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 3glg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 R N 2.762 123.170 120.500 -0.153 0.000 2.596 2 R HA 0.623 4.965 4.340 0.003 0.000 0.267 2 R C -1.962 174.038 176.300 -0.501 0.000 1.026 2 R CA -0.293 55.621 56.100 -0.311 0.000 1.087 2 R CB 1.313 31.390 30.300 -0.372 0.000 1.132 2 R HN 0.713 nan 8.270 nan 0.000 0.531 3 W N 2.970 123.876 121.300 -0.655 0.000 2.475 3 W HA 0.363 5.025 4.660 0.003 0.000 0.317 3 W C -1.564 174.483 176.519 -0.786 0.000 1.046 3 W CA -0.367 56.601 57.345 -0.629 0.000 1.215 3 W CB 0.940 30.158 29.460 -0.403 0.000 1.335 3 W HN 0.455 nan 8.180 nan 0.000 0.471 4 Y N 6.374 126.074 120.300 -1.000 0.000 2.457 4 Y HA 0.337 4.889 4.550 0.003 0.000 0.333 4 Y C -1.315 173.558 175.900 -1.712 0.000 1.119 4 Y CA -2.707 54.502 58.100 -1.485 0.000 1.143 4 Y CB 0.774 37.834 38.460 -2.333 0.000 1.230 4 Y HN 0.303 nan 8.280 nan 0.000 0.469 5 P HA -0.146 nan 4.420 nan 0.000 0.220 5 P C 0.547 177.555 177.300 -0.486 0.000 1.148 5 P CA 1.542 64.309 63.100 -0.554 0.000 0.803 5 P CB -0.075 31.490 31.700 -0.225 0.000 0.782 6 W N -1.387 119.716 121.300 -0.328 0.000 3.077 6 W HA 0.245 4.907 4.660 0.003 0.000 0.245 6 W C 1.040 177.388 176.519 -0.286 0.000 1.316 6 W CA -0.035 57.150 57.345 -0.267 0.000 1.537 6 W CB -1.579 27.745 29.460 -0.225 0.000 1.131 6 W HN -0.141 nan 8.180 nan 0.000 0.695 7 L N 0.485 121.358 121.223 -0.583 0.000 2.298 7 L HA 0.162 4.504 4.340 0.003 0.000 0.209 7 L C 2.826 179.584 176.870 -0.187 0.000 1.084 7 L CA 0.362 54.907 54.840 -0.492 0.000 0.816 7 L CB -0.733 40.688 42.059 -1.063 0.000 0.967 7 L HN -0.089 nan 8.230 nan 0.000 0.460 8 R N 0.518 120.928 120.500 -0.150 0.000 2.159 8 R HA -0.220 4.122 4.340 0.003 0.000 0.249 8 R C -0.562 175.842 176.300 0.173 0.000 1.136 8 R CA 2.437 58.670 56.100 0.221 0.000 0.951 8 R CB -1.236 29.197 30.300 0.222 0.000 0.876 8 R HN 0.341 nan 8.270 nan 0.000 0.440 9 P HA 0.043 nan 4.420 nan 0.000 0.226 9 P C 0.060 177.389 177.300 0.048 0.000 1.161 9 P CA 0.892 64.023 63.100 0.052 0.000 0.804 9 P CB 0.183 31.897 31.700 0.023 0.000 0.829 10 D N -0.569 119.875 120.400 0.072 0.000 2.097 10 D HA -0.148 4.494 4.640 0.003 0.000 0.197 10 D C 1.713 178.019 176.300 0.009 0.000 0.984 10 D CA 0.972 55.025 54.000 0.088 0.000 0.826 10 D CB -1.152 39.745 40.800 0.161 0.000 0.973 10 D HN 0.095 nan 8.370 nan 0.000 0.460 11 F N 1.867 121.769 119.950 -0.079 0.000 2.065 11 F HA -0.231 4.297 4.527 0.003 0.000 0.298 11 F C 2.144 177.845 175.800 -0.166 0.000 1.112 11 F CA 1.720 59.663 58.000 -0.094 0.000 1.212 11 F CB -0.064 38.946 39.000 0.017 0.000 0.975 11 F HN -0.088 nan 8.300 nan 0.000 0.476 12 E N -0.134 119.919 120.200 -0.246 0.000 2.209 12 E HA -0.227 4.125 4.350 0.003 0.000 0.196 12 E C 2.006 178.410 176.600 -0.327 0.000 0.993 12 E CA 1.099 57.238 56.400 -0.435 0.000 0.819 12 E CB -0.075 29.521 29.700 -0.173 0.000 0.745 12 E HN 0.330 nan 8.360 nan 0.000 0.477 13 K N 0.196 120.478 120.400 -0.197 0.000 2.186 13 K HA 0.018 4.340 4.320 0.003 0.000 0.202 13 K C 2.091 178.583 176.600 -0.179 0.000 1.052 13 K CA 0.487 56.697 56.287 -0.130 0.000 0.965 13 K CB 0.038 32.520 32.500 -0.030 0.000 0.746 13 K HN 0.203 nan 8.250 nan 0.000 0.457 14 L N 0.259 121.335 121.223 -0.244 0.000 2.162 14 L HA -0.060 4.282 4.340 0.003 0.000 0.205 14 L C 2.305 179.037 176.870 -0.229 0.000 1.086 14 L CA 0.342 55.044 54.840 -0.229 0.000 0.778 14 L CB -0.253 41.687 42.059 -0.199 0.000 0.928 14 L HN -0.153 nan 8.230 nan 0.000 0.446 15 V N 0.271 119.930 119.914 -0.426 0.000 2.295 15 V HA -0.304 3.818 4.120 0.003 0.000 0.246 15 V C 2.766 178.701 176.094 -0.266 0.000 1.049 15 V CA 1.715 63.745 62.300 -0.449 0.000 1.024 15 V CB -0.727 30.520 31.823 -0.958 0.000 0.648 15 V HN 0.480 nan 8.190 nan 0.000 0.447 16 A N 0.982 123.655 122.820 -0.245 0.000 1.883 16 A HA -0.384 3.938 4.320 0.003 0.000 0.222 16 A C 2.508 180.025 177.584 -0.113 0.000 1.339 16 A CA 3.641 55.604 52.037 -0.124 0.000 0.692 16 A CB -1.419 17.521 19.000 -0.100 0.000 0.845 16 A HN 0.713 nan 8.150 nan 0.000 0.467 17 S N -0.980 114.621 115.700 -0.166 0.000 2.372 17 S HA -0.303 4.169 4.470 0.003 0.000 0.227 17 S C 1.824 176.307 174.600 -0.195 0.000 1.044 17 S CA 1.944 60.027 58.200 -0.196 0.000 1.050 17 S CB -1.009 62.026 63.200 -0.275 0.000 0.901 17 S HN 0.581 nan 8.310 nan 0.000 0.447 18 Y N 2.089 122.302 120.300 -0.145 0.000 2.128 18 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 18 Y C 2.987 178.849 175.900 -0.064 0.000 1.154 18 Y CA 1.186 59.182 58.100 -0.172 0.000 1.149 18 Y CB -0.939 37.385 38.460 -0.227 0.000 0.976 18 Y HN 0.312 nan 8.280 nan 0.000 0.505 19 Q N -0.765 119.080 119.800 0.075 0.000 2.181 19 Q HA -0.193 4.148 4.340 0.003 0.000 0.205 19 Q C 2.251 178.303 176.000 0.087 0.000 0.980 19 Q CA 1.304 57.170 55.803 0.106 0.000 0.862 19 Q CB -0.288 28.460 28.738 0.016 0.000 0.905 19 Q HN 0.518 nan 8.270 nan 0.000 0.429 20 A N -0.671 122.174 122.820 0.043 0.000 2.206 20 A HA 0.190 4.511 4.320 0.003 0.000 0.211 20 A C 1.527 179.151 177.584 0.067 0.000 1.158 20 A CA 0.935 52.997 52.037 0.041 0.000 0.761 20 A CB -0.280 18.730 19.000 0.016 0.000 0.801 20 A HN 0.502 nan 8.150 nan 0.000 0.473 21 G N -0.561 108.293 108.800 0.091 0.000 2.159 21 G HA2 -0.296 3.666 3.960 0.003 0.000 0.256 21 G HA3 -0.296 3.666 3.960 0.003 0.000 0.256 21 G C 0.739 175.726 174.900 0.146 0.000 0.977 21 G CA 0.505 45.688 45.100 0.138 0.000 0.652 21 G HN 0.612 nan 8.290 nan 0.000 0.531 22 R N 0.571 121.114 120.500 0.072 0.000 2.466 22 R HA 0.375 4.717 4.340 0.003 0.000 0.279 22 R C 1.466 177.770 176.300 0.006 0.000 0.976 22 R CA 0.080 56.217 56.100 0.062 0.000 1.081 22 R CB 0.543 30.862 30.300 0.030 0.000 1.215 22 R HN 0.381 nan 8.270 nan 0.000 0.546 23 G N 0.791 109.541 108.800 -0.083 0.000 2.559 23 G HA2 -0.121 3.841 3.960 0.003 0.000 0.235 23 G HA3 -0.121 3.841 3.960 0.003 0.000 0.235 23 G C -0.617 174.337 174.900 0.089 0.000 1.266 23 G CA -0.166 44.713 45.100 -0.368 0.000 0.847 23 G HN 0.224 nan 8.290 nan 0.000 0.583 24 H N 0.901 119.945 119.070 -0.043 0.000 2.502 24 H HA 0.101 4.659 4.556 0.003 0.000 0.327 24 H C 1.413 176.930 175.328 0.316 0.000 1.099 24 H CA -0.403 55.735 56.048 0.151 0.000 1.323 24 H CB 0.808 30.570 29.762 -0.001 0.000 1.450 24 H HN 0.760 nan 8.280 nan 0.000 0.502 25 H N 2.687 122.010 119.070 0.421 0.000 2.563 25 H HA 0.190 4.748 4.556 0.003 0.000 0.272 25 H C -0.522 175.080 175.328 0.456 0.000 1.005 25 H CA 0.540 56.862 56.048 0.455 0.000 1.171 25 H CB 0.206 30.013 29.762 0.076 0.000 1.351 25 H HN 0.417 nan 8.280 nan 0.000 0.602 26 A N 1.626 124.538 122.820 0.154 0.000 3.007 26 A HA 0.387 4.709 4.320 0.003 0.000 0.314 26 A C -1.200 176.382 177.584 -0.002 0.000 1.153 26 A CA -0.664 51.414 52.037 0.069 0.000 0.780 26 A CB 0.102 19.029 19.000 -0.122 0.000 1.258 26 A HN 0.237 nan 8.150 nan 0.000 0.460 27 L N 2.399 123.636 121.223 0.024 0.000 2.275 27 L HA 0.763 5.105 4.340 0.003 0.000 0.288 27 L C -0.800 176.156 176.870 0.143 0.000 1.046 27 L CA -0.687 54.180 54.840 0.046 0.000 0.805 27 L CB 1.392 43.564 42.059 0.187 0.000 1.193 27 L HN 0.558 nan 8.230 nan 0.000 0.426 28 L N 6.880 128.164 121.223 0.103 0.000 2.294 28 L HA 0.573 4.915 4.340 0.003 0.000 0.283 28 L C -0.888 176.095 176.870 0.189 0.000 1.015 28 L CA 0.005 54.933 54.840 0.147 0.000 0.831 28 L CB 0.788 42.893 42.059 0.076 0.000 1.217 28 L HN 0.548 nan 8.230 nan 0.000 0.420 29 I N 4.903 125.626 120.570 0.255 0.000 2.396 29 I HA 0.322 4.493 4.170 0.003 0.000 0.292 29 I C -0.172 176.090 176.117 0.241 0.000 0.999 29 I CA -0.429 61.041 61.300 0.283 0.000 1.310 29 I CB 1.514 39.696 38.000 0.304 0.000 1.404 29 I HN 0.703 nan 8.210 nan 0.000 0.496 30 Q N 6.335 126.281 119.800 0.244 0.000 2.333 30 Q HA 0.836 5.177 4.340 0.003 0.000 0.268 30 Q C -1.437 174.732 176.000 0.282 0.000 1.007 30 Q CA -0.827 55.101 55.803 0.209 0.000 0.810 30 Q CB 2.291 31.099 28.738 0.115 0.000 1.264 30 Q HN 0.680 nan 8.270 nan 0.000 0.452 31 A N 3.572 126.526 122.820 0.224 0.000 2.549 31 A HA 0.550 4.872 4.320 0.003 0.000 0.297 31 A C -0.838 176.843 177.584 0.161 0.000 1.061 31 A CA -0.934 51.231 52.037 0.214 0.000 0.690 31 A CB 1.254 20.372 19.000 0.198 0.000 1.287 31 A HN 0.813 nan 8.150 nan 0.000 0.402 32 L N 2.396 123.700 121.223 0.135 0.000 2.483 32 L HA 0.216 4.558 4.340 0.003 0.000 0.277 32 L C -1.529 175.402 176.870 0.101 0.000 1.248 32 L CA -1.154 53.742 54.840 0.093 0.000 0.825 32 L CB 0.238 42.334 42.059 0.061 0.000 1.096 32 L HN 0.532 nan 8.230 nan 0.000 0.512 33 P HA -0.016 nan 4.420 nan 0.000 0.267 33 P C 0.562 177.929 177.300 0.112 0.000 1.200 33 P CA 0.532 63.696 63.100 0.106 0.000 0.772 33 P CB 0.633 32.384 31.700 0.084 0.000 0.855 34 G N 2.054 110.945 108.800 0.151 0.000 2.175 34 G HA2 -0.293 3.669 3.960 0.003 0.000 0.265 34 G HA3 -0.293 3.669 3.960 0.003 0.000 0.265 34 G C 0.875 175.846 174.900 0.119 0.000 0.979 34 G CA 0.244 45.441 45.100 0.161 0.000 0.663 34 G HN 0.431 nan 8.290 nan 0.000 0.533 35 M N 0.170 119.861 119.600 0.152 0.000 2.595 35 M HA 0.233 4.715 4.480 0.003 0.000 0.248 35 M C 1.933 178.458 176.300 0.375 0.000 1.119 35 M CA 1.367 56.783 55.300 0.193 0.000 1.079 35 M CB -0.914 31.765 32.600 0.133 0.000 1.472 35 M HN 1.435 nan 8.290 nan 0.000 0.501 36 G N 1.925 110.952 108.800 0.378 0.000 2.212 36 G HA2 -0.228 3.734 3.960 0.003 0.000 0.255 36 G HA3 -0.228 3.734 3.960 0.003 0.000 0.255 36 G C 0.423 175.421 174.900 0.163 0.000 1.062 36 G CA 0.558 45.866 45.100 0.348 0.000 0.815 36 G HN 0.610 nan 8.290 nan 0.000 0.497 37 D N 0.797 121.311 120.400 0.189 0.000 2.178 37 D HA -0.132 4.510 4.640 0.003 0.000 0.202 37 D C 1.677 178.052 176.300 0.125 0.000 0.974 37 D CA 1.263 55.361 54.000 0.163 0.000 0.841 37 D CB -0.361 40.571 40.800 0.219 0.000 0.953 37 D HN 0.469 nan 8.370 nan 0.000 0.478 38 D N 2.057 122.561 120.400 0.174 0.000 2.182 38 D HA -0.136 4.506 4.640 0.003 0.000 0.201 38 D C 1.944 178.174 176.300 -0.117 0.000 0.986 38 D CA 1.644 55.710 54.000 0.110 0.000 0.847 38 D CB -0.381 40.604 40.800 0.309 0.000 0.942 38 D HN 0.363 nan 8.370 nan 0.000 0.467 39 A N -0.073 122.730 122.820 -0.029 0.000 1.997 39 A HA 0.206 4.527 4.320 0.003 0.000 0.212 39 A C 2.129 179.743 177.584 0.051 0.000 1.178 39 A CA 0.573 52.617 52.037 0.013 0.000 0.698 39 A CB -0.621 18.400 19.000 0.036 0.000 0.842 39 A HN 0.237 nan 8.150 nan 0.000 0.458 40 L N 0.232 121.448 121.223 -0.011 0.000 2.046 40 L HA -0.119 4.223 4.340 0.003 0.000 0.208 40 L C 2.128 178.962 176.870 -0.061 0.000 1.077 40 L CA 1.799 56.647 54.840 0.013 0.000 0.747 40 L CB -0.296 41.771 42.059 0.013 0.000 0.896 40 L HN 0.421 nan 8.230 nan 0.000 0.432 41 I N -1.897 118.554 120.570 -0.197 0.000 2.163 41 I HA -0.305 3.867 4.170 0.003 0.000 0.240 41 I C 2.363 178.201 176.117 -0.464 0.000 1.081 41 I CA 1.459 62.468 61.300 -0.485 0.000 1.353 41 I CB -0.533 37.116 38.000 -0.585 0.000 1.054 41 I HN 0.299 nan 8.210 nan 0.000 0.407 42 Y N 1.942 121.943 120.300 -0.498 0.000 2.030 42 Y HA -0.417 4.135 4.550 0.003 0.000 0.272 42 Y C 2.629 178.348 175.900 -0.302 0.000 1.185 42 Y CA 1.728 59.586 58.100 -0.403 0.000 1.120 42 Y CB -0.821 37.436 38.460 -0.338 0.000 0.955 42 Y HN 0.187 nan 8.280 nan 0.000 0.495 43 A N -0.063 122.644 122.820 -0.188 0.000 1.915 43 A HA -0.278 4.043 4.320 0.003 0.000 0.220 43 A C 2.375 179.914 177.584 -0.075 0.000 1.198 43 A CA 2.430 54.325 52.037 -0.236 0.000 0.647 43 A CB -1.345 17.412 19.000 -0.406 0.000 0.825 43 A HN 0.582 nan 8.150 nan 0.000 0.456 44 L N -0.721 120.441 121.223 -0.101 0.000 2.072 44 L HA -0.134 4.208 4.340 0.003 0.000 0.205 44 L C 2.910 179.617 176.870 -0.271 0.000 1.079 44 L CA 1.300 56.038 54.840 -0.170 0.000 0.752 44 L CB -0.414 41.407 42.059 -0.398 0.000 0.906 44 L HN 0.368 nan 8.230 nan 0.000 0.436 45 S N -0.297 115.161 115.700 -0.403 0.000 2.365 45 S HA -0.190 4.282 4.470 0.003 0.000 0.221 45 S C 2.042 176.453 174.600 -0.315 0.000 1.037 45 S CA 1.089 59.125 58.200 -0.273 0.000 1.060 45 S CB -0.351 62.705 63.200 -0.241 0.000 0.974 45 S HN 0.306 nan 8.310 nan 0.000 0.427 46 R N 0.262 120.471 120.500 -0.486 0.000 2.133 46 R HA -0.141 4.200 4.340 0.003 0.000 0.247 46 R C 2.111 178.266 176.300 -0.243 0.000 1.151 46 R CA 1.629 57.455 56.100 -0.456 0.000 0.971 46 R CB -0.997 28.977 30.300 -0.543 0.000 0.866 46 R HN 0.658 nan 8.270 nan 0.000 0.447 47 Y N 0.993 121.148 120.300 -0.242 0.000 2.220 47 Y HA -0.083 4.469 4.550 0.003 0.000 0.291 47 Y C 2.188 177.988 175.900 -0.166 0.000 1.129 47 Y CA 1.240 59.246 58.100 -0.156 0.000 1.161 47 Y CB -0.419 37.988 38.460 -0.088 0.000 0.997 47 Y HN -0.088 nan 8.280 nan 0.000 0.522 48 L N -0.053 121.036 121.223 -0.224 0.000 2.131 48 L HA -0.227 4.115 4.340 0.003 0.000 0.210 48 L C 2.111 178.837 176.870 -0.240 0.000 1.092 48 L CA 1.137 55.801 54.840 -0.294 0.000 0.759 48 L CB -0.368 41.578 42.059 -0.189 0.000 0.903 48 L HN 0.359 nan 8.230 nan 0.000 0.435 49 L N -1.187 119.897 121.223 -0.232 0.000 2.509 49 L HA 0.012 4.354 4.340 0.003 0.000 0.222 49 L C 1.200 177.974 176.870 -0.159 0.000 1.123 49 L CA -0.376 54.343 54.840 -0.200 0.000 0.856 49 L CB 0.136 41.997 42.059 -0.331 0.000 0.985 49 L HN 0.341 nan 8.230 nan 0.000 0.456 50 C N 0.388 119.555 119.300 -0.220 0.000 2.514 50 C HA 0.163 4.625 4.460 0.003 0.000 0.392 50 C C 1.561 176.456 174.990 -0.157 0.000 1.294 50 C CA -0.385 58.529 59.018 -0.172 0.000 1.957 50 C CB 0.866 28.496 27.740 -0.183 0.000 2.541 50 C HN 0.483 nan 8.230 nan 0.000 0.569 51 Q N 1.537 121.284 119.800 -0.088 0.000 2.424 51 Q HA 0.046 4.388 4.340 0.003 0.000 0.204 51 Q C 0.634 176.599 176.000 -0.058 0.000 0.933 51 Q CA 0.726 56.492 55.803 -0.062 0.000 0.929 51 Q CB 0.144 28.866 28.738 -0.027 0.000 1.037 51 Q HN 0.791 nan 8.270 nan 0.000 0.511 52 Q N 0.949 120.712 119.800 -0.061 0.000 2.656 52 Q HA 0.178 4.520 4.340 0.003 0.000 0.389 52 Q C -2.508 173.465 176.000 -0.046 0.000 0.883 52 Q CA -2.171 53.609 55.803 -0.039 0.000 1.056 52 Q CB 0.872 29.602 28.738 -0.012 0.000 1.391 52 Q HN 0.022 nan 8.270 nan 0.000 0.399 53 P HA -0.040 nan 4.420 nan 0.000 0.267 53 P C -0.796 176.509 177.300 0.008 0.000 1.209 53 P CA 0.211 63.280 63.100 -0.052 0.000 0.763 53 P CB 0.756 32.383 31.700 -0.122 0.000 0.816 54 Q N 2.643 122.457 119.800 0.023 0.000 2.681 54 Q HA 0.350 4.692 4.340 0.003 0.000 0.222 54 Q C 1.300 177.316 176.000 0.027 0.000 1.258 54 Q CA -0.105 55.709 55.803 0.019 0.000 1.014 54 Q CB 0.035 28.779 28.738 0.010 0.000 1.384 54 Q HN 0.805 nan 8.270 nan 0.000 0.570 55 G N 1.394 110.206 108.800 0.021 0.000 2.565 55 G HA2 -0.420 3.542 3.960 0.003 0.000 0.295 55 G HA3 -0.420 3.542 3.960 0.003 0.000 0.295 55 G C 0.439 175.378 174.900 0.064 0.000 1.165 55 G CA 0.641 45.718 45.100 -0.039 0.000 0.977 55 G HN 0.806 nan 8.290 nan 0.000 0.546 56 H N 1.529 120.629 119.070 0.049 0.000 2.428 56 H HA 0.140 4.698 4.556 0.003 0.000 0.296 56 H C 1.339 176.771 175.328 0.174 0.000 1.062 56 H CA 1.090 57.137 56.048 -0.001 0.000 1.350 56 H CB 0.005 29.787 29.762 0.033 0.000 1.403 56 H HN 0.336 nan 8.280 nan 0.000 0.533 57 K N 1.820 122.363 120.400 0.238 0.000 2.295 57 K HA 0.100 4.421 4.320 0.003 0.000 0.270 57 K C 0.006 176.663 176.600 0.095 0.000 1.011 57 K CA -0.290 56.073 56.287 0.127 0.000 0.953 57 K CB 1.055 33.578 32.500 0.038 0.000 0.956 57 K HN 0.133 nan 8.250 nan 0.000 0.477 58 S N 0.672 116.375 115.700 0.005 0.000 2.489 58 S HA 0.077 4.548 4.470 0.003 0.000 0.277 58 S C 1.336 175.865 174.600 -0.120 0.000 1.230 58 S CA -1.042 57.114 58.200 -0.074 0.000 1.053 58 S CB 0.597 63.716 63.200 -0.136 0.000 0.955 58 S HN 0.862 nan 8.310 nan 0.000 0.488 59 C N 1.390 120.614 119.300 -0.127 0.000 2.446 59 C HA 0.475 4.937 4.460 0.003 0.000 0.277 59 C C 2.189 176.934 174.990 -0.408 0.000 1.275 59 C CA 0.548 59.471 59.018 -0.158 0.000 1.727 59 C CB -1.853 25.848 27.740 -0.066 0.000 2.010 59 C HN 1.551 nan 8.230 nan 0.000 0.486 60 G N -0.016 108.544 108.800 -0.399 0.000 2.232 60 G HA2 -0.219 3.743 3.960 0.003 0.000 0.226 60 G HA3 -0.219 3.743 3.960 0.003 0.000 0.226 60 G C 0.421 175.032 174.900 -0.480 0.000 0.996 60 G CA 0.619 45.411 45.100 -0.513 0.000 0.626 60 G HN 0.747 nan 8.290 nan 0.000 0.509 61 H N -0.131 118.917 119.070 -0.037 0.000 2.755 61 H HA 0.396 4.954 4.556 0.003 0.000 0.273 61 H C 1.876 177.186 175.328 -0.030 0.000 1.055 61 H CA 0.005 56.034 56.048 -0.031 0.000 1.191 61 H CB 0.088 29.833 29.762 -0.028 0.000 1.536 61 H HN 0.773 nan 8.280 nan 0.000 0.529 62 C N 0.491 119.806 119.300 0.024 0.000 2.500 62 C HA 0.298 4.760 4.460 0.003 0.000 0.367 62 C C 1.987 176.974 174.990 -0.006 0.000 1.283 62 C CA -0.893 58.130 59.018 0.007 0.000 2.456 62 C CB 1.788 29.519 27.740 -0.015 0.000 2.457 62 C HN 0.510 nan 8.230 nan 0.000 0.632 63 R N 1.703 122.197 120.500 -0.009 0.000 2.097 63 R HA -0.060 4.282 4.340 0.003 0.000 0.236 63 R C 2.420 178.706 176.300 -0.022 0.000 1.135 63 R CA 2.015 58.102 56.100 -0.022 0.000 0.934 63 R CB -1.342 28.937 30.300 -0.035 0.000 0.846 63 R HN 1.006 nan 8.270 nan 0.000 0.431 64 G N 1.477 110.276 108.800 -0.001 0.000 2.719 64 G HA2 -0.389 3.573 3.960 0.003 0.000 0.219 64 G HA3 -0.389 3.573 3.960 0.003 0.000 0.219 64 G C 1.650 176.592 174.900 0.070 0.000 1.234 64 G CA 1.478 46.634 45.100 0.092 0.000 0.788 64 G HN 0.429 nan 8.290 nan 0.000 0.619 65 C N 0.392 119.678 119.300 -0.023 0.000 2.403 65 C HA -0.096 4.366 4.460 0.003 0.000 0.277 65 C C 3.057 178.013 174.990 -0.056 0.000 1.248 65 C CA 1.320 60.291 59.018 -0.079 0.000 1.762 65 C CB -1.060 26.603 27.740 -0.127 0.000 2.014 65 C HN 0.573 nan 8.230 nan 0.000 0.486 66 Q N 0.066 119.847 119.800 -0.032 0.000 2.020 66 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 66 Q C 2.301 178.296 176.000 -0.008 0.000 0.982 66 Q CA 1.338 57.129 55.803 -0.021 0.000 0.838 66 Q CB -0.401 28.331 28.738 -0.011 0.000 0.899 66 Q HN 0.657 nan 8.270 nan 0.000 0.423 67 L N -0.052 121.171 121.223 0.000 0.000 1.989 67 L HA -0.237 4.105 4.340 0.003 0.000 0.211 67 L C 2.623 179.525 176.870 0.054 0.000 1.071 67 L CA 0.989 55.836 54.840 0.012 0.000 0.749 67 L CB -0.345 41.683 42.059 -0.051 0.000 0.890 67 L HN 0.290 nan 8.230 nan 0.000 0.431 68 M N -0.245 119.394 119.600 0.065 0.000 2.073 68 M HA -0.306 4.176 4.480 0.003 0.000 0.258 68 M C 2.246 178.530 176.300 -0.027 0.000 1.070 68 M CA 1.886 57.158 55.300 -0.046 0.000 1.103 68 M CB -0.448 32.044 32.600 -0.179 0.000 1.321 68 M HN 0.119 nan 8.290 nan 0.000 0.405 69 Q N -1.132 118.655 119.800 -0.022 0.000 2.234 69 Q HA -0.066 4.276 4.340 0.003 0.000 0.206 69 Q C 0.466 176.474 176.000 0.014 0.000 0.980 69 Q CA 1.330 57.131 55.803 -0.004 0.000 0.869 69 Q CB -0.194 28.529 28.738 -0.024 0.000 0.912 69 Q HN 0.630 nan 8.270 nan 0.000 0.436 70 A N -1.092 121.740 122.820 0.020 0.000 2.965 70 A HA 0.526 4.848 4.320 0.003 0.000 0.304 70 A C 0.976 178.588 177.584 0.047 0.000 1.214 70 A CA 0.362 52.415 52.037 0.027 0.000 0.977 70 A CB -0.318 18.693 19.000 0.019 0.000 1.127 70 A HN 0.396 nan 8.150 nan 0.000 0.572 71 G N 0.207 109.044 108.800 0.062 0.000 4.236 71 G HA2 -0.339 3.623 3.960 0.003 0.000 0.222 71 G HA3 -0.339 3.623 3.960 0.003 0.000 0.222 71 G C 0.938 175.910 174.900 0.121 0.000 1.354 71 G CA 0.926 46.084 45.100 0.097 0.000 0.966 71 G HN 1.363 nan 8.290 nan 0.000 0.624 72 T N 1.842 116.454 114.554 0.096 0.000 2.739 72 T HA 0.488 4.839 4.350 0.003 0.000 0.298 72 T C -0.657 174.112 174.700 0.115 0.000 0.929 72 T CA 0.212 62.375 62.100 0.106 0.000 1.014 72 T CB 0.086 68.995 68.868 0.069 0.000 0.914 72 T HN 0.678 nan 8.240 nan 0.000 0.509 73 H N 6.629 125.717 119.070 0.030 0.000 3.078 73 H HA 0.333 4.891 4.556 0.003 0.000 0.319 73 H C -2.238 173.081 175.328 -0.014 0.000 0.995 73 H CA -2.086 53.959 56.048 -0.005 0.000 1.417 73 H CB 2.094 31.828 29.762 -0.047 0.000 1.598 73 H HN 0.350 nan 8.280 nan 0.000 0.515 74 P HA -0.196 nan 4.420 nan 0.000 0.222 74 P C 0.211 177.529 177.300 0.029 0.000 1.152 74 P CA 1.539 64.696 63.100 0.095 0.000 0.838 74 P CB 0.395 32.104 31.700 0.014 0.000 0.771 75 D N -4.377 116.120 120.400 0.160 0.000 2.513 75 D HA 0.073 4.715 4.640 0.003 0.000 0.222 75 D C -0.244 175.794 176.300 -0.437 0.000 1.210 75 D CA -0.216 53.685 54.000 -0.166 0.000 0.825 75 D CB 0.015 40.895 40.800 0.133 0.000 1.037 75 D HN 0.215 nan 8.370 nan 0.000 0.506 76 Y N 1.456 121.409 120.300 -0.578 0.000 2.356 76 Y HA 0.325 4.877 4.550 0.003 0.000 0.334 76 Y C -1.513 174.150 175.900 -0.395 0.000 0.958 76 Y CA -0.989 56.874 58.100 -0.395 0.000 1.196 76 Y CB 0.170 38.500 38.460 -0.217 0.000 1.137 76 Y HN -0.227 nan 8.280 nan 0.000 0.485 77 Y N 3.610 123.807 120.300 -0.173 0.000 2.331 77 Y HA 0.401 4.953 4.550 0.003 0.000 0.338 77 Y C 0.350 176.090 175.900 -0.265 0.000 0.976 77 Y CA -1.032 56.980 58.100 -0.146 0.000 1.137 77 Y CB 1.615 40.053 38.460 -0.037 0.000 1.172 77 Y HN 0.470 nan 8.280 nan 0.000 0.478 78 T N 5.579 120.091 114.554 -0.070 0.000 2.733 78 T HA 0.374 4.725 4.350 0.003 0.000 0.294 78 T C 0.066 174.746 174.700 -0.034 0.000 0.956 78 T CA -0.481 61.587 62.100 -0.053 0.000 0.987 78 T CB 0.027 68.907 68.868 0.019 0.000 0.920 78 T HN 0.461 nan 8.240 nan 0.000 0.470 79 L N 3.848 125.023 121.223 -0.079 0.000 2.475 79 L HA 0.517 4.859 4.340 0.003 0.000 0.253 79 L C 0.722 177.491 176.870 -0.167 0.000 1.137 79 L CA -0.506 54.289 54.840 -0.074 0.000 1.058 79 L CB -0.136 41.916 42.059 -0.010 0.000 1.382 79 L HN 0.677 nan 8.230 nan 0.000 0.416 80 A N 3.333 126.049 122.820 -0.172 0.000 2.420 80 A HA 0.945 5.267 4.320 0.003 0.000 0.291 80 A C -2.526 175.008 177.584 -0.084 0.000 1.228 80 A CA -1.262 50.674 52.037 -0.169 0.000 0.933 80 A CB 0.372 19.255 19.000 -0.196 0.000 1.428 80 A HN 0.278 nan 8.150 nan 0.000 0.493 81 P HA 0.384 nan 4.420 nan 0.000 0.285 81 P C -0.851 176.436 177.300 -0.021 0.000 1.269 81 P CA -0.667 62.411 63.100 -0.036 0.000 0.844 81 P CB 0.486 32.167 31.700 -0.030 0.000 1.094 82 E N 1.025 121.217 120.200 -0.012 0.000 2.467 82 E HA -0.069 4.283 4.350 0.003 0.000 0.264 82 E C 1.143 177.742 176.600 -0.002 0.000 1.020 82 E CA 0.387 56.785 56.400 -0.004 0.000 0.945 82 E CB 0.359 30.058 29.700 -0.002 0.000 0.942 82 E HN 0.360 nan 8.360 nan 0.000 0.449 83 K N 1.406 121.808 120.400 0.003 0.000 2.032 83 K HA -0.150 4.172 4.320 0.003 0.000 0.209 83 K C 1.835 178.437 176.600 0.003 0.000 1.048 83 K CA 1.484 57.774 56.287 0.005 0.000 0.927 83 K CB -0.320 32.186 32.500 0.011 0.000 0.712 83 K HN 0.637 nan 8.250 nan 0.000 0.441 84 G N 1.639 110.440 108.800 0.002 0.000 2.498 84 G HA2 -0.183 3.778 3.960 0.003 0.000 0.219 84 G HA3 -0.183 3.778 3.960 0.003 0.000 0.219 84 G C 0.462 175.359 174.900 -0.004 0.000 1.119 84 G CA 0.719 45.819 45.100 -0.001 0.000 0.766 84 G HN 0.241 nan 8.290 nan 0.000 0.552 85 K N -0.820 119.577 120.400 -0.005 0.000 2.354 85 K HA 0.401 4.723 4.320 0.003 0.000 0.238 85 K C -0.055 176.539 176.600 -0.009 0.000 1.068 85 K CA -0.496 55.786 56.287 -0.008 0.000 0.925 85 K CB 0.885 33.381 32.500 -0.008 0.000 1.286 85 K HN 0.110 nan 8.250 nan 0.000 0.500 86 N N -1.366 117.327 118.700 -0.011 0.000 2.167 86 N HA -0.002 4.740 4.740 0.003 0.000 0.234 86 N C -0.796 174.706 175.510 -0.013 0.000 1.312 86 N CA -0.394 52.649 53.050 -0.012 0.000 0.861 86 N CB 0.576 39.057 38.487 -0.010 0.000 1.217 86 N HN 0.529 nan 8.380 nan 0.000 0.504 87 T N -1.680 112.866 114.554 -0.013 0.000 2.942 87 T HA 0.650 5.002 4.350 0.003 0.000 0.289 87 T C -0.737 173.953 174.700 -0.017 0.000 1.044 87 T CA -0.954 61.137 62.100 -0.014 0.000 1.023 87 T CB 1.883 70.744 68.868 -0.012 0.000 1.123 87 T HN 0.087 nan 8.240 nan 0.000 0.512 88 L N 2.141 123.353 121.223 -0.019 0.000 2.324 88 L HA 0.757 5.099 4.340 0.003 0.000 0.274 88 L C 0.297 177.157 176.870 -0.016 0.000 1.012 88 L CA -0.050 54.777 54.840 -0.022 0.000 0.859 88 L CB 0.668 42.708 42.059 -0.031 0.000 1.224 88 L HN 1.039 nan 8.230 nan 0.000 0.429 89 G N 2.219 111.011 108.800 -0.014 0.000 2.588 89 G HA2 0.337 4.299 3.960 0.003 0.000 0.281 89 G HA3 0.337 4.299 3.960 0.003 0.000 0.281 89 G C 0.553 175.447 174.900 -0.010 0.000 1.236 89 G CA 0.017 45.111 45.100 -0.011 0.000 0.969 89 G HN 0.566 nan 8.290 nan 0.000 0.504 90 V N -0.612 119.296 119.914 -0.010 0.000 2.591 90 V HA -0.044 4.078 4.120 0.003 0.000 0.249 90 V C 2.104 178.192 176.094 -0.010 0.000 1.053 90 V CA 2.336 64.629 62.300 -0.010 0.000 1.068 90 V CB -0.472 31.346 31.823 -0.010 0.000 0.689 90 V HN 0.628 nan 8.190 nan 0.000 0.462 91 D N 0.714 121.109 120.400 -0.009 0.000 2.117 91 D HA -0.097 4.545 4.640 0.003 0.000 0.197 91 D C 2.233 178.528 176.300 -0.010 0.000 0.987 91 D CA 1.668 55.663 54.000 -0.008 0.000 0.829 91 D CB -0.279 40.518 40.800 -0.006 0.000 0.961 91 D HN 0.555 nan 8.370 nan 0.000 0.460 92 A N 0.420 123.235 122.820 -0.008 0.000 1.940 92 A HA -0.143 4.179 4.320 0.003 0.000 0.219 92 A C 2.529 180.106 177.584 -0.011 0.000 1.176 92 A CA 1.159 53.191 52.037 -0.008 0.000 0.631 92 A CB -0.649 18.347 19.000 -0.007 0.000 0.814 92 A HN 0.159 nan 8.150 nan 0.000 0.446 93 V N -0.130 119.778 119.914 -0.010 0.000 2.307 93 V HA -0.226 3.895 4.120 0.003 0.000 0.245 93 V C 2.621 178.705 176.094 -0.016 0.000 1.045 93 V CA 2.087 64.384 62.300 -0.005 0.000 1.024 93 V CB -0.715 31.105 31.823 -0.005 0.000 0.651 93 V HN 0.528 nan 8.190 nan 0.000 0.449 94 R N -0.275 120.214 120.500 -0.019 0.000 2.120 94 R HA -0.173 4.169 4.340 0.003 0.000 0.234 94 R C 2.246 178.522 176.300 -0.040 0.000 1.123 94 R CA 1.514 57.600 56.100 -0.024 0.000 0.975 94 R CB -0.294 29.996 30.300 -0.018 0.000 0.866 94 R HN 0.647 nan 8.270 nan 0.000 0.446 95 E N 0.181 120.354 120.200 -0.045 0.000 2.023 95 E HA -0.197 4.155 4.350 0.003 0.000 0.196 95 E C 2.098 178.615 176.600 -0.138 0.000 1.003 95 E CA 1.757 58.117 56.400 -0.068 0.000 0.809 95 E CB -0.145 29.524 29.700 -0.052 0.000 0.755 95 E HN 0.097 nan 8.360 nan 0.000 0.449 96 V N 1.680 121.496 119.914 -0.163 0.000 2.287 96 V HA -0.297 3.825 4.120 0.003 0.000 0.248 96 V C 2.774 178.744 176.094 -0.206 0.000 1.053 96 V CA 2.339 64.460 62.300 -0.298 0.000 1.027 96 V CB -1.328 30.395 31.823 -0.168 0.000 0.646 96 V HN 0.511 nan 8.190 nan 0.000 0.447 97 T N -1.560 112.951 114.554 -0.071 0.000 2.759 97 T HA -0.257 4.094 4.350 0.003 0.000 0.269 97 T C 1.623 176.291 174.700 -0.052 0.000 1.042 97 T CA 1.829 63.915 62.100 -0.023 0.000 1.140 97 T CB -0.365 68.509 68.868 0.010 0.000 0.864 97 T HN 0.578 nan 8.240 nan 0.000 0.455 98 E N 1.405 121.564 120.200 -0.067 0.000 2.006 98 E HA -0.050 4.302 4.350 0.003 0.000 0.192 98 E C 2.401 178.960 176.600 -0.068 0.000 0.993 98 E CA 1.091 57.458 56.400 -0.054 0.000 0.808 98 E CB -0.114 29.560 29.700 -0.042 0.000 0.764 98 E HN 0.490 nan 8.360 nan 0.000 0.449 99 K N 0.571 120.903 120.400 -0.113 0.000 2.228 99 K HA -0.181 4.141 4.320 0.003 0.000 0.205 99 K C 2.052 178.612 176.600 -0.067 0.000 1.045 99 K CA 0.853 57.083 56.287 -0.096 0.000 0.931 99 K CB -0.215 32.176 32.500 -0.182 0.000 0.727 99 K HN 0.150 nan 8.250 nan 0.000 0.458 100 L N 1.206 122.355 121.223 -0.122 0.000 2.353 100 L HA -0.179 4.163 4.340 0.003 0.000 0.220 100 L C 1.532 178.388 176.870 -0.023 0.000 1.133 100 L CA 0.716 55.529 54.840 -0.046 0.000 0.798 100 L CB -0.304 41.723 42.059 -0.053 0.000 0.922 100 L HN 0.277 nan 8.230 nan 0.000 0.445 101 N N -0.278 118.406 118.700 -0.027 0.000 2.376 101 N HA -0.046 4.696 4.740 0.003 0.000 0.177 101 N C 0.243 175.741 175.510 -0.020 0.000 1.024 101 N CA 0.350 53.379 53.050 -0.036 0.000 0.893 101 N CB -0.053 38.418 38.487 -0.027 0.000 0.980 101 N HN 0.421 nan 8.380 nan 0.000 0.439 102 E N 1.746 121.968 120.200 0.036 0.000 2.465 102 E HA -0.052 4.300 4.350 0.003 0.000 0.260 102 E C -0.092 176.573 176.600 0.110 0.000 0.980 102 E CA 0.216 56.682 56.400 0.111 0.000 0.927 102 E CB 0.212 29.979 29.700 0.111 0.000 0.934 102 E HN 0.352 nan 8.360 nan 0.000 0.459 103 H N 0.932 120.020 119.070 0.029 0.000 3.115 103 H HA -0.026 4.532 4.556 0.003 0.000 0.324 103 H C 0.371 175.728 175.328 0.049 0.000 1.007 103 H CA 0.023 56.089 56.048 0.030 0.000 1.385 103 H CB 0.364 30.139 29.762 0.021 0.000 1.351 103 H HN 0.601 nan 8.280 nan 0.000 0.592 104 A N 4.319 127.225 122.820 0.143 0.000 2.563 104 A HA -0.127 4.195 4.320 0.003 0.000 0.256 104 A C 1.406 179.062 177.584 0.120 0.000 1.056 104 A CA 0.053 52.167 52.037 0.128 0.000 0.775 104 A CB -0.200 18.862 19.000 0.104 0.000 0.973 104 A HN 0.798 nan 8.150 nan 0.000 0.516 105 R N 1.518 122.087 120.500 0.114 0.000 2.395 105 R HA -0.008 4.334 4.340 0.003 0.000 0.203 105 R C 0.794 177.109 176.300 0.024 0.000 1.076 105 R CA 1.107 57.251 56.100 0.074 0.000 1.059 105 R CB -0.247 30.100 30.300 0.079 0.000 0.860 105 R HN 0.745 nan 8.270 nan 0.000 0.476 106 L N -1.695 119.545 121.223 0.029 0.000 3.573 106 L HA 0.268 4.610 4.340 0.003 0.000 0.335 106 L C 0.188 177.076 176.870 0.031 0.000 1.321 106 L CA -0.107 54.725 54.840 -0.013 0.000 1.009 106 L CB 0.844 42.828 42.059 -0.124 0.000 1.417 106 L HN 0.180 nan 8.230 nan 0.000 0.619 107 G N 0.735 109.570 108.800 0.058 0.000 2.422 107 G HA2 -0.235 3.727 3.960 0.003 0.000 0.301 107 G HA3 -0.235 3.727 3.960 0.003 0.000 0.301 107 G C 0.402 175.342 174.900 0.066 0.000 0.981 107 G CA 0.566 45.706 45.100 0.065 0.000 0.994 107 G HN 0.747 nan 8.290 nan 0.000 0.514 108 G N -0.947 107.905 108.800 0.086 0.000 3.211 108 G HA2 0.934 4.896 3.960 0.003 0.000 0.167 108 G HA3 0.934 4.896 3.960 0.003 0.000 0.167 108 G C 0.191 175.146 174.900 0.092 0.000 1.212 108 G CA 0.049 45.202 45.100 0.089 0.000 0.928 108 G HN 1.420 nan 8.290 nan 0.000 0.607 109 A N -0.763 122.122 122.820 0.107 0.000 2.279 109 A HA 0.716 5.038 4.320 0.003 0.000 0.303 109 A C -0.235 177.405 177.584 0.095 0.000 1.108 109 A CA -0.403 51.713 52.037 0.133 0.000 0.830 109 A CB 0.685 19.867 19.000 0.304 0.000 1.106 109 A HN 0.458 nan 8.150 nan 0.000 0.493 110 K N 0.325 120.757 120.400 0.053 0.000 2.244 110 K HA 0.535 4.857 4.320 0.003 0.000 0.260 110 K C -1.005 175.623 176.600 0.048 0.000 0.951 110 K CA -0.586 55.723 56.287 0.038 0.000 0.826 110 K CB 2.042 34.584 32.500 0.069 0.000 1.108 110 K HN 0.585 nan 8.250 nan 0.000 0.433 111 V N 1.108 121.066 119.914 0.074 0.000 2.604 111 V HA 0.591 4.713 4.120 0.003 0.000 0.305 111 V C -1.019 175.133 176.094 0.096 0.000 1.043 111 V CA -0.616 61.778 62.300 0.155 0.000 0.888 111 V CB 1.827 33.856 31.823 0.342 0.000 0.995 111 V HN 0.452 nan 8.190 nan 0.000 0.429 112 V N 6.417 126.357 119.914 0.045 0.000 2.378 112 V HA 0.407 4.528 4.120 0.003 0.000 0.288 112 V C -0.849 175.488 176.094 0.406 0.000 1.016 112 V CA -0.406 61.980 62.300 0.144 0.000 0.840 112 V CB 1.499 33.330 31.823 0.013 0.000 0.994 112 V HN 1.017 nan 8.190 nan 0.000 0.431 113 W N 6.522 127.889 121.300 0.112 0.000 2.291 113 W HA 0.633 5.295 4.660 0.003 0.000 0.312 113 W C -0.781 175.841 176.519 0.171 0.000 1.061 113 W CA -1.236 56.226 57.345 0.196 0.000 1.296 113 W CB 1.294 30.815 29.460 0.101 0.000 1.223 113 W HN 0.339 nan 8.180 nan 0.000 0.421 114 V N 7.876 127.922 119.914 0.220 0.000 2.334 114 V HA 0.069 4.191 4.120 0.003 0.000 0.267 114 V C 1.449 177.405 176.094 -0.229 0.000 1.040 114 V CA 0.489 62.768 62.300 -0.035 0.000 0.866 114 V CB 0.576 32.458 31.823 0.099 0.000 1.019 114 V HN 0.736 nan 8.190 nan 0.000 0.468 115 T N 1.095 115.302 114.554 -0.577 0.000 2.652 115 T HA -0.149 4.203 4.350 0.003 0.000 0.267 115 T C 0.588 175.228 174.700 -0.100 0.000 1.039 115 T CA 1.509 63.261 62.100 -0.580 0.000 1.153 115 T CB -0.010 68.454 68.868 -0.673 0.000 0.863 115 T HN 0.568 nan 8.240 nan 0.000 0.428 116 D N 0.067 120.422 120.400 -0.075 0.000 2.476 116 D HA 0.646 5.288 4.640 0.003 0.000 0.251 116 D C 0.737 177.042 176.300 0.008 0.000 1.291 116 D CA -0.040 53.965 54.000 0.009 0.000 0.939 116 D CB 1.276 42.084 40.800 0.014 0.000 1.221 116 D HN 0.220 nan 8.370 nan 0.000 0.567 117 A N 3.315 126.156 122.820 0.036 0.000 2.084 117 A HA -0.022 4.300 4.320 0.003 0.000 0.221 117 A C 2.070 179.662 177.584 0.014 0.000 1.161 117 A CA 1.897 53.950 52.037 0.027 0.000 0.653 117 A CB -0.436 18.590 19.000 0.044 0.000 0.802 117 A HN 0.636 nan 8.150 nan 0.000 0.457 118 A N -0.392 122.439 122.820 0.017 0.000 1.969 118 A HA 0.047 4.369 4.320 0.003 0.000 0.218 118 A C 1.948 179.533 177.584 0.002 0.000 1.169 118 A CA 1.324 53.367 52.037 0.011 0.000 0.635 118 A CB -0.423 18.586 19.000 0.014 0.000 0.810 118 A HN 0.501 nan 8.150 nan 0.000 0.445 119 L N -0.386 120.836 121.223 -0.003 0.000 2.492 119 L HA 0.149 4.491 4.340 0.003 0.000 0.223 119 L C 0.182 177.045 176.870 -0.013 0.000 1.132 119 L CA -0.345 54.488 54.840 -0.011 0.000 0.850 119 L CB -0.411 41.637 42.059 -0.019 0.000 0.966 119 L HN 0.241 nan 8.230 nan 0.000 0.454 120 L N 1.007 122.223 121.223 -0.011 0.000 2.584 120 L HA -0.020 4.322 4.340 0.003 0.000 0.272 120 L C 0.702 177.566 176.870 -0.010 0.000 1.195 120 L CA 0.062 54.895 54.840 -0.012 0.000 0.920 120 L CB 0.100 42.152 42.059 -0.011 0.000 1.173 120 L HN 0.114 nan 8.230 nan 0.000 0.489 121 T N 1.696 116.243 114.554 -0.011 0.000 2.855 121 T HA -0.107 4.245 4.350 0.003 0.000 0.322 121 T C 1.063 175.757 174.700 -0.009 0.000 1.088 121 T CA -0.228 61.867 62.100 -0.009 0.000 1.104 121 T CB 0.695 69.558 68.868 -0.009 0.000 0.996 121 T HN 0.698 nan 8.240 nan 0.000 0.549 122 D N 1.119 121.514 120.400 -0.008 0.000 2.158 122 D HA -0.145 4.497 4.640 0.003 0.000 0.197 122 D C 2.072 178.367 176.300 -0.010 0.000 0.995 122 D CA 1.654 55.649 54.000 -0.008 0.000 0.846 122 D CB -0.182 40.614 40.800 -0.006 0.000 0.941 122 D HN 0.579 nan 8.370 nan 0.000 0.456 123 A N 0.339 123.153 122.820 -0.009 0.000 1.872 123 A HA 0.159 4.480 4.320 0.003 0.000 0.214 123 A C 2.402 179.979 177.584 -0.012 0.000 1.187 123 A CA 1.936 53.967 52.037 -0.010 0.000 0.614 123 A CB -1.111 17.884 19.000 -0.009 0.000 0.826 123 A HN 0.305 nan 8.150 nan 0.000 0.442 124 A N 0.199 123.011 122.820 -0.012 0.000 1.892 124 A HA 0.039 4.361 4.320 0.003 0.000 0.218 124 A C 2.538 180.110 177.584 -0.019 0.000 1.188 124 A CA 2.572 54.600 52.037 -0.014 0.000 0.631 124 A CB -1.227 17.765 19.000 -0.013 0.000 0.822 124 A HN 1.139 nan 8.150 nan 0.000 0.447 125 A N 0.311 123.119 122.820 -0.019 0.000 1.859 125 A HA -0.272 4.050 4.320 0.003 0.000 0.217 125 A C 1.988 179.555 177.584 -0.029 0.000 1.198 125 A CA 1.867 53.890 52.037 -0.024 0.000 0.629 125 A CB -0.889 18.100 19.000 -0.019 0.000 0.830 125 A HN 0.673 nan 8.150 nan 0.000 0.446 126 N N 0.153 118.840 118.700 -0.022 0.000 2.166 126 N HA -0.135 4.607 4.740 0.003 0.000 0.186 126 N C 1.883 177.378 175.510 -0.025 0.000 1.019 126 N CA 1.315 54.352 53.050 -0.022 0.000 0.856 126 N CB -0.343 38.134 38.487 -0.016 0.000 0.993 126 N HN 0.510 nan 8.380 nan 0.000 0.426 127 A N 0.895 123.702 122.820 -0.023 0.000 2.125 127 A HA -0.087 4.235 4.320 0.003 0.000 0.219 127 A C 2.035 179.601 177.584 -0.030 0.000 1.156 127 A CA 0.799 52.823 52.037 -0.022 0.000 0.671 127 A CB -0.284 18.706 19.000 -0.017 0.000 0.794 127 A HN 0.171 nan 8.150 nan 0.000 0.459 128 L N -0.939 120.257 121.223 -0.045 0.000 2.509 128 L HA 0.220 4.562 4.340 0.003 0.000 0.222 128 L C 1.935 178.745 176.870 -0.099 0.000 1.123 128 L CA 0.799 55.592 54.840 -0.078 0.000 0.856 128 L CB -0.330 41.673 42.059 -0.093 0.000 0.985 128 L HN 0.366 nan 8.230 nan 0.000 0.456 129 L N -0.973 120.213 121.223 -0.063 0.000 2.005 129 L HA -0.196 4.146 4.340 0.003 0.000 0.207 129 L C 2.464 179.310 176.870 -0.041 0.000 1.072 129 L CA 1.344 56.153 54.840 -0.052 0.000 0.744 129 L CB -0.382 41.658 42.059 -0.032 0.000 0.895 129 L HN 0.195 nan 8.230 nan 0.000 0.433 130 K N -0.717 119.665 120.400 -0.030 0.000 2.031 130 K HA -0.097 4.225 4.320 0.003 0.000 0.205 130 K C 2.006 178.595 176.600 -0.019 0.000 1.049 130 K CA 1.703 57.977 56.287 -0.021 0.000 0.939 130 K CB -0.256 32.234 32.500 -0.017 0.000 0.717 130 K HN 0.265 nan 8.250 nan 0.000 0.438 131 T N 2.086 116.630 114.554 -0.017 0.000 2.803 131 T HA -0.144 4.208 4.350 0.003 0.000 0.269 131 T C 1.717 176.426 174.700 0.016 0.000 1.052 131 T CA 0.953 63.063 62.100 0.016 0.000 1.136 131 T CB -0.098 68.805 68.868 0.058 0.000 0.864 131 T HN 0.058 nan 8.240 nan 0.000 0.467 132 L N 0.592 121.763 121.223 -0.087 0.000 2.240 132 L HA 0.164 4.506 4.340 0.003 0.000 0.211 132 L C 2.403 179.324 176.870 0.086 0.000 1.106 132 L CA 1.402 56.154 54.840 -0.146 0.000 0.793 132 L CB -0.270 41.620 42.059 -0.281 0.000 0.927 132 L HN 0.206 nan 8.230 nan 0.000 0.446 133 E N 0.343 120.573 120.200 0.050 0.000 2.072 133 E HA -0.127 4.225 4.350 0.003 0.000 0.190 133 E C -0.129 176.471 176.600 -0.000 0.000 0.982 133 E CA 1.014 57.465 56.400 0.085 0.000 0.803 133 E CB 0.263 29.981 29.700 0.030 0.000 0.755 133 E HN 0.606 nan 8.360 nan 0.000 0.453 134 E N 0.735 120.895 120.200 -0.067 0.000 2.923 134 E HA 0.299 4.651 4.350 0.003 0.000 0.266 134 E C -2.640 173.883 176.600 -0.127 0.000 1.157 134 E CA -1.961 54.343 56.400 -0.160 0.000 0.795 134 E CB 1.340 30.976 29.700 -0.108 0.000 1.454 134 E HN 0.033 nan 8.360 nan 0.000 0.386 135 P HA 0.257 nan 4.420 nan 0.000 0.274 135 P C -2.262 174.955 177.300 -0.137 0.000 1.256 135 P CA -1.107 61.958 63.100 -0.059 0.000 0.795 135 P CB -0.255 31.449 31.700 0.006 0.000 1.038 136 P HA 0.104 nan 4.420 nan 0.000 0.273 136 P C -0.468 176.709 177.300 -0.205 0.000 1.258 136 P CA -0.116 62.897 63.100 -0.145 0.000 0.802 136 P CB -0.096 31.526 31.700 -0.130 0.000 1.040 137 A N -0.019 122.686 122.820 -0.191 0.000 2.313 137 A HA 0.243 4.565 4.320 0.003 0.000 0.261 137 A C 0.570 177.985 177.584 -0.282 0.000 1.090 137 A CA -0.299 51.604 52.037 -0.222 0.000 0.807 137 A CB -0.465 18.453 19.000 -0.138 0.000 1.055 137 A HN 0.640 nan 8.150 nan 0.000 0.492 138 E N -0.919 119.051 120.200 -0.383 0.000 2.539 138 E HA -0.156 4.196 4.350 0.003 0.000 0.253 138 E C -0.384 175.855 176.600 -0.601 0.000 1.145 138 E CA 1.497 57.667 56.400 -0.382 0.000 0.738 138 E CB -2.507 27.158 29.700 -0.058 0.000 1.308 138 E HN 0.718 nan 8.360 nan 0.000 0.409 139 T N -0.118 113.938 114.554 -0.830 0.000 2.794 139 T HA 0.535 4.887 4.350 0.003 0.000 0.280 139 T C -0.047 174.107 174.700 -0.910 0.000 0.987 139 T CA -0.421 61.286 62.100 -0.655 0.000 0.993 139 T CB 0.773 69.408 68.868 -0.387 0.000 0.939 139 T HN 0.146 nan 8.240 nan 0.000 0.449 140 W N 2.257 123.482 121.300 -0.125 0.000 2.554 140 W HA 0.606 5.268 4.660 0.003 0.000 0.324 140 W C -1.073 175.268 176.519 -0.296 0.000 1.018 140 W CA -1.062 56.212 57.345 -0.119 0.000 1.243 140 W CB 0.924 30.352 29.460 -0.053 0.000 1.345 140 W HN 0.494 nan 8.180 nan 0.000 0.441 141 F N 2.872 122.848 119.950 0.043 0.000 2.404 141 F HA 0.583 5.112 4.527 0.003 0.000 0.339 141 F C -0.313 175.251 175.800 -0.394 0.000 1.105 141 F CA -0.836 57.144 58.000 -0.032 0.000 1.087 141 F CB 0.770 39.811 39.000 0.068 0.000 1.143 141 F HN 0.020 nan 8.300 nan 0.000 0.491 142 F N 4.053 124.305 119.950 0.505 0.000 2.539 142 F HA 0.587 5.116 4.527 0.003 0.000 0.328 142 F C -0.773 175.290 175.800 0.438 0.000 1.148 142 F CA -0.816 57.434 58.000 0.417 0.000 0.940 142 F CB 1.159 40.370 39.000 0.352 0.000 1.194 142 F HN 0.102 nan 8.300 nan 0.000 0.438 143 L N 2.774 124.273 121.223 0.460 0.000 2.319 143 L HA 1.024 5.365 4.340 0.003 0.000 0.267 143 L C -0.355 176.709 176.870 0.324 0.000 1.011 143 L CA -1.152 53.894 54.840 0.344 0.000 0.818 143 L CB 1.989 44.166 42.059 0.197 0.000 1.316 143 L HN 0.638 nan 8.230 nan 0.000 0.432 144 A N 0.421 123.402 122.820 0.268 0.000 2.449 144 A HA 0.944 5.266 4.320 0.003 0.000 0.302 144 A C -0.678 177.002 177.584 0.160 0.000 1.048 144 A CA -0.423 51.757 52.037 0.239 0.000 0.708 144 A CB 1.827 21.005 19.000 0.296 0.000 1.274 144 A HN 0.716 nan 8.150 nan 0.000 0.410 145 T N -0.869 113.768 114.554 0.138 0.000 2.812 145 T HA 0.509 4.860 4.350 0.003 0.000 0.294 145 T C 0.896 175.653 174.700 0.095 0.000 1.159 145 T CA -0.750 61.408 62.100 0.097 0.000 1.008 145 T CB 1.728 70.635 68.868 0.064 0.000 1.289 145 T HN 0.612 nan 8.240 nan 0.000 0.514 146 R N 0.061 120.601 120.500 0.067 0.000 2.057 146 R HA 0.118 4.460 4.340 0.003 0.000 0.224 146 R C -0.008 176.310 176.300 0.029 0.000 1.136 146 R CA 1.108 57.239 56.100 0.053 0.000 0.968 146 R CB 0.083 30.403 30.300 0.034 0.000 0.863 146 R HN 0.652 nan 8.270 nan 0.000 0.433 147 E N -0.146 120.065 120.200 0.018 0.000 2.267 147 E HA 0.236 4.588 4.350 0.003 0.000 0.248 147 E C -2.270 174.329 176.600 -0.001 0.000 0.899 147 E CA -2.454 53.944 56.400 -0.003 0.000 0.764 147 E CB 1.823 31.520 29.700 -0.005 0.000 1.227 147 E HN -0.048 nan 8.360 nan 0.000 0.421 148 P HA -0.115 nan 4.420 nan 0.000 0.221 148 P C 0.504 177.798 177.300 -0.010 0.000 1.145 148 P CA 0.866 63.963 63.100 -0.005 0.000 0.795 148 P CB 0.409 32.100 31.700 -0.015 0.000 0.775 149 E N -0.944 119.246 120.200 -0.017 0.000 2.418 149 E HA -0.088 4.264 4.350 0.003 0.000 0.197 149 E C 1.667 178.263 176.600 -0.006 0.000 1.026 149 E CA 0.452 56.844 56.400 -0.014 0.000 0.862 149 E CB -0.157 29.532 29.700 -0.019 0.000 0.799 149 E HN 0.269 nan 8.360 nan 0.000 0.518 150 R N 0.356 120.855 120.500 -0.003 0.000 2.319 150 R HA 0.051 4.393 4.340 0.003 0.000 0.204 150 R C -0.090 176.211 176.300 0.001 0.000 0.954 150 R CA -0.112 55.989 56.100 0.001 0.000 1.066 150 R CB 0.233 30.535 30.300 0.003 0.000 0.991 150 R HN -0.088 nan 8.270 nan 0.000 0.486 151 L N 1.016 122.239 121.223 0.000 0.000 2.325 151 L HA 0.260 4.602 4.340 0.003 0.000 0.278 151 L C -0.730 176.139 176.870 -0.003 0.000 1.023 151 L CA -1.126 53.714 54.840 0.000 0.000 0.811 151 L CB 1.300 43.361 42.059 0.003 0.000 1.249 151 L HN -0.051 nan 8.230 nan 0.000 0.431 152 L N 4.032 125.252 121.223 -0.005 0.000 2.667 152 L HA -0.010 4.332 4.340 0.003 0.000 0.278 152 L C 1.573 178.439 176.870 -0.007 0.000 1.217 152 L CA 1.154 55.990 54.840 -0.006 0.000 0.935 152 L CB -0.110 41.944 42.059 -0.010 0.000 1.193 152 L HN 0.889 nan 8.230 nan 0.000 0.493 153 A N 3.713 126.530 122.820 -0.005 0.000 1.923 153 A HA -0.367 3.954 4.320 0.003 0.000 0.222 153 A C 2.012 179.593 177.584 -0.004 0.000 1.258 153 A CA 3.035 55.069 52.037 -0.005 0.000 0.670 153 A CB -1.400 17.598 19.000 -0.003 0.000 0.834 153 A HN 0.973 nan 8.150 nan 0.000 0.470 154 T N -2.842 111.709 114.554 -0.006 0.000 3.023 154 T HA 0.052 4.403 4.350 0.003 0.000 0.266 154 T C 1.638 176.333 174.700 -0.008 0.000 1.093 154 T CA 1.177 63.274 62.100 -0.005 0.000 1.129 154 T CB -0.226 68.638 68.868 -0.006 0.000 0.899 154 T HN 0.362 nan 8.240 nan 0.000 0.491 155 L N 0.874 122.089 121.223 -0.014 0.000 2.156 155 L HA 0.312 4.654 4.340 0.003 0.000 0.208 155 L C 2.505 179.366 176.870 -0.017 0.000 1.095 155 L CA 1.355 56.181 54.840 -0.023 0.000 0.770 155 L CB -0.860 41.184 42.059 -0.026 0.000 0.914 155 L HN 0.089 nan 8.230 nan 0.000 0.439 156 R N -0.414 120.080 120.500 -0.010 0.000 2.092 156 R HA -0.064 4.278 4.340 0.003 0.000 0.231 156 R C 2.125 178.422 176.300 -0.005 0.000 1.119 156 R CA 1.314 57.409 56.100 -0.008 0.000 0.970 156 R CB -0.131 30.165 30.300 -0.007 0.000 0.864 156 R HN 0.666 nan 8.270 nan 0.000 0.440 157 S N -0.556 115.145 115.700 0.002 0.000 2.603 157 S HA 0.038 4.510 4.470 0.003 0.000 0.220 157 S C 1.415 176.035 174.600 0.033 0.000 0.967 157 S CA 0.107 58.315 58.200 0.014 0.000 0.920 157 S CB 0.113 63.323 63.200 0.015 0.000 0.773 157 S HN 0.251 nan 8.310 nan 0.000 0.529 158 R N -0.383 120.135 120.500 0.029 0.000 2.290 158 R HA 0.330 4.672 4.340 0.003 0.000 0.197 158 R C 0.010 176.348 176.300 0.064 0.000 0.913 158 R CA 0.041 56.181 56.100 0.065 0.000 1.040 158 R CB 0.043 30.372 30.300 0.049 0.000 0.992 158 R HN 0.375 nan 8.270 nan 0.000 0.500 159 C N 0.896 120.192 119.300 -0.006 0.000 2.335 159 C HA 0.448 4.910 4.460 0.003 0.000 0.363 159 C C 0.372 175.226 174.990 -0.226 0.000 1.198 159 C CA -1.045 57.915 59.018 -0.097 0.000 2.279 159 C CB 1.137 28.839 27.740 -0.063 0.000 2.334 159 C HN 0.386 nan 8.230 nan 0.000 0.559 160 R N 1.019 121.220 120.500 -0.499 0.000 2.407 160 R HA 0.680 5.022 4.340 0.003 0.000 0.303 160 R C -1.147 175.055 176.300 -0.163 0.000 0.981 160 R CA -0.405 55.436 56.100 -0.431 0.000 0.905 160 R CB 0.539 30.395 30.300 -0.740 0.000 1.099 160 R HN 0.625 nan 8.270 nan 0.000 0.459 161 L N 3.632 124.815 121.223 -0.067 0.000 2.292 161 L HA 0.347 4.689 4.340 0.003 0.000 0.284 161 L C -1.068 175.860 176.870 0.097 0.000 1.065 161 L CA -0.112 54.739 54.840 0.018 0.000 0.806 161 L CB 0.897 42.956 42.059 0.000 0.000 1.175 161 L HN 0.838 nan 8.230 nan 0.000 0.431 162 H N 3.563 122.676 119.070 0.072 0.000 2.609 162 H HA 0.360 4.917 4.556 0.003 0.000 0.344 162 H C -1.717 173.722 175.328 0.184 0.000 1.040 162 H CA -0.594 55.518 56.048 0.107 0.000 1.216 162 H CB 1.025 30.846 29.762 0.099 0.000 1.529 162 H HN 0.552 nan 8.280 nan 0.000 0.519 163 Y N 5.743 125.786 120.300 -0.428 0.000 2.341 163 Y HA 0.311 4.863 4.550 0.003 0.000 0.340 163 Y C -1.314 174.486 175.900 -0.167 0.000 0.997 163 Y CA -1.523 56.454 58.100 -0.205 0.000 1.149 163 Y CB 0.703 39.065 38.460 -0.163 0.000 1.171 163 Y HN 0.664 nan 8.280 nan 0.000 0.494 164 L N 7.053 128.247 121.223 -0.049 0.000 2.422 164 L HA 0.543 4.885 4.340 0.003 0.000 0.256 164 L C 0.092 176.646 176.870 -0.527 0.000 1.202 164 L CA -0.246 54.509 54.840 -0.142 0.000 1.119 164 L CB -0.793 41.333 42.059 0.112 0.000 1.383 164 L HN 0.775 nan 8.230 nan 0.000 0.411 165 A N 5.495 127.762 122.820 -0.920 0.000 2.440 165 A HA 0.594 4.916 4.320 0.003 0.000 0.251 165 A C -2.262 175.080 177.584 -0.403 0.000 1.089 165 A CA -0.942 50.579 52.037 -0.860 0.000 0.779 165 A CB -0.496 18.062 19.000 -0.737 0.000 1.022 165 A HN 0.512 nan 8.150 nan 0.000 0.492 166 P HA 0.367 nan 4.420 nan 0.000 0.275 166 P C -2.562 174.532 177.300 -0.343 0.000 1.228 166 P CA -1.223 61.645 63.100 -0.386 0.000 0.786 166 P CB -0.292 31.233 31.700 -0.291 0.000 0.927 167 P HA 0.190 nan 4.420 nan 0.000 0.269 167 P C -2.318 174.891 177.300 -0.151 0.000 1.215 167 P CA -1.031 61.910 63.100 -0.265 0.000 0.780 167 P CB -1.318 30.270 31.700 -0.187 0.000 0.898 168 P HA -0.142 nan 4.420 nan 0.000 0.264 168 P C 1.090 178.399 177.300 0.015 0.000 1.156 168 P CA 0.657 63.744 63.100 -0.022 0.000 0.756 168 P CB 0.346 32.046 31.700 0.001 0.000 0.764 169 E N 1.989 122.191 120.200 0.003 0.000 2.070 169 E HA -0.341 4.011 4.350 0.003 0.000 0.197 169 E C 1.675 178.297 176.600 0.036 0.000 1.004 169 E CA 1.388 57.793 56.400 0.009 0.000 0.805 169 E CB 0.013 29.719 29.700 0.010 0.000 0.744 169 E HN 0.370 nan 8.360 nan 0.000 0.451 170 Q N -0.219 119.613 119.800 0.054 0.000 2.030 170 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 170 Q C 1.864 177.928 176.000 0.107 0.000 0.986 170 Q CA 1.983 57.827 55.803 0.068 0.000 0.843 170 Q CB -0.741 28.039 28.738 0.071 0.000 0.904 170 Q HN 0.454 nan 8.270 nan 0.000 0.420 171 Y N -0.007 120.299 120.300 0.010 0.000 2.151 171 Y HA -0.236 4.316 4.550 0.003 0.000 0.284 171 Y C 2.013 177.960 175.900 0.079 0.000 1.166 171 Y CA 1.989 60.113 58.100 0.040 0.000 1.163 171 Y CB -0.723 37.739 38.460 0.004 0.000 0.974 171 Y HN 0.204 nan 8.280 nan 0.000 0.511 172 A N -1.300 121.542 122.820 0.037 0.000 2.015 172 A HA -0.063 4.259 4.320 0.003 0.000 0.219 172 A C 2.264 179.867 177.584 0.032 0.000 1.163 172 A CA 1.654 53.679 52.037 -0.021 0.000 0.646 172 A CB -0.991 17.964 19.000 -0.075 0.000 0.806 172 A HN 0.327 nan 8.150 nan 0.000 0.448 173 V N -0.655 119.263 119.914 0.008 0.000 2.535 173 V HA -0.127 3.995 4.120 0.003 0.000 0.246 173 V C 2.612 178.684 176.094 -0.036 0.000 1.045 173 V CA 2.165 64.461 62.300 -0.008 0.000 1.058 173 V CB -0.922 30.899 31.823 -0.004 0.000 0.689 173 V HN 0.571 nan 8.190 nan 0.000 0.461 174 T N -0.501 114.031 114.554 -0.036 0.000 2.821 174 T HA -0.224 4.128 4.350 0.003 0.000 0.267 174 T C 1.586 176.248 174.700 -0.063 0.000 1.046 174 T CA 1.474 63.542 62.100 -0.055 0.000 1.139 174 T CB -0.343 68.507 68.868 -0.030 0.000 0.871 174 T HN 0.705 nan 8.240 nan 0.000 0.454 175 W N 1.956 123.081 121.300 -0.292 0.000 2.317 175 W HA -0.182 4.480 4.660 0.003 0.000 0.318 175 W C 1.694 178.147 176.519 -0.111 0.000 1.227 175 W CA 1.067 58.282 57.345 -0.217 0.000 1.269 175 W CB -0.600 28.740 29.460 -0.199 0.000 1.155 175 W HN 0.227 nan 8.180 nan 0.000 0.484 176 L N 1.440 122.560 121.223 -0.171 0.000 2.017 176 L HA -0.276 4.066 4.340 0.003 0.000 0.208 176 L C 2.842 179.508 176.870 -0.341 0.000 1.073 176 L CA 2.022 56.689 54.840 -0.288 0.000 0.745 176 L CB -1.114 40.869 42.059 -0.126 0.000 0.894 176 L HN 0.005 nan 8.230 nan 0.000 0.432 177 S N -0.554 114.997 115.700 -0.249 0.000 2.461 177 S HA -0.281 4.191 4.470 0.003 0.000 0.246 177 S C 1.884 176.334 174.600 -0.251 0.000 1.007 177 S CA 1.313 59.374 58.200 -0.231 0.000 0.976 177 S CB -0.506 62.601 63.200 -0.156 0.000 0.763 177 S HN 0.445 nan 8.310 nan 0.000 0.508 178 R N 0.416 120.725 120.500 -0.318 0.000 2.334 178 R HA 0.164 4.506 4.340 0.003 0.000 0.212 178 R C 1.220 177.299 176.300 -0.368 0.000 0.897 178 R CA 0.216 56.130 56.100 -0.311 0.000 1.056 178 R CB 0.269 30.386 30.300 -0.304 0.000 1.046 178 R HN 0.383 nan 8.270 nan 0.000 0.513 179 E N -0.208 119.730 120.200 -0.437 0.000 2.330 179 E HA 0.101 4.453 4.350 0.003 0.000 0.200 179 E C 0.249 176.676 176.600 -0.288 0.000 0.922 179 E CA 0.433 56.606 56.400 -0.378 0.000 0.935 179 E CB 1.073 30.506 29.700 -0.446 0.000 0.917 179 E HN 0.027 nan 8.360 nan 0.000 0.491 180 V N 0.911 120.617 119.914 -0.347 0.000 3.102 180 V HA 0.403 4.524 4.120 0.003 0.000 0.312 180 V C -0.269 175.606 176.094 -0.364 0.000 1.135 180 V CA -1.096 60.981 62.300 -0.372 0.000 1.022 180 V CB 1.837 33.298 31.823 -0.602 0.000 1.056 180 V HN 0.105 nan 8.190 nan 0.000 0.436 181 T N 0.737 115.101 114.554 -0.315 0.000 2.874 181 T HA 0.801 5.153 4.350 0.003 0.000 0.321 181 T C -0.566 173.964 174.700 -0.284 0.000 1.075 181 T CA -0.529 61.416 62.100 -0.259 0.000 0.966 181 T CB 0.580 69.346 68.868 -0.170 0.000 1.001 181 T HN 0.390 nan 8.240 nan 0.000 0.476 182 M N 1.952 121.357 119.600 -0.325 0.000 2.716 182 M HA 0.528 5.009 4.480 0.003 0.000 0.278 182 M C 0.252 176.434 176.300 -0.197 0.000 1.281 182 M CA -0.849 54.264 55.300 -0.311 0.000 0.814 182 M CB 2.180 34.435 32.600 -0.576 0.000 1.719 182 M HN 0.762 nan 8.290 nan 0.000 0.457 183 S N 0.537 116.169 115.700 -0.113 0.000 2.579 183 S HA 0.159 4.630 4.470 0.003 0.000 0.275 183 S C 0.828 175.388 174.600 -0.067 0.000 1.345 183 S CA -0.316 57.847 58.200 -0.061 0.000 1.031 183 S CB 0.893 64.090 63.200 -0.005 0.000 0.892 183 S HN 0.604 nan 8.310 nan 0.000 0.529 184 Q N 0.923 120.694 119.800 -0.049 0.000 2.096 184 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 184 Q C 1.400 177.398 176.000 -0.004 0.000 0.982 184 Q CA 1.922 57.703 55.803 -0.038 0.000 0.850 184 Q CB -0.567 28.154 28.738 -0.027 0.000 0.901 184 Q HN 0.780 nan 8.270 nan 0.000 0.422 185 D N 0.231 120.641 120.400 0.016 0.000 2.149 185 D HA -0.124 4.518 4.640 0.003 0.000 0.198 185 D C 1.714 178.066 176.300 0.086 0.000 0.990 185 D CA 1.309 55.336 54.000 0.045 0.000 0.839 185 D CB -0.110 40.717 40.800 0.046 0.000 0.948 185 D HN 0.250 nan 8.370 nan 0.000 0.460 186 A N 0.887 123.763 122.820 0.094 0.000 1.834 186 A HA -0.175 4.147 4.320 0.003 0.000 0.216 186 A C 2.407 180.085 177.584 0.157 0.000 1.203 186 A CA 1.310 53.448 52.037 0.168 0.000 0.621 186 A CB -1.055 17.993 19.000 0.081 0.000 0.841 186 A HN 0.231 nan 8.150 nan 0.000 0.446 187 L N -1.201 120.055 121.223 0.055 0.000 1.987 187 L HA -0.296 4.046 4.340 0.003 0.000 0.230 187 L C 2.550 179.486 176.870 0.109 0.000 1.089 187 L CA 1.820 56.699 54.840 0.066 0.000 0.802 187 L CB -1.008 41.014 42.059 -0.061 0.000 0.905 187 L HN 0.446 nan 8.230 nan 0.000 0.441 188 L N -0.012 121.251 121.223 0.067 0.000 2.085 188 L HA -0.289 4.053 4.340 0.003 0.000 0.218 188 L C 2.593 179.519 176.870 0.094 0.000 1.080 188 L CA 2.369 57.249 54.840 0.067 0.000 0.776 188 L CB -1.086 41.002 42.059 0.048 0.000 0.891 188 L HN 0.322 nan 8.230 nan 0.000 0.437 189 A N -1.293 121.607 122.820 0.134 0.000 1.872 189 A HA 0.016 4.338 4.320 0.003 0.000 0.214 189 A C 2.451 180.135 177.584 0.166 0.000 1.187 189 A CA 1.761 53.884 52.037 0.144 0.000 0.614 189 A CB -1.116 17.990 19.000 0.176 0.000 0.826 189 A HN 0.536 nan 8.150 nan 0.000 0.442 190 A N -0.274 122.683 122.820 0.227 0.000 1.892 190 A HA -0.180 4.142 4.320 0.003 0.000 0.218 190 A C 2.179 179.842 177.584 0.131 0.000 1.188 190 A CA 1.941 54.076 52.037 0.164 0.000 0.631 190 A CB -0.777 18.204 19.000 -0.032 0.000 0.822 190 A HN 0.739 nan 8.150 nan 0.000 0.447 191 L N -1.036 120.262 121.223 0.125 0.000 2.083 191 L HA -0.100 4.242 4.340 0.003 0.000 0.209 191 L C 2.436 179.354 176.870 0.079 0.000 1.083 191 L CA 2.040 56.933 54.840 0.089 0.000 0.752 191 L CB -0.260 41.837 42.059 0.064 0.000 0.899 191 L HN 0.343 nan 8.230 nan 0.000 0.433 192 R N -1.504 119.049 120.500 0.088 0.000 2.210 192 R HA 0.104 4.446 4.340 0.003 0.000 0.203 192 R C 2.152 178.522 176.300 0.117 0.000 1.010 192 R CA 0.507 56.656 56.100 0.083 0.000 1.008 192 R CB -0.078 30.262 30.300 0.067 0.000 0.923 192 R HN 0.341 nan 8.270 nan 0.000 0.469 193 L N -0.295 121.011 121.223 0.139 0.000 2.083 193 L HA -0.111 4.231 4.340 0.003 0.000 0.209 193 L C 1.274 178.314 176.870 0.284 0.000 1.083 193 L CA 1.155 56.129 54.840 0.222 0.000 0.752 193 L CB -0.019 42.147 42.059 0.180 0.000 0.899 193 L HN 0.048 nan 8.230 nan 0.000 0.433 194 S N -0.405 115.401 115.700 0.177 0.000 2.679 194 S HA 0.326 4.798 4.470 0.003 0.000 0.233 194 S C 1.190 175.836 174.600 0.076 0.000 0.951 194 S CA 0.392 58.668 58.200 0.128 0.000 0.973 194 S CB 0.274 63.538 63.200 0.107 0.000 0.778 194 S HN 0.438 nan 8.310 nan 0.000 0.477 195 A N 0.235 123.107 122.820 0.087 0.000 2.799 195 A HA -0.119 4.202 4.320 0.003 0.000 0.274 195 A C 1.586 179.183 177.584 0.023 0.000 1.393 195 A CA 1.256 53.327 52.037 0.057 0.000 0.909 195 A CB -1.966 17.062 19.000 0.046 0.000 1.012 195 A HN 1.507 nan 8.150 nan 0.000 0.653 196 G N -2.666 106.137 108.800 0.006 0.000 2.316 196 G HA2 0.118 4.080 3.960 0.003 0.000 0.203 196 G HA3 0.118 4.080 3.960 0.003 0.000 0.203 196 G C 0.614 175.447 174.900 -0.112 0.000 0.999 196 G CA 0.975 46.048 45.100 -0.044 0.000 0.649 196 G HN 2.231 nan 8.290 nan 0.000 0.489 197 S N 3.339 118.984 115.700 -0.092 0.000 2.457 197 S HA 0.536 5.008 4.470 0.003 0.000 0.294 197 S C -1.707 172.807 174.600 -0.144 0.000 1.201 197 S CA -0.485 57.622 58.200 -0.154 0.000 1.112 197 S CB 0.703 63.865 63.200 -0.063 0.000 1.018 197 S HN 0.261 nan 8.310 nan 0.000 0.511 198 P HA 0.344 nan 4.420 nan 0.000 0.272 198 P C 1.250 178.547 177.300 -0.006 0.000 1.240 198 P CA 0.517 63.561 63.100 -0.093 0.000 0.791 198 P CB 0.342 31.920 31.700 -0.204 0.000 0.978 199 G N 0.729 109.633 108.800 0.173 0.000 2.708 199 G HA2 -0.410 3.552 3.960 0.003 0.000 0.229 199 G HA3 -0.410 3.552 3.960 0.003 0.000 0.229 199 G C 1.380 176.367 174.900 0.146 0.000 1.236 199 G CA 0.781 45.983 45.100 0.169 0.000 0.749 199 G HN 0.686 nan 8.290 nan 0.000 0.515 200 A N 0.858 123.730 122.820 0.086 0.000 1.933 200 A HA 0.391 4.713 4.320 0.003 0.000 0.218 200 A C 2.904 180.563 177.584 0.124 0.000 1.175 200 A CA 3.230 55.332 52.037 0.108 0.000 0.628 200 A CB -0.977 18.069 19.000 0.076 0.000 0.814 200 A HN 1.973 nan 8.150 nan 0.000 0.444 201 A N -0.129 122.761 122.820 0.116 0.000 1.834 201 A HA -0.139 4.183 4.320 0.003 0.000 0.216 201 A C 2.190 179.893 177.584 0.199 0.000 1.203 201 A CA 1.580 53.701 52.037 0.140 0.000 0.621 201 A CB -1.006 18.082 19.000 0.148 0.000 0.841 201 A HN 0.648 nan 8.150 nan 0.000 0.446 202 L N -0.688 120.687 121.223 0.254 0.000 2.103 202 L HA -0.302 4.040 4.340 0.003 0.000 0.215 202 L C 2.776 179.809 176.870 0.272 0.000 1.080 202 L CA 1.749 56.770 54.840 0.303 0.000 0.764 202 L CB -0.323 41.886 42.059 0.250 0.000 0.890 202 L HN 0.463 nan 8.230 nan 0.000 0.435 203 A N -0.476 122.467 122.820 0.205 0.000 1.972 203 A HA -0.191 4.131 4.320 0.003 0.000 0.219 203 A C 2.121 179.792 177.584 0.145 0.000 1.169 203 A CA 1.566 53.708 52.037 0.175 0.000 0.635 203 A CB -0.666 18.434 19.000 0.167 0.000 0.810 203 A HN 0.512 nan 8.150 nan 0.000 0.446 204 L N -1.946 119.327 121.223 0.083 0.000 2.042 204 L HA -0.196 4.145 4.340 0.003 0.000 0.210 204 L C 2.237 179.052 176.870 -0.090 0.000 1.076 204 L CA 1.388 56.227 54.840 -0.002 0.000 0.749 204 L CB -0.515 41.467 42.059 -0.129 0.000 0.893 204 L HN 0.436 nan 8.230 nan 0.000 0.432 205 F N -0.792 119.171 119.950 0.021 0.000 2.558 205 F HA -0.092 4.437 4.527 0.003 0.000 0.298 205 F C 2.565 178.369 175.800 0.006 0.000 1.119 205 F CA 0.641 58.595 58.000 -0.076 0.000 1.451 205 F CB -0.357 38.509 39.000 -0.224 0.000 1.091 205 F HN 0.092 nan 8.300 nan 0.000 0.563 206 Q N 0.237 120.154 119.800 0.194 0.000 2.123 206 Q HA 0.076 4.418 4.340 0.003 0.000 0.196 206 Q C 1.958 178.035 176.000 0.129 0.000 0.958 206 Q CA 0.799 56.690 55.803 0.146 0.000 0.841 206 Q CB -0.508 28.311 28.738 0.135 0.000 0.915 206 Q HN 0.429 nan 8.270 nan 0.000 0.455 207 G N 0.828 109.710 108.800 0.137 0.000 2.441 207 G HA2 -0.125 3.837 3.960 0.003 0.000 0.258 207 G HA3 -0.125 3.837 3.960 0.003 0.000 0.258 207 G C 0.094 175.068 174.900 0.123 0.000 1.487 207 G CA -0.110 45.066 45.100 0.127 0.000 1.058 207 G HN 0.078 nan 8.290 nan 0.000 0.552 208 D N -0.649 119.820 120.400 0.115 0.000 2.349 208 D HA 0.007 4.648 4.640 0.003 0.000 0.224 208 D C 2.086 178.459 176.300 0.121 0.000 1.029 208 D CA -0.062 53.999 54.000 0.102 0.000 0.879 208 D CB 0.053 40.901 40.800 0.081 0.000 0.906 208 D HN 0.153 nan 8.370 nan 0.000 0.528 209 N N -0.080 118.718 118.700 0.164 0.000 2.039 209 N HA -0.167 4.575 4.740 0.003 0.000 0.193 209 N C 1.736 177.363 175.510 0.195 0.000 1.044 209 N CA 0.672 53.864 53.050 0.237 0.000 0.847 209 N CB -0.543 38.108 38.487 0.273 0.000 1.030 209 N HN 0.387 nan 8.380 nan 0.000 0.422 210 W N 2.280 123.531 121.300 -0.083 0.000 2.342 210 W HA -0.146 4.516 4.660 0.004 0.000 0.297 210 W C 1.834 178.278 176.519 -0.126 0.000 1.213 210 W CA 1.073 58.293 57.345 -0.209 0.000 1.251 210 W CB -0.122 29.208 29.460 -0.217 0.000 1.136 210 W HN 0.298 nan 8.180 nan 0.000 0.526 211 Q N -0.303 119.575 119.800 0.129 0.000 2.297 211 Q HA -0.177 4.164 4.340 0.003 0.000 0.208 211 Q C 2.253 178.226 176.000 -0.044 0.000 0.981 211 Q CA 1.767 57.596 55.803 0.043 0.000 0.876 211 Q CB -0.196 28.584 28.738 0.070 0.000 0.921 211 Q HN 0.240 nan 8.270 nan 0.000 0.446 212 A N -0.007 122.798 122.820 -0.025 0.000 2.044 212 A HA -0.038 4.284 4.320 0.003 0.000 0.213 212 A C 1.830 179.415 177.584 0.002 0.000 1.169 212 A CA 0.491 52.536 52.037 0.014 0.000 0.724 212 A CB -0.136 18.914 19.000 0.084 0.000 0.840 212 A HN 0.201 nan 8.150 nan 0.000 0.463 213 R N 0.243 120.575 120.500 -0.280 0.000 2.075 213 R HA -0.109 4.233 4.340 0.003 0.000 0.232 213 R C 1.843 177.869 176.300 -0.456 0.000 1.126 213 R CA 1.770 57.499 56.100 -0.619 0.000 0.963 213 R CB -0.280 29.146 30.300 -1.457 0.000 0.858 213 R HN 0.584 nan 8.270 nan 0.000 0.435 214 E N -0.891 119.037 120.200 -0.452 0.000 2.204 214 E HA -0.140 4.212 4.350 0.003 0.000 0.195 214 E C 1.389 177.884 176.600 -0.176 0.000 0.990 214 E CA 1.708 57.927 56.400 -0.301 0.000 0.821 214 E CB 0.189 29.761 29.700 -0.214 0.000 0.750 214 E HN 0.442 nan 8.360 nan 0.000 0.477 215 T N 0.868 115.342 114.554 -0.133 0.000 2.896 215 T HA -0.102 4.249 4.350 0.003 0.000 0.263 215 T C 1.682 176.336 174.700 -0.077 0.000 1.050 215 T CA 0.373 62.423 62.100 -0.085 0.000 1.140 215 T CB -0.104 68.730 68.868 -0.057 0.000 0.877 215 T HN 0.048 nan 8.240 nan 0.000 0.457 216 L N 1.331 122.518 121.223 -0.060 0.000 2.017 216 L HA -0.037 4.305 4.340 0.003 0.000 0.208 216 L C 2.498 179.318 176.870 -0.083 0.000 1.073 216 L CA 1.434 56.252 54.840 -0.037 0.000 0.745 216 L CB -1.134 40.954 42.059 0.049 0.000 0.894 216 L HN 0.319 nan 8.230 nan 0.000 0.432 217 C N -1.135 118.088 119.300 -0.127 0.000 2.413 217 C HA -0.175 4.287 4.460 0.003 0.000 0.276 217 C C 2.736 177.658 174.990 -0.113 0.000 1.248 217 C CA 0.797 59.733 59.018 -0.137 0.000 1.742 217 C CB -0.821 26.810 27.740 -0.182 0.000 2.017 217 C HN 0.597 nan 8.230 nan 0.000 0.481 218 Q N 1.030 120.768 119.800 -0.103 0.000 2.020 218 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 218 Q C 2.404 178.361 176.000 -0.071 0.000 0.982 218 Q CA 2.323 58.078 55.803 -0.080 0.000 0.838 218 Q CB -0.636 28.056 28.738 -0.076 0.000 0.899 218 Q HN 0.634 nan 8.270 nan 0.000 0.423 219 A N -0.135 122.636 122.820 -0.082 0.000 1.908 219 A HA -0.191 4.130 4.320 0.003 0.000 0.218 219 A C 2.014 179.547 177.584 -0.085 0.000 1.181 219 A CA 1.579 53.570 52.037 -0.077 0.000 0.627 219 A CB -0.865 18.082 19.000 -0.089 0.000 0.818 219 A HN 0.417 nan 8.150 nan 0.000 0.445 220 L N -0.256 120.882 121.223 -0.143 0.000 2.046 220 L HA -0.066 4.276 4.340 0.003 0.000 0.208 220 L C 2.750 179.488 176.870 -0.220 0.000 1.077 220 L CA 2.018 56.712 54.840 -0.243 0.000 0.747 220 L CB -0.843 41.096 42.059 -0.200 0.000 0.896 220 L HN 0.372 nan 8.230 nan 0.000 0.432 221 A N -1.957 120.784 122.820 -0.133 0.000 2.139 221 A HA -0.294 4.028 4.320 0.003 0.000 0.221 221 A C 2.158 179.688 177.584 -0.090 0.000 1.159 221 A CA 2.012 53.984 52.037 -0.108 0.000 0.662 221 A CB -0.925 18.032 19.000 -0.070 0.000 0.796 221 A HN 0.693 nan 8.150 nan 0.000 0.463 222 Y N -0.343 119.839 120.300 -0.196 0.000 2.464 222 Y HA 0.045 4.597 4.550 0.002 0.000 0.288 222 Y C 2.503 178.275 175.900 -0.212 0.000 1.133 222 Y CA 1.148 59.145 58.100 -0.172 0.000 1.223 222 Y CB -0.046 38.334 38.460 -0.134 0.000 1.187 222 Y HN 0.231 nan 8.280 nan 0.000 0.539 223 S N 0.128 115.657 115.700 -0.286 0.000 2.368 223 S HA -0.180 4.292 4.470 0.003 0.000 0.225 223 S C 2.000 176.270 174.600 -0.549 0.000 1.030 223 S CA 1.360 59.254 58.200 -0.509 0.000 0.999 223 S CB -0.778 61.982 63.200 -0.733 0.000 0.844 223 S HN 0.309 nan 8.310 nan 0.000 0.459 224 V N 3.130 122.748 119.914 -0.493 0.000 2.215 224 V HA -0.177 3.945 4.120 0.003 0.000 0.246 224 V C -0.545 175.424 176.094 -0.208 0.000 1.047 224 V CA 2.146 64.303 62.300 -0.237 0.000 0.999 224 V CB -1.776 29.933 31.823 -0.189 0.000 0.635 224 V HN 0.324 nan 8.190 nan 0.000 0.450 225 P HA -0.165 nan 4.420 nan 0.000 0.217 225 P C 1.925 179.088 177.300 -0.229 0.000 1.151 225 P CA 2.357 65.208 63.100 -0.415 0.000 0.849 225 P CB -0.182 31.273 31.700 -0.408 0.000 0.787 226 S N -2.610 112.888 115.700 -0.336 0.000 2.478 226 S HA 0.237 4.709 4.470 0.003 0.000 0.222 226 S C 1.767 176.305 174.600 -0.104 0.000 1.008 226 S CA 0.646 58.670 58.200 -0.293 0.000 0.928 226 S CB -1.041 61.767 63.200 -0.654 0.000 0.781 226 S HN 0.296 nan 8.310 nan 0.000 0.518 227 G N 1.292 110.086 108.800 -0.010 0.000 2.159 227 G HA2 -0.227 3.735 3.960 0.003 0.000 0.256 227 G HA3 -0.227 3.735 3.960 0.003 0.000 0.256 227 G C -0.223 174.845 174.900 0.279 0.000 0.977 227 G CA 0.182 45.407 45.100 0.209 0.000 0.652 227 G HN 0.603 nan 8.290 nan 0.000 0.531 228 D N -0.213 120.255 120.400 0.114 0.000 2.494 228 D HA 0.388 5.030 4.640 0.003 0.000 0.217 228 D C 0.839 177.271 176.300 0.220 0.000 1.153 228 D CA -0.736 53.389 54.000 0.209 0.000 0.954 228 D CB -0.127 40.820 40.800 0.245 0.000 1.034 228 D HN 0.349 nan 8.370 nan 0.000 0.518 229 W N 1.993 123.360 121.300 0.113 0.000 2.942 229 W HA 0.039 4.701 4.660 0.002 0.000 0.263 229 W C 1.638 178.238 176.519 0.135 0.000 1.296 229 W CA -0.341 57.067 57.345 0.106 0.000 1.504 229 W CB -0.581 28.929 29.460 0.083 0.000 1.096 229 W HN 0.469 nan 8.180 nan 0.000 0.639 230 Y N 1.557 122.001 120.300 0.239 0.000 2.333 230 Y HA -0.267 4.285 4.550 0.003 0.000 0.290 230 Y C 2.594 178.558 175.900 0.107 0.000 1.144 230 Y CA 1.731 59.917 58.100 0.144 0.000 1.228 230 Y CB -0.802 37.720 38.460 0.104 0.000 0.985 230 Y HN -0.074 nan 8.280 nan 0.000 0.542 231 S N 0.179 115.905 115.700 0.044 0.000 2.423 231 S HA -0.221 4.250 4.470 0.003 0.000 0.238 231 S C 1.892 176.429 174.600 -0.105 0.000 1.028 231 S CA 1.655 59.823 58.200 -0.054 0.000 1.000 231 S CB -0.826 62.431 63.200 0.095 0.000 0.797 231 S HN 0.600 nan 8.310 nan 0.000 0.487 232 L N 0.412 121.605 121.223 -0.051 0.000 2.456 232 L HA -0.024 4.318 4.340 0.003 0.000 0.224 232 L C 2.430 179.258 176.870 -0.070 0.000 1.148 232 L CA 0.375 55.185 54.840 -0.051 0.000 0.825 232 L CB -0.750 41.316 42.059 0.012 0.000 0.937 232 L HN 0.355 nan 8.230 nan 0.000 0.450 233 L N 0.995 122.130 121.223 -0.146 0.000 1.971 233 L HA -0.249 4.093 4.340 0.003 0.000 0.215 233 L C 2.769 179.582 176.870 -0.095 0.000 1.072 233 L CA 2.276 57.033 54.840 -0.138 0.000 0.758 233 L CB -0.877 41.018 42.059 -0.273 0.000 0.889 233 L HN 0.204 nan 8.230 nan 0.000 0.433 234 A N -0.829 121.917 122.820 -0.122 0.000 1.917 234 A HA -0.203 4.119 4.320 0.003 0.000 0.219 234 A C 2.317 179.876 177.584 -0.041 0.000 1.182 234 A CA 2.245 54.237 52.037 -0.075 0.000 0.633 234 A CB -1.183 17.765 19.000 -0.086 0.000 0.819 234 A HN 0.616 nan 8.150 nan 0.000 0.448 235 A N -1.499 121.293 122.820 -0.048 0.000 2.169 235 A HA 0.369 4.690 4.320 0.003 0.000 0.212 235 A C 1.914 179.485 177.584 -0.022 0.000 1.153 235 A CA 0.953 52.970 52.037 -0.033 0.000 0.756 235 A CB -0.263 18.716 19.000 -0.035 0.000 0.813 235 A HN 0.461 nan 8.150 nan 0.000 0.471 236 L N -1.326 119.889 121.223 -0.013 0.000 2.467 236 L HA 0.144 4.486 4.340 0.003 0.000 0.213 236 L C 0.729 177.611 176.870 0.020 0.000 1.053 236 L CA -0.102 54.735 54.840 -0.006 0.000 0.847 236 L CB -0.147 41.917 42.059 0.007 0.000 1.075 236 L HN 0.230 nan 8.230 nan 0.000 0.479 237 N N 1.493 120.207 118.700 0.024 0.000 2.406 237 N HA 0.023 4.765 4.740 0.003 0.000 0.269 237 N C -0.799 174.770 175.510 0.098 0.000 1.210 237 N CA 0.640 53.713 53.050 0.037 0.000 0.966 237 N CB -0.372 38.121 38.487 0.011 0.000 1.293 237 N HN 0.222 nan 8.380 nan 0.000 0.491 238 H N 1.270 120.317 119.070 -0.038 0.000 2.969 238 H HA 0.036 4.593 4.556 0.003 0.000 0.304 238 H C -0.154 175.148 175.328 -0.043 0.000 1.400 238 H CA -0.358 55.668 56.048 -0.036 0.000 1.182 238 H CB 0.966 30.705 29.762 -0.039 0.000 1.865 238 H HN 0.496 nan 8.280 nan 0.000 0.512 239 E N 0.763 120.729 120.200 -0.390 0.000 2.208 239 E HA -0.083 4.268 4.350 0.003 0.000 0.193 239 E C 0.312 176.935 176.600 0.039 0.000 0.988 239 E CA 0.559 56.867 56.400 -0.154 0.000 0.828 239 E CB 0.337 29.900 29.700 -0.228 0.000 0.763 239 E HN 0.435 nan 8.360 nan 0.000 0.478 240 Q N -0.173 119.821 119.800 0.323 0.000 2.291 240 Q HA 0.093 4.435 4.340 0.003 0.000 0.211 240 Q C 1.418 177.388 176.000 -0.050 0.000 0.925 240 Q CA 0.354 56.233 55.803 0.127 0.000 0.949 240 Q CB 0.584 29.380 28.738 0.098 0.000 1.015 240 Q HN 0.292 nan 8.270 nan 0.000 0.477 241 A N 1.745 124.559 122.820 -0.011 0.000 1.917 241 A HA -0.144 4.178 4.320 0.003 0.000 0.219 241 A C -0.482 177.034 177.584 -0.113 0.000 1.182 241 A CA 1.134 53.132 52.037 -0.065 0.000 0.633 241 A CB -1.184 17.803 19.000 -0.021 0.000 0.819 241 A HN 0.282 nan 8.150 nan 0.000 0.448 242 P HA -0.099 nan 4.420 nan 0.000 0.217 242 P C 1.732 178.951 177.300 -0.136 0.000 1.150 242 P CA 1.835 64.884 63.100 -0.085 0.000 0.832 242 P CB -0.073 31.588 31.700 -0.065 0.000 0.787 243 A N 0.129 122.807 122.820 -0.236 0.000 1.855 243 A HA -0.188 4.134 4.320 0.003 0.000 0.215 243 A C 2.233 179.322 177.584 -0.825 0.000 1.191 243 A CA 1.412 53.201 52.037 -0.414 0.000 0.613 243 A CB -1.056 17.680 19.000 -0.440 0.000 0.829 243 A HN 0.052 nan 8.150 nan 0.000 0.442 244 R N -0.473 119.480 120.500 -0.911 0.000 2.081 244 R HA -0.049 4.293 4.340 0.003 0.000 0.235 244 R C 2.066 178.200 176.300 -0.277 0.000 1.131 244 R CA 1.375 56.963 56.100 -0.853 0.000 0.960 244 R CB -0.640 29.363 30.300 -0.495 0.000 0.856 244 R HN 0.477 nan 8.270 nan 0.000 0.436 245 L N -0.297 120.830 121.223 -0.160 0.000 2.043 245 L HA -0.252 4.090 4.340 0.003 0.000 0.212 245 L C 2.638 179.525 176.870 0.029 0.000 1.075 245 L CA 1.719 56.546 54.840 -0.022 0.000 0.752 245 L CB -0.525 41.533 42.059 -0.002 0.000 0.891 245 L HN 0.299 nan 8.230 nan 0.000 0.432 246 H N -1.264 117.755 119.070 -0.084 0.000 2.423 246 H HA -0.208 4.349 4.556 0.003 0.000 0.297 246 H C 1.850 177.261 175.328 0.138 0.000 1.075 246 H CA 1.553 57.605 56.048 0.006 0.000 1.342 246 H CB -0.027 29.723 29.762 -0.019 0.000 1.395 246 H HN 0.234 nan 8.280 nan 0.000 0.530 247 W N 0.316 121.523 121.300 -0.156 0.000 2.355 247 W HA -0.135 4.527 4.660 0.003 0.000 0.309 247 W C 2.313 178.728 176.519 -0.173 0.000 1.206 247 W CA 0.869 58.087 57.345 -0.212 0.000 1.284 247 W CB -1.392 27.990 29.460 -0.130 0.000 1.145 247 W HN 0.337 nan 8.180 nan 0.000 0.502 248 L N 1.312 122.618 121.223 0.138 0.000 2.083 248 L HA -0.078 4.264 4.340 0.003 0.000 0.209 248 L C 2.350 179.263 176.870 0.072 0.000 1.083 248 L CA 2.559 57.459 54.840 0.099 0.000 0.752 248 L CB -1.354 40.776 42.059 0.118 0.000 0.899 248 L HN -0.080 nan 8.230 nan 0.000 0.433 249 A N -0.902 121.940 122.820 0.038 0.000 1.883 249 A HA -0.265 4.057 4.320 0.003 0.000 0.217 249 A C 2.374 179.956 177.584 -0.003 0.000 1.186 249 A CA 2.651 54.708 52.037 0.032 0.000 0.624 249 A CB -1.461 17.565 19.000 0.042 0.000 0.822 249 A HN 0.637 nan 8.150 nan 0.000 0.444 250 T N -2.089 112.411 114.554 -0.089 0.000 2.995 250 T HA 0.032 4.384 4.350 0.003 0.000 0.269 250 T C 1.780 176.468 174.700 -0.020 0.000 1.091 250 T CA 1.260 63.317 62.100 -0.072 0.000 1.128 250 T CB -0.421 68.362 68.868 -0.141 0.000 0.891 250 T HN 0.286 nan 8.240 nan 0.000 0.492 251 L N -0.046 121.174 121.223 -0.006 0.000 2.044 251 L HA 0.129 4.471 4.340 0.003 0.000 0.205 251 L C 2.754 179.648 176.870 0.040 0.000 1.075 251 L CA 1.005 55.849 54.840 0.007 0.000 0.747 251 L CB -0.458 41.603 42.059 0.004 0.000 0.903 251 L HN 0.243 nan 8.230 nan 0.000 0.435 252 L N -0.854 120.411 121.223 0.071 0.000 2.079 252 L HA -0.273 4.069 4.340 0.003 0.000 0.210 252 L C 2.606 179.520 176.870 0.073 0.000 1.081 252 L CA 1.469 56.367 54.840 0.096 0.000 0.752 252 L CB -0.328 41.799 42.059 0.113 0.000 0.896 252 L HN 0.361 nan 8.230 nan 0.000 0.433 253 M N -0.674 118.959 119.600 0.054 0.000 2.319 253 M HA -0.173 4.309 4.480 0.003 0.000 0.265 253 M C 1.444 177.774 176.300 0.050 0.000 1.068 253 M CA 1.568 56.900 55.300 0.053 0.000 1.118 253 M CB -0.025 32.600 32.600 0.042 0.000 1.395 253 M HN 0.107 nan 8.290 nan 0.000 0.435 254 D N 0.615 121.035 120.400 0.033 0.000 2.149 254 D HA -0.009 4.632 4.640 0.003 0.000 0.201 254 D C 2.010 178.322 176.300 0.019 0.000 0.972 254 D CA 1.448 55.462 54.000 0.023 0.000 0.835 254 D CB -0.114 40.691 40.800 0.007 0.000 0.966 254 D HN 0.504 nan 8.370 nan 0.000 0.476 255 A N 0.626 123.457 122.820 0.020 0.000 1.902 255 A HA -0.102 4.220 4.320 0.003 0.000 0.217 255 A C 2.305 179.895 177.584 0.011 0.000 1.181 255 A CA 0.764 52.794 52.037 -0.011 0.000 0.623 255 A CB -0.749 18.262 19.000 0.019 0.000 0.818 255 A HN 0.227 nan 8.150 nan 0.000 0.443 256 L N -1.008 120.272 121.223 0.095 0.000 2.201 256 L HA -0.160 4.182 4.340 0.003 0.000 0.212 256 L C 2.485 179.487 176.870 0.221 0.000 1.105 256 L CA 1.302 56.250 54.840 0.180 0.000 0.775 256 L CB -0.234 41.921 42.059 0.161 0.000 0.913 256 L HN 0.416 nan 8.230 nan 0.000 0.440 257 K N -0.659 119.819 120.400 0.131 0.000 2.116 257 K HA -0.069 4.253 4.320 0.003 0.000 0.203 257 K C 2.155 178.826 176.600 0.117 0.000 1.052 257 K CA 0.618 56.985 56.287 0.132 0.000 0.952 257 K CB 0.054 32.594 32.500 0.068 0.000 0.729 257 K HN 0.220 nan 8.250 nan 0.000 0.446 258 R N 0.098 120.619 120.500 0.035 0.000 2.115 258 R HA -0.082 4.259 4.340 0.003 0.000 0.230 258 R C 1.862 178.145 176.300 -0.027 0.000 1.111 258 R CA 0.906 56.995 56.100 -0.018 0.000 0.976 258 R CB -0.203 30.049 30.300 -0.079 0.000 0.870 258 R HN 0.289 nan 8.270 nan 0.000 0.445 259 H N -0.728 118.338 119.070 -0.007 0.000 2.543 259 H HA -0.063 4.494 4.556 0.003 0.000 0.286 259 H C 1.049 176.231 175.328 -0.243 0.000 1.037 259 H CA 1.053 57.027 56.048 -0.123 0.000 1.250 259 H CB 0.206 29.865 29.762 -0.172 0.000 1.373 259 H HN 0.325 nan 8.280 nan 0.000 0.580 260 H N -1.883 117.252 119.070 0.110 0.000 2.893 260 H HA 0.169 4.727 4.556 0.003 0.000 0.270 260 H C 1.275 176.626 175.328 0.038 0.000 1.095 260 H CA 0.619 56.705 56.048 0.063 0.000 1.186 260 H CB 1.173 30.965 29.762 0.049 0.000 1.562 260 H HN 0.416 nan 8.280 nan 0.000 0.536 261 G N 1.681 110.552 108.800 0.118 0.000 2.160 261 G HA2 -0.275 3.686 3.960 0.003 0.000 0.251 261 G HA3 -0.275 3.686 3.960 0.003 0.000 0.251 261 G C 0.537 175.474 174.900 0.061 0.000 1.008 261 G CA 0.325 45.465 45.100 0.067 0.000 0.724 261 G HN 0.632 nan 8.290 nan 0.000 0.514 262 A N -0.377 122.488 122.820 0.074 0.000 2.511 262 A HA 0.759 5.081 4.320 0.003 0.000 0.242 262 A C 1.710 179.313 177.584 0.032 0.000 1.069 262 A CA 1.007 53.074 52.037 0.050 0.000 0.763 262 A CB 0.355 19.385 19.000 0.051 0.000 1.001 262 A HN 1.808 nan 8.150 nan 0.000 0.498 263 A N 1.658 124.493 122.820 0.025 0.000 1.832 263 A HA -0.045 4.277 4.320 0.003 0.000 0.214 263 A C 1.457 179.052 177.584 0.018 0.000 1.200 263 A CA 1.582 53.630 52.037 0.019 0.000 0.610 263 A CB -0.744 18.266 19.000 0.016 0.000 0.842 263 A HN 0.971 nan 8.150 nan 0.000 0.444 264 Q N 0.556 120.367 119.800 0.018 0.000 2.297 264 Q HA 0.418 4.760 4.340 0.003 0.000 0.267 264 Q C -0.262 175.751 176.000 0.021 0.000 1.006 264 Q CA -0.281 55.534 55.803 0.019 0.000 0.896 264 Q CB 0.778 29.528 28.738 0.020 0.000 1.186 264 Q HN 0.545 nan 8.270 nan 0.000 0.392 265 V N 1.279 121.205 119.914 0.019 0.000 3.096 265 V HA 0.436 4.558 4.120 0.003 0.000 0.319 265 V C 0.526 176.633 176.094 0.021 0.000 1.082 265 V CA -0.267 62.044 62.300 0.018 0.000 1.022 265 V CB 1.386 33.216 31.823 0.012 0.000 1.103 265 V HN 0.919 nan 8.190 nan 0.000 0.455 266 T N 1.117 115.682 114.554 0.019 0.000 2.866 266 T HA 0.068 4.420 4.350 0.003 0.000 0.250 266 T C 0.863 175.573 174.700 0.016 0.000 1.033 266 T CA 1.450 63.564 62.100 0.024 0.000 1.145 266 T CB -0.383 68.499 68.868 0.024 0.000 0.866 266 T HN 0.837 nan 8.240 nan 0.000 0.434 267 N N 2.021 120.718 118.700 -0.006 0.000 3.254 267 N HA 0.180 4.922 4.740 0.003 0.000 0.308 267 N C 0.904 176.413 175.510 -0.002 0.000 1.281 267 N CA -0.101 52.936 53.050 -0.022 0.000 1.212 267 N CB 0.184 38.633 38.487 -0.064 0.000 1.478 267 N HN 0.042 nan 8.380 nan 0.000 0.548 268 V N 0.463 120.391 119.914 0.023 0.000 2.546 268 V HA -0.276 3.846 4.120 0.003 0.000 0.254 268 V C 1.982 178.096 176.094 0.032 0.000 1.076 268 V CA 2.020 64.338 62.300 0.029 0.000 1.087 268 V CB -0.379 31.468 31.823 0.040 0.000 0.674 268 V HN 0.700 nan 8.190 nan 0.000 0.470 269 D N 0.572 121.001 120.400 0.047 0.000 2.349 269 D HA -0.042 4.600 4.640 0.003 0.000 0.215 269 D C 0.891 177.203 176.300 0.021 0.000 1.016 269 D CA 0.989 55.025 54.000 0.061 0.000 0.870 269 D CB 0.279 41.166 40.800 0.144 0.000 0.917 269 D HN 0.508 nan 8.370 nan 0.000 0.524 270 V N -1.825 118.081 119.914 -0.012 0.000 2.666 270 V HA 0.322 4.444 4.120 0.003 0.000 0.306 270 V C -2.210 173.867 176.094 -0.029 0.000 1.156 270 V CA -1.222 61.057 62.300 -0.035 0.000 1.274 270 V CB 0.764 32.539 31.823 -0.079 0.000 1.536 270 V HN -0.160 nan 8.190 nan 0.000 0.640 271 P HA 0.076 nan 4.420 nan 0.000 0.233 271 P C 1.693 178.983 177.300 -0.017 0.000 1.167 271 P CA 1.442 64.534 63.100 -0.013 0.000 0.770 271 P CB 0.232 31.929 31.700 -0.006 0.000 0.837 272 G N 0.388 109.177 108.800 -0.018 0.000 2.394 272 G HA2 -0.184 3.778 3.960 0.003 0.000 0.215 272 G HA3 -0.184 3.778 3.960 0.003 0.000 0.215 272 G C 1.331 176.216 174.900 -0.025 0.000 1.165 272 G CA 0.286 45.375 45.100 -0.018 0.000 0.784 272 G HN 0.222 nan 8.290 nan 0.000 0.535 273 L N 0.934 122.135 121.223 -0.037 0.000 2.056 273 L HA 0.084 4.425 4.340 0.003 0.000 0.207 273 L C 2.895 179.747 176.870 -0.031 0.000 1.078 273 L CA 1.199 56.012 54.840 -0.045 0.000 0.749 273 L CB -0.522 41.498 42.059 -0.065 0.000 0.901 273 L HN 0.075 nan 8.230 nan 0.000 0.433 274 V N 0.165 120.062 119.914 -0.028 0.000 2.287 274 V HA -0.324 3.798 4.120 0.003 0.000 0.248 274 V C 2.815 178.895 176.094 -0.023 0.000 1.053 274 V CA 1.744 64.031 62.300 -0.021 0.000 1.027 274 V CB -1.413 30.397 31.823 -0.022 0.000 0.646 274 V HN 0.595 nan 8.190 nan 0.000 0.447 275 A N -0.700 122.106 122.820 -0.023 0.000 1.908 275 A HA -0.298 4.024 4.320 0.003 0.000 0.218 275 A C 2.212 179.801 177.584 0.007 0.000 1.181 275 A CA 2.146 54.169 52.037 -0.023 0.000 0.627 275 A CB -0.582 18.409 19.000 -0.015 0.000 0.818 275 A HN 0.607 nan 8.150 nan 0.000 0.445 276 E N -0.697 119.516 120.200 0.023 0.000 2.268 276 E HA -0.072 4.280 4.350 0.003 0.000 0.195 276 E C 1.814 178.480 176.600 0.109 0.000 0.995 276 E CA 0.470 56.915 56.400 0.075 0.000 0.836 276 E CB -0.159 29.544 29.700 0.005 0.000 0.763 276 E HN 0.661 nan 8.360 nan 0.000 0.491 277 L N -0.183 121.075 121.223 0.059 0.000 2.044 277 L HA -0.104 4.238 4.340 0.003 0.000 0.205 277 L C 2.477 179.402 176.870 0.092 0.000 1.075 277 L CA 0.988 55.886 54.840 0.097 0.000 0.747 277 L CB -0.316 41.791 42.059 0.082 0.000 0.903 277 L HN 0.143 nan 8.230 nan 0.000 0.435 278 A N -0.119 122.691 122.820 -0.017 0.000 1.978 278 A HA -0.265 4.057 4.320 0.003 0.000 0.220 278 A C 2.009 179.566 177.584 -0.045 0.000 1.170 278 A CA 2.359 54.278 52.037 -0.197 0.000 0.636 278 A CB -0.659 18.123 19.000 -0.363 0.000 0.810 278 A HN 0.475 nan 8.150 nan 0.000 0.448 279 N N -1.604 117.123 118.700 0.045 0.000 2.305 279 N HA -0.039 4.702 4.740 0.003 0.000 0.179 279 N C 1.173 176.663 175.510 -0.033 0.000 1.019 279 N CA 1.102 54.164 53.050 0.020 0.000 0.869 279 N CB -0.142 38.373 38.487 0.046 0.000 1.000 279 N HN 0.594 nan 8.380 nan 0.000 0.431 280 H N -1.486 117.621 119.070 0.062 0.000 2.551 280 H HA 0.410 4.968 4.556 0.003 0.000 0.271 280 H C -0.839 174.548 175.328 0.097 0.000 0.984 280 H CA 0.089 56.179 56.048 0.071 0.000 1.164 280 H CB 0.407 30.206 29.762 0.061 0.000 1.437 280 H HN 0.043 nan 8.280 nan 0.000 0.550 281 L N 0.290 121.637 121.223 0.208 0.000 2.408 281 L HA 0.338 4.680 4.340 0.003 0.000 0.268 281 L C -0.078 176.880 176.870 0.146 0.000 0.986 281 L CA -0.748 54.192 54.840 0.166 0.000 0.820 281 L CB 2.148 44.316 42.059 0.183 0.000 1.303 281 L HN -0.026 nan 8.230 nan 0.000 0.411 282 S N 1.619 117.349 115.700 0.050 0.000 2.579 282 S HA 0.236 4.708 4.470 0.003 0.000 0.275 282 S C -1.932 172.639 174.600 -0.047 0.000 1.345 282 S CA -0.942 57.233 58.200 -0.041 0.000 1.031 282 S CB 0.394 63.554 63.200 -0.066 0.000 0.892 282 S HN 0.462 nan 8.310 nan 0.000 0.529 283 P HA -0.265 nan 4.420 nan 0.000 0.217 283 P C 2.034 179.298 177.300 -0.060 0.000 1.162 283 P CA 2.169 65.195 63.100 -0.124 0.000 0.901 283 P CB -0.305 31.240 31.700 -0.258 0.000 0.793 284 S N -0.684 114.963 115.700 -0.089 0.000 2.387 284 S HA -0.234 4.238 4.470 0.003 0.000 0.230 284 S C 1.931 176.470 174.600 -0.102 0.000 1.035 284 S CA 1.375 59.521 58.200 -0.090 0.000 1.014 284 S CB -0.882 62.261 63.200 -0.095 0.000 0.836 284 S HN 0.154 nan 8.310 nan 0.000 0.466 285 R N 0.183 120.635 120.500 -0.080 0.000 2.189 285 R HA 0.365 4.707 4.340 0.003 0.000 0.203 285 R C 2.405 178.671 176.300 -0.058 0.000 1.012 285 R CA 0.552 56.594 56.100 -0.095 0.000 1.015 285 R CB -0.421 29.838 30.300 -0.069 0.000 0.938 285 R HN 0.380 nan 8.270 nan 0.000 0.472 286 L N 1.103 122.330 121.223 0.006 0.000 2.042 286 L HA -0.248 4.094 4.340 0.003 0.000 0.210 286 L C 2.817 179.698 176.870 0.018 0.000 1.076 286 L CA 1.647 56.518 54.840 0.052 0.000 0.749 286 L CB -0.359 41.770 42.059 0.116 0.000 0.893 286 L HN 0.255 nan 8.230 nan 0.000 0.432 287 Q N -0.280 119.517 119.800 -0.006 0.000 2.046 287 Q HA -0.203 4.139 4.340 0.003 0.000 0.200 287 Q C 2.280 178.240 176.000 -0.066 0.000 0.975 287 Q CA 1.661 57.453 55.803 -0.019 0.000 0.836 287 Q CB -0.109 28.614 28.738 -0.025 0.000 0.896 287 Q HN 0.469 nan 8.270 nan 0.000 0.428 288 A N 1.093 123.830 122.820 -0.138 0.000 1.892 288 A HA -0.217 4.104 4.320 0.003 0.000 0.218 288 A C 2.046 179.534 177.584 -0.159 0.000 1.188 288 A CA 1.746 53.640 52.037 -0.238 0.000 0.631 288 A CB -0.899 17.825 19.000 -0.459 0.000 0.822 288 A HN 0.541 nan 8.150 nan 0.000 0.447 289 I N -0.927 119.584 120.570 -0.099 0.000 2.286 289 I HA -0.218 3.954 4.170 0.003 0.000 0.248 289 I C 2.440 178.579 176.117 0.038 0.000 1.115 289 I CA 1.135 62.432 61.300 -0.004 0.000 1.392 289 I CB -0.380 37.582 38.000 -0.064 0.000 1.065 289 I HN 0.395 nan 8.210 nan 0.000 0.418 290 L N 1.506 122.747 121.223 0.030 0.000 1.989 290 L HA -0.124 4.218 4.340 0.003 0.000 0.211 290 L C 2.398 179.296 176.870 0.048 0.000 1.071 290 L CA 2.360 57.230 54.840 0.050 0.000 0.749 290 L CB -1.438 40.646 42.059 0.042 0.000 0.890 290 L HN 0.213 nan 8.230 nan 0.000 0.431 291 G N -0.906 107.903 108.800 0.014 0.000 2.631 291 G HA2 -0.395 3.567 3.960 0.003 0.000 0.219 291 G HA3 -0.395 3.567 3.960 0.003 0.000 0.219 291 G C 1.394 176.336 174.900 0.070 0.000 1.214 291 G CA 1.109 46.215 45.100 0.011 0.000 0.785 291 G HN 0.457 nan 8.290 nan 0.000 0.596 292 D N -0.379 120.078 120.400 0.093 0.000 2.117 292 D HA -0.057 4.584 4.640 0.003 0.000 0.197 292 D C 2.774 179.165 176.300 0.152 0.000 0.987 292 D CA 0.574 54.673 54.000 0.165 0.000 0.829 292 D CB -0.383 40.546 40.800 0.215 0.000 0.961 292 D HN 0.152 nan 8.370 nan 0.000 0.460 293 V N 0.216 120.203 119.914 0.122 0.000 2.295 293 V HA -0.290 3.832 4.120 0.003 0.000 0.246 293 V C 2.631 178.784 176.094 0.099 0.000 1.049 293 V CA 1.379 63.745 62.300 0.109 0.000 1.024 293 V CB -0.310 31.581 31.823 0.114 0.000 0.648 293 V HN 0.327 nan 8.190 nan 0.000 0.447 294 C N -0.961 118.404 119.300 0.108 0.000 2.432 294 C HA -0.210 4.251 4.460 0.003 0.000 0.277 294 C C 2.652 177.715 174.990 0.121 0.000 1.249 294 C CA 1.325 60.408 59.018 0.108 0.000 1.725 294 C CB -1.494 26.309 27.740 0.106 0.000 2.028 294 C HN 0.692 nan 8.230 nan 0.000 0.477 295 H N 0.365 119.457 119.070 0.037 0.000 2.387 295 H HA -0.142 4.416 4.556 0.003 0.000 0.299 295 H C 1.977 177.324 175.328 0.033 0.000 1.099 295 H CA 1.615 57.682 56.048 0.031 0.000 1.315 295 H CB 0.051 29.831 29.762 0.030 0.000 1.380 295 H HN 0.267 nan 8.280 nan 0.000 0.513 296 I N 1.162 121.693 120.570 -0.065 0.000 2.202 296 I HA -0.210 3.962 4.170 0.003 0.000 0.242 296 I C 2.816 178.888 176.117 -0.074 0.000 1.091 296 I CA 0.978 62.213 61.300 -0.108 0.000 1.368 296 I CB -1.275 36.715 38.000 -0.016 0.000 1.058 296 I HN 0.276 nan 8.210 nan 0.000 0.410 297 R N 0.802 121.292 120.500 -0.018 0.000 2.113 297 R HA -0.288 4.054 4.340 0.003 0.000 0.244 297 R C 2.227 178.508 176.300 -0.031 0.000 1.142 297 R CA 2.283 58.376 56.100 -0.012 0.000 0.953 297 R CB -0.202 30.111 30.300 0.022 0.000 0.860 297 R HN 0.271 nan 8.270 nan 0.000 0.438 298 E N 0.738 120.918 120.200 -0.032 0.000 2.021 298 E HA -0.253 4.099 4.350 0.003 0.000 0.200 298 E C 1.990 178.553 176.600 -0.061 0.000 1.015 298 E CA 2.280 58.660 56.400 -0.032 0.000 0.824 298 E CB -0.350 29.347 29.700 -0.005 0.000 0.762 298 E HN 0.479 nan 8.360 nan 0.000 0.454 299 Q N -0.140 119.587 119.800 -0.121 0.000 2.118 299 Q HA -0.209 4.133 4.340 0.003 0.000 0.211 299 Q C 2.419 178.378 176.000 -0.069 0.000 0.998 299 Q CA 1.773 57.508 55.803 -0.113 0.000 0.872 299 Q CB -0.410 28.219 28.738 -0.181 0.000 0.925 299 Q HN 0.371 nan 8.270 nan 0.000 0.414 300 L N -0.296 120.889 121.223 -0.063 0.000 2.261 300 L HA -0.163 4.179 4.340 0.003 0.000 0.216 300 L C 2.119 178.968 176.870 -0.035 0.000 1.114 300 L CA 0.945 55.760 54.840 -0.043 0.000 0.777 300 L CB -0.141 41.896 42.059 -0.037 0.000 0.910 300 L HN 0.423 nan 8.230 nan 0.000 0.440 301 M N -2.212 117.367 119.600 -0.034 0.000 2.514 301 M HA 0.005 4.487 4.480 0.003 0.000 0.258 301 M C 1.735 178.022 176.300 -0.022 0.000 1.159 301 M CA 0.635 55.919 55.300 -0.027 0.000 1.116 301 M CB 0.460 33.045 32.600 -0.025 0.000 1.333 301 M HN 0.210 nan 8.290 nan 0.000 0.487 302 S N -1.122 114.564 115.700 -0.024 0.000 2.603 302 S HA 0.264 4.735 4.470 0.003 0.000 0.232 302 S C 0.172 174.762 174.600 -0.016 0.000 1.016 302 S CA -0.505 57.685 58.200 -0.017 0.000 0.976 302 S CB 0.257 63.449 63.200 -0.013 0.000 0.921 302 S HN 0.074 nan 8.310 nan 0.000 0.516 303 V N 3.858 123.760 119.914 -0.021 0.000 2.350 303 V HA 0.435 4.557 4.120 0.003 0.000 0.285 303 V C 0.254 176.338 176.094 -0.016 0.000 1.014 303 V CA -0.574 61.716 62.300 -0.018 0.000 0.831 303 V CB 0.984 32.793 31.823 -0.023 0.000 1.000 303 V HN 0.587 nan 8.190 nan 0.000 0.433 304 T N 1.320 115.867 114.554 -0.012 0.000 2.784 304 T HA 0.444 4.796 4.350 0.003 0.000 0.291 304 T C 1.269 175.962 174.700 -0.012 0.000 0.942 304 T CA 0.524 62.617 62.100 -0.012 0.000 1.161 304 T CB 0.745 69.607 68.868 -0.010 0.000 0.885 304 T HN 1.718 nan 8.240 nan 0.000 0.534 305 G N 2.955 111.747 108.800 -0.014 0.000 2.179 305 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 305 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 305 G C 0.098 174.990 174.900 -0.014 0.000 0.977 305 G CA -0.014 45.078 45.100 -0.013 0.000 0.641 305 G HN 1.018 nan 8.290 nan 0.000 0.533 306 I N 0.781 121.342 120.570 -0.016 0.000 2.754 306 I HA 0.234 4.406 4.170 0.003 0.000 0.285 306 I C 0.457 176.565 176.117 -0.015 0.000 1.166 306 I CA -0.596 60.694 61.300 -0.016 0.000 1.417 306 I CB 0.484 38.472 38.000 -0.020 0.000 1.382 306 I HN 0.152 nan 8.210 nan 0.000 0.588 307 N N 6.868 125.562 118.700 -0.011 0.000 2.402 307 N HA 0.062 4.804 4.740 0.003 0.000 0.252 307 N C 0.826 176.332 175.510 -0.007 0.000 1.118 307 N CA 0.202 53.247 53.050 -0.009 0.000 0.945 307 N CB 0.609 39.093 38.487 -0.004 0.000 1.147 307 N HN 0.662 nan 8.380 nan 0.000 0.495 308 R N 3.223 123.717 120.500 -0.011 0.000 2.103 308 R HA -0.196 4.146 4.340 0.003 0.000 0.234 308 R C 1.397 177.700 176.300 0.004 0.000 1.132 308 R CA 1.815 57.910 56.100 -0.008 0.000 0.925 308 R CB -0.204 30.087 30.300 -0.014 0.000 0.842 308 R HN 0.748 nan 8.270 nan 0.000 0.430 309 E N 0.092 120.295 120.200 0.006 0.000 2.065 309 E HA -0.269 4.082 4.350 0.003 0.000 0.201 309 E C 2.069 178.688 176.600 0.031 0.000 1.016 309 E CA 1.853 58.264 56.400 0.020 0.000 0.818 309 E CB -0.190 29.521 29.700 0.018 0.000 0.749 309 E HN 0.281 nan 8.360 nan 0.000 0.453 310 L N 0.542 121.779 121.223 0.022 0.000 2.012 310 L HA -0.187 4.155 4.340 0.003 0.000 0.210 310 L C 2.291 179.176 176.870 0.025 0.000 1.073 310 L CA 1.469 56.324 54.840 0.025 0.000 0.748 310 L CB -0.529 41.538 42.059 0.013 0.000 0.891 310 L HN 0.175 nan 8.230 nan 0.000 0.431 311 L N -0.696 120.536 121.223 0.015 0.000 2.027 311 L HA -0.170 4.171 4.340 0.003 0.000 0.206 311 L C 2.367 179.252 176.870 0.026 0.000 1.074 311 L CA 1.870 56.717 54.840 0.011 0.000 0.745 311 L CB -0.539 41.517 42.059 -0.006 0.000 0.898 311 L HN 0.235 nan 8.230 nan 0.000 0.433 312 I N -1.550 119.039 120.570 0.031 0.000 2.226 312 I HA -0.311 3.861 4.170 0.003 0.000 0.245 312 I C 2.291 178.455 176.117 0.078 0.000 1.100 312 I CA 1.395 62.724 61.300 0.048 0.000 1.374 312 I CB -0.548 37.475 38.000 0.038 0.000 1.057 312 I HN 0.246 nan 8.210 nan 0.000 0.413 313 T N -0.099 114.509 114.554 0.091 0.000 2.652 313 T HA -0.272 4.080 4.350 0.003 0.000 0.267 313 T C 1.621 176.390 174.700 0.114 0.000 1.039 313 T CA 2.113 64.305 62.100 0.153 0.000 1.153 313 T CB -0.389 68.579 68.868 0.167 0.000 0.863 313 T HN 0.429 nan 8.240 nan 0.000 0.428 314 D N 0.699 121.134 120.400 0.057 0.000 2.123 314 D HA -0.108 4.534 4.640 0.003 0.000 0.196 314 D C 2.029 178.337 176.300 0.014 0.000 0.992 314 D CA 0.775 54.788 54.000 0.020 0.000 0.833 314 D CB -0.418 40.387 40.800 0.008 0.000 0.954 314 D HN 0.259 nan 8.370 nan 0.000 0.455 315 L N -0.045 121.199 121.223 0.036 0.000 2.079 315 L HA -0.072 4.270 4.340 0.003 0.000 0.210 315 L C 2.114 179.007 176.870 0.038 0.000 1.081 315 L CA 1.512 56.373 54.840 0.035 0.000 0.752 315 L CB -0.379 41.717 42.059 0.061 0.000 0.896 315 L HN 0.196 nan 8.230 nan 0.000 0.433 316 L N -1.488 119.796 121.223 0.102 0.000 2.095 316 L HA -0.153 4.189 4.340 0.003 0.000 0.204 316 L C 2.497 179.437 176.870 0.117 0.000 1.080 316 L CA 0.861 55.802 54.840 0.168 0.000 0.759 316 L CB -0.506 41.712 42.059 0.265 0.000 0.914 316 L HN 0.291 nan 8.230 nan 0.000 0.439 317 L N -0.151 121.118 121.223 0.076 0.000 2.131 317 L HA -0.208 4.134 4.340 0.003 0.000 0.210 317 L C 2.789 179.610 176.870 -0.082 0.000 1.092 317 L CA 1.271 56.107 54.840 -0.007 0.000 0.759 317 L CB -0.464 41.559 42.059 -0.059 0.000 0.903 317 L HN 0.327 nan 8.230 nan 0.000 0.435 318 R N 0.541 120.959 120.500 -0.136 0.000 2.119 318 R HA -0.077 4.265 4.340 0.003 0.000 0.222 318 R C 2.239 178.215 176.300 -0.541 0.000 1.088 318 R CA 0.799 56.723 56.100 -0.293 0.000 0.984 318 R CB -0.045 30.088 30.300 -0.278 0.000 0.884 318 R HN 0.248 nan 8.270 nan 0.000 0.447 319 I N 1.192 121.531 120.570 -0.384 0.000 2.179 319 I HA -0.252 3.920 4.170 0.003 0.000 0.242 319 I C 2.012 177.925 176.117 -0.339 0.000 1.088 319 I CA 1.544 62.606 61.300 -0.397 0.000 1.357 319 I CB -0.201 37.579 38.000 -0.368 0.000 1.051 319 I HN 0.295 nan 8.210 nan 0.000 0.409 320 E N -0.395 119.679 120.200 -0.210 0.000 2.130 320 E HA -0.313 4.039 4.350 0.003 0.000 0.196 320 E C 2.061 178.640 176.600 -0.035 0.000 0.998 320 E CA 1.314 57.661 56.400 -0.088 0.000 0.806 320 E CB -0.255 29.465 29.700 0.032 0.000 0.738 320 E HN 0.592 nan 8.360 nan 0.000 0.459 321 H N -0.581 118.375 119.070 -0.190 0.000 2.299 321 H HA -0.146 4.412 4.556 0.003 0.000 0.302 321 H C 1.799 177.097 175.328 -0.049 0.000 1.078 321 H CA 1.378 57.343 56.048 -0.138 0.000 1.323 321 H CB 0.064 29.714 29.762 -0.188 0.000 1.381 321 H HN 0.187 nan 8.280 nan 0.000 0.498 322 Y N 1.104 121.334 120.300 -0.116 0.000 2.219 322 Y HA -0.257 4.295 4.550 0.003 0.000 0.283 322 Y C 2.859 178.653 175.900 -0.177 0.000 1.191 322 Y CA 0.736 58.732 58.100 -0.173 0.000 1.199 322 Y CB -0.865 37.505 38.460 -0.151 0.000 0.972 322 Y HN 0.255 nan 8.280 nan 0.000 0.527 323 L N -0.504 120.715 121.223 -0.006 0.000 2.131 323 L HA -0.180 4.162 4.340 0.003 0.000 0.210 323 L C 1.170 178.022 176.870 -0.029 0.000 1.092 323 L CA 0.784 55.607 54.840 -0.029 0.000 0.759 323 L CB -0.609 41.428 42.059 -0.035 0.000 0.903 323 L HN 0.223 nan 8.230 nan 0.000 0.435 324 Q N 0.751 120.513 119.800 -0.063 0.000 2.428 324 Q HA 0.088 4.430 4.340 0.003 0.000 0.276 324 Q C -2.009 173.947 176.000 -0.074 0.000 1.059 324 Q CA -1.178 54.581 55.803 -0.073 0.000 0.923 324 Q CB -0.134 28.524 28.738 -0.134 0.000 1.283 324 Q HN 0.078 nan 8.270 nan 0.000 0.447 325 P HA 0.178 nan 4.420 nan 0.000 0.279 325 P C 0.452 177.719 177.300 -0.056 0.000 1.239 325 P CA 0.262 63.335 63.100 -0.045 0.000 0.789 325 P CB 0.776 32.459 31.700 -0.029 0.000 0.933 326 G N 0.972 109.740 108.800 -0.055 0.000 2.205 326 G HA2 -0.236 3.726 3.960 0.003 0.000 0.261 326 G HA3 -0.236 3.726 3.960 0.003 0.000 0.261 326 G C 0.199 175.065 174.900 -0.056 0.000 0.980 326 G CA 0.020 45.091 45.100 -0.048 0.000 0.632 326 G HN 0.547 nan 8.290 nan 0.000 0.533 327 V N 0.763 120.621 119.914 -0.094 0.000 2.999 327 V HA 0.316 4.437 4.120 0.003 0.000 0.307 327 V C 1.333 177.402 176.094 -0.042 0.000 1.084 327 V CA -0.065 62.172 62.300 -0.106 0.000 1.155 327 V CB 1.715 33.385 31.823 -0.255 0.000 0.975 327 V HN 0.248 nan 8.190 nan 0.000 0.490 328 V N 6.166 126.083 119.914 0.004 0.000 2.432 328 V HA 0.257 4.378 4.120 0.003 0.000 0.271 328 V C 0.168 176.266 176.094 0.006 0.000 1.046 328 V CA -0.095 62.208 62.300 0.005 0.000 0.945 328 V CB 0.976 32.815 31.823 0.027 0.000 0.992 328 V HN 0.533 nan 8.190 nan 0.000 0.471 329 L N 7.131 128.301 121.223 -0.087 0.000 2.343 329 L HA 0.486 4.827 4.340 0.003 0.000 0.275 329 L C -1.947 174.823 176.870 -0.167 0.000 1.056 329 L CA -1.888 52.815 54.840 -0.229 0.000 0.804 329 L CB 0.902 42.775 42.059 -0.311 0.000 1.203 329 L HN 0.452 nan 8.230 nan 0.000 0.440 330 P HA 0.080 nan 4.420 nan 0.000 0.265 330 P C -1.058 176.126 177.300 -0.192 0.000 1.187 330 P CA -0.037 62.972 63.100 -0.151 0.000 0.766 330 P CB 0.590 32.202 31.700 -0.146 0.000 0.820 331 V N 4.962 124.732 119.914 -0.239 0.000 2.567 331 V HA 0.257 4.379 4.120 0.003 0.000 0.298 331 V C -2.127 173.733 176.094 -0.389 0.000 1.047 331 V CA -1.564 60.596 62.300 -0.234 0.000 0.880 331 V CB 1.640 33.381 31.823 -0.137 0.000 1.009 331 V HN 0.542 nan 8.190 nan 0.000 0.429 332 P HA 0.122 nan 4.420 nan 0.000 0.269 332 P C -0.841 176.305 177.300 -0.257 0.000 1.205 332 P CA 0.184 63.093 63.100 -0.319 0.000 0.780 332 P CB 0.231 31.836 31.700 -0.158 0.000 0.858 333 H N 1.671 120.706 119.070 -0.058 0.000 2.529 333 H HA 0.592 5.150 4.556 0.003 0.000 0.348 333 H C 0.483 175.793 175.328 -0.030 0.000 1.079 333 H CA -0.356 55.667 56.048 -0.043 0.000 1.198 333 H CB 0.716 30.450 29.762 -0.047 0.000 1.521 333 H HN 0.359 nan 8.280 nan 0.000 0.514 334 L N 0.000 121.297 121.223 0.123 0.000 2.949 334 L HA 0.000 4.342 4.340 0.003 0.000 0.249 334 L CA 0.000 54.870 54.840 0.050 0.000 0.813 334 L CB 0.000 42.082 42.059 0.039 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502