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 3k4p_1_B DATA FIRST_RESID 7 DATA SEQUENCE ScDTVDQGYQ cFSETSHLWG QYAPFFSLAN ESVISPEVPA GcRVTFAQVL DATA SEQUENCE SRHGARYPTD SKGKKYSALI EEIQQNATTF DGKYAFLKTY NYSLGADDLT DATA SEQUENCE PFGEQELVNS GIKFYQRYES LTRNIVPFIR SSGSSRVIAS GKKFIEGFQS DATA SEQUENCE TKLKDPRAQP GQSSPKIDVV ISEASSSNNT LDPGTcTVFE DSELADTVEA DATA SEQUENCE NFTATFVPSI RQRLENDLSG VTLTDTEVTY LMDMcSFDTI STSTVDTKLS DATA SEQUENCE PFcDLFTHDE WINYDYLQSL KKYYGHGAGN PLGPTQGVGY ANELIARLTH DATA SEQUENCE SPVHDDTSSN HTLDSSPATF PLNSTLYADF SHDNGIISIL FALGLYNGTK DATA SEQUENCE PLSTTTVENI TQTDGFSSAW TVPFASRLYV EMMQcQAEQE PLVRVLVNDR DATA SEQUENCE VVPLHGcPVD ALGRcTRDSF VRGLSFARSG GDWAEcFA 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.550 174.600 -0.084 0.000 1.055 7 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 7 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 8 c N 0.668 119.183 118.600 -0.142 0.000 3.038 8 c HA 0.551 5.115 4.570 -0.009 0.000 0.279 8 c C 0.253 174.224 174.090 -0.198 0.000 1.276 8 c CA -0.455 55.749 56.329 -0.208 0.000 1.697 8 c CB -0.964 41.338 42.510 -0.347 0.000 2.032 8 c HN 0.382 nan 8.230 nan 0.000 0.636 9 D N 2.517 122.856 120.400 -0.103 0.000 2.464 9 D HA 0.426 5.060 4.640 -0.009 0.000 0.243 9 D C 0.119 176.469 176.300 0.084 0.000 1.104 9 D CA 0.475 54.492 54.000 0.029 0.000 0.883 9 D CB 1.131 42.019 40.800 0.147 0.000 1.050 9 D HN 0.596 nan 8.370 nan 0.000 0.524 10 T N -1.121 113.487 114.554 0.090 0.000 2.940 10 T HA 0.345 4.689 4.350 -0.009 0.000 0.288 10 T C 1.329 176.100 174.700 0.118 0.000 1.045 10 T CA -0.725 61.424 62.100 0.081 0.000 1.018 10 T CB 1.277 70.176 68.868 0.051 0.000 1.151 10 T HN -0.052 nan 8.240 nan 0.000 0.529 11 V N 0.628 120.594 119.914 0.087 0.000 2.427 11 V HA -0.105 4.010 4.120 -0.009 0.000 0.248 11 V C 2.323 178.492 176.094 0.126 0.000 1.051 11 V CA 1.961 64.314 62.300 0.089 0.000 1.048 11 V CB -0.604 31.246 31.823 0.045 0.000 0.666 11 V HN 0.963 nan 8.190 nan 0.000 0.456 12 D N -1.207 119.260 120.400 0.110 0.000 2.201 12 D HA -0.060 4.575 4.640 -0.009 0.000 0.209 12 D C 2.035 178.439 176.300 0.173 0.000 0.961 12 D CA 0.687 54.759 54.000 0.120 0.000 0.861 12 D CB 0.340 41.179 40.800 0.066 0.000 0.997 12 D HN 0.331 nan 8.370 nan 0.000 0.486 13 Q N 0.013 119.897 119.800 0.140 0.000 2.319 13 Q HA 0.201 4.535 4.340 -0.009 0.000 0.209 13 Q C 1.143 177.206 176.000 0.106 0.000 0.884 13 Q CA 0.341 56.206 55.803 0.103 0.000 0.938 13 Q CB 1.639 30.403 28.738 0.044 0.000 1.098 13 Q HN 0.293 nan 8.270 nan 0.000 0.517 14 G N 1.485 110.427 108.800 0.236 0.000 2.512 14 G HA2 -0.352 3.602 3.960 -0.009 0.000 0.254 14 G HA3 -0.352 3.602 3.960 -0.009 0.000 0.254 14 G C -0.760 174.308 174.900 0.280 0.000 1.199 14 G CA -0.067 45.227 45.100 0.323 0.000 0.941 14 G HN 0.354 nan 8.290 nan 0.000 0.569 15 Y N 2.565 122.990 120.300 0.208 0.000 2.594 15 Y HA 0.589 5.135 4.550 -0.006 0.000 0.342 15 Y C 1.404 177.424 175.900 0.201 0.000 1.010 15 Y CA -0.114 58.138 58.100 0.253 0.000 1.270 15 Y CB 0.720 39.419 38.460 0.398 0.000 1.125 15 Y HN 0.366 nan 8.280 nan 0.000 0.513 16 Q N 3.884 123.593 119.800 -0.152 0.000 2.194 16 Q HA 0.180 4.515 4.340 -0.009 0.000 0.214 16 Q C 0.064 175.794 176.000 -0.449 0.000 0.838 16 Q CA -0.020 55.682 55.803 -0.168 0.000 0.972 16 Q CB 0.164 28.839 28.738 -0.105 0.000 1.131 16 Q HN 0.535 nan 8.270 nan 0.000 0.498 17 c N 1.538 119.661 118.600 -0.794 0.000 2.637 17 c HA 0.172 4.736 4.570 -0.009 0.000 0.418 17 c C 0.858 174.557 174.090 -0.653 0.000 1.319 17 c CA -0.396 55.347 56.329 -0.978 0.000 1.949 17 c CB -1.511 40.252 42.510 -1.245 0.000 2.639 17 c HN 0.572 nan 8.230 nan 0.000 0.594 18 F N 1.636 121.426 119.950 -0.267 0.000 3.091 18 F HA -0.243 4.281 4.527 -0.005 0.000 0.288 18 F C 1.889 177.465 175.800 -0.374 0.000 0.907 18 F CA 0.922 58.782 58.000 -0.233 0.000 1.028 18 F CB -2.388 36.541 39.000 -0.119 0.000 1.022 18 F HN 0.782 nan 8.300 nan 0.000 0.665 19 S N 0.156 115.610 115.700 -0.410 0.000 2.419 19 S HA -0.222 4.242 4.470 -0.009 0.000 0.233 19 S C 1.884 176.095 174.600 -0.648 0.000 1.016 19 S CA 1.143 58.809 58.200 -0.891 0.000 0.974 19 S CB -0.222 62.376 63.200 -1.004 0.000 0.786 19 S HN 0.664 nan 8.310 nan 0.000 0.492 20 E N 1.374 121.376 120.200 -0.330 0.000 2.268 20 E HA -0.085 4.259 4.350 -0.009 0.000 0.195 20 E C 1.245 177.788 176.600 -0.095 0.000 0.995 20 E CA 1.528 57.834 56.400 -0.156 0.000 0.836 20 E CB -0.978 28.636 29.700 -0.143 0.000 0.763 20 E HN 0.580 nan 8.360 nan 0.000 0.491 21 T N 0.614 115.001 114.554 -0.278 0.000 3.087 21 T HA -0.030 4.314 4.350 -0.009 0.000 0.237 21 T C 1.890 175.964 174.700 -1.042 0.000 0.990 21 T CA 1.102 62.890 62.100 -0.520 0.000 1.160 21 T CB -0.116 68.504 68.868 -0.414 0.000 0.923 21 T HN 0.395 nan 8.240 nan 0.000 0.442 22 S N 1.367 116.439 115.700 -1.046 0.000 2.447 22 S HA -0.122 4.342 4.470 -0.009 0.000 0.233 22 S C 1.496 175.496 174.600 -1.000 0.000 1.006 22 S CA 0.998 58.178 58.200 -1.701 0.000 0.957 22 S CB -0.773 62.053 63.200 -0.624 0.000 0.773 22 S HN 0.660 nan 8.310 nan 0.000 0.507 23 H N 0.165 118.755 119.070 -0.801 0.000 2.548 23 H HA 0.312 4.861 4.556 -0.011 0.000 0.265 23 H C 0.616 175.784 175.328 -0.266 0.000 0.969 23 H CA 0.395 56.047 56.048 -0.660 0.000 1.155 23 H CB 0.155 29.386 29.762 -0.884 0.000 1.394 23 H HN 0.377 nan 8.280 nan 0.000 0.570 24 L N 0.393 121.492 121.223 -0.207 0.000 2.872 24 L HA 0.072 4.406 4.340 -0.009 0.000 0.245 24 L C 0.343 177.409 176.870 0.328 0.000 1.211 24 L CA -0.354 54.529 54.840 0.070 0.000 1.013 24 L CB 0.211 42.348 42.059 0.130 0.000 1.326 24 L HN 0.361 nan 8.230 nan 0.000 0.525 25 W N 1.364 122.787 121.300 0.205 0.000 3.405 25 W HA 0.360 5.017 4.660 -0.005 0.000 0.300 25 W C 1.528 178.190 176.519 0.237 0.000 1.286 25 W CA -0.032 57.509 57.345 0.326 0.000 1.762 25 W CB -1.181 28.377 29.460 0.163 0.000 1.087 25 W HN 0.320 nan 8.180 nan 0.000 0.703 26 G N 2.427 111.403 108.800 0.293 0.000 2.685 26 G HA2 -0.427 3.528 3.960 -0.009 0.000 0.329 26 G HA3 -0.427 3.528 3.960 -0.009 0.000 0.329 26 G C 1.244 176.122 174.900 -0.038 0.000 1.271 26 G CA 1.432 46.565 45.100 0.055 0.000 1.003 26 G HN 0.310 nan 8.290 nan 0.000 0.549 27 Q N 0.517 120.172 119.800 -0.242 0.000 2.403 27 Q HA 0.129 4.463 4.340 -0.009 0.000 0.203 27 Q C 1.682 177.333 176.000 -0.582 0.000 0.932 27 Q CA 1.356 56.945 55.803 -0.358 0.000 0.945 27 Q CB 0.106 28.635 28.738 -0.349 0.000 1.045 27 Q HN 0.772 nan 8.270 nan 0.000 0.511 28 Y N 0.983 121.115 120.300 -0.279 0.000 2.466 28 Y HA 0.458 5.002 4.550 -0.010 0.000 0.272 28 Y C 1.119 176.959 175.900 -0.098 0.000 1.169 28 Y CA -0.844 56.998 58.100 -0.430 0.000 1.285 28 Y CB -0.229 38.135 38.460 -0.161 0.000 1.078 28 Y HN 0.152 nan 8.280 nan 0.000 0.523 29 A N 2.162 125.090 122.820 0.181 0.000 2.388 29 A HA 0.437 4.751 4.320 -0.009 0.000 0.257 29 A C -2.397 175.422 177.584 0.392 0.000 1.095 29 A CA -1.485 50.786 52.037 0.389 0.000 0.791 29 A CB -0.117 19.095 19.000 0.353 0.000 1.029 29 A HN -0.072 nan 8.150 nan 0.000 0.489 30 P HA 0.138 nan 4.420 nan 0.000 0.271 30 P C -0.113 177.470 177.300 0.473 0.000 1.216 30 P CA -0.239 63.184 63.100 0.539 0.000 0.776 30 P CB 0.192 32.086 31.700 0.323 0.000 0.881 31 F N 4.814 124.934 119.950 0.284 0.000 2.568 31 F HA 0.045 4.566 4.527 -0.009 0.000 0.394 31 F C -0.464 175.447 175.800 0.186 0.000 1.032 31 F CA 0.456 58.517 58.000 0.100 0.000 1.242 31 F CB -0.550 38.487 39.000 0.061 0.000 0.966 31 F HN 0.212 nan 8.300 nan 0.000 0.560 32 F N 3.806 123.053 119.950 -1.171 0.000 2.573 32 F HA 0.448 4.968 4.527 -0.012 0.000 0.316 32 F C -0.568 174.433 175.800 -1.331 0.000 1.148 32 F CA -1.307 56.042 58.000 -1.084 0.000 0.940 32 F CB 0.355 38.920 39.000 -0.725 0.000 1.214 32 F HN 0.417 nan 8.300 nan 0.000 0.448 33 S N 3.562 118.646 115.700 -1.027 0.000 2.537 33 S HA 0.248 4.713 4.470 -0.009 0.000 0.286 33 S C 0.452 174.848 174.600 -0.340 0.000 1.299 33 S CA -0.420 57.489 58.200 -0.485 0.000 1.067 33 S CB 0.277 63.439 63.200 -0.063 0.000 0.864 33 S HN 0.792 nan 8.310 nan 0.000 0.494 34 L N 4.829 125.832 121.223 -0.368 0.000 2.685 34 L HA 0.241 4.576 4.340 -0.009 0.000 0.233 34 L C 2.134 178.877 176.870 -0.212 0.000 1.173 34 L CA 0.098 54.695 54.840 -0.404 0.000 0.961 34 L CB -0.641 41.021 42.059 -0.661 0.000 1.217 34 L HN 0.856 nan 8.230 nan 0.000 0.478 35 A N 1.537 124.292 122.820 -0.109 0.000 1.908 35 A HA -0.238 4.077 4.320 -0.009 0.000 0.218 35 A C 2.099 179.661 177.584 -0.036 0.000 1.181 35 A CA 2.031 54.041 52.037 -0.044 0.000 0.627 35 A CB -0.614 18.385 19.000 -0.002 0.000 0.818 35 A HN 0.694 nan 8.150 nan 0.000 0.445 36 N N -1.071 117.607 118.700 -0.036 0.000 2.512 36 N HA -0.120 4.615 4.740 -0.009 0.000 0.183 36 N C 0.577 176.084 175.510 -0.005 0.000 1.073 36 N CA 1.036 54.078 53.050 -0.014 0.000 0.911 36 N CB -0.130 38.353 38.487 -0.007 0.000 0.964 36 N HN 0.436 nan 8.380 nan 0.000 0.447 37 E N 0.429 120.607 120.200 -0.037 0.000 2.472 37 E HA 0.066 4.410 4.350 -0.009 0.000 0.196 37 E C -0.182 176.435 176.600 0.029 0.000 1.033 37 E CA -0.041 56.359 56.400 0.001 0.000 0.886 37 E CB 0.418 30.056 29.700 -0.104 0.000 0.944 37 E HN 0.154 nan 8.360 nan 0.000 0.492 38 S N 0.872 116.571 115.700 -0.001 0.000 2.481 38 S HA 0.104 4.569 4.470 -0.009 0.000 0.276 38 S C 1.344 175.966 174.600 0.036 0.000 1.247 38 S CA -0.361 57.851 58.200 0.021 0.000 1.053 38 S CB 0.814 64.017 63.200 0.005 0.000 0.925 38 S HN -0.115 nan 8.310 nan 0.000 0.491 39 V N 6.407 126.351 119.914 0.050 0.000 2.719 39 V HA 0.065 4.179 4.120 -0.009 0.000 0.252 39 V C 0.796 176.907 176.094 0.028 0.000 1.065 39 V CA 1.046 63.371 62.300 0.043 0.000 1.086 39 V CB -0.380 31.474 31.823 0.052 0.000 0.700 39 V HN 0.728 nan 8.190 nan 0.000 0.467 40 I N -0.008 120.577 120.570 0.024 0.000 2.385 40 I HA 0.204 4.368 4.170 -0.009 0.000 0.294 40 I C 0.629 176.754 176.117 0.014 0.000 0.988 40 I CA 0.112 61.421 61.300 0.015 0.000 1.265 40 I CB 1.522 39.527 38.000 0.009 0.000 1.388 40 I HN -0.014 nan 8.210 nan 0.000 0.480 41 S N 7.186 122.892 115.700 0.010 0.000 2.533 41 S HA 0.183 4.648 4.470 -0.009 0.000 0.282 41 S C -1.116 173.491 174.600 0.011 0.000 1.304 41 S CA -1.186 57.019 58.200 0.008 0.000 1.063 41 S CB 0.697 63.899 63.200 0.003 0.000 0.881 41 S HN 0.454 nan 8.310 nan 0.000 0.493 42 P HA -0.005 nan 4.420 nan 0.000 0.223 42 P C 0.001 177.307 177.300 0.011 0.000 1.151 42 P CA 0.433 63.548 63.100 0.026 0.000 0.787 42 P CB 0.018 31.739 31.700 0.034 0.000 0.788 43 E N 0.093 120.290 120.200 -0.005 0.000 2.467 43 E HA 0.047 4.391 4.350 -0.009 0.000 0.264 43 E C -0.083 176.510 176.600 -0.011 0.000 1.020 43 E CA 0.098 56.486 56.400 -0.019 0.000 0.945 43 E CB 0.183 29.871 29.700 -0.021 0.000 0.942 43 E HN -0.113 nan 8.360 nan 0.000 0.449 44 V N 5.391 125.293 119.914 -0.020 0.000 2.485 44 V HA 0.098 4.213 4.120 -0.009 0.000 0.287 44 V C -1.806 174.282 176.094 -0.009 0.000 1.022 44 V CA -1.297 60.998 62.300 -0.008 0.000 1.067 44 V CB 0.090 31.903 31.823 -0.016 0.000 0.967 44 V HN 0.664 nan 8.190 nan 0.000 0.479 45 P HA 0.300 nan 4.420 nan 0.000 0.270 45 P C -0.187 177.110 177.300 -0.006 0.000 1.223 45 P CA -0.207 62.890 63.100 -0.005 0.000 0.785 45 P CB 0.464 32.163 31.700 -0.002 0.000 0.923 46 A N 1.177 123.993 122.820 -0.007 0.000 2.445 46 A HA 0.459 4.773 4.320 -0.009 0.000 0.242 46 A C 1.465 179.046 177.584 -0.005 0.000 1.075 46 A CA 0.592 52.625 52.037 -0.008 0.000 0.777 46 A CB -1.121 17.875 19.000 -0.008 0.000 1.013 46 A HN 0.873 nan 8.150 nan 0.000 0.493 47 G N -0.147 108.650 108.800 -0.005 0.000 2.225 47 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.254 47 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.254 47 G C 0.323 175.222 174.900 -0.001 0.000 0.988 47 G CA 0.343 45.441 45.100 -0.003 0.000 0.625 47 G HN 1.173 nan 8.290 nan 0.000 0.527 48 c N 0.727 119.327 118.600 -0.001 0.000 2.376 48 c HA 0.871 5.436 4.570 -0.009 0.000 0.335 48 c C 0.559 174.653 174.090 0.006 0.000 1.229 48 c CA -0.743 55.588 56.329 0.004 0.000 1.867 48 c CB 1.457 43.970 42.510 0.005 0.000 2.319 48 c HN 0.571 nan 8.230 nan 0.000 0.515 49 R N 1.868 122.375 120.500 0.013 0.000 2.538 49 R HA 0.553 4.887 4.340 -0.009 0.000 0.292 49 R C -1.475 174.845 176.300 0.034 0.000 1.008 49 R CA -0.352 55.758 56.100 0.016 0.000 0.896 49 R CB 1.465 31.770 30.300 0.010 0.000 1.187 49 R HN 0.632 nan 8.270 nan 0.000 0.440 50 V N 3.882 123.824 119.914 0.047 0.000 2.521 50 V HA 0.065 4.180 4.120 -0.009 0.000 0.286 50 V C 1.329 177.461 176.094 0.064 0.000 1.034 50 V CA 0.483 62.828 62.300 0.075 0.000 1.045 50 V CB 1.050 32.952 31.823 0.132 0.000 0.974 50 V HN 0.995 nan 8.190 nan 0.000 0.480 51 T N 0.921 115.530 114.554 0.091 0.000 3.043 51 T HA 0.369 4.713 4.350 -0.009 0.000 0.272 51 T C -0.379 174.439 174.700 0.196 0.000 0.990 51 T CA -0.120 62.044 62.100 0.106 0.000 0.897 51 T CB -0.071 68.858 68.868 0.101 0.000 1.111 51 T HN 0.413 nan 8.240 nan 0.000 0.529 52 F N 1.010 120.953 119.950 -0.011 0.000 2.635 52 F HA 0.652 5.173 4.527 -0.010 0.000 0.314 52 F C -1.998 173.743 175.800 -0.098 0.000 1.119 52 F CA -0.906 57.094 58.000 0.001 0.000 1.000 52 F CB 1.388 40.416 39.000 0.047 0.000 1.278 52 F HN 0.193 nan 8.300 nan 0.000 0.446 53 A N 5.375 127.869 122.820 -0.544 0.000 2.442 53 A HA 0.601 4.915 4.320 -0.009 0.000 0.284 53 A C -1.748 175.585 177.584 -0.419 0.000 1.058 53 A CA -0.530 51.201 52.037 -0.510 0.000 0.738 53 A CB 1.584 19.937 19.000 -1.078 0.000 1.242 53 A HN 0.796 nan 8.150 nan 0.000 0.421 54 Q N 1.710 121.392 119.800 -0.197 0.000 2.316 54 Q HA 0.661 4.996 4.340 -0.009 0.000 0.264 54 Q C -1.576 174.480 176.000 0.092 0.000 0.987 54 Q CA -0.577 55.213 55.803 -0.022 0.000 0.852 54 Q CB 2.100 30.896 28.738 0.096 0.000 1.287 54 Q HN 0.921 nan 8.270 nan 0.000 0.448 55 V N 5.849 125.726 119.914 -0.061 0.000 2.495 55 V HA 0.568 4.682 4.120 -0.009 0.000 0.298 55 V C -1.520 174.429 176.094 -0.243 0.000 1.031 55 V CA -0.827 61.431 62.300 -0.071 0.000 0.871 55 V CB 1.559 33.205 31.823 -0.295 0.000 0.988 55 V HN 0.825 nan 8.190 nan 0.000 0.432 56 L N 6.419 127.540 121.223 -0.169 0.000 2.287 56 L HA 0.757 5.092 4.340 -0.009 0.000 0.287 56 L C -0.186 176.461 176.870 -0.372 0.000 1.022 56 L CA 0.700 55.370 54.840 -0.283 0.000 0.814 56 L CB 1.665 43.618 42.059 -0.176 0.000 1.217 56 L HN 0.750 nan 8.230 nan 0.000 0.420 57 S N 4.873 120.229 115.700 -0.574 0.000 2.513 57 S HA 0.623 5.088 4.470 -0.009 0.000 0.299 57 S C -0.311 174.129 174.600 -0.266 0.000 1.087 57 S CA -0.811 57.112 58.200 -0.461 0.000 1.012 57 S CB 1.157 63.952 63.200 -0.675 0.000 1.044 57 S HN 0.824 nan 8.310 nan 0.000 0.485 58 R N 1.546 121.955 120.500 -0.152 0.000 2.637 58 R HA 0.316 4.650 4.340 -0.009 0.000 0.269 58 R C 0.167 176.458 176.300 -0.016 0.000 1.089 58 R CA -0.286 55.737 56.100 -0.128 0.000 1.177 58 R CB 0.246 30.448 30.300 -0.164 0.000 1.091 58 R HN 0.906 nan 8.270 nan 0.000 0.540 59 H N -0.438 118.688 119.070 0.092 0.000 2.703 59 H HA 0.332 4.882 4.556 -0.009 0.000 0.377 59 H C 0.413 175.829 175.328 0.147 0.000 1.392 59 H CA -0.221 55.891 56.048 0.107 0.000 1.458 59 H CB 0.176 29.970 29.762 0.054 0.000 1.529 59 H HN 0.669 nan 8.280 nan 0.000 0.619 60 G N -1.080 107.908 108.800 0.314 0.000 2.557 60 G HA2 0.450 4.404 3.960 -0.009 0.000 0.292 60 G HA3 0.450 4.404 3.960 -0.009 0.000 0.292 60 G C -0.401 174.544 174.900 0.075 0.000 1.237 60 G CA -0.670 44.524 45.100 0.157 0.000 0.978 60 G HN 0.988 nan 8.290 nan 0.000 0.498 61 A N -0.262 122.367 122.820 -0.320 0.000 2.584 61 A HA 0.448 4.762 4.320 -0.009 0.000 0.239 61 A C 0.878 178.106 177.584 -0.594 0.000 1.043 61 A CA 0.649 52.022 52.037 -1.107 0.000 0.756 61 A CB -0.174 18.517 19.000 -0.514 0.000 0.963 61 A HN 0.977 nan 8.150 nan 0.000 0.511 62 R N 1.595 121.752 120.500 -0.572 0.000 2.837 62 R HA 0.649 4.983 4.340 -0.009 0.000 0.271 62 R C -1.373 174.954 176.300 0.044 0.000 0.993 62 R CA -0.913 55.089 56.100 -0.163 0.000 0.931 62 R CB 0.602 30.930 30.300 0.048 0.000 1.206 62 R HN 0.470 nan 8.270 nan 0.000 0.474 63 Y N 0.785 121.163 120.300 0.129 0.000 2.511 63 Y HA 0.161 4.705 4.550 -0.009 0.000 0.347 63 Y C -1.783 174.165 175.900 0.080 0.000 1.257 63 Y CA -1.518 56.650 58.100 0.113 0.000 1.469 63 Y CB -0.053 38.423 38.460 0.026 0.000 1.353 63 Y HN 0.492 nan 8.280 nan 0.000 0.617 64 P HA 0.028 nan 4.420 nan 0.000 0.269 64 P C -0.212 177.060 177.300 -0.046 0.000 1.209 64 P CA -0.308 62.612 63.100 -0.300 0.000 0.776 64 P CB 0.317 31.690 31.700 -0.545 0.000 0.876 65 T N -1.437 113.109 114.554 -0.015 0.000 2.795 65 T HA -0.003 4.342 4.350 -0.009 0.000 0.314 65 T C 1.075 175.734 174.700 -0.069 0.000 1.069 65 T CA 0.150 62.251 62.100 0.002 0.000 1.071 65 T CB 0.216 69.101 68.868 0.027 0.000 0.988 65 T HN 0.333 nan 8.240 nan 0.000 0.543 66 D N 0.601 120.975 120.400 -0.043 0.000 2.092 66 D HA -0.133 4.501 4.640 -0.009 0.000 0.193 66 D C 2.298 178.531 176.300 -0.113 0.000 0.994 66 D CA 1.932 55.895 54.000 -0.062 0.000 0.828 66 D CB -0.471 40.308 40.800 -0.035 0.000 0.963 66 D HN 0.576 nan 8.370 nan 0.000 0.450 67 S N -0.672 114.964 115.700 -0.106 0.000 2.422 67 S HA -0.272 4.192 4.470 -0.009 0.000 0.248 67 S C 1.868 176.305 174.600 -0.272 0.000 1.069 67 S CA 1.863 59.978 58.200 -0.142 0.000 1.214 67 S CB -0.303 62.837 63.200 -0.099 0.000 1.122 67 S HN 0.217 nan 8.310 nan 0.000 0.432 68 K N 0.247 120.424 120.400 -0.370 0.000 2.097 68 K HA -0.037 4.277 4.320 -0.009 0.000 0.206 68 K C 2.278 178.243 176.600 -1.058 0.000 1.049 68 K CA 1.225 57.057 56.287 -0.758 0.000 0.933 68 K CB -1.136 30.936 32.500 -0.714 0.000 0.717 68 K HN 0.533 nan 8.250 nan 0.000 0.442 69 G N 2.489 110.934 108.800 -0.591 0.000 2.418 69 G HA2 -0.243 3.711 3.960 -0.009 0.000 0.217 69 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.217 69 G C 1.519 176.200 174.900 -0.364 0.000 1.158 69 G CA 0.496 45.398 45.100 -0.330 0.000 0.771 69 G HN 0.185 nan 8.290 nan 0.000 0.545 70 K N 0.974 121.204 120.400 -0.284 0.000 2.000 70 K HA -0.166 4.148 4.320 -0.009 0.000 0.218 70 K C 2.460 178.900 176.600 -0.266 0.000 1.053 70 K CA 1.658 57.812 56.287 -0.222 0.000 0.946 70 K CB -0.550 31.854 32.500 -0.161 0.000 0.723 70 K HN 0.288 nan 8.250 nan 0.000 0.446 71 K N -0.043 120.160 120.400 -0.328 0.000 2.020 71 K HA -0.189 4.125 4.320 -0.009 0.000 0.212 71 K C 2.403 178.871 176.600 -0.220 0.000 1.050 71 K CA 1.862 57.981 56.287 -0.280 0.000 0.929 71 K CB -0.453 31.815 32.500 -0.388 0.000 0.714 71 K HN 0.103 nan 8.250 nan 0.000 0.443 72 Y N 1.139 121.205 120.300 -0.389 0.000 2.081 72 Y HA -0.263 4.282 4.550 -0.009 0.000 0.280 72 Y C 2.933 178.583 175.900 -0.418 0.000 1.163 72 Y CA 1.119 59.000 58.100 -0.364 0.000 1.135 72 Y CB -1.273 36.949 38.460 -0.396 0.000 0.970 72 Y HN 0.112 nan 8.280 nan 0.000 0.498 73 S N -0.173 115.193 115.700 -0.556 0.000 2.353 73 S HA -0.245 4.220 4.470 -0.009 0.000 0.222 73 S C 2.371 176.873 174.600 -0.162 0.000 1.035 73 S CA 1.530 59.408 58.200 -0.537 0.000 1.025 73 S CB -0.714 62.137 63.200 -0.581 0.000 0.902 73 S HN 0.456 nan 8.310 nan 0.000 0.440 74 A N 1.614 124.361 122.820 -0.122 0.000 1.892 74 A HA -0.074 4.240 4.320 -0.009 0.000 0.218 74 A C 2.220 179.818 177.584 0.022 0.000 1.188 74 A CA 1.899 53.916 52.037 -0.034 0.000 0.631 74 A CB -1.128 17.854 19.000 -0.030 0.000 0.822 74 A HN 0.605 nan 8.150 nan 0.000 0.447 75 L N 0.041 121.296 121.223 0.053 0.000 2.012 75 L HA -0.141 4.194 4.340 -0.009 0.000 0.210 75 L C 2.209 179.149 176.870 0.116 0.000 1.073 75 L CA 2.046 56.955 54.840 0.116 0.000 0.748 75 L CB -0.594 41.588 42.059 0.204 0.000 0.891 75 L HN 0.441 nan 8.230 nan 0.000 0.431 76 I N -0.610 120.028 120.570 0.114 0.000 2.493 76 I HA -0.215 3.949 4.170 -0.009 0.000 0.254 76 I C 2.349 178.547 176.117 0.136 0.000 1.160 76 I CA 0.908 62.305 61.300 0.161 0.000 1.445 76 I CB -0.483 37.658 38.000 0.235 0.000 1.086 76 I HN 0.346 nan 8.210 nan 0.000 0.433 77 E N 0.951 121.209 120.200 0.096 0.000 2.051 77 E HA -0.236 4.108 4.350 -0.009 0.000 0.192 77 E C 2.056 178.706 176.600 0.084 0.000 0.991 77 E CA 1.266 57.714 56.400 0.080 0.000 0.799 77 E CB -0.167 29.564 29.700 0.052 0.000 0.748 77 E HN 0.562 nan 8.360 nan 0.000 0.449 78 E N 0.644 120.891 120.200 0.078 0.000 2.118 78 E HA -0.181 4.163 4.350 -0.009 0.000 0.195 78 E C 2.188 178.845 176.600 0.096 0.000 0.992 78 E CA 0.746 57.190 56.400 0.074 0.000 0.804 78 E CB -0.146 29.592 29.700 0.063 0.000 0.741 78 E HN 0.254 nan 8.360 nan 0.000 0.458 79 I N 1.055 121.700 120.570 0.124 0.000 2.208 79 I HA -0.324 3.840 4.170 -0.009 0.000 0.245 79 I C 2.384 178.659 176.117 0.262 0.000 1.097 79 I CA 1.375 62.775 61.300 0.166 0.000 1.363 79 I CB -0.157 37.958 38.000 0.191 0.000 1.051 79 I HN 0.119 nan 8.210 nan 0.000 0.413 80 Q N -0.215 119.721 119.800 0.226 0.000 2.245 80 Q HA -0.175 4.159 4.340 -0.009 0.000 0.201 80 Q C 2.198 178.328 176.000 0.217 0.000 0.955 80 Q CA 0.887 56.834 55.803 0.242 0.000 0.870 80 Q CB 0.012 28.783 28.738 0.055 0.000 0.945 80 Q HN 0.548 nan 8.270 nan 0.000 0.461 81 Q N 0.077 119.958 119.800 0.135 0.000 2.123 81 Q HA -0.098 4.236 4.340 -0.009 0.000 0.199 81 Q C 1.293 177.343 176.000 0.082 0.000 0.966 81 Q CA 1.055 56.914 55.803 0.094 0.000 0.845 81 Q CB 0.266 29.040 28.738 0.061 0.000 0.907 81 Q HN 0.338 nan 8.270 nan 0.000 0.439 82 N N -0.133 118.611 118.700 0.074 0.000 2.439 82 N HA 0.095 4.830 4.740 -0.009 0.000 0.176 82 N C -0.046 175.440 175.510 -0.039 0.000 1.029 82 N CA 0.582 53.642 53.050 0.017 0.000 0.886 82 N CB -0.011 38.478 38.487 0.003 0.000 1.057 82 N HN 0.087 nan 8.380 nan 0.000 0.437 83 A N 0.322 123.093 122.820 -0.083 0.000 2.386 83 A HA 0.379 4.693 4.320 -0.009 0.000 0.248 83 A C 1.216 178.580 177.584 -0.366 0.000 1.082 83 A CA 0.362 52.199 52.037 -0.334 0.000 0.789 83 A CB 0.186 18.782 19.000 -0.674 0.000 1.025 83 A HN 0.370 nan 8.150 nan 0.000 0.490 84 T N -2.844 111.481 114.554 -0.381 0.000 2.969 84 T HA 0.202 4.546 4.350 -0.009 0.000 0.250 84 T C 0.428 174.966 174.700 -0.270 0.000 1.021 84 T CA 0.815 62.772 62.100 -0.238 0.000 1.003 84 T CB -0.325 68.458 68.868 -0.142 0.000 1.040 84 T HN 1.071 nan 8.240 nan 0.000 0.492 85 T N 0.944 115.244 114.554 -0.423 0.000 2.934 85 T HA 0.639 4.983 4.350 -0.009 0.000 0.328 85 T C -1.011 173.417 174.700 -0.454 0.000 1.068 85 T CA -0.771 61.138 62.100 -0.320 0.000 1.018 85 T CB -0.045 68.706 68.868 -0.195 0.000 1.009 85 T HN 0.136 nan 8.240 nan 0.000 0.471 86 F N 3.529 123.442 119.950 -0.061 0.000 2.384 86 F HA 0.469 4.990 4.527 -0.010 0.000 0.359 86 F C 0.491 176.299 175.800 0.014 0.000 1.143 86 F CA -0.953 57.025 58.000 -0.037 0.000 1.216 86 F CB 0.070 39.038 39.000 -0.053 0.000 1.512 86 F HN 0.694 nan 8.300 nan 0.000 0.573 87 D N -0.672 119.827 120.400 0.166 0.000 2.714 87 D HA 0.751 5.385 4.640 -0.009 0.000 0.278 87 D C 0.737 177.161 176.300 0.206 0.000 1.102 87 D CA -0.392 53.703 54.000 0.158 0.000 1.108 87 D CB 0.896 41.751 40.800 0.091 0.000 1.444 87 D HN 0.529 nan 8.370 nan 0.000 0.568 88 G N 0.566 109.450 108.800 0.140 0.000 2.634 88 G HA2 -0.418 3.536 3.960 -0.009 0.000 0.309 88 G HA3 -0.418 3.536 3.960 -0.009 0.000 0.309 88 G C 0.825 175.786 174.900 0.102 0.000 1.265 88 G CA 1.021 46.191 45.100 0.117 0.000 0.998 88 G HN 0.998 nan 8.290 nan 0.000 0.551 89 K N 0.202 120.617 120.400 0.025 0.000 2.585 89 K HA 0.022 4.336 4.320 -0.009 0.000 0.194 89 K C 1.794 178.335 176.600 -0.098 0.000 1.037 89 K CA 2.012 58.258 56.287 -0.067 0.000 0.964 89 K CB -0.110 32.275 32.500 -0.193 0.000 0.787 89 K HN 0.615 nan 8.250 nan 0.000 0.488 90 Y N 0.832 121.168 120.300 0.060 0.000 2.500 90 Y HA 0.221 4.766 4.550 -0.009 0.000 0.270 90 Y C 2.605 178.429 175.900 -0.127 0.000 1.134 90 Y CA 0.211 58.266 58.100 -0.074 0.000 1.293 90 Y CB 0.031 38.464 38.460 -0.044 0.000 1.063 90 Y HN 0.141 nan 8.280 nan 0.000 0.534 91 A N 1.168 124.077 122.820 0.148 0.000 1.927 91 A HA -0.297 4.018 4.320 -0.009 0.000 0.220 91 A C 2.029 179.605 177.584 -0.013 0.000 1.185 91 A CA 2.215 54.321 52.037 0.114 0.000 0.639 91 A CB -1.550 17.524 19.000 0.122 0.000 0.820 91 A HN 0.660 nan 8.150 nan 0.000 0.451 92 F N -0.572 119.368 119.950 -0.017 0.000 2.250 92 F HA -0.069 4.453 4.527 -0.008 0.000 0.301 92 F C 1.594 177.351 175.800 -0.073 0.000 1.077 92 F CA 1.291 59.255 58.000 -0.060 0.000 1.348 92 F CB -0.701 38.234 39.000 -0.108 0.000 1.040 92 F HN 0.108 nan 8.300 nan 0.000 0.509 93 L N 0.504 121.157 121.223 -0.949 0.000 2.275 93 L HA -0.134 4.200 4.340 -0.009 0.000 0.215 93 L C 2.711 179.230 176.870 -0.585 0.000 1.119 93 L CA 1.263 55.693 54.840 -0.685 0.000 0.790 93 L CB -0.606 41.115 42.059 -0.563 0.000 0.919 93 L HN 0.249 nan 8.230 nan 0.000 0.443 94 K N 0.108 120.027 120.400 -0.802 0.000 2.009 94 K HA -0.209 4.105 4.320 -0.009 0.000 0.210 94 K C 1.875 178.198 176.600 -0.463 0.000 1.049 94 K CA 2.172 57.820 56.287 -1.066 0.000 0.929 94 K CB -0.030 32.054 32.500 -0.694 0.000 0.714 94 K HN 0.372 nan 8.250 nan 0.000 0.440 95 T N -2.672 111.749 114.554 -0.221 0.000 3.037 95 T HA 0.007 4.352 4.350 -0.009 0.000 0.251 95 T C 0.582 175.281 174.700 -0.001 0.000 1.079 95 T CA -0.457 61.590 62.100 -0.088 0.000 1.067 95 T CB -0.425 68.412 68.868 -0.052 0.000 0.948 95 T HN 0.241 nan 8.240 nan 0.000 0.496 96 Y N 3.497 123.769 120.300 -0.047 0.000 2.996 96 Y HA 0.074 4.618 4.550 -0.010 0.000 0.347 96 Y C 0.203 176.157 175.900 0.090 0.000 1.276 96 Y CA 0.046 58.184 58.100 0.064 0.000 1.601 96 Y CB 0.109 38.650 38.460 0.135 0.000 1.193 96 Y HN 0.134 nan 8.280 nan 0.000 0.582 97 N N 6.350 124.767 118.700 -0.471 0.000 2.776 97 N HA 0.045 4.780 4.740 -0.009 0.000 0.245 97 N C -1.750 173.611 175.510 -0.248 0.000 1.121 97 N CA -0.582 52.337 53.050 -0.217 0.000 0.852 97 N CB -0.218 38.173 38.487 -0.160 0.000 1.142 97 N HN 0.607 nan 8.380 nan 0.000 0.514 98 Y N 2.376 122.635 120.300 -0.068 0.000 2.770 98 Y HA -0.015 4.529 4.550 -0.009 0.000 0.342 98 Y C 0.949 176.848 175.900 -0.001 0.000 1.221 98 Y CA 1.007 59.163 58.100 0.095 0.000 1.560 98 Y CB 0.368 38.983 38.460 0.258 0.000 1.213 98 Y HN 0.508 nan 8.280 nan 0.000 0.525 99 S N 4.113 119.627 115.700 -0.312 0.000 2.687 99 S HA 0.234 4.699 4.470 -0.009 0.000 0.247 99 S C 0.112 174.499 174.600 -0.355 0.000 1.050 99 S CA -0.499 57.556 58.200 -0.242 0.000 1.063 99 S CB -0.211 62.892 63.200 -0.163 0.000 1.039 99 S HN 0.536 nan 8.310 nan 0.000 0.580 100 L N 2.542 123.406 121.223 -0.598 0.000 2.613 100 L HA 0.120 4.454 4.340 -0.009 0.000 0.304 100 L C 1.488 178.016 176.870 -0.570 0.000 1.266 100 L CA 0.331 54.861 54.840 -0.518 0.000 0.868 100 L CB -0.345 41.399 42.059 -0.524 0.000 1.111 100 L HN 0.397 nan 8.230 nan 0.000 0.515 101 G N 1.376 109.484 108.800 -1.154 0.000 2.489 101 G HA2 0.584 4.538 3.960 -0.009 0.000 0.271 101 G HA3 0.584 4.538 3.960 -0.009 0.000 0.271 101 G C -0.757 173.762 174.900 -0.634 0.000 1.427 101 G CA 0.135 44.501 45.100 -1.224 0.000 1.057 101 G HN 0.897 nan 8.290 nan 0.000 0.532 102 A N -1.576 121.081 122.820 -0.271 0.000 2.456 102 A HA 0.603 4.917 4.320 -0.009 0.000 0.288 102 A C 0.159 177.807 177.584 0.107 0.000 1.042 102 A CA 0.335 52.369 52.037 -0.006 0.000 0.738 102 A CB 0.918 19.895 19.000 -0.039 0.000 1.266 102 A HN 0.751 nan 8.150 nan 0.000 0.407 103 D N 0.053 120.542 120.400 0.149 0.000 2.719 103 D HA -0.161 4.474 4.640 -0.009 0.000 0.170 103 D C -0.135 176.244 176.300 0.131 0.000 1.631 103 D CA 2.283 56.357 54.000 0.124 0.000 1.883 103 D CB -0.947 39.896 40.800 0.073 0.000 1.378 103 D HN 0.700 nan 8.370 nan 0.000 0.448 104 D N 0.976 121.503 120.400 0.212 0.000 2.357 104 D HA 0.291 4.925 4.640 -0.009 0.000 0.242 104 D C 0.702 177.031 176.300 0.048 0.000 1.153 104 D CA -0.433 53.662 54.000 0.159 0.000 0.918 104 D CB 0.466 41.404 40.800 0.230 0.000 1.181 104 D HN -0.023 nan 8.370 nan 0.000 0.435 105 L N 1.105 122.303 121.223 -0.043 0.000 2.483 105 L HA 0.085 4.419 4.340 -0.009 0.000 0.276 105 L C 1.175 177.884 176.870 -0.268 0.000 1.213 105 L CA 0.390 55.148 54.840 -0.136 0.000 0.843 105 L CB 0.006 42.018 42.059 -0.078 0.000 1.107 105 L HN 0.495 nan 8.230 nan 0.000 0.487 106 T N 0.941 115.258 114.554 -0.396 0.000 2.918 106 T HA 0.399 4.743 4.350 -0.009 0.000 0.283 106 T C -1.858 172.770 174.700 -0.121 0.000 1.001 106 T CA -1.736 60.103 62.100 -0.435 0.000 1.041 106 T CB 1.120 69.701 68.868 -0.479 0.000 1.028 106 T HN 0.425 nan 8.240 nan 0.000 0.511 107 P HA -0.137 nan 4.420 nan 0.000 0.216 107 P C 1.258 178.594 177.300 0.060 0.000 1.157 107 P CA 1.039 64.160 63.100 0.036 0.000 0.880 107 P CB -0.181 31.566 31.700 0.078 0.000 0.791 108 F N 0.584 120.509 119.950 -0.040 0.000 2.095 108 F HA -0.115 4.406 4.527 -0.011 0.000 0.298 108 F C 2.277 178.062 175.800 -0.026 0.000 1.104 108 F CA 2.181 60.175 58.000 -0.009 0.000 1.232 108 F CB -1.109 37.890 39.000 -0.002 0.000 0.987 108 F HN -0.124 nan 8.300 nan 0.000 0.475 109 G N -0.311 108.442 108.800 -0.078 0.000 2.442 109 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.219 109 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.219 109 G C 1.508 176.322 174.900 -0.143 0.000 1.141 109 G CA 0.954 45.952 45.100 -0.170 0.000 0.763 109 G HN 0.480 nan 8.290 nan 0.000 0.554 110 E N -0.272 119.867 120.200 -0.102 0.000 2.038 110 E HA -0.207 4.138 4.350 -0.009 0.000 0.195 110 E C 2.494 179.047 176.600 -0.077 0.000 1.000 110 E CA 1.312 57.673 56.400 -0.066 0.000 0.803 110 E CB -0.153 29.524 29.700 -0.038 0.000 0.750 110 E HN 0.410 nan 8.360 nan 0.000 0.448 111 Q N 1.257 120.991 119.800 -0.110 0.000 2.170 111 Q HA -0.198 4.136 4.340 -0.009 0.000 0.203 111 Q C 1.658 177.570 176.000 -0.145 0.000 0.976 111 Q CA 1.545 57.282 55.803 -0.109 0.000 0.858 111 Q CB -0.017 28.666 28.738 -0.091 0.000 0.907 111 Q HN 0.270 nan 8.270 nan 0.000 0.433 112 E N -0.761 119.286 120.200 -0.255 0.000 2.085 112 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 112 E C 1.527 178.092 176.600 -0.059 0.000 0.994 112 E CA 1.112 57.398 56.400 -0.190 0.000 0.801 112 E CB -0.047 29.518 29.700 -0.226 0.000 0.743 112 E HN 0.341 nan 8.360 nan 0.000 0.453 113 L N 0.375 121.590 121.223 -0.013 0.000 2.418 113 L HA -0.050 4.284 4.340 -0.009 0.000 0.218 113 L C 2.231 179.147 176.870 0.076 0.000 1.125 113 L CA 0.555 55.455 54.840 0.100 0.000 0.835 113 L CB -0.244 41.901 42.059 0.143 0.000 0.953 113 L HN 0.100 nan 8.230 nan 0.000 0.454 114 V N 0.353 120.269 119.914 0.003 0.000 2.283 114 V HA -0.235 3.879 4.120 -0.009 0.000 0.243 114 V C 2.235 178.299 176.094 -0.050 0.000 1.039 114 V CA 1.503 63.788 62.300 -0.024 0.000 1.016 114 V CB -0.461 31.346 31.823 -0.027 0.000 0.650 114 V HN 0.454 nan 8.190 nan 0.000 0.449 115 N N 0.095 118.773 118.700 -0.037 0.000 2.120 115 N HA -0.159 4.575 4.740 -0.009 0.000 0.188 115 N C 2.110 177.597 175.510 -0.037 0.000 1.024 115 N CA 1.770 54.804 53.050 -0.027 0.000 0.852 115 N CB -0.664 37.823 38.487 -0.000 0.000 1.003 115 N HN 0.434 nan 8.380 nan 0.000 0.424 116 S N -0.072 115.606 115.700 -0.036 0.000 2.383 116 S HA -0.090 4.374 4.470 -0.009 0.000 0.229 116 S C 2.011 176.512 174.600 -0.164 0.000 1.030 116 S CA 1.631 59.832 58.200 0.001 0.000 1.002 116 S CB -0.688 62.596 63.200 0.141 0.000 0.829 116 S HN 0.467 nan 8.310 nan 0.000 0.467 117 G N 1.509 110.016 108.800 -0.488 0.000 2.421 117 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.216 117 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.216 117 G C 1.417 176.171 174.900 -0.243 0.000 1.171 117 G CA 0.972 45.540 45.100 -0.888 0.000 0.775 117 G HN 0.582 nan 8.290 nan 0.000 0.543 118 I N 0.515 121.010 120.570 -0.126 0.000 2.127 118 I HA -0.189 3.976 4.170 -0.009 0.000 0.241 118 I C 2.690 178.815 176.117 0.013 0.000 1.075 118 I CA 1.734 63.004 61.300 -0.050 0.000 1.334 118 I CB -0.248 37.723 38.000 -0.048 0.000 1.040 118 I HN 0.155 nan 8.210 nan 0.000 0.405 119 K N 0.769 121.185 120.400 0.026 0.000 2.057 119 K HA -0.237 4.077 4.320 -0.009 0.000 0.207 119 K C 2.211 178.872 176.600 0.102 0.000 1.049 119 K CA 1.639 57.965 56.287 0.065 0.000 0.931 119 K CB -0.268 32.294 32.500 0.103 0.000 0.714 119 K HN 0.138 nan 8.250 nan 0.000 0.440 120 F N 0.457 120.429 119.950 0.036 0.000 2.171 120 F HA -0.205 4.316 4.527 -0.010 0.000 0.300 120 F C 2.001 177.859 175.800 0.095 0.000 1.090 120 F CA 1.446 59.525 58.000 0.132 0.000 1.293 120 F CB -0.503 38.719 39.000 0.369 0.000 1.013 120 F HN 0.143 nan 8.300 nan 0.000 0.486 121 Y N 1.158 121.444 120.300 -0.024 0.000 2.128 121 Y HA -0.310 4.234 4.550 -0.010 0.000 0.284 121 Y C 2.481 178.192 175.900 -0.315 0.000 1.154 121 Y CA 2.396 60.294 58.100 -0.336 0.000 1.149 121 Y CB -0.532 37.590 38.460 -0.563 0.000 0.976 121 Y HN 0.189 nan 8.280 nan 0.000 0.505 122 Q N -0.287 119.396 119.800 -0.195 0.000 2.049 122 Q HA -0.198 4.136 4.340 -0.009 0.000 0.198 122 Q C 2.414 178.192 176.000 -0.371 0.000 0.971 122 Q CA 1.502 57.173 55.803 -0.221 0.000 0.833 122 Q CB -0.362 28.327 28.738 -0.082 0.000 0.896 122 Q HN 0.463 nan 8.270 nan 0.000 0.434 123 R N 0.088 120.304 120.500 -0.473 0.000 2.120 123 R HA -0.151 4.184 4.340 -0.009 0.000 0.234 123 R C 0.480 176.192 176.300 -0.980 0.000 1.123 123 R CA 1.258 56.915 56.100 -0.737 0.000 0.975 123 R CB 0.161 29.882 30.300 -0.965 0.000 0.866 123 R HN 0.247 nan 8.270 nan 0.000 0.446 124 Y N -0.017 119.972 120.300 -0.519 0.000 2.696 124 Y HA 0.209 4.755 4.550 -0.007 0.000 0.260 124 Y C 1.280 176.876 175.900 -0.507 0.000 1.165 124 Y CA -0.683 57.115 58.100 -0.504 0.000 1.189 124 Y CB 0.310 38.380 38.460 -0.649 0.000 1.180 124 Y HN 0.056 nan 8.280 nan 0.000 0.538 125 E N 1.170 121.083 120.200 -0.478 0.000 2.136 125 E HA -0.303 4.042 4.350 -0.009 0.000 0.208 125 E C 2.046 178.447 176.600 -0.331 0.000 1.035 125 E CA 2.112 58.182 56.400 -0.549 0.000 0.838 125 E CB 0.010 29.483 29.700 -0.378 0.000 0.748 125 E HN 0.482 nan 8.360 nan 0.000 0.459 126 S N -0.955 114.621 115.700 -0.206 0.000 2.603 126 S HA -0.015 4.449 4.470 -0.009 0.000 0.229 126 S C 1.889 176.426 174.600 -0.104 0.000 0.972 126 S CA 0.490 58.614 58.200 -0.127 0.000 0.935 126 S CB -0.078 63.070 63.200 -0.087 0.000 0.769 126 S HN 0.301 nan 8.310 nan 0.000 0.536 127 L N 0.634 121.779 121.223 -0.131 0.000 2.685 127 L HA 0.173 4.507 4.340 -0.009 0.000 0.235 127 L C 2.480 179.296 176.870 -0.090 0.000 1.070 127 L CA 0.803 55.587 54.840 -0.093 0.000 0.888 127 L CB -0.373 41.636 42.059 -0.083 0.000 1.203 127 L HN 0.415 nan 8.230 nan 0.000 0.499 128 T N -2.173 112.260 114.554 -0.202 0.000 3.118 128 T HA -0.066 4.278 4.350 -0.009 0.000 0.260 128 T C 1.788 176.453 174.700 -0.059 0.000 1.139 128 T CA 0.181 62.188 62.100 -0.155 0.000 1.085 128 T CB -0.227 68.301 68.868 -0.566 0.000 0.934 128 T HN 0.369 nan 8.240 nan 0.000 0.518 129 R N 2.114 122.561 120.500 -0.088 0.000 2.193 129 R HA 0.061 4.396 4.340 -0.009 0.000 0.213 129 R C 1.087 177.433 176.300 0.076 0.000 1.055 129 R CA 1.322 57.449 56.100 0.044 0.000 0.995 129 R CB -0.384 29.915 30.300 -0.003 0.000 0.893 129 R HN 0.579 nan 8.270 nan 0.000 0.459 130 N N 0.084 118.816 118.700 0.054 0.000 2.110 130 N HA 0.168 4.902 4.740 -0.009 0.000 0.230 130 N C -0.648 174.893 175.510 0.051 0.000 1.353 130 N CA -0.392 52.690 53.050 0.053 0.000 0.807 130 N CB 0.233 38.735 38.487 0.024 0.000 1.244 130 N HN 0.150 nan 8.380 nan 0.000 0.504 131 I N 1.048 121.660 120.570 0.070 0.000 2.418 131 I HA 0.345 4.509 4.170 -0.009 0.000 0.287 131 I C -0.525 175.654 176.117 0.103 0.000 1.008 131 I CA -1.161 60.170 61.300 0.052 0.000 1.104 131 I CB 2.684 40.687 38.000 0.006 0.000 1.264 131 I HN -0.253 nan 8.210 nan 0.000 0.438 132 V N 8.479 128.432 119.914 0.065 0.000 2.405 132 V HA 0.204 4.318 4.120 -0.009 0.000 0.264 132 V C -1.965 174.115 176.094 -0.023 0.000 1.048 132 V CA -1.417 60.915 62.300 0.054 0.000 0.966 132 V CB 0.280 32.129 31.823 0.042 0.000 1.015 132 V HN 0.563 nan 8.190 nan 0.000 0.477 133 P HA 0.088 nan 4.420 nan 0.000 0.268 133 P C -0.645 176.579 177.300 -0.127 0.000 1.205 133 P CA -0.185 62.836 63.100 -0.131 0.000 0.771 133 P CB 0.315 31.945 31.700 -0.117 0.000 0.858 134 F N 3.867 123.614 119.950 -0.339 0.000 2.420 134 F HA 0.439 4.960 4.527 -0.010 0.000 0.352 134 F C -0.217 175.537 175.800 -0.077 0.000 1.108 134 F CA -0.202 57.674 58.000 -0.206 0.000 1.162 134 F CB 0.227 39.090 39.000 -0.228 0.000 1.118 134 F HN 0.129 nan 8.300 nan 0.000 0.510 135 I N 7.309 127.439 120.570 -0.734 0.000 2.447 135 I HA 0.431 4.595 4.170 -0.009 0.000 0.287 135 I C -0.567 175.312 176.117 -0.397 0.000 1.023 135 I CA -0.760 60.308 61.300 -0.387 0.000 1.083 135 I CB 1.847 39.691 38.000 -0.259 0.000 1.245 135 I HN 0.572 nan 8.210 nan 0.000 0.434 136 R N 3.271 123.695 120.500 -0.126 0.000 2.832 136 R HA 0.747 5.081 4.340 -0.009 0.000 0.271 136 R C -0.874 175.472 176.300 0.077 0.000 0.996 136 R CA -0.851 55.232 56.100 -0.028 0.000 0.977 136 R CB 2.452 32.806 30.300 0.091 0.000 1.168 136 R HN 0.554 nan 8.270 nan 0.000 0.482 137 S N 0.280 116.014 115.700 0.057 0.000 2.572 137 S HA 0.222 4.687 4.470 -0.009 0.000 0.274 137 S C -0.772 173.865 174.600 0.062 0.000 1.150 137 S CA -0.527 57.718 58.200 0.076 0.000 0.944 137 S CB 1.752 64.948 63.200 -0.007 0.000 1.071 137 S HN 0.552 nan 8.310 nan 0.000 0.479 138 S N 2.631 118.373 115.700 0.070 0.000 2.576 138 S HA 0.447 4.912 4.470 -0.009 0.000 0.272 138 S C 0.728 175.368 174.600 0.066 0.000 1.352 138 S CA 0.240 58.488 58.200 0.081 0.000 1.021 138 S CB 0.123 63.385 63.200 0.103 0.000 0.887 138 S HN 1.038 nan 8.310 nan 0.000 0.542 139 G N 1.729 110.581 108.800 0.087 0.000 2.807 139 G HA2 0.468 4.422 3.960 -0.009 0.000 0.316 139 G HA3 0.468 4.422 3.960 -0.009 0.000 0.316 139 G C -0.534 174.419 174.900 0.088 0.000 0.900 139 G CA -0.259 44.882 45.100 0.069 0.000 1.499 139 G HN 0.669 nan 8.290 nan 0.000 0.484 140 S N 1.232 116.972 115.700 0.068 0.000 2.566 140 S HA 0.415 4.880 4.470 -0.009 0.000 0.273 140 S C 1.371 175.984 174.600 0.022 0.000 1.157 140 S CA -0.183 58.065 58.200 0.080 0.000 0.938 140 S CB 1.351 64.651 63.200 0.167 0.000 1.087 140 S HN 0.341 nan 8.310 nan 0.000 0.474 141 S N 4.207 119.917 115.700 0.017 0.000 2.372 141 S HA -0.255 4.210 4.470 -0.009 0.000 0.227 141 S C 1.991 176.570 174.600 -0.035 0.000 1.044 141 S CA 1.954 60.150 58.200 -0.007 0.000 1.050 141 S CB -0.542 62.660 63.200 0.003 0.000 0.901 141 S HN 0.887 nan 8.310 nan 0.000 0.447 142 R N 1.033 121.498 120.500 -0.058 0.000 2.148 142 R HA 0.031 4.365 4.340 -0.009 0.000 0.227 142 R C 1.848 178.094 176.300 -0.089 0.000 1.103 142 R CA 1.201 57.232 56.100 -0.116 0.000 0.983 142 R CB -0.726 29.421 30.300 -0.255 0.000 0.874 142 R HN 0.328 nan 8.270 nan 0.000 0.451 143 V N 1.757 121.627 119.914 -0.074 0.000 2.302 143 V HA -0.137 3.978 4.120 -0.009 0.000 0.243 143 V C 2.493 178.532 176.094 -0.092 0.000 1.036 143 V CA 1.358 63.637 62.300 -0.035 0.000 1.020 143 V CB -0.404 31.370 31.823 -0.082 0.000 0.657 143 V HN 0.193 nan 8.190 nan 0.000 0.453 144 I N 0.949 121.462 120.570 -0.095 0.000 2.113 144 I HA -0.355 3.810 4.170 -0.009 0.000 0.242 144 I C 2.708 178.727 176.117 -0.164 0.000 1.064 144 I CA 1.991 63.213 61.300 -0.131 0.000 1.320 144 I CB -0.618 37.338 38.000 -0.074 0.000 1.028 144 I HN 0.323 nan 8.210 nan 0.000 0.406 145 A N -0.388 122.366 122.820 -0.111 0.000 1.940 145 A HA -0.208 4.107 4.320 -0.009 0.000 0.219 145 A C 2.462 179.968 177.584 -0.129 0.000 1.176 145 A CA 2.296 54.273 52.037 -0.100 0.000 0.631 145 A CB -0.672 18.292 19.000 -0.060 0.000 0.814 145 A HN 0.419 nan 8.150 nan 0.000 0.446 146 S N -0.607 115.012 115.700 -0.134 0.000 2.371 146 S HA 0.008 4.472 4.470 -0.009 0.000 0.224 146 S C 2.120 176.501 174.600 -0.366 0.000 1.029 146 S CA 0.925 59.055 58.200 -0.116 0.000 0.978 146 S CB -0.654 62.564 63.200 0.031 0.000 0.833 146 S HN 0.770 nan 8.310 nan 0.000 0.466 147 G N 1.954 110.272 108.800 -0.804 0.000 2.513 147 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.219 147 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.219 147 G C 1.369 175.880 174.900 -0.648 0.000 1.160 147 G CA 0.992 45.156 45.100 -1.559 0.000 0.767 147 G HN 0.449 nan 8.290 nan 0.000 0.571 148 K N 0.060 120.249 120.400 -0.351 0.000 2.211 148 K HA 0.020 4.335 4.320 -0.009 0.000 0.203 148 K C 2.481 179.037 176.600 -0.075 0.000 1.050 148 K CA 0.677 56.864 56.287 -0.167 0.000 0.945 148 K CB -0.006 32.418 32.500 -0.126 0.000 0.732 148 K HN 0.099 nan 8.250 nan 0.000 0.451 149 K N 0.201 120.562 120.400 -0.065 0.000 2.217 149 K HA -0.088 4.227 4.320 -0.009 0.000 0.202 149 K C 1.874 178.520 176.600 0.075 0.000 1.051 149 K CA 0.830 57.117 56.287 -0.001 0.000 0.952 149 K CB -0.149 32.347 32.500 -0.006 0.000 0.736 149 K HN 0.125 nan 8.250 nan 0.000 0.453 150 F N 1.831 121.739 119.950 -0.070 0.000 2.128 150 F HA -0.050 4.471 4.527 -0.009 0.000 0.295 150 F C 1.982 177.825 175.800 0.071 0.000 1.100 150 F CA 0.910 58.940 58.000 0.049 0.000 1.260 150 F CB -0.329 38.768 39.000 0.162 0.000 1.009 150 F HN -0.177 nan 8.300 nan 0.000 0.476 151 I N 0.446 121.222 120.570 0.343 0.000 2.264 151 I HA -0.309 3.855 4.170 -0.009 0.000 0.248 151 I C 2.495 178.695 176.117 0.137 0.000 1.111 151 I CA 1.765 63.184 61.300 0.198 0.000 1.382 151 I CB -0.594 37.431 38.000 0.042 0.000 1.060 151 I HN 0.302 nan 8.210 nan 0.000 0.418 152 E N 0.842 121.087 120.200 0.074 0.000 2.038 152 E HA -0.225 4.119 4.350 -0.009 0.000 0.195 152 E C 2.271 178.888 176.600 0.028 0.000 1.000 152 E CA 1.537 57.959 56.400 0.038 0.000 0.803 152 E CB -0.256 29.450 29.700 0.010 0.000 0.750 152 E HN 0.544 nan 8.360 nan 0.000 0.448 153 G N 0.100 108.904 108.800 0.008 0.000 2.403 153 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.216 153 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.216 153 G C 1.345 176.221 174.900 -0.040 0.000 1.154 153 G CA 0.473 45.549 45.100 -0.039 0.000 0.784 153 G HN 0.326 nan 8.290 nan 0.000 0.538 154 F N 1.377 121.224 119.950 -0.172 0.000 2.065 154 F HA -0.205 4.316 4.527 -0.009 0.000 0.298 154 F C 2.792 178.499 175.800 -0.155 0.000 1.112 154 F CA 2.342 60.282 58.000 -0.098 0.000 1.212 154 F CB -0.155 38.861 39.000 0.027 0.000 0.975 154 F HN 0.246 nan 8.300 nan 0.000 0.476 155 Q N 0.150 120.077 119.800 0.211 0.000 2.119 155 Q HA -0.116 4.218 4.340 -0.009 0.000 0.201 155 Q C 2.194 178.129 176.000 -0.108 0.000 0.972 155 Q CA 2.044 57.898 55.803 0.085 0.000 0.847 155 Q CB -0.520 28.291 28.738 0.122 0.000 0.903 155 Q HN 0.381 nan 8.270 nan 0.000 0.433 156 S N -0.708 114.926 115.700 -0.110 0.000 2.399 156 S HA -0.109 4.356 4.470 -0.009 0.000 0.231 156 S C 1.746 176.207 174.600 -0.232 0.000 1.022 156 S CA 1.512 59.630 58.200 -0.137 0.000 0.983 156 S CB -0.315 62.829 63.200 -0.095 0.000 0.803 156 S HN 0.553 nan 8.310 nan 0.000 0.480 157 T N 1.474 115.804 114.554 -0.372 0.000 2.851 157 T HA 0.029 4.373 4.350 -0.009 0.000 0.262 157 T C 1.780 175.978 174.700 -0.838 0.000 1.043 157 T CA 0.801 62.583 62.100 -0.530 0.000 1.140 157 T CB -0.103 68.425 68.868 -0.566 0.000 0.872 157 T HN 0.328 nan 8.240 nan 0.000 0.446 158 K N 0.979 120.701 120.400 -1.130 0.000 2.063 158 K HA -0.041 4.273 4.320 -0.009 0.000 0.208 158 K C 2.173 178.569 176.600 -0.340 0.000 1.048 158 K CA 1.142 56.911 56.287 -0.863 0.000 0.928 158 K CB -0.339 31.860 32.500 -0.502 0.000 0.713 158 K HN 0.279 nan 8.250 nan 0.000 0.442 159 L N 0.598 121.675 121.223 -0.243 0.000 2.131 159 L HA -0.160 4.174 4.340 -0.009 0.000 0.210 159 L C 1.869 178.665 176.870 -0.123 0.000 1.092 159 L CA 1.254 56.013 54.840 -0.135 0.000 0.759 159 L CB -0.138 41.862 42.059 -0.098 0.000 0.903 159 L HN 0.119 nan 8.230 nan 0.000 0.435 160 K N -0.550 119.755 120.400 -0.159 0.000 2.458 160 K HA -0.006 4.309 4.320 -0.009 0.000 0.194 160 K C -0.093 176.455 176.600 -0.087 0.000 1.024 160 K CA -0.059 56.163 56.287 -0.108 0.000 1.108 160 K CB -0.033 32.406 32.500 -0.102 0.000 0.846 160 K HN 0.070 nan 8.250 nan 0.000 0.518 161 D N 1.286 121.631 120.400 -0.093 0.000 2.373 161 D HA 0.083 4.717 4.640 -0.009 0.000 0.227 161 D C -1.492 174.800 176.300 -0.012 0.000 1.091 161 D CA -2.523 51.459 54.000 -0.030 0.000 0.840 161 D CB 1.539 42.360 40.800 0.034 0.000 1.060 161 D HN -0.128 nan 8.370 nan 0.000 0.502 162 P HA -0.109 nan 4.420 nan 0.000 0.220 162 P C 0.617 177.915 177.300 -0.002 0.000 1.148 162 P CA 0.745 63.839 63.100 -0.010 0.000 0.803 162 P CB 0.318 32.010 31.700 -0.012 0.000 0.782 163 R N -0.349 120.154 120.500 0.005 0.000 2.310 163 R HA 0.347 4.681 4.340 -0.009 0.000 0.202 163 R C 0.977 177.287 176.300 0.016 0.000 0.933 163 R CA -0.196 55.906 56.100 0.004 0.000 1.054 163 R CB -0.111 30.185 30.300 -0.006 0.000 0.985 163 R HN 0.113 nan 8.270 nan 0.000 0.489 164 A N 1.640 124.478 122.820 0.029 0.000 2.425 164 A HA 0.017 4.331 4.320 -0.009 0.000 0.249 164 A C -0.162 177.439 177.584 0.028 0.000 1.084 164 A CA -0.228 51.836 52.037 0.045 0.000 0.781 164 A CB 0.315 19.342 19.000 0.044 0.000 1.019 164 A HN 0.268 nan 8.150 nan 0.000 0.490 165 Q N 2.937 122.758 119.800 0.035 0.000 2.389 165 Q HA 0.305 4.639 4.340 -0.009 0.000 0.244 165 Q C -2.255 173.764 176.000 0.031 0.000 1.056 165 Q CA -1.801 54.018 55.803 0.027 0.000 0.908 165 Q CB 0.608 29.361 28.738 0.026 0.000 1.273 165 Q HN 0.567 nan 8.270 nan 0.000 0.471 166 P HA 0.203 nan 4.420 nan 0.000 0.278 166 P C 0.074 177.385 177.300 0.018 0.000 1.266 166 P CA 0.284 63.395 63.100 0.017 0.000 0.807 166 P CB 0.893 32.596 31.700 0.006 0.000 1.094 167 G N -0.280 108.531 108.800 0.018 0.000 2.249 167 G HA2 -0.245 3.709 3.960 -0.009 0.000 0.273 167 G HA3 -0.245 3.709 3.960 -0.009 0.000 0.273 167 G C 0.084 174.998 174.900 0.023 0.000 1.036 167 G CA 0.057 45.167 45.100 0.018 0.000 0.824 167 G HN 0.649 nan 8.290 nan 0.000 0.504 168 Q N 0.050 119.870 119.800 0.034 0.000 2.249 168 Q HA 0.558 4.893 4.340 -0.009 0.000 0.226 168 Q C 1.107 177.131 176.000 0.039 0.000 0.983 168 Q CA 0.004 55.831 55.803 0.039 0.000 0.930 168 Q CB 0.892 29.663 28.738 0.054 0.000 1.193 168 Q HN 0.640 nan 8.270 nan 0.000 0.508 169 S N 0.246 115.967 115.700 0.035 0.000 2.568 169 S HA 0.084 4.548 4.470 -0.009 0.000 0.282 169 S C 0.139 174.763 174.600 0.039 0.000 1.338 169 S CA -0.726 57.493 58.200 0.031 0.000 1.045 169 S CB 0.820 64.035 63.200 0.024 0.000 0.873 169 S HN 0.491 nan 8.310 nan 0.000 0.516 170 S N 3.797 119.515 115.700 0.031 0.000 2.571 170 S HA 0.125 4.589 4.470 -0.009 0.000 0.298 170 S C -1.817 172.792 174.600 0.015 0.000 1.280 170 S CA -0.454 57.764 58.200 0.031 0.000 1.052 170 S CB -0.379 62.829 63.200 0.014 0.000 0.799 170 S HN 0.697 nan 8.310 nan 0.000 0.501 171 P HA 0.284 nan 4.420 nan 0.000 0.275 171 P C -0.679 176.578 177.300 -0.072 0.000 1.227 171 P CA -0.381 62.680 63.100 -0.065 0.000 0.781 171 P CB 0.560 32.163 31.700 -0.161 0.000 0.906 172 K N 1.088 121.424 120.400 -0.106 0.000 2.466 172 K HA 0.560 4.875 4.320 -0.009 0.000 0.277 172 K C -0.672 175.830 176.600 -0.164 0.000 1.039 172 K CA -1.114 55.108 56.287 -0.109 0.000 0.904 172 K CB 0.942 33.395 32.500 -0.079 0.000 1.506 172 K HN 0.142 nan 8.250 nan 0.000 0.441 173 I N 2.630 123.106 120.570 -0.157 0.000 2.329 173 I HA -0.005 4.160 4.170 -0.009 0.000 0.295 173 I C 0.300 176.304 176.117 -0.187 0.000 1.109 173 I CA -0.206 60.984 61.300 -0.184 0.000 1.297 173 I CB 0.378 38.283 38.000 -0.158 0.000 1.433 173 I HN 0.597 nan 8.210 nan 0.000 0.509 174 D N 4.940 125.153 120.400 -0.312 0.000 2.224 174 D HA -0.004 4.630 4.640 -0.009 0.000 0.205 174 D C 0.272 176.483 176.300 -0.148 0.000 0.965 174 D CA 1.279 55.098 54.000 -0.301 0.000 0.852 174 D CB 0.683 41.042 40.800 -0.735 0.000 0.947 174 D HN 0.215 nan 8.370 nan 0.000 0.494 175 V N 1.460 121.291 119.914 -0.138 0.000 2.653 175 V HA 0.097 4.211 4.120 -0.009 0.000 0.298 175 V C -0.360 175.728 176.094 -0.010 0.000 1.097 175 V CA -0.733 61.561 62.300 -0.010 0.000 0.908 175 V CB 2.659 34.534 31.823 0.087 0.000 1.024 175 V HN -0.270 nan 8.190 nan 0.000 0.435 176 V N 6.294 126.212 119.914 0.007 0.000 2.385 176 V HA 0.429 4.544 4.120 -0.009 0.000 0.269 176 V C 0.205 176.327 176.094 0.046 0.000 1.043 176 V CA -0.208 62.102 62.300 0.017 0.000 0.906 176 V CB 1.250 33.078 31.823 0.008 0.000 0.995 176 V HN 0.644 nan 8.190 nan 0.000 0.467 177 I N 3.814 124.421 120.570 0.062 0.000 2.342 177 I HA 0.226 4.390 4.170 -0.009 0.000 0.291 177 I C 0.874 177.038 176.117 0.078 0.000 1.010 177 I CA 0.169 61.515 61.300 0.077 0.000 1.308 177 I CB 1.465 39.521 38.000 0.094 0.000 1.400 177 I HN 0.610 nan 8.210 nan 0.000 0.488 178 S N 4.508 120.253 115.700 0.074 0.000 2.562 178 S HA 0.055 4.520 4.470 -0.009 0.000 0.281 178 S C 0.950 175.604 174.600 0.091 0.000 1.333 178 S CA -0.141 58.104 58.200 0.076 0.000 1.052 178 S CB 0.489 63.730 63.200 0.067 0.000 0.884 178 S HN 0.649 nan 8.310 nan 0.000 0.506 179 E N 2.231 122.487 120.200 0.094 0.000 2.474 179 E HA 0.184 4.528 4.350 -0.009 0.000 0.195 179 E C 0.675 177.329 176.600 0.089 0.000 1.039 179 E CA -0.174 56.288 56.400 0.104 0.000 0.881 179 E CB 0.294 30.064 29.700 0.118 0.000 0.970 179 E HN 0.731 nan 8.360 nan 0.000 0.486 180 A N 1.572 124.439 122.820 0.079 0.000 2.555 180 A HA -0.017 4.298 4.320 -0.009 0.000 0.233 180 A C 1.555 179.188 177.584 0.082 0.000 1.060 180 A CA 0.412 52.492 52.037 0.071 0.000 0.759 180 A CB 0.268 19.306 19.000 0.063 0.000 0.995 180 A HN 0.263 nan 8.150 nan 0.000 0.506 181 S N 0.883 116.629 115.700 0.077 0.000 2.440 181 S HA -0.172 4.293 4.470 -0.009 0.000 0.238 181 S C 1.470 176.132 174.600 0.102 0.000 1.010 181 S CA 1.442 59.694 58.200 0.087 0.000 0.972 181 S CB -0.520 62.723 63.200 0.072 0.000 0.774 181 S HN 1.543 nan 8.310 nan 0.000 0.501 182 S N 0.145 115.901 115.700 0.093 0.000 2.540 182 S HA 0.289 4.753 4.470 -0.009 0.000 0.218 182 S C 0.502 175.165 174.600 0.105 0.000 0.977 182 S CA -0.256 58.004 58.200 0.100 0.000 0.918 182 S CB -0.086 63.162 63.200 0.079 0.000 0.806 182 S HN 0.318 nan 8.310 nan 0.000 0.496 183 S N 2.836 118.598 115.700 0.103 0.000 2.474 183 S HA 0.306 4.770 4.470 -0.009 0.000 0.276 183 S C -0.354 174.313 174.600 0.112 0.000 1.227 183 S CA -0.678 57.580 58.200 0.097 0.000 1.050 183 S CB -0.295 62.959 63.200 0.089 0.000 0.939 183 S HN 0.424 nan 8.310 nan 0.000 0.490 184 N N 4.943 123.701 118.700 0.097 0.000 2.400 184 N HA 0.026 4.761 4.740 -0.009 0.000 0.278 184 N C -0.428 175.117 175.510 0.058 0.000 1.247 184 N CA 0.349 53.445 53.050 0.078 0.000 0.970 184 N CB -0.407 38.103 38.487 0.039 0.000 1.312 184 N HN 0.715 nan 8.380 nan 0.000 0.488 185 N N 0.383 119.133 118.700 0.083 0.000 2.476 185 N HA 0.105 4.839 4.740 -0.009 0.000 0.257 185 N C 0.887 176.446 175.510 0.082 0.000 0.970 185 N CA -0.443 52.659 53.050 0.087 0.000 0.938 185 N CB 0.778 39.332 38.487 0.112 0.000 1.144 185 N HN 0.306 nan 8.380 nan 0.000 0.500 186 T N 1.131 115.732 114.554 0.077 0.000 3.088 186 T HA 0.019 4.363 4.350 -0.009 0.000 0.259 186 T C 1.586 176.364 174.700 0.131 0.000 1.122 186 T CA 0.349 62.508 62.100 0.098 0.000 1.095 186 T CB -0.123 68.817 68.868 0.119 0.000 0.930 186 T HN 0.463 nan 8.240 nan 0.000 0.508 187 L N 0.560 121.847 121.223 0.107 0.000 2.240 187 L HA 0.266 4.600 4.340 -0.009 0.000 0.211 187 L C 1.060 177.951 176.870 0.035 0.000 1.106 187 L CA 0.892 55.746 54.840 0.022 0.000 0.793 187 L CB 0.007 42.095 42.059 0.048 0.000 0.927 187 L HN 0.395 nan 8.230 nan 0.000 0.446 188 D N -0.312 120.146 120.400 0.097 0.000 2.914 188 D HA 0.136 4.770 4.640 -0.009 0.000 0.236 188 D C -2.684 173.702 176.300 0.142 0.000 1.405 188 D CA -0.920 53.153 54.000 0.122 0.000 0.900 188 D CB 1.338 42.252 40.800 0.190 0.000 1.518 188 D HN -0.141 nan 8.370 nan 0.000 0.548 189 P HA 0.267 nan 4.420 nan 0.000 0.269 189 P C 0.677 178.116 177.300 0.231 0.000 1.209 189 P CA 0.082 63.302 63.100 0.200 0.000 0.776 189 P CB 0.983 32.836 31.700 0.255 0.000 0.876 190 G N -0.264 108.677 108.800 0.235 0.000 3.651 190 G HA2 0.057 4.011 3.960 -0.009 0.000 0.267 190 G HA3 0.057 4.011 3.960 -0.009 0.000 0.267 190 G C 0.593 175.619 174.900 0.209 0.000 1.009 190 G CA -0.011 45.214 45.100 0.209 0.000 0.866 190 G HN 0.520 nan 8.290 nan 0.000 0.488 191 T N -3.119 111.601 114.554 0.277 0.000 3.022 191 T HA 0.105 4.450 4.350 -0.009 0.000 0.250 191 T C 1.136 175.922 174.700 0.143 0.000 1.060 191 T CA -0.219 62.049 62.100 0.281 0.000 1.013 191 T CB 0.045 69.164 68.868 0.419 0.000 0.982 191 T HN 0.099 nan 8.240 nan 0.000 0.508 192 c N 4.309 122.878 118.600 -0.052 0.000 2.423 192 c HA 0.303 4.867 4.570 -0.009 0.000 0.378 192 c C 2.137 176.057 174.090 -0.282 0.000 1.068 192 c CA -0.156 55.863 56.329 -0.518 0.000 1.371 192 c CB -2.113 39.989 42.510 -0.680 0.000 1.856 192 c HN 0.624 nan 8.230 nan 0.000 0.523 193 T N 3.187 117.560 114.554 -0.302 0.000 2.665 193 T HA -0.183 4.161 4.350 -0.009 0.000 0.268 193 T C 1.884 176.489 174.700 -0.158 0.000 1.035 193 T CA 1.983 63.999 62.100 -0.140 0.000 1.151 193 T CB -0.120 68.717 68.868 -0.052 0.000 0.862 193 T HN 0.629 nan 8.240 nan 0.000 0.438 194 V N 0.927 120.695 119.914 -0.242 0.000 2.343 194 V HA -0.105 4.010 4.120 -0.009 0.000 0.247 194 V C 1.996 178.011 176.094 -0.131 0.000 1.051 194 V CA 1.621 63.816 62.300 -0.174 0.000 1.036 194 V CB -0.764 30.944 31.823 -0.192 0.000 0.654 194 V HN 0.456 nan 8.190 nan 0.000 0.451 195 F N 1.300 121.102 119.950 -0.247 0.000 2.146 195 F HA -0.121 4.400 4.527 -0.010 0.000 0.298 195 F C 2.409 178.126 175.800 -0.138 0.000 1.096 195 F CA 1.638 59.522 58.000 -0.193 0.000 1.275 195 F CB -0.186 38.693 39.000 -0.202 0.000 1.008 195 F HN 0.100 nan 8.300 nan 0.000 0.480 196 E N 0.364 120.435 120.200 -0.215 0.000 2.209 196 E HA -0.192 4.153 4.350 -0.009 0.000 0.196 196 E C 1.599 178.038 176.600 -0.268 0.000 0.993 196 E CA 1.324 57.580 56.400 -0.240 0.000 0.819 196 E CB -0.460 29.212 29.700 -0.047 0.000 0.745 196 E HN 0.523 nan 8.360 nan 0.000 0.477 197 D N -0.102 120.162 120.400 -0.227 0.000 2.346 197 D HA -0.018 4.617 4.640 -0.009 0.000 0.206 197 D C 0.639 176.817 176.300 -0.202 0.000 1.001 197 D CA 0.150 54.046 54.000 -0.173 0.000 0.871 197 D CB -0.049 40.681 40.800 -0.117 0.000 0.943 197 D HN -0.094 nan 8.370 nan 0.000 0.518 198 S N 0.470 115.999 115.700 -0.284 0.000 2.561 198 S HA -0.106 4.358 4.470 -0.009 0.000 0.294 198 S C 0.775 175.246 174.600 -0.215 0.000 1.294 198 S CA 0.509 58.557 58.200 -0.254 0.000 1.055 198 S CB 0.420 63.420 63.200 -0.333 0.000 0.819 198 S HN 0.121 nan 8.310 nan 0.000 0.503 199 E N 3.168 123.281 120.200 -0.145 0.000 2.714 199 E HA 0.098 4.443 4.350 -0.009 0.000 0.219 199 E C 0.922 177.469 176.600 -0.089 0.000 0.979 199 E CA -0.305 56.030 56.400 -0.109 0.000 1.092 199 E CB 0.226 29.877 29.700 -0.082 0.000 1.049 199 E HN 0.550 nan 8.360 nan 0.000 0.487 200 L N 1.649 122.816 121.223 -0.094 0.000 2.012 200 L HA -0.166 4.169 4.340 -0.009 0.000 0.210 200 L C 2.238 179.074 176.870 -0.057 0.000 1.073 200 L CA 2.372 57.166 54.840 -0.075 0.000 0.748 200 L CB -0.599 41.427 42.059 -0.055 0.000 0.891 200 L HN 0.161 nan 8.230 nan 0.000 0.431 201 A N -0.716 122.083 122.820 -0.035 0.000 1.892 201 A HA -0.268 4.047 4.320 -0.009 0.000 0.218 201 A C 2.036 179.624 177.584 0.007 0.000 1.188 201 A CA 2.038 54.082 52.037 0.013 0.000 0.631 201 A CB -1.007 17.994 19.000 0.002 0.000 0.822 201 A HN 0.572 nan 8.150 nan 0.000 0.447 202 D N -0.558 119.834 120.400 -0.013 0.000 2.116 202 D HA -0.123 4.511 4.640 -0.009 0.000 0.193 202 D C 2.065 178.361 176.300 -0.007 0.000 0.998 202 D CA 1.962 55.960 54.000 -0.004 0.000 0.836 202 D CB -0.768 40.022 40.800 -0.017 0.000 0.951 202 D HN 0.441 nan 8.370 nan 0.000 0.449 203 T N 0.839 115.374 114.554 -0.031 0.000 2.652 203 T HA -0.112 4.232 4.350 -0.009 0.000 0.267 203 T C 2.301 176.982 174.700 -0.032 0.000 1.039 203 T CA 1.250 63.326 62.100 -0.039 0.000 1.153 203 T CB -0.465 68.367 68.868 -0.060 0.000 0.863 203 T HN -0.016 nan 8.240 nan 0.000 0.428 204 V N 1.549 121.426 119.914 -0.062 0.000 2.392 204 V HA -0.188 3.926 4.120 -0.009 0.000 0.249 204 V C 2.480 178.614 176.094 0.066 0.000 1.059 204 V CA 1.970 64.239 62.300 -0.052 0.000 1.051 204 V CB -0.688 31.044 31.823 -0.153 0.000 0.658 204 V HN 0.571 nan 8.190 nan 0.000 0.455 205 E N 0.570 120.812 120.200 0.070 0.000 2.047 205 E HA -0.205 4.139 4.350 -0.009 0.000 0.191 205 E C 2.251 178.923 176.600 0.119 0.000 0.987 205 E CA 1.363 57.834 56.400 0.118 0.000 0.799 205 E CB -0.238 29.515 29.700 0.088 0.000 0.752 205 E HN 0.545 nan 8.360 nan 0.000 0.449 206 A N 1.188 124.045 122.820 0.061 0.000 1.877 206 A HA -0.211 4.104 4.320 -0.009 0.000 0.216 206 A C 1.945 179.555 177.584 0.043 0.000 1.186 206 A CA 1.706 53.762 52.037 0.033 0.000 0.620 206 A CB -0.746 18.258 19.000 0.006 0.000 0.822 206 A HN 0.281 nan 8.150 nan 0.000 0.443 207 N N -0.941 117.793 118.700 0.058 0.000 2.104 207 N HA -0.153 4.582 4.740 -0.009 0.000 0.190 207 N C 1.323 176.914 175.510 0.136 0.000 1.024 207 N CA 1.711 54.803 53.050 0.069 0.000 0.853 207 N CB -0.566 37.951 38.487 0.050 0.000 1.008 207 N HN 0.561 nan 8.380 nan 0.000 0.424 208 F N 1.251 121.243 119.950 0.069 0.000 2.416 208 F HA -0.003 4.519 4.527 -0.010 0.000 0.296 208 F C 2.174 178.110 175.800 0.226 0.000 1.099 208 F CA 1.146 59.241 58.000 0.159 0.000 1.427 208 F CB -0.450 38.667 39.000 0.194 0.000 1.079 208 F HN 0.057 nan 8.300 nan 0.000 0.536 209 T N -1.976 112.653 114.554 0.125 0.000 3.035 209 T HA 0.059 4.403 4.350 -0.009 0.000 0.268 209 T C 1.971 176.495 174.700 -0.293 0.000 1.109 209 T CA 0.695 62.705 62.100 -0.151 0.000 1.119 209 T CB -0.617 68.182 68.868 -0.115 0.000 0.900 209 T HN 0.213 nan 8.240 nan 0.000 0.503 210 A N 1.946 124.677 122.820 -0.147 0.000 2.167 210 A HA 0.113 4.428 4.320 -0.009 0.000 0.214 210 A C 2.508 180.009 177.584 -0.138 0.000 1.151 210 A CA 1.328 53.285 52.037 -0.133 0.000 0.735 210 A CB -0.899 18.061 19.000 -0.067 0.000 0.802 210 A HN 0.688 nan 8.150 nan 0.000 0.467 211 T N -4.174 110.282 114.554 -0.163 0.000 3.065 211 T HA 0.209 4.553 4.350 -0.009 0.000 0.252 211 T C 0.961 175.620 174.700 -0.069 0.000 1.099 211 T CA 0.958 62.983 62.100 -0.125 0.000 1.063 211 T CB -0.322 68.448 68.868 -0.163 0.000 0.948 211 T HN 0.812 nan 8.240 nan 0.000 0.506 212 F N -1.304 118.481 119.950 -0.274 0.000 2.839 212 F HA 0.504 5.026 4.527 -0.008 0.000 0.355 212 F C 1.265 176.993 175.800 -0.120 0.000 0.904 212 F CA -0.502 57.374 58.000 -0.206 0.000 1.098 212 F CB 0.167 39.003 39.000 -0.272 0.000 0.982 212 F HN -0.089 nan 8.300 nan 0.000 0.600 213 V N 2.218 121.559 119.914 -0.955 0.000 2.358 213 V HA -0.069 4.045 4.120 -0.009 0.000 0.246 213 V C -0.449 175.484 176.094 -0.268 0.000 1.047 213 V CA 2.169 64.069 62.300 -0.668 0.000 1.035 213 V CB -1.812 29.579 31.823 -0.721 0.000 0.658 213 V HN 0.159 nan 8.190 nan 0.000 0.452 214 P HA -0.165 nan 4.420 nan 0.000 0.216 214 P C 1.934 179.197 177.300 -0.060 0.000 1.154 214 P CA 2.032 65.066 63.100 -0.110 0.000 0.865 214 P CB -0.137 31.507 31.700 -0.093 0.000 0.789 215 S N -1.221 114.454 115.700 -0.042 0.000 2.419 215 S HA -0.093 4.371 4.470 -0.009 0.000 0.233 215 S C 1.861 176.473 174.600 0.020 0.000 1.016 215 S CA 1.006 59.205 58.200 -0.002 0.000 0.974 215 S CB -0.937 62.276 63.200 0.022 0.000 0.786 215 S HN 0.158 nan 8.310 nan 0.000 0.492 216 I N 0.946 121.529 120.570 0.022 0.000 2.339 216 I HA -0.054 4.110 4.170 -0.009 0.000 0.245 216 I C 2.687 178.842 176.117 0.063 0.000 1.096 216 I CA 0.705 62.052 61.300 0.079 0.000 1.408 216 I CB -0.319 37.758 38.000 0.128 0.000 1.092 216 I HN 0.157 nan 8.210 nan 0.000 0.423 217 R N 1.066 121.576 120.500 0.015 0.000 2.113 217 R HA -0.297 4.037 4.340 -0.009 0.000 0.244 217 R C 2.297 178.597 176.300 -0.001 0.000 1.142 217 R CA 2.252 58.355 56.100 0.004 0.000 0.953 217 R CB -0.307 29.971 30.300 -0.035 0.000 0.860 217 R HN 0.395 nan 8.270 nan 0.000 0.438 218 Q N 0.074 119.869 119.800 -0.008 0.000 1.993 218 Q HA -0.218 4.117 4.340 -0.009 0.000 0.202 218 Q C 2.308 178.301 176.000 -0.011 0.000 0.984 218 Q CA 2.050 57.844 55.803 -0.014 0.000 0.837 218 Q CB -0.142 28.588 28.738 -0.013 0.000 0.902 218 Q HN 0.280 nan 8.270 nan 0.000 0.423 219 R N -0.041 120.464 120.500 0.009 0.000 2.096 219 R HA -0.192 4.142 4.340 -0.009 0.000 0.240 219 R C 2.251 178.557 176.300 0.010 0.000 1.139 219 R CA 1.733 57.844 56.100 0.019 0.000 0.952 219 R CB -0.366 29.962 30.300 0.047 0.000 0.854 219 R HN 0.334 nan 8.270 nan 0.000 0.436 220 L N 0.082 121.323 121.223 0.031 0.000 2.093 220 L HA -0.143 4.192 4.340 -0.009 0.000 0.208 220 L C 2.257 179.079 176.870 -0.080 0.000 1.085 220 L CA 1.438 56.288 54.840 0.017 0.000 0.755 220 L CB -0.361 41.751 42.059 0.089 0.000 0.904 220 L HN 0.311 nan 8.230 nan 0.000 0.435 221 E N -0.267 119.897 120.200 -0.060 0.000 2.152 221 E HA -0.159 4.185 4.350 -0.009 0.000 0.192 221 E C 1.931 178.460 176.600 -0.117 0.000 0.983 221 E CA 0.454 56.802 56.400 -0.087 0.000 0.818 221 E CB -0.009 29.656 29.700 -0.058 0.000 0.758 221 E HN 0.412 nan 8.360 nan 0.000 0.467 222 N N 0.915 119.557 118.700 -0.098 0.000 2.120 222 N HA -0.156 4.578 4.740 -0.009 0.000 0.188 222 N C 1.141 176.557 175.510 -0.157 0.000 1.024 222 N CA 1.191 54.181 53.050 -0.100 0.000 0.852 222 N CB 0.075 38.525 38.487 -0.062 0.000 1.003 222 N HN 0.145 nan 8.380 nan 0.000 0.424 223 D N 0.323 120.587 120.400 -0.227 0.000 2.249 223 D HA 0.053 4.687 4.640 -0.009 0.000 0.205 223 D C 0.361 176.326 176.300 -0.558 0.000 0.962 223 D CA 0.485 54.249 54.000 -0.393 0.000 0.860 223 D CB 0.335 40.809 40.800 -0.543 0.000 0.955 223 D HN 0.197 nan 8.370 nan 0.000 0.505 224 L N 1.264 122.191 121.223 -0.493 0.000 2.504 224 L HA 0.196 4.530 4.340 -0.009 0.000 0.249 224 L C -0.035 176.645 176.870 -0.317 0.000 1.120 224 L CA -0.287 54.267 54.840 -0.476 0.000 0.997 224 L CB 1.158 42.959 42.059 -0.430 0.000 1.349 224 L HN -0.327 nan 8.230 nan 0.000 0.439 225 S N 1.710 117.238 115.700 -0.286 0.000 2.629 225 S HA 0.253 4.718 4.470 -0.009 0.000 0.302 225 S C 1.144 175.636 174.600 -0.180 0.000 1.244 225 S CA 0.970 59.050 58.200 -0.200 0.000 1.098 225 S CB 0.321 63.417 63.200 -0.172 0.000 0.858 225 S HN 0.953 nan 8.310 nan 0.000 0.502 226 G N 2.316 111.038 108.800 -0.130 0.000 2.192 226 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.193 226 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.193 226 G C -0.059 174.793 174.900 -0.080 0.000 0.999 226 G CA -0.277 44.764 45.100 -0.097 0.000 0.659 226 G HN 0.679 nan 8.290 nan 0.000 0.503 227 V N 1.752 121.610 119.914 -0.093 0.000 2.472 227 V HA 0.807 4.922 4.120 -0.009 0.000 0.290 227 V C 0.505 176.571 176.094 -0.047 0.000 1.037 227 V CA 0.426 62.688 62.300 -0.063 0.000 0.908 227 V CB 1.770 33.546 31.823 -0.078 0.000 0.985 227 V HN 0.868 nan 8.190 nan 0.000 0.454 228 T N 4.847 119.386 114.554 -0.025 0.000 2.881 228 T HA 0.731 5.075 4.350 -0.009 0.000 0.291 228 T C -1.122 173.571 174.700 -0.012 0.000 0.990 228 T CA -0.523 61.563 62.100 -0.023 0.000 0.976 228 T CB 0.846 69.700 68.868 -0.024 0.000 0.970 228 T HN 0.351 nan 8.240 nan 0.000 0.438 229 L N 3.745 124.959 121.223 -0.015 0.000 2.346 229 L HA 0.680 5.014 4.340 -0.009 0.000 0.274 229 L C 0.878 177.730 176.870 -0.031 0.000 1.007 229 L CA -1.090 53.744 54.840 -0.010 0.000 0.818 229 L CB 2.517 44.579 42.059 0.006 0.000 1.284 229 L HN 0.941 nan 8.230 nan 0.000 0.424 230 T N -3.453 111.074 114.554 -0.045 0.000 2.922 230 T HA 0.166 4.510 4.350 -0.009 0.000 0.285 230 T C 0.605 175.242 174.700 -0.104 0.000 1.005 230 T CA -0.792 61.265 62.100 -0.072 0.000 1.061 230 T CB 1.302 70.122 68.868 -0.080 0.000 1.007 230 T HN 0.487 nan 8.240 nan 0.000 0.502 231 D N 1.467 121.797 120.400 -0.116 0.000 2.190 231 D HA -0.100 4.535 4.640 -0.009 0.000 0.200 231 D C 2.028 178.215 176.300 -0.188 0.000 0.992 231 D CA 1.501 55.411 54.000 -0.149 0.000 0.854 231 D CB -0.539 40.167 40.800 -0.156 0.000 0.936 231 D HN 0.701 nan 8.370 nan 0.000 0.462 232 T N 0.675 115.094 114.554 -0.224 0.000 2.777 232 T HA -0.099 4.245 4.350 -0.009 0.000 0.266 232 T C 1.798 176.107 174.700 -0.651 0.000 1.040 232 T CA 0.975 62.848 62.100 -0.377 0.000 1.141 232 T CB -0.122 68.544 68.868 -0.337 0.000 0.868 232 T HN 0.267 nan 8.240 nan 0.000 0.444 233 E N 0.461 120.384 120.200 -0.462 0.000 2.118 233 E HA -0.101 4.243 4.350 -0.009 0.000 0.195 233 E C 2.259 178.797 176.600 -0.103 0.000 0.992 233 E CA 0.840 57.055 56.400 -0.308 0.000 0.804 233 E CB -0.195 29.465 29.700 -0.067 0.000 0.741 233 E HN 0.243 nan 8.360 nan 0.000 0.458 234 V N 1.205 121.069 119.914 -0.083 0.000 2.343 234 V HA -0.272 3.842 4.120 -0.009 0.000 0.247 234 V C 2.715 178.804 176.094 -0.009 0.000 1.051 234 V CA 2.147 64.456 62.300 0.015 0.000 1.036 234 V CB -1.041 30.776 31.823 -0.009 0.000 0.654 234 V HN 0.530 nan 8.190 nan 0.000 0.451 235 T N -2.155 112.369 114.554 -0.051 0.000 2.881 235 T HA -0.238 4.107 4.350 -0.009 0.000 0.270 235 T C 1.813 176.677 174.700 0.272 0.000 1.068 235 T CA 1.510 63.671 62.100 0.102 0.000 1.131 235 T CB -0.504 68.466 68.868 0.171 0.000 0.871 235 T HN 0.406 nan 8.240 nan 0.000 0.479 236 Y N 1.866 122.262 120.300 0.161 0.000 2.145 236 Y HA 0.138 4.682 4.550 -0.010 0.000 0.286 236 Y C 2.482 178.337 175.900 -0.075 0.000 1.145 236 Y CA -0.137 58.074 58.100 0.185 0.000 1.148 236 Y CB -1.186 37.456 38.460 0.303 0.000 0.981 236 Y HN 0.227 nan 8.280 nan 0.000 0.507 237 L N -0.983 120.331 121.223 0.151 0.000 2.127 237 L HA -0.271 4.063 4.340 -0.009 0.000 0.211 237 L C 2.419 179.317 176.870 0.046 0.000 1.089 237 L CA 1.308 56.203 54.840 0.092 0.000 0.757 237 L CB -0.600 41.716 42.059 0.428 0.000 0.899 237 L HN 0.249 nan 8.230 nan 0.000 0.434 238 M N -0.596 118.907 119.600 -0.162 0.000 2.086 238 M HA -0.204 4.270 4.480 -0.009 0.000 0.261 238 M C 1.855 178.065 176.300 -0.150 0.000 1.067 238 M CA 1.596 56.639 55.300 -0.428 0.000 1.116 238 M CB -0.570 31.540 32.600 -0.818 0.000 1.348 238 M HN 0.167 nan 8.290 nan 0.000 0.407 239 D N 0.375 120.786 120.400 0.017 0.000 2.133 239 D HA -0.173 4.462 4.640 -0.009 0.000 0.195 239 D C 1.888 178.063 176.300 -0.207 0.000 0.997 239 D CA 1.286 55.327 54.000 0.068 0.000 0.840 239 D CB -0.235 40.733 40.800 0.279 0.000 0.947 239 D HN 0.241 nan 8.370 nan 0.000 0.452 240 M N 0.344 119.665 119.600 -0.464 0.000 2.267 240 M HA -0.131 4.343 4.480 -0.009 0.000 0.263 240 M C 2.449 178.494 176.300 -0.426 0.000 1.063 240 M CA 0.617 55.523 55.300 -0.658 0.000 1.090 240 M CB -1.279 30.464 32.600 -1.428 0.000 1.392 240 M HN 0.257 nan 8.290 nan 0.000 0.422 241 c N -0.763 117.665 118.600 -0.286 0.000 2.450 241 c HA -0.062 4.502 4.570 -0.009 0.000 0.279 241 c C 3.117 176.720 174.090 -0.813 0.000 1.335 241 c CA 1.407 57.605 56.329 -0.218 0.000 1.749 241 c CB -0.857 41.716 42.510 0.105 0.000 1.963 241 c HN 0.585 nan 8.230 nan 0.000 0.501 242 S N -0.567 114.403 115.700 -1.217 0.000 2.348 242 S HA 0.006 4.471 4.470 -0.009 0.000 0.219 242 S C 1.540 175.685 174.600 -0.758 0.000 1.033 242 S CA 1.407 58.641 58.200 -1.610 0.000 0.974 242 S CB -0.524 61.911 63.200 -1.275 0.000 0.868 242 S HN 0.620 nan 8.310 nan 0.000 0.459 243 F N 1.783 121.490 119.950 -0.405 0.000 2.146 243 F HA 0.030 4.552 4.527 -0.008 0.000 0.298 243 F C 2.285 178.010 175.800 -0.124 0.000 1.096 243 F CA 1.359 59.239 58.000 -0.200 0.000 1.275 243 F CB -0.660 38.244 39.000 -0.160 0.000 1.008 243 F HN 0.281 nan 8.300 nan 0.000 0.480 244 D N -0.892 119.547 120.400 0.065 0.000 2.264 244 D HA -0.111 4.524 4.640 -0.009 0.000 0.208 244 D C 1.987 178.321 176.300 0.057 0.000 0.966 244 D CA 1.429 55.512 54.000 0.139 0.000 0.864 244 D CB 0.042 41.024 40.800 0.304 0.000 0.933 244 D HN 0.122 nan 8.370 nan 0.000 0.499 245 T N -0.032 114.491 114.554 -0.052 0.000 2.735 245 T HA -0.029 4.316 4.350 -0.009 0.000 0.256 245 T C 1.803 176.467 174.700 -0.061 0.000 1.042 245 T CA 1.142 63.222 62.100 -0.033 0.000 1.147 245 T CB -0.198 68.677 68.868 0.012 0.000 0.865 245 T HN 0.362 nan 8.240 nan 0.000 0.421 246 I N -0.623 119.856 120.570 -0.152 0.000 3.810 246 I HA 0.343 4.507 4.170 -0.009 0.000 0.322 246 I C 1.239 177.252 176.117 -0.174 0.000 1.288 246 I CA 0.150 61.260 61.300 -0.316 0.000 1.143 246 I CB 0.073 37.795 38.000 -0.463 0.000 1.012 246 I HN -0.011 nan 8.210 nan 0.000 0.423 247 S N -0.097 115.588 115.700 -0.026 0.000 2.502 247 S HA 0.097 4.562 4.470 -0.009 0.000 0.215 247 S C 0.957 175.618 174.600 0.101 0.000 1.009 247 S CA 0.393 58.636 58.200 0.072 0.000 0.908 247 S CB 0.230 63.561 63.200 0.218 0.000 0.801 247 S HN 0.729 nan 8.310 nan 0.000 0.505 248 T N -0.508 114.084 114.554 0.064 0.000 2.919 248 T HA 0.412 4.757 4.350 -0.009 0.000 0.282 248 T C 1.338 176.080 174.700 0.068 0.000 1.020 248 T CA 0.103 62.247 62.100 0.073 0.000 0.994 248 T CB 1.294 70.200 68.868 0.063 0.000 1.180 248 T HN -0.060 nan 8.240 nan 0.000 0.566 249 S N 0.176 115.918 115.700 0.071 0.000 2.393 249 S HA -0.186 4.278 4.470 -0.009 0.000 0.234 249 S C 1.695 176.344 174.600 0.081 0.000 1.064 249 S CA 2.927 61.171 58.200 0.074 0.000 1.088 249 S CB -1.327 61.907 63.200 0.057 0.000 0.939 249 S HN 0.946 nan 8.310 nan 0.000 0.448 250 T N 0.776 115.373 114.554 0.073 0.000 3.284 250 T HA 0.157 4.501 4.350 -0.009 0.000 0.252 250 T C 1.584 176.360 174.700 0.126 0.000 1.144 250 T CA 0.642 62.796 62.100 0.089 0.000 1.021 250 T CB -0.648 68.260 68.868 0.068 0.000 0.984 250 T HN 0.365 nan 8.240 nan 0.000 0.545 251 V N 1.203 121.177 119.914 0.100 0.000 2.250 251 V HA -0.307 3.808 4.120 -0.009 0.000 0.253 251 V C 2.010 178.284 176.094 0.299 0.000 1.065 251 V CA 2.244 64.603 62.300 0.097 0.000 1.039 251 V CB -1.014 30.765 31.823 -0.074 0.000 0.647 251 V HN 0.429 nan 8.190 nan 0.000 0.446 252 D N -0.020 120.520 120.400 0.234 0.000 2.333 252 D HA -0.007 4.628 4.640 -0.009 0.000 0.208 252 D C 2.223 178.610 176.300 0.146 0.000 0.984 252 D CA 1.222 55.319 54.000 0.161 0.000 0.873 252 D CB 0.060 40.925 40.800 0.109 0.000 0.935 252 D HN 0.748 nan 8.370 nan 0.000 0.521 253 T N -3.083 111.601 114.554 0.215 0.000 3.046 253 T HA 0.311 4.655 4.350 -0.009 0.000 0.242 253 T C 0.950 175.862 174.700 0.353 0.000 1.018 253 T CA 0.155 62.381 62.100 0.210 0.000 1.131 253 T CB -0.052 68.888 68.868 0.120 0.000 0.904 253 T HN 0.093 nan 8.240 nan 0.000 0.459 254 K N 1.024 121.585 120.400 0.269 0.000 2.443 254 K HA 0.763 5.077 4.320 -0.009 0.000 0.252 254 K C -1.011 175.438 176.600 -0.252 0.000 0.933 254 K CA -1.025 55.284 56.287 0.037 0.000 0.792 254 K CB 1.192 33.683 32.500 -0.015 0.000 1.185 254 K HN 0.249 nan 8.250 nan 0.000 0.425 255 L N 1.841 122.535 121.223 -0.881 0.000 2.410 255 L HA 0.323 4.657 4.340 -0.009 0.000 0.273 255 L C 1.011 177.702 176.870 -0.298 0.000 1.152 255 L CA 0.370 54.772 54.840 -0.731 0.000 0.855 255 L CB 1.320 42.798 42.059 -0.968 0.000 1.129 255 L HN 0.860 nan 8.230 nan 0.000 0.463 256 S N 5.685 121.299 115.700 -0.142 0.000 2.558 256 S HA 0.099 4.563 4.470 -0.009 0.000 0.287 256 S C -1.512 172.963 174.600 -0.208 0.000 1.321 256 S CA -0.535 57.602 58.200 -0.105 0.000 1.048 256 S CB 0.504 63.719 63.200 0.024 0.000 0.844 256 S HN 0.662 nan 8.310 nan 0.000 0.512 257 P HA -0.016 nan 4.420 nan 0.000 0.218 257 P C 0.992 177.859 177.300 -0.721 0.000 1.149 257 P CA 1.023 63.610 63.100 -0.855 0.000 0.817 257 P CB -0.067 30.590 31.700 -1.737 0.000 0.785 258 F N -0.309 119.390 119.950 -0.418 0.000 2.192 258 F HA -0.235 4.285 4.527 -0.010 0.000 0.301 258 F C 2.299 178.239 175.800 0.233 0.000 1.079 258 F CA 0.977 59.005 58.000 0.047 0.000 1.303 258 F CB -1.580 37.474 39.000 0.091 0.000 1.024 258 F HN 0.007 nan 8.300 nan 0.000 0.494 259 c N -0.859 117.967 118.600 0.377 0.000 2.432 259 c HA -0.135 4.429 4.570 -0.009 0.000 0.280 259 c C 2.378 176.783 174.090 0.524 0.000 1.353 259 c CA 0.731 57.405 56.329 0.574 0.000 1.766 259 c CB -0.898 41.789 42.510 0.294 0.000 1.924 259 c HN 0.379 nan 8.230 nan 0.000 0.509 260 D N 0.646 121.162 120.400 0.194 0.000 2.347 260 D HA 0.015 4.650 4.640 -0.009 0.000 0.213 260 D C 1.766 178.042 176.300 -0.040 0.000 0.985 260 D CA 0.517 54.570 54.000 0.088 0.000 0.879 260 D CB -0.198 40.589 40.800 -0.022 0.000 0.919 260 D HN 0.442 nan 8.370 nan 0.000 0.526 261 L N -0.689 120.421 121.223 -0.189 0.000 2.551 261 L HA 0.078 4.412 4.340 -0.009 0.000 0.228 261 L C 0.021 176.371 176.870 -0.867 0.000 1.153 261 L CA 0.245 54.716 54.840 -0.614 0.000 0.851 261 L CB -0.210 41.369 42.059 -0.801 0.000 0.959 261 L HN -0.098 nan 8.230 nan 0.000 0.451 262 F N -1.173 118.813 119.950 0.061 0.000 2.579 262 F HA 0.445 4.966 4.527 -0.010 0.000 0.324 262 F C 0.757 176.560 175.800 0.006 0.000 1.058 262 F CA -1.240 56.694 58.000 -0.109 0.000 0.944 262 F CB 1.263 39.934 39.000 -0.548 0.000 1.245 262 F HN -0.274 nan 8.300 nan 0.000 0.477 263 T N -3.522 111.117 114.554 0.141 0.000 2.912 263 T HA 0.220 4.564 4.350 -0.009 0.000 0.280 263 T C 0.860 175.739 174.700 0.299 0.000 0.989 263 T CA -0.208 62.017 62.100 0.207 0.000 0.995 263 T CB 1.050 70.009 68.868 0.151 0.000 1.077 263 T HN 0.731 nan 8.240 nan 0.000 0.531 264 H N 0.963 120.197 119.070 0.273 0.000 2.321 264 H HA -0.122 4.429 4.556 -0.009 0.000 0.295 264 H C 2.336 177.806 175.328 0.237 0.000 1.102 264 H CA 3.333 59.562 56.048 0.302 0.000 1.266 264 H CB -0.823 29.047 29.762 0.180 0.000 1.363 264 H HN 0.916 nan 8.280 nan 0.000 0.492 265 D N 0.030 120.490 120.400 0.101 0.000 2.144 265 D HA -0.128 4.506 4.640 -0.009 0.000 0.200 265 D C 2.136 178.422 176.300 -0.023 0.000 0.978 265 D CA 1.233 55.230 54.000 -0.005 0.000 0.833 265 D CB -0.515 40.314 40.800 0.048 0.000 0.961 265 D HN 0.746 nan 8.370 nan 0.000 0.470 266 E N -0.848 119.356 120.200 0.007 0.000 2.085 266 E HA -0.130 4.215 4.350 -0.009 0.000 0.194 266 E C 1.974 178.500 176.600 -0.124 0.000 0.994 266 E CA 1.123 57.495 56.400 -0.047 0.000 0.801 266 E CB -0.276 29.401 29.700 -0.038 0.000 0.743 266 E HN 0.836 nan 8.360 nan 0.000 0.453 267 W N 0.839 122.197 121.300 0.096 0.000 2.338 267 W HA -0.155 4.500 4.660 -0.008 0.000 0.304 267 W C 2.105 178.654 176.519 0.050 0.000 1.212 267 W CA 0.382 57.784 57.345 0.094 0.000 1.264 267 W CB -0.262 29.252 29.460 0.091 0.000 1.142 267 W HN 0.050 nan 8.180 nan 0.000 0.512 268 I N 0.497 121.121 120.570 0.090 0.000 2.151 268 I HA -0.397 3.768 4.170 -0.009 0.000 0.243 268 I C 2.250 178.391 176.117 0.039 0.000 1.080 268 I CA 1.361 62.665 61.300 0.008 0.000 1.339 268 I CB -0.687 37.244 38.000 -0.114 0.000 1.039 268 I HN 0.091 nan 8.210 nan 0.000 0.409 269 N N 0.197 118.841 118.700 -0.094 0.000 2.084 269 N HA -0.247 4.488 4.740 -0.009 0.000 0.190 269 N C 1.904 177.346 175.510 -0.113 0.000 1.030 269 N CA 1.511 54.382 53.050 -0.298 0.000 0.849 269 N CB -0.586 37.219 38.487 -1.137 0.000 1.012 269 N HN 0.340 nan 8.380 nan 0.000 0.423 270 Y N 2.051 122.299 120.300 -0.087 0.000 2.069 270 Y HA -0.315 4.229 4.550 -0.010 0.000 0.278 270 Y C 2.303 178.350 175.900 0.244 0.000 1.175 270 Y CA 2.262 60.487 58.100 0.209 0.000 1.134 270 Y CB -0.615 38.046 38.460 0.335 0.000 0.965 270 Y HN 0.098 nan 8.280 nan 0.000 0.498 271 D N -1.431 119.187 120.400 0.363 0.000 2.104 271 D HA -0.299 4.336 4.640 -0.009 0.000 0.194 271 D C 2.074 178.402 176.300 0.046 0.000 0.994 271 D CA 1.798 55.923 54.000 0.208 0.000 0.830 271 D CB -0.611 40.316 40.800 0.211 0.000 0.959 271 D HN 0.491 nan 8.370 nan 0.000 0.452 272 Y N 0.289 120.546 120.300 -0.071 0.000 2.181 272 Y HA -0.114 4.430 4.550 -0.010 0.000 0.288 272 Y C 2.055 177.798 175.900 -0.261 0.000 1.146 272 Y CA 1.320 59.311 58.100 -0.182 0.000 1.164 272 Y CB -0.650 37.680 38.460 -0.216 0.000 0.982 272 Y HN 0.108 nan 8.280 nan 0.000 0.515 273 L N 0.525 121.671 121.223 -0.128 0.000 1.978 273 L HA -0.347 3.987 4.340 -0.009 0.000 0.218 273 L C 2.220 178.979 176.870 -0.185 0.000 1.075 273 L CA 2.274 57.061 54.840 -0.088 0.000 0.767 273 L CB -0.940 41.254 42.059 0.225 0.000 0.890 273 L HN 0.250 nan 8.230 nan 0.000 0.434 274 Q N -0.425 119.246 119.800 -0.215 0.000 2.096 274 Q HA -0.167 4.168 4.340 -0.009 0.000 0.204 274 Q C 2.348 178.247 176.000 -0.167 0.000 0.982 274 Q CA 1.882 57.562 55.803 -0.205 0.000 0.850 274 Q CB -0.863 27.732 28.738 -0.239 0.000 0.901 274 Q HN 0.635 nan 8.270 nan 0.000 0.422 275 S N 1.191 116.754 115.700 -0.229 0.000 2.370 275 S HA -0.102 4.362 4.470 -0.009 0.000 0.226 275 S C 2.133 176.673 174.600 -0.100 0.000 1.033 275 S CA 0.924 59.015 58.200 -0.181 0.000 1.011 275 S CB -0.299 62.724 63.200 -0.295 0.000 0.852 275 S HN 0.263 nan 8.310 nan 0.000 0.457 276 L N 1.310 122.356 121.223 -0.295 0.000 1.994 276 L HA -0.159 4.176 4.340 -0.009 0.000 0.208 276 L C 2.537 179.451 176.870 0.074 0.000 1.071 276 L CA 1.314 56.084 54.840 -0.116 0.000 0.745 276 L CB -0.530 41.409 42.059 -0.201 0.000 0.892 276 L HN 0.235 nan 8.230 nan 0.000 0.431 277 K N -0.047 120.368 120.400 0.025 0.000 2.034 277 K HA -0.231 4.083 4.320 -0.009 0.000 0.214 277 K C 2.195 178.858 176.600 0.105 0.000 1.051 277 K CA 1.453 57.780 56.287 0.068 0.000 0.931 277 K CB -0.210 32.309 32.500 0.032 0.000 0.715 277 K HN 0.172 nan 8.250 nan 0.000 0.446 278 K N 0.395 120.858 120.400 0.104 0.000 2.001 278 K HA -0.149 4.165 4.320 -0.009 0.000 0.208 278 K C 2.105 178.765 176.600 0.100 0.000 1.048 278 K CA 1.297 57.686 56.287 0.170 0.000 0.932 278 K CB -0.880 31.744 32.500 0.207 0.000 0.715 278 K HN 0.240 nan 8.250 nan 0.000 0.437 279 Y N 0.395 120.628 120.300 -0.111 0.000 2.128 279 Y HA -0.287 4.257 4.550 -0.009 0.000 0.284 279 Y C 1.925 177.454 175.900 -0.618 0.000 1.154 279 Y CA 1.760 59.547 58.100 -0.521 0.000 1.149 279 Y CB -0.241 37.807 38.460 -0.686 0.000 0.976 279 Y HN 0.050 nan 8.280 nan 0.000 0.505 280 Y N -1.074 119.188 120.300 -0.063 0.000 2.517 280 Y HA 0.139 4.684 4.550 -0.009 0.000 0.281 280 Y C 2.383 178.183 175.900 -0.166 0.000 1.125 280 Y CA 0.662 58.683 58.100 -0.131 0.000 1.283 280 Y CB -0.619 37.822 38.460 -0.032 0.000 1.042 280 Y HN 0.139 nan 8.280 nan 0.000 0.547 281 G N -1.337 107.445 108.800 -0.030 0.000 2.395 281 G HA2 -0.110 3.844 3.960 -0.009 0.000 0.214 281 G HA3 -0.110 3.844 3.960 -0.009 0.000 0.214 281 G C 1.281 175.954 174.900 -0.378 0.000 1.177 281 G CA 0.847 45.852 45.100 -0.159 0.000 0.794 281 G HN 0.409 nan 8.290 nan 0.000 0.532 282 H N -0.759 118.305 119.070 -0.010 0.000 3.643 282 H HA 0.191 4.741 4.556 -0.009 0.000 0.256 282 H C 1.660 176.818 175.328 -0.282 0.000 1.107 282 H CA 0.224 56.262 56.048 -0.016 0.000 1.175 282 H CB 0.712 30.515 29.762 0.069 0.000 1.519 282 H HN 0.347 nan 8.280 nan 0.000 0.565 283 G N 0.220 108.717 108.800 -0.505 0.000 2.509 283 G HA2 0.327 4.282 3.960 -0.009 0.000 0.269 283 G HA3 0.327 4.282 3.960 -0.009 0.000 0.269 283 G C 1.236 175.251 174.900 -1.475 0.000 1.416 283 G CA 0.272 44.581 45.100 -1.317 0.000 1.052 283 G HN 0.226 nan 8.290 nan 0.000 0.542 284 A N -0.922 120.565 122.820 -2.222 0.000 1.978 284 A HA 0.046 4.360 4.320 -0.009 0.000 0.220 284 A C 2.512 179.455 177.584 -1.069 0.000 1.170 284 A CA 2.305 53.569 52.037 -1.289 0.000 0.636 284 A CB -1.057 17.447 19.000 -0.828 0.000 0.810 284 A HN 1.094 nan 8.150 nan 0.000 0.448 285 G N -0.769 106.962 108.800 -1.782 0.000 2.498 285 G HA2 -0.165 3.789 3.960 -0.009 0.000 0.219 285 G HA3 -0.165 3.789 3.960 -0.009 0.000 0.219 285 G C 0.734 175.482 174.900 -0.253 0.000 1.119 285 G CA 0.626 45.210 45.100 -0.861 0.000 0.766 285 G HN 0.539 nan 8.290 nan 0.000 0.552 286 N N 0.054 118.532 118.700 -0.371 0.000 2.400 286 N HA 0.235 4.969 4.740 -0.009 0.000 0.288 286 N C -1.747 173.687 175.510 -0.126 0.000 1.024 286 N CA -1.951 51.017 53.050 -0.138 0.000 0.894 286 N CB 2.756 41.188 38.487 -0.092 0.000 1.173 286 N HN -0.185 nan 8.380 nan 0.000 0.487 287 P HA -0.035 nan 4.420 nan 0.000 0.222 287 P C 0.891 178.173 177.300 -0.031 0.000 1.147 287 P CA 0.989 64.061 63.100 -0.046 0.000 0.790 287 P CB 0.576 32.263 31.700 -0.020 0.000 0.780 288 L N -2.053 119.163 121.223 -0.011 0.000 2.906 288 L HA 0.321 4.655 4.340 -0.009 0.000 0.255 288 L C 2.225 178.960 176.870 -0.225 0.000 1.166 288 L CA 0.030 54.842 54.840 -0.047 0.000 0.977 288 L CB -0.142 41.932 42.059 0.025 0.000 1.313 288 L HN -0.055 nan 8.230 nan 0.000 0.549 289 G N 1.567 110.246 108.800 -0.202 0.000 2.464 289 G HA2 -0.130 3.824 3.960 -0.009 0.000 0.214 289 G HA3 -0.130 3.824 3.960 -0.009 0.000 0.214 289 G C -0.864 173.913 174.900 -0.206 0.000 1.218 289 G CA 0.668 45.587 45.100 -0.301 0.000 0.794 289 G HN 0.225 nan 8.290 nan 0.000 0.542 290 P HA 0.016 nan 4.420 nan 0.000 0.222 290 P C 1.731 179.167 177.300 0.225 0.000 1.147 290 P CA 1.157 64.276 63.100 0.032 0.000 0.790 290 P CB -0.096 31.546 31.700 -0.096 0.000 0.780 291 T N -0.487 114.179 114.554 0.186 0.000 2.962 291 T HA -0.101 4.243 4.350 -0.009 0.000 0.270 291 T C 1.646 176.449 174.700 0.171 0.000 1.088 291 T CA 0.998 63.233 62.100 0.225 0.000 1.127 291 T CB -0.436 68.530 68.868 0.163 0.000 0.883 291 T HN 0.136 nan 8.240 nan 0.000 0.493 292 Q N 0.308 120.102 119.800 -0.010 0.000 2.291 292 Q HA 0.078 4.413 4.340 -0.009 0.000 0.205 292 Q C 2.321 178.367 176.000 0.077 0.000 0.970 292 Q CA 0.898 56.694 55.803 -0.010 0.000 0.876 292 Q CB -0.524 28.042 28.738 -0.287 0.000 0.935 292 Q HN 0.556 nan 8.270 nan 0.000 0.455 293 G N 0.450 109.312 108.800 0.103 0.000 3.042 293 G HA2 0.068 4.022 3.960 -0.009 0.000 0.212 293 G HA3 0.068 4.022 3.960 -0.009 0.000 0.212 293 G C 1.339 176.324 174.900 0.142 0.000 1.166 293 G CA 0.537 45.717 45.100 0.133 0.000 0.767 293 G HN 0.312 nan 8.290 nan 0.000 0.546 294 V N -0.077 119.895 119.914 0.097 0.000 2.719 294 V HA 0.147 4.261 4.120 -0.009 0.000 0.252 294 V C 2.372 178.435 176.094 -0.053 0.000 1.065 294 V CA 2.069 64.383 62.300 0.023 0.000 1.086 294 V CB -0.388 31.389 31.823 -0.076 0.000 0.700 294 V HN 0.170 nan 8.190 nan 0.000 0.467 295 G N -0.887 107.859 108.800 -0.089 0.000 2.421 295 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.216 295 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.216 295 G C 1.508 176.380 174.900 -0.047 0.000 1.171 295 G CA 1.291 46.307 45.100 -0.140 0.000 0.775 295 G HN 0.631 nan 8.290 nan 0.000 0.543 296 Y N 1.863 122.125 120.300 -0.064 0.000 2.242 296 Y HA 0.139 4.683 4.550 -0.010 0.000 0.291 296 Y C 2.925 178.820 175.900 -0.008 0.000 1.137 296 Y CA 1.011 59.098 58.100 -0.021 0.000 1.181 296 Y CB -0.218 38.250 38.460 0.014 0.000 0.989 296 Y HN 0.248 nan 8.280 nan 0.000 0.527 297 A N 0.292 123.172 122.820 0.100 0.000 1.933 297 A HA -0.208 4.107 4.320 -0.009 0.000 0.218 297 A C 1.986 179.525 177.584 -0.076 0.000 1.175 297 A CA 1.887 53.944 52.037 0.032 0.000 0.628 297 A CB -0.621 18.423 19.000 0.073 0.000 0.814 297 A HN 0.564 nan 8.150 nan 0.000 0.444 298 N N -0.237 118.397 118.700 -0.110 0.000 2.409 298 N HA -0.076 4.659 4.740 -0.009 0.000 0.179 298 N C 1.495 176.890 175.510 -0.191 0.000 1.032 298 N CA 1.108 54.070 53.050 -0.146 0.000 0.898 298 N CB -0.196 38.195 38.487 -0.161 0.000 0.971 298 N HN 0.671 nan 8.380 nan 0.000 0.441 299 E N 0.647 120.706 120.200 -0.234 0.000 2.072 299 E HA -0.093 4.251 4.350 -0.009 0.000 0.190 299 E C 1.858 178.379 176.600 -0.132 0.000 0.982 299 E CA 0.358 56.646 56.400 -0.187 0.000 0.803 299 E CB -0.043 29.536 29.700 -0.202 0.000 0.755 299 E HN 0.092 nan 8.360 nan 0.000 0.453 300 L N 1.264 122.318 121.223 -0.281 0.000 2.079 300 L HA -0.160 4.174 4.340 -0.009 0.000 0.210 300 L C 1.982 178.770 176.870 -0.136 0.000 1.081 300 L CA 1.458 56.178 54.840 -0.201 0.000 0.752 300 L CB -0.170 41.812 42.059 -0.129 0.000 0.896 300 L HN 0.094 nan 8.230 nan 0.000 0.433 301 I N -0.555 119.944 120.570 -0.119 0.000 2.202 301 I HA -0.293 3.872 4.170 -0.009 0.000 0.242 301 I C 2.644 178.686 176.117 -0.126 0.000 1.091 301 I CA 1.166 62.398 61.300 -0.112 0.000 1.368 301 I CB -0.642 37.300 38.000 -0.098 0.000 1.058 301 I HN 0.371 nan 8.210 nan 0.000 0.410 302 A N 0.940 123.699 122.820 -0.101 0.000 1.896 302 A HA -0.306 4.009 4.320 -0.009 0.000 0.220 302 A C 2.374 179.905 177.584 -0.088 0.000 1.206 302 A CA 2.182 54.184 52.037 -0.058 0.000 0.647 302 A CB -0.773 18.247 19.000 0.034 0.000 0.828 302 A HN 0.355 nan 8.150 nan 0.000 0.455 303 R N -0.877 119.547 120.500 -0.126 0.000 2.092 303 R HA 0.037 4.372 4.340 -0.009 0.000 0.231 303 R C 2.078 178.115 176.300 -0.439 0.000 1.119 303 R CA 1.353 57.327 56.100 -0.211 0.000 0.970 303 R CB -0.399 29.740 30.300 -0.270 0.000 0.864 303 R HN 0.539 nan 8.270 nan 0.000 0.440 304 L N 0.011 120.915 121.223 -0.531 0.000 2.217 304 L HA -0.068 4.266 4.340 -0.009 0.000 0.211 304 L C 1.962 178.434 176.870 -0.664 0.000 1.107 304 L CA 1.336 55.749 54.840 -0.712 0.000 0.783 304 L CB -0.312 41.477 42.059 -0.450 0.000 0.919 304 L HN 0.346 nan 8.230 nan 0.000 0.442 305 T N -5.607 108.666 114.554 -0.467 0.000 3.069 305 T HA 0.049 4.393 4.350 -0.009 0.000 0.252 305 T C 0.592 175.173 174.700 -0.197 0.000 1.053 305 T CA -0.371 61.560 62.100 -0.282 0.000 0.964 305 T CB -0.137 68.670 68.868 -0.102 0.000 1.005 305 T HN 0.296 nan 8.240 nan 0.000 0.532 306 H N 0.705 119.768 119.070 -0.013 0.000 2.655 306 H HA -0.122 4.429 4.556 -0.010 0.000 0.313 306 H C -0.315 175.023 175.328 0.016 0.000 1.141 306 H CA 0.845 56.902 56.048 0.015 0.000 1.138 306 H CB -2.299 27.477 29.762 0.023 0.000 1.446 306 H HN 0.473 nan 8.280 nan 0.000 0.415 307 S N -0.120 115.613 115.700 0.054 0.000 2.671 307 S HA 0.526 4.990 4.470 -0.009 0.000 0.299 307 S C -2.233 172.352 174.600 -0.025 0.000 1.116 307 S CA -1.312 56.910 58.200 0.037 0.000 0.912 307 S CB 2.694 65.923 63.200 0.049 0.000 1.130 307 S HN -0.043 nan 8.310 nan 0.000 0.501 308 P HA 0.097 nan 4.420 nan 0.000 0.267 308 P C -0.876 176.097 177.300 -0.546 0.000 1.200 308 P CA -0.241 62.716 63.100 -0.238 0.000 0.772 308 P CB 0.200 31.774 31.700 -0.210 0.000 0.855 309 V N 3.561 123.183 119.914 -0.487 0.000 2.585 309 V HA -0.011 4.103 4.120 -0.009 0.000 0.296 309 V C 0.380 176.084 176.094 -0.650 0.000 1.035 309 V CA 0.472 62.449 62.300 -0.539 0.000 1.084 309 V CB -0.858 30.607 31.823 -0.598 0.000 0.953 309 V HN 0.526 nan 8.190 nan 0.000 0.483 310 H N 2.799 121.781 119.070 -0.147 0.000 2.718 310 H HA 0.652 5.202 4.556 -0.010 0.000 0.295 310 H C -0.639 174.603 175.328 -0.144 0.000 1.051 310 H CA -0.441 55.539 56.048 -0.113 0.000 1.260 310 H CB 0.995 30.708 29.762 -0.082 0.000 1.403 310 H HN 0.827 nan 8.280 nan 0.000 0.488 311 D N 1.540 121.899 120.400 -0.069 0.000 2.878 311 D HA 0.128 4.763 4.640 -0.009 0.000 0.211 311 D C -0.893 175.342 176.300 -0.108 0.000 1.271 311 D CA -0.519 53.391 54.000 -0.150 0.000 0.845 311 D CB 1.427 42.066 40.800 -0.269 0.000 1.679 311 D HN 0.418 nan 8.370 nan 0.000 0.536 312 D N 2.620 122.954 120.400 -0.111 0.000 2.623 312 D HA 0.087 4.722 4.640 -0.009 0.000 0.252 312 D C 1.090 177.215 176.300 -0.292 0.000 1.294 312 D CA 0.202 54.171 54.000 -0.052 0.000 0.824 312 D CB 1.124 41.938 40.800 0.022 0.000 1.070 312 D HN 0.538 nan 8.370 nan 0.000 0.487 313 T N -1.497 112.691 114.554 -0.610 0.000 3.523 313 T HA -0.037 4.307 4.350 -0.009 0.000 0.216 313 T C 1.864 175.741 174.700 -1.372 0.000 0.922 313 T CA 0.910 62.077 62.100 -1.556 0.000 1.558 313 T CB -0.166 67.867 68.868 -1.392 0.000 1.424 313 T HN -0.039 nan 8.240 nan 0.000 0.452 314 S N 1.125 116.240 115.700 -0.975 0.000 2.524 314 S HA 0.277 4.742 4.470 -0.009 0.000 0.215 314 S C 1.010 175.451 174.600 -0.265 0.000 0.986 314 S CA -0.006 57.877 58.200 -0.528 0.000 0.911 314 S CB -0.583 62.416 63.200 -0.336 0.000 0.805 314 S HN 0.858 nan 8.310 nan 0.000 0.501 315 S N 2.479 117.988 115.700 -0.318 0.000 2.580 315 S HA 0.352 4.816 4.470 -0.009 0.000 0.274 315 S C -0.231 174.210 174.600 -0.265 0.000 1.329 315 S CA -0.733 57.290 58.200 -0.295 0.000 1.036 315 S CB 0.452 63.397 63.200 -0.426 0.000 0.919 315 S HN 0.353 nan 8.310 nan 0.000 0.515 316 N N 1.179 119.768 118.700 -0.186 0.000 2.408 316 N HA 0.107 4.842 4.740 -0.009 0.000 0.257 316 N C 0.843 176.247 175.510 -0.175 0.000 1.064 316 N CA -0.228 52.761 53.050 -0.103 0.000 0.952 316 N CB 0.196 38.671 38.487 -0.020 0.000 1.093 316 N HN 0.732 nan 8.380 nan 0.000 0.490 317 H N 2.331 121.354 119.070 -0.078 0.000 2.395 317 H HA -0.058 4.493 4.556 -0.009 0.000 0.299 317 H C 0.931 176.225 175.328 -0.057 0.000 1.070 317 H CA 1.478 57.475 56.048 -0.086 0.000 1.356 317 H CB 0.294 30.014 29.762 -0.069 0.000 1.401 317 H HN 0.552 nan 8.280 nan 0.000 0.524 318 T N 1.821 116.426 114.554 0.085 0.000 2.622 318 T HA -0.143 4.202 4.350 -0.009 0.000 0.266 318 T C 2.218 176.940 174.700 0.036 0.000 1.047 318 T CA 0.898 63.030 62.100 0.053 0.000 1.159 318 T CB -0.441 68.458 68.868 0.052 0.000 0.863 318 T HN 0.027 nan 8.240 nan 0.000 0.422 319 L N 1.343 122.583 121.223 0.028 0.000 2.042 319 L HA -0.100 4.234 4.340 -0.009 0.000 0.210 319 L C 1.923 178.815 176.870 0.036 0.000 1.076 319 L CA 1.838 56.709 54.840 0.051 0.000 0.749 319 L CB -0.877 41.214 42.059 0.053 0.000 0.893 319 L HN 0.191 nan 8.230 nan 0.000 0.432 320 D N -2.127 118.211 120.400 -0.103 0.000 2.305 320 D HA -0.004 4.630 4.640 -0.009 0.000 0.206 320 D C 1.967 178.183 176.300 -0.139 0.000 0.974 320 D CA 0.958 54.800 54.000 -0.262 0.000 0.871 320 D CB 0.088 40.513 40.800 -0.624 0.000 0.947 320 D HN 0.354 nan 8.370 nan 0.000 0.516 321 S N -0.923 114.742 115.700 -0.059 0.000 2.660 321 S HA 0.154 4.618 4.470 -0.009 0.000 0.227 321 S C 0.569 175.182 174.600 0.021 0.000 0.948 321 S CA -0.555 57.633 58.200 -0.020 0.000 0.948 321 S CB -0.074 63.129 63.200 0.006 0.000 0.779 321 S HN -0.004 nan 8.310 nan 0.000 0.487 322 S N 1.210 116.938 115.700 0.046 0.000 2.647 322 S HA 0.566 5.030 4.470 -0.009 0.000 0.300 322 S C -2.479 172.151 174.600 0.050 0.000 1.129 322 S CA -1.397 56.832 58.200 0.048 0.000 1.029 322 S CB 1.713 64.944 63.200 0.050 0.000 1.007 322 S HN -0.023 nan 8.310 nan 0.000 0.484 323 P HA -0.051 nan 4.420 nan 0.000 0.216 323 P C 1.522 178.771 177.300 -0.085 0.000 1.150 323 P CA 1.619 64.699 63.100 -0.032 0.000 0.837 323 P CB 0.024 31.709 31.700 -0.026 0.000 0.786 324 A N -0.443 122.367 122.820 -0.017 0.000 1.917 324 A HA -0.197 4.118 4.320 -0.009 0.000 0.219 324 A C 2.059 179.688 177.584 0.075 0.000 1.182 324 A CA 2.767 54.819 52.037 0.025 0.000 0.633 324 A CB -1.740 17.298 19.000 0.063 0.000 0.819 324 A HN 0.373 nan 8.150 nan 0.000 0.448 325 T N -6.027 108.585 114.554 0.096 0.000 2.985 325 T HA 0.397 4.742 4.350 -0.009 0.000 0.254 325 T C 0.088 174.928 174.700 0.233 0.000 1.021 325 T CA 0.132 62.385 62.100 0.254 0.000 0.957 325 T CB 0.069 69.065 68.868 0.214 0.000 1.047 325 T HN 0.258 nan 8.240 nan 0.000 0.511 326 F N 3.509 123.364 119.950 -0.158 0.000 2.971 326 F HA 0.415 4.936 4.527 -0.009 0.000 0.373 326 F C -2.935 172.692 175.800 -0.288 0.000 1.288 326 F CA -2.388 55.478 58.000 -0.223 0.000 1.204 326 F CB 1.569 40.508 39.000 -0.102 0.000 1.852 326 F HN -0.144 nan 8.300 nan 0.000 0.624 327 P HA 0.223 nan 4.420 nan 0.000 0.279 327 P C 0.277 177.405 177.300 -0.286 0.000 1.239 327 P CA -0.130 62.717 63.100 -0.422 0.000 0.789 327 P CB 1.894 33.296 31.700 -0.496 0.000 0.933 328 L N 1.591 122.767 121.223 -0.078 0.000 2.607 328 L HA 0.226 4.560 4.340 -0.009 0.000 0.228 328 L C 1.056 178.072 176.870 0.244 0.000 1.123 328 L CA 0.445 55.318 54.840 0.055 0.000 0.890 328 L CB -0.348 41.771 42.059 0.101 0.000 1.103 328 L HN 0.341 nan 8.230 nan 0.000 0.468 329 N N -1.129 117.667 118.700 0.159 0.000 2.240 329 N HA 0.149 4.884 4.740 -0.009 0.000 0.240 329 N C 0.059 175.603 175.510 0.057 0.000 1.277 329 N CA 0.009 53.144 53.050 0.141 0.000 0.873 329 N CB 0.953 39.448 38.487 0.014 0.000 1.222 329 N HN 0.012 nan 8.380 nan 0.000 0.507 330 S N -0.516 115.177 115.700 -0.013 0.000 2.633 330 S HA 0.207 4.671 4.470 -0.009 0.000 0.257 330 S C 1.324 175.825 174.600 -0.165 0.000 1.265 330 S CA 0.215 58.264 58.200 -0.251 0.000 0.980 330 S CB 1.040 63.827 63.200 -0.688 0.000 1.017 330 S HN 0.112 nan 8.310 nan 0.000 0.577 331 T N -0.005 114.386 114.554 -0.272 0.000 2.954 331 T HA 0.342 4.687 4.350 -0.009 0.000 0.252 331 T C -0.167 174.324 174.700 -0.349 0.000 0.983 331 T CA 0.107 62.124 62.100 -0.138 0.000 0.941 331 T CB -0.016 68.816 68.868 -0.061 0.000 1.141 331 T HN 0.284 nan 8.240 nan 0.000 0.500 332 L N 1.084 122.043 121.223 -0.440 0.000 2.381 332 L HA 0.666 5.000 4.340 -0.009 0.000 0.268 332 L C -1.579 174.994 176.870 -0.496 0.000 0.997 332 L CA -1.172 53.462 54.840 -0.342 0.000 0.818 332 L CB 1.881 43.900 42.059 -0.066 0.000 1.310 332 L HN 0.073 nan 8.230 nan 0.000 0.416 333 Y N 0.820 121.009 120.300 -0.186 0.000 2.504 333 Y HA 0.741 5.285 4.550 -0.010 0.000 0.344 333 Y C -0.271 175.497 175.900 -0.219 0.000 1.023 333 Y CA -0.794 57.218 58.100 -0.146 0.000 1.020 333 Y CB 2.467 40.833 38.460 -0.156 0.000 1.282 333 Y HN 0.593 nan 8.280 nan 0.000 0.454 334 A N 2.563 125.328 122.820 -0.092 0.000 2.374 334 A HA 0.762 5.076 4.320 -0.009 0.000 0.305 334 A C -1.653 175.781 177.584 -0.249 0.000 1.053 334 A CA -0.661 51.162 52.037 -0.356 0.000 0.726 334 A CB 1.088 19.771 19.000 -0.528 0.000 1.229 334 A HN 0.633 nan 8.150 nan 0.000 0.431 335 D N 0.791 120.940 120.400 -0.418 0.000 2.619 335 D HA 0.675 5.309 4.640 -0.009 0.000 0.241 335 D C -1.494 174.426 176.300 -0.635 0.000 1.087 335 D CA 0.271 54.115 54.000 -0.260 0.000 0.851 335 D CB 1.799 42.603 40.800 0.007 0.000 1.474 335 D HN 0.305 nan 8.370 nan 0.000 0.478 336 F N 0.527 120.378 119.950 -0.165 0.000 2.547 336 F HA 0.485 5.006 4.527 -0.010 0.000 0.316 336 F C 0.567 176.282 175.800 -0.142 0.000 1.121 336 F CA -0.427 57.468 58.000 -0.175 0.000 0.911 336 F CB 2.261 41.151 39.000 -0.182 0.000 1.179 336 F HN 0.149 nan 8.300 nan 0.000 0.443 337 S N 0.789 116.473 115.700 -0.026 0.000 2.800 337 S HA 0.500 4.964 4.470 -0.009 0.000 0.293 337 S C -1.541 172.967 174.600 -0.154 0.000 1.209 337 S CA -0.684 57.463 58.200 -0.088 0.000 0.884 337 S CB 1.005 64.159 63.200 -0.076 0.000 1.244 337 S HN 0.623 nan 8.310 nan 0.000 0.540 338 H N 1.198 120.303 119.070 0.058 0.000 2.544 338 H HA 0.232 4.783 4.556 -0.009 0.000 0.342 338 H C 0.438 175.742 175.328 -0.040 0.000 1.185 338 H CA 0.034 56.116 56.048 0.057 0.000 1.264 338 H CB 0.904 30.730 29.762 0.107 0.000 1.607 338 H HN 0.804 nan 8.280 nan 0.000 0.550 339 D N 0.886 121.335 120.400 0.081 0.000 2.126 339 D HA -0.242 4.393 4.640 -0.009 0.000 0.190 339 D C 1.021 177.301 176.300 -0.034 0.000 1.001 339 D CA 1.415 55.412 54.000 -0.004 0.000 0.841 339 D CB -0.341 40.444 40.800 -0.024 0.000 0.949 339 D HN 0.360 nan 8.370 nan 0.000 0.446 340 N N 0.668 119.311 118.700 -0.094 0.000 2.120 340 N HA -0.062 4.672 4.740 -0.009 0.000 0.188 340 N C 2.094 177.478 175.510 -0.210 0.000 1.024 340 N CA 1.741 54.569 53.050 -0.370 0.000 0.852 340 N CB -0.897 37.141 38.487 -0.749 0.000 1.003 340 N HN 0.520 nan 8.380 nan 0.000 0.424 341 G N 0.495 109.256 108.800 -0.065 0.000 2.448 341 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.218 341 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.218 341 G C 1.628 176.511 174.900 -0.028 0.000 1.135 341 G CA 0.131 45.223 45.100 -0.012 0.000 0.784 341 G HN 0.259 nan 8.290 nan 0.000 0.543 342 I N 0.571 121.121 120.570 -0.033 0.000 2.406 342 I HA -0.030 4.135 4.170 -0.009 0.000 0.249 342 I C 2.411 178.559 176.117 0.051 0.000 1.122 342 I CA 0.105 61.381 61.300 -0.041 0.000 1.431 342 I CB -0.006 37.958 38.000 -0.059 0.000 1.087 342 I HN 0.043 nan 8.210 nan 0.000 0.424 343 I N 0.592 121.217 120.570 0.093 0.000 2.099 343 I HA -0.291 3.874 4.170 -0.009 0.000 0.239 343 I C 2.663 178.946 176.117 0.277 0.000 1.066 343 I CA 1.644 63.080 61.300 0.226 0.000 1.324 343 I CB -1.212 36.923 38.000 0.225 0.000 1.037 343 I HN 0.174 nan 8.210 nan 0.000 0.401 344 S N 0.965 116.766 115.700 0.169 0.000 2.374 344 S HA -0.178 4.287 4.470 -0.009 0.000 0.227 344 S C 2.069 176.771 174.600 0.169 0.000 1.037 344 S CA 1.397 59.680 58.200 0.138 0.000 1.024 344 S CB -0.390 62.845 63.200 0.058 0.000 0.861 344 S HN 0.355 nan 8.310 nan 0.000 0.456 345 I N 1.308 121.951 120.570 0.122 0.000 2.179 345 I HA -0.186 3.978 4.170 -0.009 0.000 0.242 345 I C 2.147 178.367 176.117 0.171 0.000 1.088 345 I CA 1.048 62.423 61.300 0.126 0.000 1.357 345 I CB -0.494 37.502 38.000 -0.006 0.000 1.051 345 I HN 0.234 nan 8.210 nan 0.000 0.409 346 L N -0.134 121.187 121.223 0.164 0.000 1.997 346 L HA -0.273 4.062 4.340 -0.009 0.000 0.216 346 L C 2.631 179.569 176.870 0.113 0.000 1.074 346 L CA 1.810 56.746 54.840 0.160 0.000 0.763 346 L CB -0.808 41.370 42.059 0.198 0.000 0.890 346 L HN 0.143 nan 8.230 nan 0.000 0.434 347 F N -0.098 119.936 119.950 0.140 0.000 2.134 347 F HA -0.168 4.354 4.527 -0.009 0.000 0.299 347 F C 2.613 178.418 175.800 0.009 0.000 1.097 347 F CA 1.192 59.221 58.000 0.048 0.000 1.264 347 F CB -0.630 38.316 39.000 -0.089 0.000 1.001 347 F HN 0.012 nan 8.300 nan 0.000 0.479 348 A N -0.275 122.683 122.820 0.231 0.000 2.070 348 A HA -0.075 4.239 4.320 -0.009 0.000 0.220 348 A C 1.985 179.676 177.584 0.179 0.000 1.159 348 A CA 1.084 53.254 52.037 0.222 0.000 0.656 348 A CB -0.940 18.226 19.000 0.277 0.000 0.800 348 A HN 0.437 nan 8.150 nan 0.000 0.453 349 L N -1.511 119.807 121.223 0.158 0.000 2.591 349 L HA 0.202 4.536 4.340 -0.009 0.000 0.228 349 L C 1.740 178.686 176.870 0.127 0.000 1.133 349 L CA 0.530 55.460 54.840 0.151 0.000 0.880 349 L CB -0.096 42.096 42.059 0.223 0.000 1.033 349 L HN 0.547 nan 8.230 nan 0.000 0.450 350 G N 0.055 108.900 108.800 0.074 0.000 2.179 350 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.260 350 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.260 350 G C 0.886 175.772 174.900 -0.023 0.000 0.977 350 G CA 0.394 45.514 45.100 0.033 0.000 0.641 350 G HN 0.315 nan 8.290 nan 0.000 0.533 351 L N -1.444 119.738 121.223 -0.070 0.000 2.349 351 L HA -0.002 4.333 4.340 -0.009 0.000 0.220 351 L C 1.654 178.101 176.870 -0.704 0.000 1.130 351 L CA 1.153 55.813 54.840 -0.300 0.000 0.791 351 L CB -0.226 41.621 42.059 -0.353 0.000 0.918 351 L HN 0.390 nan 8.230 nan 0.000 0.444 352 Y N -1.816 118.296 120.300 -0.313 0.000 2.699 352 Y HA 0.191 4.735 4.550 -0.011 0.000 0.282 352 Y C 1.010 176.737 175.900 -0.289 0.000 1.058 352 Y CA -0.465 57.423 58.100 -0.352 0.000 1.194 352 Y CB -0.207 37.837 38.460 -0.692 0.000 1.193 352 Y HN -0.010 nan 8.280 nan 0.000 0.562 353 N N 0.060 118.467 118.700 -0.488 0.000 2.362 353 N HA 0.081 4.815 4.740 -0.009 0.000 0.204 353 N C 1.509 176.684 175.510 -0.557 0.000 1.166 353 N CA 0.453 53.214 53.050 -0.482 0.000 0.831 353 N CB 0.419 38.664 38.487 -0.403 0.000 1.008 353 N HN 0.473 nan 8.380 nan 0.000 0.472 354 G N -1.530 106.999 108.800 -0.452 0.000 3.519 354 G HA2 0.048 4.003 3.960 -0.009 0.000 0.269 354 G HA3 0.048 4.003 3.960 -0.009 0.000 0.269 354 G C 0.027 174.948 174.900 0.036 0.000 1.028 354 G CA -0.138 44.932 45.100 -0.051 0.000 0.809 354 G HN 0.078 nan 8.290 nan 0.000 0.521 355 T N 1.282 115.865 114.554 0.047 0.000 2.767 355 T HA 0.387 4.732 4.350 -0.009 0.000 0.288 355 T C -0.073 174.660 174.700 0.055 0.000 0.963 355 T CA -0.204 61.953 62.100 0.095 0.000 1.019 355 T CB 1.739 70.718 68.868 0.185 0.000 0.923 355 T HN 0.030 nan 8.240 nan 0.000 0.468 356 K N 4.158 124.567 120.400 0.014 0.000 2.276 356 K HA 0.337 4.652 4.320 -0.009 0.000 0.283 356 K C -2.349 174.197 176.600 -0.090 0.000 1.044 356 K CA -1.825 54.459 56.287 -0.006 0.000 0.944 356 K CB 0.472 32.974 32.500 0.004 0.000 1.012 356 K HN 0.275 nan 8.250 nan 0.000 0.472 357 P HA -0.135 nan 4.420 nan 0.000 0.261 357 P C -0.731 176.437 177.300 -0.219 0.000 1.165 357 P CA 0.442 63.462 63.100 -0.134 0.000 0.759 357 P CB 0.310 32.089 31.700 0.131 0.000 0.772 358 L N 1.717 122.624 121.223 -0.527 0.000 2.426 358 L HA 0.145 4.480 4.340 -0.009 0.000 0.271 358 L C 1.185 178.100 176.870 0.075 0.000 1.169 358 L CA -0.341 54.364 54.840 -0.224 0.000 0.836 358 L CB 0.336 42.173 42.059 -0.369 0.000 1.112 358 L HN 0.403 nan 8.230 nan 0.000 0.465 359 S N 0.634 116.413 115.700 0.131 0.000 2.549 359 S HA -0.001 4.463 4.470 -0.009 0.000 0.286 359 S C 1.264 175.975 174.600 0.185 0.000 1.314 359 S CA -0.129 58.155 58.200 0.141 0.000 1.062 359 S CB 0.762 64.022 63.200 0.101 0.000 0.865 359 S HN 0.790 nan 8.310 nan 0.000 0.498 360 T N 0.840 115.474 114.554 0.133 0.000 3.113 360 T HA 0.028 4.372 4.350 -0.009 0.000 0.256 360 T C 1.454 176.334 174.700 0.301 0.000 1.131 360 T CA 0.973 63.147 62.100 0.124 0.000 1.074 360 T CB -0.473 68.388 68.868 -0.011 0.000 0.944 360 T HN 0.789 nan 8.240 nan 0.000 0.516 361 T N -1.373 113.360 114.554 0.298 0.000 2.989 361 T HA 0.236 4.581 4.350 -0.009 0.000 0.250 361 T C 0.611 175.521 174.700 0.351 0.000 0.981 361 T CA 0.085 62.376 62.100 0.318 0.000 0.980 361 T CB 0.159 69.118 68.868 0.152 0.000 1.133 361 T HN 0.396 nan 8.240 nan 0.000 0.489 362 T N 2.040 116.739 114.554 0.243 0.000 2.863 362 T HA 0.674 5.018 4.350 -0.009 0.000 0.285 362 T C -0.282 174.318 174.700 -0.168 0.000 1.009 362 T CA -0.712 61.452 62.100 0.107 0.000 0.989 362 T CB 2.064 70.934 68.868 0.004 0.000 1.004 362 T HN 0.133 nan 8.240 nan 0.000 0.455 363 V N 2.969 122.688 119.914 -0.326 0.000 2.625 363 V HA -0.007 4.107 4.120 -0.009 0.000 0.305 363 V C 0.578 176.236 176.094 -0.727 0.000 1.055 363 V CA 0.571 62.331 62.300 -0.900 0.000 1.209 363 V CB -0.545 31.031 31.823 -0.411 0.000 0.877 363 V HN 0.849 nan 8.190 nan 0.000 0.489 364 E N 3.705 123.336 120.200 -0.949 0.000 2.165 364 E HA 0.317 4.662 4.350 -0.009 0.000 0.266 364 E C -0.248 176.246 176.600 -0.178 0.000 0.889 364 E CA -0.718 55.495 56.400 -0.312 0.000 0.756 364 E CB 1.336 30.988 29.700 -0.079 0.000 1.131 364 E HN 0.895 nan 8.360 nan 0.000 0.411 365 N N 1.886 120.503 118.700 -0.138 0.000 2.263 365 N HA -0.046 4.688 4.740 -0.009 0.000 0.239 365 N C 0.651 176.078 175.510 -0.138 0.000 1.317 365 N CA -0.351 52.628 53.050 -0.119 0.000 0.909 365 N CB 0.663 39.096 38.487 -0.089 0.000 1.171 365 N HN 0.452 nan 8.380 nan 0.000 0.492 366 I N -1.015 119.421 120.570 -0.223 0.000 2.756 366 I HA -0.149 4.016 4.170 -0.009 0.000 0.262 366 I C 1.351 177.347 176.117 -0.201 0.000 1.225 366 I CA 1.333 62.412 61.300 -0.368 0.000 1.472 366 I CB -0.676 36.828 38.000 -0.828 0.000 1.094 366 I HN 0.720 nan 8.210 nan 0.000 0.454 367 T N -0.067 114.425 114.554 -0.104 0.000 2.732 367 T HA -0.161 4.183 4.350 -0.009 0.000 0.261 367 T C 1.759 176.450 174.700 -0.015 0.000 1.040 367 T CA 1.406 63.487 62.100 -0.032 0.000 1.145 367 T CB -0.275 68.586 68.868 -0.012 0.000 0.866 367 T HN 0.425 nan 8.240 nan 0.000 0.427 368 Q N 1.157 120.940 119.800 -0.027 0.000 2.112 368 Q HA -0.129 4.205 4.340 -0.009 0.000 0.206 368 Q C 2.434 178.435 176.000 0.002 0.000 0.987 368 Q CA 1.773 57.568 55.803 -0.015 0.000 0.858 368 Q CB -0.704 28.015 28.738 -0.032 0.000 0.905 368 Q HN 0.664 nan 8.270 nan 0.000 0.420 369 T N -2.058 112.495 114.554 -0.001 0.000 3.194 369 T HA 0.023 4.367 4.350 -0.009 0.000 0.251 369 T C 0.213 174.971 174.700 0.097 0.000 1.132 369 T CA 0.454 62.578 62.100 0.039 0.000 1.028 369 T CB -0.066 68.839 68.868 0.061 0.000 0.976 369 T HN 0.281 nan 8.240 nan 0.000 0.535 370 D N 1.051 121.497 120.400 0.077 0.000 2.686 370 D HA -0.142 4.492 4.640 -0.009 0.000 0.235 370 D C 1.178 177.603 176.300 0.207 0.000 1.160 370 D CA 1.469 55.545 54.000 0.126 0.000 0.645 370 D CB -1.562 39.323 40.800 0.141 0.000 1.039 370 D HN 0.925 nan 8.370 nan 0.000 0.423 371 G N -0.711 108.167 108.800 0.130 0.000 2.176 371 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.253 371 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.253 371 G C 0.178 175.238 174.900 0.267 0.000 0.979 371 G CA 0.060 45.287 45.100 0.212 0.000 0.641 371 G HN 0.710 nan 8.290 nan 0.000 0.530 372 F N 2.656 122.611 119.950 0.008 0.000 2.404 372 F HA 0.668 5.190 4.527 -0.008 0.000 0.345 372 F C 0.400 176.073 175.800 -0.212 0.000 1.110 372 F CA -0.121 57.739 58.000 -0.233 0.000 1.130 372 F CB 1.644 40.436 39.000 -0.347 0.000 1.129 372 F HN 0.715 nan 8.300 nan 0.000 0.500 373 S N 2.726 117.545 115.700 -1.469 0.000 2.578 373 S HA 0.272 4.737 4.470 -0.009 0.000 0.272 373 S C -0.011 173.990 174.600 -0.997 0.000 1.145 373 S CA -0.382 57.148 58.200 -1.117 0.000 0.835 373 S CB 1.098 63.974 63.200 -0.540 0.000 1.104 373 S HN 0.540 nan 8.310 nan 0.000 0.458 374 S N 1.036 116.382 115.700 -0.591 0.000 2.353 374 S HA -0.086 4.378 4.470 -0.009 0.000 0.222 374 S C 2.276 176.767 174.600 -0.182 0.000 1.035 374 S CA 1.840 59.853 58.200 -0.312 0.000 1.025 374 S CB -1.038 62.053 63.200 -0.182 0.000 0.902 374 S HN 1.108 nan 8.310 nan 0.000 0.440 375 A N 0.049 122.836 122.820 -0.055 0.000 1.933 375 A HA -0.109 4.206 4.320 -0.009 0.000 0.218 375 A C 1.645 179.285 177.584 0.094 0.000 1.175 375 A CA 1.268 53.378 52.037 0.122 0.000 0.628 375 A CB -0.788 18.415 19.000 0.339 0.000 0.814 375 A HN 0.673 nan 8.150 nan 0.000 0.444 376 W N 0.372 121.532 121.300 -0.233 0.000 2.937 376 W HA 0.067 4.722 4.660 -0.008 0.000 0.245 376 W C 2.278 178.647 176.519 -0.249 0.000 1.306 376 W CA 1.438 58.623 57.345 -0.266 0.000 1.470 376 W CB -0.420 28.941 29.460 -0.164 0.000 1.132 376 W HN 0.584 nan 8.180 nan 0.000 0.675 377 T N -4.492 110.016 114.554 -0.077 0.000 3.174 377 T HA 0.096 4.440 4.350 -0.009 0.000 0.252 377 T C 0.882 175.547 174.700 -0.058 0.000 0.984 377 T CA 0.871 62.939 62.100 -0.054 0.000 1.113 377 T CB -0.448 68.379 68.868 -0.067 0.000 1.088 377 T HN -0.144 nan 8.240 nan 0.000 0.442 378 V N 0.867 120.733 119.914 -0.079 0.000 2.611 378 V HA 0.559 4.673 4.120 -0.009 0.000 0.286 378 V C -2.943 173.091 176.094 -0.100 0.000 1.118 378 V CA -2.481 59.774 62.300 -0.074 0.000 1.334 378 V CB -0.066 31.723 31.823 -0.057 0.000 1.555 378 V HN 0.244 nan 8.190 nan 0.000 0.594 379 P HA 0.274 nan 4.420 nan 0.000 0.277 379 P C -0.045 177.264 177.300 0.014 0.000 1.276 379 P CA -0.347 62.720 63.100 -0.056 0.000 0.788 379 P CB 0.728 32.412 31.700 -0.027 0.000 1.114 380 F N -0.487 119.542 119.950 0.130 0.000 2.607 380 F HA 0.188 4.709 4.527 -0.011 0.000 0.374 380 F C 1.739 177.606 175.800 0.112 0.000 1.104 380 F CA 1.184 59.256 58.000 0.119 0.000 1.296 380 F CB -1.265 37.861 39.000 0.210 0.000 1.085 380 F HN 0.604 nan 8.300 nan 0.000 0.584 381 A N 1.761 124.726 122.820 0.242 0.000 2.847 381 A HA -0.220 4.094 4.320 -0.009 0.000 0.263 381 A C 0.991 178.567 177.584 -0.013 0.000 1.391 381 A CA 0.639 52.736 52.037 0.101 0.000 0.866 381 A CB -2.464 16.595 19.000 0.099 0.000 1.057 381 A HN 1.185 nan 8.150 nan 0.000 0.673 382 S N 0.038 115.746 115.700 0.012 0.000 2.569 382 S HA 0.478 4.942 4.470 -0.009 0.000 0.274 382 S C 0.307 174.808 174.600 -0.164 0.000 1.353 382 S CA 0.454 58.632 58.200 -0.038 0.000 1.023 382 S CB 0.739 63.912 63.200 -0.045 0.000 0.876 382 S HN 1.743 nan 8.310 nan 0.000 0.540 383 R N 1.441 121.805 120.500 -0.226 0.000 2.673 383 R HA 0.640 4.975 4.340 -0.009 0.000 0.281 383 R C -1.831 174.279 176.300 -0.316 0.000 0.991 383 R CA -1.129 54.788 56.100 -0.305 0.000 0.896 383 R CB 0.664 30.738 30.300 -0.378 0.000 1.201 383 R HN 0.673 nan 8.270 nan 0.000 0.457 384 L N 2.705 123.786 121.223 -0.237 0.000 2.313 384 L HA 0.514 4.848 4.340 -0.009 0.000 0.283 384 L C -1.621 175.237 176.870 -0.020 0.000 1.013 384 L CA -0.600 54.161 54.840 -0.131 0.000 0.816 384 L CB 0.983 43.025 42.059 -0.029 0.000 1.236 384 L HN 0.476 nan 8.230 nan 0.000 0.419 385 Y N 4.576 124.937 120.300 0.102 0.000 2.328 385 Y HA 0.543 5.086 4.550 -0.011 0.000 0.337 385 Y C -0.118 175.860 175.900 0.130 0.000 0.966 385 Y CA -1.243 56.951 58.100 0.156 0.000 1.136 385 Y CB 1.632 40.253 38.460 0.269 0.000 1.170 385 Y HN 0.278 nan 8.280 nan 0.000 0.470 386 V N 4.976 125.067 119.914 0.296 0.000 2.383 386 V HA 0.352 4.466 4.120 -0.009 0.000 0.275 386 V C -0.196 176.048 176.094 0.250 0.000 1.036 386 V CA -0.876 61.563 62.300 0.231 0.000 0.889 386 V CB 0.913 32.890 31.823 0.256 0.000 0.985 386 V HN 0.762 nan 8.190 nan 0.000 0.459 387 E N 4.916 125.224 120.200 0.179 0.000 2.263 387 E HA 0.772 5.116 4.350 -0.009 0.000 0.264 387 E C -0.846 175.829 176.600 0.126 0.000 0.923 387 E CA -1.041 55.466 56.400 0.180 0.000 0.802 387 E CB 2.760 32.548 29.700 0.146 0.000 1.228 387 E HN 0.537 nan 8.360 nan 0.000 0.417 388 M N 3.060 122.759 119.600 0.165 0.000 2.395 388 M HA 0.446 4.920 4.480 -0.009 0.000 0.307 388 M C -1.411 174.938 176.300 0.082 0.000 1.091 388 M CA -0.523 54.810 55.300 0.055 0.000 0.919 388 M CB 1.697 34.285 32.600 -0.019 0.000 1.662 388 M HN 0.772 nan 8.290 nan 0.000 0.440 389 M N 1.980 121.606 119.600 0.042 0.000 2.619 389 M HA 0.652 5.126 4.480 -0.009 0.000 0.297 389 M C -1.598 174.719 176.300 0.029 0.000 1.229 389 M CA -0.926 54.401 55.300 0.045 0.000 0.860 389 M CB 2.248 34.872 32.600 0.039 0.000 1.741 389 M HN 0.595 nan 8.290 nan 0.000 0.462 390 Q N 1.078 120.895 119.800 0.029 0.000 2.316 390 Q HA 0.659 4.993 4.340 -0.009 0.000 0.264 390 Q C -1.853 174.155 176.000 0.013 0.000 0.987 390 Q CA -0.117 55.698 55.803 0.020 0.000 0.852 390 Q CB 2.018 30.769 28.738 0.023 0.000 1.287 390 Q HN 0.907 nan 8.270 nan 0.000 0.448 391 c N 2.069 120.674 118.600 0.009 0.000 2.719 391 c HA 0.335 4.900 4.570 -0.009 0.000 0.327 391 c C 1.492 175.584 174.090 0.004 0.000 1.238 391 c CA -0.512 55.820 56.329 0.005 0.000 1.727 391 c CB 2.051 44.563 42.510 0.003 0.000 2.256 391 c HN 1.004 nan 8.230 nan 0.000 0.489 392 Q N 0.753 120.554 119.800 0.002 0.000 1.990 392 Q HA -0.112 4.222 4.340 -0.009 0.000 0.200 392 Q C 2.070 178.070 176.000 0.001 0.000 0.980 392 Q CA 1.962 57.766 55.803 0.001 0.000 0.832 392 Q CB -0.222 28.515 28.738 -0.001 0.000 0.897 392 Q HN 0.907 nan 8.270 nan 0.000 0.427 393 A N 0.019 122.840 122.820 0.001 0.000 2.172 393 A HA -0.097 4.217 4.320 -0.009 0.000 0.216 393 A C 0.581 178.166 177.584 0.002 0.000 1.154 393 A CA 1.021 53.058 52.037 0.001 0.000 0.701 393 A CB -0.072 18.928 19.000 0.000 0.000 0.789 393 A HN 0.372 nan 8.150 nan 0.000 0.465 394 E N -1.388 118.814 120.200 0.002 0.000 2.314 394 E HA 0.417 4.761 4.350 -0.009 0.000 0.272 394 E C 0.260 176.863 176.600 0.005 0.000 0.884 394 E CA -0.510 55.892 56.400 0.003 0.000 0.753 394 E CB 1.075 30.776 29.700 0.003 0.000 1.213 394 E HN 0.258 nan 8.360 nan 0.000 0.432 395 Q N 1.702 121.505 119.800 0.006 0.000 2.230 395 Q HA 0.076 4.410 4.340 -0.009 0.000 0.202 395 Q C -0.091 175.915 176.000 0.010 0.000 0.963 395 Q CA 0.826 56.633 55.803 0.007 0.000 0.866 395 Q CB 0.228 28.970 28.738 0.007 0.000 0.931 395 Q HN 0.508 nan 8.270 nan 0.000 0.452 396 E N 1.615 121.820 120.200 0.009 0.000 2.248 396 E HA 0.239 4.584 4.350 -0.009 0.000 0.272 396 E C -2.462 174.144 176.600 0.009 0.000 1.008 396 E CA -2.600 53.806 56.400 0.011 0.000 0.856 396 E CB 1.085 30.791 29.700 0.010 0.000 1.120 396 E HN -0.058 nan 8.360 nan 0.000 0.397 397 P HA 0.090 nan 4.420 nan 0.000 0.271 397 P C -0.817 176.477 177.300 -0.011 0.000 1.216 397 P CA 0.144 63.247 63.100 0.004 0.000 0.776 397 P CB 0.483 32.184 31.700 0.003 0.000 0.881 398 L N 2.747 123.961 121.223 -0.016 0.000 2.295 398 L HA 0.407 4.741 4.340 -0.009 0.000 0.285 398 L C -0.006 176.824 176.870 -0.066 0.000 1.035 398 L CA -1.191 53.629 54.840 -0.034 0.000 0.806 398 L CB 1.675 43.720 42.059 -0.023 0.000 1.214 398 L HN 0.081 nan 8.230 nan 0.000 0.426 399 V N 4.052 123.889 119.914 -0.128 0.000 2.465 399 V HA 0.442 4.556 4.120 -0.009 0.000 0.279 399 V C 0.180 176.144 176.094 -0.216 0.000 1.045 399 V CA -0.446 61.721 62.300 -0.222 0.000 0.938 399 V CB 1.572 33.129 31.823 -0.444 0.000 0.986 399 V HN 0.765 nan 8.190 nan 0.000 0.467 400 R N 3.327 123.743 120.500 -0.140 0.000 2.807 400 R HA 0.839 5.173 4.340 -0.009 0.000 0.276 400 R C -2.096 174.164 176.300 -0.067 0.000 0.979 400 R CA -0.543 55.497 56.100 -0.101 0.000 0.928 400 R CB 2.339 32.625 30.300 -0.023 0.000 1.191 400 R HN 0.472 nan 8.270 nan 0.000 0.471 401 V N 4.488 124.371 119.914 -0.052 0.000 2.531 401 V HA 0.453 4.567 4.120 -0.009 0.000 0.301 401 V C -1.171 174.952 176.094 0.049 0.000 1.034 401 V CA -0.785 61.519 62.300 0.005 0.000 0.865 401 V CB 1.723 33.521 31.823 -0.041 0.000 0.995 401 V HN 0.568 nan 8.190 nan 0.000 0.424 402 L N 5.584 126.875 121.223 0.115 0.000 2.346 402 L HA 0.723 5.057 4.340 -0.009 0.000 0.274 402 L C -0.353 176.517 176.870 0.001 0.000 1.007 402 L CA -0.576 54.310 54.840 0.077 0.000 0.818 402 L CB 1.966 44.116 42.059 0.151 0.000 1.284 402 L HN 0.331 nan 8.230 nan 0.000 0.424 403 V N 2.919 122.822 119.914 -0.018 0.000 2.349 403 V HA 0.350 4.465 4.120 -0.009 0.000 0.284 403 V C -0.112 175.939 176.094 -0.072 0.000 1.014 403 V CA -0.788 61.494 62.300 -0.030 0.000 0.826 403 V CB 1.067 32.935 31.823 0.075 0.000 1.009 403 V HN 0.865 nan 8.190 nan 0.000 0.431 404 N N 4.516 123.144 118.700 -0.120 0.000 2.716 404 N HA -0.210 4.524 4.740 -0.009 0.000 0.250 404 N C 0.154 175.641 175.510 -0.039 0.000 1.033 404 N CA 1.236 54.264 53.050 -0.037 0.000 0.727 404 N CB -0.528 37.921 38.487 -0.063 0.000 0.950 404 N HN 0.964 nan 8.380 nan 0.000 0.541 405 D N -2.588 117.785 120.400 -0.045 0.000 2.954 405 D HA -0.176 4.458 4.640 -0.009 0.000 0.200 405 D C 0.283 176.579 176.300 -0.008 0.000 1.022 405 D CA 0.976 54.991 54.000 0.025 0.000 1.003 405 D CB -0.872 39.972 40.800 0.074 0.000 1.073 405 D HN 0.653 nan 8.370 nan 0.000 0.438 406 R N 1.213 121.688 120.500 -0.042 0.000 2.295 406 R HA 0.475 4.809 4.340 -0.009 0.000 0.324 406 R C -0.277 176.031 176.300 0.012 0.000 0.968 406 R CA -0.503 55.579 56.100 -0.030 0.000 0.837 406 R CB 1.106 31.366 30.300 -0.066 0.000 1.133 406 R HN -0.159 nan 8.270 nan 0.000 0.450 407 V N 5.264 125.191 119.914 0.023 0.000 2.529 407 V HA 0.071 4.186 4.120 -0.009 0.000 0.292 407 V C 0.081 176.182 176.094 0.011 0.000 1.028 407 V CA -0.108 62.205 62.300 0.022 0.000 1.074 407 V CB 1.168 33.002 31.823 0.019 0.000 0.958 407 V HN 0.460 nan 8.190 nan 0.000 0.481 408 V N 7.540 127.447 119.914 -0.012 0.000 2.378 408 V HA 0.336 4.450 4.120 -0.009 0.000 0.288 408 V C -2.288 173.765 176.094 -0.068 0.000 1.016 408 V CA -1.918 60.355 62.300 -0.046 0.000 0.840 408 V CB 1.688 33.446 31.823 -0.107 0.000 0.994 408 V HN 0.758 nan 8.190 nan 0.000 0.431 409 P HA 0.170 nan 4.420 nan 0.000 0.267 409 P C -0.046 177.159 177.300 -0.158 0.000 1.209 409 P CA -0.053 62.976 63.100 -0.119 0.000 0.763 409 P CB 0.384 31.997 31.700 -0.145 0.000 0.816 410 L N 3.913 125.063 121.223 -0.121 0.000 2.506 410 L HA 0.025 4.359 4.340 -0.009 0.000 0.281 410 L C 0.845 177.647 176.870 -0.115 0.000 1.228 410 L CA 0.557 55.377 54.840 -0.033 0.000 0.850 410 L CB -0.327 41.732 42.059 0.001 0.000 1.110 410 L HN 0.521 nan 8.230 nan 0.000 0.496 411 H N -0.111 119.004 119.070 0.075 0.000 2.616 411 H HA 0.498 5.048 4.556 -0.010 0.000 0.353 411 H C 0.778 176.153 175.328 0.078 0.000 1.170 411 H CA 0.340 56.419 56.048 0.053 0.000 1.212 411 H CB 1.848 31.621 29.762 0.018 0.000 1.653 411 H HN 0.735 nan 8.280 nan 0.000 0.537 412 G N -0.074 108.830 108.800 0.174 0.000 2.157 412 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.239 412 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.239 412 G C -0.020 174.925 174.900 0.076 0.000 0.982 412 G CA 0.040 45.201 45.100 0.102 0.000 0.650 412 G HN 1.019 nan 8.290 nan 0.000 0.527 413 c N -3.203 115.447 118.600 0.084 0.000 3.311 413 c HA 0.769 5.334 4.570 -0.009 0.000 0.325 413 c C -2.755 171.359 174.090 0.041 0.000 1.352 413 c CA -1.806 54.566 56.329 0.072 0.000 1.308 413 c CB 1.247 43.833 42.510 0.125 0.000 1.619 413 c HN 0.162 nan 8.230 nan 0.000 0.469 414 P HA 0.255 nan 4.420 nan 0.000 0.264 414 P C 0.367 177.668 177.300 0.001 0.000 1.537 414 P CA 0.237 63.344 63.100 0.012 0.000 1.189 414 P CB -0.322 31.386 31.700 0.013 0.000 1.687 415 V N 1.097 120.999 119.914 -0.020 0.000 2.872 415 V HA 0.143 4.257 4.120 -0.009 0.000 0.307 415 V C 0.761 176.836 176.094 -0.031 0.000 1.072 415 V CA -0.587 61.690 62.300 -0.039 0.000 1.148 415 V CB -0.007 31.768 31.823 -0.080 0.000 0.954 415 V HN 0.390 nan 8.190 nan 0.000 0.490 416 D N 3.141 123.524 120.400 -0.029 0.000 2.466 416 D HA 0.559 5.194 4.640 -0.009 0.000 0.262 416 D C 0.917 177.202 176.300 -0.025 0.000 1.177 416 D CA -0.279 53.708 54.000 -0.022 0.000 1.035 416 D CB 1.218 42.008 40.800 -0.016 0.000 1.105 416 D HN 0.633 nan 8.370 nan 0.000 0.551 417 A N -0.616 122.193 122.820 -0.017 0.000 2.209 417 A HA 0.052 4.367 4.320 -0.009 0.000 0.212 417 A C 1.734 179.310 177.584 -0.014 0.000 1.158 417 A CA 0.481 52.509 52.037 -0.014 0.000 0.742 417 A CB -0.788 18.208 19.000 -0.007 0.000 0.790 417 A HN 0.525 nan 8.150 nan 0.000 0.472 418 L N -1.416 119.797 121.223 -0.016 0.000 2.653 418 L HA 0.280 4.614 4.340 -0.009 0.000 0.231 418 L C 1.547 178.404 176.870 -0.023 0.000 1.153 418 L CA 0.453 55.284 54.840 -0.014 0.000 0.933 418 L CB -0.040 42.013 42.059 -0.010 0.000 1.175 418 L HN 0.498 nan 8.230 nan 0.000 0.473 419 G N 0.727 109.506 108.800 -0.035 0.000 2.179 419 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.260 419 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.260 419 G C 0.321 175.178 174.900 -0.071 0.000 0.977 419 G CA -0.108 44.960 45.100 -0.053 0.000 0.641 419 G HN 0.423 nan 8.290 nan 0.000 0.533 420 R N -0.841 119.622 120.500 -0.061 0.000 2.598 420 R HA 0.729 5.064 4.340 -0.009 0.000 0.279 420 R C -0.298 175.964 176.300 -0.064 0.000 0.984 420 R CA -0.400 55.654 56.100 -0.076 0.000 0.999 420 R CB 1.547 31.815 30.300 -0.055 0.000 1.114 420 R HN 0.178 nan 8.270 nan 0.000 0.493 421 c N 0.823 119.374 118.600 -0.080 0.000 2.614 421 c HA 0.426 4.991 4.570 -0.009 0.000 0.320 421 c C 0.605 174.686 174.090 -0.015 0.000 1.200 421 c CA -0.682 55.637 56.329 -0.017 0.000 1.700 421 c CB 1.882 44.429 42.510 0.062 0.000 2.275 421 c HN 0.924 nan 8.230 nan 0.000 0.492 422 T N 0.690 115.252 114.554 0.014 0.000 2.937 422 T HA 0.050 4.394 4.350 -0.009 0.000 0.316 422 T C 1.293 176.023 174.700 0.050 0.000 1.079 422 T CA 0.074 62.185 62.100 0.018 0.000 1.131 422 T CB 0.498 69.379 68.868 0.022 0.000 1.000 422 T HN 0.783 nan 8.240 nan 0.000 0.549 423 R N 1.447 121.965 120.500 0.031 0.000 2.081 423 R HA -0.133 4.201 4.340 -0.009 0.000 0.235 423 R C 1.266 177.614 176.300 0.081 0.000 1.131 423 R CA 2.068 58.200 56.100 0.053 0.000 0.960 423 R CB -0.871 29.421 30.300 -0.012 0.000 0.856 423 R HN 0.790 nan 8.270 nan 0.000 0.436 424 D N -0.035 120.392 120.400 0.044 0.000 2.144 424 D HA -0.120 4.514 4.640 -0.009 0.000 0.199 424 D C 1.931 178.253 176.300 0.037 0.000 0.984 424 D CA 1.887 55.904 54.000 0.029 0.000 0.834 424 D CB -0.115 40.696 40.800 0.017 0.000 0.955 424 D HN 0.389 nan 8.370 nan 0.000 0.465 425 S N -0.310 115.426 115.700 0.059 0.000 2.395 425 S HA -0.117 4.348 4.470 -0.009 0.000 0.225 425 S C 2.017 176.674 174.600 0.095 0.000 1.027 425 S CA 0.096 58.332 58.200 0.059 0.000 0.965 425 S CB -0.690 62.544 63.200 0.057 0.000 0.812 425 S HN 0.184 nan 8.310 nan 0.000 0.482 426 F N 2.758 122.696 119.950 -0.020 0.000 2.126 426 F HA -0.036 4.486 4.527 -0.008 0.000 0.299 426 F C 2.161 177.951 175.800 -0.017 0.000 1.096 426 F CA 1.122 59.111 58.000 -0.019 0.000 1.255 426 F CB -0.630 38.352 39.000 -0.032 0.000 0.997 426 F HN 0.086 nan 8.300 nan 0.000 0.479 427 V N 1.163 121.023 119.914 -0.091 0.000 2.270 427 V HA -0.269 3.845 4.120 -0.009 0.000 0.245 427 V C 2.683 178.676 176.094 -0.168 0.000 1.043 427 V CA 2.162 64.351 62.300 -0.185 0.000 1.014 427 V CB -0.740 31.040 31.823 -0.071 0.000 0.645 427 V HN 0.321 nan 8.190 nan 0.000 0.447 428 R N 0.488 120.936 120.500 -0.087 0.000 2.117 428 R HA -0.187 4.147 4.340 -0.009 0.000 0.243 428 R C 2.143 178.398 176.300 -0.074 0.000 1.143 428 R CA 1.965 58.027 56.100 -0.062 0.000 0.968 428 R CB -0.753 29.531 30.300 -0.026 0.000 0.863 428 R HN 0.553 nan 8.270 nan 0.000 0.444 429 G N 0.670 109.408 108.800 -0.103 0.000 2.471 429 G HA2 -0.087 3.867 3.960 -0.009 0.000 0.219 429 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.219 429 G C 1.083 175.917 174.900 -0.109 0.000 1.125 429 G CA 0.102 45.152 45.100 -0.083 0.000 0.775 429 G HN 0.277 nan 8.290 nan 0.000 0.548 430 L N 2.376 123.482 121.223 -0.196 0.000 2.968 430 L HA 0.135 4.469 4.340 -0.009 0.000 0.235 430 L C 2.111 178.949 176.870 -0.054 0.000 1.323 430 L CA -0.113 54.640 54.840 -0.145 0.000 1.159 430 L CB 0.182 42.073 42.059 -0.280 0.000 1.523 430 L HN 0.209 nan 8.230 nan 0.000 0.468 431 S N -0.215 115.475 115.700 -0.017 0.000 2.400 431 S HA -0.260 4.204 4.470 -0.009 0.000 0.232 431 S C 1.740 176.361 174.600 0.034 0.000 1.025 431 S CA 0.918 59.119 58.200 0.002 0.000 0.993 431 S CB -0.487 62.723 63.200 0.016 0.000 0.808 431 S HN 0.559 nan 8.310 nan 0.000 0.478 432 F N 3.245 123.172 119.950 -0.038 0.000 2.051 432 F HA 0.009 4.530 4.527 -0.009 0.000 0.296 432 F C 2.558 178.348 175.800 -0.016 0.000 1.122 432 F CA 1.255 59.245 58.000 -0.018 0.000 1.201 432 F CB -1.017 37.977 39.000 -0.010 0.000 0.978 432 F HN 0.244 nan 8.300 nan 0.000 0.472 433 A N 0.442 123.236 122.820 -0.043 0.000 1.972 433 A HA -0.159 4.156 4.320 -0.009 0.000 0.219 433 A C 2.337 179.825 177.584 -0.160 0.000 1.169 433 A CA 1.556 53.503 52.037 -0.150 0.000 0.635 433 A CB -0.760 18.233 19.000 -0.011 0.000 0.810 433 A HN 0.498 nan 8.150 nan 0.000 0.446 434 R N 0.100 120.535 120.500 -0.108 0.000 2.148 434 R HA -0.080 4.255 4.340 -0.009 0.000 0.227 434 R C 2.169 178.411 176.300 -0.097 0.000 1.103 434 R CA 1.442 57.489 56.100 -0.088 0.000 0.983 434 R CB -0.178 30.081 30.300 -0.068 0.000 0.874 434 R HN 0.705 nan 8.270 nan 0.000 0.451 435 S N -1.424 114.203 115.700 -0.123 0.000 2.558 435 S HA 0.123 4.588 4.470 -0.009 0.000 0.217 435 S C 1.266 175.788 174.600 -0.129 0.000 0.975 435 S CA 0.398 58.532 58.200 -0.110 0.000 0.912 435 S CB 0.897 64.043 63.200 -0.091 0.000 0.776 435 S HN 0.462 nan 8.310 nan 0.000 0.526 436 G N 0.599 109.287 108.800 -0.186 0.000 2.144 436 G HA2 0.167 4.122 3.960 -0.009 0.000 0.218 436 G HA3 0.167 4.122 3.960 -0.009 0.000 0.218 436 G C 0.995 175.749 174.900 -0.242 0.000 0.988 436 G CA 0.165 45.166 45.100 -0.165 0.000 0.659 436 G HN 1.537 nan 8.290 nan 0.000 0.522 437 G N 0.439 108.883 108.800 -0.594 0.000 2.614 437 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.303 437 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.303 437 G C 0.333 175.022 174.900 -0.351 0.000 1.270 437 G CA 0.868 45.308 45.100 -1.101 0.000 0.988 437 G HN 0.878 nan 8.290 nan 0.000 0.551 438 D N 0.121 120.468 120.400 -0.088 0.000 2.525 438 D HA 0.094 4.728 4.640 -0.009 0.000 0.229 438 D C 1.328 177.657 176.300 0.048 0.000 1.202 438 D CA -0.206 53.816 54.000 0.036 0.000 0.828 438 D CB -0.200 40.650 40.800 0.084 0.000 1.008 438 D HN 0.515 nan 8.370 nan 0.000 0.493 439 W N 2.046 123.292 121.300 -0.089 0.000 2.308 439 W HA -0.295 4.359 4.660 -0.010 0.000 0.301 439 W C 1.715 178.240 176.519 0.009 0.000 1.220 439 W CA 1.799 59.114 57.345 -0.049 0.000 1.240 439 W CB 0.088 29.535 29.460 -0.022 0.000 1.142 439 W HN 0.088 nan 8.180 nan 0.000 0.521 440 A N 0.427 123.332 122.820 0.142 0.000 2.076 440 A HA -0.219 4.095 4.320 -0.009 0.000 0.220 440 A C 1.661 179.260 177.584 0.025 0.000 1.160 440 A CA 1.675 53.795 52.037 0.139 0.000 0.653 440 A CB -0.752 18.322 19.000 0.123 0.000 0.801 440 A HN 0.495 nan 8.150 nan 0.000 0.455 441 E N -1.042 119.104 120.200 -0.090 0.000 2.502 441 E HA -0.016 4.328 4.350 -0.009 0.000 0.194 441 E C 1.118 177.536 176.600 -0.304 0.000 1.062 441 E CA 0.045 56.367 56.400 -0.130 0.000 0.867 441 E CB -0.307 29.341 29.700 -0.086 0.000 0.888 441 E HN 0.658 nan 8.360 nan 0.000 0.510 442 c N -0.007 118.217 118.600 -0.627 0.000 2.472 442 c HA -0.029 4.535 4.570 -0.009 0.000 0.278 442 c C 1.533 174.941 174.090 -1.136 0.000 1.447 442 c CA 0.527 56.178 56.329 -1.130 0.000 1.773 442 c CB -0.904 40.411 42.510 -1.991 0.000 1.793 442 c HN 0.409 nan 8.230 nan 0.000 0.544 443 F N -0.086 119.773 119.950 -0.153 0.000 2.658 443 F HA 0.425 4.946 4.527 -0.009 0.000 0.293 443 F C 1.443 177.208 175.800 -0.058 0.000 0.986 443 F CA 0.275 58.220 58.000 -0.092 0.000 1.182 443 F CB -1.017 37.941 39.000 -0.071 0.000 0.965 443 F HN -0.023 nan 8.300 nan 0.000 0.659 444 A N 0.000 122.876 122.820 0.094 0.000 2.254 444 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 444 A CA 0.000 52.061 52.037 0.040 0.000 0.836 444 A CB 0.000 19.025 19.000 0.042 0.000 0.831 444 A HN 0.000 nan 8.150 nan 0.000 0.486