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 3aqn_1_B DATA FIRST_RESID 17 DATA SEQUENCE QVTVIPREQH AISRKDISEN ALKVMYRLNK AGYEAWLVGG GVRDLLLGKK DATA SEQUENCE PKDFDVTTNA TPEQVRKLFR NCRLVGRRFR LAHVMFGPEI IEVATFRGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNIFGSIEED AQRRDFTINS LYYSVADFTV DATA SEQUENCE RDYVGGMKDL KDGVIRLIGN PETRYREDPV RMLRAVRFAA KLGMRISPET DATA SEQUENCE AEPIPRLATL LNDIPPAHLF EESLKLLQAG YGYETYKLLC EYHLFQPLFP DATA SEQUENCE TITRYFTENG DSPMERIIEQ VLKNTDTRIH NDMRVNPAFL FAAMFWYPLL DATA SEQUENCE ETAQKIAQES GLTYHDAFAL AMNDVLDEAC RSLAIPKRLT TLTRDIWQLQ DATA SEQUENCE LRMSRRQGKR AWKLLEHPKF RAAYDLLALR AEVERNAELQ RLVKWWGEFQ DATA SEQUENCE VSAPPDQKGM L 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.010 176.000 0.017 0.000 1.003 17 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 17 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 18 V N 1.869 121.793 119.914 0.016 0.000 2.439 18 V HA 0.195 4.315 4.120 0.001 0.000 0.277 18 V C 0.447 176.539 176.094 -0.004 0.000 1.008 18 V CA -0.297 62.011 62.300 0.013 0.000 0.846 18 V CB 1.367 33.201 31.823 0.018 0.000 1.031 18 V HN 0.983 nan 8.190 nan 0.000 0.441 19 T N 2.080 116.629 114.554 -0.009 0.000 2.978 19 T HA 0.058 4.409 4.350 0.001 0.000 0.262 19 T C 0.565 175.192 174.700 -0.122 0.000 1.063 19 T CA 0.872 62.935 62.100 -0.062 0.000 1.140 19 T CB 0.491 69.361 68.868 0.003 0.000 0.886 19 T HN 0.310 nan 8.240 nan 0.000 0.470 20 V N 2.946 122.833 119.914 -0.044 0.000 2.444 20 V HA 0.443 4.564 4.120 0.001 0.000 0.294 20 V C -1.303 174.816 176.094 0.042 0.000 1.022 20 V CA -1.146 61.147 62.300 -0.012 0.000 0.850 20 V CB 1.349 33.183 31.823 0.018 0.000 0.992 20 V HN 0.253 nan 8.190 nan 0.000 0.426 21 I N 8.085 128.702 120.570 0.078 0.000 2.392 21 I HA 0.510 4.681 4.170 0.001 0.000 0.295 21 I C -2.530 173.725 176.117 0.229 0.000 0.985 21 I CA -2.440 58.943 61.300 0.139 0.000 1.221 21 I CB 1.669 39.760 38.000 0.153 0.000 1.366 21 I HN 0.384 nan 8.210 nan 0.000 0.467 22 P HA 0.307 nan 4.420 nan 0.000 0.284 22 P C 0.466 177.827 177.300 0.100 0.000 1.258 22 P CA -0.757 62.437 63.100 0.157 0.000 0.824 22 P CB 0.713 32.456 31.700 0.072 0.000 1.038 23 R N 2.299 122.794 120.500 -0.008 0.000 2.303 23 R HA -0.132 4.208 4.340 0.001 0.000 0.225 23 R C 0.697 176.797 176.300 -0.334 0.000 1.114 23 R CA 1.444 57.292 56.100 -0.421 0.000 1.007 23 R CB -0.474 29.851 30.300 0.041 0.000 0.861 23 R HN 0.400 nan 8.270 nan 0.000 0.471 24 E N 0.803 120.929 120.200 -0.124 0.000 2.364 24 E HA -0.080 4.270 4.350 0.001 0.000 0.196 24 E C 1.236 177.818 176.600 -0.029 0.000 0.990 24 E CA 0.398 56.762 56.400 -0.060 0.000 0.886 24 E CB 0.012 29.699 29.700 -0.022 0.000 0.866 24 E HN 0.579 nan 8.360 nan 0.000 0.493 25 Q N 0.532 120.331 119.800 -0.002 0.000 2.352 25 Q HA 0.067 4.408 4.340 0.001 0.000 0.212 25 Q C 0.471 176.534 176.000 0.106 0.000 0.888 25 Q CA 0.075 55.907 55.803 0.049 0.000 0.934 25 Q CB 0.341 29.118 28.738 0.064 0.000 1.093 25 Q HN 0.486 nan 8.270 nan 0.000 0.523 26 H N -1.286 117.835 119.070 0.084 0.000 2.459 26 H HA 0.628 5.184 4.556 0.001 0.000 0.332 26 H C -0.627 174.756 175.328 0.090 0.000 1.094 26 H CA -0.819 55.285 56.048 0.093 0.000 1.224 26 H CB 1.147 30.982 29.762 0.122 0.000 1.449 26 H HN -0.024 nan 8.280 nan 0.000 0.484 27 A N 5.250 128.247 122.820 0.294 0.000 2.584 27 A HA -0.024 4.296 4.320 0.001 0.000 0.239 27 A C 2.007 179.732 177.584 0.236 0.000 1.043 27 A CA 0.199 52.346 52.037 0.183 0.000 0.756 27 A CB -0.585 18.494 19.000 0.131 0.000 0.963 27 A HN 0.897 nan 8.150 nan 0.000 0.511 28 I N 1.330 121.967 120.570 0.112 0.000 2.290 28 I HA -0.254 3.917 4.170 0.001 0.000 0.253 28 I C 1.188 177.402 176.117 0.162 0.000 1.112 28 I CA 1.470 62.812 61.300 0.070 0.000 1.377 28 I CB -1.021 37.010 38.000 0.051 0.000 1.060 28 I HN 0.779 nan 8.210 nan 0.000 0.428 29 S N 1.474 117.282 115.700 0.180 0.000 3.405 29 S HA -0.191 4.280 4.470 0.001 0.000 0.373 29 S C 0.229 174.865 174.600 0.061 0.000 0.939 29 S CA 0.367 58.639 58.200 0.119 0.000 1.295 29 S CB -1.033 62.314 63.200 0.245 0.000 0.919 29 S HN 0.654 nan 8.310 nan 0.000 0.535 30 R N 2.142 122.657 120.500 0.025 0.000 2.347 30 R HA 0.281 4.621 4.340 0.001 0.000 0.304 30 R C 1.344 177.619 176.300 -0.041 0.000 1.072 30 R CA 0.079 56.193 56.100 0.024 0.000 0.980 30 R CB 0.372 30.693 30.300 0.035 0.000 0.986 30 R HN 0.478 nan 8.270 nan 0.000 0.448 31 K N 2.381 122.750 120.400 -0.052 0.000 2.242 31 K HA -0.291 4.030 4.320 0.001 0.000 0.206 31 K C 0.482 177.040 176.600 -0.069 0.000 1.045 31 K CA 2.318 58.539 56.287 -0.109 0.000 0.930 31 K CB 0.042 32.475 32.500 -0.112 0.000 0.726 31 K HN 0.809 nan 8.250 nan 0.000 0.462 32 D N 0.012 120.396 120.400 -0.027 0.000 2.317 32 D HA -0.114 4.526 4.640 0.001 0.000 0.211 32 D C 1.480 177.758 176.300 -0.036 0.000 0.966 32 D CA 0.603 54.590 54.000 -0.022 0.000 0.876 32 D CB -0.178 40.626 40.800 0.006 0.000 0.927 32 D HN 0.374 nan 8.370 nan 0.000 0.519 33 I N 0.237 120.789 120.570 -0.030 0.000 3.749 33 I HA 0.065 4.235 4.170 0.001 0.000 0.314 33 I C 0.764 176.888 176.117 0.012 0.000 1.267 33 I CA 0.073 61.373 61.300 0.001 0.000 1.169 33 I CB -0.105 37.910 38.000 0.025 0.000 1.009 33 I HN -0.072 nan 8.210 nan 0.000 0.444 34 S N 0.163 115.800 115.700 -0.104 0.000 2.557 34 S HA 0.090 4.560 4.470 0.001 0.000 0.223 34 S C 0.309 174.502 174.600 -0.679 0.000 0.969 34 S CA -0.167 57.865 58.200 -0.280 0.000 0.927 34 S CB 0.051 63.140 63.200 -0.186 0.000 0.806 34 S HN 0.372 nan 8.310 nan 0.000 0.489 35 E N 1.555 121.503 120.200 -0.419 0.000 4.014 35 E HA -0.210 4.140 4.350 0.001 0.000 0.209 35 E C -0.596 175.819 176.600 -0.307 0.000 1.457 35 E CA 0.751 56.924 56.400 -0.378 0.000 2.314 35 E CB -1.050 28.311 29.700 -0.563 0.000 2.109 35 E HN 0.356 nan 8.360 nan 0.000 0.486 36 N N 0.220 118.792 118.700 -0.213 0.000 2.660 36 N HA 0.495 5.236 4.740 0.001 0.000 0.316 36 N C 0.098 175.552 175.510 -0.093 0.000 1.774 36 N CA 0.659 53.652 53.050 -0.095 0.000 0.946 36 N CB 0.886 39.399 38.487 0.043 0.000 1.322 36 N HN 0.464 nan 8.380 nan 0.000 0.492 37 A N -0.116 122.496 122.820 -0.346 0.000 2.167 37 A HA 0.038 4.359 4.320 0.001 0.000 0.214 37 A C 1.810 179.289 177.584 -0.174 0.000 1.151 37 A CA 0.522 52.372 52.037 -0.311 0.000 0.735 37 A CB -0.308 18.503 19.000 -0.315 0.000 0.802 37 A HN 0.376 nan 8.150 nan 0.000 0.467 38 L N -0.572 120.507 121.223 -0.239 0.000 2.187 38 L HA -0.204 4.136 4.340 0.001 0.000 0.213 38 L C 2.196 178.781 176.870 -0.476 0.000 1.100 38 L CA 1.508 56.133 54.840 -0.358 0.000 0.765 38 L CB -0.757 41.002 42.059 -0.499 0.000 0.904 38 L HN 0.440 nan 8.230 nan 0.000 0.437 39 K N -0.055 120.205 120.400 -0.233 0.000 2.211 39 K HA -0.072 4.249 4.320 0.001 0.000 0.203 39 K C 2.037 178.699 176.600 0.104 0.000 1.050 39 K CA 0.887 57.126 56.287 -0.080 0.000 0.945 39 K CB 0.036 32.570 32.500 0.057 0.000 0.732 39 K HN 0.220 nan 8.250 nan 0.000 0.451 40 V N 1.265 121.259 119.914 0.134 0.000 2.591 40 V HA -0.175 3.945 4.120 0.001 0.000 0.249 40 V C 2.136 178.384 176.094 0.257 0.000 1.053 40 V CA 1.357 63.801 62.300 0.240 0.000 1.068 40 V CB -0.422 31.455 31.823 0.089 0.000 0.689 40 V HN 0.280 nan 8.190 nan 0.000 0.462 41 M N -1.359 118.349 119.600 0.179 0.000 2.134 41 M HA -0.047 4.434 4.480 0.001 0.000 0.262 41 M C 2.399 178.884 176.300 0.307 0.000 1.076 41 M CA 1.773 57.204 55.300 0.218 0.000 1.143 41 M CB -0.696 32.021 32.600 0.194 0.000 1.346 41 M HN 0.221 nan 8.290 nan 0.000 0.421 42 Y N 1.043 121.381 120.300 0.065 0.000 2.132 42 Y HA -0.297 4.253 4.550 0.001 0.000 0.280 42 Y C 2.705 178.635 175.900 0.049 0.000 1.193 42 Y CA 1.861 59.990 58.100 0.050 0.000 1.157 42 Y CB -1.169 37.317 38.460 0.043 0.000 0.966 42 Y HN 0.210 nan 8.280 nan 0.000 0.511 43 R N 0.177 120.817 120.500 0.235 0.000 2.081 43 R HA -0.125 4.215 4.340 0.001 0.000 0.235 43 R C 2.171 178.534 176.300 0.105 0.000 1.131 43 R CA 1.280 57.435 56.100 0.092 0.000 0.960 43 R CB -0.613 29.668 30.300 -0.032 0.000 0.856 43 R HN 0.375 nan 8.270 nan 0.000 0.436 44 L N -0.207 121.141 121.223 0.208 0.000 2.023 44 L HA -0.116 4.225 4.340 0.001 0.000 0.205 44 L C 2.012 179.015 176.870 0.223 0.000 1.073 44 L CA 1.870 56.870 54.840 0.268 0.000 0.745 44 L CB -0.602 41.609 42.059 0.254 0.000 0.900 44 L HN 0.346 nan 8.230 nan 0.000 0.435 45 N N -0.214 118.574 118.700 0.147 0.000 2.184 45 N HA -0.239 4.501 4.740 0.001 0.000 0.190 45 N C 1.716 177.240 175.510 0.024 0.000 1.011 45 N CA 1.192 54.281 53.050 0.065 0.000 0.867 45 N CB -0.002 38.483 38.487 -0.003 0.000 0.993 45 N HN 0.297 nan 8.380 nan 0.000 0.433 46 K N 0.303 120.722 120.400 0.030 0.000 2.155 46 K HA 0.029 4.350 4.320 0.001 0.000 0.203 46 K C 1.664 178.254 176.600 -0.017 0.000 1.052 46 K CA 0.807 57.092 56.287 -0.002 0.000 0.948 46 K CB 0.107 32.610 32.500 0.006 0.000 0.728 46 K HN 0.143 nan 8.250 nan 0.000 0.448 47 A N 0.380 123.208 122.820 0.014 0.000 2.238 47 A HA 0.178 4.498 4.320 0.001 0.000 0.208 47 A C 1.076 178.496 177.584 -0.274 0.000 1.177 47 A CA 0.769 52.779 52.037 -0.046 0.000 0.804 47 A CB -0.199 18.880 19.000 0.132 0.000 0.823 47 A HN 0.383 nan 8.150 nan 0.000 0.482 48 G N -2.109 106.565 108.800 -0.210 0.000 2.165 48 G HA2 -0.229 3.731 3.960 0.001 0.000 0.226 48 G HA3 -0.229 3.731 3.960 0.001 0.000 0.226 48 G C -0.253 174.421 174.900 -0.378 0.000 1.035 48 G CA 0.309 45.244 45.100 -0.275 0.000 0.744 48 G HN 0.388 nan 8.290 nan 0.000 0.501 49 Y N -0.794 119.534 120.300 0.048 0.000 2.753 49 Y HA 0.787 5.337 4.550 0.001 0.000 0.324 49 Y C 0.508 176.464 175.900 0.092 0.000 1.147 49 Y CA -1.507 56.636 58.100 0.071 0.000 1.173 49 Y CB 1.183 39.681 38.460 0.063 0.000 1.361 49 Y HN 0.127 nan 8.280 nan 0.000 0.545 50 E N 0.189 120.600 120.200 0.352 0.000 2.212 50 E HA 0.754 5.104 4.350 0.001 0.000 0.268 50 E C -1.563 175.177 176.600 0.233 0.000 0.902 50 E CA -0.690 55.892 56.400 0.303 0.000 0.779 50 E CB 1.541 31.555 29.700 0.523 0.000 1.172 50 E HN 0.611 nan 8.360 nan 0.000 0.409 51 A N 3.983 126.830 122.820 0.044 0.000 2.340 51 A HA 0.582 4.903 4.320 0.001 0.000 0.297 51 A C -1.740 175.744 177.584 -0.166 0.000 1.195 51 A CA -0.583 51.459 52.037 0.009 0.000 0.769 51 A CB 0.218 19.229 19.000 0.018 0.000 1.163 51 A HN 0.573 nan 8.150 nan 0.000 0.472 52 W N 1.477 122.881 121.300 0.174 0.000 2.761 52 W HA 0.620 5.281 4.660 0.001 0.000 0.340 52 W C -0.596 175.991 176.519 0.113 0.000 1.072 52 W CA -0.713 56.762 57.345 0.218 0.000 1.215 52 W CB 1.958 31.674 29.460 0.427 0.000 1.420 52 W HN 0.486 nan 8.180 nan 0.000 0.519 53 L N 4.712 126.141 121.223 0.343 0.000 2.276 53 L HA 0.645 4.986 4.340 0.001 0.000 0.286 53 L C -0.495 176.404 176.870 0.048 0.000 1.024 53 L CA -0.851 54.095 54.840 0.176 0.000 0.826 53 L CB 0.439 42.622 42.059 0.207 0.000 1.211 53 L HN 0.257 nan 8.230 nan 0.000 0.422 54 V N 3.318 123.168 119.914 -0.107 0.000 2.555 54 V HA 1.029 5.150 4.120 0.001 0.000 0.302 54 V C 0.680 176.648 176.094 -0.211 0.000 1.038 54 V CA 0.099 62.215 62.300 -0.306 0.000 0.887 54 V CB 0.525 32.021 31.823 -0.546 0.000 0.991 54 V HN 1.071 nan 8.190 nan 0.000 0.434 55 G N 3.613 112.295 108.800 -0.196 0.000 2.588 55 G HA2 -0.100 3.860 3.960 0.001 0.000 0.273 55 G HA3 -0.100 3.860 3.960 0.001 0.000 0.273 55 G C 0.882 175.676 174.900 -0.175 0.000 1.211 55 G CA 0.409 45.416 45.100 -0.155 0.000 0.958 55 G HN 1.768 nan 8.290 nan 0.000 0.543 56 G N 0.401 109.089 108.800 -0.186 0.000 2.777 56 G HA2 0.123 4.083 3.960 0.001 0.000 0.217 56 G HA3 0.123 4.083 3.960 0.001 0.000 0.217 56 G C 2.103 176.853 174.900 -0.250 0.000 1.295 56 G CA 3.186 48.158 45.100 -0.213 0.000 0.800 56 G HN 2.030 nan 8.290 nan 0.000 0.637 57 G N -0.322 108.272 108.800 -0.344 0.000 2.469 57 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 57 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 57 G C 1.888 176.589 174.900 -0.332 0.000 1.150 57 G CA 1.813 46.629 45.100 -0.473 0.000 0.763 57 G HN 0.860 nan 8.290 nan 0.000 0.561 58 V N 0.825 120.588 119.914 -0.253 0.000 2.490 58 V HA -0.113 4.007 4.120 0.001 0.000 0.250 58 V C 2.570 178.590 176.094 -0.123 0.000 1.061 58 V CA 2.524 64.731 62.300 -0.155 0.000 1.064 58 V CB -0.438 31.343 31.823 -0.070 0.000 0.670 58 V HN 0.484 nan 8.190 nan 0.000 0.461 59 R N -0.083 120.334 120.500 -0.138 0.000 2.082 59 R HA -0.172 4.169 4.340 0.001 0.000 0.228 59 R C 2.182 178.414 176.300 -0.113 0.000 1.140 59 R CA 2.365 58.392 56.100 -0.121 0.000 0.920 59 R CB -0.854 29.350 30.300 -0.159 0.000 0.828 59 R HN 0.588 nan 8.270 nan 0.000 0.430 60 D N 0.926 121.243 120.400 -0.139 0.000 2.157 60 D HA -0.242 4.398 4.640 0.001 0.000 0.191 60 D C 2.075 178.324 176.300 -0.086 0.000 1.004 60 D CA 1.686 55.619 54.000 -0.112 0.000 0.854 60 D CB -0.329 40.389 40.800 -0.136 0.000 0.936 60 D HN 0.346 nan 8.370 nan 0.000 0.446 61 L N 0.324 121.482 121.223 -0.109 0.000 2.042 61 L HA -0.189 4.152 4.340 0.001 0.000 0.210 61 L C 2.713 179.562 176.870 -0.035 0.000 1.076 61 L CA 0.786 55.581 54.840 -0.075 0.000 0.749 61 L CB -0.431 41.560 42.059 -0.112 0.000 0.893 61 L HN 0.056 nan 8.230 nan 0.000 0.432 62 L N -0.742 120.459 121.223 -0.037 0.000 2.093 62 L HA -0.221 4.120 4.340 0.001 0.000 0.208 62 L C 2.472 179.347 176.870 0.008 0.000 1.085 62 L CA 0.974 55.816 54.840 0.003 0.000 0.755 62 L CB -0.377 41.678 42.059 -0.007 0.000 0.904 62 L HN 0.265 nan 8.230 nan 0.000 0.435 63 L N -0.720 120.495 121.223 -0.014 0.000 2.201 63 L HA -0.107 4.233 4.340 0.001 0.000 0.212 63 L C 1.801 178.674 176.870 0.005 0.000 1.105 63 L CA 1.204 56.039 54.840 -0.008 0.000 0.775 63 L CB -0.379 41.666 42.059 -0.023 0.000 0.913 63 L HN 0.555 nan 8.230 nan 0.000 0.440 64 G N -1.117 107.685 108.800 0.003 0.000 2.339 64 G HA2 -0.229 3.732 3.960 0.001 0.000 0.209 64 G HA3 -0.229 3.732 3.960 0.001 0.000 0.209 64 G C 0.372 175.277 174.900 0.008 0.000 1.015 64 G CA -0.251 44.856 45.100 0.012 0.000 0.635 64 G HN 0.255 nan 8.290 nan 0.000 0.499 65 K N 1.045 121.446 120.400 0.001 0.000 2.276 65 K HA 0.412 4.732 4.320 0.001 0.000 0.259 65 K C 0.208 176.803 176.600 -0.007 0.000 1.001 65 K CA 0.026 56.316 56.287 0.005 0.000 0.927 65 K CB 0.548 33.052 32.500 0.006 0.000 0.969 65 K HN 0.131 nan 8.250 nan 0.000 0.490 66 K N 3.264 123.667 120.400 0.006 0.000 2.312 66 K HA 0.148 4.468 4.320 0.001 0.000 0.287 66 K C -2.159 174.422 176.600 -0.033 0.000 1.062 66 K CA -1.703 54.589 56.287 0.008 0.000 0.934 66 K CB 0.514 33.034 32.500 0.034 0.000 1.027 66 K HN 0.423 nan 8.250 nan 0.000 0.478 67 P HA -0.077 nan 4.420 nan 0.000 0.264 67 P C -0.338 176.866 177.300 -0.160 0.000 1.179 67 P CA 0.282 63.215 63.100 -0.277 0.000 0.763 67 P CB 0.789 32.083 31.700 -0.677 0.000 0.806 68 K N 0.386 120.680 120.400 -0.177 0.000 2.370 68 K HA 0.120 4.441 4.320 0.001 0.000 0.194 68 K C 0.127 176.687 176.600 -0.066 0.000 1.070 68 K CA 0.189 56.435 56.287 -0.068 0.000 0.998 68 K CB 0.446 32.923 32.500 -0.038 0.000 0.911 68 K HN 0.473 nan 8.250 nan 0.000 0.533 69 D N -1.048 119.238 120.400 -0.189 0.000 2.493 69 D HA 0.405 5.046 4.640 0.001 0.000 0.239 69 D C -1.430 174.665 176.300 -0.341 0.000 1.049 69 D CA -0.481 53.441 54.000 -0.130 0.000 1.008 69 D CB 1.340 42.079 40.800 -0.102 0.000 1.398 69 D HN -0.212 nan 8.370 nan 0.000 0.513 70 F N 1.102 120.997 119.950 -0.092 0.000 2.745 70 F HA 0.278 4.805 4.527 0.001 0.000 0.343 70 F C -0.462 175.270 175.800 -0.114 0.000 1.196 70 F CA -0.764 57.172 58.000 -0.106 0.000 1.021 70 F CB 1.489 40.413 39.000 -0.125 0.000 1.297 70 F HN -0.052 nan 8.300 nan 0.000 0.486 71 D N 3.249 123.654 120.400 0.008 0.000 2.269 71 D HA 0.698 5.339 4.640 0.001 0.000 0.244 71 D C -0.671 175.608 176.300 -0.035 0.000 0.992 71 D CA -0.433 53.543 54.000 -0.040 0.000 0.894 71 D CB 3.067 43.825 40.800 -0.071 0.000 1.248 71 D HN 0.317 nan 8.370 nan 0.000 0.468 72 V N -1.917 117.958 119.914 -0.064 0.000 3.141 72 V HA 0.879 4.999 4.120 0.001 0.000 0.312 72 V C -0.377 175.668 176.094 -0.082 0.000 1.157 72 V CA -0.751 61.526 62.300 -0.037 0.000 1.041 72 V CB 1.743 33.553 31.823 -0.021 0.000 1.071 72 V HN 0.770 nan 8.190 nan 0.000 0.441 73 T N -1.168 113.361 114.554 -0.042 0.000 2.903 73 T HA 0.807 5.158 4.350 0.001 0.000 0.299 73 T C -0.481 173.977 174.700 -0.403 0.000 1.093 73 T CA -0.452 61.520 62.100 -0.213 0.000 1.002 73 T CB 1.755 70.606 68.868 -0.029 0.000 1.127 73 T HN 1.360 nan 8.240 nan 0.000 0.488 74 T N 0.588 114.634 114.554 -0.846 0.000 2.932 74 T HA 0.343 4.694 4.350 0.001 0.000 0.318 74 T C 0.166 174.449 174.700 -0.695 0.000 1.265 74 T CA -0.692 61.018 62.100 -0.649 0.000 1.036 74 T CB 1.130 69.820 68.868 -0.297 0.000 1.209 74 T HN 0.727 nan 8.240 nan 0.000 0.484 75 N N 1.931 120.551 118.700 -0.133 0.000 2.575 75 N HA 0.120 4.860 4.740 0.001 0.000 0.192 75 N C 0.445 175.964 175.510 0.015 0.000 1.200 75 N CA -0.101 53.052 53.050 0.172 0.000 0.897 75 N CB -0.195 38.530 38.487 0.397 0.000 0.990 75 N HN 0.611 nan 8.380 nan 0.000 0.449 76 A N 1.218 123.906 122.820 -0.220 0.000 2.309 76 A HA 0.379 4.700 4.320 0.001 0.000 0.290 76 A C 0.823 178.153 177.584 -0.422 0.000 1.206 76 A CA -0.469 51.293 52.037 -0.459 0.000 0.850 76 A CB -0.015 18.345 19.000 -1.068 0.000 1.118 76 A HN 0.416 nan 8.150 nan 0.000 0.523 77 T N 1.332 115.669 114.554 -0.361 0.000 2.855 77 T HA 0.165 4.516 4.350 0.001 0.000 0.322 77 T C -1.636 172.792 174.700 -0.454 0.000 1.088 77 T CA -0.448 61.341 62.100 -0.519 0.000 1.104 77 T CB 0.250 68.913 68.868 -0.343 0.000 0.996 77 T HN 0.356 nan 8.240 nan 0.000 0.549 78 P HA -0.021 nan 4.420 nan 0.000 0.220 78 P C 1.338 178.533 177.300 -0.176 0.000 1.148 78 P CA 0.776 63.680 63.100 -0.327 0.000 0.803 78 P CB 0.059 31.565 31.700 -0.322 0.000 0.782 79 E N -0.214 119.908 120.200 -0.130 0.000 2.285 79 E HA -0.150 4.200 4.350 0.001 0.000 0.194 79 E C 1.741 178.318 176.600 -0.038 0.000 0.997 79 E CA 0.632 57.004 56.400 -0.046 0.000 0.845 79 E CB -0.008 29.690 29.700 -0.004 0.000 0.782 79 E HN 0.307 nan 8.360 nan 0.000 0.491 80 Q N -0.186 119.564 119.800 -0.083 0.000 2.137 80 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 80 Q C 2.190 178.155 176.000 -0.058 0.000 0.960 80 Q CA 1.051 56.822 55.803 -0.052 0.000 0.847 80 Q CB 0.364 29.048 28.738 -0.090 0.000 0.915 80 Q HN 0.159 nan 8.270 nan 0.000 0.448 81 V N 1.156 120.998 119.914 -0.119 0.000 2.809 81 V HA -0.223 3.897 4.120 0.001 0.000 0.256 81 V C 2.261 178.429 176.094 0.124 0.000 1.080 81 V CA 1.691 63.981 62.300 -0.016 0.000 1.102 81 V CB -0.582 31.131 31.823 -0.183 0.000 0.705 81 V HN 0.325 nan 8.190 nan 0.000 0.475 82 R N 0.800 121.324 120.500 0.041 0.000 2.066 82 R HA -0.155 4.186 4.340 0.001 0.000 0.232 82 R C 2.301 178.665 176.300 0.106 0.000 1.131 82 R CA 1.652 57.793 56.100 0.069 0.000 0.955 82 R CB -0.210 30.107 30.300 0.029 0.000 0.851 82 R HN 0.416 nan 8.270 nan 0.000 0.432 83 K N 0.434 120.882 120.400 0.079 0.000 2.002 83 K HA -0.132 4.188 4.320 0.001 0.000 0.209 83 K C 1.941 178.573 176.600 0.054 0.000 1.048 83 K CA 1.185 57.510 56.287 0.064 0.000 0.930 83 K CB -0.311 32.222 32.500 0.054 0.000 0.714 83 K HN 0.140 nan 8.250 nan 0.000 0.438 84 L N 0.287 121.549 121.223 0.066 0.000 2.633 84 L HA -0.035 4.305 4.340 0.001 0.000 0.235 84 L C 0.471 177.120 176.870 -0.369 0.000 1.163 84 L CA 1.553 56.340 54.840 -0.089 0.000 0.859 84 L CB -0.136 41.902 42.059 -0.036 0.000 0.973 84 L HN 0.075 nan 8.230 nan 0.000 0.451 85 F N -2.795 117.159 119.950 0.008 0.000 2.899 85 F HA 0.293 4.821 4.527 0.001 0.000 0.337 85 F C 1.950 177.758 175.800 0.012 0.000 1.129 85 F CA -0.355 57.651 58.000 0.011 0.000 1.128 85 F CB -0.101 38.900 39.000 0.001 0.000 1.154 85 F HN -0.186 nan 8.300 nan 0.000 0.531 86 R N 0.973 121.552 120.500 0.132 0.000 2.170 86 R HA -0.162 4.178 4.340 0.001 0.000 0.242 86 R C 1.250 177.592 176.300 0.070 0.000 1.145 86 R CA 1.955 58.108 56.100 0.089 0.000 0.984 86 R CB -0.325 30.009 30.300 0.057 0.000 0.869 86 R HN 0.407 nan 8.270 nan 0.000 0.455 87 N N -1.208 117.523 118.700 0.052 0.000 2.457 87 N HA -0.037 4.703 4.740 0.001 0.000 0.180 87 N C 0.081 175.625 175.510 0.057 0.000 1.050 87 N CA 0.006 53.077 53.050 0.035 0.000 0.906 87 N CB 0.221 38.710 38.487 0.003 0.000 0.968 87 N HN 0.126 nan 8.380 nan 0.000 0.445 88 C N 0.560 119.926 119.300 0.110 0.000 2.396 88 C HA 0.261 4.721 4.460 0.001 0.000 0.359 88 C C 1.071 176.131 174.990 0.116 0.000 1.307 88 C CA -0.877 58.225 59.018 0.141 0.000 2.392 88 C CB 0.717 28.622 27.740 0.274 0.000 2.245 88 C HN 0.370 nan 8.230 nan 0.000 0.615 89 R N 1.667 122.232 120.500 0.108 0.000 2.608 89 R HA 0.349 4.690 4.340 0.001 0.000 0.277 89 R C -1.231 175.120 176.300 0.086 0.000 1.341 89 R CA -0.046 56.105 56.100 0.084 0.000 1.199 89 R CB -0.512 29.832 30.300 0.073 0.000 1.156 89 R HN 0.630 nan 8.270 nan 0.000 0.558 90 L N 5.054 126.322 121.223 0.074 0.000 2.261 90 L HA 0.283 4.624 4.340 0.001 0.000 0.289 90 L C -0.261 176.641 176.870 0.053 0.000 1.059 90 L CA -0.897 53.977 54.840 0.057 0.000 0.816 90 L CB 1.687 43.774 42.059 0.046 0.000 1.191 90 L HN 0.276 nan 8.230 nan 0.000 0.431 91 V N 3.679 123.630 119.914 0.061 0.000 2.356 91 V HA 0.434 4.554 4.120 0.001 0.000 0.258 91 V C 0.880 176.985 176.094 0.018 0.000 1.065 91 V CA -0.151 62.169 62.300 0.034 0.000 0.935 91 V CB 0.126 31.956 31.823 0.010 0.000 1.061 91 V HN 1.032 nan 8.190 nan 0.000 0.484 92 G N 5.716 114.526 108.800 0.018 0.000 2.825 92 G HA2 -0.171 3.790 3.960 0.001 0.000 0.686 92 G HA3 -0.171 3.790 3.960 0.001 0.000 0.686 92 G C 0.448 175.385 174.900 0.062 0.000 1.362 92 G CA -0.050 45.056 45.100 0.011 0.000 0.975 92 G HN 0.869 nan 8.290 nan 0.000 0.594 93 R N 2.121 122.660 120.500 0.065 0.000 0.820 93 R HA 0.536 4.877 4.340 0.001 0.000 0.062 93 R C 1.108 177.487 176.300 0.133 0.000 0.487 93 R CA 1.472 57.628 56.100 0.095 0.000 2.109 93 R CB -0.762 29.592 30.300 0.089 0.000 0.493 93 R HN 1.884 nan 8.270 nan 0.000 0.791 94 R N -2.266 118.312 120.500 0.130 0.000 4.274 94 R HA -0.068 4.272 4.340 0.001 0.000 0.188 94 R C -1.559 174.864 176.300 0.205 0.000 0.275 94 R CA 0.592 56.785 56.100 0.155 0.000 0.729 94 R CB -1.523 28.878 30.300 0.168 0.000 1.198 94 R HN 0.577 nan 8.270 nan 0.000 0.452 95 F N 3.072 123.064 119.950 0.071 0.000 2.480 95 F HA 0.645 5.172 4.527 0.001 0.000 0.329 95 F C 1.031 176.887 175.800 0.093 0.000 1.091 95 F CA 0.559 58.608 58.000 0.082 0.000 0.972 95 F CB 0.992 40.037 39.000 0.075 0.000 1.150 95 F HN 0.908 nan 8.300 nan 0.000 0.467 96 R N 2.422 122.425 120.500 -0.828 0.000 3.815 96 R HA -0.324 4.016 4.340 0.001 0.000 0.470 96 R C -0.585 175.563 176.300 -0.254 0.000 0.241 96 R CA 0.244 56.034 56.100 -0.516 0.000 1.481 96 R CB -1.812 28.288 30.300 -0.332 0.000 0.988 96 R HN 1.214 nan 8.270 nan 0.000 0.570 97 L N 0.312 121.411 121.223 -0.207 0.000 3.362 97 L HA -0.070 4.271 4.340 0.001 0.000 0.551 97 L C -0.164 176.551 176.870 -0.259 0.000 1.003 97 L CA 1.592 56.300 54.840 -0.221 0.000 1.186 97 L CB -0.931 41.052 42.059 -0.128 0.000 1.013 97 L HN 0.915 nan 8.230 nan 0.000 0.600 98 A N 5.824 128.443 122.820 -0.336 0.000 2.324 98 A HA 0.710 5.031 4.320 0.001 0.000 0.330 98 A C -0.405 176.929 177.584 -0.417 0.000 1.165 98 A CA -0.522 51.342 52.037 -0.288 0.000 0.813 98 A CB 0.645 19.483 19.000 -0.270 0.000 1.197 98 A HN 0.686 nan 8.150 nan 0.000 0.484 99 H N 1.775 120.769 119.070 -0.127 0.000 2.595 99 H HA 0.365 4.922 4.556 0.001 0.000 0.313 99 H C -0.896 174.369 175.328 -0.105 0.000 1.023 99 H CA -0.292 55.692 56.048 -0.107 0.000 1.218 99 H CB 1.447 31.173 29.762 -0.061 0.000 1.403 99 H HN 0.362 nan 8.280 nan 0.000 0.477 100 V N 4.875 124.755 119.914 -0.057 0.000 2.567 100 V HA 0.206 4.326 4.120 0.001 0.000 0.289 100 V C 0.291 176.412 176.094 0.045 0.000 1.049 100 V CA -0.415 61.868 62.300 -0.029 0.000 0.969 100 V CB 1.857 33.619 31.823 -0.102 0.000 0.995 100 V HN 0.691 nan 8.190 nan 0.000 0.471 101 M N 4.322 123.999 119.600 0.128 0.000 2.253 101 M HA 0.423 4.903 4.480 0.001 0.000 0.314 101 M C -0.568 175.940 176.300 0.346 0.000 1.019 101 M CA -0.212 55.188 55.300 0.166 0.000 0.932 101 M CB 1.341 34.005 32.600 0.107 0.000 1.606 101 M HN 0.670 nan 8.290 nan 0.000 0.430 102 F N 2.032 121.984 119.950 0.004 0.000 2.437 102 F HA 0.397 4.925 4.527 0.001 0.000 0.288 102 F C 1.493 177.292 175.800 -0.002 0.000 1.085 102 F CA 0.498 58.497 58.000 -0.003 0.000 1.430 102 F CB 0.901 39.891 39.000 -0.017 0.000 1.120 102 F HN 0.787 nan 8.300 nan 0.000 0.556 103 G N -0.158 108.767 108.800 0.209 0.000 2.292 103 G HA2 -0.100 3.861 3.960 0.001 0.000 0.194 103 G HA3 -0.100 3.861 3.960 0.001 0.000 0.194 103 G C -2.280 172.674 174.900 0.091 0.000 1.329 103 G CA -0.701 44.466 45.100 0.112 0.000 1.100 103 G HN -0.233 nan 8.290 nan 0.000 0.470 104 P HA 0.026 nan 4.420 nan 0.000 0.233 104 P C 0.074 177.405 177.300 0.052 0.000 1.157 104 P CA 1.536 64.667 63.100 0.052 0.000 0.764 104 P CB 0.016 31.742 31.700 0.043 0.000 0.798 105 E N 0.562 120.804 120.200 0.070 0.000 2.244 105 E HA 0.326 4.677 4.350 0.001 0.000 0.260 105 E C -0.528 176.030 176.600 -0.071 0.000 0.884 105 E CA -0.823 55.567 56.400 -0.017 0.000 0.777 105 E CB 0.862 30.518 29.700 -0.073 0.000 1.197 105 E HN 0.046 nan 8.360 nan 0.000 0.416 106 I N 1.500 122.028 120.570 -0.070 0.000 2.433 106 I HA 0.556 4.726 4.170 0.001 0.000 0.292 106 I C -0.901 175.151 176.117 -0.108 0.000 1.001 106 I CA -1.162 60.097 61.300 -0.068 0.000 1.119 106 I CB 1.317 39.328 38.000 0.017 0.000 1.289 106 I HN 0.309 nan 8.210 nan 0.000 0.438 107 I N 4.499 124.971 120.570 -0.164 0.000 2.378 107 I HA 0.327 4.498 4.170 0.001 0.000 0.291 107 I C -0.114 175.902 176.117 -0.167 0.000 0.992 107 I CA -0.308 60.882 61.300 -0.184 0.000 1.154 107 I CB 1.689 39.511 38.000 -0.297 0.000 1.315 107 I HN 0.633 nan 8.210 nan 0.000 0.448 108 E N 5.015 125.118 120.200 -0.162 0.000 2.130 108 E HA 0.405 4.755 4.350 0.001 0.000 0.284 108 E C -1.097 175.347 176.600 -0.261 0.000 1.018 108 E CA -0.356 55.883 56.400 -0.268 0.000 0.817 108 E CB 1.354 30.922 29.700 -0.219 0.000 1.078 108 E HN 0.260 nan 8.360 nan 0.000 0.396 109 V N 3.435 123.150 119.914 -0.332 0.000 2.313 109 V HA 0.480 4.600 4.120 0.001 0.000 0.278 109 V C -0.150 175.760 176.094 -0.306 0.000 1.017 109 V CA -0.488 61.629 62.300 -0.306 0.000 0.823 109 V CB 1.050 32.646 31.823 -0.378 0.000 1.010 109 V HN 0.711 nan 8.190 nan 0.000 0.443 110 A N 3.809 126.476 122.820 -0.254 0.000 2.337 110 A HA 0.826 5.146 4.320 0.001 0.000 0.329 110 A C 0.236 177.663 177.584 -0.261 0.000 1.146 110 A CA -0.499 51.402 52.037 -0.226 0.000 0.800 110 A CB 1.083 19.995 19.000 -0.146 0.000 1.220 110 A HN 0.635 nan 8.150 nan 0.000 0.472 111 T N 1.910 116.323 114.554 -0.235 0.000 2.889 111 T HA 0.430 4.780 4.350 0.001 0.000 0.291 111 T C -0.013 174.677 174.700 -0.016 0.000 0.995 111 T CA 0.155 62.105 62.100 -0.250 0.000 1.092 111 T CB 0.076 68.746 68.868 -0.331 0.000 0.954 111 T HN 0.340 nan 8.240 nan 0.000 0.506 112 F N 1.972 121.985 119.950 0.106 0.000 2.563 112 F HA 0.253 4.781 4.527 0.001 0.000 0.363 112 F C 1.373 177.294 175.800 0.202 0.000 1.123 112 F CA -0.465 57.623 58.000 0.146 0.000 1.307 112 F CB 0.587 39.666 39.000 0.133 0.000 1.115 112 F HN 0.355 nan 8.300 nan 0.000 0.592 113 R N 1.091 121.804 120.500 0.355 0.000 2.797 113 R HA 0.731 5.072 4.340 0.001 0.000 0.251 113 R C 0.151 176.531 176.300 0.133 0.000 1.107 113 R CA -0.766 55.462 56.100 0.213 0.000 1.084 113 R CB 0.778 31.161 30.300 0.138 0.000 1.205 113 R HN 0.706 nan 8.270 nan 0.000 0.515 139 I N -0.583 119.926 120.570 -0.102 0.000 2.385 139 I HA 0.255 4.425 4.170 0.001 0.000 0.244 139 I C 0.057 175.995 176.117 -0.299 0.000 1.089 139 I CA 0.922 62.058 61.300 -0.272 0.000 1.410 139 I CB -1.125 36.575 38.000 -0.500 0.000 1.117 139 I HN -0.209 nan 8.210 nan 0.000 0.429 140 F N 2.086 122.096 119.950 0.101 0.000 2.404 140 F HA 0.714 5.242 4.527 0.001 0.000 0.354 140 F C 0.844 176.707 175.800 0.104 0.000 1.122 140 F CA -0.597 57.463 58.000 0.100 0.000 1.080 140 F CB 1.255 40.304 39.000 0.081 0.000 1.131 140 F HN 0.020 nan 8.300 nan 0.000 0.471 141 G N 0.694 109.671 108.800 0.294 0.000 3.247 141 G HA2 0.474 4.434 3.960 0.001 0.000 0.226 141 G HA3 0.474 4.434 3.960 0.001 0.000 0.226 141 G C -0.807 174.193 174.900 0.168 0.000 1.220 141 G CA -0.574 44.633 45.100 0.179 0.000 0.875 141 G HN 0.580 nan 8.290 nan 0.000 0.606 142 S N -1.352 114.352 115.700 0.008 0.000 2.681 142 S HA 0.267 4.738 4.470 0.001 0.000 0.270 142 S C 1.676 175.994 174.600 -0.470 0.000 1.209 142 S CA -0.163 57.955 58.200 -0.138 0.000 0.988 142 S CB 0.869 63.979 63.200 -0.149 0.000 1.006 142 S HN 0.628 nan 8.310 nan 0.000 0.558 143 I N 1.016 121.134 120.570 -0.754 0.000 2.179 143 I HA -0.123 4.047 4.170 0.001 0.000 0.242 143 I C 2.349 178.132 176.117 -0.557 0.000 1.088 143 I CA 2.014 62.657 61.300 -1.095 0.000 1.357 143 I CB -0.414 37.028 38.000 -0.930 0.000 1.051 143 I HN 0.961 nan 8.210 nan 0.000 0.409 144 E N 0.812 120.749 120.200 -0.439 0.000 2.058 144 E HA -0.281 4.070 4.350 0.001 0.000 0.194 144 E C 2.022 178.381 176.600 -0.401 0.000 0.997 144 E CA 1.766 57.731 56.400 -0.726 0.000 0.801 144 E CB -0.072 28.972 29.700 -1.094 0.000 0.746 144 E HN 0.589 nan 8.360 nan 0.000 0.450 145 E N 0.423 120.446 120.200 -0.295 0.000 2.033 145 E HA -0.265 4.086 4.350 0.001 0.000 0.199 145 E C 1.974 178.521 176.600 -0.088 0.000 1.011 145 E CA 1.625 57.929 56.400 -0.160 0.000 0.815 145 E CB -0.311 29.333 29.700 -0.094 0.000 0.755 145 E HN 0.311 nan 8.360 nan 0.000 0.451 146 D N 0.264 120.622 120.400 -0.069 0.000 2.190 146 D HA -0.150 4.491 4.640 0.001 0.000 0.200 146 D C 1.868 178.235 176.300 0.110 0.000 0.992 146 D CA 1.442 55.494 54.000 0.087 0.000 0.854 146 D CB -0.034 40.910 40.800 0.241 0.000 0.936 146 D HN 0.211 nan 8.370 nan 0.000 0.462 147 A N -0.327 122.505 122.820 0.020 0.000 1.972 147 A HA -0.191 4.129 4.320 0.001 0.000 0.219 147 A C 2.128 179.746 177.584 0.056 0.000 1.169 147 A CA 1.401 53.482 52.037 0.074 0.000 0.635 147 A CB -0.507 18.490 19.000 -0.006 0.000 0.810 147 A HN 0.211 nan 8.150 nan 0.000 0.446 148 Q N -0.616 119.181 119.800 -0.005 0.000 2.311 148 Q HA 0.056 4.397 4.340 0.001 0.000 0.203 148 Q C 1.877 177.875 176.000 -0.004 0.000 0.954 148 Q CA 0.785 56.575 55.803 -0.021 0.000 0.885 148 Q CB 0.067 28.769 28.738 -0.059 0.000 0.963 148 Q HN 0.651 nan 8.270 nan 0.000 0.471 149 R N -0.377 120.137 120.500 0.024 0.000 2.317 149 R HA 0.178 4.518 4.340 0.001 0.000 0.208 149 R C 0.193 176.522 176.300 0.049 0.000 0.914 149 R CA -0.003 56.114 56.100 0.029 0.000 1.060 149 R CB 0.395 30.721 30.300 0.043 0.000 1.015 149 R HN 0.043 nan 8.270 nan 0.000 0.498 150 R N 1.324 121.867 120.500 0.071 0.000 2.490 150 R HA 0.038 4.378 4.340 0.001 0.000 0.278 150 R C 0.129 176.468 176.300 0.065 0.000 1.069 150 R CA -0.388 55.768 56.100 0.094 0.000 1.080 150 R CB 0.818 31.198 30.300 0.133 0.000 1.030 150 R HN -0.028 nan 8.270 nan 0.000 0.491 151 D N 2.067 122.531 120.400 0.107 0.000 2.036 151 D HA -0.076 4.565 4.640 0.001 0.000 0.236 151 D C 0.468 176.744 176.300 -0.039 0.000 0.976 151 D CA 1.382 55.404 54.000 0.036 0.000 0.918 151 D CB -0.280 40.680 40.800 0.266 0.000 1.094 151 D HN 0.283 nan 8.370 nan 0.000 0.459 152 F N 0.447 120.439 119.950 0.070 0.000 2.370 152 F HA 0.162 4.689 4.527 0.001 0.000 0.319 152 F C 2.217 178.022 175.800 0.009 0.000 1.129 152 F CA -0.583 57.444 58.000 0.044 0.000 1.109 152 F CB 0.463 39.502 39.000 0.064 0.000 1.262 152 F HN -0.020 nan 8.300 nan 0.000 0.534 153 T N -0.380 114.294 114.554 0.200 0.000 2.595 153 T HA -0.221 4.130 4.350 0.001 0.000 0.264 153 T C 1.899 176.643 174.700 0.073 0.000 1.058 153 T CA 1.704 63.868 62.100 0.106 0.000 1.166 153 T CB -0.662 68.256 68.868 0.083 0.000 0.863 153 T HN 0.608 nan 8.240 nan 0.000 0.415 154 I N 1.196 121.789 120.570 0.038 0.000 2.264 154 I HA -0.139 4.031 4.170 0.001 0.000 0.248 154 I C 1.461 177.543 176.117 -0.058 0.000 1.111 154 I CA 1.907 63.193 61.300 -0.024 0.000 1.382 154 I CB -1.425 36.532 38.000 -0.072 0.000 1.060 154 I HN 0.302 nan 8.210 nan 0.000 0.418 155 N N 0.880 119.529 118.700 -0.084 0.000 2.551 155 N HA -0.022 4.718 4.740 0.001 0.000 0.199 155 N C 0.464 175.968 175.510 -0.010 0.000 1.277 155 N CA 0.080 53.062 53.050 -0.114 0.000 0.870 155 N CB 0.083 38.462 38.487 -0.180 0.000 1.028 155 N HN 0.240 nan 8.380 nan 0.000 0.452 156 S N 0.666 116.398 115.700 0.054 0.000 2.794 156 S HA 0.312 4.782 4.470 0.001 0.000 0.244 156 S C -0.440 174.318 174.600 0.264 0.000 1.045 156 S CA -0.435 57.863 58.200 0.163 0.000 1.114 156 S CB 0.122 63.435 63.200 0.188 0.000 1.085 156 S HN 0.143 nan 8.310 nan 0.000 0.488 157 L N 1.867 123.184 121.223 0.156 0.000 2.334 157 L HA 0.625 4.966 4.340 0.001 0.000 0.275 157 L C -1.117 175.914 176.870 0.268 0.000 1.036 157 L CA -0.840 54.132 54.840 0.220 0.000 0.807 157 L CB 1.083 43.191 42.059 0.081 0.000 1.231 157 L HN 0.240 nan 8.230 nan 0.000 0.438 158 Y N 1.075 121.409 120.300 0.057 0.000 2.409 158 Y HA 0.420 4.971 4.550 0.001 0.000 0.343 158 Y C -0.724 175.461 175.900 0.474 0.000 0.973 158 Y CA -0.895 57.342 58.100 0.228 0.000 1.064 158 Y CB 1.639 40.111 38.460 0.020 0.000 1.207 158 Y HN 0.295 nan 8.280 nan 0.000 0.452 159 Y N 1.228 121.838 120.300 0.515 0.000 2.409 159 Y HA 0.577 5.127 4.550 0.001 0.000 0.343 159 Y C -0.478 175.460 175.900 0.063 0.000 0.973 159 Y CA -0.672 57.608 58.100 0.300 0.000 1.064 159 Y CB 1.872 40.383 38.460 0.085 0.000 1.207 159 Y HN 0.520 nan 8.280 nan 0.000 0.452 160 S N 5.435 120.655 115.700 -0.800 0.000 2.566 160 S HA 0.279 4.749 4.470 0.001 0.000 0.324 160 S C 0.763 174.939 174.600 -0.708 0.000 1.081 160 S CA -0.367 57.219 58.200 -1.024 0.000 1.105 160 S CB 0.350 62.635 63.200 -1.524 0.000 0.981 160 S HN 0.850 nan 8.310 nan 0.000 0.464 161 V N 4.068 123.819 119.914 -0.272 0.000 2.568 161 V HA -0.025 4.095 4.120 0.001 0.000 0.253 161 V C 2.312 178.394 176.094 -0.019 0.000 1.072 161 V CA 2.033 64.286 62.300 -0.078 0.000 1.084 161 V CB -1.579 30.337 31.823 0.156 0.000 0.676 161 V HN 0.841 nan 8.190 nan 0.000 0.469 162 A N 1.517 124.269 122.820 -0.114 0.000 1.969 162 A HA -0.128 4.193 4.320 0.001 0.000 0.218 162 A C 1.865 179.482 177.584 0.055 0.000 1.169 162 A CA 1.650 53.658 52.037 -0.049 0.000 0.635 162 A CB -0.436 18.480 19.000 -0.140 0.000 0.810 162 A HN 0.859 nan 8.150 nan 0.000 0.445 163 D N -4.037 116.392 120.400 0.048 0.000 2.538 163 D HA 0.156 4.797 4.640 0.001 0.000 0.241 163 D C -0.336 176.128 176.300 0.273 0.000 1.297 163 D CA -0.330 53.732 54.000 0.104 0.000 0.804 163 D CB -0.114 40.687 40.800 0.001 0.000 1.122 163 D HN 0.145 nan 8.370 nan 0.000 0.519 164 F N 1.847 121.629 119.950 -0.281 0.000 3.084 164 F HA -0.216 4.311 4.527 0.001 0.000 0.286 164 F C 0.605 176.371 175.800 -0.058 0.000 0.855 164 F CA 0.842 58.730 58.000 -0.187 0.000 1.091 164 F CB -2.834 36.185 39.000 0.032 0.000 1.177 164 F HN 0.139 nan 8.300 nan 0.000 0.542 165 T N -2.604 111.934 114.554 -0.027 0.000 2.888 165 T HA 0.767 5.118 4.350 0.001 0.000 0.284 165 T C -0.441 174.301 174.700 0.071 0.000 1.017 165 T CA -0.565 61.609 62.100 0.122 0.000 1.022 165 T CB 2.475 71.433 68.868 0.149 0.000 1.013 165 T HN 0.263 nan 8.240 nan 0.000 0.465 166 V N 3.489 123.478 119.914 0.125 0.000 2.513 166 V HA 0.645 4.765 4.120 0.001 0.000 0.299 166 V C -0.564 175.576 176.094 0.076 0.000 1.035 166 V CA -0.995 61.385 62.300 0.132 0.000 0.889 166 V CB 1.424 33.236 31.823 -0.017 0.000 0.988 166 V HN 0.926 nan 8.190 nan 0.000 0.440 167 R N 4.019 124.520 120.500 0.002 0.000 2.294 167 R HA 0.395 4.735 4.340 0.001 0.000 0.319 167 R C -1.238 174.843 176.300 -0.366 0.000 0.984 167 R CA -0.502 55.394 56.100 -0.339 0.000 0.861 167 R CB 1.433 31.260 30.300 -0.788 0.000 1.104 167 R HN 0.713 nan 8.270 nan 0.000 0.451 168 D N 2.743 122.935 120.400 -0.346 0.000 2.456 168 D HA 0.121 4.762 4.640 0.001 0.000 0.287 168 D C -0.123 176.082 176.300 -0.159 0.000 1.186 168 D CA -0.422 53.465 54.000 -0.187 0.000 0.916 168 D CB 0.226 40.983 40.800 -0.072 0.000 1.029 168 D HN 0.351 nan 8.370 nan 0.000 0.498 169 Y N 0.625 120.831 120.300 -0.156 0.000 2.578 169 Y HA 0.150 4.700 4.550 0.001 0.000 0.297 169 Y C 0.778 176.620 175.900 -0.097 0.000 1.176 169 Y CA 0.057 58.063 58.100 -0.156 0.000 1.315 169 Y CB 0.064 38.382 38.460 -0.238 0.000 1.031 169 Y HN 0.101 nan 8.280 nan 0.000 0.524 170 V N -2.638 117.315 119.914 0.065 0.000 3.105 170 V HA 0.501 4.622 4.120 0.001 0.000 0.311 170 V C 1.462 177.574 176.094 0.030 0.000 1.282 170 V CA -0.350 61.976 62.300 0.043 0.000 1.065 170 V CB 0.956 32.808 31.823 0.048 0.000 1.136 170 V HN 0.100 nan 8.190 nan 0.000 0.469 171 G N -0.478 108.339 108.800 0.029 0.000 2.459 171 G HA2 0.105 4.065 3.960 0.001 0.000 0.217 171 G HA3 0.105 4.065 3.960 0.001 0.000 0.217 171 G C 1.284 176.201 174.900 0.028 0.000 1.183 171 G CA 1.636 46.753 45.100 0.028 0.000 0.776 171 G HN 1.624 nan 8.290 nan 0.000 0.552 172 G N 0.981 109.801 108.800 0.034 0.000 2.690 172 G HA2 -0.503 3.458 3.960 0.001 0.000 0.362 172 G HA3 -0.503 3.458 3.960 0.001 0.000 0.362 172 G C 1.586 176.500 174.900 0.022 0.000 1.132 172 G CA 1.612 46.729 45.100 0.029 0.000 0.922 172 G HN 0.293 nan 8.290 nan 0.000 0.595 173 M N 0.537 120.149 119.600 0.019 0.000 2.190 173 M HA -0.217 4.264 4.480 0.001 0.000 0.252 173 M C 2.364 178.678 176.300 0.024 0.000 1.076 173 M CA 2.933 58.245 55.300 0.021 0.000 1.079 173 M CB -1.155 31.460 32.600 0.025 0.000 1.303 173 M HN 0.678 nan 8.290 nan 0.000 0.412 174 K N -0.061 120.354 120.400 0.025 0.000 2.007 174 K HA -0.161 4.159 4.320 0.001 0.000 0.206 174 K C 1.427 178.042 176.600 0.026 0.000 1.047 174 K CA 1.878 58.180 56.287 0.026 0.000 0.937 174 K CB -0.074 32.441 32.500 0.026 0.000 0.718 174 K HN 0.164 nan 8.250 nan 0.000 0.438 175 D N 1.022 121.439 120.400 0.029 0.000 2.133 175 D HA -0.228 4.412 4.640 0.001 0.000 0.192 175 D C 1.771 178.085 176.300 0.024 0.000 1.001 175 D CA 1.062 55.082 54.000 0.034 0.000 0.844 175 D CB -0.334 40.492 40.800 0.044 0.000 0.944 175 D HN 0.142 nan 8.370 nan 0.000 0.447 176 L N 0.802 122.034 121.223 0.015 0.000 2.046 176 L HA -0.134 4.207 4.340 0.001 0.000 0.208 176 L C 1.993 178.868 176.870 0.008 0.000 1.077 176 L CA 1.782 56.623 54.840 0.002 0.000 0.747 176 L CB -0.564 41.492 42.059 -0.004 0.000 0.896 176 L HN -0.048 nan 8.230 nan 0.000 0.432 177 K N -0.817 119.593 120.400 0.017 0.000 2.025 177 K HA -0.167 4.154 4.320 0.001 0.000 0.207 177 K C 1.483 178.095 176.600 0.020 0.000 1.049 177 K CA 1.763 58.062 56.287 0.020 0.000 0.933 177 K CB -0.106 32.409 32.500 0.025 0.000 0.714 177 K HN 0.296 nan 8.250 nan 0.000 0.438 178 D N -0.413 120.000 120.400 0.023 0.000 2.269 178 D HA 0.024 4.664 4.640 0.001 0.000 0.208 178 D C 0.563 176.878 176.300 0.025 0.000 0.963 178 D CA 1.205 55.220 54.000 0.025 0.000 0.864 178 D CB 0.140 40.957 40.800 0.028 0.000 0.936 178 D HN 0.519 nan 8.370 nan 0.000 0.505 179 G N 0.092 108.905 108.800 0.022 0.000 2.452 179 G HA2 -0.150 3.811 3.960 0.001 0.000 0.275 179 G HA3 -0.150 3.811 3.960 0.001 0.000 0.275 179 G C -0.375 174.543 174.900 0.030 0.000 1.131 179 G CA -0.145 44.966 45.100 0.019 0.000 1.031 179 G HN 0.235 nan 8.290 nan 0.000 0.511 180 V N 2.860 122.796 119.914 0.037 0.000 2.482 180 V HA 0.386 4.506 4.120 0.001 0.000 0.295 180 V C 0.455 176.599 176.094 0.084 0.000 1.026 180 V CA -1.134 61.202 62.300 0.061 0.000 0.856 180 V CB 1.711 33.571 31.823 0.062 0.000 1.001 180 V HN 0.411 nan 8.190 nan 0.000 0.424 181 I N 5.206 125.843 120.570 0.112 0.000 2.311 181 I HA 0.314 4.485 4.170 0.001 0.000 0.297 181 I C 0.546 176.846 176.117 0.306 0.000 1.131 181 I CA 0.406 61.821 61.300 0.191 0.000 1.289 181 I CB -0.190 37.914 38.000 0.174 0.000 1.446 181 I HN 0.615 nan 8.210 nan 0.000 0.524 182 R N 5.837 126.506 120.500 0.281 0.000 2.532 182 R HA 0.588 4.929 4.340 0.001 0.000 0.295 182 R C -0.906 175.470 176.300 0.126 0.000 0.968 182 R CA -0.683 55.532 56.100 0.192 0.000 0.916 182 R CB 1.889 32.250 30.300 0.101 0.000 1.124 182 R HN 0.530 nan 8.270 nan 0.000 0.463 183 L N 3.667 124.849 121.223 -0.070 0.000 2.454 183 L HA 0.256 4.596 4.340 0.001 0.000 0.256 183 L C 0.888 177.646 176.870 -0.187 0.000 1.136 183 L CA -0.188 54.449 54.840 -0.339 0.000 0.804 183 L CB 1.025 42.819 42.059 -0.442 0.000 1.181 183 L HN 0.795 nan 8.230 nan 0.000 0.469 184 I N -0.098 120.345 120.570 -0.211 0.000 2.681 184 I HA 0.074 4.244 4.170 0.001 0.000 0.247 184 I C 1.515 177.568 176.117 -0.106 0.000 1.091 184 I CA 0.848 62.079 61.300 -0.114 0.000 1.442 184 I CB 0.028 37.982 38.000 -0.077 0.000 1.219 184 I HN 0.772 nan 8.210 nan 0.000 0.451 185 G N -0.129 108.591 108.800 -0.134 0.000 3.022 185 G HA2 -0.072 3.889 3.960 0.001 0.000 0.157 185 G HA3 -0.072 3.889 3.960 0.001 0.000 0.157 185 G C -0.248 174.580 174.900 -0.119 0.000 1.691 185 G CA -0.125 44.908 45.100 -0.112 0.000 1.079 185 G HN 0.244 nan 8.290 nan 0.000 0.549 186 N N 0.840 119.470 118.700 -0.117 0.000 2.437 186 N HA 0.352 5.093 4.740 0.001 0.000 0.243 186 N C -1.515 173.892 175.510 -0.172 0.000 1.041 186 N CA -1.685 51.300 53.050 -0.108 0.000 0.940 186 N CB 1.831 40.276 38.487 -0.070 0.000 1.133 186 N HN -0.118 nan 8.380 nan 0.000 0.506 187 P HA -0.290 nan 4.420 nan 0.000 0.218 187 P C 0.957 178.087 177.300 -0.284 0.000 1.165 187 P CA 1.414 64.279 63.100 -0.392 0.000 0.922 187 P CB 0.199 31.819 31.700 -0.133 0.000 0.794 188 E N -0.806 119.369 120.200 -0.041 0.000 2.136 188 E HA -0.231 4.120 4.350 0.001 0.000 0.202 188 E C 1.606 178.217 176.600 0.019 0.000 1.019 188 E CA 2.859 59.289 56.400 0.050 0.000 0.819 188 E CB -1.037 28.684 29.700 0.034 0.000 0.739 188 E HN 0.280 nan 8.360 nan 0.000 0.458 189 T N 0.226 114.752 114.554 -0.046 0.000 2.852 189 T HA 0.026 4.377 4.350 0.001 0.000 0.256 189 T C 1.772 176.438 174.700 -0.056 0.000 1.038 189 T CA 0.777 62.855 62.100 -0.037 0.000 1.141 189 T CB -0.178 68.664 68.868 -0.045 0.000 0.869 189 T HN 0.054 nan 8.240 nan 0.000 0.439 190 R N 1.172 121.583 120.500 -0.149 0.000 2.094 190 R HA -0.080 4.260 4.340 0.001 0.000 0.239 190 R C 2.203 178.455 176.300 -0.080 0.000 1.137 190 R CA 1.499 57.495 56.100 -0.174 0.000 0.943 190 R CB -1.384 28.721 30.300 -0.324 0.000 0.850 190 R HN 0.458 nan 8.270 nan 0.000 0.433 191 Y N 0.906 121.197 120.300 -0.014 0.000 2.365 191 Y HA -0.130 4.420 4.550 0.001 0.000 0.287 191 Y C 2.406 178.313 175.900 0.012 0.000 1.162 191 Y CA 0.884 58.986 58.100 0.004 0.000 1.260 191 Y CB -0.423 38.044 38.460 0.013 0.000 0.976 191 Y HN 0.076 nan 8.280 nan 0.000 0.548 192 R N -0.498 120.087 120.500 0.142 0.000 2.140 192 R HA -0.057 4.283 4.340 0.001 0.000 0.213 192 R C 2.207 178.544 176.300 0.063 0.000 1.059 192 R CA 0.738 56.892 56.100 0.091 0.000 1.000 192 R CB -0.072 30.266 30.300 0.064 0.000 0.910 192 R HN 0.396 nan 8.270 nan 0.000 0.455 193 E N 1.095 121.323 120.200 0.046 0.000 2.028 193 E HA -0.171 4.179 4.350 0.001 0.000 0.191 193 E C -0.360 176.270 176.600 0.050 0.000 0.988 193 E CA 1.177 57.597 56.400 0.033 0.000 0.799 193 E CB 0.205 29.912 29.700 0.011 0.000 0.755 193 E HN 0.015 nan 8.360 nan 0.000 0.447 194 D N -0.712 119.727 120.400 0.064 0.000 2.389 194 D HA 0.192 4.833 4.640 0.001 0.000 0.256 194 D C -2.192 174.182 176.300 0.122 0.000 1.239 194 D CA -2.178 51.872 54.000 0.084 0.000 0.925 194 D CB 1.751 42.595 40.800 0.074 0.000 1.145 194 D HN -0.133 nan 8.370 nan 0.000 0.542 195 P HA -0.115 nan 4.420 nan 0.000 0.218 195 P C 1.470 178.838 177.300 0.113 0.000 1.149 195 P CA 0.368 63.539 63.100 0.120 0.000 0.817 195 P CB 0.332 32.077 31.700 0.076 0.000 0.785 196 V N 0.021 119.994 119.914 0.100 0.000 2.828 196 V HA -0.226 3.894 4.120 0.001 0.000 0.260 196 V C 2.377 178.540 176.094 0.115 0.000 1.101 196 V CA 1.460 63.811 62.300 0.085 0.000 1.123 196 V CB -1.160 30.708 31.823 0.075 0.000 0.704 196 V HN 0.136 nan 8.190 nan 0.000 0.493 197 R N -0.762 119.844 120.500 0.177 0.000 2.159 197 R HA -0.148 4.192 4.340 0.001 0.000 0.237 197 R C 2.263 178.768 176.300 0.342 0.000 1.131 197 R CA 1.526 57.781 56.100 0.258 0.000 0.982 197 R CB -0.283 30.154 30.300 0.229 0.000 0.868 197 R HN 0.479 nan 8.270 nan 0.000 0.453 198 M N 0.108 119.844 119.600 0.227 0.000 2.123 198 M HA -0.147 4.334 4.480 0.001 0.000 0.263 198 M C 2.180 178.494 176.300 0.023 0.000 1.069 198 M CA 1.489 56.806 55.300 0.029 0.000 1.133 198 M CB -0.121 32.346 32.600 -0.222 0.000 1.356 198 M HN 0.147 nan 8.290 nan 0.000 0.415 199 L N -0.377 120.849 121.223 0.005 0.000 2.042 199 L HA -0.262 4.078 4.340 0.001 0.000 0.210 199 L C 2.580 179.375 176.870 -0.124 0.000 1.076 199 L CA 1.515 56.326 54.840 -0.049 0.000 0.749 199 L CB -0.591 41.449 42.059 -0.031 0.000 0.893 199 L HN 0.306 nan 8.230 nan 0.000 0.432 200 R N -0.286 120.143 120.500 -0.118 0.000 2.081 200 R HA -0.154 4.186 4.340 0.001 0.000 0.235 200 R C 2.417 178.394 176.300 -0.538 0.000 1.131 200 R CA 1.242 57.087 56.100 -0.425 0.000 0.960 200 R CB -0.585 29.548 30.300 -0.278 0.000 0.856 200 R HN 0.363 nan 8.270 nan 0.000 0.436 201 A N 1.136 123.966 122.820 0.017 0.000 1.892 201 A HA -0.188 4.132 4.320 0.001 0.000 0.218 201 A C 2.423 179.926 177.584 -0.136 0.000 1.188 201 A CA 2.140 54.245 52.037 0.113 0.000 0.631 201 A CB -0.753 18.527 19.000 0.468 0.000 0.822 201 A HN 0.163 nan 8.150 nan 0.000 0.447 202 V N 0.106 119.898 119.914 -0.204 0.000 2.270 202 V HA -0.283 3.838 4.120 0.001 0.000 0.245 202 V C 2.543 178.498 176.094 -0.232 0.000 1.043 202 V CA 2.279 64.424 62.300 -0.259 0.000 1.014 202 V CB -1.281 30.385 31.823 -0.262 0.000 0.645 202 V HN 0.711 nan 8.190 nan 0.000 0.447 203 R N 0.298 120.620 120.500 -0.297 0.000 2.134 203 R HA -0.238 4.102 4.340 0.001 0.000 0.248 203 R C 2.126 178.255 176.300 -0.285 0.000 1.143 203 R CA 2.518 58.427 56.100 -0.319 0.000 0.957 203 R CB -0.552 29.481 30.300 -0.445 0.000 0.867 203 R HN 0.417 nan 8.270 nan 0.000 0.441 204 F N 0.583 120.379 119.950 -0.257 0.000 2.206 204 F HA 0.123 4.651 4.527 0.001 0.000 0.298 204 F C 2.600 178.254 175.800 -0.245 0.000 1.090 204 F CA 0.655 58.475 58.000 -0.300 0.000 1.323 204 F CB -1.141 37.600 39.000 -0.431 0.000 1.028 204 F HN 0.219 nan 8.300 nan 0.000 0.492 205 A N 0.260 123.056 122.820 -0.040 0.000 1.908 205 A HA -0.113 4.207 4.320 0.001 0.000 0.218 205 A C 2.482 180.031 177.584 -0.059 0.000 1.181 205 A CA 2.212 54.221 52.037 -0.048 0.000 0.627 205 A CB -1.267 17.687 19.000 -0.078 0.000 0.818 205 A HN 0.308 nan 8.150 nan 0.000 0.445 206 A N -0.175 122.594 122.820 -0.085 0.000 1.840 206 A HA -0.090 4.231 4.320 0.001 0.000 0.214 206 A C 2.086 179.584 177.584 -0.143 0.000 1.198 206 A CA 2.004 54.004 52.037 -0.062 0.000 0.608 206 A CB -0.598 18.386 19.000 -0.026 0.000 0.839 206 A HN 0.592 nan 8.150 nan 0.000 0.443 207 K N -0.385 119.812 120.400 -0.338 0.000 2.001 207 K HA -0.182 4.139 4.320 0.001 0.000 0.223 207 K C 0.066 176.402 176.600 -0.440 0.000 1.055 207 K CA 1.605 57.397 56.287 -0.826 0.000 0.965 207 K CB -0.712 31.397 32.500 -0.652 0.000 0.730 207 K HN 0.366 nan 8.250 nan 0.000 0.449 208 L N -0.365 120.728 121.223 -0.216 0.000 2.456 208 L HA 0.263 4.603 4.340 0.001 0.000 0.257 208 L C 1.435 178.277 176.870 -0.047 0.000 1.162 208 L CA 0.112 54.891 54.840 -0.101 0.000 0.808 208 L CB 0.546 42.551 42.059 -0.089 0.000 1.136 208 L HN 0.290 nan 8.230 nan 0.000 0.466 209 G N 0.472 109.265 108.800 -0.011 0.000 3.186 209 G HA2 0.162 4.122 3.960 0.001 0.000 0.214 209 G HA3 0.162 4.122 3.960 0.001 0.000 0.214 209 G C 0.358 175.264 174.900 0.010 0.000 1.222 209 G CA -0.107 44.999 45.100 0.010 0.000 0.921 209 G HN 0.401 nan 8.290 nan 0.000 0.504 210 M N 0.115 119.715 119.600 -0.001 0.000 2.342 210 M HA 0.421 4.902 4.480 0.001 0.000 0.332 210 M C 0.715 177.030 176.300 0.025 0.000 1.166 210 M CA -0.594 54.713 55.300 0.011 0.000 1.086 210 M CB 1.450 34.051 32.600 0.002 0.000 1.541 210 M HN 0.269 nan 8.290 nan 0.000 0.462 211 R N 1.226 121.752 120.500 0.043 0.000 2.668 211 R HA 0.751 5.091 4.340 0.001 0.000 0.279 211 R C -1.354 174.999 176.300 0.089 0.000 0.976 211 R CA -0.789 55.349 56.100 0.064 0.000 0.978 211 R CB 0.713 31.053 30.300 0.066 0.000 1.133 211 R HN 0.540 nan 8.270 nan 0.000 0.484 212 I N 1.368 122.009 120.570 0.118 0.000 2.472 212 I HA 0.083 4.253 4.170 0.001 0.000 0.290 212 I C 0.691 176.898 176.117 0.149 0.000 1.016 212 I CA -0.057 61.336 61.300 0.156 0.000 1.348 212 I CB 1.699 39.815 38.000 0.192 0.000 1.417 212 I HN 0.649 nan 8.210 nan 0.000 0.521 213 S N 6.102 121.891 115.700 0.148 0.000 2.560 213 S HA 0.095 4.566 4.470 0.001 0.000 0.284 213 S C -1.442 173.231 174.600 0.122 0.000 1.327 213 S CA -0.955 57.316 58.200 0.117 0.000 1.055 213 S CB 0.753 64.016 63.200 0.105 0.000 0.868 213 S HN 0.381 nan 8.310 nan 0.000 0.506 214 P HA -0.134 nan 4.420 nan 0.000 0.214 214 P C 0.924 178.278 177.300 0.089 0.000 1.163 214 P CA 1.386 64.537 63.100 0.084 0.000 0.889 214 P CB 0.056 31.790 31.700 0.057 0.000 0.790 215 E N -1.043 119.203 120.200 0.076 0.000 2.110 215 E HA -0.129 4.222 4.350 0.001 0.000 0.193 215 E C 1.768 178.435 176.600 0.111 0.000 0.988 215 E CA 1.650 58.093 56.400 0.072 0.000 0.804 215 E CB -1.700 28.026 29.700 0.043 0.000 0.745 215 E HN 0.275 nan 8.360 nan 0.000 0.458 216 T N -0.192 114.441 114.554 0.131 0.000 3.035 216 T HA 0.103 4.454 4.350 0.001 0.000 0.268 216 T C 1.760 176.634 174.700 0.290 0.000 1.109 216 T CA 0.937 63.155 62.100 0.197 0.000 1.119 216 T CB 0.010 68.985 68.868 0.178 0.000 0.900 216 T HN 0.310 nan 8.240 nan 0.000 0.503 217 A N 1.084 124.043 122.820 0.233 0.000 1.942 217 A HA 0.150 4.471 4.320 0.001 0.000 0.209 217 A C 2.213 179.902 177.584 0.175 0.000 1.214 217 A CA 0.368 52.566 52.037 0.268 0.000 0.686 217 A CB -0.299 18.867 19.000 0.278 0.000 0.871 217 A HN 0.273 nan 8.150 nan 0.000 0.460 218 E N 0.694 120.966 120.200 0.120 0.000 2.095 218 E HA -0.226 4.125 4.350 0.001 0.000 0.212 218 E C -0.805 175.832 176.600 0.063 0.000 1.044 218 E CA 2.489 58.930 56.400 0.068 0.000 0.857 218 E CB -1.186 28.551 29.700 0.062 0.000 0.764 218 E HN 0.407 nan 8.360 nan 0.000 0.462 219 P HA -0.011 nan 4.420 nan 0.000 0.226 219 P C 1.477 178.778 177.300 0.001 0.000 1.153 219 P CA 0.804 63.958 63.100 0.090 0.000 0.777 219 P CB -0.077 31.762 31.700 0.231 0.000 0.794 220 I N 0.408 120.968 120.570 -0.017 0.000 2.133 220 I HA -0.136 4.034 4.170 0.001 0.000 0.238 220 I C -0.581 175.538 176.117 0.003 0.000 1.074 220 I CA 1.640 62.897 61.300 -0.071 0.000 1.342 220 I CB -1.948 36.080 38.000 0.046 0.000 1.053 220 I HN -0.020 nan 8.210 nan 0.000 0.404 221 P HA -0.169 nan 4.420 nan 0.000 0.217 221 P C 1.233 178.493 177.300 -0.067 0.000 1.148 221 P CA 1.570 64.664 63.100 -0.010 0.000 0.828 221 P CB -0.142 31.504 31.700 -0.089 0.000 0.783 222 R N -0.733 119.736 120.500 -0.053 0.000 2.062 222 R HA 0.066 4.406 4.340 0.001 0.000 0.226 222 R C 2.110 178.395 176.300 -0.025 0.000 1.125 222 R CA 1.036 57.109 56.100 -0.045 0.000 0.966 222 R CB -1.084 29.201 30.300 -0.026 0.000 0.861 222 R HN 0.245 nan 8.270 nan 0.000 0.433 223 L N 0.869 122.079 121.223 -0.021 0.000 2.558 223 L HA 0.153 4.493 4.340 0.001 0.000 0.225 223 L C 2.439 179.298 176.870 -0.019 0.000 1.128 223 L CA 0.083 54.915 54.840 -0.014 0.000 0.868 223 L CB -0.196 41.856 42.059 -0.013 0.000 1.006 223 L HN 0.187 nan 8.230 nan 0.000 0.454 224 A N 0.440 123.253 122.820 -0.012 0.000 1.927 224 A HA -0.324 3.997 4.320 0.001 0.000 0.220 224 A C 2.484 180.080 177.584 0.022 0.000 1.185 224 A CA 2.567 54.613 52.037 0.014 0.000 0.639 224 A CB -1.106 17.935 19.000 0.069 0.000 0.820 224 A HN 0.486 nan 8.150 nan 0.000 0.451 225 T N -1.534 113.032 114.554 0.020 0.000 2.897 225 T HA -0.100 4.251 4.350 0.001 0.000 0.271 225 T C 1.608 176.319 174.700 0.019 0.000 1.084 225 T CA 1.475 63.588 62.100 0.022 0.000 1.123 225 T CB -0.636 68.241 68.868 0.015 0.000 0.865 225 T HN 0.332 nan 8.240 nan 0.000 0.496 226 L N -0.019 121.215 121.223 0.018 0.000 2.549 226 L HA 0.115 4.455 4.340 0.001 0.000 0.230 226 L C 2.227 179.112 176.870 0.025 0.000 1.162 226 L CA 0.639 55.493 54.840 0.023 0.000 0.834 226 L CB -0.303 41.775 42.059 0.032 0.000 0.947 226 L HN 0.391 nan 8.230 nan 0.000 0.452 227 L N -0.867 120.368 121.223 0.021 0.000 2.376 227 L HA -0.121 4.219 4.340 0.001 0.000 0.219 227 L C 1.821 178.699 176.870 0.013 0.000 1.133 227 L CA 0.478 55.330 54.840 0.020 0.000 0.816 227 L CB -0.449 41.618 42.059 0.013 0.000 0.933 227 L HN 0.377 nan 8.230 nan 0.000 0.449 228 N N -0.433 118.273 118.700 0.010 0.000 2.463 228 N HA -0.091 4.650 4.740 0.001 0.000 0.181 228 N C 0.528 176.040 175.510 0.004 0.000 1.078 228 N CA 0.673 53.725 53.050 0.003 0.000 0.902 228 N CB 0.066 38.555 38.487 0.004 0.000 0.970 228 N HN 0.317 nan 8.380 nan 0.000 0.451 229 D N 0.796 121.202 120.400 0.011 0.000 2.344 229 D HA 0.102 4.743 4.640 0.001 0.000 0.242 229 D C 0.093 176.402 176.300 0.015 0.000 1.159 229 D CA 0.227 54.234 54.000 0.011 0.000 0.859 229 D CB 0.530 41.340 40.800 0.018 0.000 0.925 229 D HN 0.136 nan 8.370 nan 0.000 0.510 230 I N 1.595 122.173 120.570 0.014 0.000 2.404 230 I HA 0.229 4.399 4.170 0.001 0.000 0.293 230 I C -2.236 173.871 176.117 -0.017 0.000 0.992 230 I CA -2.662 58.651 61.300 0.021 0.000 1.149 230 I CB 1.562 39.590 38.000 0.048 0.000 1.315 230 I HN -0.378 nan 8.210 nan 0.000 0.446 231 P HA 0.115 nan 4.420 nan 0.000 0.262 231 P C -1.978 175.248 177.300 -0.123 0.000 1.199 231 P CA -0.818 62.188 63.100 -0.156 0.000 0.763 231 P CB 0.026 31.507 31.700 -0.365 0.000 0.790 232 P HA -0.302 nan 4.420 nan 0.000 0.218 232 P C 1.238 178.542 177.300 0.007 0.000 1.150 232 P CA 2.032 65.112 63.100 -0.033 0.000 0.841 232 P CB -0.144 31.527 31.700 -0.048 0.000 0.784 233 A N -0.639 122.153 122.820 -0.045 0.000 1.845 233 A HA -0.244 4.076 4.320 0.001 0.000 0.215 233 A C 2.070 179.774 177.584 0.199 0.000 1.195 233 A CA 1.698 53.758 52.037 0.039 0.000 0.616 233 A CB -1.805 17.180 19.000 -0.025 0.000 0.832 233 A HN 0.183 nan 8.150 nan 0.000 0.443 234 H N 0.088 119.201 119.070 0.072 0.000 2.353 234 H HA -0.111 4.445 4.556 0.001 0.000 0.298 234 H C 2.044 177.419 175.328 0.077 0.000 1.103 234 H CA 1.425 57.515 56.048 0.070 0.000 1.293 234 H CB -0.770 29.022 29.762 0.049 0.000 1.372 234 H HN 0.386 nan 8.280 nan 0.000 0.501 235 L N -0.681 120.659 121.223 0.194 0.000 1.956 235 L HA -0.237 4.103 4.340 0.001 0.000 0.216 235 L C 2.423 179.379 176.870 0.143 0.000 1.073 235 L CA 1.645 56.556 54.840 0.119 0.000 0.762 235 L CB -0.729 41.365 42.059 0.059 0.000 0.889 235 L HN 0.182 nan 8.230 nan 0.000 0.433 236 F N 1.120 121.093 119.950 0.039 0.000 2.063 236 F HA -0.387 4.141 4.527 0.001 0.000 0.297 236 F C 2.623 178.472 175.800 0.082 0.000 1.099 236 F CA 2.003 60.041 58.000 0.062 0.000 1.220 236 F CB -0.074 38.943 39.000 0.028 0.000 0.972 236 F HN 0.173 nan 8.300 nan 0.000 0.487 237 E N 0.364 120.636 120.200 0.120 0.000 2.048 237 E HA -0.255 4.095 4.350 0.001 0.000 0.202 237 E C 2.067 178.643 176.600 -0.041 0.000 1.021 237 E CA 1.753 58.164 56.400 0.018 0.000 0.825 237 E CB -0.880 28.870 29.700 0.085 0.000 0.756 237 E HN 0.564 nan 8.360 nan 0.000 0.454 238 E N 0.651 120.852 120.200 0.002 0.000 2.204 238 E HA -0.084 4.266 4.350 0.001 0.000 0.194 238 E C 2.136 178.727 176.600 -0.015 0.000 0.989 238 E CA 1.013 57.406 56.400 -0.011 0.000 0.824 238 E CB -0.128 29.573 29.700 0.002 0.000 0.756 238 E HN 0.304 nan 8.360 nan 0.000 0.477 239 S N 0.496 116.186 115.700 -0.016 0.000 2.382 239 S HA -0.093 4.377 4.470 0.001 0.000 0.228 239 S C 2.152 176.774 174.600 0.038 0.000 1.027 239 S CA 0.683 58.909 58.200 0.044 0.000 0.991 239 S CB -0.422 62.842 63.200 0.107 0.000 0.823 239 S HN 0.160 nan 8.310 nan 0.000 0.469 240 L N 0.379 121.566 121.223 -0.061 0.000 2.131 240 L HA 0.157 4.498 4.340 0.001 0.000 0.206 240 L C 2.707 179.573 176.870 -0.005 0.000 1.087 240 L CA 0.958 55.772 54.840 -0.044 0.000 0.767 240 L CB -0.342 41.619 42.059 -0.162 0.000 0.917 240 L HN 0.181 nan 8.230 nan 0.000 0.441 241 K N 0.108 120.497 120.400 -0.018 0.000 2.211 241 K HA -0.148 4.173 4.320 0.001 0.000 0.204 241 K C 1.865 178.474 176.600 0.015 0.000 1.047 241 K CA 1.274 57.559 56.287 -0.002 0.000 0.935 241 K CB -0.079 32.406 32.500 -0.024 0.000 0.728 241 K HN 0.189 nan 8.250 nan 0.000 0.452 242 L N -0.833 120.401 121.223 0.018 0.000 2.189 242 L HA -0.007 4.333 4.340 0.001 0.000 0.199 242 L C 1.896 178.816 176.870 0.085 0.000 1.074 242 L CA 0.693 55.553 54.840 0.034 0.000 0.783 242 L CB -0.170 41.903 42.059 0.023 0.000 0.955 242 L HN 0.057 nan 8.230 nan 0.000 0.460 243 L N -1.288 119.982 121.223 0.079 0.000 2.130 243 L HA 0.007 4.347 4.340 0.001 0.000 0.200 243 L C 1.318 178.239 176.870 0.085 0.000 1.075 243 L CA 0.351 55.241 54.840 0.084 0.000 0.768 243 L CB -0.244 41.843 42.059 0.047 0.000 0.933 243 L HN 0.124 nan 8.230 nan 0.000 0.451 244 Q N 0.726 120.574 119.800 0.080 0.000 3.254 244 Q HA 0.273 4.614 4.340 0.001 0.000 0.315 244 Q C 0.153 176.186 176.000 0.055 0.000 1.405 244 Q CA 0.223 56.068 55.803 0.070 0.000 0.966 244 Q CB 0.203 28.983 28.738 0.069 0.000 1.706 244 Q HN 0.372 nan 8.270 nan 0.000 0.525 245 A N -0.281 122.581 122.820 0.070 0.000 2.716 245 A HA 0.510 4.830 4.320 0.001 0.000 0.252 245 A C 1.033 178.636 177.584 0.031 0.000 1.144 245 A CA 0.103 52.188 52.037 0.080 0.000 0.995 245 A CB 0.011 19.099 19.000 0.146 0.000 1.252 245 A HN 0.628 nan 8.150 nan 0.000 0.593 246 G N -1.494 107.284 108.800 -0.036 0.000 2.136 246 G HA2 -0.342 3.618 3.960 0.001 0.000 0.242 246 G HA3 -0.342 3.618 3.960 0.001 0.000 0.242 246 G C 0.311 174.973 174.900 -0.397 0.000 0.989 246 G CA 1.013 45.990 45.100 -0.205 0.000 0.682 246 G HN 0.688 nan 8.290 nan 0.000 0.522 247 Y N -1.039 119.338 120.300 0.128 0.000 2.494 247 Y HA 0.344 4.895 4.550 0.001 0.000 0.271 247 Y C 2.696 178.677 175.900 0.134 0.000 1.113 247 Y CA 0.551 58.734 58.100 0.139 0.000 1.240 247 Y CB -0.364 38.160 38.460 0.107 0.000 1.268 247 Y HN 0.409 nan 8.280 nan 0.000 0.510 248 G N 1.482 110.422 108.800 0.232 0.000 3.337 248 G HA2 -0.527 3.433 3.960 0.001 0.000 0.361 248 G HA3 -0.527 3.433 3.960 0.001 0.000 0.361 248 G C 1.510 176.538 174.900 0.214 0.000 1.882 248 G CA 2.422 47.628 45.100 0.176 0.000 2.098 248 G HN 0.527 nan 8.290 nan 0.000 0.998 249 Y N 1.431 121.797 120.300 0.111 0.000 2.114 249 Y HA -0.074 4.477 4.550 0.001 0.000 0.284 249 Y C 3.058 179.068 175.900 0.183 0.000 1.143 249 Y CA 2.412 60.591 58.100 0.132 0.000 1.135 249 Y CB -0.064 38.445 38.460 0.082 0.000 0.980 249 Y HN 0.275 nan 8.280 nan 0.000 0.499 250 E N -0.472 119.802 120.200 0.123 0.000 2.204 250 E HA -0.133 4.218 4.350 0.001 0.000 0.195 250 E C 2.055 178.651 176.600 -0.007 0.000 0.990 250 E CA 1.601 58.003 56.400 0.003 0.000 0.821 250 E CB -0.437 29.345 29.700 0.137 0.000 0.750 250 E HN 0.513 nan 8.360 nan 0.000 0.477 251 T N 0.204 114.803 114.554 0.074 0.000 3.085 251 T HA -0.078 4.273 4.350 0.001 0.000 0.263 251 T C 1.484 176.237 174.700 0.088 0.000 1.127 251 T CA 0.460 62.593 62.100 0.056 0.000 1.103 251 T CB -0.148 68.769 68.868 0.082 0.000 0.921 251 T HN 0.230 nan 8.240 nan 0.000 0.510 252 Y N 2.013 122.283 120.300 -0.050 0.000 2.201 252 Y HA 0.174 4.724 4.550 0.001 0.000 0.292 252 Y C 2.116 177.968 175.900 -0.079 0.000 1.119 252 Y CA 0.835 58.926 58.100 -0.016 0.000 1.127 252 Y CB -0.161 38.282 38.460 -0.029 0.000 1.019 252 Y HN -0.090 nan 8.280 nan 0.000 0.514 253 K N 0.252 120.477 120.400 -0.291 0.000 2.077 253 K HA -0.232 4.088 4.320 0.001 0.000 0.213 253 K C 2.054 178.534 176.600 -0.198 0.000 1.051 253 K CA 2.124 58.203 56.287 -0.348 0.000 0.929 253 K CB -0.463 31.856 32.500 -0.302 0.000 0.715 253 K HN 0.368 nan 8.250 nan 0.000 0.451 254 L N 0.627 121.785 121.223 -0.108 0.000 2.217 254 L HA -0.117 4.223 4.340 0.001 0.000 0.211 254 L C 2.136 178.989 176.870 -0.028 0.000 1.107 254 L CA 0.873 55.681 54.840 -0.053 0.000 0.783 254 L CB -0.198 41.791 42.059 -0.117 0.000 0.919 254 L HN 0.270 nan 8.230 nan 0.000 0.442 255 L N -1.766 119.445 121.223 -0.019 0.000 2.313 255 L HA -0.162 4.179 4.340 0.001 0.000 0.214 255 L C 2.481 179.404 176.870 0.089 0.000 1.119 255 L CA 0.344 55.227 54.840 0.071 0.000 0.809 255 L CB -0.221 41.938 42.059 0.167 0.000 0.933 255 L HN 0.338 nan 8.230 nan 0.000 0.449 256 C N -0.434 118.811 119.300 -0.092 0.000 2.492 256 C HA -0.091 4.370 4.460 0.001 0.000 0.279 256 C C 2.475 177.345 174.990 -0.200 0.000 1.335 256 C CA 0.275 59.165 59.018 -0.212 0.000 1.734 256 C CB -0.278 27.162 27.740 -0.499 0.000 2.027 256 C HN 0.463 nan 8.230 nan 0.000 0.496 257 E N -1.224 118.937 120.200 -0.066 0.000 2.512 257 E HA -0.054 4.297 4.350 0.001 0.000 0.195 257 E C 0.045 176.660 176.600 0.025 0.000 1.083 257 E CA 0.682 57.061 56.400 -0.034 0.000 0.873 257 E CB 0.093 29.822 29.700 0.048 0.000 0.897 257 E HN 0.833 nan 8.360 nan 0.000 0.514 258 Y N -1.699 118.563 120.300 -0.063 0.000 2.767 258 Y HA 0.129 4.680 4.550 0.001 0.000 0.254 258 Y C -0.428 175.590 175.900 0.197 0.000 1.133 258 Y CA -0.478 57.678 58.100 0.093 0.000 1.225 258 Y CB 0.497 38.982 38.460 0.043 0.000 1.312 258 Y HN 0.153 nan 8.280 nan 0.000 0.560 259 H N -1.144 118.014 119.070 0.146 0.000 2.820 259 H HA -0.218 4.339 4.556 0.001 0.000 0.295 259 H C 0.877 176.292 175.328 0.144 0.000 1.187 259 H CA 1.038 57.161 56.048 0.125 0.000 1.144 259 H CB -1.816 27.986 29.762 0.068 0.000 1.354 259 H HN 0.449 nan 8.280 nan 0.000 0.395 260 L N -1.719 119.644 121.223 0.233 0.000 2.416 260 L HA 0.049 4.390 4.340 0.001 0.000 0.216 260 L C 2.227 179.221 176.870 0.206 0.000 1.098 260 L CA 0.454 55.398 54.840 0.174 0.000 0.840 260 L CB -0.162 41.966 42.059 0.114 0.000 0.981 260 L HN 0.317 nan 8.230 nan 0.000 0.462 261 F N 0.854 120.880 119.950 0.126 0.000 2.146 261 F HA -0.278 4.250 4.527 0.001 0.000 0.298 261 F C 2.734 178.668 175.800 0.223 0.000 1.096 261 F CA 1.693 59.816 58.000 0.204 0.000 1.275 261 F CB 0.058 39.153 39.000 0.159 0.000 1.008 261 F HN 0.069 nan 8.300 nan 0.000 0.480 262 Q N 0.633 120.719 119.800 0.478 0.000 2.061 262 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 262 Q C -0.752 175.359 176.000 0.184 0.000 0.984 262 Q CA 1.884 57.889 55.803 0.337 0.000 0.846 262 Q CB -1.293 27.582 28.738 0.228 0.000 0.902 262 Q HN 0.247 nan 8.270 nan 0.000 0.421 263 P HA -0.153 nan 4.420 nan 0.000 0.215 263 P C 1.175 178.459 177.300 -0.026 0.000 1.153 263 P CA 1.306 64.434 63.100 0.046 0.000 0.853 263 P CB -0.120 31.603 31.700 0.038 0.000 0.788 264 L N -3.206 117.955 121.223 -0.103 0.000 2.095 264 L HA 0.013 4.354 4.340 0.001 0.000 0.204 264 L C 0.801 177.319 176.870 -0.586 0.000 1.080 264 L CA 1.004 55.607 54.840 -0.395 0.000 0.759 264 L CB -0.499 41.204 42.059 -0.592 0.000 0.914 264 L HN -0.126 nan 8.230 nan 0.000 0.439 265 F N 0.001 119.877 119.950 -0.123 0.000 2.471 265 F HA 0.305 4.833 4.527 0.001 0.000 0.318 265 F C -1.542 174.284 175.800 0.043 0.000 1.308 265 F CA -1.986 55.979 58.000 -0.058 0.000 1.162 265 F CB 0.115 38.967 39.000 -0.247 0.000 1.383 265 F HN -0.177 nan 8.300 nan 0.000 0.552 266 P HA -0.199 nan 4.420 nan 0.000 0.212 266 P C 1.501 178.867 177.300 0.110 0.000 1.178 266 P CA 1.987 65.154 63.100 0.112 0.000 0.915 266 P CB -0.152 31.595 31.700 0.077 0.000 0.788 267 T N -0.241 114.398 114.554 0.142 0.000 2.836 267 T HA -0.159 4.192 4.350 0.001 0.000 0.268 267 T C 1.904 176.649 174.700 0.075 0.000 1.080 267 T CA 1.079 63.268 62.100 0.148 0.000 1.128 267 T CB -0.566 68.439 68.868 0.228 0.000 0.839 267 T HN 0.161 nan 8.240 nan 0.000 0.507 268 I N 0.601 121.172 120.570 0.001 0.000 2.947 268 I HA -0.071 4.099 4.170 0.001 0.000 0.263 268 I C 2.536 178.455 176.117 -0.330 0.000 1.130 268 I CA 0.821 62.041 61.300 -0.134 0.000 1.448 268 I CB -0.346 37.557 38.000 -0.161 0.000 1.222 268 I HN 0.232 nan 8.210 nan 0.000 0.453 269 T N 1.190 115.523 114.554 -0.368 0.000 2.685 269 T HA -0.296 4.054 4.350 0.001 0.000 0.268 269 T C 1.907 176.222 174.700 -0.643 0.000 1.034 269 T CA 1.717 63.283 62.100 -0.890 0.000 1.149 269 T CB -0.602 68.096 68.868 -0.283 0.000 0.860 269 T HN 0.367 nan 8.240 nan 0.000 0.449 270 R N 0.732 121.086 120.500 -0.243 0.000 2.139 270 R HA -0.147 4.193 4.340 0.001 0.000 0.243 270 R C 1.339 177.485 176.300 -0.257 0.000 1.145 270 R CA 1.491 57.470 56.100 -0.202 0.000 0.976 270 R CB -0.495 29.702 30.300 -0.172 0.000 0.866 270 R HN 0.513 nan 8.270 nan 0.000 0.449 271 Y N -0.164 120.021 120.300 -0.192 0.000 2.461 271 Y HA 0.160 4.710 4.550 0.001 0.000 0.277 271 Y C 0.218 176.152 175.900 0.057 0.000 1.182 271 Y CA -1.010 57.047 58.100 -0.072 0.000 1.276 271 Y CB 0.166 38.588 38.460 -0.064 0.000 1.087 271 Y HN -0.128 nan 8.280 nan 0.000 0.519 272 F N 0.998 120.964 119.950 0.025 0.000 2.532 272 F HA 0.183 4.710 4.527 0.001 0.000 0.323 272 F C 1.056 176.832 175.800 -0.041 0.000 1.234 272 F CA -0.816 57.165 58.000 -0.032 0.000 1.323 272 F CB 0.191 39.143 39.000 -0.080 0.000 1.183 272 F HN -0.148 nan 8.300 nan 0.000 0.589 273 T N -2.853 111.786 114.554 0.143 0.000 2.896 273 T HA 0.368 4.718 4.350 0.001 0.000 0.297 273 T C 0.551 175.251 174.700 -0.001 0.000 1.108 273 T CA -0.805 61.322 62.100 0.045 0.000 1.004 273 T CB 1.869 70.746 68.868 0.016 0.000 1.159 273 T HN 0.538 nan 8.240 nan 0.000 0.499 274 E N 0.929 121.124 120.200 -0.009 0.000 2.085 274 E HA -0.222 4.128 4.350 0.001 0.000 0.194 274 E C 2.207 178.783 176.600 -0.039 0.000 0.994 274 E CA 1.479 57.864 56.400 -0.024 0.000 0.801 274 E CB -0.125 29.563 29.700 -0.019 0.000 0.743 274 E HN 0.790 nan 8.360 nan 0.000 0.453 275 N N -0.069 118.610 118.700 -0.035 0.000 2.192 275 N HA -0.214 4.527 4.740 0.001 0.000 0.188 275 N C 1.516 176.994 175.510 -0.054 0.000 1.013 275 N CA 1.685 54.712 53.050 -0.039 0.000 0.863 275 N CB 0.101 38.569 38.487 -0.032 0.000 0.990 275 N HN 0.256 nan 8.380 nan 0.000 0.430 276 G N 0.251 109.006 108.800 -0.075 0.000 2.491 276 G HA2 -0.193 3.768 3.960 0.001 0.000 0.203 276 G HA3 -0.193 3.768 3.960 0.001 0.000 0.203 276 G C -0.626 174.208 174.900 -0.110 0.000 1.052 276 G CA 0.244 45.281 45.100 -0.105 0.000 0.675 276 G HN 0.501 nan 8.290 nan 0.000 0.504 277 D N 1.037 121.394 120.400 -0.072 0.000 2.364 277 D HA 0.551 5.191 4.640 0.001 0.000 0.251 277 D C 0.341 176.612 176.300 -0.048 0.000 1.282 277 D CA 0.420 54.386 54.000 -0.056 0.000 0.927 277 D CB 1.120 41.899 40.800 -0.036 0.000 1.267 277 D HN 0.576 nan 8.370 nan 0.000 0.531 278 S N 0.914 116.584 115.700 -0.049 0.000 2.655 278 S HA 0.464 4.934 4.470 0.001 0.000 0.265 278 S C -1.557 172.984 174.600 -0.099 0.000 1.240 278 S CA -0.975 57.187 58.200 -0.064 0.000 0.986 278 S CB 1.338 64.514 63.200 -0.040 0.000 0.985 278 S HN -0.004 nan 8.310 nan 0.000 0.562 279 P HA -0.156 nan 4.420 nan 0.000 0.215 279 P C 1.745 178.943 177.300 -0.170 0.000 1.157 279 P CA 1.258 64.187 63.100 -0.285 0.000 0.868 279 P CB -0.116 31.160 31.700 -0.706 0.000 0.788 280 M N -0.181 119.304 119.600 -0.191 0.000 2.213 280 M HA -0.167 4.313 4.480 0.001 0.000 0.263 280 M C 1.483 177.863 176.300 0.135 0.000 1.062 280 M CA 1.902 57.307 55.300 0.175 0.000 1.105 280 M CB -0.482 32.234 32.600 0.192 0.000 1.385 280 M HN -0.083 nan 8.290 nan 0.000 0.417 281 E N -0.289 119.947 120.200 0.059 0.000 2.427 281 E HA -0.125 4.226 4.350 0.001 0.000 0.196 281 E C 1.779 178.390 176.600 0.018 0.000 1.028 281 E CA 0.585 56.995 56.400 0.018 0.000 0.864 281 E CB 0.207 29.863 29.700 -0.074 0.000 0.813 281 E HN 0.612 nan 8.360 nan 0.000 0.514 282 R N 0.318 120.837 120.500 0.032 0.000 2.074 282 R HA 0.145 4.486 4.340 0.001 0.000 0.218 282 R C 2.392 178.720 176.300 0.046 0.000 1.137 282 R CA 0.231 56.353 56.100 0.036 0.000 0.998 282 R CB -0.332 29.985 30.300 0.029 0.000 0.895 282 R HN 0.050 nan 8.270 nan 0.000 0.442 283 I N 1.564 122.194 120.570 0.101 0.000 2.113 283 I HA -0.344 3.827 4.170 0.001 0.000 0.242 283 I C 2.035 178.155 176.117 0.004 0.000 1.064 283 I CA 1.696 63.055 61.300 0.099 0.000 1.320 283 I CB -0.053 38.086 38.000 0.231 0.000 1.028 283 I HN 0.195 nan 8.210 nan 0.000 0.406 284 I N 0.600 121.157 120.570 -0.023 0.000 2.248 284 I HA -0.330 3.840 4.170 0.001 0.000 0.248 284 I C 2.326 178.297 176.117 -0.243 0.000 1.107 284 I CA 1.653 62.850 61.300 -0.171 0.000 1.373 284 I CB -0.755 37.110 38.000 -0.226 0.000 1.055 284 I HN 0.386 nan 8.210 nan 0.000 0.418 285 E N 0.241 120.367 120.200 -0.122 0.000 2.150 285 E HA -0.260 4.090 4.350 0.001 0.000 0.193 285 E C 2.071 178.663 176.600 -0.013 0.000 0.985 285 E CA 0.948 57.360 56.400 0.020 0.000 0.814 285 E CB -0.068 29.739 29.700 0.178 0.000 0.752 285 E HN 0.425 nan 8.360 nan 0.000 0.466 286 Q N 1.038 120.815 119.800 -0.038 0.000 2.008 286 Q HA -0.082 4.259 4.340 0.001 0.000 0.196 286 Q C 2.207 178.187 176.000 -0.034 0.000 0.973 286 Q CA 1.025 56.803 55.803 -0.043 0.000 0.826 286 Q CB -0.544 28.183 28.738 -0.018 0.000 0.894 286 Q HN 0.167 nan 8.270 nan 0.000 0.439 287 V N 0.407 120.294 119.914 -0.045 0.000 2.439 287 V HA -0.258 3.863 4.120 0.001 0.000 0.253 287 V C 1.892 177.968 176.094 -0.029 0.000 1.074 287 V CA 1.716 63.984 62.300 -0.052 0.000 1.076 287 V CB -0.325 31.391 31.823 -0.179 0.000 0.664 287 V HN 0.414 nan 8.190 nan 0.000 0.461 288 L N -0.710 120.485 121.223 -0.046 0.000 2.013 288 L HA -0.118 4.223 4.340 0.001 0.000 0.204 288 L C 2.643 179.535 176.870 0.037 0.000 1.081 288 L CA 2.156 56.998 54.840 0.003 0.000 0.751 288 L CB -0.814 41.251 42.059 0.009 0.000 0.901 288 L HN 0.209 nan 8.230 nan 0.000 0.440 289 K N 0.289 120.691 120.400 0.002 0.000 2.148 289 K HA -0.280 4.041 4.320 0.001 0.000 0.213 289 K C 1.722 178.305 176.600 -0.029 0.000 1.050 289 K CA 2.387 58.626 56.287 -0.080 0.000 0.932 289 K CB -0.327 32.034 32.500 -0.233 0.000 0.717 289 K HN 0.442 nan 8.250 nan 0.000 0.462 290 N N -0.895 117.803 118.700 -0.004 0.000 2.148 290 N HA -0.088 4.652 4.740 0.001 0.000 0.186 290 N C 1.666 177.209 175.510 0.055 0.000 1.031 290 N CA 1.255 54.322 53.050 0.027 0.000 0.848 290 N CB -0.041 38.477 38.487 0.051 0.000 1.005 290 N HN 0.063 nan 8.380 nan 0.000 0.427 291 T N 1.074 115.675 114.554 0.078 0.000 2.778 291 T HA -0.148 4.203 4.350 0.001 0.000 0.269 291 T C 0.955 175.689 174.700 0.057 0.000 1.050 291 T CA 1.307 63.462 62.100 0.093 0.000 1.137 291 T CB -0.327 68.599 68.868 0.097 0.000 0.860 291 T HN 0.200 nan 8.240 nan 0.000 0.468 292 D N 0.692 121.122 120.400 0.050 0.000 2.097 292 D HA -0.064 4.576 4.640 0.001 0.000 0.195 292 D C 2.422 178.761 176.300 0.066 0.000 0.989 292 D CA 1.376 55.405 54.000 0.048 0.000 0.827 292 D CB -0.684 40.148 40.800 0.054 0.000 0.966 292 D HN 0.361 nan 8.370 nan 0.000 0.456 293 T N 1.009 115.588 114.554 0.041 0.000 2.652 293 T HA -0.164 4.187 4.350 0.001 0.000 0.267 293 T C 1.943 176.674 174.700 0.051 0.000 1.039 293 T CA 0.994 63.117 62.100 0.039 0.000 1.153 293 T CB -0.151 68.724 68.868 0.012 0.000 0.863 293 T HN 0.129 nan 8.240 nan 0.000 0.428 294 R N 0.456 120.977 120.500 0.036 0.000 2.179 294 R HA -0.146 4.195 4.340 0.001 0.000 0.238 294 R C 2.400 178.706 176.300 0.011 0.000 1.119 294 R CA 1.911 58.026 56.100 0.025 0.000 0.915 294 R CB -0.790 29.527 30.300 0.029 0.000 0.870 294 R HN 0.324 nan 8.270 nan 0.000 0.432 295 I N 0.227 120.791 120.570 -0.011 0.000 2.399 295 I HA -0.276 3.895 4.170 0.001 0.000 0.254 295 I C 2.148 178.167 176.117 -0.164 0.000 1.146 295 I CA 1.629 62.876 61.300 -0.087 0.000 1.412 295 I CB -1.304 36.616 38.000 -0.134 0.000 1.076 295 I HN 0.311 nan 8.210 nan 0.000 0.432 296 H N 0.475 119.504 119.070 -0.067 0.000 2.465 296 H HA 0.111 4.668 4.556 0.001 0.000 0.289 296 H C 1.131 176.439 175.328 -0.034 0.000 1.022 296 H CA 0.500 56.510 56.048 -0.064 0.000 1.340 296 H CB 0.249 29.961 29.762 -0.083 0.000 1.437 296 H HN 0.293 nan 8.280 nan 0.000 0.539 297 N N 1.293 120.041 118.700 0.081 0.000 2.421 297 N HA -0.054 4.687 4.740 0.001 0.000 0.201 297 N C -0.004 175.515 175.510 0.016 0.000 1.198 297 N CA 0.392 53.467 53.050 0.042 0.000 0.838 297 N CB -0.102 38.404 38.487 0.031 0.000 1.011 297 N HN 0.336 nan 8.380 nan 0.000 0.463 298 D N -1.582 118.817 120.400 -0.003 0.000 3.046 298 D HA -0.167 4.473 4.640 0.001 0.000 0.210 298 D C -0.394 175.897 176.300 -0.014 0.000 1.124 298 D CA 0.696 54.684 54.000 -0.019 0.000 0.986 298 D CB -0.407 40.388 40.800 -0.009 0.000 1.118 298 D HN 0.094 nan 8.370 nan 0.000 0.416 299 M N 0.628 120.224 119.600 -0.008 0.000 2.245 299 M HA 0.175 4.655 4.480 0.001 0.000 0.330 299 M C 1.310 177.606 176.300 -0.007 0.000 1.098 299 M CA 0.215 55.512 55.300 -0.005 0.000 1.172 299 M CB 0.335 32.934 32.600 -0.002 0.000 1.467 299 M HN 0.172 nan 8.290 nan 0.000 0.454 300 R N 0.686 121.183 120.500 -0.005 0.000 2.652 300 R HA 0.731 5.072 4.340 0.001 0.000 0.271 300 R C -1.007 175.296 176.300 0.006 0.000 1.129 300 R CA -0.766 55.334 56.100 -0.001 0.000 1.200 300 R CB 0.905 31.205 30.300 -0.001 0.000 1.146 300 R HN 0.495 nan 8.270 nan 0.000 0.581 301 V N 0.278 120.204 119.914 0.019 0.000 3.012 301 V HA 0.283 4.404 4.120 0.001 0.000 0.307 301 V C -1.447 174.684 176.094 0.062 0.000 1.166 301 V CA -0.934 61.392 62.300 0.045 0.000 0.974 301 V CB 2.268 34.134 31.823 0.071 0.000 1.040 301 V HN 0.991 nan 8.190 nan 0.000 0.428 302 N N 6.438 125.193 118.700 0.092 0.000 2.414 302 N HA 0.426 5.166 4.740 0.001 0.000 0.256 302 N C -1.884 173.733 175.510 0.179 0.000 1.029 302 N CA -1.705 51.409 53.050 0.106 0.000 0.948 302 N CB 2.175 40.710 38.487 0.080 0.000 1.102 302 N HN 0.515 nan 8.380 nan 0.000 0.496 303 P HA -0.046 nan 4.420 nan 0.000 0.218 303 P C 0.886 178.219 177.300 0.054 0.000 1.152 303 P CA 0.709 63.862 63.100 0.088 0.000 0.826 303 P CB 0.117 31.795 31.700 -0.038 0.000 0.790 304 A N -0.909 121.910 122.820 -0.002 0.000 2.076 304 A HA -0.192 4.129 4.320 0.001 0.000 0.220 304 A C 2.015 179.642 177.584 0.071 0.000 1.160 304 A CA 1.216 53.228 52.037 -0.042 0.000 0.653 304 A CB -1.671 17.293 19.000 -0.060 0.000 0.801 304 A HN 0.145 nan 8.150 nan 0.000 0.455 305 F N -0.055 119.894 119.950 -0.002 0.000 2.059 305 F HA 0.007 4.535 4.527 0.001 0.000 0.289 305 F C 1.803 177.678 175.800 0.125 0.000 1.128 305 F CA 1.228 59.239 58.000 0.019 0.000 1.181 305 F CB -0.868 38.132 39.000 -0.000 0.000 1.012 305 F HN 0.172 nan 8.300 nan 0.000 0.473 306 L N 0.311 121.544 121.223 0.018 0.000 2.058 306 L HA -0.336 4.004 4.340 0.001 0.000 0.226 306 L C 2.175 179.095 176.870 0.083 0.000 1.089 306 L CA 2.293 57.117 54.840 -0.027 0.000 0.799 306 L CB -1.472 40.729 42.059 0.238 0.000 0.900 306 L HN 0.215 nan 8.230 nan 0.000 0.442 307 F N -0.229 119.724 119.950 0.005 0.000 2.060 307 F HA -0.029 4.499 4.527 0.001 0.000 0.295 307 F C 2.605 178.536 175.800 0.219 0.000 1.120 307 F CA 1.224 59.313 58.000 0.150 0.000 1.205 307 F CB -1.635 37.397 39.000 0.052 0.000 0.986 307 F HN 0.190 nan 8.300 nan 0.000 0.470 308 A N -0.030 122.951 122.820 0.269 0.000 2.104 308 A HA -0.171 4.150 4.320 0.001 0.000 0.223 308 A C 2.327 180.206 177.584 0.491 0.000 1.164 308 A CA 2.001 54.236 52.037 0.329 0.000 0.659 308 A CB -1.244 17.674 19.000 -0.138 0.000 0.808 308 A HN 0.362 nan 8.150 nan 0.000 0.465 309 A N -0.836 122.042 122.820 0.096 0.000 1.850 309 A HA 0.100 4.420 4.320 0.001 0.000 0.212 309 A C 2.181 179.825 177.584 0.101 0.000 1.208 309 A CA 1.438 53.438 52.037 -0.060 0.000 0.609 309 A CB -0.537 18.212 19.000 -0.419 0.000 0.860 309 A HN 0.467 nan 8.150 nan 0.000 0.448 310 M N -1.166 118.495 119.600 0.101 0.000 2.115 310 M HA -0.165 4.315 4.480 0.001 0.000 0.258 310 M C 1.933 178.307 176.300 0.124 0.000 1.071 310 M CA 1.977 57.310 55.300 0.055 0.000 1.100 310 M CB -0.745 31.811 32.600 -0.073 0.000 1.292 310 M HN 0.440 nan 8.290 nan 0.000 0.415 311 F N -0.836 119.198 119.950 0.139 0.000 2.583 311 F HA -0.222 4.305 4.527 0.001 0.000 0.297 311 F C 2.090 177.856 175.800 -0.056 0.000 1.131 311 F CA 0.442 58.498 58.000 0.093 0.000 1.467 311 F CB -0.563 38.585 39.000 0.247 0.000 1.097 311 F HN 0.431 nan 8.300 nan 0.000 0.586 312 W N 0.668 121.939 121.300 -0.049 0.000 2.292 312 W HA -0.382 4.278 4.660 0.000 0.000 0.330 312 W C 1.873 178.142 176.519 -0.416 0.000 1.264 312 W CA 1.978 59.109 57.345 -0.358 0.000 1.235 312 W CB -0.979 28.227 29.460 -0.423 0.000 1.164 312 W HN 0.078 nan 8.180 nan 0.000 0.461 313 Y N 0.534 120.637 120.300 -0.329 0.000 2.165 313 Y HA -0.180 4.371 4.550 0.001 0.000 0.286 313 Y C -0.256 175.286 175.900 -0.598 0.000 1.155 313 Y CA 1.969 59.761 58.100 -0.513 0.000 1.164 313 Y CB -2.493 35.836 38.460 -0.218 0.000 0.978 313 Y HN 0.017 nan 8.280 nan 0.000 0.513 314 P HA -0.214 nan 4.420 nan 0.000 0.215 314 P C 1.942 178.887 177.300 -0.591 0.000 1.157 314 P CA 1.391 64.018 63.100 -0.788 0.000 0.874 314 P CB -0.142 31.195 31.700 -0.606 0.000 0.790 315 L N -1.167 119.696 121.223 -0.600 0.000 2.012 315 L HA -0.161 4.180 4.340 0.001 0.000 0.210 315 L C 2.158 178.586 176.870 -0.736 0.000 1.073 315 L CA 1.835 56.235 54.840 -0.732 0.000 0.748 315 L CB -1.515 39.879 42.059 -1.107 0.000 0.891 315 L HN -0.135 nan 8.230 nan 0.000 0.431 316 L N -0.220 120.514 121.223 -0.815 0.000 2.042 316 L HA -0.230 4.111 4.340 0.001 0.000 0.210 316 L C 2.574 179.260 176.870 -0.306 0.000 1.076 316 L CA 1.954 56.434 54.840 -0.600 0.000 0.749 316 L CB -1.007 40.669 42.059 -0.637 0.000 0.893 316 L HN 0.435 nan 8.230 nan 0.000 0.432 317 E N -1.343 118.690 120.200 -0.278 0.000 2.110 317 E HA -0.166 4.185 4.350 0.001 0.000 0.193 317 E C 1.962 178.512 176.600 -0.083 0.000 0.988 317 E CA 1.707 58.042 56.400 -0.108 0.000 0.804 317 E CB -0.091 29.599 29.700 -0.017 0.000 0.745 317 E HN 0.479 nan 8.360 nan 0.000 0.458 318 T N -0.152 114.300 114.554 -0.169 0.000 2.995 318 T HA -0.008 4.342 4.350 0.001 0.000 0.269 318 T C 1.758 176.359 174.700 -0.165 0.000 1.091 318 T CA 0.838 62.856 62.100 -0.136 0.000 1.128 318 T CB -0.174 68.589 68.868 -0.175 0.000 0.891 318 T HN 0.279 nan 8.240 nan 0.000 0.492 319 A N 1.314 123.997 122.820 -0.229 0.000 1.930 319 A HA -0.108 4.212 4.320 0.001 0.000 0.217 319 A C 2.310 179.873 177.584 -0.036 0.000 1.175 319 A CA 1.546 53.459 52.037 -0.206 0.000 0.627 319 A CB -0.615 18.241 19.000 -0.240 0.000 0.815 319 A HN 0.377 nan 8.150 nan 0.000 0.443 320 Q N 0.209 120.016 119.800 0.013 0.000 1.975 320 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 320 Q C 2.127 178.147 176.000 0.032 0.000 0.990 320 Q CA 2.445 58.284 55.803 0.060 0.000 0.845 320 Q CB -0.323 28.439 28.738 0.040 0.000 0.913 320 Q HN 0.628 nan 8.270 nan 0.000 0.420 321 K N -0.373 120.031 120.400 0.007 0.000 2.009 321 K HA -0.148 4.172 4.320 0.001 0.000 0.210 321 K C 1.925 178.522 176.600 -0.005 0.000 1.049 321 K CA 1.502 57.790 56.287 0.003 0.000 0.929 321 K CB -0.282 32.218 32.500 -0.001 0.000 0.714 321 K HN 0.264 nan 8.250 nan 0.000 0.440 322 I N 1.239 121.792 120.570 -0.028 0.000 2.399 322 I HA -0.266 3.904 4.170 0.001 0.000 0.254 322 I C 2.296 178.405 176.117 -0.014 0.000 1.146 322 I CA 1.464 62.742 61.300 -0.037 0.000 1.412 322 I CB -1.259 36.691 38.000 -0.082 0.000 1.076 322 I HN 0.298 nan 8.210 nan 0.000 0.432 323 A N 0.578 123.406 122.820 0.013 0.000 1.864 323 A HA -0.154 4.166 4.320 0.001 0.000 0.213 323 A C 2.282 179.898 177.584 0.052 0.000 1.266 323 A CA 0.937 53.007 52.037 0.055 0.000 0.612 323 A CB -0.833 18.253 19.000 0.143 0.000 0.940 323 A HN 0.477 nan 8.150 nan 0.000 0.463 324 Q N 0.561 120.392 119.800 0.052 0.000 2.096 324 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 324 Q C 0.885 176.900 176.000 0.024 0.000 0.982 324 Q CA 1.659 57.485 55.803 0.038 0.000 0.850 324 Q CB -0.370 28.387 28.738 0.032 0.000 0.901 324 Q HN 0.711 nan 8.270 nan 0.000 0.422 325 E N 0.234 120.444 120.200 0.018 0.000 2.319 325 E HA 0.109 4.460 4.350 0.001 0.000 0.268 325 E C -0.650 175.955 176.600 0.009 0.000 1.050 325 E CA 0.260 56.666 56.400 0.010 0.000 0.878 325 E CB 0.775 30.477 29.700 0.004 0.000 1.066 325 E HN 0.306 nan 8.360 nan 0.000 0.406 326 S N 1.425 117.129 115.700 0.006 0.000 3.581 326 S HA -0.182 4.288 4.470 0.001 0.000 0.354 326 S C 0.456 175.062 174.600 0.011 0.000 1.059 326 S CA 0.458 58.661 58.200 0.005 0.000 1.060 326 S CB -1.835 61.364 63.200 -0.001 0.000 0.908 326 S HN 0.883 nan 8.310 nan 0.000 0.475 327 G N 0.990 109.800 108.800 0.017 0.000 2.280 327 G HA2 0.236 4.196 3.960 0.001 0.000 0.273 327 G HA3 0.236 4.196 3.960 0.001 0.000 0.273 327 G C 0.093 175.010 174.900 0.028 0.000 0.778 327 G CA 0.866 45.981 45.100 0.026 0.000 1.067 327 G HN 1.076 nan 8.290 nan 0.000 0.325 328 L N 0.050 121.294 121.223 0.036 0.000 2.503 328 L HA 0.867 5.208 4.340 0.001 0.000 0.248 328 L C 0.301 177.210 176.870 0.065 0.000 1.126 328 L CA -1.195 53.669 54.840 0.040 0.000 0.929 328 L CB 1.287 43.361 42.059 0.024 0.000 1.544 328 L HN 0.357 nan 8.230 nan 0.000 0.404 329 T N -1.415 113.183 114.554 0.074 0.000 2.937 329 T HA 0.024 4.375 4.350 0.001 0.000 0.316 329 T C 0.577 175.363 174.700 0.143 0.000 1.079 329 T CA 0.588 62.758 62.100 0.118 0.000 1.131 329 T CB 0.147 69.089 68.868 0.123 0.000 1.000 329 T HN 0.632 nan 8.240 nan 0.000 0.549 330 Y N 2.687 123.043 120.300 0.093 0.000 2.439 330 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 330 Y C 2.423 178.424 175.900 0.169 0.000 1.130 330 Y CA 1.973 60.141 58.100 0.113 0.000 1.254 330 Y CB -0.249 38.268 38.460 0.095 0.000 1.000 330 Y HN 0.968 nan 8.280 nan 0.000 0.554 331 H N -0.511 118.621 119.070 0.103 0.000 2.284 331 H HA -0.123 4.433 4.556 0.001 0.000 0.304 331 H C 1.216 176.563 175.328 0.031 0.000 1.069 331 H CA 1.644 57.721 56.048 0.048 0.000 1.327 331 H CB 0.026 29.827 29.762 0.064 0.000 1.387 331 H HN 0.274 nan 8.280 nan 0.000 0.498 332 D N 0.863 121.181 120.400 -0.138 0.000 2.178 332 D HA -0.099 4.541 4.640 0.001 0.000 0.201 332 D C 2.157 178.381 176.300 -0.126 0.000 0.980 332 D CA 1.005 54.900 54.000 -0.175 0.000 0.842 332 D CB -0.416 40.355 40.800 -0.049 0.000 0.948 332 D HN 0.476 nan 8.370 nan 0.000 0.472 333 A N 0.737 123.489 122.820 -0.113 0.000 1.845 333 A HA -0.168 4.152 4.320 0.001 0.000 0.215 333 A C 2.147 179.616 177.584 -0.191 0.000 1.195 333 A CA 1.081 53.031 52.037 -0.145 0.000 0.616 333 A CB -1.248 17.654 19.000 -0.164 0.000 0.832 333 A HN 0.216 nan 8.150 nan 0.000 0.443 334 F N 0.994 120.670 119.950 -0.456 0.000 2.063 334 F HA -0.291 4.236 4.527 0.001 0.000 0.298 334 F C 2.575 178.245 175.800 -0.216 0.000 1.105 334 F CA 1.956 59.723 58.000 -0.389 0.000 1.215 334 F CB -0.334 38.437 39.000 -0.381 0.000 0.972 334 F HN 0.261 nan 8.300 nan 0.000 0.483 335 A N -0.125 122.738 122.820 0.070 0.000 2.024 335 A HA -0.162 4.158 4.320 0.001 0.000 0.220 335 A C 2.044 179.606 177.584 -0.037 0.000 1.164 335 A CA 1.608 53.665 52.037 0.033 0.000 0.643 335 A CB -0.813 18.133 19.000 -0.089 0.000 0.806 335 A HN 0.419 nan 8.150 nan 0.000 0.451 336 L N -0.833 120.338 121.223 -0.087 0.000 2.023 336 L HA -0.024 4.317 4.340 0.001 0.000 0.205 336 L C 3.039 179.841 176.870 -0.113 0.000 1.073 336 L CA 1.863 56.654 54.840 -0.082 0.000 0.745 336 L CB -1.805 40.207 42.059 -0.079 0.000 0.900 336 L HN 0.414 nan 8.230 nan 0.000 0.435 337 A N -0.567 122.134 122.820 -0.199 0.000 1.958 337 A HA -0.296 4.024 4.320 0.001 0.000 0.221 337 A C 2.361 179.802 177.584 -0.238 0.000 1.178 337 A CA 2.192 54.070 52.037 -0.265 0.000 0.642 337 A CB -0.486 18.248 19.000 -0.444 0.000 0.816 337 A HN 0.392 nan 8.150 nan 0.000 0.453 338 M N -1.219 118.254 119.600 -0.212 0.000 2.084 338 M HA -0.230 4.250 4.480 0.001 0.000 0.259 338 M C 2.103 178.433 176.300 0.051 0.000 1.072 338 M CA 2.307 57.598 55.300 -0.016 0.000 1.107 338 M CB -0.771 31.914 32.600 0.142 0.000 1.299 338 M HN 0.515 nan 8.290 nan 0.000 0.413 339 N N 0.546 119.261 118.700 0.025 0.000 2.060 339 N HA -0.194 4.547 4.740 0.001 0.000 0.195 339 N C 1.162 176.683 175.510 0.018 0.000 1.028 339 N CA 1.880 54.945 53.050 0.025 0.000 0.861 339 N CB -0.247 38.245 38.487 0.008 0.000 1.029 339 N HN 0.294 nan 8.380 nan 0.000 0.428 340 D N -0.344 120.053 120.400 -0.004 0.000 2.077 340 D HA -0.063 4.578 4.640 0.001 0.000 0.196 340 D C 2.122 178.439 176.300 0.029 0.000 0.986 340 D CA 0.688 54.690 54.000 0.003 0.000 0.829 340 D CB -0.754 40.036 40.800 -0.016 0.000 0.983 340 D HN -0.030 nan 8.370 nan 0.000 0.453 341 V N 0.996 120.919 119.914 0.015 0.000 2.317 341 V HA -0.242 3.879 4.120 0.001 0.000 0.251 341 V C 2.373 178.550 176.094 0.138 0.000 1.065 341 V CA 1.271 63.613 62.300 0.070 0.000 1.049 341 V CB -0.381 31.439 31.823 -0.004 0.000 0.651 341 V HN 0.178 nan 8.190 nan 0.000 0.450 342 L N -0.455 120.839 121.223 0.118 0.000 2.156 342 L HA -0.069 4.271 4.340 0.001 0.000 0.208 342 L C 2.004 178.904 176.870 0.049 0.000 1.095 342 L CA 1.676 56.570 54.840 0.090 0.000 0.770 342 L CB -1.242 40.877 42.059 0.100 0.000 0.914 342 L HN 0.362 nan 8.230 nan 0.000 0.439 343 D N -0.078 120.349 120.400 0.046 0.000 2.077 343 D HA -0.234 4.407 4.640 0.001 0.000 0.193 343 D C 2.103 178.427 176.300 0.040 0.000 0.989 343 D CA 1.531 55.547 54.000 0.027 0.000 0.831 343 D CB 0.109 40.921 40.800 0.020 0.000 0.979 343 D HN 0.523 nan 8.370 nan 0.000 0.449 344 E N -0.288 119.949 120.200 0.061 0.000 2.418 344 E HA -0.019 4.331 4.350 0.001 0.000 0.197 344 E C 1.633 178.299 176.600 0.110 0.000 1.026 344 E CA 0.863 57.306 56.400 0.071 0.000 0.862 344 E CB 0.054 29.799 29.700 0.074 0.000 0.799 344 E HN 0.226 nan 8.360 nan 0.000 0.518 345 A N 0.632 123.544 122.820 0.153 0.000 1.903 345 A HA -0.016 4.304 4.320 0.001 0.000 0.213 345 A C 2.165 179.818 177.584 0.115 0.000 1.185 345 A CA 0.678 52.855 52.037 0.233 0.000 0.628 345 A CB -0.716 18.486 19.000 0.337 0.000 0.830 345 A HN 0.494 nan 8.150 nan 0.000 0.446 346 C N -0.387 118.943 119.300 0.050 0.000 2.511 346 C HA 0.148 4.608 4.460 0.001 0.000 0.277 346 C C 2.510 177.494 174.990 -0.009 0.000 1.451 346 C CA 0.563 59.578 59.018 -0.005 0.000 1.735 346 C CB -1.732 25.982 27.740 -0.042 0.000 1.704 346 C HN 0.583 nan 8.230 nan 0.000 0.571 347 R N -0.523 119.986 120.500 0.015 0.000 2.210 347 R HA 0.019 4.360 4.340 0.001 0.000 0.203 347 R C 1.978 178.274 176.300 -0.005 0.000 1.010 347 R CA 1.035 57.137 56.100 0.003 0.000 1.008 347 R CB 0.162 30.472 30.300 0.016 0.000 0.923 347 R HN 0.447 nan 8.270 nan 0.000 0.469 348 S N 0.072 115.770 115.700 -0.004 0.000 2.583 348 S HA 0.204 4.674 4.470 0.001 0.000 0.203 348 S C 0.113 174.692 174.600 -0.035 0.000 0.952 348 S CA -0.231 57.948 58.200 -0.036 0.000 0.887 348 S CB 0.134 63.288 63.200 -0.076 0.000 0.857 348 S HN 0.021 nan 8.310 nan 0.000 0.611 349 L N 2.354 123.560 121.223 -0.029 0.000 2.416 349 L HA 0.358 4.699 4.340 0.001 0.000 0.272 349 L C 0.387 177.284 176.870 0.046 0.000 1.161 349 L CA -0.033 54.857 54.840 0.083 0.000 0.845 349 L CB -0.129 42.076 42.059 0.243 0.000 1.119 349 L HN 0.276 nan 8.230 nan 0.000 0.464 350 A N 6.294 129.116 122.820 0.003 0.000 2.798 350 A HA 0.444 4.765 4.320 0.001 0.000 0.316 350 A C 0.279 177.497 177.584 -0.610 0.000 1.506 350 A CA -0.434 51.489 52.037 -0.190 0.000 1.162 350 A CB -0.670 18.243 19.000 -0.144 0.000 1.138 350 A HN 0.625 nan 8.150 nan 0.000 0.532 351 I N 4.236 124.454 120.570 -0.587 0.000 2.416 351 I HA 0.192 4.363 4.170 0.001 0.000 0.288 351 I C -1.698 174.042 176.117 -0.629 0.000 1.051 351 I CA -1.712 59.017 61.300 -0.951 0.000 1.375 351 I CB 1.064 38.799 38.000 -0.441 0.000 1.407 351 I HN 0.445 nan 8.210 nan 0.000 0.516 352 P HA 0.023 nan 4.420 nan 0.000 0.268 352 P C 0.262 177.419 177.300 -0.239 0.000 1.205 352 P CA -0.253 62.638 63.100 -0.348 0.000 0.771 352 P CB 1.081 32.617 31.700 -0.273 0.000 0.858 353 K N 2.056 122.357 120.400 -0.166 0.000 2.113 353 K HA -0.221 4.100 4.320 0.001 0.000 0.208 353 K C 2.237 178.771 176.600 -0.111 0.000 1.047 353 K CA 1.428 57.641 56.287 -0.123 0.000 0.928 353 K CB -0.091 32.356 32.500 -0.088 0.000 0.716 353 K HN 0.369 nan 8.250 nan 0.000 0.446 354 R N 0.560 120.999 120.500 -0.103 0.000 2.122 354 R HA -0.204 4.137 4.340 0.001 0.000 0.236 354 R C 2.056 178.298 176.300 -0.097 0.000 1.129 354 R CA 1.788 57.839 56.100 -0.082 0.000 0.925 354 R CB -0.379 29.882 30.300 -0.065 0.000 0.850 354 R HN 0.112 nan 8.270 nan 0.000 0.431 355 L N 1.176 122.324 121.223 -0.124 0.000 1.970 355 L HA -0.193 4.147 4.340 0.001 0.000 0.212 355 L C 2.913 179.678 176.870 -0.175 0.000 1.071 355 L CA 2.637 57.391 54.840 -0.143 0.000 0.751 355 L CB -2.006 39.952 42.059 -0.169 0.000 0.889 355 L HN 0.589 nan 8.230 nan 0.000 0.432 356 T N -3.561 110.877 114.554 -0.193 0.000 2.680 356 T HA -0.262 4.089 4.350 0.001 0.000 0.268 356 T C 1.753 176.346 174.700 -0.178 0.000 1.033 356 T CA 2.285 64.267 62.100 -0.196 0.000 1.152 356 T CB -0.822 67.956 68.868 -0.152 0.000 0.859 356 T HN 0.264 nan 8.240 nan 0.000 0.452 357 T N 1.764 116.245 114.554 -0.123 0.000 2.915 357 T HA 0.145 4.496 4.350 0.001 0.000 0.269 357 T C 1.745 176.397 174.700 -0.080 0.000 1.071 357 T CA 0.967 63.019 62.100 -0.080 0.000 1.132 357 T CB -0.331 68.508 68.868 -0.048 0.000 0.878 357 T HN 0.214 nan 8.240 nan 0.000 0.479 358 L N 1.068 122.231 121.223 -0.100 0.000 2.072 358 L HA 0.007 4.348 4.340 0.001 0.000 0.205 358 L C 2.829 179.587 176.870 -0.188 0.000 1.079 358 L CA 1.477 56.264 54.840 -0.089 0.000 0.752 358 L CB -1.441 40.578 42.059 -0.067 0.000 0.906 358 L HN 0.198 nan 8.230 nan 0.000 0.436 359 T N -0.533 113.842 114.554 -0.299 0.000 2.635 359 T HA -0.221 4.130 4.350 0.001 0.000 0.267 359 T C 2.037 176.301 174.700 -0.726 0.000 1.040 359 T CA 1.269 63.010 62.100 -0.599 0.000 1.156 359 T CB -0.261 68.196 68.868 -0.685 0.000 0.863 359 T HN 0.211 nan 8.240 nan 0.000 0.430 360 R N 1.302 121.553 120.500 -0.415 0.000 2.117 360 R HA -0.111 4.229 4.340 0.001 0.000 0.243 360 R C 2.039 178.327 176.300 -0.021 0.000 1.143 360 R CA 1.553 57.571 56.100 -0.138 0.000 0.968 360 R CB -0.728 29.568 30.300 -0.008 0.000 0.863 360 R HN 0.487 nan 8.270 nan 0.000 0.444 361 D N 0.674 121.031 120.400 -0.071 0.000 2.117 361 D HA -0.062 4.579 4.640 0.001 0.000 0.198 361 D C 2.039 178.275 176.300 -0.106 0.000 0.982 361 D CA 0.791 54.768 54.000 -0.038 0.000 0.828 361 D CB -0.259 40.544 40.800 0.003 0.000 0.967 361 D HN 0.208 nan 8.370 nan 0.000 0.464 362 I N -0.024 120.439 120.570 -0.178 0.000 2.335 362 I HA -0.240 3.931 4.170 0.001 0.000 0.251 362 I C 2.091 178.209 176.117 0.001 0.000 1.129 362 I CA 0.865 62.069 61.300 -0.159 0.000 1.402 362 I CB -0.291 37.597 38.000 -0.187 0.000 1.069 362 I HN 0.103 nan 8.210 nan 0.000 0.424 363 W N 1.153 122.496 121.300 0.072 0.000 2.441 363 W HA -0.064 4.596 4.660 0.001 0.000 0.302 363 W C 2.725 179.342 176.519 0.162 0.000 1.191 363 W CA 0.180 57.665 57.345 0.232 0.000 1.327 363 W CB -1.258 28.511 29.460 0.515 0.000 1.128 363 W HN 0.175 nan 8.180 nan 0.000 0.522 364 Q N 0.550 120.554 119.800 0.341 0.000 2.096 364 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 364 Q C 2.264 178.284 176.000 0.033 0.000 0.993 364 Q CA 1.633 57.529 55.803 0.155 0.000 0.862 364 Q CB -1.160 27.659 28.738 0.135 0.000 0.915 364 Q HN 0.390 nan 8.270 nan 0.000 0.416 365 L N 0.863 122.069 121.223 -0.028 0.000 2.191 365 L HA -0.201 4.139 4.340 0.001 0.000 0.212 365 L C 2.399 179.212 176.870 -0.094 0.000 1.103 365 L CA 0.807 55.586 54.840 -0.101 0.000 0.769 365 L CB -0.496 41.436 42.059 -0.211 0.000 0.908 365 L HN 0.220 nan 8.230 nan 0.000 0.438 366 Q N 0.157 119.922 119.800 -0.059 0.000 2.170 366 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 366 Q C 2.290 178.290 176.000 0.001 0.000 0.976 366 Q CA 1.344 57.111 55.803 -0.060 0.000 0.858 366 Q CB -0.232 28.469 28.738 -0.062 0.000 0.907 366 Q HN 0.570 nan 8.270 nan 0.000 0.433 367 L N -0.106 121.098 121.223 -0.031 0.000 2.068 367 L HA -0.046 4.294 4.340 0.001 0.000 0.204 367 L C 2.572 179.439 176.870 -0.005 0.000 1.076 367 L CA 0.733 55.551 54.840 -0.036 0.000 0.753 367 L CB -0.469 41.507 42.059 -0.138 0.000 0.910 367 L HN 0.135 nan 8.230 nan 0.000 0.439 368 R N 0.320 120.816 120.500 -0.007 0.000 2.083 368 R HA -0.138 4.202 4.340 0.001 0.000 0.237 368 R C 2.246 178.592 176.300 0.076 0.000 1.137 368 R CA 1.481 57.595 56.100 0.024 0.000 0.951 368 R CB -0.559 29.760 30.300 0.032 0.000 0.851 368 R HN 0.364 nan 8.270 nan 0.000 0.434 369 M N 0.391 120.031 119.600 0.066 0.000 2.149 369 M HA -0.174 4.307 4.480 0.001 0.000 0.261 369 M C 2.560 179.006 176.300 0.243 0.000 1.064 369 M CA 1.531 56.951 55.300 0.200 0.000 1.102 369 M CB -0.350 32.202 32.600 -0.079 0.000 1.369 369 M HN 0.132 nan 8.290 nan 0.000 0.408 370 S N 0.710 116.474 115.700 0.107 0.000 2.370 370 S HA -0.119 4.351 4.470 0.001 0.000 0.226 370 S C 0.760 175.367 174.600 0.012 0.000 1.033 370 S CA 0.964 59.204 58.200 0.068 0.000 1.011 370 S CB -0.237 62.991 63.200 0.046 0.000 0.852 370 S HN 0.442 nan 8.310 nan 0.000 0.457 371 R N 2.003 122.504 120.500 0.002 0.000 2.459 371 R HA 0.283 4.623 4.340 0.001 0.000 0.301 371 R C -0.319 175.918 176.300 -0.106 0.000 1.286 371 R CA -0.231 55.842 56.100 -0.046 0.000 1.046 371 R CB -0.146 30.136 30.300 -0.031 0.000 1.071 371 R HN 0.111 nan 8.270 nan 0.000 0.512 372 R N 3.209 123.593 120.500 -0.193 0.000 2.485 372 R HA -0.110 4.230 4.340 0.001 0.000 0.304 372 R C 0.126 176.252 176.300 -0.289 0.000 0.934 372 R CA 0.840 56.720 56.100 -0.367 0.000 1.102 372 R CB 0.001 30.051 30.300 -0.415 0.000 0.906 372 R HN 0.756 nan 8.270 nan 0.000 0.407 373 Q N 0.800 120.399 119.800 -0.335 0.000 2.738 373 Q HA 0.529 4.870 4.340 0.001 0.000 0.301 373 Q C -0.499 175.380 176.000 -0.202 0.000 0.901 373 Q CA -0.793 54.891 55.803 -0.200 0.000 0.756 373 Q CB 1.014 29.689 28.738 -0.104 0.000 1.463 373 Q HN 0.420 nan 8.270 nan 0.000 0.432 374 G N 0.942 109.685 108.800 -0.096 0.000 2.992 374 G HA2 0.079 4.039 3.960 0.001 0.000 0.195 374 G HA3 0.079 4.039 3.960 0.001 0.000 0.195 374 G C 0.444 175.342 174.900 -0.003 0.000 2.032 374 G CA -0.069 45.003 45.100 -0.048 0.000 0.831 374 G HN 0.585 nan 8.290 nan 0.000 0.647 375 K N 0.627 121.084 120.400 0.095 0.000 2.218 375 K HA -0.088 4.233 4.320 0.001 0.000 0.205 375 K C 2.318 179.070 176.600 0.253 0.000 1.046 375 K CA 0.930 57.355 56.287 0.230 0.000 0.933 375 K CB -0.100 32.534 32.500 0.225 0.000 0.728 375 K HN 0.200 nan 8.250 nan 0.000 0.454 376 R N 0.373 120.960 120.500 0.145 0.000 2.323 376 R HA 0.086 4.426 4.340 0.001 0.000 0.198 376 R C 2.014 178.415 176.300 0.168 0.000 0.988 376 R CA 0.578 56.777 56.100 0.166 0.000 1.041 376 R CB -0.143 30.230 30.300 0.122 0.000 0.926 376 R HN 0.145 nan 8.270 nan 0.000 0.476 377 A N 0.849 123.704 122.820 0.058 0.000 2.019 377 A HA -0.133 4.188 4.320 0.001 0.000 0.219 377 A C 1.404 179.075 177.584 0.145 0.000 1.164 377 A CA 0.745 52.803 52.037 0.035 0.000 0.644 377 A CB -0.587 18.150 19.000 -0.439 0.000 0.805 377 A HN 0.439 nan 8.150 nan 0.000 0.449 378 W N -0.119 121.349 121.300 0.281 0.000 2.407 378 W HA 0.006 4.666 4.660 0.000 0.000 0.305 378 W C 2.232 178.834 176.519 0.139 0.000 1.196 378 W CA 1.089 58.559 57.345 0.208 0.000 1.311 378 W CB -0.160 29.381 29.460 0.136 0.000 1.135 378 W HN 0.168 nan 8.180 nan 0.000 0.514 379 K N 0.541 121.152 120.400 0.352 0.000 2.113 379 K HA -0.223 4.098 4.320 0.001 0.000 0.208 379 K C 1.891 178.615 176.600 0.208 0.000 1.047 379 K CA 1.461 57.885 56.287 0.229 0.000 0.928 379 K CB -0.373 32.243 32.500 0.193 0.000 0.716 379 K HN 0.175 nan 8.250 nan 0.000 0.446 380 L N 0.359 121.720 121.223 0.230 0.000 2.084 380 L HA -0.089 4.252 4.340 0.001 0.000 0.202 380 L C 2.104 179.061 176.870 0.146 0.000 1.074 380 L CA 0.636 55.613 54.840 0.229 0.000 0.757 380 L CB -0.372 41.840 42.059 0.256 0.000 0.918 380 L HN 0.123 nan 8.230 nan 0.000 0.444 381 L N -0.090 121.169 121.223 0.060 0.000 2.197 381 L HA -0.273 4.068 4.340 0.001 0.000 0.215 381 L C 2.324 179.045 176.870 -0.248 0.000 1.095 381 L CA 1.773 56.418 54.840 -0.326 0.000 0.764 381 L CB -0.490 41.545 42.059 -0.038 0.000 0.897 381 L HN 0.360 nan 8.230 nan 0.000 0.436 382 E N -1.697 118.509 120.200 0.009 0.000 2.158 382 E HA -0.140 4.210 4.350 0.001 0.000 0.191 382 E C 0.741 177.392 176.600 0.085 0.000 0.982 382 E CA 0.088 56.511 56.400 0.038 0.000 0.823 382 E CB -0.097 29.645 29.700 0.069 0.000 0.766 382 E HN 0.432 nan 8.360 nan 0.000 0.468 383 H N 1.419 120.522 119.070 0.055 0.000 3.173 383 H HA -0.072 4.484 4.556 0.001 0.000 0.311 383 H C -1.602 173.785 175.328 0.097 0.000 0.972 383 H CA -0.172 55.927 56.048 0.085 0.000 1.384 383 H CB 1.023 30.855 29.762 0.117 0.000 1.349 383 H HN 0.151 nan 8.280 nan 0.000 0.582 384 P HA -0.126 nan 4.420 nan 0.000 0.220 384 P C 0.787 178.227 177.300 0.233 0.000 1.148 384 P CA 1.171 64.381 63.100 0.182 0.000 0.803 384 P CB 0.512 32.260 31.700 0.079 0.000 0.782 385 K N -1.396 119.233 120.400 0.382 0.000 2.399 385 K HA 0.148 4.469 4.320 0.001 0.000 0.204 385 K C 1.343 177.949 176.600 0.010 0.000 1.023 385 K CA -0.650 55.707 56.287 0.117 0.000 1.127 385 K CB -0.770 31.751 32.500 0.035 0.000 0.856 385 K HN 0.118 nan 8.250 nan 0.000 0.514 386 F N 1.894 121.825 119.950 -0.032 0.000 2.069 386 F HA -0.278 4.249 4.527 0.000 0.000 0.298 386 F C 2.384 178.137 175.800 -0.079 0.000 1.113 386 F CA 1.747 59.692 58.000 -0.092 0.000 1.214 386 F CB 0.041 39.020 39.000 -0.034 0.000 0.978 386 F HN -0.024 nan 8.300 nan 0.000 0.474 387 R N 1.235 121.789 120.500 0.090 0.000 2.136 387 R HA -0.236 4.104 4.340 0.001 0.000 0.242 387 R C 2.293 178.440 176.300 -0.255 0.000 1.131 387 R CA 2.217 58.284 56.100 -0.054 0.000 0.937 387 R CB -1.444 28.878 30.300 0.038 0.000 0.863 387 R HN 0.468 nan 8.270 nan 0.000 0.435 388 A N 0.108 122.776 122.820 -0.253 0.000 1.849 388 A HA -0.133 4.188 4.320 0.001 0.000 0.217 388 A C 2.444 179.840 177.584 -0.312 0.000 1.202 388 A CA 2.584 54.393 52.037 -0.379 0.000 0.629 388 A CB -1.501 17.366 19.000 -0.221 0.000 0.834 388 A HN 0.575 nan 8.150 nan 0.000 0.447 389 A N -1.827 120.824 122.820 -0.283 0.000 1.997 389 A HA -0.220 4.101 4.320 0.001 0.000 0.221 389 A C 2.140 179.479 177.584 -0.408 0.000 1.172 389 A CA 2.045 53.895 52.037 -0.311 0.000 0.645 389 A CB -0.839 17.956 19.000 -0.341 0.000 0.813 389 A HN 0.905 nan 8.150 nan 0.000 0.454 390 Y N 0.610 120.481 120.300 -0.715 0.000 2.263 390 Y HA -0.118 4.432 4.550 0.000 0.000 0.292 390 Y C 1.643 177.334 175.900 -0.349 0.000 1.130 390 Y CA 1.706 59.414 58.100 -0.653 0.000 1.179 390 Y CB -0.071 37.873 38.460 -0.861 0.000 0.998 390 Y HN 0.308 nan 8.280 nan 0.000 0.532 391 D N 0.155 120.367 120.400 -0.313 0.000 2.264 391 D HA -0.131 4.510 4.640 0.001 0.000 0.208 391 D C 2.027 178.275 176.300 -0.087 0.000 0.966 391 D CA 0.820 54.659 54.000 -0.269 0.000 0.864 391 D CB -0.176 40.394 40.800 -0.382 0.000 0.933 391 D HN 0.388 nan 8.370 nan 0.000 0.499 392 L N 0.430 121.626 121.223 -0.045 0.000 2.007 392 L HA -0.048 4.292 4.340 0.001 0.000 0.205 392 L C 2.160 178.872 176.870 -0.263 0.000 1.073 392 L CA 1.276 56.066 54.840 -0.083 0.000 0.744 392 L CB -0.962 40.995 42.059 -0.170 0.000 0.898 392 L HN -0.026 nan 8.230 nan 0.000 0.435 393 L N -0.061 120.961 121.223 -0.334 0.000 2.089 393 L HA -0.254 4.087 4.340 0.001 0.000 0.213 393 L C 2.498 179.197 176.870 -0.284 0.000 1.079 393 L CA 1.994 56.651 54.840 -0.304 0.000 0.758 393 L CB -0.801 41.069 42.059 -0.316 0.000 0.891 393 L HN 0.401 nan 8.230 nan 0.000 0.433 394 A N -0.511 122.071 122.820 -0.398 0.000 1.859 394 A HA -0.238 4.083 4.320 0.001 0.000 0.217 394 A C 2.200 179.701 177.584 -0.138 0.000 1.198 394 A CA 2.293 54.141 52.037 -0.315 0.000 0.629 394 A CB -0.948 17.854 19.000 -0.331 0.000 0.830 394 A HN 0.478 nan 8.150 nan 0.000 0.446 395 L N -1.547 119.618 121.223 -0.097 0.000 2.027 395 L HA -0.165 4.175 4.340 0.001 0.000 0.206 395 L C 2.866 179.734 176.870 -0.004 0.000 1.074 395 L CA 1.569 56.390 54.840 -0.032 0.000 0.745 395 L CB -0.607 41.441 42.059 -0.018 0.000 0.898 395 L HN 0.347 nan 8.230 nan 0.000 0.433 396 R N 0.088 120.560 120.500 -0.047 0.000 2.117 396 R HA -0.187 4.154 4.340 0.001 0.000 0.243 396 R C 2.337 178.697 176.300 0.099 0.000 1.143 396 R CA 1.474 57.611 56.100 0.063 0.000 0.968 396 R CB -0.449 29.844 30.300 -0.011 0.000 0.863 396 R HN 0.398 nan 8.270 nan 0.000 0.444 397 A N 0.510 123.347 122.820 0.028 0.000 1.970 397 A HA -0.136 4.184 4.320 0.001 0.000 0.216 397 A C 1.983 179.591 177.584 0.040 0.000 1.170 397 A CA 1.188 53.248 52.037 0.039 0.000 0.645 397 A CB -0.160 18.848 19.000 0.013 0.000 0.816 397 A HN 0.229 nan 8.150 nan 0.000 0.447 398 E N 0.455 120.670 120.200 0.026 0.000 2.072 398 E HA -0.136 4.214 4.350 0.001 0.000 0.191 398 E C 1.924 178.549 176.600 0.042 0.000 0.985 398 E CA 1.982 58.398 56.400 0.027 0.000 0.801 398 E CB -0.405 29.303 29.700 0.013 0.000 0.750 398 E HN 0.482 nan 8.360 nan 0.000 0.452 399 V N -0.984 118.971 119.914 0.068 0.000 2.346 399 V HA -0.079 4.042 4.120 0.001 0.000 0.244 399 V C 1.762 177.896 176.094 0.067 0.000 1.037 399 V CA 1.871 64.219 62.300 0.078 0.000 1.029 399 V CB -0.851 31.053 31.823 0.136 0.000 0.663 399 V HN 0.162 nan 8.190 nan 0.000 0.454 400 E N 0.393 120.651 120.200 0.097 0.000 2.418 400 E HA 0.007 4.358 4.350 0.001 0.000 0.197 400 E C 0.632 177.260 176.600 0.046 0.000 1.026 400 E CA 0.266 56.708 56.400 0.069 0.000 0.862 400 E CB -0.207 29.561 29.700 0.113 0.000 0.799 400 E HN 0.571 nan 8.360 nan 0.000 0.518 401 R N 0.859 121.386 120.500 0.045 0.000 3.591 401 R HA -0.236 4.105 4.340 0.001 0.000 0.268 401 R C -0.263 176.058 176.300 0.035 0.000 1.102 401 R CA 0.667 56.788 56.100 0.034 0.000 0.732 401 R CB -2.696 27.617 30.300 0.023 0.000 1.117 401 R HN 0.356 nan 8.270 nan 0.000 0.472 402 N N 0.564 119.291 118.700 0.045 0.000 2.421 402 N HA 0.231 4.972 4.740 0.001 0.000 0.260 402 N C 1.296 176.830 175.510 0.041 0.000 1.173 402 N CA 0.439 53.515 53.050 0.043 0.000 0.960 402 N CB 0.688 39.210 38.487 0.058 0.000 1.273 402 N HN 0.346 nan 8.380 nan 0.000 0.497 403 A N 3.347 126.187 122.820 0.033 0.000 2.032 403 A HA -0.199 4.121 4.320 0.001 0.000 0.221 403 A C 1.996 179.602 177.584 0.037 0.000 1.165 403 A CA 1.108 53.165 52.037 0.034 0.000 0.645 403 A CB -0.332 18.684 19.000 0.027 0.000 0.807 403 A HN 0.822 nan 8.150 nan 0.000 0.453 404 E N -0.047 120.172 120.200 0.032 0.000 2.274 404 E HA -0.088 4.262 4.350 0.001 0.000 0.194 404 E C 1.816 178.441 176.600 0.042 0.000 0.996 404 E CA 0.511 56.928 56.400 0.029 0.000 0.840 404 E CB -0.159 29.551 29.700 0.018 0.000 0.772 404 E HN 0.649 nan 8.360 nan 0.000 0.491 405 L N 0.674 121.928 121.223 0.052 0.000 2.049 405 L HA -0.140 4.201 4.340 0.001 0.000 0.203 405 L C 2.923 179.837 176.870 0.073 0.000 1.074 405 L CA 1.460 56.338 54.840 0.064 0.000 0.749 405 L CB -0.665 41.433 42.059 0.065 0.000 0.907 405 L HN 0.245 nan 8.230 nan 0.000 0.439 406 Q N 0.390 120.228 119.800 0.063 0.000 2.248 406 Q HA -0.278 4.063 4.340 0.001 0.000 0.208 406 Q C 2.181 178.240 176.000 0.100 0.000 0.984 406 Q CA 1.472 57.316 55.803 0.068 0.000 0.875 406 Q CB -0.131 28.640 28.738 0.055 0.000 0.910 406 Q HN 0.353 nan 8.270 nan 0.000 0.433 407 R N 0.389 120.942 120.500 0.089 0.000 2.070 407 R HA -0.098 4.243 4.340 0.001 0.000 0.233 407 R C 2.445 178.836 176.300 0.151 0.000 1.137 407 R CA 1.430 57.590 56.100 0.100 0.000 0.945 407 R CB -0.414 29.921 30.300 0.059 0.000 0.845 407 R HN 0.411 nan 8.270 nan 0.000 0.430 408 L N 0.639 121.948 121.223 0.142 0.000 2.263 408 L HA -0.178 4.162 4.340 0.001 0.000 0.216 408 L C 2.250 179.366 176.870 0.410 0.000 1.111 408 L CA 0.813 55.793 54.840 0.233 0.000 0.773 408 L CB -0.062 42.126 42.059 0.214 0.000 0.906 408 L HN 0.146 nan 8.230 nan 0.000 0.439 409 V N -0.596 119.489 119.914 0.286 0.000 2.488 409 V HA -0.222 3.899 4.120 0.001 0.000 0.246 409 V C 2.448 178.763 176.094 0.368 0.000 1.046 409 V CA 1.380 63.857 62.300 0.295 0.000 1.053 409 V CB -0.234 31.652 31.823 0.106 0.000 0.679 409 V HN 0.408 nan 8.190 nan 0.000 0.458 410 K N -1.160 119.407 120.400 0.279 0.000 2.057 410 K HA -0.231 4.090 4.320 0.001 0.000 0.206 410 K C 2.037 178.794 176.600 0.263 0.000 1.050 410 K CA 1.772 58.201 56.287 0.236 0.000 0.935 410 K CB -0.229 32.371 32.500 0.166 0.000 0.715 410 K HN 0.516 nan 8.250 nan 0.000 0.439 411 W N 0.658 122.018 121.300 0.100 0.000 2.329 411 W HA -0.230 4.431 4.660 0.001 0.000 0.324 411 W C 1.665 178.217 176.519 0.056 0.000 1.222 411 W CA 1.977 59.321 57.345 -0.002 0.000 1.270 411 W CB -0.792 28.576 29.460 -0.153 0.000 1.167 411 W HN 0.151 nan 8.180 nan 0.000 0.467 412 W N 0.472 122.095 121.300 0.538 0.000 2.364 412 W HA -0.119 4.543 4.660 0.002 0.000 0.281 412 W C 2.550 179.180 176.519 0.184 0.000 1.219 412 W CA 1.346 58.933 57.345 0.403 0.000 1.220 412 W CB -0.985 28.809 29.460 0.556 0.000 1.127 412 W HN 0.069 nan 8.180 nan 0.000 0.556 413 G N 0.434 109.492 108.800 0.429 0.000 2.459 413 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 413 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 413 G C 1.223 176.159 174.900 0.060 0.000 1.183 413 G CA 1.311 46.545 45.100 0.224 0.000 0.776 413 G HN 0.337 nan 8.290 nan 0.000 0.552 414 E N -0.571 119.630 120.200 0.001 0.000 2.122 414 E HA 0.044 4.394 4.350 0.001 0.000 0.190 414 E C 1.950 178.436 176.600 -0.190 0.000 0.977 414 E CA 0.083 56.423 56.400 -0.100 0.000 0.820 414 E CB -0.171 29.453 29.700 -0.128 0.000 0.770 414 E HN 0.438 nan 8.360 nan 0.000 0.462 415 F N 2.354 122.021 119.950 -0.472 0.000 2.664 415 F HA -0.144 4.383 4.527 0.001 0.000 0.297 415 F C 2.081 177.696 175.800 -0.309 0.000 1.164 415 F CA 1.183 58.825 58.000 -0.597 0.000 1.472 415 F CB 0.180 38.470 39.000 -1.183 0.000 1.108 415 F HN -0.038 nan 8.300 nan 0.000 0.596 416 Q N -0.611 119.106 119.800 -0.138 0.000 2.353 416 Q HA 0.081 4.422 4.340 0.001 0.000 0.240 416 Q C 1.461 177.367 176.000 -0.157 0.000 0.868 416 Q CA 0.901 56.622 55.803 -0.136 0.000 0.944 416 Q CB -0.193 28.557 28.738 0.020 0.000 1.104 416 Q HN 0.336 nan 8.270 nan 0.000 0.531 417 V N -1.469 118.362 119.914 -0.139 0.000 3.125 417 V HA 0.161 4.281 4.120 0.001 0.000 0.249 417 V C 1.194 177.208 176.094 -0.132 0.000 1.113 417 V CA 0.291 62.524 62.300 -0.111 0.000 1.106 417 V CB 0.291 32.071 31.823 -0.072 0.000 0.768 417 V HN 0.303 nan 8.190 nan 0.000 0.468 418 S N 1.492 117.082 115.700 -0.182 0.000 2.566 418 S HA 0.527 4.997 4.470 0.001 0.000 0.280 418 S C 0.300 174.789 174.600 -0.184 0.000 1.343 418 S CA 0.140 58.226 58.200 -0.189 0.000 1.036 418 S CB 0.623 63.673 63.200 -0.251 0.000 0.866 418 S HN 1.344 nan 8.310 nan 0.000 0.526 419 A N 4.267 127.011 122.820 -0.127 0.000 2.279 419 A HA 0.670 4.990 4.320 0.001 0.000 0.303 419 A C -1.510 176.034 177.584 -0.067 0.000 1.108 419 A CA -1.899 50.084 52.037 -0.091 0.000 0.830 419 A CB -0.093 18.870 19.000 -0.063 0.000 1.106 419 A HN 0.685 nan 8.150 nan 0.000 0.493 420 P HA -0.154 nan 4.420 nan 0.000 0.217 420 P C -1.471 175.863 177.300 0.058 0.000 1.151 420 P CA 1.795 64.924 63.100 0.049 0.000 0.849 420 P CB -0.793 30.890 31.700 -0.029 0.000 0.787 421 P HA -0.138 nan 4.420 nan 0.000 0.216 421 P C 1.106 178.420 177.300 0.023 0.000 1.153 421 P CA 1.482 64.591 63.100 0.015 0.000 0.848 421 P CB -0.382 31.315 31.700 -0.006 0.000 0.787 422 D N -0.539 119.855 120.400 -0.011 0.000 2.123 422 D HA -0.119 4.521 4.640 0.001 0.000 0.200 422 D C 1.989 178.264 176.300 -0.041 0.000 0.976 422 D CA 0.962 54.942 54.000 -0.033 0.000 0.831 422 D CB -0.704 40.051 40.800 -0.074 0.000 0.974 422 D HN 0.300 nan 8.370 nan 0.000 0.469 423 Q N 0.568 120.315 119.800 -0.088 0.000 2.297 423 Q HA -0.157 4.184 4.340 0.001 0.000 0.208 423 Q C 2.051 178.112 176.000 0.101 0.000 0.981 423 Q CA 0.972 56.645 55.803 -0.215 0.000 0.876 423 Q CB -0.001 28.503 28.738 -0.391 0.000 0.921 423 Q HN 0.243 nan 8.270 nan 0.000 0.446 424 K N 0.158 120.709 120.400 0.251 0.000 2.044 424 K HA -0.079 4.242 4.320 0.001 0.000 0.204 424 K C 2.092 178.802 176.600 0.182 0.000 1.049 424 K CA 1.131 57.606 56.287 0.312 0.000 0.945 424 K CB -0.212 32.426 32.500 0.231 0.000 0.724 424 K HN 0.247 nan 8.250 nan 0.000 0.440 425 G N 0.855 109.721 108.800 0.111 0.000 2.470 425 G HA2 -0.208 3.752 3.960 0.001 0.000 0.220 425 G HA3 -0.208 3.752 3.960 0.001 0.000 0.220 425 G C 1.314 176.266 174.900 0.087 0.000 1.121 425 G CA 0.401 45.549 45.100 0.080 0.000 0.766 425 G HN 0.231 nan 8.290 nan 0.000 0.553 426 M N -0.101 119.554 119.600 0.091 0.000 2.686 426 M HA 0.226 4.706 4.480 0.001 0.000 0.246 426 M C 0.367 176.799 176.300 0.221 0.000 1.096 426 M CA 0.601 55.974 55.300 0.122 0.000 1.076 426 M CB -0.170 32.441 32.600 0.019 0.000 1.504 426 M HN 0.098 nan 8.290 nan 0.000 0.524 427 L N 0.000 121.321 121.223 0.163 0.000 2.949 427 L HA 0.000 4.341 4.340 0.001 0.000 0.249 427 L CA 0.000 54.916 54.840 0.127 0.000 0.813 427 L CB 0.000 42.132 42.059 0.121 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502