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 1qup_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTNDTYEATY AIPXHCENCV NDIKAcLKNV PGINSLNFDI EQQIXSVESS DATA SEQUENCE VAPSTIINTL RNcGKDAIIR GAGKPNSSAV AILETFQKYT IDQKKDTAVR DATA SEQUENCE GLARIVQVGE NKTLFDITVN GVPEAGNYHA SIHEKGDVSK GVESTGKVWH DATA SEQUENCE KFDEPIECFN ESDLGKNLYS GKTFLSAPLP TWQLIGRSFV ISKSLNHPEN DATA SEQUENCE EPSSVKDYSF LGVIARSAGV W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.113 62.100 0.022 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 T N -0.638 113.933 114.554 0.029 0.000 2.833 3 T HA -0.123 4.228 4.350 0.001 0.000 0.269 3 T C 1.558 176.291 174.700 0.055 0.000 1.054 3 T CA 1.903 64.024 62.100 0.035 0.000 1.135 3 T CB -0.719 68.169 68.868 0.034 0.000 0.869 3 T HN 0.672 nan 8.240 nan 0.000 0.466 4 N N 1.682 120.418 118.700 0.061 0.000 2.520 4 N HA -0.070 4.671 4.740 0.001 0.000 0.185 4 N C 1.214 176.791 175.510 0.110 0.000 1.068 4 N CA 0.930 54.031 53.050 0.084 0.000 0.911 4 N CB -0.317 38.213 38.487 0.072 0.000 0.961 4 N HN 0.441 nan 8.380 nan 0.000 0.446 5 D N -1.303 119.146 120.400 0.082 0.000 2.333 5 D HA 0.015 4.655 4.640 0.001 0.000 0.208 5 D C -0.051 176.276 176.300 0.045 0.000 0.984 5 D CA 0.680 54.730 54.000 0.082 0.000 0.873 5 D CB 0.232 41.058 40.800 0.045 0.000 0.935 5 D HN 0.137 nan 8.370 nan 0.000 0.521 6 T N 0.415 114.980 114.554 0.017 0.000 2.888 6 T HA 0.472 4.822 4.350 0.001 0.000 0.284 6 T C -0.510 174.188 174.700 -0.004 0.000 1.017 6 T CA -0.618 61.417 62.100 -0.108 0.000 1.022 6 T CB 1.364 70.187 68.868 -0.076 0.000 1.013 6 T HN 0.019 nan 8.240 nan 0.000 0.465 7 Y N -0.930 119.395 120.300 0.041 0.000 2.705 7 Y HA 0.723 5.273 4.550 0.001 0.000 0.332 7 Y C -0.926 174.996 175.900 0.037 0.000 1.221 7 Y CA -1.613 56.511 58.100 0.039 0.000 1.059 7 Y CB 0.920 39.407 38.460 0.045 0.000 1.298 7 Y HN 0.462 nan 8.280 nan 0.000 0.459 8 E N 1.004 121.386 120.200 0.304 0.000 2.166 8 E HA 0.749 5.099 4.350 0.001 0.000 0.275 8 E C -1.232 175.480 176.600 0.187 0.000 0.941 8 E CA -1.104 55.405 56.400 0.181 0.000 0.784 8 E CB 1.895 31.648 29.700 0.088 0.000 1.115 8 E HN 0.813 nan 8.360 nan 0.000 0.399 9 A N 2.586 125.494 122.820 0.146 0.000 2.422 9 A HA 0.580 4.900 4.320 0.001 0.000 0.302 9 A C -0.651 176.851 177.584 -0.136 0.000 1.041 9 A CA -0.684 51.356 52.037 0.005 0.000 0.708 9 A CB 1.761 20.839 19.000 0.130 0.000 1.257 9 A HN 0.467 nan 8.150 nan 0.000 0.414 10 T N 2.142 116.500 114.554 -0.328 0.000 2.797 10 T HA 0.633 4.984 4.350 0.001 0.000 0.279 10 T C -1.315 173.108 174.700 -0.462 0.000 0.991 10 T CA 0.155 62.100 62.100 -0.258 0.000 0.979 10 T CB 0.382 69.160 68.868 -0.149 0.000 0.943 10 T HN 0.404 nan 8.240 nan 0.000 0.444 11 Y N 0.694 120.983 120.300 -0.019 0.000 2.425 11 Y HA 0.624 5.175 4.550 0.001 0.000 0.344 11 Y C 0.184 176.082 175.900 -0.004 0.000 0.969 11 Y CA -1.356 56.745 58.100 0.001 0.000 1.052 11 Y CB 1.524 39.973 38.460 -0.018 0.000 1.215 11 Y HN 0.755 nan 8.280 nan 0.000 0.451 12 A N 4.541 127.459 122.820 0.163 0.000 2.276 12 A HA 0.799 5.119 4.320 0.001 0.000 0.300 12 A C -0.732 176.913 177.584 0.102 0.000 1.235 12 A CA -0.325 51.775 52.037 0.105 0.000 0.867 12 A CB -0.257 18.808 19.000 0.108 0.000 1.137 12 A HN 0.725 nan 8.150 nan 0.000 0.527 13 I N 4.413 125.023 120.570 0.067 0.000 2.571 13 I HA 0.331 4.501 4.170 0.001 0.000 0.289 13 I C -2.143 173.979 176.117 0.008 0.000 1.115 13 I CA -1.881 59.448 61.300 0.048 0.000 1.045 13 I CB 2.512 40.550 38.000 0.063 0.000 1.238 13 I HN 0.549 nan 8.210 nan 0.000 0.424 17 C N 3.743 123.112 119.300 0.115 0.000 2.657 17 C HA 0.222 4.682 4.460 0.001 0.000 0.404 17 C C 2.312 177.318 174.990 0.026 0.000 1.291 17 C CA 0.260 59.313 59.018 0.058 0.000 2.218 17 C CB 1.354 29.117 27.740 0.038 0.000 2.687 17 C HN 0.692 nan 8.230 nan 0.000 0.634 18 E N 2.434 122.642 120.200 0.013 0.000 2.048 18 E HA -0.305 4.046 4.350 0.001 0.000 0.202 18 E C 1.104 177.691 176.600 -0.022 0.000 1.021 18 E CA 2.096 58.494 56.400 -0.004 0.000 0.825 18 E CB -0.495 29.202 29.700 -0.005 0.000 0.756 18 E HN 0.806 nan 8.360 nan 0.000 0.454 19 N N 0.194 118.881 118.700 -0.020 0.000 2.461 19 N HA 0.020 4.760 4.740 0.001 0.000 0.188 19 N C 1.492 176.976 175.510 -0.043 0.000 1.134 19 N CA 0.455 53.485 53.050 -0.033 0.000 0.878 19 N CB -0.318 38.156 38.487 -0.023 0.000 0.972 19 N HN 0.272 nan 8.380 nan 0.000 0.456 20 C N 0.293 119.573 119.300 -0.033 0.000 2.367 20 C HA -0.135 4.326 4.460 0.001 0.000 0.276 20 C C 2.768 177.714 174.990 -0.073 0.000 1.195 20 C CA 0.841 59.839 59.018 -0.032 0.000 1.756 20 C CB -0.891 26.842 27.740 -0.012 0.000 2.046 20 C HN 0.231 nan 8.230 nan 0.000 0.453 21 V N 1.511 121.336 119.914 -0.147 0.000 2.343 21 V HA -0.195 3.925 4.120 0.001 0.000 0.247 21 V C 2.199 178.110 176.094 -0.304 0.000 1.051 21 V CA 2.094 64.187 62.300 -0.346 0.000 1.036 21 V CB -0.760 30.756 31.823 -0.512 0.000 0.654 21 V HN 0.533 nan 8.190 nan 0.000 0.451 22 N N 0.524 119.111 118.700 -0.190 0.000 2.104 22 N HA -0.184 4.556 4.740 0.001 0.000 0.190 22 N C 1.548 177.012 175.510 -0.078 0.000 1.024 22 N CA 1.818 54.791 53.050 -0.128 0.000 0.853 22 N CB -0.450 37.986 38.487 -0.084 0.000 1.008 22 N HN 0.482 nan 8.380 nan 0.000 0.424 23 D N 0.843 121.210 120.400 -0.056 0.000 2.144 23 D HA -0.027 4.613 4.640 0.001 0.000 0.199 23 D C 2.112 178.408 176.300 -0.006 0.000 0.984 23 D CA 0.408 54.393 54.000 -0.025 0.000 0.834 23 D CB -0.212 40.578 40.800 -0.017 0.000 0.955 23 D HN 0.320 nan 8.370 nan 0.000 0.465 24 I N 0.681 121.254 120.570 0.004 0.000 2.315 24 I HA -0.224 3.946 4.170 0.001 0.000 0.248 24 I C 2.191 178.367 176.117 0.098 0.000 1.117 24 I CA 1.012 62.358 61.300 0.077 0.000 1.404 24 I CB -0.070 38.053 38.000 0.204 0.000 1.071 24 I HN -0.072 nan 8.210 nan 0.000 0.419 25 K N 0.943 121.377 120.400 0.057 0.000 2.057 25 K HA -0.107 4.214 4.320 0.001 0.000 0.206 25 K C 2.277 178.899 176.600 0.037 0.000 1.050 25 K CA 1.457 57.788 56.287 0.073 0.000 0.935 25 K CB -0.246 32.255 32.500 0.003 0.000 0.715 25 K HN 0.290 nan 8.250 nan 0.000 0.439 26 A N 0.993 123.819 122.820 0.010 0.000 1.930 26 A HA -0.201 4.120 4.320 0.001 0.000 0.217 26 A C 2.367 179.956 177.584 0.008 0.000 1.175 26 A CA 1.493 53.532 52.037 0.005 0.000 0.627 26 A CB -1.120 17.877 19.000 -0.005 0.000 0.815 26 A HN 0.533 nan 8.150 nan 0.000 0.443 27 c N -0.610 117.996 118.600 0.011 0.000 2.413 27 c HA -0.033 4.537 4.570 0.001 0.000 0.276 27 c C 2.302 176.393 174.090 0.002 0.000 1.248 27 c CA 1.332 57.664 56.329 0.004 0.000 1.742 27 c CB -1.286 41.226 42.510 0.003 0.000 2.017 27 c HN 0.559 nan 8.230 nan 0.000 0.481 28 L N 0.316 121.547 121.223 0.014 0.000 2.607 28 L HA 0.116 4.456 4.340 0.001 0.000 0.228 28 L C 2.363 179.241 176.870 0.013 0.000 1.123 28 L CA 0.312 55.156 54.840 0.007 0.000 0.890 28 L CB -0.701 41.364 42.059 0.009 0.000 1.103 28 L HN 0.352 nan 8.230 nan 0.000 0.468 29 K N 1.096 121.507 120.400 0.018 0.000 2.113 29 K HA -0.186 4.134 4.320 0.001 0.000 0.208 29 K C 1.218 177.823 176.600 0.009 0.000 1.047 29 K CA 1.567 57.864 56.287 0.016 0.000 0.928 29 K CB 0.113 32.621 32.500 0.013 0.000 0.716 29 K HN 0.356 nan 8.250 nan 0.000 0.446 30 N N 0.549 119.252 118.700 0.005 0.000 2.270 30 N HA 0.029 4.769 4.740 0.001 0.000 0.198 30 N C -0.791 174.719 175.510 0.001 0.000 1.117 30 N CA 0.079 53.131 53.050 0.003 0.000 0.845 30 N CB 0.892 39.381 38.487 0.002 0.000 0.980 30 N HN -0.066 nan 8.380 nan 0.000 0.486 31 V N 4.795 124.709 119.914 -0.001 0.000 2.439 31 V HA 0.132 4.253 4.120 0.001 0.000 0.271 31 V C -1.656 174.436 176.094 -0.004 0.000 1.040 31 V CA -1.143 61.155 62.300 -0.003 0.000 1.002 31 V CB 0.717 32.534 31.823 -0.010 0.000 1.000 31 V HN 0.084 nan 8.190 nan 0.000 0.477 32 P HA 0.256 nan 4.420 nan 0.000 0.272 32 P C 0.765 178.059 177.300 -0.009 0.000 1.223 32 P CA 0.695 63.793 63.100 -0.003 0.000 0.784 32 P CB 1.161 32.862 31.700 0.002 0.000 0.923 33 G N 1.445 110.236 108.800 -0.015 0.000 2.175 33 G HA2 -0.199 3.761 3.960 0.001 0.000 0.244 33 G HA3 -0.199 3.761 3.960 0.001 0.000 0.244 33 G C 0.051 174.923 174.900 -0.047 0.000 0.982 33 G CA -0.245 44.837 45.100 -0.030 0.000 0.641 33 G HN 0.510 nan 8.290 nan 0.000 0.527 34 I N 1.242 121.792 120.570 -0.033 0.000 2.342 34 I HA 0.262 4.432 4.170 0.001 0.000 0.291 34 I C 0.999 177.099 176.117 -0.028 0.000 1.010 34 I CA -0.862 60.416 61.300 -0.036 0.000 1.308 34 I CB 1.158 39.145 38.000 -0.022 0.000 1.400 34 I HN -0.026 nan 8.210 nan 0.000 0.488 35 N N 3.360 122.038 118.700 -0.035 0.000 2.387 35 N HA 0.022 4.762 4.740 0.001 0.000 0.176 35 N C 0.141 175.646 175.510 -0.009 0.000 1.022 35 N CA 0.519 53.555 53.050 -0.022 0.000 0.883 35 N CB 0.433 38.903 38.487 -0.029 0.000 1.019 35 N HN 0.722 nan 8.380 nan 0.000 0.435 36 S N -0.506 115.188 115.700 -0.011 0.000 2.547 36 S HA 0.603 5.074 4.470 0.001 0.000 0.270 36 S C -1.388 173.204 174.600 -0.014 0.000 1.150 36 S CA -0.955 57.245 58.200 0.001 0.000 0.850 36 S CB 1.466 64.668 63.200 0.004 0.000 1.118 36 S HN 0.010 nan 8.310 nan 0.000 0.461 37 L N 2.258 123.480 121.223 -0.002 0.000 2.376 37 L HA 0.605 4.945 4.340 0.001 0.000 0.275 37 L C -0.848 175.975 176.870 -0.078 0.000 0.987 37 L CA -0.681 54.109 54.840 -0.084 0.000 0.828 37 L CB 1.819 43.882 42.059 0.006 0.000 1.249 37 L HN 0.684 nan 8.230 nan 0.000 0.409 38 N N 3.002 121.560 118.700 -0.237 0.000 2.296 38 N HA 0.568 5.309 4.740 0.001 0.000 0.294 38 N C -1.375 173.975 175.510 -0.267 0.000 1.033 38 N CA -0.389 52.605 53.050 -0.094 0.000 0.839 38 N CB 2.550 41.022 38.487 -0.024 0.000 1.395 38 N HN 0.204 nan 8.380 nan 0.000 0.479 39 F N 0.117 120.079 119.950 0.020 0.000 2.492 39 F HA 0.321 4.848 4.527 0.000 0.000 0.327 39 F C 0.670 176.479 175.800 0.015 0.000 1.079 39 F CA -0.882 57.129 58.000 0.018 0.000 0.967 39 F CB 1.460 40.467 39.000 0.012 0.000 1.169 39 F HN 0.202 nan 8.300 nan 0.000 0.472 40 D N 2.620 123.131 120.400 0.185 0.000 2.408 40 D HA 0.273 4.913 4.640 0.001 0.000 0.261 40 D C 0.837 177.203 176.300 0.109 0.000 1.190 40 D CA -0.170 53.897 54.000 0.111 0.000 0.910 40 D CB 0.753 41.588 40.800 0.058 0.000 1.097 40 D HN 0.314 nan 8.370 nan 0.000 0.522 41 I N 2.393 123.031 120.570 0.114 0.000 2.151 41 I HA -0.284 3.886 4.170 0.001 0.000 0.243 41 I C 2.223 178.397 176.117 0.095 0.000 1.080 41 I CA 1.391 62.746 61.300 0.092 0.000 1.339 41 I CB -0.280 37.773 38.000 0.088 0.000 1.039 41 I HN 0.426 nan 8.210 nan 0.000 0.409 42 E N 0.259 120.519 120.200 0.100 0.000 2.033 42 E HA -0.299 4.051 4.350 0.001 0.000 0.199 42 E C 2.148 178.810 176.600 0.103 0.000 1.011 42 E CA 1.626 58.095 56.400 0.115 0.000 0.815 42 E CB -0.343 29.402 29.700 0.075 0.000 0.755 42 E HN 0.627 nan 8.360 nan 0.000 0.451 43 Q N 0.005 119.840 119.800 0.059 0.000 2.432 43 Q HA -0.018 4.322 4.340 0.001 0.000 0.205 43 Q C -0.172 175.834 176.000 0.011 0.000 0.945 43 Q CA 0.059 55.883 55.803 0.035 0.000 0.924 43 Q CB 0.291 29.040 28.738 0.018 0.000 1.016 43 Q HN 0.238 nan 8.270 nan 0.000 0.503 44 Q N 0.373 120.172 119.800 -0.002 0.000 2.460 44 Q HA -0.188 4.152 4.340 0.001 0.000 0.311 44 Q C -0.543 175.464 176.000 0.011 0.000 1.396 44 Q CA 0.593 56.372 55.803 -0.040 0.000 0.838 44 Q CB -1.941 26.702 28.738 -0.158 0.000 1.140 44 Q HN 0.545 nan 8.270 nan 0.000 0.415 48 V N 2.363 122.305 119.914 0.046 0.000 2.483 48 V HA 0.541 4.661 4.120 0.001 0.000 0.297 48 V C -0.152 175.972 176.094 0.050 0.000 1.027 48 V CA -0.558 61.768 62.300 0.044 0.000 0.855 48 V CB 1.720 33.611 31.823 0.113 0.000 0.995 48 V HN 0.893 nan 8.190 nan 0.000 0.424 49 E N 3.662 123.861 120.200 -0.002 0.000 2.133 49 E HA 0.697 5.047 4.350 0.001 0.000 0.274 49 E C -0.410 176.137 176.600 -0.087 0.000 0.930 49 E CA -0.046 56.337 56.400 -0.028 0.000 0.770 49 E CB 1.395 31.084 29.700 -0.019 0.000 1.104 49 E HN 0.941 nan 8.360 nan 0.000 0.403 50 S N 1.753 117.329 115.700 -0.207 0.000 2.703 50 S HA 0.254 4.724 4.470 0.001 0.000 0.273 50 S C -0.234 174.069 174.600 -0.495 0.000 1.178 50 S CA -0.286 57.764 58.200 -0.250 0.000 0.838 50 S CB 0.951 64.054 63.200 -0.161 0.000 1.178 50 S HN 0.407 nan 8.310 nan 0.000 0.494 51 S N -0.603 114.897 115.700 -0.333 0.000 2.664 51 S HA 0.453 4.923 4.470 0.001 0.000 0.245 51 S C -0.258 174.251 174.600 -0.153 0.000 1.019 51 S CA -0.341 57.677 58.200 -0.303 0.000 0.996 51 S CB -0.142 62.987 63.200 -0.118 0.000 0.878 51 S HN 0.778 nan 8.310 nan 0.000 0.493 52 V N 2.567 122.390 119.914 -0.151 0.000 2.407 52 V HA 0.700 4.820 4.120 0.001 0.000 0.278 52 V C 0.800 177.016 176.094 0.204 0.000 1.037 52 V CA -0.757 61.559 62.300 0.026 0.000 0.900 52 V CB 0.747 32.576 31.823 0.011 0.000 0.983 52 V HN 0.612 nan 8.190 nan 0.000 0.459 53 A N 6.777 129.742 122.820 0.240 0.000 2.546 53 A HA 0.318 4.638 4.320 0.001 0.000 0.243 53 A C -1.212 176.554 177.584 0.303 0.000 1.063 53 A CA -0.696 51.529 52.037 0.314 0.000 0.757 53 A CB -0.115 19.022 19.000 0.228 0.000 0.991 53 A HN 0.745 nan 8.150 nan 0.000 0.503 54 P HA -0.217 nan 4.420 nan 0.000 0.217 54 P C 1.739 179.191 177.300 0.254 0.000 1.148 54 P CA 2.036 65.385 63.100 0.415 0.000 0.828 54 P CB 0.068 32.098 31.700 0.551 0.000 0.783 55 S N -2.265 113.638 115.700 0.338 0.000 2.399 55 S HA -0.144 4.326 4.470 0.001 0.000 0.231 55 S C 1.865 176.509 174.600 0.074 0.000 1.022 55 S CA 1.860 60.193 58.200 0.222 0.000 0.983 55 S CB -1.833 61.566 63.200 0.332 0.000 0.803 55 S HN 0.119 nan 8.310 nan 0.000 0.480 56 T N 2.872 117.482 114.554 0.093 0.000 2.770 56 T HA 0.128 4.478 4.350 0.001 0.000 0.263 56 T C 1.752 176.437 174.700 -0.025 0.000 1.039 56 T CA 1.132 63.257 62.100 0.041 0.000 1.142 56 T CB -0.288 68.617 68.868 0.060 0.000 0.868 56 T HN 0.265 nan 8.240 nan 0.000 0.435 57 I N 1.171 121.712 120.570 -0.050 0.000 2.179 57 I HA -0.078 4.092 4.170 0.001 0.000 0.242 57 I C 2.364 178.326 176.117 -0.258 0.000 1.088 57 I CA 1.322 62.514 61.300 -0.179 0.000 1.357 57 I CB -1.087 36.733 38.000 -0.300 0.000 1.051 57 I HN 0.274 nan 8.210 nan 0.000 0.409 58 I N 0.770 121.179 120.570 -0.268 0.000 2.226 58 I HA -0.308 3.862 4.170 0.001 0.000 0.245 58 I C 2.473 178.486 176.117 -0.173 0.000 1.100 58 I CA 1.198 62.331 61.300 -0.280 0.000 1.374 58 I CB -0.497 37.259 38.000 -0.407 0.000 1.057 58 I HN 0.357 nan 8.210 nan 0.000 0.413 59 N N 0.747 119.379 118.700 -0.114 0.000 2.120 59 N HA -0.160 4.580 4.740 0.001 0.000 0.188 59 N C 1.744 177.223 175.510 -0.052 0.000 1.024 59 N CA 2.069 55.084 53.050 -0.058 0.000 0.852 59 N CB -0.047 38.431 38.487 -0.014 0.000 1.003 59 N HN 0.236 nan 8.380 nan 0.000 0.424 60 T N 1.914 116.431 114.554 -0.061 0.000 2.737 60 T HA 0.002 4.352 4.350 0.001 0.000 0.265 60 T C 2.105 176.770 174.700 -0.058 0.000 1.038 60 T CA 0.738 62.808 62.100 -0.050 0.000 1.144 60 T CB -0.163 68.675 68.868 -0.049 0.000 0.866 60 T HN 0.167 nan 8.240 nan 0.000 0.434 61 L N 0.595 121.764 121.223 -0.090 0.000 2.079 61 L HA -0.097 4.243 4.340 0.001 0.000 0.210 61 L C 2.862 179.698 176.870 -0.057 0.000 1.081 61 L CA 1.347 56.138 54.840 -0.082 0.000 0.752 61 L CB -0.491 41.492 42.059 -0.128 0.000 0.896 61 L HN 0.169 nan 8.230 nan 0.000 0.433 62 R N 0.332 120.795 120.500 -0.061 0.000 2.096 62 R HA -0.159 4.181 4.340 0.001 0.000 0.235 62 R C 1.968 178.253 176.300 -0.025 0.000 1.127 62 R CA 1.529 57.605 56.100 -0.040 0.000 0.968 62 R CB -0.113 30.163 30.300 -0.040 0.000 0.861 62 R HN 0.387 nan 8.270 nan 0.000 0.440 63 N N 0.012 118.697 118.700 -0.024 0.000 2.364 63 N HA -0.115 4.625 4.740 0.001 0.000 0.183 63 N C 0.923 176.426 175.510 -0.013 0.000 1.022 63 N CA 0.974 54.016 53.050 -0.015 0.000 0.883 63 N CB -0.187 38.292 38.487 -0.013 0.000 0.965 63 N HN 0.303 nan 8.380 nan 0.000 0.438 64 c N -0.364 118.226 118.600 -0.017 0.000 2.693 64 c HA 0.390 4.960 4.570 0.001 0.000 0.286 64 c C 1.565 175.649 174.090 -0.009 0.000 1.277 64 c CA -0.216 56.106 56.329 -0.012 0.000 1.705 64 c CB -0.916 41.586 42.510 -0.012 0.000 1.879 64 c HN 0.556 nan 8.230 nan 0.000 0.607 65 G N 1.626 110.420 108.800 -0.010 0.000 2.160 65 G HA2 -0.210 3.751 3.960 0.001 0.000 0.251 65 G HA3 -0.210 3.751 3.960 0.001 0.000 0.251 65 G C -0.223 174.673 174.900 -0.006 0.000 1.008 65 G CA 0.141 45.237 45.100 -0.006 0.000 0.724 65 G HN 0.469 nan 8.290 nan 0.000 0.514 66 K N 0.767 121.160 120.400 -0.012 0.000 2.206 66 K HA 0.405 4.725 4.320 0.001 0.000 0.264 66 K C -0.928 175.661 176.600 -0.018 0.000 0.967 66 K CA -0.829 55.452 56.287 -0.010 0.000 0.844 66 K CB 1.836 34.330 32.500 -0.010 0.000 1.099 66 K HN 0.180 nan 8.250 nan 0.000 0.441 67 D N 2.385 122.780 120.400 -0.007 0.000 2.428 67 D HA 0.266 4.906 4.640 0.001 0.000 0.221 67 D C -0.940 175.361 176.300 0.002 0.000 1.123 67 D CA -0.243 53.752 54.000 -0.008 0.000 0.869 67 D CB 0.815 41.617 40.800 0.003 0.000 1.032 67 D HN 0.508 nan 8.370 nan 0.000 0.506 68 A N 4.861 127.672 122.820 -0.016 0.000 2.290 68 A HA 0.591 4.912 4.320 0.001 0.000 0.310 68 A C -0.080 177.548 177.584 0.073 0.000 1.202 68 A CA -0.564 51.489 52.037 0.026 0.000 0.837 68 A CB 0.523 19.487 19.000 -0.060 0.000 1.139 68 A HN 0.631 nan 8.150 nan 0.000 0.509 69 I N 3.977 124.635 120.570 0.147 0.000 2.436 69 I HA 0.292 4.463 4.170 0.001 0.000 0.289 69 I C 0.280 176.542 176.117 0.241 0.000 1.010 69 I CA -0.766 60.630 61.300 0.161 0.000 1.098 69 I CB 1.737 39.822 38.000 0.141 0.000 1.266 69 I HN 0.722 nan 8.210 nan 0.000 0.434 70 I N 3.486 124.203 120.570 0.244 0.000 2.932 70 I HA 0.211 4.382 4.170 0.001 0.000 0.295 70 I C 0.024 176.343 176.117 0.337 0.000 1.227 70 I CA 0.191 61.599 61.300 0.180 0.000 1.429 70 I CB 0.272 38.424 38.000 0.253 0.000 1.339 70 I HN 0.734 nan 8.210 nan 0.000 0.589 71 R N 3.526 124.072 120.500 0.077 0.000 2.668 71 R HA 0.498 4.838 4.340 0.001 0.000 0.272 71 R C -0.436 175.741 176.300 -0.205 0.000 1.019 71 R CA -0.543 55.518 56.100 -0.065 0.000 0.894 71 R CB 2.077 32.323 30.300 -0.090 0.000 1.228 71 R HN 0.998 nan 8.270 nan 0.000 0.460 72 G N 0.514 109.084 108.800 -0.384 0.000 2.491 72 G HA2 0.367 4.327 3.960 0.001 0.000 0.242 72 G HA3 0.367 4.327 3.960 0.001 0.000 0.242 72 G C 0.315 175.090 174.900 -0.209 0.000 1.266 72 G CA 0.140 45.064 45.100 -0.294 0.000 0.844 72 G HN 0.623 nan 8.290 nan 0.000 0.571 73 A N 0.551 123.282 122.820 -0.147 0.000 2.460 73 A HA 0.530 4.851 4.320 0.001 0.000 0.258 73 A C 1.843 179.373 177.584 -0.089 0.000 1.300 73 A CA 0.930 52.903 52.037 -0.107 0.000 0.913 73 A CB -0.455 18.498 19.000 -0.078 0.000 1.031 73 A HN 2.317 nan 8.150 nan 0.000 0.512 74 G N 0.716 109.452 108.800 -0.108 0.000 2.184 74 G HA2 -0.353 3.608 3.960 0.001 0.000 0.264 74 G HA3 -0.353 3.608 3.960 0.001 0.000 0.264 74 G C 0.320 175.184 174.900 -0.060 0.000 0.975 74 G CA 0.729 45.778 45.100 -0.086 0.000 0.642 74 G HN 1.060 nan 8.290 nan 0.000 0.536 75 K N 1.230 121.598 120.400 -0.052 0.000 2.295 75 K HA 0.535 4.855 4.320 0.001 0.000 0.270 75 K C -2.054 174.530 176.600 -0.027 0.000 1.011 75 K CA -1.256 55.013 56.287 -0.031 0.000 0.953 75 K CB 0.877 33.366 32.500 -0.018 0.000 0.956 75 K HN 0.136 nan 8.250 nan 0.000 0.477 76 P HA -0.158 nan 4.420 nan 0.000 0.264 76 P C -0.593 176.713 177.300 0.010 0.000 1.183 76 P CA 0.533 63.628 63.100 -0.008 0.000 0.763 76 P CB 0.230 31.925 31.700 -0.007 0.000 0.807 77 N N 0.992 119.699 118.700 0.012 0.000 2.716 77 N HA -0.234 4.506 4.740 0.001 0.000 0.250 77 N C 0.566 176.104 175.510 0.046 0.000 1.033 77 N CA 0.459 53.531 53.050 0.038 0.000 0.727 77 N CB -0.451 38.079 38.487 0.071 0.000 0.950 77 N HN 0.554 nan 8.380 nan 0.000 0.541 78 S N -2.620 113.083 115.700 0.005 0.000 2.514 78 S HA 0.212 4.682 4.470 0.001 0.000 0.223 78 S C 0.508 175.085 174.600 -0.037 0.000 1.046 78 S CA -0.084 58.110 58.200 -0.009 0.000 0.914 78 S CB 0.748 63.932 63.200 -0.027 0.000 0.807 78 S HN 0.190 nan 8.310 nan 0.000 0.497 79 S N 0.984 116.655 115.700 -0.049 0.000 2.578 79 S HA 0.919 5.389 4.470 0.001 0.000 0.301 79 S C -0.370 174.241 174.600 0.018 0.000 1.091 79 S CA -0.312 57.864 58.200 -0.040 0.000 1.032 79 S CB 1.714 64.812 63.200 -0.169 0.000 1.064 79 S HN 0.819 nan 8.310 nan 0.000 0.508 80 A N 0.973 123.852 122.820 0.099 0.000 2.602 80 A HA 0.910 5.231 4.320 0.001 0.000 0.290 80 A C -1.478 176.203 177.584 0.162 0.000 1.114 80 A CA -0.762 51.333 52.037 0.097 0.000 0.683 80 A CB 1.424 20.443 19.000 0.032 0.000 1.281 80 A HN 0.872 nan 8.150 nan 0.000 0.416 81 V N -0.808 119.166 119.914 0.100 0.000 3.087 81 V HA 0.853 4.973 4.120 0.001 0.000 0.306 81 V C -1.114 174.982 176.094 0.004 0.000 1.187 81 V CA 0.239 62.563 62.300 0.040 0.000 0.999 81 V CB 2.041 33.938 31.823 0.123 0.000 1.049 81 V HN 2.280 nan 8.190 nan 0.000 0.431 82 A N 6.376 129.161 122.820 -0.058 0.000 2.385 82 A HA 0.776 5.096 4.320 0.001 0.000 0.290 82 A C -0.979 176.604 177.584 -0.001 0.000 1.094 82 A CA -0.435 51.600 52.037 -0.004 0.000 0.729 82 A CB 0.945 19.953 19.000 0.012 0.000 1.194 82 A HN 0.798 nan 8.150 nan 0.000 0.442 83 I N 3.543 124.142 120.570 0.048 0.000 2.337 83 I HA 0.200 4.370 4.170 0.001 0.000 0.291 83 I C -0.511 175.678 176.117 0.120 0.000 1.046 83 I CA -0.090 61.243 61.300 0.054 0.000 1.324 83 I CB 0.923 38.949 38.000 0.043 0.000 1.409 83 I HN 0.496 nan 8.210 nan 0.000 0.494 84 L N 7.559 128.874 121.223 0.154 0.000 2.264 84 L HA 0.493 4.833 4.340 0.001 0.000 0.289 84 L C -0.139 176.873 176.870 0.238 0.000 1.044 84 L CA -0.398 54.611 54.840 0.281 0.000 0.807 84 L CB 0.455 42.782 42.059 0.447 0.000 1.192 84 L HN 0.601 nan 8.230 nan 0.000 0.425 85 E N 1.137 121.475 120.200 0.231 0.000 2.336 85 E HA 0.447 4.797 4.350 0.001 0.000 0.267 85 E C -0.637 176.032 176.600 0.114 0.000 0.906 85 E CA -0.921 55.508 56.400 0.049 0.000 0.781 85 E CB 2.212 31.802 29.700 -0.184 0.000 1.261 85 E HN 0.608 nan 8.360 nan 0.000 0.436 86 T N -1.666 112.895 114.554 0.011 0.000 2.904 86 T HA 0.302 4.652 4.350 0.001 0.000 0.290 86 T C 0.019 174.681 174.700 -0.063 0.000 1.018 86 T CA -0.339 61.825 62.100 0.108 0.000 1.075 86 T CB 0.303 69.236 68.868 0.107 0.000 0.986 86 T HN 0.364 nan 8.240 nan 0.000 0.523 87 F N 1.012 120.989 119.950 0.045 0.000 2.764 87 F HA 0.321 4.848 4.527 0.001 0.000 0.310 87 F C 0.755 176.531 175.800 -0.040 0.000 1.124 87 F CA -0.688 57.315 58.000 0.006 0.000 1.252 87 F CB 0.342 39.344 39.000 0.003 0.000 1.010 87 F HN 0.814 nan 8.300 nan 0.000 0.518 88 Q N -1.199 118.613 119.800 0.020 0.000 2.687 88 Q HA 0.433 4.774 4.340 0.001 0.000 0.295 88 Q C -1.586 174.288 176.000 -0.211 0.000 0.920 88 Q CA -1.256 54.473 55.803 -0.123 0.000 0.766 88 Q CB 1.603 30.204 28.738 -0.228 0.000 1.467 88 Q HN 0.002 nan 8.270 nan 0.000 0.415 89 K N 0.705 120.979 120.400 -0.210 0.000 2.144 89 K HA 0.447 4.767 4.320 0.001 0.000 0.270 89 K C -1.336 175.114 176.600 -0.250 0.000 1.005 89 K CA -0.284 55.929 56.287 -0.122 0.000 0.932 89 K CB 0.682 33.153 32.500 -0.048 0.000 1.021 89 K HN 0.420 nan 8.250 nan 0.000 0.462 90 Y N -0.211 120.153 120.300 0.107 0.000 2.442 90 Y HA 0.098 4.649 4.550 0.001 0.000 0.344 90 Y C 1.304 177.275 175.900 0.117 0.000 0.976 90 Y CA -0.698 57.490 58.100 0.146 0.000 1.040 90 Y CB 2.273 40.892 38.460 0.266 0.000 1.228 90 Y HN 0.625 nan 8.280 nan 0.000 0.451 91 T N 2.417 117.126 114.554 0.259 0.000 2.759 91 T HA -0.176 4.174 4.350 0.001 0.000 0.269 91 T C 1.817 176.613 174.700 0.160 0.000 1.042 91 T CA 2.208 64.408 62.100 0.166 0.000 1.140 91 T CB -0.229 68.721 68.868 0.136 0.000 0.864 91 T HN 0.739 nan 8.240 nan 0.000 0.455 92 I N -0.867 119.818 120.570 0.191 0.000 2.617 92 I HA 0.135 4.305 4.170 0.001 0.000 0.256 92 I C 0.665 176.844 176.117 0.104 0.000 1.167 92 I CA 0.726 62.097 61.300 0.119 0.000 1.469 92 I CB -0.113 37.927 38.000 0.066 0.000 1.098 92 I HN -0.081 nan 8.210 nan 0.000 0.436 93 D N 2.329 122.845 120.400 0.194 0.000 2.411 93 D HA 0.138 4.778 4.640 0.001 0.000 0.225 93 D C 0.280 176.664 176.300 0.140 0.000 1.156 93 D CA 0.003 54.113 54.000 0.183 0.000 0.874 93 D CB 1.215 42.230 40.800 0.359 0.000 1.034 93 D HN 0.408 nan 8.370 nan 0.000 0.502 94 Q N 1.991 121.837 119.800 0.077 0.000 2.247 94 Q HA 0.069 4.410 4.340 0.001 0.000 0.204 94 Q C 0.310 176.329 176.000 0.031 0.000 0.872 94 Q CA -0.077 55.757 55.803 0.053 0.000 0.951 94 Q CB 0.697 29.456 28.738 0.035 0.000 1.099 94 Q HN 0.203 nan 8.270 nan 0.000 0.501 95 K N 1.825 122.242 120.400 0.029 0.000 2.315 95 K HA 0.054 4.375 4.320 0.001 0.000 0.291 95 K C 0.184 176.789 176.600 0.008 0.000 1.074 95 K CA 0.129 56.419 56.287 0.005 0.000 0.936 95 K CB 0.378 32.871 32.500 -0.011 0.000 1.049 95 K HN -0.013 nan 8.250 nan 0.000 0.471 96 K N 2.122 122.523 120.400 0.001 0.000 2.352 96 K HA -0.054 4.266 4.320 0.001 0.000 0.194 96 K C 1.100 177.691 176.600 -0.014 0.000 1.038 96 K CA 0.456 56.742 56.287 -0.002 0.000 1.023 96 K CB 0.320 32.821 32.500 0.001 0.000 0.840 96 K HN 0.669 nan 8.250 nan 0.000 0.519 97 D N 0.767 121.156 120.400 -0.018 0.000 2.149 97 D HA -0.126 4.515 4.640 0.001 0.000 0.198 97 D C 0.768 177.050 176.300 -0.030 0.000 0.990 97 D CA 1.302 55.289 54.000 -0.023 0.000 0.839 97 D CB -0.005 40.781 40.800 -0.024 0.000 0.948 97 D HN 0.011 nan 8.370 nan 0.000 0.460 98 T N -2.480 112.052 114.554 -0.036 0.000 2.840 98 T HA 0.553 4.903 4.350 0.001 0.000 0.317 98 T C -0.648 174.019 174.700 -0.056 0.000 1.401 98 T CA -0.109 61.962 62.100 -0.048 0.000 1.028 98 T CB 1.656 70.495 68.868 -0.049 0.000 1.317 98 T HN -0.020 nan 8.240 nan 0.000 0.495 99 A N 2.163 124.936 122.820 -0.078 0.000 2.267 99 A HA 0.515 4.836 4.320 0.001 0.000 0.213 99 A C 0.647 178.172 177.584 -0.097 0.000 1.192 99 A CA 0.126 52.107 52.037 -0.092 0.000 0.851 99 A CB -0.068 18.837 19.000 -0.157 0.000 0.881 99 A HN 0.689 nan 8.150 nan 0.000 0.494 100 V N 1.315 121.176 119.914 -0.088 0.000 2.585 100 V HA 0.119 4.240 4.120 0.001 0.000 0.296 100 V C 1.100 177.113 176.094 -0.135 0.000 1.035 100 V CA 0.256 62.507 62.300 -0.081 0.000 1.084 100 V CB 0.575 32.362 31.823 -0.060 0.000 0.953 100 V HN 0.477 nan 8.190 nan 0.000 0.483 101 R N 2.657 123.035 120.500 -0.203 0.000 2.544 101 R HA 0.365 4.705 4.340 0.001 0.000 0.303 101 R C 0.412 176.475 176.300 -0.395 0.000 0.939 101 R CA 0.558 56.397 56.100 -0.435 0.000 1.102 101 R CB 1.540 31.300 30.300 -0.900 0.000 1.440 101 R HN 0.828 nan 8.270 nan 0.000 0.532 102 G N 0.676 109.412 108.800 -0.107 0.000 2.559 102 G HA2 0.509 4.469 3.960 0.001 0.000 0.291 102 G HA3 0.509 4.469 3.960 0.001 0.000 0.291 102 G C -2.279 172.649 174.900 0.047 0.000 1.424 102 G CA -0.481 44.642 45.100 0.039 0.000 0.786 102 G HN -0.026 nan 8.290 nan 0.000 0.485 103 L N -0.147 121.075 121.223 -0.002 0.000 2.482 103 L HA 0.888 5.228 4.340 0.001 0.000 0.263 103 L C -0.562 176.200 176.870 -0.179 0.000 0.957 103 L CA -0.580 54.211 54.840 -0.082 0.000 0.836 103 L CB 1.990 43.980 42.059 -0.115 0.000 1.324 103 L HN 1.350 nan 8.230 nan 0.000 0.406 104 A N 4.893 127.543 122.820 -0.284 0.000 2.291 104 A HA 0.827 5.147 4.320 0.001 0.000 0.311 104 A C -0.673 176.665 177.584 -0.410 0.000 1.224 104 A CA -0.619 51.142 52.037 -0.460 0.000 0.821 104 A CB 0.703 19.113 19.000 -0.984 0.000 1.172 104 A HN 0.713 nan 8.150 nan 0.000 0.494 105 R N 1.946 122.169 120.500 -0.462 0.000 2.346 105 R HA 0.655 4.996 4.340 0.001 0.000 0.311 105 R C -1.154 174.923 176.300 -0.370 0.000 0.983 105 R CA -0.259 55.447 56.100 -0.658 0.000 0.880 105 R CB 1.495 31.038 30.300 -1.263 0.000 1.100 105 R HN 0.690 nan 8.270 nan 0.000 0.453 106 I N 2.831 123.310 120.570 -0.153 0.000 2.498 106 I HA 0.433 4.604 4.170 0.001 0.000 0.290 106 I C -0.731 175.372 176.117 -0.023 0.000 1.032 106 I CA -1.101 60.049 61.300 -0.250 0.000 1.073 106 I CB 2.271 40.041 38.000 -0.384 0.000 1.251 106 I HN 0.201 nan 8.210 nan 0.000 0.426 107 V N 5.152 124.991 119.914 -0.125 0.000 2.686 107 V HA 0.324 4.444 4.120 0.001 0.000 0.306 107 V C -0.483 175.528 176.094 -0.137 0.000 1.065 107 V CA -0.664 61.601 62.300 -0.058 0.000 0.894 107 V CB 1.976 33.815 31.823 0.027 0.000 1.004 107 V HN 0.762 nan 8.190 nan 0.000 0.424 108 Q N 3.058 122.792 119.800 -0.110 0.000 2.256 108 Q HA 0.676 5.017 4.340 0.001 0.000 0.254 108 Q C -0.937 175.008 176.000 -0.092 0.000 0.916 108 Q CA -0.490 55.249 55.803 -0.106 0.000 0.932 108 Q CB 1.867 30.567 28.738 -0.064 0.000 1.207 108 Q HN 0.818 nan 8.270 nan 0.000 0.426 109 V N 1.405 121.241 119.914 -0.130 0.000 2.487 109 V HA 0.934 5.054 4.120 0.001 0.000 0.298 109 V C 0.247 176.235 176.094 -0.178 0.000 1.028 109 V CA 0.301 62.517 62.300 -0.141 0.000 0.860 109 V CB 0.591 32.294 31.823 -0.201 0.000 0.991 109 V HN 1.088 nan 8.190 nan 0.000 0.427 110 G N 3.334 112.119 108.800 -0.026 0.000 2.741 110 G HA2 -0.218 3.742 3.960 0.001 0.000 0.222 110 G HA3 -0.218 3.742 3.960 0.001 0.000 0.222 110 G C 0.326 175.242 174.900 0.027 0.000 1.364 110 G CA 0.634 45.756 45.100 0.037 0.000 0.866 110 G HN 1.151 nan 8.290 nan 0.000 0.555 111 E N -0.602 119.634 120.200 0.060 0.000 2.230 111 E HA -0.001 4.349 4.350 0.001 0.000 0.192 111 E C 1.242 177.889 176.600 0.078 0.000 0.987 111 E CA 0.998 57.451 56.400 0.088 0.000 0.841 111 E CB 0.083 29.844 29.700 0.102 0.000 0.783 111 E HN 0.375 nan 8.360 nan 0.000 0.481 112 N N 0.244 118.958 118.700 0.023 0.000 2.646 112 N HA 0.136 4.876 4.740 0.001 0.000 0.296 112 N C -1.887 173.592 175.510 -0.052 0.000 1.886 112 N CA -0.214 52.831 53.050 -0.008 0.000 0.855 112 N CB 0.619 39.118 38.487 0.019 0.000 1.336 112 N HN -0.155 nan 8.380 nan 0.000 0.496 113 K N -0.082 120.265 120.400 -0.089 0.000 2.535 113 K HA 0.573 4.893 4.320 0.001 0.000 0.251 113 K C -1.547 174.984 176.600 -0.116 0.000 0.942 113 K CA -0.421 55.795 56.287 -0.117 0.000 0.798 113 K CB 1.141 33.491 32.500 -0.250 0.000 1.267 113 K HN 0.149 nan 8.250 nan 0.000 0.434 114 T N 1.697 116.218 114.554 -0.055 0.000 2.893 114 T HA 0.617 4.967 4.350 0.001 0.000 0.293 114 T C -0.523 174.120 174.700 -0.095 0.000 1.027 114 T CA -0.970 61.050 62.100 -0.134 0.000 0.988 114 T CB 0.780 69.516 68.868 -0.221 0.000 1.043 114 T HN 0.341 nan 8.240 nan 0.000 0.461 115 L N 2.355 123.429 121.223 -0.248 0.000 2.317 115 L HA 0.684 5.024 4.340 0.001 0.000 0.281 115 L C -1.134 175.458 176.870 -0.464 0.000 1.024 115 L CA -1.042 53.661 54.840 -0.230 0.000 0.810 115 L CB 1.153 43.221 42.059 0.014 0.000 1.240 115 L HN 0.598 nan 8.230 nan 0.000 0.427 116 F N 0.817 120.481 119.950 -0.476 0.000 2.460 116 F HA 0.273 4.800 4.527 0.000 0.000 0.341 116 F C 0.126 175.697 175.800 -0.382 0.000 1.130 116 F CA -0.972 56.806 58.000 -0.371 0.000 0.962 116 F CB 1.336 40.120 39.000 -0.360 0.000 1.171 116 F HN 0.361 nan 8.300 nan 0.000 0.436 117 D N 5.237 125.593 120.400 -0.073 0.000 2.428 117 D HA 0.344 4.984 4.640 0.001 0.000 0.221 117 D C -0.524 175.714 176.300 -0.104 0.000 1.123 117 D CA 0.011 54.029 54.000 0.031 0.000 0.869 117 D CB 0.547 41.340 40.800 -0.012 0.000 1.032 117 D HN 0.438 nan 8.370 nan 0.000 0.506 118 I N 2.633 123.171 120.570 -0.053 0.000 2.377 118 I HA 0.237 4.407 4.170 0.001 0.000 0.293 118 I C 0.230 176.327 176.117 -0.033 0.000 0.987 118 I CA -0.451 60.802 61.300 -0.079 0.000 1.185 118 I CB 2.045 40.015 38.000 -0.050 0.000 1.341 118 I HN 0.120 nan 8.210 nan 0.000 0.455 119 T N 5.371 119.898 114.554 -0.045 0.000 2.861 119 T HA 0.546 4.896 4.350 0.001 0.000 0.287 119 T C -0.535 174.161 174.700 -0.006 0.000 1.003 119 T CA -0.489 61.593 62.100 -0.030 0.000 0.977 119 T CB 2.181 71.013 68.868 -0.061 0.000 0.996 119 T HN 0.167 nan 8.240 nan 0.000 0.448 120 V N 3.706 123.608 119.914 -0.021 0.000 2.540 120 V HA 0.613 4.733 4.120 0.001 0.000 0.302 120 V C -0.312 175.708 176.094 -0.123 0.000 1.035 120 V CA -0.809 61.453 62.300 -0.062 0.000 0.873 120 V CB 1.818 33.598 31.823 -0.072 0.000 0.992 120 V HN 0.938 nan 8.190 nan 0.000 0.428 121 N N 2.600 121.191 118.700 -0.182 0.000 2.503 121 N HA 0.501 5.241 4.740 0.001 0.000 0.287 121 N C 0.189 175.586 175.510 -0.188 0.000 1.096 121 N CA 0.356 53.314 53.050 -0.153 0.000 0.936 121 N CB 1.844 40.267 38.487 -0.107 0.000 1.570 121 N HN 1.024 nan 8.380 nan 0.000 0.504 122 G N 1.335 110.033 108.800 -0.169 0.000 2.131 122 G HA2 -0.208 3.753 3.960 0.001 0.000 0.201 122 G HA3 -0.208 3.753 3.960 0.001 0.000 0.201 122 G C -0.084 174.715 174.900 -0.168 0.000 1.000 122 G CA 0.065 45.069 45.100 -0.160 0.000 0.680 122 G HN 0.826 nan 8.290 nan 0.000 0.514 123 V N -1.689 118.110 119.914 -0.191 0.000 2.546 123 V HA 0.729 4.850 4.120 0.001 0.000 0.284 123 V C -0.228 175.814 176.094 -0.087 0.000 1.050 123 V CA -1.145 61.039 62.300 -0.194 0.000 0.981 123 V CB 1.472 33.118 31.823 -0.295 0.000 0.990 123 V HN 0.049 nan 8.190 nan 0.000 0.474 124 P HA 0.028 nan 4.420 nan 0.000 0.225 124 P C 0.336 177.676 177.300 0.067 0.000 1.156 124 P CA 0.831 63.903 63.100 -0.047 0.000 0.787 124 P CB 0.536 32.178 31.700 -0.096 0.000 0.802 125 E N -0.103 120.072 120.200 -0.041 0.000 2.155 125 E HA 0.520 4.870 4.350 0.001 0.000 0.264 125 E C -0.504 176.009 176.600 -0.145 0.000 0.886 125 E CA -0.865 55.493 56.400 -0.070 0.000 0.752 125 E CB 1.621 31.212 29.700 -0.182 0.000 1.133 125 E HN 0.008 nan 8.360 nan 0.000 0.414 126 A N 2.803 125.303 122.820 -0.534 0.000 2.425 126 A HA 0.702 5.022 4.320 0.001 0.000 0.242 126 A C 0.572 177.825 177.584 -0.551 0.000 1.077 126 A CA 0.799 52.315 52.037 -0.867 0.000 0.781 126 A CB 0.471 18.700 19.000 -1.285 0.000 1.020 126 A HN 0.767 nan 8.150 nan 0.000 0.494 127 G N 0.496 108.786 108.800 -0.850 0.000 2.362 127 G HA2 0.256 4.217 3.960 0.001 0.000 0.288 127 G HA3 0.256 4.217 3.960 0.001 0.000 0.288 127 G C -1.472 173.122 174.900 -0.510 0.000 1.305 127 G CA -0.930 43.797 45.100 -0.622 0.000 0.910 127 G HN 0.771 nan 8.290 nan 0.000 0.518 128 N N 0.149 118.698 118.700 -0.253 0.000 2.419 128 N HA 0.608 5.348 4.740 0.001 0.000 0.264 128 N C -1.041 174.177 175.510 -0.485 0.000 1.031 128 N CA -0.029 52.907 53.050 -0.191 0.000 0.951 128 N CB 0.615 39.066 38.487 -0.059 0.000 1.101 128 N HN 0.386 nan 8.380 nan 0.000 0.488 129 Y N 1.152 121.207 120.300 -0.407 0.000 2.453 129 Y HA 0.385 4.935 4.550 0.001 0.000 0.326 129 Y C 0.548 176.051 175.900 -0.663 0.000 1.186 129 Y CA -0.388 57.467 58.100 -0.408 0.000 1.200 129 Y CB 1.152 39.542 38.460 -0.116 0.000 1.247 129 Y HN 0.389 nan 8.280 nan 0.000 0.482 130 H N 0.488 119.606 119.070 0.080 0.000 2.600 130 H HA 0.723 5.279 4.556 0.001 0.000 0.357 130 H C -0.965 174.347 175.328 -0.027 0.000 1.106 130 H CA -0.978 55.081 56.048 0.019 0.000 1.193 130 H CB 1.776 31.528 29.762 -0.016 0.000 1.594 130 H HN 0.746 nan 8.280 nan 0.000 0.526 131 A N 2.206 125.064 122.820 0.063 0.000 2.325 131 A HA 0.702 5.022 4.320 0.001 0.000 0.333 131 A C -0.157 177.452 177.584 0.042 0.000 1.155 131 A CA -0.457 51.530 52.037 -0.083 0.000 0.814 131 A CB 0.991 19.877 19.000 -0.190 0.000 1.206 131 A HN 0.790 nan 8.150 nan 0.000 0.482 132 S N 0.365 115.973 115.700 -0.153 0.000 2.615 132 S HA 0.741 5.211 4.470 0.001 0.000 0.269 132 S C -1.113 173.420 174.600 -0.111 0.000 1.161 132 S CA -0.619 57.562 58.200 -0.033 0.000 0.817 132 S CB 0.695 63.908 63.200 0.022 0.000 1.131 132 S HN 0.633 nan 8.310 nan 0.000 0.467 133 I N 1.814 122.441 120.570 0.094 0.000 2.406 133 I HA 0.422 4.592 4.170 0.001 0.000 0.290 133 I C -0.045 176.282 176.117 0.350 0.000 0.999 133 I CA -0.579 60.849 61.300 0.214 0.000 1.124 133 I CB 1.520 39.746 38.000 0.378 0.000 1.289 133 I HN 0.665 nan 8.210 nan 0.000 0.441 134 H N 4.055 123.155 119.070 0.049 0.000 2.496 134 H HA 0.149 4.706 4.556 0.001 0.000 0.342 134 H C 0.541 175.873 175.328 0.006 0.000 1.170 134 H CA -0.532 55.545 56.048 0.049 0.000 1.274 134 H CB 2.237 31.992 29.762 -0.012 0.000 1.538 134 H HN 0.652 nan 8.280 nan 0.000 0.542 135 E N 1.221 121.491 120.200 0.116 0.000 2.049 135 E HA -0.163 4.188 4.350 0.001 0.000 0.198 135 E C -0.058 176.465 176.600 -0.127 0.000 1.007 135 E CA 1.354 57.719 56.400 -0.058 0.000 0.809 135 E CB 0.316 30.038 29.700 0.038 0.000 0.749 135 E HN 0.301 nan 8.360 nan 0.000 0.450 136 K N -1.406 118.972 120.400 -0.038 0.000 2.185 136 K HA 0.322 4.642 4.320 0.001 0.000 0.240 136 K C 0.443 177.017 176.600 -0.044 0.000 0.983 136 K CA 0.018 56.274 56.287 -0.052 0.000 0.873 136 K CB 1.588 34.070 32.500 -0.030 0.000 1.118 136 K HN 0.123 nan 8.250 nan 0.000 0.441 137 G N 0.124 108.895 108.800 -0.049 0.000 3.453 137 G HA2 -0.066 3.894 3.960 0.001 0.000 0.263 137 G HA3 -0.066 3.894 3.960 0.001 0.000 0.263 137 G C -0.096 174.772 174.900 -0.053 0.000 1.060 137 G CA -0.076 44.999 45.100 -0.043 0.000 0.793 137 G HN 0.459 nan 8.290 nan 0.000 0.532 138 D N 1.715 122.082 120.400 -0.055 0.000 2.346 138 D HA 0.080 4.721 4.640 0.001 0.000 0.260 138 D C 1.364 177.595 176.300 -0.115 0.000 1.252 138 D CA -0.107 53.857 54.000 -0.059 0.000 0.895 138 D CB 1.443 42.218 40.800 -0.042 0.000 1.097 138 D HN 0.135 nan 8.370 nan 0.000 0.489 139 V N 1.806 121.635 119.914 -0.142 0.000 3.177 139 V HA 0.073 4.193 4.120 0.001 0.000 0.342 139 V C 1.755 177.742 176.094 -0.179 0.000 1.379 139 V CA 0.374 62.486 62.300 -0.314 0.000 1.191 139 V CB -0.472 31.039 31.823 -0.520 0.000 1.167 139 V HN 0.462 nan 8.190 nan 0.000 0.471 140 S N 1.163 116.821 115.700 -0.069 0.000 2.400 140 S HA -0.121 4.350 4.470 0.001 0.000 0.232 140 S C 1.398 175.994 174.600 -0.007 0.000 1.025 140 S CA 1.400 59.596 58.200 -0.007 0.000 0.993 140 S CB -0.458 62.739 63.200 -0.004 0.000 0.808 140 S HN 0.750 nan 8.310 nan 0.000 0.478 141 K N 1.229 121.595 120.400 -0.056 0.000 2.646 141 K HA 0.442 4.763 4.320 0.001 0.000 0.206 141 K C 0.977 177.523 176.600 -0.090 0.000 1.069 141 K CA 0.075 56.338 56.287 -0.041 0.000 1.067 141 K CB 0.696 33.177 32.500 -0.031 0.000 0.807 141 K HN 0.439 nan 8.250 nan 0.000 0.482 142 G N 0.993 109.659 108.800 -0.222 0.000 2.528 142 G HA2 -0.385 3.575 3.960 0.001 0.000 0.262 142 G HA3 -0.385 3.575 3.960 0.001 0.000 0.262 142 G C 0.914 175.607 174.900 -0.345 0.000 1.200 142 G CA 0.176 45.039 45.100 -0.396 0.000 0.951 142 G HN 0.172 nan 8.290 nan 0.000 0.566 143 V N -1.820 117.964 119.914 -0.217 0.000 2.490 143 V HA -0.032 4.088 4.120 0.001 0.000 0.250 143 V C 2.338 178.388 176.094 -0.073 0.000 1.061 143 V CA 2.912 65.110 62.300 -0.171 0.000 1.064 143 V CB -0.961 30.799 31.823 -0.105 0.000 0.670 143 V HN 0.754 nan 8.190 nan 0.000 0.461 144 E N 2.067 122.237 120.200 -0.050 0.000 2.097 144 E HA -0.203 4.148 4.350 0.001 0.000 0.196 144 E C 2.315 178.904 176.600 -0.019 0.000 1.000 144 E CA 2.067 58.457 56.400 -0.017 0.000 0.804 144 E CB -0.315 29.375 29.700 -0.016 0.000 0.740 144 E HN 0.877 nan 8.360 nan 0.000 0.454 145 S N 0.190 115.859 115.700 -0.052 0.000 2.607 145 S HA -0.052 4.418 4.470 0.001 0.000 0.224 145 S C 1.856 176.433 174.600 -0.039 0.000 0.969 145 S CA 0.993 59.166 58.200 -0.045 0.000 0.927 145 S CB -0.253 62.911 63.200 -0.061 0.000 0.772 145 S HN 0.299 nan 8.310 nan 0.000 0.533 146 T N -1.628 112.906 114.554 -0.032 0.000 3.148 146 T HA 0.480 4.831 4.350 0.001 0.000 0.253 146 T C 1.302 176.053 174.700 0.085 0.000 1.134 146 T CA 0.352 62.454 62.100 0.004 0.000 1.051 146 T CB -0.774 68.070 68.868 -0.041 0.000 0.959 146 T HN 1.035 nan 8.240 nan 0.000 0.525 147 G N 2.391 111.233 108.800 0.071 0.000 2.645 147 G HA2 -0.233 3.727 3.960 0.001 0.000 0.239 147 G HA3 -0.233 3.727 3.960 0.001 0.000 0.239 147 G C -0.337 174.578 174.900 0.026 0.000 1.331 147 G CA -0.276 44.852 45.100 0.047 0.000 0.890 147 G HN 0.975 nan 8.290 nan 0.000 0.572 148 K N -0.868 119.511 120.400 -0.035 0.000 2.180 148 K HA 0.608 4.928 4.320 0.001 0.000 0.251 148 K C 0.339 176.777 176.600 -0.270 0.000 1.014 148 K CA -0.701 55.505 56.287 -0.135 0.000 0.913 148 K CB 1.084 33.543 32.500 -0.069 0.000 1.008 148 K HN 0.587 nan 8.250 nan 0.000 0.490 149 V N 2.311 121.978 119.914 -0.410 0.000 2.599 149 V HA -0.088 4.032 4.120 0.001 0.000 0.300 149 V C 0.385 176.424 176.094 -0.091 0.000 1.034 149 V CA 0.198 62.250 62.300 -0.413 0.000 1.115 149 V CB 0.254 31.876 31.823 -0.336 0.000 0.934 149 V HN 0.979 nan 8.190 nan 0.000 0.485 150 W N 4.640 125.835 121.300 -0.176 0.000 2.792 150 W HA 0.267 4.927 4.660 0.001 0.000 0.262 150 W C 0.640 177.119 176.519 -0.067 0.000 1.212 150 W CA 0.405 57.695 57.345 -0.092 0.000 1.433 150 W CB 0.380 29.817 29.460 -0.037 0.000 1.004 150 W HN 0.691 nan 8.180 nan 0.000 0.608 151 H N 0.073 119.072 119.070 -0.118 0.000 3.042 151 H HA 0.326 4.883 4.556 0.001 0.000 0.345 151 H C -1.360 173.737 175.328 -0.386 0.000 1.052 151 H CA -0.875 54.942 56.048 -0.385 0.000 1.311 151 H CB 1.335 30.837 29.762 -0.433 0.000 1.810 151 H HN -0.185 nan 8.280 nan 0.000 0.505 152 K N 5.025 124.869 120.400 -0.927 0.000 2.182 152 K HA 0.372 4.692 4.320 0.001 0.000 0.262 152 K C -1.313 174.808 176.600 -0.799 0.000 0.957 152 K CA -0.696 55.217 56.287 -0.625 0.000 0.842 152 K CB 0.831 33.100 32.500 -0.386 0.000 1.099 152 K HN 0.365 nan 8.250 nan 0.000 0.438 153 F N 3.118 122.892 119.950 -0.293 0.000 2.410 153 F HA 0.161 4.688 4.527 0.000 0.000 0.349 153 F C 1.084 176.815 175.800 -0.115 0.000 1.117 153 F CA -0.418 57.469 58.000 -0.187 0.000 1.104 153 F CB 1.443 40.364 39.000 -0.132 0.000 1.122 153 F HN 0.655 nan 8.300 nan 0.000 0.483 154 D N 1.557 121.994 120.400 0.061 0.000 2.194 154 D HA -0.085 4.555 4.640 0.001 0.000 0.204 154 D C 0.185 176.547 176.300 0.103 0.000 0.964 154 D CA 0.895 54.922 54.000 0.045 0.000 0.846 154 D CB 0.035 40.835 40.800 0.001 0.000 0.962 154 D HN 0.608 nan 8.370 nan 0.000 0.490 155 E N 2.276 122.548 120.200 0.120 0.000 2.328 155 E HA 0.135 4.485 4.350 0.001 0.000 0.265 155 E C -2.204 174.460 176.600 0.106 0.000 1.057 155 E CA -1.263 55.200 56.400 0.106 0.000 0.916 155 E CB 0.564 30.321 29.700 0.095 0.000 0.993 155 E HN 0.100 nan 8.360 nan 0.000 0.446 156 P HA 0.085 nan 4.420 nan 0.000 0.272 156 P C -0.523 176.791 177.300 0.023 0.000 1.240 156 P CA -0.071 63.054 63.100 0.043 0.000 0.791 156 P CB 0.638 32.367 31.700 0.049 0.000 0.978 157 I N 1.228 121.789 120.570 -0.016 0.000 2.330 157 I HA 0.184 4.354 4.170 0.001 0.000 0.286 157 I C 0.403 176.559 176.117 0.065 0.000 1.025 157 I CA -0.405 60.919 61.300 0.040 0.000 1.197 157 I CB 0.635 38.664 38.000 0.048 0.000 1.358 157 I HN 0.203 nan 8.210 nan 0.000 0.467 158 E N 5.593 125.859 120.200 0.110 0.000 2.217 158 E HA 0.193 4.544 4.350 0.001 0.000 0.279 158 E C -0.930 175.711 176.600 0.068 0.000 1.068 158 E CA -0.251 56.261 56.400 0.187 0.000 0.882 158 E CB 0.850 30.765 29.700 0.359 0.000 1.039 158 E HN 0.542 nan 8.360 nan 0.000 0.418 159 C N 4.710 123.856 119.300 -0.256 0.000 2.492 159 C HA 0.316 4.776 4.460 0.001 0.000 0.284 159 C C 0.079 174.709 174.990 -0.601 0.000 1.082 159 C CA -0.591 58.268 59.018 -0.265 0.000 1.555 159 C CB -1.336 26.291 27.740 -0.188 0.000 1.798 159 C HN 0.803 nan 8.230 nan 0.000 0.413 160 F N 0.044 120.031 119.950 0.061 0.000 2.798 160 F HA 0.220 4.748 4.527 0.001 0.000 0.328 160 F C 1.058 176.970 175.800 0.186 0.000 1.098 160 F CA -0.346 57.681 58.000 0.044 0.000 1.172 160 F CB -0.038 38.961 39.000 -0.003 0.000 1.072 160 F HN 0.387 nan 8.300 nan 0.000 0.555 161 N N 2.005 120.878 118.700 0.287 0.000 2.503 161 N HA 0.018 4.758 4.740 0.001 0.000 0.267 161 N C -0.009 175.606 175.510 0.174 0.000 1.214 161 N CA -0.099 53.074 53.050 0.204 0.000 0.959 161 N CB 0.745 39.304 38.487 0.119 0.000 1.142 161 N HN 0.280 nan 8.380 nan 0.000 0.455 162 E N 0.292 120.543 120.200 0.085 0.000 2.344 162 E HA 0.012 4.362 4.350 0.001 0.000 0.270 162 E C -0.388 176.174 176.600 -0.063 0.000 1.021 162 E CA -0.136 56.242 56.400 -0.038 0.000 0.887 162 E CB 0.638 30.317 29.700 -0.036 0.000 0.997 162 E HN 0.410 nan 8.360 nan 0.000 0.429 163 S N 2.768 118.386 115.700 -0.137 0.000 2.565 163 S HA -0.005 4.465 4.470 0.001 0.000 0.274 163 S C 0.676 175.223 174.600 -0.089 0.000 1.309 163 S CA -0.401 57.734 58.200 -0.108 0.000 1.043 163 S CB 0.814 63.928 63.200 -0.143 0.000 0.939 163 S HN 0.662 nan 8.310 nan 0.000 0.504 164 D N 4.088 124.449 120.400 -0.065 0.000 2.319 164 D HA -0.001 4.639 4.640 0.001 0.000 0.230 164 D C 1.070 177.336 176.300 -0.057 0.000 1.094 164 D CA 0.224 54.193 54.000 -0.052 0.000 0.856 164 D CB -0.050 40.727 40.800 -0.038 0.000 0.915 164 D HN 0.536 nan 8.370 nan 0.000 0.517 165 L N -0.672 120.507 121.223 -0.073 0.000 2.609 165 L HA 0.392 4.732 4.340 0.001 0.000 0.230 165 L C 1.003 177.827 176.870 -0.077 0.000 1.087 165 L CA 0.123 54.921 54.840 -0.071 0.000 0.874 165 L CB 0.775 42.787 42.059 -0.078 0.000 1.114 165 L HN 0.114 nan 8.230 nan 0.000 0.488 166 G N -0.447 108.296 108.800 -0.096 0.000 2.750 166 G HA2 0.193 4.153 3.960 0.001 0.000 0.298 166 G HA3 0.193 4.153 3.960 0.001 0.000 0.298 166 G C -0.312 174.509 174.900 -0.133 0.000 1.412 166 G CA -0.475 44.563 45.100 -0.104 0.000 1.078 166 G HN -0.221 nan 8.290 nan 0.000 0.573 167 K N 1.004 121.339 120.400 -0.108 0.000 2.281 167 K HA -0.028 4.293 4.320 0.001 0.000 0.203 167 K C 1.339 177.838 176.600 -0.169 0.000 1.046 167 K CA 1.724 57.944 56.287 -0.113 0.000 0.938 167 K CB 0.163 32.620 32.500 -0.071 0.000 0.737 167 K HN 0.403 nan 8.250 nan 0.000 0.458 168 N N -0.059 118.529 118.700 -0.187 0.000 2.203 168 N HA 0.123 4.863 4.740 0.001 0.000 0.207 168 N C -0.438 174.820 175.510 -0.419 0.000 1.130 168 N CA 0.065 52.971 53.050 -0.240 0.000 0.861 168 N CB 0.577 38.994 38.487 -0.116 0.000 1.005 168 N HN 0.129 nan 8.380 nan 0.000 0.507 169 L N -0.101 120.851 121.223 -0.452 0.000 2.331 169 L HA 0.484 4.825 4.340 0.001 0.000 0.268 169 L C -0.631 175.799 176.870 -0.734 0.000 1.015 169 L CA -0.956 53.600 54.840 -0.473 0.000 0.807 169 L CB 0.776 42.696 42.059 -0.233 0.000 1.293 169 L HN -0.064 nan 8.230 nan 0.000 0.451 170 Y N -0.784 119.456 120.300 -0.100 0.000 2.562 170 Y HA 0.600 5.151 4.550 0.001 0.000 0.343 170 Y C 0.200 176.019 175.900 -0.134 0.000 1.025 170 Y CA -0.682 57.358 58.100 -0.100 0.000 1.082 170 Y CB 2.273 40.664 38.460 -0.114 0.000 1.264 170 Y HN 0.574 nan 8.280 nan 0.000 0.478 171 S N -0.146 115.585 115.700 0.052 0.000 2.627 171 S HA 0.988 5.458 4.470 0.001 0.000 0.283 171 S C -0.665 173.933 174.600 -0.003 0.000 1.127 171 S CA -0.504 57.682 58.200 -0.023 0.000 0.863 171 S CB 2.173 65.356 63.200 -0.029 0.000 1.121 171 S HN 1.200 nan 8.310 nan 0.000 0.479 172 G N 0.152 108.939 108.800 -0.023 0.000 2.646 172 G HA2 0.697 4.658 3.960 0.001 0.000 0.291 172 G HA3 0.697 4.658 3.960 0.001 0.000 0.291 172 G C -2.092 172.816 174.900 0.013 0.000 1.445 172 G CA -1.037 44.069 45.100 0.010 0.000 0.814 172 G HN 0.991 nan 8.290 nan 0.000 0.495 173 K N -1.087 119.336 120.400 0.039 0.000 2.527 173 K HA 0.832 5.152 4.320 0.001 0.000 0.260 173 K C -1.554 175.085 176.600 0.066 0.000 0.937 173 K CA -0.872 55.439 56.287 0.041 0.000 0.826 173 K CB 2.407 34.929 32.500 0.037 0.000 1.359 173 K HN 0.715 nan 8.250 nan 0.000 0.434 174 T N 0.982 115.581 114.554 0.075 0.000 2.802 174 T HA 0.555 4.906 4.350 0.001 0.000 0.311 174 T C -2.184 172.614 174.700 0.164 0.000 1.405 174 T CA -0.670 61.493 62.100 0.105 0.000 1.016 174 T CB 1.092 69.997 68.868 0.062 0.000 1.352 174 T HN 0.507 nan 8.240 nan 0.000 0.498 175 F N 3.905 123.874 119.950 0.032 0.000 2.507 175 F HA 0.779 5.306 4.527 0.001 0.000 0.328 175 F C -1.503 174.341 175.800 0.074 0.000 1.136 175 F CA -0.788 57.244 58.000 0.054 0.000 0.930 175 F CB 0.795 39.836 39.000 0.069 0.000 1.166 175 F HN 0.502 nan 8.300 nan 0.000 0.436 176 L N 4.035 124.982 121.223 -0.459 0.000 2.256 176 L HA 0.811 5.151 4.340 0.001 0.000 0.261 176 L C -0.484 176.252 176.870 -0.223 0.000 1.022 176 L CA -1.016 53.667 54.840 -0.262 0.000 0.828 176 L CB 2.240 44.097 42.059 -0.335 0.000 1.374 176 L HN 0.654 nan 8.230 nan 0.000 0.436 177 S N -0.281 115.463 115.700 0.074 0.000 2.607 177 S HA 0.964 5.435 4.470 0.001 0.000 0.273 177 S C -1.164 173.620 174.600 0.308 0.000 1.148 177 S CA -0.482 57.847 58.200 0.215 0.000 0.833 177 S CB 2.387 65.657 63.200 0.118 0.000 1.130 177 S HN 1.000 nan 8.310 nan 0.000 0.470 178 A N 1.166 124.166 122.820 0.300 0.000 2.604 178 A HA 0.834 5.154 4.320 0.001 0.000 0.295 178 A C -3.106 174.501 177.584 0.038 0.000 1.067 178 A CA -1.477 50.635 52.037 0.125 0.000 0.683 178 A CB 1.546 20.522 19.000 -0.040 0.000 1.281 178 A HN 0.628 nan 8.150 nan 0.000 0.407 179 P HA 0.415 nan 4.420 nan 0.000 0.220 179 P C -1.059 176.179 177.300 -0.104 0.000 1.806 179 P CA 0.316 63.385 63.100 -0.051 0.000 0.976 179 P CB -0.544 31.134 31.700 -0.037 0.000 1.952 180 L N 2.066 123.231 121.223 -0.097 0.000 2.434 180 L HA 0.607 4.947 4.340 0.001 0.000 0.260 180 L C -2.612 174.169 176.870 -0.149 0.000 0.983 180 L CA -2.576 52.181 54.840 -0.139 0.000 0.820 180 L CB 3.540 45.529 42.059 -0.115 0.000 1.361 180 L HN -0.089 nan 8.230 nan 0.000 0.410 181 P HA 0.249 nan 4.420 nan 0.000 0.287 181 P C -0.029 177.068 177.300 -0.339 0.000 1.279 181 P CA -0.448 62.459 63.100 -0.322 0.000 0.867 181 P CB 1.761 33.178 31.700 -0.471 0.000 1.127 182 T N 0.135 114.592 114.554 -0.163 0.000 2.759 182 T HA -0.108 4.242 4.350 0.001 0.000 0.269 182 T C 1.450 176.127 174.700 -0.038 0.000 1.042 182 T CA 1.543 63.595 62.100 -0.079 0.000 1.140 182 T CB -0.615 68.244 68.868 -0.016 0.000 0.864 182 T HN 0.609 nan 8.240 nan 0.000 0.455 183 W N 1.506 122.815 121.300 0.014 0.000 2.468 183 W HA -0.052 4.608 4.660 0.000 0.000 0.262 183 W C 1.218 177.742 176.519 0.009 0.000 1.241 183 W CA 0.423 57.773 57.345 0.008 0.000 1.232 183 W CB -0.754 28.712 29.460 0.009 0.000 1.124 183 W HN 0.349 nan 8.180 nan 0.000 0.597 184 Q N 0.612 120.153 119.800 -0.432 0.000 2.398 184 Q HA 0.080 4.420 4.340 0.001 0.000 0.204 184 Q C 2.369 178.209 176.000 -0.267 0.000 0.932 184 Q CA 0.608 56.205 55.803 -0.343 0.000 0.916 184 Q CB 0.201 28.675 28.738 -0.440 0.000 1.024 184 Q HN 0.421 nan 8.270 nan 0.000 0.504 185 L N 0.642 121.776 121.223 -0.150 0.000 2.253 185 L HA 0.159 4.499 4.340 0.001 0.000 0.205 185 L C 1.301 178.137 176.870 -0.057 0.000 1.078 185 L CA -0.107 54.684 54.840 -0.081 0.000 0.805 185 L CB -0.132 41.974 42.059 0.080 0.000 0.963 185 L HN 0.188 nan 8.230 nan 0.000 0.459 186 I N -0.731 119.829 120.570 -0.017 0.000 2.775 186 I HA 0.255 4.426 4.170 0.001 0.000 0.290 186 I C 1.247 177.351 176.117 -0.022 0.000 1.203 186 I CA 0.625 61.929 61.300 0.007 0.000 1.433 186 I CB 0.127 38.150 38.000 0.038 0.000 1.354 186 I HN 0.335 nan 8.210 nan 0.000 0.579 187 G N 4.374 113.169 108.800 -0.008 0.000 2.225 187 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 187 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 187 G C 0.567 175.438 174.900 -0.049 0.000 0.988 187 G CA 0.141 45.228 45.100 -0.022 0.000 0.625 187 G HN 0.785 nan 8.290 nan 0.000 0.527 188 R N 0.485 120.941 120.500 -0.074 0.000 2.527 188 R HA 0.646 4.986 4.340 0.001 0.000 0.243 188 R C 0.506 176.807 176.300 0.002 0.000 1.206 188 R CA 0.232 56.276 56.100 -0.095 0.000 1.134 188 R CB 0.656 30.821 30.300 -0.225 0.000 1.347 188 R HN 0.509 nan 8.270 nan 0.000 0.580 189 S N -0.038 115.675 115.700 0.022 0.000 2.501 189 S HA 0.444 4.915 4.470 0.001 0.000 0.301 189 S C -0.847 173.823 174.600 0.117 0.000 1.096 189 S CA -0.782 57.448 58.200 0.050 0.000 1.063 189 S CB 1.092 64.261 63.200 -0.051 0.000 1.042 189 S HN 0.446 nan 8.310 nan 0.000 0.494 190 F N 2.745 122.715 119.950 0.034 0.000 2.415 190 F HA 0.659 5.187 4.527 0.000 0.000 0.348 190 F C -0.851 174.936 175.800 -0.022 0.000 1.119 190 F CA -0.521 57.521 58.000 0.071 0.000 1.069 190 F CB 1.164 40.226 39.000 0.104 0.000 1.124 190 F HN 0.506 nan 8.300 nan 0.000 0.472 191 V N 7.430 127.132 119.914 -0.352 0.000 2.588 191 V HA 0.479 4.599 4.120 0.001 0.000 0.304 191 V C -0.284 175.602 176.094 -0.347 0.000 1.042 191 V CA -0.846 61.271 62.300 -0.304 0.000 0.877 191 V CB 1.891 33.446 31.823 -0.446 0.000 0.996 191 V HN 0.579 nan 8.190 nan 0.000 0.425 192 I N 4.001 124.321 120.570 -0.416 0.000 2.465 192 I HA 0.727 4.897 4.170 0.001 0.000 0.291 192 I C -0.096 175.723 176.117 -0.496 0.000 1.014 192 I CA -0.089 60.917 61.300 -0.489 0.000 1.093 192 I CB 2.258 39.815 38.000 -0.740 0.000 1.267 192 I HN 0.829 nan 8.210 nan 0.000 0.431 193 S N 5.484 121.112 115.700 -0.120 0.000 2.638 193 S HA 0.735 5.205 4.470 0.001 0.000 0.274 193 S C -1.103 173.559 174.600 0.104 0.000 1.157 193 S CA -0.886 57.339 58.200 0.040 0.000 0.826 193 S CB 2.857 66.068 63.200 0.018 0.000 1.139 193 S HN 0.658 nan 8.310 nan 0.000 0.474 194 K N 0.238 120.667 120.400 0.048 0.000 2.542 194 K HA 0.482 4.803 4.320 0.001 0.000 0.259 194 K C -0.991 175.577 176.600 -0.054 0.000 0.932 194 K CA -0.385 55.811 56.287 -0.150 0.000 0.820 194 K CB 2.243 34.278 32.500 -0.775 0.000 1.345 194 K HN 0.772 nan 8.250 nan 0.000 0.432 195 S N 3.481 119.147 115.700 -0.056 0.000 2.549 195 S HA 0.189 4.660 4.470 0.001 0.000 0.286 195 S C 0.182 174.741 174.600 -0.068 0.000 1.314 195 S CA -0.500 57.679 58.200 -0.034 0.000 1.062 195 S CB 0.029 63.204 63.200 -0.042 0.000 0.865 195 S HN 0.463 nan 8.310 nan 0.000 0.498 196 L N 5.371 126.582 121.223 -0.019 0.000 2.453 196 L HA 0.130 4.470 4.340 0.001 0.000 0.272 196 L C 1.534 178.320 176.870 -0.139 0.000 1.182 196 L CA -0.597 54.215 54.840 -0.047 0.000 0.858 196 L CB 0.254 42.344 42.059 0.052 0.000 1.120 196 L HN 0.705 nan 8.230 nan 0.000 0.474 197 N N 0.875 119.406 118.700 -0.283 0.000 2.188 197 N HA -0.106 4.634 4.740 0.001 0.000 0.184 197 N C 0.310 175.428 175.510 -0.654 0.000 1.018 197 N CA 1.277 54.003 53.050 -0.540 0.000 0.858 197 N CB 0.025 38.011 38.487 -0.835 0.000 0.989 197 N HN 0.503 nan 8.380 nan 0.000 0.426 198 H N -0.524 118.557 119.070 0.018 0.000 2.380 198 H HA 0.221 4.777 4.556 0.001 0.000 0.231 198 H C -1.670 173.687 175.328 0.049 0.000 1.415 198 H CA -1.477 54.589 56.048 0.029 0.000 1.433 198 H CB 1.217 30.995 29.762 0.027 0.000 1.544 198 H HN 0.156 nan 8.280 nan 0.000 0.503 199 P HA -0.160 nan 4.420 nan 0.000 0.221 199 P C 0.679 178.040 177.300 0.102 0.000 1.145 199 P CA 0.988 64.150 63.100 0.102 0.000 0.795 199 P CB 0.613 32.356 31.700 0.072 0.000 0.775 200 E N 0.559 120.820 120.200 0.101 0.000 2.110 200 E HA -0.135 4.215 4.350 0.001 0.000 0.193 200 E C 1.634 178.281 176.600 0.078 0.000 0.988 200 E CA 0.984 57.431 56.400 0.078 0.000 0.804 200 E CB -1.091 28.651 29.700 0.069 0.000 0.745 200 E HN 0.339 nan 8.360 nan 0.000 0.458 201 N N 1.086 119.845 118.700 0.098 0.000 2.521 201 N HA -0.046 4.694 4.740 0.001 0.000 0.188 201 N C -0.291 175.278 175.510 0.098 0.000 1.146 201 N CA 0.448 53.551 53.050 0.087 0.000 0.893 201 N CB 0.243 38.784 38.487 0.091 0.000 0.975 201 N HN 0.148 nan 8.380 nan 0.000 0.451 202 E N 1.417 121.682 120.200 0.109 0.000 2.035 202 E HA 0.146 4.496 4.350 0.001 0.000 0.271 202 E C -1.387 175.257 176.600 0.073 0.000 0.953 202 E CA -1.867 54.602 56.400 0.114 0.000 0.777 202 E CB 1.514 31.310 29.700 0.161 0.000 1.104 202 E HN 0.152 nan 8.360 nan 0.000 0.408 203 P HA -0.096 nan 4.420 nan 0.000 0.222 203 P C 0.856 178.169 177.300 0.021 0.000 1.147 203 P CA 0.716 63.836 63.100 0.033 0.000 0.790 203 P CB 0.459 32.174 31.700 0.025 0.000 0.780 204 S N -0.176 115.532 115.700 0.014 0.000 2.500 204 S HA -0.055 4.415 4.470 0.001 0.000 0.239 204 S C 1.254 175.862 174.600 0.013 0.000 0.989 204 S CA 1.058 59.252 58.200 -0.009 0.000 0.951 204 S CB -0.826 62.337 63.200 -0.061 0.000 0.759 204 S HN 0.186 nan 8.310 nan 0.000 0.523 205 S N -0.662 115.059 115.700 0.034 0.000 3.146 205 S HA -0.142 4.328 4.470 0.001 0.000 0.285 205 S C 0.404 175.034 174.600 0.050 0.000 1.293 205 S CA 0.602 58.826 58.200 0.040 0.000 1.137 205 S CB -1.766 61.449 63.200 0.026 0.000 1.357 205 S HN 0.385 nan 8.310 nan 0.000 0.678 206 V N 1.754 121.707 119.914 0.065 0.000 2.881 206 V HA 0.228 4.348 4.120 0.001 0.000 0.303 206 V C 1.320 177.487 176.094 0.123 0.000 1.070 206 V CA 0.009 62.364 62.300 0.093 0.000 1.074 206 V CB 1.132 33.026 31.823 0.118 0.000 1.012 206 V HN 0.159 nan 8.190 nan 0.000 0.482 207 K N 0.825 121.292 120.400 0.112 0.000 2.367 207 K HA 0.299 4.619 4.320 0.001 0.000 0.195 207 K C -0.084 176.583 176.600 0.112 0.000 1.060 207 K CA 0.221 56.565 56.287 0.095 0.000 1.022 207 K CB 0.432 32.966 32.500 0.056 0.000 0.894 207 K HN 0.651 nan 8.250 nan 0.000 0.540 208 D N -0.034 120.457 120.400 0.152 0.000 2.457 208 D HA 0.108 4.748 4.640 0.001 0.000 0.240 208 D C -1.142 175.307 176.300 0.249 0.000 1.041 208 D CA -0.578 53.515 54.000 0.155 0.000 0.861 208 D CB 1.855 42.718 40.800 0.105 0.000 1.394 208 D HN -0.116 nan 8.370 nan 0.000 0.473 209 Y N 1.769 122.082 120.300 0.023 0.000 2.404 209 Y HA 0.309 4.859 4.550 0.001 0.000 0.344 209 Y C -0.450 175.505 175.900 0.092 0.000 0.970 209 Y CA -0.387 57.622 58.100 -0.152 0.000 1.180 209 Y CB 0.516 38.825 38.460 -0.252 0.000 1.138 209 Y HN 0.242 nan 8.280 nan 0.000 0.510 210 S N 6.051 121.674 115.700 -0.130 0.000 2.570 210 S HA 0.827 5.297 4.470 0.001 0.000 0.286 210 S C -1.258 173.372 174.600 0.050 0.000 1.099 210 S CA -0.802 57.369 58.200 -0.048 0.000 0.913 210 S CB 1.425 64.616 63.200 -0.014 0.000 1.085 210 S HN 0.632 nan 8.310 nan 0.000 0.480 211 F N 0.600 120.534 119.950 -0.027 0.000 2.569 211 F HA 0.883 5.411 4.527 0.001 0.000 0.312 211 F C -0.943 174.928 175.800 0.119 0.000 1.109 211 F CA -1.274 56.755 58.000 0.047 0.000 0.919 211 F CB 1.215 40.216 39.000 0.002 0.000 1.211 211 F HN 0.818 nan 8.300 nan 0.000 0.446 212 L N 0.463 121.886 121.223 0.333 0.000 2.630 212 L HA 1.160 5.500 4.340 0.001 0.000 0.258 212 L C -0.794 176.275 176.870 0.332 0.000 1.072 212 L CA -1.075 53.896 54.840 0.218 0.000 0.885 212 L CB 2.021 44.079 42.059 -0.002 0.000 1.502 212 L HN 1.049 nan 8.230 nan 0.000 0.406 213 G N -0.195 108.743 108.800 0.230 0.000 2.646 213 G HA2 0.545 4.505 3.960 0.001 0.000 0.291 213 G HA3 0.545 4.505 3.960 0.001 0.000 0.291 213 G C -1.568 173.422 174.900 0.150 0.000 1.445 213 G CA -0.697 44.537 45.100 0.222 0.000 0.814 213 G HN 0.511 nan 8.290 nan 0.000 0.495 214 V N 1.189 121.175 119.914 0.120 0.000 2.614 214 V HA 0.236 4.356 4.120 0.001 0.000 0.291 214 V C 0.689 176.839 176.094 0.094 0.000 1.049 214 V CA -0.203 62.147 62.300 0.083 0.000 1.038 214 V CB 1.214 33.074 31.823 0.061 0.000 0.980 214 V HN 0.522 nan 8.190 nan 0.000 0.481 215 I N 4.452 125.078 120.570 0.094 0.000 2.436 215 I HA 0.410 4.581 4.170 0.001 0.000 0.289 215 I C 0.618 176.771 176.117 0.061 0.000 1.083 215 I CA 0.433 61.788 61.300 0.092 0.000 1.372 215 I CB 0.657 38.729 38.000 0.120 0.000 1.408 215 I HN 0.744 nan 8.210 nan 0.000 0.516 216 A N 7.441 130.296 122.820 0.058 0.000 2.340 216 A HA 0.652 4.972 4.320 0.001 0.000 0.331 216 A C -0.074 177.541 177.584 0.051 0.000 1.140 216 A CA -0.827 51.240 52.037 0.051 0.000 0.801 216 A CB 0.924 19.956 19.000 0.053 0.000 1.234 216 A HN 0.690 nan 8.150 nan 0.000 0.469 217 R N 0.714 121.238 120.500 0.041 0.000 2.590 217 R HA 0.396 4.737 4.340 0.001 0.000 0.274 217 R C 0.019 176.340 176.300 0.034 0.000 1.061 217 R CA 0.323 56.443 56.100 0.033 0.000 1.081 217 R CB 0.713 31.026 30.300 0.023 0.000 0.984 217 R HN 0.656 nan 8.270 nan 0.000 0.448 218 S N 0.160 115.873 115.700 0.022 0.000 2.618 218 S HA 0.486 4.957 4.470 0.001 0.000 0.277 218 S C 0.369 174.915 174.600 -0.089 0.000 1.138 218 S CA -0.176 58.028 58.200 0.007 0.000 0.844 218 S CB 1.898 65.164 63.200 0.109 0.000 1.127 218 S HN 0.628 nan 8.310 nan 0.000 0.474 219 A N 1.281 124.020 122.820 -0.135 0.000 2.067 219 A HA 0.429 4.749 4.320 0.001 0.000 0.217 219 A C 1.679 179.034 177.584 -0.382 0.000 1.156 219 A CA 1.191 53.111 52.037 -0.195 0.000 0.683 219 A CB -1.322 17.587 19.000 -0.151 0.000 0.808 219 A HN 2.192 nan 8.150 nan 0.000 0.455 220 G N -1.790 106.615 108.800 -0.659 0.000 2.162 220 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 220 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 220 G C 0.253 174.298 174.900 -1.426 0.000 0.976 220 G CA 0.269 44.509 45.100 -1.434 0.000 0.655 220 G HN 0.883 nan 8.290 nan 0.000 0.533 221 V N 1.564 121.030 119.914 -0.747 0.000 2.153 221 V HA 0.522 4.642 4.120 0.001 0.000 0.250 221 V C 0.514 176.467 176.094 -0.236 0.000 1.334 221 V CA 0.186 62.223 62.300 -0.438 0.000 1.249 221 V CB -1.304 30.391 31.823 -0.214 0.000 1.371 221 V HN 0.511 nan 8.190 nan 0.000 0.498 222 W N 0.000 121.291 121.300 -0.015 0.000 2.388 222 W HA 0.000 4.660 4.660 0.000 0.000 0.303 222 W CA 0.000 57.339 57.345 -0.009 0.000 1.226 222 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 222 W HN 0.000 nan 8.180 nan 0.000 0.535