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 2xlr_1_C DATA FIRST_RESID 5 DATA SEQUENCE SMATRIAILG AGPSGMAQLR AFQSAQEKGA EIPELVCFEK QADWGGQWNY DATA SEQUENCE TWRTGLDENG EPVHSSMYRY LWSDGPKECL EFADYTFDEH FGKPIASYPP DATA SEQUENCE REVLWDYIKG RVEKAGVRKY IRFNTAVRHV EFNEDSQTFT VTVQDHTTDT DATA SEQUENCE IYSAAFDYVV CCTGHFSTPY VPEFEGFEKF GGRILHAHDF RDALEFKDKT DATA SEQUENCE VLLVGSSYSA EDIGSQCYKY GAKKLISCYR TAPMGYKWPE NWDERPNLVR DATA SEQUENCE VDTENAYFAD GSSEKVDAII LCTGYIHHFP FLNDDLRLVT NNRLWPLNLY DATA SEQUENCE KGVVWEDNPK FFYIGMQDQW YSFNMFDAQA WYARDVIMGR LPLPSKEEMK DATA SEQUENCE ADSMAWREKE LTLVTAEEMY TYQGDYIQNL IDMTDYPSFD IPATNKTFLE DATA SEQUENCE WKHHKKENIM TFRDHSYRSL MTGTMAPKHH TPWIDALDDS LEAYLSDKSE DATA SEQUENCE IP 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.598 174.600 -0.004 0.000 1.055 5 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 5 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 6 M N 1.741 121.337 119.600 -0.007 0.000 2.247 6 M HA 0.552 5.032 4.480 -0.000 0.000 0.326 6 M C 1.615 177.922 176.300 0.013 0.000 1.134 6 M CA -0.076 55.228 55.300 0.007 0.000 1.136 6 M CB 0.959 33.563 32.600 0.008 0.000 1.454 6 M HN 0.617 nan 8.290 nan 0.000 0.467 7 A N 0.811 123.647 122.820 0.026 0.000 2.024 7 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 7 A C 1.051 178.655 177.584 0.034 0.000 1.164 7 A CA 1.777 53.828 52.037 0.025 0.000 0.643 7 A CB -1.209 17.808 19.000 0.028 0.000 0.806 7 A HN 0.870 nan 8.150 nan 0.000 0.451 8 T N -2.350 112.243 114.554 0.065 0.000 2.813 8 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 8 T C -0.060 174.683 174.700 0.072 0.000 1.036 8 T CA -0.530 61.634 62.100 0.107 0.000 1.044 8 T CB 1.089 70.098 68.868 0.236 0.000 0.993 8 T HN 0.365 nan 8.240 nan 0.000 0.535 9 R N 0.866 121.441 120.500 0.125 0.000 2.575 9 R HA 0.575 4.915 4.340 -0.000 0.000 0.293 9 R C -1.221 175.274 176.300 0.327 0.000 0.983 9 R CA -0.841 55.344 56.100 0.142 0.000 0.887 9 R CB 1.056 31.377 30.300 0.036 0.000 1.184 9 R HN 0.557 nan 8.270 nan 0.000 0.445 10 I N 2.775 123.477 120.570 0.221 0.000 2.406 10 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 10 I C -0.137 175.898 176.117 -0.138 0.000 0.999 10 I CA -0.926 60.420 61.300 0.076 0.000 1.124 10 I CB 1.581 39.444 38.000 -0.229 0.000 1.289 10 I HN 0.680 nan 8.210 nan 0.000 0.441 11 A N 7.773 130.291 122.820 -0.502 0.000 2.276 11 A HA 0.786 5.106 4.320 -0.000 0.000 0.316 11 A C -0.348 176.954 177.584 -0.471 0.000 1.229 11 A CA -0.421 51.123 52.037 -0.822 0.000 0.851 11 A CB 0.410 18.563 19.000 -1.411 0.000 1.165 11 A HN 0.631 nan 8.150 nan 0.000 0.513 12 I N 3.377 123.719 120.570 -0.381 0.000 2.339 12 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 12 I C -0.644 175.342 176.117 -0.218 0.000 0.994 12 I CA -0.285 60.845 61.300 -0.283 0.000 1.191 12 I CB 1.491 39.347 38.000 -0.239 0.000 1.343 12 I HN 0.502 nan 8.210 nan 0.000 0.458 13 L N 6.730 127.834 121.223 -0.199 0.000 2.255 13 L HA 0.750 5.090 4.340 -0.000 0.000 0.289 13 L C 0.496 177.298 176.870 -0.113 0.000 1.046 13 L CA -0.531 54.215 54.840 -0.157 0.000 0.816 13 L CB 0.535 42.451 42.059 -0.238 0.000 1.197 13 L HN 0.881 nan 8.230 nan 0.000 0.427 14 G N 2.517 111.259 108.800 -0.097 0.000 3.067 14 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 14 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 14 G C -0.319 174.548 174.900 -0.055 0.000 1.119 14 G CA -0.328 44.726 45.100 -0.076 0.000 0.790 14 G HN 0.894 nan 8.290 nan 0.000 0.605 15 A N 1.464 124.279 122.820 -0.008 0.000 2.701 15 A HA 0.796 5.115 4.320 -0.000 0.000 0.297 15 A C 1.315 178.985 177.584 0.144 0.000 1.197 15 A CA 1.128 53.219 52.037 0.089 0.000 0.963 15 A CB -0.137 18.952 19.000 0.148 0.000 1.175 15 A HN 2.172 nan 8.150 nan 0.000 0.531 16 G N -0.043 108.792 108.800 0.058 0.000 2.535 16 G HA2 0.416 4.376 3.960 -0.000 0.000 0.282 16 G HA3 0.416 4.376 3.960 -0.000 0.000 0.282 16 G C -1.314 173.614 174.900 0.047 0.000 1.350 16 G CA -1.050 44.093 45.100 0.072 0.000 1.039 16 G HN 0.078 nan 8.290 nan 0.000 0.509 17 P HA -0.109 nan 4.420 nan 0.000 0.216 17 P C 2.228 179.562 177.300 0.058 0.000 1.153 17 P CA 1.868 65.051 63.100 0.139 0.000 0.858 17 P CB 0.127 32.109 31.700 0.470 0.000 0.789 18 S N -0.802 114.792 115.700 -0.176 0.000 2.356 18 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 18 S C 2.207 176.781 174.600 -0.044 0.000 1.032 18 S CA 1.588 59.679 58.200 -0.183 0.000 1.005 18 S CB -1.458 61.551 63.200 -0.318 0.000 0.867 18 S HN 0.277 nan 8.310 nan 0.000 0.449 19 G N 1.196 109.969 108.800 -0.044 0.000 2.408 19 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 19 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 19 G C 1.397 176.291 174.900 -0.011 0.000 1.150 19 G CA 0.652 45.730 45.100 -0.036 0.000 0.776 19 G HN 0.378 nan 8.290 nan 0.000 0.542 20 M N 0.870 120.473 119.600 0.005 0.000 2.108 20 M HA -0.030 4.450 4.480 -0.000 0.000 0.261 20 M C 2.983 179.276 176.300 -0.012 0.000 1.066 20 M CA 1.546 56.835 55.300 -0.018 0.000 1.107 20 M CB -0.158 32.377 32.600 -0.108 0.000 1.356 20 M HN 0.313 nan 8.290 nan 0.000 0.406 21 A N -0.657 122.190 122.820 0.045 0.000 1.898 21 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 21 A C 1.981 179.591 177.584 0.044 0.000 1.181 21 A CA 1.741 53.850 52.037 0.120 0.000 0.620 21 A CB -0.679 18.463 19.000 0.236 0.000 0.819 21 A HN 0.443 nan 8.150 nan 0.000 0.442 22 Q N -0.011 119.785 119.800 -0.007 0.000 2.124 22 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 22 Q C 1.839 177.799 176.000 -0.068 0.000 0.977 22 Q CA 1.599 57.355 55.803 -0.078 0.000 0.850 22 Q CB -0.520 28.178 28.738 -0.067 0.000 0.901 22 Q HN 0.672 nan 8.270 nan 0.000 0.429 23 L N -0.045 121.146 121.223 -0.052 0.000 2.046 23 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 23 L C 2.552 179.370 176.870 -0.087 0.000 1.077 23 L CA 1.819 56.617 54.840 -0.070 0.000 0.747 23 L CB -0.481 41.567 42.059 -0.018 0.000 0.896 23 L HN 0.280 nan 8.230 nan 0.000 0.432 24 R N 0.550 120.996 120.500 -0.089 0.000 2.193 24 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 24 R C 2.174 178.284 176.300 -0.317 0.000 1.055 24 R CA 1.067 57.109 56.100 -0.097 0.000 0.995 24 R CB -0.327 29.950 30.300 -0.038 0.000 0.893 24 R HN 0.191 nan 8.270 nan 0.000 0.459 25 A N 0.885 123.325 122.820 -0.635 0.000 1.877 25 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 25 A C 1.811 178.800 177.584 -0.992 0.000 1.186 25 A CA 1.104 52.257 52.037 -1.473 0.000 0.620 25 A CB -0.702 17.473 19.000 -1.375 0.000 0.822 25 A HN 0.370 nan 8.150 nan 0.000 0.443 26 F N -0.018 119.607 119.950 -0.542 0.000 2.102 26 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 26 F C 2.688 178.307 175.800 -0.302 0.000 1.105 26 F CA 1.802 59.555 58.000 -0.412 0.000 1.239 26 F CB -0.442 38.319 39.000 -0.399 0.000 0.991 26 F HN 0.272 nan 8.300 nan 0.000 0.474 27 Q N -0.010 119.748 119.800 -0.070 0.000 2.152 27 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 27 Q C 2.380 178.350 176.000 -0.050 0.000 0.985 27 Q CA 1.930 57.720 55.803 -0.023 0.000 0.863 27 Q CB -0.471 28.276 28.738 0.016 0.000 0.904 27 Q HN 0.369 nan 8.270 nan 0.000 0.422 28 S N -0.441 115.186 115.700 -0.122 0.000 2.368 28 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 28 S C 1.920 176.481 174.600 -0.064 0.000 1.029 28 S CA 1.082 59.250 58.200 -0.053 0.000 0.988 28 S CB -0.225 62.975 63.200 0.000 0.000 0.838 28 S HN 0.527 nan 8.310 nan 0.000 0.462 29 A N 0.681 123.402 122.820 -0.165 0.000 1.978 29 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 29 A C 2.096 179.654 177.584 -0.042 0.000 1.170 29 A CA 1.801 53.768 52.037 -0.117 0.000 0.636 29 A CB -0.650 18.238 19.000 -0.186 0.000 0.810 29 A HN 0.698 nan 8.150 nan 0.000 0.448 30 Q N -0.969 118.816 119.800 -0.026 0.000 2.163 30 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 30 Q C 1.985 177.990 176.000 0.008 0.000 0.954 30 Q CA 1.351 57.155 55.803 0.002 0.000 0.851 30 Q CB -0.079 28.671 28.738 0.021 0.000 0.928 30 Q HN 0.638 nan 8.270 nan 0.000 0.459 31 E N 1.034 121.239 120.200 0.008 0.000 2.209 31 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 31 E C 0.937 177.545 176.600 0.014 0.000 0.993 31 E CA 1.343 57.751 56.400 0.014 0.000 0.819 31 E CB 0.110 29.820 29.700 0.018 0.000 0.745 31 E HN 0.187 nan 8.360 nan 0.000 0.477 32 K N -1.322 119.086 120.400 0.012 0.000 2.417 32 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 32 K C 0.668 177.275 176.600 0.011 0.000 1.023 32 K CA 0.453 56.749 56.287 0.015 0.000 1.122 32 K CB 0.498 33.011 32.500 0.021 0.000 0.850 32 K HN 0.279 nan 8.250 nan 0.000 0.521 33 G N 0.797 109.602 108.800 0.009 0.000 2.159 33 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 33 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 33 G C 0.176 175.080 174.900 0.007 0.000 0.986 33 G CA -0.035 45.069 45.100 0.008 0.000 0.651 33 G HN 0.431 nan 8.290 nan 0.000 0.523 34 A N -0.255 122.567 122.820 0.003 0.000 2.287 34 A HA 0.709 5.029 4.320 -0.000 0.000 0.273 34 A C 0.347 177.935 177.584 0.006 0.000 1.091 34 A CA 0.262 52.300 52.037 0.002 0.000 0.817 34 A CB 0.547 19.543 19.000 -0.007 0.000 1.069 34 A HN 0.513 nan 8.150 nan 0.000 0.492 35 E N 0.573 120.778 120.200 0.007 0.000 2.130 35 E HA 0.442 4.792 4.350 -0.000 0.000 0.284 35 E C -0.307 176.300 176.600 0.010 0.000 1.018 35 E CA -0.287 56.118 56.400 0.008 0.000 0.817 35 E CB 0.371 30.076 29.700 0.007 0.000 1.078 35 E HN 0.557 nan 8.360 nan 0.000 0.396 36 I N 1.335 121.907 120.570 0.005 0.000 2.793 36 I HA 0.661 4.831 4.170 -0.000 0.000 0.313 36 I C -2.451 173.617 176.117 -0.080 0.000 0.998 36 I CA -2.959 58.338 61.300 -0.006 0.000 1.140 36 I CB 1.349 39.360 38.000 0.019 0.000 1.327 36 I HN 0.290 nan 8.210 nan 0.000 0.491 37 P HA 0.112 nan 4.420 nan 0.000 0.274 37 P C -1.007 176.156 177.300 -0.229 0.000 1.256 37 P CA -0.268 62.724 63.100 -0.180 0.000 0.795 37 P CB 0.362 31.930 31.700 -0.221 0.000 1.038 38 E N 0.696 120.819 120.200 -0.128 0.000 2.384 38 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 38 E C -0.334 176.160 176.600 -0.176 0.000 1.012 38 E CA 0.265 56.606 56.400 -0.098 0.000 0.901 38 E CB 0.152 29.836 29.700 -0.026 0.000 0.967 38 E HN 0.337 nan 8.360 nan 0.000 0.435 39 L N 2.267 123.365 121.223 -0.209 0.000 2.322 39 L HA 0.467 4.806 4.340 -0.000 0.000 0.281 39 L C -0.377 176.430 176.870 -0.105 0.000 1.014 39 L CA -1.011 53.641 54.840 -0.314 0.000 0.815 39 L CB 1.637 43.257 42.059 -0.732 0.000 1.247 39 L HN 0.103 nan 8.230 nan 0.000 0.421 40 V N 1.824 121.654 119.914 -0.140 0.000 2.487 40 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 40 V C -0.588 175.193 176.094 -0.523 0.000 1.028 40 V CA -0.596 61.544 62.300 -0.266 0.000 0.860 40 V CB 2.080 33.807 31.823 -0.160 0.000 0.991 40 V HN 0.931 nan 8.190 nan 0.000 0.427 41 C N 6.463 125.445 119.300 -0.530 0.000 2.345 41 C HA 0.769 5.229 4.460 -0.000 0.000 0.323 41 C C -0.666 173.931 174.990 -0.655 0.000 1.276 41 C CA -0.669 58.042 59.018 -0.512 0.000 1.543 41 C CB -0.222 27.348 27.740 -0.284 0.000 2.211 41 C HN 0.679 nan 8.230 nan 0.000 0.493 42 F N 4.173 123.983 119.950 -0.233 0.000 2.415 42 F HA 0.570 5.097 4.527 -0.000 0.000 0.348 42 F C 0.310 175.970 175.800 -0.233 0.000 1.119 42 F CA -0.127 57.736 58.000 -0.228 0.000 1.069 42 F CB 1.238 40.097 39.000 -0.235 0.000 1.124 42 F HN 0.595 nan 8.300 nan 0.000 0.472 43 E N 2.796 122.956 120.200 -0.067 0.000 2.246 43 E HA 0.267 4.617 4.350 -0.000 0.000 0.266 43 E C 0.236 176.869 176.600 0.055 0.000 0.880 43 E CA -0.779 55.590 56.400 -0.052 0.000 0.762 43 E CB 1.344 30.957 29.700 -0.145 0.000 1.180 43 E HN 0.597 nan 8.360 nan 0.000 0.416 44 K N 3.022 123.455 120.400 0.054 0.000 2.228 44 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 44 K C 0.264 176.948 176.600 0.140 0.000 1.051 44 K CA 0.491 56.840 56.287 0.102 0.000 0.960 44 K CB 0.183 32.728 32.500 0.075 0.000 0.743 44 K HN 0.484 nan 8.250 nan 0.000 0.458 45 Q N 0.023 119.911 119.800 0.147 0.000 2.316 45 Q HA 0.282 4.622 4.340 -0.000 0.000 0.215 45 Q C 0.936 177.085 176.000 0.248 0.000 1.020 45 Q CA -0.070 55.831 55.803 0.164 0.000 0.970 45 Q CB 1.029 29.858 28.738 0.151 0.000 1.187 45 Q HN 0.292 nan 8.270 nan 0.000 0.546 46 A N 0.229 123.139 122.820 0.149 0.000 2.072 46 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 46 A C 0.211 177.669 177.584 -0.210 0.000 1.156 46 A CA 1.013 53.082 52.037 0.054 0.000 0.701 46 A CB 0.223 19.231 19.000 0.014 0.000 0.816 46 A HN 0.671 nan 8.150 nan 0.000 0.458 47 D N -2.677 117.677 120.400 -0.078 0.000 2.579 47 D HA 0.477 5.117 4.640 -0.000 0.000 0.257 47 D C -0.746 175.752 176.300 0.330 0.000 1.176 47 D CA -0.630 53.208 54.000 -0.270 0.000 0.914 47 D CB 0.804 41.575 40.800 -0.049 0.000 1.431 47 D HN 0.191 nan 8.370 nan 0.000 0.454 48 W N 0.631 122.131 121.300 0.334 0.000 2.166 48 W HA 0.621 5.281 4.660 -0.000 0.000 0.364 48 W C 0.752 177.405 176.519 0.223 0.000 1.344 48 W CA -0.609 56.977 57.345 0.401 0.000 1.471 48 W CB -0.823 28.890 29.460 0.422 0.000 1.220 48 W HN 0.686 nan 8.180 nan 0.000 0.666 49 G N -1.339 107.622 108.800 0.270 0.000 2.336 49 G HA2 0.265 4.224 3.960 -0.000 0.000 0.194 49 G HA3 0.265 4.224 3.960 -0.000 0.000 0.194 49 G C 1.049 175.968 174.900 0.031 0.000 0.999 49 G CA 0.687 45.704 45.100 -0.139 0.000 0.669 49 G HN 2.025 nan 8.290 nan 0.000 0.482 50 G N 0.417 109.277 108.800 0.101 0.000 2.596 50 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.304 50 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.304 50 G C 1.130 176.117 174.900 0.145 0.000 1.189 50 G CA 1.367 46.533 45.100 0.111 0.000 0.986 50 G HN 0.997 nan 8.290 nan 0.000 0.548 51 Q N -0.186 119.685 119.800 0.117 0.000 2.197 51 Q HA -0.141 4.199 4.340 -0.000 0.000 0.207 51 Q C 2.502 178.343 176.000 -0.265 0.000 0.984 51 Q CA 2.615 58.351 55.803 -0.111 0.000 0.869 51 Q CB -0.218 28.330 28.738 -0.317 0.000 0.906 51 Q HN 0.756 nan 8.270 nan 0.000 0.426 52 W N 1.004 122.231 121.300 -0.120 0.000 2.519 52 W HA -0.026 4.634 4.660 -0.000 0.000 0.266 52 W C 0.944 177.208 176.519 -0.424 0.000 1.253 52 W CA -0.142 57.018 57.345 -0.309 0.000 1.274 52 W CB -0.274 28.871 29.460 -0.525 0.000 1.114 52 W HN 0.031 nan 8.180 nan 0.000 0.596 53 N N 1.301 119.929 118.700 -0.121 0.000 2.466 53 N HA -0.086 4.654 4.740 -0.000 0.000 0.263 53 N C -0.848 174.791 175.510 0.215 0.000 1.178 53 N CA -0.455 52.702 53.050 0.177 0.000 0.983 53 N CB -0.585 38.036 38.487 0.223 0.000 1.331 53 N HN 0.084 nan 8.380 nan 0.000 0.500 54 Y N 2.696 123.117 120.300 0.201 0.000 2.511 54 Y HA 0.248 4.798 4.550 -0.000 0.000 0.332 54 Y C 0.325 176.294 175.900 0.114 0.000 1.177 54 Y CA 0.444 58.618 58.100 0.124 0.000 1.422 54 Y CB 0.611 39.162 38.460 0.152 0.000 1.271 54 Y HN 0.329 nan 8.280 nan 0.000 0.550 55 T N 7.177 121.154 114.554 -0.962 0.000 2.900 55 T HA 0.190 4.539 4.350 -0.000 0.000 0.295 55 T C 0.402 174.522 174.700 -0.966 0.000 1.044 55 T CA -0.549 61.093 62.100 -0.764 0.000 0.995 55 T CB 0.355 68.936 68.868 -0.478 0.000 1.072 55 T HN 0.862 nan 8.240 nan 0.000 0.473 56 W N 4.123 125.179 121.300 -0.408 0.000 2.678 56 W HA 0.168 4.828 4.660 -0.000 0.000 0.256 56 W C 0.337 176.766 176.519 -0.149 0.000 1.280 56 W CA -0.492 56.740 57.345 -0.189 0.000 1.345 56 W CB -0.635 28.819 29.460 -0.010 0.000 1.118 56 W HN 0.464 nan 8.180 nan 0.000 0.629 57 R N 1.356 121.217 120.500 -1.065 0.000 2.784 57 R HA 0.327 4.667 4.340 -0.000 0.000 0.266 57 R C -0.333 175.727 176.300 -0.400 0.000 1.044 57 R CA 0.545 56.092 56.100 -0.922 0.000 1.151 57 R CB 0.508 30.219 30.300 -0.983 0.000 1.037 57 R HN -0.256 nan 8.270 nan 0.000 0.478 58 T N -0.269 114.135 114.554 -0.251 0.000 2.933 58 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 58 T C 0.465 175.135 174.700 -0.050 0.000 1.092 58 T CA 0.441 62.474 62.100 -0.112 0.000 1.008 58 T CB 1.750 70.600 68.868 -0.031 0.000 1.102 58 T HN 0.841 nan 8.240 nan 0.000 0.469 59 G N 3.097 111.909 108.800 0.019 0.000 4.026 59 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.309 59 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.309 59 G C -0.860 174.061 174.900 0.034 0.000 1.411 59 G CA 0.171 45.300 45.100 0.050 0.000 1.037 59 G HN 0.717 nan 8.290 nan 0.000 0.687 60 L N 2.939 124.160 121.223 -0.003 0.000 2.334 60 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 60 L C 0.498 177.326 176.870 -0.070 0.000 1.014 60 L CA -0.494 54.337 54.840 -0.016 0.000 0.815 60 L CB 1.477 43.533 42.059 -0.006 0.000 1.268 60 L HN 0.854 nan 8.230 nan 0.000 0.428 61 D N 0.685 121.037 120.400 -0.080 0.000 2.440 61 D HA 0.049 4.689 4.640 -0.000 0.000 0.269 61 D C 0.810 177.039 176.300 -0.120 0.000 1.249 61 D CA -0.081 53.840 54.000 -0.131 0.000 1.055 61 D CB 0.362 41.094 40.800 -0.113 0.000 1.104 61 D HN 0.648 nan 8.370 nan 0.000 0.561 62 E N -0.743 119.385 120.200 -0.121 0.000 2.209 62 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 62 E C 0.842 177.372 176.600 -0.116 0.000 0.993 62 E CA 1.327 57.678 56.400 -0.081 0.000 0.819 62 E CB -0.757 28.916 29.700 -0.046 0.000 0.745 62 E HN 0.492 nan 8.360 nan 0.000 0.477 63 N N -0.084 118.483 118.700 -0.221 0.000 2.280 63 N HA 0.163 4.903 4.740 -0.000 0.000 0.192 63 N C 0.788 176.141 175.510 -0.262 0.000 1.109 63 N CA 0.322 53.133 53.050 -0.398 0.000 0.855 63 N CB 1.194 39.019 38.487 -1.104 0.000 0.974 63 N HN 0.310 nan 8.380 nan 0.000 0.482 64 G N 0.335 109.056 108.800 -0.132 0.000 2.179 64 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 64 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 64 G C -0.196 174.688 174.900 -0.026 0.000 0.977 64 G CA -0.094 44.973 45.100 -0.055 0.000 0.641 64 G HN 0.245 nan 8.290 nan 0.000 0.533 65 E N 1.221 121.391 120.200 -0.051 0.000 2.366 65 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 65 E C -2.309 174.310 176.600 0.030 0.000 1.051 65 E CA -2.076 54.335 56.400 0.018 0.000 0.884 65 E CB 0.459 30.178 29.700 0.032 0.000 1.006 65 E HN 0.151 nan 8.360 nan 0.000 0.417 66 P HA -0.063 nan 4.420 nan 0.000 0.264 66 P C -0.202 177.160 177.300 0.104 0.000 1.183 66 P CA 0.099 63.249 63.100 0.084 0.000 0.763 66 P CB 0.387 32.150 31.700 0.105 0.000 0.807 67 V N 3.463 123.439 119.914 0.103 0.000 2.585 67 V HA -0.079 4.041 4.120 -0.000 0.000 0.296 67 V C 1.713 177.937 176.094 0.217 0.000 1.035 67 V CA 0.750 63.107 62.300 0.094 0.000 1.084 67 V CB 0.281 32.103 31.823 -0.002 0.000 0.953 67 V HN 0.699 nan 8.190 nan 0.000 0.483 68 H N 2.913 122.034 119.070 0.085 0.000 2.370 68 H HA 0.117 4.673 4.556 -0.000 0.000 0.304 68 H C 1.671 177.095 175.328 0.161 0.000 1.055 68 H CA 1.334 57.455 56.048 0.122 0.000 1.373 68 H CB 0.293 30.094 29.762 0.066 0.000 1.423 68 H HN 0.636 nan 8.280 nan 0.000 0.533 69 S N -0.379 115.370 115.700 0.082 0.000 2.549 69 S HA 0.069 4.539 4.470 -0.000 0.000 0.279 69 S C 0.749 175.285 174.600 -0.107 0.000 1.321 69 S CA 0.025 58.209 58.200 -0.027 0.000 1.054 69 S CB 0.676 63.852 63.200 -0.041 0.000 0.899 69 S HN 0.467 nan 8.310 nan 0.000 0.497 70 S N 4.413 120.079 115.700 -0.057 0.000 2.556 70 S HA 0.249 4.719 4.470 -0.000 0.000 0.216 70 S C 0.427 175.064 174.600 0.061 0.000 0.970 70 S CA -0.174 58.050 58.200 0.041 0.000 0.912 70 S CB -0.103 63.239 63.200 0.236 0.000 0.790 70 S HN 0.692 nan 8.310 nan 0.000 0.504 71 M N 2.208 121.775 119.600 -0.055 0.000 2.250 71 M HA 0.326 4.806 4.480 -0.000 0.000 0.344 71 M C -0.439 175.929 176.300 0.114 0.000 1.150 71 M CA -0.279 54.941 55.300 -0.132 0.000 1.147 71 M CB 0.541 33.026 32.600 -0.192 0.000 1.498 71 M HN 0.301 nan 8.290 nan 0.000 0.461 72 Y N -0.927 119.542 120.300 0.282 0.000 2.650 72 Y HA 0.698 5.248 4.550 -0.000 0.000 0.331 72 Y C -0.128 175.798 175.900 0.045 0.000 1.082 72 Y CA -1.747 56.506 58.100 0.255 0.000 1.171 72 Y CB 0.379 39.007 38.460 0.279 0.000 1.326 72 Y HN 0.389 nan 8.280 nan 0.000 0.513 73 R N 0.494 120.954 120.500 -0.066 0.000 2.698 73 R HA -0.020 4.320 4.340 -0.000 0.000 0.266 73 R C -0.870 175.222 176.300 -0.346 0.000 1.026 73 R CA 0.245 55.973 56.100 -0.620 0.000 1.102 73 R CB -0.700 28.842 30.300 -1.263 0.000 0.978 73 R HN 1.038 nan 8.270 nan 0.000 0.436 74 Y N -2.952 117.455 120.300 0.178 0.000 4.929 74 Y HA -0.259 4.291 4.550 -0.000 0.000 0.252 74 Y C 0.399 176.629 175.900 0.550 0.000 0.950 74 Y CA -0.096 58.221 58.100 0.361 0.000 1.935 74 Y CB -2.379 36.218 38.460 0.229 0.000 1.440 74 Y HN 0.572 nan 8.280 nan 0.000 0.567 75 L N 0.915 122.441 121.223 0.506 0.000 2.416 75 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 75 L C -0.145 177.157 176.870 0.719 0.000 1.161 75 L CA 0.032 55.136 54.840 0.440 0.000 0.845 75 L CB 0.297 42.292 42.059 -0.106 0.000 1.119 75 L HN 0.167 nan 8.230 nan 0.000 0.464 76 W N 2.582 124.069 121.300 0.310 0.000 2.902 76 W HA 0.391 5.051 4.660 -0.000 0.000 0.346 76 W C 0.125 176.821 176.519 0.296 0.000 1.139 76 W CA -1.256 56.257 57.345 0.281 0.000 1.139 76 W CB 1.081 30.726 29.460 0.308 0.000 1.439 76 W HN 0.444 nan 8.180 nan 0.000 0.558 77 S N 1.762 117.782 115.700 0.534 0.000 2.715 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.318 77 S C 1.123 176.041 174.600 0.529 0.000 1.242 77 S CA 0.917 59.388 58.200 0.451 0.000 1.044 77 S CB 0.233 63.613 63.200 0.299 0.000 0.760 77 S HN 0.458 nan 8.310 nan 0.000 0.501 78 D N 3.588 124.232 120.400 0.406 0.000 2.305 78 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 78 D C 0.846 177.423 176.300 0.462 0.000 0.974 78 D CA 0.717 55.014 54.000 0.495 0.000 0.871 78 D CB -0.439 40.576 40.800 0.358 0.000 0.947 78 D HN 0.513 nan 8.370 nan 0.000 0.516 79 G N -0.386 108.424 108.800 0.016 0.000 2.685 79 G HA2 0.572 4.532 3.960 -0.000 0.000 0.298 79 G HA3 0.572 4.532 3.960 -0.000 0.000 0.298 79 G C -3.014 171.523 174.900 -0.606 0.000 1.277 79 G CA -1.805 42.870 45.100 -0.708 0.000 0.986 79 G HN -0.148 nan 8.290 nan 0.000 0.487 80 P HA 0.136 nan 4.420 nan 0.000 0.271 80 P C 0.710 177.653 177.300 -0.595 0.000 1.220 80 P CA -0.278 62.258 63.100 -0.941 0.000 0.768 80 P CB 1.079 32.128 31.700 -1.085 0.000 0.848 81 K N 2.653 122.759 120.400 -0.490 0.000 2.152 81 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 81 K C 0.927 177.412 176.600 -0.191 0.000 1.048 81 K CA 1.712 57.806 56.287 -0.322 0.000 0.933 81 K CB -0.409 31.747 32.500 -0.573 0.000 0.721 81 K HN 0.165 nan 8.250 nan 0.000 0.447 82 E N 0.599 120.636 120.200 -0.271 0.000 2.267 82 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 82 E C 1.531 178.010 176.600 -0.202 0.000 0.998 82 E CA 1.196 57.501 56.400 -0.159 0.000 0.830 82 E CB -0.249 29.354 29.700 -0.161 0.000 0.751 82 E HN 0.401 nan 8.360 nan 0.000 0.491 83 C N -0.367 118.707 119.300 -0.377 0.000 2.618 83 C HA 0.139 4.599 4.460 -0.000 0.000 0.264 83 C C 1.605 176.445 174.990 -0.251 0.000 1.334 83 C CA -0.014 58.699 59.018 -0.509 0.000 1.731 83 C CB -0.822 26.264 27.740 -1.090 0.000 1.852 83 C HN 0.452 nan 8.230 nan 0.000 0.566 84 L N -1.213 119.926 121.223 -0.139 0.000 2.920 84 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 84 L C 0.459 177.276 176.870 -0.088 0.000 1.150 84 L CA 0.260 55.063 54.840 -0.061 0.000 0.959 84 L CB -0.942 41.096 42.059 -0.035 0.000 1.321 84 L HN 0.102 nan 8.230 nan 0.000 0.555 85 E N 1.294 121.473 120.200 -0.035 0.000 2.529 85 E HA -0.007 4.343 4.350 -0.000 0.000 0.259 85 E C -0.874 175.644 176.600 -0.138 0.000 0.966 85 E CA -0.230 56.115 56.400 -0.092 0.000 0.937 85 E CB 0.273 30.048 29.700 0.125 0.000 0.923 85 E HN 0.258 nan 8.360 nan 0.000 0.468 86 F N 3.297 123.247 119.950 0.000 0.000 2.495 86 F HA 0.128 4.655 4.527 -0.000 0.000 0.365 86 F C 1.366 177.106 175.800 -0.100 0.000 1.090 86 F CA 0.351 58.314 58.000 -0.062 0.000 1.235 86 F CB 0.778 39.734 39.000 -0.073 0.000 1.119 86 F HN 0.678 nan 8.300 nan 0.000 0.562 87 A N 2.598 125.436 122.820 0.030 0.000 1.865 87 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 87 A C 1.962 179.517 177.584 -0.048 0.000 1.191 87 A CA 1.982 53.974 52.037 -0.075 0.000 0.623 87 A CB -0.749 18.120 19.000 -0.219 0.000 0.826 87 A HN 0.790 nan 8.150 nan 0.000 0.444 88 D N -3.236 117.127 120.400 -0.061 0.000 2.317 88 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 88 D C 0.136 176.471 176.300 0.058 0.000 0.966 88 D CA 0.525 54.497 54.000 -0.046 0.000 0.876 88 D CB -0.164 40.582 40.800 -0.089 0.000 0.927 88 D HN 0.435 nan 8.370 nan 0.000 0.519 89 Y N 1.037 121.289 120.300 -0.080 0.000 2.332 89 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 89 Y C -0.669 175.254 175.900 0.039 0.000 1.054 89 Y CA -1.117 56.925 58.100 -0.098 0.000 1.119 89 Y CB 1.393 39.654 38.460 -0.330 0.000 1.168 89 Y HN -0.067 nan 8.280 nan 0.000 0.439 90 T N 1.138 115.529 114.554 -0.271 0.000 2.952 90 T HA 0.335 4.685 4.350 -0.000 0.000 0.286 90 T C 0.673 175.333 174.700 -0.066 0.000 1.024 90 T CA -0.397 61.649 62.100 -0.091 0.000 1.029 90 T CB 0.850 69.716 68.868 -0.002 0.000 1.094 90 T HN 0.420 nan 8.240 nan 0.000 0.515 91 F N 0.765 120.779 119.950 0.107 0.000 2.216 91 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 91 F C 1.939 177.847 175.800 0.179 0.000 1.085 91 F CA 1.280 59.357 58.000 0.128 0.000 1.326 91 F CB -0.463 38.538 39.000 0.001 0.000 1.027 91 F HN 0.584 nan 8.300 nan 0.000 0.497 92 D N -0.544 120.008 120.400 0.254 0.000 2.162 92 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 92 D C 2.114 178.467 176.300 0.088 0.000 0.967 92 D CA 1.010 55.114 54.000 0.174 0.000 0.840 92 D CB -0.459 40.408 40.800 0.112 0.000 0.972 92 D HN 0.339 nan 8.370 nan 0.000 0.482 93 E N -0.069 120.124 120.200 -0.012 0.000 2.038 93 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 93 E C 1.966 178.497 176.600 -0.114 0.000 1.000 93 E CA 1.232 57.572 56.400 -0.101 0.000 0.803 93 E CB -0.055 29.518 29.700 -0.213 0.000 0.750 93 E HN 0.400 nan 8.360 nan 0.000 0.448 94 H N -1.441 117.457 119.070 -0.287 0.000 2.326 94 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 94 H C 1.397 176.611 175.328 -0.189 0.000 1.081 94 H CA 2.092 57.979 56.048 -0.269 0.000 1.334 94 H CB -0.058 29.509 29.762 -0.324 0.000 1.385 94 H HN 0.170 nan 8.280 nan 0.000 0.504 95 F N -0.905 119.139 119.950 0.156 0.000 2.746 95 F HA 0.253 4.780 4.527 -0.000 0.000 0.297 95 F C 2.202 178.030 175.800 0.047 0.000 1.113 95 F CA 0.706 58.773 58.000 0.113 0.000 1.367 95 F CB 0.392 39.532 39.000 0.233 0.000 1.111 95 F HN 0.431 nan 8.300 nan 0.000 0.590 96 G N 0.847 109.751 108.800 0.173 0.000 2.257 96 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 96 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 96 G C 0.391 175.361 174.900 0.117 0.000 0.984 96 G CA 0.866 46.032 45.100 0.111 0.000 0.626 96 G HN 0.513 nan 8.290 nan 0.000 0.540 97 K N -0.854 119.642 120.400 0.159 0.000 2.499 97 K HA 0.721 5.041 4.320 -0.000 0.000 0.277 97 K C -3.381 173.277 176.600 0.096 0.000 1.025 97 K CA -2.047 54.301 56.287 0.102 0.000 0.900 97 K CB 1.656 34.198 32.500 0.070 0.000 1.494 97 K HN 0.011 nan 8.250 nan 0.000 0.442 98 P HA 0.294 nan 4.420 nan 0.000 0.279 98 P C -0.628 176.647 177.300 -0.041 0.000 1.239 98 P CA -0.449 62.658 63.100 0.013 0.000 0.789 98 P CB 0.474 32.178 31.700 0.006 0.000 0.933 99 I N -1.523 118.985 120.570 -0.104 0.000 3.108 99 I HA 0.853 5.023 4.170 -0.000 0.000 0.312 99 I C -0.089 175.956 176.117 -0.120 0.000 1.095 99 I CA -1.786 59.427 61.300 -0.144 0.000 1.000 99 I CB 1.738 39.600 38.000 -0.229 0.000 1.229 99 I HN 0.273 nan 8.210 nan 0.000 0.454 100 A N 1.661 124.444 122.820 -0.062 0.000 2.346 100 A HA 0.311 4.631 4.320 -0.000 0.000 0.255 100 A C 1.060 178.624 177.584 -0.033 0.000 1.113 100 A CA 0.124 52.167 52.037 0.011 0.000 0.798 100 A CB 0.036 19.095 19.000 0.099 0.000 1.073 100 A HN 0.814 nan 8.150 nan 0.000 0.502 101 S N -1.498 114.222 115.700 0.033 0.000 2.527 101 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 101 S C -0.569 173.853 174.600 -0.295 0.000 0.985 101 S CA 0.860 58.988 58.200 -0.121 0.000 0.921 101 S CB -0.301 62.926 63.200 0.044 0.000 0.772 101 S HN 0.521 nan 8.310 nan 0.000 0.529 102 Y N 1.394 121.737 120.300 0.072 0.000 2.748 102 Y HA 0.377 4.927 4.550 -0.000 0.000 0.359 102 Y C -2.885 172.982 175.900 -0.055 0.000 1.030 102 Y CA -2.676 55.497 58.100 0.122 0.000 1.169 102 Y CB 0.726 39.376 38.460 0.318 0.000 1.127 102 Y HN 0.052 nan 8.280 nan 0.000 0.644 103 P HA 0.216 nan 4.420 nan 0.000 0.278 103 P C -2.615 174.356 177.300 -0.548 0.000 1.238 103 P CA -1.748 60.924 63.100 -0.713 0.000 0.794 103 P CB 0.717 32.048 31.700 -0.614 0.000 0.955 104 P HA 0.094 nan 4.420 nan 0.000 0.269 104 P C 1.202 178.460 177.300 -0.069 0.000 1.215 104 P CA -0.216 62.538 63.100 -0.576 0.000 0.780 104 P CB 0.466 31.720 31.700 -0.745 0.000 0.898 105 R N 2.240 122.866 120.500 0.210 0.000 2.159 105 R HA -0.290 4.050 4.340 -0.000 0.000 0.252 105 R C 1.790 178.346 176.300 0.427 0.000 1.144 105 R CA 2.322 58.673 56.100 0.419 0.000 0.961 105 R CB -0.532 29.965 30.300 0.330 0.000 0.877 105 R HN 0.557 nan 8.270 nan 0.000 0.444 106 E N -0.559 119.813 120.200 0.285 0.000 2.118 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 106 E C 1.912 178.671 176.600 0.265 0.000 0.992 106 E CA 1.521 58.099 56.400 0.297 0.000 0.804 106 E CB 0.140 29.939 29.700 0.165 0.000 0.741 106 E HN 0.251 nan 8.360 nan 0.000 0.458 107 V N 0.939 120.934 119.914 0.135 0.000 2.379 107 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 107 V C 2.324 178.599 176.094 0.302 0.000 1.044 107 V CA 1.177 63.568 62.300 0.152 0.000 1.036 107 V CB -0.316 31.384 31.823 -0.206 0.000 0.664 107 V HN 0.329 nan 8.190 nan 0.000 0.453 108 L N -1.414 119.935 121.223 0.210 0.000 2.056 108 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 108 L C 2.327 179.301 176.870 0.174 0.000 1.078 108 L CA 2.105 57.044 54.840 0.166 0.000 0.749 108 L CB -0.441 41.591 42.059 -0.044 0.000 0.901 108 L HN 0.510 nan 8.230 nan 0.000 0.433 109 W N 1.434 122.762 121.300 0.046 0.000 2.318 109 W HA -0.335 4.325 4.660 -0.000 0.000 0.313 109 W C 2.284 178.820 176.519 0.028 0.000 1.221 109 W CA 1.468 58.847 57.345 0.058 0.000 1.266 109 W CB 0.059 29.658 29.460 0.231 0.000 1.150 109 W HN 0.239 nan 8.180 nan 0.000 0.496 110 D N -0.982 119.618 120.400 0.333 0.000 2.117 110 D HA -0.321 4.319 4.640 -0.000 0.000 0.197 110 D C 1.914 178.201 176.300 -0.023 0.000 0.987 110 D CA 1.816 55.909 54.000 0.155 0.000 0.829 110 D CB -0.654 40.311 40.800 0.275 0.000 0.961 110 D HN 0.280 nan 8.370 nan 0.000 0.460 111 Y N 1.327 121.479 120.300 -0.248 0.000 2.145 111 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 111 Y C 2.044 177.740 175.900 -0.339 0.000 1.145 111 Y CA 1.880 59.583 58.100 -0.662 0.000 1.148 111 Y CB -0.555 37.770 38.460 -0.225 0.000 0.981 111 Y HN 0.199 nan 8.280 nan 0.000 0.507 112 I N -0.747 119.682 120.570 -0.236 0.000 2.394 112 I HA -0.187 3.982 4.170 -0.000 0.000 0.251 112 I C 2.061 177.924 176.117 -0.424 0.000 1.136 112 I CA 1.634 62.710 61.300 -0.373 0.000 1.425 112 I CB -0.403 37.320 38.000 -0.463 0.000 1.079 112 I HN 0.139 nan 8.210 nan 0.000 0.425 113 K N 1.330 121.601 120.400 -0.215 0.000 2.097 113 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 113 K C 2.150 178.572 176.600 -0.297 0.000 1.050 113 K CA 1.371 57.507 56.287 -0.252 0.000 0.938 113 K CB -0.443 32.056 32.500 -0.003 0.000 0.718 113 K HN 0.558 nan 8.250 nan 0.000 0.442 114 G N 0.777 109.417 108.800 -0.267 0.000 2.440 114 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 114 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 114 G C 1.470 175.990 174.900 -0.633 0.000 1.154 114 G CA 0.770 45.752 45.100 -0.197 0.000 0.767 114 G HN 0.236 nan 8.290 nan 0.000 0.552 115 R N 0.133 119.976 120.500 -1.096 0.000 2.066 115 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 115 R C 2.812 178.680 176.300 -0.721 0.000 1.131 115 R CA 1.828 57.136 56.100 -1.321 0.000 0.955 115 R CB -0.326 29.080 30.300 -1.489 0.000 0.851 115 R HN 0.364 nan 8.270 nan 0.000 0.432 116 V N -1.551 118.002 119.914 -0.601 0.000 2.667 116 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 116 V C 1.685 177.691 176.094 -0.147 0.000 1.065 116 V CA 1.607 63.663 62.300 -0.407 0.000 1.083 116 V CB -0.561 30.874 31.823 -0.647 0.000 0.692 116 V HN 0.274 nan 8.190 nan 0.000 0.468 117 E N 0.950 121.083 120.200 -0.113 0.000 2.072 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 117 E C 2.262 178.855 176.600 -0.011 0.000 0.985 117 E CA 1.452 57.897 56.400 0.075 0.000 0.801 117 E CB -0.206 29.543 29.700 0.081 0.000 0.750 117 E HN 0.687 nan 8.360 nan 0.000 0.452 118 K N 0.591 120.917 120.400 -0.124 0.000 2.211 118 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 118 K C 1.806 178.359 176.600 -0.078 0.000 1.050 118 K CA 1.085 57.309 56.287 -0.106 0.000 0.945 118 K CB 0.007 32.403 32.500 -0.175 0.000 0.732 118 K HN 0.076 nan 8.250 nan 0.000 0.451 119 A N 0.573 123.337 122.820 -0.094 0.000 2.169 119 A HA 0.163 4.483 4.320 -0.000 0.000 0.212 119 A C 1.296 178.896 177.584 0.027 0.000 1.153 119 A CA 0.746 52.758 52.037 -0.043 0.000 0.756 119 A CB -0.504 18.455 19.000 -0.069 0.000 0.813 119 A HN 0.516 nan 8.150 nan 0.000 0.471 120 G N -0.472 108.356 108.800 0.047 0.000 2.323 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 120 G C 0.728 175.690 174.900 0.103 0.000 1.040 120 G CA 0.870 46.008 45.100 0.062 0.000 0.942 120 G HN 1.515 nan 8.290 nan 0.000 0.506 121 V N -2.806 117.231 119.914 0.205 0.000 3.621 121 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 121 V C 2.231 178.513 176.094 0.314 0.000 1.346 121 V CA 1.321 63.816 62.300 0.326 0.000 1.104 121 V CB -0.037 31.982 31.823 0.327 0.000 0.913 121 V HN 0.419 nan 8.190 nan 0.000 0.432 122 R N 2.485 123.136 120.500 0.250 0.000 2.139 122 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 122 R C 2.278 178.552 176.300 -0.043 0.000 1.145 122 R CA 2.217 58.359 56.100 0.069 0.000 0.976 122 R CB -0.169 30.044 30.300 -0.144 0.000 0.866 122 R HN 0.809 nan 8.270 nan 0.000 0.449 123 K N -1.243 119.058 120.400 -0.166 0.000 2.442 123 K HA -0.158 4.162 4.320 -0.000 0.000 0.198 123 K C 0.840 177.210 176.600 -0.383 0.000 1.044 123 K CA 1.392 57.496 56.287 -0.305 0.000 0.948 123 K CB -0.148 32.102 32.500 -0.417 0.000 0.762 123 K HN 0.269 nan 8.250 nan 0.000 0.472 124 Y N 1.312 121.563 120.300 -0.082 0.000 2.511 124 Y HA 0.274 4.824 4.550 -0.000 0.000 0.279 124 Y C 0.620 176.383 175.900 -0.228 0.000 1.157 124 Y CA -0.433 57.583 58.100 -0.140 0.000 1.300 124 Y CB 0.115 38.493 38.460 -0.136 0.000 1.052 124 Y HN -0.063 nan 8.280 nan 0.000 0.529 125 I N 1.210 121.700 120.570 -0.133 0.000 2.353 125 I HA 0.250 4.420 4.170 -0.000 0.000 0.293 125 I C -0.060 175.806 176.117 -0.419 0.000 0.992 125 I CA -0.538 60.528 61.300 -0.390 0.000 1.268 125 I CB 1.131 38.715 38.000 -0.693 0.000 1.387 125 I HN -0.127 nan 8.210 nan 0.000 0.478 126 R N 5.874 126.133 120.500 -0.401 0.000 2.204 126 R HA 0.418 4.758 4.340 -0.000 0.000 0.341 126 R C -0.956 175.206 176.300 -0.231 0.000 1.035 126 R CA -0.456 55.522 56.100 -0.204 0.000 0.887 126 R CB 0.564 30.849 30.300 -0.024 0.000 1.114 126 R HN 0.348 nan 8.270 nan 0.000 0.473 127 F N 1.242 121.203 119.950 0.018 0.000 2.375 127 F HA 0.087 4.614 4.527 0.000 0.000 0.313 127 F C 1.708 177.550 175.800 0.070 0.000 1.176 127 F CA -0.235 57.783 58.000 0.030 0.000 1.142 127 F CB 0.414 39.405 39.000 -0.014 0.000 1.275 127 F HN 0.625 nan 8.300 nan 0.000 0.544 128 N N -0.133 118.748 118.700 0.302 0.000 2.708 128 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 128 N C -1.069 174.573 175.510 0.220 0.000 1.097 128 N CA 0.523 53.717 53.050 0.240 0.000 0.710 128 N CB -0.534 38.081 38.487 0.214 0.000 1.032 128 N HN 0.560 nan 8.380 nan 0.000 0.551 129 T N 0.343 114.996 114.554 0.165 0.000 2.809 129 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 129 T C -0.213 174.499 174.700 0.021 0.000 0.992 129 T CA -0.264 61.886 62.100 0.082 0.000 0.957 129 T CB 1.764 70.726 68.868 0.158 0.000 0.942 129 T HN 0.332 nan 8.240 nan 0.000 0.439 130 A N 3.082 125.866 122.820 -0.060 0.000 2.305 130 A HA 0.733 5.053 4.320 -0.000 0.000 0.322 130 A C 0.031 177.476 177.584 -0.231 0.000 1.187 130 A CA -0.622 51.373 52.037 -0.070 0.000 0.825 130 A CB 0.622 19.664 19.000 0.069 0.000 1.164 130 A HN 0.690 nan 8.150 nan 0.000 0.498 131 V N 4.256 123.986 119.914 -0.306 0.000 2.488 131 V HA 0.181 4.301 4.120 -0.000 0.000 0.277 131 V C 1.092 177.046 176.094 -0.234 0.000 1.046 131 V CA -0.220 61.811 62.300 -0.448 0.000 0.986 131 V CB 0.747 32.133 31.823 -0.727 0.000 0.989 131 V HN 1.010 nan 8.190 nan 0.000 0.475 132 R N 1.674 122.086 120.500 -0.146 0.000 2.121 132 R HA 0.218 4.558 4.340 -0.000 0.000 0.206 132 R C 0.189 176.588 176.300 0.164 0.000 1.094 132 R CA 0.521 56.627 56.100 0.011 0.000 1.055 132 R CB 0.186 30.469 30.300 -0.029 0.000 0.964 132 R HN 0.755 nan 8.270 nan 0.000 0.473 133 H N -0.819 118.257 119.070 0.011 0.000 3.038 133 H HA 0.456 5.012 4.556 -0.000 0.000 0.362 133 H C -1.653 173.725 175.328 0.083 0.000 1.167 133 H CA -0.846 55.251 56.048 0.082 0.000 1.197 133 H CB 1.631 31.418 29.762 0.041 0.000 1.840 133 H HN -0.264 nan 8.280 nan 0.000 0.540 134 V N 4.426 124.443 119.914 0.172 0.000 2.531 134 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 134 V C -0.389 175.658 176.094 -0.077 0.000 1.034 134 V CA -0.684 61.660 62.300 0.074 0.000 0.865 134 V CB 1.861 33.825 31.823 0.234 0.000 0.995 134 V HN 0.728 nan 8.190 nan 0.000 0.424 135 E N 2.868 123.053 120.200 -0.025 0.000 2.293 135 E HA 0.448 4.798 4.350 -0.000 0.000 0.270 135 E C -1.795 174.906 176.600 0.168 0.000 0.879 135 E CA -0.696 55.693 56.400 -0.017 0.000 0.756 135 E CB 3.154 32.740 29.700 -0.190 0.000 1.208 135 E HN 0.508 nan 8.360 nan 0.000 0.428 136 F N 3.141 123.061 119.950 -0.050 0.000 2.420 136 F HA 0.316 4.843 4.527 -0.000 0.000 0.342 136 F C -0.335 175.352 175.800 -0.189 0.000 1.113 136 F CA -0.834 57.018 58.000 -0.248 0.000 1.059 136 F CB 0.783 39.590 39.000 -0.323 0.000 1.128 136 F HN 0.245 nan 8.300 nan 0.000 0.475 137 N N 6.643 124.811 118.700 -0.886 0.000 2.457 137 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 137 N C 0.636 175.617 175.510 -0.883 0.000 0.982 137 N CA -0.328 52.328 53.050 -0.656 0.000 0.941 137 N CB 1.394 39.633 38.487 -0.414 0.000 1.120 137 N HN 0.649 nan 8.380 nan 0.000 0.505 138 E N 1.292 121.193 120.200 -0.499 0.000 2.209 138 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 138 E C 0.215 176.672 176.600 -0.237 0.000 0.993 138 E CA 1.345 57.572 56.400 -0.289 0.000 0.819 138 E CB 0.225 29.877 29.700 -0.081 0.000 0.745 138 E HN 0.513 nan 8.360 nan 0.000 0.477 139 D N 0.252 120.516 120.400 -0.226 0.000 2.103 139 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 139 D C 2.027 178.228 176.300 -0.166 0.000 0.978 139 D CA 1.733 55.639 54.000 -0.156 0.000 0.829 139 D CB -0.241 40.484 40.800 -0.125 0.000 0.981 139 D HN 0.170 nan 8.370 nan 0.000 0.464 140 S N -0.492 115.074 115.700 -0.225 0.000 2.548 140 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 140 S C 0.559 175.017 174.600 -0.236 0.000 0.976 140 S CA -0.126 57.956 58.200 -0.197 0.000 0.908 140 S CB 0.168 63.259 63.200 -0.182 0.000 0.781 140 S HN 0.037 nan 8.310 nan 0.000 0.519 141 Q N 1.516 121.092 119.800 -0.374 0.000 2.453 141 Q HA -0.137 4.203 4.340 -0.000 0.000 0.294 141 Q C -0.243 175.546 176.000 -0.352 0.000 1.295 141 Q CA 1.442 57.026 55.803 -0.365 0.000 0.853 141 Q CB -2.773 25.930 28.738 -0.058 0.000 1.193 141 Q HN 0.944 nan 8.270 nan 0.000 0.461 142 T N -3.430 110.766 114.554 -0.597 0.000 2.883 142 T HA 0.802 5.152 4.350 -0.000 0.000 0.296 142 T C -0.271 174.227 174.700 -0.336 0.000 1.117 142 T CA -0.821 61.112 62.100 -0.278 0.000 1.006 142 T CB 1.405 70.196 68.868 -0.128 0.000 1.191 142 T HN 0.086 nan 8.240 nan 0.000 0.508 143 F N 0.744 120.785 119.950 0.152 0.000 2.421 143 F HA 0.538 5.065 4.527 0.000 0.000 0.337 143 F C 0.921 176.815 175.800 0.156 0.000 1.105 143 F CA -0.648 57.483 58.000 0.218 0.000 1.049 143 F CB 1.909 41.102 39.000 0.321 0.000 1.139 143 F HN 0.511 nan 8.300 nan 0.000 0.479 144 T N 3.412 118.115 114.554 0.249 0.000 2.749 144 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 144 T C -0.469 174.335 174.700 0.172 0.000 0.970 144 T CA -0.505 61.696 62.100 0.169 0.000 0.980 144 T CB 0.926 69.816 68.868 0.037 0.000 0.924 144 T HN 0.232 nan 8.240 nan 0.000 0.456 145 V N 4.376 124.422 119.914 0.220 0.000 2.417 145 V HA 0.440 4.559 4.120 -0.000 0.000 0.291 145 V C 0.310 176.364 176.094 -0.066 0.000 1.024 145 V CA -0.721 61.623 62.300 0.074 0.000 0.861 145 V CB 1.750 33.614 31.823 0.068 0.000 0.985 145 V HN 0.926 nan 8.190 nan 0.000 0.436 146 T N 5.006 119.477 114.554 -0.138 0.000 2.771 146 T HA 0.679 5.028 4.350 -0.000 0.000 0.281 146 T C -0.263 174.218 174.700 -0.364 0.000 0.982 146 T CA -0.427 61.555 62.100 -0.197 0.000 0.978 146 T CB 1.495 70.332 68.868 -0.052 0.000 0.930 146 T HN 0.721 nan 8.240 nan 0.000 0.447 147 V N 1.466 121.036 119.914 -0.572 0.000 3.102 147 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 147 V C -1.049 174.720 176.094 -0.542 0.000 1.135 147 V CA -1.283 60.638 62.300 -0.632 0.000 1.022 147 V CB 2.139 33.395 31.823 -0.944 0.000 1.056 147 V HN 0.818 nan 8.190 nan 0.000 0.436 148 Q N 1.374 120.925 119.800 -0.416 0.000 2.333 148 Q HA 0.389 4.729 4.340 -0.000 0.000 0.265 148 Q C -1.333 174.421 176.000 -0.410 0.000 0.989 148 Q CA -0.474 55.094 55.803 -0.393 0.000 0.842 148 Q CB 1.606 30.090 28.738 -0.422 0.000 1.262 148 Q HN 0.952 nan 8.270 nan 0.000 0.451 149 D N 2.266 122.542 120.400 -0.206 0.000 2.339 149 D HA 0.055 4.695 4.640 -0.000 0.000 0.241 149 D C 0.342 176.584 176.300 -0.096 0.000 1.183 149 D CA 0.021 53.993 54.000 -0.046 0.000 0.859 149 D CB 0.698 41.609 40.800 0.185 0.000 1.067 149 D HN 0.653 nan 8.370 nan 0.000 0.484 150 H N 2.326 121.439 119.070 0.073 0.000 2.547 150 H HA -0.004 4.552 4.556 -0.000 0.000 0.272 150 H C 1.266 176.633 175.328 0.065 0.000 0.989 150 H CA 0.700 56.784 56.048 0.060 0.000 1.214 150 H CB 0.360 30.152 29.762 0.050 0.000 1.389 150 H HN 0.403 nan 8.280 nan 0.000 0.577 151 T N 0.031 114.684 114.554 0.163 0.000 2.812 151 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 151 T C 2.030 176.786 174.700 0.094 0.000 1.042 151 T CA 1.868 64.040 62.100 0.120 0.000 1.140 151 T CB -0.123 68.808 68.868 0.105 0.000 0.870 151 T HN 0.543 nan 8.240 nan 0.000 0.445 152 T N -1.175 113.432 114.554 0.088 0.000 3.069 152 T HA 0.200 4.550 4.350 -0.000 0.000 0.252 152 T C 0.412 175.152 174.700 0.067 0.000 1.053 152 T CA 0.222 62.363 62.100 0.070 0.000 0.964 152 T CB -0.196 68.710 68.868 0.063 0.000 1.005 152 T HN 0.182 nan 8.240 nan 0.000 0.532 153 D N 0.997 121.441 120.400 0.074 0.000 2.686 153 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 153 D C -0.780 175.543 176.300 0.039 0.000 1.160 153 D CA 0.869 54.906 54.000 0.061 0.000 0.645 153 D CB -1.457 39.391 40.800 0.079 0.000 1.039 153 D HN 0.498 nan 8.370 nan 0.000 0.423 154 T N 0.673 115.250 114.554 0.039 0.000 2.863 154 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 154 T C 0.397 175.132 174.700 0.059 0.000 1.009 154 T CA -0.602 61.542 62.100 0.073 0.000 0.989 154 T CB 1.294 70.239 68.868 0.127 0.000 1.004 154 T HN 0.107 nan 8.240 nan 0.000 0.455 155 I N 4.114 124.713 120.570 0.048 0.000 2.378 155 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 155 I C -0.837 175.332 176.117 0.086 0.000 0.992 155 I CA -0.920 60.369 61.300 -0.019 0.000 1.154 155 I CB 1.013 38.986 38.000 -0.046 0.000 1.315 155 I HN 0.708 nan 8.210 nan 0.000 0.448 156 Y N 3.621 123.901 120.300 -0.033 0.000 2.655 156 Y HA 0.816 5.366 4.550 -0.000 0.000 0.336 156 Y C -0.714 175.176 175.900 -0.017 0.000 1.154 156 Y CA -1.136 56.955 58.100 -0.014 0.000 1.055 156 Y CB 1.240 39.701 38.460 0.002 0.000 1.295 156 Y HN 0.503 nan 8.280 nan 0.000 0.465 157 S N 0.953 116.778 115.700 0.208 0.000 2.632 157 S HA 1.013 5.483 4.470 -0.000 0.000 0.289 157 S C -1.042 173.687 174.600 0.216 0.000 1.115 157 S CA -0.351 57.915 58.200 0.111 0.000 0.889 157 S CB 1.856 65.083 63.200 0.045 0.000 1.116 157 S HN 1.742 nan 8.310 nan 0.000 0.486 158 A N 0.205 123.134 122.820 0.183 0.000 2.606 158 A HA 0.913 5.233 4.320 -0.000 0.000 0.293 158 A C -0.675 176.888 177.584 -0.036 0.000 1.082 158 A CA -0.556 51.530 52.037 0.082 0.000 0.685 158 A CB 1.051 20.137 19.000 0.145 0.000 1.284 158 A HN 1.832 nan 8.150 nan 0.000 0.408 159 A N 0.508 123.165 122.820 -0.272 0.000 2.305 159 A HA 0.855 5.175 4.320 -0.000 0.000 0.322 159 A C -1.085 176.219 177.584 -0.467 0.000 1.187 159 A CA -0.201 51.724 52.037 -0.186 0.000 0.825 159 A CB 0.070 18.997 19.000 -0.123 0.000 1.164 159 A HN 0.844 nan 8.150 nan 0.000 0.498 160 F N 0.313 120.354 119.950 0.152 0.000 2.578 160 F HA 0.327 4.854 4.527 -0.000 0.000 0.311 160 F C 0.683 176.621 175.800 0.229 0.000 1.094 160 F CA -0.633 57.469 58.000 0.170 0.000 0.923 160 F CB 2.392 41.493 39.000 0.168 0.000 1.230 160 F HN 0.674 nan 8.300 nan 0.000 0.450 161 D N 0.928 121.532 120.400 0.339 0.000 2.194 161 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 161 D C -0.467 175.822 176.300 -0.018 0.000 0.964 161 D CA 1.611 55.675 54.000 0.107 0.000 0.846 161 D CB 0.305 41.102 40.800 -0.005 0.000 0.962 161 D HN 0.308 nan 8.370 nan 0.000 0.490 162 Y N -0.698 119.840 120.300 0.396 0.000 2.562 162 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 162 Y C -0.356 175.481 175.900 -0.104 0.000 1.045 162 Y CA -1.054 57.197 58.100 0.252 0.000 1.028 162 Y CB 2.218 40.824 38.460 0.244 0.000 1.297 162 Y HN -0.419 nan 8.280 nan 0.000 0.463 163 V N 2.694 122.426 119.914 -0.305 0.000 2.588 163 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 163 V C -1.078 174.618 176.094 -0.664 0.000 1.042 163 V CA -0.919 61.011 62.300 -0.617 0.000 0.877 163 V CB 1.974 33.222 31.823 -0.957 0.000 0.996 163 V HN 0.523 nan 8.190 nan 0.000 0.425 164 V N 3.394 122.991 119.914 -0.528 0.000 2.326 164 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 164 V C 0.072 175.881 176.094 -0.474 0.000 1.015 164 V CA -0.525 61.512 62.300 -0.440 0.000 0.823 164 V CB 1.424 33.087 31.823 -0.267 0.000 1.009 164 V HN 1.020 nan 8.190 nan 0.000 0.436 165 C N 6.238 125.166 119.300 -0.620 0.000 2.464 165 C HA 0.414 4.874 4.460 -0.000 0.000 0.370 165 C C 0.968 175.920 174.990 -0.063 0.000 1.267 165 C CA -0.141 58.675 59.018 -0.336 0.000 1.781 165 C CB -1.334 26.136 27.740 -0.450 0.000 2.431 165 C HN 0.995 nan 8.230 nan 0.000 0.556 166 C N 4.940 124.235 119.300 -0.008 0.000 2.814 166 C HA 0.205 4.665 4.460 -0.000 0.000 0.242 166 C C 1.737 176.769 174.990 0.070 0.000 1.704 166 C CA -0.190 58.843 59.018 0.026 0.000 1.608 166 C CB -1.705 26.007 27.740 -0.045 0.000 2.939 166 C HN 0.985 nan 8.230 nan 0.000 0.512 167 T N -2.019 112.659 114.554 0.206 0.000 3.107 167 T HA 0.446 4.796 4.350 -0.000 0.000 0.249 167 T C 1.043 175.887 174.700 0.239 0.000 1.096 167 T CA 0.787 63.025 62.100 0.229 0.000 1.012 167 T CB 0.210 69.314 68.868 0.394 0.000 0.977 167 T HN 1.193 nan 8.240 nan 0.000 0.527 168 G N 2.139 111.057 108.800 0.196 0.000 2.781 168 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.683 168 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.683 168 G C -0.205 174.660 174.900 -0.060 0.000 1.390 168 G CA -0.095 45.032 45.100 0.046 0.000 0.850 168 G HN 1.070 nan 8.290 nan 0.000 0.557 169 H N -2.505 116.299 119.070 -0.444 0.000 3.007 169 H HA 0.578 5.134 4.556 -0.000 0.000 0.251 169 H C 0.300 175.196 175.328 -0.719 0.000 1.188 169 H CA -0.351 55.276 56.048 -0.702 0.000 1.017 169 H CB 0.197 29.255 29.762 -1.174 0.000 1.805 169 H HN 0.380 nan 8.280 nan 0.000 0.659 170 F N 0.462 120.085 119.950 -0.544 0.000 2.908 170 F HA 0.473 5.000 4.527 0.000 0.000 0.328 170 F C 0.999 176.108 175.800 -1.152 0.000 1.211 170 F CA -0.394 57.040 58.000 -0.944 0.000 1.291 170 F CB 1.081 39.597 39.000 -0.807 0.000 0.962 170 F HN 0.215 nan 8.300 nan 0.000 0.505 171 S N -1.386 114.025 115.700 -0.482 0.000 2.670 171 S HA 0.077 4.547 4.470 -0.000 0.000 0.241 171 S C 0.821 175.261 174.600 -0.266 0.000 1.077 171 S CA 0.267 58.224 58.200 -0.405 0.000 0.899 171 S CB 0.454 63.312 63.200 -0.570 0.000 0.835 171 S HN 0.115 nan 8.310 nan 0.000 0.481 172 T N 5.004 119.529 114.554 -0.047 0.000 2.727 172 T HA 0.392 4.741 4.350 -0.000 0.000 0.298 172 T C -2.835 171.855 174.700 -0.018 0.000 0.942 172 T CA -1.309 60.739 62.100 -0.087 0.000 0.997 172 T CB 1.216 70.037 68.868 -0.079 0.000 0.917 172 T HN 0.054 nan 8.240 nan 0.000 0.487 173 P HA 0.091 nan 4.420 nan 0.000 0.271 173 P C -0.969 176.125 177.300 -0.343 0.000 1.216 173 P CA -0.498 62.217 63.100 -0.640 0.000 0.776 173 P CB 0.268 31.348 31.700 -1.034 0.000 0.881 174 Y N 4.179 124.274 120.300 -0.343 0.000 2.404 174 Y HA 0.372 4.922 4.550 -0.000 0.000 0.344 174 Y C -0.660 175.225 175.900 -0.025 0.000 0.995 174 Y CA -0.387 57.644 58.100 -0.115 0.000 1.201 174 Y CB 0.420 38.876 38.460 -0.007 0.000 1.151 174 Y HN 0.053 nan 8.280 nan 0.000 0.517 175 V N 9.084 128.677 119.914 -0.534 0.000 2.327 175 V HA 0.333 4.453 4.120 -0.000 0.000 0.272 175 V C -2.113 173.763 176.094 -0.364 0.000 1.019 175 V CA -1.548 60.589 62.300 -0.271 0.000 0.814 175 V CB 0.421 32.178 31.823 -0.110 0.000 1.040 175 V HN 0.719 nan 8.190 nan 0.000 0.440 176 P HA 0.337 nan 4.420 nan 0.000 0.274 176 P C -0.520 176.735 177.300 -0.076 0.000 1.237 176 P CA -0.272 62.644 63.100 -0.307 0.000 0.793 176 P CB 1.576 33.128 31.700 -0.246 0.000 0.977 177 E N 0.595 120.667 120.200 -0.213 0.000 2.216 177 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 177 E C -1.237 174.983 176.600 -0.634 0.000 0.997 177 E CA -0.531 55.753 56.400 -0.193 0.000 0.817 177 E CB 0.490 30.107 29.700 -0.139 0.000 1.096 177 E HN 0.238 nan 8.360 nan 0.000 0.393 178 F N 1.732 121.105 119.950 -0.962 0.000 2.492 178 F HA 0.228 4.755 4.527 -0.000 0.000 0.327 178 F C 0.625 175.924 175.800 -0.836 0.000 1.079 178 F CA -0.858 56.566 58.000 -0.961 0.000 0.967 178 F CB 1.520 39.805 39.000 -1.192 0.000 1.169 178 F HN 0.413 nan 8.300 nan 0.000 0.472 179 E N 1.075 121.104 120.200 -0.286 0.000 2.558 179 E HA 0.211 4.561 4.350 -0.000 0.000 0.255 179 E C 0.918 177.449 176.600 -0.114 0.000 0.968 179 E CA 1.224 57.520 56.400 -0.173 0.000 0.939 179 E CB 0.278 29.909 29.700 -0.116 0.000 0.921 179 E HN 0.928 nan 8.360 nan 0.000 0.477 180 G N 4.477 113.266 108.800 -0.019 0.000 2.175 180 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 180 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 180 G C 0.536 175.600 174.900 0.274 0.000 0.982 180 G CA 0.137 45.298 45.100 0.100 0.000 0.641 180 G HN 0.564 nan 8.290 nan 0.000 0.527 181 F N 2.153 122.147 119.950 0.072 0.000 2.202 181 F HA -0.054 4.473 4.527 -0.000 0.000 0.301 181 F C 2.668 178.540 175.800 0.119 0.000 1.082 181 F CA 1.645 59.698 58.000 0.088 0.000 1.313 181 F CB -0.353 38.687 39.000 0.066 0.000 1.024 181 F HN 0.549 nan 8.300 nan 0.000 0.495 182 E N 0.892 121.257 120.200 0.274 0.000 2.409 182 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 182 E C 1.287 177.977 176.600 0.150 0.000 1.024 182 E CA 1.024 57.527 56.400 0.171 0.000 0.861 182 E CB -0.527 29.242 29.700 0.114 0.000 0.788 182 E HN 0.370 nan 8.360 nan 0.000 0.521 183 K N -0.377 120.134 120.400 0.185 0.000 2.367 183 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 183 K C 0.323 177.028 176.600 0.176 0.000 1.060 183 K CA -0.419 55.956 56.287 0.147 0.000 1.022 183 K CB 0.208 32.782 32.500 0.124 0.000 0.894 183 K HN -0.002 nan 8.250 nan 0.000 0.540 184 F N 1.240 121.241 119.950 0.085 0.000 2.572 184 F HA 0.120 4.647 4.527 -0.000 0.000 0.370 184 F C 1.254 177.070 175.800 0.027 0.000 1.103 184 F CA 0.009 58.046 58.000 0.062 0.000 1.286 184 F CB 1.082 40.127 39.000 0.074 0.000 1.105 184 F HN 0.037 nan 8.300 nan 0.000 0.583 185 G N 4.040 112.374 108.800 -0.778 0.000 2.796 185 G HA2 0.237 4.196 3.960 -0.000 0.000 0.210 185 G HA3 0.237 4.196 3.960 -0.000 0.000 0.210 185 G C 0.674 175.205 174.900 -0.616 0.000 1.146 185 G CA 0.327 45.111 45.100 -0.526 0.000 0.779 185 G HN 1.007 nan 8.290 nan 0.000 0.535 186 G N -0.409 107.649 108.800 -1.237 0.000 2.588 186 G HA2 0.423 4.383 3.960 -0.000 0.000 0.281 186 G HA3 0.423 4.383 3.960 -0.000 0.000 0.281 186 G C -0.232 174.670 174.900 0.003 0.000 1.236 186 G CA -0.853 43.953 45.100 -0.490 0.000 0.969 186 G HN 0.291 nan 8.290 nan 0.000 0.504 187 R N -0.487 120.103 120.500 0.151 0.000 2.442 187 R HA 0.270 4.610 4.340 -0.000 0.000 0.291 187 R C -0.388 176.031 176.300 0.198 0.000 1.069 187 R CA -0.065 56.141 56.100 0.177 0.000 1.022 187 R CB 0.113 30.523 30.300 0.183 0.000 0.976 187 R HN 0.350 nan 8.270 nan 0.000 0.443 188 I N 7.035 127.651 120.570 0.076 0.000 2.433 188 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 188 I C -0.462 175.632 176.117 -0.038 0.000 1.001 188 I CA -0.985 60.258 61.300 -0.094 0.000 1.119 188 I CB 1.506 39.310 38.000 -0.327 0.000 1.289 188 I HN 0.552 nan 8.210 nan 0.000 0.438 189 L N 2.899 124.103 121.223 -0.032 0.000 2.540 189 L HA 0.616 4.956 4.340 -0.000 0.000 0.256 189 L C -0.935 175.972 176.870 0.061 0.000 1.001 189 L CA -0.847 54.027 54.840 0.058 0.000 0.843 189 L CB 2.186 44.326 42.059 0.136 0.000 1.436 189 L HN 0.500 nan 8.230 nan 0.000 0.410 190 H N 1.020 120.110 119.070 0.034 0.000 2.488 190 H HA 0.480 5.036 4.556 -0.000 0.000 0.347 190 H C 0.798 176.180 175.328 0.089 0.000 1.174 190 H CA 0.332 56.398 56.048 0.030 0.000 1.307 190 H CB 2.426 32.206 29.762 0.030 0.000 1.517 190 H HN 0.976 nan 8.280 nan 0.000 0.554 191 A N 3.064 125.700 122.820 -0.307 0.000 1.958 191 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 191 A C 2.063 179.862 177.584 0.360 0.000 1.178 191 A CA 2.209 54.233 52.037 -0.023 0.000 0.642 191 A CB -1.153 17.759 19.000 -0.146 0.000 0.816 191 A HN 0.953 nan 8.150 nan 0.000 0.453 192 H N 0.211 119.614 119.070 0.556 0.000 2.431 192 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 192 H C 0.702 176.220 175.328 0.317 0.000 1.115 192 H CA 2.023 58.361 56.048 0.484 0.000 1.277 192 H CB 0.010 30.036 29.762 0.441 0.000 1.372 192 H HN 0.495 nan 8.280 nan 0.000 0.516 193 D N -0.827 119.712 120.400 0.232 0.000 2.369 193 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 193 D C -0.209 176.210 176.300 0.198 0.000 1.077 193 D CA -0.159 53.914 54.000 0.122 0.000 0.842 193 D CB -0.245 40.653 40.800 0.163 0.000 0.947 193 D HN 0.246 nan 8.370 nan 0.000 0.509 194 F N 2.329 122.349 119.950 0.117 0.000 2.495 194 F HA 0.122 4.649 4.527 -0.000 0.000 0.365 194 F C 1.177 177.096 175.800 0.199 0.000 1.090 194 F CA 0.108 58.194 58.000 0.144 0.000 1.235 194 F CB 0.739 39.770 39.000 0.052 0.000 1.119 194 F HN -0.332 nan 8.300 nan 0.000 0.562 195 R N 2.237 122.473 120.500 -0.441 0.000 2.580 195 R HA 0.145 4.485 4.340 -0.000 0.000 0.161 195 R C -0.640 175.390 176.300 -0.450 0.000 1.659 195 R CA -0.004 55.954 56.100 -0.236 0.000 1.325 195 R CB -0.566 29.720 30.300 -0.023 0.000 1.254 195 R HN 0.527 nan 8.270 nan 0.000 0.474 196 D N 0.706 120.850 120.400 -0.427 0.000 2.233 196 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 196 D C 0.453 176.588 176.300 -0.276 0.000 1.074 196 D CA -0.099 53.689 54.000 -0.354 0.000 0.838 196 D CB 2.136 42.824 40.800 -0.188 0.000 1.124 196 D HN 0.220 nan 8.370 nan 0.000 0.475 197 A N 4.401 127.195 122.820 -0.044 0.000 2.019 197 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 197 A C 2.256 179.985 177.584 0.241 0.000 1.164 197 A CA 0.770 52.985 52.037 0.297 0.000 0.644 197 A CB -0.368 18.876 19.000 0.407 0.000 0.805 197 A HN 0.744 nan 8.150 nan 0.000 0.449 198 L N -0.533 120.755 121.223 0.108 0.000 2.187 198 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 198 L C 2.503 179.347 176.870 -0.043 0.000 1.100 198 L CA 1.610 56.496 54.840 0.076 0.000 0.765 198 L CB -0.450 41.652 42.059 0.071 0.000 0.904 198 L HN 0.605 nan 8.230 nan 0.000 0.437 199 E N 0.353 120.428 120.200 -0.209 0.000 2.333 199 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 199 E C 1.005 177.213 176.600 -0.653 0.000 1.007 199 E CA 1.042 57.146 56.400 -0.493 0.000 0.845 199 E CB 0.142 29.390 29.700 -0.752 0.000 0.766 199 E HN 0.502 nan 8.360 nan 0.000 0.507 200 F N 0.565 120.559 119.950 0.074 0.000 2.654 200 F HA 0.281 4.808 4.527 -0.000 0.000 0.303 200 F C 0.534 176.373 175.800 0.065 0.000 1.099 200 F CA -0.462 57.583 58.000 0.075 0.000 1.270 200 F CB 0.298 39.361 39.000 0.104 0.000 1.024 200 F HN -0.270 nan 8.300 nan 0.000 0.548 201 K N 1.800 122.289 120.400 0.148 0.000 2.484 201 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 201 K C 0.123 176.774 176.600 0.084 0.000 1.013 201 K CA 0.745 57.099 56.287 0.111 0.000 1.029 201 K CB 0.123 32.666 32.500 0.072 0.000 0.902 201 K HN 0.247 nan 8.250 nan 0.000 0.481 202 D N 1.809 122.255 120.400 0.077 0.000 2.981 202 D HA -0.163 4.477 4.640 -0.000 0.000 0.223 202 D C -0.892 175.448 176.300 0.066 0.000 1.151 202 D CA 1.245 55.280 54.000 0.058 0.000 0.827 202 D CB -0.597 40.226 40.800 0.037 0.000 1.101 202 D HN 0.563 nan 8.370 nan 0.000 0.426 203 K N -0.502 119.955 120.400 0.095 0.000 2.350 203 K HA 0.567 4.887 4.320 -0.000 0.000 0.241 203 K C -0.145 176.498 176.600 0.071 0.000 0.994 203 K CA -0.601 55.746 56.287 0.101 0.000 0.839 203 K CB 1.611 34.212 32.500 0.170 0.000 1.244 203 K HN -0.221 nan 8.250 nan 0.000 0.443 204 T N 1.341 115.926 114.554 0.051 0.000 2.744 204 T HA 0.332 4.682 4.350 -0.000 0.000 0.291 204 T C -0.625 174.063 174.700 -0.020 0.000 0.957 204 T CA -0.618 61.485 62.100 0.005 0.000 1.002 204 T CB 0.716 69.589 68.868 0.009 0.000 0.919 204 T HN 0.146 nan 8.240 nan 0.000 0.468 205 V N 4.780 124.625 119.914 -0.114 0.000 2.487 205 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 205 V C -0.430 175.506 176.094 -0.263 0.000 1.028 205 V CA -0.989 61.186 62.300 -0.209 0.000 0.860 205 V CB 1.673 33.294 31.823 -0.336 0.000 0.991 205 V HN 0.684 nan 8.190 nan 0.000 0.427 206 L N 6.781 127.867 121.223 -0.229 0.000 2.275 206 L HA 0.633 4.973 4.340 -0.000 0.000 0.288 206 L C -0.753 175.944 176.870 -0.289 0.000 1.046 206 L CA 0.156 54.861 54.840 -0.226 0.000 0.805 206 L CB 1.044 43.015 42.059 -0.147 0.000 1.193 206 L HN 0.556 nan 8.230 nan 0.000 0.426 207 L N 6.178 127.219 121.223 -0.304 0.000 2.298 207 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 207 L C -0.624 176.132 176.870 -0.191 0.000 1.013 207 L CA -0.684 53.982 54.840 -0.289 0.000 0.824 207 L CB 1.708 43.559 42.059 -0.347 0.000 1.221 207 L HN 0.308 nan 8.230 nan 0.000 0.418 208 V N 2.868 122.681 119.914 -0.169 0.000 2.407 208 V HA 0.908 5.028 4.120 -0.000 0.000 0.278 208 V C 0.617 176.689 176.094 -0.038 0.000 1.037 208 V CA -0.112 62.125 62.300 -0.105 0.000 0.900 208 V CB 0.723 32.458 31.823 -0.146 0.000 0.983 208 V HN 0.993 nan 8.190 nan 0.000 0.459 209 G N 3.963 112.781 108.800 0.029 0.000 2.440 209 G HA2 0.169 4.129 3.960 -0.000 0.000 0.684 209 G HA3 0.169 4.129 3.960 -0.000 0.000 0.684 209 G C -0.242 174.710 174.900 0.086 0.000 1.309 209 G CA -0.208 44.936 45.100 0.074 0.000 0.931 209 G HN 1.444 nan 8.290 nan 0.000 0.612 210 S N -1.403 114.359 115.700 0.103 0.000 3.021 210 S HA 0.706 5.176 4.470 -0.000 0.000 0.252 210 S C 0.391 175.024 174.600 0.055 0.000 0.996 210 S CA 0.904 59.163 58.200 0.098 0.000 1.084 210 S CB 0.687 63.955 63.200 0.113 0.000 1.021 210 S HN 1.549 nan 8.310 nan 0.000 0.566 211 S N -0.414 115.322 115.700 0.060 0.000 2.788 211 S HA 0.612 5.082 4.470 -0.000 0.000 0.291 211 S C 0.645 175.255 174.600 0.018 0.000 1.061 211 S CA -0.512 57.696 58.200 0.013 0.000 0.923 211 S CB 0.029 63.297 63.200 0.115 0.000 1.339 211 S HN 0.273 nan 8.310 nan 0.000 0.591 212 Y N 1.329 121.668 120.300 0.065 0.000 2.165 212 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 212 Y C 3.035 178.997 175.900 0.102 0.000 1.155 212 Y CA 1.834 59.980 58.100 0.078 0.000 1.164 212 Y CB -0.705 37.776 38.460 0.036 0.000 0.978 212 Y HN 0.383 nan 8.280 nan 0.000 0.513 213 S N -0.231 115.617 115.700 0.246 0.000 2.359 213 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 213 S C 2.316 176.942 174.600 0.044 0.000 1.035 213 S CA 1.213 59.497 58.200 0.140 0.000 1.018 213 S CB -0.685 62.564 63.200 0.082 0.000 0.876 213 S HN 0.546 nan 8.310 nan 0.000 0.448 214 A N 1.304 124.152 122.820 0.045 0.000 1.898 214 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 214 A C 1.968 179.618 177.584 0.109 0.000 1.181 214 A CA 1.406 53.445 52.037 0.002 0.000 0.620 214 A CB -0.570 18.443 19.000 0.021 0.000 0.819 214 A HN 0.549 nan 8.150 nan 0.000 0.442 215 E N -0.433 119.893 120.200 0.210 0.000 2.033 215 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 215 E C 1.730 178.529 176.600 0.331 0.000 1.011 215 E CA 1.595 58.201 56.400 0.343 0.000 0.815 215 E CB -0.223 29.628 29.700 0.250 0.000 0.755 215 E HN 0.651 nan 8.360 nan 0.000 0.451 216 D N -0.092 120.461 120.400 0.255 0.000 2.162 216 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 216 D C 1.812 178.192 176.300 0.133 0.000 0.967 216 D CA 0.637 54.804 54.000 0.279 0.000 0.840 216 D CB 0.129 41.163 40.800 0.390 0.000 0.972 216 D HN 0.064 nan 8.370 nan 0.000 0.482 217 I N -0.088 120.412 120.570 -0.116 0.000 2.353 217 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 217 I C 2.452 178.353 176.117 -0.359 0.000 1.119 217 I CA 0.922 61.898 61.300 -0.540 0.000 1.417 217 I CB -0.424 37.028 38.000 -0.913 0.000 1.078 217 I HN 0.067 nan 8.210 nan 0.000 0.421 218 G N 0.411 109.080 108.800 -0.219 0.000 2.514 218 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 218 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 218 G C 1.755 176.710 174.900 0.092 0.000 1.198 218 G CA 1.203 46.113 45.100 -0.317 0.000 0.780 218 G HN 0.374 nan 8.290 nan 0.000 0.565 219 S N 0.506 116.503 115.700 0.495 0.000 2.374 219 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 219 S C 2.470 177.453 174.600 0.638 0.000 1.037 219 S CA 1.522 60.125 58.200 0.672 0.000 1.024 219 S CB -0.251 63.265 63.200 0.526 0.000 0.861 219 S HN 0.400 nan 8.310 nan 0.000 0.456 220 Q N 0.489 120.577 119.800 0.480 0.000 2.084 220 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 220 Q C 2.577 178.863 176.000 0.478 0.000 0.978 220 Q CA 1.101 57.222 55.803 0.530 0.000 0.844 220 Q CB -1.186 27.857 28.738 0.509 0.000 0.898 220 Q HN 0.573 nan 8.270 nan 0.000 0.426 221 C N 0.314 119.798 119.300 0.306 0.000 2.429 221 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 221 C C 2.586 177.723 174.990 0.246 0.000 1.262 221 C CA 0.536 59.705 59.018 0.252 0.000 1.733 221 C CB -1.258 26.500 27.740 0.030 0.000 2.010 221 C HN 0.527 nan 8.230 nan 0.000 0.483 222 Y N 2.505 122.895 120.300 0.150 0.000 2.097 222 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 222 Y C 2.544 178.525 175.900 0.136 0.000 1.152 222 Y CA 2.367 60.574 58.100 0.178 0.000 1.136 222 Y CB -0.645 38.013 38.460 0.329 0.000 0.975 222 Y HN 0.297 nan 8.280 nan 0.000 0.498 223 K N -1.147 119.206 120.400 -0.077 0.000 2.147 223 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 223 K C 1.154 177.424 176.600 -0.550 0.000 1.049 223 K CA 1.848 57.874 56.287 -0.435 0.000 0.936 223 K CB -0.512 31.729 32.500 -0.432 0.000 0.722 223 K HN 0.464 nan 8.250 nan 0.000 0.446 224 Y N -0.682 119.522 120.300 -0.160 0.000 2.468 224 Y HA 0.247 4.797 4.550 -0.000 0.000 0.268 224 Y C 1.027 176.884 175.900 -0.071 0.000 1.177 224 Y CA 0.372 58.392 58.100 -0.134 0.000 1.265 224 Y CB 1.336 39.750 38.460 -0.078 0.000 1.103 224 Y HN 0.338 nan 8.280 nan 0.000 0.522 225 G N -0.437 108.363 108.800 0.001 0.000 2.148 225 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.157 225 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.157 225 G C 0.209 175.147 174.900 0.064 0.000 1.012 225 G CA -0.403 44.700 45.100 0.005 0.000 0.677 225 G HN 0.514 nan 8.290 nan 0.000 0.506 226 A N 0.204 123.087 122.820 0.105 0.000 2.531 226 A HA 0.588 4.908 4.320 -0.000 0.000 0.236 226 A C 1.439 179.074 177.584 0.085 0.000 1.062 226 A CA 1.437 53.541 52.037 0.112 0.000 0.760 226 A CB 0.400 19.458 19.000 0.097 0.000 0.995 226 A HN 0.704 nan 8.150 nan 0.000 0.501 227 K N 0.892 121.334 120.400 0.069 0.000 2.025 227 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 227 K C 0.676 177.311 176.600 0.057 0.000 1.049 227 K CA 1.867 58.189 56.287 0.058 0.000 0.933 227 K CB -0.055 32.472 32.500 0.046 0.000 0.714 227 K HN 0.695 nan 8.250 nan 0.000 0.438 228 K N -0.380 120.036 120.400 0.026 0.000 2.568 228 K HA 0.338 4.658 4.320 -0.000 0.000 0.273 228 K C -1.919 174.618 176.600 -0.104 0.000 0.951 228 K CA -0.775 55.509 56.287 -0.005 0.000 0.854 228 K CB 1.291 33.788 32.500 -0.006 0.000 1.424 228 K HN 0.026 nan 8.250 nan 0.000 0.427 229 L N 3.933 125.033 121.223 -0.205 0.000 2.386 229 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 229 L C -0.870 175.705 176.870 -0.491 0.000 0.993 229 L CA -0.826 53.721 54.840 -0.488 0.000 0.819 229 L CB 1.961 43.428 42.059 -0.986 0.000 1.294 229 L HN 0.522 nan 8.230 nan 0.000 0.414 230 I N 1.431 121.723 120.570 -0.464 0.000 2.545 230 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 230 I C -0.370 175.520 176.117 -0.377 0.000 1.040 230 I CA -0.276 60.815 61.300 -0.348 0.000 1.068 230 I CB 2.371 40.227 38.000 -0.239 0.000 1.251 230 I HN 0.648 nan 8.210 nan 0.000 0.424 231 S N 4.148 119.691 115.700 -0.263 0.000 2.542 231 S HA 0.848 5.318 4.470 -0.000 0.000 0.293 231 S C -0.618 173.938 174.600 -0.073 0.000 1.089 231 S CA -0.747 57.355 58.200 -0.165 0.000 0.961 231 S CB 1.721 64.867 63.200 -0.090 0.000 1.062 231 S HN 0.817 nan 8.310 nan 0.000 0.483 232 C N 0.884 120.168 119.300 -0.027 0.000 2.712 232 C HA 0.956 5.416 4.460 -0.000 0.000 0.308 232 C C -1.044 173.982 174.990 0.060 0.000 1.201 232 C CA -1.223 57.780 59.018 -0.024 0.000 1.554 232 C CB -0.384 27.361 27.740 0.008 0.000 2.117 232 C HN 1.032 nan 8.230 nan 0.000 0.480 233 Y N -0.078 120.242 120.300 0.034 0.000 2.446 233 Y HA 0.738 5.288 4.550 -0.000 0.000 0.345 233 Y C 1.029 176.973 175.900 0.072 0.000 0.984 233 Y CA -1.189 56.939 58.100 0.047 0.000 1.058 233 Y CB 1.008 39.487 38.460 0.032 0.000 1.220 233 Y HN 0.897 nan 8.280 nan 0.000 0.455 234 R N 0.710 121.324 120.500 0.191 0.000 2.062 234 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 234 R C 1.537 177.950 176.300 0.190 0.000 1.128 234 R CA 2.259 58.445 56.100 0.144 0.000 0.960 234 R CB -0.195 30.199 30.300 0.156 0.000 0.855 234 R HN 1.010 nan 8.270 nan 0.000 0.432 235 T N -2.270 112.441 114.554 0.261 0.000 3.138 235 T HA 0.432 4.782 4.350 -0.000 0.000 0.245 235 T C -0.079 174.767 174.700 0.244 0.000 0.982 235 T CA 0.274 62.505 62.100 0.219 0.000 1.134 235 T CB 0.353 69.293 68.868 0.119 0.000 1.032 235 T HN 0.254 nan 8.240 nan 0.000 0.442 236 A N 2.047 124.943 122.820 0.126 0.000 2.435 236 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 236 A C -3.024 174.201 177.584 -0.598 0.000 1.064 236 A CA -1.891 50.035 52.037 -0.186 0.000 0.727 236 A CB 1.318 20.237 19.000 -0.135 0.000 1.284 236 A HN 0.346 nan 8.150 nan 0.000 0.415 237 P HA 0.223 nan 4.420 nan 0.000 0.271 237 P C 0.959 178.004 177.300 -0.424 0.000 1.218 237 P CA -0.257 62.248 63.100 -0.991 0.000 0.780 237 P CB 0.425 31.654 31.700 -0.785 0.000 0.901 238 M N 1.162 120.633 119.600 -0.214 0.000 2.080 238 M HA -0.069 4.410 4.480 -0.000 0.000 0.260 238 M C 1.552 177.552 176.300 -0.499 0.000 1.068 238 M CA 2.230 57.394 55.300 -0.227 0.000 1.109 238 M CB -1.114 31.549 32.600 0.105 0.000 1.342 238 M HN 0.731 nan 8.290 nan 0.000 0.405 239 G N -0.908 107.688 108.800 -0.340 0.000 2.141 239 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.231 239 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.231 239 G C -0.203 174.375 174.900 -0.536 0.000 0.984 239 G CA -0.326 44.534 45.100 -0.400 0.000 0.660 239 G HN 0.341 nan 8.290 nan 0.000 0.525 240 Y N 0.071 120.031 120.300 -0.567 0.000 2.295 240 Y HA 0.577 5.127 4.550 -0.000 0.000 0.331 240 Y C 1.116 176.363 175.900 -1.088 0.000 1.311 240 Y CA -0.814 56.732 58.100 -0.922 0.000 1.430 240 Y CB 0.581 38.223 38.460 -1.364 0.000 1.339 240 Y HN -0.103 nan 8.280 nan 0.000 0.552 241 K N 2.140 122.112 120.400 -0.713 0.000 2.263 241 K HA 0.124 4.444 4.320 -0.000 0.000 0.282 241 K C -1.445 174.737 176.600 -0.697 0.000 1.089 241 K CA -0.204 55.744 56.287 -0.564 0.000 0.907 241 K CB 0.113 32.421 32.500 -0.321 0.000 1.148 241 K HN 0.614 nan 8.250 nan 0.000 0.470 242 W N 4.013 125.104 121.300 -0.347 0.000 2.253 242 W HA 0.250 4.909 4.660 -0.000 0.000 0.348 242 W C -1.434 174.892 176.519 -0.321 0.000 1.229 242 W CA -1.683 55.346 57.345 -0.527 0.000 1.335 242 W CB -0.226 28.749 29.460 -0.808 0.000 1.165 242 W HN 0.501 nan 8.180 nan 0.000 0.631 243 P HA -0.047 nan 4.420 nan 0.000 0.272 243 P C 0.538 177.870 177.300 0.054 0.000 1.254 243 P CA 0.031 63.078 63.100 -0.088 0.000 0.795 243 P CB 0.580 32.029 31.700 -0.418 0.000 1.022 244 E N 0.311 120.557 120.200 0.077 0.000 2.110 244 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 244 E C 0.983 177.656 176.600 0.122 0.000 0.988 244 E CA 1.073 57.529 56.400 0.094 0.000 0.804 244 E CB -0.244 29.508 29.700 0.086 0.000 0.745 244 E HN 0.480 nan 8.360 nan 0.000 0.458 245 N N -0.203 118.593 118.700 0.160 0.000 2.362 245 N HA -0.090 4.649 4.740 -0.000 0.000 0.204 245 N C -0.561 175.057 175.510 0.181 0.000 1.166 245 N CA 0.159 53.303 53.050 0.155 0.000 0.831 245 N CB -0.062 38.525 38.487 0.168 0.000 1.008 245 N HN 0.107 nan 8.380 nan 0.000 0.472 246 W N 2.612 123.890 121.300 -0.038 0.000 2.554 246 W HA 0.401 5.061 4.660 -0.000 0.000 0.324 246 W C -1.557 174.890 176.519 -0.121 0.000 1.018 246 W CA -1.173 56.100 57.345 -0.119 0.000 1.243 246 W CB 0.960 30.320 29.460 -0.165 0.000 1.345 246 W HN -0.053 nan 8.180 nan 0.000 0.441 247 D N 2.984 123.525 120.400 0.235 0.000 2.299 247 D HA 0.298 4.938 4.640 -0.000 0.000 0.243 247 D C -1.149 175.201 176.300 0.084 0.000 0.982 247 D CA -0.661 53.415 54.000 0.126 0.000 0.924 247 D CB 2.362 43.160 40.800 -0.002 0.000 1.238 247 D HN 0.353 nan 8.370 nan 0.000 0.484 248 E N 0.228 120.465 120.200 0.063 0.000 2.176 248 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 248 E C -0.762 175.864 176.600 0.043 0.000 0.893 248 E CA -0.599 55.846 56.400 0.075 0.000 0.761 248 E CB 1.477 31.284 29.700 0.178 0.000 1.133 248 E HN 0.215 nan 8.360 nan 0.000 0.409 249 R N 3.619 124.078 120.500 -0.068 0.000 2.892 249 R HA 0.491 4.831 4.340 -0.000 0.000 0.265 249 R C -2.476 173.605 176.300 -0.365 0.000 1.025 249 R CA -2.195 53.769 56.100 -0.226 0.000 0.982 249 R CB 1.570 31.482 30.300 -0.646 0.000 1.185 249 R HN 0.389 nan 8.270 nan 0.000 0.484 250 P HA 0.004 nan 4.420 nan 0.000 0.274 250 P C -0.737 176.374 177.300 -0.315 0.000 1.260 250 P CA -0.456 62.222 63.100 -0.704 0.000 0.793 250 P CB 0.392 31.918 31.700 -0.290 0.000 1.048 251 N N 0.133 118.686 118.700 -0.245 0.000 2.395 251 N HA -0.003 4.737 4.740 -0.000 0.000 0.246 251 N C -0.466 175.105 175.510 0.102 0.000 1.246 251 N CA -0.005 53.024 53.050 -0.034 0.000 0.879 251 N CB -0.288 38.215 38.487 0.028 0.000 1.098 251 N HN 0.258 nan 8.380 nan 0.000 0.444 252 L N 3.590 124.838 121.223 0.041 0.000 2.525 252 L HA 0.005 4.345 4.340 -0.000 0.000 0.278 252 L C 1.116 177.974 176.870 -0.020 0.000 1.218 252 L CA 0.331 55.050 54.840 -0.201 0.000 0.878 252 L CB 0.599 42.336 42.059 -0.537 0.000 1.127 252 L HN 0.518 nan 8.230 nan 0.000 0.492 253 V N 1.977 121.850 119.914 -0.068 0.000 3.151 253 V HA 0.445 4.565 4.120 -0.000 0.000 0.241 253 V C 0.536 176.643 176.094 0.023 0.000 1.173 253 V CA 0.573 62.894 62.300 0.036 0.000 1.154 253 V CB -0.577 31.252 31.823 0.009 0.000 0.898 253 V HN 0.989 nan 8.190 nan 0.000 0.473 254 R N -1.198 119.278 120.500 -0.040 0.000 2.752 254 R HA 0.785 5.124 4.340 -0.000 0.000 0.277 254 R C -2.380 173.931 176.300 0.018 0.000 1.024 254 R CA -0.535 55.543 56.100 -0.037 0.000 0.866 254 R CB 2.060 32.313 30.300 -0.078 0.000 1.278 254 R HN -0.054 nan 8.270 nan 0.000 0.473 255 V N 0.738 120.689 119.914 0.062 0.000 3.114 255 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 255 V C -1.258 174.971 176.094 0.225 0.000 1.168 255 V CA -0.200 62.192 62.300 0.153 0.000 1.015 255 V CB 2.291 34.145 31.823 0.051 0.000 1.050 255 V HN 1.053 nan 8.190 nan 0.000 0.433 256 D N 0.389 120.988 120.400 0.333 0.000 2.808 256 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 256 D C 1.091 177.571 176.300 0.300 0.000 1.151 256 D CA 0.416 54.578 54.000 0.270 0.000 1.089 256 D CB 0.764 41.716 40.800 0.254 0.000 1.295 256 D HN 0.328 nan 8.370 nan 0.000 0.631 257 T N -1.544 113.123 114.554 0.188 0.000 2.721 257 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 257 T C 0.933 175.670 174.700 0.062 0.000 1.038 257 T CA 2.161 64.326 62.100 0.108 0.000 1.145 257 T CB -0.200 68.701 68.868 0.055 0.000 0.858 257 T HN 0.477 nan 8.240 nan 0.000 0.459 258 E N -0.973 119.315 120.200 0.146 0.000 2.633 258 E HA 0.187 4.537 4.350 -0.000 0.000 0.222 258 E C -0.406 176.319 176.600 0.208 0.000 0.899 258 E CA -0.251 56.212 56.400 0.104 0.000 1.292 258 E CB 0.745 30.468 29.700 0.038 0.000 1.257 258 E HN 0.327 nan 8.360 nan 0.000 0.626 259 N N 0.401 119.229 118.700 0.214 0.000 2.262 259 N HA 0.526 5.266 4.740 -0.000 0.000 0.295 259 N C -1.153 174.305 175.510 -0.088 0.000 1.161 259 N CA -0.405 52.649 53.050 0.008 0.000 0.767 259 N CB 2.124 40.502 38.487 -0.182 0.000 1.499 259 N HN -0.056 nan 8.380 nan 0.000 0.476 260 A N 1.136 123.760 122.820 -0.327 0.000 2.324 260 A HA 0.704 5.024 4.320 -0.000 0.000 0.330 260 A C -1.531 175.509 177.584 -0.907 0.000 1.165 260 A CA -0.424 51.306 52.037 -0.511 0.000 0.813 260 A CB 0.432 19.120 19.000 -0.518 0.000 1.197 260 A HN 0.590 nan 8.150 nan 0.000 0.484 261 Y N 0.489 120.410 120.300 -0.631 0.000 2.393 261 Y HA 0.660 5.210 4.550 -0.000 0.000 0.341 261 Y C -0.536 174.950 175.900 -0.690 0.000 0.988 261 Y CA -0.501 57.322 58.100 -0.461 0.000 1.078 261 Y CB 1.698 40.038 38.460 -0.200 0.000 1.203 261 Y HN 0.598 nan 8.280 nan 0.000 0.453 262 F N -0.435 119.542 119.950 0.045 0.000 2.575 262 F HA 0.602 5.129 4.527 -0.000 0.000 0.330 262 F C 1.105 176.905 175.800 0.000 0.000 1.056 262 F CA -1.094 56.895 58.000 -0.017 0.000 0.964 262 F CB 1.486 40.443 39.000 -0.072 0.000 1.258 262 F HN 0.568 nan 8.300 nan 0.000 0.484 263 A N 0.138 123.056 122.820 0.162 0.000 2.125 263 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 263 A C 1.604 179.232 177.584 0.074 0.000 1.156 263 A CA 1.727 53.811 52.037 0.079 0.000 0.671 263 A CB -0.960 18.059 19.000 0.033 0.000 0.794 263 A HN 0.783 nan 8.150 nan 0.000 0.459 264 D N -2.079 118.376 120.400 0.092 0.000 2.349 264 D HA 0.218 4.858 4.640 -0.000 0.000 0.224 264 D C 1.227 177.575 176.300 0.079 0.000 1.029 264 D CA 1.027 55.065 54.000 0.063 0.000 0.879 264 D CB -0.566 40.253 40.800 0.032 0.000 0.906 264 D HN 0.744 nan 8.370 nan 0.000 0.528 265 G N 0.078 108.947 108.800 0.114 0.000 2.175 265 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 265 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 265 G C 0.462 175.445 174.900 0.138 0.000 0.982 265 G CA 0.487 45.656 45.100 0.115 0.000 0.641 265 G HN 0.843 nan 8.290 nan 0.000 0.527 266 S N -0.281 115.514 115.700 0.158 0.000 2.608 266 S HA 0.755 5.225 4.470 -0.000 0.000 0.261 266 S C 0.224 174.951 174.600 0.212 0.000 1.314 266 S CA 0.852 59.145 58.200 0.156 0.000 0.992 266 S CB 1.927 65.181 63.200 0.090 0.000 0.935 266 S HN 2.160 nan 8.310 nan 0.000 0.564 267 S N -0.267 115.492 115.700 0.098 0.000 2.543 267 S HA 0.663 5.133 4.470 -0.000 0.000 0.274 267 S C -1.512 173.050 174.600 -0.064 0.000 1.149 267 S CA -0.739 57.392 58.200 -0.114 0.000 0.866 267 S CB 1.350 64.309 63.200 -0.401 0.000 1.111 267 S HN 1.122 nan 8.310 nan 0.000 0.457 268 E N 0.950 121.092 120.200 -0.097 0.000 2.429 268 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 268 E C -1.652 174.918 176.600 -0.049 0.000 1.068 268 E CA -1.279 55.090 56.400 -0.051 0.000 0.837 268 E CB 0.801 30.507 29.700 0.010 0.000 1.357 268 E HN 0.461 nan 8.360 nan 0.000 0.455 269 K N 1.210 121.603 120.400 -0.012 0.000 2.412 269 K HA 0.296 4.616 4.320 -0.000 0.000 0.281 269 K C -1.192 175.437 176.600 0.049 0.000 1.027 269 K CA -0.111 56.188 56.287 0.021 0.000 0.989 269 K CB 1.068 33.581 32.500 0.021 0.000 0.935 269 K HN 0.405 nan 8.250 nan 0.000 0.475 270 V N 4.386 124.365 119.914 0.108 0.000 2.709 270 V HA 0.114 4.234 4.120 -0.000 0.000 0.308 270 V C 0.398 176.629 176.094 0.228 0.000 1.062 270 V CA -0.617 61.765 62.300 0.136 0.000 0.901 270 V CB 1.938 33.821 31.823 0.100 0.000 1.003 270 V HN 0.796 nan 8.190 nan 0.000 0.425 271 D N 2.780 123.280 120.400 0.167 0.000 2.240 271 D HA 0.294 4.934 4.640 -0.000 0.000 0.206 271 D C 0.475 176.930 176.300 0.258 0.000 0.963 271 D CA 1.108 55.206 54.000 0.163 0.000 0.863 271 D CB 1.076 41.950 40.800 0.124 0.000 0.973 271 D HN 0.637 nan 8.370 nan 0.000 0.501 272 A N 0.241 123.209 122.820 0.246 0.000 2.589 272 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 272 A C -1.430 176.152 177.584 -0.004 0.000 1.062 272 A CA -0.583 51.582 52.037 0.213 0.000 0.686 272 A CB 1.328 20.474 19.000 0.242 0.000 1.282 272 A HN 0.005 nan 8.150 nan 0.000 0.404 273 I N 2.147 122.663 120.570 -0.091 0.000 2.436 273 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 273 I C -0.888 175.083 176.117 -0.243 0.000 1.010 273 I CA -0.356 60.788 61.300 -0.260 0.000 1.098 273 I CB 1.777 39.505 38.000 -0.453 0.000 1.266 273 I HN 0.485 nan 8.210 nan 0.000 0.434 274 I N 7.139 127.542 120.570 -0.277 0.000 2.354 274 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 274 I C -0.464 175.502 176.117 -0.252 0.000 1.007 274 I CA -0.601 60.539 61.300 -0.267 0.000 1.167 274 I CB 1.358 39.136 38.000 -0.371 0.000 1.320 274 I HN 0.340 nan 8.210 nan 0.000 0.458 275 L N 6.128 127.223 121.223 -0.214 0.000 2.342 275 L HA 0.204 4.544 4.340 -0.000 0.000 0.285 275 L C -0.063 176.571 176.870 -0.394 0.000 1.095 275 L CA -0.204 54.517 54.840 -0.198 0.000 0.843 275 L CB 0.409 42.439 42.059 -0.047 0.000 1.201 275 L HN 0.702 nan 8.230 nan 0.000 0.445 276 C N 1.791 120.931 119.300 -0.266 0.000 2.694 276 C HA 0.182 4.642 4.460 -0.000 0.000 0.517 276 C C 1.652 176.584 174.990 -0.097 0.000 1.184 276 C CA -0.339 58.530 59.018 -0.248 0.000 1.476 276 C CB -1.609 26.039 27.740 -0.153 0.000 1.743 276 C HN 0.878 nan 8.230 nan 0.000 0.612 277 T N -2.304 112.199 114.554 -0.085 0.000 3.085 277 T HA 0.510 4.860 4.350 -0.000 0.000 0.264 277 T C 0.940 175.814 174.700 0.288 0.000 1.019 277 T CA 0.559 62.763 62.100 0.174 0.000 0.910 277 T CB 0.378 69.398 68.868 0.255 0.000 1.059 277 T HN 1.051 nan 8.240 nan 0.000 0.542 278 G N 0.813 109.708 108.800 0.158 0.000 2.582 278 G HA2 0.042 4.002 3.960 -0.000 0.000 0.222 278 G HA3 0.042 4.002 3.960 -0.000 0.000 0.222 278 G C -1.308 173.502 174.900 -0.150 0.000 1.311 278 G CA -0.882 44.304 45.100 0.144 0.000 0.915 278 G HN 0.409 nan 8.290 nan 0.000 0.528 279 Y N -0.615 119.886 120.300 0.335 0.000 2.609 279 Y HA 0.736 5.286 4.550 -0.000 0.000 0.342 279 Y C 0.818 176.821 175.900 0.171 0.000 1.058 279 Y CA -0.578 57.657 58.100 0.224 0.000 1.055 279 Y CB 1.896 40.506 38.460 0.249 0.000 1.292 279 Y HN 0.831 nan 8.280 nan 0.000 0.476 280 I N -1.243 119.470 120.570 0.238 0.000 2.797 280 I HA 0.569 4.739 4.170 -0.000 0.000 0.307 280 I C -1.134 175.032 176.117 0.082 0.000 1.033 280 I CA -0.956 60.443 61.300 0.165 0.000 1.071 280 I CB 1.976 40.040 38.000 0.106 0.000 1.255 280 I HN 0.617 nan 8.210 nan 0.000 0.445 281 H N 3.426 122.479 119.070 -0.029 0.000 2.944 281 H HA 0.354 4.910 4.556 -0.000 0.000 0.278 281 H C -1.024 174.093 175.328 -0.352 0.000 1.083 281 H CA 0.563 56.495 56.048 -0.192 0.000 1.479 281 H CB -0.188 29.537 29.762 -0.061 0.000 1.486 281 H HN 0.525 nan 8.280 nan 0.000 0.493 282 H N 3.755 122.375 119.070 -0.751 0.000 2.823 282 H HA 0.278 4.834 4.556 -0.000 0.000 0.332 282 H C -1.589 173.203 175.328 -0.893 0.000 0.980 282 H CA -1.221 54.483 56.048 -0.573 0.000 1.286 282 H CB 0.071 29.670 29.762 -0.272 0.000 1.541 282 H HN 0.445 nan 8.280 nan 0.000 0.521 283 F N 7.155 126.823 119.950 -0.470 0.000 2.564 283 F HA 0.300 4.827 4.527 0.000 0.000 0.361 283 F C -1.784 173.484 175.800 -0.886 0.000 1.161 283 F CA -2.011 55.520 58.000 -0.781 0.000 1.198 283 F CB 1.499 40.104 39.000 -0.659 0.000 1.424 283 F HN 0.471 nan 8.300 nan 0.000 0.517 284 P HA -0.145 nan 4.420 nan 0.000 0.226 284 P C 1.047 178.237 177.300 -0.184 0.000 1.153 284 P CA 1.094 63.966 63.100 -0.379 0.000 0.777 284 P CB -0.230 31.334 31.700 -0.227 0.000 0.794 285 F N -2.555 117.392 119.950 -0.004 0.000 2.732 285 F HA 0.389 4.916 4.527 -0.000 0.000 0.303 285 F C 0.285 176.169 175.800 0.140 0.000 1.110 285 F CA -0.619 57.414 58.000 0.055 0.000 1.355 285 F CB -0.521 38.506 39.000 0.045 0.000 1.081 285 F HN -0.305 nan 8.300 nan 0.000 0.565 286 L N 1.781 122.934 121.223 -0.117 0.000 2.362 286 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 286 L C -0.529 176.318 176.870 -0.039 0.000 0.998 286 L CA -1.211 53.578 54.840 -0.086 0.000 0.820 286 L CB 1.185 43.047 42.059 -0.328 0.000 1.270 286 L HN -0.020 nan 8.230 nan 0.000 0.415 287 N N 1.138 119.863 118.700 0.042 0.000 2.327 287 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 287 N C 0.529 176.026 175.510 -0.021 0.000 1.281 287 N CA -0.445 52.628 53.050 0.039 0.000 0.942 287 N CB 0.553 39.099 38.487 0.100 0.000 1.199 287 N HN 0.446 nan 8.380 nan 0.000 0.532 288 D N -0.111 120.300 120.400 0.018 0.000 2.218 288 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 288 D C 1.010 177.358 176.300 0.080 0.000 0.976 288 D CA 0.965 54.989 54.000 0.039 0.000 0.853 288 D CB -0.172 40.661 40.800 0.055 0.000 0.939 288 D HN 0.584 nan 8.370 nan 0.000 0.481 289 D N -0.070 120.373 120.400 0.071 0.000 2.312 289 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 289 D C 1.789 178.203 176.300 0.190 0.000 0.964 289 D CA 0.453 54.537 54.000 0.139 0.000 0.877 289 D CB -0.254 40.608 40.800 0.102 0.000 0.924 289 D HN 0.296 nan 8.370 nan 0.000 0.515 290 L N -0.974 120.159 121.223 -0.150 0.000 2.701 290 L HA 0.222 4.562 4.340 -0.000 0.000 0.238 290 L C 1.215 177.331 176.870 -1.257 0.000 1.106 290 L CA -0.430 53.932 54.840 -0.798 0.000 0.898 290 L CB 0.512 42.000 42.059 -0.952 0.000 1.188 290 L HN -0.185 nan 8.230 nan 0.000 0.508 291 R N 1.761 121.894 120.500 -0.612 0.000 2.221 291 R HA 0.322 4.662 4.340 -0.000 0.000 0.327 291 R C -0.740 175.335 176.300 -0.374 0.000 1.033 291 R CA -0.659 55.146 56.100 -0.491 0.000 0.887 291 R CB 1.109 31.305 30.300 -0.173 0.000 1.057 291 R HN -0.064 nan 8.270 nan 0.000 0.455 292 L N 5.584 126.498 121.223 -0.516 0.000 2.319 292 L HA 0.282 4.622 4.340 -0.000 0.000 0.280 292 L C -1.244 175.648 176.870 0.038 0.000 1.099 292 L CA 0.104 54.798 54.840 -0.244 0.000 0.828 292 L CB 1.474 43.081 42.059 -0.754 0.000 1.150 292 L HN 0.359 nan 8.230 nan 0.000 0.442 293 V N 5.299 125.242 119.914 0.050 0.000 2.407 293 V HA 0.724 4.844 4.120 -0.000 0.000 0.291 293 V C 0.009 176.057 176.094 -0.076 0.000 1.018 293 V CA -0.191 62.125 62.300 0.028 0.000 0.842 293 V CB 1.310 33.163 31.823 0.050 0.000 0.996 293 V HN 0.955 nan 8.190 nan 0.000 0.426 294 T N 3.806 118.252 114.554 -0.180 0.000 2.827 294 T HA 0.333 4.683 4.350 -0.000 0.000 0.328 294 T C -1.336 173.205 174.700 -0.266 0.000 1.598 294 T CA -0.769 61.172 62.100 -0.264 0.000 1.043 294 T CB 1.572 70.181 68.868 -0.431 0.000 1.447 294 T HN 0.773 nan 8.240 nan 0.000 0.491 295 N N 2.385 120.992 118.700 -0.155 0.000 2.463 295 N HA 0.247 4.987 4.740 -0.000 0.000 0.270 295 N C -0.339 175.149 175.510 -0.037 0.000 1.205 295 N CA -0.538 52.477 53.050 -0.058 0.000 0.974 295 N CB 0.175 38.646 38.487 -0.027 0.000 1.197 295 N HN 0.606 nan 8.380 nan 0.000 0.504 296 N N -0.134 118.647 118.700 0.135 0.000 2.438 296 N HA 0.080 4.820 4.740 -0.000 0.000 0.267 296 N C -0.647 174.968 175.510 0.176 0.000 1.222 296 N CA -0.107 53.082 53.050 0.232 0.000 0.930 296 N CB 0.096 38.817 38.487 0.391 0.000 1.083 296 N HN 0.689 nan 8.380 nan 0.000 0.476 297 R N 1.935 122.518 120.500 0.138 0.000 2.728 297 R HA 0.259 4.599 4.340 -0.000 0.000 0.274 297 R C -0.043 176.352 176.300 0.159 0.000 1.030 297 R CA -0.871 55.315 56.100 0.144 0.000 0.876 297 R CB 0.207 30.553 30.300 0.076 0.000 1.259 297 R HN 0.253 nan 8.270 nan 0.000 0.468 298 L N -0.327 121.002 121.223 0.177 0.000 2.201 298 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 298 L C 0.426 177.476 176.870 0.300 0.000 1.105 298 L CA 1.146 56.121 54.840 0.224 0.000 0.775 298 L CB -0.016 42.123 42.059 0.135 0.000 0.913 298 L HN 0.464 nan 8.230 nan 0.000 0.440 299 W N 1.671 122.982 121.300 0.017 0.000 2.481 299 W HA 0.306 4.966 4.660 -0.000 0.000 0.285 299 W C -2.864 173.634 176.519 -0.034 0.000 1.017 299 W CA -1.927 55.416 57.345 -0.003 0.000 1.499 299 W CB 1.246 30.770 29.460 0.106 0.000 1.381 299 W HN -0.209 nan 8.180 nan 0.000 0.390 300 P HA 0.022 nan 4.420 nan 0.000 0.271 300 P C -0.116 176.886 177.300 -0.497 0.000 1.216 300 P CA -0.039 62.825 63.100 -0.393 0.000 0.776 300 P CB 1.031 32.490 31.700 -0.401 0.000 0.881 301 L N 3.497 124.596 121.223 -0.208 0.000 2.466 301 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 301 L C 1.067 177.857 176.870 -0.134 0.000 1.189 301 L CA 0.595 55.381 54.840 -0.090 0.000 0.813 301 L CB -0.730 41.325 42.059 -0.006 0.000 1.118 301 L HN 0.470 nan 8.230 nan 0.000 0.471 302 N N 0.159 118.801 118.700 -0.096 0.000 2.948 302 N HA -0.199 4.541 4.740 -0.000 0.000 0.239 302 N C -1.201 174.224 175.510 -0.141 0.000 0.954 302 N CA 1.008 53.942 53.050 -0.194 0.000 0.941 302 N CB -1.144 37.133 38.487 -0.351 0.000 1.101 302 N HN 0.393 nan 8.380 nan 0.000 0.579 303 L N 1.023 122.197 121.223 -0.082 0.000 2.318 303 L HA 0.360 4.700 4.340 -0.000 0.000 0.277 303 L C -0.189 176.716 176.870 0.058 0.000 1.008 303 L CA -0.949 53.886 54.840 -0.008 0.000 0.846 303 L CB 0.797 42.759 42.059 -0.162 0.000 1.220 303 L HN 0.095 nan 8.230 nan 0.000 0.423 304 Y N 5.596 125.942 120.300 0.076 0.000 2.465 304 Y HA 0.035 4.585 4.550 0.000 0.000 0.331 304 Y C 0.917 176.922 175.900 0.175 0.000 1.102 304 Y CA -0.266 57.923 58.100 0.149 0.000 1.358 304 Y CB 0.348 38.897 38.460 0.149 0.000 1.213 304 Y HN 0.517 nan 8.280 nan 0.000 0.525 305 K N 4.078 124.206 120.400 -0.453 0.000 3.130 305 K HA -0.240 4.080 4.320 -0.000 0.000 0.282 305 K C 0.947 177.521 176.600 -0.042 0.000 1.145 305 K CA 1.048 57.144 56.287 -0.318 0.000 0.831 305 K CB -1.994 30.105 32.500 -0.668 0.000 1.226 305 K HN 1.425 nan 8.250 nan 0.000 0.478 306 G N -0.896 107.761 108.800 -0.239 0.000 2.184 306 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 306 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 306 G C 0.570 175.449 174.900 -0.036 0.000 0.975 306 G CA 1.257 46.078 45.100 -0.464 0.000 0.642 306 G HN 0.966 nan 8.290 nan 0.000 0.536 307 V N -3.017 116.991 119.914 0.156 0.000 3.305 307 V HA 0.564 4.684 4.120 -0.000 0.000 0.247 307 V C 0.917 177.270 176.094 0.431 0.000 1.426 307 V CA 0.897 63.400 62.300 0.338 0.000 1.162 307 V CB 0.675 32.750 31.823 0.419 0.000 0.961 307 V HN 0.519 nan 8.190 nan 0.000 0.449 308 V N 2.621 122.775 119.914 0.399 0.000 2.498 308 V HA 0.252 4.371 4.120 -0.000 0.000 0.279 308 V C -0.127 176.130 176.094 0.271 0.000 1.048 308 V CA -0.521 61.935 62.300 0.261 0.000 0.967 308 V CB 1.167 33.195 31.823 0.343 0.000 0.988 308 V HN 0.647 nan 8.190 nan 0.000 0.473 309 W N 4.934 126.245 121.300 0.018 0.000 2.446 309 W HA 0.173 4.833 4.660 -0.000 0.000 0.316 309 W C 0.705 177.239 176.519 0.026 0.000 1.376 309 W CA -0.422 56.979 57.345 0.094 0.000 1.300 309 W CB 0.763 30.328 29.460 0.174 0.000 1.351 309 W HN 0.824 nan 8.180 nan 0.000 0.530 310 E N 2.445 122.377 120.200 -0.446 0.000 2.150 310 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 310 E C 1.275 177.615 176.600 -0.434 0.000 0.985 310 E CA 1.247 57.435 56.400 -0.352 0.000 0.814 310 E CB 0.221 29.769 29.700 -0.254 0.000 0.752 310 E HN 0.452 nan 8.360 nan 0.000 0.466 311 D N 0.435 120.363 120.400 -0.787 0.000 2.219 311 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 311 D C 0.481 176.683 176.300 -0.163 0.000 0.970 311 D CA 0.919 54.659 54.000 -0.433 0.000 0.851 311 D CB 0.049 40.629 40.800 -0.365 0.000 0.943 311 D HN -0.016 nan 8.370 nan 0.000 0.488 312 N N -0.639 118.055 118.700 -0.011 0.000 2.594 312 N HA 0.134 4.874 4.740 -0.000 0.000 0.280 312 N C -2.625 172.955 175.510 0.117 0.000 1.156 312 N CA -1.395 51.682 53.050 0.044 0.000 0.831 312 N CB 2.063 40.572 38.487 0.037 0.000 1.379 312 N HN -0.288 nan 8.380 nan 0.000 0.536 313 P HA 0.159 nan 4.420 nan 0.000 0.249 313 P C 0.225 177.495 177.300 -0.051 0.000 1.241 313 P CA 0.651 63.731 63.100 -0.034 0.000 0.781 313 P CB 0.264 31.966 31.700 0.005 0.000 1.088 314 K N -1.563 118.901 120.400 0.107 0.000 2.374 314 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 314 K C 0.067 176.824 176.600 0.263 0.000 1.023 314 K CA -0.080 56.427 56.287 0.367 0.000 1.103 314 K CB 0.057 32.791 32.500 0.391 0.000 0.848 314 K HN 0.122 nan 8.250 nan 0.000 0.528 315 F N 0.744 120.580 119.950 -0.189 0.000 2.469 315 F HA 0.433 4.960 4.527 -0.000 0.000 0.332 315 F C -0.779 174.691 175.800 -0.551 0.000 1.103 315 F CA -1.082 56.732 58.000 -0.310 0.000 0.979 315 F CB 0.842 39.693 39.000 -0.249 0.000 1.137 315 F HN -0.238 nan 8.300 nan 0.000 0.463 316 F N 3.998 123.684 119.950 -0.440 0.000 2.577 316 F HA 0.515 5.042 4.527 -0.000 0.000 0.318 316 F C -1.373 174.188 175.800 -0.398 0.000 1.065 316 F CA -1.068 56.833 58.000 -0.165 0.000 0.929 316 F CB 1.604 40.530 39.000 -0.124 0.000 1.237 316 F HN 0.248 nan 8.300 nan 0.000 0.468 317 Y N 2.664 123.077 120.300 0.187 0.000 2.376 317 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 317 Y C -0.472 175.511 175.900 0.138 0.000 0.965 317 Y CA -1.010 57.156 58.100 0.109 0.000 1.078 317 Y CB 1.565 40.087 38.460 0.104 0.000 1.193 317 Y HN 0.187 nan 8.280 nan 0.000 0.452 318 I N 2.116 122.837 120.570 0.251 0.000 2.441 318 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 318 I C 0.942 177.184 176.117 0.208 0.000 0.994 318 I CA -0.599 60.828 61.300 0.212 0.000 1.144 318 I CB 1.138 39.203 38.000 0.109 0.000 1.314 318 I HN 0.910 nan 8.210 nan 0.000 0.445 319 G N 5.349 114.325 108.800 0.293 0.000 2.148 319 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 319 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 319 G C 0.759 175.893 174.900 0.389 0.000 0.981 319 G CA -0.015 45.295 45.100 0.351 0.000 0.670 319 G HN 0.442 nan 8.290 nan 0.000 0.528 320 M N -0.318 119.450 119.600 0.280 0.000 2.506 320 M HA 0.157 4.637 4.480 -0.000 0.000 0.260 320 M C 1.401 177.663 176.300 -0.063 0.000 1.104 320 M CA 0.726 56.109 55.300 0.139 0.000 1.112 320 M CB -0.656 32.000 32.600 0.093 0.000 1.401 320 M HN 0.401 nan 8.290 nan 0.000 0.473 321 Q N 1.190 121.040 119.800 0.082 0.000 2.432 321 Q HA 0.035 4.375 4.340 -0.000 0.000 0.264 321 Q C 0.020 176.195 176.000 0.292 0.000 1.035 321 Q CA 0.249 56.116 55.803 0.106 0.000 0.908 321 Q CB 0.055 28.881 28.738 0.147 0.000 1.280 321 Q HN 0.073 nan 8.270 nan 0.000 0.455 322 D N 0.957 121.554 120.400 0.328 0.000 2.478 322 D HA -0.095 4.545 4.640 -0.000 0.000 0.234 322 D C -0.767 175.862 176.300 0.549 0.000 1.154 322 D CA 0.488 54.799 54.000 0.518 0.000 0.874 322 D CB 0.576 41.682 40.800 0.510 0.000 1.198 322 D HN 0.309 nan 8.370 nan 0.000 0.455 323 Q N 2.832 122.933 119.800 0.501 0.000 2.462 323 Q HA 0.195 4.535 4.340 -0.000 0.000 0.247 323 Q C -0.072 176.057 176.000 0.214 0.000 1.044 323 Q CA -0.632 55.404 55.803 0.390 0.000 0.803 323 Q CB 0.978 29.934 28.738 0.363 0.000 1.190 323 Q HN 0.600 nan 8.270 nan 0.000 0.507 324 W N 0.530 121.879 121.300 0.081 0.000 2.539 324 W HA 0.062 4.722 4.660 -0.000 0.000 0.299 324 W C 0.194 176.664 176.519 -0.081 0.000 1.165 324 W CA 0.081 57.371 57.345 -0.090 0.000 1.400 324 W CB 0.069 29.349 29.460 -0.301 0.000 1.123 324 W HN 0.461 nan 8.180 nan 0.000 0.533 325 Y N 1.314 121.798 120.300 0.308 0.000 2.304 325 Y HA 0.203 4.753 4.550 -0.000 0.000 0.327 325 Y C 1.552 177.444 175.900 -0.014 0.000 1.209 325 Y CA 0.267 58.506 58.100 0.232 0.000 1.299 325 Y CB 1.138 39.748 38.460 0.250 0.000 1.249 325 Y HN -0.132 nan 8.280 nan 0.000 0.519 326 S N 0.828 116.478 115.700 -0.083 0.000 3.248 326 S HA 0.083 4.553 4.470 -0.000 0.000 0.173 326 S C 1.395 175.383 174.600 -1.020 0.000 0.749 326 S CA -0.089 57.777 58.200 -0.557 0.000 0.898 326 S CB -0.518 62.367 63.200 -0.525 0.000 1.027 326 S HN 0.402 nan 8.310 nan 0.000 0.781 327 F N 3.860 123.576 119.950 -0.390 0.000 2.087 327 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 327 F C 2.537 178.240 175.800 -0.160 0.000 1.100 327 F CA 1.376 59.259 58.000 -0.194 0.000 1.226 327 F CB -1.530 37.387 39.000 -0.139 0.000 0.983 327 F HN 0.296 nan 8.300 nan 0.000 0.479 328 N N 0.119 118.820 118.700 0.001 0.000 2.149 328 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 328 N C 1.988 177.445 175.510 -0.088 0.000 1.019 328 N CA 1.556 54.572 53.050 -0.058 0.000 0.857 328 N CB -0.617 37.810 38.487 -0.101 0.000 0.997 328 N HN 0.380 nan 8.380 nan 0.000 0.426 329 M N -0.015 119.510 119.600 -0.125 0.000 2.132 329 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 329 M C 1.256 177.559 176.300 0.005 0.000 1.065 329 M CA 1.417 56.656 55.300 -0.101 0.000 1.122 329 M CB -0.027 32.552 32.600 -0.036 0.000 1.365 329 M HN -0.111 nan 8.290 nan 0.000 0.411 330 F N 1.000 121.033 119.950 0.138 0.000 2.134 330 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 330 F C 2.072 177.918 175.800 0.077 0.000 1.097 330 F CA 1.052 59.139 58.000 0.144 0.000 1.264 330 F CB -1.658 37.474 39.000 0.220 0.000 1.001 330 F HN 0.208 nan 8.300 nan 0.000 0.479 331 D N 0.320 120.820 120.400 0.166 0.000 2.104 331 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 331 D C 2.374 178.469 176.300 -0.342 0.000 0.994 331 D CA 1.657 55.600 54.000 -0.097 0.000 0.830 331 D CB -0.664 39.863 40.800 -0.454 0.000 0.959 331 D HN 0.221 nan 8.370 nan 0.000 0.452 332 A N 0.486 123.046 122.820 -0.433 0.000 1.930 332 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 332 A C 2.118 179.649 177.584 -0.087 0.000 1.175 332 A CA 1.402 53.206 52.037 -0.388 0.000 0.627 332 A CB -0.531 18.274 19.000 -0.326 0.000 0.815 332 A HN 0.227 nan 8.150 nan 0.000 0.443 333 Q N -0.650 119.157 119.800 0.011 0.000 2.046 333 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 333 Q C 2.464 178.561 176.000 0.162 0.000 0.975 333 Q CA 1.395 57.279 55.803 0.136 0.000 0.836 333 Q CB -0.379 28.485 28.738 0.211 0.000 0.896 333 Q HN 0.670 nan 8.270 nan 0.000 0.428 334 A N 0.468 123.376 122.820 0.146 0.000 1.933 334 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 334 A C 1.749 179.327 177.584 -0.010 0.000 1.175 334 A CA 0.884 52.955 52.037 0.057 0.000 0.628 334 A CB -0.969 18.095 19.000 0.107 0.000 0.814 334 A HN 0.548 nan 8.150 nan 0.000 0.444 335 W N -1.529 119.662 121.300 -0.182 0.000 2.388 335 W HA -0.183 4.477 4.660 -0.000 0.000 0.294 335 W C 2.179 178.616 176.519 -0.137 0.000 1.212 335 W CA 1.532 58.773 57.345 -0.174 0.000 1.271 335 W CB -0.414 28.987 29.460 -0.098 0.000 1.126 335 W HN 0.598 nan 8.180 nan 0.000 0.535 336 Y N 1.202 121.535 120.300 0.056 0.000 2.145 336 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 336 Y C 2.420 178.275 175.900 -0.075 0.000 1.145 336 Y CA 2.359 60.460 58.100 0.002 0.000 1.148 336 Y CB -0.930 37.533 38.460 0.005 0.000 0.981 336 Y HN -0.130 nan 8.280 nan 0.000 0.507 337 A N 1.380 124.043 122.820 -0.261 0.000 1.908 337 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 337 A C 2.288 179.460 177.584 -0.687 0.000 1.181 337 A CA 2.217 53.924 52.037 -0.551 0.000 0.627 337 A CB -0.833 17.855 19.000 -0.521 0.000 0.818 337 A HN 0.671 nan 8.150 nan 0.000 0.445 338 R N -0.293 119.806 120.500 -0.670 0.000 2.105 338 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 338 R C 1.237 177.212 176.300 -0.542 0.000 1.135 338 R CA 1.937 57.536 56.100 -0.835 0.000 0.967 338 R CB -0.798 28.575 30.300 -1.544 0.000 0.861 338 R HN 0.308 nan 8.270 nan 0.000 0.442 339 D N 0.482 120.623 120.400 -0.431 0.000 2.144 339 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 339 D C 1.971 178.115 176.300 -0.260 0.000 0.978 339 D CA 1.405 55.240 54.000 -0.276 0.000 0.833 339 D CB -0.119 40.590 40.800 -0.151 0.000 0.961 339 D HN 0.199 nan 8.370 nan 0.000 0.470 340 V N 0.143 119.834 119.914 -0.372 0.000 2.358 340 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 340 V C 2.045 178.026 176.094 -0.189 0.000 1.047 340 V CA 1.194 63.358 62.300 -0.227 0.000 1.035 340 V CB -0.446 31.281 31.823 -0.159 0.000 0.658 340 V HN 0.132 nan 8.190 nan 0.000 0.452 341 I N -0.180 120.174 120.570 -0.360 0.000 2.226 341 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 341 I C 2.618 178.552 176.117 -0.304 0.000 1.100 341 I CA 2.372 63.356 61.300 -0.527 0.000 1.374 341 I CB -0.212 37.439 38.000 -0.580 0.000 1.057 341 I HN 0.292 nan 8.210 nan 0.000 0.413 342 M N -0.174 119.316 119.600 -0.183 0.000 2.659 342 M HA 0.052 4.532 4.480 -0.000 0.000 0.243 342 M C 1.492 177.763 176.300 -0.048 0.000 1.111 342 M CA 0.952 56.204 55.300 -0.080 0.000 1.070 342 M CB 0.032 32.589 32.600 -0.072 0.000 1.525 342 M HN 0.514 nan 8.290 nan 0.000 0.517 343 G N 0.614 109.384 108.800 -0.051 0.000 2.179 343 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 343 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 343 G C 0.975 175.874 174.900 -0.001 0.000 0.977 343 G CA 0.493 45.591 45.100 -0.002 0.000 0.641 343 G HN 0.455 nan 8.290 nan 0.000 0.533 344 R N -0.587 119.898 120.500 -0.025 0.000 2.148 344 R HA 0.229 4.569 4.340 -0.000 0.000 0.227 344 R C 0.765 177.076 176.300 0.018 0.000 1.103 344 R CA 0.890 56.986 56.100 -0.006 0.000 0.983 344 R CB -0.012 30.276 30.300 -0.022 0.000 0.874 344 R HN 0.435 nan 8.270 nan 0.000 0.451 345 L N 1.700 122.929 121.223 0.010 0.000 2.345 345 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 345 L C -2.498 174.416 176.870 0.073 0.000 0.999 345 L CA -2.260 52.616 54.840 0.060 0.000 0.849 345 L CB 1.996 44.103 42.059 0.080 0.000 1.220 345 L HN -0.247 nan 8.230 nan 0.000 0.422 346 P HA 0.261 nan 4.420 nan 0.000 0.284 346 P C -0.741 176.628 177.300 0.114 0.000 1.253 346 P CA -0.584 62.569 63.100 0.089 0.000 0.800 346 P CB 0.900 32.644 31.700 0.073 0.000 0.961 347 L N 5.054 126.338 121.223 0.102 0.000 2.417 347 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 347 L C -1.550 175.328 176.870 0.013 0.000 1.158 347 L CA -1.560 53.327 54.840 0.078 0.000 0.819 347 L CB -0.969 41.124 42.059 0.056 0.000 1.112 347 L HN 0.382 nan 8.230 nan 0.000 0.458 348 P HA 0.264 nan 4.420 nan 0.000 0.279 348 P C -0.661 176.579 177.300 -0.099 0.000 1.282 348 P CA -0.617 62.442 63.100 -0.068 0.000 0.788 348 P CB 0.316 31.956 31.700 -0.100 0.000 1.139 349 S N -0.780 114.879 115.700 -0.067 0.000 2.589 349 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 349 S C 1.256 175.799 174.600 -0.095 0.000 1.342 349 S CA -0.299 57.865 58.200 -0.061 0.000 1.005 349 S CB 0.500 63.680 63.200 -0.033 0.000 0.909 349 S HN 0.460 nan 8.310 nan 0.000 0.555 350 K N 0.678 121.031 120.400 -0.078 0.000 2.097 350 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 350 K C 2.086 178.645 176.600 -0.068 0.000 1.049 350 K CA 1.782 58.017 56.287 -0.088 0.000 0.933 350 K CB -0.320 32.137 32.500 -0.072 0.000 0.717 350 K HN 0.796 nan 8.250 nan 0.000 0.442 351 E N 0.444 120.617 120.200 -0.044 0.000 2.058 351 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 351 E C 1.849 178.441 176.600 -0.012 0.000 0.997 351 E CA 1.698 58.084 56.400 -0.023 0.000 0.801 351 E CB 0.093 29.784 29.700 -0.014 0.000 0.746 351 E HN 0.362 nan 8.360 nan 0.000 0.450 352 E N 0.186 120.372 120.200 -0.024 0.000 2.077 352 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 352 E C 2.157 178.764 176.600 0.012 0.000 0.989 352 E CA 1.178 57.577 56.400 -0.001 0.000 0.800 352 E CB -0.146 29.550 29.700 -0.007 0.000 0.746 352 E HN 0.308 nan 8.360 nan 0.000 0.452 353 M N 0.653 120.190 119.600 -0.106 0.000 2.082 353 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 353 M C 2.259 178.645 176.300 0.144 0.000 1.069 353 M CA 1.516 56.755 55.300 -0.102 0.000 1.102 353 M CB -0.299 32.123 32.600 -0.297 0.000 1.336 353 M HN -0.109 nan 8.290 nan 0.000 0.404 354 K N 0.339 120.778 120.400 0.065 0.000 2.148 354 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 354 K C 1.932 178.600 176.600 0.114 0.000 1.050 354 K CA 1.416 57.754 56.287 0.084 0.000 0.942 354 K CB -0.348 32.167 32.500 0.025 0.000 0.724 354 K HN 0.340 nan 8.250 nan 0.000 0.446 355 A N 0.412 123.292 122.820 0.099 0.000 1.897 355 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 355 A C 1.919 179.583 177.584 0.134 0.000 1.181 355 A CA 1.857 53.948 52.037 0.090 0.000 0.620 355 A CB -0.676 18.360 19.000 0.061 0.000 0.821 355 A HN 0.391 nan 8.150 nan 0.000 0.443 356 D N -0.384 120.143 120.400 0.212 0.000 2.104 356 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 356 D C 2.084 178.604 176.300 0.367 0.000 0.994 356 D CA 1.824 56.008 54.000 0.307 0.000 0.830 356 D CB 0.040 41.120 40.800 0.467 0.000 0.959 356 D HN 0.350 nan 8.370 nan 0.000 0.452 357 S N -0.571 115.365 115.700 0.394 0.000 2.402 357 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 357 S C 1.857 176.659 174.600 0.337 0.000 1.021 357 S CA 0.909 59.400 58.200 0.485 0.000 0.974 357 S CB -0.296 63.194 63.200 0.483 0.000 0.800 357 S HN 0.381 nan 8.310 nan 0.000 0.484 358 M N 1.604 121.325 119.600 0.201 0.000 2.132 358 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 358 M C 2.169 178.483 176.300 0.022 0.000 1.065 358 M CA 1.495 56.862 55.300 0.112 0.000 1.122 358 M CB -0.382 32.262 32.600 0.074 0.000 1.365 358 M HN 0.343 nan 8.290 nan 0.000 0.411 359 A N 0.026 122.837 122.820 -0.014 0.000 1.883 359 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 359 A C 1.690 179.098 177.584 -0.295 0.000 1.186 359 A CA 1.916 53.861 52.037 -0.154 0.000 0.624 359 A CB -1.579 17.308 19.000 -0.189 0.000 0.822 359 A HN 0.816 nan 8.150 nan 0.000 0.444 360 W N -0.463 120.594 121.300 -0.405 0.000 2.363 360 W HA -0.144 4.516 4.660 -0.000 0.000 0.296 360 W C 2.520 178.631 176.519 -0.680 0.000 1.212 360 W CA 1.767 58.630 57.345 -0.803 0.000 1.260 360 W CB -0.135 28.218 29.460 -1.844 0.000 1.131 360 W HN 0.384 nan 8.180 nan 0.000 0.530 361 R N 1.140 121.495 120.500 -0.241 0.000 2.073 361 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 361 R C 1.659 177.936 176.300 -0.037 0.000 1.120 361 R CA 2.027 58.127 56.100 0.000 0.000 0.967 361 R CB -0.847 29.580 30.300 0.211 0.000 0.862 361 R HN 0.185 nan 8.270 nan 0.000 0.436 362 E N 0.120 120.281 120.200 -0.065 0.000 2.070 362 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 362 E C 1.768 178.302 176.600 -0.109 0.000 1.004 362 E CA 1.850 58.203 56.400 -0.078 0.000 0.805 362 E CB -0.120 29.529 29.700 -0.085 0.000 0.744 362 E HN 0.172 nan 8.360 nan 0.000 0.451 363 K N 1.350 121.663 120.400 -0.145 0.000 2.057 363 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 363 K C 1.958 178.444 176.600 -0.190 0.000 1.050 363 K CA 1.589 57.794 56.287 -0.137 0.000 0.935 363 K CB -0.078 32.339 32.500 -0.140 0.000 0.715 363 K HN 0.069 nan 8.250 nan 0.000 0.439 364 E N 0.374 120.423 120.200 -0.252 0.000 2.118 364 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 364 E C 1.790 178.232 176.600 -0.263 0.000 0.992 364 E CA 1.367 57.489 56.400 -0.462 0.000 0.804 364 E CB -0.111 29.438 29.700 -0.251 0.000 0.741 364 E HN 0.403 nan 8.360 nan 0.000 0.458 365 L N 0.314 121.452 121.223 -0.142 0.000 2.275 365 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 365 L C 2.515 179.326 176.870 -0.098 0.000 1.119 365 L CA 1.007 55.791 54.840 -0.094 0.000 0.790 365 L CB -0.289 41.737 42.059 -0.054 0.000 0.919 365 L HN 0.131 nan 8.230 nan 0.000 0.443 366 T N 0.031 114.515 114.554 -0.117 0.000 2.915 366 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 366 T C 0.737 175.373 174.700 -0.107 0.000 1.071 366 T CA 0.410 62.449 62.100 -0.101 0.000 1.132 366 T CB -0.098 68.708 68.868 -0.103 0.000 0.878 366 T HN -0.123 nan 8.240 nan 0.000 0.479 367 L N 1.435 122.567 121.223 -0.152 0.000 2.410 367 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 367 L C 1.076 177.884 176.870 -0.103 0.000 1.152 367 L CA 0.390 55.139 54.840 -0.152 0.000 0.855 367 L CB 0.928 42.838 42.059 -0.249 0.000 1.129 367 L HN -0.036 nan 8.230 nan 0.000 0.463 368 V N 0.161 120.030 119.914 -0.075 0.000 2.948 368 V HA 0.113 4.233 4.120 -0.000 0.000 0.234 368 V C 0.854 176.930 176.094 -0.030 0.000 1.205 368 V CA 0.796 63.069 62.300 -0.046 0.000 1.234 368 V CB 0.544 32.347 31.823 -0.033 0.000 1.020 368 V HN 0.866 nan 8.190 nan 0.000 0.491 369 T N -1.173 113.366 114.554 -0.025 0.000 2.922 369 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 369 T C 1.246 175.949 174.700 0.005 0.000 1.005 369 T CA 0.204 62.308 62.100 0.006 0.000 1.061 369 T CB 1.851 70.732 68.868 0.021 0.000 1.007 369 T HN 0.297 nan 8.240 nan 0.000 0.502 370 A N 0.787 123.658 122.820 0.085 0.000 1.917 370 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 370 A C 2.245 179.921 177.584 0.153 0.000 1.182 370 A CA 2.047 54.185 52.037 0.168 0.000 0.633 370 A CB -1.167 18.048 19.000 0.357 0.000 0.819 370 A HN 1.056 nan 8.150 nan 0.000 0.448 371 E N -0.240 120.072 120.200 0.188 0.000 2.118 371 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 371 E C 1.838 178.516 176.600 0.129 0.000 0.992 371 E CA 1.519 58.049 56.400 0.216 0.000 0.804 371 E CB -0.145 29.645 29.700 0.149 0.000 0.741 371 E HN 0.768 nan 8.360 nan 0.000 0.458 372 E N -0.346 119.870 120.200 0.028 0.000 2.152 372 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 372 E C 2.067 178.628 176.600 -0.066 0.000 0.983 372 E CA 0.940 57.337 56.400 -0.005 0.000 0.818 372 E CB 0.047 29.724 29.700 -0.038 0.000 0.758 372 E HN 0.355 nan 8.360 nan 0.000 0.467 373 M N -0.592 118.854 119.600 -0.257 0.000 2.123 373 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 373 M C 1.743 177.723 176.300 -0.533 0.000 1.069 373 M CA 1.286 56.241 55.300 -0.574 0.000 1.133 373 M CB -0.212 31.701 32.600 -1.144 0.000 1.356 373 M HN 0.124 nan 8.290 nan 0.000 0.415 374 Y N 0.603 120.720 120.300 -0.305 0.000 2.151 374 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 374 Y C 2.739 178.750 175.900 0.185 0.000 1.166 374 Y CA 1.831 59.948 58.100 0.027 0.000 1.163 374 Y CB -1.312 37.232 38.460 0.140 0.000 0.974 374 Y HN 0.262 nan 8.280 nan 0.000 0.511 375 T N -0.973 113.752 114.554 0.286 0.000 2.821 375 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 375 T C 1.597 176.418 174.700 0.202 0.000 1.046 375 T CA 1.531 63.770 62.100 0.232 0.000 1.139 375 T CB -0.696 68.266 68.868 0.157 0.000 0.871 375 T HN 0.471 nan 8.240 nan 0.000 0.454 376 Y N 1.616 121.941 120.300 0.042 0.000 2.163 376 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 376 Y C 2.736 178.737 175.900 0.169 0.000 1.136 376 Y CA 1.684 59.825 58.100 0.069 0.000 1.147 376 Y CB -0.288 38.164 38.460 -0.013 0.000 0.987 376 Y HN 0.137 nan 8.280 nan 0.000 0.509 377 Q N -0.205 119.745 119.800 0.251 0.000 2.124 377 Q HA -0.097 4.242 4.340 -0.000 0.000 0.202 377 Q C 2.422 178.464 176.000 0.070 0.000 0.977 377 Q CA 1.630 57.572 55.803 0.233 0.000 0.850 377 Q CB -0.600 28.338 28.738 0.334 0.000 0.901 377 Q HN 0.635 nan 8.270 nan 0.000 0.429 378 G N 0.621 109.467 108.800 0.076 0.000 2.446 378 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 378 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 378 G C 0.992 175.839 174.900 -0.087 0.000 1.168 378 G CA 1.154 46.198 45.100 -0.093 0.000 0.771 378 G HN 0.372 nan 8.290 nan 0.000 0.551 379 D N -0.736 119.668 120.400 0.007 0.000 2.144 379 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 379 D C 1.958 178.316 176.300 0.096 0.000 0.978 379 D CA 0.707 54.725 54.000 0.030 0.000 0.833 379 D CB -0.332 40.492 40.800 0.041 0.000 0.961 379 D HN 0.353 nan 8.370 nan 0.000 0.470 380 Y N 1.764 122.017 120.300 -0.078 0.000 2.097 380 Y HA -0.206 4.344 4.550 -0.000 0.000 0.282 380 Y C 2.157 177.929 175.900 -0.213 0.000 1.152 380 Y CA 1.250 59.195 58.100 -0.258 0.000 1.136 380 Y CB -0.646 37.592 38.460 -0.369 0.000 0.975 380 Y HN -0.098 nan 8.280 nan 0.000 0.498 381 I N 0.013 120.318 120.570 -0.442 0.000 2.226 381 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 381 I C 2.508 178.428 176.117 -0.328 0.000 1.100 381 I CA 1.741 62.745 61.300 -0.493 0.000 1.374 381 I CB -0.509 37.284 38.000 -0.344 0.000 1.057 381 I HN 0.242 nan 8.210 nan 0.000 0.413 382 Q N 1.367 121.026 119.800 -0.236 0.000 2.096 382 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 382 Q C 1.982 177.905 176.000 -0.128 0.000 0.982 382 Q CA 1.998 57.699 55.803 -0.170 0.000 0.850 382 Q CB -0.461 28.196 28.738 -0.136 0.000 0.901 382 Q HN 0.415 nan 8.270 nan 0.000 0.422 383 N N -0.455 118.176 118.700 -0.114 0.000 2.149 383 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 383 N C 1.691 177.102 175.510 -0.165 0.000 1.019 383 N CA 1.394 54.397 53.050 -0.079 0.000 0.857 383 N CB -0.082 38.421 38.487 0.027 0.000 0.997 383 N HN 0.363 nan 8.380 nan 0.000 0.426 384 L N 1.472 122.510 121.223 -0.308 0.000 2.027 384 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 384 L C 2.614 179.414 176.870 -0.116 0.000 1.074 384 L CA 1.036 55.694 54.840 -0.303 0.000 0.745 384 L CB -0.611 41.184 42.059 -0.441 0.000 0.898 384 L HN 0.240 nan 8.230 nan 0.000 0.433 385 I N -1.951 118.563 120.570 -0.092 0.000 2.493 385 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 385 I C 1.496 177.640 176.117 0.044 0.000 1.160 385 I CA 1.555 62.870 61.300 0.025 0.000 1.445 385 I CB -0.572 37.500 38.000 0.120 0.000 1.086 385 I HN 0.219 nan 8.210 nan 0.000 0.433 386 D N 1.472 121.875 120.400 0.006 0.000 2.264 386 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 386 D C 2.204 178.535 176.300 0.052 0.000 0.966 386 D CA 1.242 55.255 54.000 0.022 0.000 0.864 386 D CB -0.100 40.703 40.800 0.005 0.000 0.933 386 D HN 0.497 nan 8.370 nan 0.000 0.499 387 M N 0.016 119.656 119.600 0.067 0.000 2.558 387 M HA 0.010 4.490 4.480 -0.000 0.000 0.255 387 M C 0.821 177.213 176.300 0.153 0.000 1.113 387 M CA 0.548 55.919 55.300 0.118 0.000 1.097 387 M CB 0.120 32.813 32.600 0.155 0.000 1.426 387 M HN -0.025 nan 8.290 nan 0.000 0.488 388 T N -3.714 110.937 114.554 0.161 0.000 2.804 388 T HA 0.222 4.572 4.350 -0.000 0.000 0.290 388 T C 0.228 175.042 174.700 0.190 0.000 1.099 388 T CA -0.746 61.478 62.100 0.206 0.000 1.011 388 T CB 1.452 70.514 68.868 0.324 0.000 1.291 388 T HN 0.174 nan 8.240 nan 0.000 0.523 389 D N -0.655 119.883 120.400 0.231 0.000 2.371 389 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 389 D C 0.206 176.591 176.300 0.142 0.000 1.049 389 D CA -0.196 53.910 54.000 0.178 0.000 0.907 389 D CB -0.807 40.100 40.800 0.178 0.000 0.891 389 D HN 0.556 nan 8.370 nan 0.000 0.531 390 Y N 2.497 122.785 120.300 -0.020 0.000 2.526 390 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 390 Y C -1.974 173.835 175.900 -0.153 0.000 1.156 390 Y CA -2.099 55.791 58.100 -0.349 0.000 1.419 390 Y CB 0.568 38.644 38.460 -0.639 0.000 1.250 390 Y HN -0.085 nan 8.280 nan 0.000 0.540 391 P HA 0.060 nan 4.420 nan 0.000 0.276 391 P C -0.662 176.591 177.300 -0.079 0.000 1.243 391 P CA -0.106 62.829 63.100 -0.276 0.000 0.768 391 P CB 1.000 32.495 31.700 -0.341 0.000 0.856 392 S N 2.891 118.603 115.700 0.020 0.000 2.558 392 S HA 0.312 4.782 4.470 -0.000 0.000 0.288 392 S C 0.260 174.946 174.600 0.143 0.000 1.318 392 S CA 0.111 58.347 58.200 0.061 0.000 1.056 392 S CB -0.515 62.673 63.200 -0.020 0.000 0.853 392 S HN 0.453 nan 8.310 nan 0.000 0.505 393 F N -0.147 119.801 119.950 -0.003 0.000 2.691 393 F HA 0.613 5.140 4.527 -0.000 0.000 0.334 393 F C -0.384 175.435 175.800 0.030 0.000 1.107 393 F CA -1.787 56.220 58.000 0.012 0.000 0.991 393 F CB 0.389 39.408 39.000 0.032 0.000 1.400 393 F HN 0.270 nan 8.300 nan 0.000 0.503 394 D N 1.389 121.816 120.400 0.045 0.000 2.435 394 D HA 0.264 4.904 4.640 -0.000 0.000 0.230 394 D C 0.985 177.248 176.300 -0.062 0.000 1.215 394 D CA 0.309 54.288 54.000 -0.035 0.000 0.947 394 D CB 0.139 40.969 40.800 0.051 0.000 1.048 394 D HN 0.619 nan 8.370 nan 0.000 0.512 395 I N 4.272 124.694 120.570 -0.248 0.000 2.233 395 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 395 I C -0.736 175.421 176.117 0.067 0.000 1.093 395 I CA 0.509 61.734 61.300 -0.125 0.000 1.380 395 I CB -0.591 37.240 38.000 -0.282 0.000 1.067 395 I HN 0.323 nan 8.210 nan 0.000 0.413 396 P HA -0.174 nan 4.420 nan 0.000 0.216 396 P C 1.361 178.699 177.300 0.064 0.000 1.150 396 P CA 1.719 64.852 63.100 0.055 0.000 0.837 396 P CB -0.018 31.695 31.700 0.023 0.000 0.786 397 A N -1.031 121.818 122.820 0.049 0.000 1.930 397 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 397 A C 2.135 179.738 177.584 0.031 0.000 1.175 397 A CA 2.099 54.161 52.037 0.043 0.000 0.627 397 A CB -1.783 17.242 19.000 0.042 0.000 0.815 397 A HN 0.161 nan 8.150 nan 0.000 0.443 398 T N 1.003 115.598 114.554 0.068 0.000 2.746 398 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 398 T C 1.796 176.476 174.700 -0.033 0.000 1.039 398 T CA 1.429 63.527 62.100 -0.002 0.000 1.142 398 T CB -0.445 68.545 68.868 0.203 0.000 0.866 398 T HN 0.483 nan 8.240 nan 0.000 0.444 399 N N 1.193 119.996 118.700 0.173 0.000 2.094 399 N HA -0.087 4.652 4.740 -0.000 0.000 0.191 399 N C 1.830 177.391 175.510 0.085 0.000 1.023 399 N CA 1.035 54.213 53.050 0.214 0.000 0.857 399 N CB -0.257 38.383 38.487 0.255 0.000 1.013 399 N HN 0.172 nan 8.380 nan 0.000 0.426 400 K N 0.433 120.863 120.400 0.051 0.000 2.147 400 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 400 K C 1.992 178.592 176.600 0.001 0.000 1.049 400 K CA 0.921 57.228 56.287 0.032 0.000 0.936 400 K CB -0.967 31.552 32.500 0.031 0.000 0.722 400 K HN 0.266 nan 8.250 nan 0.000 0.446 401 T N 0.679 115.188 114.554 -0.076 0.000 2.857 401 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 401 T C 1.606 176.184 174.700 -0.202 0.000 1.048 401 T CA 0.764 62.771 62.100 -0.155 0.000 1.139 401 T CB -0.274 68.416 68.868 -0.296 0.000 0.874 401 T HN -0.009 nan 8.240 nan 0.000 0.455 402 F N 1.119 120.939 119.950 -0.217 0.000 2.126 402 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 402 F C 2.042 177.848 175.800 0.010 0.000 1.096 402 F CA 0.400 58.262 58.000 -0.229 0.000 1.255 402 F CB -0.864 37.597 39.000 -0.897 0.000 0.997 402 F HN 0.068 nan 8.300 nan 0.000 0.479 403 L N 0.057 121.369 121.223 0.148 0.000 2.083 403 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 403 L C 2.253 179.175 176.870 0.085 0.000 1.083 403 L CA 1.639 56.556 54.840 0.129 0.000 0.752 403 L CB -1.033 41.075 42.059 0.082 0.000 0.899 403 L HN 0.186 nan 8.230 nan 0.000 0.433 404 E N -2.093 118.140 120.200 0.055 0.000 2.106 404 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 404 E C 1.961 178.494 176.600 -0.111 0.000 0.984 404 E CA 1.261 57.631 56.400 -0.050 0.000 0.806 404 E CB -0.301 29.444 29.700 0.074 0.000 0.750 404 E HN 0.609 nan 8.360 nan 0.000 0.458 405 W N 2.143 123.394 121.300 -0.081 0.000 2.388 405 W HA -0.122 4.537 4.660 -0.000 0.000 0.294 405 W C 1.713 178.251 176.519 0.031 0.000 1.212 405 W CA 0.979 58.350 57.345 0.043 0.000 1.271 405 W CB 0.083 29.546 29.460 0.004 0.000 1.126 405 W HN -0.214 nan 8.180 nan 0.000 0.535 406 K N -0.332 119.949 120.400 -0.199 0.000 2.026 406 K HA -0.257 4.062 4.320 -0.000 0.000 0.208 406 K C 2.130 178.593 176.600 -0.229 0.000 1.048 406 K CA 1.894 57.948 56.287 -0.389 0.000 0.929 406 K CB -1.373 31.077 32.500 -0.082 0.000 0.713 406 K HN 0.435 nan 8.250 nan 0.000 0.439 407 H N 0.438 119.398 119.070 -0.183 0.000 2.353 407 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 407 H C 1.754 177.031 175.328 -0.086 0.000 1.090 407 H CA 1.668 57.636 56.048 -0.132 0.000 1.327 407 H CB 0.108 29.798 29.762 -0.120 0.000 1.383 407 H HN 0.439 nan 8.280 nan 0.000 0.508 408 H N 0.070 119.073 119.070 -0.112 0.000 2.456 408 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 408 H C 2.378 177.571 175.328 -0.225 0.000 1.079 408 H CA 0.765 56.707 56.048 -0.176 0.000 1.322 408 H CB 0.389 30.096 29.762 -0.093 0.000 1.388 408 H HN 0.294 nan 8.280 nan 0.000 0.538 409 K N 0.680 120.906 120.400 -0.289 0.000 2.057 409 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 409 K C 2.113 178.456 176.600 -0.429 0.000 1.050 409 K CA 0.678 56.628 56.287 -0.562 0.000 0.935 409 K CB 0.161 32.103 32.500 -0.929 0.000 0.715 409 K HN 0.138 nan 8.250 nan 0.000 0.439 410 K N 1.237 121.493 120.400 -0.241 0.000 2.032 410 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 410 K C 1.992 178.465 176.600 -0.211 0.000 1.048 410 K CA 1.625 57.826 56.287 -0.144 0.000 0.927 410 K CB -0.125 32.259 32.500 -0.194 0.000 0.712 410 K HN 0.275 nan 8.250 nan 0.000 0.441 411 E N 0.312 120.349 120.200 -0.273 0.000 2.023 411 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 411 E C 0.760 177.262 176.600 -0.163 0.000 1.003 411 E CA 0.850 57.127 56.400 -0.205 0.000 0.809 411 E CB 0.028 29.634 29.700 -0.156 0.000 0.755 411 E HN 0.078 nan 8.360 nan 0.000 0.449 412 N N -0.515 118.092 118.700 -0.155 0.000 2.571 412 N HA 0.033 4.773 4.740 -0.000 0.000 0.286 412 N C -0.292 175.094 175.510 -0.207 0.000 1.138 412 N CA -0.177 52.770 53.050 -0.171 0.000 0.859 412 N CB 1.244 39.674 38.487 -0.094 0.000 1.414 412 N HN -0.036 nan 8.380 nan 0.000 0.529 413 I N 3.152 123.487 120.570 -0.393 0.000 2.454 413 I HA -0.018 4.152 4.170 -0.000 0.000 0.254 413 I C 1.446 177.440 176.117 -0.204 0.000 1.156 413 I CA 1.385 62.389 61.300 -0.494 0.000 1.433 413 I CB 0.158 37.580 38.000 -0.963 0.000 1.082 413 I HN 0.600 nan 8.210 nan 0.000 0.432 414 M N -0.745 118.740 119.600 -0.192 0.000 2.556 414 M HA 0.119 4.599 4.480 -0.000 0.000 0.245 414 M C 1.648 177.830 176.300 -0.198 0.000 1.128 414 M CA 1.086 56.298 55.300 -0.147 0.000 1.069 414 M CB -1.271 31.350 32.600 0.035 0.000 1.469 414 M HN 0.464 nan 8.290 nan 0.000 0.494 415 T N -3.375 111.092 114.554 -0.145 0.000 3.040 415 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 415 T C 1.328 175.950 174.700 -0.131 0.000 1.005 415 T CA -0.420 61.601 62.100 -0.131 0.000 0.906 415 T CB -0.764 68.073 68.868 -0.052 0.000 1.082 415 T HN 0.251 nan 8.240 nan 0.000 0.531 416 F N 2.333 122.190 119.950 -0.154 0.000 2.250 416 F HA 0.191 4.718 4.527 -0.000 0.000 0.301 416 F C 2.018 177.749 175.800 -0.116 0.000 1.077 416 F CA 0.491 58.487 58.000 -0.007 0.000 1.348 416 F CB -0.555 38.403 39.000 -0.071 0.000 1.040 416 F HN -0.002 nan 8.300 nan 0.000 0.509 417 R N 0.514 120.287 120.500 -1.210 0.000 2.316 417 R HA -0.058 4.281 4.340 -0.000 0.000 0.202 417 R C 0.837 177.002 176.300 -0.226 0.000 1.029 417 R CA 0.828 56.204 56.100 -1.206 0.000 1.018 417 R CB -0.416 29.107 30.300 -1.295 0.000 0.888 417 R HN 0.402 nan 8.270 nan 0.000 0.471 418 D N -0.703 119.633 120.400 -0.106 0.000 2.354 418 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 418 D C 0.454 176.742 176.300 -0.021 0.000 1.015 418 D CA 0.495 54.496 54.000 0.001 0.000 0.867 418 D CB 0.210 40.961 40.800 -0.080 0.000 0.933 418 D HN 0.254 nan 8.370 nan 0.000 0.520 419 H N 0.372 119.494 119.070 0.086 0.000 2.597 419 H HA 0.321 4.877 4.556 -0.000 0.000 0.370 419 H C 0.233 175.580 175.328 0.031 0.000 1.281 419 H CA 0.375 56.415 56.048 -0.012 0.000 1.422 419 H CB 1.103 30.768 29.762 -0.162 0.000 1.524 419 H HN -0.146 nan 8.280 nan 0.000 0.607 420 S N 0.212 115.836 115.700 -0.128 0.000 2.568 420 S HA 0.514 4.984 4.470 -0.000 0.000 0.293 420 S C -1.261 173.001 174.600 -0.563 0.000 1.089 420 S CA -0.716 57.376 58.200 -0.180 0.000 0.945 420 S CB 1.334 64.504 63.200 -0.051 0.000 1.077 420 S HN 0.415 nan 8.310 nan 0.000 0.485 421 Y N 0.259 120.596 120.300 0.063 0.000 2.634 421 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 421 Y C 0.198 176.093 175.900 -0.008 0.000 1.058 421 Y CA -1.293 56.826 58.100 0.031 0.000 1.081 421 Y CB 1.159 39.607 38.460 -0.020 0.000 1.295 421 Y HN 0.570 nan 8.280 nan 0.000 0.487 422 R N 0.879 121.467 120.500 0.147 0.000 2.349 422 R HA 0.454 4.794 4.340 -0.000 0.000 0.299 422 R C -0.228 176.108 176.300 0.060 0.000 1.027 422 R CA -0.403 55.744 56.100 0.077 0.000 0.958 422 R CB 1.213 31.552 30.300 0.064 0.000 1.047 422 R HN 0.727 nan 8.270 nan 0.000 0.468 423 S N 4.051 119.778 115.700 0.045 0.000 2.537 423 S HA 0.026 4.496 4.470 -0.000 0.000 0.286 423 S C 1.301 175.932 174.600 0.052 0.000 1.299 423 S CA -0.746 57.483 58.200 0.047 0.000 1.067 423 S CB 0.426 63.666 63.200 0.066 0.000 0.864 423 S HN 0.616 nan 8.310 nan 0.000 0.494 424 L N 5.026 126.281 121.223 0.053 0.000 2.376 424 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 424 L C 1.948 178.868 176.870 0.082 0.000 1.133 424 L CA 1.250 56.132 54.840 0.070 0.000 0.816 424 L CB -1.151 40.964 42.059 0.094 0.000 0.933 424 L HN 0.713 nan 8.230 nan 0.000 0.449 425 M N -1.328 118.320 119.600 0.079 0.000 2.447 425 M HA 0.080 4.560 4.480 -0.000 0.000 0.266 425 M C 1.870 178.207 176.300 0.061 0.000 1.120 425 M CA 1.347 56.691 55.300 0.073 0.000 1.166 425 M CB -1.145 31.497 32.600 0.071 0.000 1.349 425 M HN 0.394 nan 8.290 nan 0.000 0.463 426 T N -3.849 110.742 114.554 0.063 0.000 3.004 426 T HA 0.418 4.768 4.350 -0.000 0.000 0.266 426 T C 1.416 176.143 174.700 0.046 0.000 0.986 426 T CA 0.817 62.950 62.100 0.053 0.000 0.902 426 T CB 0.387 69.292 68.868 0.061 0.000 1.118 426 T HN 0.514 nan 8.240 nan 0.000 0.522 427 G N 2.041 110.869 108.800 0.046 0.000 2.220 427 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 427 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 427 G C 0.265 175.187 174.900 0.037 0.000 0.977 427 G CA 0.561 45.685 45.100 0.040 0.000 0.634 427 G HN 1.043 nan 8.290 nan 0.000 0.539 428 T N -0.200 114.377 114.554 0.039 0.000 2.851 428 T HA 0.575 4.925 4.350 -0.000 0.000 0.298 428 T C 0.363 175.080 174.700 0.029 0.000 0.977 428 T CA 0.089 62.209 62.100 0.033 0.000 1.126 428 T CB 1.926 70.814 68.868 0.034 0.000 0.916 428 T HN 0.506 nan 8.240 nan 0.000 0.529 429 M N 3.275 122.889 119.600 0.023 0.000 2.211 429 M HA 0.539 5.019 4.480 -0.000 0.000 0.356 429 M C 0.120 176.425 176.300 0.009 0.000 1.216 429 M CA -0.529 54.783 55.300 0.020 0.000 1.134 429 M CB 0.081 32.691 32.600 0.016 0.000 1.564 429 M HN 0.828 nan 8.290 nan 0.000 0.463 430 A N 7.488 130.311 122.820 0.006 0.000 2.425 430 A HA 0.605 4.925 4.320 -0.000 0.000 0.249 430 A C -2.386 175.194 177.584 -0.007 0.000 1.084 430 A CA -1.151 50.879 52.037 -0.012 0.000 0.781 430 A CB -0.898 18.089 19.000 -0.021 0.000 1.019 430 A HN 0.715 nan 8.150 nan 0.000 0.490 431 P HA 0.156 nan 4.420 nan 0.000 0.274 431 P C -0.507 176.796 177.300 0.005 0.000 1.246 431 P CA -0.512 62.582 63.100 -0.009 0.000 0.795 431 P CB 0.599 32.288 31.700 -0.019 0.000 1.006 432 K N 1.001 121.402 120.400 0.001 0.000 2.326 432 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 432 K C 0.271 176.885 176.600 0.023 0.000 1.018 432 K CA -0.164 56.135 56.287 0.019 0.000 0.962 432 K CB 0.032 32.530 32.500 -0.004 0.000 0.953 432 K HN 0.569 nan 8.250 nan 0.000 0.475 433 H N 1.338 120.376 119.070 -0.053 0.000 2.679 433 H HA 0.002 4.558 4.556 -0.000 0.000 0.369 433 H C 1.093 176.345 175.328 -0.127 0.000 1.178 433 H CA 0.501 56.452 56.048 -0.163 0.000 1.419 433 H CB 0.825 30.494 29.762 -0.155 0.000 1.458 433 H HN 0.712 nan 8.280 nan 0.000 0.605 434 H N -0.365 118.140 119.070 -0.941 0.000 2.495 434 H HA 0.161 4.717 4.556 -0.000 0.000 0.287 434 H C -0.257 174.870 175.328 -0.335 0.000 1.033 434 H CA 0.732 56.457 56.048 -0.538 0.000 1.307 434 H CB -0.042 29.425 29.762 -0.492 0.000 1.401 434 H HN 0.327 nan 8.280 nan 0.000 0.555 435 T N 2.916 117.315 114.554 -0.259 0.000 2.886 435 T HA 0.349 4.699 4.350 -0.000 0.000 0.292 435 T C -2.834 171.970 174.700 0.173 0.000 1.012 435 T CA -1.601 60.549 62.100 0.083 0.000 0.982 435 T CB 2.587 71.586 68.868 0.218 0.000 1.018 435 T HN 0.066 nan 8.240 nan 0.000 0.451 436 P HA 0.053 nan 4.420 nan 0.000 0.272 436 P C 0.203 177.607 177.300 0.173 0.000 1.223 436 P CA -0.498 62.687 63.100 0.142 0.000 0.784 436 P CB 1.056 32.795 31.700 0.066 0.000 0.923 437 W N 3.402 124.698 121.300 -0.005 0.000 2.318 437 W HA -0.233 4.427 4.660 -0.000 0.000 0.313 437 W C 1.938 178.335 176.519 -0.204 0.000 1.221 437 W CA 1.253 58.489 57.345 -0.182 0.000 1.266 437 W CB -0.801 28.431 29.460 -0.381 0.000 1.150 437 W HN 0.273 nan 8.180 nan 0.000 0.496 438 I N 0.993 121.505 120.570 -0.097 0.000 2.335 438 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 438 I C 1.456 177.312 176.117 -0.434 0.000 1.129 438 I CA 2.145 63.251 61.300 -0.325 0.000 1.402 438 I CB -0.465 37.531 38.000 -0.007 0.000 1.069 438 I HN -0.003 nan 8.210 nan 0.000 0.424 439 D N 0.392 120.635 120.400 -0.261 0.000 2.379 439 D HA 0.245 4.885 4.640 -0.000 0.000 0.208 439 D C 0.934 177.137 176.300 -0.161 0.000 1.065 439 D CA 0.456 54.331 54.000 -0.207 0.000 0.848 439 D CB 0.245 40.990 40.800 -0.092 0.000 0.949 439 D HN 0.351 nan 8.370 nan 0.000 0.509 440 A N 1.426 124.160 122.820 -0.142 0.000 3.037 440 A HA 0.146 4.465 4.320 -0.000 0.000 0.272 440 A C 1.210 178.808 177.584 0.023 0.000 1.723 440 A CA -0.191 51.897 52.037 0.084 0.000 1.413 440 A CB -0.393 18.848 19.000 0.403 0.000 1.112 440 A HN -0.011 nan 8.150 nan 0.000 0.606 441 L N 0.338 121.526 121.223 -0.057 0.000 2.109 441 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 441 L C 1.041 177.997 176.870 0.143 0.000 1.086 441 L CA 1.286 56.061 54.840 -0.109 0.000 0.760 441 L CB -0.485 41.477 42.059 -0.162 0.000 0.910 441 L HN 0.611 nan 8.230 nan 0.000 0.437 442 D N -0.002 120.514 120.400 0.193 0.000 2.348 442 D HA 0.002 4.642 4.640 -0.000 0.000 0.253 442 D C 0.336 176.845 176.300 0.348 0.000 1.161 442 D CA -0.033 54.123 54.000 0.259 0.000 0.876 442 D CB 1.009 41.929 40.800 0.200 0.000 1.160 442 D HN 0.251 nan 8.370 nan 0.000 0.459 443 D N 0.790 121.419 120.400 0.382 0.000 2.363 443 D HA -0.028 4.611 4.640 -0.000 0.000 0.214 443 D C 0.261 176.674 176.300 0.189 0.000 1.093 443 D CA -0.359 53.859 54.000 0.364 0.000 0.837 443 D CB -0.410 40.682 40.800 0.487 0.000 0.948 443 D HN 0.181 nan 8.370 nan 0.000 0.507 444 S N 0.476 116.284 115.700 0.180 0.000 2.585 444 S HA 0.093 4.563 4.470 -0.000 0.000 0.273 444 S C 1.303 175.984 174.600 0.136 0.000 1.339 444 S CA -0.858 57.424 58.200 0.136 0.000 1.028 444 S CB 1.450 64.729 63.200 0.131 0.000 0.906 444 S HN 0.105 nan 8.310 nan 0.000 0.528 445 L N 1.873 123.169 121.223 0.121 0.000 2.046 445 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 445 L C 2.348 179.325 176.870 0.178 0.000 1.077 445 L CA 2.076 57.001 54.840 0.142 0.000 0.747 445 L CB -1.977 40.168 42.059 0.143 0.000 0.896 445 L HN 0.911 nan 8.230 nan 0.000 0.432 446 E N 0.975 121.263 120.200 0.147 0.000 2.077 446 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 446 E C 2.136 178.827 176.600 0.151 0.000 0.989 446 E CA 1.481 57.962 56.400 0.135 0.000 0.800 446 E CB -0.945 28.814 29.700 0.100 0.000 0.746 446 E HN 0.572 nan 8.360 nan 0.000 0.452 447 A N 0.834 123.759 122.820 0.176 0.000 1.930 447 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 447 A C 2.137 179.922 177.584 0.335 0.000 1.175 447 A CA 1.260 53.425 52.037 0.213 0.000 0.627 447 A CB -0.898 18.232 19.000 0.216 0.000 0.815 447 A HN 0.302 nan 8.150 nan 0.000 0.443 448 Y N 0.238 120.638 120.300 0.166 0.000 2.181 448 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 448 Y C 1.867 177.876 175.900 0.182 0.000 1.146 448 Y CA 1.807 59.986 58.100 0.132 0.000 1.164 448 Y CB -0.056 38.328 38.460 -0.127 0.000 0.982 448 Y HN 0.205 nan 8.280 nan 0.000 0.515 449 L N -0.462 120.886 121.223 0.207 0.000 2.446 449 L HA 0.025 4.364 4.340 -0.000 0.000 0.219 449 L C 1.586 178.505 176.870 0.081 0.000 1.116 449 L CA 0.416 55.324 54.840 0.113 0.000 0.844 449 L CB -0.511 41.641 42.059 0.155 0.000 0.970 449 L HN 0.187 nan 8.230 nan 0.000 0.457 450 S N -1.081 114.676 115.700 0.096 0.000 2.625 450 S HA 0.005 4.475 4.470 -0.000 0.000 0.258 450 S C 0.421 175.013 174.600 -0.014 0.000 1.256 450 S CA -0.262 57.955 58.200 0.030 0.000 0.983 450 S CB 1.029 64.228 63.200 -0.001 0.000 1.032 450 S HN 0.094 nan 8.310 nan 0.000 0.572 451 D N -0.162 120.178 120.400 -0.101 0.000 2.804 451 D HA 0.280 4.920 4.640 -0.000 0.000 0.308 451 D C -0.666 175.456 176.300 -0.297 0.000 1.371 451 D CA -0.190 53.704 54.000 -0.177 0.000 0.823 451 D CB 0.107 40.850 40.800 -0.096 0.000 1.126 451 D HN 0.574 nan 8.370 nan 0.000 0.467 452 K N 0.254 120.403 120.400 -0.419 0.000 2.213 452 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 452 K C -0.306 175.912 176.600 -0.638 0.000 1.002 452 K CA -0.373 55.690 56.287 -0.373 0.000 0.868 452 K CB 1.111 33.483 32.500 -0.213 0.000 1.093 452 K HN -0.232 nan 8.250 nan 0.000 0.454 453 S N 2.049 117.510 115.700 -0.397 0.000 2.592 453 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 453 S C -0.110 174.427 174.600 -0.106 0.000 1.326 453 S CA -0.553 57.505 58.200 -0.237 0.000 1.024 453 S CB 1.282 64.428 63.200 -0.091 0.000 0.921 453 S HN 0.744 nan 8.310 nan 0.000 0.527 454 E N 1.273 121.479 120.200 0.010 0.000 2.301 454 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 454 E C -0.442 176.155 176.600 -0.006 0.000 1.030 454 E CA -0.735 55.674 56.400 0.015 0.000 0.852 454 E CB 0.262 30.000 29.700 0.063 0.000 1.060 454 E HN 0.513 nan 8.360 nan 0.000 0.401 455 I N 3.281 123.839 120.570 -0.019 0.000 2.618 455 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 455 I C -1.573 174.521 176.117 -0.038 0.000 1.146 455 I CA -0.922 60.361 61.300 -0.028 0.000 1.425 455 I CB 0.851 38.835 38.000 -0.027 0.000 1.383 455 I HN 0.576 nan 8.210 nan 0.000 0.562 456 P HA 0.000 nan 4.420 nan 0.000 0.216 456 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 456 P CB 0.000 31.672 31.700 -0.047 0.000 0.726