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 3ck8_1_B DATA FIRST_RESID 37 DATA SEQUENCE QTGGSFDQQG VFVKGYAMLG VTXXXXXXXX XXXXXXDEGE SGFYRTTFNC DATA SEQUENCE NELPTDECLW AWQKNQDIPQ LTSISWSPSS QRTEWVYVRL GYDITQYNFF DATA SEQUENCE LDQTEGMTDA ETLRQRAEIR FLRALHYWYF LDLFGKAPFK EHFSNDLPVE DATA SEQUENCE KKGTELYTYI QNELNEIEAD MYEPRQAPFG RADKAANWLL RARLYLNAGV DATA SEQUENCE YTGQTDYAKA EEYASKVIGS AYKLCTNYSE LFMADNDENE NAMQEIILPI DATA SEQUENCE RQDGVKTRNY GGSTYLVCGT RVAGMPRMGT TNGWSCIFAR AAMVQKFFSN DATA SEQUENCE LEDVPMLPAD VEIPTKGLDT DEQIDAFDAE HGIRTEDMIK AAGDDRALLY DATA SEQUENCE SGVGGGRRKI QTDAISGFTD GLSIVKWQNY RSDGKPVSHA TYPDTDIPLF DATA SEQUENCE RLAEAYLTRA EAIFRQGGDA TGDINELRKR ANCTRKVQTV TEQELIDEWA DATA SEQUENCE REFYLEGRRR SDLVRFGMFT TNKYLWDWKG GAMNGTSVAS YYNKYPIPVS DATA SEQUENCE DINNNRNMSQ NEGYK 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.212 176.000 0.353 0.000 1.003 37 Q CA 0.000 55.916 55.803 0.188 0.000 1.022 37 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 38 T N -2.658 112.035 114.554 0.231 0.000 2.864 38 T HA 0.737 5.076 4.350 -0.017 0.000 0.289 38 T C 0.914 175.669 174.700 0.091 0.000 1.082 38 T CA 0.244 62.431 62.100 0.146 0.000 1.009 38 T CB 1.681 70.581 68.868 0.053 0.000 1.234 38 T HN 0.686 nan 8.240 nan 0.000 0.526 39 G N 0.982 109.776 108.800 -0.010 0.000 2.629 39 G HA2 -0.224 3.725 3.960 -0.017 0.000 0.313 39 G HA3 -0.224 3.725 3.960 -0.017 0.000 0.313 39 G C 1.222 176.169 174.900 0.077 0.000 1.217 39 G CA 0.744 45.846 45.100 0.003 0.000 0.994 39 G HN 1.870 nan 8.290 nan 0.000 0.549 40 G N -0.048 108.784 108.800 0.053 0.000 2.509 40 G HA2 0.182 4.132 3.960 -0.017 0.000 0.218 40 G HA3 0.182 4.132 3.960 -0.017 0.000 0.218 40 G C 1.909 176.851 174.900 0.071 0.000 1.124 40 G CA 2.145 47.277 45.100 0.054 0.000 0.776 40 G HN 1.881 nan 8.290 nan 0.000 0.547 41 S N -0.756 115.001 115.700 0.095 0.000 2.556 41 S HA 0.286 4.746 4.470 -0.017 0.000 0.216 41 S C 0.538 175.225 174.600 0.144 0.000 0.970 41 S CA -0.773 57.483 58.200 0.093 0.000 0.912 41 S CB -0.153 63.095 63.200 0.080 0.000 0.790 41 S HN 0.126 nan 8.310 nan 0.000 0.504 42 F N 4.244 124.205 119.950 0.019 0.000 2.533 42 F HA 0.335 4.852 4.527 -0.017 0.000 0.378 42 F C 0.153 175.975 175.800 0.036 0.000 1.070 42 F CA -1.293 56.727 58.000 0.033 0.000 1.172 42 F CB 0.316 39.292 39.000 -0.040 0.000 1.085 42 F HN 0.036 nan 8.300 nan 0.000 0.552 43 D N 5.768 125.917 120.400 -0.419 0.000 2.563 43 D HA 0.040 4.670 4.640 -0.017 0.000 0.222 43 D C 1.249 177.159 176.300 -0.651 0.000 1.145 43 D CA 0.116 53.888 54.000 -0.380 0.000 1.001 43 D CB 0.310 41.014 40.800 -0.160 0.000 1.049 43 D HN 0.836 nan 8.370 nan 0.000 0.515 44 Q N 1.723 121.002 119.800 -0.869 0.000 2.062 44 Q HA -0.360 3.969 4.340 -0.017 0.000 0.209 44 Q C 1.544 177.551 176.000 0.013 0.000 0.996 44 Q CA 1.940 57.389 55.803 -0.590 0.000 0.859 44 Q CB 0.114 28.734 28.738 -0.197 0.000 0.920 44 Q HN 0.431 nan 8.270 nan 0.000 0.415 45 Q N -0.348 119.460 119.800 0.014 0.000 2.061 45 Q HA -0.106 4.223 4.340 -0.017 0.000 0.204 45 Q C 1.901 177.995 176.000 0.155 0.000 0.984 45 Q CA 2.273 58.157 55.803 0.136 0.000 0.846 45 Q CB -0.962 27.817 28.738 0.068 0.000 0.902 45 Q HN 0.506 nan 8.270 nan 0.000 0.421 46 G N -0.549 108.274 108.800 0.038 0.000 2.418 46 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.217 46 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.217 46 G C 1.423 176.354 174.900 0.052 0.000 1.158 46 G CA 1.013 46.129 45.100 0.026 0.000 0.771 46 G HN 0.312 nan 8.290 nan 0.000 0.545 47 V N 0.408 120.365 119.914 0.071 0.000 2.515 47 V HA -0.065 4.045 4.120 -0.017 0.000 0.250 47 V C 2.277 178.473 176.094 0.169 0.000 1.058 47 V CA 1.478 63.883 62.300 0.174 0.000 1.064 47 V CB -0.587 31.453 31.823 0.362 0.000 0.675 47 V HN 0.370 nan 8.190 nan 0.000 0.461 48 F N 1.206 121.179 119.950 0.038 0.000 2.069 48 F HA -0.187 4.330 4.527 -0.017 0.000 0.298 48 F C 2.237 178.016 175.800 -0.034 0.000 1.113 48 F CA 1.924 59.800 58.000 -0.207 0.000 1.214 48 F CB -0.608 38.358 39.000 -0.058 0.000 0.978 48 F HN -0.018 nan 8.300 nan 0.000 0.474 49 V N 0.827 120.678 119.914 -0.104 0.000 2.392 49 V HA -0.317 3.793 4.120 -0.017 0.000 0.249 49 V C 2.391 178.418 176.094 -0.111 0.000 1.059 49 V CA 2.253 64.456 62.300 -0.162 0.000 1.051 49 V CB -0.771 31.033 31.823 -0.032 0.000 0.658 49 V HN 0.313 nan 8.190 nan 0.000 0.455 50 K N 0.159 120.518 120.400 -0.068 0.000 2.211 50 K HA -0.072 4.238 4.320 -0.017 0.000 0.203 50 K C 2.264 178.810 176.600 -0.089 0.000 1.050 50 K CA 1.157 57.409 56.287 -0.058 0.000 0.945 50 K CB -0.561 31.919 32.500 -0.032 0.000 0.732 50 K HN 0.567 nan 8.250 nan 0.000 0.451 51 G N 0.421 109.146 108.800 -0.126 0.000 2.469 51 G HA2 -0.265 3.685 3.960 -0.017 0.000 0.219 51 G HA3 -0.265 3.685 3.960 -0.017 0.000 0.219 51 G C 1.171 176.007 174.900 -0.107 0.000 1.150 51 G CA 0.912 45.965 45.100 -0.077 0.000 0.763 51 G HN 0.251 nan 8.290 nan 0.000 0.561 52 Y N 0.887 121.058 120.300 -0.215 0.000 2.286 52 Y HA 0.230 4.770 4.550 -0.017 0.000 0.293 52 Y C 3.058 178.872 175.900 -0.143 0.000 1.124 52 Y CA 0.581 58.562 58.100 -0.199 0.000 1.178 52 Y CB -0.175 38.107 38.460 -0.297 0.000 1.010 52 Y HN 0.253 nan 8.280 nan 0.000 0.536 53 A N -0.105 122.724 122.820 0.016 0.000 2.019 53 A HA -0.215 4.095 4.320 -0.017 0.000 0.219 53 A C 2.140 179.710 177.584 -0.023 0.000 1.164 53 A CA 1.582 53.609 52.037 -0.016 0.000 0.644 53 A CB -0.781 18.197 19.000 -0.036 0.000 0.805 53 A HN 0.457 nan 8.150 nan 0.000 0.449 54 M N -0.530 119.043 119.600 -0.045 0.000 2.446 54 M HA -0.075 4.395 4.480 -0.017 0.000 0.263 54 M C 1.640 177.924 176.300 -0.026 0.000 1.066 54 M CA 0.934 56.210 55.300 -0.040 0.000 1.087 54 M CB -0.426 32.110 32.600 -0.108 0.000 1.406 54 M HN 0.394 nan 8.290 nan 0.000 0.459 55 L N -1.267 119.914 121.223 -0.069 0.000 2.179 55 L HA -0.018 4.312 4.340 -0.017 0.000 0.208 55 L C 2.247 179.219 176.870 0.171 0.000 1.096 55 L CA 1.023 55.815 54.840 -0.080 0.000 0.779 55 L CB -0.542 41.462 42.059 -0.092 0.000 0.922 55 L HN 0.379 nan 8.230 nan 0.000 0.443 56 G N -0.820 108.025 108.800 0.074 0.000 3.079 56 G HA2 0.311 4.261 3.960 -0.017 0.000 0.233 56 G HA3 0.311 4.261 3.960 -0.017 0.000 0.233 56 G C 0.163 175.065 174.900 0.003 0.000 1.062 56 G CA 0.444 45.572 45.100 0.047 0.000 0.809 56 G HN 0.106 nan 8.290 nan 0.000 0.535 57 V N -1.022 118.888 119.914 -0.007 0.000 2.962 57 V HA 0.836 4.945 4.120 -0.017 0.000 0.313 57 V C 0.171 176.238 176.094 -0.044 0.000 1.099 57 V CA -0.348 61.923 62.300 -0.048 0.000 0.971 57 V CB 1.065 32.845 31.823 -0.072 0.000 1.028 57 V HN 0.190 nan 8.190 nan 0.000 0.430 74 E N 0.966 121.064 120.200 -0.169 0.000 2.110 74 E HA -0.119 4.221 4.350 -0.017 0.000 0.193 74 E C 1.633 178.131 176.600 -0.169 0.000 0.988 74 E CA 1.495 57.789 56.400 -0.177 0.000 0.804 74 E CB -0.150 29.488 29.700 -0.103 0.000 0.745 74 E HN 0.581 nan 8.360 nan 0.000 0.458 75 G N 0.365 109.129 108.800 -0.060 0.000 2.625 75 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.214 75 G HA3 -0.195 3.755 3.960 -0.017 0.000 0.214 75 G C 1.202 176.015 174.900 -0.146 0.000 1.132 75 G CA 0.276 45.404 45.100 0.046 0.000 0.782 75 G HN 0.259 nan 8.290 nan 0.000 0.538 76 E N 0.243 120.224 120.200 -0.364 0.000 2.452 76 E HA -0.015 4.325 4.350 -0.017 0.000 0.197 76 E C 2.154 178.311 176.600 -0.739 0.000 1.022 76 E CA 0.552 56.600 56.400 -0.587 0.000 0.890 76 E CB 0.393 29.554 29.700 -0.899 0.000 0.918 76 E HN 0.527 nan 8.360 nan 0.000 0.496 77 S N 0.034 115.358 115.700 -0.626 0.000 2.577 77 S HA 0.154 4.614 4.470 -0.017 0.000 0.219 77 S C 1.058 175.493 174.600 -0.276 0.000 0.962 77 S CA -0.188 57.700 58.200 -0.520 0.000 0.921 77 S CB 0.229 63.137 63.200 -0.487 0.000 0.789 77 S HN 0.099 nan 8.310 nan 0.000 0.497 78 G N 0.998 109.663 108.800 -0.224 0.000 2.554 78 G HA2 0.308 4.258 3.960 -0.017 0.000 0.238 78 G HA3 0.308 4.258 3.960 -0.017 0.000 0.238 78 G C 0.251 175.105 174.900 -0.076 0.000 1.259 78 G CA -0.416 44.620 45.100 -0.106 0.000 0.843 78 G HN 0.285 nan 8.290 nan 0.000 0.582 79 F N 1.963 121.852 119.950 -0.101 0.000 2.046 79 F HA -0.200 4.316 4.527 -0.018 0.000 0.297 79 F C 2.202 177.911 175.800 -0.150 0.000 1.123 79 F CA 2.092 60.014 58.000 -0.129 0.000 1.199 79 F CB -0.552 38.408 39.000 -0.067 0.000 0.972 79 F HN 0.547 nan 8.300 nan 0.000 0.474 80 Y N 0.971 121.065 120.300 -0.344 0.000 2.145 80 Y HA -0.236 4.304 4.550 -0.017 0.000 0.286 80 Y C 2.930 178.633 175.900 -0.328 0.000 1.145 80 Y CA 2.393 60.254 58.100 -0.398 0.000 1.148 80 Y CB -0.565 37.855 38.460 -0.068 0.000 0.981 80 Y HN 0.116 nan 8.280 nan 0.000 0.507 81 R N -0.246 120.101 120.500 -0.254 0.000 2.073 81 R HA -0.167 4.163 4.340 -0.017 0.000 0.234 81 R C 2.293 178.409 176.300 -0.307 0.000 1.134 81 R CA 2.307 58.169 56.100 -0.397 0.000 0.952 81 R CB -0.640 29.348 30.300 -0.520 0.000 0.850 81 R HN 0.547 nan 8.270 nan 0.000 0.433 82 T N -1.844 112.527 114.554 -0.305 0.000 2.746 82 T HA -0.156 4.184 4.350 -0.017 0.000 0.267 82 T C 2.004 176.515 174.700 -0.316 0.000 1.039 82 T CA 1.796 63.755 62.100 -0.234 0.000 1.142 82 T CB -0.874 67.882 68.868 -0.186 0.000 0.866 82 T HN 0.489 nan 8.240 nan 0.000 0.444 83 T N -0.539 113.712 114.554 -0.505 0.000 2.857 83 T HA 0.023 4.362 4.350 -0.017 0.000 0.266 83 T C 1.658 176.170 174.700 -0.313 0.000 1.048 83 T CA 0.756 62.548 62.100 -0.514 0.000 1.139 83 T CB -0.886 67.433 68.868 -0.914 0.000 0.874 83 T HN 0.337 nan 8.240 nan 0.000 0.455 84 F N 3.360 123.001 119.950 -0.515 0.000 2.102 84 F HA -0.045 4.472 4.527 -0.018 0.000 0.298 84 F C 2.032 177.762 175.800 -0.117 0.000 1.105 84 F CA 1.385 59.177 58.000 -0.346 0.000 1.239 84 F CB -0.567 38.151 39.000 -0.469 0.000 0.991 84 F HN 0.034 nan 8.300 nan 0.000 0.474 85 N N 0.126 118.930 118.700 0.174 0.000 2.120 85 N HA -0.192 4.538 4.740 -0.017 0.000 0.188 85 N C 2.011 177.513 175.510 -0.013 0.000 1.024 85 N CA 1.788 54.919 53.050 0.135 0.000 0.852 85 N CB -1.188 37.355 38.487 0.094 0.000 1.003 85 N HN 0.351 nan 8.380 nan 0.000 0.424 86 C N 0.552 119.768 119.300 -0.140 0.000 2.419 86 C HA -0.004 4.446 4.460 -0.017 0.000 0.281 86 C C 1.913 176.883 174.990 -0.032 0.000 1.336 86 C CA 0.421 59.318 59.018 -0.202 0.000 1.770 86 C CB -1.387 25.975 27.740 -0.631 0.000 1.929 86 C HN 0.514 nan 8.230 nan 0.000 0.509 87 N N -0.618 118.013 118.700 -0.116 0.000 2.236 87 N HA 0.012 4.742 4.740 -0.017 0.000 0.196 87 N C 1.483 176.902 175.510 -0.152 0.000 1.114 87 N CA 0.190 53.169 53.050 -0.119 0.000 0.859 87 N CB 0.285 38.701 38.487 -0.120 0.000 0.982 87 N HN 0.528 nan 8.380 nan 0.000 0.493 88 E N 0.300 120.390 120.200 -0.183 0.000 2.520 88 E HA 0.145 4.485 4.350 -0.017 0.000 0.201 88 E C 1.843 178.453 176.600 0.016 0.000 0.894 88 E CA 0.029 56.310 56.400 -0.198 0.000 1.161 88 E CB 0.075 29.405 29.700 -0.617 0.000 1.137 88 E HN 0.151 nan 8.360 nan 0.000 0.510 89 L N 2.317 123.603 121.223 0.104 0.000 2.081 89 L HA -0.130 4.199 4.340 -0.017 0.000 0.212 89 L C -0.503 176.515 176.870 0.247 0.000 1.080 89 L CA 1.530 56.491 54.840 0.202 0.000 0.754 89 L CB -1.588 40.604 42.059 0.222 0.000 0.893 89 L HN 0.135 nan 8.230 nan 0.000 0.433 90 P HA 0.009 nan 4.420 nan 0.000 0.255 90 P C 0.748 178.332 177.300 0.473 0.000 1.248 90 P CA 0.622 63.985 63.100 0.438 0.000 0.807 90 P CB -0.114 31.987 31.700 0.668 0.000 1.150 91 T N -1.534 113.173 114.554 0.256 0.000 2.814 91 T HA 0.142 4.482 4.350 -0.017 0.000 0.284 91 T C 1.092 175.460 174.700 -0.555 0.000 0.998 91 T CA -0.318 61.715 62.100 -0.111 0.000 0.935 91 T CB 0.349 69.124 68.868 -0.155 0.000 1.167 91 T HN -0.104 nan 8.240 nan 0.000 0.545 92 D N -1.039 118.595 120.400 -1.277 0.000 2.355 92 D HA -0.028 4.602 4.640 -0.017 0.000 0.218 92 D C 1.327 177.450 176.300 -0.294 0.000 1.004 92 D CA 0.389 53.748 54.000 -1.068 0.000 0.880 92 D CB -0.198 39.975 40.800 -1.045 0.000 0.911 92 D HN 0.785 nan 8.370 nan 0.000 0.528 93 E N -0.270 119.821 120.200 -0.181 0.000 2.076 93 E HA 0.038 4.378 4.350 -0.017 0.000 0.190 93 E C 0.992 177.640 176.600 0.081 0.000 0.979 93 E CA 0.976 57.383 56.400 0.012 0.000 0.807 93 E CB 0.231 29.982 29.700 0.083 0.000 0.761 93 E HN 0.513 nan 8.360 nan 0.000 0.454 94 C N -1.336 117.995 119.300 0.052 0.000 3.336 94 C HA 0.792 5.242 4.460 -0.017 0.000 0.339 94 C C -1.602 173.358 174.990 -0.050 0.000 1.468 94 C CA -1.255 57.782 59.018 0.032 0.000 1.287 94 C CB 0.977 28.798 27.740 0.135 0.000 1.682 94 C HN 0.144 nan 8.230 nan 0.000 0.451 95 L N 1.338 122.388 121.223 -0.289 0.000 2.455 95 L HA 0.582 4.911 4.340 -0.017 0.000 0.264 95 L C -1.043 175.647 176.870 -0.300 0.000 0.968 95 L CA -0.543 54.074 54.840 -0.371 0.000 0.827 95 L CB 1.928 43.523 42.059 -0.773 0.000 1.317 95 L HN 0.982 nan 8.230 nan 0.000 0.407 96 W N 4.533 125.752 121.300 -0.134 0.000 2.335 96 W HA 0.401 5.051 4.660 -0.016 0.000 0.306 96 W C 0.467 177.008 176.519 0.036 0.000 1.216 96 W CA -0.038 57.335 57.345 0.047 0.000 1.237 96 W CB 1.963 31.522 29.460 0.165 0.000 1.243 96 W HN 0.822 nan 8.180 nan 0.000 0.493 97 A N 5.698 128.367 122.820 -0.252 0.000 1.969 97 A HA -0.172 4.138 4.320 -0.017 0.000 0.218 97 A C 0.373 177.680 177.584 -0.462 0.000 1.169 97 A CA 0.728 52.630 52.037 -0.225 0.000 0.635 97 A CB -0.548 18.300 19.000 -0.252 0.000 0.810 97 A HN 0.651 nan 8.150 nan 0.000 0.445 98 W N 0.803 122.048 121.300 -0.092 0.000 1.978 98 W HA 0.428 5.077 4.660 -0.018 0.000 0.373 98 W C 0.684 177.414 176.519 0.352 0.000 0.813 98 W CA -0.653 56.776 57.345 0.140 0.000 1.571 98 W CB 0.431 29.979 29.460 0.145 0.000 1.746 98 W HN 0.237 nan 8.180 nan 0.000 0.302 99 Q N 1.241 121.236 119.800 0.326 0.000 2.508 99 Q HA -0.133 4.197 4.340 -0.017 0.000 0.214 99 Q C 1.667 177.813 176.000 0.242 0.000 0.979 99 Q CA 0.952 56.913 55.803 0.264 0.000 0.911 99 Q CB 0.125 28.927 28.738 0.108 0.000 0.969 99 Q HN 0.418 nan 8.270 nan 0.000 0.504 100 K N 0.632 121.202 120.400 0.284 0.000 2.296 100 K HA 0.040 4.350 4.320 -0.017 0.000 0.200 100 K C 0.394 177.121 176.600 0.210 0.000 1.048 100 K CA 0.036 56.454 56.287 0.218 0.000 0.966 100 K CB -0.179 32.452 32.500 0.218 0.000 0.754 100 K HN 0.387 nan 8.250 nan 0.000 0.466 101 N N 3.027 121.904 118.700 0.296 0.000 2.412 101 N HA -0.072 4.657 4.740 -0.017 0.000 0.254 101 N C -0.020 175.571 175.510 0.135 0.000 1.232 101 N CA 0.014 53.204 53.050 0.233 0.000 0.880 101 N CB 0.365 39.055 38.487 0.338 0.000 1.076 101 N HN 0.191 nan 8.380 nan 0.000 0.458 102 Q N 1.366 121.212 119.800 0.077 0.000 2.304 102 Q HA -0.102 4.228 4.340 -0.017 0.000 0.301 102 Q C -0.294 175.693 176.000 -0.023 0.000 1.063 102 Q CA -0.059 55.757 55.803 0.021 0.000 0.947 102 Q CB 0.520 29.249 28.738 -0.016 0.000 1.201 102 Q HN 0.651 nan 8.270 nan 0.000 0.389 103 D N 0.858 121.254 120.400 -0.007 0.000 2.978 103 D HA -0.212 4.418 4.640 -0.017 0.000 0.205 103 D C 0.370 176.697 176.300 0.045 0.000 1.093 103 D CA 1.315 55.316 54.000 0.001 0.000 1.006 103 D CB -0.421 40.318 40.800 -0.102 0.000 1.116 103 D HN 0.703 nan 8.370 nan 0.000 0.419 104 I N -0.147 120.455 120.570 0.054 0.000 2.286 104 I HA -0.072 4.088 4.170 -0.017 0.000 0.245 104 I C -0.602 175.595 176.117 0.134 0.000 1.104 104 I CA 1.172 62.522 61.300 0.084 0.000 1.397 104 I CB -2.028 36.056 38.000 0.140 0.000 1.072 104 I HN 0.119 nan 8.210 nan 0.000 0.417 105 P HA -0.142 nan 4.420 nan 0.000 0.217 105 P C 1.592 178.957 177.300 0.108 0.000 1.150 105 P CA 1.260 64.421 63.100 0.102 0.000 0.832 105 P CB 0.069 31.816 31.700 0.078 0.000 0.787 106 Q N -0.846 119.035 119.800 0.135 0.000 2.030 106 Q HA -0.140 4.189 4.340 -0.017 0.000 0.204 106 Q C 2.046 178.231 176.000 0.308 0.000 0.986 106 Q CA 1.489 57.403 55.803 0.186 0.000 0.843 106 Q CB -1.454 27.440 28.738 0.260 0.000 0.904 106 Q HN 0.157 nan 8.270 nan 0.000 0.420 107 L N -0.272 121.178 121.223 0.378 0.000 2.093 107 L HA -0.122 4.208 4.340 -0.017 0.000 0.208 107 L C 2.122 179.215 176.870 0.372 0.000 1.085 107 L CA 1.764 56.909 54.840 0.508 0.000 0.755 107 L CB -0.891 41.356 42.059 0.314 0.000 0.904 107 L HN 0.247 nan 8.230 nan 0.000 0.435 108 T N -1.631 113.067 114.554 0.240 0.000 2.746 108 T HA -0.119 4.221 4.350 -0.017 0.000 0.267 108 T C 1.710 176.506 174.700 0.160 0.000 1.039 108 T CA 1.696 63.917 62.100 0.202 0.000 1.142 108 T CB -0.107 68.851 68.868 0.150 0.000 0.866 108 T HN 0.275 nan 8.240 nan 0.000 0.444 109 S N 0.182 115.922 115.700 0.067 0.000 2.540 109 S HA 0.346 4.806 4.470 -0.017 0.000 0.218 109 S C 0.703 175.114 174.600 -0.315 0.000 0.977 109 S CA -0.303 57.856 58.200 -0.068 0.000 0.918 109 S CB -0.237 62.924 63.200 -0.065 0.000 0.806 109 S HN 0.530 nan 8.310 nan 0.000 0.496 110 I N 2.159 122.504 120.570 -0.374 0.000 6.673 110 I HA -0.225 3.935 4.170 -0.017 0.000 0.126 110 I C 0.370 175.556 176.117 -1.550 0.000 1.823 110 I CA 0.551 61.199 61.300 -1.088 0.000 2.064 110 I CB -2.059 35.325 38.000 -1.026 0.000 3.515 110 I HN 0.415 nan 8.210 nan 0.000 0.178 111 S N -0.511 114.606 115.700 -0.972 0.000 3.021 111 S HA 0.277 4.737 4.470 -0.017 0.000 0.252 111 S C -0.177 174.341 174.600 -0.137 0.000 0.996 111 S CA -0.850 56.971 58.200 -0.631 0.000 1.084 111 S CB -0.098 62.928 63.200 -0.290 0.000 1.021 111 S HN 0.555 nan 8.310 nan 0.000 0.566 112 W N 2.531 123.961 121.300 0.216 0.000 2.049 112 W HA 0.754 5.404 4.660 -0.017 0.000 0.356 112 W C 0.159 176.943 176.519 0.442 0.000 1.323 112 W CA -0.277 57.247 57.345 0.298 0.000 1.336 112 W CB -0.299 29.335 29.460 0.289 0.000 1.176 112 W HN 0.300 nan 8.180 nan 0.000 0.623 113 S N -0.882 115.179 115.700 0.602 0.000 2.704 113 S HA 0.549 5.009 4.470 -0.017 0.000 0.296 113 S C -2.258 172.512 174.600 0.283 0.000 1.138 113 S CA -1.506 56.971 58.200 0.461 0.000 0.875 113 S CB 1.766 65.133 63.200 0.278 0.000 1.151 113 S HN 0.267 nan 8.310 nan 0.000 0.500 114 P HA -0.024 nan 4.420 nan 0.000 0.226 114 P C 1.022 178.315 177.300 -0.011 0.000 1.146 114 P CA 1.227 64.320 63.100 -0.012 0.000 0.773 114 P CB -0.108 31.577 31.700 -0.026 0.000 0.772 115 S N -2.974 112.746 115.700 0.033 0.000 2.556 115 S HA 0.092 4.552 4.470 -0.017 0.000 0.216 115 S C 0.917 175.502 174.600 -0.024 0.000 0.970 115 S CA -0.389 57.808 58.200 -0.004 0.000 0.912 115 S CB -0.855 62.352 63.200 0.011 0.000 0.790 115 S HN 0.036 nan 8.310 nan 0.000 0.504 116 S N 1.373 117.083 115.700 0.017 0.000 2.626 116 S HA -0.005 4.455 4.470 -0.017 0.000 0.303 116 S C 1.154 175.647 174.600 -0.178 0.000 1.256 116 S CA -0.151 58.038 58.200 -0.018 0.000 1.069 116 S CB 0.830 64.071 63.200 0.068 0.000 0.807 116 S HN 0.540 nan 8.310 nan 0.000 0.500 117 Q N 4.681 124.294 119.800 -0.311 0.000 2.083 117 Q HA 0.002 4.332 4.340 -0.017 0.000 0.198 117 Q C 2.094 177.558 176.000 -0.892 0.000 0.969 117 Q CA 1.644 57.064 55.803 -0.637 0.000 0.838 117 Q CB -0.042 28.232 28.738 -0.773 0.000 0.900 117 Q HN 0.765 nan 8.270 nan 0.000 0.436 118 R N -0.676 119.455 120.500 -0.615 0.000 2.096 118 R HA -0.052 4.278 4.340 -0.017 0.000 0.235 118 R C 2.136 178.308 176.300 -0.213 0.000 1.127 118 R CA 1.727 57.609 56.100 -0.365 0.000 0.968 118 R CB -0.937 29.245 30.300 -0.197 0.000 0.861 118 R HN 0.310 nan 8.270 nan 0.000 0.440 119 T N 1.088 115.508 114.554 -0.223 0.000 2.857 119 T HA -0.130 4.210 4.350 -0.017 0.000 0.266 119 T C 1.751 176.456 174.700 0.008 0.000 1.048 119 T CA 1.290 63.299 62.100 -0.151 0.000 1.139 119 T CB -0.036 68.773 68.868 -0.098 0.000 0.874 119 T HN 0.422 nan 8.240 nan 0.000 0.455 120 E N -0.400 119.757 120.200 -0.072 0.000 2.106 120 E HA -0.156 4.184 4.350 -0.017 0.000 0.192 120 E C 1.858 178.566 176.600 0.179 0.000 0.984 120 E CA 0.951 57.355 56.400 0.006 0.000 0.806 120 E CB -0.051 29.601 29.700 -0.080 0.000 0.750 120 E HN 0.496 nan 8.360 nan 0.000 0.458 121 W N 0.544 121.832 121.300 -0.021 0.000 2.333 121 W HA -0.171 4.479 4.660 -0.017 0.000 0.316 121 W C 2.386 178.871 176.519 -0.057 0.000 1.215 121 W CA 0.727 58.042 57.345 -0.050 0.000 1.278 121 W CB -1.293 28.111 29.460 -0.093 0.000 1.154 121 W HN 0.063 nan 8.180 nan 0.000 0.486 122 V N -0.442 119.567 119.914 0.159 0.000 2.427 122 V HA -0.294 3.816 4.120 -0.017 0.000 0.248 122 V C 2.083 178.202 176.094 0.041 0.000 1.051 122 V CA 1.997 64.300 62.300 0.005 0.000 1.048 122 V CB -0.782 30.967 31.823 -0.123 0.000 0.666 122 V HN 0.151 nan 8.190 nan 0.000 0.456 123 Y N 0.155 120.475 120.300 0.033 0.000 2.114 123 Y HA -0.192 4.347 4.550 -0.017 0.000 0.284 123 Y C 2.350 178.274 175.900 0.039 0.000 1.143 123 Y CA 2.513 60.599 58.100 -0.023 0.000 1.135 123 Y CB -0.258 38.137 38.460 -0.108 0.000 0.980 123 Y HN 0.118 nan 8.280 nan 0.000 0.499 124 V N 0.665 120.721 119.914 0.235 0.000 2.358 124 V HA -0.278 3.831 4.120 -0.017 0.000 0.246 124 V C 2.410 178.559 176.094 0.091 0.000 1.047 124 V CA 2.142 64.540 62.300 0.164 0.000 1.035 124 V CB -0.727 31.202 31.823 0.177 0.000 0.658 124 V HN 0.294 nan 8.190 nan 0.000 0.452 125 R N 0.749 121.281 120.500 0.054 0.000 2.073 125 R HA -0.107 4.222 4.340 -0.017 0.000 0.234 125 R C 2.052 178.393 176.300 0.067 0.000 1.134 125 R CA 1.857 57.984 56.100 0.046 0.000 0.952 125 R CB -1.010 29.288 30.300 -0.004 0.000 0.850 125 R HN 0.464 nan 8.270 nan 0.000 0.433 126 L N -0.376 120.798 121.223 -0.082 0.000 2.012 126 L HA -0.082 4.248 4.340 -0.017 0.000 0.210 126 L C 2.472 179.320 176.870 -0.036 0.000 1.073 126 L CA 1.710 56.441 54.840 -0.182 0.000 0.748 126 L CB -1.060 40.441 42.059 -0.930 0.000 0.891 126 L HN 0.531 nan 8.230 nan 0.000 0.431 127 G N -1.153 107.668 108.800 0.035 0.000 2.418 127 G HA2 -0.351 3.598 3.960 -0.017 0.000 0.217 127 G HA3 -0.351 3.598 3.960 -0.017 0.000 0.217 127 G C 1.498 176.412 174.900 0.022 0.000 1.158 127 G CA 0.888 46.057 45.100 0.114 0.000 0.771 127 G HN 0.392 nan 8.290 nan 0.000 0.545 128 Y N 1.916 122.182 120.300 -0.055 0.000 2.145 128 Y HA -0.150 4.390 4.550 -0.017 0.000 0.286 128 Y C 2.420 178.220 175.900 -0.167 0.000 1.145 128 Y CA 2.096 60.147 58.100 -0.081 0.000 1.148 128 Y CB -0.111 38.308 38.460 -0.068 0.000 0.981 128 Y HN 0.194 nan 8.280 nan 0.000 0.507 129 D N 0.507 120.802 120.400 -0.175 0.000 2.123 129 D HA -0.216 4.413 4.640 -0.017 0.000 0.196 129 D C 2.246 178.043 176.300 -0.840 0.000 0.992 129 D CA 1.957 55.625 54.000 -0.553 0.000 0.833 129 D CB -0.384 40.166 40.800 -0.416 0.000 0.954 129 D HN 0.496 nan 8.370 nan 0.000 0.455 130 I N 1.015 121.321 120.570 -0.440 0.000 2.315 130 I HA -0.227 3.933 4.170 -0.017 0.000 0.248 130 I C 2.499 178.506 176.117 -0.183 0.000 1.117 130 I CA 1.430 62.583 61.300 -0.245 0.000 1.404 130 I CB -0.545 37.334 38.000 -0.201 0.000 1.071 130 I HN 0.111 nan 8.210 nan 0.000 0.419 131 T N -1.472 112.952 114.554 -0.217 0.000 2.788 131 T HA -0.198 4.142 4.350 -0.017 0.000 0.268 131 T C 1.845 176.537 174.700 -0.013 0.000 1.044 131 T CA 0.920 62.989 62.100 -0.052 0.000 1.139 131 T CB -0.244 68.578 68.868 -0.078 0.000 0.867 131 T HN 0.233 nan 8.240 nan 0.000 0.454 132 Q N 0.274 119.855 119.800 -0.365 0.000 2.079 132 Q HA -0.030 4.300 4.340 -0.017 0.000 0.200 132 Q C 2.158 178.105 176.000 -0.089 0.000 0.974 132 Q CA 1.425 57.028 55.803 -0.333 0.000 0.840 132 Q CB -0.651 27.723 28.738 -0.606 0.000 0.898 132 Q HN 0.685 nan 8.270 nan 0.000 0.430 133 Y N 1.427 121.687 120.300 -0.067 0.000 2.200 133 Y HA -0.111 4.428 4.550 -0.017 0.000 0.290 133 Y C 2.064 178.035 175.900 0.118 0.000 1.137 133 Y CA 0.781 58.876 58.100 -0.008 0.000 1.163 133 Y CB -0.681 37.705 38.460 -0.124 0.000 0.988 133 Y HN 0.180 nan 8.280 nan 0.000 0.518 134 N N -0.385 118.463 118.700 0.246 0.000 2.166 134 N HA -0.189 4.541 4.740 -0.017 0.000 0.186 134 N C 1.773 177.424 175.510 0.235 0.000 1.019 134 N CA 1.079 54.262 53.050 0.222 0.000 0.856 134 N CB -0.893 37.707 38.487 0.188 0.000 0.993 134 N HN 0.324 nan 8.380 nan 0.000 0.426 135 F N 0.696 120.679 119.950 0.056 0.000 2.102 135 F HA -0.127 4.390 4.527 -0.017 0.000 0.298 135 F C 2.147 177.898 175.800 -0.082 0.000 1.105 135 F CA 1.014 58.890 58.000 -0.208 0.000 1.239 135 F CB -0.565 38.117 39.000 -0.530 0.000 0.991 135 F HN -0.016 nan 8.300 nan 0.000 0.474 136 F N 0.560 120.515 119.950 0.009 0.000 2.134 136 F HA -0.157 4.360 4.527 -0.016 0.000 0.299 136 F C 1.875 177.642 175.800 -0.056 0.000 1.097 136 F CA 1.691 59.722 58.000 0.053 0.000 1.264 136 F CB -0.473 38.695 39.000 0.281 0.000 1.001 136 F HN -0.045 nan 8.300 nan 0.000 0.479 137 L N -0.200 121.143 121.223 0.199 0.000 2.093 137 L HA -0.192 4.138 4.340 -0.017 0.000 0.208 137 L C 2.049 178.869 176.870 -0.083 0.000 1.085 137 L CA 1.270 56.168 54.840 0.096 0.000 0.755 137 L CB -0.799 41.366 42.059 0.177 0.000 0.904 137 L HN 0.051 nan 8.230 nan 0.000 0.435 138 D N -0.543 119.784 120.400 -0.122 0.000 2.117 138 D HA -0.159 4.471 4.640 -0.017 0.000 0.198 138 D C 2.354 178.410 176.300 -0.406 0.000 0.982 138 D CA 0.883 54.780 54.000 -0.171 0.000 0.828 138 D CB -0.081 40.652 40.800 -0.111 0.000 0.967 138 D HN 0.213 nan 8.370 nan 0.000 0.464 139 Q N -0.267 119.090 119.800 -0.739 0.000 2.297 139 Q HA -0.036 4.294 4.340 -0.017 0.000 0.204 139 Q C 1.646 177.204 176.000 -0.738 0.000 0.962 139 Q CA 1.137 56.325 55.803 -1.025 0.000 0.879 139 Q CB -0.107 27.373 28.738 -2.097 0.000 0.947 139 Q HN 0.442 nan 8.270 nan 0.000 0.462 140 T N -3.195 111.010 114.554 -0.581 0.000 3.092 140 T HA 0.148 4.487 4.350 -0.017 0.000 0.258 140 T C 0.414 174.984 174.700 -0.218 0.000 1.031 140 T CA -0.337 61.536 62.100 -0.379 0.000 0.925 140 T CB 0.334 68.926 68.868 -0.459 0.000 1.036 140 T HN -0.125 nan 8.240 nan 0.000 0.544 141 E N 1.584 121.665 120.200 -0.199 0.000 2.465 141 E HA 0.387 4.727 4.350 -0.017 0.000 0.260 141 E C 1.469 178.014 176.600 -0.091 0.000 0.980 141 E CA 1.360 57.696 56.400 -0.107 0.000 0.927 141 E CB -0.347 29.298 29.700 -0.091 0.000 0.934 141 E HN 0.457 nan 8.360 nan 0.000 0.459 142 G N 3.712 112.479 108.800 -0.055 0.000 2.225 142 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.254 142 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.254 142 G C 0.320 175.192 174.900 -0.047 0.000 0.988 142 G CA 0.283 45.355 45.100 -0.047 0.000 0.625 142 G HN 0.500 nan 8.290 nan 0.000 0.527 143 M N 1.707 121.272 119.600 -0.058 0.000 2.200 143 M HA 0.396 4.866 4.480 -0.017 0.000 0.355 143 M C 1.662 177.941 176.300 -0.035 0.000 1.283 143 M CA 1.102 56.371 55.300 -0.050 0.000 1.124 143 M CB 1.018 33.580 32.600 -0.064 0.000 1.625 143 M HN 0.366 nan 8.290 nan 0.000 0.463 144 T N -2.768 111.768 114.554 -0.030 0.000 3.044 144 T HA 0.073 4.413 4.350 -0.017 0.000 0.260 144 T C 0.345 175.030 174.700 -0.025 0.000 1.019 144 T CA -0.638 61.448 62.100 -0.024 0.000 0.921 144 T CB -0.170 68.687 68.868 -0.019 0.000 1.053 144 T HN 0.744 nan 8.240 nan 0.000 0.533 145 D N 1.479 121.861 120.400 -0.029 0.000 2.423 145 D HA 0.208 4.838 4.640 -0.017 0.000 0.238 145 D C 1.424 177.701 176.300 -0.038 0.000 1.142 145 D CA 0.214 54.196 54.000 -0.030 0.000 0.884 145 D CB 1.518 42.300 40.800 -0.030 0.000 1.199 145 D HN 0.148 nan 8.370 nan 0.000 0.438 146 A N 2.149 124.944 122.820 -0.042 0.000 1.917 146 A HA -0.289 4.020 4.320 -0.017 0.000 0.219 146 A C 2.067 179.605 177.584 -0.075 0.000 1.182 146 A CA 2.093 54.096 52.037 -0.057 0.000 0.633 146 A CB -0.746 18.219 19.000 -0.057 0.000 0.819 146 A HN 0.758 nan 8.150 nan 0.000 0.448 147 E N -0.314 119.845 120.200 -0.069 0.000 2.031 147 E HA -0.132 4.208 4.350 -0.017 0.000 0.193 147 E C 2.050 178.589 176.600 -0.102 0.000 0.994 147 E CA 2.183 58.530 56.400 -0.088 0.000 0.800 147 E CB -0.688 28.972 29.700 -0.067 0.000 0.752 147 E HN 0.503 nan 8.360 nan 0.000 0.447 148 T N 1.032 115.547 114.554 -0.065 0.000 2.788 148 T HA -0.091 4.249 4.350 -0.017 0.000 0.268 148 T C 1.843 176.533 174.700 -0.016 0.000 1.044 148 T CA 1.265 63.343 62.100 -0.036 0.000 1.139 148 T CB -0.255 68.594 68.868 -0.031 0.000 0.867 148 T HN 0.123 nan 8.240 nan 0.000 0.454 149 L N 0.453 121.657 121.223 -0.032 0.000 2.083 149 L HA -0.098 4.232 4.340 -0.017 0.000 0.209 149 L C 2.822 179.675 176.870 -0.028 0.000 1.083 149 L CA 1.388 56.216 54.840 -0.020 0.000 0.752 149 L CB -0.467 41.573 42.059 -0.032 0.000 0.899 149 L HN 0.175 nan 8.230 nan 0.000 0.433 150 R N 0.029 120.483 120.500 -0.077 0.000 2.075 150 R HA -0.157 4.173 4.340 -0.017 0.000 0.232 150 R C 2.336 178.599 176.300 -0.062 0.000 1.126 150 R CA 1.263 57.303 56.100 -0.099 0.000 0.963 150 R CB -0.051 30.140 30.300 -0.182 0.000 0.858 150 R HN 0.381 nan 8.270 nan 0.000 0.435 151 Q N -0.208 119.495 119.800 -0.162 0.000 2.084 151 Q HA -0.162 4.168 4.340 -0.017 0.000 0.202 151 Q C 2.234 178.303 176.000 0.115 0.000 0.978 151 Q CA 1.716 57.343 55.803 -0.295 0.000 0.844 151 Q CB -0.064 28.356 28.738 -0.530 0.000 0.898 151 Q HN 0.334 nan 8.270 nan 0.000 0.426 152 R N 0.249 120.872 120.500 0.204 0.000 2.081 152 R HA -0.120 4.210 4.340 -0.017 0.000 0.235 152 R C 2.322 178.708 176.300 0.143 0.000 1.131 152 R CA 1.161 57.416 56.100 0.258 0.000 0.960 152 R CB -0.403 30.004 30.300 0.179 0.000 0.856 152 R HN 0.218 nan 8.270 nan 0.000 0.436 153 A N 1.342 124.217 122.820 0.091 0.000 1.877 153 A HA -0.214 4.095 4.320 -0.017 0.000 0.216 153 A C 1.923 179.567 177.584 0.101 0.000 1.186 153 A CA 1.514 53.594 52.037 0.072 0.000 0.620 153 A CB -0.369 18.650 19.000 0.032 0.000 0.822 153 A HN 0.325 nan 8.150 nan 0.000 0.443 154 E N -0.548 119.731 120.200 0.133 0.000 2.106 154 E HA -0.120 4.220 4.350 -0.017 0.000 0.192 154 E C 1.861 178.468 176.600 0.012 0.000 0.984 154 E CA 0.873 57.370 56.400 0.162 0.000 0.806 154 E CB -0.156 29.760 29.700 0.361 0.000 0.750 154 E HN 0.508 nan 8.360 nan 0.000 0.458 155 I N 0.954 121.511 120.570 -0.021 0.000 2.315 155 I HA -0.220 3.940 4.170 -0.017 0.000 0.248 155 I C 2.183 178.125 176.117 -0.292 0.000 1.117 155 I CA 1.371 62.516 61.300 -0.258 0.000 1.404 155 I CB -0.713 37.214 38.000 -0.123 0.000 1.071 155 I HN 0.083 nan 8.210 nan 0.000 0.419 156 R N -0.405 120.057 120.500 -0.063 0.000 2.148 156 R HA -0.177 4.153 4.340 -0.017 0.000 0.227 156 R C 2.250 178.518 176.300 -0.054 0.000 1.103 156 R CA 1.090 57.172 56.100 -0.030 0.000 0.983 156 R CB -0.397 29.928 30.300 0.041 0.000 0.874 156 R HN 0.257 nan 8.270 nan 0.000 0.451 157 F N 1.420 121.280 119.950 -0.151 0.000 2.113 157 F HA -0.122 4.395 4.527 -0.017 0.000 0.297 157 F C 1.762 177.452 175.800 -0.183 0.000 1.103 157 F CA 1.360 59.286 58.000 -0.123 0.000 1.248 157 F CB -0.244 38.691 39.000 -0.108 0.000 0.999 157 F HN -0.135 nan 8.300 nan 0.000 0.475 158 L N 0.188 121.130 121.223 -0.468 0.000 2.042 158 L HA -0.216 4.114 4.340 -0.017 0.000 0.210 158 L C 2.753 179.262 176.870 -0.602 0.000 1.076 158 L CA 1.749 56.178 54.840 -0.685 0.000 0.749 158 L CB -0.753 40.677 42.059 -1.050 0.000 0.893 158 L HN 0.154 nan 8.230 nan 0.000 0.432 159 R N 0.271 120.368 120.500 -0.671 0.000 2.075 159 R HA -0.160 4.170 4.340 -0.017 0.000 0.232 159 R C 2.369 178.728 176.300 0.098 0.000 1.126 159 R CA 1.352 57.316 56.100 -0.226 0.000 0.963 159 R CB -0.210 30.066 30.300 -0.039 0.000 0.858 159 R HN 0.331 nan 8.270 nan 0.000 0.435 160 A N 1.224 124.066 122.820 0.037 0.000 1.877 160 A HA -0.185 4.125 4.320 -0.017 0.000 0.216 160 A C 2.043 179.716 177.584 0.147 0.000 1.186 160 A CA 1.387 53.508 52.037 0.141 0.000 0.620 160 A CB -0.681 18.297 19.000 -0.035 0.000 0.822 160 A HN 0.400 nan 8.150 nan 0.000 0.443 161 L N -0.788 120.387 121.223 -0.081 0.000 2.042 161 L HA -0.185 4.145 4.340 -0.017 0.000 0.210 161 L C 2.237 179.357 176.870 0.416 0.000 1.076 161 L CA 2.614 57.501 54.840 0.078 0.000 0.749 161 L CB -0.904 41.072 42.059 -0.139 0.000 0.893 161 L HN 0.521 nan 8.230 nan 0.000 0.432 162 H N -2.071 117.124 119.070 0.208 0.000 2.353 162 H HA -0.152 4.394 4.556 -0.017 0.000 0.300 162 H C 1.866 177.345 175.328 0.252 0.000 1.090 162 H CA 2.333 58.519 56.048 0.230 0.000 1.327 162 H CB -0.402 29.377 29.762 0.027 0.000 1.383 162 H HN 0.369 nan 8.280 nan 0.000 0.508 163 Y N -1.296 119.283 120.300 0.465 0.000 2.274 163 Y HA -0.220 4.320 4.550 -0.017 0.000 0.290 163 Y C 2.182 178.274 175.900 0.321 0.000 1.145 163 Y CA 1.016 59.386 58.100 0.449 0.000 1.203 163 Y CB -0.623 38.071 38.460 0.389 0.000 0.984 163 Y HN 0.362 nan 8.280 nan 0.000 0.533 164 W N -0.633 120.823 121.300 0.261 0.000 2.358 164 W HA -0.271 4.379 4.660 -0.017 0.000 0.303 164 W C 1.648 178.170 176.519 0.005 0.000 1.208 164 W CA 1.650 59.023 57.345 0.046 0.000 1.274 164 W CB -0.943 28.480 29.460 -0.062 0.000 1.138 164 W HN 0.106 nan 8.180 nan 0.000 0.515 165 Y N -0.746 119.491 120.300 -0.105 0.000 2.181 165 Y HA -0.206 4.333 4.550 -0.018 0.000 0.288 165 Y C 2.318 178.069 175.900 -0.248 0.000 1.146 165 Y CA 2.109 59.971 58.100 -0.397 0.000 1.164 165 Y CB -1.244 37.105 38.460 -0.185 0.000 0.982 165 Y HN -0.121 nan 8.280 nan 0.000 0.515 166 F N -1.021 119.008 119.950 0.131 0.000 2.102 166 F HA -0.226 4.291 4.527 -0.016 0.000 0.298 166 F C 2.229 178.096 175.800 0.112 0.000 1.105 166 F CA 1.087 59.221 58.000 0.223 0.000 1.239 166 F CB -1.071 38.047 39.000 0.195 0.000 0.991 166 F HN 0.047 nan 8.300 nan 0.000 0.474 167 L N 0.414 121.699 121.223 0.104 0.000 1.994 167 L HA -0.219 4.111 4.340 -0.017 0.000 0.208 167 L C 1.957 178.594 176.870 -0.387 0.000 1.071 167 L CA 2.249 56.979 54.840 -0.183 0.000 0.745 167 L CB -1.191 40.634 42.059 -0.390 0.000 0.892 167 L HN 0.152 nan 8.230 nan 0.000 0.431 168 D N -1.324 118.660 120.400 -0.693 0.000 2.144 168 D HA -0.188 4.442 4.640 -0.017 0.000 0.199 168 D C 2.129 178.282 176.300 -0.245 0.000 0.984 168 D CA 1.457 55.138 54.000 -0.531 0.000 0.834 168 D CB -0.009 40.146 40.800 -1.075 0.000 0.955 168 D HN 0.429 nan 8.370 nan 0.000 0.465 169 L N -1.327 119.744 121.223 -0.253 0.000 2.127 169 L HA 0.069 4.398 4.340 -0.017 0.000 0.203 169 L C 1.301 177.976 176.870 -0.326 0.000 1.080 169 L CA 0.526 55.186 54.840 -0.299 0.000 0.768 169 L CB -0.076 41.653 42.059 -0.552 0.000 0.924 169 L HN 0.076 nan 8.230 nan 0.000 0.444 170 F N -1.247 118.801 119.950 0.164 0.000 2.724 170 F HA 0.344 4.861 4.527 -0.017 0.000 0.306 170 F C 1.736 177.634 175.800 0.163 0.000 1.100 170 F CA 0.425 58.554 58.000 0.215 0.000 1.255 170 F CB 0.303 39.481 39.000 0.297 0.000 1.072 170 F HN 0.071 nan 8.300 nan 0.000 0.589 171 G N 1.378 110.325 108.800 0.244 0.000 2.184 171 G HA2 -0.314 3.635 3.960 -0.017 0.000 0.264 171 G HA3 -0.314 3.635 3.960 -0.017 0.000 0.264 171 G C 0.266 175.254 174.900 0.147 0.000 0.975 171 G CA 0.848 46.048 45.100 0.167 0.000 0.642 171 G HN 0.554 nan 8.290 nan 0.000 0.536 172 K N -2.296 118.221 120.400 0.195 0.000 2.580 172 K HA 0.849 5.159 4.320 -0.017 0.000 0.288 172 K C -0.912 175.729 176.600 0.068 0.000 1.041 172 K CA -0.566 55.784 56.287 0.105 0.000 0.855 172 K CB 0.885 33.435 32.500 0.084 0.000 1.543 172 K HN 1.643 nan 8.250 nan 0.000 0.388 173 A N 0.428 123.185 122.820 -0.105 0.000 2.577 173 A HA 0.530 4.840 4.320 -0.017 0.000 0.297 173 A C -2.986 174.364 177.584 -0.390 0.000 1.060 173 A CA -1.291 50.452 52.037 -0.490 0.000 0.697 173 A CB 1.688 20.428 19.000 -0.434 0.000 1.281 173 A HN 0.497 nan 8.150 nan 0.000 0.402 174 P HA 0.255 nan 4.420 nan 0.000 0.273 174 P C -0.842 176.353 177.300 -0.174 0.000 1.319 174 P CA 0.400 63.331 63.100 -0.280 0.000 0.885 174 P CB -0.177 31.342 31.700 -0.303 0.000 1.015 175 F N 5.015 124.850 119.950 -0.192 0.000 2.396 175 F HA 0.438 4.954 4.527 -0.017 0.000 0.343 175 F C 0.221 175.959 175.800 -0.103 0.000 1.104 175 F CA 0.085 58.002 58.000 -0.139 0.000 1.161 175 F CB 1.162 39.991 39.000 -0.284 0.000 1.146 175 F HN 0.144 nan 8.300 nan 0.000 0.522 176 K N 4.702 124.467 120.400 -1.059 0.000 2.550 176 K HA 0.092 4.402 4.320 -0.017 0.000 0.252 176 K C -0.286 175.717 176.600 -0.996 0.000 0.943 176 K CA -0.617 55.204 56.287 -0.776 0.000 0.806 176 K CB 2.175 34.477 32.500 -0.330 0.000 1.289 176 K HN 0.565 nan 8.250 nan 0.000 0.435 177 E N 1.254 121.013 120.200 -0.735 0.000 2.190 177 E HA 0.033 4.373 4.350 -0.017 0.000 0.191 177 E C -0.029 176.237 176.600 -0.558 0.000 0.978 177 E CA 1.356 57.411 56.400 -0.576 0.000 0.839 177 E CB 0.451 29.899 29.700 -0.420 0.000 0.787 177 E HN 0.449 nan 8.360 nan 0.000 0.473 178 H N -1.542 117.489 119.070 -0.067 0.000 2.797 178 H HA 0.227 4.773 4.556 -0.017 0.000 0.362 178 H C -1.123 174.233 175.328 0.047 0.000 1.183 178 H CA -1.007 55.052 56.048 0.018 0.000 1.197 178 H CB 0.561 30.334 29.762 0.019 0.000 1.835 178 H HN 0.031 nan 8.280 nan 0.000 0.567 179 F N 2.362 122.389 119.950 0.127 0.000 2.404 179 F HA 0.344 4.860 4.527 -0.017 0.000 0.358 179 F C 0.053 175.893 175.800 0.067 0.000 1.120 179 F CA -0.009 58.043 58.000 0.086 0.000 1.144 179 F CB 0.221 39.318 39.000 0.161 0.000 1.133 179 F HN 0.555 nan 8.300 nan 0.000 0.495 180 S N 3.782 119.237 115.700 -0.408 0.000 2.703 180 S HA 0.322 4.781 4.470 -0.017 0.000 0.273 180 S C -0.374 174.030 174.600 -0.327 0.000 1.178 180 S CA -1.027 57.016 58.200 -0.261 0.000 0.838 180 S CB 1.114 64.263 63.200 -0.085 0.000 1.178 180 S HN 0.505 nan 8.310 nan 0.000 0.494 181 N N 0.945 119.535 118.700 -0.183 0.000 2.412 181 N HA 0.113 4.843 4.740 -0.017 0.000 0.184 181 N C -0.785 174.659 175.510 -0.110 0.000 1.101 181 N CA 0.381 53.343 53.050 -0.146 0.000 0.881 181 N CB -0.329 38.106 38.487 -0.085 0.000 0.969 181 N HN 0.566 nan 8.380 nan 0.000 0.459 182 D N 1.161 121.502 120.400 -0.098 0.000 2.382 182 D HA 0.093 4.723 4.640 -0.017 0.000 0.245 182 D C 0.783 177.038 176.300 -0.075 0.000 1.120 182 D CA -0.024 53.935 54.000 -0.068 0.000 0.890 182 D CB 1.468 42.240 40.800 -0.047 0.000 1.201 182 D HN -0.005 nan 8.370 nan 0.000 0.433 183 L N 3.092 124.283 121.223 -0.053 0.000 2.485 183 L HA 0.123 4.453 4.340 -0.017 0.000 0.275 183 L C -1.850 174.991 176.870 -0.047 0.000 1.207 183 L CA -1.351 53.461 54.840 -0.047 0.000 0.855 183 L CB -0.014 42.027 42.059 -0.030 0.000 1.114 183 L HN 0.109 nan 8.230 nan 0.000 0.485 184 P HA 0.073 nan 4.420 nan 0.000 0.272 184 P C -1.004 176.285 177.300 -0.019 0.000 1.230 184 P CA -0.323 62.743 63.100 -0.058 0.000 0.788 184 P CB 0.759 32.408 31.700 -0.085 0.000 0.949 185 V N -1.565 118.361 119.914 0.019 0.000 2.630 185 V HA 0.470 4.580 4.120 -0.017 0.000 0.305 185 V C -0.015 176.098 176.094 0.031 0.000 1.046 185 V CA -1.065 61.252 62.300 0.029 0.000 0.934 185 V CB 1.514 33.366 31.823 0.048 0.000 1.003 185 V HN 0.521 nan 8.190 nan 0.000 0.451 186 E N 2.792 122.990 120.200 -0.003 0.000 2.344 186 E HA 0.291 4.630 4.350 -0.017 0.000 0.270 186 E C -0.532 176.033 176.600 -0.059 0.000 1.021 186 E CA -0.415 55.970 56.400 -0.025 0.000 0.887 186 E CB 0.840 30.528 29.700 -0.019 0.000 0.997 186 E HN 0.790 nan 8.360 nan 0.000 0.429 187 K N 4.572 124.912 120.400 -0.099 0.000 2.545 187 K HA 0.192 4.502 4.320 -0.017 0.000 0.252 187 K C -0.864 175.659 176.600 -0.128 0.000 0.948 187 K CA -0.873 55.292 56.287 -0.203 0.000 0.827 187 K CB 0.722 32.930 32.500 -0.487 0.000 1.128 187 K HN 0.450 nan 8.250 nan 0.000 0.429 188 K N 2.687 123.040 120.400 -0.078 0.000 2.331 188 K HA 0.566 4.876 4.320 -0.017 0.000 0.238 188 K C 0.644 177.248 176.600 0.006 0.000 1.058 188 K CA 0.139 56.417 56.287 -0.016 0.000 0.871 188 K CB 0.303 32.815 32.500 0.019 0.000 1.292 188 K HN 0.558 nan 8.250 nan 0.000 0.470 189 G N 0.840 109.669 108.800 0.048 0.000 2.685 189 G HA2 -0.440 3.510 3.960 -0.017 0.000 0.357 189 G HA3 -0.440 3.510 3.960 -0.017 0.000 0.357 189 G C 0.984 175.947 174.900 0.105 0.000 1.272 189 G CA 2.149 47.296 45.100 0.080 0.000 0.972 189 G HN 0.680 nan 8.290 nan 0.000 0.550 190 T N 0.642 115.251 114.554 0.092 0.000 2.737 190 T HA -0.112 4.228 4.350 -0.017 0.000 0.269 190 T C 2.099 176.882 174.700 0.139 0.000 1.040 190 T CA 2.151 64.327 62.100 0.127 0.000 1.142 190 T CB -0.260 68.651 68.868 0.072 0.000 0.861 190 T HN 0.643 nan 8.240 nan 0.000 0.456 191 E N 0.260 120.489 120.200 0.048 0.000 2.072 191 E HA -0.122 4.218 4.350 -0.017 0.000 0.191 191 E C 2.121 178.695 176.600 -0.042 0.000 0.985 191 E CA 0.732 57.123 56.400 -0.014 0.000 0.801 191 E CB -0.161 29.490 29.700 -0.082 0.000 0.750 191 E HN 0.283 nan 8.360 nan 0.000 0.452 192 L N 0.335 121.532 121.223 -0.044 0.000 2.027 192 L HA -0.142 4.188 4.340 -0.017 0.000 0.206 192 L C 2.181 179.083 176.870 0.053 0.000 1.074 192 L CA 1.870 56.667 54.840 -0.072 0.000 0.745 192 L CB -1.071 40.956 42.059 -0.054 0.000 0.898 192 L HN 0.282 nan 8.230 nan 0.000 0.433 193 Y N 0.277 120.576 120.300 -0.002 0.000 2.081 193 Y HA -0.312 4.227 4.550 -0.017 0.000 0.280 193 Y C 2.404 178.318 175.900 0.023 0.000 1.163 193 Y CA 2.650 60.771 58.100 0.036 0.000 1.135 193 Y CB -0.838 37.677 38.460 0.092 0.000 0.970 193 Y HN 0.237 nan 8.280 nan 0.000 0.498 194 T N -0.080 114.504 114.554 0.051 0.000 2.746 194 T HA -0.272 4.068 4.350 -0.017 0.000 0.267 194 T C 1.500 176.140 174.700 -0.099 0.000 1.039 194 T CA 1.727 63.801 62.100 -0.044 0.000 1.142 194 T CB -0.887 68.023 68.868 0.069 0.000 0.866 194 T HN 0.624 nan 8.240 nan 0.000 0.444 195 Y N 1.651 121.848 120.300 -0.172 0.000 2.165 195 Y HA -0.142 4.398 4.550 -0.017 0.000 0.286 195 Y C 1.990 177.798 175.900 -0.154 0.000 1.155 195 Y CA 1.113 59.102 58.100 -0.186 0.000 1.164 195 Y CB -0.446 37.830 38.460 -0.307 0.000 0.978 195 Y HN 0.178 nan 8.280 nan 0.000 0.513 196 I N 0.013 120.521 120.570 -0.103 0.000 2.142 196 I HA -0.323 3.837 4.170 -0.017 0.000 0.240 196 I C 2.460 178.422 176.117 -0.259 0.000 1.078 196 I CA 1.302 62.522 61.300 -0.133 0.000 1.343 196 I CB -0.601 37.398 38.000 -0.002 0.000 1.046 196 I HN 0.288 nan 8.210 nan 0.000 0.405 197 Q N 0.538 120.114 119.800 -0.374 0.000 2.096 197 Q HA -0.216 4.113 4.340 -0.017 0.000 0.204 197 Q C 2.031 177.888 176.000 -0.237 0.000 0.982 197 Q CA 1.400 56.969 55.803 -0.389 0.000 0.850 197 Q CB -0.612 27.797 28.738 -0.548 0.000 0.901 197 Q HN 0.523 nan 8.270 nan 0.000 0.422 198 N N 0.525 119.084 118.700 -0.234 0.000 2.084 198 N HA -0.152 4.578 4.740 -0.017 0.000 0.190 198 N C 1.613 177.008 175.510 -0.193 0.000 1.030 198 N CA 0.891 53.833 53.050 -0.180 0.000 0.849 198 N CB 0.139 38.511 38.487 -0.193 0.000 1.012 198 N HN 0.215 nan 8.380 nan 0.000 0.423 199 E N 1.086 121.099 120.200 -0.312 0.000 2.049 199 E HA -0.154 4.185 4.350 -0.017 0.000 0.198 199 E C 2.292 178.836 176.600 -0.093 0.000 1.007 199 E CA 0.666 56.917 56.400 -0.248 0.000 0.809 199 E CB -0.470 29.040 29.700 -0.316 0.000 0.749 199 E HN 0.409 nan 8.360 nan 0.000 0.450 200 L N 1.259 122.439 121.223 -0.072 0.000 2.046 200 L HA -0.182 4.148 4.340 -0.017 0.000 0.208 200 L C 2.519 179.421 176.870 0.053 0.000 1.077 200 L CA 1.100 55.953 54.840 0.022 0.000 0.747 200 L CB -0.564 41.503 42.059 0.013 0.000 0.896 200 L HN 0.196 nan 8.230 nan 0.000 0.432 201 N N 0.249 118.963 118.700 0.023 0.000 2.120 201 N HA -0.221 4.509 4.740 -0.017 0.000 0.188 201 N C 1.738 177.292 175.510 0.072 0.000 1.024 201 N CA 1.442 54.541 53.050 0.080 0.000 0.852 201 N CB 0.109 38.630 38.487 0.057 0.000 1.003 201 N HN 0.433 nan 8.380 nan 0.000 0.424 202 E N 0.503 120.718 120.200 0.024 0.000 2.110 202 E HA -0.145 4.195 4.350 -0.017 0.000 0.193 202 E C 2.014 178.635 176.600 0.034 0.000 0.988 202 E CA 1.202 57.616 56.400 0.023 0.000 0.804 202 E CB -0.075 29.621 29.700 -0.008 0.000 0.745 202 E HN 0.632 nan 8.360 nan 0.000 0.458 203 I N -1.662 118.930 120.570 0.036 0.000 3.578 203 I HA 0.048 4.208 4.170 -0.017 0.000 0.295 203 I C 2.091 178.231 176.117 0.038 0.000 1.280 203 I CA 0.418 61.742 61.300 0.040 0.000 1.347 203 I CB -0.091 37.940 38.000 0.051 0.000 1.051 203 I HN -0.013 nan 8.210 nan 0.000 0.460 204 E N 2.523 122.761 120.200 0.063 0.000 2.048 204 E HA -0.303 4.036 4.350 -0.017 0.000 0.202 204 E C 2.315 178.935 176.600 0.034 0.000 1.021 204 E CA 2.105 58.541 56.400 0.060 0.000 0.825 204 E CB -0.129 29.676 29.700 0.175 0.000 0.756 204 E HN 0.632 nan 8.360 nan 0.000 0.454 205 A N 1.017 123.871 122.820 0.057 0.000 1.997 205 A HA -0.226 4.084 4.320 -0.017 0.000 0.221 205 A C 1.649 179.229 177.584 -0.006 0.000 1.172 205 A CA 2.070 54.130 52.037 0.039 0.000 0.645 205 A CB -0.422 18.604 19.000 0.044 0.000 0.813 205 A HN 0.339 nan 8.150 nan 0.000 0.454 206 D N -1.043 119.345 120.400 -0.021 0.000 2.349 206 D HA 0.143 4.773 4.640 -0.017 0.000 0.215 206 D C 0.631 176.868 176.300 -0.105 0.000 1.016 206 D CA 0.281 54.246 54.000 -0.059 0.000 0.870 206 D CB -0.023 40.753 40.800 -0.040 0.000 0.917 206 D HN 0.486 nan 8.370 nan 0.000 0.524 207 M N 0.004 119.552 119.600 -0.087 0.000 2.291 207 M HA 0.182 4.651 4.480 -0.017 0.000 0.324 207 M C 0.060 176.299 176.300 -0.101 0.000 1.148 207 M CA -0.598 54.641 55.300 -0.101 0.000 1.104 207 M CB 0.963 33.497 32.600 -0.110 0.000 1.483 207 M HN -0.143 nan 8.290 nan 0.000 0.467 208 Y N 1.033 121.288 120.300 -0.076 0.000 2.652 208 Y HA -0.061 4.480 4.550 -0.016 0.000 0.344 208 Y C 1.071 176.920 175.900 -0.085 0.000 1.254 208 Y CA 0.253 58.316 58.100 -0.062 0.000 1.480 208 Y CB 0.426 38.858 38.460 -0.048 0.000 1.345 208 Y HN 0.466 nan 8.280 nan 0.000 0.617 209 E N 3.427 123.737 120.200 0.185 0.000 2.390 209 E HA 0.105 4.445 4.350 -0.017 0.000 0.261 209 E C -2.369 174.266 176.600 0.059 0.000 1.076 209 E CA -1.874 54.577 56.400 0.086 0.000 0.905 209 E CB 0.305 30.064 29.700 0.098 0.000 0.984 209 E HN 0.293 nan 8.360 nan 0.000 0.427 210 P HA -0.067 nan 4.420 nan 0.000 0.258 210 P C -0.272 176.959 177.300 -0.116 0.000 1.172 210 P CA 0.803 63.936 63.100 0.055 0.000 0.762 210 P CB 0.322 32.117 31.700 0.158 0.000 0.764 211 R N 1.520 121.911 120.500 -0.183 0.000 3.951 211 R HA -0.214 4.116 4.340 -0.017 0.000 0.352 211 R C 0.687 176.895 176.300 -0.153 0.000 1.178 211 R CA 0.553 56.503 56.100 -0.250 0.000 0.949 211 R CB -1.480 28.557 30.300 -0.439 0.000 1.452 211 R HN 0.570 nan 8.270 nan 0.000 0.540 212 Q N -0.648 119.071 119.800 -0.134 0.000 2.378 212 Q HA 0.282 4.611 4.340 -0.017 0.000 0.216 212 Q C 0.874 176.553 176.000 -0.535 0.000 0.892 212 Q CA 0.938 56.632 55.803 -0.181 0.000 0.931 212 Q CB 0.775 29.515 28.738 0.004 0.000 1.086 212 Q HN 0.430 nan 8.270 nan 0.000 0.528 213 A N 2.415 124.843 122.820 -0.653 0.000 2.351 213 A HA 0.460 4.770 4.320 -0.017 0.000 0.257 213 A C -2.149 175.166 177.584 -0.449 0.000 1.087 213 A CA -1.054 50.382 52.037 -1.003 0.000 0.798 213 A CB -0.285 18.416 19.000 -0.498 0.000 1.033 213 A HN -0.054 nan 8.150 nan 0.000 0.488 214 P HA 0.085 nan 4.420 nan 0.000 0.266 214 P C -0.397 176.852 177.300 -0.086 0.000 1.195 214 P CA 0.072 63.081 63.100 -0.152 0.000 0.768 214 P CB 0.120 31.752 31.700 -0.112 0.000 0.838 215 F N 2.747 122.607 119.950 -0.150 0.000 2.612 215 F HA 0.262 4.779 4.527 -0.016 0.000 0.389 215 F C 1.584 177.295 175.800 -0.149 0.000 1.055 215 F CA 2.168 60.098 58.000 -0.117 0.000 1.232 215 F CB -0.346 38.606 39.000 -0.079 0.000 1.044 215 F HN 0.641 nan 8.300 nan 0.000 0.560 216 G N 4.675 113.057 108.800 -0.698 0.000 2.278 216 G HA2 -0.199 3.750 3.960 -0.017 0.000 0.210 216 G HA3 -0.199 3.750 3.960 -0.017 0.000 0.210 216 G C 0.344 174.883 174.900 -0.602 0.000 1.000 216 G CA -0.320 44.421 45.100 -0.599 0.000 0.635 216 G HN 0.681 nan 8.290 nan 0.000 0.495 217 R N 0.745 120.934 120.500 -0.519 0.000 2.540 217 R HA 0.721 5.051 4.340 -0.017 0.000 0.287 217 R C 0.316 176.518 176.300 -0.164 0.000 0.980 217 R CA 0.065 55.885 56.100 -0.466 0.000 0.966 217 R CB 1.517 31.639 30.300 -0.296 0.000 1.106 217 R HN 0.441 nan 8.270 nan 0.000 0.480 218 A N 2.188 124.997 122.820 -0.019 0.000 2.366 218 A HA 0.220 4.530 4.320 -0.017 0.000 0.272 218 A C -0.470 176.974 177.584 -0.233 0.000 1.135 218 A CA -0.576 51.286 52.037 -0.290 0.000 0.804 218 A CB 0.160 18.662 19.000 -0.830 0.000 1.064 218 A HN 0.779 nan 8.150 nan 0.000 0.499 219 D N 1.584 121.856 120.400 -0.213 0.000 2.588 219 D HA 0.300 4.930 4.640 -0.017 0.000 0.268 219 D C 0.717 176.840 176.300 -0.296 0.000 1.176 219 D CA -0.579 53.347 54.000 -0.124 0.000 1.080 219 D CB 0.378 41.181 40.800 0.004 0.000 1.186 219 D HN 0.326 nan 8.370 nan 0.000 0.619 220 K N -0.686 119.497 120.400 -0.363 0.000 2.152 220 K HA -0.096 4.214 4.320 -0.017 0.000 0.206 220 K C 1.937 177.885 176.600 -1.087 0.000 1.048 220 K CA 1.436 57.244 56.287 -0.797 0.000 0.933 220 K CB -0.367 31.542 32.500 -0.985 0.000 0.721 220 K HN 0.469 nan 8.250 nan 0.000 0.447 221 A N 1.472 123.965 122.820 -0.545 0.000 1.930 221 A HA -0.082 4.228 4.320 -0.017 0.000 0.217 221 A C 2.355 179.950 177.584 0.017 0.000 1.175 221 A CA 1.688 53.674 52.037 -0.084 0.000 0.627 221 A CB -0.539 18.600 19.000 0.231 0.000 0.815 221 A HN 0.327 nan 8.150 nan 0.000 0.443 222 A N 0.390 123.163 122.820 -0.079 0.000 1.898 222 A HA -0.198 4.111 4.320 -0.017 0.000 0.216 222 A C 2.082 179.799 177.584 0.222 0.000 1.181 222 A CA 1.756 53.840 52.037 0.078 0.000 0.620 222 A CB -0.633 18.154 19.000 -0.356 0.000 0.819 222 A HN 0.604 nan 8.150 nan 0.000 0.442 223 N N -0.516 118.147 118.700 -0.061 0.000 2.058 223 N HA -0.190 4.539 4.740 -0.017 0.000 0.191 223 N C 1.668 177.353 175.510 0.293 0.000 1.037 223 N CA 1.864 55.005 53.050 0.152 0.000 0.848 223 N CB -0.389 38.045 38.487 -0.087 0.000 1.021 223 N HN 0.622 nan 8.380 nan 0.000 0.422 224 W N 1.068 122.514 121.300 0.242 0.000 2.363 224 W HA -0.054 4.595 4.660 -0.018 0.000 0.296 224 W C 2.262 178.915 176.519 0.224 0.000 1.212 224 W CA -0.048 57.484 57.345 0.311 0.000 1.260 224 W CB -1.306 28.350 29.460 0.327 0.000 1.131 224 W HN 0.156 nan 8.180 nan 0.000 0.530 225 L N 0.352 121.800 121.223 0.375 0.000 2.046 225 L HA -0.165 4.165 4.340 -0.017 0.000 0.208 225 L C 2.359 179.226 176.870 -0.004 0.000 1.077 225 L CA 1.563 56.492 54.840 0.148 0.000 0.747 225 L CB -1.357 40.717 42.059 0.024 0.000 0.896 225 L HN -0.090 nan 8.230 nan 0.000 0.432 226 L N -0.505 120.765 121.223 0.078 0.000 2.083 226 L HA -0.155 4.175 4.340 -0.017 0.000 0.209 226 L C 2.623 179.425 176.870 -0.113 0.000 1.083 226 L CA 1.620 56.417 54.840 -0.072 0.000 0.752 226 L CB -0.660 41.490 42.059 0.151 0.000 0.899 226 L HN 0.241 nan 8.230 nan 0.000 0.433 227 R N -0.585 119.902 120.500 -0.021 0.000 2.075 227 R HA -0.061 4.269 4.340 -0.017 0.000 0.232 227 R C 2.235 178.498 176.300 -0.061 0.000 1.126 227 R CA 1.226 57.209 56.100 -0.196 0.000 0.963 227 R CB -0.668 29.445 30.300 -0.313 0.000 0.858 227 R HN 0.497 nan 8.270 nan 0.000 0.435 228 A N 1.372 124.293 122.820 0.169 0.000 1.933 228 A HA -0.198 4.112 4.320 -0.017 0.000 0.218 228 A C 2.156 179.845 177.584 0.175 0.000 1.175 228 A CA 1.356 53.571 52.037 0.296 0.000 0.628 228 A CB -0.481 18.687 19.000 0.279 0.000 0.814 228 A HN 0.236 nan 8.150 nan 0.000 0.444 229 R N -0.471 120.032 120.500 0.006 0.000 2.075 229 R HA -0.048 4.282 4.340 -0.017 0.000 0.232 229 R C 1.950 178.277 176.300 0.045 0.000 1.126 229 R CA 1.438 57.495 56.100 -0.072 0.000 0.963 229 R CB -0.370 29.693 30.300 -0.394 0.000 0.858 229 R HN 0.507 nan 8.270 nan 0.000 0.435 230 L N -0.339 120.895 121.223 0.017 0.000 2.017 230 L HA -0.195 4.135 4.340 -0.017 0.000 0.208 230 L C 2.286 179.320 176.870 0.274 0.000 1.073 230 L CA 1.346 56.325 54.840 0.232 0.000 0.745 230 L CB -0.587 41.445 42.059 -0.045 0.000 0.894 230 L HN 0.186 nan 8.230 nan 0.000 0.432 231 Y N -0.685 119.746 120.300 0.219 0.000 2.207 231 Y HA -0.276 4.264 4.550 -0.017 0.000 0.287 231 Y C 2.296 178.202 175.900 0.009 0.000 1.156 231 Y CA 1.214 59.404 58.100 0.149 0.000 1.182 231 Y CB -0.614 37.914 38.460 0.113 0.000 0.979 231 Y HN 0.076 nan 8.280 nan 0.000 0.521 232 L N 0.397 121.757 121.223 0.228 0.000 2.083 232 L HA -0.186 4.144 4.340 -0.017 0.000 0.209 232 L C 1.477 178.370 176.870 0.038 0.000 1.083 232 L CA 1.916 56.877 54.840 0.202 0.000 0.752 232 L CB -0.553 41.669 42.059 0.272 0.000 0.899 232 L HN 0.180 nan 8.230 nan 0.000 0.433 233 N N -0.642 118.027 118.700 -0.051 0.000 2.270 233 N HA 0.127 4.857 4.740 -0.017 0.000 0.198 233 N C 1.615 176.755 175.510 -0.615 0.000 1.117 233 N CA 0.687 53.517 53.050 -0.368 0.000 0.845 233 N CB 0.352 38.526 38.487 -0.522 0.000 0.980 233 N HN 0.434 nan 8.380 nan 0.000 0.486 234 A N 1.053 123.671 122.820 -0.337 0.000 1.917 234 A HA -0.112 4.198 4.320 -0.017 0.000 0.219 234 A C 2.323 179.654 177.584 -0.423 0.000 1.182 234 A CA 2.029 53.793 52.037 -0.456 0.000 0.633 234 A CB -1.104 17.713 19.000 -0.304 0.000 0.819 234 A HN 0.329 nan 8.150 nan 0.000 0.448 235 G N -0.730 107.861 108.800 -0.348 0.000 2.440 235 G HA2 -0.145 3.805 3.960 -0.017 0.000 0.218 235 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.218 235 G C 1.496 176.284 174.900 -0.187 0.000 1.154 235 G CA 1.339 46.303 45.100 -0.228 0.000 0.767 235 G HN 0.363 nan 8.290 nan 0.000 0.552 236 V N -0.128 119.624 119.914 -0.270 0.000 2.379 236 V HA -0.111 3.999 4.120 -0.017 0.000 0.245 236 V C 2.413 178.472 176.094 -0.058 0.000 1.044 236 V CA 1.310 63.494 62.300 -0.193 0.000 1.036 236 V CB -0.620 31.027 31.823 -0.293 0.000 0.664 236 V HN 0.433 nan 8.190 nan 0.000 0.453 237 Y N 0.939 121.198 120.300 -0.069 0.000 2.420 237 Y HA -0.013 4.527 4.550 -0.017 0.000 0.292 237 Y C 2.640 178.471 175.900 -0.115 0.000 1.119 237 Y CA 1.110 59.172 58.100 -0.064 0.000 1.229 237 Y CB -1.124 37.321 38.460 -0.025 0.000 1.026 237 Y HN 0.492 nan 8.280 nan 0.000 0.554 238 T N -5.675 108.825 114.554 -0.090 0.000 2.959 238 T HA 0.478 4.818 4.350 -0.017 0.000 0.254 238 T C 1.772 176.432 174.700 -0.067 0.000 1.003 238 T CA 0.592 62.630 62.100 -0.103 0.000 0.950 238 T CB 0.317 69.042 68.868 -0.239 0.000 1.090 238 T HN 0.355 nan 8.240 nan 0.000 0.503 239 G N 0.928 109.682 108.800 -0.077 0.000 2.213 239 G HA2 -0.167 3.783 3.960 -0.017 0.000 0.236 239 G HA3 -0.167 3.783 3.960 -0.017 0.000 0.236 239 G C -0.123 174.739 174.900 -0.063 0.000 0.991 239 G CA -0.098 44.974 45.100 -0.047 0.000 0.629 239 G HN 0.645 nan 8.290 nan 0.000 0.517 240 Q N 1.660 121.400 119.800 -0.100 0.000 2.331 240 Q HA 0.527 4.857 4.340 -0.017 0.000 0.267 240 Q C 0.568 176.473 176.000 -0.158 0.000 1.006 240 Q CA 0.295 56.040 55.803 -0.095 0.000 0.818 240 Q CB 1.729 30.427 28.738 -0.065 0.000 1.276 240 Q HN 0.606 nan 8.270 nan 0.000 0.450 241 T N -1.352 113.105 114.554 -0.162 0.000 2.788 241 T HA 0.309 4.648 4.350 -0.017 0.000 0.287 241 T C 0.154 174.692 174.700 -0.270 0.000 1.007 241 T CA -0.345 61.564 62.100 -0.319 0.000 1.005 241 T CB 0.890 69.572 68.868 -0.311 0.000 1.012 241 T HN 0.420 nan 8.240 nan 0.000 0.530 242 D N -0.257 119.898 120.400 -0.408 0.000 3.453 242 D HA 0.136 4.766 4.640 -0.017 0.000 0.312 242 D C -0.150 176.045 176.300 -0.174 0.000 1.349 242 D CA -0.462 53.437 54.000 -0.168 0.000 0.739 242 D CB -0.412 40.409 40.800 0.035 0.000 1.312 242 D HN 0.542 nan 8.370 nan 0.000 0.628 243 Y N 0.534 120.860 120.300 0.043 0.000 2.403 243 Y HA -0.026 4.514 4.550 -0.017 0.000 0.291 243 Y C 2.420 178.334 175.900 0.023 0.000 1.143 243 Y CA 1.279 59.408 58.100 0.049 0.000 1.257 243 Y CB -0.433 38.047 38.460 0.034 0.000 0.984 243 Y HN 0.319 nan 8.280 nan 0.000 0.550 244 A N 0.174 123.050 122.820 0.094 0.000 1.877 244 A HA -0.164 4.146 4.320 -0.017 0.000 0.216 244 A C 2.316 179.878 177.584 -0.036 0.000 1.186 244 A CA 1.533 53.586 52.037 0.027 0.000 0.620 244 A CB -0.329 18.667 19.000 -0.006 0.000 0.822 244 A HN 0.133 nan 8.150 nan 0.000 0.443 245 K N -0.171 120.139 120.400 -0.150 0.000 2.148 245 K HA 0.035 4.345 4.320 -0.017 0.000 0.204 245 K C 2.235 178.777 176.600 -0.095 0.000 1.050 245 K CA 1.178 57.257 56.287 -0.346 0.000 0.942 245 K CB -0.699 31.096 32.500 -1.176 0.000 0.724 245 K HN 0.448 nan 8.250 nan 0.000 0.446 246 A N 1.361 124.226 122.820 0.075 0.000 1.902 246 A HA -0.212 4.098 4.320 -0.017 0.000 0.217 246 A C 2.185 179.894 177.584 0.208 0.000 1.181 246 A CA 1.829 54.028 52.037 0.270 0.000 0.623 246 A CB -0.422 18.774 19.000 0.327 0.000 0.818 246 A HN 0.453 nan 8.150 nan 0.000 0.443 247 E N -0.361 119.924 120.200 0.141 0.000 2.051 247 E HA -0.248 4.092 4.350 -0.017 0.000 0.192 247 E C 2.070 178.680 176.600 0.017 0.000 0.991 247 E CA 1.325 57.776 56.400 0.084 0.000 0.799 247 E CB -0.203 29.535 29.700 0.063 0.000 0.748 247 E HN 0.735 nan 8.360 nan 0.000 0.449 248 E N -0.549 119.633 120.200 -0.030 0.000 2.038 248 E HA -0.230 4.110 4.350 -0.017 0.000 0.195 248 E C 1.939 178.386 176.600 -0.254 0.000 1.000 248 E CA 1.457 57.759 56.400 -0.164 0.000 0.803 248 E CB -0.214 29.348 29.700 -0.231 0.000 0.750 248 E HN 0.389 nan 8.360 nan 0.000 0.448 249 Y N 0.024 120.287 120.300 -0.063 0.000 2.293 249 Y HA -0.109 4.430 4.550 -0.017 0.000 0.291 249 Y C 2.270 178.176 175.900 0.010 0.000 1.137 249 Y CA 1.031 59.116 58.100 -0.026 0.000 1.202 249 Y CB -0.250 38.306 38.460 0.160 0.000 0.990 249 Y HN 0.188 nan 8.280 nan 0.000 0.537 250 A N -0.988 121.917 122.820 0.141 0.000 1.930 250 A HA -0.162 4.148 4.320 -0.017 0.000 0.217 250 A C 2.387 179.956 177.584 -0.026 0.000 1.175 250 A CA 1.885 53.972 52.037 0.083 0.000 0.627 250 A CB -0.864 18.185 19.000 0.083 0.000 0.815 250 A HN 0.349 nan 8.150 nan 0.000 0.443 251 S N -0.271 115.382 115.700 -0.077 0.000 2.402 251 S HA -0.117 4.343 4.470 -0.017 0.000 0.229 251 S C 1.886 176.392 174.600 -0.156 0.000 1.021 251 S CA 1.424 59.550 58.200 -0.123 0.000 0.974 251 S CB -0.183 62.941 63.200 -0.127 0.000 0.800 251 S HN 0.619 nan 8.310 nan 0.000 0.484 252 K N 0.707 120.953 120.400 -0.256 0.000 2.097 252 K HA -0.042 4.268 4.320 -0.017 0.000 0.206 252 K C 2.000 178.572 176.600 -0.047 0.000 1.049 252 K CA 1.141 57.174 56.287 -0.423 0.000 0.933 252 K CB -0.315 31.537 32.500 -1.080 0.000 0.717 252 K HN 0.195 nan 8.250 nan 0.000 0.442 253 V N 1.848 121.842 119.914 0.134 0.000 2.270 253 V HA -0.225 3.885 4.120 -0.017 0.000 0.245 253 V C 2.199 178.389 176.094 0.160 0.000 1.043 253 V CA 1.590 64.059 62.300 0.281 0.000 1.014 253 V CB -0.390 31.562 31.823 0.214 0.000 0.645 253 V HN 0.257 nan 8.190 nan 0.000 0.447 254 I N 1.097 121.665 120.570 -0.003 0.000 2.335 254 I HA -0.191 3.969 4.170 -0.017 0.000 0.251 254 I C 2.352 178.485 176.117 0.027 0.000 1.129 254 I CA 1.736 62.983 61.300 -0.088 0.000 1.402 254 I CB -0.721 37.084 38.000 -0.325 0.000 1.069 254 I HN 0.441 nan 8.210 nan 0.000 0.424 255 G N 0.220 109.036 108.800 0.027 0.000 2.813 255 G HA2 -0.060 3.890 3.960 -0.017 0.000 0.209 255 G HA3 -0.060 3.890 3.960 -0.017 0.000 0.209 255 G C 0.906 175.871 174.900 0.109 0.000 1.150 255 G CA 0.486 45.613 45.100 0.045 0.000 0.785 255 G HN 0.482 nan 8.290 nan 0.000 0.535 256 S N -0.226 115.591 115.700 0.195 0.000 2.625 256 S HA 0.544 5.004 4.470 -0.017 0.000 0.262 256 S C 1.871 176.576 174.600 0.175 0.000 1.223 256 S CA 0.296 58.647 58.200 0.251 0.000 0.993 256 S CB 1.150 64.608 63.200 0.429 0.000 1.051 256 S HN 0.407 nan 8.310 nan 0.000 0.562 257 A N -0.848 122.029 122.820 0.095 0.000 2.121 257 A HA 0.146 4.456 4.320 -0.017 0.000 0.218 257 A C 0.405 177.973 177.584 -0.027 0.000 1.154 257 A CA 0.525 52.554 52.037 -0.013 0.000 0.679 257 A CB -1.087 17.845 19.000 -0.114 0.000 0.795 257 A HN 0.708 nan 8.150 nan 0.000 0.458 258 Y N 0.787 121.154 120.300 0.112 0.000 2.597 258 Y HA 0.279 4.818 4.550 -0.018 0.000 0.336 258 Y C 0.723 176.698 175.900 0.126 0.000 1.216 258 Y CA 0.610 58.782 58.100 0.120 0.000 1.463 258 Y CB 0.564 39.111 38.460 0.145 0.000 1.303 258 Y HN 0.078 nan 8.280 nan 0.000 0.576 259 K N 2.530 123.096 120.400 0.278 0.000 2.480 259 K HA 0.476 4.786 4.320 -0.017 0.000 0.258 259 K C -1.197 175.522 176.600 0.199 0.000 0.990 259 K CA -0.982 55.433 56.287 0.213 0.000 0.857 259 K CB 1.938 34.516 32.500 0.129 0.000 1.384 259 K HN 0.531 nan 8.250 nan 0.000 0.446 260 L N 1.037 122.357 121.223 0.162 0.000 2.349 260 L HA 0.227 4.556 4.340 -0.017 0.000 0.275 260 L C 0.704 177.611 176.870 0.062 0.000 1.115 260 L CA -0.740 54.167 54.840 0.111 0.000 0.820 260 L CB 0.994 43.088 42.059 0.058 0.000 1.135 260 L HN 0.563 nan 8.230 nan 0.000 0.445 261 C N 2.714 122.037 119.300 0.039 0.000 2.642 261 C HA 0.036 4.486 4.460 -0.017 0.000 0.420 261 C C 2.019 177.017 174.990 0.015 0.000 1.349 261 C CA 0.091 59.111 59.018 0.005 0.000 1.821 261 C CB 0.214 27.922 27.740 -0.052 0.000 2.637 261 C HN 0.999 nan 8.230 nan 0.000 0.605 262 T N 1.274 115.835 114.554 0.010 0.000 3.055 262 T HA -0.030 4.310 4.350 -0.017 0.000 0.265 262 T C 0.568 175.285 174.700 0.027 0.000 1.111 262 T CA 0.750 62.859 62.100 0.015 0.000 1.118 262 T CB -0.257 68.616 68.868 0.008 0.000 0.909 262 T HN 0.761 nan 8.240 nan 0.000 0.501 263 N N 0.120 118.836 118.700 0.026 0.000 2.573 263 N HA 0.159 4.889 4.740 -0.017 0.000 0.262 263 N C -0.003 175.549 175.510 0.070 0.000 1.029 263 N CA -0.688 52.391 53.050 0.049 0.000 0.882 263 N CB 1.133 39.634 38.487 0.024 0.000 1.204 263 N HN 0.191 nan 8.380 nan 0.000 0.519 264 Y N 3.728 124.023 120.300 -0.007 0.000 2.102 264 Y HA -0.360 4.176 4.550 -0.023 0.000 0.280 264 Y C 2.368 178.293 175.900 0.040 0.000 1.178 264 Y CA 2.929 61.039 58.100 0.016 0.000 1.146 264 Y CB -0.126 38.370 38.460 0.061 0.000 0.968 264 Y HN 0.655 nan 8.280 nan 0.000 0.504 265 S N -0.317 115.513 115.700 0.217 0.000 2.387 265 S HA -0.297 4.163 4.470 -0.017 0.000 0.230 265 S C 1.729 176.317 174.600 -0.020 0.000 1.035 265 S CA 1.636 59.925 58.200 0.148 0.000 1.014 265 S CB -0.794 62.497 63.200 0.151 0.000 0.836 265 S HN 0.712 nan 8.310 nan 0.000 0.466 266 E N 1.250 121.408 120.200 -0.071 0.000 2.219 266 E HA -0.082 4.258 4.350 -0.017 0.000 0.198 266 E C 1.902 178.345 176.600 -0.260 0.000 0.998 266 E CA 1.214 57.547 56.400 -0.112 0.000 0.818 266 E CB -0.512 29.140 29.700 -0.080 0.000 0.741 266 E HN 0.577 nan 8.360 nan 0.000 0.477 267 L N -0.419 120.480 121.223 -0.540 0.000 2.265 267 L HA -0.136 4.194 4.340 -0.017 0.000 0.215 267 L C 0.913 177.126 176.870 -1.095 0.000 1.117 267 L CA 0.796 55.085 54.840 -0.919 0.000 0.782 267 L CB -0.020 41.152 42.059 -1.479 0.000 0.914 267 L HN 0.123 nan 8.230 nan 0.000 0.441 268 F N -1.395 118.382 119.950 -0.289 0.000 2.855 268 F HA 0.365 4.878 4.527 -0.023 0.000 0.317 268 F C 0.387 176.162 175.800 -0.041 0.000 1.169 268 F CA -0.287 57.538 58.000 -0.293 0.000 1.299 268 F CB -0.292 38.252 39.000 -0.760 0.000 0.962 268 F HN -0.121 nan 8.300 nan 0.000 0.506 269 M N -0.561 119.071 119.600 0.054 0.000 2.705 269 M HA 0.540 5.009 4.480 -0.017 0.000 0.311 269 M C 1.486 177.842 176.300 0.094 0.000 1.214 269 M CA -0.635 54.726 55.300 0.102 0.000 0.920 269 M CB 1.694 34.336 32.600 0.071 0.000 1.687 269 M HN 0.099 nan 8.290 nan 0.000 0.481 270 A N 0.537 123.413 122.820 0.094 0.000 2.032 270 A HA -0.171 4.139 4.320 -0.017 0.000 0.221 270 A C 1.098 178.710 177.584 0.046 0.000 1.165 270 A CA 2.146 54.223 52.037 0.067 0.000 0.645 270 A CB -0.774 18.250 19.000 0.041 0.000 0.807 270 A HN 0.901 nan 8.150 nan 0.000 0.453 271 D N -0.376 120.043 120.400 0.031 0.000 2.427 271 D HA -0.032 4.598 4.640 -0.017 0.000 0.224 271 D C 0.417 176.703 176.300 -0.023 0.000 1.157 271 D CA 0.195 54.197 54.000 0.002 0.000 0.828 271 D CB -0.986 39.811 40.800 -0.004 0.000 0.974 271 D HN 0.492 nan 8.370 nan 0.000 0.498 272 N N 1.103 119.801 118.700 -0.003 0.000 2.575 272 N HA -0.153 4.577 4.740 -0.017 0.000 0.192 272 N C 0.120 175.615 175.510 -0.026 0.000 1.200 272 N CA 0.516 53.552 53.050 -0.023 0.000 0.897 272 N CB -0.234 38.245 38.487 -0.013 0.000 0.990 272 N HN 0.265 nan 8.380 nan 0.000 0.449 273 D N -1.409 118.960 120.400 -0.053 0.000 2.513 273 D HA 0.093 4.723 4.640 -0.017 0.000 0.222 273 D C 0.034 176.167 176.300 -0.278 0.000 1.210 273 D CA -0.204 53.691 54.000 -0.175 0.000 0.825 273 D CB -0.264 40.605 40.800 0.115 0.000 1.037 273 D HN 0.382 nan 8.370 nan 0.000 0.506 274 E N -0.183 119.901 120.200 -0.194 0.000 2.948 274 E HA 0.134 4.474 4.350 -0.017 0.000 0.186 274 E C -0.758 175.764 176.600 -0.130 0.000 0.951 274 E CA -0.204 56.101 56.400 -0.157 0.000 1.308 274 E CB 0.514 30.161 29.700 -0.089 0.000 1.037 274 E HN 0.174 nan 8.360 nan 0.000 0.469 275 N N 1.305 119.916 118.700 -0.148 0.000 2.531 275 N HA 0.044 4.774 4.740 -0.017 0.000 0.268 275 N C 0.634 176.071 175.510 -0.122 0.000 1.023 275 N CA 0.055 53.040 53.050 -0.107 0.000 0.896 275 N CB 1.237 39.676 38.487 -0.080 0.000 1.233 275 N HN -0.092 nan 8.380 nan 0.000 0.512 276 E N 3.087 123.225 120.200 -0.104 0.000 2.160 276 E HA -0.238 4.102 4.350 -0.017 0.000 0.195 276 E C 1.307 177.871 176.600 -0.060 0.000 0.991 276 E CA 1.627 57.972 56.400 -0.092 0.000 0.810 276 E CB -0.022 29.636 29.700 -0.072 0.000 0.742 276 E HN 0.671 nan 8.360 nan 0.000 0.466 277 N N -0.282 118.388 118.700 -0.050 0.000 2.104 277 N HA -0.136 4.593 4.740 -0.017 0.000 0.190 277 N C 1.427 176.915 175.510 -0.037 0.000 1.024 277 N CA 1.818 54.848 53.050 -0.034 0.000 0.853 277 N CB -0.413 38.054 38.487 -0.033 0.000 1.008 277 N HN 0.275 nan 8.380 nan 0.000 0.424 278 A N 0.163 122.945 122.820 -0.063 0.000 1.878 278 A HA 0.065 4.375 4.320 -0.017 0.000 0.213 278 A C 2.272 179.845 177.584 -0.018 0.000 1.192 278 A CA 0.978 52.969 52.037 -0.077 0.000 0.619 278 A CB -0.437 18.494 19.000 -0.115 0.000 0.837 278 A HN 0.316 nan 8.150 nan 0.000 0.446 279 M N 0.483 120.056 119.600 -0.047 0.000 2.202 279 M HA -0.253 4.217 4.480 -0.017 0.000 0.262 279 M C 2.333 178.713 176.300 0.133 0.000 1.063 279 M CA 1.864 57.160 55.300 -0.006 0.000 1.097 279 M CB -0.543 31.893 32.600 -0.273 0.000 1.382 279 M HN 0.718 nan 8.290 nan 0.000 0.413 280 Q N 0.448 120.294 119.800 0.076 0.000 2.364 280 Q HA -0.206 4.123 4.340 -0.017 0.000 0.209 280 Q C 1.530 177.713 176.000 0.305 0.000 0.977 280 Q CA 1.646 57.520 55.803 0.118 0.000 0.885 280 Q CB -0.284 28.488 28.738 0.055 0.000 0.941 280 Q HN 0.665 nan 8.270 nan 0.000 0.464 281 E N 0.626 120.987 120.200 0.267 0.000 2.413 281 E HA 0.153 4.493 4.350 -0.017 0.000 0.203 281 E C 0.049 176.790 176.600 0.234 0.000 0.957 281 E CA -0.262 56.299 56.400 0.268 0.000 0.950 281 E CB 0.496 30.274 29.700 0.131 0.000 0.957 281 E HN 0.376 nan 8.360 nan 0.000 0.497 282 I N 2.787 123.519 120.570 0.269 0.000 2.372 282 I HA 0.042 4.201 4.170 -0.017 0.000 0.298 282 I C 1.014 177.274 176.117 0.238 0.000 1.137 282 I CA -0.031 61.417 61.300 0.247 0.000 1.314 282 I CB 0.516 38.703 38.000 0.311 0.000 1.444 282 I HN 0.199 nan 8.210 nan 0.000 0.541 283 I N 5.410 125.967 120.570 -0.021 0.000 2.439 283 I HA -0.119 4.041 4.170 -0.017 0.000 0.251 283 I C 0.533 176.632 176.117 -0.030 0.000 1.139 283 I CA 1.206 62.365 61.300 -0.235 0.000 1.438 283 I CB 0.101 37.888 38.000 -0.355 0.000 1.085 283 I HN 0.429 nan 8.210 nan 0.000 0.427 284 L N 2.588 123.822 121.223 0.019 0.000 2.568 284 L HA 0.499 4.829 4.340 -0.017 0.000 0.262 284 L C -2.928 173.898 176.870 -0.073 0.000 0.980 284 L CA -1.661 53.099 54.840 -0.134 0.000 0.882 284 L CB 1.598 43.408 42.059 -0.415 0.000 1.198 284 L HN -0.254 nan 8.230 nan 0.000 0.425 285 P HA 0.425 nan 4.420 nan 0.000 0.290 285 P C -0.771 176.465 177.300 -0.107 0.000 1.283 285 P CA -0.475 62.547 63.100 -0.130 0.000 0.869 285 P CB 2.117 33.624 31.700 -0.322 0.000 1.100 286 I N 3.136 123.705 120.570 -0.003 0.000 2.330 286 I HA 0.242 4.401 4.170 -0.017 0.000 0.286 286 I C 0.859 176.964 176.117 -0.020 0.000 1.025 286 I CA -0.932 60.369 61.300 0.001 0.000 1.197 286 I CB 0.682 38.705 38.000 0.039 0.000 1.358 286 I HN 0.098 nan 8.210 nan 0.000 0.467 287 R N 5.815 126.287 120.500 -0.046 0.000 2.538 287 R HA 0.186 4.516 4.340 -0.017 0.000 0.282 287 R C -0.321 175.969 176.300 -0.017 0.000 1.009 287 R CA 0.061 56.150 56.100 -0.020 0.000 1.063 287 R CB 0.249 30.525 30.300 -0.039 0.000 0.945 287 R HN 0.532 nan 8.270 nan 0.000 0.414 288 Q N 1.335 121.136 119.800 0.002 0.000 2.389 288 Q HA 0.383 4.713 4.340 -0.017 0.000 0.277 288 Q C -1.094 174.905 176.000 -0.002 0.000 1.082 288 Q CA -0.513 55.281 55.803 -0.016 0.000 0.810 288 Q CB 3.517 32.244 28.738 -0.020 0.000 1.374 288 Q HN 0.569 nan 8.270 nan 0.000 0.422 289 D N -0.263 120.123 120.400 -0.023 0.000 2.977 289 D HA 0.247 4.876 4.640 -0.017 0.000 0.220 289 D C 0.465 176.745 176.300 -0.034 0.000 1.267 289 D CA -0.318 53.673 54.000 -0.015 0.000 0.884 289 D CB 1.979 42.766 40.800 -0.021 0.000 1.667 289 D HN 0.644 nan 8.370 nan 0.000 0.536 290 G N 1.636 110.443 108.800 0.012 0.000 2.475 290 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.220 290 G HA3 -0.166 3.784 3.960 -0.017 0.000 0.220 290 G C 1.232 176.071 174.900 -0.101 0.000 1.125 290 G CA 1.128 46.246 45.100 0.031 0.000 0.755 290 G HN 0.374 nan 8.290 nan 0.000 0.565 291 V N -0.232 119.648 119.914 -0.057 0.000 2.521 291 V HA 0.081 4.191 4.120 -0.017 0.000 0.239 291 V C 2.551 178.563 176.094 -0.136 0.000 1.053 291 V CA 1.765 64.014 62.300 -0.084 0.000 1.073 291 V CB -0.015 31.808 31.823 -0.001 0.000 0.746 291 V HN 0.268 nan 8.190 nan 0.000 0.476 292 K N 0.071 120.411 120.400 -0.100 0.000 2.128 292 K HA 0.071 4.381 4.320 -0.017 0.000 0.202 292 K C 0.395 176.917 176.600 -0.130 0.000 1.050 292 K CA 1.001 57.226 56.287 -0.102 0.000 0.966 292 K CB 0.053 32.514 32.500 -0.064 0.000 0.759 292 K HN 0.350 nan 8.250 nan 0.000 0.454 293 T N 2.517 116.996 114.554 -0.125 0.000 3.053 293 T HA 0.345 4.685 4.350 -0.017 0.000 0.363 293 T C -0.645 173.959 174.700 -0.161 0.000 1.239 293 T CA -0.629 61.394 62.100 -0.128 0.000 1.071 293 T CB 0.795 69.614 68.868 -0.081 0.000 1.089 293 T HN 0.030 nan 8.240 nan 0.000 0.527 294 R N 2.613 122.965 120.500 -0.247 0.000 2.604 294 R HA 0.723 5.053 4.340 -0.017 0.000 0.287 294 R C -0.439 175.711 176.300 -0.250 0.000 0.970 294 R CA -1.027 54.885 56.100 -0.313 0.000 0.946 294 R CB 0.961 30.851 30.300 -0.684 0.000 1.127 294 R HN 0.333 nan 8.270 nan 0.000 0.473 295 N N 1.145 119.749 118.700 -0.161 0.000 2.648 295 N HA 0.061 4.791 4.740 -0.017 0.000 0.272 295 N C -0.550 174.989 175.510 0.049 0.000 1.118 295 N CA -0.369 52.611 53.050 -0.116 0.000 0.973 295 N CB 0.713 39.163 38.487 -0.062 0.000 1.565 295 N HN 0.608 nan 8.380 nan 0.000 0.542 296 Y N 1.223 121.632 120.300 0.182 0.000 2.384 296 Y HA -0.012 4.527 4.550 -0.018 0.000 0.289 296 Y C 2.055 178.147 175.900 0.319 0.000 1.152 296 Y CA 1.009 59.322 58.100 0.354 0.000 1.258 296 Y CB 0.481 39.075 38.460 0.222 0.000 0.979 296 Y HN 0.671 nan 8.280 nan 0.000 0.549 297 G N -0.855 108.064 108.800 0.199 0.000 3.393 297 G HA2 0.339 4.289 3.960 -0.017 0.000 0.255 297 G HA3 0.339 4.289 3.960 -0.017 0.000 0.255 297 G C 0.758 175.653 174.900 -0.008 0.000 1.097 297 G CA 0.350 45.417 45.100 -0.054 0.000 0.780 297 G HN 0.389 nan 8.290 nan 0.000 0.540 298 G N 0.663 109.481 108.800 0.030 0.000 3.022 298 G HA2 0.325 4.275 3.960 -0.017 0.000 0.157 298 G HA3 0.325 4.275 3.960 -0.017 0.000 0.157 298 G C 1.626 176.419 174.900 -0.178 0.000 1.468 298 G CA 0.816 45.859 45.100 -0.096 0.000 1.058 298 G HN 0.401 nan 8.290 nan 0.000 0.581 299 S N -0.864 114.709 115.700 -0.212 0.000 2.474 299 S HA -0.075 4.385 4.470 -0.017 0.000 0.235 299 S C 2.035 176.533 174.600 -0.171 0.000 0.997 299 S CA 1.891 59.938 58.200 -0.254 0.000 0.949 299 S CB -0.487 62.636 63.200 -0.128 0.000 0.766 299 S HN 0.366 nan 8.310 nan 0.000 0.517 300 T N 1.156 115.668 114.554 -0.069 0.000 2.746 300 T HA -0.090 4.250 4.350 -0.017 0.000 0.267 300 T C 1.363 175.901 174.700 -0.270 0.000 1.039 300 T CA 1.548 63.595 62.100 -0.089 0.000 1.142 300 T CB -0.556 68.403 68.868 0.152 0.000 0.866 300 T HN 0.584 nan 8.240 nan 0.000 0.444 301 Y N 1.571 121.738 120.300 -0.221 0.000 2.224 301 Y HA -0.019 4.522 4.550 -0.016 0.000 0.289 301 Y C 1.918 177.631 175.900 -0.311 0.000 1.146 301 Y CA 1.044 59.037 58.100 -0.177 0.000 1.182 301 Y CB -0.415 38.044 38.460 -0.002 0.000 0.983 301 Y HN 0.147 nan 8.280 nan 0.000 0.524 302 L N -1.682 119.329 121.223 -0.352 0.000 2.240 302 L HA -0.123 4.207 4.340 -0.017 0.000 0.211 302 L C 2.028 178.722 176.870 -0.294 0.000 1.106 302 L CA 0.555 55.077 54.840 -0.530 0.000 0.793 302 L CB -0.424 40.968 42.059 -1.113 0.000 0.927 302 L HN 0.088 nan 8.230 nan 0.000 0.446 303 V N -1.631 118.127 119.914 -0.261 0.000 2.391 303 V HA -0.164 3.946 4.120 -0.017 0.000 0.237 303 V C 2.440 178.344 176.094 -0.316 0.000 1.046 303 V CA 1.174 63.376 62.300 -0.163 0.000 1.053 303 V CB -0.066 31.686 31.823 -0.118 0.000 0.704 303 V HN 0.438 nan 8.190 nan 0.000 0.475 304 C N 1.390 120.340 119.300 -0.585 0.000 2.413 304 C HA -0.070 4.380 4.460 -0.017 0.000 0.276 304 C C 2.892 177.334 174.990 -0.914 0.000 1.248 304 C CA 0.957 59.410 59.018 -0.942 0.000 1.742 304 C CB -1.670 25.049 27.740 -1.702 0.000 2.017 304 C HN 0.712 nan 8.230 nan 0.000 0.481 305 G N 0.192 108.490 108.800 -0.837 0.000 2.498 305 G HA2 -0.150 3.800 3.960 -0.017 0.000 0.219 305 G HA3 -0.150 3.800 3.960 -0.017 0.000 0.219 305 G C 1.461 176.255 174.900 -0.176 0.000 1.119 305 G CA 1.687 46.578 45.100 -0.348 0.000 0.766 305 G HN 0.648 nan 8.290 nan 0.000 0.552 306 T N -2.639 111.840 114.554 -0.124 0.000 3.134 306 T HA 0.448 4.788 4.350 -0.017 0.000 0.260 306 T C 0.696 175.501 174.700 0.176 0.000 1.027 306 T CA -0.572 61.610 62.100 0.136 0.000 0.913 306 T CB 0.615 69.597 68.868 0.190 0.000 1.046 306 T HN -0.034 nan 8.240 nan 0.000 0.553 307 R N 0.447 120.898 120.500 -0.082 0.000 2.892 307 R HA 0.853 5.183 4.340 -0.017 0.000 0.265 307 R C -1.352 174.785 176.300 -0.271 0.000 1.025 307 R CA -0.990 55.068 56.100 -0.070 0.000 0.982 307 R CB 1.749 32.007 30.300 -0.070 0.000 1.185 307 R HN 0.146 nan 8.270 nan 0.000 0.484 308 V N -0.031 119.806 119.914 -0.129 0.000 3.012 308 V HA 0.657 4.767 4.120 -0.017 0.000 0.307 308 V C -0.736 175.354 176.094 -0.006 0.000 1.166 308 V CA -0.836 61.386 62.300 -0.130 0.000 0.974 308 V CB 2.130 33.879 31.823 -0.124 0.000 1.040 308 V HN 0.966 nan 8.190 nan 0.000 0.428 309 A N 3.561 126.381 122.820 -0.001 0.000 2.565 309 A HA 0.519 4.829 4.320 -0.017 0.000 0.237 309 A C 1.527 179.133 177.584 0.036 0.000 1.053 309 A CA 1.095 53.142 52.037 0.016 0.000 0.755 309 A CB -0.382 18.628 19.000 0.016 0.000 0.980 309 A HN 2.668 nan 8.150 nan 0.000 0.506 310 G N 1.039 109.858 108.800 0.032 0.000 2.313 310 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.215 310 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.215 310 G C 0.369 175.300 174.900 0.052 0.000 1.023 310 G CA 0.154 45.280 45.100 0.042 0.000 0.626 310 G HN 0.771 nan 8.290 nan 0.000 0.503 311 M N 3.688 123.317 119.600 0.047 0.000 2.219 311 M HA 0.308 4.778 4.480 -0.017 0.000 0.353 311 M C -1.752 174.494 176.300 -0.090 0.000 1.304 311 M CA -1.168 54.112 55.300 -0.034 0.000 1.115 311 M CB 0.544 33.122 32.600 -0.036 0.000 1.664 311 M HN 0.124 nan 8.290 nan 0.000 0.459 312 P HA 0.083 nan 4.420 nan 0.000 0.271 312 P C -0.896 176.345 177.300 -0.097 0.000 1.218 312 P CA -0.007 63.029 63.100 -0.107 0.000 0.780 312 P CB 0.507 32.144 31.700 -0.106 0.000 0.901 313 R N 1.365 121.855 120.500 -0.017 0.000 3.205 313 R HA -0.181 4.149 4.340 -0.017 0.000 0.249 313 R C 1.272 177.719 176.300 0.244 0.000 0.937 313 R CA 0.213 56.356 56.100 0.072 0.000 0.641 313 R CB -1.985 28.197 30.300 -0.198 0.000 1.114 313 R HN 0.550 nan 8.270 nan 0.000 0.451 314 M N -0.712 118.987 119.600 0.166 0.000 2.296 314 M HA -0.045 4.425 4.480 -0.017 0.000 0.265 314 M C 1.896 178.236 176.300 0.066 0.000 1.064 314 M CA 1.795 57.148 55.300 0.088 0.000 1.109 314 M CB 0.179 32.788 32.600 0.015 0.000 1.396 314 M HN 0.735 nan 8.290 nan 0.000 0.430 315 G N 0.866 109.676 108.800 0.016 0.000 2.175 315 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.265 315 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.265 315 G C 0.317 175.051 174.900 -0.277 0.000 0.979 315 G CA 0.720 45.525 45.100 -0.492 0.000 0.663 315 G HN 0.513 nan 8.290 nan 0.000 0.533 316 T N -2.327 112.140 114.554 -0.145 0.000 2.840 316 T HA 0.566 4.905 4.350 -0.017 0.000 0.317 316 T C 1.311 175.963 174.700 -0.080 0.000 1.401 316 T CA 1.065 63.090 62.100 -0.124 0.000 1.028 316 T CB 0.883 69.654 68.868 -0.161 0.000 1.317 316 T HN 0.847 nan 8.240 nan 0.000 0.495 317 T N 0.210 114.726 114.554 -0.065 0.000 3.081 317 T HA 0.245 4.585 4.350 -0.017 0.000 0.255 317 T C 0.606 175.294 174.700 -0.020 0.000 1.113 317 T CA 0.143 62.223 62.100 -0.034 0.000 1.082 317 T CB -0.089 68.766 68.868 -0.022 0.000 0.939 317 T HN 0.407 nan 8.240 nan 0.000 0.506 318 N N 1.288 119.966 118.700 -0.038 0.000 2.524 318 N HA 0.423 5.153 4.740 -0.017 0.000 0.261 318 N C -0.904 174.574 175.510 -0.054 0.000 0.998 318 N CA -0.293 52.770 53.050 0.022 0.000 0.915 318 N CB 1.699 40.270 38.487 0.140 0.000 1.187 318 N HN 0.413 nan 8.380 nan 0.000 0.507 319 G N 2.114 110.906 108.800 -0.014 0.000 2.329 319 G HA2 0.242 4.191 3.960 -0.017 0.000 0.309 319 G HA3 0.242 4.191 3.960 -0.017 0.000 0.309 319 G C 0.420 175.353 174.900 0.056 0.000 1.110 319 G CA -0.392 44.654 45.100 -0.091 0.000 0.923 319 G HN 0.607 nan 8.290 nan 0.000 0.430 320 W N 1.844 123.035 121.300 -0.182 0.000 2.770 320 W HA 0.078 4.730 4.660 -0.012 0.000 0.256 320 W C 1.634 178.023 176.519 -0.218 0.000 1.291 320 W CA 0.062 57.303 57.345 -0.174 0.000 1.396 320 W CB -0.875 28.505 29.460 -0.134 0.000 1.114 320 W HN 0.914 nan 8.180 nan 0.000 0.637 321 S N -1.397 114.108 115.700 -0.325 0.000 3.524 321 S HA -0.272 4.188 4.470 -0.017 0.000 0.377 321 S C 0.571 174.989 174.600 -0.303 0.000 0.949 321 S CA 0.840 58.419 58.200 -1.035 0.000 1.264 321 S CB -2.195 60.544 63.200 -0.769 0.000 0.918 321 S HN 0.251 nan 8.310 nan 0.000 0.517 322 C N 0.340 119.537 119.300 -0.171 0.000 2.406 322 C HA 0.480 4.930 4.460 -0.017 0.000 0.343 322 C C 1.125 176.007 174.990 -0.181 0.000 1.397 322 C CA 0.028 58.823 59.018 -0.372 0.000 2.069 322 C CB -0.372 26.858 27.740 -0.850 0.000 2.374 322 C HN 0.861 nan 8.230 nan 0.000 0.545 323 I N 2.067 122.707 120.570 0.116 0.000 2.354 323 I HA 0.492 4.652 4.170 -0.017 0.000 0.292 323 I C -0.584 175.789 176.117 0.427 0.000 0.989 323 I CA -0.222 61.218 61.300 0.235 0.000 1.188 323 I CB 0.797 38.926 38.000 0.215 0.000 1.342 323 I HN 0.284 nan 8.210 nan 0.000 0.457 324 F N 4.395 124.458 119.950 0.187 0.000 2.643 324 F HA 0.906 5.422 4.527 -0.018 0.000 0.314 324 F C -0.471 175.389 175.800 0.099 0.000 1.096 324 F CA -1.318 56.711 58.000 0.047 0.000 0.953 324 F CB 0.901 39.720 39.000 -0.302 0.000 1.345 324 F HN 0.392 nan 8.300 nan 0.000 0.468 325 A N 2.211 125.231 122.820 0.334 0.000 2.388 325 A HA 0.604 4.914 4.320 -0.017 0.000 0.257 325 A C 0.140 177.887 177.584 0.271 0.000 1.095 325 A CA -0.725 51.457 52.037 0.241 0.000 0.791 325 A CB 0.305 19.441 19.000 0.227 0.000 1.029 325 A HN 0.829 nan 8.150 nan 0.000 0.489 326 R N 1.060 121.668 120.500 0.179 0.000 2.577 326 R HA 0.391 4.721 4.340 -0.017 0.000 0.269 326 R C 1.429 177.858 176.300 0.216 0.000 1.084 326 R CA 0.147 56.387 56.100 0.233 0.000 1.163 326 R CB 0.686 31.114 30.300 0.214 0.000 1.100 326 R HN 0.819 nan 8.270 nan 0.000 0.547 327 A N 1.398 124.353 122.820 0.225 0.000 1.908 327 A HA -0.200 4.109 4.320 -0.017 0.000 0.218 327 A C 2.140 179.819 177.584 0.159 0.000 1.181 327 A CA 2.052 54.188 52.037 0.166 0.000 0.627 327 A CB -0.749 18.335 19.000 0.142 0.000 0.818 327 A HN 0.829 nan 8.150 nan 0.000 0.445 328 A N -1.269 121.662 122.820 0.185 0.000 2.024 328 A HA -0.122 4.187 4.320 -0.017 0.000 0.220 328 A C 2.105 179.772 177.584 0.138 0.000 1.164 328 A CA 2.216 54.372 52.037 0.198 0.000 0.643 328 A CB -0.442 18.726 19.000 0.280 0.000 0.806 328 A HN 0.581 nan 8.150 nan 0.000 0.451 329 M N -0.394 119.273 119.600 0.111 0.000 2.156 329 M HA -0.014 4.456 4.480 -0.017 0.000 0.264 329 M C 1.821 178.180 176.300 0.099 0.000 1.067 329 M CA 1.644 56.983 55.300 0.065 0.000 1.131 329 M CB -0.499 32.150 32.600 0.082 0.000 1.368 329 M HN 0.084 nan 8.290 nan 0.000 0.416 330 V N 0.144 120.155 119.914 0.162 0.000 2.490 330 V HA -0.258 3.852 4.120 -0.017 0.000 0.250 330 V C 2.347 178.618 176.094 0.295 0.000 1.061 330 V CA 1.971 64.420 62.300 0.250 0.000 1.064 330 V CB -1.037 30.882 31.823 0.159 0.000 0.670 330 V HN 0.613 nan 8.190 nan 0.000 0.461 331 Q N -0.276 119.633 119.800 0.181 0.000 2.291 331 Q HA -0.175 4.155 4.340 -0.017 0.000 0.205 331 Q C 2.110 178.144 176.000 0.057 0.000 0.970 331 Q CA 0.839 56.734 55.803 0.153 0.000 0.876 331 Q CB 0.082 28.891 28.738 0.119 0.000 0.935 331 Q HN 0.465 nan 8.270 nan 0.000 0.455 332 K N -0.480 119.889 120.400 -0.051 0.000 2.209 332 K HA -0.122 4.188 4.320 -0.017 0.000 0.204 332 K C 1.254 177.571 176.600 -0.471 0.000 1.048 332 K CA 1.092 57.197 56.287 -0.303 0.000 0.940 332 K CB -0.010 32.203 32.500 -0.478 0.000 0.729 332 K HN 0.298 nan 8.250 nan 0.000 0.451 333 F N -1.324 118.587 119.950 -0.064 0.000 2.678 333 F HA 0.171 4.693 4.527 -0.009 0.000 0.291 333 F C 0.282 175.804 175.800 -0.463 0.000 1.123 333 F CA -0.201 57.648 58.000 -0.252 0.000 1.395 333 F CB 0.450 39.303 39.000 -0.245 0.000 1.121 333 F HN -0.220 nan 8.300 nan 0.000 0.592 334 F N 0.107 120.123 119.950 0.109 0.000 2.676 334 F HA 0.216 4.731 4.527 -0.021 0.000 0.371 334 F C 1.290 177.106 175.800 0.026 0.000 1.141 334 F CA -1.194 56.843 58.000 0.061 0.000 1.133 334 F CB 0.731 39.768 39.000 0.062 0.000 1.376 334 F HN -0.170 nan 8.300 nan 0.000 0.491 335 S N 0.761 116.529 115.700 0.113 0.000 2.392 335 S HA -0.263 4.196 4.470 -0.017 0.000 0.232 335 S C 0.815 175.470 174.600 0.091 0.000 1.041 335 S CA 1.476 59.716 58.200 0.067 0.000 1.026 335 S CB -0.365 62.847 63.200 0.020 0.000 0.845 335 S HN 0.540 nan 8.310 nan 0.000 0.465 336 N N 0.885 119.656 118.700 0.119 0.000 2.546 336 N HA 0.339 5.069 4.740 -0.017 0.000 0.238 336 N C 0.429 176.006 175.510 0.113 0.000 0.984 336 N CA -0.439 52.667 53.050 0.095 0.000 0.935 336 N CB 0.437 38.969 38.487 0.075 0.000 1.122 336 N HN 0.263 nan 8.380 nan 0.000 0.510 337 L N 1.795 123.064 121.223 0.077 0.000 2.447 337 L HA -0.109 4.220 4.340 -0.017 0.000 0.225 337 L C 1.441 178.293 176.870 -0.030 0.000 1.148 337 L CA 0.992 55.849 54.840 0.027 0.000 0.808 337 L CB -0.149 41.922 42.059 0.020 0.000 0.928 337 L HN 0.648 nan 8.230 nan 0.000 0.448 338 E N -0.261 119.938 120.200 -0.001 0.000 2.427 338 E HA -0.144 4.196 4.350 -0.017 0.000 0.196 338 E C 1.023 177.610 176.600 -0.023 0.000 1.028 338 E CA 0.382 56.771 56.400 -0.018 0.000 0.864 338 E CB 0.127 29.828 29.700 0.000 0.000 0.813 338 E HN 0.491 nan 8.360 nan 0.000 0.514 339 D N 0.282 120.690 120.400 0.013 0.000 2.348 339 D HA -0.018 4.612 4.640 -0.017 0.000 0.211 339 D C 0.253 176.479 176.300 -0.125 0.000 0.998 339 D CA 0.237 54.274 54.000 0.062 0.000 0.873 339 D CB 0.463 41.417 40.800 0.257 0.000 0.925 339 D HN -0.058 nan 8.370 nan 0.000 0.524 340 V N 3.310 122.966 119.914 -0.430 0.000 2.485 340 V HA 0.034 4.144 4.120 -0.017 0.000 0.287 340 V C -2.023 173.830 176.094 -0.402 0.000 1.022 340 V CA -1.006 60.786 62.300 -0.846 0.000 1.067 340 V CB 0.421 31.828 31.823 -0.694 0.000 0.967 340 V HN -0.078 nan 8.190 nan 0.000 0.479 341 P HA 0.187 nan 4.420 nan 0.000 0.262 341 P C -0.366 176.843 177.300 -0.151 0.000 1.199 341 P CA 0.468 63.479 63.100 -0.148 0.000 0.763 341 P CB 0.264 31.918 31.700 -0.077 0.000 0.790 342 M N 2.753 122.287 119.600 -0.110 0.000 2.484 342 M HA 0.295 4.765 4.480 -0.017 0.000 0.289 342 M C -0.687 175.568 176.300 -0.074 0.000 1.206 342 M CA -1.099 54.136 55.300 -0.108 0.000 0.892 342 M CB 2.026 34.557 32.600 -0.114 0.000 1.712 342 M HN 0.113 nan 8.290 nan 0.000 0.462 343 L N 4.396 125.568 121.223 -0.086 0.000 2.367 343 L HA 0.424 4.754 4.340 -0.017 0.000 0.275 343 L C -2.187 174.627 176.870 -0.092 0.000 1.129 343 L CA -0.648 54.133 54.840 -0.099 0.000 0.839 343 L CB 0.299 42.292 42.059 -0.109 0.000 1.133 343 L HN 0.393 nan 8.230 nan 0.000 0.453 344 P HA 0.134 nan 4.420 nan 0.000 0.269 344 P C -0.041 177.222 177.300 -0.062 0.000 1.209 344 P CA 0.066 63.131 63.100 -0.059 0.000 0.776 344 P CB 0.830 32.507 31.700 -0.038 0.000 0.876 345 A N 2.777 125.568 122.820 -0.047 0.000 1.972 345 A HA -0.179 4.131 4.320 -0.017 0.000 0.219 345 A C 1.541 179.106 177.584 -0.033 0.000 1.169 345 A CA 1.859 53.871 52.037 -0.041 0.000 0.635 345 A CB -1.004 17.976 19.000 -0.034 0.000 0.810 345 A HN 0.676 nan 8.150 nan 0.000 0.446 346 D N -0.633 119.751 120.400 -0.027 0.000 2.349 346 D HA 0.061 4.691 4.640 -0.017 0.000 0.224 346 D C -0.001 176.291 176.300 -0.013 0.000 1.029 346 D CA 0.140 54.130 54.000 -0.016 0.000 0.879 346 D CB -0.406 40.389 40.800 -0.010 0.000 0.906 346 D HN 0.126 nan 8.370 nan 0.000 0.528 347 V N 2.332 122.228 119.914 -0.031 0.000 2.333 347 V HA 0.141 4.251 4.120 -0.017 0.000 0.274 347 V C 0.421 176.512 176.094 -0.005 0.000 1.028 347 V CA -0.918 61.364 62.300 -0.029 0.000 0.851 347 V CB 0.910 32.654 31.823 -0.132 0.000 1.000 347 V HN 0.190 nan 8.190 nan 0.000 0.456 348 E N 5.749 125.967 120.200 0.030 0.000 2.343 348 E HA 0.499 4.838 4.350 -0.017 0.000 0.269 348 E C -0.774 175.862 176.600 0.059 0.000 1.047 348 E CA -0.693 55.723 56.400 0.027 0.000 0.874 348 E CB 1.613 31.327 29.700 0.022 0.000 1.033 348 E HN 0.550 nan 8.360 nan 0.000 0.409 349 I N 3.296 123.857 120.570 -0.014 0.000 2.337 349 I HA 0.174 4.334 4.170 -0.017 0.000 0.291 349 I C -1.928 174.135 176.117 -0.091 0.000 1.046 349 I CA -2.115 59.116 61.300 -0.115 0.000 1.324 349 I CB 0.575 38.461 38.000 -0.190 0.000 1.409 349 I HN 0.371 nan 8.210 nan 0.000 0.494 350 P HA 0.035 nan 4.420 nan 0.000 0.266 350 P C 0.596 177.861 177.300 -0.058 0.000 1.193 350 P CA 0.066 63.148 63.100 -0.030 0.000 0.770 350 P CB 0.520 32.228 31.700 0.014 0.000 0.836 351 T N 0.320 114.858 114.554 -0.026 0.000 3.043 351 T HA 0.000 4.340 4.350 -0.017 0.000 0.263 351 T C 0.635 175.322 174.700 -0.021 0.000 1.094 351 T CA 0.819 62.904 62.100 -0.025 0.000 1.127 351 T CB -0.196 68.666 68.868 -0.011 0.000 0.905 351 T HN 0.523 nan 8.240 nan 0.000 0.490 352 K N -0.743 119.650 120.400 -0.012 0.000 2.480 352 K HA 0.623 4.933 4.320 -0.017 0.000 0.258 352 K C 0.365 176.967 176.600 0.005 0.000 0.990 352 K CA -0.818 55.467 56.287 -0.003 0.000 0.857 352 K CB 1.673 34.177 32.500 0.006 0.000 1.384 352 K HN -0.049 nan 8.250 nan 0.000 0.446 353 G N 0.334 109.141 108.800 0.012 0.000 2.141 353 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.242 353 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.242 353 G C -0.042 174.873 174.900 0.025 0.000 0.982 353 G CA 0.286 45.403 45.100 0.028 0.000 0.662 353 G HN 0.429 nan 8.290 nan 0.000 0.527 354 L N 0.366 121.587 121.223 -0.004 0.000 3.193 354 L HA 0.331 4.661 4.340 -0.017 0.000 0.305 354 L C 0.509 177.374 176.870 -0.008 0.000 1.299 354 L CA -0.444 54.385 54.840 -0.018 0.000 0.904 354 L CB 0.509 42.510 42.059 -0.097 0.000 1.331 354 L HN 0.022 nan 8.230 nan 0.000 0.588 355 D N -0.002 120.402 120.400 0.006 0.000 2.346 355 D HA 0.024 4.654 4.640 -0.017 0.000 0.206 355 D C 1.095 177.404 176.300 0.014 0.000 1.001 355 D CA 0.691 54.696 54.000 0.008 0.000 0.871 355 D CB 0.895 41.701 40.800 0.009 0.000 0.943 355 D HN 0.393 nan 8.370 nan 0.000 0.518 356 T N -2.006 112.560 114.554 0.020 0.000 2.940 356 T HA 0.255 4.595 4.350 -0.017 0.000 0.288 356 T C 0.613 175.329 174.700 0.028 0.000 1.045 356 T CA -0.714 61.399 62.100 0.023 0.000 1.018 356 T CB 2.453 71.334 68.868 0.023 0.000 1.151 356 T HN -0.415 nan 8.240 nan 0.000 0.529 357 D N 0.089 120.503 120.400 0.023 0.000 2.144 357 D HA -0.070 4.560 4.640 -0.017 0.000 0.199 357 D C 1.808 178.126 176.300 0.030 0.000 0.984 357 D CA 1.358 55.370 54.000 0.020 0.000 0.834 357 D CB -0.092 40.711 40.800 0.006 0.000 0.955 357 D HN 0.857 nan 8.370 nan 0.000 0.465 358 E N 0.293 120.510 120.200 0.029 0.000 2.051 358 E HA -0.222 4.117 4.350 -0.017 0.000 0.192 358 E C 1.936 178.569 176.600 0.056 0.000 0.991 358 E CA 1.072 57.493 56.400 0.034 0.000 0.799 358 E CB 0.109 29.825 29.700 0.026 0.000 0.748 358 E HN 0.326 nan 8.360 nan 0.000 0.449 359 Q N -0.038 119.798 119.800 0.059 0.000 2.046 359 Q HA -0.155 4.175 4.340 -0.017 0.000 0.200 359 Q C 2.317 178.391 176.000 0.124 0.000 0.975 359 Q CA 1.148 57.001 55.803 0.084 0.000 0.836 359 Q CB -0.034 28.743 28.738 0.064 0.000 0.896 359 Q HN 0.369 nan 8.270 nan 0.000 0.428 360 I N 1.597 122.226 120.570 0.098 0.000 2.163 360 I HA -0.266 3.893 4.170 -0.017 0.000 0.243 360 I C 1.710 177.942 176.117 0.192 0.000 1.085 360 I CA 1.506 62.883 61.300 0.127 0.000 1.347 360 I CB -1.073 36.983 38.000 0.094 0.000 1.044 360 I HN 0.230 nan 8.210 nan 0.000 0.408 361 D N 0.977 121.459 120.400 0.136 0.000 2.097 361 D HA -0.124 4.505 4.640 -0.017 0.000 0.195 361 D C 2.269 178.650 176.300 0.135 0.000 0.989 361 D CA 1.619 55.697 54.000 0.130 0.000 0.827 361 D CB -0.092 40.751 40.800 0.070 0.000 0.966 361 D HN 0.306 nan 8.370 nan 0.000 0.456 362 A N 0.470 123.362 122.820 0.120 0.000 1.883 362 A HA -0.201 4.109 4.320 -0.017 0.000 0.217 362 A C 2.156 179.810 177.584 0.117 0.000 1.186 362 A CA 1.187 53.279 52.037 0.092 0.000 0.624 362 A CB -1.056 17.992 19.000 0.079 0.000 0.822 362 A HN 0.249 nan 8.150 nan 0.000 0.444 363 F N 1.198 121.184 119.950 0.059 0.000 2.102 363 F HA -0.182 4.333 4.527 -0.021 0.000 0.298 363 F C 1.833 177.717 175.800 0.141 0.000 1.105 363 F CA 2.139 60.199 58.000 0.100 0.000 1.239 363 F CB -0.201 38.869 39.000 0.118 0.000 0.991 363 F HN 0.241 nan 8.300 nan 0.000 0.474 364 D N 0.387 121.033 120.400 0.410 0.000 2.144 364 D HA -0.160 4.469 4.640 -0.017 0.000 0.199 364 D C 2.374 178.751 176.300 0.129 0.000 0.984 364 D CA 1.408 55.585 54.000 0.296 0.000 0.834 364 D CB -0.678 40.291 40.800 0.282 0.000 0.955 364 D HN 0.389 nan 8.370 nan 0.000 0.465 365 A N 0.953 123.818 122.820 0.074 0.000 1.902 365 A HA -0.224 4.086 4.320 -0.017 0.000 0.217 365 A C 2.121 179.655 177.584 -0.084 0.000 1.181 365 A CA 1.799 53.840 52.037 0.006 0.000 0.623 365 A CB -0.645 18.358 19.000 0.004 0.000 0.818 365 A HN 0.276 nan 8.150 nan 0.000 0.443 366 E N -0.959 119.126 120.200 -0.192 0.000 2.118 366 E HA -0.233 4.107 4.350 -0.017 0.000 0.195 366 E C 0.991 177.273 176.600 -0.530 0.000 0.992 366 E CA 1.247 57.404 56.400 -0.404 0.000 0.804 366 E CB -0.135 29.195 29.700 -0.617 0.000 0.741 366 E HN 0.776 nan 8.360 nan 0.000 0.458 367 H N -1.377 117.593 119.070 -0.166 0.000 2.520 367 H HA 0.196 4.741 4.556 -0.017 0.000 0.284 367 H C 0.856 176.148 175.328 -0.061 0.000 1.037 367 H CA 0.561 56.534 56.048 -0.125 0.000 1.168 367 H CB 0.890 30.568 29.762 -0.141 0.000 1.497 367 H HN 0.327 nan 8.280 nan 0.000 0.547 368 G N 2.527 111.334 108.800 0.013 0.000 2.305 368 G HA2 -0.265 3.685 3.960 -0.017 0.000 0.287 368 G HA3 -0.265 3.685 3.960 -0.017 0.000 0.287 368 G C 0.784 175.706 174.900 0.037 0.000 1.036 368 G CA 0.755 45.867 45.100 0.021 0.000 0.887 368 G HN 0.653 nan 8.290 nan 0.000 0.505 369 I N -3.094 117.512 120.570 0.060 0.000 3.707 369 I HA 0.468 4.627 4.170 -0.017 0.000 0.330 369 I C 0.771 176.934 176.117 0.077 0.000 1.572 369 I CA -0.986 60.332 61.300 0.030 0.000 1.104 369 I CB 0.095 38.083 38.000 -0.020 0.000 1.240 369 I HN 0.005 nan 8.210 nan 0.000 0.475 370 R N 0.549 121.124 120.500 0.126 0.000 2.615 370 R HA 0.311 4.641 4.340 -0.017 0.000 0.270 370 R C 1.127 177.538 176.300 0.184 0.000 1.081 370 R CA -0.129 56.090 56.100 0.198 0.000 1.154 370 R CB 0.819 31.197 30.300 0.130 0.000 1.063 370 R HN 0.095 nan 8.270 nan 0.000 0.519 371 T N 1.410 116.107 114.554 0.238 0.000 2.803 371 T HA -0.194 4.146 4.350 -0.017 0.000 0.269 371 T C 1.548 176.306 174.700 0.097 0.000 1.052 371 T CA 1.927 64.134 62.100 0.179 0.000 1.136 371 T CB -0.137 68.826 68.868 0.158 0.000 0.864 371 T HN 0.722 nan 8.240 nan 0.000 0.467 372 E N 1.111 121.356 120.200 0.076 0.000 2.204 372 E HA -0.167 4.173 4.350 -0.017 0.000 0.194 372 E C 1.353 177.982 176.600 0.048 0.000 0.989 372 E CA 1.284 57.712 56.400 0.047 0.000 0.824 372 E CB -0.160 29.560 29.700 0.033 0.000 0.756 372 E HN 0.371 nan 8.360 nan 0.000 0.477 373 D N 0.569 121.005 120.400 0.061 0.000 2.194 373 D HA -0.103 4.527 4.640 -0.017 0.000 0.204 373 D C 1.902 178.247 176.300 0.076 0.000 0.964 373 D CA 1.023 55.057 54.000 0.057 0.000 0.846 373 D CB -0.141 40.690 40.800 0.051 0.000 0.962 373 D HN 0.251 nan 8.370 nan 0.000 0.490 374 M N 0.786 120.438 119.600 0.086 0.000 2.086 374 M HA -0.080 4.389 4.480 -0.017 0.000 0.261 374 M C 1.914 178.301 176.300 0.146 0.000 1.067 374 M CA 1.316 56.691 55.300 0.124 0.000 1.116 374 M CB -0.390 32.267 32.600 0.095 0.000 1.348 374 M HN -0.103 nan 8.290 nan 0.000 0.407 375 I N -0.333 120.269 120.570 0.054 0.000 2.179 375 I HA -0.327 3.833 4.170 -0.017 0.000 0.242 375 I C 2.478 178.593 176.117 -0.003 0.000 1.088 375 I CA 1.592 62.884 61.300 -0.013 0.000 1.357 375 I CB -0.652 37.335 38.000 -0.021 0.000 1.051 375 I HN 0.394 nan 8.210 nan 0.000 0.409 376 K N 1.360 121.775 120.400 0.026 0.000 2.032 376 K HA -0.213 4.097 4.320 -0.017 0.000 0.209 376 K C 2.185 178.807 176.600 0.037 0.000 1.048 376 K CA 1.668 57.968 56.287 0.022 0.000 0.927 376 K CB -0.129 32.388 32.500 0.028 0.000 0.712 376 K HN 0.299 nan 8.250 nan 0.000 0.441 377 A N 0.812 123.692 122.820 0.100 0.000 1.930 377 A HA -0.035 4.275 4.320 -0.017 0.000 0.217 377 A C 2.253 179.896 177.584 0.099 0.000 1.175 377 A CA 1.684 53.826 52.037 0.174 0.000 0.627 377 A CB -0.632 18.549 19.000 0.302 0.000 0.815 377 A HN 0.484 nan 8.150 nan 0.000 0.443 378 A N -1.475 121.318 122.820 -0.046 0.000 2.066 378 A HA 0.358 4.668 4.320 -0.017 0.000 0.218 378 A C 1.933 179.346 177.584 -0.284 0.000 1.157 378 A CA 1.350 53.057 52.037 -0.550 0.000 0.670 378 A CB -1.087 17.576 19.000 -0.561 0.000 0.804 378 A HN 1.915 nan 8.150 nan 0.000 0.453 379 G N -0.831 107.888 108.800 -0.135 0.000 2.273 379 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.280 379 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.280 379 G C -0.271 174.576 174.900 -0.089 0.000 1.047 379 G CA 0.568 45.613 45.100 -0.092 0.000 0.869 379 G HN 0.688 nan 8.290 nan 0.000 0.502 380 D N -1.032 119.308 120.400 -0.101 0.000 2.891 380 D HA 0.304 4.934 4.640 -0.017 0.000 0.224 380 D C 0.470 176.691 176.300 -0.131 0.000 1.321 380 D CA -0.620 53.332 54.000 -0.081 0.000 0.929 380 D CB 1.047 41.865 40.800 0.030 0.000 1.551 380 D HN -0.128 nan 8.370 nan 0.000 0.574 381 D N 1.836 122.170 120.400 -0.109 0.000 2.263 381 D HA -0.069 4.561 4.640 -0.017 0.000 0.208 381 D C 1.554 177.761 176.300 -0.155 0.000 0.971 381 D CA 0.792 54.737 54.000 -0.092 0.000 0.867 381 D CB 0.276 41.058 40.800 -0.030 0.000 0.929 381 D HN 0.393 nan 8.370 nan 0.000 0.492 382 R N 0.298 120.620 120.500 -0.297 0.000 2.299 382 R HA 0.200 4.530 4.340 -0.017 0.000 0.197 382 R C 1.080 177.123 176.300 -0.429 0.000 0.971 382 R CA 0.287 56.164 56.100 -0.371 0.000 1.030 382 R CB 0.246 30.305 30.300 -0.401 0.000 0.932 382 R HN -0.057 nan 8.270 nan 0.000 0.477 383 A N 1.728 124.058 122.820 -0.817 0.000 3.029 383 A HA 0.097 4.407 4.320 -0.017 0.000 0.251 383 A C 0.345 177.700 177.584 -0.382 0.000 1.749 383 A CA -0.032 51.299 52.037 -1.177 0.000 1.386 383 A CB -0.763 17.682 19.000 -0.925 0.000 1.043 383 A HN 0.230 nan 8.150 nan 0.000 0.638 384 L N 1.297 122.446 121.223 -0.123 0.000 2.416 384 L HA 0.205 4.535 4.340 -0.017 0.000 0.243 384 L C -0.378 176.570 176.870 0.129 0.000 1.373 384 L CA 0.194 55.075 54.840 0.068 0.000 1.227 384 L CB -0.865 41.288 42.059 0.156 0.000 1.428 384 L HN 0.466 nan 8.230 nan 0.000 0.425 385 L N 0.234 121.507 121.223 0.084 0.000 2.319 385 L HA 0.530 4.860 4.340 -0.017 0.000 0.267 385 L C -0.982 176.012 176.870 0.207 0.000 1.011 385 L CA -1.027 53.899 54.840 0.143 0.000 0.818 385 L CB 1.993 44.104 42.059 0.086 0.000 1.316 385 L HN 0.036 nan 8.230 nan 0.000 0.432 386 Y N 0.175 120.507 120.300 0.053 0.000 2.346 386 Y HA 0.315 4.854 4.550 -0.017 0.000 0.332 386 Y C 0.286 176.190 175.900 0.006 0.000 0.985 386 Y CA -0.950 57.173 58.100 0.039 0.000 1.112 386 Y CB 1.934 40.433 38.460 0.065 0.000 1.170 386 Y HN 0.540 nan 8.280 nan 0.000 0.447 387 S N 2.344 117.762 115.700 -0.470 0.000 2.650 387 S HA 0.401 4.861 4.470 -0.017 0.000 0.240 387 S C 0.715 174.929 174.600 -0.644 0.000 1.007 387 S CA -0.023 57.907 58.200 -0.450 0.000 0.984 387 S CB -0.123 62.926 63.200 -0.251 0.000 0.910 387 S HN 0.854 nan 8.310 nan 0.000 0.509 388 G N 1.289 109.263 108.800 -1.378 0.000 2.683 388 G HA2 0.364 4.313 3.960 -0.017 0.000 0.260 388 G HA3 0.364 4.313 3.960 -0.017 0.000 0.260 388 G C 1.002 175.632 174.900 -0.450 0.000 1.238 388 G CA -0.072 44.511 45.100 -0.860 0.000 0.934 388 G HN 0.819 nan 8.290 nan 0.000 0.534 389 V N -2.019 117.849 119.914 -0.077 0.000 3.306 389 V HA 0.270 4.380 4.120 -0.017 0.000 0.264 389 V C 1.457 177.563 176.094 0.020 0.000 1.149 389 V CA 0.538 62.791 62.300 -0.079 0.000 1.143 389 V CB -1.000 30.674 31.823 -0.249 0.000 0.767 389 V HN 0.758 nan 8.190 nan 0.000 0.476 390 G N 0.516 109.459 108.800 0.239 0.000 2.307 390 G HA2 0.435 4.385 3.960 -0.017 0.000 0.271 390 G HA3 0.435 4.385 3.960 -0.017 0.000 0.271 390 G C 1.123 176.168 174.900 0.242 0.000 1.191 390 G CA 0.461 45.705 45.100 0.241 0.000 1.024 390 G HN 1.551 nan 8.290 nan 0.000 0.441 391 G N 0.945 109.820 108.800 0.124 0.000 2.194 391 G HA2 0.338 4.288 3.960 -0.017 0.000 0.236 391 G HA3 0.338 4.288 3.960 -0.017 0.000 0.236 391 G C 0.972 175.921 174.900 0.082 0.000 0.987 391 G CA 0.623 45.802 45.100 0.133 0.000 0.635 391 G HN 2.790 nan 8.290 nan 0.000 0.520 392 G N -1.244 107.571 108.800 0.024 0.000 2.440 392 G HA2 0.363 4.313 3.960 -0.017 0.000 0.684 392 G HA3 0.363 4.313 3.960 -0.017 0.000 0.684 392 G C -0.373 174.485 174.900 -0.069 0.000 1.309 392 G CA 0.312 45.395 45.100 -0.029 0.000 0.931 392 G HN 1.081 nan 8.290 nan 0.000 0.612 393 R N 0.548 120.995 120.500 -0.088 0.000 2.449 393 R HA 0.395 4.725 4.340 -0.017 0.000 0.296 393 R C 0.543 176.763 176.300 -0.133 0.000 1.047 393 R CA 0.143 56.179 56.100 -0.108 0.000 1.018 393 R CB 0.213 30.458 30.300 -0.091 0.000 0.962 393 R HN 0.545 nan 8.270 nan 0.000 0.428 394 R N 3.270 123.673 120.500 -0.161 0.000 2.668 394 R HA 0.353 4.683 4.340 -0.017 0.000 0.279 394 R C -0.426 175.772 176.300 -0.170 0.000 0.976 394 R CA -0.791 55.189 56.100 -0.200 0.000 0.978 394 R CB 1.799 31.957 30.300 -0.237 0.000 1.133 394 R HN 0.517 nan 8.270 nan 0.000 0.484 395 K N 1.049 121.342 120.400 -0.180 0.000 2.238 395 K HA 0.389 4.699 4.320 -0.017 0.000 0.239 395 K C 0.729 177.269 176.600 -0.100 0.000 0.987 395 K CA -0.649 55.566 56.287 -0.119 0.000 0.857 395 K CB 1.658 34.103 32.500 -0.092 0.000 1.154 395 K HN 0.400 nan 8.250 nan 0.000 0.439 396 I N -0.078 120.462 120.570 -0.050 0.000 2.810 396 I HA -0.041 4.119 4.170 -0.017 0.000 0.262 396 I C 0.607 176.759 176.117 0.058 0.000 1.131 396 I CA 0.521 61.814 61.300 -0.012 0.000 1.453 396 I CB 0.527 38.512 38.000 -0.026 0.000 1.161 396 I HN 0.535 nan 8.210 nan 0.000 0.444 397 Q N 0.222 120.058 119.800 0.060 0.000 2.394 397 Q HA 0.368 4.698 4.340 -0.017 0.000 0.273 397 Q C -0.864 175.217 176.000 0.136 0.000 1.089 397 Q CA -0.376 55.503 55.803 0.126 0.000 0.812 397 Q CB 2.699 31.488 28.738 0.086 0.000 1.353 397 Q HN -0.024 nan 8.270 nan 0.000 0.438 398 T N 0.453 115.167 114.554 0.267 0.000 2.907 398 T HA 0.270 4.609 4.350 -0.017 0.000 0.292 398 T C -0.342 174.611 174.700 0.422 0.000 1.043 398 T CA -0.502 61.756 62.100 0.263 0.000 1.003 398 T CB 0.932 69.921 68.868 0.201 0.000 1.084 398 T HN 0.768 nan 8.240 nan 0.000 0.483 399 D N 1.549 122.131 120.400 0.303 0.000 2.339 399 D HA 0.422 5.052 4.640 -0.017 0.000 0.217 399 D C 0.101 176.707 176.300 0.510 0.000 1.050 399 D CA -0.209 53.987 54.000 0.327 0.000 0.856 399 D CB 0.139 41.024 40.800 0.141 0.000 0.922 399 D HN 0.631 nan 8.370 nan 0.000 0.518 400 A N 0.295 123.366 122.820 0.418 0.000 2.547 400 A HA 0.445 4.755 4.320 -0.017 0.000 0.298 400 A C -1.018 176.476 177.584 -0.151 0.000 1.062 400 A CA -0.821 51.280 52.037 0.108 0.000 0.748 400 A CB 0.482 19.528 19.000 0.077 0.000 1.288 400 A HN 0.135 nan 8.150 nan 0.000 0.396 401 I N 3.347 123.625 120.570 -0.487 0.000 2.372 401 I HA 0.086 4.246 4.170 -0.017 0.000 0.298 401 I C 1.434 177.432 176.117 -0.198 0.000 1.137 401 I CA 0.513 61.587 61.300 -0.377 0.000 1.314 401 I CB 0.475 38.164 38.000 -0.518 0.000 1.444 401 I HN 0.774 nan 8.210 nan 0.000 0.541 402 S N 3.345 118.956 115.700 -0.149 0.000 2.527 402 S HA 0.401 4.860 4.470 -0.017 0.000 0.227 402 S C 0.758 175.238 174.600 -0.201 0.000 1.059 402 S CA 0.178 58.296 58.200 -0.136 0.000 0.919 402 S CB 0.831 63.971 63.200 -0.098 0.000 0.805 402 S HN 0.619 nan 8.310 nan 0.000 0.500 403 G N -0.044 108.614 108.800 -0.238 0.000 2.600 403 G HA2 0.457 4.407 3.960 -0.017 0.000 0.293 403 G HA3 0.457 4.407 3.960 -0.017 0.000 0.293 403 G C -0.287 174.407 174.900 -0.343 0.000 1.408 403 G CA -0.461 44.438 45.100 -0.334 0.000 0.782 403 G HN 0.034 nan 8.290 nan 0.000 0.482 404 F N 0.981 120.652 119.950 -0.464 0.000 2.154 404 F HA -0.091 4.424 4.527 -0.020 0.000 0.301 404 F C 2.781 178.184 175.800 -0.662 0.000 1.087 404 F CA 2.656 60.411 58.000 -0.408 0.000 1.274 404 F CB 0.000 38.884 39.000 -0.195 0.000 1.009 404 F HN 0.434 nan 8.300 nan 0.000 0.485 405 T N -3.450 110.779 114.554 -0.542 0.000 3.194 405 T HA -0.007 4.333 4.350 -0.017 0.000 0.251 405 T C 1.120 175.454 174.700 -0.610 0.000 1.132 405 T CA 0.551 62.314 62.100 -0.562 0.000 1.028 405 T CB -0.526 68.195 68.868 -0.244 0.000 0.976 405 T HN 0.109 nan 8.240 nan 0.000 0.535 406 D N 1.664 121.585 120.400 -0.798 0.000 2.363 406 D HA 0.272 4.902 4.640 -0.017 0.000 0.226 406 D C 0.930 176.923 176.300 -0.512 0.000 1.020 406 D CA 0.338 54.015 54.000 -0.539 0.000 0.892 406 D CB 0.065 40.654 40.800 -0.351 0.000 0.900 406 D HN 0.695 nan 8.370 nan 0.000 0.531 407 G N -0.870 107.430 108.800 -0.832 0.000 2.660 407 G HA2 0.475 4.424 3.960 -0.017 0.000 0.290 407 G HA3 0.475 4.424 3.960 -0.017 0.000 0.290 407 G C -0.920 173.809 174.900 -0.285 0.000 1.432 407 G CA -0.815 44.117 45.100 -0.280 0.000 0.807 407 G HN 0.024 nan 8.290 nan 0.000 0.485 408 L N 0.746 121.939 121.223 -0.051 0.000 2.467 408 L HA 0.312 4.642 4.340 -0.017 0.000 0.270 408 L C 0.789 177.660 176.870 0.002 0.000 1.205 408 L CA -0.255 54.551 54.840 -0.056 0.000 0.828 408 L CB 0.980 43.044 42.059 0.007 0.000 1.101 408 L HN 0.393 nan 8.230 nan 0.000 0.479 409 S N 2.090 117.805 115.700 0.025 0.000 2.586 409 S HA 0.489 4.949 4.470 -0.017 0.000 0.274 409 S C -0.124 174.626 174.600 0.250 0.000 1.281 409 S CA -0.498 57.787 58.200 0.142 0.000 1.035 409 S CB 1.024 64.386 63.200 0.271 0.000 0.962 409 S HN 0.304 nan 8.310 nan 0.000 0.512 410 I N 2.866 123.619 120.570 0.305 0.000 2.307 410 I HA 0.194 4.354 4.170 -0.017 0.000 0.289 410 I C 0.510 176.807 176.117 0.300 0.000 1.021 410 I CA -0.448 61.052 61.300 0.334 0.000 1.224 410 I CB 1.266 39.513 38.000 0.411 0.000 1.376 410 I HN 0.492 nan 8.210 nan 0.000 0.470 411 V N 2.544 122.608 119.914 0.250 0.000 3.099 411 V HA 0.190 4.300 4.120 -0.017 0.000 0.356 411 V C 1.542 177.734 176.094 0.163 0.000 1.364 411 V CA -0.235 62.182 62.300 0.196 0.000 1.229 411 V CB -0.176 31.729 31.823 0.136 0.000 1.227 411 V HN 0.825 nan 8.190 nan 0.000 0.493 412 K N 0.709 121.191 120.400 0.137 0.000 2.032 412 K HA -0.096 4.213 4.320 -0.017 0.000 0.209 412 K C 0.299 176.802 176.600 -0.162 0.000 1.048 412 K CA 1.393 57.625 56.287 -0.093 0.000 0.927 412 K CB -0.027 32.224 32.500 -0.416 0.000 0.712 412 K HN 0.621 nan 8.250 nan 0.000 0.441 413 W N 1.782 123.091 121.300 0.016 0.000 2.315 413 W HA 0.280 4.931 4.660 -0.014 0.000 0.316 413 W C -0.403 176.170 176.519 0.091 0.000 1.211 413 W CA -0.486 56.904 57.345 0.075 0.000 1.201 413 W CB 0.963 30.445 29.460 0.038 0.000 1.184 413 W HN 0.106 nan 8.180 nan 0.000 0.544 414 Q N 1.260 121.255 119.800 0.324 0.000 2.421 414 Q HA 0.194 4.523 4.340 -0.017 0.000 0.280 414 Q C -0.585 175.517 176.000 0.170 0.000 1.085 414 Q CA -0.948 55.002 55.803 0.246 0.000 0.807 414 Q CB 2.505 31.411 28.738 0.280 0.000 1.405 414 Q HN 0.560 nan 8.270 nan 0.000 0.419 415 N N 1.212 119.930 118.700 0.030 0.000 2.671 415 N HA 0.192 4.922 4.740 -0.017 0.000 0.303 415 N C -1.593 173.740 175.510 -0.295 0.000 1.351 415 N CA 0.109 53.096 53.050 -0.106 0.000 0.991 415 N CB 0.449 38.833 38.487 -0.173 0.000 1.307 415 N HN 0.390 nan 8.380 nan 0.000 0.512 416 Y N -0.111 120.218 120.300 0.048 0.000 2.462 416 Y HA 0.422 4.980 4.550 0.013 0.000 0.346 416 Y C 0.038 175.956 175.900 0.029 0.000 0.976 416 Y CA -0.868 57.251 58.100 0.032 0.000 1.044 416 Y CB 1.338 39.812 38.460 0.025 0.000 1.230 416 Y HN -0.077 nan 8.280 nan 0.000 0.455 417 R N 0.444 121.047 120.500 0.171 0.000 2.410 417 R HA 0.222 4.551 4.340 -0.017 0.000 0.288 417 R C 1.071 177.423 176.300 0.086 0.000 1.051 417 R CA 0.195 56.352 56.100 0.096 0.000 1.021 417 R CB 1.114 31.449 30.300 0.060 0.000 1.032 417 R HN 0.898 nan 8.270 nan 0.000 0.481 418 S N 0.560 116.290 115.700 0.049 0.000 2.447 418 S HA -0.151 4.309 4.470 -0.017 0.000 0.233 418 S C 1.026 175.637 174.600 0.020 0.000 1.006 418 S CA 1.386 59.604 58.200 0.029 0.000 0.957 418 S CB -0.148 63.056 63.200 0.007 0.000 0.773 418 S HN 0.770 nan 8.310 nan 0.000 0.507 419 D N 0.160 120.572 120.400 0.019 0.000 2.328 419 D HA 0.287 4.917 4.640 -0.017 0.000 0.221 419 D C 1.418 177.731 176.300 0.021 0.000 1.072 419 D CA 0.443 54.450 54.000 0.012 0.000 0.850 419 D CB -0.745 40.057 40.800 0.002 0.000 0.922 419 D HN 0.507 nan 8.370 nan 0.000 0.516 420 G N 0.194 109.017 108.800 0.039 0.000 2.196 420 G HA2 -0.385 3.565 3.960 -0.017 0.000 0.268 420 G HA3 -0.385 3.565 3.960 -0.017 0.000 0.268 420 G C 0.356 175.287 174.900 0.053 0.000 0.975 420 G CA 0.589 45.719 45.100 0.050 0.000 0.648 420 G HN 0.493 nan 8.290 nan 0.000 0.538 421 K N 0.791 121.215 120.400 0.041 0.000 2.180 421 K HA 0.396 4.705 4.320 -0.017 0.000 0.251 421 K C -2.159 174.465 176.600 0.039 0.000 1.014 421 K CA -1.447 54.859 56.287 0.032 0.000 0.913 421 K CB 0.281 32.792 32.500 0.018 0.000 1.008 421 K HN 0.047 nan 8.250 nan 0.000 0.490 422 P HA -0.040 nan 4.420 nan 0.000 0.269 422 P C -0.698 176.611 177.300 0.015 0.000 1.209 422 P CA -0.388 62.725 63.100 0.022 0.000 0.776 422 P CB 0.560 32.268 31.700 0.013 0.000 0.876 423 V N -0.239 119.676 119.914 0.002 0.000 3.134 423 V HA 0.332 4.442 4.120 -0.017 0.000 0.313 423 V C 1.476 177.580 176.094 0.017 0.000 1.069 423 V CA 0.283 62.585 62.300 0.003 0.000 1.048 423 V CB 0.913 32.720 31.823 -0.026 0.000 1.119 423 V HN 0.619 nan 8.190 nan 0.000 0.461 424 S N -0.607 115.118 115.700 0.041 0.000 2.428 424 S HA -0.043 4.416 4.470 -0.017 0.000 0.230 424 S C 0.745 175.418 174.600 0.121 0.000 1.014 424 S CA 0.873 59.111 58.200 0.065 0.000 0.957 424 S CB -0.563 62.676 63.200 0.065 0.000 0.784 424 S HN 1.039 nan 8.310 nan 0.000 0.499 425 H N -1.137 117.940 119.070 0.012 0.000 2.895 425 H HA 0.622 5.168 4.556 -0.017 0.000 0.373 425 H C 0.483 175.815 175.328 0.006 0.000 1.174 425 H CA 0.053 56.122 56.048 0.034 0.000 1.144 425 H CB 2.071 31.890 29.762 0.095 0.000 1.793 425 H HN 0.123 nan 8.280 nan 0.000 0.551 426 A N 2.316 124.903 122.820 -0.390 0.000 2.123 426 A HA 0.001 4.311 4.320 -0.017 0.000 0.214 426 A C 1.344 178.898 177.584 -0.049 0.000 1.152 426 A CA 1.588 53.503 52.037 -0.203 0.000 0.728 426 A CB 0.019 18.874 19.000 -0.242 0.000 0.814 426 A HN 0.685 nan 8.150 nan 0.000 0.464 427 T N -2.137 112.554 114.554 0.228 0.000 3.114 427 T HA 0.228 4.568 4.350 -0.017 0.000 0.240 427 T C -0.138 174.541 174.700 -0.035 0.000 0.983 427 T CA 0.160 62.322 62.100 0.102 0.000 1.151 427 T CB -0.159 68.741 68.868 0.053 0.000 0.974 427 T HN 0.281 nan 8.240 nan 0.000 0.442 428 Y N 3.475 123.898 120.300 0.205 0.000 2.316 428 Y HA 0.344 4.884 4.550 -0.017 0.000 0.331 428 Y C -2.192 173.704 175.900 -0.005 0.000 1.083 428 Y CA -2.791 55.295 58.100 -0.022 0.000 1.206 428 Y CB 0.339 38.673 38.460 -0.210 0.000 1.195 428 Y HN 0.091 nan 8.280 nan 0.000 0.497 429 P HA 0.041 nan 4.420 nan 0.000 0.274 429 P C -0.478 176.851 177.300 0.050 0.000 1.231 429 P CA -0.174 62.948 63.100 0.037 0.000 0.790 429 P CB 1.558 33.258 31.700 -0.000 0.000 0.951 430 D N -0.779 119.646 120.400 0.042 0.000 2.346 430 D HA -0.000 4.630 4.640 -0.017 0.000 0.206 430 D C 0.224 176.559 176.300 0.059 0.000 1.001 430 D CA 0.779 54.804 54.000 0.043 0.000 0.871 430 D CB -0.438 40.384 40.800 0.037 0.000 0.943 430 D HN 0.310 nan 8.370 nan 0.000 0.518 431 T N 2.473 117.074 114.554 0.078 0.000 2.822 431 T HA -0.002 4.338 4.350 -0.017 0.000 0.288 431 T C 0.114 174.895 174.700 0.136 0.000 0.991 431 T CA 0.103 62.283 62.100 0.133 0.000 1.176 431 T CB 0.558 69.552 68.868 0.209 0.000 0.951 431 T HN -0.072 nan 8.240 nan 0.000 0.526 432 D N 1.935 122.430 120.400 0.159 0.000 2.329 432 D HA 0.323 4.953 4.640 -0.017 0.000 0.246 432 D C 0.426 176.865 176.300 0.231 0.000 1.111 432 D CA -0.445 53.645 54.000 0.149 0.000 0.941 432 D CB 0.764 41.673 40.800 0.182 0.000 1.169 432 D HN 0.415 nan 8.370 nan 0.000 0.441 433 I N 3.268 123.930 120.570 0.153 0.000 2.297 433 I HA 0.162 4.322 4.170 -0.017 0.000 0.291 433 I C -1.937 174.366 176.117 0.311 0.000 1.033 433 I CA -1.779 59.669 61.300 0.247 0.000 1.253 433 I CB 1.399 39.310 38.000 -0.148 0.000 1.396 433 I HN 0.013 nan 8.210 nan 0.000 0.476 434 P HA 0.020 nan 4.420 nan 0.000 0.244 434 P C 0.798 178.371 177.300 0.455 0.000 1.769 434 P CA -0.242 63.053 63.100 0.324 0.000 1.102 434 P CB 0.722 32.534 31.700 0.188 0.000 1.937 435 L N 2.671 124.160 121.223 0.443 0.000 2.021 435 L HA -0.078 4.252 4.340 -0.017 0.000 0.215 435 L C 0.511 177.841 176.870 0.767 0.000 1.074 435 L CA 2.061 57.260 54.840 0.599 0.000 0.760 435 L CB -0.707 41.653 42.059 0.502 0.000 0.889 435 L HN 0.044 nan 8.230 nan 0.000 0.433 436 F N 0.389 120.490 119.950 0.251 0.000 2.411 436 F HA 0.538 5.054 4.527 -0.018 0.000 0.352 436 F C 0.314 176.218 175.800 0.173 0.000 1.123 436 F CA -0.912 57.203 58.000 0.192 0.000 1.044 436 F CB 0.878 39.946 39.000 0.112 0.000 1.135 436 F HN -0.092 nan 8.300 nan 0.000 0.461 437 R N 2.910 123.636 120.500 0.377 0.000 2.750 437 R HA 0.343 4.673 4.340 -0.017 0.000 0.281 437 R C 0.698 177.150 176.300 0.252 0.000 0.972 437 R CA -1.029 55.247 56.100 0.294 0.000 0.912 437 R CB 2.435 32.942 30.300 0.345 0.000 1.187 437 R HN 0.562 nan 8.270 nan 0.000 0.464 438 L N 2.979 124.308 121.223 0.177 0.000 2.081 438 L HA -0.179 4.151 4.340 -0.017 0.000 0.212 438 L C 2.025 179.086 176.870 0.318 0.000 1.080 438 L CA 2.405 57.363 54.840 0.197 0.000 0.754 438 L CB -0.581 41.624 42.059 0.244 0.000 0.893 438 L HN 0.910 nan 8.230 nan 0.000 0.433 439 A N -0.708 122.327 122.820 0.358 0.000 1.986 439 A HA -0.327 3.982 4.320 -0.017 0.000 0.220 439 A C 2.321 180.216 177.584 0.517 0.000 1.171 439 A CA 1.964 54.240 52.037 0.399 0.000 0.640 439 A CB -0.788 18.320 19.000 0.179 0.000 0.811 439 A HN 0.701 nan 8.150 nan 0.000 0.451 440 E N -0.170 120.407 120.200 0.629 0.000 2.153 440 E HA -0.100 4.240 4.350 -0.017 0.000 0.194 440 E C 2.036 178.768 176.600 0.221 0.000 0.988 440 E CA 0.975 57.605 56.400 0.382 0.000 0.811 440 E CB -0.271 29.498 29.700 0.115 0.000 0.746 440 E HN 0.568 nan 8.360 nan 0.000 0.466 441 A N 0.055 122.977 122.820 0.169 0.000 1.930 441 A HA -0.158 4.152 4.320 -0.017 0.000 0.217 441 A C 1.797 179.384 177.584 0.006 0.000 1.175 441 A CA 1.206 53.278 52.037 0.059 0.000 0.627 441 A CB -0.774 18.209 19.000 -0.027 0.000 0.815 441 A HN 0.410 nan 8.150 nan 0.000 0.443 442 Y N -0.483 119.869 120.300 0.086 0.000 2.200 442 Y HA -0.056 4.484 4.550 -0.015 0.000 0.290 442 Y C 2.183 178.065 175.900 -0.030 0.000 1.137 442 Y CA 1.467 59.589 58.100 0.037 0.000 1.163 442 Y CB -0.303 38.175 38.460 0.030 0.000 0.988 442 Y HN 0.203 nan 8.280 nan 0.000 0.518 443 L N -1.258 119.977 121.223 0.020 0.000 2.109 443 L HA -0.184 4.146 4.340 -0.017 0.000 0.207 443 L C 2.249 179.072 176.870 -0.077 0.000 1.086 443 L CA 1.371 56.012 54.840 -0.331 0.000 0.760 443 L CB -0.479 40.902 42.059 -1.130 0.000 0.910 443 L HN 0.188 nan 8.230 nan 0.000 0.437 444 T N -1.053 113.594 114.554 0.156 0.000 2.737 444 T HA -0.236 4.104 4.350 -0.017 0.000 0.265 444 T C 1.987 176.837 174.700 0.251 0.000 1.038 444 T CA 1.308 63.626 62.100 0.362 0.000 1.144 444 T CB -0.150 68.909 68.868 0.319 0.000 0.866 444 T HN 0.239 nan 8.240 nan 0.000 0.434 445 R N 0.655 121.248 120.500 0.155 0.000 2.115 445 R HA 0.041 4.371 4.340 -0.017 0.000 0.230 445 R C 2.555 178.931 176.300 0.127 0.000 1.111 445 R CA 1.138 57.311 56.100 0.121 0.000 0.976 445 R CB -0.350 29.980 30.300 0.051 0.000 0.870 445 R HN 0.362 nan 8.270 nan 0.000 0.445 446 A N 0.965 123.856 122.820 0.118 0.000 1.858 446 A HA -0.234 4.076 4.320 -0.017 0.000 0.216 446 A C 2.024 179.698 177.584 0.149 0.000 1.190 446 A CA 1.705 53.805 52.037 0.105 0.000 0.617 446 A CB -0.666 18.358 19.000 0.041 0.000 0.827 446 A HN 0.567 nan 8.150 nan 0.000 0.443 447 E N -0.202 120.112 120.200 0.191 0.000 2.077 447 E HA -0.123 4.217 4.350 -0.017 0.000 0.193 447 E C 2.127 178.798 176.600 0.119 0.000 0.989 447 E CA 1.069 57.616 56.400 0.245 0.000 0.800 447 E CB -0.271 29.685 29.700 0.426 0.000 0.746 447 E HN 0.520 nan 8.360 nan 0.000 0.452 448 A N 1.181 124.085 122.820 0.141 0.000 1.877 448 A HA -0.174 4.136 4.320 -0.017 0.000 0.216 448 A C 2.189 179.798 177.584 0.042 0.000 1.186 448 A CA 1.415 53.514 52.037 0.104 0.000 0.620 448 A CB -0.647 18.508 19.000 0.258 0.000 0.822 448 A HN 0.349 nan 8.150 nan 0.000 0.443 449 I N -1.799 118.824 120.570 0.089 0.000 2.179 449 I HA -0.238 3.922 4.170 -0.017 0.000 0.242 449 I C 2.382 178.530 176.117 0.051 0.000 1.088 449 I CA 1.724 63.066 61.300 0.069 0.000 1.357 449 I CB -0.380 37.672 38.000 0.086 0.000 1.051 449 I HN 0.477 nan 8.210 nan 0.000 0.409 450 F N 2.153 122.075 119.950 -0.045 0.000 2.095 450 F HA -0.222 4.296 4.527 -0.016 0.000 0.298 450 F C 2.564 178.298 175.800 -0.112 0.000 1.104 450 F CA 1.692 59.658 58.000 -0.058 0.000 1.232 450 F CB -0.342 38.636 39.000 -0.036 0.000 0.987 450 F HN -0.134 nan 8.300 nan 0.000 0.475 451 R N -0.171 120.124 120.500 -0.341 0.000 2.280 451 R HA -0.062 4.268 4.340 -0.017 0.000 0.207 451 R C 1.758 177.851 176.300 -0.345 0.000 1.043 451 R CA 0.916 56.700 56.100 -0.527 0.000 1.006 451 R CB -0.307 29.521 30.300 -0.785 0.000 0.885 451 R HN 0.504 nan 8.270 nan 0.000 0.467 452 Q N -0.843 118.827 119.800 -0.216 0.000 2.319 452 Q HA 0.109 4.439 4.340 -0.017 0.000 0.202 452 Q C 0.670 176.599 176.000 -0.118 0.000 0.896 452 Q CA 0.414 56.158 55.803 -0.097 0.000 0.942 452 Q CB 1.199 29.928 28.738 -0.015 0.000 1.083 452 Q HN 0.514 nan 8.270 nan 0.000 0.510 453 G N 0.050 108.728 108.800 -0.203 0.000 2.175 453 G HA2 -0.221 3.729 3.960 -0.017 0.000 0.244 453 G HA3 -0.221 3.729 3.960 -0.017 0.000 0.244 453 G C 0.364 175.209 174.900 -0.092 0.000 0.982 453 G CA -0.253 44.745 45.100 -0.170 0.000 0.641 453 G HN 0.513 nan 8.290 nan 0.000 0.527 454 G N -0.572 108.195 108.800 -0.056 0.000 2.525 454 G HA2 0.486 4.436 3.960 -0.017 0.000 0.287 454 G HA3 0.486 4.436 3.960 -0.017 0.000 0.287 454 G C -0.639 174.287 174.900 0.043 0.000 1.350 454 G CA 0.361 45.460 45.100 -0.001 0.000 1.039 454 G HN 0.350 nan 8.290 nan 0.000 0.513 455 D N -0.695 119.737 120.400 0.054 0.000 2.412 455 D HA 0.484 5.114 4.640 -0.017 0.000 0.224 455 D C 0.696 177.046 176.300 0.083 0.000 1.093 455 D CA -0.277 53.766 54.000 0.073 0.000 0.850 455 D CB 1.023 41.852 40.800 0.049 0.000 1.046 455 D HN 0.334 nan 8.370 nan 0.000 0.507 456 A N 2.953 125.841 122.820 0.114 0.000 2.423 456 A HA 0.089 4.399 4.320 -0.017 0.000 0.246 456 A C 1.804 179.422 177.584 0.056 0.000 1.278 456 A CA 0.422 52.518 52.037 0.097 0.000 0.903 456 A CB -0.494 18.586 19.000 0.134 0.000 0.997 456 A HN 0.613 nan 8.150 nan 0.000 0.510 457 T N -2.979 111.602 114.554 0.044 0.000 2.788 457 T HA -0.075 4.265 4.350 -0.017 0.000 0.268 457 T C 1.924 176.632 174.700 0.013 0.000 1.044 457 T CA 1.668 63.777 62.100 0.016 0.000 1.139 457 T CB -0.697 68.179 68.868 0.014 0.000 0.867 457 T HN 0.353 nan 8.240 nan 0.000 0.454 458 G N 1.689 110.508 108.800 0.032 0.000 2.459 458 G HA2 -0.216 3.733 3.960 -0.017 0.000 0.217 458 G HA3 -0.216 3.733 3.960 -0.017 0.000 0.217 458 G C 1.402 176.330 174.900 0.047 0.000 1.183 458 G CA 1.029 46.151 45.100 0.036 0.000 0.776 458 G HN 0.457 nan 8.290 nan 0.000 0.552 459 D N 0.511 120.965 120.400 0.091 0.000 2.117 459 D HA -0.079 4.550 4.640 -0.017 0.000 0.197 459 D C 2.587 178.914 176.300 0.045 0.000 0.987 459 D CA 0.393 54.490 54.000 0.162 0.000 0.829 459 D CB -0.086 40.842 40.800 0.213 0.000 0.961 459 D HN 0.171 nan 8.370 nan 0.000 0.460 460 I N 1.531 122.100 120.570 -0.001 0.000 2.179 460 I HA -0.194 3.965 4.170 -0.017 0.000 0.242 460 I C 1.822 177.890 176.117 -0.083 0.000 1.088 460 I CA 0.995 62.260 61.300 -0.059 0.000 1.357 460 I CB -0.989 36.969 38.000 -0.071 0.000 1.051 460 I HN 0.012 nan 8.210 nan 0.000 0.409 461 N N 0.679 119.340 118.700 -0.066 0.000 2.453 461 N HA -0.191 4.539 4.740 -0.017 0.000 0.183 461 N C 1.751 177.198 175.510 -0.105 0.000 1.041 461 N CA 0.677 53.683 53.050 -0.074 0.000 0.900 461 N CB -0.094 38.364 38.487 -0.049 0.000 0.961 461 N HN 0.359 nan 8.380 nan 0.000 0.443 462 E N 1.040 121.152 120.200 -0.147 0.000 2.110 462 E HA -0.005 4.335 4.350 -0.017 0.000 0.193 462 E C 1.957 178.394 176.600 -0.272 0.000 0.988 462 E CA 0.718 56.967 56.400 -0.252 0.000 0.804 462 E CB -0.142 29.278 29.700 -0.466 0.000 0.745 462 E HN 0.309 nan 8.360 nan 0.000 0.458 463 L N -0.355 120.724 121.223 -0.240 0.000 2.131 463 L HA -0.023 4.307 4.340 -0.017 0.000 0.206 463 L C 2.526 179.325 176.870 -0.117 0.000 1.087 463 L CA 0.955 55.693 54.840 -0.169 0.000 0.767 463 L CB -0.274 41.707 42.059 -0.130 0.000 0.917 463 L HN 0.057 nan 8.230 nan 0.000 0.441 464 R N 0.114 120.548 120.500 -0.111 0.000 2.115 464 R HA -0.109 4.221 4.340 -0.017 0.000 0.226 464 R C 2.242 178.496 176.300 -0.078 0.000 1.100 464 R CA 0.902 56.947 56.100 -0.092 0.000 0.980 464 R CB -0.087 30.161 30.300 -0.086 0.000 0.875 464 R HN 0.326 nan 8.270 nan 0.000 0.445 465 K N 0.264 120.616 120.400 -0.080 0.000 2.057 465 K HA -0.079 4.230 4.320 -0.017 0.000 0.206 465 K C 2.200 178.768 176.600 -0.054 0.000 1.050 465 K CA 0.625 56.874 56.287 -0.063 0.000 0.935 465 K CB -0.077 32.384 32.500 -0.064 0.000 0.715 465 K HN -0.008 nan 8.250 nan 0.000 0.439 466 R N 1.265 121.727 120.500 -0.064 0.000 2.105 466 R HA -0.088 4.242 4.340 -0.017 0.000 0.239 466 R C 1.495 177.789 176.300 -0.010 0.000 1.135 466 R CA 1.705 57.785 56.100 -0.033 0.000 0.967 466 R CB -0.252 30.029 30.300 -0.033 0.000 0.861 466 R HN 0.153 nan 8.270 nan 0.000 0.442 467 A N 0.941 123.738 122.820 -0.038 0.000 2.278 467 A HA 0.077 4.387 4.320 -0.017 0.000 0.212 467 A C 0.029 177.584 177.584 -0.049 0.000 1.213 467 A CA 0.016 52.019 52.037 -0.057 0.000 0.840 467 A CB -0.221 18.700 19.000 -0.132 0.000 0.866 467 A HN 0.530 nan 8.150 nan 0.000 0.489 468 N N -0.799 117.879 118.700 -0.038 0.000 2.725 468 N HA -0.160 4.570 4.740 -0.017 0.000 0.251 468 N C -0.355 175.129 175.510 -0.043 0.000 1.031 468 N CA 0.948 53.977 53.050 -0.034 0.000 0.720 468 N CB -2.226 36.247 38.487 -0.023 0.000 0.930 468 N HN 0.524 nan 8.380 nan 0.000 0.543 469 C N -0.048 119.221 119.300 -0.051 0.000 2.637 469 C HA 0.117 4.567 4.460 -0.017 0.000 0.418 469 C C 2.377 177.338 174.990 -0.049 0.000 1.319 469 C CA -0.314 58.671 59.018 -0.055 0.000 1.949 469 C CB 0.483 28.186 27.740 -0.062 0.000 2.639 469 C HN 0.456 nan 8.230 nan 0.000 0.594 470 T N 1.080 115.604 114.554 -0.050 0.000 2.942 470 T HA -0.065 4.275 4.350 -0.017 0.000 0.265 470 T C 0.959 175.633 174.700 -0.043 0.000 1.062 470 T CA 0.987 63.061 62.100 -0.042 0.000 1.139 470 T CB -0.025 68.818 68.868 -0.041 0.000 0.883 470 T HN 0.653 nan 8.240 nan 0.000 0.468 471 R N 1.758 122.226 120.500 -0.053 0.000 2.265 471 R HA 0.277 4.607 4.340 -0.017 0.000 0.319 471 R C -0.798 175.469 176.300 -0.055 0.000 1.006 471 R CA -0.523 55.545 56.100 -0.053 0.000 0.880 471 R CB 0.420 30.683 30.300 -0.063 0.000 1.077 471 R HN -0.088 nan 8.270 nan 0.000 0.454 472 K N 2.981 123.353 120.400 -0.046 0.000 2.156 472 K HA 0.296 4.606 4.320 -0.017 0.000 0.250 472 K C -0.771 175.801 176.600 -0.046 0.000 0.955 472 K CA -0.866 55.393 56.287 -0.046 0.000 0.855 472 K CB 2.210 34.688 32.500 -0.037 0.000 1.101 472 K HN 0.329 nan 8.250 nan 0.000 0.434 473 V N 4.065 123.949 119.914 -0.050 0.000 2.432 473 V HA 0.028 4.138 4.120 -0.017 0.000 0.271 473 V C 1.315 177.390 176.094 -0.031 0.000 1.046 473 V CA -0.105 62.166 62.300 -0.048 0.000 0.945 473 V CB 1.025 32.811 31.823 -0.062 0.000 0.992 473 V HN 0.582 nan 8.190 nan 0.000 0.471 474 Q N 2.250 122.035 119.800 -0.025 0.000 2.204 474 Q HA 0.111 4.441 4.340 -0.017 0.000 0.198 474 Q C 0.448 176.446 176.000 -0.003 0.000 0.946 474 Q CA 0.767 56.562 55.803 -0.012 0.000 0.859 474 Q CB 0.490 29.222 28.738 -0.010 0.000 0.946 474 Q HN 0.733 nan 8.270 nan 0.000 0.474 475 T N 0.998 115.547 114.554 -0.007 0.000 2.928 475 T HA 0.415 4.754 4.350 -0.017 0.000 0.296 475 T C -0.615 174.076 174.700 -0.016 0.000 1.000 475 T CA -0.456 61.649 62.100 0.008 0.000 0.989 475 T CB 2.620 71.498 68.868 0.018 0.000 1.005 475 T HN -0.227 nan 8.240 nan 0.000 0.442 476 V N 4.556 124.468 119.914 -0.004 0.000 2.461 476 V HA 0.565 4.675 4.120 -0.017 0.000 0.275 476 V C 0.826 176.799 176.094 -0.202 0.000 1.047 476 V CA -0.400 61.832 62.300 -0.115 0.000 0.955 476 V CB 0.860 32.624 31.823 -0.097 0.000 0.988 476 V HN 1.110 nan 8.190 nan 0.000 0.471 477 T N 0.158 114.520 114.554 -0.320 0.000 2.930 477 T HA 0.409 4.749 4.350 -0.017 0.000 0.290 477 T C 0.787 175.214 174.700 -0.455 0.000 1.052 477 T CA -0.515 61.419 62.100 -0.277 0.000 1.017 477 T CB 2.008 70.832 68.868 -0.072 0.000 1.137 477 T HN 0.624 nan 8.240 nan 0.000 0.511 478 E N -0.115 119.971 120.200 -0.191 0.000 2.153 478 E HA -0.241 4.099 4.350 -0.017 0.000 0.194 478 E C 1.901 178.561 176.600 0.101 0.000 0.988 478 E CA 1.219 57.646 56.400 0.044 0.000 0.811 478 E CB 0.000 29.856 29.700 0.259 0.000 0.746 478 E HN 0.656 nan 8.360 nan 0.000 0.466 479 Q N 0.854 120.651 119.800 -0.006 0.000 2.046 479 Q HA -0.194 4.135 4.340 -0.017 0.000 0.200 479 Q C 1.831 177.758 176.000 -0.122 0.000 0.975 479 Q CA 1.919 57.680 55.803 -0.071 0.000 0.836 479 Q CB -0.145 28.548 28.738 -0.075 0.000 0.896 479 Q HN 0.178 nan 8.270 nan 0.000 0.428 480 E N -0.297 119.826 120.200 -0.129 0.000 2.077 480 E HA -0.140 4.200 4.350 -0.017 0.000 0.193 480 E C 1.786 178.301 176.600 -0.141 0.000 0.989 480 E CA 1.216 57.530 56.400 -0.144 0.000 0.800 480 E CB -0.320 29.290 29.700 -0.150 0.000 0.746 480 E HN 0.448 nan 8.360 nan 0.000 0.452 481 L N -0.270 120.881 121.223 -0.120 0.000 1.976 481 L HA -0.169 4.161 4.340 -0.017 0.000 0.209 481 L C 2.454 179.338 176.870 0.022 0.000 1.071 481 L CA 1.108 55.936 54.840 -0.020 0.000 0.746 481 L CB -0.475 41.681 42.059 0.162 0.000 0.890 481 L HN 0.239 nan 8.230 nan 0.000 0.432 482 I N 0.051 120.508 120.570 -0.188 0.000 2.454 482 I HA -0.263 3.897 4.170 -0.017 0.000 0.254 482 I C 1.750 177.767 176.117 -0.167 0.000 1.156 482 I CA 1.537 62.575 61.300 -0.437 0.000 1.433 482 I CB -0.371 37.106 38.000 -0.872 0.000 1.082 482 I HN 0.188 nan 8.210 nan 0.000 0.432 483 D N -0.122 120.176 120.400 -0.170 0.000 2.194 483 D HA -0.153 4.476 4.640 -0.017 0.000 0.204 483 D C 2.076 178.290 176.300 -0.144 0.000 0.964 483 D CA 0.779 54.675 54.000 -0.172 0.000 0.846 483 D CB 0.042 40.722 40.800 -0.199 0.000 0.962 483 D HN 0.327 nan 8.370 nan 0.000 0.490 484 E N -0.680 119.449 120.200 -0.119 0.000 2.152 484 E HA -0.093 4.247 4.350 -0.017 0.000 0.192 484 E C 1.735 178.326 176.600 -0.015 0.000 0.983 484 E CA 0.821 57.144 56.400 -0.128 0.000 0.818 484 E CB -0.298 29.295 29.700 -0.178 0.000 0.758 484 E HN 0.367 nan 8.360 nan 0.000 0.467 485 W N 0.402 121.705 121.300 0.005 0.000 2.363 485 W HA -0.124 4.525 4.660 -0.017 0.000 0.296 485 W C 2.320 178.942 176.519 0.173 0.000 1.212 485 W CA 1.306 58.729 57.345 0.130 0.000 1.260 485 W CB -0.220 29.249 29.460 0.015 0.000 1.131 485 W HN 0.174 nan 8.180 nan 0.000 0.530 486 A N 0.318 123.298 122.820 0.267 0.000 1.854 486 A HA -0.146 4.163 4.320 -0.017 0.000 0.214 486 A C 1.933 179.631 177.584 0.189 0.000 1.192 486 A CA 1.428 53.580 52.037 0.193 0.000 0.611 486 A CB -0.753 18.258 19.000 0.017 0.000 0.832 486 A HN 0.228 nan 8.150 nan 0.000 0.442 487 R N -0.780 119.685 120.500 -0.058 0.000 2.105 487 R HA -0.176 4.154 4.340 -0.017 0.000 0.239 487 R C 2.235 178.674 176.300 0.230 0.000 1.135 487 R CA 1.697 57.698 56.100 -0.164 0.000 0.967 487 R CB -0.180 29.851 30.300 -0.447 0.000 0.861 487 R HN 0.634 nan 8.270 nan 0.000 0.442 488 E N -0.122 120.181 120.200 0.171 0.000 2.086 488 E HA -0.066 4.274 4.350 -0.017 0.000 0.190 488 E C 0.641 177.264 176.600 0.038 0.000 0.975 488 E CA 1.168 57.619 56.400 0.084 0.000 0.813 488 E CB 0.123 29.797 29.700 -0.043 0.000 0.768 488 E HN 0.223 nan 8.360 nan 0.000 0.457 489 F N 0.130 120.317 119.950 0.395 0.000 2.654 489 F HA 0.212 4.731 4.527 -0.013 0.000 0.303 489 F C -0.309 175.672 175.800 0.302 0.000 1.099 489 F CA -0.837 57.376 58.000 0.355 0.000 1.270 489 F CB -0.152 39.095 39.000 0.412 0.000 1.024 489 F HN -0.048 nan 8.300 nan 0.000 0.548 490 Y N -0.667 119.829 120.300 0.327 0.000 2.702 490 Y HA 0.220 4.757 4.550 -0.020 0.000 0.336 490 Y C 0.883 176.980 175.900 0.328 0.000 1.235 490 Y CA -1.281 56.983 58.100 0.274 0.000 1.492 490 Y CB 0.206 38.805 38.460 0.230 0.000 1.308 490 Y HN 0.146 nan 8.280 nan 0.000 0.589 491 L N 2.305 123.752 121.223 0.373 0.000 3.717 491 L HA -0.274 4.056 4.340 -0.017 0.000 0.411 491 L C 0.120 177.468 176.870 0.797 0.000 1.233 491 L CA 1.080 56.246 54.840 0.543 0.000 0.917 491 L CB -1.169 41.252 42.059 0.602 0.000 1.902 491 L HN 0.921 nan 8.230 nan 0.000 0.894 492 E N -0.676 119.884 120.200 0.600 0.000 2.660 492 E HA 0.263 4.603 4.350 -0.017 0.000 0.216 492 E C 1.338 178.286 176.600 0.579 0.000 0.986 492 E CA 0.494 57.353 56.400 0.765 0.000 1.037 492 E CB 0.814 30.957 29.700 0.738 0.000 1.041 492 E HN 0.594 nan 8.360 nan 0.000 0.480 493 G N 2.983 111.919 108.800 0.228 0.000 2.176 493 G HA2 -0.348 3.602 3.960 -0.017 0.000 0.252 493 G HA3 -0.348 3.602 3.960 -0.017 0.000 0.252 493 G C 0.809 175.740 174.900 0.052 0.000 1.024 493 G CA 0.881 45.965 45.100 -0.027 0.000 0.755 493 G HN 0.428 nan 8.290 nan 0.000 0.507 494 R N -1.654 118.887 120.500 0.068 0.000 2.517 494 R HA 0.417 4.746 4.340 -0.017 0.000 0.265 494 R C 1.906 178.184 176.300 -0.037 0.000 0.921 494 R CA 0.476 56.605 56.100 0.049 0.000 1.054 494 R CB -0.128 30.186 30.300 0.024 0.000 1.340 494 R HN 0.099 nan 8.270 nan 0.000 0.551 495 R N 2.644 123.126 120.500 -0.031 0.000 2.162 495 R HA -0.182 4.148 4.340 -0.017 0.000 0.245 495 R C 2.173 178.399 176.300 -0.123 0.000 1.129 495 R CA 2.574 58.637 56.100 -0.061 0.000 0.940 495 R CB -0.697 29.576 30.300 -0.044 0.000 0.875 495 R HN 0.389 nan 8.270 nan 0.000 0.437 496 R N -0.460 119.944 120.500 -0.161 0.000 2.103 496 R HA -0.157 4.173 4.340 -0.017 0.000 0.242 496 R C 2.325 178.447 176.300 -0.297 0.000 1.142 496 R CA 2.093 57.996 56.100 -0.329 0.000 0.960 496 R CB -0.683 29.359 30.300 -0.430 0.000 0.858 496 R HN 0.366 nan 8.270 nan 0.000 0.439 497 S N 0.403 116.000 115.700 -0.171 0.000 2.359 497 S HA -0.166 4.294 4.470 -0.017 0.000 0.224 497 S C 1.372 175.927 174.600 -0.076 0.000 1.035 497 S CA 1.803 59.952 58.200 -0.084 0.000 1.018 497 S CB -0.320 62.902 63.200 0.037 0.000 0.876 497 S HN 0.447 nan 8.310 nan 0.000 0.448 498 D N 1.102 121.406 120.400 -0.161 0.000 2.117 498 D HA -0.053 4.577 4.640 -0.017 0.000 0.197 498 D C 2.047 178.353 176.300 0.009 0.000 0.987 498 D CA 0.930 54.807 54.000 -0.204 0.000 0.829 498 D CB -0.397 40.083 40.800 -0.533 0.000 0.961 498 D HN 0.396 nan 8.370 nan 0.000 0.460 499 L N 0.617 121.835 121.223 -0.008 0.000 2.046 499 L HA -0.154 4.176 4.340 -0.017 0.000 0.208 499 L C 2.637 179.671 176.870 0.273 0.000 1.077 499 L CA 0.660 55.596 54.840 0.160 0.000 0.747 499 L CB -0.397 41.795 42.059 0.221 0.000 0.896 499 L HN -0.069 nan 8.230 nan 0.000 0.432 500 V N -0.154 119.853 119.914 0.155 0.000 2.343 500 V HA -0.314 3.796 4.120 -0.017 0.000 0.247 500 V C 2.658 178.864 176.094 0.187 0.000 1.051 500 V CA 1.938 64.350 62.300 0.187 0.000 1.036 500 V CB -0.672 31.193 31.823 0.070 0.000 0.654 500 V HN 0.454 nan 8.190 nan 0.000 0.451 501 R N -0.713 119.886 120.500 0.164 0.000 2.096 501 R HA -0.151 4.179 4.340 -0.017 0.000 0.235 501 R C 1.912 178.310 176.300 0.164 0.000 1.127 501 R CA 1.757 57.937 56.100 0.132 0.000 0.968 501 R CB -0.213 30.152 30.300 0.108 0.000 0.861 501 R HN 0.453 nan 8.270 nan 0.000 0.440 502 F N 0.228 120.231 119.950 0.087 0.000 2.811 502 F HA 0.259 4.776 4.527 -0.016 0.000 0.301 502 F C 1.414 177.299 175.800 0.140 0.000 1.151 502 F CA 0.791 58.862 58.000 0.117 0.000 1.412 502 F CB 0.333 39.406 39.000 0.120 0.000 1.113 502 F HN 0.285 nan 8.300 nan 0.000 0.579 503 G N 0.795 109.768 108.800 0.289 0.000 2.273 503 G HA2 -0.341 3.609 3.960 -0.017 0.000 0.280 503 G HA3 -0.341 3.609 3.960 -0.017 0.000 0.280 503 G C 0.733 175.798 174.900 0.275 0.000 1.047 503 G CA 0.667 45.908 45.100 0.235 0.000 0.869 503 G HN 0.439 nan 8.290 nan 0.000 0.502 504 M N -1.524 118.297 119.600 0.369 0.000 2.306 504 M HA 0.354 4.824 4.480 -0.017 0.000 0.292 504 M C 1.647 178.251 176.300 0.506 0.000 1.018 504 M CA -0.316 55.241 55.300 0.429 0.000 1.007 504 M CB 0.248 33.178 32.600 0.550 0.000 1.510 504 M HN 0.167 nan 8.290 nan 0.000 0.537 505 F N 1.948 122.074 119.950 0.294 0.000 2.128 505 F HA -0.106 4.410 4.527 -0.017 0.000 0.295 505 F C 2.440 178.347 175.800 0.179 0.000 1.100 505 F CA 2.128 60.324 58.000 0.327 0.000 1.260 505 F CB -0.120 39.021 39.000 0.235 0.000 1.009 505 F HN 0.169 nan 8.300 nan 0.000 0.476 506 T N -3.334 111.189 114.554 -0.051 0.000 2.990 506 T HA 0.157 4.496 4.350 -0.017 0.000 0.249 506 T C 1.119 175.692 174.700 -0.212 0.000 1.039 506 T CA 0.428 62.367 62.100 -0.270 0.000 1.036 506 T CB -1.087 67.691 68.868 -0.149 0.000 0.994 506 T HN 0.292 nan 8.240 nan 0.000 0.489 507 T N 0.619 115.123 114.554 -0.083 0.000 2.732 507 T HA 0.297 4.637 4.350 -0.017 0.000 0.287 507 T C 0.880 175.519 174.700 -0.102 0.000 0.993 507 T CA -0.671 61.388 62.100 -0.068 0.000 0.966 507 T CB 0.443 69.323 68.868 0.020 0.000 1.047 507 T HN 0.001 nan 8.240 nan 0.000 0.527 508 N N -0.377 118.280 118.700 -0.071 0.000 2.398 508 N HA 0.018 4.748 4.740 -0.017 0.000 0.188 508 N C 1.532 177.046 175.510 0.006 0.000 1.122 508 N CA 0.098 53.104 53.050 -0.073 0.000 0.866 508 N CB -0.077 38.370 38.487 -0.066 0.000 0.970 508 N HN 0.669 nan 8.380 nan 0.000 0.462 509 K N 0.027 120.464 120.400 0.062 0.000 2.152 509 K HA -0.138 4.172 4.320 -0.017 0.000 0.206 509 K C -0.073 176.662 176.600 0.226 0.000 1.048 509 K CA 1.052 57.417 56.287 0.129 0.000 0.933 509 K CB 0.176 32.771 32.500 0.158 0.000 0.721 509 K HN 0.255 nan 8.250 nan 0.000 0.447 510 Y N 0.257 120.594 120.300 0.063 0.000 2.307 510 Y HA 0.314 4.854 4.550 -0.018 0.000 0.323 510 Y C -1.832 174.079 175.900 0.017 0.000 1.100 510 Y CA -1.355 56.818 58.100 0.122 0.000 1.140 510 Y CB 1.016 39.638 38.460 0.269 0.000 1.159 510 Y HN -0.218 nan 8.280 nan 0.000 0.436 511 L N 6.813 128.056 121.223 0.034 0.000 2.313 511 L HA 0.476 4.806 4.340 -0.017 0.000 0.283 511 L C -1.112 175.612 176.870 -0.243 0.000 1.013 511 L CA -0.731 53.885 54.840 -0.374 0.000 0.816 511 L CB 0.988 42.894 42.059 -0.255 0.000 1.236 511 L HN 0.655 nan 8.230 nan 0.000 0.419 512 W N 1.747 122.818 121.300 -0.381 0.000 2.736 512 W HA 0.514 5.165 4.660 -0.015 0.000 0.355 512 W C -0.330 176.088 176.519 -0.168 0.000 1.102 512 W CA -1.171 56.029 57.345 -0.242 0.000 1.164 512 W CB 0.244 29.511 29.460 -0.321 0.000 1.422 512 W HN 0.482 nan 8.180 nan 0.000 0.572 513 D N 0.175 120.660 120.400 0.143 0.000 2.487 513 D HA -0.140 4.490 4.640 -0.017 0.000 0.243 513 D C -0.145 176.209 176.300 0.089 0.000 1.154 513 D CA 0.151 54.116 54.000 -0.059 0.000 0.876 513 D CB 0.062 40.869 40.800 0.012 0.000 1.161 513 D HN 0.862 nan 8.370 nan 0.000 0.478 514 W N -0.194 121.105 121.300 -0.002 0.000 2.560 514 W HA -0.234 4.415 4.660 -0.018 0.000 0.279 514 W C 0.581 177.043 176.519 -0.096 0.000 1.090 514 W CA 0.554 57.891 57.345 -0.013 0.000 0.535 514 W CB -1.623 27.881 29.460 0.073 0.000 2.121 514 W HN 0.485 nan 8.180 nan 0.000 1.314 515 K N 1.496 121.745 120.400 -0.252 0.000 2.416 515 K HA 0.386 4.696 4.320 -0.017 0.000 0.283 515 K C 1.371 177.727 176.600 -0.407 0.000 1.037 515 K CA 1.021 56.960 56.287 -0.579 0.000 0.995 515 K CB 0.320 31.853 32.500 -1.612 0.000 0.938 515 K HN 0.461 nan 8.250 nan 0.000 0.475 516 G N 2.873 111.474 108.800 -0.333 0.000 2.166 516 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.260 516 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.260 516 G C 0.757 175.554 174.900 -0.172 0.000 0.986 516 G CA 0.418 45.324 45.100 -0.323 0.000 0.683 516 G HN 1.555 nan 8.290 nan 0.000 0.527 517 G N -1.983 106.801 108.800 -0.026 0.000 2.176 517 G HA2 0.215 4.165 3.960 -0.017 0.000 0.253 517 G HA3 0.215 4.165 3.960 -0.017 0.000 0.253 517 G C 0.620 175.621 174.900 0.168 0.000 0.979 517 G CA 1.194 46.367 45.100 0.122 0.000 0.641 517 G HN 2.316 nan 8.290 nan 0.000 0.530 518 A N -0.043 122.754 122.820 -0.038 0.000 2.305 518 A HA 0.817 5.127 4.320 -0.017 0.000 0.322 518 A C 1.224 178.454 177.584 -0.589 0.000 1.187 518 A CA 0.553 52.464 52.037 -0.210 0.000 0.825 518 A CB 0.854 19.711 19.000 -0.238 0.000 1.164 518 A HN 0.650 nan 8.150 nan 0.000 0.498 519 M N 1.740 120.798 119.600 -0.902 0.000 2.088 519 M HA -0.201 4.269 4.480 -0.017 0.000 0.256 519 M C 0.636 176.355 176.300 -0.969 0.000 1.071 519 M CA 1.956 56.355 55.300 -1.502 0.000 1.097 519 M CB -0.126 31.997 32.600 -0.796 0.000 1.315 519 M HN 0.818 nan 8.290 nan 0.000 0.406 520 N N 0.364 118.739 118.700 -0.541 0.000 2.268 520 N HA 0.206 4.936 4.740 -0.017 0.000 0.204 520 N C 0.136 175.443 175.510 -0.338 0.000 1.124 520 N CA 0.902 53.735 53.050 -0.361 0.000 0.838 520 N CB 0.595 38.940 38.487 -0.236 0.000 0.994 520 N HN 0.555 nan 8.380 nan 0.000 0.489 521 G N 0.068 108.620 108.800 -0.414 0.000 2.777 521 G HA2 -0.128 3.821 3.960 -0.017 0.000 0.686 521 G HA3 -0.128 3.821 3.960 -0.017 0.000 0.686 521 G C -0.695 173.980 174.900 -0.374 0.000 1.177 521 G CA -0.253 44.581 45.100 -0.443 0.000 0.775 521 G HN 0.239 nan 8.290 nan 0.000 0.613 522 T N -0.050 114.262 114.554 -0.403 0.000 2.816 522 T HA 0.850 5.190 4.350 -0.017 0.000 0.299 522 T C 0.777 175.251 174.700 -0.376 0.000 1.230 522 T CA 0.791 62.699 62.100 -0.322 0.000 1.007 522 T CB 1.304 70.023 68.868 -0.247 0.000 1.289 522 T HN 2.213 nan 8.240 nan 0.000 0.508 523 S N 0.840 116.360 115.700 -0.300 0.000 2.645 523 S HA 0.818 5.278 4.470 -0.017 0.000 0.266 523 S C 0.148 174.561 174.600 -0.311 0.000 1.258 523 S CA -0.093 57.923 58.200 -0.306 0.000 0.990 523 S CB 0.830 63.901 63.200 -0.215 0.000 0.967 523 S HN 1.338 nan 8.310 nan 0.000 0.556 524 V N -3.140 116.579 119.914 -0.326 0.000 3.181 524 V HA 0.917 5.026 4.120 -0.017 0.000 0.308 524 V C 0.094 176.029 176.094 -0.264 0.000 1.214 524 V CA -1.178 60.922 62.300 -0.333 0.000 1.053 524 V CB 0.816 32.321 31.823 -0.530 0.000 1.069 524 V HN 1.419 nan 8.190 nan 0.000 0.441 525 A N 1.258 123.914 122.820 -0.272 0.000 2.531 525 A HA 0.415 4.725 4.320 -0.017 0.000 0.236 525 A C 1.566 178.912 177.584 -0.396 0.000 1.062 525 A CA 0.539 52.335 52.037 -0.401 0.000 0.760 525 A CB 0.118 18.631 19.000 -0.811 0.000 0.995 525 A HN 2.109 nan 8.150 nan 0.000 0.501 526 S N 1.453 117.015 115.700 -0.230 0.000 2.469 526 S HA -0.221 4.239 4.470 -0.017 0.000 0.238 526 S C 1.373 175.942 174.600 -0.051 0.000 0.998 526 S CA 1.562 59.707 58.200 -0.092 0.000 0.957 526 S CB -0.796 62.397 63.200 -0.012 0.000 0.764 526 S HN 1.144 nan 8.310 nan 0.000 0.514 527 Y N -0.715 119.522 120.300 -0.106 0.000 2.616 527 Y HA 0.278 4.818 4.550 -0.017 0.000 0.296 527 Y C 1.433 177.249 175.900 -0.140 0.000 1.154 527 Y CA -0.556 57.447 58.100 -0.163 0.000 1.325 527 Y CB -1.090 37.159 38.460 -0.351 0.000 1.007 527 Y HN 0.177 nan 8.280 nan 0.000 0.542 528 Y N 1.280 121.455 120.300 -0.208 0.000 2.578 528 Y HA -0.006 4.534 4.550 -0.017 0.000 0.297 528 Y C 1.492 177.573 175.900 0.301 0.000 1.176 528 Y CA 0.214 58.304 58.100 -0.016 0.000 1.315 528 Y CB -0.421 37.777 38.460 -0.436 0.000 1.031 528 Y HN 0.303 nan 8.280 nan 0.000 0.524 529 N N 0.477 119.414 118.700 0.395 0.000 2.573 529 N HA -0.072 4.658 4.740 -0.017 0.000 0.187 529 N C -0.115 175.587 175.510 0.320 0.000 1.107 529 N CA 0.928 54.230 53.050 0.422 0.000 0.918 529 N CB 0.120 38.785 38.487 0.296 0.000 0.966 529 N HN 0.325 nan 8.380 nan 0.000 0.448 530 K N -0.155 120.461 120.400 0.361 0.000 2.427 530 K HA 0.270 4.580 4.320 -0.017 0.000 0.252 530 K C -1.101 175.729 176.600 0.383 0.000 0.931 530 K CA -0.631 55.840 56.287 0.306 0.000 0.793 530 K CB 1.742 34.431 32.500 0.315 0.000 1.211 530 K HN -0.138 nan 8.250 nan 0.000 0.426 531 Y N 2.603 122.945 120.300 0.069 0.000 2.314 531 Y HA 0.124 4.663 4.550 -0.017 0.000 0.334 531 Y C -1.735 174.158 175.900 -0.010 0.000 1.266 531 Y CA -1.245 56.805 58.100 -0.084 0.000 1.391 531 Y CB 0.472 38.492 38.460 -0.733 0.000 1.306 531 Y HN 0.400 nan 8.280 nan 0.000 0.558 532 P HA 0.109 nan 4.420 nan 0.000 0.281 532 P C -0.766 176.536 177.300 0.003 0.000 1.249 532 P CA -0.242 62.597 63.100 -0.434 0.000 0.810 532 P CB 1.162 32.199 31.700 -1.104 0.000 1.008 533 I N 3.579 124.098 120.570 -0.085 0.000 2.533 533 I HA 0.096 4.256 4.170 -0.017 0.000 0.284 533 I C -1.671 174.225 176.117 -0.367 0.000 1.109 533 I CA -2.448 58.674 61.300 -0.296 0.000 1.412 533 I CB -0.332 37.528 38.000 -0.232 0.000 1.396 533 I HN 0.203 nan 8.210 nan 0.000 0.543 534 P HA -0.083 nan 4.420 nan 0.000 0.263 534 P C 1.080 178.228 177.300 -0.253 0.000 1.175 534 P CA 0.291 63.184 63.100 -0.346 0.000 0.761 534 P CB 1.155 32.627 31.700 -0.381 0.000 0.794 535 V N 3.382 123.208 119.914 -0.148 0.000 2.469 535 V HA -0.278 3.832 4.120 -0.017 0.000 0.251 535 V C 2.391 178.431 176.094 -0.090 0.000 1.064 535 V CA 2.929 65.170 62.300 -0.098 0.000 1.066 535 V CB -1.119 30.670 31.823 -0.056 0.000 0.667 535 V HN 0.759 nan 8.190 nan 0.000 0.461 536 S N -0.586 115.058 115.700 -0.092 0.000 2.370 536 S HA -0.278 4.182 4.470 -0.017 0.000 0.226 536 S C 1.814 176.378 174.600 -0.059 0.000 1.033 536 S CA 1.916 60.080 58.200 -0.059 0.000 1.011 536 S CB -0.777 62.398 63.200 -0.041 0.000 0.852 536 S HN 0.732 nan 8.310 nan 0.000 0.457 537 D N 0.802 121.138 120.400 -0.106 0.000 2.234 537 D HA 0.065 4.695 4.640 -0.017 0.000 0.205 537 D C 1.790 178.048 176.300 -0.071 0.000 0.962 537 D CA 0.562 54.520 54.000 -0.070 0.000 0.855 537 D CB -0.154 40.586 40.800 -0.100 0.000 0.951 537 D HN 0.310 nan 8.370 nan 0.000 0.500 538 I N 0.976 121.484 120.570 -0.102 0.000 2.252 538 I HA -0.195 3.965 4.170 -0.017 0.000 0.245 538 I C 1.687 177.778 176.117 -0.043 0.000 1.102 538 I CA 1.014 62.272 61.300 -0.071 0.000 1.385 538 I CB -0.957 36.999 38.000 -0.074 0.000 1.064 538 I HN 0.133 nan 8.210 nan 0.000 0.414 539 N N 1.028 119.704 118.700 -0.040 0.000 2.270 539 N HA -0.119 4.611 4.740 -0.017 0.000 0.181 539 N C 1.489 176.988 175.510 -0.019 0.000 1.016 539 N CA 1.086 54.121 53.050 -0.026 0.000 0.870 539 N CB -0.482 37.991 38.487 -0.023 0.000 0.979 539 N HN 0.537 nan 8.380 nan 0.000 0.431 540 N N -0.075 118.615 118.700 -0.018 0.000 2.376 540 N HA -0.034 4.696 4.740 -0.017 0.000 0.177 540 N C -0.119 175.385 175.510 -0.009 0.000 1.024 540 N CA 0.246 53.290 53.050 -0.010 0.000 0.893 540 N CB 0.182 38.668 38.487 -0.002 0.000 0.980 540 N HN 0.033 nan 8.380 nan 0.000 0.439 541 N N 1.009 119.703 118.700 -0.010 0.000 2.623 541 N HA 0.090 4.819 4.740 -0.017 0.000 0.256 541 N C 0.414 175.917 175.510 -0.012 0.000 1.045 541 N CA -0.381 52.663 53.050 -0.009 0.000 0.863 541 N CB 0.678 39.165 38.487 0.001 0.000 1.182 541 N HN 0.133 nan 8.380 nan 0.000 0.523 542 R N 2.229 122.722 120.500 -0.012 0.000 2.293 542 R HA -0.012 4.318 4.340 -0.017 0.000 0.219 542 R C 0.195 176.489 176.300 -0.010 0.000 1.091 542 R CA 1.087 57.180 56.100 -0.012 0.000 1.004 542 R CB -0.302 29.992 30.300 -0.010 0.000 0.865 542 R HN 0.441 nan 8.270 nan 0.000 0.469 543 N N -0.225 118.469 118.700 -0.009 0.000 2.396 543 N HA 0.008 4.737 4.740 -0.017 0.000 0.180 543 N C -0.012 175.493 175.510 -0.008 0.000 1.028 543 N CA 0.285 53.330 53.050 -0.008 0.000 0.893 543 N CB 0.090 38.572 38.487 -0.007 0.000 0.967 543 N HN 0.102 nan 8.380 nan 0.000 0.440 544 M N 0.985 120.580 119.600 -0.008 0.000 2.249 544 M HA 0.177 4.647 4.480 -0.017 0.000 0.351 544 M C 0.092 176.385 176.300 -0.011 0.000 1.180 544 M CA -0.316 54.979 55.300 -0.008 0.000 1.127 544 M CB 1.037 33.633 32.600 -0.006 0.000 1.546 544 M HN -0.079 nan 8.290 nan 0.000 0.461 545 S N 1.924 117.623 115.700 -0.003 0.000 2.503 545 S HA 0.567 5.027 4.470 -0.017 0.000 0.301 545 S C -0.522 174.084 174.600 0.009 0.000 1.087 545 S CA -0.910 57.291 58.200 0.001 0.000 1.042 545 S CB 2.142 65.347 63.200 0.009 0.000 1.043 545 S HN 0.575 nan 8.310 nan 0.000 0.489 546 Q N 2.167 121.970 119.800 0.005 0.000 2.392 546 Q HA 0.252 4.582 4.340 -0.017 0.000 0.262 546 Q C -0.279 175.760 176.000 0.065 0.000 1.003 546 Q CA 0.387 56.201 55.803 0.017 0.000 0.888 546 Q CB 0.336 29.081 28.738 0.012 0.000 1.260 546 Q HN 0.737 nan 8.270 nan 0.000 0.435 547 N N 2.616 121.388 118.700 0.119 0.000 2.479 547 N HA -0.035 4.695 4.740 -0.017 0.000 0.257 547 N C -0.374 175.241 175.510 0.176 0.000 1.232 547 N CA -0.082 53.082 53.050 0.190 0.000 0.920 547 N CB 0.499 39.166 38.487 0.300 0.000 1.105 547 N HN 0.610 nan 8.380 nan 0.000 0.444 548 E N 0.546 120.809 120.200 0.104 0.000 2.442 548 E HA 0.006 4.345 4.350 -0.017 0.000 0.262 548 E C 0.875 177.376 176.600 -0.165 0.000 1.004 548 E CA 0.996 57.397 56.400 0.001 0.000 0.928 548 E CB 0.319 30.034 29.700 0.025 0.000 0.937 548 E HN 0.793 nan 8.360 nan 0.000 0.446 549 G N 3.743 112.314 108.800 -0.381 0.000 2.345 549 G HA2 -0.298 3.652 3.960 -0.017 0.000 0.218 549 G HA3 -0.298 3.652 3.960 -0.017 0.000 0.218 549 G C -0.127 173.947 174.900 -1.376 0.000 1.058 549 G CA 0.235 44.686 45.100 -1.082 0.000 0.632 549 G HN 0.532 nan 8.290 nan 0.000 0.508 550 Y N 2.189 122.053 120.300 -0.727 0.000 2.300 550 Y HA 0.622 5.162 4.550 -0.017 0.000 0.328 550 Y C 1.227 176.981 175.900 -0.243 0.000 1.270 550 Y CA -0.345 57.493 58.100 -0.436 0.000 1.352 550 Y CB 0.660 39.004 38.460 -0.193 0.000 1.286 550 Y HN 0.001 nan 8.280 nan 0.000 0.536 551 K N 0.000 120.414 120.400 0.023 0.000 2.780 551 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 551 K CA 0.000 56.288 56.287 0.001 0.000 0.838 551 K CB 0.000 32.503 32.500 0.006 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543