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 1e7p_1_G 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 ERLGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 3.172 123.564 120.400 -0.013 0.000 2.263 2 K HA 0.752 5.072 4.320 0.000 0.000 0.272 2 K C -1.759 174.806 176.600 -0.058 0.000 1.033 2 K CA -0.324 55.943 56.287 -0.034 0.000 0.884 2 K CB 1.568 34.051 32.500 -0.027 0.000 1.107 2 K HN 0.476 nan 8.250 nan 0.000 0.460 3 V N 3.942 123.808 119.914 -0.080 0.000 2.709 3 V HA 0.400 4.520 4.120 0.000 0.000 0.308 3 V C -0.909 175.087 176.094 -0.163 0.000 1.062 3 V CA -0.860 61.374 62.300 -0.110 0.000 0.901 3 V CB 1.944 33.736 31.823 -0.051 0.000 1.003 3 V HN 0.712 nan 8.190 nan 0.000 0.425 4 Q N 2.295 121.922 119.800 -0.290 0.000 2.304 4 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 4 Q C -2.004 173.905 176.000 -0.152 0.000 1.035 4 Q CA -0.617 55.013 55.803 -0.289 0.000 0.781 4 Q CB 2.651 31.056 28.738 -0.556 0.000 1.261 4 Q HN 0.779 nan 8.270 nan 0.000 0.444 5 Y N 2.672 122.892 120.300 -0.134 0.000 2.496 5 Y HA 0.701 5.251 4.550 0.000 0.000 0.331 5 Y C -0.731 175.153 175.900 -0.027 0.000 1.140 5 Y CA -0.480 57.580 58.100 -0.067 0.000 1.166 5 Y CB 1.197 39.619 38.460 -0.063 0.000 1.249 5 Y HN 0.845 nan 8.280 nan 0.000 0.479 6 C N 2.637 121.311 119.300 -1.043 0.000 3.284 6 C HA 0.323 4.783 4.460 0.000 0.000 0.338 6 C C 0.257 174.665 174.990 -0.968 0.000 1.237 6 C CA -0.883 57.710 59.018 -0.708 0.000 1.276 6 C CB 1.258 28.849 27.740 -0.248 0.000 1.601 6 C HN 0.874 nan 8.230 nan 0.000 0.494 7 D N 1.468 121.575 120.400 -0.489 0.000 2.178 7 D HA 0.030 4.670 4.640 0.000 0.000 0.201 7 D C 0.972 177.100 176.300 -0.288 0.000 0.980 7 D CA 2.190 56.006 54.000 -0.307 0.000 0.842 7 D CB 0.155 40.873 40.800 -0.135 0.000 0.948 7 D HN 1.019 nan 8.370 nan 0.000 0.472 8 S N -0.459 115.097 115.700 -0.239 0.000 2.680 8 S HA 0.348 4.818 4.470 0.000 0.000 0.262 8 S C -0.524 174.075 174.600 -0.002 0.000 1.138 8 S CA -0.954 57.140 58.200 -0.176 0.000 1.072 8 S CB 0.902 63.900 63.200 -0.337 0.000 1.097 8 S HN 0.086 nan 8.310 nan 0.000 0.468 9 L N 2.676 123.938 121.223 0.066 0.000 2.475 9 L HA 0.669 5.009 4.340 0.000 0.000 0.250 9 L C -0.759 176.188 176.870 0.128 0.000 1.224 9 L CA -0.469 54.417 54.840 0.077 0.000 0.821 9 L CB 1.085 43.189 42.059 0.075 0.000 1.141 9 L HN 0.680 nan 8.230 nan 0.000 0.494 10 V N 3.599 123.531 119.914 0.031 0.000 2.881 10 V HA 0.166 4.287 4.120 0.000 0.000 0.254 10 V C -0.096 175.962 176.094 -0.059 0.000 0.880 10 V CA -0.408 61.883 62.300 -0.014 0.000 0.926 10 V CB 1.022 32.841 31.823 -0.006 0.000 1.033 10 V HN 0.479 nan 8.190 nan 0.000 0.501 11 I N 4.061 124.592 120.570 -0.066 0.000 2.593 11 I HA 0.450 4.620 4.170 0.000 0.000 0.304 11 I C 1.050 177.125 176.117 -0.071 0.000 1.176 11 I CA 0.866 62.121 61.300 -0.076 0.000 1.533 11 I CB 0.077 38.041 38.000 -0.061 0.000 1.492 11 I HN 0.761 nan 8.210 nan 0.000 0.704 12 G N 3.663 112.421 108.800 -0.070 0.000 2.492 12 G HA2 0.006 3.966 3.960 0.000 0.000 0.283 12 G HA3 0.006 3.966 3.960 0.000 0.000 0.283 12 G C 0.206 175.073 174.900 -0.055 0.000 1.274 12 G CA -0.586 44.479 45.100 -0.058 0.000 1.215 12 G HN 0.772 nan 8.290 nan 0.000 0.598 13 G N 0.606 109.374 108.800 -0.053 0.000 3.375 13 G HA2 0.515 4.475 3.960 0.000 0.000 0.247 13 G HA3 0.515 4.475 3.960 0.000 0.000 0.247 13 G C 1.224 176.100 174.900 -0.041 0.000 1.343 13 G CA 1.045 46.114 45.100 -0.051 0.000 1.368 13 G HN 1.145 nan 8.290 nan 0.000 0.549 14 G N -0.204 108.577 108.800 -0.031 0.000 2.421 14 G HA2 0.080 4.040 3.960 0.000 0.000 0.238 14 G HA3 0.080 4.040 3.960 0.000 0.000 0.238 14 G C 1.095 175.988 174.900 -0.011 0.000 1.544 14 G CA -0.133 44.959 45.100 -0.013 0.000 1.044 14 G HN 0.284 nan 8.290 nan 0.000 0.537 15 L N -0.861 120.364 121.223 0.003 0.000 2.253 15 L HA 0.220 4.561 4.340 0.000 0.000 0.205 15 L C 3.030 179.908 176.870 0.014 0.000 1.078 15 L CA 1.287 56.136 54.840 0.016 0.000 0.805 15 L CB -0.199 41.877 42.059 0.030 0.000 0.963 15 L HN 0.516 nan 8.230 nan 0.000 0.459 16 A N -0.285 122.533 122.820 -0.003 0.000 1.874 16 A HA -0.006 4.315 4.320 0.000 0.000 0.214 16 A C 2.226 179.784 177.584 -0.043 0.000 1.189 16 A CA 1.131 53.153 52.037 -0.025 0.000 0.615 16 A CB -1.235 17.738 19.000 -0.045 0.000 0.830 16 A HN 0.444 nan 8.150 nan 0.000 0.443 17 G N 0.086 108.855 108.800 -0.050 0.000 2.469 17 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 17 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 17 G C 1.529 176.404 174.900 -0.041 0.000 1.136 17 G CA 1.207 46.270 45.100 -0.063 0.000 0.759 17 G HN 0.423 nan 8.290 nan 0.000 0.562 18 L N -0.642 120.566 121.223 -0.026 0.000 2.044 18 L HA 0.051 4.391 4.340 0.000 0.000 0.205 18 L C 2.893 179.769 176.870 0.011 0.000 1.075 18 L CA 1.029 55.858 54.840 -0.018 0.000 0.747 18 L CB -0.385 41.658 42.059 -0.028 0.000 0.903 18 L HN 0.141 nan 8.230 nan 0.000 0.435 19 R N 0.942 121.464 120.500 0.037 0.000 2.096 19 R HA -0.181 4.159 4.340 0.000 0.000 0.240 19 R C 2.255 178.595 176.300 0.067 0.000 1.139 19 R CA 1.885 58.037 56.100 0.088 0.000 0.952 19 R CB -0.757 29.594 30.300 0.084 0.000 0.854 19 R HN 0.328 nan 8.270 nan 0.000 0.436 20 A N 0.285 123.117 122.820 0.019 0.000 1.873 20 A HA -0.157 4.163 4.320 0.000 0.000 0.218 20 A C 2.390 180.014 177.584 0.068 0.000 1.193 20 A CA 2.236 54.286 52.037 0.021 0.000 0.629 20 A CB -1.349 17.619 19.000 -0.053 0.000 0.826 20 A HN 0.525 nan 8.150 nan 0.000 0.447 21 A N -0.936 121.912 122.820 0.047 0.000 2.131 21 A HA 0.070 4.390 4.320 0.000 0.000 0.220 21 A C 2.105 179.713 177.584 0.039 0.000 1.158 21 A CA 1.693 53.760 52.037 0.050 0.000 0.665 21 A CB -0.667 18.343 19.000 0.016 0.000 0.795 21 A HN 0.412 nan 8.150 nan 0.000 0.460 22 V N -0.750 119.193 119.914 0.049 0.000 2.488 22 V HA -0.118 4.003 4.120 0.000 0.000 0.246 22 V C 2.859 179.007 176.094 0.089 0.000 1.046 22 V CA 1.607 63.940 62.300 0.055 0.000 1.053 22 V CB -0.858 31.017 31.823 0.087 0.000 0.679 22 V HN 0.563 nan 8.190 nan 0.000 0.458 23 A N 0.497 123.385 122.820 0.113 0.000 2.168 23 A HA -0.102 4.219 4.320 0.000 0.000 0.215 23 A C 2.331 179.960 177.584 0.076 0.000 1.152 23 A CA 1.842 53.950 52.037 0.118 0.000 0.716 23 A CB -0.541 18.545 19.000 0.144 0.000 0.794 23 A HN 0.645 nan 8.150 nan 0.000 0.465 24 T N -3.715 110.875 114.554 0.059 0.000 2.988 24 T HA -0.031 4.319 4.350 0.000 0.000 0.240 24 T C 1.900 176.597 174.700 -0.004 0.000 1.014 24 T CA 1.057 63.165 62.100 0.014 0.000 1.155 24 T CB -0.370 68.498 68.868 0.001 0.000 0.872 24 T HN 0.233 nan 8.240 nan 0.000 0.440 25 Q N 2.187 121.989 119.800 0.003 0.000 2.226 25 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 25 Q C 2.231 178.230 176.000 -0.002 0.000 0.975 25 Q CA 1.824 57.622 55.803 -0.008 0.000 0.866 25 Q CB -0.646 28.085 28.738 -0.012 0.000 0.915 25 Q HN 0.901 nan 8.270 nan 0.000 0.440 26 Q N 0.020 119.829 119.800 0.015 0.000 2.488 26 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 26 Q C 0.148 176.158 176.000 0.015 0.000 0.967 26 Q CA 1.028 56.845 55.803 0.023 0.000 0.926 26 Q CB -0.048 28.722 28.738 0.053 0.000 0.992 26 Q HN 0.310 nan 8.270 nan 0.000 0.506 27 K N -0.975 119.428 120.400 0.005 0.000 2.934 27 K HA 0.460 4.781 4.320 0.000 0.000 0.210 27 K C 0.511 177.102 176.600 -0.015 0.000 1.122 27 K CA -0.043 56.242 56.287 -0.003 0.000 1.033 27 K CB 0.851 33.349 32.500 -0.003 0.000 0.779 27 K HN 0.179 nan 8.250 nan 0.000 0.459 28 G N 1.232 110.023 108.800 -0.015 0.000 2.320 28 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 28 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 28 G C 0.156 175.039 174.900 -0.028 0.000 1.033 28 G CA -0.079 45.010 45.100 -0.019 0.000 0.620 28 G HN 0.297 nan 8.290 nan 0.000 0.517 29 L N 2.952 124.149 121.223 -0.043 0.000 2.530 29 L HA 0.342 4.682 4.340 0.000 0.000 0.273 29 L C 1.261 178.096 176.870 -0.057 0.000 1.141 29 L CA 0.472 55.273 54.840 -0.066 0.000 0.905 29 L CB 0.622 42.616 42.059 -0.108 0.000 1.202 29 L HN 0.523 nan 8.230 nan 0.000 0.473 30 S N 1.934 117.603 115.700 -0.051 0.000 2.481 30 S HA 0.276 4.746 4.470 0.000 0.000 0.282 30 S C 0.258 174.814 174.600 -0.072 0.000 1.243 30 S CA -0.716 57.458 58.200 -0.044 0.000 1.078 30 S CB 0.693 63.879 63.200 -0.023 0.000 0.916 30 S HN 0.706 nan 8.310 nan 0.000 0.495 31 T N 1.440 115.965 114.554 -0.048 0.000 2.924 31 T HA 0.764 5.114 4.350 0.000 0.000 0.291 31 T C -0.285 174.404 174.700 -0.018 0.000 1.045 31 T CA -0.988 61.088 62.100 -0.039 0.000 1.015 31 T CB 0.872 69.731 68.868 -0.014 0.000 1.103 31 T HN 0.639 nan 8.240 nan 0.000 0.496 32 I N 0.659 121.226 120.570 -0.005 0.000 3.067 32 I HA 0.694 4.864 4.170 0.000 0.000 0.312 32 I C -1.044 175.061 176.117 -0.020 0.000 1.073 32 I CA -1.541 59.762 61.300 0.006 0.000 1.016 32 I CB 2.613 40.648 38.000 0.059 0.000 1.227 32 I HN 0.480 nan 8.210 nan 0.000 0.456 33 V N 4.537 124.422 119.914 -0.048 0.000 2.637 33 V HA 0.282 4.402 4.120 0.000 0.000 0.274 33 V C -0.158 175.875 176.094 -0.102 0.000 1.004 33 V CA -0.477 61.783 62.300 -0.067 0.000 0.894 33 V CB 1.317 33.108 31.823 -0.053 0.000 1.046 33 V HN 0.447 nan 8.190 nan 0.000 0.467 34 L N 2.383 123.517 121.223 -0.148 0.000 2.466 34 L HA 0.765 5.105 4.340 0.000 0.000 0.257 34 L C 0.507 177.311 176.870 -0.109 0.000 1.189 34 L CA 0.190 54.924 54.840 -0.176 0.000 0.813 34 L CB 1.389 43.297 42.059 -0.251 0.000 1.118 34 L HN 0.708 nan 8.230 nan 0.000 0.471 35 S N -0.520 115.125 115.700 -0.091 0.000 2.602 35 S HA 0.277 4.747 4.470 0.000 0.000 0.301 35 S C 0.365 174.940 174.600 -0.043 0.000 1.091 35 S CA -0.745 57.419 58.200 -0.060 0.000 0.895 35 S CB 0.724 63.890 63.200 -0.057 0.000 1.090 35 S HN 0.577 nan 8.310 nan 0.000 0.449 36 L N 2.716 123.922 121.223 -0.029 0.000 1.970 36 L HA 0.005 4.346 4.340 0.000 0.000 0.212 36 L C 0.706 177.568 176.870 -0.014 0.000 1.071 36 L CA 1.611 56.443 54.840 -0.014 0.000 0.751 36 L CB -0.583 41.471 42.059 -0.009 0.000 0.889 36 L HN 0.735 nan 8.230 nan 0.000 0.432 37 I N -4.384 116.176 120.570 -0.017 0.000 2.740 37 I HA 0.460 4.630 4.170 0.000 0.000 0.303 37 I C -2.611 173.489 176.117 -0.028 0.000 1.044 37 I CA -3.225 58.066 61.300 -0.016 0.000 1.064 37 I CB 0.418 38.414 38.000 -0.006 0.000 1.249 37 I HN -0.200 nan 8.210 nan 0.000 0.433 38 P HA -0.129 nan 4.420 nan 0.000 0.261 38 P C 1.247 178.508 177.300 -0.066 0.000 1.158 38 P CA 0.221 63.289 63.100 -0.054 0.000 0.758 38 P CB 0.573 32.240 31.700 -0.056 0.000 0.763 39 V N 3.389 123.252 119.914 -0.085 0.000 2.233 39 V HA -0.347 3.773 4.120 0.000 0.000 0.252 39 V C 1.980 178.006 176.094 -0.113 0.000 1.063 39 V CA 2.377 64.621 62.300 -0.093 0.000 1.032 39 V CB -1.981 29.777 31.823 -0.108 0.000 0.645 39 V HN 0.556 nan 8.190 nan 0.000 0.446 40 K N 0.641 120.918 120.400 -0.206 0.000 2.589 40 K HA -0.087 4.234 4.320 0.000 0.000 0.195 40 K C 1.708 178.272 176.600 -0.060 0.000 1.040 40 K CA 1.354 57.468 56.287 -0.289 0.000 0.950 40 K CB -0.451 31.589 32.500 -0.766 0.000 0.781 40 K HN 0.540 nan 8.250 nan 0.000 0.486 41 R N 0.852 121.337 120.500 -0.025 0.000 2.509 41 R HA 0.182 4.522 4.340 0.000 0.000 0.300 41 R C 0.017 176.342 176.300 0.043 0.000 0.985 41 R CA -0.232 55.890 56.100 0.037 0.000 1.092 41 R CB 0.667 30.980 30.300 0.022 0.000 1.237 41 R HN 0.027 nan 8.270 nan 0.000 0.546 42 S N 0.114 115.831 115.700 0.028 0.000 2.680 42 S HA -0.107 4.363 4.470 0.000 0.000 0.249 42 S C 0.996 175.649 174.600 0.088 0.000 1.358 42 S CA 0.019 58.246 58.200 0.046 0.000 0.963 42 S CB 0.302 63.517 63.200 0.024 0.000 0.984 42 S HN 0.401 nan 8.310 nan 0.000 0.584 43 H N -0.102 118.967 119.070 -0.002 0.000 2.551 43 H HA 0.244 4.800 4.556 0.000 0.000 0.266 43 H C 1.851 177.186 175.328 0.011 0.000 0.964 43 H CA 1.105 57.152 56.048 -0.002 0.000 1.180 43 H CB -0.227 29.521 29.762 -0.023 0.000 1.408 43 H HN 0.357 nan 8.280 nan 0.000 0.563 44 S N -0.060 115.611 115.700 -0.049 0.000 2.368 44 S HA -0.140 4.331 4.470 0.000 0.000 0.224 44 S C 2.438 176.987 174.600 -0.085 0.000 1.029 44 S CA 0.796 58.953 58.200 -0.072 0.000 0.988 44 S CB -0.504 62.694 63.200 -0.003 0.000 0.838 44 S HN 0.656 nan 8.310 nan 0.000 0.462 45 A N 1.697 124.501 122.820 -0.027 0.000 1.940 45 A HA -0.106 4.214 4.320 0.000 0.000 0.221 45 A C 2.005 179.577 177.584 -0.020 0.000 1.190 45 A CA 1.779 53.835 52.037 0.030 0.000 0.647 45 A CB -0.976 18.099 19.000 0.125 0.000 0.821 45 A HN 0.570 nan 8.150 nan 0.000 0.457 46 A N -0.757 121.981 122.820 -0.137 0.000 2.223 46 A HA 0.538 4.859 4.320 0.000 0.000 0.222 46 A C 0.910 178.393 177.584 -0.168 0.000 1.317 46 A CA 0.545 52.479 52.037 -0.172 0.000 0.985 46 A CB -1.292 17.555 19.000 -0.254 0.000 0.858 46 A HN 1.063 nan 8.150 nan 0.000 0.496 47 A N -0.188 122.564 122.820 -0.112 0.000 2.362 47 A HA 0.509 4.829 4.320 0.000 0.000 0.276 47 A C 0.940 178.498 177.584 -0.043 0.000 1.153 47 A CA -0.473 51.524 52.037 -0.066 0.000 0.813 47 A CB 0.358 19.335 19.000 -0.039 0.000 1.081 47 A HN 0.510 nan 8.150 nan 0.000 0.507 48 Q N 2.742 122.525 119.800 -0.029 0.000 2.010 48 Q HA 0.070 4.410 4.340 0.000 0.000 0.215 48 Q C 2.173 178.176 176.000 0.005 0.000 0.984 48 Q CA 1.009 56.801 55.803 -0.018 0.000 0.853 48 Q CB -1.008 27.716 28.738 -0.023 0.000 0.922 48 Q HN 0.892 nan 8.270 nan 0.000 0.478 49 G N 0.639 109.482 108.800 0.071 0.000 2.875 49 G HA2 -0.121 3.839 3.960 0.000 0.000 0.227 49 G HA3 -0.121 3.839 3.960 0.000 0.000 0.227 49 G C 0.643 175.428 174.900 -0.190 0.000 1.259 49 G CA 1.661 46.765 45.100 0.006 0.000 0.780 49 G HN 0.676 nan 8.290 nan 0.000 0.685 50 G N -2.384 106.267 108.800 -0.248 0.000 2.323 50 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 50 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 50 G C -1.177 173.681 174.900 -0.071 0.000 1.278 50 G CA 0.005 45.045 45.100 -0.100 0.000 0.860 50 G HN 0.705 nan 8.290 nan 0.000 0.504 51 M N 0.834 120.473 119.600 0.065 0.000 2.294 51 M HA 0.623 5.103 4.480 0.000 0.000 0.335 51 M C -0.426 175.891 176.300 0.028 0.000 1.079 51 M CA -0.645 54.711 55.300 0.094 0.000 0.982 51 M CB 1.882 34.622 32.600 0.233 0.000 1.651 51 M HN 0.601 nan 8.290 nan 0.000 0.437 52 Q N 3.325 123.158 119.800 0.055 0.000 2.314 52 Q HA 0.711 5.052 4.340 0.000 0.000 0.259 52 Q C -1.792 174.277 176.000 0.116 0.000 0.951 52 Q CA -0.442 55.381 55.803 0.033 0.000 0.909 52 Q CB 1.499 30.265 28.738 0.046 0.000 1.236 52 Q HN 0.794 nan 8.270 nan 0.000 0.444 53 A N 2.447 125.259 122.820 -0.013 0.000 2.427 53 A HA 0.380 4.700 4.320 0.000 0.000 0.298 53 A C -0.267 177.288 177.584 -0.049 0.000 1.036 53 A CA -0.708 51.333 52.037 0.007 0.000 0.701 53 A CB 1.450 20.401 19.000 -0.082 0.000 1.250 53 A HN 0.812 nan 8.150 nan 0.000 0.412 54 S N 2.476 118.215 115.700 0.063 0.000 3.988 54 S HA 0.077 4.547 4.470 0.000 0.000 0.180 54 S C 0.876 175.463 174.600 -0.022 0.000 1.242 54 S CA -0.030 58.187 58.200 0.030 0.000 0.947 54 S CB -0.703 62.577 63.200 0.133 0.000 1.519 54 S HN 0.680 nan 8.310 nan 0.000 0.439 55 L N 2.564 123.751 121.223 -0.059 0.000 2.022 55 L HA 0.335 4.676 4.340 0.000 0.000 0.204 55 L C 2.025 178.863 176.870 -0.055 0.000 1.076 55 L CA 2.237 57.030 54.840 -0.078 0.000 0.749 55 L CB -1.232 40.751 42.059 -0.128 0.000 0.903 55 L HN 0.815 nan 8.230 nan 0.000 0.439 56 G N -0.971 107.802 108.800 -0.046 0.000 2.149 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.235 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.235 56 G C 0.746 175.613 174.900 -0.054 0.000 1.018 56 G CA 0.670 45.749 45.100 -0.034 0.000 0.728 56 G HN 0.483 nan 8.290 nan 0.000 0.508 57 N N -0.395 118.252 118.700 -0.088 0.000 2.245 57 N HA 0.058 4.798 4.740 0.000 0.000 0.185 57 N C 1.566 176.969 175.510 -0.178 0.000 1.036 57 N CA 0.608 53.585 53.050 -0.122 0.000 0.857 57 N CB -0.017 38.382 38.487 -0.145 0.000 1.015 57 N HN 0.403 nan 8.380 nan 0.000 0.436 58 S N 1.257 116.835 115.700 -0.203 0.000 2.566 58 S HA -0.059 4.411 4.470 0.000 0.000 0.280 58 S C 1.141 175.611 174.600 -0.218 0.000 1.343 58 S CA -0.158 57.878 58.200 -0.274 0.000 1.036 58 S CB 1.078 64.141 63.200 -0.229 0.000 0.866 58 S HN 0.202 nan 8.310 nan 0.000 0.526 59 K N 2.900 123.148 120.400 -0.253 0.000 2.286 59 K HA -0.110 4.210 4.320 0.000 0.000 0.203 59 K C 1.429 177.884 176.600 -0.243 0.000 1.045 59 K CA 2.009 58.160 56.287 -0.227 0.000 0.935 59 K CB -0.126 32.241 32.500 -0.223 0.000 0.737 59 K HN 0.632 nan 8.250 nan 0.000 0.460 60 M N -0.717 118.703 119.600 -0.300 0.000 2.552 60 M HA 0.141 4.622 4.480 0.000 0.000 0.264 60 M C 1.776 178.010 176.300 -0.111 0.000 1.159 60 M CA 0.866 55.921 55.300 -0.407 0.000 1.176 60 M CB -0.564 31.422 32.600 -1.023 0.000 1.327 60 M HN 0.008 nan 8.290 nan 0.000 0.481 61 S N 0.639 116.328 115.700 -0.019 0.000 2.507 61 S HA -0.072 4.398 4.470 0.000 0.000 0.235 61 S C 0.760 175.354 174.600 -0.010 0.000 0.988 61 S CA 0.146 58.364 58.200 0.030 0.000 0.944 61 S CB -0.605 62.596 63.200 0.002 0.000 0.762 61 S HN 0.467 nan 8.310 nan 0.000 0.526 62 D N 1.286 121.657 120.400 -0.048 0.000 2.583 62 D HA 0.033 4.673 4.640 0.000 0.000 0.232 62 D C 1.271 177.567 176.300 -0.006 0.000 1.128 62 D CA 1.373 55.352 54.000 -0.035 0.000 0.859 62 D CB 0.265 41.031 40.800 -0.058 0.000 1.169 62 D HN 0.388 nan 8.370 nan 0.000 0.481 63 G N 3.508 112.313 108.800 0.008 0.000 2.189 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 63 G C 0.412 175.326 174.900 0.025 0.000 0.975 63 G CA 0.517 45.628 45.100 0.018 0.000 0.644 63 G HN 0.704 nan 8.290 nan 0.000 0.537 64 D N 0.932 121.345 120.400 0.023 0.000 2.361 64 D HA 0.518 5.158 4.640 0.000 0.000 0.239 64 D C 0.691 177.012 176.300 0.034 0.000 1.200 64 D CA 0.727 54.746 54.000 0.031 0.000 0.915 64 D CB 0.551 41.363 40.800 0.020 0.000 1.170 64 D HN 0.808 nan 8.370 nan 0.000 0.444 65 N N -1.082 117.650 118.700 0.052 0.000 3.355 65 N HA 0.091 4.831 4.740 0.000 0.000 0.238 65 N C 0.013 175.578 175.510 0.091 0.000 1.466 65 N CA -0.559 52.527 53.050 0.060 0.000 0.882 65 N CB 0.427 38.946 38.487 0.052 0.000 1.406 65 N HN 0.076 nan 8.380 nan 0.000 0.500 66 E N 0.072 120.318 120.200 0.077 0.000 2.048 66 E HA -0.230 4.120 4.350 0.000 0.000 0.202 66 E C 0.529 177.214 176.600 0.142 0.000 1.021 66 E CA 2.339 58.778 56.400 0.065 0.000 0.825 66 E CB -0.323 29.397 29.700 0.034 0.000 0.756 66 E HN 0.608 nan 8.360 nan 0.000 0.454 67 D N 0.393 120.878 120.400 0.141 0.000 2.126 67 D HA -0.210 4.430 4.640 0.000 0.000 0.190 67 D C 2.142 178.588 176.300 0.243 0.000 1.001 67 D CA 1.232 55.363 54.000 0.218 0.000 0.841 67 D CB -0.405 40.475 40.800 0.134 0.000 0.949 67 D HN 0.191 nan 8.370 nan 0.000 0.446 68 L N -0.106 121.216 121.223 0.164 0.000 1.994 68 L HA -0.189 4.151 4.340 0.000 0.000 0.208 68 L C 2.643 179.622 176.870 0.181 0.000 1.071 68 L CA 1.349 56.272 54.840 0.137 0.000 0.745 68 L CB -0.823 41.296 42.059 0.100 0.000 0.892 68 L HN 0.194 nan 8.230 nan 0.000 0.431 69 H N -0.541 118.576 119.070 0.078 0.000 2.290 69 H HA -0.272 4.284 4.556 0.000 0.000 0.298 69 H C 2.271 177.665 175.328 0.111 0.000 1.087 69 H CA 1.804 57.892 56.048 0.067 0.000 1.291 69 H CB 0.025 29.791 29.762 0.006 0.000 1.369 69 H HN 0.209 nan 8.280 nan 0.000 0.492 70 F N 1.365 121.361 119.950 0.076 0.000 2.032 70 F HA -0.387 4.141 4.527 0.000 0.000 0.297 70 F C 2.674 178.487 175.800 0.021 0.000 1.125 70 F CA 2.365 60.362 58.000 -0.005 0.000 1.202 70 F CB -0.948 38.054 39.000 0.004 0.000 0.958 70 F HN 0.264 nan 8.300 nan 0.000 0.491 71 M N 0.002 119.509 119.600 -0.154 0.000 2.065 71 M HA -0.263 4.218 4.480 0.000 0.000 0.259 71 M C 1.939 178.121 176.300 -0.196 0.000 1.069 71 M CA 2.544 57.670 55.300 -0.289 0.000 1.110 71 M CB -0.693 31.852 32.600 -0.091 0.000 1.328 71 M HN 0.149 nan 8.290 nan 0.000 0.405 72 D N -0.012 120.371 120.400 -0.029 0.000 2.149 72 D HA -0.173 4.467 4.640 0.000 0.000 0.194 72 D C 1.736 178.035 176.300 -0.002 0.000 1.001 72 D CA 2.110 56.121 54.000 0.018 0.000 0.849 72 D CB -0.161 40.695 40.800 0.094 0.000 0.939 72 D HN 0.454 nan 8.370 nan 0.000 0.449 73 T N -0.770 113.799 114.554 0.026 0.000 2.668 73 T HA -0.087 4.263 4.350 0.000 0.000 0.262 73 T C 2.185 176.776 174.700 -0.181 0.000 1.045 73 T CA 1.156 63.258 62.100 0.004 0.000 1.152 73 T CB -0.468 68.445 68.868 0.075 0.000 0.864 73 T HN -0.040 nan 8.240 nan 0.000 0.419 74 V N 2.109 121.808 119.914 -0.357 0.000 2.287 74 V HA -0.205 3.915 4.120 0.000 0.000 0.248 74 V C 2.430 178.033 176.094 -0.819 0.000 1.053 74 V CA 1.602 63.559 62.300 -0.570 0.000 1.027 74 V CB -0.614 30.756 31.823 -0.756 0.000 0.646 74 V HN 0.501 nan 8.190 nan 0.000 0.447 75 K N 0.553 120.511 120.400 -0.737 0.000 2.148 75 K HA -0.071 4.250 4.320 0.000 0.000 0.204 75 K C 2.256 178.498 176.600 -0.596 0.000 1.050 75 K CA 1.411 57.167 56.287 -0.884 0.000 0.942 75 K CB -0.572 31.622 32.500 -0.510 0.000 0.724 75 K HN 0.558 nan 8.250 nan 0.000 0.446 76 G N 1.690 110.305 108.800 -0.307 0.000 2.443 76 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 76 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 76 G C 1.520 176.365 174.900 -0.091 0.000 1.131 76 G CA 0.904 45.954 45.100 -0.083 0.000 0.775 76 G HN 0.401 nan 8.290 nan 0.000 0.547 77 S N 0.134 115.719 115.700 -0.191 0.000 2.595 77 S HA -0.022 4.448 4.470 0.000 0.000 0.235 77 S C 1.102 175.678 174.600 -0.041 0.000 0.974 77 S CA 1.059 59.205 58.200 -0.091 0.000 0.942 77 S CB -0.163 62.953 63.200 -0.141 0.000 0.766 77 S HN 0.360 nan 8.310 nan 0.000 0.536 78 D N 0.401 120.704 120.400 -0.162 0.000 2.811 78 D HA -0.215 4.425 4.640 0.000 0.000 0.231 78 D C -0.783 175.632 176.300 0.192 0.000 1.157 78 D CA 1.123 55.124 54.000 0.002 0.000 0.716 78 D CB -1.997 38.859 40.800 0.093 0.000 1.077 78 D HN 0.653 nan 8.370 nan 0.000 0.428 79 W N -1.874 119.419 121.300 -0.011 0.000 5.157 79 W HA -0.150 4.510 4.660 0.000 0.000 0.434 79 W C 1.100 177.664 176.519 0.074 0.000 1.779 79 W CA 0.834 58.181 57.345 0.003 0.000 0.837 79 W CB -1.673 27.757 29.460 -0.050 0.000 2.912 79 W HN 0.469 nan 8.180 nan 0.000 1.057 80 G N -0.347 108.619 108.800 0.277 0.000 4.517 80 G HA2 0.313 4.273 3.960 0.000 0.000 0.258 80 G HA3 0.313 4.273 3.960 0.000 0.000 0.258 80 G C -0.128 174.947 174.900 0.292 0.000 1.038 80 G CA 0.389 45.708 45.100 0.366 0.000 0.810 80 G HN 0.611 nan 8.290 nan 0.000 0.383 81 C N -0.683 118.721 119.300 0.172 0.000 2.505 81 C HA 0.789 5.250 4.460 0.000 0.000 0.358 81 C C -0.715 174.321 174.990 0.077 0.000 1.226 81 C CA -1.053 58.019 59.018 0.089 0.000 1.900 81 C CB 2.127 29.871 27.740 0.007 0.000 2.306 81 C HN 0.165 nan 8.230 nan 0.000 0.512 82 D N 2.170 122.585 120.400 0.026 0.000 2.441 82 D HA 0.134 4.774 4.640 0.000 0.000 0.221 82 D C 1.102 177.415 176.300 0.021 0.000 1.156 82 D CA 0.170 54.186 54.000 0.026 0.000 0.896 82 D CB 1.255 42.053 40.800 -0.004 0.000 1.028 82 D HN 0.596 nan 8.370 nan 0.000 0.509 83 Q N 1.732 121.593 119.800 0.101 0.000 2.156 83 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 83 Q C 1.384 177.486 176.000 0.170 0.000 0.995 83 Q CA 1.399 57.327 55.803 0.209 0.000 0.877 83 Q CB -0.010 28.894 28.738 0.277 0.000 0.920 83 Q HN 0.506 nan 8.270 nan 0.000 0.416 84 K N -0.047 120.403 120.400 0.082 0.000 2.365 84 K HA 0.003 4.323 4.320 0.000 0.000 0.199 84 K C 2.004 178.571 176.600 -0.054 0.000 1.045 84 K CA 0.838 57.157 56.287 0.054 0.000 0.962 84 K CB 0.085 32.625 32.500 0.066 0.000 0.759 84 K HN -0.004 nan 8.250 nan 0.000 0.469 85 V N 1.778 121.611 119.914 -0.135 0.000 2.331 85 V HA -0.100 4.020 4.120 0.000 0.000 0.242 85 V C 2.440 178.310 176.094 -0.374 0.000 1.034 85 V CA 1.748 63.823 62.300 -0.374 0.000 1.027 85 V CB -0.391 31.052 31.823 -0.633 0.000 0.667 85 V HN 0.351 nan 8.190 nan 0.000 0.457 86 A N -0.386 122.311 122.820 -0.204 0.000 2.084 86 A HA -0.230 4.091 4.320 0.000 0.000 0.221 86 A C 2.309 179.899 177.584 0.011 0.000 1.161 86 A CA 1.571 53.595 52.037 -0.022 0.000 0.653 86 A CB -0.439 18.626 19.000 0.109 0.000 0.802 86 A HN 0.342 nan 8.150 nan 0.000 0.457 87 R N -0.922 119.474 120.500 -0.173 0.000 2.062 87 R HA 0.092 4.432 4.340 0.000 0.000 0.226 87 R C 2.182 178.009 176.300 -0.789 0.000 1.125 87 R CA 1.471 57.273 56.100 -0.496 0.000 0.966 87 R CB -0.683 29.370 30.300 -0.411 0.000 0.861 87 R HN 0.669 nan 8.270 nan 0.000 0.433 88 M N -0.241 118.950 119.600 -0.682 0.000 2.065 88 M HA -0.217 4.264 4.480 0.000 0.000 0.259 88 M C 2.063 178.185 176.300 -0.297 0.000 1.069 88 M CA 1.791 56.768 55.300 -0.539 0.000 1.110 88 M CB -0.658 31.842 32.600 -0.166 0.000 1.328 88 M HN 0.024 nan 8.290 nan 0.000 0.405 89 F N 1.919 121.670 119.950 -0.333 0.000 2.008 89 F HA -0.276 4.251 4.527 0.000 0.000 0.297 89 F C 2.358 178.020 175.800 -0.230 0.000 1.156 89 F CA 2.220 60.085 58.000 -0.226 0.000 1.191 89 F CB -1.326 37.510 39.000 -0.274 0.000 0.955 89 F HN 0.054 nan 8.300 nan 0.000 0.497 90 V N 0.074 119.312 119.914 -1.126 0.000 2.311 90 V HA -0.397 3.724 4.120 0.000 0.000 0.256 90 V C 2.184 177.941 176.094 -0.562 0.000 1.077 90 V CA 2.603 64.245 62.300 -1.097 0.000 1.067 90 V CB -1.527 29.919 31.823 -0.630 0.000 0.659 90 V HN 0.713 nan 8.190 nan 0.000 0.451 91 N N -0.038 118.429 118.700 -0.389 0.000 2.571 91 N HA -0.039 4.701 4.740 0.000 0.000 0.189 91 N C 1.295 176.706 175.510 -0.164 0.000 1.154 91 N CA 1.384 54.313 53.050 -0.202 0.000 0.907 91 N CB 0.139 38.554 38.487 -0.120 0.000 0.977 91 N HN 0.774 nan 8.380 nan 0.000 0.449 92 T N -1.356 113.061 114.554 -0.228 0.000 2.989 92 T HA 0.240 4.590 4.350 0.000 0.000 0.250 92 T C 1.848 176.449 174.700 -0.165 0.000 0.981 92 T CA 0.324 62.326 62.100 -0.163 0.000 0.980 92 T CB 0.100 68.880 68.868 -0.146 0.000 1.133 92 T HN 0.174 nan 8.240 nan 0.000 0.489 93 A N 2.841 125.529 122.820 -0.220 0.000 1.896 93 A HA -0.096 4.224 4.320 0.000 0.000 0.220 93 A C -0.101 177.413 177.584 -0.116 0.000 1.206 93 A CA 1.856 53.822 52.037 -0.119 0.000 0.647 93 A CB -1.783 17.110 19.000 -0.178 0.000 0.828 93 A HN 0.354 nan 8.150 nan 0.000 0.455 94 P HA -0.229 nan 4.420 nan 0.000 0.215 94 P C 1.189 178.408 177.300 -0.134 0.000 1.163 94 P CA 2.118 65.140 63.100 -0.129 0.000 0.894 94 P CB -0.178 31.461 31.700 -0.103 0.000 0.791 95 K N -1.134 119.199 120.400 -0.111 0.000 2.486 95 K HA 0.205 4.525 4.320 0.000 0.000 0.194 95 K C 1.789 178.312 176.600 -0.128 0.000 1.033 95 K CA 1.018 57.248 56.287 -0.096 0.000 1.004 95 K CB -0.444 32.033 32.500 -0.038 0.000 0.798 95 K HN -0.006 nan 8.250 nan 0.000 0.495 96 A N 1.755 124.491 122.820 -0.141 0.000 1.887 96 A HA 0.096 4.416 4.320 0.000 0.000 0.212 96 A C 2.059 179.564 177.584 -0.132 0.000 1.198 96 A CA 0.402 52.353 52.037 -0.143 0.000 0.628 96 A CB -0.371 18.572 19.000 -0.095 0.000 0.847 96 A HN 0.277 nan 8.150 nan 0.000 0.449 97 I N -0.777 119.701 120.570 -0.153 0.000 2.361 97 I HA -0.232 3.938 4.170 0.000 0.000 0.251 97 I C 2.714 178.664 176.117 -0.279 0.000 1.133 97 I CA 1.031 62.179 61.300 -0.253 0.000 1.413 97 I CB -0.076 37.653 38.000 -0.453 0.000 1.073 97 I HN 0.297 nan 8.210 nan 0.000 0.424 98 R N 0.147 120.509 120.500 -0.231 0.000 2.073 98 R HA -0.191 4.150 4.340 0.000 0.000 0.229 98 R C 2.192 178.391 176.300 -0.169 0.000 1.120 98 R CA 1.401 57.387 56.100 -0.191 0.000 0.967 98 R CB -0.222 29.986 30.300 -0.153 0.000 0.862 98 R HN 0.347 nan 8.270 nan 0.000 0.436 99 E N 0.812 120.868 120.200 -0.241 0.000 2.038 99 E HA -0.226 4.124 4.350 0.000 0.000 0.195 99 E C 1.891 178.201 176.600 -0.482 0.000 1.000 99 E CA 1.252 57.380 56.400 -0.453 0.000 0.803 99 E CB -0.037 29.302 29.700 -0.600 0.000 0.750 99 E HN 0.229 nan 8.360 nan 0.000 0.448 100 L N 0.418 121.517 121.223 -0.208 0.000 1.971 100 L HA -0.267 4.073 4.340 0.000 0.000 0.215 100 L C 2.713 179.772 176.870 0.315 0.000 1.072 100 L CA 1.429 56.353 54.840 0.141 0.000 0.758 100 L CB -0.712 41.605 42.059 0.430 0.000 0.889 100 L HN 0.252 nan 8.230 nan 0.000 0.433 101 A N -0.344 122.757 122.820 0.468 0.000 2.084 101 A HA -0.188 4.132 4.320 0.000 0.000 0.221 101 A C 2.311 180.035 177.584 0.232 0.000 1.161 101 A CA 1.891 54.222 52.037 0.489 0.000 0.653 101 A CB -0.622 18.549 19.000 0.286 0.000 0.802 101 A HN 0.502 nan 8.150 nan 0.000 0.457 102 A N -2.799 120.090 122.820 0.114 0.000 2.178 102 A HA 0.146 4.466 4.320 0.000 0.000 0.211 102 A C 1.492 179.223 177.584 0.246 0.000 1.157 102 A CA 0.401 52.498 52.037 0.101 0.000 0.780 102 A CB -0.396 18.601 19.000 -0.006 0.000 0.828 102 A HN 0.675 nan 8.150 nan 0.000 0.476 103 W N -0.761 120.595 121.300 0.093 0.000 3.290 103 W HA 0.379 5.039 4.660 0.000 0.000 0.287 103 W C 1.492 178.043 176.519 0.052 0.000 1.288 103 W CA 0.345 57.730 57.345 0.067 0.000 1.725 103 W CB -0.094 29.407 29.460 0.068 0.000 1.103 103 W HN 0.481 nan 8.180 nan 0.000 0.670 104 G N -0.899 108.061 108.800 0.266 0.000 3.435 104 G HA2 -0.250 3.710 3.960 0.000 0.000 0.197 104 G HA3 -0.250 3.710 3.960 0.000 0.000 0.197 104 G C -0.004 174.949 174.900 0.088 0.000 1.497 104 G CA -0.363 44.825 45.100 0.148 0.000 1.043 104 G HN -0.124 nan 8.290 nan 0.000 0.466 105 V N 3.931 123.879 119.914 0.056 0.000 3.084 105 V HA 0.104 4.224 4.120 0.000 0.000 0.286 105 V C -1.472 174.482 176.094 -0.233 0.000 1.236 105 V CA 1.069 63.264 62.300 -0.175 0.000 1.329 105 V CB -0.148 31.501 31.823 -0.289 0.000 0.795 105 V HN 0.530 nan 8.190 nan 0.000 0.435 106 P HA 0.209 nan 4.420 nan 0.000 0.258 106 P C -0.809 176.400 177.300 -0.151 0.000 1.647 106 P CA -0.518 62.514 63.100 -0.114 0.000 1.099 106 P CB 0.225 31.885 31.700 -0.067 0.000 1.604 107 W N 1.774 123.068 121.300 -0.012 0.000 2.345 107 W HA 0.181 4.841 4.660 0.000 0.000 0.308 107 W C 0.797 177.277 176.519 -0.065 0.000 1.273 107 W CA -0.012 57.306 57.345 -0.045 0.000 1.243 107 W CB 0.100 29.518 29.460 -0.070 0.000 1.260 107 W HN 0.181 nan 8.180 nan 0.000 0.509 108 T N 6.185 120.814 114.554 0.125 0.000 2.738 108 T HA -0.020 4.330 4.350 0.000 0.000 0.277 108 T C 0.613 175.326 174.700 0.022 0.000 0.981 108 T CA -0.027 62.111 62.100 0.063 0.000 1.211 108 T CB -0.364 68.588 68.868 0.139 0.000 0.932 108 T HN 0.263 nan 8.240 nan 0.000 0.522 109 R N 3.400 123.947 120.500 0.078 0.000 2.674 109 R HA 0.535 4.875 4.340 0.000 0.000 0.266 109 R C 0.035 176.438 176.300 0.172 0.000 1.016 109 R CA -1.004 55.144 56.100 0.080 0.000 1.062 109 R CB 1.028 31.335 30.300 0.012 0.000 1.142 109 R HN 0.460 nan 8.270 nan 0.000 0.517 110 I N 1.583 122.212 120.570 0.098 0.000 2.752 110 I HA -0.017 4.153 4.170 0.000 0.000 0.287 110 I C 0.782 176.981 176.117 0.135 0.000 1.188 110 I CA 0.508 61.862 61.300 0.089 0.000 1.427 110 I CB 0.089 37.949 38.000 -0.233 0.000 1.365 110 I HN 0.397 nan 8.210 nan 0.000 0.585 111 H N 6.332 125.498 119.070 0.160 0.000 2.529 111 H HA 0.294 4.850 4.556 0.000 0.000 0.348 111 H C -0.717 174.752 175.328 0.235 0.000 1.079 111 H CA -0.954 55.279 56.048 0.308 0.000 1.198 111 H CB 1.524 31.414 29.762 0.214 0.000 1.521 111 H HN 0.530 nan 8.280 nan 0.000 0.514 112 K N 2.641 122.950 120.400 -0.151 0.000 2.466 112 K HA 0.209 4.529 4.320 0.000 0.000 0.278 112 K C 0.175 176.714 176.600 -0.102 0.000 1.048 112 K CA 1.273 57.400 56.287 -0.267 0.000 1.088 112 K CB 0.172 32.339 32.500 -0.555 0.000 0.884 112 K HN 0.918 nan 8.250 nan 0.000 0.478 113 G N 3.285 112.074 108.800 -0.018 0.000 2.361 113 G HA2 -0.106 3.854 3.960 0.000 0.000 0.331 113 G HA3 -0.106 3.854 3.960 0.000 0.000 0.331 113 G C -1.805 173.124 174.900 0.048 0.000 1.324 113 G CA -1.141 43.983 45.100 0.039 0.000 0.984 113 G HN 0.579 nan 8.290 nan 0.000 0.586 114 D N 0.531 120.960 120.400 0.048 0.000 2.264 114 D HA 0.593 5.233 4.640 0.000 0.000 0.250 114 D C 0.992 177.325 176.300 0.054 0.000 1.113 114 D CA -0.009 54.015 54.000 0.039 0.000 0.871 114 D CB 1.245 42.063 40.800 0.030 0.000 1.167 114 D HN 0.522 nan 8.370 nan 0.000 0.447 115 R N 1.442 121.974 120.500 0.053 0.000 2.603 115 R HA 0.583 4.923 4.340 0.000 0.000 0.225 115 R C -0.070 176.263 176.300 0.055 0.000 1.300 115 R CA -0.776 55.358 56.100 0.058 0.000 1.075 115 R CB 0.643 30.992 30.300 0.083 0.000 1.663 115 R HN 0.328 nan 8.270 nan 0.000 0.546 116 M N 1.226 120.864 119.600 0.063 0.000 3.053 116 M HA 0.320 4.800 4.480 0.000 0.000 0.293 116 M C -1.137 175.254 176.300 0.151 0.000 1.470 116 M CA -0.559 54.801 55.300 0.100 0.000 0.582 116 M CB 0.950 33.620 32.600 0.117 0.000 1.435 116 M HN 0.697 nan 8.290 nan 0.000 0.451 117 A N 1.013 123.922 122.820 0.147 0.000 2.492 117 A HA 0.369 4.689 4.320 0.000 0.000 0.236 117 A C 1.139 178.834 177.584 0.185 0.000 1.078 117 A CA 0.117 52.276 52.037 0.203 0.000 0.773 117 A CB 0.412 19.543 19.000 0.219 0.000 1.023 117 A HN 0.646 nan 8.150 nan 0.000 0.504 118 I N 0.559 121.245 120.570 0.194 0.000 3.790 118 I HA 0.058 4.228 4.170 0.000 0.000 0.305 118 I C 0.837 177.030 176.117 0.125 0.000 1.253 118 I CA 0.333 61.715 61.300 0.135 0.000 1.355 118 I CB -0.888 37.174 38.000 0.103 0.000 1.137 118 I HN 0.550 nan 8.210 nan 0.000 0.435 119 I N 1.810 122.482 120.570 0.171 0.000 5.041 119 I HA -0.460 3.710 4.170 0.000 0.000 0.043 119 I C 1.760 177.931 176.117 0.090 0.000 0.705 119 I CA 1.918 63.315 61.300 0.163 0.000 0.577 119 I CB -1.621 36.473 38.000 0.157 0.000 0.733 119 I HN 0.377 nan 8.210 nan 0.000 0.164 120 N N 2.090 120.836 118.700 0.076 0.000 2.245 120 N HA 0.045 4.785 4.740 0.000 0.000 0.185 120 N C 1.549 177.085 175.510 0.042 0.000 1.036 120 N CA 1.556 54.633 53.050 0.045 0.000 0.857 120 N CB -0.682 37.829 38.487 0.040 0.000 1.015 120 N HN 0.713 nan 8.380 nan 0.000 0.436 121 A N 0.683 123.532 122.820 0.048 0.000 1.824 121 A HA -0.086 4.234 4.320 0.000 0.000 0.215 121 A C 1.089 178.700 177.584 0.044 0.000 1.209 121 A CA 2.478 54.540 52.037 0.042 0.000 0.614 121 A CB -0.613 18.413 19.000 0.043 0.000 0.852 121 A HN 0.772 nan 8.150 nan 0.000 0.447 122 Q N -3.492 116.340 119.800 0.053 0.000 2.894 122 Q HA 0.360 4.700 4.340 0.000 0.000 0.328 122 Q C -1.447 174.593 176.000 0.067 0.000 0.807 122 Q CA -1.213 54.622 55.803 0.053 0.000 0.831 122 Q CB 0.368 29.131 28.738 0.041 0.000 1.389 122 Q HN 0.133 nan 8.270 nan 0.000 0.489 123 K N 0.927 121.367 120.400 0.066 0.000 2.547 123 K HA -0.065 4.255 4.320 0.000 0.000 0.275 123 K C 0.180 176.823 176.600 0.071 0.000 1.001 123 K CA 1.609 57.942 56.287 0.078 0.000 1.111 123 K CB -0.085 32.456 32.500 0.068 0.000 0.832 123 K HN 0.908 nan 8.250 nan 0.000 0.485 124 T N -3.271 111.330 114.554 0.078 0.000 3.130 124 T HA 0.011 4.362 4.350 0.000 0.000 0.288 124 T C -0.144 174.585 174.700 0.050 0.000 0.936 124 T CA -0.336 61.801 62.100 0.062 0.000 0.897 124 T CB 0.037 68.946 68.868 0.069 0.000 1.178 124 T HN 0.524 nan 8.240 nan 0.000 0.543 125 T N 2.617 117.205 114.554 0.057 0.000 2.413 125 T HA -0.140 4.210 4.350 0.000 0.000 0.516 125 T C -0.059 174.656 174.700 0.025 0.000 0.823 125 T CA 0.278 62.405 62.100 0.044 0.000 2.731 125 T CB -1.619 67.271 68.868 0.037 0.000 1.694 125 T HN 0.572 nan 8.240 nan 0.000 0.469 126 I N 1.670 122.252 120.570 0.021 0.000 2.577 126 I HA 0.525 4.695 4.170 0.000 0.000 0.300 126 I C 0.934 177.045 176.117 -0.010 0.000 0.990 126 I CA -0.307 60.984 61.300 -0.016 0.000 1.283 126 I CB 1.784 39.756 38.000 -0.047 0.000 1.411 126 I HN 0.485 nan 8.210 nan 0.000 0.515 127 T N 4.733 119.267 114.554 -0.034 0.000 2.949 127 T HA 0.243 4.594 4.350 0.000 0.000 0.300 127 T C -0.673 173.990 174.700 -0.063 0.000 0.988 127 T CA -0.758 61.326 62.100 -0.028 0.000 0.993 127 T CB 0.462 69.320 68.868 -0.016 0.000 0.984 127 T HN 0.445 nan 8.240 nan 0.000 0.442 128 E N 3.906 124.067 120.200 -0.065 0.000 2.313 128 E HA 0.314 4.664 4.350 0.000 0.000 0.276 128 E C 0.429 176.938 176.600 -0.151 0.000 1.031 128 E CA -0.395 55.924 56.400 -0.134 0.000 0.857 128 E CB 1.413 31.044 29.700 -0.115 0.000 1.040 128 E HN 0.673 nan 8.360 nan 0.000 0.408 129 E N 1.303 121.350 120.200 -0.255 0.000 4.521 129 E HA -0.094 4.256 4.350 0.000 0.000 0.562 129 E C 0.679 177.162 176.600 -0.195 0.000 1.127 129 E CA 0.818 57.091 56.400 -0.212 0.000 3.733 129 E CB 0.235 29.747 29.700 -0.313 0.000 1.950 129 E HN 0.638 nan 8.360 nan 0.000 0.434 130 D N -1.694 118.639 120.400 -0.112 0.000 2.514 130 D HA 0.017 4.658 4.640 0.000 0.000 0.225 130 D C 0.638 176.965 176.300 0.045 0.000 1.159 130 D CA -0.171 53.805 54.000 -0.040 0.000 0.823 130 D CB -0.420 40.385 40.800 0.008 0.000 1.097 130 D HN 0.351 nan 8.370 nan 0.000 0.519 131 F N -0.075 119.862 119.950 -0.022 0.000 2.692 131 F HA 0.513 5.040 4.527 0.000 0.000 0.303 131 F C 1.429 177.220 175.800 -0.016 0.000 1.114 131 F CA -0.803 57.188 58.000 -0.016 0.000 1.361 131 F CB 0.135 39.122 39.000 -0.022 0.000 1.063 131 F HN -0.199 nan 8.300 nan 0.000 0.550 132 R N -1.122 119.204 120.500 -0.290 0.000 2.344 132 R HA 0.054 4.394 4.340 0.000 0.000 0.209 132 R C -0.072 176.161 176.300 -0.112 0.000 0.886 132 R CA -0.357 55.584 56.100 -0.265 0.000 1.040 132 R CB -0.258 29.788 30.300 -0.423 0.000 1.114 132 R HN 0.228 nan 8.270 nan 0.000 0.547 133 H N 0.673 119.651 119.070 -0.153 0.000 3.145 133 H HA 0.083 4.639 4.556 0.000 0.000 0.288 133 H C 1.125 176.416 175.328 -0.061 0.000 0.969 133 H CA 1.605 57.586 56.048 -0.112 0.000 1.444 133 H CB 0.171 29.857 29.762 -0.128 0.000 1.500 133 H HN 0.477 nan 8.280 nan 0.000 0.552 134 G N 3.764 112.358 108.800 -0.344 0.000 2.176 134 G HA2 -0.208 3.752 3.960 0.000 0.000 0.232 134 G HA3 -0.208 3.752 3.960 0.000 0.000 0.232 134 G C -0.102 174.724 174.900 -0.122 0.000 0.986 134 G CA 0.078 45.029 45.100 -0.248 0.000 0.643 134 G HN 0.641 nan 8.290 nan 0.000 0.522 135 L N 1.158 122.310 121.223 -0.118 0.000 2.360 135 L HA 0.568 4.909 4.340 0.000 0.000 0.271 135 L C 1.337 178.136 176.870 -0.117 0.000 1.057 135 L CA -1.330 53.444 54.840 -0.110 0.000 0.803 135 L CB 1.222 43.209 42.059 -0.120 0.000 1.207 135 L HN 0.018 nan 8.230 nan 0.000 0.445 136 I N 2.440 122.930 120.570 -0.133 0.000 2.919 136 I HA -0.137 4.033 4.170 0.000 0.000 0.299 136 I C 0.830 176.861 176.117 -0.143 0.000 1.221 136 I CA 0.492 61.700 61.300 -0.153 0.000 1.424 136 I CB -0.260 37.551 38.000 -0.316 0.000 1.358 136 I HN 0.537 nan 8.210 nan 0.000 0.551 137 H N 5.462 124.405 119.070 -0.212 0.000 2.408 137 H HA 0.498 5.054 4.556 0.000 0.000 0.345 137 H C -0.235 174.940 175.328 -0.255 0.000 1.547 137 H CA -0.147 55.769 56.048 -0.219 0.000 1.447 137 H CB 1.488 31.089 29.762 -0.268 0.000 1.686 137 H HN 0.610 nan 8.280 nan 0.000 0.625 138 S N -0.182 115.741 115.700 0.372 0.000 2.638 138 S HA 0.495 4.965 4.470 0.000 0.000 0.274 138 S C -0.833 174.133 174.600 0.610 0.000 1.157 138 S CA -0.899 57.485 58.200 0.307 0.000 0.826 138 S CB 2.899 66.252 63.200 0.255 0.000 1.139 138 S HN 0.628 nan 8.310 nan 0.000 0.474 139 R N 0.511 121.285 120.500 0.457 0.000 2.837 139 R HA 0.459 4.799 4.340 0.000 0.000 0.271 139 R C -1.907 174.338 176.300 -0.091 0.000 0.993 139 R CA -0.554 55.711 56.100 0.274 0.000 0.931 139 R CB 1.495 31.911 30.300 0.194 0.000 1.206 139 R HN 0.665 nan 8.270 nan 0.000 0.474 140 D N 1.503 121.516 120.400 -0.646 0.000 2.302 140 D HA 0.240 4.880 4.640 0.000 0.000 0.248 140 D C -1.138 175.032 176.300 -0.215 0.000 1.094 140 D CA 0.254 53.681 54.000 -0.956 0.000 0.897 140 D CB 0.581 40.468 40.800 -1.522 0.000 1.200 140 D HN 0.216 nan 8.370 nan 0.000 0.429 141 F N 0.637 120.392 119.950 -0.325 0.000 2.814 141 F HA 0.571 5.098 4.527 0.000 0.000 0.353 141 F C 0.657 176.365 175.800 -0.153 0.000 1.177 141 F CA -0.807 57.082 58.000 -0.185 0.000 1.036 141 F CB 1.281 40.220 39.000 -0.102 0.000 1.455 141 F HN 0.312 nan 8.300 nan 0.000 0.520 142 G N 0.382 108.914 108.800 -0.447 0.000 2.343 142 G HA2 0.405 4.366 3.960 0.000 0.000 0.254 142 G HA3 0.405 4.366 3.960 0.000 0.000 0.254 142 G C 0.656 175.472 174.900 -0.139 0.000 1.277 142 G CA 0.243 45.143 45.100 -0.334 0.000 0.909 142 G HN 1.581 nan 8.290 nan 0.000 0.502 143 G N 1.813 110.505 108.800 -0.180 0.000 2.283 143 G HA2 -0.070 3.890 3.960 0.000 0.000 0.280 143 G HA3 -0.070 3.890 3.960 0.000 0.000 0.280 143 G C 0.478 175.374 174.900 -0.006 0.000 1.029 143 G CA 0.931 45.948 45.100 -0.138 0.000 0.840 143 G HN 1.797 nan 8.290 nan 0.000 0.505 144 T N -2.989 111.566 114.554 0.000 0.000 2.824 144 T HA 0.685 5.036 4.350 0.000 0.000 0.282 144 T C -0.035 174.703 174.700 0.063 0.000 0.993 144 T CA -0.937 61.188 62.100 0.041 0.000 0.967 144 T CB 2.348 71.241 68.868 0.042 0.000 0.960 144 T HN 0.023 nan 8.240 nan 0.000 0.441 145 K N 2.201 122.657 120.400 0.094 0.000 3.016 145 K HA 0.372 4.692 4.320 0.000 0.000 0.226 145 K C -0.655 176.042 176.600 0.161 0.000 1.245 145 K CA -0.407 55.957 56.287 0.129 0.000 1.174 145 K CB 0.038 32.603 32.500 0.108 0.000 1.572 145 K HN 0.687 nan 8.250 nan 0.000 0.462 146 K N -0.008 120.533 120.400 0.234 0.000 2.880 146 K HA 0.067 4.387 4.320 0.000 0.000 0.302 146 K C -2.205 174.629 176.600 0.389 0.000 1.135 146 K CA -0.412 56.050 56.287 0.291 0.000 0.917 146 K CB 0.116 32.701 32.500 0.140 0.000 1.387 146 K HN -0.014 nan 8.250 nan 0.000 0.380 147 W N 5.142 126.459 121.300 0.028 0.000 2.292 147 W HA 0.412 5.073 4.660 0.001 0.000 0.352 147 W C 0.735 177.261 176.519 0.012 0.000 0.962 147 W CA -0.500 56.875 57.345 0.049 0.000 1.496 147 W CB 0.448 29.956 29.460 0.080 0.000 1.381 147 W HN 0.590 nan 8.180 nan 0.000 0.363 148 R N -0.626 119.953 120.500 0.131 0.000 2.535 148 R HA 0.251 4.591 4.340 0.000 0.000 0.323 148 R C -0.032 176.250 176.300 -0.029 0.000 0.979 148 R CA -0.257 55.851 56.100 0.014 0.000 1.120 148 R CB -0.080 30.163 30.300 -0.095 0.000 1.306 148 R HN -0.063 nan 8.270 nan 0.000 0.540 149 T N 1.802 116.356 114.554 -0.001 0.000 2.739 149 T HA 0.244 4.594 4.350 0.000 0.000 0.298 149 T C -0.031 174.686 174.700 0.028 0.000 0.929 149 T CA -0.278 61.780 62.100 -0.069 0.000 1.014 149 T CB 0.388 69.118 68.868 -0.231 0.000 0.914 149 T HN 0.233 nan 8.240 nan 0.000 0.509 150 C N 4.239 123.544 119.300 0.009 0.000 2.520 150 C HA 0.720 5.180 4.460 0.000 0.000 0.376 150 C C -0.045 175.104 174.990 0.264 0.000 1.268 150 C CA -0.806 58.235 59.018 0.039 0.000 2.414 150 C CB -0.803 26.859 27.740 -0.130 0.000 2.521 150 C HN 0.934 nan 8.230 nan 0.000 0.618 151 Y N -1.455 119.020 120.300 0.290 0.000 2.638 151 Y HA 0.664 5.215 4.550 0.000 0.000 0.335 151 Y C -0.358 175.649 175.900 0.178 0.000 1.155 151 Y CA -1.214 57.006 58.100 0.199 0.000 1.046 151 Y CB 0.973 39.465 38.460 0.053 0.000 1.303 151 Y HN 0.579 nan 8.280 nan 0.000 0.460 152 T N 0.125 114.841 114.554 0.270 0.000 3.305 152 T HA 0.740 5.090 4.350 0.000 0.000 0.348 152 T C 0.181 174.940 174.700 0.098 0.000 1.394 152 T CA -0.038 62.120 62.100 0.096 0.000 1.549 152 T CB -0.062 68.702 68.868 -0.173 0.000 0.962 152 T HN 2.396 nan 8.240 nan 0.000 0.609 153 A N 2.958 125.891 122.820 0.188 0.000 5.676 153 A HA -0.126 4.194 4.320 0.000 0.000 0.262 153 A C 0.868 178.430 177.584 -0.037 0.000 2.193 153 A CA 0.822 52.873 52.037 0.023 0.000 0.712 153 A CB -1.578 17.410 19.000 -0.020 0.000 1.068 153 A HN 1.126 nan 8.150 nan 0.000 0.349 154 D N -0.356 120.008 120.400 -0.059 0.000 2.479 154 D HA 0.500 5.140 4.640 0.000 0.000 0.218 154 D C 0.306 176.575 176.300 -0.051 0.000 1.177 154 D CA 1.011 54.976 54.000 -0.059 0.000 0.830 154 D CB 0.001 40.763 40.800 -0.063 0.000 1.014 154 D HN 1.615 nan 8.370 nan 0.000 0.503 155 A N 0.480 123.263 122.820 -0.060 0.000 3.154 155 A HA 0.407 4.727 4.320 0.000 0.000 0.310 155 A C 1.207 178.757 177.584 -0.056 0.000 1.093 155 A CA -0.452 51.539 52.037 -0.076 0.000 1.006 155 A CB 0.021 18.935 19.000 -0.143 0.000 1.084 155 A HN 0.053 nan 8.150 nan 0.000 0.549 156 T N -0.002 114.527 114.554 -0.041 0.000 2.668 156 T HA -0.091 4.260 4.350 0.000 0.000 0.262 156 T C 2.227 176.884 174.700 -0.072 0.000 1.045 156 T CA 1.925 63.987 62.100 -0.064 0.000 1.152 156 T CB -0.385 68.482 68.868 -0.001 0.000 0.864 156 T HN 0.669 nan 8.240 nan 0.000 0.419 157 G N 0.656 109.437 108.800 -0.031 0.000 2.550 157 G HA2 -0.364 3.597 3.960 0.000 0.000 0.222 157 G HA3 -0.364 3.597 3.960 0.000 0.000 0.222 157 G C 1.215 176.106 174.900 -0.014 0.000 1.113 157 G CA 1.818 46.906 45.100 -0.021 0.000 0.748 157 G HN 0.655 nan 8.290 nan 0.000 0.585 158 H N 0.918 119.914 119.070 -0.123 0.000 2.253 158 H HA -0.147 4.409 4.556 0.000 0.000 0.299 158 H C 2.949 178.144 175.328 -0.222 0.000 1.064 158 H CA 3.170 59.110 56.048 -0.180 0.000 1.264 158 H CB -0.598 29.001 29.762 -0.272 0.000 1.371 158 H HN 0.306 nan 8.280 nan 0.000 0.493 159 T N -1.527 112.943 114.554 -0.139 0.000 2.918 159 T HA -0.224 4.126 4.350 0.000 0.000 0.271 159 T C 1.943 176.545 174.700 -0.164 0.000 1.104 159 T CA 1.770 63.748 62.100 -0.203 0.000 1.114 159 T CB -0.335 68.397 68.868 -0.225 0.000 0.855 159 T HN 0.362 nan 8.240 nan 0.000 0.518 160 M N -0.331 119.191 119.600 -0.131 0.000 2.155 160 M HA 0.218 4.698 4.480 0.000 0.000 0.258 160 M C 2.216 178.548 176.300 0.053 0.000 1.092 160 M CA 0.908 56.188 55.300 -0.034 0.000 1.153 160 M CB -0.509 32.084 32.600 -0.011 0.000 1.316 160 M HN 0.257 nan 8.290 nan 0.000 0.431 161 L N 0.563 121.816 121.223 0.051 0.000 2.034 161 L HA -0.256 4.084 4.340 0.000 0.000 0.217 161 L C 2.080 179.013 176.870 0.104 0.000 1.077 161 L CA 2.181 57.068 54.840 0.078 0.000 0.769 161 L CB -0.830 41.284 42.059 0.092 0.000 0.890 161 L HN 0.124 nan 8.230 nan 0.000 0.435 162 F N -0.074 119.757 119.950 -0.198 0.000 2.075 162 F HA -0.135 4.393 4.527 0.000 0.000 0.297 162 F C 2.601 178.332 175.800 -0.115 0.000 1.113 162 F CA 1.333 59.223 58.000 -0.183 0.000 1.218 162 F CB -1.539 37.312 39.000 -0.247 0.000 0.984 162 F HN 0.208 nan 8.300 nan 0.000 0.472 163 A N -0.241 122.658 122.820 0.132 0.000 1.997 163 A HA -0.169 4.151 4.320 0.000 0.000 0.221 163 A C 2.374 179.972 177.584 0.023 0.000 1.172 163 A CA 2.224 54.318 52.037 0.093 0.000 0.645 163 A CB -1.230 17.866 19.000 0.160 0.000 0.813 163 A HN 0.221 nan 8.150 nan 0.000 0.454 164 V N -0.688 119.255 119.914 0.049 0.000 2.256 164 V HA -0.102 4.019 4.120 0.000 0.000 0.240 164 V C 3.038 179.046 176.094 -0.143 0.000 1.036 164 V CA 1.612 63.898 62.300 -0.025 0.000 1.008 164 V CB -1.372 30.508 31.823 0.096 0.000 0.648 164 V HN 0.598 nan 8.190 nan 0.000 0.453 165 A N 0.616 123.367 122.820 -0.114 0.000 1.927 165 A HA -0.336 3.984 4.320 0.000 0.000 0.220 165 A C 1.990 179.461 177.584 -0.188 0.000 1.185 165 A CA 2.648 54.588 52.037 -0.162 0.000 0.639 165 A CB -0.972 17.896 19.000 -0.220 0.000 0.820 165 A HN 0.609 nan 8.150 nan 0.000 0.451 166 N N -0.240 118.349 118.700 -0.186 0.000 2.149 166 N HA -0.127 4.614 4.740 0.000 0.000 0.188 166 N C 1.706 177.083 175.510 -0.221 0.000 1.019 166 N CA 1.382 54.327 53.050 -0.176 0.000 0.857 166 N CB -0.243 38.169 38.487 -0.124 0.000 0.997 166 N HN 0.477 nan 8.380 nan 0.000 0.426 167 E N 0.166 120.171 120.200 -0.326 0.000 2.051 167 E HA -0.113 4.237 4.350 0.000 0.000 0.192 167 E C 2.186 178.613 176.600 -0.289 0.000 0.991 167 E CA 0.657 56.788 56.400 -0.448 0.000 0.799 167 E CB -0.537 28.644 29.700 -0.865 0.000 0.748 167 E HN 0.370 nan 8.360 nan 0.000 0.449 168 C N 0.945 120.111 119.300 -0.224 0.000 2.398 168 C HA -0.151 4.309 4.460 0.000 0.000 0.276 168 C C 2.843 177.759 174.990 -0.124 0.000 1.222 168 C CA 0.573 59.504 59.018 -0.146 0.000 1.746 168 C CB -1.325 26.346 27.740 -0.115 0.000 2.039 168 C HN 0.400 nan 8.230 nan 0.000 0.470 169 L N 0.758 121.903 121.223 -0.130 0.000 2.127 169 L HA -0.202 4.138 4.340 0.000 0.000 0.211 169 L C 2.662 179.474 176.870 -0.098 0.000 1.089 169 L CA 1.651 56.427 54.840 -0.106 0.000 0.757 169 L CB -0.774 41.219 42.059 -0.110 0.000 0.899 169 L HN 0.485 nan 8.230 nan 0.000 0.434 170 K N 0.695 121.023 120.400 -0.121 0.000 2.217 170 K HA -0.093 4.227 4.320 0.000 0.000 0.202 170 K C 1.903 178.453 176.600 -0.084 0.000 1.051 170 K CA 0.826 57.050 56.287 -0.105 0.000 0.952 170 K CB 0.162 32.580 32.500 -0.136 0.000 0.736 170 K HN 0.316 nan 8.250 nan 0.000 0.453 171 L N -0.767 120.403 121.223 -0.089 0.000 2.529 171 L HA 0.184 4.524 4.340 0.000 0.000 0.223 171 L C 1.030 177.871 176.870 -0.047 0.000 1.113 171 L CA 0.502 55.305 54.840 -0.063 0.000 0.861 171 L CB 0.450 42.471 42.059 -0.063 0.000 1.012 171 L HN 0.504 nan 8.230 nan 0.000 0.461 172 G N 0.156 108.926 108.800 -0.051 0.000 2.131 172 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 172 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 172 G C 0.276 175.154 174.900 -0.036 0.000 0.990 172 G CA -0.003 45.074 45.100 -0.039 0.000 0.671 172 G HN 0.046 nan 8.290 nan 0.000 0.521 173 V N 0.274 120.162 119.914 -0.045 0.000 3.332 173 V HA 0.457 4.577 4.120 0.000 0.000 0.305 173 V C 1.237 177.310 176.094 -0.035 0.000 1.114 173 V CA 0.990 63.267 62.300 -0.039 0.000 1.194 173 V CB 1.666 33.460 31.823 -0.048 0.000 1.027 173 V HN 0.713 nan 8.190 nan 0.000 0.492 174 S N 3.017 118.701 115.700 -0.026 0.000 2.594 174 S HA 0.519 4.989 4.470 0.000 0.000 0.322 174 S C -0.672 173.913 174.600 -0.025 0.000 1.085 174 S CA -0.795 57.394 58.200 -0.018 0.000 1.116 174 S CB -0.100 63.102 63.200 0.002 0.000 0.979 174 S HN 0.424 nan 8.310 nan 0.000 0.465 175 I N 4.200 124.748 120.570 -0.036 0.000 2.472 175 I HA 0.376 4.546 4.170 0.000 0.000 0.290 175 I C 0.480 176.576 176.117 -0.035 0.000 1.016 175 I CA -0.100 61.172 61.300 -0.046 0.000 1.348 175 I CB 1.026 38.989 38.000 -0.061 0.000 1.417 175 I HN 0.728 nan 8.210 nan 0.000 0.521 176 Q N 3.288 123.061 119.800 -0.044 0.000 3.048 176 Q HA 0.148 4.488 4.340 0.000 0.000 0.337 176 Q C -0.742 175.232 176.000 -0.044 0.000 0.845 176 Q CA -0.646 55.138 55.803 -0.033 0.000 0.942 176 Q CB 1.087 29.811 28.738 -0.024 0.000 1.454 176 Q HN 0.746 nan 8.270 nan 0.000 0.392 177 D N 0.096 120.472 120.400 -0.040 0.000 2.319 177 D HA -0.089 4.551 4.640 0.000 0.000 0.235 177 D C -0.094 176.192 176.300 -0.023 0.000 1.304 177 D CA -0.054 53.924 54.000 -0.037 0.000 0.894 177 D CB 0.549 41.328 40.800 -0.035 0.000 1.183 177 D HN 0.195 nan 8.370 nan 0.000 0.472 178 R N -1.491 118.999 120.500 -0.017 0.000 3.205 178 R HA -0.216 4.124 4.340 0.000 0.000 0.249 178 R C -0.911 175.390 176.300 0.001 0.000 0.937 178 R CA 0.673 56.772 56.100 -0.001 0.000 0.641 178 R CB -1.539 28.766 30.300 0.007 0.000 1.114 178 R HN 0.516 nan 8.270 nan 0.000 0.451 179 K N 0.700 121.090 120.400 -0.016 0.000 2.589 179 K HA 0.232 4.552 4.320 0.000 0.000 0.253 179 K C -1.418 175.155 176.600 -0.044 0.000 0.974 179 K CA -0.629 55.640 56.287 -0.031 0.000 0.835 179 K CB 1.534 33.989 32.500 -0.074 0.000 1.272 179 K HN 0.264 nan 8.250 nan 0.000 0.444 180 E N 2.713 122.903 120.200 -0.017 0.000 2.212 180 E HA 0.714 5.064 4.350 0.000 0.000 0.268 180 E C -1.234 175.353 176.600 -0.021 0.000 0.902 180 E CA -1.042 55.355 56.400 -0.004 0.000 0.779 180 E CB 1.534 31.273 29.700 0.066 0.000 1.172 180 E HN 0.618 nan 8.360 nan 0.000 0.409 181 A N 4.654 127.457 122.820 -0.028 0.000 2.320 181 A HA 0.367 4.687 4.320 0.000 0.000 0.287 181 A C 0.632 178.218 177.584 0.005 0.000 1.181 181 A CA -0.464 51.558 52.037 -0.024 0.000 0.831 181 A CB -0.200 18.779 19.000 -0.035 0.000 1.102 181 A HN 0.714 nan 8.150 nan 0.000 0.513 182 I N -0.785 119.785 120.570 -0.000 0.000 4.240 182 I HA 0.653 4.824 4.170 0.000 0.000 0.331 182 I C 0.315 176.452 176.117 0.034 0.000 1.381 182 I CA 0.231 61.531 61.300 0.001 0.000 1.136 182 I CB 0.238 38.171 38.000 -0.112 0.000 1.137 182 I HN 0.613 nan 8.210 nan 0.000 0.411 183 A N 1.393 124.243 122.820 0.050 0.000 2.585 183 A HA 0.657 4.977 4.320 0.000 0.000 0.299 183 A C -1.440 176.195 177.584 0.086 0.000 1.047 183 A CA -0.504 51.587 52.037 0.089 0.000 0.723 183 A CB 0.791 19.870 19.000 0.132 0.000 1.275 183 A HN 0.208 nan 8.150 nan 0.000 0.408 184 L N 1.560 122.836 121.223 0.089 0.000 2.399 184 L HA 0.607 4.947 4.340 0.000 0.000 0.265 184 L C -0.403 176.369 176.870 -0.163 0.000 1.089 184 L CA -0.687 54.162 54.840 0.016 0.000 0.802 184 L CB 1.457 43.556 42.059 0.066 0.000 1.180 184 L HN 0.626 nan 8.230 nan 0.000 0.454 185 I N 1.361 121.694 120.570 -0.394 0.000 2.359 185 I HA 0.238 4.409 4.170 0.000 0.000 0.284 185 I C -0.811 174.862 176.117 -0.739 0.000 1.018 185 I CA -0.555 60.120 61.300 -1.041 0.000 1.173 185 I CB 0.628 38.169 38.000 -0.764 0.000 1.326 185 I HN 0.600 nan 8.210 nan 0.000 0.462 186 H N 3.669 122.383 119.070 -0.593 0.000 2.679 186 H HA 0.709 5.265 4.556 0.000 0.000 0.367 186 H C -1.038 174.072 175.328 -0.364 0.000 1.162 186 H CA -1.088 54.702 56.048 -0.431 0.000 1.181 186 H CB 1.553 31.222 29.762 -0.156 0.000 1.693 186 H HN 0.511 nan 8.280 nan 0.000 0.538 187 Q N 1.659 121.267 119.800 -0.321 0.000 2.275 187 Q HA 0.214 4.554 4.340 0.000 0.000 0.258 187 Q C -1.333 174.647 176.000 -0.033 0.000 0.960 187 Q CA -0.655 55.081 55.803 -0.112 0.000 0.801 187 Q CB 0.963 29.624 28.738 -0.128 0.000 1.302 187 Q HN 0.919 nan 8.270 nan 0.000 0.433 188 D N 3.085 123.518 120.400 0.055 0.000 2.718 188 D HA -0.163 4.477 4.640 0.000 0.000 0.242 188 D C 0.357 176.674 176.300 0.029 0.000 1.123 188 D CA 1.414 55.446 54.000 0.053 0.000 0.690 188 D CB -1.524 39.325 40.800 0.081 0.000 1.059 188 D HN 1.130 nan 8.370 nan 0.000 0.429 189 G N 0.532 109.327 108.800 -0.008 0.000 2.393 189 G HA2 -0.309 3.651 3.960 0.000 0.000 0.299 189 G HA3 -0.309 3.651 3.960 0.000 0.000 0.299 189 G C -0.048 174.856 174.900 0.007 0.000 0.990 189 G CA 1.062 46.141 45.100 -0.036 0.000 1.118 189 G HN 0.564 nan 8.290 nan 0.000 0.513 190 K N -0.883 119.510 120.400 -0.012 0.000 2.525 190 K HA 0.455 4.775 4.320 0.000 0.000 0.254 190 K C -0.702 175.857 176.600 -0.069 0.000 0.934 190 K CA -0.870 55.446 56.287 0.049 0.000 0.802 190 K CB 2.138 34.755 32.500 0.194 0.000 1.295 190 K HN 0.215 nan 8.250 nan 0.000 0.433 191 C N 3.791 123.151 119.300 0.100 0.000 2.265 191 C HA 0.375 4.835 4.460 0.000 0.000 0.332 191 C C 0.767 175.941 174.990 0.306 0.000 1.248 191 C CA -0.299 58.776 59.018 0.096 0.000 1.727 191 C CB -1.081 26.739 27.740 0.133 0.000 2.348 191 C HN 0.948 nan 8.230 nan 0.000 0.519 192 Y N 4.264 124.576 120.300 0.021 0.000 2.478 192 Y HA 0.341 4.891 4.550 0.000 0.000 0.261 192 Y C 1.699 177.605 175.900 0.010 0.000 1.127 192 Y CA 0.023 58.133 58.100 0.015 0.000 1.288 192 Y CB 0.410 38.851 38.460 -0.032 0.000 1.084 192 Y HN 0.945 nan 8.280 nan 0.000 0.530 193 G N 0.313 109.194 108.800 0.135 0.000 2.439 193 G HA2 0.412 4.372 3.960 0.000 0.000 0.186 193 G HA3 0.412 4.372 3.960 0.000 0.000 0.186 193 G C -1.856 173.064 174.900 0.034 0.000 1.260 193 G CA -0.336 44.820 45.100 0.094 0.000 1.020 193 G HN 0.251 nan 8.290 nan 0.000 0.470 194 A N -1.716 121.140 122.820 0.059 0.000 2.593 194 A HA 0.846 5.167 4.320 0.000 0.000 0.290 194 A C -1.347 176.286 177.584 0.083 0.000 1.126 194 A CA -0.184 51.875 52.037 0.038 0.000 0.695 194 A CB 1.594 20.613 19.000 0.031 0.000 1.290 194 A HN 1.719 nan 8.150 nan 0.000 0.414 195 V N 0.988 120.948 119.914 0.076 0.000 2.370 195 V HA 0.523 4.644 4.120 0.000 0.000 0.283 195 V C -0.432 175.710 176.094 0.081 0.000 1.023 195 V CA -0.340 62.023 62.300 0.105 0.000 0.857 195 V CB 1.195 33.089 31.823 0.118 0.000 0.985 195 V HN 0.661 nan 8.190 nan 0.000 0.443 196 V N 5.409 125.395 119.914 0.120 0.000 2.715 196 V HA 0.600 4.721 4.120 0.000 0.000 0.310 196 V C -0.053 176.073 176.094 0.054 0.000 1.054 196 V CA -0.937 61.400 62.300 0.062 0.000 0.928 196 V CB 2.069 33.919 31.823 0.045 0.000 1.007 196 V HN 0.877 nan 8.190 nan 0.000 0.437 197 R N 2.211 122.716 120.500 0.007 0.000 2.371 197 R HA 0.275 4.615 4.340 0.000 0.000 0.312 197 R C -0.535 175.786 176.300 0.034 0.000 0.980 197 R CA -0.555 55.546 56.100 0.002 0.000 0.867 197 R CB 0.849 31.103 30.300 -0.077 0.000 1.163 197 R HN 0.801 nan 8.270 nan 0.000 0.492 198 D N 5.922 126.353 120.400 0.052 0.000 2.376 198 D HA -0.058 4.582 4.640 0.000 0.000 0.278 198 D C 1.414 177.750 176.300 0.059 0.000 1.384 198 D CA 0.284 54.318 54.000 0.056 0.000 1.033 198 D CB 0.685 41.523 40.800 0.064 0.000 1.102 198 D HN 0.671 nan 8.370 nan 0.000 0.530 199 L N 3.228 124.485 121.223 0.057 0.000 2.151 199 L HA -0.262 4.078 4.340 0.000 0.000 0.215 199 L C 2.060 178.968 176.870 0.063 0.000 1.084 199 L CA 0.869 55.749 54.840 0.066 0.000 0.764 199 L CB -0.407 41.682 42.059 0.050 0.000 0.891 199 L HN 0.350 nan 8.230 nan 0.000 0.435 200 V N -0.520 119.431 119.914 0.061 0.000 2.339 200 V HA -0.187 3.933 4.120 0.000 0.000 0.234 200 V C 2.612 178.772 176.094 0.110 0.000 1.053 200 V CA 2.020 64.364 62.300 0.074 0.000 1.042 200 V CB -0.814 31.043 31.823 0.056 0.000 0.678 200 V HN 0.559 nan 8.190 nan 0.000 0.475 201 T N -1.393 113.210 114.554 0.082 0.000 2.881 201 T HA 0.018 4.368 4.350 0.000 0.000 0.270 201 T C 1.647 176.411 174.700 0.106 0.000 1.068 201 T CA 1.519 63.663 62.100 0.075 0.000 1.131 201 T CB -0.331 68.560 68.868 0.039 0.000 0.871 201 T HN 1.249 nan 8.240 nan 0.000 0.479 202 G N 2.224 111.082 108.800 0.097 0.000 2.179 202 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 202 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 202 G C -0.329 174.603 174.900 0.054 0.000 0.977 202 G CA 0.175 45.328 45.100 0.089 0.000 0.641 202 G HN 0.972 nan 8.290 nan 0.000 0.533 203 D N 0.529 120.957 120.400 0.047 0.000 2.193 203 D HA 0.550 5.190 4.640 0.000 0.000 0.249 203 D C 0.560 176.881 176.300 0.034 0.000 1.034 203 D CA -1.187 52.833 54.000 0.032 0.000 0.902 203 D CB 0.857 41.673 40.800 0.027 0.000 1.182 203 D HN 0.059 nan 8.370 nan 0.000 0.436 204 I N 1.255 121.840 120.570 0.025 0.000 2.441 204 I HA 0.280 4.450 4.170 0.000 0.000 0.287 204 I C 0.436 176.584 176.117 0.053 0.000 1.049 204 I CA -0.485 60.836 61.300 0.035 0.000 1.381 204 I CB -0.167 37.846 38.000 0.022 0.000 1.409 204 I HN 0.420 nan 8.210 nan 0.000 0.523 205 I N 4.221 124.845 120.570 0.091 0.000 2.785 205 I HA 0.609 4.780 4.170 0.000 0.000 0.302 205 I C 0.002 176.188 176.117 0.114 0.000 1.069 205 I CA -0.987 60.361 61.300 0.081 0.000 1.045 205 I CB 2.223 40.290 38.000 0.111 0.000 1.236 205 I HN 0.610 nan 8.210 nan 0.000 0.429 206 A N 4.565 127.400 122.820 0.025 0.000 2.260 206 A HA 0.635 4.956 4.320 0.000 0.000 0.314 206 A C -1.518 176.052 177.584 -0.023 0.000 1.257 206 A CA -0.195 51.873 52.037 0.052 0.000 0.871 206 A CB 0.141 19.159 19.000 0.029 0.000 1.166 206 A HN 0.562 nan 8.150 nan 0.000 0.522 207 Y N 2.361 122.668 120.300 0.011 0.000 2.417 207 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 207 Y C 0.514 176.418 175.900 0.007 0.000 0.961 207 Y CA -0.393 57.710 58.100 0.005 0.000 1.215 207 Y CB 1.678 40.133 38.460 -0.007 0.000 1.120 207 Y HN 0.649 nan 8.280 nan 0.000 0.499 208 V N 0.883 120.849 119.914 0.086 0.000 2.713 208 V HA 1.037 5.157 4.120 0.000 0.000 0.307 208 V C -0.358 175.745 176.094 0.015 0.000 1.052 208 V CA -0.775 61.585 62.300 0.101 0.000 0.967 208 V CB 1.419 33.328 31.823 0.143 0.000 1.019 208 V HN 0.840 nan 8.190 nan 0.000 0.459 209 A N 2.781 125.611 122.820 0.017 0.000 2.586 209 A HA 0.476 4.796 4.320 0.000 0.000 0.296 209 A C 0.278 177.864 177.584 0.004 0.000 1.040 209 A CA -0.274 51.680 52.037 -0.139 0.000 0.701 209 A CB 0.922 19.807 19.000 -0.191 0.000 1.277 209 A HN 0.863 nan 8.150 nan 0.000 0.413 210 K N 0.650 121.033 120.400 -0.028 0.000 2.034 210 K HA -0.100 4.220 4.320 0.000 0.000 0.214 210 K C 1.185 177.845 176.600 0.099 0.000 1.051 210 K CA 1.863 58.147 56.287 -0.005 0.000 0.931 210 K CB -0.161 32.279 32.500 -0.099 0.000 0.715 210 K HN 0.847 nan 8.250 nan 0.000 0.446 211 G N -0.254 108.566 108.800 0.033 0.000 2.601 211 G HA2 0.495 4.456 3.960 0.000 0.000 0.317 211 G HA3 0.495 4.456 3.960 0.000 0.000 0.317 211 G C -1.100 174.008 174.900 0.347 0.000 1.246 211 G CA -0.447 44.781 45.100 0.213 0.000 1.012 211 G HN 0.050 nan 8.290 nan 0.000 0.494 212 T N 0.138 115.040 114.554 0.579 0.000 3.933 212 T HA 0.285 4.636 4.350 0.000 0.000 0.357 212 T C -1.051 173.724 174.700 0.125 0.000 1.077 212 T CA -0.389 61.912 62.100 0.336 0.000 1.082 212 T CB 0.939 69.926 68.868 0.199 0.000 1.158 212 T HN 0.535 nan 8.240 nan 0.000 0.472 213 L N 4.336 125.488 121.223 -0.118 0.000 2.329 213 L HA 0.747 5.087 4.340 0.000 0.000 0.279 213 L C -1.147 175.626 176.870 -0.161 0.000 1.014 213 L CA -1.101 53.530 54.840 -0.349 0.000 0.814 213 L CB 0.975 42.552 42.059 -0.804 0.000 1.257 213 L HN 0.658 nan 8.230 nan 0.000 0.424 214 I N 4.925 125.420 120.570 -0.125 0.000 2.382 214 I HA 0.419 4.589 4.170 0.000 0.000 0.286 214 I C -0.121 175.942 176.117 -0.091 0.000 1.002 214 I CA -0.359 60.891 61.300 -0.083 0.000 1.135 214 I CB 1.821 39.791 38.000 -0.050 0.000 1.288 214 I HN 0.723 nan 8.210 nan 0.000 0.448 215 A N 3.589 126.360 122.820 -0.083 0.000 3.258 215 A HA 0.289 4.610 4.320 0.000 0.000 0.318 215 A C 0.682 178.235 177.584 -0.051 0.000 0.990 215 A CA -0.341 51.652 52.037 -0.073 0.000 0.885 215 A CB -0.141 18.809 19.000 -0.084 0.000 1.090 215 A HN 0.730 nan 8.150 nan 0.000 0.479 216 T N -1.393 113.136 114.554 -0.043 0.000 3.272 216 T HA 0.446 4.796 4.350 0.000 0.000 0.250 216 T C 1.045 175.726 174.700 -0.032 0.000 1.082 216 T CA 0.867 62.947 62.100 -0.033 0.000 0.968 216 T CB -0.842 68.010 68.868 -0.027 0.000 1.015 216 T HN 2.134 nan 8.240 nan 0.000 0.563 217 G N 0.398 109.175 108.800 -0.038 0.000 2.939 217 G HA2 0.139 4.099 3.960 0.000 0.000 0.278 217 G HA3 0.139 4.099 3.960 0.000 0.000 0.278 217 G C 0.431 175.274 174.900 -0.096 0.000 1.487 217 G CA -0.546 44.519 45.100 -0.058 0.000 0.935 217 G HN 1.013 nan 8.290 nan 0.000 0.553 218 G N -0.988 107.689 108.800 -0.204 0.000 2.777 218 G HA2 0.447 4.407 3.960 0.000 0.000 0.286 218 G HA3 0.447 4.407 3.960 0.000 0.000 0.286 218 G C 0.512 175.307 174.900 -0.176 0.000 1.283 218 G CA 0.962 45.850 45.100 -0.353 0.000 1.060 218 G HN 1.975 nan 8.290 nan 0.000 0.641 219 Y N -3.090 117.086 120.300 -0.207 0.000 2.738 219 Y HA 0.481 5.031 4.550 0.000 0.000 0.249 219 Y C 1.823 177.665 175.900 -0.096 0.000 1.153 219 Y CA -0.322 57.700 58.100 -0.130 0.000 1.165 219 Y CB -0.291 38.112 38.460 -0.095 0.000 1.235 219 Y HN 0.502 nan 8.280 nan 0.000 0.559 220 G N 1.292 109.954 108.800 -0.229 0.000 2.532 220 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 220 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 220 G C 1.706 176.602 174.900 -0.008 0.000 1.102 220 G CA 0.535 45.512 45.100 -0.206 0.000 0.742 220 G HN 0.215 nan 8.290 nan 0.000 0.577 221 R N 0.429 120.934 120.500 0.007 0.000 2.323 221 R HA 0.081 4.421 4.340 0.000 0.000 0.198 221 R C 2.397 178.749 176.300 0.086 0.000 0.988 221 R CA 0.346 56.467 56.100 0.034 0.000 1.041 221 R CB -0.452 29.841 30.300 -0.012 0.000 0.926 221 R HN 0.756 nan 8.270 nan 0.000 0.476 222 I N -3.057 117.603 120.570 0.150 0.000 3.001 222 I HA -0.034 4.136 4.170 0.000 0.000 0.268 222 I C 0.013 176.136 176.117 0.011 0.000 1.267 222 I CA 0.502 61.849 61.300 0.078 0.000 1.472 222 I CB -0.262 37.788 38.000 0.084 0.000 1.089 222 I HN -0.221 nan 8.210 nan 0.000 0.468 223 Y N 1.514 121.819 120.300 0.009 0.000 2.403 223 Y HA 0.318 4.868 4.550 0.000 0.000 0.323 223 Y C 1.432 177.339 175.900 0.011 0.000 1.226 223 Y CA -0.676 57.432 58.100 0.014 0.000 1.235 223 Y CB 1.401 39.847 38.460 -0.024 0.000 1.248 223 Y HN -0.189 nan 8.280 nan 0.000 0.489 224 K N 0.802 121.302 120.400 0.168 0.000 2.044 224 K HA 0.002 4.322 4.320 0.000 0.000 0.204 224 K C -0.477 176.188 176.600 0.108 0.000 1.049 224 K CA 1.009 57.363 56.287 0.111 0.000 0.945 224 K CB 0.021 32.580 32.500 0.097 0.000 0.724 224 K HN 0.663 nan 8.250 nan 0.000 0.440 225 N N 0.885 119.671 118.700 0.143 0.000 2.589 225 N HA 0.099 4.839 4.740 0.000 0.000 0.232 225 N C -1.355 174.187 175.510 0.053 0.000 1.015 225 N CA -0.198 52.913 53.050 0.102 0.000 0.931 225 N CB 1.889 40.459 38.487 0.138 0.000 1.150 225 N HN 0.071 nan 8.380 nan 0.000 0.512 226 T N -1.250 113.306 114.554 0.004 0.000 2.896 226 T HA 0.378 4.728 4.350 0.000 0.000 0.297 226 T C 1.020 175.690 174.700 -0.050 0.000 1.108 226 T CA -0.606 61.457 62.100 -0.062 0.000 1.004 226 T CB 1.060 69.874 68.868 -0.090 0.000 1.159 226 T HN 0.441 nan 8.240 nan 0.000 0.499 227 T N 0.137 114.666 114.554 -0.041 0.000 3.057 227 T HA 0.244 4.595 4.350 0.000 0.000 0.254 227 T C 0.659 175.364 174.700 0.009 0.000 1.094 227 T CA -0.069 62.032 62.100 0.001 0.000 1.088 227 T CB -0.634 68.268 68.868 0.057 0.000 0.934 227 T HN 0.654 nan 8.240 nan 0.000 0.497 228 N N 1.934 120.564 118.700 -0.116 0.000 2.441 228 N HA 0.421 5.161 4.740 0.000 0.000 0.251 228 N C 0.323 175.606 175.510 -0.379 0.000 1.242 228 N CA -0.362 52.437 53.050 -0.418 0.000 0.898 228 N CB 0.469 38.709 38.487 -0.413 0.000 1.100 228 N HN 0.478 nan 8.380 nan 0.000 0.443 229 A N 0.972 123.419 122.820 -0.623 0.000 2.409 229 A HA 0.041 4.361 4.320 0.000 0.000 0.246 229 A C 1.434 178.924 177.584 -0.157 0.000 1.099 229 A CA -0.493 51.429 52.037 -0.192 0.000 0.789 229 A CB 0.065 19.053 19.000 -0.020 0.000 1.053 229 A HN 0.664 nan 8.150 nan 0.000 0.503 230 V N -0.809 119.061 119.914 -0.073 0.000 3.541 230 V HA 0.058 4.178 4.120 0.000 0.000 0.272 230 V C 0.903 176.966 176.094 -0.052 0.000 1.215 230 V CA 1.391 63.658 62.300 -0.056 0.000 1.176 230 V CB -1.411 30.393 31.823 -0.032 0.000 0.854 230 V HN 1.093 nan 8.190 nan 0.000 0.496 231 V N -4.211 115.664 119.914 -0.064 0.000 3.070 231 V HA 0.443 4.563 4.120 0.000 0.000 0.345 231 V C 0.513 176.566 176.094 -0.069 0.000 1.403 231 V CA -0.216 62.055 62.300 -0.049 0.000 1.155 231 V CB -0.845 30.963 31.823 -0.026 0.000 1.140 231 V HN 0.410 nan 8.190 nan 0.000 0.505 232 C N 1.480 120.712 119.300 -0.112 0.000 2.503 232 C HA 0.477 4.937 4.460 0.000 0.000 0.356 232 C C 1.291 176.235 174.990 -0.077 0.000 1.168 232 C CA -0.211 58.728 59.018 -0.131 0.000 1.655 232 C CB -1.364 26.216 27.740 -0.265 0.000 1.660 232 C HN 0.667 nan 8.230 nan 0.000 0.484 233 E N 0.322 120.500 120.200 -0.037 0.000 2.498 233 E HA 0.186 4.536 4.350 0.000 0.000 0.203 233 E C 1.685 178.293 176.600 0.013 0.000 1.013 233 E CA 0.298 56.693 56.400 -0.009 0.000 0.927 233 E CB 0.393 30.082 29.700 -0.018 0.000 1.012 233 E HN 0.796 nan 8.360 nan 0.000 0.482 234 G N 2.366 111.179 108.800 0.021 0.000 2.203 234 G HA2 -0.392 3.569 3.960 0.000 0.000 0.263 234 G HA3 -0.392 3.569 3.960 0.000 0.000 0.263 234 G C 1.140 176.028 174.900 -0.021 0.000 1.012 234 G CA 0.990 46.105 45.100 0.026 0.000 0.749 234 G HN 0.433 nan 8.290 nan 0.000 0.512 235 T N -2.566 111.980 114.554 -0.014 0.000 2.720 235 T HA 0.006 4.357 4.350 0.000 0.000 0.268 235 T C 2.539 177.229 174.700 -0.016 0.000 1.037 235 T CA 1.794 63.888 62.100 -0.009 0.000 1.144 235 T CB -0.658 68.223 68.868 0.022 0.000 0.864 235 T HN 1.213 nan 8.240 nan 0.000 0.444 236 G N 0.987 109.779 108.800 -0.015 0.000 2.432 236 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 236 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 236 G C 1.685 176.567 174.900 -0.031 0.000 1.135 236 G CA 1.340 46.428 45.100 -0.020 0.000 0.767 236 G HN 0.537 nan 8.290 nan 0.000 0.550 237 T N 1.544 116.075 114.554 -0.039 0.000 2.737 237 T HA 0.064 4.414 4.350 0.000 0.000 0.265 237 T C 2.863 177.512 174.700 -0.085 0.000 1.038 237 T CA 1.411 63.475 62.100 -0.061 0.000 1.144 237 T CB -0.418 68.397 68.868 -0.089 0.000 0.866 237 T HN 0.363 nan 8.240 nan 0.000 0.434 238 A N 2.112 124.872 122.820 -0.100 0.000 1.917 238 A HA -0.129 4.191 4.320 0.000 0.000 0.219 238 A C 2.299 179.818 177.584 -0.108 0.000 1.182 238 A CA 1.916 53.875 52.037 -0.130 0.000 0.633 238 A CB -0.962 17.961 19.000 -0.127 0.000 0.819 238 A HN 0.757 nan 8.150 nan 0.000 0.448 239 I N -3.468 117.068 120.570 -0.057 0.000 2.676 239 I HA 0.065 4.236 4.170 0.000 0.000 0.259 239 I C 2.153 178.268 176.117 -0.005 0.000 1.194 239 I CA 1.281 62.566 61.300 -0.025 0.000 1.473 239 I CB -0.276 37.728 38.000 0.006 0.000 1.096 239 I HN 0.170 nan 8.210 nan 0.000 0.443 240 A N 1.553 124.364 122.820 -0.016 0.000 2.072 240 A HA 0.087 4.407 4.320 0.000 0.000 0.216 240 A C 2.331 179.911 177.584 -0.008 0.000 1.156 240 A CA 0.884 52.921 52.037 -0.000 0.000 0.701 240 A CB -0.484 18.508 19.000 -0.012 0.000 0.816 240 A HN 0.599 nan 8.150 nan 0.000 0.458 241 L N -0.946 120.254 121.223 -0.038 0.000 2.209 241 L HA 0.048 4.388 4.340 0.000 0.000 0.207 241 L C 1.876 178.716 176.870 -0.051 0.000 1.094 241 L CA 1.127 55.945 54.840 -0.036 0.000 0.790 241 L CB -0.187 41.826 42.059 -0.076 0.000 0.932 241 L HN 0.382 nan 8.230 nan 0.000 0.447 242 E N -0.542 119.601 120.200 -0.094 0.000 2.478 242 E HA -0.136 4.214 4.350 0.000 0.000 0.198 242 E C 1.703 178.319 176.600 0.027 0.000 1.046 242 E CA 1.093 57.429 56.400 -0.106 0.000 0.870 242 E CB 0.115 29.740 29.700 -0.125 0.000 0.818 242 E HN 0.660 nan 8.360 nan 0.000 0.527 243 T N -3.332 111.267 114.554 0.075 0.000 3.067 243 T HA 0.098 4.448 4.350 0.000 0.000 0.257 243 T C 1.664 176.362 174.700 -0.002 0.000 1.105 243 T CA 0.536 62.725 62.100 0.147 0.000 1.104 243 T CB 0.223 69.167 68.868 0.126 0.000 0.925 243 T HN 0.195 nan 8.240 nan 0.000 0.498 244 G N 1.180 109.997 108.800 0.029 0.000 2.187 244 G HA2 -0.252 3.709 3.960 0.000 0.000 0.261 244 G HA3 -0.252 3.709 3.960 0.000 0.000 0.261 244 G C 0.634 175.526 174.900 -0.013 0.000 1.000 244 G CA 0.726 45.855 45.100 0.050 0.000 0.718 244 G HN 0.621 nan 8.290 nan 0.000 0.519 245 I N -0.566 119.966 120.570 -0.062 0.000 3.971 245 I HA 0.393 4.563 4.170 0.000 0.000 0.303 245 I C 1.691 177.782 176.117 -0.043 0.000 1.233 245 I CA 0.542 61.795 61.300 -0.077 0.000 1.346 245 I CB 0.151 38.058 38.000 -0.156 0.000 1.273 245 I HN 0.329 nan 8.210 nan 0.000 0.448 246 A N 1.082 123.883 122.820 -0.033 0.000 2.264 246 A HA 0.671 4.991 4.320 0.000 0.000 0.304 246 A C -0.569 177.010 177.584 -0.009 0.000 1.100 246 A CA -0.161 51.864 52.037 -0.022 0.000 0.839 246 A CB 0.670 19.657 19.000 -0.022 0.000 1.121 246 A HN 0.262 nan 8.150 nan 0.000 0.496 247 Q N 0.198 119.991 119.800 -0.011 0.000 2.394 247 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 247 Q C -1.348 174.644 176.000 -0.014 0.000 1.089 247 Q CA -0.936 54.862 55.803 -0.009 0.000 0.812 247 Q CB 2.035 30.765 28.738 -0.013 0.000 1.353 247 Q HN 0.490 nan 8.270 nan 0.000 0.438 248 L N 1.121 122.331 121.223 -0.021 0.000 2.334 248 L HA 0.663 5.003 4.340 0.000 0.000 0.277 248 L C 0.591 177.444 176.870 -0.029 0.000 1.075 248 L CA 0.025 54.846 54.840 -0.032 0.000 0.804 248 L CB 0.769 42.791 42.059 -0.062 0.000 1.174 248 L HN 0.792 nan 8.230 nan 0.000 0.438 249 G N 0.911 109.702 108.800 -0.015 0.000 2.420 249 G HA2 0.341 4.301 3.960 0.000 0.000 0.331 249 G HA3 0.341 4.301 3.960 0.000 0.000 0.331 249 G C 0.101 174.983 174.900 -0.029 0.000 1.168 249 G CA -0.529 44.566 45.100 -0.009 0.000 0.936 249 G HN 0.721 nan 8.290 nan 0.000 0.479 250 N N 0.876 119.554 118.700 -0.037 0.000 2.702 250 N HA -0.163 4.578 4.740 0.000 0.000 0.261 250 N C 1.475 176.934 175.510 -0.085 0.000 0.965 250 N CA 0.402 53.389 53.050 -0.105 0.000 0.795 250 N CB -0.272 38.010 38.487 -0.342 0.000 0.909 250 N HN 0.401 nan 8.380 nan 0.000 0.546 251 M N 0.066 119.642 119.600 -0.040 0.000 2.346 251 M HA -0.143 4.337 4.480 0.000 0.000 0.263 251 M C 1.963 178.288 176.300 0.041 0.000 1.064 251 M CA 1.455 56.741 55.300 -0.023 0.000 1.083 251 M CB -0.385 32.158 32.600 -0.096 0.000 1.399 251 M HN 0.383 nan 8.290 nan 0.000 0.435 252 E N -0.338 119.863 120.200 0.001 0.000 2.489 252 E HA 0.118 4.468 4.350 0.000 0.000 0.193 252 E C 0.009 176.610 176.600 0.003 0.000 1.057 252 E CA 0.140 56.544 56.400 0.007 0.000 0.866 252 E CB -0.254 29.393 29.700 -0.088 0.000 0.916 252 E HN 0.248 nan 8.360 nan 0.000 0.500 253 A N 1.654 124.435 122.820 -0.066 0.000 2.506 253 A HA 0.464 4.784 4.320 0.000 0.000 0.320 253 A C -0.451 177.116 177.584 -0.029 0.000 1.424 253 A CA -0.555 51.410 52.037 -0.120 0.000 1.044 253 A CB 0.315 18.996 19.000 -0.532 0.000 1.140 253 A HN 0.069 nan 8.150 nan 0.000 0.538 254 V N 3.534 123.493 119.914 0.075 0.000 2.409 254 V HA 0.297 4.417 4.120 0.000 0.000 0.291 254 V C 0.147 176.269 176.094 0.048 0.000 1.020 254 V CA -0.556 61.718 62.300 -0.044 0.000 0.848 254 V CB 1.410 33.196 31.823 -0.062 0.000 0.990 254 V HN 0.952 nan 8.190 nan 0.000 0.430 255 Q N 3.288 123.053 119.800 -0.059 0.000 2.261 255 Q HA 0.529 4.869 4.340 0.000 0.000 0.252 255 Q C -1.673 174.312 176.000 -0.024 0.000 0.915 255 Q CA -0.382 55.481 55.803 0.101 0.000 0.915 255 Q CB 0.974 29.788 28.738 0.126 0.000 1.204 255 Q HN 0.597 nan 8.270 nan 0.000 0.421 256 F N 2.127 122.069 119.950 -0.013 0.000 2.469 256 F HA 0.300 4.827 4.527 0.000 0.000 0.332 256 F C 0.240 176.068 175.800 0.047 0.000 1.103 256 F CA -0.730 57.264 58.000 -0.010 0.000 0.979 256 F CB 1.342 40.296 39.000 -0.077 0.000 1.137 256 F HN 0.524 nan 8.300 nan 0.000 0.463 257 H N 5.251 124.380 119.070 0.099 0.000 2.467 257 H HA 0.237 4.793 4.556 0.000 0.000 0.326 257 H C -1.858 173.443 175.328 -0.045 0.000 1.094 257 H CA -2.106 53.924 56.048 -0.031 0.000 1.253 257 H CB 2.469 32.088 29.762 -0.239 0.000 1.439 257 H HN 0.297 nan 8.280 nan 0.000 0.479 258 P HA -0.109 nan 4.420 nan 0.000 0.217 258 P C 0.687 177.836 177.300 -0.252 0.000 1.150 258 P CA 1.264 64.156 63.100 -0.348 0.000 0.832 258 P CB 0.205 31.664 31.700 -0.400 0.000 0.787 259 T N -4.445 109.938 114.554 -0.285 0.000 3.316 259 T HA 0.438 4.789 4.350 0.000 0.000 0.253 259 T C -2.893 171.844 174.700 0.063 0.000 0.995 259 T CA -2.039 60.017 62.100 -0.072 0.000 1.031 259 T CB -0.089 68.736 68.868 -0.072 0.000 1.125 259 T HN 0.008 nan 8.240 nan 0.000 0.539 260 P HA 0.165 nan 4.420 nan 0.000 0.287 260 P C 0.444 177.749 177.300 0.009 0.000 1.307 260 P CA -0.812 62.316 63.100 0.046 0.000 0.777 260 P CB 0.542 32.270 31.700 0.046 0.000 0.883 261 L N 5.921 127.125 121.223 -0.031 0.000 2.878 261 L HA -0.077 4.263 4.340 0.000 0.000 0.285 261 L C -0.403 176.440 176.870 -0.045 0.000 1.090 261 L CA 0.789 55.598 54.840 -0.051 0.000 1.030 261 L CB -1.237 40.769 42.059 -0.087 0.000 1.431 261 L HN 0.329 nan 8.230 nan 0.000 0.456 262 F N 9.191 129.022 119.950 -0.198 0.000 2.443 262 F HA 0.375 4.902 4.527 0.000 0.000 0.353 262 F C -1.415 174.226 175.800 -0.265 0.000 1.101 262 F CA -1.760 56.114 58.000 -0.210 0.000 1.226 262 F CB 0.786 39.653 39.000 -0.223 0.000 1.140 262 F HN 0.439 nan 8.300 nan 0.000 0.557 263 P HA -0.013 nan 4.420 nan 0.000 0.259 263 P C 1.279 178.378 177.300 -0.334 0.000 1.233 263 P CA 0.923 63.490 63.100 -0.888 0.000 0.827 263 P CB 0.161 31.098 31.700 -1.272 0.000 1.154 264 S N 0.689 116.211 115.700 -0.296 0.000 2.392 264 S HA -0.094 4.376 4.470 0.000 0.000 0.232 264 S C 1.890 176.408 174.600 -0.137 0.000 1.041 264 S CA 1.858 59.946 58.200 -0.187 0.000 1.026 264 S CB -1.853 61.229 63.200 -0.197 0.000 0.845 264 S HN 0.331 nan 8.310 nan 0.000 0.465 265 G N 0.679 109.410 108.800 -0.114 0.000 2.141 265 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 265 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 265 G C 0.019 174.854 174.900 -0.108 0.000 0.982 265 G CA 0.078 45.138 45.100 -0.067 0.000 0.662 265 G HN 0.644 nan 8.290 nan 0.000 0.527 266 I N 1.330 121.790 120.570 -0.184 0.000 2.517 266 I HA 0.249 4.419 4.170 0.000 0.000 0.285 266 I C 1.233 177.245 176.117 -0.175 0.000 1.106 266 I CA -0.830 60.329 61.300 -0.236 0.000 1.402 266 I CB 0.715 38.443 38.000 -0.453 0.000 1.399 266 I HN 0.186 nan 8.210 nan 0.000 0.535 267 L N 7.998 129.127 121.223 -0.156 0.000 2.516 267 L HA 0.010 4.350 4.340 0.000 0.000 0.288 267 L C -0.563 176.229 176.870 -0.130 0.000 1.246 267 L CA 0.769 55.504 54.840 -0.175 0.000 0.844 267 L CB 0.244 42.164 42.059 -0.232 0.000 1.106 267 L HN 0.429 nan 8.230 nan 0.000 0.509 268 L N 4.655 125.821 121.223 -0.095 0.000 2.529 268 L HA 0.273 4.613 4.340 0.000 0.000 0.258 268 L C 0.081 176.951 176.870 0.001 0.000 1.032 268 L CA 0.120 54.940 54.840 -0.033 0.000 0.899 268 L CB 0.934 42.992 42.059 -0.003 0.000 1.174 268 L HN 0.844 nan 8.230 nan 0.000 0.458 269 T N 0.463 115.002 114.554 -0.025 0.000 2.726 269 T HA -0.204 4.147 4.350 0.000 0.000 0.356 269 T C 1.173 175.899 174.700 0.043 0.000 1.048 269 T CA 1.209 63.319 62.100 0.016 0.000 1.132 269 T CB 0.477 69.370 68.868 0.042 0.000 1.071 269 T HN 0.760 nan 8.240 nan 0.000 0.519 270 E N 0.771 120.990 120.200 0.031 0.000 2.447 270 E HA 0.183 4.533 4.350 0.000 0.000 0.195 270 E C 2.085 178.590 176.600 -0.159 0.000 1.028 270 E CA 0.544 56.813 56.400 -0.218 0.000 0.876 270 E CB -0.629 28.613 29.700 -0.764 0.000 0.885 270 E HN 0.865 nan 8.360 nan 0.000 0.500 271 G N 0.201 109.063 108.800 0.103 0.000 2.535 271 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 271 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 271 G C 1.470 176.361 174.900 -0.014 0.000 1.122 271 G CA 0.630 45.787 45.100 0.095 0.000 0.769 271 G HN 0.345 nan 8.290 nan 0.000 0.549 272 C N -0.042 119.242 119.300 -0.026 0.000 2.413 272 C HA -0.035 4.425 4.460 0.000 0.000 0.277 272 C C 3.020 177.981 174.990 -0.048 0.000 1.228 272 C CA 1.079 60.080 59.018 -0.028 0.000 1.731 272 C CB -0.655 27.072 27.740 -0.021 0.000 2.042 272 C HN 0.507 nan 8.230 nan 0.000 0.468 273 R N 0.002 120.447 120.500 -0.092 0.000 2.080 273 R HA 0.049 4.389 4.340 0.000 0.000 0.222 273 R C 2.410 178.634 176.300 -0.126 0.000 1.107 273 R CA 1.243 57.277 56.100 -0.109 0.000 0.980 273 R CB -0.685 29.522 30.300 -0.154 0.000 0.879 273 R HN 0.566 nan 8.270 nan 0.000 0.439 274 G N 0.557 109.261 108.800 -0.160 0.000 2.498 274 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 274 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 274 G C 0.406 175.190 174.900 -0.194 0.000 1.119 274 G CA 0.829 45.811 45.100 -0.197 0.000 0.766 274 G HN 0.206 nan 8.290 nan 0.000 0.552 275 D N -1.044 119.300 120.400 -0.094 0.000 2.369 275 D HA 0.330 4.970 4.640 0.000 0.000 0.211 275 D C 1.800 178.110 176.300 0.017 0.000 1.077 275 D CA 0.848 54.829 54.000 -0.032 0.000 0.842 275 D CB 0.437 41.226 40.800 -0.018 0.000 0.947 275 D HN 0.307 nan 8.370 nan 0.000 0.509 276 G N -0.281 108.512 108.800 -0.011 0.000 2.278 276 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 276 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 276 G C 0.849 175.750 174.900 0.001 0.000 1.000 276 G CA -0.284 44.824 45.100 0.014 0.000 0.635 276 G HN 0.534 nan 8.290 nan 0.000 0.495 277 G N 1.022 109.818 108.800 -0.007 0.000 2.380 277 G HA2 0.550 4.511 3.960 0.000 0.000 0.242 277 G HA3 0.550 4.511 3.960 0.000 0.000 0.242 277 G C 0.293 175.188 174.900 -0.008 0.000 1.298 277 G CA 0.661 45.761 45.100 0.000 0.000 0.878 277 G HN 1.451 nan 8.290 nan 0.000 0.542 278 I N -0.404 120.172 120.570 0.010 0.000 2.828 278 I HA 0.492 4.663 4.170 0.000 0.000 0.302 278 I C -0.314 175.809 176.117 0.011 0.000 1.101 278 I CA -1.460 59.838 61.300 -0.003 0.000 1.031 278 I CB 2.213 40.209 38.000 -0.007 0.000 1.231 278 I HN 0.189 nan 8.210 nan 0.000 0.427 279 L N 3.684 124.896 121.223 -0.018 0.000 2.418 279 L HA 0.406 4.746 4.340 0.000 0.000 0.274 279 L C 0.378 177.232 176.870 -0.027 0.000 1.135 279 L CA -0.046 54.783 54.840 -0.018 0.000 0.870 279 L CB 0.036 42.058 42.059 -0.061 0.000 1.154 279 L HN 0.626 nan 8.230 nan 0.000 0.462 280 R N 2.247 122.742 120.500 -0.007 0.000 2.368 280 R HA 0.223 4.563 4.340 0.000 0.000 0.302 280 R C -0.403 175.890 176.300 -0.011 0.000 1.002 280 R CA -0.656 55.408 56.100 -0.060 0.000 0.929 280 R CB 1.214 31.376 30.300 -0.229 0.000 1.073 280 R HN 0.566 nan 8.270 nan 0.000 0.464 281 D N 1.672 122.076 120.400 0.006 0.000 2.277 281 D HA 0.000 4.641 4.640 0.000 0.000 0.279 281 D C 1.126 177.477 176.300 0.085 0.000 1.197 281 D CA -0.133 53.859 54.000 -0.012 0.000 1.037 281 D CB 0.462 41.277 40.800 0.025 0.000 1.128 281 D HN 0.251 nan 8.370 nan 0.000 0.531 282 V N -0.239 119.749 119.914 0.122 0.000 2.825 282 V HA -0.061 4.059 4.120 0.000 0.000 0.246 282 V C 1.239 177.378 176.094 0.076 0.000 1.068 282 V CA 1.185 63.619 62.300 0.222 0.000 1.088 282 V CB -0.243 31.809 31.823 0.381 0.000 0.733 282 V HN 0.310 nan 8.190 nan 0.000 0.468 283 D N 0.672 121.083 120.400 0.018 0.000 2.123 283 D HA 0.197 4.837 4.640 0.000 0.000 0.200 283 D C 1.203 177.358 176.300 -0.241 0.000 0.976 283 D CA 1.494 55.374 54.000 -0.200 0.000 0.831 283 D CB 0.000 40.470 40.800 -0.551 0.000 0.974 283 D HN 0.489 nan 8.370 nan 0.000 0.469 284 G N 0.095 108.823 108.800 -0.120 0.000 2.894 284 G HA2 -0.126 3.834 3.960 0.000 0.000 0.263 284 G HA3 -0.126 3.834 3.960 0.000 0.000 0.263 284 G C -0.063 174.845 174.900 0.012 0.000 1.013 284 G CA 0.177 45.196 45.100 -0.135 0.000 1.226 284 G HN 0.629 nan 8.290 nan 0.000 0.563 285 H N -0.864 118.123 119.070 -0.139 0.000 5.276 285 H HA 0.692 5.248 4.556 0.000 0.000 0.086 285 H C 0.464 175.760 175.328 -0.054 0.000 1.309 285 H CA -0.558 55.438 56.048 -0.087 0.000 0.458 285 H CB 0.990 30.708 29.762 -0.074 0.000 1.614 285 H HN 0.335 nan 8.280 nan 0.000 0.093 286 R N 0.333 120.672 120.500 -0.268 0.000 3.090 286 R HA 0.037 4.377 4.340 0.000 0.000 0.264 286 R C -1.565 174.574 176.300 -0.267 0.000 1.380 286 R CA -0.177 55.802 56.100 -0.203 0.000 0.952 286 R CB 0.456 30.717 30.300 -0.064 0.000 1.428 286 R HN 0.369 nan 8.270 nan 0.000 0.371 287 F N 2.218 121.888 119.950 -0.467 0.000 2.816 287 F HA 0.107 4.634 4.527 0.000 0.000 0.302 287 F C 1.550 177.283 175.800 -0.112 0.000 1.178 287 F CA 0.046 57.862 58.000 -0.307 0.000 1.421 287 F CB 0.035 38.862 39.000 -0.288 0.000 1.114 287 F HN 0.466 nan 8.300 nan 0.000 0.573 288 M N 1.527 121.175 119.600 0.079 0.000 4.920 288 M HA -0.118 4.362 4.480 0.000 0.000 0.333 288 M C -1.145 175.209 176.300 0.089 0.000 1.122 288 M CA 1.768 57.097 55.300 0.047 0.000 1.055 288 M CB -1.342 31.257 32.600 -0.002 0.000 1.014 288 M HN -0.268 nan 8.290 nan 0.000 0.806 289 P HA -0.033 nan 4.420 nan 0.000 0.285 289 P C -0.415 176.933 177.300 0.080 0.000 1.521 289 P CA 0.605 63.741 63.100 0.060 0.000 0.792 289 P CB -0.274 31.449 31.700 0.038 0.000 1.613 290 D N -1.347 119.138 120.400 0.142 0.000 2.320 290 D HA -0.131 4.509 4.640 0.000 0.000 0.228 290 D C 1.435 177.920 176.300 0.308 0.000 0.978 290 D CA 0.959 55.059 54.000 0.168 0.000 0.905 290 D CB -0.308 40.571 40.800 0.131 0.000 1.051 290 D HN 0.087 nan 8.370 nan 0.000 0.471 291 Y N 0.807 121.337 120.300 0.382 0.000 2.269 291 Y HA 0.255 4.805 4.550 0.000 0.000 0.294 291 Y C 0.103 176.085 175.900 0.137 0.000 1.120 291 Y CA 0.918 59.210 58.100 0.320 0.000 1.159 291 Y CB 0.502 38.993 38.460 0.051 0.000 1.024 291 Y HN -0.119 nan 8.280 nan 0.000 0.532 292 E N 0.518 120.727 120.200 0.016 0.000 2.502 292 E HA 0.255 4.605 4.350 0.000 0.000 0.261 292 E C -2.708 173.902 176.600 0.017 0.000 0.974 292 E CA -2.322 54.037 56.400 -0.068 0.000 0.795 292 E CB 1.592 31.245 29.700 -0.078 0.000 1.385 292 E HN -0.007 nan 8.360 nan 0.000 0.400 293 P HA 0.021 nan 4.420 nan 0.000 0.256 293 P C -1.000 176.330 177.300 0.050 0.000 1.688 293 P CA 0.309 63.431 63.100 0.037 0.000 1.162 293 P CB 0.025 31.744 31.700 0.032 0.000 1.870 294 E N 1.733 121.961 120.200 0.047 0.000 2.569 294 E HA 0.005 4.355 4.350 0.000 0.000 0.085 294 E C -0.940 175.673 176.600 0.022 0.000 0.760 294 E CA -0.803 55.630 56.400 0.056 0.000 1.499 294 E CB -1.139 28.619 29.700 0.097 0.000 0.969 294 E HN 0.253 nan 8.360 nan 0.000 0.392 295 K N 0.460 120.867 120.400 0.012 0.000 6.826 295 K HA -0.267 4.053 4.320 0.000 0.000 0.788 295 K C 0.244 176.820 176.600 -0.041 0.000 2.287 295 K CA 0.917 57.197 56.287 -0.012 0.000 1.704 295 K CB -0.692 31.795 32.500 -0.022 0.000 2.053 295 K HN 0.148 nan 8.250 nan 0.000 0.296 296 K N 1.613 121.999 120.400 -0.023 0.000 2.020 296 K HA -0.218 4.103 4.320 0.000 0.000 0.212 296 K C 0.831 177.367 176.600 -0.106 0.000 1.050 296 K CA 2.148 58.414 56.287 -0.036 0.000 0.929 296 K CB 0.041 32.530 32.500 -0.019 0.000 0.714 296 K HN 0.725 nan 8.250 nan 0.000 0.443 297 E N 1.243 121.377 120.200 -0.110 0.000 2.373 297 E HA -0.064 4.287 4.350 0.000 0.000 0.263 297 E C 0.205 176.706 176.600 -0.164 0.000 1.073 297 E CA -0.018 56.291 56.400 -0.151 0.000 0.894 297 E CB 0.577 30.202 29.700 -0.126 0.000 1.008 297 E HN 0.317 nan 8.360 nan 0.000 0.420 298 L N -0.490 120.603 121.223 -0.216 0.000 3.512 298 L HA -0.222 4.118 4.340 0.000 0.000 0.446 298 L C -0.319 176.398 176.870 -0.254 0.000 1.290 298 L CA 0.706 55.416 54.840 -0.217 0.000 0.871 298 L CB -2.073 39.894 42.059 -0.153 0.000 1.767 298 L HN 0.811 nan 8.230 nan 0.000 0.855 299 A N -0.496 122.125 122.820 -0.331 0.000 2.587 299 A HA 0.799 5.119 4.320 0.000 0.000 0.293 299 A C 0.341 177.651 177.584 -0.457 0.000 1.087 299 A CA 0.189 51.910 52.037 -0.526 0.000 0.692 299 A CB 1.556 20.327 19.000 -0.381 0.000 1.291 299 A HN 0.462 nan 8.150 nan 0.000 0.407 300 S N 0.527 115.892 115.700 -0.557 0.000 2.580 300 S HA 0.171 4.641 4.470 0.000 0.000 0.261 300 S C 1.106 175.620 174.600 -0.144 0.000 1.366 300 S CA 0.253 58.316 58.200 -0.228 0.000 0.996 300 S CB 0.338 63.518 63.200 -0.033 0.000 0.902 300 S HN 0.709 nan 8.310 nan 0.000 0.566 301 R N 1.765 122.226 120.500 -0.066 0.000 2.096 301 R HA -0.095 4.245 4.340 0.000 0.000 0.229 301 R C 2.256 178.530 176.300 -0.043 0.000 1.134 301 R CA 2.001 58.073 56.100 -0.047 0.000 0.917 301 R CB -1.345 28.986 30.300 0.052 0.000 0.832 301 R HN 0.969 nan 8.270 nan 0.000 0.430 302 D N 0.335 120.741 120.400 0.011 0.000 2.254 302 D HA -0.166 4.474 4.640 0.000 0.000 0.201 302 D C 1.351 177.629 176.300 -0.036 0.000 0.998 302 D CA 1.351 55.344 54.000 -0.012 0.000 0.885 302 D CB 0.004 40.839 40.800 0.059 0.000 0.915 302 D HN 0.132 nan 8.370 nan 0.000 0.460 303 V N 0.749 120.652 119.914 -0.018 0.000 2.355 303 V HA -0.189 3.932 4.120 0.000 0.000 0.224 303 V C 2.864 178.917 176.094 -0.069 0.000 1.073 303 V CA 1.164 63.464 62.300 0.001 0.000 1.059 303 V CB -0.476 31.332 31.823 -0.025 0.000 0.678 303 V HN 0.105 nan 8.190 nan 0.000 0.479 304 V N 0.742 120.580 119.914 -0.125 0.000 2.592 304 V HA -0.304 3.816 4.120 0.000 0.000 0.262 304 V C 2.247 178.220 176.094 -0.201 0.000 1.108 304 V CA 2.356 64.556 62.300 -0.167 0.000 1.121 304 V CB -1.339 30.357 31.823 -0.211 0.000 0.689 304 V HN 0.568 nan 8.190 nan 0.000 0.479 305 S N -1.122 114.462 115.700 -0.193 0.000 2.412 305 S HA 0.012 4.482 4.470 0.000 0.000 0.223 305 S C 1.920 176.363 174.600 -0.262 0.000 1.048 305 S CA 0.571 58.642 58.200 -0.216 0.000 0.954 305 S CB -0.192 62.898 63.200 -0.184 0.000 0.840 305 S HN 0.473 nan 8.310 nan 0.000 0.503 306 R N 1.803 122.132 120.500 -0.286 0.000 2.206 306 R HA -0.232 4.108 4.340 0.000 0.000 0.240 306 R C 2.491 178.667 176.300 -0.206 0.000 1.117 306 R CA 2.258 58.167 56.100 -0.318 0.000 0.915 306 R CB -0.441 29.781 30.300 -0.130 0.000 0.888 306 R HN 0.329 nan 8.270 nan 0.000 0.432 307 R N 1.253 121.506 120.500 -0.411 0.000 2.193 307 R HA -0.111 4.230 4.340 0.000 0.000 0.229 307 R C 1.756 177.780 176.300 -0.459 0.000 1.110 307 R CA 1.764 57.456 56.100 -0.680 0.000 0.988 307 R CB -0.730 28.690 30.300 -1.466 0.000 0.871 307 R HN 0.419 nan 8.270 nan 0.000 0.458 308 M N 0.172 119.572 119.600 -0.333 0.000 2.539 308 M HA -0.024 4.456 4.480 0.000 0.000 0.261 308 M C 1.091 177.324 176.300 -0.110 0.000 1.069 308 M CA 1.019 56.190 55.300 -0.214 0.000 1.081 308 M CB 0.015 32.499 32.600 -0.193 0.000 1.412 308 M HN 0.033 nan 8.290 nan 0.000 0.482 309 I N -1.249 119.270 120.570 -0.086 0.000 3.939 309 I HA 0.020 4.191 4.170 0.000 0.000 0.313 309 I C 1.822 177.965 176.117 0.043 0.000 1.274 309 I CA 0.672 61.975 61.300 0.005 0.000 1.301 309 I CB -0.775 37.260 38.000 0.058 0.000 1.105 309 I HN 0.261 nan 8.210 nan 0.000 0.427 310 E N 0.582 120.784 120.200 0.003 0.000 2.015 310 E HA -0.264 4.087 4.350 0.000 0.000 0.191 310 E C 2.064 178.705 176.600 0.068 0.000 0.991 310 E CA 1.389 57.786 56.400 -0.005 0.000 0.802 310 E CB -0.177 29.453 29.700 -0.115 0.000 0.759 310 E HN 0.429 nan 8.360 nan 0.000 0.447 311 H N 0.672 119.767 119.070 0.040 0.000 2.394 311 H HA -0.141 4.415 4.556 0.000 0.000 0.297 311 H C 1.861 177.233 175.328 0.074 0.000 1.113 311 H CA 1.901 58.056 56.048 0.177 0.000 1.277 311 H CB -0.097 29.823 29.762 0.263 0.000 1.370 311 H HN 0.120 nan 8.280 nan 0.000 0.506 312 I N -0.310 120.302 120.570 0.070 0.000 2.353 312 I HA -0.173 3.998 4.170 0.000 0.000 0.248 312 I C 2.283 178.378 176.117 -0.036 0.000 1.119 312 I CA 0.972 62.269 61.300 -0.006 0.000 1.417 312 I CB -0.249 37.752 38.000 0.002 0.000 1.078 312 I HN 0.221 nan 8.210 nan 0.000 0.421 313 R N 1.105 121.594 120.500 -0.018 0.000 2.280 313 R HA -0.060 4.280 4.340 0.000 0.000 0.207 313 R C 1.243 177.519 176.300 -0.041 0.000 1.043 313 R CA 0.578 56.664 56.100 -0.024 0.000 1.006 313 R CB -0.087 30.201 30.300 -0.020 0.000 0.885 313 R HN 0.298 nan 8.270 nan 0.000 0.467 314 K N -0.322 120.043 120.400 -0.059 0.000 2.504 314 K HA 0.113 4.433 4.320 0.000 0.000 0.199 314 K C 0.868 177.411 176.600 -0.095 0.000 1.028 314 K CA 0.433 56.678 56.287 -0.070 0.000 1.164 314 K CB 0.639 33.094 32.500 -0.075 0.000 0.877 314 K HN 0.259 nan 8.250 nan 0.000 0.508 315 G N 1.473 110.223 108.800 -0.084 0.000 2.212 315 G HA2 -0.319 3.641 3.960 0.000 0.000 0.266 315 G HA3 -0.319 3.641 3.960 0.000 0.000 0.266 315 G C 0.651 175.491 174.900 -0.100 0.000 0.978 315 G CA 0.212 45.268 45.100 -0.074 0.000 0.632 315 G HN 0.241 nan 8.290 nan 0.000 0.537 316 K N 1.228 121.515 120.400 -0.187 0.000 2.630 316 K HA 0.172 4.493 4.320 0.000 0.000 0.204 316 K C 1.317 177.857 176.600 -0.099 0.000 1.024 316 K CA 0.593 56.735 56.287 -0.242 0.000 1.157 316 K CB -0.127 31.939 32.500 -0.723 0.000 0.899 316 K HN 0.512 nan 8.250 nan 0.000 0.501 317 G N 1.146 109.908 108.800 -0.063 0.000 2.530 317 G HA2 0.100 4.060 3.960 0.000 0.000 0.313 317 G HA3 0.100 4.060 3.960 0.000 0.000 0.313 317 G C -0.045 174.818 174.900 -0.061 0.000 0.971 317 G CA -0.415 44.658 45.100 -0.045 0.000 1.237 317 G HN 0.114 nan 8.290 nan 0.000 0.446 318 V N 5.327 125.209 119.914 -0.053 0.000 1.956 318 V HA 0.039 4.159 4.120 0.000 0.000 0.248 318 V C 1.231 177.219 176.094 -0.177 0.000 1.615 318 V CA -0.539 61.738 62.300 -0.037 0.000 1.558 318 V CB -0.788 31.091 31.823 0.094 0.000 1.529 318 V HN 0.863 nan 8.190 nan 0.000 0.505 319 Q N 3.731 123.453 119.800 -0.130 0.000 3.055 319 Q HA 0.184 4.524 4.340 0.000 0.000 0.190 319 Q C 0.149 176.206 176.000 0.094 0.000 1.173 319 Q CA 0.781 56.540 55.803 -0.074 0.000 1.266 319 Q CB 0.301 29.050 28.738 0.018 0.000 1.338 319 Q HN 0.737 nan 8.270 nan 0.000 0.707 320 S N -2.731 113.106 115.700 0.230 0.000 2.790 320 S HA 0.449 4.919 4.470 0.000 0.000 0.292 320 S C -2.510 172.166 174.600 0.126 0.000 1.197 320 S CA -0.981 57.385 58.200 0.276 0.000 0.851 320 S CB 0.886 64.426 63.200 0.566 0.000 1.217 320 S HN 0.451 nan 8.310 nan 0.000 0.526 321 P HA 0.183 nan 4.420 nan 0.000 0.251 321 P C -0.480 176.572 177.300 -0.413 0.000 1.251 321 P CA 0.810 63.694 63.100 -0.361 0.000 0.763 321 P CB -0.448 30.923 31.700 -0.549 0.000 1.067 322 Y N -2.756 117.653 120.300 0.182 0.000 2.435 322 Y HA 0.538 5.088 4.550 0.000 0.000 0.270 322 Y C 1.209 177.349 175.900 0.400 0.000 1.093 322 Y CA -0.108 58.128 58.100 0.227 0.000 1.226 322 Y CB 0.350 38.861 38.460 0.086 0.000 1.289 322 Y HN -0.132 nan 8.280 nan 0.000 0.529 323 G N 0.297 109.451 108.800 0.590 0.000 2.345 323 G HA2 0.269 4.230 3.960 0.000 0.000 0.310 323 G HA3 0.269 4.230 3.960 0.000 0.000 0.310 323 G C -1.702 173.229 174.900 0.051 0.000 1.476 323 G CA -1.358 43.922 45.100 0.299 0.000 0.978 323 G HN -0.069 nan 8.290 nan 0.000 0.656 324 Q N 0.023 119.753 119.800 -0.116 0.000 2.584 324 Q HA 0.615 4.955 4.340 0.000 0.000 0.235 324 Q C 0.596 176.339 176.000 -0.427 0.000 1.079 324 Q CA 0.757 56.410 55.803 -0.251 0.000 0.977 324 Q CB 0.612 29.262 28.738 -0.145 0.000 1.293 324 Q HN 1.169 nan 8.270 nan 0.000 0.553 325 H N -2.828 116.059 119.070 -0.305 0.000 2.838 325 H HA 0.605 5.161 4.556 0.000 0.000 0.269 325 H C -1.543 173.595 175.328 -0.316 0.000 1.463 325 H CA -0.883 54.904 56.048 -0.435 0.000 1.141 325 H CB -0.029 29.306 29.762 -0.712 0.000 1.821 325 H HN 0.428 nan 8.280 nan 0.000 0.544 326 L N -1.707 119.471 121.223 -0.074 0.000 2.305 326 L HA 0.702 5.042 4.340 0.000 0.000 0.261 326 L C -1.051 175.582 176.870 -0.395 0.000 1.100 326 L CA -0.847 53.935 54.840 -0.097 0.000 1.073 326 L CB 1.247 43.292 42.059 -0.023 0.000 1.656 326 L HN 0.608 nan 8.230 nan 0.000 0.536 327 W N 0.242 121.600 121.300 0.096 0.000 3.167 327 W HA 0.584 5.244 4.660 0.000 0.000 0.324 327 W C -1.459 175.117 176.519 0.095 0.000 1.230 327 W CA -0.381 57.056 57.345 0.154 0.000 1.184 327 W CB 1.330 30.946 29.460 0.259 0.000 1.414 327 W HN -0.043 nan 8.180 nan 0.000 0.551 328 L N 2.790 124.235 121.223 0.371 0.000 2.345 328 L HA 0.466 4.806 4.340 0.000 0.000 0.274 328 L C -0.833 176.218 176.870 0.300 0.000 0.999 328 L CA -0.362 54.614 54.840 0.228 0.000 0.849 328 L CB 0.643 42.771 42.059 0.115 0.000 1.220 328 L HN 0.369 nan 8.230 nan 0.000 0.422 329 D N 4.555 125.126 120.400 0.286 0.000 2.411 329 D HA 0.256 4.896 4.640 0.000 0.000 0.225 329 D C 0.975 177.371 176.300 0.161 0.000 1.156 329 D CA 0.052 54.248 54.000 0.328 0.000 0.874 329 D CB 0.502 41.563 40.800 0.436 0.000 1.034 329 D HN 0.588 nan 8.370 nan 0.000 0.502 330 I N 0.671 121.311 120.570 0.116 0.000 3.974 330 I HA 0.147 4.317 4.170 0.000 0.000 0.334 330 I C 1.484 177.614 176.117 0.022 0.000 1.437 330 I CA -0.340 60.990 61.300 0.050 0.000 1.113 330 I CB 0.255 38.275 38.000 0.032 0.000 1.063 330 I HN 0.176 nan 8.210 nan 0.000 0.400 331 S N 2.124 117.850 115.700 0.042 0.000 2.400 331 S HA -0.019 4.451 4.470 0.000 0.000 0.232 331 S C 1.014 175.605 174.600 -0.015 0.000 1.025 331 S CA 0.751 58.953 58.200 0.003 0.000 0.993 331 S CB -0.645 62.559 63.200 0.007 0.000 0.808 331 S HN 0.572 nan 8.310 nan 0.000 0.478 332 I N 1.611 122.182 120.570 0.002 0.000 2.412 332 I HA 0.490 4.660 4.170 0.000 0.000 0.279 332 I C -0.080 176.008 176.117 -0.049 0.000 1.063 332 I CA -0.142 61.144 61.300 -0.023 0.000 1.193 332 I CB 1.096 39.101 38.000 0.009 0.000 1.370 332 I HN 0.259 nan 8.210 nan 0.000 0.479 333 L N 5.220 126.367 121.223 -0.126 0.000 3.119 333 L HA 0.231 4.571 4.340 0.000 0.000 0.362 333 L C 0.316 176.907 176.870 -0.466 0.000 1.251 333 L CA -0.146 54.578 54.840 -0.193 0.000 0.931 333 L CB -0.014 41.998 42.059 -0.077 0.000 1.173 333 L HN 0.747 nan 8.230 nan 0.000 0.547 334 G N 0.933 109.429 108.800 -0.506 0.000 2.954 334 G HA2 -0.313 3.647 3.960 0.000 0.000 0.672 334 G HA3 -0.313 3.647 3.960 0.000 0.000 0.672 334 G C 0.139 174.910 174.900 -0.215 0.000 1.598 334 G CA 0.280 45.043 45.100 -0.562 0.000 1.063 334 G HN 0.472 nan 8.290 nan 0.000 0.584 335 R N 0.585 121.056 120.500 -0.048 0.000 2.388 335 R HA 0.153 4.493 4.340 0.000 0.000 0.247 335 R C 1.745 178.093 176.300 0.081 0.000 0.931 335 R CA 0.804 56.911 56.100 0.012 0.000 1.082 335 R CB -0.071 30.230 30.300 0.001 0.000 1.135 335 R HN 0.482 nan 8.270 nan 0.000 0.525 336 K N -1.330 119.199 120.400 0.215 0.000 2.424 336 K HA 0.059 4.380 4.320 0.000 0.000 0.198 336 K C 0.886 177.612 176.600 0.210 0.000 1.190 336 K CA 0.643 57.048 56.287 0.196 0.000 0.935 336 K CB 0.266 32.867 32.500 0.168 0.000 1.087 336 K HN 0.127 nan 8.250 nan 0.000 0.524 337 H N -0.199 118.864 119.070 -0.012 0.000 2.551 337 H HA 0.246 4.802 4.556 0.000 0.000 0.266 337 H C 1.229 176.538 175.328 -0.031 0.000 0.977 337 H CA 0.829 56.864 56.048 -0.021 0.000 1.163 337 H CB 0.047 29.804 29.762 -0.007 0.000 1.381 337 H HN 0.184 nan 8.280 nan 0.000 0.581 338 I N -0.532 120.101 120.570 0.105 0.000 3.194 338 I HA -0.011 4.159 4.170 0.000 0.000 0.271 338 I C 1.922 178.052 176.117 0.023 0.000 1.150 338 I CA 0.253 61.575 61.300 0.036 0.000 1.440 338 I CB 0.269 38.275 38.000 0.009 0.000 1.276 338 I HN 0.102 nan 8.210 nan 0.000 0.457 339 E N 1.188 121.406 120.200 0.029 0.000 2.516 339 E HA -0.029 4.322 4.350 0.000 0.000 0.199 339 E C -0.555 176.050 176.600 0.008 0.000 1.069 339 E CA 0.646 57.055 56.400 0.016 0.000 0.876 339 E CB 0.282 29.993 29.700 0.017 0.000 0.843 339 E HN 0.292 nan 8.360 nan 0.000 0.530 340 T N -0.346 114.211 114.554 0.005 0.000 2.942 340 T HA 0.155 4.505 4.350 0.000 0.000 0.327 340 T C -0.293 174.385 174.700 -0.036 0.000 1.360 340 T CA -0.739 61.352 62.100 -0.015 0.000 1.055 340 T CB 1.394 70.254 68.868 -0.014 0.000 1.261 340 T HN 0.029 nan 8.240 nan 0.000 0.485 341 N N 0.306 118.966 118.700 -0.066 0.000 2.900 341 N HA -0.146 4.595 4.740 0.000 0.000 0.240 341 N C -0.046 175.397 175.510 -0.111 0.000 0.953 341 N CA 1.171 54.139 53.050 -0.136 0.000 0.950 341 N CB -0.677 37.683 38.487 -0.213 0.000 1.102 341 N HN 0.656 nan 8.380 nan 0.000 0.593 342 L N -0.321 120.868 121.223 -0.056 0.000 3.263 342 L HA 0.196 4.536 4.340 0.000 0.000 0.349 342 L C 1.497 178.358 176.870 -0.015 0.000 1.313 342 L CA -0.254 54.567 54.840 -0.032 0.000 0.830 342 L CB 0.497 42.545 42.059 -0.017 0.000 1.271 342 L HN -0.039 nan 8.230 nan 0.000 0.596 343 R N 0.563 121.050 120.500 -0.023 0.000 2.062 343 R HA -0.136 4.204 4.340 0.000 0.000 0.231 343 R C 1.470 177.772 176.300 0.003 0.000 1.136 343 R CA 2.065 58.159 56.100 -0.011 0.000 0.948 343 R CB 0.300 30.584 30.300 -0.025 0.000 0.845 343 R HN 0.265 nan 8.270 nan 0.000 0.430 344 D N -0.177 120.215 120.400 -0.013 0.000 2.084 344 D HA -0.099 4.542 4.640 0.000 0.000 0.196 344 D C 1.380 177.694 176.300 0.023 0.000 0.985 344 D CA 1.136 55.135 54.000 -0.001 0.000 0.826 344 D CB -0.037 40.742 40.800 -0.035 0.000 0.978 344 D HN 0.033 nan 8.370 nan 0.000 0.456 345 V N 1.216 121.132 119.914 0.003 0.000 3.442 345 V HA -0.090 4.031 4.120 0.000 0.000 0.278 345 V C 1.622 177.732 176.094 0.026 0.000 1.215 345 V CA 0.903 63.208 62.300 0.007 0.000 1.227 345 V CB -0.775 31.045 31.823 -0.006 0.000 0.987 345 V HN 0.242 nan 8.190 nan 0.000 0.468 346 Q N -0.605 119.221 119.800 0.044 0.000 2.519 346 Q HA 0.034 4.374 4.340 0.000 0.000 0.248 346 Q C 1.783 177.830 176.000 0.077 0.000 0.804 346 Q CA 0.066 55.895 55.803 0.044 0.000 0.979 346 Q CB 0.474 29.228 28.738 0.026 0.000 1.282 346 Q HN 0.626 nan 8.270 nan 0.000 0.558 347 E N 0.909 121.188 120.200 0.131 0.000 2.107 347 E HA -0.104 4.246 4.350 0.000 0.000 0.191 347 E C 1.934 178.776 176.600 0.403 0.000 0.982 347 E CA 0.913 57.481 56.400 0.279 0.000 0.809 347 E CB 0.231 30.120 29.700 0.315 0.000 0.756 347 E HN 0.321 nan 8.360 nan 0.000 0.459 348 I N 1.117 121.856 120.570 0.282 0.000 2.194 348 I HA -0.308 3.862 4.170 0.000 0.000 0.246 348 I C 2.337 178.668 176.117 0.357 0.000 1.093 348 I CA 1.156 62.642 61.300 0.311 0.000 1.355 348 I CB -1.446 36.589 38.000 0.059 0.000 1.046 348 I HN 0.267 nan 8.210 nan 0.000 0.413 349 C N 0.277 119.688 119.300 0.185 0.000 2.446 349 C HA -0.062 4.398 4.460 0.000 0.000 0.279 349 C C 2.596 177.639 174.990 0.087 0.000 1.366 349 C CA 0.214 59.306 59.018 0.124 0.000 1.763 349 C CB -0.974 26.805 27.740 0.064 0.000 1.929 349 C HN 0.524 nan 8.230 nan 0.000 0.509 350 E N -0.370 119.850 120.200 0.033 0.000 2.060 350 E HA -0.085 4.265 4.350 0.000 0.000 0.189 350 E C 1.652 178.115 176.600 -0.229 0.000 0.974 350 E CA 1.043 57.356 56.400 -0.145 0.000 0.808 350 E CB -0.202 29.319 29.700 -0.297 0.000 0.768 350 E HN 0.730 nan 8.360 nan 0.000 0.453 351 Y N -0.775 119.499 120.300 -0.044 0.000 2.373 351 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 351 Y C 1.495 177.101 175.900 -0.491 0.000 1.129 351 Y CA 0.834 58.767 58.100 -0.278 0.000 1.226 351 Y CB 0.102 38.326 38.460 -0.394 0.000 1.000 351 Y HN 0.029 nan 8.280 nan 0.000 0.549 352 F N -2.071 117.924 119.950 0.075 0.000 2.482 352 F HA 0.269 4.796 4.527 0.000 0.000 0.278 352 F C 2.268 178.048 175.800 -0.034 0.000 0.969 352 F CA 0.507 58.513 58.000 0.011 0.000 1.223 352 F CB -1.065 37.932 39.000 -0.006 0.000 1.140 352 F HN -0.226 nan 8.300 nan 0.000 0.672 353 A N 0.322 123.245 122.820 0.173 0.000 2.172 353 A HA 0.266 4.586 4.320 0.000 0.000 0.216 353 A C 1.899 179.503 177.584 0.033 0.000 1.154 353 A CA 0.965 53.043 52.037 0.067 0.000 0.701 353 A CB -1.682 17.355 19.000 0.062 0.000 0.789 353 A HN 0.774 nan 8.150 nan 0.000 0.465 354 G N -0.700 108.102 108.800 0.003 0.000 2.356 354 G HA2 -0.155 3.805 3.960 0.000 0.000 0.296 354 G HA3 -0.155 3.805 3.960 0.000 0.000 0.296 354 G C 0.004 174.881 174.900 -0.037 0.000 1.022 354 G CA 1.044 46.120 45.100 -0.040 0.000 0.961 354 G HN 1.605 nan 8.290 nan 0.000 0.510 355 I N -5.171 115.378 120.570 -0.035 0.000 3.334 355 I HA 0.801 4.971 4.170 0.000 0.000 0.316 355 I C -0.951 175.134 176.117 -0.054 0.000 1.251 355 I CA -2.088 59.186 61.300 -0.043 0.000 0.929 355 I CB 1.601 39.590 38.000 -0.017 0.000 1.317 355 I HN -0.071 nan 8.210 nan 0.000 0.479 356 D N 1.173 121.532 120.400 -0.068 0.000 2.192 356 D HA 0.473 5.113 4.640 0.000 0.000 0.246 356 D C -2.150 174.117 176.300 -0.054 0.000 1.042 356 D CA -1.808 52.154 54.000 -0.064 0.000 0.847 356 D CB 2.874 43.630 40.800 -0.074 0.000 1.186 356 D HN 0.291 nan 8.370 nan 0.000 0.461 357 P HA 0.007 nan 4.420 nan 0.000 0.215 357 P C 0.615 177.901 177.300 -0.022 0.000 1.157 357 P CA 0.953 64.047 63.100 -0.010 0.000 0.856 357 P CB 0.230 31.934 31.700 0.007 0.000 0.786 358 A N -0.534 122.268 122.820 -0.030 0.000 2.255 358 A HA -0.101 4.219 4.320 0.000 0.000 0.206 358 A C 1.983 179.534 177.584 -0.055 0.000 1.193 358 A CA 0.797 52.813 52.037 -0.036 0.000 0.794 358 A CB -1.029 17.953 19.000 -0.031 0.000 0.794 358 A HN 0.195 nan 8.150 nan 0.000 0.481 359 E N -0.244 119.909 120.200 -0.078 0.000 2.176 359 E HA 0.121 4.471 4.350 0.000 0.000 0.194 359 E C 0.875 177.355 176.600 -0.200 0.000 0.947 359 E CA 0.225 56.551 56.400 -0.123 0.000 0.960 359 E CB 0.097 29.716 29.700 -0.134 0.000 1.002 359 E HN 0.439 nan 8.360 nan 0.000 0.479 360 K N -0.752 119.496 120.400 -0.253 0.000 2.307 360 K HA 0.241 4.561 4.320 0.000 0.000 0.239 360 K C -0.926 175.549 176.600 -0.209 0.000 1.083 360 K CA -0.910 55.077 56.287 -0.499 0.000 0.913 360 K CB 0.951 33.054 32.500 -0.661 0.000 1.322 360 K HN 0.088 nan 8.250 nan 0.000 0.514 361 W N 0.465 121.826 121.300 0.102 0.000 2.512 361 W HA 0.657 5.317 4.660 0.000 0.000 0.335 361 W C -0.484 176.306 176.519 0.451 0.000 1.088 361 W CA -1.246 56.240 57.345 0.235 0.000 1.236 361 W CB 0.570 30.188 29.460 0.264 0.000 1.307 361 W HN 0.555 nan 8.180 nan 0.000 0.567 362 A N 4.166 127.317 122.820 0.552 0.000 2.295 362 A HA 0.577 4.897 4.320 0.000 0.000 0.318 362 A C -2.043 175.578 177.584 0.061 0.000 1.134 362 A CA -1.688 50.548 52.037 0.331 0.000 0.827 362 A CB 0.417 19.499 19.000 0.137 0.000 1.136 362 A HN 0.355 nan 8.150 nan 0.000 0.493 363 P HA 0.152 nan 4.420 nan 0.000 0.230 363 P C 0.252 177.263 177.300 -0.483 0.000 1.791 363 P CA 0.164 62.692 63.100 -0.953 0.000 1.020 363 P CB -0.484 30.741 31.700 -0.792 0.000 1.977 364 V N 1.278 120.994 119.914 -0.330 0.000 3.556 364 V HA 0.671 4.791 4.120 0.000 0.000 0.292 364 V C -0.300 175.707 176.094 -0.146 0.000 1.030 364 V CA -0.788 61.435 62.300 -0.127 0.000 1.009 364 V CB 1.027 32.805 31.823 -0.076 0.000 1.242 364 V HN 0.244 nan 8.190 nan 0.000 0.431 365 L N -0.380 120.796 121.223 -0.079 0.000 4.439 365 L HA 0.499 4.840 4.340 0.000 0.000 0.261 365 L C -3.069 173.784 176.870 -0.028 0.000 1.052 365 L CA -0.529 54.242 54.840 -0.115 0.000 1.191 365 L CB 0.874 42.768 42.059 -0.275 0.000 1.969 365 L HN 0.604 nan 8.230 nan 0.000 0.580 366 P HA 0.285 nan 4.420 nan 0.000 0.263 366 P C -0.823 176.544 177.300 0.111 0.000 1.168 366 P CA 0.770 63.880 63.100 0.017 0.000 0.759 366 P CB 0.384 32.066 31.700 -0.031 0.000 0.782 367 M N 0.568 120.262 119.600 0.157 0.000 2.721 367 M HA 0.232 4.712 4.480 0.000 0.000 0.271 367 M C -0.374 175.920 176.300 -0.010 0.000 1.259 367 M CA -0.992 54.397 55.300 0.147 0.000 0.835 367 M CB 1.702 34.351 32.600 0.083 0.000 1.689 367 M HN 0.202 nan 8.290 nan 0.000 0.470 368 Q N 1.181 120.771 119.800 -0.350 0.000 2.386 368 Q HA -0.049 4.292 4.340 0.000 0.000 0.282 368 Q C -0.667 175.138 176.000 -0.324 0.000 1.050 368 Q CA 1.429 56.740 55.803 -0.821 0.000 0.918 368 Q CB 0.525 28.606 28.738 -1.096 0.000 1.266 368 Q HN 0.862 nan 8.270 nan 0.000 0.423 369 H N 2.130 120.950 119.070 -0.416 0.000 3.429 369 H HA 0.173 4.729 4.556 0.000 0.000 0.230 369 H C -1.450 173.795 175.328 -0.138 0.000 0.948 369 H CA 0.075 56.002 56.048 -0.201 0.000 1.035 369 H CB 0.312 30.027 29.762 -0.079 0.000 1.350 369 H HN 0.538 nan 8.280 nan 0.000 0.600 370 Y N 0.748 120.703 120.300 -0.575 0.000 2.605 370 Y HA 0.640 5.190 4.550 0.000 0.000 0.343 370 Y C -1.067 174.503 175.900 -0.551 0.000 1.036 370 Y CA -0.887 56.859 58.100 -0.591 0.000 1.065 370 Y CB 2.332 40.474 38.460 -0.531 0.000 1.288 370 Y HN 0.095 nan 8.280 nan 0.000 0.481 371 S N 4.579 119.286 115.700 -1.655 0.000 2.259 371 S HA 0.187 4.657 4.470 0.000 0.000 0.181 371 S C 0.377 174.364 174.600 -1.021 0.000 1.589 371 S CA -0.673 56.755 58.200 -1.287 0.000 1.234 371 S CB 0.683 62.930 63.200 -1.588 0.000 1.119 371 S HN 0.779 nan 8.310 nan 0.000 0.458 372 M N 2.389 121.681 119.600 -0.514 0.000 2.088 372 M HA -0.055 4.425 4.480 0.000 0.000 0.256 372 M C 1.734 177.978 176.300 -0.093 0.000 1.071 372 M CA 1.883 57.096 55.300 -0.144 0.000 1.097 372 M CB -0.970 31.590 32.600 -0.067 0.000 1.315 372 M HN 0.764 nan 8.290 nan 0.000 0.406 373 G N -1.219 107.555 108.800 -0.044 0.000 2.716 373 G HA2 0.442 4.403 3.960 0.000 0.000 0.251 373 G HA3 0.442 4.403 3.960 0.000 0.000 0.251 373 G C 0.152 175.138 174.900 0.144 0.000 1.224 373 G CA -0.028 45.111 45.100 0.064 0.000 0.891 373 G HN 0.800 nan 8.290 nan 0.000 0.561 374 G N -1.704 107.142 108.800 0.076 0.000 2.359 374 G HA2 0.250 4.211 3.960 0.000 0.000 0.314 374 G HA3 0.250 4.211 3.960 0.000 0.000 0.314 374 G C -0.266 174.640 174.900 0.011 0.000 1.364 374 G CA -0.689 44.439 45.100 0.047 0.000 0.978 374 G HN 0.955 nan 8.290 nan 0.000 0.615 375 I N 0.790 121.356 120.570 -0.008 0.000 3.450 375 I HA -0.149 4.021 4.170 0.000 0.000 0.336 375 I C 1.275 177.396 176.117 0.005 0.000 1.252 375 I CA 0.447 61.740 61.300 -0.012 0.000 1.427 375 I CB -0.046 37.941 38.000 -0.022 0.000 1.367 375 I HN 0.531 nan 8.210 nan 0.000 0.485 376 R N 6.561 127.065 120.500 0.007 0.000 2.347 376 R HA 0.300 4.640 4.340 0.000 0.000 0.304 376 R C -0.171 176.142 176.300 0.021 0.000 1.072 376 R CA -0.057 56.061 56.100 0.029 0.000 0.980 376 R CB 0.657 30.972 30.300 0.025 0.000 0.986 376 R HN 0.706 nan 8.270 nan 0.000 0.448 377 T N 0.257 114.844 114.554 0.054 0.000 2.901 377 T HA 0.491 4.841 4.350 0.000 0.000 0.293 377 T C -0.307 174.460 174.700 0.112 0.000 1.084 377 T CA -0.750 61.368 62.100 0.031 0.000 1.008 377 T CB 1.348 70.210 68.868 -0.010 0.000 1.170 377 T HN 0.583 nan 8.240 nan 0.000 0.509 378 D N 0.162 120.613 120.400 0.086 0.000 2.348 378 D HA 0.089 4.730 4.640 0.000 0.000 0.272 378 D C 1.407 177.912 176.300 0.341 0.000 1.237 378 D CA -0.232 53.879 54.000 0.185 0.000 1.042 378 D CB -0.222 40.673 40.800 0.159 0.000 1.117 378 D HN 0.783 nan 8.370 nan 0.000 0.548 379 Y N -1.263 119.165 120.300 0.212 0.000 2.395 379 Y HA 0.079 4.629 4.550 0.000 0.000 0.293 379 Y C 1.990 178.223 175.900 0.555 0.000 1.123 379 Y CA 0.883 59.186 58.100 0.337 0.000 1.227 379 Y CB -0.120 38.457 38.460 0.195 0.000 1.012 379 Y HN 0.284 nan 8.280 nan 0.000 0.552 380 R N 0.419 120.734 120.500 -0.309 0.000 2.310 380 R HA 0.412 4.752 4.340 0.000 0.000 0.202 380 R C 1.444 177.832 176.300 0.147 0.000 0.933 380 R CA 0.749 56.772 56.100 -0.127 0.000 1.054 380 R CB 0.113 30.037 30.300 -0.627 0.000 0.985 380 R HN 0.527 nan 8.270 nan 0.000 0.489 381 G N 0.960 109.748 108.800 -0.020 0.000 2.349 381 G HA2 -0.329 3.632 3.960 0.000 0.000 0.213 381 G HA3 -0.329 3.632 3.960 0.000 0.000 0.213 381 G C -0.027 174.578 174.900 -0.492 0.000 1.044 381 G CA 0.068 45.056 45.100 -0.186 0.000 0.633 381 G HN 0.451 nan 8.290 nan 0.000 0.506 382 E N 1.270 120.913 120.200 -0.928 0.000 2.422 382 E HA 0.539 4.890 4.350 0.000 0.000 0.260 382 E C 0.938 177.274 176.600 -0.441 0.000 1.108 382 E CA 0.385 56.111 56.400 -1.122 0.000 0.943 382 E CB 0.648 29.723 29.700 -1.042 0.000 0.961 382 E HN 0.786 nan 8.360 nan 0.000 0.443 383 A N 3.239 125.871 122.820 -0.313 0.000 3.444 383 A HA 0.296 4.617 4.320 0.000 0.000 0.189 383 A C 0.708 178.235 177.584 -0.095 0.000 1.542 383 A CA -0.283 51.669 52.037 -0.143 0.000 0.867 383 A CB 0.458 19.401 19.000 -0.096 0.000 1.712 383 A HN 0.718 nan 8.150 nan 0.000 0.556 384 K N -1.230 119.139 120.400 -0.053 0.000 2.365 384 K HA 0.093 4.413 4.320 0.000 0.000 0.197 384 K C -0.057 176.524 176.600 -0.031 0.000 1.042 384 K CA 0.246 56.513 56.287 -0.033 0.000 0.987 384 K CB -0.056 32.431 32.500 -0.021 0.000 0.779 384 K HN 0.340 nan 8.250 nan 0.000 0.484 385 L N 3.071 124.273 121.223 -0.036 0.000 2.598 385 L HA 0.124 4.464 4.340 0.000 0.000 0.241 385 L C -0.884 175.989 176.870 0.005 0.000 1.244 385 L CA -0.321 54.506 54.840 -0.021 0.000 1.198 385 L CB -0.394 41.652 42.059 -0.022 0.000 1.448 385 L HN -0.149 nan 8.230 nan 0.000 0.406 386 K N 2.607 123.013 120.400 0.010 0.000 2.427 386 K HA 0.022 4.342 4.320 0.000 0.000 0.262 386 K C 1.195 177.863 176.600 0.112 0.000 1.094 386 K CA 0.973 57.283 56.287 0.038 0.000 1.184 386 K CB -0.714 31.838 32.500 0.086 0.000 0.796 386 K HN 0.808 nan 8.250 nan 0.000 0.491 387 G N 1.264 110.112 108.800 0.081 0.000 2.316 387 G HA2 -0.238 3.723 3.960 0.000 0.000 0.203 387 G HA3 -0.238 3.723 3.960 0.000 0.000 0.203 387 G C -0.458 174.623 174.900 0.302 0.000 0.999 387 G CA -0.181 45.040 45.100 0.202 0.000 0.649 387 G HN 0.475 nan 8.290 nan 0.000 0.489 388 L N 2.395 123.733 121.223 0.192 0.000 2.262 388 L HA 0.847 5.188 4.340 0.000 0.000 0.288 388 L C -0.411 176.535 176.870 0.127 0.000 1.035 388 L CA -1.134 53.817 54.840 0.186 0.000 0.820 388 L CB 0.086 42.190 42.059 0.074 0.000 1.204 388 L HN 0.006 nan 8.230 nan 0.000 0.424 389 F N 2.543 122.406 119.950 -0.144 0.000 2.410 389 F HA 0.780 5.307 4.527 0.000 0.000 0.324 389 F C 0.797 176.445 175.800 -0.253 0.000 1.093 389 F CA -0.632 57.231 58.000 -0.228 0.000 1.028 389 F CB 1.709 40.480 39.000 -0.381 0.000 1.309 389 F HN 0.480 nan 8.300 nan 0.000 0.499 390 S N -0.659 114.990 115.700 -0.084 0.000 2.565 390 S HA 0.868 5.338 4.470 0.000 0.000 0.269 390 S C -1.788 172.689 174.600 -0.205 0.000 1.153 390 S CA -0.213 57.907 58.200 -0.134 0.000 0.835 390 S CB 1.526 64.671 63.200 -0.092 0.000 1.122 390 S HN 1.079 nan 8.310 nan 0.000 0.462 391 A N 0.933 123.641 122.820 -0.186 0.000 2.590 391 A HA 0.815 5.135 4.320 0.000 0.000 0.296 391 A C 0.003 177.516 177.584 -0.118 0.000 1.050 391 A CA 0.153 52.054 52.037 -0.226 0.000 0.697 391 A CB 0.493 19.307 19.000 -0.310 0.000 1.277 391 A HN 2.435 nan 8.150 nan 0.000 0.411 392 G N 0.342 109.104 108.800 -0.062 0.000 2.699 392 G HA2 0.185 4.145 3.960 0.000 0.000 0.686 392 G HA3 0.185 4.145 3.960 0.000 0.000 0.686 392 G C 0.482 175.403 174.900 0.034 0.000 1.301 392 G CA 0.774 45.876 45.100 0.003 0.000 0.816 392 G HN 1.893 nan 8.290 nan 0.000 0.595 393 E N 0.144 120.379 120.200 0.059 0.000 2.312 393 E HA -0.301 4.049 4.350 0.000 0.000 0.209 393 E C 2.666 179.194 176.600 -0.120 0.000 1.047 393 E CA 2.664 59.036 56.400 -0.048 0.000 0.840 393 E CB -0.321 29.302 29.700 -0.128 0.000 0.738 393 E HN 1.465 nan 8.360 nan 0.000 0.478 394 A N 0.829 123.614 122.820 -0.058 0.000 1.903 394 A HA -0.071 4.250 4.320 0.000 0.000 0.219 394 A C 1.474 179.055 177.584 -0.005 0.000 1.191 394 A CA 1.956 53.971 52.037 -0.035 0.000 0.638 394 A CB -0.622 18.356 19.000 -0.037 0.000 0.823 394 A HN 0.477 nan 8.150 nan 0.000 0.451 395 A N -2.707 120.114 122.820 0.003 0.000 2.468 395 A HA 0.523 4.843 4.320 0.000 0.000 0.277 395 A C 0.030 177.662 177.584 0.080 0.000 1.203 395 A CA 0.240 52.293 52.037 0.027 0.000 0.932 395 A CB 0.556 19.557 19.000 0.001 0.000 1.438 395 A HN 0.897 nan 8.150 nan 0.000 0.468 396 C N -0.377 118.982 119.300 0.098 0.000 3.075 396 C HA 0.380 4.841 4.460 0.000 0.000 0.262 396 C C 0.631 175.751 174.990 0.216 0.000 1.371 396 C CA -0.874 58.229 59.018 0.142 0.000 1.594 396 C CB -1.879 25.910 27.740 0.081 0.000 1.849 396 C HN 0.826 nan 8.230 nan 0.000 0.475 397 W N 2.483 123.802 121.300 0.032 0.000 2.425 397 W HA 0.114 4.775 4.660 0.000 0.000 0.277 397 W C 0.808 177.349 176.519 0.036 0.000 1.231 397 W CA 1.571 58.931 57.345 0.026 0.000 1.248 397 W CB -0.449 29.016 29.460 0.009 0.000 1.117 397 W HN 0.734 nan 8.180 nan 0.000 0.568 398 D N -0.326 120.197 120.400 0.204 0.000 3.508 398 D HA -0.258 4.383 4.640 0.000 0.000 0.232 398 D C 0.555 176.778 176.300 -0.128 0.000 1.131 398 D CA 1.356 55.391 54.000 0.058 0.000 1.040 398 D CB -1.043 39.798 40.800 0.069 0.000 0.879 398 D HN 0.434 nan 8.370 nan 0.000 0.407 399 M N -0.798 118.642 119.600 -0.268 0.000 2.496 399 M HA 0.309 4.789 4.480 0.000 0.000 0.330 399 M C 0.340 176.350 176.300 -0.484 0.000 1.133 399 M CA -0.212 54.824 55.300 -0.440 0.000 0.964 399 M CB 0.781 32.977 32.600 -0.673 0.000 1.401 399 M HN 0.127 nan 8.290 nan 0.000 0.520 400 H N 0.816 119.848 119.070 -0.064 0.000 2.501 400 H HA 0.467 5.023 4.556 0.000 0.000 0.281 400 H C 1.475 176.798 175.328 -0.008 0.000 0.988 400 H CA 1.130 57.154 56.048 -0.039 0.000 1.232 400 H CB 0.406 30.167 29.762 -0.001 0.000 1.455 400 H HN 0.514 nan 8.280 nan 0.000 0.501 401 G N 1.256 110.130 108.800 0.124 0.000 2.527 401 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 401 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 401 G C -0.006 174.936 174.900 0.071 0.000 1.175 401 G CA 0.370 45.563 45.100 0.154 0.000 0.962 401 G HN 0.281 nan 8.290 nan 0.000 0.560 402 F N 2.796 122.810 119.950 0.107 0.000 2.668 402 F HA 0.471 4.998 4.527 0.000 0.000 0.297 402 F C 1.099 176.964 175.800 0.108 0.000 1.124 402 F CA 0.381 58.451 58.000 0.116 0.000 1.353 402 F CB 0.208 39.286 39.000 0.129 0.000 0.992 402 F HN 0.437 nan 8.300 nan 0.000 0.524 403 N N 0.554 119.370 118.700 0.194 0.000 3.507 403 N HA 0.036 4.776 4.740 0.000 0.000 0.212 403 N C -0.676 174.902 175.510 0.112 0.000 1.340 403 N CA -0.510 52.628 53.050 0.146 0.000 0.844 403 N CB 0.855 39.435 38.487 0.156 0.000 1.647 403 N HN 0.108 nan 8.380 nan 0.000 0.694 404 R N 3.024 123.560 120.500 0.061 0.000 2.694 404 R HA 0.251 4.592 4.340 0.000 0.000 0.268 404 R C -0.945 175.380 176.300 0.041 0.000 1.061 404 R CA 0.021 56.150 56.100 0.049 0.000 1.133 404 R CB 0.732 30.782 30.300 -0.416 0.000 1.020 404 R HN 0.430 nan 8.270 nan 0.000 0.475 405 L N 3.617 124.892 121.223 0.086 0.000 2.272 405 L HA 0.373 4.713 4.340 0.000 0.000 0.289 405 L C 0.191 177.138 176.870 0.127 0.000 1.032 405 L CA -0.287 54.612 54.840 0.099 0.000 0.810 405 L CB 1.274 43.409 42.059 0.127 0.000 1.205 405 L HN 0.951 nan 8.230 nan 0.000 0.422 406 G N 3.210 112.107 108.800 0.162 0.000 2.268 406 G HA2 0.224 4.184 3.960 0.000 0.000 0.257 406 G HA3 0.224 4.184 3.960 0.000 0.000 0.257 406 G C 0.968 176.096 174.900 0.380 0.000 0.827 406 G CA 0.554 45.869 45.100 0.357 0.000 0.960 406 G HN 1.460 nan 8.290 nan 0.000 0.353 407 G N 1.651 110.576 108.800 0.208 0.000 2.141 407 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 407 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 407 G C 0.863 175.806 174.900 0.072 0.000 0.982 407 G CA 0.667 45.764 45.100 -0.005 0.000 0.662 407 G HN 0.793 nan 8.290 nan 0.000 0.527 408 N N -0.651 118.102 118.700 0.088 0.000 2.439 408 N HA 0.072 4.812 4.740 0.000 0.000 0.176 408 N C 2.292 177.810 175.510 0.013 0.000 1.029 408 N CA 0.653 53.762 53.050 0.098 0.000 0.886 408 N CB 0.058 38.609 38.487 0.106 0.000 1.057 408 N HN 0.253 nan 8.380 nan 0.000 0.437 409 S N 0.770 116.432 115.700 -0.062 0.000 2.370 409 S HA -0.111 4.359 4.470 0.000 0.000 0.226 409 S C 1.637 176.246 174.600 0.014 0.000 1.033 409 S CA 1.275 59.421 58.200 -0.090 0.000 1.011 409 S CB -0.145 62.874 63.200 -0.301 0.000 0.852 409 S HN 0.295 nan 8.310 nan 0.000 0.457 410 V N -0.154 119.777 119.914 0.028 0.000 3.337 410 V HA 0.472 4.592 4.120 0.000 0.000 0.343 410 V C 1.065 177.219 176.094 0.100 0.000 1.302 410 V CA 0.812 63.148 62.300 0.061 0.000 1.268 410 V CB 0.024 31.880 31.823 0.055 0.000 1.185 410 V HN 0.379 nan 8.190 nan 0.000 0.447 411 S N -0.189 115.575 115.700 0.107 0.000 2.670 411 S HA 0.084 4.554 4.470 0.000 0.000 0.241 411 S C 1.694 176.387 174.600 0.155 0.000 1.077 411 S CA 0.664 58.978 58.200 0.190 0.000 0.899 411 S CB 0.176 63.566 63.200 0.318 0.000 0.835 411 S HN 0.743 nan 8.310 nan 0.000 0.481 412 E N 1.148 121.352 120.200 0.007 0.000 2.107 412 E HA -0.010 4.340 4.350 0.000 0.000 0.191 412 E C 1.947 178.575 176.600 0.047 0.000 0.982 412 E CA 0.985 57.365 56.400 -0.033 0.000 0.809 412 E CB -0.286 29.401 29.700 -0.021 0.000 0.756 412 E HN 0.543 nan 8.360 nan 0.000 0.459 413 A N 0.785 123.635 122.820 0.050 0.000 1.841 413 A HA -0.177 4.143 4.320 0.000 0.000 0.216 413 A C 2.413 180.008 177.584 0.019 0.000 1.199 413 A CA 1.941 53.996 52.037 0.031 0.000 0.621 413 A CB -0.925 18.102 19.000 0.046 0.000 0.835 413 A HN 0.220 nan 8.150 nan 0.000 0.445 414 V N -0.530 119.416 119.914 0.052 0.000 2.358 414 V HA -0.194 3.926 4.120 0.000 0.000 0.246 414 V C 2.544 178.635 176.094 -0.004 0.000 1.047 414 V CA 1.702 64.028 62.300 0.042 0.000 1.035 414 V CB -0.964 30.903 31.823 0.073 0.000 0.658 414 V HN 0.353 nan 8.190 nan 0.000 0.452 415 V N 0.690 120.630 119.914 0.043 0.000 2.214 415 V HA -0.335 3.785 4.120 0.000 0.000 0.247 415 V C 2.823 178.894 176.094 -0.039 0.000 1.051 415 V CA 2.460 64.784 62.300 0.040 0.000 1.003 415 V CB -1.398 30.594 31.823 0.280 0.000 0.635 415 V HN 0.551 nan 8.190 nan 0.000 0.447 416 A N 0.379 123.174 122.820 -0.042 0.000 1.971 416 A HA -0.237 4.083 4.320 0.000 0.000 0.222 416 A C 2.362 179.755 177.584 -0.318 0.000 1.182 416 A CA 2.403 54.209 52.037 -0.384 0.000 0.649 416 A CB -1.391 17.287 19.000 -0.538 0.000 0.818 416 A HN 0.651 nan 8.150 nan 0.000 0.458 417 G N -1.029 107.665 108.800 -0.176 0.000 2.422 417 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 417 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 417 G C 1.611 176.452 174.900 -0.098 0.000 1.146 417 G CA 1.159 46.186 45.100 -0.121 0.000 0.769 417 G HN 0.529 nan 8.290 nan 0.000 0.547 418 M N -0.457 119.056 119.600 -0.145 0.000 2.123 418 M HA 0.106 4.587 4.480 0.000 0.000 0.263 418 M C 2.361 178.572 176.300 -0.149 0.000 1.069 418 M CA 0.875 56.053 55.300 -0.202 0.000 1.133 418 M CB -0.311 31.950 32.600 -0.564 0.000 1.356 418 M HN 0.138 nan 8.290 nan 0.000 0.415 419 I N 0.017 120.448 120.570 -0.232 0.000 2.087 419 I HA -0.182 3.988 4.170 0.000 0.000 0.231 419 I C 2.293 178.236 176.117 -0.290 0.000 1.058 419 I CA 1.216 62.387 61.300 -0.216 0.000 1.328 419 I CB -0.740 37.190 38.000 -0.117 0.000 1.079 419 I HN -0.041 nan 8.210 nan 0.000 0.397 420 V N 1.299 121.038 119.914 -0.291 0.000 2.764 420 V HA -0.273 3.847 4.120 0.000 0.000 0.261 420 V C 2.325 178.411 176.094 -0.014 0.000 1.108 420 V CA 1.880 64.084 62.300 -0.160 0.000 1.129 420 V CB -1.858 29.786 31.823 -0.299 0.000 0.701 420 V HN 0.655 nan 8.190 nan 0.000 0.495 421 G N -0.576 108.203 108.800 -0.036 0.000 2.404 421 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 421 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 421 G C 1.431 176.403 174.900 0.120 0.000 1.189 421 G CA 0.336 45.478 45.100 0.070 0.000 0.789 421 G HN 0.456 nan 8.290 nan 0.000 0.533 422 E N 0.394 120.643 120.200 0.082 0.000 2.118 422 E HA -0.109 4.241 4.350 0.000 0.000 0.195 422 E C 2.049 178.783 176.600 0.224 0.000 0.992 422 E CA 0.839 57.302 56.400 0.106 0.000 0.804 422 E CB -0.398 29.338 29.700 0.061 0.000 0.741 422 E HN 0.753 nan 8.360 nan 0.000 0.458 423 Y N -1.453 118.938 120.300 0.152 0.000 2.516 423 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 423 Y C 2.034 178.051 175.900 0.195 0.000 1.131 423 Y CA -0.249 57.970 58.100 0.198 0.000 1.281 423 Y CB 0.070 38.671 38.460 0.235 0.000 1.013 423 Y HN -0.005 nan 8.280 nan 0.000 0.554 424 F N 0.379 120.311 119.950 -0.030 0.000 2.262 424 F HA 0.077 4.605 4.527 0.000 0.000 0.292 424 F C 2.239 177.920 175.800 -0.198 0.000 1.081 424 F CA 0.646 58.369 58.000 -0.462 0.000 1.355 424 F CB -0.604 38.122 39.000 -0.456 0.000 1.069 424 F HN -0.091 nan 8.300 nan 0.000 0.506 425 A N 0.064 122.847 122.820 -0.062 0.000 1.877 425 A HA -0.195 4.125 4.320 0.000 0.000 0.216 425 A C 2.255 179.785 177.584 -0.090 0.000 1.186 425 A CA 1.785 53.746 52.037 -0.127 0.000 0.620 425 A CB -0.980 18.009 19.000 -0.018 0.000 0.822 425 A HN 0.468 nan 8.150 nan 0.000 0.443 426 E N -1.263 118.954 120.200 0.029 0.000 2.033 426 E HA -0.304 4.046 4.350 0.000 0.000 0.199 426 E C 1.942 178.561 176.600 0.032 0.000 1.011 426 E CA 1.772 58.208 56.400 0.060 0.000 0.815 426 E CB -0.290 29.503 29.700 0.155 0.000 0.755 426 E HN 0.852 nan 8.360 nan 0.000 0.451 427 H N -0.074 118.975 119.070 -0.035 0.000 2.265 427 H HA -0.162 4.394 4.556 0.000 0.000 0.295 427 H C 2.211 177.465 175.328 -0.124 0.000 1.084 427 H CA 2.475 58.506 56.048 -0.028 0.000 1.261 427 H CB -0.532 29.246 29.762 0.026 0.000 1.360 427 H HN 0.203 nan 8.280 nan 0.000 0.487 428 C N 0.670 119.777 119.300 -0.321 0.000 2.413 428 C HA -0.040 4.420 4.460 0.000 0.000 0.277 428 C C 3.105 177.938 174.990 -0.261 0.000 1.265 428 C CA 1.045 59.836 59.018 -0.378 0.000 1.752 428 C CB -1.444 26.005 27.740 -0.485 0.000 1.998 428 C HN 0.794 nan 8.230 nan 0.000 0.489 429 A N 0.512 123.216 122.820 -0.192 0.000 2.066 429 A HA -0.074 4.247 4.320 0.000 0.000 0.218 429 A C 1.879 179.400 177.584 -0.105 0.000 1.157 429 A CA 1.496 53.460 52.037 -0.122 0.000 0.670 429 A CB -0.264 18.687 19.000 -0.082 0.000 0.804 429 A HN 0.689 nan 8.150 nan 0.000 0.453 430 N N -1.101 117.523 118.700 -0.126 0.000 2.622 430 N HA 0.017 4.757 4.740 0.000 0.000 0.213 430 N C 0.694 176.125 175.510 -0.131 0.000 1.037 430 N CA 0.769 53.761 53.050 -0.097 0.000 0.999 430 N CB -1.034 37.423 38.487 -0.051 0.000 1.342 430 N HN 0.218 nan 8.380 nan 0.000 0.465 431 T N 3.180 117.603 114.554 -0.218 0.000 2.867 431 T HA -0.090 4.260 4.350 0.000 0.000 0.290 431 T C -0.350 174.251 174.700 -0.166 0.000 1.025 431 T CA 0.474 62.440 62.100 -0.222 0.000 1.146 431 T CB 0.071 68.641 68.868 -0.497 0.000 1.024 431 T HN 0.005 nan 8.240 nan 0.000 0.519 432 Q N 3.370 123.114 119.800 -0.093 0.000 2.312 432 Q HA 0.562 4.902 4.340 0.000 0.000 0.263 432 Q C -0.569 175.385 176.000 -0.078 0.000 0.995 432 Q CA -0.599 55.156 55.803 -0.080 0.000 0.853 432 Q CB 2.124 30.828 28.738 -0.057 0.000 1.300 432 Q HN 0.488 nan 8.270 nan 0.000 0.448 433 V N 1.402 121.246 119.914 -0.115 0.000 2.815 433 V HA 0.257 4.377 4.120 0.000 0.000 0.314 433 V C -0.224 175.732 176.094 -0.231 0.000 1.064 433 V CA -0.704 61.478 62.300 -0.196 0.000 0.952 433 V CB 2.175 33.810 31.823 -0.314 0.000 1.020 433 V HN 0.692 nan 8.190 nan 0.000 0.439 434 D N 3.784 124.025 120.400 -0.266 0.000 2.518 434 D HA 0.281 4.922 4.640 0.000 0.000 0.230 434 D C -0.422 175.731 176.300 -0.244 0.000 1.138 434 D CA -0.229 53.669 54.000 -0.171 0.000 0.964 434 D CB 0.561 41.339 40.800 -0.036 0.000 1.011 434 D HN 0.353 nan 8.370 nan 0.000 0.517 435 L N 2.823 123.890 121.223 -0.260 0.000 2.433 435 L HA 0.150 4.490 4.340 0.000 0.000 0.275 435 L C 0.869 177.718 176.870 -0.035 0.000 1.128 435 L CA 0.325 55.055 54.840 -0.183 0.000 0.875 435 L CB 0.586 42.556 42.059 -0.149 0.000 1.171 435 L HN 0.095 nan 8.230 nan 0.000 0.463 436 E N 1.114 121.349 120.200 0.059 0.000 2.158 436 E HA 0.125 4.476 4.350 0.000 0.000 0.271 436 E C 0.804 177.445 176.600 0.068 0.000 0.911 436 E CA -0.194 56.247 56.400 0.067 0.000 0.767 436 E CB 1.696 31.458 29.700 0.104 0.000 1.120 436 E HN 0.704 nan 8.360 nan 0.000 0.405 437 T N 0.744 115.323 114.554 0.041 0.000 2.759 437 T HA -0.256 4.094 4.350 0.000 0.000 0.269 437 T C 1.722 176.455 174.700 0.055 0.000 1.042 437 T CA 1.236 63.359 62.100 0.038 0.000 1.140 437 T CB 0.029 68.909 68.868 0.020 0.000 0.864 437 T HN 0.358 nan 8.240 nan 0.000 0.455 438 K N 0.701 121.136 120.400 0.059 0.000 2.097 438 K HA -0.082 4.238 4.320 0.000 0.000 0.206 438 K C 2.405 179.062 176.600 0.095 0.000 1.049 438 K CA 1.569 57.895 56.287 0.064 0.000 0.933 438 K CB -0.449 32.085 32.500 0.057 0.000 0.717 438 K HN 0.335 nan 8.250 nan 0.000 0.442 439 T N 1.693 116.320 114.554 0.122 0.000 2.732 439 T HA -0.052 4.298 4.350 0.000 0.000 0.261 439 T C 1.628 176.454 174.700 0.210 0.000 1.040 439 T CA 0.899 63.108 62.100 0.182 0.000 1.145 439 T CB -0.067 68.910 68.868 0.183 0.000 0.866 439 T HN 0.076 nan 8.240 nan 0.000 0.427 440 L N 1.273 122.578 121.223 0.138 0.000 1.978 440 L HA -0.179 4.161 4.340 0.000 0.000 0.218 440 L C 2.545 179.497 176.870 0.137 0.000 1.075 440 L CA 2.111 57.018 54.840 0.112 0.000 0.767 440 L CB -1.246 40.856 42.059 0.071 0.000 0.890 440 L HN 0.446 nan 8.230 nan 0.000 0.434 441 E N -0.259 120.002 120.200 0.102 0.000 2.070 441 E HA -0.295 4.055 4.350 0.000 0.000 0.197 441 E C 2.189 178.845 176.600 0.093 0.000 1.004 441 E CA 1.642 58.090 56.400 0.081 0.000 0.805 441 E CB -0.093 29.639 29.700 0.054 0.000 0.744 441 E HN 0.338 nan 8.360 nan 0.000 0.451 442 K N 0.111 120.575 120.400 0.107 0.000 2.034 442 K HA -0.219 4.101 4.320 0.000 0.000 0.214 442 K C 1.916 178.529 176.600 0.023 0.000 1.051 442 K CA 1.698 58.018 56.287 0.055 0.000 0.931 442 K CB -0.198 32.334 32.500 0.054 0.000 0.715 442 K HN 0.008 nan 8.250 nan 0.000 0.446 443 F N 0.231 120.166 119.950 -0.025 0.000 2.113 443 F HA -0.194 4.334 4.527 0.000 0.000 0.297 443 F C 2.258 178.048 175.800 -0.015 0.000 1.103 443 F CA 1.079 59.057 58.000 -0.037 0.000 1.248 443 F CB -0.535 38.432 39.000 -0.054 0.000 0.999 443 F HN -0.148 nan 8.300 nan 0.000 0.475 444 V N 0.183 120.210 119.914 0.188 0.000 2.237 444 V HA -0.300 3.820 4.120 0.000 0.000 0.245 444 V C 2.154 178.284 176.094 0.061 0.000 1.046 444 V CA 1.989 64.353 62.300 0.108 0.000 1.007 444 V CB -0.742 31.131 31.823 0.084 0.000 0.638 444 V HN 0.251 nan 8.190 nan 0.000 0.445 445 K N 0.495 120.923 120.400 0.047 0.000 2.281 445 K HA -0.100 4.221 4.320 0.000 0.000 0.203 445 K C 2.101 178.708 176.600 0.013 0.000 1.046 445 K CA 1.322 57.624 56.287 0.025 0.000 0.938 445 K CB -0.507 32.005 32.500 0.020 0.000 0.737 445 K HN 0.579 nan 8.250 nan 0.000 0.458 446 G N 0.517 109.315 108.800 -0.002 0.000 2.430 446 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 446 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 446 G C 1.448 176.348 174.900 0.001 0.000 1.146 446 G CA 0.084 45.162 45.100 -0.037 0.000 0.793 446 G HN 0.096 nan 8.290 nan 0.000 0.537 447 Q N 0.476 120.295 119.800 0.033 0.000 2.137 447 Q HA 0.030 4.370 4.340 0.000 0.000 0.198 447 Q C 2.435 178.477 176.000 0.070 0.000 0.960 447 Q CA 0.704 56.554 55.803 0.078 0.000 0.847 447 Q CB -0.148 28.629 28.738 0.066 0.000 0.915 447 Q HN 0.614 nan 8.270 nan 0.000 0.448 448 E N 0.650 120.872 120.200 0.038 0.000 2.085 448 E HA -0.178 4.173 4.350 0.000 0.000 0.194 448 E C 1.906 178.525 176.600 0.032 0.000 0.994 448 E CA 1.072 57.484 56.400 0.020 0.000 0.801 448 E CB -0.080 29.631 29.700 0.018 0.000 0.743 448 E HN 0.290 nan 8.360 nan 0.000 0.453 449 A N 1.325 124.172 122.820 0.046 0.000 1.883 449 A HA -0.242 4.078 4.320 0.000 0.000 0.217 449 A C 2.100 179.748 177.584 0.107 0.000 1.186 449 A CA 1.586 53.654 52.037 0.053 0.000 0.624 449 A CB -0.890 18.131 19.000 0.035 0.000 0.822 449 A HN 0.381 nan 8.150 nan 0.000 0.444 450 Y N 0.316 120.593 120.300 -0.039 0.000 2.114 450 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 450 Y C 2.338 178.221 175.900 -0.029 0.000 1.165 450 Y CA 1.943 60.019 58.100 -0.039 0.000 1.148 450 Y CB -0.574 37.851 38.460 -0.059 0.000 0.972 450 Y HN 0.247 nan 8.280 nan 0.000 0.504 451 M N 0.233 119.780 119.600 -0.089 0.000 2.080 451 M HA -0.245 4.235 4.480 0.000 0.000 0.260 451 M C 2.237 178.492 176.300 -0.075 0.000 1.068 451 M CA 1.735 56.925 55.300 -0.183 0.000 1.109 451 M CB -1.150 31.371 32.600 -0.131 0.000 1.342 451 M HN 0.229 nan 8.290 nan 0.000 0.405 452 K N -0.067 120.324 120.400 -0.015 0.000 2.009 452 K HA -0.132 4.188 4.320 0.000 0.000 0.210 452 K C 2.150 178.757 176.600 0.013 0.000 1.049 452 K CA 1.923 58.212 56.287 0.003 0.000 0.929 452 K CB 0.001 32.510 32.500 0.015 0.000 0.714 452 K HN 0.191 nan 8.250 nan 0.000 0.440 453 S N 1.430 117.155 115.700 0.042 0.000 2.372 453 S HA -0.195 4.275 4.470 0.000 0.000 0.227 453 S C 1.882 176.503 174.600 0.035 0.000 1.044 453 S CA 1.466 59.699 58.200 0.054 0.000 1.050 453 S CB -0.374 62.891 63.200 0.108 0.000 0.901 453 S HN 0.240 nan 8.310 nan 0.000 0.447 454 L N 0.917 122.150 121.223 0.016 0.000 2.042 454 L HA -0.121 4.220 4.340 0.000 0.000 0.210 454 L C 2.310 179.167 176.870 -0.023 0.000 1.076 454 L CA 0.967 55.796 54.840 -0.018 0.000 0.749 454 L CB -0.732 41.269 42.059 -0.096 0.000 0.893 454 L HN 0.232 nan 8.230 nan 0.000 0.432 455 V N -0.416 119.485 119.914 -0.022 0.000 2.379 455 V HA -0.195 3.925 4.120 0.000 0.000 0.245 455 V C 2.003 178.092 176.094 -0.009 0.000 1.044 455 V CA 1.579 63.868 62.300 -0.017 0.000 1.036 455 V CB -0.494 31.322 31.823 -0.012 0.000 0.664 455 V HN 0.468 nan 8.190 nan 0.000 0.453 456 E N 0.447 120.647 120.200 -0.001 0.000 2.502 456 E HA 0.046 4.396 4.350 0.000 0.000 0.194 456 E C 1.080 177.682 176.600 0.002 0.000 1.062 456 E CA 0.101 56.503 56.400 0.002 0.000 0.867 456 E CB 0.094 29.798 29.700 0.007 0.000 0.888 456 E HN 0.441 nan 8.360 nan 0.000 0.510 457 S N 0.989 116.689 115.700 0.001 0.000 2.558 457 S HA -0.065 4.405 4.470 0.000 0.000 0.291 457 S C 0.773 175.371 174.600 -0.004 0.000 1.306 457 S CA 0.335 58.536 58.200 0.001 0.000 1.056 457 S CB 0.536 63.736 63.200 -0.001 0.000 0.836 457 S HN 0.156 nan 8.310 nan 0.000 0.504 458 K N 2.802 123.200 120.400 -0.003 0.000 2.438 458 K HA 0.215 4.535 4.320 0.000 0.000 0.206 458 K C 1.147 177.743 176.600 -0.006 0.000 1.081 458 K CA 0.080 56.364 56.287 -0.005 0.000 1.053 458 K CB 0.367 32.865 32.500 -0.002 0.000 0.908 458 K HN 0.674 nan 8.250 nan 0.000 0.556 459 G N 1.529 110.325 108.800 -0.007 0.000 2.750 459 G HA2 0.014 3.974 3.960 0.000 0.000 0.250 459 G HA3 0.014 3.974 3.960 0.000 0.000 0.250 459 G C 0.353 175.246 174.900 -0.012 0.000 1.230 459 G CA 0.157 45.251 45.100 -0.009 0.000 0.883 459 G HN 0.208 nan 8.290 nan 0.000 0.573 460 T N -2.010 112.537 114.554 -0.011 0.000 3.584 460 T HA 0.374 4.724 4.350 0.000 0.000 0.259 460 T C -0.343 174.350 174.700 -0.011 0.000 1.009 460 T CA -0.550 61.544 62.100 -0.010 0.000 1.103 460 T CB 0.499 69.365 68.868 -0.005 0.000 1.099 460 T HN 0.361 nan 8.240 nan 0.000 0.539 461 E N 1.549 121.738 120.200 -0.018 0.000 2.191 461 E HA 0.307 4.657 4.350 0.000 0.000 0.278 461 E C -1.057 175.523 176.600 -0.034 0.000 0.972 461 E CA -0.541 55.849 56.400 -0.018 0.000 0.804 461 E CB 1.970 31.659 29.700 -0.017 0.000 1.110 461 E HN 0.371 nan 8.360 nan 0.000 0.394 462 D N 2.308 122.696 120.400 -0.019 0.000 2.365 462 D HA 0.005 4.645 4.640 0.000 0.000 0.237 462 D C 0.987 177.252 176.300 -0.058 0.000 1.190 462 D CA -0.121 53.862 54.000 -0.028 0.000 0.867 462 D CB 0.959 41.783 40.800 0.039 0.000 1.050 462 D HN 0.164 nan 8.370 nan 0.000 0.491 463 V N 5.100 124.907 119.914 -0.177 0.000 2.546 463 V HA -0.220 3.900 4.120 0.000 0.000 0.254 463 V C 1.512 177.523 176.094 -0.138 0.000 1.076 463 V CA 1.762 63.937 62.300 -0.208 0.000 1.087 463 V CB -0.648 30.964 31.823 -0.352 0.000 0.674 463 V HN 0.670 nan 8.190 nan 0.000 0.470 464 F N -0.152 119.788 119.950 -0.016 0.000 2.502 464 F HA -0.011 4.516 4.527 0.000 0.000 0.298 464 F C 2.338 178.134 175.800 -0.006 0.000 1.111 464 F CA 1.030 59.021 58.000 -0.015 0.000 1.445 464 F CB 0.018 39.009 39.000 -0.016 0.000 1.081 464 F HN 0.161 nan 8.300 nan 0.000 0.558 465 K N 0.100 120.593 120.400 0.156 0.000 2.242 465 K HA 0.082 4.402 4.320 0.000 0.000 0.200 465 K C 1.814 178.454 176.600 0.066 0.000 1.050 465 K CA 0.700 57.045 56.287 0.097 0.000 0.981 465 K CB 0.144 32.686 32.500 0.070 0.000 0.795 465 K HN 0.265 nan 8.250 nan 0.000 0.477 466 I N 1.624 122.224 120.570 0.049 0.000 2.286 466 I HA -0.230 3.940 4.170 0.000 0.000 0.245 466 I C 2.449 178.592 176.117 0.042 0.000 1.104 466 I CA 1.020 62.342 61.300 0.036 0.000 1.397 466 I CB -0.171 37.841 38.000 0.020 0.000 1.072 466 I HN 0.075 nan 8.210 nan 0.000 0.417 467 K N 1.903 122.334 120.400 0.053 0.000 1.991 467 K HA -0.212 4.108 4.320 0.000 0.000 0.212 467 K C 1.619 178.256 176.600 0.061 0.000 1.049 467 K CA 2.229 58.552 56.287 0.060 0.000 0.932 467 K CB -0.534 32.026 32.500 0.101 0.000 0.717 467 K HN 0.291 nan 8.250 nan 0.000 0.441 468 N N -0.493 118.255 118.700 0.080 0.000 2.289 468 N HA -0.169 4.571 4.740 0.000 0.000 0.184 468 N C 1.819 177.356 175.510 0.045 0.000 1.016 468 N CA 0.745 53.832 53.050 0.061 0.000 0.872 468 N CB -0.091 38.434 38.487 0.064 0.000 0.973 468 N HN 0.127 nan 8.380 nan 0.000 0.433 469 R N 1.664 122.190 120.500 0.043 0.000 2.090 469 R HA 0.044 4.384 4.340 0.000 0.000 0.228 469 R C 2.068 178.382 176.300 0.022 0.000 1.110 469 R CA 0.988 57.108 56.100 0.033 0.000 0.973 469 R CB -0.479 29.841 30.300 0.033 0.000 0.869 469 R HN 0.249 nan 8.270 nan 0.000 0.440 470 M N 0.627 120.238 119.600 0.018 0.000 2.086 470 M HA -0.198 4.282 4.480 0.000 0.000 0.261 470 M C 1.272 177.557 176.300 -0.024 0.000 1.067 470 M CA 1.994 57.293 55.300 -0.001 0.000 1.116 470 M CB -0.135 32.465 32.600 -0.001 0.000 1.348 470 M HN 0.055 nan 8.290 nan 0.000 0.407 471 K N -0.140 120.256 120.400 -0.007 0.000 2.280 471 K HA -0.138 4.183 4.320 0.000 0.000 0.202 471 K C 1.433 178.036 176.600 0.005 0.000 1.047 471 K CA 1.328 57.610 56.287 -0.008 0.000 0.942 471 K CB -0.374 32.143 32.500 0.028 0.000 0.739 471 K HN 0.536 nan 8.250 nan 0.000 0.457 472 D N 0.909 121.319 120.400 0.016 0.000 2.120 472 D HA -0.078 4.562 4.640 0.000 0.000 0.202 472 D C 2.137 178.450 176.300 0.022 0.000 0.972 472 D CA 0.994 55.014 54.000 0.033 0.000 0.837 472 D CB 0.119 40.941 40.800 0.037 0.000 0.989 472 D HN -0.056 nan 8.370 nan 0.000 0.469 473 V N 1.950 121.865 119.914 0.002 0.000 2.252 473 V HA -0.295 3.825 4.120 0.000 0.000 0.249 473 V C 2.622 178.701 176.094 -0.025 0.000 1.056 473 V CA 1.355 63.653 62.300 -0.003 0.000 1.022 473 V CB -0.506 31.311 31.823 -0.010 0.000 0.641 473 V HN 0.202 nan 8.190 nan 0.000 0.445 474 M N 0.042 119.577 119.600 -0.110 0.000 2.084 474 M HA -0.213 4.267 4.480 0.000 0.000 0.259 474 M C 2.232 178.449 176.300 -0.137 0.000 1.072 474 M CA 1.961 57.098 55.300 -0.272 0.000 1.107 474 M CB -1.611 30.608 32.600 -0.635 0.000 1.299 474 M HN 0.468 nan 8.290 nan 0.000 0.413 475 D N 0.125 120.515 120.400 -0.017 0.000 2.311 475 D HA -0.183 4.457 4.640 0.000 0.000 0.212 475 D C 1.244 177.665 176.300 0.202 0.000 0.972 475 D CA 0.972 55.113 54.000 0.236 0.000 0.887 475 D CB 0.181 41.114 40.800 0.222 0.000 0.915 475 D HN 0.382 nan 8.370 nan 0.000 0.497 476 D N -0.350 120.128 120.400 0.130 0.000 2.255 476 D HA -0.034 4.606 4.640 0.000 0.000 0.224 476 D C 1.733 178.127 176.300 0.156 0.000 0.997 476 D CA 0.335 54.414 54.000 0.131 0.000 0.906 476 D CB 0.033 40.891 40.800 0.097 0.000 1.047 476 D HN 0.212 nan 8.370 nan 0.000 0.458 477 N N 0.641 119.427 118.700 0.143 0.000 2.333 477 N HA -0.053 4.687 4.740 0.000 0.000 0.178 477 N C 1.375 176.991 175.510 0.177 0.000 1.018 477 N CA 0.447 53.607 53.050 0.184 0.000 0.882 477 N CB 0.541 39.121 38.487 0.155 0.000 0.984 477 N HN 0.023 nan 8.380 nan 0.000 0.434 478 V N 1.125 121.140 119.914 0.168 0.000 3.252 478 V HA 0.246 4.366 4.120 0.000 0.000 0.350 478 V C 1.460 177.762 176.094 0.345 0.000 1.329 478 V CA -0.391 62.045 62.300 0.227 0.000 1.258 478 V CB -0.267 31.668 31.823 0.186 0.000 1.208 478 V HN 0.098 nan 8.190 nan 0.000 0.462 479 G N 0.387 109.332 108.800 0.241 0.000 2.447 479 G HA2 0.184 4.144 3.960 0.000 0.000 0.269 479 G HA3 0.184 4.144 3.960 0.000 0.000 0.269 479 G C 1.070 175.836 174.900 -0.223 0.000 1.455 479 G CA -0.273 44.916 45.100 0.149 0.000 1.061 479 G HN 0.269 nan 8.290 nan 0.000 0.545 480 I N -1.046 119.191 120.570 -0.556 0.000 2.315 480 I HA 0.005 4.175 4.170 0.000 0.000 0.248 480 I C 0.428 176.188 176.117 -0.594 0.000 1.117 480 I CA 0.957 61.736 61.300 -0.870 0.000 1.404 480 I CB -0.164 37.279 38.000 -0.928 0.000 1.071 480 I HN 0.028 nan 8.210 nan 0.000 0.419 481 F N 1.885 121.741 119.950 -0.156 0.000 2.361 481 F HA 0.418 4.945 4.527 0.000 0.000 0.364 481 F C 0.511 176.277 175.800 -0.058 0.000 1.117 481 F CA -0.781 57.161 58.000 -0.097 0.000 1.071 481 F CB 0.754 39.697 39.000 -0.096 0.000 1.188 481 F HN -0.189 nan 8.300 nan 0.000 0.464 482 R N 2.681 123.279 120.500 0.163 0.000 2.720 482 R HA 0.517 4.858 4.340 0.000 0.000 0.272 482 R C -1.270 175.063 176.300 0.054 0.000 0.991 482 R CA -1.033 55.134 56.100 0.111 0.000 1.010 482 R CB 1.698 32.092 30.300 0.156 0.000 1.141 482 R HN 0.598 nan 8.270 nan 0.000 0.494 483 D N 0.031 120.445 120.400 0.024 0.000 2.736 483 D HA 0.091 4.731 4.640 0.000 0.000 0.223 483 D C 0.580 176.917 176.300 0.062 0.000 1.231 483 D CA -0.687 53.315 54.000 0.003 0.000 0.818 483 D CB 1.254 41.986 40.800 -0.112 0.000 1.587 483 D HN 0.491 nan 8.370 nan 0.000 0.463 484 G N 1.284 110.137 108.800 0.089 0.000 2.649 484 G HA2 -0.251 3.710 3.960 0.000 0.000 0.220 484 G HA3 -0.251 3.710 3.960 0.000 0.000 0.220 484 G C -0.862 174.115 174.900 0.128 0.000 1.189 484 G CA 1.566 46.730 45.100 0.107 0.000 0.777 484 G HN 0.474 nan 8.290 nan 0.000 0.602 485 P HA -0.049 nan 4.420 nan 0.000 0.216 485 P C 1.407 178.860 177.300 0.255 0.000 1.153 485 P CA 1.273 64.499 63.100 0.210 0.000 0.848 485 P CB -0.196 31.665 31.700 0.268 0.000 0.787 486 H N -1.718 117.384 119.070 0.052 0.000 2.502 486 H HA 0.079 4.635 4.556 0.000 0.000 0.283 486 H C 0.757 176.119 175.328 0.057 0.000 1.015 486 H CA 0.247 56.327 56.048 0.053 0.000 1.298 486 H CB -0.094 29.703 29.762 0.059 0.000 1.411 486 H HN 0.066 nan 8.280 nan 0.000 0.556 487 L N 0.890 122.224 121.223 0.186 0.000 2.715 487 L HA 0.055 4.395 4.340 0.000 0.000 0.238 487 L C 1.244 178.170 176.870 0.093 0.000 1.212 487 L CA 0.787 55.703 54.840 0.127 0.000 1.017 487 L CB 0.108 42.239 42.059 0.120 0.000 1.269 487 L HN 0.212 nan 8.230 nan 0.000 0.452 488 E N -0.853 119.399 120.200 0.087 0.000 2.571 488 E HA -0.015 4.335 4.350 0.000 0.000 0.204 488 E C 1.760 178.385 176.600 0.042 0.000 0.851 488 E CA 0.040 56.477 56.400 0.061 0.000 1.358 488 E CB 0.356 30.095 29.700 0.064 0.000 1.327 488 E HN 0.372 nan 8.360 nan 0.000 0.665 489 K N 0.767 121.185 120.400 0.029 0.000 2.362 489 K HA 0.100 4.421 4.320 0.000 0.000 0.200 489 K C 1.542 178.149 176.600 0.012 0.000 1.046 489 K CA 1.125 57.412 56.287 0.001 0.000 0.952 489 K CB 0.275 32.745 32.500 -0.051 0.000 0.753 489 K HN 0.044 nan 8.250 nan 0.000 0.466 490 A N 1.326 124.164 122.820 0.030 0.000 1.864 490 A HA 0.048 4.368 4.320 0.000 0.000 0.213 490 A C 2.178 179.784 177.584 0.036 0.000 1.266 490 A CA 0.710 52.767 52.037 0.033 0.000 0.612 490 A CB -0.691 18.339 19.000 0.049 0.000 0.940 490 A HN 0.075 nan 8.150 nan 0.000 0.463 491 V N 1.037 120.977 119.914 0.043 0.000 2.764 491 V HA -0.269 3.852 4.120 0.000 0.000 0.261 491 V C 2.515 178.635 176.094 0.043 0.000 1.108 491 V CA 2.564 64.889 62.300 0.042 0.000 1.129 491 V CB -0.764 31.084 31.823 0.042 0.000 0.701 491 V HN 0.643 nan 8.190 nan 0.000 0.495 492 K N 0.572 120.995 120.400 0.038 0.000 2.063 492 K HA -0.035 4.286 4.320 0.000 0.000 0.204 492 K C 2.070 178.694 176.600 0.040 0.000 1.039 492 K CA 1.430 57.739 56.287 0.036 0.000 0.957 492 K CB -0.427 32.090 32.500 0.028 0.000 0.764 492 K HN 0.393 nan 8.250 nan 0.000 0.447 493 E N 0.350 120.569 120.200 0.032 0.000 2.110 493 E HA -0.120 4.230 4.350 0.000 0.000 0.193 493 E C 1.957 178.586 176.600 0.047 0.000 0.988 493 E CA 0.974 57.394 56.400 0.033 0.000 0.804 493 E CB -0.052 29.661 29.700 0.022 0.000 0.745 493 E HN 0.240 nan 8.360 nan 0.000 0.458 494 L N 0.632 121.884 121.223 0.048 0.000 2.127 494 L HA -0.226 4.114 4.340 0.000 0.000 0.211 494 L C 2.574 179.509 176.870 0.108 0.000 1.089 494 L CA 1.323 56.200 54.840 0.061 0.000 0.757 494 L CB -0.359 41.727 42.059 0.045 0.000 0.899 494 L HN 0.251 nan 8.230 nan 0.000 0.434 495 E N 0.196 120.462 120.200 0.111 0.000 2.033 495 E HA -0.247 4.103 4.350 0.000 0.000 0.189 495 E C 2.041 178.724 176.600 0.139 0.000 0.979 495 E CA 0.716 57.212 56.400 0.159 0.000 0.802 495 E CB 0.009 29.778 29.700 0.116 0.000 0.763 495 E HN 0.333 nan 8.360 nan 0.000 0.449 496 E N 0.052 120.302 120.200 0.083 0.000 2.333 496 E HA -0.206 4.144 4.350 0.000 0.000 0.200 496 E C 1.739 178.373 176.600 0.057 0.000 1.010 496 E CA 0.637 57.070 56.400 0.055 0.000 0.841 496 E CB 0.173 29.896 29.700 0.038 0.000 0.757 496 E HN 0.213 nan 8.360 nan 0.000 0.508 497 L N -0.447 120.827 121.223 0.085 0.000 2.253 497 L HA -0.070 4.270 4.340 0.000 0.000 0.205 497 L C 2.058 179.008 176.870 0.133 0.000 1.078 497 L CA 0.866 55.757 54.840 0.086 0.000 0.805 497 L CB -0.922 41.183 42.059 0.077 0.000 0.963 497 L HN 0.221 nan 8.230 nan 0.000 0.459 498 Y N 0.899 121.222 120.300 0.039 0.000 2.483 498 Y HA -0.188 4.363 4.550 0.000 0.000 0.291 498 Y C 1.986 177.912 175.900 0.043 0.000 1.143 498 Y CA 1.284 59.410 58.100 0.044 0.000 1.289 498 Y CB -0.285 38.226 38.460 0.086 0.000 0.983 498 Y HN 0.172 nan 8.280 nan 0.000 0.556 499 K N -0.378 119.979 120.400 -0.072 0.000 2.262 499 K HA 0.022 4.342 4.320 0.000 0.000 0.200 499 K C 1.834 178.380 176.600 -0.089 0.000 1.049 499 K CA 0.789 56.978 56.287 -0.164 0.000 0.979 499 K CB 0.160 32.611 32.500 -0.082 0.000 0.773 499 K HN 0.198 nan 8.250 nan 0.000 0.474 500 K N 0.785 121.170 120.400 -0.025 0.000 2.186 500 K HA -0.016 4.305 4.320 0.000 0.000 0.202 500 K C 1.977 178.574 176.600 -0.006 0.000 1.052 500 K CA 1.199 57.479 56.287 -0.011 0.000 0.965 500 K CB 0.156 32.661 32.500 0.008 0.000 0.746 500 K HN 0.064 nan 8.250 nan 0.000 0.457 501 S N 1.379 117.089 115.700 0.017 0.000 2.595 501 S HA -0.063 4.408 4.470 0.000 0.000 0.235 501 S C 1.293 175.910 174.600 0.028 0.000 0.974 501 S CA 0.770 58.994 58.200 0.040 0.000 0.942 501 S CB -0.186 63.082 63.200 0.114 0.000 0.766 501 S HN 0.238 nan 8.310 nan 0.000 0.536 502 K N 0.736 121.125 120.400 -0.018 0.000 2.358 502 K HA 0.242 4.562 4.320 0.000 0.000 0.197 502 K C 0.043 176.638 176.600 -0.009 0.000 1.025 502 K CA -0.074 56.203 56.287 -0.017 0.000 1.104 502 K CB 0.121 32.568 32.500 -0.089 0.000 0.855 502 K HN 0.236 nan 8.250 nan 0.000 0.531 503 N N 1.456 120.147 118.700 -0.014 0.000 2.467 503 N HA 0.109 4.850 4.740 0.000 0.000 0.278 503 N C -0.757 174.745 175.510 -0.014 0.000 1.306 503 N CA 0.031 53.073 53.050 -0.013 0.000 0.905 503 N CB 1.151 39.628 38.487 -0.017 0.000 1.236 503 N HN -0.129 nan 8.380 nan 0.000 0.509 504 V N -0.368 119.537 119.914 -0.015 0.000 2.863 504 V HA 0.749 4.870 4.120 0.000 0.000 0.307 504 V C 0.876 176.948 176.094 -0.036 0.000 1.061 504 V CA -0.773 61.508 62.300 -0.033 0.000 1.024 504 V CB 1.786 33.578 31.823 -0.052 0.000 1.049 504 V HN 0.252 nan 8.190 nan 0.000 0.471 505 G N 2.818 111.588 108.800 -0.049 0.000 2.666 505 G HA2 0.704 4.664 3.960 0.000 0.000 0.303 505 G HA3 0.704 4.664 3.960 0.000 0.000 0.303 505 G C -0.895 173.966 174.900 -0.065 0.000 1.412 505 G CA -0.623 44.450 45.100 -0.044 0.000 0.979 505 G HN 0.849 nan 8.290 nan 0.000 0.507 506 I N -0.658 119.873 120.570 -0.066 0.000 2.566 506 I HA 0.566 4.736 4.170 0.000 0.000 0.303 506 I C 0.649 176.739 176.117 -0.046 0.000 0.983 506 I CA -1.158 60.096 61.300 -0.078 0.000 1.235 506 I CB 2.211 40.158 38.000 -0.087 0.000 1.386 506 I HN 0.416 nan 8.210 nan 0.000 0.494 507 K N 1.799 122.177 120.400 -0.037 0.000 2.168 507 K HA 0.165 4.486 4.320 0.000 0.000 0.201 507 K C 0.196 176.786 176.600 -0.017 0.000 1.049 507 K CA 0.439 56.715 56.287 -0.018 0.000 0.974 507 K CB 0.004 32.503 32.500 -0.003 0.000 0.792 507 K HN 0.579 nan 8.250 nan 0.000 0.463 508 N N 2.146 120.832 118.700 -0.024 0.000 2.405 508 N HA 0.001 4.741 4.740 0.000 0.000 0.260 508 N C 0.440 175.929 175.510 -0.034 0.000 1.152 508 N CA 0.229 53.262 53.050 -0.029 0.000 0.948 508 N CB 1.555 40.019 38.487 -0.038 0.000 1.111 508 N HN -0.052 nan 8.380 nan 0.000 0.485 509 K N 1.956 122.343 120.400 -0.022 0.000 2.228 509 K HA -0.021 4.299 4.320 0.000 0.000 0.202 509 K C 0.244 176.838 176.600 -0.011 0.000 1.051 509 K CA 0.403 56.682 56.287 -0.014 0.000 0.960 509 K CB 0.057 32.557 32.500 -0.001 0.000 0.743 509 K HN 0.619 nan 8.250 nan 0.000 0.458 510 R N 0.325 120.811 120.500 -0.023 0.000 2.587 510 R HA -0.090 4.250 4.340 0.000 0.000 0.268 510 R C 0.529 176.814 176.300 -0.026 0.000 0.978 510 R CA 0.462 56.550 56.100 -0.020 0.000 1.097 510 R CB 0.014 30.205 30.300 -0.183 0.000 0.917 510 R HN 0.098 nan 8.270 nan 0.000 0.414 511 L N 2.185 123.457 121.223 0.081 0.000 2.700 511 L HA 0.160 4.500 4.340 0.000 0.000 0.234 511 L C -0.146 176.792 176.870 0.112 0.000 1.156 511 L CA -0.333 54.550 54.840 0.072 0.000 0.946 511 L CB -0.240 41.865 42.059 0.077 0.000 1.216 511 L HN 0.797 nan 8.230 nan 0.000 0.493 512 H N -2.582 116.495 119.070 0.013 0.000 2.865 512 H HA 0.434 4.990 4.556 0.000 0.000 0.372 512 H C 0.461 175.800 175.328 0.019 0.000 1.173 512 H CA -0.580 55.478 56.048 0.017 0.000 1.147 512 H CB 1.305 31.075 29.762 0.013 0.000 1.805 512 H HN -0.093 nan 8.280 nan 0.000 0.553 513 A N 2.062 124.894 122.820 0.020 0.000 2.642 513 A HA -0.303 4.017 4.320 0.000 0.000 0.307 513 A C 0.208 177.727 177.584 -0.109 0.000 1.512 513 A CA 1.218 53.242 52.037 -0.022 0.000 0.861 513 A CB -2.245 16.777 19.000 0.037 0.000 0.991 513 A HN 0.785 nan 8.150 nan 0.000 0.449 514 N N -0.028 118.608 118.700 -0.106 0.000 2.419 514 N HA 0.332 5.072 4.740 0.000 0.000 0.264 514 N C -1.030 174.447 175.510 -0.056 0.000 1.031 514 N CA -1.608 51.380 53.050 -0.103 0.000 0.951 514 N CB 1.324 39.751 38.487 -0.099 0.000 1.101 514 N HN 0.238 nan 8.380 nan 0.000 0.488 515 P HA -0.019 nan 4.420 nan 0.000 0.222 515 P C 0.886 178.164 177.300 -0.036 0.000 1.157 515 P CA 0.716 63.801 63.100 -0.025 0.000 0.816 515 P CB 0.689 32.395 31.700 0.010 0.000 0.813 516 E N 0.261 120.442 120.200 -0.032 0.000 2.051 516 E HA -0.172 4.178 4.350 0.000 0.000 0.192 516 E C 2.058 178.551 176.600 -0.177 0.000 0.991 516 E CA 0.770 57.114 56.400 -0.093 0.000 0.799 516 E CB -0.558 29.099 29.700 -0.072 0.000 0.748 516 E HN -0.010 nan 8.360 nan 0.000 0.449 517 L N 1.426 122.572 121.223 -0.129 0.000 2.127 517 L HA -0.158 4.182 4.340 0.000 0.000 0.211 517 L C 1.778 178.500 176.870 -0.246 0.000 1.089 517 L CA 1.813 56.583 54.840 -0.117 0.000 0.757 517 L CB -0.310 41.733 42.059 -0.027 0.000 0.899 517 L HN 0.159 nan 8.230 nan 0.000 0.434 518 E N -0.448 119.560 120.200 -0.319 0.000 2.031 518 E HA -0.192 4.158 4.350 0.000 0.000 0.193 518 E C 1.821 177.990 176.600 -0.719 0.000 0.994 518 E CA 1.322 57.310 56.400 -0.686 0.000 0.800 518 E CB -0.137 29.369 29.700 -0.323 0.000 0.752 518 E HN 0.505 nan 8.360 nan 0.000 0.447 519 E N -0.016 119.958 120.200 -0.375 0.000 2.515 519 E HA -0.104 4.247 4.350 0.000 0.000 0.201 519 E C 1.454 177.872 176.600 -0.302 0.000 1.071 519 E CA 0.530 56.759 56.400 -0.284 0.000 0.880 519 E CB 0.154 29.734 29.700 -0.200 0.000 0.828 519 E HN 0.242 nan 8.360 nan 0.000 0.540 520 A N 0.493 123.117 122.820 -0.327 0.000 1.924 520 A HA -0.081 4.240 4.320 0.000 0.000 0.211 520 A C 1.830 179.360 177.584 -0.089 0.000 1.198 520 A CA 0.542 52.461 52.037 -0.197 0.000 0.657 520 A CB -0.430 18.475 19.000 -0.158 0.000 0.852 520 A HN 0.340 nan 8.150 nan 0.000 0.454 521 Y N -1.514 118.721 120.300 -0.109 0.000 2.500 521 Y HA 0.356 4.906 4.550 0.000 0.000 0.270 521 Y C 1.879 177.771 175.900 -0.014 0.000 1.134 521 Y CA 0.003 58.053 58.100 -0.083 0.000 1.293 521 Y CB -0.186 38.130 38.460 -0.241 0.000 1.063 521 Y HN 0.063 nan 8.280 nan 0.000 0.534 522 R N 0.356 120.754 120.500 -0.170 0.000 2.066 522 R HA 0.010 4.350 4.340 0.000 0.000 0.224 522 R C 2.142 178.424 176.300 -0.031 0.000 1.122 522 R CA 1.161 57.210 56.100 -0.084 0.000 0.974 522 R CB -0.548 29.626 30.300 -0.210 0.000 0.871 522 R HN 0.309 nan 8.270 nan 0.000 0.435 523 V N 2.044 121.928 119.914 -0.050 0.000 2.231 523 V HA -0.208 3.912 4.120 0.000 0.000 0.248 523 V C -0.883 175.215 176.094 0.008 0.000 1.054 523 V CA 2.117 64.405 62.300 -0.020 0.000 1.015 523 V CB -1.195 30.614 31.823 -0.024 0.000 0.638 523 V HN 0.202 nan 8.190 nan 0.000 0.444 524 P HA -0.224 nan 4.420 nan 0.000 0.218 524 P C 1.890 179.146 177.300 -0.073 0.000 1.152 524 P CA 1.925 65.083 63.100 0.096 0.000 0.857 524 P CB -0.145 31.674 31.700 0.199 0.000 0.787 525 M N -2.526 117.038 119.600 -0.061 0.000 2.086 525 M HA -0.143 4.337 4.480 0.000 0.000 0.261 525 M C 2.268 178.468 176.300 -0.168 0.000 1.067 525 M CA 1.972 57.186 55.300 -0.144 0.000 1.116 525 M CB -0.907 31.657 32.600 -0.060 0.000 1.348 525 M HN -0.074 nan 8.290 nan 0.000 0.407 526 M N 0.439 119.980 119.600 -0.099 0.000 2.082 526 M HA -0.231 4.249 4.480 0.000 0.000 0.258 526 M C 2.223 178.454 176.300 -0.115 0.000 1.069 526 M CA 1.709 56.956 55.300 -0.090 0.000 1.102 526 M CB -0.736 31.838 32.600 -0.044 0.000 1.336 526 M HN 0.287 nan 8.290 nan 0.000 0.404 527 L N 0.016 121.174 121.223 -0.108 0.000 2.013 527 L HA -0.265 4.075 4.340 0.000 0.000 0.212 527 L C 2.432 179.196 176.870 -0.176 0.000 1.073 527 L CA 1.609 56.389 54.840 -0.099 0.000 0.753 527 L CB -0.727 41.314 42.059 -0.030 0.000 0.890 527 L HN 0.318 nan 8.230 nan 0.000 0.432 528 K N -0.602 119.573 120.400 -0.376 0.000 2.147 528 K HA -0.124 4.196 4.320 0.000 0.000 0.205 528 K C 1.914 178.395 176.600 -0.198 0.000 1.049 528 K CA 0.961 56.971 56.287 -0.462 0.000 0.936 528 K CB -0.125 31.765 32.500 -1.016 0.000 0.722 528 K HN 0.133 nan 8.250 nan 0.000 0.446 529 V N 0.720 120.504 119.914 -0.216 0.000 2.719 529 V HA -0.107 4.013 4.120 0.000 0.000 0.252 529 V C 2.097 178.085 176.094 -0.177 0.000 1.065 529 V CA 1.611 63.782 62.300 -0.216 0.000 1.086 529 V CB -0.090 31.572 31.823 -0.268 0.000 0.700 529 V HN 0.318 nan 8.190 nan 0.000 0.467 530 A N -0.116 122.634 122.820 -0.117 0.000 1.897 530 A HA -0.041 4.279 4.320 0.000 0.000 0.215 530 A C 2.139 179.705 177.584 -0.030 0.000 1.181 530 A CA 1.208 53.201 52.037 -0.075 0.000 0.620 530 A CB -0.386 18.576 19.000 -0.063 0.000 0.821 530 A HN 0.466 nan 8.150 nan 0.000 0.443 531 L N -0.654 120.576 121.223 0.012 0.000 2.131 531 L HA -0.241 4.099 4.340 0.000 0.000 0.210 531 L C 2.576 179.472 176.870 0.043 0.000 1.092 531 L CA 1.034 55.910 54.840 0.060 0.000 0.759 531 L CB -0.631 41.519 42.059 0.151 0.000 0.903 531 L HN 0.474 nan 8.230 nan 0.000 0.435 532 C N -1.180 118.140 119.300 0.034 0.000 2.422 532 C HA -0.095 4.366 4.460 0.000 0.000 0.279 532 C C 2.715 177.691 174.990 -0.023 0.000 1.305 532 C CA 0.423 59.441 59.018 0.001 0.000 1.757 532 C CB -0.503 27.217 27.740 -0.033 0.000 1.962 532 C HN 0.359 nan 8.230 nan 0.000 0.499 533 V N 0.993 120.890 119.914 -0.028 0.000 2.331 533 V HA -0.032 4.088 4.120 0.000 0.000 0.242 533 V C 2.694 178.811 176.094 0.039 0.000 1.034 533 V CA 1.876 64.184 62.300 0.014 0.000 1.027 533 V CB -1.413 30.449 31.823 0.065 0.000 0.667 533 V HN 0.506 nan 8.190 nan 0.000 0.457 534 A N 1.180 124.021 122.820 0.035 0.000 1.851 534 A HA -0.299 4.022 4.320 0.000 0.000 0.216 534 A C 2.236 179.850 177.584 0.051 0.000 1.195 534 A CA 2.700 54.766 52.037 0.048 0.000 0.622 534 A CB -0.582 18.438 19.000 0.033 0.000 0.831 534 A HN 0.539 nan 8.150 nan 0.000 0.444 535 K N -0.061 120.362 120.400 0.038 0.000 2.097 535 K HA 0.016 4.336 4.320 0.000 0.000 0.205 535 K C 1.868 178.496 176.600 0.048 0.000 1.050 535 K CA 1.904 58.214 56.287 0.039 0.000 0.938 535 K CB -1.047 31.464 32.500 0.019 0.000 0.718 535 K HN 0.268 nan 8.250 nan 0.000 0.442 536 G N 0.025 108.844 108.800 0.032 0.000 2.442 536 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 536 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 536 G C 1.631 176.552 174.900 0.036 0.000 1.141 536 G CA 0.979 46.100 45.100 0.035 0.000 0.763 536 G HN 0.483 nan 8.290 nan 0.000 0.554 537 A N 0.247 123.072 122.820 0.008 0.000 1.898 537 A HA 0.226 4.546 4.320 0.000 0.000 0.214 537 A C 2.299 179.937 177.584 0.090 0.000 1.183 537 A CA 1.435 53.454 52.037 -0.031 0.000 0.622 537 A CB -0.386 18.626 19.000 0.020 0.000 0.824 537 A HN 0.448 nan 8.150 nan 0.000 0.444 538 L N 0.471 121.740 121.223 0.078 0.000 2.012 538 L HA -0.204 4.136 4.340 0.000 0.000 0.210 538 L C 1.616 178.491 176.870 0.008 0.000 1.073 538 L CA 2.781 57.656 54.840 0.057 0.000 0.748 538 L CB -0.817 41.278 42.059 0.059 0.000 0.891 538 L HN 0.346 nan 8.230 nan 0.000 0.431 539 D N -0.190 120.237 120.400 0.044 0.000 2.084 539 D HA -0.176 4.465 4.640 0.000 0.000 0.194 539 D C 1.249 177.461 176.300 -0.146 0.000 0.990 539 D CA 1.155 55.195 54.000 0.066 0.000 0.826 539 D CB -0.267 40.694 40.800 0.267 0.000 0.971 539 D HN 0.226 nan 8.370 nan 0.000 0.453 540 R N 1.401 121.769 120.500 -0.221 0.000 2.808 540 R HA 0.004 4.344 4.340 0.000 0.000 0.248 540 R C -0.336 175.494 176.300 -0.783 0.000 1.539 540 R CA 0.109 55.755 56.100 -0.758 0.000 1.071 540 R CB -0.630 29.524 30.300 -0.244 0.000 1.172 540 R HN 0.057 nan 8.270 nan 0.000 0.579 541 T N 1.455 115.337 114.554 -1.120 0.000 4.219 541 T HA 0.196 4.546 4.350 0.000 0.000 0.263 541 T C -0.471 173.749 174.700 -0.799 0.000 1.217 541 T CA -0.493 61.006 62.100 -1.002 0.000 1.145 541 T CB -0.249 67.975 68.868 -1.074 0.000 1.298 541 T HN 0.721 nan 8.240 nan 0.000 0.999 542 E N -0.347 119.526 120.200 -0.546 0.000 2.421 542 E HA 0.471 4.821 4.350 0.000 0.000 0.278 542 E C -1.562 174.883 176.600 -0.258 0.000 1.141 542 E CA -1.108 55.159 56.400 -0.221 0.000 0.880 542 E CB 0.097 29.685 29.700 -0.187 0.000 1.381 542 E HN 0.045 nan 8.360 nan 0.000 0.436 543 S N 0.251 115.884 115.700 -0.111 0.000 2.532 543 S HA 0.564 5.034 4.470 0.000 0.000 0.318 543 S C -0.882 173.694 174.600 -0.040 0.000 1.083 543 S CA -0.741 57.397 58.200 -0.103 0.000 1.131 543 S CB 0.314 63.508 63.200 -0.010 0.000 0.973 543 S HN 0.484 nan 8.310 nan 0.000 0.468 544 R N 2.183 122.639 120.500 -0.074 0.000 2.561 544 R HA 0.605 4.945 4.340 0.000 0.000 0.297 544 R C 0.928 177.253 176.300 0.041 0.000 0.969 544 R CA 0.206 56.257 56.100 -0.083 0.000 0.879 544 R CB 0.794 30.894 30.300 -0.334 0.000 1.178 544 R HN 0.752 nan 8.270 nan 0.000 0.445 545 G N 2.611 111.481 108.800 0.117 0.000 2.672 545 G HA2 -0.470 3.490 3.960 0.000 0.000 0.324 545 G HA3 -0.470 3.490 3.960 0.000 0.000 0.324 545 G C 0.744 175.771 174.900 0.212 0.000 1.286 545 G CA 0.633 45.857 45.100 0.207 0.000 1.004 545 G HN 0.903 nan 8.290 nan 0.000 0.548 546 A N -0.348 122.639 122.820 0.279 0.000 2.239 546 A HA 0.200 4.520 4.320 0.000 0.000 0.209 546 A C 1.181 178.923 177.584 0.263 0.000 1.171 546 A CA 1.597 53.769 52.037 0.225 0.000 0.768 546 A CB -0.425 18.725 19.000 0.250 0.000 0.790 546 A HN 0.854 nan 8.150 nan 0.000 0.478 547 H N 1.328 120.515 119.070 0.195 0.000 2.787 547 H HA 0.206 4.762 4.556 0.000 0.000 0.275 547 H C -0.960 174.406 175.328 0.064 0.000 1.183 547 H CA -0.703 55.431 56.048 0.144 0.000 1.290 547 H CB -0.036 29.836 29.762 0.182 0.000 1.438 547 H HN 0.228 nan 8.280 nan 0.000 0.487 548 N N 4.727 123.435 118.700 0.014 0.000 2.457 548 N HA 0.149 4.889 4.740 0.000 0.000 0.250 548 N C -0.497 175.009 175.510 -0.007 0.000 0.982 548 N CA -0.446 52.610 53.050 0.011 0.000 0.941 548 N CB 1.185 39.713 38.487 0.068 0.000 1.120 548 N HN 0.526 nan 8.380 nan 0.000 0.505 549 R N 2.121 122.560 120.500 -0.100 0.000 2.247 549 R HA 0.142 4.482 4.340 0.000 0.000 0.329 549 R C 0.804 177.121 176.300 0.028 0.000 1.014 549 R CA -0.284 55.773 56.100 -0.073 0.000 0.907 549 R CB 0.631 30.829 30.300 -0.170 0.000 1.146 549 R HN 0.607 nan 8.270 nan 0.000 0.499 550 E N 0.973 121.190 120.200 0.028 0.000 2.284 550 E HA -0.214 4.137 4.350 0.000 0.000 0.200 550 E C 0.481 177.058 176.600 -0.039 0.000 1.008 550 E CA 1.526 57.897 56.400 -0.050 0.000 0.829 550 E CB 0.356 29.979 29.700 -0.129 0.000 0.744 550 E HN 0.561 nan 8.360 nan 0.000 0.491 551 D N -1.306 119.111 120.400 0.028 0.000 2.379 551 D HA -0.079 4.562 4.640 0.000 0.000 0.208 551 D C 0.153 176.367 176.300 -0.143 0.000 1.065 551 D CA 0.189 54.181 54.000 -0.014 0.000 0.848 551 D CB 0.092 40.932 40.800 0.066 0.000 0.949 551 D HN 0.209 nan 8.370 nan 0.000 0.509 552 Y N 0.536 120.796 120.300 -0.066 0.000 2.614 552 Y HA 0.253 4.804 4.550 0.000 0.000 0.296 552 Y C -1.805 174.059 175.900 -0.059 0.000 0.942 552 Y CA -2.005 56.060 58.100 -0.059 0.000 1.111 552 Y CB 1.145 39.552 38.460 -0.089 0.000 1.182 552 Y HN -0.115 nan 8.280 nan 0.000 0.624 553 P HA -0.202 nan 4.420 nan 0.000 0.229 553 P C -0.352 176.984 177.300 0.060 0.000 1.147 553 P CA 1.230 64.355 63.100 0.041 0.000 0.766 553 P CB 0.219 31.929 31.700 0.016 0.000 0.775 554 K N 0.621 121.063 120.400 0.070 0.000 2.235 554 K HA 0.274 4.595 4.320 0.000 0.000 0.266 554 K C 0.462 177.132 176.600 0.115 0.000 0.980 554 K CA -0.867 55.475 56.287 0.093 0.000 0.849 554 K CB 1.543 34.087 32.500 0.073 0.000 1.098 554 K HN -0.171 nan 8.250 nan 0.000 0.445 555 R N 3.053 123.637 120.500 0.140 0.000 3.097 555 R HA -0.087 4.254 4.340 0.000 0.000 0.212 555 R C -0.385 176.018 176.300 0.171 0.000 1.651 555 R CA 0.007 56.188 56.100 0.134 0.000 1.134 555 R CB -0.528 29.863 30.300 0.152 0.000 1.241 555 R HN 0.534 nan 8.270 nan 0.000 0.640 556 D N 1.981 122.490 120.400 0.182 0.000 2.479 556 D HA -0.098 4.542 4.640 0.000 0.000 0.257 556 D C -0.041 176.380 176.300 0.203 0.000 1.230 556 D CA 0.484 54.621 54.000 0.228 0.000 0.912 556 D CB 0.737 41.767 40.800 0.384 0.000 1.130 556 D HN 0.437 nan 8.370 nan 0.000 0.515 557 D N 2.989 123.478 120.400 0.149 0.000 2.301 557 D HA 0.065 4.706 4.640 0.000 0.000 0.206 557 D C 1.910 178.245 176.300 0.058 0.000 0.979 557 D CA 0.185 54.245 54.000 0.099 0.000 0.874 557 D CB 0.234 41.081 40.800 0.079 0.000 0.968 557 D HN 0.505 nan 8.370 nan 0.000 0.510 558 I N 0.524 121.123 120.570 0.048 0.000 2.676 558 I HA -0.106 4.064 4.170 0.000 0.000 0.259 558 I C 1.596 177.675 176.117 -0.063 0.000 1.194 558 I CA 0.764 62.063 61.300 -0.001 0.000 1.473 558 I CB 0.055 38.057 38.000 0.003 0.000 1.096 558 I HN 0.013 nan 8.210 nan 0.000 0.443 559 N N -0.837 117.807 118.700 -0.093 0.000 2.557 559 N HA 0.023 4.763 4.740 0.000 0.000 0.217 559 N C 0.065 175.250 175.510 -0.543 0.000 1.062 559 N CA 0.398 53.234 53.050 -0.358 0.000 0.863 559 N CB 0.298 38.526 38.487 -0.433 0.000 1.390 559 N HN 0.216 nan 8.380 nan 0.000 0.445 560 W N 1.914 123.211 121.300 -0.007 0.000 1.844 560 W HA 0.454 5.114 4.660 0.000 0.000 0.310 560 W C -0.097 176.436 176.519 0.022 0.000 0.760 560 W CA -0.386 56.958 57.345 -0.000 0.000 2.103 560 W CB 0.016 29.464 29.460 -0.019 0.000 2.217 560 W HN -0.079 nan 8.180 nan 0.000 0.408 561 L N 3.415 124.734 121.223 0.160 0.000 2.935 561 L HA 0.338 4.678 4.340 0.000 0.000 0.243 561 L C 0.097 177.072 176.870 0.175 0.000 1.313 561 L CA -0.039 54.895 54.840 0.157 0.000 0.969 561 L CB -0.857 41.260 42.059 0.098 0.000 1.320 561 L HN 0.285 nan 8.230 nan 0.000 0.511 562 N N -0.765 118.090 118.700 0.257 0.000 3.167 562 N HA 0.571 5.311 4.740 0.000 0.000 0.323 562 N C -1.000 174.743 175.510 0.387 0.000 1.478 562 N CA -1.217 52.005 53.050 0.287 0.000 0.753 562 N CB 1.299 39.959 38.487 0.288 0.000 1.721 562 N HN 0.072 nan 8.380 nan 0.000 0.618 563 R N 0.199 120.909 120.500 0.351 0.000 2.502 563 R HA 0.240 4.581 4.340 0.000 0.000 0.300 563 R C -1.194 175.230 176.300 0.207 0.000 0.984 563 R CA -0.420 55.867 56.100 0.311 0.000 0.882 563 R CB 1.503 31.924 30.300 0.201 0.000 1.180 563 R HN 0.628 nan 8.270 nan 0.000 0.444 564 T N 6.329 120.997 114.554 0.191 0.000 3.058 564 T HA 0.084 4.434 4.350 0.000 0.000 0.249 564 T C 0.514 175.115 174.700 -0.165 0.000 0.949 564 T CA 0.212 62.242 62.100 -0.116 0.000 1.204 564 T CB -0.440 68.443 68.868 0.025 0.000 0.963 564 T HN 0.354 nan 8.240 nan 0.000 0.634 565 L N 3.185 124.284 121.223 -0.207 0.000 2.462 565 L HA 0.352 4.692 4.340 0.000 0.000 0.283 565 L C 0.947 177.734 176.870 -0.138 0.000 1.166 565 L CA -0.681 54.088 54.840 -0.119 0.000 0.964 565 L CB -0.287 41.733 42.059 -0.066 0.000 1.294 565 L HN 0.516 nan 8.230 nan 0.000 0.449 566 A N 3.200 125.959 122.820 -0.101 0.000 2.366 566 A HA 0.616 4.936 4.320 0.000 0.000 0.272 566 A C 0.328 177.900 177.584 -0.019 0.000 1.135 566 A CA -0.281 51.714 52.037 -0.071 0.000 0.804 566 A CB 0.549 19.519 19.000 -0.051 0.000 1.064 566 A HN 0.679 nan 8.150 nan 0.000 0.499 567 S N 1.387 117.085 115.700 -0.004 0.000 2.704 567 S HA 0.766 5.236 4.470 0.000 0.000 0.296 567 S C -0.925 173.748 174.600 0.121 0.000 1.138 567 S CA -0.575 57.655 58.200 0.050 0.000 0.875 567 S CB 1.478 64.687 63.200 0.016 0.000 1.151 567 S HN 0.993 nan 8.310 nan 0.000 0.500 568 W N 2.884 124.155 121.300 -0.048 0.000 1.851 568 W HA 0.333 4.993 4.660 0.000 0.000 0.303 568 W C -2.663 173.839 176.519 -0.028 0.000 0.969 568 W CA -1.966 55.355 57.345 -0.039 0.000 1.537 568 W CB 1.201 30.629 29.460 -0.053 0.000 1.682 568 W HN 0.641 nan 8.180 nan 0.000 0.367 569 P HA -0.182 nan 4.420 nan 0.000 0.215 569 P C 0.446 177.819 177.300 0.121 0.000 1.157 569 P CA 1.525 64.678 63.100 0.089 0.000 0.874 569 P CB 0.367 32.079 31.700 0.019 0.000 0.790 570 N N -0.541 118.238 118.700 0.131 0.000 2.456 570 N HA 0.113 4.853 4.740 0.000 0.000 0.296 570 N C -1.688 173.995 175.510 0.289 0.000 1.102 570 N CA -2.135 51.001 53.050 0.144 0.000 0.924 570 N CB 2.345 40.873 38.487 0.069 0.000 1.186 570 N HN -0.158 nan 8.380 nan 0.000 0.492 571 P HA -0.053 nan 4.420 nan 0.000 0.217 571 P C 0.510 177.967 177.300 0.261 0.000 1.151 571 P CA 1.257 64.475 63.100 0.196 0.000 0.828 571 P CB 0.716 32.462 31.700 0.076 0.000 0.788 572 E N 0.568 120.886 120.200 0.196 0.000 2.008 572 E HA -0.109 4.241 4.350 0.000 0.000 0.191 572 E C 1.018 177.771 176.600 0.255 0.000 0.986 572 E CA 0.325 56.827 56.400 0.170 0.000 0.807 572 E CB -0.881 28.867 29.700 0.080 0.000 0.766 572 E HN 0.410 nan 8.360 nan 0.000 0.450 573 Q N 0.693 120.595 119.800 0.170 0.000 2.804 573 Q HA -0.158 4.182 4.340 0.000 0.000 0.397 573 Q C 0.119 176.235 176.000 0.194 0.000 1.225 573 Q CA 1.316 57.148 55.803 0.048 0.000 1.129 573 Q CB 0.160 28.779 28.738 -0.197 0.000 1.182 573 Q HN 0.245 nan 8.270 nan 0.000 0.478 574 T N 0.833 115.442 114.554 0.092 0.000 3.040 574 T HA 0.346 4.696 4.350 0.000 0.000 0.250 574 T C 0.505 175.198 174.700 -0.012 0.000 1.058 574 T CA -0.218 62.053 62.100 0.285 0.000 0.988 574 T CB 0.295 69.299 68.868 0.227 0.000 0.993 574 T HN 0.454 nan 8.240 nan 0.000 0.519 575 L N 2.539 123.513 121.223 -0.415 0.000 2.410 575 L HA 0.505 4.845 4.340 0.000 0.000 0.270 575 L C -2.531 173.850 176.870 -0.814 0.000 0.983 575 L CA -2.747 51.806 54.840 -0.479 0.000 0.822 575 L CB 2.598 44.534 42.059 -0.205 0.000 1.285 575 L HN -0.114 nan 8.230 nan 0.000 0.409 576 P HA -0.009 nan 4.420 nan 0.000 0.267 576 P C -0.553 176.561 177.300 -0.309 0.000 1.201 576 P CA -0.044 62.767 63.100 -0.482 0.000 0.775 576 P CB 0.550 32.187 31.700 -0.106 0.000 0.854 577 T N 3.358 117.773 114.554 -0.230 0.000 3.016 577 T HA 0.334 4.684 4.350 0.000 0.000 0.335 577 T C 0.367 175.010 174.700 -0.095 0.000 1.176 577 T CA -0.396 61.618 62.100 -0.144 0.000 0.987 577 T CB -0.478 68.316 68.868 -0.125 0.000 1.073 577 T HN 0.202 nan 8.240 nan 0.000 0.547 578 L N 3.848 125.022 121.223 -0.082 0.000 2.361 578 L HA 0.374 4.715 4.340 0.000 0.000 0.278 578 L C 0.700 177.491 176.870 -0.131 0.000 1.113 578 L CA -0.086 54.670 54.840 -0.141 0.000 0.849 578 L CB 0.325 42.320 42.059 -0.106 0.000 1.155 578 L HN 0.520 nan 8.230 nan 0.000 0.452 579 E N 2.641 122.703 120.200 -0.229 0.000 2.277 579 E HA 0.508 4.858 4.350 0.000 0.000 0.266 579 E C -1.605 174.821 176.600 -0.289 0.000 0.901 579 E CA -0.846 55.502 56.400 -0.087 0.000 0.782 579 E CB 2.310 31.996 29.700 -0.022 0.000 1.228 579 E HN 0.270 nan 8.360 nan 0.000 0.424 580 Y N 0.455 120.793 120.300 0.062 0.000 2.446 580 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 580 Y C 0.003 175.938 175.900 0.059 0.000 1.055 580 Y CA -0.853 57.297 58.100 0.084 0.000 1.101 580 Y CB 1.719 40.231 38.460 0.087 0.000 1.221 580 Y HN 0.453 nan 8.280 nan 0.000 0.460 581 E N 1.801 122.117 120.200 0.192 0.000 2.165 581 E HA 0.720 5.070 4.350 0.000 0.000 0.266 581 E C -1.260 175.426 176.600 0.143 0.000 0.889 581 E CA -0.870 55.609 56.400 0.132 0.000 0.756 581 E CB 1.112 30.871 29.700 0.098 0.000 1.131 581 E HN 0.793 nan 8.360 nan 0.000 0.411 582 A N 4.130 127.012 122.820 0.102 0.000 2.322 582 A HA 0.452 4.772 4.320 0.000 0.000 0.269 582 A C -0.802 176.834 177.584 0.087 0.000 1.094 582 A CA -0.468 51.620 52.037 0.086 0.000 0.807 582 A CB 0.410 19.437 19.000 0.045 0.000 1.047 582 A HN 0.573 nan 8.150 nan 0.000 0.487 583 L N 1.410 122.688 121.223 0.092 0.000 2.309 583 L HA 0.351 4.691 4.340 0.000 0.000 0.282 583 L C -0.040 176.873 176.870 0.070 0.000 1.036 583 L CA -0.121 54.776 54.840 0.094 0.000 0.806 583 L CB 1.505 43.640 42.059 0.126 0.000 1.220 583 L HN 0.653 nan 8.230 nan 0.000 0.429 584 D N 1.685 122.124 120.400 0.065 0.000 2.380 584 D HA 0.158 4.799 4.640 0.000 0.000 0.230 584 D C 0.913 177.247 176.300 0.055 0.000 1.154 584 D CA -0.166 53.864 54.000 0.050 0.000 0.859 584 D CB 1.456 42.280 40.800 0.040 0.000 1.045 584 D HN 0.270 nan 8.370 nan 0.000 0.495 585 V N 3.873 123.812 119.914 0.042 0.000 2.594 585 V HA -0.224 3.896 4.120 0.000 0.000 0.253 585 V C 1.103 177.219 176.094 0.038 0.000 1.069 585 V CA 1.336 63.657 62.300 0.035 0.000 1.082 585 V CB -0.651 31.176 31.823 0.007 0.000 0.680 585 V HN 0.518 nan 8.190 nan 0.000 0.469 586 N N 0.134 118.854 118.700 0.033 0.000 2.389 586 N HA 0.103 4.843 4.740 0.000 0.000 0.237 586 N C 0.838 176.371 175.510 0.039 0.000 1.148 586 N CA 0.123 53.192 53.050 0.031 0.000 0.854 586 N CB 0.162 38.661 38.487 0.020 0.000 1.115 586 N HN 0.549 nan 8.380 nan 0.000 0.492 587 E N -0.557 119.677 120.200 0.055 0.000 2.679 587 E HA 0.160 4.510 4.350 0.000 0.000 0.221 587 E C -0.276 176.383 176.600 0.098 0.000 0.928 587 E CA -0.003 56.434 56.400 0.062 0.000 1.296 587 E CB 0.600 30.331 29.700 0.052 0.000 1.235 587 E HN 0.332 nan 8.360 nan 0.000 0.622 588 M N 1.617 121.287 119.600 0.115 0.000 2.200 588 M HA 0.113 4.593 4.480 0.000 0.000 0.355 588 M C 1.028 177.441 176.300 0.189 0.000 1.283 588 M CA 0.447 55.850 55.300 0.172 0.000 1.124 588 M CB 0.921 33.624 32.600 0.173 0.000 1.625 588 M HN 0.005 nan 8.290 nan 0.000 0.463 589 E N 3.325 123.693 120.200 0.279 0.000 2.511 589 E HA 0.096 4.446 4.350 0.000 0.000 0.196 589 E C -0.446 176.318 176.600 0.273 0.000 1.066 589 E CA 0.518 57.097 56.400 0.298 0.000 0.871 589 E CB 0.395 30.371 29.700 0.460 0.000 0.863 589 E HN 0.634 nan 8.360 nan 0.000 0.520 590 I N 1.142 121.863 120.570 0.253 0.000 2.599 590 I HA 0.291 4.461 4.170 0.000 0.000 0.285 590 I C -0.749 175.534 176.117 0.278 0.000 1.168 590 I CA -0.826 60.621 61.300 0.246 0.000 1.060 590 I CB 1.811 39.945 38.000 0.224 0.000 1.249 590 I HN -0.051 nan 8.210 nan 0.000 0.442 591 A N 6.980 129.843 122.820 0.071 0.000 2.354 591 A HA 0.654 4.974 4.320 0.000 0.000 0.269 591 A C -2.409 174.811 177.584 -0.607 0.000 1.109 591 A CA -1.368 50.575 52.037 -0.155 0.000 0.800 591 A CB -0.229 18.705 19.000 -0.109 0.000 1.045 591 A HN 0.441 nan 8.150 nan 0.000 0.489 592 P HA 0.093 nan 4.420 nan 0.000 0.249 592 P C 0.561 177.159 177.300 -1.169 0.000 1.140 592 P CA 1.565 63.716 63.100 -1.581 0.000 0.803 592 P CB 0.188 31.432 31.700 -0.761 0.000 0.745 593 G N 2.472 110.327 108.800 -1.576 0.000 2.896 593 G HA2 0.315 4.275 3.960 0.000 0.000 0.247 593 G HA3 0.315 4.275 3.960 0.000 0.000 0.247 593 G C -1.711 172.863 174.900 -0.544 0.000 1.187 593 G CA -0.366 44.281 45.100 -0.756 0.000 0.837 593 G HN 0.275 nan 8.290 nan 0.000 0.559 594 Y N 2.055 122.285 120.300 -0.117 0.000 2.319 594 Y HA 0.388 4.939 4.550 0.000 0.000 0.328 594 Y C 2.091 178.052 175.900 0.103 0.000 1.133 594 Y CA -0.547 57.577 58.100 0.039 0.000 1.265 594 Y CB 1.061 39.590 38.460 0.114 0.000 1.218 594 Y HN 0.491 nan 8.280 nan 0.000 0.508 595 R N 3.329 123.523 120.500 -0.510 0.000 2.319 595 R HA 0.239 4.579 4.340 0.000 0.000 0.204 595 R C 1.057 176.778 176.300 -0.965 0.000 0.954 595 R CA 0.654 56.361 56.100 -0.655 0.000 1.066 595 R CB -0.399 29.474 30.300 -0.711 0.000 0.991 595 R HN 1.029 nan 8.270 nan 0.000 0.486 596 G N 0.312 108.485 108.800 -1.046 0.000 2.199 596 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 596 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 596 G C -0.064 174.646 174.900 -0.316 0.000 0.982 596 G CA 0.586 45.399 45.100 -0.478 0.000 0.632 596 G HN 0.633 nan 8.290 nan 0.000 0.529 597 Y N -3.993 115.964 120.300 -0.571 0.000 2.963 597 Y HA 0.595 5.145 4.550 0.000 0.000 0.322 597 Y C 0.955 176.785 175.900 -0.118 0.000 1.553 597 Y CA -0.225 57.776 58.100 -0.165 0.000 1.098 597 Y CB 0.072 38.485 38.460 -0.078 0.000 2.098 597 Y HN 1.910 nan 8.280 nan 0.000 0.413 598 G N 0.484 109.554 108.800 0.450 0.000 2.877 598 G HA2 0.323 4.283 3.960 0.000 0.000 0.279 598 G HA3 0.323 4.283 3.960 0.000 0.000 0.279 598 G C -0.154 174.903 174.900 0.262 0.000 1.431 598 G CA 0.150 45.438 45.100 0.312 0.000 0.883 598 G HN 1.898 nan 8.290 nan 0.000 0.547 599 A N 0.345 123.290 122.820 0.209 0.000 2.524 599 A HA 0.494 4.815 4.320 0.000 0.000 0.250 599 A C 0.948 178.688 177.584 0.261 0.000 1.078 599 A CA 0.931 53.068 52.037 0.167 0.000 0.761 599 A CB 0.086 19.166 19.000 0.134 0.000 1.012 599 A HN 0.720 nan 8.150 nan 0.000 0.500 600 K N 1.586 122.087 120.400 0.167 0.000 2.295 600 K HA 0.330 4.650 4.320 0.000 0.000 0.270 600 K C 1.026 177.639 176.600 0.021 0.000 1.011 600 K CA 0.773 57.073 56.287 0.021 0.000 0.953 600 K CB 0.500 32.862 32.500 -0.230 0.000 0.956 600 K HN 1.350 nan 8.250 nan 0.000 0.477 601 G N 2.418 111.230 108.800 0.021 0.000 2.372 601 G HA2 -0.275 3.686 3.960 0.000 0.000 0.290 601 G HA3 -0.275 3.686 3.960 0.000 0.000 0.290 601 G C -0.023 174.871 174.900 -0.009 0.000 0.965 601 G CA 0.406 45.486 45.100 -0.033 0.000 1.263 601 G HN 0.735 nan 8.290 nan 0.000 0.498 602 N N -0.443 118.339 118.700 0.137 0.000 2.433 602 N HA 0.335 5.075 4.740 0.000 0.000 0.270 602 N C -0.477 175.149 175.510 0.193 0.000 1.354 602 N CA -0.522 52.601 53.050 0.121 0.000 0.889 602 N CB 0.435 39.011 38.487 0.148 0.000 1.285 602 N HN 0.692 nan 8.380 nan 0.000 0.503 603 Y N -0.939 119.389 120.300 0.046 0.000 2.363 603 Y HA 0.553 5.104 4.550 0.000 0.000 0.325 603 Y C -0.390 175.523 175.900 0.021 0.000 0.984 603 Y CA -1.324 56.800 58.100 0.040 0.000 1.248 603 Y CB 0.206 38.692 38.460 0.043 0.000 1.116 603 Y HN -0.156 nan 8.280 nan 0.000 0.470 604 I N 4.301 124.925 120.570 0.090 0.000 2.907 604 I HA -0.091 4.079 4.170 0.000 0.000 0.285 604 I C 0.688 176.849 176.117 0.074 0.000 1.189 604 I CA 0.817 62.133 61.300 0.028 0.000 1.376 604 I CB 0.166 38.204 38.000 0.063 0.000 1.420 604 I HN 0.760 nan 8.210 nan 0.000 0.544 605 E N 6.682 126.876 120.200 -0.010 0.000 2.390 605 E HA 0.047 4.397 4.350 0.000 0.000 0.261 605 E C -0.153 176.473 176.600 0.043 0.000 1.076 605 E CA -0.447 55.994 56.400 0.068 0.000 0.905 605 E CB 0.770 30.462 29.700 -0.013 0.000 0.984 605 E HN 0.513 nan 8.360 nan 0.000 0.427 606 N N 3.617 122.346 118.700 0.049 0.000 2.443 606 N HA 0.181 4.921 4.740 0.000 0.000 0.295 606 N C -1.925 173.585 175.510 0.000 0.000 1.076 606 N CA -1.886 51.173 53.050 0.015 0.000 0.919 606 N CB 1.546 40.037 38.487 0.007 0.000 1.176 606 N HN 0.297 nan 8.380 nan 0.000 0.487 607 P HA -0.112 nan 4.420 nan 0.000 0.215 607 P C 1.478 178.770 177.300 -0.012 0.000 1.157 607 P CA 1.061 64.155 63.100 -0.010 0.000 0.863 607 P CB 0.423 32.117 31.700 -0.011 0.000 0.787 608 L N -0.064 121.152 121.223 -0.013 0.000 2.265 608 L HA -0.106 4.234 4.340 0.000 0.000 0.215 608 L C 2.692 179.549 176.870 -0.021 0.000 1.117 608 L CA 1.463 56.295 54.840 -0.013 0.000 0.782 608 L CB -1.535 40.518 42.059 -0.010 0.000 0.914 608 L HN -0.068 nan 8.230 nan 0.000 0.441 609 S N -0.468 115.212 115.700 -0.033 0.000 2.359 609 S HA -0.206 4.264 4.470 0.000 0.000 0.222 609 S C 2.062 176.631 174.600 -0.051 0.000 1.038 609 S CA 1.766 59.928 58.200 -0.063 0.000 1.051 609 S CB -0.580 62.575 63.200 -0.075 0.000 0.944 609 S HN 0.262 nan 8.310 nan 0.000 0.433 610 V N 2.150 122.047 119.914 -0.030 0.000 2.237 610 V HA -0.230 3.891 4.120 0.000 0.000 0.245 610 V C 2.298 178.384 176.094 -0.013 0.000 1.046 610 V CA 1.784 64.072 62.300 -0.019 0.000 1.007 610 V CB -0.821 30.995 31.823 -0.011 0.000 0.638 610 V HN 0.390 nan 8.190 nan 0.000 0.445 611 K N -0.015 120.379 120.400 -0.011 0.000 2.077 611 K HA -0.319 4.001 4.320 0.000 0.000 0.213 611 K C 2.393 178.991 176.600 -0.003 0.000 1.051 611 K CA 2.293 58.577 56.287 -0.006 0.000 0.929 611 K CB -0.340 32.157 32.500 -0.005 0.000 0.715 611 K HN 0.253 nan 8.250 nan 0.000 0.451 612 R N 1.541 122.038 120.500 -0.005 0.000 2.081 612 R HA -0.190 4.150 4.340 0.000 0.000 0.235 612 R C 2.233 178.536 176.300 0.005 0.000 1.131 612 R CA 1.854 57.955 56.100 0.002 0.000 0.960 612 R CB -0.597 29.703 30.300 -0.001 0.000 0.856 612 R HN 0.126 nan 8.270 nan 0.000 0.436 613 Q N 0.832 120.629 119.800 -0.005 0.000 2.030 613 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 613 Q C 1.682 177.688 176.000 0.011 0.000 0.986 613 Q CA 2.508 58.312 55.803 0.002 0.000 0.843 613 Q CB -0.236 28.496 28.738 -0.010 0.000 0.904 613 Q HN 0.606 nan 8.270 nan 0.000 0.420 614 E N 0.340 120.544 120.200 0.006 0.000 2.048 614 E HA -0.262 4.089 4.350 0.000 0.000 0.202 614 E C 1.694 178.301 176.600 0.012 0.000 1.021 614 E CA 1.568 57.973 56.400 0.008 0.000 0.825 614 E CB -0.426 29.276 29.700 0.005 0.000 0.756 614 E HN 0.755 nan 8.360 nan 0.000 0.454 615 E N 0.810 121.016 120.200 0.011 0.000 2.515 615 E HA -0.124 4.226 4.350 0.000 0.000 0.201 615 E C 1.770 178.381 176.600 0.019 0.000 1.071 615 E CA 0.472 56.880 56.400 0.013 0.000 0.880 615 E CB -0.164 29.543 29.700 0.011 0.000 0.828 615 E HN 0.363 nan 8.360 nan 0.000 0.540 616 I N 1.388 121.972 120.570 0.024 0.000 2.429 616 I HA -0.140 4.030 4.170 0.000 0.000 0.247 616 I C 1.487 177.623 176.117 0.031 0.000 1.099 616 I CA 0.669 61.989 61.300 0.034 0.000 1.422 616 I CB -0.044 37.982 38.000 0.045 0.000 1.112 616 I HN -0.002 nan 8.210 nan 0.000 0.430 617 D N 1.108 121.525 120.400 0.028 0.000 2.219 617 D HA -0.168 4.472 4.640 0.000 0.000 0.205 617 D C 1.906 178.218 176.300 0.019 0.000 0.970 617 D CA 0.916 54.931 54.000 0.025 0.000 0.851 617 D CB -0.094 40.720 40.800 0.023 0.000 0.943 617 D HN 0.275 nan 8.370 nan 0.000 0.488 618 K N 0.842 121.252 120.400 0.017 0.000 1.963 618 K HA -0.097 4.223 4.320 0.000 0.000 0.216 618 K C 2.244 178.852 176.600 0.013 0.000 1.045 618 K CA 0.815 57.110 56.287 0.013 0.000 0.954 618 K CB -0.230 32.277 32.500 0.011 0.000 0.732 618 K HN -0.009 nan 8.250 nan 0.000 0.442 619 I N 1.475 122.053 120.570 0.014 0.000 2.145 619 I HA -0.385 3.785 4.170 0.000 0.000 0.244 619 I C 2.800 178.925 176.117 0.014 0.000 1.075 619 I CA 1.260 62.568 61.300 0.014 0.000 1.332 619 I CB -0.517 37.492 38.000 0.016 0.000 1.033 619 I HN 0.412 nan 8.210 nan 0.000 0.410 620 Q N 0.749 120.560 119.800 0.019 0.000 1.900 620 Q HA -0.238 4.102 4.340 0.000 0.000 0.219 620 Q C 2.458 178.467 176.000 0.015 0.000 1.012 620 Q CA 2.487 58.302 55.803 0.021 0.000 0.876 620 Q CB -0.643 28.111 28.738 0.027 0.000 0.952 620 Q HN 0.456 nan 8.270 nan 0.000 0.419 621 S N 1.066 116.775 115.700 0.015 0.000 2.392 621 S HA -0.198 4.272 4.470 0.000 0.000 0.232 621 S C 1.812 176.417 174.600 0.009 0.000 1.041 621 S CA 1.555 59.762 58.200 0.012 0.000 1.026 621 S CB -0.242 62.965 63.200 0.012 0.000 0.845 621 S HN 0.353 nan 8.310 nan 0.000 0.465 622 E N 0.750 120.955 120.200 0.009 0.000 2.051 622 E HA -0.057 4.294 4.350 0.000 0.000 0.192 622 E C 1.734 178.338 176.600 0.005 0.000 0.991 622 E CA 0.926 57.330 56.400 0.007 0.000 0.799 622 E CB -0.241 29.463 29.700 0.006 0.000 0.748 622 E HN 0.450 nan 8.360 nan 0.000 0.449 623 L N 0.691 121.918 121.223 0.005 0.000 2.599 623 L HA -0.031 4.309 4.340 0.000 0.000 0.230 623 L C 1.841 178.712 176.870 0.002 0.000 1.141 623 L CA 0.446 55.288 54.840 0.004 0.000 0.877 623 L CB -0.075 41.986 42.059 0.003 0.000 1.009 623 L HN 0.095 nan 8.230 nan 0.000 0.447 624 E N 0.243 120.445 120.200 0.004 0.000 2.216 624 E HA 0.014 4.364 4.350 0.000 0.000 0.192 624 E C 2.298 178.900 176.600 0.003 0.000 0.973 624 E CA 0.727 57.128 56.400 0.003 0.000 0.851 624 E CB 0.118 29.821 29.700 0.005 0.000 0.804 624 E HN 0.434 nan 8.360 nan 0.000 0.477 625 A N 1.367 124.189 122.820 0.004 0.000 1.929 625 A HA 0.038 4.358 4.320 0.000 0.000 0.216 625 A C 2.301 179.887 177.584 0.003 0.000 1.176 625 A CA 1.283 53.322 52.037 0.004 0.000 0.628 625 A CB -0.349 18.653 19.000 0.004 0.000 0.816 625 A HN 0.242 nan 8.150 nan 0.000 0.444 626 A N -1.381 121.441 122.820 0.003 0.000 2.121 626 A HA 0.355 4.675 4.320 0.000 0.000 0.218 626 A C 1.772 179.357 177.584 0.002 0.000 1.154 626 A CA 1.367 53.406 52.037 0.003 0.000 0.679 626 A CB -0.994 18.008 19.000 0.003 0.000 0.795 626 A HN 1.940 nan 8.150 nan 0.000 0.458 627 G N -0.580 108.221 108.800 0.002 0.000 2.204 627 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 627 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 627 G C -0.200 174.701 174.900 0.002 0.000 1.062 627 G CA 0.159 45.260 45.100 0.002 0.000 0.798 627 G HN 0.420 nan 8.290 nan 0.000 0.496 628 K N 1.161 121.561 120.400 0.000 0.000 2.156 628 K HA 0.391 4.711 4.320 0.000 0.000 0.271 628 K C 0.384 176.979 176.600 -0.008 0.000 0.995 628 K CA -0.547 55.740 56.287 0.001 0.000 0.890 628 K CB 1.641 34.141 32.500 0.001 0.000 1.073 628 K HN 0.508 nan 8.250 nan 0.000 0.454 629 D N 1.241 121.638 120.400 -0.005 0.000 2.360 629 D HA -0.018 4.622 4.640 0.000 0.000 0.242 629 D C 1.014 177.258 176.300 -0.093 0.000 1.184 629 D CA -0.372 53.605 54.000 -0.039 0.000 0.930 629 D CB 0.591 41.395 40.800 0.006 0.000 1.161 629 D HN 0.511 nan 8.370 nan 0.000 0.447 630 R N 0.111 120.488 120.500 -0.204 0.000 2.200 630 R HA -0.189 4.151 4.340 0.000 0.000 0.234 630 R C 1.205 177.373 176.300 -0.219 0.000 1.127 630 R CA 1.089 57.057 56.100 -0.221 0.000 0.989 630 R CB -0.733 29.416 30.300 -0.252 0.000 0.869 630 R HN 0.507 nan 8.270 nan 0.000 0.459 631 H N 0.813 119.873 119.070 -0.017 0.000 2.436 631 H HA 0.183 4.739 4.556 0.000 0.000 0.294 631 H C 2.244 177.538 175.328 -0.057 0.000 1.048 631 H CA 1.204 57.227 56.048 -0.041 0.000 1.353 631 H CB -0.085 29.655 29.762 -0.036 0.000 1.414 631 H HN 0.409 nan 8.280 nan 0.000 0.536 632 A N 1.454 124.314 122.820 0.066 0.000 1.898 632 A HA -0.064 4.256 4.320 0.000 0.000 0.216 632 A C 2.556 180.138 177.584 -0.004 0.000 1.181 632 A CA 1.022 53.072 52.037 0.022 0.000 0.620 632 A CB -0.648 18.363 19.000 0.019 0.000 0.819 632 A HN 0.261 nan 8.150 nan 0.000 0.442 633 I N -0.968 119.596 120.570 -0.010 0.000 2.286 633 I HA -0.218 3.952 4.170 0.000 0.000 0.245 633 I C 2.698 178.808 176.117 -0.012 0.000 1.104 633 I CA 1.291 62.586 61.300 -0.008 0.000 1.397 633 I CB -0.502 37.495 38.000 -0.006 0.000 1.072 633 I HN 0.343 nan 8.210 nan 0.000 0.417 634 Q N 1.608 121.395 119.800 -0.022 0.000 2.045 634 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 634 Q C 2.062 178.015 176.000 -0.078 0.000 0.991 634 Q CA 1.898 57.676 55.803 -0.041 0.000 0.851 634 Q CB -0.309 28.395 28.738 -0.057 0.000 0.911 634 Q HN 0.402 nan 8.270 nan 0.000 0.418 635 E N 0.081 120.224 120.200 -0.094 0.000 2.171 635 E HA -0.182 4.169 4.350 0.000 0.000 0.197 635 E C 1.691 178.250 176.600 -0.068 0.000 0.997 635 E CA 1.180 57.512 56.400 -0.114 0.000 0.810 635 E CB -0.235 29.414 29.700 -0.086 0.000 0.738 635 E HN 0.441 nan 8.360 nan 0.000 0.467 636 A N 0.752 123.549 122.820 -0.037 0.000 1.826 636 A HA -0.109 4.211 4.320 0.000 0.000 0.214 636 A C 2.422 180.002 177.584 -0.007 0.000 1.212 636 A CA 1.170 53.196 52.037 -0.017 0.000 0.605 636 A CB -0.961 18.035 19.000 -0.006 0.000 0.861 636 A HN 0.211 nan 8.150 nan 0.000 0.447 637 L N -1.785 119.443 121.223 0.008 0.000 2.034 637 L HA -0.125 4.215 4.340 0.000 0.000 0.217 637 L C 1.415 178.303 176.870 0.031 0.000 1.077 637 L CA 1.714 56.573 54.840 0.032 0.000 0.769 637 L CB -0.365 41.730 42.059 0.061 0.000 0.890 637 L HN 0.658 nan 8.230 nan 0.000 0.435 638 M N -0.290 119.315 119.600 0.008 0.000 2.331 638 M HA 0.325 4.805 4.480 0.000 0.000 0.249 638 M C -3.045 173.222 176.300 -0.054 0.000 1.010 638 M CA -1.320 53.983 55.300 0.006 0.000 0.939 638 M CB 2.413 35.050 32.600 0.062 0.000 2.126 638 M HN -0.323 nan 8.290 nan 0.000 0.472 639 P HA 0.406 nan 4.420 nan 0.000 0.288 639 P C -1.958 175.309 177.300 -0.054 0.000 1.267 639 P CA -0.049 62.960 63.100 -0.151 0.000 0.815 639 P CB 0.738 32.373 31.700 -0.108 0.000 0.989 640 Y N -0.993 119.289 120.300 -0.029 0.000 2.524 640 Y HA 0.794 5.344 4.550 0.000 0.000 0.344 640 Y C -0.211 175.719 175.900 0.051 0.000 1.012 640 Y CA -2.192 55.903 58.100 -0.010 0.000 1.068 640 Y CB 0.730 39.172 38.460 -0.031 0.000 1.249 640 Y HN 0.219 nan 8.280 nan 0.000 0.468 641 E N 1.895 122.341 120.200 0.409 0.000 2.204 641 E HA 0.690 5.040 4.350 0.000 0.000 0.276 641 E C -1.642 175.261 176.600 0.504 0.000 0.974 641 E CA -0.417 56.238 56.400 0.425 0.000 0.815 641 E CB 1.062 31.009 29.700 0.412 0.000 1.119 641 E HN 0.801 nan 8.360 nan 0.000 0.393 642 L N 4.086 125.560 121.223 0.419 0.000 2.359 642 L HA 0.611 4.951 4.340 0.000 0.000 0.256 642 L C -2.201 174.865 176.870 0.327 0.000 1.026 642 L CA -2.357 52.691 54.840 0.346 0.000 0.828 642 L CB 2.201 44.425 42.059 0.275 0.000 1.406 642 L HN 0.516 nan 8.230 nan 0.000 0.413 643 P HA 0.236 nan 4.420 nan 0.000 0.276 643 P C -0.009 177.361 177.300 0.117 0.000 1.244 643 P CA -0.282 62.948 63.100 0.217 0.000 0.801 643 P CB 1.012 32.762 31.700 0.082 0.000 1.006 644 A N 2.377 125.237 122.820 0.066 0.000 1.849 644 A HA -0.274 4.046 4.320 0.000 0.000 0.217 644 A C 1.767 179.292 177.584 -0.098 0.000 1.202 644 A CA 1.996 54.034 52.037 0.001 0.000 0.629 644 A CB -1.385 17.612 19.000 -0.004 0.000 0.834 644 A HN 0.594 nan 8.150 nan 0.000 0.447 645 K N -1.434 118.810 120.400 -0.259 0.000 2.144 645 K HA -0.215 4.106 4.320 0.000 0.000 0.209 645 K C 0.637 176.945 176.600 -0.486 0.000 1.047 645 K CA 1.963 57.957 56.287 -0.488 0.000 0.927 645 K CB -0.431 31.546 32.500 -0.872 0.000 0.716 645 K HN 0.760 nan 8.250 nan 0.000 0.454 646 Y N 0.335 120.639 120.300 0.007 0.000 2.756 646 Y HA 0.205 4.755 4.550 0.000 0.000 0.300 646 Y C 1.383 177.293 175.900 0.017 0.000 1.113 646 Y CA -0.689 57.410 58.100 -0.002 0.000 1.291 646 Y CB 0.398 38.848 38.460 -0.015 0.000 1.175 646 Y HN -0.092 nan 8.280 nan 0.000 0.534 647 K N 1.182 121.639 120.400 0.096 0.000 2.029 647 K HA 0.151 4.471 4.320 0.000 0.000 0.205 647 K C 1.263 177.896 176.600 0.055 0.000 1.042 647 K CA 0.598 56.938 56.287 0.088 0.000 0.949 647 K CB -0.415 32.119 32.500 0.057 0.000 0.740 647 K HN 0.288 nan 8.250 nan 0.000 0.442 648 A N 2.751 125.585 122.820 0.023 0.000 2.632 648 A HA -0.129 4.191 4.320 0.000 0.000 0.229 648 A C 0.087 177.665 177.584 -0.010 0.000 1.047 648 A CA 0.585 52.620 52.037 -0.004 0.000 0.754 648 A CB -0.064 18.931 19.000 -0.008 0.000 0.969 648 A HN 0.257 nan 8.150 nan 0.000 0.509 649 R N 1.537 122.007 120.500 -0.050 0.000 2.490 649 R HA 0.148 4.488 4.340 0.000 0.000 0.278 649 R C -0.551 175.727 176.300 -0.037 0.000 1.069 649 R CA -0.674 55.386 56.100 -0.067 0.000 1.080 649 R CB 0.430 30.627 30.300 -0.171 0.000 1.030 649 R HN 0.780 nan 8.270 nan 0.000 0.491 650 N N 3.077 121.762 118.700 -0.024 0.000 2.399 650 N HA -0.051 4.689 4.740 0.000 0.000 0.259 650 N C -0.143 175.359 175.510 -0.014 0.000 1.160 650 N CA 0.160 53.197 53.050 -0.022 0.000 0.946 650 N CB 0.743 39.211 38.487 -0.032 0.000 1.156 650 N HN 0.545 nan 8.380 nan 0.000 0.489 651 E N 3.252 123.442 120.200 -0.017 0.000 2.415 651 E HA -0.014 4.336 4.350 0.000 0.000 0.260 651 E C -0.368 176.226 176.600 -0.010 0.000 1.016 651 E CA 0.154 56.548 56.400 -0.010 0.000 0.924 651 E CB 0.633 30.326 29.700 -0.013 0.000 0.961 651 E HN 0.359 nan 8.360 nan 0.000 0.459 652 R N 2.695 123.196 120.500 0.003 0.000 2.797 652 R HA 0.327 4.668 4.340 0.000 0.000 0.251 652 R C -0.459 175.847 176.300 0.010 0.000 1.107 652 R CA -1.116 54.984 56.100 0.001 0.000 1.084 652 R CB 0.663 30.969 30.300 0.010 0.000 1.205 652 R HN 0.437 nan 8.270 nan 0.000 0.515 653 L N 1.519 122.751 121.223 0.014 0.000 2.485 653 L HA 0.231 4.571 4.340 0.000 0.000 0.279 653 L C -0.026 176.877 176.870 0.057 0.000 1.124 653 L CA 1.118 55.983 54.840 0.042 0.000 0.888 653 L CB 0.114 42.202 42.059 0.048 0.000 1.217 653 L HN 0.808 nan 8.230 nan 0.000 0.464 654 G N 3.709 112.533 108.800 0.040 0.000 2.858 654 G HA2 -0.127 3.833 3.960 0.000 0.000 0.266 654 G HA3 -0.127 3.833 3.960 0.000 0.000 0.266 654 G C -0.683 174.224 174.900 0.012 0.000 1.023 654 G CA -0.242 44.869 45.100 0.018 0.000 1.172 654 G HN 0.666 nan 8.290 nan 0.000 0.523 655 D N 0.000 120.403 120.400 0.005 0.000 6.856 655 D HA 0.000 4.640 4.640 0.000 0.000 0.175 655 D CA 0.000 54.006 54.000 0.009 0.000 0.868 655 D CB 0.000 40.810 40.800 0.017 0.000 0.688 655 D HN 0.000 nan 8.370 nan 0.000 0.683