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 2bs3_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 FRDGPHLEKA VKELEELYKK DATA SEQUENCE SKNVGIKNKR LHANPELEEA YRVPMMLKVA LCVAKGALDR TESRGAHNRE DATA SEQUENCE DYPKRDDINW LNRTLASWPN PEQTLPTLEY EALDVNEMEI APGYRGYGAK DATA SEQUENCE GNYIENPLSV KRQEEIDKIQ SELEAAGKDR HAIQEALMPY ELPAKYKARN DATA SEQUENCE ERLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.852 123.248 120.400 -0.006 0.000 2.240 2 K HA 0.749 5.088 4.320 0.032 0.000 0.271 2 K C -1.430 175.139 176.600 -0.052 0.000 1.018 2 K CA -0.439 55.831 56.287 -0.028 0.000 0.874 2 K CB 2.024 34.511 32.500 -0.023 0.000 1.098 2 K HN 0.401 nan 8.250 nan 0.000 0.458 3 V N 3.061 122.930 119.914 -0.076 0.000 2.709 3 V HA 0.366 4.505 4.120 0.032 0.000 0.308 3 V C -0.809 175.189 176.094 -0.160 0.000 1.062 3 V CA -0.984 61.255 62.300 -0.102 0.000 0.901 3 V CB 1.935 33.736 31.823 -0.037 0.000 1.003 3 V HN 0.604 nan 8.190 nan 0.000 0.425 4 Q N 2.740 122.366 119.800 -0.291 0.000 2.340 4 Q HA 0.476 4.835 4.340 0.032 0.000 0.268 4 Q C -1.721 174.203 176.000 -0.128 0.000 1.031 4 Q CA -0.538 55.078 55.803 -0.312 0.000 0.804 4 Q CB 3.117 31.390 28.738 -0.773 0.000 1.286 4 Q HN 0.792 nan 8.270 nan 0.000 0.448 5 Y N 2.182 122.420 120.300 -0.103 0.000 2.446 5 Y HA 0.595 5.164 4.550 0.031 0.000 0.338 5 Y C -0.624 175.279 175.900 0.005 0.000 1.055 5 Y CA -0.730 57.351 58.100 -0.032 0.000 1.101 5 Y CB 1.094 39.535 38.460 -0.031 0.000 1.221 5 Y HN 0.799 nan 8.280 nan 0.000 0.460 6 C N 3.220 121.973 119.300 -0.911 0.000 3.285 6 C HA 0.414 4.894 4.460 0.032 0.000 0.325 6 C C 0.258 174.751 174.990 -0.828 0.000 1.304 6 C CA -0.745 57.955 59.018 -0.529 0.000 1.319 6 C CB 1.488 29.134 27.740 -0.158 0.000 1.640 6 C HN 0.875 nan 8.230 nan 0.000 0.477 7 D N 1.073 121.274 120.400 -0.332 0.000 2.149 7 D HA 0.035 4.694 4.640 0.032 0.000 0.201 7 D C 0.452 176.634 176.300 -0.198 0.000 0.972 7 D CA 1.395 55.275 54.000 -0.201 0.000 0.835 7 D CB 0.207 40.978 40.800 -0.049 0.000 0.966 7 D HN 0.670 nan 8.370 nan 0.000 0.476 8 S N 0.533 116.142 115.700 -0.151 0.000 2.707 8 S HA 0.381 4.870 4.470 0.032 0.000 0.312 8 S C -0.685 173.967 174.600 0.087 0.000 1.116 8 S CA -0.728 57.422 58.200 -0.083 0.000 1.078 8 S CB 2.124 65.225 63.200 -0.165 0.000 0.997 8 S HN 0.036 nan 8.310 nan 0.000 0.477 9 L N 5.004 126.340 121.223 0.187 0.000 2.272 9 L HA 0.674 5.034 4.340 0.032 0.000 0.289 9 L C -1.060 175.890 176.870 0.133 0.000 1.032 9 L CA -0.286 54.633 54.840 0.131 0.000 0.810 9 L CB 1.056 43.172 42.059 0.095 0.000 1.205 9 L HN 0.439 nan 8.230 nan 0.000 0.422 10 V N 6.942 126.884 119.914 0.047 0.000 2.409 10 V HA 0.446 4.585 4.120 0.032 0.000 0.291 10 V C 0.047 176.100 176.094 -0.069 0.000 1.020 10 V CA -0.443 61.839 62.300 -0.031 0.000 0.848 10 V CB 1.560 33.373 31.823 -0.017 0.000 0.990 10 V HN 0.587 nan 8.190 nan 0.000 0.430 11 I N 4.608 125.123 120.570 -0.092 0.000 2.330 11 I HA 0.742 4.931 4.170 0.032 0.000 0.286 11 I C 0.614 176.682 176.117 -0.082 0.000 1.025 11 I CA -0.086 61.158 61.300 -0.093 0.000 1.197 11 I CB 1.292 39.239 38.000 -0.089 0.000 1.358 11 I HN 0.867 nan 8.210 nan 0.000 0.467 12 G N 3.459 112.216 108.800 -0.071 0.000 3.239 12 G HA2 0.091 4.070 3.960 0.032 0.000 0.666 12 G HA3 0.091 4.070 3.960 0.032 0.000 0.666 12 G C -0.140 174.731 174.900 -0.048 0.000 1.313 12 G CA -0.534 44.533 45.100 -0.055 0.000 1.001 12 G HN 0.870 nan 8.290 nan 0.000 0.573 13 G N 0.486 109.264 108.800 -0.037 0.000 3.959 13 G HA2 0.667 4.646 3.960 0.032 0.000 0.298 13 G HA3 0.667 4.646 3.960 0.032 0.000 0.298 13 G C 0.812 175.700 174.900 -0.020 0.000 1.211 13 G CA 0.914 45.994 45.100 -0.034 0.000 1.001 13 G HN 1.210 nan 8.290 nan 0.000 0.561 14 G N -0.431 108.363 108.800 -0.009 0.000 2.543 14 G HA2 0.388 4.367 3.960 0.032 0.000 0.267 14 G HA3 0.388 4.367 3.960 0.032 0.000 0.267 14 G C 1.146 176.056 174.900 0.016 0.000 1.406 14 G CA -0.738 44.367 45.100 0.010 0.000 1.048 14 G HN 0.137 nan 8.290 nan 0.000 0.548 15 L N 0.006 121.250 121.223 0.035 0.000 2.012 15 L HA -0.159 4.200 4.340 0.032 0.000 0.210 15 L C 3.351 180.247 176.870 0.044 0.000 1.073 15 L CA 1.718 56.590 54.840 0.053 0.000 0.748 15 L CB -0.428 41.674 42.059 0.072 0.000 0.891 15 L HN 0.577 nan 8.230 nan 0.000 0.431 16 A N -0.025 122.808 122.820 0.021 0.000 1.873 16 A HA -0.110 4.229 4.320 0.032 0.000 0.215 16 A C 2.389 179.956 177.584 -0.028 0.000 1.186 16 A CA 1.711 53.741 52.037 -0.010 0.000 0.616 16 A CB -1.294 17.683 19.000 -0.038 0.000 0.823 16 A HN 0.446 nan 8.150 nan 0.000 0.442 17 G N -0.203 108.577 108.800 -0.034 0.000 2.421 17 G HA2 -0.146 3.833 3.960 0.032 0.000 0.216 17 G HA3 -0.146 3.833 3.960 0.032 0.000 0.216 17 G C 1.567 176.457 174.900 -0.016 0.000 1.171 17 G CA 1.016 46.089 45.100 -0.046 0.000 0.775 17 G HN 0.412 nan 8.290 nan 0.000 0.543 18 L N -0.246 120.977 121.223 -0.001 0.000 2.046 18 L HA -0.028 4.331 4.340 0.032 0.000 0.208 18 L C 2.918 179.817 176.870 0.048 0.000 1.077 18 L CA 1.194 56.041 54.840 0.011 0.000 0.747 18 L CB -0.312 41.750 42.059 0.004 0.000 0.896 18 L HN 0.150 nan 8.230 nan 0.000 0.432 19 R N 0.688 121.234 120.500 0.075 0.000 2.115 19 R HA -0.077 4.283 4.340 0.032 0.000 0.230 19 R C 2.164 178.530 176.300 0.110 0.000 1.111 19 R CA 1.510 57.689 56.100 0.131 0.000 0.976 19 R CB -0.521 29.858 30.300 0.132 0.000 0.870 19 R HN 0.306 nan 8.270 nan 0.000 0.445 20 A N 0.003 122.858 122.820 0.059 0.000 1.969 20 A HA 0.052 4.391 4.320 0.032 0.000 0.218 20 A C 2.295 179.943 177.584 0.107 0.000 1.169 20 A CA 1.434 53.510 52.037 0.065 0.000 0.635 20 A CB -0.826 18.162 19.000 -0.021 0.000 0.810 20 A HN 0.432 nan 8.150 nan 0.000 0.445 21 A N -0.497 122.368 122.820 0.075 0.000 1.933 21 A HA 0.026 4.365 4.320 0.032 0.000 0.218 21 A C 2.187 179.806 177.584 0.059 0.000 1.175 21 A CA 1.664 53.743 52.037 0.071 0.000 0.628 21 A CB -0.794 18.226 19.000 0.032 0.000 0.814 21 A HN 0.344 nan 8.150 nan 0.000 0.444 22 V N -0.135 119.819 119.914 0.067 0.000 2.343 22 V HA -0.254 3.885 4.120 0.032 0.000 0.247 22 V C 3.064 179.213 176.094 0.093 0.000 1.051 22 V CA 1.896 64.236 62.300 0.066 0.000 1.036 22 V CB -1.204 30.691 31.823 0.119 0.000 0.654 22 V HN 0.615 nan 8.190 nan 0.000 0.451 23 A N 0.754 123.648 122.820 0.122 0.000 1.908 23 A HA -0.260 4.079 4.320 0.032 0.000 0.218 23 A C 2.501 180.122 177.584 0.062 0.000 1.181 23 A CA 2.841 54.945 52.037 0.113 0.000 0.627 23 A CB -0.979 18.101 19.000 0.132 0.000 0.818 23 A HN 0.654 nan 8.150 nan 0.000 0.445 24 T N -3.146 111.442 114.554 0.057 0.000 2.851 24 T HA -0.113 4.257 4.350 0.032 0.000 0.262 24 T C 1.968 176.662 174.700 -0.009 0.000 1.043 24 T CA 1.468 63.565 62.100 -0.004 0.000 1.140 24 T CB -0.352 68.501 68.868 -0.025 0.000 0.872 24 T HN 0.348 nan 8.240 nan 0.000 0.446 25 Q N 2.089 121.895 119.800 0.009 0.000 2.124 25 Q HA -0.150 4.209 4.340 0.032 0.000 0.202 25 Q C 2.395 178.394 176.000 -0.002 0.000 0.977 25 Q CA 1.968 57.770 55.803 -0.001 0.000 0.850 25 Q CB -0.586 28.150 28.738 -0.003 0.000 0.901 25 Q HN 0.890 nan 8.270 nan 0.000 0.429 26 Q N 0.120 119.926 119.800 0.010 0.000 2.364 26 Q HA -0.155 4.204 4.340 0.032 0.000 0.209 26 Q C 0.499 176.501 176.000 0.004 0.000 0.977 26 Q CA 1.423 57.233 55.803 0.012 0.000 0.885 26 Q CB -0.265 28.496 28.738 0.038 0.000 0.941 26 Q HN 0.375 nan 8.270 nan 0.000 0.464 27 K N -0.488 119.908 120.400 -0.005 0.000 2.576 27 K HA 0.401 4.740 4.320 0.032 0.000 0.209 27 K C 0.616 177.204 176.600 -0.019 0.000 1.049 27 K CA 0.139 56.417 56.287 -0.015 0.000 1.140 27 K CB 0.654 33.140 32.500 -0.024 0.000 0.871 27 K HN 0.236 nan 8.250 nan 0.000 0.479 28 G N 1.416 110.207 108.800 -0.015 0.000 2.179 28 G HA2 -0.274 3.706 3.960 0.032 0.000 0.260 28 G HA3 -0.274 3.706 3.960 0.032 0.000 0.260 28 G C -0.041 174.851 174.900 -0.014 0.000 0.977 28 G CA -0.084 45.009 45.100 -0.013 0.000 0.641 28 G HN 0.294 nan 8.290 nan 0.000 0.533 29 L N 2.371 123.578 121.223 -0.026 0.000 2.313 29 L HA 0.465 4.824 4.340 0.032 0.000 0.282 29 L C 1.276 178.134 176.870 -0.020 0.000 1.092 29 L CA -0.054 54.765 54.840 -0.035 0.000 0.831 29 L CB 1.351 43.360 42.059 -0.083 0.000 1.159 29 L HN 0.390 nan 8.230 nan 0.000 0.442 30 S N 1.448 117.149 115.700 0.001 0.000 2.498 30 S HA 0.262 4.751 4.470 0.032 0.000 0.281 30 S C 0.068 174.660 174.600 -0.013 0.000 1.265 30 S CA -0.631 57.575 58.200 0.010 0.000 1.071 30 S CB 0.826 64.055 63.200 0.049 0.000 0.894 30 S HN 0.708 nan 8.310 nan 0.000 0.491 31 T N 2.429 116.983 114.554 -0.001 0.000 2.893 31 T HA 0.676 5.045 4.350 0.032 0.000 0.293 31 T C -0.734 173.980 174.700 0.023 0.000 1.027 31 T CA -0.979 61.126 62.100 0.009 0.000 0.988 31 T CB 0.655 69.538 68.868 0.026 0.000 1.043 31 T HN 0.667 nan 8.240 nan 0.000 0.461 32 I N 3.222 123.814 120.570 0.036 0.000 2.509 32 I HA 0.564 4.753 4.170 0.032 0.000 0.293 32 I C -0.775 175.349 176.117 0.013 0.000 1.020 32 I CA -1.301 60.024 61.300 0.042 0.000 1.088 32 I CB 2.427 40.488 38.000 0.101 0.000 1.267 32 I HN 0.410 nan 8.210 nan 0.000 0.430 33 V N 6.943 126.851 119.914 -0.011 0.000 2.409 33 V HA 0.425 4.564 4.120 0.032 0.000 0.291 33 V C -0.068 175.982 176.094 -0.072 0.000 1.020 33 V CA -0.503 61.774 62.300 -0.038 0.000 0.848 33 V CB 1.685 33.488 31.823 -0.032 0.000 0.990 33 V HN 0.459 nan 8.190 nan 0.000 0.430 34 L N 3.889 125.043 121.223 -0.114 0.000 2.325 34 L HA 0.766 5.125 4.340 0.032 0.000 0.279 34 L C 0.169 176.978 176.870 -0.101 0.000 1.054 34 L CA 0.025 54.772 54.840 -0.155 0.000 0.804 34 L CB 1.842 43.746 42.059 -0.258 0.000 1.200 34 L HN 0.687 nan 8.230 nan 0.000 0.436 35 S N 1.182 116.833 115.700 -0.081 0.000 2.533 35 S HA 0.443 4.932 4.470 0.032 0.000 0.271 35 S C 0.528 175.106 174.600 -0.037 0.000 1.143 35 S CA -0.675 57.493 58.200 -0.053 0.000 0.891 35 S CB 1.398 64.572 63.200 -0.044 0.000 1.105 35 S HN 0.599 nan 8.310 nan 0.000 0.468 36 L N 3.335 124.545 121.223 -0.023 0.000 2.141 36 L HA 0.161 4.520 4.340 0.032 0.000 0.209 36 L C 0.789 177.657 176.870 -0.003 0.000 1.094 36 L CA 1.094 55.930 54.840 -0.006 0.000 0.763 36 L CB -0.420 41.640 42.059 0.001 0.000 0.908 36 L HN 0.656 nan 8.230 nan 0.000 0.437 37 I N -5.959 114.606 120.570 -0.008 0.000 3.174 37 I HA 0.509 4.698 4.170 0.032 0.000 0.313 37 I C -2.716 173.392 176.117 -0.016 0.000 1.155 37 I CA -2.827 58.470 61.300 -0.005 0.000 0.977 37 I CB 1.352 39.354 38.000 0.004 0.000 1.248 37 I HN -0.374 nan 8.210 nan 0.000 0.453 38 P HA -0.022 nan 4.420 nan 0.000 0.262 38 P C 1.191 178.463 177.300 -0.046 0.000 1.182 38 P CA -0.155 62.922 63.100 -0.038 0.000 0.761 38 P CB 0.719 32.397 31.700 -0.037 0.000 0.795 39 V N 2.432 122.306 119.914 -0.067 0.000 2.453 39 V HA -0.270 3.869 4.120 0.032 0.000 0.252 39 V C 1.439 177.486 176.094 -0.078 0.000 1.068 39 V CA 1.623 63.882 62.300 -0.068 0.000 1.070 39 V CB -1.229 30.546 31.823 -0.079 0.000 0.664 39 V HN 0.390 nan 8.190 nan 0.000 0.461 40 K N 0.024 120.340 120.400 -0.140 0.000 2.525 40 K HA 0.161 4.500 4.320 0.032 0.000 0.192 40 K C 1.837 178.459 176.600 0.036 0.000 1.029 40 K CA 0.417 56.605 56.287 -0.165 0.000 1.029 40 K CB -0.066 32.087 32.500 -0.579 0.000 0.814 40 K HN 0.539 nan 8.250 nan 0.000 0.503 41 R N -0.252 120.265 120.500 0.028 0.000 2.397 41 R HA 0.179 4.538 4.340 0.032 0.000 0.241 41 R C -0.055 176.283 176.300 0.064 0.000 0.914 41 R CA -0.102 56.039 56.100 0.068 0.000 1.071 41 R CB 0.750 31.078 30.300 0.047 0.000 1.116 41 R HN -0.034 nan 8.270 nan 0.000 0.524 42 S N 0.714 116.444 115.700 0.050 0.000 2.569 42 S HA -0.080 4.409 4.470 0.032 0.000 0.274 42 S C 0.995 175.648 174.600 0.088 0.000 1.353 42 S CA -0.190 58.046 58.200 0.060 0.000 1.023 42 S CB 0.654 63.877 63.200 0.039 0.000 0.876 42 S HN 0.359 nan 8.310 nan 0.000 0.540 43 H N 1.971 121.043 119.070 0.002 0.000 2.460 43 H HA -0.086 4.489 4.556 0.031 0.000 0.297 43 H C 2.001 177.337 175.328 0.014 0.000 1.103 43 H CA 2.076 58.122 56.048 -0.003 0.000 1.292 43 H CB -0.366 29.379 29.762 -0.030 0.000 1.376 43 H HN 0.502 nan 8.280 nan 0.000 0.531 44 S N -0.368 115.325 115.700 -0.011 0.000 2.407 44 S HA -0.247 4.242 4.470 0.032 0.000 0.235 44 S C 2.330 176.895 174.600 -0.058 0.000 1.036 44 S CA 0.901 59.080 58.200 -0.035 0.000 1.013 44 S CB -0.561 62.656 63.200 0.027 0.000 0.820 44 S HN 0.697 nan 8.310 nan 0.000 0.476 45 A N 0.842 123.649 122.820 -0.022 0.000 2.070 45 A HA 0.160 4.499 4.320 0.032 0.000 0.220 45 A C 2.144 179.710 177.584 -0.030 0.000 1.159 45 A CA 1.460 53.516 52.037 0.032 0.000 0.656 45 A CB -0.627 18.448 19.000 0.125 0.000 0.800 45 A HN 0.525 nan 8.150 nan 0.000 0.453 46 A N -0.548 122.173 122.820 -0.165 0.000 2.169 46 A HA 0.547 4.886 4.320 0.032 0.000 0.212 46 A C 1.362 178.859 177.584 -0.146 0.000 1.153 46 A CA 0.633 52.558 52.037 -0.186 0.000 0.756 46 A CB -0.718 18.091 19.000 -0.318 0.000 0.813 46 A HN 1.002 nan 8.150 nan 0.000 0.471 47 A N 0.101 122.846 122.820 -0.125 0.000 2.522 47 A HA 0.339 4.678 4.320 0.032 0.000 0.256 47 A C 0.722 178.271 177.584 -0.058 0.000 1.086 47 A CA 0.191 52.188 52.037 -0.066 0.000 0.763 47 A CB -0.027 18.955 19.000 -0.031 0.000 1.024 47 A HN 0.587 nan 8.150 nan 0.000 0.502 48 Q N 2.383 122.138 119.800 -0.075 0.000 2.211 48 Q HA 0.100 4.459 4.340 0.032 0.000 0.242 48 Q C 1.859 177.736 176.000 -0.204 0.000 0.825 48 Q CA 0.502 56.244 55.803 -0.102 0.000 0.951 48 Q CB 0.658 29.343 28.738 -0.089 0.000 1.130 48 Q HN 0.876 nan 8.270 nan 0.000 0.496 49 G N 1.377 109.992 108.800 -0.308 0.000 2.434 49 G HA2 0.236 4.215 3.960 0.032 0.000 0.214 49 G HA3 0.236 4.215 3.960 0.032 0.000 0.214 49 G C 0.654 175.044 174.900 -0.848 0.000 1.202 49 G CA 0.834 45.411 45.100 -0.871 0.000 0.788 49 G HN 0.479 nan 8.290 nan 0.000 0.539 50 G N -1.657 106.880 108.800 -0.438 0.000 2.369 50 G HA2 0.317 4.296 3.960 0.032 0.000 0.295 50 G HA3 0.317 4.296 3.960 0.032 0.000 0.295 50 G C -1.139 173.785 174.900 0.040 0.000 1.298 50 G CA -0.164 44.862 45.100 -0.123 0.000 0.940 50 G HN 0.573 nan 8.290 nan 0.000 0.536 51 M N 0.751 120.450 119.600 0.165 0.000 2.243 51 M HA 0.632 5.131 4.480 0.032 0.000 0.324 51 M C -0.095 176.290 176.300 0.143 0.000 1.031 51 M CA -0.752 54.663 55.300 0.192 0.000 0.949 51 M CB 1.755 34.511 32.600 0.259 0.000 1.615 51 M HN 0.695 nan 8.290 nan 0.000 0.430 52 Q N 3.511 123.428 119.800 0.195 0.000 2.288 52 Q HA 0.679 5.038 4.340 0.032 0.000 0.258 52 Q C -1.672 174.387 176.000 0.097 0.000 0.957 52 Q CA -0.052 55.828 55.803 0.128 0.000 0.919 52 Q CB 1.081 29.947 28.738 0.214 0.000 1.185 52 Q HN 0.743 nan 8.270 nan 0.000 0.408 53 A N 2.778 125.546 122.820 -0.087 0.000 2.532 53 A HA 0.397 4.736 4.320 0.032 0.000 0.296 53 A C -0.724 176.778 177.584 -0.137 0.000 1.058 53 A CA -0.521 51.464 52.037 -0.087 0.000 0.729 53 A CB 1.217 20.151 19.000 -0.110 0.000 1.285 53 A HN 0.805 nan 8.150 nan 0.000 0.396 54 S N 2.727 118.379 115.700 -0.081 0.000 4.139 54 S HA 0.302 4.791 4.470 0.032 0.000 0.215 54 S C 0.909 175.485 174.600 -0.039 0.000 1.390 54 S CA -0.401 57.766 58.200 -0.055 0.000 0.885 54 S CB -0.951 62.260 63.200 0.019 0.000 1.560 54 S HN 0.588 nan 8.310 nan 0.000 0.449 55 L N 1.488 122.675 121.223 -0.060 0.000 2.072 55 L HA 0.194 4.553 4.340 0.032 0.000 0.205 55 L C 2.145 178.999 176.870 -0.026 0.000 1.079 55 L CA 0.707 55.511 54.840 -0.059 0.000 0.752 55 L CB -1.134 40.867 42.059 -0.096 0.000 0.906 55 L HN 0.793 nan 8.230 nan 0.000 0.436 56 G N 0.155 108.947 108.800 -0.012 0.000 2.147 56 G HA2 -0.317 3.662 3.960 0.032 0.000 0.244 56 G HA3 -0.317 3.662 3.960 0.032 0.000 0.244 56 G C 0.495 175.401 174.900 0.010 0.000 1.005 56 G CA 0.726 45.829 45.100 0.005 0.000 0.713 56 G HN 0.488 nan 8.290 nan 0.000 0.515 57 N N 0.071 118.767 118.700 -0.006 0.000 2.109 57 N HA 0.069 4.828 4.740 0.032 0.000 0.188 57 N C 1.845 177.331 175.510 -0.041 0.000 1.034 57 N CA 0.967 54.006 53.050 -0.018 0.000 0.846 57 N CB -0.058 38.395 38.487 -0.056 0.000 1.010 57 N HN 0.653 nan 8.380 nan 0.000 0.425 58 S N 0.659 116.331 115.700 -0.046 0.000 2.624 58 S HA 0.152 4.641 4.470 0.032 0.000 0.263 58 S C 1.057 175.621 174.600 -0.060 0.000 1.287 58 S CA -0.617 57.535 58.200 -0.081 0.000 0.990 58 S CB 1.760 64.972 63.200 0.020 0.000 0.950 58 S HN 0.043 nan 8.310 nan 0.000 0.561 59 K N 0.604 120.944 120.400 -0.100 0.000 2.044 59 K HA -0.040 4.299 4.320 0.032 0.000 0.210 59 K C 1.714 178.221 176.600 -0.156 0.000 1.049 59 K CA 2.037 58.255 56.287 -0.115 0.000 0.927 59 K CB -0.562 31.855 32.500 -0.138 0.000 0.713 59 K HN 0.671 nan 8.250 nan 0.000 0.443 60 M N 0.589 120.046 119.600 -0.239 0.000 2.686 60 M HA 0.043 4.543 4.480 0.032 0.000 0.246 60 M C 0.989 177.172 176.300 -0.195 0.000 1.096 60 M CA 0.881 55.919 55.300 -0.436 0.000 1.076 60 M CB -0.409 31.537 32.600 -1.090 0.000 1.504 60 M HN 0.038 nan 8.290 nan 0.000 0.524 61 S N -1.114 114.555 115.700 -0.052 0.000 2.540 61 S HA 0.058 4.547 4.470 0.032 0.000 0.222 61 S C 0.581 175.180 174.600 -0.001 0.000 1.008 61 S CA -0.482 57.728 58.200 0.017 0.000 0.939 61 S CB 0.557 63.790 63.200 0.055 0.000 0.865 61 S HN 0.448 nan 8.310 nan 0.000 0.499 62 D N 1.712 122.100 120.400 -0.021 0.000 2.531 62 D HA 0.151 4.810 4.640 0.032 0.000 0.239 62 D C 1.221 177.521 176.300 0.000 0.000 1.144 62 D CA 1.634 55.634 54.000 -0.001 0.000 0.869 62 D CB 0.442 41.241 40.800 -0.002 0.000 1.160 62 D HN 0.437 nan 8.370 nan 0.000 0.484 63 G N 3.619 112.425 108.800 0.010 0.000 2.195 63 G HA2 -0.270 3.710 3.960 0.032 0.000 0.246 63 G HA3 -0.270 3.710 3.960 0.032 0.000 0.246 63 G C 0.369 175.278 174.900 0.014 0.000 0.984 63 G CA 0.297 45.403 45.100 0.010 0.000 0.633 63 G HN 0.679 nan 8.290 nan 0.000 0.525 64 D N 1.425 121.835 120.400 0.016 0.000 2.399 64 D HA 0.500 5.159 4.640 0.032 0.000 0.241 64 D C 0.703 177.018 176.300 0.026 0.000 1.133 64 D CA 0.804 54.818 54.000 0.022 0.000 0.890 64 D CB 0.473 41.282 40.800 0.017 0.000 1.201 64 D HN 0.751 nan 8.370 nan 0.000 0.432 65 N N 0.060 118.785 118.700 0.041 0.000 3.277 65 N HA 0.185 4.944 4.740 0.032 0.000 0.278 65 N C 0.089 175.647 175.510 0.080 0.000 1.544 65 N CA -0.631 52.447 53.050 0.047 0.000 0.869 65 N CB 0.301 38.805 38.487 0.029 0.000 1.584 65 N HN 0.059 nan 8.380 nan 0.000 0.564 66 E N -0.262 119.981 120.200 0.072 0.000 2.118 66 E HA -0.146 4.224 4.350 0.032 0.000 0.195 66 E C 0.449 177.119 176.600 0.116 0.000 0.992 66 E CA 1.767 58.215 56.400 0.080 0.000 0.804 66 E CB -0.255 29.467 29.700 0.036 0.000 0.741 66 E HN 0.536 nan 8.360 nan 0.000 0.458 67 D N 0.181 120.633 120.400 0.087 0.000 2.117 67 D HA -0.130 4.529 4.640 0.032 0.000 0.197 67 D C 2.024 178.438 176.300 0.190 0.000 0.987 67 D CA 0.843 54.923 54.000 0.133 0.000 0.829 67 D CB -0.206 40.634 40.800 0.065 0.000 0.961 67 D HN 0.211 nan 8.370 nan 0.000 0.460 68 L N -0.071 121.236 121.223 0.140 0.000 2.093 68 L HA -0.134 4.226 4.340 0.032 0.000 0.208 68 L C 2.533 179.510 176.870 0.179 0.000 1.085 68 L CA 1.013 55.930 54.840 0.128 0.000 0.755 68 L CB -0.555 41.557 42.059 0.088 0.000 0.904 68 L HN 0.189 nan 8.230 nan 0.000 0.435 69 H N -0.651 118.468 119.070 0.083 0.000 2.389 69 H HA -0.230 4.345 4.556 0.032 0.000 0.299 69 H C 2.259 177.656 175.328 0.115 0.000 1.081 69 H CA 1.360 57.461 56.048 0.087 0.000 1.345 69 H CB 0.170 29.972 29.762 0.067 0.000 1.393 69 H HN 0.237 nan 8.280 nan 0.000 0.520 70 F N 1.083 121.059 119.950 0.043 0.000 2.095 70 F HA -0.255 4.291 4.527 0.032 0.000 0.298 70 F C 2.562 178.331 175.800 -0.051 0.000 1.104 70 F CA 1.857 59.820 58.000 -0.061 0.000 1.232 70 F CB -0.497 38.456 39.000 -0.079 0.000 0.987 70 F HN 0.147 nan 8.300 nan 0.000 0.475 71 M N -0.031 119.491 119.600 -0.129 0.000 2.159 71 M HA -0.202 4.297 4.480 0.032 0.000 0.263 71 M C 1.675 177.836 176.300 -0.232 0.000 1.063 71 M CA 2.034 57.181 55.300 -0.255 0.000 1.110 71 M CB -0.428 32.145 32.600 -0.044 0.000 1.374 71 M HN 0.042 nan 8.290 nan 0.000 0.411 72 D N -0.283 120.069 120.400 -0.079 0.000 2.144 72 D HA -0.131 4.529 4.640 0.032 0.000 0.199 72 D C 1.870 178.104 176.300 -0.109 0.000 0.984 72 D CA 1.813 55.783 54.000 -0.050 0.000 0.834 72 D CB -0.418 40.416 40.800 0.058 0.000 0.955 72 D HN 0.393 nan 8.370 nan 0.000 0.465 73 T N 0.568 115.050 114.554 -0.119 0.000 2.737 73 T HA -0.076 4.293 4.350 0.032 0.000 0.265 73 T C 2.298 176.804 174.700 -0.323 0.000 1.038 73 T CA 0.767 62.770 62.100 -0.163 0.000 1.144 73 T CB -0.316 68.471 68.868 -0.136 0.000 0.866 73 T HN -0.041 nan 8.240 nan 0.000 0.434 74 V N 1.688 121.274 119.914 -0.548 0.000 2.295 74 V HA -0.185 3.954 4.120 0.032 0.000 0.246 74 V C 2.429 177.999 176.094 -0.873 0.000 1.049 74 V CA 1.643 63.509 62.300 -0.724 0.000 1.024 74 V CB -0.508 30.743 31.823 -0.952 0.000 0.648 74 V HN 0.478 nan 8.190 nan 0.000 0.447 75 K N 0.331 120.247 120.400 -0.806 0.000 2.097 75 K HA -0.077 4.262 4.320 0.032 0.000 0.205 75 K C 2.261 178.613 176.600 -0.413 0.000 1.050 75 K CA 1.365 57.141 56.287 -0.852 0.000 0.938 75 K CB -0.632 31.588 32.500 -0.466 0.000 0.718 75 K HN 0.549 nan 8.250 nan 0.000 0.442 76 G N 1.463 110.135 108.800 -0.214 0.000 2.422 76 G HA2 -0.274 3.705 3.960 0.032 0.000 0.218 76 G HA3 -0.274 3.705 3.960 0.032 0.000 0.218 76 G C 1.506 176.415 174.900 0.016 0.000 1.146 76 G CA 1.139 46.237 45.100 -0.004 0.000 0.769 76 G HN 0.418 nan 8.290 nan 0.000 0.547 77 S N -0.137 115.497 115.700 -0.110 0.000 2.603 77 S HA 0.006 4.495 4.470 0.032 0.000 0.229 77 S C 1.042 175.677 174.600 0.059 0.000 0.972 77 S CA 1.027 59.219 58.200 -0.013 0.000 0.935 77 S CB -0.083 63.071 63.200 -0.075 0.000 0.769 77 S HN 0.299 nan 8.310 nan 0.000 0.536 78 D N 0.388 120.766 120.400 -0.036 0.000 2.772 78 D HA -0.196 4.463 4.640 0.032 0.000 0.233 78 D C -0.373 176.100 176.300 0.288 0.000 1.143 78 D CA 1.033 55.106 54.000 0.121 0.000 0.700 78 D CB -1.964 38.939 40.800 0.171 0.000 1.076 78 D HN 0.697 nan 8.370 nan 0.000 0.430 79 W N -2.709 118.582 121.300 -0.016 0.000 3.834 79 W HA -0.267 4.412 4.660 0.032 0.000 0.320 79 W C 1.449 178.005 176.519 0.062 0.000 1.201 79 W CA 0.722 58.059 57.345 -0.013 0.000 0.701 79 W CB -1.975 27.449 29.460 -0.060 0.000 2.264 79 W HN 0.416 nan 8.180 nan 0.000 1.413 80 G N -0.236 108.716 108.800 0.253 0.000 3.042 80 G HA2 0.175 4.154 3.960 0.032 0.000 0.212 80 G HA3 0.175 4.154 3.960 0.032 0.000 0.212 80 G C 0.646 175.673 174.900 0.213 0.000 1.166 80 G CA 0.682 45.993 45.100 0.352 0.000 0.767 80 G HN 0.361 nan 8.290 nan 0.000 0.546 81 C N -0.164 119.188 119.300 0.086 0.000 2.422 81 C HA 0.590 5.070 4.460 0.032 0.000 0.364 81 C C -0.359 174.634 174.990 0.005 0.000 1.251 81 C CA -1.494 57.528 59.018 0.007 0.000 2.441 81 C CB 1.522 29.209 27.740 -0.089 0.000 2.393 81 C HN 0.204 nan 8.230 nan 0.000 0.606 82 D N 1.936 122.317 120.400 -0.032 0.000 2.365 82 D HA 0.142 4.801 4.640 0.032 0.000 0.237 82 D C 0.933 177.203 176.300 -0.049 0.000 1.190 82 D CA 0.328 54.312 54.000 -0.026 0.000 0.867 82 D CB 1.183 41.952 40.800 -0.053 0.000 1.050 82 D HN 0.678 nan 8.370 nan 0.000 0.491 83 Q N 1.538 121.349 119.800 0.019 0.000 2.234 83 Q HA -0.165 4.194 4.340 0.032 0.000 0.206 83 Q C 1.425 177.463 176.000 0.063 0.000 0.980 83 Q CA 1.100 56.970 55.803 0.112 0.000 0.869 83 Q CB 0.270 29.142 28.738 0.223 0.000 0.912 83 Q HN 0.362 nan 8.270 nan 0.000 0.436 84 K N -0.112 120.268 120.400 -0.034 0.000 2.097 84 K HA -0.097 4.243 4.320 0.032 0.000 0.205 84 K C 2.053 178.532 176.600 -0.201 0.000 1.050 84 K CA 1.163 57.386 56.287 -0.107 0.000 0.938 84 K CB 0.000 32.465 32.500 -0.059 0.000 0.718 84 K HN 0.018 nan 8.250 nan 0.000 0.442 85 V N 1.490 121.258 119.914 -0.243 0.000 2.358 85 V HA -0.235 3.904 4.120 0.032 0.000 0.246 85 V C 2.353 178.179 176.094 -0.447 0.000 1.047 85 V CA 1.995 63.997 62.300 -0.498 0.000 1.035 85 V CB -0.636 30.743 31.823 -0.740 0.000 0.658 85 V HN 0.348 nan 8.190 nan 0.000 0.452 86 A N -0.412 122.263 122.820 -0.242 0.000 1.978 86 A HA -0.214 4.125 4.320 0.032 0.000 0.220 86 A C 2.365 179.947 177.584 -0.003 0.000 1.170 86 A CA 1.500 53.500 52.037 -0.062 0.000 0.636 86 A CB -0.444 18.582 19.000 0.044 0.000 0.810 86 A HN 0.368 nan 8.150 nan 0.000 0.448 87 R N -0.857 119.492 120.500 -0.252 0.000 2.075 87 R HA 0.004 4.364 4.340 0.032 0.000 0.232 87 R C 2.161 178.077 176.300 -0.640 0.000 1.126 87 R CA 1.597 57.268 56.100 -0.715 0.000 0.963 87 R CB -0.680 28.770 30.300 -1.418 0.000 0.858 87 R HN 0.671 nan 8.270 nan 0.000 0.435 88 M N -0.573 118.776 119.600 -0.419 0.000 2.108 88 M HA -0.192 4.307 4.480 0.032 0.000 0.261 88 M C 2.065 178.390 176.300 0.042 0.000 1.066 88 M CA 1.629 56.921 55.300 -0.014 0.000 1.107 88 M CB -0.504 32.167 32.600 0.119 0.000 1.356 88 M HN 0.026 nan 8.290 nan 0.000 0.406 89 F N 1.432 121.292 119.950 -0.149 0.000 2.051 89 F HA -0.188 4.358 4.527 0.032 0.000 0.296 89 F C 2.290 178.050 175.800 -0.067 0.000 1.122 89 F CA 1.913 59.881 58.000 -0.054 0.000 1.201 89 F CB -0.835 38.091 39.000 -0.123 0.000 0.978 89 F HN 0.004 nan 8.300 nan 0.000 0.472 90 V N -0.436 119.162 119.914 -0.526 0.000 2.469 90 V HA -0.280 3.859 4.120 0.032 0.000 0.251 90 V C 2.139 178.053 176.094 -0.299 0.000 1.064 90 V CA 2.419 64.364 62.300 -0.592 0.000 1.066 90 V CB -1.371 30.277 31.823 -0.291 0.000 0.667 90 V HN 0.655 nan 8.190 nan 0.000 0.461 91 N N 0.333 118.926 118.700 -0.178 0.000 2.409 91 N HA -0.092 4.667 4.740 0.032 0.000 0.179 91 N C 1.568 177.045 175.510 -0.055 0.000 1.032 91 N CA 1.628 54.652 53.050 -0.044 0.000 0.898 91 N CB 0.159 38.703 38.487 0.095 0.000 0.971 91 N HN 0.645 nan 8.380 nan 0.000 0.441 92 T N -0.302 114.178 114.554 -0.123 0.000 3.037 92 T HA 0.231 4.600 4.350 0.032 0.000 0.252 92 T C 1.890 176.473 174.700 -0.195 0.000 1.073 92 T CA 0.363 62.381 62.100 -0.137 0.000 1.091 92 T CB 0.187 68.981 68.868 -0.124 0.000 0.935 92 T HN 0.245 nan 8.240 nan 0.000 0.488 93 A N 2.641 125.276 122.820 -0.307 0.000 1.917 93 A HA -0.040 4.300 4.320 0.032 0.000 0.219 93 A C -0.031 177.459 177.584 -0.157 0.000 1.182 93 A CA 1.429 53.306 52.037 -0.267 0.000 0.633 93 A CB -1.574 17.173 19.000 -0.422 0.000 0.819 93 A HN 0.348 nan 8.150 nan 0.000 0.448 94 P HA -0.190 nan 4.420 nan 0.000 0.216 94 P C 1.107 178.339 177.300 -0.114 0.000 1.150 94 P CA 1.806 64.838 63.100 -0.114 0.000 0.837 94 P CB -0.112 31.543 31.700 -0.075 0.000 0.786 95 K N -0.740 119.600 120.400 -0.099 0.000 2.288 95 K HA 0.109 4.448 4.320 0.032 0.000 0.201 95 K C 2.056 178.581 176.600 -0.124 0.000 1.048 95 K CA 1.229 57.465 56.287 -0.087 0.000 0.956 95 K CB -0.798 31.681 32.500 -0.036 0.000 0.746 95 K HN -0.026 nan 8.250 nan 0.000 0.461 96 A N 2.418 125.157 122.820 -0.135 0.000 1.873 96 A HA -0.079 4.260 4.320 0.032 0.000 0.215 96 A C 2.217 179.753 177.584 -0.080 0.000 1.186 96 A CA 0.986 52.952 52.037 -0.119 0.000 0.616 96 A CB -0.399 18.565 19.000 -0.059 0.000 0.823 96 A HN 0.157 nan 8.150 nan 0.000 0.442 97 I N -0.146 120.363 120.570 -0.102 0.000 2.163 97 I HA -0.244 3.945 4.170 0.032 0.000 0.243 97 I C 2.603 178.654 176.117 -0.110 0.000 1.085 97 I CA 1.717 62.912 61.300 -0.176 0.000 1.347 97 I CB -1.264 36.470 38.000 -0.442 0.000 1.044 97 I HN 0.359 nan 8.210 nan 0.000 0.408 98 R N 0.314 120.732 120.500 -0.137 0.000 2.092 98 R HA -0.187 4.172 4.340 0.032 0.000 0.231 98 R C 2.214 178.452 176.300 -0.102 0.000 1.119 98 R CA 1.321 57.364 56.100 -0.095 0.000 0.970 98 R CB -0.259 29.989 30.300 -0.087 0.000 0.864 98 R HN 0.450 nan 8.270 nan 0.000 0.440 99 E N 0.978 121.057 120.200 -0.202 0.000 2.072 99 E HA -0.154 4.215 4.350 0.032 0.000 0.191 99 E C 1.863 178.112 176.600 -0.584 0.000 0.985 99 E CA 0.843 56.976 56.400 -0.444 0.000 0.801 99 E CB 0.037 29.387 29.700 -0.583 0.000 0.750 99 E HN 0.257 nan 8.360 nan 0.000 0.452 100 L N 0.405 121.458 121.223 -0.283 0.000 2.083 100 L HA -0.160 4.199 4.340 0.032 0.000 0.209 100 L C 2.636 179.626 176.870 0.200 0.000 1.083 100 L CA 0.974 55.813 54.840 -0.001 0.000 0.752 100 L CB -0.463 41.758 42.059 0.270 0.000 0.899 100 L HN 0.237 nan 8.230 nan 0.000 0.433 101 A N 0.061 123.070 122.820 0.315 0.000 1.933 101 A HA -0.138 4.201 4.320 0.032 0.000 0.218 101 A C 2.504 180.194 177.584 0.178 0.000 1.175 101 A CA 1.630 53.868 52.037 0.336 0.000 0.628 101 A CB -0.594 18.582 19.000 0.293 0.000 0.814 101 A HN 0.394 nan 8.150 nan 0.000 0.444 102 A N -1.899 120.979 122.820 0.097 0.000 2.015 102 A HA -0.067 4.272 4.320 0.032 0.000 0.219 102 A C 1.601 179.364 177.584 0.298 0.000 1.163 102 A CA 1.039 53.156 52.037 0.132 0.000 0.646 102 A CB -0.623 18.417 19.000 0.068 0.000 0.806 102 A HN 0.715 nan 8.150 nan 0.000 0.448 103 W N -0.823 120.520 121.300 0.071 0.000 3.292 103 W HA 0.376 5.056 4.660 0.032 0.000 0.263 103 W C 1.552 178.082 176.519 0.019 0.000 1.318 103 W CA 0.172 57.543 57.345 0.043 0.000 1.663 103 W CB -0.905 28.582 29.460 0.044 0.000 1.114 103 W HN 0.574 nan 8.180 nan 0.000 0.706 104 G N -0.582 108.349 108.800 0.218 0.000 2.176 104 G HA2 -0.276 3.703 3.960 0.032 0.000 0.232 104 G HA3 -0.276 3.703 3.960 0.032 0.000 0.232 104 G C 0.084 174.990 174.900 0.011 0.000 0.986 104 G CA -0.090 45.072 45.100 0.103 0.000 0.643 104 G HN -0.028 nan 8.290 nan 0.000 0.522 105 V N 3.097 122.987 119.914 -0.041 0.000 2.509 105 V HA 0.244 4.383 4.120 0.032 0.000 0.297 105 V C -0.704 175.157 176.094 -0.389 0.000 1.014 105 V CA 0.150 62.259 62.300 -0.319 0.000 1.127 105 V CB 0.892 32.358 31.823 -0.596 0.000 0.925 105 V HN 0.316 nan 8.190 nan 0.000 0.480 106 P HA 0.030 nan 4.420 nan 0.000 0.226 106 P C -0.322 176.868 177.300 -0.184 0.000 1.783 106 P CA -0.404 62.586 63.100 -0.182 0.000 0.980 106 P CB -0.226 31.402 31.700 -0.120 0.000 1.967 107 W N 0.887 122.148 121.300 -0.064 0.000 2.257 107 W HA 0.023 4.703 4.660 0.033 0.000 0.337 107 W C 1.072 177.487 176.519 -0.173 0.000 1.321 107 W CA 0.024 57.292 57.345 -0.129 0.000 1.267 107 W CB -0.150 29.247 29.460 -0.106 0.000 1.187 107 W HN 0.060 nan 8.180 nan 0.000 0.565 108 T N 5.598 120.111 114.554 -0.068 0.000 2.928 108 T HA 0.127 4.496 4.350 0.032 0.000 0.305 108 T C 0.481 175.157 174.700 -0.041 0.000 1.035 108 T CA -0.398 61.607 62.100 -0.158 0.000 1.145 108 T CB 0.176 68.749 68.868 -0.491 0.000 0.963 108 T HN 0.104 nan 8.240 nan 0.000 0.545 109 R N 2.128 122.640 120.500 0.020 0.000 2.720 109 R HA 0.522 4.881 4.340 0.032 0.000 0.272 109 R C 0.012 176.324 176.300 0.019 0.000 0.991 109 R CA -0.943 55.160 56.100 0.004 0.000 1.010 109 R CB 1.172 31.446 30.300 -0.043 0.000 1.141 109 R HN 0.564 nan 8.270 nan 0.000 0.494 110 I N 3.189 123.654 120.570 -0.174 0.000 2.474 110 I HA 0.100 4.289 4.170 0.032 0.000 0.287 110 I C 0.894 176.844 176.117 -0.277 0.000 1.048 110 I CA -0.108 60.983 61.300 -0.347 0.000 1.383 110 I CB 0.470 38.142 38.000 -0.547 0.000 1.412 110 I HN 0.432 nan 8.210 nan 0.000 0.531 111 H N 5.596 124.571 119.070 -0.158 0.000 2.572 111 H HA 0.442 5.017 4.556 0.032 0.000 0.359 111 H C -1.035 174.347 175.328 0.089 0.000 1.134 111 H CA -1.160 54.848 56.048 -0.066 0.000 1.187 111 H CB 1.471 31.256 29.762 0.038 0.000 1.597 111 H HN 0.486 nan 8.280 nan 0.000 0.524 112 K N 1.444 122.063 120.400 0.364 0.000 2.414 112 K HA 0.365 4.704 4.320 0.032 0.000 0.272 112 K C 0.111 176.776 176.600 0.109 0.000 0.993 112 K CA 1.173 57.526 56.287 0.109 0.000 0.964 112 K CB 0.277 32.825 32.500 0.080 0.000 0.925 112 K HN 1.027 nan 8.250 nan 0.000 0.487 113 G N 2.327 111.122 108.800 -0.008 0.000 2.343 113 G HA2 -0.087 3.892 3.960 0.032 0.000 0.465 113 G HA3 -0.087 3.892 3.960 0.032 0.000 0.465 113 G C -1.663 173.227 174.900 -0.018 0.000 1.282 113 G CA -0.880 44.239 45.100 0.032 0.000 0.996 113 G HN 0.597 nan 8.290 nan 0.000 0.521 114 D N 0.132 120.547 120.400 0.026 0.000 2.294 114 D HA 0.651 5.310 4.640 0.032 0.000 0.250 114 D C 0.613 176.940 176.300 0.044 0.000 1.058 114 D CA -0.058 53.952 54.000 0.017 0.000 0.950 114 D CB 1.787 42.600 40.800 0.023 0.000 1.158 114 D HN 0.692 nan 8.370 nan 0.000 0.453 115 R N 0.858 121.380 120.500 0.037 0.000 2.584 115 R HA 0.248 4.607 4.340 0.032 0.000 0.276 115 R C -1.171 175.167 176.300 0.063 0.000 1.046 115 R CA -0.721 55.419 56.100 0.067 0.000 0.906 115 R CB 1.137 31.479 30.300 0.069 0.000 1.215 115 R HN 0.231 nan 8.270 nan 0.000 0.449 116 M N 3.430 123.075 119.600 0.074 0.000 2.264 116 M HA 0.311 4.811 4.480 0.032 0.000 0.340 116 M C -0.314 176.033 176.300 0.079 0.000 1.420 116 M CA -0.017 55.319 55.300 0.061 0.000 1.254 116 M CB 0.278 32.910 32.600 0.055 0.000 1.575 116 M HN 0.667 nan 8.290 nan 0.000 0.452 117 A N 4.837 127.707 122.820 0.083 0.000 2.380 117 A HA 0.864 5.203 4.320 0.032 0.000 0.315 117 A C -0.482 177.173 177.584 0.119 0.000 1.101 117 A CA -0.741 51.375 52.037 0.132 0.000 0.771 117 A CB 1.441 20.556 19.000 0.191 0.000 1.287 117 A HN 0.622 nan 8.150 nan 0.000 0.436 118 I N 2.751 123.405 120.570 0.141 0.000 2.307 118 I HA 0.247 4.436 4.170 0.032 0.000 0.289 118 I C 0.460 176.688 176.117 0.185 0.000 1.021 118 I CA 0.208 61.568 61.300 0.101 0.000 1.224 118 I CB 0.745 38.766 38.000 0.034 0.000 1.376 118 I HN 0.646 nan 8.210 nan 0.000 0.470 119 I N 4.824 125.491 120.570 0.161 0.000 3.645 119 I HA 0.031 4.220 4.170 0.032 0.000 0.300 119 I C 0.446 176.643 176.117 0.133 0.000 1.260 119 I CA 0.142 61.570 61.300 0.212 0.000 1.365 119 I CB 0.034 38.113 38.000 0.133 0.000 1.077 119 I HN 0.583 nan 8.210 nan 0.000 0.439 120 N N 1.344 120.087 118.700 0.071 0.000 2.725 120 N HA -0.223 4.536 4.740 0.032 0.000 0.249 120 N C 0.418 175.949 175.510 0.035 0.000 1.103 120 N CA 0.982 54.052 53.050 0.035 0.000 0.707 120 N CB -0.903 37.596 38.487 0.021 0.000 1.043 120 N HN 0.606 nan 8.380 nan 0.000 0.553 121 A N -0.975 121.869 122.820 0.040 0.000 2.642 121 A HA 0.182 4.521 4.320 0.032 0.000 0.164 121 A C 0.297 177.896 177.584 0.025 0.000 1.594 121 A CA 0.162 52.219 52.037 0.033 0.000 1.137 121 A CB 0.739 19.765 19.000 0.044 0.000 1.353 121 A HN 0.152 nan 8.150 nan 0.000 0.450 122 Q N 0.603 120.420 119.800 0.028 0.000 4.272 122 Q HA 0.034 4.393 4.340 0.032 0.000 0.119 122 Q C -1.117 174.897 176.000 0.024 0.000 0.803 122 Q CA -0.126 55.688 55.803 0.019 0.000 0.844 122 Q CB 0.250 28.995 28.738 0.011 0.000 1.526 122 Q HN 0.598 nan 8.270 nan 0.000 0.459 123 K N -0.252 120.163 120.400 0.025 0.000 2.024 123 K HA 0.058 4.398 4.320 0.032 0.000 0.210 123 K C 0.224 176.835 176.600 0.019 0.000 1.181 123 K CA 0.455 56.759 56.287 0.028 0.000 1.234 123 K CB 0.242 32.748 32.500 0.011 0.000 1.179 123 K HN 0.145 nan 8.250 nan 0.000 0.230 124 T N 0.627 115.193 114.554 0.019 0.000 3.030 124 T HA 0.234 4.603 4.350 0.032 0.000 0.274 124 T C -0.330 174.378 174.700 0.013 0.000 1.187 124 T CA -0.274 61.832 62.100 0.010 0.000 0.949 124 T CB 0.947 69.815 68.868 -0.000 0.000 2.268 124 T HN 0.450 nan 8.240 nan 0.000 0.554 125 T N 1.467 116.023 114.554 0.003 0.000 2.855 125 T HA 0.672 5.041 4.350 0.032 0.000 0.281 125 T C -0.641 174.049 174.700 -0.016 0.000 1.007 125 T CA -0.396 61.706 62.100 0.004 0.000 1.009 125 T CB 0.694 69.566 68.868 0.005 0.000 0.983 125 T HN 0.414 nan 8.240 nan 0.000 0.455 126 I N 2.081 122.641 120.570 -0.016 0.000 2.441 126 I HA 0.403 4.592 4.170 0.032 0.000 0.295 126 I C 0.066 176.155 176.117 -0.047 0.000 0.994 126 I CA -0.702 60.567 61.300 -0.050 0.000 1.144 126 I CB 2.063 40.026 38.000 -0.063 0.000 1.314 126 I HN 0.489 nan 8.210 nan 0.000 0.445 127 T N 4.708 119.221 114.554 -0.068 0.000 2.807 127 T HA 0.326 4.695 4.350 0.032 0.000 0.279 127 T C -0.551 174.078 174.700 -0.118 0.000 0.993 127 T CA -0.693 61.362 62.100 -0.076 0.000 0.970 127 T CB 1.316 70.148 68.868 -0.059 0.000 0.950 127 T HN 0.362 nan 8.240 nan 0.000 0.441 128 E N 2.877 122.988 120.200 -0.149 0.000 2.113 128 E HA 0.340 4.709 4.350 0.032 0.000 0.273 128 E C -0.268 176.179 176.600 -0.256 0.000 0.924 128 E CA -0.664 55.603 56.400 -0.221 0.000 0.764 128 E CB 1.649 31.198 29.700 -0.251 0.000 1.104 128 E HN 0.529 nan 8.360 nan 0.000 0.406 129 E N 1.324 121.279 120.200 -0.408 0.000 2.409 129 E HA -0.040 4.329 4.350 0.032 0.000 0.257 129 E C 0.828 177.140 176.600 -0.480 0.000 1.150 129 E CA -0.034 56.065 56.400 -0.502 0.000 0.942 129 E CB 0.515 29.684 29.700 -0.885 0.000 0.979 129 E HN 0.408 nan 8.360 nan 0.000 0.447 130 D N 0.655 120.890 120.400 -0.275 0.000 2.182 130 D HA -0.243 4.416 4.640 0.032 0.000 0.201 130 D C 1.422 177.681 176.300 -0.069 0.000 0.986 130 D CA 1.149 55.080 54.000 -0.115 0.000 0.847 130 D CB -0.606 40.179 40.800 -0.024 0.000 0.942 130 D HN 0.535 nan 8.370 nan 0.000 0.467 131 F N 0.000 119.960 119.950 0.016 0.000 2.699 131 F HA 0.297 4.843 4.527 0.032 0.000 0.298 131 F C 1.851 177.660 175.800 0.014 0.000 1.154 131 F CA -0.088 57.921 58.000 0.015 0.000 1.457 131 F CB -0.381 38.620 39.000 0.000 0.000 1.106 131 F HN -0.187 nan 8.300 nan 0.000 0.585 132 R N -0.674 119.658 120.500 -0.280 0.000 2.254 132 R HA 0.014 4.374 4.340 0.032 0.000 0.195 132 R C 0.664 176.907 176.300 -0.095 0.000 0.957 132 R CA -0.034 55.964 56.100 -0.171 0.000 1.024 132 R CB -0.467 29.631 30.300 -0.336 0.000 0.952 132 R HN 0.317 nan 8.270 nan 0.000 0.484 133 H N 0.644 119.632 119.070 -0.136 0.000 3.094 133 H HA -0.070 4.506 4.556 0.032 0.000 0.320 133 H C 1.014 176.324 175.328 -0.030 0.000 1.000 133 H CA 1.960 57.964 56.048 -0.074 0.000 1.413 133 H CB 0.601 30.341 29.762 -0.038 0.000 1.405 133 H HN 0.512 nan 8.280 nan 0.000 0.586 134 G N 4.254 112.798 108.800 -0.428 0.000 2.179 134 G HA2 -0.248 3.731 3.960 0.032 0.000 0.260 134 G HA3 -0.248 3.731 3.960 0.032 0.000 0.260 134 G C 0.336 175.180 174.900 -0.093 0.000 0.977 134 G CA 0.367 45.347 45.100 -0.199 0.000 0.641 134 G HN 0.562 nan 8.290 nan 0.000 0.533 135 L N 0.568 121.728 121.223 -0.104 0.000 2.416 135 L HA 0.555 4.914 4.340 0.032 0.000 0.262 135 L C 1.348 178.161 176.870 -0.096 0.000 1.093 135 L CA -1.239 53.556 54.840 -0.076 0.000 0.801 135 L CB 0.844 42.864 42.059 -0.064 0.000 1.191 135 L HN 0.040 nan 8.230 nan 0.000 0.459 136 I N 1.332 121.849 120.570 -0.087 0.000 2.668 136 I HA -0.045 4.144 4.170 0.032 0.000 0.285 136 I C 0.569 176.649 176.117 -0.062 0.000 1.168 136 I CA 0.177 61.419 61.300 -0.095 0.000 1.424 136 I CB -0.029 37.832 38.000 -0.231 0.000 1.377 136 I HN 0.455 nan 8.210 nan 0.000 0.560 137 H N 4.969 123.980 119.070 -0.098 0.000 2.509 137 H HA 0.490 5.065 4.556 0.032 0.000 0.360 137 H C -0.467 174.892 175.328 0.052 0.000 1.398 137 H CA -0.295 55.739 56.048 -0.024 0.000 1.429 137 H CB 1.429 31.184 29.762 -0.011 0.000 1.611 137 H HN 0.547 nan 8.280 nan 0.000 0.606 138 S N -0.120 115.937 115.700 0.594 0.000 2.570 138 S HA 0.537 5.027 4.470 0.032 0.000 0.270 138 S C -0.848 173.996 174.600 0.406 0.000 1.149 138 S CA -0.992 57.466 58.200 0.431 0.000 0.837 138 S CB 2.526 65.906 63.200 0.300 0.000 1.124 138 S HN 0.741 nan 8.310 nan 0.000 0.465 139 R N 0.044 120.665 120.500 0.202 0.000 2.905 139 R HA 0.674 5.033 4.340 0.032 0.000 0.260 139 R C -1.676 174.399 176.300 -0.376 0.000 1.086 139 R CA -0.898 55.142 56.100 -0.100 0.000 0.978 139 R CB 0.583 30.608 30.300 -0.459 0.000 1.215 139 R HN 0.457 nan 8.270 nan 0.000 0.480 140 D N 0.623 120.375 120.400 -1.080 0.000 2.358 140 D HA 0.253 4.912 4.640 0.032 0.000 0.258 140 D C -1.504 174.531 176.300 -0.441 0.000 1.223 140 D CA 0.407 53.614 54.000 -1.322 0.000 0.886 140 D CB 0.195 39.909 40.800 -1.810 0.000 1.120 140 D HN 0.413 nan 8.370 nan 0.000 0.482 141 F N 2.110 121.800 119.950 -0.433 0.000 2.669 141 F HA 0.444 4.990 4.527 0.032 0.000 0.315 141 F C 0.645 176.340 175.800 -0.176 0.000 1.109 141 F CA 0.187 58.026 58.000 -0.268 0.000 1.028 141 F CB 1.389 40.258 39.000 -0.218 0.000 1.287 141 F HN 0.455 nan 8.300 nan 0.000 0.452 142 G N 2.304 110.550 108.800 -0.924 0.000 2.176 142 G HA2 0.137 4.116 3.960 0.032 0.000 0.253 142 G HA3 0.137 4.116 3.960 0.032 0.000 0.253 142 G C 1.249 175.939 174.900 -0.349 0.000 0.979 142 G CA 0.811 45.532 45.100 -0.632 0.000 0.641 142 G HN 2.392 nan 8.290 nan 0.000 0.530 143 G N -1.062 107.563 108.800 -0.292 0.000 2.153 143 G HA2 0.070 4.049 3.960 0.032 0.000 0.252 143 G HA3 0.070 4.049 3.960 0.032 0.000 0.252 143 G C 0.706 175.556 174.900 -0.083 0.000 0.994 143 G CA 1.581 46.575 45.100 -0.177 0.000 0.698 143 G HN 2.474 nan 8.290 nan 0.000 0.521 144 T N -2.290 112.230 114.554 -0.057 0.000 2.869 144 T HA 0.562 4.931 4.350 0.032 0.000 0.295 144 T C 1.300 176.060 174.700 0.100 0.000 0.987 144 T CA 0.335 62.445 62.100 0.018 0.000 1.109 144 T CB 2.195 71.076 68.868 0.022 0.000 0.932 144 T HN 0.319 nan 8.240 nan 0.000 0.518 145 K N 1.278 121.740 120.400 0.104 0.000 2.063 145 K HA -0.111 4.228 4.320 0.032 0.000 0.208 145 K C 0.746 177.467 176.600 0.202 0.000 1.048 145 K CA 1.157 57.528 56.287 0.140 0.000 0.928 145 K CB -0.020 32.532 32.500 0.087 0.000 0.713 145 K HN 0.464 nan 8.250 nan 0.000 0.442 146 K N 0.686 121.183 120.400 0.162 0.000 2.258 146 K HA 0.029 4.368 4.320 0.032 0.000 0.284 146 K C -1.437 175.345 176.600 0.304 0.000 1.051 146 K CA -0.331 56.053 56.287 0.163 0.000 0.923 146 K CB 0.430 32.978 32.500 0.080 0.000 1.046 146 K HN 0.041 nan 8.250 nan 0.000 0.474 147 W N 5.481 126.784 121.300 0.006 0.000 2.546 147 W HA 0.197 4.876 4.660 0.032 0.000 0.323 147 W C 0.777 177.305 176.519 0.015 0.000 1.272 147 W CA -0.460 56.898 57.345 0.021 0.000 1.404 147 W CB 0.028 29.511 29.460 0.039 0.000 1.411 147 W HN 0.627 nan 8.180 nan 0.000 0.480 148 R N 0.108 120.711 120.500 0.172 0.000 2.600 148 R HA 0.232 4.591 4.340 0.032 0.000 0.392 148 R C -0.085 176.242 176.300 0.045 0.000 1.032 148 R CA -0.315 55.822 56.100 0.061 0.000 1.139 148 R CB -0.168 30.088 30.300 -0.073 0.000 1.400 148 R HN -0.003 nan 8.270 nan 0.000 0.566 149 T N 1.830 116.447 114.554 0.106 0.000 2.723 149 T HA 0.244 4.613 4.350 0.032 0.000 0.297 149 T C -0.070 174.736 174.700 0.177 0.000 0.925 149 T CA -0.174 61.995 62.100 0.115 0.000 1.030 149 T CB 0.371 69.318 68.868 0.130 0.000 0.905 149 T HN 0.258 nan 8.240 nan 0.000 0.502 150 C N 4.721 124.094 119.300 0.122 0.000 2.466 150 C HA 0.731 5.210 4.460 0.032 0.000 0.379 150 C C -0.154 175.096 174.990 0.434 0.000 1.251 150 C CA -0.872 58.223 59.018 0.129 0.000 2.263 150 C CB -0.975 26.540 27.740 -0.375 0.000 2.511 150 C HN 0.924 nan 8.230 nan 0.000 0.573 151 Y N -1.224 119.274 120.300 0.330 0.000 2.624 151 Y HA 0.623 5.192 4.550 0.032 0.000 0.334 151 Y C -0.299 175.776 175.900 0.291 0.000 1.155 151 Y CA -1.379 56.897 58.100 0.294 0.000 1.046 151 Y CB 0.597 39.082 38.460 0.041 0.000 1.316 151 Y HN 0.576 nan 8.280 nan 0.000 0.457 152 T N 0.531 115.138 114.554 0.087 0.000 3.254 152 T HA 0.692 5.061 4.350 0.032 0.000 0.385 152 T C 0.612 175.333 174.700 0.035 0.000 1.528 152 T CA 0.010 62.063 62.100 -0.078 0.000 1.212 152 T CB 0.003 68.726 68.868 -0.242 0.000 1.145 152 T HN 2.135 nan 8.240 nan 0.000 0.631 153 A N 3.801 126.697 122.820 0.127 0.000 5.391 153 A HA -0.259 4.080 4.320 0.032 0.000 0.315 153 A C 1.210 178.901 177.584 0.177 0.000 1.874 153 A CA 1.380 53.535 52.037 0.198 0.000 0.714 153 A CB -1.769 17.267 19.000 0.060 0.000 1.335 153 A HN 1.041 nan 8.150 nan 0.000 0.382 154 D N 0.069 120.497 120.400 0.047 0.000 2.463 154 D HA 0.538 5.197 4.640 0.032 0.000 0.224 154 D C 0.175 176.453 176.300 -0.036 0.000 1.174 154 D CA 1.013 55.009 54.000 -0.008 0.000 0.829 154 D CB -0.168 40.613 40.800 -0.032 0.000 0.993 154 D HN 1.631 nan 8.370 nan 0.000 0.497 155 A N -0.057 122.746 122.820 -0.028 0.000 3.234 155 A HA 0.356 4.695 4.320 0.032 0.000 0.247 155 A C 1.158 178.731 177.584 -0.018 0.000 0.938 155 A CA -0.496 51.515 52.037 -0.044 0.000 1.039 155 A CB -0.023 18.911 19.000 -0.111 0.000 1.197 155 A HN 0.026 nan 8.150 nan 0.000 0.498 156 T N -0.108 114.436 114.554 -0.016 0.000 2.674 156 T HA -0.117 4.252 4.350 0.032 0.000 0.265 156 T C 2.180 176.854 174.700 -0.043 0.000 1.039 156 T CA 2.275 64.353 62.100 -0.037 0.000 1.150 156 T CB -0.244 68.656 68.868 0.053 0.000 0.864 156 T HN 0.710 nan 8.240 nan 0.000 0.427 157 G N 0.605 109.400 108.800 -0.008 0.000 2.440 157 G HA2 -0.326 3.653 3.960 0.032 0.000 0.218 157 G HA3 -0.326 3.653 3.960 0.032 0.000 0.218 157 G C 1.270 176.175 174.900 0.009 0.000 1.154 157 G CA 1.549 46.650 45.100 0.002 0.000 0.767 157 G HN 0.675 nan 8.290 nan 0.000 0.552 158 H N 1.171 120.190 119.070 -0.085 0.000 2.290 158 H HA -0.153 4.422 4.556 0.031 0.000 0.298 158 H C 2.837 178.076 175.328 -0.149 0.000 1.087 158 H CA 3.108 59.082 56.048 -0.123 0.000 1.291 158 H CB -0.507 29.116 29.762 -0.231 0.000 1.369 158 H HN 0.357 nan 8.280 nan 0.000 0.492 159 T N -1.833 112.569 114.554 -0.254 0.000 2.821 159 T HA -0.163 4.206 4.350 0.032 0.000 0.267 159 T C 2.192 176.774 174.700 -0.196 0.000 1.046 159 T CA 1.571 63.492 62.100 -0.297 0.000 1.139 159 T CB -0.344 68.377 68.868 -0.244 0.000 0.871 159 T HN 0.342 nan 8.240 nan 0.000 0.454 160 M N 0.204 119.708 119.600 -0.160 0.000 2.099 160 M HA 0.102 4.601 4.480 0.032 0.000 0.262 160 M C 2.316 178.636 176.300 0.034 0.000 1.067 160 M CA 1.356 56.618 55.300 -0.063 0.000 1.124 160 M CB -0.513 32.079 32.600 -0.014 0.000 1.353 160 M HN 0.242 nan 8.290 nan 0.000 0.410 161 L N -0.064 121.183 121.223 0.041 0.000 2.012 161 L HA -0.167 4.192 4.340 0.032 0.000 0.210 161 L C 2.060 178.983 176.870 0.090 0.000 1.073 161 L CA 1.978 56.864 54.840 0.077 0.000 0.748 161 L CB -0.758 41.360 42.059 0.098 0.000 0.891 161 L HN 0.095 nan 8.230 nan 0.000 0.431 162 F N -0.040 119.787 119.950 -0.205 0.000 2.126 162 F HA -0.190 4.356 4.527 0.032 0.000 0.299 162 F C 2.501 178.231 175.800 -0.117 0.000 1.096 162 F CA 1.210 59.093 58.000 -0.195 0.000 1.255 162 F CB -1.327 37.486 39.000 -0.312 0.000 0.997 162 F HN 0.219 nan 8.300 nan 0.000 0.479 163 A N -0.258 122.624 122.820 0.103 0.000 1.877 163 A HA -0.128 4.211 4.320 0.032 0.000 0.216 163 A C 2.383 179.996 177.584 0.050 0.000 1.186 163 A CA 2.009 54.100 52.037 0.090 0.000 0.620 163 A CB -1.216 17.886 19.000 0.170 0.000 0.822 163 A HN 0.161 nan 8.150 nan 0.000 0.443 164 V N -0.122 119.859 119.914 0.112 0.000 2.427 164 V HA -0.204 3.935 4.120 0.032 0.000 0.248 164 V C 3.010 179.069 176.094 -0.057 0.000 1.051 164 V CA 1.804 64.154 62.300 0.083 0.000 1.048 164 V CB -1.291 30.635 31.823 0.171 0.000 0.666 164 V HN 0.607 nan 8.190 nan 0.000 0.456 165 A N 0.575 123.349 122.820 -0.075 0.000 1.902 165 A HA -0.208 4.131 4.320 0.032 0.000 0.217 165 A C 2.072 179.560 177.584 -0.160 0.000 1.181 165 A CA 1.951 53.907 52.037 -0.135 0.000 0.623 165 A CB -0.634 18.238 19.000 -0.214 0.000 0.818 165 A HN 0.573 nan 8.150 nan 0.000 0.443 166 N N 0.055 118.658 118.700 -0.161 0.000 2.244 166 N HA -0.109 4.650 4.740 0.032 0.000 0.183 166 N C 1.534 176.919 175.510 -0.208 0.000 1.016 166 N CA 1.170 54.124 53.050 -0.161 0.000 0.866 166 N CB -0.297 38.119 38.487 -0.118 0.000 0.980 166 N HN 0.444 nan 8.380 nan 0.000 0.430 167 E N 0.479 120.500 120.200 -0.300 0.000 2.106 167 E HA -0.064 4.305 4.350 0.032 0.000 0.192 167 E C 2.105 178.540 176.600 -0.274 0.000 0.984 167 E CA 0.392 56.529 56.400 -0.438 0.000 0.806 167 E CB -0.426 28.769 29.700 -0.842 0.000 0.750 167 E HN 0.324 nan 8.360 nan 0.000 0.458 168 C N 0.569 119.752 119.300 -0.194 0.000 2.429 168 C HA -0.075 4.404 4.460 0.032 0.000 0.277 168 C C 2.833 177.757 174.990 -0.109 0.000 1.262 168 C CA 0.361 59.305 59.018 -0.123 0.000 1.733 168 C CB -1.105 26.581 27.740 -0.090 0.000 2.010 168 C HN 0.365 nan 8.230 nan 0.000 0.483 169 L N 0.687 121.838 121.223 -0.119 0.000 2.093 169 L HA -0.160 4.199 4.340 0.032 0.000 0.208 169 L C 2.681 179.494 176.870 -0.095 0.000 1.085 169 L CA 1.502 56.283 54.840 -0.098 0.000 0.755 169 L CB -0.704 41.294 42.059 -0.102 0.000 0.904 169 L HN 0.393 nan 8.230 nan 0.000 0.435 170 K N 0.864 121.190 120.400 -0.122 0.000 2.032 170 K HA -0.178 4.161 4.320 0.032 0.000 0.209 170 K C 1.978 178.523 176.600 -0.093 0.000 1.048 170 K CA 1.419 57.637 56.287 -0.114 0.000 0.927 170 K CB -0.093 32.312 32.500 -0.158 0.000 0.712 170 K HN 0.269 nan 8.250 nan 0.000 0.441 171 L N -0.262 120.901 121.223 -0.101 0.000 2.552 171 L HA 0.060 4.419 4.340 0.032 0.000 0.227 171 L C 1.114 177.954 176.870 -0.049 0.000 1.146 171 L CA 0.599 55.396 54.840 -0.071 0.000 0.858 171 L CB -0.099 41.916 42.059 -0.072 0.000 0.969 171 L HN 0.632 nan 8.230 nan 0.000 0.451 172 G N 0.128 108.898 108.800 -0.050 0.000 2.137 172 G HA2 -0.242 3.737 3.960 0.032 0.000 0.237 172 G HA3 -0.242 3.737 3.960 0.032 0.000 0.237 172 G C 0.243 175.128 174.900 -0.027 0.000 1.002 172 G CA 0.019 45.098 45.100 -0.035 0.000 0.702 172 G HN 0.092 nan 8.290 nan 0.000 0.515 173 V N 0.712 120.606 119.914 -0.033 0.000 2.763 173 V HA 0.388 4.527 4.120 0.032 0.000 0.306 173 V C 1.345 177.429 176.094 -0.016 0.000 1.059 173 V CA 0.955 63.242 62.300 -0.021 0.000 1.138 173 V CB 1.695 33.502 31.823 -0.027 0.000 0.940 173 V HN 0.636 nan 8.190 nan 0.000 0.489 174 S N 5.844 121.544 115.700 -0.001 0.000 2.400 174 S HA 0.361 4.850 4.470 0.032 0.000 0.295 174 S C -0.353 174.249 174.600 0.003 0.000 1.113 174 S CA -0.795 57.410 58.200 0.008 0.000 1.064 174 S CB -0.432 62.787 63.200 0.032 0.000 0.990 174 S HN 0.434 nan 8.310 nan 0.000 0.502 175 I N 5.374 125.937 120.570 -0.012 0.000 2.312 175 I HA 0.295 4.484 4.170 0.032 0.000 0.291 175 I C 0.257 176.366 176.117 -0.014 0.000 1.031 175 I CA -0.019 61.266 61.300 -0.024 0.000 1.293 175 I CB 0.930 38.905 38.000 -0.043 0.000 1.403 175 I HN 0.667 nan 8.210 nan 0.000 0.484 176 Q N 5.184 124.974 119.800 -0.016 0.000 2.401 176 Q HA 0.228 4.588 4.340 0.032 0.000 0.260 176 Q C -0.566 175.416 176.000 -0.029 0.000 1.034 176 Q CA -0.791 55.009 55.803 -0.006 0.000 0.737 176 Q CB 2.059 30.812 28.738 0.025 0.000 1.227 176 Q HN 0.604 nan 8.270 nan 0.000 0.488 177 D N 1.127 121.515 120.400 -0.020 0.000 2.451 177 D HA 0.187 4.847 4.640 0.032 0.000 0.259 177 D C -0.057 176.238 176.300 -0.008 0.000 1.201 177 D CA -0.567 53.420 54.000 -0.021 0.000 1.028 177 D CB 0.714 41.501 40.800 -0.021 0.000 1.095 177 D HN 0.428 nan 8.370 nan 0.000 0.539 178 R N -1.650 118.847 120.500 -0.004 0.000 3.416 178 R HA -0.220 4.139 4.340 0.032 0.000 0.263 178 R C -0.772 175.536 176.300 0.013 0.000 1.053 178 R CA 0.683 56.790 56.100 0.010 0.000 0.705 178 R CB -1.578 28.733 30.300 0.019 0.000 1.124 178 R HN 0.379 nan 8.270 nan 0.000 0.444 179 K N 0.947 121.342 120.400 -0.009 0.000 2.471 179 K HA 0.299 4.638 4.320 0.032 0.000 0.252 179 K C -1.128 175.449 176.600 -0.038 0.000 0.938 179 K CA -0.646 55.626 56.287 -0.026 0.000 0.796 179 K CB 1.603 34.057 32.500 -0.078 0.000 1.161 179 K HN 0.214 nan 8.250 nan 0.000 0.425 180 E N 2.612 122.804 120.200 -0.013 0.000 2.199 180 E HA 0.588 4.957 4.350 0.032 0.000 0.265 180 E C -1.270 175.316 176.600 -0.023 0.000 0.882 180 E CA -0.972 55.429 56.400 0.001 0.000 0.759 180 E CB 1.387 31.135 29.700 0.079 0.000 1.148 180 E HN 0.670 nan 8.360 nan 0.000 0.412 181 A N 5.225 128.020 122.820 -0.043 0.000 2.404 181 A HA 0.275 4.614 4.320 0.032 0.000 0.273 181 A C 0.771 178.348 177.584 -0.012 0.000 1.144 181 A CA -0.296 51.714 52.037 -0.044 0.000 0.806 181 A CB -0.356 18.609 19.000 -0.060 0.000 1.080 181 A HN 0.761 nan 8.150 nan 0.000 0.509 182 I N -0.565 119.993 120.570 -0.019 0.000 4.082 182 I HA 0.639 4.828 4.170 0.032 0.000 0.337 182 I C 0.449 176.573 176.117 0.012 0.000 1.352 182 I CA 0.317 61.603 61.300 -0.023 0.000 1.097 182 I CB 0.201 38.110 38.000 -0.150 0.000 1.048 182 I HN 0.569 nan 8.210 nan 0.000 0.393 183 A N 1.319 124.155 122.820 0.026 0.000 2.599 183 A HA 0.702 5.041 4.320 0.032 0.000 0.294 183 A C -1.529 176.076 177.584 0.036 0.000 1.055 183 A CA -0.518 51.556 52.037 0.063 0.000 0.683 183 A CB 1.039 20.122 19.000 0.138 0.000 1.278 183 A HN 0.198 nan 8.150 nan 0.000 0.412 184 L N 1.830 123.072 121.223 0.033 0.000 2.322 184 L HA 0.533 4.892 4.340 0.032 0.000 0.279 184 L C -0.458 176.297 176.870 -0.192 0.000 1.036 184 L CA -0.577 54.241 54.840 -0.037 0.000 0.807 184 L CB 1.527 43.570 42.059 -0.028 0.000 1.226 184 L HN 0.610 nan 8.230 nan 0.000 0.433 185 I N 2.806 123.161 120.570 -0.358 0.000 2.325 185 I HA 0.233 4.422 4.170 0.032 0.000 0.291 185 I C -0.336 175.510 176.117 -0.451 0.000 1.019 185 I CA -0.229 60.563 61.300 -0.848 0.000 1.302 185 I CB 0.449 38.169 38.000 -0.466 0.000 1.401 185 I HN 0.684 nan 8.210 nan 0.000 0.485 186 H N 4.032 122.756 119.070 -0.577 0.000 3.016 186 H HA 0.728 5.302 4.556 0.032 0.000 0.362 186 H C -1.265 174.071 175.328 0.014 0.000 1.233 186 H CA -0.940 54.955 56.048 -0.254 0.000 1.124 186 H CB 1.660 31.317 29.762 -0.175 0.000 1.850 186 H HN 0.525 nan 8.280 nan 0.000 0.549 187 Q N 0.936 120.747 119.800 0.018 0.000 2.438 187 Q HA 0.198 4.557 4.340 0.032 0.000 0.272 187 Q C -1.270 174.816 176.000 0.143 0.000 0.994 187 Q CA -0.597 55.299 55.803 0.155 0.000 0.887 187 Q CB 1.586 30.524 28.738 0.334 0.000 1.432 187 Q HN 0.945 nan 8.270 nan 0.000 0.392 188 D N 2.370 122.856 120.400 0.143 0.000 2.751 188 D HA -0.214 4.445 4.640 0.032 0.000 0.233 188 D C 0.595 176.940 176.300 0.075 0.000 1.149 188 D CA 1.870 55.937 54.000 0.112 0.000 0.682 188 D CB -1.249 39.629 40.800 0.130 0.000 1.068 188 D HN 1.118 nan 8.370 nan 0.000 0.429 189 G N -0.446 108.399 108.800 0.076 0.000 2.153 189 G HA2 -0.357 3.622 3.960 0.032 0.000 0.252 189 G HA3 -0.357 3.622 3.960 0.032 0.000 0.252 189 G C 0.182 175.054 174.900 -0.048 0.000 0.994 189 G CA 0.912 46.023 45.100 0.019 0.000 0.698 189 G HN 0.496 nan 8.290 nan 0.000 0.521 190 K N -0.844 119.484 120.400 -0.120 0.000 2.316 190 K HA 0.581 4.920 4.320 0.032 0.000 0.251 190 K C -0.422 175.864 176.600 -0.523 0.000 0.934 190 K CA -0.693 55.423 56.287 -0.284 0.000 0.802 190 K CB 2.375 34.699 32.500 -0.294 0.000 1.171 190 K HN 0.212 nan 8.250 nan 0.000 0.426 191 C N 3.055 122.124 119.300 -0.385 0.000 2.307 191 C HA 0.412 4.891 4.460 0.032 0.000 0.340 191 C C 0.074 174.893 174.990 -0.286 0.000 1.275 191 C CA -0.350 58.488 59.018 -0.300 0.000 1.811 191 C CB -0.915 26.755 27.740 -0.116 0.000 2.372 191 C HN 0.864 nan 8.230 nan 0.000 0.531 192 Y N 4.342 124.659 120.300 0.028 0.000 2.531 192 Y HA 0.469 5.037 4.550 0.031 0.000 0.249 192 Y C 1.308 177.217 175.900 0.014 0.000 1.168 192 Y CA 0.406 58.526 58.100 0.033 0.000 1.226 192 Y CB -0.111 38.357 38.460 0.013 0.000 1.177 192 Y HN 1.083 nan 8.280 nan 0.000 0.527 193 G N -0.094 108.765 108.800 0.098 0.000 2.291 193 G HA2 0.464 4.443 3.960 0.032 0.000 0.249 193 G HA3 0.464 4.443 3.960 0.032 0.000 0.249 193 G C -1.660 173.250 174.900 0.015 0.000 1.340 193 G CA -0.350 44.795 45.100 0.075 0.000 1.017 193 G HN 0.416 nan 8.290 nan 0.000 0.470 194 A N -1.479 121.369 122.820 0.046 0.000 2.572 194 A HA 0.824 5.163 4.320 0.032 0.000 0.295 194 A C -0.826 176.802 177.584 0.073 0.000 1.072 194 A CA -0.201 51.847 52.037 0.019 0.000 0.691 194 A CB 1.840 20.838 19.000 -0.003 0.000 1.291 194 A HN 1.785 nan 8.150 nan 0.000 0.404 195 V N 1.450 121.398 119.914 0.058 0.000 2.432 195 V HA 0.475 4.614 4.120 0.032 0.000 0.275 195 V C -0.200 175.938 176.094 0.074 0.000 1.043 195 V CA -0.243 62.116 62.300 0.099 0.000 0.925 195 V CB 1.142 33.033 31.823 0.115 0.000 0.985 195 V HN 0.633 nan 8.190 nan 0.000 0.466 196 V N 5.603 125.588 119.914 0.117 0.000 2.680 196 V HA 0.548 4.687 4.120 0.032 0.000 0.309 196 V C -0.020 176.112 176.094 0.063 0.000 1.052 196 V CA -0.913 61.423 62.300 0.060 0.000 0.908 196 V CB 2.057 33.893 31.823 0.022 0.000 1.001 196 V HN 0.880 nan 8.190 nan 0.000 0.431 197 R N 2.545 123.054 120.500 0.014 0.000 2.338 197 R HA 0.318 4.677 4.340 0.032 0.000 0.317 197 R C -0.606 175.724 176.300 0.049 0.000 0.968 197 R CA -0.544 55.567 56.100 0.018 0.000 0.849 197 R CB 0.997 31.272 30.300 -0.042 0.000 1.128 197 R HN 0.807 nan 8.270 nan 0.000 0.448 198 D N 5.524 125.965 120.400 0.068 0.000 2.338 198 D HA 0.016 4.675 4.640 0.032 0.000 0.255 198 D C 1.167 177.511 176.300 0.073 0.000 1.237 198 D CA -0.006 54.036 54.000 0.071 0.000 0.883 198 D CB 1.002 41.849 40.800 0.077 0.000 1.087 198 D HN 0.643 nan 8.370 nan 0.000 0.485 199 L N 3.371 124.636 121.223 0.069 0.000 2.191 199 L HA -0.150 4.210 4.340 0.032 0.000 0.212 199 L C 2.161 179.078 176.870 0.078 0.000 1.103 199 L CA 0.452 55.338 54.840 0.077 0.000 0.769 199 L CB -0.131 41.966 42.059 0.063 0.000 0.908 199 L HN 0.345 nan 8.230 nan 0.000 0.438 200 V N -0.568 119.389 119.914 0.073 0.000 2.331 200 V HA -0.175 3.964 4.120 0.032 0.000 0.242 200 V C 2.595 178.754 176.094 0.109 0.000 1.034 200 V CA 2.196 64.544 62.300 0.080 0.000 1.027 200 V CB -0.504 31.352 31.823 0.055 0.000 0.667 200 V HN 0.602 nan 8.190 nan 0.000 0.457 201 T N -2.765 111.840 114.554 0.086 0.000 3.054 201 T HA 0.262 4.631 4.350 0.032 0.000 0.259 201 T C 1.625 176.394 174.700 0.115 0.000 1.092 201 T CA 1.184 63.332 62.100 0.080 0.000 1.121 201 T CB 0.624 69.516 68.868 0.041 0.000 0.912 201 T HN 1.014 nan 8.240 nan 0.000 0.489 202 G N 1.417 110.280 108.800 0.106 0.000 2.176 202 G HA2 -0.205 3.774 3.960 0.032 0.000 0.253 202 G HA3 -0.205 3.774 3.960 0.032 0.000 0.253 202 G C -0.258 174.682 174.900 0.066 0.000 0.979 202 G CA 0.043 45.199 45.100 0.094 0.000 0.641 202 G HN 0.600 nan 8.290 nan 0.000 0.530 203 D N 0.709 121.146 120.400 0.062 0.000 2.443 203 D HA 0.309 4.968 4.640 0.032 0.000 0.239 203 D C 0.821 177.154 176.300 0.055 0.000 1.136 203 D CA 0.296 54.327 54.000 0.052 0.000 0.879 203 D CB 0.781 41.611 40.800 0.050 0.000 1.195 203 D HN 0.105 nan 8.370 nan 0.000 0.443 204 I N 3.367 123.966 120.570 0.048 0.000 2.321 204 I HA 0.343 4.532 4.170 0.032 0.000 0.291 204 I C 0.424 176.582 176.117 0.069 0.000 0.998 204 I CA -0.395 60.937 61.300 0.053 0.000 1.227 204 I CB 0.624 38.648 38.000 0.040 0.000 1.368 204 I HN 0.145 nan 8.210 nan 0.000 0.466 205 I N 4.633 125.268 120.570 0.109 0.000 2.608 205 I HA 0.596 4.785 4.170 0.032 0.000 0.295 205 I C 0.111 176.318 176.117 0.151 0.000 1.049 205 I CA -0.847 60.516 61.300 0.105 0.000 1.063 205 I CB 2.288 40.370 38.000 0.137 0.000 1.248 205 I HN 0.585 nan 8.210 nan 0.000 0.424 206 A N 5.071 127.929 122.820 0.064 0.000 2.260 206 A HA 0.631 4.970 4.320 0.032 0.000 0.308 206 A C -1.446 176.156 177.584 0.030 0.000 1.254 206 A CA -0.158 51.934 52.037 0.091 0.000 0.874 206 A CB 0.023 19.059 19.000 0.060 0.000 1.153 206 A HN 0.549 nan 8.150 nan 0.000 0.527 207 Y N 2.296 122.605 120.300 0.015 0.000 2.369 207 Y HA 0.418 4.986 4.550 0.030 0.000 0.337 207 Y C 0.491 176.392 175.900 0.001 0.000 0.961 207 Y CA -0.479 57.623 58.100 0.005 0.000 1.186 207 Y CB 1.635 40.091 38.460 -0.006 0.000 1.139 207 Y HN 0.621 nan 8.280 nan 0.000 0.494 208 V N 0.784 120.745 119.914 0.077 0.000 2.630 208 V HA 1.041 5.180 4.120 0.032 0.000 0.305 208 V C -0.244 175.817 176.094 -0.055 0.000 1.046 208 V CA -0.839 61.505 62.300 0.072 0.000 0.934 208 V CB 1.324 33.215 31.823 0.113 0.000 1.003 208 V HN 0.811 nan 8.190 nan 0.000 0.451 209 A N 2.913 125.727 122.820 -0.010 0.000 2.610 209 A HA 0.641 4.980 4.320 0.032 0.000 0.291 209 A C 0.234 177.857 177.584 0.064 0.000 1.086 209 A CA -0.607 51.351 52.037 -0.131 0.000 0.677 209 A CB 1.455 20.411 19.000 -0.073 0.000 1.278 209 A HN 0.790 nan 8.150 nan 0.000 0.414 210 K N -0.090 120.333 120.400 0.038 0.000 2.296 210 K HA 0.220 4.559 4.320 0.032 0.000 0.200 210 K C 0.765 177.528 176.600 0.272 0.000 1.048 210 K CA 1.116 57.486 56.287 0.138 0.000 0.966 210 K CB 0.239 32.763 32.500 0.040 0.000 0.754 210 K HN 0.830 nan 8.250 nan 0.000 0.466 211 G N 0.108 109.045 108.800 0.228 0.000 2.746 211 G HA2 0.350 4.329 3.960 0.032 0.000 0.297 211 G HA3 0.350 4.329 3.960 0.032 0.000 0.297 211 G C -1.335 173.852 174.900 0.478 0.000 1.426 211 G CA -0.425 44.919 45.100 0.408 0.000 0.989 211 G HN -0.163 nan 8.290 nan 0.000 0.520 212 T N 1.347 116.176 114.554 0.457 0.000 2.848 212 T HA 0.574 4.943 4.350 0.032 0.000 0.285 212 T C -0.729 173.985 174.700 0.024 0.000 0.995 212 T CA -0.352 61.892 62.100 0.241 0.000 0.970 212 T CB 1.571 70.504 68.868 0.109 0.000 0.976 212 T HN 0.489 nan 8.240 nan 0.000 0.441 213 L N 4.363 125.438 121.223 -0.247 0.000 2.333 213 L HA 0.661 5.020 4.340 0.032 0.000 0.280 213 L C -1.141 175.589 176.870 -0.234 0.000 1.004 213 L CA -0.889 53.681 54.840 -0.449 0.000 0.820 213 L CB 0.846 42.286 42.059 -1.031 0.000 1.247 213 L HN 0.646 nan 8.230 nan 0.000 0.416 214 I N 5.241 125.710 120.570 -0.169 0.000 2.312 214 I HA 0.428 4.617 4.170 0.032 0.000 0.290 214 I C 0.201 176.247 176.117 -0.120 0.000 1.008 214 I CA -0.186 61.042 61.300 -0.121 0.000 1.226 214 I CB 1.677 39.623 38.000 -0.092 0.000 1.371 214 I HN 0.746 nan 8.210 nan 0.000 0.468 215 A N 3.667 126.425 122.820 -0.103 0.000 3.355 215 A HA 0.283 4.622 4.320 0.032 0.000 0.290 215 A C 0.674 178.222 177.584 -0.059 0.000 0.973 215 A CA -0.387 51.598 52.037 -0.086 0.000 0.933 215 A CB -0.298 18.645 19.000 -0.095 0.000 1.138 215 A HN 0.728 nan 8.150 nan 0.000 0.490 216 T N -2.342 112.180 114.554 -0.053 0.000 3.144 216 T HA 0.470 4.839 4.350 0.032 0.000 0.249 216 T C 1.172 175.851 174.700 -0.035 0.000 1.089 216 T CA 0.779 62.855 62.100 -0.040 0.000 0.989 216 T CB -0.294 68.553 68.868 -0.036 0.000 0.992 216 T HN 2.104 nan 8.240 nan 0.000 0.540 217 G N 0.301 109.077 108.800 -0.040 0.000 2.632 217 G HA2 0.199 4.178 3.960 0.032 0.000 0.224 217 G HA3 0.199 4.178 3.960 0.032 0.000 0.224 217 G C 0.090 174.927 174.900 -0.104 0.000 1.341 217 G CA -0.565 44.500 45.100 -0.058 0.000 0.880 217 G HN 0.925 nan 8.290 nan 0.000 0.566 218 G N -1.752 106.933 108.800 -0.191 0.000 2.557 218 G HA2 0.674 4.653 3.960 0.032 0.000 0.292 218 G HA3 0.674 4.653 3.960 0.032 0.000 0.292 218 G C 0.187 174.968 174.900 -0.198 0.000 1.237 218 G CA 0.370 45.276 45.100 -0.324 0.000 0.978 218 G HN 1.731 nan 8.290 nan 0.000 0.498 219 Y N -1.906 118.297 120.300 -0.161 0.000 2.734 219 Y HA 0.474 5.043 4.550 0.031 0.000 0.278 219 Y C 1.634 177.498 175.900 -0.061 0.000 1.108 219 Y CA -0.737 57.302 58.100 -0.101 0.000 1.211 219 Y CB 0.021 38.434 38.460 -0.079 0.000 1.182 219 Y HN 0.453 nan 8.280 nan 0.000 0.547 220 G N 1.257 109.939 108.800 -0.197 0.000 2.462 220 G HA2 -0.190 3.789 3.960 0.032 0.000 0.220 220 G HA3 -0.190 3.789 3.960 0.032 0.000 0.220 220 G C 1.614 176.542 174.900 0.047 0.000 1.121 220 G CA 0.267 45.295 45.100 -0.121 0.000 0.758 220 G HN 0.213 nan 8.290 nan 0.000 0.559 221 R N 0.726 121.233 120.500 0.012 0.000 2.339 221 R HA 0.044 4.403 4.340 0.032 0.000 0.199 221 R C 2.209 178.552 176.300 0.071 0.000 1.018 221 R CA 0.267 56.386 56.100 0.032 0.000 1.036 221 R CB -0.789 29.505 30.300 -0.009 0.000 0.899 221 R HN 0.761 nan 8.270 nan 0.000 0.473 222 I N -3.624 117.013 120.570 0.110 0.000 3.111 222 I HA 0.011 4.200 4.170 0.032 0.000 0.272 222 I C 0.029 176.114 176.117 -0.054 0.000 1.268 222 I CA 0.332 61.644 61.300 0.020 0.000 1.467 222 I CB -0.210 37.782 38.000 -0.013 0.000 1.087 222 I HN -0.218 nan 8.210 nan 0.000 0.467 223 Y N 1.563 121.879 120.300 0.027 0.000 2.419 223 Y HA 0.310 4.879 4.550 0.031 0.000 0.328 223 Y C 1.493 177.411 175.900 0.030 0.000 1.162 223 Y CA -0.596 57.528 58.100 0.040 0.000 1.174 223 Y CB 1.390 39.862 38.460 0.019 0.000 1.228 223 Y HN -0.180 nan 8.280 nan 0.000 0.473 224 K N 1.092 121.619 120.400 0.212 0.000 2.031 224 K HA -0.028 4.311 4.320 0.032 0.000 0.205 224 K C -0.531 176.136 176.600 0.113 0.000 1.049 224 K CA 1.011 57.377 56.287 0.132 0.000 0.939 224 K CB -0.070 32.506 32.500 0.127 0.000 0.717 224 K HN 0.730 nan 8.250 nan 0.000 0.438 225 N N 0.691 119.485 118.700 0.156 0.000 2.439 225 N HA 0.079 4.838 4.740 0.032 0.000 0.249 225 N C -1.207 174.328 175.510 0.041 0.000 1.003 225 N CA -0.299 52.811 53.050 0.100 0.000 0.942 225 N CB 1.789 40.373 38.487 0.163 0.000 1.115 225 N HN 0.048 nan 8.380 nan 0.000 0.505 226 T N -0.945 113.601 114.554 -0.014 0.000 2.853 226 T HA 0.214 4.583 4.350 0.032 0.000 0.311 226 T C 0.918 175.579 174.700 -0.065 0.000 1.307 226 T CA -0.585 61.468 62.100 -0.079 0.000 1.019 226 T CB 1.338 70.147 68.868 -0.097 0.000 1.264 226 T HN 0.474 nan 8.240 nan 0.000 0.497 227 T N 0.164 114.691 114.554 -0.046 0.000 3.081 227 T HA 0.239 4.608 4.350 0.032 0.000 0.255 227 T C 0.673 175.373 174.700 0.000 0.000 1.113 227 T CA 0.024 62.130 62.100 0.011 0.000 1.082 227 T CB -0.621 68.347 68.868 0.167 0.000 0.939 227 T HN 0.620 nan 8.240 nan 0.000 0.506 228 N N 1.728 120.334 118.700 -0.157 0.000 2.453 228 N HA 0.432 5.191 4.740 0.032 0.000 0.253 228 N C 0.272 175.608 175.510 -0.289 0.000 1.252 228 N CA -0.372 52.408 53.050 -0.451 0.000 0.917 228 N CB 0.494 38.702 38.487 -0.466 0.000 1.117 228 N HN 0.458 nan 8.380 nan 0.000 0.442 229 A N 0.713 123.315 122.820 -0.364 0.000 2.429 229 A HA 0.044 4.383 4.320 0.032 0.000 0.242 229 A C 1.553 179.076 177.584 -0.101 0.000 1.088 229 A CA -0.489 51.503 52.037 -0.075 0.000 0.784 229 A CB 0.089 19.124 19.000 0.057 0.000 1.038 229 A HN 0.661 nan 8.150 nan 0.000 0.501 230 V N -0.055 119.832 119.914 -0.045 0.000 3.078 230 V HA -0.096 4.043 4.120 0.032 0.000 0.265 230 V C 1.518 177.591 176.094 -0.036 0.000 1.122 230 V CA 1.974 64.251 62.300 -0.037 0.000 1.141 230 V CB -1.471 30.342 31.823 -0.017 0.000 0.735 230 V HN 1.106 nan 8.190 nan 0.000 0.498 231 V N -3.001 116.890 119.914 -0.038 0.000 3.649 231 V HA 0.235 4.374 4.120 0.032 0.000 0.275 231 V C 1.321 177.386 176.094 -0.049 0.000 1.281 231 V CA 0.183 62.464 62.300 -0.031 0.000 1.143 231 V CB -1.551 30.265 31.823 -0.012 0.000 0.892 231 V HN 0.536 nan 8.190 nan 0.000 0.441 232 C N 2.405 121.649 119.300 -0.093 0.000 2.756 232 C HA 0.368 4.847 4.460 0.032 0.000 0.504 232 C C 1.416 176.369 174.990 -0.062 0.000 1.028 232 C CA -0.209 58.741 59.018 -0.114 0.000 1.167 232 C CB -2.206 25.391 27.740 -0.238 0.000 1.444 232 C HN 0.622 nan 8.230 nan 0.000 0.577 233 E N 0.466 120.652 120.200 -0.024 0.000 2.481 233 E HA 0.187 4.556 4.350 0.032 0.000 0.198 233 E C 1.702 178.321 176.600 0.032 0.000 1.027 233 E CA 0.302 56.705 56.400 0.005 0.000 0.900 233 E CB 0.334 30.030 29.700 -0.008 0.000 0.993 233 E HN 0.805 nan 8.360 nan 0.000 0.482 234 G N 2.414 111.239 108.800 0.042 0.000 2.160 234 G HA2 -0.366 3.613 3.960 0.032 0.000 0.251 234 G HA3 -0.366 3.613 3.960 0.032 0.000 0.251 234 G C 1.098 175.998 174.900 -0.000 0.000 1.008 234 G CA 0.899 46.032 45.100 0.056 0.000 0.724 234 G HN 0.417 nan 8.290 nan 0.000 0.514 235 T N -2.817 111.738 114.554 0.001 0.000 2.867 235 T HA 0.118 4.487 4.350 0.032 0.000 0.268 235 T C 2.481 177.173 174.700 -0.012 0.000 1.057 235 T CA 1.633 63.734 62.100 0.002 0.000 1.136 235 T CB -0.351 68.538 68.868 0.034 0.000 0.874 235 T HN 1.158 nan 8.240 nan 0.000 0.466 236 G N 1.464 110.254 108.800 -0.016 0.000 2.422 236 G HA2 -0.157 3.823 3.960 0.032 0.000 0.218 236 G HA3 -0.157 3.823 3.960 0.032 0.000 0.218 236 G C 1.682 176.557 174.900 -0.042 0.000 1.146 236 G CA 1.322 46.404 45.100 -0.030 0.000 0.769 236 G HN 0.543 nan 8.290 nan 0.000 0.547 237 T N 1.762 116.292 114.554 -0.040 0.000 2.708 237 T HA 0.027 4.396 4.350 0.032 0.000 0.266 237 T C 2.829 177.474 174.700 -0.091 0.000 1.037 237 T CA 1.489 63.550 62.100 -0.063 0.000 1.146 237 T CB -0.414 68.409 68.868 -0.075 0.000 0.865 237 T HN 0.359 nan 8.240 nan 0.000 0.435 238 A N 2.162 124.925 122.820 -0.095 0.000 1.902 238 A HA -0.051 4.288 4.320 0.032 0.000 0.217 238 A C 2.371 179.892 177.584 -0.105 0.000 1.181 238 A CA 1.666 53.630 52.037 -0.122 0.000 0.623 238 A CB -0.916 18.017 19.000 -0.112 0.000 0.818 238 A HN 0.732 nan 8.150 nan 0.000 0.443 239 I N -2.827 117.703 120.570 -0.066 0.000 2.454 239 I HA -0.068 4.121 4.170 0.032 0.000 0.254 239 I C 2.333 178.412 176.117 -0.063 0.000 1.156 239 I CA 1.397 62.667 61.300 -0.049 0.000 1.433 239 I CB -0.519 37.466 38.000 -0.025 0.000 1.082 239 I HN 0.190 nan 8.210 nan 0.000 0.432 240 A N 1.826 124.601 122.820 -0.076 0.000 1.872 240 A HA -0.113 4.226 4.320 0.032 0.000 0.214 240 A C 2.286 179.814 177.584 -0.094 0.000 1.187 240 A CA 1.621 53.604 52.037 -0.090 0.000 0.614 240 A CB -0.884 18.064 19.000 -0.087 0.000 0.826 240 A HN 0.500 nan 8.150 nan 0.000 0.442 241 L N 0.399 121.568 121.223 -0.090 0.000 2.042 241 L HA -0.147 4.212 4.340 0.032 0.000 0.210 241 L C 1.926 178.753 176.870 -0.072 0.000 1.076 241 L CA 2.293 57.090 54.840 -0.072 0.000 0.749 241 L CB -0.578 41.423 42.059 -0.096 0.000 0.893 241 L HN 0.506 nan 8.230 nan 0.000 0.432 242 E N -1.159 118.971 120.200 -0.116 0.000 2.516 242 E HA -0.129 4.240 4.350 0.032 0.000 0.199 242 E C 1.726 178.314 176.600 -0.020 0.000 1.069 242 E CA 0.936 57.273 56.400 -0.106 0.000 0.876 242 E CB -0.184 29.440 29.700 -0.128 0.000 0.843 242 E HN 0.738 nan 8.360 nan 0.000 0.530 243 T N -3.115 111.398 114.554 -0.067 0.000 3.055 243 T HA 0.074 4.443 4.350 0.032 0.000 0.265 243 T C 1.741 176.361 174.700 -0.134 0.000 1.111 243 T CA 0.606 62.598 62.100 -0.180 0.000 1.118 243 T CB 0.146 68.734 68.868 -0.468 0.000 0.909 243 T HN 0.253 nan 8.240 nan 0.000 0.501 244 G N 0.990 109.766 108.800 -0.040 0.000 2.184 244 G HA2 -0.257 3.722 3.960 0.032 0.000 0.264 244 G HA3 -0.257 3.722 3.960 0.032 0.000 0.264 244 G C 0.667 175.552 174.900 -0.026 0.000 0.975 244 G CA 0.546 45.661 45.100 0.025 0.000 0.642 244 G HN 0.599 nan 8.290 nan 0.000 0.536 245 I N 0.159 120.667 120.570 -0.104 0.000 3.673 245 I HA 0.425 4.615 4.170 0.032 0.000 0.281 245 I C 1.837 177.894 176.117 -0.100 0.000 1.182 245 I CA 0.387 61.625 61.300 -0.103 0.000 1.391 245 I CB -0.067 37.843 38.000 -0.149 0.000 1.383 245 I HN 0.299 nan 8.210 nan 0.000 0.456 246 A N 1.727 124.472 122.820 -0.126 0.000 2.445 246 A HA 0.323 4.662 4.320 0.032 0.000 0.242 246 A C -0.262 177.276 177.584 -0.077 0.000 1.075 246 A CA 0.274 52.245 52.037 -0.109 0.000 0.777 246 A CB 0.144 19.070 19.000 -0.124 0.000 1.013 246 A HN 0.362 nan 8.150 nan 0.000 0.493 247 Q N 0.299 120.057 119.800 -0.070 0.000 2.348 247 Q HA 0.649 5.008 4.340 0.032 0.000 0.271 247 Q C -1.219 174.747 176.000 -0.057 0.000 1.067 247 Q CA -0.605 55.163 55.803 -0.057 0.000 0.839 247 Q CB 2.077 30.782 28.738 -0.056 0.000 1.354 247 Q HN 0.688 nan 8.270 nan 0.000 0.447 248 L N 0.694 121.883 121.223 -0.056 0.000 2.317 248 L HA 0.675 5.034 4.340 0.032 0.000 0.281 248 L C 0.319 177.158 176.870 -0.052 0.000 1.024 248 L CA -0.872 53.932 54.840 -0.059 0.000 0.810 248 L CB 1.449 43.459 42.059 -0.081 0.000 1.240 248 L HN 0.678 nan 8.230 nan 0.000 0.427 249 G N 0.531 109.311 108.800 -0.034 0.000 2.388 249 G HA2 0.255 4.234 3.960 0.032 0.000 0.330 249 G HA3 0.255 4.234 3.960 0.032 0.000 0.330 249 G C 0.041 174.919 174.900 -0.038 0.000 1.142 249 G CA -0.465 44.620 45.100 -0.024 0.000 0.908 249 G HN 0.731 nan 8.290 nan 0.000 0.473 250 N N 0.915 119.589 118.700 -0.044 0.000 2.702 250 N HA -0.159 4.600 4.740 0.032 0.000 0.261 250 N C 1.565 177.023 175.510 -0.086 0.000 0.965 250 N CA 0.422 53.407 53.050 -0.108 0.000 0.795 250 N CB -0.274 38.004 38.487 -0.348 0.000 0.909 250 N HN 0.446 nan 8.380 nan 0.000 0.546 251 M N -0.176 119.399 119.600 -0.043 0.000 2.346 251 M HA -0.151 4.348 4.480 0.032 0.000 0.263 251 M C 2.011 178.347 176.300 0.061 0.000 1.064 251 M CA 1.408 56.694 55.300 -0.023 0.000 1.083 251 M CB -0.449 32.063 32.600 -0.147 0.000 1.399 251 M HN 0.402 nan 8.290 nan 0.000 0.435 252 E N 0.300 120.516 120.200 0.026 0.000 2.427 252 E HA 0.023 4.392 4.350 0.032 0.000 0.196 252 E C 0.352 177.018 176.600 0.109 0.000 1.028 252 E CA 0.476 56.916 56.400 0.067 0.000 0.864 252 E CB -0.356 29.319 29.700 -0.041 0.000 0.813 252 E HN 0.306 nan 8.360 nan 0.000 0.514 253 A N 2.084 124.901 122.820 -0.004 0.000 2.671 253 A HA 0.414 4.753 4.320 0.032 0.000 0.306 253 A C -0.315 177.292 177.584 0.038 0.000 1.473 253 A CA -0.446 51.563 52.037 -0.047 0.000 1.155 253 A CB 0.032 18.736 19.000 -0.493 0.000 1.123 253 A HN 0.068 nan 8.150 nan 0.000 0.545 254 V N 3.124 123.121 119.914 0.138 0.000 2.495 254 V HA 0.345 4.484 4.120 0.032 0.000 0.298 254 V C 0.104 176.256 176.094 0.098 0.000 1.031 254 V CA -0.580 61.748 62.300 0.046 0.000 0.871 254 V CB 1.599 33.474 31.823 0.087 0.000 0.988 254 V HN 0.923 nan 8.190 nan 0.000 0.432 255 Q N 2.527 122.317 119.800 -0.017 0.000 2.245 255 Q HA 0.616 4.975 4.340 0.032 0.000 0.256 255 Q C -1.696 174.286 176.000 -0.031 0.000 0.942 255 Q CA -0.472 55.388 55.803 0.094 0.000 0.896 255 Q CB 1.470 30.273 28.738 0.109 0.000 1.272 255 Q HN 0.606 nan 8.270 nan 0.000 0.442 256 F N 0.769 120.701 119.950 -0.029 0.000 2.483 256 F HA 0.346 4.893 4.527 0.032 0.000 0.329 256 F C -0.143 175.651 175.800 -0.009 0.000 1.064 256 F CA -0.662 57.320 58.000 -0.029 0.000 0.986 256 F CB 1.413 40.359 39.000 -0.090 0.000 1.218 256 F HN 0.588 nan 8.300 nan 0.000 0.484 257 H N 3.306 122.404 119.070 0.047 0.000 2.466 257 H HA 0.341 4.916 4.556 0.032 0.000 0.338 257 H C -1.988 173.316 175.328 -0.040 0.000 1.091 257 H CA -2.149 53.832 56.048 -0.111 0.000 1.207 257 H CB 2.279 31.821 29.762 -0.368 0.000 1.466 257 H HN 0.203 nan 8.280 nan 0.000 0.493 258 P HA -0.109 nan 4.420 nan 0.000 0.217 258 P C 0.417 177.777 177.300 0.101 0.000 1.151 258 P CA 1.154 64.225 63.100 -0.047 0.000 0.828 258 P CB 0.318 31.918 31.700 -0.167 0.000 0.788 259 T N -4.533 110.182 114.554 0.269 0.000 3.313 259 T HA 0.456 4.825 4.350 0.032 0.000 0.263 259 T C -2.819 171.971 174.700 0.150 0.000 0.983 259 T CA -2.079 60.147 62.100 0.209 0.000 0.963 259 T CB -0.170 68.781 68.868 0.139 0.000 1.141 259 T HN 0.014 nan 8.240 nan 0.000 0.526 260 P HA 0.314 nan 4.420 nan 0.000 0.274 260 P C -0.063 177.254 177.300 0.029 0.000 1.231 260 P CA -0.892 62.179 63.100 -0.048 0.000 0.790 260 P CB 0.549 32.218 31.700 -0.051 0.000 0.951 261 L N 3.189 124.406 121.223 -0.010 0.000 2.453 261 L HA 0.265 4.624 4.340 0.032 0.000 0.272 261 L C -0.578 176.321 176.870 0.048 0.000 1.182 261 L CA 0.135 54.992 54.840 0.027 0.000 0.858 261 L CB -0.766 41.283 42.059 -0.018 0.000 1.120 261 L HN 0.191 nan 8.230 nan 0.000 0.474 262 F N 7.152 127.049 119.950 -0.088 0.000 2.443 262 F HA 0.574 5.121 4.527 0.033 0.000 0.335 262 F C -1.636 174.070 175.800 -0.158 0.000 1.104 262 F CA -1.819 56.108 58.000 -0.120 0.000 1.013 262 F CB 1.487 40.398 39.000 -0.148 0.000 1.136 262 F HN 0.526 nan 8.300 nan 0.000 0.470 263 P HA 0.026 nan 4.420 nan 0.000 0.267 263 P C 0.997 177.979 177.300 -0.529 0.000 1.289 263 P CA 0.649 63.005 63.100 -1.239 0.000 0.866 263 P CB 0.255 30.993 31.700 -1.602 0.000 1.309 264 S N 0.377 115.859 115.700 -0.363 0.000 2.383 264 S HA -0.028 4.461 4.470 0.032 0.000 0.229 264 S C 1.908 176.401 174.600 -0.177 0.000 1.030 264 S CA 1.682 59.739 58.200 -0.240 0.000 1.002 264 S CB -1.670 61.414 63.200 -0.192 0.000 0.829 264 S HN 0.313 nan 8.310 nan 0.000 0.467 265 G N 0.767 109.483 108.800 -0.140 0.000 2.175 265 G HA2 -0.219 3.760 3.960 0.032 0.000 0.244 265 G HA3 -0.219 3.760 3.960 0.032 0.000 0.244 265 G C 0.066 174.891 174.900 -0.125 0.000 0.982 265 G CA 0.046 45.089 45.100 -0.095 0.000 0.641 265 G HN 0.617 nan 8.290 nan 0.000 0.527 266 I N 1.296 121.760 120.570 -0.177 0.000 2.598 266 I HA 0.181 4.370 4.170 0.032 0.000 0.284 266 I C 0.966 176.973 176.117 -0.184 0.000 1.140 266 I CA -0.648 60.513 61.300 -0.232 0.000 1.420 266 I CB 0.626 38.381 38.000 -0.407 0.000 1.387 266 I HN 0.085 nan 8.210 nan 0.000 0.553 267 L N 8.286 129.398 121.223 -0.186 0.000 2.416 267 L HA 0.214 4.574 4.340 0.032 0.000 0.272 267 L C -0.303 176.472 176.870 -0.158 0.000 1.161 267 L CA 0.410 55.115 54.840 -0.225 0.000 0.845 267 L CB 0.448 42.353 42.059 -0.258 0.000 1.119 267 L HN 0.401 nan 8.230 nan 0.000 0.464 268 L N 4.764 125.902 121.223 -0.141 0.000 2.337 268 L HA 0.224 4.583 4.340 0.032 0.000 0.269 268 L C 0.537 177.398 176.870 -0.015 0.000 1.018 268 L CA -0.516 54.296 54.840 -0.047 0.000 0.876 268 L CB 1.123 43.185 42.059 0.006 0.000 1.236 268 L HN 0.675 nan 8.230 nan 0.000 0.436 269 T N 0.727 115.270 114.554 -0.019 0.000 2.826 269 T HA -0.207 4.162 4.350 0.032 0.000 0.301 269 T C 1.382 176.138 174.700 0.093 0.000 1.038 269 T CA 0.864 62.984 62.100 0.033 0.000 1.134 269 T CB 0.467 69.327 68.868 -0.013 0.000 1.083 269 T HN 0.826 nan 8.240 nan 0.000 0.494 270 E N 2.460 122.766 120.200 0.176 0.000 2.209 270 E HA -0.130 4.239 4.350 0.032 0.000 0.196 270 E C 2.140 178.762 176.600 0.038 0.000 0.993 270 E CA 1.205 57.669 56.400 0.106 0.000 0.819 270 E CB -0.797 28.971 29.700 0.113 0.000 0.745 270 E HN 0.927 nan 8.360 nan 0.000 0.477 271 G N 0.495 109.319 108.800 0.039 0.000 2.499 271 G HA2 -0.314 3.665 3.960 0.032 0.000 0.221 271 G HA3 -0.314 3.665 3.960 0.032 0.000 0.221 271 G C 1.561 176.454 174.900 -0.012 0.000 1.109 271 G CA 0.926 46.015 45.100 -0.018 0.000 0.749 271 G HN 0.382 nan 8.290 nan 0.000 0.568 272 C N 0.056 119.357 119.300 0.000 0.000 2.442 272 C HA -0.013 4.466 4.460 0.032 0.000 0.279 272 C C 2.941 177.926 174.990 -0.009 0.000 1.237 272 C CA 0.967 59.989 59.018 0.006 0.000 1.722 272 C CB -0.837 26.911 27.740 0.013 0.000 2.056 272 C HN 0.494 nan 8.230 nan 0.000 0.469 273 R N 0.529 121.010 120.500 -0.032 0.000 2.148 273 R HA -0.014 4.345 4.340 0.032 0.000 0.223 273 R C 2.411 178.672 176.300 -0.065 0.000 1.088 273 R CA 1.321 57.384 56.100 -0.063 0.000 0.985 273 R CB -0.643 29.604 30.300 -0.089 0.000 0.880 273 R HN 0.644 nan 8.270 nan 0.000 0.451 274 G N 1.028 109.790 108.800 -0.062 0.000 2.422 274 G HA2 -0.231 3.748 3.960 0.032 0.000 0.218 274 G HA3 -0.231 3.748 3.960 0.032 0.000 0.218 274 G C 0.646 175.517 174.900 -0.048 0.000 1.140 274 G CA 0.815 45.870 45.100 -0.075 0.000 0.775 274 G HN 0.203 nan 8.290 nan 0.000 0.545 275 D N -0.638 119.756 120.400 -0.010 0.000 2.213 275 D HA 0.256 4.915 4.640 0.032 0.000 0.205 275 D C 1.870 178.162 176.300 -0.014 0.000 0.961 275 D CA 1.381 55.403 54.000 0.035 0.000 0.853 275 D CB 0.210 41.129 40.800 0.200 0.000 0.967 275 D HN 0.385 nan 8.370 nan 0.000 0.496 276 G N -0.921 107.866 108.800 -0.022 0.000 3.268 276 G HA2 0.035 4.015 3.960 0.032 0.000 0.220 276 G HA3 0.035 4.015 3.960 0.032 0.000 0.220 276 G C 0.580 175.448 174.900 -0.054 0.000 0.942 276 G CA -0.233 44.838 45.100 -0.048 0.000 0.918 276 G HN 0.435 nan 8.290 nan 0.000 0.658 277 G N 0.571 109.345 108.800 -0.044 0.000 2.353 277 G HA2 0.436 4.415 3.960 0.032 0.000 0.239 277 G HA3 0.436 4.415 3.960 0.032 0.000 0.239 277 G C 0.023 174.853 174.900 -0.117 0.000 1.295 277 G CA 0.184 45.247 45.100 -0.061 0.000 0.884 277 G HN 0.298 nan 8.290 nan 0.000 0.537 278 I N 2.126 122.600 120.570 -0.160 0.000 2.404 278 I HA 0.295 4.484 4.170 0.032 0.000 0.293 278 I C 0.218 176.165 176.117 -0.284 0.000 0.992 278 I CA -0.813 60.345 61.300 -0.236 0.000 1.149 278 I CB 1.598 39.444 38.000 -0.256 0.000 1.315 278 I HN 0.263 nan 8.210 nan 0.000 0.446 279 L N 6.720 127.731 121.223 -0.353 0.000 2.276 279 L HA 0.468 4.827 4.340 0.032 0.000 0.286 279 L C 0.260 176.884 176.870 -0.410 0.000 1.061 279 L CA -0.408 54.218 54.840 -0.356 0.000 0.807 279 L CB 0.726 42.478 42.059 -0.511 0.000 1.177 279 L HN 0.533 nan 8.230 nan 0.000 0.429 280 R N 1.058 121.521 120.500 -0.062 0.000 2.854 280 R HA 0.419 4.779 4.340 0.032 0.000 0.271 280 R C -1.117 175.500 176.300 0.529 0.000 0.994 280 R CA -0.925 55.240 56.100 0.108 0.000 0.945 280 R CB 2.036 32.193 30.300 -0.239 0.000 1.194 280 R HN 0.640 nan 8.270 nan 0.000 0.476 281 D N -0.175 120.566 120.400 0.570 0.000 2.560 281 D HA 0.028 4.687 4.640 0.032 0.000 0.277 281 D C 0.908 177.512 176.300 0.507 0.000 1.194 281 D CA -0.745 53.544 54.000 0.480 0.000 1.092 281 D CB -0.115 40.982 40.800 0.495 0.000 1.169 281 D HN 0.153 nan 8.370 nan 0.000 0.607 282 V N -0.319 119.787 119.914 0.321 0.000 2.568 282 V HA -0.170 3.969 4.120 0.032 0.000 0.253 282 V C 0.468 176.768 176.094 0.343 0.000 1.072 282 V CA 2.128 64.618 62.300 0.318 0.000 1.084 282 V CB -0.596 31.305 31.823 0.132 0.000 0.676 282 V HN 0.423 nan 8.190 nan 0.000 0.469 283 D N -0.575 120.017 120.400 0.320 0.000 2.340 283 D HA 0.239 4.898 4.640 0.032 0.000 0.217 283 D C 1.598 178.099 176.300 0.336 0.000 1.081 283 D CA 0.912 55.076 54.000 0.274 0.000 0.842 283 D CB 0.483 41.407 40.800 0.206 0.000 0.934 283 D HN 0.606 nan 8.370 nan 0.000 0.511 284 G N 1.532 110.598 108.800 0.444 0.000 2.162 284 G HA2 -0.301 3.678 3.960 0.032 0.000 0.260 284 G HA3 -0.301 3.678 3.960 0.032 0.000 0.260 284 G C 0.251 175.326 174.900 0.291 0.000 0.976 284 G CA 0.243 45.619 45.100 0.460 0.000 0.655 284 G HN 0.533 nan 8.290 nan 0.000 0.533 285 H N 0.735 119.943 119.070 0.230 0.000 2.767 285 H HA 0.498 5.074 4.556 0.032 0.000 0.316 285 H C 0.887 176.312 175.328 0.161 0.000 1.059 285 H CA -0.336 55.823 56.048 0.184 0.000 1.461 285 H CB 0.450 30.345 29.762 0.221 0.000 1.475 285 H HN 0.332 nan 8.280 nan 0.000 0.531 286 R N 5.597 125.812 120.500 -0.474 0.000 2.309 286 R HA 0.022 4.381 4.340 0.032 0.000 0.331 286 R C 0.067 175.892 176.300 -0.791 0.000 1.116 286 R CA -0.092 55.689 56.100 -0.531 0.000 0.970 286 R CB -0.378 29.710 30.300 -0.353 0.000 1.024 286 R HN 0.777 nan 8.270 nan 0.000 0.472 287 F N 2.920 122.543 119.950 -0.545 0.000 2.619 287 F HA 0.089 4.635 4.527 0.032 0.000 0.293 287 F C 1.373 177.125 175.800 -0.081 0.000 1.119 287 F CA -0.287 57.491 58.000 -0.371 0.000 1.445 287 F CB -0.141 38.525 39.000 -0.555 0.000 1.119 287 F HN 0.295 nan 8.300 nan 0.000 0.573 288 M N 1.612 120.877 119.600 -0.558 0.000 2.106 288 M HA -0.068 4.432 4.480 0.032 0.000 0.259 288 M C -0.547 175.753 176.300 0.001 0.000 1.068 288 M CA 1.459 56.642 55.300 -0.195 0.000 1.100 288 M CB -2.475 29.915 32.600 -0.352 0.000 1.351 288 M HN 0.076 nan 8.290 nan 0.000 0.404 289 P HA -0.132 nan 4.420 nan 0.000 0.219 289 P C 0.812 178.124 177.300 0.021 0.000 1.146 289 P CA 1.163 64.246 63.100 -0.027 0.000 0.808 289 P CB -0.123 31.542 31.700 -0.059 0.000 0.779 290 D N -1.959 118.465 120.400 0.039 0.000 2.178 290 D HA -0.138 4.521 4.640 0.032 0.000 0.202 290 D C 1.582 177.807 176.300 -0.125 0.000 0.974 290 D CA 1.402 55.375 54.000 -0.044 0.000 0.841 290 D CB -0.531 40.219 40.800 -0.084 0.000 0.953 290 D HN 0.328 nan 8.370 nan 0.000 0.478 291 Y N 0.372 120.716 120.300 0.073 0.000 2.479 291 Y HA 0.158 4.727 4.550 0.032 0.000 0.283 291 Y C 0.765 176.694 175.900 0.048 0.000 1.109 291 Y CA 0.293 58.437 58.100 0.075 0.000 1.239 291 Y CB 0.629 39.152 38.460 0.104 0.000 1.108 291 Y HN -0.237 nan 8.280 nan 0.000 0.548 292 E N 0.141 120.450 120.200 0.182 0.000 3.037 292 E HA 0.226 4.595 4.350 0.032 0.000 0.220 292 E C -2.273 174.358 176.600 0.050 0.000 1.142 292 E CA -1.736 54.724 56.400 0.100 0.000 0.888 292 E CB 1.116 30.862 29.700 0.077 0.000 1.329 292 E HN 0.164 nan 8.360 nan 0.000 0.409 293 P HA -0.225 nan 4.420 nan 0.000 0.216 293 P C 1.351 178.659 177.300 0.014 0.000 1.154 293 P CA 1.383 64.494 63.100 0.020 0.000 0.865 293 P CB 0.678 32.389 31.700 0.018 0.000 0.789 294 E N -0.559 119.654 120.200 0.022 0.000 2.011 294 E HA -0.165 4.204 4.350 0.032 0.000 0.191 294 E C 1.954 178.562 176.600 0.013 0.000 0.979 294 E CA 1.037 57.449 56.400 0.019 0.000 0.822 294 E CB -0.182 29.535 29.700 0.030 0.000 0.782 294 E HN -0.152 nan 8.360 nan 0.000 0.459 295 K N 0.444 120.855 120.400 0.019 0.000 2.057 295 K HA -0.071 4.268 4.320 0.032 0.000 0.206 295 K C 0.543 177.132 176.600 -0.019 0.000 1.050 295 K CA 1.154 57.444 56.287 0.006 0.000 0.935 295 K CB -0.074 32.435 32.500 0.016 0.000 0.715 295 K HN 0.145 nan 8.250 nan 0.000 0.439 296 K N -1.372 119.017 120.400 -0.018 0.000 1.860 296 K HA -0.293 4.046 4.320 0.032 0.000 0.320 296 K C 0.998 177.546 176.600 -0.088 0.000 1.716 296 K CA 1.665 57.921 56.287 -0.053 0.000 0.609 296 K CB -1.130 31.331 32.500 -0.065 0.000 0.915 296 K HN -0.001 nan 8.250 nan 0.000 0.766 297 E N 0.842 120.964 120.200 -0.130 0.000 2.209 297 E HA -0.118 4.251 4.350 0.032 0.000 0.196 297 E C 1.420 177.949 176.600 -0.119 0.000 0.993 297 E CA 1.472 57.780 56.400 -0.154 0.000 0.819 297 E CB -0.129 29.468 29.700 -0.171 0.000 0.745 297 E HN 0.341 nan 8.360 nan 0.000 0.477 298 L N 0.257 121.426 121.223 -0.091 0.000 2.660 298 L HA 0.190 4.549 4.340 0.032 0.000 0.238 298 L C 0.820 177.646 176.870 -0.073 0.000 1.161 298 L CA -0.547 54.244 54.840 -0.082 0.000 0.937 298 L CB -0.514 41.510 42.059 -0.059 0.000 1.122 298 L HN 0.009 nan 8.230 nan 0.000 0.435 299 A N -0.387 122.391 122.820 -0.069 0.000 2.310 299 A HA 0.256 4.595 4.320 0.032 0.000 0.260 299 A C 0.720 178.250 177.584 -0.090 0.000 1.112 299 A CA -0.162 51.846 52.037 -0.048 0.000 0.804 299 A CB 0.299 19.284 19.000 -0.024 0.000 1.081 299 A HN 0.165 nan 8.150 nan 0.000 0.499 300 S N -0.659 114.992 115.700 -0.081 0.000 2.552 300 S HA 0.021 4.511 4.470 0.032 0.000 0.289 300 S C 1.508 175.984 174.600 -0.206 0.000 1.304 300 S CA -0.209 57.887 58.200 -0.173 0.000 1.063 300 S CB 0.104 63.186 63.200 -0.196 0.000 0.848 300 S HN 0.603 nan 8.310 nan 0.000 0.499 301 R N 3.042 123.379 120.500 -0.272 0.000 2.117 301 R HA -0.173 4.186 4.340 0.032 0.000 0.243 301 R C 1.644 177.804 176.300 -0.234 0.000 1.143 301 R CA 2.033 57.966 56.100 -0.278 0.000 0.968 301 R CB -0.760 29.330 30.300 -0.350 0.000 0.863 301 R HN 0.787 nan 8.270 nan 0.000 0.444 302 D N 0.270 120.516 120.400 -0.257 0.000 2.123 302 D HA -0.124 4.535 4.640 0.032 0.000 0.196 302 D C 1.840 178.075 176.300 -0.110 0.000 0.992 302 D CA 1.047 54.935 54.000 -0.187 0.000 0.833 302 D CB 0.228 40.879 40.800 -0.249 0.000 0.954 302 D HN -0.049 nan 8.370 nan 0.000 0.455 303 V N -0.306 119.564 119.914 -0.074 0.000 2.358 303 V HA -0.178 3.961 4.120 0.032 0.000 0.246 303 V C 2.534 178.595 176.094 -0.056 0.000 1.047 303 V CA 1.074 63.363 62.300 -0.018 0.000 1.035 303 V CB -0.299 31.542 31.823 0.030 0.000 0.658 303 V HN 0.158 nan 8.190 nan 0.000 0.452 304 V N 0.019 119.880 119.914 -0.089 0.000 2.287 304 V HA -0.276 3.863 4.120 0.032 0.000 0.248 304 V C 2.589 178.632 176.094 -0.085 0.000 1.053 304 V CA 2.434 64.680 62.300 -0.090 0.000 1.027 304 V CB -0.840 30.910 31.823 -0.121 0.000 0.646 304 V HN 0.556 nan 8.190 nan 0.000 0.447 305 S N -0.542 115.087 115.700 -0.118 0.000 2.359 305 S HA -0.223 4.267 4.470 0.032 0.000 0.224 305 S C 2.094 176.593 174.600 -0.168 0.000 1.035 305 S CA 1.690 59.810 58.200 -0.133 0.000 1.018 305 S CB -0.328 62.778 63.200 -0.157 0.000 0.876 305 S HN 0.550 nan 8.310 nan 0.000 0.448 306 R N 0.687 121.075 120.500 -0.187 0.000 2.073 306 R HA 0.044 4.403 4.340 0.032 0.000 0.234 306 R C 2.530 178.822 176.300 -0.014 0.000 1.134 306 R CA 0.961 56.956 56.100 -0.175 0.000 0.952 306 R CB -0.224 30.023 30.300 -0.088 0.000 0.850 306 R HN 0.191 nan 8.270 nan 0.000 0.433 307 R N 0.674 121.125 120.500 -0.082 0.000 2.091 307 R HA -0.076 4.283 4.340 0.032 0.000 0.238 307 R C 2.186 178.350 176.300 -0.225 0.000 1.136 307 R CA 1.505 57.451 56.100 -0.256 0.000 0.959 307 R CB -0.602 29.534 30.300 -0.274 0.000 0.856 307 R HN 0.344 nan 8.270 nan 0.000 0.437 308 M N -0.045 119.516 119.600 -0.064 0.000 2.108 308 M HA -0.145 4.354 4.480 0.032 0.000 0.261 308 M C 2.003 178.252 176.300 -0.085 0.000 1.066 308 M CA 1.382 56.660 55.300 -0.036 0.000 1.107 308 M CB -0.260 32.358 32.600 0.030 0.000 1.356 308 M HN -0.022 nan 8.290 nan 0.000 0.406 309 I N 0.216 120.762 120.570 -0.040 0.000 2.315 309 I HA -0.195 3.994 4.170 0.032 0.000 0.248 309 I C 2.111 178.250 176.117 0.036 0.000 1.117 309 I CA 1.570 62.879 61.300 0.015 0.000 1.404 309 I CB -1.341 36.712 38.000 0.087 0.000 1.071 309 I HN 0.374 nan 8.210 nan 0.000 0.419 310 E N -0.161 120.073 120.200 0.056 0.000 2.058 310 E HA -0.286 4.083 4.350 0.032 0.000 0.194 310 E C 2.197 178.779 176.600 -0.029 0.000 0.997 310 E CA 1.454 57.853 56.400 -0.001 0.000 0.801 310 E CB -0.244 29.445 29.700 -0.018 0.000 0.746 310 E HN 0.480 nan 8.360 nan 0.000 0.450 311 H N 0.450 119.376 119.070 -0.241 0.000 2.387 311 H HA -0.061 4.514 4.556 0.032 0.000 0.299 311 H C 1.872 177.070 175.328 -0.217 0.000 1.090 311 H CA 1.470 57.368 56.048 -0.251 0.000 1.332 311 H CB -0.033 29.321 29.762 -0.679 0.000 1.386 311 H HN 0.102 nan 8.280 nan 0.000 0.516 312 I N -0.145 120.316 120.570 -0.181 0.000 2.252 312 I HA -0.222 3.967 4.170 0.032 0.000 0.245 312 I C 2.228 178.252 176.117 -0.154 0.000 1.102 312 I CA 1.093 62.280 61.300 -0.189 0.000 1.385 312 I CB -0.204 37.710 38.000 -0.143 0.000 1.064 312 I HN 0.247 nan 8.210 nan 0.000 0.414 313 R N 0.961 121.395 120.500 -0.110 0.000 2.237 313 R HA -0.106 4.253 4.340 0.032 0.000 0.219 313 R C 1.637 177.878 176.300 -0.100 0.000 1.080 313 R CA 0.748 56.793 56.100 -0.091 0.000 0.995 313 R CB -0.235 30.018 30.300 -0.078 0.000 0.875 313 R HN 0.372 nan 8.270 nan 0.000 0.462 314 K N -0.124 120.200 120.400 -0.127 0.000 2.487 314 K HA 0.060 4.399 4.320 0.032 0.000 0.192 314 K C 0.742 177.249 176.600 -0.154 0.000 1.027 314 K CA 0.486 56.699 56.287 -0.124 0.000 1.054 314 K CB 0.576 33.008 32.500 -0.114 0.000 0.824 314 K HN 0.339 nan 8.250 nan 0.000 0.510 315 G N 1.977 110.679 108.800 -0.163 0.000 2.136 315 G HA2 -0.265 3.714 3.960 0.032 0.000 0.242 315 G HA3 -0.265 3.714 3.960 0.032 0.000 0.242 315 G C 0.603 175.396 174.900 -0.178 0.000 0.989 315 G CA 0.322 45.336 45.100 -0.143 0.000 0.682 315 G HN 0.190 nan 8.290 nan 0.000 0.522 316 K N 0.773 120.996 120.400 -0.294 0.000 2.397 316 K HA 0.451 4.790 4.320 0.032 0.000 0.202 316 K C 1.532 178.006 176.600 -0.210 0.000 1.022 316 K CA 0.656 56.760 56.287 -0.305 0.000 1.141 316 K CB -0.129 31.960 32.500 -0.685 0.000 0.857 316 K HN 0.546 nan 8.250 nan 0.000 0.514 317 G N -0.274 108.401 108.800 -0.209 0.000 2.537 317 G HA2 0.329 4.308 3.960 0.032 0.000 0.273 317 G HA3 0.329 4.308 3.960 0.032 0.000 0.273 317 G C -0.823 173.932 174.900 -0.242 0.000 1.189 317 G CA -0.588 44.375 45.100 -0.229 0.000 0.881 317 G HN 0.025 nan 8.290 nan 0.000 0.535 318 V N 1.969 121.623 119.914 -0.434 0.000 2.432 318 V HA 0.170 4.310 4.120 0.032 0.000 0.275 318 V C -0.052 175.779 176.094 -0.439 0.000 1.043 318 V CA -0.778 61.237 62.300 -0.476 0.000 0.925 318 V CB 1.276 32.544 31.823 -0.925 0.000 0.985 318 V HN 0.615 nan 8.190 nan 0.000 0.466 319 Q N 2.802 122.491 119.800 -0.186 0.000 2.314 319 Q HA 0.487 4.846 4.340 0.032 0.000 0.258 319 Q C 0.051 176.048 176.000 -0.005 0.000 0.954 319 Q CA 0.226 55.978 55.803 -0.086 0.000 0.890 319 Q CB 1.539 30.259 28.738 -0.029 0.000 1.210 319 Q HN 0.842 nan 8.270 nan 0.000 0.410 320 S N 1.758 117.497 115.700 0.065 0.000 2.556 320 S HA 0.497 4.986 4.470 0.032 0.000 0.271 320 S C -2.174 172.476 174.600 0.083 0.000 1.135 320 S CA -1.263 57.042 58.200 0.174 0.000 0.858 320 S CB 1.417 64.892 63.200 0.460 0.000 1.114 320 S HN 0.353 nan 8.310 nan 0.000 0.468 321 P HA 0.018 nan 4.420 nan 0.000 0.234 321 P C 0.134 177.249 177.300 -0.308 0.000 1.167 321 P CA 0.909 63.851 63.100 -0.263 0.000 0.763 321 P CB -0.177 31.252 31.700 -0.452 0.000 0.835 322 Y N -0.398 120.017 120.300 0.190 0.000 2.467 322 Y HA 0.475 5.044 4.550 0.032 0.000 0.250 322 Y C 1.667 177.787 175.900 0.367 0.000 1.155 322 Y CA 0.434 58.646 58.100 0.187 0.000 1.249 322 Y CB 0.329 38.795 38.460 0.010 0.000 1.146 322 Y HN 0.051 nan 8.280 nan 0.000 0.524 323 G N 0.036 109.098 108.800 0.436 0.000 2.343 323 G HA2 -0.046 3.933 3.960 0.032 0.000 0.465 323 G HA3 -0.046 3.933 3.960 0.032 0.000 0.465 323 G C -1.389 173.594 174.900 0.138 0.000 1.282 323 G CA -1.226 44.056 45.100 0.303 0.000 0.996 323 G HN -0.037 nan 8.290 nan 0.000 0.521 324 Q N 0.500 120.269 119.800 -0.051 0.000 2.259 324 Q HA 0.572 4.931 4.340 0.032 0.000 0.249 324 Q C 0.270 175.987 176.000 -0.472 0.000 0.914 324 Q CA -0.552 55.108 55.803 -0.238 0.000 0.904 324 Q CB 1.457 30.085 28.738 -0.183 0.000 1.213 324 Q HN 0.823 nan 8.270 nan 0.000 0.428 325 H N 0.236 118.952 119.070 -0.590 0.000 2.947 325 H HA 0.654 5.229 4.556 0.032 0.000 0.290 325 H C -1.273 173.759 175.328 -0.493 0.000 1.430 325 H CA -0.923 54.706 56.048 -0.698 0.000 1.189 325 H CB 0.865 29.976 29.762 -1.086 0.000 1.875 325 H HN 0.490 nan 8.280 nan 0.000 0.568 326 L N -1.040 120.044 121.223 -0.232 0.000 2.183 326 L HA 0.457 4.816 4.340 0.032 0.000 0.253 326 L C -1.086 175.735 176.870 -0.082 0.000 1.048 326 L CA -0.971 53.761 54.840 -0.179 0.000 0.890 326 L CB 2.062 44.150 42.059 0.048 0.000 1.476 326 L HN 0.513 nan 8.230 nan 0.000 0.455 327 W N 0.713 122.164 121.300 0.252 0.000 2.689 327 W HA 0.630 5.309 4.660 0.032 0.000 0.340 327 W C -1.007 175.543 176.519 0.051 0.000 1.060 327 W CA -0.536 56.943 57.345 0.223 0.000 1.218 327 W CB 1.708 31.345 29.460 0.294 0.000 1.410 327 W HN 0.021 nan 8.180 nan 0.000 0.528 328 L N 3.297 124.719 121.223 0.333 0.000 2.342 328 L HA 0.401 4.760 4.340 0.032 0.000 0.276 328 L C -0.972 175.903 176.870 0.008 0.000 0.997 328 L CA -0.342 54.558 54.840 0.100 0.000 0.838 328 L CB 0.792 42.922 42.059 0.117 0.000 1.224 328 L HN 0.323 nan 8.230 nan 0.000 0.416 329 D N 4.740 124.995 120.400 -0.242 0.000 2.373 329 D HA 0.305 4.964 4.640 0.032 0.000 0.227 329 D C 0.676 176.902 176.300 -0.122 0.000 1.091 329 D CA -0.270 53.517 54.000 -0.355 0.000 0.840 329 D CB 0.793 41.051 40.800 -0.902 0.000 1.060 329 D HN 0.595 nan 8.370 nan 0.000 0.502 330 I N 0.944 121.520 120.570 0.011 0.000 4.154 330 I HA 0.134 4.323 4.170 0.032 0.000 0.334 330 I C 1.484 177.644 176.117 0.070 0.000 1.371 330 I CA -0.261 61.060 61.300 0.035 0.000 1.110 330 I CB 0.183 38.213 38.000 0.051 0.000 1.085 330 I HN 0.229 nan 8.210 nan 0.000 0.398 331 S N 3.335 119.099 115.700 0.107 0.000 2.383 331 S HA -0.223 4.266 4.470 0.032 0.000 0.229 331 S C 2.047 176.699 174.600 0.086 0.000 1.030 331 S CA 1.471 59.740 58.200 0.116 0.000 1.002 331 S CB -1.030 62.274 63.200 0.173 0.000 0.829 331 S HN 0.624 nan 8.310 nan 0.000 0.467 332 I N 0.656 121.266 120.570 0.067 0.000 2.623 332 I HA -0.031 4.159 4.170 0.032 0.000 0.261 332 I C 1.854 177.987 176.117 0.026 0.000 1.204 332 I CA 0.954 62.276 61.300 0.036 0.000 1.444 332 I CB -1.031 36.968 38.000 -0.003 0.000 1.094 332 I HN 0.267 nan 8.210 nan 0.000 0.451 333 L N 1.127 122.381 121.223 0.052 0.000 2.554 333 L HA 0.344 4.703 4.340 0.032 0.000 0.226 333 L C 1.096 178.020 176.870 0.091 0.000 1.137 333 L CA 0.376 55.255 54.840 0.065 0.000 0.863 333 L CB -1.068 41.116 42.059 0.208 0.000 0.985 333 L HN 0.630 nan 8.230 nan 0.000 0.451 334 G N 0.491 109.340 108.800 0.081 0.000 3.019 334 G HA2 -0.232 3.748 3.960 0.032 0.000 0.686 334 G HA3 -0.232 3.748 3.960 0.032 0.000 0.686 334 G C 0.331 175.284 174.900 0.088 0.000 1.056 334 G CA -0.090 45.055 45.100 0.075 0.000 0.774 334 G HN 0.218 nan 8.290 nan 0.000 0.583 335 R N 1.275 121.810 120.500 0.058 0.000 2.117 335 R HA -0.143 4.216 4.340 0.032 0.000 0.243 335 R C 2.577 178.901 176.300 0.040 0.000 1.143 335 R CA 2.189 58.313 56.100 0.041 0.000 0.968 335 R CB -0.258 30.057 30.300 0.025 0.000 0.863 335 R HN 0.694 nan 8.270 nan 0.000 0.444 336 K N -1.137 119.295 120.400 0.053 0.000 2.009 336 K HA -0.237 4.102 4.320 0.032 0.000 0.210 336 K C 2.150 178.793 176.600 0.073 0.000 1.049 336 K CA 1.900 58.219 56.287 0.054 0.000 0.929 336 K CB -0.485 32.049 32.500 0.058 0.000 0.714 336 K HN 0.316 nan 8.250 nan 0.000 0.440 337 H N 1.219 120.294 119.070 0.008 0.000 2.319 337 H HA -0.070 4.505 4.556 0.032 0.000 0.299 337 H C 1.809 177.139 175.328 0.004 0.000 1.092 337 H CA 1.819 57.871 56.048 0.007 0.000 1.302 337 H CB -0.234 29.531 29.762 0.005 0.000 1.373 337 H HN 0.114 nan 8.280 nan 0.000 0.497 338 I N 0.412 120.929 120.570 -0.090 0.000 2.163 338 I HA -0.231 3.958 4.170 0.032 0.000 0.243 338 I C 1.887 177.931 176.117 -0.121 0.000 1.085 338 I CA 1.852 63.070 61.300 -0.137 0.000 1.347 338 I CB -0.348 37.639 38.000 -0.022 0.000 1.044 338 I HN 0.408 nan 8.210 nan 0.000 0.408 339 E N -0.063 120.098 120.200 -0.065 0.000 2.511 339 E HA -0.101 4.268 4.350 0.032 0.000 0.196 339 E C 1.696 178.264 176.600 -0.053 0.000 1.066 339 E CA 1.317 57.687 56.400 -0.050 0.000 0.871 339 E CB 0.036 29.721 29.700 -0.026 0.000 0.863 339 E HN 0.645 nan 8.360 nan 0.000 0.520 340 T N -2.963 111.545 114.554 -0.077 0.000 2.964 340 T HA 0.131 4.500 4.350 0.032 0.000 0.249 340 T C 1.436 176.084 174.700 -0.087 0.000 1.000 340 T CA -0.223 61.844 62.100 -0.055 0.000 0.992 340 T CB 0.241 69.100 68.868 -0.014 0.000 1.087 340 T HN -0.071 nan 8.240 nan 0.000 0.489 341 N N 0.397 118.980 118.700 -0.195 0.000 2.257 341 N HA 0.267 5.026 4.740 0.032 0.000 0.200 341 N C -0.285 175.098 175.510 -0.212 0.000 1.163 341 N CA 0.265 53.186 53.050 -0.214 0.000 0.891 341 N CB 1.140 39.435 38.487 -0.321 0.000 1.067 341 N HN 0.257 nan 8.380 nan 0.000 0.497 342 L N 0.625 121.717 121.223 -0.219 0.000 3.291 342 L HA 0.333 4.692 4.340 0.032 0.000 0.307 342 L C 1.579 178.397 176.870 -0.087 0.000 1.303 342 L CA 0.007 54.762 54.840 -0.142 0.000 0.949 342 L CB 0.614 42.584 42.059 -0.148 0.000 1.375 342 L HN -0.092 nan 8.230 nan 0.000 0.596 343 R N 0.316 120.772 120.500 -0.073 0.000 2.159 343 R HA -0.212 4.147 4.340 0.032 0.000 0.237 343 R C 1.627 177.915 176.300 -0.020 0.000 1.131 343 R CA 2.055 58.129 56.100 -0.043 0.000 0.982 343 R CB 0.212 30.492 30.300 -0.034 0.000 0.868 343 R HN 0.479 nan 8.270 nan 0.000 0.453 344 D N -0.541 119.848 120.400 -0.019 0.000 2.097 344 D HA -0.152 4.508 4.640 0.032 0.000 0.197 344 D C 1.810 178.123 176.300 0.022 0.000 0.984 344 D CA 1.193 55.196 54.000 0.005 0.000 0.826 344 D CB -0.049 40.741 40.800 -0.016 0.000 0.973 344 D HN 0.082 nan 8.370 nan 0.000 0.460 345 V N 0.292 120.206 119.914 -0.000 0.000 2.490 345 V HA -0.225 3.914 4.120 0.032 0.000 0.250 345 V C 2.281 178.392 176.094 0.030 0.000 1.061 345 V CA 2.382 64.690 62.300 0.014 0.000 1.064 345 V CB -0.504 31.320 31.823 0.001 0.000 0.670 345 V HN 0.353 nan 8.190 nan 0.000 0.461 346 Q N -0.414 119.390 119.800 0.007 0.000 2.084 346 Q HA -0.259 4.100 4.340 0.032 0.000 0.202 346 Q C 2.127 178.115 176.000 -0.019 0.000 0.978 346 Q CA 2.320 58.120 55.803 -0.005 0.000 0.844 346 Q CB -0.174 28.547 28.738 -0.027 0.000 0.898 346 Q HN 0.792 nan 8.270 nan 0.000 0.426 347 E N 0.125 120.322 120.200 -0.005 0.000 2.106 347 E HA -0.169 4.200 4.350 0.032 0.000 0.192 347 E C 2.036 178.721 176.600 0.141 0.000 0.984 347 E CA 0.810 57.192 56.400 -0.031 0.000 0.806 347 E CB 0.053 29.836 29.700 0.137 0.000 0.750 347 E HN 0.405 nan 8.360 nan 0.000 0.458 348 I N 1.038 121.742 120.570 0.222 0.000 2.142 348 I HA -0.277 3.912 4.170 0.032 0.000 0.240 348 I C 2.470 178.787 176.117 0.332 0.000 1.078 348 I CA 1.036 62.547 61.300 0.353 0.000 1.343 348 I CB -1.392 36.703 38.000 0.158 0.000 1.046 348 I HN 0.247 nan 8.210 nan 0.000 0.405 349 C N 0.596 119.996 119.300 0.166 0.000 2.410 349 C HA -0.129 4.350 4.460 0.032 0.000 0.281 349 C C 2.629 177.677 174.990 0.096 0.000 1.318 349 C CA 0.579 59.678 59.018 0.136 0.000 1.776 349 C CB -1.124 26.675 27.740 0.098 0.000 1.942 349 C HN 0.525 nan 8.230 nan 0.000 0.508 350 E N -0.663 119.544 120.200 0.013 0.000 2.042 350 E HA -0.088 4.281 4.350 0.032 0.000 0.189 350 E C 1.819 178.354 176.600 -0.107 0.000 0.974 350 E CA 0.953 57.292 56.400 -0.102 0.000 0.806 350 E CB -0.258 29.284 29.700 -0.264 0.000 0.769 350 E HN 0.652 nan 8.360 nan 0.000 0.451 351 Y N -0.664 119.589 120.300 -0.079 0.000 2.333 351 Y HA -0.154 4.416 4.550 0.033 0.000 0.290 351 Y C 1.506 177.027 175.900 -0.633 0.000 1.144 351 Y CA 1.073 58.951 58.100 -0.371 0.000 1.228 351 Y CB -0.043 38.108 38.460 -0.514 0.000 0.985 351 Y HN 0.067 nan 8.280 nan 0.000 0.542 352 F N -2.982 117.048 119.950 0.134 0.000 2.495 352 F HA 0.328 4.873 4.527 0.031 0.000 0.272 352 F C 2.171 177.994 175.800 0.038 0.000 0.919 352 F CA 0.464 58.504 58.000 0.066 0.000 1.178 352 F CB -0.885 38.140 39.000 0.041 0.000 1.030 352 F HN -0.226 nan 8.300 nan 0.000 0.777 353 A N 0.242 123.206 122.820 0.240 0.000 2.119 353 A HA 0.365 4.704 4.320 0.032 0.000 0.216 353 A C 1.890 179.538 177.584 0.107 0.000 1.152 353 A CA 0.935 53.064 52.037 0.153 0.000 0.708 353 A CB -1.387 17.705 19.000 0.154 0.000 0.805 353 A HN 0.747 nan 8.150 nan 0.000 0.460 354 G N -0.137 108.708 108.800 0.075 0.000 2.295 354 G HA2 -0.213 3.766 3.960 0.032 0.000 0.287 354 G HA3 -0.213 3.766 3.960 0.032 0.000 0.287 354 G C 0.034 174.952 174.900 0.030 0.000 1.055 354 G CA 0.694 45.812 45.100 0.031 0.000 0.922 354 G HN 1.571 nan 8.290 nan 0.000 0.503 355 I N -3.682 116.909 120.570 0.035 0.000 2.802 355 I HA 0.701 4.890 4.170 0.032 0.000 0.298 355 I C -1.046 175.081 176.117 0.017 0.000 1.176 355 I CA -1.613 59.706 61.300 0.032 0.000 1.025 355 I CB 2.313 40.355 38.000 0.070 0.000 1.243 355 I HN -0.040 nan 8.210 nan 0.000 0.424 356 D N 6.939 127.341 120.400 0.004 0.000 2.380 356 D HA 0.356 5.016 4.640 0.032 0.000 0.230 356 D C -1.439 174.878 176.300 0.029 0.000 1.154 356 D CA -2.283 51.717 54.000 -0.001 0.000 0.859 356 D CB 1.411 42.201 40.800 -0.016 0.000 1.045 356 D HN 0.353 nan 8.370 nan 0.000 0.495 357 P HA -0.216 nan 4.420 nan 0.000 0.218 357 P C 0.859 178.207 177.300 0.081 0.000 1.146 357 P CA 0.825 63.972 63.100 0.079 0.000 0.813 357 P CB 0.135 31.874 31.700 0.065 0.000 0.778 358 A N -0.690 122.159 122.820 0.049 0.000 2.239 358 A HA -0.083 4.256 4.320 0.032 0.000 0.209 358 A C 1.848 179.461 177.584 0.050 0.000 1.171 358 A CA 1.022 53.088 52.037 0.049 0.000 0.768 358 A CB -0.639 18.377 19.000 0.026 0.000 0.790 358 A HN 0.260 nan 8.150 nan 0.000 0.478 359 E N -1.179 119.048 120.200 0.045 0.000 2.940 359 E HA 0.124 4.494 4.350 0.032 0.000 0.203 359 E C -0.073 176.518 176.600 -0.015 0.000 0.995 359 E CA -0.024 56.384 56.400 0.012 0.000 1.396 359 E CB 0.423 30.112 29.700 -0.019 0.000 1.310 359 E HN 0.324 nan 8.360 nan 0.000 0.613 360 K N 0.831 121.225 120.400 -0.009 0.000 2.123 360 K HA 0.280 4.620 4.320 0.032 0.000 0.248 360 K C -0.910 175.772 176.600 0.137 0.000 0.969 360 K CA -0.790 55.449 56.287 -0.081 0.000 0.882 360 K CB 1.260 33.706 32.500 -0.090 0.000 1.080 360 K HN -0.089 nan 8.250 nan 0.000 0.441 361 W N 0.739 121.974 121.300 -0.108 0.000 2.251 361 W HA 0.378 5.057 4.660 0.031 0.000 0.329 361 W C 0.223 176.862 176.519 0.202 0.000 1.234 361 W CA -1.248 56.091 57.345 -0.011 0.000 1.228 361 W CB 0.240 29.600 29.460 -0.165 0.000 1.135 361 W HN 0.528 nan 8.180 nan 0.000 0.576 362 A N 5.631 128.764 122.820 0.521 0.000 2.290 362 A HA 0.609 4.948 4.320 0.032 0.000 0.310 362 A C -2.184 175.726 177.584 0.543 0.000 1.202 362 A CA -1.574 50.732 52.037 0.448 0.000 0.837 362 A CB 0.194 19.350 19.000 0.261 0.000 1.139 362 A HN 0.296 nan 8.150 nan 0.000 0.509 363 P HA 0.339 nan 4.420 nan 0.000 0.276 363 P C -0.431 176.906 177.300 0.061 0.000 1.235 363 P CA 0.134 63.239 63.100 0.008 0.000 0.772 363 P CB 1.105 32.557 31.700 -0.414 0.000 0.871 364 V N 1.706 121.655 119.914 0.059 0.000 3.130 364 V HA 0.858 4.997 4.120 0.032 0.000 0.310 364 V C -1.191 174.929 176.094 0.043 0.000 1.158 364 V CA -1.218 61.142 62.300 0.101 0.000 1.029 364 V CB 2.144 34.037 31.823 0.117 0.000 1.057 364 V HN 0.467 nan 8.190 nan 0.000 0.436 365 L N 1.949 123.226 121.223 0.090 0.000 2.592 365 L HA 0.769 5.128 4.340 0.032 0.000 0.258 365 L C -3.058 173.882 176.870 0.116 0.000 0.926 365 L CA -1.122 53.749 54.840 0.051 0.000 0.885 365 L CB 2.622 44.684 42.059 0.004 0.000 1.380 365 L HN 0.583 nan 8.230 nan 0.000 0.415 366 P HA 0.378 nan 4.420 nan 0.000 0.268 366 P C -1.043 176.398 177.300 0.235 0.000 1.204 366 P CA 0.303 63.483 63.100 0.134 0.000 0.768 366 P CB 0.534 32.259 31.700 0.042 0.000 0.842 367 M N 0.969 120.731 119.600 0.270 0.000 2.575 367 M HA 0.268 4.767 4.480 0.032 0.000 0.284 367 M C -0.165 176.096 176.300 -0.066 0.000 1.253 367 M CA -1.151 54.272 55.300 0.206 0.000 0.861 367 M CB 2.005 34.658 32.600 0.090 0.000 1.733 367 M HN 0.237 nan 8.290 nan 0.000 0.462 368 Q N 1.455 120.907 119.800 -0.580 0.000 2.315 368 Q HA -0.080 4.280 4.340 0.032 0.000 0.289 368 Q C -0.801 174.940 176.000 -0.431 0.000 1.044 368 Q CA 1.471 56.592 55.803 -1.136 0.000 0.920 368 Q CB 0.530 28.537 28.738 -1.220 0.000 1.214 368 Q HN 0.846 nan 8.270 nan 0.000 0.392 369 H N 3.103 121.893 119.070 -0.466 0.000 2.312 369 H HA 0.192 4.767 4.556 0.032 0.000 0.215 369 H C -1.284 173.978 175.328 -0.110 0.000 0.870 369 H CA 0.217 56.152 56.048 -0.189 0.000 0.982 369 H CB 0.513 30.258 29.762 -0.029 0.000 1.330 369 H HN 0.576 nan 8.280 nan 0.000 0.399 370 Y N 0.586 120.661 120.300 -0.376 0.000 2.512 370 Y HA 0.597 5.167 4.550 0.032 0.000 0.348 370 Y C -1.085 174.575 175.900 -0.400 0.000 0.990 370 Y CA -1.121 56.729 58.100 -0.417 0.000 1.033 370 Y CB 2.254 40.510 38.460 -0.341 0.000 1.259 370 Y HN 0.018 nan 8.280 nan 0.000 0.461 371 S N 6.325 121.270 115.700 -1.259 0.000 2.488 371 S HA 0.189 4.678 4.470 0.032 0.000 0.310 371 S C 0.588 174.684 174.600 -0.840 0.000 1.093 371 S CA -0.616 56.971 58.200 -1.021 0.000 1.129 371 S CB 0.636 63.061 63.200 -1.292 0.000 0.989 371 S HN 0.814 nan 8.310 nan 0.000 0.479 372 M N 2.320 121.706 119.600 -0.357 0.000 2.175 372 M HA 0.069 4.568 4.480 0.032 0.000 0.264 372 M C 1.615 177.888 176.300 -0.045 0.000 1.063 372 M CA 0.766 56.025 55.300 -0.068 0.000 1.119 372 M CB -0.558 32.043 32.600 0.002 0.000 1.377 372 M HN 0.690 nan 8.290 nan 0.000 0.415 373 G N -0.814 107.970 108.800 -0.027 0.000 2.667 373 G HA2 0.471 4.450 3.960 0.032 0.000 0.250 373 G HA3 0.471 4.450 3.960 0.032 0.000 0.250 373 G C 0.156 175.136 174.900 0.134 0.000 1.212 373 G CA 0.009 45.150 45.100 0.068 0.000 0.874 373 G HN 0.590 nan 8.290 nan 0.000 0.561 374 G N -1.284 107.566 108.800 0.084 0.000 2.333 374 G HA2 0.314 4.293 3.960 0.032 0.000 0.288 374 G HA3 0.314 4.293 3.960 0.032 0.000 0.288 374 G C -0.846 174.056 174.900 0.003 0.000 1.286 374 G CA -0.952 44.185 45.100 0.063 0.000 0.865 374 G HN 0.735 nan 8.290 nan 0.000 0.506 375 I N 1.158 121.720 120.570 -0.013 0.000 2.587 375 I HA 0.219 4.408 4.170 0.032 0.000 0.284 375 I C 0.979 177.082 176.117 -0.022 0.000 1.134 375 I CA -0.290 60.988 61.300 -0.037 0.000 1.410 375 I CB 0.782 38.748 38.000 -0.057 0.000 1.392 375 I HN 0.392 nan 8.210 nan 0.000 0.545 376 R N 5.678 126.162 120.500 -0.027 0.000 2.442 376 R HA 0.281 4.641 4.340 0.032 0.000 0.291 376 R C -0.277 176.008 176.300 -0.024 0.000 1.069 376 R CA 0.023 56.117 56.100 -0.009 0.000 1.022 376 R CB 0.473 30.764 30.300 -0.016 0.000 0.976 376 R HN 0.807 nan 8.270 nan 0.000 0.443 377 T N 0.064 114.628 114.554 0.016 0.000 2.887 377 T HA 0.512 4.881 4.350 0.032 0.000 0.292 377 T C -0.507 174.222 174.700 0.049 0.000 1.087 377 T CA -0.909 61.185 62.100 -0.010 0.000 1.009 377 T CB 1.385 70.254 68.868 0.001 0.000 1.203 377 T HN 0.541 nan 8.240 nan 0.000 0.518 378 D N -0.110 120.289 120.400 -0.003 0.000 2.478 378 D HA 0.135 4.794 4.640 0.032 0.000 0.274 378 D C 1.363 177.748 176.300 0.142 0.000 1.234 378 D CA -0.757 53.272 54.000 0.049 0.000 1.069 378 D CB -0.208 40.571 40.800 -0.035 0.000 1.113 378 D HN 0.718 nan 8.370 nan 0.000 0.571 379 Y N -1.360 118.989 120.300 0.081 0.000 2.483 379 Y HA 0.098 4.667 4.550 0.032 0.000 0.291 379 Y C 1.822 177.914 175.900 0.320 0.000 1.143 379 Y CA 0.760 58.948 58.100 0.146 0.000 1.289 379 Y CB -0.417 38.064 38.460 0.035 0.000 0.983 379 Y HN 0.125 nan 8.280 nan 0.000 0.556 380 R N 0.401 120.516 120.500 -0.640 0.000 2.275 380 R HA 0.228 4.587 4.340 0.032 0.000 0.199 380 R C 1.576 177.904 176.300 0.048 0.000 0.989 380 R CA 0.699 56.429 56.100 -0.617 0.000 1.016 380 R CB -0.027 29.681 30.300 -0.986 0.000 0.918 380 R HN 0.631 nan 8.270 nan 0.000 0.473 381 G N 1.236 110.065 108.800 0.048 0.000 2.159 381 G HA2 -0.297 3.683 3.960 0.032 0.000 0.227 381 G HA3 -0.297 3.683 3.960 0.032 0.000 0.227 381 G C -0.177 174.617 174.900 -0.177 0.000 0.986 381 G CA -0.048 45.061 45.100 0.016 0.000 0.651 381 G HN 0.403 nan 8.290 nan 0.000 0.523 382 E N 0.646 120.546 120.200 -0.499 0.000 2.249 382 E HA 0.702 5.071 4.350 0.032 0.000 0.280 382 E C 0.857 177.169 176.600 -0.480 0.000 1.016 382 E CA 0.007 55.817 56.400 -0.983 0.000 0.830 382 E CB 0.924 29.897 29.700 -1.213 0.000 1.081 382 E HN 0.638 nan 8.360 nan 0.000 0.395 383 A N 4.020 126.587 122.820 -0.421 0.000 2.240 383 A HA 0.202 4.541 4.320 0.032 0.000 0.292 383 A C 0.893 178.350 177.584 -0.212 0.000 1.121 383 A CA -0.240 51.652 52.037 -0.241 0.000 0.851 383 A CB 0.545 19.427 19.000 -0.196 0.000 1.167 383 A HN 0.868 nan 8.150 nan 0.000 0.503 384 K N -1.351 118.961 120.400 -0.146 0.000 2.209 384 K HA -0.059 4.280 4.320 0.032 0.000 0.204 384 K C 0.142 176.667 176.600 -0.125 0.000 1.048 384 K CA 0.546 56.764 56.287 -0.116 0.000 0.940 384 K CB -0.288 32.161 32.500 -0.085 0.000 0.729 384 K HN 0.469 nan 8.250 nan 0.000 0.451 385 L N 2.461 123.594 121.223 -0.150 0.000 2.325 385 L HA 0.116 4.475 4.340 0.032 0.000 0.284 385 L C -0.635 176.134 176.870 -0.168 0.000 1.089 385 L CA -0.057 54.691 54.840 -0.153 0.000 0.836 385 L CB 0.492 42.443 42.059 -0.180 0.000 1.184 385 L HN -0.234 nan 8.230 nan 0.000 0.444 386 K N 3.849 124.170 120.400 -0.131 0.000 2.484 386 K HA 0.423 4.763 4.320 0.032 0.000 0.280 386 K C 1.082 177.623 176.600 -0.099 0.000 1.013 386 K CA 1.177 57.395 56.287 -0.115 0.000 1.029 386 K CB 0.255 32.739 32.500 -0.027 0.000 0.902 386 K HN 0.835 nan 8.250 nan 0.000 0.481 387 G N 1.965 110.671 108.800 -0.156 0.000 2.195 387 G HA2 -0.264 3.715 3.960 0.032 0.000 0.246 387 G HA3 -0.264 3.715 3.960 0.032 0.000 0.246 387 G C -0.475 174.462 174.900 0.061 0.000 0.984 387 G CA 0.165 45.219 45.100 -0.076 0.000 0.633 387 G HN 0.498 nan 8.290 nan 0.000 0.525 388 L N 1.245 122.411 121.223 -0.095 0.000 2.272 388 L HA 0.874 5.233 4.340 0.032 0.000 0.289 388 L C -0.560 176.207 176.870 -0.171 0.000 1.032 388 L CA -1.273 53.538 54.840 -0.050 0.000 0.810 388 L CB 0.427 42.415 42.059 -0.119 0.000 1.205 388 L HN 0.001 nan 8.230 nan 0.000 0.422 389 F N 2.603 122.429 119.950 -0.206 0.000 2.575 389 F HA 0.786 5.331 4.527 0.031 0.000 0.330 389 F C 0.391 176.029 175.800 -0.271 0.000 1.056 389 F CA -0.535 57.316 58.000 -0.248 0.000 0.964 389 F CB 2.203 41.002 39.000 -0.336 0.000 1.258 389 F HN 0.462 nan 8.300 nan 0.000 0.484 390 S N 0.382 116.043 115.700 -0.065 0.000 2.536 390 S HA 0.898 5.387 4.470 0.032 0.000 0.271 390 S C -1.596 172.899 174.600 -0.174 0.000 1.134 390 S CA -0.295 57.830 58.200 -0.124 0.000 0.897 390 S CB 1.351 64.489 63.200 -0.103 0.000 1.094 390 S HN 1.058 nan 8.310 nan 0.000 0.473 391 A N 2.000 124.709 122.820 -0.186 0.000 2.594 391 A HA 0.963 5.302 4.320 0.032 0.000 0.295 391 A C 0.358 177.855 177.584 -0.144 0.000 1.071 391 A CA 0.072 51.963 52.037 -0.243 0.000 0.685 391 A CB 0.697 19.534 19.000 -0.272 0.000 1.285 391 A HN 2.427 nan 8.150 nan 0.000 0.405 392 G N 0.192 108.922 108.800 -0.117 0.000 2.615 392 G HA2 -0.113 3.866 3.960 0.032 0.000 0.218 392 G HA3 -0.113 3.866 3.960 0.032 0.000 0.218 392 G C 0.650 175.575 174.900 0.043 0.000 1.339 392 G CA 0.696 45.790 45.100 -0.009 0.000 0.884 392 G HN 1.311 nan 8.290 nan 0.000 0.559 393 E N -0.065 120.166 120.200 0.051 0.000 2.204 393 E HA 0.014 4.383 4.350 0.032 0.000 0.195 393 E C 2.720 179.266 176.600 -0.089 0.000 0.990 393 E CA 1.776 58.157 56.400 -0.032 0.000 0.821 393 E CB -0.380 29.242 29.700 -0.131 0.000 0.750 393 E HN 1.012 nan 8.360 nan 0.000 0.477 394 A N 0.551 123.341 122.820 -0.051 0.000 2.121 394 A HA 0.170 4.509 4.320 0.032 0.000 0.218 394 A C 1.143 178.718 177.584 -0.015 0.000 1.154 394 A CA 0.967 52.985 52.037 -0.032 0.000 0.679 394 A CB -0.218 18.758 19.000 -0.040 0.000 0.795 394 A HN 0.325 nan 8.150 nan 0.000 0.458 395 A N -1.976 120.838 122.820 -0.009 0.000 2.261 395 A HA 0.524 4.863 4.320 0.032 0.000 0.323 395 A C -0.059 177.566 177.584 0.069 0.000 1.107 395 A CA -0.004 52.039 52.037 0.010 0.000 0.883 395 A CB 0.701 19.685 19.000 -0.028 0.000 1.251 395 A HN 0.739 nan 8.150 nan 0.000 0.502 396 C N 0.607 119.958 119.300 0.085 0.000 3.335 396 C HA 0.383 4.862 4.460 0.032 0.000 0.217 396 C C 0.546 175.642 174.990 0.177 0.000 1.330 396 C CA -0.832 58.253 59.018 0.111 0.000 1.470 396 C CB -1.610 26.163 27.740 0.054 0.000 1.806 396 C HN 0.902 nan 8.230 nan 0.000 0.468 397 W N 2.429 123.720 121.300 -0.014 0.000 2.436 397 W HA 0.161 4.840 4.660 0.033 0.000 0.284 397 W C 0.879 177.386 176.519 -0.019 0.000 1.225 397 W CA 1.718 59.055 57.345 -0.013 0.000 1.271 397 W CB -0.225 29.224 29.460 -0.018 0.000 1.114 397 W HN 0.702 nan 8.180 nan 0.000 0.559 398 D N -0.537 119.956 120.400 0.156 0.000 3.241 398 D HA -0.229 4.430 4.640 0.032 0.000 0.248 398 D C 0.708 176.916 176.300 -0.153 0.000 1.093 398 D CA 1.265 55.266 54.000 0.002 0.000 0.940 398 D CB -1.293 39.521 40.800 0.024 0.000 0.980 398 D HN 0.439 nan 8.370 nan 0.000 0.421 399 M N -1.581 117.837 119.600 -0.304 0.000 2.337 399 M HA 0.235 4.734 4.480 0.032 0.000 0.256 399 M C 0.965 177.017 176.300 -0.412 0.000 1.075 399 M CA 0.122 55.158 55.300 -0.439 0.000 1.024 399 M CB 0.467 32.695 32.600 -0.620 0.000 1.429 399 M HN 0.059 nan 8.290 nan 0.000 0.497 400 H N 0.960 119.984 119.070 -0.077 0.000 2.639 400 H HA 0.427 5.002 4.556 0.032 0.000 0.267 400 H C 1.618 176.928 175.328 -0.029 0.000 0.958 400 H CA 0.711 56.722 56.048 -0.062 0.000 1.221 400 H CB -0.003 29.762 29.762 0.005 0.000 1.446 400 H HN 0.519 nan 8.280 nan 0.000 0.512 401 G N 1.537 110.387 108.800 0.083 0.000 2.622 401 G HA2 -0.359 3.621 3.960 0.032 0.000 0.307 401 G HA3 -0.359 3.621 3.960 0.032 0.000 0.307 401 G C 0.368 175.284 174.900 0.027 0.000 1.226 401 G CA 0.724 45.886 45.100 0.104 0.000 0.997 401 G HN 0.344 nan 8.290 nan 0.000 0.551 402 F N 2.661 122.678 119.950 0.111 0.000 2.645 402 F HA 0.435 4.982 4.527 0.032 0.000 0.300 402 F C 1.131 177.004 175.800 0.122 0.000 1.115 402 F CA 0.419 58.497 58.000 0.129 0.000 1.355 402 F CB 0.262 39.349 39.000 0.145 0.000 1.026 402 F HN 0.354 nan 8.300 nan 0.000 0.536 403 N N 0.501 119.316 118.700 0.192 0.000 3.127 403 N HA 0.037 4.796 4.740 0.032 0.000 0.239 403 N C -1.028 174.502 175.510 0.032 0.000 1.200 403 N CA -0.598 52.520 53.050 0.112 0.000 0.924 403 N CB 1.101 39.675 38.487 0.145 0.000 1.583 403 N HN -0.101 nan 8.380 nan 0.000 0.645 404 R N 4.296 124.767 120.500 -0.048 0.000 2.438 404 R HA 0.309 4.668 4.340 0.032 0.000 0.287 404 R C -0.865 175.323 176.300 -0.188 0.000 1.077 404 R CA -0.006 55.980 56.100 -0.190 0.000 1.034 404 R CB 0.573 30.476 30.300 -0.661 0.000 0.993 404 R HN 0.525 nan 8.270 nan 0.000 0.459 405 L N 2.987 124.138 121.223 -0.120 0.000 2.380 405 L HA 0.205 4.564 4.340 0.032 0.000 0.273 405 L C 0.924 177.709 176.870 -0.142 0.000 1.138 405 L CA -0.176 54.595 54.840 -0.114 0.000 0.832 405 L CB 1.024 43.077 42.059 -0.009 0.000 1.124 405 L HN 0.847 nan 8.230 nan 0.000 0.454 406 G N 1.566 110.240 108.800 -0.209 0.000 2.313 406 G HA2 0.352 4.331 3.960 0.032 0.000 0.250 406 G HA3 0.352 4.331 3.960 0.032 0.000 0.250 406 G C 0.892 175.830 174.900 0.064 0.000 1.281 406 G CA 0.491 45.463 45.100 -0.213 0.000 0.917 406 G HN 1.088 nan 8.290 nan 0.000 0.501 407 G N 1.891 110.865 108.800 0.291 0.000 2.194 407 G HA2 -0.288 3.691 3.960 0.032 0.000 0.236 407 G HA3 -0.288 3.691 3.960 0.032 0.000 0.236 407 G C 1.027 176.064 174.900 0.229 0.000 0.987 407 G CA 0.512 45.816 45.100 0.339 0.000 0.635 407 G HN 0.692 nan 8.290 nan 0.000 0.520 408 N N 0.278 119.062 118.700 0.140 0.000 2.424 408 N HA 0.031 4.790 4.740 0.032 0.000 0.178 408 N C 2.386 177.933 175.510 0.062 0.000 1.060 408 N CA 0.977 54.123 53.050 0.160 0.000 0.901 408 N CB 0.037 38.572 38.487 0.080 0.000 0.979 408 N HN 0.560 nan 8.380 nan 0.000 0.451 409 S N 0.455 116.102 115.700 -0.088 0.000 2.377 409 S HA -0.080 4.410 4.470 0.032 0.000 0.223 409 S C 2.276 176.917 174.600 0.068 0.000 1.030 409 S CA 0.923 59.050 58.200 -0.122 0.000 0.970 409 S CB -0.772 62.072 63.200 -0.594 0.000 0.830 409 S HN 0.195 nan 8.310 nan 0.000 0.473 410 V N -0.122 119.845 119.914 0.088 0.000 2.667 410 V HA -0.009 4.130 4.120 0.032 0.000 0.252 410 V C 2.465 178.670 176.094 0.185 0.000 1.065 410 V CA 1.743 64.119 62.300 0.127 0.000 1.083 410 V CB -1.236 30.657 31.823 0.118 0.000 0.692 410 V HN 0.491 nan 8.190 nan 0.000 0.468 411 S N 0.332 116.177 115.700 0.242 0.000 2.355 411 S HA -0.254 4.235 4.470 0.032 0.000 0.222 411 S C 2.109 176.965 174.600 0.428 0.000 1.031 411 S CA 1.859 60.280 58.200 0.368 0.000 0.993 411 S CB -0.396 63.134 63.200 0.550 0.000 0.859 411 S HN 0.847 nan 8.310 nan 0.000 0.453 412 E N 0.556 120.935 120.200 0.298 0.000 2.077 412 E HA -0.133 4.236 4.350 0.032 0.000 0.193 412 E C 2.113 178.818 176.600 0.175 0.000 0.989 412 E CA 1.066 57.600 56.400 0.225 0.000 0.800 412 E CB -0.435 29.330 29.700 0.108 0.000 0.746 412 E HN 0.550 nan 8.360 nan 0.000 0.452 413 A N 0.719 123.625 122.820 0.144 0.000 1.873 413 A HA -0.199 4.140 4.320 0.032 0.000 0.218 413 A C 2.431 180.058 177.584 0.071 0.000 1.193 413 A CA 1.989 54.077 52.037 0.086 0.000 0.629 413 A CB -0.863 18.194 19.000 0.094 0.000 0.826 413 A HN 0.251 nan 8.150 nan 0.000 0.447 414 V N -0.760 119.223 119.914 0.114 0.000 2.379 414 V HA -0.175 3.964 4.120 0.032 0.000 0.245 414 V C 2.546 178.682 176.094 0.070 0.000 1.044 414 V CA 1.721 64.080 62.300 0.098 0.000 1.036 414 V CB -0.689 31.206 31.823 0.120 0.000 0.664 414 V HN 0.359 nan 8.190 nan 0.000 0.453 415 V N 0.480 120.472 119.914 0.131 0.000 2.295 415 V HA -0.242 3.897 4.120 0.032 0.000 0.246 415 V C 2.736 178.874 176.094 0.073 0.000 1.049 415 V CA 2.094 64.472 62.300 0.131 0.000 1.024 415 V CB -1.062 30.975 31.823 0.357 0.000 0.648 415 V HN 0.548 nan 8.190 nan 0.000 0.447 416 A N 0.419 123.226 122.820 -0.022 0.000 1.933 416 A HA -0.083 4.256 4.320 0.032 0.000 0.218 416 A C 2.418 179.884 177.584 -0.197 0.000 1.175 416 A CA 1.848 53.654 52.037 -0.384 0.000 0.628 416 A CB -1.216 17.391 19.000 -0.655 0.000 0.814 416 A HN 0.537 nan 8.150 nan 0.000 0.444 417 G N -0.445 108.304 108.800 -0.086 0.000 2.440 417 G HA2 -0.259 3.720 3.960 0.032 0.000 0.218 417 G HA3 -0.259 3.720 3.960 0.032 0.000 0.218 417 G C 1.625 176.537 174.900 0.020 0.000 1.154 417 G CA 1.369 46.451 45.100 -0.029 0.000 0.767 417 G HN 0.498 nan 8.290 nan 0.000 0.552 418 M N -0.246 119.361 119.600 0.010 0.000 2.098 418 M HA 0.138 4.637 4.480 0.032 0.000 0.262 418 M C 2.575 178.943 176.300 0.113 0.000 1.072 418 M CA 1.192 56.511 55.300 0.030 0.000 1.133 418 M CB -0.317 32.148 32.600 -0.225 0.000 1.344 418 M HN 0.152 nan 8.290 nan 0.000 0.414 419 I N -0.512 120.094 120.570 0.060 0.000 2.133 419 I HA -0.219 3.970 4.170 0.032 0.000 0.238 419 I C 2.314 178.548 176.117 0.196 0.000 1.074 419 I CA 1.045 62.458 61.300 0.188 0.000 1.342 419 I CB -0.436 37.779 38.000 0.359 0.000 1.053 419 I HN 0.056 nan 8.210 nan 0.000 0.404 420 V N 1.297 121.288 119.914 0.128 0.000 2.490 420 V HA -0.198 3.941 4.120 0.032 0.000 0.250 420 V C 2.578 178.753 176.094 0.135 0.000 1.061 420 V CA 1.998 64.395 62.300 0.162 0.000 1.064 420 V CB -1.446 30.327 31.823 -0.083 0.000 0.670 420 V HN 0.602 nan 8.190 nan 0.000 0.461 421 G N -0.378 108.475 108.800 0.088 0.000 2.440 421 G HA2 -0.233 3.746 3.960 0.032 0.000 0.218 421 G HA3 -0.233 3.746 3.960 0.032 0.000 0.218 421 G C 1.508 176.479 174.900 0.118 0.000 1.154 421 G CA 0.707 45.884 45.100 0.127 0.000 0.767 421 G HN 0.466 nan 8.290 nan 0.000 0.552 422 E N 0.252 120.493 120.200 0.069 0.000 2.028 422 E HA -0.091 4.278 4.350 0.032 0.000 0.191 422 E C 2.286 178.858 176.600 -0.048 0.000 0.988 422 E CA 0.829 57.205 56.400 -0.041 0.000 0.799 422 E CB -0.458 29.152 29.700 -0.150 0.000 0.755 422 E HN 0.560 nan 8.360 nan 0.000 0.447 423 Y N -0.204 120.171 120.300 0.125 0.000 2.224 423 Y HA -0.171 4.398 4.550 0.032 0.000 0.289 423 Y C 2.172 178.077 175.900 0.007 0.000 1.146 423 Y CA 0.786 58.963 58.100 0.128 0.000 1.182 423 Y CB -0.633 37.958 38.460 0.217 0.000 0.983 423 Y HN 0.061 nan 8.280 nan 0.000 0.524 424 F N 0.369 120.177 119.950 -0.236 0.000 2.146 424 F HA -0.117 4.428 4.527 0.031 0.000 0.298 424 F C 2.283 177.917 175.800 -0.277 0.000 1.096 424 F CA 0.976 58.548 58.000 -0.712 0.000 1.275 424 F CB -0.807 37.799 39.000 -0.655 0.000 1.008 424 F HN -0.032 nan 8.300 nan 0.000 0.480 425 A N 0.008 122.706 122.820 -0.203 0.000 1.902 425 A HA -0.246 4.093 4.320 0.032 0.000 0.217 425 A C 2.283 179.773 177.584 -0.157 0.000 1.181 425 A CA 1.789 53.686 52.037 -0.232 0.000 0.623 425 A CB -1.096 17.848 19.000 -0.094 0.000 0.818 425 A HN 0.570 nan 8.150 nan 0.000 0.443 426 E N -0.969 119.203 120.200 -0.045 0.000 2.077 426 E HA -0.313 4.056 4.350 0.032 0.000 0.193 426 E C 1.871 178.483 176.600 0.022 0.000 0.989 426 E CA 1.603 58.013 56.400 0.016 0.000 0.800 426 E CB -0.309 29.456 29.700 0.109 0.000 0.746 426 E HN 0.845 nan 8.360 nan 0.000 0.452 427 H N -0.293 118.759 119.070 -0.031 0.000 2.321 427 H HA -0.123 4.452 4.556 0.032 0.000 0.300 427 H C 2.086 177.371 175.328 -0.070 0.000 1.087 427 H CA 2.410 58.470 56.048 0.019 0.000 1.319 427 H CB -0.515 29.325 29.762 0.129 0.000 1.379 427 H HN 0.249 nan 8.280 nan 0.000 0.501 428 C N 0.626 119.784 119.300 -0.238 0.000 2.422 428 C HA 0.025 4.504 4.460 0.032 0.000 0.279 428 C C 3.088 177.955 174.990 -0.206 0.000 1.305 428 C CA 0.955 59.805 59.018 -0.280 0.000 1.757 428 C CB -1.315 26.178 27.740 -0.410 0.000 1.962 428 C HN 0.810 nan 8.230 nan 0.000 0.499 429 A N 0.803 123.525 122.820 -0.164 0.000 1.930 429 A HA -0.111 4.228 4.320 0.032 0.000 0.215 429 A C 1.803 179.335 177.584 -0.086 0.000 1.176 429 A CA 1.538 53.514 52.037 -0.101 0.000 0.632 429 A CB -0.567 18.387 19.000 -0.075 0.000 0.819 429 A HN 0.786 nan 8.150 nan 0.000 0.445 430 N N -1.551 117.089 118.700 -0.100 0.000 2.405 430 N HA 0.021 4.780 4.740 0.032 0.000 0.175 430 N C 0.582 176.034 175.510 -0.097 0.000 1.051 430 N CA 0.395 53.402 53.050 -0.072 0.000 0.899 430 N CB 0.204 38.673 38.487 -0.030 0.000 1.000 430 N HN 0.314 nan 8.380 nan 0.000 0.451 431 T N 0.627 115.059 114.554 -0.203 0.000 2.868 431 T HA 0.132 4.501 4.350 0.032 0.000 0.292 431 T C -0.756 173.893 174.700 -0.085 0.000 1.028 431 T CA -0.103 61.884 62.100 -0.188 0.000 1.059 431 T CB 0.760 69.361 68.868 -0.444 0.000 0.991 431 T HN -0.100 nan 8.240 nan 0.000 0.531 432 Q N 2.356 122.145 119.800 -0.018 0.000 2.321 432 Q HA 0.541 4.900 4.340 0.032 0.000 0.270 432 Q C -1.103 174.930 176.000 0.055 0.000 1.032 432 Q CA -0.531 55.279 55.803 0.013 0.000 0.784 432 Q CB 2.116 30.859 28.738 0.008 0.000 1.264 432 Q HN 0.494 nan 8.270 nan 0.000 0.448 433 V N 1.664 121.616 119.914 0.063 0.000 2.769 433 V HA 0.353 4.492 4.120 0.032 0.000 0.312 433 V C -0.413 175.652 176.094 -0.049 0.000 1.058 433 V CA -0.678 61.664 62.300 0.070 0.000 0.952 433 V CB 2.163 34.067 31.823 0.135 0.000 1.019 433 V HN 0.649 nan 8.190 nan 0.000 0.445 434 D N 3.862 124.171 120.400 -0.151 0.000 2.472 434 D HA 0.298 4.957 4.640 0.032 0.000 0.234 434 D C -0.677 175.399 176.300 -0.374 0.000 1.088 434 D CA -0.258 53.633 54.000 -0.182 0.000 0.882 434 D CB 0.903 41.648 40.800 -0.092 0.000 1.037 434 D HN 0.368 nan 8.370 nan 0.000 0.520 435 L N 3.825 124.882 121.223 -0.277 0.000 2.312 435 L HA 0.260 4.619 4.340 0.032 0.000 0.287 435 L C 0.690 177.468 176.870 -0.153 0.000 1.091 435 L CA -0.307 54.370 54.840 -0.272 0.000 0.846 435 L CB 0.556 42.532 42.059 -0.138 0.000 1.219 435 L HN 0.145 nan 8.230 nan 0.000 0.439 436 E N 1.331 121.447 120.200 -0.140 0.000 2.194 436 E HA 0.071 4.440 4.350 0.032 0.000 0.284 436 E C 1.032 177.622 176.600 -0.015 0.000 1.035 436 E CA -0.169 56.198 56.400 -0.055 0.000 0.836 436 E CB 1.336 31.021 29.700 -0.025 0.000 1.070 436 E HN 0.616 nan 8.360 nan 0.000 0.401 437 T N 0.672 115.220 114.554 -0.009 0.000 2.881 437 T HA -0.240 4.129 4.350 0.032 0.000 0.270 437 T C 1.699 176.415 174.700 0.027 0.000 1.068 437 T CA 1.014 63.120 62.100 0.009 0.000 1.131 437 T CB 0.036 68.904 68.868 0.000 0.000 0.871 437 T HN 0.358 nan 8.240 nan 0.000 0.479 438 K N 0.976 121.391 120.400 0.024 0.000 2.057 438 K HA -0.138 4.201 4.320 0.032 0.000 0.207 438 K C 2.283 178.918 176.600 0.058 0.000 1.049 438 K CA 1.759 58.064 56.287 0.030 0.000 0.931 438 K CB -0.492 32.021 32.500 0.021 0.000 0.714 438 K HN 0.379 nan 8.250 nan 0.000 0.440 439 T N 1.919 116.526 114.554 0.088 0.000 2.770 439 T HA -0.056 4.313 4.350 0.032 0.000 0.263 439 T C 1.821 176.681 174.700 0.267 0.000 1.039 439 T CA 1.231 63.440 62.100 0.182 0.000 1.142 439 T CB -0.122 68.865 68.868 0.198 0.000 0.868 439 T HN 0.150 nan 8.240 nan 0.000 0.435 440 L N 0.782 122.105 121.223 0.167 0.000 2.012 440 L HA -0.135 4.224 4.340 0.032 0.000 0.210 440 L C 2.720 179.685 176.870 0.159 0.000 1.073 440 L CA 1.594 56.529 54.840 0.159 0.000 0.748 440 L CB -0.682 41.425 42.059 0.080 0.000 0.891 440 L HN 0.333 nan 8.230 nan 0.000 0.431 441 E N 0.147 120.407 120.200 0.100 0.000 2.110 441 E HA -0.261 4.108 4.350 0.032 0.000 0.193 441 E C 2.197 178.833 176.600 0.059 0.000 0.988 441 E CA 1.156 57.596 56.400 0.067 0.000 0.804 441 E CB -0.018 29.704 29.700 0.037 0.000 0.745 441 E HN 0.335 nan 8.360 nan 0.000 0.458 442 K N 0.367 120.797 120.400 0.049 0.000 2.026 442 K HA -0.172 4.167 4.320 0.032 0.000 0.208 442 K C 1.868 178.410 176.600 -0.098 0.000 1.048 442 K CA 1.355 57.610 56.287 -0.054 0.000 0.929 442 K CB -0.138 32.284 32.500 -0.131 0.000 0.713 442 K HN 0.020 nan 8.250 nan 0.000 0.439 443 F N 0.582 120.530 119.950 -0.003 0.000 2.146 443 F HA -0.180 4.365 4.527 0.031 0.000 0.298 443 F C 2.304 178.112 175.800 0.013 0.000 1.096 443 F CA 0.919 58.920 58.000 0.002 0.000 1.275 443 F CB -0.383 38.624 39.000 0.011 0.000 1.008 443 F HN -0.159 nan 8.300 nan 0.000 0.480 444 V N 0.122 120.155 119.914 0.199 0.000 2.295 444 V HA -0.294 3.845 4.120 0.032 0.000 0.246 444 V C 2.206 178.344 176.094 0.072 0.000 1.049 444 V CA 1.880 64.253 62.300 0.121 0.000 1.024 444 V CB -0.582 31.297 31.823 0.094 0.000 0.648 444 V HN 0.263 nan 8.190 nan 0.000 0.447 445 K N 0.177 120.606 120.400 0.048 0.000 2.097 445 K HA -0.091 4.248 4.320 0.032 0.000 0.206 445 K C 2.233 178.842 176.600 0.015 0.000 1.049 445 K CA 1.332 57.634 56.287 0.024 0.000 0.933 445 K CB -0.615 31.890 32.500 0.008 0.000 0.717 445 K HN 0.558 nan 8.250 nan 0.000 0.442 446 G N 1.070 109.866 108.800 -0.007 0.000 2.418 446 G HA2 -0.248 3.731 3.960 0.032 0.000 0.217 446 G HA3 -0.248 3.731 3.960 0.032 0.000 0.217 446 G C 1.441 176.363 174.900 0.036 0.000 1.158 446 G CA 0.469 45.553 45.100 -0.027 0.000 0.771 446 G HN 0.168 nan 8.290 nan 0.000 0.545 447 Q N 0.273 120.113 119.800 0.067 0.000 2.187 447 Q HA 0.021 4.381 4.340 0.032 0.000 0.199 447 Q C 2.393 178.445 176.000 0.087 0.000 0.957 447 Q CA 0.786 56.654 55.803 0.108 0.000 0.857 447 Q CB -0.133 28.655 28.738 0.084 0.000 0.929 447 Q HN 0.648 nan 8.270 nan 0.000 0.453 448 E N 0.719 120.953 120.200 0.056 0.000 2.106 448 E HA -0.100 4.269 4.350 0.032 0.000 0.192 448 E C 1.887 178.513 176.600 0.044 0.000 0.984 448 E CA 0.887 57.309 56.400 0.037 0.000 0.806 448 E CB -0.011 29.708 29.700 0.031 0.000 0.750 448 E HN 0.290 nan 8.360 nan 0.000 0.458 449 A N 0.899 123.754 122.820 0.058 0.000 1.898 449 A HA -0.202 4.137 4.320 0.032 0.000 0.216 449 A C 2.029 179.682 177.584 0.115 0.000 1.181 449 A CA 1.156 53.231 52.037 0.063 0.000 0.620 449 A CB -0.644 18.384 19.000 0.046 0.000 0.819 449 A HN 0.340 nan 8.150 nan 0.000 0.442 450 Y N 0.280 120.566 120.300 -0.023 0.000 2.145 450 Y HA -0.212 4.359 4.550 0.035 0.000 0.286 450 Y C 2.309 178.202 175.900 -0.012 0.000 1.145 450 Y CA 1.811 59.898 58.100 -0.022 0.000 1.148 450 Y CB -0.452 37.986 38.460 -0.036 0.000 0.981 450 Y HN 0.216 nan 8.280 nan 0.000 0.507 451 M N 0.375 119.922 119.600 -0.088 0.000 2.108 451 M HA -0.238 4.261 4.480 0.032 0.000 0.261 451 M C 2.235 178.483 176.300 -0.088 0.000 1.066 451 M CA 1.761 56.963 55.300 -0.162 0.000 1.107 451 M CB -1.218 31.329 32.600 -0.087 0.000 1.356 451 M HN 0.246 nan 8.290 nan 0.000 0.406 452 K N 0.351 120.735 120.400 -0.027 0.000 2.057 452 K HA -0.137 4.202 4.320 0.032 0.000 0.207 452 K C 2.160 178.754 176.600 -0.011 0.000 1.049 452 K CA 1.852 58.133 56.287 -0.010 0.000 0.931 452 K CB 0.031 32.537 32.500 0.009 0.000 0.714 452 K HN 0.405 nan 8.250 nan 0.000 0.440 453 S N 0.814 116.519 115.700 0.008 0.000 2.382 453 S HA -0.140 4.349 4.470 0.032 0.000 0.228 453 S C 2.028 176.619 174.600 -0.015 0.000 1.027 453 S CA 0.994 59.206 58.200 0.021 0.000 0.991 453 S CB -0.572 62.678 63.200 0.084 0.000 0.823 453 S HN 0.291 nan 8.310 nan 0.000 0.469 454 L N 0.848 122.025 121.223 -0.077 0.000 2.056 454 L HA -0.012 4.347 4.340 0.032 0.000 0.207 454 L C 2.724 179.552 176.870 -0.069 0.000 1.078 454 L CA 0.967 55.745 54.840 -0.105 0.000 0.749 454 L CB -0.644 41.291 42.059 -0.207 0.000 0.901 454 L HN 0.250 nan 8.230 nan 0.000 0.433 455 V N -0.192 119.686 119.914 -0.059 0.000 2.626 455 V HA -0.207 3.932 4.120 0.032 0.000 0.252 455 V C 2.017 178.095 176.094 -0.026 0.000 1.067 455 V CA 1.577 63.853 62.300 -0.040 0.000 1.081 455 V CB -0.357 31.448 31.823 -0.031 0.000 0.686 455 V HN 0.475 nan 8.190 nan 0.000 0.468 456 E N -0.611 119.577 120.200 -0.020 0.000 2.472 456 E HA 0.092 4.461 4.350 0.032 0.000 0.196 456 E C 1.046 177.640 176.600 -0.010 0.000 1.033 456 E CA -0.056 56.337 56.400 -0.011 0.000 0.886 456 E CB 0.365 30.063 29.700 -0.003 0.000 0.944 456 E HN 0.413 nan 8.360 nan 0.000 0.492 457 S N 1.075 116.766 115.700 -0.015 0.000 2.558 457 S HA -0.044 4.445 4.470 0.032 0.000 0.293 457 S C 0.652 175.244 174.600 -0.013 0.000 1.292 457 S CA 0.203 58.395 58.200 -0.013 0.000 1.063 457 S CB 0.473 63.662 63.200 -0.019 0.000 0.831 457 S HN 0.045 nan 8.310 nan 0.000 0.499 458 K N 3.274 123.668 120.400 -0.009 0.000 2.397 458 K HA 0.260 4.599 4.320 0.032 0.000 0.202 458 K C 1.065 177.659 176.600 -0.010 0.000 1.022 458 K CA 0.120 56.402 56.287 -0.008 0.000 1.141 458 K CB 0.267 32.764 32.500 -0.005 0.000 0.857 458 K HN 0.676 nan 8.250 nan 0.000 0.514 459 G N 0.525 109.317 108.800 -0.013 0.000 2.647 459 G HA2 -0.031 3.948 3.960 0.032 0.000 0.234 459 G HA3 -0.031 3.948 3.960 0.032 0.000 0.234 459 G C 0.750 175.642 174.900 -0.014 0.000 1.252 459 G CA 0.124 45.215 45.100 -0.016 0.000 0.846 459 G HN 0.298 nan 8.290 nan 0.000 0.589 460 T N -1.962 112.585 114.554 -0.012 0.000 3.044 460 T HA 0.231 4.600 4.350 0.032 0.000 0.260 460 T C 0.463 175.158 174.700 -0.007 0.000 1.019 460 T CA -0.230 61.866 62.100 -0.007 0.000 0.921 460 T CB 0.356 69.222 68.868 -0.003 0.000 1.053 460 T HN 0.393 nan 8.240 nan 0.000 0.533 461 E N 2.619 122.811 120.200 -0.015 0.000 2.390 461 E HA 0.183 4.552 4.350 0.032 0.000 0.261 461 E C -0.689 175.900 176.600 -0.019 0.000 1.076 461 E CA -0.104 56.287 56.400 -0.015 0.000 0.905 461 E CB 0.781 30.466 29.700 -0.025 0.000 0.984 461 E HN 0.382 nan 8.360 nan 0.000 0.427 462 D N 2.323 122.718 120.400 -0.007 0.000 2.280 462 D HA 0.039 4.698 4.640 0.032 0.000 0.236 462 D C 0.838 177.112 176.300 -0.043 0.000 1.082 462 D CA -0.424 53.576 54.000 -0.000 0.000 0.834 462 D CB 1.754 42.587 40.800 0.055 0.000 1.100 462 D HN 0.132 nan 8.370 nan 0.000 0.486 463 V N 5.145 124.969 119.914 -0.152 0.000 2.392 463 V HA -0.252 3.887 4.120 0.032 0.000 0.249 463 V C 1.621 177.554 176.094 -0.268 0.000 1.059 463 V CA 1.708 63.844 62.300 -0.273 0.000 1.051 463 V CB -0.542 31.004 31.823 -0.462 0.000 0.658 463 V HN 0.527 nan 8.190 nan 0.000 0.455 464 F N 0.614 120.550 119.950 -0.023 0.000 2.186 464 F HA -0.043 4.501 4.527 0.028 0.000 0.299 464 F C 2.383 178.179 175.800 -0.007 0.000 1.090 464 F CA 1.700 59.689 58.000 -0.018 0.000 1.307 464 F CB -0.606 38.383 39.000 -0.018 0.000 1.019 464 F HN 0.120 nan 8.300 nan 0.000 0.489 465 K N 0.181 120.677 120.400 0.161 0.000 2.097 465 K HA -0.094 4.245 4.320 0.032 0.000 0.205 465 K C 2.056 178.693 176.600 0.062 0.000 1.050 465 K CA 1.295 57.641 56.287 0.099 0.000 0.938 465 K CB -0.293 32.251 32.500 0.073 0.000 0.718 465 K HN 0.274 nan 8.250 nan 0.000 0.442 466 I N 1.102 121.691 120.570 0.032 0.000 2.286 466 I HA -0.256 3.933 4.170 0.032 0.000 0.245 466 I C 2.518 178.648 176.117 0.021 0.000 1.104 466 I CA 1.093 62.403 61.300 0.016 0.000 1.397 466 I CB -0.127 37.866 38.000 -0.011 0.000 1.072 466 I HN 0.112 nan 8.210 nan 0.000 0.417 467 K N 1.433 121.843 120.400 0.016 0.000 2.057 467 K HA -0.174 4.165 4.320 0.032 0.000 0.207 467 K C 1.715 178.345 176.600 0.050 0.000 1.049 467 K CA 1.839 58.141 56.287 0.025 0.000 0.931 467 K CB -0.117 32.397 32.500 0.023 0.000 0.714 467 K HN 0.342 nan 8.250 nan 0.000 0.440 468 N N -0.268 118.478 118.700 0.076 0.000 2.244 468 N HA -0.155 4.604 4.740 0.032 0.000 0.183 468 N C 1.802 177.347 175.510 0.058 0.000 1.016 468 N CA 0.610 53.704 53.050 0.073 0.000 0.866 468 N CB -0.014 38.523 38.487 0.084 0.000 0.980 468 N HN 0.055 nan 8.380 nan 0.000 0.430 469 R N 1.607 122.138 120.500 0.052 0.000 2.090 469 R HA 0.048 4.407 4.340 0.032 0.000 0.228 469 R C 2.049 178.372 176.300 0.038 0.000 1.110 469 R CA 1.050 57.178 56.100 0.047 0.000 0.973 469 R CB -0.482 29.844 30.300 0.043 0.000 0.869 469 R HN 0.250 nan 8.270 nan 0.000 0.440 470 M N 0.348 119.965 119.600 0.029 0.000 2.108 470 M HA -0.216 4.283 4.480 0.032 0.000 0.261 470 M C 1.341 177.634 176.300 -0.010 0.000 1.066 470 M CA 1.986 57.292 55.300 0.009 0.000 1.107 470 M CB -0.095 32.508 32.600 0.004 0.000 1.356 470 M HN 0.062 nan 8.290 nan 0.000 0.406 471 K N 0.039 120.444 120.400 0.008 0.000 2.097 471 K HA -0.135 4.204 4.320 0.032 0.000 0.205 471 K C 1.545 178.172 176.600 0.044 0.000 1.050 471 K CA 1.540 57.836 56.287 0.014 0.000 0.938 471 K CB -0.263 32.267 32.500 0.049 0.000 0.718 471 K HN 0.417 nan 8.250 nan 0.000 0.442 472 D N 0.674 121.109 120.400 0.058 0.000 2.117 472 D HA -0.102 4.557 4.640 0.032 0.000 0.198 472 D C 2.043 178.387 176.300 0.074 0.000 0.982 472 D CA 0.905 54.953 54.000 0.080 0.000 0.828 472 D CB -0.195 40.652 40.800 0.077 0.000 0.967 472 D HN -0.085 nan 8.370 nan 0.000 0.464 473 V N 1.396 121.339 119.914 0.048 0.000 2.332 473 V HA -0.256 3.883 4.120 0.032 0.000 0.248 473 V C 2.478 178.590 176.094 0.030 0.000 1.055 473 V CA 1.216 63.544 62.300 0.046 0.000 1.038 473 V CB -0.324 31.518 31.823 0.032 0.000 0.651 473 V HN 0.207 nan 8.190 nan 0.000 0.450 474 M N -0.780 118.793 119.600 -0.046 0.000 2.132 474 M HA -0.129 4.370 4.480 0.032 0.000 0.263 474 M C 2.040 178.374 176.300 0.056 0.000 1.065 474 M CA 1.602 56.796 55.300 -0.177 0.000 1.122 474 M CB -1.324 30.907 32.600 -0.615 0.000 1.365 474 M HN 0.349 nan 8.290 nan 0.000 0.411 475 D N 0.628 121.138 120.400 0.183 0.000 2.117 475 D HA -0.143 4.517 4.640 0.032 0.000 0.198 475 D C 1.468 177.909 176.300 0.234 0.000 0.982 475 D CA 1.166 55.374 54.000 0.347 0.000 0.828 475 D CB -0.027 40.948 40.800 0.292 0.000 0.967 475 D HN 0.301 nan 8.370 nan 0.000 0.464 476 D N 0.119 120.615 120.400 0.160 0.000 2.183 476 D HA -0.050 4.609 4.640 0.032 0.000 0.203 476 D C 1.397 177.765 176.300 0.113 0.000 0.969 476 D CA 0.747 54.822 54.000 0.124 0.000 0.842 476 D CB -0.046 40.822 40.800 0.113 0.000 0.957 476 D HN 0.262 nan 8.370 nan 0.000 0.484 477 N N -0.406 118.374 118.700 0.133 0.000 2.210 477 N HA 0.032 4.792 4.740 0.032 0.000 0.203 477 N C 0.353 175.957 175.510 0.157 0.000 1.175 477 N CA 0.194 53.327 53.050 0.139 0.000 0.894 477 N CB 2.169 40.751 38.487 0.157 0.000 1.041 477 N HN -0.010 nan 8.380 nan 0.000 0.506 478 V N 0.565 120.601 119.914 0.203 0.000 2.804 478 V HA 0.424 4.563 4.120 0.032 0.000 0.360 478 V C 0.985 177.335 176.094 0.427 0.000 1.282 478 V CA -0.552 61.913 62.300 0.275 0.000 1.274 478 V CB 0.462 32.425 31.823 0.233 0.000 1.415 478 V HN 0.076 nan 8.190 nan 0.000 0.610 479 G N 0.037 108.986 108.800 0.248 0.000 2.773 479 G HA2 0.450 4.429 3.960 0.032 0.000 0.186 479 G HA3 0.450 4.429 3.960 0.032 0.000 0.186 479 G C 0.966 175.640 174.900 -0.377 0.000 1.411 479 G CA -0.494 44.615 45.100 0.016 0.000 1.054 479 G HN 0.178 nan 8.290 nan 0.000 0.579 480 I N -0.707 119.387 120.570 -0.793 0.000 2.208 480 I HA -0.055 4.134 4.170 0.032 0.000 0.245 480 I C 0.251 175.997 176.117 -0.617 0.000 1.097 480 I CA 1.031 61.838 61.300 -0.821 0.000 1.363 480 I CB -0.149 37.313 38.000 -0.896 0.000 1.051 480 I HN -0.044 nan 8.210 nan 0.000 0.413 481 F N 0.735 120.577 119.950 -0.179 0.000 2.444 481 F HA 0.514 5.060 4.527 0.032 0.000 0.342 481 F C 0.216 175.964 175.800 -0.087 0.000 1.121 481 F CA -0.662 57.266 58.000 -0.121 0.000 0.997 481 F CB 1.102 40.031 39.000 -0.119 0.000 1.130 481 F HN -0.220 nan 8.300 nan 0.000 0.454 482 R N 1.407 121.993 120.500 0.143 0.000 2.795 482 R HA 0.641 5.000 4.340 0.032 0.000 0.275 482 R C -1.722 174.634 176.300 0.093 0.000 0.981 482 R CA -1.166 54.994 56.100 0.100 0.000 0.917 482 R CB 2.526 32.894 30.300 0.113 0.000 1.202 482 R HN 0.732 nan 8.270 nan 0.000 0.469 483 D N -0.830 119.643 120.400 0.121 0.000 2.753 483 D HA 0.261 4.920 4.640 0.032 0.000 0.224 483 D C 0.715 177.126 176.300 0.184 0.000 1.213 483 D CA -0.927 53.161 54.000 0.147 0.000 0.833 483 D CB 1.459 42.346 40.800 0.145 0.000 1.607 483 D HN 0.389 nan 8.370 nan 0.000 0.463 484 G N 0.869 109.776 108.800 0.177 0.000 2.529 484 G HA2 -0.197 3.782 3.960 0.032 0.000 0.219 484 G HA3 -0.197 3.782 3.960 0.032 0.000 0.219 484 G C -0.827 174.148 174.900 0.124 0.000 1.177 484 G CA 1.065 46.259 45.100 0.156 0.000 0.773 484 G HN 0.510 nan 8.290 nan 0.000 0.573 485 P HA -0.121 nan 4.420 nan 0.000 0.214 485 P C 1.197 178.481 177.300 -0.026 0.000 1.163 485 P CA 1.553 64.664 63.100 0.019 0.000 0.889 485 P CB -0.174 31.514 31.700 -0.020 0.000 0.790 486 H N -1.642 117.460 119.070 0.053 0.000 2.395 486 H HA 0.022 4.597 4.556 0.032 0.000 0.299 486 H C 1.925 177.291 175.328 0.063 0.000 1.070 486 H CA 0.907 56.988 56.048 0.056 0.000 1.356 486 H CB -0.981 28.817 29.762 0.060 0.000 1.401 486 H HN 0.034 nan 8.280 nan 0.000 0.524 487 L N 0.226 121.563 121.223 0.190 0.000 2.093 487 L HA -0.152 4.208 4.340 0.032 0.000 0.208 487 L C 2.150 179.077 176.870 0.095 0.000 1.085 487 L CA 1.271 56.194 54.840 0.139 0.000 0.755 487 L CB -0.239 41.903 42.059 0.139 0.000 0.904 487 L HN 0.377 nan 8.230 nan 0.000 0.435 488 E N -0.008 120.238 120.200 0.077 0.000 2.106 488 E HA -0.261 4.108 4.350 0.032 0.000 0.192 488 E C 2.153 178.777 176.600 0.040 0.000 0.984 488 E CA 1.019 57.450 56.400 0.051 0.000 0.806 488 E CB 0.040 29.763 29.700 0.039 0.000 0.750 488 E HN 0.311 nan 8.360 nan 0.000 0.458 489 K N 0.753 121.172 120.400 0.033 0.000 2.057 489 K HA -0.132 4.207 4.320 0.032 0.000 0.206 489 K C 2.123 178.751 176.600 0.047 0.000 1.050 489 K CA 1.119 57.421 56.287 0.025 0.000 0.935 489 K CB -0.079 32.421 32.500 0.000 0.000 0.715 489 K HN 0.058 nan 8.250 nan 0.000 0.439 490 A N 0.896 123.756 122.820 0.067 0.000 1.877 490 A HA -0.118 4.222 4.320 0.032 0.000 0.216 490 A C 2.269 179.885 177.584 0.053 0.000 1.186 490 A CA 1.720 53.797 52.037 0.066 0.000 0.620 490 A CB -0.768 18.281 19.000 0.082 0.000 0.822 490 A HN 0.174 nan 8.150 nan 0.000 0.443 491 V N 0.621 120.566 119.914 0.053 0.000 2.287 491 V HA -0.280 3.859 4.120 0.032 0.000 0.248 491 V C 2.561 178.683 176.094 0.047 0.000 1.053 491 V CA 2.277 64.604 62.300 0.045 0.000 1.027 491 V CB -0.635 31.212 31.823 0.040 0.000 0.646 491 V HN 0.467 nan 8.190 nan 0.000 0.447 492 K N -0.081 120.346 120.400 0.044 0.000 2.057 492 K HA -0.223 4.116 4.320 0.032 0.000 0.207 492 K C 2.152 178.783 176.600 0.051 0.000 1.049 492 K CA 1.789 58.102 56.287 0.043 0.000 0.931 492 K CB -0.264 32.256 32.500 0.034 0.000 0.714 492 K HN 0.641 nan 8.250 nan 0.000 0.440 493 E N 1.021 121.250 120.200 0.049 0.000 2.106 493 E HA -0.094 4.275 4.350 0.032 0.000 0.192 493 E C 2.128 178.765 176.600 0.062 0.000 0.984 493 E CA 0.476 56.906 56.400 0.051 0.000 0.806 493 E CB 0.034 29.762 29.700 0.046 0.000 0.750 493 E HN 0.154 nan 8.360 nan 0.000 0.458 494 L N 0.786 122.046 121.223 0.062 0.000 2.046 494 L HA -0.170 4.189 4.340 0.032 0.000 0.208 494 L C 2.720 179.662 176.870 0.120 0.000 1.077 494 L CA 1.646 56.530 54.840 0.073 0.000 0.747 494 L CB -0.461 41.629 42.059 0.051 0.000 0.896 494 L HN 0.310 nan 8.230 nan 0.000 0.432 495 E N 0.403 120.674 120.200 0.118 0.000 2.110 495 E HA -0.291 4.078 4.350 0.032 0.000 0.193 495 E C 2.064 178.770 176.600 0.176 0.000 0.988 495 E CA 1.383 57.885 56.400 0.169 0.000 0.804 495 E CB 0.066 29.837 29.700 0.119 0.000 0.745 495 E HN 0.459 nan 8.360 nan 0.000 0.458 496 E N -0.277 119.990 120.200 0.111 0.000 2.107 496 E HA -0.170 4.199 4.350 0.032 0.000 0.191 496 E C 2.030 178.675 176.600 0.075 0.000 0.982 496 E CA 0.503 56.951 56.400 0.080 0.000 0.809 496 E CB 0.091 29.825 29.700 0.055 0.000 0.756 496 E HN 0.217 nan 8.360 nan 0.000 0.459 497 L N 0.457 121.734 121.223 0.089 0.000 2.046 497 L HA -0.167 4.192 4.340 0.032 0.000 0.208 497 L C 2.198 179.127 176.870 0.099 0.000 1.077 497 L CA 1.575 56.461 54.840 0.077 0.000 0.747 497 L CB -1.145 40.959 42.059 0.076 0.000 0.896 497 L HN 0.316 nan 8.230 nan 0.000 0.432 498 Y N 0.689 121.006 120.300 0.028 0.000 2.145 498 Y HA -0.277 4.292 4.550 0.032 0.000 0.286 498 Y C 2.436 178.355 175.900 0.032 0.000 1.145 498 Y CA 1.840 59.958 58.100 0.030 0.000 1.148 498 Y CB -0.231 38.267 38.460 0.062 0.000 0.981 498 Y HN 0.144 nan 8.280 nan 0.000 0.507 499 K N 0.141 120.475 120.400 -0.111 0.000 2.097 499 K HA -0.179 4.160 4.320 0.032 0.000 0.206 499 K C 1.971 178.479 176.600 -0.153 0.000 1.049 499 K CA 1.987 58.164 56.287 -0.183 0.000 0.933 499 K CB -0.157 32.324 32.500 -0.030 0.000 0.717 499 K HN 0.302 nan 8.250 nan 0.000 0.442 500 K N 0.616 120.969 120.400 -0.079 0.000 2.217 500 K HA -0.061 4.278 4.320 0.032 0.000 0.202 500 K C 2.200 178.753 176.600 -0.077 0.000 1.051 500 K CA 1.346 57.598 56.287 -0.058 0.000 0.952 500 K CB -0.007 32.480 32.500 -0.021 0.000 0.736 500 K HN 0.147 nan 8.250 nan 0.000 0.453 501 S N 1.451 117.091 115.700 -0.100 0.000 2.442 501 S HA -0.120 4.369 4.470 0.032 0.000 0.236 501 S C 1.596 176.133 174.600 -0.105 0.000 1.007 501 S CA 0.934 59.080 58.200 -0.089 0.000 0.965 501 S CB -0.121 63.044 63.200 -0.058 0.000 0.773 501 S HN 0.221 nan 8.310 nan 0.000 0.504 502 K N 1.153 121.459 120.400 -0.157 0.000 2.486 502 K HA 0.178 4.518 4.320 0.032 0.000 0.194 502 K C 0.349 176.911 176.600 -0.063 0.000 1.033 502 K CA 0.374 56.592 56.287 -0.115 0.000 1.004 502 K CB -0.058 32.340 32.500 -0.170 0.000 0.798 502 K HN 0.357 nan 8.250 nan 0.000 0.495 503 N N 0.871 119.534 118.700 -0.061 0.000 2.328 503 N HA 0.065 4.824 4.740 0.032 0.000 0.247 503 N C -0.659 174.828 175.510 -0.038 0.000 1.165 503 N CA -0.003 53.022 53.050 -0.041 0.000 0.873 503 N CB 0.966 39.432 38.487 -0.035 0.000 1.125 503 N HN -0.141 nan 8.380 nan 0.000 0.513 504 V N 0.379 120.265 119.914 -0.047 0.000 2.775 504 V HA 0.523 4.662 4.120 0.032 0.000 0.299 504 V C 0.900 176.964 176.094 -0.050 0.000 1.062 504 V CA -0.295 61.971 62.300 -0.057 0.000 1.063 504 V CB 1.400 33.173 31.823 -0.083 0.000 0.994 504 V HN 0.274 nan 8.190 nan 0.000 0.483 505 G N 4.282 113.054 108.800 -0.047 0.000 2.542 505 G HA2 0.743 4.722 3.960 0.032 0.000 0.311 505 G HA3 0.743 4.722 3.960 0.032 0.000 0.311 505 G C -1.026 173.848 174.900 -0.044 0.000 1.298 505 G CA -0.646 44.431 45.100 -0.038 0.000 0.973 505 G HN 0.855 nan 8.290 nan 0.000 0.487 506 I N -1.203 119.340 120.570 -0.044 0.000 2.693 506 I HA 0.568 4.757 4.170 0.032 0.000 0.303 506 I C 0.557 176.662 176.117 -0.021 0.000 1.025 506 I CA -1.304 59.972 61.300 -0.041 0.000 1.086 506 I CB 2.647 40.609 38.000 -0.064 0.000 1.268 506 I HN 0.457 nan 8.210 nan 0.000 0.440 507 K N 1.859 122.256 120.400 -0.005 0.000 2.044 507 K HA 0.123 4.462 4.320 0.032 0.000 0.204 507 K C 0.241 176.835 176.600 -0.009 0.000 1.049 507 K CA 0.797 57.084 56.287 -0.001 0.000 0.945 507 K CB -0.130 32.378 32.500 0.013 0.000 0.724 507 K HN 0.594 nan 8.250 nan 0.000 0.440 508 N N 2.070 120.761 118.700 -0.015 0.000 2.411 508 N HA 0.016 4.775 4.740 0.032 0.000 0.259 508 N C 0.342 175.827 175.510 -0.040 0.000 1.103 508 N CA 0.133 53.166 53.050 -0.029 0.000 0.954 508 N CB 1.613 40.078 38.487 -0.036 0.000 1.085 508 N HN -0.050 nan 8.380 nan 0.000 0.485 509 K N 1.593 121.971 120.400 -0.036 0.000 2.361 509 K HA 0.015 4.354 4.320 0.032 0.000 0.196 509 K C 0.455 177.031 176.600 -0.040 0.000 1.039 509 K CA 0.175 56.443 56.287 -0.032 0.000 1.001 509 K CB 0.182 32.673 32.500 -0.016 0.000 0.795 509 K HN 0.584 nan 8.250 nan 0.000 0.495 510 R N 0.100 120.557 120.500 -0.073 0.000 2.756 510 R HA 0.009 4.368 4.340 0.032 0.000 0.264 510 R C 0.436 176.677 176.300 -0.099 0.000 1.026 510 R CA 0.230 56.265 56.100 -0.107 0.000 1.121 510 R CB 0.184 30.297 30.300 -0.312 0.000 0.999 510 R HN 0.014 nan 8.270 nan 0.000 0.449 511 L N 0.912 122.126 121.223 -0.016 0.000 2.477 511 L HA 0.073 4.432 4.340 0.032 0.000 0.220 511 L C 0.866 177.766 176.870 0.051 0.000 1.106 511 L CA -0.143 54.712 54.840 0.025 0.000 0.851 511 L CB -0.365 41.733 42.059 0.065 0.000 0.994 511 L HN 0.726 nan 8.230 nan 0.000 0.462 512 H N -0.732 118.350 119.070 0.021 0.000 2.502 512 H HA 0.441 4.999 4.556 0.004 0.000 0.338 512 H C 0.494 175.837 175.328 0.025 0.000 1.155 512 H CA -0.457 55.605 56.048 0.024 0.000 1.237 512 H CB 1.180 30.954 29.762 0.020 0.000 1.534 512 H HN -0.034 nan 8.280 nan 0.000 0.523 513 A N 2.657 125.532 122.820 0.091 0.000 2.151 513 A HA -0.295 4.044 4.320 0.032 0.000 0.271 513 A C -0.006 177.546 177.584 -0.053 0.000 1.348 513 A CA 1.162 53.222 52.037 0.040 0.000 0.763 513 A CB -2.260 16.805 19.000 0.109 0.000 1.117 513 A HN 0.759 nan 8.150 nan 0.000 0.342 514 N N 0.824 119.493 118.700 -0.051 0.000 2.626 514 N HA 0.357 5.116 4.740 0.032 0.000 0.242 514 N C -1.169 174.317 175.510 -0.040 0.000 1.005 514 N CA -1.902 51.108 53.050 -0.067 0.000 0.905 514 N CB 1.292 39.726 38.487 -0.088 0.000 1.128 514 N HN 0.209 nan 8.380 nan 0.000 0.512 515 P HA -0.144 nan 4.420 nan 0.000 0.220 515 P C 0.891 178.173 177.300 -0.030 0.000 1.148 515 P CA 1.017 64.110 63.100 -0.013 0.000 0.803 515 P CB 0.740 32.456 31.700 0.027 0.000 0.782 516 E N -0.325 119.865 120.200 -0.017 0.000 2.072 516 E HA -0.146 4.223 4.350 0.032 0.000 0.190 516 E C 2.031 178.536 176.600 -0.160 0.000 0.982 516 E CA 0.459 56.825 56.400 -0.056 0.000 0.803 516 E CB -0.412 29.286 29.700 -0.002 0.000 0.755 516 E HN 0.014 nan 8.360 nan 0.000 0.453 517 L N 1.553 122.702 121.223 -0.123 0.000 2.083 517 L HA -0.138 4.221 4.340 0.032 0.000 0.209 517 L C 1.773 178.475 176.870 -0.280 0.000 1.083 517 L CA 1.804 56.569 54.840 -0.124 0.000 0.752 517 L CB -0.311 41.729 42.059 -0.032 0.000 0.899 517 L HN 0.111 nan 8.230 nan 0.000 0.433 518 E N -0.528 119.469 120.200 -0.339 0.000 2.058 518 E HA -0.223 4.146 4.350 0.032 0.000 0.194 518 E C 2.013 178.115 176.600 -0.829 0.000 0.997 518 E CA 1.425 57.388 56.400 -0.729 0.000 0.801 518 E CB -0.108 29.397 29.700 -0.324 0.000 0.746 518 E HN 0.522 nan 8.360 nan 0.000 0.450 519 E N 0.394 120.313 120.200 -0.468 0.000 2.110 519 E HA -0.162 4.207 4.350 0.032 0.000 0.193 519 E C 2.079 178.442 176.600 -0.396 0.000 0.988 519 E CA 0.944 57.095 56.400 -0.415 0.000 0.804 519 E CB -0.288 29.118 29.700 -0.490 0.000 0.745 519 E HN 0.255 nan 8.360 nan 0.000 0.458 520 A N 1.170 123.769 122.820 -0.369 0.000 1.948 520 A HA -0.215 4.125 4.320 0.032 0.000 0.220 520 A C 2.006 179.512 177.584 -0.131 0.000 1.177 520 A CA 1.903 53.799 52.037 -0.235 0.000 0.636 520 A CB -0.796 18.092 19.000 -0.186 0.000 0.815 520 A HN 0.472 nan 8.150 nan 0.000 0.449 521 Y N -2.620 117.605 120.300 -0.126 0.000 2.509 521 Y HA 0.380 4.947 4.550 0.029 0.000 0.270 521 Y C 2.036 177.946 175.900 0.016 0.000 1.103 521 Y CA 0.132 58.206 58.100 -0.044 0.000 1.278 521 Y CB -0.233 38.167 38.460 -0.101 0.000 1.087 521 Y HN 0.077 nan 8.280 nan 0.000 0.542 522 R N 0.684 121.090 120.500 -0.157 0.000 2.073 522 R HA -0.028 4.331 4.340 0.032 0.000 0.229 522 R C 2.142 178.424 176.300 -0.030 0.000 1.120 522 R CA 1.339 57.404 56.100 -0.057 0.000 0.967 522 R CB -0.498 29.697 30.300 -0.176 0.000 0.862 522 R HN 0.259 nan 8.270 nan 0.000 0.436 523 V N 1.693 121.562 119.914 -0.075 0.000 2.282 523 V HA -0.191 3.949 4.120 0.032 0.000 0.249 523 V C -0.950 175.156 176.094 0.020 0.000 1.057 523 V CA 1.971 64.245 62.300 -0.044 0.000 1.032 523 V CB -1.115 30.657 31.823 -0.085 0.000 0.645 523 V HN 0.232 nan 8.190 nan 0.000 0.447 524 P HA -0.152 nan 4.420 nan 0.000 0.216 524 P C 1.946 179.301 177.300 0.092 0.000 1.150 524 P CA 1.600 64.798 63.100 0.163 0.000 0.837 524 P CB -0.092 31.721 31.700 0.188 0.000 0.786 525 M N -2.170 117.452 119.600 0.037 0.000 2.099 525 M HA -0.125 4.374 4.480 0.032 0.000 0.262 525 M C 2.152 178.401 176.300 -0.085 0.000 1.067 525 M CA 1.921 57.193 55.300 -0.046 0.000 1.124 525 M CB -0.667 31.936 32.600 0.004 0.000 1.353 525 M HN -0.065 nan 8.290 nan 0.000 0.410 526 M N -0.108 119.466 119.600 -0.043 0.000 2.159 526 M HA -0.205 4.295 4.480 0.032 0.000 0.263 526 M C 2.049 178.309 176.300 -0.068 0.000 1.063 526 M CA 1.471 56.740 55.300 -0.051 0.000 1.110 526 M CB -0.469 32.115 32.600 -0.026 0.000 1.374 526 M HN 0.276 nan 8.290 nan 0.000 0.411 527 L N 0.035 121.234 121.223 -0.040 0.000 2.083 527 L HA -0.218 4.141 4.340 0.032 0.000 0.209 527 L C 2.383 179.175 176.870 -0.130 0.000 1.083 527 L CA 1.363 56.186 54.840 -0.029 0.000 0.752 527 L CB -0.494 41.628 42.059 0.105 0.000 0.899 527 L HN 0.281 nan 8.230 nan 0.000 0.433 528 K N -0.698 119.536 120.400 -0.277 0.000 2.097 528 K HA -0.098 4.241 4.320 0.032 0.000 0.205 528 K C 2.025 178.503 176.600 -0.202 0.000 1.050 528 K CA 0.953 56.986 56.287 -0.423 0.000 0.938 528 K CB -0.213 31.774 32.500 -0.855 0.000 0.718 528 K HN 0.091 nan 8.250 nan 0.000 0.442 529 V N 1.716 121.507 119.914 -0.205 0.000 2.307 529 V HA -0.249 3.890 4.120 0.032 0.000 0.245 529 V C 2.426 178.403 176.094 -0.195 0.000 1.045 529 V CA 2.064 64.230 62.300 -0.223 0.000 1.024 529 V CB -0.670 31.005 31.823 -0.247 0.000 0.651 529 V HN 0.362 nan 8.190 nan 0.000 0.449 530 A N -0.420 122.317 122.820 -0.137 0.000 1.940 530 A HA -0.204 4.135 4.320 0.032 0.000 0.219 530 A C 2.222 179.769 177.584 -0.061 0.000 1.176 530 A CA 1.913 53.888 52.037 -0.104 0.000 0.631 530 A CB -0.596 18.351 19.000 -0.087 0.000 0.814 530 A HN 0.508 nan 8.150 nan 0.000 0.446 531 L N -0.924 120.282 121.223 -0.029 0.000 2.083 531 L HA -0.250 4.109 4.340 0.032 0.000 0.209 531 L C 2.646 179.526 176.870 0.017 0.000 1.083 531 L CA 1.253 56.107 54.840 0.023 0.000 0.752 531 L CB -0.520 41.598 42.059 0.098 0.000 0.899 531 L HN 0.515 nan 8.230 nan 0.000 0.433 532 C N -1.463 117.837 119.300 -0.000 0.000 2.440 532 C HA -0.093 4.386 4.460 0.032 0.000 0.278 532 C C 2.740 177.702 174.990 -0.047 0.000 1.295 532 C CA 0.233 59.235 59.018 -0.026 0.000 1.738 532 C CB -0.458 27.243 27.740 -0.064 0.000 1.987 532 C HN 0.333 nan 8.230 nan 0.000 0.492 533 V N 1.475 121.351 119.914 -0.064 0.000 2.244 533 V HA -0.166 3.973 4.120 0.032 0.000 0.244 533 V C 2.760 178.876 176.094 0.038 0.000 1.042 533 V CA 2.274 64.569 62.300 -0.008 0.000 1.006 533 V CB -1.420 30.418 31.823 0.025 0.000 0.641 533 V HN 0.551 nan 8.190 nan 0.000 0.446 534 A N 0.451 123.289 122.820 0.031 0.000 1.883 534 A HA -0.296 4.044 4.320 0.032 0.000 0.217 534 A C 2.226 179.842 177.584 0.052 0.000 1.186 534 A CA 2.578 54.647 52.037 0.054 0.000 0.624 534 A CB -0.584 18.439 19.000 0.038 0.000 0.822 534 A HN 0.491 nan 8.150 nan 0.000 0.444 535 K N 0.077 120.495 120.400 0.030 0.000 2.097 535 K HA -0.022 4.317 4.320 0.032 0.000 0.205 535 K C 1.859 178.478 176.600 0.033 0.000 1.050 535 K CA 1.875 58.178 56.287 0.027 0.000 0.938 535 K CB -1.077 31.423 32.500 0.001 0.000 0.718 535 K HN 0.291 nan 8.250 nan 0.000 0.442 536 G N -0.121 108.691 108.800 0.020 0.000 2.422 536 G HA2 -0.195 3.785 3.960 0.032 0.000 0.218 536 G HA3 -0.195 3.785 3.960 0.032 0.000 0.218 536 G C 1.624 176.516 174.900 -0.013 0.000 1.146 536 G CA 0.913 46.026 45.100 0.022 0.000 0.769 536 G HN 0.454 nan 8.290 nan 0.000 0.547 537 A N 0.404 123.227 122.820 0.004 0.000 1.898 537 A HA 0.132 4.471 4.320 0.032 0.000 0.216 537 A C 2.319 179.972 177.584 0.114 0.000 1.181 537 A CA 1.568 53.631 52.037 0.043 0.000 0.620 537 A CB -0.406 18.698 19.000 0.174 0.000 0.819 537 A HN 0.434 nan 8.150 nan 0.000 0.442 538 L N 0.178 121.451 121.223 0.084 0.000 2.017 538 L HA -0.146 4.213 4.340 0.032 0.000 0.208 538 L C 1.433 178.316 176.870 0.021 0.000 1.073 538 L CA 2.634 57.518 54.840 0.073 0.000 0.745 538 L CB -0.697 41.404 42.059 0.070 0.000 0.894 538 L HN 0.312 nan 8.230 nan 0.000 0.432 539 D N -0.581 119.833 120.400 0.024 0.000 2.224 539 D HA -0.085 4.574 4.640 0.032 0.000 0.205 539 D C 1.067 177.256 176.300 -0.185 0.000 0.965 539 D CA 0.696 54.717 54.000 0.035 0.000 0.852 539 D CB -0.197 40.714 40.800 0.186 0.000 0.947 539 D HN 0.212 nan 8.370 nan 0.000 0.494 540 R N 1.376 121.673 120.500 -0.339 0.000 2.429 540 R HA 0.094 4.453 4.340 0.032 0.000 0.302 540 R C -0.305 175.494 176.300 -0.835 0.000 1.268 540 R CA -0.019 55.535 56.100 -0.910 0.000 1.090 540 R CB -0.256 29.713 30.300 -0.551 0.000 1.102 540 R HN -0.055 nan 8.270 nan 0.000 0.522 541 T N 1.671 115.498 114.554 -1.212 0.000 4.104 541 T HA 0.177 4.546 4.350 0.032 0.000 0.285 541 T C -0.189 173.987 174.700 -0.873 0.000 1.346 541 T CA -0.478 60.983 62.100 -1.064 0.000 1.158 541 T CB -0.411 67.767 68.868 -1.151 0.000 1.290 541 T HN 0.769 nan 8.240 nan 0.000 0.975 542 E N -0.367 119.519 120.200 -0.524 0.000 2.427 542 E HA 0.519 4.888 4.350 0.032 0.000 0.279 542 E C -1.700 174.815 176.600 -0.142 0.000 1.120 542 E CA -1.175 55.092 56.400 -0.221 0.000 0.869 542 E CB 0.539 30.076 29.700 -0.272 0.000 1.393 542 E HN 0.059 nan 8.360 nan 0.000 0.443 543 S N 0.093 115.755 115.700 -0.063 0.000 2.498 543 S HA 0.625 5.114 4.470 0.032 0.000 0.317 543 S C -0.993 173.587 174.600 -0.033 0.000 1.090 543 S CA -0.690 57.464 58.200 -0.077 0.000 1.089 543 S CB 1.012 64.203 63.200 -0.014 0.000 0.997 543 S HN 0.448 nan 8.310 nan 0.000 0.470 544 R N 1.822 122.304 120.500 -0.030 0.000 2.522 544 R HA 0.537 4.896 4.340 0.032 0.000 0.283 544 R C 0.712 177.072 176.300 0.099 0.000 1.074 544 R CA 0.325 56.384 56.100 -0.067 0.000 0.925 544 R CB 1.034 31.096 30.300 -0.396 0.000 1.205 544 R HN 0.887 nan 8.270 nan 0.000 0.436 545 G N 2.417 111.325 108.800 0.180 0.000 2.660 545 G HA2 -0.462 3.517 3.960 0.032 0.000 0.321 545 G HA3 -0.462 3.517 3.960 0.032 0.000 0.321 545 G C 0.713 175.781 174.900 0.279 0.000 1.246 545 G CA 0.684 45.969 45.100 0.308 0.000 1.000 545 G HN 0.841 nan 8.290 nan 0.000 0.550 546 A N -0.396 122.610 122.820 0.310 0.000 2.208 546 A HA 0.250 4.589 4.320 0.032 0.000 0.209 546 A C 1.182 178.919 177.584 0.256 0.000 1.161 546 A CA 1.416 53.593 52.037 0.233 0.000 0.782 546 A CB -0.329 18.810 19.000 0.231 0.000 0.816 546 A HN 0.945 nan 8.150 nan 0.000 0.477 547 H N 1.755 120.964 119.070 0.231 0.000 2.911 547 H HA 0.207 4.782 4.556 0.032 0.000 0.273 547 H C -1.142 174.239 175.328 0.088 0.000 1.157 547 H CA -0.434 55.722 56.048 0.180 0.000 1.402 547 H CB 0.060 29.975 29.762 0.255 0.000 1.463 547 H HN 0.240 nan 8.280 nan 0.000 0.475 548 N N 5.434 124.011 118.700 -0.205 0.000 2.476 548 N HA 0.176 4.935 4.740 0.032 0.000 0.257 548 N C -0.515 174.888 175.510 -0.178 0.000 0.970 548 N CA -0.650 52.303 53.050 -0.163 0.000 0.938 548 N CB 1.439 39.906 38.487 -0.034 0.000 1.144 548 N HN 0.497 nan 8.380 nan 0.000 0.500 549 R N 1.796 122.178 120.500 -0.198 0.000 2.215 549 R HA 0.171 4.530 4.340 0.032 0.000 0.336 549 R C 0.944 177.267 176.300 0.039 0.000 0.996 549 R CA -0.288 55.774 56.100 -0.063 0.000 0.847 549 R CB 0.915 31.199 30.300 -0.026 0.000 1.127 549 R HN 0.620 nan 8.270 nan 0.000 0.465 550 E N 0.984 121.212 120.200 0.047 0.000 2.204 550 E HA -0.189 4.180 4.350 0.032 0.000 0.195 550 E C 0.446 177.017 176.600 -0.048 0.000 0.990 550 E CA 1.415 57.808 56.400 -0.012 0.000 0.821 550 E CB 0.333 29.988 29.700 -0.074 0.000 0.750 550 E HN 0.546 nan 8.360 nan 0.000 0.477 551 D N -0.886 119.494 120.400 -0.033 0.000 2.340 551 D HA -0.116 4.543 4.640 0.032 0.000 0.220 551 D C -0.163 175.835 176.300 -0.504 0.000 1.039 551 D CA 0.350 54.228 54.000 -0.202 0.000 0.866 551 D CB -0.105 40.613 40.800 -0.137 0.000 0.913 551 D HN 0.229 nan 8.370 nan 0.000 0.523 552 Y N -0.109 120.173 120.300 -0.031 0.000 2.580 552 Y HA 0.238 4.807 4.550 0.032 0.000 0.305 552 Y C -1.920 173.957 175.900 -0.039 0.000 1.069 552 Y CA -1.610 56.471 58.100 -0.032 0.000 1.193 552 Y CB 1.643 40.072 38.460 -0.053 0.000 1.126 552 Y HN -0.151 nan 8.280 nan 0.000 0.610 553 P HA -0.132 nan 4.420 nan 0.000 0.228 553 P C -0.188 177.149 177.300 0.062 0.000 1.151 553 P CA 1.070 64.197 63.100 0.046 0.000 0.770 553 P CB 0.575 32.285 31.700 0.017 0.000 0.786 554 K N 0.364 120.812 120.400 0.079 0.000 2.118 554 K HA 0.351 4.690 4.320 0.032 0.000 0.254 554 K C 0.392 177.053 176.600 0.102 0.000 0.961 554 K CA -0.909 55.432 56.287 0.089 0.000 0.876 554 K CB 1.600 34.149 32.500 0.080 0.000 1.077 554 K HN -0.158 nan 8.250 nan 0.000 0.440 555 R N 1.959 122.535 120.500 0.126 0.000 2.267 555 R HA -0.004 4.355 4.340 0.032 0.000 0.319 555 R C -0.771 175.618 176.300 0.149 0.000 1.067 555 R CA -0.157 56.011 56.100 0.115 0.000 0.936 555 R CB 0.428 30.803 30.300 0.125 0.000 1.006 555 R HN 0.526 nan 8.270 nan 0.000 0.452 556 D N 3.636 124.128 120.400 0.154 0.000 2.479 556 D HA 0.057 4.716 4.640 0.032 0.000 0.218 556 D C -0.361 176.034 176.300 0.159 0.000 1.131 556 D CA -0.311 53.806 54.000 0.195 0.000 0.916 556 D CB 0.896 41.896 40.800 0.333 0.000 1.022 556 D HN 0.491 nan 8.370 nan 0.000 0.515 557 D N 2.755 123.217 120.400 0.103 0.000 2.378 557 D HA 0.010 4.669 4.640 0.032 0.000 0.227 557 D C 1.774 178.085 176.300 0.018 0.000 1.012 557 D CA 0.293 54.320 54.000 0.045 0.000 0.905 557 D CB 0.731 41.527 40.800 -0.008 0.000 0.895 557 D HN 0.554 nan 8.370 nan 0.000 0.532 558 I N 0.248 120.830 120.570 0.021 0.000 2.556 558 I HA -0.082 4.108 4.170 0.032 0.000 0.251 558 I C 1.718 177.775 176.117 -0.100 0.000 1.105 558 I CA 0.485 61.769 61.300 -0.027 0.000 1.436 558 I CB 0.136 38.128 38.000 -0.014 0.000 1.139 558 I HN -0.114 nan 8.210 nan 0.000 0.438 559 N N -0.814 117.799 118.700 -0.144 0.000 2.368 559 N HA -0.004 4.755 4.740 0.032 0.000 0.178 559 N C 0.466 175.527 175.510 -0.750 0.000 1.076 559 N CA 0.638 53.420 53.050 -0.446 0.000 0.889 559 N CB 0.391 38.574 38.487 -0.506 0.000 1.040 559 N HN 0.344 nan 8.380 nan 0.000 0.463 560 W N 0.820 122.072 121.300 -0.080 0.000 2.506 560 W HA 0.380 5.059 4.660 0.032 0.000 0.394 560 W C 0.020 176.512 176.519 -0.045 0.000 0.920 560 W CA -0.540 56.751 57.345 -0.090 0.000 2.221 560 W CB 0.045 29.439 29.460 -0.109 0.000 1.197 560 W HN -0.156 nan 8.180 nan 0.000 0.627 561 L N 4.005 125.284 121.223 0.092 0.000 2.480 561 L HA 0.280 4.639 4.340 0.032 0.000 0.243 561 L C 0.304 177.246 176.870 0.119 0.000 1.315 561 L CA 0.492 55.392 54.840 0.100 0.000 1.231 561 L CB -1.460 40.629 42.059 0.049 0.000 1.444 561 L HN 0.217 nan 8.230 nan 0.000 0.409 562 N N 1.132 119.951 118.700 0.198 0.000 3.344 562 N HA 0.465 5.224 4.740 0.032 0.000 0.296 562 N C -1.308 174.414 175.510 0.353 0.000 1.571 562 N CA -1.217 51.974 53.050 0.235 0.000 0.844 562 N CB 1.350 39.961 38.487 0.206 0.000 1.718 562 N HN 0.167 nan 8.380 nan 0.000 0.589 563 R N 0.483 121.186 120.500 0.340 0.000 2.561 563 R HA 0.331 4.690 4.340 0.032 0.000 0.297 563 R C -1.236 175.237 176.300 0.288 0.000 0.969 563 R CA -0.279 56.016 56.100 0.324 0.000 0.879 563 R CB 1.856 32.273 30.300 0.195 0.000 1.178 563 R HN 0.606 nan 8.270 nan 0.000 0.445 564 T N 5.443 120.158 114.554 0.268 0.000 2.851 564 T HA 0.254 4.623 4.350 0.032 0.000 0.298 564 T C -0.073 174.570 174.700 -0.095 0.000 0.977 564 T CA -0.032 62.078 62.100 0.016 0.000 1.126 564 T CB 0.332 69.258 68.868 0.097 0.000 0.916 564 T HN 0.331 nan 8.240 nan 0.000 0.529 565 L N 3.011 124.095 121.223 -0.232 0.000 2.316 565 L HA 0.643 5.002 4.340 0.032 0.000 0.280 565 L C 0.219 176.988 176.870 -0.168 0.000 1.006 565 L CA -0.994 53.757 54.840 -0.149 0.000 0.836 565 L CB 1.274 43.264 42.059 -0.114 0.000 1.221 565 L HN 0.671 nan 8.230 nan 0.000 0.418 566 A N 2.786 125.539 122.820 -0.111 0.000 2.312 566 A HA 0.888 5.227 4.320 0.032 0.000 0.326 566 A C -0.125 177.431 177.584 -0.047 0.000 1.172 566 A CA -0.341 51.644 52.037 -0.088 0.000 0.821 566 A CB 1.373 20.335 19.000 -0.063 0.000 1.166 566 A HN 0.696 nan 8.150 nan 0.000 0.493 567 S N 0.493 116.174 115.700 -0.031 0.000 2.638 567 S HA 0.721 5.210 4.470 0.032 0.000 0.274 567 S C -1.204 173.445 174.600 0.082 0.000 1.157 567 S CA -0.492 57.719 58.200 0.018 0.000 0.826 567 S CB 1.425 64.612 63.200 -0.021 0.000 1.139 567 S HN 1.046 nan 8.310 nan 0.000 0.474 568 W N 2.799 124.050 121.300 -0.083 0.000 1.485 568 W HA 0.341 5.021 4.660 0.034 0.000 0.305 568 W C -2.549 173.938 176.519 -0.053 0.000 0.879 568 W CA -1.866 55.435 57.345 -0.074 0.000 1.822 568 W CB 1.345 30.752 29.460 -0.090 0.000 1.990 568 W HN 0.684 nan 8.180 nan 0.000 0.441 569 P HA -0.165 nan 4.420 nan 0.000 0.216 569 P C 0.425 177.782 177.300 0.096 0.000 1.150 569 P CA 1.400 64.541 63.100 0.068 0.000 0.837 569 P CB 0.341 32.045 31.700 0.007 0.000 0.786 570 N N 0.213 118.960 118.700 0.080 0.000 2.444 570 N HA 0.133 4.892 4.740 0.032 0.000 0.262 570 N C -1.705 173.941 175.510 0.226 0.000 0.974 570 N CA -2.551 50.557 53.050 0.097 0.000 0.933 570 N CB 1.399 39.899 38.487 0.022 0.000 1.137 570 N HN -0.091 nan 8.380 nan 0.000 0.498 571 P HA -0.094 nan 4.420 nan 0.000 0.226 571 P C 0.193 177.652 177.300 0.264 0.000 1.146 571 P CA 1.153 64.403 63.100 0.250 0.000 0.773 571 P CB 0.569 32.335 31.700 0.111 0.000 0.772 572 E N 0.070 120.384 120.200 0.190 0.000 2.250 572 E HA -0.047 4.322 4.350 0.032 0.000 0.192 572 E C 1.210 177.915 176.600 0.174 0.000 0.986 572 E CA -0.070 56.424 56.400 0.156 0.000 0.849 572 E CB -0.109 29.640 29.700 0.083 0.000 0.797 572 E HN 0.529 nan 8.360 nan 0.000 0.482 573 Q N 1.218 121.090 119.800 0.119 0.000 2.395 573 Q HA 0.033 4.392 4.340 0.032 0.000 0.271 573 Q C 0.483 176.546 176.000 0.105 0.000 1.026 573 Q CA 0.877 56.666 55.803 -0.024 0.000 0.900 573 Q CB 0.513 29.076 28.738 -0.291 0.000 1.266 573 Q HN -0.039 nan 8.270 nan 0.000 0.430 574 T N -0.139 114.437 114.554 0.036 0.000 3.054 574 T HA 0.365 4.734 4.350 0.032 0.000 0.255 574 T C 0.363 175.045 174.700 -0.030 0.000 1.035 574 T CA -0.300 61.926 62.100 0.211 0.000 0.941 574 T CB 0.197 69.213 68.868 0.246 0.000 1.026 574 T HN 0.447 nan 8.240 nan 0.000 0.533 575 L N 2.141 123.113 121.223 -0.419 0.000 2.388 575 L HA 0.569 4.928 4.340 0.032 0.000 0.264 575 L C -2.579 173.712 176.870 -0.964 0.000 0.998 575 L CA -2.827 51.722 54.840 -0.485 0.000 0.817 575 L CB 2.815 44.733 42.059 -0.236 0.000 1.338 575 L HN -0.129 nan 8.230 nan 0.000 0.414 576 P HA 0.093 nan 4.420 nan 0.000 0.274 576 P C -0.731 176.333 177.300 -0.394 0.000 1.237 576 P CA -0.218 62.496 63.100 -0.643 0.000 0.793 576 P CB 0.844 32.447 31.700 -0.162 0.000 0.977 577 T N 2.769 117.133 114.554 -0.316 0.000 2.771 577 T HA 0.433 4.802 4.350 0.032 0.000 0.291 577 T C 0.106 174.714 174.700 -0.152 0.000 0.954 577 T CA -0.268 61.709 62.100 -0.206 0.000 1.045 577 T CB 0.003 68.766 68.868 -0.176 0.000 0.917 577 T HN 0.191 nan 8.240 nan 0.000 0.484 578 L N 3.649 124.792 121.223 -0.133 0.000 2.322 578 L HA 0.619 4.978 4.340 0.032 0.000 0.281 578 L C 0.290 177.022 176.870 -0.230 0.000 1.014 578 L CA -0.763 53.963 54.840 -0.191 0.000 0.815 578 L CB 1.735 43.703 42.059 -0.152 0.000 1.247 578 L HN 0.607 nan 8.230 nan 0.000 0.421 579 E N 1.559 121.532 120.200 -0.379 0.000 2.423 579 E HA 0.579 4.948 4.350 0.032 0.000 0.269 579 E C -1.839 174.401 176.600 -0.599 0.000 0.948 579 E CA -0.835 55.392 56.400 -0.289 0.000 0.802 579 E CB 2.712 32.340 29.700 -0.121 0.000 1.339 579 E HN 0.287 nan 8.360 nan 0.000 0.445 580 Y N 0.244 120.561 120.300 0.028 0.000 2.442 580 Y HA 0.272 4.841 4.550 0.032 0.000 0.344 580 Y C -0.457 175.461 175.900 0.028 0.000 0.976 580 Y CA -0.814 57.313 58.100 0.044 0.000 1.040 580 Y CB 2.065 40.544 38.460 0.031 0.000 1.228 580 Y HN 0.409 nan 8.280 nan 0.000 0.451 581 E N 2.274 122.579 120.200 0.174 0.000 2.092 581 E HA 0.698 5.067 4.350 0.032 0.000 0.271 581 E C -1.029 175.651 176.600 0.134 0.000 0.919 581 E CA -0.753 55.716 56.400 0.116 0.000 0.760 581 E CB 0.838 30.588 29.700 0.084 0.000 1.106 581 E HN 0.780 nan 8.360 nan 0.000 0.408 582 A N 5.225 128.101 122.820 0.094 0.000 2.388 582 A HA 0.331 4.670 4.320 0.032 0.000 0.257 582 A C -0.209 177.420 177.584 0.075 0.000 1.095 582 A CA -0.401 51.680 52.037 0.074 0.000 0.791 582 A CB 0.333 19.352 19.000 0.031 0.000 1.029 582 A HN 0.746 nan 8.150 nan 0.000 0.489 583 L N 2.376 123.649 121.223 0.084 0.000 2.276 583 L HA 0.220 4.579 4.340 0.032 0.000 0.286 583 L C 0.048 176.956 176.870 0.063 0.000 1.061 583 L CA -0.588 54.304 54.840 0.087 0.000 0.807 583 L CB 0.956 43.085 42.059 0.117 0.000 1.177 583 L HN 0.669 nan 8.230 nan 0.000 0.429 584 D N 2.814 123.248 120.400 0.056 0.000 2.339 584 D HA 0.076 4.735 4.640 0.032 0.000 0.241 584 D C 0.961 177.290 176.300 0.050 0.000 1.183 584 D CA -0.210 53.816 54.000 0.043 0.000 0.859 584 D CB 1.875 42.696 40.800 0.035 0.000 1.067 584 D HN 0.242 nan 8.370 nan 0.000 0.484 585 V N 4.501 124.439 119.914 0.040 0.000 2.568 585 V HA -0.256 3.883 4.120 0.032 0.000 0.253 585 V C 1.976 178.097 176.094 0.045 0.000 1.072 585 V CA 1.555 63.880 62.300 0.042 0.000 1.084 585 V CB -0.655 31.176 31.823 0.013 0.000 0.676 585 V HN 0.611 nan 8.190 nan 0.000 0.469 586 N N -0.017 118.704 118.700 0.035 0.000 2.289 586 N HA -0.145 4.614 4.740 0.032 0.000 0.184 586 N C 1.344 176.878 175.510 0.041 0.000 1.016 586 N CA 0.922 53.992 53.050 0.033 0.000 0.872 586 N CB -0.034 38.467 38.487 0.024 0.000 0.973 586 N HN 0.608 nan 8.380 nan 0.000 0.433 587 E N 0.104 120.332 120.200 0.047 0.000 2.419 587 E HA 0.137 4.506 4.350 0.032 0.000 0.190 587 E C -0.324 176.320 176.600 0.074 0.000 1.040 587 E CA -0.010 56.419 56.400 0.050 0.000 0.900 587 E CB 0.335 30.058 29.700 0.038 0.000 1.054 587 E HN 0.348 nan 8.360 nan 0.000 0.462 588 M N 0.859 120.516 119.600 0.094 0.000 2.180 588 M HA 0.133 4.633 4.480 0.032 0.000 0.350 588 M C 1.044 177.436 176.300 0.154 0.000 1.125 588 M CA -0.039 55.346 55.300 0.141 0.000 1.031 588 M CB 1.705 34.405 32.600 0.166 0.000 1.623 588 M HN -0.038 nan 8.290 nan 0.000 0.451 589 E N 3.347 123.671 120.200 0.207 0.000 2.208 589 E HA 0.026 4.396 4.350 0.032 0.000 0.193 589 E C -0.262 176.483 176.600 0.241 0.000 0.988 589 E CA 0.814 57.341 56.400 0.212 0.000 0.828 589 E CB 0.457 30.308 29.700 0.251 0.000 0.763 589 E HN 0.595 nan 8.360 nan 0.000 0.478 590 I N 1.316 122.052 120.570 0.277 0.000 2.439 590 I HA 0.306 4.495 4.170 0.032 0.000 0.283 590 I C -0.297 176.036 176.117 0.360 0.000 1.023 590 I CA -0.894 60.579 61.300 0.289 0.000 1.100 590 I CB 1.712 39.868 38.000 0.260 0.000 1.238 590 I HN -0.036 nan 8.210 nan 0.000 0.445 591 A N 7.851 130.784 122.820 0.188 0.000 2.425 591 A HA 0.505 4.844 4.320 0.032 0.000 0.242 591 A C -2.403 175.006 177.584 -0.292 0.000 1.077 591 A CA -1.014 51.032 52.037 0.015 0.000 0.781 591 A CB -0.391 18.588 19.000 -0.034 0.000 1.020 591 A HN 0.407 nan 8.150 nan 0.000 0.494 592 P HA 0.310 nan 4.420 nan 0.000 0.265 592 P C 0.634 177.086 177.300 -1.414 0.000 1.187 592 P CA 1.149 63.164 63.100 -1.808 0.000 0.766 592 P CB 0.805 31.929 31.700 -0.960 0.000 0.820 593 G N 1.138 108.725 108.800 -2.022 0.000 2.635 593 G HA2 0.235 4.214 3.960 0.032 0.000 0.194 593 G HA3 0.235 4.214 3.960 0.032 0.000 0.194 593 G C -1.812 172.610 174.900 -0.798 0.000 1.198 593 G CA -0.284 44.215 45.100 -1.002 0.000 0.972 593 G HN 0.335 nan 8.290 nan 0.000 0.520 594 Y N 2.661 122.846 120.300 -0.191 0.000 2.359 594 Y HA 0.408 4.978 4.550 0.032 0.000 0.334 594 Y C 2.206 178.231 175.900 0.209 0.000 1.058 594 Y CA -0.461 57.674 58.100 0.059 0.000 1.244 594 Y CB 1.054 39.603 38.460 0.148 0.000 1.187 594 Y HN 0.561 nan 8.280 nan 0.000 0.510 595 R N 3.371 123.687 120.500 -0.307 0.000 2.280 595 R HA 0.155 4.514 4.340 0.032 0.000 0.207 595 R C 1.273 177.179 176.300 -0.655 0.000 1.043 595 R CA 0.985 56.865 56.100 -0.367 0.000 1.006 595 R CB -0.212 29.779 30.300 -0.515 0.000 0.885 595 R HN 0.995 nan 8.270 nan 0.000 0.467 596 G N 0.614 108.615 108.800 -1.333 0.000 2.399 596 G HA2 -0.325 3.654 3.960 0.032 0.000 0.216 596 G HA3 -0.325 3.654 3.960 0.032 0.000 0.216 596 G C 0.036 174.710 174.900 -0.377 0.000 1.096 596 G CA 0.183 44.855 45.100 -0.712 0.000 0.650 596 G HN 0.555 nan 8.290 nan 0.000 0.512 597 Y N 0.066 120.180 120.300 -0.310 0.000 2.420 597 Y HA 0.679 5.248 4.550 0.032 0.000 0.334 597 Y C 0.773 176.686 175.900 0.021 0.000 1.094 597 Y CA -0.817 57.240 58.100 -0.072 0.000 1.126 597 Y CB 1.665 40.084 38.460 -0.069 0.000 1.217 597 Y HN 1.861 nan 8.280 nan 0.000 0.462 598 G N 0.477 109.414 108.800 0.228 0.000 2.685 598 G HA2 0.289 4.268 3.960 0.032 0.000 0.387 598 G HA3 0.289 4.268 3.960 0.032 0.000 0.387 598 G C -0.537 174.510 174.900 0.244 0.000 1.324 598 G CA -0.610 44.608 45.100 0.198 0.000 0.878 598 G HN 1.557 nan 8.290 nan 0.000 0.527 599 A N 0.035 122.967 122.820 0.187 0.000 2.483 599 A HA 0.559 4.898 4.320 0.032 0.000 0.238 599 A C 0.869 178.558 177.584 0.176 0.000 1.070 599 A CA 1.070 53.195 52.037 0.147 0.000 0.770 599 A CB 0.181 19.239 19.000 0.097 0.000 1.008 599 A HN 0.801 nan 8.150 nan 0.000 0.497 600 K N 0.446 120.855 120.400 0.015 0.000 2.090 600 K HA 0.468 4.808 4.320 0.032 0.000 0.250 600 K C 1.094 177.637 176.600 -0.095 0.000 1.004 600 K CA 0.331 56.523 56.287 -0.159 0.000 0.919 600 K CB 0.649 32.920 32.500 -0.382 0.000 1.045 600 K HN 1.358 nan 8.250 nan 0.000 0.471 601 G N 1.233 109.941 108.800 -0.152 0.000 2.296 601 G HA2 -0.350 3.629 3.960 0.032 0.000 0.282 601 G HA3 -0.350 3.629 3.960 0.032 0.000 0.282 601 G C 0.242 175.015 174.900 -0.212 0.000 1.014 601 G CA 0.859 45.788 45.100 -0.286 0.000 0.812 601 G HN 0.884 nan 8.290 nan 0.000 0.508 602 N N -0.461 118.219 118.700 -0.033 0.000 2.346 602 N HA 0.321 5.081 4.740 0.032 0.000 0.225 602 N C -0.015 175.564 175.510 0.116 0.000 1.144 602 N CA -0.320 52.755 53.050 0.042 0.000 0.837 602 N CB 0.090 38.641 38.487 0.107 0.000 1.069 602 N HN 0.670 nan 8.380 nan 0.000 0.487 603 Y N -1.711 118.600 120.300 0.018 0.000 2.492 603 Y HA 0.513 5.082 4.550 0.032 0.000 0.346 603 Y C -0.857 175.040 175.900 -0.005 0.000 0.997 603 Y CA -1.357 56.748 58.100 0.009 0.000 1.025 603 Y CB 0.519 38.976 38.460 -0.005 0.000 1.263 603 Y HN -0.191 nan 8.280 nan 0.000 0.454 604 I N 3.784 124.448 120.570 0.157 0.000 2.347 604 I HA 0.106 4.295 4.170 0.032 0.000 0.294 604 I C 0.360 176.570 176.117 0.155 0.000 1.090 604 I CA -0.045 61.305 61.300 0.083 0.000 1.314 604 I CB 0.575 38.625 38.000 0.084 0.000 1.423 604 I HN 0.739 nan 8.210 nan 0.000 0.503 605 E N 6.398 126.663 120.200 0.109 0.000 2.392 605 E HA -0.020 4.349 4.350 0.032 0.000 0.264 605 E C -0.237 176.397 176.600 0.056 0.000 1.024 605 E CA -0.264 56.222 56.400 0.142 0.000 0.903 605 E CB 0.683 30.435 29.700 0.086 0.000 0.963 605 E HN 0.479 nan 8.360 nan 0.000 0.432 606 N N 5.199 123.916 118.700 0.029 0.000 2.419 606 N HA 0.150 4.909 4.740 0.032 0.000 0.277 606 N C -1.888 173.616 175.510 -0.010 0.000 1.006 606 N CA -2.043 51.006 53.050 -0.002 0.000 0.923 606 N CB 1.491 39.966 38.487 -0.020 0.000 1.140 606 N HN 0.321 nan 8.380 nan 0.000 0.488 607 P HA -0.172 nan 4.420 nan 0.000 0.217 607 P C 1.412 178.704 177.300 -0.013 0.000 1.151 607 P CA 0.960 64.053 63.100 -0.010 0.000 0.849 607 P CB 0.491 32.184 31.700 -0.011 0.000 0.787 608 L N -0.128 121.085 121.223 -0.016 0.000 2.131 608 L HA -0.097 4.263 4.340 0.032 0.000 0.210 608 L C 2.732 179.590 176.870 -0.021 0.000 1.092 608 L CA 1.703 56.535 54.840 -0.015 0.000 0.759 608 L CB -1.685 40.366 42.059 -0.014 0.000 0.903 608 L HN -0.052 nan 8.230 nan 0.000 0.435 609 S N -0.921 114.757 115.700 -0.036 0.000 2.368 609 S HA -0.135 4.354 4.470 0.032 0.000 0.225 609 S C 2.104 176.679 174.600 -0.043 0.000 1.030 609 S CA 1.302 59.464 58.200 -0.062 0.000 0.999 609 S CB -0.346 62.787 63.200 -0.112 0.000 0.844 609 S HN 0.230 nan 8.310 nan 0.000 0.459 610 V N 2.233 122.131 119.914 -0.026 0.000 2.343 610 V HA -0.182 3.958 4.120 0.032 0.000 0.247 610 V C 2.442 178.532 176.094 -0.007 0.000 1.051 610 V CA 1.689 63.981 62.300 -0.013 0.000 1.036 610 V CB -0.576 31.243 31.823 -0.007 0.000 0.654 610 V HN 0.432 nan 8.190 nan 0.000 0.451 611 K N 0.395 120.791 120.400 -0.006 0.000 2.009 611 K HA -0.275 4.065 4.320 0.032 0.000 0.210 611 K C 2.408 179.011 176.600 0.004 0.000 1.049 611 K CA 2.014 58.300 56.287 -0.001 0.000 0.929 611 K CB -0.175 32.324 32.500 -0.001 0.000 0.714 611 K HN 0.235 nan 8.250 nan 0.000 0.440 612 R N 1.330 121.831 120.500 0.003 0.000 2.091 612 R HA -0.184 4.175 4.340 0.032 0.000 0.238 612 R C 2.281 178.592 176.300 0.018 0.000 1.136 612 R CA 2.054 58.161 56.100 0.012 0.000 0.959 612 R CB -0.768 29.540 30.300 0.013 0.000 0.856 612 R HN 0.273 nan 8.270 nan 0.000 0.437 613 Q N 0.833 120.639 119.800 0.009 0.000 2.061 613 Q HA -0.172 4.187 4.340 0.032 0.000 0.204 613 Q C 1.694 177.707 176.000 0.022 0.000 0.984 613 Q CA 2.441 58.254 55.803 0.017 0.000 0.846 613 Q CB -0.196 28.544 28.738 0.004 0.000 0.902 613 Q HN 0.622 nan 8.270 nan 0.000 0.421 614 E N 0.017 120.226 120.200 0.015 0.000 2.077 614 E HA -0.232 4.137 4.350 0.032 0.000 0.193 614 E C 1.980 178.591 176.600 0.019 0.000 0.989 614 E CA 1.175 57.585 56.400 0.016 0.000 0.800 614 E CB -0.194 29.512 29.700 0.011 0.000 0.746 614 E HN 0.549 nan 8.360 nan 0.000 0.452 615 E N 0.756 120.968 120.200 0.019 0.000 2.118 615 E HA -0.208 4.161 4.350 0.032 0.000 0.195 615 E C 2.041 178.657 176.600 0.027 0.000 0.992 615 E CA 0.897 57.309 56.400 0.021 0.000 0.804 615 E CB 0.007 29.719 29.700 0.020 0.000 0.741 615 E HN 0.247 nan 8.360 nan 0.000 0.458 616 I N 1.240 121.830 120.570 0.033 0.000 2.163 616 I HA -0.249 3.940 4.170 0.032 0.000 0.240 616 I C 1.978 178.119 176.117 0.038 0.000 1.081 616 I CA 1.049 62.374 61.300 0.042 0.000 1.353 616 I CB -0.341 37.694 38.000 0.057 0.000 1.054 616 I HN 0.082 nan 8.210 nan 0.000 0.407 617 D N 1.106 121.527 120.400 0.036 0.000 2.158 617 D HA -0.240 4.419 4.640 0.032 0.000 0.197 617 D C 2.019 178.335 176.300 0.026 0.000 0.995 617 D CA 1.350 55.369 54.000 0.032 0.000 0.846 617 D CB -0.204 40.613 40.800 0.029 0.000 0.941 617 D HN 0.350 nan 8.370 nan 0.000 0.456 618 K N 0.818 121.232 120.400 0.023 0.000 1.985 618 K HA -0.109 4.230 4.320 0.032 0.000 0.210 618 K C 2.384 178.996 176.600 0.019 0.000 1.047 618 K CA 0.818 57.117 56.287 0.019 0.000 0.932 618 K CB -0.179 32.331 32.500 0.017 0.000 0.716 618 K HN 0.038 nan 8.250 nan 0.000 0.439 619 I N 1.285 121.868 120.570 0.022 0.000 2.194 619 I HA -0.345 3.845 4.170 0.032 0.000 0.246 619 I C 2.600 178.730 176.117 0.022 0.000 1.093 619 I CA 1.460 62.773 61.300 0.021 0.000 1.355 619 I CB -0.378 37.637 38.000 0.024 0.000 1.046 619 I HN 0.384 nan 8.210 nan 0.000 0.413 620 Q N 0.352 120.167 119.800 0.025 0.000 1.993 620 Q HA -0.171 4.189 4.340 0.032 0.000 0.202 620 Q C 2.485 178.497 176.000 0.020 0.000 0.984 620 Q CA 2.060 57.877 55.803 0.024 0.000 0.837 620 Q CB -0.195 28.561 28.738 0.030 0.000 0.902 620 Q HN 0.436 nan 8.270 nan 0.000 0.423 621 S N 1.176 116.888 115.700 0.020 0.000 2.369 621 S HA -0.245 4.244 4.470 0.032 0.000 0.225 621 S C 1.794 176.402 174.600 0.014 0.000 1.043 621 S CA 1.701 59.911 58.200 0.016 0.000 1.074 621 S CB -0.417 62.793 63.200 0.016 0.000 0.962 621 S HN 0.364 nan 8.310 nan 0.000 0.433 622 E N 0.916 121.124 120.200 0.014 0.000 2.033 622 E HA -0.171 4.198 4.350 0.032 0.000 0.199 622 E C 2.183 178.790 176.600 0.012 0.000 1.011 622 E CA 1.350 57.757 56.400 0.012 0.000 0.815 622 E CB -0.431 29.276 29.700 0.012 0.000 0.755 622 E HN 0.399 nan 8.360 nan 0.000 0.451 623 L N 0.697 121.928 121.223 0.013 0.000 2.083 623 L HA -0.195 4.164 4.340 0.032 0.000 0.209 623 L C 2.663 179.540 176.870 0.011 0.000 1.083 623 L CA 1.162 56.009 54.840 0.013 0.000 0.752 623 L CB -0.365 41.703 42.059 0.014 0.000 0.899 623 L HN 0.205 nan 8.230 nan 0.000 0.433 624 E N 0.360 120.567 120.200 0.012 0.000 2.106 624 E HA -0.212 4.157 4.350 0.032 0.000 0.192 624 E C 2.212 178.818 176.600 0.009 0.000 0.984 624 E CA 1.061 57.467 56.400 0.010 0.000 0.806 624 E CB 0.056 29.763 29.700 0.011 0.000 0.750 624 E HN 0.458 nan 8.360 nan 0.000 0.458 625 A N 0.920 123.745 122.820 0.010 0.000 1.968 625 A HA 0.054 4.393 4.320 0.032 0.000 0.217 625 A C 2.200 179.789 177.584 0.008 0.000 1.169 625 A CA 1.228 53.270 52.037 0.008 0.000 0.638 625 A CB -0.389 18.616 19.000 0.009 0.000 0.812 625 A HN 0.333 nan 8.150 nan 0.000 0.446 626 A N -0.830 121.995 122.820 0.008 0.000 2.261 626 A HA 0.412 4.751 4.320 0.032 0.000 0.208 626 A C 1.499 179.088 177.584 0.008 0.000 1.223 626 A CA 0.889 52.931 52.037 0.008 0.000 0.833 626 A CB -1.440 17.565 19.000 0.009 0.000 0.830 626 A HN 1.883 nan 8.150 nan 0.000 0.483 627 G N -0.313 108.492 108.800 0.008 0.000 2.351 627 G HA2 -0.245 3.734 3.960 0.032 0.000 0.297 627 G HA3 -0.245 3.734 3.960 0.032 0.000 0.297 627 G C -0.078 174.828 174.900 0.011 0.000 1.054 627 G CA 0.681 45.786 45.100 0.008 0.000 1.123 627 G HN 0.635 nan 8.290 nan 0.000 0.512 628 K N 0.305 120.712 120.400 0.011 0.000 2.156 628 K HA 0.558 4.897 4.320 0.032 0.000 0.254 628 K C 0.528 177.136 176.600 0.014 0.000 0.950 628 K CA -0.572 55.725 56.287 0.015 0.000 0.849 628 K CB 0.939 33.449 32.500 0.016 0.000 1.100 628 K HN 0.383 nan 8.250 nan 0.000 0.434 629 D N 0.970 121.385 120.400 0.024 0.000 2.377 629 D HA 0.068 4.727 4.640 0.032 0.000 0.245 629 D C 0.804 177.090 176.300 -0.023 0.000 1.196 629 D CA -0.256 53.753 54.000 0.014 0.000 0.962 629 D CB 0.612 41.454 40.800 0.069 0.000 1.127 629 D HN 0.598 nan 8.370 nan 0.000 0.471 630 R N 0.011 120.444 120.500 -0.111 0.000 2.159 630 R HA -0.203 4.156 4.340 0.032 0.000 0.237 630 R C 1.250 177.445 176.300 -0.176 0.000 1.131 630 R CA 1.043 57.044 56.100 -0.165 0.000 0.982 630 R CB -0.728 29.430 30.300 -0.237 0.000 0.868 630 R HN 0.519 nan 8.270 nan 0.000 0.453 631 H N 1.174 120.249 119.070 0.008 0.000 2.333 631 H HA 0.092 4.667 4.556 0.032 0.000 0.302 631 H C 2.331 177.659 175.328 0.000 0.000 1.075 631 H CA 1.657 57.708 56.048 0.005 0.000 1.348 631 H CB -0.267 29.496 29.762 0.001 0.000 1.393 631 H HN 0.420 nan 8.280 nan 0.000 0.509 632 A N 1.209 124.100 122.820 0.119 0.000 1.933 632 A HA -0.085 4.254 4.320 0.032 0.000 0.218 632 A C 2.641 180.247 177.584 0.037 0.000 1.175 632 A CA 1.005 53.079 52.037 0.061 0.000 0.628 632 A CB -0.746 18.282 19.000 0.047 0.000 0.814 632 A HN 0.269 nan 8.150 nan 0.000 0.444 633 I N -0.813 119.772 120.570 0.025 0.000 2.252 633 I HA -0.252 3.938 4.170 0.032 0.000 0.245 633 I C 2.808 178.937 176.117 0.019 0.000 1.102 633 I CA 1.454 62.764 61.300 0.017 0.000 1.385 633 I CB -0.337 37.666 38.000 0.006 0.000 1.064 633 I HN 0.395 nan 8.210 nan 0.000 0.414 634 Q N 1.522 121.331 119.800 0.016 0.000 2.061 634 Q HA -0.250 4.109 4.340 0.032 0.000 0.204 634 Q C 1.935 177.955 176.000 0.033 0.000 0.984 634 Q CA 1.912 57.724 55.803 0.014 0.000 0.846 634 Q CB -0.149 28.600 28.738 0.017 0.000 0.902 634 Q HN 0.560 nan 8.270 nan 0.000 0.421 635 E N -0.076 120.147 120.200 0.038 0.000 2.118 635 E HA -0.175 4.194 4.350 0.032 0.000 0.195 635 E C 1.860 178.470 176.600 0.016 0.000 0.992 635 E CA 1.071 57.483 56.400 0.020 0.000 0.804 635 E CB -0.144 29.557 29.700 0.002 0.000 0.741 635 E HN 0.443 nan 8.360 nan 0.000 0.458 636 A N 0.895 123.727 122.820 0.019 0.000 1.969 636 A HA -0.096 4.243 4.320 0.032 0.000 0.218 636 A C 2.131 179.729 177.584 0.023 0.000 1.169 636 A CA 0.867 52.915 52.037 0.018 0.000 0.635 636 A CB -0.329 18.682 19.000 0.018 0.000 0.810 636 A HN 0.107 nan 8.150 nan 0.000 0.445 637 L N -2.439 118.801 121.223 0.028 0.000 2.102 637 L HA 0.232 4.592 4.340 0.032 0.000 0.202 637 L C 1.277 178.172 176.870 0.040 0.000 1.076 637 L CA 0.799 55.662 54.840 0.037 0.000 0.761 637 L CB 0.036 42.122 42.059 0.045 0.000 0.921 637 L HN 0.506 nan 8.230 nan 0.000 0.444 638 M N 1.107 120.729 119.600 0.037 0.000 2.400 638 M HA 0.302 4.801 4.480 0.032 0.000 0.192 638 M C -2.843 173.501 176.300 0.072 0.000 0.977 638 M CA -1.432 53.894 55.300 0.043 0.000 0.965 638 M CB 1.894 34.519 32.600 0.042 0.000 2.816 638 M HN -0.292 nan 8.290 nan 0.000 0.413 639 P HA 0.235 nan 4.420 nan 0.000 0.271 639 P C -1.832 175.511 177.300 0.072 0.000 1.216 639 P CA 0.311 63.428 63.100 0.028 0.000 0.776 639 P CB 0.337 32.022 31.700 -0.026 0.000 0.881 640 Y N -0.953 119.297 120.300 -0.083 0.000 2.605 640 Y HA 0.790 5.359 4.550 0.032 0.000 0.343 640 Y C -0.379 175.484 175.900 -0.062 0.000 1.036 640 Y CA -1.838 56.199 58.100 -0.104 0.000 1.065 640 Y CB 0.841 39.239 38.460 -0.103 0.000 1.288 640 Y HN 0.187 nan 8.280 nan 0.000 0.481 641 E N 1.034 121.252 120.200 0.029 0.000 2.222 641 E HA 0.742 5.111 4.350 0.032 0.000 0.272 641 E C -1.638 175.139 176.600 0.295 0.000 0.982 641 E CA -0.568 55.875 56.400 0.073 0.000 0.842 641 E CB 1.503 31.252 29.700 0.081 0.000 1.144 641 E HN 0.738 nan 8.360 nan 0.000 0.397 642 L N 3.323 124.708 121.223 0.270 0.000 2.505 642 L HA 0.441 4.800 4.340 0.032 0.000 0.259 642 L C -2.387 174.632 176.870 0.249 0.000 0.952 642 L CA -2.168 52.868 54.840 0.327 0.000 0.840 642 L CB 2.323 44.523 42.059 0.235 0.000 1.358 642 L HN 0.475 nan 8.230 nan 0.000 0.409 643 P HA 0.071 nan 4.420 nan 0.000 0.267 643 P C 0.279 177.574 177.300 -0.008 0.000 1.200 643 P CA 0.019 63.104 63.100 -0.025 0.000 0.772 643 P CB 0.936 32.514 31.700 -0.203 0.000 0.855 644 A N 3.960 126.756 122.820 -0.040 0.000 1.903 644 A HA -0.300 4.039 4.320 0.032 0.000 0.219 644 A C 2.043 179.554 177.584 -0.121 0.000 1.191 644 A CA 2.260 54.264 52.037 -0.055 0.000 0.638 644 A CB -1.272 17.697 19.000 -0.052 0.000 0.823 644 A HN 0.631 nan 8.150 nan 0.000 0.451 645 K N -2.128 118.119 120.400 -0.255 0.000 2.286 645 K HA -0.184 4.155 4.320 0.032 0.000 0.203 645 K C 0.384 176.692 176.600 -0.486 0.000 1.045 645 K CA 1.628 57.652 56.287 -0.438 0.000 0.935 645 K CB -0.217 31.870 32.500 -0.688 0.000 0.737 645 K HN 0.607 nan 8.250 nan 0.000 0.460 646 Y N -0.531 119.769 120.300 -0.000 0.000 2.660 646 Y HA 0.243 4.812 4.550 0.032 0.000 0.254 646 Y C 1.139 177.051 175.900 0.020 0.000 1.176 646 Y CA -0.484 57.625 58.100 0.015 0.000 1.195 646 Y CB 0.495 38.978 38.460 0.037 0.000 1.190 646 Y HN -0.090 nan 8.280 nan 0.000 0.535 647 K N 1.253 121.707 120.400 0.091 0.000 2.288 647 K HA 0.168 4.507 4.320 0.032 0.000 0.201 647 K C 1.095 177.706 176.600 0.019 0.000 1.048 647 K CA 0.479 56.792 56.287 0.044 0.000 0.956 647 K CB -0.022 32.476 32.500 -0.003 0.000 0.746 647 K HN 0.252 nan 8.250 nan 0.000 0.461 648 A N 1.155 123.990 122.820 0.025 0.000 2.448 648 A HA 0.127 4.466 4.320 0.032 0.000 0.239 648 A C -0.214 177.372 177.584 0.003 0.000 1.080 648 A CA 0.026 52.064 52.037 0.002 0.000 0.779 648 A CB 0.191 19.195 19.000 0.008 0.000 1.026 648 A HN 0.344 nan 8.150 nan 0.000 0.499 649 R N 0.552 121.033 120.500 -0.032 0.000 2.543 649 R HA 0.233 4.592 4.340 0.032 0.000 0.268 649 R C -0.722 175.576 176.300 -0.002 0.000 1.067 649 R CA -0.654 55.425 56.100 -0.034 0.000 1.142 649 R CB 0.420 30.657 30.300 -0.106 0.000 1.110 649 R HN 0.755 nan 8.270 nan 0.000 0.549 650 N N 2.163 120.872 118.700 0.016 0.000 2.457 650 N HA 0.022 4.781 4.740 0.032 0.000 0.250 650 N C -0.634 174.884 175.510 0.012 0.000 0.982 650 N CA -0.214 52.843 53.050 0.011 0.000 0.941 650 N CB 1.484 39.977 38.487 0.010 0.000 1.120 650 N HN 0.543 nan 8.380 nan 0.000 0.505 651 E N 2.724 122.925 120.200 0.003 0.000 2.384 651 E HA 0.067 4.436 4.350 0.032 0.000 0.266 651 E C -0.533 176.068 176.600 0.002 0.000 1.012 651 E CA 0.107 56.509 56.400 0.003 0.000 0.901 651 E CB 0.770 30.469 29.700 -0.002 0.000 0.967 651 E HN 0.371 nan 8.360 nan 0.000 0.435 652 R N 2.734 123.238 120.500 0.006 0.000 2.867 652 R HA 0.310 4.670 4.340 0.032 0.000 0.268 652 R C -1.011 175.292 176.300 0.005 0.000 1.014 652 R CA -1.264 54.839 56.100 0.006 0.000 0.946 652 R CB 0.935 31.242 30.300 0.012 0.000 1.208 652 R HN 0.465 nan 8.270 nan 0.000 0.477 653 L N 1.657 122.889 121.223 0.014 0.000 2.597 653 L HA 0.169 4.528 4.340 0.032 0.000 0.271 653 L C 0.925 177.791 176.870 -0.008 0.000 1.157 653 L CA 1.868 56.721 54.840 0.022 0.000 0.928 653 L CB 0.195 42.303 42.059 0.081 0.000 1.216 653 L HN 0.994 nan 8.230 nan 0.000 0.481 654 G N 2.335 111.105 108.800 -0.049 0.000 2.284 654 G HA2 -0.201 3.779 3.960 0.032 0.000 0.201 654 G HA3 -0.201 3.779 3.960 0.032 0.000 0.201 654 G C 0.220 175.091 174.900 -0.048 0.000 0.998 654 G CA -0.074 44.982 45.100 -0.073 0.000 0.651 654 G HN 0.576 nan 8.290 nan 0.000 0.489 655 D N 1.529 121.914 120.400 -0.025 0.000 2.346 655 D HA 0.553 5.212 4.640 0.032 0.000 0.236 655 D C 0.785 177.072 176.300 -0.022 0.000 1.259 655 D CA 1.641 55.634 54.000 -0.012 0.000 0.898 655 D CB 0.819 41.619 40.800 0.000 0.000 1.178 655 D HN 1.159 nan 8.370 nan 0.000 0.457 656 K N 0.000 120.391 120.400 -0.014 0.000 2.780 656 K HA 0.000 4.339 4.320 0.032 0.000 0.191 656 K CA 0.000 nan 56.287 nan 0.000 0.838 656 K CB 0.000 nan 32.500 nan 0.000 1.064 656 K HN 0.000 nan 8.250 nan 0.000 0.543