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 1qlb_1_D 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 FRDGPHLEKS VKELEELYKK DATA SEQUENCE SKNVGIKNKR LHANPELEEA YRVPMMLKVA LCVAKGALDR TESRGAHNRE DATA SEQUENCE DYPKRDDINW LNRTLASWPN PEQTLPTLEY EALDVNEMEI APRYRGYGAK DATA SEQUENCE GNYIENPLSV KRQEEIDKIQ SELEAAGKDR HAIQEALMPY ELPAKYKARN DATA SEQUENCE ERLGD 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 0.000 176.299 176.300 -0.001 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 0.014 0.000 1.302 2 K N 3.057 123.455 120.400 -0.002 0.000 2.265 2 K HA 0.726 5.046 4.320 0.000 0.000 0.267 2 K C -1.510 175.064 176.600 -0.043 0.000 0.994 2 K CA -0.726 55.548 56.287 -0.022 0.000 0.860 2 K CB 2.132 34.623 32.500 -0.016 0.000 1.099 2 K HN 0.442 nan 8.250 nan 0.000 0.448 3 V N 3.196 123.071 119.914 -0.066 0.000 2.638 3 V HA 0.276 4.396 4.120 0.000 0.000 0.306 3 V C -0.729 175.274 176.094 -0.151 0.000 1.052 3 V CA -1.014 61.232 62.300 -0.091 0.000 0.885 3 V CB 1.905 33.710 31.823 -0.030 0.000 0.999 3 V HN 0.633 nan 8.190 nan 0.000 0.424 4 Q N 2.863 122.490 119.800 -0.288 0.000 2.333 4 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 4 Q C -1.470 174.450 176.000 -0.135 0.000 1.012 4 Q CA -0.522 55.087 55.803 -0.324 0.000 0.824 4 Q CB 2.881 31.133 28.738 -0.811 0.000 1.290 4 Q HN 0.780 nan 8.270 nan 0.000 0.449 5 Y N 1.888 122.120 120.300 -0.114 0.000 2.468 5 Y HA 0.640 5.190 4.550 0.000 0.000 0.342 5 Y C -0.689 175.210 175.900 -0.001 0.000 1.021 5 Y CA -0.816 57.261 58.100 -0.037 0.000 1.079 5 Y CB 1.156 39.595 38.460 -0.034 0.000 1.226 5 Y HN 0.815 nan 8.280 nan 0.000 0.460 6 C N 2.970 121.693 119.300 -0.962 0.000 3.311 6 C HA 0.438 4.898 4.460 0.000 0.000 0.325 6 C C 0.217 174.694 174.990 -0.854 0.000 1.352 6 C CA -0.690 57.979 59.018 -0.582 0.000 1.308 6 C CB 1.513 29.147 27.740 -0.177 0.000 1.619 6 C HN 0.870 nan 8.230 nan 0.000 0.469 7 D N 0.993 121.186 120.400 -0.345 0.000 2.162 7 D HA 0.061 4.701 4.640 0.000 0.000 0.203 7 D C 0.420 176.593 176.300 -0.211 0.000 0.967 7 D CA 1.387 55.258 54.000 -0.215 0.000 0.840 7 D CB 0.212 40.971 40.800 -0.069 0.000 0.972 7 D HN 0.681 nan 8.370 nan 0.000 0.482 8 S N 0.484 116.082 115.700 -0.169 0.000 2.707 8 S HA 0.372 4.843 4.470 0.000 0.000 0.303 8 S C -0.433 174.211 174.600 0.073 0.000 1.132 8 S CA -0.660 57.471 58.200 -0.116 0.000 1.046 8 S CB 2.276 65.328 63.200 -0.246 0.000 1.004 8 S HN 0.087 nan 8.310 nan 0.000 0.483 9 L N 4.426 125.761 121.223 0.186 0.000 2.272 9 L HA 0.605 4.945 4.340 0.000 0.000 0.289 9 L C -1.209 175.754 176.870 0.154 0.000 1.032 9 L CA -0.548 54.375 54.840 0.137 0.000 0.810 9 L CB 1.066 43.186 42.059 0.102 0.000 1.205 9 L HN 0.407 nan 8.230 nan 0.000 0.422 10 V N 6.549 126.502 119.914 0.066 0.000 2.417 10 V HA 0.400 4.520 4.120 0.000 0.000 0.291 10 V C 0.172 176.231 176.094 -0.058 0.000 1.024 10 V CA -0.442 61.850 62.300 -0.013 0.000 0.861 10 V CB 1.944 33.767 31.823 -0.001 0.000 0.985 10 V HN 0.552 nan 8.190 nan 0.000 0.436 11 I N 4.664 125.184 120.570 -0.085 0.000 2.330 11 I HA 0.730 4.900 4.170 0.000 0.000 0.286 11 I C 0.595 176.663 176.117 -0.081 0.000 1.025 11 I CA -0.060 61.185 61.300 -0.091 0.000 1.197 11 I CB 1.266 39.212 38.000 -0.089 0.000 1.358 11 I HN 0.864 nan 8.210 nan 0.000 0.467 12 G N 3.427 112.184 108.800 -0.071 0.000 3.239 12 G HA2 0.081 4.042 3.960 0.000 0.000 0.666 12 G HA3 0.081 4.042 3.960 0.000 0.000 0.666 12 G C -0.120 174.752 174.900 -0.047 0.000 1.313 12 G CA -0.541 44.526 45.100 -0.055 0.000 1.001 12 G HN 0.850 nan 8.290 nan 0.000 0.573 13 G N 0.495 109.273 108.800 -0.037 0.000 3.959 13 G HA2 0.657 4.617 3.960 0.000 0.000 0.298 13 G HA3 0.657 4.617 3.960 0.000 0.000 0.298 13 G C 0.836 175.723 174.900 -0.022 0.000 1.211 13 G CA 0.916 45.996 45.100 -0.034 0.000 1.001 13 G HN 1.200 nan 8.290 nan 0.000 0.561 14 G N -0.448 108.345 108.800 -0.011 0.000 2.543 14 G HA2 0.380 4.340 3.960 0.000 0.000 0.267 14 G HA3 0.380 4.340 3.960 0.000 0.000 0.267 14 G C 1.140 176.048 174.900 0.014 0.000 1.406 14 G CA -0.748 44.356 45.100 0.007 0.000 1.048 14 G HN 0.141 nan 8.290 nan 0.000 0.548 15 L N -0.028 121.214 121.223 0.032 0.000 2.042 15 L HA -0.134 4.206 4.340 0.000 0.000 0.210 15 L C 3.311 180.206 176.870 0.042 0.000 1.076 15 L CA 1.603 56.473 54.840 0.050 0.000 0.749 15 L CB -0.406 41.695 42.059 0.069 0.000 0.893 15 L HN 0.578 nan 8.230 nan 0.000 0.432 16 A N 0.044 122.876 122.820 0.020 0.000 1.873 16 A HA -0.080 4.240 4.320 0.000 0.000 0.215 16 A C 2.401 179.968 177.584 -0.028 0.000 1.186 16 A CA 1.581 53.612 52.037 -0.010 0.000 0.616 16 A CB -1.250 17.728 19.000 -0.037 0.000 0.823 16 A HN 0.424 nan 8.150 nan 0.000 0.442 17 G N -0.102 108.678 108.800 -0.034 0.000 2.421 17 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 17 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 17 G C 1.559 176.450 174.900 -0.016 0.000 1.171 17 G CA 1.067 46.141 45.100 -0.044 0.000 0.775 17 G HN 0.417 nan 8.290 nan 0.000 0.543 18 L N -0.277 120.945 121.223 -0.001 0.000 2.093 18 L HA 0.012 4.352 4.340 0.000 0.000 0.208 18 L C 2.881 179.778 176.870 0.044 0.000 1.085 18 L CA 1.063 55.909 54.840 0.009 0.000 0.755 18 L CB -0.288 41.772 42.059 0.001 0.000 0.904 18 L HN 0.134 nan 8.230 nan 0.000 0.435 19 R N 0.757 121.299 120.500 0.070 0.000 2.115 19 R HA -0.060 4.280 4.340 0.000 0.000 0.230 19 R C 2.133 178.495 176.300 0.103 0.000 1.111 19 R CA 1.459 57.633 56.100 0.123 0.000 0.976 19 R CB -0.481 29.893 30.300 0.124 0.000 0.870 19 R HN 0.298 nan 8.270 nan 0.000 0.445 20 A N -0.051 122.803 122.820 0.056 0.000 1.968 20 A HA 0.095 4.416 4.320 0.000 0.000 0.217 20 A C 2.274 179.924 177.584 0.110 0.000 1.169 20 A CA 1.315 53.392 52.037 0.066 0.000 0.638 20 A CB -0.767 18.221 19.000 -0.020 0.000 0.812 20 A HN 0.417 nan 8.150 nan 0.000 0.446 21 A N -0.515 122.352 122.820 0.078 0.000 1.969 21 A HA 0.050 4.370 4.320 0.000 0.000 0.218 21 A C 2.174 179.792 177.584 0.056 0.000 1.169 21 A CA 1.617 53.698 52.037 0.072 0.000 0.635 21 A CB -0.722 18.299 19.000 0.034 0.000 0.810 21 A HN 0.324 nan 8.150 nan 0.000 0.445 22 V N -0.186 119.765 119.914 0.063 0.000 2.307 22 V HA -0.236 3.884 4.120 0.000 0.000 0.245 22 V C 3.069 179.215 176.094 0.087 0.000 1.045 22 V CA 1.870 64.206 62.300 0.060 0.000 1.024 22 V CB -1.161 30.724 31.823 0.103 0.000 0.651 22 V HN 0.607 nan 8.190 nan 0.000 0.449 23 A N 0.731 123.622 122.820 0.118 0.000 1.908 23 A HA -0.262 4.058 4.320 0.000 0.000 0.218 23 A C 2.490 180.109 177.584 0.059 0.000 1.181 23 A CA 2.843 54.946 52.037 0.110 0.000 0.627 23 A CB -0.983 18.094 19.000 0.129 0.000 0.818 23 A HN 0.655 nan 8.150 nan 0.000 0.445 24 T N -3.150 111.435 114.554 0.051 0.000 2.851 24 T HA -0.113 4.237 4.350 0.000 0.000 0.262 24 T C 1.953 176.643 174.700 -0.017 0.000 1.043 24 T CA 1.471 63.564 62.100 -0.012 0.000 1.140 24 T CB -0.329 68.513 68.868 -0.043 0.000 0.872 24 T HN 0.351 nan 8.240 nan 0.000 0.446 25 Q N 2.062 121.864 119.800 0.003 0.000 2.124 25 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 25 Q C 2.380 178.376 176.000 -0.006 0.000 0.977 25 Q CA 1.814 57.614 55.803 -0.006 0.000 0.850 25 Q CB -0.580 28.154 28.738 -0.007 0.000 0.901 25 Q HN 0.884 nan 8.270 nan 0.000 0.429 26 Q N 0.075 119.879 119.800 0.007 0.000 2.437 26 Q HA -0.138 4.202 4.340 0.000 0.000 0.210 26 Q C 0.337 176.339 176.000 0.002 0.000 0.972 26 Q CA 1.266 57.075 55.803 0.010 0.000 0.903 26 Q CB -0.158 28.603 28.738 0.037 0.000 0.967 26 Q HN 0.348 nan 8.270 nan 0.000 0.486 27 K N -0.446 119.949 120.400 -0.008 0.000 2.576 27 K HA 0.384 4.704 4.320 0.000 0.000 0.209 27 K C 0.612 177.199 176.600 -0.022 0.000 1.049 27 K CA 0.122 56.399 56.287 -0.017 0.000 1.140 27 K CB 0.763 33.247 32.500 -0.026 0.000 0.871 27 K HN 0.247 nan 8.250 nan 0.000 0.479 28 G N 1.560 110.350 108.800 -0.017 0.000 2.184 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 28 G C 0.036 174.925 174.900 -0.018 0.000 0.975 28 G CA -0.046 45.045 45.100 -0.015 0.000 0.642 28 G HN 0.307 nan 8.290 nan 0.000 0.536 29 L N 2.361 123.565 121.223 -0.032 0.000 2.361 29 L HA 0.432 4.772 4.340 0.000 0.000 0.278 29 L C 1.335 178.187 176.870 -0.030 0.000 1.113 29 L CA 0.052 54.866 54.840 -0.044 0.000 0.849 29 L CB 1.189 43.192 42.059 -0.094 0.000 1.155 29 L HN 0.409 nan 8.230 nan 0.000 0.452 30 S N 1.617 117.312 115.700 -0.009 0.000 2.516 30 S HA 0.290 4.760 4.470 0.000 0.000 0.282 30 S C 0.076 174.661 174.600 -0.024 0.000 1.286 30 S CA -0.622 57.578 58.200 0.000 0.000 1.066 30 S CB 0.902 64.125 63.200 0.038 0.000 0.884 30 S HN 0.710 nan 8.310 nan 0.000 0.491 31 T N 1.903 116.452 114.554 -0.009 0.000 2.893 31 T HA 0.672 5.022 4.350 0.000 0.000 0.293 31 T C -0.736 173.976 174.700 0.020 0.000 1.027 31 T CA -0.965 61.136 62.100 0.002 0.000 0.988 31 T CB 0.665 69.543 68.868 0.018 0.000 1.043 31 T HN 0.660 nan 8.240 nan 0.000 0.461 32 I N 3.151 123.742 120.570 0.035 0.000 2.474 32 I HA 0.552 4.723 4.170 0.000 0.000 0.294 32 I C -0.676 175.453 176.117 0.019 0.000 1.005 32 I CA -1.304 60.023 61.300 0.045 0.000 1.113 32 I CB 2.365 40.431 38.000 0.109 0.000 1.289 32 I HN 0.426 nan 8.210 nan 0.000 0.436 33 V N 7.091 127.002 119.914 -0.004 0.000 2.384 33 V HA 0.418 4.538 4.120 0.000 0.000 0.287 33 V C -0.026 176.030 176.094 -0.063 0.000 1.020 33 V CA -0.499 61.783 62.300 -0.030 0.000 0.850 33 V CB 1.649 33.455 31.823 -0.028 0.000 0.987 33 V HN 0.458 nan 8.190 nan 0.000 0.436 34 L N 4.072 125.234 121.223 -0.103 0.000 2.322 34 L HA 0.751 5.091 4.340 0.000 0.000 0.279 34 L C 0.127 176.938 176.870 -0.097 0.000 1.036 34 L CA 0.024 54.777 54.840 -0.145 0.000 0.807 34 L CB 1.851 43.764 42.059 -0.245 0.000 1.226 34 L HN 0.688 nan 8.230 nan 0.000 0.433 35 S N 1.274 116.927 115.700 -0.079 0.000 2.537 35 S HA 0.448 4.918 4.470 0.000 0.000 0.270 35 S C 0.540 175.117 174.600 -0.037 0.000 1.142 35 S CA -0.680 57.488 58.200 -0.052 0.000 0.870 35 S CB 1.426 64.600 63.200 -0.043 0.000 1.112 35 S HN 0.593 nan 8.310 nan 0.000 0.466 36 L N 3.294 124.503 121.223 -0.023 0.000 2.093 36 L HA 0.171 4.511 4.340 0.000 0.000 0.208 36 L C 0.863 177.731 176.870 -0.004 0.000 1.085 36 L CA 1.082 55.918 54.840 -0.007 0.000 0.755 36 L CB -0.432 41.627 42.059 0.000 0.000 0.904 36 L HN 0.660 nan 8.230 nan 0.000 0.435 37 I N -5.665 114.901 120.570 -0.008 0.000 3.145 37 I HA 0.513 4.683 4.170 0.000 0.000 0.313 37 I C -2.717 173.389 176.117 -0.017 0.000 1.122 37 I CA -2.814 58.482 61.300 -0.006 0.000 0.987 37 I CB 1.451 39.453 38.000 0.003 0.000 1.236 37 I HN -0.356 nan 8.210 nan 0.000 0.453 38 P HA -0.020 nan 4.420 nan 0.000 0.262 38 P C 1.193 178.463 177.300 -0.050 0.000 1.182 38 P CA -0.168 62.908 63.100 -0.041 0.000 0.761 38 P CB 0.711 32.386 31.700 -0.041 0.000 0.795 39 V N 2.404 122.276 119.914 -0.070 0.000 2.453 39 V HA -0.275 3.845 4.120 0.000 0.000 0.252 39 V C 1.500 177.543 176.094 -0.085 0.000 1.068 39 V CA 1.619 63.877 62.300 -0.071 0.000 1.070 39 V CB -1.255 30.519 31.823 -0.081 0.000 0.664 39 V HN 0.386 nan 8.190 nan 0.000 0.461 40 K N 0.069 120.375 120.400 -0.156 0.000 2.555 40 K HA 0.126 4.446 4.320 0.000 0.000 0.193 40 K C 1.858 178.476 176.600 0.029 0.000 1.032 40 K CA 0.555 56.726 56.287 -0.194 0.000 1.004 40 K CB -0.096 32.014 32.500 -0.650 0.000 0.804 40 K HN 0.554 nan 8.250 nan 0.000 0.496 41 R N -0.297 120.218 120.500 0.026 0.000 2.432 41 R HA 0.180 4.520 4.340 0.000 0.000 0.260 41 R C -0.028 176.311 176.300 0.066 0.000 0.935 41 R CA -0.134 56.009 56.100 0.072 0.000 1.080 41 R CB 0.762 31.092 30.300 0.050 0.000 1.155 41 R HN -0.040 nan 8.270 nan 0.000 0.531 42 S N 0.630 116.360 115.700 0.051 0.000 2.572 42 S HA -0.083 4.387 4.470 0.000 0.000 0.267 42 S C 0.993 175.647 174.600 0.091 0.000 1.361 42 S CA -0.192 58.044 58.200 0.060 0.000 1.009 42 S CB 0.600 63.823 63.200 0.038 0.000 0.888 42 S HN 0.365 nan 8.310 nan 0.000 0.553 43 H N 1.517 120.589 119.070 0.003 0.000 2.489 43 H HA -0.044 4.513 4.556 0.000 0.000 0.295 43 H C 1.960 177.295 175.328 0.013 0.000 1.082 43 H CA 1.888 57.935 56.048 -0.002 0.000 1.295 43 H CB -0.301 29.443 29.762 -0.030 0.000 1.380 43 H HN 0.466 nan 8.280 nan 0.000 0.548 44 S N -0.421 115.270 115.700 -0.014 0.000 2.419 44 S HA -0.187 4.283 4.470 0.000 0.000 0.235 44 S C 2.280 176.846 174.600 -0.057 0.000 1.019 44 S CA 0.809 58.987 58.200 -0.038 0.000 0.982 44 S CB -0.448 62.767 63.200 0.025 0.000 0.789 44 S HN 0.682 nan 8.310 nan 0.000 0.490 45 A N 0.747 123.555 122.820 -0.020 0.000 2.121 45 A HA 0.248 4.568 4.320 0.000 0.000 0.218 45 A C 2.077 179.647 177.584 -0.024 0.000 1.154 45 A CA 1.294 53.353 52.037 0.037 0.000 0.679 45 A CB -0.537 18.544 19.000 0.134 0.000 0.795 45 A HN 0.499 nan 8.150 nan 0.000 0.458 46 A N -0.524 122.200 122.820 -0.160 0.000 2.169 46 A HA 0.560 4.880 4.320 0.000 0.000 0.212 46 A C 1.352 178.846 177.584 -0.149 0.000 1.153 46 A CA 0.595 52.522 52.037 -0.184 0.000 0.756 46 A CB -0.669 18.139 19.000 -0.320 0.000 0.813 46 A HN 0.972 nan 8.150 nan 0.000 0.471 47 A N 0.053 122.795 122.820 -0.129 0.000 2.515 47 A HA 0.321 4.641 4.320 0.000 0.000 0.263 47 A C 0.686 178.229 177.584 -0.068 0.000 1.096 47 A CA 0.237 52.229 52.037 -0.075 0.000 0.769 47 A CB -0.063 18.914 19.000 -0.039 0.000 1.040 47 A HN 0.583 nan 8.150 nan 0.000 0.505 48 Q N 2.203 121.951 119.800 -0.088 0.000 2.245 48 Q HA 0.105 4.445 4.340 0.000 0.000 0.236 48 Q C 1.915 177.780 176.000 -0.225 0.000 0.842 48 Q CA 0.514 56.249 55.803 -0.113 0.000 0.945 48 Q CB 0.694 29.377 28.738 -0.091 0.000 1.122 48 Q HN 0.894 nan 8.270 nan 0.000 0.506 49 G N 0.882 109.467 108.800 -0.359 0.000 2.404 49 G HA2 0.275 4.235 3.960 0.000 0.000 0.214 49 G HA3 0.275 4.235 3.960 0.000 0.000 0.214 49 G C 0.644 175.039 174.900 -0.843 0.000 1.189 49 G CA 0.735 45.260 45.100 -0.958 0.000 0.789 49 G HN 0.470 nan 8.290 nan 0.000 0.533 50 G N -1.533 107.009 108.800 -0.431 0.000 2.359 50 G HA2 0.296 4.256 3.960 0.000 0.000 0.303 50 G HA3 0.296 4.256 3.960 0.000 0.000 0.303 50 G C -1.095 173.818 174.900 0.023 0.000 1.293 50 G CA -0.162 44.870 45.100 -0.113 0.000 0.964 50 G HN 0.575 nan 8.290 nan 0.000 0.531 51 M N 0.498 120.185 119.600 0.146 0.000 2.311 51 M HA 0.667 5.147 4.480 0.000 0.000 0.325 51 M C -0.212 176.157 176.300 0.116 0.000 1.061 51 M CA -0.796 54.605 55.300 0.167 0.000 0.957 51 M CB 1.899 34.642 32.600 0.237 0.000 1.646 51 M HN 0.698 nan 8.290 nan 0.000 0.434 52 Q N 3.330 123.229 119.800 0.165 0.000 2.295 52 Q HA 0.692 5.032 4.340 0.000 0.000 0.259 52 Q C -1.723 174.317 176.000 0.067 0.000 0.976 52 Q CA -0.059 55.807 55.803 0.106 0.000 0.923 52 Q CB 1.149 30.012 28.738 0.208 0.000 1.185 52 Q HN 0.718 nan 8.270 nan 0.000 0.410 53 A N 2.815 125.570 122.820 -0.108 0.000 2.532 53 A HA 0.402 4.722 4.320 0.000 0.000 0.296 53 A C -0.694 176.795 177.584 -0.159 0.000 1.058 53 A CA -0.552 51.416 52.037 -0.115 0.000 0.729 53 A CB 1.162 20.087 19.000 -0.125 0.000 1.285 53 A HN 0.804 nan 8.150 nan 0.000 0.396 54 S N 2.832 118.464 115.700 -0.114 0.000 4.120 54 S HA 0.268 4.738 4.470 0.000 0.000 0.215 54 S C 0.934 175.505 174.600 -0.050 0.000 1.347 54 S CA -0.377 57.778 58.200 -0.075 0.000 0.889 54 S CB -0.909 62.291 63.200 0.000 0.000 1.585 54 S HN 0.593 nan 8.310 nan 0.000 0.447 55 L N 1.542 122.723 121.223 -0.070 0.000 2.072 55 L HA 0.172 4.512 4.340 0.000 0.000 0.205 55 L C 2.132 178.984 176.870 -0.031 0.000 1.079 55 L CA 0.748 55.549 54.840 -0.066 0.000 0.752 55 L CB -1.110 40.888 42.059 -0.103 0.000 0.906 55 L HN 0.813 nan 8.230 nan 0.000 0.436 56 G N 0.113 108.904 108.800 -0.015 0.000 2.160 56 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 56 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 56 G C 0.478 175.385 174.900 0.012 0.000 1.022 56 G CA 0.722 45.824 45.100 0.004 0.000 0.741 56 G HN 0.480 nan 8.290 nan 0.000 0.508 57 N N 0.052 118.753 118.700 0.001 0.000 2.132 57 N HA 0.075 4.815 4.740 0.000 0.000 0.187 57 N C 1.857 177.358 175.510 -0.016 0.000 1.038 57 N CA 0.952 53.998 53.050 -0.006 0.000 0.846 57 N CB -0.068 38.395 38.487 -0.040 0.000 1.012 57 N HN 0.646 nan 8.380 nan 0.000 0.429 58 S N 0.730 116.425 115.700 -0.008 0.000 2.614 58 S HA 0.129 4.599 4.470 0.000 0.000 0.265 58 S C 1.059 175.635 174.600 -0.039 0.000 1.303 58 S CA -0.576 57.605 58.200 -0.031 0.000 1.000 58 S CB 1.710 64.982 63.200 0.121 0.000 0.935 58 S HN 0.074 nan 8.310 nan 0.000 0.551 59 K N 0.640 120.989 120.400 -0.085 0.000 2.044 59 K HA -0.044 4.276 4.320 0.000 0.000 0.210 59 K C 1.718 178.220 176.600 -0.163 0.000 1.049 59 K CA 2.046 58.265 56.287 -0.113 0.000 0.927 59 K CB -0.542 31.874 32.500 -0.141 0.000 0.713 59 K HN 0.671 nan 8.250 nan 0.000 0.443 60 M N 0.588 120.035 119.600 -0.255 0.000 2.659 60 M HA 0.046 4.526 4.480 0.000 0.000 0.243 60 M C 1.008 177.175 176.300 -0.222 0.000 1.111 60 M CA 0.877 55.891 55.300 -0.477 0.000 1.070 60 M CB -0.386 31.504 32.600 -1.184 0.000 1.525 60 M HN 0.039 nan 8.290 nan 0.000 0.517 61 S N -0.999 114.665 115.700 -0.060 0.000 2.523 61 S HA 0.045 4.515 4.470 0.000 0.000 0.217 61 S C 0.340 174.937 174.600 -0.005 0.000 0.996 61 S CA -0.504 57.705 58.200 0.015 0.000 0.921 61 S CB 0.233 63.467 63.200 0.056 0.000 0.829 61 S HN 0.411 nan 8.310 nan 0.000 0.495 62 D N 1.563 121.948 120.400 -0.025 0.000 2.586 62 D HA 0.325 4.965 4.640 0.000 0.000 0.234 62 D C 1.256 177.553 176.300 -0.005 0.000 1.132 62 D CA 1.773 55.770 54.000 -0.006 0.000 0.860 62 D CB 0.010 40.805 40.800 -0.009 0.000 1.159 62 D HN 0.290 nan 8.370 nan 0.000 0.490 63 G N 3.055 111.858 108.800 0.006 0.000 2.176 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 63 G C 0.267 175.173 174.900 0.010 0.000 0.979 63 G CA 0.134 45.237 45.100 0.005 0.000 0.641 63 G HN 0.709 nan 8.290 nan 0.000 0.530 64 D N 1.081 121.488 120.400 0.012 0.000 2.372 64 D HA 0.532 5.172 4.640 0.000 0.000 0.243 64 D C 0.668 176.980 176.300 0.021 0.000 1.121 64 D CA 0.570 54.580 54.000 0.018 0.000 0.898 64 D CB 0.559 41.365 40.800 0.011 0.000 1.202 64 D HN 0.719 nan 8.370 nan 0.000 0.428 65 N N -0.045 118.677 118.700 0.037 0.000 3.277 65 N HA 0.189 4.929 4.740 0.000 0.000 0.278 65 N C 0.076 175.634 175.510 0.080 0.000 1.544 65 N CA -0.629 52.447 53.050 0.044 0.000 0.869 65 N CB 0.370 38.873 38.487 0.026 0.000 1.584 65 N HN 0.058 nan 8.380 nan 0.000 0.564 66 E N -0.244 120.000 120.200 0.074 0.000 2.085 66 E HA -0.154 4.197 4.350 0.000 0.000 0.194 66 E C 0.471 177.142 176.600 0.117 0.000 0.994 66 E CA 1.797 58.249 56.400 0.087 0.000 0.801 66 E CB -0.249 29.478 29.700 0.045 0.000 0.743 66 E HN 0.530 nan 8.360 nan 0.000 0.453 67 D N 0.282 120.731 120.400 0.082 0.000 2.097 67 D HA -0.150 4.491 4.640 0.000 0.000 0.195 67 D C 2.067 178.478 176.300 0.184 0.000 0.989 67 D CA 0.900 54.973 54.000 0.121 0.000 0.827 67 D CB -0.282 40.551 40.800 0.055 0.000 0.966 67 D HN 0.195 nan 8.370 nan 0.000 0.456 68 L N 0.013 121.316 121.223 0.134 0.000 2.046 68 L HA -0.172 4.168 4.340 0.000 0.000 0.208 68 L C 2.555 179.530 176.870 0.175 0.000 1.077 68 L CA 1.152 56.067 54.840 0.124 0.000 0.747 68 L CB -0.580 41.529 42.059 0.084 0.000 0.896 68 L HN 0.215 nan 8.230 nan 0.000 0.432 69 H N -0.780 118.338 119.070 0.080 0.000 2.357 69 H HA -0.230 4.326 4.556 0.000 0.000 0.301 69 H C 2.263 177.656 175.328 0.109 0.000 1.082 69 H CA 1.380 57.478 56.048 0.083 0.000 1.342 69 H CB 0.160 29.965 29.762 0.073 0.000 1.389 69 H HN 0.237 nan 8.280 nan 0.000 0.511 70 F N 1.142 121.111 119.950 0.031 0.000 2.095 70 F HA -0.260 4.267 4.527 0.000 0.000 0.298 70 F C 2.603 178.363 175.800 -0.066 0.000 1.104 70 F CA 1.893 59.848 58.000 -0.075 0.000 1.232 70 F CB -0.497 38.452 39.000 -0.084 0.000 0.987 70 F HN 0.166 nan 8.300 nan 0.000 0.475 71 M N 0.187 119.741 119.600 -0.076 0.000 2.080 71 M HA -0.236 4.244 4.480 0.000 0.000 0.260 71 M C 1.832 177.997 176.300 -0.226 0.000 1.068 71 M CA 2.326 57.509 55.300 -0.196 0.000 1.109 71 M CB -0.524 32.069 32.600 -0.012 0.000 1.342 71 M HN 0.052 nan 8.290 nan 0.000 0.405 72 D N -0.214 120.133 120.400 -0.088 0.000 2.123 72 D HA -0.152 4.488 4.640 0.000 0.000 0.196 72 D C 1.936 178.144 176.300 -0.153 0.000 0.992 72 D CA 2.070 56.023 54.000 -0.078 0.000 0.833 72 D CB -0.553 40.265 40.800 0.030 0.000 0.954 72 D HN 0.444 nan 8.370 nan 0.000 0.455 73 T N 0.802 115.258 114.554 -0.162 0.000 2.708 73 T HA -0.094 4.256 4.350 0.000 0.000 0.266 73 T C 2.318 176.793 174.700 -0.375 0.000 1.037 73 T CA 0.899 62.864 62.100 -0.225 0.000 1.146 73 T CB -0.374 68.360 68.868 -0.222 0.000 0.865 73 T HN -0.030 nan 8.240 nan 0.000 0.435 74 V N 1.763 121.326 119.914 -0.586 0.000 2.261 74 V HA -0.192 3.928 4.120 0.000 0.000 0.246 74 V C 2.432 177.996 176.094 -0.883 0.000 1.047 74 V CA 1.646 63.497 62.300 -0.748 0.000 1.015 74 V CB -0.530 30.724 31.823 -0.948 0.000 0.642 74 V HN 0.498 nan 8.190 nan 0.000 0.446 75 K N 0.429 120.345 120.400 -0.807 0.000 2.097 75 K HA -0.087 4.234 4.320 0.000 0.000 0.206 75 K C 2.274 178.642 176.600 -0.387 0.000 1.049 75 K CA 1.420 57.209 56.287 -0.830 0.000 0.933 75 K CB -0.653 31.589 32.500 -0.429 0.000 0.717 75 K HN 0.547 nan 8.250 nan 0.000 0.442 76 G N 1.657 110.305 108.800 -0.254 0.000 2.418 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 76 G C 1.533 176.406 174.900 -0.046 0.000 1.158 76 G CA 1.140 46.169 45.100 -0.118 0.000 0.771 76 G HN 0.422 nan 8.290 nan 0.000 0.545 77 S N 0.051 115.662 115.700 -0.148 0.000 2.595 77 S HA -0.032 4.438 4.470 0.000 0.000 0.235 77 S C 1.082 175.707 174.600 0.041 0.000 0.974 77 S CA 1.134 59.307 58.200 -0.044 0.000 0.942 77 S CB -0.172 62.960 63.200 -0.115 0.000 0.766 77 S HN 0.335 nan 8.310 nan 0.000 0.536 78 D N 0.404 120.780 120.400 -0.039 0.000 2.751 78 D HA -0.205 4.435 4.640 0.000 0.000 0.233 78 D C -0.350 176.121 176.300 0.285 0.000 1.149 78 D CA 1.065 55.142 54.000 0.129 0.000 0.682 78 D CB -2.010 38.904 40.800 0.189 0.000 1.068 78 D HN 0.698 nan 8.370 nan 0.000 0.429 79 W N -2.796 118.499 121.300 -0.009 0.000 3.834 79 W HA -0.266 4.394 4.660 0.000 0.000 0.320 79 W C 1.462 178.016 176.519 0.058 0.000 1.201 79 W CA 0.679 58.017 57.345 -0.012 0.000 0.701 79 W CB -1.974 27.453 29.460 -0.056 0.000 2.264 79 W HN 0.426 nan 8.180 nan 0.000 1.413 80 G N -0.293 108.649 108.800 0.237 0.000 2.939 80 G HA2 0.155 4.115 3.960 0.000 0.000 0.210 80 G HA3 0.155 4.115 3.960 0.000 0.000 0.210 80 G C 0.692 175.717 174.900 0.208 0.000 1.160 80 G CA 0.702 46.010 45.100 0.347 0.000 0.770 80 G HN 0.364 nan 8.290 nan 0.000 0.543 81 C N -0.236 119.107 119.300 0.072 0.000 2.403 81 C HA 0.571 5.031 4.460 0.000 0.000 0.361 81 C C -0.299 174.686 174.990 -0.009 0.000 1.274 81 C CA -1.449 57.563 59.018 -0.009 0.000 2.433 81 C CB 1.415 29.085 27.740 -0.117 0.000 2.323 81 C HN 0.203 nan 8.230 nan 0.000 0.614 82 D N 1.762 122.134 120.400 -0.047 0.000 2.393 82 D HA 0.141 4.781 4.640 0.000 0.000 0.232 82 D C 1.014 177.275 176.300 -0.064 0.000 1.192 82 D CA 0.353 54.331 54.000 -0.037 0.000 0.882 82 D CB 1.094 41.859 40.800 -0.059 0.000 1.038 82 D HN 0.665 nan 8.370 nan 0.000 0.499 83 Q N 1.503 121.303 119.800 0.000 0.000 2.197 83 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 83 Q C 1.460 177.506 176.000 0.076 0.000 0.984 83 Q CA 1.221 57.077 55.803 0.087 0.000 0.869 83 Q CB 0.237 29.089 28.738 0.191 0.000 0.906 83 Q HN 0.370 nan 8.270 nan 0.000 0.426 84 K N -0.095 120.287 120.400 -0.029 0.000 2.057 84 K HA -0.102 4.218 4.320 0.000 0.000 0.206 84 K C 2.067 178.544 176.600 -0.205 0.000 1.050 84 K CA 1.233 57.453 56.287 -0.112 0.000 0.935 84 K CB -0.029 32.435 32.500 -0.060 0.000 0.715 84 K HN 0.031 nan 8.250 nan 0.000 0.439 85 V N 1.483 121.253 119.914 -0.239 0.000 2.427 85 V HA -0.236 3.885 4.120 0.000 0.000 0.248 85 V C 2.350 178.178 176.094 -0.442 0.000 1.051 85 V CA 1.973 63.983 62.300 -0.483 0.000 1.048 85 V CB -0.629 30.756 31.823 -0.730 0.000 0.666 85 V HN 0.344 nan 8.190 nan 0.000 0.456 86 A N -0.390 122.284 122.820 -0.244 0.000 1.933 86 A HA -0.189 4.131 4.320 0.000 0.000 0.218 86 A C 2.368 179.958 177.584 0.011 0.000 1.175 86 A CA 1.364 53.356 52.037 -0.075 0.000 0.628 86 A CB -0.428 18.571 19.000 -0.003 0.000 0.814 86 A HN 0.358 nan 8.150 nan 0.000 0.444 87 R N -0.762 119.604 120.500 -0.224 0.000 2.075 87 R HA -0.011 4.329 4.340 0.000 0.000 0.232 87 R C 2.126 178.079 176.300 -0.578 0.000 1.126 87 R CA 1.638 57.324 56.100 -0.691 0.000 0.963 87 R CB -0.710 28.700 30.300 -1.484 0.000 0.858 87 R HN 0.669 nan 8.270 nan 0.000 0.435 88 M N -0.691 118.681 119.600 -0.380 0.000 2.159 88 M HA -0.177 4.303 4.480 0.000 0.000 0.263 88 M C 2.027 178.359 176.300 0.052 0.000 1.063 88 M CA 1.553 56.859 55.300 0.010 0.000 1.110 88 M CB -0.450 32.227 32.600 0.129 0.000 1.374 88 M HN 0.027 nan 8.290 nan 0.000 0.411 89 F N 1.294 121.158 119.950 -0.145 0.000 2.039 89 F HA -0.174 4.353 4.527 0.000 0.000 0.294 89 F C 2.275 178.038 175.800 -0.062 0.000 1.130 89 F CA 1.848 59.812 58.000 -0.060 0.000 1.189 89 F CB -0.780 38.135 39.000 -0.142 0.000 0.983 89 F HN -0.010 nan 8.300 nan 0.000 0.471 90 V N -0.409 119.241 119.914 -0.439 0.000 2.469 90 V HA -0.300 3.820 4.120 0.000 0.000 0.251 90 V C 2.150 178.088 176.094 -0.260 0.000 1.064 90 V CA 2.456 64.455 62.300 -0.502 0.000 1.066 90 V CB -1.448 30.240 31.823 -0.225 0.000 0.667 90 V HN 0.657 nan 8.190 nan 0.000 0.461 91 N N 0.394 119.002 118.700 -0.153 0.000 2.270 91 N HA -0.123 4.617 4.740 0.000 0.000 0.181 91 N C 1.670 177.149 175.510 -0.052 0.000 1.016 91 N CA 1.787 54.816 53.050 -0.034 0.000 0.870 91 N CB 0.065 38.609 38.487 0.094 0.000 0.979 91 N HN 0.631 nan 8.380 nan 0.000 0.431 92 T N -0.012 114.474 114.554 -0.115 0.000 3.051 92 T HA 0.202 4.552 4.350 0.000 0.000 0.255 92 T C 1.878 176.457 174.700 -0.203 0.000 1.085 92 T CA 0.430 62.450 62.100 -0.134 0.000 1.109 92 T CB 0.114 68.910 68.868 -0.120 0.000 0.921 92 T HN 0.277 nan 8.240 nan 0.000 0.488 93 A N 2.613 125.242 122.820 -0.319 0.000 1.892 93 A HA -0.035 4.285 4.320 0.000 0.000 0.218 93 A C 0.022 177.506 177.584 -0.165 0.000 1.188 93 A CA 1.372 53.237 52.037 -0.287 0.000 0.631 93 A CB -1.590 17.153 19.000 -0.429 0.000 0.822 93 A HN 0.344 nan 8.150 nan 0.000 0.447 94 P HA -0.209 nan 4.420 nan 0.000 0.215 94 P C 1.124 178.357 177.300 -0.113 0.000 1.153 94 P CA 1.913 64.944 63.100 -0.115 0.000 0.853 94 P CB -0.130 31.526 31.700 -0.075 0.000 0.788 95 K N -0.928 119.415 120.400 -0.096 0.000 2.365 95 K HA 0.134 4.455 4.320 0.000 0.000 0.199 95 K C 1.985 178.513 176.600 -0.120 0.000 1.045 95 K CA 1.183 57.421 56.287 -0.082 0.000 0.962 95 K CB -0.690 31.796 32.500 -0.025 0.000 0.759 95 K HN -0.021 nan 8.250 nan 0.000 0.469 96 A N 2.209 124.949 122.820 -0.133 0.000 1.897 96 A HA -0.034 4.286 4.320 0.000 0.000 0.215 96 A C 2.183 179.722 177.584 -0.074 0.000 1.181 96 A CA 0.770 52.735 52.037 -0.120 0.000 0.620 96 A CB -0.328 18.628 19.000 -0.072 0.000 0.821 96 A HN 0.160 nan 8.150 nan 0.000 0.443 97 I N -0.096 120.420 120.570 -0.091 0.000 2.163 97 I HA -0.228 3.943 4.170 0.000 0.000 0.243 97 I C 2.594 178.665 176.117 -0.075 0.000 1.085 97 I CA 1.633 62.853 61.300 -0.133 0.000 1.347 97 I CB -1.177 36.582 38.000 -0.402 0.000 1.044 97 I HN 0.354 nan 8.210 nan 0.000 0.408 98 R N 0.320 120.747 120.500 -0.122 0.000 2.096 98 R HA -0.188 4.152 4.340 0.000 0.000 0.235 98 R C 2.194 178.432 176.300 -0.103 0.000 1.127 98 R CA 1.276 57.324 56.100 -0.087 0.000 0.968 98 R CB -0.252 29.997 30.300 -0.086 0.000 0.861 98 R HN 0.440 nan 8.270 nan 0.000 0.440 99 E N 0.938 121.016 120.200 -0.204 0.000 2.072 99 E HA -0.157 4.194 4.350 0.000 0.000 0.191 99 E C 1.809 178.043 176.600 -0.609 0.000 0.985 99 E CA 0.845 56.970 56.400 -0.458 0.000 0.801 99 E CB 0.053 29.398 29.700 -0.590 0.000 0.750 99 E HN 0.270 nan 8.360 nan 0.000 0.452 100 L N 0.319 121.375 121.223 -0.277 0.000 2.141 100 L HA -0.121 4.219 4.340 0.000 0.000 0.209 100 L C 2.606 179.578 176.870 0.170 0.000 1.094 100 L CA 0.876 55.710 54.840 -0.010 0.000 0.763 100 L CB -0.408 41.793 42.059 0.236 0.000 0.908 100 L HN 0.212 nan 8.230 nan 0.000 0.437 101 A N 0.202 123.186 122.820 0.274 0.000 1.902 101 A HA -0.137 4.183 4.320 0.000 0.000 0.217 101 A C 2.511 180.189 177.584 0.157 0.000 1.181 101 A CA 1.615 53.833 52.037 0.302 0.000 0.623 101 A CB -0.649 18.517 19.000 0.275 0.000 0.818 101 A HN 0.376 nan 8.150 nan 0.000 0.443 102 A N -2.014 120.851 122.820 0.075 0.000 2.067 102 A HA -0.080 4.240 4.320 0.000 0.000 0.219 102 A C 1.572 179.326 177.584 0.282 0.000 1.158 102 A CA 1.067 53.172 52.037 0.113 0.000 0.661 102 A CB -0.624 18.404 19.000 0.045 0.000 0.801 102 A HN 0.722 nan 8.150 nan 0.000 0.452 103 W N -1.025 120.314 121.300 0.065 0.000 3.345 103 W HA 0.392 5.052 4.660 0.000 0.000 0.282 103 W C 1.543 178.070 176.519 0.013 0.000 1.302 103 W CA 0.095 57.463 57.345 0.037 0.000 1.724 103 W CB -0.801 28.681 29.460 0.038 0.000 1.104 103 W HN 0.563 nan 8.180 nan 0.000 0.694 104 G N -0.538 108.386 108.800 0.207 0.000 2.176 104 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 104 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 104 G C 0.092 174.994 174.900 0.004 0.000 0.986 104 G CA -0.089 45.069 45.100 0.097 0.000 0.643 104 G HN -0.035 nan 8.290 nan 0.000 0.522 105 V N 3.293 123.175 119.914 -0.053 0.000 2.475 105 V HA 0.236 4.356 4.120 0.000 0.000 0.292 105 V C -0.715 175.143 176.094 -0.393 0.000 1.003 105 V CA 0.194 62.299 62.300 -0.324 0.000 1.120 105 V CB 0.824 32.288 31.823 -0.599 0.000 0.937 105 V HN 0.325 nan 8.190 nan 0.000 0.476 106 P HA 0.015 nan 4.420 nan 0.000 0.231 106 P C -0.274 176.928 177.300 -0.164 0.000 1.756 106 P CA -0.385 62.614 63.100 -0.169 0.000 0.990 106 P CB -0.235 31.401 31.700 -0.107 0.000 1.973 107 W N 0.913 122.178 121.300 -0.058 0.000 2.257 107 W HA 0.014 4.675 4.660 0.000 0.000 0.337 107 W C 1.057 177.479 176.519 -0.161 0.000 1.321 107 W CA -0.008 57.265 57.345 -0.120 0.000 1.267 107 W CB -0.189 29.208 29.460 -0.106 0.000 1.187 107 W HN 0.064 nan 8.180 nan 0.000 0.565 108 T N 5.711 120.245 114.554 -0.034 0.000 2.928 108 T HA 0.120 4.470 4.350 0.000 0.000 0.305 108 T C 0.448 175.123 174.700 -0.040 0.000 1.035 108 T CA -0.430 61.593 62.100 -0.130 0.000 1.145 108 T CB 0.158 68.762 68.868 -0.440 0.000 0.963 108 T HN 0.116 nan 8.240 nan 0.000 0.545 109 R N 2.272 122.780 120.500 0.012 0.000 2.828 109 R HA 0.542 4.883 4.340 0.000 0.000 0.264 109 R C -0.012 176.261 176.300 -0.046 0.000 1.022 109 R CA -0.996 55.092 56.100 -0.020 0.000 1.021 109 R CB 1.019 31.285 30.300 -0.056 0.000 1.163 109 R HN 0.553 nan 8.270 nan 0.000 0.494 110 I N 2.976 123.395 120.570 -0.251 0.000 2.519 110 I HA 0.131 4.301 4.170 0.000 0.000 0.287 110 I C 0.828 176.728 176.117 -0.361 0.000 1.047 110 I CA -0.159 60.853 61.300 -0.479 0.000 1.381 110 I CB 0.501 38.138 38.000 -0.606 0.000 1.417 110 I HN 0.469 nan 8.210 nan 0.000 0.540 111 H N 5.137 124.057 119.070 -0.250 0.000 2.690 111 H HA 0.433 4.989 4.556 0.000 0.000 0.368 111 H C -1.107 174.264 175.328 0.072 0.000 1.150 111 H CA -1.187 54.798 56.048 -0.105 0.000 1.174 111 H CB 1.386 31.150 29.762 0.003 0.000 1.684 111 H HN 0.452 nan 8.280 nan 0.000 0.538 112 K N 1.291 121.913 120.400 0.370 0.000 2.489 112 K HA 0.318 4.638 4.320 0.000 0.000 0.278 112 K C 0.253 176.909 176.600 0.093 0.000 1.000 112 K CA 1.603 57.953 56.287 0.104 0.000 1.012 112 K CB 0.374 32.913 32.500 0.065 0.000 0.903 112 K HN 0.990 nan 8.250 nan 0.000 0.485 113 G N 2.540 111.324 108.800 -0.027 0.000 2.346 113 G HA2 -0.056 3.904 3.960 0.000 0.000 0.294 113 G HA3 -0.056 3.904 3.960 0.000 0.000 0.294 113 G C -1.838 173.033 174.900 -0.049 0.000 1.294 113 G CA -0.869 44.234 45.100 0.005 0.000 0.962 113 G HN 0.545 nan 8.290 nan 0.000 0.508 114 D N 0.220 120.614 120.400 -0.010 0.000 2.269 114 D HA 0.780 5.420 4.640 0.000 0.000 0.244 114 D C 0.159 176.452 176.300 -0.011 0.000 0.992 114 D CA -0.186 53.799 54.000 -0.024 0.000 0.894 114 D CB 2.021 42.812 40.800 -0.015 0.000 1.248 114 D HN 0.479 nan 8.370 nan 0.000 0.468 115 R N 0.303 120.791 120.500 -0.021 0.000 2.837 115 R HA 0.588 4.928 4.340 0.000 0.000 0.271 115 R C -0.120 176.166 176.300 -0.024 0.000 0.993 115 R CA -0.689 55.405 56.100 -0.010 0.000 0.931 115 R CB 1.598 31.910 30.300 0.021 0.000 1.206 115 R HN 0.263 nan 8.270 nan 0.000 0.474 116 M N 0.781 120.354 119.600 -0.045 0.000 2.872 116 M HA 0.641 5.121 4.480 0.000 0.000 0.290 116 M C 0.819 177.118 176.300 -0.002 0.000 1.180 116 M CA -0.830 54.444 55.300 -0.043 0.000 0.839 116 M CB 0.949 33.486 32.600 -0.104 0.000 1.667 116 M HN 0.801 nan 8.290 nan 0.000 0.512 117 A N 0.252 123.077 122.820 0.009 0.000 5.726 117 A HA -0.241 4.079 4.320 0.000 0.000 0.383 117 A C 0.666 178.299 177.584 0.081 0.000 1.737 117 A CA 1.783 53.842 52.037 0.036 0.000 1.014 117 A CB -1.710 17.307 19.000 0.027 0.000 1.399 117 A HN 1.193 nan 8.150 nan 0.000 0.471 118 I N -2.643 117.977 120.570 0.083 0.000 5.965 118 I HA -0.236 3.934 4.170 0.000 0.000 0.126 118 I C -0.192 176.057 176.117 0.220 0.000 1.819 118 I CA 0.845 62.223 61.300 0.130 0.000 2.039 118 I CB -1.934 36.193 38.000 0.212 0.000 3.417 118 I HN 0.531 nan 8.210 nan 0.000 0.170 119 I N 0.677 121.328 120.570 0.135 0.000 2.827 119 I HA 0.239 4.409 4.170 0.000 0.000 0.298 119 I C 1.215 177.375 176.117 0.073 0.000 1.235 119 I CA -0.829 60.555 61.300 0.140 0.000 1.021 119 I CB 1.577 39.642 38.000 0.108 0.000 1.259 119 I HN 0.093 nan 8.210 nan 0.000 0.427 120 N N 3.530 122.270 118.700 0.066 0.000 2.080 120 N HA -0.018 4.722 4.740 0.000 0.000 0.189 120 N C 0.359 175.883 175.510 0.024 0.000 1.036 120 N CA 1.142 54.211 53.050 0.032 0.000 0.846 120 N CB 0.299 38.804 38.487 0.031 0.000 1.015 120 N HN 0.688 nan 8.380 nan 0.000 0.423 121 A N -1.694 121.144 122.820 0.030 0.000 2.506 121 A HA 0.443 4.763 4.320 0.000 0.000 0.305 121 A C 0.029 177.625 177.584 0.020 0.000 1.166 121 A CA 0.383 52.432 52.037 0.020 0.000 0.638 121 A CB 0.437 19.445 19.000 0.015 0.000 1.336 121 A HN 0.382 nan 8.150 nan 0.000 0.493 122 Q N -0.508 119.301 119.800 0.014 0.000 1.885 122 Q HA -0.296 4.044 4.340 0.000 0.000 0.356 122 Q C 0.491 176.496 176.000 0.007 0.000 0.719 122 Q CA 2.265 58.074 55.803 0.010 0.000 0.957 122 Q CB -1.148 27.595 28.738 0.009 0.000 2.506 122 Q HN 0.941 nan 8.270 nan 0.000 0.741 123 K N -0.064 120.338 120.400 0.003 0.000 2.397 123 K HA 0.063 4.384 4.320 0.000 0.000 0.265 123 K C -0.231 176.372 176.600 0.005 0.000 0.982 123 K CA 1.427 57.711 56.287 -0.004 0.000 0.931 123 K CB 0.383 32.871 32.500 -0.020 0.000 0.943 123 K HN 0.546 nan 8.250 nan 0.000 0.501 124 T N 0.078 114.632 114.554 -0.001 0.000 3.416 124 T HA 0.014 4.364 4.350 0.000 0.000 0.298 124 T C -0.941 173.757 174.700 -0.003 0.000 0.874 124 T CA -0.221 61.884 62.100 0.008 0.000 0.901 124 T CB 0.382 69.256 68.868 0.011 0.000 1.215 124 T HN 0.782 nan 8.240 nan 0.000 0.677 125 T N 0.834 115.378 114.554 -0.016 0.000 2.812 125 T HA 0.802 5.152 4.350 0.000 0.000 0.282 125 T C -0.582 174.093 174.700 -0.043 0.000 0.990 125 T CA -0.699 61.386 62.100 -0.025 0.000 0.960 125 T CB 1.319 70.174 68.868 -0.022 0.000 0.948 125 T HN 0.183 nan 8.240 nan 0.000 0.438 126 I N 2.632 123.174 120.570 -0.047 0.000 2.441 126 I HA 0.433 4.604 4.170 0.000 0.000 0.295 126 I C 0.014 176.089 176.117 -0.071 0.000 0.994 126 I CA -0.801 60.453 61.300 -0.075 0.000 1.144 126 I CB 2.234 40.182 38.000 -0.086 0.000 1.314 126 I HN 0.647 nan 8.210 nan 0.000 0.445 127 T N 4.860 119.362 114.554 -0.087 0.000 2.792 127 T HA 0.302 4.652 4.350 0.000 0.000 0.280 127 T C -0.502 174.119 174.700 -0.131 0.000 0.990 127 T CA -0.659 61.385 62.100 -0.092 0.000 0.960 127 T CB 1.166 69.990 68.868 -0.073 0.000 0.939 127 T HN 0.362 nan 8.240 nan 0.000 0.439 128 E N 3.114 123.218 120.200 -0.161 0.000 2.092 128 E HA 0.304 4.654 4.350 0.000 0.000 0.271 128 E C -0.086 176.354 176.600 -0.267 0.000 0.919 128 E CA -0.584 55.678 56.400 -0.229 0.000 0.760 128 E CB 1.461 31.003 29.700 -0.263 0.000 1.106 128 E HN 0.551 nan 8.360 nan 0.000 0.408 129 E N 1.349 121.305 120.200 -0.406 0.000 2.428 129 E HA -0.080 4.270 4.350 0.000 0.000 0.257 129 E C 0.908 177.219 176.600 -0.482 0.000 1.197 129 E CA 0.121 56.216 56.400 -0.509 0.000 0.974 129 E CB 0.501 29.643 29.700 -0.929 0.000 0.976 129 E HN 0.409 nan 8.360 nan 0.000 0.463 130 D N 0.276 120.488 120.400 -0.314 0.000 2.178 130 D HA -0.196 4.444 4.640 0.000 0.000 0.202 130 D C 1.434 177.679 176.300 -0.093 0.000 0.974 130 D CA 0.900 54.814 54.000 -0.143 0.000 0.841 130 D CB -0.556 40.216 40.800 -0.047 0.000 0.953 130 D HN 0.509 nan 8.370 nan 0.000 0.478 131 F N 0.140 120.097 119.950 0.012 0.000 2.699 131 F HA 0.320 4.847 4.527 0.000 0.000 0.298 131 F C 1.832 177.638 175.800 0.010 0.000 1.154 131 F CA -0.160 57.846 58.000 0.011 0.000 1.457 131 F CB -0.381 38.617 39.000 -0.003 0.000 1.106 131 F HN -0.194 nan 8.300 nan 0.000 0.585 132 R N -0.693 119.639 120.500 -0.280 0.000 2.265 132 R HA 0.017 4.357 4.340 0.000 0.000 0.194 132 R C 0.636 176.875 176.300 -0.102 0.000 0.931 132 R CA -0.044 55.957 56.100 -0.165 0.000 1.032 132 R CB -0.435 29.669 30.300 -0.327 0.000 0.980 132 R HN 0.315 nan 8.270 nan 0.000 0.497 133 H N 0.490 119.473 119.070 -0.146 0.000 3.034 133 H HA -0.056 4.500 4.556 0.000 0.000 0.324 133 H C 1.007 176.310 175.328 -0.041 0.000 1.015 133 H CA 1.971 57.967 56.048 -0.087 0.000 1.429 133 H CB 0.652 30.383 29.762 -0.052 0.000 1.429 133 H HN 0.508 nan 8.280 nan 0.000 0.585 134 G N 4.296 112.834 108.800 -0.438 0.000 2.199 134 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 134 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 134 G C 0.352 175.188 174.900 -0.106 0.000 0.982 134 G CA 0.293 45.269 45.100 -0.206 0.000 0.632 134 G HN 0.563 nan 8.290 nan 0.000 0.529 135 L N 0.843 121.998 121.223 -0.114 0.000 2.439 135 L HA 0.532 4.872 4.340 0.000 0.000 0.259 135 L C 1.358 178.168 176.870 -0.101 0.000 1.129 135 L CA -1.151 53.640 54.840 -0.082 0.000 0.803 135 L CB 0.776 42.797 42.059 -0.065 0.000 1.161 135 L HN 0.052 nan 8.230 nan 0.000 0.462 136 I N 0.795 121.310 120.570 -0.091 0.000 2.662 136 I HA -0.064 4.106 4.170 0.000 0.000 0.285 136 I C 0.613 176.692 176.117 -0.064 0.000 1.161 136 I CA 0.451 61.688 61.300 -0.106 0.000 1.415 136 I CB -0.075 37.775 38.000 -0.250 0.000 1.385 136 I HN 0.524 nan 8.210 nan 0.000 0.552 137 H N 4.415 123.408 119.070 -0.128 0.000 2.509 137 H HA 0.418 4.974 4.556 0.000 0.000 0.360 137 H C -0.265 175.059 175.328 -0.006 0.000 1.398 137 H CA -0.483 55.526 56.048 -0.064 0.000 1.429 137 H CB 0.992 30.722 29.762 -0.052 0.000 1.611 137 H HN 0.606 nan 8.280 nan 0.000 0.606 138 S N -0.414 115.528 115.700 0.403 0.000 2.579 138 S HA 0.380 4.850 4.470 0.000 0.000 0.272 138 S C -1.290 173.496 174.600 0.310 0.000 1.141 138 S CA -1.012 57.385 58.200 0.327 0.000 0.843 138 S CB 2.231 65.581 63.200 0.249 0.000 1.122 138 S HN 0.717 nan 8.310 nan 0.000 0.468 139 R N 0.008 120.616 120.500 0.180 0.000 2.930 139 R HA 0.703 5.043 4.340 0.000 0.000 0.257 139 R C -1.688 174.396 176.300 -0.361 0.000 1.107 139 R CA -0.917 55.108 56.100 -0.126 0.000 0.999 139 R CB 0.587 30.611 30.300 -0.459 0.000 1.209 139 R HN 0.458 nan 8.270 nan 0.000 0.486 140 D N 0.521 120.344 120.400 -0.961 0.000 2.336 140 D HA 0.295 4.935 4.640 0.000 0.000 0.249 140 D C -1.584 174.453 176.300 -0.437 0.000 1.213 140 D CA 0.140 53.415 54.000 -1.209 0.000 0.870 140 D CB 0.262 39.979 40.800 -1.805 0.000 1.076 140 D HN 0.406 nan 8.370 nan 0.000 0.483 141 F N 2.165 121.858 119.950 -0.430 0.000 2.654 141 F HA 0.467 4.994 4.527 0.000 0.000 0.314 141 F C 0.736 176.418 175.800 -0.196 0.000 1.116 141 F CA 0.211 58.045 58.000 -0.275 0.000 1.017 141 F CB 1.657 40.526 39.000 -0.218 0.000 1.285 141 F HN 0.457 nan 8.300 nan 0.000 0.448 142 G N 2.157 110.466 108.800 -0.819 0.000 2.176 142 G HA2 0.105 4.065 3.960 0.000 0.000 0.253 142 G HA3 0.105 4.065 3.960 0.000 0.000 0.253 142 G C 1.203 175.896 174.900 -0.345 0.000 0.979 142 G CA 0.728 45.506 45.100 -0.536 0.000 0.641 142 G HN 2.347 nan 8.290 nan 0.000 0.530 143 G N -0.891 107.724 108.800 -0.309 0.000 2.168 143 G HA2 0.065 4.025 3.960 0.000 0.000 0.257 143 G HA3 0.065 4.025 3.960 0.000 0.000 0.257 143 G C 0.701 175.531 174.900 -0.116 0.000 0.997 143 G CA 1.594 46.570 45.100 -0.207 0.000 0.708 143 G HN 2.440 nan 8.290 nan 0.000 0.520 144 T N -2.311 112.192 114.554 -0.085 0.000 2.897 144 T HA 0.547 4.897 4.350 0.000 0.000 0.294 144 T C 1.330 176.075 174.700 0.075 0.000 1.004 144 T CA 0.349 62.444 62.100 -0.009 0.000 1.106 144 T CB 2.199 71.068 68.868 0.002 0.000 0.949 144 T HN 0.351 nan 8.240 nan 0.000 0.520 145 K N 1.241 121.692 120.400 0.084 0.000 2.032 145 K HA -0.113 4.207 4.320 0.000 0.000 0.209 145 K C 0.780 177.499 176.600 0.198 0.000 1.048 145 K CA 1.177 57.540 56.287 0.126 0.000 0.927 145 K CB -0.025 32.521 32.500 0.077 0.000 0.712 145 K HN 0.473 nan 8.250 nan 0.000 0.441 146 K N 0.740 121.233 120.400 0.155 0.000 2.258 146 K HA 0.036 4.356 4.320 0.000 0.000 0.284 146 K C -1.445 175.334 176.600 0.298 0.000 1.051 146 K CA -0.360 56.024 56.287 0.162 0.000 0.923 146 K CB 0.427 32.972 32.500 0.074 0.000 1.046 146 K HN 0.051 nan 8.250 nan 0.000 0.474 147 W N 5.394 126.687 121.300 -0.012 0.000 2.529 147 W HA 0.193 4.854 4.660 0.000 0.000 0.319 147 W C 0.796 177.309 176.519 -0.011 0.000 1.362 147 W CA -0.430 56.913 57.345 -0.003 0.000 1.348 147 W CB 0.051 29.518 29.460 0.012 0.000 1.403 147 W HN 0.641 nan 8.180 nan 0.000 0.519 148 R N 0.072 120.661 120.500 0.149 0.000 2.566 148 R HA 0.226 4.566 4.340 0.000 0.000 0.388 148 R C -0.118 176.194 176.300 0.019 0.000 0.989 148 R CA -0.345 55.779 56.100 0.041 0.000 1.164 148 R CB -0.224 30.024 30.300 -0.086 0.000 1.459 148 R HN 0.026 nan 8.270 nan 0.000 0.553 149 T N 1.839 116.437 114.554 0.074 0.000 2.723 149 T HA 0.260 4.610 4.350 0.000 0.000 0.297 149 T C -0.011 174.781 174.700 0.153 0.000 0.925 149 T CA -0.192 61.960 62.100 0.086 0.000 1.030 149 T CB 0.436 69.363 68.868 0.099 0.000 0.905 149 T HN 0.250 nan 8.240 nan 0.000 0.502 150 C N 4.531 123.882 119.300 0.086 0.000 2.459 150 C HA 0.753 5.213 4.460 0.000 0.000 0.374 150 C C -0.186 175.042 174.990 0.397 0.000 1.241 150 C CA -0.897 58.163 59.018 0.070 0.000 2.352 150 C CB -0.908 26.560 27.740 -0.454 0.000 2.490 150 C HN 0.934 nan 8.230 nan 0.000 0.583 151 Y N -1.370 119.124 120.300 0.323 0.000 2.624 151 Y HA 0.602 5.153 4.550 0.000 0.000 0.334 151 Y C -0.327 175.767 175.900 0.323 0.000 1.155 151 Y CA -1.308 56.983 58.100 0.319 0.000 1.046 151 Y CB 0.595 39.090 38.460 0.057 0.000 1.316 151 Y HN 0.589 nan 8.280 nan 0.000 0.457 152 T N 0.666 115.301 114.554 0.135 0.000 3.254 152 T HA 0.694 5.044 4.350 0.000 0.000 0.385 152 T C 0.622 175.365 174.700 0.071 0.000 1.528 152 T CA 0.048 62.126 62.100 -0.036 0.000 1.212 152 T CB 0.009 68.743 68.868 -0.224 0.000 1.145 152 T HN 2.178 nan 8.240 nan 0.000 0.631 153 A N 3.848 126.779 122.820 0.184 0.000 5.391 153 A HA -0.259 4.061 4.320 0.000 0.000 0.315 153 A C 1.264 178.959 177.584 0.185 0.000 1.874 153 A CA 1.361 53.535 52.037 0.229 0.000 0.714 153 A CB -1.757 17.293 19.000 0.082 0.000 1.335 153 A HN 1.019 nan 8.150 nan 0.000 0.382 154 D N 0.183 120.617 120.400 0.055 0.000 2.388 154 D HA 0.516 5.157 4.640 0.000 0.000 0.221 154 D C 0.277 176.555 176.300 -0.036 0.000 1.133 154 D CA 1.028 55.026 54.000 -0.004 0.000 0.831 154 D CB -0.127 40.661 40.800 -0.021 0.000 0.962 154 D HN 1.599 nan 8.370 nan 0.000 0.502 155 A N 0.032 122.834 122.820 -0.031 0.000 3.234 155 A HA 0.346 4.666 4.320 0.000 0.000 0.247 155 A C 1.205 178.777 177.584 -0.019 0.000 0.938 155 A CA -0.491 51.515 52.037 -0.052 0.000 1.039 155 A CB 0.016 18.933 19.000 -0.139 0.000 1.197 155 A HN 0.016 nan 8.150 nan 0.000 0.498 156 T N -0.052 114.494 114.554 -0.014 0.000 2.652 156 T HA -0.133 4.217 4.350 0.000 0.000 0.267 156 T C 2.166 176.843 174.700 -0.038 0.000 1.039 156 T CA 2.371 64.454 62.100 -0.028 0.000 1.153 156 T CB -0.225 68.682 68.868 0.064 0.000 0.863 156 T HN 0.701 nan 8.240 nan 0.000 0.428 157 G N 1.022 109.818 108.800 -0.007 0.000 2.440 157 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 157 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 157 G C 1.382 176.288 174.900 0.010 0.000 1.154 157 G CA 1.103 46.204 45.100 0.002 0.000 0.767 157 G HN 0.616 nan 8.290 nan 0.000 0.552 158 H N 1.508 120.524 119.070 -0.090 0.000 2.293 158 H HA -0.150 4.406 4.556 0.000 0.000 0.300 158 H C 2.706 177.931 175.328 -0.172 0.000 1.082 158 H CA 2.400 58.368 56.048 -0.133 0.000 1.308 158 H CB -0.522 29.096 29.762 -0.240 0.000 1.375 158 H HN 0.435 nan 8.280 nan 0.000 0.495 159 T N -1.368 113.065 114.554 -0.201 0.000 2.867 159 T HA -0.094 4.257 4.350 0.000 0.000 0.268 159 T C 2.388 176.983 174.700 -0.175 0.000 1.057 159 T CA 1.346 63.295 62.100 -0.252 0.000 1.136 159 T CB -0.394 68.346 68.868 -0.214 0.000 0.874 159 T HN 0.239 nan 8.240 nan 0.000 0.466 160 M N 0.190 119.702 119.600 -0.147 0.000 2.077 160 M HA 0.104 4.584 4.480 0.000 0.000 0.261 160 M C 2.311 178.632 176.300 0.036 0.000 1.070 160 M CA 1.343 56.609 55.300 -0.058 0.000 1.125 160 M CB -0.510 32.082 32.600 -0.015 0.000 1.339 160 M HN 0.235 nan 8.290 nan 0.000 0.409 161 L N -0.051 121.198 121.223 0.044 0.000 2.012 161 L HA -0.177 4.164 4.340 0.000 0.000 0.210 161 L C 2.067 178.993 176.870 0.094 0.000 1.073 161 L CA 1.986 56.873 54.840 0.079 0.000 0.748 161 L CB -0.754 41.366 42.059 0.101 0.000 0.891 161 L HN 0.099 nan 8.230 nan 0.000 0.431 162 F N -0.102 119.723 119.950 -0.208 0.000 2.126 162 F HA -0.191 4.337 4.527 0.000 0.000 0.299 162 F C 2.512 178.242 175.800 -0.116 0.000 1.096 162 F CA 1.211 59.093 58.000 -0.197 0.000 1.255 162 F CB -1.352 37.463 39.000 -0.307 0.000 0.997 162 F HN 0.210 nan 8.300 nan 0.000 0.479 163 A N -0.302 122.581 122.820 0.104 0.000 1.902 163 A HA -0.118 4.202 4.320 0.000 0.000 0.217 163 A C 2.365 179.979 177.584 0.050 0.000 1.181 163 A CA 1.935 54.024 52.037 0.087 0.000 0.623 163 A CB -1.187 17.907 19.000 0.158 0.000 0.818 163 A HN 0.170 nan 8.150 nan 0.000 0.443 164 V N -0.236 119.739 119.914 0.101 0.000 2.427 164 V HA -0.176 3.944 4.120 0.000 0.000 0.248 164 V C 2.970 179.031 176.094 -0.055 0.000 1.051 164 V CA 1.735 64.081 62.300 0.077 0.000 1.048 164 V CB -1.204 30.709 31.823 0.149 0.000 0.666 164 V HN 0.597 nan 8.190 nan 0.000 0.456 165 A N 0.475 123.249 122.820 -0.078 0.000 1.898 165 A HA -0.176 4.144 4.320 0.000 0.000 0.216 165 A C 2.082 179.572 177.584 -0.158 0.000 1.181 165 A CA 1.762 53.718 52.037 -0.135 0.000 0.620 165 A CB -0.594 18.280 19.000 -0.210 0.000 0.819 165 A HN 0.555 nan 8.150 nan 0.000 0.442 166 N N 0.176 118.781 118.700 -0.157 0.000 2.166 166 N HA -0.119 4.621 4.740 0.000 0.000 0.186 166 N C 1.548 176.937 175.510 -0.202 0.000 1.019 166 N CA 1.241 54.197 53.050 -0.157 0.000 0.856 166 N CB -0.309 38.109 38.487 -0.115 0.000 0.993 166 N HN 0.434 nan 8.380 nan 0.000 0.426 167 E N 0.428 120.454 120.200 -0.291 0.000 2.110 167 E HA -0.078 4.272 4.350 0.000 0.000 0.193 167 E C 2.114 178.551 176.600 -0.272 0.000 0.988 167 E CA 0.388 56.533 56.400 -0.426 0.000 0.804 167 E CB -0.421 28.795 29.700 -0.806 0.000 0.745 167 E HN 0.333 nan 8.360 nan 0.000 0.458 168 C N 0.508 119.692 119.300 -0.193 0.000 2.429 168 C HA -0.075 4.385 4.460 0.000 0.000 0.277 168 C C 2.843 177.767 174.990 -0.109 0.000 1.262 168 C CA 0.344 59.287 59.018 -0.124 0.000 1.733 168 C CB -1.100 26.585 27.740 -0.091 0.000 2.010 168 C HN 0.370 nan 8.230 nan 0.000 0.483 169 L N 0.732 121.884 121.223 -0.118 0.000 2.046 169 L HA -0.179 4.161 4.340 0.000 0.000 0.208 169 L C 2.687 179.501 176.870 -0.094 0.000 1.077 169 L CA 1.617 56.399 54.840 -0.097 0.000 0.747 169 L CB -0.750 41.249 42.059 -0.100 0.000 0.896 169 L HN 0.387 nan 8.230 nan 0.000 0.432 170 K N 0.801 121.129 120.400 -0.120 0.000 2.063 170 K HA -0.189 4.131 4.320 0.000 0.000 0.208 170 K C 1.959 178.504 176.600 -0.093 0.000 1.048 170 K CA 1.461 57.680 56.287 -0.112 0.000 0.928 170 K CB -0.105 32.302 32.500 -0.154 0.000 0.713 170 K HN 0.282 nan 8.250 nan 0.000 0.442 171 L N -0.310 120.852 121.223 -0.101 0.000 2.552 171 L HA 0.086 4.426 4.340 0.000 0.000 0.227 171 L C 1.059 177.898 176.870 -0.051 0.000 1.146 171 L CA 0.507 55.304 54.840 -0.072 0.000 0.858 171 L CB -0.033 41.982 42.059 -0.074 0.000 0.969 171 L HN 0.572 nan 8.230 nan 0.000 0.451 172 G N 0.412 109.180 108.800 -0.052 0.000 2.160 172 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 172 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 172 G C 0.199 175.082 174.900 -0.028 0.000 1.022 172 G CA 0.008 45.086 45.100 -0.037 0.000 0.741 172 G HN 0.090 nan 8.290 nan 0.000 0.508 173 V N 0.564 120.457 119.914 -0.035 0.000 2.763 173 V HA 0.395 4.515 4.120 0.000 0.000 0.306 173 V C 1.344 177.427 176.094 -0.017 0.000 1.059 173 V CA 0.896 63.182 62.300 -0.023 0.000 1.138 173 V CB 1.707 33.513 31.823 -0.029 0.000 0.940 173 V HN 0.650 nan 8.190 nan 0.000 0.489 174 S N 5.921 121.620 115.700 -0.001 0.000 2.400 174 S HA 0.434 4.904 4.470 0.000 0.000 0.295 174 S C -0.365 174.238 174.600 0.005 0.000 1.113 174 S CA -0.628 57.578 58.200 0.009 0.000 1.064 174 S CB -0.434 62.784 63.200 0.031 0.000 0.990 174 S HN 0.484 nan 8.310 nan 0.000 0.502 175 I N 5.340 125.904 120.570 -0.009 0.000 2.304 175 I HA 0.271 4.441 4.170 0.000 0.000 0.291 175 I C 0.068 176.179 176.117 -0.011 0.000 1.018 175 I CA -0.269 61.019 61.300 -0.020 0.000 1.260 175 I CB 1.217 39.193 38.000 -0.041 0.000 1.390 175 I HN 0.532 nan 8.210 nan 0.000 0.475 176 Q N 5.906 125.700 119.800 -0.010 0.000 2.413 176 Q HA 0.205 4.545 4.340 0.000 0.000 0.258 176 Q C -0.871 175.115 176.000 -0.024 0.000 1.037 176 Q CA -0.866 54.937 55.803 0.000 0.000 0.764 176 Q CB 1.818 30.578 28.738 0.036 0.000 1.217 176 Q HN 0.588 nan 8.270 nan 0.000 0.490 177 D N 1.251 121.641 120.400 -0.017 0.000 2.466 177 D HA 0.191 4.831 4.640 0.000 0.000 0.262 177 D C -0.069 176.226 176.300 -0.007 0.000 1.177 177 D CA -0.576 53.412 54.000 -0.020 0.000 1.035 177 D CB 0.714 41.501 40.800 -0.021 0.000 1.105 177 D HN 0.451 nan 8.370 nan 0.000 0.551 178 R N -1.754 118.743 120.500 -0.004 0.000 3.516 178 R HA -0.222 4.118 4.340 0.000 0.000 0.271 178 R C -0.745 175.563 176.300 0.013 0.000 1.098 178 R CA 0.729 56.835 56.100 0.010 0.000 0.732 178 R CB -1.586 28.725 30.300 0.019 0.000 1.152 178 R HN 0.387 nan 8.270 nan 0.000 0.455 179 K N 0.962 121.356 120.400 -0.009 0.000 2.471 179 K HA 0.312 4.632 4.320 0.000 0.000 0.252 179 K C -1.115 175.459 176.600 -0.043 0.000 0.938 179 K CA -0.654 55.617 56.287 -0.027 0.000 0.796 179 K CB 1.615 34.072 32.500 -0.073 0.000 1.161 179 K HN 0.204 nan 8.250 nan 0.000 0.425 180 E N 2.543 122.730 120.200 -0.022 0.000 2.199 180 E HA 0.590 4.940 4.350 0.000 0.000 0.265 180 E C -1.311 175.265 176.600 -0.041 0.000 0.882 180 E CA -0.991 55.402 56.400 -0.012 0.000 0.759 180 E CB 1.427 31.166 29.700 0.066 0.000 1.148 180 E HN 0.671 nan 8.360 nan 0.000 0.412 181 A N 5.261 128.047 122.820 -0.057 0.000 2.347 181 A HA 0.281 4.602 4.320 0.000 0.000 0.287 181 A C 0.753 178.317 177.584 -0.033 0.000 1.199 181 A CA -0.328 51.672 52.037 -0.062 0.000 0.851 181 A CB -0.393 18.561 19.000 -0.076 0.000 1.118 181 A HN 0.747 nan 8.150 nan 0.000 0.525 182 I N -0.517 120.028 120.570 -0.042 0.000 4.139 182 I HA 0.633 4.803 4.170 0.000 0.000 0.335 182 I C 0.498 176.606 176.117 -0.015 0.000 1.327 182 I CA 0.328 61.598 61.300 -0.050 0.000 1.112 182 I CB 0.204 38.100 38.000 -0.173 0.000 1.058 182 I HN 0.550 nan 8.210 nan 0.000 0.396 183 A N 1.287 124.106 122.820 -0.003 0.000 2.599 183 A HA 0.726 5.046 4.320 0.000 0.000 0.294 183 A C -1.563 176.014 177.584 -0.012 0.000 1.055 183 A CA -0.527 51.524 52.037 0.023 0.000 0.683 183 A CB 1.090 20.147 19.000 0.095 0.000 1.278 183 A HN 0.191 nan 8.150 nan 0.000 0.412 184 L N 1.695 122.902 121.223 -0.026 0.000 2.317 184 L HA 0.541 4.881 4.340 0.000 0.000 0.281 184 L C -0.530 176.170 176.870 -0.283 0.000 1.024 184 L CA -0.581 54.202 54.840 -0.094 0.000 0.810 184 L CB 1.608 43.626 42.059 -0.068 0.000 1.240 184 L HN 0.614 nan 8.230 nan 0.000 0.427 185 I N 2.836 123.155 120.570 -0.419 0.000 2.371 185 I HA 0.237 4.407 4.170 0.000 0.000 0.290 185 I C -0.309 175.540 176.117 -0.447 0.000 1.028 185 I CA -0.170 60.601 61.300 -0.881 0.000 1.345 185 I CB 0.497 38.228 38.000 -0.448 0.000 1.407 185 I HN 0.687 nan 8.210 nan 0.000 0.501 186 H N 4.006 122.750 119.070 -0.543 0.000 3.037 186 H HA 0.716 5.272 4.556 0.000 0.000 0.355 186 H C -1.307 174.048 175.328 0.045 0.000 1.263 186 H CA -0.937 54.969 56.048 -0.235 0.000 1.129 186 H CB 1.599 31.252 29.762 -0.181 0.000 1.861 186 H HN 0.523 nan 8.280 nan 0.000 0.546 187 Q N 0.820 120.634 119.800 0.024 0.000 2.438 187 Q HA 0.199 4.539 4.340 0.000 0.000 0.272 187 Q C -1.292 174.793 176.000 0.142 0.000 0.994 187 Q CA -0.623 55.272 55.803 0.154 0.000 0.887 187 Q CB 1.597 30.531 28.738 0.326 0.000 1.432 187 Q HN 0.945 nan 8.270 nan 0.000 0.392 188 D N 2.310 122.795 120.400 0.142 0.000 2.708 188 D HA -0.215 4.425 4.640 0.000 0.000 0.236 188 D C 0.606 176.951 176.300 0.074 0.000 1.146 188 D CA 1.807 55.873 54.000 0.111 0.000 0.662 188 D CB -1.302 39.574 40.800 0.126 0.000 1.059 188 D HN 1.107 nan 8.370 nan 0.000 0.428 189 G N -0.847 107.996 108.800 0.072 0.000 2.153 189 G HA2 -0.374 3.586 3.960 0.000 0.000 0.252 189 G HA3 -0.374 3.586 3.960 0.000 0.000 0.252 189 G C 0.256 175.125 174.900 -0.053 0.000 0.994 189 G CA 0.976 46.083 45.100 0.012 0.000 0.698 189 G HN 0.468 nan 8.290 nan 0.000 0.521 190 K N -0.719 119.608 120.400 -0.122 0.000 2.316 190 K HA 0.639 4.959 4.320 0.000 0.000 0.251 190 K C -0.203 176.076 176.600 -0.536 0.000 0.934 190 K CA -0.502 55.609 56.287 -0.294 0.000 0.802 190 K CB 1.967 34.285 32.500 -0.302 0.000 1.171 190 K HN 0.322 nan 8.250 nan 0.000 0.426 191 C N 4.108 123.173 119.300 -0.391 0.000 2.307 191 C HA 0.444 4.905 4.460 0.000 0.000 0.340 191 C C -0.118 174.702 174.990 -0.284 0.000 1.275 191 C CA -0.357 58.480 59.018 -0.302 0.000 1.811 191 C CB -0.803 26.862 27.740 -0.124 0.000 2.372 191 C HN 0.877 nan 8.230 nan 0.000 0.531 192 Y N 4.345 124.666 120.300 0.036 0.000 2.531 192 Y HA 0.471 5.021 4.550 0.000 0.000 0.249 192 Y C 1.294 177.208 175.900 0.023 0.000 1.168 192 Y CA 0.383 58.509 58.100 0.043 0.000 1.226 192 Y CB -0.131 38.346 38.460 0.030 0.000 1.177 192 Y HN 1.082 nan 8.280 nan 0.000 0.527 193 G N -0.104 108.757 108.800 0.101 0.000 2.302 193 G HA2 0.465 4.426 3.960 0.000 0.000 0.264 193 G HA3 0.465 4.426 3.960 0.000 0.000 0.264 193 G C -1.686 173.220 174.900 0.010 0.000 1.335 193 G CA -0.375 44.770 45.100 0.076 0.000 0.982 193 G HN 0.405 nan 8.290 nan 0.000 0.473 194 A N -1.450 121.394 122.820 0.040 0.000 2.539 194 A HA 0.836 5.156 4.320 0.000 0.000 0.296 194 A C -0.797 176.822 177.584 0.060 0.000 1.073 194 A CA -0.269 51.772 52.037 0.005 0.000 0.700 194 A CB 1.916 20.904 19.000 -0.020 0.000 1.296 194 A HN 1.775 nan 8.150 nan 0.000 0.405 195 V N 1.483 121.420 119.914 0.037 0.000 2.465 195 V HA 0.487 4.607 4.120 0.000 0.000 0.279 195 V C -0.228 175.900 176.094 0.057 0.000 1.045 195 V CA -0.225 62.125 62.300 0.083 0.000 0.938 195 V CB 1.223 33.102 31.823 0.093 0.000 0.986 195 V HN 0.645 nan 8.190 nan 0.000 0.467 196 V N 5.580 125.555 119.914 0.101 0.000 2.680 196 V HA 0.564 4.684 4.120 0.000 0.000 0.309 196 V C -0.068 176.057 176.094 0.052 0.000 1.052 196 V CA -0.922 61.403 62.300 0.041 0.000 0.908 196 V CB 2.087 33.907 31.823 -0.005 0.000 1.001 196 V HN 0.882 nan 8.190 nan 0.000 0.431 197 R N 2.410 122.914 120.500 0.006 0.000 2.338 197 R HA 0.336 4.676 4.340 0.000 0.000 0.317 197 R C -0.684 175.643 176.300 0.045 0.000 0.968 197 R CA -0.558 55.551 56.100 0.015 0.000 0.849 197 R CB 1.120 31.395 30.300 -0.043 0.000 1.128 197 R HN 0.804 nan 8.270 nan 0.000 0.448 198 D N 5.539 125.978 120.400 0.066 0.000 2.338 198 D HA 0.022 4.662 4.640 0.000 0.000 0.255 198 D C 1.201 177.544 176.300 0.072 0.000 1.237 198 D CA -0.006 54.036 54.000 0.069 0.000 0.883 198 D CB 0.996 41.842 40.800 0.076 0.000 1.087 198 D HN 0.647 nan 8.370 nan 0.000 0.485 199 L N 3.363 124.627 121.223 0.068 0.000 2.191 199 L HA -0.169 4.171 4.340 0.000 0.000 0.212 199 L C 2.135 179.052 176.870 0.077 0.000 1.103 199 L CA 0.535 55.421 54.840 0.076 0.000 0.769 199 L CB -0.121 41.975 42.059 0.061 0.000 0.908 199 L HN 0.352 nan 8.230 nan 0.000 0.438 200 V N -0.733 119.225 119.914 0.073 0.000 2.300 200 V HA -0.173 3.947 4.120 0.000 0.000 0.241 200 V C 2.576 178.737 176.094 0.112 0.000 1.034 200 V CA 2.154 64.504 62.300 0.082 0.000 1.021 200 V CB -0.593 31.264 31.823 0.058 0.000 0.662 200 V HN 0.593 nan 8.190 nan 0.000 0.458 201 T N -2.648 111.958 114.554 0.086 0.000 3.054 201 T HA 0.262 4.612 4.350 0.000 0.000 0.259 201 T C 1.631 176.399 174.700 0.113 0.000 1.092 201 T CA 1.194 63.341 62.100 0.079 0.000 1.121 201 T CB 0.589 69.480 68.868 0.039 0.000 0.912 201 T HN 1.033 nan 8.240 nan 0.000 0.489 202 G N 1.464 110.327 108.800 0.106 0.000 2.176 202 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 202 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 202 G C -0.280 174.661 174.900 0.068 0.000 0.979 202 G CA 0.019 45.177 45.100 0.097 0.000 0.641 202 G HN 0.603 nan 8.290 nan 0.000 0.530 203 D N 0.754 121.192 120.400 0.062 0.000 2.423 203 D HA 0.335 4.976 4.640 0.000 0.000 0.238 203 D C 0.840 177.173 176.300 0.056 0.000 1.142 203 D CA 0.287 54.319 54.000 0.053 0.000 0.884 203 D CB 0.812 41.642 40.800 0.050 0.000 1.199 203 D HN 0.119 nan 8.370 nan 0.000 0.438 204 I N 2.988 123.588 120.570 0.050 0.000 2.339 204 I HA 0.363 4.534 4.170 0.000 0.000 0.290 204 I C 0.379 176.539 176.117 0.072 0.000 0.994 204 I CA -0.429 60.903 61.300 0.055 0.000 1.191 204 I CB 0.635 38.661 38.000 0.043 0.000 1.343 204 I HN 0.162 nan 8.210 nan 0.000 0.458 205 I N 4.502 125.138 120.570 0.111 0.000 2.647 205 I HA 0.603 4.773 4.170 0.000 0.000 0.295 205 I C 0.056 176.273 176.117 0.166 0.000 1.078 205 I CA -0.829 60.541 61.300 0.116 0.000 1.048 205 I CB 2.315 40.403 38.000 0.147 0.000 1.239 205 I HN 0.594 nan 8.210 nan 0.000 0.421 206 A N 4.911 127.782 122.820 0.085 0.000 2.260 206 A HA 0.650 4.970 4.320 0.000 0.000 0.308 206 A C -1.476 176.143 177.584 0.059 0.000 1.254 206 A CA -0.151 51.951 52.037 0.109 0.000 0.874 206 A CB 0.035 19.079 19.000 0.073 0.000 1.153 206 A HN 0.541 nan 8.150 nan 0.000 0.527 207 Y N 2.217 122.527 120.300 0.017 0.000 2.369 207 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 207 Y C 0.469 176.373 175.900 0.006 0.000 0.961 207 Y CA -0.563 57.541 58.100 0.008 0.000 1.186 207 Y CB 1.702 40.158 38.460 -0.006 0.000 1.139 207 Y HN 0.622 nan 8.280 nan 0.000 0.494 208 V N 0.883 120.851 119.914 0.089 0.000 2.547 208 V HA 1.037 5.157 4.120 0.000 0.000 0.299 208 V C -0.296 175.767 176.094 -0.051 0.000 1.040 208 V CA -0.789 61.562 62.300 0.085 0.000 0.913 208 V CB 1.246 33.151 31.823 0.136 0.000 0.992 208 V HN 0.816 nan 8.190 nan 0.000 0.449 209 A N 3.282 126.097 122.820 -0.008 0.000 2.610 209 A HA 0.655 4.975 4.320 0.000 0.000 0.291 209 A C 0.286 177.909 177.584 0.065 0.000 1.086 209 A CA -0.650 51.307 52.037 -0.133 0.000 0.677 209 A CB 1.573 20.524 19.000 -0.082 0.000 1.278 209 A HN 0.802 nan 8.150 nan 0.000 0.414 210 K N -0.049 120.374 120.400 0.038 0.000 2.288 210 K HA 0.179 4.499 4.320 0.000 0.000 0.201 210 K C 0.798 177.559 176.600 0.269 0.000 1.048 210 K CA 1.178 57.547 56.287 0.136 0.000 0.956 210 K CB 0.198 32.719 32.500 0.036 0.000 0.746 210 K HN 0.796 nan 8.250 nan 0.000 0.461 211 G N -0.036 108.899 108.800 0.225 0.000 2.706 211 G HA2 0.379 4.339 3.960 0.000 0.000 0.297 211 G HA3 0.379 4.339 3.960 0.000 0.000 0.297 211 G C -1.329 173.855 174.900 0.473 0.000 1.403 211 G CA -0.402 44.950 45.100 0.420 0.000 0.954 211 G HN -0.164 nan 8.290 nan 0.000 0.500 212 T N 1.211 116.058 114.554 0.488 0.000 2.848 212 T HA 0.557 4.907 4.350 0.000 0.000 0.285 212 T C -0.822 173.925 174.700 0.078 0.000 0.995 212 T CA -0.337 61.927 62.100 0.274 0.000 0.970 212 T CB 1.543 70.485 68.868 0.123 0.000 0.976 212 T HN 0.499 nan 8.240 nan 0.000 0.441 213 L N 4.456 125.561 121.223 -0.197 0.000 2.333 213 L HA 0.672 5.012 4.340 0.000 0.000 0.280 213 L C -1.162 175.573 176.870 -0.224 0.000 1.004 213 L CA -0.866 53.720 54.840 -0.424 0.000 0.820 213 L CB 0.845 42.277 42.059 -1.045 0.000 1.247 213 L HN 0.644 nan 8.230 nan 0.000 0.416 214 I N 5.349 125.820 120.570 -0.166 0.000 2.312 214 I HA 0.426 4.596 4.170 0.000 0.000 0.290 214 I C 0.183 176.227 176.117 -0.122 0.000 1.008 214 I CA -0.252 60.975 61.300 -0.122 0.000 1.226 214 I CB 1.684 39.627 38.000 -0.095 0.000 1.371 214 I HN 0.751 nan 8.210 nan 0.000 0.468 215 A N 3.715 126.471 122.820 -0.106 0.000 3.297 215 A HA 0.290 4.610 4.320 0.000 0.000 0.304 215 A C 0.737 178.284 177.584 -0.062 0.000 0.963 215 A CA -0.389 51.595 52.037 -0.089 0.000 0.935 215 A CB -0.324 18.619 19.000 -0.096 0.000 1.093 215 A HN 0.733 nan 8.150 nan 0.000 0.480 216 T N -2.418 112.102 114.554 -0.057 0.000 3.144 216 T HA 0.468 4.818 4.350 0.000 0.000 0.249 216 T C 1.167 175.844 174.700 -0.039 0.000 1.089 216 T CA 0.759 62.833 62.100 -0.043 0.000 0.989 216 T CB -0.295 68.548 68.868 -0.041 0.000 0.992 216 T HN 2.078 nan 8.240 nan 0.000 0.540 217 G N 0.298 109.071 108.800 -0.045 0.000 2.632 217 G HA2 0.199 4.159 3.960 0.000 0.000 0.224 217 G HA3 0.199 4.159 3.960 0.000 0.000 0.224 217 G C 0.105 174.938 174.900 -0.111 0.000 1.341 217 G CA -0.564 44.498 45.100 -0.064 0.000 0.880 217 G HN 0.909 nan 8.290 nan 0.000 0.566 218 G N -1.771 106.910 108.800 -0.199 0.000 2.543 218 G HA2 0.671 4.631 3.960 0.000 0.000 0.290 218 G HA3 0.671 4.631 3.960 0.000 0.000 0.290 218 G C 0.179 174.959 174.900 -0.201 0.000 1.310 218 G CA 0.397 45.297 45.100 -0.335 0.000 1.025 218 G HN 1.768 nan 8.290 nan 0.000 0.502 219 Y N -2.128 118.075 120.300 -0.161 0.000 2.713 219 Y HA 0.475 5.025 4.550 0.000 0.000 0.269 219 Y C 1.630 177.493 175.900 -0.061 0.000 1.106 219 Y CA -0.698 57.340 58.100 -0.103 0.000 1.174 219 Y CB -0.019 38.391 38.460 -0.084 0.000 1.186 219 Y HN 0.472 nan 8.280 nan 0.000 0.555 220 G N 1.390 110.063 108.800 -0.212 0.000 2.450 220 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 220 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 220 G C 1.630 176.563 174.900 0.057 0.000 1.130 220 G CA 0.434 45.460 45.100 -0.123 0.000 0.760 220 G HN 0.218 nan 8.290 nan 0.000 0.557 221 R N 0.751 121.260 120.500 0.015 0.000 2.357 221 R HA 0.006 4.346 4.340 0.000 0.000 0.202 221 R C 2.296 178.638 176.300 0.071 0.000 1.047 221 R CA 0.449 56.571 56.100 0.036 0.000 1.034 221 R CB -0.875 29.422 30.300 -0.004 0.000 0.875 221 R HN 0.774 nan 8.270 nan 0.000 0.473 222 I N -3.604 117.027 120.570 0.102 0.000 3.111 222 I HA -0.006 4.164 4.170 0.000 0.000 0.272 222 I C 0.066 176.140 176.117 -0.071 0.000 1.268 222 I CA 0.350 61.653 61.300 0.006 0.000 1.467 222 I CB -0.238 37.742 38.000 -0.033 0.000 1.087 222 I HN -0.215 nan 8.210 nan 0.000 0.467 223 Y N 1.631 121.953 120.300 0.037 0.000 2.376 223 Y HA 0.295 4.845 4.550 0.000 0.000 0.325 223 Y C 1.512 177.436 175.900 0.040 0.000 1.199 223 Y CA -0.531 57.600 58.100 0.052 0.000 1.206 223 Y CB 1.359 39.843 38.460 0.041 0.000 1.229 223 Y HN -0.172 nan 8.280 nan 0.000 0.480 224 K N 1.080 121.611 120.400 0.218 0.000 2.062 224 K HA -0.015 4.305 4.320 0.000 0.000 0.205 224 K C -0.539 176.133 176.600 0.120 0.000 1.051 224 K CA 0.939 57.309 56.287 0.137 0.000 0.941 224 K CB -0.040 32.537 32.500 0.128 0.000 0.719 224 K HN 0.726 nan 8.250 nan 0.000 0.440 225 N N 0.617 119.418 118.700 0.168 0.000 2.437 225 N HA 0.091 4.831 4.740 0.000 0.000 0.259 225 N C -1.249 174.307 175.510 0.077 0.000 0.983 225 N CA -0.311 52.809 53.050 0.117 0.000 0.937 225 N CB 1.842 40.433 38.487 0.173 0.000 1.122 225 N HN 0.029 nan 8.380 nan 0.000 0.499 226 T N -0.944 113.621 114.554 0.018 0.000 2.853 226 T HA 0.213 4.563 4.350 0.000 0.000 0.311 226 T C 0.838 175.518 174.700 -0.032 0.000 1.307 226 T CA -0.565 61.514 62.100 -0.035 0.000 1.019 226 T CB 1.308 70.141 68.868 -0.057 0.000 1.264 226 T HN 0.478 nan 8.240 nan 0.000 0.497 227 T N 0.102 114.651 114.554 -0.008 0.000 3.057 227 T HA 0.251 4.601 4.350 0.000 0.000 0.254 227 T C 0.726 175.432 174.700 0.010 0.000 1.094 227 T CA 0.001 62.123 62.100 0.036 0.000 1.088 227 T CB -0.590 68.397 68.868 0.197 0.000 0.934 227 T HN 0.625 nan 8.240 nan 0.000 0.497 228 N N 1.780 120.390 118.700 -0.148 0.000 2.416 228 N HA 0.397 5.137 4.740 0.000 0.000 0.246 228 N C 0.283 175.601 175.510 -0.320 0.000 1.260 228 N CA -0.274 52.493 53.050 -0.471 0.000 0.897 228 N CB 0.426 38.641 38.487 -0.455 0.000 1.110 228 N HN 0.480 nan 8.380 nan 0.000 0.439 229 A N 1.169 123.728 122.820 -0.435 0.000 2.429 229 A HA 0.043 4.363 4.320 0.000 0.000 0.242 229 A C 1.445 178.964 177.584 -0.108 0.000 1.088 229 A CA -0.478 51.500 52.037 -0.099 0.000 0.784 229 A CB 0.286 19.312 19.000 0.044 0.000 1.038 229 A HN 0.554 nan 8.150 nan 0.000 0.501 230 V N 1.017 120.904 119.914 -0.046 0.000 2.867 230 V HA -0.180 3.940 4.120 0.000 0.000 0.260 230 V C 2.083 178.157 176.094 -0.034 0.000 1.099 230 V CA 2.239 64.519 62.300 -0.035 0.000 1.122 230 V CB -0.360 31.455 31.823 -0.013 0.000 0.708 230 V HN 0.886 nan 8.190 nan 0.000 0.490 231 V N -4.000 115.891 119.914 -0.038 0.000 3.649 231 V HA 0.122 4.242 4.120 0.000 0.000 0.275 231 V C 1.029 177.093 176.094 -0.049 0.000 1.281 231 V CA -0.030 62.251 62.300 -0.031 0.000 1.143 231 V CB -0.995 30.821 31.823 -0.012 0.000 0.892 231 V HN 0.491 nan 8.190 nan 0.000 0.441 232 C N 2.460 121.704 119.300 -0.093 0.000 2.756 232 C HA 0.380 4.840 4.460 0.000 0.000 0.504 232 C C 1.373 176.326 174.990 -0.061 0.000 1.028 232 C CA -0.244 58.707 59.018 -0.113 0.000 1.167 232 C CB -2.190 25.409 27.740 -0.234 0.000 1.444 232 C HN 0.623 nan 8.230 nan 0.000 0.577 233 E N 0.481 120.668 120.200 -0.022 0.000 2.481 233 E HA 0.195 4.545 4.350 0.000 0.000 0.198 233 E C 1.713 178.333 176.600 0.033 0.000 1.027 233 E CA 0.302 56.706 56.400 0.007 0.000 0.900 233 E CB 0.344 30.040 29.700 -0.007 0.000 0.993 233 E HN 0.816 nan 8.360 nan 0.000 0.482 234 G N 2.425 111.253 108.800 0.047 0.000 2.153 234 G HA2 -0.381 3.579 3.960 0.000 0.000 0.252 234 G HA3 -0.381 3.579 3.960 0.000 0.000 0.252 234 G C 1.154 176.050 174.900 -0.007 0.000 0.994 234 G CA 0.965 46.099 45.100 0.057 0.000 0.698 234 G HN 0.428 nan 8.290 nan 0.000 0.521 235 T N -2.726 111.825 114.554 -0.005 0.000 2.915 235 T HA 0.129 4.479 4.350 0.000 0.000 0.269 235 T C 2.437 177.123 174.700 -0.023 0.000 1.071 235 T CA 1.644 63.740 62.100 -0.007 0.000 1.132 235 T CB -0.315 68.570 68.868 0.028 0.000 0.878 235 T HN 1.147 nan 8.240 nan 0.000 0.479 236 G N 1.345 110.130 108.800 -0.025 0.000 2.408 236 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 236 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 236 G C 1.672 176.540 174.900 -0.053 0.000 1.150 236 G CA 1.212 46.289 45.100 -0.039 0.000 0.776 236 G HN 0.547 nan 8.290 nan 0.000 0.542 237 T N 1.697 116.221 114.554 -0.050 0.000 2.777 237 T HA 0.069 4.419 4.350 0.000 0.000 0.266 237 T C 2.819 177.455 174.700 -0.107 0.000 1.040 237 T CA 1.364 63.419 62.100 -0.075 0.000 1.141 237 T CB -0.332 68.483 68.868 -0.088 0.000 0.868 237 T HN 0.346 nan 8.240 nan 0.000 0.444 238 A N 2.362 125.115 122.820 -0.112 0.000 1.858 238 A HA -0.035 4.285 4.320 0.000 0.000 0.216 238 A C 2.370 179.879 177.584 -0.125 0.000 1.190 238 A CA 1.641 53.592 52.037 -0.143 0.000 0.617 238 A CB -0.912 18.011 19.000 -0.129 0.000 0.827 238 A HN 0.709 nan 8.150 nan 0.000 0.443 239 I N -2.627 117.893 120.570 -0.084 0.000 2.454 239 I HA -0.108 4.063 4.170 0.000 0.000 0.254 239 I C 2.303 178.371 176.117 -0.082 0.000 1.156 239 I CA 1.464 62.723 61.300 -0.068 0.000 1.433 239 I CB -0.506 37.467 38.000 -0.044 0.000 1.082 239 I HN 0.202 nan 8.210 nan 0.000 0.432 240 A N 1.770 124.535 122.820 -0.092 0.000 1.872 240 A HA -0.101 4.219 4.320 0.000 0.000 0.214 240 A C 2.275 179.794 177.584 -0.108 0.000 1.187 240 A CA 1.580 53.555 52.037 -0.103 0.000 0.614 240 A CB -0.848 18.094 19.000 -0.097 0.000 0.826 240 A HN 0.494 nan 8.150 nan 0.000 0.442 241 L N 0.405 121.563 121.223 -0.108 0.000 2.083 241 L HA -0.122 4.218 4.340 0.000 0.000 0.209 241 L C 1.893 178.708 176.870 -0.092 0.000 1.083 241 L CA 2.168 56.952 54.840 -0.093 0.000 0.752 241 L CB -0.553 41.431 42.059 -0.126 0.000 0.899 241 L HN 0.499 nan 8.230 nan 0.000 0.433 242 E N -1.141 118.978 120.200 -0.136 0.000 2.516 242 E HA -0.126 4.224 4.350 0.000 0.000 0.199 242 E C 1.673 178.254 176.600 -0.032 0.000 1.069 242 E CA 0.918 57.248 56.400 -0.116 0.000 0.876 242 E CB -0.198 29.422 29.700 -0.132 0.000 0.843 242 E HN 0.721 nan 8.360 nan 0.000 0.530 243 T N -3.148 111.355 114.554 -0.085 0.000 3.055 243 T HA 0.090 4.440 4.350 0.000 0.000 0.265 243 T C 1.740 176.346 174.700 -0.155 0.000 1.111 243 T CA 0.555 62.530 62.100 -0.208 0.000 1.118 243 T CB 0.179 68.776 68.868 -0.451 0.000 0.909 243 T HN 0.253 nan 8.240 nan 0.000 0.501 244 G N 1.006 109.777 108.800 -0.048 0.000 2.184 244 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 244 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 244 G C 0.661 175.542 174.900 -0.031 0.000 0.975 244 G CA 0.544 45.656 45.100 0.020 0.000 0.642 244 G HN 0.598 nan 8.290 nan 0.000 0.536 245 I N -0.101 120.404 120.570 -0.107 0.000 4.046 245 I HA 0.401 4.571 4.170 0.000 0.000 0.285 245 I C 1.781 177.835 176.117 -0.104 0.000 1.183 245 I CA 0.323 61.560 61.300 -0.105 0.000 1.337 245 I CB -0.060 37.853 38.000 -0.145 0.000 1.478 245 I HN 0.299 nan 8.210 nan 0.000 0.452 246 A N 1.888 124.628 122.820 -0.133 0.000 2.483 246 A HA 0.295 4.615 4.320 0.000 0.000 0.238 246 A C -0.232 177.303 177.584 -0.082 0.000 1.070 246 A CA 0.373 52.340 52.037 -0.117 0.000 0.770 246 A CB 0.122 19.042 19.000 -0.132 0.000 1.008 246 A HN 0.371 nan 8.150 nan 0.000 0.497 247 Q N 0.233 119.989 119.800 -0.074 0.000 2.301 247 Q HA 0.579 4.919 4.340 0.000 0.000 0.267 247 Q C -1.484 174.482 176.000 -0.056 0.000 1.035 247 Q CA -0.918 54.851 55.803 -0.057 0.000 0.856 247 Q CB 1.888 30.594 28.738 -0.054 0.000 1.337 247 Q HN 0.558 nan 8.270 nan 0.000 0.450 248 L N 0.858 122.049 121.223 -0.053 0.000 2.325 248 L HA 0.606 4.946 4.340 0.000 0.000 0.279 248 L C 0.335 177.179 176.870 -0.044 0.000 1.054 248 L CA 0.103 54.910 54.840 -0.055 0.000 0.804 248 L CB 1.580 43.594 42.059 -0.076 0.000 1.200 248 L HN 0.714 nan 8.230 nan 0.000 0.436 249 G N 1.172 109.955 108.800 -0.027 0.000 2.415 249 G HA2 0.364 4.324 3.960 0.000 0.000 0.327 249 G HA3 0.364 4.324 3.960 0.000 0.000 0.327 249 G C -0.114 174.770 174.900 -0.026 0.000 1.182 249 G CA -0.532 44.560 45.100 -0.014 0.000 0.924 249 G HN 0.656 nan 8.290 nan 0.000 0.470 250 N N 1.073 119.757 118.700 -0.026 0.000 2.698 250 N HA -0.159 4.581 4.740 0.000 0.000 0.258 250 N C 1.558 177.026 175.510 -0.070 0.000 0.978 250 N CA 0.427 53.425 53.050 -0.088 0.000 0.777 250 N CB -0.282 38.013 38.487 -0.320 0.000 0.907 250 N HN 0.454 nan 8.380 nan 0.000 0.543 251 M N -0.179 119.406 119.600 -0.026 0.000 2.346 251 M HA -0.147 4.333 4.480 0.000 0.000 0.263 251 M C 2.021 178.366 176.300 0.074 0.000 1.064 251 M CA 1.398 56.696 55.300 -0.003 0.000 1.083 251 M CB -0.447 32.084 32.600 -0.116 0.000 1.399 251 M HN 0.409 nan 8.290 nan 0.000 0.435 252 E N 0.282 120.509 120.200 0.046 0.000 2.427 252 E HA 0.021 4.372 4.350 0.000 0.000 0.196 252 E C 0.412 177.092 176.600 0.132 0.000 1.028 252 E CA 0.500 56.958 56.400 0.096 0.000 0.864 252 E CB -0.344 29.363 29.700 0.012 0.000 0.813 252 E HN 0.309 nan 8.360 nan 0.000 0.514 253 A N 2.207 125.031 122.820 0.006 0.000 2.797 253 A HA 0.393 4.713 4.320 0.000 0.000 0.296 253 A C -0.238 177.361 177.584 0.026 0.000 1.580 253 A CA -0.397 51.612 52.037 -0.046 0.000 1.277 253 A CB -0.098 18.618 19.000 -0.473 0.000 1.101 253 A HN 0.071 nan 8.150 nan 0.000 0.562 254 V N 2.897 122.882 119.914 0.117 0.000 2.459 254 V HA 0.350 4.470 4.120 0.000 0.000 0.295 254 V C 0.149 176.247 176.094 0.007 0.000 1.029 254 V CA -0.564 61.728 62.300 -0.012 0.000 0.874 254 V CB 1.610 33.419 31.823 -0.023 0.000 0.985 254 V HN 0.911 nan 8.190 nan 0.000 0.438 255 Q N 2.427 122.162 119.800 -0.108 0.000 2.245 255 Q HA 0.627 4.967 4.340 0.000 0.000 0.256 255 Q C -1.685 174.228 176.000 -0.145 0.000 0.942 255 Q CA -0.469 55.347 55.803 0.022 0.000 0.896 255 Q CB 1.542 30.327 28.738 0.078 0.000 1.272 255 Q HN 0.608 nan 8.270 nan 0.000 0.442 256 F N 0.541 120.477 119.950 -0.023 0.000 2.541 256 F HA 0.376 4.903 4.527 0.000 0.000 0.331 256 F C -0.168 175.626 175.800 -0.011 0.000 1.057 256 F CA -0.685 57.301 58.000 -0.022 0.000 0.975 256 F CB 1.342 40.293 39.000 -0.082 0.000 1.246 256 F HN 0.584 nan 8.300 nan 0.000 0.484 257 H N 1.637 120.743 119.070 0.060 0.000 2.469 257 H HA 0.361 4.918 4.556 0.000 0.000 0.342 257 H C -2.184 173.120 175.328 -0.041 0.000 1.115 257 H CA -2.077 53.901 56.048 -0.116 0.000 1.204 257 H CB 2.238 31.774 29.762 -0.376 0.000 1.492 257 H HN 0.174 nan 8.280 nan 0.000 0.499 258 P HA -0.059 nan 4.420 nan 0.000 0.220 258 P C 0.296 177.660 177.300 0.107 0.000 1.152 258 P CA 1.142 64.228 63.100 -0.024 0.000 0.812 258 P CB 0.383 31.999 31.700 -0.139 0.000 0.792 259 T N -5.469 109.251 114.554 0.275 0.000 3.393 259 T HA 0.438 4.788 4.350 0.000 0.000 0.255 259 T C -2.853 171.921 174.700 0.124 0.000 1.008 259 T CA -2.072 60.145 62.100 0.194 0.000 1.053 259 T CB -0.361 68.585 68.868 0.131 0.000 1.120 259 T HN -0.060 nan 8.240 nan 0.000 0.538 260 P HA 0.337 nan 4.420 nan 0.000 0.277 260 P C 0.148 177.470 177.300 0.037 0.000 1.240 260 P CA -0.813 62.265 63.100 -0.038 0.000 0.798 260 P CB 0.773 32.441 31.700 -0.053 0.000 0.979 261 L N 1.998 123.224 121.223 0.004 0.000 2.490 261 L HA 0.117 4.457 4.340 0.000 0.000 0.274 261 L C 0.369 177.273 176.870 0.057 0.000 1.201 261 L CA 0.080 54.944 54.840 0.040 0.000 0.869 261 L CB -0.186 41.872 42.059 -0.001 0.000 1.123 261 L HN 0.337 nan 8.230 nan 0.000 0.484 262 F N 6.139 126.037 119.950 -0.087 0.000 2.421 262 F HA 0.440 4.967 4.527 0.000 0.000 0.337 262 F C -1.572 174.133 175.800 -0.157 0.000 1.105 262 F CA -1.875 56.048 58.000 -0.128 0.000 1.049 262 F CB 1.276 40.161 39.000 -0.191 0.000 1.139 262 F HN 0.291 nan 8.300 nan 0.000 0.479 263 P HA 0.051 nan 4.420 nan 0.000 0.275 263 P C 0.908 177.900 177.300 -0.513 0.000 1.310 263 P CA 0.525 62.923 63.100 -1.170 0.000 0.904 263 P CB 0.300 31.075 31.700 -1.542 0.000 1.381 264 S N 0.402 115.892 115.700 -0.351 0.000 2.370 264 S HA -0.010 4.460 4.470 0.000 0.000 0.226 264 S C 1.893 176.391 174.600 -0.170 0.000 1.033 264 S CA 1.713 59.773 58.200 -0.233 0.000 1.011 264 S CB -1.622 61.468 63.200 -0.184 0.000 0.852 264 S HN 0.309 nan 8.310 nan 0.000 0.457 265 G N 0.769 109.490 108.800 -0.131 0.000 2.175 265 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 265 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 265 G C 0.074 174.905 174.900 -0.114 0.000 0.982 265 G CA 0.038 45.087 45.100 -0.086 0.000 0.641 265 G HN 0.612 nan 8.290 nan 0.000 0.527 266 I N 1.202 121.671 120.570 -0.169 0.000 2.618 266 I HA 0.168 4.338 4.170 0.000 0.000 0.284 266 I C 0.896 176.910 176.117 -0.171 0.000 1.146 266 I CA -0.620 60.545 61.300 -0.225 0.000 1.425 266 I CB 0.674 38.432 38.000 -0.404 0.000 1.383 266 I HN 0.051 nan 8.210 nan 0.000 0.562 267 L N 8.178 129.300 121.223 -0.168 0.000 2.410 267 L HA 0.186 4.526 4.340 0.000 0.000 0.273 267 L C -0.264 176.531 176.870 -0.125 0.000 1.144 267 L CA 0.504 55.230 54.840 -0.189 0.000 0.863 267 L CB 0.265 42.200 42.059 -0.206 0.000 1.140 267 L HN 0.406 nan 8.230 nan 0.000 0.463 268 L N 4.605 125.771 121.223 -0.094 0.000 2.283 268 L HA 0.202 4.542 4.340 0.000 0.000 0.281 268 L C 1.098 177.963 176.870 -0.008 0.000 1.033 268 L CA -0.241 54.585 54.840 -0.024 0.000 0.848 268 L CB 1.231 43.301 42.059 0.019 0.000 1.226 268 L HN 0.620 nan 8.230 nan 0.000 0.429 269 T N 1.897 116.446 114.554 -0.007 0.000 3.584 269 T HA 0.025 4.376 4.350 0.000 0.000 0.252 269 T C 0.716 175.431 174.700 0.025 0.000 1.103 269 T CA -0.035 62.077 62.100 0.020 0.000 0.977 269 T CB -0.566 68.296 68.868 -0.009 0.000 1.044 269 T HN 0.491 nan 8.240 nan 0.000 0.589 270 E N -0.139 120.078 120.200 0.027 0.000 2.413 270 E HA 0.348 4.698 4.350 0.000 0.000 0.263 270 E C 1.336 177.940 176.600 0.006 0.000 1.015 270 E CA 0.642 57.053 56.400 0.018 0.000 0.916 270 E CB 0.321 30.039 29.700 0.030 0.000 0.947 270 E HN 0.429 nan 8.360 nan 0.000 0.440 271 G N 1.825 110.617 108.800 -0.015 0.000 2.162 271 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 271 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 271 G C 0.742 175.615 174.900 -0.045 0.000 0.976 271 G CA 0.300 45.377 45.100 -0.037 0.000 0.655 271 G HN 0.617 nan 8.290 nan 0.000 0.533 272 C N -0.542 118.742 119.300 -0.027 0.000 3.544 272 C HA 0.310 4.770 4.460 0.000 0.000 0.276 272 C C 2.624 177.565 174.990 -0.083 0.000 1.526 272 C CA 1.060 60.066 59.018 -0.022 0.000 1.636 272 C CB -0.847 26.923 27.740 0.049 0.000 1.986 272 C HN 0.498 nan 8.230 nan 0.000 0.666 273 R N 1.162 121.604 120.500 -0.097 0.000 2.133 273 R HA -0.110 4.230 4.340 0.000 0.000 0.245 273 R C 0.960 177.195 176.300 -0.108 0.000 1.137 273 R CA 1.816 57.834 56.100 -0.135 0.000 0.947 273 R CB -1.099 29.139 30.300 -0.104 0.000 0.865 273 R HN 0.663 nan 8.270 nan 0.000 0.437 274 G N 1.630 110.389 108.800 -0.068 0.000 2.845 274 G HA2 0.195 4.155 3.960 0.000 0.000 0.282 274 G HA3 0.195 4.155 3.960 0.000 0.000 0.282 274 G C -1.294 173.580 174.900 -0.042 0.000 1.546 274 G CA -0.629 44.444 45.100 -0.046 0.000 1.089 274 G HN -0.054 nan 8.290 nan 0.000 0.558 275 D N 1.245 121.614 120.400 -0.052 0.000 2.586 275 D HA 0.294 4.935 4.640 0.000 0.000 0.234 275 D C 1.208 177.485 176.300 -0.039 0.000 1.132 275 D CA 1.741 55.709 54.000 -0.053 0.000 0.860 275 D CB 1.805 42.571 40.800 -0.055 0.000 1.159 275 D HN 0.670 nan 8.370 nan 0.000 0.490 276 G N 1.432 110.203 108.800 -0.047 0.000 4.320 276 G HA2 0.053 4.013 3.960 0.000 0.000 0.150 276 G HA3 0.053 4.013 3.960 0.000 0.000 0.150 276 G C 0.660 175.522 174.900 -0.063 0.000 0.889 276 G CA 0.057 45.130 45.100 -0.044 0.000 0.877 276 G HN 0.680 nan 8.290 nan 0.000 0.425 277 G N 0.899 109.661 108.800 -0.063 0.000 2.272 277 G HA2 0.418 4.378 3.960 0.000 0.000 0.247 277 G HA3 0.418 4.378 3.960 0.000 0.000 0.247 277 G C -0.217 174.611 174.900 -0.120 0.000 1.272 277 G CA 0.300 45.355 45.100 -0.076 0.000 0.921 277 G HN 0.411 nan 8.290 nan 0.000 0.495 278 I N 2.197 122.669 120.570 -0.163 0.000 2.433 278 I HA 0.251 4.421 4.170 0.000 0.000 0.292 278 I C 0.047 176.007 176.117 -0.261 0.000 1.001 278 I CA -0.683 60.481 61.300 -0.226 0.000 1.119 278 I CB 1.987 39.840 38.000 -0.245 0.000 1.289 278 I HN 0.170 nan 8.210 nan 0.000 0.438 279 L N 6.820 127.860 121.223 -0.305 0.000 2.305 279 L HA 0.475 4.816 4.340 0.000 0.000 0.281 279 L C 0.023 176.741 176.870 -0.253 0.000 1.085 279 L CA -0.248 54.434 54.840 -0.265 0.000 0.813 279 L CB 0.556 42.367 42.059 -0.413 0.000 1.157 279 L HN 0.573 nan 8.230 nan 0.000 0.436 280 R N 1.044 121.605 120.500 0.102 0.000 2.807 280 R HA 0.394 4.734 4.340 0.000 0.000 0.276 280 R C -1.085 175.571 176.300 0.593 0.000 0.979 280 R CA -0.938 55.316 56.100 0.256 0.000 0.928 280 R CB 1.970 32.203 30.300 -0.112 0.000 1.191 280 R HN 0.639 nan 8.270 nan 0.000 0.471 281 D N -0.007 120.721 120.400 0.546 0.000 2.530 281 D HA 0.014 4.654 4.640 0.000 0.000 0.282 281 D C 0.914 177.485 176.300 0.452 0.000 1.204 281 D CA -0.717 53.507 54.000 0.373 0.000 1.093 281 D CB -0.100 40.927 40.800 0.378 0.000 1.154 281 D HN 0.156 nan 8.370 nan 0.000 0.593 282 V N -0.330 119.745 119.914 0.269 0.000 2.594 282 V HA -0.155 3.965 4.120 0.000 0.000 0.253 282 V C 0.543 176.825 176.094 0.314 0.000 1.069 282 V CA 1.997 64.469 62.300 0.287 0.000 1.082 282 V CB -0.609 31.279 31.823 0.109 0.000 0.680 282 V HN 0.405 nan 8.190 nan 0.000 0.469 283 D N -0.357 120.218 120.400 0.293 0.000 2.328 283 D HA 0.217 4.857 4.640 0.000 0.000 0.221 283 D C 1.627 178.120 176.300 0.322 0.000 1.072 283 D CA 0.927 55.080 54.000 0.255 0.000 0.850 283 D CB 0.469 41.386 40.800 0.194 0.000 0.922 283 D HN 0.613 nan 8.370 nan 0.000 0.516 284 G N 1.505 110.566 108.800 0.436 0.000 2.162 284 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 284 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 284 G C 0.262 175.355 174.900 0.322 0.000 0.976 284 G CA 0.256 45.644 45.100 0.480 0.000 0.655 284 G HN 0.526 nan 8.290 nan 0.000 0.533 285 H N 0.678 119.896 119.070 0.247 0.000 2.722 285 H HA 0.509 5.065 4.556 0.000 0.000 0.328 285 H C 0.864 176.317 175.328 0.209 0.000 1.067 285 H CA -0.310 55.860 56.048 0.204 0.000 1.447 285 H CB 0.473 30.371 29.762 0.227 0.000 1.469 285 H HN 0.324 nan 8.280 nan 0.000 0.544 286 R N 5.606 125.828 120.500 -0.462 0.000 2.325 286 R HA 0.038 4.378 4.340 0.000 0.000 0.323 286 R C 0.095 175.941 176.300 -0.756 0.000 1.177 286 R CA -0.180 55.627 56.100 -0.489 0.000 1.018 286 R CB -0.385 29.711 30.300 -0.340 0.000 1.070 286 R HN 0.756 nan 8.270 nan 0.000 0.495 287 F N 2.753 122.381 119.950 -0.537 0.000 2.473 287 F HA 0.063 4.590 4.527 0.000 0.000 0.294 287 F C 1.429 177.184 175.800 -0.074 0.000 1.103 287 F CA -0.195 57.594 58.000 -0.352 0.000 1.442 287 F CB -0.231 38.449 39.000 -0.534 0.000 1.097 287 F HN 0.292 nan 8.300 nan 0.000 0.547 288 M N 1.510 120.738 119.600 -0.620 0.000 2.144 288 M HA -0.091 4.389 4.480 0.000 0.000 0.260 288 M C -0.651 175.625 176.300 -0.040 0.000 1.067 288 M CA 1.489 56.630 55.300 -0.266 0.000 1.095 288 M CB -2.413 29.945 32.600 -0.403 0.000 1.365 288 M HN 0.100 nan 8.290 nan 0.000 0.406 289 P HA -0.090 nan 4.420 nan 0.000 0.223 289 P C 0.765 178.067 177.300 0.004 0.000 1.151 289 P CA 1.006 64.084 63.100 -0.038 0.000 0.787 289 P CB -0.067 31.595 31.700 -0.063 0.000 0.788 290 D N -1.721 118.686 120.400 0.011 0.000 2.144 290 D HA -0.134 4.506 4.640 0.000 0.000 0.200 290 D C 1.514 177.712 176.300 -0.171 0.000 0.978 290 D CA 1.437 55.385 54.000 -0.086 0.000 0.833 290 D CB -0.519 40.187 40.800 -0.157 0.000 0.961 290 D HN 0.319 nan 8.370 nan 0.000 0.470 291 Y N 0.417 120.753 120.300 0.060 0.000 2.479 291 Y HA 0.159 4.710 4.550 0.000 0.000 0.283 291 Y C 0.767 176.689 175.900 0.037 0.000 1.109 291 Y CA 0.281 58.419 58.100 0.063 0.000 1.239 291 Y CB 0.573 39.087 38.460 0.090 0.000 1.108 291 Y HN -0.236 nan 8.280 nan 0.000 0.548 292 E N 0.212 120.517 120.200 0.174 0.000 3.037 292 E HA 0.230 4.580 4.350 0.000 0.000 0.220 292 E C -2.270 174.356 176.600 0.043 0.000 1.142 292 E CA -1.796 54.659 56.400 0.092 0.000 0.888 292 E CB 1.091 30.832 29.700 0.068 0.000 1.329 292 E HN 0.168 nan 8.360 nan 0.000 0.409 293 P HA -0.199 nan 4.420 nan 0.000 0.216 293 P C 0.936 178.241 177.300 0.008 0.000 1.153 293 P CA 1.451 64.559 63.100 0.014 0.000 0.858 293 P CB 0.646 32.354 31.700 0.013 0.000 0.789 294 E N -0.588 119.622 120.200 0.016 0.000 2.022 294 E HA -0.083 4.267 4.350 0.000 0.000 0.190 294 E C 1.862 178.466 176.600 0.007 0.000 0.973 294 E CA 1.220 57.628 56.400 0.014 0.000 0.816 294 E CB -0.742 28.972 29.700 0.023 0.000 0.781 294 E HN 0.027 nan 8.360 nan 0.000 0.456 295 K N 0.787 121.194 120.400 0.011 0.000 2.211 295 K HA 0.010 4.330 4.320 0.000 0.000 0.203 295 K C 0.491 177.075 176.600 -0.027 0.000 1.050 295 K CA 0.547 56.833 56.287 -0.002 0.000 0.945 295 K CB -0.135 32.370 32.500 0.007 0.000 0.732 295 K HN 0.020 nan 8.250 nan 0.000 0.451 296 K N -0.541 119.842 120.400 -0.029 0.000 1.939 296 K HA -0.325 3.996 4.320 0.000 0.000 0.165 296 K C 1.115 177.656 176.600 -0.099 0.000 1.508 296 K CA 1.912 58.160 56.287 -0.065 0.000 0.525 296 K CB -1.049 31.406 32.500 -0.075 0.000 0.615 296 K HN 0.019 nan 8.250 nan 0.000 0.888 297 E N 0.817 120.935 120.200 -0.137 0.000 2.204 297 E HA -0.077 4.273 4.350 0.000 0.000 0.195 297 E C 1.435 177.959 176.600 -0.126 0.000 0.990 297 E CA 1.197 57.501 56.400 -0.160 0.000 0.821 297 E CB -0.050 29.545 29.700 -0.174 0.000 0.750 297 E HN 0.323 nan 8.360 nan 0.000 0.477 298 L N 0.336 121.500 121.223 -0.098 0.000 2.645 298 L HA 0.198 4.538 4.340 0.000 0.000 0.235 298 L C 0.926 177.746 176.870 -0.083 0.000 1.150 298 L CA -0.548 54.238 54.840 -0.091 0.000 0.911 298 L CB -0.612 41.406 42.059 -0.068 0.000 1.077 298 L HN 0.042 nan 8.230 nan 0.000 0.438 299 A N -0.201 122.575 122.820 -0.074 0.000 2.346 299 A HA 0.162 4.482 4.320 0.000 0.000 0.255 299 A C 0.728 178.262 177.584 -0.085 0.000 1.113 299 A CA -0.093 51.915 52.037 -0.050 0.000 0.798 299 A CB 0.237 19.222 19.000 -0.024 0.000 1.073 299 A HN 0.156 nan 8.150 nan 0.000 0.502 300 S N -0.997 114.664 115.700 -0.065 0.000 2.546 300 S HA 0.045 4.515 4.470 0.000 0.000 0.290 300 S C 1.467 175.974 174.600 -0.155 0.000 1.290 300 S CA -0.165 57.956 58.200 -0.131 0.000 1.069 300 S CB -0.007 63.133 63.200 -0.101 0.000 0.846 300 S HN 0.606 nan 8.310 nan 0.000 0.495 301 R N 2.747 123.109 120.500 -0.230 0.000 2.139 301 R HA -0.171 4.169 4.340 0.000 0.000 0.243 301 R C 1.662 177.851 176.300 -0.185 0.000 1.145 301 R CA 2.021 57.975 56.100 -0.243 0.000 0.976 301 R CB -0.390 29.704 30.300 -0.343 0.000 0.866 301 R HN 0.792 nan 8.270 nan 0.000 0.449 302 D N -0.128 120.171 120.400 -0.169 0.000 2.123 302 D HA -0.131 4.509 4.640 0.000 0.000 0.196 302 D C 1.706 177.983 176.300 -0.038 0.000 0.992 302 D CA 1.083 55.033 54.000 -0.083 0.000 0.833 302 D CB 0.212 40.989 40.800 -0.039 0.000 0.954 302 D HN -0.049 nan 8.370 nan 0.000 0.455 303 V N -0.253 119.657 119.914 -0.007 0.000 2.379 303 V HA -0.172 3.948 4.120 0.000 0.000 0.245 303 V C 2.582 178.651 176.094 -0.042 0.000 1.044 303 V CA 1.124 63.431 62.300 0.011 0.000 1.036 303 V CB -0.299 31.554 31.823 0.051 0.000 0.664 303 V HN 0.162 nan 8.190 nan 0.000 0.453 304 V N 0.035 119.905 119.914 -0.074 0.000 2.332 304 V HA -0.279 3.841 4.120 0.000 0.000 0.248 304 V C 2.577 178.622 176.094 -0.081 0.000 1.055 304 V CA 2.414 64.661 62.300 -0.087 0.000 1.038 304 V CB -0.830 30.923 31.823 -0.117 0.000 0.651 304 V HN 0.551 nan 8.190 nan 0.000 0.450 305 S N -0.537 115.101 115.700 -0.104 0.000 2.356 305 S HA -0.205 4.265 4.470 0.000 0.000 0.223 305 S C 2.106 176.615 174.600 -0.152 0.000 1.032 305 S CA 1.660 59.787 58.200 -0.121 0.000 1.005 305 S CB -0.298 62.814 63.200 -0.147 0.000 0.867 305 S HN 0.555 nan 8.310 nan 0.000 0.449 306 R N 0.848 121.243 120.500 -0.174 0.000 2.070 306 R HA 0.034 4.374 4.340 0.000 0.000 0.233 306 R C 2.525 178.830 176.300 0.009 0.000 1.137 306 R CA 1.094 57.101 56.100 -0.156 0.000 0.945 306 R CB -0.217 30.030 30.300 -0.087 0.000 0.845 306 R HN 0.165 nan 8.270 nan 0.000 0.430 307 R N 0.534 120.988 120.500 -0.077 0.000 2.105 307 R HA -0.084 4.256 4.340 0.000 0.000 0.239 307 R C 2.162 178.351 176.300 -0.184 0.000 1.135 307 R CA 1.525 57.468 56.100 -0.261 0.000 0.967 307 R CB -0.561 29.551 30.300 -0.314 0.000 0.861 307 R HN 0.361 nan 8.270 nan 0.000 0.442 308 M N -0.168 119.417 119.600 -0.026 0.000 2.159 308 M HA -0.109 4.371 4.480 0.000 0.000 0.263 308 M C 1.931 178.209 176.300 -0.037 0.000 1.063 308 M CA 1.228 56.543 55.300 0.025 0.000 1.110 308 M CB -0.161 32.472 32.600 0.055 0.000 1.374 308 M HN -0.028 nan 8.290 nan 0.000 0.411 309 I N 0.162 120.728 120.570 -0.006 0.000 2.286 309 I HA -0.182 3.988 4.170 0.000 0.000 0.245 309 I C 2.100 178.248 176.117 0.052 0.000 1.104 309 I CA 1.534 62.859 61.300 0.042 0.000 1.397 309 I CB -1.275 36.809 38.000 0.140 0.000 1.072 309 I HN 0.361 nan 8.210 nan 0.000 0.417 310 E N -0.106 120.137 120.200 0.073 0.000 2.058 310 E HA -0.295 4.055 4.350 0.000 0.000 0.194 310 E C 2.189 178.790 176.600 0.002 0.000 0.997 310 E CA 1.536 57.941 56.400 0.008 0.000 0.801 310 E CB -0.246 29.446 29.700 -0.012 0.000 0.746 310 E HN 0.475 nan 8.360 nan 0.000 0.450 311 H N 0.359 119.325 119.070 -0.174 0.000 2.387 311 H HA -0.049 4.507 4.556 0.000 0.000 0.299 311 H C 1.850 177.066 175.328 -0.188 0.000 1.090 311 H CA 1.404 57.347 56.048 -0.174 0.000 1.332 311 H CB 0.001 29.461 29.762 -0.503 0.000 1.386 311 H HN 0.108 nan 8.280 nan 0.000 0.516 312 I N -0.293 120.185 120.570 -0.154 0.000 2.353 312 I HA -0.189 3.981 4.170 0.000 0.000 0.248 312 I C 2.151 178.177 176.117 -0.152 0.000 1.119 312 I CA 0.971 62.161 61.300 -0.183 0.000 1.417 312 I CB -0.191 37.723 38.000 -0.144 0.000 1.078 312 I HN 0.213 nan 8.210 nan 0.000 0.421 313 R N 0.825 121.260 120.500 -0.108 0.000 2.235 313 R HA -0.125 4.215 4.340 0.000 0.000 0.213 313 R C 1.917 178.156 176.300 -0.102 0.000 1.059 313 R CA 0.574 56.617 56.100 -0.095 0.000 0.997 313 R CB -0.216 30.031 30.300 -0.088 0.000 0.884 313 R HN 0.280 nan 8.270 nan 0.000 0.462 314 K N 0.286 120.610 120.400 -0.126 0.000 2.487 314 K HA -0.021 4.299 4.320 0.000 0.000 0.192 314 K C 0.557 177.059 176.600 -0.163 0.000 1.027 314 K CA 0.631 56.842 56.287 -0.127 0.000 1.054 314 K CB 0.261 32.689 32.500 -0.120 0.000 0.824 314 K HN 0.262 nan 8.250 nan 0.000 0.510 315 G N 1.750 110.448 108.800 -0.169 0.000 2.143 315 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 315 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 315 G C 0.429 175.217 174.900 -0.187 0.000 0.991 315 G CA 0.594 45.603 45.100 -0.150 0.000 0.689 315 G HN 0.283 nan 8.290 nan 0.000 0.522 316 K N 0.722 120.937 120.400 -0.307 0.000 2.576 316 K HA 0.491 4.811 4.320 0.000 0.000 0.209 316 K C 1.347 177.798 176.600 -0.247 0.000 1.049 316 K CA 0.545 56.638 56.287 -0.323 0.000 1.140 316 K CB -0.152 31.962 32.500 -0.643 0.000 0.871 316 K HN 0.533 nan 8.250 nan 0.000 0.479 317 G N -0.447 108.216 108.800 -0.227 0.000 2.502 317 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 317 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 317 G C -0.941 173.807 174.900 -0.254 0.000 1.190 317 G CA -0.609 44.342 45.100 -0.249 0.000 0.933 317 G HN 0.029 nan 8.290 nan 0.000 0.503 318 V N 1.535 121.181 119.914 -0.448 0.000 2.465 318 V HA 0.239 4.359 4.120 0.000 0.000 0.279 318 V C -0.227 175.623 176.094 -0.406 0.000 1.045 318 V CA -0.801 61.218 62.300 -0.467 0.000 0.938 318 V CB 1.273 32.561 31.823 -0.891 0.000 0.986 318 V HN 0.611 nan 8.190 nan 0.000 0.467 319 Q N 3.119 122.825 119.800 -0.157 0.000 2.259 319 Q HA 0.640 4.981 4.340 0.000 0.000 0.249 319 Q C 0.036 176.063 176.000 0.046 0.000 0.914 319 Q CA -0.118 55.652 55.803 -0.055 0.000 0.904 319 Q CB 1.810 30.537 28.738 -0.018 0.000 1.213 319 Q HN 1.008 nan 8.270 nan 0.000 0.428 320 S N -0.128 115.638 115.700 0.110 0.000 2.615 320 S HA 0.488 4.958 4.470 0.000 0.000 0.269 320 S C -2.377 172.264 174.600 0.069 0.000 1.161 320 S CA -1.138 57.164 58.200 0.171 0.000 0.817 320 S CB 1.356 64.796 63.200 0.399 0.000 1.131 320 S HN 0.205 nan 8.310 nan 0.000 0.467 321 P HA 0.017 nan 4.420 nan 0.000 0.221 321 P C 0.119 177.215 177.300 -0.341 0.000 1.145 321 P CA 1.179 64.086 63.100 -0.323 0.000 0.795 321 P CB -0.186 31.157 31.700 -0.594 0.000 0.775 322 Y N -1.689 118.715 120.300 0.173 0.000 2.458 322 Y HA 0.469 5.019 4.550 0.000 0.000 0.256 322 Y C 1.579 177.701 175.900 0.369 0.000 1.159 322 Y CA 0.326 58.529 58.100 0.171 0.000 1.261 322 Y CB -0.027 38.408 38.460 -0.042 0.000 1.119 322 Y HN -0.072 nan 8.280 nan 0.000 0.524 323 G N -0.045 109.008 108.800 0.422 0.000 2.331 323 G HA2 -0.063 3.897 3.960 0.000 0.000 0.479 323 G HA3 -0.063 3.897 3.960 0.000 0.000 0.479 323 G C -1.302 173.686 174.900 0.146 0.000 1.262 323 G CA -1.206 44.075 45.100 0.300 0.000 1.029 323 G HN 0.010 nan 8.290 nan 0.000 0.487 324 Q N 0.392 120.161 119.800 -0.052 0.000 2.227 324 Q HA 0.636 4.977 4.340 0.000 0.000 0.245 324 Q C 0.271 175.972 176.000 -0.497 0.000 0.926 324 Q CA -0.667 54.993 55.803 -0.238 0.000 0.895 324 Q CB 1.641 30.264 28.738 -0.191 0.000 1.230 324 Q HN 0.852 nan 8.270 nan 0.000 0.450 325 H N -0.268 118.435 119.070 -0.611 0.000 2.984 325 H HA 0.620 5.176 4.556 0.000 0.000 0.277 325 H C -1.320 173.708 175.328 -0.499 0.000 1.502 325 H CA -0.849 54.777 56.048 -0.702 0.000 1.195 325 H CB 0.665 29.779 29.762 -1.079 0.000 1.866 325 H HN 0.516 nan 8.280 nan 0.000 0.594 326 L N -1.309 119.727 121.223 -0.312 0.000 2.177 326 L HA 0.488 4.828 4.340 0.000 0.000 0.255 326 L C -1.071 175.696 176.870 -0.173 0.000 1.065 326 L CA -0.944 53.737 54.840 -0.265 0.000 0.982 326 L CB 1.908 43.968 42.059 0.002 0.000 1.559 326 L HN 0.488 nan 8.230 nan 0.000 0.492 327 W N 0.663 122.109 121.300 0.243 0.000 2.761 327 W HA 0.635 5.295 4.660 0.000 0.000 0.340 327 W C -1.075 175.497 176.519 0.089 0.000 1.072 327 W CA -0.502 56.989 57.345 0.244 0.000 1.215 327 W CB 1.803 31.460 29.460 0.328 0.000 1.420 327 W HN 0.018 nan 8.180 nan 0.000 0.519 328 L N 3.307 124.758 121.223 0.381 0.000 2.343 328 L HA 0.418 4.758 4.340 0.000 0.000 0.278 328 L C -1.047 175.852 176.870 0.048 0.000 0.996 328 L CA -0.291 54.631 54.840 0.138 0.000 0.831 328 L CB 0.905 43.049 42.059 0.141 0.000 1.232 328 L HN 0.340 nan 8.230 nan 0.000 0.413 329 D N 4.698 124.979 120.400 -0.199 0.000 2.381 329 D HA 0.334 4.974 4.640 0.000 0.000 0.235 329 D C 0.529 176.748 176.300 -0.135 0.000 1.068 329 D CA -0.420 53.384 54.000 -0.327 0.000 0.832 329 D CB 0.995 41.235 40.800 -0.933 0.000 1.101 329 D HN 0.482 nan 8.370 nan 0.000 0.515 330 I N 1.522 122.084 120.570 -0.012 0.000 4.154 330 I HA 0.103 4.273 4.170 0.000 0.000 0.334 330 I C 1.342 177.477 176.117 0.032 0.000 1.371 330 I CA 0.036 61.338 61.300 0.002 0.000 1.110 330 I CB -0.909 37.104 38.000 0.022 0.000 1.085 330 I HN 0.329 nan 8.210 nan 0.000 0.398 331 S N 2.266 118.012 115.700 0.076 0.000 2.420 331 S HA -0.135 4.335 4.470 0.000 0.000 0.237 331 S C 1.833 176.468 174.600 0.059 0.000 1.023 331 S CA 0.890 59.145 58.200 0.093 0.000 0.991 331 S CB -0.802 62.498 63.200 0.167 0.000 0.792 331 S HN 0.408 nan 8.310 nan 0.000 0.488 332 I N 1.504 122.095 120.570 0.035 0.000 2.908 332 I HA -0.075 4.095 4.170 0.000 0.000 0.271 332 I C 1.708 177.834 176.117 0.015 0.000 1.275 332 I CA 0.895 62.205 61.300 0.017 0.000 1.446 332 I CB -1.476 36.513 38.000 -0.019 0.000 1.092 332 I HN 0.452 nan 8.210 nan 0.000 0.482 333 L N -0.547 120.688 121.223 0.020 0.000 3.468 333 L HA 0.412 4.752 4.340 0.000 0.000 0.181 333 L C 1.762 178.647 176.870 0.024 0.000 1.344 333 L CA 0.594 55.446 54.840 0.021 0.000 1.236 333 L CB -1.243 40.826 42.059 0.017 0.000 1.635 333 L HN 0.119 nan 8.230 nan 0.000 0.759 334 G N 1.715 110.530 108.800 0.025 0.000 2.233 334 G HA2 -0.290 3.670 3.960 0.000 0.000 0.270 334 G HA3 -0.290 3.670 3.960 0.000 0.000 0.270 334 G C 0.187 175.096 174.900 0.016 0.000 1.011 334 G CA 1.050 46.164 45.100 0.023 0.000 0.762 334 G HN 0.730 nan 8.290 nan 0.000 0.511 335 R N -2.282 118.229 120.500 0.018 0.000 3.033 335 R HA 0.620 4.960 4.340 0.000 0.000 0.284 335 R C -0.355 175.960 176.300 0.026 0.000 0.997 335 R CA -0.564 55.542 56.100 0.011 0.000 0.851 335 R CB 0.424 30.720 30.300 -0.006 0.000 1.297 335 R HN 0.724 nan 8.270 nan 0.000 0.518 336 K N -0.475 119.934 120.400 0.015 0.000 1.837 336 K HA 0.309 4.629 4.320 0.000 0.000 0.274 336 K C -0.722 175.862 176.600 -0.028 0.000 0.572 336 K CA -0.817 55.519 56.287 0.082 0.000 0.405 336 K CB 0.361 32.965 32.500 0.175 0.000 1.832 336 K HN 0.601 nan 8.250 nan 0.000 0.614 337 H N -0.628 118.457 119.070 0.024 0.000 3.892 337 H HA 0.701 5.257 4.556 0.000 0.000 0.288 337 H C 0.259 175.604 175.328 0.028 0.000 1.526 337 H CA 0.071 56.136 56.048 0.027 0.000 1.387 337 H CB 0.602 30.384 29.762 0.034 0.000 0.780 337 H HN 0.512 nan 8.280 nan 0.000 0.713 338 I N -2.121 118.572 120.570 0.205 0.000 4.156 338 I HA 0.107 4.277 4.170 0.000 0.000 0.253 338 I C -0.332 175.847 176.117 0.102 0.000 0.971 338 I CA -0.182 61.186 61.300 0.114 0.000 1.605 338 I CB 1.029 39.075 38.000 0.077 0.000 1.089 338 I HN 0.738 nan 8.210 nan 0.000 0.375 339 E N 0.126 120.369 120.200 0.072 0.000 4.028 339 E HA -0.218 4.132 4.350 0.000 0.000 0.343 339 E C -0.355 176.282 176.600 0.063 0.000 0.700 339 E CA 0.990 57.422 56.400 0.055 0.000 1.288 339 E CB -0.677 29.074 29.700 0.085 0.000 1.677 339 E HN 0.722 nan 8.360 nan 0.000 0.424 340 T N -0.887 113.712 114.554 0.076 0.000 2.686 340 T HA 0.205 4.555 4.350 0.000 0.000 0.308 340 T C -1.933 172.811 174.700 0.074 0.000 1.667 340 T CA -0.298 61.854 62.100 0.087 0.000 0.987 340 T CB 0.690 69.641 68.868 0.138 0.000 1.652 340 T HN 0.297 nan 8.240 nan 0.000 0.496 341 N N 2.772 121.517 118.700 0.075 0.000 2.475 341 N HA 0.350 5.090 4.740 0.000 0.000 0.267 341 N C -0.583 174.960 175.510 0.055 0.000 1.169 341 N CA -0.177 52.908 53.050 0.059 0.000 0.947 341 N CB 0.629 39.150 38.487 0.056 0.000 1.061 341 N HN 0.623 nan 8.380 nan 0.000 0.466 342 L N 1.772 123.019 121.223 0.040 0.000 2.367 342 L HA 0.235 4.575 4.340 0.000 0.000 0.263 342 L C -1.148 175.736 176.870 0.024 0.000 1.533 342 L CA -0.552 54.305 54.840 0.029 0.000 0.761 342 L CB 0.267 42.348 42.059 0.036 0.000 0.943 342 L HN 0.656 nan 8.230 nan 0.000 0.526 343 R N -1.738 118.773 120.500 0.020 0.000 2.745 343 R HA 0.601 4.941 4.340 0.000 0.000 0.290 343 R C -1.081 175.231 176.300 0.020 0.000 1.260 343 R CA -0.584 55.528 56.100 0.019 0.000 1.045 343 R CB 0.731 31.043 30.300 0.019 0.000 1.257 343 R HN 0.002 nan 8.270 nan 0.000 0.400 344 D N 0.901 121.314 120.400 0.023 0.000 2.435 344 D HA -0.025 4.616 4.640 0.000 0.000 0.159 344 D C 1.348 177.676 176.300 0.048 0.000 1.452 344 D CA 0.367 54.387 54.000 0.034 0.000 1.417 344 D CB 0.154 40.966 40.800 0.019 0.000 2.058 344 D HN 0.100 nan 8.370 nan 0.000 0.311 345 V N 2.532 122.468 119.914 0.036 0.000 2.357 345 V HA -0.343 3.777 4.120 0.000 0.000 0.257 345 V C 2.507 178.636 176.094 0.058 0.000 1.082 345 V CA 2.184 64.511 62.300 0.045 0.000 1.078 345 V CB -0.673 31.170 31.823 0.032 0.000 0.663 345 V HN 0.284 nan 8.190 nan 0.000 0.455 346 Q N -0.884 118.939 119.800 0.039 0.000 2.061 346 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 346 Q C 2.353 178.354 176.000 0.002 0.000 0.984 346 Q CA 1.648 57.463 55.803 0.020 0.000 0.846 346 Q CB -0.290 28.447 28.738 -0.002 0.000 0.902 346 Q HN 0.659 nan 8.270 nan 0.000 0.421 347 E N 0.663 120.871 120.200 0.014 0.000 2.085 347 E HA -0.174 4.176 4.350 0.000 0.000 0.194 347 E C 2.100 178.808 176.600 0.180 0.000 0.994 347 E CA 0.816 57.208 56.400 -0.013 0.000 0.801 347 E CB -0.246 29.564 29.700 0.184 0.000 0.743 347 E HN 0.341 nan 8.360 nan 0.000 0.453 348 I N 0.921 121.651 120.570 0.267 0.000 2.163 348 I HA -0.289 3.881 4.170 0.000 0.000 0.243 348 I C 2.576 178.921 176.117 0.380 0.000 1.085 348 I CA 0.962 62.499 61.300 0.395 0.000 1.347 348 I CB -1.509 36.604 38.000 0.189 0.000 1.044 348 I HN 0.136 nan 8.210 nan 0.000 0.408 349 C N 0.555 119.971 119.300 0.193 0.000 2.440 349 C HA -0.115 4.345 4.460 0.000 0.000 0.278 349 C C 2.687 177.738 174.990 0.102 0.000 1.295 349 C CA 0.527 59.637 59.018 0.153 0.000 1.738 349 C CB -0.959 26.846 27.740 0.109 0.000 1.987 349 C HN 0.521 nan 8.230 nan 0.000 0.492 350 E N -0.595 119.604 120.200 -0.002 0.000 2.076 350 E HA -0.139 4.211 4.350 0.000 0.000 0.190 350 E C 1.815 178.324 176.600 -0.152 0.000 0.979 350 E CA 1.168 57.492 56.400 -0.128 0.000 0.807 350 E CB -0.231 29.296 29.700 -0.288 0.000 0.761 350 E HN 0.698 nan 8.360 nan 0.000 0.454 351 Y N -0.748 119.502 120.300 -0.082 0.000 2.293 351 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 351 Y C 1.599 177.145 175.900 -0.590 0.000 1.137 351 Y CA 1.004 58.882 58.100 -0.370 0.000 1.202 351 Y CB -0.050 38.081 38.460 -0.550 0.000 0.990 351 Y HN 0.042 nan 8.280 nan 0.000 0.537 352 F N -2.540 117.496 119.950 0.144 0.000 2.532 352 F HA 0.314 4.841 4.527 0.000 0.000 0.276 352 F C 2.251 178.079 175.800 0.046 0.000 0.911 352 F CA 0.493 58.538 58.000 0.075 0.000 1.196 352 F CB -1.001 38.029 39.000 0.051 0.000 1.087 352 F HN -0.223 nan 8.300 nan 0.000 0.775 353 A N 0.350 123.323 122.820 0.256 0.000 2.119 353 A HA 0.314 4.634 4.320 0.000 0.000 0.217 353 A C 1.795 179.449 177.584 0.116 0.000 1.153 353 A CA 0.973 53.109 52.037 0.165 0.000 0.692 353 A CB -1.507 17.593 19.000 0.166 0.000 0.799 353 A HN 0.771 nan 8.150 nan 0.000 0.458 354 G N -1.242 107.607 108.800 0.081 0.000 2.351 354 G HA2 -0.057 3.903 3.960 0.000 0.000 0.297 354 G HA3 -0.057 3.903 3.960 0.000 0.000 0.297 354 G C -0.305 174.613 174.900 0.030 0.000 1.054 354 G CA 0.651 45.770 45.100 0.032 0.000 1.123 354 G HN 1.306 nan 8.290 nan 0.000 0.512 355 I N -1.150 119.434 120.570 0.024 0.000 2.793 355 I HA 0.514 4.684 4.170 0.000 0.000 0.295 355 I C -1.468 174.658 176.117 0.014 0.000 1.610 355 I CA -1.669 59.645 61.300 0.023 0.000 0.986 355 I CB 2.049 40.082 38.000 0.056 0.000 1.402 355 I HN 0.142 nan 8.210 nan 0.000 0.500 356 D N 6.886 127.288 120.400 0.004 0.000 2.313 356 D HA 0.480 5.120 4.640 0.000 0.000 0.239 356 D C -1.983 174.338 176.300 0.036 0.000 1.142 356 D CA -1.944 52.059 54.000 0.004 0.000 0.847 356 D CB 1.905 42.699 40.800 -0.011 0.000 1.082 356 D HN 0.240 nan 8.370 nan 0.000 0.480 357 P HA -0.182 nan 4.420 nan 0.000 0.216 357 P C 0.805 178.157 177.300 0.086 0.000 1.154 357 P CA 1.365 64.516 63.100 0.084 0.000 0.865 357 P CB 0.124 31.866 31.700 0.069 0.000 0.789 358 A N -1.282 121.570 122.820 0.054 0.000 2.248 358 A HA -0.160 4.160 4.320 0.000 0.000 0.210 358 A C 1.697 179.312 177.584 0.051 0.000 1.174 358 A CA 1.418 53.485 52.037 0.049 0.000 0.750 358 A CB -0.788 18.228 19.000 0.027 0.000 0.780 358 A HN 0.253 nan 8.150 nan 0.000 0.478 359 E N -0.860 119.370 120.200 0.050 0.000 2.870 359 E HA 0.143 4.493 4.350 0.000 0.000 0.185 359 E C 0.069 176.671 176.600 0.003 0.000 1.084 359 E CA -0.167 56.244 56.400 0.018 0.000 1.246 359 E CB 0.256 29.948 29.700 -0.013 0.000 1.382 359 E HN 0.316 nan 8.360 nan 0.000 0.492 360 K N 0.701 121.097 120.400 -0.006 0.000 2.106 360 K HA 0.250 4.570 4.320 0.000 0.000 0.246 360 K C -0.767 175.921 176.600 0.147 0.000 0.987 360 K CA -0.679 55.559 56.287 -0.082 0.000 0.904 360 K CB 0.882 33.324 32.500 -0.096 0.000 1.071 360 K HN -0.017 nan 8.250 nan 0.000 0.453 361 W N 0.478 121.711 121.300 -0.111 0.000 2.313 361 W HA 0.409 5.069 4.660 0.000 0.000 0.328 361 W C 0.120 176.777 176.519 0.230 0.000 1.197 361 W CA -1.324 56.018 57.345 -0.005 0.000 1.235 361 W CB 0.348 29.711 29.460 -0.161 0.000 1.158 361 W HN 0.531 nan 8.180 nan 0.000 0.578 362 A N 5.599 128.745 122.820 0.543 0.000 2.301 362 A HA 0.601 4.922 4.320 0.000 0.000 0.298 362 A C -2.169 175.761 177.584 0.576 0.000 1.185 362 A CA -1.496 50.823 52.037 0.470 0.000 0.830 362 A CB 0.054 19.221 19.000 0.277 0.000 1.112 362 A HN 0.284 nan 8.150 nan 0.000 0.508 363 P HA 0.368 nan 4.420 nan 0.000 0.281 363 P C -0.505 176.855 177.300 0.100 0.000 1.252 363 P CA 0.059 63.203 63.100 0.072 0.000 0.778 363 P CB 1.178 32.682 31.700 -0.326 0.000 0.895 364 V N 1.506 121.478 119.914 0.097 0.000 3.159 364 V HA 0.848 4.968 4.120 0.000 0.000 0.308 364 V C -1.237 174.891 176.094 0.057 0.000 1.190 364 V CA -1.198 61.173 62.300 0.119 0.000 1.037 364 V CB 2.146 34.045 31.823 0.127 0.000 1.060 364 V HN 0.475 nan 8.190 nan 0.000 0.437 365 L N 1.900 123.179 121.223 0.095 0.000 2.591 365 L HA 0.786 5.127 4.340 0.000 0.000 0.257 365 L C -3.040 173.895 176.870 0.108 0.000 0.935 365 L CA -1.117 53.751 54.840 0.047 0.000 0.873 365 L CB 2.646 44.698 42.059 -0.011 0.000 1.397 365 L HN 0.584 nan 8.230 nan 0.000 0.414 366 P HA 0.366 nan 4.420 nan 0.000 0.268 366 P C -1.038 176.383 177.300 0.201 0.000 1.205 366 P CA 0.298 63.465 63.100 0.113 0.000 0.771 366 P CB 0.529 32.240 31.700 0.017 0.000 0.858 367 M N 0.776 120.534 119.600 0.262 0.000 2.618 367 M HA 0.268 4.748 4.480 0.000 0.000 0.281 367 M C -0.197 176.166 176.300 0.105 0.000 1.267 367 M CA -1.133 54.313 55.300 0.244 0.000 0.845 367 M CB 1.951 34.625 32.600 0.125 0.000 1.732 367 M HN 0.246 nan 8.290 nan 0.000 0.461 368 Q N 1.226 120.862 119.800 -0.272 0.000 2.349 368 Q HA -0.055 4.285 4.340 0.000 0.000 0.287 368 Q C -0.825 174.990 176.000 -0.308 0.000 1.044 368 Q CA 1.411 56.714 55.803 -0.834 0.000 0.918 368 Q CB 0.601 28.749 28.738 -0.984 0.000 1.242 368 Q HN 0.833 nan 8.270 nan 0.000 0.405 369 H N 2.688 121.507 119.070 -0.418 0.000 2.276 369 H HA 0.197 4.754 4.556 0.000 0.000 0.199 369 H C -1.251 174.017 175.328 -0.099 0.000 0.867 369 H CA 0.246 56.199 56.048 -0.159 0.000 0.948 369 H CB 0.518 30.279 29.762 -0.001 0.000 1.251 369 H HN 0.579 nan 8.280 nan 0.000 0.388 370 Y N 0.386 120.471 120.300 -0.358 0.000 2.545 370 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 370 Y C -1.044 174.610 175.900 -0.411 0.000 1.002 370 Y CA -1.082 56.776 58.100 -0.403 0.000 1.039 370 Y CB 2.259 40.524 38.460 -0.324 0.000 1.271 370 Y HN 0.005 nan 8.280 nan 0.000 0.467 371 S N 5.866 120.782 115.700 -1.306 0.000 2.505 371 S HA 0.183 4.653 4.470 0.000 0.000 0.280 371 S C 0.590 174.705 174.600 -0.808 0.000 1.197 371 S CA -0.624 56.969 58.200 -1.011 0.000 1.138 371 S CB 0.609 63.068 63.200 -1.236 0.000 1.010 371 S HN 0.804 nan 8.310 nan 0.000 0.480 372 M N 2.333 121.734 119.600 -0.333 0.000 2.108 372 M HA 0.019 4.499 4.480 0.000 0.000 0.261 372 M C 1.663 177.932 176.300 -0.052 0.000 1.066 372 M CA 1.046 56.312 55.300 -0.057 0.000 1.107 372 M CB -0.731 31.856 32.600 -0.022 0.000 1.356 372 M HN 0.695 nan 8.290 nan 0.000 0.406 373 G N -0.918 107.858 108.800 -0.040 0.000 2.699 373 G HA2 0.446 4.406 3.960 0.000 0.000 0.246 373 G HA3 0.446 4.406 3.960 0.000 0.000 0.246 373 G C 0.187 175.153 174.900 0.110 0.000 1.219 373 G CA -0.004 45.128 45.100 0.052 0.000 0.866 373 G HN 0.646 nan 8.290 nan 0.000 0.572 374 G N -1.242 107.605 108.800 0.077 0.000 2.333 374 G HA2 0.321 4.281 3.960 0.000 0.000 0.288 374 G HA3 0.321 4.281 3.960 0.000 0.000 0.288 374 G C -0.785 174.117 174.900 0.003 0.000 1.286 374 G CA -0.949 44.185 45.100 0.058 0.000 0.865 374 G HN 0.738 nan 8.290 nan 0.000 0.506 375 I N 1.082 121.642 120.570 -0.015 0.000 2.598 375 I HA 0.189 4.359 4.170 0.000 0.000 0.284 375 I C 0.982 177.085 176.117 -0.023 0.000 1.140 375 I CA -0.236 61.040 61.300 -0.039 0.000 1.420 375 I CB 0.726 38.689 38.000 -0.062 0.000 1.387 375 I HN 0.381 nan 8.210 nan 0.000 0.553 376 R N 5.723 126.206 120.500 -0.028 0.000 2.401 376 R HA 0.271 4.611 4.340 0.000 0.000 0.299 376 R C -0.280 176.004 176.300 -0.026 0.000 1.064 376 R CA -0.022 56.073 56.100 -0.009 0.000 1.000 376 R CB 0.425 30.717 30.300 -0.014 0.000 0.973 376 R HN 0.803 nan 8.270 nan 0.000 0.438 377 T N 0.051 114.614 114.554 0.016 0.000 2.864 377 T HA 0.533 4.883 4.350 0.000 0.000 0.289 377 T C -0.466 174.262 174.700 0.048 0.000 1.082 377 T CA -0.905 61.189 62.100 -0.010 0.000 1.009 377 T CB 1.373 70.245 68.868 0.006 0.000 1.234 377 T HN 0.531 nan 8.240 nan 0.000 0.526 378 D N -0.231 120.168 120.400 -0.001 0.000 2.511 378 D HA 0.143 4.783 4.640 0.000 0.000 0.276 378 D C 1.311 177.696 176.300 0.141 0.000 1.220 378 D CA -0.833 53.196 54.000 0.047 0.000 1.077 378 D CB -0.202 40.572 40.800 -0.043 0.000 1.126 378 D HN 0.723 nan 8.370 nan 0.000 0.583 379 Y N -1.380 118.978 120.300 0.097 0.000 2.483 379 Y HA 0.105 4.655 4.550 0.000 0.000 0.291 379 Y C 1.736 177.844 175.900 0.347 0.000 1.143 379 Y CA 0.697 58.898 58.100 0.169 0.000 1.289 379 Y CB -0.392 38.098 38.460 0.050 0.000 0.983 379 Y HN 0.126 nan 8.280 nan 0.000 0.556 380 R N 0.428 120.575 120.500 -0.588 0.000 2.276 380 R HA 0.246 4.587 4.340 0.000 0.000 0.196 380 R C 1.541 177.886 176.300 0.075 0.000 0.961 380 R CA 0.633 56.401 56.100 -0.552 0.000 1.024 380 R CB 0.047 29.773 30.300 -0.958 0.000 0.940 380 R HN 0.605 nan 8.270 nan 0.000 0.480 381 G N 1.416 110.257 108.800 0.069 0.000 2.157 381 G HA2 -0.304 3.656 3.960 0.000 0.000 0.239 381 G HA3 -0.304 3.656 3.960 0.000 0.000 0.239 381 G C -0.188 174.623 174.900 -0.147 0.000 0.982 381 G CA 0.002 45.116 45.100 0.023 0.000 0.650 381 G HN 0.410 nan 8.290 nan 0.000 0.527 382 E N 0.567 120.501 120.200 -0.444 0.000 2.216 382 E HA 0.711 5.061 4.350 0.000 0.000 0.279 382 E C 0.830 177.143 176.600 -0.479 0.000 0.997 382 E CA -0.037 55.794 56.400 -0.949 0.000 0.817 382 E CB 0.960 29.962 29.700 -1.164 0.000 1.096 382 E HN 0.648 nan 8.360 nan 0.000 0.393 383 A N 3.949 126.508 122.820 -0.435 0.000 2.249 383 A HA 0.183 4.504 4.320 0.000 0.000 0.281 383 A C 0.938 178.388 177.584 -0.223 0.000 1.127 383 A CA -0.242 51.644 52.037 -0.252 0.000 0.833 383 A CB 0.575 19.449 19.000 -0.210 0.000 1.140 383 A HN 0.884 nan 8.150 nan 0.000 0.502 384 K N -1.228 119.080 120.400 -0.153 0.000 2.209 384 K HA -0.065 4.255 4.320 0.000 0.000 0.204 384 K C 0.153 176.673 176.600 -0.133 0.000 1.048 384 K CA 0.545 56.759 56.287 -0.122 0.000 0.940 384 K CB -0.279 32.168 32.500 -0.089 0.000 0.729 384 K HN 0.465 nan 8.250 nan 0.000 0.451 385 L N 3.004 124.131 121.223 -0.161 0.000 2.325 385 L HA 0.080 4.420 4.340 0.000 0.000 0.284 385 L C -0.704 176.056 176.870 -0.184 0.000 1.089 385 L CA 0.204 54.946 54.840 -0.164 0.000 0.836 385 L CB 0.544 42.491 42.059 -0.187 0.000 1.184 385 L HN -0.083 nan 8.230 nan 0.000 0.444 386 K N 4.624 124.937 120.400 -0.145 0.000 2.451 386 K HA 0.301 4.622 4.320 0.000 0.000 0.280 386 K C 1.016 177.543 176.600 -0.122 0.000 1.020 386 K CA 0.645 56.851 56.287 -0.136 0.000 1.008 386 K CB 0.299 32.774 32.500 -0.041 0.000 0.917 386 K HN 0.949 nan 8.250 nan 0.000 0.478 387 G N 1.695 110.376 108.800 -0.199 0.000 2.195 387 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 387 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 387 G C -0.349 174.573 174.900 0.036 0.000 0.984 387 G CA -0.050 44.986 45.100 -0.106 0.000 0.633 387 G HN 0.481 nan 8.290 nan 0.000 0.525 388 L N 1.300 122.439 121.223 -0.140 0.000 2.287 388 L HA 0.877 5.217 4.340 0.000 0.000 0.287 388 L C -0.570 176.151 176.870 -0.249 0.000 1.022 388 L CA -1.302 53.485 54.840 -0.087 0.000 0.814 388 L CB 0.432 42.406 42.059 -0.141 0.000 1.217 388 L HN 0.004 nan 8.230 nan 0.000 0.420 389 F N 2.573 122.402 119.950 -0.202 0.000 2.594 389 F HA 0.796 5.323 4.527 0.000 0.000 0.335 389 F C 0.379 176.015 175.800 -0.273 0.000 1.058 389 F CA -0.536 57.314 58.000 -0.250 0.000 0.981 389 F CB 2.193 40.987 39.000 -0.344 0.000 1.289 389 F HN 0.459 nan 8.300 nan 0.000 0.490 390 S N 0.403 116.060 115.700 -0.072 0.000 2.533 390 S HA 0.887 5.357 4.470 0.000 0.000 0.271 390 S C -1.648 172.844 174.600 -0.179 0.000 1.143 390 S CA -0.291 57.831 58.200 -0.130 0.000 0.891 390 S CB 1.320 64.456 63.200 -0.108 0.000 1.105 390 S HN 1.088 nan 8.310 nan 0.000 0.468 391 A N 2.075 124.781 122.820 -0.190 0.000 2.572 391 A HA 0.976 5.296 4.320 0.000 0.000 0.295 391 A C 0.402 177.899 177.584 -0.145 0.000 1.072 391 A CA 0.070 51.960 52.037 -0.245 0.000 0.691 391 A CB 0.719 19.554 19.000 -0.275 0.000 1.291 391 A HN 2.471 nan 8.150 nan 0.000 0.404 392 G N 0.256 108.988 108.800 -0.113 0.000 2.587 392 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 392 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 392 G C 0.655 175.581 174.900 0.043 0.000 1.327 392 G CA 0.717 45.814 45.100 -0.006 0.000 0.898 392 G HN 1.369 nan 8.290 nan 0.000 0.551 393 E N 0.009 120.233 120.200 0.041 0.000 2.204 393 E HA 0.051 4.401 4.350 0.000 0.000 0.195 393 E C 2.667 179.204 176.600 -0.104 0.000 0.990 393 E CA 1.806 58.171 56.400 -0.058 0.000 0.821 393 E CB -0.386 29.212 29.700 -0.170 0.000 0.750 393 E HN 1.057 nan 8.360 nan 0.000 0.477 394 A N 0.568 123.352 122.820 -0.059 0.000 2.121 394 A HA 0.201 4.521 4.320 0.000 0.000 0.218 394 A C 1.140 178.712 177.584 -0.021 0.000 1.154 394 A CA 0.913 52.927 52.037 -0.039 0.000 0.679 394 A CB -0.230 18.743 19.000 -0.046 0.000 0.795 394 A HN 0.336 nan 8.150 nan 0.000 0.458 395 A N -1.962 120.850 122.820 -0.013 0.000 2.269 395 A HA 0.516 4.836 4.320 0.000 0.000 0.327 395 A C -0.024 177.603 177.584 0.072 0.000 1.112 395 A CA -0.007 52.036 52.037 0.009 0.000 0.865 395 A CB 0.722 19.706 19.000 -0.027 0.000 1.227 395 A HN 0.738 nan 8.150 nan 0.000 0.498 396 C N 1.074 120.428 119.300 0.090 0.000 3.414 396 C HA 0.362 4.822 4.460 0.000 0.000 0.208 396 C C 0.675 175.776 174.990 0.185 0.000 1.422 396 C CA -0.855 58.233 59.018 0.116 0.000 1.437 396 C CB -1.726 26.048 27.740 0.057 0.000 1.850 396 C HN 0.914 nan 8.230 nan 0.000 0.481 397 W N 2.358 123.657 121.300 -0.003 0.000 2.388 397 W HA 0.126 4.787 4.660 0.000 0.000 0.294 397 W C 0.844 177.359 176.519 -0.008 0.000 1.212 397 W CA 1.945 59.289 57.345 -0.001 0.000 1.271 397 W CB -0.242 29.217 29.460 -0.003 0.000 1.126 397 W HN 0.689 nan 8.180 nan 0.000 0.535 398 D N -0.799 119.701 120.400 0.167 0.000 3.585 398 D HA -0.221 4.419 4.640 0.000 0.000 0.251 398 D C 0.610 176.809 176.300 -0.168 0.000 1.065 398 D CA 1.248 55.248 54.000 0.000 0.000 1.048 398 D CB -1.322 39.492 40.800 0.023 0.000 0.952 398 D HN 0.437 nan 8.370 nan 0.000 0.421 399 M N -1.450 117.961 119.600 -0.315 0.000 2.313 399 M HA 0.258 4.738 4.480 0.000 0.000 0.273 399 M C 0.836 176.854 176.300 -0.471 0.000 1.049 399 M CA -0.045 54.972 55.300 -0.472 0.000 1.004 399 M CB 0.560 32.759 32.600 -0.668 0.000 1.461 399 M HN 0.059 nan 8.290 nan 0.000 0.514 400 H N 0.980 119.983 119.070 -0.111 0.000 2.729 400 H HA 0.427 4.983 4.556 0.000 0.000 0.263 400 H C 1.617 176.909 175.328 -0.061 0.000 0.961 400 H CA 0.780 56.769 56.048 -0.097 0.000 1.217 400 H CB 0.185 29.930 29.762 -0.028 0.000 1.447 400 H HN 0.523 nan 8.280 nan 0.000 0.496 401 G N 1.524 110.360 108.800 0.060 0.000 2.622 401 G HA2 -0.358 3.602 3.960 0.000 0.000 0.307 401 G HA3 -0.358 3.602 3.960 0.000 0.000 0.307 401 G C 0.363 175.256 174.900 -0.011 0.000 1.226 401 G CA 0.764 45.919 45.100 0.092 0.000 0.997 401 G HN 0.344 nan 8.290 nan 0.000 0.551 402 F N 2.654 122.660 119.950 0.094 0.000 2.639 402 F HA 0.457 4.984 4.527 0.000 0.000 0.300 402 F C 1.031 176.897 175.800 0.111 0.000 1.109 402 F CA 0.266 58.334 58.000 0.115 0.000 1.335 402 F CB 0.352 39.431 39.000 0.131 0.000 1.014 402 F HN 0.354 nan 8.300 nan 0.000 0.537 403 N N 0.323 119.121 118.700 0.164 0.000 2.839 403 N HA 0.068 4.808 4.740 0.000 0.000 0.258 403 N C -0.941 174.563 175.510 -0.010 0.000 1.150 403 N CA -0.603 52.496 53.050 0.082 0.000 0.957 403 N CB 1.308 39.865 38.487 0.117 0.000 1.560 403 N HN -0.037 nan 8.380 nan 0.000 0.588 404 R N 2.881 123.324 120.500 -0.095 0.000 2.543 404 R HA 0.258 4.599 4.340 0.000 0.000 0.277 404 R C -0.819 175.357 176.300 -0.208 0.000 1.074 404 R CA -0.209 55.750 56.100 -0.235 0.000 1.076 404 R CB 0.636 30.521 30.300 -0.691 0.000 0.993 404 R HN 0.399 nan 8.270 nan 0.000 0.459 405 L N 3.299 124.436 121.223 -0.143 0.000 2.305 405 L HA 0.306 4.646 4.340 0.000 0.000 0.281 405 L C 0.269 177.060 176.870 -0.131 0.000 1.085 405 L CA 0.342 55.102 54.840 -0.134 0.000 0.813 405 L CB 1.304 43.337 42.059 -0.045 0.000 1.157 405 L HN 0.796 nan 8.230 nan 0.000 0.436 406 G N 3.018 111.709 108.800 -0.183 0.000 2.254 406 G HA2 0.389 4.349 3.960 0.000 0.000 0.253 406 G HA3 0.389 4.349 3.960 0.000 0.000 0.253 406 G C 0.872 175.842 174.900 0.116 0.000 1.246 406 G CA 0.373 45.388 45.100 -0.143 0.000 0.946 406 G HN 1.479 nan 8.290 nan 0.000 0.474 407 G N 1.981 110.941 108.800 0.266 0.000 2.213 407 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 407 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 407 G C 1.062 176.085 174.900 0.204 0.000 0.991 407 G CA 0.510 45.780 45.100 0.284 0.000 0.629 407 G HN 0.691 nan 8.290 nan 0.000 0.517 408 N N 0.404 119.186 118.700 0.137 0.000 2.416 408 N HA 0.006 4.747 4.740 0.000 0.000 0.177 408 N C 2.406 177.967 175.510 0.085 0.000 1.036 408 N CA 1.091 54.240 53.050 0.164 0.000 0.901 408 N CB 0.001 38.529 38.487 0.068 0.000 0.976 408 N HN 0.567 nan 8.380 nan 0.000 0.444 409 S N 0.037 115.700 115.700 -0.062 0.000 2.395 409 S HA -0.040 4.430 4.470 0.000 0.000 0.225 409 S C 1.973 176.626 174.600 0.089 0.000 1.027 409 S CA 0.336 58.484 58.200 -0.088 0.000 0.965 409 S CB -0.456 62.420 63.200 -0.539 0.000 0.812 409 S HN 0.057 nan 8.310 nan 0.000 0.482 410 V N 1.385 121.357 119.914 0.097 0.000 2.719 410 V HA -0.041 4.079 4.120 0.000 0.000 0.252 410 V C 2.630 178.836 176.094 0.186 0.000 1.065 410 V CA 1.779 64.156 62.300 0.128 0.000 1.086 410 V CB -0.227 31.661 31.823 0.109 0.000 0.700 410 V HN 0.618 nan 8.190 nan 0.000 0.467 411 S N -0.485 115.362 115.700 0.245 0.000 2.371 411 S HA -0.216 4.254 4.470 0.000 0.000 0.224 411 S C 2.028 176.896 174.600 0.446 0.000 1.029 411 S CA 1.835 60.252 58.200 0.362 0.000 0.978 411 S CB -0.314 63.202 63.200 0.525 0.000 0.833 411 S HN 0.801 nan 8.310 nan 0.000 0.466 412 E N 0.582 120.998 120.200 0.361 0.000 2.110 412 E HA -0.118 4.232 4.350 0.000 0.000 0.193 412 E C 2.071 178.797 176.600 0.211 0.000 0.988 412 E CA 1.019 57.602 56.400 0.303 0.000 0.804 412 E CB -0.409 29.389 29.700 0.162 0.000 0.745 412 E HN 0.558 nan 8.360 nan 0.000 0.458 413 A N 0.730 123.650 122.820 0.167 0.000 1.873 413 A HA -0.187 4.133 4.320 0.000 0.000 0.218 413 A C 2.424 180.054 177.584 0.078 0.000 1.193 413 A CA 1.924 54.020 52.037 0.098 0.000 0.629 413 A CB -0.834 18.227 19.000 0.101 0.000 0.826 413 A HN 0.242 nan 8.150 nan 0.000 0.447 414 V N -0.713 119.272 119.914 0.118 0.000 2.323 414 V HA -0.178 3.942 4.120 0.000 0.000 0.244 414 V C 2.559 178.693 176.094 0.066 0.000 1.041 414 V CA 1.730 64.088 62.300 0.096 0.000 1.025 414 V CB -0.729 31.163 31.823 0.115 0.000 0.656 414 V HN 0.356 nan 8.190 nan 0.000 0.451 415 V N 0.533 120.522 119.914 0.126 0.000 2.295 415 V HA -0.264 3.856 4.120 0.000 0.000 0.246 415 V C 2.732 178.872 176.094 0.077 0.000 1.049 415 V CA 2.160 64.531 62.300 0.119 0.000 1.024 415 V CB -1.097 30.916 31.823 0.316 0.000 0.648 415 V HN 0.555 nan 8.190 nan 0.000 0.447 416 A N 0.357 123.179 122.820 0.004 0.000 1.969 416 A HA -0.061 4.259 4.320 0.000 0.000 0.218 416 A C 2.400 179.861 177.584 -0.205 0.000 1.169 416 A CA 1.767 53.587 52.037 -0.362 0.000 0.635 416 A CB -1.127 17.497 19.000 -0.627 0.000 0.810 416 A HN 0.540 nan 8.150 nan 0.000 0.445 417 G N -0.540 108.206 108.800 -0.089 0.000 2.422 417 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 417 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 417 G C 1.602 176.506 174.900 0.007 0.000 1.146 417 G CA 1.270 46.347 45.100 -0.038 0.000 0.769 417 G HN 0.492 nan 8.290 nan 0.000 0.547 418 M N -0.268 119.327 119.600 -0.008 0.000 2.098 418 M HA 0.162 4.642 4.480 0.000 0.000 0.262 418 M C 2.515 178.861 176.300 0.076 0.000 1.072 418 M CA 1.126 56.423 55.300 -0.004 0.000 1.133 418 M CB -0.259 32.181 32.600 -0.267 0.000 1.344 418 M HN 0.152 nan 8.290 nan 0.000 0.414 419 I N -0.593 119.998 120.570 0.036 0.000 2.162 419 I HA -0.212 3.958 4.170 0.000 0.000 0.238 419 I C 2.297 178.520 176.117 0.177 0.000 1.076 419 I CA 0.992 62.396 61.300 0.174 0.000 1.353 419 I CB -0.451 37.761 38.000 0.353 0.000 1.063 419 I HN 0.035 nan 8.210 nan 0.000 0.408 420 V N 1.364 121.350 119.914 0.120 0.000 2.469 420 V HA -0.222 3.898 4.120 0.000 0.000 0.251 420 V C 2.576 178.738 176.094 0.113 0.000 1.064 420 V CA 2.053 64.439 62.300 0.145 0.000 1.066 420 V CB -1.564 30.197 31.823 -0.103 0.000 0.667 420 V HN 0.618 nan 8.190 nan 0.000 0.461 421 G N -0.363 108.480 108.800 0.072 0.000 2.440 421 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 421 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 421 G C 1.501 176.466 174.900 0.108 0.000 1.154 421 G CA 0.717 45.887 45.100 0.117 0.000 0.767 421 G HN 0.474 nan 8.290 nan 0.000 0.552 422 E N 0.206 120.439 120.200 0.054 0.000 2.051 422 E HA -0.095 4.256 4.350 0.000 0.000 0.192 422 E C 2.266 178.823 176.600 -0.071 0.000 0.991 422 E CA 0.828 57.196 56.400 -0.053 0.000 0.799 422 E CB -0.407 29.200 29.700 -0.155 0.000 0.748 422 E HN 0.570 nan 8.360 nan 0.000 0.449 423 Y N -0.335 120.033 120.300 0.113 0.000 2.242 423 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 423 Y C 2.135 178.023 175.900 -0.020 0.000 1.137 423 Y CA 0.629 58.795 58.100 0.110 0.000 1.181 423 Y CB -0.594 37.984 38.460 0.196 0.000 0.989 423 Y HN 0.052 nan 8.280 nan 0.000 0.527 424 F N 0.392 120.181 119.950 -0.268 0.000 2.146 424 F HA -0.115 4.412 4.527 0.000 0.000 0.298 424 F C 2.280 177.917 175.800 -0.272 0.000 1.096 424 F CA 0.999 58.573 58.000 -0.710 0.000 1.275 424 F CB -0.830 37.791 39.000 -0.632 0.000 1.008 424 F HN -0.034 nan 8.300 nan 0.000 0.480 425 A N 0.066 122.768 122.820 -0.197 0.000 1.877 425 A HA -0.248 4.072 4.320 0.000 0.000 0.216 425 A C 2.282 179.775 177.584 -0.151 0.000 1.186 425 A CA 1.792 53.691 52.037 -0.230 0.000 0.620 425 A CB -1.147 17.794 19.000 -0.099 0.000 0.822 425 A HN 0.568 nan 8.150 nan 0.000 0.443 426 E N -0.902 119.273 120.200 -0.042 0.000 2.058 426 E HA -0.337 4.014 4.350 0.000 0.000 0.194 426 E C 1.892 178.506 176.600 0.024 0.000 0.997 426 E CA 1.752 58.163 56.400 0.020 0.000 0.801 426 E CB -0.345 29.423 29.700 0.113 0.000 0.746 426 E HN 0.833 nan 8.360 nan 0.000 0.450 427 H N -0.215 118.846 119.070 -0.015 0.000 2.319 427 H HA -0.136 4.420 4.556 0.000 0.000 0.299 427 H C 2.090 177.389 175.328 -0.049 0.000 1.092 427 H CA 2.439 58.508 56.048 0.036 0.000 1.302 427 H CB -0.564 29.287 29.762 0.148 0.000 1.373 427 H HN 0.269 nan 8.280 nan 0.000 0.497 428 C N 0.584 119.728 119.300 -0.260 0.000 2.422 428 C HA 0.037 4.497 4.460 0.000 0.000 0.279 428 C C 3.081 177.939 174.990 -0.219 0.000 1.305 428 C CA 0.939 59.775 59.018 -0.303 0.000 1.757 428 C CB -1.332 26.160 27.740 -0.412 0.000 1.962 428 C HN 0.809 nan 8.230 nan 0.000 0.499 429 A N 0.783 123.501 122.820 -0.170 0.000 1.930 429 A HA -0.096 4.225 4.320 0.000 0.000 0.215 429 A C 1.813 179.344 177.584 -0.088 0.000 1.176 429 A CA 1.421 53.395 52.037 -0.105 0.000 0.632 429 A CB -0.560 18.394 19.000 -0.077 0.000 0.819 429 A HN 0.780 nan 8.150 nan 0.000 0.445 430 N N -1.463 117.176 118.700 -0.101 0.000 2.405 430 N HA 0.014 4.754 4.740 0.000 0.000 0.175 430 N C 0.595 176.051 175.510 -0.090 0.000 1.051 430 N CA 0.398 53.407 53.050 -0.068 0.000 0.899 430 N CB 0.201 38.673 38.487 -0.024 0.000 1.000 430 N HN 0.320 nan 8.380 nan 0.000 0.451 431 T N 0.536 114.974 114.554 -0.192 0.000 2.882 431 T HA 0.149 4.500 4.350 0.000 0.000 0.287 431 T C -0.791 173.865 174.700 -0.073 0.000 1.014 431 T CA -0.130 61.872 62.100 -0.163 0.000 1.049 431 T CB 0.827 69.474 68.868 -0.370 0.000 1.001 431 T HN -0.110 nan 8.240 nan 0.000 0.525 432 Q N 2.183 121.978 119.800 -0.008 0.000 2.304 432 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 432 Q C -1.170 174.865 176.000 0.058 0.000 1.035 432 Q CA -0.508 55.305 55.803 0.017 0.000 0.781 432 Q CB 2.085 30.830 28.738 0.011 0.000 1.261 432 Q HN 0.490 nan 8.270 nan 0.000 0.444 433 V N 1.642 121.593 119.914 0.061 0.000 2.769 433 V HA 0.363 4.483 4.120 0.000 0.000 0.312 433 V C -0.683 175.375 176.094 -0.060 0.000 1.058 433 V CA -0.694 61.643 62.300 0.061 0.000 0.952 433 V CB 2.271 34.171 31.823 0.129 0.000 1.019 433 V HN 0.642 nan 8.190 nan 0.000 0.445 434 D N 2.943 123.242 120.400 -0.168 0.000 2.473 434 D HA 0.425 5.065 4.640 0.000 0.000 0.226 434 D C -0.485 175.579 176.300 -0.393 0.000 1.089 434 D CA -0.086 53.794 54.000 -0.199 0.000 0.883 434 D CB 0.656 41.390 40.800 -0.111 0.000 1.029 434 D HN 0.323 nan 8.370 nan 0.000 0.517 435 L N 3.258 124.318 121.223 -0.271 0.000 2.282 435 L HA 0.278 4.618 4.340 0.000 0.000 0.287 435 L C 0.389 177.173 176.870 -0.144 0.000 1.075 435 L CA -0.326 54.361 54.840 -0.255 0.000 0.839 435 L CB 0.374 42.360 42.059 -0.121 0.000 1.219 435 L HN 0.218 nan 8.230 nan 0.000 0.434 436 E N 1.284 121.406 120.200 -0.131 0.000 2.194 436 E HA 0.080 4.430 4.350 0.000 0.000 0.284 436 E C 0.982 177.577 176.600 -0.010 0.000 1.035 436 E CA -0.185 56.185 56.400 -0.050 0.000 0.836 436 E CB 1.416 31.103 29.700 -0.022 0.000 1.070 436 E HN 0.599 nan 8.360 nan 0.000 0.401 437 T N 0.568 115.119 114.554 -0.005 0.000 2.881 437 T HA -0.211 4.139 4.350 0.000 0.000 0.270 437 T C 1.688 176.404 174.700 0.027 0.000 1.068 437 T CA 0.929 63.036 62.100 0.011 0.000 1.131 437 T CB 0.052 68.921 68.868 0.002 0.000 0.871 437 T HN 0.336 nan 8.240 nan 0.000 0.479 438 K N 0.950 121.364 120.400 0.022 0.000 2.097 438 K HA -0.101 4.219 4.320 0.000 0.000 0.206 438 K C 2.255 178.883 176.600 0.047 0.000 1.049 438 K CA 1.606 57.907 56.287 0.024 0.000 0.933 438 K CB -0.369 32.140 32.500 0.015 0.000 0.717 438 K HN 0.346 nan 8.250 nan 0.000 0.442 439 T N 1.540 116.143 114.554 0.081 0.000 2.857 439 T HA -0.012 4.338 4.350 0.000 0.000 0.266 439 T C 1.740 176.599 174.700 0.265 0.000 1.048 439 T CA 0.885 63.087 62.100 0.170 0.000 1.139 439 T CB -0.032 68.961 68.868 0.207 0.000 0.874 439 T HN 0.129 nan 8.240 nan 0.000 0.455 440 L N 0.785 122.112 121.223 0.173 0.000 2.017 440 L HA -0.102 4.239 4.340 0.000 0.000 0.208 440 L C 2.719 179.684 176.870 0.159 0.000 1.073 440 L CA 1.554 56.496 54.840 0.170 0.000 0.745 440 L CB -0.611 41.503 42.059 0.091 0.000 0.894 440 L HN 0.318 nan 8.230 nan 0.000 0.432 441 E N 0.079 120.337 120.200 0.096 0.000 2.110 441 E HA -0.267 4.084 4.350 0.000 0.000 0.193 441 E C 2.168 178.798 176.600 0.050 0.000 0.988 441 E CA 1.128 57.566 56.400 0.062 0.000 0.804 441 E CB -0.018 29.702 29.700 0.033 0.000 0.745 441 E HN 0.322 nan 8.360 nan 0.000 0.458 442 K N 0.399 120.816 120.400 0.029 0.000 2.009 442 K HA -0.173 4.147 4.320 0.000 0.000 0.210 442 K C 1.884 178.418 176.600 -0.110 0.000 1.049 442 K CA 1.382 57.620 56.287 -0.082 0.000 0.929 442 K CB -0.146 32.242 32.500 -0.186 0.000 0.714 442 K HN 0.022 nan 8.250 nan 0.000 0.440 443 F N 0.624 120.573 119.950 -0.001 0.000 2.186 443 F HA -0.176 4.351 4.527 0.000 0.000 0.299 443 F C 2.284 178.093 175.800 0.015 0.000 1.090 443 F CA 0.850 58.852 58.000 0.004 0.000 1.307 443 F CB -0.372 38.636 39.000 0.013 0.000 1.019 443 F HN -0.147 nan 8.300 nan 0.000 0.489 444 V N 0.139 120.172 119.914 0.198 0.000 2.270 444 V HA -0.277 3.843 4.120 0.000 0.000 0.245 444 V C 2.173 178.313 176.094 0.077 0.000 1.043 444 V CA 1.865 64.239 62.300 0.123 0.000 1.014 444 V CB -0.560 31.320 31.823 0.096 0.000 0.645 444 V HN 0.260 nan 8.190 nan 0.000 0.447 445 K N 0.252 120.683 120.400 0.052 0.000 2.211 445 K HA -0.050 4.270 4.320 0.000 0.000 0.203 445 K C 2.203 178.818 176.600 0.026 0.000 1.050 445 K CA 1.197 57.502 56.287 0.030 0.000 0.945 445 K CB -0.529 31.979 32.500 0.014 0.000 0.732 445 K HN 0.551 nan 8.250 nan 0.000 0.451 446 G N 1.243 110.049 108.800 0.010 0.000 2.422 446 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 446 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 446 G C 1.456 176.390 174.900 0.055 0.000 1.146 446 G CA 0.404 45.500 45.100 -0.006 0.000 0.769 446 G HN 0.158 nan 8.290 nan 0.000 0.547 447 Q N 0.286 120.136 119.800 0.084 0.000 2.245 447 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 447 Q C 2.383 178.444 176.000 0.102 0.000 0.955 447 Q CA 0.760 56.638 55.803 0.124 0.000 0.870 447 Q CB -0.092 28.702 28.738 0.094 0.000 0.945 447 Q HN 0.652 nan 8.270 nan 0.000 0.461 448 E N 0.761 121.001 120.200 0.067 0.000 2.072 448 E HA -0.100 4.250 4.350 0.000 0.000 0.191 448 E C 1.918 178.548 176.600 0.051 0.000 0.985 448 E CA 0.913 57.340 56.400 0.045 0.000 0.801 448 E CB -0.029 29.693 29.700 0.037 0.000 0.750 448 E HN 0.287 nan 8.360 nan 0.000 0.452 449 A N 0.987 123.846 122.820 0.066 0.000 1.898 449 A HA -0.209 4.111 4.320 0.000 0.000 0.216 449 A C 2.055 179.710 177.584 0.119 0.000 1.181 449 A CA 1.244 53.323 52.037 0.069 0.000 0.620 449 A CB -0.710 18.323 19.000 0.055 0.000 0.819 449 A HN 0.352 nan 8.150 nan 0.000 0.442 450 Y N 0.343 120.635 120.300 -0.013 0.000 2.128 450 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 450 Y C 2.276 178.175 175.900 -0.003 0.000 1.154 450 Y CA 1.863 59.955 58.100 -0.012 0.000 1.149 450 Y CB -0.385 38.060 38.460 -0.024 0.000 0.976 450 Y HN 0.227 nan 8.280 nan 0.000 0.505 451 M N 0.223 119.771 119.600 -0.087 0.000 2.159 451 M HA -0.200 4.280 4.480 0.000 0.000 0.263 451 M C 2.212 178.459 176.300 -0.087 0.000 1.063 451 M CA 1.608 56.813 55.300 -0.159 0.000 1.110 451 M CB -1.176 31.377 32.600 -0.078 0.000 1.374 451 M HN 0.226 nan 8.290 nan 0.000 0.411 452 K N 0.455 120.839 120.400 -0.026 0.000 2.057 452 K HA -0.124 4.197 4.320 0.000 0.000 0.206 452 K C 2.158 178.751 176.600 -0.013 0.000 1.050 452 K CA 1.772 58.053 56.287 -0.010 0.000 0.935 452 K CB 0.075 32.581 32.500 0.011 0.000 0.715 452 K HN 0.401 nan 8.250 nan 0.000 0.439 453 S N 0.791 116.493 115.700 0.002 0.000 2.382 453 S HA -0.125 4.345 4.470 0.000 0.000 0.228 453 S C 2.017 176.603 174.600 -0.023 0.000 1.027 453 S CA 0.863 59.071 58.200 0.014 0.000 0.991 453 S CB -0.528 62.716 63.200 0.074 0.000 0.823 453 S HN 0.259 nan 8.310 nan 0.000 0.469 454 L N 0.920 122.090 121.223 -0.088 0.000 2.027 454 L HA -0.022 4.318 4.340 0.000 0.000 0.206 454 L C 2.711 179.538 176.870 -0.072 0.000 1.074 454 L CA 0.999 55.772 54.840 -0.112 0.000 0.745 454 L CB -0.661 41.271 42.059 -0.213 0.000 0.898 454 L HN 0.249 nan 8.230 nan 0.000 0.433 455 V N -0.230 119.648 119.914 -0.061 0.000 2.515 455 V HA -0.213 3.907 4.120 0.000 0.000 0.250 455 V C 2.074 178.152 176.094 -0.027 0.000 1.058 455 V CA 1.586 63.862 62.300 -0.041 0.000 1.064 455 V CB -0.398 31.407 31.823 -0.031 0.000 0.675 455 V HN 0.469 nan 8.190 nan 0.000 0.461 456 E N -0.325 119.863 120.200 -0.020 0.000 2.447 456 E HA 0.064 4.414 4.350 0.000 0.000 0.195 456 E C 1.116 177.710 176.600 -0.010 0.000 1.028 456 E CA 0.028 56.422 56.400 -0.011 0.000 0.876 456 E CB 0.251 29.949 29.700 -0.003 0.000 0.885 456 E HN 0.439 nan 8.360 nan 0.000 0.500 457 S N 1.331 117.022 115.700 -0.015 0.000 2.563 457 S HA -0.065 4.405 4.470 0.000 0.000 0.294 457 S C 0.642 175.235 174.600 -0.013 0.000 1.279 457 S CA 0.206 58.398 58.200 -0.013 0.000 1.069 457 S CB 0.391 63.578 63.200 -0.020 0.000 0.828 457 S HN 0.110 nan 8.310 nan 0.000 0.497 458 K N 3.692 124.087 120.400 -0.009 0.000 2.440 458 K HA 0.215 4.535 4.320 0.000 0.000 0.206 458 K C 1.036 177.631 176.600 -0.008 0.000 1.025 458 K CA -0.088 56.195 56.287 -0.007 0.000 1.135 458 K CB 0.255 32.752 32.500 -0.004 0.000 0.856 458 K HN 0.663 nan 8.250 nan 0.000 0.502 459 G N 1.100 109.893 108.800 -0.012 0.000 2.614 459 G HA2 -0.013 3.947 3.960 0.000 0.000 0.239 459 G HA3 -0.013 3.947 3.960 0.000 0.000 0.239 459 G C 0.842 175.735 174.900 -0.012 0.000 1.240 459 G CA -0.090 45.002 45.100 -0.014 0.000 0.842 459 G HN 0.243 nan 8.290 nan 0.000 0.584 460 T N -1.955 112.594 114.554 -0.010 0.000 3.054 460 T HA 0.212 4.562 4.350 0.000 0.000 0.255 460 T C 0.512 175.209 174.700 -0.005 0.000 1.035 460 T CA -0.204 61.893 62.100 -0.005 0.000 0.941 460 T CB 0.329 69.196 68.868 -0.001 0.000 1.026 460 T HN 0.363 nan 8.240 nan 0.000 0.533 461 E N 2.747 122.940 120.200 -0.012 0.000 2.390 461 E HA 0.175 4.525 4.350 0.000 0.000 0.261 461 E C -0.611 175.980 176.600 -0.015 0.000 1.076 461 E CA -0.043 56.350 56.400 -0.012 0.000 0.905 461 E CB 0.642 30.329 29.700 -0.021 0.000 0.984 461 E HN 0.396 nan 8.360 nan 0.000 0.427 462 D N 2.452 122.850 120.400 -0.003 0.000 2.329 462 D HA 0.038 4.678 4.640 0.000 0.000 0.232 462 D C 0.871 177.152 176.300 -0.031 0.000 1.088 462 D CA -0.438 53.565 54.000 0.006 0.000 0.835 462 D CB 1.602 42.435 40.800 0.055 0.000 1.078 462 D HN 0.137 nan 8.370 nan 0.000 0.495 463 V N 5.222 125.060 119.914 -0.127 0.000 2.392 463 V HA -0.260 3.860 4.120 0.000 0.000 0.249 463 V C 1.634 177.588 176.094 -0.234 0.000 1.059 463 V CA 1.723 63.882 62.300 -0.235 0.000 1.051 463 V CB -0.560 31.022 31.823 -0.401 0.000 0.658 463 V HN 0.523 nan 8.190 nan 0.000 0.455 464 F N 1.434 121.370 119.950 -0.024 0.000 2.146 464 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 464 F C 2.444 178.240 175.800 -0.007 0.000 1.096 464 F CA 2.027 60.016 58.000 -0.019 0.000 1.275 464 F CB -0.647 38.342 39.000 -0.019 0.000 1.008 464 F HN 0.296 nan 8.300 nan 0.000 0.480 465 K N 0.177 120.677 120.400 0.168 0.000 2.217 465 K HA -0.042 4.278 4.320 0.000 0.000 0.202 465 K C 1.928 178.567 176.600 0.066 0.000 1.051 465 K CA 1.443 57.793 56.287 0.105 0.000 0.952 465 K CB -0.561 31.987 32.500 0.080 0.000 0.736 465 K HN 0.278 nan 8.250 nan 0.000 0.453 466 I N 1.834 122.427 120.570 0.039 0.000 2.286 466 I HA -0.185 3.985 4.170 0.000 0.000 0.245 466 I C 2.697 178.828 176.117 0.025 0.000 1.104 466 I CA 1.123 62.436 61.300 0.022 0.000 1.397 466 I CB -0.114 37.884 38.000 -0.004 0.000 1.072 466 I HN 0.211 nan 8.210 nan 0.000 0.417 467 K N 1.273 121.685 120.400 0.020 0.000 2.097 467 K HA -0.151 4.169 4.320 0.000 0.000 0.205 467 K C 1.691 178.322 176.600 0.051 0.000 1.050 467 K CA 1.648 57.951 56.287 0.026 0.000 0.938 467 K CB -0.047 32.465 32.500 0.019 0.000 0.718 467 K HN 0.354 nan 8.250 nan 0.000 0.442 468 N N -0.191 118.554 118.700 0.076 0.000 2.270 468 N HA -0.139 4.601 4.740 0.000 0.000 0.181 468 N C 1.768 177.313 175.510 0.059 0.000 1.016 468 N CA 0.499 53.593 53.050 0.073 0.000 0.870 468 N CB 0.006 38.543 38.487 0.084 0.000 0.979 468 N HN 0.026 nan 8.380 nan 0.000 0.431 469 R N 1.720 122.252 120.500 0.054 0.000 2.092 469 R HA 0.003 4.343 4.340 0.000 0.000 0.231 469 R C 2.052 178.376 176.300 0.040 0.000 1.119 469 R CA 1.137 57.266 56.100 0.049 0.000 0.970 469 R CB -0.485 29.843 30.300 0.045 0.000 0.864 469 R HN 0.292 nan 8.270 nan 0.000 0.440 470 M N 0.303 119.921 119.600 0.031 0.000 2.086 470 M HA -0.198 4.282 4.480 0.000 0.000 0.261 470 M C 1.375 177.671 176.300 -0.007 0.000 1.067 470 M CA 1.987 57.294 55.300 0.012 0.000 1.116 470 M CB -0.150 32.453 32.600 0.005 0.000 1.348 470 M HN 0.046 nan 8.290 nan 0.000 0.407 471 K N 0.257 120.663 120.400 0.010 0.000 2.097 471 K HA -0.151 4.169 4.320 0.000 0.000 0.206 471 K C 1.604 178.232 176.600 0.047 0.000 1.049 471 K CA 1.652 57.949 56.287 0.017 0.000 0.933 471 K CB -0.335 32.195 32.500 0.050 0.000 0.717 471 K HN 0.440 nan 8.250 nan 0.000 0.442 472 D N 0.669 121.105 120.400 0.059 0.000 2.097 472 D HA -0.110 4.530 4.640 0.000 0.000 0.197 472 D C 2.061 178.406 176.300 0.075 0.000 0.984 472 D CA 0.982 55.031 54.000 0.080 0.000 0.826 472 D CB -0.191 40.655 40.800 0.076 0.000 0.973 472 D HN -0.073 nan 8.370 nan 0.000 0.460 473 V N 1.424 121.368 119.914 0.050 0.000 2.332 473 V HA -0.259 3.861 4.120 0.000 0.000 0.248 473 V C 2.509 178.625 176.094 0.036 0.000 1.055 473 V CA 1.225 63.554 62.300 0.049 0.000 1.038 473 V CB -0.337 31.508 31.823 0.036 0.000 0.651 473 V HN 0.207 nan 8.190 nan 0.000 0.450 474 M N -0.729 118.849 119.600 -0.036 0.000 2.117 474 M HA -0.145 4.335 4.480 0.000 0.000 0.262 474 M C 2.048 178.391 176.300 0.073 0.000 1.065 474 M CA 1.631 56.837 55.300 -0.157 0.000 1.114 474 M CB -1.341 30.917 32.600 -0.571 0.000 1.361 474 M HN 0.363 nan 8.290 nan 0.000 0.408 475 D N 0.610 121.124 120.400 0.189 0.000 2.097 475 D HA -0.147 4.493 4.640 0.000 0.000 0.197 475 D C 1.481 177.918 176.300 0.228 0.000 0.984 475 D CA 1.214 55.420 54.000 0.344 0.000 0.826 475 D CB -0.013 40.957 40.800 0.283 0.000 0.973 475 D HN 0.296 nan 8.370 nan 0.000 0.460 476 D N 0.244 120.735 120.400 0.152 0.000 2.117 476 D HA -0.070 4.570 4.640 0.000 0.000 0.198 476 D C 1.456 177.809 176.300 0.089 0.000 0.982 476 D CA 0.809 54.873 54.000 0.107 0.000 0.828 476 D CB -0.160 40.697 40.800 0.094 0.000 0.967 476 D HN 0.252 nan 8.370 nan 0.000 0.464 477 N N -0.297 118.473 118.700 0.118 0.000 2.250 477 N HA 0.030 4.770 4.740 0.000 0.000 0.190 477 N C 0.312 175.916 175.510 0.156 0.000 1.116 477 N CA 0.185 53.310 53.050 0.125 0.000 0.881 477 N CB 2.092 40.669 38.487 0.150 0.000 1.006 477 N HN 0.007 nan 8.380 nan 0.000 0.491 478 V N 0.479 120.519 119.914 0.210 0.000 2.778 478 V HA 0.416 4.536 4.120 0.000 0.000 0.356 478 V C 0.962 177.329 176.094 0.455 0.000 1.283 478 V CA -0.578 61.897 62.300 0.292 0.000 1.247 478 V CB 0.487 32.461 31.823 0.251 0.000 1.408 478 V HN 0.066 nan 8.190 nan 0.000 0.620 479 G N 0.029 108.987 108.800 0.264 0.000 2.773 479 G HA2 0.464 4.424 3.960 0.000 0.000 0.186 479 G HA3 0.464 4.424 3.960 0.000 0.000 0.186 479 G C 0.949 175.654 174.900 -0.326 0.000 1.411 479 G CA -0.525 44.600 45.100 0.043 0.000 1.054 479 G HN 0.187 nan 8.290 nan 0.000 0.579 480 I N -0.776 119.328 120.570 -0.778 0.000 2.264 480 I HA -0.042 4.128 4.170 0.000 0.000 0.248 480 I C 0.190 175.953 176.117 -0.589 0.000 1.111 480 I CA 1.005 61.829 61.300 -0.793 0.000 1.382 480 I CB -0.144 37.326 38.000 -0.883 0.000 1.060 480 I HN -0.048 nan 8.210 nan 0.000 0.418 481 F N 0.660 120.506 119.950 -0.173 0.000 2.467 481 F HA 0.522 5.050 4.527 0.000 0.000 0.336 481 F C 0.220 175.973 175.800 -0.079 0.000 1.123 481 F CA -0.671 57.261 58.000 -0.114 0.000 0.964 481 F CB 1.163 40.097 39.000 -0.109 0.000 1.136 481 F HN -0.238 nan 8.300 nan 0.000 0.447 482 R N 1.345 121.931 120.500 0.144 0.000 2.795 482 R HA 0.657 4.997 4.340 0.000 0.000 0.275 482 R C -1.739 174.624 176.300 0.106 0.000 0.981 482 R CA -1.169 54.993 56.100 0.103 0.000 0.917 482 R CB 2.493 32.849 30.300 0.093 0.000 1.202 482 R HN 0.711 nan 8.270 nan 0.000 0.469 483 D N -0.927 119.558 120.400 0.143 0.000 2.661 483 D HA 0.246 4.886 4.640 0.000 0.000 0.228 483 D C 0.689 177.100 176.300 0.184 0.000 1.210 483 D CA -0.870 53.228 54.000 0.163 0.000 0.826 483 D CB 1.288 42.191 40.800 0.171 0.000 1.542 483 D HN 0.393 nan 8.370 nan 0.000 0.447 484 G N 0.718 109.622 108.800 0.173 0.000 2.529 484 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 484 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 484 G C -0.830 174.133 174.900 0.105 0.000 1.177 484 G CA 1.074 46.263 45.100 0.148 0.000 0.773 484 G HN 0.523 nan 8.290 nan 0.000 0.573 485 P HA -0.109 nan 4.420 nan 0.000 0.215 485 P C 1.160 178.409 177.300 -0.086 0.000 1.157 485 P CA 1.488 64.567 63.100 -0.036 0.000 0.874 485 P CB -0.157 31.481 31.700 -0.103 0.000 0.790 486 H N -1.788 117.315 119.070 0.054 0.000 2.428 486 H HA 0.050 4.607 4.556 0.000 0.000 0.296 486 H C 1.909 177.276 175.328 0.065 0.000 1.062 486 H CA 0.805 56.887 56.048 0.057 0.000 1.350 486 H CB -0.853 28.945 29.762 0.060 0.000 1.403 486 H HN 0.032 nan 8.280 nan 0.000 0.533 487 L N 0.126 121.460 121.223 0.186 0.000 2.093 487 L HA -0.158 4.182 4.340 0.000 0.000 0.208 487 L C 2.424 179.353 176.870 0.097 0.000 1.085 487 L CA 1.228 56.152 54.840 0.140 0.000 0.755 487 L CB -0.188 41.954 42.059 0.139 0.000 0.904 487 L HN 0.268 nan 8.230 nan 0.000 0.435 488 E N 0.768 121.014 120.200 0.077 0.000 2.058 488 E HA -0.245 4.105 4.350 0.000 0.000 0.194 488 E C 2.104 178.730 176.600 0.043 0.000 0.997 488 E CA 1.609 58.040 56.400 0.051 0.000 0.801 488 E CB 0.091 29.811 29.700 0.033 0.000 0.746 488 E HN 0.286 nan 8.360 nan 0.000 0.450 489 K N -0.202 120.220 120.400 0.037 0.000 2.097 489 K HA -0.084 4.236 4.320 0.000 0.000 0.205 489 K C 2.362 178.995 176.600 0.056 0.000 1.050 489 K CA 1.335 57.643 56.287 0.036 0.000 0.938 489 K CB -0.138 32.373 32.500 0.018 0.000 0.718 489 K HN 0.190 nan 8.250 nan 0.000 0.442 490 S N 0.798 116.544 115.700 0.076 0.000 2.355 490 S HA -0.112 4.358 4.470 0.000 0.000 0.222 490 S C 2.196 176.831 174.600 0.059 0.000 1.031 490 S CA 1.093 59.337 58.200 0.073 0.000 0.993 490 S CB -0.735 62.517 63.200 0.086 0.000 0.859 490 S HN 0.009 nan 8.310 nan 0.000 0.453 491 V N 2.169 122.118 119.914 0.058 0.000 2.332 491 V HA -0.168 3.952 4.120 0.000 0.000 0.248 491 V C 2.822 178.946 176.094 0.050 0.000 1.055 491 V CA 2.262 64.592 62.300 0.049 0.000 1.038 491 V CB -0.808 31.042 31.823 0.045 0.000 0.651 491 V HN 0.410 nan 8.190 nan 0.000 0.450 492 K N 0.318 120.746 120.400 0.047 0.000 2.057 492 K HA -0.169 4.151 4.320 0.000 0.000 0.206 492 K C 2.168 178.800 176.600 0.054 0.000 1.050 492 K CA 1.674 57.989 56.287 0.046 0.000 0.935 492 K CB -0.291 32.231 32.500 0.037 0.000 0.715 492 K HN 0.543 nan 8.250 nan 0.000 0.439 493 E N -0.294 119.938 120.200 0.053 0.000 2.152 493 E HA -0.099 4.251 4.350 0.000 0.000 0.192 493 E C 1.822 178.461 176.600 0.065 0.000 0.983 493 E CA 0.648 57.081 56.400 0.055 0.000 0.818 493 E CB 0.047 29.778 29.700 0.052 0.000 0.758 493 E HN 0.224 nan 8.360 nan 0.000 0.467 494 L N 0.680 121.942 121.223 0.065 0.000 2.027 494 L HA -0.177 4.163 4.340 0.000 0.000 0.206 494 L C 2.680 179.623 176.870 0.121 0.000 1.074 494 L CA 1.541 56.426 54.840 0.075 0.000 0.745 494 L CB -0.465 41.625 42.059 0.052 0.000 0.898 494 L HN 0.231 nan 8.230 nan 0.000 0.433 495 E N 0.458 120.729 120.200 0.119 0.000 2.118 495 E HA -0.305 4.045 4.350 0.000 0.000 0.195 495 E C 2.087 178.796 176.600 0.182 0.000 0.992 495 E CA 1.562 58.064 56.400 0.170 0.000 0.804 495 E CB 0.018 29.788 29.700 0.117 0.000 0.741 495 E HN 0.464 nan 8.360 nan 0.000 0.458 496 E N -0.294 119.975 120.200 0.116 0.000 2.106 496 E HA -0.178 4.172 4.350 0.000 0.000 0.192 496 E C 2.054 178.703 176.600 0.083 0.000 0.984 496 E CA 0.566 57.018 56.400 0.086 0.000 0.806 496 E CB 0.061 29.797 29.700 0.060 0.000 0.750 496 E HN 0.234 nan 8.360 nan 0.000 0.458 497 L N 0.523 121.803 121.223 0.096 0.000 2.083 497 L HA -0.168 4.172 4.340 0.000 0.000 0.209 497 L C 2.203 179.139 176.870 0.108 0.000 1.083 497 L CA 1.587 56.478 54.840 0.084 0.000 0.752 497 L CB -1.173 40.934 42.059 0.080 0.000 0.899 497 L HN 0.321 nan 8.230 nan 0.000 0.433 498 Y N 0.556 120.876 120.300 0.033 0.000 2.181 498 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 498 Y C 2.389 178.313 175.900 0.039 0.000 1.146 498 Y CA 1.785 59.907 58.100 0.037 0.000 1.164 498 Y CB -0.157 38.345 38.460 0.070 0.000 0.982 498 Y HN 0.156 nan 8.280 nan 0.000 0.515 499 K N 0.042 120.389 120.400 -0.089 0.000 2.148 499 K HA -0.116 4.204 4.320 0.000 0.000 0.204 499 K C 1.966 178.485 176.600 -0.134 0.000 1.050 499 K CA 1.575 57.761 56.287 -0.168 0.000 0.942 499 K CB -0.078 32.408 32.500 -0.024 0.000 0.724 499 K HN 0.276 nan 8.250 nan 0.000 0.446 500 K N 0.578 120.938 120.400 -0.067 0.000 2.228 500 K HA -0.048 4.272 4.320 0.000 0.000 0.202 500 K C 2.190 178.750 176.600 -0.065 0.000 1.051 500 K CA 1.293 57.552 56.287 -0.048 0.000 0.960 500 K CB 0.061 32.553 32.500 -0.013 0.000 0.743 500 K HN 0.134 nan 8.250 nan 0.000 0.458 501 S N 1.442 117.091 115.700 -0.085 0.000 2.442 501 S HA -0.124 4.346 4.470 0.000 0.000 0.236 501 S C 1.596 176.140 174.600 -0.093 0.000 1.007 501 S CA 0.986 59.140 58.200 -0.077 0.000 0.965 501 S CB -0.116 63.056 63.200 -0.048 0.000 0.773 501 S HN 0.200 nan 8.310 nan 0.000 0.504 502 K N 1.262 121.577 120.400 -0.142 0.000 2.487 502 K HA 0.213 4.533 4.320 0.000 0.000 0.192 502 K C 0.437 177.003 176.600 -0.056 0.000 1.027 502 K CA 0.307 56.532 56.287 -0.103 0.000 1.054 502 K CB -0.001 32.401 32.500 -0.163 0.000 0.824 502 K HN 0.350 nan 8.250 nan 0.000 0.510 503 N N 0.681 119.348 118.700 -0.055 0.000 2.338 503 N HA 0.066 4.806 4.740 0.000 0.000 0.251 503 N C -0.695 174.795 175.510 -0.034 0.000 1.199 503 N CA -0.002 53.026 53.050 -0.036 0.000 0.879 503 N CB 1.012 39.480 38.487 -0.031 0.000 1.159 503 N HN -0.133 nan 8.380 nan 0.000 0.514 504 V N 0.311 120.199 119.914 -0.043 0.000 2.881 504 V HA 0.547 4.667 4.120 0.000 0.000 0.303 504 V C 0.922 176.988 176.094 -0.046 0.000 1.070 504 V CA -0.278 61.992 62.300 -0.051 0.000 1.074 504 V CB 1.463 33.240 31.823 -0.076 0.000 1.012 504 V HN 0.270 nan 8.190 nan 0.000 0.482 505 G N 3.450 112.223 108.800 -0.045 0.000 2.638 505 G HA2 0.754 4.714 3.960 0.000 0.000 0.302 505 G HA3 0.754 4.714 3.960 0.000 0.000 0.302 505 G C -1.152 173.723 174.900 -0.042 0.000 1.365 505 G CA -0.639 44.439 45.100 -0.037 0.000 0.987 505 G HN 0.873 nan 8.290 nan 0.000 0.495 506 I N -1.524 119.021 120.570 -0.042 0.000 2.892 506 I HA 0.591 4.761 4.170 0.000 0.000 0.306 506 I C 0.455 176.559 176.117 -0.020 0.000 1.078 506 I CA -1.327 59.950 61.300 -0.038 0.000 1.032 506 I CB 2.722 40.684 38.000 -0.063 0.000 1.229 506 I HN 0.467 nan 8.210 nan 0.000 0.435 507 K N 1.527 121.923 120.400 -0.007 0.000 2.098 507 K HA 0.155 4.475 4.320 0.000 0.000 0.203 507 K C 0.210 176.804 176.600 -0.010 0.000 1.051 507 K CA 0.714 57.000 56.287 -0.002 0.000 0.957 507 K CB -0.056 32.450 32.500 0.011 0.000 0.738 507 K HN 0.579 nan 8.250 nan 0.000 0.447 508 N N 1.983 120.674 118.700 -0.016 0.000 2.408 508 N HA 0.019 4.759 4.740 0.000 0.000 0.257 508 N C 0.296 175.782 175.510 -0.040 0.000 1.064 508 N CA 0.124 53.156 53.050 -0.030 0.000 0.952 508 N CB 1.622 40.087 38.487 -0.037 0.000 1.093 508 N HN -0.072 nan 8.380 nan 0.000 0.490 509 K N 1.594 121.973 120.400 -0.034 0.000 2.400 509 K HA 0.018 4.338 4.320 0.000 0.000 0.194 509 K C 0.526 177.107 176.600 -0.033 0.000 1.033 509 K CA 0.179 56.449 56.287 -0.029 0.000 1.021 509 K CB 0.190 32.682 32.500 -0.014 0.000 0.808 509 K HN 0.583 nan 8.250 nan 0.000 0.505 510 R N -0.032 120.431 120.500 -0.062 0.000 2.784 510 R HA 0.026 4.366 4.340 0.000 0.000 0.266 510 R C 0.456 176.711 176.300 -0.076 0.000 1.044 510 R CA 0.192 56.242 56.100 -0.084 0.000 1.151 510 R CB 0.183 30.323 30.300 -0.267 0.000 1.037 510 R HN 0.010 nan 8.270 nan 0.000 0.478 511 L N 0.560 121.786 121.223 0.006 0.000 2.513 511 L HA 0.095 4.435 4.340 0.000 0.000 0.222 511 L C 0.832 177.741 176.870 0.064 0.000 1.096 511 L CA -0.221 54.641 54.840 0.037 0.000 0.857 511 L CB -0.305 41.795 42.059 0.070 0.000 1.026 511 L HN 0.723 nan 8.230 nan 0.000 0.469 512 H N -0.660 118.423 119.070 0.021 0.000 2.502 512 H HA 0.440 4.996 4.556 0.000 0.000 0.338 512 H C 0.485 175.827 175.328 0.025 0.000 1.155 512 H CA -0.414 55.648 56.048 0.025 0.000 1.237 512 H CB 1.220 30.994 29.762 0.020 0.000 1.534 512 H HN -0.033 nan 8.280 nan 0.000 0.523 513 A N 2.635 125.506 122.820 0.085 0.000 2.151 513 A HA -0.293 4.028 4.320 0.000 0.000 0.271 513 A C -0.015 177.531 177.584 -0.064 0.000 1.348 513 A CA 1.150 53.205 52.037 0.030 0.000 0.763 513 A CB -2.248 16.811 19.000 0.099 0.000 1.117 513 A HN 0.765 nan 8.150 nan 0.000 0.342 514 N N 0.360 119.026 118.700 -0.056 0.000 2.626 514 N HA 0.444 5.184 4.740 0.000 0.000 0.242 514 N C -1.788 173.695 175.510 -0.046 0.000 1.005 514 N CA -2.227 50.780 53.050 -0.071 0.000 0.905 514 N CB 1.404 39.839 38.487 -0.088 0.000 1.128 514 N HN 0.063 nan 8.380 nan 0.000 0.512 515 P HA -0.111 nan 4.420 nan 0.000 0.216 515 P C 0.985 178.260 177.300 -0.042 0.000 1.150 515 P CA 1.023 64.115 63.100 -0.015 0.000 0.837 515 P CB 0.577 32.295 31.700 0.031 0.000 0.786 516 E N -0.500 119.682 120.200 -0.029 0.000 2.072 516 E HA -0.140 4.210 4.350 0.000 0.000 0.191 516 E C 1.927 178.424 176.600 -0.172 0.000 0.985 516 E CA 0.584 56.938 56.400 -0.077 0.000 0.801 516 E CB -0.518 29.172 29.700 -0.017 0.000 0.750 516 E HN 0.118 nan 8.360 nan 0.000 0.452 517 L N 0.798 121.940 121.223 -0.134 0.000 2.046 517 L HA -0.194 4.146 4.340 0.000 0.000 0.208 517 L C 2.098 178.781 176.870 -0.313 0.000 1.077 517 L CA 1.501 56.261 54.840 -0.135 0.000 0.747 517 L CB -0.189 41.850 42.059 -0.034 0.000 0.896 517 L HN 0.225 nan 8.230 nan 0.000 0.432 518 E N -0.354 119.625 120.200 -0.367 0.000 2.070 518 E HA -0.262 4.089 4.350 0.000 0.000 0.197 518 E C 2.028 178.116 176.600 -0.853 0.000 1.004 518 E CA 1.536 57.483 56.400 -0.754 0.000 0.805 518 E CB 0.004 29.507 29.700 -0.329 0.000 0.744 518 E HN 0.444 nan 8.360 nan 0.000 0.451 519 E N 0.278 120.184 120.200 -0.489 0.000 2.110 519 E HA -0.180 4.170 4.350 0.000 0.000 0.193 519 E C 2.057 178.415 176.600 -0.404 0.000 0.988 519 E CA 1.011 57.151 56.400 -0.434 0.000 0.804 519 E CB -0.291 29.092 29.700 -0.529 0.000 0.745 519 E HN 0.272 nan 8.360 nan 0.000 0.458 520 A N 1.075 123.668 122.820 -0.379 0.000 1.978 520 A HA -0.197 4.123 4.320 0.000 0.000 0.220 520 A C 1.948 179.454 177.584 -0.130 0.000 1.170 520 A CA 1.738 53.633 52.037 -0.238 0.000 0.636 520 A CB -0.712 18.174 19.000 -0.190 0.000 0.810 520 A HN 0.461 nan 8.150 nan 0.000 0.448 521 Y N -2.644 117.587 120.300 -0.115 0.000 2.507 521 Y HA 0.368 4.918 4.550 0.000 0.000 0.263 521 Y C 1.959 177.867 175.900 0.014 0.000 1.093 521 Y CA 0.024 58.102 58.100 -0.036 0.000 1.285 521 Y CB -0.158 38.255 38.460 -0.077 0.000 1.115 521 Y HN 0.076 nan 8.280 nan 0.000 0.533 522 R N 0.563 120.982 120.500 -0.135 0.000 2.093 522 R HA 0.011 4.351 4.340 0.000 0.000 0.224 522 R C 2.069 178.353 176.300 -0.028 0.000 1.101 522 R CA 1.194 57.273 56.100 -0.035 0.000 0.979 522 R CB -0.462 29.745 30.300 -0.155 0.000 0.877 522 R HN 0.284 nan 8.270 nan 0.000 0.441 523 V N 1.900 121.770 119.914 -0.074 0.000 2.287 523 V HA -0.170 3.950 4.120 0.000 0.000 0.248 523 V C -0.893 175.212 176.094 0.019 0.000 1.053 523 V CA 1.934 64.207 62.300 -0.045 0.000 1.027 523 V CB -1.116 30.656 31.823 -0.085 0.000 0.646 523 V HN 0.197 nan 8.190 nan 0.000 0.447 524 P HA -0.159 nan 4.420 nan 0.000 0.218 524 P C 1.943 179.300 177.300 0.095 0.000 1.148 524 P CA 1.632 64.824 63.100 0.154 0.000 0.822 524 P CB -0.093 31.710 31.700 0.172 0.000 0.784 525 M N -2.272 117.349 119.600 0.036 0.000 2.132 525 M HA -0.115 4.366 4.480 0.000 0.000 0.263 525 M C 2.149 178.394 176.300 -0.093 0.000 1.065 525 M CA 1.869 57.139 55.300 -0.051 0.000 1.122 525 M CB -0.674 31.923 32.600 -0.004 0.000 1.365 525 M HN -0.053 nan 8.290 nan 0.000 0.411 526 M N -0.086 119.485 119.600 -0.049 0.000 2.159 526 M HA -0.195 4.285 4.480 0.000 0.000 0.263 526 M C 2.059 178.313 176.300 -0.077 0.000 1.063 526 M CA 1.456 56.721 55.300 -0.059 0.000 1.110 526 M CB -0.472 32.110 32.600 -0.030 0.000 1.374 526 M HN 0.281 nan 8.290 nan 0.000 0.411 527 L N 0.066 121.263 121.223 -0.044 0.000 2.093 527 L HA -0.207 4.133 4.340 0.000 0.000 0.208 527 L C 2.384 179.167 176.870 -0.145 0.000 1.085 527 L CA 1.299 56.119 54.840 -0.032 0.000 0.755 527 L CB -0.423 41.702 42.059 0.111 0.000 0.904 527 L HN 0.274 nan 8.230 nan 0.000 0.435 528 K N -0.748 119.478 120.400 -0.291 0.000 2.103 528 K HA -0.087 4.233 4.320 0.000 0.000 0.204 528 K C 2.011 178.458 176.600 -0.256 0.000 1.052 528 K CA 0.965 56.965 56.287 -0.478 0.000 0.945 528 K CB -0.192 31.782 32.500 -0.878 0.000 0.722 528 K HN 0.105 nan 8.250 nan 0.000 0.443 529 V N 1.727 121.497 119.914 -0.239 0.000 2.358 529 V HA -0.232 3.888 4.120 0.000 0.000 0.246 529 V C 2.436 178.396 176.094 -0.223 0.000 1.047 529 V CA 2.010 64.156 62.300 -0.258 0.000 1.035 529 V CB -0.655 30.995 31.823 -0.288 0.000 0.658 529 V HN 0.346 nan 8.190 nan 0.000 0.452 530 A N -0.217 122.510 122.820 -0.155 0.000 1.908 530 A HA -0.188 4.132 4.320 0.000 0.000 0.218 530 A C 2.223 179.767 177.584 -0.067 0.000 1.181 530 A CA 1.867 53.835 52.037 -0.115 0.000 0.627 530 A CB -0.606 18.339 19.000 -0.092 0.000 0.818 530 A HN 0.495 nan 8.150 nan 0.000 0.445 531 L N -0.822 120.380 121.223 -0.035 0.000 2.079 531 L HA -0.270 4.070 4.340 0.000 0.000 0.210 531 L C 2.698 179.581 176.870 0.022 0.000 1.081 531 L CA 1.305 56.158 54.840 0.022 0.000 0.752 531 L CB -0.603 41.510 42.059 0.090 0.000 0.896 531 L HN 0.518 nan 8.230 nan 0.000 0.433 532 C N -1.323 117.980 119.300 0.004 0.000 2.446 532 C HA -0.105 4.355 4.460 0.000 0.000 0.277 532 C C 2.758 177.729 174.990 -0.032 0.000 1.275 532 C CA 0.399 59.408 59.018 -0.015 0.000 1.727 532 C CB -0.481 27.225 27.740 -0.057 0.000 2.010 532 C HN 0.350 nan 8.230 nan 0.000 0.486 533 V N 1.555 121.436 119.914 -0.054 0.000 2.244 533 V HA -0.176 3.944 4.120 0.000 0.000 0.244 533 V C 2.740 178.866 176.094 0.054 0.000 1.042 533 V CA 2.257 64.562 62.300 0.007 0.000 1.006 533 V CB -1.499 30.346 31.823 0.038 0.000 0.641 533 V HN 0.566 nan 8.190 nan 0.000 0.446 534 A N 0.754 123.598 122.820 0.041 0.000 1.851 534 A HA -0.302 4.018 4.320 0.000 0.000 0.216 534 A C 2.243 179.865 177.584 0.064 0.000 1.195 534 A CA 2.635 54.710 52.037 0.064 0.000 0.622 534 A CB -0.648 18.379 19.000 0.044 0.000 0.831 534 A HN 0.498 nan 8.150 nan 0.000 0.444 535 K N 0.174 120.599 120.400 0.041 0.000 2.097 535 K HA -0.053 4.267 4.320 0.000 0.000 0.206 535 K C 1.837 178.465 176.600 0.046 0.000 1.049 535 K CA 2.034 58.343 56.287 0.037 0.000 0.933 535 K CB -1.170 31.336 32.500 0.010 0.000 0.717 535 K HN 0.308 nan 8.250 nan 0.000 0.442 536 G N -0.174 108.648 108.800 0.037 0.000 2.432 536 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 536 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 536 G C 1.630 176.539 174.900 0.015 0.000 1.135 536 G CA 0.938 46.063 45.100 0.041 0.000 0.767 536 G HN 0.472 nan 8.290 nan 0.000 0.550 537 A N 0.268 123.116 122.820 0.047 0.000 1.929 537 A HA 0.167 4.487 4.320 0.000 0.000 0.216 537 A C 2.303 179.972 177.584 0.143 0.000 1.176 537 A CA 1.502 53.607 52.037 0.113 0.000 0.628 537 A CB -0.338 18.798 19.000 0.225 0.000 0.816 537 A HN 0.419 nan 8.150 nan 0.000 0.444 538 L N 0.078 121.358 121.223 0.095 0.000 2.027 538 L HA -0.107 4.234 4.340 0.000 0.000 0.206 538 L C 1.362 178.244 176.870 0.019 0.000 1.074 538 L CA 2.517 57.402 54.840 0.075 0.000 0.745 538 L CB -0.601 41.502 42.059 0.073 0.000 0.898 538 L HN 0.294 nan 8.230 nan 0.000 0.433 539 D N -0.582 119.832 120.400 0.025 0.000 2.269 539 D HA -0.074 4.566 4.640 0.000 0.000 0.208 539 D C 0.995 177.175 176.300 -0.200 0.000 0.963 539 D CA 0.660 54.681 54.000 0.035 0.000 0.864 539 D CB -0.188 40.728 40.800 0.194 0.000 0.936 539 D HN 0.196 nan 8.370 nan 0.000 0.505 540 R N 1.308 121.595 120.500 -0.354 0.000 2.429 540 R HA 0.118 4.458 4.340 0.000 0.000 0.302 540 R C -0.325 175.497 176.300 -0.797 0.000 1.268 540 R CA -0.040 55.519 56.100 -0.902 0.000 1.090 540 R CB -0.154 29.782 30.300 -0.608 0.000 1.102 540 R HN -0.059 nan 8.270 nan 0.000 0.522 541 T N 1.671 115.511 114.554 -1.190 0.000 3.945 541 T HA 0.221 4.571 4.350 0.000 0.000 0.306 541 T C -0.290 173.894 174.700 -0.859 0.000 1.475 541 T CA -0.534 60.924 62.100 -1.070 0.000 1.177 541 T CB -0.321 67.807 68.868 -1.233 0.000 1.272 541 T HN 0.768 nan 8.240 nan 0.000 0.930 542 E N -0.346 119.564 120.200 -0.484 0.000 2.427 542 E HA 0.526 4.876 4.350 0.000 0.000 0.279 542 E C -1.677 174.874 176.600 -0.081 0.000 1.120 542 E CA -1.185 55.099 56.400 -0.193 0.000 0.869 542 E CB 0.471 30.004 29.700 -0.279 0.000 1.393 542 E HN 0.066 nan 8.360 nan 0.000 0.443 543 S N 0.096 115.784 115.700 -0.021 0.000 2.498 543 S HA 0.644 5.114 4.470 0.000 0.000 0.317 543 S C -0.970 173.628 174.600 -0.004 0.000 1.090 543 S CA -0.707 57.476 58.200 -0.028 0.000 1.089 543 S CB 0.987 64.190 63.200 0.005 0.000 0.997 543 S HN 0.458 nan 8.310 nan 0.000 0.470 544 R N 1.814 122.320 120.500 0.010 0.000 2.522 544 R HA 0.536 4.876 4.340 0.000 0.000 0.283 544 R C 0.663 177.039 176.300 0.126 0.000 1.074 544 R CA 0.338 56.406 56.100 -0.054 0.000 0.925 544 R CB 0.944 30.994 30.300 -0.417 0.000 1.205 544 R HN 0.900 nan 8.270 nan 0.000 0.436 545 G N 2.408 111.320 108.800 0.187 0.000 2.634 545 G HA2 -0.449 3.511 3.960 0.000 0.000 0.309 545 G HA3 -0.449 3.511 3.960 0.000 0.000 0.309 545 G C 0.708 175.778 174.900 0.283 0.000 1.265 545 G CA 0.537 45.825 45.100 0.314 0.000 0.998 545 G HN 0.858 nan 8.290 nan 0.000 0.551 546 A N -0.296 122.711 122.820 0.311 0.000 2.206 546 A HA 0.222 4.542 4.320 0.000 0.000 0.211 546 A C 1.158 178.901 177.584 0.264 0.000 1.158 546 A CA 1.507 53.690 52.037 0.243 0.000 0.761 546 A CB -0.386 18.760 19.000 0.244 0.000 0.801 546 A HN 0.973 nan 8.150 nan 0.000 0.473 547 H N 1.684 120.893 119.070 0.231 0.000 2.761 547 H HA 0.225 4.781 4.556 0.000 0.000 0.284 547 H C -1.178 174.204 175.328 0.091 0.000 1.105 547 H CA -0.389 55.770 56.048 0.185 0.000 1.352 547 H CB 0.121 30.039 29.762 0.260 0.000 1.423 547 H HN 0.242 nan 8.280 nan 0.000 0.464 548 N N 5.467 124.014 118.700 -0.255 0.000 2.479 548 N HA 0.180 4.920 4.740 0.000 0.000 0.261 548 N C -0.552 174.845 175.510 -0.189 0.000 0.979 548 N CA -0.682 52.257 53.050 -0.184 0.000 0.930 548 N CB 1.541 39.986 38.487 -0.069 0.000 1.172 548 N HN 0.491 nan 8.380 nan 0.000 0.499 549 R N 1.777 122.172 120.500 -0.176 0.000 2.215 549 R HA 0.178 4.518 4.340 0.000 0.000 0.336 549 R C 0.956 177.292 176.300 0.059 0.000 0.996 549 R CA -0.294 55.783 56.100 -0.038 0.000 0.847 549 R CB 0.969 31.283 30.300 0.022 0.000 1.127 549 R HN 0.618 nan 8.270 nan 0.000 0.465 550 E N 0.997 121.236 120.200 0.066 0.000 2.204 550 E HA -0.180 4.170 4.350 0.000 0.000 0.194 550 E C 0.425 177.009 176.600 -0.027 0.000 0.989 550 E CA 1.313 57.719 56.400 0.011 0.000 0.824 550 E CB 0.338 30.011 29.700 -0.045 0.000 0.756 550 E HN 0.543 nan 8.360 nan 0.000 0.477 551 D N -0.709 119.683 120.400 -0.013 0.000 2.349 551 D HA -0.123 4.517 4.640 0.000 0.000 0.215 551 D C -0.001 176.021 176.300 -0.462 0.000 1.016 551 D CA 0.435 54.326 54.000 -0.181 0.000 0.870 551 D CB -0.120 40.606 40.800 -0.123 0.000 0.917 551 D HN 0.236 nan 8.370 nan 0.000 0.524 552 Y N 0.020 120.311 120.300 -0.016 0.000 2.569 552 Y HA 0.255 4.805 4.550 0.000 0.000 0.310 552 Y C -1.877 174.009 175.900 -0.022 0.000 1.021 552 Y CA -1.773 56.317 58.100 -0.016 0.000 1.152 552 Y CB 1.552 39.993 38.460 -0.032 0.000 1.140 552 Y HN -0.139 nan 8.280 nan 0.000 0.621 553 P HA -0.153 nan 4.420 nan 0.000 0.226 553 P C -0.278 177.062 177.300 0.067 0.000 1.146 553 P CA 1.129 64.263 63.100 0.056 0.000 0.773 553 P CB 0.481 32.196 31.700 0.026 0.000 0.772 554 K N 0.193 120.644 120.400 0.084 0.000 2.156 554 K HA 0.386 4.706 4.320 0.000 0.000 0.250 554 K C 0.342 177.006 176.600 0.106 0.000 0.955 554 K CA -0.966 55.376 56.287 0.091 0.000 0.855 554 K CB 1.668 34.215 32.500 0.078 0.000 1.101 554 K HN -0.185 nan 8.250 nan 0.000 0.434 555 R N 1.997 122.573 120.500 0.128 0.000 2.248 555 R HA -0.001 4.339 4.340 0.000 0.000 0.328 555 R C -0.803 175.588 176.300 0.153 0.000 1.067 555 R CA -0.189 55.981 56.100 0.116 0.000 0.924 555 R CB 0.360 30.732 30.300 0.121 0.000 1.013 555 R HN 0.542 nan 8.270 nan 0.000 0.454 556 D N 3.661 124.155 120.400 0.156 0.000 2.479 556 D HA 0.045 4.685 4.640 0.000 0.000 0.218 556 D C -0.313 176.084 176.300 0.163 0.000 1.131 556 D CA -0.287 53.831 54.000 0.197 0.000 0.916 556 D CB 0.820 41.819 40.800 0.332 0.000 1.022 556 D HN 0.483 nan 8.370 nan 0.000 0.515 557 D N 2.890 123.356 120.400 0.110 0.000 2.378 557 D HA 0.003 4.643 4.640 0.000 0.000 0.227 557 D C 1.728 178.043 176.300 0.025 0.000 1.012 557 D CA 0.276 54.309 54.000 0.055 0.000 0.905 557 D CB 0.745 41.551 40.800 0.011 0.000 0.895 557 D HN 0.560 nan 8.370 nan 0.000 0.532 558 I N 0.254 120.838 120.570 0.023 0.000 2.556 558 I HA -0.073 4.097 4.170 0.000 0.000 0.251 558 I C 1.562 177.617 176.117 -0.104 0.000 1.105 558 I CA 0.438 61.721 61.300 -0.028 0.000 1.436 558 I CB 0.149 38.138 38.000 -0.018 0.000 1.139 558 I HN -0.125 nan 8.210 nan 0.000 0.438 559 N N -0.881 117.723 118.700 -0.160 0.000 2.282 559 N HA 0.012 4.753 4.740 0.000 0.000 0.185 559 N C 0.330 175.366 175.510 -0.789 0.000 1.099 559 N CA 0.529 53.295 53.050 -0.474 0.000 0.878 559 N CB 0.495 38.645 38.487 -0.562 0.000 0.993 559 N HN 0.364 nan 8.380 nan 0.000 0.481 560 W N 0.595 121.838 121.300 -0.095 0.000 2.300 560 W HA 0.366 5.026 4.660 0.000 0.000 0.366 560 W C 0.028 176.505 176.519 -0.071 0.000 0.913 560 W CA -0.529 56.745 57.345 -0.117 0.000 2.200 560 W CB 0.125 29.501 29.460 -0.140 0.000 1.182 560 W HN -0.165 nan 8.180 nan 0.000 0.586 561 L N 4.010 125.290 121.223 0.094 0.000 2.480 561 L HA 0.296 4.636 4.340 0.000 0.000 0.243 561 L C 0.327 177.265 176.870 0.114 0.000 1.315 561 L CA 0.514 55.412 54.840 0.097 0.000 1.231 561 L CB -1.490 40.600 42.059 0.053 0.000 1.444 561 L HN 0.214 nan 8.230 nan 0.000 0.409 562 N N 0.952 119.760 118.700 0.181 0.000 3.344 562 N HA 0.479 5.219 4.740 0.000 0.000 0.296 562 N C -1.284 174.425 175.510 0.331 0.000 1.571 562 N CA -1.205 51.977 53.050 0.220 0.000 0.844 562 N CB 1.394 39.995 38.487 0.190 0.000 1.718 562 N HN 0.165 nan 8.380 nan 0.000 0.589 563 R N 0.329 121.032 120.500 0.338 0.000 2.561 563 R HA 0.331 4.671 4.340 0.000 0.000 0.297 563 R C -1.291 175.210 176.300 0.335 0.000 0.969 563 R CA -0.301 56.002 56.100 0.338 0.000 0.879 563 R CB 1.959 32.384 30.300 0.209 0.000 1.178 563 R HN 0.605 nan 8.270 nan 0.000 0.445 564 T N 5.503 120.246 114.554 0.314 0.000 2.814 564 T HA 0.266 4.616 4.350 0.000 0.000 0.297 564 T C -0.083 174.586 174.700 -0.052 0.000 0.956 564 T CA -0.086 62.072 62.100 0.098 0.000 1.123 564 T CB 0.276 69.243 68.868 0.165 0.000 0.902 564 T HN 0.319 nan 8.240 nan 0.000 0.528 565 L N 3.192 124.300 121.223 -0.191 0.000 2.294 565 L HA 0.653 4.993 4.340 0.000 0.000 0.283 565 L C 0.296 177.075 176.870 -0.152 0.000 1.015 565 L CA -0.956 53.807 54.840 -0.128 0.000 0.831 565 L CB 1.161 43.159 42.059 -0.103 0.000 1.217 565 L HN 0.653 nan 8.230 nan 0.000 0.420 566 A N 2.829 125.591 122.820 -0.097 0.000 2.312 566 A HA 0.886 5.206 4.320 0.000 0.000 0.326 566 A C -0.123 177.440 177.584 -0.035 0.000 1.172 566 A CA -0.343 51.649 52.037 -0.074 0.000 0.821 566 A CB 1.357 20.329 19.000 -0.047 0.000 1.166 566 A HN 0.698 nan 8.150 nan 0.000 0.493 567 S N 0.521 116.211 115.700 -0.016 0.000 2.671 567 S HA 0.745 5.215 4.470 0.000 0.000 0.277 567 S C -1.188 173.478 174.600 0.111 0.000 1.165 567 S CA -0.513 57.706 58.200 0.032 0.000 0.822 567 S CB 1.419 64.610 63.200 -0.015 0.000 1.150 567 S HN 1.053 nan 8.310 nan 0.000 0.479 568 W N 1.892 123.142 121.300 -0.084 0.000 1.713 568 W HA 0.359 5.019 4.660 0.000 0.000 0.303 568 W C -2.966 173.521 176.519 -0.053 0.000 0.915 568 W CA -1.732 55.568 57.345 -0.075 0.000 1.751 568 W CB 0.988 30.395 29.460 -0.089 0.000 1.955 568 W HN 0.576 nan 8.180 nan 0.000 0.405 569 P HA -0.179 nan 4.420 nan 0.000 0.214 569 P C 0.497 177.846 177.300 0.082 0.000 1.163 569 P CA 1.722 64.853 63.100 0.051 0.000 0.889 569 P CB 0.200 31.894 31.700 -0.010 0.000 0.790 570 N N -0.495 118.233 118.700 0.047 0.000 2.420 570 N HA 0.069 4.810 4.740 0.000 0.000 0.249 570 N C -1.663 173.962 175.510 0.191 0.000 1.033 570 N CA -2.119 50.974 53.050 0.072 0.000 0.944 570 N CB 0.786 39.277 38.487 0.006 0.000 1.113 570 N HN -0.022 nan 8.380 nan 0.000 0.502 571 P HA -0.110 nan 4.420 nan 0.000 0.226 571 P C 0.108 177.565 177.300 0.260 0.000 1.146 571 P CA 1.236 64.479 63.100 0.240 0.000 0.773 571 P CB 0.489 32.259 31.700 0.116 0.000 0.772 572 E N -0.386 119.929 120.200 0.193 0.000 2.415 572 E HA -0.005 4.345 4.350 0.000 0.000 0.197 572 E C 1.034 177.743 176.600 0.182 0.000 1.007 572 E CA -0.184 56.318 56.400 0.170 0.000 0.890 572 E CB 0.029 29.784 29.700 0.091 0.000 0.891 572 E HN 0.540 nan 8.360 nan 0.000 0.496 573 Q N 0.878 120.749 119.800 0.119 0.000 2.474 573 Q HA 0.070 4.410 4.340 0.000 0.000 0.256 573 Q C 0.609 176.658 176.000 0.082 0.000 1.048 573 Q CA 0.778 56.557 55.803 -0.040 0.000 0.922 573 Q CB 0.367 28.912 28.738 -0.321 0.000 1.288 573 Q HN -0.057 nan 8.270 nan 0.000 0.484 574 T N -1.060 113.495 114.554 0.002 0.000 3.044 574 T HA 0.372 4.722 4.350 0.000 0.000 0.260 574 T C 0.271 174.924 174.700 -0.079 0.000 1.019 574 T CA -0.325 61.876 62.100 0.168 0.000 0.921 574 T CB 0.192 69.201 68.868 0.234 0.000 1.053 574 T HN 0.433 nan 8.240 nan 0.000 0.533 575 L N 2.183 123.138 121.223 -0.447 0.000 2.401 575 L HA 0.568 4.909 4.340 0.000 0.000 0.266 575 L C -2.586 173.732 176.870 -0.919 0.000 0.991 575 L CA -2.754 51.797 54.840 -0.481 0.000 0.818 575 L CB 2.828 44.745 42.059 -0.236 0.000 1.321 575 L HN -0.121 nan 8.230 nan 0.000 0.413 576 P HA 0.092 nan 4.420 nan 0.000 0.272 576 P C -0.724 176.352 177.300 -0.373 0.000 1.230 576 P CA -0.217 62.525 63.100 -0.596 0.000 0.788 576 P CB 0.768 32.398 31.700 -0.116 0.000 0.949 577 T N 2.353 116.733 114.554 -0.290 0.000 2.744 577 T HA 0.434 4.785 4.350 0.000 0.000 0.291 577 T C 0.113 174.723 174.700 -0.150 0.000 0.957 577 T CA -0.308 61.674 62.100 -0.197 0.000 1.002 577 T CB -0.019 68.747 68.868 -0.170 0.000 0.919 577 T HN 0.181 nan 8.240 nan 0.000 0.468 578 L N 3.625 124.763 121.223 -0.142 0.000 2.317 578 L HA 0.620 4.961 4.340 0.000 0.000 0.281 578 L C 0.394 177.097 176.870 -0.279 0.000 1.024 578 L CA -0.722 53.992 54.840 -0.211 0.000 0.810 578 L CB 1.619 43.576 42.059 -0.171 0.000 1.240 578 L HN 0.594 nan 8.230 nan 0.000 0.427 579 E N 1.344 121.287 120.200 -0.429 0.000 2.423 579 E HA 0.583 4.933 4.350 0.000 0.000 0.269 579 E C -1.840 174.343 176.600 -0.694 0.000 0.948 579 E CA -0.790 55.391 56.400 -0.366 0.000 0.802 579 E CB 2.669 32.276 29.700 -0.155 0.000 1.339 579 E HN 0.279 nan 8.360 nan 0.000 0.445 580 Y N 0.272 120.594 120.300 0.036 0.000 2.477 580 Y HA 0.270 4.821 4.550 0.000 0.000 0.347 580 Y C -0.565 175.357 175.900 0.037 0.000 0.981 580 Y CA -0.803 57.329 58.100 0.054 0.000 1.033 580 Y CB 2.053 40.542 38.460 0.048 0.000 1.245 580 Y HN 0.384 nan 8.280 nan 0.000 0.455 581 E N 2.327 122.641 120.200 0.191 0.000 2.114 581 E HA 0.714 5.064 4.350 0.000 0.000 0.266 581 E C -1.072 175.613 176.600 0.141 0.000 0.896 581 E CA -0.783 55.692 56.400 0.125 0.000 0.750 581 E CB 0.899 30.654 29.700 0.092 0.000 1.121 581 E HN 0.785 nan 8.360 nan 0.000 0.413 582 A N 5.179 128.059 122.820 0.101 0.000 2.425 582 A HA 0.325 4.645 4.320 0.000 0.000 0.249 582 A C -0.180 177.452 177.584 0.079 0.000 1.084 582 A CA -0.358 51.726 52.037 0.079 0.000 0.781 582 A CB 0.328 19.350 19.000 0.037 0.000 1.019 582 A HN 0.755 nan 8.150 nan 0.000 0.490 583 L N 2.450 123.724 121.223 0.085 0.000 2.260 583 L HA 0.211 4.551 4.340 0.000 0.000 0.289 583 L C 0.014 176.923 176.870 0.066 0.000 1.057 583 L CA -0.652 54.240 54.840 0.087 0.000 0.811 583 L CB 0.959 43.087 42.059 0.116 0.000 1.184 583 L HN 0.672 nan 8.230 nan 0.000 0.429 584 D N 2.846 123.280 120.400 0.058 0.000 2.338 584 D HA 0.042 4.682 4.640 0.000 0.000 0.255 584 D C 1.012 177.343 176.300 0.052 0.000 1.237 584 D CA -0.076 53.951 54.000 0.045 0.000 0.883 584 D CB 1.782 42.605 40.800 0.039 0.000 1.087 584 D HN 0.244 nan 8.370 nan 0.000 0.485 585 V N 4.670 124.610 119.914 0.043 0.000 2.469 585 V HA -0.242 3.878 4.120 0.000 0.000 0.251 585 V C 2.074 178.196 176.094 0.047 0.000 1.064 585 V CA 1.241 63.567 62.300 0.045 0.000 1.066 585 V CB -0.409 31.425 31.823 0.019 0.000 0.667 585 V HN 0.595 nan 8.190 nan 0.000 0.461 586 N N 0.239 118.962 118.700 0.038 0.000 2.309 586 N HA -0.130 4.610 4.740 0.000 0.000 0.182 586 N C 1.515 177.052 175.510 0.044 0.000 1.018 586 N CA 0.882 53.953 53.050 0.036 0.000 0.876 586 N CB -0.114 38.389 38.487 0.026 0.000 0.972 586 N HN 0.606 nan 8.380 nan 0.000 0.434 587 E N -0.001 120.228 120.200 0.049 0.000 2.368 587 E HA 0.169 4.519 4.350 0.000 0.000 0.188 587 E C -0.122 176.521 176.600 0.072 0.000 1.061 587 E CA -0.085 56.346 56.400 0.050 0.000 0.933 587 E CB 0.216 29.940 29.700 0.041 0.000 1.091 587 E HN 0.268 nan 8.360 nan 0.000 0.458 588 M N 0.214 119.869 119.600 0.091 0.000 2.336 588 M HA 0.157 4.637 4.480 0.000 0.000 0.342 588 M C 0.930 177.317 176.300 0.145 0.000 1.128 588 M CA -0.112 55.269 55.300 0.133 0.000 1.016 588 M CB 1.906 34.601 32.600 0.159 0.000 1.665 588 M HN -0.071 nan 8.290 nan 0.000 0.445 589 E N 2.731 123.050 120.200 0.198 0.000 2.230 589 E HA 0.119 4.469 4.350 0.000 0.000 0.192 589 E C -0.292 176.448 176.600 0.233 0.000 0.987 589 E CA 0.698 57.219 56.400 0.201 0.000 0.841 589 E CB 0.549 30.390 29.700 0.234 0.000 0.783 589 E HN 0.577 nan 8.360 nan 0.000 0.481 590 I N 1.501 122.233 120.570 0.270 0.000 2.439 590 I HA 0.304 4.474 4.170 0.000 0.000 0.283 590 I C -0.318 176.016 176.117 0.362 0.000 1.023 590 I CA -0.871 60.603 61.300 0.289 0.000 1.100 590 I CB 1.692 39.853 38.000 0.268 0.000 1.238 590 I HN -0.020 nan 8.210 nan 0.000 0.445 591 A N 8.001 130.936 122.820 0.193 0.000 2.425 591 A HA 0.485 4.805 4.320 0.000 0.000 0.242 591 A C -2.434 174.981 177.584 -0.281 0.000 1.077 591 A CA -0.991 51.060 52.037 0.022 0.000 0.781 591 A CB -0.392 18.591 19.000 -0.028 0.000 1.020 591 A HN 0.393 nan 8.150 nan 0.000 0.494 592 P HA 0.205 nan 4.420 nan 0.000 0.265 592 P C 0.006 176.491 177.300 -1.358 0.000 1.193 592 P CA 0.400 62.415 63.100 -1.808 0.000 0.765 592 P CB 0.473 31.590 31.700 -0.972 0.000 0.823 593 R N 1.722 121.068 120.500 -1.924 0.000 3.985 593 R HA 0.365 4.705 4.340 0.000 0.000 0.253 593 R C -0.976 174.851 176.300 -0.788 0.000 0.994 593 R CA -0.748 54.792 56.100 -0.934 0.000 0.806 593 R CB 0.097 30.214 30.300 -0.306 0.000 1.750 593 R HN 0.167 nan 8.270 nan 0.000 0.388 594 Y N 3.573 123.756 120.300 -0.196 0.000 2.402 594 Y HA 0.210 4.760 4.550 0.000 0.000 0.333 594 Y C 1.374 177.423 175.900 0.249 0.000 1.076 594 Y CA -0.814 57.315 58.100 0.049 0.000 1.299 594 Y CB 1.059 39.608 38.460 0.149 0.000 1.197 594 Y HN 0.624 nan 8.280 nan 0.000 0.517 595 R N 3.441 123.813 120.500 -0.213 0.000 2.237 595 R HA 0.098 4.438 4.340 0.000 0.000 0.219 595 R C 1.223 177.253 176.300 -0.450 0.000 1.080 595 R CA 1.007 56.986 56.100 -0.201 0.000 0.995 595 R CB -0.341 29.767 30.300 -0.319 0.000 0.875 595 R HN 1.017 nan 8.270 nan 0.000 0.462 596 G N 0.127 108.172 108.800 -1.257 0.000 2.194 596 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 596 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 596 G C -0.147 174.632 174.900 -0.203 0.000 0.987 596 G CA 0.274 44.987 45.100 -0.646 0.000 0.635 596 G HN 0.587 nan 8.290 nan 0.000 0.520 597 Y N -1.704 118.376 120.300 -0.366 0.000 2.534 597 Y HA 0.714 5.264 4.550 0.000 0.000 0.345 597 Y C 0.634 176.601 175.900 0.112 0.000 1.031 597 Y CA -1.255 56.826 58.100 -0.032 0.000 1.022 597 Y CB 1.281 39.704 38.460 -0.062 0.000 1.292 597 Y HN 1.821 nan 8.280 nan 0.000 0.459 598 G N 0.601 109.530 108.800 0.214 0.000 2.728 598 G HA2 0.344 4.305 3.960 0.000 0.000 0.294 598 G HA3 0.344 4.305 3.960 0.000 0.000 0.294 598 G C -0.231 174.794 174.900 0.208 0.000 1.342 598 G CA -0.278 44.915 45.100 0.155 0.000 0.866 598 G HN 1.817 nan 8.290 nan 0.000 0.534 599 A N 0.083 122.985 122.820 0.137 0.000 2.555 599 A HA 0.522 4.842 4.320 0.000 0.000 0.233 599 A C 0.798 178.418 177.584 0.061 0.000 1.060 599 A CA 1.837 53.926 52.037 0.087 0.000 0.759 599 A CB 0.345 19.383 19.000 0.063 0.000 0.995 599 A HN 1.633 nan 8.150 nan 0.000 0.506 600 K N 1.288 121.633 120.400 -0.093 0.000 2.126 600 K HA 0.474 4.794 4.320 0.000 0.000 0.257 600 K C 0.983 177.492 176.600 -0.153 0.000 1.007 600 K CA 0.715 56.828 56.287 -0.289 0.000 0.928 600 K CB 0.537 32.841 32.500 -0.327 0.000 1.013 600 K HN 1.756 nan 8.250 nan 0.000 0.473 601 G N 2.753 111.450 108.800 -0.172 0.000 2.412 601 G HA2 -0.314 3.646 3.960 0.000 0.000 0.297 601 G HA3 -0.314 3.646 3.960 0.000 0.000 0.297 601 G C -0.075 174.714 174.900 -0.185 0.000 0.965 601 G CA 1.004 45.963 45.100 -0.236 0.000 1.134 601 G HN 0.745 nan 8.290 nan 0.000 0.511 602 N N -0.267 118.418 118.700 -0.025 0.000 2.458 602 N HA 0.411 5.151 4.740 0.000 0.000 0.274 602 N C -0.316 175.267 175.510 0.122 0.000 1.242 602 N CA -0.653 52.418 53.050 0.035 0.000 0.904 602 N CB 0.182 38.723 38.487 0.090 0.000 1.206 602 N HN 0.696 nan 8.380 nan 0.000 0.510 603 Y N -1.753 118.551 120.300 0.007 0.000 2.470 603 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 603 Y C -0.994 174.901 175.900 -0.008 0.000 1.021 603 Y CA -1.599 56.503 58.100 0.003 0.000 1.025 603 Y CB 0.395 38.851 38.460 -0.007 0.000 1.266 603 Y HN -0.245 nan 8.280 nan 0.000 0.448 604 I N 3.363 124.005 120.570 0.122 0.000 2.494 604 I HA 0.065 4.235 4.170 0.000 0.000 0.289 604 I C 0.527 176.720 176.117 0.126 0.000 1.106 604 I CA 0.170 61.505 61.300 0.058 0.000 1.369 604 I CB 0.272 38.316 38.000 0.073 0.000 1.410 604 I HN 0.721 nan 8.210 nan 0.000 0.523 605 E N 5.884 126.122 120.200 0.064 0.000 2.392 605 E HA -0.010 4.340 4.350 0.000 0.000 0.264 605 E C -0.136 176.493 176.600 0.049 0.000 1.024 605 E CA -0.290 56.177 56.400 0.112 0.000 0.903 605 E CB 0.563 30.290 29.700 0.045 0.000 0.963 605 E HN 0.505 nan 8.360 nan 0.000 0.432 606 N N 4.635 123.354 118.700 0.032 0.000 2.419 606 N HA 0.167 4.907 4.740 0.000 0.000 0.277 606 N C -2.146 173.360 175.510 -0.007 0.000 1.006 606 N CA -2.015 51.037 53.050 0.002 0.000 0.923 606 N CB 1.566 40.045 38.487 -0.013 0.000 1.140 606 N HN 0.267 nan 8.380 nan 0.000 0.488 607 P HA -0.132 nan 4.420 nan 0.000 0.217 607 P C 1.379 178.673 177.300 -0.010 0.000 1.151 607 P CA 1.219 64.313 63.100 -0.009 0.000 0.849 607 P CB 0.349 32.043 31.700 -0.010 0.000 0.787 608 L N -1.590 119.625 121.223 -0.012 0.000 2.201 608 L HA -0.114 4.226 4.340 0.000 0.000 0.212 608 L C 2.290 179.151 176.870 -0.015 0.000 1.105 608 L CA 1.191 56.024 54.840 -0.011 0.000 0.775 608 L CB -0.856 41.198 42.059 -0.009 0.000 0.913 608 L HN -0.006 nan 8.230 nan 0.000 0.440 609 S N -0.336 115.346 115.700 -0.029 0.000 2.382 609 S HA -0.132 4.338 4.470 0.000 0.000 0.228 609 S C 2.051 176.630 174.600 -0.035 0.000 1.027 609 S CA 1.137 59.305 58.200 -0.053 0.000 0.991 609 S CB -0.174 62.968 63.200 -0.097 0.000 0.823 609 S HN 0.177 nan 8.310 nan 0.000 0.469 610 V N 1.877 121.779 119.914 -0.020 0.000 2.358 610 V HA -0.133 3.987 4.120 0.000 0.000 0.246 610 V C 2.411 178.503 176.094 -0.003 0.000 1.047 610 V CA 1.734 64.028 62.300 -0.009 0.000 1.035 610 V CB -0.560 31.261 31.823 -0.005 0.000 0.658 610 V HN 0.308 nan 8.190 nan 0.000 0.452 611 K N 1.188 121.586 120.400 -0.003 0.000 1.991 611 K HA -0.226 4.094 4.320 0.000 0.000 0.212 611 K C 2.241 178.844 176.600 0.006 0.000 1.049 611 K CA 1.933 58.221 56.287 0.002 0.000 0.932 611 K CB -0.475 32.025 32.500 0.001 0.000 0.717 611 K HN 0.245 nan 8.250 nan 0.000 0.441 612 R N 0.680 121.184 120.500 0.006 0.000 2.096 612 R HA -0.129 4.211 4.340 0.000 0.000 0.235 612 R C 2.242 178.554 176.300 0.020 0.000 1.127 612 R CA 1.991 58.100 56.100 0.015 0.000 0.968 612 R CB -0.856 29.454 30.300 0.017 0.000 0.861 612 R HN 0.413 nan 8.270 nan 0.000 0.440 613 Q N 0.886 120.693 119.800 0.012 0.000 2.061 613 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 613 Q C 1.696 177.710 176.000 0.023 0.000 0.984 613 Q CA 2.452 58.266 55.803 0.019 0.000 0.846 613 Q CB -0.214 28.528 28.738 0.006 0.000 0.902 613 Q HN 0.610 nan 8.270 nan 0.000 0.421 614 E N 0.065 120.275 120.200 0.017 0.000 2.058 614 E HA -0.249 4.101 4.350 0.000 0.000 0.194 614 E C 1.979 178.591 176.600 0.020 0.000 0.997 614 E CA 1.235 57.645 56.400 0.017 0.000 0.801 614 E CB -0.207 29.500 29.700 0.012 0.000 0.746 614 E HN 0.579 nan 8.360 nan 0.000 0.450 615 E N 0.892 121.104 120.200 0.020 0.000 2.085 615 E HA -0.222 4.128 4.350 0.000 0.000 0.194 615 E C 2.093 178.710 176.600 0.027 0.000 0.994 615 E CA 1.041 57.454 56.400 0.022 0.000 0.801 615 E CB -0.064 29.649 29.700 0.021 0.000 0.743 615 E HN 0.234 nan 8.360 nan 0.000 0.453 616 I N 1.177 121.768 120.570 0.034 0.000 2.142 616 I HA -0.281 3.889 4.170 0.000 0.000 0.240 616 I C 1.948 178.088 176.117 0.039 0.000 1.078 616 I CA 1.596 62.922 61.300 0.043 0.000 1.343 616 I CB -0.360 37.675 38.000 0.058 0.000 1.046 616 I HN 0.103 nan 8.210 nan 0.000 0.405 617 D N 0.776 121.197 120.400 0.036 0.000 2.133 617 D HA -0.239 4.402 4.640 0.000 0.000 0.195 617 D C 2.087 178.403 176.300 0.027 0.000 0.997 617 D CA 1.325 55.345 54.000 0.033 0.000 0.840 617 D CB -0.174 40.644 40.800 0.030 0.000 0.947 617 D HN 0.271 nan 8.370 nan 0.000 0.452 618 K N 0.518 120.932 120.400 0.023 0.000 1.984 618 K HA -0.087 4.233 4.320 0.000 0.000 0.209 618 K C 2.118 178.730 176.600 0.020 0.000 1.046 618 K CA 0.938 57.237 56.287 0.019 0.000 0.934 618 K CB -0.234 32.276 32.500 0.017 0.000 0.717 618 K HN 0.092 nan 8.250 nan 0.000 0.438 619 I N 1.183 121.766 120.570 0.022 0.000 2.315 619 I HA -0.326 3.844 4.170 0.000 0.000 0.251 619 I C 2.816 178.945 176.117 0.021 0.000 1.125 619 I CA 1.446 62.759 61.300 0.021 0.000 1.392 619 I CB -0.324 37.691 38.000 0.024 0.000 1.065 619 I HN 0.473 nan 8.210 nan 0.000 0.424 620 Q N 0.856 120.670 119.800 0.024 0.000 2.020 620 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 620 Q C 2.457 178.468 176.000 0.019 0.000 0.974 620 Q CA 2.204 58.021 55.803 0.023 0.000 0.829 620 Q CB 0.006 28.761 28.738 0.029 0.000 0.894 620 Q HN 0.569 nan 8.270 nan 0.000 0.433 621 S N 0.374 116.086 115.700 0.019 0.000 2.374 621 S HA -0.268 4.202 4.470 0.000 0.000 0.227 621 S C 1.609 176.217 174.600 0.014 0.000 1.037 621 S CA 1.608 59.817 58.200 0.016 0.000 1.024 621 S CB -0.571 62.639 63.200 0.016 0.000 0.861 621 S HN 0.463 nan 8.310 nan 0.000 0.456 622 E N 1.663 121.872 120.200 0.014 0.000 2.001 622 E HA -0.060 4.291 4.350 0.000 0.000 0.195 622 E C 2.243 178.849 176.600 0.011 0.000 1.002 622 E CA 1.522 57.929 56.400 0.012 0.000 0.819 622 E CB -0.520 29.188 29.700 0.012 0.000 0.769 622 E HN 0.459 nan 8.360 nan 0.000 0.454 623 L N 1.012 122.242 121.223 0.012 0.000 2.129 623 L HA -0.234 4.106 4.340 0.000 0.000 0.212 623 L C 2.636 179.512 176.870 0.010 0.000 1.087 623 L CA 1.198 56.044 54.840 0.012 0.000 0.757 623 L CB -0.434 41.633 42.059 0.013 0.000 0.896 623 L HN 0.250 nan 8.230 nan 0.000 0.434 624 E N 0.230 120.436 120.200 0.010 0.000 2.152 624 E HA -0.181 4.169 4.350 0.000 0.000 0.192 624 E C 2.230 178.835 176.600 0.008 0.000 0.983 624 E CA 0.887 57.292 56.400 0.009 0.000 0.818 624 E CB 0.104 29.809 29.700 0.009 0.000 0.758 624 E HN 0.472 nan 8.360 nan 0.000 0.467 625 A N 1.152 123.977 122.820 0.009 0.000 1.898 625 A HA 0.008 4.329 4.320 0.000 0.000 0.216 625 A C 2.256 179.845 177.584 0.007 0.000 1.181 625 A CA 1.334 53.376 52.037 0.008 0.000 0.620 625 A CB -0.488 18.517 19.000 0.008 0.000 0.819 625 A HN 0.328 nan 8.150 nan 0.000 0.442 626 A N -1.148 121.676 122.820 0.008 0.000 2.255 626 A HA 0.385 4.705 4.320 0.000 0.000 0.206 626 A C 1.664 179.253 177.584 0.007 0.000 1.193 626 A CA 1.126 53.167 52.037 0.007 0.000 0.794 626 A CB -1.379 17.626 19.000 0.008 0.000 0.794 626 A HN 1.933 nan 8.150 nan 0.000 0.481 627 G N -0.739 108.065 108.800 0.007 0.000 2.221 627 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 627 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 627 G C 0.111 175.017 174.900 0.010 0.000 1.041 627 G CA 0.617 45.721 45.100 0.007 0.000 0.807 627 G HN 0.559 nan 8.290 nan 0.000 0.502 628 K N 0.919 121.325 120.400 0.010 0.000 2.174 628 K HA 0.485 4.805 4.320 0.000 0.000 0.275 628 K C 0.692 177.299 176.600 0.012 0.000 1.015 628 K CA -0.421 55.874 56.287 0.014 0.000 0.933 628 K CB 0.682 33.191 32.500 0.015 0.000 1.025 628 K HN 0.406 nan 8.250 nan 0.000 0.463 629 D N 1.428 121.841 120.400 0.022 0.000 2.383 629 D HA 0.054 4.694 4.640 0.000 0.000 0.248 629 D C 0.765 177.051 176.300 -0.024 0.000 1.170 629 D CA -0.222 53.783 54.000 0.008 0.000 0.977 629 D CB 0.502 41.332 40.800 0.050 0.000 1.120 629 D HN 0.600 nan 8.370 nan 0.000 0.481 630 R N -0.199 120.237 120.500 -0.107 0.000 2.159 630 R HA -0.203 4.137 4.340 0.000 0.000 0.237 630 R C 1.355 177.557 176.300 -0.164 0.000 1.131 630 R CA 1.106 57.111 56.100 -0.158 0.000 0.982 630 R CB -0.759 29.401 30.300 -0.232 0.000 0.868 630 R HN 0.489 nan 8.270 nan 0.000 0.453 631 H N 0.850 119.923 119.070 0.005 0.000 2.395 631 H HA 0.103 4.659 4.556 0.000 0.000 0.299 631 H C 2.204 177.531 175.328 -0.002 0.000 1.070 631 H CA 1.586 57.636 56.048 0.002 0.000 1.356 631 H CB -0.064 29.698 29.762 -0.001 0.000 1.401 631 H HN 0.456 nan 8.280 nan 0.000 0.524 632 A N 0.891 123.776 122.820 0.108 0.000 1.970 632 A HA -0.008 4.312 4.320 0.000 0.000 0.216 632 A C 2.570 180.175 177.584 0.034 0.000 1.170 632 A CA 0.547 52.619 52.037 0.058 0.000 0.645 632 A CB -0.499 18.528 19.000 0.044 0.000 0.816 632 A HN 0.235 nan 8.150 nan 0.000 0.447 633 I N -0.723 119.860 120.570 0.022 0.000 2.353 633 I HA -0.209 3.961 4.170 0.000 0.000 0.248 633 I C 2.770 178.897 176.117 0.016 0.000 1.119 633 I CA 1.224 62.532 61.300 0.014 0.000 1.417 633 I CB -0.229 37.774 38.000 0.005 0.000 1.078 633 I HN 0.387 nan 8.210 nan 0.000 0.421 634 Q N 1.487 121.294 119.800 0.012 0.000 2.050 634 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 634 Q C 1.972 177.991 176.000 0.032 0.000 0.980 634 Q CA 1.964 57.772 55.803 0.009 0.000 0.840 634 Q CB -0.176 28.565 28.738 0.006 0.000 0.898 634 Q HN 0.573 nan 8.270 nan 0.000 0.424 635 E N -0.655 119.568 120.200 0.040 0.000 2.153 635 E HA -0.137 4.213 4.350 0.000 0.000 0.194 635 E C 1.628 178.239 176.600 0.018 0.000 0.988 635 E CA 0.983 57.397 56.400 0.024 0.000 0.811 635 E CB -0.039 29.664 29.700 0.005 0.000 0.746 635 E HN 0.384 nan 8.360 nan 0.000 0.466 636 A N 0.458 123.290 122.820 0.020 0.000 2.016 636 A HA 0.001 4.321 4.320 0.000 0.000 0.217 636 A C 2.046 179.644 177.584 0.023 0.000 1.162 636 A CA 0.530 52.578 52.037 0.018 0.000 0.662 636 A CB -0.209 18.801 19.000 0.018 0.000 0.812 636 A HN 0.282 nan 8.150 nan 0.000 0.450 637 L N -2.168 119.071 121.223 0.028 0.000 2.127 637 L HA 0.253 4.593 4.340 0.000 0.000 0.203 637 L C 1.201 178.096 176.870 0.041 0.000 1.080 637 L CA 0.711 55.573 54.840 0.037 0.000 0.768 637 L CB 0.083 42.168 42.059 0.043 0.000 0.924 637 L HN 0.492 nan 8.230 nan 0.000 0.444 638 M N 1.171 120.795 119.600 0.039 0.000 2.400 638 M HA 0.286 4.766 4.480 0.000 0.000 0.192 638 M C -2.876 173.472 176.300 0.080 0.000 0.977 638 M CA -1.332 53.996 55.300 0.047 0.000 0.965 638 M CB 1.793 34.420 32.600 0.045 0.000 2.816 638 M HN -0.286 nan 8.290 nan 0.000 0.413 639 P HA 0.267 nan 4.420 nan 0.000 0.271 639 P C -1.811 175.541 177.300 0.087 0.000 1.216 639 P CA 0.334 63.457 63.100 0.038 0.000 0.776 639 P CB 0.407 32.094 31.700 -0.022 0.000 0.881 640 Y N -1.096 119.154 120.300 -0.085 0.000 2.609 640 Y HA 0.664 5.214 4.550 0.000 0.000 0.342 640 Y C -0.413 175.445 175.900 -0.071 0.000 1.058 640 Y CA -1.505 56.528 58.100 -0.111 0.000 1.055 640 Y CB 0.864 39.259 38.460 -0.108 0.000 1.292 640 Y HN 0.151 nan 8.280 nan 0.000 0.476 641 E N 1.973 122.170 120.200 -0.005 0.000 2.248 641 E HA 0.638 4.988 4.350 0.000 0.000 0.272 641 E C -1.220 175.541 176.600 0.267 0.000 1.008 641 E CA -0.689 55.741 56.400 0.049 0.000 0.856 641 E CB 2.412 32.157 29.700 0.076 0.000 1.120 641 E HN 0.752 nan 8.360 nan 0.000 0.397 642 L N 2.265 123.639 121.223 0.252 0.000 2.513 642 L HA 0.318 4.658 4.340 0.000 0.000 0.261 642 L C -2.453 174.566 176.870 0.247 0.000 0.945 642 L CA -1.933 53.096 54.840 0.314 0.000 0.848 642 L CB 2.926 45.115 42.059 0.218 0.000 1.334 642 L HN 0.263 nan 8.230 nan 0.000 0.407 643 P HA 0.082 nan 4.420 nan 0.000 0.272 643 P C 0.353 177.644 177.300 -0.015 0.000 1.223 643 P CA -0.183 62.919 63.100 0.002 0.000 0.784 643 P CB 1.223 32.773 31.700 -0.249 0.000 0.923 644 A N 3.732 126.523 122.820 -0.048 0.000 1.909 644 A HA -0.288 4.032 4.320 0.000 0.000 0.221 644 A C 2.113 179.608 177.584 -0.148 0.000 1.223 644 A CA 2.315 54.309 52.037 -0.072 0.000 0.658 644 A CB -1.398 17.562 19.000 -0.067 0.000 0.831 644 A HN 0.618 nan 8.150 nan 0.000 0.462 645 K N -2.171 118.050 120.400 -0.297 0.000 2.173 645 K HA -0.191 4.129 4.320 0.000 0.000 0.207 645 K C 0.437 176.683 176.600 -0.591 0.000 1.046 645 K CA 1.812 57.773 56.287 -0.543 0.000 0.929 645 K CB -0.251 31.692 32.500 -0.928 0.000 0.720 645 K HN 0.742 nan 8.250 nan 0.000 0.453 646 Y N 0.151 120.451 120.300 -0.001 0.000 2.706 646 Y HA 0.144 4.694 4.550 0.000 0.000 0.255 646 Y C 0.578 176.489 175.900 0.019 0.000 1.163 646 Y CA -0.544 57.564 58.100 0.013 0.000 1.174 646 Y CB 0.239 38.721 38.460 0.035 0.000 1.200 646 Y HN -0.042 nan 8.280 nan 0.000 0.544 647 K N -0.305 120.145 120.400 0.084 0.000 2.476 647 K HA 0.537 4.857 4.320 0.000 0.000 0.196 647 K C 0.678 177.284 176.600 0.009 0.000 1.025 647 K CA 0.133 56.447 56.287 0.044 0.000 1.138 647 K CB 0.365 32.863 32.500 -0.003 0.000 0.860 647 K HN 0.102 nan 8.250 nan 0.000 0.515 648 A N 1.898 124.732 122.820 0.022 0.000 2.332 648 A HA 0.299 4.619 4.320 0.000 0.000 0.258 648 A C 0.001 177.581 177.584 -0.006 0.000 1.087 648 A CA -0.727 51.307 52.037 -0.006 0.000 0.802 648 A CB 0.452 19.452 19.000 0.000 0.000 1.042 648 A HN 0.200 nan 8.150 nan 0.000 0.489 649 R N 0.926 121.401 120.500 -0.041 0.000 2.577 649 R HA 0.213 4.553 4.340 0.000 0.000 0.269 649 R C -0.883 175.413 176.300 -0.006 0.000 1.084 649 R CA -0.469 55.604 56.100 -0.045 0.000 1.163 649 R CB 0.196 30.429 30.300 -0.111 0.000 1.100 649 R HN 0.726 nan 8.270 nan 0.000 0.547 650 N N 1.979 120.688 118.700 0.014 0.000 2.457 650 N HA 0.043 4.783 4.740 0.000 0.000 0.250 650 N C -0.296 175.221 175.510 0.011 0.000 0.982 650 N CA -0.264 52.792 53.050 0.011 0.000 0.941 650 N CB 1.609 40.102 38.487 0.010 0.000 1.120 650 N HN 0.492 nan 8.380 nan 0.000 0.505 651 E N 2.663 122.864 120.200 0.001 0.000 2.414 651 E HA 0.059 4.409 4.350 0.000 0.000 0.263 651 E C -0.546 176.054 176.600 -0.000 0.000 1.000 651 E CA 0.109 56.510 56.400 0.001 0.000 0.914 651 E CB 0.750 30.448 29.700 -0.004 0.000 0.948 651 E HN 0.360 nan 8.360 nan 0.000 0.444 652 R N 2.913 123.416 120.500 0.004 0.000 2.837 652 R HA 0.303 4.643 4.340 0.000 0.000 0.271 652 R C -0.981 175.320 176.300 0.001 0.000 0.993 652 R CA -1.291 54.811 56.100 0.003 0.000 0.931 652 R CB 0.970 31.275 30.300 0.008 0.000 1.206 652 R HN 0.477 nan 8.270 nan 0.000 0.474 653 L N 1.878 123.106 121.223 0.009 0.000 2.615 653 L HA 0.110 4.451 4.340 0.000 0.000 0.271 653 L C 0.672 177.529 176.870 -0.021 0.000 1.183 653 L CA 1.727 56.575 54.840 0.013 0.000 0.933 653 L CB -0.007 42.093 42.059 0.069 0.000 1.199 653 L HN 0.920 nan 8.230 nan 0.000 0.487 654 G N 3.160 111.925 108.800 -0.059 0.000 2.401 654 G HA2 -0.197 3.763 3.960 0.000 0.000 0.283 654 G HA3 -0.197 3.763 3.960 0.000 0.000 0.283 654 G C -0.004 174.867 174.900 -0.047 0.000 1.117 654 G CA -0.047 45.002 45.100 -0.085 0.000 1.051 654 G HN 0.655 nan 8.290 nan 0.000 0.510 655 D N 0.000 120.381 120.400 -0.031 0.000 6.856 655 D HA 0.000 4.640 4.640 0.000 0.000 0.175 655 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 655 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 655 D HN 0.000 nan 8.370 nan 0.000 0.683