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 3ol6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEIQWMRPSK EVGYPIINAP SKTKLEPSAF HYVFEGVKEP AVLTKNDPRL DATA SEQUENCE KTDFEEAIFS KYVGNKITEV DEYMKEAVDH YAGQLMSLDI NTEQMCLEDA DATA SEQUENCE MYGTDGLEAL DLSTSAGYPY VAMGKKKRDI LNKQTRDTKE MQKLLDTYGI DATA SEQUENCE NLPLVTYVKD ELRSKTKVEQ GKSRLIEASS LNDSVAMRMA FGNLYAAFHK DATA SEQUENCE NPGVITGSAV GCDPDLFWSK IPVLMEEKLF AFDYTGYDAS LSPAWFEALK DATA SEQUENCE MVLEKIGFGD RVDYIDYLNH SHHLYKNKTY CVKGGMPSGC SGTSIFNSMI DATA SEQUENCE NNLIIRTLLL KTYKGIDLDH LKMIAYGDDV IASYPHEVDA SLLAQSGKDY DATA SEQUENCE GLTMTPADKS ATFETVTWEN VTFLKRFFRA DEKYPFLIHP VMPMKEIHES DATA SEQUENCE IRWTKDPRNT QDHVRSLCLL AWHNGEEEYN KFLAKIRSVP IGRALDLPEY DATA SEQUENCE STLYRRWLDS F 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.229 45.100 0.215 0.000 0.502 2 E N 0.851 121.025 120.200 -0.044 0.000 2.422 2 E HA 0.220 4.570 4.350 -0.000 0.000 0.289 2 E C -0.506 175.919 176.600 -0.292 0.000 0.985 2 E CA -0.741 55.607 56.400 -0.087 0.000 0.812 2 E CB 1.985 31.679 29.700 -0.010 0.000 1.226 2 E HN 0.480 nan 8.360 nan 0.000 0.419 3 I N 2.975 123.373 120.570 -0.287 0.000 2.779 3 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 3 I C 1.085 177.078 176.117 -0.206 0.000 1.134 3 I CA 0.200 61.307 61.300 -0.322 0.000 1.398 3 I CB 0.789 38.631 38.000 -0.264 0.000 1.404 3 I HN 0.566 nan 8.210 nan 0.000 0.587 4 Q N 4.658 124.296 119.800 -0.270 0.000 2.245 4 Q HA 0.161 4.501 4.340 -0.000 0.000 0.236 4 Q C -0.499 175.596 176.000 0.158 0.000 0.842 4 Q CA 0.396 56.160 55.803 -0.065 0.000 0.945 4 Q CB 1.665 30.386 28.738 -0.029 0.000 1.122 4 Q HN 0.795 nan 8.270 nan 0.000 0.506 5 W N -1.237 120.028 121.300 -0.058 0.000 3.131 5 W HA 0.518 5.178 4.660 -0.000 0.000 0.346 5 W C -1.866 174.635 176.519 -0.030 0.000 0.986 5 W CA -0.681 56.640 57.345 -0.040 0.000 1.016 5 W CB -0.003 29.449 29.460 -0.013 0.000 1.466 5 W HN -0.254 nan 8.180 nan 0.000 0.546 6 M N 2.200 121.992 119.600 0.322 0.000 2.421 6 M HA 0.610 5.090 4.480 -0.000 0.000 0.287 6 M C -0.909 175.543 176.300 0.252 0.000 1.183 6 M CA -0.648 54.770 55.300 0.197 0.000 0.916 6 M CB 3.604 36.164 32.600 -0.066 0.000 1.701 6 M HN 0.501 nan 8.290 nan 0.000 0.470 7 R N 0.565 121.214 120.500 0.248 0.000 2.725 7 R HA 0.460 4.800 4.340 -0.000 0.000 0.254 7 R C -3.374 173.014 176.300 0.147 0.000 1.076 7 R CA -1.774 54.430 56.100 0.172 0.000 0.940 7 R CB 0.360 30.759 30.300 0.165 0.000 1.260 7 R HN 0.218 nan 8.270 nan 0.000 0.466 8 P HA -0.144 nan 4.420 nan 0.000 0.257 8 P C 0.847 178.206 177.300 0.100 0.000 1.153 8 P CA 0.795 63.939 63.100 0.073 0.000 0.762 8 P CB 0.633 32.360 31.700 0.045 0.000 0.743 9 S N 3.840 119.611 115.700 0.118 0.000 2.469 9 S HA -0.208 4.261 4.470 -0.000 0.000 0.238 9 S C 1.301 175.964 174.600 0.106 0.000 0.998 9 S CA 0.960 59.259 58.200 0.165 0.000 0.957 9 S CB -0.704 62.616 63.200 0.201 0.000 0.764 9 S HN 0.451 nan 8.310 nan 0.000 0.514 10 K N 2.098 122.539 120.400 0.069 0.000 2.074 10 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 10 K C 1.980 178.584 176.600 0.007 0.000 1.048 10 K CA 1.593 57.901 56.287 0.036 0.000 0.926 10 K CB -0.535 31.982 32.500 0.029 0.000 0.713 10 K HN 0.489 nan 8.250 nan 0.000 0.444 11 E N 0.959 121.165 120.200 0.011 0.000 2.171 11 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 11 E C 1.631 178.200 176.600 -0.051 0.000 0.997 11 E CA 1.576 57.966 56.400 -0.017 0.000 0.810 11 E CB -0.073 29.620 29.700 -0.011 0.000 0.738 11 E HN 0.249 nan 8.360 nan 0.000 0.467 12 V N -0.701 119.183 119.914 -0.050 0.000 3.528 12 V HA 0.263 4.383 4.120 -0.000 0.000 0.294 12 V C 1.062 176.986 176.094 -0.285 0.000 1.404 12 V CA 0.315 62.532 62.300 -0.138 0.000 1.065 12 V CB 0.453 32.235 31.823 -0.069 0.000 0.904 12 V HN 0.339 nan 8.190 nan 0.000 0.435 13 G N 0.082 108.776 108.800 -0.177 0.000 2.212 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.255 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.255 13 G C -0.431 174.364 174.900 -0.175 0.000 1.062 13 G CA -0.131 44.867 45.100 -0.171 0.000 0.815 13 G HN 0.384 nan 8.290 nan 0.000 0.497 14 Y N -0.372 119.949 120.300 0.035 0.000 2.446 14 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 14 Y C -1.775 174.155 175.900 0.049 0.000 1.055 14 Y CA -2.956 55.165 58.100 0.035 0.000 1.101 14 Y CB 1.657 40.089 38.460 -0.047 0.000 1.221 14 Y HN 0.019 nan 8.280 nan 0.000 0.460 15 P HA 0.177 nan 4.420 nan 0.000 0.272 15 P C -0.234 177.136 177.300 0.118 0.000 1.240 15 P CA -0.218 62.984 63.100 0.170 0.000 0.791 15 P CB 0.931 32.736 31.700 0.175 0.000 0.978 16 I N 1.220 121.839 120.570 0.082 0.000 2.581 16 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 16 I C 0.089 176.236 176.117 0.051 0.000 1.047 16 I CA -0.165 61.164 61.300 0.049 0.000 1.374 16 I CB 0.326 38.347 38.000 0.035 0.000 1.423 16 I HN 0.132 nan 8.210 nan 0.000 0.549 17 I N 5.673 126.259 120.570 0.027 0.000 2.465 17 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 17 I C -0.428 175.726 176.117 0.061 0.000 1.014 17 I CA -0.620 60.710 61.300 0.051 0.000 1.093 17 I CB 1.636 39.656 38.000 0.033 0.000 1.267 17 I HN 0.430 nan 8.210 nan 0.000 0.431 18 N N 4.898 123.659 118.700 0.102 0.000 2.767 18 N HA 0.425 5.165 4.740 -0.000 0.000 0.238 18 N C -0.138 175.471 175.510 0.166 0.000 1.083 18 N CA -0.155 52.957 53.050 0.104 0.000 0.964 18 N CB 0.661 39.199 38.487 0.084 0.000 1.252 18 N HN 0.752 nan 8.380 nan 0.000 0.512 19 A N 3.173 126.110 122.820 0.195 0.000 2.520 19 A HA 0.274 4.594 4.320 -0.000 0.000 0.235 19 A C -1.857 175.831 177.584 0.174 0.000 1.065 19 A CA -0.528 51.678 52.037 0.281 0.000 0.764 19 A CB -0.290 18.899 19.000 0.316 0.000 1.002 19 A HN 0.509 nan 8.150 nan 0.000 0.502 20 P HA 0.366 nan 4.420 nan 0.000 0.276 20 P C 0.412 177.767 177.300 0.092 0.000 1.252 20 P CA -0.014 63.139 63.100 0.087 0.000 0.802 20 P CB 1.140 32.870 31.700 0.049 0.000 1.035 21 S N -2.281 113.456 115.700 0.062 0.000 2.787 21 S HA 0.215 4.684 4.470 -0.000 0.000 0.255 21 S C 0.091 174.707 174.600 0.027 0.000 1.051 21 S CA -0.391 57.841 58.200 0.054 0.000 1.124 21 S CB -0.108 63.122 63.200 0.050 0.000 1.104 21 S HN 0.273 nan 8.310 nan 0.000 0.623 22 K N 1.906 122.321 120.400 0.025 0.000 2.159 22 K HA 0.501 4.820 4.320 -0.000 0.000 0.266 22 K C -0.124 176.483 176.600 0.012 0.000 0.975 22 K CA -0.440 55.857 56.287 0.016 0.000 0.865 22 K CB 1.451 33.962 32.500 0.020 0.000 1.087 22 K HN 0.078 nan 8.250 nan 0.000 0.446 23 T N 0.881 115.438 114.554 0.005 0.000 2.791 23 T HA -0.031 4.319 4.350 -0.000 0.000 0.323 23 T C 0.854 175.564 174.700 0.017 0.000 1.082 23 T CA 0.499 62.599 62.100 -0.001 0.000 1.084 23 T CB 0.414 69.274 68.868 -0.013 0.000 0.992 23 T HN 0.634 nan 8.240 nan 0.000 0.547 24 K N 1.376 121.785 120.400 0.014 0.000 2.373 24 K HA 0.344 4.663 4.320 -0.000 0.000 0.200 24 K C -0.023 176.614 176.600 0.062 0.000 1.054 24 K CA -0.067 56.238 56.287 0.030 0.000 1.065 24 K CB 0.283 32.789 32.500 0.012 0.000 0.886 24 K HN 0.510 nan 8.250 nan 0.000 0.546 25 L N 3.428 124.692 121.223 0.069 0.000 2.313 25 L HA 0.155 4.494 4.340 -0.000 0.000 0.282 25 L C 0.182 177.245 176.870 0.323 0.000 1.092 25 L CA -0.034 54.907 54.840 0.168 0.000 0.831 25 L CB 0.541 42.620 42.059 0.034 0.000 1.159 25 L HN 0.189 nan 8.230 nan 0.000 0.442 26 E N 4.372 124.781 120.200 0.348 0.000 2.281 26 E HA 0.594 4.944 4.350 -0.000 0.000 0.262 26 E C -2.810 173.901 176.600 0.185 0.000 0.933 26 E CA -2.674 53.894 56.400 0.279 0.000 0.809 26 E CB 1.690 31.460 29.700 0.117 0.000 1.242 26 E HN 0.155 nan 8.360 nan 0.000 0.418 27 P HA 0.004 nan 4.420 nan 0.000 0.267 27 P C -0.581 176.595 177.300 -0.208 0.000 1.200 27 P CA 0.078 62.853 63.100 -0.541 0.000 0.772 27 P CB 0.852 32.029 31.700 -0.872 0.000 0.855 28 S N 1.024 116.637 115.700 -0.144 0.000 2.693 28 S HA 0.448 4.918 4.470 -0.000 0.000 0.276 28 S C 1.469 176.019 174.600 -0.084 0.000 1.192 28 S CA -0.099 58.095 58.200 -0.010 0.000 0.994 28 S CB 0.456 63.735 63.200 0.132 0.000 1.012 28 S HN 0.419 nan 8.310 nan 0.000 0.550 29 A N 1.318 124.025 122.820 -0.189 0.000 2.186 29 A HA 0.039 4.358 4.320 -0.000 0.000 0.219 29 A C 0.636 177.914 177.584 -0.511 0.000 1.159 29 A CA 1.394 53.173 52.037 -0.431 0.000 0.680 29 A CB -0.595 17.987 19.000 -0.697 0.000 0.787 29 A HN 0.686 nan 8.150 nan 0.000 0.467 30 F N -2.487 117.478 119.950 0.024 0.000 2.735 30 F HA 0.249 4.776 4.527 -0.000 0.000 0.304 30 F C 1.325 177.133 175.800 0.015 0.000 1.119 30 F CA -0.274 57.770 58.000 0.072 0.000 1.280 30 F CB -0.505 38.606 39.000 0.185 0.000 0.994 30 F HN 0.349 nan 8.300 nan 0.000 0.520 31 H N -1.168 117.819 119.070 -0.139 0.000 2.457 31 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 31 H C 1.177 176.164 175.328 -0.569 0.000 1.064 31 H CA 2.121 57.876 56.048 -0.488 0.000 1.330 31 H CB 0.178 29.428 29.762 -0.854 0.000 1.395 31 H HN 0.355 nan 8.280 nan 0.000 0.541 32 Y N -2.296 118.046 120.300 0.070 0.000 2.535 32 Y HA 0.070 4.620 4.550 -0.000 0.000 0.266 32 Y C 2.290 178.159 175.900 -0.051 0.000 1.088 32 Y CA 0.264 58.373 58.100 0.014 0.000 1.285 32 Y CB 0.341 38.807 38.460 0.010 0.000 1.166 32 Y HN -0.011 nan 8.280 nan 0.000 0.525 33 V N -0.044 119.896 119.914 0.042 0.000 2.252 33 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 33 V C 0.425 176.294 176.094 -0.375 0.000 1.056 33 V CA 1.563 63.742 62.300 -0.202 0.000 1.022 33 V CB -0.622 31.033 31.823 -0.281 0.000 0.641 33 V HN 0.086 nan 8.190 nan 0.000 0.445 34 F N -0.670 119.240 119.950 -0.067 0.000 2.458 34 F HA 0.494 5.021 4.527 -0.000 0.000 0.330 34 F C 0.585 176.298 175.800 -0.146 0.000 1.082 34 F CA -0.958 56.945 58.000 -0.162 0.000 0.995 34 F CB 0.759 39.649 39.000 -0.183 0.000 1.170 34 F HN -0.076 nan 8.300 nan 0.000 0.478 35 E N 0.916 121.154 120.200 0.062 0.000 2.345 35 E HA 0.667 5.017 4.350 -0.000 0.000 0.259 35 E C 0.039 176.680 176.600 0.067 0.000 1.117 35 E CA -0.308 56.117 56.400 0.041 0.000 0.913 35 E CB 1.637 31.363 29.700 0.044 0.000 1.057 35 E HN 0.841 nan 8.360 nan 0.000 0.432 36 G N -1.116 107.716 108.800 0.054 0.000 2.411 36 G HA2 0.272 4.231 3.960 -0.000 0.000 0.295 36 G HA3 0.272 4.231 3.960 -0.000 0.000 0.295 36 G C -0.167 174.787 174.900 0.090 0.000 1.542 36 G CA -0.087 45.064 45.100 0.084 0.000 0.814 36 G HN 0.352 nan 8.290 nan 0.000 0.557 37 V N -2.477 117.493 119.914 0.094 0.000 3.645 37 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 37 V C 0.605 176.753 176.094 0.090 0.000 1.356 37 V CA 0.425 62.777 62.300 0.087 0.000 1.051 37 V CB -0.286 31.573 31.823 0.060 0.000 0.828 37 V HN 0.456 nan 8.190 nan 0.000 0.441 38 K N 1.997 122.452 120.400 0.092 0.000 2.098 38 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 38 K C -0.348 176.256 176.600 0.006 0.000 0.999 38 K CA -0.168 56.130 56.287 0.017 0.000 0.924 38 K CB 1.103 33.577 32.500 -0.044 0.000 1.028 38 K HN 0.766 nan 8.250 nan 0.000 0.466 39 E N 0.462 120.557 120.200 -0.175 0.000 2.430 39 E HA 0.345 4.694 4.350 -0.000 0.000 0.279 39 E C -2.983 173.344 176.600 -0.455 0.000 1.003 39 E CA -2.568 53.596 56.400 -0.394 0.000 0.801 39 E CB 1.107 30.793 29.700 -0.024 0.000 1.313 39 E HN 0.110 nan 8.360 nan 0.000 0.459 40 P HA 0.004 nan 4.420 nan 0.000 0.266 40 P C -0.812 176.369 177.300 -0.199 0.000 1.193 40 P CA 0.411 63.297 63.100 -0.356 0.000 0.770 40 P CB 0.453 31.993 31.700 -0.267 0.000 0.836 41 A N 2.991 125.721 122.820 -0.150 0.000 2.271 41 A HA 0.363 4.683 4.320 -0.000 0.000 0.288 41 A C -0.245 177.283 177.584 -0.093 0.000 1.094 41 A CA -0.572 51.407 52.037 -0.097 0.000 0.828 41 A CB 0.177 19.138 19.000 -0.065 0.000 1.091 41 A HN 0.377 nan 8.150 nan 0.000 0.493 42 V N 1.659 121.512 119.914 -0.103 0.000 2.540 42 V HA -0.014 4.106 4.120 -0.000 0.000 0.297 42 V C 0.807 176.758 176.094 -0.239 0.000 1.024 42 V CA 0.278 62.434 62.300 -0.240 0.000 1.105 42 V CB 0.136 31.715 31.823 -0.406 0.000 0.938 42 V HN 0.757 nan 8.190 nan 0.000 0.482 43 L N 4.159 125.245 121.223 -0.229 0.000 2.515 43 L HA 0.206 4.546 4.340 -0.000 0.000 0.223 43 L C 1.167 177.981 176.870 -0.092 0.000 1.079 43 L CA 1.081 55.877 54.840 -0.074 0.000 0.857 43 L CB -0.034 42.017 42.059 -0.014 0.000 1.050 43 L HN 0.995 nan 8.230 nan 0.000 0.476 44 T N -5.003 109.347 114.554 -0.341 0.000 2.838 44 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 44 T C 0.712 175.149 174.700 -0.438 0.000 1.113 44 T CA -0.738 61.241 62.100 -0.202 0.000 1.008 44 T CB 1.634 70.468 68.868 -0.055 0.000 1.259 44 T HN 0.059 nan 8.240 nan 0.000 0.520 45 K N 0.518 120.895 120.400 -0.039 0.000 2.167 45 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 45 K C 0.435 177.018 176.600 -0.028 0.000 1.052 45 K CA 0.579 56.886 56.287 0.035 0.000 0.956 45 K CB -0.387 32.236 32.500 0.204 0.000 0.735 45 K HN 0.465 nan 8.250 nan 0.000 0.451 46 N N 2.586 121.270 118.700 -0.027 0.000 2.683 46 N HA -0.021 4.719 4.740 -0.000 0.000 0.256 46 N C -0.826 174.652 175.510 -0.054 0.000 1.270 46 N CA 0.354 53.390 53.050 -0.023 0.000 0.954 46 N CB -0.167 38.318 38.487 -0.002 0.000 1.289 46 N HN 0.246 nan 8.380 nan 0.000 0.508 47 D N 0.615 120.958 120.400 -0.096 0.000 2.233 47 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 47 D C -1.659 174.604 176.300 -0.061 0.000 1.074 47 D CA -1.921 52.017 54.000 -0.103 0.000 0.838 47 D CB 2.439 43.126 40.800 -0.188 0.000 1.124 47 D HN -0.079 nan 8.370 nan 0.000 0.475 48 P HA -0.074 nan 4.420 nan 0.000 0.216 48 P C 0.884 178.177 177.300 -0.012 0.000 1.150 48 P CA 1.008 64.100 63.100 -0.015 0.000 0.837 48 P CB 0.260 31.957 31.700 -0.005 0.000 0.786 49 R N -1.132 119.355 120.500 -0.021 0.000 2.307 49 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 49 R C 0.626 176.920 176.300 -0.010 0.000 1.000 49 R CA 0.005 56.099 56.100 -0.011 0.000 1.023 49 R CB -0.621 29.671 30.300 -0.014 0.000 0.908 49 R HN 0.253 nan 8.270 nan 0.000 0.473 50 L N 2.011 123.222 121.223 -0.020 0.000 2.462 50 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 50 L C 1.135 178.016 176.870 0.018 0.000 1.166 50 L CA 0.373 55.212 54.840 -0.002 0.000 0.880 50 L CB 0.591 42.646 42.059 -0.007 0.000 1.142 50 L HN 0.030 nan 8.230 nan 0.000 0.473 51 K N 2.166 122.583 120.400 0.028 0.000 2.593 51 K HA 0.205 4.525 4.320 -0.000 0.000 0.208 51 K C -0.248 176.374 176.600 0.037 0.000 1.051 51 K CA 0.054 56.358 56.287 0.029 0.000 1.111 51 K CB 0.484 32.999 32.500 0.025 0.000 0.849 51 K HN 0.715 nan 8.250 nan 0.000 0.479 52 T N -1.135 113.448 114.554 0.048 0.000 2.672 52 T HA -0.035 4.315 4.350 -0.000 0.000 0.302 52 T C -2.164 172.586 174.700 0.084 0.000 1.863 52 T CA -0.803 61.331 62.100 0.057 0.000 0.979 52 T CB 0.887 69.787 68.868 0.053 0.000 1.905 52 T HN 0.198 nan 8.240 nan 0.000 0.507 53 D N 0.857 121.309 120.400 0.087 0.000 2.351 53 D HA 0.398 5.038 4.640 -0.000 0.000 0.251 53 D C 0.760 177.163 176.300 0.173 0.000 1.137 53 D CA -0.290 53.781 54.000 0.118 0.000 0.879 53 D CB 0.485 41.339 40.800 0.089 0.000 1.181 53 D HN 0.328 nan 8.370 nan 0.000 0.448 54 F N 2.970 122.938 119.950 0.031 0.000 2.009 54 F HA -0.044 4.483 4.527 -0.000 0.000 0.293 54 F C 1.869 177.688 175.800 0.032 0.000 1.156 54 F CA 1.473 59.486 58.000 0.021 0.000 1.168 54 F CB -0.420 38.599 39.000 0.032 0.000 0.981 54 F HN 0.547 nan 8.300 nan 0.000 0.475 55 E N -0.170 120.000 120.200 -0.049 0.000 2.219 55 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 55 E C 2.117 178.740 176.600 0.038 0.000 0.998 55 E CA 1.354 57.706 56.400 -0.079 0.000 0.818 55 E CB -0.338 29.477 29.700 0.192 0.000 0.741 55 E HN 0.611 nan 8.360 nan 0.000 0.477 56 E N 0.377 120.593 120.200 0.027 0.000 2.107 56 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 56 E C 2.007 178.597 176.600 -0.018 0.000 0.982 56 E CA 0.797 57.219 56.400 0.037 0.000 0.809 56 E CB 0.031 29.754 29.700 0.039 0.000 0.756 56 E HN 0.215 nan 8.360 nan 0.000 0.459 57 A N 1.634 124.409 122.820 -0.076 0.000 1.929 57 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 57 A C 2.223 179.669 177.584 -0.230 0.000 1.176 57 A CA 1.180 53.156 52.037 -0.101 0.000 0.628 57 A CB -0.707 18.276 19.000 -0.027 0.000 0.816 57 A HN 0.514 nan 8.150 nan 0.000 0.444 58 I N -4.800 115.492 120.570 -0.464 0.000 2.439 58 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 58 I C 1.570 177.274 176.117 -0.688 0.000 1.139 58 I CA 1.412 62.311 61.300 -0.668 0.000 1.438 58 I CB -0.374 36.987 38.000 -1.064 0.000 1.085 58 I HN 0.103 nan 8.210 nan 0.000 0.427 59 F N 1.647 121.416 119.950 -0.303 0.000 2.765 59 F HA 0.145 4.672 4.527 -0.000 0.000 0.302 59 F C 2.692 178.395 175.800 -0.162 0.000 1.111 59 F CA 0.579 58.443 58.000 -0.227 0.000 1.359 59 F CB -0.366 38.511 39.000 -0.206 0.000 1.097 59 F HN 0.160 nan 8.300 nan 0.000 0.577 60 S N 1.230 116.894 115.700 -0.060 0.000 2.442 60 S HA -0.217 4.253 4.470 -0.000 0.000 0.236 60 S C 2.063 176.620 174.600 -0.073 0.000 1.007 60 S CA 1.410 59.586 58.200 -0.039 0.000 0.965 60 S CB -0.355 62.814 63.200 -0.052 0.000 0.773 60 S HN 0.606 nan 8.310 nan 0.000 0.504 61 K N -0.528 119.750 120.400 -0.203 0.000 2.217 61 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 61 K C -0.118 176.373 176.600 -0.183 0.000 1.051 61 K CA 0.533 56.681 56.287 -0.232 0.000 0.952 61 K CB -0.617 31.678 32.500 -0.342 0.000 0.736 61 K HN 0.374 nan 8.250 nan 0.000 0.453 62 Y N 2.867 123.170 120.300 0.006 0.000 2.559 62 Y HA 0.011 4.561 4.550 -0.000 0.000 0.344 62 Y C 1.118 177.028 175.900 0.015 0.000 1.257 62 Y CA -0.913 57.194 58.100 0.011 0.000 1.839 62 Y CB -0.208 38.254 38.460 0.003 0.000 1.648 62 Y HN -0.012 nan 8.280 nan 0.000 0.445 63 V N 0.285 120.284 119.914 0.142 0.000 3.620 63 V HA 0.510 4.630 4.120 -0.000 0.000 0.286 63 V C 1.085 177.237 176.094 0.097 0.000 1.288 63 V CA 0.120 62.479 62.300 0.097 0.000 1.178 63 V CB -1.130 30.738 31.823 0.075 0.000 0.986 63 V HN 0.888 nan 8.190 nan 0.000 0.431 64 G N 0.671 109.537 108.800 0.110 0.000 2.712 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.683 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.683 64 G C -0.841 174.117 174.900 0.096 0.000 1.320 64 G CA -0.294 44.857 45.100 0.086 0.000 0.847 64 G HN 0.492 nan 8.290 nan 0.000 0.553 65 N N 0.087 118.836 118.700 0.082 0.000 2.443 65 N HA 0.367 5.106 4.740 -0.000 0.000 0.269 65 N C 0.994 176.553 175.510 0.081 0.000 0.985 65 N CA -0.541 52.566 53.050 0.096 0.000 0.921 65 N CB 1.844 40.382 38.487 0.086 0.000 1.195 65 N HN 0.687 nan 8.380 nan 0.000 0.492 66 K N 2.239 122.699 120.400 0.099 0.000 2.167 66 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 66 K C 0.685 177.312 176.600 0.045 0.000 1.052 66 K CA 1.005 57.336 56.287 0.072 0.000 0.956 66 K CB 0.271 32.827 32.500 0.094 0.000 0.735 66 K HN 0.706 nan 8.250 nan 0.000 0.451 67 I N -4.186 116.419 120.570 0.058 0.000 3.174 67 I HA 0.404 4.574 4.170 -0.000 0.000 0.313 67 I C -0.115 176.005 176.117 0.005 0.000 1.155 67 I CA -0.719 60.587 61.300 0.009 0.000 0.977 67 I CB 2.359 40.344 38.000 -0.024 0.000 1.248 67 I HN -0.048 nan 8.210 nan 0.000 0.453 68 T N -2.855 111.686 114.554 -0.022 0.000 3.147 68 T HA 0.314 4.664 4.350 -0.000 0.000 0.275 68 T C 0.145 174.826 174.700 -0.033 0.000 0.879 68 T CA -0.220 61.873 62.100 -0.011 0.000 0.863 68 T CB 0.154 69.025 68.868 0.005 0.000 1.236 68 T HN 0.655 nan 8.240 nan 0.000 0.582 69 E N 1.384 121.552 120.200 -0.052 0.000 2.221 69 E HA 0.570 4.920 4.350 -0.000 0.000 0.268 69 E C -1.026 175.525 176.600 -0.081 0.000 0.933 69 E CA -0.780 55.589 56.400 -0.051 0.000 0.809 69 E CB 2.992 32.670 29.700 -0.037 0.000 1.190 69 E HN 0.066 nan 8.360 nan 0.000 0.406 70 V N 3.106 122.979 119.914 -0.068 0.000 2.304 70 V HA 0.018 4.138 4.120 -0.000 0.000 0.262 70 V C 0.145 176.217 176.094 -0.037 0.000 1.061 70 V CA -0.662 61.588 62.300 -0.083 0.000 0.872 70 V CB -0.187 31.598 31.823 -0.063 0.000 1.077 70 V HN 0.631 nan 8.190 nan 0.000 0.480 71 D N 2.663 123.059 120.400 -0.006 0.000 2.349 71 D HA 0.010 4.650 4.640 -0.000 0.000 0.239 71 D C 0.884 177.184 176.300 -0.001 0.000 1.315 71 D CA -0.277 53.732 54.000 0.015 0.000 0.937 71 D CB 0.932 41.783 40.800 0.085 0.000 1.133 71 D HN 0.463 nan 8.370 nan 0.000 0.489 72 E N -1.337 118.811 120.200 -0.087 0.000 2.358 72 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 72 E C 1.318 177.833 176.600 -0.142 0.000 1.010 72 E CA 0.406 56.719 56.400 -0.145 0.000 0.856 72 E CB -0.162 29.404 29.700 -0.224 0.000 0.795 72 E HN 0.524 nan 8.360 nan 0.000 0.504 73 Y N 0.282 120.623 120.300 0.069 0.000 2.206 73 Y HA -0.119 4.430 4.550 -0.000 0.000 0.292 73 Y C 2.407 178.349 175.900 0.069 0.000 1.123 73 Y CA 0.710 58.856 58.100 0.077 0.000 1.142 73 Y CB -0.174 38.351 38.460 0.109 0.000 1.006 73 Y HN -0.035 nan 8.280 nan 0.000 0.518 74 M N 0.205 119.925 119.600 0.201 0.000 2.082 74 M HA -0.312 4.168 4.480 -0.000 0.000 0.258 74 M C 2.132 178.495 176.300 0.105 0.000 1.069 74 M CA 1.913 57.273 55.300 0.100 0.000 1.102 74 M CB -0.424 32.137 32.600 -0.065 0.000 1.336 74 M HN 0.097 nan 8.290 nan 0.000 0.404 75 K N 0.061 120.503 120.400 0.069 0.000 2.063 75 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 75 K C 1.945 178.600 176.600 0.093 0.000 1.048 75 K CA 1.635 57.959 56.287 0.061 0.000 0.928 75 K CB -0.096 32.418 32.500 0.023 0.000 0.713 75 K HN 0.356 nan 8.250 nan 0.000 0.442 76 E N -0.234 120.028 120.200 0.103 0.000 2.107 76 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 76 E C 1.786 178.495 176.600 0.181 0.000 0.982 76 E CA 0.729 57.206 56.400 0.128 0.000 0.809 76 E CB -0.003 29.768 29.700 0.118 0.000 0.756 76 E HN 0.331 nan 8.360 nan 0.000 0.459 77 A N 0.920 123.854 122.820 0.191 0.000 1.852 77 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 77 A C 2.400 180.142 177.584 0.263 0.000 1.215 77 A CA 2.048 54.219 52.037 0.223 0.000 0.641 77 A CB -1.253 17.875 19.000 0.213 0.000 0.838 77 A HN 0.214 nan 8.150 nan 0.000 0.450 78 V N 0.619 120.669 119.914 0.227 0.000 2.252 78 V HA -0.392 3.728 4.120 -0.000 0.000 0.255 78 V C 2.268 178.483 176.094 0.201 0.000 1.071 78 V CA 2.770 65.202 62.300 0.219 0.000 1.050 78 V CB -1.099 30.817 31.823 0.155 0.000 0.654 78 V HN 0.605 nan 8.190 nan 0.000 0.448 79 D N -1.909 118.595 120.400 0.173 0.000 2.144 79 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 79 D C 2.104 178.504 176.300 0.167 0.000 0.984 79 D CA 1.358 55.444 54.000 0.143 0.000 0.834 79 D CB -0.328 40.545 40.800 0.122 0.000 0.955 79 D HN 0.623 nan 8.370 nan 0.000 0.465 80 H N -0.983 118.169 119.070 0.137 0.000 2.333 80 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 80 H C 1.923 177.369 175.328 0.198 0.000 1.075 80 H CA 1.073 57.207 56.048 0.143 0.000 1.348 80 H CB -0.123 29.724 29.762 0.142 0.000 1.393 80 H HN 0.130 nan 8.280 nan 0.000 0.509 81 Y N 1.401 121.734 120.300 0.056 0.000 2.145 81 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 81 Y C 2.749 178.643 175.900 -0.010 0.000 1.145 81 Y CA 1.615 59.723 58.100 0.014 0.000 1.148 81 Y CB -0.986 37.543 38.460 0.114 0.000 0.981 81 Y HN 0.281 nan 8.280 nan 0.000 0.507 82 A N -0.185 122.623 122.820 -0.021 0.000 1.978 82 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 82 A C 2.527 180.047 177.584 -0.107 0.000 1.170 82 A CA 1.756 53.733 52.037 -0.100 0.000 0.636 82 A CB -1.598 17.406 19.000 0.008 0.000 0.810 82 A HN 0.573 nan 8.150 nan 0.000 0.448 83 G N -1.296 107.453 108.800 -0.084 0.000 2.408 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 83 G C 1.614 176.437 174.900 -0.129 0.000 1.150 83 G CA 0.951 45.998 45.100 -0.087 0.000 0.776 83 G HN 0.608 nan 8.290 nan 0.000 0.542 84 Q N -0.450 119.236 119.800 -0.189 0.000 2.046 84 Q HA 0.084 4.423 4.340 -0.000 0.000 0.200 84 Q C 2.684 178.584 176.000 -0.167 0.000 0.975 84 Q CA 0.771 56.475 55.803 -0.166 0.000 0.836 84 Q CB -0.210 28.452 28.738 -0.127 0.000 0.896 84 Q HN 0.438 nan 8.270 nan 0.000 0.428 85 L N 0.020 121.093 121.223 -0.250 0.000 2.079 85 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 85 L C 2.409 179.205 176.870 -0.123 0.000 1.081 85 L CA 0.669 55.367 54.840 -0.236 0.000 0.752 85 L CB -0.466 41.415 42.059 -0.298 0.000 0.896 85 L HN 0.387 nan 8.230 nan 0.000 0.433 86 M N -0.044 119.502 119.600 -0.091 0.000 2.267 86 M HA -0.154 4.325 4.480 -0.000 0.000 0.263 86 M C 2.573 178.849 176.300 -0.041 0.000 1.063 86 M CA 1.846 57.120 55.300 -0.043 0.000 1.090 86 M CB -1.150 31.432 32.600 -0.030 0.000 1.392 86 M HN 0.429 nan 8.290 nan 0.000 0.422 87 S N -0.025 115.639 115.700 -0.059 0.000 2.447 87 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 87 S C 1.839 176.411 174.600 -0.045 0.000 1.006 87 S CA 0.672 58.844 58.200 -0.047 0.000 0.957 87 S CB -0.706 62.464 63.200 -0.050 0.000 0.773 87 S HN 0.522 nan 8.310 nan 0.000 0.507 88 L N 0.966 122.153 121.223 -0.061 0.000 2.478 88 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 88 L C 0.035 176.888 176.870 -0.028 0.000 1.140 88 L CA 0.273 55.078 54.840 -0.059 0.000 0.842 88 L CB -0.687 41.308 42.059 -0.106 0.000 0.953 88 L HN 0.165 nan 8.230 nan 0.000 0.452 89 D N 1.118 121.509 120.400 -0.015 0.000 2.705 89 D HA -0.163 4.477 4.640 -0.000 0.000 0.240 89 D C 0.028 176.340 176.300 0.021 0.000 1.137 89 D CA 0.651 54.652 54.000 0.002 0.000 0.677 89 D CB -0.964 39.834 40.800 -0.002 0.000 1.049 89 D HN 0.248 nan 8.370 nan 0.000 0.427 90 I N 0.809 121.408 120.570 0.048 0.000 2.587 90 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 90 I C 1.329 177.503 176.117 0.097 0.000 1.134 90 I CA -0.166 61.194 61.300 0.101 0.000 1.410 90 I CB 0.260 38.374 38.000 0.190 0.000 1.392 90 I HN 0.009 nan 8.210 nan 0.000 0.545 91 N N 5.271 124.012 118.700 0.069 0.000 2.365 91 N HA -0.086 4.654 4.740 -0.000 0.000 0.265 91 N C 0.902 176.405 175.510 -0.012 0.000 1.288 91 N CA 0.370 53.432 53.050 0.021 0.000 0.869 91 N CB 0.691 39.190 38.487 0.020 0.000 1.071 91 N HN 0.708 nan 8.380 nan 0.000 0.480 92 T N -0.183 114.271 114.554 -0.167 0.000 3.145 92 T HA 0.206 4.556 4.350 -0.000 0.000 0.255 92 T C 0.392 174.812 174.700 -0.465 0.000 1.039 92 T CA -0.272 61.507 62.100 -0.534 0.000 0.928 92 T CB -0.126 68.422 68.868 -0.533 0.000 1.029 92 T HN 0.442 nan 8.240 nan 0.000 0.554 93 E N 1.652 121.717 120.200 -0.225 0.000 2.349 93 E HA 0.198 4.548 4.350 -0.000 0.000 0.262 93 E C 0.007 176.524 176.600 -0.137 0.000 1.088 93 E CA -0.581 55.720 56.400 -0.165 0.000 0.899 93 E CB 0.692 30.335 29.700 -0.095 0.000 1.044 93 E HN 0.403 nan 8.360 nan 0.000 0.420 94 Q N 1.311 121.038 119.800 -0.122 0.000 2.369 94 Q HA -0.036 4.304 4.340 -0.000 0.000 0.295 94 Q C -0.224 175.736 176.000 -0.067 0.000 1.075 94 Q CA 0.781 56.523 55.803 -0.101 0.000 0.941 94 Q CB 0.606 29.295 28.738 -0.081 0.000 1.260 94 Q HN 0.411 nan 8.270 nan 0.000 0.417 95 M N 2.834 122.396 119.600 -0.064 0.000 2.233 95 M HA 0.198 4.678 4.480 -0.000 0.000 0.355 95 M C -0.306 175.981 176.300 -0.021 0.000 1.191 95 M CA -0.687 54.593 55.300 -0.034 0.000 1.101 95 M CB 0.593 33.173 32.600 -0.033 0.000 1.592 95 M HN 0.839 nan 8.290 nan 0.000 0.461 96 C N 4.082 123.381 119.300 -0.001 0.000 2.679 96 C HA 0.095 4.555 4.460 -0.000 0.000 0.417 96 C C 1.743 176.747 174.990 0.023 0.000 1.302 96 C CA -0.951 58.074 59.018 0.012 0.000 1.973 96 C CB -0.374 27.380 27.740 0.023 0.000 2.715 96 C HN 1.112 nan 8.230 nan 0.000 0.628 97 L N 1.469 122.708 121.223 0.027 0.000 2.051 97 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 97 L C 2.559 179.463 176.870 0.058 0.000 1.076 97 L CA 2.486 57.346 54.840 0.033 0.000 0.758 97 L CB -1.152 40.931 42.059 0.040 0.000 0.890 97 L HN 0.974 nan 8.230 nan 0.000 0.433 98 E N -1.036 119.223 120.200 0.098 0.000 2.077 98 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 98 E C 1.636 178.352 176.600 0.193 0.000 0.989 98 E CA 1.491 58.008 56.400 0.196 0.000 0.800 98 E CB -0.025 29.772 29.700 0.162 0.000 0.746 98 E HN 0.575 nan 8.360 nan 0.000 0.452 99 D N -0.034 120.432 120.400 0.111 0.000 2.149 99 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 99 D C 1.730 178.071 176.300 0.069 0.000 0.972 99 D CA 1.150 55.209 54.000 0.098 0.000 0.835 99 D CB -0.217 40.622 40.800 0.065 0.000 0.966 99 D HN 0.272 nan 8.370 nan 0.000 0.476 100 A N 0.448 123.290 122.820 0.037 0.000 1.902 100 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 100 A C 2.200 179.772 177.584 -0.020 0.000 1.181 100 A CA 1.290 53.336 52.037 0.015 0.000 0.623 100 A CB -0.463 18.536 19.000 -0.001 0.000 0.818 100 A HN 0.154 nan 8.150 nan 0.000 0.443 101 M N -2.518 117.028 119.600 -0.090 0.000 2.123 101 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 101 M C 1.751 177.815 176.300 -0.393 0.000 1.069 101 M CA 1.604 56.711 55.300 -0.322 0.000 1.133 101 M CB -0.328 31.920 32.600 -0.587 0.000 1.356 101 M HN 0.528 nan 8.290 nan 0.000 0.415 102 Y N -0.273 120.049 120.300 0.036 0.000 2.442 102 Y HA 0.420 4.970 4.550 -0.000 0.000 0.250 102 Y C 1.072 176.994 175.900 0.037 0.000 1.113 102 Y CA 0.125 58.244 58.100 0.032 0.000 1.273 102 Y CB 0.647 39.121 38.460 0.023 0.000 1.138 102 Y HN 0.341 nan 8.280 nan 0.000 0.522 103 G N 0.171 109.063 108.800 0.153 0.000 2.587 103 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 103 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 103 G C -0.800 174.165 174.900 0.108 0.000 1.236 103 G CA -0.356 44.817 45.100 0.120 0.000 0.820 103 G HN 0.170 nan 8.290 nan 0.000 0.645 104 T N -0.970 113.639 114.554 0.092 0.000 2.681 104 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 104 T C -1.011 173.733 174.700 0.074 0.000 1.157 104 T CA 0.508 62.653 62.100 0.075 0.000 1.025 104 T CB 1.709 70.615 68.868 0.064 0.000 1.441 104 T HN 1.095 nan 8.240 nan 0.000 0.504 105 D N -0.029 120.408 120.400 0.061 0.000 2.402 105 D HA 0.393 5.033 4.640 -0.000 0.000 0.268 105 D C 1.291 177.639 176.300 0.081 0.000 1.294 105 D CA 2.189 56.226 54.000 0.062 0.000 0.945 105 D CB -0.495 40.334 40.800 0.047 0.000 1.112 105 D HN 1.053 nan 8.370 nan 0.000 0.517 106 G N 2.737 111.598 108.800 0.102 0.000 2.195 106 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.224 106 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.224 106 G C -0.204 174.846 174.900 0.250 0.000 0.990 106 G CA 0.091 45.284 45.100 0.155 0.000 0.639 106 G HN 0.587 nan 8.290 nan 0.000 0.514 107 L N 1.787 123.123 121.223 0.189 0.000 2.406 107 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 107 L C -0.269 176.689 176.870 0.146 0.000 0.980 107 L CA -1.241 53.730 54.840 0.218 0.000 0.831 107 L CB 1.487 43.657 42.059 0.185 0.000 1.253 107 L HN 0.118 nan 8.230 nan 0.000 0.406 108 E N 2.705 122.981 120.200 0.126 0.000 2.373 108 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 108 E C -0.055 176.592 176.600 0.080 0.000 1.073 108 E CA -0.253 56.196 56.400 0.081 0.000 0.894 108 E CB 1.074 30.800 29.700 0.044 0.000 1.008 108 E HN 0.729 nan 8.360 nan 0.000 0.420 109 A N 2.250 125.114 122.820 0.072 0.000 2.409 109 A HA 0.126 4.446 4.320 -0.000 0.000 0.246 109 A C 0.501 178.100 177.584 0.025 0.000 1.099 109 A CA -0.277 51.794 52.037 0.056 0.000 0.789 109 A CB 0.017 19.071 19.000 0.090 0.000 1.053 109 A HN 0.580 nan 8.150 nan 0.000 0.503 110 L N 0.397 121.609 121.223 -0.018 0.000 2.483 110 L HA 0.035 4.375 4.340 -0.000 0.000 0.275 110 L C 0.497 177.365 176.870 -0.003 0.000 1.220 110 L CA -0.060 54.770 54.840 -0.017 0.000 0.833 110 L CB 0.192 42.216 42.059 -0.058 0.000 1.102 110 L HN 0.702 nan 8.230 nan 0.000 0.490 111 D N 2.046 122.448 120.400 0.004 0.000 2.339 111 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 111 D C 0.812 177.115 176.300 0.005 0.000 1.183 111 D CA 0.021 54.025 54.000 0.006 0.000 0.859 111 D CB 1.058 41.860 40.800 0.003 0.000 1.067 111 D HN 0.352 nan 8.370 nan 0.000 0.484 112 L N 2.555 123.784 121.223 0.010 0.000 2.376 112 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 112 L C 1.981 178.855 176.870 0.007 0.000 1.133 112 L CA 0.617 55.464 54.840 0.011 0.000 0.816 112 L CB -0.170 41.903 42.059 0.024 0.000 0.933 112 L HN 0.353 nan 8.230 nan 0.000 0.449 113 S N -2.537 113.165 115.700 0.004 0.000 2.556 113 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 113 S C 0.913 175.508 174.600 -0.008 0.000 0.970 113 S CA -0.196 58.003 58.200 -0.002 0.000 0.912 113 S CB -0.462 62.736 63.200 -0.004 0.000 0.790 113 S HN 0.389 nan 8.310 nan 0.000 0.504 114 T N -0.277 114.274 114.554 -0.005 0.000 2.936 114 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 114 T C 0.113 174.816 174.700 0.005 0.000 1.003 114 T CA -0.661 61.434 62.100 -0.009 0.000 1.005 114 T CB 1.297 70.163 68.868 -0.003 0.000 1.097 114 T HN 0.053 nan 8.240 nan 0.000 0.532 115 S N -0.629 115.074 115.700 0.006 0.000 2.576 115 S HA 0.392 4.862 4.470 -0.000 0.000 0.272 115 S C 1.316 175.962 174.600 0.077 0.000 1.352 115 S CA -0.165 58.058 58.200 0.039 0.000 1.021 115 S CB -0.074 63.153 63.200 0.044 0.000 0.887 115 S HN 0.959 nan 8.310 nan 0.000 0.542 116 A N 2.939 125.825 122.820 0.111 0.000 2.275 116 A HA 0.547 4.867 4.320 -0.000 0.000 0.212 116 A C 1.259 178.994 177.584 0.251 0.000 1.201 116 A CA 0.672 52.812 52.037 0.173 0.000 0.843 116 A CB -1.279 17.809 19.000 0.147 0.000 0.873 116 A HN 1.828 nan 8.150 nan 0.000 0.492 117 G N -1.018 107.890 108.800 0.180 0.000 2.698 117 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.233 117 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.233 117 G C -0.140 174.786 174.900 0.043 0.000 1.352 117 G CA -0.059 45.130 45.100 0.148 0.000 0.879 117 G HN 1.120 nan 8.290 nan 0.000 0.567 118 Y N 2.617 122.831 120.300 -0.143 0.000 2.526 118 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 118 Y C -0.850 174.684 175.900 -0.610 0.000 1.156 118 Y CA -0.575 57.344 58.100 -0.301 0.000 1.419 118 Y CB 1.467 39.759 38.460 -0.280 0.000 1.250 118 Y HN 0.289 nan 8.280 nan 0.000 0.540 119 P HA 0.003 nan 4.420 nan 0.000 0.267 119 P C 0.528 177.426 177.300 -0.671 0.000 1.289 119 P CA 0.527 62.784 63.100 -1.405 0.000 0.866 119 P CB 0.110 30.886 31.700 -1.540 0.000 1.309 120 Y N -0.235 119.863 120.300 -0.336 0.000 2.425 120 Y HA -0.138 4.412 4.550 -0.000 0.000 0.285 120 Y C 2.363 178.212 175.900 -0.084 0.000 1.170 120 Y CA 0.193 58.184 58.100 -0.181 0.000 1.304 120 Y CB -1.836 36.551 38.460 -0.121 0.000 0.972 120 Y HN -0.076 nan 8.280 nan 0.000 0.558 121 V N -0.637 119.301 119.914 0.040 0.000 3.052 121 V HA 0.097 4.217 4.120 -0.000 0.000 0.254 121 V C 2.006 178.139 176.094 0.065 0.000 1.100 121 V CA 1.229 63.580 62.300 0.084 0.000 1.112 121 V CB -0.308 31.594 31.823 0.133 0.000 0.738 121 V HN 0.335 nan 8.190 nan 0.000 0.469 122 A N -0.655 122.177 122.820 0.020 0.000 2.275 122 A HA 0.272 4.591 4.320 -0.000 0.000 0.212 122 A C 1.770 179.365 177.584 0.019 0.000 1.201 122 A CA 0.529 52.585 52.037 0.032 0.000 0.843 122 A CB -0.172 18.853 19.000 0.042 0.000 0.873 122 A HN 0.543 nan 8.150 nan 0.000 0.492 123 M N -0.945 118.663 119.600 0.013 0.000 2.356 123 M HA 0.215 4.695 4.480 -0.000 0.000 0.262 123 M C 1.114 177.442 176.300 0.047 0.000 1.097 123 M CA 0.453 55.772 55.300 0.032 0.000 0.991 123 M CB 0.291 32.915 32.600 0.039 0.000 1.450 123 M HN 0.466 nan 8.290 nan 0.000 0.495 124 G N 3.015 111.844 108.800 0.049 0.000 2.395 124 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.300 124 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.300 124 G C -0.190 174.736 174.900 0.044 0.000 0.998 124 G CA 0.536 45.664 45.100 0.047 0.000 1.046 124 G HN 0.512 nan 8.290 nan 0.000 0.513 125 K N -0.042 120.392 120.400 0.056 0.000 2.323 125 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 125 K C 0.283 176.896 176.600 0.021 0.000 0.947 125 K CA -0.791 55.516 56.287 0.034 0.000 0.819 125 K CB 0.941 33.468 32.500 0.045 0.000 1.109 125 K HN 0.223 nan 8.250 nan 0.000 0.429 126 K N 2.546 122.941 120.400 -0.008 0.000 2.221 126 K HA 0.273 4.593 4.320 -0.000 0.000 0.243 126 K C 0.518 177.094 176.600 -0.039 0.000 0.968 126 K CA -0.810 55.473 56.287 -0.007 0.000 0.846 126 K CB 1.774 34.276 32.500 0.004 0.000 1.141 126 K HN 0.385 nan 8.250 nan 0.000 0.434 127 K N 1.092 121.476 120.400 -0.028 0.000 2.074 127 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 127 K C 1.825 178.411 176.600 -0.022 0.000 1.048 127 K CA 1.632 57.896 56.287 -0.038 0.000 0.926 127 K CB 0.028 32.518 32.500 -0.017 0.000 0.713 127 K HN 0.375 nan 8.250 nan 0.000 0.444 128 R N 0.757 121.254 120.500 -0.004 0.000 2.127 128 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 128 R C 1.536 177.840 176.300 0.007 0.000 1.134 128 R CA 1.380 57.486 56.100 0.010 0.000 0.975 128 R CB -0.346 29.961 30.300 0.012 0.000 0.865 128 R HN 0.307 nan 8.270 nan 0.000 0.447 129 D N 0.388 120.783 120.400 -0.010 0.000 2.178 129 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 129 D C 1.836 178.123 176.300 -0.021 0.000 0.974 129 D CA 1.097 55.089 54.000 -0.014 0.000 0.841 129 D CB 0.084 40.869 40.800 -0.025 0.000 0.953 129 D HN 0.300 nan 8.370 nan 0.000 0.478 130 I N -0.626 119.921 120.570 -0.039 0.000 3.172 130 I HA 0.006 4.176 4.170 -0.000 0.000 0.278 130 I C 0.324 176.445 176.117 0.006 0.000 1.174 130 I CA 0.036 61.306 61.300 -0.049 0.000 1.445 130 I CB 0.452 38.374 38.000 -0.130 0.000 1.175 130 I HN -0.186 nan 8.210 nan 0.000 0.447 131 L N 1.514 122.752 121.223 0.025 0.000 2.309 131 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 131 L C -0.089 176.888 176.870 0.178 0.000 1.036 131 L CA 0.113 55.023 54.840 0.117 0.000 0.806 131 L CB 0.944 43.023 42.059 0.034 0.000 1.220 131 L HN 0.077 nan 8.230 nan 0.000 0.429 132 N N 2.503 121.370 118.700 0.278 0.000 2.531 132 N HA 0.192 4.932 4.740 -0.000 0.000 0.268 132 N C 0.267 175.805 175.510 0.046 0.000 1.023 132 N CA -0.336 52.792 53.050 0.130 0.000 0.896 132 N CB 1.257 39.767 38.487 0.038 0.000 1.233 132 N HN 0.594 nan 8.380 nan 0.000 0.512 133 K N 1.596 122.052 120.400 0.094 0.000 2.148 133 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 133 K C 1.468 177.967 176.600 -0.169 0.000 1.050 133 K CA 1.182 57.466 56.287 -0.004 0.000 0.942 133 K CB 0.266 32.824 32.500 0.097 0.000 0.724 133 K HN 0.477 nan 8.250 nan 0.000 0.446 134 Q N 0.945 120.682 119.800 -0.104 0.000 2.049 134 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 134 Q C 1.873 177.790 176.000 -0.137 0.000 0.971 134 Q CA 2.336 58.082 55.803 -0.096 0.000 0.833 134 Q CB -0.290 28.418 28.738 -0.050 0.000 0.896 134 Q HN 0.350 nan 8.270 nan 0.000 0.434 135 T N -2.941 111.520 114.554 -0.155 0.000 3.067 135 T HA 0.167 4.517 4.350 -0.000 0.000 0.257 135 T C 0.195 174.728 174.700 -0.278 0.000 1.105 135 T CA 0.207 62.213 62.100 -0.158 0.000 1.104 135 T CB -0.137 68.674 68.868 -0.095 0.000 0.925 135 T HN 0.420 nan 8.240 nan 0.000 0.498 136 R N 1.409 121.570 120.500 -0.566 0.000 3.264 136 R HA -0.138 4.202 4.340 -0.000 0.000 0.251 136 R C -1.084 174.947 176.300 -0.449 0.000 0.971 136 R CA 0.623 56.034 56.100 -1.148 0.000 0.658 136 R CB -2.218 27.661 30.300 -0.702 0.000 1.095 136 R HN 0.595 nan 8.270 nan 0.000 0.443 137 D N -0.320 119.990 120.400 -0.150 0.000 2.312 137 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 137 D C 1.416 177.850 176.300 0.223 0.000 1.150 137 D CA 0.429 54.464 54.000 0.059 0.000 0.870 137 D CB 1.134 41.958 40.800 0.041 0.000 1.153 137 D HN 0.242 nan 8.370 nan 0.000 0.457 138 T N 0.501 115.150 114.554 0.159 0.000 3.040 138 T HA 0.043 4.392 4.350 -0.000 0.000 0.252 138 T C 1.635 176.384 174.700 0.081 0.000 1.064 138 T CA 0.143 62.331 62.100 0.145 0.000 1.110 138 T CB -0.064 68.878 68.868 0.123 0.000 0.921 138 T HN 0.272 nan 8.240 nan 0.000 0.480 139 K N 1.012 121.449 120.400 0.062 0.000 2.077 139 K HA -0.229 4.091 4.320 -0.000 0.000 0.213 139 K C 2.352 178.973 176.600 0.035 0.000 1.051 139 K CA 2.143 58.455 56.287 0.041 0.000 0.929 139 K CB -0.181 32.337 32.500 0.030 0.000 0.715 139 K HN 0.412 nan 8.250 nan 0.000 0.451 140 E N 0.727 120.949 120.200 0.036 0.000 2.072 140 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 140 E C 1.884 178.493 176.600 0.014 0.000 0.985 140 E CA 1.226 57.639 56.400 0.021 0.000 0.801 140 E CB -0.082 29.625 29.700 0.013 0.000 0.750 140 E HN 0.128 nan 8.360 nan 0.000 0.452 141 M N 0.323 119.934 119.600 0.017 0.000 2.099 141 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 141 M C 2.148 178.469 176.300 0.035 0.000 1.067 141 M CA 1.830 57.135 55.300 0.008 0.000 1.124 141 M CB -0.496 32.103 32.600 -0.002 0.000 1.353 141 M HN 0.130 nan 8.290 nan 0.000 0.410 142 Q N 0.558 120.382 119.800 0.039 0.000 2.152 142 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 142 Q C 2.027 178.052 176.000 0.042 0.000 0.985 142 Q CA 2.346 58.175 55.803 0.043 0.000 0.863 142 Q CB -0.494 28.267 28.738 0.038 0.000 0.904 142 Q HN 0.654 nan 8.270 nan 0.000 0.422 143 K N -0.593 119.828 120.400 0.036 0.000 2.097 143 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 143 K C 1.884 178.512 176.600 0.046 0.000 1.050 143 K CA 1.082 57.387 56.287 0.029 0.000 0.938 143 K CB -0.110 32.403 32.500 0.022 0.000 0.718 143 K HN 0.327 nan 8.250 nan 0.000 0.442 144 L N 0.955 122.226 121.223 0.080 0.000 2.217 144 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 144 L C 2.300 179.297 176.870 0.212 0.000 1.107 144 L CA 0.489 55.438 54.840 0.182 0.000 0.783 144 L CB -0.208 41.945 42.059 0.157 0.000 0.919 144 L HN 0.225 nan 8.230 nan 0.000 0.442 145 L N -0.483 120.822 121.223 0.136 0.000 2.044 145 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 145 L C 2.241 179.165 176.870 0.091 0.000 1.075 145 L CA 1.103 56.021 54.840 0.130 0.000 0.747 145 L CB -0.466 41.653 42.059 0.099 0.000 0.903 145 L HN 0.241 nan 8.230 nan 0.000 0.435 146 D N -0.641 119.790 120.400 0.052 0.000 2.123 146 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 146 D C 2.127 178.411 176.300 -0.028 0.000 0.992 146 D CA 1.753 55.762 54.000 0.015 0.000 0.833 146 D CB -0.261 40.541 40.800 0.004 0.000 0.954 146 D HN 0.262 nan 8.370 nan 0.000 0.455 147 T N -0.571 113.944 114.554 -0.064 0.000 2.770 147 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 147 T C 1.428 175.911 174.700 -0.361 0.000 1.039 147 T CA 0.958 62.904 62.100 -0.257 0.000 1.142 147 T CB -0.189 68.450 68.868 -0.382 0.000 0.868 147 T HN 0.200 nan 8.240 nan 0.000 0.435 148 Y N 0.468 120.803 120.300 0.059 0.000 2.430 148 Y HA 0.436 4.985 4.550 -0.000 0.000 0.248 148 Y C 1.712 177.632 175.900 0.033 0.000 1.108 148 Y CA -0.184 57.938 58.100 0.036 0.000 1.264 148 Y CB -0.005 38.467 38.460 0.020 0.000 1.172 148 Y HN 0.393 nan 8.280 nan 0.000 0.520 149 G N 1.775 110.666 108.800 0.151 0.000 2.601 149 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 149 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 149 G C -0.048 174.921 174.900 0.115 0.000 1.294 149 G CA 0.081 45.242 45.100 0.101 0.000 0.912 149 G HN 0.473 nan 8.290 nan 0.000 0.574 150 I N -3.764 116.846 120.570 0.067 0.000 3.595 150 I HA 0.771 4.941 4.170 -0.000 0.000 0.289 150 I C 1.011 177.110 176.117 -0.031 0.000 1.145 150 I CA -0.267 61.068 61.300 0.059 0.000 1.071 150 I CB 1.645 39.702 38.000 0.094 0.000 1.364 150 I HN 0.884 nan 8.210 nan 0.000 0.486 151 N N 0.561 119.216 118.700 -0.075 0.000 2.740 151 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 151 N C -0.822 174.637 175.510 -0.086 0.000 1.062 151 N CA 0.428 53.367 53.050 -0.185 0.000 0.704 151 N CB -0.776 37.447 38.487 -0.440 0.000 0.968 151 N HN 0.463 nan 8.380 nan 0.000 0.547 152 L N 0.740 121.956 121.223 -0.012 0.000 2.456 152 L HA 0.468 4.808 4.340 -0.000 0.000 0.257 152 L C -1.388 175.429 176.870 -0.088 0.000 1.162 152 L CA -1.239 53.612 54.840 0.018 0.000 0.808 152 L CB 0.135 42.259 42.059 0.108 0.000 1.136 152 L HN 0.061 nan 8.230 nan 0.000 0.466 153 P HA 0.243 nan 4.420 nan 0.000 0.276 153 P C -1.245 175.862 177.300 -0.321 0.000 1.244 153 P CA -0.508 62.373 63.100 -0.365 0.000 0.801 153 P CB 0.870 32.189 31.700 -0.636 0.000 1.006 154 L N 1.317 122.318 121.223 -0.369 0.000 2.289 154 L HA 0.266 4.606 4.340 -0.000 0.000 0.285 154 L C 0.257 176.997 176.870 -0.218 0.000 1.049 154 L CA -0.541 54.148 54.840 -0.252 0.000 0.804 154 L CB 1.028 42.914 42.059 -0.287 0.000 1.195 154 L HN 0.109 nan 8.230 nan 0.000 0.428 155 V N 1.956 121.795 119.914 -0.124 0.000 2.530 155 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 155 V C 0.445 176.401 176.094 -0.230 0.000 1.048 155 V CA -0.507 61.680 62.300 -0.189 0.000 0.997 155 V CB 0.958 32.680 31.823 -0.168 0.000 0.987 155 V HN 0.828 nan 8.190 nan 0.000 0.477 156 T N 5.320 119.749 114.554 -0.208 0.000 2.882 156 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 156 T C -0.843 173.642 174.700 -0.358 0.000 0.992 156 T CA -0.044 61.993 62.100 -0.105 0.000 1.076 156 T CB 0.501 69.445 68.868 0.127 0.000 0.961 156 T HN 0.486 nan 8.240 nan 0.000 0.490 157 Y N -0.007 120.354 120.300 0.101 0.000 2.524 157 Y HA 0.497 5.046 4.550 -0.000 0.000 0.347 157 Y C -0.186 175.719 175.900 0.007 0.000 1.005 157 Y CA -1.331 56.828 58.100 0.097 0.000 1.025 157 Y CB 1.343 39.855 38.460 0.087 0.000 1.275 157 Y HN 0.338 nan 8.280 nan 0.000 0.460 158 V N 2.315 122.345 119.914 0.193 0.000 2.649 158 V HA 0.189 4.309 4.120 -0.000 0.000 0.292 158 V C 0.067 176.215 176.094 0.090 0.000 1.055 158 V CA -1.121 61.231 62.300 0.088 0.000 1.023 158 V CB 1.237 33.148 31.823 0.148 0.000 0.992 158 V HN 0.611 nan 8.190 nan 0.000 0.480 159 K N 2.966 123.386 120.400 0.034 0.000 2.349 159 K HA 0.091 4.411 4.320 -0.000 0.000 0.289 159 K C -0.250 176.345 176.600 -0.009 0.000 1.064 159 K CA -0.441 55.852 56.287 0.010 0.000 0.947 159 K CB 0.243 32.734 32.500 -0.015 0.000 1.007 159 K HN 0.732 nan 8.250 nan 0.000 0.478 160 D N 5.238 125.629 120.400 -0.015 0.000 2.348 160 D HA 0.019 4.659 4.640 -0.000 0.000 0.259 160 D C -0.941 175.319 176.300 -0.066 0.000 1.296 160 D CA 0.337 54.314 54.000 -0.038 0.000 0.931 160 D CB 0.245 41.027 40.800 -0.030 0.000 1.067 160 D HN 0.617 nan 8.370 nan 0.000 0.503 161 E N 1.680 121.823 120.200 -0.095 0.000 2.416 161 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 161 E C -0.889 175.605 176.600 -0.177 0.000 1.055 161 E CA -0.957 55.371 56.400 -0.121 0.000 0.825 161 E CB 0.491 30.135 29.700 -0.093 0.000 1.312 161 E HN 0.134 nan 8.360 nan 0.000 0.452 162 L N 1.047 122.143 121.223 -0.212 0.000 2.380 162 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 162 L C 0.093 176.854 176.870 -0.182 0.000 1.138 162 L CA -0.213 54.457 54.840 -0.284 0.000 0.832 162 L CB 0.483 42.351 42.059 -0.319 0.000 1.124 162 L HN 0.468 nan 8.230 nan 0.000 0.454 163 R N 1.041 121.437 120.500 -0.174 0.000 2.744 163 R HA 0.371 4.710 4.340 -0.000 0.000 0.279 163 R C -0.254 176.000 176.300 -0.077 0.000 0.977 163 R CA -0.375 55.663 56.100 -0.104 0.000 0.906 163 R CB 1.969 32.219 30.300 -0.084 0.000 1.197 163 R HN 0.749 nan 8.270 nan 0.000 0.463 164 S N 1.395 117.068 115.700 -0.045 0.000 2.650 164 S HA 0.046 4.516 4.470 -0.000 0.000 0.251 164 S C 0.979 175.574 174.600 -0.009 0.000 1.325 164 S CA -0.032 58.157 58.200 -0.019 0.000 0.967 164 S CB 0.574 63.769 63.200 -0.009 0.000 1.000 164 S HN 0.704 nan 8.310 nan 0.000 0.584 165 K N -0.111 120.294 120.400 0.008 0.000 2.007 165 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 165 K C 2.474 179.081 176.600 0.011 0.000 1.047 165 K CA 1.631 57.928 56.287 0.016 0.000 0.937 165 K CB -0.931 31.585 32.500 0.028 0.000 0.718 165 K HN 0.901 nan 8.250 nan 0.000 0.438 166 T N -0.514 114.047 114.554 0.011 0.000 2.962 166 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 166 T C 1.460 176.165 174.700 0.009 0.000 1.088 166 T CA 0.800 62.907 62.100 0.012 0.000 1.127 166 T CB 0.006 68.881 68.868 0.012 0.000 0.883 166 T HN 0.076 nan 8.240 nan 0.000 0.493 167 K N 0.684 121.085 120.400 0.001 0.000 2.365 167 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 167 K C 2.121 178.723 176.600 0.004 0.000 1.042 167 K CA 0.381 56.667 56.287 -0.001 0.000 0.987 167 K CB -0.095 32.397 32.500 -0.014 0.000 0.779 167 K HN 0.354 nan 8.250 nan 0.000 0.484 168 V N 1.476 121.388 119.914 -0.003 0.000 2.374 168 V HA -0.124 3.996 4.120 -0.000 0.000 0.241 168 V C 1.985 178.081 176.094 0.004 0.000 1.034 168 V CA 1.310 63.605 62.300 -0.009 0.000 1.037 168 V CB -0.296 31.514 31.823 -0.021 0.000 0.682 168 V HN 0.277 nan 8.190 nan 0.000 0.463 169 E N -0.050 120.156 120.200 0.010 0.000 2.160 169 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 169 E C 2.051 178.668 176.600 0.029 0.000 0.991 169 E CA 1.283 57.693 56.400 0.017 0.000 0.810 169 E CB -0.074 29.637 29.700 0.019 0.000 0.742 169 E HN 0.431 nan 8.360 nan 0.000 0.466 170 Q N -0.703 119.116 119.800 0.032 0.000 2.360 170 Q HA 0.104 4.443 4.340 -0.000 0.000 0.202 170 Q C 0.777 176.820 176.000 0.071 0.000 0.915 170 Q CA 0.588 56.416 55.803 0.041 0.000 0.943 170 Q CB 0.654 29.406 28.738 0.024 0.000 1.064 170 Q HN 0.361 nan 8.270 nan 0.000 0.511 171 G N 1.091 109.948 108.800 0.096 0.000 2.258 171 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.274 171 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.274 171 G C -0.101 174.898 174.900 0.165 0.000 1.021 171 G CA 0.374 45.601 45.100 0.212 0.000 0.798 171 G HN 0.198 nan 8.290 nan 0.000 0.507 172 K N 1.075 121.510 120.400 0.058 0.000 2.686 172 K HA 0.179 4.499 4.320 -0.000 0.000 0.244 172 K C 0.379 176.978 176.600 -0.002 0.000 1.262 172 K CA 0.179 56.464 56.287 -0.003 0.000 1.199 172 K CB -0.027 32.463 32.500 -0.017 0.000 1.428 172 K HN 0.284 nan 8.250 nan 0.000 0.247 173 S N 1.769 117.492 115.700 0.040 0.000 2.430 173 S HA 0.233 4.703 4.470 -0.000 0.000 0.289 173 S C 0.419 174.978 174.600 -0.069 0.000 1.143 173 S CA -0.640 57.581 58.200 0.034 0.000 1.067 173 S CB 1.017 64.332 63.200 0.191 0.000 0.964 173 S HN 0.326 nan 8.310 nan 0.000 0.485 174 R N 2.122 122.577 120.500 -0.074 0.000 2.679 174 R HA 0.254 4.594 4.340 -0.000 0.000 0.268 174 R C -0.232 175.999 176.300 -0.114 0.000 1.044 174 R CA 0.100 56.138 56.100 -0.104 0.000 1.105 174 R CB 0.238 30.493 30.300 -0.075 0.000 0.989 174 R HN 0.517 nan 8.270 nan 0.000 0.447 175 L N 2.646 123.782 121.223 -0.145 0.000 2.332 175 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 175 L C -0.092 176.755 176.870 -0.038 0.000 1.016 175 L CA -0.861 53.897 54.840 -0.137 0.000 0.809 175 L CB 1.278 43.194 42.059 -0.239 0.000 1.280 175 L HN 0.458 nan 8.230 nan 0.000 0.447 176 I N 0.768 121.350 120.570 0.021 0.000 2.619 176 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 176 I C -0.930 175.265 176.117 0.130 0.000 1.100 176 I CA -0.622 60.730 61.300 0.086 0.000 1.043 176 I CB 2.294 40.368 38.000 0.123 0.000 1.239 176 I HN 0.457 nan 8.210 nan 0.000 0.420 177 E N 5.536 125.816 120.200 0.134 0.000 2.070 177 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 177 E C -0.384 176.289 176.600 0.121 0.000 0.926 177 E CA -0.612 55.870 56.400 0.137 0.000 0.760 177 E CB 1.712 31.510 29.700 0.163 0.000 1.133 177 E HN 0.601 nan 8.360 nan 0.000 0.420 178 A N 3.005 125.921 122.820 0.161 0.000 2.489 178 A HA 0.073 4.393 4.320 -0.000 0.000 0.289 178 A C 0.818 178.464 177.584 0.103 0.000 1.216 178 A CA 0.010 52.153 52.037 0.177 0.000 0.883 178 A CB -0.192 19.002 19.000 0.323 0.000 1.110 178 A HN 0.431 nan 8.150 nan 0.000 0.523 179 S N 3.062 118.816 115.700 0.090 0.000 2.558 179 S HA 0.165 4.634 4.470 -0.000 0.000 0.288 179 S C 0.786 175.444 174.600 0.097 0.000 1.318 179 S CA 0.273 58.521 58.200 0.081 0.000 1.056 179 S CB 0.260 63.520 63.200 0.101 0.000 0.853 179 S HN 1.078 nan 8.310 nan 0.000 0.505 180 S N 3.241 118.993 115.700 0.088 0.000 2.572 180 S HA 0.110 4.580 4.470 -0.000 0.000 0.279 180 S C 1.243 175.932 174.600 0.148 0.000 1.341 180 S CA -0.651 57.610 58.200 0.102 0.000 1.043 180 S CB 0.394 63.629 63.200 0.058 0.000 0.887 180 S HN 0.798 nan 8.310 nan 0.000 0.516 181 L N 5.345 126.693 121.223 0.208 0.000 2.043 181 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 181 L C 1.788 178.768 176.870 0.183 0.000 1.075 181 L CA 2.088 57.042 54.840 0.191 0.000 0.752 181 L CB -1.286 40.893 42.059 0.201 0.000 0.891 181 L HN 0.738 nan 8.230 nan 0.000 0.432 182 N N 0.057 118.904 118.700 0.244 0.000 2.069 182 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 182 N C 1.572 177.188 175.510 0.176 0.000 1.031 182 N CA 1.733 54.907 53.050 0.207 0.000 0.852 182 N CB -0.376 38.240 38.487 0.216 0.000 1.018 182 N HN 0.473 nan 8.380 nan 0.000 0.423 183 D N -0.383 120.121 120.400 0.174 0.000 2.149 183 D HA 0.001 4.641 4.640 -0.000 0.000 0.201 183 D C 1.780 178.203 176.300 0.206 0.000 0.972 183 D CA 0.728 54.850 54.000 0.203 0.000 0.835 183 D CB -0.163 40.747 40.800 0.183 0.000 0.966 183 D HN 0.154 nan 8.370 nan 0.000 0.476 184 S N 0.416 116.216 115.700 0.166 0.000 2.370 184 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 184 S C 2.360 177.039 174.600 0.131 0.000 1.033 184 S CA 0.563 58.855 58.200 0.153 0.000 1.011 184 S CB -0.268 63.001 63.200 0.116 0.000 0.852 184 S HN 0.085 nan 8.310 nan 0.000 0.457 185 V N 1.969 121.946 119.914 0.105 0.000 2.307 185 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 185 V C 2.684 178.818 176.094 0.067 0.000 1.045 185 V CA 1.666 64.007 62.300 0.067 0.000 1.024 185 V CB -1.222 30.631 31.823 0.051 0.000 0.651 185 V HN 0.545 nan 8.190 nan 0.000 0.449 186 A N -0.596 122.293 122.820 0.114 0.000 1.877 186 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 186 A C 2.235 179.790 177.584 -0.050 0.000 1.186 186 A CA 2.053 54.159 52.037 0.115 0.000 0.620 186 A CB -0.480 18.704 19.000 0.308 0.000 0.822 186 A HN 0.399 nan 8.150 nan 0.000 0.443 187 M N -0.694 118.948 119.600 0.071 0.000 2.117 187 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 187 M C 2.192 178.514 176.300 0.037 0.000 1.065 187 M CA 1.519 56.874 55.300 0.093 0.000 1.114 187 M CB -1.090 31.725 32.600 0.359 0.000 1.361 187 M HN 0.416 nan 8.290 nan 0.000 0.408 188 R N -0.725 119.818 120.500 0.072 0.000 2.115 188 R HA 0.002 4.341 4.340 -0.000 0.000 0.230 188 R C 2.241 178.475 176.300 -0.111 0.000 1.111 188 R CA 1.073 57.176 56.100 0.005 0.000 0.976 188 R CB -0.196 30.170 30.300 0.109 0.000 0.870 188 R HN 0.354 nan 8.270 nan 0.000 0.445 189 M N -0.119 119.413 119.600 -0.113 0.000 2.099 189 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 189 M C 2.507 178.664 176.300 -0.238 0.000 1.067 189 M CA 1.718 56.940 55.300 -0.131 0.000 1.124 189 M CB -0.278 32.271 32.600 -0.084 0.000 1.353 189 M HN 0.258 nan 8.290 nan 0.000 0.410 190 A N -0.220 122.335 122.820 -0.442 0.000 1.902 190 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 190 A C 1.514 178.736 177.584 -0.603 0.000 1.181 190 A CA 1.690 53.294 52.037 -0.722 0.000 0.623 190 A CB -0.530 17.590 19.000 -1.466 0.000 0.818 190 A HN 0.482 nan 8.150 nan 0.000 0.443 191 F N -1.172 118.620 119.950 -0.263 0.000 2.728 191 F HA 0.271 4.798 4.527 -0.000 0.000 0.314 191 F C 2.288 177.648 175.800 -0.734 0.000 1.094 191 F CA -0.390 57.349 58.000 -0.434 0.000 1.217 191 F CB -0.641 38.022 39.000 -0.562 0.000 1.056 191 F HN 0.216 nan 8.300 nan 0.000 0.577 192 G N 0.802 109.332 108.800 -0.450 0.000 2.503 192 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 192 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 192 G C 1.678 176.504 174.900 -0.125 0.000 1.131 192 G CA 1.227 46.127 45.100 -0.333 0.000 0.756 192 G HN 0.247 nan 8.290 nan 0.000 0.572 193 N N -0.002 118.690 118.700 -0.013 0.000 2.331 193 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 193 N C 2.040 177.627 175.510 0.128 0.000 1.019 193 N CA 0.700 53.796 53.050 0.077 0.000 0.881 193 N CB -0.157 38.392 38.487 0.105 0.000 0.972 193 N HN 0.321 nan 8.380 nan 0.000 0.435 194 L N 0.714 122.013 121.223 0.126 0.000 1.988 194 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 194 L C 1.847 178.784 176.870 0.112 0.000 1.071 194 L CA 1.569 56.456 54.840 0.080 0.000 0.744 194 L CB -0.945 40.978 42.059 -0.226 0.000 0.893 194 L HN 0.015 nan 8.230 nan 0.000 0.433 195 Y N 0.311 120.519 120.300 -0.154 0.000 2.151 195 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 195 Y C 2.659 178.219 175.900 -0.567 0.000 1.166 195 Y CA 0.827 58.665 58.100 -0.436 0.000 1.163 195 Y CB -1.865 36.361 38.460 -0.391 0.000 0.974 195 Y HN 0.348 nan 8.280 nan 0.000 0.511 196 A N 0.087 122.859 122.820 -0.080 0.000 1.873 196 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 196 A C 2.567 180.162 177.584 0.019 0.000 1.186 196 A CA 1.905 53.923 52.037 -0.032 0.000 0.616 196 A CB -1.167 17.861 19.000 0.045 0.000 0.823 196 A HN 0.379 nan 8.150 nan 0.000 0.442 197 A N -1.262 121.593 122.820 0.058 0.000 1.902 197 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 197 A C 1.973 179.566 177.584 0.016 0.000 1.181 197 A CA 1.532 53.597 52.037 0.046 0.000 0.623 197 A CB -0.735 18.301 19.000 0.059 0.000 0.818 197 A HN 0.451 nan 8.150 nan 0.000 0.443 198 F N -0.219 119.689 119.950 -0.069 0.000 2.102 198 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 198 F C 2.438 178.255 175.800 0.028 0.000 1.105 198 F CA 2.116 60.088 58.000 -0.045 0.000 1.239 198 F CB -0.661 38.287 39.000 -0.085 0.000 0.991 198 F HN 0.401 nan 8.300 nan 0.000 0.474 199 H N -0.789 118.374 119.070 0.156 0.000 2.387 199 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 199 H C 1.846 177.184 175.328 0.018 0.000 1.090 199 H CA 1.041 57.121 56.048 0.055 0.000 1.332 199 H CB -0.080 29.712 29.762 0.050 0.000 1.386 199 H HN 0.192 nan 8.280 nan 0.000 0.516 200 K N 0.392 120.876 120.400 0.140 0.000 2.432 200 K HA 0.007 4.327 4.320 -0.000 0.000 0.196 200 K C 0.207 176.826 176.600 0.031 0.000 1.038 200 K CA 0.365 56.694 56.287 0.071 0.000 0.986 200 K CB 0.399 32.932 32.500 0.055 0.000 0.782 200 K HN 0.319 nan 8.250 nan 0.000 0.485 201 N N 1.294 119.998 118.700 0.007 0.000 2.642 201 N HA 0.145 4.885 4.740 -0.000 0.000 0.308 201 N C -2.853 172.643 175.510 -0.023 0.000 1.914 201 N CA -0.900 52.135 53.050 -0.026 0.000 0.893 201 N CB 1.385 39.817 38.487 -0.091 0.000 1.322 201 N HN 0.055 nan 8.380 nan 0.000 0.490 202 P HA 0.283 nan 4.420 nan 0.000 0.271 202 P C 0.501 177.924 177.300 0.204 0.000 1.216 202 P CA 0.664 63.763 63.100 -0.002 0.000 0.771 202 P CB 1.467 33.007 31.700 -0.267 0.000 0.864 203 G N 0.852 109.831 108.800 0.299 0.000 2.356 203 G HA2 0.099 4.059 3.960 -0.000 0.000 0.266 203 G HA3 0.099 4.059 3.960 -0.000 0.000 0.266 203 G C 0.250 175.249 174.900 0.165 0.000 1.312 203 G CA -0.141 45.145 45.100 0.309 0.000 0.922 203 G HN 0.358 nan 8.290 nan 0.000 0.480 204 V N -0.558 119.413 119.914 0.095 0.000 3.650 204 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 204 V C 2.201 178.331 176.094 0.061 0.000 1.281 204 V CA 0.887 63.225 62.300 0.063 0.000 1.120 204 V CB -0.322 31.520 31.823 0.033 0.000 0.856 204 V HN 0.603 nan 8.190 nan 0.000 0.443 205 I N 2.780 123.369 120.570 0.032 0.000 2.193 205 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 205 I C 2.834 178.943 176.117 -0.014 0.000 1.084 205 I CA 2.270 63.567 61.300 -0.005 0.000 1.365 205 I CB -1.866 36.105 38.000 -0.049 0.000 1.064 205 I HN 0.566 nan 8.210 nan 0.000 0.410 206 T N -1.144 113.363 114.554 -0.078 0.000 3.023 206 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 206 T C 1.633 176.460 174.700 0.213 0.000 1.093 206 T CA 0.706 62.704 62.100 -0.169 0.000 1.129 206 T CB -0.502 68.045 68.868 -0.535 0.000 0.899 206 T HN 0.535 nan 8.240 nan 0.000 0.491 207 G N 0.695 109.599 108.800 0.175 0.000 2.249 207 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.273 207 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.273 207 G C 0.023 175.028 174.900 0.175 0.000 1.036 207 G CA 0.452 45.649 45.100 0.161 0.000 0.824 207 G HN 1.110 nan 8.290 nan 0.000 0.504 208 S N -1.521 114.294 115.700 0.193 0.000 2.540 208 S HA 0.794 5.264 4.470 -0.000 0.000 0.275 208 S C 0.705 175.382 174.600 0.128 0.000 1.123 208 S CA 0.425 58.735 58.200 0.183 0.000 0.907 208 S CB 1.731 65.133 63.200 0.338 0.000 1.081 208 S HN 1.602 nan 8.310 nan 0.000 0.476 209 A N 3.222 126.086 122.820 0.072 0.000 2.267 209 A HA 0.424 4.744 4.320 -0.000 0.000 0.213 209 A C 0.370 177.804 177.584 -0.250 0.000 1.192 209 A CA 0.027 52.086 52.037 0.036 0.000 0.851 209 A CB -0.267 19.011 19.000 0.464 0.000 0.881 209 A HN 0.822 nan 8.150 nan 0.000 0.494 210 V N 0.661 120.255 119.914 -0.533 0.000 2.584 210 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 210 V C 1.613 177.609 176.094 -0.164 0.000 1.035 210 V CA 1.411 63.423 62.300 -0.479 0.000 1.172 210 V CB -0.349 31.248 31.823 -0.376 0.000 0.896 210 V HN 1.150 nan 8.190 nan 0.000 0.486 211 G N 2.693 111.405 108.800 -0.146 0.000 2.175 211 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 211 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 211 G C 0.342 175.147 174.900 -0.158 0.000 0.982 211 G CA -0.018 45.011 45.100 -0.119 0.000 0.641 211 G HN 1.395 nan 8.290 nan 0.000 0.527 212 C N -0.081 119.073 119.300 -0.243 0.000 2.382 212 C HA 0.787 5.247 4.460 -0.000 0.000 0.363 212 C C 0.141 175.061 174.990 -0.118 0.000 1.213 212 C CA -0.626 58.167 59.018 -0.375 0.000 2.363 212 C CB 1.810 28.986 27.740 -0.939 0.000 2.397 212 C HN 0.468 nan 8.230 nan 0.000 0.573 213 D N 2.133 122.520 120.400 -0.022 0.000 2.461 213 D HA 0.406 5.046 4.640 -0.000 0.000 0.240 213 D C -1.706 174.670 176.300 0.126 0.000 1.094 213 D CA -2.153 51.865 54.000 0.030 0.000 0.868 213 D CB 1.417 42.230 40.800 0.022 0.000 1.062 213 D HN 0.298 nan 8.370 nan 0.000 0.530 214 P HA -0.131 nan 4.420 nan 0.000 0.218 214 P C 0.615 177.856 177.300 -0.098 0.000 1.146 214 P CA 0.880 63.918 63.100 -0.104 0.000 0.820 214 P CB 0.362 31.641 31.700 -0.701 0.000 0.778 215 D N -1.464 118.924 120.400 -0.019 0.000 2.263 215 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 215 D C 1.738 178.265 176.300 0.377 0.000 0.971 215 D CA 1.014 55.131 54.000 0.195 0.000 0.867 215 D CB -0.159 40.822 40.800 0.303 0.000 0.929 215 D HN 0.273 nan 8.370 nan 0.000 0.492 216 L N -1.635 119.724 121.223 0.228 0.000 2.609 216 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 216 L C 1.693 178.810 176.870 0.412 0.000 1.064 216 L CA -0.107 54.819 54.840 0.143 0.000 0.873 216 L CB 0.188 42.219 42.059 -0.047 0.000 1.139 216 L HN -0.135 nan 8.230 nan 0.000 0.490 217 F N -0.055 120.092 119.950 0.327 0.000 2.335 217 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 217 F C 2.123 178.218 175.800 0.492 0.000 1.091 217 F CA 1.007 59.234 58.000 0.377 0.000 1.399 217 F CB -0.147 39.103 39.000 0.416 0.000 1.067 217 F HN 0.056 nan 8.300 nan 0.000 0.520 218 W N 0.146 121.593 121.300 0.245 0.000 2.331 218 W HA -0.252 4.408 4.660 -0.000 0.000 0.291 218 W C 2.162 178.764 176.519 0.138 0.000 1.214 218 W CA 1.233 58.687 57.345 0.181 0.000 1.228 218 W CB -0.417 29.091 29.460 0.080 0.000 1.135 218 W HN -0.019 nan 8.180 nan 0.000 0.537 219 S N -0.638 115.265 115.700 0.338 0.000 2.527 219 S HA -0.037 4.432 4.470 -0.000 0.000 0.222 219 S C 1.540 176.157 174.600 0.030 0.000 0.985 219 S CA 0.558 58.850 58.200 0.153 0.000 0.921 219 S CB 0.001 63.277 63.200 0.127 0.000 0.772 219 S HN 0.236 nan 8.310 nan 0.000 0.529 220 K N 0.820 121.205 120.400 -0.026 0.000 2.211 220 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 220 K C 1.721 178.170 176.600 -0.251 0.000 1.052 220 K CA 0.486 56.685 56.287 -0.146 0.000 0.973 220 K CB -0.073 32.293 32.500 -0.223 0.000 0.766 220 K HN 0.324 nan 8.250 nan 0.000 0.466 221 I N 1.396 121.765 120.570 -0.335 0.000 2.179 221 I HA -0.190 3.979 4.170 -0.000 0.000 0.242 221 I C -1.019 175.001 176.117 -0.162 0.000 1.088 221 I CA 1.121 62.231 61.300 -0.317 0.000 1.357 221 I CB -0.967 36.835 38.000 -0.330 0.000 1.051 221 I HN 0.031 nan 8.210 nan 0.000 0.409 222 P HA -0.125 nan 4.420 nan 0.000 0.215 222 P C 1.988 179.235 177.300 -0.087 0.000 1.153 222 P CA 1.179 64.113 63.100 -0.277 0.000 0.853 222 P CB 0.039 31.286 31.700 -0.755 0.000 0.788 223 V N -0.362 119.481 119.914 -0.118 0.000 2.287 223 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 223 V C 2.418 178.481 176.094 -0.051 0.000 1.053 223 V CA 1.708 63.964 62.300 -0.073 0.000 1.027 223 V CB -1.263 30.517 31.823 -0.072 0.000 0.646 223 V HN 0.092 nan 8.190 nan 0.000 0.447 224 L N -1.154 120.027 121.223 -0.070 0.000 2.131 224 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 224 L C 1.327 178.173 176.870 -0.040 0.000 1.092 224 L CA 0.657 55.462 54.840 -0.058 0.000 0.759 224 L CB -0.356 41.647 42.059 -0.093 0.000 0.903 224 L HN 0.322 nan 8.230 nan 0.000 0.435 225 M N -0.116 119.471 119.600 -0.021 0.000 2.228 225 M HA 0.136 4.616 4.480 -0.000 0.000 0.326 225 M C 0.682 176.976 176.300 -0.009 0.000 1.122 225 M CA 0.268 55.555 55.300 -0.022 0.000 1.161 225 M CB 0.765 33.369 32.600 0.007 0.000 1.437 225 M HN -0.026 nan 8.290 nan 0.000 0.465 226 E N 0.885 121.060 120.200 -0.041 0.000 2.855 226 E HA -0.008 4.342 4.350 -0.000 0.000 0.259 226 E C 0.656 177.225 176.600 -0.051 0.000 1.390 226 E CA -0.044 56.317 56.400 -0.066 0.000 1.069 226 E CB 0.275 29.909 29.700 -0.110 0.000 1.172 226 E HN 0.592 nan 8.360 nan 0.000 0.668 227 E N 0.152 120.300 120.200 -0.087 0.000 2.208 227 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 227 E C -0.376 176.197 176.600 -0.044 0.000 0.988 227 E CA 1.266 57.637 56.400 -0.049 0.000 0.828 227 E CB 0.328 29.978 29.700 -0.084 0.000 0.763 227 E HN 0.038 nan 8.360 nan 0.000 0.478 228 K N 0.707 121.073 120.400 -0.057 0.000 2.426 228 K HA 0.340 4.660 4.320 -0.000 0.000 0.254 228 K C -0.704 175.868 176.600 -0.048 0.000 0.936 228 K CA -0.545 55.715 56.287 -0.044 0.000 0.801 228 K CB 1.878 34.389 32.500 0.019 0.000 1.139 228 K HN 0.067 nan 8.250 nan 0.000 0.424 229 L N 3.419 124.543 121.223 -0.166 0.000 2.375 229 L HA 0.627 4.966 4.340 -0.000 0.000 0.268 229 L C -0.106 176.752 176.870 -0.020 0.000 1.058 229 L CA -1.071 53.617 54.840 -0.254 0.000 0.803 229 L CB 0.464 42.175 42.059 -0.579 0.000 1.212 229 L HN 0.576 nan 8.230 nan 0.000 0.451 230 F N 0.125 119.964 119.950 -0.185 0.000 2.654 230 F HA 0.913 5.440 4.527 -0.000 0.000 0.308 230 F C -0.895 174.855 175.800 -0.084 0.000 1.108 230 F CA -0.776 57.169 58.000 -0.090 0.000 0.957 230 F CB 1.540 40.522 39.000 -0.029 0.000 1.309 230 F HN 0.583 nan 8.300 nan 0.000 0.446 231 A N 1.853 124.750 122.820 0.129 0.000 2.566 231 A HA 0.909 5.229 4.320 -0.000 0.000 0.290 231 A C -1.863 175.845 177.584 0.206 0.000 1.071 231 A CA -0.376 51.615 52.037 -0.076 0.000 0.658 231 A CB 1.386 20.231 19.000 -0.258 0.000 1.285 231 A HN 1.896 nan 8.150 nan 0.000 0.427 232 F N -1.609 118.302 119.950 -0.066 0.000 2.900 232 F HA 0.741 5.267 4.527 -0.000 0.000 0.321 232 F C -1.680 174.022 175.800 -0.164 0.000 1.160 232 F CA -0.998 56.954 58.000 -0.079 0.000 0.890 232 F CB 0.522 39.525 39.000 0.005 0.000 1.334 232 F HN 0.394 nan 8.300 nan 0.000 0.459 233 D N -0.020 120.386 120.400 0.009 0.000 2.299 233 D HA 0.435 5.075 4.640 -0.000 0.000 0.243 233 D C -1.339 174.968 176.300 0.012 0.000 0.982 233 D CA -0.235 53.731 54.000 -0.057 0.000 0.924 233 D CB 1.704 42.491 40.800 -0.022 0.000 1.238 233 D HN 0.499 nan 8.370 nan 0.000 0.484 234 Y N -0.410 119.980 120.300 0.150 0.000 2.453 234 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 234 Y C 0.868 176.842 175.900 0.125 0.000 1.186 234 Y CA -0.546 57.672 58.100 0.197 0.000 1.200 234 Y CB 1.362 39.982 38.460 0.266 0.000 1.247 234 Y HN 0.012 nan 8.280 nan 0.000 0.482 235 T N 0.945 115.674 114.554 0.292 0.000 2.794 235 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 235 T C 0.219 175.021 174.700 0.169 0.000 0.987 235 T CA -0.448 61.757 62.100 0.176 0.000 0.993 235 T CB 1.034 69.973 68.868 0.118 0.000 0.939 235 T HN 1.057 nan 8.240 nan 0.000 0.449 236 G N 2.084 110.951 108.800 0.112 0.000 2.290 236 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.270 236 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.270 236 G C 0.271 175.232 174.900 0.102 0.000 0.891 236 G CA 0.621 45.762 45.100 0.069 0.000 1.321 236 G HN 0.902 nan 8.290 nan 0.000 0.425 237 Y N 0.887 121.172 120.300 -0.025 0.000 2.114 237 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 237 Y C 2.329 178.154 175.900 -0.125 0.000 1.119 237 Y CA 2.262 60.274 58.100 -0.146 0.000 1.108 237 Y CB -0.007 38.268 38.460 -0.308 0.000 0.995 237 Y HN 0.431 nan 8.280 nan 0.000 0.491 238 D N 0.543 120.946 120.400 0.006 0.000 2.104 238 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 238 D C 2.183 178.474 176.300 -0.015 0.000 0.994 238 D CA 1.762 55.736 54.000 -0.045 0.000 0.830 238 D CB -0.723 40.142 40.800 0.108 0.000 0.959 238 D HN 0.476 nan 8.370 nan 0.000 0.452 239 A N 0.500 123.329 122.820 0.015 0.000 2.067 239 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 239 A C 2.069 179.705 177.584 0.086 0.000 1.158 239 A CA 1.636 53.713 52.037 0.068 0.000 0.661 239 A CB -0.478 18.466 19.000 -0.094 0.000 0.801 239 A HN 0.283 nan 8.150 nan 0.000 0.452 240 S N -0.680 115.022 115.700 0.005 0.000 2.593 240 S HA 0.264 4.734 4.470 -0.000 0.000 0.217 240 S C 0.449 175.066 174.600 0.029 0.000 0.966 240 S CA -0.406 57.813 58.200 0.031 0.000 0.914 240 S CB -0.586 62.629 63.200 0.025 0.000 0.776 240 S HN 0.361 nan 8.310 nan 0.000 0.523 241 L N 3.637 124.845 121.223 -0.025 0.000 2.418 241 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 241 L C 0.674 177.749 176.870 0.341 0.000 1.135 241 L CA -0.421 54.445 54.840 0.042 0.000 0.870 241 L CB 0.586 42.576 42.059 -0.115 0.000 1.154 241 L HN 0.387 nan 8.230 nan 0.000 0.462 242 S N 2.901 118.876 115.700 0.460 0.000 2.617 242 S HA 0.422 4.892 4.470 -0.000 0.000 0.283 242 S C -1.900 172.956 174.600 0.427 0.000 1.189 242 S CA -1.484 56.939 58.200 0.371 0.000 1.036 242 S CB 1.757 65.122 63.200 0.274 0.000 1.014 242 S HN 0.342 nan 8.310 nan 0.000 0.522 243 P HA -0.171 nan 4.420 nan 0.000 0.218 243 P C 1.474 178.905 177.300 0.219 0.000 1.150 243 P CA 2.077 65.346 63.100 0.281 0.000 0.841 243 P CB -0.206 31.559 31.700 0.109 0.000 0.784 244 A N -1.979 120.867 122.820 0.044 0.000 1.972 244 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 244 A C 2.031 179.496 177.584 -0.199 0.000 1.169 244 A CA 1.360 53.310 52.037 -0.145 0.000 0.635 244 A CB -1.775 17.033 19.000 -0.320 0.000 0.810 244 A HN 0.261 nan 8.150 nan 0.000 0.446 245 W N -1.395 119.941 121.300 0.060 0.000 2.381 245 W HA -0.049 4.611 4.660 -0.000 0.000 0.301 245 W C 1.936 178.374 176.519 -0.135 0.000 1.205 245 W CA 0.468 57.761 57.345 -0.087 0.000 1.285 245 W CB -0.486 28.838 29.460 -0.226 0.000 1.133 245 W HN 0.345 nan 8.180 nan 0.000 0.521 246 F N 0.562 120.620 119.950 0.180 0.000 2.134 246 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 246 F C 2.417 178.232 175.800 0.024 0.000 1.097 246 F CA 1.254 59.295 58.000 0.068 0.000 1.264 246 F CB -0.812 38.212 39.000 0.039 0.000 1.001 246 F HN -0.208 nan 8.300 nan 0.000 0.479 247 E N 0.278 120.596 120.200 0.197 0.000 2.118 247 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 247 E C 2.375 179.018 176.600 0.073 0.000 0.992 247 E CA 1.189 57.647 56.400 0.097 0.000 0.804 247 E CB -0.592 29.138 29.700 0.050 0.000 0.741 247 E HN 0.358 nan 8.360 nan 0.000 0.458 248 A N 0.675 123.540 122.820 0.074 0.000 2.014 248 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 248 A C 2.166 179.816 177.584 0.111 0.000 1.163 248 A CA 0.678 52.767 52.037 0.087 0.000 0.652 248 A CB -0.348 18.713 19.000 0.101 0.000 0.808 248 A HN 0.224 nan 8.150 nan 0.000 0.449 249 L N 0.234 121.511 121.223 0.089 0.000 1.994 249 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 249 L C 2.176 179.052 176.870 0.009 0.000 1.071 249 L CA 2.301 57.160 54.840 0.032 0.000 0.745 249 L CB -0.642 41.374 42.059 -0.071 0.000 0.892 249 L HN 0.347 nan 8.230 nan 0.000 0.431 250 K N -1.062 119.348 120.400 0.017 0.000 2.074 250 K HA -0.224 4.095 4.320 -0.000 0.000 0.209 250 K C 2.086 178.723 176.600 0.062 0.000 1.048 250 K CA 2.098 58.405 56.287 0.033 0.000 0.926 250 K CB -0.349 32.177 32.500 0.043 0.000 0.713 250 K HN 0.370 nan 8.250 nan 0.000 0.444 251 M N 0.313 119.953 119.600 0.067 0.000 2.117 251 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 251 M C 2.158 178.511 176.300 0.088 0.000 1.065 251 M CA 1.294 56.638 55.300 0.075 0.000 1.114 251 M CB -0.130 32.513 32.600 0.072 0.000 1.361 251 M HN -0.032 nan 8.290 nan 0.000 0.408 252 V N 0.665 120.638 119.914 0.099 0.000 2.358 252 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 252 V C 2.239 178.387 176.094 0.090 0.000 1.047 252 V CA 1.517 63.876 62.300 0.098 0.000 1.035 252 V CB -0.659 31.245 31.823 0.135 0.000 0.658 252 V HN 0.458 nan 8.190 nan 0.000 0.452 253 L N -0.342 120.934 121.223 0.087 0.000 1.994 253 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 253 L C 2.591 179.593 176.870 0.221 0.000 1.071 253 L CA 1.830 56.757 54.840 0.145 0.000 0.745 253 L CB -0.747 41.381 42.059 0.115 0.000 0.892 253 L HN 0.340 nan 8.230 nan 0.000 0.431 254 E N 0.276 120.570 120.200 0.156 0.000 2.086 254 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 254 E C 2.191 178.862 176.600 0.118 0.000 1.012 254 E CA 1.689 58.168 56.400 0.130 0.000 0.812 254 E CB -0.063 29.691 29.700 0.090 0.000 0.743 254 E HN 0.264 nan 8.360 nan 0.000 0.453 255 K N 0.496 120.958 120.400 0.104 0.000 2.148 255 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 255 K C 1.966 178.619 176.600 0.088 0.000 1.050 255 K CA 1.119 57.455 56.287 0.081 0.000 0.942 255 K CB 0.004 32.544 32.500 0.067 0.000 0.724 255 K HN 0.292 nan 8.250 nan 0.000 0.446 256 I N -4.499 116.152 120.570 0.135 0.000 3.793 256 I HA 0.318 4.488 4.170 -0.000 0.000 0.315 256 I C 0.688 176.938 176.117 0.221 0.000 1.275 256 I CA 0.405 61.803 61.300 0.164 0.000 1.214 256 I CB 0.623 38.731 38.000 0.179 0.000 1.018 256 I HN 0.157 nan 8.210 nan 0.000 0.439 257 G N 1.180 110.100 108.800 0.199 0.000 2.145 257 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.145 257 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.145 257 G C -0.051 174.809 174.900 -0.066 0.000 1.017 257 G CA -0.244 44.886 45.100 0.050 0.000 0.682 257 G HN 0.351 nan 8.290 nan 0.000 0.504 258 F N 1.357 121.355 119.950 0.081 0.000 2.668 258 F HA 0.384 4.910 4.527 -0.000 0.000 0.301 258 F C 2.224 178.086 175.800 0.104 0.000 1.106 258 F CA 0.328 58.395 58.000 0.112 0.000 1.289 258 F CB 0.518 39.654 39.000 0.227 0.000 1.006 258 F HN 0.180 nan 8.300 nan 0.000 0.535 259 G N 0.802 109.709 108.800 0.178 0.000 2.505 259 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.220 259 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.220 259 G C 1.487 176.455 174.900 0.113 0.000 1.145 259 G CA 1.484 46.663 45.100 0.131 0.000 0.761 259 G HN 0.431 nan 8.290 nan 0.000 0.571 260 D N 0.823 121.271 120.400 0.081 0.000 2.310 260 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 260 D C 1.758 178.118 176.300 0.101 0.000 0.965 260 D CA 0.584 54.622 54.000 0.063 0.000 0.879 260 D CB -0.262 40.551 40.800 0.022 0.000 0.921 260 D HN 0.515 nan 8.370 nan 0.000 0.510 261 R N 1.091 121.684 120.500 0.154 0.000 2.662 261 R HA 0.205 4.545 4.340 -0.000 0.000 0.396 261 R C 1.419 177.930 176.300 0.352 0.000 1.096 261 R CA -0.025 56.216 56.100 0.235 0.000 1.081 261 R CB -0.474 29.849 30.300 0.038 0.000 1.382 261 R HN 0.163 nan 8.270 nan 0.000 0.580 262 V N -2.653 117.404 119.914 0.237 0.000 3.217 262 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 262 V C 0.930 177.054 176.094 0.051 0.000 1.135 262 V CA 1.113 63.524 62.300 0.185 0.000 1.142 262 V CB -0.240 31.653 31.823 0.117 0.000 0.754 262 V HN -0.070 nan 8.190 nan 0.000 0.484 263 D N 0.141 120.523 120.400 -0.030 0.000 2.263 263 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 263 D C 1.785 177.648 176.300 -0.729 0.000 0.971 263 D CA 1.412 55.220 54.000 -0.320 0.000 0.867 263 D CB -0.377 40.255 40.800 -0.280 0.000 0.929 263 D HN 0.628 nan 8.370 nan 0.000 0.492 264 Y N 0.353 120.470 120.300 -0.304 0.000 2.274 264 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 264 Y C 2.188 178.008 175.900 -0.133 0.000 1.145 264 Y CA 0.452 58.460 58.100 -0.155 0.000 1.203 264 Y CB -0.041 38.590 38.460 0.285 0.000 0.984 264 Y HN 0.017 nan 8.280 nan 0.000 0.533 265 I N -0.086 120.501 120.570 0.028 0.000 2.315 265 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 265 I C 1.677 177.749 176.117 -0.075 0.000 1.117 265 I CA 1.283 62.570 61.300 -0.020 0.000 1.404 265 I CB -1.201 36.765 38.000 -0.057 0.000 1.071 265 I HN 0.248 nan 8.210 nan 0.000 0.419 266 D N 0.454 120.738 120.400 -0.194 0.000 2.149 266 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 266 D C 2.121 178.433 176.300 0.021 0.000 0.990 266 D CA 1.372 55.287 54.000 -0.143 0.000 0.839 266 D CB -0.265 40.419 40.800 -0.192 0.000 0.948 266 D HN 0.336 nan 8.370 nan 0.000 0.460 267 Y N 0.514 120.829 120.300 0.026 0.000 2.373 267 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 267 Y C 2.369 178.279 175.900 0.018 0.000 1.129 267 Y CA -0.048 58.076 58.100 0.039 0.000 1.226 267 Y CB -0.888 37.602 38.460 0.050 0.000 1.000 267 Y HN -0.003 nan 8.280 nan 0.000 0.549 268 L N -0.438 120.870 121.223 0.142 0.000 2.376 268 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 268 L C 1.949 178.720 176.870 -0.164 0.000 1.133 268 L CA 0.801 55.674 54.840 0.056 0.000 0.816 268 L CB -0.339 41.804 42.059 0.140 0.000 0.933 268 L HN 0.321 nan 8.230 nan 0.000 0.449 269 N N -0.830 117.716 118.700 -0.257 0.000 2.245 269 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 269 N C 0.540 175.965 175.510 -0.142 0.000 1.036 269 N CA 0.452 53.276 53.050 -0.376 0.000 0.857 269 N CB 0.169 38.439 38.487 -0.361 0.000 1.015 269 N HN 0.219 nan 8.380 nan 0.000 0.436 270 H N 1.276 120.290 119.070 -0.094 0.000 2.908 270 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 270 H C -0.827 174.469 175.328 -0.054 0.000 1.303 270 H CA -0.551 55.457 56.048 -0.067 0.000 1.341 270 H CB -0.086 29.690 29.762 0.023 0.000 1.519 270 H HN 0.036 nan 8.280 nan 0.000 0.505 271 S N 3.194 118.697 115.700 -0.329 0.000 2.503 271 S HA 0.370 4.840 4.470 -0.000 0.000 0.301 271 S C -0.874 173.409 174.600 -0.529 0.000 1.087 271 S CA -1.047 56.979 58.200 -0.289 0.000 1.042 271 S CB 1.367 64.435 63.200 -0.220 0.000 1.043 271 S HN 0.620 nan 8.310 nan 0.000 0.489 272 H N 1.583 120.390 119.070 -0.438 0.000 2.476 272 H HA 0.476 5.031 4.556 -0.000 0.000 0.328 272 H C -0.207 174.749 175.328 -0.621 0.000 1.073 272 H CA -0.384 55.406 56.048 -0.430 0.000 1.229 272 H CB 0.689 30.304 29.762 -0.246 0.000 1.432 272 H HN 0.643 nan 8.280 nan 0.000 0.477 273 H N 3.308 121.994 119.070 -0.641 0.000 2.492 273 H HA 0.346 4.902 4.556 -0.000 0.000 0.345 273 H C -0.503 174.543 175.328 -0.471 0.000 1.136 273 H CA -0.874 54.791 56.048 -0.639 0.000 1.202 273 H CB 2.202 31.354 29.762 -1.017 0.000 1.524 273 H HN 0.391 nan 8.280 nan 0.000 0.506 274 L N 3.687 124.792 121.223 -0.196 0.000 2.294 274 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 274 L C -0.980 175.942 176.870 0.086 0.000 1.015 274 L CA -0.807 53.976 54.840 -0.095 0.000 0.831 274 L CB 0.603 42.492 42.059 -0.283 0.000 1.217 274 L HN 0.524 nan 8.230 nan 0.000 0.420 275 Y N 5.471 125.844 120.300 0.121 0.000 2.575 275 Y HA 0.406 4.956 4.550 -0.000 0.000 0.326 275 Y C 0.390 176.345 175.900 0.091 0.000 0.979 275 Y CA -0.933 57.244 58.100 0.129 0.000 1.286 275 Y CB 0.132 38.797 38.460 0.342 0.000 1.093 275 Y HN 0.678 nan 8.280 nan 0.000 0.501 276 K N 2.674 122.905 120.400 -0.283 0.000 2.147 276 K HA -0.369 3.951 4.320 -0.000 0.000 0.295 276 K C 0.292 176.786 176.600 -0.177 0.000 1.670 276 K CA 1.745 57.829 56.287 -0.339 0.000 0.554 276 K CB -1.131 30.931 32.500 -0.730 0.000 0.875 276 K HN 0.989 nan 8.250 nan 0.000 0.734 277 N N 1.436 120.035 118.700 -0.168 0.000 2.482 277 N HA 0.053 4.793 4.740 -0.000 0.000 0.220 277 N C -0.113 175.388 175.510 -0.015 0.000 1.255 277 N CA 0.329 53.343 53.050 -0.060 0.000 0.850 277 N CB 0.233 38.694 38.487 -0.044 0.000 1.127 277 N HN 0.225 nan 8.380 nan 0.000 0.475 278 K N -1.212 119.190 120.400 0.003 0.000 2.152 278 K HA 0.499 4.819 4.320 -0.000 0.000 0.257 278 K C -1.152 175.533 176.600 0.142 0.000 0.961 278 K CA -0.900 55.434 56.287 0.078 0.000 0.816 278 K CB 1.896 34.435 32.500 0.065 0.000 1.501 278 K HN -0.089 nan 8.250 nan 0.000 0.417 279 T N 0.745 115.427 114.554 0.213 0.000 3.047 279 T HA 0.399 4.748 4.350 -0.000 0.000 0.340 279 T C -1.831 172.997 174.700 0.213 0.000 1.421 279 T CA -0.890 61.342 62.100 0.219 0.000 1.090 279 T CB 0.736 69.799 68.868 0.326 0.000 1.292 279 T HN 0.607 nan 8.240 nan 0.000 0.480 280 Y N -1.139 119.007 120.300 -0.256 0.000 2.805 280 Y HA 0.891 5.441 4.550 -0.000 0.000 0.323 280 Y C -0.646 174.662 175.900 -0.986 0.000 1.279 280 Y CA -1.423 56.271 58.100 -0.676 0.000 1.103 280 Y CB 1.093 39.231 38.460 -0.537 0.000 1.324 280 Y HN 0.841 nan 8.280 nan 0.000 0.498 281 C N 1.761 120.344 119.300 -1.195 0.000 2.642 281 C HA 0.826 5.285 4.460 -0.000 0.000 0.344 281 C C -1.281 173.209 174.990 -0.833 0.000 1.110 281 C CA -0.288 57.995 59.018 -1.226 0.000 1.298 281 C CB 0.501 27.304 27.740 -1.563 0.000 1.827 281 C HN 0.784 nan 8.230 nan 0.000 0.467 282 V N 5.789 125.293 119.914 -0.685 0.000 2.769 282 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 282 V C -0.507 175.348 176.094 -0.399 0.000 1.058 282 V CA -0.650 61.327 62.300 -0.539 0.000 0.952 282 V CB 2.062 33.536 31.823 -0.581 0.000 1.019 282 V HN 0.753 nan 8.190 nan 0.000 0.445 283 K N 2.222 122.463 120.400 -0.265 0.000 2.502 283 K HA 0.637 4.957 4.320 -0.000 0.000 0.254 283 K C 0.324 176.864 176.600 -0.100 0.000 0.947 283 K CA 0.471 56.678 56.287 -0.133 0.000 0.834 283 K CB 1.341 33.813 32.500 -0.048 0.000 1.112 283 K HN 1.152 nan 8.250 nan 0.000 0.427 284 G N 2.028 110.733 108.800 -0.158 0.000 2.593 284 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.237 284 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.237 284 G C 0.100 174.948 174.900 -0.087 0.000 1.312 284 G CA 0.149 45.150 45.100 -0.166 0.000 0.896 284 G HN 1.086 nan 8.290 nan 0.000 0.574 285 G N -1.516 107.418 108.800 0.223 0.000 3.051 285 G HA2 0.196 4.156 3.960 -0.000 0.000 0.686 285 G HA3 0.196 4.156 3.960 -0.000 0.000 0.686 285 G C 0.039 175.145 174.900 0.343 0.000 1.461 285 G CA 0.811 46.096 45.100 0.309 0.000 1.129 285 G HN 1.842 nan 8.290 nan 0.000 0.601 286 M N 4.283 124.142 119.600 0.433 0.000 2.088 286 M HA 0.423 4.903 4.480 -0.000 0.000 0.346 286 M C -2.033 174.421 176.300 0.257 0.000 1.111 286 M CA -2.158 53.379 55.300 0.395 0.000 1.017 286 M CB 1.355 34.206 32.600 0.418 0.000 1.568 286 M HN 0.328 nan 8.290 nan 0.000 0.445 287 P HA 0.048 nan 4.420 nan 0.000 0.263 287 P C 0.079 177.477 177.300 0.164 0.000 1.195 287 P CA -0.002 63.223 63.100 0.209 0.000 0.762 287 P CB 0.608 32.408 31.700 0.166 0.000 0.799 288 S N 2.542 118.323 115.700 0.136 0.000 2.368 288 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 288 S C 1.848 176.497 174.600 0.081 0.000 1.030 288 S CA 1.081 59.339 58.200 0.096 0.000 0.999 288 S CB -1.280 61.960 63.200 0.068 0.000 0.844 288 S HN 0.524 nan 8.310 nan 0.000 0.459 289 G N 0.402 109.256 108.800 0.090 0.000 3.332 289 G HA2 0.312 4.272 3.960 -0.000 0.000 0.242 289 G HA3 0.312 4.272 3.960 -0.000 0.000 0.242 289 G C 0.218 175.168 174.900 0.084 0.000 1.276 289 G CA -0.299 44.850 45.100 0.081 0.000 0.988 289 G HN 0.514 nan 8.290 nan 0.000 0.517 290 C N -0.931 118.425 119.300 0.094 0.000 2.325 290 C HA 0.691 5.151 4.460 -0.000 0.000 0.370 290 C C 1.128 176.171 174.990 0.089 0.000 1.217 290 C CA -0.648 58.439 59.018 0.115 0.000 2.254 290 C CB 1.492 29.329 27.740 0.162 0.000 2.282 290 C HN 0.360 nan 8.230 nan 0.000 0.564 291 S N 0.084 115.864 115.700 0.134 0.000 2.523 291 S HA 0.457 4.927 4.470 -0.000 0.000 0.275 291 S C 1.010 175.615 174.600 0.008 0.000 1.281 291 S CA 0.740 58.995 58.200 0.091 0.000 1.050 291 S CB 0.015 63.350 63.200 0.225 0.000 0.937 291 S HN 1.868 nan 8.310 nan 0.000 0.492 292 G N 3.513 112.072 108.800 -0.402 0.000 2.179 292 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 292 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 292 G C 1.064 175.584 174.900 -0.634 0.000 0.977 292 G CA 1.209 45.783 45.100 -0.876 0.000 0.641 292 G HN 1.425 nan 8.290 nan 0.000 0.533 293 T N -1.425 113.011 114.554 -0.196 0.000 2.685 293 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 293 T C 2.355 176.987 174.700 -0.114 0.000 1.034 293 T CA 2.515 64.599 62.100 -0.027 0.000 1.149 293 T CB -0.580 68.325 68.868 0.060 0.000 0.860 293 T HN 1.024 nan 8.240 nan 0.000 0.449 294 S N 0.749 116.342 115.700 -0.179 0.000 2.370 294 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 294 S C 2.053 176.501 174.600 -0.255 0.000 1.033 294 S CA 1.309 59.424 58.200 -0.142 0.000 1.011 294 S CB -0.585 62.556 63.200 -0.098 0.000 0.852 294 S HN 0.522 nan 8.310 nan 0.000 0.457 295 I N 0.638 120.922 120.570 -0.476 0.000 2.163 295 I HA -0.086 4.084 4.170 -0.000 0.000 0.240 295 I C 2.109 177.966 176.117 -0.433 0.000 1.081 295 I CA 1.241 62.167 61.300 -0.622 0.000 1.353 295 I CB -1.467 35.969 38.000 -0.939 0.000 1.054 295 I HN 0.298 nan 8.210 nan 0.000 0.407 296 F N 1.824 121.613 119.950 -0.267 0.000 2.095 296 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 296 F C 2.463 178.189 175.800 -0.122 0.000 1.104 296 F CA 1.063 58.950 58.000 -0.188 0.000 1.232 296 F CB -1.663 37.256 39.000 -0.135 0.000 0.987 296 F HN 0.177 nan 8.300 nan 0.000 0.475 297 N N 0.127 118.878 118.700 0.085 0.000 2.104 297 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 297 N C 2.009 177.538 175.510 0.032 0.000 1.024 297 N CA 1.592 54.700 53.050 0.098 0.000 0.853 297 N CB -0.714 37.849 38.487 0.127 0.000 1.008 297 N HN 0.147 nan 8.380 nan 0.000 0.424 298 S N 0.772 116.455 115.700 -0.029 0.000 2.382 298 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 298 S C 2.016 176.623 174.600 0.012 0.000 1.027 298 S CA 0.915 59.101 58.200 -0.023 0.000 0.991 298 S CB -0.101 63.075 63.200 -0.040 0.000 0.823 298 S HN 0.320 nan 8.310 nan 0.000 0.469 299 M N 0.546 120.176 119.600 0.049 0.000 2.099 299 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 299 M C 1.989 178.304 176.300 0.025 0.000 1.067 299 M CA 1.381 56.782 55.300 0.169 0.000 1.124 299 M CB -0.497 32.268 32.600 0.275 0.000 1.353 299 M HN 0.253 nan 8.290 nan 0.000 0.410 300 I N 0.201 120.776 120.570 0.008 0.000 2.127 300 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 300 I C 2.370 178.406 176.117 -0.136 0.000 1.075 300 I CA 1.099 62.356 61.300 -0.071 0.000 1.334 300 I CB -0.762 37.138 38.000 -0.166 0.000 1.040 300 I HN 0.411 nan 8.210 nan 0.000 0.405 301 N N 1.487 120.152 118.700 -0.060 0.000 2.096 301 N HA -0.262 4.478 4.740 -0.000 0.000 0.195 301 N C 1.478 176.930 175.510 -0.096 0.000 1.017 301 N CA 1.770 54.791 53.050 -0.049 0.000 0.870 301 N CB -0.441 38.003 38.487 -0.071 0.000 1.024 301 N HN 0.413 nan 8.380 nan 0.000 0.434 302 N N 0.354 118.932 118.700 -0.205 0.000 2.289 302 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 302 N C 1.769 177.114 175.510 -0.275 0.000 1.016 302 N CA 0.569 53.404 53.050 -0.358 0.000 0.872 302 N CB 0.073 37.999 38.487 -0.934 0.000 0.973 302 N HN 0.360 nan 8.380 nan 0.000 0.433 303 L N 0.682 121.799 121.223 -0.176 0.000 2.084 303 L HA -0.003 4.336 4.340 -0.000 0.000 0.202 303 L C 2.285 179.186 176.870 0.052 0.000 1.074 303 L CA 0.509 55.368 54.840 0.032 0.000 0.757 303 L CB -0.355 41.819 42.059 0.191 0.000 0.918 303 L HN 0.039 nan 8.230 nan 0.000 0.444 304 I N 0.348 120.794 120.570 -0.207 0.000 2.113 304 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 304 I C 2.456 178.553 176.117 -0.033 0.000 1.064 304 I CA 1.832 62.933 61.300 -0.331 0.000 1.320 304 I CB -0.231 37.522 38.000 -0.412 0.000 1.028 304 I HN 0.218 nan 8.210 nan 0.000 0.406 305 I N -0.102 120.497 120.570 0.047 0.000 2.286 305 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 305 I C 2.707 178.883 176.117 0.098 0.000 1.104 305 I CA 1.109 62.492 61.300 0.139 0.000 1.397 305 I CB -0.387 37.741 38.000 0.214 0.000 1.072 305 I HN 0.163 nan 8.210 nan 0.000 0.417 306 R N 0.238 120.784 120.500 0.078 0.000 2.091 306 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 306 R C 2.348 178.691 176.300 0.071 0.000 1.136 306 R CA 2.087 58.236 56.100 0.082 0.000 0.959 306 R CB -0.567 29.807 30.300 0.123 0.000 0.856 306 R HN 0.295 nan 8.270 nan 0.000 0.437 307 T N 1.319 115.925 114.554 0.087 0.000 2.684 307 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 307 T C 1.759 176.449 174.700 -0.017 0.000 1.036 307 T CA 1.244 63.388 62.100 0.073 0.000 1.148 307 T CB -0.118 68.790 68.868 0.068 0.000 0.863 307 T HN 0.144 nan 8.240 nan 0.000 0.436 308 L N 0.315 121.517 121.223 -0.034 0.000 2.109 308 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 308 L C 2.501 179.323 176.870 -0.081 0.000 1.086 308 L CA 0.850 55.653 54.840 -0.061 0.000 0.760 308 L CB -0.634 41.389 42.059 -0.061 0.000 0.910 308 L HN 0.245 nan 8.230 nan 0.000 0.437 309 L N -0.183 121.007 121.223 -0.056 0.000 2.131 309 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 309 L C 2.483 179.321 176.870 -0.052 0.000 1.092 309 L CA 1.221 56.016 54.840 -0.074 0.000 0.759 309 L CB -0.331 41.654 42.059 -0.123 0.000 0.903 309 L HN 0.329 nan 8.230 nan 0.000 0.435 310 L N -0.398 120.791 121.223 -0.057 0.000 2.131 310 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 310 L C 2.615 179.318 176.870 -0.277 0.000 1.087 310 L CA 0.903 55.724 54.840 -0.033 0.000 0.767 310 L CB -0.383 41.761 42.059 0.141 0.000 0.917 310 L HN 0.192 nan 8.230 nan 0.000 0.441 311 K N 0.021 120.101 120.400 -0.533 0.000 2.002 311 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 311 K C 1.944 178.318 176.600 -0.376 0.000 1.048 311 K CA 2.087 57.911 56.287 -0.771 0.000 0.930 311 K CB -0.185 32.022 32.500 -0.488 0.000 0.714 311 K HN 0.089 nan 8.250 nan 0.000 0.438 312 T N -0.578 113.824 114.554 -0.255 0.000 2.706 312 T HA -0.055 4.294 4.350 -0.000 0.000 0.255 312 T C 0.130 174.609 174.700 -0.369 0.000 1.048 312 T CA 1.126 63.046 62.100 -0.301 0.000 1.153 312 T CB -0.274 68.435 68.868 -0.265 0.000 0.865 312 T HN 0.151 nan 8.240 nan 0.000 0.414 313 Y N 2.862 123.047 120.300 -0.192 0.000 2.802 313 Y HA 0.317 4.866 4.550 -0.000 0.000 0.330 313 Y C 0.607 176.443 175.900 -0.106 0.000 1.193 313 Y CA -0.967 57.036 58.100 -0.161 0.000 1.427 313 Y CB -0.010 38.318 38.460 -0.220 0.000 1.357 313 Y HN 0.046 nan 8.280 nan 0.000 0.501 314 K N 1.388 121.787 120.400 -0.002 0.000 2.561 314 K HA 0.040 4.359 4.320 -0.000 0.000 0.280 314 K C 1.263 177.901 176.600 0.062 0.000 0.975 314 K CA 1.312 57.619 56.287 0.033 0.000 1.024 314 K CB 0.037 32.547 32.500 0.016 0.000 0.883 314 K HN 0.922 nan 8.250 nan 0.000 0.496 315 G N 3.624 112.467 108.800 0.072 0.000 2.189 315 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 315 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 315 G C 0.317 175.271 174.900 0.091 0.000 0.975 315 G CA 0.329 45.475 45.100 0.077 0.000 0.644 315 G HN 0.766 nan 8.290 nan 0.000 0.537 316 I N 1.250 121.867 120.570 0.078 0.000 2.775 316 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 316 I C 0.149 176.335 176.117 0.114 0.000 1.203 316 I CA 0.101 61.440 61.300 0.065 0.000 1.433 316 I CB 0.481 38.426 38.000 -0.091 0.000 1.354 316 I HN 0.143 nan 8.210 nan 0.000 0.579 317 D N 6.876 127.426 120.400 0.250 0.000 2.359 317 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 317 D C 0.794 177.220 176.300 0.210 0.000 1.118 317 D CA -0.137 53.992 54.000 0.215 0.000 0.844 317 D CB 1.015 41.980 40.800 0.274 0.000 1.059 317 D HN 0.472 nan 8.370 nan 0.000 0.493 318 L N 2.512 123.722 121.223 -0.023 0.000 2.376 318 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 318 L C 0.932 177.760 176.870 -0.071 0.000 1.133 318 L CA 0.533 55.247 54.840 -0.209 0.000 0.816 318 L CB -0.003 41.548 42.059 -0.846 0.000 0.933 318 L HN 0.359 nan 8.230 nan 0.000 0.449 319 D N -1.126 119.262 120.400 -0.019 0.000 2.378 319 D HA -0.111 4.529 4.640 -0.000 0.000 0.222 319 D C 1.486 177.617 176.300 -0.282 0.000 0.980 319 D CA 0.950 54.913 54.000 -0.063 0.000 0.907 319 D CB 0.071 40.763 40.800 -0.179 0.000 0.899 319 D HN 0.285 nan 8.370 nan 0.000 0.527 320 H N -0.745 118.362 119.070 0.060 0.000 2.592 320 H HA 0.203 4.759 4.556 -0.000 0.000 0.279 320 H C 0.029 175.348 175.328 -0.015 0.000 1.089 320 H CA -0.507 55.479 56.048 -0.102 0.000 1.150 320 H CB 0.304 29.843 29.762 -0.372 0.000 1.575 320 H HN 0.098 nan 8.280 nan 0.000 0.547 321 L N 2.179 123.571 121.223 0.281 0.000 2.319 321 L HA 0.302 4.641 4.340 -0.000 0.000 0.280 321 L C -0.481 176.490 176.870 0.169 0.000 1.099 321 L CA -0.153 54.877 54.840 0.317 0.000 0.828 321 L CB 0.582 42.814 42.059 0.288 0.000 1.150 321 L HN -0.248 nan 8.230 nan 0.000 0.442 322 K N 7.632 128.095 120.400 0.105 0.000 2.535 322 K HA 0.509 4.829 4.320 -0.000 0.000 0.253 322 K C -1.007 175.560 176.600 -0.056 0.000 0.953 322 K CA -0.230 56.072 56.287 0.024 0.000 0.863 322 K CB 1.574 34.070 32.500 -0.008 0.000 1.111 322 K HN 0.865 nan 8.250 nan 0.000 0.431 323 M N 1.488 121.054 119.600 -0.057 0.000 2.501 323 M HA 0.649 5.129 4.480 -0.000 0.000 0.293 323 M C -1.062 175.172 176.300 -0.110 0.000 1.192 323 M CA -0.814 54.397 55.300 -0.149 0.000 0.886 323 M CB 2.120 34.637 32.600 -0.139 0.000 1.710 323 M HN 0.273 nan 8.290 nan 0.000 0.457 324 I N 2.170 122.619 120.570 -0.201 0.000 2.478 324 I HA 0.792 4.962 4.170 -0.000 0.000 0.287 324 I C -0.669 175.378 176.117 -0.117 0.000 1.042 324 I CA -0.851 60.395 61.300 -0.090 0.000 1.067 324 I CB 2.061 40.033 38.000 -0.047 0.000 1.233 324 I HN 0.983 nan 8.210 nan 0.000 0.431 325 A N 5.363 128.234 122.820 0.085 0.000 2.337 325 A HA 0.734 5.054 4.320 -0.000 0.000 0.331 325 A C -1.723 176.059 177.584 0.329 0.000 1.137 325 A CA -0.377 51.760 52.037 0.167 0.000 0.807 325 A CB 1.267 20.290 19.000 0.039 0.000 1.250 325 A HN 0.607 nan 8.150 nan 0.000 0.468 326 Y N 1.523 121.976 120.300 0.255 0.000 2.646 326 Y HA 0.477 5.026 4.550 -0.000 0.000 0.334 326 Y C 0.958 176.832 175.900 -0.044 0.000 1.004 326 Y CA 0.269 58.412 58.100 0.072 0.000 1.301 326 Y CB 0.719 39.142 38.460 -0.062 0.000 1.093 326 Y HN 1.600 nan 8.280 nan 0.000 0.530 327 G N 4.086 112.959 108.800 0.122 0.000 2.622 327 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.307 327 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.307 327 G C 0.968 175.714 174.900 -0.257 0.000 1.226 327 G CA 0.773 45.860 45.100 -0.022 0.000 0.997 327 G HN 0.645 nan 8.290 nan 0.000 0.551 328 D N 1.191 121.305 120.400 -0.477 0.000 2.312 328 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 328 D C 0.664 176.819 176.300 -0.243 0.000 0.964 328 D CA 1.053 54.543 54.000 -0.850 0.000 0.877 328 D CB -0.293 39.790 40.800 -1.194 0.000 0.924 328 D HN 0.373 nan 8.370 nan 0.000 0.515 329 D N 0.307 120.667 120.400 -0.068 0.000 2.341 329 D HA 0.306 4.946 4.640 -0.000 0.000 0.245 329 D C -0.865 175.550 176.300 0.191 0.000 1.106 329 D CA -0.310 53.740 54.000 0.084 0.000 0.905 329 D CB 1.798 42.678 40.800 0.134 0.000 1.202 329 D HN -0.118 nan 8.370 nan 0.000 0.426 330 V N 4.878 124.824 119.914 0.053 0.000 2.950 330 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 330 V C -1.334 174.460 176.094 -0.500 0.000 1.297 330 V CA -0.830 61.334 62.300 -0.225 0.000 0.962 330 V CB 2.026 33.669 31.823 -0.300 0.000 1.081 330 V HN 0.555 nan 8.190 nan 0.000 0.432 331 I N 5.750 125.831 120.570 -0.816 0.000 2.433 331 I HA 0.909 5.079 4.170 -0.000 0.000 0.292 331 I C -0.164 175.549 176.117 -0.673 0.000 1.001 331 I CA -0.244 60.605 61.300 -0.753 0.000 1.119 331 I CB 1.661 39.148 38.000 -0.856 0.000 1.289 331 I HN 0.906 nan 8.210 nan 0.000 0.438 332 A N 5.191 127.561 122.820 -0.750 0.000 2.498 332 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 332 A C -0.863 176.278 177.584 -0.739 0.000 1.075 332 A CA -0.339 51.206 52.037 -0.819 0.000 0.714 332 A CB 1.891 20.120 19.000 -1.286 0.000 1.299 332 A HN 0.743 nan 8.150 nan 0.000 0.407 333 S N 0.012 115.489 115.700 -0.370 0.000 2.732 333 S HA 0.917 5.387 4.470 -0.000 0.000 0.293 333 S C -1.098 173.635 174.600 0.222 0.000 1.159 333 S CA -0.639 57.499 58.200 -0.102 0.000 0.847 333 S CB 1.567 64.683 63.200 -0.140 0.000 1.169 333 S HN 1.807 nan 8.310 nan 0.000 0.501 334 Y N -0.371 119.955 120.300 0.043 0.000 2.583 334 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 334 Y C -2.840 173.010 175.900 -0.083 0.000 1.185 334 Y CA -1.398 56.720 58.100 0.029 0.000 1.107 334 Y CB 1.695 40.194 38.460 0.064 0.000 1.344 334 Y HN 0.489 nan 8.280 nan 0.000 0.463 335 P HA -0.029 nan 4.420 nan 0.000 0.223 335 P C -0.588 176.336 177.300 -0.627 0.000 1.151 335 P CA 1.712 64.413 63.100 -0.665 0.000 0.787 335 P CB 0.220 31.343 31.700 -0.961 0.000 0.788 336 H N -1.418 117.681 119.070 0.047 0.000 2.797 336 H HA 0.296 4.852 4.556 -0.000 0.000 0.372 336 H C -0.033 175.368 175.328 0.121 0.000 1.168 336 H CA -1.033 55.074 56.048 0.099 0.000 1.163 336 H CB 1.063 30.884 29.762 0.099 0.000 1.778 336 H HN -0.054 nan 8.280 nan 0.000 0.551 337 E N 1.218 121.502 120.200 0.140 0.000 2.384 337 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 337 E C -0.672 175.838 176.600 -0.151 0.000 1.012 337 E CA -0.542 55.869 56.400 0.019 0.000 0.901 337 E CB 0.747 30.461 29.700 0.025 0.000 0.967 337 E HN 0.392 nan 8.360 nan 0.000 0.435 338 V N 1.770 121.521 119.914 -0.272 0.000 2.656 338 V HA 0.471 4.591 4.120 -0.000 0.000 0.307 338 V C -1.021 174.909 176.094 -0.274 0.000 1.051 338 V CA -1.023 60.945 62.300 -0.554 0.000 0.893 338 V CB 1.922 33.084 31.823 -1.102 0.000 0.999 338 V HN 0.798 nan 8.190 nan 0.000 0.426 339 D N 4.130 124.485 120.400 -0.074 0.000 2.280 339 D HA 0.618 5.258 4.640 -0.000 0.000 0.243 339 D C 0.840 177.078 176.300 -0.103 0.000 1.129 339 D CA 0.349 54.329 54.000 -0.033 0.000 0.848 339 D CB 1.985 42.788 40.800 0.006 0.000 1.107 339 D HN 0.856 nan 8.370 nan 0.000 0.471 340 A N 2.916 125.707 122.820 -0.049 0.000 2.067 340 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 340 A C 2.032 179.383 177.584 -0.388 0.000 1.156 340 A CA 1.326 53.339 52.037 -0.039 0.000 0.683 340 A CB -0.394 18.812 19.000 0.344 0.000 0.808 340 A HN 0.602 nan 8.150 nan 0.000 0.455 341 S N 0.172 115.486 115.700 -0.643 0.000 2.402 341 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 341 S C 1.781 176.056 174.600 -0.541 0.000 1.021 341 S CA 1.308 58.881 58.200 -1.044 0.000 0.974 341 S CB -0.606 62.124 63.200 -0.784 0.000 0.800 341 S HN 0.464 nan 8.310 nan 0.000 0.484 342 L N 0.489 121.503 121.223 -0.349 0.000 2.131 342 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 342 L C 2.549 179.267 176.870 -0.254 0.000 1.087 342 L CA 0.717 55.393 54.840 -0.273 0.000 0.767 342 L CB -0.600 41.307 42.059 -0.255 0.000 0.917 342 L HN 0.282 nan 8.230 nan 0.000 0.441 343 L N -0.026 121.043 121.223 -0.257 0.000 2.056 343 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 343 L C 2.918 179.604 176.870 -0.307 0.000 1.078 343 L CA 1.106 55.784 54.840 -0.269 0.000 0.749 343 L CB -0.749 41.120 42.059 -0.317 0.000 0.901 343 L HN 0.225 nan 8.230 nan 0.000 0.433 344 A N -0.260 122.342 122.820 -0.363 0.000 1.933 344 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 344 A C 2.192 179.674 177.584 -0.170 0.000 1.175 344 A CA 1.910 53.783 52.037 -0.273 0.000 0.628 344 A CB -0.495 18.354 19.000 -0.252 0.000 0.814 344 A HN 0.431 nan 8.150 nan 0.000 0.444 345 Q N 0.790 120.470 119.800 -0.200 0.000 1.975 345 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 345 Q C 2.109 178.064 176.000 -0.076 0.000 0.990 345 Q CA 2.843 58.564 55.803 -0.136 0.000 0.845 345 Q CB -0.850 27.788 28.738 -0.165 0.000 0.913 345 Q HN 0.515 nan 8.270 nan 0.000 0.420 346 S N -0.043 115.611 115.700 -0.077 0.000 2.420 346 S HA -0.126 4.344 4.470 -0.000 0.000 0.237 346 S C 1.826 176.507 174.600 0.135 0.000 1.023 346 S CA 0.922 59.125 58.200 0.005 0.000 0.991 346 S CB -0.932 62.262 63.200 -0.011 0.000 0.792 346 S HN 0.675 nan 8.310 nan 0.000 0.488 347 G N 2.388 111.231 108.800 0.073 0.000 2.421 347 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 347 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 347 G C 1.307 176.325 174.900 0.198 0.000 1.171 347 G CA 0.865 46.056 45.100 0.152 0.000 0.775 347 G HN 0.506 nan 8.290 nan 0.000 0.543 348 K N 0.483 120.940 120.400 0.095 0.000 2.163 348 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 348 K C 1.713 178.358 176.600 0.075 0.000 1.048 348 K CA 1.611 57.944 56.287 0.076 0.000 0.928 348 K CB -0.191 32.324 32.500 0.025 0.000 0.716 348 K HN 0.193 nan 8.250 nan 0.000 0.459 349 D N -0.757 119.664 120.400 0.034 0.000 2.349 349 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 349 D C 0.458 176.646 176.300 -0.187 0.000 1.029 349 D CA 0.825 54.760 54.000 -0.107 0.000 0.879 349 D CB 0.126 40.792 40.800 -0.223 0.000 0.906 349 D HN 0.328 nan 8.370 nan 0.000 0.528 350 Y N -0.765 119.628 120.300 0.154 0.000 2.660 350 Y HA 0.352 4.902 4.550 -0.000 0.000 0.254 350 Y C 1.728 177.804 175.900 0.293 0.000 1.176 350 Y CA -0.222 58.029 58.100 0.251 0.000 1.195 350 Y CB 0.908 39.648 38.460 0.467 0.000 1.190 350 Y HN -0.019 nan 8.280 nan 0.000 0.535 351 G N 0.494 109.470 108.800 0.293 0.000 2.179 351 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 351 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 351 G C -0.003 175.031 174.900 0.223 0.000 0.977 351 G CA -0.100 45.139 45.100 0.232 0.000 0.641 351 G HN 0.264 nan 8.290 nan 0.000 0.533 352 L N 1.571 122.954 121.223 0.266 0.000 2.290 352 L HA 0.465 4.804 4.340 -0.000 0.000 0.284 352 L C 0.282 177.283 176.870 0.218 0.000 1.078 352 L CA -0.206 54.786 54.840 0.255 0.000 0.815 352 L CB 1.440 43.672 42.059 0.288 0.000 1.162 352 L HN 0.059 nan 8.230 nan 0.000 0.435 353 T N 5.018 119.717 114.554 0.241 0.000 2.832 353 T HA 0.508 4.858 4.350 -0.000 0.000 0.313 353 T C -0.050 174.766 174.700 0.193 0.000 1.035 353 T CA -0.319 61.893 62.100 0.187 0.000 0.950 353 T CB 0.283 69.249 68.868 0.162 0.000 0.984 353 T HN 0.374 nan 8.240 nan 0.000 0.486 354 M N 3.379 123.051 119.600 0.120 0.000 2.205 354 M HA 0.451 4.931 4.480 -0.000 0.000 0.344 354 M C 0.475 176.896 176.300 0.203 0.000 1.085 354 M CA -0.714 54.638 55.300 0.087 0.000 1.001 354 M CB 1.756 34.268 32.600 -0.147 0.000 1.626 354 M HN 0.546 nan 8.290 nan 0.000 0.442 355 T N 0.436 115.079 114.554 0.149 0.000 2.930 355 T HA 0.727 5.077 4.350 -0.000 0.000 0.290 355 T C -2.925 171.607 174.700 -0.280 0.000 1.052 355 T CA -2.463 59.632 62.100 -0.008 0.000 1.017 355 T CB 1.621 70.470 68.868 -0.030 0.000 1.137 355 T HN 0.227 nan 8.240 nan 0.000 0.511 356 P HA 0.302 nan 4.420 nan 0.000 0.267 356 P C -0.332 176.792 177.300 -0.293 0.000 1.200 356 P CA -0.159 62.443 63.100 -0.830 0.000 0.772 356 P CB 0.049 31.232 31.700 -0.861 0.000 0.855 357 A N 2.860 125.584 122.820 -0.161 0.000 2.546 357 A HA 0.130 4.450 4.320 -0.000 0.000 0.243 357 A C 0.425 177.951 177.584 -0.096 0.000 1.063 357 A CA 0.359 52.333 52.037 -0.106 0.000 0.757 357 A CB -0.984 17.964 19.000 -0.088 0.000 0.991 357 A HN 0.712 nan 8.150 nan 0.000 0.503 358 D N 0.622 120.973 120.400 -0.081 0.000 2.835 358 D HA -0.164 4.476 4.640 -0.000 0.000 0.230 358 D C 0.351 176.625 176.300 -0.042 0.000 1.130 358 D CA 1.579 55.547 54.000 -0.054 0.000 0.738 358 D CB -1.625 39.154 40.800 -0.035 0.000 1.090 358 D HN 0.896 nan 8.370 nan 0.000 0.433 359 K N -2.383 117.980 120.400 -0.061 0.000 3.349 359 K HA -0.234 4.085 4.320 -0.000 0.000 0.310 359 K C -0.228 176.338 176.600 -0.056 0.000 1.267 359 K CA 1.156 57.412 56.287 -0.052 0.000 0.920 359 K CB -1.762 30.723 32.500 -0.025 0.000 1.240 359 K HN 0.448 nan 8.250 nan 0.000 0.453 360 S N 0.134 115.789 115.700 -0.074 0.000 2.568 360 S HA 0.274 4.744 4.470 -0.000 0.000 0.282 360 S C 1.576 176.118 174.600 -0.097 0.000 1.338 360 S CA -0.061 58.098 58.200 -0.068 0.000 1.045 360 S CB 1.519 64.679 63.200 -0.067 0.000 0.873 360 S HN 0.381 nan 8.310 nan 0.000 0.516 361 A N 2.143 124.930 122.820 -0.055 0.000 2.016 361 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 361 A C 1.214 178.771 177.584 -0.044 0.000 1.162 361 A CA 0.946 52.959 52.037 -0.041 0.000 0.662 361 A CB -0.531 18.464 19.000 -0.008 0.000 0.812 361 A HN 0.837 nan 8.150 nan 0.000 0.450 362 T N -3.726 110.802 114.554 -0.043 0.000 2.924 362 T HA 0.642 4.992 4.350 -0.000 0.000 0.291 362 T C -0.529 174.150 174.700 -0.036 0.000 1.045 362 T CA -0.685 61.425 62.100 0.018 0.000 1.015 362 T CB 1.105 70.012 68.868 0.065 0.000 1.103 362 T HN 0.035 nan 8.240 nan 0.000 0.496 363 F N 1.328 121.287 119.950 0.015 0.000 2.472 363 F HA 0.454 4.981 4.527 -0.000 0.000 0.364 363 F C 1.100 176.911 175.800 0.019 0.000 1.090 363 F CA -0.079 57.933 58.000 0.020 0.000 1.188 363 F CB 0.501 39.508 39.000 0.011 0.000 1.105 363 F HN 0.596 nan 8.300 nan 0.000 0.536 364 E N 0.531 120.815 120.200 0.141 0.000 2.392 364 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 364 E C -0.773 175.877 176.600 0.084 0.000 0.924 364 E CA -1.045 55.413 56.400 0.097 0.000 0.784 364 E CB 1.671 31.405 29.700 0.056 0.000 1.292 364 E HN 0.342 nan 8.360 nan 0.000 0.447 365 T N 1.140 115.730 114.554 0.061 0.000 2.866 365 T HA 0.041 4.391 4.350 -0.000 0.000 0.293 365 T C -0.159 174.551 174.700 0.017 0.000 1.005 365 T CA 0.021 62.145 62.100 0.041 0.000 1.162 365 T CB -0.009 68.876 68.868 0.028 0.000 0.968 365 T HN 0.077 nan 8.240 nan 0.000 0.530 366 V N 5.739 125.650 119.914 -0.005 0.000 2.461 366 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 366 V C 0.808 176.815 176.094 -0.144 0.000 1.047 366 V CA -0.426 61.833 62.300 -0.068 0.000 0.955 366 V CB 1.027 32.791 31.823 -0.098 0.000 0.988 366 V HN 1.124 nan 8.190 nan 0.000 0.471 367 T N 0.209 114.685 114.554 -0.129 0.000 2.907 367 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 367 T C 0.293 174.921 174.700 -0.119 0.000 1.043 367 T CA -0.713 61.308 62.100 -0.132 0.000 1.003 367 T CB 1.067 69.938 68.868 0.005 0.000 1.084 367 T HN 0.526 nan 8.240 nan 0.000 0.483 368 W N 0.392 121.663 121.300 -0.048 0.000 2.462 368 W HA -0.037 4.623 4.660 -0.000 0.000 0.261 368 W C 2.096 178.659 176.519 0.073 0.000 1.210 368 W CA 0.762 58.074 57.345 -0.054 0.000 1.175 368 W CB 0.038 29.466 29.460 -0.053 0.000 1.137 368 W HN 0.890 nan 8.180 nan 0.000 0.599 369 E N 0.587 120.958 120.200 0.284 0.000 2.251 369 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 369 E C 1.879 178.675 176.600 0.327 0.000 0.964 369 E CA 1.360 57.922 56.400 0.270 0.000 0.868 369 E CB -0.156 29.648 29.700 0.173 0.000 0.828 369 E HN 0.176 nan 8.360 nan 0.000 0.481 370 N N -0.136 118.718 118.700 0.257 0.000 2.197 370 N HA 0.003 4.743 4.740 -0.000 0.000 0.201 370 N C 0.011 175.626 175.510 0.176 0.000 1.148 370 N CA -0.108 53.123 53.050 0.301 0.000 0.883 370 N CB 0.161 38.750 38.487 0.169 0.000 1.012 370 N HN 0.053 nan 8.380 nan 0.000 0.507 371 V N 2.215 122.182 119.914 0.089 0.000 2.637 371 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 371 V C -0.050 176.045 176.094 0.002 0.000 1.046 371 V CA 0.286 62.550 62.300 -0.060 0.000 1.066 371 V CB 0.659 32.314 31.823 -0.280 0.000 0.968 371 V HN 0.595 nan 8.190 nan 0.000 0.483 372 T N 4.417 118.927 114.554 -0.073 0.000 2.900 372 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 372 T C -1.097 173.751 174.700 0.247 0.000 1.044 372 T CA -0.596 61.492 62.100 -0.020 0.000 0.995 372 T CB 1.661 70.286 68.868 -0.405 0.000 1.072 372 T HN 0.579 nan 8.240 nan 0.000 0.473 373 F N 3.681 123.757 119.950 0.211 0.000 2.578 373 F HA 0.562 5.089 4.527 -0.000 0.000 0.311 373 F C 0.238 176.192 175.800 0.257 0.000 1.094 373 F CA -2.344 55.783 58.000 0.211 0.000 0.923 373 F CB 1.263 40.425 39.000 0.269 0.000 1.230 373 F HN 0.801 nan 8.300 nan 0.000 0.450 374 L N 5.955 127.029 121.223 -0.247 0.000 3.781 374 L HA -0.381 3.959 4.340 -0.000 0.000 0.426 374 L C 0.799 177.561 176.870 -0.180 0.000 1.197 374 L CA 0.952 55.602 54.840 -0.317 0.000 0.907 374 L CB -1.475 40.350 42.059 -0.389 0.000 1.812 374 L HN 0.858 nan 8.230 nan 0.000 0.956 375 K N -2.711 117.622 120.400 -0.111 0.000 3.407 375 K HA -0.190 4.130 4.320 -0.000 0.000 0.312 375 K C 0.402 176.932 176.600 -0.117 0.000 1.302 375 K CA 1.617 57.833 56.287 -0.118 0.000 0.931 375 K CB -0.743 31.680 32.500 -0.128 0.000 1.257 375 K HN 0.575 nan 8.250 nan 0.000 0.454 376 R N -0.373 120.080 120.500 -0.078 0.000 2.711 376 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 376 R C 0.040 176.341 176.300 0.003 0.000 0.968 376 R CA -0.716 55.334 56.100 -0.083 0.000 0.924 376 R CB 0.709 30.805 30.300 -0.340 0.000 1.162 376 R HN -0.123 nan 8.270 nan 0.000 0.465 377 F N 0.751 120.742 119.950 0.067 0.000 2.362 377 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 377 F C 0.043 175.980 175.800 0.229 0.000 1.161 377 F CA -0.137 58.001 58.000 0.230 0.000 1.085 377 F CB 0.651 39.743 39.000 0.152 0.000 1.311 377 F HN 0.245 nan 8.300 nan 0.000 0.524 378 F N 1.482 121.765 119.950 0.555 0.000 2.449 378 F HA 0.593 5.120 4.527 -0.000 0.000 0.342 378 F C -0.318 175.674 175.800 0.320 0.000 1.127 378 F CA -0.853 57.426 58.000 0.466 0.000 0.975 378 F CB 1.206 40.413 39.000 0.344 0.000 1.146 378 F HN 0.037 nan 8.300 nan 0.000 0.444 379 R N 2.286 123.020 120.500 0.390 0.000 2.510 379 R HA 0.553 4.893 4.340 -0.000 0.000 0.294 379 R C -0.775 175.689 176.300 0.274 0.000 1.056 379 R CA -1.023 55.241 56.100 0.274 0.000 0.918 379 R CB 1.793 32.207 30.300 0.189 0.000 1.187 379 R HN 0.725 nan 8.270 nan 0.000 0.437 380 A N 2.272 125.206 122.820 0.189 0.000 2.511 380 A HA 0.041 4.361 4.320 -0.000 0.000 0.242 380 A C 0.174 177.901 177.584 0.237 0.000 1.069 380 A CA 0.005 52.134 52.037 0.153 0.000 0.763 380 A CB 0.032 19.075 19.000 0.071 0.000 1.001 380 A HN 0.651 nan 8.150 nan 0.000 0.498 381 D N 1.178 121.729 120.400 0.251 0.000 2.443 381 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 381 D C 1.133 177.578 176.300 0.242 0.000 1.136 381 D CA 0.523 54.752 54.000 0.381 0.000 0.879 381 D CB 0.569 41.627 40.800 0.431 0.000 1.195 381 D HN 0.621 nan 8.370 nan 0.000 0.443 382 E N 1.997 122.340 120.200 0.238 0.000 2.107 382 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 382 E C 1.437 178.090 176.600 0.088 0.000 0.982 382 E CA 0.644 57.121 56.400 0.128 0.000 0.809 382 E CB 0.182 29.937 29.700 0.091 0.000 0.756 382 E HN 0.413 nan 8.360 nan 0.000 0.459 383 K N 0.018 120.504 120.400 0.144 0.000 2.044 383 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 383 K C -0.165 176.259 176.600 -0.294 0.000 1.049 383 K CA 0.791 57.052 56.287 -0.043 0.000 0.945 383 K CB 0.324 32.876 32.500 0.088 0.000 0.724 383 K HN 0.024 nan 8.250 nan 0.000 0.440 384 Y N 0.139 120.408 120.300 -0.053 0.000 2.686 384 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 384 Y C -2.127 173.498 175.900 -0.458 0.000 0.996 384 Y CA -2.598 55.279 58.100 -0.373 0.000 1.293 384 Y CB 1.574 39.613 38.460 -0.702 0.000 1.092 384 Y HN 0.108 nan 8.280 nan 0.000 0.524 385 P HA -0.209 nan 4.420 nan 0.000 0.217 385 P C 1.273 178.556 177.300 -0.029 0.000 1.148 385 P CA 1.615 64.710 63.100 -0.008 0.000 0.828 385 P CB -0.079 31.669 31.700 0.080 0.000 0.783 386 F N -1.915 118.019 119.950 -0.027 0.000 2.407 386 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 386 F C 0.779 176.476 175.800 -0.170 0.000 1.097 386 F CA -0.073 57.866 58.000 -0.102 0.000 1.422 386 F CB -1.442 37.489 39.000 -0.115 0.000 1.067 386 F HN -0.271 nan 8.300 nan 0.000 0.539 387 L N 3.238 124.128 121.223 -0.555 0.000 2.281 387 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 387 L C -0.203 176.610 176.870 -0.095 0.000 1.074 387 L CA -0.572 53.945 54.840 -0.538 0.000 0.817 387 L CB 0.901 42.329 42.059 -1.052 0.000 1.168 387 L HN 0.030 nan 8.230 nan 0.000 0.434 388 I N 2.623 123.257 120.570 0.107 0.000 2.412 388 I HA 0.307 4.477 4.170 -0.000 0.000 0.296 388 I C 0.247 176.613 176.117 0.415 0.000 0.987 388 I CA -0.519 60.939 61.300 0.264 0.000 1.180 388 I CB 1.375 39.536 38.000 0.269 0.000 1.340 388 I HN 0.483 nan 8.210 nan 0.000 0.455 389 H N 6.148 125.384 119.070 0.278 0.000 2.580 389 H HA 0.273 4.829 4.556 -0.000 0.000 0.322 389 H C -2.189 172.949 175.328 -0.316 0.000 1.082 389 H CA -1.660 54.272 56.048 -0.194 0.000 1.383 389 H CB 1.239 30.814 29.762 -0.311 0.000 1.450 389 H HN 0.180 nan 8.280 nan 0.000 0.505 390 P HA 0.056 nan 4.420 nan 0.000 0.286 390 P C -0.466 176.413 177.300 -0.702 0.000 1.321 390 P CA -0.355 62.071 63.100 -1.125 0.000 0.790 390 P CB 0.622 31.341 31.700 -1.635 0.000 0.897 391 V N 5.557 125.292 119.914 -0.298 0.000 2.275 391 V HA 0.314 4.433 4.120 -0.000 0.000 0.272 391 V C 0.465 176.542 176.094 -0.029 0.000 1.028 391 V CA -0.463 61.742 62.300 -0.159 0.000 0.810 391 V CB 0.841 32.637 31.823 -0.044 0.000 1.043 391 V HN 0.572 nan 8.190 nan 0.000 0.453 392 M N 7.655 127.169 119.600 -0.143 0.000 2.180 392 M HA 0.482 4.962 4.480 -0.000 0.000 0.358 392 M C -2.555 173.685 176.300 -0.099 0.000 1.233 392 M CA -1.542 53.703 55.300 -0.091 0.000 1.114 392 M CB 1.830 34.326 32.600 -0.173 0.000 1.594 392 M HN 0.284 nan 8.290 nan 0.000 0.467 393 P HA 0.071 nan 4.420 nan 0.000 0.271 393 P C 0.495 177.662 177.300 -0.223 0.000 1.218 393 P CA -0.321 62.716 63.100 -0.105 0.000 0.780 393 P CB 0.549 32.237 31.700 -0.019 0.000 0.901 394 M N 1.956 121.367 119.600 -0.315 0.000 2.202 394 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 394 M C 1.813 177.716 176.300 -0.660 0.000 1.063 394 M CA 1.793 56.740 55.300 -0.588 0.000 1.097 394 M CB -1.272 30.967 32.600 -0.600 0.000 1.382 394 M HN 0.458 nan 8.290 nan 0.000 0.413 395 K N 0.996 121.207 120.400 -0.315 0.000 2.077 395 K HA -0.215 4.105 4.320 -0.000 0.000 0.213 395 K C 1.608 178.135 176.600 -0.122 0.000 1.051 395 K CA 1.991 58.196 56.287 -0.137 0.000 0.929 395 K CB 0.046 32.522 32.500 -0.040 0.000 0.715 395 K HN 0.510 nan 8.250 nan 0.000 0.451 396 E N -0.330 119.781 120.200 -0.149 0.000 2.318 396 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 396 E C 2.031 178.557 176.600 -0.123 0.000 0.998 396 E CA 0.572 56.913 56.400 -0.098 0.000 0.859 396 E CB 0.047 29.695 29.700 -0.086 0.000 0.812 396 E HN 0.399 nan 8.360 nan 0.000 0.492 397 I N 1.126 121.549 120.570 -0.245 0.000 2.500 397 I HA -0.173 3.997 4.170 -0.000 0.000 0.252 397 I C 2.144 178.143 176.117 -0.197 0.000 1.142 397 I CA 1.009 62.154 61.300 -0.259 0.000 1.451 397 I CB -0.271 37.465 38.000 -0.439 0.000 1.093 397 I HN 0.111 nan 8.210 nan 0.000 0.430 398 H N 0.326 119.262 119.070 -0.223 0.000 2.357 398 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 398 H C 2.050 177.323 175.328 -0.092 0.000 1.082 398 H CA 0.898 56.808 56.048 -0.230 0.000 1.342 398 H CB 0.186 29.900 29.762 -0.079 0.000 1.389 398 H HN 0.259 nan 8.280 nan 0.000 0.511 399 E N 0.476 120.737 120.200 0.102 0.000 2.058 399 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 399 E C 2.425 179.146 176.600 0.201 0.000 0.997 399 E CA 1.034 57.517 56.400 0.138 0.000 0.801 399 E CB -0.380 29.369 29.700 0.081 0.000 0.746 399 E HN 0.273 nan 8.360 nan 0.000 0.450 400 S N 0.911 116.687 115.700 0.127 0.000 2.356 400 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 400 S C 2.077 176.841 174.600 0.272 0.000 1.032 400 S CA 0.857 59.181 58.200 0.206 0.000 1.005 400 S CB -0.212 63.090 63.200 0.171 0.000 0.867 400 S HN 0.265 nan 8.310 nan 0.000 0.449 401 I N 0.954 121.555 120.570 0.051 0.000 2.614 401 I HA -0.031 4.138 4.170 -0.000 0.000 0.258 401 I C 2.136 178.302 176.117 0.081 0.000 1.189 401 I CA 0.820 62.054 61.300 -0.111 0.000 1.462 401 I CB -0.083 37.710 38.000 -0.345 0.000 1.092 401 I HN 0.263 nan 8.210 nan 0.000 0.442 402 R N -0.428 120.133 120.500 0.102 0.000 2.339 402 R HA -0.045 4.295 4.340 -0.000 0.000 0.199 402 R C -0.722 175.403 176.300 -0.291 0.000 1.018 402 R CA 0.515 56.547 56.100 -0.114 0.000 1.036 402 R CB -0.067 30.032 30.300 -0.335 0.000 0.899 402 R HN 0.247 nan 8.270 nan 0.000 0.473 403 W N -1.370 120.040 121.300 0.183 0.000 3.031 403 W HA 0.413 5.073 4.660 -0.000 0.000 0.337 403 W C -0.177 176.483 176.519 0.235 0.000 1.187 403 W CA -0.708 56.755 57.345 0.196 0.000 1.166 403 W CB 1.467 31.010 29.460 0.138 0.000 1.437 403 W HN -0.379 nan 8.180 nan 0.000 0.551 404 T N 0.003 114.801 114.554 0.408 0.000 2.894 404 T HA 0.345 4.695 4.350 -0.000 0.000 0.309 404 T C -0.033 174.779 174.700 0.186 0.000 1.208 404 T CA -0.638 61.625 62.100 0.272 0.000 1.016 404 T CB 1.622 70.629 68.868 0.231 0.000 1.192 404 T HN 0.531 nan 8.240 nan 0.000 0.491 405 K N 1.076 121.534 120.400 0.097 0.000 2.361 405 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 405 K C -0.578 176.054 176.600 0.054 0.000 1.032 405 K CA 0.094 56.418 56.287 0.061 0.000 1.048 405 K CB 0.398 32.905 32.500 0.011 0.000 0.842 405 K HN 0.534 nan 8.250 nan 0.000 0.526 406 D N -0.818 119.619 120.400 0.063 0.000 2.301 406 D HA 0.088 4.728 4.640 -0.000 0.000 0.203 406 D C -2.546 173.795 176.300 0.068 0.000 1.300 406 D CA -1.324 52.708 54.000 0.053 0.000 0.899 406 D CB 1.446 42.266 40.800 0.034 0.000 1.597 406 D HN -0.286 nan 8.370 nan 0.000 0.538 407 P HA -0.135 nan 4.420 nan 0.000 0.222 407 P C 1.304 178.643 177.300 0.065 0.000 1.142 407 P CA 0.545 63.688 63.100 0.071 0.000 0.788 407 P CB 0.134 31.858 31.700 0.040 0.000 0.767 408 R N -0.002 120.528 120.500 0.050 0.000 2.316 408 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 408 R C 0.735 177.069 176.300 0.057 0.000 1.137 408 R CA 1.132 57.258 56.100 0.044 0.000 1.012 408 R CB -0.459 29.861 30.300 0.033 0.000 0.859 408 R HN 0.198 nan 8.270 nan 0.000 0.474 409 N N -0.661 118.086 118.700 0.078 0.000 2.236 409 N HA -0.000 4.739 4.740 -0.000 0.000 0.196 409 N C 0.859 176.457 175.510 0.146 0.000 1.114 409 N CA 0.354 53.459 53.050 0.092 0.000 0.859 409 N CB 0.475 39.005 38.487 0.072 0.000 0.982 409 N HN 0.099 nan 8.380 nan 0.000 0.493 410 T N 1.190 115.838 114.554 0.156 0.000 2.685 410 T HA -0.245 4.104 4.350 -0.000 0.000 0.268 410 T C 1.911 176.708 174.700 0.163 0.000 1.034 410 T CA 1.594 63.813 62.100 0.198 0.000 1.149 410 T CB -0.020 68.955 68.868 0.179 0.000 0.860 410 T HN 0.266 nan 8.240 nan 0.000 0.449 411 Q N 1.244 121.114 119.800 0.117 0.000 1.993 411 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 411 Q C 1.917 177.971 176.000 0.091 0.000 0.984 411 Q CA 1.919 57.774 55.803 0.088 0.000 0.837 411 Q CB -0.521 28.256 28.738 0.064 0.000 0.902 411 Q HN 0.364 nan 8.270 nan 0.000 0.423 412 D N -0.795 119.663 120.400 0.097 0.000 2.104 412 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 412 D C 1.768 178.156 176.300 0.146 0.000 0.994 412 D CA 1.637 55.693 54.000 0.095 0.000 0.830 412 D CB -0.543 40.301 40.800 0.074 0.000 0.959 412 D HN 0.549 nan 8.370 nan 0.000 0.452 413 H N 0.220 119.318 119.070 0.047 0.000 2.253 413 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 413 H C 2.056 177.409 175.328 0.042 0.000 1.074 413 H CA 1.549 57.626 56.048 0.048 0.000 1.263 413 H CB 0.012 29.816 29.762 0.070 0.000 1.363 413 H HN -0.082 nan 8.280 nan 0.000 0.489 414 V N 1.288 121.198 119.914 -0.007 0.000 2.469 414 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 414 V C 2.621 178.713 176.094 -0.004 0.000 1.064 414 V CA 2.188 64.406 62.300 -0.137 0.000 1.066 414 V CB -0.684 31.019 31.823 -0.200 0.000 0.667 414 V HN 0.453 nan 8.190 nan 0.000 0.461 415 R N 0.034 120.561 120.500 0.045 0.000 2.073 415 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 415 R C 2.432 178.787 176.300 0.092 0.000 1.120 415 R CA 1.684 57.825 56.100 0.069 0.000 0.967 415 R CB -0.443 29.889 30.300 0.053 0.000 0.862 415 R HN 0.406 nan 8.270 nan 0.000 0.436 416 S N 1.242 116.998 115.700 0.094 0.000 2.374 416 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 416 S C 1.816 176.474 174.600 0.097 0.000 1.037 416 S CA 1.478 59.733 58.200 0.091 0.000 1.024 416 S CB -0.241 63.017 63.200 0.096 0.000 0.861 416 S HN 0.323 nan 8.310 nan 0.000 0.456 417 L N 0.363 121.654 121.223 0.113 0.000 2.191 417 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 417 L C 2.433 179.402 176.870 0.166 0.000 1.103 417 L CA 0.705 55.604 54.840 0.098 0.000 0.769 417 L CB -0.736 41.378 42.059 0.092 0.000 0.908 417 L HN 0.438 nan 8.230 nan 0.000 0.438 418 C N -0.238 119.222 119.300 0.266 0.000 2.435 418 C HA -0.103 4.357 4.460 -0.000 0.000 0.279 418 C C 2.697 177.848 174.990 0.269 0.000 1.321 418 C CA 0.354 59.620 59.018 0.413 0.000 1.752 418 C CB -0.639 27.339 27.740 0.397 0.000 1.959 418 C HN 0.443 nan 8.230 nan 0.000 0.500 419 L N -0.010 121.317 121.223 0.173 0.000 2.217 419 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 419 L C 2.269 179.247 176.870 0.181 0.000 1.107 419 L CA 1.275 56.229 54.840 0.190 0.000 0.783 419 L CB -0.491 41.631 42.059 0.106 0.000 0.919 419 L HN 0.420 nan 8.230 nan 0.000 0.442 420 L N -0.768 120.491 121.223 0.060 0.000 2.209 420 L HA 0.001 4.340 4.340 -0.000 0.000 0.207 420 L C 2.740 179.529 176.870 -0.136 0.000 1.094 420 L CA 0.744 55.552 54.840 -0.053 0.000 0.790 420 L CB -0.492 41.509 42.059 -0.097 0.000 0.932 420 L HN 0.139 nan 8.230 nan 0.000 0.447 421 A N 0.511 123.274 122.820 -0.095 0.000 1.930 421 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 421 A C 2.099 179.621 177.584 -0.104 0.000 1.176 421 A CA 0.836 52.774 52.037 -0.165 0.000 0.632 421 A CB -0.765 18.085 19.000 -0.251 0.000 0.819 421 A HN 0.677 nan 8.150 nan 0.000 0.445 422 W N -0.058 121.067 121.300 -0.291 0.000 2.421 422 W HA -0.151 4.509 4.660 -0.000 0.000 0.270 422 W C 1.168 177.465 176.519 -0.369 0.000 1.233 422 W CA 1.253 58.297 57.345 -0.501 0.000 1.226 422 W CB -1.058 27.753 29.460 -1.082 0.000 1.121 422 W HN 0.471 nan 8.180 nan 0.000 0.579 423 H N 1.235 119.550 119.070 -1.259 0.000 2.489 423 H HA -0.078 4.478 4.556 -0.000 0.000 0.293 423 H C 1.598 176.500 175.328 -0.710 0.000 1.066 423 H CA 1.269 56.534 56.048 -1.306 0.000 1.305 423 H CB -0.470 28.623 29.762 -1.114 0.000 1.386 423 H HN 0.325 nan 8.280 nan 0.000 0.551 424 N N 0.512 119.016 118.700 -0.327 0.000 2.550 424 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 424 N C 0.796 176.207 175.510 -0.164 0.000 1.110 424 N CA 0.863 53.784 53.050 -0.215 0.000 0.912 424 N CB 0.653 39.041 38.487 -0.165 0.000 0.968 424 N HN 0.413 nan 8.380 nan 0.000 0.448 425 G N 0.761 109.480 108.800 -0.135 0.000 2.497 425 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 425 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 425 G C 0.129 174.952 174.900 -0.129 0.000 1.288 425 G CA -0.277 44.748 45.100 -0.126 0.000 0.899 425 G HN 0.156 nan 8.290 nan 0.000 0.608 426 E N -0.608 119.265 120.200 -0.545 0.000 2.152 426 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 426 E C 2.013 178.495 176.600 -0.196 0.000 0.983 426 E CA 1.323 57.284 56.400 -0.730 0.000 0.818 426 E CB 0.022 29.064 29.700 -1.096 0.000 0.758 426 E HN 0.589 nan 8.360 nan 0.000 0.467 427 E N 0.204 120.313 120.200 -0.151 0.000 2.107 427 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 427 E C 1.913 178.514 176.600 0.002 0.000 0.982 427 E CA 0.655 57.016 56.400 -0.065 0.000 0.809 427 E CB 0.147 29.804 29.700 -0.072 0.000 0.756 427 E HN 0.142 nan 8.360 nan 0.000 0.459 428 E N -0.102 120.108 120.200 0.016 0.000 2.107 428 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 428 E C 1.791 178.485 176.600 0.157 0.000 0.982 428 E CA 0.609 57.044 56.400 0.059 0.000 0.809 428 E CB -0.277 29.427 29.700 0.008 0.000 0.756 428 E HN 0.356 nan 8.360 nan 0.000 0.459 429 Y N 2.472 122.817 120.300 0.075 0.000 2.114 429 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 429 Y C 1.895 177.926 175.900 0.219 0.000 1.143 429 Y CA 1.699 59.917 58.100 0.196 0.000 1.135 429 Y CB -0.372 38.272 38.460 0.307 0.000 0.980 429 Y HN 0.034 nan 8.280 nan 0.000 0.499 430 N N 0.628 119.369 118.700 0.068 0.000 2.289 430 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 430 N C 1.830 177.318 175.510 -0.036 0.000 1.016 430 N CA 1.518 54.541 53.050 -0.045 0.000 0.872 430 N CB -0.379 38.113 38.487 0.008 0.000 0.973 430 N HN 0.509 nan 8.380 nan 0.000 0.433 431 K N -0.213 120.208 120.400 0.035 0.000 2.103 431 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 431 K C 1.899 178.578 176.600 0.131 0.000 1.052 431 K CA 0.433 56.756 56.287 0.059 0.000 0.945 431 K CB -0.225 32.320 32.500 0.075 0.000 0.722 431 K HN -0.060 nan 8.250 nan 0.000 0.443 432 F N 2.371 122.316 119.950 -0.009 0.000 2.043 432 F HA -0.198 4.328 4.527 -0.000 0.000 0.297 432 F C 1.684 177.459 175.800 -0.042 0.000 1.121 432 F CA 1.582 59.607 58.000 0.041 0.000 1.199 432 F CB -0.602 38.386 39.000 -0.020 0.000 0.968 432 F HN -0.039 nan 8.300 nan 0.000 0.478 433 L N -0.327 120.734 121.223 -0.271 0.000 2.127 433 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 433 L C 2.708 179.457 176.870 -0.201 0.000 1.089 433 L CA 1.063 55.696 54.840 -0.345 0.000 0.757 433 L CB -1.442 40.414 42.059 -0.339 0.000 0.899 433 L HN 0.269 nan 8.230 nan 0.000 0.434 434 A N 0.367 123.112 122.820 -0.126 0.000 1.841 434 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 434 A C 2.363 179.881 177.584 -0.110 0.000 1.199 434 A CA 1.618 53.600 52.037 -0.091 0.000 0.621 434 A CB -0.432 18.532 19.000 -0.060 0.000 0.835 434 A HN 0.221 nan 8.150 nan 0.000 0.445 435 K N -0.345 119.979 120.400 -0.127 0.000 2.032 435 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 435 K C 1.939 178.427 176.600 -0.186 0.000 1.054 435 K CA 1.894 58.036 56.287 -0.240 0.000 0.941 435 K CB -0.824 31.436 32.500 -0.400 0.000 0.720 435 K HN 0.618 nan 8.250 nan 0.000 0.449 436 I N 0.733 121.203 120.570 -0.167 0.000 2.151 436 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 436 I C 2.212 178.371 176.117 0.070 0.000 1.080 436 I CA 1.445 62.670 61.300 -0.124 0.000 1.339 436 I CB -0.253 37.493 38.000 -0.423 0.000 1.039 436 I HN 0.183 nan 8.210 nan 0.000 0.409 437 R N 0.400 120.879 120.500 -0.035 0.000 2.323 437 R HA -0.033 4.307 4.340 -0.000 0.000 0.198 437 R C 2.141 178.434 176.300 -0.011 0.000 0.988 437 R CA 0.889 56.984 56.100 -0.009 0.000 1.041 437 R CB -0.197 30.078 30.300 -0.043 0.000 0.926 437 R HN 0.411 nan 8.270 nan 0.000 0.476 438 S N -0.192 115.494 115.700 -0.024 0.000 2.561 438 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 438 S C 0.837 175.418 174.600 -0.031 0.000 0.977 438 S CA 0.003 58.176 58.200 -0.046 0.000 0.926 438 S CB -0.155 62.990 63.200 -0.091 0.000 0.769 438 S HN 0.106 nan 8.310 nan 0.000 0.533 439 V N -3.603 116.310 119.914 -0.002 0.000 2.914 439 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 439 V C -2.304 173.767 176.094 -0.039 0.000 1.084 439 V CA -2.394 59.882 62.300 -0.039 0.000 0.963 439 V CB 1.360 33.129 31.823 -0.091 0.000 1.025 439 V HN -0.132 nan 8.190 nan 0.000 0.432 440 P HA -0.081 nan 4.420 nan 0.000 0.215 440 P C 1.716 178.989 177.300 -0.045 0.000 1.157 440 P CA 1.558 64.630 63.100 -0.046 0.000 0.874 440 P CB 0.159 31.827 31.700 -0.053 0.000 0.790 441 I N -0.665 119.849 120.570 -0.093 0.000 2.264 441 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 441 I C 2.435 178.563 176.117 0.017 0.000 1.111 441 I CA 1.750 62.999 61.300 -0.085 0.000 1.382 441 I CB -1.130 36.750 38.000 -0.201 0.000 1.060 441 I HN 0.032 nan 8.210 nan 0.000 0.418 442 G N 0.572 109.422 108.800 0.083 0.000 2.462 442 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 442 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 442 G C 1.695 176.649 174.900 0.091 0.000 1.121 442 G CA 0.386 45.628 45.100 0.237 0.000 0.758 442 G HN 0.376 nan 8.290 nan 0.000 0.559 443 R N 0.068 120.593 120.500 0.041 0.000 2.310 443 R HA 0.333 4.673 4.340 -0.000 0.000 0.202 443 R C 2.179 178.488 176.300 0.014 0.000 0.933 443 R CA 0.431 56.540 56.100 0.015 0.000 1.054 443 R CB 0.260 30.559 30.300 -0.000 0.000 0.985 443 R HN 0.303 nan 8.270 nan 0.000 0.489 444 A N 0.568 123.402 122.820 0.024 0.000 2.267 444 A HA 0.209 4.529 4.320 -0.000 0.000 0.213 444 A C 0.606 178.208 177.584 0.029 0.000 1.192 444 A CA -0.057 51.992 52.037 0.020 0.000 0.851 444 A CB 0.307 19.316 19.000 0.014 0.000 0.881 444 A HN 0.091 nan 8.150 nan 0.000 0.494 445 L N 0.961 122.208 121.223 0.041 0.000 2.265 445 L HA 0.283 4.623 4.340 -0.000 0.000 0.288 445 L C -0.581 176.301 176.870 0.020 0.000 1.058 445 L CA -0.612 54.253 54.840 0.041 0.000 0.809 445 L CB 1.220 43.316 42.059 0.061 0.000 1.179 445 L HN 0.192 nan 8.230 nan 0.000 0.429 446 D N 4.697 125.109 120.400 0.019 0.000 2.374 446 D HA 0.378 5.018 4.640 -0.000 0.000 0.240 446 D C -0.743 175.566 176.300 0.014 0.000 1.229 446 D CA -0.116 53.892 54.000 0.013 0.000 0.895 446 D CB 0.471 41.278 40.800 0.013 0.000 1.046 446 D HN 0.284 nan 8.370 nan 0.000 0.498 447 L N 5.037 126.267 121.223 0.011 0.000 2.329 447 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 447 L C -1.975 174.925 176.870 0.050 0.000 1.014 447 L CA -2.175 52.681 54.840 0.027 0.000 0.814 447 L CB 1.552 43.607 42.059 -0.008 0.000 1.257 447 L HN 0.339 nan 8.230 nan 0.000 0.424 448 P HA 0.211 nan 4.420 nan 0.000 0.279 448 P C -0.821 176.569 177.300 0.151 0.000 1.239 448 P CA -0.517 62.614 63.100 0.051 0.000 0.789 448 P CB 0.702 32.383 31.700 -0.032 0.000 0.933 449 E N 1.237 121.503 120.200 0.111 0.000 2.349 449 E HA 0.017 4.367 4.350 -0.000 0.000 0.262 449 E C 0.920 177.618 176.600 0.164 0.000 1.088 449 E CA -0.464 56.068 56.400 0.219 0.000 0.899 449 E CB 0.167 29.952 29.700 0.141 0.000 1.044 449 E HN 0.456 nan 8.360 nan 0.000 0.420 450 Y N 2.444 122.865 120.300 0.202 0.000 2.029 450 Y HA -0.392 4.158 4.550 -0.000 0.000 0.269 450 Y C 2.445 178.270 175.900 -0.126 0.000 1.201 450 Y CA 3.095 61.174 58.100 -0.035 0.000 1.115 450 Y CB -0.458 38.070 38.460 0.114 0.000 0.945 450 Y HN 0.585 nan 8.280 nan 0.000 0.497 451 S N -1.915 113.859 115.700 0.124 0.000 2.419 451 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 451 S C 1.813 176.381 174.600 -0.052 0.000 1.019 451 S CA 1.646 59.908 58.200 0.103 0.000 0.982 451 S CB -1.071 62.225 63.200 0.161 0.000 0.789 451 S HN 0.568 nan 8.310 nan 0.000 0.490 452 T N 3.035 117.514 114.554 -0.125 0.000 2.770 452 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 452 T C 1.768 176.266 174.700 -0.337 0.000 1.039 452 T CA 1.317 63.317 62.100 -0.166 0.000 1.142 452 T CB -0.499 68.295 68.868 -0.123 0.000 0.868 452 T HN 0.319 nan 8.240 nan 0.000 0.435 453 L N -0.378 120.471 121.223 -0.624 0.000 2.046 453 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 453 L C 2.447 178.620 176.870 -1.162 0.000 1.077 453 L CA 1.414 55.604 54.840 -1.083 0.000 0.747 453 L CB -0.668 40.246 42.059 -1.908 0.000 0.896 453 L HN 0.187 nan 8.230 nan 0.000 0.432 454 Y N 1.362 120.920 120.300 -1.236 0.000 2.097 454 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 454 Y C 2.898 178.752 175.900 -0.075 0.000 1.152 454 Y CA 2.052 59.823 58.100 -0.548 0.000 1.136 454 Y CB -0.305 37.976 38.460 -0.298 0.000 0.975 454 Y HN 0.034 nan 8.280 nan 0.000 0.498 455 R N 0.733 121.154 120.500 -0.132 0.000 2.096 455 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 455 R C 2.421 178.655 176.300 -0.112 0.000 1.127 455 R CA 1.681 57.709 56.100 -0.120 0.000 0.968 455 R CB -0.624 29.648 30.300 -0.046 0.000 0.861 455 R HN 0.276 nan 8.270 nan 0.000 0.440 456 R N -0.973 119.446 120.500 -0.136 0.000 2.091 456 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 456 R C 1.817 178.123 176.300 0.010 0.000 1.136 456 R CA 1.887 57.931 56.100 -0.092 0.000 0.959 456 R CB -0.559 29.649 30.300 -0.154 0.000 0.856 456 R HN 0.374 nan 8.270 nan 0.000 0.437 457 W N 1.266 122.476 121.300 -0.149 0.000 2.381 457 W HA -0.144 4.516 4.660 -0.000 0.000 0.321 457 W C 1.888 178.425 176.519 0.030 0.000 1.196 457 W CA 1.324 58.678 57.345 0.014 0.000 1.304 457 W CB -0.814 28.827 29.460 0.302 0.000 1.166 457 W HN -0.016 nan 8.180 nan 0.000 0.473 458 L N 0.533 121.760 121.223 0.007 0.000 2.010 458 L HA -0.338 4.002 4.340 -0.000 0.000 0.219 458 L C 2.208 179.011 176.870 -0.113 0.000 1.077 458 L CA 2.047 56.763 54.840 -0.207 0.000 0.773 458 L CB -1.223 40.612 42.059 -0.374 0.000 0.892 458 L HN -0.017 nan 8.230 nan 0.000 0.436 459 D N -0.368 119.973 120.400 -0.099 0.000 2.182 459 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 459 D C 2.341 178.585 176.300 -0.093 0.000 0.986 459 D CA 1.661 55.614 54.000 -0.078 0.000 0.847 459 D CB -0.175 40.585 40.800 -0.066 0.000 0.942 459 D HN 0.419 nan 8.370 nan 0.000 0.467 460 S N -0.847 114.756 115.700 -0.161 0.000 2.555 460 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 460 S C 0.802 175.179 174.600 -0.372 0.000 0.978 460 S CA -0.104 57.941 58.200 -0.258 0.000 0.934 460 S CB -0.395 62.635 63.200 -0.283 0.000 0.766 460 S HN 0.022 nan 8.310 nan 0.000 0.533 461 F N 0.000 119.821 119.950 -0.215 0.000 2.286 461 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 461 F CA 0.000 57.882 58.000 -0.197 0.000 1.383 461 F CB 0.000 38.821 39.000 -0.298 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574