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 2bs2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVQYCDSLV IGGGLAGLRA AVATQQKGLS TIVLSLIPVK RSHSAAAQGG DATA SEQUENCE MQASLGNSKM SDGDNEDLHF MDTVKGSDWG CDQKVARMFV NTAPKAIREL DATA SEQUENCE AAWGVPWTRI HKGDRMAIIN AQKTTITEED FRHGLIHSRD FGGTKKWRTC DATA SEQUENCE YTADATGHTM LFAVANECLK LGVSIQDRKE AIALIHQDGK CYGAVVRDLV DATA SEQUENCE TGDIIAYVAK GTLIATGGYG RIYKNTTNAV VCEGTGTAIA LETGIAQLGN DATA SEQUENCE MEAVQFHPTP LFPSGILLTE GCRGDGGILR DVDGHRFMPD YEPEKKELAS DATA SEQUENCE RDVVSRRMIE HIRKGKGVQS PYGQHLWLDI SILGRKHIET NLRDVQEICE DATA SEQUENCE YFAGIDPAEK WAPVLPMQHY SMGGIRTDYR GEAKLKGLFS AGEAACWDMH DATA SEQUENCE GFNRLGGNSV SEAVVAGMIV GEYFAEHCAN TQVDLETKTL EKFVKGQEAY DATA SEQUENCE MKSLVESKGT EDVFKIKNRM KDVMDDNVGI FRDGPHLEKA VKELEELYKK DATA SEQUENCE SKNVGIKNKR LHANPELEEA YRVPMMLKVA LCVAKGALDR TESRGAHNRE DATA SEQUENCE DYPKRDDINW LNRTLASWPN PEQTLPTLEY EALDVNEMEI APGYRGYGAK DATA SEQUENCE GNYIENPLSV KRQEEIDKIQ SELEAAGKDR HAIQEALMPY ELPAKYKARN DATA SEQUENCE ERLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 3.269 123.669 120.400 -0.000 0.000 2.240 2 K HA 0.729 5.047 4.320 -0.003 0.000 0.271 2 K C -1.430 175.146 176.600 -0.040 0.000 1.018 2 K CA -0.735 55.541 56.287 -0.020 0.000 0.874 2 K CB 2.050 34.543 32.500 -0.012 0.000 1.098 2 K HN 0.448 nan 8.250 nan 0.000 0.458 3 V N 2.964 122.838 119.914 -0.067 0.000 2.709 3 V HA 0.281 4.399 4.120 -0.003 0.000 0.308 3 V C -0.665 175.334 176.094 -0.157 0.000 1.062 3 V CA -1.009 61.237 62.300 -0.091 0.000 0.901 3 V CB 1.939 33.743 31.823 -0.032 0.000 1.003 3 V HN 0.654 nan 8.190 nan 0.000 0.425 4 Q N 2.653 122.278 119.800 -0.291 0.000 2.340 4 Q HA 0.494 4.832 4.340 -0.003 0.000 0.268 4 Q C -1.773 174.135 176.000 -0.153 0.000 1.031 4 Q CA -0.540 55.053 55.803 -0.351 0.000 0.804 4 Q CB 3.051 31.233 28.738 -0.926 0.000 1.286 4 Q HN 0.789 nan 8.270 nan 0.000 0.448 5 Y N 2.171 122.397 120.300 -0.123 0.000 2.429 5 Y HA 0.608 5.155 4.550 -0.004 0.000 0.342 5 Y C -0.730 175.167 175.900 -0.006 0.000 1.004 5 Y CA -0.778 57.297 58.100 -0.043 0.000 1.075 5 Y CB 1.096 39.535 38.460 -0.037 0.000 1.214 5 Y HN 0.797 nan 8.280 nan 0.000 0.455 6 C N 3.197 121.975 119.300 -0.870 0.000 3.285 6 C HA 0.439 4.898 4.460 -0.003 0.000 0.325 6 C C 0.273 174.774 174.990 -0.816 0.000 1.304 6 C CA -0.709 58.008 59.018 -0.502 0.000 1.319 6 C CB 1.555 29.207 27.740 -0.148 0.000 1.640 6 C HN 0.877 nan 8.230 nan 0.000 0.477 7 D N 0.966 121.172 120.400 -0.323 0.000 2.162 7 D HA 0.040 4.679 4.640 -0.003 0.000 0.203 7 D C 0.403 176.582 176.300 -0.203 0.000 0.967 7 D CA 1.384 55.261 54.000 -0.206 0.000 0.840 7 D CB 0.238 41.004 40.800 -0.056 0.000 0.972 7 D HN 0.662 nan 8.370 nan 0.000 0.482 8 S N 0.607 116.217 115.700 -0.151 0.000 2.707 8 S HA 0.368 4.836 4.470 -0.003 0.000 0.312 8 S C -0.673 173.984 174.600 0.095 0.000 1.116 8 S CA -0.711 57.440 58.200 -0.082 0.000 1.078 8 S CB 2.117 65.217 63.200 -0.166 0.000 0.997 8 S HN 0.036 nan 8.310 nan 0.000 0.477 9 L N 5.010 126.348 121.223 0.192 0.000 2.264 9 L HA 0.664 5.002 4.340 -0.003 0.000 0.289 9 L C -1.041 175.913 176.870 0.140 0.000 1.044 9 L CA -0.259 54.664 54.840 0.138 0.000 0.807 9 L CB 1.026 43.146 42.059 0.102 0.000 1.192 9 L HN 0.437 nan 8.230 nan 0.000 0.425 10 V N 7.018 126.964 119.914 0.052 0.000 2.409 10 V HA 0.433 4.551 4.120 -0.003 0.000 0.291 10 V C 0.072 176.127 176.094 -0.066 0.000 1.020 10 V CA -0.444 61.838 62.300 -0.030 0.000 0.848 10 V CB 1.574 33.387 31.823 -0.017 0.000 0.990 10 V HN 0.583 nan 8.190 nan 0.000 0.430 11 I N 4.774 125.290 120.570 -0.089 0.000 2.306 11 I HA 0.726 4.894 4.170 -0.003 0.000 0.288 11 I C 0.645 176.714 176.117 -0.082 0.000 1.036 11 I CA -0.028 61.218 61.300 -0.091 0.000 1.221 11 I CB 1.195 39.143 38.000 -0.087 0.000 1.385 11 I HN 0.860 nan 8.210 nan 0.000 0.472 12 G N 3.482 112.239 108.800 -0.071 0.000 2.957 12 G HA2 0.099 4.057 3.960 -0.003 0.000 0.636 12 G HA3 0.099 4.057 3.960 -0.003 0.000 0.636 12 G C -0.160 174.712 174.900 -0.047 0.000 1.401 12 G CA -0.526 44.541 45.100 -0.055 0.000 0.941 12 G HN 0.850 nan 8.290 nan 0.000 0.610 13 G N 0.410 109.188 108.800 -0.037 0.000 4.098 13 G HA2 0.670 4.629 3.960 -0.003 0.000 0.300 13 G HA3 0.670 4.629 3.960 -0.003 0.000 0.300 13 G C 0.798 175.686 174.900 -0.020 0.000 1.187 13 G CA 0.928 46.008 45.100 -0.033 0.000 0.964 13 G HN 1.218 nan 8.290 nan 0.000 0.559 14 G N -0.421 108.373 108.800 -0.009 0.000 2.531 14 G HA2 0.390 4.348 3.960 -0.003 0.000 0.281 14 G HA3 0.390 4.348 3.960 -0.003 0.000 0.281 14 G C 1.143 176.053 174.900 0.017 0.000 1.382 14 G CA -0.744 44.362 45.100 0.010 0.000 1.045 14 G HN 0.136 nan 8.290 nan 0.000 0.533 15 L N 0.003 121.248 121.223 0.036 0.000 2.042 15 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 15 L C 3.340 180.236 176.870 0.044 0.000 1.076 15 L CA 1.654 56.526 54.840 0.054 0.000 0.749 15 L CB -0.440 41.663 42.059 0.074 0.000 0.893 15 L HN 0.582 nan 8.230 nan 0.000 0.432 16 A N 0.087 122.919 122.820 0.020 0.000 1.855 16 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 16 A C 2.402 179.967 177.584 -0.032 0.000 1.191 16 A CA 1.721 53.750 52.037 -0.013 0.000 0.613 16 A CB -1.334 17.641 19.000 -0.041 0.000 0.829 16 A HN 0.434 nan 8.150 nan 0.000 0.442 17 G N -0.128 108.650 108.800 -0.037 0.000 2.421 17 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.216 17 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.216 17 G C 1.565 176.454 174.900 -0.019 0.000 1.171 17 G CA 1.075 46.145 45.100 -0.050 0.000 0.775 17 G HN 0.421 nan 8.290 nan 0.000 0.543 18 L N -0.222 120.999 121.223 -0.003 0.000 2.083 18 L HA -0.022 4.316 4.340 -0.003 0.000 0.209 18 L C 2.897 179.793 176.870 0.044 0.000 1.083 18 L CA 1.201 56.046 54.840 0.008 0.000 0.752 18 L CB -0.335 41.724 42.059 0.001 0.000 0.899 18 L HN 0.141 nan 8.230 nan 0.000 0.433 19 R N 0.771 121.314 120.500 0.072 0.000 2.092 19 R HA -0.072 4.266 4.340 -0.003 0.000 0.231 19 R C 2.187 178.551 176.300 0.106 0.000 1.119 19 R CA 1.522 57.698 56.100 0.128 0.000 0.970 19 R CB -0.554 29.826 30.300 0.133 0.000 0.864 19 R HN 0.301 nan 8.270 nan 0.000 0.440 20 A N 0.109 122.962 122.820 0.056 0.000 1.930 20 A HA 0.028 4.346 4.320 -0.003 0.000 0.217 20 A C 2.317 179.965 177.584 0.106 0.000 1.175 20 A CA 1.523 53.597 52.037 0.062 0.000 0.627 20 A CB -0.910 18.072 19.000 -0.029 0.000 0.815 20 A HN 0.438 nan 8.150 nan 0.000 0.443 21 A N -0.526 122.338 122.820 0.074 0.000 1.972 21 A HA 0.031 4.349 4.320 -0.003 0.000 0.219 21 A C 2.188 179.808 177.584 0.059 0.000 1.169 21 A CA 1.674 53.755 52.037 0.073 0.000 0.635 21 A CB -0.773 18.247 19.000 0.034 0.000 0.810 21 A HN 0.350 nan 8.150 nan 0.000 0.446 22 V N -0.165 119.788 119.914 0.065 0.000 2.295 22 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 22 V C 3.068 179.217 176.094 0.091 0.000 1.049 22 V CA 1.876 64.213 62.300 0.062 0.000 1.024 22 V CB -1.240 30.649 31.823 0.111 0.000 0.648 22 V HN 0.611 nan 8.190 nan 0.000 0.447 23 A N 0.797 123.691 122.820 0.123 0.000 1.908 23 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 23 A C 2.490 180.115 177.584 0.068 0.000 1.181 23 A CA 2.911 55.018 52.037 0.117 0.000 0.627 23 A CB -0.979 18.103 19.000 0.137 0.000 0.818 23 A HN 0.663 nan 8.150 nan 0.000 0.445 24 T N -3.294 111.297 114.554 0.062 0.000 2.851 24 T HA -0.098 4.251 4.350 -0.003 0.000 0.262 24 T C 1.954 176.650 174.700 -0.006 0.000 1.043 24 T CA 1.431 63.532 62.100 0.001 0.000 1.140 24 T CB -0.340 68.516 68.868 -0.020 0.000 0.872 24 T HN 0.341 nan 8.240 nan 0.000 0.446 25 Q N 2.056 121.862 119.800 0.011 0.000 2.170 25 Q HA -0.141 4.197 4.340 -0.003 0.000 0.203 25 Q C 2.393 178.392 176.000 -0.001 0.000 0.976 25 Q CA 1.899 57.702 55.803 0.000 0.000 0.858 25 Q CB -0.559 28.177 28.738 -0.002 0.000 0.907 25 Q HN 0.894 nan 8.270 nan 0.000 0.433 26 Q N 0.036 119.843 119.800 0.012 0.000 2.291 26 Q HA -0.154 4.184 4.340 -0.003 0.000 0.205 26 Q C 0.753 176.757 176.000 0.006 0.000 0.970 26 Q CA 1.457 57.269 55.803 0.014 0.000 0.876 26 Q CB -0.306 28.456 28.738 0.041 0.000 0.935 26 Q HN 0.372 nan 8.270 nan 0.000 0.455 27 K N -0.296 120.103 120.400 -0.002 0.000 2.446 27 K HA 0.365 4.683 4.320 -0.003 0.000 0.203 27 K C 0.681 177.271 176.600 -0.017 0.000 1.027 27 K CA 0.264 56.544 56.287 -0.012 0.000 1.166 27 K CB 0.602 33.089 32.500 -0.021 0.000 0.869 27 K HN 0.286 nan 8.250 nan 0.000 0.504 28 G N 1.409 110.201 108.800 -0.013 0.000 2.176 28 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.253 28 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.253 28 G C -0.053 174.839 174.900 -0.013 0.000 0.979 28 G CA -0.188 44.905 45.100 -0.011 0.000 0.641 28 G HN 0.250 nan 8.290 nan 0.000 0.530 29 L N 2.316 123.524 121.223 -0.025 0.000 2.331 29 L HA 0.491 4.829 4.340 -0.003 0.000 0.278 29 L C 1.265 178.124 176.870 -0.018 0.000 1.106 29 L CA -0.069 54.751 54.840 -0.033 0.000 0.824 29 L CB 1.399 43.409 42.059 -0.081 0.000 1.142 29 L HN 0.383 nan 8.230 nan 0.000 0.443 30 S N 1.248 116.950 115.700 0.002 0.000 2.510 30 S HA 0.310 4.778 4.470 -0.003 0.000 0.279 30 S C 0.020 174.613 174.600 -0.011 0.000 1.284 30 S CA -0.652 57.555 58.200 0.012 0.000 1.059 30 S CB 0.926 64.156 63.200 0.050 0.000 0.901 30 S HN 0.714 nan 8.310 nan 0.000 0.491 31 T N 2.482 117.037 114.554 0.002 0.000 2.893 31 T HA 0.669 5.017 4.350 -0.003 0.000 0.293 31 T C -0.768 173.949 174.700 0.028 0.000 1.027 31 T CA -0.964 61.144 62.100 0.013 0.000 0.988 31 T CB 0.654 69.541 68.868 0.032 0.000 1.043 31 T HN 0.668 nan 8.240 nan 0.000 0.461 32 I N 3.336 123.932 120.570 0.043 0.000 2.509 32 I HA 0.555 4.724 4.170 -0.003 0.000 0.293 32 I C -0.739 175.392 176.117 0.023 0.000 1.020 32 I CA -1.279 60.052 61.300 0.052 0.000 1.088 32 I CB 2.382 40.454 38.000 0.120 0.000 1.267 32 I HN 0.407 nan 8.210 nan 0.000 0.430 33 V N 7.036 126.948 119.914 -0.002 0.000 2.384 33 V HA 0.426 4.545 4.120 -0.003 0.000 0.287 33 V C -0.043 176.012 176.094 -0.064 0.000 1.020 33 V CA -0.498 61.783 62.300 -0.031 0.000 0.850 33 V CB 1.683 33.489 31.823 -0.028 0.000 0.987 33 V HN 0.464 nan 8.190 nan 0.000 0.436 34 L N 3.867 125.027 121.223 -0.105 0.000 2.322 34 L HA 0.770 5.108 4.340 -0.003 0.000 0.279 34 L C 0.144 176.955 176.870 -0.098 0.000 1.036 34 L CA -0.007 54.746 54.840 -0.146 0.000 0.807 34 L CB 1.894 43.803 42.059 -0.252 0.000 1.226 34 L HN 0.694 nan 8.230 nan 0.000 0.433 35 S N 1.094 116.747 115.700 -0.079 0.000 2.537 35 S HA 0.439 4.907 4.470 -0.003 0.000 0.270 35 S C 0.515 175.092 174.600 -0.038 0.000 1.142 35 S CA -0.674 57.494 58.200 -0.053 0.000 0.870 35 S CB 1.411 64.585 63.200 -0.043 0.000 1.112 35 S HN 0.593 nan 8.310 nan 0.000 0.466 36 L N 3.224 124.433 121.223 -0.024 0.000 2.141 36 L HA 0.162 4.500 4.340 -0.003 0.000 0.209 36 L C 0.793 177.659 176.870 -0.006 0.000 1.094 36 L CA 1.107 55.941 54.840 -0.009 0.000 0.763 36 L CB -0.412 41.645 42.059 -0.003 0.000 0.908 36 L HN 0.660 nan 8.230 nan 0.000 0.437 37 I N -5.971 114.593 120.570 -0.010 0.000 3.174 37 I HA 0.513 4.681 4.170 -0.003 0.000 0.313 37 I C -2.710 173.396 176.117 -0.017 0.000 1.155 37 I CA -2.833 58.463 61.300 -0.007 0.000 0.977 37 I CB 1.375 39.376 38.000 0.001 0.000 1.248 37 I HN -0.370 nan 8.210 nan 0.000 0.453 38 P HA -0.031 nan 4.420 nan 0.000 0.264 38 P C 1.169 178.441 177.300 -0.047 0.000 1.183 38 P CA -0.145 62.932 63.100 -0.038 0.000 0.763 38 P CB 0.685 32.363 31.700 -0.037 0.000 0.807 39 V N 2.377 122.250 119.914 -0.068 0.000 2.469 39 V HA -0.251 3.867 4.120 -0.003 0.000 0.251 39 V C 1.367 177.414 176.094 -0.078 0.000 1.064 39 V CA 1.546 63.806 62.300 -0.068 0.000 1.066 39 V CB -1.258 30.518 31.823 -0.078 0.000 0.667 39 V HN 0.402 nan 8.190 nan 0.000 0.461 40 K N 0.221 120.534 120.400 -0.146 0.000 2.555 40 K HA 0.138 4.456 4.320 -0.003 0.000 0.193 40 K C 1.787 178.412 176.600 0.042 0.000 1.032 40 K CA 0.493 56.675 56.287 -0.176 0.000 1.004 40 K CB -0.109 32.016 32.500 -0.625 0.000 0.804 40 K HN 0.531 nan 8.250 nan 0.000 0.496 41 R N 0.016 120.534 120.500 0.031 0.000 2.432 41 R HA 0.169 4.507 4.340 -0.003 0.000 0.260 41 R C -0.052 176.289 176.300 0.068 0.000 0.935 41 R CA -0.122 56.021 56.100 0.073 0.000 1.080 41 R CB 0.709 31.039 30.300 0.049 0.000 1.155 41 R HN -0.033 nan 8.270 nan 0.000 0.531 42 S N 0.684 116.416 115.700 0.054 0.000 2.569 42 S HA -0.080 4.388 4.470 -0.003 0.000 0.274 42 S C 0.983 175.640 174.600 0.095 0.000 1.353 42 S CA -0.202 58.036 58.200 0.062 0.000 1.023 42 S CB 0.656 63.880 63.200 0.040 0.000 0.876 42 S HN 0.358 nan 8.310 nan 0.000 0.540 43 H N 2.001 121.071 119.070 0.001 0.000 2.460 43 H HA -0.085 4.469 4.556 -0.003 0.000 0.297 43 H C 1.989 177.324 175.328 0.013 0.000 1.103 43 H CA 2.055 58.100 56.048 -0.005 0.000 1.292 43 H CB -0.365 29.377 29.762 -0.033 0.000 1.376 43 H HN 0.498 nan 8.280 nan 0.000 0.531 44 S N -0.404 115.288 115.700 -0.015 0.000 2.402 44 S HA -0.229 4.239 4.470 -0.003 0.000 0.233 44 S C 2.322 176.888 174.600 -0.057 0.000 1.030 44 S CA 0.863 59.039 58.200 -0.040 0.000 1.003 44 S CB -0.533 62.683 63.200 0.027 0.000 0.813 44 S HN 0.695 nan 8.310 nan 0.000 0.477 45 A N 0.824 123.635 122.820 -0.015 0.000 2.070 45 A HA 0.172 4.490 4.320 -0.003 0.000 0.220 45 A C 2.116 179.685 177.584 -0.025 0.000 1.159 45 A CA 1.426 53.488 52.037 0.041 0.000 0.656 45 A CB -0.599 18.483 19.000 0.136 0.000 0.800 45 A HN 0.519 nan 8.150 nan 0.000 0.453 46 A N -0.611 122.114 122.820 -0.158 0.000 2.208 46 A HA 0.560 4.878 4.320 -0.003 0.000 0.209 46 A C 1.328 178.824 177.584 -0.147 0.000 1.161 46 A CA 0.610 52.539 52.037 -0.181 0.000 0.782 46 A CB -0.685 18.133 19.000 -0.302 0.000 0.816 46 A HN 0.969 nan 8.150 nan 0.000 0.477 47 A N 0.058 122.802 122.820 -0.127 0.000 2.522 47 A HA 0.362 4.680 4.320 -0.003 0.000 0.256 47 A C 0.715 178.262 177.584 -0.062 0.000 1.086 47 A CA 0.120 52.115 52.037 -0.070 0.000 0.763 47 A CB 0.003 18.983 19.000 -0.034 0.000 1.024 47 A HN 0.577 nan 8.150 nan 0.000 0.502 48 Q N 2.353 122.104 119.800 -0.081 0.000 2.245 48 Q HA 0.094 4.432 4.340 -0.003 0.000 0.250 48 Q C 1.901 177.772 176.000 -0.216 0.000 0.830 48 Q CA 0.502 56.242 55.803 -0.105 0.000 0.950 48 Q CB 0.631 29.317 28.738 -0.087 0.000 1.124 48 Q HN 0.892 nan 8.270 nan 0.000 0.502 49 G N 1.367 109.964 108.800 -0.339 0.000 2.484 49 G HA2 0.196 4.154 3.960 -0.003 0.000 0.215 49 G HA3 0.196 4.154 3.960 -0.003 0.000 0.215 49 G C 0.659 175.060 174.900 -0.832 0.000 1.219 49 G CA 0.869 45.403 45.100 -0.943 0.000 0.791 49 G HN 0.487 nan 8.290 nan 0.000 0.550 50 G N -1.695 106.837 108.800 -0.446 0.000 2.357 50 G HA2 0.325 4.284 3.960 -0.003 0.000 0.289 50 G HA3 0.325 4.284 3.960 -0.003 0.000 0.289 50 G C -1.144 173.774 174.900 0.029 0.000 1.302 50 G CA -0.131 44.898 45.100 -0.120 0.000 0.936 50 G HN 0.607 nan 8.290 nan 0.000 0.513 51 M N 0.667 120.362 119.600 0.158 0.000 2.243 51 M HA 0.645 5.123 4.480 -0.003 0.000 0.324 51 M C -0.204 176.177 176.300 0.135 0.000 1.031 51 M CA -0.768 54.642 55.300 0.184 0.000 0.949 51 M CB 1.850 34.604 32.600 0.257 0.000 1.615 51 M HN 0.687 nan 8.290 nan 0.000 0.430 52 Q N 3.417 123.329 119.800 0.187 0.000 2.288 52 Q HA 0.682 5.020 4.340 -0.003 0.000 0.258 52 Q C -1.676 174.380 176.000 0.093 0.000 0.957 52 Q CA -0.008 55.871 55.803 0.126 0.000 0.919 52 Q CB 1.097 29.974 28.738 0.232 0.000 1.185 52 Q HN 0.725 nan 8.270 nan 0.000 0.408 53 A N 2.768 125.530 122.820 -0.097 0.000 2.532 53 A HA 0.398 4.716 4.320 -0.003 0.000 0.296 53 A C -0.669 176.825 177.584 -0.151 0.000 1.058 53 A CA -0.508 51.469 52.037 -0.101 0.000 0.729 53 A CB 1.166 20.098 19.000 -0.115 0.000 1.285 53 A HN 0.809 nan 8.150 nan 0.000 0.396 54 S N 2.713 118.354 115.700 -0.098 0.000 4.175 54 S HA 0.270 4.739 4.470 -0.003 0.000 0.193 54 S C 0.924 175.497 174.600 -0.045 0.000 1.373 54 S CA -0.349 57.813 58.200 -0.065 0.000 0.908 54 S CB -0.980 62.228 63.200 0.013 0.000 1.547 54 S HN 0.589 nan 8.310 nan 0.000 0.440 55 L N 1.400 122.584 121.223 -0.065 0.000 2.072 55 L HA 0.186 4.524 4.340 -0.003 0.000 0.205 55 L C 2.111 178.965 176.870 -0.027 0.000 1.079 55 L CA 0.682 55.485 54.840 -0.061 0.000 0.752 55 L CB -1.147 40.854 42.059 -0.097 0.000 0.906 55 L HN 0.782 nan 8.230 nan 0.000 0.436 56 G N 0.280 109.072 108.800 -0.013 0.000 2.176 56 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.252 56 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.252 56 G C 0.464 175.371 174.900 0.011 0.000 1.024 56 G CA 0.741 45.844 45.100 0.005 0.000 0.755 56 G HN 0.500 nan 8.290 nan 0.000 0.507 57 N N -0.006 118.693 118.700 -0.002 0.000 2.132 57 N HA 0.066 4.804 4.740 -0.003 0.000 0.187 57 N C 1.863 177.355 175.510 -0.031 0.000 1.038 57 N CA 0.924 53.967 53.050 -0.012 0.000 0.846 57 N CB -0.058 38.399 38.487 -0.050 0.000 1.012 57 N HN 0.652 nan 8.380 nan 0.000 0.429 58 S N 0.708 116.386 115.700 -0.037 0.000 2.624 58 S HA 0.143 4.612 4.470 -0.003 0.000 0.263 58 S C 1.058 175.627 174.600 -0.051 0.000 1.287 58 S CA -0.592 57.567 58.200 -0.067 0.000 0.990 58 S CB 1.714 64.937 63.200 0.038 0.000 0.950 58 S HN 0.046 nan 8.310 nan 0.000 0.561 59 K N 0.541 120.888 120.400 -0.090 0.000 2.044 59 K HA -0.029 4.290 4.320 -0.003 0.000 0.210 59 K C 1.726 178.237 176.600 -0.150 0.000 1.049 59 K CA 2.002 58.224 56.287 -0.109 0.000 0.927 59 K CB -0.535 31.886 32.500 -0.132 0.000 0.713 59 K HN 0.672 nan 8.250 nan 0.000 0.443 60 M N 0.506 119.970 119.600 -0.226 0.000 2.659 60 M HA 0.046 4.524 4.480 -0.003 0.000 0.243 60 M C 0.975 177.157 176.300 -0.196 0.000 1.111 60 M CA 0.877 55.922 55.300 -0.425 0.000 1.070 60 M CB -0.335 31.648 32.600 -1.028 0.000 1.525 60 M HN 0.029 nan 8.290 nan 0.000 0.517 61 S N -0.984 114.685 115.700 -0.051 0.000 2.540 61 S HA 0.044 4.512 4.470 -0.003 0.000 0.222 61 S C 0.338 174.938 174.600 -0.001 0.000 1.008 61 S CA -0.518 57.693 58.200 0.017 0.000 0.939 61 S CB 0.257 63.491 63.200 0.058 0.000 0.865 61 S HN 0.446 nan 8.310 nan 0.000 0.499 62 D N 1.351 121.739 120.400 -0.019 0.000 2.531 62 D HA 0.343 4.981 4.640 -0.003 0.000 0.239 62 D C 1.277 177.577 176.300 0.000 0.000 1.144 62 D CA 1.668 55.668 54.000 -0.000 0.000 0.869 62 D CB 0.008 40.807 40.800 -0.002 0.000 1.160 62 D HN 0.258 nan 8.370 nan 0.000 0.484 63 G N 3.153 111.959 108.800 0.010 0.000 2.199 63 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.254 63 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.254 63 G C 0.290 175.198 174.900 0.013 0.000 0.982 63 G CA 0.120 45.225 45.100 0.009 0.000 0.632 63 G HN 0.731 nan 8.290 nan 0.000 0.529 64 D N 1.337 121.746 120.400 0.015 0.000 2.372 64 D HA 0.512 5.150 4.640 -0.003 0.000 0.243 64 D C 0.709 177.023 176.300 0.024 0.000 1.121 64 D CA 0.674 54.687 54.000 0.022 0.000 0.898 64 D CB 0.507 41.317 40.800 0.016 0.000 1.202 64 D HN 0.691 nan 8.370 nan 0.000 0.428 65 N N 0.295 119.018 118.700 0.039 0.000 3.364 65 N HA 0.187 4.926 4.740 -0.003 0.000 0.294 65 N C 0.128 175.685 175.510 0.080 0.000 1.562 65 N CA -0.614 52.463 53.050 0.045 0.000 0.862 65 N CB 0.233 38.737 38.487 0.028 0.000 1.691 65 N HN 0.094 nan 8.380 nan 0.000 0.572 66 E N -0.248 119.996 120.200 0.073 0.000 2.118 66 E HA -0.133 4.215 4.350 -0.003 0.000 0.195 66 E C 0.454 177.124 176.600 0.117 0.000 0.992 66 E CA 1.771 58.220 56.400 0.082 0.000 0.804 66 E CB -0.252 29.472 29.700 0.041 0.000 0.741 66 E HN 0.533 nan 8.360 nan 0.000 0.458 67 D N 0.191 120.646 120.400 0.091 0.000 2.117 67 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 67 D C 2.017 178.434 176.300 0.195 0.000 0.987 67 D CA 0.821 54.904 54.000 0.139 0.000 0.829 67 D CB -0.182 40.663 40.800 0.074 0.000 0.961 67 D HN 0.216 nan 8.370 nan 0.000 0.460 68 L N -0.058 121.252 121.223 0.145 0.000 2.109 68 L HA -0.123 4.215 4.340 -0.003 0.000 0.207 68 L C 2.541 179.521 176.870 0.184 0.000 1.086 68 L CA 0.965 55.884 54.840 0.133 0.000 0.760 68 L CB -0.522 41.593 42.059 0.092 0.000 0.910 68 L HN 0.176 nan 8.230 nan 0.000 0.437 69 H N -0.682 118.441 119.070 0.088 0.000 2.357 69 H HA -0.230 4.324 4.556 -0.003 0.000 0.301 69 H C 2.257 177.658 175.328 0.123 0.000 1.082 69 H CA 1.399 57.503 56.048 0.092 0.000 1.342 69 H CB 0.172 29.977 29.762 0.071 0.000 1.389 69 H HN 0.235 nan 8.280 nan 0.000 0.511 70 F N 1.148 121.124 119.950 0.043 0.000 2.069 70 F HA -0.269 4.257 4.527 -0.003 0.000 0.298 70 F C 2.620 178.390 175.800 -0.050 0.000 1.113 70 F CA 1.940 59.904 58.000 -0.060 0.000 1.214 70 F CB -0.584 38.372 39.000 -0.074 0.000 0.978 70 F HN 0.147 nan 8.300 nan 0.000 0.474 71 M N 0.087 119.622 119.600 -0.109 0.000 2.108 71 M HA -0.236 4.242 4.480 -0.003 0.000 0.261 71 M C 1.752 177.917 176.300 -0.224 0.000 1.066 71 M CA 2.206 57.364 55.300 -0.236 0.000 1.107 71 M CB -0.469 32.112 32.600 -0.031 0.000 1.356 71 M HN 0.075 nan 8.290 nan 0.000 0.406 72 D N -0.321 120.036 120.400 -0.073 0.000 2.117 72 D HA -0.140 4.498 4.640 -0.003 0.000 0.197 72 D C 1.894 178.129 176.300 -0.110 0.000 0.987 72 D CA 1.932 55.905 54.000 -0.045 0.000 0.829 72 D CB -0.486 40.355 40.800 0.067 0.000 0.961 72 D HN 0.406 nan 8.370 nan 0.000 0.460 73 T N 0.610 115.091 114.554 -0.121 0.000 2.708 73 T HA -0.083 4.265 4.350 -0.003 0.000 0.266 73 T C 2.288 176.789 174.700 -0.331 0.000 1.037 73 T CA 0.856 62.854 62.100 -0.169 0.000 1.146 73 T CB -0.305 68.478 68.868 -0.142 0.000 0.865 73 T HN -0.035 nan 8.240 nan 0.000 0.435 74 V N 1.672 121.251 119.914 -0.558 0.000 2.261 74 V HA -0.171 3.948 4.120 -0.003 0.000 0.246 74 V C 2.418 177.974 176.094 -0.896 0.000 1.047 74 V CA 1.596 63.454 62.300 -0.737 0.000 1.015 74 V CB -0.517 30.732 31.823 -0.957 0.000 0.642 74 V HN 0.475 nan 8.190 nan 0.000 0.446 75 K N 0.467 120.368 120.400 -0.831 0.000 2.097 75 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 75 K C 2.250 178.588 176.600 -0.437 0.000 1.049 75 K CA 1.398 57.159 56.287 -0.876 0.000 0.933 75 K CB -0.626 31.600 32.500 -0.456 0.000 0.717 75 K HN 0.555 nan 8.250 nan 0.000 0.442 76 G N 1.485 110.143 108.800 -0.236 0.000 2.422 76 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.218 76 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.218 76 G C 1.512 176.411 174.900 -0.000 0.000 1.146 76 G CA 1.101 46.189 45.100 -0.020 0.000 0.769 76 G HN 0.418 nan 8.290 nan 0.000 0.547 77 S N -0.113 115.513 115.700 -0.124 0.000 2.603 77 S HA 0.000 4.469 4.470 -0.003 0.000 0.229 77 S C 1.074 175.705 174.600 0.052 0.000 0.972 77 S CA 1.055 59.239 58.200 -0.025 0.000 0.935 77 S CB -0.088 63.058 63.200 -0.090 0.000 0.769 77 S HN 0.303 nan 8.310 nan 0.000 0.536 78 D N 0.333 120.706 120.400 -0.044 0.000 2.772 78 D HA -0.200 4.438 4.640 -0.003 0.000 0.233 78 D C -0.367 176.120 176.300 0.312 0.000 1.143 78 D CA 1.052 55.130 54.000 0.129 0.000 0.700 78 D CB -1.975 38.926 40.800 0.168 0.000 1.076 78 D HN 0.701 nan 8.370 nan 0.000 0.430 79 W N -2.775 118.517 121.300 -0.014 0.000 3.834 79 W HA -0.262 4.397 4.660 -0.003 0.000 0.320 79 W C 1.446 178.007 176.519 0.069 0.000 1.201 79 W CA 0.691 58.031 57.345 -0.009 0.000 0.701 79 W CB -1.961 27.467 29.460 -0.053 0.000 2.264 79 W HN 0.409 nan 8.180 nan 0.000 1.413 80 G N -0.200 108.755 108.800 0.258 0.000 2.939 80 G HA2 0.167 4.125 3.960 -0.003 0.000 0.210 80 G HA3 0.167 4.125 3.960 -0.003 0.000 0.210 80 G C 0.663 175.683 174.900 0.200 0.000 1.160 80 G CA 0.689 45.998 45.100 0.348 0.000 0.770 80 G HN 0.365 nan 8.290 nan 0.000 0.543 81 C N -0.114 119.233 119.300 0.078 0.000 2.422 81 C HA 0.582 5.040 4.460 -0.003 0.000 0.364 81 C C -0.355 174.636 174.990 0.002 0.000 1.251 81 C CA -1.507 57.511 59.018 0.000 0.000 2.441 81 C CB 1.468 29.150 27.740 -0.096 0.000 2.393 81 C HN 0.202 nan 8.230 nan 0.000 0.606 82 D N 1.917 122.296 120.400 -0.035 0.000 2.339 82 D HA 0.147 4.785 4.640 -0.003 0.000 0.241 82 D C 0.941 177.211 176.300 -0.051 0.000 1.183 82 D CA 0.323 54.306 54.000 -0.027 0.000 0.859 82 D CB 1.219 41.987 40.800 -0.053 0.000 1.067 82 D HN 0.681 nan 8.370 nan 0.000 0.484 83 Q N 1.646 121.457 119.800 0.018 0.000 2.170 83 Q HA -0.170 4.169 4.340 -0.003 0.000 0.203 83 Q C 1.434 177.472 176.000 0.062 0.000 0.976 83 Q CA 1.158 57.026 55.803 0.109 0.000 0.858 83 Q CB 0.248 29.117 28.738 0.218 0.000 0.907 83 Q HN 0.352 nan 8.270 nan 0.000 0.433 84 K N -0.125 120.255 120.400 -0.032 0.000 2.097 84 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 84 K C 2.043 178.519 176.600 -0.207 0.000 1.049 84 K CA 1.229 57.452 56.287 -0.107 0.000 0.933 84 K CB -0.013 32.453 32.500 -0.057 0.000 0.717 84 K HN 0.013 nan 8.250 nan 0.000 0.442 85 V N 1.317 121.084 119.914 -0.244 0.000 2.358 85 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 85 V C 2.332 178.156 176.094 -0.449 0.000 1.047 85 V CA 2.007 64.009 62.300 -0.496 0.000 1.035 85 V CB -0.699 30.684 31.823 -0.732 0.000 0.658 85 V HN 0.357 nan 8.190 nan 0.000 0.452 86 A N -0.302 122.371 122.820 -0.245 0.000 1.940 86 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 86 A C 2.369 179.947 177.584 -0.010 0.000 1.176 86 A CA 1.611 53.613 52.037 -0.059 0.000 0.631 86 A CB -0.470 18.567 19.000 0.060 0.000 0.814 86 A HN 0.367 nan 8.150 nan 0.000 0.446 87 R N -0.806 119.534 120.500 -0.266 0.000 2.075 87 R HA -0.024 4.314 4.340 -0.003 0.000 0.232 87 R C 2.189 178.104 176.300 -0.641 0.000 1.126 87 R CA 1.688 57.344 56.100 -0.740 0.000 0.963 87 R CB -0.745 28.673 30.300 -1.469 0.000 0.858 87 R HN 0.685 nan 8.270 nan 0.000 0.435 88 M N -0.607 118.722 119.600 -0.450 0.000 2.108 88 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 88 M C 2.088 178.402 176.300 0.024 0.000 1.066 88 M CA 1.674 56.946 55.300 -0.047 0.000 1.107 88 M CB -0.518 32.136 32.600 0.088 0.000 1.356 88 M HN 0.034 nan 8.290 nan 0.000 0.406 89 F N 1.463 121.314 119.950 -0.165 0.000 2.051 89 F HA -0.181 4.344 4.527 -0.003 0.000 0.296 89 F C 2.278 178.036 175.800 -0.070 0.000 1.122 89 F CA 1.868 59.831 58.000 -0.062 0.000 1.201 89 F CB -0.823 38.100 39.000 -0.129 0.000 0.978 89 F HN -0.002 nan 8.300 nan 0.000 0.472 90 V N -0.438 119.173 119.914 -0.504 0.000 2.469 90 V HA -0.300 3.819 4.120 -0.003 0.000 0.251 90 V C 2.166 178.083 176.094 -0.295 0.000 1.064 90 V CA 2.436 64.400 62.300 -0.561 0.000 1.066 90 V CB -1.416 30.253 31.823 -0.256 0.000 0.667 90 V HN 0.654 nan 8.190 nan 0.000 0.461 91 N N 0.306 118.898 118.700 -0.179 0.000 2.409 91 N HA -0.090 4.649 4.740 -0.003 0.000 0.179 91 N C 1.561 177.034 175.510 -0.061 0.000 1.032 91 N CA 1.603 54.622 53.050 -0.051 0.000 0.898 91 N CB 0.163 38.697 38.487 0.077 0.000 0.971 91 N HN 0.648 nan 8.380 nan 0.000 0.441 92 T N -0.369 114.107 114.554 -0.130 0.000 3.015 92 T HA 0.231 4.579 4.350 -0.003 0.000 0.250 92 T C 1.877 176.460 174.700 -0.196 0.000 1.057 92 T CA 0.344 62.361 62.100 -0.140 0.000 1.066 92 T CB 0.209 69.001 68.868 -0.126 0.000 0.959 92 T HN 0.240 nan 8.240 nan 0.000 0.488 93 A N 2.590 125.224 122.820 -0.310 0.000 1.908 93 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 93 A C -0.060 177.431 177.584 -0.155 0.000 1.181 93 A CA 1.364 53.242 52.037 -0.265 0.000 0.627 93 A CB -1.516 17.228 19.000 -0.428 0.000 0.818 93 A HN 0.350 nan 8.150 nan 0.000 0.445 94 P HA -0.175 nan 4.420 nan 0.000 0.217 94 P C 1.115 178.348 177.300 -0.112 0.000 1.150 94 P CA 1.709 64.740 63.100 -0.114 0.000 0.832 94 P CB -0.089 31.565 31.700 -0.077 0.000 0.787 95 K N -0.485 119.857 120.400 -0.097 0.000 2.155 95 K HA 0.056 4.375 4.320 -0.003 0.000 0.203 95 K C 2.131 178.659 176.600 -0.120 0.000 1.052 95 K CA 1.350 57.588 56.287 -0.083 0.000 0.948 95 K CB -0.963 31.517 32.500 -0.033 0.000 0.728 95 K HN -0.032 nan 8.250 nan 0.000 0.448 96 A N 2.432 125.173 122.820 -0.133 0.000 1.877 96 A HA -0.121 4.198 4.320 -0.003 0.000 0.216 96 A C 2.236 179.772 177.584 -0.081 0.000 1.186 96 A CA 1.185 53.152 52.037 -0.117 0.000 0.620 96 A CB -0.462 18.503 19.000 -0.057 0.000 0.822 96 A HN 0.170 nan 8.150 nan 0.000 0.443 97 I N -0.257 120.253 120.570 -0.099 0.000 2.179 97 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 97 I C 2.587 178.644 176.117 -0.100 0.000 1.088 97 I CA 1.651 62.856 61.300 -0.158 0.000 1.357 97 I CB -1.227 36.519 38.000 -0.424 0.000 1.051 97 I HN 0.368 nan 8.210 nan 0.000 0.409 98 R N 0.289 120.711 120.500 -0.130 0.000 2.115 98 R HA -0.172 4.166 4.340 -0.003 0.000 0.230 98 R C 2.166 178.405 176.300 -0.103 0.000 1.111 98 R CA 1.128 57.174 56.100 -0.090 0.000 0.976 98 R CB -0.228 30.021 30.300 -0.085 0.000 0.870 98 R HN 0.444 nan 8.270 nan 0.000 0.445 99 E N 1.037 121.116 120.200 -0.201 0.000 2.072 99 E HA -0.141 4.208 4.350 -0.003 0.000 0.191 99 E C 1.843 178.082 176.600 -0.601 0.000 0.985 99 E CA 0.774 56.906 56.400 -0.446 0.000 0.801 99 E CB 0.070 29.421 29.700 -0.581 0.000 0.750 99 E HN 0.257 nan 8.360 nan 0.000 0.452 100 L N 0.358 121.411 121.223 -0.283 0.000 2.083 100 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 100 L C 2.626 179.610 176.870 0.189 0.000 1.083 100 L CA 0.952 55.789 54.840 -0.005 0.000 0.752 100 L CB -0.429 41.789 42.059 0.266 0.000 0.899 100 L HN 0.224 nan 8.230 nan 0.000 0.433 101 A N 0.059 123.068 122.820 0.314 0.000 1.933 101 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 101 A C 2.502 180.187 177.584 0.168 0.000 1.175 101 A CA 1.615 53.851 52.037 0.333 0.000 0.628 101 A CB -0.583 18.605 19.000 0.312 0.000 0.814 101 A HN 0.394 nan 8.150 nan 0.000 0.444 102 A N -1.831 121.040 122.820 0.084 0.000 2.015 102 A HA -0.071 4.247 4.320 -0.003 0.000 0.219 102 A C 1.560 179.309 177.584 0.274 0.000 1.163 102 A CA 1.030 53.134 52.037 0.111 0.000 0.646 102 A CB -0.604 18.417 19.000 0.035 0.000 0.806 102 A HN 0.715 nan 8.150 nan 0.000 0.448 103 W N -0.750 120.592 121.300 0.069 0.000 3.405 103 W HA 0.395 5.055 4.660 -0.001 0.000 0.300 103 W C 1.523 178.051 176.519 0.016 0.000 1.286 103 W CA 0.081 57.451 57.345 0.041 0.000 1.762 103 W CB -0.957 28.527 29.460 0.041 0.000 1.087 103 W HN 0.572 nan 8.180 nan 0.000 0.703 104 G N -0.531 108.395 108.800 0.211 0.000 2.175 104 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.244 104 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.244 104 G C 0.128 175.031 174.900 0.006 0.000 0.982 104 G CA -0.057 45.102 45.100 0.099 0.000 0.641 104 G HN -0.023 nan 8.290 nan 0.000 0.527 105 V N 3.233 123.120 119.914 -0.045 0.000 2.509 105 V HA 0.245 4.363 4.120 -0.003 0.000 0.297 105 V C -0.725 175.132 176.094 -0.395 0.000 1.014 105 V CA 0.222 62.332 62.300 -0.317 0.000 1.127 105 V CB 0.845 32.327 31.823 -0.568 0.000 0.925 105 V HN 0.331 nan 8.190 nan 0.000 0.480 106 P HA 0.043 nan 4.420 nan 0.000 0.230 106 P C -0.321 176.862 177.300 -0.196 0.000 1.791 106 P CA -0.436 62.550 63.100 -0.190 0.000 1.020 106 P CB -0.200 31.427 31.700 -0.122 0.000 1.977 107 W N 0.974 122.237 121.300 -0.062 0.000 2.257 107 W HA 0.025 4.683 4.660 -0.003 0.000 0.337 107 W C 1.072 177.490 176.519 -0.168 0.000 1.321 107 W CA 0.027 57.298 57.345 -0.123 0.000 1.267 107 W CB -0.119 29.282 29.460 -0.098 0.000 1.187 107 W HN 0.076 nan 8.180 nan 0.000 0.565 108 T N 5.612 120.130 114.554 -0.059 0.000 2.916 108 T HA 0.133 4.481 4.350 -0.003 0.000 0.303 108 T C 0.479 175.157 174.700 -0.036 0.000 1.025 108 T CA -0.426 61.581 62.100 -0.155 0.000 1.142 108 T CB 0.168 68.744 68.868 -0.487 0.000 0.947 108 T HN 0.095 nan 8.240 nan 0.000 0.544 109 R N 2.204 122.715 120.500 0.017 0.000 2.720 109 R HA 0.520 4.858 4.340 -0.003 0.000 0.272 109 R C 0.050 176.357 176.300 0.012 0.000 0.991 109 R CA -0.947 55.153 56.100 -0.001 0.000 1.010 109 R CB 1.092 31.363 30.300 -0.049 0.000 1.141 109 R HN 0.565 nan 8.270 nan 0.000 0.494 110 I N 3.184 123.642 120.570 -0.187 0.000 2.474 110 I HA 0.088 4.256 4.170 -0.003 0.000 0.287 110 I C 0.859 176.812 176.117 -0.273 0.000 1.048 110 I CA -0.079 61.006 61.300 -0.358 0.000 1.383 110 I CB 0.467 38.133 38.000 -0.556 0.000 1.412 110 I HN 0.436 nan 8.210 nan 0.000 0.531 111 H N 5.627 124.593 119.070 -0.173 0.000 2.572 111 H HA 0.425 4.979 4.556 -0.003 0.000 0.359 111 H C -1.008 174.377 175.328 0.096 0.000 1.134 111 H CA -1.156 54.848 56.048 -0.073 0.000 1.187 111 H CB 1.411 31.195 29.762 0.037 0.000 1.597 111 H HN 0.464 nan 8.280 nan 0.000 0.524 112 K N 1.499 122.097 120.400 0.330 0.000 2.414 112 K HA 0.339 4.657 4.320 -0.003 0.000 0.272 112 K C 0.234 176.845 176.600 0.018 0.000 0.993 112 K CA 1.348 57.675 56.287 0.066 0.000 0.964 112 K CB 0.199 32.735 32.500 0.059 0.000 0.925 112 K HN 1.064 nan 8.250 nan 0.000 0.487 113 G N 2.676 111.436 108.800 -0.066 0.000 2.371 113 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.663 113 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.663 113 G C -1.393 173.471 174.900 -0.060 0.000 1.311 113 G CA -0.842 44.243 45.100 -0.024 0.000 0.985 113 G HN 0.601 nan 8.290 nan 0.000 0.566 114 D N 0.053 120.451 120.400 -0.003 0.000 2.358 114 D HA 0.592 5.230 4.640 -0.003 0.000 0.244 114 D C 0.737 177.052 176.300 0.025 0.000 1.163 114 D CA 0.236 54.236 54.000 -0.000 0.000 0.945 114 D CB 1.380 42.189 40.800 0.016 0.000 1.152 114 D HN 0.653 nan 8.370 nan 0.000 0.451 115 R N 0.616 121.133 120.500 0.029 0.000 2.566 115 R HA 0.204 4.543 4.340 -0.003 0.000 0.271 115 R C -0.987 175.355 176.300 0.069 0.000 1.071 115 R CA -0.709 55.432 56.100 0.068 0.000 0.915 115 R CB 1.140 31.481 30.300 0.069 0.000 1.228 115 R HN 0.268 nan 8.270 nan 0.000 0.449 116 M N 3.509 123.159 119.600 0.083 0.000 2.341 116 M HA 0.294 4.772 4.480 -0.003 0.000 0.336 116 M C -0.348 176.005 176.300 0.087 0.000 1.489 116 M CA 0.172 55.514 55.300 0.070 0.000 1.278 116 M CB 0.335 32.975 32.600 0.066 0.000 1.657 116 M HN 0.659 nan 8.290 nan 0.000 0.455 117 A N 4.979 127.852 122.820 0.088 0.000 2.423 117 A HA 0.876 5.194 4.320 -0.003 0.000 0.304 117 A C -0.640 177.018 177.584 0.123 0.000 1.104 117 A CA -0.754 51.365 52.037 0.136 0.000 0.757 117 A CB 1.621 20.739 19.000 0.196 0.000 1.313 117 A HN 0.625 nan 8.150 nan 0.000 0.423 118 I N 2.006 122.666 120.570 0.151 0.000 2.336 118 I HA 0.329 4.497 4.170 -0.003 0.000 0.292 118 I C 0.275 176.520 176.117 0.213 0.000 0.991 118 I CA 0.200 61.566 61.300 0.111 0.000 1.227 118 I CB 1.109 39.132 38.000 0.039 0.000 1.366 118 I HN 0.675 nan 8.210 nan 0.000 0.466 119 I N 4.038 124.713 120.570 0.175 0.000 4.244 119 I HA 0.099 4.267 4.170 -0.003 0.000 0.318 119 I C 0.093 176.294 176.117 0.139 0.000 1.282 119 I CA 0.144 61.585 61.300 0.235 0.000 1.276 119 I CB 0.277 38.373 38.000 0.159 0.000 1.183 119 I HN 0.552 nan 8.210 nan 0.000 0.431 120 N N 1.986 120.731 118.700 0.074 0.000 2.708 120 N HA -0.201 4.537 4.740 -0.003 0.000 0.255 120 N C 0.214 175.749 175.510 0.040 0.000 1.046 120 N CA 0.888 53.961 53.050 0.038 0.000 0.715 120 N CB -0.750 37.750 38.487 0.021 0.000 0.895 120 N HN 0.640 nan 8.380 nan 0.000 0.545 121 A N -0.336 122.507 122.820 0.037 0.000 2.270 121 A HA 0.068 4.386 4.320 -0.003 0.000 0.166 121 A C 0.122 177.720 177.584 0.023 0.000 2.220 121 A CA 0.198 52.253 52.037 0.031 0.000 1.443 121 A CB 0.449 19.475 19.000 0.043 0.000 1.368 121 A HN 0.196 nan 8.150 nan 0.000 0.346 122 Q N 0.346 120.162 119.800 0.027 0.000 4.160 122 Q HA 0.082 4.420 4.340 -0.003 0.000 0.159 122 Q C -0.801 175.213 176.000 0.022 0.000 0.806 122 Q CA 0.044 55.857 55.803 0.017 0.000 0.820 122 Q CB 0.478 29.221 28.738 0.008 0.000 1.555 122 Q HN 0.596 nan 8.270 nan 0.000 0.430 123 K N -0.655 119.760 120.400 0.025 0.000 3.414 123 K HA 0.018 4.336 4.320 -0.003 0.000 0.297 123 K C 0.494 177.106 176.600 0.021 0.000 0.885 123 K CA 0.360 56.665 56.287 0.031 0.000 1.051 123 K CB -0.082 32.427 32.500 0.016 0.000 1.158 123 K HN 0.139 nan 8.250 nan 0.000 0.365 124 T N 0.262 114.825 114.554 0.015 0.000 2.889 124 T HA 0.065 4.413 4.350 -0.003 0.000 0.340 124 T C -0.052 174.654 174.700 0.010 0.000 1.145 124 T CA -0.153 61.951 62.100 0.007 0.000 0.986 124 T CB 0.619 69.485 68.868 -0.004 0.000 1.461 124 T HN 0.390 nan 8.240 nan 0.000 0.541 125 T N 1.348 115.904 114.554 0.003 0.000 2.907 125 T HA 0.604 4.952 4.350 -0.003 0.000 0.284 125 T C -0.340 174.352 174.700 -0.014 0.000 1.004 125 T CA -0.370 61.733 62.100 0.005 0.000 1.063 125 T CB 0.499 69.371 68.868 0.006 0.000 0.992 125 T HN 0.412 nan 8.240 nan 0.000 0.483 126 I N 1.909 122.470 120.570 -0.014 0.000 2.441 126 I HA 0.364 4.532 4.170 -0.003 0.000 0.295 126 I C 0.097 176.185 176.117 -0.048 0.000 0.994 126 I CA -0.674 60.598 61.300 -0.047 0.000 1.144 126 I CB 2.021 39.987 38.000 -0.057 0.000 1.314 126 I HN 0.501 nan 8.210 nan 0.000 0.445 127 T N 4.717 119.229 114.554 -0.070 0.000 2.807 127 T HA 0.344 4.693 4.350 -0.003 0.000 0.279 127 T C -0.552 174.074 174.700 -0.123 0.000 0.993 127 T CA -0.717 61.334 62.100 -0.082 0.000 0.970 127 T CB 1.414 70.241 68.868 -0.067 0.000 0.950 127 T HN 0.359 nan 8.240 nan 0.000 0.441 128 E N 2.735 122.840 120.200 -0.159 0.000 2.145 128 E HA 0.346 4.694 4.350 -0.003 0.000 0.270 128 E C -0.267 176.177 176.600 -0.259 0.000 0.906 128 E CA -0.687 55.580 56.400 -0.223 0.000 0.761 128 E CB 1.659 31.206 29.700 -0.255 0.000 1.116 128 E HN 0.522 nan 8.360 nan 0.000 0.408 129 E N 1.480 121.444 120.200 -0.394 0.000 2.425 129 E HA -0.058 4.290 4.350 -0.003 0.000 0.258 129 E C 0.904 177.222 176.600 -0.470 0.000 1.151 129 E CA 0.031 56.132 56.400 -0.499 0.000 0.958 129 E CB 0.522 29.665 29.700 -0.928 0.000 0.968 129 E HN 0.410 nan 8.360 nan 0.000 0.451 130 D N 0.697 120.916 120.400 -0.301 0.000 2.178 130 D HA -0.221 4.417 4.640 -0.003 0.000 0.201 130 D C 1.446 177.698 176.300 -0.081 0.000 0.980 130 D CA 1.029 54.950 54.000 -0.132 0.000 0.842 130 D CB -0.610 40.166 40.800 -0.040 0.000 0.948 130 D HN 0.526 nan 8.370 nan 0.000 0.472 131 F N 0.068 120.025 119.950 0.012 0.000 2.771 131 F HA 0.315 4.840 4.527 -0.003 0.000 0.299 131 F C 1.782 177.588 175.800 0.009 0.000 1.177 131 F CA -0.195 57.811 58.000 0.011 0.000 1.450 131 F CB -0.365 38.634 39.000 -0.002 0.000 1.114 131 F HN -0.188 nan 8.300 nan 0.000 0.587 132 R N -0.801 119.549 120.500 -0.251 0.000 2.308 132 R HA 0.034 4.372 4.340 -0.003 0.000 0.202 132 R C 0.584 176.827 176.300 -0.094 0.000 0.898 132 R CA -0.127 55.878 56.100 -0.158 0.000 1.046 132 R CB -0.381 29.726 30.300 -0.323 0.000 1.026 132 R HN 0.315 nan 8.270 nan 0.000 0.512 133 H N 0.635 119.624 119.070 -0.134 0.000 3.034 133 H HA -0.043 4.511 4.556 -0.003 0.000 0.324 133 H C 0.992 176.300 175.328 -0.032 0.000 1.015 133 H CA 1.987 57.989 56.048 -0.077 0.000 1.429 133 H CB 0.675 30.411 29.762 -0.043 0.000 1.429 133 H HN 0.504 nan 8.280 nan 0.000 0.585 134 G N 4.279 112.829 108.800 -0.417 0.000 2.176 134 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.253 134 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.253 134 G C 0.338 175.183 174.900 -0.092 0.000 0.979 134 G CA 0.364 45.343 45.100 -0.200 0.000 0.641 134 G HN 0.562 nan 8.290 nan 0.000 0.530 135 L N 0.541 121.703 121.223 -0.101 0.000 2.454 135 L HA 0.558 4.897 4.340 -0.003 0.000 0.256 135 L C 1.377 178.192 176.870 -0.091 0.000 1.136 135 L CA -1.220 53.577 54.840 -0.072 0.000 0.804 135 L CB 0.709 42.733 42.059 -0.059 0.000 1.181 135 L HN 0.038 nan 8.230 nan 0.000 0.469 136 I N 1.008 121.527 120.570 -0.084 0.000 2.598 136 I HA -0.020 4.148 4.170 -0.003 0.000 0.284 136 I C 0.505 176.590 176.117 -0.054 0.000 1.140 136 I CA 0.095 61.341 61.300 -0.091 0.000 1.420 136 I CB 0.082 37.944 38.000 -0.230 0.000 1.387 136 I HN 0.450 nan 8.210 nan 0.000 0.553 137 H N 4.826 123.846 119.070 -0.084 0.000 2.534 137 H HA 0.500 5.054 4.556 -0.003 0.000 0.364 137 H C -0.500 174.873 175.328 0.075 0.000 1.328 137 H CA -0.337 55.707 56.048 -0.007 0.000 1.415 137 H CB 1.448 31.213 29.762 0.005 0.000 1.573 137 H HN 0.552 nan 8.280 nan 0.000 0.601 138 S N 0.003 116.052 115.700 0.582 0.000 2.550 138 S HA 0.534 5.002 4.470 -0.003 0.000 0.270 138 S C -0.841 173.988 174.600 0.381 0.000 1.145 138 S CA -1.017 57.435 58.200 0.419 0.000 0.852 138 S CB 2.534 65.906 63.200 0.286 0.000 1.119 138 S HN 0.736 nan 8.310 nan 0.000 0.465 139 R N -0.009 120.603 120.500 0.188 0.000 2.905 139 R HA 0.689 5.027 4.340 -0.003 0.000 0.260 139 R C -1.716 174.397 176.300 -0.312 0.000 1.086 139 R CA -0.940 55.117 56.100 -0.072 0.000 0.978 139 R CB 0.545 30.592 30.300 -0.422 0.000 1.215 139 R HN 0.468 nan 8.270 nan 0.000 0.480 140 D N 0.476 120.303 120.400 -0.954 0.000 2.336 140 D HA 0.287 4.925 4.640 -0.003 0.000 0.249 140 D C -1.544 174.503 176.300 -0.422 0.000 1.213 140 D CA 0.236 53.513 54.000 -1.205 0.000 0.870 140 D CB 0.206 39.870 40.800 -1.894 0.000 1.076 140 D HN 0.396 nan 8.370 nan 0.000 0.483 141 F N 2.071 121.776 119.950 -0.409 0.000 2.672 141 F HA 0.464 4.989 4.527 -0.003 0.000 0.311 141 F C 0.741 176.436 175.800 -0.175 0.000 1.113 141 F CA 0.148 57.993 58.000 -0.258 0.000 0.996 141 F CB 1.647 40.524 39.000 -0.205 0.000 1.286 141 F HN 0.445 nan 8.300 nan 0.000 0.441 142 G N 2.131 110.421 108.800 -0.850 0.000 2.159 142 G HA2 0.106 4.064 3.960 -0.003 0.000 0.256 142 G HA3 0.106 4.064 3.960 -0.003 0.000 0.256 142 G C 1.217 175.924 174.900 -0.323 0.000 0.977 142 G CA 0.834 45.599 45.100 -0.558 0.000 0.652 142 G HN 2.369 nan 8.290 nan 0.000 0.531 143 G N -1.133 107.497 108.800 -0.284 0.000 2.168 143 G HA2 0.059 4.017 3.960 -0.003 0.000 0.257 143 G HA3 0.059 4.017 3.960 -0.003 0.000 0.257 143 G C 0.743 175.595 174.900 -0.080 0.000 0.997 143 G CA 1.617 46.612 45.100 -0.176 0.000 0.708 143 G HN 2.472 nan 8.290 nan 0.000 0.520 144 T N -2.346 112.177 114.554 -0.052 0.000 2.897 144 T HA 0.563 4.911 4.350 -0.003 0.000 0.294 144 T C 1.301 176.064 174.700 0.106 0.000 1.004 144 T CA 0.346 62.461 62.100 0.025 0.000 1.106 144 T CB 2.225 71.114 68.868 0.035 0.000 0.949 144 T HN 0.316 nan 8.240 nan 0.000 0.520 145 K N 1.107 121.575 120.400 0.114 0.000 2.026 145 K HA -0.071 4.247 4.320 -0.003 0.000 0.208 145 K C 0.730 177.463 176.600 0.222 0.000 1.048 145 K CA 1.044 57.423 56.287 0.153 0.000 0.929 145 K CB -0.021 32.536 32.500 0.095 0.000 0.713 145 K HN 0.450 nan 8.250 nan 0.000 0.439 146 K N 0.868 121.371 120.400 0.172 0.000 2.276 146 K HA 0.026 4.344 4.320 -0.003 0.000 0.285 146 K C -1.416 175.369 176.600 0.308 0.000 1.062 146 K CA -0.322 56.065 56.287 0.167 0.000 0.918 146 K CB 0.385 32.934 32.500 0.081 0.000 1.055 146 K HN 0.048 nan 8.250 nan 0.000 0.477 147 W N 5.429 126.733 121.300 0.007 0.000 2.605 147 W HA 0.167 4.825 4.660 -0.003 0.000 0.327 147 W C 0.801 177.328 176.519 0.013 0.000 1.332 147 W CA -0.416 56.940 57.345 0.019 0.000 1.403 147 W CB -0.074 29.407 29.460 0.035 0.000 1.452 147 W HN 0.620 nan 8.180 nan 0.000 0.503 148 R N 0.104 120.707 120.500 0.171 0.000 2.600 148 R HA 0.236 4.574 4.340 -0.003 0.000 0.392 148 R C -0.108 176.216 176.300 0.040 0.000 1.032 148 R CA -0.331 55.806 56.100 0.060 0.000 1.139 148 R CB -0.213 30.044 30.300 -0.071 0.000 1.400 148 R HN 0.002 nan 8.270 nan 0.000 0.566 149 T N 1.697 116.309 114.554 0.097 0.000 2.723 149 T HA 0.262 4.610 4.350 -0.003 0.000 0.297 149 T C -0.065 174.734 174.700 0.166 0.000 0.925 149 T CA -0.205 61.956 62.100 0.102 0.000 1.030 149 T CB 0.506 69.438 68.868 0.108 0.000 0.905 149 T HN 0.253 nan 8.240 nan 0.000 0.502 150 C N 4.487 123.860 119.300 0.123 0.000 2.459 150 C HA 0.770 5.229 4.460 -0.003 0.000 0.374 150 C C -0.234 175.037 174.990 0.469 0.000 1.241 150 C CA -0.837 58.270 59.018 0.149 0.000 2.352 150 C CB -0.803 26.712 27.740 -0.376 0.000 2.490 150 C HN 0.936 nan 8.230 nan 0.000 0.583 151 Y N -1.424 119.088 120.300 0.354 0.000 2.624 151 Y HA 0.600 5.148 4.550 -0.003 0.000 0.334 151 Y C -0.354 175.733 175.900 0.311 0.000 1.155 151 Y CA -1.369 56.923 58.100 0.321 0.000 1.046 151 Y CB 0.528 39.026 38.460 0.063 0.000 1.316 151 Y HN 0.583 nan 8.280 nan 0.000 0.457 152 T N 0.605 115.219 114.554 0.101 0.000 3.254 152 T HA 0.699 5.047 4.350 -0.003 0.000 0.385 152 T C 0.615 175.334 174.700 0.031 0.000 1.528 152 T CA 0.021 62.074 62.100 -0.079 0.000 1.212 152 T CB 0.023 68.745 68.868 -0.243 0.000 1.145 152 T HN 2.169 nan 8.240 nan 0.000 0.631 153 A N 3.817 126.702 122.820 0.109 0.000 5.391 153 A HA -0.256 4.062 4.320 -0.003 0.000 0.315 153 A C 1.224 178.919 177.584 0.185 0.000 1.874 153 A CA 1.352 53.501 52.037 0.187 0.000 0.714 153 A CB -1.753 17.280 19.000 0.055 0.000 1.335 153 A HN 1.039 nan 8.150 nan 0.000 0.382 154 D N 0.058 120.491 120.400 0.055 0.000 2.424 154 D HA 0.531 5.169 4.640 -0.003 0.000 0.220 154 D C 0.201 176.484 176.300 -0.029 0.000 1.150 154 D CA 1.018 55.019 54.000 0.001 0.000 0.831 154 D CB -0.177 40.609 40.800 -0.023 0.000 0.981 154 D HN 1.610 nan 8.370 nan 0.000 0.500 155 A N -0.015 122.792 122.820 -0.022 0.000 3.234 155 A HA 0.366 4.684 4.320 -0.003 0.000 0.247 155 A C 1.161 178.740 177.584 -0.009 0.000 0.938 155 A CA -0.505 51.511 52.037 -0.036 0.000 1.039 155 A CB 0.033 18.973 19.000 -0.101 0.000 1.197 155 A HN 0.024 nan 8.150 nan 0.000 0.498 156 T N -0.053 114.495 114.554 -0.010 0.000 2.674 156 T HA -0.114 4.234 4.350 -0.003 0.000 0.265 156 T C 2.190 176.868 174.700 -0.038 0.000 1.039 156 T CA 2.296 64.378 62.100 -0.030 0.000 1.150 156 T CB -0.239 68.665 68.868 0.061 0.000 0.864 156 T HN 0.705 nan 8.240 nan 0.000 0.427 157 G N 0.590 109.387 108.800 -0.004 0.000 2.440 157 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.218 157 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.218 157 G C 1.271 176.178 174.900 0.012 0.000 1.154 157 G CA 1.585 46.688 45.100 0.005 0.000 0.767 157 G HN 0.672 nan 8.290 nan 0.000 0.552 158 H N 1.216 120.235 119.070 -0.085 0.000 2.290 158 H HA -0.155 4.399 4.556 -0.003 0.000 0.298 158 H C 2.821 178.055 175.328 -0.156 0.000 1.087 158 H CA 3.098 59.068 56.048 -0.130 0.000 1.291 158 H CB -0.521 29.098 29.762 -0.239 0.000 1.369 158 H HN 0.361 nan 8.280 nan 0.000 0.492 159 T N -1.918 112.459 114.554 -0.295 0.000 2.867 159 T HA -0.150 4.198 4.350 -0.003 0.000 0.268 159 T C 2.198 176.777 174.700 -0.202 0.000 1.057 159 T CA 1.526 63.426 62.100 -0.333 0.000 1.136 159 T CB -0.334 68.373 68.868 -0.268 0.000 0.874 159 T HN 0.339 nan 8.240 nan 0.000 0.466 160 M N 0.217 119.724 119.600 -0.155 0.000 2.099 160 M HA 0.108 4.586 4.480 -0.003 0.000 0.262 160 M C 2.302 178.628 176.300 0.043 0.000 1.067 160 M CA 1.325 56.595 55.300 -0.051 0.000 1.124 160 M CB -0.497 32.103 32.600 0.000 0.000 1.353 160 M HN 0.240 nan 8.290 nan 0.000 0.410 161 L N -0.104 121.150 121.223 0.051 0.000 2.017 161 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 161 L C 2.035 178.967 176.870 0.103 0.000 1.073 161 L CA 1.966 56.859 54.840 0.089 0.000 0.745 161 L CB -0.742 41.386 42.059 0.115 0.000 0.894 161 L HN 0.095 nan 8.230 nan 0.000 0.432 162 F N -0.020 119.811 119.950 -0.199 0.000 2.171 162 F HA -0.165 4.361 4.527 -0.003 0.000 0.300 162 F C 2.509 178.239 175.800 -0.116 0.000 1.090 162 F CA 1.154 59.040 58.000 -0.191 0.000 1.293 162 F CB -1.329 37.485 39.000 -0.311 0.000 1.013 162 F HN 0.215 nan 8.300 nan 0.000 0.486 163 A N -0.303 122.578 122.820 0.103 0.000 1.873 163 A HA -0.112 4.207 4.320 -0.003 0.000 0.215 163 A C 2.375 179.988 177.584 0.049 0.000 1.186 163 A CA 1.907 53.999 52.037 0.091 0.000 0.616 163 A CB -1.178 17.927 19.000 0.175 0.000 0.823 163 A HN 0.162 nan 8.150 nan 0.000 0.442 164 V N -0.137 119.840 119.914 0.105 0.000 2.427 164 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 164 V C 3.010 179.065 176.094 -0.065 0.000 1.051 164 V CA 1.771 64.114 62.300 0.072 0.000 1.048 164 V CB -1.270 30.649 31.823 0.161 0.000 0.666 164 V HN 0.598 nan 8.190 nan 0.000 0.456 165 A N 0.581 123.352 122.820 -0.080 0.000 1.902 165 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 165 A C 2.073 179.560 177.584 -0.162 0.000 1.181 165 A CA 1.976 53.930 52.037 -0.138 0.000 0.623 165 A CB -0.633 18.236 19.000 -0.218 0.000 0.818 165 A HN 0.574 nan 8.150 nan 0.000 0.443 166 N N 0.052 118.654 118.700 -0.163 0.000 2.188 166 N HA -0.108 4.631 4.740 -0.003 0.000 0.184 166 N C 1.534 176.919 175.510 -0.209 0.000 1.018 166 N CA 1.192 54.146 53.050 -0.161 0.000 0.858 166 N CB -0.306 38.111 38.487 -0.118 0.000 0.989 166 N HN 0.440 nan 8.380 nan 0.000 0.426 167 E N 0.441 120.458 120.200 -0.305 0.000 2.106 167 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 167 E C 2.086 178.519 176.600 -0.279 0.000 0.984 167 E CA 0.358 56.492 56.400 -0.443 0.000 0.806 167 E CB -0.434 28.748 29.700 -0.863 0.000 0.750 167 E HN 0.321 nan 8.360 nan 0.000 0.458 168 C N 0.496 119.675 119.300 -0.201 0.000 2.429 168 C HA -0.069 4.390 4.460 -0.003 0.000 0.277 168 C C 2.822 177.745 174.990 -0.111 0.000 1.262 168 C CA 0.357 59.298 59.018 -0.128 0.000 1.733 168 C CB -1.078 26.606 27.740 -0.094 0.000 2.010 168 C HN 0.365 nan 8.230 nan 0.000 0.483 169 L N 0.678 121.829 121.223 -0.120 0.000 2.093 169 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 169 L C 2.666 179.479 176.870 -0.094 0.000 1.085 169 L CA 1.508 56.289 54.840 -0.098 0.000 0.755 169 L CB -0.719 41.280 42.059 -0.101 0.000 0.904 169 L HN 0.380 nan 8.230 nan 0.000 0.435 170 K N 0.832 121.160 120.400 -0.121 0.000 2.063 170 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 170 K C 1.985 178.530 176.600 -0.091 0.000 1.048 170 K CA 1.370 57.590 56.287 -0.112 0.000 0.928 170 K CB -0.063 32.345 32.500 -0.154 0.000 0.713 170 K HN 0.278 nan 8.250 nan 0.000 0.442 171 L N -0.355 120.808 121.223 -0.100 0.000 2.552 171 L HA 0.066 4.405 4.340 -0.003 0.000 0.227 171 L C 1.091 177.932 176.870 -0.048 0.000 1.146 171 L CA 0.598 55.396 54.840 -0.071 0.000 0.858 171 L CB -0.010 42.005 42.059 -0.074 0.000 0.969 171 L HN 0.616 nan 8.230 nan 0.000 0.451 172 G N 0.153 108.924 108.800 -0.049 0.000 2.137 172 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.237 172 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.237 172 G C 0.224 175.109 174.900 -0.025 0.000 1.002 172 G CA 0.005 45.085 45.100 -0.033 0.000 0.702 172 G HN 0.085 nan 8.290 nan 0.000 0.515 173 V N 0.768 120.663 119.914 -0.032 0.000 2.763 173 V HA 0.404 4.522 4.120 -0.003 0.000 0.306 173 V C 1.345 177.431 176.094 -0.014 0.000 1.059 173 V CA 0.884 63.172 62.300 -0.020 0.000 1.138 173 V CB 1.678 33.485 31.823 -0.026 0.000 0.940 173 V HN 0.633 nan 8.190 nan 0.000 0.489 174 S N 5.815 121.516 115.700 0.003 0.000 2.405 174 S HA 0.360 4.828 4.470 -0.003 0.000 0.291 174 S C -0.369 174.235 174.600 0.007 0.000 1.137 174 S CA -0.750 57.457 58.200 0.012 0.000 1.061 174 S CB -0.394 62.828 63.200 0.037 0.000 1.001 174 S HN 0.439 nan 8.310 nan 0.000 0.507 175 I N 5.436 126.001 120.570 -0.009 0.000 2.304 175 I HA 0.308 4.476 4.170 -0.003 0.000 0.291 175 I C 0.173 176.283 176.117 -0.011 0.000 1.018 175 I CA -0.072 61.215 61.300 -0.021 0.000 1.260 175 I CB 1.068 39.043 38.000 -0.041 0.000 1.390 175 I HN 0.681 nan 8.210 nan 0.000 0.475 176 Q N 5.133 124.926 119.800 -0.012 0.000 2.401 176 Q HA 0.242 4.580 4.340 -0.003 0.000 0.260 176 Q C -0.584 175.400 176.000 -0.026 0.000 1.034 176 Q CA -0.810 54.991 55.803 -0.002 0.000 0.737 176 Q CB 2.131 30.888 28.738 0.032 0.000 1.227 176 Q HN 0.596 nan 8.270 nan 0.000 0.488 177 D N 1.135 121.524 120.400 -0.019 0.000 2.466 177 D HA 0.207 4.845 4.640 -0.003 0.000 0.262 177 D C -0.109 176.185 176.300 -0.010 0.000 1.177 177 D CA -0.615 53.372 54.000 -0.022 0.000 1.035 177 D CB 0.679 41.466 40.800 -0.022 0.000 1.105 177 D HN 0.430 nan 8.370 nan 0.000 0.551 178 R N -1.695 118.801 120.500 -0.006 0.000 3.416 178 R HA -0.218 4.120 4.340 -0.003 0.000 0.263 178 R C -0.795 175.510 176.300 0.009 0.000 1.053 178 R CA 0.653 56.757 56.100 0.008 0.000 0.705 178 R CB -1.590 28.720 30.300 0.016 0.000 1.124 178 R HN 0.374 nan 8.270 nan 0.000 0.444 179 K N 0.923 121.315 120.400 -0.013 0.000 2.471 179 K HA 0.296 4.614 4.320 -0.003 0.000 0.252 179 K C -1.161 175.412 176.600 -0.045 0.000 0.938 179 K CA -0.635 55.632 56.287 -0.033 0.000 0.796 179 K CB 1.619 34.068 32.500 -0.084 0.000 1.161 179 K HN 0.219 nan 8.250 nan 0.000 0.425 180 E N 2.579 122.766 120.200 -0.021 0.000 2.199 180 E HA 0.600 4.948 4.350 -0.003 0.000 0.265 180 E C -1.257 175.324 176.600 -0.031 0.000 0.882 180 E CA -0.979 55.418 56.400 -0.006 0.000 0.759 180 E CB 1.395 31.139 29.700 0.073 0.000 1.148 180 E HN 0.671 nan 8.360 nan 0.000 0.412 181 A N 5.208 127.999 122.820 -0.048 0.000 2.404 181 A HA 0.275 4.593 4.320 -0.003 0.000 0.273 181 A C 0.777 178.350 177.584 -0.017 0.000 1.144 181 A CA -0.298 51.709 52.037 -0.050 0.000 0.806 181 A CB -0.342 18.621 19.000 -0.063 0.000 1.080 181 A HN 0.757 nan 8.150 nan 0.000 0.509 182 I N -0.589 119.967 120.570 -0.025 0.000 4.139 182 I HA 0.634 4.802 4.170 -0.003 0.000 0.335 182 I C 0.475 176.598 176.117 0.009 0.000 1.327 182 I CA 0.328 61.611 61.300 -0.028 0.000 1.112 182 I CB 0.224 38.128 38.000 -0.160 0.000 1.058 182 I HN 0.558 nan 8.210 nan 0.000 0.396 183 A N 1.321 124.154 122.820 0.022 0.000 2.599 183 A HA 0.719 5.037 4.320 -0.003 0.000 0.294 183 A C -1.514 176.087 177.584 0.028 0.000 1.055 183 A CA -0.507 51.565 52.037 0.058 0.000 0.683 183 A CB 1.137 20.218 19.000 0.135 0.000 1.278 183 A HN 0.197 nan 8.150 nan 0.000 0.412 184 L N 1.762 122.998 121.223 0.023 0.000 2.322 184 L HA 0.544 4.882 4.340 -0.003 0.000 0.279 184 L C -0.505 176.237 176.870 -0.215 0.000 1.036 184 L CA -0.604 54.207 54.840 -0.048 0.000 0.807 184 L CB 1.571 43.609 42.059 -0.034 0.000 1.226 184 L HN 0.610 nan 8.230 nan 0.000 0.433 185 I N 2.572 122.921 120.570 -0.368 0.000 2.325 185 I HA 0.255 4.423 4.170 -0.003 0.000 0.291 185 I C -0.384 175.471 176.117 -0.436 0.000 1.019 185 I CA -0.277 60.509 61.300 -0.857 0.000 1.302 185 I CB 0.552 38.276 38.000 -0.460 0.000 1.401 185 I HN 0.679 nan 8.210 nan 0.000 0.485 186 H N 3.919 122.658 119.070 -0.552 0.000 3.012 186 H HA 0.721 5.275 4.556 -0.003 0.000 0.367 186 H C -1.288 174.082 175.328 0.071 0.000 1.211 186 H CA -0.940 54.985 56.048 -0.205 0.000 1.139 186 H CB 1.658 31.328 29.762 -0.153 0.000 1.838 186 H HN 0.536 nan 8.280 nan 0.000 0.550 187 Q N 1.014 120.872 119.800 0.096 0.000 2.403 187 Q HA 0.205 4.543 4.340 -0.003 0.000 0.267 187 Q C -1.246 174.870 176.000 0.193 0.000 0.991 187 Q CA -0.580 55.346 55.803 0.206 0.000 0.906 187 Q CB 1.518 30.473 28.738 0.361 0.000 1.422 187 Q HN 0.940 nan 8.270 nan 0.000 0.400 188 D N 2.356 122.855 120.400 0.165 0.000 2.837 188 D HA -0.211 4.428 4.640 -0.003 0.000 0.230 188 D C 0.576 176.930 176.300 0.089 0.000 1.152 188 D CA 1.876 55.953 54.000 0.127 0.000 0.736 188 D CB -1.328 39.558 40.800 0.143 0.000 1.084 188 D HN 1.130 nan 8.370 nan 0.000 0.429 189 G N -0.496 108.358 108.800 0.090 0.000 2.143 189 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.248 189 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.248 189 G C 0.141 175.013 174.900 -0.047 0.000 0.991 189 G CA 0.830 45.946 45.100 0.026 0.000 0.689 189 G HN 0.502 nan 8.290 nan 0.000 0.522 190 K N -0.922 119.405 120.400 -0.121 0.000 2.375 190 K HA 0.592 4.910 4.320 -0.003 0.000 0.249 190 K C -0.446 175.827 176.600 -0.545 0.000 0.942 190 K CA -0.712 55.394 56.287 -0.303 0.000 0.806 190 K CB 2.397 34.704 32.500 -0.322 0.000 1.227 190 K HN 0.218 nan 8.250 nan 0.000 0.430 191 C N 2.873 121.922 119.300 -0.418 0.000 2.307 191 C HA 0.410 4.868 4.460 -0.003 0.000 0.340 191 C C 0.060 174.851 174.990 -0.332 0.000 1.275 191 C CA -0.344 58.483 59.018 -0.318 0.000 1.811 191 C CB -0.916 26.749 27.740 -0.126 0.000 2.372 191 C HN 0.861 nan 8.230 nan 0.000 0.531 192 Y N 4.354 124.672 120.300 0.029 0.000 2.531 192 Y HA 0.463 5.011 4.550 -0.003 0.000 0.249 192 Y C 1.319 177.228 175.900 0.016 0.000 1.168 192 Y CA 0.454 58.575 58.100 0.033 0.000 1.226 192 Y CB -0.111 38.358 38.460 0.015 0.000 1.177 192 Y HN 1.090 nan 8.280 nan 0.000 0.527 193 G N -0.067 108.790 108.800 0.096 0.000 2.260 193 G HA2 0.451 4.409 3.960 -0.003 0.000 0.250 193 G HA3 0.451 4.409 3.960 -0.003 0.000 0.250 193 G C -1.617 173.292 174.900 0.016 0.000 1.340 193 G CA -0.368 44.777 45.100 0.075 0.000 1.056 193 G HN 0.436 nan 8.290 nan 0.000 0.471 194 A N -1.525 121.322 122.820 0.045 0.000 2.572 194 A HA 0.829 5.147 4.320 -0.003 0.000 0.295 194 A C -0.787 176.838 177.584 0.068 0.000 1.072 194 A CA -0.131 51.915 52.037 0.015 0.000 0.691 194 A CB 1.790 20.785 19.000 -0.008 0.000 1.291 194 A HN 1.812 nan 8.150 nan 0.000 0.404 195 V N 1.310 121.255 119.914 0.051 0.000 2.465 195 V HA 0.481 4.599 4.120 -0.003 0.000 0.279 195 V C -0.201 175.929 176.094 0.061 0.000 1.045 195 V CA -0.234 62.121 62.300 0.091 0.000 0.938 195 V CB 1.150 33.037 31.823 0.107 0.000 0.986 195 V HN 0.633 nan 8.190 nan 0.000 0.467 196 V N 5.564 125.536 119.914 0.098 0.000 2.604 196 V HA 0.542 4.660 4.120 -0.003 0.000 0.305 196 V C -0.030 176.091 176.094 0.046 0.000 1.043 196 V CA -0.907 61.415 62.300 0.036 0.000 0.888 196 V CB 2.054 33.863 31.823 -0.024 0.000 0.995 196 V HN 0.879 nan 8.190 nan 0.000 0.429 197 R N 2.555 123.056 120.500 0.001 0.000 2.338 197 R HA 0.317 4.655 4.340 -0.003 0.000 0.317 197 R C -0.605 175.719 176.300 0.040 0.000 0.968 197 R CA -0.551 55.554 56.100 0.008 0.000 0.849 197 R CB 1.009 31.278 30.300 -0.051 0.000 1.128 197 R HN 0.808 nan 8.270 nan 0.000 0.448 198 D N 5.391 125.827 120.400 0.060 0.000 2.339 198 D HA 0.017 4.655 4.640 -0.003 0.000 0.256 198 D C 1.186 177.527 176.300 0.068 0.000 1.214 198 D CA 0.005 54.044 54.000 0.064 0.000 0.877 198 D CB 1.034 41.878 40.800 0.073 0.000 1.111 198 D HN 0.634 nan 8.370 nan 0.000 0.478 199 L N 3.427 124.689 121.223 0.064 0.000 2.191 199 L HA -0.154 4.184 4.340 -0.003 0.000 0.212 199 L C 2.222 179.136 176.870 0.074 0.000 1.103 199 L CA 0.510 55.393 54.840 0.072 0.000 0.769 199 L CB -0.131 41.962 42.059 0.057 0.000 0.908 199 L HN 0.350 nan 8.230 nan 0.000 0.438 200 V N -0.536 119.420 119.914 0.069 0.000 2.331 200 V HA -0.183 3.935 4.120 -0.003 0.000 0.242 200 V C 2.569 178.729 176.094 0.109 0.000 1.034 200 V CA 2.237 64.585 62.300 0.079 0.000 1.027 200 V CB -0.556 31.299 31.823 0.054 0.000 0.667 200 V HN 0.614 nan 8.190 nan 0.000 0.457 201 T N -2.965 111.641 114.554 0.086 0.000 3.057 201 T HA 0.285 4.633 4.350 -0.003 0.000 0.254 201 T C 1.622 176.391 174.700 0.114 0.000 1.094 201 T CA 1.091 63.241 62.100 0.083 0.000 1.088 201 T CB 0.673 69.566 68.868 0.042 0.000 0.934 201 T HN 0.977 nan 8.240 nan 0.000 0.497 202 G N 1.516 110.378 108.800 0.104 0.000 2.179 202 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.260 202 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.260 202 G C -0.261 174.677 174.900 0.063 0.000 0.977 202 G CA 0.047 45.201 45.100 0.090 0.000 0.641 202 G HN 0.597 nan 8.290 nan 0.000 0.533 203 D N 0.799 121.235 120.400 0.060 0.000 2.443 203 D HA 0.297 4.935 4.640 -0.003 0.000 0.239 203 D C 0.832 177.164 176.300 0.053 0.000 1.136 203 D CA 0.300 54.331 54.000 0.051 0.000 0.879 203 D CB 0.773 41.604 40.800 0.051 0.000 1.195 203 D HN 0.105 nan 8.370 nan 0.000 0.443 204 I N 3.579 124.177 120.570 0.047 0.000 2.321 204 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 204 I C 0.499 176.659 176.117 0.072 0.000 0.998 204 I CA -0.404 60.927 61.300 0.051 0.000 1.227 204 I CB 0.615 38.637 38.000 0.037 0.000 1.368 204 I HN 0.156 nan 8.210 nan 0.000 0.466 205 I N 4.495 125.132 120.570 0.112 0.000 2.730 205 I HA 0.606 4.774 4.170 -0.003 0.000 0.298 205 I C 0.024 176.243 176.117 0.171 0.000 1.089 205 I CA -0.894 60.480 61.300 0.124 0.000 1.041 205 I CB 2.325 40.428 38.000 0.172 0.000 1.235 205 I HN 0.584 nan 8.210 nan 0.000 0.423 206 A N 4.761 127.636 122.820 0.091 0.000 2.260 206 A HA 0.644 4.962 4.320 -0.003 0.000 0.314 206 A C -1.490 176.133 177.584 0.066 0.000 1.257 206 A CA -0.168 51.936 52.037 0.112 0.000 0.871 206 A CB 0.067 19.109 19.000 0.071 0.000 1.166 206 A HN 0.540 nan 8.150 nan 0.000 0.522 207 Y N 2.368 122.677 120.300 0.015 0.000 2.417 207 Y HA 0.414 4.962 4.550 -0.004 0.000 0.336 207 Y C 0.483 176.384 175.900 0.001 0.000 0.961 207 Y CA -0.549 57.554 58.100 0.005 0.000 1.215 207 Y CB 1.567 40.024 38.460 -0.006 0.000 1.120 207 Y HN 0.610 nan 8.280 nan 0.000 0.499 208 V N 0.798 120.756 119.914 0.073 0.000 2.612 208 V HA 1.029 5.147 4.120 -0.003 0.000 0.301 208 V C -0.160 175.892 176.094 -0.070 0.000 1.046 208 V CA -0.847 61.494 62.300 0.068 0.000 0.946 208 V CB 1.273 33.167 31.823 0.117 0.000 1.003 208 V HN 0.799 nan 8.190 nan 0.000 0.459 209 A N 2.908 125.713 122.820 -0.025 0.000 2.610 209 A HA 0.641 4.959 4.320 -0.003 0.000 0.291 209 A C 0.238 177.851 177.584 0.049 0.000 1.086 209 A CA -0.654 51.291 52.037 -0.153 0.000 0.677 209 A CB 1.481 20.433 19.000 -0.081 0.000 1.278 209 A HN 0.782 nan 8.150 nan 0.000 0.414 210 K N -0.068 120.346 120.400 0.022 0.000 2.366 210 K HA 0.219 4.537 4.320 -0.003 0.000 0.198 210 K C 0.757 177.499 176.600 0.238 0.000 1.044 210 K CA 1.106 57.466 56.287 0.122 0.000 0.973 210 K CB 0.255 32.772 32.500 0.028 0.000 0.767 210 K HN 0.828 nan 8.250 nan 0.000 0.475 211 G N 0.097 109.021 108.800 0.208 0.000 2.746 211 G HA2 0.347 4.305 3.960 -0.003 0.000 0.297 211 G HA3 0.347 4.305 3.960 -0.003 0.000 0.297 211 G C -1.314 173.879 174.900 0.489 0.000 1.426 211 G CA -0.425 44.921 45.100 0.410 0.000 0.989 211 G HN -0.163 nan 8.290 nan 0.000 0.520 212 T N 1.298 116.143 114.554 0.486 0.000 2.848 212 T HA 0.600 4.948 4.350 -0.003 0.000 0.285 212 T C -0.753 173.979 174.700 0.052 0.000 0.995 212 T CA -0.368 61.891 62.100 0.264 0.000 0.970 212 T CB 1.614 70.553 68.868 0.118 0.000 0.976 212 T HN 0.523 nan 8.240 nan 0.000 0.441 213 L N 4.227 125.311 121.223 -0.232 0.000 2.356 213 L HA 0.674 5.012 4.340 -0.003 0.000 0.277 213 L C -1.235 175.498 176.870 -0.229 0.000 0.996 213 L CA -0.896 53.687 54.840 -0.429 0.000 0.822 213 L CB 0.922 42.364 42.059 -1.029 0.000 1.256 213 L HN 0.644 nan 8.230 nan 0.000 0.413 214 I N 5.321 125.793 120.570 -0.164 0.000 2.312 214 I HA 0.433 4.602 4.170 -0.003 0.000 0.290 214 I C 0.220 176.265 176.117 -0.120 0.000 1.008 214 I CA -0.254 60.974 61.300 -0.119 0.000 1.226 214 I CB 1.715 39.662 38.000 -0.089 0.000 1.371 214 I HN 0.758 nan 8.210 nan 0.000 0.468 215 A N 3.644 126.401 122.820 -0.105 0.000 3.253 215 A HA 0.267 4.586 4.320 -0.003 0.000 0.290 215 A C 0.777 178.325 177.584 -0.061 0.000 0.950 215 A CA -0.372 51.611 52.037 -0.089 0.000 0.986 215 A CB -0.351 18.590 19.000 -0.098 0.000 1.104 215 A HN 0.733 nan 8.150 nan 0.000 0.481 216 T N -2.471 112.050 114.554 -0.055 0.000 3.219 216 T HA 0.461 4.809 4.350 -0.003 0.000 0.249 216 T C 1.170 175.848 174.700 -0.037 0.000 1.099 216 T CA 0.783 62.858 62.100 -0.041 0.000 0.988 216 T CB -0.373 68.473 68.868 -0.037 0.000 0.999 216 T HN 2.065 nan 8.240 nan 0.000 0.550 217 G N 0.251 109.026 108.800 -0.042 0.000 2.642 217 G HA2 0.198 4.156 3.960 -0.003 0.000 0.231 217 G HA3 0.198 4.156 3.960 -0.003 0.000 0.231 217 G C 0.091 174.926 174.900 -0.109 0.000 1.338 217 G CA -0.573 44.490 45.100 -0.061 0.000 0.883 217 G HN 0.929 nan 8.290 nan 0.000 0.570 218 G N -1.757 106.925 108.800 -0.196 0.000 2.557 218 G HA2 0.669 4.627 3.960 -0.003 0.000 0.292 218 G HA3 0.669 4.627 3.960 -0.003 0.000 0.292 218 G C 0.206 174.987 174.900 -0.199 0.000 1.237 218 G CA 0.360 45.260 45.100 -0.333 0.000 0.978 218 G HN 1.714 nan 8.290 nan 0.000 0.498 219 Y N -1.853 118.353 120.300 -0.157 0.000 2.734 219 Y HA 0.470 5.018 4.550 -0.003 0.000 0.278 219 Y C 1.659 177.523 175.900 -0.060 0.000 1.108 219 Y CA -0.747 57.292 58.100 -0.100 0.000 1.211 219 Y CB -0.008 38.405 38.460 -0.079 0.000 1.182 219 Y HN 0.455 nan 8.280 nan 0.000 0.547 220 G N 1.285 109.976 108.800 -0.181 0.000 2.462 220 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.220 220 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.220 220 G C 1.644 176.576 174.900 0.052 0.000 1.121 220 G CA 0.336 45.373 45.100 -0.106 0.000 0.758 220 G HN 0.214 nan 8.290 nan 0.000 0.559 221 R N 0.711 121.217 120.500 0.011 0.000 2.339 221 R HA 0.044 4.382 4.340 -0.003 0.000 0.199 221 R C 2.261 178.596 176.300 0.058 0.000 1.018 221 R CA 0.303 56.419 56.100 0.027 0.000 1.036 221 R CB -0.789 29.503 30.300 -0.014 0.000 0.899 221 R HN 0.770 nan 8.270 nan 0.000 0.473 222 I N -3.636 116.986 120.570 0.086 0.000 3.111 222 I HA 0.011 4.180 4.170 -0.003 0.000 0.272 222 I C 0.010 176.076 176.117 -0.085 0.000 1.268 222 I CA 0.297 61.592 61.300 -0.008 0.000 1.467 222 I CB -0.191 37.782 38.000 -0.045 0.000 1.087 222 I HN -0.214 nan 8.210 nan 0.000 0.467 223 Y N 1.783 122.099 120.300 0.026 0.000 2.376 223 Y HA 0.279 4.828 4.550 -0.003 0.000 0.325 223 Y C 1.532 177.450 175.900 0.029 0.000 1.199 223 Y CA -0.465 57.658 58.100 0.038 0.000 1.206 223 Y CB 1.407 39.875 38.460 0.014 0.000 1.229 223 Y HN -0.151 nan 8.280 nan 0.000 0.480 224 K N 1.297 121.822 120.400 0.208 0.000 2.031 224 K HA -0.048 4.270 4.320 -0.003 0.000 0.205 224 K C -0.532 176.139 176.600 0.118 0.000 1.049 224 K CA 1.062 57.429 56.287 0.133 0.000 0.939 224 K CB -0.065 32.512 32.500 0.130 0.000 0.717 224 K HN 0.733 nan 8.250 nan 0.000 0.438 225 N N 0.593 119.391 118.700 0.162 0.000 2.437 225 N HA 0.089 4.827 4.740 -0.003 0.000 0.259 225 N C -1.270 174.275 175.510 0.057 0.000 0.983 225 N CA -0.305 52.811 53.050 0.110 0.000 0.937 225 N CB 1.830 40.417 38.487 0.168 0.000 1.122 225 N HN 0.041 nan 8.380 nan 0.000 0.499 226 T N -0.894 113.660 114.554 0.001 0.000 2.889 226 T HA 0.191 4.540 4.350 -0.003 0.000 0.315 226 T C 0.889 175.556 174.700 -0.054 0.000 1.291 226 T CA -0.599 61.465 62.100 -0.060 0.000 1.028 226 T CB 1.296 70.120 68.868 -0.074 0.000 1.235 226 T HN 0.486 nan 8.240 nan 0.000 0.491 227 T N 0.402 114.935 114.554 -0.036 0.000 3.081 227 T HA 0.223 4.571 4.350 -0.003 0.000 0.255 227 T C 0.687 175.380 174.700 -0.011 0.000 1.113 227 T CA 0.060 62.168 62.100 0.012 0.000 1.082 227 T CB -0.610 68.354 68.868 0.160 0.000 0.939 227 T HN 0.619 nan 8.240 nan 0.000 0.506 228 N N 1.693 120.297 118.700 -0.161 0.000 2.453 228 N HA 0.427 5.165 4.740 -0.003 0.000 0.253 228 N C 0.238 175.555 175.510 -0.321 0.000 1.252 228 N CA -0.359 52.418 53.050 -0.455 0.000 0.917 228 N CB 0.497 38.716 38.487 -0.448 0.000 1.117 228 N HN 0.457 nan 8.380 nan 0.000 0.442 229 A N 0.721 123.278 122.820 -0.438 0.000 2.429 229 A HA 0.053 4.371 4.320 -0.003 0.000 0.242 229 A C 1.569 179.077 177.584 -0.126 0.000 1.088 229 A CA -0.513 51.450 52.037 -0.123 0.000 0.784 229 A CB 0.121 19.125 19.000 0.008 0.000 1.038 229 A HN 0.662 nan 8.150 nan 0.000 0.501 230 V N 0.214 120.090 119.914 -0.063 0.000 3.078 230 V HA -0.117 4.001 4.120 -0.003 0.000 0.265 230 V C 1.537 177.603 176.094 -0.047 0.000 1.122 230 V CA 2.102 64.372 62.300 -0.050 0.000 1.141 230 V CB -1.481 30.325 31.823 -0.028 0.000 0.735 230 V HN 1.141 nan 8.190 nan 0.000 0.498 231 V N -3.013 116.871 119.914 -0.050 0.000 3.649 231 V HA 0.247 4.365 4.120 -0.003 0.000 0.275 231 V C 1.310 177.370 176.094 -0.056 0.000 1.281 231 V CA 0.202 62.478 62.300 -0.039 0.000 1.143 231 V CB -1.592 30.218 31.823 -0.020 0.000 0.892 231 V HN 0.536 nan 8.190 nan 0.000 0.441 232 C N 2.297 121.536 119.300 -0.101 0.000 2.861 232 C HA 0.373 4.831 4.460 -0.003 0.000 0.542 232 C C 1.403 176.353 174.990 -0.067 0.000 1.074 232 C CA -0.193 58.753 59.018 -0.120 0.000 1.232 232 C CB -2.198 25.396 27.740 -0.243 0.000 1.433 232 C HN 0.629 nan 8.230 nan 0.000 0.606 233 E N 0.401 120.584 120.200 -0.028 0.000 2.481 233 E HA 0.187 4.535 4.350 -0.003 0.000 0.198 233 E C 1.690 178.308 176.600 0.029 0.000 1.027 233 E CA 0.263 56.664 56.400 0.001 0.000 0.900 233 E CB 0.343 30.036 29.700 -0.012 0.000 0.993 233 E HN 0.796 nan 8.360 nan 0.000 0.482 234 G N 2.404 111.228 108.800 0.040 0.000 2.179 234 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.257 234 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.257 234 G C 1.096 175.996 174.900 0.000 0.000 1.010 234 G CA 0.923 46.055 45.100 0.054 0.000 0.736 234 G HN 0.421 nan 8.290 nan 0.000 0.513 235 T N -2.842 111.712 114.554 0.001 0.000 2.915 235 T HA 0.117 4.465 4.350 -0.003 0.000 0.269 235 T C 2.464 177.157 174.700 -0.012 0.000 1.071 235 T CA 1.611 63.712 62.100 0.002 0.000 1.132 235 T CB -0.307 68.581 68.868 0.034 0.000 0.878 235 T HN 1.136 nan 8.240 nan 0.000 0.479 236 G N 1.515 110.306 108.800 -0.015 0.000 2.408 236 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.217 236 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.217 236 G C 1.682 176.558 174.900 -0.040 0.000 1.150 236 G CA 1.291 46.374 45.100 -0.029 0.000 0.776 236 G HN 0.543 nan 8.290 nan 0.000 0.542 237 T N 1.791 116.323 114.554 -0.036 0.000 2.708 237 T HA 0.028 4.376 4.350 -0.003 0.000 0.266 237 T C 2.821 177.469 174.700 -0.087 0.000 1.037 237 T CA 1.470 63.535 62.100 -0.058 0.000 1.146 237 T CB -0.407 68.420 68.868 -0.067 0.000 0.865 237 T HN 0.354 nan 8.240 nan 0.000 0.435 238 A N 2.170 124.936 122.820 -0.090 0.000 1.902 238 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 238 A C 2.376 179.900 177.584 -0.100 0.000 1.181 238 A CA 1.652 53.619 52.037 -0.117 0.000 0.623 238 A CB -0.917 18.020 19.000 -0.105 0.000 0.818 238 A HN 0.733 nan 8.150 nan 0.000 0.443 239 I N -2.800 117.733 120.570 -0.062 0.000 2.361 239 I HA -0.076 4.092 4.170 -0.003 0.000 0.251 239 I C 2.343 178.424 176.117 -0.061 0.000 1.133 239 I CA 1.435 62.707 61.300 -0.047 0.000 1.413 239 I CB -0.525 37.460 38.000 -0.025 0.000 1.073 239 I HN 0.186 nan 8.210 nan 0.000 0.424 240 A N 1.715 124.491 122.820 -0.074 0.000 1.897 240 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 240 A C 2.282 179.811 177.584 -0.092 0.000 1.181 240 A CA 1.572 53.557 52.037 -0.088 0.000 0.620 240 A CB -0.829 18.120 19.000 -0.085 0.000 0.821 240 A HN 0.506 nan 8.150 nan 0.000 0.443 241 L N 0.341 121.511 121.223 -0.089 0.000 2.083 241 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 241 L C 1.908 178.734 176.870 -0.074 0.000 1.083 241 L CA 2.172 56.968 54.840 -0.073 0.000 0.752 241 L CB -0.547 41.454 42.059 -0.097 0.000 0.899 241 L HN 0.491 nan 8.230 nan 0.000 0.433 242 E N -1.100 119.031 120.200 -0.114 0.000 2.515 242 E HA -0.136 4.212 4.350 -0.003 0.000 0.201 242 E C 1.716 178.305 176.600 -0.017 0.000 1.071 242 E CA 0.976 57.315 56.400 -0.103 0.000 0.880 242 E CB -0.177 29.453 29.700 -0.117 0.000 0.828 242 E HN 0.731 nan 8.360 nan 0.000 0.540 243 T N -3.123 111.392 114.554 -0.065 0.000 3.055 243 T HA 0.084 4.432 4.350 -0.003 0.000 0.265 243 T C 1.721 176.341 174.700 -0.134 0.000 1.111 243 T CA 0.591 62.584 62.100 -0.177 0.000 1.118 243 T CB 0.167 68.757 68.868 -0.464 0.000 0.909 243 T HN 0.246 nan 8.240 nan 0.000 0.501 244 G N 1.011 109.789 108.800 -0.037 0.000 2.184 244 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.264 244 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.264 244 G C 0.661 175.546 174.900 -0.026 0.000 0.975 244 G CA 0.599 45.714 45.100 0.026 0.000 0.642 244 G HN 0.603 nan 8.290 nan 0.000 0.536 245 I N 0.005 120.513 120.570 -0.103 0.000 3.570 245 I HA 0.409 4.578 4.170 -0.003 0.000 0.270 245 I C 1.838 177.896 176.117 -0.098 0.000 1.162 245 I CA 0.337 61.576 61.300 -0.102 0.000 1.413 245 I CB -0.201 37.710 38.000 -0.148 0.000 1.437 245 I HN 0.291 nan 8.210 nan 0.000 0.457 246 A N 1.868 124.612 122.820 -0.126 0.000 2.483 246 A HA 0.272 4.591 4.320 -0.003 0.000 0.238 246 A C -0.233 177.307 177.584 -0.075 0.000 1.070 246 A CA 0.329 52.301 52.037 -0.108 0.000 0.770 246 A CB 0.094 19.021 19.000 -0.122 0.000 1.008 246 A HN 0.379 nan 8.150 nan 0.000 0.497 247 Q N 0.377 120.137 119.800 -0.067 0.000 2.301 247 Q HA 0.645 4.983 4.340 -0.003 0.000 0.267 247 Q C -1.160 174.808 176.000 -0.052 0.000 1.035 247 Q CA -0.582 55.189 55.803 -0.054 0.000 0.856 247 Q CB 2.043 30.749 28.738 -0.053 0.000 1.337 247 Q HN 0.693 nan 8.270 nan 0.000 0.450 248 L N 0.736 121.928 121.223 -0.051 0.000 2.309 248 L HA 0.662 5.000 4.340 -0.003 0.000 0.282 248 L C 0.331 177.174 176.870 -0.046 0.000 1.036 248 L CA -0.844 53.964 54.840 -0.053 0.000 0.806 248 L CB 1.436 43.450 42.059 -0.074 0.000 1.220 248 L HN 0.680 nan 8.230 nan 0.000 0.429 249 G N 0.560 109.344 108.800 -0.027 0.000 2.388 249 G HA2 0.250 4.208 3.960 -0.003 0.000 0.330 249 G HA3 0.250 4.208 3.960 -0.003 0.000 0.330 249 G C -0.012 174.871 174.900 -0.029 0.000 1.142 249 G CA -0.479 44.611 45.100 -0.017 0.000 0.908 249 G HN 0.727 nan 8.290 nan 0.000 0.473 250 N N 0.966 119.644 118.700 -0.037 0.000 2.702 250 N HA -0.156 4.582 4.740 -0.003 0.000 0.261 250 N C 1.507 176.976 175.510 -0.068 0.000 0.965 250 N CA 0.389 53.379 53.050 -0.099 0.000 0.795 250 N CB -0.244 38.037 38.487 -0.343 0.000 0.909 250 N HN 0.433 nan 8.380 nan 0.000 0.546 251 M N -0.188 119.395 119.600 -0.028 0.000 2.358 251 M HA -0.133 4.345 4.480 -0.003 0.000 0.264 251 M C 2.012 178.358 176.300 0.076 0.000 1.064 251 M CA 1.341 56.635 55.300 -0.009 0.000 1.093 251 M CB -0.419 32.096 32.600 -0.143 0.000 1.401 251 M HN 0.417 nan 8.290 nan 0.000 0.440 252 E N 0.301 120.527 120.200 0.043 0.000 2.418 252 E HA 0.016 4.365 4.350 -0.003 0.000 0.197 252 E C 0.340 177.022 176.600 0.137 0.000 1.026 252 E CA 0.486 56.937 56.400 0.086 0.000 0.862 252 E CB -0.316 29.372 29.700 -0.021 0.000 0.799 252 E HN 0.298 nan 8.360 nan 0.000 0.518 253 A N 2.118 124.956 122.820 0.030 0.000 2.671 253 A HA 0.420 4.738 4.320 -0.003 0.000 0.306 253 A C -0.344 177.275 177.584 0.059 0.000 1.473 253 A CA -0.450 51.582 52.037 -0.009 0.000 1.155 253 A CB 0.097 18.818 19.000 -0.465 0.000 1.123 253 A HN 0.070 nan 8.150 nan 0.000 0.545 254 V N 3.014 123.018 119.914 0.150 0.000 2.495 254 V HA 0.352 4.470 4.120 -0.003 0.000 0.298 254 V C 0.101 176.242 176.094 0.079 0.000 1.031 254 V CA -0.571 61.752 62.300 0.039 0.000 0.871 254 V CB 1.666 33.523 31.823 0.056 0.000 0.988 254 V HN 0.926 nan 8.190 nan 0.000 0.432 255 Q N 2.574 122.355 119.800 -0.031 0.000 2.256 255 Q HA 0.611 4.949 4.340 -0.003 0.000 0.257 255 Q C -1.712 174.257 176.000 -0.050 0.000 0.936 255 Q CA -0.471 55.381 55.803 0.081 0.000 0.903 255 Q CB 1.469 30.270 28.738 0.106 0.000 1.263 255 Q HN 0.597 nan 8.270 nan 0.000 0.440 256 F N 0.805 120.731 119.950 -0.041 0.000 2.483 256 F HA 0.348 4.873 4.527 -0.003 0.000 0.329 256 F C -0.149 175.628 175.800 -0.040 0.000 1.064 256 F CA -0.658 57.315 58.000 -0.046 0.000 0.986 256 F CB 1.387 40.322 39.000 -0.107 0.000 1.218 256 F HN 0.593 nan 8.300 nan 0.000 0.484 257 H N 3.312 122.403 119.070 0.034 0.000 2.466 257 H HA 0.328 4.883 4.556 -0.003 0.000 0.338 257 H C -1.926 173.371 175.328 -0.051 0.000 1.091 257 H CA -2.091 53.880 56.048 -0.129 0.000 1.207 257 H CB 2.179 31.731 29.762 -0.350 0.000 1.466 257 H HN 0.195 nan 8.280 nan 0.000 0.493 258 P HA -0.100 nan 4.420 nan 0.000 0.220 258 P C 0.399 177.758 177.300 0.098 0.000 1.152 258 P CA 1.050 64.130 63.100 -0.033 0.000 0.812 258 P CB 0.362 31.974 31.700 -0.146 0.000 0.792 259 T N -4.506 110.213 114.554 0.275 0.000 3.313 259 T HA 0.456 4.804 4.350 -0.003 0.000 0.263 259 T C -2.843 171.931 174.700 0.124 0.000 0.983 259 T CA -2.077 60.140 62.100 0.194 0.000 0.963 259 T CB -0.140 68.809 68.868 0.135 0.000 1.141 259 T HN 0.000 nan 8.240 nan 0.000 0.526 260 P HA 0.326 nan 4.420 nan 0.000 0.277 260 P C -0.072 177.248 177.300 0.032 0.000 1.240 260 P CA -0.885 62.194 63.100 -0.036 0.000 0.798 260 P CB 0.571 32.251 31.700 -0.033 0.000 0.979 261 L N 3.401 124.624 121.223 -0.001 0.000 2.453 261 L HA 0.263 4.601 4.340 -0.003 0.000 0.272 261 L C -0.580 176.323 176.870 0.055 0.000 1.182 261 L CA 0.133 54.994 54.840 0.034 0.000 0.858 261 L CB -0.680 41.376 42.059 -0.004 0.000 1.120 261 L HN 0.180 nan 8.230 nan 0.000 0.474 262 F N 7.245 127.139 119.950 -0.093 0.000 2.421 262 F HA 0.571 5.096 4.527 -0.003 0.000 0.337 262 F C -1.635 174.071 175.800 -0.156 0.000 1.105 262 F CA -1.876 56.048 58.000 -0.127 0.000 1.049 262 F CB 1.345 40.239 39.000 -0.176 0.000 1.139 262 F HN 0.527 nan 8.300 nan 0.000 0.479 263 P HA 0.048 nan 4.420 nan 0.000 0.275 263 P C 0.843 177.839 177.300 -0.508 0.000 1.310 263 P CA 0.525 62.912 63.100 -1.188 0.000 0.904 263 P CB 0.287 31.020 31.700 -1.611 0.000 1.381 264 S N 0.230 115.717 115.700 -0.355 0.000 2.382 264 S HA 0.022 4.490 4.470 -0.003 0.000 0.228 264 S C 1.877 176.375 174.600 -0.171 0.000 1.027 264 S CA 1.576 59.632 58.200 -0.239 0.000 0.991 264 S CB -1.591 61.491 63.200 -0.196 0.000 0.823 264 S HN 0.299 nan 8.310 nan 0.000 0.469 265 G N 0.812 109.535 108.800 -0.129 0.000 2.175 265 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.244 265 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.244 265 G C 0.056 174.887 174.900 -0.115 0.000 0.982 265 G CA 0.034 45.083 45.100 -0.085 0.000 0.641 265 G HN 0.609 nan 8.290 nan 0.000 0.527 266 I N 1.389 121.859 120.570 -0.167 0.000 2.587 266 I HA 0.159 4.327 4.170 -0.003 0.000 0.284 266 I C 1.084 177.102 176.117 -0.165 0.000 1.134 266 I CA -0.603 60.566 61.300 -0.218 0.000 1.410 266 I CB 0.607 38.380 38.000 -0.378 0.000 1.392 266 I HN 0.148 nan 8.210 nan 0.000 0.545 267 L N 8.626 129.749 121.223 -0.166 0.000 2.499 267 L HA 0.111 4.449 4.340 -0.003 0.000 0.273 267 L C -0.350 176.428 176.870 -0.153 0.000 1.195 267 L CA 0.721 55.433 54.840 -0.213 0.000 0.882 267 L CB 0.152 42.074 42.059 -0.229 0.000 1.133 267 L HN 0.416 nan 8.230 nan 0.000 0.483 268 L N 5.434 126.572 121.223 -0.142 0.000 2.313 268 L HA 0.229 4.567 4.340 -0.003 0.000 0.273 268 L C 0.558 177.420 176.870 -0.014 0.000 1.028 268 L CA -0.534 54.280 54.840 -0.045 0.000 0.871 268 L CB 1.190 43.253 42.059 0.007 0.000 1.242 268 L HN 0.688 nan 8.230 nan 0.000 0.434 269 T N 0.817 115.366 114.554 -0.008 0.000 2.870 269 T HA -0.188 4.160 4.350 -0.003 0.000 0.311 269 T C 1.357 176.130 174.700 0.121 0.000 1.052 269 T CA 0.706 62.842 62.100 0.059 0.000 1.131 269 T CB 0.484 69.359 68.868 0.012 0.000 1.082 269 T HN 0.824 nan 8.240 nan 0.000 0.511 270 E N 2.404 122.729 120.200 0.209 0.000 2.267 270 E HA -0.114 4.234 4.350 -0.003 0.000 0.197 270 E C 2.072 178.698 176.600 0.044 0.000 0.998 270 E CA 1.147 57.609 56.400 0.104 0.000 0.830 270 E CB -0.776 28.948 29.700 0.040 0.000 0.751 270 E HN 0.919 nan 8.360 nan 0.000 0.491 271 G N 0.447 109.283 108.800 0.060 0.000 2.479 271 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.220 271 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.220 271 G C 1.556 176.453 174.900 -0.004 0.000 1.115 271 G CA 0.885 45.984 45.100 -0.002 0.000 0.757 271 G HN 0.392 nan 8.290 nan 0.000 0.560 272 C N -0.027 119.278 119.300 0.008 0.000 2.436 272 C HA 0.019 4.477 4.460 -0.003 0.000 0.277 272 C C 2.962 177.947 174.990 -0.008 0.000 1.241 272 C CA 0.841 59.864 59.018 0.010 0.000 1.721 272 C CB -0.815 26.936 27.740 0.018 0.000 2.043 272 C HN 0.483 nan 8.230 nan 0.000 0.472 273 R N 0.539 121.021 120.500 -0.030 0.000 2.073 273 R HA -0.022 4.316 4.340 -0.003 0.000 0.229 273 R C 2.525 178.785 176.300 -0.067 0.000 1.120 273 R CA 1.492 57.554 56.100 -0.063 0.000 0.967 273 R CB -0.815 29.432 30.300 -0.089 0.000 0.862 273 R HN 0.612 nan 8.270 nan 0.000 0.436 274 G N 0.999 109.757 108.800 -0.069 0.000 2.462 274 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 274 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 274 G C 0.604 175.471 174.900 -0.056 0.000 1.121 274 G CA 1.069 46.119 45.100 -0.083 0.000 0.758 274 G HN 0.241 nan 8.290 nan 0.000 0.559 275 D N -0.895 119.494 120.400 -0.018 0.000 2.348 275 D HA 0.304 4.942 4.640 -0.003 0.000 0.211 275 D C 1.776 178.069 176.300 -0.010 0.000 0.998 275 D CA 1.124 55.137 54.000 0.023 0.000 0.873 275 D CB 0.247 41.141 40.800 0.155 0.000 0.925 275 D HN 0.374 nan 8.370 nan 0.000 0.524 276 G N -0.813 107.971 108.800 -0.027 0.000 2.200 276 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.145 276 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.145 276 G C 0.651 175.519 174.900 -0.053 0.000 1.021 276 G CA -0.348 44.723 45.100 -0.047 0.000 0.720 276 G HN 0.468 nan 8.290 nan 0.000 0.494 277 G N 0.182 108.956 108.800 -0.045 0.000 2.484 277 G HA2 0.460 4.418 3.960 -0.003 0.000 0.235 277 G HA3 0.460 4.418 3.960 -0.003 0.000 0.235 277 G C -0.006 174.824 174.900 -0.116 0.000 1.282 277 G CA 0.105 45.169 45.100 -0.060 0.000 0.857 277 G HN 0.375 nan 8.290 nan 0.000 0.571 278 I N 1.640 122.115 120.570 -0.158 0.000 2.433 278 I HA 0.298 4.467 4.170 -0.003 0.000 0.292 278 I C 0.155 176.101 176.117 -0.285 0.000 1.001 278 I CA -0.774 60.383 61.300 -0.237 0.000 1.119 278 I CB 1.598 39.445 38.000 -0.256 0.000 1.289 278 I HN 0.264 nan 8.210 nan 0.000 0.438 279 L N 6.606 127.613 121.223 -0.359 0.000 2.292 279 L HA 0.476 4.814 4.340 -0.003 0.000 0.284 279 L C 0.285 176.907 176.870 -0.414 0.000 1.065 279 L CA -0.446 54.183 54.840 -0.352 0.000 0.806 279 L CB 0.774 42.546 42.059 -0.478 0.000 1.175 279 L HN 0.534 nan 8.230 nan 0.000 0.431 280 R N 0.976 121.445 120.500 -0.052 0.000 2.854 280 R HA 0.432 4.771 4.340 -0.003 0.000 0.271 280 R C -1.154 175.477 176.300 0.551 0.000 0.994 280 R CA -0.933 55.236 56.100 0.115 0.000 0.945 280 R CB 1.947 32.103 30.300 -0.240 0.000 1.194 280 R HN 0.640 nan 8.270 nan 0.000 0.476 281 D N -0.316 120.433 120.400 0.582 0.000 2.567 281 D HA 0.036 4.674 4.640 -0.003 0.000 0.275 281 D C 0.912 177.528 176.300 0.527 0.000 1.195 281 D CA -0.767 53.531 54.000 0.497 0.000 1.087 281 D CB -0.074 41.034 40.800 0.513 0.000 1.165 281 D HN 0.159 nan 8.370 nan 0.000 0.609 282 V N -0.315 119.799 119.914 0.334 0.000 2.453 282 V HA -0.188 3.930 4.120 -0.003 0.000 0.252 282 V C 0.516 176.820 176.094 0.350 0.000 1.068 282 V CA 2.208 64.710 62.300 0.337 0.000 1.070 282 V CB -0.577 31.330 31.823 0.140 0.000 0.664 282 V HN 0.446 nan 8.190 nan 0.000 0.461 283 D N -0.723 119.866 120.400 0.315 0.000 2.340 283 D HA 0.235 4.873 4.640 -0.003 0.000 0.217 283 D C 1.570 178.063 176.300 0.322 0.000 1.081 283 D CA 0.911 55.070 54.000 0.265 0.000 0.842 283 D CB 0.515 41.434 40.800 0.198 0.000 0.934 283 D HN 0.631 nan 8.370 nan 0.000 0.511 284 G N 1.674 110.728 108.800 0.425 0.000 2.159 284 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.256 284 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.256 284 G C 0.241 175.306 174.900 0.275 0.000 0.977 284 G CA 0.169 45.526 45.100 0.428 0.000 0.652 284 G HN 0.525 nan 8.290 nan 0.000 0.531 285 H N 0.770 119.974 119.070 0.224 0.000 2.767 285 H HA 0.488 5.042 4.556 -0.003 0.000 0.316 285 H C 0.907 176.330 175.328 0.158 0.000 1.059 285 H CA -0.276 55.881 56.048 0.181 0.000 1.461 285 H CB 0.437 30.330 29.762 0.219 0.000 1.475 285 H HN 0.367 nan 8.280 nan 0.000 0.531 286 R N 5.490 125.705 120.500 -0.476 0.000 2.357 286 R HA 0.022 4.360 4.340 -0.003 0.000 0.330 286 R C 0.058 175.852 176.300 -0.845 0.000 1.102 286 R CA -0.033 55.739 56.100 -0.548 0.000 0.974 286 R CB -0.312 29.770 30.300 -0.364 0.000 1.002 286 R HN 0.774 nan 8.270 nan 0.000 0.463 287 F N 3.063 122.678 119.950 -0.559 0.000 2.530 287 F HA 0.104 4.630 4.527 -0.003 0.000 0.292 287 F C 1.389 177.129 175.800 -0.099 0.000 1.109 287 F CA -0.315 57.449 58.000 -0.394 0.000 1.450 287 F CB -0.184 38.479 39.000 -0.561 0.000 1.114 287 F HN 0.298 nan 8.300 nan 0.000 0.560 288 M N 1.625 120.920 119.600 -0.509 0.000 2.106 288 M HA -0.087 4.391 4.480 -0.003 0.000 0.259 288 M C -0.540 175.767 176.300 0.011 0.000 1.068 288 M CA 1.585 56.794 55.300 -0.152 0.000 1.100 288 M CB -2.496 29.909 32.600 -0.325 0.000 1.351 288 M HN 0.085 nan 8.290 nan 0.000 0.404 289 P HA -0.135 nan 4.420 nan 0.000 0.219 289 P C 0.837 178.143 177.300 0.010 0.000 1.146 289 P CA 1.175 64.257 63.100 -0.031 0.000 0.808 289 P CB -0.135 31.527 31.700 -0.062 0.000 0.779 290 D N -1.992 118.418 120.400 0.017 0.000 2.178 290 D HA -0.137 4.501 4.640 -0.003 0.000 0.202 290 D C 1.636 177.839 176.300 -0.162 0.000 0.974 290 D CA 1.380 55.335 54.000 -0.075 0.000 0.841 290 D CB -0.504 40.221 40.800 -0.125 0.000 0.953 290 D HN 0.330 nan 8.370 nan 0.000 0.478 291 Y N 0.482 120.822 120.300 0.067 0.000 2.389 291 Y HA 0.126 4.674 4.550 -0.003 0.000 0.292 291 Y C 0.839 176.767 175.900 0.046 0.000 1.117 291 Y CA 0.328 58.470 58.100 0.069 0.000 1.195 291 Y CB 0.604 39.122 38.460 0.096 0.000 1.076 291 Y HN -0.237 nan 8.280 nan 0.000 0.548 292 E N 0.162 120.469 120.200 0.179 0.000 3.037 292 E HA 0.224 4.572 4.350 -0.003 0.000 0.220 292 E C -2.260 174.370 176.600 0.049 0.000 1.142 292 E CA -1.762 54.697 56.400 0.099 0.000 0.888 292 E CB 0.989 30.735 29.700 0.076 0.000 1.329 292 E HN 0.181 nan 8.360 nan 0.000 0.409 293 P HA -0.215 nan 4.420 nan 0.000 0.217 293 P C 1.304 178.611 177.300 0.013 0.000 1.148 293 P CA 1.357 64.468 63.100 0.017 0.000 0.828 293 P CB 0.672 32.381 31.700 0.016 0.000 0.783 294 E N -0.694 119.519 120.200 0.021 0.000 2.035 294 E HA -0.129 4.220 4.350 -0.003 0.000 0.191 294 E C 1.916 178.523 176.600 0.012 0.000 0.966 294 E CA 0.819 57.230 56.400 0.019 0.000 0.823 294 E CB -0.149 29.569 29.700 0.029 0.000 0.791 294 E HN -0.176 nan 8.360 nan 0.000 0.459 295 K N 0.532 120.943 120.400 0.018 0.000 2.103 295 K HA -0.035 4.283 4.320 -0.003 0.000 0.204 295 K C 0.412 177.001 176.600 -0.019 0.000 1.052 295 K CA 0.952 57.242 56.287 0.005 0.000 0.945 295 K CB -0.039 32.470 32.500 0.015 0.000 0.722 295 K HN 0.142 nan 8.250 nan 0.000 0.443 296 K N -0.776 119.614 120.400 -0.018 0.000 1.898 296 K HA -0.241 4.077 4.320 -0.003 0.000 0.256 296 K C 0.787 177.337 176.600 -0.085 0.000 1.652 296 K CA 1.772 58.028 56.287 -0.052 0.000 0.589 296 K CB -1.173 31.286 32.500 -0.068 0.000 0.785 296 K HN 0.286 nan 8.250 nan 0.000 0.824 297 E N 1.745 121.866 120.200 -0.130 0.000 2.472 297 E HA -0.139 4.209 4.350 -0.003 0.000 0.200 297 E C 1.349 177.877 176.600 -0.119 0.000 1.046 297 E CA 1.310 57.618 56.400 -0.153 0.000 0.871 297 E CB -0.124 29.461 29.700 -0.190 0.000 0.806 297 E HN 0.501 nan 8.360 nan 0.000 0.533 298 L N 0.981 122.149 121.223 -0.092 0.000 2.685 298 L HA 0.283 4.621 4.340 -0.003 0.000 0.233 298 L C 1.073 177.898 176.870 -0.075 0.000 1.173 298 L CA -0.360 54.430 54.840 -0.083 0.000 0.961 298 L CB -0.003 42.020 42.059 -0.059 0.000 1.217 298 L HN -0.001 nan 8.230 nan 0.000 0.478 299 A N -0.289 122.488 122.820 -0.072 0.000 2.310 299 A HA 0.264 4.582 4.320 -0.003 0.000 0.260 299 A C 0.682 178.209 177.584 -0.096 0.000 1.112 299 A CA -0.124 51.881 52.037 -0.053 0.000 0.804 299 A CB 0.349 19.332 19.000 -0.028 0.000 1.081 299 A HN 0.147 nan 8.150 nan 0.000 0.499 300 S N -0.960 114.688 115.700 -0.087 0.000 2.558 300 S HA -0.011 4.458 4.470 -0.003 0.000 0.293 300 S C 1.583 176.051 174.600 -0.220 0.000 1.292 300 S CA 0.329 58.420 58.200 -0.181 0.000 1.063 300 S CB 0.085 63.166 63.200 -0.198 0.000 0.831 300 S HN 0.779 nan 8.310 nan 0.000 0.499 301 R N 3.075 123.400 120.500 -0.291 0.000 2.103 301 R HA -0.198 4.140 4.340 -0.003 0.000 0.242 301 R C 1.588 177.734 176.300 -0.256 0.000 1.142 301 R CA 2.536 58.458 56.100 -0.298 0.000 0.960 301 R CB -0.703 29.375 30.300 -0.370 0.000 0.858 301 R HN 0.854 nan 8.270 nan 0.000 0.439 302 D N -0.612 119.613 120.400 -0.291 0.000 2.123 302 D HA -0.139 4.499 4.640 -0.003 0.000 0.196 302 D C 1.848 178.065 176.300 -0.138 0.000 0.992 302 D CA 1.579 55.447 54.000 -0.221 0.000 0.833 302 D CB 0.175 40.793 40.800 -0.304 0.000 0.954 302 D HN 0.135 nan 8.370 nan 0.000 0.455 303 V N -0.394 119.458 119.914 -0.104 0.000 2.379 303 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 303 V C 2.512 178.563 176.094 -0.072 0.000 1.044 303 V CA 1.027 63.303 62.300 -0.040 0.000 1.036 303 V CB -0.266 31.564 31.823 0.012 0.000 0.664 303 V HN 0.144 nan 8.190 nan 0.000 0.453 304 V N 0.005 119.858 119.914 -0.101 0.000 2.287 304 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 304 V C 2.584 178.622 176.094 -0.093 0.000 1.053 304 V CA 2.411 64.655 62.300 -0.094 0.000 1.027 304 V CB -0.869 30.881 31.823 -0.121 0.000 0.646 304 V HN 0.552 nan 8.190 nan 0.000 0.447 305 S N -0.464 115.157 115.700 -0.132 0.000 2.359 305 S HA -0.233 4.235 4.470 -0.003 0.000 0.224 305 S C 2.099 176.578 174.600 -0.201 0.000 1.035 305 S CA 1.726 59.835 58.200 -0.152 0.000 1.018 305 S CB -0.357 62.737 63.200 -0.178 0.000 0.876 305 S HN 0.532 nan 8.310 nan 0.000 0.448 306 R N 0.644 121.007 120.500 -0.228 0.000 2.073 306 R HA 0.021 4.359 4.340 -0.003 0.000 0.234 306 R C 2.544 178.810 176.300 -0.058 0.000 1.134 306 R CA 1.007 56.958 56.100 -0.248 0.000 0.952 306 R CB -0.213 29.998 30.300 -0.148 0.000 0.850 306 R HN 0.208 nan 8.270 nan 0.000 0.433 307 R N 0.579 121.014 120.500 -0.108 0.000 2.081 307 R HA -0.041 4.297 4.340 -0.003 0.000 0.235 307 R C 2.207 178.358 176.300 -0.249 0.000 1.131 307 R CA 1.422 57.357 56.100 -0.276 0.000 0.960 307 R CB -0.586 29.533 30.300 -0.303 0.000 0.856 307 R HN 0.322 nan 8.270 nan 0.000 0.436 308 M N 0.097 119.645 119.600 -0.087 0.000 2.108 308 M HA -0.166 4.312 4.480 -0.003 0.000 0.261 308 M C 2.011 178.244 176.300 -0.113 0.000 1.066 308 M CA 1.454 56.713 55.300 -0.069 0.000 1.107 308 M CB -0.277 32.332 32.600 0.015 0.000 1.356 308 M HN -0.016 nan 8.290 nan 0.000 0.406 309 I N 0.137 120.666 120.570 -0.069 0.000 2.315 309 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 309 I C 2.113 178.251 176.117 0.034 0.000 1.117 309 I CA 1.581 62.875 61.300 -0.009 0.000 1.404 309 I CB -1.355 36.667 38.000 0.036 0.000 1.071 309 I HN 0.379 nan 8.210 nan 0.000 0.419 310 E N -0.203 120.035 120.200 0.064 0.000 2.077 310 E HA -0.282 4.066 4.350 -0.003 0.000 0.193 310 E C 2.181 178.764 176.600 -0.029 0.000 0.989 310 E CA 1.363 57.768 56.400 0.008 0.000 0.800 310 E CB -0.227 29.458 29.700 -0.025 0.000 0.746 310 E HN 0.480 nan 8.360 nan 0.000 0.452 311 H N 0.465 119.387 119.070 -0.246 0.000 2.387 311 H HA -0.034 4.520 4.556 -0.003 0.000 0.299 311 H C 1.848 177.050 175.328 -0.209 0.000 1.090 311 H CA 1.352 57.254 56.048 -0.243 0.000 1.332 311 H CB -0.018 29.363 29.762 -0.636 0.000 1.386 311 H HN 0.099 nan 8.280 nan 0.000 0.516 312 I N -0.200 120.256 120.570 -0.191 0.000 2.315 312 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 312 I C 2.262 178.283 176.117 -0.159 0.000 1.117 312 I CA 1.083 62.263 61.300 -0.200 0.000 1.404 312 I CB -0.202 37.705 38.000 -0.156 0.000 1.071 312 I HN 0.237 nan 8.210 nan 0.000 0.419 313 R N 0.944 121.377 120.500 -0.111 0.000 2.189 313 R HA -0.098 4.240 4.340 -0.003 0.000 0.223 313 R C 1.764 178.006 176.300 -0.096 0.000 1.092 313 R CA 0.774 56.820 56.100 -0.089 0.000 0.989 313 R CB -0.195 30.060 30.300 -0.075 0.000 0.876 313 R HN 0.351 nan 8.270 nan 0.000 0.457 314 K N -0.178 120.151 120.400 -0.118 0.000 2.525 314 K HA 0.042 4.360 4.320 -0.003 0.000 0.192 314 K C 0.767 177.279 176.600 -0.146 0.000 1.029 314 K CA 0.539 56.760 56.287 -0.111 0.000 1.029 314 K CB 0.484 32.933 32.500 -0.085 0.000 0.814 314 K HN 0.357 nan 8.250 nan 0.000 0.503 315 G N 1.893 110.594 108.800 -0.166 0.000 2.132 315 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.234 315 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.234 315 G C 0.585 175.374 174.900 -0.185 0.000 0.989 315 G CA 0.291 45.303 45.100 -0.147 0.000 0.676 315 G HN 0.184 nan 8.290 nan 0.000 0.522 316 K N 0.773 120.984 120.400 -0.314 0.000 2.397 316 K HA 0.452 4.770 4.320 -0.003 0.000 0.202 316 K C 1.549 178.008 176.600 -0.235 0.000 1.022 316 K CA 0.660 56.752 56.287 -0.327 0.000 1.141 316 K CB -0.117 31.952 32.500 -0.717 0.000 0.857 316 K HN 0.549 nan 8.250 nan 0.000 0.514 317 G N -0.261 108.401 108.800 -0.230 0.000 2.572 317 G HA2 0.313 4.271 3.960 -0.003 0.000 0.261 317 G HA3 0.313 4.271 3.960 -0.003 0.000 0.261 317 G C -0.818 173.935 174.900 -0.245 0.000 1.197 317 G CA -0.583 44.372 45.100 -0.243 0.000 0.870 317 G HN 0.026 nan 8.290 nan 0.000 0.548 318 V N 2.031 121.682 119.914 -0.437 0.000 2.406 318 V HA 0.167 4.286 4.120 -0.003 0.000 0.272 318 V C -0.045 175.803 176.094 -0.411 0.000 1.043 318 V CA -0.781 61.236 62.300 -0.472 0.000 0.915 318 V CB 1.215 32.461 31.823 -0.963 0.000 0.988 318 V HN 0.610 nan 8.190 nan 0.000 0.466 319 Q N 2.797 122.500 119.800 -0.161 0.000 2.332 319 Q HA 0.475 4.814 4.340 -0.003 0.000 0.263 319 Q C 0.059 176.074 176.000 0.024 0.000 0.979 319 Q CA 0.266 56.031 55.803 -0.064 0.000 0.885 319 Q CB 1.534 30.262 28.738 -0.017 0.000 1.218 319 Q HN 0.835 nan 8.270 nan 0.000 0.405 320 S N 1.810 117.566 115.700 0.093 0.000 2.556 320 S HA 0.487 4.955 4.470 -0.003 0.000 0.271 320 S C -2.154 172.506 174.600 0.100 0.000 1.135 320 S CA -1.276 57.041 58.200 0.195 0.000 0.858 320 S CB 1.358 64.850 63.200 0.485 0.000 1.114 320 S HN 0.342 nan 8.310 nan 0.000 0.468 321 P HA -0.009 nan 4.420 nan 0.000 0.228 321 P C 0.147 177.257 177.300 -0.317 0.000 1.151 321 P CA 1.022 63.962 63.100 -0.265 0.000 0.770 321 P CB -0.161 31.259 31.700 -0.466 0.000 0.786 322 Y N -0.506 119.902 120.300 0.180 0.000 2.467 322 Y HA 0.478 5.027 4.550 -0.003 0.000 0.250 322 Y C 1.676 177.804 175.900 0.381 0.000 1.155 322 Y CA 0.410 58.609 58.100 0.166 0.000 1.249 322 Y CB 0.339 38.758 38.460 -0.069 0.000 1.146 322 Y HN 0.053 nan 8.280 nan 0.000 0.524 323 G N 0.016 109.090 108.800 0.455 0.000 2.331 323 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.402 323 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.402 323 G C -1.346 173.644 174.900 0.149 0.000 1.275 323 G CA -1.212 44.080 45.100 0.319 0.000 1.003 323 G HN -0.023 nan 8.290 nan 0.000 0.500 324 Q N 0.325 120.090 119.800 -0.058 0.000 2.227 324 Q HA 0.625 4.964 4.340 -0.003 0.000 0.245 324 Q C 0.309 176.016 176.000 -0.488 0.000 0.926 324 Q CA -0.607 55.052 55.803 -0.239 0.000 0.895 324 Q CB 1.652 30.276 28.738 -0.190 0.000 1.230 324 Q HN 0.859 nan 8.270 nan 0.000 0.450 325 H N -0.474 118.248 119.070 -0.580 0.000 2.984 325 H HA 0.650 5.204 4.556 -0.003 0.000 0.277 325 H C -1.304 173.737 175.328 -0.479 0.000 1.502 325 H CA -0.872 54.771 56.048 -0.675 0.000 1.195 325 H CB 0.740 29.887 29.762 -1.024 0.000 1.866 325 H HN 0.512 nan 8.280 nan 0.000 0.594 326 L N -1.264 119.810 121.223 -0.249 0.000 2.194 326 L HA 0.460 4.798 4.340 -0.003 0.000 0.248 326 L C -1.244 175.554 176.870 -0.120 0.000 1.071 326 L CA -0.937 53.779 54.840 -0.206 0.000 0.901 326 L CB 2.278 44.361 42.059 0.039 0.000 1.497 326 L HN 0.505 nan 8.230 nan 0.000 0.442 327 W N 0.876 122.329 121.300 0.254 0.000 2.689 327 W HA 0.637 5.295 4.660 -0.003 0.000 0.340 327 W C -0.981 175.570 176.519 0.053 0.000 1.060 327 W CA -0.529 56.951 57.345 0.224 0.000 1.218 327 W CB 1.703 31.331 29.460 0.281 0.000 1.410 327 W HN 0.017 nan 8.180 nan 0.000 0.528 328 L N 3.391 124.816 121.223 0.335 0.000 2.325 328 L HA 0.434 4.773 4.340 -0.003 0.000 0.281 328 L C -1.020 175.869 176.870 0.031 0.000 1.004 328 L CA -0.391 54.516 54.840 0.111 0.000 0.823 328 L CB 0.960 43.094 42.059 0.125 0.000 1.236 328 L HN 0.363 nan 8.230 nan 0.000 0.415 329 D N 4.579 124.860 120.400 -0.199 0.000 2.441 329 D HA 0.310 4.949 4.640 -0.003 0.000 0.231 329 D C 0.546 176.788 176.300 -0.096 0.000 1.073 329 D CA -0.288 53.538 54.000 -0.291 0.000 0.850 329 D CB 0.735 41.019 40.800 -0.860 0.000 1.062 329 D HN 0.587 nan 8.370 nan 0.000 0.524 330 I N 0.957 121.544 120.570 0.028 0.000 4.082 330 I HA 0.171 4.340 4.170 -0.003 0.000 0.337 330 I C 1.369 177.533 176.117 0.079 0.000 1.352 330 I CA -0.257 61.069 61.300 0.044 0.000 1.097 330 I CB 0.301 38.334 38.000 0.055 0.000 1.048 330 I HN 0.215 nan 8.210 nan 0.000 0.393 331 S N 2.926 118.696 115.700 0.116 0.000 2.419 331 S HA -0.193 4.275 4.470 -0.003 0.000 0.233 331 S C 1.949 176.605 174.600 0.093 0.000 1.016 331 S CA 1.354 59.628 58.200 0.122 0.000 0.974 331 S CB -0.953 62.355 63.200 0.179 0.000 0.786 331 S HN 0.658 nan 8.310 nan 0.000 0.492 332 I N 0.113 120.728 120.570 0.074 0.000 2.916 332 I HA 0.115 4.284 4.170 -0.003 0.000 0.267 332 I C 1.775 177.911 176.117 0.031 0.000 1.263 332 I CA 0.769 62.095 61.300 0.043 0.000 1.471 332 I CB -0.917 37.088 38.000 0.009 0.000 1.089 332 I HN 0.229 nan 8.210 nan 0.000 0.468 333 L N 1.193 122.449 121.223 0.055 0.000 2.554 333 L HA 0.382 4.720 4.340 -0.003 0.000 0.226 333 L C 1.084 178.008 176.870 0.090 0.000 1.137 333 L CA 0.374 55.253 54.840 0.066 0.000 0.863 333 L CB -1.071 41.102 42.059 0.189 0.000 0.985 333 L HN 0.615 nan 8.230 nan 0.000 0.451 334 G N 0.286 109.137 108.800 0.084 0.000 2.712 334 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.686 334 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.686 334 G C 0.147 175.102 174.900 0.091 0.000 1.181 334 G CA -0.133 45.014 45.100 0.079 0.000 0.762 334 G HN 0.143 nan 8.290 nan 0.000 0.641 335 R N 0.651 121.188 120.500 0.061 0.000 2.075 335 R HA 0.007 4.345 4.340 -0.003 0.000 0.232 335 R C 2.587 178.913 176.300 0.042 0.000 1.126 335 R CA 1.800 57.925 56.100 0.043 0.000 0.963 335 R CB -0.291 30.025 30.300 0.027 0.000 0.858 335 R HN 0.631 nan 8.270 nan 0.000 0.435 336 K N -0.989 119.443 120.400 0.054 0.000 2.097 336 K HA -0.223 4.095 4.320 -0.003 0.000 0.206 336 K C 2.071 178.717 176.600 0.077 0.000 1.049 336 K CA 1.749 58.069 56.287 0.054 0.000 0.933 336 K CB -0.347 32.186 32.500 0.056 0.000 0.717 336 K HN 0.308 nan 8.250 nan 0.000 0.442 337 H N 1.037 120.112 119.070 0.009 0.000 2.389 337 H HA 0.025 4.579 4.556 -0.003 0.000 0.299 337 H C 1.690 177.021 175.328 0.005 0.000 1.081 337 H CA 1.366 57.419 56.048 0.008 0.000 1.345 337 H CB -0.030 29.737 29.762 0.007 0.000 1.393 337 H HN 0.091 nan 8.280 nan 0.000 0.520 338 I N 0.238 120.751 120.570 -0.095 0.000 2.439 338 I HA -0.134 4.034 4.170 -0.003 0.000 0.251 338 I C 1.285 177.333 176.117 -0.115 0.000 1.139 338 I CA 1.221 62.436 61.300 -0.143 0.000 1.438 338 I CB -0.189 37.791 38.000 -0.034 0.000 1.085 338 I HN 0.332 nan 8.210 nan 0.000 0.427 339 E N 0.205 120.365 120.200 -0.066 0.000 2.445 339 E HA -0.034 4.314 4.350 -0.003 0.000 0.189 339 E C 1.335 177.905 176.600 -0.049 0.000 1.069 339 E CA 0.829 57.199 56.400 -0.049 0.000 0.871 339 E CB 0.126 29.810 29.700 -0.026 0.000 0.991 339 E HN 0.605 nan 8.360 nan 0.000 0.481 340 T N -3.610 110.898 114.554 -0.077 0.000 3.168 340 T HA 0.091 4.439 4.350 -0.003 0.000 0.261 340 T C 1.404 176.055 174.700 -0.080 0.000 0.931 340 T CA -0.335 61.734 62.100 -0.053 0.000 0.949 340 T CB 0.103 68.964 68.868 -0.012 0.000 1.229 340 T HN -0.076 nan 8.240 nan 0.000 0.504 341 N N 0.671 119.261 118.700 -0.183 0.000 2.348 341 N HA 0.272 5.010 4.740 -0.003 0.000 0.183 341 N C -0.070 175.319 175.510 -0.201 0.000 1.094 341 N CA 0.417 53.349 53.050 -0.196 0.000 0.885 341 N CB 0.986 39.303 38.487 -0.283 0.000 1.065 341 N HN 0.270 nan 8.380 nan 0.000 0.472 342 L N 0.614 121.702 121.223 -0.225 0.000 3.288 342 L HA 0.333 4.671 4.340 -0.003 0.000 0.293 342 L C 1.629 178.444 176.870 -0.092 0.000 1.294 342 L CA 0.003 54.755 54.840 -0.146 0.000 1.006 342 L CB 0.493 42.459 42.059 -0.155 0.000 1.407 342 L HN -0.083 nan 8.230 nan 0.000 0.592 343 R N 0.224 120.677 120.500 -0.079 0.000 2.152 343 R HA -0.200 4.138 4.340 -0.003 0.000 0.232 343 R C 1.543 177.824 176.300 -0.032 0.000 1.117 343 R CA 1.902 57.970 56.100 -0.052 0.000 0.981 343 R CB 0.217 30.491 30.300 -0.042 0.000 0.870 343 R HN 0.449 nan 8.270 nan 0.000 0.451 344 D N -0.673 119.712 120.400 -0.025 0.000 2.091 344 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 344 D C 1.789 178.099 176.300 0.018 0.000 0.980 344 D CA 1.131 55.132 54.000 0.002 0.000 0.831 344 D CB 0.020 40.814 40.800 -0.011 0.000 0.987 344 D HN 0.069 nan 8.370 nan 0.000 0.460 345 V N 0.388 120.302 119.914 -0.001 0.000 2.469 345 V HA -0.238 3.880 4.120 -0.003 0.000 0.251 345 V C 2.172 178.280 176.094 0.024 0.000 1.064 345 V CA 2.293 64.602 62.300 0.015 0.000 1.066 345 V CB -0.441 31.384 31.823 0.002 0.000 0.667 345 V HN 0.331 nan 8.190 nan 0.000 0.461 346 Q N -0.409 119.389 119.800 -0.003 0.000 2.046 346 Q HA -0.246 4.092 4.340 -0.003 0.000 0.200 346 Q C 2.163 178.135 176.000 -0.046 0.000 0.975 346 Q CA 2.266 58.057 55.803 -0.019 0.000 0.836 346 Q CB -0.190 28.523 28.738 -0.042 0.000 0.896 346 Q HN 0.789 nan 8.270 nan 0.000 0.428 347 E N 0.213 120.381 120.200 -0.054 0.000 2.110 347 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 347 E C 2.059 178.692 176.600 0.054 0.000 0.988 347 E CA 0.986 57.298 56.400 -0.147 0.000 0.804 347 E CB 0.006 29.710 29.700 0.007 0.000 0.745 347 E HN 0.406 nan 8.360 nan 0.000 0.458 348 I N 1.039 121.733 120.570 0.207 0.000 2.142 348 I HA -0.286 3.882 4.170 -0.003 0.000 0.240 348 I C 2.508 178.826 176.117 0.335 0.000 1.078 348 I CA 1.044 62.563 61.300 0.364 0.000 1.343 348 I CB -1.384 36.724 38.000 0.180 0.000 1.046 348 I HN 0.260 nan 8.210 nan 0.000 0.405 349 C N 0.631 120.030 119.300 0.165 0.000 2.425 349 C HA -0.132 4.326 4.460 -0.003 0.000 0.277 349 C C 2.696 177.748 174.990 0.102 0.000 1.280 349 C CA 0.582 59.683 59.018 0.138 0.000 1.744 349 C CB -0.990 26.809 27.740 0.099 0.000 1.989 349 C HN 0.520 nan 8.230 nan 0.000 0.491 350 E N -0.562 119.644 120.200 0.010 0.000 2.046 350 E HA -0.149 4.199 4.350 -0.003 0.000 0.190 350 E C 1.954 178.512 176.600 -0.070 0.000 0.982 350 E CA 1.191 57.542 56.400 -0.081 0.000 0.800 350 E CB -0.275 29.288 29.700 -0.228 0.000 0.756 350 E HN 0.677 nan 8.360 nan 0.000 0.449 351 Y N -0.391 119.865 120.300 -0.074 0.000 2.181 351 Y HA -0.189 4.359 4.550 -0.003 0.000 0.288 351 Y C 1.896 177.486 175.900 -0.516 0.000 1.146 351 Y CA 1.231 59.122 58.100 -0.348 0.000 1.164 351 Y CB -0.292 37.842 38.460 -0.543 0.000 0.982 351 Y HN 0.057 nan 8.280 nan 0.000 0.515 352 F N -2.648 117.394 119.950 0.154 0.000 2.553 352 F HA 0.331 4.856 4.527 -0.003 0.000 0.282 352 F C 2.161 177.985 175.800 0.040 0.000 1.089 352 F CA 0.520 58.562 58.000 0.069 0.000 1.411 352 F CB -0.757 38.266 39.000 0.038 0.000 1.125 352 F HN -0.156 nan 8.300 nan 0.000 0.610 353 A N 0.086 123.047 122.820 0.235 0.000 2.218 353 A HA 0.435 4.753 4.320 -0.003 0.000 0.209 353 A C 1.869 179.520 177.584 0.112 0.000 1.168 353 A CA 0.661 52.789 52.037 0.153 0.000 0.804 353 A CB -1.232 17.860 19.000 0.155 0.000 0.834 353 A HN 0.568 nan 8.150 nan 0.000 0.482 354 G N 0.184 109.033 108.800 0.083 0.000 2.323 354 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.292 354 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.292 354 G C 0.052 174.977 174.900 0.042 0.000 1.040 354 G CA 0.834 45.961 45.100 0.044 0.000 0.942 354 G HN 1.525 nan 8.290 nan 0.000 0.506 355 I N -3.997 116.601 120.570 0.046 0.000 3.006 355 I HA 0.747 4.915 4.170 -0.003 0.000 0.306 355 I C -1.211 174.921 176.117 0.025 0.000 1.250 355 I CA -1.652 59.674 61.300 0.042 0.000 0.996 355 I CB 2.364 40.414 38.000 0.083 0.000 1.261 355 I HN -0.044 nan 8.210 nan 0.000 0.442 356 D N 5.626 126.035 120.400 0.014 0.000 2.412 356 D HA 0.401 5.039 4.640 -0.003 0.000 0.224 356 D C -1.587 174.735 176.300 0.037 0.000 1.093 356 D CA -2.378 51.625 54.000 0.006 0.000 0.850 356 D CB 1.608 42.401 40.800 -0.012 0.000 1.046 356 D HN 0.344 nan 8.370 nan 0.000 0.507 357 P HA -0.165 nan 4.420 nan 0.000 0.224 357 P C 0.742 178.094 177.300 0.087 0.000 1.142 357 P CA 0.607 63.760 63.100 0.089 0.000 0.778 357 P CB 0.237 31.981 31.700 0.073 0.000 0.764 358 A N -0.499 122.353 122.820 0.054 0.000 2.208 358 A HA -0.007 4.311 4.320 -0.003 0.000 0.209 358 A C 1.904 179.520 177.584 0.053 0.000 1.161 358 A CA 0.741 52.809 52.037 0.052 0.000 0.782 358 A CB -0.377 18.640 19.000 0.028 0.000 0.816 358 A HN 0.197 nan 8.150 nan 0.000 0.477 359 E N -1.020 119.207 120.200 0.044 0.000 2.475 359 E HA 0.134 4.482 4.350 -0.003 0.000 0.205 359 E C -0.071 176.518 176.600 -0.018 0.000 0.822 359 E CA 0.118 56.525 56.400 0.012 0.000 1.240 359 E CB 0.519 30.209 29.700 -0.017 0.000 1.222 359 E HN 0.333 nan 8.360 nan 0.000 0.581 360 K N 0.479 120.879 120.400 0.001 0.000 2.295 360 K HA 0.321 4.639 4.320 -0.003 0.000 0.239 360 K C -1.020 175.675 176.600 0.158 0.000 0.991 360 K CA -0.875 55.370 56.287 -0.071 0.000 0.845 360 K CB 1.420 33.870 32.500 -0.083 0.000 1.197 360 K HN -0.133 nan 8.250 nan 0.000 0.441 361 W N 0.705 121.965 121.300 -0.067 0.000 2.313 361 W HA 0.436 5.095 4.660 -0.003 0.000 0.328 361 W C 0.145 176.810 176.519 0.244 0.000 1.197 361 W CA -1.260 56.107 57.345 0.037 0.000 1.235 361 W CB 0.398 29.802 29.460 -0.093 0.000 1.158 361 W HN 0.538 nan 8.180 nan 0.000 0.578 362 A N 5.486 128.626 122.820 0.534 0.000 2.290 362 A HA 0.620 4.938 4.320 -0.003 0.000 0.310 362 A C -2.204 175.689 177.584 0.514 0.000 1.202 362 A CA -1.552 50.749 52.037 0.440 0.000 0.837 362 A CB 0.185 19.341 19.000 0.259 0.000 1.139 362 A HN 0.290 nan 8.150 nan 0.000 0.509 363 P HA 0.353 nan 4.420 nan 0.000 0.281 363 P C -0.461 176.871 177.300 0.053 0.000 1.252 363 P CA 0.094 63.194 63.100 0.001 0.000 0.778 363 P CB 1.117 32.612 31.700 -0.342 0.000 0.895 364 V N 1.737 121.682 119.914 0.052 0.000 3.130 364 V HA 0.856 4.974 4.120 -0.003 0.000 0.310 364 V C -1.184 174.931 176.094 0.035 0.000 1.158 364 V CA -1.226 61.128 62.300 0.091 0.000 1.029 364 V CB 2.170 34.058 31.823 0.109 0.000 1.057 364 V HN 0.452 nan 8.190 nan 0.000 0.436 365 L N 1.941 123.207 121.223 0.073 0.000 2.643 365 L HA 0.762 5.101 4.340 -0.003 0.000 0.257 365 L C -3.040 173.885 176.870 0.092 0.000 0.922 365 L CA -1.082 53.775 54.840 0.029 0.000 0.909 365 L CB 2.639 44.678 42.059 -0.034 0.000 1.424 365 L HN 0.583 nan 8.230 nan 0.000 0.422 366 P HA 0.401 nan 4.420 nan 0.000 0.268 366 P C -1.034 176.389 177.300 0.205 0.000 1.205 366 P CA 0.219 63.384 63.100 0.109 0.000 0.771 366 P CB 0.566 32.276 31.700 0.016 0.000 0.858 367 M N 0.760 120.515 119.600 0.258 0.000 2.618 367 M HA 0.260 4.738 4.480 -0.003 0.000 0.281 367 M C -0.255 176.035 176.300 -0.017 0.000 1.267 367 M CA -1.137 54.291 55.300 0.213 0.000 0.845 367 M CB 1.991 34.650 32.600 0.099 0.000 1.732 367 M HN 0.238 nan 8.290 nan 0.000 0.461 368 Q N 1.400 120.908 119.800 -0.487 0.000 2.349 368 Q HA -0.058 4.280 4.340 -0.003 0.000 0.287 368 Q C -0.813 174.953 176.000 -0.390 0.000 1.044 368 Q CA 1.460 56.634 55.803 -1.048 0.000 0.918 368 Q CB 0.568 28.612 28.738 -1.157 0.000 1.242 368 Q HN 0.849 nan 8.270 nan 0.000 0.405 369 H N 2.975 121.779 119.070 -0.443 0.000 2.276 369 H HA 0.191 4.745 4.556 -0.003 0.000 0.199 369 H C -1.273 173.998 175.328 -0.095 0.000 0.867 369 H CA 0.179 56.126 56.048 -0.168 0.000 0.948 369 H CB 0.510 30.267 29.762 -0.007 0.000 1.251 369 H HN 0.575 nan 8.280 nan 0.000 0.388 370 Y N 0.651 120.749 120.300 -0.338 0.000 2.512 370 Y HA 0.599 5.147 4.550 -0.003 0.000 0.348 370 Y C -1.087 174.581 175.900 -0.387 0.000 0.990 370 Y CA -1.082 56.783 58.100 -0.392 0.000 1.033 370 Y CB 2.270 40.544 38.460 -0.310 0.000 1.259 370 Y HN 0.031 nan 8.280 nan 0.000 0.461 371 S N 6.297 121.251 115.700 -1.244 0.000 2.488 371 S HA 0.189 4.658 4.470 -0.003 0.000 0.310 371 S C 0.557 174.662 174.600 -0.826 0.000 1.093 371 S CA -0.617 56.969 58.200 -1.023 0.000 1.129 371 S CB 0.663 63.075 63.200 -1.314 0.000 0.989 371 S HN 0.816 nan 8.310 nan 0.000 0.479 372 M N 2.334 121.747 119.600 -0.311 0.000 2.175 372 M HA 0.082 4.560 4.480 -0.003 0.000 0.264 372 M C 1.595 177.884 176.300 -0.018 0.000 1.063 372 M CA 0.703 55.989 55.300 -0.023 0.000 1.119 372 M CB -0.525 32.092 32.600 0.028 0.000 1.377 372 M HN 0.687 nan 8.290 nan 0.000 0.415 373 G N -0.729 108.069 108.800 -0.005 0.000 2.636 373 G HA2 0.471 4.429 3.960 -0.003 0.000 0.246 373 G HA3 0.471 4.429 3.960 -0.003 0.000 0.246 373 G C 0.131 175.122 174.900 0.151 0.000 1.216 373 G CA 0.029 45.181 45.100 0.086 0.000 0.854 373 G HN 0.565 nan 8.290 nan 0.000 0.572 374 G N -1.061 107.796 108.800 0.095 0.000 2.325 374 G HA2 0.343 4.302 3.960 -0.003 0.000 0.295 374 G HA3 0.343 4.302 3.960 -0.003 0.000 0.295 374 G C -0.854 174.054 174.900 0.012 0.000 1.274 374 G CA -1.016 44.127 45.100 0.073 0.000 0.857 374 G HN 0.722 nan 8.290 nan 0.000 0.499 375 I N 1.154 121.720 120.570 -0.006 0.000 2.598 375 I HA 0.208 4.376 4.170 -0.003 0.000 0.284 375 I C 0.947 177.054 176.117 -0.017 0.000 1.140 375 I CA -0.280 61.001 61.300 -0.032 0.000 1.420 375 I CB 0.798 38.766 38.000 -0.053 0.000 1.387 375 I HN 0.380 nan 8.210 nan 0.000 0.553 376 R N 5.701 126.187 120.500 -0.023 0.000 2.401 376 R HA 0.280 4.619 4.340 -0.003 0.000 0.299 376 R C -0.270 176.019 176.300 -0.020 0.000 1.064 376 R CA -0.006 56.092 56.100 -0.004 0.000 1.000 376 R CB 0.505 30.799 30.300 -0.011 0.000 0.973 376 R HN 0.801 nan 8.270 nan 0.000 0.438 377 T N 0.078 114.645 114.554 0.022 0.000 2.864 377 T HA 0.518 4.866 4.350 -0.003 0.000 0.289 377 T C -0.420 174.314 174.700 0.056 0.000 1.082 377 T CA -0.863 61.235 62.100 -0.003 0.000 1.009 377 T CB 1.373 70.246 68.868 0.008 0.000 1.234 377 T HN 0.548 nan 8.240 nan 0.000 0.526 378 D N -0.095 120.309 120.400 0.007 0.000 2.469 378 D HA 0.135 4.774 4.640 -0.003 0.000 0.278 378 D C 1.336 177.736 176.300 0.166 0.000 1.231 378 D CA -0.676 53.362 54.000 0.063 0.000 1.075 378 D CB -0.305 40.482 40.800 -0.022 0.000 1.121 378 D HN 0.712 nan 8.370 nan 0.000 0.571 379 Y N -1.495 118.861 120.300 0.094 0.000 2.509 379 Y HA 0.188 4.736 4.550 -0.003 0.000 0.293 379 Y C 1.855 177.959 175.900 0.341 0.000 1.133 379 Y CA 0.581 58.785 58.100 0.173 0.000 1.283 379 Y CB -0.397 38.097 38.460 0.056 0.000 1.001 379 Y HN 0.093 nan 8.280 nan 0.000 0.555 380 R N 0.448 120.582 120.500 -0.609 0.000 2.275 380 R HA 0.224 4.562 4.340 -0.003 0.000 0.199 380 R C 1.569 177.910 176.300 0.068 0.000 0.989 380 R CA 0.705 56.447 56.100 -0.597 0.000 1.016 380 R CB -0.055 29.665 30.300 -0.966 0.000 0.918 380 R HN 0.642 nan 8.270 nan 0.000 0.473 381 G N 1.218 110.060 108.800 0.069 0.000 2.176 381 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.232 381 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.232 381 G C -0.142 174.674 174.900 -0.141 0.000 0.986 381 G CA -0.041 45.083 45.100 0.040 0.000 0.643 381 G HN 0.409 nan 8.290 nan 0.000 0.522 382 E N 0.734 120.663 120.200 -0.452 0.000 2.283 382 E HA 0.678 5.026 4.350 -0.003 0.000 0.278 382 E C 0.903 177.220 176.600 -0.472 0.000 1.027 382 E CA 0.047 55.882 56.400 -0.941 0.000 0.843 382 E CB 0.836 29.858 29.700 -1.130 0.000 1.062 382 E HN 0.634 nan 8.360 nan 0.000 0.401 383 A N 4.029 126.593 122.820 -0.426 0.000 2.250 383 A HA 0.176 4.495 4.320 -0.003 0.000 0.283 383 A C 0.952 178.406 177.584 -0.216 0.000 1.206 383 A CA -0.216 51.675 52.037 -0.244 0.000 0.840 383 A CB 0.533 19.414 19.000 -0.199 0.000 1.220 383 A HN 0.871 nan 8.150 nan 0.000 0.505 384 K N -1.340 118.971 120.400 -0.148 0.000 2.211 384 K HA -0.049 4.269 4.320 -0.003 0.000 0.203 384 K C 0.222 176.744 176.600 -0.131 0.000 1.050 384 K CA 0.501 56.716 56.287 -0.119 0.000 0.945 384 K CB -0.274 32.174 32.500 -0.086 0.000 0.732 384 K HN 0.476 nan 8.250 nan 0.000 0.451 385 L N 2.504 123.634 121.223 -0.155 0.000 2.315 385 L HA 0.146 4.484 4.340 -0.003 0.000 0.283 385 L C -0.675 176.086 176.870 -0.182 0.000 1.089 385 L CA -0.021 54.723 54.840 -0.160 0.000 0.833 385 L CB 0.586 42.535 42.059 -0.184 0.000 1.170 385 L HN -0.192 nan 8.230 nan 0.000 0.442 386 K N 3.861 124.173 120.400 -0.147 0.000 2.451 386 K HA 0.439 4.757 4.320 -0.003 0.000 0.280 386 K C 1.063 177.584 176.600 -0.132 0.000 1.020 386 K CA 1.215 57.417 56.287 -0.141 0.000 1.008 386 K CB 0.322 32.792 32.500 -0.050 0.000 0.917 386 K HN 0.839 nan 8.250 nan 0.000 0.478 387 G N 2.164 110.844 108.800 -0.200 0.000 2.195 387 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.246 387 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.246 387 G C -0.525 174.407 174.900 0.053 0.000 0.984 387 G CA 0.180 45.226 45.100 -0.090 0.000 0.633 387 G HN 0.506 nan 8.290 nan 0.000 0.525 388 L N 1.212 122.361 121.223 -0.122 0.000 2.287 388 L HA 0.879 5.217 4.340 -0.003 0.000 0.287 388 L C -0.612 176.136 176.870 -0.203 0.000 1.022 388 L CA -1.356 53.447 54.840 -0.062 0.000 0.814 388 L CB 0.474 42.458 42.059 -0.125 0.000 1.217 388 L HN 0.001 nan 8.230 nan 0.000 0.420 389 F N 2.572 122.406 119.950 -0.193 0.000 2.575 389 F HA 0.780 5.306 4.527 -0.002 0.000 0.330 389 F C 0.401 176.044 175.800 -0.262 0.000 1.056 389 F CA -0.523 57.335 58.000 -0.236 0.000 0.964 389 F CB 2.227 41.037 39.000 -0.317 0.000 1.258 389 F HN 0.460 nan 8.300 nan 0.000 0.484 390 S N 0.424 116.089 115.700 -0.059 0.000 2.541 390 S HA 0.914 5.383 4.470 -0.003 0.000 0.271 390 S C -1.576 172.919 174.600 -0.175 0.000 1.133 390 S CA -0.296 57.832 58.200 -0.121 0.000 0.876 390 S CB 1.435 64.576 63.200 -0.099 0.000 1.105 390 S HN 1.064 nan 8.310 nan 0.000 0.470 391 A N 1.835 124.542 122.820 -0.188 0.000 2.604 391 A HA 0.933 5.251 4.320 -0.003 0.000 0.295 391 A C 0.296 177.789 177.584 -0.152 0.000 1.067 391 A CA 0.087 51.973 52.037 -0.251 0.000 0.683 391 A CB 0.644 19.475 19.000 -0.282 0.000 1.281 391 A HN 2.412 nan 8.150 nan 0.000 0.407 392 G N 0.272 108.996 108.800 -0.126 0.000 2.587 392 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.212 392 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.212 392 G C 0.652 175.578 174.900 0.042 0.000 1.327 392 G CA 0.725 45.816 45.100 -0.015 0.000 0.898 392 G HN 1.391 nan 8.290 nan 0.000 0.551 393 E N -0.008 120.224 120.200 0.054 0.000 2.265 393 E HA 0.030 4.378 4.350 -0.003 0.000 0.196 393 E C 2.662 179.208 176.600 -0.090 0.000 0.996 393 E CA 1.772 58.157 56.400 -0.026 0.000 0.832 393 E CB -0.379 29.241 29.700 -0.134 0.000 0.756 393 E HN 1.020 nan 8.360 nan 0.000 0.491 394 A N 0.520 123.309 122.820 -0.052 0.000 2.119 394 A HA 0.214 4.532 4.320 -0.003 0.000 0.217 394 A C 1.127 178.703 177.584 -0.013 0.000 1.153 394 A CA 0.880 52.897 52.037 -0.033 0.000 0.692 394 A CB -0.182 18.794 19.000 -0.041 0.000 0.799 394 A HN 0.324 nan 8.150 nan 0.000 0.458 395 A N -1.902 120.913 122.820 -0.008 0.000 2.269 395 A HA 0.521 4.839 4.320 -0.003 0.000 0.327 395 A C -0.084 177.545 177.584 0.074 0.000 1.112 395 A CA -0.066 51.978 52.037 0.012 0.000 0.865 395 A CB 0.684 19.666 19.000 -0.030 0.000 1.227 395 A HN 0.707 nan 8.150 nan 0.000 0.498 396 C N 0.826 120.180 119.300 0.090 0.000 3.169 396 C HA 0.392 4.850 4.460 -0.003 0.000 0.232 396 C C 0.540 175.640 174.990 0.183 0.000 1.316 396 C CA -0.817 58.272 59.018 0.117 0.000 1.545 396 C CB -1.585 26.192 27.740 0.061 0.000 1.785 396 C HN 0.906 nan 8.230 nan 0.000 0.454 397 W N 2.475 123.769 121.300 -0.010 0.000 2.436 397 W HA 0.173 4.832 4.660 -0.002 0.000 0.284 397 W C 0.864 177.373 176.519 -0.018 0.000 1.225 397 W CA 1.615 58.954 57.345 -0.009 0.000 1.271 397 W CB -0.227 29.222 29.460 -0.018 0.000 1.114 397 W HN 0.701 nan 8.180 nan 0.000 0.559 398 D N -0.469 120.027 120.400 0.160 0.000 3.241 398 D HA -0.229 4.409 4.640 -0.003 0.000 0.248 398 D C 0.714 176.925 176.300 -0.148 0.000 1.093 398 D CA 1.272 55.276 54.000 0.006 0.000 0.940 398 D CB -1.266 39.550 40.800 0.028 0.000 0.980 398 D HN 0.436 nan 8.370 nan 0.000 0.421 399 M N -1.589 117.832 119.600 -0.297 0.000 2.331 399 M HA 0.230 4.708 4.480 -0.003 0.000 0.266 399 M C 1.064 177.134 176.300 -0.383 0.000 1.055 399 M CA 0.054 55.101 55.300 -0.423 0.000 1.048 399 M CB 0.434 32.669 32.600 -0.608 0.000 1.460 399 M HN 0.052 nan 8.290 nan 0.000 0.519 400 H N 1.185 120.206 119.070 -0.082 0.000 2.516 400 H HA 0.414 4.968 4.556 -0.003 0.000 0.284 400 H C 1.658 176.963 175.328 -0.038 0.000 0.999 400 H CA 0.898 56.904 56.048 -0.070 0.000 1.303 400 H CB -0.124 29.635 29.762 -0.004 0.000 1.452 400 H HN 0.524 nan 8.280 nan 0.000 0.530 401 G N 1.268 110.117 108.800 0.081 0.000 2.591 401 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.298 401 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.298 401 G C 0.319 175.224 174.900 0.008 0.000 1.195 401 G CA 0.578 45.731 45.100 0.090 0.000 0.989 401 G HN 0.343 nan 8.290 nan 0.000 0.551 402 F N 2.776 122.793 119.950 0.112 0.000 2.639 402 F HA 0.454 4.979 4.527 -0.003 0.000 0.300 402 F C 1.080 176.953 175.800 0.121 0.000 1.109 402 F CA 0.390 58.468 58.000 0.130 0.000 1.335 402 F CB 0.296 39.384 39.000 0.146 0.000 1.014 402 F HN 0.373 nan 8.300 nan 0.000 0.537 403 N N 0.523 119.334 118.700 0.185 0.000 3.127 403 N HA 0.045 4.783 4.740 -0.003 0.000 0.239 403 N C -1.112 174.412 175.510 0.023 0.000 1.200 403 N CA -0.614 52.499 53.050 0.105 0.000 0.924 403 N CB 1.152 39.724 38.487 0.142 0.000 1.583 403 N HN -0.097 nan 8.380 nan 0.000 0.645 404 R N 4.324 124.780 120.500 -0.073 0.000 2.441 404 R HA 0.378 4.716 4.340 -0.003 0.000 0.284 404 R C -0.934 175.251 176.300 -0.190 0.000 1.070 404 R CA -0.093 55.890 56.100 -0.196 0.000 1.047 404 R CB 0.601 30.450 30.300 -0.753 0.000 1.016 404 R HN 0.497 nan 8.270 nan 0.000 0.477 405 L N 2.684 123.837 121.223 -0.116 0.000 2.380 405 L HA 0.213 4.551 4.340 -0.003 0.000 0.273 405 L C 1.115 177.909 176.870 -0.127 0.000 1.138 405 L CA -0.245 54.532 54.840 -0.105 0.000 0.832 405 L CB 0.930 42.988 42.059 -0.001 0.000 1.124 405 L HN 0.820 nan 8.230 nan 0.000 0.454 406 G N 1.271 109.958 108.800 -0.188 0.000 2.313 406 G HA2 0.350 4.309 3.960 -0.003 0.000 0.250 406 G HA3 0.350 4.309 3.960 -0.003 0.000 0.250 406 G C 0.931 175.903 174.900 0.122 0.000 1.281 406 G CA 0.477 45.480 45.100 -0.160 0.000 0.917 406 G HN 1.055 nan 8.290 nan 0.000 0.501 407 G N 1.881 110.877 108.800 0.328 0.000 2.213 407 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.236 407 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.236 407 G C 1.083 176.119 174.900 0.226 0.000 0.991 407 G CA 0.540 45.841 45.100 0.335 0.000 0.629 407 G HN 0.692 nan 8.290 nan 0.000 0.517 408 N N 0.437 119.225 118.700 0.148 0.000 2.446 408 N HA 0.031 4.769 4.740 -0.003 0.000 0.179 408 N C 2.343 177.892 175.510 0.066 0.000 1.054 408 N CA 1.016 54.162 53.050 0.160 0.000 0.905 408 N CB 0.012 38.547 38.487 0.079 0.000 0.973 408 N HN 0.574 nan 8.380 nan 0.000 0.448 409 S N 0.271 115.934 115.700 -0.062 0.000 2.395 409 S HA -0.068 4.400 4.470 -0.003 0.000 0.225 409 S C 2.254 176.907 174.600 0.088 0.000 1.027 409 S CA 0.775 58.928 58.200 -0.079 0.000 0.965 409 S CB -0.641 62.275 63.200 -0.474 0.000 0.812 409 S HN 0.208 nan 8.310 nan 0.000 0.482 410 V N -0.286 119.690 119.914 0.103 0.000 2.719 410 V HA 0.015 4.133 4.120 -0.003 0.000 0.252 410 V C 2.439 178.646 176.094 0.189 0.000 1.065 410 V CA 1.672 64.052 62.300 0.134 0.000 1.086 410 V CB -1.170 30.726 31.823 0.121 0.000 0.700 410 V HN 0.473 nan 8.190 nan 0.000 0.467 411 S N 0.352 116.199 115.700 0.245 0.000 2.355 411 S HA -0.260 4.208 4.470 -0.003 0.000 0.222 411 S C 2.113 176.972 174.600 0.431 0.000 1.031 411 S CA 1.912 60.334 58.200 0.371 0.000 0.993 411 S CB -0.415 63.117 63.200 0.554 0.000 0.859 411 S HN 0.843 nan 8.310 nan 0.000 0.453 412 E N 0.468 120.844 120.200 0.293 0.000 2.110 412 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 412 E C 2.083 178.787 176.600 0.172 0.000 0.988 412 E CA 1.002 57.532 56.400 0.217 0.000 0.804 412 E CB -0.384 29.364 29.700 0.081 0.000 0.745 412 E HN 0.555 nan 8.360 nan 0.000 0.458 413 A N 0.682 123.589 122.820 0.145 0.000 1.883 413 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 413 A C 2.404 180.031 177.584 0.072 0.000 1.186 413 A CA 1.841 53.929 52.037 0.086 0.000 0.624 413 A CB -0.746 18.311 19.000 0.094 0.000 0.822 413 A HN 0.241 nan 8.150 nan 0.000 0.444 414 V N -0.719 119.265 119.914 0.116 0.000 2.379 414 V HA -0.165 3.953 4.120 -0.003 0.000 0.245 414 V C 2.543 178.679 176.094 0.071 0.000 1.044 414 V CA 1.661 64.020 62.300 0.100 0.000 1.036 414 V CB -0.645 31.250 31.823 0.121 0.000 0.664 414 V HN 0.354 nan 8.190 nan 0.000 0.453 415 V N 0.564 120.558 119.914 0.134 0.000 2.295 415 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 415 V C 2.736 178.877 176.094 0.079 0.000 1.049 415 V CA 2.145 64.528 62.300 0.138 0.000 1.024 415 V CB -1.080 30.973 31.823 0.382 0.000 0.648 415 V HN 0.549 nan 8.190 nan 0.000 0.447 416 A N 0.407 123.214 122.820 -0.021 0.000 1.930 416 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 416 A C 2.418 179.885 177.584 -0.195 0.000 1.175 416 A CA 1.783 53.593 52.037 -0.380 0.000 0.627 416 A CB -1.198 17.397 19.000 -0.674 0.000 0.815 416 A HN 0.534 nan 8.150 nan 0.000 0.443 417 G N -0.411 108.336 108.800 -0.089 0.000 2.442 417 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.219 417 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.219 417 G C 1.624 176.534 174.900 0.016 0.000 1.141 417 G CA 1.359 46.440 45.100 -0.032 0.000 0.763 417 G HN 0.496 nan 8.290 nan 0.000 0.554 418 M N -0.246 119.357 119.600 0.005 0.000 2.081 418 M HA 0.140 4.618 4.480 -0.003 0.000 0.261 418 M C 2.580 178.936 176.300 0.093 0.000 1.075 418 M CA 1.192 56.502 55.300 0.016 0.000 1.133 418 M CB -0.319 32.137 32.600 -0.239 0.000 1.330 418 M HN 0.152 nan 8.290 nan 0.000 0.414 419 I N -0.488 120.111 120.570 0.049 0.000 2.133 419 I HA -0.211 3.957 4.170 -0.003 0.000 0.238 419 I C 2.324 178.552 176.117 0.184 0.000 1.074 419 I CA 1.020 62.423 61.300 0.172 0.000 1.342 419 I CB -0.485 37.721 38.000 0.344 0.000 1.053 419 I HN 0.058 nan 8.210 nan 0.000 0.404 420 V N 1.384 121.375 119.914 0.128 0.000 2.490 420 V HA -0.201 3.918 4.120 -0.003 0.000 0.250 420 V C 2.600 178.772 176.094 0.131 0.000 1.061 420 V CA 2.022 64.418 62.300 0.160 0.000 1.064 420 V CB -1.489 30.280 31.823 -0.089 0.000 0.670 420 V HN 0.601 nan 8.190 nan 0.000 0.461 421 G N -0.366 108.484 108.800 0.084 0.000 2.440 421 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 421 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 421 G C 1.509 176.485 174.900 0.127 0.000 1.154 421 G CA 0.716 45.893 45.100 0.128 0.000 0.767 421 G HN 0.471 nan 8.290 nan 0.000 0.552 422 E N 0.209 120.457 120.200 0.080 0.000 2.047 422 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 422 E C 2.287 178.879 176.600 -0.014 0.000 0.987 422 E CA 0.815 57.207 56.400 -0.015 0.000 0.799 422 E CB -0.435 29.199 29.700 -0.110 0.000 0.752 422 E HN 0.552 nan 8.360 nan 0.000 0.449 423 Y N -0.122 120.252 120.300 0.124 0.000 2.224 423 Y HA -0.178 4.370 4.550 -0.003 0.000 0.289 423 Y C 2.178 178.089 175.900 0.019 0.000 1.146 423 Y CA 0.798 58.973 58.100 0.126 0.000 1.182 423 Y CB -0.669 37.912 38.460 0.202 0.000 0.983 423 Y HN 0.061 nan 8.280 nan 0.000 0.524 424 F N 0.373 120.198 119.950 -0.210 0.000 2.134 424 F HA -0.140 4.385 4.527 -0.003 0.000 0.299 424 F C 2.284 177.929 175.800 -0.259 0.000 1.097 424 F CA 1.026 58.614 58.000 -0.687 0.000 1.264 424 F CB -0.824 37.786 39.000 -0.649 0.000 1.001 424 F HN -0.031 nan 8.300 nan 0.000 0.479 425 A N 0.020 122.729 122.820 -0.184 0.000 1.877 425 A HA -0.251 4.067 4.320 -0.003 0.000 0.216 425 A C 2.278 179.775 177.584 -0.144 0.000 1.186 425 A CA 1.804 53.711 52.037 -0.216 0.000 0.620 425 A CB -1.110 17.841 19.000 -0.082 0.000 0.822 425 A HN 0.578 nan 8.150 nan 0.000 0.443 426 E N -0.978 119.203 120.200 -0.032 0.000 2.077 426 E HA -0.314 4.034 4.350 -0.003 0.000 0.193 426 E C 1.872 178.489 176.600 0.028 0.000 0.989 426 E CA 1.601 58.017 56.400 0.025 0.000 0.800 426 E CB -0.317 29.454 29.700 0.119 0.000 0.746 426 E HN 0.838 nan 8.360 nan 0.000 0.452 427 H N -0.278 118.781 119.070 -0.019 0.000 2.321 427 H HA -0.119 4.435 4.556 -0.003 0.000 0.300 427 H C 2.043 177.334 175.328 -0.062 0.000 1.087 427 H CA 2.386 58.452 56.048 0.029 0.000 1.319 427 H CB -0.517 29.336 29.762 0.152 0.000 1.379 427 H HN 0.259 nan 8.280 nan 0.000 0.501 428 C N 0.545 119.684 119.300 -0.269 0.000 2.422 428 C HA 0.066 4.524 4.460 -0.003 0.000 0.279 428 C C 3.057 177.917 174.990 -0.216 0.000 1.305 428 C CA 0.949 59.782 59.018 -0.308 0.000 1.757 428 C CB -1.267 26.219 27.740 -0.423 0.000 1.962 428 C HN 0.805 nan 8.230 nan 0.000 0.499 429 A N 0.586 123.306 122.820 -0.166 0.000 2.021 429 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 429 A C 1.777 179.311 177.584 -0.083 0.000 1.163 429 A CA 1.295 53.271 52.037 -0.101 0.000 0.676 429 A CB -0.518 18.437 19.000 -0.074 0.000 0.818 429 A HN 0.779 nan 8.150 nan 0.000 0.453 430 N N -1.550 117.090 118.700 -0.099 0.000 2.415 430 N HA 0.020 4.759 4.740 -0.003 0.000 0.174 430 N C 0.608 176.065 175.510 -0.088 0.000 1.048 430 N CA 0.408 53.418 53.050 -0.067 0.000 0.895 430 N CB 0.250 38.722 38.487 -0.025 0.000 1.036 430 N HN 0.298 nan 8.380 nan 0.000 0.449 431 T N 0.537 114.980 114.554 -0.186 0.000 2.882 431 T HA 0.153 4.501 4.350 -0.003 0.000 0.287 431 T C -0.829 173.826 174.700 -0.075 0.000 1.014 431 T CA -0.182 61.820 62.100 -0.163 0.000 1.049 431 T CB 0.810 69.455 68.868 -0.372 0.000 1.001 431 T HN -0.110 nan 8.240 nan 0.000 0.525 432 Q N 2.452 122.246 119.800 -0.010 0.000 2.321 432 Q HA 0.502 4.840 4.340 -0.003 0.000 0.270 432 Q C -1.021 175.016 176.000 0.063 0.000 1.032 432 Q CA -0.515 55.299 55.803 0.019 0.000 0.784 432 Q CB 2.028 30.773 28.738 0.012 0.000 1.264 432 Q HN 0.495 nan 8.270 nan 0.000 0.448 433 V N 1.857 121.816 119.914 0.075 0.000 2.612 433 V HA 0.309 4.427 4.120 -0.003 0.000 0.301 433 V C -0.138 175.938 176.094 -0.031 0.000 1.046 433 V CA -0.598 61.757 62.300 0.092 0.000 0.946 433 V CB 1.957 33.875 31.823 0.158 0.000 1.003 433 V HN 0.638 nan 8.190 nan 0.000 0.459 434 D N 4.134 124.450 120.400 -0.139 0.000 2.472 434 D HA 0.287 4.925 4.640 -0.003 0.000 0.234 434 D C -0.622 175.458 176.300 -0.367 0.000 1.088 434 D CA -0.288 53.606 54.000 -0.177 0.000 0.882 434 D CB 0.907 41.649 40.800 -0.096 0.000 1.037 434 D HN 0.377 nan 8.370 nan 0.000 0.520 435 L N 3.756 124.821 121.223 -0.263 0.000 2.334 435 L HA 0.245 4.583 4.340 -0.003 0.000 0.286 435 L C 0.688 177.468 176.870 -0.150 0.000 1.108 435 L CA -0.249 54.437 54.840 -0.256 0.000 0.875 435 L CB 0.458 42.447 42.059 -0.118 0.000 1.246 435 L HN 0.129 nan 8.230 nan 0.000 0.439 436 E N 1.291 121.403 120.200 -0.147 0.000 2.194 436 E HA 0.054 4.402 4.350 -0.003 0.000 0.284 436 E C 1.103 177.690 176.600 -0.022 0.000 1.035 436 E CA -0.151 56.212 56.400 -0.062 0.000 0.836 436 E CB 1.261 30.939 29.700 -0.037 0.000 1.070 436 E HN 0.606 nan 8.360 nan 0.000 0.401 437 T N 0.687 115.233 114.554 -0.013 0.000 2.881 437 T HA -0.241 4.107 4.350 -0.003 0.000 0.270 437 T C 1.686 176.401 174.700 0.024 0.000 1.068 437 T CA 1.035 63.139 62.100 0.006 0.000 1.131 437 T CB 0.041 68.909 68.868 -0.001 0.000 0.871 437 T HN 0.345 nan 8.240 nan 0.000 0.479 438 K N 0.880 121.291 120.400 0.019 0.000 2.057 438 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 438 K C 2.302 178.933 176.600 0.052 0.000 1.049 438 K CA 1.695 57.997 56.287 0.025 0.000 0.931 438 K CB -0.430 32.079 32.500 0.016 0.000 0.714 438 K HN 0.367 nan 8.250 nan 0.000 0.440 439 T N 1.743 116.345 114.554 0.081 0.000 2.812 439 T HA -0.041 4.307 4.350 -0.003 0.000 0.264 439 T C 1.766 176.626 174.700 0.266 0.000 1.042 439 T CA 1.131 63.337 62.100 0.176 0.000 1.140 439 T CB -0.091 68.891 68.868 0.191 0.000 0.870 439 T HN 0.140 nan 8.240 nan 0.000 0.445 440 L N 0.783 122.104 121.223 0.164 0.000 2.012 440 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 440 L C 2.714 179.679 176.870 0.158 0.000 1.073 440 L CA 1.628 56.563 54.840 0.158 0.000 0.748 440 L CB -0.689 41.418 42.059 0.080 0.000 0.891 440 L HN 0.325 nan 8.230 nan 0.000 0.431 441 E N 0.164 120.422 120.200 0.097 0.000 2.118 441 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 441 E C 2.211 178.844 176.600 0.055 0.000 0.992 441 E CA 1.234 57.672 56.400 0.064 0.000 0.804 441 E CB -0.020 29.700 29.700 0.034 0.000 0.741 441 E HN 0.324 nan 8.360 nan 0.000 0.458 442 K N 0.284 120.709 120.400 0.042 0.000 2.026 442 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 442 K C 1.865 178.397 176.600 -0.113 0.000 1.048 442 K CA 1.367 57.614 56.287 -0.067 0.000 0.929 442 K CB -0.135 32.275 32.500 -0.150 0.000 0.713 442 K HN 0.029 nan 8.250 nan 0.000 0.439 443 F N 0.519 120.468 119.950 -0.002 0.000 2.146 443 F HA -0.177 4.348 4.527 -0.003 0.000 0.298 443 F C 2.286 178.094 175.800 0.014 0.000 1.096 443 F CA 0.876 58.878 58.000 0.003 0.000 1.275 443 F CB -0.343 38.664 39.000 0.013 0.000 1.008 443 F HN -0.159 nan 8.300 nan 0.000 0.480 444 V N 0.151 120.183 119.914 0.197 0.000 2.270 444 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 444 V C 2.194 178.331 176.094 0.072 0.000 1.043 444 V CA 1.871 64.243 62.300 0.120 0.000 1.014 444 V CB -0.606 31.274 31.823 0.095 0.000 0.645 444 V HN 0.255 nan 8.190 nan 0.000 0.447 445 K N 0.267 120.695 120.400 0.047 0.000 2.147 445 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 445 K C 2.208 178.817 176.600 0.015 0.000 1.049 445 K CA 1.320 57.621 56.287 0.023 0.000 0.936 445 K CB -0.594 31.910 32.500 0.007 0.000 0.722 445 K HN 0.565 nan 8.250 nan 0.000 0.446 446 G N 1.000 109.798 108.800 -0.003 0.000 2.422 446 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 446 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 446 G C 1.438 176.361 174.900 0.037 0.000 1.146 446 G CA 0.433 45.519 45.100 -0.024 0.000 0.769 446 G HN 0.169 nan 8.290 nan 0.000 0.547 447 Q N 0.200 120.042 119.800 0.070 0.000 2.269 447 Q HA 0.052 4.390 4.340 -0.003 0.000 0.201 447 Q C 2.360 178.410 176.000 0.084 0.000 0.946 447 Q CA 0.643 56.511 55.803 0.108 0.000 0.877 447 Q CB -0.058 28.729 28.738 0.081 0.000 0.963 447 Q HN 0.638 nan 8.270 nan 0.000 0.472 448 E N 0.886 121.119 120.200 0.055 0.000 2.072 448 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 448 E C 1.892 178.518 176.600 0.044 0.000 0.985 448 E CA 0.926 57.348 56.400 0.036 0.000 0.801 448 E CB -0.016 29.703 29.700 0.030 0.000 0.750 448 E HN 0.286 nan 8.360 nan 0.000 0.452 449 A N 0.855 123.710 122.820 0.058 0.000 1.933 449 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 449 A C 2.020 179.675 177.584 0.118 0.000 1.175 449 A CA 1.178 53.253 52.037 0.064 0.000 0.628 449 A CB -0.605 18.422 19.000 0.045 0.000 0.814 449 A HN 0.348 nan 8.150 nan 0.000 0.444 450 Y N 0.214 120.499 120.300 -0.024 0.000 2.163 450 Y HA -0.172 4.376 4.550 -0.003 0.000 0.288 450 Y C 2.274 178.166 175.900 -0.014 0.000 1.136 450 Y CA 1.663 59.748 58.100 -0.024 0.000 1.147 450 Y CB -0.424 38.012 38.460 -0.039 0.000 0.987 450 Y HN 0.214 nan 8.280 nan 0.000 0.509 451 M N 0.484 120.032 119.600 -0.087 0.000 2.108 451 M HA -0.220 4.258 4.480 -0.003 0.000 0.261 451 M C 2.236 178.487 176.300 -0.082 0.000 1.066 451 M CA 1.790 56.993 55.300 -0.163 0.000 1.107 451 M CB -1.264 31.280 32.600 -0.092 0.000 1.356 451 M HN 0.249 nan 8.290 nan 0.000 0.406 452 K N 0.553 120.940 120.400 -0.021 0.000 2.057 452 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 452 K C 2.137 178.736 176.600 -0.003 0.000 1.049 452 K CA 1.961 58.245 56.287 -0.005 0.000 0.931 452 K CB -0.006 32.502 32.500 0.013 0.000 0.714 452 K HN 0.393 nan 8.250 nan 0.000 0.440 453 S N 0.791 116.504 115.700 0.020 0.000 2.382 453 S HA -0.133 4.336 4.470 -0.003 0.000 0.228 453 S C 2.043 176.644 174.600 0.001 0.000 1.027 453 S CA 1.006 59.227 58.200 0.036 0.000 0.991 453 S CB -0.529 62.734 63.200 0.106 0.000 0.823 453 S HN 0.326 nan 8.310 nan 0.000 0.469 454 L N 0.813 122.002 121.223 -0.057 0.000 2.056 454 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 454 L C 2.717 179.550 176.870 -0.061 0.000 1.078 454 L CA 0.856 55.643 54.840 -0.089 0.000 0.749 454 L CB -0.605 41.339 42.059 -0.192 0.000 0.901 454 L HN 0.243 nan 8.230 nan 0.000 0.433 455 V N -0.148 119.734 119.914 -0.052 0.000 2.515 455 V HA -0.210 3.908 4.120 -0.003 0.000 0.250 455 V C 2.010 178.090 176.094 -0.023 0.000 1.058 455 V CA 1.601 63.879 62.300 -0.037 0.000 1.064 455 V CB -0.357 31.450 31.823 -0.028 0.000 0.675 455 V HN 0.473 nan 8.190 nan 0.000 0.461 456 E N -0.537 119.653 120.200 -0.016 0.000 2.472 456 E HA 0.091 4.439 4.350 -0.003 0.000 0.196 456 E C 1.033 177.629 176.600 -0.007 0.000 1.033 456 E CA -0.045 56.350 56.400 -0.008 0.000 0.886 456 E CB 0.357 30.056 29.700 -0.001 0.000 0.944 456 E HN 0.417 nan 8.360 nan 0.000 0.492 457 S N 1.167 116.860 115.700 -0.011 0.000 2.563 457 S HA -0.045 4.424 4.470 -0.003 0.000 0.294 457 S C 0.604 175.197 174.600 -0.011 0.000 1.279 457 S CA 0.100 58.294 58.200 -0.009 0.000 1.069 457 S CB 0.431 63.622 63.200 -0.015 0.000 0.828 457 S HN 0.023 nan 8.310 nan 0.000 0.497 458 K N 3.601 123.997 120.400 -0.008 0.000 2.437 458 K HA 0.271 4.590 4.320 -0.003 0.000 0.205 458 K C 1.046 177.641 176.600 -0.009 0.000 1.026 458 K CA 0.130 56.413 56.287 -0.007 0.000 1.153 458 K CB 0.207 32.705 32.500 -0.004 0.000 0.863 458 K HN 0.647 nan 8.250 nan 0.000 0.502 459 G N 0.358 109.150 108.800 -0.013 0.000 2.630 459 G HA2 0.028 3.986 3.960 -0.003 0.000 0.236 459 G HA3 0.028 3.986 3.960 -0.003 0.000 0.236 459 G C 0.696 175.588 174.900 -0.014 0.000 1.248 459 G CA 0.006 45.096 45.100 -0.015 0.000 0.844 459 G HN 0.301 nan 8.290 nan 0.000 0.588 460 T N -2.092 112.455 114.554 -0.012 0.000 3.040 460 T HA 0.243 4.591 4.350 -0.003 0.000 0.266 460 T C 0.402 175.097 174.700 -0.008 0.000 1.005 460 T CA -0.265 61.831 62.100 -0.008 0.000 0.906 460 T CB 0.389 69.256 68.868 -0.003 0.000 1.082 460 T HN 0.379 nan 8.240 nan 0.000 0.531 461 E N 2.554 122.744 120.200 -0.016 0.000 2.373 461 E HA 0.194 4.542 4.350 -0.003 0.000 0.263 461 E C -0.722 175.864 176.600 -0.022 0.000 1.073 461 E CA -0.129 56.261 56.400 -0.017 0.000 0.894 461 E CB 0.811 30.494 29.700 -0.027 0.000 1.008 461 E HN 0.360 nan 8.360 nan 0.000 0.420 462 D N 2.396 122.790 120.400 -0.010 0.000 2.329 462 D HA 0.038 4.676 4.640 -0.003 0.000 0.232 462 D C 0.891 177.162 176.300 -0.048 0.000 1.088 462 D CA -0.399 53.598 54.000 -0.005 0.000 0.835 462 D CB 1.688 42.517 40.800 0.050 0.000 1.078 462 D HN 0.128 nan 8.370 nan 0.000 0.495 463 V N 5.211 125.032 119.914 -0.154 0.000 2.324 463 V HA -0.268 3.850 4.120 -0.003 0.000 0.250 463 V C 1.628 177.555 176.094 -0.277 0.000 1.060 463 V CA 1.762 63.898 62.300 -0.274 0.000 1.042 463 V CB -0.524 31.027 31.823 -0.454 0.000 0.650 463 V HN 0.524 nan 8.190 nan 0.000 0.450 464 F N 0.592 120.525 119.950 -0.027 0.000 2.186 464 F HA -0.051 4.474 4.527 -0.003 0.000 0.299 464 F C 2.376 178.169 175.800 -0.011 0.000 1.090 464 F CA 1.763 59.749 58.000 -0.022 0.000 1.307 464 F CB -0.642 38.345 39.000 -0.022 0.000 1.019 464 F HN 0.118 nan 8.300 nan 0.000 0.489 465 K N 0.235 120.730 120.400 0.158 0.000 2.097 465 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 465 K C 2.066 178.702 176.600 0.059 0.000 1.049 465 K CA 1.374 57.719 56.287 0.096 0.000 0.933 465 K CB -0.316 32.226 32.500 0.070 0.000 0.717 465 K HN 0.270 nan 8.250 nan 0.000 0.442 466 I N 1.084 121.671 120.570 0.028 0.000 2.202 466 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 466 I C 2.538 178.666 176.117 0.018 0.000 1.091 466 I CA 1.153 62.460 61.300 0.012 0.000 1.368 466 I CB -0.190 37.799 38.000 -0.018 0.000 1.058 466 I HN 0.130 nan 8.210 nan 0.000 0.410 467 K N 1.498 121.905 120.400 0.012 0.000 2.063 467 K HA -0.204 4.114 4.320 -0.003 0.000 0.208 467 K C 1.722 178.351 176.600 0.047 0.000 1.048 467 K CA 2.030 58.330 56.287 0.022 0.000 0.928 467 K CB -0.150 32.364 32.500 0.024 0.000 0.713 467 K HN 0.349 nan 8.250 nan 0.000 0.442 468 N N -0.336 118.408 118.700 0.073 0.000 2.188 468 N HA -0.166 4.572 4.740 -0.003 0.000 0.184 468 N C 1.828 177.372 175.510 0.056 0.000 1.018 468 N CA 0.724 53.816 53.050 0.070 0.000 0.858 468 N CB -0.050 38.485 38.487 0.081 0.000 0.989 468 N HN 0.063 nan 8.380 nan 0.000 0.426 469 R N 1.576 122.106 120.500 0.050 0.000 2.092 469 R HA 0.035 4.374 4.340 -0.003 0.000 0.231 469 R C 2.055 178.377 176.300 0.037 0.000 1.119 469 R CA 1.081 57.209 56.100 0.046 0.000 0.970 469 R CB -0.467 29.859 30.300 0.043 0.000 0.864 469 R HN 0.258 nan 8.270 nan 0.000 0.440 470 M N 0.286 119.903 119.600 0.028 0.000 2.117 470 M HA -0.214 4.264 4.480 -0.003 0.000 0.262 470 M C 1.364 177.659 176.300 -0.009 0.000 1.065 470 M CA 1.970 57.276 55.300 0.010 0.000 1.114 470 M CB -0.087 32.515 32.600 0.003 0.000 1.361 470 M HN 0.060 nan 8.290 nan 0.000 0.408 471 K N 0.026 120.431 120.400 0.008 0.000 2.148 471 K HA -0.136 4.182 4.320 -0.003 0.000 0.204 471 K C 1.533 178.160 176.600 0.044 0.000 1.050 471 K CA 1.507 57.802 56.287 0.014 0.000 0.942 471 K CB -0.239 32.288 32.500 0.045 0.000 0.724 471 K HN 0.415 nan 8.250 nan 0.000 0.446 472 D N 0.622 121.056 120.400 0.056 0.000 2.117 472 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 472 D C 2.042 178.385 176.300 0.071 0.000 0.982 472 D CA 0.907 54.953 54.000 0.077 0.000 0.828 472 D CB -0.174 40.670 40.800 0.073 0.000 0.967 472 D HN -0.083 nan 8.370 nan 0.000 0.464 473 V N 1.457 121.400 119.914 0.048 0.000 2.287 473 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 473 V C 2.531 178.646 176.094 0.035 0.000 1.053 473 V CA 1.262 63.590 62.300 0.046 0.000 1.027 473 V CB -0.348 31.495 31.823 0.034 0.000 0.646 473 V HN 0.199 nan 8.190 nan 0.000 0.447 474 M N -0.629 118.948 119.600 -0.037 0.000 2.086 474 M HA -0.170 4.308 4.480 -0.003 0.000 0.261 474 M C 2.065 178.415 176.300 0.084 0.000 1.067 474 M CA 1.709 56.919 55.300 -0.150 0.000 1.116 474 M CB -1.414 30.845 32.600 -0.570 0.000 1.348 474 M HN 0.365 nan 8.290 nan 0.000 0.407 475 D N 0.552 121.069 120.400 0.195 0.000 2.117 475 D HA -0.146 4.492 4.640 -0.003 0.000 0.197 475 D C 1.425 177.860 176.300 0.226 0.000 0.987 475 D CA 1.220 55.428 54.000 0.347 0.000 0.829 475 D CB -0.054 40.919 40.800 0.288 0.000 0.961 475 D HN 0.310 nan 8.370 nan 0.000 0.460 476 D N -0.068 120.421 120.400 0.148 0.000 2.183 476 D HA -0.034 4.604 4.640 -0.003 0.000 0.203 476 D C 1.366 177.711 176.300 0.077 0.000 0.969 476 D CA 0.691 54.751 54.000 0.099 0.000 0.842 476 D CB -0.039 40.813 40.800 0.087 0.000 0.957 476 D HN 0.247 nan 8.370 nan 0.000 0.484 477 N N -0.508 118.259 118.700 0.110 0.000 2.210 477 N HA 0.044 4.782 4.740 -0.003 0.000 0.203 477 N C 0.175 175.776 175.510 0.151 0.000 1.175 477 N CA 0.201 53.320 53.050 0.115 0.000 0.894 477 N CB 2.284 40.855 38.487 0.139 0.000 1.041 477 N HN -0.018 nan 8.380 nan 0.000 0.506 478 V N 0.580 120.618 119.914 0.207 0.000 2.778 478 V HA 0.423 4.542 4.120 -0.003 0.000 0.356 478 V C 0.934 177.299 176.094 0.451 0.000 1.283 478 V CA -0.547 61.927 62.300 0.290 0.000 1.247 478 V CB 0.534 32.509 31.823 0.253 0.000 1.408 478 V HN 0.085 nan 8.190 nan 0.000 0.620 479 G N 0.020 108.975 108.800 0.258 0.000 2.773 479 G HA2 0.461 4.419 3.960 -0.003 0.000 0.186 479 G HA3 0.461 4.419 3.960 -0.003 0.000 0.186 479 G C 0.960 175.630 174.900 -0.384 0.000 1.411 479 G CA -0.488 44.627 45.100 0.025 0.000 1.054 479 G HN 0.178 nan 8.290 nan 0.000 0.579 480 I N -0.685 119.386 120.570 -0.830 0.000 2.208 480 I HA -0.051 4.117 4.170 -0.003 0.000 0.245 480 I C 0.234 175.992 176.117 -0.599 0.000 1.097 480 I CA 1.013 61.807 61.300 -0.844 0.000 1.363 480 I CB -0.147 37.285 38.000 -0.947 0.000 1.051 480 I HN -0.047 nan 8.210 nan 0.000 0.413 481 F N 0.806 120.645 119.950 -0.185 0.000 2.444 481 F HA 0.515 5.040 4.527 -0.003 0.000 0.342 481 F C 0.250 176.004 175.800 -0.078 0.000 1.121 481 F CA -0.680 57.249 58.000 -0.118 0.000 0.997 481 F CB 1.060 39.992 39.000 -0.113 0.000 1.130 481 F HN -0.218 nan 8.300 nan 0.000 0.454 482 R N 2.258 122.851 120.500 0.155 0.000 2.854 482 R HA 0.631 4.969 4.340 -0.003 0.000 0.271 482 R C -1.532 174.836 176.300 0.114 0.000 0.994 482 R CA -1.099 55.070 56.100 0.116 0.000 0.945 482 R CB 2.676 33.048 30.300 0.119 0.000 1.194 482 R HN 0.708 nan 8.270 nan 0.000 0.476 483 D N -0.085 120.405 120.400 0.151 0.000 2.655 483 D HA 0.114 4.752 4.640 -0.003 0.000 0.229 483 D C 0.336 176.744 176.300 0.180 0.000 1.229 483 D CA -0.746 53.353 54.000 0.166 0.000 0.807 483 D CB 1.561 42.468 40.800 0.179 0.000 1.514 483 D HN 0.509 nan 8.370 nan 0.000 0.444 484 G N 0.945 109.845 108.800 0.167 0.000 2.553 484 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 484 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 484 G C -0.838 174.120 174.900 0.098 0.000 1.195 484 G CA 1.273 46.456 45.100 0.138 0.000 0.779 484 G HN 0.429 nan 8.290 nan 0.000 0.577 485 P HA -0.131 nan 4.420 nan 0.000 0.216 485 P C 1.193 178.447 177.300 -0.078 0.000 1.157 485 P CA 1.570 64.647 63.100 -0.039 0.000 0.880 485 P CB -0.181 31.453 31.700 -0.111 0.000 0.791 486 H N -1.760 117.342 119.070 0.053 0.000 2.395 486 H HA 0.030 4.585 4.556 -0.003 0.000 0.299 486 H C 1.918 177.284 175.328 0.064 0.000 1.070 486 H CA 0.851 56.933 56.048 0.056 0.000 1.356 486 H CB -0.792 29.006 29.762 0.061 0.000 1.401 486 H HN 0.032 nan 8.280 nan 0.000 0.524 487 L N 0.356 121.691 121.223 0.186 0.000 2.141 487 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 487 L C 2.090 179.017 176.870 0.095 0.000 1.094 487 L CA 1.235 56.158 54.840 0.138 0.000 0.763 487 L CB -0.231 41.909 42.059 0.136 0.000 0.908 487 L HN 0.409 nan 8.230 nan 0.000 0.437 488 E N 0.094 120.338 120.200 0.074 0.000 2.072 488 E HA -0.266 4.083 4.350 -0.003 0.000 0.191 488 E C 2.118 178.745 176.600 0.045 0.000 0.985 488 E CA 1.038 57.468 56.400 0.051 0.000 0.801 488 E CB -0.020 29.701 29.700 0.035 0.000 0.750 488 E HN 0.350 nan 8.360 nan 0.000 0.452 489 K N 1.023 121.449 120.400 0.044 0.000 2.057 489 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 489 K C 2.163 178.800 176.600 0.061 0.000 1.049 489 K CA 1.195 57.508 56.287 0.043 0.000 0.931 489 K CB -0.099 32.424 32.500 0.038 0.000 0.714 489 K HN 0.057 nan 8.250 nan 0.000 0.440 490 A N 0.900 123.768 122.820 0.080 0.000 1.877 490 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 490 A C 2.270 179.889 177.584 0.059 0.000 1.186 490 A CA 1.707 53.789 52.037 0.074 0.000 0.620 490 A CB -0.755 18.297 19.000 0.087 0.000 0.822 490 A HN 0.181 nan 8.150 nan 0.000 0.443 491 V N 0.546 120.494 119.914 0.056 0.000 2.392 491 V HA -0.265 3.853 4.120 -0.003 0.000 0.249 491 V C 2.531 178.654 176.094 0.048 0.000 1.059 491 V CA 2.226 64.554 62.300 0.047 0.000 1.051 491 V CB -0.609 31.238 31.823 0.040 0.000 0.658 491 V HN 0.459 nan 8.190 nan 0.000 0.455 492 K N -0.066 120.361 120.400 0.046 0.000 2.057 492 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 492 K C 2.157 178.789 176.600 0.054 0.000 1.050 492 K CA 1.638 57.953 56.287 0.046 0.000 0.935 492 K CB -0.171 32.352 32.500 0.038 0.000 0.715 492 K HN 0.629 nan 8.250 nan 0.000 0.439 493 E N 1.121 121.353 120.200 0.053 0.000 2.107 493 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 493 E C 2.102 178.741 176.600 0.065 0.000 0.982 493 E CA 0.548 56.981 56.400 0.055 0.000 0.809 493 E CB -0.009 29.722 29.700 0.052 0.000 0.756 493 E HN 0.135 nan 8.360 nan 0.000 0.459 494 L N 0.802 122.064 121.223 0.064 0.000 2.083 494 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 494 L C 2.726 179.667 176.870 0.119 0.000 1.083 494 L CA 1.679 56.564 54.840 0.075 0.000 0.752 494 L CB -0.449 41.642 42.059 0.053 0.000 0.899 494 L HN 0.316 nan 8.230 nan 0.000 0.433 495 E N 0.362 120.630 120.200 0.113 0.000 2.106 495 E HA -0.286 4.062 4.350 -0.003 0.000 0.192 495 E C 2.075 178.781 176.600 0.176 0.000 0.984 495 E CA 1.298 57.793 56.400 0.159 0.000 0.806 495 E CB 0.077 29.842 29.700 0.108 0.000 0.750 495 E HN 0.467 nan 8.360 nan 0.000 0.458 496 E N -0.210 120.058 120.200 0.113 0.000 2.106 496 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 496 E C 2.032 178.680 176.600 0.080 0.000 0.984 496 E CA 0.544 56.995 56.400 0.085 0.000 0.806 496 E CB 0.083 29.819 29.700 0.059 0.000 0.750 496 E HN 0.214 nan 8.360 nan 0.000 0.458 497 L N 0.457 121.734 121.223 0.091 0.000 2.093 497 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 497 L C 2.185 179.110 176.870 0.092 0.000 1.085 497 L CA 1.567 56.452 54.840 0.075 0.000 0.755 497 L CB -1.150 40.953 42.059 0.074 0.000 0.904 497 L HN 0.318 nan 8.230 nan 0.000 0.435 498 Y N 0.707 121.025 120.300 0.029 0.000 2.145 498 Y HA -0.274 4.274 4.550 -0.003 0.000 0.286 498 Y C 2.419 178.339 175.900 0.033 0.000 1.145 498 Y CA 1.858 59.977 58.100 0.031 0.000 1.148 498 Y CB -0.193 38.306 38.460 0.065 0.000 0.981 498 Y HN 0.144 nan 8.280 nan 0.000 0.507 499 K N 0.127 120.478 120.400 -0.082 0.000 2.097 499 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 499 K C 1.930 178.444 176.600 -0.144 0.000 1.049 499 K CA 1.882 58.076 56.287 -0.156 0.000 0.933 499 K CB -0.153 32.347 32.500 -0.000 0.000 0.717 499 K HN 0.317 nan 8.250 nan 0.000 0.442 500 K N 0.663 121.017 120.400 -0.078 0.000 2.296 500 K HA -0.048 4.271 4.320 -0.003 0.000 0.200 500 K C 2.204 178.754 176.600 -0.083 0.000 1.048 500 K CA 1.252 57.503 56.287 -0.059 0.000 0.966 500 K CB 0.038 32.525 32.500 -0.022 0.000 0.754 500 K HN 0.138 nan 8.250 nan 0.000 0.466 501 S N 1.602 117.232 115.700 -0.117 0.000 2.419 501 S HA -0.138 4.330 4.470 -0.003 0.000 0.233 501 S C 1.613 176.141 174.600 -0.119 0.000 1.016 501 S CA 0.950 59.083 58.200 -0.111 0.000 0.974 501 S CB -0.149 62.987 63.200 -0.106 0.000 0.786 501 S HN 0.237 nan 8.310 nan 0.000 0.492 502 K N 1.276 121.578 120.400 -0.163 0.000 2.439 502 K HA 0.153 4.471 4.320 -0.003 0.000 0.197 502 K C 0.503 177.066 176.600 -0.062 0.000 1.041 502 K CA 0.590 56.809 56.287 -0.115 0.000 0.970 502 K CB -0.132 32.273 32.500 -0.157 0.000 0.773 502 K HN 0.364 nan 8.250 nan 0.000 0.479 503 N N 0.901 119.564 118.700 -0.061 0.000 2.321 503 N HA 0.058 4.796 4.740 -0.003 0.000 0.242 503 N C -0.596 174.890 175.510 -0.039 0.000 1.141 503 N CA 0.009 53.035 53.050 -0.040 0.000 0.864 503 N CB 0.851 39.318 38.487 -0.034 0.000 1.100 503 N HN -0.127 nan 8.380 nan 0.000 0.510 504 V N 0.484 120.368 119.914 -0.049 0.000 2.715 504 V HA 0.469 4.587 4.120 -0.003 0.000 0.299 504 V C 0.876 176.939 176.094 -0.051 0.000 1.054 504 V CA -0.223 62.042 62.300 -0.059 0.000 1.077 504 V CB 1.312 33.084 31.823 -0.086 0.000 0.972 504 V HN 0.265 nan 8.190 nan 0.000 0.484 505 G N 4.662 113.433 108.800 -0.049 0.000 2.542 505 G HA2 0.740 4.698 3.960 -0.003 0.000 0.311 505 G HA3 0.740 4.698 3.960 -0.003 0.000 0.311 505 G C -0.995 173.878 174.900 -0.046 0.000 1.298 505 G CA -0.655 44.421 45.100 -0.040 0.000 0.973 505 G HN 0.850 nan 8.290 nan 0.000 0.487 506 I N -1.221 119.321 120.570 -0.046 0.000 2.693 506 I HA 0.576 4.744 4.170 -0.003 0.000 0.303 506 I C 0.502 176.605 176.117 -0.023 0.000 1.025 506 I CA -1.308 59.966 61.300 -0.044 0.000 1.086 506 I CB 2.648 40.608 38.000 -0.067 0.000 1.268 506 I HN 0.454 nan 8.210 nan 0.000 0.440 507 K N 1.630 122.024 120.400 -0.009 0.000 2.067 507 K HA 0.144 4.462 4.320 -0.003 0.000 0.203 507 K C 0.243 176.836 176.600 -0.011 0.000 1.048 507 K CA 0.650 56.935 56.287 -0.004 0.000 0.954 507 K CB -0.101 32.405 32.500 0.010 0.000 0.737 507 K HN 0.586 nan 8.250 nan 0.000 0.444 508 N N 2.269 120.959 118.700 -0.017 0.000 2.420 508 N HA 0.000 4.739 4.740 -0.003 0.000 0.262 508 N C 0.379 175.864 175.510 -0.041 0.000 1.144 508 N CA 0.214 53.245 53.050 -0.031 0.000 0.952 508 N CB 1.518 39.981 38.487 -0.039 0.000 1.081 508 N HN -0.039 nan 8.380 nan 0.000 0.480 509 K N 1.645 122.025 120.400 -0.035 0.000 2.400 509 K HA 0.012 4.331 4.320 -0.003 0.000 0.194 509 K C 0.440 177.019 176.600 -0.036 0.000 1.033 509 K CA 0.161 56.430 56.287 -0.030 0.000 1.021 509 K CB 0.184 32.676 32.500 -0.014 0.000 0.808 509 K HN 0.582 nan 8.250 nan 0.000 0.505 510 R N 0.053 120.513 120.500 -0.066 0.000 2.734 510 R HA 0.026 4.364 4.340 -0.003 0.000 0.266 510 R C 0.424 176.672 176.300 -0.086 0.000 1.044 510 R CA 0.187 56.233 56.100 -0.091 0.000 1.128 510 R CB 0.197 30.332 30.300 -0.275 0.000 1.010 510 R HN 0.005 nan 8.270 nan 0.000 0.461 511 L N 0.937 122.156 121.223 -0.006 0.000 2.477 511 L HA 0.076 4.414 4.340 -0.003 0.000 0.220 511 L C 0.900 177.801 176.870 0.052 0.000 1.106 511 L CA -0.155 54.700 54.840 0.026 0.000 0.851 511 L CB -0.375 41.719 42.059 0.060 0.000 0.994 511 L HN 0.725 nan 8.230 nan 0.000 0.462 512 H N -0.681 118.400 119.070 0.018 0.000 2.525 512 H HA 0.440 4.994 4.556 -0.003 0.000 0.340 512 H C 0.487 175.829 175.328 0.022 0.000 1.168 512 H CA -0.460 55.601 56.048 0.022 0.000 1.247 512 H CB 1.171 30.943 29.762 0.017 0.000 1.568 512 H HN -0.042 nan 8.280 nan 0.000 0.536 513 A N 2.573 125.443 122.820 0.084 0.000 2.089 513 A HA -0.295 4.023 4.320 -0.003 0.000 0.265 513 A C 0.005 177.548 177.584 -0.069 0.000 1.315 513 A CA 1.192 53.247 52.037 0.031 0.000 0.768 513 A CB -2.235 16.831 19.000 0.109 0.000 1.112 513 A HN 0.755 nan 8.150 nan 0.000 0.336 514 N N 1.033 119.695 118.700 -0.062 0.000 2.626 514 N HA 0.360 5.098 4.740 -0.003 0.000 0.249 514 N C -1.283 174.198 175.510 -0.048 0.000 1.021 514 N CA -1.933 51.071 53.050 -0.077 0.000 0.886 514 N CB 1.344 39.774 38.487 -0.095 0.000 1.149 514 N HN 0.202 nan 8.380 nan 0.000 0.517 515 P HA -0.118 nan 4.420 nan 0.000 0.222 515 P C 0.846 178.125 177.300 -0.035 0.000 1.147 515 P CA 0.934 64.022 63.100 -0.020 0.000 0.790 515 P CB 0.763 32.476 31.700 0.021 0.000 0.780 516 E N -0.291 119.893 120.200 -0.027 0.000 2.072 516 E HA -0.133 4.216 4.350 -0.003 0.000 0.190 516 E C 2.002 178.501 176.600 -0.167 0.000 0.982 516 E CA 0.391 56.751 56.400 -0.068 0.000 0.803 516 E CB -0.404 29.286 29.700 -0.017 0.000 0.755 516 E HN 0.003 nan 8.360 nan 0.000 0.453 517 L N 1.607 122.753 121.223 -0.130 0.000 2.083 517 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 517 L C 1.764 178.458 176.870 -0.294 0.000 1.083 517 L CA 1.817 56.579 54.840 -0.130 0.000 0.752 517 L CB -0.333 41.706 42.059 -0.034 0.000 0.899 517 L HN 0.118 nan 8.230 nan 0.000 0.433 518 E N -0.532 119.455 120.200 -0.356 0.000 2.058 518 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 518 E C 2.012 178.116 176.600 -0.827 0.000 0.997 518 E CA 1.470 57.422 56.400 -0.748 0.000 0.801 518 E CB -0.132 29.365 29.700 -0.338 0.000 0.746 518 E HN 0.519 nan 8.360 nan 0.000 0.450 519 E N 0.359 120.278 120.200 -0.470 0.000 2.110 519 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 519 E C 2.054 178.416 176.600 -0.398 0.000 0.988 519 E CA 0.934 57.084 56.400 -0.417 0.000 0.804 519 E CB -0.260 29.147 29.700 -0.488 0.000 0.745 519 E HN 0.257 nan 8.360 nan 0.000 0.458 520 A N 1.119 123.715 122.820 -0.373 0.000 1.978 520 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 520 A C 1.985 179.486 177.584 -0.138 0.000 1.170 520 A CA 1.816 53.709 52.037 -0.240 0.000 0.636 520 A CB -0.749 18.138 19.000 -0.188 0.000 0.810 520 A HN 0.465 nan 8.150 nan 0.000 0.448 521 Y N -2.660 117.555 120.300 -0.141 0.000 2.507 521 Y HA 0.385 4.933 4.550 -0.003 0.000 0.263 521 Y C 2.021 177.920 175.900 -0.001 0.000 1.093 521 Y CA 0.108 58.166 58.100 -0.069 0.000 1.285 521 Y CB -0.219 38.154 38.460 -0.146 0.000 1.115 521 Y HN 0.069 nan 8.280 nan 0.000 0.533 522 R N 0.676 121.078 120.500 -0.162 0.000 2.073 522 R HA -0.026 4.312 4.340 -0.003 0.000 0.229 522 R C 2.112 178.391 176.300 -0.035 0.000 1.120 522 R CA 1.340 57.403 56.100 -0.062 0.000 0.967 522 R CB -0.447 29.744 30.300 -0.182 0.000 0.862 522 R HN 0.265 nan 8.270 nan 0.000 0.436 523 V N 1.602 121.468 119.914 -0.079 0.000 2.287 523 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 523 V C -0.962 175.140 176.094 0.014 0.000 1.053 523 V CA 1.893 64.164 62.300 -0.048 0.000 1.027 523 V CB -1.091 30.678 31.823 -0.090 0.000 0.646 523 V HN 0.222 nan 8.190 nan 0.000 0.447 524 P HA -0.141 nan 4.420 nan 0.000 0.216 524 P C 1.945 179.308 177.300 0.105 0.000 1.150 524 P CA 1.578 64.760 63.100 0.136 0.000 0.837 524 P CB -0.088 31.697 31.700 0.140 0.000 0.786 525 M N -2.270 117.357 119.600 0.045 0.000 2.132 525 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 525 M C 2.164 178.421 176.300 -0.071 0.000 1.065 525 M CA 1.894 57.174 55.300 -0.033 0.000 1.122 525 M CB -0.699 31.905 32.600 0.006 0.000 1.365 525 M HN -0.064 nan 8.290 nan 0.000 0.411 526 M N 0.020 119.599 119.600 -0.035 0.000 2.159 526 M HA -0.201 4.277 4.480 -0.003 0.000 0.263 526 M C 2.089 178.354 176.300 -0.058 0.000 1.063 526 M CA 1.523 56.796 55.300 -0.046 0.000 1.110 526 M CB -0.502 32.083 32.600 -0.026 0.000 1.374 526 M HN 0.271 nan 8.290 nan 0.000 0.411 527 L N 0.021 121.233 121.223 -0.019 0.000 2.083 527 L HA -0.231 4.107 4.340 -0.003 0.000 0.209 527 L C 2.402 179.218 176.870 -0.089 0.000 1.083 527 L CA 1.414 56.256 54.840 0.003 0.000 0.752 527 L CB -0.532 41.614 42.059 0.145 0.000 0.899 527 L HN 0.282 nan 8.230 nan 0.000 0.433 528 K N -0.655 119.613 120.400 -0.221 0.000 2.097 528 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 528 K C 2.033 178.515 176.600 -0.197 0.000 1.050 528 K CA 1.017 57.065 56.287 -0.398 0.000 0.938 528 K CB -0.241 31.771 32.500 -0.813 0.000 0.718 528 K HN 0.080 nan 8.250 nan 0.000 0.442 529 V N 1.667 121.463 119.914 -0.198 0.000 2.343 529 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 529 V C 2.396 178.372 176.094 -0.198 0.000 1.051 529 V CA 2.076 64.243 62.300 -0.222 0.000 1.036 529 V CB -0.675 30.998 31.823 -0.250 0.000 0.654 529 V HN 0.368 nan 8.190 nan 0.000 0.451 530 A N -0.487 122.251 122.820 -0.137 0.000 1.940 530 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 530 A C 2.220 179.768 177.584 -0.060 0.000 1.176 530 A CA 1.783 53.756 52.037 -0.107 0.000 0.631 530 A CB -0.541 18.407 19.000 -0.086 0.000 0.814 530 A HN 0.506 nan 8.150 nan 0.000 0.446 531 L N -0.892 120.316 121.223 -0.024 0.000 2.083 531 L HA -0.243 4.095 4.340 -0.003 0.000 0.209 531 L C 2.642 179.522 176.870 0.018 0.000 1.083 531 L CA 1.223 56.078 54.840 0.026 0.000 0.752 531 L CB -0.504 41.616 42.059 0.100 0.000 0.899 531 L HN 0.511 nan 8.230 nan 0.000 0.433 532 C N -1.431 117.870 119.300 0.002 0.000 2.440 532 C HA -0.100 4.358 4.460 -0.003 0.000 0.278 532 C C 2.747 177.710 174.990 -0.045 0.000 1.295 532 C CA 0.273 59.276 59.018 -0.025 0.000 1.738 532 C CB -0.492 27.210 27.740 -0.063 0.000 1.987 532 C HN 0.338 nan 8.230 nan 0.000 0.492 533 V N 1.494 121.368 119.914 -0.066 0.000 2.270 533 V HA -0.173 3.945 4.120 -0.003 0.000 0.245 533 V C 2.749 178.867 176.094 0.040 0.000 1.043 533 V CA 2.282 64.577 62.300 -0.008 0.000 1.014 533 V CB -1.377 30.455 31.823 0.016 0.000 0.645 533 V HN 0.567 nan 8.190 nan 0.000 0.447 534 A N 0.550 123.388 122.820 0.030 0.000 1.877 534 A HA -0.265 4.053 4.320 -0.003 0.000 0.216 534 A C 2.231 179.848 177.584 0.054 0.000 1.186 534 A CA 2.419 54.489 52.037 0.055 0.000 0.620 534 A CB -0.539 18.484 19.000 0.039 0.000 0.822 534 A HN 0.511 nan 8.150 nan 0.000 0.443 535 K N 0.122 120.541 120.400 0.031 0.000 2.097 535 K HA -0.017 4.301 4.320 -0.003 0.000 0.205 535 K C 1.859 178.480 176.600 0.036 0.000 1.050 535 K CA 1.933 58.236 56.287 0.027 0.000 0.938 535 K CB -1.065 31.435 32.500 -0.000 0.000 0.718 535 K HN 0.269 nan 8.250 nan 0.000 0.442 536 G N -0.034 108.781 108.800 0.025 0.000 2.422 536 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 536 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 536 G C 1.645 176.542 174.900 -0.006 0.000 1.146 536 G CA 0.956 46.072 45.100 0.027 0.000 0.769 536 G HN 0.468 nan 8.290 nan 0.000 0.547 537 A N 0.284 123.111 122.820 0.012 0.000 1.930 537 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 537 A C 2.322 179.977 177.584 0.119 0.000 1.175 537 A CA 1.548 53.617 52.037 0.053 0.000 0.627 537 A CB -0.384 18.734 19.000 0.197 0.000 0.815 537 A HN 0.417 nan 8.150 nan 0.000 0.443 538 L N 0.160 121.433 121.223 0.084 0.000 2.017 538 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 538 L C 1.402 178.282 176.870 0.017 0.000 1.073 538 L CA 2.581 57.462 54.840 0.068 0.000 0.745 538 L CB -0.628 41.471 42.059 0.066 0.000 0.894 538 L HN 0.312 nan 8.230 nan 0.000 0.432 539 D N -0.706 119.709 120.400 0.026 0.000 2.269 539 D HA -0.069 4.569 4.640 -0.003 0.000 0.208 539 D C 1.043 177.242 176.300 -0.169 0.000 0.963 539 D CA 0.642 54.669 54.000 0.044 0.000 0.864 539 D CB -0.187 40.735 40.800 0.204 0.000 0.936 539 D HN 0.204 nan 8.370 nan 0.000 0.505 540 R N 1.452 121.757 120.500 -0.325 0.000 2.429 540 R HA 0.099 4.437 4.340 -0.003 0.000 0.302 540 R C -0.312 175.489 176.300 -0.831 0.000 1.268 540 R CA -0.028 55.534 56.100 -0.897 0.000 1.090 540 R CB -0.258 29.714 30.300 -0.546 0.000 1.102 540 R HN -0.059 nan 8.270 nan 0.000 0.522 541 T N 1.578 115.410 114.554 -1.204 0.000 3.945 541 T HA 0.177 4.526 4.350 -0.003 0.000 0.306 541 T C -0.152 174.026 174.700 -0.870 0.000 1.475 541 T CA -0.495 60.958 62.100 -1.079 0.000 1.177 541 T CB -0.373 67.735 68.868 -1.267 0.000 1.272 541 T HN 0.761 nan 8.240 nan 0.000 0.930 542 E N -0.291 119.590 120.200 -0.532 0.000 2.432 542 E HA 0.529 4.878 4.350 -0.003 0.000 0.279 542 E C -1.694 174.816 176.600 -0.151 0.000 1.099 542 E CA -1.184 55.070 56.400 -0.244 0.000 0.859 542 E CB 0.616 30.129 29.700 -0.312 0.000 1.402 542 E HN 0.054 nan 8.360 nan 0.000 0.451 543 S N 0.154 115.810 115.700 -0.073 0.000 2.596 543 S HA 0.573 5.042 4.470 -0.003 0.000 0.318 543 S C -0.990 173.587 174.600 -0.039 0.000 1.097 543 S CA -0.670 57.484 58.200 -0.078 0.000 1.080 543 S CB 0.903 64.092 63.200 -0.018 0.000 0.991 543 S HN 0.443 nan 8.310 nan 0.000 0.471 544 R N 1.948 122.418 120.500 -0.050 0.000 2.533 544 R HA 0.568 4.906 4.340 -0.003 0.000 0.288 544 R C 0.783 177.132 176.300 0.081 0.000 1.039 544 R CA 0.305 56.352 56.100 -0.088 0.000 0.909 544 R CB 1.059 31.109 30.300 -0.418 0.000 1.195 544 R HN 0.858 nan 8.270 nan 0.000 0.438 545 G N 2.385 111.292 108.800 0.177 0.000 2.651 545 G HA2 -0.462 3.496 3.960 -0.003 0.000 0.315 545 G HA3 -0.462 3.496 3.960 -0.003 0.000 0.315 545 G C 0.749 175.817 174.900 0.280 0.000 1.258 545 G CA 0.646 45.931 45.100 0.308 0.000 1.002 545 G HN 0.835 nan 8.290 nan 0.000 0.551 546 A N -0.530 122.478 122.820 0.312 0.000 2.167 546 A HA 0.195 4.513 4.320 -0.003 0.000 0.214 546 A C 1.244 178.989 177.584 0.269 0.000 1.151 546 A CA 1.554 53.737 52.037 0.242 0.000 0.735 546 A CB -0.364 18.781 19.000 0.242 0.000 0.802 546 A HN 0.966 nan 8.150 nan 0.000 0.467 547 H N 1.697 120.913 119.070 0.244 0.000 2.846 547 H HA 0.199 4.753 4.556 -0.003 0.000 0.278 547 H C -1.133 174.248 175.328 0.089 0.000 1.117 547 H CA -0.401 55.759 56.048 0.186 0.000 1.406 547 H CB 0.047 29.958 29.762 0.249 0.000 1.445 547 H HN 0.248 nan 8.280 nan 0.000 0.469 548 N N 5.435 124.015 118.700 -0.200 0.000 2.446 548 N HA 0.184 4.923 4.740 -0.003 0.000 0.265 548 N C -0.526 174.870 175.510 -0.190 0.000 0.975 548 N CA -0.650 52.302 53.050 -0.162 0.000 0.928 548 N CB 1.520 39.998 38.487 -0.016 0.000 1.160 548 N HN 0.504 nan 8.380 nan 0.000 0.495 549 R N 1.782 122.158 120.500 -0.205 0.000 2.229 549 R HA 0.176 4.514 4.340 -0.003 0.000 0.332 549 R C 0.909 177.232 176.300 0.039 0.000 0.989 549 R CA -0.300 55.756 56.100 -0.073 0.000 0.842 549 R CB 1.002 31.268 30.300 -0.057 0.000 1.119 549 R HN 0.626 nan 8.270 nan 0.000 0.456 550 E N 0.948 121.180 120.200 0.052 0.000 2.204 550 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 550 E C 0.459 177.045 176.600 -0.024 0.000 0.990 550 E CA 1.398 57.798 56.400 0.000 0.000 0.821 550 E CB 0.338 30.006 29.700 -0.054 0.000 0.750 550 E HN 0.547 nan 8.360 nan 0.000 0.477 551 D N -0.867 119.537 120.400 0.006 0.000 2.349 551 D HA -0.111 4.527 4.640 -0.003 0.000 0.215 551 D C -0.144 175.928 176.300 -0.379 0.000 1.016 551 D CA 0.345 54.265 54.000 -0.134 0.000 0.870 551 D CB -0.068 40.691 40.800 -0.068 0.000 0.917 551 D HN 0.211 nan 8.370 nan 0.000 0.524 552 Y N 0.056 120.336 120.300 -0.034 0.000 2.516 552 Y HA 0.255 4.803 4.550 -0.003 0.000 0.329 552 Y C -1.945 173.928 175.900 -0.045 0.000 1.095 552 Y CA -1.710 56.368 58.100 -0.037 0.000 1.213 552 Y CB 1.744 40.168 38.460 -0.059 0.000 1.109 552 Y HN -0.150 nan 8.280 nan 0.000 0.630 553 P HA -0.105 nan 4.420 nan 0.000 0.230 553 P C -0.224 177.111 177.300 0.059 0.000 1.158 553 P CA 0.935 64.062 63.100 0.046 0.000 0.769 553 P CB 0.582 32.294 31.700 0.020 0.000 0.807 554 K N 0.413 120.857 120.400 0.074 0.000 2.123 554 K HA 0.359 4.677 4.320 -0.003 0.000 0.259 554 K C 0.367 177.024 176.600 0.095 0.000 0.960 554 K CA -0.914 55.424 56.287 0.085 0.000 0.872 554 K CB 1.695 34.241 32.500 0.075 0.000 1.079 554 K HN -0.154 nan 8.250 nan 0.000 0.440 555 R N 1.877 122.449 120.500 0.121 0.000 2.347 555 R HA -0.003 4.335 4.340 -0.003 0.000 0.304 555 R C -0.776 175.611 176.300 0.146 0.000 1.072 555 R CA -0.088 56.077 56.100 0.109 0.000 0.980 555 R CB 0.487 30.861 30.300 0.123 0.000 0.986 555 R HN 0.548 nan 8.270 nan 0.000 0.448 556 D N 3.570 124.059 120.400 0.148 0.000 2.485 556 D HA 0.070 4.709 4.640 -0.003 0.000 0.229 556 D C -0.420 175.982 176.300 0.170 0.000 1.101 556 D CA -0.356 53.762 54.000 0.197 0.000 0.906 556 D CB 0.987 41.987 40.800 0.335 0.000 1.019 556 D HN 0.508 nan 8.370 nan 0.000 0.516 557 D N 2.854 123.322 120.400 0.112 0.000 2.363 557 D HA 0.008 4.646 4.640 -0.003 0.000 0.220 557 D C 1.880 178.199 176.300 0.030 0.000 0.994 557 D CA 0.264 54.298 54.000 0.056 0.000 0.890 557 D CB 0.830 41.632 40.800 0.003 0.000 0.906 557 D HN 0.553 nan 8.370 nan 0.000 0.530 558 I N 0.523 121.114 120.570 0.035 0.000 2.296 558 I HA -0.118 4.050 4.170 -0.003 0.000 0.242 558 I C 1.587 177.654 176.117 -0.083 0.000 1.087 558 I CA 0.667 61.959 61.300 -0.013 0.000 1.393 558 I CB 0.058 38.058 38.000 -0.001 0.000 1.093 558 I HN -0.107 nan 8.210 nan 0.000 0.421 559 N N -1.091 117.537 118.700 -0.119 0.000 2.254 559 N HA 0.011 4.749 4.740 -0.003 0.000 0.190 559 N C 0.314 175.364 175.510 -0.768 0.000 1.107 559 N CA 0.485 53.284 53.050 -0.418 0.000 0.869 559 N CB 0.544 38.756 38.487 -0.457 0.000 0.983 559 N HN 0.372 nan 8.380 nan 0.000 0.487 560 W N 0.503 121.758 121.300 -0.075 0.000 2.407 560 W HA 0.362 5.020 4.660 -0.003 0.000 0.370 560 W C 0.003 176.501 176.519 -0.035 0.000 0.928 560 W CA -0.502 56.792 57.345 -0.085 0.000 2.005 560 W CB 0.126 29.523 29.460 -0.103 0.000 1.171 560 W HN -0.165 nan 8.180 nan 0.000 0.572 561 L N 4.064 125.348 121.223 0.102 0.000 2.391 561 L HA 0.282 4.620 4.340 -0.003 0.000 0.249 561 L C 0.318 177.263 176.870 0.126 0.000 1.308 561 L CA 0.539 55.446 54.840 0.111 0.000 1.209 561 L CB -1.514 40.580 42.059 0.058 0.000 1.401 561 L HN 0.223 nan 8.230 nan 0.000 0.416 562 N N 1.281 120.103 118.700 0.204 0.000 3.344 562 N HA 0.481 5.220 4.740 -0.003 0.000 0.296 562 N C -1.284 174.437 175.510 0.351 0.000 1.571 562 N CA -1.219 51.973 53.050 0.235 0.000 0.844 562 N CB 1.371 39.979 38.487 0.202 0.000 1.718 562 N HN 0.169 nan 8.380 nan 0.000 0.589 563 R N 0.407 121.109 120.500 0.338 0.000 2.561 563 R HA 0.327 4.665 4.340 -0.003 0.000 0.297 563 R C -1.287 175.189 176.300 0.293 0.000 0.969 563 R CA -0.297 55.996 56.100 0.321 0.000 0.879 563 R CB 1.918 32.333 30.300 0.192 0.000 1.178 563 R HN 0.605 nan 8.270 nan 0.000 0.445 564 T N 5.556 120.272 114.554 0.271 0.000 2.814 564 T HA 0.251 4.599 4.350 -0.003 0.000 0.297 564 T C -0.052 174.595 174.700 -0.088 0.000 0.956 564 T CA -0.043 62.074 62.100 0.028 0.000 1.123 564 T CB 0.269 69.201 68.868 0.107 0.000 0.902 564 T HN 0.322 nan 8.240 nan 0.000 0.528 565 L N 3.156 124.246 121.223 -0.221 0.000 2.298 565 L HA 0.651 4.989 4.340 -0.003 0.000 0.284 565 L C 0.292 177.064 176.870 -0.165 0.000 1.013 565 L CA -0.979 53.776 54.840 -0.143 0.000 0.824 565 L CB 1.183 43.176 42.059 -0.109 0.000 1.221 565 L HN 0.651 nan 8.230 nan 0.000 0.418 566 A N 2.850 125.605 122.820 -0.107 0.000 2.324 566 A HA 0.872 5.190 4.320 -0.003 0.000 0.330 566 A C -0.127 177.432 177.584 -0.042 0.000 1.165 566 A CA -0.352 51.634 52.037 -0.084 0.000 0.813 566 A CB 1.357 20.322 19.000 -0.059 0.000 1.197 566 A HN 0.701 nan 8.150 nan 0.000 0.484 567 S N 0.649 116.332 115.700 -0.027 0.000 2.638 567 S HA 0.733 5.201 4.470 -0.003 0.000 0.274 567 S C -1.168 173.484 174.600 0.087 0.000 1.157 567 S CA -0.492 57.721 58.200 0.022 0.000 0.826 567 S CB 1.453 64.642 63.200 -0.019 0.000 1.139 567 S HN 1.048 nan 8.310 nan 0.000 0.474 568 W N 2.770 124.020 121.300 -0.083 0.000 1.485 568 W HA 0.333 4.992 4.660 -0.003 0.000 0.305 568 W C -2.545 173.942 176.519 -0.054 0.000 0.879 568 W CA -1.829 55.470 57.345 -0.076 0.000 1.822 568 W CB 1.290 30.696 29.460 -0.091 0.000 1.990 568 W HN 0.677 nan 8.180 nan 0.000 0.441 569 P HA -0.177 nan 4.420 nan 0.000 0.216 569 P C 0.472 177.828 177.300 0.093 0.000 1.153 569 P CA 1.448 64.587 63.100 0.065 0.000 0.858 569 P CB 0.272 31.975 31.700 0.005 0.000 0.789 570 N N 0.315 119.053 118.700 0.064 0.000 2.426 570 N HA 0.114 4.852 4.740 -0.003 0.000 0.257 570 N C -1.659 173.976 175.510 0.209 0.000 1.002 570 N CA -2.320 50.780 53.050 0.083 0.000 0.942 570 N CB 1.353 39.847 38.487 0.011 0.000 1.112 570 N HN -0.041 nan 8.380 nan 0.000 0.499 571 P HA -0.050 nan 4.420 nan 0.000 0.234 571 P C 0.163 177.615 177.300 0.254 0.000 1.167 571 P CA 1.045 64.293 63.100 0.246 0.000 0.763 571 P CB 0.561 32.330 31.700 0.116 0.000 0.835 572 E N 0.061 120.372 120.200 0.184 0.000 2.216 572 E HA -0.033 4.316 4.350 -0.003 0.000 0.192 572 E C 1.135 177.831 176.600 0.160 0.000 0.973 572 E CA -0.097 56.394 56.400 0.151 0.000 0.851 572 E CB -0.088 29.660 29.700 0.080 0.000 0.804 572 E HN 0.503 nan 8.360 nan 0.000 0.477 573 Q N 1.272 121.124 119.800 0.087 0.000 2.386 573 Q HA 0.018 4.356 4.340 -0.003 0.000 0.282 573 Q C 0.431 176.449 176.000 0.030 0.000 1.050 573 Q CA 0.930 56.694 55.803 -0.066 0.000 0.918 573 Q CB 0.439 28.983 28.738 -0.324 0.000 1.266 573 Q HN -0.036 nan 8.270 nan 0.000 0.423 574 T N 0.127 114.669 114.554 -0.019 0.000 3.054 574 T HA 0.371 4.719 4.350 -0.003 0.000 0.255 574 T C 0.370 175.009 174.700 -0.103 0.000 1.035 574 T CA -0.306 61.871 62.100 0.128 0.000 0.941 574 T CB 0.174 69.165 68.868 0.205 0.000 1.026 574 T HN 0.449 nan 8.240 nan 0.000 0.533 575 L N 1.848 122.794 121.223 -0.462 0.000 2.371 575 L HA 0.592 4.931 4.340 -0.003 0.000 0.262 575 L C -2.612 173.660 176.870 -0.997 0.000 1.006 575 L CA -2.867 51.669 54.840 -0.508 0.000 0.818 575 L CB 2.835 44.740 42.059 -0.256 0.000 1.354 575 L HN -0.140 nan 8.230 nan 0.000 0.415 576 P HA 0.136 nan 4.420 nan 0.000 0.277 576 P C -0.832 176.235 177.300 -0.387 0.000 1.240 576 P CA -0.287 62.434 63.100 -0.630 0.000 0.798 576 P CB 1.024 32.633 31.700 -0.152 0.000 0.979 577 T N 2.848 117.214 114.554 -0.314 0.000 2.771 577 T HA 0.417 4.765 4.350 -0.003 0.000 0.291 577 T C 0.102 174.709 174.700 -0.154 0.000 0.954 577 T CA -0.226 61.751 62.100 -0.205 0.000 1.045 577 T CB -0.047 68.716 68.868 -0.175 0.000 0.917 577 T HN 0.191 nan 8.240 nan 0.000 0.484 578 L N 3.699 124.838 121.223 -0.139 0.000 2.341 578 L HA 0.599 4.937 4.340 -0.003 0.000 0.278 578 L C 0.300 177.021 176.870 -0.248 0.000 1.005 578 L CA -0.740 53.980 54.840 -0.201 0.000 0.818 578 L CB 1.754 43.714 42.059 -0.166 0.000 1.259 578 L HN 0.607 nan 8.230 nan 0.000 0.418 579 E N 1.666 121.637 120.200 -0.381 0.000 2.393 579 E HA 0.589 4.937 4.350 -0.003 0.000 0.265 579 E C -1.824 174.425 176.600 -0.586 0.000 0.941 579 E CA -0.822 55.403 56.400 -0.291 0.000 0.801 579 E CB 2.705 32.333 29.700 -0.121 0.000 1.313 579 E HN 0.291 nan 8.360 nan 0.000 0.435 580 Y N 0.242 120.556 120.300 0.023 0.000 2.442 580 Y HA 0.251 4.799 4.550 -0.003 0.000 0.344 580 Y C -0.458 175.457 175.900 0.025 0.000 0.976 580 Y CA -0.814 57.310 58.100 0.039 0.000 1.040 580 Y CB 1.990 40.463 38.460 0.021 0.000 1.228 580 Y HN 0.402 nan 8.280 nan 0.000 0.451 581 E N 2.386 122.690 120.200 0.173 0.000 2.109 581 E HA 0.697 5.046 4.350 -0.003 0.000 0.278 581 E C -0.980 175.700 176.600 0.133 0.000 0.954 581 E CA -0.737 55.732 56.400 0.116 0.000 0.779 581 E CB 0.857 30.608 29.700 0.086 0.000 1.093 581 E HN 0.777 nan 8.360 nan 0.000 0.401 582 A N 5.286 128.162 122.820 0.093 0.000 2.401 582 A HA 0.324 4.642 4.320 -0.003 0.000 0.259 582 A C -0.203 177.427 177.584 0.076 0.000 1.103 582 A CA -0.448 51.633 52.037 0.073 0.000 0.789 582 A CB 0.333 19.352 19.000 0.032 0.000 1.035 582 A HN 0.753 nan 8.150 nan 0.000 0.491 583 L N 2.565 123.840 121.223 0.086 0.000 2.278 583 L HA 0.185 4.523 4.340 -0.003 0.000 0.287 583 L C 0.093 177.002 176.870 0.066 0.000 1.072 583 L CA -0.549 54.345 54.840 0.089 0.000 0.819 583 L CB 0.794 42.925 42.059 0.121 0.000 1.176 583 L HN 0.668 nan 8.230 nan 0.000 0.435 584 D N 3.016 123.451 120.400 0.058 0.000 2.344 584 D HA 0.049 4.687 4.640 -0.003 0.000 0.253 584 D C 1.008 177.339 176.300 0.052 0.000 1.255 584 D CA -0.112 53.915 54.000 0.045 0.000 0.894 584 D CB 1.741 42.564 40.800 0.038 0.000 1.067 584 D HN 0.244 nan 8.370 nan 0.000 0.492 585 V N 4.540 124.480 119.914 0.043 0.000 2.469 585 V HA -0.259 3.860 4.120 -0.003 0.000 0.251 585 V C 1.946 178.068 176.094 0.047 0.000 1.064 585 V CA 1.565 63.891 62.300 0.045 0.000 1.066 585 V CB -0.620 31.213 31.823 0.017 0.000 0.667 585 V HN 0.621 nan 8.190 nan 0.000 0.461 586 N N -0.132 118.590 118.700 0.037 0.000 2.443 586 N HA -0.136 4.603 4.740 -0.003 0.000 0.184 586 N C 1.260 176.796 175.510 0.043 0.000 1.037 586 N CA 0.766 53.837 53.050 0.035 0.000 0.896 586 N CB -0.008 38.495 38.487 0.025 0.000 0.959 586 N HN 0.615 nan 8.380 nan 0.000 0.442 587 E N 0.035 120.266 120.200 0.051 0.000 2.499 587 E HA 0.165 4.514 4.350 -0.003 0.000 0.199 587 E C -0.327 176.320 176.600 0.078 0.000 1.016 587 E CA -0.094 56.338 56.400 0.053 0.000 0.933 587 E CB 0.456 30.180 29.700 0.041 0.000 1.050 587 E HN 0.319 nan 8.360 nan 0.000 0.462 588 M N 0.783 120.442 119.600 0.099 0.000 2.264 588 M HA 0.156 4.634 4.480 -0.003 0.000 0.352 588 M C 1.070 177.465 176.300 0.158 0.000 1.173 588 M CA 0.003 55.390 55.300 0.146 0.000 1.075 588 M CB 1.748 34.452 32.600 0.173 0.000 1.621 588 M HN -0.042 nan 8.290 nan 0.000 0.457 589 E N 2.879 123.208 120.200 0.216 0.000 2.170 589 E HA 0.077 4.425 4.350 -0.003 0.000 0.191 589 E C -0.224 176.523 176.600 0.245 0.000 0.981 589 E CA 0.731 57.264 56.400 0.222 0.000 0.830 589 E CB 0.492 30.358 29.700 0.276 0.000 0.775 589 E HN 0.589 nan 8.360 nan 0.000 0.470 590 I N 1.566 122.303 120.570 0.278 0.000 2.411 590 I HA 0.294 4.462 4.170 -0.003 0.000 0.284 590 I C -0.201 176.137 176.117 0.369 0.000 1.012 590 I CA -0.848 60.626 61.300 0.289 0.000 1.119 590 I CB 1.627 39.773 38.000 0.244 0.000 1.261 590 I HN -0.007 nan 8.210 nan 0.000 0.448 591 A N 8.104 131.041 122.820 0.195 0.000 2.425 591 A HA 0.468 4.786 4.320 -0.003 0.000 0.242 591 A C -2.402 175.017 177.584 -0.275 0.000 1.077 591 A CA -0.977 51.075 52.037 0.026 0.000 0.781 591 A CB -0.406 18.579 19.000 -0.026 0.000 1.020 591 A HN 0.405 nan 8.150 nan 0.000 0.494 592 P HA 0.328 nan 4.420 nan 0.000 0.265 592 P C 0.595 177.108 177.300 -1.313 0.000 1.187 592 P CA 1.099 63.190 63.100 -1.681 0.000 0.766 592 P CB 0.874 32.032 31.700 -0.904 0.000 0.820 593 G N 1.307 108.967 108.800 -1.900 0.000 2.694 593 G HA2 0.240 4.198 3.960 -0.003 0.000 0.246 593 G HA3 0.240 4.198 3.960 -0.003 0.000 0.246 593 G C -1.792 172.626 174.900 -0.802 0.000 1.205 593 G CA -0.256 44.281 45.100 -0.939 0.000 0.891 593 G HN 0.325 nan 8.290 nan 0.000 0.515 594 Y N 2.423 122.585 120.300 -0.230 0.000 2.335 594 Y HA 0.420 4.968 4.550 -0.003 0.000 0.331 594 Y C 2.184 178.190 175.900 0.175 0.000 1.094 594 Y CA -0.377 57.730 58.100 0.012 0.000 1.253 594 Y CB 1.164 39.700 38.460 0.128 0.000 1.203 594 Y HN 0.557 nan 8.280 nan 0.000 0.508 595 R N 3.054 123.318 120.500 -0.393 0.000 2.236 595 R HA 0.221 4.559 4.340 -0.003 0.000 0.208 595 R C 1.245 177.159 176.300 -0.644 0.000 1.036 595 R CA 0.924 56.783 56.100 -0.402 0.000 1.001 595 R CB -0.088 29.874 30.300 -0.562 0.000 0.896 595 R HN 0.979 nan 8.270 nan 0.000 0.464 596 G N 0.697 108.740 108.800 -1.261 0.000 2.349 596 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.213 596 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.213 596 G C -0.059 174.649 174.900 -0.320 0.000 1.044 596 G CA 0.133 44.865 45.100 -0.613 0.000 0.633 596 G HN 0.532 nan 8.290 nan 0.000 0.506 597 Y N 0.190 120.310 120.300 -0.301 0.000 2.352 597 Y HA 0.682 5.231 4.550 -0.003 0.000 0.339 597 Y C 0.678 176.570 175.900 -0.014 0.000 0.992 597 Y CA -0.834 57.214 58.100 -0.087 0.000 1.100 597 Y CB 1.716 40.129 38.460 -0.077 0.000 1.192 597 Y HN 1.777 nan 8.280 nan 0.000 0.458 598 G N 0.883 109.803 108.800 0.200 0.000 2.498 598 G HA2 0.338 4.296 3.960 -0.003 0.000 0.651 598 G HA3 0.338 4.296 3.960 -0.003 0.000 0.651 598 G C -0.726 174.319 174.900 0.242 0.000 1.284 598 G CA -0.643 44.569 45.100 0.187 0.000 0.950 598 G HN 1.462 nan 8.290 nan 0.000 0.511 599 A N -0.045 122.891 122.820 0.192 0.000 2.483 599 A HA 0.575 4.893 4.320 -0.003 0.000 0.238 599 A C 0.819 178.531 177.584 0.215 0.000 1.070 599 A CA 0.944 53.078 52.037 0.161 0.000 0.770 599 A CB 0.157 19.219 19.000 0.104 0.000 1.008 599 A HN 0.785 nan 8.150 nan 0.000 0.497 600 K N 0.513 120.950 120.400 0.062 0.000 2.098 600 K HA 0.476 4.794 4.320 -0.003 0.000 0.257 600 K C 1.091 177.647 176.600 -0.075 0.000 0.999 600 K CA 0.332 56.557 56.287 -0.103 0.000 0.924 600 K CB 0.695 32.985 32.500 -0.350 0.000 1.028 600 K HN 1.366 nan 8.250 nan 0.000 0.466 601 G N 1.276 109.988 108.800 -0.147 0.000 2.233 601 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.270 601 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.270 601 G C 0.258 175.016 174.900 -0.237 0.000 1.011 601 G CA 0.818 45.724 45.100 -0.322 0.000 0.762 601 G HN 0.888 nan 8.290 nan 0.000 0.511 602 N N -0.327 118.354 118.700 -0.031 0.000 2.410 602 N HA 0.344 5.082 4.740 -0.003 0.000 0.231 602 N C -0.097 175.491 175.510 0.130 0.000 1.172 602 N CA -0.270 52.810 53.050 0.051 0.000 0.849 602 N CB 0.009 38.566 38.487 0.118 0.000 1.116 602 N HN 0.678 nan 8.380 nan 0.000 0.485 603 Y N -1.964 118.349 120.300 0.022 0.000 2.470 603 Y HA 0.465 5.013 4.550 -0.003 0.000 0.341 603 Y C -0.923 174.976 175.900 -0.002 0.000 1.021 603 Y CA -1.341 56.765 58.100 0.011 0.000 1.025 603 Y CB 0.402 38.862 38.460 -0.001 0.000 1.266 603 Y HN -0.179 nan 8.280 nan 0.000 0.448 604 I N 4.131 124.788 120.570 0.145 0.000 2.389 604 I HA 0.057 4.225 4.170 -0.003 0.000 0.295 604 I C 0.546 176.747 176.117 0.140 0.000 1.117 604 I CA 0.130 61.476 61.300 0.076 0.000 1.317 604 I CB 0.320 38.369 38.000 0.082 0.000 1.431 604 I HN 0.747 nan 8.210 nan 0.000 0.521 605 E N 6.566 126.826 120.200 0.099 0.000 2.442 605 E HA -0.072 4.276 4.350 -0.003 0.000 0.262 605 E C -0.247 176.387 176.600 0.056 0.000 1.004 605 E CA -0.089 56.391 56.400 0.134 0.000 0.928 605 E CB 0.643 30.383 29.700 0.068 0.000 0.937 605 E HN 0.495 nan 8.360 nan 0.000 0.446 606 N N 5.026 123.745 118.700 0.032 0.000 2.408 606 N HA 0.167 4.905 4.740 -0.003 0.000 0.280 606 N C -1.898 173.607 175.510 -0.007 0.000 1.002 606 N CA -2.033 51.018 53.050 0.003 0.000 0.907 606 N CB 1.567 40.046 38.487 -0.013 0.000 1.161 606 N HN 0.304 nan 8.380 nan 0.000 0.488 607 P HA -0.165 nan 4.420 nan 0.000 0.216 607 P C 1.465 178.758 177.300 -0.012 0.000 1.153 607 P CA 1.018 64.112 63.100 -0.009 0.000 0.858 607 P CB 0.458 32.153 31.700 -0.009 0.000 0.789 608 L N -0.112 121.103 121.223 -0.014 0.000 2.187 608 L HA -0.118 4.220 4.340 -0.003 0.000 0.213 608 L C 2.694 179.553 176.870 -0.018 0.000 1.100 608 L CA 1.712 56.544 54.840 -0.012 0.000 0.765 608 L CB -1.609 40.443 42.059 -0.011 0.000 0.904 608 L HN -0.046 nan 8.230 nan 0.000 0.437 609 S N -1.077 114.603 115.700 -0.032 0.000 2.368 609 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 609 S C 2.087 176.664 174.600 -0.037 0.000 1.029 609 S CA 1.192 59.359 58.200 -0.056 0.000 0.988 609 S CB -0.267 62.872 63.200 -0.101 0.000 0.838 609 S HN 0.234 nan 8.310 nan 0.000 0.462 610 V N 2.305 122.205 119.914 -0.022 0.000 2.295 610 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 610 V C 2.435 178.526 176.094 -0.005 0.000 1.049 610 V CA 1.730 64.023 62.300 -0.011 0.000 1.024 610 V CB -0.600 31.219 31.823 -0.006 0.000 0.648 610 V HN 0.434 nan 8.190 nan 0.000 0.447 611 K N 0.419 120.816 120.400 -0.004 0.000 2.009 611 K HA -0.287 4.031 4.320 -0.003 0.000 0.210 611 K C 2.410 179.013 176.600 0.006 0.000 1.049 611 K CA 2.110 58.398 56.287 0.001 0.000 0.929 611 K CB -0.184 32.317 32.500 0.001 0.000 0.714 611 K HN 0.242 nan 8.250 nan 0.000 0.440 612 R N 1.296 121.799 120.500 0.005 0.000 2.091 612 R HA -0.181 4.157 4.340 -0.003 0.000 0.238 612 R C 2.311 178.624 176.300 0.020 0.000 1.136 612 R CA 2.078 58.187 56.100 0.015 0.000 0.959 612 R CB -0.809 29.501 30.300 0.016 0.000 0.856 612 R HN 0.282 nan 8.270 nan 0.000 0.437 613 Q N 0.811 120.618 119.800 0.011 0.000 2.077 613 Q HA -0.186 4.152 4.340 -0.003 0.000 0.206 613 Q C 1.707 177.721 176.000 0.023 0.000 0.989 613 Q CA 2.498 58.312 55.803 0.018 0.000 0.853 613 Q CB -0.200 28.541 28.738 0.005 0.000 0.907 613 Q HN 0.626 nan 8.270 nan 0.000 0.418 614 E N 0.016 120.226 120.200 0.016 0.000 2.058 614 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 614 E C 2.000 178.612 176.600 0.020 0.000 0.997 614 E CA 1.201 57.611 56.400 0.016 0.000 0.801 614 E CB -0.238 29.469 29.700 0.011 0.000 0.746 614 E HN 0.544 nan 8.360 nan 0.000 0.450 615 E N 0.725 120.937 120.200 0.020 0.000 2.160 615 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 615 E C 2.020 178.637 176.600 0.028 0.000 0.991 615 E CA 0.877 57.290 56.400 0.022 0.000 0.810 615 E CB 0.005 29.718 29.700 0.021 0.000 0.742 615 E HN 0.259 nan 8.360 nan 0.000 0.466 616 I N 1.130 121.721 120.570 0.035 0.000 2.193 616 I HA -0.237 3.931 4.170 -0.003 0.000 0.240 616 I C 1.973 178.114 176.117 0.040 0.000 1.084 616 I CA 0.974 62.300 61.300 0.044 0.000 1.365 616 I CB -0.308 37.728 38.000 0.059 0.000 1.064 616 I HN 0.067 nan 8.210 nan 0.000 0.410 617 D N 1.139 121.561 120.400 0.036 0.000 2.158 617 D HA -0.244 4.395 4.640 -0.003 0.000 0.197 617 D C 2.020 178.336 176.300 0.027 0.000 0.995 617 D CA 1.360 55.379 54.000 0.032 0.000 0.846 617 D CB -0.202 40.615 40.800 0.028 0.000 0.941 617 D HN 0.338 nan 8.370 nan 0.000 0.456 618 K N 0.779 121.194 120.400 0.024 0.000 1.985 618 K HA -0.111 4.208 4.320 -0.003 0.000 0.210 618 K C 2.385 178.997 176.600 0.020 0.000 1.047 618 K CA 0.809 57.107 56.287 0.020 0.000 0.932 618 K CB -0.161 32.349 32.500 0.017 0.000 0.716 618 K HN 0.045 nan 8.250 nan 0.000 0.439 619 I N 1.265 121.848 120.570 0.023 0.000 2.208 619 I HA -0.334 3.834 4.170 -0.003 0.000 0.245 619 I C 2.556 178.687 176.117 0.023 0.000 1.097 619 I CA 1.466 62.779 61.300 0.023 0.000 1.363 619 I CB -0.341 37.675 38.000 0.026 0.000 1.051 619 I HN 0.365 nan 8.210 nan 0.000 0.413 620 Q N 0.244 120.060 119.800 0.027 0.000 2.050 620 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 620 Q C 2.465 178.478 176.000 0.021 0.000 0.980 620 Q CA 1.946 57.765 55.803 0.026 0.000 0.840 620 Q CB -0.178 28.580 28.738 0.033 0.000 0.898 620 Q HN 0.441 nan 8.270 nan 0.000 0.424 621 S N 1.161 116.873 115.700 0.020 0.000 2.351 621 S HA -0.216 4.252 4.470 -0.003 0.000 0.220 621 S C 1.797 176.406 174.600 0.014 0.000 1.035 621 S CA 1.519 59.729 58.200 0.017 0.000 1.031 621 S CB -0.335 62.875 63.200 0.016 0.000 0.928 621 S HN 0.363 nan 8.310 nan 0.000 0.433 622 E N 0.977 121.185 120.200 0.014 0.000 2.033 622 E HA -0.169 4.180 4.350 -0.003 0.000 0.199 622 E C 2.175 178.782 176.600 0.012 0.000 1.011 622 E CA 1.326 57.733 56.400 0.012 0.000 0.815 622 E CB -0.431 29.276 29.700 0.012 0.000 0.755 622 E HN 0.392 nan 8.360 nan 0.000 0.451 623 L N 0.650 121.881 121.223 0.014 0.000 2.046 623 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 623 L C 2.671 179.548 176.870 0.012 0.000 1.077 623 L CA 1.313 56.161 54.840 0.013 0.000 0.747 623 L CB -0.414 41.654 42.059 0.015 0.000 0.896 623 L HN 0.185 nan 8.230 nan 0.000 0.432 624 E N 0.256 120.463 120.200 0.012 0.000 2.204 624 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 624 E C 2.147 178.752 176.600 0.009 0.000 0.989 624 E CA 0.935 57.340 56.400 0.010 0.000 0.824 624 E CB 0.097 29.803 29.700 0.011 0.000 0.756 624 E HN 0.470 nan 8.360 nan 0.000 0.477 625 A N 0.792 123.618 122.820 0.009 0.000 1.930 625 A HA 0.106 4.424 4.320 -0.003 0.000 0.215 625 A C 2.172 179.761 177.584 0.007 0.000 1.176 625 A CA 1.080 53.122 52.037 0.008 0.000 0.632 625 A CB -0.263 18.742 19.000 0.008 0.000 0.819 625 A HN 0.310 nan 8.150 nan 0.000 0.445 626 A N -0.911 121.914 122.820 0.008 0.000 2.261 626 A HA 0.421 4.739 4.320 -0.003 0.000 0.208 626 A C 1.506 179.095 177.584 0.008 0.000 1.223 626 A CA 0.886 52.927 52.037 0.008 0.000 0.833 626 A CB -1.372 17.633 19.000 0.008 0.000 0.830 626 A HN 1.851 nan 8.150 nan 0.000 0.483 627 G N -0.349 108.455 108.800 0.007 0.000 2.314 627 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.292 627 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.292 627 G C -0.005 174.901 174.900 0.009 0.000 1.059 627 G CA 0.627 45.731 45.100 0.007 0.000 0.982 627 G HN 0.614 nan 8.290 nan 0.000 0.505 628 K N 0.571 120.977 120.400 0.010 0.000 2.130 628 K HA 0.527 4.845 4.320 -0.003 0.000 0.268 628 K C 0.628 177.235 176.600 0.011 0.000 0.983 628 K CA -0.494 55.801 56.287 0.014 0.000 0.893 628 K CB 0.777 33.286 32.500 0.015 0.000 1.066 628 K HN 0.393 nan 8.250 nan 0.000 0.450 629 D N 1.336 121.748 120.400 0.019 0.000 2.377 629 D HA 0.048 4.686 4.640 -0.003 0.000 0.245 629 D C 0.826 177.108 176.300 -0.030 0.000 1.196 629 D CA -0.221 53.780 54.000 0.003 0.000 0.962 629 D CB 0.578 41.405 40.800 0.045 0.000 1.127 629 D HN 0.599 nan 8.370 nan 0.000 0.471 630 R N -0.003 120.428 120.500 -0.116 0.000 2.159 630 R HA -0.221 4.118 4.340 -0.003 0.000 0.237 630 R C 1.312 177.525 176.300 -0.145 0.000 1.131 630 R CA 1.090 57.099 56.100 -0.152 0.000 0.982 630 R CB -0.769 29.397 30.300 -0.223 0.000 0.868 630 R HN 0.510 nan 8.270 nan 0.000 0.453 631 H N 1.204 120.279 119.070 0.008 0.000 2.326 631 H HA 0.069 4.623 4.556 -0.003 0.000 0.301 631 H C 2.334 177.661 175.328 -0.001 0.000 1.081 631 H CA 1.732 57.782 56.048 0.004 0.000 1.334 631 H CB -0.325 29.437 29.762 -0.000 0.000 1.385 631 H HN 0.433 nan 8.280 nan 0.000 0.504 632 A N 1.086 123.978 122.820 0.121 0.000 1.969 632 A HA -0.082 4.237 4.320 -0.003 0.000 0.218 632 A C 2.658 180.265 177.584 0.039 0.000 1.169 632 A CA 1.000 53.074 52.037 0.062 0.000 0.635 632 A CB -0.730 18.298 19.000 0.046 0.000 0.810 632 A HN 0.277 nan 8.150 nan 0.000 0.445 633 I N -0.817 119.771 120.570 0.030 0.000 2.252 633 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 633 I C 2.799 178.932 176.117 0.026 0.000 1.102 633 I CA 1.435 62.749 61.300 0.022 0.000 1.385 633 I CB -0.318 37.689 38.000 0.012 0.000 1.064 633 I HN 0.389 nan 8.210 nan 0.000 0.414 634 Q N 1.517 121.333 119.800 0.027 0.000 2.061 634 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 634 Q C 1.917 177.942 176.000 0.041 0.000 0.984 634 Q CA 1.886 57.706 55.803 0.028 0.000 0.846 634 Q CB -0.131 28.628 28.738 0.035 0.000 0.902 634 Q HN 0.562 nan 8.270 nan 0.000 0.421 635 E N -0.135 120.088 120.200 0.040 0.000 2.118 635 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 635 E C 1.806 178.415 176.600 0.015 0.000 0.992 635 E CA 1.074 57.483 56.400 0.016 0.000 0.804 635 E CB -0.127 29.573 29.700 -0.001 0.000 0.741 635 E HN 0.437 nan 8.360 nan 0.000 0.458 636 A N 0.666 123.498 122.820 0.020 0.000 2.066 636 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 636 A C 2.065 179.664 177.584 0.026 0.000 1.157 636 A CA 0.695 52.743 52.037 0.019 0.000 0.670 636 A CB -0.203 18.809 19.000 0.020 0.000 0.804 636 A HN 0.102 nan 8.150 nan 0.000 0.453 637 L N -2.372 118.871 121.223 0.034 0.000 2.168 637 L HA 0.300 4.638 4.340 -0.003 0.000 0.203 637 L C 1.153 178.052 176.870 0.048 0.000 1.078 637 L CA 0.634 55.501 54.840 0.044 0.000 0.780 637 L CB 0.112 42.203 42.059 0.054 0.000 0.939 637 L HN 0.490 nan 8.230 nan 0.000 0.451 638 M N 1.259 120.887 119.600 0.047 0.000 2.400 638 M HA 0.299 4.777 4.480 -0.003 0.000 0.192 638 M C -2.880 173.470 176.300 0.082 0.000 0.977 638 M CA -1.355 53.978 55.300 0.054 0.000 0.965 638 M CB 1.896 34.531 32.600 0.058 0.000 2.816 638 M HN -0.295 nan 8.290 nan 0.000 0.413 639 P HA 0.268 nan 4.420 nan 0.000 0.275 639 P C -1.841 175.492 177.300 0.056 0.000 1.227 639 P CA 0.270 63.378 63.100 0.013 0.000 0.781 639 P CB 0.396 32.073 31.700 -0.039 0.000 0.906 640 Y N -1.163 119.087 120.300 -0.084 0.000 2.605 640 Y HA 0.775 5.324 4.550 -0.003 0.000 0.343 640 Y C -0.294 175.568 175.900 -0.064 0.000 1.036 640 Y CA -1.860 56.175 58.100 -0.107 0.000 1.065 640 Y CB 0.784 39.181 38.460 -0.106 0.000 1.288 640 Y HN 0.201 nan 8.280 nan 0.000 0.481 641 E N 1.025 121.244 120.200 0.032 0.000 2.248 641 E HA 0.744 5.093 4.350 -0.003 0.000 0.272 641 E C -1.632 175.159 176.600 0.317 0.000 1.008 641 E CA -0.545 55.912 56.400 0.095 0.000 0.856 641 E CB 1.318 31.086 29.700 0.114 0.000 1.120 641 E HN 0.726 nan 8.360 nan 0.000 0.397 642 L N 3.551 124.948 121.223 0.290 0.000 2.549 642 L HA 0.401 4.740 4.340 -0.003 0.000 0.259 642 L C -2.373 174.637 176.870 0.234 0.000 0.934 642 L CA -2.121 52.915 54.840 0.326 0.000 0.865 642 L CB 2.181 44.385 42.059 0.241 0.000 1.352 642 L HN 0.505 nan 8.230 nan 0.000 0.410 643 P HA 0.041 nan 4.420 nan 0.000 0.266 643 P C 0.362 177.653 177.300 -0.015 0.000 1.193 643 P CA 0.055 63.130 63.100 -0.041 0.000 0.770 643 P CB 0.882 32.468 31.700 -0.190 0.000 0.836 644 A N 3.723 126.515 122.820 -0.046 0.000 1.948 644 A HA -0.272 4.046 4.320 -0.003 0.000 0.220 644 A C 2.023 179.530 177.584 -0.129 0.000 1.177 644 A CA 2.029 54.031 52.037 -0.059 0.000 0.636 644 A CB -1.079 17.890 19.000 -0.051 0.000 0.815 644 A HN 0.620 nan 8.150 nan 0.000 0.449 645 K N -2.115 118.124 120.400 -0.268 0.000 2.280 645 K HA -0.147 4.171 4.320 -0.003 0.000 0.202 645 K C 0.279 176.557 176.600 -0.537 0.000 1.047 645 K CA 1.352 57.360 56.287 -0.466 0.000 0.942 645 K CB -0.167 31.902 32.500 -0.717 0.000 0.739 645 K HN 0.595 nan 8.250 nan 0.000 0.457 646 Y N -0.538 119.760 120.300 -0.003 0.000 2.660 646 Y HA 0.244 4.792 4.550 -0.003 0.000 0.254 646 Y C 0.896 176.806 175.900 0.017 0.000 1.176 646 Y CA -0.487 57.620 58.100 0.011 0.000 1.195 646 Y CB 0.538 39.017 38.460 0.032 0.000 1.190 646 Y HN -0.117 nan 8.280 nan 0.000 0.535 647 K N 0.968 121.421 120.400 0.087 0.000 2.487 647 K HA 0.322 4.641 4.320 -0.003 0.000 0.192 647 K C 0.715 177.322 176.600 0.013 0.000 1.027 647 K CA 0.098 56.412 56.287 0.045 0.000 1.054 647 K CB 0.032 32.532 32.500 -0.000 0.000 0.824 647 K HN 0.232 nan 8.250 nan 0.000 0.510 648 A N 1.105 123.941 122.820 0.026 0.000 2.351 648 A HA 0.308 4.627 4.320 -0.003 0.000 0.257 648 A C -0.330 177.253 177.584 -0.001 0.000 1.087 648 A CA -0.451 51.586 52.037 -0.001 0.000 0.798 648 A CB 0.401 19.404 19.000 0.005 0.000 1.033 648 A HN 0.335 nan 8.150 nan 0.000 0.488 649 R N 1.026 121.504 120.500 -0.037 0.000 2.615 649 R HA 0.178 4.516 4.340 -0.003 0.000 0.270 649 R C -0.686 175.613 176.300 -0.003 0.000 1.081 649 R CA -0.487 55.590 56.100 -0.039 0.000 1.154 649 R CB 0.359 30.599 30.300 -0.101 0.000 1.063 649 R HN 0.725 nan 8.270 nan 0.000 0.519 650 N N 2.255 120.965 118.700 0.016 0.000 2.426 650 N HA 0.018 4.756 4.740 -0.003 0.000 0.257 650 N C -0.529 174.990 175.510 0.014 0.000 1.002 650 N CA -0.190 52.868 53.050 0.012 0.000 0.942 650 N CB 1.442 39.935 38.487 0.010 0.000 1.112 650 N HN 0.543 nan 8.380 nan 0.000 0.499 651 E N 2.606 122.809 120.200 0.004 0.000 2.392 651 E HA 0.099 4.447 4.350 -0.003 0.000 0.264 651 E C -0.512 176.090 176.600 0.002 0.000 1.024 651 E CA 0.024 56.427 56.400 0.004 0.000 0.903 651 E CB 0.797 30.497 29.700 -0.001 0.000 0.963 651 E HN 0.372 nan 8.360 nan 0.000 0.432 652 R N 2.665 123.168 120.500 0.005 0.000 2.837 652 R HA 0.296 4.634 4.340 -0.003 0.000 0.271 652 R C -1.010 175.291 176.300 0.002 0.000 0.993 652 R CA -1.234 54.868 56.100 0.004 0.000 0.931 652 R CB 0.940 31.245 30.300 0.009 0.000 1.206 652 R HN 0.464 nan 8.270 nan 0.000 0.474 653 L N 1.650 122.880 121.223 0.012 0.000 2.623 653 L HA 0.234 4.573 4.340 -0.003 0.000 0.281 653 L C 0.634 177.497 176.870 -0.012 0.000 1.150 653 L CA 1.418 56.269 54.840 0.018 0.000 0.965 653 L CB 0.052 42.160 42.059 0.082 0.000 1.303 653 L HN 0.993 nan 8.230 nan 0.000 0.467 654 G N 2.014 110.781 108.800 -0.054 0.000 2.276 654 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.177 654 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.177 654 G C -0.101 174.769 174.900 -0.051 0.000 1.017 654 G CA -0.272 44.782 45.100 -0.076 0.000 0.750 654 G HN 0.522 nan 8.290 nan 0.000 0.506 655 D N 0.722 121.101 120.400 -0.035 0.000 2.451 655 D HA 0.813 5.451 4.640 -0.003 0.000 0.259 655 D C 0.702 176.985 176.300 -0.028 0.000 1.201 655 D CA 0.924 54.912 54.000 -0.019 0.000 1.028 655 D CB 1.410 42.208 40.800 -0.003 0.000 1.095 655 D HN 0.880 nan 8.370 nan 0.000 0.539 656 K N 0.000 120.389 120.400 -0.018 0.000 2.780 656 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 656 K CA 0.000 nan 56.287 nan 0.000 0.838 656 K CB 0.000 nan 32.500 nan 0.000 1.064 656 K HN 0.000 nan 8.250 nan 0.000 0.543