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 3pd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 T N 2.489 117.058 114.554 0.025 0.000 2.901 2 T HA 0.149 4.499 4.350 0.001 0.000 0.301 2 T C -0.023 174.685 174.700 0.013 0.000 1.012 2 T CA -0.371 61.756 62.100 0.046 0.000 1.135 2 T CB 0.841 69.729 68.868 0.033 0.000 0.936 2 T HN 0.273 nan 8.240 nan 0.000 0.539 3 V N 4.612 124.539 119.914 0.022 0.000 2.432 3 V HA 0.124 4.244 4.120 0.001 0.000 0.271 3 V C 0.436 176.533 176.094 0.005 0.000 1.046 3 V CA -0.623 61.621 62.300 -0.094 0.000 0.945 3 V CB 1.030 32.611 31.823 -0.403 0.000 0.992 3 V HN 0.687 nan 8.190 nan 0.000 0.471 4 V N 6.763 126.659 119.914 -0.030 0.000 2.415 4 V HA 0.137 4.258 4.120 0.001 0.000 0.267 4 V C 0.222 176.307 176.094 -0.015 0.000 1.042 4 V CA -0.097 62.201 62.300 -0.003 0.000 1.000 4 V CB 1.086 32.898 31.823 -0.018 0.000 1.015 4 V HN 0.610 nan 8.190 nan 0.000 0.478 5 V N 4.710 124.645 119.914 0.035 0.000 2.350 5 V HA 0.315 4.436 4.120 0.001 0.000 0.276 5 V C 0.483 176.567 176.094 -0.016 0.000 1.028 5 V CA -0.186 62.121 62.300 0.012 0.000 0.860 5 V CB 1.701 33.572 31.823 0.079 0.000 0.990 5 V HN 0.902 nan 8.190 nan 0.000 0.453 6 T N 3.930 118.453 114.554 -0.052 0.000 2.882 6 T HA 0.617 4.967 4.350 0.001 0.000 0.287 6 T C -0.209 174.433 174.700 -0.097 0.000 0.992 6 T CA 0.108 62.164 62.100 -0.073 0.000 1.076 6 T CB 1.284 70.108 68.868 -0.074 0.000 0.961 6 T HN 0.909 nan 8.240 nan 0.000 0.490 7 T N 3.407 117.883 114.554 -0.131 0.000 2.686 7 T HA 0.653 5.003 4.350 0.001 0.000 0.302 7 T C -1.781 172.793 174.700 -0.211 0.000 1.355 7 T CA -0.672 61.331 62.100 -0.163 0.000 1.003 7 T CB 1.141 69.914 68.868 -0.158 0.000 1.530 7 T HN 0.704 nan 8.240 nan 0.000 0.496 8 I N 1.285 121.713 120.570 -0.237 0.000 2.865 8 I HA 0.568 4.738 4.170 0.001 0.000 0.302 8 I C -1.269 174.723 176.117 -0.207 0.000 1.140 8 I CA -1.392 59.751 61.300 -0.263 0.000 1.021 8 I CB 1.781 39.527 38.000 -0.423 0.000 1.233 8 I HN 0.592 nan 8.210 nan 0.000 0.427 9 L N 5.707 126.828 121.223 -0.170 0.000 2.342 9 L HA 0.377 4.718 4.340 0.001 0.000 0.285 9 L C -0.699 176.134 176.870 -0.062 0.000 1.095 9 L CA 0.281 55.053 54.840 -0.114 0.000 0.843 9 L CB 0.056 42.063 42.059 -0.086 0.000 1.201 9 L HN 0.481 nan 8.230 nan 0.000 0.445 10 E N 1.985 122.165 120.200 -0.033 0.000 2.311 10 E HA 0.330 4.680 4.350 0.001 0.000 0.281 10 E C -1.370 175.249 176.600 0.033 0.000 0.905 10 E CA -0.363 56.059 56.400 0.036 0.000 0.778 10 E CB 1.748 31.495 29.700 0.079 0.000 1.240 10 E HN 0.330 nan 8.360 nan 0.000 0.410 11 S N 5.184 120.856 115.700 -0.047 0.000 2.562 11 S HA 0.452 4.922 4.470 0.001 0.000 0.275 11 S C -2.092 172.095 174.600 -0.688 0.000 1.281 11 S CA -1.055 56.960 58.200 -0.308 0.000 1.045 11 S CB 1.230 64.301 63.200 -0.214 0.000 0.962 11 S HN 0.461 nan 8.310 nan 0.000 0.503 12 P HA 0.276 nan 4.420 nan 0.000 0.250 12 P C -0.358 176.423 177.300 -0.864 0.000 1.808 12 P CA -0.229 62.250 63.100 -1.034 0.000 1.117 12 P CB -0.125 30.816 31.700 -1.264 0.000 1.602 13 Y N -0.185 119.859 120.300 -0.425 0.000 2.153 13 Y HA 0.050 4.601 4.550 0.001 0.000 0.289 13 Y C 1.367 177.097 175.900 -0.284 0.000 1.119 13 Y CA 0.963 58.920 58.100 -0.237 0.000 1.116 13 Y CB -0.025 38.380 38.460 -0.092 0.000 1.004 13 Y HN -0.232 nan 8.280 nan 0.000 0.501 14 V N 1.672 121.541 119.914 -0.076 0.000 2.524 14 V HA 0.367 4.487 4.120 0.001 0.000 0.297 14 V C -0.677 175.347 176.094 -0.117 0.000 1.035 14 V CA -0.767 61.453 62.300 -0.133 0.000 0.867 14 V CB 1.480 33.209 31.823 -0.156 0.000 1.004 14 V HN 0.135 nan 8.190 nan 0.000 0.426 15 M N 4.553 124.104 119.600 -0.080 0.000 2.501 15 M HA 0.612 5.093 4.480 0.001 0.000 0.293 15 M C -0.711 175.642 176.300 0.088 0.000 1.192 15 M CA -0.578 54.710 55.300 -0.020 0.000 0.886 15 M CB 2.694 35.263 32.600 -0.052 0.000 1.710 15 M HN 0.399 nan 8.290 nan 0.000 0.457 16 M N 1.966 121.601 119.600 0.058 0.000 2.238 16 M HA 0.255 4.736 4.480 0.001 0.000 0.347 16 M C -0.104 176.221 176.300 0.041 0.000 1.173 16 M CA 0.172 55.462 55.300 -0.017 0.000 1.147 16 M CB 0.439 32.808 32.600 -0.385 0.000 1.547 16 M HN 0.498 nan 8.290 nan 0.000 0.455 17 K N 1.815 122.273 120.400 0.097 0.000 2.258 17 K HA 0.059 4.379 4.320 0.001 0.000 0.264 17 K C 0.882 177.627 176.600 0.241 0.000 1.007 17 K CA -0.264 56.113 56.287 0.151 0.000 0.941 17 K CB 0.818 33.387 32.500 0.114 0.000 0.966 17 K HN 0.549 nan 8.250 nan 0.000 0.480 18 K N 2.017 122.514 120.400 0.162 0.000 2.052 18 K HA -0.263 4.058 4.320 0.001 0.000 0.215 18 K C 1.032 177.669 176.600 0.062 0.000 1.053 18 K CA 2.330 58.693 56.287 0.126 0.000 0.934 18 K CB -0.077 32.468 32.500 0.075 0.000 0.717 18 K HN 0.691 nan 8.250 nan 0.000 0.450 19 N N 0.791 119.505 118.700 0.023 0.000 2.346 19 N HA -0.080 4.661 4.740 0.001 0.000 0.225 19 N C 1.104 176.545 175.510 -0.115 0.000 1.144 19 N CA 0.183 53.190 53.050 -0.071 0.000 0.837 19 N CB -0.521 37.945 38.487 -0.034 0.000 1.069 19 N HN 0.495 nan 8.380 nan 0.000 0.487 20 H N 0.281 119.331 119.070 -0.034 0.000 2.426 20 H HA -0.086 4.471 4.556 0.001 0.000 0.298 20 H C 0.579 175.864 175.328 -0.072 0.000 1.107 20 H CA 1.258 57.261 56.048 -0.075 0.000 1.298 20 H CB -0.279 29.427 29.762 -0.095 0.000 1.377 20 H HN 0.362 nan 8.280 nan 0.000 0.519 21 E N 1.070 121.015 120.200 -0.426 0.000 2.171 21 E HA -0.178 4.172 4.350 0.001 0.000 0.197 21 E C 2.321 178.860 176.600 -0.101 0.000 0.997 21 E CA 1.792 58.062 56.400 -0.215 0.000 0.810 21 E CB -0.185 29.365 29.700 -0.251 0.000 0.738 21 E HN 0.748 nan 8.360 nan 0.000 0.467 22 M N -0.514 119.027 119.600 -0.097 0.000 2.441 22 M HA 0.224 4.705 4.480 0.001 0.000 0.244 22 M C 0.317 176.590 176.300 -0.045 0.000 1.122 22 M CA 0.344 55.608 55.300 -0.060 0.000 1.041 22 M CB 0.260 32.827 32.600 -0.054 0.000 1.438 22 M HN -0.159 nan 8.290 nan 0.000 0.484 23 L N 1.102 122.297 121.223 -0.047 0.000 2.387 23 L HA 0.584 4.925 4.340 0.001 0.000 0.266 23 L C -0.203 176.633 176.870 -0.057 0.000 1.059 23 L CA -0.741 54.071 54.840 -0.047 0.000 0.801 23 L CB 1.062 43.092 42.059 -0.049 0.000 1.223 23 L HN 0.185 nan 8.230 nan 0.000 0.456 24 E N -0.575 119.590 120.200 -0.058 0.000 2.369 24 E HA 0.527 4.877 4.350 0.001 0.000 0.270 24 E C -0.007 176.555 176.600 -0.063 0.000 0.909 24 E CA -0.438 55.928 56.400 -0.055 0.000 0.775 24 E CB 2.063 31.742 29.700 -0.035 0.000 1.270 24 E HN 0.764 nan 8.360 nan 0.000 0.445 25 G N 2.264 111.035 108.800 -0.048 0.000 2.614 25 G HA2 -0.403 3.557 3.960 0.001 0.000 0.303 25 G HA3 -0.403 3.557 3.960 0.001 0.000 0.303 25 G C 0.624 175.514 174.900 -0.018 0.000 1.270 25 G CA 0.633 45.721 45.100 -0.020 0.000 0.988 25 G HN 0.624 nan 8.290 nan 0.000 0.551 26 N N 1.306 120.015 118.700 0.016 0.000 2.348 26 N HA -0.040 4.700 4.740 0.001 0.000 0.185 26 N C 1.915 177.456 175.510 0.052 0.000 1.019 26 N CA 1.440 54.546 53.050 0.094 0.000 0.880 26 N CB -0.199 38.298 38.487 0.017 0.000 0.965 26 N HN 0.551 nan 8.380 nan 0.000 0.437 27 E N 0.612 120.795 120.200 -0.028 0.000 2.347 27 E HA -0.038 4.313 4.350 0.001 0.000 0.196 27 E C 1.669 178.212 176.600 -0.094 0.000 1.008 27 E CA 0.288 56.669 56.400 -0.031 0.000 0.852 27 E CB -0.028 29.654 29.700 -0.029 0.000 0.783 27 E HN 0.427 nan 8.360 nan 0.000 0.505 28 R N -0.435 119.901 120.500 -0.273 0.000 2.148 28 R HA -0.062 4.278 4.340 0.001 0.000 0.227 28 R C 0.286 176.316 176.300 -0.448 0.000 1.103 28 R CA 0.738 56.574 56.100 -0.440 0.000 0.983 28 R CB 0.004 29.849 30.300 -0.759 0.000 0.874 28 R HN 0.111 nan 8.270 nan 0.000 0.451 29 Y N 0.460 120.777 120.300 0.029 0.000 2.496 29 Y HA 0.312 4.863 4.550 0.001 0.000 0.331 29 Y C 0.254 176.165 175.900 0.018 0.000 1.140 29 Y CA -1.457 56.645 58.100 0.004 0.000 1.166 29 Y CB 1.069 39.521 38.460 -0.014 0.000 1.249 29 Y HN 0.004 nan 8.280 nan 0.000 0.479 30 E N -0.046 120.246 120.200 0.154 0.000 2.433 30 E HA 0.803 5.153 4.350 0.001 0.000 0.278 30 E C -0.716 175.748 176.600 -0.227 0.000 0.976 30 E CA -1.151 55.293 56.400 0.073 0.000 0.793 30 E CB 2.555 32.372 29.700 0.195 0.000 1.311 30 E HN 0.927 nan 8.360 nan 0.000 0.460 31 G N 0.075 108.532 108.800 -0.572 0.000 2.347 31 G HA2 -0.160 3.800 3.960 0.001 0.000 0.477 31 G HA3 -0.160 3.800 3.960 0.001 0.000 0.477 31 G C -0.446 173.761 174.900 -1.156 0.000 1.349 31 G CA -0.308 43.853 45.100 -1.564 0.000 1.000 31 G HN 0.647 nan 8.290 nan 0.000 0.605 32 Y N -0.063 119.318 120.300 -1.531 0.000 2.069 32 Y HA -0.233 4.318 4.550 0.001 0.000 0.278 32 Y C 3.051 178.864 175.900 -0.145 0.000 1.175 32 Y CA 3.313 61.077 58.100 -0.559 0.000 1.134 32 Y CB -0.530 37.790 38.460 -0.234 0.000 0.965 32 Y HN 0.590 nan 8.280 nan 0.000 0.498 33 C N -1.047 118.343 119.300 0.150 0.000 2.448 33 C HA -0.071 4.390 4.460 0.001 0.000 0.280 33 C C 2.778 177.728 174.990 -0.067 0.000 1.398 33 C CA 0.748 59.816 59.018 0.084 0.000 1.774 33 C CB -1.194 26.646 27.740 0.167 0.000 1.888 33 C HN 0.527 nan 8.230 nan 0.000 0.519 34 V N 1.265 121.130 119.914 -0.083 0.000 2.307 34 V HA -0.193 3.927 4.120 0.001 0.000 0.245 34 V C 2.131 178.226 176.094 0.001 0.000 1.045 34 V CA 2.191 64.479 62.300 -0.019 0.000 1.024 34 V CB -0.622 31.206 31.823 0.009 0.000 0.651 34 V HN 0.469 nan 8.190 nan 0.000 0.449 35 D N -0.102 120.290 120.400 -0.013 0.000 2.117 35 D HA -0.143 4.498 4.640 0.001 0.000 0.197 35 D C 1.998 178.243 176.300 -0.092 0.000 0.987 35 D CA 1.109 55.116 54.000 0.012 0.000 0.829 35 D CB -0.353 40.507 40.800 0.100 0.000 0.961 35 D HN 0.328 nan 8.370 nan 0.000 0.460 36 L N 1.196 122.291 121.223 -0.214 0.000 2.012 36 L HA -0.177 4.164 4.340 0.001 0.000 0.210 36 L C 2.194 178.939 176.870 -0.209 0.000 1.073 36 L CA 2.056 56.740 54.840 -0.260 0.000 0.748 36 L CB -0.830 41.001 42.059 -0.380 0.000 0.891 36 L HN -0.005 nan 8.230 nan 0.000 0.431 37 A N -0.416 122.282 122.820 -0.203 0.000 1.873 37 A HA -0.228 4.092 4.320 0.001 0.000 0.218 37 A C 2.487 179.858 177.584 -0.355 0.000 1.193 37 A CA 2.446 54.308 52.037 -0.292 0.000 0.629 37 A CB -1.423 17.408 19.000 -0.282 0.000 0.826 37 A HN 0.639 nan 8.150 nan 0.000 0.447 38 A N -0.665 122.070 122.820 -0.141 0.000 1.892 38 A HA -0.226 4.095 4.320 0.001 0.000 0.218 38 A C 2.002 179.539 177.584 -0.078 0.000 1.188 38 A CA 1.942 53.974 52.037 -0.009 0.000 0.631 38 A CB -0.539 18.515 19.000 0.090 0.000 0.822 38 A HN 0.519 nan 8.150 nan 0.000 0.447 39 E N -0.256 119.902 120.200 -0.070 0.000 2.031 39 E HA -0.151 4.200 4.350 0.001 0.000 0.193 39 E C 2.132 178.710 176.600 -0.037 0.000 0.994 39 E CA 0.986 57.376 56.400 -0.017 0.000 0.800 39 E CB -0.425 29.258 29.700 -0.029 0.000 0.752 39 E HN 0.548 nan 8.360 nan 0.000 0.447 40 I N 1.233 121.720 120.570 -0.138 0.000 2.118 40 I HA -0.280 3.890 4.170 0.001 0.000 0.241 40 I C 2.460 178.394 176.117 -0.305 0.000 1.070 40 I CA 1.369 62.578 61.300 -0.152 0.000 1.327 40 I CB -1.400 36.520 38.000 -0.133 0.000 1.034 40 I HN -0.021 nan 8.210 nan 0.000 0.405 41 A N 0.468 122.961 122.820 -0.545 0.000 1.902 41 A HA -0.264 4.056 4.320 0.001 0.000 0.217 41 A C 2.467 179.677 177.584 -0.623 0.000 1.181 41 A CA 2.029 53.409 52.037 -1.096 0.000 0.623 41 A CB -0.587 17.909 19.000 -0.840 0.000 0.818 41 A HN 0.434 nan 8.150 nan 0.000 0.443 42 K N -1.116 119.115 120.400 -0.281 0.000 2.002 42 K HA -0.207 4.113 4.320 0.001 0.000 0.209 42 K C 1.930 178.412 176.600 -0.196 0.000 1.048 42 K CA 1.627 57.802 56.287 -0.188 0.000 0.930 42 K CB -0.371 32.055 32.500 -0.123 0.000 0.714 42 K HN 0.670 nan 8.250 nan 0.000 0.438 43 H N -0.948 118.027 119.070 -0.158 0.000 2.495 43 H HA -0.044 4.512 4.556 0.001 0.000 0.287 43 H C 1.800 177.072 175.328 -0.093 0.000 1.033 43 H CA 1.172 57.160 56.048 -0.100 0.000 1.307 43 H CB 0.214 29.932 29.762 -0.073 0.000 1.401 43 H HN 0.340 nan 8.280 nan 0.000 0.555 44 C N -0.324 118.941 119.300 -0.059 0.000 2.780 44 C HA 0.253 4.714 4.460 0.001 0.000 0.267 44 C C 1.435 176.414 174.990 -0.018 0.000 1.266 44 C CA 0.541 59.553 59.018 -0.010 0.000 1.709 44 C CB -0.324 27.466 27.740 0.083 0.000 1.975 44 C HN 0.766 nan 8.230 nan 0.000 0.582 45 G N 2.138 110.845 108.800 -0.154 0.000 2.385 45 G HA2 -0.198 3.762 3.960 0.001 0.000 0.294 45 G HA3 -0.198 3.762 3.960 0.001 0.000 0.294 45 G C -0.474 174.454 174.900 0.048 0.000 1.070 45 G CA 0.502 45.559 45.100 -0.071 0.000 1.172 45 G HN 0.814 nan 8.290 nan 0.000 0.516 46 F N -1.861 118.126 119.950 0.062 0.000 2.631 46 F HA 0.831 5.358 4.527 0.001 0.000 0.308 46 F C -0.246 175.651 175.800 0.163 0.000 1.097 46 F CA -2.429 55.622 58.000 0.085 0.000 0.952 46 F CB 1.111 40.153 39.000 0.068 0.000 1.307 46 F HN 0.086 nan 8.300 nan 0.000 0.450 47 K N 1.704 122.355 120.400 0.419 0.000 2.118 47 K HA 0.533 4.853 4.320 0.001 0.000 0.264 47 K C -1.564 175.325 176.600 0.481 0.000 1.000 47 K CA -0.645 55.836 56.287 0.325 0.000 0.929 47 K CB 1.350 33.920 32.500 0.117 0.000 1.021 47 K HN 0.859 nan 8.250 nan 0.000 0.463 48 Y N -1.797 118.631 120.300 0.213 0.000 2.581 48 Y HA 0.446 4.996 4.550 0.001 0.000 0.337 48 Y C -1.320 174.639 175.900 0.099 0.000 1.108 48 Y CA -1.331 56.871 58.100 0.171 0.000 1.033 48 Y CB 1.367 40.005 38.460 0.296 0.000 1.318 48 Y HN 0.306 nan 8.280 nan 0.000 0.459 49 K N 3.507 123.985 120.400 0.129 0.000 2.358 49 K HA 0.509 4.830 4.320 0.001 0.000 0.260 49 K C -1.442 175.250 176.600 0.155 0.000 0.956 49 K CA -0.693 55.629 56.287 0.057 0.000 0.834 49 K CB 1.142 33.660 32.500 0.031 0.000 1.102 49 K HN 0.907 nan 8.250 nan 0.000 0.431 50 L N 4.394 125.721 121.223 0.173 0.000 2.433 50 L HA 0.140 4.481 4.340 0.001 0.000 0.275 50 L C 0.589 177.496 176.870 0.062 0.000 1.128 50 L CA -0.028 54.891 54.840 0.131 0.000 0.875 50 L CB 0.552 42.698 42.059 0.146 0.000 1.171 50 L HN 0.736 nan 8.230 nan 0.000 0.463 51 T N 1.309 115.862 114.554 -0.002 0.000 2.887 51 T HA 0.588 4.938 4.350 0.001 0.000 0.288 51 T C -0.288 174.353 174.700 -0.099 0.000 1.021 51 T CA -0.912 61.173 62.100 -0.024 0.000 1.000 51 T CB 1.969 70.835 68.868 -0.003 0.000 1.034 51 T HN 0.166 nan 8.240 nan 0.000 0.467 52 I N 3.350 123.859 120.570 -0.102 0.000 2.325 52 I HA 0.245 4.416 4.170 0.001 0.000 0.291 52 I C 1.001 177.061 176.117 -0.094 0.000 1.019 52 I CA -1.035 60.181 61.300 -0.140 0.000 1.302 52 I CB 1.081 39.002 38.000 -0.132 0.000 1.401 52 I HN 0.686 nan 8.210 nan 0.000 0.485 53 V N 7.653 127.500 119.914 -0.112 0.000 2.681 53 V HA 0.024 4.145 4.120 0.001 0.000 0.306 53 V C 1.577 177.633 176.094 -0.063 0.000 1.077 53 V CA 0.982 63.230 62.300 -0.086 0.000 1.224 53 V CB 1.033 32.788 31.823 -0.114 0.000 0.879 53 V HN 1.029 nan 8.190 nan 0.000 0.494 54 G N 4.855 113.634 108.800 -0.034 0.000 2.418 54 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 54 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 54 G C 0.866 175.755 174.900 -0.018 0.000 1.158 54 G CA 0.891 45.979 45.100 -0.020 0.000 0.771 54 G HN 1.008 nan 8.290 nan 0.000 0.545 55 D N -0.693 119.699 120.400 -0.015 0.000 2.339 55 D HA 0.222 4.862 4.640 0.001 0.000 0.217 55 D C 1.642 177.930 176.300 -0.019 0.000 1.050 55 D CA 0.431 54.427 54.000 -0.007 0.000 0.856 55 D CB -0.652 40.155 40.800 0.012 0.000 0.922 55 D HN 0.492 nan 8.370 nan 0.000 0.518 56 G N 0.273 109.042 108.800 -0.051 0.000 2.221 56 G HA2 -0.321 3.640 3.960 0.001 0.000 0.265 56 G HA3 -0.321 3.640 3.960 0.001 0.000 0.265 56 G C -0.015 174.826 174.900 -0.098 0.000 1.041 56 G CA 0.471 45.523 45.100 -0.080 0.000 0.807 56 G HN 0.498 nan 8.290 nan 0.000 0.502 57 K N -1.942 118.398 120.400 -0.100 0.000 2.350 57 K HA 0.617 4.937 4.320 0.001 0.000 0.241 57 K C 0.558 177.066 176.600 -0.155 0.000 0.994 57 K CA -1.112 55.140 56.287 -0.058 0.000 0.839 57 K CB 1.212 33.741 32.500 0.048 0.000 1.244 57 K HN -0.014 nan 8.250 nan 0.000 0.443 58 Y N 0.396 120.718 120.300 0.037 0.000 2.201 58 Y HA 0.122 4.672 4.550 0.001 0.000 0.292 58 Y C 1.106 177.054 175.900 0.079 0.000 1.119 58 Y CA 1.045 59.167 58.100 0.036 0.000 1.127 58 Y CB 0.530 39.010 38.460 0.032 0.000 1.019 58 Y HN 0.789 nan 8.280 nan 0.000 0.514 59 G N -0.702 108.265 108.800 0.278 0.000 2.350 59 G HA2 0.479 4.440 3.960 0.001 0.000 0.274 59 G HA3 0.479 4.440 3.960 0.001 0.000 0.274 59 G C -1.682 173.433 174.900 0.358 0.000 1.621 59 G CA -0.534 44.742 45.100 0.293 0.000 0.935 59 G HN 0.469 nan 8.290 nan 0.000 0.694 60 A N 2.184 125.182 122.820 0.298 0.000 2.593 60 A HA 0.942 5.262 4.320 0.001 0.000 0.290 60 A C -0.452 176.969 177.584 -0.273 0.000 1.126 60 A CA -0.805 51.286 52.037 0.091 0.000 0.695 60 A CB 1.904 20.910 19.000 0.010 0.000 1.290 60 A HN 0.961 nan 8.150 nan 0.000 0.414 61 R N 1.515 121.550 120.500 -0.774 0.000 2.229 61 R HA 0.174 4.514 4.340 0.001 0.000 0.332 61 R C -1.170 174.862 176.300 -0.446 0.000 0.989 61 R CA -0.404 55.108 56.100 -0.980 0.000 0.842 61 R CB 0.802 30.165 30.300 -1.562 0.000 1.119 61 R HN 0.892 nan 8.270 nan 0.000 0.456 62 D N 3.450 123.677 120.400 -0.289 0.000 2.412 62 D HA -0.030 4.611 4.640 0.001 0.000 0.257 62 D C 0.836 177.042 176.300 -0.158 0.000 1.217 62 D CA 0.233 54.135 54.000 -0.164 0.000 0.897 62 D CB 1.175 41.917 40.800 -0.097 0.000 1.132 62 D HN 0.644 nan 8.370 nan 0.000 0.493 63 A N 4.624 127.369 122.820 -0.124 0.000 2.076 63 A HA -0.195 4.125 4.320 0.001 0.000 0.220 63 A C 1.587 179.131 177.584 -0.067 0.000 1.160 63 A CA 1.227 53.207 52.037 -0.096 0.000 0.653 63 A CB 0.075 19.035 19.000 -0.066 0.000 0.801 63 A HN 0.608 nan 8.150 nan 0.000 0.455 64 D N -0.647 119.718 120.400 -0.057 0.000 2.232 64 D HA -0.077 4.564 4.640 0.001 0.000 0.220 64 D C 2.252 178.530 176.300 -0.037 0.000 0.982 64 D CA 2.188 56.165 54.000 -0.038 0.000 0.892 64 D CB -0.945 39.837 40.800 -0.030 0.000 1.040 64 D HN 0.554 nan 8.370 nan 0.000 0.463 65 T N -1.106 113.424 114.554 -0.041 0.000 3.055 65 T HA -0.022 4.328 4.350 0.001 0.000 0.265 65 T C 0.831 175.516 174.700 -0.025 0.000 1.111 65 T CA 0.339 62.422 62.100 -0.028 0.000 1.118 65 T CB 0.121 68.973 68.868 -0.027 0.000 0.909 65 T HN -0.091 nan 8.240 nan 0.000 0.501 66 K N 0.265 120.628 120.400 -0.062 0.000 3.281 66 K HA -0.120 4.200 4.320 0.001 0.000 0.295 66 K C -0.169 176.398 176.600 -0.055 0.000 1.233 66 K CA 0.402 56.640 56.287 -0.082 0.000 0.866 66 K CB -2.698 29.793 32.500 -0.015 0.000 1.265 66 K HN 0.590 nan 8.250 nan 0.000 0.482 67 I N 0.385 120.934 120.570 -0.034 0.000 2.365 67 I HA 0.194 4.364 4.170 0.001 0.000 0.291 67 I C 0.635 176.791 176.117 0.065 0.000 1.004 67 I CA -0.687 60.681 61.300 0.113 0.000 1.311 67 I CB 0.520 38.564 38.000 0.073 0.000 1.401 67 I HN -0.037 nan 8.210 nan 0.000 0.491 68 W N 6.043 127.501 121.300 0.262 0.000 2.316 68 W HA 0.234 4.894 4.660 0.001 0.000 0.321 68 W C 0.423 177.055 176.519 0.188 0.000 1.203 68 W CA -0.081 57.355 57.345 0.151 0.000 1.214 68 W CB 0.703 30.171 29.460 0.014 0.000 1.169 68 W HN 0.524 nan 8.180 nan 0.000 0.561 69 N N 1.248 120.155 118.700 0.345 0.000 2.906 69 N HA 0.786 5.526 4.740 0.001 0.000 0.327 69 N C 0.527 176.162 175.510 0.208 0.000 1.344 69 N CA 0.026 53.216 53.050 0.233 0.000 0.823 69 N CB -0.050 38.517 38.487 0.132 0.000 1.351 69 N HN 0.703 nan 8.380 nan 0.000 0.604 70 G N -0.671 108.203 108.800 0.122 0.000 2.641 70 G HA2 -0.307 3.653 3.960 0.001 0.000 0.254 70 G HA3 -0.307 3.653 3.960 0.001 0.000 0.254 70 G C 0.630 175.553 174.900 0.038 0.000 1.315 70 G CA 0.509 45.649 45.100 0.067 0.000 0.907 70 G HN 0.673 nan 8.290 nan 0.000 0.572 71 M N -0.422 119.172 119.600 -0.011 0.000 2.213 71 M HA -0.092 4.389 4.480 0.001 0.000 0.263 71 M C 2.757 179.026 176.300 -0.052 0.000 1.062 71 M CA 1.856 57.130 55.300 -0.044 0.000 1.105 71 M CB -0.457 32.098 32.600 -0.074 0.000 1.385 71 M HN 0.399 nan 8.290 nan 0.000 0.417 72 V N 0.141 120.040 119.914 -0.025 0.000 2.287 72 V HA -0.222 3.899 4.120 0.001 0.000 0.248 72 V C 2.564 178.559 176.094 -0.164 0.000 1.053 72 V CA 2.243 64.458 62.300 -0.142 0.000 1.027 72 V CB -1.733 30.014 31.823 -0.128 0.000 0.646 72 V HN 0.623 nan 8.190 nan 0.000 0.447 73 G N -0.848 107.969 108.800 0.029 0.000 2.422 73 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 73 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 73 G C 1.483 176.426 174.900 0.071 0.000 1.146 73 G CA 0.806 45.971 45.100 0.108 0.000 0.769 73 G HN 0.565 nan 8.290 nan 0.000 0.547 74 E N -0.209 120.013 120.200 0.037 0.000 2.153 74 E HA -0.030 4.320 4.350 0.001 0.000 0.194 74 E C 2.539 179.113 176.600 -0.043 0.000 0.988 74 E CA 0.412 56.824 56.400 0.019 0.000 0.811 74 E CB -0.102 29.594 29.700 -0.007 0.000 0.746 74 E HN 0.417 nan 8.360 nan 0.000 0.466 75 L N 0.022 121.174 121.223 -0.119 0.000 2.049 75 L HA -0.127 4.214 4.340 0.001 0.000 0.203 75 L C 2.463 179.204 176.870 -0.216 0.000 1.074 75 L CA 0.548 55.286 54.840 -0.171 0.000 0.749 75 L CB -0.333 41.590 42.059 -0.228 0.000 0.907 75 L HN 0.018 nan 8.230 nan 0.000 0.439 76 V N -0.968 118.742 119.914 -0.340 0.000 2.392 76 V HA -0.293 3.827 4.120 0.001 0.000 0.249 76 V C 1.735 177.560 176.094 -0.449 0.000 1.059 76 V CA 1.736 63.738 62.300 -0.497 0.000 1.051 76 V CB -0.533 30.816 31.823 -0.789 0.000 0.658 76 V HN 0.379 nan 8.190 nan 0.000 0.455 77 Y N -0.154 120.124 120.300 -0.036 0.000 2.468 77 Y HA 0.467 5.017 4.550 0.001 0.000 0.268 77 Y C 1.780 177.666 175.900 -0.024 0.000 1.177 77 Y CA -0.022 58.070 58.100 -0.013 0.000 1.265 77 Y CB 0.022 38.489 38.460 0.012 0.000 1.103 77 Y HN 0.281 nan 8.280 nan 0.000 0.522 78 G N 0.136 108.963 108.800 0.044 0.000 2.136 78 G HA2 -0.280 3.680 3.960 0.001 0.000 0.242 78 G HA3 -0.280 3.680 3.960 0.001 0.000 0.242 78 G C 1.277 176.184 174.900 0.012 0.000 0.989 78 G CA 0.480 45.588 45.100 0.013 0.000 0.682 78 G HN 0.330 nan 8.290 nan 0.000 0.522 79 K N -0.305 120.109 120.400 0.023 0.000 2.314 79 K HA 0.499 4.820 4.320 0.001 0.000 0.198 79 K C 1.144 177.737 176.600 -0.013 0.000 1.045 79 K CA 1.172 57.467 56.287 0.013 0.000 0.988 79 K CB 0.448 32.966 32.500 0.030 0.000 0.783 79 K HN 1.057 nan 8.250 nan 0.000 0.484 80 A N 1.101 123.902 122.820 -0.033 0.000 2.469 80 A HA 0.414 4.734 4.320 0.001 0.000 0.299 80 A C -0.488 177.050 177.584 -0.077 0.000 1.098 80 A CA -0.691 51.315 52.037 -0.051 0.000 0.737 80 A CB 1.364 20.331 19.000 -0.056 0.000 1.312 80 A HN -0.085 nan 8.150 nan 0.000 0.414 81 D N -0.130 120.215 120.400 -0.091 0.000 2.338 81 D HA 0.211 4.851 4.640 0.001 0.000 0.208 81 D C 0.045 176.258 176.300 -0.144 0.000 0.997 81 D CA 1.157 55.083 54.000 -0.123 0.000 0.880 81 D CB 0.766 41.477 40.800 -0.149 0.000 0.980 81 D HN 0.457 nan 8.370 nan 0.000 0.509 82 I N -0.166 120.326 120.570 -0.130 0.000 2.785 82 I HA 0.399 4.569 4.170 0.001 0.000 0.293 82 I C -2.003 174.053 176.117 -0.102 0.000 1.446 82 I CA -0.802 60.421 61.300 -0.128 0.000 1.028 82 I CB 2.090 40.006 38.000 -0.140 0.000 1.349 82 I HN -0.205 nan 8.210 nan 0.000 0.438 83 A N 8.086 130.845 122.820 -0.102 0.000 2.258 83 A HA 0.735 5.056 4.320 0.001 0.000 0.316 83 A C -0.883 176.674 177.584 -0.045 0.000 1.279 83 A CA -0.397 51.593 52.037 -0.079 0.000 0.876 83 A CB 0.360 19.308 19.000 -0.087 0.000 1.170 83 A HN 0.565 nan 8.150 nan 0.000 0.520 84 I N 2.872 123.409 120.570 -0.055 0.000 2.388 84 I HA 0.567 4.738 4.170 0.001 0.000 0.281 84 I C 0.363 176.455 176.117 -0.042 0.000 1.046 84 I CA 0.153 61.419 61.300 -0.057 0.000 1.187 84 I CB 0.964 38.901 38.000 -0.105 0.000 1.351 84 I HN 0.740 nan 8.210 nan 0.000 0.472 85 A N 7.684 130.513 122.820 0.015 0.000 2.581 85 A HA 0.739 5.059 4.320 0.001 0.000 0.290 85 A C -2.679 174.863 177.584 -0.071 0.000 1.119 85 A CA -1.031 50.983 52.037 -0.039 0.000 0.670 85 A CB 1.305 20.257 19.000 -0.081 0.000 1.280 85 A HN 0.346 nan 8.150 nan 0.000 0.425 86 P HA 0.214 nan 4.420 nan 0.000 0.232 86 P C -0.665 176.072 177.300 -0.938 0.000 1.738 86 P CA 0.198 62.518 63.100 -1.300 0.000 0.948 86 P CB -0.529 30.203 31.700 -1.613 0.000 1.943 87 L N 1.286 122.345 121.223 -0.273 0.000 2.260 87 L HA 0.287 4.628 4.340 0.001 0.000 0.289 87 L C 0.121 177.090 176.870 0.164 0.000 1.057 87 L CA 0.176 55.066 54.840 0.083 0.000 0.811 87 L CB 0.710 42.927 42.059 0.264 0.000 1.184 87 L HN -0.100 nan 8.230 nan 0.000 0.429 88 T N 6.589 121.205 114.554 0.104 0.000 2.834 88 T HA 0.321 4.671 4.350 0.001 0.000 0.298 88 T C 0.556 175.115 174.700 -0.235 0.000 0.966 88 T CA -0.036 62.077 62.100 0.022 0.000 1.141 88 T CB -0.092 68.757 68.868 -0.031 0.000 0.905 88 T HN 0.404 nan 8.240 nan 0.000 0.535 89 I N 4.714 124.981 120.570 -0.505 0.000 2.581 89 I HA 0.153 4.323 4.170 0.001 0.000 0.285 89 I C 1.209 177.055 176.117 -0.451 0.000 1.129 89 I CA 0.203 60.952 61.300 -0.919 0.000 1.397 89 I CB -0.078 37.466 38.000 -0.761 0.000 1.399 89 I HN 0.706 nan 8.210 nan 0.000 0.537 90 T N 2.833 117.189 114.554 -0.329 0.000 2.865 90 T HA 0.336 4.687 4.350 0.001 0.000 0.294 90 T C 0.394 175.075 174.700 -0.032 0.000 1.119 90 T CA -0.908 61.123 62.100 -0.115 0.000 1.007 90 T CB 1.643 70.495 68.868 -0.027 0.000 1.225 90 T HN 0.359 nan 8.240 nan 0.000 0.515 91 L N 2.286 123.508 121.223 -0.002 0.000 2.027 91 L HA 0.049 4.389 4.340 0.001 0.000 0.206 91 L C 2.648 179.565 176.870 0.079 0.000 1.074 91 L CA 2.464 57.321 54.840 0.028 0.000 0.745 91 L CB -0.826 41.241 42.059 0.014 0.000 0.898 91 L HN 0.772 nan 8.230 nan 0.000 0.433 92 V N -2.565 117.421 119.914 0.120 0.000 2.515 92 V HA -0.177 3.943 4.120 0.001 0.000 0.250 92 V C 2.539 178.775 176.094 0.235 0.000 1.058 92 V CA 1.728 64.159 62.300 0.217 0.000 1.064 92 V CB -1.082 30.915 31.823 0.290 0.000 0.675 92 V HN 0.448 nan 8.190 nan 0.000 0.461 93 R N 0.472 121.076 120.500 0.174 0.000 2.062 93 R HA -0.057 4.283 4.340 0.001 0.000 0.226 93 R C 2.422 178.762 176.300 0.067 0.000 1.125 93 R CA 1.507 57.637 56.100 0.050 0.000 0.966 93 R CB -0.368 30.082 30.300 0.250 0.000 0.861 93 R HN 0.578 nan 8.270 nan 0.000 0.433 94 E N 1.344 121.662 120.200 0.198 0.000 2.209 94 E HA -0.190 4.160 4.350 0.001 0.000 0.196 94 E C 1.334 177.962 176.600 0.047 0.000 0.993 94 E CA 1.226 57.732 56.400 0.178 0.000 0.819 94 E CB 0.111 29.904 29.700 0.155 0.000 0.745 94 E HN 0.306 nan 8.360 nan 0.000 0.477 95 E N -0.872 119.349 120.200 0.034 0.000 2.268 95 E HA -0.120 4.231 4.350 0.001 0.000 0.195 95 E C 1.687 178.263 176.600 -0.041 0.000 0.995 95 E CA 1.239 57.649 56.400 0.018 0.000 0.836 95 E CB 0.316 30.054 29.700 0.063 0.000 0.763 95 E HN 0.386 nan 8.360 nan 0.000 0.491 96 V N -1.911 117.920 119.914 -0.138 0.000 3.612 96 V HA 0.279 4.399 4.120 0.001 0.000 0.268 96 V C 0.610 176.515 176.094 -0.314 0.000 1.365 96 V CA -0.352 61.795 62.300 -0.255 0.000 1.044 96 V CB -0.198 31.354 31.823 -0.453 0.000 0.820 96 V HN 0.101 nan 8.190 nan 0.000 0.444 97 I N -2.748 117.643 120.570 -0.299 0.000 3.174 97 I HA 0.748 4.918 4.170 0.001 0.000 0.313 97 I C -1.487 174.468 176.117 -0.270 0.000 1.155 97 I CA -0.859 60.239 61.300 -0.336 0.000 0.977 97 I CB 2.019 39.724 38.000 -0.492 0.000 1.248 97 I HN -0.209 nan 8.210 nan 0.000 0.453 98 D N 1.872 122.100 120.400 -0.287 0.000 2.210 98 D HA 0.544 5.184 4.640 0.001 0.000 0.249 98 D C -1.300 174.818 176.300 -0.304 0.000 1.078 98 D CA 0.368 54.257 54.000 -0.185 0.000 0.875 98 D CB 1.551 42.281 40.800 -0.118 0.000 1.175 98 D HN 0.282 nan 8.370 nan 0.000 0.440 99 F N 0.579 120.514 119.950 -0.024 0.000 2.520 99 F HA 0.248 4.775 4.527 0.001 0.000 0.322 99 F C 0.999 176.812 175.800 0.022 0.000 1.103 99 F CA -0.856 57.147 58.000 0.005 0.000 0.926 99 F CB 1.483 40.485 39.000 0.004 0.000 1.154 99 F HN 0.139 nan 8.300 nan 0.000 0.453 100 S N 2.603 118.455 115.700 0.253 0.000 2.608 100 S HA 0.344 4.814 4.470 0.001 0.000 0.261 100 S C -0.028 174.681 174.600 0.181 0.000 1.314 100 S CA -1.048 57.262 58.200 0.183 0.000 0.992 100 S CB 0.561 63.866 63.200 0.174 0.000 0.935 100 S HN 0.394 nan 8.310 nan 0.000 0.564 101 K N 1.460 121.933 120.400 0.121 0.000 2.440 101 K HA 0.186 4.506 4.320 0.001 0.000 0.270 101 K C -2.500 174.163 176.600 0.106 0.000 0.980 101 K CA -1.476 54.861 56.287 0.082 0.000 0.953 101 K CB -0.750 31.784 32.500 0.058 0.000 0.925 101 K HN 0.481 nan 8.250 nan 0.000 0.497 102 P HA -0.060 nan 4.420 nan 0.000 0.262 102 P C 0.196 177.529 177.300 0.054 0.000 1.182 102 P CA 0.259 63.337 63.100 -0.036 0.000 0.761 102 P CB 0.019 31.645 31.700 -0.123 0.000 0.795 103 F N 1.428 121.439 119.950 0.102 0.000 2.721 103 F HA 0.514 5.041 4.527 0.001 0.000 0.301 103 F C 0.399 176.279 175.800 0.133 0.000 1.096 103 F CA -0.216 57.863 58.000 0.132 0.000 1.308 103 F CB 0.221 39.336 39.000 0.192 0.000 1.086 103 F HN 0.119 nan 8.300 nan 0.000 0.587 104 M N 0.525 119.926 119.600 -0.332 0.000 2.365 104 M HA 0.423 4.903 4.480 0.001 0.000 0.288 104 M C -1.501 174.531 176.300 -0.446 0.000 1.152 104 M CA -0.277 54.844 55.300 -0.299 0.000 0.948 104 M CB 2.107 34.568 32.600 -0.232 0.000 1.729 104 M HN -0.087 nan 8.290 nan 0.000 0.487 105 S N 4.774 120.272 115.700 -0.337 0.000 2.617 105 S HA 0.920 5.391 4.470 0.001 0.000 0.283 105 S C -1.044 173.324 174.600 -0.387 0.000 1.189 105 S CA -0.769 57.224 58.200 -0.346 0.000 1.036 105 S CB 1.559 64.627 63.200 -0.219 0.000 1.014 105 S HN 0.604 nan 8.310 nan 0.000 0.522 106 L N -0.959 120.033 121.223 -0.384 0.000 3.119 106 L HA 0.960 5.301 4.340 0.001 0.000 0.283 106 L C -0.690 176.014 176.870 -0.277 0.000 1.028 106 L CA -0.709 53.935 54.840 -0.327 0.000 0.975 106 L CB 0.943 42.754 42.059 -0.413 0.000 1.543 106 L HN 0.793 nan 8.230 nan 0.000 0.390 107 G N 0.094 108.758 108.800 -0.227 0.000 2.690 107 G HA2 0.632 4.592 3.960 0.001 0.000 0.293 107 G HA3 0.632 4.592 3.960 0.001 0.000 0.293 107 G C -1.190 173.567 174.900 -0.239 0.000 1.399 107 G CA -0.823 44.134 45.100 -0.237 0.000 0.890 107 G HN 0.668 nan 8.290 nan 0.000 0.485 108 I N 1.878 122.243 120.570 -0.341 0.000 2.618 108 I HA 0.265 4.436 4.170 0.001 0.000 0.284 108 I C 0.930 176.914 176.117 -0.222 0.000 1.146 108 I CA 0.414 61.509 61.300 -0.342 0.000 1.425 108 I CB 0.890 38.523 38.000 -0.612 0.000 1.383 108 I HN 0.568 nan 8.210 nan 0.000 0.562 109 S N 6.585 122.204 115.700 -0.134 0.000 2.704 109 S HA 0.763 5.234 4.470 0.001 0.000 0.296 109 S C -0.720 173.855 174.600 -0.043 0.000 1.138 109 S CA -0.968 57.191 58.200 -0.068 0.000 0.875 109 S CB 1.901 65.082 63.200 -0.031 0.000 1.151 109 S HN 0.398 nan 8.310 nan 0.000 0.500 110 I N 1.443 122.004 120.570 -0.015 0.000 2.404 110 I HA 0.436 4.606 4.170 0.001 0.000 0.293 110 I C -0.311 175.820 176.117 0.025 0.000 0.992 110 I CA -0.589 60.705 61.300 -0.009 0.000 1.149 110 I CB 1.813 39.801 38.000 -0.020 0.000 1.315 110 I HN 0.649 nan 8.210 nan 0.000 0.446 111 M N 8.199 127.832 119.600 0.056 0.000 2.268 111 M HA 0.651 5.132 4.480 0.001 0.000 0.344 111 M C -1.169 175.184 176.300 0.088 0.000 1.106 111 M CA -0.563 54.798 55.300 0.102 0.000 1.010 111 M CB 1.606 34.317 32.600 0.184 0.000 1.649 111 M HN 0.686 nan 8.290 nan 0.000 0.443 112 I N 1.005 121.617 120.570 0.071 0.000 2.846 112 I HA 0.581 4.752 4.170 0.001 0.000 0.307 112 I C -0.916 175.243 176.117 0.070 0.000 1.053 112 I CA -1.078 60.258 61.300 0.059 0.000 1.050 112 I CB 1.873 39.893 38.000 0.032 0.000 1.239 112 I HN 0.731 nan 8.210 nan 0.000 0.439 113 K N 3.354 123.796 120.400 0.071 0.000 2.350 113 K HA 0.218 4.538 4.320 0.001 0.000 0.279 113 K C -0.373 176.255 176.600 0.046 0.000 1.027 113 K CA -0.335 55.990 56.287 0.063 0.000 0.969 113 K CB 0.664 33.205 32.500 0.067 0.000 0.954 113 K HN 0.590 nan 8.250 nan 0.000 0.474 114 K N 1.990 122.414 120.400 0.041 0.000 2.511 114 K HA -0.054 4.267 4.320 0.001 0.000 0.280 114 K C 0.775 177.392 176.600 0.027 0.000 1.008 114 K CA 1.216 57.522 56.287 0.032 0.000 1.050 114 K CB 0.294 32.811 32.500 0.029 0.000 0.889 114 K HN 0.963 nan 8.250 nan 0.000 0.484 115 G N 2.180 110.994 108.800 0.023 0.000 2.195 115 G HA2 -0.231 3.730 3.960 0.001 0.000 0.224 115 G HA3 -0.231 3.730 3.960 0.001 0.000 0.224 115 G C 0.137 175.047 174.900 0.017 0.000 0.990 115 G CA -0.141 44.970 45.100 0.019 0.000 0.639 115 G HN 0.572 nan 8.290 nan 0.000 0.514 116 T N 3.857 118.422 114.554 0.020 0.000 2.799 116 T HA 0.451 4.801 4.350 0.001 0.000 0.296 116 T C -1.437 173.267 174.700 0.006 0.000 0.947 116 T CA -0.100 62.010 62.100 0.016 0.000 1.141 116 T CB 1.639 70.519 68.868 0.020 0.000 0.891 116 T HN 0.168 nan 8.240 nan 0.000 0.533 117 P HA 0.184 nan 4.420 nan 0.000 0.249 117 P C -0.687 176.604 177.300 -0.015 0.000 1.686 117 P CA -0.002 63.095 63.100 -0.005 0.000 0.873 117 P CB -0.262 31.435 31.700 -0.004 0.000 1.828 118 I N 0.693 121.253 120.570 -0.018 0.000 2.465 118 I HA 0.241 4.412 4.170 0.001 0.000 0.291 118 I C 1.083 177.186 176.117 -0.022 0.000 1.014 118 I CA -0.638 60.642 61.300 -0.032 0.000 1.093 118 I CB 2.151 40.119 38.000 -0.053 0.000 1.267 118 I HN -0.005 nan 8.210 nan 0.000 0.431 119 E N 2.663 122.850 120.200 -0.022 0.000 2.485 119 E HA 0.110 4.460 4.350 0.001 0.000 0.213 119 E C 0.057 176.651 176.600 -0.010 0.000 0.923 119 E CA 0.091 56.484 56.400 -0.012 0.000 1.054 119 E CB 1.017 30.713 29.700 -0.008 0.000 1.077 119 E HN 0.732 nan 8.360 nan 0.000 0.509 120 S N -1.525 114.164 115.700 -0.019 0.000 2.643 120 S HA 0.579 5.049 4.470 0.001 0.000 0.270 120 S C 0.603 175.192 174.600 -0.017 0.000 1.166 120 S CA -0.329 57.869 58.200 -0.004 0.000 0.815 120 S CB 1.169 64.374 63.200 0.008 0.000 1.139 120 S HN -0.041 nan 8.310 nan 0.000 0.472 121 A N 0.666 123.510 122.820 0.039 0.000 1.930 121 A HA -0.012 4.308 4.320 0.001 0.000 0.217 121 A C 1.968 179.567 177.584 0.025 0.000 1.175 121 A CA 1.845 53.921 52.037 0.064 0.000 0.627 121 A CB -1.321 17.856 19.000 0.295 0.000 0.815 121 A HN 0.997 nan 8.150 nan 0.000 0.443 122 E N 0.112 120.333 120.200 0.035 0.000 2.065 122 E HA -0.318 4.032 4.350 0.001 0.000 0.201 122 E C 1.381 177.962 176.600 -0.032 0.000 1.016 122 E CA 1.846 58.247 56.400 0.002 0.000 0.818 122 E CB -0.253 29.445 29.700 -0.004 0.000 0.749 122 E HN 0.538 nan 8.360 nan 0.000 0.453 123 D N 0.314 120.686 120.400 -0.046 0.000 2.103 123 D HA -0.184 4.456 4.640 0.001 0.000 0.190 123 D C 1.996 178.227 176.300 -0.115 0.000 0.997 123 D CA 0.860 54.820 54.000 -0.066 0.000 0.833 123 D CB -0.513 40.252 40.800 -0.059 0.000 0.961 123 D HN 0.157 nan 8.370 nan 0.000 0.447 124 L N 1.084 122.188 121.223 -0.199 0.000 2.034 124 L HA -0.232 4.108 4.340 0.001 0.000 0.217 124 L C 2.521 179.210 176.870 -0.302 0.000 1.077 124 L CA 1.986 56.587 54.840 -0.398 0.000 0.769 124 L CB -1.546 40.050 42.059 -0.770 0.000 0.890 124 L HN 0.144 nan 8.230 nan 0.000 0.435 125 S N -0.533 115.068 115.700 -0.166 0.000 2.453 125 S HA -0.156 4.315 4.470 0.001 0.000 0.231 125 S C 1.441 176.032 174.600 -0.015 0.000 1.005 125 S CA 0.782 58.971 58.200 -0.018 0.000 0.949 125 S CB -0.418 62.818 63.200 0.061 0.000 0.774 125 S HN 0.675 nan 8.310 nan 0.000 0.510 126 K N 0.914 121.290 120.400 -0.040 0.000 2.570 126 K HA 0.258 4.579 4.320 0.001 0.000 0.210 126 K C -0.085 176.490 176.600 -0.042 0.000 1.048 126 K CA -0.604 55.665 56.287 -0.030 0.000 1.167 126 K CB -0.037 32.449 32.500 -0.023 0.000 0.892 126 K HN 0.550 nan 8.250 nan 0.000 0.480 127 Q N -1.017 118.746 119.800 -0.062 0.000 2.565 127 Q HA 0.313 4.654 4.340 0.001 0.000 0.294 127 Q C 0.021 175.964 176.000 -0.094 0.000 1.005 127 Q CA -0.793 54.973 55.803 -0.063 0.000 0.771 127 Q CB 1.403 30.109 28.738 -0.053 0.000 1.486 127 Q HN 0.057 nan 8.270 nan 0.000 0.422 128 T N -4.337 110.170 114.554 -0.078 0.000 2.993 128 T HA 0.199 4.550 4.350 0.001 0.000 0.260 128 T C 0.991 175.661 174.700 -0.049 0.000 0.939 128 T CA 0.412 62.450 62.100 -0.103 0.000 0.886 128 T CB -0.006 68.818 68.868 -0.073 0.000 1.209 128 T HN 0.622 nan 8.240 nan 0.000 0.518 129 E N 1.014 121.202 120.200 -0.021 0.000 2.106 129 E HA 0.108 4.458 4.350 0.001 0.000 0.192 129 E C 0.001 176.619 176.600 0.029 0.000 0.984 129 E CA 0.579 56.983 56.400 0.005 0.000 0.806 129 E CB 0.036 29.740 29.700 0.006 0.000 0.750 129 E HN 0.593 nan 8.360 nan 0.000 0.458 130 I N 1.760 122.348 120.570 0.031 0.000 2.307 130 I HA 0.243 4.413 4.170 0.001 0.000 0.289 130 I C 0.008 176.206 176.117 0.134 0.000 1.021 130 I CA -0.786 60.557 61.300 0.070 0.000 1.224 130 I CB 1.404 39.428 38.000 0.041 0.000 1.376 130 I HN 0.030 nan 8.210 nan 0.000 0.470 131 A N 7.327 130.253 122.820 0.176 0.000 2.351 131 A HA 0.602 4.922 4.320 0.001 0.000 0.257 131 A C -0.853 176.827 177.584 0.160 0.000 1.087 131 A CA 0.039 52.217 52.037 0.235 0.000 0.798 131 A CB 0.305 19.486 19.000 0.301 0.000 1.033 131 A HN 0.726 nan 8.150 nan 0.000 0.488 132 Y N -1.438 118.864 120.300 0.005 0.000 2.513 132 Y HA 0.739 5.290 4.550 0.001 0.000 0.340 132 Y C 0.046 175.868 175.900 -0.131 0.000 1.055 132 Y CA -0.492 57.434 58.100 -0.290 0.000 1.020 132 Y CB 0.932 39.281 38.460 -0.185 0.000 1.301 132 Y HN 0.966 nan 8.280 nan 0.000 0.453 133 G N 0.347 109.119 108.800 -0.047 0.000 2.866 133 G HA2 0.678 4.639 3.960 0.001 0.000 0.289 133 G HA3 0.678 4.639 3.960 0.001 0.000 0.289 133 G C -1.239 173.792 174.900 0.219 0.000 1.396 133 G CA -0.516 44.593 45.100 0.015 0.000 0.848 133 G HN 1.097 nan 8.290 nan 0.000 0.515 134 T N -2.695 112.085 114.554 0.376 0.000 2.804 134 T HA 0.630 4.981 4.350 0.001 0.000 0.290 134 T C -0.765 174.281 174.700 0.576 0.000 1.099 134 T CA -0.670 61.648 62.100 0.362 0.000 1.011 134 T CB 1.490 70.575 68.868 0.362 0.000 1.291 134 T HN 0.927 nan 8.240 nan 0.000 0.523 135 L N 2.097 123.558 121.223 0.397 0.000 2.455 135 L HA 0.388 4.728 4.340 0.001 0.000 0.272 135 L C 0.155 177.185 176.870 0.267 0.000 1.174 135 L CA 0.150 55.214 54.840 0.374 0.000 0.869 135 L CB -0.089 42.136 42.059 0.277 0.000 1.130 135 L HN 0.742 nan 8.230 nan 0.000 0.474 136 D N 2.567 123.102 120.400 0.226 0.000 2.362 136 D HA 0.121 4.762 4.640 0.001 0.000 0.242 136 D C 0.432 176.785 176.300 0.089 0.000 1.132 136 D CA 0.667 54.715 54.000 0.081 0.000 0.907 136 D CB 1.167 42.008 40.800 0.069 0.000 1.195 136 D HN 0.738 nan 8.370 nan 0.000 0.429 137 S N 0.034 115.755 115.700 0.034 0.000 3.635 137 S HA -0.105 4.365 4.470 0.001 0.000 0.328 137 S C 0.321 174.993 174.600 0.120 0.000 1.135 137 S CA 0.762 59.003 58.200 0.069 0.000 0.942 137 S CB -1.382 61.872 63.200 0.090 0.000 0.930 137 S HN 0.772 nan 8.310 nan 0.000 0.512 138 G N 0.398 109.248 108.800 0.084 0.000 2.816 138 G HA2 0.628 4.588 3.960 0.001 0.000 0.288 138 G HA3 0.628 4.588 3.960 0.001 0.000 0.288 138 G C 0.647 175.557 174.900 0.018 0.000 1.334 138 G CA 0.121 45.254 45.100 0.055 0.000 0.978 138 G HN 0.659 nan 8.290 nan 0.000 0.493 139 S N -1.201 114.484 115.700 -0.025 0.000 2.423 139 S HA -0.104 4.367 4.470 0.001 0.000 0.231 139 S C 2.008 176.589 174.600 -0.031 0.000 1.014 139 S CA 2.023 60.207 58.200 -0.026 0.000 0.965 139 S CB -0.435 62.733 63.200 -0.054 0.000 0.785 139 S HN 0.448 nan 8.310 nan 0.000 0.495 140 T N 2.182 116.713 114.554 -0.038 0.000 2.777 140 T HA -0.025 4.326 4.350 0.001 0.000 0.266 140 T C 1.754 176.539 174.700 0.143 0.000 1.040 140 T CA 1.536 63.628 62.100 -0.012 0.000 1.141 140 T CB -0.270 68.594 68.868 -0.007 0.000 0.868 140 T HN 0.543 nan 8.240 nan 0.000 0.444 141 K N 0.766 121.248 120.400 0.136 0.000 2.057 141 K HA -0.144 4.177 4.320 0.001 0.000 0.206 141 K C 2.326 178.898 176.600 -0.047 0.000 1.050 141 K CA 1.403 57.784 56.287 0.157 0.000 0.935 141 K CB -0.062 32.468 32.500 0.049 0.000 0.715 141 K HN 0.133 nan 8.250 nan 0.000 0.439 142 E N 0.346 120.498 120.200 -0.081 0.000 2.085 142 E HA -0.215 4.136 4.350 0.001 0.000 0.194 142 E C 1.635 178.109 176.600 -0.210 0.000 0.994 142 E CA 1.395 57.695 56.400 -0.167 0.000 0.801 142 E CB -0.392 29.258 29.700 -0.084 0.000 0.743 142 E HN 0.370 nan 8.360 nan 0.000 0.453 143 F N -0.205 119.572 119.950 -0.287 0.000 2.063 143 F HA -0.262 4.265 4.527 0.001 0.000 0.298 143 F C 1.705 177.227 175.800 -0.464 0.000 1.109 143 F CA 1.793 59.549 58.000 -0.406 0.000 1.212 143 F CB -0.457 38.202 39.000 -0.568 0.000 0.973 143 F HN 0.069 nan 8.300 nan 0.000 0.480 144 F N 0.331 120.138 119.950 -0.238 0.000 2.325 144 F HA 0.000 4.528 4.527 0.001 0.000 0.299 144 F C 2.612 177.913 175.800 -0.832 0.000 1.090 144 F CA 1.372 59.181 58.000 -0.317 0.000 1.392 144 F CB -0.782 38.294 39.000 0.126 0.000 1.053 144 F HN -0.074 nan 8.300 nan 0.000 0.521 145 R N 0.292 120.099 120.500 -1.155 0.000 2.189 145 R HA -0.062 4.279 4.340 0.001 0.000 0.223 145 R C 1.433 177.331 176.300 -0.671 0.000 1.092 145 R CA 0.907 56.048 56.100 -1.599 0.000 0.989 145 R CB 0.102 29.705 30.300 -1.162 0.000 0.876 145 R HN 0.039 nan 8.270 nan 0.000 0.457 146 R N -0.644 119.559 120.500 -0.496 0.000 2.397 146 R HA 0.163 4.503 4.340 0.001 0.000 0.241 146 R C 0.108 176.233 176.300 -0.292 0.000 0.914 146 R CA 0.084 55.997 56.100 -0.312 0.000 1.071 146 R CB 0.691 30.834 30.300 -0.263 0.000 1.116 146 R HN -0.079 nan 8.270 nan 0.000 0.524 147 S N 1.870 117.347 115.700 -0.372 0.000 2.423 147 S HA 0.242 4.713 4.470 0.001 0.000 0.317 147 S C 0.042 174.616 174.600 -0.043 0.000 1.065 147 S CA -0.605 57.415 58.200 -0.300 0.000 1.111 147 S CB 0.420 63.222 63.200 -0.662 0.000 0.968 147 S HN 0.049 nan 8.310 nan 0.000 0.474 148 K N 3.922 124.311 120.400 -0.019 0.000 2.570 148 K HA 0.284 4.604 4.320 0.001 0.000 0.210 148 K C 0.333 176.941 176.600 0.013 0.000 1.048 148 K CA -0.414 55.893 56.287 0.034 0.000 1.167 148 K CB -0.779 31.738 32.500 0.028 0.000 0.892 148 K HN 0.631 nan 8.250 nan 0.000 0.480 149 I N -1.493 119.073 120.570 -0.007 0.000 2.754 149 I HA 0.231 4.401 4.170 0.001 0.000 0.285 149 I C 1.389 177.443 176.117 -0.105 0.000 1.166 149 I CA 0.057 61.301 61.300 -0.094 0.000 1.417 149 I CB 0.848 38.721 38.000 -0.211 0.000 1.382 149 I HN 0.152 nan 8.210 nan 0.000 0.588 150 A N 5.574 128.330 122.820 -0.107 0.000 1.863 150 A HA -0.213 4.108 4.320 0.001 0.000 0.218 150 A C 2.034 179.595 177.584 -0.038 0.000 1.233 150 A CA 3.277 55.280 52.037 -0.057 0.000 0.655 150 A CB -1.654 17.309 19.000 -0.062 0.000 0.839 150 A HN 0.877 nan 8.150 nan 0.000 0.454 151 V N -0.756 119.073 119.914 -0.141 0.000 2.231 151 V HA -0.330 3.790 4.120 0.001 0.000 0.250 151 V C 2.412 178.630 176.094 0.205 0.000 1.058 151 V CA 2.519 64.789 62.300 -0.050 0.000 1.022 151 V CB -1.396 30.312 31.823 -0.191 0.000 0.640 151 V HN 0.523 nan 8.190 nan 0.000 0.445 152 F N 0.489 120.579 119.950 0.233 0.000 2.102 152 F HA -0.125 4.403 4.527 0.001 0.000 0.298 152 F C 2.478 178.498 175.800 0.366 0.000 1.105 152 F CA 1.164 59.394 58.000 0.383 0.000 1.239 152 F CB -1.355 37.815 39.000 0.284 0.000 0.991 152 F HN 0.233 nan 8.300 nan 0.000 0.474 153 D N 0.711 121.349 120.400 0.397 0.000 2.133 153 D HA -0.226 4.414 4.640 0.001 0.000 0.195 153 D C 2.239 178.736 176.300 0.328 0.000 0.997 153 D CA 1.367 55.570 54.000 0.337 0.000 0.840 153 D CB -0.136 40.783 40.800 0.198 0.000 0.947 153 D HN 0.276 nan 8.370 nan 0.000 0.452 154 K N -0.422 120.132 120.400 0.257 0.000 2.057 154 K HA -0.131 4.189 4.320 0.001 0.000 0.207 154 K C 2.451 179.221 176.600 0.283 0.000 1.049 154 K CA 1.050 57.465 56.287 0.214 0.000 0.931 154 K CB -0.013 32.579 32.500 0.154 0.000 0.714 154 K HN 0.152 nan 8.250 nan 0.000 0.440 155 M N -0.485 119.340 119.600 0.376 0.000 2.099 155 M HA -0.181 4.300 4.480 0.001 0.000 0.262 155 M C 2.090 178.610 176.300 0.365 0.000 1.067 155 M CA 1.596 57.163 55.300 0.444 0.000 1.124 155 M CB -0.526 32.334 32.600 0.434 0.000 1.353 155 M HN 0.416 nan 8.290 nan 0.000 0.410 156 W N 1.273 122.693 121.300 0.201 0.000 2.338 156 W HA -0.232 4.428 4.660 0.001 0.000 0.304 156 W C 1.677 178.258 176.519 0.104 0.000 1.212 156 W CA 1.837 59.277 57.345 0.158 0.000 1.264 156 W CB -0.385 29.218 29.460 0.239 0.000 1.142 156 W HN 0.167 nan 8.180 nan 0.000 0.512 157 T N 0.441 114.986 114.554 -0.016 0.000 2.720 157 T HA -0.324 4.026 4.350 0.001 0.000 0.268 157 T C 1.337 175.930 174.700 -0.179 0.000 1.037 157 T CA 2.112 64.108 62.100 -0.173 0.000 1.144 157 T CB -0.932 67.948 68.868 0.020 0.000 0.864 157 T HN 0.423 nan 8.240 nan 0.000 0.444 158 Y N 1.465 121.680 120.300 -0.141 0.000 2.163 158 Y HA -0.052 4.498 4.550 0.001 0.000 0.288 158 Y C 2.218 177.941 175.900 -0.296 0.000 1.136 158 Y CA 1.214 59.207 58.100 -0.179 0.000 1.147 158 Y CB -0.527 37.858 38.460 -0.126 0.000 0.987 158 Y HN 0.125 nan 8.280 nan 0.000 0.509 159 M N 0.541 119.634 119.600 -0.845 0.000 2.099 159 M HA -0.155 4.326 4.480 0.001 0.000 0.262 159 M C 2.231 178.133 176.300 -0.664 0.000 1.067 159 M CA 2.271 56.985 55.300 -0.975 0.000 1.124 159 M CB -0.353 31.945 32.600 -0.504 0.000 1.353 159 M HN 0.314 nan 8.290 nan 0.000 0.410 160 R N -0.402 119.672 120.500 -0.711 0.000 2.241 160 R HA 0.010 4.351 4.340 0.001 0.000 0.224 160 R C 1.342 177.409 176.300 -0.389 0.000 1.101 160 R CA 1.669 57.356 56.100 -0.689 0.000 0.995 160 R CB -0.617 28.793 30.300 -1.484 0.000 0.870 160 R HN 0.099 nan 8.270 nan 0.000 0.463 161 S N -0.367 115.092 115.700 -0.402 0.000 2.526 161 S HA 0.406 4.877 4.470 0.001 0.000 0.220 161 S C 0.574 175.023 174.600 -0.252 0.000 1.017 161 S CA -0.103 57.940 58.200 -0.260 0.000 0.930 161 S CB 0.617 63.696 63.200 -0.202 0.000 0.856 161 S HN 0.549 nan 8.310 nan 0.000 0.497 162 A N 1.823 124.393 122.820 -0.415 0.000 2.507 162 A HA 0.476 4.796 4.320 0.001 0.000 0.235 162 A C 0.167 177.620 177.584 -0.219 0.000 1.070 162 A CA 0.322 52.121 52.037 -0.396 0.000 0.768 162 A CB 0.142 18.686 19.000 -0.760 0.000 1.011 162 A HN 0.289 nan 8.150 nan 0.000 0.502 163 E N 0.941 121.061 120.200 -0.132 0.000 2.347 163 E HA 0.520 4.870 4.350 0.001 0.000 0.285 163 E C -2.578 173.995 176.600 -0.046 0.000 0.925 163 E CA -1.088 55.265 56.400 -0.078 0.000 0.779 163 E CB 0.982 30.649 29.700 -0.056 0.000 1.233 163 E HN 0.654 nan 8.360 nan 0.000 0.414 164 P HA 0.177 nan 4.420 nan 0.000 0.272 164 P C -0.331 176.924 177.300 -0.075 0.000 1.240 164 P CA -0.589 62.482 63.100 -0.048 0.000 0.791 164 P CB 0.881 32.558 31.700 -0.038 0.000 0.978 165 S N -0.194 115.472 115.700 -0.057 0.000 2.563 165 S HA 0.002 4.472 4.470 0.001 0.000 0.294 165 S C 1.220 175.743 174.600 -0.129 0.000 1.279 165 S CA -0.255 57.905 58.200 -0.066 0.000 1.069 165 S CB -0.162 63.072 63.200 0.056 0.000 0.828 165 S HN 0.339 nan 8.310 nan 0.000 0.497 166 V N 3.620 123.347 119.914 -0.313 0.000 3.623 166 V HA 0.380 4.501 4.120 0.001 0.000 0.271 166 V C 0.268 176.256 176.094 -0.176 0.000 1.248 166 V CA -0.005 62.150 62.300 -0.242 0.000 1.156 166 V CB -1.198 30.395 31.823 -0.384 0.000 0.870 166 V HN 0.616 nan 8.190 nan 0.000 0.453 167 F N 1.526 121.537 119.950 0.102 0.000 2.371 167 F HA 0.709 5.237 4.527 0.001 0.000 0.329 167 F C 0.292 176.164 175.800 0.121 0.000 1.107 167 F CA -0.811 57.279 58.000 0.151 0.000 1.137 167 F CB 1.536 40.607 39.000 0.119 0.000 1.214 167 F HN 0.024 nan 8.300 nan 0.000 0.536 168 V N 0.016 120.156 119.914 0.377 0.000 3.040 168 V HA 0.585 4.705 4.120 0.001 0.000 0.312 168 V C 0.360 176.571 176.094 0.196 0.000 1.115 168 V CA -1.176 61.250 62.300 0.210 0.000 0.998 168 V CB 2.084 33.983 31.823 0.126 0.000 1.042 168 V HN 0.748 nan 8.190 nan 0.000 0.433 169 R N 0.877 121.450 120.500 0.123 0.000 2.119 169 R HA 0.213 4.554 4.340 0.001 0.000 0.222 169 R C 0.712 177.085 176.300 0.121 0.000 1.088 169 R CA 1.387 57.552 56.100 0.108 0.000 0.984 169 R CB 0.042 30.382 30.300 0.066 0.000 0.884 169 R HN 1.009 nan 8.270 nan 0.000 0.447 170 T N -5.151 109.472 114.554 0.115 0.000 2.816 170 T HA 0.215 4.565 4.350 0.001 0.000 0.299 170 T C 0.778 175.563 174.700 0.142 0.000 1.230 170 T CA -0.859 61.321 62.100 0.132 0.000 1.007 170 T CB 1.877 70.793 68.868 0.081 0.000 1.289 170 T HN -0.178 nan 8.240 nan 0.000 0.508 171 T N 1.082 115.748 114.554 0.186 0.000 2.746 171 T HA -0.017 4.333 4.350 0.001 0.000 0.267 171 T C 2.425 177.169 174.700 0.072 0.000 1.039 171 T CA 1.564 63.787 62.100 0.206 0.000 1.142 171 T CB -0.873 68.143 68.868 0.247 0.000 0.866 171 T HN 0.858 nan 8.240 nan 0.000 0.444 172 A N 1.580 124.438 122.820 0.064 0.000 1.917 172 A HA -0.224 4.096 4.320 0.001 0.000 0.219 172 A C 2.243 179.811 177.584 -0.027 0.000 1.182 172 A CA 2.164 54.219 52.037 0.029 0.000 0.633 172 A CB -0.737 18.284 19.000 0.034 0.000 0.819 172 A HN 0.663 nan 8.150 nan 0.000 0.448 173 E N -0.620 119.558 120.200 -0.037 0.000 2.051 173 E HA -0.102 4.249 4.350 0.001 0.000 0.192 173 E C 2.088 178.576 176.600 -0.186 0.000 0.991 173 E CA 1.157 57.511 56.400 -0.078 0.000 0.799 173 E CB -0.533 29.143 29.700 -0.039 0.000 0.748 173 E HN 0.477 nan 8.360 nan 0.000 0.449 174 G N 0.551 109.158 108.800 -0.323 0.000 2.440 174 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 174 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 174 G C 1.653 176.213 174.900 -0.566 0.000 1.154 174 G CA 1.057 45.661 45.100 -0.826 0.000 0.767 174 G HN 0.255 nan 8.290 nan 0.000 0.552 175 V N 1.406 121.143 119.914 -0.295 0.000 2.358 175 V HA -0.061 4.059 4.120 0.001 0.000 0.246 175 V C 3.316 179.391 176.094 -0.032 0.000 1.047 175 V CA 1.877 64.135 62.300 -0.069 0.000 1.035 175 V CB -0.770 31.072 31.823 0.032 0.000 0.658 175 V HN 0.470 nan 8.190 nan 0.000 0.452 176 A N 0.054 122.842 122.820 -0.053 0.000 1.940 176 A HA -0.280 4.040 4.320 0.001 0.000 0.219 176 A C 2.368 179.921 177.584 -0.052 0.000 1.176 176 A CA 2.208 54.222 52.037 -0.038 0.000 0.631 176 A CB -0.557 18.418 19.000 -0.041 0.000 0.814 176 A HN 0.511 nan 8.150 nan 0.000 0.446 177 R N -0.527 119.906 120.500 -0.111 0.000 2.070 177 R HA -0.083 4.257 4.340 0.001 0.000 0.233 177 R C 1.977 178.279 176.300 0.002 0.000 1.137 177 R CA 1.709 57.708 56.100 -0.169 0.000 0.945 177 R CB -0.554 29.472 30.300 -0.456 0.000 0.845 177 R HN 0.249 nan 8.270 nan 0.000 0.430 178 V N 1.243 121.259 119.914 0.171 0.000 2.250 178 V HA -0.342 3.778 4.120 0.001 0.000 0.250 178 V C 2.463 178.634 176.094 0.128 0.000 1.060 178 V CA 2.341 64.791 62.300 0.250 0.000 1.030 178 V CB -0.520 31.433 31.823 0.217 0.000 0.643 178 V HN 0.418 nan 8.190 nan 0.000 0.445 179 R N 0.111 120.656 120.500 0.074 0.000 2.152 179 R HA -0.144 4.197 4.340 0.001 0.000 0.232 179 R C 2.178 178.501 176.300 0.038 0.000 1.117 179 R CA 1.538 57.669 56.100 0.051 0.000 0.981 179 R CB -0.168 30.153 30.300 0.035 0.000 0.870 179 R HN 0.699 nan 8.270 nan 0.000 0.451 180 K N -1.332 119.083 120.400 0.025 0.000 2.353 180 K HA 0.186 4.507 4.320 0.001 0.000 0.195 180 K C 0.765 177.378 176.600 0.021 0.000 1.031 180 K CA 0.381 56.676 56.287 0.013 0.000 1.079 180 K CB 0.723 33.218 32.500 -0.008 0.000 0.857 180 K HN -0.185 nan 8.250 nan 0.000 0.535 181 S N 1.707 117.434 115.700 0.045 0.000 2.679 181 S HA 0.168 4.639 4.470 0.001 0.000 0.233 181 S C -0.477 174.164 174.600 0.069 0.000 0.951 181 S CA -0.348 57.888 58.200 0.060 0.000 0.973 181 S CB -0.164 63.098 63.200 0.102 0.000 0.778 181 S HN 0.319 nan 8.310 nan 0.000 0.477 182 K N 0.490 120.922 120.400 0.053 0.000 2.975 182 K HA -0.262 4.059 4.320 0.001 0.000 0.257 182 K C 0.908 177.540 176.600 0.054 0.000 1.005 182 K CA 0.426 56.741 56.287 0.046 0.000 0.738 182 K CB -1.961 30.560 32.500 0.035 0.000 1.236 182 K HN 0.662 nan 8.250 nan 0.000 0.483 183 G N -0.308 108.535 108.800 0.072 0.000 2.175 183 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 183 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 183 G C 0.576 175.524 174.900 0.081 0.000 0.982 183 G CA 0.431 45.573 45.100 0.069 0.000 0.641 183 G HN 0.197 nan 8.290 nan 0.000 0.527 184 K N -0.729 119.734 120.400 0.104 0.000 2.404 184 K HA 0.271 4.591 4.320 0.001 0.000 0.194 184 K C -0.053 176.666 176.600 0.197 0.000 1.023 184 K CA -0.110 56.248 56.287 0.117 0.000 1.094 184 K CB 0.318 32.876 32.500 0.097 0.000 0.841 184 K HN 0.567 nan 8.250 nan 0.000 0.523 185 Y N 0.358 120.700 120.300 0.070 0.000 2.373 185 Y HA 0.491 5.042 4.550 0.001 0.000 0.336 185 Y C -1.153 174.823 175.900 0.127 0.000 0.979 185 Y CA -1.252 56.907 58.100 0.100 0.000 1.080 185 Y CB 1.433 39.936 38.460 0.071 0.000 1.190 185 Y HN -0.022 nan 8.280 nan 0.000 0.446 186 A N 4.898 127.475 122.820 -0.406 0.000 2.337 186 A HA 0.664 4.985 4.320 0.001 0.000 0.331 186 A C -2.382 174.965 177.584 -0.394 0.000 1.137 186 A CA -0.567 51.321 52.037 -0.248 0.000 0.807 186 A CB 0.889 19.821 19.000 -0.113 0.000 1.250 186 A HN 0.712 nan 8.150 nan 0.000 0.468 187 Y N 1.336 121.520 120.300 -0.193 0.000 2.338 187 Y HA 0.582 5.132 4.550 0.001 0.000 0.333 187 Y C -1.122 174.800 175.900 0.037 0.000 0.968 187 Y CA -1.081 56.990 58.100 -0.047 0.000 1.123 187 Y CB 1.389 39.938 38.460 0.149 0.000 1.165 187 Y HN 0.562 nan 8.280 nan 0.000 0.452 188 L N 8.065 129.077 121.223 -0.353 0.000 2.265 188 L HA 0.623 4.963 4.340 0.001 0.000 0.288 188 L C -0.562 176.015 176.870 -0.487 0.000 1.058 188 L CA -0.431 54.255 54.840 -0.256 0.000 0.809 188 L CB 0.683 42.740 42.059 -0.003 0.000 1.179 188 L HN 0.700 nan 8.230 nan 0.000 0.429 189 L N 0.102 121.147 121.223 -0.297 0.000 2.720 189 L HA 0.587 4.928 4.340 0.001 0.000 0.261 189 L C -1.087 175.726 176.870 -0.095 0.000 1.046 189 L CA -1.067 53.640 54.840 -0.222 0.000 0.886 189 L CB 1.948 43.903 42.059 -0.173 0.000 1.493 189 L HN 0.371 nan 8.230 nan 0.000 0.407 190 E N 0.641 120.811 120.200 -0.050 0.000 2.373 190 E HA 0.123 4.473 4.350 0.001 0.000 0.267 190 E C 0.860 177.478 176.600 0.031 0.000 1.032 190 E CA 0.413 56.788 56.400 -0.041 0.000 0.889 190 E CB 1.421 31.109 29.700 -0.019 0.000 0.984 190 E HN 0.744 nan 8.360 nan 0.000 0.425 191 S N 1.685 117.380 115.700 -0.009 0.000 2.383 191 S HA -0.267 4.204 4.470 0.001 0.000 0.229 191 S C 1.996 176.677 174.600 0.134 0.000 1.030 191 S CA 1.863 60.084 58.200 0.036 0.000 1.002 191 S CB -0.933 62.254 63.200 -0.021 0.000 0.829 191 S HN 0.741 nan 8.310 nan 0.000 0.467 192 T N 1.343 115.989 114.554 0.152 0.000 2.665 192 T HA -0.145 4.205 4.350 0.001 0.000 0.268 192 T C 1.897 176.922 174.700 0.541 0.000 1.035 192 T CA 1.808 64.108 62.100 0.332 0.000 1.151 192 T CB -0.755 68.351 68.868 0.396 0.000 0.862 192 T HN 0.450 nan 8.240 nan 0.000 0.438 193 M N 1.088 120.933 119.600 0.409 0.000 2.236 193 M HA 0.057 4.537 4.480 0.001 0.000 0.266 193 M C 2.582 179.081 176.300 0.332 0.000 1.070 193 M CA 1.129 56.652 55.300 0.372 0.000 1.137 193 M CB -0.600 32.181 32.600 0.302 0.000 1.378 193 M HN 0.204 nan 8.290 nan 0.000 0.426 194 N N 1.132 119.988 118.700 0.261 0.000 2.036 194 N HA -0.189 4.551 4.740 0.001 0.000 0.195 194 N C 1.410 177.053 175.510 0.221 0.000 1.037 194 N CA 1.820 54.996 53.050 0.211 0.000 0.855 194 N CB -0.115 38.460 38.487 0.146 0.000 1.033 194 N HN 0.395 nan 8.380 nan 0.000 0.423 195 E N -1.198 119.163 120.200 0.268 0.000 2.085 195 E HA -0.225 4.126 4.350 0.001 0.000 0.194 195 E C 1.804 178.588 176.600 0.306 0.000 0.994 195 E CA 1.122 57.702 56.400 0.299 0.000 0.801 195 E CB -0.299 29.613 29.700 0.354 0.000 0.743 195 E HN 0.478 nan 8.360 nan 0.000 0.453 196 Y N 1.469 121.902 120.300 0.222 0.000 2.097 196 Y HA -0.251 4.299 4.550 0.001 0.000 0.282 196 Y C 2.020 177.898 175.900 -0.037 0.000 1.152 196 Y CA 1.447 59.505 58.100 -0.071 0.000 1.136 196 Y CB -0.107 38.133 38.460 -0.366 0.000 0.975 196 Y HN -0.022 nan 8.280 nan 0.000 0.498 197 I N 0.785 121.379 120.570 0.040 0.000 2.286 197 I HA -0.286 3.884 4.170 0.001 0.000 0.248 197 I C 2.374 178.455 176.117 -0.061 0.000 1.115 197 I CA 1.835 63.116 61.300 -0.031 0.000 1.392 197 I CB -1.315 36.758 38.000 0.122 0.000 1.065 197 I HN 0.436 nan 8.210 nan 0.000 0.418 198 E N 0.625 120.833 120.200 0.014 0.000 2.267 198 E HA -0.229 4.121 4.350 0.001 0.000 0.197 198 E C 1.225 177.820 176.600 -0.007 0.000 0.998 198 E CA 0.921 57.339 56.400 0.030 0.000 0.830 198 E CB 0.247 29.997 29.700 0.084 0.000 0.751 198 E HN 0.419 nan 8.360 nan 0.000 0.491 199 Q N 0.355 120.105 119.800 -0.084 0.000 2.204 199 Q HA 0.142 4.483 4.340 0.001 0.000 0.209 199 Q C -0.478 175.416 176.000 -0.176 0.000 0.861 199 Q CA 0.129 55.877 55.803 -0.091 0.000 0.971 199 Q CB 0.744 29.445 28.738 -0.061 0.000 1.095 199 Q HN 0.052 nan 8.270 nan 0.000 0.486 200 R N 0.517 120.904 120.500 -0.188 0.000 2.670 200 R HA 0.422 4.763 4.340 0.001 0.000 0.289 200 R C -0.063 176.192 176.300 -0.074 0.000 0.965 200 R CA -0.718 55.281 56.100 -0.168 0.000 0.899 200 R CB 1.475 31.631 30.300 -0.240 0.000 1.173 200 R HN -0.031 nan 8.270 nan 0.000 0.456 201 K N 2.635 123.008 120.400 -0.045 0.000 2.469 201 K HA 0.050 4.370 4.320 0.001 0.000 0.274 201 K C -1.302 175.292 176.600 -0.010 0.000 0.983 201 K CA -0.859 55.418 56.287 -0.017 0.000 0.974 201 K CB 0.439 32.935 32.500 -0.007 0.000 0.913 201 K HN 0.324 nan 8.250 nan 0.000 0.493 202 P HA 0.040 nan 4.420 nan 0.000 0.253 202 P C -0.643 176.660 177.300 0.006 0.000 1.281 202 P CA 0.049 63.153 63.100 0.005 0.000 0.792 202 P CB -0.287 31.420 31.700 0.011 0.000 1.193 203 c N 1.362 119.963 118.600 0.000 0.000 4.350 203 c HA -0.111 4.459 4.570 0.001 0.000 0.302 203 c C 1.165 175.265 174.090 0.016 0.000 1.390 203 c CA 1.040 57.371 56.329 0.004 0.000 2.016 203 c CB -2.944 39.568 42.510 0.004 0.000 1.271 203 c HN 0.524 nan 8.230 nan 0.000 0.760 204 D N -0.653 119.759 120.400 0.021 0.000 2.433 204 D HA 0.142 4.782 4.640 0.001 0.000 0.211 204 D C 0.547 176.871 176.300 0.039 0.000 1.114 204 D CA 0.793 54.810 54.000 0.029 0.000 0.837 204 D CB 0.021 40.837 40.800 0.028 0.000 0.984 204 D HN 0.675 nan 8.370 nan 0.000 0.505 205 T N -1.183 113.397 114.554 0.044 0.000 2.940 205 T HA 0.722 5.073 4.350 0.001 0.000 0.288 205 T C 0.144 174.879 174.700 0.057 0.000 1.033 205 T CA -0.962 61.173 62.100 0.059 0.000 1.033 205 T CB 2.155 71.069 68.868 0.077 0.000 1.079 205 T HN 0.226 nan 8.240 nan 0.000 0.496 206 M N -0.103 119.535 119.600 0.063 0.000 2.520 206 M HA 0.583 5.064 4.480 0.001 0.000 0.283 206 M C -1.099 175.241 176.300 0.066 0.000 1.237 206 M CA -1.126 54.211 55.300 0.062 0.000 0.885 206 M CB 2.409 35.037 32.600 0.048 0.000 1.727 206 M HN 0.644 nan 8.290 nan 0.000 0.468 207 K N 2.515 122.956 120.400 0.069 0.000 2.339 207 K HA 0.524 4.845 4.320 0.001 0.000 0.286 207 K C -0.972 175.653 176.600 0.041 0.000 1.050 207 K CA -0.550 55.773 56.287 0.060 0.000 0.956 207 K CB 0.781 33.324 32.500 0.071 0.000 0.990 207 K HN 0.677 nan 8.250 nan 0.000 0.475 208 V N 1.255 121.186 119.914 0.029 0.000 2.628 208 V HA 0.900 5.020 4.120 0.001 0.000 0.306 208 V C 0.227 176.328 176.094 0.012 0.000 1.045 208 V CA 0.175 62.485 62.300 0.018 0.000 0.905 208 V CB 0.712 32.541 31.823 0.011 0.000 0.997 208 V HN 1.100 nan 8.190 nan 0.000 0.436 209 G N 2.382 111.188 108.800 0.010 0.000 2.760 209 G HA2 0.366 4.326 3.960 0.001 0.000 0.246 209 G HA3 0.366 4.326 3.960 0.001 0.000 0.246 209 G C 0.113 175.018 174.900 0.008 0.000 1.359 209 G CA -0.035 45.071 45.100 0.010 0.000 0.861 209 G HN 2.074 nan 8.290 nan 0.000 0.541 210 G N -0.769 108.036 108.800 0.008 0.000 2.552 210 G HA2 0.598 4.558 3.960 0.001 0.000 0.324 210 G HA3 0.598 4.558 3.960 0.001 0.000 0.324 210 G C -0.104 174.788 174.900 -0.014 0.000 1.217 210 G CA -0.321 44.778 45.100 -0.002 0.000 0.989 210 G HN 0.835 nan 8.290 nan 0.000 0.490 211 N N -0.699 117.978 118.700 -0.037 0.000 2.479 211 N HA 0.102 4.842 4.740 0.001 0.000 0.257 211 N C 0.885 176.350 175.510 -0.074 0.000 1.232 211 N CA -0.534 52.469 53.050 -0.079 0.000 0.920 211 N CB 1.497 39.921 38.487 -0.105 0.000 1.105 211 N HN 0.123 nan 8.380 nan 0.000 0.444 212 L N 0.456 121.586 121.223 -0.154 0.000 2.509 212 L HA 0.132 4.472 4.340 0.001 0.000 0.222 212 L C 0.263 177.041 176.870 -0.153 0.000 1.123 212 L CA 0.931 55.691 54.840 -0.133 0.000 0.856 212 L CB -0.743 41.081 42.059 -0.392 0.000 0.985 212 L HN 0.665 nan 8.230 nan 0.000 0.456 213 D N -4.102 116.159 120.400 -0.230 0.000 2.710 213 D HA 0.275 4.915 4.640 0.001 0.000 0.276 213 D C -0.929 175.261 176.300 -0.184 0.000 1.267 213 D CA -0.579 53.308 54.000 -0.189 0.000 0.772 213 D CB 0.901 41.524 40.800 -0.295 0.000 1.299 213 D HN -0.279 nan 8.370 nan 0.000 0.421 214 S N -0.632 114.980 115.700 -0.147 0.000 2.502 214 S HA 0.778 5.248 4.470 0.001 0.000 0.304 214 S C -0.445 174.050 174.600 -0.175 0.000 1.097 214 S CA -0.849 57.257 58.200 -0.156 0.000 1.045 214 S CB 1.373 64.504 63.200 -0.116 0.000 1.019 214 S HN 0.633 nan 8.310 nan 0.000 0.481 215 K N 0.815 121.080 120.400 -0.224 0.000 2.491 215 K HA 0.801 5.122 4.320 0.001 0.000 0.275 215 K C -0.604 175.802 176.600 -0.323 0.000 0.982 215 K CA -1.299 54.842 56.287 -0.244 0.000 0.794 215 K CB 0.735 33.092 32.500 -0.239 0.000 1.488 215 K HN 0.666 nan 8.250 nan 0.000 0.360 216 G N -0.291 108.296 108.800 -0.354 0.000 2.684 216 G HA2 0.557 4.517 3.960 0.001 0.000 0.290 216 G HA3 0.557 4.517 3.960 0.001 0.000 0.290 216 G C -1.982 172.665 174.900 -0.421 0.000 1.425 216 G CA -0.626 44.203 45.100 -0.452 0.000 0.822 216 G HN 0.275 nan 8.290 nan 0.000 0.482 217 Y N -0.123 119.891 120.300 -0.477 0.000 2.308 217 Y HA 0.649 5.199 4.550 0.001 0.000 0.329 217 Y C 0.930 176.571 175.900 -0.432 0.000 1.111 217 Y CA -0.990 56.780 58.100 -0.550 0.000 1.179 217 Y CB 1.830 39.710 38.460 -0.968 0.000 1.201 217 Y HN 0.672 nan 8.280 nan 0.000 0.483 218 G N 2.957 111.867 108.800 0.184 0.000 2.524 218 G HA2 0.570 4.531 3.960 0.001 0.000 0.310 218 G HA3 0.570 4.531 3.960 0.001 0.000 0.310 218 G C -1.088 174.204 174.900 0.653 0.000 1.279 218 G CA -0.898 44.477 45.100 0.459 0.000 0.974 218 G HN 0.439 nan 8.290 nan 0.000 0.484 219 I N 1.416 122.295 120.570 0.515 0.000 2.533 219 I HA 0.336 4.507 4.170 0.001 0.000 0.284 219 I C 0.815 177.002 176.117 0.116 0.000 1.109 219 I CA -0.234 61.219 61.300 0.256 0.000 1.412 219 I CB 0.713 38.788 38.000 0.124 0.000 1.396 219 I HN 0.484 nan 8.210 nan 0.000 0.543 220 A N 5.918 128.705 122.820 -0.054 0.000 2.324 220 A HA 0.828 5.148 4.320 0.001 0.000 0.330 220 A C 0.159 177.598 177.584 -0.242 0.000 1.165 220 A CA -0.376 51.461 52.037 -0.332 0.000 0.813 220 A CB 1.186 19.816 19.000 -0.616 0.000 1.197 220 A HN 0.801 nan 8.150 nan 0.000 0.484 221 T N -0.522 113.872 114.554 -0.267 0.000 2.901 221 T HA 0.780 5.131 4.350 0.001 0.000 0.293 221 T C -3.200 171.362 174.700 -0.230 0.000 1.084 221 T CA -2.141 59.838 62.100 -0.203 0.000 1.008 221 T CB 1.508 70.292 68.868 -0.140 0.000 1.170 221 T HN 0.320 nan 8.240 nan 0.000 0.509 222 P HA 0.358 nan 4.420 nan 0.000 0.272 222 P C -0.542 176.663 177.300 -0.158 0.000 1.223 222 P CA -0.613 62.374 63.100 -0.189 0.000 0.784 222 P CB 0.337 31.946 31.700 -0.151 0.000 0.923 223 K N 1.803 122.109 120.400 -0.157 0.000 2.511 223 K HA 0.251 4.572 4.320 0.001 0.000 0.280 223 K C 1.242 177.790 176.600 -0.086 0.000 1.008 223 K CA 1.517 57.733 56.287 -0.119 0.000 1.050 223 K CB -0.993 31.441 32.500 -0.109 0.000 0.889 223 K HN 0.747 nan 8.250 nan 0.000 0.484 224 G N 2.641 111.400 108.800 -0.068 0.000 2.283 224 G HA2 -0.311 3.649 3.960 0.001 0.000 0.280 224 G HA3 -0.311 3.649 3.960 0.001 0.000 0.280 224 G C 0.040 174.908 174.900 -0.052 0.000 1.029 224 G CA 0.644 45.714 45.100 -0.050 0.000 0.840 224 G HN 0.772 nan 8.290 nan 0.000 0.505 225 S N -0.744 114.917 115.700 -0.065 0.000 2.601 225 S HA 0.597 5.067 4.470 0.001 0.000 0.271 225 S C 1.923 176.493 174.600 -0.050 0.000 1.305 225 S CA 0.750 58.910 58.200 -0.065 0.000 1.022 225 S CB 1.458 64.606 63.200 -0.088 0.000 0.940 225 S HN 1.500 nan 8.310 nan 0.000 0.525 226 S N 2.955 118.628 115.700 -0.045 0.000 2.442 226 S HA -0.083 4.388 4.470 0.001 0.000 0.236 226 S C 1.495 176.081 174.600 -0.023 0.000 1.007 226 S CA 0.615 58.797 58.200 -0.029 0.000 0.965 226 S CB -0.589 62.596 63.200 -0.025 0.000 0.773 226 S HN 0.598 nan 8.310 nan 0.000 0.504 227 L N 2.090 123.287 121.223 -0.043 0.000 2.341 227 L HA 0.312 4.653 4.340 0.001 0.000 0.214 227 L C 2.617 179.482 176.870 -0.008 0.000 1.115 227 L CA 0.904 55.725 54.840 -0.031 0.000 0.820 227 L CB -1.512 40.488 42.059 -0.098 0.000 0.944 227 L HN 0.441 nan 8.230 nan 0.000 0.452 228 G N -0.135 108.650 108.800 -0.025 0.000 2.476 228 G HA2 -0.420 3.541 3.960 0.001 0.000 0.218 228 G HA3 -0.420 3.541 3.960 0.001 0.000 0.218 228 G C 1.557 176.464 174.900 0.011 0.000 1.164 228 G CA 1.185 46.276 45.100 -0.014 0.000 0.768 228 G HN 0.441 nan 8.290 nan 0.000 0.560 229 N N 1.275 119.982 118.700 0.012 0.000 2.018 229 N HA -0.076 4.665 4.740 0.001 0.000 0.196 229 N C 2.420 177.950 175.510 0.034 0.000 1.043 229 N CA 2.323 55.386 53.050 0.021 0.000 0.856 229 N CB -0.603 37.894 38.487 0.017 0.000 1.042 229 N HN 0.276 nan 8.380 nan 0.000 0.423 230 A N -0.038 122.809 122.820 0.045 0.000 1.898 230 A HA -0.040 4.281 4.320 0.001 0.000 0.216 230 A C 2.548 180.171 177.584 0.065 0.000 1.181 230 A CA 1.570 53.643 52.037 0.060 0.000 0.620 230 A CB -0.987 18.063 19.000 0.083 0.000 0.819 230 A HN 0.198 nan 8.150 nan 0.000 0.442 231 V N 1.061 121.020 119.914 0.074 0.000 2.252 231 V HA -0.339 3.782 4.120 0.001 0.000 0.249 231 V C 2.515 178.640 176.094 0.053 0.000 1.056 231 V CA 2.585 64.928 62.300 0.071 0.000 1.022 231 V CB -1.095 30.767 31.823 0.064 0.000 0.641 231 V HN 0.806 nan 8.190 nan 0.000 0.445 232 N N 0.137 118.868 118.700 0.052 0.000 2.061 232 N HA -0.183 4.558 4.740 0.001 0.000 0.193 232 N C 1.622 177.157 175.510 0.042 0.000 1.030 232 N CA 1.913 54.996 53.050 0.056 0.000 0.856 232 N CB -0.357 38.160 38.487 0.051 0.000 1.023 232 N HN 0.485 nan 8.380 nan 0.000 0.424 233 L N -0.451 120.792 121.223 0.033 0.000 2.093 233 L HA -0.040 4.300 4.340 0.001 0.000 0.208 233 L C 2.507 179.378 176.870 0.002 0.000 1.085 233 L CA 1.096 55.949 54.840 0.021 0.000 0.755 233 L CB -0.668 41.406 42.059 0.025 0.000 0.904 233 L HN 0.236 nan 8.230 nan 0.000 0.435 234 A N 0.001 122.820 122.820 -0.001 0.000 1.877 234 A HA -0.152 4.169 4.320 0.001 0.000 0.216 234 A C 2.374 179.914 177.584 -0.073 0.000 1.186 234 A CA 1.830 53.834 52.037 -0.055 0.000 0.620 234 A CB -0.881 18.100 19.000 -0.032 0.000 0.822 234 A HN 0.167 nan 8.150 nan 0.000 0.443 235 V N 0.282 120.189 119.914 -0.012 0.000 2.287 235 V HA -0.301 3.819 4.120 0.001 0.000 0.248 235 V C 2.594 178.703 176.094 0.024 0.000 1.053 235 V CA 2.090 64.405 62.300 0.026 0.000 1.027 235 V CB -0.855 31.029 31.823 0.101 0.000 0.646 235 V HN 0.575 nan 8.190 nan 0.000 0.447 236 L N -0.307 120.928 121.223 0.019 0.000 2.012 236 L HA -0.257 4.083 4.340 0.001 0.000 0.210 236 L C 2.615 179.478 176.870 -0.012 0.000 1.073 236 L CA 2.232 57.080 54.840 0.013 0.000 0.748 236 L CB -0.671 41.396 42.059 0.013 0.000 0.891 236 L HN 0.310 nan 8.230 nan 0.000 0.431 237 K N 0.463 120.836 120.400 -0.045 0.000 2.057 237 K HA -0.170 4.150 4.320 0.001 0.000 0.207 237 K C 2.161 178.702 176.600 -0.099 0.000 1.049 237 K CA 1.190 57.432 56.287 -0.074 0.000 0.931 237 K CB -0.050 32.382 32.500 -0.113 0.000 0.714 237 K HN 0.221 nan 8.250 nan 0.000 0.440 238 L N 0.980 122.125 121.223 -0.130 0.000 2.046 238 L HA -0.209 4.131 4.340 0.001 0.000 0.208 238 L C 2.417 179.273 176.870 -0.024 0.000 1.077 238 L CA 1.184 55.959 54.840 -0.109 0.000 0.747 238 L CB -0.643 41.347 42.059 -0.115 0.000 0.896 238 L HN 0.336 nan 8.230 nan 0.000 0.432 239 N N 0.511 119.216 118.700 0.008 0.000 2.120 239 N HA -0.210 4.531 4.740 0.001 0.000 0.188 239 N C 1.726 177.249 175.510 0.021 0.000 1.024 239 N CA 1.521 54.593 53.050 0.038 0.000 0.852 239 N CB 0.039 38.557 38.487 0.053 0.000 1.003 239 N HN 0.301 nan 8.380 nan 0.000 0.424 240 E N -0.341 119.863 120.200 0.006 0.000 2.204 240 E HA -0.100 4.250 4.350 0.001 0.000 0.194 240 E C 1.346 177.950 176.600 0.005 0.000 0.989 240 E CA 0.669 57.072 56.400 0.005 0.000 0.824 240 E CB 0.002 29.702 29.700 0.001 0.000 0.756 240 E HN 0.565 nan 8.360 nan 0.000 0.477 241 Q N -0.850 118.950 119.800 -0.001 0.000 2.403 241 Q HA 0.079 4.420 4.340 0.001 0.000 0.203 241 Q C 1.035 177.045 176.000 0.015 0.000 0.932 241 Q CA 0.411 56.218 55.803 0.006 0.000 0.945 241 Q CB 0.844 29.582 28.738 0.000 0.000 1.045 241 Q HN 0.389 nan 8.270 nan 0.000 0.511 242 G N 0.946 109.759 108.800 0.020 0.000 2.205 242 G HA2 -0.316 3.644 3.960 0.001 0.000 0.261 242 G HA3 -0.316 3.644 3.960 0.001 0.000 0.261 242 G C 0.662 175.587 174.900 0.041 0.000 0.980 242 G CA 0.339 45.458 45.100 0.031 0.000 0.632 242 G HN 0.405 nan 8.290 nan 0.000 0.533 243 L N 0.660 121.902 121.223 0.032 0.000 2.012 243 L HA 0.004 4.345 4.340 0.001 0.000 0.210 243 L C 2.866 179.771 176.870 0.057 0.000 1.073 243 L CA 2.652 57.511 54.840 0.032 0.000 0.748 243 L CB -0.807 41.255 42.059 0.005 0.000 0.891 243 L HN 0.502 nan 8.230 nan 0.000 0.431 244 L N -0.344 120.926 121.223 0.078 0.000 1.989 244 L HA -0.280 4.061 4.340 0.001 0.000 0.211 244 L C 2.406 179.395 176.870 0.199 0.000 1.071 244 L CA 1.796 56.732 54.840 0.160 0.000 0.749 244 L CB -1.081 41.095 42.059 0.196 0.000 0.890 244 L HN 0.280 nan 8.230 nan 0.000 0.431 245 D N 0.168 120.647 120.400 0.132 0.000 2.158 245 D HA -0.220 4.420 4.640 0.001 0.000 0.197 245 D C 2.095 178.475 176.300 0.132 0.000 0.995 245 D CA 1.331 55.399 54.000 0.113 0.000 0.846 245 D CB -0.070 40.772 40.800 0.069 0.000 0.941 245 D HN 0.324 nan 8.370 nan 0.000 0.456 246 K N 0.339 120.808 120.400 0.114 0.000 2.002 246 K HA -0.156 4.164 4.320 0.001 0.000 0.209 246 K C 2.101 178.792 176.600 0.152 0.000 1.048 246 K CA 0.705 57.055 56.287 0.104 0.000 0.930 246 K CB -0.089 32.451 32.500 0.067 0.000 0.714 246 K HN -0.061 nan 8.250 nan 0.000 0.438 247 L N 1.887 123.223 121.223 0.188 0.000 2.079 247 L HA -0.157 4.183 4.340 0.001 0.000 0.210 247 L C 2.430 179.654 176.870 0.590 0.000 1.081 247 L CA 1.771 56.795 54.840 0.307 0.000 0.752 247 L CB -0.797 41.312 42.059 0.083 0.000 0.896 247 L HN 0.245 nan 8.230 nan 0.000 0.433 248 K N -0.633 120.087 120.400 0.533 0.000 2.057 248 K HA -0.170 4.151 4.320 0.001 0.000 0.207 248 K C 1.958 178.798 176.600 0.400 0.000 1.049 248 K CA 1.369 57.887 56.287 0.385 0.000 0.931 248 K CB -0.003 32.504 32.500 0.010 0.000 0.714 248 K HN 0.256 nan 8.250 nan 0.000 0.440 249 N N 1.114 119.998 118.700 0.307 0.000 2.120 249 N HA -0.186 4.554 4.740 0.001 0.000 0.188 249 N C 1.518 177.176 175.510 0.247 0.000 1.024 249 N CA 1.243 54.478 53.050 0.308 0.000 0.852 249 N CB -0.171 38.438 38.487 0.203 0.000 1.003 249 N HN 0.308 nan 8.380 nan 0.000 0.424 250 K N -0.490 119.996 120.400 0.144 0.000 2.097 250 K HA -0.129 4.192 4.320 0.001 0.000 0.206 250 K C 1.408 177.891 176.600 -0.194 0.000 1.049 250 K CA 1.207 57.426 56.287 -0.113 0.000 0.933 250 K CB -0.097 32.214 32.500 -0.315 0.000 0.717 250 K HN 0.228 nan 8.250 nan 0.000 0.442 251 W N -1.218 120.261 121.300 0.299 0.000 2.872 251 W HA 0.129 4.790 4.660 0.000 0.000 0.266 251 W C 1.818 178.384 176.519 0.078 0.000 1.276 251 W CA -0.821 56.631 57.345 0.178 0.000 1.471 251 W CB 0.185 29.745 29.460 0.166 0.000 1.071 251 W HN 0.127 nan 8.180 nan 0.000 0.619 252 W N -1.686 119.682 121.300 0.113 0.000 2.783 252 W HA -0.033 4.627 4.660 0.001 0.000 0.287 252 W C 1.604 177.946 176.519 -0.294 0.000 1.085 252 W CA 0.921 58.157 57.345 -0.182 0.000 1.646 252 W CB -0.912 28.128 29.460 -0.700 0.000 1.135 252 W HN -0.168 nan 8.180 nan 0.000 0.548 253 Y N 0.465 120.986 120.300 0.367 0.000 2.441 253 Y HA -0.017 4.533 4.550 0.001 0.000 0.288 253 Y C 2.059 178.026 175.900 0.112 0.000 1.118 253 Y CA 0.507 58.726 58.100 0.200 0.000 1.215 253 Y CB -1.003 37.558 38.460 0.169 0.000 1.118 253 Y HN -0.174 nan 8.280 nan 0.000 0.547 254 D N 0.639 121.169 120.400 0.216 0.000 2.218 254 D HA -0.105 4.536 4.640 0.001 0.000 0.204 254 D C 0.458 176.790 176.300 0.053 0.000 0.976 254 D CA 1.274 55.333 54.000 0.098 0.000 0.853 254 D CB -0.145 40.676 40.800 0.035 0.000 0.939 254 D HN 0.251 nan 8.370 nan 0.000 0.481 255 K N 0.633 121.068 120.400 0.058 0.000 2.598 255 K HA 0.437 4.757 4.320 0.001 0.000 0.226 255 K C -0.009 176.607 176.600 0.025 0.000 1.156 255 K CA -0.262 56.049 56.287 0.040 0.000 1.122 255 K CB 1.198 33.737 32.500 0.064 0.000 1.739 255 K HN -0.063 nan 8.250 nan 0.000 0.472 256 G N 1.251 110.070 108.800 0.032 0.000 2.643 256 G HA2 0.192 4.152 3.960 0.001 0.000 0.305 256 G HA3 0.192 4.152 3.960 0.001 0.000 0.305 256 G C -0.118 174.788 174.900 0.010 0.000 1.387 256 G CA -0.617 44.487 45.100 0.007 0.000 0.982 256 G HN 0.448 nan 8.290 nan 0.000 0.501 257 E N 0.488 120.676 120.200 -0.019 0.000 2.685 257 E HA 0.182 4.533 4.350 0.001 0.000 0.208 257 E C 0.024 176.622 176.600 -0.003 0.000 0.996 257 E CA -0.416 55.980 56.400 -0.007 0.000 1.054 257 E CB 0.265 29.957 29.700 -0.014 0.000 1.075 257 E HN 0.245 nan 8.360 nan 0.000 0.460 258 c N 1.108 119.713 118.600 0.007 0.000 2.976 258 c HA 0.482 5.052 4.570 0.001 0.000 0.274 258 c C 1.332 175.436 174.090 0.024 0.000 1.487 258 c CA -0.156 56.181 56.329 0.013 0.000 1.789 258 c CB -0.719 41.798 42.510 0.012 0.000 2.771 258 c HN 0.724 nan 8.230 nan 0.000 0.551 259 G N 0.000 108.816 108.800 0.027 0.000 5.446 259 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 259 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 259 G CA 0.000 45.117 45.100 0.028 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925