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 3n4e_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKIAKVEAL SVAXGXXXXX XPTSAFVRIT AEDGTVGWGE ASPXLGGIAS DATA SEQUENCE LGVVARDIAP FLEGQEVLDH AVLLDRXXHR LVKLGPEGIA TAALAACDIA DATA SEQUENCE LWDLKGKLLG QPIYKLLGGA WRTRLPCYSS IGGNAARSVD EVVREVARRV DATA SEQUENCE EAEQPAAVKI RWDGDRTRCD VDIPGDIAKA RAVRELLGPD AVIGFDANNG DATA SEQUENCE YSVGGAIRVG RALEDLGYSW FEEPVQHYHV GAXGEVAQRL DITVSAGEQT DATA SEQUENCE YTLQALKDLI LSGVRXVQPD IVKXGGITGX XQCAALAHAH GVEFVPHQTQ DATA SEQUENCE PGVGHFANIH VLSTLXHXTK PVELADRWDR GRPVFRNPAE PVDGHFALGD DATA SEQUENCE APGLGIVVDE DELASRATEI TVG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 3 L N 3.143 124.339 121.223 -0.045 0.000 2.313 3 L HA 0.549 4.890 4.340 0.001 0.000 0.282 3 L C -0.018 176.820 176.870 -0.053 0.000 1.092 3 L CA 0.550 55.361 54.840 -0.047 0.000 0.831 3 L CB 0.444 42.473 42.059 -0.050 0.000 1.159 3 L HN 0.755 nan 8.230 nan 0.000 0.442 4 K N 5.163 125.532 120.400 -0.053 0.000 2.123 4 K HA 0.489 4.809 4.320 0.001 0.000 0.259 4 K C -0.667 175.896 176.600 -0.061 0.000 0.960 4 K CA -0.667 55.585 56.287 -0.059 0.000 0.872 4 K CB 1.459 33.925 32.500 -0.057 0.000 1.079 4 K HN 0.529 nan 8.250 nan 0.000 0.440 5 I N 2.891 123.421 120.570 -0.067 0.000 2.436 5 I HA -0.020 4.150 4.170 0.001 0.000 0.289 5 I C 1.035 177.115 176.117 -0.062 0.000 1.083 5 I CA 0.090 61.351 61.300 -0.066 0.000 1.372 5 I CB 1.142 39.101 38.000 -0.068 0.000 1.408 5 I HN 0.812 nan 8.210 nan 0.000 0.516 6 A N 6.740 129.525 122.820 -0.058 0.000 1.911 6 A HA 0.130 4.450 4.320 0.001 0.000 0.212 6 A C 1.015 178.570 177.584 -0.048 0.000 1.189 6 A CA 0.924 52.930 52.037 -0.051 0.000 0.639 6 A CB 0.308 19.279 19.000 -0.048 0.000 0.839 6 A HN 0.668 nan 8.150 nan 0.000 0.449 7 K N -0.481 119.886 120.400 -0.055 0.000 2.523 7 K HA 0.558 4.878 4.320 0.001 0.000 0.257 7 K C -2.185 174.383 176.600 -0.054 0.000 0.932 7 K CA -0.392 55.865 56.287 -0.049 0.000 0.812 7 K CB 2.503 34.972 32.500 -0.052 0.000 1.326 7 K HN -0.009 nan 8.250 nan 0.000 0.433 8 V N 2.950 122.844 119.914 -0.034 0.000 2.531 8 V HA 0.385 4.505 4.120 0.001 0.000 0.301 8 V C -0.879 175.207 176.094 -0.014 0.000 1.034 8 V CA -0.784 61.500 62.300 -0.026 0.000 0.865 8 V CB 1.714 33.538 31.823 0.001 0.000 0.995 8 V HN 0.745 nan 8.190 nan 0.000 0.424 9 E N 2.762 122.949 120.200 -0.022 0.000 2.210 9 E HA 0.751 5.102 4.350 0.001 0.000 0.266 9 E C -0.593 176.032 176.600 0.042 0.000 0.883 9 E CA -0.694 55.708 56.400 0.003 0.000 0.761 9 E CB 2.352 32.042 29.700 -0.017 0.000 1.156 9 E HN 0.810 nan 8.360 nan 0.000 0.412 10 A N 4.339 127.193 122.820 0.057 0.000 2.258 10 A HA 0.559 4.879 4.320 0.001 0.000 0.316 10 A C -0.810 176.834 177.584 0.099 0.000 1.279 10 A CA -0.522 51.563 52.037 0.081 0.000 0.876 10 A CB 0.105 19.141 19.000 0.059 0.000 1.170 10 A HN 0.564 nan 8.150 nan 0.000 0.520 11 L N 2.213 123.528 121.223 0.153 0.000 2.349 11 L HA 0.468 4.808 4.340 0.001 0.000 0.278 11 L C 0.360 177.329 176.870 0.165 0.000 0.996 11 L CA -0.486 54.461 54.840 0.179 0.000 0.825 11 L CB 2.104 44.327 42.059 0.273 0.000 1.243 11 L HN 0.610 nan 8.230 nan 0.000 0.412 12 S N 2.639 118.403 115.700 0.108 0.000 2.452 12 S HA 0.639 5.110 4.470 0.001 0.000 0.284 12 S C -0.522 174.136 174.600 0.097 0.000 1.171 12 S CA -0.426 57.818 58.200 0.073 0.000 1.064 12 S CB 0.681 63.906 63.200 0.041 0.000 0.967 12 S HN 0.329 nan 8.310 nan 0.000 0.484 13 V N 4.842 124.822 119.914 0.111 0.000 2.525 13 V HA 0.649 4.769 4.120 0.001 0.000 0.299 13 V C 0.608 176.751 176.094 0.081 0.000 1.034 13 V CA -0.872 61.507 62.300 0.131 0.000 0.863 13 V CB 1.126 33.110 31.823 0.269 0.000 0.999 13 V HN 1.054 nan 8.190 nan 0.000 0.423 24 T N -2.290 112.266 114.554 0.003 0.000 2.909 24 T HA 0.794 5.144 4.350 0.001 0.000 0.299 24 T C -0.273 174.410 174.700 -0.027 0.000 1.073 24 T CA -0.567 61.535 62.100 0.003 0.000 0.999 24 T CB 1.768 70.637 68.868 0.002 0.000 1.098 24 T HN 0.368 nan 8.240 nan 0.000 0.477 25 S N 0.360 116.029 115.700 -0.051 0.000 2.704 25 S HA 0.869 5.340 4.470 0.001 0.000 0.305 25 S C -0.543 173.856 174.600 -0.336 0.000 1.107 25 S CA -0.885 57.171 58.200 -0.240 0.000 0.993 25 S CB 1.400 64.387 63.200 -0.355 0.000 1.110 25 S HN 1.232 nan 8.310 nan 0.000 0.534 26 A N 1.588 124.084 122.820 -0.539 0.000 2.363 26 A HA 0.754 5.075 4.320 0.001 0.000 0.296 26 A C -1.274 176.066 177.584 -0.407 0.000 1.237 26 A CA -0.455 51.394 52.037 -0.314 0.000 0.773 26 A CB -0.069 18.845 19.000 -0.143 0.000 1.153 26 A HN 0.512 nan 8.150 nan 0.000 0.473 27 F N 1.043 121.095 119.950 0.169 0.000 2.523 27 F HA 0.692 5.220 4.527 0.001 0.000 0.329 27 F C 0.161 176.090 175.800 0.216 0.000 1.061 27 F CA -0.984 57.166 58.000 0.250 0.000 0.967 27 F CB 2.280 41.504 39.000 0.375 0.000 1.218 27 F HN 0.234 nan 8.300 nan 0.000 0.480 28 V N 2.007 122.182 119.914 0.436 0.000 2.483 28 V HA 0.483 4.603 4.120 0.001 0.000 0.297 28 V C -0.660 175.509 176.094 0.125 0.000 1.027 28 V CA -0.895 61.538 62.300 0.222 0.000 0.855 28 V CB 1.827 33.742 31.823 0.152 0.000 0.995 28 V HN 0.688 nan 8.190 nan 0.000 0.424 29 R N 5.401 125.854 120.500 -0.077 0.000 2.310 29 R HA 0.678 5.019 4.340 0.001 0.000 0.324 29 R C -1.314 174.817 176.300 -0.283 0.000 0.955 29 R CA -0.482 55.349 56.100 -0.447 0.000 0.830 29 R CB 0.966 30.829 30.300 -0.729 0.000 1.154 29 R HN 0.708 nan 8.270 nan 0.000 0.458 30 I N 3.996 124.401 120.570 -0.275 0.000 2.339 30 I HA 0.238 4.408 4.170 0.001 0.000 0.290 30 I C -0.282 175.717 176.117 -0.197 0.000 0.994 30 I CA -0.665 60.532 61.300 -0.172 0.000 1.191 30 I CB 2.208 40.150 38.000 -0.097 0.000 1.343 30 I HN 0.562 nan 8.210 nan 0.000 0.458 31 T N 5.734 120.196 114.554 -0.155 0.000 2.749 31 T HA 0.560 4.910 4.350 0.001 0.000 0.287 31 T C 0.347 174.991 174.700 -0.093 0.000 0.970 31 T CA -0.493 61.528 62.100 -0.131 0.000 0.980 31 T CB 1.394 70.194 68.868 -0.113 0.000 0.924 31 T HN 0.674 nan 8.240 nan 0.000 0.456 32 A N 2.475 125.245 122.820 -0.084 0.000 2.296 32 A HA 0.342 4.663 4.320 0.001 0.000 0.264 32 A C 1.558 179.108 177.584 -0.056 0.000 1.097 32 A CA -0.497 51.501 52.037 -0.067 0.000 0.811 32 A CB 0.178 19.141 19.000 -0.062 0.000 1.072 32 A HN 0.986 nan 8.150 nan 0.000 0.495 33 E N -0.008 120.162 120.200 -0.050 0.000 2.204 33 E HA -0.242 4.109 4.350 0.001 0.000 0.195 33 E C 0.454 177.032 176.600 -0.037 0.000 0.990 33 E CA 1.467 57.842 56.400 -0.042 0.000 0.821 33 E CB -0.275 29.401 29.700 -0.040 0.000 0.750 33 E HN 0.714 nan 8.360 nan 0.000 0.477 34 D N -0.165 120.213 120.400 -0.037 0.000 2.340 34 D HA 0.047 4.688 4.640 0.001 0.000 0.220 34 D C 1.411 177.693 176.300 -0.030 0.000 1.039 34 D CA 0.749 54.731 54.000 -0.031 0.000 0.866 34 D CB 0.412 41.195 40.800 -0.029 0.000 0.913 34 D HN 0.389 nan 8.370 nan 0.000 0.523 35 G N 0.219 108.997 108.800 -0.037 0.000 2.194 35 G HA2 -0.266 3.694 3.960 0.001 0.000 0.236 35 G HA3 -0.266 3.694 3.960 0.001 0.000 0.236 35 G C 0.528 175.404 174.900 -0.041 0.000 0.987 35 G CA 0.414 45.492 45.100 -0.037 0.000 0.635 35 G HN 0.786 nan 8.290 nan 0.000 0.520 36 T N -1.301 113.227 114.554 -0.042 0.000 2.860 36 T HA 0.606 4.957 4.350 0.001 0.000 0.299 36 T C 0.058 174.712 174.700 -0.076 0.000 1.045 36 T CA 0.043 62.117 62.100 -0.043 0.000 1.071 36 T CB 2.481 71.329 68.868 -0.033 0.000 0.985 36 T HN 0.912 nan 8.240 nan 0.000 0.537 37 V N 1.479 121.342 119.914 -0.085 0.000 2.588 37 V HA 0.747 4.867 4.120 0.001 0.000 0.304 37 V C 0.613 176.588 176.094 -0.197 0.000 1.042 37 V CA -0.703 61.485 62.300 -0.186 0.000 0.877 37 V CB 1.913 33.600 31.823 -0.227 0.000 0.996 37 V HN 1.307 nan 8.190 nan 0.000 0.425 38 G N 2.649 111.287 108.800 -0.269 0.000 2.461 38 G HA2 0.615 4.575 3.960 0.001 0.000 0.323 38 G HA3 0.615 4.575 3.960 0.001 0.000 0.323 38 G C -1.771 172.957 174.900 -0.286 0.000 1.229 38 G CA -0.502 44.493 45.100 -0.174 0.000 0.941 38 G HN 0.595 nan 8.290 nan 0.000 0.477 39 W N 0.919 122.238 121.300 0.031 0.000 2.529 39 W HA 0.623 5.284 4.660 0.001 0.000 0.321 39 W C 0.458 177.040 176.519 0.106 0.000 1.047 39 W CA -0.420 56.962 57.345 0.061 0.000 1.216 39 W CB 2.692 32.161 29.460 0.015 0.000 1.357 39 W HN 0.786 nan 8.180 nan 0.000 0.489 40 G N 1.428 110.484 108.800 0.426 0.000 2.569 40 G HA2 0.635 4.595 3.960 0.001 0.000 0.300 40 G HA3 0.635 4.595 3.960 0.001 0.000 0.300 40 G C -1.908 173.264 174.900 0.452 0.000 1.269 40 G CA -0.679 44.627 45.100 0.344 0.000 0.959 40 G HN 0.387 nan 8.290 nan 0.000 0.478 41 E N -0.514 119.877 120.200 0.318 0.000 2.292 41 E HA 0.619 4.969 4.350 0.001 0.000 0.272 41 E C -0.646 176.014 176.600 0.101 0.000 0.881 41 E CA -0.879 55.655 56.400 0.223 0.000 0.754 41 E CB 2.051 31.899 29.700 0.247 0.000 1.201 41 E HN 0.719 nan 8.360 nan 0.000 0.425 42 A N 2.839 125.670 122.820 0.017 0.000 2.324 42 A HA 0.452 4.773 4.320 0.001 0.000 0.330 42 A C -0.211 177.363 177.584 -0.017 0.000 1.165 42 A CA -0.560 51.487 52.037 0.016 0.000 0.813 42 A CB 1.677 20.683 19.000 0.012 0.000 1.197 42 A HN 0.517 nan 8.150 nan 0.000 0.484 43 S N 3.049 118.762 115.700 0.021 0.000 2.596 43 S HA 0.252 4.722 4.470 0.001 0.000 0.298 43 S C -1.627 172.967 174.600 -0.009 0.000 1.255 43 S CA -0.699 57.517 58.200 0.027 0.000 1.083 43 S CB -0.201 63.039 63.200 0.067 0.000 0.837 43 S HN 0.594 nan 8.310 nan 0.000 0.499 47 G N -0.567 108.225 108.800 -0.013 0.000 2.199 47 G HA2 -0.012 3.948 3.960 0.001 0.000 0.254 47 G HA3 -0.012 3.948 3.960 0.001 0.000 0.254 47 G C 1.229 176.110 174.900 -0.031 0.000 0.982 47 G CA 0.591 45.679 45.100 -0.020 0.000 0.632 47 G HN 1.599 nan 8.290 nan 0.000 0.529 48 G N -0.253 108.530 108.800 -0.028 0.000 2.155 48 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 48 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 48 G C 1.202 176.089 174.900 -0.021 0.000 0.983 48 G CA 0.871 45.952 45.100 -0.032 0.000 0.676 48 G HN 1.059 nan 8.290 nan 0.000 0.528 49 I N 0.758 121.319 120.570 -0.014 0.000 2.208 49 I HA -0.188 3.983 4.170 0.001 0.000 0.245 49 I C 3.134 179.248 176.117 -0.005 0.000 1.097 49 I CA 2.129 63.426 61.300 -0.006 0.000 1.363 49 I CB -1.652 36.346 38.000 -0.003 0.000 1.051 49 I HN 0.425 nan 8.210 nan 0.000 0.413 50 A N 0.316 123.129 122.820 -0.012 0.000 1.902 50 A HA -0.162 4.159 4.320 0.001 0.000 0.217 50 A C 2.607 180.183 177.584 -0.013 0.000 1.181 50 A CA 2.031 54.059 52.037 -0.014 0.000 0.623 50 A CB -0.777 18.210 19.000 -0.023 0.000 0.818 50 A HN 0.408 nan 8.150 nan 0.000 0.443 51 S N -0.075 115.616 115.700 -0.016 0.000 2.368 51 S HA -0.104 4.367 4.470 0.001 0.000 0.225 51 S C 1.840 176.444 174.600 0.007 0.000 1.030 51 S CA 1.439 59.633 58.200 -0.009 0.000 0.999 51 S CB -0.484 62.709 63.200 -0.011 0.000 0.844 51 S HN 0.504 nan 8.310 nan 0.000 0.459 52 L N 0.898 122.126 121.223 0.010 0.000 2.012 52 L HA -0.118 4.223 4.340 0.001 0.000 0.210 52 L C 2.798 179.682 176.870 0.023 0.000 1.073 52 L CA 1.342 56.196 54.840 0.023 0.000 0.748 52 L CB -1.250 40.824 42.059 0.025 0.000 0.891 52 L HN 0.427 nan 8.230 nan 0.000 0.431 53 G N -0.386 108.422 108.800 0.014 0.000 2.440 53 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 53 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 53 G C 1.598 176.506 174.900 0.014 0.000 1.154 53 G CA 0.986 46.093 45.100 0.013 0.000 0.767 53 G HN 0.200 nan 8.290 nan 0.000 0.552 54 V N 0.473 120.392 119.914 0.009 0.000 2.343 54 V HA -0.182 3.939 4.120 0.001 0.000 0.247 54 V C 3.042 179.149 176.094 0.021 0.000 1.051 54 V CA 1.510 63.815 62.300 0.009 0.000 1.036 54 V CB -0.449 31.373 31.823 -0.001 0.000 0.654 54 V HN 0.253 nan 8.190 nan 0.000 0.451 55 V N 0.353 120.284 119.914 0.030 0.000 2.287 55 V HA -0.312 3.808 4.120 0.001 0.000 0.248 55 V C 2.689 178.809 176.094 0.043 0.000 1.053 55 V CA 2.308 64.634 62.300 0.043 0.000 1.027 55 V CB -1.142 30.711 31.823 0.051 0.000 0.646 55 V HN 0.579 nan 8.190 nan 0.000 0.447 56 A N -0.510 122.331 122.820 0.035 0.000 1.898 56 A HA -0.166 4.155 4.320 0.001 0.000 0.216 56 A C 2.387 179.989 177.584 0.031 0.000 1.181 56 A CA 1.640 53.697 52.037 0.032 0.000 0.620 56 A CB -0.388 18.628 19.000 0.028 0.000 0.819 56 A HN 0.509 nan 8.150 nan 0.000 0.442 57 R N -0.998 119.519 120.500 0.027 0.000 2.112 57 R HA 0.014 4.354 4.340 0.001 0.000 0.216 57 R C 0.860 177.179 176.300 0.032 0.000 1.080 57 R CA 1.346 57.461 56.100 0.025 0.000 0.996 57 R CB 0.005 30.315 30.300 0.016 0.000 0.902 57 R HN 0.515 nan 8.270 nan 0.000 0.449 58 D N -0.472 119.949 120.400 0.034 0.000 2.626 58 D HA 0.093 4.734 4.640 0.001 0.000 0.274 58 D C 1.944 178.282 176.300 0.063 0.000 1.045 58 D CA 0.448 54.468 54.000 0.033 0.000 0.925 58 D CB 0.346 41.151 40.800 0.007 0.000 1.260 58 D HN 0.070 nan 8.370 nan 0.000 0.490 59 I N 1.733 122.346 120.570 0.071 0.000 2.339 59 I HA -0.058 4.113 4.170 0.001 0.000 0.245 59 I C 2.634 178.842 176.117 0.152 0.000 1.096 59 I CA 0.685 62.055 61.300 0.117 0.000 1.408 59 I CB -0.327 37.729 38.000 0.094 0.000 1.092 59 I HN -0.132 nan 8.210 nan 0.000 0.423 60 A N 2.032 124.909 122.820 0.096 0.000 1.873 60 A HA -0.142 4.179 4.320 0.001 0.000 0.218 60 A C 0.011 177.638 177.584 0.071 0.000 1.193 60 A CA 1.989 54.069 52.037 0.071 0.000 0.629 60 A CB -2.077 16.950 19.000 0.044 0.000 0.826 60 A HN 0.290 nan 8.150 nan 0.000 0.447 61 P HA -0.108 nan 4.420 nan 0.000 0.220 61 P C 1.318 178.681 177.300 0.104 0.000 1.148 61 P CA 0.847 63.992 63.100 0.074 0.000 0.803 61 P CB -0.115 31.631 31.700 0.076 0.000 0.782 62 F N 0.050 120.004 119.950 0.006 0.000 2.187 62 F HA -0.000 4.527 4.527 0.000 0.000 0.295 62 F C 1.882 177.686 175.800 0.006 0.000 1.091 62 F CA 1.201 59.206 58.000 0.008 0.000 1.308 62 F CB -0.654 38.354 39.000 0.014 0.000 1.030 62 F HN -0.286 nan 8.300 nan 0.000 0.487 63 L N -0.053 121.155 121.223 -0.026 0.000 2.179 63 L HA -0.029 4.312 4.340 0.001 0.000 0.208 63 L C 0.514 177.298 176.870 -0.144 0.000 1.096 63 L CA 0.476 55.241 54.840 -0.125 0.000 0.779 63 L CB -0.627 41.450 42.059 0.030 0.000 0.922 63 L HN -0.010 nan 8.230 nan 0.000 0.443 64 E N 0.255 120.401 120.200 -0.090 0.000 2.351 64 E HA 0.199 4.549 4.350 0.001 0.000 0.266 64 E C 0.892 177.427 176.600 -0.108 0.000 1.031 64 E CA 0.609 56.961 56.400 -0.079 0.000 0.911 64 E CB 0.529 30.203 29.700 -0.044 0.000 0.986 64 E HN 0.335 nan 8.360 nan 0.000 0.446 65 G N 2.704 111.444 108.800 -0.101 0.000 2.213 65 G HA2 -0.208 3.753 3.960 0.001 0.000 0.226 65 G HA3 -0.208 3.753 3.960 0.001 0.000 0.226 65 G C 0.323 175.149 174.900 -0.123 0.000 0.992 65 G CA -0.403 44.637 45.100 -0.100 0.000 0.632 65 G HN 0.407 nan 8.290 nan 0.000 0.511 66 Q N 0.526 120.231 119.800 -0.159 0.000 2.185 66 Q HA 0.593 4.933 4.340 0.001 0.000 0.225 66 Q C -0.035 175.897 176.000 -0.113 0.000 0.983 66 Q CA -0.270 55.431 55.803 -0.169 0.000 0.950 66 Q CB 0.714 29.291 28.738 -0.269 0.000 1.176 66 Q HN 0.585 nan 8.270 nan 0.000 0.510 67 E N -0.004 120.137 120.200 -0.097 0.000 2.156 67 E HA 0.152 4.503 4.350 0.001 0.000 0.279 67 E C 1.016 177.580 176.600 -0.060 0.000 0.965 67 E CA -0.315 56.042 56.400 -0.073 0.000 0.789 67 E CB 1.480 31.140 29.700 -0.066 0.000 1.098 67 E HN 0.233 nan 8.360 nan 0.000 0.397 68 V N 4.002 123.882 119.914 -0.056 0.000 2.278 68 V HA -0.333 3.787 4.120 0.001 0.000 0.251 68 V C 1.948 178.026 176.094 -0.027 0.000 1.062 68 V CA 1.740 64.010 62.300 -0.050 0.000 1.038 68 V CB -0.549 31.231 31.823 -0.071 0.000 0.646 68 V HN 0.731 nan 8.190 nan 0.000 0.447 69 L N -0.084 121.113 121.223 -0.043 0.000 2.456 69 L HA -0.096 4.245 4.340 0.001 0.000 0.224 69 L C 1.411 178.230 176.870 -0.085 0.000 1.148 69 L CA 0.783 55.599 54.840 -0.040 0.000 0.825 69 L CB -0.588 41.432 42.059 -0.064 0.000 0.937 69 L HN 0.343 nan 8.230 nan 0.000 0.450 70 D N -1.023 119.331 120.400 -0.077 0.000 2.323 70 D HA -0.059 4.582 4.640 0.001 0.000 0.239 70 D C 1.619 177.849 176.300 -0.117 0.000 1.129 70 D CA 0.260 54.197 54.000 -0.106 0.000 0.865 70 D CB -0.113 40.649 40.800 -0.064 0.000 0.913 70 D HN 0.536 nan 8.370 nan 0.000 0.517 71 H N -0.009 119.010 119.070 -0.087 0.000 2.319 71 H HA -0.139 4.417 4.556 0.001 0.000 0.297 71 H C 1.910 177.251 175.328 0.022 0.000 1.097 71 H CA 1.916 57.932 56.048 -0.055 0.000 1.285 71 H CB -0.368 29.302 29.762 -0.153 0.000 1.368 71 H HN 0.064 nan 8.280 nan 0.000 0.495 72 A N 1.129 123.681 122.820 -0.446 0.000 1.873 72 A HA -0.081 4.240 4.320 0.001 0.000 0.215 72 A C 2.696 180.273 177.584 -0.013 0.000 1.186 72 A CA 1.776 53.739 52.037 -0.125 0.000 0.616 72 A CB -0.915 17.976 19.000 -0.181 0.000 0.823 72 A HN 0.338 nan 8.150 nan 0.000 0.442 73 V N 0.157 120.042 119.914 -0.049 0.000 2.358 73 V HA -0.237 3.884 4.120 0.001 0.000 0.246 73 V C 2.567 178.718 176.094 0.095 0.000 1.047 73 V CA 1.849 64.159 62.300 0.017 0.000 1.035 73 V CB -0.794 31.026 31.823 -0.006 0.000 0.658 73 V HN 0.548 nan 8.190 nan 0.000 0.452 74 L N -0.812 120.484 121.223 0.122 0.000 2.046 74 L HA -0.185 4.156 4.340 0.001 0.000 0.208 74 L C 2.368 179.408 176.870 0.283 0.000 1.077 74 L CA 1.590 56.598 54.840 0.280 0.000 0.747 74 L CB -0.448 41.742 42.059 0.218 0.000 0.896 74 L HN 0.299 nan 8.230 nan 0.000 0.432 75 L N -1.020 120.317 121.223 0.190 0.000 2.095 75 L HA -0.128 4.212 4.340 0.001 0.000 0.204 75 L C 2.160 179.104 176.870 0.124 0.000 1.080 75 L CA 0.670 55.605 54.840 0.159 0.000 0.759 75 L CB -0.584 41.580 42.059 0.175 0.000 0.914 75 L HN 0.212 nan 8.230 nan 0.000 0.439 76 D N 0.126 120.607 120.400 0.136 0.000 2.149 76 D HA -0.157 4.483 4.640 0.001 0.000 0.198 76 D C 1.473 177.900 176.300 0.213 0.000 0.990 76 D CA 0.817 54.922 54.000 0.174 0.000 0.839 76 D CB -0.122 40.770 40.800 0.152 0.000 0.948 76 D HN 0.199 nan 8.370 nan 0.000 0.460 81 R N 0.625 121.115 120.500 -0.017 0.000 2.127 81 R HA 0.211 4.552 4.340 0.001 0.000 0.217 81 R C 0.911 177.173 176.300 -0.062 0.000 1.074 81 R CA 0.842 56.903 56.100 -0.065 0.000 0.991 81 R CB 0.252 30.459 30.300 -0.156 0.000 0.895 81 R HN 0.210 nan 8.270 nan 0.000 0.450 82 L N 0.115 121.295 121.223 -0.071 0.000 2.607 82 L HA 0.083 4.423 4.340 0.001 0.000 0.228 82 L C 1.803 178.636 176.870 -0.061 0.000 1.123 82 L CA -0.139 54.665 54.840 -0.061 0.000 0.890 82 L CB 0.357 42.380 42.059 -0.058 0.000 1.103 82 L HN 0.064 nan 8.230 nan 0.000 0.468 83 V N 0.623 120.494 119.914 -0.072 0.000 2.469 83 V HA -0.243 3.877 4.120 0.001 0.000 0.251 83 V C 2.301 178.366 176.094 -0.047 0.000 1.064 83 V CA 1.759 64.011 62.300 -0.080 0.000 1.066 83 V CB -0.207 31.558 31.823 -0.097 0.000 0.667 83 V HN 0.432 nan 8.190 nan 0.000 0.461 84 K N -0.202 120.178 120.400 -0.034 0.000 2.486 84 K HA 0.123 4.443 4.320 0.001 0.000 0.194 84 K C 1.634 178.218 176.600 -0.027 0.000 1.033 84 K CA 0.511 56.784 56.287 -0.024 0.000 1.004 84 K CB -0.107 32.383 32.500 -0.016 0.000 0.798 84 K HN 0.460 nan 8.250 nan 0.000 0.495 85 L N -0.209 120.994 121.223 -0.034 0.000 2.610 85 L HA -0.020 4.321 4.340 0.001 0.000 0.232 85 L C 1.361 178.206 176.870 -0.043 0.000 1.149 85 L CA 0.483 55.301 54.840 -0.036 0.000 0.872 85 L CB -0.169 41.867 42.059 -0.039 0.000 0.992 85 L HN 0.383 nan 8.230 nan 0.000 0.447 86 G N 0.170 108.946 108.800 -0.039 0.000 2.535 86 G HA2 -0.137 3.824 3.960 0.001 0.000 0.095 86 G HA3 -0.137 3.824 3.960 0.001 0.000 0.095 86 G C -1.937 172.945 174.900 -0.030 0.000 2.409 86 G CA 0.188 45.264 45.100 -0.039 0.000 1.254 86 G HN 0.065 nan 8.290 nan 0.000 0.367 87 P HA 0.218 nan 4.420 nan 0.000 0.255 87 P C 0.015 177.266 177.300 -0.081 0.000 1.248 87 P CA 0.272 63.337 63.100 -0.057 0.000 0.807 87 P CB 0.074 31.737 31.700 -0.060 0.000 1.150 88 E N 0.664 120.818 120.200 -0.077 0.000 2.398 88 E HA 0.250 4.601 4.350 0.001 0.000 0.263 88 E C 0.985 177.296 176.600 -0.482 0.000 1.046 88 E CA 0.560 56.851 56.400 -0.182 0.000 0.908 88 E CB 0.103 29.833 29.700 0.050 0.000 0.963 88 E HN 0.169 nan 8.360 nan 0.000 0.431 89 G N 3.039 111.249 108.800 -0.983 0.000 3.487 89 G HA2 -0.390 3.571 3.960 0.001 0.000 0.295 89 G HA3 -0.390 3.571 3.960 0.001 0.000 0.295 89 G C 0.990 175.679 174.900 -0.352 0.000 1.454 89 G CA 0.240 44.823 45.100 -0.862 0.000 1.039 89 G HN 0.548 nan 8.290 nan 0.000 0.624 90 I N 2.096 122.532 120.570 -0.225 0.000 2.179 90 I HA 0.000 4.171 4.170 0.001 0.000 0.242 90 I C 3.296 179.362 176.117 -0.085 0.000 1.088 90 I CA 2.151 63.379 61.300 -0.120 0.000 1.357 90 I CB -0.400 37.549 38.000 -0.085 0.000 1.051 90 I HN 0.570 nan 8.210 nan 0.000 0.409 91 A N 0.408 123.175 122.820 -0.089 0.000 1.930 91 A HA -0.161 4.160 4.320 0.001 0.000 0.215 91 A C 2.405 179.970 177.584 -0.032 0.000 1.176 91 A CA 1.909 53.915 52.037 -0.052 0.000 0.632 91 A CB -1.093 17.875 19.000 -0.053 0.000 0.819 91 A HN 0.495 nan 8.150 nan 0.000 0.445 92 T N -2.405 112.121 114.554 -0.047 0.000 2.951 92 T HA 0.175 4.526 4.350 0.001 0.000 0.268 92 T C 1.817 176.541 174.700 0.039 0.000 1.073 92 T CA 1.357 63.464 62.100 0.012 0.000 1.134 92 T CB -0.301 68.599 68.868 0.053 0.000 0.884 92 T HN 0.450 nan 8.240 nan 0.000 0.479 93 A N 1.650 124.475 122.820 0.007 0.000 1.897 93 A HA 0.510 4.831 4.320 0.001 0.000 0.215 93 A C 2.801 180.410 177.584 0.042 0.000 1.181 93 A CA 1.359 53.417 52.037 0.034 0.000 0.620 93 A CB -1.299 17.706 19.000 0.009 0.000 0.821 93 A HN 0.677 nan 8.150 nan 0.000 0.443 94 A N 0.056 122.890 122.820 0.024 0.000 1.883 94 A HA -0.079 4.242 4.320 0.001 0.000 0.217 94 A C 2.161 179.781 177.584 0.060 0.000 1.186 94 A CA 1.619 53.678 52.037 0.037 0.000 0.624 94 A CB -0.681 18.331 19.000 0.021 0.000 0.822 94 A HN 0.460 nan 8.150 nan 0.000 0.444 95 L N -0.722 120.536 121.223 0.058 0.000 2.017 95 L HA -0.171 4.169 4.340 0.001 0.000 0.208 95 L C 3.103 180.038 176.870 0.108 0.000 1.073 95 L CA 1.110 55.999 54.840 0.081 0.000 0.745 95 L CB -0.627 41.474 42.059 0.070 0.000 0.894 95 L HN 0.413 nan 8.230 nan 0.000 0.432 96 A N 0.201 123.085 122.820 0.105 0.000 1.892 96 A HA -0.257 4.063 4.320 0.001 0.000 0.218 96 A C 2.553 180.216 177.584 0.132 0.000 1.188 96 A CA 2.076 54.187 52.037 0.123 0.000 0.631 96 A CB -0.899 18.170 19.000 0.116 0.000 0.822 96 A HN 0.416 nan 8.150 nan 0.000 0.447 97 A N -1.125 121.767 122.820 0.121 0.000 1.908 97 A HA -0.199 4.121 4.320 0.001 0.000 0.218 97 A C 2.332 180.003 177.584 0.146 0.000 1.181 97 A CA 1.815 53.935 52.037 0.139 0.000 0.627 97 A CB -1.280 17.793 19.000 0.122 0.000 0.818 97 A HN 0.629 nan 8.150 nan 0.000 0.445 98 C N -0.643 118.733 119.300 0.128 0.000 2.457 98 C HA -0.071 4.389 4.460 0.001 0.000 0.278 98 C C 2.506 177.581 174.990 0.141 0.000 1.309 98 C CA 0.843 59.934 59.018 0.121 0.000 1.735 98 C CB -1.056 26.752 27.740 0.113 0.000 1.992 98 C HN 0.729 nan 8.230 nan 0.000 0.493 99 D N 0.981 121.485 120.400 0.173 0.000 2.092 99 D HA -0.147 4.493 4.640 0.001 0.000 0.193 99 D C 1.904 178.364 176.300 0.266 0.000 0.994 99 D CA 1.467 55.609 54.000 0.236 0.000 0.828 99 D CB -0.161 40.800 40.800 0.268 0.000 0.963 99 D HN 0.476 nan 8.370 nan 0.000 0.450 100 I N 1.299 121.996 120.570 0.213 0.000 2.226 100 I HA -0.250 3.921 4.170 0.001 0.000 0.245 100 I C 2.807 179.037 176.117 0.187 0.000 1.100 100 I CA 1.142 62.560 61.300 0.197 0.000 1.374 100 I CB -0.330 37.768 38.000 0.162 0.000 1.057 100 I HN 0.005 nan 8.210 nan 0.000 0.413 101 A N 0.821 123.734 122.820 0.156 0.000 1.933 101 A HA -0.149 4.172 4.320 0.001 0.000 0.218 101 A C 2.297 179.908 177.584 0.044 0.000 1.175 101 A CA 1.465 53.562 52.037 0.100 0.000 0.628 101 A CB -0.789 18.251 19.000 0.066 0.000 0.814 101 A HN 0.410 nan 8.150 nan 0.000 0.444 102 L N -3.144 118.099 121.223 0.034 0.000 2.156 102 L HA -0.140 4.200 4.340 0.001 0.000 0.208 102 L C 2.481 179.246 176.870 -0.175 0.000 1.095 102 L CA 0.800 55.597 54.840 -0.072 0.000 0.770 102 L CB -0.385 41.627 42.059 -0.078 0.000 0.914 102 L HN 0.583 nan 8.230 nan 0.000 0.439 103 W N 0.634 121.821 121.300 -0.188 0.000 2.388 103 W HA -0.191 4.469 4.660 0.001 0.000 0.294 103 W C 2.391 178.829 176.519 -0.136 0.000 1.212 103 W CA 1.273 58.488 57.345 -0.217 0.000 1.271 103 W CB -0.134 29.211 29.460 -0.192 0.000 1.126 103 W HN 0.177 nan 8.180 nan 0.000 0.535 104 D N -0.114 120.368 120.400 0.136 0.000 2.104 104 D HA -0.185 4.456 4.640 0.001 0.000 0.194 104 D C 2.074 178.387 176.300 0.022 0.000 0.994 104 D CA 1.225 55.270 54.000 0.075 0.000 0.830 104 D CB -0.346 40.511 40.800 0.096 0.000 0.959 104 D HN -0.087 nan 8.370 nan 0.000 0.452 105 L N 0.972 122.185 121.223 -0.017 0.000 2.046 105 L HA -0.088 4.253 4.340 0.001 0.000 0.208 105 L C 2.274 179.103 176.870 -0.069 0.000 1.077 105 L CA 1.636 56.445 54.840 -0.051 0.000 0.747 105 L CB -0.815 41.200 42.059 -0.073 0.000 0.896 105 L HN 0.039 nan 8.230 nan 0.000 0.432 106 K N -1.081 119.250 120.400 -0.115 0.000 2.057 106 K HA -0.137 4.184 4.320 0.001 0.000 0.207 106 K C 1.984 178.541 176.600 -0.073 0.000 1.049 106 K CA 1.410 57.604 56.287 -0.155 0.000 0.931 106 K CB -0.477 31.800 32.500 -0.370 0.000 0.714 106 K HN 0.394 nan 8.250 nan 0.000 0.440 107 G N 1.033 109.825 108.800 -0.014 0.000 2.422 107 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 107 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 107 G C 1.270 176.169 174.900 -0.003 0.000 1.146 107 G CA 0.734 45.842 45.100 0.012 0.000 0.769 107 G HN 0.294 nan 8.290 nan 0.000 0.547 108 K N -0.447 119.950 120.400 -0.005 0.000 2.062 108 K HA 0.062 4.383 4.320 0.001 0.000 0.205 108 K C 2.333 178.924 176.600 -0.015 0.000 1.051 108 K CA 0.840 57.125 56.287 -0.004 0.000 0.941 108 K CB -0.253 32.247 32.500 -0.000 0.000 0.719 108 K HN 0.285 nan 8.250 nan 0.000 0.440 109 L N 1.047 122.253 121.223 -0.028 0.000 2.083 109 L HA -0.114 4.226 4.340 0.001 0.000 0.209 109 L C 1.538 178.391 176.870 -0.029 0.000 1.083 109 L CA 1.709 56.529 54.840 -0.033 0.000 0.752 109 L CB -0.097 41.934 42.059 -0.048 0.000 0.899 109 L HN 0.104 nan 8.230 nan 0.000 0.433 110 L N -0.680 120.526 121.223 -0.028 0.000 2.585 110 L HA 0.345 4.686 4.340 0.001 0.000 0.226 110 L C 1.399 178.259 176.870 -0.017 0.000 1.113 110 L CA 0.425 55.251 54.840 -0.024 0.000 0.876 110 L CB -0.427 41.617 42.059 -0.026 0.000 1.072 110 L HN 0.482 nan 8.230 nan 0.000 0.468 111 G N 0.438 109.231 108.800 -0.013 0.000 2.182 111 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 111 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 111 G C -0.057 174.835 174.900 -0.014 0.000 1.042 111 G CA -0.132 44.963 45.100 -0.009 0.000 0.775 111 G HN 0.312 nan 8.290 nan 0.000 0.501 112 Q N -0.448 119.341 119.800 -0.019 0.000 2.359 112 Q HA 0.441 4.781 4.340 0.001 0.000 0.274 112 Q C -2.642 173.329 176.000 -0.049 0.000 1.074 112 Q CA -1.846 53.931 55.803 -0.044 0.000 0.810 112 Q CB 3.005 31.714 28.738 -0.048 0.000 1.342 112 Q HN 0.225 nan 8.270 nan 0.000 0.427 113 P HA 0.118 nan 4.420 nan 0.000 0.269 113 P C 0.811 178.040 177.300 -0.118 0.000 1.215 113 P CA 0.022 63.080 63.100 -0.069 0.000 0.780 113 P CB 0.943 32.536 31.700 -0.177 0.000 0.898 114 I N 1.512 122.022 120.570 -0.101 0.000 2.163 114 I HA -0.322 3.849 4.170 0.001 0.000 0.243 114 I C 2.396 178.553 176.117 0.067 0.000 1.085 114 I CA 1.871 63.109 61.300 -0.103 0.000 1.347 114 I CB -0.781 36.944 38.000 -0.459 0.000 1.044 114 I HN 0.446 nan 8.210 nan 0.000 0.408 115 Y N 0.731 121.238 120.300 0.346 0.000 2.333 115 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 115 Y C 2.095 178.048 175.900 0.088 0.000 1.144 115 Y CA 0.837 59.041 58.100 0.173 0.000 1.228 115 Y CB -0.781 37.750 38.460 0.120 0.000 0.985 115 Y HN -0.083 nan 8.280 nan 0.000 0.542 116 K N 0.939 121.081 120.400 -0.431 0.000 2.365 116 K HA 0.082 4.402 4.320 0.001 0.000 0.199 116 K C 1.649 178.219 176.600 -0.051 0.000 1.045 116 K CA 0.719 56.858 56.287 -0.246 0.000 0.962 116 K CB -0.123 32.175 32.500 -0.336 0.000 0.759 116 K HN 0.511 nan 8.250 nan 0.000 0.469 117 L N -0.047 121.193 121.223 0.028 0.000 2.477 117 L HA 0.078 4.419 4.340 0.001 0.000 0.220 117 L C 1.699 178.675 176.870 0.177 0.000 1.106 117 L CA 0.250 55.177 54.840 0.144 0.000 0.851 117 L CB 0.016 42.258 42.059 0.304 0.000 0.994 117 L HN -0.005 nan 8.230 nan 0.000 0.462 118 L N -0.510 120.780 121.223 0.112 0.000 2.607 118 L HA 0.278 4.618 4.340 0.001 0.000 0.228 118 L C 1.195 178.102 176.870 0.062 0.000 1.123 118 L CA 0.488 55.377 54.840 0.081 0.000 0.890 118 L CB 0.172 42.236 42.059 0.008 0.000 1.103 118 L HN 0.403 nan 8.230 nan 0.000 0.468 119 G N -0.485 108.345 108.800 0.049 0.000 2.163 119 G HA2 0.005 3.965 3.960 0.001 0.000 0.213 119 G HA3 0.005 3.965 3.960 0.001 0.000 0.213 119 G C 0.460 175.344 174.900 -0.027 0.000 0.991 119 G CA -0.272 44.834 45.100 0.009 0.000 0.653 119 G HN 0.774 nan 8.290 nan 0.000 0.518 120 G N -1.427 107.391 108.800 0.030 0.000 2.539 120 G HA2 0.561 4.522 3.960 0.001 0.000 0.686 120 G HA3 0.561 4.522 3.960 0.001 0.000 0.686 120 G C -0.190 174.728 174.900 0.031 0.000 1.258 120 G CA 0.752 45.871 45.100 0.031 0.000 0.846 120 G HN 2.158 nan 8.290 nan 0.000 0.647 121 A N -0.036 122.809 122.820 0.042 0.000 2.305 121 A HA 0.690 5.011 4.320 0.001 0.000 0.322 121 A C 0.627 178.114 177.584 -0.161 0.000 1.187 121 A CA -0.084 51.892 52.037 -0.101 0.000 0.825 121 A CB 0.595 19.364 19.000 -0.384 0.000 1.164 121 A HN 1.129 nan 8.150 nan 0.000 0.498 122 W N 1.757 123.017 121.300 -0.067 0.000 2.467 122 W HA 0.039 4.700 4.660 0.001 0.000 0.275 122 W C 1.436 177.913 176.519 -0.070 0.000 1.239 122 W CA 1.247 58.558 57.345 -0.056 0.000 1.266 122 W CB 0.182 29.611 29.460 -0.052 0.000 1.112 122 W HN 0.778 nan 8.180 nan 0.000 0.576 123 R N -0.810 119.743 120.500 0.090 0.000 2.663 123 R HA 0.343 4.684 4.340 0.001 0.000 0.267 123 R C -0.136 176.088 176.300 -0.126 0.000 1.038 123 R CA -0.008 56.093 56.100 0.001 0.000 0.886 123 R CB 0.908 31.235 30.300 0.045 0.000 1.249 123 R HN -0.084 nan 8.270 nan 0.000 0.463 124 T N -1.758 112.715 114.554 -0.135 0.000 3.084 124 T HA 0.356 4.707 4.350 0.001 0.000 0.270 124 T C 0.194 174.829 174.700 -0.109 0.000 1.008 124 T CA -0.471 61.508 62.100 -0.202 0.000 0.900 124 T CB 0.136 68.883 68.868 -0.201 0.000 1.084 124 T HN 0.423 nan 8.240 nan 0.000 0.538 125 R N 1.044 121.514 120.500 -0.051 0.000 2.451 125 R HA 0.607 4.947 4.340 0.001 0.000 0.307 125 R C -1.769 174.602 176.300 0.118 0.000 0.965 125 R CA -0.653 55.453 56.100 0.011 0.000 0.865 125 R CB 1.707 31.965 30.300 -0.070 0.000 1.174 125 R HN 0.180 nan 8.270 nan 0.000 0.455 126 L N 4.835 126.142 121.223 0.139 0.000 2.356 126 L HA 0.469 4.809 4.340 0.001 0.000 0.277 126 L C -2.300 174.539 176.870 -0.052 0.000 0.996 126 L CA -2.106 52.790 54.840 0.094 0.000 0.822 126 L CB 1.688 43.788 42.059 0.069 0.000 1.256 126 L HN 0.334 nan 8.230 nan 0.000 0.413 127 P HA 0.091 nan 4.420 nan 0.000 0.269 127 P C -0.672 176.394 177.300 -0.391 0.000 1.209 127 P CA -0.641 62.093 63.100 -0.611 0.000 0.776 127 P CB 0.464 31.927 31.700 -0.396 0.000 0.876 128 C N 2.721 121.697 119.300 -0.539 0.000 2.349 128 C HA 0.871 5.332 4.460 0.001 0.000 0.361 128 C C -0.733 174.184 174.990 -0.122 0.000 1.189 128 C CA -0.956 57.813 59.018 -0.415 0.000 2.155 128 C CB 0.182 27.412 27.740 -0.850 0.000 2.336 128 C HN 0.667 nan 8.230 nan 0.000 0.540 129 Y N -0.247 120.003 120.300 -0.083 0.000 2.425 129 Y HA 0.690 5.241 4.550 0.001 0.000 0.344 129 Y C -0.377 175.533 175.900 0.017 0.000 0.969 129 Y CA -0.917 57.178 58.100 -0.009 0.000 1.052 129 Y CB 0.804 39.328 38.460 0.106 0.000 1.215 129 Y HN 0.695 nan 8.280 nan 0.000 0.451 130 S N 3.045 118.821 115.700 0.128 0.000 2.455 130 S HA 0.216 4.687 4.470 0.001 0.000 0.278 130 S C -0.119 174.572 174.600 0.150 0.000 1.216 130 S CA -0.471 57.769 58.200 0.066 0.000 1.055 130 S CB 0.285 63.531 63.200 0.076 0.000 0.939 130 S HN 0.664 nan 8.310 nan 0.000 0.494 131 S N 4.272 120.004 115.700 0.053 0.000 2.420 131 S HA 0.514 4.985 4.470 0.001 0.000 0.313 131 S C -0.414 174.244 174.600 0.096 0.000 1.079 131 S CA -0.752 57.526 58.200 0.130 0.000 1.104 131 S CB -0.255 62.974 63.200 0.048 0.000 0.969 131 S HN 0.602 nan 8.310 nan 0.000 0.471 132 I N 5.046 125.670 120.570 0.089 0.000 2.390 132 I HA 0.418 4.589 4.170 0.001 0.000 0.283 132 I C 0.978 177.092 176.117 -0.005 0.000 1.016 132 I CA -0.679 60.644 61.300 0.038 0.000 1.151 132 I CB 1.419 39.431 38.000 0.020 0.000 1.293 132 I HN 0.686 nan 8.210 nan 0.000 0.458 133 G N 2.918 111.712 108.800 -0.010 0.000 2.543 133 G HA2 0.504 4.464 3.960 0.001 0.000 0.290 133 G HA3 0.504 4.464 3.960 0.001 0.000 0.290 133 G C 0.789 175.622 174.900 -0.112 0.000 1.310 133 G CA -0.093 44.982 45.100 -0.042 0.000 1.025 133 G HN 0.983 nan 8.290 nan 0.000 0.502 134 G N -0.813 107.908 108.800 -0.132 0.000 2.147 134 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 134 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 134 G C 0.864 175.595 174.900 -0.283 0.000 1.005 134 G CA 0.540 45.544 45.100 -0.160 0.000 0.713 134 G HN 0.562 nan 8.290 nan 0.000 0.515 135 N N 0.086 118.485 118.700 -0.502 0.000 2.446 135 N HA 0.133 4.873 4.740 0.001 0.000 0.179 135 N C 2.446 177.409 175.510 -0.912 0.000 1.054 135 N CA 1.004 53.573 53.050 -0.802 0.000 0.905 135 N CB -0.104 37.634 38.487 -1.248 0.000 0.973 135 N HN 0.653 nan 8.380 nan 0.000 0.448 136 A N 1.109 123.482 122.820 -0.745 0.000 1.933 136 A HA 0.015 4.335 4.320 0.001 0.000 0.218 136 A C 2.167 179.665 177.584 -0.143 0.000 1.175 136 A CA 1.753 53.605 52.037 -0.309 0.000 0.628 136 A CB -0.350 18.654 19.000 0.007 0.000 0.814 136 A HN 0.283 nan 8.150 nan 0.000 0.444 137 A N -1.087 121.641 122.820 -0.153 0.000 2.238 137 A HA 0.247 4.568 4.320 0.001 0.000 0.210 137 A C 1.226 178.756 177.584 -0.090 0.000 1.179 137 A CA -0.244 51.742 52.037 -0.086 0.000 0.827 137 A CB 0.003 18.961 19.000 -0.069 0.000 0.856 137 A HN 0.479 nan 8.150 nan 0.000 0.488 138 R N 0.742 121.159 120.500 -0.138 0.000 2.500 138 R HA 0.417 4.757 4.340 0.001 0.000 0.277 138 R C 0.399 176.654 176.300 -0.075 0.000 1.026 138 R CA 0.187 56.220 56.100 -0.111 0.000 1.058 138 R CB 1.080 31.290 30.300 -0.150 0.000 1.078 138 R HN 0.434 nan 8.270 nan 0.000 0.509 139 S N 0.081 115.754 115.700 -0.045 0.000 2.608 139 S HA 0.027 4.498 4.470 0.001 0.000 0.261 139 S C 1.514 176.102 174.600 -0.020 0.000 1.314 139 S CA -0.913 57.276 58.200 -0.020 0.000 0.992 139 S CB 0.933 64.126 63.200 -0.011 0.000 0.935 139 S HN 0.340 nan 8.310 nan 0.000 0.564 140 V N 1.897 121.815 119.914 0.007 0.000 2.282 140 V HA -0.280 3.841 4.120 0.001 0.000 0.249 140 V C 2.520 178.617 176.094 0.005 0.000 1.057 140 V CA 2.682 64.994 62.300 0.019 0.000 1.032 140 V CB -1.569 30.276 31.823 0.036 0.000 0.645 140 V HN 1.099 nan 8.190 nan 0.000 0.447 141 D N -0.279 120.121 120.400 0.001 0.000 2.178 141 D HA -0.211 4.430 4.640 0.001 0.000 0.202 141 D C 1.807 178.099 176.300 -0.014 0.000 0.974 141 D CA 1.528 55.527 54.000 -0.002 0.000 0.841 141 D CB -0.340 40.459 40.800 -0.001 0.000 0.953 141 D HN 0.581 nan 8.370 nan 0.000 0.478 142 E N 0.224 120.408 120.200 -0.026 0.000 2.107 142 E HA -0.081 4.270 4.350 0.001 0.000 0.191 142 E C 2.300 178.869 176.600 -0.052 0.000 0.982 142 E CA 0.649 57.026 56.400 -0.039 0.000 0.809 142 E CB 0.096 29.767 29.700 -0.048 0.000 0.756 142 E HN 0.178 nan 8.360 nan 0.000 0.459 143 V N 1.075 120.951 119.914 -0.064 0.000 2.255 143 V HA -0.259 3.862 4.120 0.001 0.000 0.247 143 V C 2.357 178.431 176.094 -0.034 0.000 1.051 143 V CA 1.478 63.730 62.300 -0.080 0.000 1.018 143 V CB -0.439 31.327 31.823 -0.094 0.000 0.641 143 V HN 0.138 nan 8.190 nan 0.000 0.445 144 V N 0.021 119.929 119.914 -0.010 0.000 2.332 144 V HA -0.327 3.794 4.120 0.001 0.000 0.248 144 V C 2.569 178.663 176.094 -0.001 0.000 1.055 144 V CA 2.590 64.894 62.300 0.005 0.000 1.038 144 V CB -0.829 31.003 31.823 0.014 0.000 0.651 144 V HN 0.520 nan 8.190 nan 0.000 0.450 145 R N 0.015 120.509 120.500 -0.009 0.000 2.073 145 R HA -0.243 4.098 4.340 0.001 0.000 0.234 145 R C 2.346 178.640 176.300 -0.010 0.000 1.134 145 R CA 2.142 58.236 56.100 -0.009 0.000 0.952 145 R CB -0.237 30.055 30.300 -0.014 0.000 0.850 145 R HN 0.533 nan 8.270 nan 0.000 0.433 146 E N -0.116 120.073 120.200 -0.019 0.000 2.072 146 E HA -0.108 4.242 4.350 0.001 0.000 0.191 146 E C 1.840 178.438 176.600 -0.002 0.000 0.985 146 E CA 1.419 57.808 56.400 -0.018 0.000 0.801 146 E CB -0.095 29.582 29.700 -0.038 0.000 0.750 146 E HN 0.200 nan 8.360 nan 0.000 0.452 147 V N 0.995 120.908 119.914 -0.002 0.000 2.255 147 V HA -0.294 3.827 4.120 0.001 0.000 0.247 147 V C 2.417 178.521 176.094 0.018 0.000 1.051 147 V CA 2.006 64.314 62.300 0.013 0.000 1.018 147 V CB -1.119 30.713 31.823 0.016 0.000 0.641 147 V HN 0.452 nan 8.190 nan 0.000 0.445 148 A N -0.188 122.640 122.820 0.013 0.000 1.902 148 A HA -0.267 4.053 4.320 0.001 0.000 0.217 148 A C 2.430 180.025 177.584 0.018 0.000 1.181 148 A CA 2.105 54.150 52.037 0.014 0.000 0.623 148 A CB -0.610 18.396 19.000 0.010 0.000 0.818 148 A HN 0.480 nan 8.150 nan 0.000 0.443 149 R N -0.531 119.979 120.500 0.016 0.000 2.081 149 R HA -0.110 4.231 4.340 0.001 0.000 0.235 149 R C 2.352 178.676 176.300 0.039 0.000 1.131 149 R CA 1.598 57.710 56.100 0.019 0.000 0.960 149 R CB -0.211 30.094 30.300 0.008 0.000 0.856 149 R HN 0.512 nan 8.270 nan 0.000 0.436 150 R N -0.387 120.143 120.500 0.049 0.000 2.119 150 R HA -0.006 4.335 4.340 0.001 0.000 0.222 150 R C 2.246 178.590 176.300 0.074 0.000 1.088 150 R CA 0.947 57.099 56.100 0.086 0.000 0.984 150 R CB -0.026 30.335 30.300 0.101 0.000 0.884 150 R HN 0.109 nan 8.270 nan 0.000 0.447 151 V N 1.304 121.246 119.914 0.046 0.000 2.427 151 V HA -0.232 3.889 4.120 0.001 0.000 0.248 151 V C 2.283 178.393 176.094 0.026 0.000 1.051 151 V CA 2.023 64.340 62.300 0.029 0.000 1.048 151 V CB -0.371 31.464 31.823 0.019 0.000 0.666 151 V HN 0.299 nan 8.190 nan 0.000 0.456 152 E N 1.151 121.369 120.200 0.030 0.000 2.077 152 E HA -0.184 4.167 4.350 0.001 0.000 0.193 152 E C 2.054 178.679 176.600 0.041 0.000 0.989 152 E CA 1.826 58.243 56.400 0.029 0.000 0.800 152 E CB -0.437 29.279 29.700 0.025 0.000 0.746 152 E HN 0.502 nan 8.360 nan 0.000 0.452 153 A N -0.007 122.853 122.820 0.066 0.000 2.014 153 A HA -0.058 4.262 4.320 0.001 0.000 0.218 153 A C 1.773 179.415 177.584 0.097 0.000 1.163 153 A CA 1.455 53.554 52.037 0.104 0.000 0.652 153 A CB -0.227 18.868 19.000 0.159 0.000 0.808 153 A HN 0.346 nan 8.150 nan 0.000 0.449 154 E N -1.138 119.095 120.200 0.055 0.000 2.465 154 E HA 0.075 4.426 4.350 0.001 0.000 0.209 154 E C -0.426 176.129 176.600 -0.076 0.000 0.951 154 E CA -0.100 56.284 56.400 -0.027 0.000 0.997 154 E CB 0.192 29.867 29.700 -0.042 0.000 1.025 154 E HN 0.587 nan 8.360 nan 0.000 0.500 155 Q N 1.159 120.937 119.800 -0.036 0.000 2.423 155 Q HA -0.163 4.178 4.340 0.001 0.000 0.332 155 Q C -2.330 173.624 176.000 -0.077 0.000 1.355 155 Q CA 0.122 55.901 55.803 -0.041 0.000 0.947 155 Q CB -1.440 27.279 28.738 -0.032 0.000 1.189 155 Q HN 0.298 nan 8.270 nan 0.000 0.418 156 P HA 0.089 nan 4.420 nan 0.000 0.274 156 P C 0.130 177.394 177.300 -0.061 0.000 1.237 156 P CA 0.249 63.296 63.100 -0.089 0.000 0.793 156 P CB 1.054 32.739 31.700 -0.025 0.000 0.977 157 A N 1.064 123.839 122.820 -0.075 0.000 2.169 157 A HA 0.439 4.759 4.320 0.001 0.000 0.212 157 A C 0.975 178.567 177.584 0.014 0.000 1.153 157 A CA 1.246 53.255 52.037 -0.047 0.000 0.756 157 A CB -0.504 18.441 19.000 -0.092 0.000 0.813 157 A HN 0.794 nan 8.150 nan 0.000 0.471 158 A N -2.064 120.799 122.820 0.072 0.000 2.586 158 A HA 0.616 4.936 4.320 0.001 0.000 0.290 158 A C -1.450 176.222 177.584 0.146 0.000 1.086 158 A CA -0.346 51.749 52.037 0.097 0.000 0.665 158 A CB 0.777 19.865 19.000 0.147 0.000 1.279 158 A HN 0.502 nan 8.150 nan 0.000 0.423 159 V N 0.819 120.775 119.914 0.070 0.000 2.709 159 V HA 0.623 4.743 4.120 0.001 0.000 0.308 159 V C -0.366 175.726 176.094 -0.004 0.000 1.062 159 V CA -0.606 61.744 62.300 0.083 0.000 0.901 159 V CB 1.942 33.774 31.823 0.015 0.000 1.003 159 V HN 0.895 nan 8.190 nan 0.000 0.425 160 K N 5.116 125.588 120.400 0.121 0.000 2.426 160 K HA 0.663 4.984 4.320 0.001 0.000 0.254 160 K C -0.900 175.746 176.600 0.077 0.000 0.936 160 K CA -0.651 55.642 56.287 0.011 0.000 0.801 160 K CB 1.568 34.160 32.500 0.153 0.000 1.139 160 K HN 0.785 nan 8.250 nan 0.000 0.424 161 I N 1.948 122.552 120.570 0.056 0.000 2.321 161 I HA 0.473 4.644 4.170 0.001 0.000 0.291 161 I C -0.415 175.747 176.117 0.075 0.000 0.998 161 I CA -0.883 60.452 61.300 0.058 0.000 1.227 161 I CB 1.146 39.211 38.000 0.107 0.000 1.368 161 I HN 0.392 nan 8.210 nan 0.000 0.466 162 R N 4.548 125.077 120.500 0.048 0.000 2.604 162 R HA 0.342 4.682 4.340 0.001 0.000 0.287 162 R C -0.074 176.294 176.300 0.113 0.000 0.970 162 R CA -0.665 55.512 56.100 0.127 0.000 0.946 162 R CB 1.996 32.356 30.300 0.100 0.000 1.127 162 R HN 0.791 nan 8.270 nan 0.000 0.473 163 W N 1.005 122.202 121.300 -0.172 0.000 2.588 163 W HA -0.050 4.611 4.660 0.001 0.000 0.277 163 W C -0.182 176.296 176.519 -0.069 0.000 1.221 163 W CA 0.221 57.490 57.345 -0.126 0.000 1.355 163 W CB 0.395 29.782 29.460 -0.122 0.000 1.083 163 W HN 0.623 nan 8.180 nan 0.000 0.581 164 D N 0.097 120.566 120.400 0.114 0.000 2.692 164 D HA -0.149 4.491 4.640 0.001 0.000 0.233 164 D C 0.454 176.782 176.300 0.047 0.000 1.172 164 D CA 1.224 55.256 54.000 0.054 0.000 0.636 164 D CB -1.537 39.273 40.800 0.017 0.000 1.028 164 D HN 0.135 nan 8.370 nan 0.000 0.419 165 G N -0.104 108.746 108.800 0.083 0.000 2.563 165 G HA2 0.251 4.212 3.960 0.001 0.000 0.283 165 G HA3 0.251 4.212 3.960 0.001 0.000 0.283 165 G C -0.181 174.742 174.900 0.039 0.000 1.309 165 G CA -0.377 44.764 45.100 0.069 0.000 1.022 165 G HN 0.125 nan 8.290 nan 0.000 0.501 166 D N -0.637 119.785 120.400 0.037 0.000 2.336 166 D HA 0.119 4.759 4.640 0.001 0.000 0.249 166 D C 1.474 177.791 176.300 0.029 0.000 1.213 166 D CA -0.276 53.743 54.000 0.031 0.000 0.870 166 D CB 0.639 41.458 40.800 0.033 0.000 1.076 166 D HN 0.303 nan 8.370 nan 0.000 0.483 167 R N 1.464 121.982 120.500 0.030 0.000 2.328 167 R HA -0.062 4.279 4.340 0.001 0.000 0.207 167 R C 1.613 177.947 176.300 0.056 0.000 1.056 167 R CA 1.103 57.222 56.100 0.033 0.000 1.016 167 R CB -0.049 30.275 30.300 0.040 0.000 0.872 167 R HN 0.490 nan 8.270 nan 0.000 0.471 168 T N -2.154 112.433 114.554 0.054 0.000 3.148 168 T HA 0.078 4.428 4.350 0.001 0.000 0.253 168 T C 0.730 175.463 174.700 0.056 0.000 1.134 168 T CA 0.148 62.284 62.100 0.060 0.000 1.051 168 T CB 0.108 69.005 68.868 0.048 0.000 0.959 168 T HN 0.064 nan 8.240 nan 0.000 0.525 169 R N -0.584 119.945 120.500 0.048 0.000 2.740 169 R HA 0.711 5.051 4.340 0.001 0.000 0.282 169 R C -1.430 174.896 176.300 0.044 0.000 0.969 169 R CA -0.796 55.333 56.100 0.048 0.000 0.918 169 R CB 1.901 32.229 30.300 0.046 0.000 1.175 169 R HN 0.202 nan 8.270 nan 0.000 0.464 170 C N 1.964 121.298 119.300 0.056 0.000 2.563 170 C HA 0.299 4.759 4.460 0.001 0.000 0.314 170 C C -0.737 174.310 174.990 0.095 0.000 1.199 170 C CA -0.192 58.865 59.018 0.065 0.000 1.564 170 C CB 0.479 28.267 27.740 0.081 0.000 2.173 170 C HN 0.989 nan 8.230 nan 0.000 0.485 171 D N 3.426 123.916 120.400 0.149 0.000 2.689 171 D HA -0.135 4.506 4.640 0.001 0.000 0.237 171 D C 1.053 177.449 176.300 0.159 0.000 1.148 171 D CA 0.996 55.132 54.000 0.227 0.000 0.656 171 D CB -1.103 39.796 40.800 0.165 0.000 1.050 171 D HN 0.452 nan 8.370 nan 0.000 0.426 172 V N -0.327 119.672 119.914 0.142 0.000 2.270 172 V HA -0.184 3.936 4.120 0.001 0.000 0.245 172 V C 1.294 177.465 176.094 0.129 0.000 1.043 172 V CA 2.132 64.502 62.300 0.118 0.000 1.014 172 V CB -0.037 31.850 31.823 0.107 0.000 0.645 172 V HN 0.330 nan 8.190 nan 0.000 0.447 173 D N -2.073 118.430 120.400 0.173 0.000 2.714 173 D HA 0.257 4.897 4.640 0.001 0.000 0.264 173 D C 0.750 177.153 176.300 0.171 0.000 1.231 173 D CA -0.137 53.958 54.000 0.158 0.000 0.802 173 D CB -0.011 40.890 40.800 0.169 0.000 1.319 173 D HN 0.155 nan 8.370 nan 0.000 0.528 174 I N 1.479 122.122 120.570 0.121 0.000 2.127 174 I HA -0.107 4.064 4.170 0.001 0.000 0.241 174 I C -0.530 175.587 176.117 0.000 0.000 1.075 174 I CA 0.926 62.246 61.300 0.033 0.000 1.334 174 I CB -0.821 37.140 38.000 -0.065 0.000 1.040 174 I HN 0.305 nan 8.210 nan 0.000 0.405 175 P HA -0.140 nan 4.420 nan 0.000 0.216 175 P C 1.592 178.921 177.300 0.048 0.000 1.150 175 P CA 1.972 65.075 63.100 0.005 0.000 0.837 175 P CB -0.290 31.415 31.700 0.009 0.000 0.786 176 G N 0.335 109.193 108.800 0.097 0.000 2.408 176 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 176 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 176 G C 1.164 176.209 174.900 0.241 0.000 1.150 176 G CA 0.686 45.875 45.100 0.147 0.000 0.776 176 G HN 0.164 nan 8.290 nan 0.000 0.542 177 D N 0.725 121.297 120.400 0.286 0.000 2.144 177 D HA -0.063 4.578 4.640 0.001 0.000 0.199 177 D C 2.478 178.918 176.300 0.233 0.000 0.984 177 D CA 0.467 54.712 54.000 0.408 0.000 0.834 177 D CB -0.134 40.787 40.800 0.201 0.000 0.955 177 D HN 0.379 nan 8.370 nan 0.000 0.465 178 I N 1.060 121.647 120.570 0.029 0.000 2.315 178 I HA -0.191 3.980 4.170 0.001 0.000 0.248 178 I C 2.449 178.574 176.117 0.014 0.000 1.117 178 I CA 0.758 62.006 61.300 -0.086 0.000 1.404 178 I CB -0.165 37.743 38.000 -0.154 0.000 1.071 178 I HN -0.083 nan 8.210 nan 0.000 0.419 179 A N 0.971 123.831 122.820 0.067 0.000 1.902 179 A HA -0.230 4.091 4.320 0.001 0.000 0.217 179 A C 2.295 179.957 177.584 0.131 0.000 1.181 179 A CA 1.674 53.759 52.037 0.080 0.000 0.623 179 A CB -0.418 18.627 19.000 0.074 0.000 0.818 179 A HN 0.295 nan 8.150 nan 0.000 0.443 180 K N -0.287 120.245 120.400 0.220 0.000 2.057 180 K HA -0.047 4.273 4.320 0.001 0.000 0.207 180 K C 2.276 179.060 176.600 0.306 0.000 1.049 180 K CA 1.201 57.651 56.287 0.272 0.000 0.931 180 K CB -0.329 32.411 32.500 0.400 0.000 0.714 180 K HN 0.438 nan 8.250 nan 0.000 0.440 181 A N 1.385 124.409 122.820 0.339 0.000 1.933 181 A HA -0.188 4.132 4.320 0.001 0.000 0.218 181 A C 2.094 179.809 177.584 0.220 0.000 1.175 181 A CA 1.462 53.669 52.037 0.283 0.000 0.628 181 A CB -0.452 18.512 19.000 -0.060 0.000 0.814 181 A HN 0.232 nan 8.150 nan 0.000 0.444 182 R N -0.334 120.236 120.500 0.115 0.000 2.070 182 R HA -0.114 4.227 4.340 0.001 0.000 0.233 182 R C 2.275 178.640 176.300 0.109 0.000 1.137 182 R CA 1.532 57.687 56.100 0.093 0.000 0.945 182 R CB -0.421 29.904 30.300 0.042 0.000 0.845 182 R HN 0.421 nan 8.270 nan 0.000 0.430 183 A N 0.101 122.985 122.820 0.107 0.000 2.019 183 A HA -0.066 4.255 4.320 0.001 0.000 0.219 183 A C 2.186 179.825 177.584 0.092 0.000 1.164 183 A CA 1.341 53.430 52.037 0.086 0.000 0.644 183 A CB -0.238 18.807 19.000 0.074 0.000 0.805 183 A HN 0.254 nan 8.150 nan 0.000 0.449 184 V N -0.149 119.848 119.914 0.138 0.000 2.488 184 V HA -0.163 3.957 4.120 0.001 0.000 0.246 184 V C 2.613 178.764 176.094 0.095 0.000 1.046 184 V CA 2.071 64.446 62.300 0.124 0.000 1.053 184 V CB -0.698 31.232 31.823 0.178 0.000 0.679 184 V HN 0.652 nan 8.190 nan 0.000 0.458 185 R N 0.942 121.525 120.500 0.139 0.000 2.073 185 R HA -0.151 4.189 4.340 0.001 0.000 0.234 185 R C 2.129 178.457 176.300 0.046 0.000 1.134 185 R CA 1.754 57.903 56.100 0.081 0.000 0.952 185 R CB -0.651 29.739 30.300 0.150 0.000 0.850 185 R HN 0.423 nan 8.270 nan 0.000 0.433 186 E N 0.427 120.660 120.200 0.054 0.000 2.085 186 E HA -0.193 4.158 4.350 0.001 0.000 0.194 186 E C 1.953 178.568 176.600 0.025 0.000 0.994 186 E CA 1.378 57.798 56.400 0.034 0.000 0.801 186 E CB -0.471 29.250 29.700 0.034 0.000 0.743 186 E HN 0.338 nan 8.360 nan 0.000 0.453 187 L N 0.427 121.668 121.223 0.029 0.000 2.017 187 L HA -0.121 4.220 4.340 0.001 0.000 0.208 187 L C 2.177 179.053 176.870 0.010 0.000 1.073 187 L CA 1.499 56.351 54.840 0.020 0.000 0.745 187 L CB -0.274 41.799 42.059 0.024 0.000 0.894 187 L HN 0.048 nan 8.230 nan 0.000 0.432 188 L N -0.367 120.859 121.223 0.004 0.000 2.492 188 L HA 0.285 4.625 4.340 0.001 0.000 0.223 188 L C 1.083 177.944 176.870 -0.015 0.000 1.132 188 L CA 0.221 55.054 54.840 -0.011 0.000 0.850 188 L CB -0.982 41.059 42.059 -0.031 0.000 0.966 188 L HN 0.549 nan 8.230 nan 0.000 0.454 189 G N 0.528 109.323 108.800 -0.008 0.000 2.758 189 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 189 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 189 G C -2.090 172.800 174.900 -0.017 0.000 1.389 189 G CA -0.337 44.758 45.100 -0.009 0.000 0.845 189 G HN 0.041 nan 8.290 nan 0.000 0.572 190 P HA 0.070 nan 4.420 nan 0.000 0.229 190 P C 0.581 177.868 177.300 -0.022 0.000 1.160 190 P CA 1.438 64.530 63.100 -0.014 0.000 0.777 190 P CB 0.257 31.953 31.700 -0.006 0.000 0.814 191 D N -0.432 119.954 120.400 -0.023 0.000 2.392 191 D HA 0.140 4.780 4.640 0.001 0.000 0.206 191 D C 0.906 177.186 176.300 -0.034 0.000 1.046 191 D CA 0.042 54.028 54.000 -0.023 0.000 0.865 191 D CB 0.038 40.829 40.800 -0.015 0.000 0.969 191 D HN 0.051 nan 8.370 nan 0.000 0.509 192 A N 1.019 123.812 122.820 -0.046 0.000 2.565 192 A HA 0.128 4.449 4.320 0.001 0.000 0.237 192 A C 0.442 177.972 177.584 -0.092 0.000 1.053 192 A CA 0.095 52.095 52.037 -0.062 0.000 0.755 192 A CB 0.381 19.338 19.000 -0.072 0.000 0.980 192 A HN -0.020 nan 8.150 nan 0.000 0.506 193 V N 4.700 124.573 119.914 -0.068 0.000 2.389 193 V HA 0.303 4.423 4.120 0.001 0.000 0.264 193 V C 0.116 176.124 176.094 -0.143 0.000 1.049 193 V CA 0.289 62.553 62.300 -0.059 0.000 0.932 193 V CB -0.128 31.710 31.823 0.024 0.000 1.011 193 V HN 0.600 nan 8.190 nan 0.000 0.475 194 I N 4.011 124.391 120.570 -0.317 0.000 2.498 194 I HA 0.757 4.927 4.170 0.001 0.000 0.290 194 I C 0.529 176.266 176.117 -0.633 0.000 1.032 194 I CA -0.541 60.422 61.300 -0.562 0.000 1.073 194 I CB 2.079 39.494 38.000 -0.975 0.000 1.251 194 I HN 0.614 nan 8.210 nan 0.000 0.426 195 G N 4.001 112.350 108.800 -0.752 0.000 2.454 195 G HA2 0.719 4.679 3.960 0.001 0.000 0.329 195 G HA3 0.719 4.679 3.960 0.001 0.000 0.329 195 G C -1.883 172.855 174.900 -0.270 0.000 1.177 195 G CA -0.428 43.980 45.100 -1.153 0.000 0.951 195 G HN 0.443 nan 8.290 nan 0.000 0.485 196 F N 1.348 121.137 119.950 -0.268 0.000 2.539 196 F HA 0.446 4.974 4.527 0.001 0.000 0.328 196 F C -1.272 174.586 175.800 0.097 0.000 1.148 196 F CA -1.213 56.798 58.000 0.018 0.000 0.940 196 F CB 2.400 41.339 39.000 -0.101 0.000 1.194 196 F HN 0.343 nan 8.300 nan 0.000 0.438 197 D N 4.718 125.102 120.400 -0.027 0.000 2.427 197 D HA 0.414 5.054 4.640 0.001 0.000 0.226 197 D C 0.549 176.884 176.300 0.059 0.000 1.076 197 D CA 0.007 54.077 54.000 0.116 0.000 0.849 197 D CB 1.924 42.804 40.800 0.135 0.000 1.052 197 D HN 0.675 nan 8.370 nan 0.000 0.515 198 A N 3.893 126.834 122.820 0.202 0.000 2.168 198 A HA -0.062 4.259 4.320 0.001 0.000 0.215 198 A C 0.946 178.506 177.584 -0.040 0.000 1.152 198 A CA 0.242 52.339 52.037 0.100 0.000 0.716 198 A CB -0.776 18.327 19.000 0.171 0.000 0.794 198 A HN 0.834 nan 8.150 nan 0.000 0.465 199 N N -0.075 118.635 118.700 0.017 0.000 2.698 199 N HA -0.269 4.471 4.740 0.001 0.000 0.258 199 N C -0.238 175.231 175.510 -0.069 0.000 0.978 199 N CA 0.704 53.753 53.050 -0.002 0.000 0.777 199 N CB -1.563 36.951 38.487 0.046 0.000 0.907 199 N HN 0.773 nan 8.380 nan 0.000 0.543 200 N N -4.085 114.547 118.700 -0.114 0.000 2.818 200 N HA -0.184 4.556 4.740 0.001 0.000 0.250 200 N C 1.008 176.404 175.510 -0.191 0.000 1.108 200 N CA 0.653 53.616 53.050 -0.145 0.000 0.745 200 N CB -1.241 37.168 38.487 -0.129 0.000 1.104 200 N HN 0.636 nan 8.380 nan 0.000 0.557 201 G N -1.705 106.881 108.800 -0.356 0.000 2.650 201 G HA2 0.051 4.012 3.960 0.001 0.000 0.214 201 G HA3 0.051 4.012 3.960 0.001 0.000 0.214 201 G C -0.191 174.398 174.900 -0.518 0.000 1.136 201 G CA 0.690 45.471 45.100 -0.531 0.000 0.789 201 G HN 0.361 nan 8.290 nan 0.000 0.536 202 Y N 0.131 120.436 120.300 0.007 0.000 2.536 202 Y HA 0.526 5.077 4.550 0.001 0.000 0.347 202 Y C 0.622 176.529 175.900 0.011 0.000 1.000 202 Y CA -1.936 56.171 58.100 0.010 0.000 1.051 202 Y CB 1.375 39.843 38.460 0.014 0.000 1.259 202 Y HN 0.037 nan 8.280 nan 0.000 0.468 203 S N -0.354 115.467 115.700 0.202 0.000 2.608 203 S HA 0.174 4.645 4.470 0.001 0.000 0.261 203 S C 1.027 175.676 174.600 0.082 0.000 1.314 203 S CA -0.517 57.749 58.200 0.110 0.000 0.992 203 S CB 0.718 63.963 63.200 0.075 0.000 0.935 203 S HN 0.484 nan 8.310 nan 0.000 0.564 204 V N 2.103 122.035 119.914 0.031 0.000 2.252 204 V HA -0.153 3.968 4.120 0.001 0.000 0.249 204 V C 2.790 178.886 176.094 0.003 0.000 1.056 204 V CA 2.501 64.807 62.300 0.010 0.000 1.022 204 V CB -1.869 29.944 31.823 -0.016 0.000 0.641 204 V HN 1.071 nan 8.190 nan 0.000 0.445 205 G N -0.478 108.319 108.800 -0.005 0.000 2.422 205 G HA2 -0.120 3.840 3.960 0.001 0.000 0.218 205 G HA3 -0.120 3.840 3.960 0.001 0.000 0.218 205 G C 1.569 176.442 174.900 -0.046 0.000 1.146 205 G CA 0.932 46.018 45.100 -0.023 0.000 0.769 205 G HN 0.614 nan 8.290 nan 0.000 0.547 206 G N 0.937 109.719 108.800 -0.030 0.000 2.394 206 G HA2 0.126 4.087 3.960 0.001 0.000 0.215 206 G HA3 0.126 4.087 3.960 0.001 0.000 0.215 206 G C 2.039 176.788 174.900 -0.252 0.000 1.165 206 G CA 1.357 46.391 45.100 -0.110 0.000 0.784 206 G HN 0.582 nan 8.290 nan 0.000 0.535 207 A N 0.828 123.610 122.820 -0.062 0.000 1.902 207 A HA 0.027 4.348 4.320 0.001 0.000 0.217 207 A C 2.381 179.994 177.584 0.049 0.000 1.181 207 A CA 1.288 53.349 52.037 0.040 0.000 0.623 207 A CB -0.364 18.699 19.000 0.104 0.000 0.818 207 A HN 0.374 nan 8.150 nan 0.000 0.443 208 I N -1.250 119.311 120.570 -0.015 0.000 2.252 208 I HA -0.228 3.942 4.170 0.001 0.000 0.245 208 I C 2.709 178.753 176.117 -0.122 0.000 1.102 208 I CA 1.502 62.779 61.300 -0.037 0.000 1.385 208 I CB -0.295 37.685 38.000 -0.033 0.000 1.064 208 I HN 0.344 nan 8.210 nan 0.000 0.414 209 R N 0.658 121.059 120.500 -0.165 0.000 2.073 209 R HA -0.150 4.190 4.340 0.001 0.000 0.234 209 R C 2.296 178.404 176.300 -0.320 0.000 1.134 209 R CA 1.592 57.565 56.100 -0.211 0.000 0.952 209 R CB -0.126 30.056 30.300 -0.196 0.000 0.850 209 R HN 0.165 nan 8.270 nan 0.000 0.433 210 V N 0.009 119.651 119.914 -0.453 0.000 2.307 210 V HA -0.129 3.992 4.120 0.001 0.000 0.245 210 V C 2.401 178.038 176.094 -0.762 0.000 1.045 210 V CA 2.004 63.901 62.300 -0.673 0.000 1.024 210 V CB -0.886 30.378 31.823 -0.931 0.000 0.651 210 V HN 0.650 nan 8.190 nan 0.000 0.449 211 G N 0.116 108.530 108.800 -0.644 0.000 2.469 211 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 211 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 211 G C 1.706 176.361 174.900 -0.408 0.000 1.150 211 G CA 0.597 45.321 45.100 -0.627 0.000 0.763 211 G HN 0.318 nan 8.290 nan 0.000 0.561 212 R N 0.711 121.039 120.500 -0.286 0.000 2.096 212 R HA 0.049 4.390 4.340 0.001 0.000 0.235 212 R C 2.909 179.066 176.300 -0.239 0.000 1.127 212 R CA 1.263 57.238 56.100 -0.208 0.000 0.968 212 R CB -1.081 29.127 30.300 -0.153 0.000 0.861 212 R HN 0.373 nan 8.270 nan 0.000 0.440 213 A N 1.064 123.696 122.820 -0.314 0.000 1.930 213 A HA -0.048 4.272 4.320 0.001 0.000 0.217 213 A C 2.360 179.723 177.584 -0.367 0.000 1.175 213 A CA 0.864 52.717 52.037 -0.307 0.000 0.627 213 A CB -0.445 18.356 19.000 -0.332 0.000 0.815 213 A HN 0.176 nan 8.150 nan 0.000 0.443 214 L N -0.847 120.047 121.223 -0.548 0.000 2.093 214 L HA -0.184 4.157 4.340 0.001 0.000 0.208 214 L C 2.507 179.221 176.870 -0.261 0.000 1.085 214 L CA 1.490 55.967 54.840 -0.605 0.000 0.755 214 L CB -0.572 40.934 42.059 -0.922 0.000 0.904 214 L HN 0.441 nan 8.230 nan 0.000 0.435 215 E N 0.119 120.187 120.200 -0.219 0.000 2.077 215 E HA -0.219 4.131 4.350 0.001 0.000 0.193 215 E C 1.724 178.286 176.600 -0.063 0.000 0.989 215 E CA 1.260 57.600 56.400 -0.099 0.000 0.800 215 E CB 0.009 29.653 29.700 -0.092 0.000 0.746 215 E HN 0.412 nan 8.360 nan 0.000 0.452 216 D N 0.241 120.586 120.400 -0.092 0.000 2.218 216 D HA -0.125 4.515 4.640 0.001 0.000 0.204 216 D C 1.462 177.746 176.300 -0.026 0.000 0.976 216 D CA 0.920 54.883 54.000 -0.062 0.000 0.853 216 D CB 0.077 40.829 40.800 -0.081 0.000 0.939 216 D HN 0.193 nan 8.370 nan 0.000 0.481 217 L N -0.927 120.290 121.223 -0.010 0.000 2.628 217 L HA 0.250 4.590 4.340 0.001 0.000 0.229 217 L C 1.344 178.315 176.870 0.168 0.000 1.137 217 L CA 0.143 55.034 54.840 0.086 0.000 0.909 217 L CB 0.275 42.403 42.059 0.116 0.000 1.137 217 L HN 0.049 nan 8.230 nan 0.000 0.470 218 G N -1.171 107.695 108.800 0.111 0.000 2.143 218 G HA2 -0.331 3.630 3.960 0.001 0.000 0.248 218 G HA3 -0.331 3.630 3.960 0.001 0.000 0.248 218 G C 0.031 174.988 174.900 0.094 0.000 0.991 218 G CA -0.375 44.770 45.100 0.076 0.000 0.689 218 G HN 0.182 nan 8.290 nan 0.000 0.522 219 Y N 0.672 120.935 120.300 -0.062 0.000 2.578 219 Y HA 0.352 4.902 4.550 0.001 0.000 0.339 219 Y C 1.933 177.832 175.900 -0.001 0.000 1.231 219 Y CA 0.938 59.003 58.100 -0.059 0.000 1.461 219 Y CB 1.064 39.452 38.460 -0.121 0.000 1.323 219 Y HN 0.087 nan 8.280 nan 0.000 0.590 220 S N 1.402 117.178 115.700 0.126 0.000 2.404 220 S HA 0.020 4.491 4.470 0.001 0.000 0.223 220 S C -0.443 174.403 174.600 0.410 0.000 1.040 220 S CA 0.614 58.960 58.200 0.243 0.000 0.957 220 S CB 0.061 63.454 63.200 0.322 0.000 0.826 220 S HN 0.711 nan 8.310 nan 0.000 0.491 221 W N -0.838 120.538 121.300 0.126 0.000 3.062 221 W HA 0.719 5.380 4.660 0.001 0.000 0.336 221 W C -1.875 174.835 176.519 0.319 0.000 1.224 221 W CA -1.287 56.159 57.345 0.168 0.000 1.159 221 W CB 0.588 30.101 29.460 0.088 0.000 1.454 221 W HN -0.126 nan 8.180 nan 0.000 0.569 222 F N 3.110 123.208 119.950 0.246 0.000 2.610 222 F HA 0.435 4.963 4.527 0.001 0.000 0.355 222 F C -0.823 175.112 175.800 0.225 0.000 1.140 222 F CA -1.927 56.159 58.000 0.142 0.000 1.037 222 F CB 1.312 40.346 39.000 0.056 0.000 1.287 222 F HN 0.604 nan 8.300 nan 0.000 0.457 223 E N 4.595 124.977 120.200 0.304 0.000 2.156 223 E HA 0.250 4.600 4.350 0.001 0.000 0.279 223 E C -0.354 176.252 176.600 0.009 0.000 0.965 223 E CA -0.199 56.327 56.400 0.209 0.000 0.789 223 E CB 0.683 30.585 29.700 0.336 0.000 1.098 223 E HN 0.660 nan 8.360 nan 0.000 0.397 224 E N 3.418 123.585 120.200 -0.056 0.000 2.197 224 E HA -0.178 4.173 4.350 0.001 0.000 0.184 224 E C -1.867 174.615 176.600 -0.196 0.000 1.439 224 E CA 0.037 56.373 56.400 -0.107 0.000 0.688 224 E CB -0.412 29.258 29.700 -0.051 0.000 1.090 224 E HN 0.559 nan 8.360 nan 0.000 0.341 225 P HA -0.115 nan 4.420 nan 0.000 0.218 225 P C 0.914 178.151 177.300 -0.104 0.000 1.149 225 P CA 1.385 64.262 63.100 -0.372 0.000 0.817 225 P CB 0.057 31.317 31.700 -0.734 0.000 0.785 226 V N -4.348 115.502 119.914 -0.107 0.000 3.166 226 V HA 0.436 4.556 4.120 0.001 0.000 0.317 226 V C 0.027 176.040 176.094 -0.136 0.000 1.136 226 V CA -1.264 61.005 62.300 -0.052 0.000 1.035 226 V CB 0.911 32.743 31.823 0.016 0.000 1.110 226 V HN -0.234 nan 8.190 nan 0.000 0.450 227 Q N 2.032 121.703 119.800 -0.214 0.000 2.283 227 Q HA 0.014 4.355 4.340 0.001 0.000 0.301 227 Q C 1.396 177.041 176.000 -0.591 0.000 1.063 227 Q CA 0.618 56.068 55.803 -0.589 0.000 0.952 227 Q CB 0.180 28.189 28.738 -1.216 0.000 1.166 227 Q HN 1.141 nan 8.270 nan 0.000 0.381 228 H N 3.137 121.886 119.070 -0.534 0.000 2.489 228 H HA -0.184 4.373 4.556 0.001 0.000 0.293 228 H C 0.883 176.076 175.328 -0.224 0.000 1.066 228 H CA 1.851 57.724 56.048 -0.293 0.000 1.305 228 H CB -0.064 29.590 29.762 -0.180 0.000 1.386 228 H HN 0.743 nan 8.280 nan 0.000 0.551 229 Y N -0.010 119.801 120.300 -0.815 0.000 2.546 229 Y HA 0.188 4.739 4.550 0.001 0.000 0.287 229 Y C 0.370 176.082 175.900 -0.314 0.000 1.158 229 Y CA -0.419 57.288 58.100 -0.656 0.000 1.307 229 Y CB -0.712 37.395 38.460 -0.588 0.000 1.036 229 Y HN 0.110 nan 8.280 nan 0.000 0.532 230 H N 1.091 120.087 119.070 -0.123 0.000 2.652 230 H HA 0.296 4.853 4.556 0.001 0.000 0.233 230 H C 1.220 176.513 175.328 -0.058 0.000 1.762 230 H CA -0.727 55.298 56.048 -0.037 0.000 1.285 230 H CB 0.401 30.134 29.762 -0.047 0.000 1.668 230 H HN 0.271 nan 8.280 nan 0.000 0.550 231 V N 1.239 121.188 119.914 0.058 0.000 2.295 231 V HA -0.202 3.919 4.120 0.001 0.000 0.246 231 V C 2.572 178.680 176.094 0.024 0.000 1.049 231 V CA 2.112 64.424 62.300 0.020 0.000 1.024 231 V CB -0.672 31.158 31.823 0.012 0.000 0.648 231 V HN 0.737 nan 8.190 nan 0.000 0.447 232 G N -0.014 108.806 108.800 0.034 0.000 2.553 232 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 232 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 232 G C 0.998 175.903 174.900 0.009 0.000 1.195 232 G CA 0.968 46.079 45.100 0.017 0.000 0.779 232 G HN 0.735 nan 8.290 nan 0.000 0.577 236 E N 0.871 121.069 120.200 -0.002 0.000 2.051 236 E HA -0.085 4.266 4.350 0.001 0.000 0.192 236 E C 2.378 178.979 176.600 0.002 0.000 0.991 236 E CA 1.789 58.188 56.400 -0.002 0.000 0.799 236 E CB -0.048 29.648 29.700 -0.007 0.000 0.748 236 E HN 0.215 nan 8.360 nan 0.000 0.449 237 V N 1.399 121.312 119.914 -0.000 0.000 2.343 237 V HA -0.272 3.848 4.120 0.001 0.000 0.247 237 V C 2.514 178.622 176.094 0.023 0.000 1.051 237 V CA 1.745 64.051 62.300 0.009 0.000 1.036 237 V CB -0.889 30.930 31.823 -0.007 0.000 0.654 237 V HN 0.463 nan 8.190 nan 0.000 0.451 238 A N -0.630 122.198 122.820 0.014 0.000 1.892 238 A HA -0.281 4.039 4.320 0.001 0.000 0.218 238 A C 2.167 179.770 177.584 0.031 0.000 1.188 238 A CA 1.906 53.959 52.037 0.028 0.000 0.631 238 A CB -0.483 18.527 19.000 0.017 0.000 0.822 238 A HN 0.533 nan 8.150 nan 0.000 0.447 239 Q N -0.842 118.970 119.800 0.019 0.000 2.311 239 Q HA -0.007 4.333 4.340 0.001 0.000 0.203 239 Q C 2.098 178.107 176.000 0.015 0.000 0.954 239 Q CA 0.926 56.738 55.803 0.016 0.000 0.885 239 Q CB -0.176 28.568 28.738 0.010 0.000 0.963 239 Q HN 0.708 nan 8.270 nan 0.000 0.471 240 R N -0.514 119.995 120.500 0.015 0.000 2.161 240 R HA 0.148 4.488 4.340 0.001 0.000 0.213 240 R C 0.655 176.963 176.300 0.013 0.000 1.055 240 R CA 0.208 56.314 56.100 0.010 0.000 0.996 240 R CB 0.251 30.555 30.300 0.005 0.000 0.901 240 R HN 0.108 nan 8.270 nan 0.000 0.456 241 L N 0.575 121.816 121.223 0.029 0.000 2.399 241 L HA 0.112 4.453 4.340 0.001 0.000 0.265 241 L C 0.569 177.459 176.870 0.034 0.000 1.089 241 L CA -0.524 54.337 54.840 0.035 0.000 0.802 241 L CB 1.217 43.322 42.059 0.078 0.000 1.180 241 L HN -0.024 nan 8.230 nan 0.000 0.454 242 D N 0.772 121.185 120.400 0.023 0.000 2.162 242 D HA 0.048 4.688 4.640 0.001 0.000 0.205 242 D C 0.744 177.073 176.300 0.049 0.000 0.964 242 D CA 0.585 54.601 54.000 0.026 0.000 0.847 242 D CB 0.245 41.051 40.800 0.010 0.000 0.988 242 D HN 0.328 nan 8.370 nan 0.000 0.480 243 I N 1.753 122.356 120.570 0.054 0.000 2.815 243 I HA -0.092 4.079 4.170 0.001 0.000 0.291 243 I C -0.203 176.007 176.117 0.155 0.000 1.209 243 I CA 0.374 61.733 61.300 0.099 0.000 1.431 243 I CB 0.635 38.676 38.000 0.068 0.000 1.351 243 I HN -0.166 nan 8.210 nan 0.000 0.585 244 T N 7.273 121.941 114.554 0.189 0.000 2.769 244 T HA 0.173 4.524 4.350 0.001 0.000 0.293 244 T C -0.041 174.808 174.700 0.249 0.000 0.931 244 T CA -0.404 61.806 62.100 0.184 0.000 1.139 244 T CB 0.308 69.275 68.868 0.164 0.000 0.881 244 T HN 0.327 nan 8.240 nan 0.000 0.532 245 V N 4.680 124.698 119.914 0.174 0.000 2.583 245 V HA 0.479 4.600 4.120 0.001 0.000 0.287 245 V C 0.530 176.689 176.094 0.107 0.000 1.051 245 V CA -0.352 62.029 62.300 0.135 0.000 1.010 245 V CB 1.329 33.177 31.823 0.042 0.000 0.988 245 V HN 1.056 nan 8.190 nan 0.000 0.478 246 S N 3.944 119.721 115.700 0.128 0.000 2.542 246 S HA 0.979 5.450 4.470 0.001 0.000 0.293 246 S C -0.648 173.983 174.600 0.052 0.000 1.089 246 S CA -0.047 58.209 58.200 0.094 0.000 0.961 246 S CB 2.339 65.621 63.200 0.137 0.000 1.062 246 S HN 1.519 nan 8.310 nan 0.000 0.483 247 A N 0.289 123.117 122.820 0.012 0.000 2.564 247 A HA 0.934 5.255 4.320 0.001 0.000 0.291 247 A C 0.323 177.882 177.584 -0.042 0.000 1.102 247 A CA -0.256 51.772 52.037 -0.016 0.000 0.660 247 A CB 0.305 19.288 19.000 -0.028 0.000 1.283 247 A HN 2.438 nan 8.150 nan 0.000 0.430 248 G N -0.618 108.135 108.800 -0.077 0.000 2.421 248 G HA2 -0.154 3.807 3.960 0.001 0.000 0.188 248 G HA3 -0.154 3.807 3.960 0.001 0.000 0.188 248 G C 0.728 175.512 174.900 -0.193 0.000 1.001 248 G CA 1.108 46.140 45.100 -0.112 0.000 0.693 248 G HN 1.425 nan 8.290 nan 0.000 0.479 249 E N 0.522 120.599 120.200 -0.205 0.000 2.265 249 E HA -0.093 4.258 4.350 0.001 0.000 0.196 249 E C 1.491 177.826 176.600 -0.441 0.000 0.996 249 E CA 1.197 57.406 56.400 -0.319 0.000 0.832 249 E CB -0.215 29.184 29.700 -0.502 0.000 0.756 249 E HN 0.576 nan 8.360 nan 0.000 0.491 250 Q N 1.096 120.624 119.800 -0.453 0.000 2.225 250 Q HA 0.179 4.519 4.340 0.001 0.000 0.259 250 Q C -0.710 174.835 176.000 -0.758 0.000 0.872 250 Q CA -0.060 55.343 55.803 -0.665 0.000 1.042 250 Q CB 1.267 29.636 28.738 -0.614 0.000 1.142 250 Q HN 0.058 nan 8.270 nan 0.000 0.463 251 T N -0.119 114.013 114.554 -0.703 0.000 2.797 251 T HA 0.316 4.666 4.350 0.001 0.000 0.279 251 T C -0.414 173.951 174.700 -0.557 0.000 0.991 251 T CA -0.368 61.445 62.100 -0.478 0.000 0.979 251 T CB 0.597 69.358 68.868 -0.179 0.000 0.943 251 T HN 0.178 nan 8.240 nan 0.000 0.444 252 Y N 0.971 121.294 120.300 0.038 0.000 2.527 252 Y HA 0.294 4.845 4.550 0.002 0.000 0.247 252 Y C 1.463 177.386 175.900 0.038 0.000 1.138 252 Y CA -0.657 57.462 58.100 0.032 0.000 1.228 252 Y CB 0.598 39.071 38.460 0.022 0.000 1.252 252 Y HN 0.706 nan 8.280 nan 0.000 0.531 253 T N -3.723 110.911 114.554 0.132 0.000 2.896 253 T HA 0.313 4.663 4.350 0.001 0.000 0.297 253 T C 0.385 175.132 174.700 0.078 0.000 1.108 253 T CA -0.746 61.415 62.100 0.102 0.000 1.004 253 T CB 1.605 70.526 68.868 0.087 0.000 1.159 253 T HN -0.030 nan 8.240 nan 0.000 0.499 254 L N 1.136 122.406 121.223 0.079 0.000 2.046 254 L HA -0.007 4.333 4.340 0.001 0.000 0.208 254 L C 2.552 179.458 176.870 0.060 0.000 1.077 254 L CA 2.021 56.905 54.840 0.075 0.000 0.747 254 L CB -0.927 41.179 42.059 0.079 0.000 0.896 254 L HN 0.808 nan 8.230 nan 0.000 0.432 255 Q N -0.414 119.421 119.800 0.058 0.000 2.119 255 Q HA -0.011 4.330 4.340 0.001 0.000 0.201 255 Q C 2.300 178.321 176.000 0.036 0.000 0.972 255 Q CA 1.694 57.525 55.803 0.047 0.000 0.847 255 Q CB -0.665 28.103 28.738 0.049 0.000 0.903 255 Q HN 0.618 nan 8.270 nan 0.000 0.433 256 A N 0.165 123.010 122.820 0.042 0.000 1.969 256 A HA -0.124 4.197 4.320 0.001 0.000 0.218 256 A C 1.974 179.566 177.584 0.014 0.000 1.169 256 A CA 1.010 53.067 52.037 0.033 0.000 0.635 256 A CB -0.562 18.468 19.000 0.051 0.000 0.810 256 A HN 0.346 nan 8.150 nan 0.000 0.445 257 L N -0.006 121.229 121.223 0.019 0.000 2.046 257 L HA -0.137 4.204 4.340 0.001 0.000 0.208 257 L C 2.356 179.216 176.870 -0.017 0.000 1.077 257 L CA 2.276 57.123 54.840 0.012 0.000 0.747 257 L CB -0.460 41.626 42.059 0.046 0.000 0.896 257 L HN 0.354 nan 8.230 nan 0.000 0.432 258 K N -0.268 120.121 120.400 -0.018 0.000 2.063 258 K HA -0.222 4.099 4.320 0.001 0.000 0.208 258 K C 1.633 178.177 176.600 -0.093 0.000 1.048 258 K CA 2.056 58.299 56.287 -0.074 0.000 0.928 258 K CB -0.413 32.079 32.500 -0.014 0.000 0.713 258 K HN 0.394 nan 8.250 nan 0.000 0.442 259 D N 0.856 121.233 120.400 -0.039 0.000 2.144 259 D HA -0.136 4.504 4.640 0.001 0.000 0.200 259 D C 1.932 178.211 176.300 -0.035 0.000 0.978 259 D CA 0.488 54.471 54.000 -0.029 0.000 0.833 259 D CB -0.159 40.639 40.800 -0.003 0.000 0.961 259 D HN 0.125 nan 8.370 nan 0.000 0.470 260 L N 0.971 122.175 121.223 -0.032 0.000 2.012 260 L HA -0.139 4.202 4.340 0.001 0.000 0.210 260 L C 2.170 179.013 176.870 -0.045 0.000 1.073 260 L CA 1.379 56.202 54.840 -0.029 0.000 0.748 260 L CB -0.513 41.532 42.059 -0.023 0.000 0.891 260 L HN -0.015 nan 8.230 nan 0.000 0.431 261 I N -1.378 119.144 120.570 -0.079 0.000 2.163 261 I HA -0.326 3.845 4.170 0.001 0.000 0.243 261 I C 2.233 178.287 176.117 -0.106 0.000 1.085 261 I CA 1.013 62.244 61.300 -0.115 0.000 1.347 261 I CB -0.371 37.482 38.000 -0.246 0.000 1.044 261 I HN 0.249 nan 8.210 nan 0.000 0.408 262 L N 0.659 121.812 121.223 -0.116 0.000 2.131 262 L HA -0.188 4.152 4.340 0.001 0.000 0.210 262 L C 2.812 179.665 176.870 -0.027 0.000 1.092 262 L CA 2.040 56.843 54.840 -0.062 0.000 0.759 262 L CB -0.993 41.038 42.059 -0.047 0.000 0.903 262 L HN 0.372 nan 8.230 nan 0.000 0.435 263 S N -1.261 114.424 115.700 -0.026 0.000 2.423 263 S HA 0.061 4.531 4.470 0.001 0.000 0.231 263 S C 1.605 176.201 174.600 -0.008 0.000 1.014 263 S CA 0.966 59.159 58.200 -0.012 0.000 0.965 263 S CB -0.105 63.090 63.200 -0.009 0.000 0.785 263 S HN 0.521 nan 8.310 nan 0.000 0.495 264 G N -0.334 108.459 108.800 -0.011 0.000 2.370 264 G HA2 -0.075 3.885 3.960 0.001 0.000 0.174 264 G HA3 -0.075 3.885 3.960 0.001 0.000 0.174 264 G C -0.144 174.757 174.900 0.002 0.000 1.002 264 G CA -0.227 44.872 45.100 -0.002 0.000 0.730 264 G HN 0.554 nan 8.290 nan 0.000 0.497 265 V N 2.552 122.464 119.914 -0.004 0.000 2.637 265 V HA 0.604 4.725 4.120 0.001 0.000 0.296 265 V C 0.751 176.850 176.094 0.009 0.000 1.046 265 V CA -0.169 62.133 62.300 0.002 0.000 1.066 265 V CB 1.171 32.991 31.823 -0.005 0.000 0.968 265 V HN 0.337 nan 8.190 nan 0.000 0.483 269 Q N 2.182 121.904 119.800 -0.131 0.000 2.563 269 Q HA 0.366 4.707 4.340 0.001 0.000 0.367 269 Q C -2.762 173.161 176.000 -0.129 0.000 0.845 269 Q CA -1.605 54.098 55.803 -0.167 0.000 1.077 269 Q CB 1.672 30.380 28.738 -0.050 0.000 1.409 269 Q HN 0.735 nan 8.270 nan 0.000 0.396 270 P HA -0.022 nan 4.420 nan 0.000 0.270 270 P C -0.538 176.744 177.300 -0.030 0.000 1.223 270 P CA 0.149 63.208 63.100 -0.068 0.000 0.785 270 P CB 0.944 32.660 31.700 0.027 0.000 0.923 271 D N 0.974 121.393 120.400 0.031 0.000 2.375 271 D HA 0.173 4.813 4.640 0.001 0.000 0.247 271 D C 0.852 177.216 176.300 0.106 0.000 1.061 271 D CA -0.737 53.326 54.000 0.105 0.000 0.834 271 D CB 1.254 42.176 40.800 0.202 0.000 1.247 271 D HN 0.220 nan 8.370 nan 0.000 0.489 272 I N 3.406 124.032 120.570 0.093 0.000 2.756 272 I HA -0.175 3.995 4.170 0.001 0.000 0.262 272 I C 1.558 177.738 176.117 0.105 0.000 1.225 272 I CA 0.884 62.240 61.300 0.094 0.000 1.472 272 I CB 0.394 38.435 38.000 0.068 0.000 1.094 272 I HN 0.390 nan 8.210 nan 0.000 0.454 273 V N -3.281 116.700 119.914 0.113 0.000 3.578 273 V HA 0.239 4.360 4.120 0.001 0.000 0.290 273 V C 0.947 177.110 176.094 0.115 0.000 1.376 273 V CA -0.217 62.149 62.300 0.111 0.000 1.083 273 V CB -0.718 31.165 31.823 0.100 0.000 0.911 273 V HN 0.071 nan 8.190 nan 0.000 0.433 277 G N 0.537 109.411 108.800 0.124 0.000 2.601 277 G HA2 -0.236 3.725 3.960 0.001 0.000 0.252 277 G HA3 -0.236 3.725 3.960 0.001 0.000 0.252 277 G C 1.065 175.994 174.900 0.048 0.000 1.294 277 G CA 0.319 45.484 45.100 0.107 0.000 0.912 277 G HN 0.863 nan 8.290 nan 0.000 0.574 278 I N 0.464 121.002 120.570 -0.054 0.000 2.142 278 I HA -0.156 4.015 4.170 0.001 0.000 0.240 278 I C 3.163 179.182 176.117 -0.164 0.000 1.078 278 I CA 2.470 63.599 61.300 -0.285 0.000 1.343 278 I CB -0.700 36.787 38.000 -0.855 0.000 1.046 278 I HN 0.683 nan 8.210 nan 0.000 0.405 279 T N 0.557 115.153 114.554 0.070 0.000 2.665 279 T HA -0.114 4.236 4.350 0.001 0.000 0.268 279 T C 1.145 175.936 174.700 0.152 0.000 1.035 279 T CA 1.277 63.529 62.100 0.253 0.000 1.151 279 T CB -0.904 68.247 68.868 0.471 0.000 0.862 279 T HN 0.549 nan 8.240 nan 0.000 0.438 284 C N 1.487 120.780 119.300 -0.012 0.000 2.429 284 C HA -0.006 4.455 4.460 0.001 0.000 0.277 284 C C 2.695 177.506 174.990 -0.298 0.000 1.262 284 C CA 1.456 60.472 59.018 -0.004 0.000 1.733 284 C CB -0.937 26.933 27.740 0.218 0.000 2.010 284 C HN 0.673 nan 8.230 nan 0.000 0.483 285 A N 0.695 123.101 122.820 -0.690 0.000 1.902 285 A HA 0.026 4.347 4.320 0.001 0.000 0.217 285 A C 2.372 179.739 177.584 -0.362 0.000 1.181 285 A CA 2.139 53.583 52.037 -0.988 0.000 0.623 285 A CB -0.893 17.601 19.000 -0.844 0.000 0.818 285 A HN 0.578 nan 8.150 nan 0.000 0.443 286 A N -0.616 122.096 122.820 -0.180 0.000 1.933 286 A HA -0.016 4.304 4.320 0.001 0.000 0.218 286 A C 2.131 179.733 177.584 0.029 0.000 1.175 286 A CA 1.708 53.727 52.037 -0.030 0.000 0.628 286 A CB -0.578 18.418 19.000 -0.006 0.000 0.814 286 A HN 0.703 nan 8.150 nan 0.000 0.444 287 L N -0.264 120.974 121.223 0.024 0.000 2.056 287 L HA -0.023 4.317 4.340 0.001 0.000 0.207 287 L C 2.644 179.610 176.870 0.161 0.000 1.078 287 L CA 2.138 57.046 54.840 0.114 0.000 0.749 287 L CB -0.788 41.339 42.059 0.113 0.000 0.901 287 L HN 0.330 nan 8.230 nan 0.000 0.433 288 A N -1.236 121.634 122.820 0.084 0.000 1.877 288 A HA -0.318 4.002 4.320 0.001 0.000 0.216 288 A C 2.316 179.990 177.584 0.149 0.000 1.186 288 A CA 1.899 54.014 52.037 0.130 0.000 0.620 288 A CB -1.111 17.968 19.000 0.132 0.000 0.822 288 A HN 0.711 nan 8.150 nan 0.000 0.443 289 H N -0.166 118.903 119.070 -0.003 0.000 2.457 289 H HA 0.153 4.710 4.556 0.001 0.000 0.294 289 H C 2.039 177.369 175.328 0.003 0.000 1.064 289 H CA 1.339 57.387 56.048 0.000 0.000 1.330 289 H CB -0.189 29.545 29.762 -0.048 0.000 1.395 289 H HN 0.389 nan 8.280 nan 0.000 0.541 290 A N -0.553 122.244 122.820 -0.039 0.000 1.968 290 A HA -0.116 4.205 4.320 0.001 0.000 0.217 290 A C 1.692 179.125 177.584 -0.252 0.000 1.169 290 A CA 1.373 53.305 52.037 -0.175 0.000 0.638 290 A CB -0.356 18.560 19.000 -0.139 0.000 0.812 290 A HN 0.599 nan 8.150 nan 0.000 0.446 291 H N -1.478 117.570 119.070 -0.037 0.000 2.575 291 H HA 0.227 4.784 4.556 0.001 0.000 0.267 291 H C 1.400 176.716 175.328 -0.020 0.000 0.966 291 H CA 0.605 56.642 56.048 -0.020 0.000 1.165 291 H CB 0.320 30.085 29.762 0.005 0.000 1.433 291 H HN 0.607 nan 8.280 nan 0.000 0.544 292 G N 1.867 110.703 108.800 0.061 0.000 2.212 292 G HA2 -0.250 3.711 3.960 0.001 0.000 0.255 292 G HA3 -0.250 3.711 3.960 0.001 0.000 0.255 292 G C 0.346 175.291 174.900 0.075 0.000 1.062 292 G CA 0.485 45.612 45.100 0.045 0.000 0.815 292 G HN 0.423 nan 8.290 nan 0.000 0.497 293 V N -3.336 116.642 119.914 0.107 0.000 2.769 293 V HA 0.863 4.984 4.120 0.001 0.000 0.312 293 V C 0.356 176.516 176.094 0.110 0.000 1.058 293 V CA -1.381 60.974 62.300 0.092 0.000 0.952 293 V CB 1.845 33.720 31.823 0.087 0.000 1.019 293 V HN 0.327 nan 8.190 nan 0.000 0.445 294 E N 2.030 122.273 120.200 0.071 0.000 2.383 294 E HA 0.322 4.672 4.350 0.001 0.000 0.264 294 E C -1.405 175.274 176.600 0.131 0.000 1.050 294 E CA -0.025 56.414 56.400 0.066 0.000 0.896 294 E CB 1.171 30.854 29.700 -0.029 0.000 0.982 294 E HN 0.658 nan 8.360 nan 0.000 0.424 295 F N 3.133 123.063 119.950 -0.033 0.000 2.403 295 F HA 0.333 4.861 4.527 0.001 0.000 0.355 295 F C -1.112 174.657 175.800 -0.052 0.000 1.119 295 F CA -0.726 57.258 58.000 -0.027 0.000 1.007 295 F CB 0.930 39.927 39.000 -0.004 0.000 1.194 295 F HN 0.117 nan 8.300 nan 0.000 0.443 296 V N 7.804 127.454 119.914 -0.439 0.000 2.558 296 V HA 0.279 4.399 4.120 0.001 0.000 0.261 296 V C -2.403 173.482 176.094 -0.347 0.000 0.958 296 V CA -1.527 60.574 62.300 -0.331 0.000 0.852 296 V CB 0.963 32.596 31.823 -0.317 0.000 1.067 296 V HN 0.574 nan 8.190 nan 0.000 0.468 297 P HA 0.125 nan 4.420 nan 0.000 0.269 297 P C -0.402 176.854 177.300 -0.072 0.000 1.209 297 P CA 0.063 62.973 63.100 -0.315 0.000 0.776 297 P CB 0.350 31.884 31.700 -0.277 0.000 0.876 298 H N 2.253 121.264 119.070 -0.098 0.000 2.646 298 H HA 0.395 4.951 4.556 0.001 0.000 0.325 298 H C -0.497 174.823 175.328 -0.012 0.000 1.075 298 H CA 0.214 56.253 56.048 -0.014 0.000 1.421 298 H CB 0.587 30.343 29.762 -0.010 0.000 1.461 298 H HN 0.115 nan 8.280 nan 0.000 0.525 299 Q N 3.254 122.808 119.800 -0.410 0.000 2.280 299 Q HA 0.199 4.539 4.340 0.001 0.000 0.259 299 Q C -0.576 175.241 176.000 -0.306 0.000 0.964 299 Q CA -0.281 55.366 55.803 -0.260 0.000 0.844 299 Q CB 1.328 30.000 28.738 -0.110 0.000 1.334 299 Q HN 0.832 nan 8.270 nan 0.000 0.423 300 T N -0.203 114.230 114.554 -0.201 0.000 3.040 300 T HA 0.311 4.662 4.350 0.001 0.000 0.266 300 T C 0.072 174.777 174.700 0.008 0.000 1.005 300 T CA -0.235 61.806 62.100 -0.098 0.000 0.906 300 T CB 0.313 69.161 68.868 -0.032 0.000 1.082 300 T HN 0.380 nan 8.240 nan 0.000 0.531 301 Q N 2.212 122.032 119.800 0.034 0.000 2.271 301 Q HA 0.358 4.698 4.340 0.001 0.000 0.258 301 Q C -2.189 173.870 176.000 0.098 0.000 0.936 301 Q CA -2.718 53.140 55.803 0.091 0.000 0.909 301 Q CB 2.133 30.940 28.738 0.115 0.000 1.253 301 Q HN 0.113 nan 8.270 nan 0.000 0.440 302 P HA 0.027 nan 4.420 nan 0.000 0.240 302 P C 0.382 177.729 177.300 0.079 0.000 1.190 302 P CA 0.544 63.680 63.100 0.059 0.000 0.781 302 P CB 0.680 32.478 31.700 0.163 0.000 0.931 303 G N 0.183 109.051 108.800 0.112 0.000 2.968 303 G HA2 0.134 4.094 3.960 0.001 0.000 0.206 303 G HA3 0.134 4.094 3.960 0.001 0.000 0.206 303 G C 1.240 176.035 174.900 -0.176 0.000 2.051 303 G CA 0.059 44.991 45.100 -0.280 0.000 0.773 303 G HN -0.103 nan 8.290 nan 0.000 0.741 304 V N 1.849 121.584 119.914 -0.297 0.000 2.255 304 V HA -0.104 4.017 4.120 0.001 0.000 0.247 304 V C 3.199 179.377 176.094 0.140 0.000 1.051 304 V CA 2.548 64.813 62.300 -0.060 0.000 1.018 304 V CB -1.281 30.641 31.823 0.165 0.000 0.641 304 V HN 0.601 nan 8.190 nan 0.000 0.445 305 G N -0.861 108.044 108.800 0.176 0.000 2.469 305 G HA2 -0.393 3.567 3.960 0.001 0.000 0.219 305 G HA3 -0.393 3.567 3.960 0.001 0.000 0.219 305 G C 1.435 176.397 174.900 0.103 0.000 1.150 305 G CA 1.555 46.738 45.100 0.137 0.000 0.763 305 G HN 0.714 nan 8.290 nan 0.000 0.561 306 H N -0.233 118.845 119.070 0.014 0.000 2.321 306 H HA -0.014 4.543 4.556 0.001 0.000 0.300 306 H C 2.229 177.484 175.328 -0.121 0.000 1.087 306 H CA 1.752 57.728 56.048 -0.120 0.000 1.319 306 H CB -0.385 29.248 29.762 -0.214 0.000 1.379 306 H HN 0.370 nan 8.280 nan 0.000 0.501 307 F N 0.296 120.132 119.950 -0.190 0.000 2.134 307 F HA -0.118 4.410 4.527 0.001 0.000 0.299 307 F C 2.824 178.623 175.800 -0.002 0.000 1.097 307 F CA 0.961 58.881 58.000 -0.132 0.000 1.264 307 F CB -0.558 38.432 39.000 -0.015 0.000 1.001 307 F HN 0.374 nan 8.300 nan 0.000 0.479 308 A N 0.102 123.019 122.820 0.162 0.000 1.877 308 A HA -0.272 4.048 4.320 0.001 0.000 0.216 308 A C 1.946 179.542 177.584 0.021 0.000 1.186 308 A CA 2.133 54.221 52.037 0.085 0.000 0.620 308 A CB -1.067 17.971 19.000 0.062 0.000 0.822 308 A HN 0.414 nan 8.150 nan 0.000 0.443 309 N N 0.572 119.243 118.700 -0.048 0.000 2.061 309 N HA -0.180 4.561 4.740 0.001 0.000 0.193 309 N C 1.629 177.054 175.510 -0.141 0.000 1.030 309 N CA 2.239 55.232 53.050 -0.095 0.000 0.856 309 N CB -0.473 37.927 38.487 -0.145 0.000 1.023 309 N HN 0.678 nan 8.380 nan 0.000 0.424 310 I N -3.231 117.162 120.570 -0.295 0.000 2.617 310 I HA -0.097 4.074 4.170 0.001 0.000 0.256 310 I C 1.750 177.738 176.117 -0.216 0.000 1.167 310 I CA 1.029 62.136 61.300 -0.321 0.000 1.469 310 I CB -0.596 37.069 38.000 -0.559 0.000 1.098 310 I HN 0.149 nan 8.210 nan 0.000 0.436 311 H N 1.599 120.600 119.070 -0.115 0.000 2.321 311 H HA -0.089 4.467 4.556 0.001 0.000 0.300 311 H C 2.638 177.953 175.328 -0.022 0.000 1.087 311 H CA 2.149 58.189 56.048 -0.013 0.000 1.319 311 H CB 0.018 29.792 29.762 0.021 0.000 1.379 311 H HN 0.297 nan 8.280 nan 0.000 0.501 312 V N 1.314 121.270 119.914 0.069 0.000 2.295 312 V HA -0.241 3.880 4.120 0.001 0.000 0.246 312 V C 2.827 178.959 176.094 0.064 0.000 1.049 312 V CA 1.433 63.758 62.300 0.042 0.000 1.024 312 V CB -0.592 31.260 31.823 0.048 0.000 0.648 312 V HN 0.254 nan 8.190 nan 0.000 0.447 313 L N 0.748 121.998 121.223 0.044 0.000 2.141 313 L HA -0.139 4.201 4.340 0.001 0.000 0.209 313 L C 2.686 179.576 176.870 0.035 0.000 1.094 313 L CA 1.600 56.470 54.840 0.050 0.000 0.763 313 L CB -0.669 41.398 42.059 0.014 0.000 0.908 313 L HN 0.564 nan 8.230 nan 0.000 0.437 314 S N -1.154 114.538 115.700 -0.014 0.000 2.419 314 S HA -0.199 4.272 4.470 0.001 0.000 0.233 314 S C 1.990 176.668 174.600 0.129 0.000 1.016 314 S CA 1.492 59.680 58.200 -0.021 0.000 0.974 314 S CB -0.905 62.165 63.200 -0.217 0.000 0.786 314 S HN 0.588 nan 8.310 nan 0.000 0.492 315 T N -0.816 113.825 114.554 0.145 0.000 3.085 315 T HA 0.229 4.579 4.350 0.001 0.000 0.263 315 T C 0.669 175.563 174.700 0.324 0.000 1.127 315 T CA -0.039 62.200 62.100 0.232 0.000 1.103 315 T CB -0.544 68.394 68.868 0.117 0.000 0.921 315 T HN 0.323 nan 8.240 nan 0.000 0.510 321 K N 2.255 122.556 120.400 -0.164 0.000 2.238 321 K HA 0.769 5.090 4.320 0.001 0.000 0.239 321 K C -2.803 173.739 176.600 -0.097 0.000 0.987 321 K CA -1.977 54.174 56.287 -0.226 0.000 0.857 321 K CB 1.174 33.361 32.500 -0.521 0.000 1.154 321 K HN 0.176 nan 8.250 nan 0.000 0.439 322 P HA 0.212 nan 4.420 nan 0.000 0.279 322 P C -0.563 176.887 177.300 0.251 0.000 1.282 322 P CA -0.708 62.456 63.100 0.106 0.000 0.788 322 P CB 0.408 32.187 31.700 0.132 0.000 1.139 323 V N 0.080 120.095 119.914 0.168 0.000 2.530 323 V HA 0.089 4.210 4.120 0.001 0.000 0.282 323 V C 0.742 176.813 176.094 -0.038 0.000 1.048 323 V CA -0.333 62.051 62.300 0.140 0.000 0.997 323 V CB 0.222 32.199 31.823 0.255 0.000 0.987 323 V HN 0.530 nan 8.190 nan 0.000 0.477 324 E N 3.241 123.300 120.200 -0.235 0.000 2.376 324 E HA 0.198 4.548 4.350 0.001 0.000 0.266 324 E C -0.968 175.429 176.600 -0.338 0.000 1.009 324 E CA -0.458 55.518 56.400 -0.708 0.000 0.902 324 E CB 0.743 30.205 29.700 -0.397 0.000 0.972 324 E HN 0.499 nan 8.360 nan 0.000 0.439 325 L N 5.191 126.182 121.223 -0.387 0.000 2.366 325 L HA 0.490 4.831 4.340 0.001 0.000 0.266 325 L C -0.568 176.244 176.870 -0.096 0.000 1.010 325 L CA -0.186 54.556 54.840 -0.163 0.000 0.879 325 L CB 0.768 42.743 42.059 -0.140 0.000 1.228 325 L HN 0.625 nan 8.230 nan 0.000 0.439 326 A N 3.028 125.831 122.820 -0.029 0.000 2.249 326 A HA 0.497 4.817 4.320 0.001 0.000 0.281 326 A C -0.322 177.368 177.584 0.177 0.000 1.127 326 A CA -0.504 51.558 52.037 0.043 0.000 0.833 326 A CB 0.103 19.105 19.000 0.003 0.000 1.140 326 A HN 0.746 nan 8.150 nan 0.000 0.502 327 D N 0.527 121.001 120.400 0.124 0.000 2.423 327 D HA 0.372 5.012 4.640 0.001 0.000 0.238 327 D C 0.178 176.525 176.300 0.079 0.000 1.142 327 D CA 0.382 54.446 54.000 0.106 0.000 0.884 327 D CB 0.202 41.026 40.800 0.041 0.000 1.199 327 D HN 0.413 nan 8.370 nan 0.000 0.438 328 R N 1.090 121.567 120.500 -0.040 0.000 3.525 328 R HA -0.156 4.184 4.340 0.001 0.000 0.276 328 R C 0.800 177.049 176.300 -0.084 0.000 1.116 328 R CA 0.265 56.280 56.100 -0.141 0.000 0.745 328 R CB -2.016 28.243 30.300 -0.067 0.000 1.185 328 R HN 0.884 nan 8.270 nan 0.000 0.454 329 W N 0.832 122.128 121.300 -0.006 0.000 2.424 329 W HA -0.139 4.521 4.660 0.001 0.000 0.264 329 W C 1.061 177.584 176.519 0.008 0.000 1.229 329 W CA 0.943 58.283 57.345 -0.009 0.000 1.208 329 W CB -0.606 28.836 29.460 -0.029 0.000 1.127 329 W HN 0.201 nan 8.180 nan 0.000 0.588 330 D N 2.324 122.515 120.400 -0.347 0.000 2.310 330 D HA -0.255 4.385 4.640 0.001 0.000 0.212 330 D C 1.921 178.178 176.300 -0.071 0.000 0.965 330 D CA 1.187 55.017 54.000 -0.283 0.000 0.879 330 D CB -0.671 39.840 40.800 -0.481 0.000 0.921 330 D HN 0.418 nan 8.370 nan 0.000 0.510 331 R N 0.726 121.209 120.500 -0.028 0.000 2.316 331 R HA 0.062 4.402 4.340 0.001 0.000 0.202 331 R C 2.084 178.437 176.300 0.088 0.000 1.029 331 R CA 0.934 57.045 56.100 0.018 0.000 1.018 331 R CB -0.886 29.427 30.300 0.021 0.000 0.888 331 R HN 0.135 nan 8.270 nan 0.000 0.471 332 G N 1.369 110.262 108.800 0.155 0.000 2.448 332 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 332 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 332 G C 0.509 175.508 174.900 0.165 0.000 1.127 332 G CA 0.159 45.410 45.100 0.251 0.000 0.766 332 G HN 0.280 nan 8.290 nan 0.000 0.552 333 R N 0.078 120.629 120.500 0.084 0.000 2.486 333 R HA 0.342 4.683 4.340 0.001 0.000 0.286 333 R C -1.996 174.290 176.300 -0.024 0.000 0.999 333 R CA -1.666 54.448 56.100 0.024 0.000 0.993 333 R CB 1.611 31.931 30.300 0.032 0.000 1.084 333 R HN -0.011 nan 8.270 nan 0.000 0.487 334 P HA 0.091 nan 4.420 nan 0.000 0.272 334 P C 0.715 177.920 177.300 -0.158 0.000 1.408 334 P CA 0.018 63.074 63.100 -0.073 0.000 0.996 334 P CB 0.463 32.127 31.700 -0.060 0.000 1.481 335 V N -0.621 119.129 119.914 -0.274 0.000 2.358 335 V HA -0.111 4.010 4.120 0.001 0.000 0.246 335 V C 0.942 176.621 176.094 -0.690 0.000 1.047 335 V CA 1.628 63.594 62.300 -0.556 0.000 1.035 335 V CB -0.848 30.488 31.823 -0.811 0.000 0.658 335 V HN -0.038 nan 8.190 nan 0.000 0.452 336 F N -0.519 119.323 119.950 -0.179 0.000 2.450 336 F HA 0.511 5.039 4.527 0.001 0.000 0.332 336 F C 1.326 177.064 175.800 -0.103 0.000 1.093 336 F CA -1.000 56.882 58.000 -0.196 0.000 1.003 336 F CB 1.069 39.949 39.000 -0.201 0.000 1.151 336 F HN -0.232 nan 8.300 nan 0.000 0.474 337 R N 0.830 121.387 120.500 0.095 0.000 2.210 337 R HA 0.044 4.384 4.340 0.001 0.000 0.203 337 R C 0.232 176.588 176.300 0.093 0.000 1.010 337 R CA 0.757 56.894 56.100 0.062 0.000 1.008 337 R CB -0.073 30.245 30.300 0.030 0.000 0.923 337 R HN 0.591 nan 8.270 nan 0.000 0.469 338 N N 0.586 119.349 118.700 0.106 0.000 2.553 338 N HA 0.147 4.888 4.740 0.001 0.000 0.298 338 N C -2.714 172.951 175.510 0.258 0.000 1.596 338 N CA -1.501 51.646 53.050 0.162 0.000 0.910 338 N CB 0.322 38.909 38.487 0.166 0.000 1.336 338 N HN -0.022 nan 8.380 nan 0.000 0.497 339 P HA 0.166 nan 4.420 nan 0.000 0.275 339 P C -0.049 177.329 177.300 0.131 0.000 1.266 339 P CA -0.289 62.950 63.100 0.231 0.000 0.793 339 P CB 0.598 32.437 31.700 0.232 0.000 1.074 340 A N 0.729 123.468 122.820 -0.135 0.000 2.563 340 A HA 0.004 4.325 4.320 0.001 0.000 0.256 340 A C 0.415 177.866 177.584 -0.221 0.000 1.056 340 A CA 0.711 52.373 52.037 -0.625 0.000 0.775 340 A CB -1.150 17.051 19.000 -1.331 0.000 0.973 340 A HN 0.605 nan 8.150 nan 0.000 0.516 341 E N 3.916 124.065 120.200 -0.085 0.000 2.334 341 E HA 0.346 4.697 4.350 0.001 0.000 0.280 341 E C -2.867 173.711 176.600 -0.037 0.000 0.899 341 E CA -1.730 54.608 56.400 -0.103 0.000 0.813 341 E CB 1.829 31.592 29.700 0.104 0.000 1.318 341 E HN 0.538 nan 8.360 nan 0.000 0.399 342 P HA 0.128 nan 4.420 nan 0.000 0.275 342 P C -0.731 176.477 177.300 -0.152 0.000 1.227 342 P CA -0.345 62.566 63.100 -0.315 0.000 0.781 342 P CB 1.180 32.551 31.700 -0.550 0.000 0.906 343 V N 3.130 122.984 119.914 -0.100 0.000 2.531 343 V HA 0.158 4.278 4.120 0.001 0.000 0.301 343 V C 0.177 176.256 176.094 -0.024 0.000 1.034 343 V CA -0.493 61.785 62.300 -0.037 0.000 0.865 343 V CB 1.177 32.997 31.823 -0.004 0.000 0.995 343 V HN 0.670 nan 8.190 nan 0.000 0.424 344 D N 4.004 124.396 120.400 -0.013 0.000 2.701 344 D HA -0.218 4.423 4.640 0.001 0.000 0.235 344 D C 1.331 177.685 176.300 0.090 0.000 1.155 344 D CA 1.536 55.549 54.000 0.021 0.000 0.649 344 D CB -0.924 39.881 40.800 0.008 0.000 1.050 344 D HN 1.488 nan 8.370 nan 0.000 0.425 345 G N -0.455 108.314 108.800 -0.051 0.000 2.168 345 G HA2 -0.337 3.624 3.960 0.001 0.000 0.263 345 G HA3 -0.337 3.624 3.960 0.001 0.000 0.263 345 G C 0.025 174.666 174.900 -0.432 0.000 0.977 345 G CA 0.868 45.847 45.100 -0.202 0.000 0.659 345 G HN 0.685 nan 8.290 nan 0.000 0.533 346 H N -1.461 117.406 119.070 -0.338 0.000 2.690 346 H HA 0.663 5.219 4.556 0.001 0.000 0.368 346 H C -0.514 174.582 175.328 -0.387 0.000 1.150 346 H CA -0.908 54.926 56.048 -0.357 0.000 1.174 346 H CB 0.931 30.589 29.762 -0.174 0.000 1.684 346 H HN 0.049 nan 8.280 nan 0.000 0.538 347 F N 1.124 121.070 119.950 -0.008 0.000 2.410 347 F HA 0.479 5.006 4.527 0.001 0.000 0.348 347 F C 0.631 176.395 175.800 -0.060 0.000 1.106 347 F CA -0.872 57.094 58.000 -0.056 0.000 1.163 347 F CB 0.772 39.734 39.000 -0.064 0.000 1.129 347 F HN 0.560 nan 8.300 nan 0.000 0.516 348 A N 4.812 127.709 122.820 0.128 0.000 2.260 348 A HA 0.564 4.885 4.320 0.001 0.000 0.312 348 A C -0.920 176.644 177.584 -0.034 0.000 1.321 348 A CA -0.601 51.453 52.037 0.029 0.000 0.928 348 A CB 0.172 19.190 19.000 0.029 0.000 1.158 348 A HN 0.686 nan 8.150 nan 0.000 0.542 349 L N 3.876 125.039 121.223 -0.101 0.000 2.281 349 L HA 0.644 4.984 4.340 0.001 0.000 0.285 349 L C 0.676 177.512 176.870 -0.057 0.000 1.074 349 L CA 0.353 55.088 54.840 -0.174 0.000 0.817 349 L CB 0.789 42.645 42.059 -0.338 0.000 1.168 349 L HN 0.655 nan 8.230 nan 0.000 0.434 350 G N 2.642 111.474 108.800 0.052 0.000 2.535 350 G HA2 0.374 4.334 3.960 0.001 0.000 0.303 350 G HA3 0.374 4.334 3.960 0.001 0.000 0.303 350 G C -0.201 174.843 174.900 0.240 0.000 1.237 350 G CA 0.152 45.333 45.100 0.135 0.000 0.986 350 G HN 0.770 nan 8.290 nan 0.000 0.494 351 D N -1.491 119.033 120.400 0.206 0.000 2.402 351 D HA 0.348 4.989 4.640 0.001 0.000 0.216 351 D C 1.152 177.531 176.300 0.133 0.000 1.128 351 D CA -0.046 54.073 54.000 0.199 0.000 0.833 351 D CB 0.068 40.959 40.800 0.152 0.000 0.971 351 D HN 0.482 nan 8.370 nan 0.000 0.503 352 A N 1.756 124.666 122.820 0.150 0.000 2.483 352 A HA 0.418 4.739 4.320 0.001 0.000 0.238 352 A C -2.079 175.568 177.584 0.105 0.000 1.070 352 A CA -0.901 51.204 52.037 0.113 0.000 0.770 352 A CB -0.129 18.941 19.000 0.117 0.000 1.008 352 A HN 0.148 nan 8.150 nan 0.000 0.497 353 P HA 0.373 nan 4.420 nan 0.000 0.271 353 P C 0.871 178.198 177.300 0.046 0.000 1.218 353 P CA 1.381 64.505 63.100 0.039 0.000 0.780 353 P CB 0.687 32.400 31.700 0.021 0.000 0.901 354 G N 1.581 110.394 108.800 0.021 0.000 2.512 354 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 354 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 354 G C 0.795 175.664 174.900 -0.053 0.000 1.199 354 G CA 0.150 45.252 45.100 0.004 0.000 0.941 354 G HN 0.443 nan 8.290 nan 0.000 0.569 355 L N 1.664 122.879 121.223 -0.014 0.000 2.156 355 L HA 0.267 4.608 4.340 0.001 0.000 0.208 355 L C 2.664 179.721 176.870 0.311 0.000 1.095 355 L CA 1.570 56.443 54.840 0.055 0.000 0.770 355 L CB -0.686 41.400 42.059 0.044 0.000 0.914 355 L HN 2.174 nan 8.230 nan 0.000 0.439 356 G N 0.680 109.569 108.800 0.149 0.000 2.155 356 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 356 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 356 G C 0.139 174.957 174.900 -0.137 0.000 0.983 356 G CA 0.253 45.436 45.100 0.140 0.000 0.676 356 G HN 0.243 nan 8.290 nan 0.000 0.528 357 I N 1.067 121.350 120.570 -0.479 0.000 2.556 357 I HA 0.466 4.636 4.170 0.001 0.000 0.284 357 I C 0.478 176.367 176.117 -0.379 0.000 1.114 357 I CA -0.272 60.503 61.300 -0.874 0.000 1.418 357 I CB 1.227 38.620 38.000 -1.012 0.000 1.394 357 I HN 0.009 nan 8.210 nan 0.000 0.552 358 V N 8.177 127.916 119.914 -0.292 0.000 2.357 358 V HA 0.357 4.477 4.120 0.001 0.000 0.284 358 V C -0.263 175.792 176.094 -0.064 0.000 1.018 358 V CA -0.695 61.540 62.300 -0.108 0.000 0.841 358 V CB 1.357 33.158 31.823 -0.037 0.000 0.991 358 V HN 0.455 nan 8.190 nan 0.000 0.437 359 V N 3.755 123.614 119.914 -0.092 0.000 2.394 359 V HA 0.312 4.432 4.120 0.001 0.000 0.282 359 V C 0.172 176.189 176.094 -0.128 0.000 1.031 359 V CA -0.559 61.633 62.300 -0.180 0.000 0.881 359 V CB 1.824 33.384 31.823 -0.438 0.000 0.982 359 V HN 0.866 nan 8.190 nan 0.000 0.451 360 D N 4.014 124.313 120.400 -0.170 0.000 2.402 360 D HA 0.071 4.712 4.640 0.001 0.000 0.235 360 D C 1.151 177.380 176.300 -0.120 0.000 1.226 360 D CA 0.114 54.044 54.000 -0.116 0.000 0.918 360 D CB 0.853 41.584 40.800 -0.114 0.000 1.043 360 D HN 0.612 nan 8.370 nan 0.000 0.506 361 E N 2.000 122.171 120.200 -0.049 0.000 2.204 361 E HA -0.140 4.211 4.350 0.001 0.000 0.194 361 E C 0.532 177.126 176.600 -0.011 0.000 0.989 361 E CA 0.800 57.199 56.400 -0.002 0.000 0.824 361 E CB 0.446 30.182 29.700 0.061 0.000 0.756 361 E HN 0.551 nan 8.360 nan 0.000 0.477 362 D N 0.315 120.701 120.400 -0.024 0.000 2.249 362 D HA -0.071 4.569 4.640 0.001 0.000 0.205 362 D C 1.762 178.040 176.300 -0.037 0.000 0.962 362 D CA 0.416 54.404 54.000 -0.020 0.000 0.860 362 D CB 0.060 40.852 40.800 -0.014 0.000 0.955 362 D HN 0.067 nan 8.370 nan 0.000 0.505 363 E N 1.014 121.175 120.200 -0.065 0.000 2.072 363 E HA -0.099 4.252 4.350 0.001 0.000 0.191 363 E C 2.151 178.690 176.600 -0.102 0.000 0.985 363 E CA 0.021 56.370 56.400 -0.085 0.000 0.801 363 E CB -0.231 29.401 29.700 -0.112 0.000 0.750 363 E HN 0.212 nan 8.360 nan 0.000 0.452 364 L N 1.023 122.165 121.223 -0.135 0.000 1.971 364 L HA -0.195 4.146 4.340 0.001 0.000 0.215 364 L C 2.196 179.044 176.870 -0.037 0.000 1.072 364 L CA 2.351 57.111 54.840 -0.134 0.000 0.758 364 L CB -1.142 40.826 42.059 -0.151 0.000 0.889 364 L HN 0.025 nan 8.230 nan 0.000 0.433 365 A N -0.349 122.468 122.820 -0.006 0.000 1.972 365 A HA -0.208 4.113 4.320 0.001 0.000 0.219 365 A C 2.458 180.046 177.584 0.007 0.000 1.169 365 A CA 2.023 54.071 52.037 0.018 0.000 0.635 365 A CB -0.805 18.209 19.000 0.023 0.000 0.810 365 A HN 0.734 nan 8.150 nan 0.000 0.446 366 S N -0.799 114.896 115.700 -0.009 0.000 2.453 366 S HA -0.062 4.408 4.470 0.001 0.000 0.231 366 S C 1.720 176.315 174.600 -0.008 0.000 1.005 366 S CA 1.138 59.332 58.200 -0.010 0.000 0.949 366 S CB -0.214 62.975 63.200 -0.018 0.000 0.774 366 S HN 0.620 nan 8.310 nan 0.000 0.510 367 R N 0.307 120.800 120.500 -0.012 0.000 2.373 367 R HA 0.483 4.823 4.340 0.001 0.000 0.221 367 R C 0.448 176.760 176.300 0.019 0.000 0.893 367 R CA 0.410 56.506 56.100 -0.007 0.000 1.049 367 R CB 0.574 30.856 30.300 -0.030 0.000 1.119 367 R HN 0.404 nan 8.270 nan 0.000 0.535 368 A N 1.062 123.901 122.820 0.031 0.000 2.310 368 A HA 0.505 4.826 4.320 0.001 0.000 0.299 368 A C -0.389 177.229 177.584 0.056 0.000 1.147 368 A CA 0.019 52.095 52.037 0.065 0.000 0.818 368 A CB 0.836 19.890 19.000 0.090 0.000 1.096 368 A HN 0.018 nan 8.150 nan 0.000 0.495 369 T N 2.082 116.674 114.554 0.063 0.000 2.840 369 T HA 0.314 4.665 4.350 0.001 0.000 0.287 369 T C -0.376 174.358 174.700 0.057 0.000 0.991 369 T CA -0.362 61.767 62.100 0.048 0.000 0.964 369 T CB 1.092 69.982 68.868 0.036 0.000 0.954 369 T HN 0.756 nan 8.240 nan 0.000 0.438 370 E N 3.474 123.704 120.200 0.050 0.000 2.316 370 E HA 0.181 4.532 4.350 0.001 0.000 0.275 370 E C -0.294 176.329 176.600 0.039 0.000 1.029 370 E CA -0.592 55.838 56.400 0.050 0.000 0.871 370 E CB 0.438 30.163 29.700 0.041 0.000 1.022 370 E HN 0.360 nan 8.360 nan 0.000 0.418 371 I N 4.855 125.450 120.570 0.042 0.000 2.325 371 I HA 0.129 4.300 4.170 0.001 0.000 0.291 371 I C 0.541 176.674 176.117 0.028 0.000 1.019 371 I CA -0.136 61.183 61.300 0.032 0.000 1.302 371 I CB 0.331 38.350 38.000 0.032 0.000 1.401 371 I HN 0.524 nan 8.210 nan 0.000 0.485 372 T N 2.446 117.013 114.554 0.022 0.000 2.907 372 T HA 0.557 4.908 4.350 0.001 0.000 0.292 372 T C -0.046 174.664 174.700 0.017 0.000 1.043 372 T CA -0.807 61.304 62.100 0.019 0.000 1.003 372 T CB 1.809 70.687 68.868 0.017 0.000 1.084 372 T HN 0.150 nan 8.240 nan 0.000 0.483 373 V N 2.318 122.241 119.914 0.017 0.000 2.717 373 V HA 0.402 4.522 4.120 0.001 0.000 0.302 373 V C 1.203 177.304 176.094 0.012 0.000 1.097 373 V CA 1.775 64.084 62.300 0.015 0.000 1.262 373 V CB -0.708 31.124 31.823 0.015 0.000 0.846 373 V HN 1.415 nan 8.190 nan 0.000 0.485 374 G N 0.000 108.807 108.800 0.011 0.000 5.446 374 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 374 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 374 G CA 0.000 45.105 45.100 0.009 0.000 0.502 374 G HN 0.000 nan 8.290 nan 0.000 0.925