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 1pzh_1_C DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.002 0.000 0.800 14 P CB 0.000 31.701 31.700 0.002 0.000 0.726 15 A N 1.971 124.793 122.820 0.002 0.000 2.450 15 A HA 0.437 4.757 4.320 -0.000 0.000 0.255 15 A C 0.113 177.698 177.584 0.002 0.000 1.096 15 A CA -0.226 51.812 52.037 0.002 0.000 0.778 15 A CB 0.101 19.103 19.000 0.002 0.000 1.031 15 A HN 0.654 nan 8.150 nan 0.000 0.494 16 L N 4.361 125.586 121.223 0.003 0.000 2.456 16 L HA 0.241 4.581 4.340 -0.000 0.000 0.277 16 L C 0.782 177.653 176.870 0.001 0.000 1.124 16 L CA 0.526 55.367 54.840 0.002 0.000 0.880 16 L CB 0.789 42.850 42.059 0.003 0.000 1.192 16 L HN 0.489 nan 8.230 nan 0.000 0.463 17 V N 3.111 123.025 119.914 -0.001 0.000 2.575 17 V HA 0.121 4.241 4.120 -0.000 0.000 0.242 17 V C 0.645 176.736 176.094 -0.004 0.000 1.045 17 V CA 0.706 63.005 62.300 -0.002 0.000 1.065 17 V CB -0.220 31.601 31.823 -0.003 0.000 0.717 17 V HN 0.694 nan 8.190 nan 0.000 0.467 18 Q N 1.138 120.935 119.800 -0.004 0.000 2.368 18 Q HA 0.429 4.769 4.340 -0.000 0.000 0.263 18 Q C -0.488 175.510 176.000 -0.004 0.000 1.009 18 Q CA -0.092 55.708 55.803 -0.006 0.000 0.818 18 Q CB 2.191 30.924 28.738 -0.008 0.000 1.239 18 Q HN 0.401 nan 8.270 nan 0.000 0.464 19 R N 2.139 122.637 120.500 -0.003 0.000 2.474 19 R HA 0.414 4.754 4.340 -0.000 0.000 0.295 19 R C -0.339 175.961 176.300 0.000 0.000 0.980 19 R CA -0.550 55.551 56.100 0.001 0.000 0.934 19 R CB 1.142 31.445 30.300 0.004 0.000 1.101 19 R HN 0.495 nan 8.270 nan 0.000 0.469 20 R N 2.427 122.929 120.500 0.004 0.000 2.694 20 R HA 0.104 4.444 4.340 -0.000 0.000 0.268 20 R C -0.001 176.305 176.300 0.010 0.000 1.061 20 R CA -0.393 55.710 56.100 0.005 0.000 1.133 20 R CB 0.416 30.721 30.300 0.008 0.000 1.020 20 R HN 0.369 nan 8.270 nan 0.000 0.475 21 K N 2.082 122.488 120.400 0.011 0.000 2.276 21 K HA 0.078 4.398 4.320 -0.000 0.000 0.259 21 K C -0.040 176.582 176.600 0.036 0.000 1.001 21 K CA 0.039 56.340 56.287 0.023 0.000 0.927 21 K CB 0.504 33.018 32.500 0.023 0.000 0.969 21 K HN 0.468 nan 8.250 nan 0.000 0.490 22 K N 0.781 121.212 120.400 0.053 0.000 2.426 22 K HA 0.328 4.648 4.320 -0.000 0.000 0.254 22 K C -1.450 175.194 176.600 0.072 0.000 0.936 22 K CA -0.602 55.717 56.287 0.053 0.000 0.801 22 K CB 1.353 33.879 32.500 0.043 0.000 1.139 22 K HN 0.214 nan 8.250 nan 0.000 0.424 23 V N 2.989 122.943 119.914 0.065 0.000 2.409 23 V HA 0.564 4.683 4.120 -0.000 0.000 0.291 23 V C -0.331 175.795 176.094 0.053 0.000 1.020 23 V CA -0.927 61.417 62.300 0.074 0.000 0.848 23 V CB 1.297 33.169 31.823 0.082 0.000 0.990 23 V HN 0.902 nan 8.190 nan 0.000 0.430 24 A N 6.975 129.824 122.820 0.049 0.000 2.274 24 A HA 0.810 5.130 4.320 -0.000 0.000 0.309 24 A C -0.200 177.409 177.584 0.041 0.000 1.226 24 A CA -0.560 51.500 52.037 0.038 0.000 0.853 24 A CB 0.513 19.529 19.000 0.027 0.000 1.146 24 A HN 0.691 nan 8.150 nan 0.000 0.518 25 M N 4.401 124.030 119.600 0.048 0.000 2.069 25 M HA 0.294 4.774 4.480 -0.000 0.000 0.349 25 M C -0.656 175.697 176.300 0.088 0.000 1.194 25 M CA -0.348 54.984 55.300 0.053 0.000 1.081 25 M CB 0.234 32.859 32.600 0.041 0.000 1.500 25 M HN 0.383 nan 8.290 nan 0.000 0.438 26 I N 3.113 123.738 120.570 0.092 0.000 2.281 26 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 26 I C 0.774 176.989 176.117 0.164 0.000 1.085 26 I CA 0.092 61.496 61.300 0.174 0.000 1.257 26 I CB -0.011 38.050 38.000 0.102 0.000 1.430 26 I HN 0.869 nan 8.210 nan 0.000 0.489 27 G N 4.043 112.948 108.800 0.174 0.000 3.400 27 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.679 27 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.679 27 G C -0.263 174.656 174.900 0.031 0.000 1.239 27 G CA -0.853 44.298 45.100 0.085 0.000 1.049 27 G HN 0.463 nan 8.290 nan 0.000 0.539 28 S N 1.219 116.910 115.700 -0.014 0.000 2.661 28 S HA 0.547 5.017 4.470 -0.000 0.000 0.245 28 S C 1.358 175.918 174.600 -0.066 0.000 1.117 28 S CA 0.272 58.447 58.200 -0.042 0.000 1.091 28 S CB 0.718 63.877 63.200 -0.068 0.000 0.887 28 S HN 1.339 nan 8.310 nan 0.000 0.491 29 G N 1.556 110.316 108.800 -0.066 0.000 2.624 29 G HA2 0.275 4.235 3.960 -0.000 0.000 0.217 29 G HA3 0.275 4.235 3.960 -0.000 0.000 0.217 29 G C 1.138 175.942 174.900 -0.160 0.000 1.506 29 G CA -0.270 44.767 45.100 -0.104 0.000 1.072 29 G HN 0.164 nan 8.290 nan 0.000 0.568 30 M N -0.483 118.969 119.600 -0.247 0.000 2.065 30 M HA -0.026 4.454 4.480 -0.000 0.000 0.259 30 M C 2.587 178.733 176.300 -0.257 0.000 1.069 30 M CA 1.322 56.357 55.300 -0.440 0.000 1.110 30 M CB -1.297 30.835 32.600 -0.779 0.000 1.328 30 M HN 0.404 nan 8.290 nan 0.000 0.405 31 I N -0.734 119.770 120.570 -0.110 0.000 2.286 31 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 31 I C 2.585 178.705 176.117 0.005 0.000 1.104 31 I CA 1.127 62.426 61.300 -0.002 0.000 1.397 31 I CB -0.977 37.043 38.000 0.033 0.000 1.072 31 I HN 0.325 nan 8.210 nan 0.000 0.417 32 G N 0.812 109.605 108.800 -0.013 0.000 2.446 32 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 32 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 32 G C 1.094 175.995 174.900 0.002 0.000 1.168 32 G CA 0.698 45.800 45.100 0.004 0.000 0.771 32 G HN 0.479 nan 8.290 nan 0.000 0.551 36 M N 1.564 121.240 119.600 0.127 0.000 2.175 36 M HA 0.108 4.588 4.480 -0.000 0.000 0.264 36 M C 2.579 178.950 176.300 0.118 0.000 1.063 36 M CA 2.036 57.405 55.300 0.115 0.000 1.119 36 M CB -0.477 32.171 32.600 0.081 0.000 1.377 36 M HN 0.412 nan 8.290 nan 0.000 0.415 37 G N -0.604 108.260 108.800 0.107 0.000 2.422 37 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 37 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 37 G C 1.323 176.324 174.900 0.170 0.000 1.146 37 G CA 0.628 45.789 45.100 0.101 0.000 0.769 37 G HN 0.356 nan 8.290 nan 0.000 0.547 38 Y N 1.320 121.643 120.300 0.039 0.000 2.128 38 Y HA -0.048 4.502 4.550 -0.000 0.000 0.284 38 Y C 2.638 178.569 175.900 0.051 0.000 1.154 38 Y CA 1.104 59.234 58.100 0.049 0.000 1.149 38 Y CB -0.483 38.023 38.460 0.077 0.000 0.976 38 Y HN 0.123 nan 8.280 nan 0.000 0.505 39 L N -1.558 119.750 121.223 0.143 0.000 2.083 39 L HA -0.317 4.023 4.340 -0.000 0.000 0.209 39 L C 2.612 179.485 176.870 0.004 0.000 1.083 39 L CA 1.399 56.245 54.840 0.012 0.000 0.752 39 L CB -0.964 41.130 42.059 0.058 0.000 0.899 39 L HN 0.290 nan 8.230 nan 0.000 0.433 40 C N -0.296 119.033 119.300 0.047 0.000 2.429 40 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 40 C C 3.140 178.142 174.990 0.020 0.000 1.262 40 C CA 0.713 59.752 59.018 0.036 0.000 1.733 40 C CB -1.041 26.729 27.740 0.050 0.000 2.010 40 C HN 0.618 nan 8.230 nan 0.000 0.483 41 A N 0.312 123.151 122.820 0.032 0.000 1.897 41 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 41 A C 2.109 179.679 177.584 -0.023 0.000 1.181 41 A CA 1.236 53.289 52.037 0.026 0.000 0.620 41 A CB -0.588 18.460 19.000 0.080 0.000 0.821 41 A HN 0.593 nan 8.150 nan 0.000 0.443 42 L N -1.237 119.927 121.223 -0.098 0.000 2.083 42 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 42 L C 2.460 179.277 176.870 -0.088 0.000 1.083 42 L CA 1.410 56.156 54.840 -0.157 0.000 0.752 42 L CB -0.295 41.574 42.059 -0.316 0.000 0.899 42 L HN 0.337 nan 8.230 nan 0.000 0.433 43 R N -0.621 119.843 120.500 -0.059 0.000 2.362 43 R HA 0.059 4.399 4.340 -0.000 0.000 0.227 43 R C 0.178 176.467 176.300 -0.018 0.000 0.905 43 R CA -0.076 56.003 56.100 -0.036 0.000 1.067 43 R CB 0.256 30.540 30.300 -0.027 0.000 1.078 43 R HN 0.145 nan 8.270 nan 0.000 0.516 44 E N 0.733 120.926 120.200 -0.012 0.000 2.476 44 E HA -0.224 4.126 4.350 -0.000 0.000 0.251 44 E C 0.498 177.100 176.600 0.002 0.000 1.130 44 E CA -0.075 56.323 56.400 -0.002 0.000 0.736 44 E CB -0.576 29.122 29.700 -0.004 0.000 1.298 44 E HN 0.239 nan 8.360 nan 0.000 0.400 45 L N -0.251 120.976 121.223 0.007 0.000 2.109 45 L HA 0.234 4.574 4.340 -0.000 0.000 0.207 45 L C 0.628 177.510 176.870 0.020 0.000 1.086 45 L CA 2.284 57.132 54.840 0.014 0.000 0.760 45 L CB 0.209 42.282 42.059 0.024 0.000 0.910 45 L HN 0.376 nan 8.230 nan 0.000 0.437 46 A N -2.229 120.606 122.820 0.024 0.000 2.567 46 A HA 0.457 4.777 4.320 -0.000 0.000 0.291 46 A C -1.228 176.373 177.584 0.028 0.000 1.048 46 A CA -0.783 51.271 52.037 0.028 0.000 0.661 46 A CB -0.035 18.991 19.000 0.043 0.000 1.288 46 A HN 0.030 nan 8.150 nan 0.000 0.424 50 V N 5.071 124.990 119.914 0.009 0.000 2.487 50 V HA 0.575 4.694 4.120 -0.000 0.000 0.298 50 V C -0.486 175.607 176.094 -0.002 0.000 1.028 50 V CA -0.519 61.778 62.300 -0.006 0.000 0.860 50 V CB 1.876 33.701 31.823 0.002 0.000 0.991 50 V HN 0.659 nan 8.190 nan 0.000 0.427 51 L N 5.487 126.687 121.223 -0.039 0.000 2.287 51 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 51 L C -1.065 175.757 176.870 -0.079 0.000 1.022 51 L CA -0.589 54.223 54.840 -0.047 0.000 0.814 51 L CB 1.264 43.272 42.059 -0.085 0.000 1.217 51 L HN 0.658 nan 8.230 nan 0.000 0.420 52 Y N 3.614 123.830 120.300 -0.141 0.000 2.446 52 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 52 Y C -0.876 174.957 175.900 -0.111 0.000 0.984 52 Y CA -0.382 57.617 58.100 -0.170 0.000 1.058 52 Y CB 1.724 40.120 38.460 -0.108 0.000 1.220 52 Y HN 0.584 nan 8.280 nan 0.000 0.455 53 D N 2.907 122.767 120.400 -0.900 0.000 2.671 53 D HA 0.057 4.697 4.640 -0.000 0.000 0.273 53 D C -0.756 175.208 176.300 -0.559 0.000 1.264 53 D CA -0.381 53.327 54.000 -0.487 0.000 0.788 53 D CB 2.645 43.329 40.800 -0.194 0.000 1.324 53 D HN 0.560 nan 8.370 nan 0.000 0.424 54 V N 1.301 121.064 119.914 -0.252 0.000 2.788 54 V HA 0.095 4.215 4.120 -0.000 0.000 0.251 54 V C 0.417 176.453 176.094 -0.097 0.000 1.068 54 V CA 0.899 63.105 62.300 -0.156 0.000 1.090 54 V CB 0.381 32.177 31.823 -0.045 0.000 0.710 54 V HN 0.362 nan 8.190 nan 0.000 0.467 55 V N 3.098 122.970 119.914 -0.069 0.000 2.479 55 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 55 V C 0.456 176.545 176.094 -0.008 0.000 1.031 55 V CA -0.019 62.253 62.300 -0.046 0.000 1.038 55 V CB 0.715 32.517 31.823 -0.037 0.000 0.981 55 V HN 0.519 nan 8.190 nan 0.000 0.478 56 K N 4.207 124.544 120.400 -0.104 0.000 2.326 56 K HA 0.475 4.795 4.320 -0.000 0.000 0.275 56 K C 1.233 177.783 176.600 -0.083 0.000 1.018 56 K CA 0.648 56.789 56.287 -0.244 0.000 0.962 56 K CB 0.620 32.900 32.500 -0.367 0.000 0.953 56 K HN 0.863 nan 8.250 nan 0.000 0.475 57 G N 3.942 112.751 108.800 0.015 0.000 3.329 57 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 57 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 57 G C 0.904 175.854 174.900 0.083 0.000 1.358 57 G CA 0.410 45.548 45.100 0.063 0.000 0.856 57 G HN 0.647 nan 8.290 nan 0.000 0.551 58 M N 1.948 121.574 119.600 0.044 0.000 2.082 58 M HA -0.062 4.418 4.480 -0.000 0.000 0.258 58 M C -0.330 175.965 176.300 -0.008 0.000 1.069 58 M CA 3.138 58.441 55.300 0.004 0.000 1.102 58 M CB -1.653 30.935 32.600 -0.020 0.000 1.336 58 M HN 0.333 nan 8.290 nan 0.000 0.404 59 P HA -0.114 nan 4.420 nan 0.000 0.218 59 P C 0.901 178.150 177.300 -0.084 0.000 1.149 59 P CA 1.366 64.410 63.100 -0.093 0.000 0.817 59 P CB -0.182 31.381 31.700 -0.228 0.000 0.785 60 E N -0.773 119.421 120.200 -0.010 0.000 2.106 60 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 60 E C 2.281 178.867 176.600 -0.024 0.000 0.984 60 E CA 1.111 57.507 56.400 -0.007 0.000 0.806 60 E CB -0.799 28.947 29.700 0.076 0.000 0.750 60 E HN 0.237 nan 8.360 nan 0.000 0.458 61 G N 1.764 110.556 108.800 -0.014 0.000 2.421 61 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 61 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 61 G C 1.467 176.335 174.900 -0.055 0.000 1.171 61 G CA 0.627 45.712 45.100 -0.025 0.000 0.775 61 G HN 0.095 nan 8.290 nan 0.000 0.543 62 K N 0.553 120.915 120.400 -0.064 0.000 2.097 62 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 62 K C 2.924 179.469 176.600 -0.091 0.000 1.050 62 K CA 0.872 57.111 56.287 -0.079 0.000 0.938 62 K CB -0.178 32.275 32.500 -0.079 0.000 0.718 62 K HN 0.270 nan 8.250 nan 0.000 0.442 63 A N 1.444 124.209 122.820 -0.092 0.000 1.933 63 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 63 A C 2.114 179.607 177.584 -0.153 0.000 1.175 63 A CA 1.150 53.128 52.037 -0.099 0.000 0.628 63 A CB -0.547 18.398 19.000 -0.091 0.000 0.814 63 A HN 0.143 nan 8.150 nan 0.000 0.444 64 L N -0.613 120.500 121.223 -0.183 0.000 2.017 64 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 64 L C 2.484 178.941 176.870 -0.689 0.000 1.073 64 L CA 1.722 56.348 54.840 -0.358 0.000 0.745 64 L CB -0.494 41.453 42.059 -0.186 0.000 0.894 64 L HN 0.390 nan 8.230 nan 0.000 0.432 65 D N 0.205 120.406 120.400 -0.331 0.000 2.104 65 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 65 D C 2.279 178.503 176.300 -0.128 0.000 0.994 65 D CA 1.466 55.365 54.000 -0.168 0.000 0.830 65 D CB -0.063 40.697 40.800 -0.067 0.000 0.959 65 D HN 0.200 nan 8.370 nan 0.000 0.452 66 L N 0.386 121.547 121.223 -0.103 0.000 2.093 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 66 L C 2.682 179.543 176.870 -0.016 0.000 1.085 66 L CA 1.349 56.189 54.840 -0.000 0.000 0.755 66 L CB -0.662 41.407 42.059 0.016 0.000 0.904 66 L HN 0.124 nan 8.230 nan 0.000 0.435 67 S N -1.165 114.461 115.700 -0.124 0.000 2.382 67 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 67 S C 1.728 176.335 174.600 0.012 0.000 1.027 67 S CA 1.227 59.381 58.200 -0.076 0.000 0.991 67 S CB -0.764 62.364 63.200 -0.119 0.000 0.823 67 S HN 0.548 nan 8.310 nan 0.000 0.469 68 H N 0.300 119.395 119.070 0.041 0.000 2.423 68 H HA 0.067 4.623 4.556 -0.000 0.000 0.297 68 H C 2.181 177.543 175.328 0.058 0.000 1.075 68 H CA 1.008 57.080 56.048 0.041 0.000 1.342 68 H CB -0.123 29.659 29.762 0.033 0.000 1.395 68 H HN 0.252 nan 8.280 nan 0.000 0.530 69 V N 1.049 121.072 119.914 0.181 0.000 2.332 69 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 69 V C 2.806 178.967 176.094 0.112 0.000 1.055 69 V CA 2.238 64.643 62.300 0.174 0.000 1.038 69 V CB -0.805 31.172 31.823 0.256 0.000 0.651 69 V HN 0.728 nan 8.190 nan 0.000 0.450 70 T N -2.374 112.234 114.554 0.090 0.000 2.737 70 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 70 T C 1.939 176.671 174.700 0.054 0.000 1.040 70 T CA 2.034 64.169 62.100 0.058 0.000 1.142 70 T CB -0.541 68.355 68.868 0.046 0.000 0.861 70 T HN 0.434 nan 8.240 nan 0.000 0.456 71 S N 1.104 116.846 115.700 0.071 0.000 2.355 71 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 71 S C 1.856 176.484 174.600 0.047 0.000 1.031 71 S CA 0.984 59.217 58.200 0.055 0.000 0.993 71 S CB -0.575 62.661 63.200 0.060 0.000 0.859 71 S HN 0.425 nan 8.310 nan 0.000 0.453 72 V N 2.481 122.431 119.914 0.061 0.000 3.485 72 V HA -0.064 4.056 4.120 -0.000 0.000 0.273 72 V C -0.161 175.955 176.094 0.035 0.000 1.243 72 V CA 1.075 63.405 62.300 0.051 0.000 1.201 72 V CB -1.070 30.796 31.823 0.072 0.000 0.927 72 V HN 0.377 nan 8.190 nan 0.000 0.540 73 D N -0.635 119.773 120.400 0.015 0.000 3.404 73 D HA 0.148 4.788 4.640 -0.000 0.000 0.329 73 D C 0.459 176.763 176.300 0.008 0.000 1.421 73 D CA 0.171 54.178 54.000 0.011 0.000 0.742 73 D CB 1.022 41.826 40.800 0.007 0.000 1.290 73 D HN 0.550 nan 8.370 nan 0.000 0.600 74 T N -2.061 112.500 114.554 0.011 0.000 2.910 74 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 74 T C -0.340 174.368 174.700 0.014 0.000 1.050 74 T CA -0.812 61.292 62.100 0.008 0.000 1.011 74 T CB 2.656 71.525 68.868 0.002 0.000 1.195 74 T HN -0.126 nan 8.240 nan 0.000 0.540 75 N N 0.557 119.264 118.700 0.011 0.000 2.607 75 N HA 0.497 5.237 4.740 -0.000 0.000 0.271 75 N C -1.109 174.409 175.510 0.013 0.000 1.142 75 N CA -0.529 52.529 53.050 0.014 0.000 0.810 75 N CB 1.096 39.591 38.487 0.012 0.000 1.306 75 N HN 0.910 nan 8.380 nan 0.000 0.536 76 V N -0.057 119.866 119.914 0.016 0.000 3.078 76 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 76 V C -0.109 175.994 176.094 0.015 0.000 1.138 76 V CA -0.948 61.361 62.300 0.015 0.000 1.007 76 V CB 1.558 33.391 31.823 0.017 0.000 1.045 76 V HN 0.404 nan 8.190 nan 0.000 0.432 77 S N 1.426 117.133 115.700 0.012 0.000 2.475 77 S HA 0.700 5.169 4.470 -0.000 0.000 0.281 77 S C -0.581 174.021 174.600 0.002 0.000 1.198 77 S CA -0.375 57.829 58.200 0.006 0.000 1.063 77 S CB 0.706 63.909 63.200 0.005 0.000 0.972 77 S HN 1.018 nan 8.310 nan 0.000 0.486 78 V N 6.897 126.807 119.914 -0.007 0.000 2.409 78 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 78 V C -0.049 176.025 176.094 -0.034 0.000 1.020 78 V CA -0.696 61.594 62.300 -0.016 0.000 0.848 78 V CB 1.307 33.118 31.823 -0.019 0.000 0.990 78 V HN 0.887 nan 8.190 nan 0.000 0.430 79 R N 2.488 122.964 120.500 -0.039 0.000 2.725 79 R HA 0.836 5.176 4.340 -0.000 0.000 0.277 79 R C -0.680 175.566 176.300 -0.090 0.000 0.987 79 R CA -0.601 55.465 56.100 -0.057 0.000 0.901 79 R CB 2.421 32.696 30.300 -0.042 0.000 1.207 79 R HN 0.793 nan 8.270 nan 0.000 0.463 80 A N 1.789 124.529 122.820 -0.133 0.000 2.304 80 A HA 0.565 4.885 4.320 -0.000 0.000 0.301 80 A C -0.491 176.921 177.584 -0.286 0.000 1.132 80 A CA -0.377 51.507 52.037 -0.255 0.000 0.819 80 A CB 0.748 19.551 19.000 -0.328 0.000 1.094 80 A HN 0.612 nan 8.150 nan 0.000 0.492 84 S N -1.037 114.778 115.700 0.192 0.000 2.549 84 S HA 0.364 4.834 4.470 -0.000 0.000 0.297 84 S C -0.087 174.528 174.600 0.024 0.000 1.115 84 S CA -0.559 57.714 58.200 0.122 0.000 1.059 84 S CB 0.838 64.065 63.200 0.046 0.000 1.046 84 S HN 0.173 nan 8.310 nan 0.000 0.506 85 Y N 1.932 122.203 120.300 -0.049 0.000 2.716 85 Y HA 0.063 4.612 4.550 -0.000 0.000 0.351 85 Y C 2.229 177.876 175.900 -0.420 0.000 1.220 85 Y CA 0.059 57.993 58.100 -0.277 0.000 1.255 85 Y CB -1.893 36.518 38.460 -0.081 0.000 1.115 85 Y HN 0.985 nan 8.280 nan 0.000 0.484 86 A N 0.253 122.939 122.820 -0.224 0.000 1.859 86 A HA -0.449 3.871 4.320 -0.000 0.000 0.290 86 A C 2.453 179.989 177.584 -0.080 0.000 3.253 86 A CA 2.662 54.632 52.037 -0.113 0.000 0.822 86 A CB -1.619 17.349 19.000 -0.054 0.000 0.789 86 A HN 0.596 nan 8.150 nan 0.000 0.610 87 A N -1.528 121.250 122.820 -0.070 0.000 1.898 87 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 87 A C 2.150 179.711 177.584 -0.039 0.000 1.181 87 A CA 1.577 53.592 52.037 -0.037 0.000 0.620 87 A CB -0.416 18.561 19.000 -0.038 0.000 0.819 87 A HN 0.679 nan 8.150 nan 0.000 0.442 88 L N -0.551 120.637 121.223 -0.057 0.000 2.249 88 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 88 L C 0.568 177.455 176.870 0.027 0.000 1.090 88 L CA 0.185 55.027 54.840 0.002 0.000 0.802 88 L CB -0.622 41.477 42.059 0.066 0.000 0.947 88 L HN 0.135 nan 8.230 nan 0.000 0.453 89 T N 0.872 115.420 114.554 -0.012 0.000 2.871 89 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 89 T C 1.132 175.849 174.700 0.029 0.000 0.998 89 T CA 0.939 63.054 62.100 0.026 0.000 1.162 89 T CB 0.729 69.591 68.868 -0.010 0.000 0.947 89 T HN 0.590 nan 8.240 nan 0.000 0.536 90 G N 2.325 111.153 108.800 0.048 0.000 2.162 90 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 90 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 90 G C 0.274 175.206 174.900 0.053 0.000 0.976 90 G CA -0.119 45.008 45.100 0.045 0.000 0.655 90 G HN 1.214 nan 8.290 nan 0.000 0.533 91 A N 0.330 123.185 122.820 0.057 0.000 2.404 91 A HA 0.541 4.861 4.320 -0.000 0.000 0.273 91 A C 1.214 178.859 177.584 0.102 0.000 1.144 91 A CA 0.630 52.708 52.037 0.068 0.000 0.806 91 A CB 0.280 19.313 19.000 0.055 0.000 1.080 91 A HN 0.264 nan 8.150 nan 0.000 0.509 92 D N 0.677 121.155 120.400 0.130 0.000 2.183 92 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 92 D C 0.335 176.816 176.300 0.301 0.000 0.969 92 D CA 1.296 55.423 54.000 0.211 0.000 0.842 92 D CB 0.255 41.171 40.800 0.194 0.000 0.957 92 D HN 0.515 nan 8.370 nan 0.000 0.484 93 C N 0.429 119.858 119.300 0.216 0.000 2.880 93 C HA 0.515 4.975 4.460 -0.000 0.000 0.320 93 C C -1.213 173.827 174.990 0.082 0.000 1.176 93 C CA -0.573 58.553 59.018 0.180 0.000 1.390 93 C CB 1.235 29.141 27.740 0.277 0.000 1.846 93 C HN -0.095 nan 8.230 nan 0.000 0.478 94 V N 6.616 126.535 119.914 0.009 0.000 2.444 94 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 94 V C -0.316 175.751 176.094 -0.046 0.000 1.022 94 V CA -0.261 62.031 62.300 -0.014 0.000 0.850 94 V CB 1.590 33.390 31.823 -0.038 0.000 0.992 94 V HN 0.738 nan 8.190 nan 0.000 0.426 95 I N 5.118 125.680 120.570 -0.013 0.000 2.355 95 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 95 I C -0.602 175.509 176.117 -0.010 0.000 0.999 95 I CA -0.830 60.458 61.300 -0.021 0.000 1.163 95 I CB 1.921 39.929 38.000 0.013 0.000 1.316 95 I HN 0.260 nan 8.210 nan 0.000 0.454 96 V N 5.095 124.991 119.914 -0.030 0.000 2.328 96 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 96 V C 0.916 177.011 176.094 0.002 0.000 1.021 96 V CA -0.251 62.044 62.300 -0.008 0.000 0.838 96 V CB 1.097 32.901 31.823 -0.032 0.000 0.999 96 V HN 0.924 nan 8.190 nan 0.000 0.447 97 T N 0.780 115.349 114.554 0.026 0.000 3.040 97 T HA 0.378 4.728 4.350 -0.000 0.000 0.266 97 T C 0.746 175.471 174.700 0.041 0.000 1.005 97 T CA 0.418 62.535 62.100 0.028 0.000 0.906 97 T CB 0.443 69.326 68.868 0.024 0.000 1.082 97 T HN 0.759 nan 8.240 nan 0.000 0.531 98 A N 0.775 123.631 122.820 0.060 0.000 2.546 98 A HA 0.630 4.950 4.320 -0.000 0.000 0.243 98 A C 1.067 178.691 177.584 0.068 0.000 1.063 98 A CA 0.582 52.665 52.037 0.078 0.000 0.757 98 A CB -0.828 18.248 19.000 0.127 0.000 0.991 98 A HN 1.502 nan 8.150 nan 0.000 0.503 99 G N 0.388 109.225 108.800 0.063 0.000 2.357 99 G HA2 0.309 4.269 3.960 -0.000 0.000 0.289 99 G HA3 0.309 4.269 3.960 -0.000 0.000 0.289 99 G C -0.946 173.982 174.900 0.047 0.000 1.302 99 G CA -0.734 44.406 45.100 0.066 0.000 0.936 99 G HN 0.858 nan 8.290 nan 0.000 0.513 100 L N 0.308 121.555 121.223 0.041 0.000 2.399 100 L HA 0.562 4.902 4.340 -0.000 0.000 0.265 100 L C 1.963 178.852 176.870 0.032 0.000 1.089 100 L CA 0.005 54.843 54.840 -0.002 0.000 0.802 100 L CB 1.768 43.767 42.059 -0.100 0.000 1.180 100 L HN 0.987 nan 8.230 nan 0.000 0.454 101 T N -2.778 111.804 114.554 0.047 0.000 2.990 101 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 101 T C 0.556 175.422 174.700 0.277 0.000 1.039 101 T CA 0.005 62.196 62.100 0.152 0.000 1.036 101 T CB 0.462 69.393 68.868 0.105 0.000 0.994 101 T HN 0.531 nan 8.240 nan 0.000 0.489 102 K N 0.551 121.024 120.400 0.122 0.000 2.234 102 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 102 K C -2.823 173.722 176.600 -0.091 0.000 1.006 102 K CA -2.232 54.147 56.287 0.154 0.000 0.854 102 K CB -0.200 32.391 32.500 0.152 0.000 1.497 102 K HN -0.162 nan 8.250 nan 0.000 0.417 106 E N 0.745 121.011 120.200 0.109 0.000 2.451 106 E HA 0.213 4.563 4.350 -0.000 0.000 0.194 106 E C -0.561 176.115 176.600 0.127 0.000 1.027 106 E CA -0.591 55.864 56.400 0.092 0.000 0.914 106 E CB 0.174 29.909 29.700 0.058 0.000 1.054 106 E HN 0.584 nan 8.360 nan 0.000 0.461 107 W N 2.078 123.372 121.300 -0.010 0.000 2.308 107 W HA 0.105 4.765 4.660 -0.000 0.000 0.324 107 W C -0.103 176.408 176.519 -0.013 0.000 1.387 107 W CA 0.380 57.717 57.345 -0.014 0.000 1.250 107 W CB 0.755 30.207 29.460 -0.012 0.000 1.257 107 W HN -0.219 nan 8.180 nan 0.000 0.554 108 S N 5.799 121.077 115.700 -0.703 0.000 2.614 108 S HA 0.370 4.840 4.470 -0.000 0.000 0.275 108 S C 0.681 174.756 174.600 -0.876 0.000 1.161 108 S CA -0.832 56.944 58.200 -0.706 0.000 0.969 108 S CB 0.971 63.986 63.200 -0.308 0.000 1.059 108 S HN 0.691 nan 8.310 nan 0.000 0.482 109 R N 2.773 122.729 120.500 -0.907 0.000 2.120 109 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 109 R C 1.205 177.336 176.300 -0.283 0.000 1.123 109 R CA 1.309 57.067 56.100 -0.570 0.000 0.975 109 R CB -0.298 29.768 30.300 -0.391 0.000 0.866 109 R HN 0.540 nan 8.270 nan 0.000 0.446 110 N N 0.899 119.453 118.700 -0.244 0.000 2.289 110 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 110 N C 0.871 176.334 175.510 -0.079 0.000 1.016 110 N CA 1.145 54.117 53.050 -0.129 0.000 0.872 110 N CB -0.217 38.202 38.487 -0.115 0.000 0.973 110 N HN 0.162 nan 8.380 nan 0.000 0.433 111 D N 0.142 120.481 120.400 -0.103 0.000 2.348 111 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 111 D C 1.678 178.048 176.300 0.116 0.000 0.970 111 D CA 0.248 54.248 54.000 -0.000 0.000 0.889 111 D CB 0.013 40.799 40.800 -0.025 0.000 0.912 111 D HN 0.322 nan 8.370 nan 0.000 0.524 112 L N 0.063 121.311 121.223 0.041 0.000 2.395 112 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 112 L C 2.206 179.213 176.870 0.228 0.000 1.130 112 L CA -0.051 54.872 54.840 0.138 0.000 0.826 112 L CB -0.221 41.851 42.059 0.022 0.000 0.941 112 L HN 0.032 nan 8.230 nan 0.000 0.451 113 L N 1.438 122.730 121.223 0.115 0.000 2.010 113 L HA -0.195 4.145 4.340 -0.000 0.000 0.219 113 L C -0.408 176.489 176.870 0.046 0.000 1.077 113 L CA 2.400 57.278 54.840 0.063 0.000 0.773 113 L CB -1.347 40.721 42.059 0.016 0.000 0.892 113 L HN 0.124 nan 8.230 nan 0.000 0.436 114 P HA -0.143 nan 4.420 nan 0.000 0.216 114 P C 1.289 178.435 177.300 -0.256 0.000 1.150 114 P CA 1.667 64.643 63.100 -0.206 0.000 0.837 114 P CB -0.121 31.332 31.700 -0.411 0.000 0.786 115 F N -0.755 119.194 119.950 -0.003 0.000 2.179 115 F HA -0.011 4.516 4.527 -0.000 0.000 0.292 115 F C 1.981 177.787 175.800 0.011 0.000 1.089 115 F CA 1.021 59.025 58.000 0.007 0.000 1.295 115 F CB -1.291 37.716 39.000 0.011 0.000 1.041 115 F HN -0.134 nan 8.300 nan 0.000 0.487 116 N N -0.637 118.190 118.700 0.211 0.000 2.424 116 N HA -0.048 4.691 4.740 -0.000 0.000 0.178 116 N C 1.901 177.450 175.510 0.065 0.000 1.060 116 N CA 0.644 53.766 53.050 0.120 0.000 0.901 116 N CB -0.309 38.237 38.487 0.099 0.000 0.979 116 N HN 0.095 nan 8.380 nan 0.000 0.451 117 S N 1.671 117.397 115.700 0.044 0.000 2.359 117 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 117 S C 1.776 176.381 174.600 0.009 0.000 1.035 117 S CA 1.390 59.598 58.200 0.013 0.000 1.018 117 S CB 0.002 63.199 63.200 -0.005 0.000 0.876 117 S HN 0.518 nan 8.310 nan 0.000 0.448 118 K N 0.435 120.843 120.400 0.013 0.000 2.217 118 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 118 K C 2.018 178.638 176.600 0.034 0.000 1.051 118 K CA 1.171 57.467 56.287 0.014 0.000 0.952 118 K CB -0.418 32.089 32.500 0.011 0.000 0.736 118 K HN 0.399 nan 8.250 nan 0.000 0.453 119 I N 1.551 122.154 120.570 0.055 0.000 2.163 119 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 119 I C 2.373 178.522 176.117 0.054 0.000 1.081 119 I CA 0.911 62.259 61.300 0.080 0.000 1.353 119 I CB -0.281 37.776 38.000 0.096 0.000 1.054 119 I HN 0.071 nan 8.210 nan 0.000 0.407 120 I N 0.780 121.367 120.570 0.028 0.000 2.208 120 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 120 I C 2.669 178.764 176.117 -0.035 0.000 1.097 120 I CA 1.607 62.902 61.300 -0.008 0.000 1.363 120 I CB -1.302 36.685 38.000 -0.022 0.000 1.051 120 I HN 0.334 nan 8.210 nan 0.000 0.413 121 R N 0.938 121.421 120.500 -0.028 0.000 2.096 121 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 121 R C 2.251 178.513 176.300 -0.063 0.000 1.127 121 R CA 1.783 57.856 56.100 -0.045 0.000 0.968 121 R CB -0.177 30.105 30.300 -0.031 0.000 0.861 121 R HN 0.441 nan 8.270 nan 0.000 0.440 122 E N 0.369 120.544 120.200 -0.041 0.000 2.072 122 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 122 E C 1.965 178.440 176.600 -0.207 0.000 0.985 122 E CA 1.272 57.629 56.400 -0.073 0.000 0.801 122 E CB -0.068 29.648 29.700 0.027 0.000 0.750 122 E HN 0.439 nan 8.360 nan 0.000 0.452 123 I N 0.783 121.262 120.570 -0.152 0.000 2.179 123 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 123 I C 2.571 178.537 176.117 -0.251 0.000 1.088 123 I CA 1.217 62.367 61.300 -0.250 0.000 1.357 123 I CB -0.541 37.423 38.000 -0.060 0.000 1.051 123 I HN 0.244 nan 8.210 nan 0.000 0.409 124 G N 0.042 108.741 108.800 -0.167 0.000 2.442 124 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 124 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 124 G C 1.562 176.360 174.900 -0.169 0.000 1.141 124 G CA 0.467 45.476 45.100 -0.152 0.000 0.763 124 G HN 0.428 nan 8.290 nan 0.000 0.554 125 Q N 0.087 119.778 119.800 -0.181 0.000 2.124 125 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 125 Q C 2.396 178.252 176.000 -0.241 0.000 0.977 125 Q CA 1.040 56.734 55.803 -0.181 0.000 0.850 125 Q CB -0.147 28.499 28.738 -0.153 0.000 0.901 125 Q HN 0.445 nan 8.270 nan 0.000 0.429 126 N N 0.465 118.966 118.700 -0.331 0.000 2.270 126 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 126 N C 1.804 177.195 175.510 -0.199 0.000 1.016 126 N CA 0.830 53.676 53.050 -0.340 0.000 0.870 126 N CB 0.089 38.167 38.487 -0.682 0.000 0.979 126 N HN 0.263 nan 8.380 nan 0.000 0.431 127 I N 1.438 121.900 120.570 -0.180 0.000 2.315 127 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 127 I C 2.523 178.574 176.117 -0.111 0.000 1.117 127 I CA 0.979 62.219 61.300 -0.099 0.000 1.404 127 I CB -0.124 37.813 38.000 -0.105 0.000 1.071 127 I HN 0.074 nan 8.210 nan 0.000 0.419 128 K N 1.477 121.789 120.400 -0.147 0.000 2.063 128 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 128 K C 2.216 178.708 176.600 -0.181 0.000 1.048 128 K CA 1.661 57.865 56.287 -0.137 0.000 0.928 128 K CB -0.017 32.403 32.500 -0.134 0.000 0.713 128 K HN 0.117 nan 8.250 nan 0.000 0.442 129 K N -0.840 119.380 120.400 -0.301 0.000 2.062 129 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 129 K C 1.451 177.738 176.600 -0.521 0.000 1.051 129 K CA 1.392 57.387 56.287 -0.487 0.000 0.941 129 K CB 0.026 32.050 32.500 -0.792 0.000 0.719 129 K HN 0.249 nan 8.250 nan 0.000 0.440 130 Y N -0.718 119.551 120.300 -0.051 0.000 2.524 130 Y HA 0.142 4.692 4.550 -0.000 0.000 0.270 130 Y C 0.558 176.445 175.900 -0.022 0.000 1.094 130 Y CA -0.631 57.451 58.100 -0.030 0.000 1.276 130 Y CB 0.838 39.282 38.460 -0.026 0.000 1.130 130 Y HN 0.156 nan 8.280 nan 0.000 0.536 131 C N -1.288 118.061 119.300 0.082 0.000 2.985 131 C HA 0.402 4.862 4.460 -0.000 0.000 0.332 131 C C 0.588 175.589 174.990 0.019 0.000 1.164 131 C CA -1.777 57.276 59.018 0.058 0.000 1.347 131 C CB 1.590 29.372 27.740 0.069 0.000 1.764 131 C HN 0.560 nan 8.230 nan 0.000 0.489 132 K N -0.007 120.414 120.400 0.034 0.000 2.671 132 K HA -0.272 4.048 4.320 -0.000 0.000 0.238 132 K C 0.875 177.534 176.600 0.098 0.000 0.912 132 K CA 1.788 58.112 56.287 0.062 0.000 0.712 132 K CB -0.983 31.557 32.500 0.067 0.000 1.237 132 K HN 0.922 nan 8.250 nan 0.000 0.460 133 T N -0.570 114.029 114.554 0.074 0.000 2.788 133 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 133 T C -0.619 174.119 174.700 0.064 0.000 1.007 133 T CA -0.605 61.552 62.100 0.095 0.000 1.005 133 T CB 0.324 69.224 68.868 0.052 0.000 1.012 133 T HN 0.177 nan 8.240 nan 0.000 0.530 134 F N 3.410 123.242 119.950 -0.198 0.000 2.404 134 F HA 0.583 5.110 4.527 -0.000 0.000 0.354 134 F C -0.562 175.072 175.800 -0.278 0.000 1.122 134 F CA -1.555 56.170 58.000 -0.458 0.000 1.080 134 F CB 0.312 38.505 39.000 -1.345 0.000 1.131 134 F HN 0.364 nan 8.300 nan 0.000 0.471 135 I N 7.676 127.817 120.570 -0.716 0.000 2.336 135 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 135 I C -0.524 175.188 176.117 -0.674 0.000 0.991 135 I CA -0.530 60.453 61.300 -0.528 0.000 1.227 135 I CB 1.409 39.203 38.000 -0.343 0.000 1.366 135 I HN 0.432 nan 8.210 nan 0.000 0.466 136 I N 6.898 127.215 120.570 -0.422 0.000 2.382 136 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 136 I C -0.339 175.665 176.117 -0.188 0.000 1.007 136 I CA -0.714 60.402 61.300 -0.307 0.000 1.142 136 I CB 1.691 39.589 38.000 -0.169 0.000 1.289 136 I HN 0.225 nan 8.210 nan 0.000 0.453 137 V N 7.227 127.027 119.914 -0.190 0.000 2.607 137 V HA 0.221 4.341 4.120 -0.000 0.000 0.289 137 V C 0.698 176.736 176.094 -0.092 0.000 1.053 137 V CA -0.175 62.042 62.300 -0.138 0.000 0.996 137 V CB 1.942 33.661 31.823 -0.173 0.000 0.995 137 V HN 0.602 nan 8.190 nan 0.000 0.476 138 V N 1.620 121.500 119.914 -0.056 0.000 3.371 138 V HA 0.040 4.160 4.120 -0.000 0.000 0.246 138 V C 1.022 177.113 176.094 -0.006 0.000 1.303 138 V CA 0.401 62.682 62.300 -0.033 0.000 1.156 138 V CB 0.633 32.449 31.823 -0.011 0.000 0.929 138 V HN 0.938 nan 8.190 nan 0.000 0.459 139 T N 2.953 117.507 114.554 0.000 0.000 2.891 139 T HA 0.007 4.357 4.350 -0.000 0.000 0.296 139 T C 0.214 174.935 174.700 0.034 0.000 1.025 139 T CA 0.607 62.722 62.100 0.025 0.000 1.149 139 T CB -0.081 68.798 68.868 0.018 0.000 1.007 139 T HN 0.232 nan 8.240 nan 0.000 0.528 140 N N 3.917 122.656 118.700 0.065 0.000 2.515 140 N HA 0.268 5.008 4.740 -0.000 0.000 0.279 140 N C -2.425 173.108 175.510 0.039 0.000 1.164 140 N CA -1.810 51.281 53.050 0.069 0.000 0.982 140 N CB 0.980 39.526 38.487 0.099 0.000 1.170 140 N HN 0.348 nan 8.380 nan 0.000 0.474 141 P HA -0.007 nan 4.420 nan 0.000 0.275 141 P C 1.294 178.611 177.300 0.029 0.000 1.276 141 P CA -0.313 62.795 63.100 0.013 0.000 0.782 141 P CB 0.801 32.491 31.700 -0.017 0.000 0.851 142 L N 4.343 125.607 121.223 0.067 0.000 1.976 142 L HA -0.225 4.115 4.340 -0.000 0.000 0.223 142 L C 1.479 178.353 176.870 0.006 0.000 1.081 142 L CA 2.373 57.235 54.840 0.037 0.000 0.784 142 L CB -1.019 41.070 42.059 0.050 0.000 0.896 142 L HN 0.376 nan 8.230 nan 0.000 0.438 143 D N -1.008 119.416 120.400 0.040 0.000 2.178 143 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 143 D C 2.207 178.527 176.300 0.033 0.000 0.980 143 D CA 1.475 55.505 54.000 0.051 0.000 0.842 143 D CB -0.143 40.706 40.800 0.082 0.000 0.948 143 D HN 0.536 nan 8.370 nan 0.000 0.472 144 C N 0.996 120.306 119.300 0.016 0.000 2.453 144 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 144 C C 2.701 177.675 174.990 -0.027 0.000 1.262 144 C CA 0.331 59.353 59.018 0.008 0.000 1.718 144 C CB -0.770 26.971 27.740 0.002 0.000 2.031 144 C HN 0.219 nan 8.230 nan 0.000 0.480 145 M N 0.801 120.376 119.600 -0.042 0.000 2.213 145 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 145 M C 2.048 178.255 176.300 -0.155 0.000 1.062 145 M CA 1.314 56.571 55.300 -0.071 0.000 1.105 145 M CB -1.452 31.119 32.600 -0.048 0.000 1.385 145 M HN 0.331 nan 8.290 nan 0.000 0.417 146 V N 0.264 120.040 119.914 -0.230 0.000 2.427 146 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 146 V C 2.472 178.184 176.094 -0.638 0.000 1.051 146 V CA 1.776 63.779 62.300 -0.496 0.000 1.048 146 V CB -0.861 30.558 31.823 -0.672 0.000 0.666 146 V HN 0.477 nan 8.190 nan 0.000 0.456 147 K N 0.129 120.329 120.400 -0.334 0.000 2.057 147 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 147 K C 2.095 178.670 176.600 -0.040 0.000 1.050 147 K CA 1.412 57.675 56.287 -0.041 0.000 0.935 147 K CB -0.150 32.471 32.500 0.202 0.000 0.715 147 K HN 0.311 nan 8.250 nan 0.000 0.439 148 V N 1.465 121.341 119.914 -0.063 0.000 2.287 148 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 148 V C 2.440 178.486 176.094 -0.081 0.000 1.053 148 V CA 2.042 64.312 62.300 -0.050 0.000 1.027 148 V CB -0.443 31.352 31.823 -0.046 0.000 0.646 148 V HN 0.467 nan 8.190 nan 0.000 0.447 149 M N -0.286 119.232 119.600 -0.136 0.000 2.117 149 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 149 M C 2.142 178.355 176.300 -0.145 0.000 1.065 149 M CA 1.997 57.206 55.300 -0.152 0.000 1.114 149 M CB -1.022 31.458 32.600 -0.200 0.000 1.361 149 M HN 0.445 nan 8.290 nan 0.000 0.408 150 C N 0.645 119.848 119.300 -0.162 0.000 2.432 150 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 150 C C 2.378 177.353 174.990 -0.025 0.000 1.249 150 C CA 1.687 60.665 59.018 -0.066 0.000 1.725 150 C CB -1.160 26.636 27.740 0.094 0.000 2.028 150 C HN 0.678 nan 8.230 nan 0.000 0.477 151 E N 0.578 120.775 120.200 -0.005 0.000 2.077 151 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 151 E C 2.347 178.925 176.600 -0.035 0.000 0.989 151 E CA 1.407 57.803 56.400 -0.006 0.000 0.800 151 E CB -0.279 29.427 29.700 0.010 0.000 0.746 151 E HN 0.755 nan 8.360 nan 0.000 0.452 152 A N 1.358 124.146 122.820 -0.054 0.000 1.930 152 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 152 A C 2.314 179.847 177.584 -0.085 0.000 1.176 152 A CA 1.509 53.505 52.037 -0.069 0.000 0.632 152 A CB -0.352 18.602 19.000 -0.078 0.000 0.819 152 A HN 0.298 nan 8.150 nan 0.000 0.445 153 S N -1.781 113.864 115.700 -0.091 0.000 2.446 153 S HA 0.311 4.780 4.470 -0.000 0.000 0.225 153 S C 1.645 176.197 174.600 -0.080 0.000 1.016 153 S CA 1.229 59.371 58.200 -0.097 0.000 0.943 153 S CB -0.522 62.614 63.200 -0.107 0.000 0.786 153 S HN 1.883 nan 8.310 nan 0.000 0.508 154 G N 1.189 109.949 108.800 -0.066 0.000 2.168 154 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 154 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 154 G C 0.285 175.153 174.900 -0.053 0.000 0.977 154 G CA 0.443 45.509 45.100 -0.057 0.000 0.659 154 G HN 1.591 nan 8.290 nan 0.000 0.533 155 V N -2.175 117.706 119.914 -0.055 0.000 3.185 155 V HA 0.687 4.807 4.120 -0.000 0.000 0.305 155 V C -0.995 175.075 176.094 -0.040 0.000 1.090 155 V CA -1.894 60.380 62.300 -0.042 0.000 1.107 155 V CB 0.410 32.204 31.823 -0.048 0.000 1.061 155 V HN 0.094 nan 8.190 nan 0.000 0.480 156 P HA 0.164 nan 4.420 nan 0.000 0.268 156 P C 1.101 178.381 177.300 -0.032 0.000 1.208 156 P CA 0.493 63.575 63.100 -0.030 0.000 0.777 156 P CB 0.446 32.149 31.700 0.006 0.000 0.875 157 T N -2.057 112.438 114.554 -0.098 0.000 2.962 157 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 157 T C 1.152 175.887 174.700 0.058 0.000 1.088 157 T CA 1.105 63.138 62.100 -0.112 0.000 1.127 157 T CB -0.782 67.790 68.868 -0.494 0.000 0.883 157 T HN 0.479 nan 8.240 nan 0.000 0.493 158 N N 0.514 119.258 118.700 0.074 0.000 2.461 158 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 158 N C 1.070 176.713 175.510 0.221 0.000 1.134 158 N CA 0.199 53.336 53.050 0.145 0.000 0.878 158 N CB -0.180 38.377 38.487 0.116 0.000 0.972 158 N HN 0.338 nan 8.380 nan 0.000 0.456 159 M N 0.694 120.390 119.600 0.161 0.000 2.404 159 M HA 0.394 4.874 4.480 -0.000 0.000 0.271 159 M C 0.033 176.260 176.300 -0.121 0.000 1.128 159 M CA -0.220 55.192 55.300 0.187 0.000 0.982 159 M CB -0.065 32.610 32.600 0.124 0.000 1.445 159 M HN 0.145 nan 8.290 nan 0.000 0.495 160 I N 0.667 121.170 120.570 -0.112 0.000 2.722 160 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 160 I C -1.286 174.763 176.117 -0.113 0.000 1.161 160 I CA -0.484 60.649 61.300 -0.277 0.000 1.032 160 I CB 1.883 39.776 38.000 -0.178 0.000 1.244 160 I HN 0.352 nan 8.210 nan 0.000 0.421 161 C N 3.410 122.553 119.300 -0.262 0.000 3.320 161 C HA 0.983 5.443 4.460 -0.000 0.000 0.335 161 C C -0.210 174.687 174.990 -0.157 0.000 1.430 161 C CA -0.283 58.695 59.018 -0.067 0.000 1.271 161 C CB 0.908 28.671 27.740 0.038 0.000 1.609 161 C HN 1.075 nan 8.230 nan 0.000 0.457 162 G N 1.090 109.853 108.800 -0.062 0.000 2.513 162 G HA2 0.597 4.557 3.960 -0.000 0.000 0.317 162 G HA3 0.597 4.557 3.960 -0.000 0.000 0.317 162 G C -0.785 174.090 174.900 -0.043 0.000 1.277 162 G CA -0.416 44.633 45.100 -0.085 0.000 0.955 162 G HN 0.979 nan 8.290 nan 0.000 0.484 163 M N 2.712 122.276 119.600 -0.060 0.000 2.162 163 M HA 0.574 5.053 4.480 -0.000 0.000 0.356 163 M C 0.349 176.577 176.300 -0.120 0.000 1.303 163 M CA -0.059 55.210 55.300 -0.051 0.000 1.116 163 M CB 0.814 33.392 32.600 -0.036 0.000 1.632 163 M HN 0.771 nan 8.290 nan 0.000 0.469 164 A N 3.919 126.661 122.820 -0.129 0.000 1.547 164 A HA 0.053 4.373 4.320 -0.000 0.000 0.206 164 A C 1.519 179.034 177.584 -0.117 0.000 1.773 164 A CA 0.208 52.067 52.037 -0.297 0.000 1.530 164 A CB -0.648 18.141 19.000 -0.351 0.000 1.435 164 A HN 0.753 nan 8.150 nan 0.000 0.420 165 C N 0.790 120.087 119.300 -0.005 0.000 2.419 165 C HA -0.045 4.415 4.460 -0.000 0.000 0.281 165 C C 2.609 177.632 174.990 0.055 0.000 1.336 165 C CA 1.702 60.755 59.018 0.058 0.000 1.770 165 C CB -1.266 26.523 27.740 0.082 0.000 1.929 165 C HN 0.685 nan 8.230 nan 0.000 0.509 166 M N 0.014 119.634 119.600 0.034 0.000 2.175 166 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 166 M C 2.041 178.359 176.300 0.030 0.000 1.063 166 M CA 1.554 56.876 55.300 0.036 0.000 1.119 166 M CB -0.190 32.430 32.600 0.032 0.000 1.377 166 M HN 0.394 nan 8.290 nan 0.000 0.415 167 L N 0.646 121.879 121.223 0.016 0.000 2.005 167 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 167 L C 1.707 178.605 176.870 0.047 0.000 1.072 167 L CA 2.036 56.889 54.840 0.022 0.000 0.744 167 L CB -0.939 41.125 42.059 0.008 0.000 0.895 167 L HN 0.243 nan 8.230 nan 0.000 0.433 168 D N -0.557 119.894 120.400 0.084 0.000 2.123 168 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 168 D C 2.211 178.571 176.300 0.101 0.000 0.992 168 D CA 1.662 55.728 54.000 0.111 0.000 0.833 168 D CB -0.105 40.788 40.800 0.154 0.000 0.954 168 D HN 0.387 nan 8.370 nan 0.000 0.455 169 S N 0.094 115.863 115.700 0.116 0.000 2.383 169 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 169 S C 2.090 176.744 174.600 0.091 0.000 1.026 169 S CA 1.054 59.354 58.200 0.166 0.000 0.981 169 S CB -0.400 62.875 63.200 0.124 0.000 0.818 169 S HN 0.403 nan 8.310 nan 0.000 0.472 170 G N 1.715 110.530 108.800 0.024 0.000 2.408 170 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.217 170 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.217 170 G C 1.500 176.326 174.900 -0.122 0.000 1.150 170 G CA 0.378 45.456 45.100 -0.037 0.000 0.776 170 G HN 0.393 nan 8.290 nan 0.000 0.542 171 R N -0.851 119.561 120.500 -0.146 0.000 2.070 171 R HA -0.012 4.328 4.340 -0.000 0.000 0.233 171 R C 2.281 178.256 176.300 -0.541 0.000 1.137 171 R CA 1.183 57.031 56.100 -0.420 0.000 0.945 171 R CB -0.647 29.498 30.300 -0.257 0.000 0.845 171 R HN 0.297 nan 8.270 nan 0.000 0.430 172 F N 2.111 121.885 119.950 -0.294 0.000 2.091 172 F HA -0.225 4.302 4.527 0.000 0.000 0.299 172 F C 2.056 177.780 175.800 -0.126 0.000 1.103 172 F CA 1.657 59.591 58.000 -0.111 0.000 1.228 172 F CB -0.377 38.614 39.000 -0.015 0.000 0.984 172 F HN -0.111 nan 8.300 nan 0.000 0.477 173 R N -0.616 119.834 120.500 -0.084 0.000 2.096 173 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 173 R C 2.296 178.506 176.300 -0.150 0.000 1.127 173 R CA 1.442 57.439 56.100 -0.171 0.000 0.968 173 R CB -0.397 29.827 30.300 -0.126 0.000 0.861 173 R HN 0.095 nan 8.270 nan 0.000 0.440 174 R N 0.167 120.539 120.500 -0.213 0.000 2.092 174 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 174 R C 1.658 177.933 176.300 -0.042 0.000 1.119 174 R CA 1.581 57.575 56.100 -0.178 0.000 0.970 174 R CB -0.465 29.672 30.300 -0.272 0.000 0.864 174 R HN 0.216 nan 8.270 nan 0.000 0.440 175 Y N -0.631 119.677 120.300 0.014 0.000 2.200 175 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 175 Y C 2.341 178.254 175.900 0.022 0.000 1.137 175 Y CA 0.740 58.865 58.100 0.041 0.000 1.163 175 Y CB -0.921 37.591 38.460 0.086 0.000 0.988 175 Y HN -0.142 nan 8.280 nan 0.000 0.518 176 V N 0.016 120.002 119.914 0.120 0.000 2.343 176 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 176 V C 2.584 178.654 176.094 -0.040 0.000 1.051 176 V CA 1.644 63.940 62.300 -0.008 0.000 1.036 176 V CB -1.412 30.311 31.823 -0.166 0.000 0.654 176 V HN 0.422 nan 8.190 nan 0.000 0.451 177 A N -0.097 122.694 122.820 -0.049 0.000 1.908 177 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 177 A C 2.010 179.588 177.584 -0.011 0.000 1.181 177 A CA 2.158 54.164 52.037 -0.052 0.000 0.627 177 A CB -0.656 18.313 19.000 -0.051 0.000 0.818 177 A HN 0.535 nan 8.150 nan 0.000 0.445 178 D N -0.068 120.352 120.400 0.034 0.000 2.117 178 D HA -0.048 4.592 4.640 -0.000 0.000 0.197 178 D C 2.244 178.569 176.300 0.042 0.000 0.987 178 D CA 1.537 55.568 54.000 0.052 0.000 0.829 178 D CB -0.440 40.420 40.800 0.101 0.000 0.961 178 D HN 0.422 nan 8.370 nan 0.000 0.460 179 A N 0.318 123.166 122.820 0.046 0.000 1.933 179 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 179 A C 2.251 179.844 177.584 0.016 0.000 1.175 179 A CA 0.923 52.982 52.037 0.037 0.000 0.628 179 A CB -0.537 18.489 19.000 0.043 0.000 0.814 179 A HN 0.242 nan 8.150 nan 0.000 0.444 180 L N -1.209 120.004 121.223 -0.017 0.000 2.529 180 L HA 0.102 4.442 4.340 -0.000 0.000 0.223 180 L C 0.518 177.386 176.870 -0.003 0.000 1.113 180 L CA 0.376 55.198 54.840 -0.030 0.000 0.861 180 L CB -0.008 41.966 42.059 -0.141 0.000 1.012 180 L HN 0.259 nan 8.230 nan 0.000 0.461 181 S N 0.191 115.890 115.700 -0.000 0.000 3.797 181 S HA -0.099 4.371 4.470 -0.000 0.000 0.374 181 S C -0.126 174.474 174.600 0.000 0.000 0.970 181 S CA 0.598 58.803 58.200 0.008 0.000 1.177 181 S CB -1.664 61.549 63.200 0.022 0.000 0.891 181 S HN 0.373 nan 8.310 nan 0.000 0.491 182 V N -2.228 117.674 119.914 -0.020 0.000 3.130 182 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 182 V C 0.421 176.497 176.094 -0.030 0.000 1.158 182 V CA -0.603 61.682 62.300 -0.025 0.000 1.029 182 V CB 1.912 33.706 31.823 -0.049 0.000 1.057 182 V HN 0.423 nan 8.190 nan 0.000 0.436 183 S N 2.347 118.031 115.700 -0.027 0.000 2.549 183 S HA 0.330 4.800 4.470 -0.000 0.000 0.283 183 S C -0.915 173.658 174.600 -0.044 0.000 1.320 183 S CA -0.402 57.781 58.200 -0.029 0.000 1.058 183 S CB 0.880 64.067 63.200 -0.022 0.000 0.882 183 S HN 0.852 nan 8.310 nan 0.000 0.498 184 P HA -0.115 nan 4.420 nan 0.000 0.225 184 P C 1.246 178.512 177.300 -0.057 0.000 1.148 184 P CA 0.566 63.628 63.100 -0.063 0.000 0.779 184 P CB 0.075 31.736 31.700 -0.064 0.000 0.780 185 R N 1.560 122.035 120.500 -0.042 0.000 2.105 185 R HA -0.131 4.208 4.340 -0.000 0.000 0.239 185 R C 1.240 177.518 176.300 -0.038 0.000 1.135 185 R CA 1.801 57.881 56.100 -0.034 0.000 0.967 185 R CB -1.382 28.903 30.300 -0.024 0.000 0.861 185 R HN 0.049 nan 8.270 nan 0.000 0.442 186 D N -0.266 120.107 120.400 -0.044 0.000 2.358 186 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 186 D C -0.665 175.589 176.300 -0.078 0.000 1.123 186 D CA 0.121 54.093 54.000 -0.047 0.000 0.833 186 D CB 0.632 41.411 40.800 -0.033 0.000 0.946 186 D HN -0.012 nan 8.370 nan 0.000 0.505 187 V N 1.535 121.392 119.914 -0.095 0.000 2.384 187 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 187 V C -0.225 175.796 176.094 -0.121 0.000 1.020 187 V CA -0.703 61.515 62.300 -0.137 0.000 0.850 187 V CB 1.781 33.502 31.823 -0.169 0.000 0.987 187 V HN -0.144 nan 8.190 nan 0.000 0.436 188 Q N 3.613 123.345 119.800 -0.112 0.000 2.368 188 Q HA 0.765 5.105 4.340 -0.000 0.000 0.256 188 Q C -0.258 175.666 176.000 -0.127 0.000 0.980 188 Q CA 0.141 55.895 55.803 -0.082 0.000 0.887 188 Q CB 1.826 30.543 28.738 -0.036 0.000 1.221 188 Q HN 0.939 nan 8.270 nan 0.000 0.458 189 A N 2.209 124.937 122.820 -0.153 0.000 2.455 189 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 189 A C -0.762 176.843 177.584 0.036 0.000 1.040 189 A CA -0.623 51.262 52.037 -0.254 0.000 0.697 189 A CB 1.600 20.078 19.000 -0.871 0.000 1.265 189 A HN 0.503 nan 8.150 nan 0.000 0.407 190 T N 1.304 115.991 114.554 0.222 0.000 2.863 190 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 190 T C -0.734 174.167 174.700 0.335 0.000 1.009 190 T CA -0.369 61.881 62.100 0.250 0.000 0.989 190 T CB 1.551 70.482 68.868 0.105 0.000 1.004 190 T HN 0.545 nan 8.240 nan 0.000 0.455 191 V N 4.805 124.852 119.914 0.221 0.000 2.459 191 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 191 V C 0.057 176.219 176.094 0.113 0.000 1.029 191 V CA -0.769 61.603 62.300 0.121 0.000 0.874 191 V CB 1.098 32.962 31.823 0.070 0.000 0.985 191 V HN 0.810 nan 8.190 nan 0.000 0.438 192 I N 1.657 122.296 120.570 0.114 0.000 3.067 192 I HA 1.092 5.262 4.170 -0.000 0.000 0.312 192 I C 0.415 176.654 176.117 0.204 0.000 1.073 192 I CA -0.353 61.036 61.300 0.148 0.000 1.016 192 I CB 2.227 40.294 38.000 0.112 0.000 1.227 192 I HN 0.907 nan 8.210 nan 0.000 0.456 193 G N 1.413 110.379 108.800 0.277 0.000 2.428 193 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.202 193 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.202 193 G C -0.459 174.488 174.900 0.078 0.000 1.247 193 G CA -0.185 45.015 45.100 0.165 0.000 1.020 193 G HN 0.953 nan 8.290 nan 0.000 0.529 194 T N -0.639 113.917 114.554 0.002 0.000 2.845 194 T HA 0.479 4.828 4.350 -0.000 0.000 0.288 194 T C 0.386 175.131 174.700 0.075 0.000 0.980 194 T CA 0.179 62.295 62.100 0.028 0.000 1.071 194 T CB 0.642 69.491 68.868 -0.032 0.000 0.941 194 T HN 1.022 nan 8.240 nan 0.000 0.487 195 H N 3.034 122.109 119.070 0.008 0.000 3.432 195 H HA 0.492 5.048 4.556 -0.000 0.000 0.252 195 H C 0.474 175.801 175.328 -0.001 0.000 1.397 195 H CA 1.180 57.239 56.048 0.017 0.000 1.549 195 H CB -0.797 28.984 29.762 0.030 0.000 1.699 195 H HN 0.855 nan 8.280 nan 0.000 0.523 196 G N 2.662 111.348 108.800 -0.189 0.000 2.490 196 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.308 196 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.308 196 G C -0.075 174.747 174.900 -0.130 0.000 1.286 196 G CA -0.398 44.579 45.100 -0.205 0.000 0.825 196 G HN 0.320 nan 8.290 nan 0.000 0.479 197 D N -0.666 119.671 120.400 -0.106 0.000 2.265 197 D HA -0.062 4.577 4.640 -0.000 0.000 0.208 197 D C 1.847 178.115 176.300 -0.052 0.000 0.977 197 D CA 1.045 55.007 54.000 -0.063 0.000 0.871 197 D CB -0.035 40.732 40.800 -0.055 0.000 0.925 197 D HN 0.241 nan 8.370 nan 0.000 0.485 198 C N 1.104 120.367 119.300 -0.061 0.000 2.754 198 C HA 0.236 4.696 4.460 -0.000 0.000 0.276 198 C C 1.221 176.187 174.990 -0.041 0.000 1.264 198 C CA -0.726 58.260 59.018 -0.053 0.000 1.700 198 C CB -1.795 25.903 27.740 -0.070 0.000 1.885 198 C HN 0.316 nan 8.230 nan 0.000 0.607 199 M N -0.034 119.547 119.600 -0.031 0.000 2.245 199 M HA 0.284 4.764 4.480 -0.000 0.000 0.312 199 M C -0.647 175.653 176.300 0.001 0.000 1.070 199 M CA 1.126 56.427 55.300 0.001 0.000 1.162 199 M CB 0.223 32.832 32.600 0.015 0.000 1.448 199 M HN -0.093 nan 8.290 nan 0.000 0.446 200 V N 2.291 122.225 119.914 0.034 0.000 2.305 200 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 200 V C -2.428 173.665 176.094 -0.001 0.000 1.020 200 V CA -1.556 60.765 62.300 0.034 0.000 0.811 200 V CB 0.697 32.590 31.823 0.117 0.000 1.031 200 V HN 0.724 nan 8.190 nan 0.000 0.439 201 P HA 0.278 nan 4.420 nan 0.000 0.276 201 P C -0.200 177.117 177.300 0.027 0.000 1.253 201 P CA -0.068 62.848 63.100 -0.308 0.000 0.766 201 P CB 0.604 31.789 31.700 -0.859 0.000 0.845 202 L N 4.262 125.662 121.223 0.295 0.000 2.399 202 L HA 0.062 4.401 4.340 -0.000 0.000 0.257 202 L C 1.596 178.739 176.870 0.456 0.000 1.236 202 L CA -0.365 54.694 54.840 0.366 0.000 1.144 202 L CB -0.136 42.155 42.059 0.385 0.000 1.379 202 L HN 0.248 nan 8.230 nan 0.000 0.414 203 V N 1.342 121.490 119.914 0.391 0.000 2.332 203 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 203 V C 2.624 178.826 176.094 0.179 0.000 1.055 203 V CA 1.998 64.510 62.300 0.352 0.000 1.038 203 V CB -0.606 31.366 31.823 0.249 0.000 0.651 203 V HN 0.796 nan 8.190 nan 0.000 0.450 204 R N -1.103 119.464 120.500 0.111 0.000 2.127 204 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 204 R C 2.016 178.244 176.300 -0.120 0.000 1.134 204 R CA 1.800 57.872 56.100 -0.047 0.000 0.975 204 R CB -0.203 30.004 30.300 -0.154 0.000 0.865 204 R HN 0.580 nan 8.270 nan 0.000 0.447 205 Y N 0.020 120.363 120.300 0.072 0.000 2.490 205 Y HA 0.197 4.747 4.550 -0.000 0.000 0.281 205 Y C 0.349 176.254 175.900 0.010 0.000 1.174 205 Y CA -0.265 57.863 58.100 0.046 0.000 1.295 205 Y CB 0.193 38.688 38.460 0.057 0.000 1.062 205 Y HN -0.049 nan 8.280 nan 0.000 0.522 206 I N 1.582 122.210 120.570 0.098 0.000 2.752 206 I HA -0.024 4.146 4.170 -0.000 0.000 0.289 206 I C 0.585 176.687 176.117 -0.026 0.000 1.197 206 I CA 0.637 61.911 61.300 -0.043 0.000 1.432 206 I CB 0.306 38.218 38.000 -0.145 0.000 1.359 206 I HN 0.117 nan 8.210 nan 0.000 0.571 207 T N 2.119 116.641 114.554 -0.053 0.000 2.906 207 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 207 T C 0.195 174.838 174.700 -0.096 0.000 1.075 207 T CA -0.793 61.289 62.100 -0.030 0.000 1.005 207 T CB 2.198 71.080 68.868 0.023 0.000 1.136 207 T HN 0.195 nan 8.240 nan 0.000 0.498 208 V N 0.302 120.166 119.914 -0.084 0.000 3.359 208 V HA 0.235 4.354 4.120 -0.000 0.000 0.245 208 V C -1.237 174.856 176.094 -0.002 0.000 1.247 208 V CA -0.171 62.049 62.300 -0.134 0.000 1.145 208 V CB -1.147 30.459 31.823 -0.361 0.000 0.906 208 V HN 0.706 nan 8.190 nan 0.000 0.464 209 P HA 0.106 nan 4.420 nan 0.000 0.323 209 P C 0.618 178.052 177.300 0.222 0.000 1.374 209 P CA 0.099 63.276 63.100 0.127 0.000 0.798 209 P CB 0.084 31.829 31.700 0.076 0.000 1.763 210 Q N -2.387 117.490 119.800 0.128 0.000 1.878 210 Q HA -0.342 3.998 4.340 -0.000 0.000 0.169 210 Q C 1.652 177.702 176.000 0.083 0.000 2.892 210 Q CA 2.582 58.436 55.803 0.084 0.000 0.390 210 Q CB -1.890 26.872 28.738 0.040 0.000 0.392 210 Q HN 0.292 nan 8.270 nan 0.000 0.434 211 K N -0.067 120.375 120.400 0.070 0.000 2.148 211 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 211 K C 1.452 177.994 176.600 -0.097 0.000 1.050 211 K CA 1.608 57.867 56.287 -0.047 0.000 0.942 211 K CB -0.433 31.984 32.500 -0.138 0.000 0.724 211 K HN 0.350 nan 8.250 nan 0.000 0.446 212 F N 0.084 120.034 119.950 -0.000 0.000 2.325 212 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 212 F C 1.783 177.586 175.800 0.005 0.000 1.090 212 F CA 0.722 58.724 58.000 0.002 0.000 1.392 212 F CB -0.161 38.840 39.000 0.001 0.000 1.053 212 F HN -0.052 nan 8.300 nan 0.000 0.521 213 I N -0.102 120.576 120.570 0.179 0.000 2.193 213 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 213 I C 2.245 178.396 176.117 0.057 0.000 1.084 213 I CA 1.246 62.609 61.300 0.105 0.000 1.365 213 I CB -0.493 37.556 38.000 0.082 0.000 1.064 213 I HN -0.006 nan 8.210 nan 0.000 0.410 214 K N 0.669 121.088 120.400 0.031 0.000 2.103 214 K HA -0.198 4.121 4.320 -0.000 0.000 0.207 214 K C 1.223 177.818 176.600 -0.008 0.000 1.048 214 K CA 1.480 57.770 56.287 0.004 0.000 0.930 214 K CB -0.240 32.252 32.500 -0.014 0.000 0.716 214 K HN 0.290 nan 8.250 nan 0.000 0.444 215 D N 0.046 120.431 120.400 -0.025 0.000 2.363 215 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 215 D C 0.868 177.171 176.300 0.005 0.000 1.020 215 D CA 0.727 54.706 54.000 -0.035 0.000 0.892 215 D CB 0.046 40.787 40.800 -0.098 0.000 0.900 215 D HN 0.346 nan 8.370 nan 0.000 0.531 219 V N 1.264 121.242 119.914 0.107 0.000 3.007 219 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 219 V C -0.439 175.698 176.094 0.071 0.000 1.120 219 V CA 0.541 62.887 62.300 0.078 0.000 0.980 219 V CB 2.412 34.275 31.823 0.067 0.000 1.033 219 V HN 0.636 nan 8.190 nan 0.000 0.429 220 T N 0.766 115.354 114.554 0.057 0.000 2.952 220 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 220 T C 0.720 175.452 174.700 0.054 0.000 1.024 220 T CA -0.256 61.874 62.100 0.050 0.000 1.029 220 T CB 1.668 70.560 68.868 0.039 0.000 1.094 220 T HN 0.732 nan 8.240 nan 0.000 0.515 221 E N 0.195 120.424 120.200 0.048 0.000 2.077 221 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 221 E C 2.004 178.634 176.600 0.051 0.000 0.989 221 E CA 0.870 57.301 56.400 0.050 0.000 0.800 221 E CB -0.049 29.676 29.700 0.041 0.000 0.746 221 E HN 0.696 nan 8.360 nan 0.000 0.452 222 K N 1.375 121.799 120.400 0.041 0.000 2.057 222 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 222 K C 1.465 178.091 176.600 0.043 0.000 1.049 222 K CA 0.715 57.024 56.287 0.036 0.000 0.931 222 K CB 0.022 32.538 32.500 0.026 0.000 0.714 222 K HN 0.040 nan 8.250 nan 0.000 0.440 226 E N 1.837 122.096 120.200 0.099 0.000 2.077 226 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 226 E C 1.629 178.273 176.600 0.072 0.000 0.989 226 E CA 2.132 58.580 56.400 0.080 0.000 0.800 226 E CB 0.116 29.848 29.700 0.053 0.000 0.746 226 E HN 0.486 nan 8.360 nan 0.000 0.452 227 E N -0.178 120.061 120.200 0.064 0.000 2.110 227 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 227 E C 2.256 178.907 176.600 0.084 0.000 0.988 227 E CA 1.146 57.574 56.400 0.046 0.000 0.804 227 E CB -0.181 29.530 29.700 0.019 0.000 0.745 227 E HN 0.359 nan 8.360 nan 0.000 0.458 228 I N 1.223 121.876 120.570 0.139 0.000 2.315 228 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 228 I C 2.524 178.786 176.117 0.240 0.000 1.117 228 I CA 0.884 62.323 61.300 0.232 0.000 1.404 228 I CB -0.228 37.964 38.000 0.319 0.000 1.071 228 I HN 0.086 nan 8.210 nan 0.000 0.419 229 A N 0.290 123.201 122.820 0.153 0.000 1.902 229 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 229 A C 2.227 179.794 177.584 -0.028 0.000 1.181 229 A CA 1.412 53.414 52.037 -0.059 0.000 0.623 229 A CB -0.375 18.598 19.000 -0.046 0.000 0.818 229 A HN 0.304 nan 8.150 nan 0.000 0.443 230 E N -0.692 119.529 120.200 0.035 0.000 2.077 230 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 230 E C 1.815 178.473 176.600 0.097 0.000 0.989 230 E CA 1.400 57.823 56.400 0.039 0.000 0.800 230 E CB -0.654 29.063 29.700 0.028 0.000 0.746 230 E HN 0.920 nan 8.360 nan 0.000 0.452 231 H N 0.107 119.168 119.070 -0.016 0.000 2.387 231 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 231 H C 1.692 177.081 175.328 0.101 0.000 1.090 231 H CA 1.567 57.592 56.048 -0.038 0.000 1.332 231 H CB 0.458 30.075 29.762 -0.241 0.000 1.386 231 H HN 0.047 nan 8.280 nan 0.000 0.516 232 T N 0.826 115.504 114.554 0.207 0.000 2.684 232 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 232 T C 1.840 176.584 174.700 0.073 0.000 1.036 232 T CA 1.759 63.943 62.100 0.140 0.000 1.148 232 T CB -0.111 68.722 68.868 -0.058 0.000 0.863 232 T HN 0.414 nan 8.240 nan 0.000 0.436 233 K N 0.933 121.351 120.400 0.030 0.000 2.103 233 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 233 K C 2.022 178.659 176.600 0.061 0.000 1.048 233 K CA 1.421 57.720 56.287 0.020 0.000 0.930 233 K CB -0.267 32.231 32.500 -0.003 0.000 0.716 233 K HN 0.420 nan 8.250 nan 0.000 0.444 234 V N -2.352 117.627 119.914 0.108 0.000 3.342 234 V HA 0.180 4.300 4.120 -0.000 0.000 0.322 234 V C 1.205 177.401 176.094 0.169 0.000 1.370 234 V CA 0.097 62.474 62.300 0.129 0.000 1.170 234 V CB 0.673 32.561 31.823 0.107 0.000 1.101 234 V HN 0.015 nan 8.190 nan 0.000 0.442 235 S N 1.815 117.623 115.700 0.180 0.000 2.423 235 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 235 S C 1.990 176.665 174.600 0.124 0.000 1.014 235 S CA 1.635 59.943 58.200 0.179 0.000 0.965 235 S CB -0.251 63.043 63.200 0.156 0.000 0.785 235 S HN 0.821 nan 8.310 nan 0.000 0.495 236 G N 1.350 110.229 108.800 0.132 0.000 2.404 236 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.215 236 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.215 236 G C 1.441 176.304 174.900 -0.061 0.000 1.174 236 G CA 0.766 45.928 45.100 0.103 0.000 0.780 236 G HN 0.545 nan 8.290 nan 0.000 0.537 237 G N 0.316 109.171 108.800 0.092 0.000 2.448 237 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 237 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 237 G C 1.502 176.369 174.900 -0.055 0.000 1.127 237 G CA 1.165 46.272 45.100 0.013 0.000 0.766 237 G HN 0.550 nan 8.290 nan 0.000 0.552 238 E N 0.067 120.277 120.200 0.016 0.000 2.047 238 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 238 E C 2.394 178.979 176.600 -0.026 0.000 0.987 238 E CA 0.648 57.062 56.400 0.023 0.000 0.799 238 E CB -0.190 29.574 29.700 0.106 0.000 0.752 238 E HN 0.489 nan 8.360 nan 0.000 0.449 239 I N 0.430 120.973 120.570 -0.046 0.000 2.315 239 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 239 I C 2.380 178.406 176.117 -0.151 0.000 1.117 239 I CA 0.459 61.718 61.300 -0.069 0.000 1.404 239 I CB -0.048 37.922 38.000 -0.051 0.000 1.071 239 I HN 0.074 nan 8.210 nan 0.000 0.419 240 V N 0.671 120.406 119.914 -0.299 0.000 2.287 240 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 240 V C 1.456 177.402 176.094 -0.247 0.000 1.053 240 V CA 1.525 63.571 62.300 -0.424 0.000 1.027 240 V CB -0.658 30.622 31.823 -0.905 0.000 0.646 240 V HN 0.348 nan 8.190 nan 0.000 0.447 241 R N 0.403 120.798 120.500 -0.175 0.000 3.955 241 R HA 0.091 4.431 4.340 -0.000 0.000 0.170 241 R C 1.099 177.361 176.300 -0.063 0.000 1.821 241 R CA 0.434 56.479 56.100 -0.092 0.000 1.329 241 R CB -0.487 29.784 30.300 -0.049 0.000 1.345 241 R HN 0.554 nan 8.270 nan 0.000 0.763 242 G N 0.286 109.053 108.800 -0.055 0.000 2.775 242 G HA2 0.010 3.970 3.960 -0.000 0.000 0.198 242 G HA3 0.010 3.970 3.960 -0.000 0.000 0.198 242 G C 0.076 174.946 174.900 -0.050 0.000 1.121 242 G CA 0.003 45.076 45.100 -0.045 0.000 0.686 242 G HN 0.325 nan 8.290 nan 0.000 0.782 243 Q N -0.508 119.264 119.800 -0.047 0.000 2.372 243 Q HA 0.522 4.862 4.340 -0.000 0.000 0.273 243 Q C 0.246 176.213 176.000 -0.056 0.000 1.078 243 Q CA -0.205 55.569 55.803 -0.049 0.000 0.806 243 Q CB 2.892 31.608 28.738 -0.035 0.000 1.332 243 Q HN 0.649 nan 8.270 nan 0.000 0.435 244 G N 1.398 110.158 108.800 -0.068 0.000 2.697 244 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.240 244 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.240 244 G C -0.326 174.514 174.900 -0.101 0.000 1.346 244 G CA -0.135 44.928 45.100 -0.063 0.000 0.887 244 G HN 0.952 nan 8.290 nan 0.000 0.569 245 S N -1.213 114.462 115.700 -0.043 0.000 2.851 245 S HA 0.918 5.388 4.470 -0.000 0.000 0.313 245 S C 0.393 175.030 174.600 0.062 0.000 1.163 245 S CA 0.391 58.545 58.200 -0.077 0.000 0.850 245 S CB 1.187 64.325 63.200 -0.102 0.000 1.245 245 S HN 2.549 nan 8.310 nan 0.000 0.558 246 A N 0.343 123.175 122.820 0.021 0.000 2.520 246 A HA 0.489 4.809 4.320 -0.000 0.000 0.235 246 A C 0.142 177.792 177.584 0.110 0.000 1.065 246 A CA 0.445 52.492 52.037 0.018 0.000 0.764 246 A CB -0.761 18.249 19.000 0.015 0.000 1.002 246 A HN 1.589 nan 8.150 nan 0.000 0.502 247 Y N -1.823 118.408 120.300 -0.115 0.000 2.450 247 Y HA 0.204 4.754 4.550 -0.000 0.000 0.279 247 Y C 1.441 177.253 175.900 -0.146 0.000 1.106 247 Y CA -0.118 57.883 58.100 -0.165 0.000 1.143 247 Y CB -0.330 37.972 38.460 -0.264 0.000 1.328 247 Y HN 0.489 nan 8.280 nan 0.000 0.553 248 Y N 1.692 121.882 120.300 -0.183 0.000 2.133 248 Y HA -0.068 4.482 4.550 0.000 0.000 0.287 248 Y C 2.800 178.694 175.900 -0.009 0.000 1.134 248 Y CA 1.753 59.808 58.100 -0.074 0.000 1.133 248 Y CB -0.303 38.051 38.460 -0.177 0.000 0.987 248 Y HN 0.299 nan 8.280 nan 0.000 0.502 249 A N -0.258 122.635 122.820 0.123 0.000 1.968 249 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 249 A C -0.471 177.151 177.584 0.064 0.000 1.169 249 A CA 0.979 53.061 52.037 0.075 0.000 0.638 249 A CB -1.591 17.432 19.000 0.038 0.000 0.812 249 A HN 0.260 nan 8.150 nan 0.000 0.446 250 P HA -0.092 nan 4.420 nan 0.000 0.216 250 P C 1.809 179.147 177.300 0.063 0.000 1.153 250 P CA 1.915 65.047 63.100 0.053 0.000 0.848 250 P CB -0.054 31.684 31.700 0.063 0.000 0.787 251 A N 0.079 122.953 122.820 0.090 0.000 1.902 251 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 251 A C 2.305 179.945 177.584 0.093 0.000 1.181 251 A CA 2.084 54.179 52.037 0.098 0.000 0.623 251 A CB -1.640 17.441 19.000 0.136 0.000 0.818 251 A HN 0.178 nan 8.150 nan 0.000 0.443 252 A N -0.614 122.266 122.820 0.099 0.000 1.972 252 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 252 A C 2.413 180.032 177.584 0.059 0.000 1.169 252 A CA 2.029 54.113 52.037 0.078 0.000 0.635 252 A CB -0.699 18.344 19.000 0.071 0.000 0.810 252 A HN 0.453 nan 8.150 nan 0.000 0.446 253 S N -0.173 115.558 115.700 0.052 0.000 2.357 253 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 253 S C 2.340 176.970 174.600 0.049 0.000 1.031 253 S CA 1.036 59.261 58.200 0.041 0.000 0.982 253 S CB -0.446 62.770 63.200 0.026 0.000 0.853 253 S HN 0.788 nan 8.310 nan 0.000 0.458 254 A N 1.105 123.954 122.820 0.048 0.000 1.933 254 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 254 A C 2.291 179.921 177.584 0.077 0.000 1.175 254 A CA 1.403 53.471 52.037 0.053 0.000 0.628 254 A CB -0.810 18.214 19.000 0.040 0.000 0.814 254 A HN 0.345 nan 8.150 nan 0.000 0.444 255 V N -0.306 119.653 119.914 0.075 0.000 2.548 255 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 255 V C 2.998 179.141 176.094 0.082 0.000 1.055 255 V CA 1.626 63.975 62.300 0.082 0.000 1.065 255 V CB -1.054 30.813 31.823 0.074 0.000 0.681 255 V HN 0.609 nan 8.190 nan 0.000 0.462 256 A N -0.391 122.471 122.820 0.070 0.000 1.902 256 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 256 A C 2.230 179.865 177.584 0.085 0.000 1.181 256 A CA 2.205 54.280 52.037 0.063 0.000 0.623 256 A CB -0.450 18.579 19.000 0.049 0.000 0.818 256 A HN 0.492 nan 8.150 nan 0.000 0.443 257 M N -0.620 119.043 119.600 0.105 0.000 2.132 257 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 257 M C 2.533 178.959 176.300 0.210 0.000 1.065 257 M CA 1.409 56.799 55.300 0.150 0.000 1.122 257 M CB -0.373 32.322 32.600 0.158 0.000 1.365 257 M HN 0.462 nan 8.290 nan 0.000 0.411 258 A N -0.219 122.727 122.820 0.211 0.000 1.902 258 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 258 A C 2.188 179.905 177.584 0.222 0.000 1.181 258 A CA 2.244 54.441 52.037 0.267 0.000 0.623 258 A CB -1.178 17.947 19.000 0.208 0.000 0.818 258 A HN 0.463 nan 8.150 nan 0.000 0.443 259 T N -0.730 113.905 114.554 0.134 0.000 2.821 259 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 259 T C 2.215 176.945 174.700 0.050 0.000 1.046 259 T CA 1.560 63.706 62.100 0.077 0.000 1.139 259 T CB -0.255 68.644 68.868 0.051 0.000 0.871 259 T HN 0.489 nan 8.240 nan 0.000 0.454 260 S N 0.303 116.044 115.700 0.069 0.000 2.402 260 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 260 S C 1.649 176.261 174.600 0.019 0.000 1.021 260 S CA 0.738 58.961 58.200 0.038 0.000 0.974 260 S CB -0.415 62.817 63.200 0.054 0.000 0.800 260 S HN 0.505 nan 8.310 nan 0.000 0.484 261 F N 2.030 121.895 119.950 -0.142 0.000 2.098 261 F HA 0.143 4.670 4.527 -0.000 0.000 0.294 261 F C 1.726 177.420 175.800 -0.175 0.000 1.107 261 F CA 1.278 59.103 58.000 -0.291 0.000 1.234 261 F CB -0.645 38.015 39.000 -0.566 0.000 1.002 261 F HN 0.138 nan 8.300 nan 0.000 0.472 262 L N 0.423 121.490 121.223 -0.261 0.000 2.079 262 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 262 L C 1.268 177.974 176.870 -0.273 0.000 1.081 262 L CA 1.364 55.997 54.840 -0.345 0.000 0.752 262 L CB -0.741 41.276 42.059 -0.069 0.000 0.896 262 L HN 0.212 nan 8.230 nan 0.000 0.433 263 N N -0.601 117.998 118.700 -0.167 0.000 2.230 263 N HA -0.016 4.724 4.740 -0.000 0.000 0.202 263 N C -0.130 175.305 175.510 -0.126 0.000 1.119 263 N CA 0.177 53.153 53.050 -0.124 0.000 0.851 263 N CB 0.019 38.466 38.487 -0.067 0.000 0.990 263 N HN 0.116 nan 8.380 nan 0.000 0.497 264 D N 1.316 121.613 120.400 -0.172 0.000 2.697 264 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 264 D C 0.474 176.731 176.300 -0.073 0.000 1.167 264 D CA 0.624 54.544 54.000 -0.133 0.000 0.656 264 D CB -0.826 39.893 40.800 -0.135 0.000 1.025 264 D HN 0.423 nan 8.370 nan 0.000 0.419 265 E N 0.681 120.850 120.200 -0.052 0.000 2.230 265 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 265 E C 0.738 177.328 176.600 -0.017 0.000 0.987 265 E CA 0.567 56.950 56.400 -0.028 0.000 0.841 265 E CB 0.047 29.738 29.700 -0.015 0.000 0.783 265 E HN 0.457 nan 8.360 nan 0.000 0.481 266 K N 0.861 121.254 120.400 -0.012 0.000 3.161 266 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 266 K C -0.478 176.126 176.600 0.006 0.000 1.115 266 K CA 0.229 56.515 56.287 -0.002 0.000 0.789 266 K CB -1.382 31.114 32.500 -0.007 0.000 1.256 266 K HN 0.127 nan 8.250 nan 0.000 0.492 267 R N 0.362 120.870 120.500 0.013 0.000 2.641 267 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 267 R C 0.330 176.645 176.300 0.024 0.000 1.074 267 R CA -0.389 55.721 56.100 0.018 0.000 1.133 267 R CB 0.819 31.132 30.300 0.023 0.000 1.029 267 R HN -0.063 nan 8.270 nan 0.000 0.488 268 V N 5.274 125.200 119.914 0.020 0.000 2.334 268 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 268 V C 0.125 176.236 176.094 0.028 0.000 1.040 268 V CA -0.031 62.282 62.300 0.021 0.000 0.866 268 V CB 0.352 32.180 31.823 0.009 0.000 1.019 268 V HN 0.539 nan 8.190 nan 0.000 0.468 269 I N 7.649 128.243 120.570 0.041 0.000 2.478 269 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 269 I C -2.474 173.677 176.117 0.058 0.000 1.042 269 I CA -2.045 59.284 61.300 0.049 0.000 1.067 269 I CB 3.158 41.194 38.000 0.061 0.000 1.233 269 I HN 0.387 nan 8.210 nan 0.000 0.431 270 P HA 0.204 nan 4.420 nan 0.000 0.276 270 P C -0.830 176.514 177.300 0.073 0.000 1.230 270 P CA -0.098 63.041 63.100 0.065 0.000 0.776 270 P CB 0.913 32.652 31.700 0.065 0.000 0.888 271 C N -0.494 118.859 119.300 0.088 0.000 3.320 271 C HA 0.589 5.049 4.460 -0.000 0.000 0.335 271 C C 0.039 175.100 174.990 0.119 0.000 1.430 271 C CA -0.932 58.139 59.018 0.088 0.000 1.271 271 C CB 1.095 28.890 27.740 0.092 0.000 1.609 271 C HN 0.492 nan 8.230 nan 0.000 0.457 272 S N 0.726 116.498 115.700 0.120 0.000 2.422 272 S HA 0.614 5.084 4.470 -0.000 0.000 0.283 272 S C -0.125 174.660 174.600 0.309 0.000 1.163 272 S CA -0.137 58.175 58.200 0.186 0.000 1.054 272 S CB -0.591 62.691 63.200 0.137 0.000 0.967 272 S HN 1.802 nan 8.310 nan 0.000 0.499 273 V N 3.951 124.052 119.914 0.312 0.000 3.046 273 V HA 0.625 4.745 4.120 -0.000 0.000 0.316 273 V C -0.703 175.409 176.094 0.030 0.000 1.104 273 V CA -1.337 61.149 62.300 0.309 0.000 1.006 273 V CB 1.041 32.967 31.823 0.173 0.000 1.058 273 V HN 0.736 nan 8.190 nan 0.000 0.440 274 Y N 1.497 121.560 120.300 -0.395 0.000 2.465 274 Y HA 0.420 4.970 4.550 -0.000 0.000 0.331 274 Y C 0.308 175.987 175.900 -0.368 0.000 1.102 274 Y CA -0.353 57.210 58.100 -0.894 0.000 1.358 274 Y CB 0.347 38.367 38.460 -0.733 0.000 1.213 274 Y HN 0.875 nan 8.280 nan 0.000 0.525 275 C N 7.265 125.966 119.300 -0.998 0.000 2.303 275 C HA 0.213 4.673 4.460 -0.000 0.000 0.341 275 C C 0.588 175.142 174.990 -0.726 0.000 1.244 275 C CA -0.853 57.801 59.018 -0.606 0.000 1.765 275 C CB -0.738 26.782 27.740 -0.367 0.000 2.379 275 C HN 0.780 nan 8.230 nan 0.000 0.530 276 N N 1.738 120.242 118.700 -0.326 0.000 2.546 276 N HA 0.234 4.974 4.740 -0.000 0.000 0.286 276 N C 1.161 176.613 175.510 -0.096 0.000 1.259 276 N CA 0.672 53.638 53.050 -0.141 0.000 0.939 276 N CB 0.895 39.384 38.487 0.005 0.000 1.243 276 N HN 1.115 nan 8.380 nan 0.000 0.511 277 G N 0.527 109.257 108.800 -0.117 0.000 2.218 277 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 277 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 277 G C -0.038 174.823 174.900 -0.065 0.000 0.994 277 G CA -0.500 44.559 45.100 -0.068 0.000 0.637 277 G HN 0.345 nan 8.290 nan 0.000 0.505 278 E N -0.136 120.009 120.200 -0.090 0.000 2.452 278 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 278 E C 0.684 177.276 176.600 -0.014 0.000 0.987 278 E CA 0.022 56.331 56.400 -0.152 0.000 0.926 278 E CB -0.105 29.496 29.700 -0.165 0.000 0.934 278 E HN 0.465 nan 8.360 nan 0.000 0.452 279 Y N 1.223 121.516 120.300 -0.011 0.000 4.538 279 Y HA -0.300 4.250 4.550 -0.000 0.000 0.225 279 Y C 1.377 177.303 175.900 0.042 0.000 1.074 279 Y CA 1.232 59.349 58.100 0.027 0.000 1.942 279 Y CB -1.888 36.632 38.460 0.100 0.000 1.618 279 Y HN 0.872 nan 8.280 nan 0.000 0.642 280 G N -0.846 108.019 108.800 0.108 0.000 2.162 280 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 280 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 280 G C 0.065 174.998 174.900 0.054 0.000 0.976 280 G CA 0.170 45.311 45.100 0.069 0.000 0.655 280 G HN 0.490 nan 8.290 nan 0.000 0.533 281 L N -0.170 121.092 121.223 0.066 0.000 2.312 281 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 281 L C 0.548 177.368 176.870 -0.084 0.000 1.070 281 L CA -0.471 54.375 54.840 0.011 0.000 0.805 281 L CB 1.423 43.512 42.059 0.050 0.000 1.174 281 L HN 0.045 nan 8.230 nan 0.000 0.434 282 K N 1.496 121.830 120.400 -0.109 0.000 2.512 282 K HA 0.328 4.648 4.320 -0.000 0.000 0.263 282 K C -1.157 175.340 176.600 -0.171 0.000 0.966 282 K CA -1.020 55.162 56.287 -0.175 0.000 0.851 282 K CB 2.013 34.466 32.500 -0.079 0.000 1.395 282 K HN 0.633 nan 8.250 nan 0.000 0.440 286 F N 1.587 121.550 119.950 0.021 0.000 2.480 286 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 286 F C -0.419 175.395 175.800 0.023 0.000 1.091 286 F CA -0.635 57.389 58.000 0.039 0.000 0.972 286 F CB 2.053 41.094 39.000 0.069 0.000 1.150 286 F HN 0.624 nan 8.300 nan 0.000 0.467 287 I N 0.299 120.985 120.570 0.194 0.000 3.004 287 I HA 0.585 4.755 4.170 -0.000 0.000 0.305 287 I C -0.383 175.844 176.117 0.184 0.000 1.312 287 I CA -0.729 60.664 61.300 0.154 0.000 0.992 287 I CB 2.145 40.207 38.000 0.102 0.000 1.282 287 I HN 0.615 nan 8.210 nan 0.000 0.449 288 G N 5.909 114.813 108.800 0.172 0.000 2.334 288 G HA2 0.509 4.469 3.960 -0.000 0.000 0.261 288 G HA3 0.509 4.469 3.960 -0.000 0.000 0.261 288 G C -0.981 174.033 174.900 0.190 0.000 1.257 288 G CA 0.009 45.209 45.100 0.167 0.000 0.935 288 G HN 0.474 nan 8.290 nan 0.000 0.480 289 L N 3.106 124.419 121.223 0.149 0.000 2.409 289 L HA 0.414 4.754 4.340 -0.000 0.000 0.255 289 L C -2.502 174.415 176.870 0.079 0.000 1.027 289 L CA -2.366 52.547 54.840 0.121 0.000 0.834 289 L CB 3.111 45.249 42.059 0.132 0.000 1.426 289 L HN 0.270 nan 8.230 nan 0.000 0.411 290 P HA 0.351 nan 4.420 nan 0.000 0.275 290 P C -1.239 176.081 177.300 0.033 0.000 1.227 290 P CA -0.046 63.069 63.100 0.025 0.000 0.781 290 P CB 1.206 32.895 31.700 -0.019 0.000 0.906 291 A N 2.403 125.249 122.820 0.044 0.000 2.593 291 A HA 0.693 5.013 4.320 -0.000 0.000 0.290 291 A C -1.387 176.227 177.584 0.050 0.000 1.126 291 A CA -0.577 51.492 52.037 0.053 0.000 0.695 291 A CB 1.113 20.164 19.000 0.084 0.000 1.290 291 A HN 0.278 nan 8.150 nan 0.000 0.414 292 V N 1.225 121.169 119.914 0.050 0.000 2.417 292 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 292 V C -0.581 175.548 176.094 0.058 0.000 1.024 292 V CA -0.178 62.148 62.300 0.043 0.000 0.861 292 V CB 1.299 33.138 31.823 0.027 0.000 0.985 292 V HN 0.630 nan 8.190 nan 0.000 0.436 293 I N 4.188 124.792 120.570 0.056 0.000 2.362 293 I HA 0.745 4.915 4.170 -0.000 0.000 0.289 293 I C 0.681 176.809 176.117 0.019 0.000 0.994 293 I CA 0.005 61.338 61.300 0.054 0.000 1.158 293 I CB 1.652 39.704 38.000 0.087 0.000 1.315 293 I HN 0.763 nan 8.210 nan 0.000 0.451 294 G N 2.889 111.691 108.800 0.004 0.000 3.086 294 G HA2 0.437 4.397 3.960 -0.000 0.000 0.282 294 G HA3 0.437 4.397 3.960 -0.000 0.000 0.282 294 G C 0.704 175.584 174.900 -0.034 0.000 1.343 294 G CA -0.154 44.933 45.100 -0.022 0.000 0.895 294 G HN 0.622 nan 8.290 nan 0.000 0.557 295 G N -0.573 108.156 108.800 -0.117 0.000 2.501 295 G HA2 0.215 4.175 3.960 -0.000 0.000 0.220 295 G HA3 0.215 4.175 3.960 -0.000 0.000 0.220 295 G C 1.194 176.067 174.900 -0.046 0.000 1.114 295 G CA 1.739 46.699 45.100 -0.234 0.000 0.757 295 G HN 1.209 nan 8.290 nan 0.000 0.559 296 A N -0.548 122.293 122.820 0.035 0.000 2.545 296 A HA 0.611 4.931 4.320 -0.000 0.000 0.277 296 A C 1.489 179.140 177.584 0.112 0.000 1.301 296 A CA 0.937 53.027 52.037 0.089 0.000 0.935 296 A CB -0.438 18.591 19.000 0.049 0.000 1.093 296 A HN 1.602 nan 8.150 nan 0.000 0.519 297 G N 0.247 109.098 108.800 0.084 0.000 2.498 297 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.251 297 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.251 297 G C -0.163 174.773 174.900 0.061 0.000 1.170 297 G CA -0.160 44.895 45.100 -0.076 0.000 0.944 297 G HN 0.465 nan 8.290 nan 0.000 0.567 298 I N 2.839 123.525 120.570 0.193 0.000 2.494 298 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 298 I C 1.041 177.220 176.117 0.105 0.000 1.106 298 I CA 0.465 61.862 61.300 0.163 0.000 1.369 298 I CB -0.186 37.931 38.000 0.195 0.000 1.410 298 I HN 0.549 nan 8.210 nan 0.000 0.523 302 V N 5.546 125.466 119.914 0.010 0.000 2.482 302 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 302 V C -0.113 175.964 176.094 -0.029 0.000 1.026 302 V CA -0.614 61.690 62.300 0.006 0.000 0.856 302 V CB 1.758 33.586 31.823 0.009 0.000 1.001 302 V HN 0.646 nan 8.190 nan 0.000 0.424 303 I N 3.720 124.272 120.570 -0.030 0.000 2.371 303 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 303 I C 0.559 176.618 176.117 -0.097 0.000 1.028 303 I CA -0.004 61.259 61.300 -0.063 0.000 1.345 303 I CB 1.084 39.050 38.000 -0.056 0.000 1.407 303 I HN 0.668 nan 8.210 nan 0.000 0.501 304 E N 7.335 127.432 120.200 -0.171 0.000 2.206 304 E HA 0.313 4.663 4.350 -0.000 0.000 0.244 304 E C -0.616 175.867 176.600 -0.195 0.000 1.055 304 E CA -0.491 55.708 56.400 -0.334 0.000 0.970 304 E CB 0.422 29.832 29.700 -0.484 0.000 1.256 304 E HN 0.511 nan 8.360 nan 0.000 0.456 305 L N 2.156 123.336 121.223 -0.072 0.000 2.483 305 L HA 0.060 4.400 4.340 -0.000 0.000 0.276 305 L C 0.875 177.792 176.870 0.078 0.000 1.213 305 L CA 0.386 55.192 54.840 -0.057 0.000 0.843 305 L CB 0.375 42.290 42.059 -0.239 0.000 1.107 305 L HN 0.500 nan 8.230 nan 0.000 0.487 306 E N 3.179 123.459 120.200 0.134 0.000 2.324 306 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 306 E C -1.162 175.574 176.600 0.226 0.000 1.028 306 E CA -0.412 56.086 56.400 0.164 0.000 0.890 306 E CB 0.658 30.446 29.700 0.146 0.000 1.004 306 E HN 0.373 nan 8.360 nan 0.000 0.431 307 L N 4.271 125.592 121.223 0.163 0.000 2.331 307 L HA 0.330 4.670 4.340 -0.000 0.000 0.275 307 L C 0.428 177.355 176.870 0.094 0.000 1.022 307 L CA -1.220 53.700 54.840 0.133 0.000 0.812 307 L CB 1.240 43.323 42.059 0.039 0.000 1.257 307 L HN 0.642 nan 8.230 nan 0.000 0.435 308 N N 0.387 119.133 118.700 0.076 0.000 2.364 308 N HA 0.005 4.745 4.740 -0.000 0.000 0.264 308 N C 0.608 176.146 175.510 0.045 0.000 1.263 308 N CA -0.523 52.553 53.050 0.045 0.000 0.959 308 N CB 0.415 38.913 38.487 0.019 0.000 1.204 308 N HN 0.702 nan 8.380 nan 0.000 0.550 309 E N -0.547 119.675 120.200 0.035 0.000 2.070 309 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 309 E C 1.299 177.921 176.600 0.037 0.000 1.004 309 E CA 1.662 58.083 56.400 0.034 0.000 0.805 309 E CB -0.141 29.575 29.700 0.026 0.000 0.744 309 E HN 0.688 nan 8.360 nan 0.000 0.451 310 E N 0.627 120.848 120.200 0.036 0.000 2.077 310 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 310 E C 1.792 178.422 176.600 0.050 0.000 0.989 310 E CA 1.874 58.297 56.400 0.038 0.000 0.800 310 E CB -0.075 29.646 29.700 0.036 0.000 0.746 310 E HN 0.457 nan 8.360 nan 0.000 0.452 311 E N 0.138 120.375 120.200 0.061 0.000 2.106 311 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 311 E C 2.074 178.724 176.600 0.084 0.000 0.984 311 E CA 1.096 57.541 56.400 0.076 0.000 0.806 311 E CB -0.053 29.699 29.700 0.088 0.000 0.750 311 E HN 0.193 nan 8.360 nan 0.000 0.458 312 K N 0.984 121.424 120.400 0.066 0.000 2.057 312 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 312 K C 2.196 178.849 176.600 0.089 0.000 1.049 312 K CA 1.034 57.367 56.287 0.077 0.000 0.931 312 K CB -0.090 32.447 32.500 0.062 0.000 0.714 312 K HN -0.032 nan 8.250 nan 0.000 0.440 313 K N 1.438 121.873 120.400 0.060 0.000 2.057 313 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 313 K C 2.075 178.694 176.600 0.032 0.000 1.049 313 K CA 1.459 57.769 56.287 0.038 0.000 0.931 313 K CB 0.113 32.630 32.500 0.028 0.000 0.714 313 K HN 0.166 nan 8.250 nan 0.000 0.440 314 Q N -0.638 119.191 119.800 0.048 0.000 2.119 314 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 314 Q C 1.952 177.974 176.000 0.036 0.000 0.972 314 Q CA 1.474 57.298 55.803 0.035 0.000 0.847 314 Q CB -0.124 28.641 28.738 0.046 0.000 0.903 314 Q HN 0.321 nan 8.270 nan 0.000 0.433 315 F N 1.572 121.477 119.950 -0.074 0.000 2.171 315 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 315 F C 2.512 178.249 175.800 -0.106 0.000 1.090 315 F CA 1.541 59.471 58.000 -0.117 0.000 1.293 315 F CB 0.149 39.023 39.000 -0.210 0.000 1.013 315 F HN 0.035 nan 8.300 nan 0.000 0.486 316 Q N 1.031 120.777 119.800 -0.090 0.000 2.084 316 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 316 Q C 1.986 177.883 176.000 -0.171 0.000 0.978 316 Q CA 1.954 57.673 55.803 -0.140 0.000 0.844 316 Q CB -0.226 28.493 28.738 -0.032 0.000 0.898 316 Q HN 0.366 nan 8.270 nan 0.000 0.426 317 K N -0.687 119.640 120.400 -0.122 0.000 2.097 317 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 317 K C 2.364 178.870 176.600 -0.157 0.000 1.049 317 K CA 1.192 57.414 56.287 -0.108 0.000 0.933 317 K CB -0.209 32.250 32.500 -0.068 0.000 0.717 317 K HN 0.082 nan 8.250 nan 0.000 0.442 318 S N 0.565 116.131 115.700 -0.223 0.000 2.359 318 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 318 S C 2.017 176.431 174.600 -0.311 0.000 1.035 318 S CA 1.132 59.174 58.200 -0.263 0.000 1.018 318 S CB -0.129 62.865 63.200 -0.344 0.000 0.876 318 S HN 0.059 nan 8.310 nan 0.000 0.448 319 V N 2.189 121.832 119.914 -0.453 0.000 2.343 319 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 319 V C 2.065 178.046 176.094 -0.189 0.000 1.051 319 V CA 1.923 64.009 62.300 -0.356 0.000 1.036 319 V CB -0.714 30.882 31.823 -0.378 0.000 0.654 319 V HN 0.419 nan 8.190 nan 0.000 0.451 320 D N -0.187 120.117 120.400 -0.159 0.000 2.117 320 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 320 D C 1.950 178.197 176.300 -0.087 0.000 0.987 320 D CA 1.602 55.542 54.000 -0.100 0.000 0.829 320 D CB -0.387 40.364 40.800 -0.082 0.000 0.961 320 D HN 0.449 nan 8.370 nan 0.000 0.460 321 D N 0.414 120.755 120.400 -0.099 0.000 2.092 321 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 321 D C 2.087 178.347 176.300 -0.067 0.000 0.994 321 D CA 0.782 54.733 54.000 -0.080 0.000 0.828 321 D CB -0.282 40.465 40.800 -0.087 0.000 0.963 321 D HN 0.079 nan 8.370 nan 0.000 0.450 322 V N 0.118 119.987 119.914 -0.075 0.000 2.427 322 V HA -0.177 3.942 4.120 -0.000 0.000 0.248 322 V C 2.338 178.413 176.094 -0.031 0.000 1.051 322 V CA 1.646 63.919 62.300 -0.044 0.000 1.048 322 V CB -0.355 31.446 31.823 -0.036 0.000 0.666 322 V HN 0.245 nan 8.190 nan 0.000 0.456 323 M N 0.322 119.895 119.600 -0.045 0.000 2.229 323 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 323 M C 1.941 178.227 176.300 -0.025 0.000 1.063 323 M CA 1.633 56.915 55.300 -0.030 0.000 1.114 323 M CB -0.514 32.063 32.600 -0.038 0.000 1.387 323 M HN 0.452 nan 8.290 nan 0.000 0.420 324 A N 0.938 123.738 122.820 -0.033 0.000 2.176 324 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 324 A C 0.807 178.377 177.584 -0.024 0.000 1.327 324 A CA 0.309 52.329 52.037 -0.029 0.000 1.015 324 A CB -1.110 17.868 19.000 -0.035 0.000 0.818 324 A HN 0.597 nan 8.150 nan 0.000 0.500 325 N N 0.459 119.159 118.700 -0.001 0.000 2.273 325 N HA -0.351 4.389 4.740 -0.000 0.000 0.201 325 N C 1.357 176.870 175.510 0.004 0.000 0.814 325 N CA 2.375 55.432 53.050 0.011 0.000 1.253 325 N CB -0.560 37.943 38.487 0.027 0.000 1.001 325 N HN 0.840 nan 8.380 nan 0.000 0.925 326 K N 0.487 120.885 120.400 -0.003 0.000 2.026 326 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 326 K C 2.063 178.657 176.600 -0.009 0.000 1.048 326 K CA 1.553 57.836 56.287 -0.006 0.000 0.929 326 K CB -0.213 32.281 32.500 -0.011 0.000 0.713 326 K HN 0.239 nan 8.250 nan 0.000 0.439 327 A N 1.079 123.891 122.820 -0.013 0.000 1.892 327 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 327 A C 2.276 179.850 177.584 -0.018 0.000 1.188 327 A CA 2.207 54.233 52.037 -0.018 0.000 0.631 327 A CB -0.996 17.991 19.000 -0.021 0.000 0.822 327 A HN 0.329 nan 8.150 nan 0.000 0.447 328 V N -2.331 117.575 119.914 -0.013 0.000 2.427 328 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 328 V C 2.585 178.672 176.094 -0.011 0.000 1.051 328 V CA 1.688 63.981 62.300 -0.013 0.000 1.048 328 V CB -1.682 30.137 31.823 -0.007 0.000 0.666 328 V HN 0.543 nan 8.190 nan 0.000 0.456 329 A N 1.069 123.885 122.820 -0.006 0.000 1.917 329 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 329 A C 2.463 180.041 177.584 -0.010 0.000 1.182 329 A CA 2.619 54.653 52.037 -0.004 0.000 0.633 329 A CB -1.124 17.876 19.000 -0.000 0.000 0.819 329 A HN 1.008 nan 8.150 nan 0.000 0.448 330 A N -0.829 121.983 122.820 -0.013 0.000 2.067 330 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 330 A C 2.009 179.580 177.584 -0.021 0.000 1.158 330 A CA 1.375 53.402 52.037 -0.017 0.000 0.661 330 A CB -0.422 18.567 19.000 -0.019 0.000 0.801 330 A HN 0.501 nan 8.150 nan 0.000 0.452 331 L N -1.279 119.930 121.223 -0.024 0.000 2.357 331 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 331 L C 1.659 178.514 176.870 -0.025 0.000 1.075 331 L CA 0.006 54.828 54.840 -0.030 0.000 0.830 331 L CB -0.446 41.590 42.059 -0.038 0.000 0.996 331 L HN 0.501 nan 8.230 nan 0.000 0.467 332 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 332 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481