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 2ixb_1_A DATA FIRST_RESID 19 DATA SEQUENCE KKVRIAFIAV GLRGQTHVEN MARRDDVEIV AFADPDPYMV GRAQEILKKN DATA SEQUENCE GKKPAKVFGN GNDDYKNMLK DKNIDAVFVS SPWEWHHEHG VAAMKAGKIV DATA SEQUENCE GMEVSGAITL EECWDYVKVS EQTGVPLMAL ENVCYRRDVM AILNMVRKGM DATA SEQUENCE FGELVHGTGG YQHDLRPVLF NSGINGKNGD GVEFGEKAFS EAKWRTNHYK DATA SEQUENCE NRNGELYPTH GVGPLHTMMD INRGNRLLRL SSFASKARGL HKYIVDKGGE DATA SEQUENCE SHPNAKVEWK QGDIVTTQIQ CHNGETIVLT HDTSLQRPYN LGFKVQGTEG DATA SEQUENCE LWEDFGWGEA AQGFIYFEKI MNHSHRWDSS EKWIKEYDHP MWKKHEQKAV DATA SEQUENCE GAGHGGMDYF LDNTFVECIK RNEAFPLDVY DLATWYSITP LSEKSIAENG DATA SEQUENCE AVQEIPDFTN GKWKNAKNTF AINDDY 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.581 176.600 -0.032 0.000 0.988 19 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 19 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 20 K N 1.153 121.538 120.400 -0.024 0.000 2.156 20 K HA 0.530 4.851 4.320 0.002 0.000 0.250 20 K C -0.561 176.025 176.600 -0.023 0.000 0.955 20 K CA -0.882 55.392 56.287 -0.021 0.000 0.855 20 K CB 2.236 34.732 32.500 -0.007 0.000 1.101 20 K HN -0.127 nan 8.250 nan 0.000 0.434 21 V N 3.241 123.140 119.914 -0.025 0.000 2.488 21 V HA 0.225 4.347 4.120 0.002 0.000 0.277 21 V C 0.047 176.138 176.094 -0.006 0.000 1.046 21 V CA -0.797 61.482 62.300 -0.035 0.000 0.986 21 V CB 0.659 32.445 31.823 -0.061 0.000 0.989 21 V HN 0.699 nan 8.190 nan 0.000 0.475 22 R N 5.643 126.136 120.500 -0.013 0.000 2.205 22 R HA 0.555 4.896 4.340 0.002 0.000 0.342 22 R C -0.717 175.586 176.300 0.005 0.000 1.058 22 R CA -0.171 55.933 56.100 0.007 0.000 0.904 22 R CB 0.603 30.904 30.300 0.000 0.000 1.089 22 R HN 0.600 nan 8.270 nan 0.000 0.471 23 I N 1.487 122.080 120.570 0.039 0.000 2.493 23 I HA 0.557 4.728 4.170 0.002 0.000 0.298 23 I C 0.139 176.256 176.117 0.000 0.000 0.998 23 I CA -0.855 60.448 61.300 0.005 0.000 1.137 23 I CB 2.040 40.081 38.000 0.068 0.000 1.310 23 I HN 0.537 nan 8.210 nan 0.000 0.445 24 A N 5.450 128.205 122.820 -0.108 0.000 2.435 24 A HA 0.900 5.221 4.320 0.002 0.000 0.296 24 A C -1.496 175.960 177.584 -0.214 0.000 1.147 24 A CA -0.425 51.620 52.037 0.012 0.000 0.775 24 A CB 1.248 20.289 19.000 0.068 0.000 1.340 24 A HN 0.522 nan 8.150 nan 0.000 0.427 25 F N 0.234 120.341 119.950 0.261 0.000 2.539 25 F HA 0.447 4.975 4.527 0.002 0.000 0.328 25 F C -0.210 175.655 175.800 0.108 0.000 1.148 25 F CA -0.141 57.992 58.000 0.221 0.000 0.940 25 F CB 1.801 40.956 39.000 0.260 0.000 1.194 25 F HN 0.298 nan 8.300 nan 0.000 0.438 26 I N 4.242 124.870 120.570 0.096 0.000 2.291 26 I HA 0.541 4.712 4.170 0.002 0.000 0.292 26 I C 0.059 176.118 176.117 -0.097 0.000 1.064 26 I CA -0.346 60.888 61.300 -0.110 0.000 1.269 26 I CB 0.318 38.080 38.000 -0.396 0.000 1.418 26 I HN 0.838 nan 8.210 nan 0.000 0.485 27 A N 4.655 127.441 122.820 -0.057 0.000 2.430 27 A HA -0.021 4.300 4.320 0.002 0.000 0.684 27 A C -0.198 177.377 177.584 -0.015 0.000 0.145 27 A CA -0.078 51.931 52.037 -0.047 0.000 0.049 27 A CB -1.276 17.691 19.000 -0.055 0.000 3.963 27 A HN 1.075 nan 8.150 nan 0.000 0.546 28 V N 1.896 121.753 119.914 -0.095 0.000 2.699 28 V HA 0.698 4.819 4.120 0.002 0.000 0.311 28 V C 1.041 177.043 176.094 -0.153 0.000 1.160 28 V CA 0.485 62.650 62.300 -0.225 0.000 1.313 28 V CB -0.085 31.398 31.823 -0.567 0.000 1.553 28 V HN 2.087 nan 8.190 nan 0.000 0.630 29 G N 0.395 109.162 108.800 -0.055 0.000 2.485 29 G HA2 0.334 4.295 3.960 0.002 0.000 0.260 29 G HA3 0.334 4.295 3.960 0.002 0.000 0.260 29 G C 0.722 175.615 174.900 -0.011 0.000 1.459 29 G CA -0.479 44.618 45.100 -0.005 0.000 1.060 29 G HN 0.395 nan 8.290 nan 0.000 0.546 30 L N -0.968 120.270 121.223 0.025 0.000 2.083 30 L HA -0.036 4.305 4.340 0.002 0.000 0.209 30 L C 2.954 179.829 176.870 0.008 0.000 1.083 30 L CA 1.134 55.991 54.840 0.028 0.000 0.752 30 L CB -0.287 41.802 42.059 0.050 0.000 0.899 30 L HN 0.388 nan 8.230 nan 0.000 0.433 31 R N 0.608 121.134 120.500 0.044 0.000 2.080 31 R HA -0.008 4.333 4.340 0.002 0.000 0.222 31 R C 2.172 178.458 176.300 -0.023 0.000 1.107 31 R CA 1.348 57.462 56.100 0.024 0.000 0.980 31 R CB -1.050 29.334 30.300 0.140 0.000 0.879 31 R HN 0.207 nan 8.270 nan 0.000 0.439 32 G N 0.349 109.174 108.800 0.041 0.000 2.469 32 G HA2 -0.335 3.626 3.960 0.002 0.000 0.219 32 G HA3 -0.335 3.626 3.960 0.002 0.000 0.219 32 G C 1.302 176.099 174.900 -0.172 0.000 1.150 32 G CA 0.880 45.995 45.100 0.026 0.000 0.763 32 G HN 0.440 nan 8.290 nan 0.000 0.561 33 Q N -0.435 119.242 119.800 -0.206 0.000 2.112 33 Q HA -0.114 4.228 4.340 0.002 0.000 0.206 33 Q C 2.870 178.742 176.000 -0.212 0.000 0.987 33 Q CA 1.862 57.514 55.803 -0.252 0.000 0.858 33 Q CB -0.321 28.312 28.738 -0.174 0.000 0.905 33 Q HN 0.450 nan 8.270 nan 0.000 0.420 34 T N -0.086 114.351 114.554 -0.195 0.000 2.684 34 T HA -0.169 4.183 4.350 0.002 0.000 0.267 34 T C 1.446 175.988 174.700 -0.262 0.000 1.036 34 T CA 1.293 63.266 62.100 -0.213 0.000 1.148 34 T CB -0.271 68.434 68.868 -0.272 0.000 0.863 34 T HN 0.378 nan 8.240 nan 0.000 0.436 35 H N 0.319 119.261 119.070 -0.213 0.000 2.387 35 H HA 0.031 4.588 4.556 0.002 0.000 0.299 35 H C 2.494 177.668 175.328 -0.257 0.000 1.090 35 H CA 0.866 56.700 56.048 -0.357 0.000 1.332 35 H CB -0.707 28.643 29.762 -0.687 0.000 1.386 35 H HN 0.200 nan 8.280 nan 0.000 0.516 36 V N 1.023 120.752 119.914 -0.310 0.000 2.287 36 V HA -0.251 3.870 4.120 0.002 0.000 0.248 36 V C 2.550 178.571 176.094 -0.122 0.000 1.053 36 V CA 2.166 64.196 62.300 -0.449 0.000 1.027 36 V CB -0.425 31.006 31.823 -0.653 0.000 0.646 36 V HN 0.339 nan 8.190 nan 0.000 0.447 37 E N 0.553 120.697 120.200 -0.093 0.000 2.077 37 E HA -0.225 4.126 4.350 0.002 0.000 0.193 37 E C 2.043 178.679 176.600 0.061 0.000 0.989 37 E CA 1.664 58.062 56.400 -0.002 0.000 0.800 37 E CB -0.194 29.527 29.700 0.036 0.000 0.746 37 E HN 0.578 nan 8.360 nan 0.000 0.452 38 N N -0.277 118.455 118.700 0.054 0.000 2.120 38 N HA -0.143 4.598 4.740 0.002 0.000 0.188 38 N C 1.539 177.118 175.510 0.116 0.000 1.024 38 N CA 1.361 54.465 53.050 0.090 0.000 0.852 38 N CB -0.183 38.334 38.487 0.051 0.000 1.003 38 N HN 0.280 nan 8.380 nan 0.000 0.424 39 M N 0.422 120.109 119.600 0.144 0.000 2.200 39 M HA 0.107 4.589 4.480 0.002 0.000 0.265 39 M C 2.069 178.462 176.300 0.155 0.000 1.066 39 M CA 0.542 55.965 55.300 0.204 0.000 1.127 39 M CB -1.267 31.556 32.600 0.371 0.000 1.379 39 M HN 0.072 nan 8.290 nan 0.000 0.420 40 A N 0.146 123.037 122.820 0.118 0.000 2.015 40 A HA -0.116 4.205 4.320 0.002 0.000 0.219 40 A C 2.251 179.875 177.584 0.067 0.000 1.163 40 A CA 1.173 53.260 52.037 0.084 0.000 0.646 40 A CB -0.532 18.500 19.000 0.052 0.000 0.806 40 A HN 0.484 nan 8.150 nan 0.000 0.448 41 R N -0.676 119.870 120.500 0.076 0.000 2.299 41 R HA 0.100 4.441 4.340 0.002 0.000 0.197 41 R C 0.005 176.347 176.300 0.070 0.000 0.971 41 R CA 0.089 56.229 56.100 0.067 0.000 1.030 41 R CB 0.112 30.462 30.300 0.082 0.000 0.932 41 R HN 0.416 nan 8.270 nan 0.000 0.477 42 R N 1.028 121.576 120.500 0.080 0.000 2.474 42 R HA 0.053 4.394 4.340 0.002 0.000 0.295 42 R C 0.172 176.504 176.300 0.052 0.000 0.980 42 R CA -0.412 55.730 56.100 0.070 0.000 0.934 42 R CB 0.855 31.200 30.300 0.075 0.000 1.101 42 R HN 0.060 nan 8.270 nan 0.000 0.469 43 D N 0.314 120.737 120.400 0.038 0.000 2.350 43 D HA -0.111 4.530 4.640 0.002 0.000 0.213 43 D C 0.360 176.673 176.300 0.021 0.000 1.031 43 D CA 0.313 54.329 54.000 0.027 0.000 0.861 43 D CB 0.123 40.934 40.800 0.019 0.000 0.926 43 D HN 0.553 nan 8.370 nan 0.000 0.520 44 D N 0.330 120.742 120.400 0.020 0.000 2.358 44 D HA 0.089 4.730 4.640 0.002 0.000 0.224 44 D C -0.054 176.254 176.300 0.014 0.000 1.123 44 D CA -0.553 53.451 54.000 0.006 0.000 0.833 44 D CB 0.201 40.994 40.800 -0.012 0.000 0.946 44 D HN 0.021 nan 8.370 nan 0.000 0.505 45 V N -0.130 119.806 119.914 0.038 0.000 2.841 45 V HA 0.361 4.482 4.120 0.002 0.000 0.310 45 V C -0.688 175.446 176.094 0.066 0.000 1.090 45 V CA -0.931 61.405 62.300 0.060 0.000 0.930 45 V CB 2.699 34.585 31.823 0.105 0.000 1.014 45 V HN 0.031 nan 8.190 nan 0.000 0.425 46 E N 3.213 123.452 120.200 0.065 0.000 2.191 46 E HA 0.515 4.867 4.350 0.002 0.000 0.263 46 E C -1.242 175.415 176.600 0.095 0.000 0.881 46 E CA -0.638 55.800 56.400 0.063 0.000 0.757 46 E CB 1.758 31.479 29.700 0.034 0.000 1.147 46 E HN 0.606 nan 8.360 nan 0.000 0.414 47 I N 5.941 126.582 120.570 0.117 0.000 2.294 47 I HA 0.009 4.180 4.170 0.002 0.000 0.295 47 I C 1.552 177.698 176.117 0.049 0.000 1.098 47 I CA -0.182 61.223 61.300 0.175 0.000 1.277 47 I CB 0.783 38.922 38.000 0.231 0.000 1.434 47 I HN 0.478 nan 8.210 nan 0.000 0.498 48 V N 4.527 124.476 119.914 0.057 0.000 2.379 48 V HA 0.358 4.479 4.120 0.002 0.000 0.243 48 V C 0.830 176.896 176.094 -0.046 0.000 1.035 48 V CA 0.980 63.284 62.300 0.008 0.000 1.035 48 V CB 0.032 31.877 31.823 0.036 0.000 0.673 48 V HN 0.672 nan 8.190 nan 0.000 0.457 49 A N -1.116 121.702 122.820 -0.003 0.000 2.594 49 A HA 0.779 5.101 4.320 0.002 0.000 0.295 49 A C -1.289 176.389 177.584 0.157 0.000 1.071 49 A CA -0.644 51.405 52.037 0.020 0.000 0.685 49 A CB 1.148 20.300 19.000 0.254 0.000 1.285 49 A HN 0.417 nan 8.150 nan 0.000 0.405 50 F N 0.405 120.518 119.950 0.272 0.000 2.508 50 F HA 0.680 5.208 4.527 0.002 0.000 0.325 50 F C 0.619 176.577 175.800 0.262 0.000 1.090 50 F CA -0.828 57.314 58.000 0.237 0.000 0.945 50 F CB 2.555 41.629 39.000 0.124 0.000 1.156 50 F HN 0.736 nan 8.300 nan 0.000 0.463 51 A N 2.703 125.756 122.820 0.387 0.000 2.363 51 A HA 0.553 4.874 4.320 0.002 0.000 0.296 51 A C -1.558 176.106 177.584 0.134 0.000 1.237 51 A CA -0.371 51.824 52.037 0.263 0.000 0.773 51 A CB 0.736 19.834 19.000 0.163 0.000 1.153 51 A HN 0.689 nan 8.150 nan 0.000 0.473 52 D N 3.823 124.299 120.400 0.128 0.000 2.931 52 D HA 0.305 4.946 4.640 0.002 0.000 0.215 52 D C -2.407 173.930 176.300 0.061 0.000 1.297 52 D CA -0.939 53.090 54.000 0.047 0.000 0.892 52 D CB 2.667 43.477 40.800 0.018 0.000 1.642 52 D HN 0.203 nan 8.370 nan 0.000 0.560 53 P HA 0.039 nan 4.420 nan 0.000 0.237 53 P C 0.098 177.435 177.300 0.062 0.000 1.178 53 P CA 0.289 63.419 63.100 0.048 0.000 0.766 53 P CB 0.559 32.274 31.700 0.025 0.000 0.876 54 D N 0.821 121.261 120.400 0.067 0.000 2.396 54 D HA 0.141 4.782 4.640 0.002 0.000 0.225 54 D C -1.659 174.705 176.300 0.107 0.000 1.121 54 D CA -2.195 51.866 54.000 0.102 0.000 0.853 54 D CB 1.694 42.572 40.800 0.130 0.000 1.043 54 D HN -0.065 nan 8.370 nan 0.000 0.500 55 P HA -0.139 nan 4.420 nan 0.000 0.218 55 P C 1.239 178.605 177.300 0.111 0.000 1.149 55 P CA 0.782 63.940 63.100 0.097 0.000 0.817 55 P CB 0.019 31.774 31.700 0.092 0.000 0.785 56 Y N -0.282 120.048 120.300 0.049 0.000 2.181 56 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 56 Y C 2.194 178.122 175.900 0.048 0.000 1.146 56 Y CA 1.640 59.769 58.100 0.049 0.000 1.164 56 Y CB -0.547 37.953 38.460 0.066 0.000 0.982 56 Y HN -0.223 nan 8.280 nan 0.000 0.515 57 M N -0.737 118.891 119.600 0.046 0.000 2.086 57 M HA -0.188 4.293 4.480 0.002 0.000 0.261 57 M C 2.192 178.388 176.300 -0.174 0.000 1.067 57 M CA 1.177 56.434 55.300 -0.071 0.000 1.116 57 M CB -1.303 31.322 32.600 0.041 0.000 1.348 57 M HN 0.248 nan 8.290 nan 0.000 0.407 58 V N 0.493 120.348 119.914 -0.098 0.000 2.392 58 V HA -0.213 3.908 4.120 0.002 0.000 0.249 58 V C 2.626 178.669 176.094 -0.085 0.000 1.059 58 V CA 2.092 64.339 62.300 -0.087 0.000 1.051 58 V CB -1.596 30.253 31.823 0.043 0.000 0.658 58 V HN 0.590 nan 8.190 nan 0.000 0.455 59 G N 0.387 109.122 108.800 -0.109 0.000 2.418 59 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 59 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 59 G C 1.646 176.449 174.900 -0.163 0.000 1.158 59 G CA 0.714 45.747 45.100 -0.112 0.000 0.771 59 G HN 0.540 nan 8.290 nan 0.000 0.545 60 R N 0.646 120.978 120.500 -0.280 0.000 2.115 60 R HA 0.209 4.550 4.340 0.002 0.000 0.226 60 R C 2.860 179.046 176.300 -0.190 0.000 1.100 60 R CA 0.962 56.913 56.100 -0.248 0.000 0.980 60 R CB -0.432 29.681 30.300 -0.312 0.000 0.875 60 R HN 0.296 nan 8.270 nan 0.000 0.445 61 A N 1.733 124.407 122.820 -0.243 0.000 1.898 61 A HA -0.144 4.178 4.320 0.002 0.000 0.216 61 A C 2.116 179.671 177.584 -0.049 0.000 1.181 61 A CA 0.982 52.833 52.037 -0.309 0.000 0.620 61 A CB -0.226 18.312 19.000 -0.770 0.000 0.819 61 A HN 0.187 nan 8.150 nan 0.000 0.442 62 Q N -0.754 119.088 119.800 0.071 0.000 2.224 62 Q HA -0.180 4.161 4.340 0.002 0.000 0.203 62 Q C 1.796 177.823 176.000 0.044 0.000 0.970 62 Q CA 1.607 57.499 55.803 0.148 0.000 0.865 62 Q CB -0.185 28.623 28.738 0.117 0.000 0.922 62 Q HN 0.759 nan 8.270 nan 0.000 0.445 63 E N 0.601 120.793 120.200 -0.013 0.000 2.208 63 E HA -0.023 4.328 4.350 0.002 0.000 0.193 63 E C 1.781 178.364 176.600 -0.029 0.000 0.988 63 E CA 0.370 56.753 56.400 -0.028 0.000 0.828 63 E CB -0.032 29.637 29.700 -0.053 0.000 0.763 63 E HN 0.305 nan 8.360 nan 0.000 0.478 64 I N -0.258 120.289 120.570 -0.038 0.000 2.252 64 I HA -0.224 3.947 4.170 0.002 0.000 0.245 64 I C 1.536 177.648 176.117 -0.009 0.000 1.102 64 I CA 0.337 61.613 61.300 -0.040 0.000 1.385 64 I CB -0.090 37.867 38.000 -0.072 0.000 1.064 64 I HN 0.174 nan 8.210 nan 0.000 0.414 65 L N 0.792 122.031 121.223 0.026 0.000 2.017 65 L HA -0.221 4.120 4.340 0.002 0.000 0.208 65 L C 2.434 179.313 176.870 0.015 0.000 1.073 65 L CA 1.776 56.638 54.840 0.038 0.000 0.745 65 L CB -1.110 40.988 42.059 0.066 0.000 0.894 65 L HN 0.181 nan 8.230 nan 0.000 0.432 66 K N -0.117 120.288 120.400 0.009 0.000 2.097 66 K HA -0.247 4.075 4.320 0.002 0.000 0.206 66 K C 2.227 178.823 176.600 -0.008 0.000 1.049 66 K CA 1.524 57.810 56.287 -0.001 0.000 0.933 66 K CB 0.004 32.502 32.500 -0.003 0.000 0.717 66 K HN 0.144 nan 8.250 nan 0.000 0.442 67 K N 0.397 120.788 120.400 -0.015 0.000 2.147 67 K HA -0.087 4.234 4.320 0.002 0.000 0.205 67 K C 1.167 177.755 176.600 -0.021 0.000 1.049 67 K CA 1.361 57.634 56.287 -0.023 0.000 0.936 67 K CB 0.106 32.584 32.500 -0.037 0.000 0.722 67 K HN 0.163 nan 8.250 nan 0.000 0.446 68 N N -0.300 118.392 118.700 -0.012 0.000 2.270 68 N HA 0.036 4.777 4.740 0.002 0.000 0.198 68 N C 0.226 175.737 175.510 0.002 0.000 1.117 68 N CA 0.856 53.903 53.050 -0.005 0.000 0.845 68 N CB 1.166 39.656 38.487 0.004 0.000 0.980 68 N HN 0.422 nan 8.380 nan 0.000 0.486 69 G N 1.350 110.149 108.800 -0.000 0.000 2.160 69 G HA2 -0.250 3.711 3.960 0.002 0.000 0.251 69 G HA3 -0.250 3.711 3.960 0.002 0.000 0.251 69 G C -0.039 174.864 174.900 0.005 0.000 1.008 69 G CA 0.292 45.392 45.100 0.001 0.000 0.724 69 G HN 0.137 nan 8.290 nan 0.000 0.514 70 K N 0.518 120.924 120.400 0.009 0.000 2.118 70 K HA 0.426 4.748 4.320 0.002 0.000 0.254 70 K C 0.831 177.433 176.600 0.002 0.000 0.961 70 K CA -0.714 55.579 56.287 0.011 0.000 0.876 70 K CB 1.607 34.121 32.500 0.024 0.000 1.077 70 K HN 0.603 nan 8.250 nan 0.000 0.440 71 K N 1.311 121.708 120.400 -0.005 0.000 2.219 71 K HA 0.288 4.609 4.320 0.002 0.000 0.258 71 K C -2.232 174.347 176.600 -0.034 0.000 1.008 71 K CA -1.329 54.948 56.287 -0.017 0.000 0.928 71 K CB -0.356 32.133 32.500 -0.019 0.000 0.983 71 K HN 0.146 nan 8.250 nan 0.000 0.484 72 P HA -0.030 nan 4.420 nan 0.000 0.270 72 P C -1.090 176.124 177.300 -0.143 0.000 1.227 72 P CA -0.169 62.890 63.100 -0.069 0.000 0.788 72 P CB 0.485 32.156 31.700 -0.048 0.000 0.926 73 A N 1.260 123.915 122.820 -0.275 0.000 2.303 73 A HA 0.405 4.726 4.320 0.002 0.000 0.317 73 A C 0.041 177.462 177.584 -0.271 0.000 1.149 73 A CA -0.693 51.086 52.037 -0.429 0.000 0.822 73 A CB 0.302 18.596 19.000 -1.177 0.000 1.131 73 A HN 0.494 nan 8.150 nan 0.000 0.493 74 K N 1.199 121.490 120.400 -0.183 0.000 2.401 74 K HA 0.391 4.713 4.320 0.002 0.000 0.278 74 K C -0.990 175.536 176.600 -0.123 0.000 1.018 74 K CA -0.034 56.164 56.287 -0.149 0.000 0.981 74 K CB 0.388 32.826 32.500 -0.103 0.000 0.933 74 K HN 0.394 nan 8.250 nan 0.000 0.477 75 V N 5.806 125.613 119.914 -0.180 0.000 2.398 75 V HA 0.322 4.443 4.120 0.002 0.000 0.286 75 V C -0.799 175.160 176.094 -0.226 0.000 1.026 75 V CA -0.650 61.626 62.300 -0.040 0.000 0.868 75 V CB 0.936 32.771 31.823 0.021 0.000 0.982 75 V HN 0.604 nan 8.190 nan 0.000 0.443 76 F N 3.105 123.106 119.950 0.086 0.000 2.310 76 F HA 0.555 5.083 4.527 0.002 0.000 0.365 76 F C 1.124 176.965 175.800 0.068 0.000 1.080 76 F CA -0.451 57.589 58.000 0.066 0.000 1.187 76 F CB 1.428 40.467 39.000 0.065 0.000 1.465 76 F HN 0.591 nan 8.300 nan 0.000 0.496 77 G N 1.243 110.131 108.800 0.146 0.000 3.453 77 G HA2 -0.044 3.917 3.960 0.002 0.000 0.263 77 G HA3 -0.044 3.917 3.960 0.002 0.000 0.263 77 G C 0.196 175.150 174.900 0.090 0.000 1.060 77 G CA -0.345 44.823 45.100 0.112 0.000 0.793 77 G HN 0.520 nan 8.290 nan 0.000 0.532 78 N N 1.326 120.087 118.700 0.101 0.000 2.968 78 N HA 0.413 5.154 4.740 0.002 0.000 0.271 78 N C 0.890 176.450 175.510 0.083 0.000 1.174 78 N CA 0.557 53.655 53.050 0.080 0.000 1.096 78 N CB -0.074 38.457 38.487 0.074 0.000 1.403 78 N HN 0.317 nan 8.380 nan 0.000 0.522 79 G N 2.578 111.423 108.800 0.075 0.000 2.760 79 G HA2 -0.286 3.676 3.960 0.002 0.000 0.246 79 G HA3 -0.286 3.676 3.960 0.002 0.000 0.246 79 G C 0.446 175.388 174.900 0.069 0.000 1.359 79 G CA -0.530 44.614 45.100 0.074 0.000 0.861 79 G HN 0.564 nan 8.290 nan 0.000 0.541 80 N N 0.284 119.028 118.700 0.073 0.000 2.396 80 N HA -0.026 4.715 4.740 0.002 0.000 0.180 80 N C 1.123 176.725 175.510 0.153 0.000 1.028 80 N CA 1.508 54.565 53.050 0.011 0.000 0.893 80 N CB -0.019 38.504 38.487 0.060 0.000 0.967 80 N HN 0.527 nan 8.380 nan 0.000 0.440 81 D N 0.003 120.493 120.400 0.150 0.000 2.349 81 D HA -0.009 4.632 4.640 0.002 0.000 0.214 81 D C 0.739 176.931 176.300 -0.180 0.000 1.063 81 D CA 0.116 54.133 54.000 0.029 0.000 0.847 81 D CB 0.064 40.882 40.800 0.030 0.000 0.933 81 D HN 0.053 nan 8.370 nan 0.000 0.513 82 D N -0.178 120.224 120.400 0.003 0.000 2.312 82 D HA -0.142 4.499 4.640 0.002 0.000 0.211 82 D C 1.826 178.086 176.300 -0.066 0.000 0.964 82 D CA 0.451 54.467 54.000 0.028 0.000 0.877 82 D CB -0.011 40.897 40.800 0.180 0.000 0.924 82 D HN 0.406 nan 8.370 nan 0.000 0.515 83 Y N 0.296 120.576 120.300 -0.032 0.000 2.256 83 Y HA -0.077 4.474 4.550 0.002 0.000 0.288 83 Y C 1.839 177.654 175.900 -0.143 0.000 1.155 83 Y CA 0.987 59.015 58.100 -0.120 0.000 1.203 83 Y CB -0.559 37.849 38.460 -0.085 0.000 0.980 83 Y HN -0.183 nan 8.280 nan 0.000 0.530 84 K N 0.555 120.495 120.400 -0.766 0.000 2.103 84 K HA -0.149 4.172 4.320 0.002 0.000 0.207 84 K C 1.604 178.037 176.600 -0.278 0.000 1.048 84 K CA 1.501 57.496 56.287 -0.486 0.000 0.930 84 K CB -0.240 31.968 32.500 -0.486 0.000 0.716 84 K HN 0.445 nan 8.250 nan 0.000 0.444 85 N N 0.814 119.340 118.700 -0.289 0.000 2.300 85 N HA -0.103 4.638 4.740 0.002 0.000 0.179 85 N C 1.715 176.914 175.510 -0.518 0.000 1.016 85 N CA 0.849 53.758 53.050 -0.235 0.000 0.876 85 N CB -0.050 38.431 38.487 -0.011 0.000 0.979 85 N HN 0.209 nan 8.380 nan 0.000 0.432 86 M N 0.695 119.692 119.600 -1.005 0.000 2.175 86 M HA -0.029 4.452 4.480 0.002 0.000 0.264 86 M C 1.517 177.579 176.300 -0.398 0.000 1.063 86 M CA 1.162 55.785 55.300 -1.128 0.000 1.119 86 M CB 0.061 32.062 32.600 -0.998 0.000 1.377 86 M HN 0.014 nan 8.290 nan 0.000 0.415 87 L N -0.158 120.919 121.223 -0.245 0.000 2.465 87 L HA -0.143 4.199 4.340 0.002 0.000 0.224 87 L C 1.845 178.666 176.870 -0.081 0.000 1.145 87 L CA 0.775 55.552 54.840 -0.105 0.000 0.834 87 L CB -0.387 41.655 42.059 -0.029 0.000 0.944 87 L HN 0.228 nan 8.230 nan 0.000 0.451 88 K N -0.506 119.834 120.400 -0.100 0.000 2.432 88 K HA -0.076 4.245 4.320 0.002 0.000 0.196 88 K C 0.452 177.036 176.600 -0.027 0.000 1.038 88 K CA 0.157 56.414 56.287 -0.051 0.000 0.986 88 K CB -0.053 32.422 32.500 -0.040 0.000 0.782 88 K HN 0.055 nan 8.250 nan 0.000 0.485 89 D N 1.412 121.793 120.400 -0.033 0.000 2.342 89 D HA -0.004 4.638 4.640 0.002 0.000 0.260 89 D C 0.292 176.589 176.300 -0.006 0.000 1.278 89 D CA 0.331 54.332 54.000 0.002 0.000 0.910 89 D CB 0.743 41.557 40.800 0.024 0.000 1.079 89 D HN -0.039 nan 8.370 nan 0.000 0.496 90 K N 2.691 123.090 120.400 -0.001 0.000 2.362 90 K HA -0.075 4.246 4.320 0.002 0.000 0.200 90 K C 1.234 177.829 176.600 -0.008 0.000 1.046 90 K CA 0.369 56.652 56.287 -0.007 0.000 0.952 90 K CB 0.211 32.708 32.500 -0.005 0.000 0.753 90 K HN 0.399 nan 8.250 nan 0.000 0.466 91 N N 1.098 119.798 118.700 -0.001 0.000 2.244 91 N HA -0.061 4.680 4.740 0.002 0.000 0.183 91 N C 0.670 176.176 175.510 -0.007 0.000 1.016 91 N CA 0.703 53.752 53.050 -0.001 0.000 0.866 91 N CB 0.005 38.497 38.487 0.008 0.000 0.980 91 N HN 0.168 nan 8.380 nan 0.000 0.430 92 I N 2.049 122.615 120.570 -0.007 0.000 2.598 92 I HA -0.069 4.102 4.170 0.002 0.000 0.284 92 I C 0.937 177.036 176.117 -0.029 0.000 1.140 92 I CA 0.003 61.294 61.300 -0.014 0.000 1.420 92 I CB 0.635 38.625 38.000 -0.016 0.000 1.387 92 I HN -0.090 nan 8.210 nan 0.000 0.553 93 D N 4.966 125.343 120.400 -0.039 0.000 2.201 93 D HA 0.177 4.819 4.640 0.002 0.000 0.209 93 D C 0.520 176.778 176.300 -0.071 0.000 0.961 93 D CA 0.780 54.745 54.000 -0.059 0.000 0.861 93 D CB 0.442 41.198 40.800 -0.073 0.000 0.997 93 D HN 0.608 nan 8.370 nan 0.000 0.486 94 A N 0.181 122.956 122.820 -0.074 0.000 2.556 94 A HA 0.627 4.948 4.320 0.002 0.000 0.294 94 A C -0.994 176.537 177.584 -0.087 0.000 1.091 94 A CA -0.640 51.351 52.037 -0.076 0.000 0.704 94 A CB 1.865 20.788 19.000 -0.127 0.000 1.300 94 A HN -0.002 nan 8.150 nan 0.000 0.406 95 V N -1.852 117.996 119.914 -0.109 0.000 2.876 95 V HA 0.875 4.996 4.120 0.002 0.000 0.312 95 V C -1.145 174.750 176.094 -0.331 0.000 1.085 95 V CA -0.940 61.248 62.300 -0.186 0.000 0.945 95 V CB 1.513 33.267 31.823 -0.115 0.000 1.017 95 V HN 0.705 nan 8.190 nan 0.000 0.428 96 F N 2.128 121.831 119.950 -0.412 0.000 2.408 96 F HA 0.681 5.209 4.527 0.002 0.000 0.344 96 F C 0.296 175.952 175.800 -0.240 0.000 1.112 96 F CA -0.445 57.302 58.000 -0.422 0.000 1.096 96 F CB 2.000 40.733 39.000 -0.446 0.000 1.129 96 F HN 0.380 nan 8.300 nan 0.000 0.486 97 V N 3.220 123.087 119.914 -0.078 0.000 2.328 97 V HA 0.267 4.388 4.120 0.002 0.000 0.278 97 V C -0.229 175.844 176.094 -0.035 0.000 1.021 97 V CA -0.324 61.930 62.300 -0.078 0.000 0.838 97 V CB 1.174 32.923 31.823 -0.124 0.000 0.999 97 V HN 0.839 nan 8.190 nan 0.000 0.447 98 S N 2.326 118.060 115.700 0.056 0.000 2.740 98 S HA 0.197 4.668 4.470 0.002 0.000 0.244 98 S C 0.485 175.164 174.600 0.131 0.000 1.101 98 S CA -0.501 57.783 58.200 0.139 0.000 1.123 98 S CB 0.452 63.777 63.200 0.208 0.000 1.012 98 S HN 0.838 nan 8.310 nan 0.000 0.491 99 S N 1.426 117.217 115.700 0.151 0.000 2.707 99 S HA 0.659 5.130 4.470 0.002 0.000 0.276 99 S C -2.949 171.662 174.600 0.017 0.000 1.179 99 S CA -1.559 56.709 58.200 0.114 0.000 0.992 99 S CB -0.140 63.239 63.200 0.299 0.000 1.030 99 S HN 0.034 nan 8.310 nan 0.000 0.554 100 P HA 0.029 nan 4.420 nan 0.000 0.269 100 P C 0.452 177.491 177.300 -0.435 0.000 1.217 100 P CA -0.305 62.101 63.100 -1.157 0.000 0.783 100 P CB 0.164 31.216 31.700 -1.080 0.000 0.898 101 W N 2.007 122.881 121.300 -0.709 0.000 2.318 101 W HA -0.163 4.498 4.660 0.002 0.000 0.313 101 W C 1.950 178.284 176.519 -0.309 0.000 1.221 101 W CA 1.628 58.581 57.345 -0.653 0.000 1.266 101 W CB -1.652 27.562 29.460 -0.411 0.000 1.150 101 W HN 0.482 nan 8.180 nan 0.000 0.496 102 E N -1.242 119.044 120.200 0.143 0.000 2.333 102 E HA -0.217 4.134 4.350 0.002 0.000 0.198 102 E C 1.517 178.035 176.600 -0.137 0.000 1.007 102 E CA 1.191 57.612 56.400 0.036 0.000 0.845 102 E CB -1.195 28.512 29.700 0.010 0.000 0.766 102 E HN 0.432 nan 8.360 nan 0.000 0.507 103 W N 0.456 121.745 121.300 -0.018 0.000 3.211 103 W HA 0.237 4.898 4.660 0.002 0.000 0.292 103 W C 2.051 178.590 176.519 0.034 0.000 1.268 103 W CA -0.247 57.034 57.345 -0.105 0.000 1.702 103 W CB 0.058 29.413 29.460 -0.176 0.000 1.092 103 W HN 0.197 nan 8.180 nan 0.000 0.643 104 H N -1.364 117.859 119.070 0.255 0.000 2.293 104 H HA -0.250 4.307 4.556 0.002 0.000 0.300 104 H C 2.196 177.729 175.328 0.342 0.000 1.082 104 H CA 1.691 57.932 56.048 0.322 0.000 1.308 104 H CB -0.274 29.723 29.762 0.391 0.000 1.375 104 H HN 0.199 nan 8.280 nan 0.000 0.495 105 H N 1.147 120.412 119.070 0.326 0.000 2.293 105 H HA -0.143 4.414 4.556 0.002 0.000 0.300 105 H C 2.168 177.488 175.328 -0.014 0.000 1.082 105 H CA 1.762 57.827 56.048 0.027 0.000 1.308 105 H CB 0.022 29.695 29.762 -0.150 0.000 1.375 105 H HN 0.444 nan 8.280 nan 0.000 0.495 106 E N -0.473 119.657 120.200 -0.117 0.000 2.077 106 E HA -0.198 4.153 4.350 0.002 0.000 0.193 106 E C 2.138 178.681 176.600 -0.095 0.000 0.989 106 E CA 1.241 57.547 56.400 -0.158 0.000 0.800 106 E CB -0.070 29.585 29.700 -0.075 0.000 0.746 106 E HN 0.691 nan 8.360 nan 0.000 0.452 107 H N -1.464 117.568 119.070 -0.064 0.000 2.363 107 H HA -0.014 4.543 4.556 0.002 0.000 0.301 107 H C 2.063 177.342 175.328 -0.082 0.000 1.074 107 H CA 0.628 56.550 56.048 -0.210 0.000 1.354 107 H CB -0.032 29.609 29.762 -0.202 0.000 1.397 107 H HN 0.265 nan 8.280 nan 0.000 0.516 108 G N 0.487 109.361 108.800 0.123 0.000 2.404 108 G HA2 -0.241 3.721 3.960 0.002 0.000 0.215 108 G HA3 -0.241 3.721 3.960 0.002 0.000 0.215 108 G C 1.868 176.799 174.900 0.052 0.000 1.174 108 G CA 1.399 46.566 45.100 0.112 0.000 0.780 108 G HN 0.394 nan 8.290 nan 0.000 0.537 109 V N -1.083 118.797 119.914 -0.057 0.000 2.453 109 V HA 0.218 4.339 4.120 0.002 0.000 0.247 109 V C 2.906 178.983 176.094 -0.029 0.000 1.048 109 V CA 1.701 63.943 62.300 -0.096 0.000 1.049 109 V CB -0.851 30.801 31.823 -0.285 0.000 0.672 109 V HN 0.376 nan 8.190 nan 0.000 0.457 110 A N 0.819 123.647 122.820 0.014 0.000 1.933 110 A HA 0.083 4.405 4.320 0.002 0.000 0.218 110 A C 2.483 180.119 177.584 0.087 0.000 1.175 110 A CA 2.289 54.386 52.037 0.100 0.000 0.628 110 A CB -0.992 18.178 19.000 0.283 0.000 0.814 110 A HN 0.941 nan 8.150 nan 0.000 0.444 111 A N -0.493 122.370 122.820 0.070 0.000 1.873 111 A HA -0.100 4.221 4.320 0.002 0.000 0.215 111 A C 2.260 179.854 177.584 0.016 0.000 1.186 111 A CA 1.767 53.826 52.037 0.037 0.000 0.616 111 A CB -0.534 18.473 19.000 0.011 0.000 0.823 111 A HN 0.507 nan 8.150 nan 0.000 0.442 112 M N -0.841 118.767 119.600 0.014 0.000 2.159 112 M HA -0.159 4.322 4.480 0.002 0.000 0.263 112 M C 2.068 178.372 176.300 0.006 0.000 1.063 112 M CA 1.648 56.953 55.300 0.007 0.000 1.110 112 M CB -0.298 32.308 32.600 0.011 0.000 1.374 112 M HN 0.327 nan 8.290 nan 0.000 0.411 113 K N 0.185 120.591 120.400 0.011 0.000 2.148 113 K HA -0.017 4.304 4.320 0.002 0.000 0.204 113 K C 1.784 178.389 176.600 0.007 0.000 1.050 113 K CA 1.224 57.517 56.287 0.010 0.000 0.942 113 K CB -0.136 32.372 32.500 0.013 0.000 0.724 113 K HN 0.262 nan 8.250 nan 0.000 0.446 114 A N 0.443 123.269 122.820 0.010 0.000 2.235 114 A HA 0.165 4.486 4.320 0.002 0.000 0.208 114 A C 1.232 178.812 177.584 -0.007 0.000 1.172 114 A CA 0.785 52.823 52.037 0.001 0.000 0.786 114 A CB -0.405 18.596 19.000 0.002 0.000 0.804 114 A HN 0.394 nan 8.150 nan 0.000 0.479 115 G N -0.435 108.361 108.800 -0.007 0.000 2.149 115 G HA2 -0.190 3.771 3.960 0.002 0.000 0.235 115 G HA3 -0.190 3.771 3.960 0.002 0.000 0.235 115 G C -0.262 174.626 174.900 -0.021 0.000 1.018 115 G CA 0.199 45.291 45.100 -0.014 0.000 0.728 115 G HN 0.376 nan 8.290 nan 0.000 0.508 116 K N 0.383 120.773 120.400 -0.017 0.000 2.235 116 K HA 0.548 4.869 4.320 0.002 0.000 0.266 116 K C 0.763 177.351 176.600 -0.019 0.000 0.980 116 K CA -1.010 55.261 56.287 -0.025 0.000 0.849 116 K CB 1.769 34.253 32.500 -0.027 0.000 1.098 116 K HN 0.303 nan 8.250 nan 0.000 0.445 117 I N 2.213 122.769 120.570 -0.023 0.000 2.710 117 I HA -0.036 4.135 4.170 0.002 0.000 0.286 117 I C 0.094 176.237 176.117 0.044 0.000 1.181 117 I CA -0.121 61.189 61.300 0.017 0.000 1.430 117 I CB 0.459 38.448 38.000 -0.019 0.000 1.367 117 I HN 0.077 nan 8.210 nan 0.000 0.577 118 V N 5.354 125.307 119.914 0.065 0.000 2.495 118 V HA 0.516 4.638 4.120 0.002 0.000 0.298 118 V C 0.495 176.495 176.094 -0.157 0.000 1.031 118 V CA -0.627 61.642 62.300 -0.052 0.000 0.871 118 V CB 1.622 33.390 31.823 -0.092 0.000 0.988 118 V HN 0.889 nan 8.190 nan 0.000 0.432 119 G N 4.044 112.514 108.800 -0.549 0.000 2.377 119 G HA2 0.561 4.523 3.960 0.002 0.000 0.316 119 G HA3 0.561 4.523 3.960 0.002 0.000 0.316 119 G C -0.723 173.808 174.900 -0.614 0.000 1.115 119 G CA -0.453 44.009 45.100 -1.064 0.000 0.952 119 G HN 0.530 nan 8.290 nan 0.000 0.441 120 M N 2.661 121.986 119.600 -0.458 0.000 2.149 120 M HA 0.406 4.888 4.480 0.002 0.000 0.342 120 M C 0.112 176.274 176.300 -0.231 0.000 1.068 120 M CA -0.988 54.107 55.300 -0.342 0.000 0.991 120 M CB 1.052 33.418 32.600 -0.389 0.000 1.596 120 M HN 0.334 nan 8.290 nan 0.000 0.439 121 E N 2.296 122.396 120.200 -0.166 0.000 2.408 121 E HA 0.213 4.564 4.350 0.002 0.000 0.259 121 E C -0.523 176.168 176.600 0.151 0.000 1.110 121 E CA -0.000 56.423 56.400 0.039 0.000 0.929 121 E CB 0.722 30.520 29.700 0.163 0.000 0.971 121 E HN 0.646 nan 8.360 nan 0.000 0.438 122 V N -0.232 119.799 119.914 0.195 0.000 2.953 122 V HA 0.705 4.827 4.120 0.002 0.000 0.304 122 V C 0.422 176.574 176.094 0.097 0.000 1.073 122 V CA 0.223 62.591 62.300 0.113 0.000 1.064 122 V CB 1.149 32.857 31.823 -0.191 0.000 1.047 122 V HN 0.881 nan 8.190 nan 0.000 0.478 123 S N 1.392 116.934 115.700 -0.262 0.000 2.636 123 S HA 0.579 5.051 4.470 0.002 0.000 0.277 123 S C -0.236 173.785 174.600 -0.965 0.000 1.154 123 S CA -0.355 57.440 58.200 -0.676 0.000 1.069 123 S CB 0.359 63.005 63.200 -0.925 0.000 1.226 123 S HN 2.122 nan 8.310 nan 0.000 0.457 124 G N 0.020 108.148 108.800 -1.119 0.000 2.685 124 G HA2 0.846 4.807 3.960 0.002 0.000 0.298 124 G HA3 0.846 4.807 3.960 0.002 0.000 0.298 124 G C -0.169 174.215 174.900 -0.861 0.000 1.277 124 G CA -0.426 44.119 45.100 -0.924 0.000 0.986 124 G HN 1.465 nan 8.290 nan 0.000 0.487 125 A N -0.225 122.327 122.820 -0.447 0.000 2.351 125 A HA 0.531 4.852 4.320 0.002 0.000 0.257 125 A C 1.223 178.755 177.584 -0.087 0.000 1.087 125 A CA -0.509 51.458 52.037 -0.116 0.000 0.798 125 A CB 0.304 19.370 19.000 0.110 0.000 1.033 125 A HN 0.467 nan 8.150 nan 0.000 0.488 126 I N 0.555 121.119 120.570 -0.011 0.000 2.333 126 I HA -0.023 4.148 4.170 0.002 0.000 0.246 126 I C 1.503 177.629 176.117 0.015 0.000 1.106 126 I CA 2.070 63.385 61.300 0.025 0.000 1.411 126 I CB -1.578 36.449 38.000 0.046 0.000 1.082 126 I HN 0.802 nan 8.210 nan 0.000 0.420 127 T N -2.499 112.058 114.554 0.005 0.000 2.901 127 T HA 0.418 4.769 4.350 0.002 0.000 0.293 127 T C 0.459 175.190 174.700 0.053 0.000 1.084 127 T CA -0.650 61.460 62.100 0.017 0.000 1.008 127 T CB 2.298 71.161 68.868 -0.008 0.000 1.170 127 T HN -0.081 nan 8.240 nan 0.000 0.509 128 L N 0.710 121.988 121.223 0.092 0.000 2.201 128 L HA 0.120 4.461 4.340 0.002 0.000 0.212 128 L C 2.211 179.215 176.870 0.222 0.000 1.105 128 L CA 1.831 56.772 54.840 0.168 0.000 0.775 128 L CB -0.979 41.196 42.059 0.193 0.000 0.913 128 L HN 0.782 nan 8.230 nan 0.000 0.440 129 E N -0.049 120.239 120.200 0.146 0.000 2.072 129 E HA -0.192 4.160 4.350 0.002 0.000 0.191 129 E C 2.049 178.682 176.600 0.054 0.000 0.985 129 E CA 1.329 57.814 56.400 0.141 0.000 0.801 129 E CB -0.225 29.499 29.700 0.040 0.000 0.750 129 E HN 0.552 nan 8.360 nan 0.000 0.452 130 E N -0.096 120.042 120.200 -0.104 0.000 2.097 130 E HA -0.236 4.116 4.350 0.002 0.000 0.196 130 E C 2.104 178.673 176.600 -0.052 0.000 1.000 130 E CA 1.410 57.637 56.400 -0.288 0.000 0.804 130 E CB -0.301 29.265 29.700 -0.224 0.000 0.740 130 E HN 0.301 nan 8.360 nan 0.000 0.454 131 C N -0.188 119.167 119.300 0.091 0.000 2.432 131 C HA -0.137 4.324 4.460 0.002 0.000 0.277 131 C C 2.301 177.253 174.990 -0.064 0.000 1.249 131 C CA 0.424 59.431 59.018 -0.019 0.000 1.725 131 C CB -1.315 26.272 27.740 -0.255 0.000 2.028 131 C HN 0.571 nan 8.230 nan 0.000 0.477 132 W N 0.896 122.305 121.300 0.182 0.000 2.388 132 W HA -0.112 4.549 4.660 0.002 0.000 0.294 132 W C 2.265 178.859 176.519 0.124 0.000 1.212 132 W CA 1.429 58.922 57.345 0.247 0.000 1.271 132 W CB -0.403 29.205 29.460 0.248 0.000 1.126 132 W HN 0.338 nan 8.180 nan 0.000 0.535 133 D N -1.416 119.153 120.400 0.281 0.000 2.178 133 D HA -0.213 4.428 4.640 0.002 0.000 0.202 133 D C 1.710 178.075 176.300 0.108 0.000 0.974 133 D CA 1.301 55.402 54.000 0.168 0.000 0.841 133 D CB -0.242 40.644 40.800 0.144 0.000 0.953 133 D HN 0.077 nan 8.370 nan 0.000 0.478 134 Y N -0.155 120.199 120.300 0.091 0.000 2.114 134 Y HA -0.144 4.407 4.550 0.002 0.000 0.284 134 Y C 2.531 178.385 175.900 -0.076 0.000 1.143 134 Y CA 0.811 58.891 58.100 -0.033 0.000 1.135 134 Y CB -0.779 37.581 38.460 -0.166 0.000 0.980 134 Y HN -0.094 nan 8.280 nan 0.000 0.499 135 V N 0.072 120.046 119.914 0.100 0.000 2.358 135 V HA -0.247 3.874 4.120 0.002 0.000 0.246 135 V C 2.251 178.412 176.094 0.111 0.000 1.047 135 V CA 1.703 64.012 62.300 0.014 0.000 1.035 135 V CB -0.437 31.443 31.823 0.095 0.000 0.658 135 V HN 0.304 nan 8.190 nan 0.000 0.452 136 K N -0.051 120.472 120.400 0.205 0.000 2.062 136 K HA -0.021 4.300 4.320 0.002 0.000 0.205 136 K C 2.144 178.805 176.600 0.102 0.000 1.051 136 K CA 0.955 57.348 56.287 0.177 0.000 0.941 136 K CB -0.739 31.878 32.500 0.195 0.000 0.719 136 K HN 0.388 nan 8.250 nan 0.000 0.440 137 V N 1.287 121.251 119.914 0.083 0.000 2.343 137 V HA -0.207 3.915 4.120 0.002 0.000 0.247 137 V C 2.584 178.697 176.094 0.031 0.000 1.051 137 V CA 2.001 64.329 62.300 0.048 0.000 1.036 137 V CB -0.451 31.390 31.823 0.031 0.000 0.654 137 V HN 0.345 nan 8.190 nan 0.000 0.451 138 S N -0.767 114.944 115.700 0.019 0.000 2.368 138 S HA -0.191 4.281 4.470 0.002 0.000 0.224 138 S C 1.953 176.548 174.600 -0.008 0.000 1.029 138 S CA 1.630 59.820 58.200 -0.016 0.000 0.988 138 S CB -0.176 62.977 63.200 -0.078 0.000 0.838 138 S HN 0.713 nan 8.310 nan 0.000 0.462 139 E N 0.325 120.535 120.200 0.016 0.000 2.106 139 E HA -0.118 4.234 4.350 0.002 0.000 0.192 139 E C 2.453 179.080 176.600 0.046 0.000 0.984 139 E CA 0.952 57.382 56.400 0.050 0.000 0.806 139 E CB -0.080 29.684 29.700 0.107 0.000 0.750 139 E HN 0.597 nan 8.360 nan 0.000 0.458 140 Q N -0.225 119.601 119.800 0.043 0.000 2.083 140 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 140 Q C 2.476 178.489 176.000 0.021 0.000 0.969 140 Q CA 1.822 57.645 55.803 0.035 0.000 0.838 140 Q CB -0.022 28.738 28.738 0.036 0.000 0.900 140 Q HN 0.369 nan 8.270 nan 0.000 0.436 141 T N -3.274 111.289 114.554 0.016 0.000 2.904 141 T HA 0.057 4.409 4.350 0.002 0.000 0.267 141 T C 1.490 176.190 174.700 0.001 0.000 1.059 141 T CA 1.015 63.119 62.100 0.007 0.000 1.137 141 T CB -0.029 68.842 68.868 0.005 0.000 0.879 141 T HN 0.475 nan 8.240 nan 0.000 0.467 142 G N 0.538 109.339 108.800 0.001 0.000 2.143 142 G HA2 -0.206 3.755 3.960 0.002 0.000 0.249 142 G HA3 -0.206 3.755 3.960 0.002 0.000 0.249 142 G C 0.036 174.924 174.900 -0.020 0.000 0.981 142 G CA 0.013 45.109 45.100 -0.007 0.000 0.665 142 G HN 0.783 nan 8.290 nan 0.000 0.528 143 V N 3.007 122.911 119.914 -0.016 0.000 2.364 143 V HA 0.477 4.598 4.120 0.002 0.000 0.272 143 V C -1.153 174.936 176.094 -0.008 0.000 1.036 143 V CA -1.365 60.925 62.300 -0.018 0.000 0.880 143 V CB 1.462 33.279 31.823 -0.009 0.000 0.991 143 V HN 0.249 nan 8.190 nan 0.000 0.460 144 P HA 0.401 nan 4.420 nan 0.000 0.276 144 P C -0.899 176.509 177.300 0.180 0.000 1.244 144 P CA -0.494 62.641 63.100 0.057 0.000 0.801 144 P CB 1.794 33.483 31.700 -0.017 0.000 1.006 145 L N 1.937 123.249 121.223 0.148 0.000 2.386 145 L HA 0.602 4.943 4.340 0.002 0.000 0.271 145 L C -0.560 176.254 176.870 -0.093 0.000 0.993 145 L CA -1.090 53.753 54.840 0.005 0.000 0.819 145 L CB 1.983 43.949 42.059 -0.154 0.000 1.294 145 L HN 0.314 nan 8.230 nan 0.000 0.414 146 M N 4.387 123.713 119.600 -0.457 0.000 2.268 146 M HA 0.584 5.065 4.480 0.002 0.000 0.344 146 M C -0.369 175.667 176.300 -0.440 0.000 1.106 146 M CA -0.476 54.442 55.300 -0.637 0.000 1.010 146 M CB 1.629 33.533 32.600 -1.160 0.000 1.649 146 M HN 0.751 nan 8.290 nan 0.000 0.443 147 A N 6.170 128.790 122.820 -0.334 0.000 2.395 147 A HA 0.344 4.665 4.320 0.002 0.000 0.286 147 A C -0.207 177.333 177.584 -0.074 0.000 1.193 147 A CA -0.372 51.516 52.037 -0.249 0.000 0.852 147 A CB -0.513 18.297 19.000 -0.316 0.000 1.118 147 A HN 0.975 nan 8.150 nan 0.000 0.524 148 L N 2.586 123.764 121.223 -0.075 0.000 2.437 148 L HA 0.132 4.473 4.340 0.002 0.000 0.243 148 L C 0.473 177.447 176.870 0.174 0.000 1.346 148 L CA -0.121 54.735 54.840 0.027 0.000 1.233 148 L CB -0.449 41.593 42.059 -0.029 0.000 1.436 148 L HN 0.686 nan 8.230 nan 0.000 0.416 149 E N 1.625 121.971 120.200 0.242 0.000 2.001 149 E HA 0.041 4.392 4.350 0.002 0.000 0.279 149 E C 0.992 177.804 176.600 0.353 0.000 1.045 149 E CA -0.296 56.257 56.400 0.255 0.000 0.833 149 E CB 0.467 30.286 29.700 0.198 0.000 1.077 149 E HN 0.339 nan 8.360 nan 0.000 0.397 150 N N 3.996 122.920 118.700 0.374 0.000 2.409 150 N HA -0.104 4.637 4.740 0.002 0.000 0.179 150 N C 1.157 176.909 175.510 0.403 0.000 1.032 150 N CA 0.655 53.954 53.050 0.415 0.000 0.898 150 N CB -0.207 38.468 38.487 0.314 0.000 0.971 150 N HN 0.278 nan 8.380 nan 0.000 0.441 151 V N 0.736 120.843 119.914 0.321 0.000 2.759 151 V HA -0.155 3.966 4.120 0.002 0.000 0.256 151 V C 2.275 178.480 176.094 0.186 0.000 1.080 151 V CA 0.832 63.292 62.300 0.266 0.000 1.101 151 V CB -0.845 31.147 31.823 0.282 0.000 0.698 151 V HN 0.390 nan 8.190 nan 0.000 0.477 152 C N -0.693 118.678 119.300 0.118 0.000 2.419 152 C HA -0.139 4.322 4.460 0.002 0.000 0.283 152 C C 2.101 177.097 174.990 0.011 0.000 1.373 152 C CA 0.656 59.611 59.018 -0.107 0.000 1.781 152 C CB -1.180 26.321 27.740 -0.399 0.000 1.886 152 C HN 0.643 nan 8.230 nan 0.000 0.520 153 Y N -0.283 120.212 120.300 0.325 0.000 2.524 153 Y HA 0.243 4.794 4.550 0.002 0.000 0.266 153 Y C 1.226 177.372 175.900 0.411 0.000 1.180 153 Y CA -0.167 58.144 58.100 0.352 0.000 1.244 153 Y CB -0.327 38.337 38.460 0.341 0.000 1.125 153 Y HN 0.165 nan 8.280 nan 0.000 0.524 154 R N 1.073 121.801 120.500 0.381 0.000 2.543 154 R HA 0.060 4.401 4.340 0.002 0.000 0.277 154 R C 1.672 178.039 176.300 0.113 0.000 1.074 154 R CA 0.007 56.284 56.100 0.295 0.000 1.076 154 R CB 0.549 30.978 30.300 0.215 0.000 0.993 154 R HN 0.288 nan 8.270 nan 0.000 0.459 155 R N 1.745 122.149 120.500 -0.159 0.000 2.091 155 R HA -0.178 4.164 4.340 0.002 0.000 0.238 155 R C 1.349 177.419 176.300 -0.382 0.000 1.136 155 R CA 2.286 57.953 56.100 -0.721 0.000 0.959 155 R CB -0.092 29.456 30.300 -1.253 0.000 0.856 155 R HN 0.797 nan 8.270 nan 0.000 0.437 156 D N -0.381 119.880 120.400 -0.232 0.000 2.117 156 D HA -0.127 4.514 4.640 0.002 0.000 0.198 156 D C 1.881 178.014 176.300 -0.279 0.000 0.982 156 D CA 1.064 54.947 54.000 -0.195 0.000 0.828 156 D CB -0.643 40.116 40.800 -0.068 0.000 0.967 156 D HN 0.133 nan 8.370 nan 0.000 0.464 157 V N 1.044 120.834 119.914 -0.206 0.000 2.332 157 V HA -0.250 3.872 4.120 0.002 0.000 0.248 157 V C 2.811 178.782 176.094 -0.205 0.000 1.055 157 V CA 1.876 64.006 62.300 -0.283 0.000 1.038 157 V CB -0.531 31.172 31.823 -0.201 0.000 0.651 157 V HN 0.219 nan 8.190 nan 0.000 0.450 158 M N -0.550 119.001 119.600 -0.081 0.000 2.229 158 M HA -0.116 4.365 4.480 0.002 0.000 0.264 158 M C 2.372 178.718 176.300 0.076 0.000 1.063 158 M CA 1.865 57.180 55.300 0.025 0.000 1.114 158 M CB -0.587 32.063 32.600 0.084 0.000 1.387 158 M HN 0.425 nan 8.290 nan 0.000 0.420 159 A N 0.862 123.666 122.820 -0.027 0.000 1.902 159 A HA -0.125 4.196 4.320 0.002 0.000 0.217 159 A C 2.018 179.576 177.584 -0.043 0.000 1.181 159 A CA 1.177 53.218 52.037 0.006 0.000 0.623 159 A CB -0.590 18.392 19.000 -0.030 0.000 0.818 159 A HN 0.354 nan 8.150 nan 0.000 0.443 160 I N -0.593 119.834 120.570 -0.239 0.000 2.252 160 I HA -0.188 3.983 4.170 0.002 0.000 0.245 160 I C 2.444 178.443 176.117 -0.196 0.000 1.102 160 I CA 1.159 62.266 61.300 -0.321 0.000 1.385 160 I CB -1.240 36.272 38.000 -0.813 0.000 1.064 160 I HN 0.356 nan 8.210 nan 0.000 0.414 161 L N 1.746 122.878 121.223 -0.152 0.000 2.013 161 L HA -0.277 4.065 4.340 0.002 0.000 0.212 161 L C 2.241 179.127 176.870 0.027 0.000 1.073 161 L CA 2.070 56.882 54.840 -0.048 0.000 0.753 161 L CB -1.054 41.032 42.059 0.046 0.000 0.890 161 L HN 0.246 nan 8.230 nan 0.000 0.432 162 N N -0.740 118.006 118.700 0.077 0.000 2.120 162 N HA -0.221 4.520 4.740 0.002 0.000 0.188 162 N C 1.798 177.311 175.510 0.004 0.000 1.024 162 N CA 2.214 55.293 53.050 0.049 0.000 0.852 162 N CB -0.194 38.330 38.487 0.062 0.000 1.003 162 N HN 0.435 nan 8.380 nan 0.000 0.424 163 M N -0.772 118.828 119.600 0.001 0.000 2.132 163 M HA -0.110 4.372 4.480 0.002 0.000 0.263 163 M C 2.032 178.389 176.300 0.094 0.000 1.065 163 M CA 0.945 56.218 55.300 -0.045 0.000 1.122 163 M CB -0.214 32.435 32.600 0.082 0.000 1.365 163 M HN -0.012 nan 8.290 nan 0.000 0.411 164 V N 0.591 120.579 119.914 0.122 0.000 2.287 164 V HA -0.296 3.825 4.120 0.002 0.000 0.248 164 V C 2.315 178.436 176.094 0.046 0.000 1.053 164 V CA 1.951 64.303 62.300 0.086 0.000 1.027 164 V CB -0.714 31.038 31.823 -0.119 0.000 0.646 164 V HN 0.449 nan 8.190 nan 0.000 0.447 165 R N -0.234 120.276 120.500 0.017 0.000 2.148 165 R HA -0.093 4.248 4.340 0.002 0.000 0.227 165 R C 2.237 178.535 176.300 -0.003 0.000 1.103 165 R CA 0.948 57.055 56.100 0.013 0.000 0.983 165 R CB -0.244 30.068 30.300 0.020 0.000 0.874 165 R HN 0.476 nan 8.270 nan 0.000 0.451 166 K N -0.522 119.863 120.400 -0.025 0.000 2.439 166 K HA -0.003 4.318 4.320 0.002 0.000 0.197 166 K C 0.902 177.465 176.600 -0.063 0.000 1.041 166 K CA 0.729 56.983 56.287 -0.055 0.000 0.970 166 K CB 0.382 32.816 32.500 -0.110 0.000 0.773 166 K HN 0.416 nan 8.250 nan 0.000 0.479 167 G N 0.742 109.523 108.800 -0.033 0.000 2.157 167 G HA2 -0.286 3.675 3.960 0.002 0.000 0.239 167 G HA3 -0.286 3.675 3.960 0.002 0.000 0.239 167 G C 0.745 175.612 174.900 -0.056 0.000 0.982 167 G CA 0.267 45.354 45.100 -0.022 0.000 0.650 167 G HN 0.176 nan 8.290 nan 0.000 0.527 168 M N -0.756 118.770 119.600 -0.124 0.000 2.296 168 M HA 0.258 4.739 4.480 0.002 0.000 0.265 168 M C 1.877 178.064 176.300 -0.188 0.000 1.064 168 M CA 1.269 56.347 55.300 -0.370 0.000 1.109 168 M CB -0.166 31.966 32.600 -0.780 0.000 1.396 168 M HN 0.242 nan 8.290 nan 0.000 0.430 169 F N 0.228 120.204 119.950 0.043 0.000 2.797 169 F HA 0.251 4.779 4.527 0.002 0.000 0.302 169 F C 1.806 177.641 175.800 0.058 0.000 1.130 169 F CA 0.367 58.446 58.000 0.132 0.000 1.387 169 F CB -0.405 38.662 39.000 0.111 0.000 1.107 169 F HN 0.292 nan 8.300 nan 0.000 0.577 170 G N 0.753 109.641 108.800 0.147 0.000 2.574 170 G HA2 -0.365 3.596 3.960 0.002 0.000 0.286 170 G HA3 -0.365 3.596 3.960 0.002 0.000 0.286 170 G C -0.041 174.924 174.900 0.110 0.000 1.212 170 G CA -0.016 45.137 45.100 0.090 0.000 0.979 170 G HN 0.339 nan 8.290 nan 0.000 0.557 171 E N 0.370 120.623 120.200 0.089 0.000 2.167 171 E HA 0.487 4.838 4.350 0.002 0.000 0.284 171 E C 0.580 177.239 176.600 0.099 0.000 1.016 171 E CA -0.568 55.880 56.400 0.080 0.000 0.817 171 E CB 0.241 29.978 29.700 0.061 0.000 1.080 171 E HN 0.454 nan 8.360 nan 0.000 0.397 172 L N 4.636 125.912 121.223 0.088 0.000 2.426 172 L HA 0.091 4.432 4.340 0.002 0.000 0.271 172 L C 1.146 178.067 176.870 0.084 0.000 1.169 172 L CA -0.286 54.607 54.840 0.087 0.000 0.836 172 L CB 0.962 43.044 42.059 0.038 0.000 1.112 172 L HN 0.616 nan 8.230 nan 0.000 0.465 173 V N -1.608 118.372 119.914 0.109 0.000 3.539 173 V HA 0.315 4.436 4.120 0.002 0.000 0.262 173 V C -0.094 176.106 176.094 0.176 0.000 1.381 173 V CA -0.000 62.368 62.300 0.114 0.000 1.060 173 V CB 0.111 31.992 31.823 0.098 0.000 0.842 173 V HN 0.880 nan 8.190 nan 0.000 0.445 174 H N -0.566 118.530 119.070 0.044 0.000 3.079 174 H HA 0.728 5.285 4.556 0.002 0.000 0.356 174 H C -0.499 174.857 175.328 0.047 0.000 1.221 174 H CA 0.189 56.261 56.048 0.040 0.000 1.185 174 H CB 1.903 31.690 29.762 0.042 0.000 1.882 174 H HN 0.475 nan 8.280 nan 0.000 0.543 175 G N 1.321 109.820 108.800 -0.501 0.000 2.696 175 G HA2 0.536 4.497 3.960 0.002 0.000 0.295 175 G HA3 0.536 4.497 3.960 0.002 0.000 0.295 175 G C -1.182 173.451 174.900 -0.446 0.000 1.398 175 G CA -0.332 44.559 45.100 -0.349 0.000 0.920 175 G HN 0.797 nan 8.290 nan 0.000 0.492 176 T N -2.018 112.412 114.554 -0.207 0.000 2.906 176 T HA 0.930 5.282 4.350 0.002 0.000 0.295 176 T C 0.103 174.802 174.700 -0.002 0.000 1.075 176 T CA -0.130 61.897 62.100 -0.121 0.000 1.005 176 T CB 2.229 71.041 68.868 -0.092 0.000 1.136 176 T HN 2.011 nan 8.240 nan 0.000 0.498 177 G N -1.249 107.522 108.800 -0.050 0.000 2.495 177 G HA2 0.743 4.705 3.960 0.002 0.000 0.294 177 G HA3 0.743 4.705 3.960 0.002 0.000 0.294 177 G C -0.654 174.145 174.900 -0.169 0.000 1.397 177 G CA -0.266 44.738 45.100 -0.160 0.000 0.790 177 G HN 1.624 nan 8.290 nan 0.000 0.486 178 G N -1.988 106.665 108.800 -0.245 0.000 2.411 178 G HA2 0.520 4.481 3.960 0.002 0.000 0.295 178 G HA3 0.520 4.481 3.960 0.002 0.000 0.295 178 G C -2.067 172.790 174.900 -0.071 0.000 1.542 178 G CA -0.658 44.380 45.100 -0.103 0.000 0.814 178 G HN 1.281 nan 8.290 nan 0.000 0.557 179 Y N 1.669 121.932 120.300 -0.062 0.000 2.585 179 Y HA 0.486 5.037 4.550 0.002 0.000 0.354 179 Y C 0.441 176.258 175.900 -0.139 0.000 1.024 179 Y CA -0.324 57.764 58.100 -0.020 0.000 1.321 179 Y CB 0.477 39.071 38.460 0.222 0.000 1.151 179 Y HN 0.349 nan 8.280 nan 0.000 0.525 180 Q N 6.506 125.984 119.800 -0.537 0.000 2.523 180 Q HA 0.254 4.596 4.340 0.002 0.000 0.251 180 Q C -1.334 174.308 176.000 -0.598 0.000 1.033 180 Q CA -0.313 55.189 55.803 -0.501 0.000 0.746 180 Q CB 1.317 29.847 28.738 -0.346 0.000 1.189 180 Q HN 0.764 nan 8.270 nan 0.000 0.508 181 H N 1.282 119.894 119.070 -0.763 0.000 3.096 181 H HA 0.096 4.653 4.556 0.002 0.000 0.335 181 H C -1.322 173.797 175.328 -0.349 0.000 0.990 181 H CA -0.859 54.854 56.048 -0.559 0.000 1.393 181 H CB 1.484 30.826 29.762 -0.700 0.000 1.742 181 H HN 0.464 nan 8.280 nan 0.000 0.501 182 D N 5.495 125.848 120.400 -0.079 0.000 2.356 182 D HA -0.013 4.629 4.640 0.002 0.000 0.272 182 D C 0.442 176.519 176.300 -0.371 0.000 1.337 182 D CA 0.278 54.158 54.000 -0.200 0.000 0.970 182 D CB 0.466 41.208 40.800 -0.098 0.000 1.092 182 D HN 0.581 nan 8.370 nan 0.000 0.516 183 L N 3.779 124.754 121.223 -0.414 0.000 2.728 183 L HA 0.220 4.561 4.340 0.002 0.000 0.238 183 L C 2.189 178.793 176.870 -0.444 0.000 1.143 183 L CA -0.310 54.265 54.840 -0.441 0.000 0.937 183 L CB 0.068 41.898 42.059 -0.382 0.000 1.225 183 L HN 0.302 nan 8.230 nan 0.000 0.507 184 R N 1.315 121.516 120.500 -0.499 0.000 2.096 184 R HA -0.148 4.194 4.340 0.002 0.000 0.240 184 R C -0.593 175.399 176.300 -0.513 0.000 1.139 184 R CA 1.638 57.318 56.100 -0.701 0.000 0.952 184 R CB -1.195 28.352 30.300 -1.255 0.000 0.854 184 R HN 0.311 nan 8.270 nan 0.000 0.436 185 P HA -0.012 nan 4.420 nan 0.000 0.237 185 P C 0.928 178.189 177.300 -0.066 0.000 1.178 185 P CA 0.960 64.022 63.100 -0.064 0.000 0.766 185 P CB 0.283 31.967 31.700 -0.026 0.000 0.876 186 V N -0.596 119.207 119.914 -0.184 0.000 3.085 186 V HA 0.040 4.161 4.120 0.002 0.000 0.245 186 V C 2.357 178.255 176.094 -0.326 0.000 1.114 186 V CA 0.748 62.921 62.300 -0.210 0.000 1.108 186 V CB -0.483 31.197 31.823 -0.239 0.000 0.798 186 V HN -0.011 nan 8.190 nan 0.000 0.471 187 L N -1.105 119.851 121.223 -0.445 0.000 2.418 187 L HA 0.175 4.516 4.340 0.002 0.000 0.218 187 L C -0.087 176.242 176.870 -0.902 0.000 1.125 187 L CA 0.899 55.288 54.840 -0.752 0.000 0.835 187 L CB 0.028 41.482 42.059 -1.008 0.000 0.953 187 L HN 0.219 nan 8.230 nan 0.000 0.454 188 F N -0.055 119.817 119.950 -0.130 0.000 2.557 188 F HA 0.356 4.884 4.527 0.002 0.000 0.316 188 F C -0.091 175.740 175.800 0.050 0.000 1.141 188 F CA -1.128 56.883 58.000 0.019 0.000 0.922 188 F CB 1.443 40.501 39.000 0.097 0.000 1.194 188 F HN -0.065 nan 8.300 nan 0.000 0.443 189 N N -1.427 117.410 118.700 0.229 0.000 3.316 189 N HA 0.341 5.083 4.740 0.002 0.000 0.300 189 N C -0.003 175.595 175.510 0.146 0.000 1.567 189 N CA -0.365 52.787 53.050 0.170 0.000 0.821 189 N CB 0.617 39.202 38.487 0.162 0.000 1.748 189 N HN 0.224 nan 8.380 nan 0.000 0.603 190 S N -2.878 112.881 115.700 0.098 0.000 2.470 190 S HA 0.306 4.777 4.470 0.002 0.000 0.225 190 S C 1.473 176.113 174.600 0.067 0.000 1.006 190 S CA 0.795 59.036 58.200 0.068 0.000 0.934 190 S CB -0.749 62.466 63.200 0.024 0.000 0.778 190 S HN 1.684 nan 8.310 nan 0.000 0.517 191 G N 0.960 109.811 108.800 0.085 0.000 2.176 191 G HA2 -0.203 3.759 3.960 0.002 0.000 0.232 191 G HA3 -0.203 3.759 3.960 0.002 0.000 0.232 191 G C 0.024 174.919 174.900 -0.009 0.000 0.986 191 G CA -0.057 45.094 45.100 0.085 0.000 0.643 191 G HN 0.557 nan 8.290 nan 0.000 0.522 192 I N 1.807 122.322 120.570 -0.091 0.000 2.618 192 I HA 0.102 4.274 4.170 0.002 0.000 0.284 192 I C 0.416 176.223 176.117 -0.518 0.000 1.146 192 I CA -0.673 60.493 61.300 -0.225 0.000 1.425 192 I CB 0.358 38.248 38.000 -0.185 0.000 1.383 192 I HN 0.025 nan 8.210 nan 0.000 0.562 193 N N 4.903 123.209 118.700 -0.656 0.000 2.447 193 N HA 0.111 4.852 4.740 0.002 0.000 0.263 193 N C 0.936 175.719 175.510 -1.212 0.000 1.226 193 N CA 1.153 53.470 53.050 -1.222 0.000 0.906 193 N CB 1.004 38.637 38.487 -1.424 0.000 1.060 193 N HN 0.930 nan 8.380 nan 0.000 0.468 194 G N 1.345 109.132 108.800 -1.688 0.000 2.175 194 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 194 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 194 G C -0.162 174.529 174.900 -0.348 0.000 0.982 194 G CA -0.074 44.664 45.100 -0.604 0.000 0.641 194 G HN 0.527 nan 8.290 nan 0.000 0.527 195 K N 0.417 120.529 120.400 -0.480 0.000 2.324 195 K HA 0.582 4.903 4.320 0.002 0.000 0.253 195 K C -0.779 175.883 176.600 0.104 0.000 0.932 195 K CA -0.938 55.285 56.287 -0.106 0.000 0.799 195 K CB 1.661 34.086 32.500 -0.124 0.000 1.154 195 K HN 0.086 nan 8.250 nan 0.000 0.425 196 N N -0.402 118.372 118.700 0.123 0.000 2.453 196 N HA 0.325 5.066 4.740 0.002 0.000 0.290 196 N C 0.283 175.844 175.510 0.084 0.000 1.250 196 N CA 0.109 53.237 53.050 0.131 0.000 0.815 196 N CB 1.726 40.281 38.487 0.113 0.000 1.381 196 N HN 0.779 nan 8.380 nan 0.000 0.510 197 G N 0.806 109.663 108.800 0.095 0.000 2.283 197 G HA2 -0.240 3.722 3.960 0.002 0.000 0.280 197 G HA3 -0.240 3.722 3.960 0.002 0.000 0.280 197 G C -0.099 174.851 174.900 0.083 0.000 1.029 197 G CA 0.935 46.101 45.100 0.111 0.000 0.840 197 G HN 0.788 nan 8.290 nan 0.000 0.505 198 D N -1.091 119.351 120.400 0.069 0.000 2.650 198 D HA 0.501 5.142 4.640 0.002 0.000 0.265 198 D C 0.814 177.125 176.300 0.019 0.000 1.339 198 D CA 0.491 54.508 54.000 0.028 0.000 0.816 198 D CB 0.256 41.064 40.800 0.013 0.000 1.091 198 D HN 1.301 nan 8.370 nan 0.000 0.483 199 G N -1.234 107.586 108.800 0.033 0.000 2.342 199 G HA2 0.329 4.290 3.960 0.002 0.000 0.297 199 G HA3 0.329 4.290 3.960 0.002 0.000 0.297 199 G C -1.119 173.799 174.900 0.029 0.000 1.313 199 G CA -0.352 44.757 45.100 0.015 0.000 0.830 199 G HN -0.019 nan 8.290 nan 0.000 0.506 200 V N 0.907 120.806 119.914 -0.024 0.000 3.166 200 V HA 0.282 4.403 4.120 0.002 0.000 0.332 200 V C -0.226 175.990 176.094 0.203 0.000 1.434 200 V CA -0.061 62.191 62.300 -0.081 0.000 1.121 200 V CB 0.513 32.044 31.823 -0.487 0.000 1.062 200 V HN 0.548 nan 8.190 nan 0.000 0.489 201 E N 1.406 121.783 120.200 0.295 0.000 2.313 201 E HA 0.547 4.898 4.350 0.002 0.000 0.272 201 E C -0.628 176.246 176.600 0.458 0.000 1.038 201 E CA -0.259 56.357 56.400 0.360 0.000 0.863 201 E CB 1.944 31.770 29.700 0.209 0.000 1.060 201 E HN 0.370 nan 8.360 nan 0.000 0.402 202 F N -1.711 118.363 119.950 0.208 0.000 2.662 202 F HA 0.711 5.240 4.527 0.003 0.000 0.312 202 F C 0.370 176.212 175.800 0.070 0.000 1.113 202 F CA -0.067 57.965 58.000 0.054 0.000 0.951 202 F CB 1.268 40.233 39.000 -0.058 0.000 1.344 202 F HN 0.683 nan 8.300 nan 0.000 0.462 203 G N 1.270 110.052 108.800 -0.029 0.000 2.484 203 G HA2 -0.256 3.706 3.960 0.002 0.000 0.225 203 G HA3 -0.256 3.706 3.960 0.002 0.000 0.225 203 G C 0.495 175.382 174.900 -0.022 0.000 1.250 203 G CA 0.215 45.259 45.100 -0.093 0.000 0.926 203 G HN 1.119 nan 8.290 nan 0.000 0.581 204 E N 0.771 120.953 120.200 -0.031 0.000 2.160 204 E HA -0.170 4.181 4.350 0.002 0.000 0.195 204 E C 2.334 178.952 176.600 0.029 0.000 0.991 204 E CA 1.730 58.141 56.400 0.019 0.000 0.810 204 E CB -0.186 29.520 29.700 0.011 0.000 0.742 204 E HN 0.554 nan 8.360 nan 0.000 0.466 205 K N -0.806 119.600 120.400 0.009 0.000 2.404 205 K HA 0.300 4.621 4.320 0.002 0.000 0.194 205 K C 0.496 177.132 176.600 0.060 0.000 1.023 205 K CA 0.215 56.520 56.287 0.030 0.000 1.094 205 K CB 0.706 33.216 32.500 0.016 0.000 0.841 205 K HN -0.055 nan 8.250 nan 0.000 0.523 206 A N 1.373 124.233 122.820 0.068 0.000 2.240 206 A HA 0.537 4.858 4.320 0.002 0.000 0.292 206 A C -0.929 176.746 177.584 0.152 0.000 1.121 206 A CA -0.655 51.445 52.037 0.105 0.000 0.851 206 A CB 0.223 19.275 19.000 0.085 0.000 1.167 206 A HN 0.341 nan 8.150 nan 0.000 0.503 207 F N 0.132 120.081 119.950 -0.003 0.000 2.492 207 F HA 0.545 5.073 4.527 0.002 0.000 0.327 207 F C 0.937 176.736 175.800 -0.002 0.000 1.079 207 F CA 0.626 58.625 58.000 -0.001 0.000 0.967 207 F CB 1.486 40.470 39.000 -0.027 0.000 1.169 207 F HN 1.119 nan 8.300 nan 0.000 0.472 208 S N 2.717 117.825 115.700 -0.987 0.000 3.938 208 S HA -0.338 4.134 4.470 0.002 0.000 0.624 208 S C 1.507 175.858 174.600 -0.415 0.000 2.186 208 S CA 1.482 59.175 58.200 -0.846 0.000 4.144 208 S CB -1.472 60.957 63.200 -1.284 0.000 0.230 208 S HN 0.895 nan 8.310 nan 0.000 0.755 209 E N 1.188 121.088 120.200 -0.501 0.000 2.204 209 E HA -0.031 4.320 4.350 0.002 0.000 0.195 209 E C 2.317 178.344 176.600 -0.955 0.000 0.990 209 E CA 0.920 56.753 56.400 -0.945 0.000 0.821 209 E CB -0.423 28.806 29.700 -0.785 0.000 0.750 209 E HN 0.631 nan 8.360 nan 0.000 0.477 210 A N 1.749 124.247 122.820 -0.536 0.000 2.024 210 A HA -0.219 4.102 4.320 0.002 0.000 0.220 210 A C 1.957 179.415 177.584 -0.211 0.000 1.164 210 A CA 1.164 52.981 52.037 -0.367 0.000 0.643 210 A CB -0.252 18.642 19.000 -0.178 0.000 0.806 210 A HN 0.050 nan 8.150 nan 0.000 0.451 211 K N -1.060 119.237 120.400 -0.172 0.000 2.063 211 K HA -0.163 4.159 4.320 0.002 0.000 0.208 211 K C 1.819 178.483 176.600 0.107 0.000 1.048 211 K CA 1.815 58.118 56.287 0.026 0.000 0.928 211 K CB -0.207 32.390 32.500 0.163 0.000 0.713 211 K HN 1.003 nan 8.250 nan 0.000 0.442 212 W N -1.451 119.829 121.300 -0.033 0.000 3.520 212 W HA 0.216 4.877 4.660 0.001 0.000 0.223 212 W C 1.428 177.920 176.519 -0.044 0.000 1.110 212 W CA -0.477 56.858 57.345 -0.017 0.000 1.552 212 W CB -0.437 29.018 29.460 -0.009 0.000 0.775 212 W HN -0.180 nan 8.180 nan 0.000 0.794 213 R N 1.414 121.428 120.500 -0.810 0.000 2.073 213 R HA -0.063 4.278 4.340 0.002 0.000 0.229 213 R C 2.107 178.285 176.300 -0.203 0.000 1.120 213 R CA 2.382 58.005 56.100 -0.796 0.000 0.967 213 R CB -0.554 28.872 30.300 -1.456 0.000 0.862 213 R HN 0.005 nan 8.270 nan 0.000 0.436 214 T N 1.406 115.770 114.554 -0.317 0.000 2.803 214 T HA -0.091 4.260 4.350 0.002 0.000 0.269 214 T C 1.482 176.245 174.700 0.106 0.000 1.052 214 T CA 1.141 63.071 62.100 -0.284 0.000 1.136 214 T CB -0.284 68.210 68.868 -0.624 0.000 0.864 214 T HN 0.297 nan 8.240 nan 0.000 0.467 215 N N 0.978 119.794 118.700 0.194 0.000 2.205 215 N HA -0.123 4.618 4.740 0.002 0.000 0.186 215 N C 1.689 177.287 175.510 0.148 0.000 1.015 215 N CA 1.015 54.195 53.050 0.217 0.000 0.862 215 N CB -0.366 38.201 38.487 0.133 0.000 0.986 215 N HN 0.578 nan 8.380 nan 0.000 0.429 216 H N -0.733 118.468 119.070 0.219 0.000 2.387 216 H HA -0.079 4.478 4.556 0.003 0.000 0.299 216 H C 1.537 176.975 175.328 0.185 0.000 1.090 216 H CA 0.997 57.169 56.048 0.206 0.000 1.332 216 H CB -0.255 29.659 29.762 0.253 0.000 1.386 216 H HN 0.404 nan 8.280 nan 0.000 0.516 217 Y N 1.070 121.515 120.300 0.242 0.000 2.352 217 Y HA -0.161 4.390 4.550 0.002 0.000 0.292 217 Y C 2.745 178.870 175.900 0.375 0.000 1.136 217 Y CA 1.070 59.317 58.100 0.245 0.000 1.227 217 Y CB 0.151 38.669 38.460 0.096 0.000 0.991 217 Y HN 0.074 nan 8.280 nan 0.000 0.545 218 K N 0.029 120.718 120.400 0.482 0.000 2.137 218 K HA -0.077 4.244 4.320 0.002 0.000 0.202 218 K C 0.977 177.651 176.600 0.124 0.000 1.052 218 K CA 1.321 57.753 56.287 0.242 0.000 0.961 218 K CB 0.142 32.679 32.500 0.061 0.000 0.741 218 K HN 0.216 nan 8.250 nan 0.000 0.452 219 N N 0.344 119.116 118.700 0.120 0.000 2.282 219 N HA 0.064 4.805 4.740 0.002 0.000 0.185 219 N C -0.346 175.205 175.510 0.069 0.000 1.099 219 N CA 0.225 53.315 53.050 0.066 0.000 0.878 219 N CB 0.721 39.229 38.487 0.035 0.000 0.993 219 N HN 0.094 nan 8.380 nan 0.000 0.481 220 R N -0.029 120.526 120.500 0.092 0.000 2.837 220 R HA 0.449 4.791 4.340 0.002 0.000 0.271 220 R C -1.128 175.191 176.300 0.033 0.000 0.993 220 R CA -0.784 55.355 56.100 0.064 0.000 0.931 220 R CB 1.258 31.613 30.300 0.092 0.000 1.206 220 R HN -0.176 nan 8.270 nan 0.000 0.474 221 N N 0.101 118.803 118.700 0.004 0.000 2.581 221 N HA 0.477 5.218 4.740 0.002 0.000 0.279 221 N C -1.457 174.029 175.510 -0.040 0.000 1.124 221 N CA -0.122 52.919 53.050 -0.014 0.000 0.833 221 N CB 1.842 40.337 38.487 0.013 0.000 1.338 221 N HN 0.852 nan 8.380 nan 0.000 0.533 222 G N 0.921 109.666 108.800 -0.092 0.000 2.428 222 G HA2 0.184 4.145 3.960 0.002 0.000 0.304 222 G HA3 0.184 4.145 3.960 0.002 0.000 0.304 222 G C -1.516 173.261 174.900 -0.205 0.000 1.303 222 G CA -0.685 44.354 45.100 -0.102 0.000 0.825 222 G HN 0.267 nan 8.290 nan 0.000 0.484 223 E N 0.779 120.879 120.200 -0.168 0.000 1.774 223 E HA 0.276 4.627 4.350 0.002 0.000 0.265 223 E C 1.259 177.660 176.600 -0.332 0.000 1.207 223 E CA -0.191 56.077 56.400 -0.220 0.000 1.054 223 E CB -0.553 29.101 29.700 -0.076 0.000 1.074 223 E HN 0.361 nan 8.360 nan 0.000 0.433 224 L N 2.860 123.718 121.223 -0.609 0.000 2.551 224 L HA 0.015 4.356 4.340 0.002 0.000 0.228 224 L C 0.131 176.772 176.870 -0.383 0.000 1.153 224 L CA 0.407 54.944 54.840 -0.505 0.000 0.851 224 L CB -0.095 41.687 42.059 -0.461 0.000 0.959 224 L HN 0.473 nan 8.230 nan 0.000 0.451 225 Y N -0.029 120.061 120.300 -0.348 0.000 2.583 225 Y HA 0.231 4.782 4.550 0.002 0.000 0.303 225 Y C -2.121 173.713 175.900 -0.109 0.000 1.108 225 Y CA -2.203 55.756 58.100 -0.235 0.000 1.252 225 Y CB 0.795 39.254 38.460 -0.003 0.000 1.114 225 Y HN -0.129 nan 8.280 nan 0.000 0.594 226 P HA -0.028 nan 4.420 nan 0.000 0.235 226 P C 1.407 178.522 177.300 -0.308 0.000 1.177 226 P CA 1.241 64.238 63.100 -0.171 0.000 0.785 226 P CB 0.266 31.888 31.700 -0.130 0.000 0.885 227 T N -3.500 110.762 114.554 -0.486 0.000 2.857 227 T HA -0.154 4.197 4.350 0.002 0.000 0.266 227 T C 1.820 176.214 174.700 -0.511 0.000 1.048 227 T CA 1.052 62.782 62.100 -0.617 0.000 1.139 227 T CB -1.286 67.282 68.868 -0.501 0.000 0.874 227 T HN 0.060 nan 8.240 nan 0.000 0.455 228 H N 1.208 120.095 119.070 -0.305 0.000 2.421 228 H HA 0.142 4.700 4.556 0.002 0.000 0.298 228 H C 2.566 177.898 175.328 0.008 0.000 1.087 228 H CA 1.341 57.330 56.048 -0.098 0.000 1.330 228 H CB -0.803 28.974 29.762 0.025 0.000 1.388 228 H HN 0.595 nan 8.280 nan 0.000 0.526 229 G N -0.601 108.232 108.800 0.055 0.000 2.510 229 G HA2 -0.074 3.888 3.960 0.002 0.000 0.212 229 G HA3 -0.074 3.888 3.960 0.002 0.000 0.212 229 G C 1.825 176.751 174.900 0.043 0.000 1.151 229 G CA 0.543 45.687 45.100 0.073 0.000 0.817 229 G HN 0.341 nan 8.290 nan 0.000 0.534 230 V N 1.363 121.169 119.914 -0.179 0.000 2.591 230 V HA 0.120 4.241 4.120 0.002 0.000 0.249 230 V C 2.812 178.665 176.094 -0.402 0.000 1.053 230 V CA 2.095 64.234 62.300 -0.270 0.000 1.068 230 V CB -0.450 31.160 31.823 -0.355 0.000 0.689 230 V HN 0.330 nan 8.190 nan 0.000 0.462 231 G N 0.636 109.045 108.800 -0.651 0.000 2.514 231 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 231 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 231 G C -0.173 174.541 174.900 -0.309 0.000 1.198 231 G CA 1.292 45.957 45.100 -0.725 0.000 0.780 231 G HN 0.512 nan 8.290 nan 0.000 0.565 232 P HA -0.077 nan 4.420 nan 0.000 0.216 232 P C 2.067 179.257 177.300 -0.183 0.000 1.153 232 P CA 0.889 63.836 63.100 -0.255 0.000 0.858 232 P CB -0.160 31.317 31.700 -0.372 0.000 0.789 233 L N -2.238 118.920 121.223 -0.108 0.000 2.093 233 L HA -0.192 4.149 4.340 0.002 0.000 0.208 233 L C 2.609 179.468 176.870 -0.019 0.000 1.085 233 L CA 1.428 56.229 54.840 -0.064 0.000 0.755 233 L CB -1.172 40.867 42.059 -0.033 0.000 0.904 233 L HN 0.072 nan 8.230 nan 0.000 0.435 234 H N 0.596 119.618 119.070 -0.080 0.000 2.289 234 H HA -0.238 4.320 4.556 0.002 0.000 0.294 234 H C 2.406 177.731 175.328 -0.005 0.000 1.095 234 H CA 2.749 58.814 56.048 0.028 0.000 1.256 234 H CB 0.008 29.882 29.762 0.187 0.000 1.359 234 H HN 0.394 nan 8.280 nan 0.000 0.487 235 T N -2.158 112.433 114.554 0.061 0.000 2.867 235 T HA -0.139 4.213 4.350 0.002 0.000 0.268 235 T C 2.054 176.725 174.700 -0.048 0.000 1.057 235 T CA 1.564 63.641 62.100 -0.039 0.000 1.136 235 T CB -0.213 68.473 68.868 -0.302 0.000 0.874 235 T HN 0.361 nan 8.240 nan 0.000 0.466 236 M N 0.027 119.579 119.600 -0.079 0.000 2.334 236 M HA 0.342 4.823 4.480 0.002 0.000 0.266 236 M C 1.960 178.223 176.300 -0.062 0.000 1.082 236 M CA 1.108 56.357 55.300 -0.085 0.000 1.141 236 M CB -0.161 32.354 32.600 -0.141 0.000 1.380 236 M HN 0.205 nan 8.290 nan 0.000 0.440 237 M N -0.288 119.276 119.600 -0.061 0.000 2.383 237 M HA 0.070 4.552 4.480 0.002 0.000 0.247 237 M C -0.556 175.714 176.300 -0.049 0.000 1.117 237 M CA 0.150 55.425 55.300 -0.043 0.000 0.995 237 M CB 0.363 32.940 32.600 -0.037 0.000 1.480 237 M HN 0.092 nan 8.290 nan 0.000 0.485 238 D N 1.279 121.637 120.400 -0.071 0.000 2.800 238 D HA -0.146 4.496 4.640 0.002 0.000 0.232 238 D C -0.444 175.779 176.300 -0.128 0.000 1.137 238 D CA 0.558 54.519 54.000 -0.066 0.000 0.718 238 D CB -0.988 39.815 40.800 0.004 0.000 1.084 238 D HN 0.232 nan 8.370 nan 0.000 0.432 239 I N 1.122 121.500 120.570 -0.319 0.000 2.618 239 I HA -0.051 4.120 4.170 0.002 0.000 0.284 239 I C 1.618 177.535 176.117 -0.333 0.000 1.146 239 I CA 0.218 61.302 61.300 -0.360 0.000 1.425 239 I CB 0.121 37.877 38.000 -0.407 0.000 1.383 239 I HN 0.113 nan 8.210 nan 0.000 0.562 240 N N 4.227 122.889 118.700 -0.063 0.000 2.857 240 N HA -0.211 4.530 4.740 0.002 0.000 0.242 240 N C 0.079 175.664 175.510 0.125 0.000 0.983 240 N CA 0.919 54.022 53.050 0.088 0.000 0.934 240 N CB -0.551 38.012 38.487 0.126 0.000 1.115 240 N HN 0.562 nan 8.380 nan 0.000 0.593 241 R N -0.488 120.064 120.500 0.086 0.000 2.772 241 R HA 0.531 4.873 4.340 0.002 0.000 0.358 241 R C 1.263 177.614 176.300 0.084 0.000 1.143 241 R CA 0.322 56.469 56.100 0.078 0.000 1.153 241 R CB 0.056 30.391 30.300 0.058 0.000 1.329 241 R HN 0.268 nan 8.270 nan 0.000 0.615 242 G N 0.150 109.047 108.800 0.162 0.000 2.255 242 G HA2 -0.243 3.718 3.960 0.002 0.000 0.196 242 G HA3 -0.243 3.718 3.960 0.002 0.000 0.196 242 G C 0.023 175.113 174.900 0.318 0.000 0.998 242 G CA -0.161 45.031 45.100 0.154 0.000 0.656 242 G HN 0.409 nan 8.290 nan 0.000 0.490 243 N N 0.030 118.911 118.700 0.303 0.000 2.647 243 N HA 0.831 5.572 4.740 0.002 0.000 0.266 243 N C -0.412 175.026 175.510 -0.120 0.000 1.373 243 N CA -0.237 52.899 53.050 0.143 0.000 0.807 243 N CB 1.765 40.285 38.487 0.054 0.000 1.513 243 N HN 0.808 nan 8.380 nan 0.000 0.505 244 R N -0.181 120.105 120.500 -0.356 0.000 2.733 244 R HA 0.503 4.845 4.340 0.002 0.000 0.272 244 R C -1.306 174.854 176.300 -0.235 0.000 1.029 244 R CA -0.840 55.016 56.100 -0.407 0.000 0.888 244 R CB 0.497 30.271 30.300 -0.875 0.000 1.251 244 R HN 0.295 nan 8.270 nan 0.000 0.464 245 L N 2.740 123.879 121.223 -0.141 0.000 2.290 245 L HA 0.299 4.640 4.340 0.002 0.000 0.284 245 L C 0.852 177.671 176.870 -0.085 0.000 1.078 245 L CA -0.561 54.244 54.840 -0.057 0.000 0.815 245 L CB 0.944 43.021 42.059 0.030 0.000 1.162 245 L HN 0.609 nan 8.230 nan 0.000 0.435 246 L N 3.130 124.318 121.223 -0.058 0.000 2.185 246 L HA 0.221 4.563 4.340 0.002 0.000 0.198 246 L C 0.894 177.750 176.870 -0.023 0.000 1.079 246 L CA 0.607 55.416 54.840 -0.052 0.000 0.780 246 L CB -0.020 42.012 42.059 -0.045 0.000 0.955 246 L HN 0.718 nan 8.230 nan 0.000 0.462 247 R N 0.100 120.598 120.500 -0.004 0.000 2.747 247 R HA 0.664 5.005 4.340 0.002 0.000 0.272 247 R C -1.815 174.500 176.300 0.026 0.000 1.032 247 R CA -0.802 55.305 56.100 0.012 0.000 0.896 247 R CB 1.735 32.042 30.300 0.011 0.000 1.253 247 R HN -0.033 nan 8.270 nan 0.000 0.461 248 L N -2.475 118.771 121.223 0.037 0.000 2.491 248 L HA 0.849 5.191 4.340 0.002 0.000 0.254 248 L C -0.990 175.918 176.870 0.063 0.000 1.048 248 L CA -0.749 54.119 54.840 0.048 0.000 0.855 248 L CB 2.070 44.159 42.059 0.050 0.000 1.466 248 L HN 0.794 nan 8.230 nan 0.000 0.409 249 S N -0.087 115.663 115.700 0.083 0.000 2.566 249 S HA 0.855 5.326 4.470 0.002 0.000 0.273 249 S C -1.359 173.348 174.600 0.178 0.000 1.157 249 S CA -0.270 58.011 58.200 0.134 0.000 0.938 249 S CB 1.444 64.742 63.200 0.162 0.000 1.087 249 S HN 0.874 nan 8.310 nan 0.000 0.474 250 S N 3.341 119.167 115.700 0.209 0.000 2.502 250 S HA 0.769 5.240 4.470 0.002 0.000 0.304 250 S C -1.555 173.248 174.600 0.339 0.000 1.097 250 S CA -0.398 57.936 58.200 0.222 0.000 1.045 250 S CB 0.631 63.892 63.200 0.103 0.000 1.019 250 S HN 0.559 nan 8.310 nan 0.000 0.481 251 F N 1.771 121.730 119.950 0.015 0.000 2.508 251 F HA 0.746 5.275 4.527 0.002 0.000 0.325 251 F C 0.354 176.166 175.800 0.021 0.000 1.090 251 F CA -1.064 56.946 58.000 0.017 0.000 0.945 251 F CB 1.626 40.637 39.000 0.018 0.000 1.156 251 F HN 0.617 nan 8.300 nan 0.000 0.463 252 A N 1.762 124.656 122.820 0.123 0.000 2.355 252 A HA 0.687 5.009 4.320 0.002 0.000 0.317 252 A C -0.305 177.331 177.584 0.086 0.000 1.094 252 A CA -0.526 51.565 52.037 0.089 0.000 0.764 252 A CB 1.053 20.078 19.000 0.042 0.000 1.230 252 A HN 0.771 nan 8.150 nan 0.000 0.448 253 S N 1.887 117.642 115.700 0.091 0.000 2.655 253 S HA 0.468 4.940 4.470 0.002 0.000 0.265 253 S C 0.309 174.951 174.600 0.070 0.000 1.240 253 S CA -0.412 57.836 58.200 0.080 0.000 0.986 253 S CB 0.377 63.622 63.200 0.075 0.000 0.985 253 S HN 0.925 nan 8.310 nan 0.000 0.562 254 K N 0.051 120.490 120.400 0.064 0.000 2.397 254 K HA 0.413 4.734 4.320 0.002 0.000 0.265 254 K C -0.235 176.416 176.600 0.086 0.000 0.982 254 K CA -0.230 56.097 56.287 0.068 0.000 0.931 254 K CB -0.016 32.520 32.500 0.060 0.000 0.943 254 K HN 0.691 nan 8.250 nan 0.000 0.501 255 A N 2.050 124.935 122.820 0.107 0.000 2.260 255 A HA 0.354 4.675 4.320 0.002 0.000 0.314 255 A C 0.126 177.795 177.584 0.141 0.000 1.257 255 A CA -0.879 51.241 52.037 0.139 0.000 0.871 255 A CB 0.685 19.809 19.000 0.206 0.000 1.166 255 A HN 0.807 nan 8.150 nan 0.000 0.522 256 R N 2.041 122.611 120.500 0.118 0.000 2.702 256 R HA 0.093 4.434 4.340 0.002 0.000 0.223 256 R C 1.767 178.125 176.300 0.098 0.000 0.953 256 R CA 0.936 57.111 56.100 0.125 0.000 1.068 256 R CB -0.163 30.191 30.300 0.090 0.000 1.600 256 R HN 0.774 nan 8.270 nan 0.000 0.602 257 G N 1.419 110.241 108.800 0.037 0.000 2.403 257 G HA2 -0.112 3.850 3.960 0.002 0.000 0.216 257 G HA3 -0.112 3.850 3.960 0.002 0.000 0.216 257 G C 1.447 176.306 174.900 -0.067 0.000 1.154 257 G CA 0.266 45.355 45.100 -0.019 0.000 0.784 257 G HN 0.057 nan 8.290 nan 0.000 0.538 258 L N -0.366 120.761 121.223 -0.160 0.000 2.072 258 L HA -0.024 4.318 4.340 0.002 0.000 0.205 258 L C 2.634 179.407 176.870 -0.161 0.000 1.079 258 L CA 1.396 56.025 54.840 -0.351 0.000 0.752 258 L CB -0.535 40.946 42.059 -0.963 0.000 0.906 258 L HN 0.305 nan 8.230 nan 0.000 0.436 259 H N 0.722 119.787 119.070 -0.008 0.000 2.353 259 H HA -0.202 4.355 4.556 0.002 0.000 0.300 259 H C 2.272 177.623 175.328 0.038 0.000 1.090 259 H CA 1.879 58.020 56.048 0.155 0.000 1.327 259 H CB 0.106 30.011 29.762 0.240 0.000 1.383 259 H HN 0.092 nan 8.280 nan 0.000 0.508 260 K N -0.970 119.373 120.400 -0.094 0.000 2.097 260 K HA -0.203 4.118 4.320 0.002 0.000 0.205 260 K C 2.000 178.513 176.600 -0.145 0.000 1.050 260 K CA 1.310 57.503 56.287 -0.156 0.000 0.938 260 K CB -0.367 32.113 32.500 -0.033 0.000 0.718 260 K HN 0.363 nan 8.250 nan 0.000 0.442 261 Y N 1.562 121.719 120.300 -0.238 0.000 2.145 261 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 261 Y C 1.802 177.504 175.900 -0.330 0.000 1.145 261 Y CA 1.660 59.601 58.100 -0.266 0.000 1.148 261 Y CB -0.190 38.094 38.460 -0.293 0.000 0.981 261 Y HN 0.003 nan 8.280 nan 0.000 0.507 262 I N -1.151 119.182 120.570 -0.395 0.000 2.208 262 I HA -0.324 3.847 4.170 0.002 0.000 0.245 262 I C 2.213 178.109 176.117 -0.367 0.000 1.097 262 I CA 1.323 62.343 61.300 -0.466 0.000 1.363 262 I CB -0.508 37.307 38.000 -0.308 0.000 1.051 262 I HN 0.084 nan 8.210 nan 0.000 0.413 263 V N 0.524 120.239 119.914 -0.333 0.000 2.358 263 V HA -0.261 3.860 4.120 0.002 0.000 0.246 263 V C 1.980 177.935 176.094 -0.231 0.000 1.047 263 V CA 1.899 64.042 62.300 -0.262 0.000 1.035 263 V CB -0.631 31.011 31.823 -0.302 0.000 0.658 263 V HN 0.383 nan 8.190 nan 0.000 0.452 264 D N -0.358 119.887 120.400 -0.259 0.000 2.178 264 D HA -0.114 4.527 4.640 0.002 0.000 0.202 264 D C 2.213 178.355 176.300 -0.264 0.000 0.974 264 D CA 1.070 54.937 54.000 -0.222 0.000 0.841 264 D CB -0.071 40.616 40.800 -0.190 0.000 0.953 264 D HN 0.328 nan 8.370 nan 0.000 0.478 265 K N -0.443 119.716 120.400 -0.402 0.000 2.166 265 K HA 0.090 4.411 4.320 0.002 0.000 0.201 265 K C 1.440 177.875 176.600 -0.275 0.000 1.052 265 K CA 0.743 56.793 56.287 -0.396 0.000 0.969 265 K CB 0.535 32.648 32.500 -0.645 0.000 0.761 265 K HN 0.099 nan 8.250 nan 0.000 0.459 266 G N 0.261 108.895 108.800 -0.275 0.000 3.839 266 G HA2 0.350 4.311 3.960 0.002 0.000 0.286 266 G HA3 0.350 4.311 3.960 0.002 0.000 0.286 266 G C 0.128 174.977 174.900 -0.085 0.000 1.005 266 G CA 0.191 45.182 45.100 -0.182 0.000 0.824 266 G HN 0.424 nan 8.290 nan 0.000 0.489 267 G N 0.390 109.132 108.800 -0.098 0.000 2.880 267 G HA2 -0.224 3.737 3.960 0.002 0.000 0.617 267 G HA3 -0.224 3.737 3.960 0.002 0.000 0.617 267 G C 0.561 175.450 174.900 -0.018 0.000 1.493 267 G CA -0.075 44.995 45.100 -0.050 0.000 0.916 267 G HN 0.136 nan 8.290 nan 0.000 0.553 268 E N -0.011 120.186 120.200 -0.005 0.000 2.274 268 E HA -0.056 4.296 4.350 0.002 0.000 0.194 268 E C 2.699 179.335 176.600 0.059 0.000 0.996 268 E CA 1.116 57.533 56.400 0.029 0.000 0.840 268 E CB -0.114 29.602 29.700 0.028 0.000 0.772 268 E HN 0.410 nan 8.360 nan 0.000 0.491 269 S N -0.035 115.694 115.700 0.049 0.000 2.447 269 S HA -0.099 4.372 4.470 0.002 0.000 0.233 269 S C 0.862 175.498 174.600 0.060 0.000 1.006 269 S CA 0.282 58.508 58.200 0.043 0.000 0.957 269 S CB -0.263 62.952 63.200 0.025 0.000 0.773 269 S HN 0.360 nan 8.310 nan 0.000 0.507 270 H N 1.791 120.866 119.070 0.010 0.000 2.897 270 H HA 0.041 4.598 4.556 0.002 0.000 0.347 270 H C -1.795 173.562 175.328 0.048 0.000 1.068 270 H CA -1.163 54.900 56.048 0.024 0.000 1.426 270 H CB 1.013 30.786 29.762 0.018 0.000 1.410 270 H HN -0.017 nan 8.280 nan 0.000 0.597 271 P HA -0.155 nan 4.420 nan 0.000 0.216 271 P C 0.903 178.314 177.300 0.186 0.000 1.150 271 P CA 1.213 64.300 63.100 -0.021 0.000 0.843 271 P CB 0.371 31.996 31.700 -0.126 0.000 0.787 272 N N -0.828 118.154 118.700 0.471 0.000 2.512 272 N HA -0.011 4.730 4.740 0.002 0.000 0.183 272 N C 1.388 177.120 175.510 0.370 0.000 1.073 272 N CA 0.812 54.159 53.050 0.495 0.000 0.911 272 N CB -0.619 38.260 38.487 0.653 0.000 0.964 272 N HN 0.091 nan 8.380 nan 0.000 0.447 273 A N -0.103 122.901 122.820 0.306 0.000 2.239 273 A HA 0.009 4.330 4.320 0.002 0.000 0.209 273 A C 2.009 179.763 177.584 0.284 0.000 1.171 273 A CA 0.912 53.129 52.037 0.300 0.000 0.768 273 A CB -0.033 19.087 19.000 0.200 0.000 0.790 273 A HN -0.005 nan 8.150 nan 0.000 0.478 274 K N -0.800 119.700 120.400 0.167 0.000 2.353 274 K HA 0.148 4.470 4.320 0.002 0.000 0.195 274 K C 0.379 176.957 176.600 -0.036 0.000 1.031 274 K CA 0.249 56.571 56.287 0.057 0.000 1.079 274 K CB 0.440 32.965 32.500 0.043 0.000 0.857 274 K HN 0.263 nan 8.250 nan 0.000 0.535 275 V N 1.287 121.157 119.914 -0.074 0.000 2.461 275 V HA 0.272 4.393 4.120 0.002 0.000 0.275 275 V C -0.759 175.028 176.094 -0.512 0.000 1.047 275 V CA -0.536 61.570 62.300 -0.324 0.000 0.955 275 V CB 0.995 32.524 31.823 -0.490 0.000 0.988 275 V HN 0.181 nan 8.190 nan 0.000 0.471 276 E N 6.184 126.153 120.200 -0.385 0.000 2.180 276 E HA 0.236 4.587 4.350 0.002 0.000 0.283 276 E C -1.251 175.155 176.600 -0.323 0.000 1.061 276 E CA 0.043 56.280 56.400 -0.272 0.000 0.861 276 E CB 0.668 30.288 29.700 -0.134 0.000 1.056 276 E HN 0.803 nan 8.360 nan 0.000 0.407 277 W N 2.968 124.294 121.300 0.043 0.000 2.316 277 W HA 0.212 4.874 4.660 0.003 0.000 0.311 277 W C 1.416 177.973 176.519 0.063 0.000 1.217 277 W CA -0.397 56.991 57.345 0.071 0.000 1.199 277 W CB 0.768 30.291 29.460 0.105 0.000 1.202 277 W HN 0.496 nan 8.180 nan 0.000 0.528 278 K N 1.014 121.573 120.400 0.267 0.000 2.211 278 K HA -0.098 4.223 4.320 0.002 0.000 0.201 278 K C 0.787 177.482 176.600 0.159 0.000 1.052 278 K CA 0.446 56.829 56.287 0.159 0.000 0.973 278 K CB 0.178 32.739 32.500 0.102 0.000 0.766 278 K HN 0.351 nan 8.250 nan 0.000 0.466 279 Q N 0.998 120.921 119.800 0.206 0.000 2.263 279 Q HA 0.104 4.445 4.340 0.002 0.000 0.270 279 Q C -0.427 175.665 176.000 0.153 0.000 1.104 279 Q CA 0.038 55.913 55.803 0.120 0.000 0.909 279 Q CB 0.857 29.606 28.738 0.019 0.000 1.214 279 Q HN 0.257 nan 8.270 nan 0.000 0.400 280 G N 3.627 112.490 108.800 0.106 0.000 2.491 280 G HA2 -0.037 3.924 3.960 0.002 0.000 0.238 280 G HA3 -0.037 3.924 3.960 0.002 0.000 0.238 280 G C 0.058 175.033 174.900 0.125 0.000 1.277 280 G CA -0.435 44.730 45.100 0.108 0.000 0.851 280 G HN 0.801 nan 8.290 nan 0.000 0.573 281 D N -0.205 120.259 120.400 0.107 0.000 2.144 281 D HA -0.074 4.567 4.640 0.002 0.000 0.200 281 D C 0.978 177.329 176.300 0.085 0.000 0.978 281 D CA 1.124 55.179 54.000 0.090 0.000 0.833 281 D CB 0.239 41.072 40.800 0.054 0.000 0.961 281 D HN 0.100 nan 8.370 nan 0.000 0.470 282 I N 1.444 122.064 120.570 0.083 0.000 2.418 282 I HA 0.210 4.381 4.170 0.002 0.000 0.287 282 I C -0.420 175.760 176.117 0.104 0.000 1.008 282 I CA -0.625 60.723 61.300 0.080 0.000 1.104 282 I CB 1.996 40.027 38.000 0.051 0.000 1.264 282 I HN -0.377 nan 8.210 nan 0.000 0.438 283 V N 5.697 125.688 119.914 0.128 0.000 2.378 283 V HA 0.459 4.580 4.120 0.002 0.000 0.288 283 V C 0.282 176.441 176.094 0.110 0.000 1.016 283 V CA -0.472 61.899 62.300 0.118 0.000 0.840 283 V CB 2.002 33.879 31.823 0.091 0.000 0.994 283 V HN 0.882 nan 8.190 nan 0.000 0.431 284 T N 0.913 115.530 114.554 0.106 0.000 2.859 284 T HA 0.714 5.065 4.350 0.002 0.000 0.281 284 T C -0.290 174.460 174.700 0.083 0.000 1.005 284 T CA -0.671 61.473 62.100 0.074 0.000 1.025 284 T CB 1.764 70.654 68.868 0.038 0.000 0.977 284 T HN 0.499 nan 8.240 nan 0.000 0.458 285 T N 2.915 117.502 114.554 0.055 0.000 2.881 285 T HA 0.368 4.720 4.350 0.002 0.000 0.291 285 T C -0.591 174.131 174.700 0.036 0.000 0.990 285 T CA -0.728 61.406 62.100 0.057 0.000 0.976 285 T CB 1.465 70.361 68.868 0.047 0.000 0.970 285 T HN 0.664 nan 8.240 nan 0.000 0.438 286 Q N 2.673 122.495 119.800 0.036 0.000 2.243 286 Q HA 0.649 4.990 4.340 0.002 0.000 0.252 286 Q C -0.593 175.430 176.000 0.037 0.000 0.909 286 Q CA -0.499 55.322 55.803 0.031 0.000 0.922 286 Q CB 1.780 30.526 28.738 0.014 0.000 1.215 286 Q HN 0.589 nan 8.270 nan 0.000 0.427 287 I N 1.891 122.482 120.570 0.036 0.000 2.533 287 I HA 0.216 4.388 4.170 0.002 0.000 0.290 287 I C -0.641 175.494 176.117 0.030 0.000 1.056 287 I CA -0.971 60.348 61.300 0.032 0.000 1.057 287 I CB 2.155 40.174 38.000 0.031 0.000 1.240 287 I HN 0.464 nan 8.210 nan 0.000 0.423 288 Q N 3.871 123.683 119.800 0.020 0.000 2.235 288 Q HA 0.458 4.800 4.340 0.002 0.000 0.250 288 Q C -1.229 174.770 176.000 -0.001 0.000 0.909 288 Q CA -0.062 55.748 55.803 0.010 0.000 0.910 288 Q CB 1.479 30.215 28.738 -0.002 0.000 1.223 288 Q HN 0.719 nan 8.270 nan 0.000 0.432 289 C N 2.172 121.472 119.300 0.000 0.000 2.399 289 C HA 0.282 4.743 4.460 0.002 0.000 0.348 289 C C 1.390 176.379 174.990 -0.003 0.000 1.183 289 C CA -0.436 58.578 59.018 -0.005 0.000 2.023 289 C CB 0.839 28.585 27.740 0.010 0.000 2.361 289 C HN 1.157 nan 8.230 nan 0.000 0.521 290 H N 1.489 120.496 119.070 -0.105 0.000 2.319 290 H HA -0.094 4.463 4.556 0.002 0.000 0.299 290 H C 1.433 176.765 175.328 0.007 0.000 1.092 290 H CA 2.094 58.094 56.048 -0.080 0.000 1.302 290 H CB 0.243 29.896 29.762 -0.182 0.000 1.373 290 H HN 0.588 nan 8.280 nan 0.000 0.497 291 N N -0.535 118.267 118.700 0.170 0.000 2.370 291 N HA 0.093 4.834 4.740 0.002 0.000 0.198 291 N C 0.878 176.427 175.510 0.065 0.000 1.156 291 N CA 0.900 54.035 53.050 0.142 0.000 0.839 291 N CB 0.915 39.494 38.487 0.153 0.000 0.989 291 N HN 0.652 nan 8.380 nan 0.000 0.468 292 G N 0.153 108.972 108.800 0.030 0.000 2.201 292 G HA2 -0.241 3.720 3.960 0.002 0.000 0.212 292 G HA3 -0.241 3.720 3.960 0.002 0.000 0.212 292 G C -0.099 174.823 174.900 0.036 0.000 0.994 292 G CA -0.349 44.763 45.100 0.020 0.000 0.644 292 G HN 0.374 nan 8.290 nan 0.000 0.508 293 E N 1.169 121.396 120.200 0.046 0.000 2.392 293 E HA 0.550 4.901 4.350 0.002 0.000 0.256 293 E C 0.753 177.394 176.600 0.069 0.000 1.145 293 E CA 0.654 57.092 56.400 0.063 0.000 0.929 293 E CB 0.764 30.493 29.700 0.049 0.000 0.998 293 E HN 0.512 nan 8.360 nan 0.000 0.442 294 T N -1.460 113.167 114.554 0.122 0.000 2.907 294 T HA 0.748 5.099 4.350 0.002 0.000 0.292 294 T C -0.312 174.440 174.700 0.087 0.000 1.043 294 T CA -0.847 61.333 62.100 0.134 0.000 1.003 294 T CB 0.648 69.631 68.868 0.191 0.000 1.084 294 T HN 0.305 nan 8.240 nan 0.000 0.483 295 I N 1.660 122.247 120.570 0.028 0.000 2.545 295 I HA 0.545 4.716 4.170 0.002 0.000 0.292 295 I C -1.015 175.093 176.117 -0.015 0.000 1.040 295 I CA -1.329 59.938 61.300 -0.055 0.000 1.068 295 I CB 2.550 40.530 38.000 -0.033 0.000 1.251 295 I HN 0.462 nan 8.210 nan 0.000 0.424 296 V N 6.788 126.672 119.914 -0.050 0.000 2.409 296 V HA 0.476 4.598 4.120 0.002 0.000 0.291 296 V C -0.079 176.001 176.094 -0.024 0.000 1.020 296 V CA -0.528 61.770 62.300 -0.003 0.000 0.848 296 V CB 1.636 33.484 31.823 0.041 0.000 0.990 296 V HN 0.465 nan 8.190 nan 0.000 0.430 297 L N 3.648 124.867 121.223 -0.007 0.000 2.344 297 L HA 0.775 5.117 4.340 0.002 0.000 0.272 297 L C 0.071 176.948 176.870 0.011 0.000 1.035 297 L CA -0.310 54.526 54.840 -0.007 0.000 0.807 297 L CB 2.124 44.184 42.059 0.001 0.000 1.237 297 L HN 0.554 nan 8.230 nan 0.000 0.442 298 T N -0.009 114.550 114.554 0.009 0.000 2.928 298 T HA 0.271 4.622 4.350 0.002 0.000 0.296 298 T C -1.043 173.702 174.700 0.075 0.000 1.000 298 T CA -0.459 61.658 62.100 0.028 0.000 0.989 298 T CB 1.088 69.942 68.868 -0.024 0.000 1.005 298 T HN 0.429 nan 8.240 nan 0.000 0.442 299 H N 2.938 122.024 119.070 0.025 0.000 2.504 299 H HA 0.460 5.018 4.556 0.002 0.000 0.322 299 H C -1.407 173.943 175.328 0.037 0.000 1.055 299 H CA -0.279 55.809 56.048 0.067 0.000 1.231 299 H CB 1.161 30.968 29.762 0.075 0.000 1.417 299 H HN 0.555 nan 8.280 nan 0.000 0.472 300 D N 4.119 124.339 120.400 -0.301 0.000 2.337 300 D HA 0.045 4.686 4.640 0.002 0.000 0.238 300 D C 0.222 176.347 176.300 -0.291 0.000 1.331 300 D CA -0.262 53.617 54.000 -0.203 0.000 0.967 300 D CB 0.578 41.288 40.800 -0.150 0.000 1.382 300 D HN 0.680 nan 8.370 nan 0.000 0.549 301 T N -1.254 113.168 114.554 -0.219 0.000 3.087 301 T HA 0.138 4.489 4.350 0.002 0.000 0.283 301 T C 0.858 175.454 174.700 -0.173 0.000 0.956 301 T CA 0.311 62.286 62.100 -0.209 0.000 0.894 301 T CB -0.098 68.707 68.868 -0.103 0.000 1.160 301 T HN 0.121 nan 8.240 nan 0.000 0.532 302 S N 0.923 116.557 115.700 -0.110 0.000 2.663 302 S HA 0.583 5.054 4.470 0.002 0.000 0.243 302 S C -0.029 174.483 174.600 -0.147 0.000 1.009 302 S CA -0.708 57.394 58.200 -0.163 0.000 0.988 302 S CB -0.145 62.998 63.200 -0.094 0.000 0.896 302 S HN 0.449 nan 8.310 nan 0.000 0.502 303 L N 1.691 122.835 121.223 -0.131 0.000 2.371 303 L HA 0.512 4.853 4.340 0.002 0.000 0.262 303 L C -0.420 176.389 176.870 -0.101 0.000 1.006 303 L CA -1.316 53.466 54.840 -0.096 0.000 0.818 303 L CB 2.098 44.121 42.059 -0.060 0.000 1.354 303 L HN 0.182 nan 8.230 nan 0.000 0.415 304 Q N 2.282 122.040 119.800 -0.070 0.000 2.315 304 Q HA 0.417 4.759 4.340 0.002 0.000 0.289 304 Q C -0.777 175.198 176.000 -0.041 0.000 1.044 304 Q CA 0.164 55.937 55.803 -0.049 0.000 0.920 304 Q CB 0.555 29.279 28.738 -0.023 0.000 1.214 304 Q HN 0.594 nan 8.270 nan 0.000 0.392 305 R N 0.025 120.507 120.500 -0.029 0.000 3.112 305 R HA 0.456 4.798 4.340 0.002 0.000 0.271 305 R C -2.996 173.314 176.300 0.015 0.000 1.008 305 R CA -1.586 54.504 56.100 -0.017 0.000 0.903 305 R CB -0.698 29.573 30.300 -0.047 0.000 1.267 305 R HN 0.496 nan 8.270 nan 0.000 0.514 306 P HA 0.054 nan 4.420 nan 0.000 0.272 306 P C -1.307 176.059 177.300 0.110 0.000 1.230 306 P CA -0.442 62.718 63.100 0.100 0.000 0.788 306 P CB 0.237 32.019 31.700 0.137 0.000 0.949 307 Y N 2.402 122.715 120.300 0.021 0.000 2.544 307 Y HA 0.151 4.702 4.550 0.002 0.000 0.330 307 Y C 0.303 176.222 175.900 0.032 0.000 1.136 307 Y CA 0.587 58.666 58.100 -0.035 0.000 1.417 307 Y CB 0.143 38.523 38.460 -0.133 0.000 1.229 307 Y HN 0.334 nan 8.280 nan 0.000 0.532 308 N N 6.707 125.208 118.700 -0.331 0.000 2.777 308 N HA 0.060 4.801 4.740 0.002 0.000 0.260 308 N C -0.665 174.569 175.510 -0.460 0.000 1.113 308 N CA -0.481 52.426 53.050 -0.240 0.000 0.996 308 N CB 0.841 39.283 38.487 -0.075 0.000 1.584 308 N HN 0.850 nan 8.380 nan 0.000 0.573 309 L N 2.389 123.299 121.223 -0.522 0.000 2.622 309 L HA 0.163 4.505 4.340 0.002 0.000 0.233 309 L C 1.396 177.840 176.870 -0.710 0.000 1.156 309 L CA 0.944 55.389 54.840 -0.658 0.000 0.866 309 L CB -0.557 41.027 42.059 -0.791 0.000 0.980 309 L HN 0.922 nan 8.230 nan 0.000 0.448 310 G N 0.676 109.172 108.800 -0.506 0.000 2.314 310 G HA2 -0.305 3.657 3.960 0.002 0.000 0.292 310 G HA3 -0.305 3.657 3.960 0.002 0.000 0.292 310 G C 0.005 174.679 174.900 -0.377 0.000 1.059 310 G CA -0.302 44.582 45.100 -0.360 0.000 0.982 310 G HN 0.234 nan 8.290 nan 0.000 0.505 311 F N -0.064 119.711 119.950 -0.292 0.000 2.471 311 F HA 0.480 5.008 4.527 0.002 0.000 0.353 311 F C 1.006 176.529 175.800 -0.461 0.000 1.113 311 F CA 0.312 58.097 58.000 -0.359 0.000 1.262 311 F CB 1.078 39.811 39.000 -0.445 0.000 1.146 311 F HN 0.100 nan 8.300 nan 0.000 0.578 312 K N 2.910 123.290 120.400 -0.033 0.000 2.535 312 K HA 0.578 4.900 4.320 0.002 0.000 0.250 312 K C -2.085 174.561 176.600 0.078 0.000 0.948 312 K CA -0.558 55.706 56.287 -0.037 0.000 0.796 312 K CB 1.906 34.410 32.500 0.006 0.000 1.216 312 K HN 0.450 nan 8.250 nan 0.000 0.432 313 V N 4.246 124.282 119.914 0.203 0.000 2.444 313 V HA 0.362 4.484 4.120 0.002 0.000 0.294 313 V C -0.795 175.440 176.094 0.234 0.000 1.022 313 V CA -0.686 61.695 62.300 0.136 0.000 0.850 313 V CB 1.457 33.275 31.823 -0.008 0.000 0.992 313 V HN 0.803 nan 8.190 nan 0.000 0.426 314 Q N 2.946 122.864 119.800 0.197 0.000 2.292 314 Q HA 0.727 5.068 4.340 0.002 0.000 0.270 314 Q C -0.366 175.777 176.000 0.240 0.000 1.024 314 Q CA -0.319 55.647 55.803 0.271 0.000 0.768 314 Q CB 2.188 31.081 28.738 0.257 0.000 1.250 314 Q HN 0.907 nan 8.270 nan 0.000 0.447 315 G N -0.015 108.957 108.800 0.285 0.000 3.022 315 G HA2 0.318 4.279 3.960 0.002 0.000 0.284 315 G HA3 0.318 4.279 3.960 0.002 0.000 0.284 315 G C 0.466 175.458 174.900 0.152 0.000 1.375 315 G CA -0.023 45.207 45.100 0.217 0.000 0.902 315 G HN 0.607 nan 8.290 nan 0.000 0.538 316 T N -2.639 111.984 114.554 0.113 0.000 3.035 316 T HA 0.072 4.424 4.350 0.002 0.000 0.268 316 T C 1.057 175.782 174.700 0.043 0.000 1.109 316 T CA 1.765 63.906 62.100 0.070 0.000 1.119 316 T CB 0.069 68.970 68.868 0.056 0.000 0.900 316 T HN 0.515 nan 8.240 nan 0.000 0.503 317 E N 0.031 120.259 120.200 0.046 0.000 2.641 317 E HA 0.378 4.729 4.350 0.002 0.000 0.224 317 E C 0.582 177.159 176.600 -0.040 0.000 0.951 317 E CA -0.344 56.047 56.400 -0.015 0.000 1.102 317 E CB 1.321 31.005 29.700 -0.028 0.000 1.091 317 E HN 0.562 nan 8.360 nan 0.000 0.507 318 G N 1.235 110.009 108.800 -0.044 0.000 2.720 318 G HA2 0.556 4.517 3.960 0.002 0.000 0.295 318 G HA3 0.556 4.517 3.960 0.002 0.000 0.295 318 G C -2.154 172.693 174.900 -0.088 0.000 1.437 318 G CA -0.558 44.313 45.100 -0.381 0.000 0.886 318 G HN -0.026 nan 8.290 nan 0.000 0.509 319 L N 0.543 121.650 121.223 -0.194 0.000 2.493 319 L HA 0.893 5.234 4.340 0.002 0.000 0.265 319 L C -2.137 174.962 176.870 0.382 0.000 0.954 319 L CA -0.842 54.150 54.840 0.254 0.000 0.844 319 L CB 2.043 44.238 42.059 0.228 0.000 1.302 319 L HN 0.732 nan 8.230 nan 0.000 0.405 320 W N 5.277 126.774 121.300 0.328 0.000 2.839 320 W HA 0.723 5.385 4.660 0.002 0.000 0.334 320 W C -1.378 175.237 176.519 0.159 0.000 1.064 320 W CA -0.290 57.187 57.345 0.220 0.000 1.236 320 W CB 1.673 31.285 29.460 0.253 0.000 1.405 320 W HN 0.618 nan 8.180 nan 0.000 0.478 321 E N 4.322 124.225 120.200 -0.496 0.000 2.275 321 E HA 0.180 4.531 4.350 0.002 0.000 0.270 321 E C -0.977 175.135 176.600 -0.813 0.000 0.882 321 E CA -0.836 55.177 56.400 -0.646 0.000 0.758 321 E CB 2.331 31.867 29.700 -0.273 0.000 1.195 321 E HN 0.447 nan 8.360 nan 0.000 0.419 322 D N 1.673 121.579 120.400 -0.823 0.000 2.326 322 D HA 0.239 4.880 4.640 0.002 0.000 0.248 322 D C -0.044 176.075 176.300 -0.301 0.000 1.001 322 D CA -0.778 52.868 54.000 -0.589 0.000 0.961 322 D CB 0.855 41.383 40.800 -0.453 0.000 1.183 322 D HN 0.526 nan 8.370 nan 0.000 0.502 323 F N -2.242 117.533 119.950 -0.292 0.000 2.856 323 F HA 0.581 5.109 4.527 0.002 0.000 0.338 323 F C 0.407 176.115 175.800 -0.152 0.000 1.100 323 F CA -0.536 57.336 58.000 -0.214 0.000 1.150 323 F CB 0.553 39.425 39.000 -0.213 0.000 1.101 323 F HN 0.478 nan 8.300 nan 0.000 0.548 324 G N 0.548 109.164 108.800 -0.307 0.000 3.211 324 G HA2 0.353 4.314 3.960 0.002 0.000 0.167 324 G HA3 0.353 4.314 3.960 0.002 0.000 0.167 324 G C -1.241 173.675 174.900 0.028 0.000 1.212 324 G CA -0.401 44.546 45.100 -0.255 0.000 0.928 324 G HN 0.418 nan 8.290 nan 0.000 0.607 325 W N -1.207 120.121 121.300 0.047 0.000 2.771 325 W HA 0.568 5.229 4.660 0.002 0.000 0.412 325 W C 0.805 177.353 176.519 0.049 0.000 0.965 325 W CA -0.623 56.781 57.345 0.098 0.000 2.045 325 W CB 0.271 29.664 29.460 -0.111 0.000 1.176 325 W HN 1.280 nan 8.180 nan 0.000 0.634 326 G N -0.063 108.668 108.800 -0.115 0.000 2.175 326 G HA2 -0.245 3.716 3.960 0.002 0.000 0.182 326 G HA3 -0.245 3.716 3.960 0.002 0.000 0.182 326 G C 0.109 174.914 174.900 -0.160 0.000 1.003 326 G CA -0.445 44.636 45.100 -0.032 0.000 0.666 326 G HN 0.386 nan 8.290 nan 0.000 0.506 327 E N -0.073 119.914 120.200 -0.354 0.000 2.392 327 E HA 0.558 4.909 4.350 0.002 0.000 0.256 327 E C 1.754 178.205 176.600 -0.249 0.000 1.145 327 E CA -0.060 56.162 56.400 -0.295 0.000 0.929 327 E CB 0.799 30.277 29.700 -0.370 0.000 0.998 327 E HN 0.391 nan 8.360 nan 0.000 0.442 328 A N 1.899 124.612 122.820 -0.179 0.000 1.908 328 A HA -0.192 4.129 4.320 0.002 0.000 0.218 328 A C 1.936 179.450 177.584 -0.117 0.000 1.181 328 A CA 2.108 54.072 52.037 -0.122 0.000 0.627 328 A CB -0.520 18.426 19.000 -0.090 0.000 0.818 328 A HN 0.606 nan 8.150 nan 0.000 0.445 329 A N -1.276 121.448 122.820 -0.160 0.000 2.307 329 A HA 0.218 4.539 4.320 0.002 0.000 0.218 329 A C 1.160 178.557 177.584 -0.312 0.000 1.228 329 A CA 0.025 51.975 52.037 -0.144 0.000 0.857 329 A CB -0.173 18.781 19.000 -0.077 0.000 0.897 329 A HN 0.594 nan 8.150 nan 0.000 0.495 330 Q N 0.340 119.805 119.800 -0.560 0.000 2.579 330 Q HA 0.417 4.758 4.340 0.002 0.000 0.344 330 Q C 0.265 175.303 176.000 -1.603 0.000 0.997 330 Q CA 0.005 55.052 55.803 -1.260 0.000 0.991 330 Q CB 0.429 28.552 28.738 -1.026 0.000 1.279 330 Q HN 0.561 nan 8.270 nan 0.000 0.420 331 G N -0.083 108.075 108.800 -1.069 0.000 2.559 331 G HA2 0.553 4.514 3.960 0.002 0.000 0.291 331 G HA3 0.553 4.514 3.960 0.002 0.000 0.291 331 G C -1.723 172.840 174.900 -0.563 0.000 1.424 331 G CA -0.697 43.965 45.100 -0.731 0.000 0.786 331 G HN 0.155 nan 8.290 nan 0.000 0.485 332 F N -0.509 119.345 119.950 -0.159 0.000 2.546 332 F HA 0.817 5.345 4.527 0.002 0.000 0.320 332 F C 0.142 175.946 175.800 0.005 0.000 1.076 332 F CA -0.858 56.999 58.000 -0.238 0.000 0.928 332 F CB 2.685 41.013 39.000 -1.120 0.000 1.189 332 F HN 0.354 nan 8.300 nan 0.000 0.465 333 I N 1.697 122.552 120.570 0.475 0.000 2.827 333 I HA 0.413 4.584 4.170 0.002 0.000 0.298 333 I C -2.058 174.206 176.117 0.244 0.000 1.235 333 I CA -0.796 60.669 61.300 0.276 0.000 1.021 333 I CB 2.536 40.493 38.000 -0.071 0.000 1.259 333 I HN 0.613 nan 8.210 nan 0.000 0.427 334 Y N 6.814 126.935 120.300 -0.298 0.000 2.361 334 Y HA 0.537 5.088 4.550 0.002 0.000 0.328 334 Y C -1.933 173.521 175.900 -0.744 0.000 1.044 334 Y CA -1.101 56.750 58.100 -0.416 0.000 1.085 334 Y CB 1.463 39.698 38.460 -0.376 0.000 1.194 334 Y HN 0.340 nan 8.280 nan 0.000 0.438 335 F N 5.970 125.371 119.950 -0.914 0.000 2.532 335 F HA 0.282 4.810 4.527 0.002 0.000 0.365 335 F C 1.199 176.406 175.800 -0.988 0.000 1.112 335 F CA -0.540 56.936 58.000 -0.873 0.000 1.082 335 F CB 1.424 39.953 39.000 -0.785 0.000 1.319 335 F HN 0.649 nan 8.300 nan 0.000 0.457 336 E N 2.716 122.338 120.200 -0.964 0.000 2.068 336 E HA -0.273 4.078 4.350 0.002 0.000 0.207 336 E C 1.551 177.663 176.600 -0.812 0.000 1.032 336 E CA 2.027 57.864 56.400 -0.937 0.000 0.839 336 E CB 0.253 29.598 29.700 -0.591 0.000 0.758 336 E HN 0.603 nan 8.360 nan 0.000 0.457 337 K N -0.373 119.725 120.400 -0.503 0.000 2.228 337 K HA -0.020 4.301 4.320 0.002 0.000 0.202 337 K C 2.149 178.645 176.600 -0.174 0.000 1.051 337 K CA 0.930 57.035 56.287 -0.303 0.000 0.960 337 K CB 0.097 32.507 32.500 -0.150 0.000 0.743 337 K HN 0.297 nan 8.250 nan 0.000 0.458 338 I N 0.181 120.651 120.570 -0.168 0.000 2.716 338 I HA -0.063 4.108 4.170 0.002 0.000 0.259 338 I C 1.767 177.908 176.117 0.040 0.000 1.172 338 I CA 0.801 62.082 61.300 -0.032 0.000 1.478 338 I CB -0.019 37.984 38.000 0.005 0.000 1.104 338 I HN 0.063 nan 8.210 nan 0.000 0.439 339 M N 0.402 119.967 119.600 -0.058 0.000 2.475 339 M HA 0.197 4.678 4.480 0.002 0.000 0.261 339 M C -0.232 176.082 176.300 0.024 0.000 1.177 339 M CA 0.055 55.371 55.300 0.027 0.000 0.979 339 M CB -0.073 32.524 32.600 -0.006 0.000 1.482 339 M HN 0.116 nan 8.290 nan 0.000 0.484 340 N N 0.925 119.629 118.700 0.006 0.000 2.747 340 N HA -0.197 4.545 4.740 0.002 0.000 0.249 340 N C -0.837 174.795 175.510 0.204 0.000 1.107 340 N CA 0.738 53.864 53.050 0.126 0.000 0.707 340 N CB -1.867 36.696 38.487 0.126 0.000 1.054 340 N HN 0.535 nan 8.380 nan 0.000 0.555 341 H N -3.009 116.059 119.070 -0.002 0.000 2.604 341 H HA -0.187 4.371 4.556 0.002 0.000 0.321 341 H C 1.242 176.627 175.328 0.095 0.000 1.132 341 H CA 1.025 57.069 56.048 -0.006 0.000 1.129 341 H CB -1.623 28.145 29.762 0.009 0.000 1.526 341 H HN 0.545 nan 8.280 nan 0.000 0.415 342 S N -0.988 114.845 115.700 0.222 0.000 2.461 342 S HA -0.129 4.342 4.470 0.002 0.000 0.228 342 S C 0.943 175.681 174.600 0.230 0.000 1.005 342 S CA 0.701 59.041 58.200 0.233 0.000 0.942 342 S CB 0.080 63.409 63.200 0.214 0.000 0.776 342 S HN 0.802 nan 8.310 nan 0.000 0.514 343 H N 0.768 119.872 119.070 0.058 0.000 2.958 343 H HA -0.083 4.474 4.556 0.002 0.000 0.274 343 H C -0.470 174.589 175.328 -0.449 0.000 1.184 343 H CA 1.124 56.980 56.048 -0.319 0.000 1.143 343 H CB -1.133 28.529 29.762 -0.166 0.000 1.297 343 H HN 0.436 nan 8.280 nan 0.000 0.356 344 R N -0.499 119.839 120.500 -0.270 0.000 2.686 344 R HA 0.147 4.488 4.340 0.002 0.000 0.283 344 R C -0.286 175.946 176.300 -0.114 0.000 0.978 344 R CA -0.744 55.244 56.100 -0.187 0.000 0.897 344 R CB 0.855 31.168 30.300 0.023 0.000 1.192 344 R HN 0.040 nan 8.270 nan 0.000 0.457 345 W N 1.472 122.720 121.300 -0.087 0.000 2.231 345 W HA -0.038 4.624 4.660 0.002 0.000 0.341 345 W C 0.936 177.565 176.519 0.183 0.000 1.298 345 W CA 0.320 57.687 57.345 0.036 0.000 1.266 345 W CB 0.388 29.809 29.460 -0.065 0.000 1.172 345 W HN 0.316 nan 8.180 nan 0.000 0.568 346 D N 1.143 121.891 120.400 0.580 0.000 2.217 346 D HA 0.158 4.799 4.640 0.002 0.000 0.248 346 D C -0.400 176.218 176.300 0.530 0.000 1.008 346 D CA -0.491 53.814 54.000 0.509 0.000 0.914 346 D CB 1.663 42.801 40.800 0.563 0.000 1.182 346 D HN 0.141 nan 8.370 nan 0.000 0.451 347 S N 0.297 116.255 115.700 0.431 0.000 2.560 347 S HA 0.034 4.505 4.470 0.002 0.000 0.284 347 S C 1.467 176.287 174.600 0.366 0.000 1.327 347 S CA 0.290 58.684 58.200 0.324 0.000 1.055 347 S CB 0.401 63.732 63.200 0.217 0.000 0.868 347 S HN 0.430 nan 8.310 nan 0.000 0.506 348 S N 3.150 119.001 115.700 0.252 0.000 2.474 348 S HA -0.120 4.351 4.470 0.002 0.000 0.235 348 S C 1.550 176.330 174.600 0.300 0.000 0.997 348 S CA 1.035 59.428 58.200 0.321 0.000 0.949 348 S CB -0.506 62.831 63.200 0.227 0.000 0.766 348 S HN 0.885 nan 8.310 nan 0.000 0.517 349 E N 2.637 122.937 120.200 0.167 0.000 2.048 349 E HA -0.306 4.045 4.350 0.002 0.000 0.202 349 E C 2.110 178.737 176.600 0.047 0.000 1.021 349 E CA 1.872 58.313 56.400 0.069 0.000 0.825 349 E CB -0.259 29.458 29.700 0.029 0.000 0.756 349 E HN 0.846 nan 8.360 nan 0.000 0.454 350 K N -0.841 119.557 120.400 -0.002 0.000 2.365 350 K HA -0.134 4.187 4.320 0.002 0.000 0.199 350 K C 1.696 178.164 176.600 -0.220 0.000 1.045 350 K CA 1.210 57.394 56.287 -0.171 0.000 0.962 350 K CB -0.284 32.038 32.500 -0.296 0.000 0.759 350 K HN 0.239 nan 8.250 nan 0.000 0.469 351 W N 1.189 122.556 121.300 0.110 0.000 2.481 351 W HA 0.103 4.765 4.660 0.002 0.000 0.293 351 W C 1.951 178.569 176.519 0.165 0.000 1.201 351 W CA -0.276 57.195 57.345 0.208 0.000 1.328 351 W CB -0.027 29.598 29.460 0.275 0.000 1.112 351 W HN -0.090 nan 8.180 nan 0.000 0.546 352 I N 1.073 121.803 120.570 0.266 0.000 2.286 352 I HA -0.222 3.949 4.170 0.002 0.000 0.248 352 I C 1.859 177.991 176.117 0.025 0.000 1.115 352 I CA 1.580 62.939 61.300 0.098 0.000 1.392 352 I CB -1.313 36.689 38.000 0.003 0.000 1.065 352 I HN 0.125 nan 8.210 nan 0.000 0.418 353 K N 0.451 120.844 120.400 -0.011 0.000 2.062 353 K HA -0.186 4.135 4.320 0.002 0.000 0.205 353 K C 2.012 178.543 176.600 -0.115 0.000 1.051 353 K CA 1.060 57.306 56.287 -0.067 0.000 0.941 353 K CB -0.050 32.403 32.500 -0.079 0.000 0.719 353 K HN 0.086 nan 8.250 nan 0.000 0.440 354 E N 0.234 120.322 120.200 -0.186 0.000 2.208 354 E HA -0.141 4.211 4.350 0.002 0.000 0.193 354 E C 0.381 176.620 176.600 -0.602 0.000 0.988 354 E CA 1.317 57.463 56.400 -0.424 0.000 0.828 354 E CB 0.085 29.428 29.700 -0.595 0.000 0.763 354 E HN 0.363 nan 8.360 nan 0.000 0.478 355 Y N 0.213 120.524 120.300 0.019 0.000 2.681 355 Y HA 0.245 4.796 4.550 0.002 0.000 0.267 355 Y C -0.103 175.803 175.900 0.010 0.000 1.166 355 Y CA -0.769 57.345 58.100 0.024 0.000 1.209 355 Y CB 0.274 38.775 38.460 0.068 0.000 1.161 355 Y HN -0.092 nan 8.280 nan 0.000 0.534 356 D N 1.347 121.781 120.400 0.056 0.000 2.586 356 D HA -0.186 4.456 4.640 0.002 0.000 0.234 356 D C 0.331 176.704 176.300 0.122 0.000 1.132 356 D CA 0.677 54.708 54.000 0.051 0.000 0.860 356 D CB 0.383 41.193 40.800 0.016 0.000 1.159 356 D HN 0.246 nan 8.370 nan 0.000 0.490 357 H N 4.762 123.880 119.070 0.081 0.000 2.928 357 H HA 0.024 4.581 4.556 0.002 0.000 0.338 357 H C -1.611 173.797 175.328 0.133 0.000 1.047 357 H CA -1.252 54.864 56.048 0.113 0.000 1.435 357 H CB 1.165 31.007 29.762 0.135 0.000 1.428 357 H HN 0.375 nan 8.280 nan 0.000 0.590 358 P HA -0.243 nan 4.420 nan 0.000 0.217 358 P C 1.971 179.419 177.300 0.247 0.000 1.151 358 P CA 1.546 64.702 63.100 0.094 0.000 0.849 358 P CB 0.007 31.689 31.700 -0.030 0.000 0.787 359 M N -2.635 117.241 119.600 0.460 0.000 2.108 359 M HA -0.193 4.288 4.480 0.002 0.000 0.261 359 M C 1.914 178.365 176.300 0.252 0.000 1.066 359 M CA 2.027 57.534 55.300 0.346 0.000 1.107 359 M CB -0.519 32.191 32.600 0.182 0.000 1.356 359 M HN -0.065 nan 8.290 nan 0.000 0.406 360 W N 0.531 121.855 121.300 0.040 0.000 2.409 360 W HA -0.133 4.528 4.660 0.002 0.000 0.299 360 W C 2.542 179.145 176.519 0.139 0.000 1.203 360 W CA 1.429 58.778 57.345 0.007 0.000 1.298 360 W CB -0.130 29.283 29.460 -0.077 0.000 1.127 360 W HN 0.189 nan 8.180 nan 0.000 0.528 361 K N 0.877 121.480 120.400 0.339 0.000 2.097 361 K HA -0.235 4.087 4.320 0.002 0.000 0.206 361 K C 2.046 178.723 176.600 0.128 0.000 1.049 361 K CA 1.550 57.958 56.287 0.201 0.000 0.933 361 K CB -0.190 32.381 32.500 0.118 0.000 0.717 361 K HN 0.020 nan 8.250 nan 0.000 0.442 362 K N -0.628 119.817 120.400 0.074 0.000 2.044 362 K HA -0.104 4.217 4.320 0.002 0.000 0.204 362 K C 1.138 177.629 176.600 -0.182 0.000 1.049 362 K CA 1.136 57.347 56.287 -0.128 0.000 0.945 362 K CB 0.121 32.440 32.500 -0.302 0.000 0.724 362 K HN 0.285 nan 8.250 nan 0.000 0.440 363 H N -0.043 119.163 119.070 0.226 0.000 2.542 363 H HA 0.066 4.623 4.556 0.002 0.000 0.283 363 H C 1.088 176.485 175.328 0.116 0.000 1.059 363 H CA 0.043 56.190 56.048 0.165 0.000 1.162 363 H CB 0.748 30.654 29.762 0.240 0.000 1.539 363 H HN 0.435 nan 8.280 nan 0.000 0.543 364 E N 1.271 121.655 120.200 0.307 0.000 2.113 364 E HA -0.238 4.114 4.350 0.002 0.000 0.210 364 E C 1.125 177.810 176.600 0.142 0.000 1.040 364 E CA 1.368 57.971 56.400 0.338 0.000 0.847 364 E CB 0.335 30.234 29.700 0.331 0.000 0.755 364 E HN 0.307 nan 8.360 nan 0.000 0.459 365 Q N -0.293 119.547 119.800 0.067 0.000 2.482 365 Q HA -0.030 4.311 4.340 0.002 0.000 0.209 365 Q C 1.474 177.409 176.000 -0.107 0.000 0.961 365 Q CA 0.613 56.419 55.803 0.006 0.000 0.945 365 Q CB 0.254 29.005 28.738 0.021 0.000 1.012 365 Q HN 0.347 nan 8.270 nan 0.000 0.515 366 K N -0.565 119.680 120.400 -0.258 0.000 2.314 366 K HA 0.124 4.445 4.320 0.002 0.000 0.198 366 K C 1.589 177.690 176.600 -0.832 0.000 1.045 366 K CA 0.775 56.720 56.287 -0.569 0.000 0.988 366 K CB 0.431 32.446 32.500 -0.809 0.000 0.783 366 K HN 0.034 nan 8.250 nan 0.000 0.484 367 A N 1.015 123.454 122.820 -0.635 0.000 2.055 367 A HA 0.147 4.468 4.320 0.002 0.000 0.205 367 A C 0.856 178.404 177.584 -0.060 0.000 1.235 367 A CA 0.160 51.930 52.037 -0.446 0.000 0.822 367 A CB 0.401 19.115 19.000 -0.476 0.000 0.903 367 A HN 0.078 nan 8.150 nan 0.000 0.473 368 V N -5.725 114.217 119.914 0.048 0.000 3.167 368 V HA 0.833 4.954 4.120 0.002 0.000 0.310 368 V C 0.945 177.097 176.094 0.096 0.000 1.207 368 V CA -0.171 62.213 62.300 0.140 0.000 1.059 368 V CB 0.681 32.666 31.823 0.271 0.000 1.079 368 V HN 1.819 nan 8.190 nan 0.000 0.446 369 G N 1.171 110.030 108.800 0.099 0.000 2.677 369 G HA2 -0.218 3.743 3.960 0.002 0.000 0.321 369 G HA3 -0.218 3.743 3.960 0.002 0.000 0.321 369 G C 1.279 176.209 174.900 0.050 0.000 1.181 369 G CA 1.924 47.067 45.100 0.072 0.000 0.965 369 G HN 2.327 nan 8.290 nan 0.000 0.548 370 A N 0.829 123.668 122.820 0.033 0.000 2.015 370 A HA 0.483 4.804 4.320 0.002 0.000 0.219 370 A C 1.969 179.556 177.584 0.005 0.000 1.163 370 A CA 2.312 54.358 52.037 0.015 0.000 0.646 370 A CB -0.825 18.179 19.000 0.007 0.000 0.806 370 A HN 2.052 nan 8.150 nan 0.000 0.448 371 G N -2.148 106.649 108.800 -0.005 0.000 2.606 371 G HA2 0.496 4.457 3.960 0.002 0.000 0.262 371 G HA3 0.496 4.457 3.960 0.002 0.000 0.262 371 G C -0.831 174.108 174.900 0.064 0.000 1.394 371 G CA -0.112 44.969 45.100 -0.032 0.000 1.044 371 G HN 0.543 nan 8.290 nan 0.000 0.553 372 H N -3.197 115.816 119.070 -0.095 0.000 3.079 372 H HA 0.507 5.064 4.556 0.002 0.000 0.356 372 H C 0.411 175.732 175.328 -0.013 0.000 1.221 372 H CA 0.714 56.744 56.048 -0.031 0.000 1.185 372 H CB 1.543 31.293 29.762 -0.021 0.000 1.882 372 H HN 1.353 nan 8.280 nan 0.000 0.543 373 G N 1.852 110.285 108.800 -0.612 0.000 2.436 373 G HA2 0.176 4.137 3.960 0.002 0.000 0.204 373 G HA3 0.176 4.137 3.960 0.002 0.000 0.204 373 G C 1.255 176.106 174.900 -0.082 0.000 1.026 373 G CA 0.837 45.706 45.100 -0.386 0.000 0.658 373 G HN 1.872 nan 8.290 nan 0.000 0.499 374 G N 0.983 109.815 108.800 0.054 0.000 2.556 374 G HA2 -0.244 3.717 3.960 0.002 0.000 0.283 374 G HA3 -0.244 3.717 3.960 0.002 0.000 0.283 374 G C 1.514 176.673 174.900 0.431 0.000 1.177 374 G CA 2.557 47.850 45.100 0.322 0.000 0.978 374 G HN 1.849 nan 8.290 nan 0.000 0.554 375 M N -0.694 119.226 119.600 0.533 0.000 2.279 375 M HA 0.077 4.559 4.480 0.002 0.000 0.264 375 M C 1.563 178.056 176.300 0.322 0.000 1.062 375 M CA 2.885 58.525 55.300 0.566 0.000 1.099 375 M CB -0.475 32.438 32.600 0.522 0.000 1.394 375 M HN 0.343 nan 8.290 nan 0.000 0.426 376 D N 0.283 120.793 120.400 0.183 0.000 2.178 376 D HA -0.133 4.508 4.640 0.002 0.000 0.202 376 D C 1.840 178.126 176.300 -0.023 0.000 0.974 376 D CA 1.213 55.255 54.000 0.069 0.000 0.841 376 D CB -0.554 40.245 40.800 -0.001 0.000 0.953 376 D HN 0.610 nan 8.370 nan 0.000 0.478 377 Y N 0.607 120.811 120.300 -0.159 0.000 2.128 377 Y HA -0.282 4.269 4.550 0.002 0.000 0.284 377 Y C 1.985 177.640 175.900 -0.409 0.000 1.154 377 Y CA 1.651 59.557 58.100 -0.322 0.000 1.149 377 Y CB -0.515 37.632 38.460 -0.521 0.000 0.976 377 Y HN -0.151 nan 8.280 nan 0.000 0.505 378 F N -0.755 118.948 119.950 -0.411 0.000 2.146 378 F HA -0.166 4.362 4.527 0.002 0.000 0.298 378 F C 2.208 177.428 175.800 -0.967 0.000 1.096 378 F CA 1.085 58.695 58.000 -0.649 0.000 1.275 378 F CB -0.749 37.971 39.000 -0.468 0.000 1.008 378 F HN 0.186 nan 8.300 nan 0.000 0.480 379 L N 0.541 121.309 121.223 -0.757 0.000 1.989 379 L HA -0.243 4.099 4.340 0.002 0.000 0.211 379 L C 1.750 178.494 176.870 -0.211 0.000 1.071 379 L CA 2.067 56.555 54.840 -0.587 0.000 0.749 379 L CB -0.935 41.080 42.059 -0.073 0.000 0.890 379 L HN -0.031 nan 8.230 nan 0.000 0.431 380 D N -1.026 119.300 120.400 -0.124 0.000 2.224 380 D HA -0.145 4.496 4.640 0.002 0.000 0.205 380 D C 1.968 178.254 176.300 -0.025 0.000 0.965 380 D CA 1.068 55.107 54.000 0.065 0.000 0.852 380 D CB -0.266 40.614 40.800 0.134 0.000 0.947 380 D HN 0.496 nan 8.370 nan 0.000 0.494 381 N N -0.068 118.425 118.700 -0.345 0.000 2.120 381 N HA -0.124 4.618 4.740 0.002 0.000 0.188 381 N C 1.512 176.953 175.510 -0.114 0.000 1.024 381 N CA 1.620 54.451 53.050 -0.365 0.000 0.852 381 N CB -0.020 38.025 38.487 -0.736 0.000 1.003 381 N HN -0.081 nan 8.380 nan 0.000 0.424 382 T N -0.249 114.277 114.554 -0.048 0.000 2.788 382 T HA -0.114 4.237 4.350 0.002 0.000 0.268 382 T C 1.413 176.265 174.700 0.253 0.000 1.044 382 T CA 1.032 63.232 62.100 0.166 0.000 1.139 382 T CB -0.514 68.477 68.868 0.205 0.000 0.867 382 T HN 0.281 nan 8.240 nan 0.000 0.454 383 F N 1.980 121.956 119.950 0.043 0.000 2.069 383 F HA -0.140 4.388 4.527 0.002 0.000 0.298 383 F C 2.258 178.120 175.800 0.103 0.000 1.113 383 F CA 0.995 59.024 58.000 0.048 0.000 1.214 383 F CB -0.731 38.187 39.000 -0.137 0.000 0.978 383 F HN -0.081 nan 8.300 nan 0.000 0.474 384 V N 0.392 120.304 119.914 -0.002 0.000 2.358 384 V HA -0.224 3.898 4.120 0.002 0.000 0.246 384 V C 2.416 178.412 176.094 -0.164 0.000 1.047 384 V CA 2.029 64.250 62.300 -0.131 0.000 1.035 384 V CB -0.682 31.131 31.823 -0.017 0.000 0.658 384 V HN 0.280 nan 8.190 nan 0.000 0.452 385 E N -0.514 119.598 120.200 -0.146 0.000 2.150 385 E HA -0.186 4.165 4.350 0.002 0.000 0.193 385 E C 2.266 178.676 176.600 -0.317 0.000 0.985 385 E CA 1.487 57.712 56.400 -0.290 0.000 0.814 385 E CB -0.531 28.901 29.700 -0.446 0.000 0.752 385 E HN 0.622 nan 8.360 nan 0.000 0.466 386 C N 0.391 119.614 119.300 -0.128 0.000 2.440 386 C HA -0.024 4.437 4.460 0.002 0.000 0.278 386 C C 2.734 177.564 174.990 -0.267 0.000 1.295 386 C CA 0.075 59.017 59.018 -0.127 0.000 1.738 386 C CB -0.920 26.807 27.740 -0.021 0.000 1.987 386 C HN 0.353 nan 8.230 nan 0.000 0.492 387 I N 0.785 121.188 120.570 -0.278 0.000 2.202 387 I HA -0.199 3.972 4.170 0.002 0.000 0.242 387 I C 2.468 178.451 176.117 -0.223 0.000 1.091 387 I CA 1.538 62.661 61.300 -0.295 0.000 1.368 387 I CB -0.401 37.390 38.000 -0.348 0.000 1.058 387 I HN 0.311 nan 8.210 nan 0.000 0.410 388 K N 0.548 120.824 120.400 -0.206 0.000 2.103 388 K HA -0.139 4.182 4.320 0.002 0.000 0.207 388 K C 2.066 178.568 176.600 -0.162 0.000 1.048 388 K CA 1.324 57.510 56.287 -0.169 0.000 0.930 388 K CB -0.088 32.312 32.500 -0.166 0.000 0.716 388 K HN 0.258 nan 8.250 nan 0.000 0.444 389 R N 0.157 120.542 120.500 -0.192 0.000 2.300 389 R HA 0.082 4.423 4.340 0.002 0.000 0.199 389 R C 0.147 176.370 176.300 -0.128 0.000 0.920 389 R CA -0.007 55.999 56.100 -0.157 0.000 1.046 389 R CB 0.120 30.308 30.300 -0.186 0.000 0.984 389 R HN 0.139 nan 8.270 nan 0.000 0.493 390 N N 1.829 120.433 118.700 -0.159 0.000 2.758 390 N HA -0.170 4.571 4.740 0.002 0.000 0.248 390 N C -1.403 174.014 175.510 -0.154 0.000 1.076 390 N CA 0.888 53.843 53.050 -0.159 0.000 0.696 390 N CB -0.797 37.621 38.487 -0.115 0.000 0.979 390 N HN 0.443 nan 8.380 nan 0.000 0.550 391 E N -0.370 119.720 120.200 -0.183 0.000 2.244 391 E HA 0.675 5.026 4.350 0.002 0.000 0.266 391 E C -0.089 176.360 176.600 -0.253 0.000 0.914 391 E CA -0.713 55.604 56.400 -0.138 0.000 0.794 391 E CB 1.155 30.846 29.700 -0.016 0.000 1.210 391 E HN 0.364 nan 8.360 nan 0.000 0.414 392 A N 1.936 124.657 122.820 -0.164 0.000 2.498 392 A HA 0.204 4.526 4.320 0.002 0.000 0.239 392 A C -0.592 176.923 177.584 -0.116 0.000 1.068 392 A CA -0.003 51.930 52.037 -0.175 0.000 0.766 392 A CB -0.188 18.794 19.000 -0.030 0.000 1.003 392 A HN 0.404 nan 8.150 nan 0.000 0.497 393 F N 2.926 122.907 119.950 0.051 0.000 2.459 393 F HA 0.276 4.804 4.527 0.002 0.000 0.346 393 F C -0.754 175.111 175.800 0.109 0.000 1.128 393 F CA -1.249 56.802 58.000 0.085 0.000 1.268 393 F CB 0.270 39.311 39.000 0.069 0.000 1.161 393 F HN 0.468 nan 8.300 nan 0.000 0.583 394 P HA -0.006 nan 4.420 nan 0.000 0.224 394 P C -0.146 177.340 177.300 0.311 0.000 1.157 394 P CA 1.197 64.486 63.100 0.315 0.000 0.799 394 P CB 0.565 32.472 31.700 0.345 0.000 0.809 395 L N 1.588 122.977 121.223 0.275 0.000 2.337 395 L HA 0.336 4.678 4.340 0.002 0.000 0.269 395 L C 0.135 176.988 176.870 -0.029 0.000 1.018 395 L CA -0.836 54.050 54.840 0.076 0.000 0.876 395 L CB 0.953 43.080 42.059 0.113 0.000 1.236 395 L HN -0.045 nan 8.230 nan 0.000 0.436 396 D N 1.409 121.773 120.400 -0.061 0.000 2.588 396 D HA 0.108 4.749 4.640 0.002 0.000 0.268 396 D C 0.966 177.110 176.300 -0.260 0.000 1.176 396 D CA -0.771 53.203 54.000 -0.043 0.000 1.080 396 D CB 1.064 41.926 40.800 0.104 0.000 1.186 396 D HN 0.003 nan 8.370 nan 0.000 0.619 397 V N -0.404 119.330 119.914 -0.301 0.000 2.469 397 V HA -0.268 3.853 4.120 0.002 0.000 0.251 397 V C 1.643 177.418 176.094 -0.532 0.000 1.064 397 V CA 1.671 63.689 62.300 -0.470 0.000 1.066 397 V CB -0.943 30.606 31.823 -0.457 0.000 0.667 397 V HN 0.518 nan 8.190 nan 0.000 0.461 398 Y N 0.474 120.628 120.300 -0.244 0.000 2.263 398 Y HA -0.095 4.456 4.550 0.002 0.000 0.292 398 Y C 2.486 178.149 175.900 -0.395 0.000 1.130 398 Y CA 1.528 59.488 58.100 -0.234 0.000 1.179 398 Y CB -0.564 37.856 38.460 -0.067 0.000 0.998 398 Y HN 0.350 nan 8.280 nan 0.000 0.532 399 D N -0.126 120.050 120.400 -0.373 0.000 2.123 399 D HA -0.137 4.505 4.640 0.002 0.000 0.200 399 D C 2.231 177.755 176.300 -1.294 0.000 0.976 399 D CA 0.782 54.249 54.000 -0.888 0.000 0.831 399 D CB -0.605 39.576 40.800 -1.032 0.000 0.974 399 D HN 0.256 nan 8.370 nan 0.000 0.469 400 L N 1.249 121.875 121.223 -0.995 0.000 1.990 400 L HA -0.217 4.124 4.340 0.002 0.000 0.213 400 L C 2.260 178.613 176.870 -0.861 0.000 1.072 400 L CA 2.152 56.416 54.840 -0.959 0.000 0.755 400 L CB -0.535 40.914 42.059 -1.017 0.000 0.889 400 L HN -0.009 nan 8.230 nan 0.000 0.432 401 A N -1.834 120.490 122.820 -0.827 0.000 1.933 401 A HA -0.214 4.108 4.320 0.002 0.000 0.218 401 A C 2.262 179.351 177.584 -0.825 0.000 1.175 401 A CA 2.341 53.810 52.037 -0.945 0.000 0.628 401 A CB -1.176 17.010 19.000 -1.356 0.000 0.814 401 A HN 0.552 nan 8.150 nan 0.000 0.444 402 T N -1.241 113.000 114.554 -0.522 0.000 2.737 402 T HA -0.150 4.201 4.350 0.002 0.000 0.265 402 T C 1.627 176.406 174.700 0.132 0.000 1.038 402 T CA 1.332 63.404 62.100 -0.047 0.000 1.144 402 T CB -0.306 68.568 68.868 0.011 0.000 0.866 402 T HN 0.699 nan 8.240 nan 0.000 0.434 403 W N 0.569 121.835 121.300 -0.057 0.000 2.381 403 W HA 0.084 4.745 4.660 0.002 0.000 0.301 403 W C 2.108 178.646 176.519 0.032 0.000 1.205 403 W CA -0.280 57.051 57.345 -0.023 0.000 1.285 403 W CB -1.599 27.820 29.460 -0.069 0.000 1.133 403 W HN 0.279 nan 8.180 nan 0.000 0.521 404 Y N 1.674 121.979 120.300 0.008 0.000 2.165 404 Y HA -0.280 4.271 4.550 0.002 0.000 0.286 404 Y C 2.916 178.791 175.900 -0.042 0.000 1.155 404 Y CA 1.749 59.807 58.100 -0.070 0.000 1.164 404 Y CB -1.436 36.949 38.460 -0.126 0.000 0.978 404 Y HN -0.015 nan 8.280 nan 0.000 0.513 405 S N -0.380 115.404 115.700 0.139 0.000 2.442 405 S HA -0.163 4.309 4.470 0.002 0.000 0.236 405 S C 1.959 176.626 174.600 0.112 0.000 1.007 405 S CA 1.108 59.398 58.200 0.150 0.000 0.965 405 S CB -1.023 62.354 63.200 0.295 0.000 0.773 405 S HN 0.484 nan 8.310 nan 0.000 0.504 406 I N 1.742 122.370 120.570 0.098 0.000 2.335 406 I HA -0.169 4.002 4.170 0.002 0.000 0.251 406 I C 2.673 178.791 176.117 0.001 0.000 1.129 406 I CA 1.440 62.773 61.300 0.055 0.000 1.402 406 I CB -0.861 37.169 38.000 0.049 0.000 1.069 406 I HN 0.365 nan 8.210 nan 0.000 0.424 407 T N 1.522 116.051 114.554 -0.042 0.000 2.639 407 T HA -0.055 4.297 4.350 0.002 0.000 0.261 407 T C -0.436 174.236 174.700 -0.047 0.000 1.053 407 T CA 1.432 63.475 62.100 -0.095 0.000 1.158 407 T CB -1.324 67.428 68.868 -0.194 0.000 0.863 407 T HN 0.261 nan 8.240 nan 0.000 0.413 408 P HA -0.001 nan 4.420 nan 0.000 0.216 408 P C 1.533 178.848 177.300 0.025 0.000 1.150 408 P CA 1.045 64.152 63.100 0.012 0.000 0.837 408 P CB -0.256 31.468 31.700 0.040 0.000 0.786 409 L N 0.067 121.313 121.223 0.038 0.000 2.156 409 L HA -0.100 4.241 4.340 0.002 0.000 0.208 409 L C 2.854 179.741 176.870 0.029 0.000 1.095 409 L CA 1.752 56.617 54.840 0.043 0.000 0.770 409 L CB -1.022 41.072 42.059 0.059 0.000 0.914 409 L HN 0.106 nan 8.230 nan 0.000 0.439 410 S N -0.466 115.243 115.700 0.016 0.000 2.383 410 S HA -0.181 4.290 4.470 0.002 0.000 0.227 410 S C 1.699 176.299 174.600 0.000 0.000 1.026 410 S CA 0.977 59.184 58.200 0.011 0.000 0.981 410 S CB -0.313 62.883 63.200 -0.007 0.000 0.818 410 S HN 0.469 nan 8.310 nan 0.000 0.472 411 E N 1.452 121.646 120.200 -0.009 0.000 2.106 411 E HA -0.114 4.238 4.350 0.002 0.000 0.192 411 E C 2.122 178.720 176.600 -0.003 0.000 0.984 411 E CA 1.118 57.512 56.400 -0.010 0.000 0.806 411 E CB -0.157 29.538 29.700 -0.007 0.000 0.750 411 E HN 0.636 nan 8.360 nan 0.000 0.458 412 K N 0.663 121.067 120.400 0.006 0.000 2.148 412 K HA -0.098 4.223 4.320 0.002 0.000 0.204 412 K C 2.329 178.929 176.600 0.001 0.000 1.050 412 K CA 1.099 57.391 56.287 0.007 0.000 0.942 412 K CB -0.012 32.500 32.500 0.019 0.000 0.724 412 K HN -0.063 nan 8.250 nan 0.000 0.446 413 S N 0.605 116.308 115.700 0.005 0.000 2.355 413 S HA -0.088 4.383 4.470 0.002 0.000 0.222 413 S C 1.867 176.445 174.600 -0.037 0.000 1.031 413 S CA 1.156 59.357 58.200 0.001 0.000 0.993 413 S CB -0.204 63.015 63.200 0.032 0.000 0.859 413 S HN 0.331 nan 8.310 nan 0.000 0.453 414 I N 1.693 122.240 120.570 -0.038 0.000 2.226 414 I HA -0.170 4.002 4.170 0.002 0.000 0.245 414 I C 2.678 178.753 176.117 -0.070 0.000 1.100 414 I CA 1.195 62.453 61.300 -0.071 0.000 1.374 414 I CB -0.411 37.565 38.000 -0.040 0.000 1.057 414 I HN 0.371 nan 8.210 nan 0.000 0.413 415 A N -0.087 122.709 122.820 -0.040 0.000 2.070 415 A HA -0.166 4.155 4.320 0.002 0.000 0.220 415 A C 1.784 179.344 177.584 -0.040 0.000 1.159 415 A CA 1.387 53.405 52.037 -0.033 0.000 0.656 415 A CB -0.457 18.534 19.000 -0.016 0.000 0.800 415 A HN 0.493 nan 8.150 nan 0.000 0.453 416 E N 0.254 120.427 120.200 -0.045 0.000 2.423 416 E HA 0.095 4.446 4.350 0.002 0.000 0.198 416 E C -0.577 175.978 176.600 -0.076 0.000 1.038 416 E CA -0.486 55.888 56.400 -0.044 0.000 1.011 416 E CB 0.012 29.698 29.700 -0.023 0.000 1.118 416 E HN 0.455 nan 8.360 nan 0.000 0.451 417 N N 0.512 119.139 118.700 -0.121 0.000 2.727 417 N HA -0.219 4.522 4.740 0.002 0.000 0.249 417 N C 0.663 175.997 175.510 -0.294 0.000 1.048 417 N CA 1.270 54.196 53.050 -0.206 0.000 0.714 417 N CB -1.380 37.021 38.487 -0.143 0.000 0.959 417 N HN 0.639 nan 8.380 nan 0.000 0.544 418 G N -2.357 106.282 108.800 -0.268 0.000 2.141 418 G HA2 -0.119 3.842 3.960 0.002 0.000 0.231 418 G HA3 -0.119 3.842 3.960 0.002 0.000 0.231 418 G C 0.319 175.236 174.900 0.029 0.000 0.984 418 G CA 0.680 45.666 45.100 -0.190 0.000 0.660 418 G HN 1.170 nan 8.290 nan 0.000 0.525 419 A N -0.173 122.646 122.820 -0.002 0.000 2.531 419 A HA 0.538 4.859 4.320 0.002 0.000 0.236 419 A C 0.994 178.606 177.584 0.048 0.000 1.062 419 A CA 0.681 52.735 52.037 0.028 0.000 0.760 419 A CB 0.515 19.521 19.000 0.009 0.000 0.995 419 A HN 1.289 nan 8.150 nan 0.000 0.501 420 V N 3.773 123.718 119.914 0.052 0.000 2.637 420 V HA 0.182 4.303 4.120 0.002 0.000 0.296 420 V C 0.104 176.221 176.094 0.039 0.000 1.046 420 V CA -0.014 62.316 62.300 0.051 0.000 1.066 420 V CB 0.902 32.752 31.823 0.045 0.000 0.968 420 V HN 0.889 nan 8.190 nan 0.000 0.483 421 Q N 2.971 122.795 119.800 0.040 0.000 2.340 421 Q HA 0.419 4.760 4.340 0.002 0.000 0.268 421 Q C -0.587 175.432 176.000 0.031 0.000 1.031 421 Q CA -0.745 55.080 55.803 0.035 0.000 0.804 421 Q CB 2.136 30.898 28.738 0.040 0.000 1.286 421 Q HN 0.629 nan 8.270 nan 0.000 0.448 422 E N 2.348 122.563 120.200 0.025 0.000 2.344 422 E HA 0.205 4.557 4.350 0.002 0.000 0.270 422 E C 0.026 176.633 176.600 0.012 0.000 1.021 422 E CA -0.059 56.350 56.400 0.015 0.000 0.887 422 E CB 0.946 30.653 29.700 0.012 0.000 0.997 422 E HN 0.463 nan 8.360 nan 0.000 0.429 423 I N 5.287 125.856 120.570 -0.002 0.000 2.371 423 I HA 0.132 4.303 4.170 0.002 0.000 0.290 423 I C -1.932 174.125 176.117 -0.100 0.000 1.028 423 I CA -1.971 59.322 61.300 -0.012 0.000 1.345 423 I CB 0.694 38.704 38.000 0.016 0.000 1.407 423 I HN 0.116 nan 8.210 nan 0.000 0.501 424 P HA 0.003 nan 4.420 nan 0.000 0.269 424 P C -0.794 176.188 177.300 -0.529 0.000 1.215 424 P CA -0.220 62.639 63.100 -0.401 0.000 0.780 424 P CB 0.475 31.748 31.700 -0.710 0.000 0.898 425 D N 1.187 121.410 120.400 -0.295 0.000 2.441 425 D HA 0.127 4.768 4.640 0.002 0.000 0.221 425 D C 0.130 176.342 176.300 -0.146 0.000 1.156 425 D CA -0.243 53.651 54.000 -0.177 0.000 0.896 425 D CB -0.499 40.295 40.800 -0.009 0.000 1.028 425 D HN 0.111 nan 8.370 nan 0.000 0.509 426 F N 0.966 120.832 119.950 -0.139 0.000 2.604 426 F HA -0.042 4.486 4.527 0.002 0.000 0.298 426 F C 2.634 178.501 175.800 0.112 0.000 1.131 426 F CA 1.023 58.867 58.000 -0.261 0.000 1.457 426 F CB -0.258 38.517 39.000 -0.377 0.000 1.095 426 F HN 0.405 nan 8.300 nan 0.000 0.574 427 T N -3.569 111.077 114.554 0.153 0.000 3.081 427 T HA -0.023 4.329 4.350 0.002 0.000 0.255 427 T C 0.882 175.608 174.700 0.043 0.000 1.113 427 T CA 0.215 62.240 62.100 -0.125 0.000 1.082 427 T CB -0.510 68.252 68.868 -0.176 0.000 0.939 427 T HN 0.353 nan 8.240 nan 0.000 0.506 428 N N 1.170 119.984 118.700 0.190 0.000 2.727 428 N HA -0.215 4.526 4.740 0.002 0.000 0.251 428 N C 0.920 176.498 175.510 0.112 0.000 1.040 428 N CA 0.565 53.723 53.050 0.179 0.000 0.712 428 N CB -1.436 37.160 38.487 0.181 0.000 0.912 428 N HN 0.942 nan 8.380 nan 0.000 0.545 429 G N -0.424 108.481 108.800 0.175 0.000 2.234 429 G HA2 -0.362 3.600 3.960 0.002 0.000 0.260 429 G HA3 -0.362 3.600 3.960 0.002 0.000 0.260 429 G C 0.876 175.636 174.900 -0.234 0.000 0.987 429 G CA 0.839 45.929 45.100 -0.017 0.000 0.625 429 G HN 0.522 nan 8.290 nan 0.000 0.532 430 K N 0.022 120.354 120.400 -0.114 0.000 2.283 430 K HA -0.019 4.302 4.320 0.002 0.000 0.202 430 K C 2.339 178.831 176.600 -0.180 0.000 1.048 430 K CA 1.361 57.546 56.287 -0.171 0.000 0.948 430 K CB -0.286 32.099 32.500 -0.191 0.000 0.742 430 K HN 0.803 nan 8.250 nan 0.000 0.458 431 W N 1.786 122.996 121.300 -0.151 0.000 2.364 431 W HA -0.174 4.487 4.660 0.002 0.000 0.281 431 W C 0.855 177.306 176.519 -0.114 0.000 1.219 431 W CA 0.646 57.914 57.345 -0.129 0.000 1.220 431 W CB -0.572 28.817 29.460 -0.117 0.000 1.127 431 W HN -0.074 nan 8.180 nan 0.000 0.556 432 K N 0.705 120.429 120.400 -1.125 0.000 2.032 432 K HA -0.161 4.161 4.320 0.002 0.000 0.209 432 K C 1.491 177.824 176.600 -0.445 0.000 1.048 432 K CA 1.873 57.497 56.287 -1.105 0.000 0.927 432 K CB -0.242 31.597 32.500 -1.102 0.000 0.712 432 K HN 0.041 nan 8.250 nan 0.000 0.441 433 N N -0.382 118.129 118.700 -0.315 0.000 2.205 433 N HA 0.113 4.855 4.740 0.002 0.000 0.201 433 N C -0.541 174.909 175.510 -0.099 0.000 1.128 433 N CA 0.024 52.969 53.050 -0.175 0.000 0.867 433 N CB 0.809 39.201 38.487 -0.159 0.000 0.996 433 N HN 0.073 nan 8.380 nan 0.000 0.503 434 A N 0.786 123.559 122.820 -0.079 0.000 2.425 434 A HA 0.389 4.710 4.320 0.002 0.000 0.249 434 A C 0.262 177.849 177.584 0.005 0.000 1.084 434 A CA 0.110 52.133 52.037 -0.023 0.000 0.781 434 A CB 0.528 19.527 19.000 -0.003 0.000 1.019 434 A HN -0.113 nan 8.150 nan 0.000 0.490 435 K N 1.534 121.946 120.400 0.020 0.000 2.182 435 K HA 0.254 4.575 4.320 0.002 0.000 0.262 435 K C -0.133 176.501 176.600 0.058 0.000 0.957 435 K CA -0.714 55.591 56.287 0.030 0.000 0.842 435 K CB 0.907 33.420 32.500 0.021 0.000 1.099 435 K HN 0.695 nan 8.250 nan 0.000 0.438 436 N N 1.335 120.074 118.700 0.065 0.000 2.438 436 N HA -0.042 4.700 4.740 0.002 0.000 0.267 436 N C -0.254 175.317 175.510 0.102 0.000 1.222 436 N CA 0.491 53.600 53.050 0.098 0.000 0.930 436 N CB 0.489 39.030 38.487 0.090 0.000 1.083 436 N HN 0.611 nan 8.380 nan 0.000 0.476 437 T N 0.928 115.559 114.554 0.128 0.000 3.182 437 T HA 0.180 4.531 4.350 0.002 0.000 0.277 437 T C 0.275 175.031 174.700 0.094 0.000 1.013 437 T CA -0.540 61.611 62.100 0.085 0.000 0.900 437 T CB -0.740 68.165 68.868 0.061 0.000 1.098 437 T HN 0.271 nan 8.240 nan 0.000 0.543 438 F N 3.307 123.280 119.950 0.039 0.000 2.444 438 F HA 0.517 5.045 4.527 0.002 0.000 0.360 438 F C 1.036 176.830 175.800 -0.010 0.000 1.106 438 F CA -0.350 57.661 58.000 0.019 0.000 1.170 438 F CB 0.051 39.060 39.000 0.015 0.000 1.113 438 F HN 0.487 nan 8.300 nan 0.000 0.521 439 A N 5.566 127.966 122.820 -0.701 0.000 2.640 439 A HA -0.266 4.055 4.320 0.002 0.000 0.300 439 A C 0.934 178.520 177.584 0.003 0.000 1.499 439 A CA 1.302 53.068 52.037 -0.453 0.000 0.759 439 A CB -2.720 15.837 19.000 -0.737 0.000 1.048 439 A HN 1.152 nan 8.150 nan 0.000 0.450 440 I N -2.539 118.007 120.570 -0.040 0.000 3.875 440 I HA 0.302 4.473 4.170 0.002 0.000 0.329 440 I C 0.376 176.491 176.117 -0.003 0.000 1.295 440 I CA 0.202 61.512 61.300 0.017 0.000 1.129 440 I CB -0.425 37.576 38.000 0.001 0.000 1.008 440 I HN 0.644 nan 8.210 nan 0.000 0.413 441 N N -0.401 118.289 118.700 -0.016 0.000 2.831 441 N HA 0.253 4.995 4.740 0.002 0.000 0.276 441 N C -0.230 175.351 175.510 0.119 0.000 1.416 441 N CA -0.373 52.688 53.050 0.017 0.000 0.799 441 N CB 0.628 39.091 38.487 -0.041 0.000 1.554 441 N HN 0.027 nan 8.380 nan 0.000 0.541 442 D N -2.189 118.298 120.400 0.145 0.000 2.328 442 D HA 0.123 4.764 4.640 0.002 0.000 0.221 442 D C -0.318 176.186 176.300 0.342 0.000 1.072 442 D CA 0.355 54.487 54.000 0.220 0.000 0.850 442 D CB 0.004 40.890 40.800 0.144 0.000 0.922 442 D HN 0.469 nan 8.370 nan 0.000 0.516 443 D N -1.017 119.574 120.400 0.319 0.000 2.531 443 D HA 0.120 4.761 4.640 0.002 0.000 0.263 443 D C 0.258 176.771 176.300 0.354 0.000 1.057 443 D CA 0.486 54.737 54.000 0.418 0.000 0.909 443 D CB 0.924 41.984 40.800 0.433 0.000 1.236 443 D HN 0.420 nan 8.370 nan 0.000 0.494 444 Y N 0.000 120.350 120.300 0.083 0.000 2.660 444 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 444 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 444 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 444 Y HN 0.000 nan 8.280 nan 0.000 0.758