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 3khs_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTDYDLAKET AAWLNKQLQI RPVLGIVCGS GLGKIGDSLE TSITVAYSDI DATA SEQUENCE PNFPVXXXXX XXGSLIFGSV NGVSCVCMKG RFHLYEGHTA ARATFPMRVF DATA SEQUENCE KALGVKIVVL TNAAGGLNPS YRPGDFMVVR DHINLPGLAG ANPLTGPNDD DATA SEQUENCE TEGERFPSMT SVYDKTLRKY AISAARELGM SYATHEGVYC CVNGPSFETP DATA SEQUENCE AEcKILRLMG SDAVGMSTAP ETIVAKHGGM RCLAVSLISN VIASNcEXXX DATA SEQUENCE XXXXXXXXXA GEEASARMTA LVKLVIEKIR G 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 T N -0.677 113.912 114.554 0.059 0.000 2.816 2 T HA 0.315 4.665 4.350 -0.000 0.000 0.282 2 T C 0.681 175.446 174.700 0.110 0.000 0.993 2 T CA -0.365 61.779 62.100 0.073 0.000 0.994 2 T CB 0.760 69.682 68.868 0.089 0.000 1.025 2 T HN 0.607 nan 8.240 nan 0.000 0.529 3 D N -0.436 120.036 120.400 0.119 0.000 2.149 3 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 3 D C 1.482 177.942 176.300 0.266 0.000 0.990 3 D CA 1.401 55.516 54.000 0.192 0.000 0.839 3 D CB -0.416 40.490 40.800 0.178 0.000 0.948 3 D HN 0.679 nan 8.370 nan 0.000 0.460 4 Y N 1.630 121.974 120.300 0.072 0.000 2.165 4 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 4 Y C 1.960 177.900 175.900 0.066 0.000 1.155 4 Y CA 1.495 59.624 58.100 0.049 0.000 1.164 4 Y CB -0.215 38.265 38.460 0.033 0.000 0.978 4 Y HN -0.150 nan 8.280 nan 0.000 0.513 5 D N -0.317 120.179 120.400 0.160 0.000 2.097 5 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 5 D C 2.168 178.508 176.300 0.066 0.000 0.989 5 D CA 1.549 55.595 54.000 0.076 0.000 0.827 5 D CB -0.305 40.548 40.800 0.089 0.000 0.966 5 D HN 0.398 nan 8.370 nan 0.000 0.456 6 L N -0.086 121.213 121.223 0.126 0.000 2.141 6 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 6 L C 2.481 179.531 176.870 0.301 0.000 1.094 6 L CA 0.950 55.891 54.840 0.170 0.000 0.763 6 L CB -0.355 41.778 42.059 0.125 0.000 0.908 6 L HN -0.009 nan 8.230 nan 0.000 0.437 7 A N 0.288 123.261 122.820 0.256 0.000 1.898 7 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 7 A C 2.343 179.910 177.584 -0.028 0.000 1.181 7 A CA 1.613 53.649 52.037 -0.002 0.000 0.620 7 A CB -0.312 18.521 19.000 -0.278 0.000 0.819 7 A HN 0.283 nan 8.150 nan 0.000 0.442 8 K N -0.476 119.862 120.400 -0.102 0.000 2.057 8 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 8 K C 2.163 178.777 176.600 0.023 0.000 1.049 8 K CA 1.546 57.776 56.287 -0.095 0.000 0.931 8 K CB -0.132 32.280 32.500 -0.145 0.000 0.714 8 K HN 0.714 nan 8.250 nan 0.000 0.440 9 E N 0.328 120.568 120.200 0.067 0.000 2.031 9 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 9 E C 1.668 178.376 176.600 0.180 0.000 0.994 9 E CA 1.730 58.194 56.400 0.107 0.000 0.800 9 E CB 0.043 29.798 29.700 0.091 0.000 0.752 9 E HN 0.183 nan 8.360 nan 0.000 0.447 10 T N 0.949 115.638 114.554 0.226 0.000 2.699 10 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 10 T C 1.857 176.758 174.700 0.335 0.000 1.036 10 T CA 1.583 63.877 62.100 0.323 0.000 1.147 10 T CB -0.405 68.739 68.868 0.461 0.000 0.862 10 T HN 0.381 nan 8.240 nan 0.000 0.446 11 A N 1.571 124.521 122.820 0.217 0.000 1.858 11 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 11 A C 2.706 180.370 177.584 0.133 0.000 1.190 11 A CA 1.992 54.127 52.037 0.163 0.000 0.617 11 A CB -1.294 17.747 19.000 0.068 0.000 0.827 11 A HN 0.519 nan 8.150 nan 0.000 0.443 12 A N -1.787 121.102 122.820 0.115 0.000 1.948 12 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 12 A C 1.994 179.642 177.584 0.107 0.000 1.177 12 A CA 1.742 53.828 52.037 0.083 0.000 0.636 12 A CB -0.927 18.121 19.000 0.081 0.000 0.815 12 A HN 0.890 nan 8.150 nan 0.000 0.449 13 W N 0.302 121.609 121.300 0.011 0.000 2.388 13 W HA -0.052 4.608 4.660 -0.000 0.000 0.294 13 W C 1.702 178.203 176.519 -0.030 0.000 1.212 13 W CA 1.646 58.991 57.345 0.001 0.000 1.271 13 W CB -0.179 29.299 29.460 0.030 0.000 1.126 13 W HN 0.254 nan 8.180 nan 0.000 0.535 14 L N 0.545 121.808 121.223 0.067 0.000 2.072 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 14 L C 2.385 179.044 176.870 -0.353 0.000 1.079 14 L CA 1.091 55.817 54.840 -0.191 0.000 0.752 14 L CB -1.072 41.031 42.059 0.074 0.000 0.906 14 L HN -0.024 nan 8.230 nan 0.000 0.436 15 N N 0.667 119.252 118.700 -0.191 0.000 2.192 15 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 15 N C 1.670 177.039 175.510 -0.235 0.000 1.013 15 N CA 1.250 54.187 53.050 -0.189 0.000 0.863 15 N CB -0.136 38.297 38.487 -0.091 0.000 0.990 15 N HN 0.403 nan 8.380 nan 0.000 0.430 16 K N 0.801 121.039 120.400 -0.270 0.000 2.160 16 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 16 K C 1.161 177.585 176.600 -0.295 0.000 1.047 16 K CA 1.136 57.263 56.287 -0.268 0.000 0.930 16 K CB -0.086 32.221 32.500 -0.322 0.000 0.720 16 K HN 0.412 nan 8.250 nan 0.000 0.450 17 Q N 0.261 119.827 119.800 -0.390 0.000 2.204 17 Q HA 0.222 4.562 4.340 -0.000 0.000 0.209 17 Q C -0.454 175.346 176.000 -0.335 0.000 0.861 17 Q CA -0.083 55.502 55.803 -0.363 0.000 0.971 17 Q CB 0.388 28.858 28.738 -0.447 0.000 1.095 17 Q HN 0.149 nan 8.270 nan 0.000 0.486 18 L N 0.414 121.456 121.223 -0.302 0.000 2.362 18 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 18 L C 0.888 177.668 176.870 -0.151 0.000 1.002 18 L CA -0.408 54.282 54.840 -0.251 0.000 0.818 18 L CB 1.946 43.828 42.059 -0.295 0.000 1.298 18 L HN 0.027 nan 8.230 nan 0.000 0.420 19 Q N 2.458 122.192 119.800 -0.109 0.000 2.204 19 Q HA 0.270 4.610 4.340 -0.000 0.000 0.198 19 Q C -0.205 175.763 176.000 -0.055 0.000 0.946 19 Q CA 0.873 56.632 55.803 -0.073 0.000 0.859 19 Q CB 0.781 29.484 28.738 -0.057 0.000 0.946 19 Q HN 0.510 nan 8.270 nan 0.000 0.474 20 I N 1.497 122.040 120.570 -0.044 0.000 2.436 20 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 20 I C -0.513 175.596 176.117 -0.013 0.000 1.010 20 I CA -0.789 60.497 61.300 -0.024 0.000 1.098 20 I CB 1.891 39.884 38.000 -0.010 0.000 1.266 20 I HN -0.061 nan 8.210 nan 0.000 0.434 21 R N 5.541 126.033 120.500 -0.013 0.000 2.537 21 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 21 R C -2.391 173.919 176.300 0.016 0.000 1.058 21 R CA -1.371 54.730 56.100 0.002 0.000 1.057 21 R CB 0.012 30.308 30.300 -0.007 0.000 0.973 21 R HN 0.257 nan 8.270 nan 0.000 0.438 22 P HA -0.074 nan 4.420 nan 0.000 0.271 22 P C 0.068 177.342 177.300 -0.043 0.000 1.216 22 P CA 0.028 63.124 63.100 -0.007 0.000 0.776 22 P CB 0.952 32.622 31.700 -0.050 0.000 0.881 23 V N 3.941 123.830 119.914 -0.042 0.000 3.570 23 V HA 0.315 4.435 4.120 -0.000 0.000 0.257 23 V C 0.163 176.236 176.094 -0.035 0.000 1.272 23 V CA 0.400 62.682 62.300 -0.030 0.000 1.079 23 V CB -0.211 31.605 31.823 -0.012 0.000 0.829 23 V HN 0.312 nan 8.190 nan 0.000 0.454 24 L N 0.781 121.971 121.223 -0.055 0.000 2.365 24 L HA 0.906 5.246 4.340 -0.000 0.000 0.273 24 L C 0.003 176.814 176.870 -0.097 0.000 1.000 24 L CA -0.092 54.725 54.840 -0.039 0.000 0.819 24 L CB 1.738 43.791 42.059 -0.010 0.000 1.284 24 L HN 0.188 nan 8.230 nan 0.000 0.418 25 G N 4.859 113.639 108.800 -0.033 0.000 2.432 25 G HA2 0.717 4.677 3.960 -0.000 0.000 0.331 25 G HA3 0.717 4.677 3.960 -0.000 0.000 0.331 25 G C -1.261 173.770 174.900 0.218 0.000 1.170 25 G CA -0.557 44.541 45.100 -0.003 0.000 0.943 25 G HN 0.549 nan 8.290 nan 0.000 0.483 26 I N 0.527 121.259 120.570 0.271 0.000 2.619 26 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 26 I C -0.874 175.371 176.117 0.213 0.000 1.100 26 I CA -1.023 60.386 61.300 0.182 0.000 1.043 26 I CB 2.695 40.743 38.000 0.079 0.000 1.239 26 I HN 0.110 nan 8.210 nan 0.000 0.420 27 V N 4.524 124.501 119.914 0.105 0.000 2.407 27 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 27 V C -0.339 175.774 176.094 0.033 0.000 1.018 27 V CA -0.614 61.715 62.300 0.048 0.000 0.842 27 V CB 1.509 33.304 31.823 -0.048 0.000 0.996 27 V HN 0.785 nan 8.190 nan 0.000 0.426 28 C N 4.928 124.258 119.300 0.050 0.000 2.394 28 C HA 0.664 5.124 4.460 -0.000 0.000 0.362 28 C C 1.430 176.444 174.990 0.041 0.000 1.268 28 C CA -0.218 58.823 59.018 0.038 0.000 1.828 28 C CB -0.081 27.686 27.740 0.046 0.000 2.442 28 C HN 1.071 nan 8.230 nan 0.000 0.549 29 G N 2.568 111.390 108.800 0.037 0.000 2.489 29 G HA2 0.319 4.279 3.960 -0.000 0.000 0.271 29 G HA3 0.319 4.279 3.960 -0.000 0.000 0.271 29 G C -0.070 174.886 174.900 0.094 0.000 1.427 29 G CA -0.287 44.855 45.100 0.071 0.000 1.057 29 G HN 0.727 nan 8.290 nan 0.000 0.532 30 S N -0.409 115.368 115.700 0.128 0.000 2.546 30 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 30 S C 1.368 176.022 174.600 0.090 0.000 1.262 30 S CA 0.931 59.202 58.200 0.118 0.000 1.083 30 S CB 0.342 63.621 63.200 0.132 0.000 0.859 30 S HN 1.888 nan 8.310 nan 0.000 0.495 31 G N 2.847 111.693 108.800 0.077 0.000 2.168 31 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 31 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 31 G C 0.332 175.268 174.900 0.059 0.000 0.977 31 G CA 0.246 45.385 45.100 0.065 0.000 0.659 31 G HN 0.673 nan 8.290 nan 0.000 0.533 32 L N 0.593 121.849 121.223 0.054 0.000 2.872 32 L HA 0.348 4.688 4.340 -0.000 0.000 0.245 32 L C 2.437 179.327 176.870 0.033 0.000 1.211 32 L CA 0.312 55.176 54.840 0.040 0.000 1.013 32 L CB -0.112 41.962 42.059 0.025 0.000 1.326 32 L HN 0.214 nan 8.230 nan 0.000 0.525 33 G N 0.584 109.406 108.800 0.036 0.000 2.446 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 33 G C 1.599 176.511 174.900 0.020 0.000 1.168 33 G CA 0.340 45.456 45.100 0.027 0.000 0.771 33 G HN 0.150 nan 8.290 nan 0.000 0.551 34 K N 0.467 120.881 120.400 0.023 0.000 2.207 34 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 34 K C 2.320 178.930 176.600 0.017 0.000 1.046 34 K CA 0.962 57.261 56.287 0.020 0.000 0.929 34 K CB -0.575 31.941 32.500 0.027 0.000 0.720 34 K HN 0.490 nan 8.250 nan 0.000 0.463 35 I N 0.084 120.664 120.570 0.017 0.000 2.315 35 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 35 I C 2.344 178.466 176.117 0.008 0.000 1.125 35 I CA 1.465 62.772 61.300 0.012 0.000 1.392 35 I CB -0.745 37.260 38.000 0.008 0.000 1.065 35 I HN 0.228 nan 8.210 nan 0.000 0.424 36 G N 0.639 109.443 108.800 0.008 0.000 2.432 36 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 36 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 36 G C 1.143 176.043 174.900 -0.000 0.000 1.135 36 G CA 0.673 45.774 45.100 0.001 0.000 0.767 36 G HN 0.351 nan 8.290 nan 0.000 0.550 37 D N 0.915 121.317 120.400 0.003 0.000 2.351 37 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 37 D C 2.396 178.699 176.300 0.004 0.000 0.968 37 D CA 0.679 54.682 54.000 0.004 0.000 0.899 37 D CB -0.076 40.728 40.800 0.007 0.000 0.907 37 D HN 0.257 nan 8.370 nan 0.000 0.514 38 S N 0.118 115.820 115.700 0.004 0.000 2.515 38 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 38 S C 0.727 175.327 174.600 0.001 0.000 0.987 38 S CA -0.074 58.128 58.200 0.003 0.000 0.936 38 S CB 0.175 63.377 63.200 0.004 0.000 0.766 38 S HN 0.110 nan 8.310 nan 0.000 0.528 39 L N 2.773 123.996 121.223 -0.001 0.000 2.331 39 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 39 L C 0.273 177.146 176.870 0.005 0.000 1.106 39 L CA 0.121 54.961 54.840 -0.000 0.000 0.824 39 L CB 0.369 42.426 42.059 -0.004 0.000 1.142 39 L HN 0.126 nan 8.230 nan 0.000 0.443 40 E N 1.291 121.494 120.200 0.005 0.000 2.242 40 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 40 E C -0.064 176.542 176.600 0.009 0.000 1.002 40 E CA -0.468 55.935 56.400 0.005 0.000 0.841 40 E CB 0.664 30.366 29.700 0.002 0.000 1.109 40 E HN 0.619 nan 8.360 nan 0.000 0.394 41 T N 0.112 114.670 114.554 0.007 0.000 3.882 41 T HA -0.209 4.141 4.350 -0.000 0.000 0.366 41 T C -0.075 174.635 174.700 0.017 0.000 0.760 41 T CA 0.716 62.820 62.100 0.006 0.000 1.931 41 T CB -2.232 66.637 68.868 0.003 0.000 1.807 41 T HN 0.583 nan 8.240 nan 0.000 0.790 42 S N 0.410 116.123 115.700 0.022 0.000 2.537 42 S HA 0.725 5.195 4.470 -0.000 0.000 0.275 42 S C 0.205 174.831 174.600 0.044 0.000 1.272 42 S CA -1.201 57.024 58.200 0.042 0.000 1.050 42 S CB 1.331 64.552 63.200 0.036 0.000 0.961 42 S HN 0.396 nan 8.310 nan 0.000 0.496 43 I N 2.588 123.206 120.570 0.081 0.000 2.412 43 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 43 I C 0.072 176.267 176.117 0.130 0.000 0.987 43 I CA -0.360 60.977 61.300 0.061 0.000 1.180 43 I CB 1.251 39.251 38.000 -0.000 0.000 1.340 43 I HN 0.680 nan 8.210 nan 0.000 0.455 44 T N 5.376 119.977 114.554 0.079 0.000 2.824 44 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 44 T C -0.263 174.484 174.700 0.078 0.000 0.993 44 T CA -0.488 61.662 62.100 0.084 0.000 0.967 44 T CB 2.125 71.011 68.868 0.030 0.000 0.960 44 T HN 0.254 nan 8.240 nan 0.000 0.441 45 V N 2.663 122.645 119.914 0.114 0.000 2.409 45 V HA 0.652 4.772 4.120 -0.000 0.000 0.290 45 V C 0.473 176.590 176.094 0.038 0.000 1.017 45 V CA -1.190 61.177 62.300 0.112 0.000 0.841 45 V CB 1.255 33.203 31.823 0.209 0.000 1.003 45 V HN 1.138 nan 8.190 nan 0.000 0.426 46 A N 3.604 126.434 122.820 0.016 0.000 2.498 46 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 46 A C 0.677 178.271 177.584 0.017 0.000 1.068 46 A CA 0.184 52.194 52.037 -0.044 0.000 0.766 46 A CB -0.035 18.967 19.000 0.004 0.000 1.003 46 A HN 0.764 nan 8.150 nan 0.000 0.497 47 Y N 1.773 122.086 120.300 0.021 0.000 2.207 47 Y HA -0.230 4.320 4.550 -0.000 0.000 0.287 47 Y C 2.913 178.833 175.900 0.033 0.000 1.156 47 Y CA 1.768 59.863 58.100 -0.008 0.000 1.182 47 Y CB -1.057 37.563 38.460 0.268 0.000 0.979 47 Y HN 0.795 nan 8.280 nan 0.000 0.521 48 S N -0.673 115.158 115.700 0.218 0.000 2.419 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 48 S C 1.173 175.813 174.600 0.067 0.000 1.019 48 S CA 1.561 59.846 58.200 0.143 0.000 0.982 48 S CB -0.305 62.962 63.200 0.112 0.000 0.789 48 S HN 0.446 nan 8.310 nan 0.000 0.490 49 D N 1.058 121.490 120.400 0.052 0.000 2.360 49 D HA 0.273 4.913 4.640 -0.000 0.000 0.210 49 D C 0.391 176.594 176.300 -0.161 0.000 1.047 49 D CA 0.060 54.066 54.000 0.010 0.000 0.854 49 D CB 0.039 40.916 40.800 0.128 0.000 0.936 49 D HN 0.474 nan 8.370 nan 0.000 0.514 50 I N 2.545 123.035 120.570 -0.133 0.000 2.416 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 50 I C -2.242 173.738 176.117 -0.228 0.000 1.051 50 I CA -1.872 59.263 61.300 -0.274 0.000 1.375 50 I CB 0.679 38.459 38.000 -0.366 0.000 1.407 50 I HN -0.438 nan 8.210 nan 0.000 0.516 51 P HA 0.105 nan 4.420 nan 0.000 0.267 51 P C -0.042 177.244 177.300 -0.023 0.000 1.205 51 P CA 0.255 63.189 63.100 -0.277 0.000 0.765 51 P CB 0.353 31.784 31.700 -0.447 0.000 0.828 52 N N -0.476 118.166 118.700 -0.098 0.000 2.967 52 N HA -0.198 4.542 4.740 -0.000 0.000 0.218 52 N C -0.149 175.155 175.510 -0.343 0.000 0.870 52 N CA 0.864 53.758 53.050 -0.261 0.000 1.030 52 N CB -1.709 36.598 38.487 -0.301 0.000 1.027 52 N HN 0.320 nan 8.380 nan 0.000 0.603 53 F N 3.205 123.026 119.950 -0.216 0.000 2.538 53 F HA 0.199 4.726 4.527 -0.000 0.000 0.371 53 F C -1.361 174.263 175.800 -0.294 0.000 1.087 53 F CA -1.342 56.539 58.000 -0.198 0.000 1.250 53 F CB -0.004 38.995 39.000 -0.001 0.000 1.110 53 F HN -0.143 nan 8.300 nan 0.000 0.570 54 P HA -0.050 nan 4.420 nan 0.000 0.259 54 P C -0.315 177.016 177.300 0.051 0.000 1.163 54 P CA 0.042 62.887 63.100 -0.425 0.000 0.760 54 P CB 0.093 31.088 31.700 -1.175 0.000 0.762 64 S N 1.014 116.031 115.700 -1.139 0.000 2.556 64 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 64 S C -1.487 172.751 174.600 -0.604 0.000 1.135 64 S CA -0.965 56.718 58.200 -0.862 0.000 0.858 64 S CB 2.333 65.336 63.200 -0.329 0.000 1.114 64 S HN 1.163 nan 8.310 nan 0.000 0.468 65 L N 2.110 123.195 121.223 -0.230 0.000 2.296 65 L HA 0.678 5.017 4.340 -0.000 0.000 0.286 65 L C -1.207 175.648 176.870 -0.025 0.000 1.023 65 L CA -0.821 54.033 54.840 0.023 0.000 0.812 65 L CB 0.779 42.965 42.059 0.213 0.000 1.223 65 L HN 0.804 nan 8.230 nan 0.000 0.421 66 I N 5.121 125.608 120.570 -0.139 0.000 2.378 66 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 66 I C -1.065 174.906 176.117 -0.243 0.000 0.992 66 I CA -0.402 60.853 61.300 -0.076 0.000 1.154 66 I CB 1.314 39.289 38.000 -0.042 0.000 1.315 66 I HN 0.388 nan 8.210 nan 0.000 0.448 67 F N 3.918 123.856 119.950 -0.020 0.000 2.444 67 F HA 0.825 5.352 4.527 -0.000 0.000 0.342 67 F C 0.701 176.480 175.800 -0.035 0.000 1.121 67 F CA -0.483 57.494 58.000 -0.037 0.000 0.997 67 F CB 1.959 40.929 39.000 -0.050 0.000 1.130 67 F HN 0.516 nan 8.300 nan 0.000 0.454 68 G N 0.556 109.417 108.800 0.102 0.000 2.342 68 G HA2 0.429 4.389 3.960 -0.000 0.000 0.297 68 G HA3 0.429 4.389 3.960 -0.000 0.000 0.297 68 G C -1.864 173.049 174.900 0.022 0.000 1.313 68 G CA -0.791 44.342 45.100 0.055 0.000 0.830 68 G HN 0.657 nan 8.290 nan 0.000 0.506 69 S N -1.600 114.107 115.700 0.012 0.000 2.638 69 S HA 0.831 5.301 4.470 -0.000 0.000 0.298 69 S C -0.840 173.758 174.600 -0.003 0.000 1.111 69 S CA -0.528 57.673 58.200 0.001 0.000 1.027 69 S CB 1.756 64.956 63.200 0.001 0.000 1.064 69 S HN 1.302 nan 8.310 nan 0.000 0.525 70 V N 3.672 123.581 119.914 -0.007 0.000 2.711 70 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 70 V C -0.607 175.480 176.094 -0.012 0.000 1.097 70 V CA -0.920 61.375 62.300 -0.008 0.000 0.906 70 V CB 1.432 33.250 31.823 -0.009 0.000 1.015 70 V HN 1.074 nan 8.190 nan 0.000 0.427 71 N N 3.321 122.014 118.700 -0.012 0.000 2.710 71 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 71 N C 1.124 176.624 175.510 -0.017 0.000 1.059 71 N CA 1.961 55.002 53.050 -0.016 0.000 0.720 71 N CB -0.920 37.553 38.487 -0.023 0.000 0.983 71 N HN 1.672 nan 8.380 nan 0.000 0.544 72 G N -3.400 105.393 108.800 -0.012 0.000 2.162 72 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 72 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 72 G C -0.030 174.864 174.900 -0.011 0.000 0.976 72 G CA 0.306 45.399 45.100 -0.011 0.000 0.655 72 G HN 0.566 nan 8.290 nan 0.000 0.533 73 V N 1.538 121.445 119.914 -0.011 0.000 2.459 73 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 73 V C 0.825 176.913 176.094 -0.010 0.000 1.029 73 V CA -0.247 62.046 62.300 -0.011 0.000 0.874 73 V CB 1.743 33.559 31.823 -0.012 0.000 0.985 73 V HN 0.949 nan 8.190 nan 0.000 0.438 74 S N 3.954 119.650 115.700 -0.008 0.000 2.481 74 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 74 S C -0.252 174.335 174.600 -0.020 0.000 1.247 74 S CA -0.522 57.676 58.200 -0.002 0.000 1.053 74 S CB 0.209 63.414 63.200 0.007 0.000 0.925 74 S HN 0.741 nan 8.310 nan 0.000 0.491 75 C N 2.619 121.900 119.300 -0.031 0.000 2.848 75 C HA 0.858 5.318 4.460 -0.000 0.000 0.317 75 C C 0.129 175.018 174.990 -0.169 0.000 1.260 75 C CA -0.876 58.089 59.018 -0.089 0.000 1.656 75 C CB 1.348 29.047 27.740 -0.069 0.000 2.174 75 C HN 0.856 nan 8.230 nan 0.000 0.479 76 V N 1.273 120.989 119.914 -0.331 0.000 2.487 76 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 76 V C -0.708 175.166 176.094 -0.367 0.000 1.028 76 V CA -0.162 61.765 62.300 -0.621 0.000 0.860 76 V CB 1.182 32.452 31.823 -0.922 0.000 0.991 76 V HN 1.147 nan 8.190 nan 0.000 0.427 77 C N 8.154 127.301 119.300 -0.255 0.000 2.369 77 C HA 0.661 5.121 4.460 -0.000 0.000 0.322 77 C C -0.111 174.930 174.990 0.085 0.000 1.258 77 C CA -0.752 58.256 59.018 -0.018 0.000 1.487 77 C CB 0.884 28.607 27.740 -0.029 0.000 2.165 77 C HN 0.989 nan 8.230 nan 0.000 0.483 78 M N 5.536 125.281 119.600 0.243 0.000 2.105 78 M HA 0.282 4.762 4.480 -0.000 0.000 0.350 78 M C 0.164 176.591 176.300 0.212 0.000 1.308 78 M CA 0.334 55.831 55.300 0.327 0.000 1.108 78 M CB 0.719 33.510 32.600 0.319 0.000 1.622 78 M HN 0.583 nan 8.290 nan 0.000 0.468 79 K N 3.362 123.854 120.400 0.153 0.000 2.229 79 K HA 0.483 4.803 4.320 -0.000 0.000 0.247 79 K C -0.229 176.439 176.600 0.113 0.000 1.117 79 K CA -0.216 56.107 56.287 0.060 0.000 1.036 79 K CB 0.501 32.976 32.500 -0.041 0.000 1.654 79 K HN 0.972 nan 8.250 nan 0.000 0.405 80 G N 2.165 111.059 108.800 0.156 0.000 2.592 80 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 80 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 80 G C -0.986 173.952 174.900 0.063 0.000 1.278 80 G CA -1.118 44.061 45.100 0.132 0.000 0.822 80 G HN 0.582 nan 8.290 nan 0.000 0.652 81 R N -0.598 119.797 120.500 -0.174 0.000 2.987 81 R HA 0.920 5.260 4.340 -0.000 0.000 0.248 81 R C -1.055 174.814 176.300 -0.719 0.000 1.264 81 R CA -1.186 54.704 56.100 -0.350 0.000 1.026 81 R CB 1.029 31.159 30.300 -0.283 0.000 1.286 81 R HN 0.446 nan 8.270 nan 0.000 0.483 82 F N -0.285 119.356 119.950 -0.515 0.000 2.508 82 F HA 0.481 5.008 4.527 -0.000 0.000 0.325 82 F C -0.297 175.125 175.800 -0.630 0.000 1.090 82 F CA -0.728 56.950 58.000 -0.536 0.000 0.945 82 F CB 1.991 40.560 39.000 -0.719 0.000 1.156 82 F HN 0.465 nan 8.300 nan 0.000 0.463 83 H N 1.736 120.716 119.070 -0.151 0.000 2.690 83 H HA 0.376 4.932 4.556 -0.000 0.000 0.368 83 H C 0.291 175.475 175.328 -0.240 0.000 1.150 83 H CA -0.899 54.953 56.048 -0.326 0.000 1.174 83 H CB 1.422 30.633 29.762 -0.918 0.000 1.684 83 H HN 0.433 nan 8.280 nan 0.000 0.538 84 L N 0.783 121.997 121.223 -0.015 0.000 2.127 84 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 84 L C 1.946 178.831 176.870 0.024 0.000 1.089 84 L CA 1.566 56.426 54.840 0.035 0.000 0.757 84 L CB -0.915 41.181 42.059 0.062 0.000 0.899 84 L HN 0.779 nan 8.230 nan 0.000 0.434 85 Y N -1.539 118.839 120.300 0.130 0.000 2.574 85 Y HA -0.058 4.492 4.550 -0.000 0.000 0.294 85 Y C 1.856 177.778 175.900 0.038 0.000 1.142 85 Y CA 0.537 58.667 58.100 0.051 0.000 1.314 85 Y CB -0.958 37.500 38.460 -0.004 0.000 0.991 85 Y HN 0.252 nan 8.280 nan 0.000 0.555 86 E N 0.509 120.665 120.200 -0.073 0.000 2.435 86 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 86 E C 1.638 178.165 176.600 -0.122 0.000 1.029 86 E CA 0.589 56.991 56.400 0.004 0.000 0.865 86 E CB 0.064 29.769 29.700 0.009 0.000 0.833 86 E HN 0.762 nan 8.360 nan 0.000 0.510 87 G N 0.907 109.643 108.800 -0.107 0.000 2.229 87 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.189 87 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.189 87 G C 0.066 174.879 174.900 -0.144 0.000 1.000 87 G CA -0.477 44.546 45.100 -0.129 0.000 0.663 87 G HN 0.250 nan 8.290 nan 0.000 0.493 88 H N 1.862 120.925 119.070 -0.012 0.000 2.690 88 H HA 0.426 4.982 4.556 -0.000 0.000 0.365 88 H C 1.113 176.416 175.328 -0.042 0.000 1.142 88 H CA 0.989 57.015 56.048 -0.037 0.000 1.417 88 H CB 0.808 30.543 29.762 -0.045 0.000 1.446 88 H HN 0.431 nan 8.280 nan 0.000 0.599 89 T N -1.872 112.727 114.554 0.075 0.000 2.849 89 T HA 0.345 4.695 4.350 -0.000 0.000 0.284 89 T C 1.518 176.222 174.700 0.007 0.000 1.004 89 T CA -0.377 61.736 62.100 0.021 0.000 1.021 89 T CB 1.167 70.032 68.868 -0.006 0.000 1.013 89 T HN 0.633 nan 8.240 nan 0.000 0.527 90 A N 1.485 124.301 122.820 -0.007 0.000 1.917 90 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 90 A C 2.640 180.192 177.584 -0.053 0.000 1.182 90 A CA 2.043 54.065 52.037 -0.025 0.000 0.633 90 A CB -1.570 17.418 19.000 -0.021 0.000 0.819 90 A HN 1.254 nan 8.150 nan 0.000 0.448 91 A N -0.743 122.047 122.820 -0.049 0.000 1.902 91 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 91 A C 2.202 179.746 177.584 -0.068 0.000 1.181 91 A CA 2.065 54.069 52.037 -0.055 0.000 0.623 91 A CB -0.424 18.551 19.000 -0.042 0.000 0.818 91 A HN 0.408 nan 8.150 nan 0.000 0.443 92 R N 0.071 120.521 120.500 -0.084 0.000 2.073 92 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 92 R C 2.147 178.281 176.300 -0.278 0.000 1.134 92 R CA 1.778 57.786 56.100 -0.153 0.000 0.952 92 R CB -1.003 29.236 30.300 -0.102 0.000 0.850 92 R HN 0.414 nan 8.270 nan 0.000 0.433 93 A N -0.800 121.875 122.820 -0.242 0.000 2.172 93 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 93 A C 1.590 179.005 177.584 -0.282 0.000 1.154 93 A CA 1.681 53.516 52.037 -0.337 0.000 0.701 93 A CB -0.646 18.241 19.000 -0.187 0.000 0.789 93 A HN 0.530 nan 8.150 nan 0.000 0.465 94 T N -4.647 109.781 114.554 -0.210 0.000 3.145 94 T HA 0.153 4.503 4.350 -0.000 0.000 0.255 94 T C 1.152 175.719 174.700 -0.221 0.000 1.039 94 T CA 0.210 62.188 62.100 -0.203 0.000 0.928 94 T CB -0.545 68.237 68.868 -0.144 0.000 1.029 94 T HN 0.244 nan 8.240 nan 0.000 0.554 95 F N 3.439 123.152 119.950 -0.395 0.000 2.171 95 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 95 F C -1.208 174.340 175.800 -0.420 0.000 1.090 95 F CA 0.277 58.043 58.000 -0.390 0.000 1.293 95 F CB -0.885 37.822 39.000 -0.487 0.000 1.013 95 F HN 0.172 nan 8.300 nan 0.000 0.486 96 P HA -0.172 nan 4.420 nan 0.000 0.220 96 P C 1.933 178.931 177.300 -0.504 0.000 1.148 96 P CA 1.407 64.132 63.100 -0.625 0.000 0.803 96 P CB -0.128 31.245 31.700 -0.545 0.000 0.782 97 M N -1.468 117.850 119.600 -0.471 0.000 2.175 97 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 97 M C 1.975 178.165 176.300 -0.184 0.000 1.063 97 M CA 1.605 56.692 55.300 -0.356 0.000 1.119 97 M CB -1.106 31.339 32.600 -0.258 0.000 1.377 97 M HN -0.033 nan 8.290 nan 0.000 0.415 98 R N -0.769 119.565 120.500 -0.275 0.000 2.115 98 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 98 R C 2.222 178.380 176.300 -0.237 0.000 1.100 98 R CA 0.896 56.879 56.100 -0.195 0.000 0.980 98 R CB -0.348 29.818 30.300 -0.223 0.000 0.875 98 R HN 0.190 nan 8.270 nan 0.000 0.445 99 V N 0.651 120.329 119.914 -0.394 0.000 2.295 99 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 99 V C 1.986 178.153 176.094 0.123 0.000 1.049 99 V CA 1.654 63.847 62.300 -0.178 0.000 1.024 99 V CB -0.539 31.211 31.823 -0.121 0.000 0.648 99 V HN 0.125 nan 8.190 nan 0.000 0.447 100 F N 0.850 120.747 119.950 -0.089 0.000 2.091 100 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 100 F C 2.454 178.242 175.800 -0.019 0.000 1.103 100 F CA 1.999 59.985 58.000 -0.024 0.000 1.228 100 F CB -0.687 38.294 39.000 -0.032 0.000 0.984 100 F HN 0.103 nan 8.300 nan 0.000 0.477 101 K N 0.185 120.685 120.400 0.167 0.000 2.026 101 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 101 K C 2.180 178.803 176.600 0.039 0.000 1.048 101 K CA 1.356 57.702 56.287 0.098 0.000 0.929 101 K CB -0.355 32.215 32.500 0.118 0.000 0.713 101 K HN 0.190 nan 8.250 nan 0.000 0.439 102 A N 1.166 123.974 122.820 -0.021 0.000 2.070 102 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 102 A C 1.935 179.509 177.584 -0.017 0.000 1.159 102 A CA 0.958 52.948 52.037 -0.078 0.000 0.656 102 A CB -0.356 18.552 19.000 -0.155 0.000 0.800 102 A HN 0.348 nan 8.150 nan 0.000 0.453 103 L N -1.621 119.614 121.223 0.021 0.000 2.554 103 L HA 0.141 4.481 4.340 -0.000 0.000 0.226 103 L C 1.676 178.550 176.870 0.005 0.000 1.137 103 L CA 0.650 55.506 54.840 0.027 0.000 0.863 103 L CB -0.192 41.895 42.059 0.046 0.000 0.985 103 L HN 0.598 nan 8.230 nan 0.000 0.451 104 G N -0.033 108.771 108.800 0.006 0.000 2.141 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 104 G C 0.250 175.149 174.900 -0.001 0.000 0.984 104 G CA -0.034 45.069 45.100 0.005 0.000 0.660 104 G HN 0.068 nan 8.290 nan 0.000 0.525 105 V N 0.958 120.866 119.914 -0.010 0.000 2.673 105 V HA 0.234 4.354 4.120 -0.000 0.000 0.303 105 V C 1.467 177.577 176.094 0.026 0.000 1.046 105 V CA 0.780 63.069 62.300 -0.019 0.000 1.126 105 V CB 1.422 33.221 31.823 -0.040 0.000 0.934 105 V HN 0.256 nan 8.190 nan 0.000 0.487 106 K N 3.282 123.695 120.400 0.022 0.000 2.350 106 K HA 0.431 4.751 4.320 -0.000 0.000 0.196 106 K C 0.107 176.731 176.600 0.040 0.000 1.084 106 K CA 0.602 56.907 56.287 0.030 0.000 0.967 106 K CB 0.714 33.227 32.500 0.021 0.000 0.950 106 K HN 0.532 nan 8.250 nan 0.000 0.512 107 I N 1.540 122.138 120.570 0.047 0.000 2.545 107 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 107 I C -0.903 175.267 176.117 0.088 0.000 1.040 107 I CA -1.084 60.252 61.300 0.060 0.000 1.068 107 I CB 2.521 40.557 38.000 0.060 0.000 1.251 107 I HN -0.373 nan 8.210 nan 0.000 0.424 108 V N 6.415 126.388 119.914 0.098 0.000 2.540 108 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 108 V C -0.282 175.871 176.094 0.098 0.000 1.035 108 V CA -0.762 61.621 62.300 0.139 0.000 0.873 108 V CB 2.035 33.944 31.823 0.144 0.000 0.992 108 V HN 0.382 nan 8.190 nan 0.000 0.428 109 V N 5.982 125.956 119.914 0.101 0.000 2.334 109 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 109 V C -0.255 175.868 176.094 0.049 0.000 1.016 109 V CA -0.419 61.922 62.300 0.068 0.000 0.832 109 V CB 1.345 33.201 31.823 0.054 0.000 0.999 109 V HN 0.555 nan 8.190 nan 0.000 0.439 110 L N 4.770 126.010 121.223 0.029 0.000 2.331 110 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 110 L C 0.369 177.217 176.870 -0.036 0.000 1.022 110 L CA -0.085 54.752 54.840 -0.005 0.000 0.812 110 L CB 1.948 43.999 42.059 -0.014 0.000 1.257 110 L HN 0.780 nan 8.230 nan 0.000 0.435 111 T N -0.246 114.280 114.554 -0.046 0.000 2.906 111 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 111 T C -0.644 174.034 174.700 -0.037 0.000 1.075 111 T CA -0.839 61.221 62.100 -0.066 0.000 1.005 111 T CB 2.744 71.570 68.868 -0.070 0.000 1.136 111 T HN 0.757 nan 8.240 nan 0.000 0.498 112 N N -0.516 118.172 118.700 -0.020 0.000 3.046 112 N HA 0.609 5.349 4.740 -0.000 0.000 0.243 112 N C -1.750 173.816 175.510 0.094 0.000 1.452 112 N CA -1.011 52.072 53.050 0.054 0.000 0.882 112 N CB 1.178 39.700 38.487 0.057 0.000 1.425 112 N HN 1.028 nan 8.380 nan 0.000 0.517 113 A N -0.319 122.588 122.820 0.146 0.000 2.304 113 A HA 0.940 5.260 4.320 -0.000 0.000 0.323 113 A C -0.527 177.175 177.584 0.196 0.000 1.195 113 A CA -0.100 52.028 52.037 0.153 0.000 0.826 113 A CB 0.349 19.432 19.000 0.139 0.000 1.184 113 A HN 1.143 nan 8.150 nan 0.000 0.496 114 A N 1.327 124.259 122.820 0.186 0.000 2.532 114 A HA 0.869 5.189 4.320 -0.000 0.000 0.290 114 A C 0.107 177.751 177.584 0.100 0.000 1.143 114 A CA -0.176 51.971 52.037 0.183 0.000 0.728 114 A CB 1.257 20.420 19.000 0.271 0.000 1.317 114 A HN 1.805 nan 8.150 nan 0.000 0.414 115 G N -0.171 108.649 108.800 0.034 0.000 2.322 115 G HA2 0.525 4.485 3.960 -0.000 0.000 0.309 115 G HA3 0.525 4.485 3.960 -0.000 0.000 0.309 115 G C 0.258 175.165 174.900 0.011 0.000 1.121 115 G CA 0.215 45.297 45.100 -0.029 0.000 0.886 115 G HN 1.181 nan 8.290 nan 0.000 0.447 116 G N 0.863 109.693 108.800 0.051 0.000 2.370 116 G HA2 0.424 4.384 3.960 -0.000 0.000 0.272 116 G HA3 0.424 4.384 3.960 -0.000 0.000 0.272 116 G C 0.659 175.536 174.900 -0.039 0.000 1.208 116 G CA -0.522 44.637 45.100 0.099 0.000 0.856 116 G HN 0.547 nan 8.290 nan 0.000 0.500 117 L N 1.943 123.095 121.223 -0.119 0.000 2.500 117 L HA 0.187 4.527 4.340 -0.000 0.000 0.219 117 L C 1.372 178.083 176.870 -0.265 0.000 1.057 117 L CA -0.297 54.447 54.840 -0.160 0.000 0.854 117 L CB -0.008 41.970 42.059 -0.135 0.000 1.078 117 L HN 0.450 nan 8.230 nan 0.000 0.480 118 N N 1.687 120.081 118.700 -0.511 0.000 2.440 118 N HA -0.017 4.723 4.740 -0.000 0.000 0.265 118 N C -1.805 173.413 175.510 -0.487 0.000 1.239 118 N CA -0.921 51.710 53.050 -0.698 0.000 0.909 118 N CB 1.585 39.159 38.487 -1.523 0.000 1.066 118 N HN -0.102 nan 8.380 nan 0.000 0.474 119 P HA -0.140 nan 4.420 nan 0.000 0.218 119 P C 0.878 178.121 177.300 -0.095 0.000 1.146 119 P CA 1.345 64.356 63.100 -0.148 0.000 0.820 119 P CB 0.158 31.795 31.700 -0.104 0.000 0.778 120 S N -4.159 111.474 115.700 -0.111 0.000 2.575 120 S HA 0.057 4.527 4.470 -0.000 0.000 0.215 120 S C 0.483 175.179 174.600 0.160 0.000 0.966 120 S CA -0.358 57.863 58.200 0.036 0.000 0.911 120 S CB -0.748 62.503 63.200 0.086 0.000 0.780 120 S HN -0.067 nan 8.310 nan 0.000 0.514 121 Y N 2.624 122.824 120.300 -0.167 0.000 2.301 121 Y HA 0.599 5.149 4.550 -0.000 0.000 0.328 121 Y C 1.044 176.940 175.900 -0.006 0.000 1.242 121 Y CA -1.663 56.350 58.100 -0.143 0.000 1.323 121 Y CB 0.466 38.819 38.460 -0.178 0.000 1.266 121 Y HN 0.146 nan 8.280 nan 0.000 0.527 122 R N 2.556 123.181 120.500 0.209 0.000 2.795 122 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 122 R C -2.796 173.558 176.300 0.090 0.000 0.981 122 R CA -2.165 54.006 56.100 0.118 0.000 0.917 122 R CB 1.948 32.302 30.300 0.091 0.000 1.202 122 R HN 0.339 nan 8.270 nan 0.000 0.469 123 P HA -0.038 nan 4.420 nan 0.000 0.264 123 P C 0.460 177.778 177.300 0.029 0.000 1.193 123 P CA 0.847 63.976 63.100 0.048 0.000 0.763 123 P CB 0.821 32.540 31.700 0.031 0.000 0.810 124 G N 2.234 111.053 108.800 0.031 0.000 2.259 124 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 124 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 124 G C 0.023 174.851 174.900 -0.120 0.000 1.001 124 G CA -0.274 44.810 45.100 -0.025 0.000 0.627 124 G HN 0.495 nan 8.290 nan 0.000 0.501 125 D N 0.009 120.379 120.400 -0.049 0.000 2.371 125 D HA 0.568 5.208 4.640 -0.000 0.000 0.242 125 D C 0.283 176.622 176.300 0.065 0.000 1.218 125 D CA 0.323 54.267 54.000 -0.094 0.000 0.945 125 D CB 0.321 41.158 40.800 0.061 0.000 1.137 125 D HN 0.239 nan 8.370 nan 0.000 0.464 126 F N 0.335 120.244 119.950 -0.068 0.000 2.495 126 F HA 0.355 4.882 4.527 0.000 0.000 0.327 126 F C 0.405 176.150 175.800 -0.092 0.000 1.103 126 F CA -1.021 56.942 58.000 -0.062 0.000 0.949 126 F CB 1.765 40.729 39.000 -0.060 0.000 1.142 126 F HN -0.107 nan 8.300 nan 0.000 0.457 127 M N 5.192 124.864 119.600 0.119 0.000 2.046 127 M HA 0.392 4.872 4.480 -0.000 0.000 0.309 127 M C -1.611 174.709 176.300 0.033 0.000 0.935 127 M CA -0.625 54.693 55.300 0.030 0.000 0.915 127 M CB 1.129 33.737 32.600 0.014 0.000 1.474 127 M HN 0.301 nan 8.290 nan 0.000 0.415 128 V N 5.285 125.215 119.914 0.026 0.000 2.637 128 V HA 0.104 4.224 4.120 -0.000 0.000 0.296 128 V C 0.073 176.148 176.094 -0.033 0.000 1.046 128 V CA -0.350 61.946 62.300 -0.007 0.000 1.066 128 V CB 1.152 32.981 31.823 0.011 0.000 0.968 128 V HN 0.595 nan 8.190 nan 0.000 0.483 129 V N 7.285 127.123 119.914 -0.126 0.000 2.432 129 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 129 V C 1.199 177.091 176.094 -0.337 0.000 1.046 129 V CA -0.206 61.919 62.300 -0.292 0.000 0.945 129 V CB 0.820 32.279 31.823 -0.606 0.000 0.992 129 V HN 1.008 nan 8.190 nan 0.000 0.471 130 R N 2.251 122.638 120.500 -0.188 0.000 2.254 130 R HA 0.408 4.748 4.340 -0.000 0.000 0.193 130 R C 0.041 176.339 176.300 -0.002 0.000 0.929 130 R CA -0.108 55.961 56.100 -0.053 0.000 1.038 130 R CB 0.486 30.795 30.300 0.014 0.000 1.009 130 R HN 0.610 nan 8.270 nan 0.000 0.512 131 D N -0.226 120.118 120.400 -0.093 0.000 2.710 131 D HA 0.154 4.794 4.640 -0.000 0.000 0.276 131 D C -1.573 174.781 176.300 0.090 0.000 1.267 131 D CA -0.687 53.349 54.000 0.059 0.000 0.772 131 D CB 1.308 42.147 40.800 0.064 0.000 1.299 131 D HN 0.276 nan 8.370 nan 0.000 0.421 132 H N -0.756 118.445 119.070 0.219 0.000 2.949 132 H HA 0.720 5.276 4.556 -0.000 0.000 0.356 132 H C -0.928 174.500 175.328 0.167 0.000 1.212 132 H CA -1.064 55.116 56.048 0.219 0.000 1.136 132 H CB 1.532 31.496 29.762 0.336 0.000 1.869 132 H HN 0.252 nan 8.280 nan 0.000 0.556 133 I N 2.240 123.050 120.570 0.400 0.000 2.448 133 I HA 0.085 4.255 4.170 -0.000 0.000 0.281 133 I C -0.660 175.568 176.117 0.185 0.000 1.027 133 I CA -0.483 60.970 61.300 0.254 0.000 1.111 133 I CB 1.423 39.496 38.000 0.121 0.000 1.236 133 I HN 0.508 nan 8.210 nan 0.000 0.452 134 N N 6.639 125.445 118.700 0.176 0.000 2.801 134 N HA 0.346 5.086 4.740 -0.000 0.000 0.235 134 N C 0.807 176.352 175.510 0.059 0.000 1.069 134 N CA -0.275 52.803 53.050 0.046 0.000 0.946 134 N CB 0.718 39.177 38.487 -0.047 0.000 1.212 134 N HN 0.563 nan 8.380 nan 0.000 0.509 135 L N 3.085 124.338 121.223 0.050 0.000 1.989 135 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 135 L C -0.598 176.296 176.870 0.040 0.000 1.071 135 L CA 1.354 56.220 54.840 0.043 0.000 0.749 135 L CB -1.348 40.732 42.059 0.035 0.000 0.890 135 L HN 0.436 nan 8.230 nan 0.000 0.431 136 P HA -0.135 nan 4.420 nan 0.000 0.216 136 P C 1.465 178.783 177.300 0.031 0.000 1.150 136 P CA 1.643 64.764 63.100 0.036 0.000 0.837 136 P CB -0.202 31.522 31.700 0.040 0.000 0.786 137 G N -1.020 107.799 108.800 0.032 0.000 2.598 137 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 137 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 137 G C 1.289 176.215 174.900 0.044 0.000 1.131 137 G CA 0.234 45.355 45.100 0.034 0.000 0.785 137 G HN 0.248 nan 8.290 nan 0.000 0.539 138 L N -0.326 120.924 121.223 0.045 0.000 2.416 138 L HA 0.344 4.684 4.340 -0.000 0.000 0.216 138 L C 1.764 178.654 176.870 0.034 0.000 1.098 138 L CA 0.503 55.369 54.840 0.044 0.000 0.840 138 L CB 0.411 42.497 42.059 0.046 0.000 0.981 138 L HN 0.201 nan 8.230 nan 0.000 0.462 139 A N -0.469 122.369 122.820 0.031 0.000 3.214 139 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 139 A C 0.851 178.448 177.584 0.022 0.000 0.969 139 A CA 0.277 52.329 52.037 0.025 0.000 0.986 139 A CB -0.106 18.907 19.000 0.023 0.000 1.073 139 A HN 0.331 nan 8.150 nan 0.000 0.487 140 G N -1.005 107.808 108.800 0.021 0.000 2.159 140 G HA2 0.199 4.159 3.960 -0.000 0.000 0.227 140 G HA3 0.199 4.159 3.960 -0.000 0.000 0.227 140 G C 0.410 175.319 174.900 0.014 0.000 0.986 140 G CA 0.148 45.257 45.100 0.016 0.000 0.651 140 G HN 2.071 nan 8.290 nan 0.000 0.523 141 A N 0.053 122.882 122.820 0.016 0.000 3.292 141 A HA 0.591 4.911 4.320 -0.000 0.000 0.231 141 A C -0.126 177.463 177.584 0.008 0.000 0.952 141 A CA 0.132 52.176 52.037 0.012 0.000 1.044 141 A CB 0.099 19.111 19.000 0.020 0.000 1.236 141 A HN 0.391 nan 8.150 nan 0.000 0.525 142 N N 1.767 120.470 118.700 0.004 0.000 2.455 142 N HA 0.262 5.002 4.740 -0.000 0.000 0.280 142 N C -1.758 173.738 175.510 -0.023 0.000 1.055 142 N CA -1.601 51.448 53.050 -0.001 0.000 0.961 142 N CB 1.997 40.489 38.487 0.008 0.000 1.121 142 N HN 0.158 nan 8.380 nan 0.000 0.476 143 P HA -0.050 nan 4.420 nan 0.000 0.228 143 P C 0.910 178.156 177.300 -0.090 0.000 1.151 143 P CA 0.894 63.958 63.100 -0.060 0.000 0.770 143 P CB 0.459 32.119 31.700 -0.065 0.000 0.786 144 L N -1.188 119.975 121.223 -0.101 0.000 2.640 144 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 144 L C 0.656 177.460 176.870 -0.110 0.000 1.123 144 L CA -0.004 54.740 54.840 -0.160 0.000 0.900 144 L CB -0.560 41.366 42.059 -0.222 0.000 1.146 144 L HN -0.198 nan 8.230 nan 0.000 0.484 145 T N 1.294 115.810 114.554 -0.064 0.000 2.908 145 T HA 0.414 4.764 4.350 -0.000 0.000 0.301 145 T C 0.612 175.283 174.700 -0.050 0.000 1.019 145 T CA 0.924 62.999 62.100 -0.042 0.000 1.152 145 T CB 0.772 69.627 68.868 -0.021 0.000 0.966 145 T HN 0.591 nan 8.240 nan 0.000 0.540 146 G N 4.097 112.868 108.800 -0.048 0.000 2.316 146 G HA2 0.165 4.125 3.960 -0.000 0.000 0.349 146 G HA3 0.165 4.125 3.960 -0.000 0.000 0.349 146 G C -2.966 171.899 174.900 -0.059 0.000 1.274 146 G CA -1.052 44.021 45.100 -0.045 0.000 1.018 146 G HN 0.711 nan 8.290 nan 0.000 0.486 147 P HA 0.413 nan 4.420 nan 0.000 0.275 147 P C -0.813 176.441 177.300 -0.076 0.000 1.228 147 P CA -0.208 62.857 63.100 -0.058 0.000 0.786 147 P CB 1.344 33.022 31.700 -0.036 0.000 0.927 148 N N 0.906 119.549 118.700 -0.095 0.000 2.342 148 N HA 0.178 4.918 4.740 -0.000 0.000 0.293 148 N C -1.222 174.230 175.510 -0.097 0.000 1.026 148 N CA -0.642 52.346 53.050 -0.104 0.000 0.857 148 N CB 0.984 39.395 38.487 -0.127 0.000 1.256 148 N HN 0.271 nan 8.380 nan 0.000 0.484 149 D N 1.971 122.299 120.400 -0.120 0.000 2.352 149 D HA 0.133 4.773 4.640 -0.000 0.000 0.245 149 D C 0.049 176.256 176.300 -0.154 0.000 1.224 149 D CA -0.177 53.741 54.000 -0.136 0.000 0.879 149 D CB 0.511 41.191 40.800 -0.200 0.000 1.057 149 D HN 0.414 nan 8.370 nan 0.000 0.491 150 D N 2.393 122.729 120.400 -0.107 0.000 2.389 150 D HA -0.100 4.540 4.640 -0.000 0.000 0.221 150 D C 0.959 177.194 176.300 -0.108 0.000 0.974 150 D CA 0.879 54.818 54.000 -0.103 0.000 0.923 150 D CB 0.265 41.020 40.800 -0.075 0.000 0.892 150 D HN 0.418 nan 8.370 nan 0.000 0.518 151 T N -0.812 113.673 114.554 -0.114 0.000 3.040 151 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 151 T C 1.802 176.420 174.700 -0.137 0.000 1.058 151 T CA 0.837 62.885 62.100 -0.086 0.000 0.988 151 T CB 0.592 69.446 68.868 -0.023 0.000 0.993 151 T HN 0.365 nan 8.240 nan 0.000 0.519 152 E N 0.978 120.992 120.200 -0.310 0.000 2.251 152 E HA 0.576 4.926 4.350 -0.000 0.000 0.194 152 E C 0.980 177.358 176.600 -0.370 0.000 0.964 152 E CA 0.528 56.613 56.400 -0.525 0.000 0.868 152 E CB 0.102 28.934 29.700 -1.448 0.000 0.828 152 E HN 0.570 nan 8.360 nan 0.000 0.481 153 G N -0.612 107.970 108.800 -0.363 0.000 2.349 153 G HA2 0.399 4.359 3.960 -0.000 0.000 0.294 153 G HA3 0.399 4.359 3.960 -0.000 0.000 0.294 153 G C -1.419 173.272 174.900 -0.348 0.000 1.380 153 G CA -0.542 44.213 45.100 -0.576 0.000 0.811 153 G HN 0.037 nan 8.290 nan 0.000 0.519 154 E N 0.074 120.077 120.200 -0.328 0.000 2.404 154 E HA 0.154 4.504 4.350 -0.000 0.000 0.261 154 E C 1.002 177.596 176.600 -0.009 0.000 1.074 154 E CA -0.580 55.755 56.400 -0.109 0.000 0.917 154 E CB 1.409 31.080 29.700 -0.048 0.000 0.965 154 E HN 0.444 nan 8.360 nan 0.000 0.433 155 R N 1.167 121.586 120.500 -0.136 0.000 2.062 155 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 155 R C 0.319 176.365 176.300 -0.422 0.000 1.128 155 R CA 1.055 56.929 56.100 -0.376 0.000 0.960 155 R CB -0.038 29.845 30.300 -0.696 0.000 0.855 155 R HN 0.327 nan 8.270 nan 0.000 0.432 156 F N 2.788 122.764 119.950 0.043 0.000 2.389 156 F HA 0.354 4.880 4.527 -0.000 0.000 0.327 156 F C -1.836 173.989 175.800 0.042 0.000 1.204 156 F CA -2.921 55.100 58.000 0.036 0.000 1.209 156 F CB 0.661 39.671 39.000 0.017 0.000 1.460 156 F HN -0.057 nan 8.300 nan 0.000 0.537 157 P HA 0.039 nan 4.420 nan 0.000 0.271 157 P C 0.061 177.427 177.300 0.110 0.000 1.216 157 P CA 0.077 63.264 63.100 0.146 0.000 0.771 157 P CB 1.585 33.424 31.700 0.231 0.000 0.864 158 S N 2.699 118.437 115.700 0.064 0.000 2.548 158 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 158 S C 0.793 175.405 174.600 0.020 0.000 1.315 158 S CA -0.493 57.731 58.200 0.039 0.000 1.050 158 S CB -0.232 62.979 63.200 0.018 0.000 0.918 158 S HN 0.303 nan 8.310 nan 0.000 0.497 159 M N 4.363 123.970 119.600 0.012 0.000 2.685 159 M HA 0.150 4.630 4.480 -0.000 0.000 0.355 159 M C 1.259 177.534 176.300 -0.042 0.000 1.197 159 M CA 0.038 55.325 55.300 -0.020 0.000 0.947 159 M CB -0.795 31.805 32.600 0.001 0.000 1.346 159 M HN 0.589 nan 8.290 nan 0.000 0.516 160 T N 0.507 115.047 114.554 -0.024 0.000 2.915 160 T HA 0.000 4.350 4.350 -0.000 0.000 0.269 160 T C 0.876 175.561 174.700 -0.025 0.000 1.071 160 T CA 1.094 63.182 62.100 -0.020 0.000 1.132 160 T CB 0.145 69.007 68.868 -0.009 0.000 0.878 160 T HN 0.341 nan 8.240 nan 0.000 0.479 161 S N 0.647 116.322 115.700 -0.041 0.000 2.399 161 S HA 0.286 4.756 4.470 -0.000 0.000 0.198 161 S C 1.190 175.731 174.600 -0.097 0.000 1.294 161 S CA -0.447 57.730 58.200 -0.039 0.000 1.237 161 S CB 0.921 64.105 63.200 -0.027 0.000 1.286 161 S HN 0.093 nan 8.310 nan 0.000 0.404 162 V N 0.230 120.038 119.914 -0.176 0.000 2.392 162 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 162 V C 0.154 175.889 176.094 -0.599 0.000 1.059 162 V CA 1.567 63.621 62.300 -0.410 0.000 1.051 162 V CB -0.507 30.947 31.823 -0.615 0.000 0.658 162 V HN 0.704 nan 8.190 nan 0.000 0.455 163 Y N 0.179 120.459 120.300 -0.033 0.000 2.504 163 Y HA 0.422 4.972 4.550 -0.000 0.000 0.339 163 Y C 0.233 176.117 175.900 -0.027 0.000 0.974 163 Y CA -1.524 56.565 58.100 -0.018 0.000 1.232 163 Y CB 0.087 38.542 38.460 -0.008 0.000 1.108 163 Y HN 0.106 nan 8.280 nan 0.000 0.509 164 D N 3.222 123.638 120.400 0.026 0.000 2.662 164 D HA -0.091 4.549 4.640 -0.000 0.000 0.237 164 D C 0.857 177.149 176.300 -0.013 0.000 1.154 164 D CA 0.667 54.662 54.000 -0.009 0.000 0.861 164 D CB 0.865 41.648 40.800 -0.028 0.000 1.146 164 D HN 0.557 nan 8.370 nan 0.000 0.518 165 K N 1.809 122.193 120.400 -0.027 0.000 2.103 165 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 165 K C 1.892 178.427 176.600 -0.108 0.000 1.048 165 K CA 1.398 57.661 56.287 -0.040 0.000 0.930 165 K CB -0.090 32.389 32.500 -0.034 0.000 0.716 165 K HN 0.444 nan 8.250 nan 0.000 0.444 166 T N 1.972 116.423 114.554 -0.173 0.000 2.777 166 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 166 T C 1.852 176.208 174.700 -0.573 0.000 1.040 166 T CA 0.888 62.770 62.100 -0.363 0.000 1.141 166 T CB -0.109 68.538 68.868 -0.368 0.000 0.868 166 T HN 0.118 nan 8.240 nan 0.000 0.444 167 L N 0.247 121.269 121.223 -0.335 0.000 2.141 167 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 167 L C 2.823 179.657 176.870 -0.060 0.000 1.094 167 L CA 1.174 55.902 54.840 -0.186 0.000 0.763 167 L CB -0.405 41.650 42.059 -0.006 0.000 0.908 167 L HN 0.166 nan 8.230 nan 0.000 0.437 168 R N 0.264 120.731 120.500 -0.055 0.000 2.066 168 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 168 R C 2.346 178.645 176.300 -0.002 0.000 1.131 168 R CA 1.354 57.454 56.100 -0.001 0.000 0.955 168 R CB -0.120 30.186 30.300 0.010 0.000 0.851 168 R HN 0.250 nan 8.270 nan 0.000 0.432 169 K N -0.530 119.835 120.400 -0.058 0.000 2.074 169 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 169 K C 1.996 178.654 176.600 0.097 0.000 1.048 169 K CA 1.591 57.868 56.287 -0.016 0.000 0.926 169 K CB -0.257 32.202 32.500 -0.068 0.000 0.713 169 K HN 0.162 nan 8.250 nan 0.000 0.444 170 Y N 0.644 120.951 120.300 0.013 0.000 2.165 170 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 170 Y C 2.530 178.436 175.900 0.010 0.000 1.155 170 Y CA 0.710 58.816 58.100 0.011 0.000 1.164 170 Y CB -1.118 37.349 38.460 0.012 0.000 0.978 170 Y HN 0.089 nan 8.280 nan 0.000 0.513 171 A N 0.141 123.072 122.820 0.185 0.000 1.877 171 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 171 A C 2.246 179.874 177.584 0.073 0.000 1.186 171 A CA 1.659 53.759 52.037 0.104 0.000 0.620 171 A CB -0.845 18.197 19.000 0.070 0.000 0.822 171 A HN 0.285 nan 8.150 nan 0.000 0.443 172 I N 1.227 121.832 120.570 0.059 0.000 2.163 172 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 172 I C 2.842 178.975 176.117 0.027 0.000 1.085 172 I CA 2.193 63.511 61.300 0.030 0.000 1.347 172 I CB -1.548 36.463 38.000 0.017 0.000 1.044 172 I HN 0.515 nan 8.210 nan 0.000 0.408 173 S N 1.215 116.945 115.700 0.050 0.000 2.402 173 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 173 S C 2.199 176.820 174.600 0.035 0.000 1.021 173 S CA 0.798 59.022 58.200 0.041 0.000 0.974 173 S CB -0.588 62.649 63.200 0.063 0.000 0.800 173 S HN 0.393 nan 8.310 nan 0.000 0.484 174 A N 1.990 124.840 122.820 0.050 0.000 1.969 174 A HA 0.350 4.670 4.320 -0.000 0.000 0.218 174 A C 2.470 180.076 177.584 0.037 0.000 1.169 174 A CA 1.509 53.568 52.037 0.037 0.000 0.635 174 A CB -1.296 17.730 19.000 0.043 0.000 0.810 174 A HN 0.757 nan 8.150 nan 0.000 0.445 175 A N -0.152 122.693 122.820 0.042 0.000 1.873 175 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 175 A C 2.229 179.817 177.584 0.006 0.000 1.186 175 A CA 1.635 53.697 52.037 0.041 0.000 0.616 175 A CB -0.519 18.506 19.000 0.041 0.000 0.823 175 A HN 0.552 nan 8.150 nan 0.000 0.442 176 R N -0.007 120.487 120.500 -0.011 0.000 2.097 176 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 176 R C 2.036 178.332 176.300 -0.006 0.000 1.135 176 R CA 2.060 58.144 56.100 -0.026 0.000 0.934 176 R CB -0.428 29.855 30.300 -0.030 0.000 0.846 176 R HN 0.655 nan 8.270 nan 0.000 0.431 177 E N 0.043 120.246 120.200 0.004 0.000 2.171 177 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 177 E C 1.789 178.396 176.600 0.011 0.000 0.997 177 E CA 1.362 57.766 56.400 0.007 0.000 0.810 177 E CB -0.073 29.631 29.700 0.007 0.000 0.738 177 E HN 0.385 nan 8.360 nan 0.000 0.467 178 L N -0.894 120.338 121.223 0.016 0.000 2.592 178 L HA 0.152 4.492 4.340 -0.000 0.000 0.227 178 L C 1.220 178.099 176.870 0.015 0.000 1.127 178 L CA 0.353 55.205 54.840 0.020 0.000 0.884 178 L CB 0.468 42.548 42.059 0.035 0.000 1.065 178 L HN 0.235 nan 8.230 nan 0.000 0.457 179 G N 0.053 108.860 108.800 0.012 0.000 2.149 179 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 179 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 179 G C 0.492 175.400 174.900 0.013 0.000 1.018 179 G CA 0.385 45.496 45.100 0.019 0.000 0.728 179 G HN 0.349 nan 8.290 nan 0.000 0.508 180 M N 0.888 120.482 119.600 -0.010 0.000 2.412 180 M HA 0.178 4.658 4.480 -0.000 0.000 0.315 180 M C 2.267 178.521 176.300 -0.076 0.000 1.092 180 M CA 0.694 55.965 55.300 -0.048 0.000 0.974 180 M CB 0.622 33.178 32.600 -0.074 0.000 1.437 180 M HN 0.454 nan 8.290 nan 0.000 0.524 181 S N 0.381 116.030 115.700 -0.085 0.000 2.387 181 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 181 S C 1.545 175.969 174.600 -0.293 0.000 1.035 181 S CA 1.404 59.484 58.200 -0.200 0.000 1.014 181 S CB -0.626 62.407 63.200 -0.277 0.000 0.836 181 S HN 0.576 nan 8.310 nan 0.000 0.466 182 Y N 1.444 121.681 120.300 -0.105 0.000 2.516 182 Y HA 0.445 4.995 4.550 0.000 0.000 0.291 182 Y C 2.434 178.225 175.900 -0.181 0.000 1.131 182 Y CA 0.365 58.401 58.100 -0.106 0.000 1.281 182 Y CB -0.195 38.231 38.460 -0.058 0.000 1.013 182 Y HN 0.472 nan 8.280 nan 0.000 0.554 183 A N -1.269 121.476 122.820 -0.124 0.000 2.470 183 A HA 0.282 4.602 4.320 -0.000 0.000 0.251 183 A C 0.429 177.755 177.584 -0.430 0.000 1.245 183 A CA 0.040 51.934 52.037 -0.237 0.000 0.932 183 A CB -0.093 18.788 19.000 -0.198 0.000 1.037 183 A HN 0.062 nan 8.150 nan 0.000 0.522 184 T N 1.463 115.733 114.554 -0.474 0.000 2.786 184 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 184 T C -0.632 173.753 174.700 -0.525 0.000 0.992 184 T CA -0.355 61.527 62.100 -0.362 0.000 0.954 184 T CB 0.644 69.439 68.868 -0.120 0.000 0.934 184 T HN 0.444 nan 8.240 nan 0.000 0.440 185 H N 1.370 120.376 119.070 -0.107 0.000 2.771 185 H HA 0.602 5.158 4.556 -0.000 0.000 0.344 185 H C -0.494 174.816 175.328 -0.030 0.000 1.260 185 H CA -0.886 55.112 56.048 -0.083 0.000 1.276 185 H CB 1.810 31.445 29.762 -0.213 0.000 1.881 185 H HN 0.507 nan 8.280 nan 0.000 0.615 186 E N 0.146 120.455 120.200 0.181 0.000 2.260 186 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 186 E C -1.072 175.621 176.600 0.156 0.000 0.887 186 E CA -0.607 55.862 56.400 0.115 0.000 0.777 186 E CB 1.849 31.592 29.700 0.071 0.000 1.205 186 E HN 0.867 nan 8.360 nan 0.000 0.414 187 G N 1.406 110.289 108.800 0.139 0.000 2.706 187 G HA2 0.388 4.348 3.960 -0.000 0.000 0.307 187 G HA3 0.388 4.348 3.960 -0.000 0.000 0.307 187 G C -1.291 173.665 174.900 0.094 0.000 1.307 187 G CA -0.515 44.675 45.100 0.150 0.000 0.790 187 G HN 0.326 nan 8.290 nan 0.000 0.503 188 V N 0.675 120.646 119.914 0.095 0.000 2.407 188 V HA 0.382 4.502 4.120 -0.000 0.000 0.278 188 V C -0.795 175.377 176.094 0.130 0.000 1.037 188 V CA -0.483 61.870 62.300 0.088 0.000 0.900 188 V CB 0.971 32.832 31.823 0.063 0.000 0.983 188 V HN 0.612 nan 8.190 nan 0.000 0.459 189 Y N 5.063 125.379 120.300 0.027 0.000 2.326 189 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 189 Y C 0.127 176.078 175.900 0.085 0.000 1.023 189 Y CA -0.378 57.752 58.100 0.049 0.000 1.143 189 Y CB 1.187 39.656 38.460 0.015 0.000 1.183 189 Y HN 0.725 nan 8.280 nan 0.000 0.485 190 C N 7.830 126.909 119.300 -0.368 0.000 2.273 190 C HA 0.523 4.983 4.460 -0.000 0.000 0.328 190 C C -0.133 174.625 174.990 -0.386 0.000 1.275 190 C CA -0.846 58.038 59.018 -0.223 0.000 1.704 190 C CB -1.286 26.369 27.740 -0.142 0.000 2.326 190 C HN 1.003 nan 8.230 nan 0.000 0.517 191 C N 8.202 127.450 119.300 -0.086 0.000 2.307 191 C HA 0.803 5.263 4.460 -0.000 0.000 0.340 191 C C 0.246 175.256 174.990 0.035 0.000 1.275 191 C CA -0.129 58.912 59.018 0.038 0.000 1.811 191 C CB -0.782 27.071 27.740 0.188 0.000 2.372 191 C HN 0.922 nan 8.230 nan 0.000 0.531 192 V N 4.022 123.967 119.914 0.052 0.000 3.158 192 V HA 0.593 4.713 4.120 -0.000 0.000 0.315 192 V C 0.803 176.961 176.094 0.107 0.000 1.148 192 V CA -0.470 61.867 62.300 0.063 0.000 1.042 192 V CB 1.541 33.392 31.823 0.047 0.000 1.101 192 V HN 0.880 nan 8.190 nan 0.000 0.448 193 N N 0.664 119.422 118.700 0.097 0.000 2.106 193 N HA 0.263 5.003 4.740 -0.000 0.000 0.188 193 N C 0.935 176.556 175.510 0.185 0.000 1.029 193 N CA 1.846 54.972 53.050 0.127 0.000 0.848 193 N CB -0.170 38.372 38.487 0.092 0.000 1.007 193 N HN 1.664 nan 8.380 nan 0.000 0.423 194 G N -0.749 108.118 108.800 0.112 0.000 2.725 194 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 194 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 194 G C -2.063 172.847 174.900 0.017 0.000 1.357 194 G CA -0.118 45.002 45.100 0.034 0.000 0.866 194 G HN 0.271 nan 8.290 nan 0.000 0.548 195 P HA 0.159 nan 4.420 nan 0.000 0.255 195 P C 0.799 177.835 177.300 -0.440 0.000 1.248 195 P CA 0.895 63.735 63.100 -0.433 0.000 0.807 195 P CB 0.038 31.407 31.700 -0.552 0.000 1.150 196 S N 0.203 115.751 115.700 -0.253 0.000 2.548 196 S HA 0.318 4.788 4.470 -0.000 0.000 0.277 196 S C 0.085 174.600 174.600 -0.142 0.000 1.315 196 S CA -0.568 57.495 58.200 -0.229 0.000 1.050 196 S CB 0.007 63.147 63.200 -0.099 0.000 0.918 196 S HN -0.164 nan 8.310 nan 0.000 0.497 197 F N 2.230 122.144 119.950 -0.060 0.000 2.440 197 F HA 0.237 4.764 4.527 -0.000 0.000 0.323 197 F C 1.401 177.180 175.800 -0.035 0.000 1.192 197 F CA -1.059 56.912 58.000 -0.048 0.000 1.252 197 F CB 0.369 39.343 39.000 -0.045 0.000 1.214 197 F HN 0.641 nan 8.300 nan 0.000 0.578 198 E N -0.153 120.156 120.200 0.182 0.000 2.374 198 E HA 0.197 4.547 4.350 -0.000 0.000 0.260 198 E C -0.178 176.455 176.600 0.055 0.000 1.101 198 E CA -0.519 55.930 56.400 0.081 0.000 0.907 198 E CB 0.115 29.841 29.700 0.044 0.000 1.014 198 E HN 0.574 nan 8.360 nan 0.000 0.427 199 T N -1.567 113.007 114.554 0.033 0.000 2.813 199 T HA 0.145 4.495 4.350 -0.000 0.000 0.297 199 T C -1.832 172.871 174.700 0.006 0.000 1.036 199 T CA -1.400 60.712 62.100 0.020 0.000 1.044 199 T CB 0.623 69.499 68.868 0.014 0.000 0.993 199 T HN 0.167 nan 8.240 nan 0.000 0.535 200 P HA -0.004 nan 4.420 nan 0.000 0.217 200 P C 1.646 178.939 177.300 -0.011 0.000 1.150 200 P CA 1.323 64.416 63.100 -0.011 0.000 0.832 200 P CB -0.291 31.403 31.700 -0.011 0.000 0.787 201 A N -0.158 122.658 122.820 -0.006 0.000 1.972 201 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 201 A C 2.095 179.676 177.584 -0.006 0.000 1.169 201 A CA 1.630 53.664 52.037 -0.006 0.000 0.635 201 A CB -1.077 17.921 19.000 -0.003 0.000 0.810 201 A HN 0.193 nan 8.150 nan 0.000 0.446 202 E N -1.176 119.023 120.200 -0.002 0.000 2.112 202 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 202 E C 2.064 178.659 176.600 -0.009 0.000 0.979 202 E CA 0.916 57.316 56.400 -0.001 0.000 0.814 202 E CB -0.347 29.357 29.700 0.008 0.000 0.762 202 E HN 0.706 nan 8.360 nan 0.000 0.460 203 c N 1.665 120.257 118.600 -0.014 0.000 2.413 203 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 203 c C 2.305 176.376 174.090 -0.031 0.000 1.265 203 c CA 1.030 57.342 56.329 -0.028 0.000 1.752 203 c CB -0.542 41.948 42.510 -0.034 0.000 1.998 203 c HN 0.271 nan 8.230 nan 0.000 0.489 204 K N 0.458 120.843 120.400 -0.025 0.000 2.057 204 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 204 K C 1.845 178.432 176.600 -0.023 0.000 1.049 204 K CA 1.803 58.074 56.287 -0.026 0.000 0.931 204 K CB -0.251 32.237 32.500 -0.020 0.000 0.714 204 K HN 0.573 nan 8.250 nan 0.000 0.440 205 I N 0.701 121.261 120.570 -0.017 0.000 2.208 205 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 205 I C 1.999 178.106 176.117 -0.016 0.000 1.097 205 I CA 0.912 62.205 61.300 -0.013 0.000 1.363 205 I CB -0.224 37.772 38.000 -0.007 0.000 1.051 205 I HN 0.089 nan 8.210 nan 0.000 0.413 206 L N 0.480 121.690 121.223 -0.022 0.000 2.083 206 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 206 L C 2.587 179.435 176.870 -0.038 0.000 1.083 206 L CA 1.736 56.559 54.840 -0.029 0.000 0.752 206 L CB -0.744 41.292 42.059 -0.038 0.000 0.899 206 L HN 0.115 nan 8.230 nan 0.000 0.433 207 R N -1.169 119.306 120.500 -0.042 0.000 2.073 207 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 207 R C 2.233 178.510 176.300 -0.037 0.000 1.120 207 R CA 0.949 57.019 56.100 -0.050 0.000 0.967 207 R CB -0.402 29.865 30.300 -0.054 0.000 0.862 207 R HN 0.301 nan 8.270 nan 0.000 0.436 208 L N 0.254 121.460 121.223 -0.027 0.000 2.187 208 L HA -0.151 4.188 4.340 -0.000 0.000 0.213 208 L C 2.224 179.085 176.870 -0.014 0.000 1.100 208 L CA 1.202 56.031 54.840 -0.020 0.000 0.765 208 L CB -0.120 41.930 42.059 -0.014 0.000 0.904 208 L HN 0.235 nan 8.230 nan 0.000 0.437 209 M N -1.298 118.294 119.600 -0.013 0.000 2.595 209 M HA 0.096 4.576 4.480 -0.000 0.000 0.248 209 M C 1.176 177.474 176.300 -0.004 0.000 1.119 209 M CA 0.824 56.121 55.300 -0.004 0.000 1.079 209 M CB 0.255 32.856 32.600 0.001 0.000 1.472 209 M HN 0.354 nan 8.290 nan 0.000 0.501 210 G N 0.612 109.402 108.800 -0.016 0.000 2.142 210 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 210 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 210 G C -0.250 174.637 174.900 -0.021 0.000 1.015 210 G CA -0.071 45.018 45.100 -0.018 0.000 0.716 210 G HN 0.425 nan 8.290 nan 0.000 0.508 211 S N 0.157 115.836 115.700 -0.035 0.000 2.537 211 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 211 S C 0.712 175.266 174.600 -0.075 0.000 1.272 211 S CA -0.456 57.718 58.200 -0.044 0.000 1.050 211 S CB 1.671 64.834 63.200 -0.062 0.000 0.961 211 S HN 0.261 nan 8.310 nan 0.000 0.496 212 D N 1.009 121.376 120.400 -0.054 0.000 2.338 212 D HA 0.297 4.937 4.640 -0.000 0.000 0.208 212 D C 0.483 176.754 176.300 -0.049 0.000 0.997 212 D CA 0.536 54.471 54.000 -0.110 0.000 0.880 212 D CB 0.470 41.276 40.800 0.010 0.000 0.980 212 D HN 0.596 nan 8.370 nan 0.000 0.509 213 A N 0.237 123.060 122.820 0.006 0.000 2.606 213 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 213 A C -1.623 175.851 177.584 -0.183 0.000 1.082 213 A CA -0.571 51.468 52.037 0.004 0.000 0.685 213 A CB 2.251 21.352 19.000 0.168 0.000 1.284 213 A HN -0.072 nan 8.150 nan 0.000 0.408 214 V N 0.668 120.464 119.914 -0.198 0.000 2.638 214 V HA 0.909 5.029 4.120 -0.000 0.000 0.306 214 V C 0.100 176.054 176.094 -0.234 0.000 1.052 214 V CA 0.728 62.841 62.300 -0.313 0.000 0.885 214 V CB 1.648 33.376 31.823 -0.159 0.000 0.999 214 V HN 1.940 nan 8.190 nan 0.000 0.424 215 G N 4.619 113.210 108.800 -0.348 0.000 2.727 215 G HA2 0.551 4.511 3.960 -0.000 0.000 0.289 215 G HA3 0.551 4.511 3.960 -0.000 0.000 0.289 215 G C -0.690 174.336 174.900 0.210 0.000 1.418 215 G CA -0.741 44.419 45.100 0.099 0.000 0.818 215 G HN 0.711 nan 8.290 nan 0.000 0.486 216 M N 1.428 121.231 119.600 0.338 0.000 2.771 216 M HA 0.345 4.825 4.480 -0.000 0.000 0.341 216 M C 0.456 177.001 176.300 0.408 0.000 1.226 216 M CA -0.371 55.137 55.300 0.347 0.000 0.955 216 M CB 0.499 33.324 32.600 0.376 0.000 1.318 216 M HN 0.576 nan 8.290 nan 0.000 0.514 217 S N -2.486 113.456 115.700 0.405 0.000 3.003 217 S HA 0.596 5.066 4.470 -0.000 0.000 0.313 217 S C 0.590 175.254 174.600 0.107 0.000 1.230 217 S CA 0.288 58.636 58.200 0.247 0.000 0.977 217 S CB 1.361 64.710 63.200 0.249 0.000 1.340 217 S HN 0.265 nan 8.310 nan 0.000 0.608 218 T N 0.907 115.439 114.554 -0.037 0.000 12.278 218 T HA -0.345 4.005 4.350 -0.000 0.000 0.418 218 T C 1.724 176.376 174.700 -0.079 0.000 1.446 218 T CA 3.159 65.183 62.100 -0.127 0.000 2.394 218 T CB -2.190 66.469 68.868 -0.349 0.000 2.852 218 T HN 1.608 nan 8.240 nan 0.000 0.835 219 A N 2.277 125.045 122.820 -0.086 0.000 1.865 219 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 219 A C 0.467 177.954 177.584 -0.162 0.000 1.191 219 A CA 2.336 54.223 52.037 -0.251 0.000 0.623 219 A CB -1.570 17.132 19.000 -0.496 0.000 0.826 219 A HN 0.625 nan 8.150 nan 0.000 0.444 220 P HA -0.160 nan 4.420 nan 0.000 0.216 220 P C 0.934 178.196 177.300 -0.064 0.000 1.150 220 P CA 1.571 64.633 63.100 -0.063 0.000 0.837 220 P CB -0.127 31.543 31.700 -0.050 0.000 0.786 221 E N -0.243 119.910 120.200 -0.079 0.000 2.072 221 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 221 E C 2.158 178.715 176.600 -0.072 0.000 0.985 221 E CA 2.073 58.411 56.400 -0.103 0.000 0.801 221 E CB -0.678 28.941 29.700 -0.134 0.000 0.750 221 E HN 0.393 nan 8.360 nan 0.000 0.452 222 T N -0.963 113.574 114.554 -0.028 0.000 2.985 222 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 222 T C 1.927 176.615 174.700 -0.020 0.000 1.076 222 T CA 0.437 62.512 62.100 -0.040 0.000 1.135 222 T CB -0.246 68.588 68.868 -0.057 0.000 0.890 222 T HN 0.044 nan 8.240 nan 0.000 0.480 223 I N 0.998 121.594 120.570 0.043 0.000 2.179 223 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 223 I C 2.636 178.766 176.117 0.021 0.000 1.088 223 I CA 0.949 62.283 61.300 0.057 0.000 1.357 223 I CB -0.421 37.616 38.000 0.061 0.000 1.051 223 I HN 0.146 nan 8.210 nan 0.000 0.409 224 V N 1.013 120.916 119.914 -0.018 0.000 2.379 224 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 224 V C 2.714 178.825 176.094 0.027 0.000 1.044 224 V CA 1.823 64.109 62.300 -0.024 0.000 1.036 224 V CB -0.870 30.907 31.823 -0.076 0.000 0.664 224 V HN 0.461 nan 8.190 nan 0.000 0.453 225 A N 0.191 123.005 122.820 -0.011 0.000 1.877 225 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 225 A C 2.226 179.819 177.584 0.015 0.000 1.186 225 A CA 2.331 54.368 52.037 0.000 0.000 0.620 225 A CB -0.538 18.445 19.000 -0.028 0.000 0.822 225 A HN 0.447 nan 8.150 nan 0.000 0.443 226 K N -0.384 120.010 120.400 -0.009 0.000 2.063 226 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 226 K C 2.029 178.641 176.600 0.020 0.000 1.048 226 K CA 2.039 58.313 56.287 -0.021 0.000 0.928 226 K CB -0.587 31.881 32.500 -0.053 0.000 0.713 226 K HN 0.718 nan 8.250 nan 0.000 0.442 227 H N -0.987 118.059 119.070 -0.041 0.000 2.387 227 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 227 H C 1.116 176.421 175.328 -0.038 0.000 1.090 227 H CA 1.658 57.681 56.048 -0.040 0.000 1.332 227 H CB -0.095 29.640 29.762 -0.045 0.000 1.386 227 H HN 0.314 nan 8.280 nan 0.000 0.516 228 G N -0.842 108.004 108.800 0.076 0.000 3.279 228 G HA2 0.198 4.158 3.960 -0.000 0.000 0.230 228 G HA3 0.198 4.158 3.960 -0.000 0.000 0.230 228 G C 1.073 175.975 174.900 0.002 0.000 1.230 228 G CA 0.337 45.464 45.100 0.045 0.000 0.891 228 G HN 0.670 nan 8.290 nan 0.000 0.518 229 G N -0.343 108.432 108.800 -0.041 0.000 2.166 229 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 229 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 229 G C 0.424 175.321 174.900 -0.005 0.000 0.986 229 G CA 0.648 45.729 45.100 -0.031 0.000 0.683 229 G HN 0.492 nan 8.290 nan 0.000 0.527 230 M N -0.541 119.063 119.600 0.007 0.000 2.409 230 M HA 0.535 5.015 4.480 -0.000 0.000 0.329 230 M C 0.810 177.108 176.300 -0.004 0.000 1.180 230 M CA -0.588 54.722 55.300 0.018 0.000 1.053 230 M CB 1.268 33.897 32.600 0.049 0.000 1.586 230 M HN 0.099 nan 8.290 nan 0.000 0.461 231 R N 0.429 120.931 120.500 0.004 0.000 2.349 231 R HA 0.525 4.865 4.340 -0.000 0.000 0.299 231 R C -1.278 175.019 176.300 -0.004 0.000 1.027 231 R CA -0.489 55.604 56.100 -0.011 0.000 0.958 231 R CB 0.828 31.130 30.300 0.002 0.000 1.047 231 R HN 0.696 nan 8.270 nan 0.000 0.468 232 C N 3.250 122.526 119.300 -0.040 0.000 2.493 232 C HA 0.664 5.124 4.460 -0.000 0.000 0.326 232 C C -0.842 174.190 174.990 0.070 0.000 1.200 232 C CA -0.907 58.100 59.018 -0.018 0.000 1.739 232 C CB 1.033 28.697 27.740 -0.127 0.000 2.300 232 C HN 0.673 nan 8.230 nan 0.000 0.500 233 L N 2.341 123.640 121.223 0.126 0.000 2.436 233 L HA 0.876 5.216 4.340 -0.000 0.000 0.268 233 L C -0.572 176.390 176.870 0.154 0.000 0.974 233 L CA -0.201 54.737 54.840 0.164 0.000 0.826 233 L CB 1.468 43.588 42.059 0.100 0.000 1.291 233 L HN 0.927 nan 8.230 nan 0.000 0.406 234 A N 4.370 127.277 122.820 0.146 0.000 2.422 234 A HA 0.868 5.188 4.320 -0.000 0.000 0.302 234 A C -1.713 175.833 177.584 -0.064 0.000 1.041 234 A CA -0.539 51.516 52.037 0.030 0.000 0.708 234 A CB 1.917 20.943 19.000 0.043 0.000 1.257 234 A HN 0.598 nan 8.150 nan 0.000 0.414 235 V N 1.817 121.674 119.914 -0.095 0.000 2.525 235 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 235 V C -0.022 175.993 176.094 -0.132 0.000 1.034 235 V CA -0.549 61.674 62.300 -0.128 0.000 0.863 235 V CB 1.844 33.544 31.823 -0.205 0.000 0.999 235 V HN 0.884 nan 8.190 nan 0.000 0.423 236 S N 5.369 121.037 115.700 -0.054 0.000 2.508 236 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 236 S C -0.449 174.192 174.600 0.067 0.000 1.192 236 S CA -0.498 57.719 58.200 0.028 0.000 1.070 236 S CB 1.545 64.841 63.200 0.162 0.000 1.004 236 S HN 0.651 nan 8.310 nan 0.000 0.493 237 L N 4.598 125.879 121.223 0.096 0.000 2.265 237 L HA 0.391 4.731 4.340 -0.000 0.000 0.288 237 L C -0.833 176.161 176.870 0.206 0.000 1.058 237 L CA -0.457 54.526 54.840 0.239 0.000 0.809 237 L CB 0.277 42.464 42.059 0.214 0.000 1.179 237 L HN 0.578 nan 8.230 nan 0.000 0.429 238 I N 5.820 126.515 120.570 0.209 0.000 2.357 238 I HA -0.021 4.149 4.170 -0.000 0.000 0.300 238 I C 1.722 177.913 176.117 0.123 0.000 1.159 238 I CA 0.186 61.578 61.300 0.154 0.000 1.339 238 I CB 0.375 38.460 38.000 0.140 0.000 1.458 238 I HN 0.726 nan 8.210 nan 0.000 0.577 239 S N 5.106 120.871 115.700 0.108 0.000 2.428 239 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 239 S C 0.683 175.310 174.600 0.046 0.000 1.014 239 S CA 0.192 58.440 58.200 0.081 0.000 0.957 239 S CB -0.053 63.197 63.200 0.083 0.000 0.784 239 S HN 0.791 nan 8.310 nan 0.000 0.499 240 N N -0.847 117.870 118.700 0.027 0.000 2.825 240 N HA 0.485 5.225 4.740 -0.000 0.000 0.253 240 N C -2.015 173.493 175.510 -0.004 0.000 1.426 240 N CA -0.734 52.312 53.050 -0.007 0.000 0.851 240 N CB 1.791 40.242 38.487 -0.060 0.000 1.470 240 N HN 0.029 nan 8.380 nan 0.000 0.517 241 V N 0.832 120.735 119.914 -0.017 0.000 2.789 241 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 241 V C -0.127 175.937 176.094 -0.050 0.000 1.073 241 V CA -0.786 61.506 62.300 -0.014 0.000 0.921 241 V CB 1.925 33.758 31.823 0.016 0.000 1.009 241 V HN 0.598 nan 8.190 nan 0.000 0.426 242 I N 3.344 123.875 120.570 -0.065 0.000 2.365 242 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 242 I C 0.872 176.952 176.117 -0.061 0.000 1.004 242 I CA -0.130 61.125 61.300 -0.076 0.000 1.311 242 I CB 1.588 39.534 38.000 -0.091 0.000 1.401 242 I HN 0.775 nan 8.210 nan 0.000 0.491 243 A N 4.029 126.818 122.820 -0.052 0.000 2.346 243 A HA 0.181 4.501 4.320 -0.000 0.000 0.255 243 A C 1.449 179.006 177.584 -0.046 0.000 1.113 243 A CA 0.278 52.289 52.037 -0.043 0.000 0.798 243 A CB 0.151 19.131 19.000 -0.034 0.000 1.073 243 A HN 0.881 nan 8.150 nan 0.000 0.502 244 S N 0.695 116.370 115.700 -0.041 0.000 2.387 244 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 244 S C 1.307 175.885 174.600 -0.037 0.000 1.035 244 S CA 1.536 59.712 58.200 -0.041 0.000 1.014 244 S CB -0.698 62.482 63.200 -0.034 0.000 0.836 244 S HN 0.947 nan 8.310 nan 0.000 0.466 245 N N 0.919 119.600 118.700 -0.032 0.000 2.521 245 N HA -0.037 4.702 4.740 -0.000 0.000 0.188 245 N C 0.310 175.802 175.510 -0.030 0.000 1.146 245 N CA 0.640 53.674 53.050 -0.027 0.000 0.893 245 N CB -1.074 37.399 38.487 -0.022 0.000 0.975 245 N HN 0.493 nan 8.380 nan 0.000 0.451 246 c N 0.646 119.224 118.600 -0.038 0.000 4.619 246 c HA -0.124 4.446 4.570 -0.000 0.000 0.304 246 c C -0.082 173.983 174.090 -0.041 0.000 1.281 246 c CA 0.092 56.395 56.329 -0.042 0.000 2.101 246 c CB -2.400 40.088 42.510 -0.037 0.000 1.221 246 c HN 0.601 nan 8.230 nan 0.000 0.760 261 G N -0.044 108.783 108.800 0.045 0.000 2.442 261 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 261 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 261 G C 1.147 176.082 174.900 0.058 0.000 1.141 261 G CA 1.635 46.770 45.100 0.057 0.000 0.763 261 G HN 0.449 nan 8.290 nan 0.000 0.554 262 E N 0.629 120.856 120.200 0.045 0.000 2.106 262 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 262 E C 2.473 179.102 176.600 0.047 0.000 0.984 262 E CA 0.810 57.236 56.400 0.043 0.000 0.806 262 E CB -0.113 29.607 29.700 0.032 0.000 0.750 262 E HN 0.613 nan 8.360 nan 0.000 0.458 263 E N 0.496 120.721 120.200 0.042 0.000 2.107 263 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 263 E C 2.012 178.651 176.600 0.064 0.000 0.982 263 E CA 0.926 57.348 56.400 0.037 0.000 0.809 263 E CB -0.085 29.624 29.700 0.015 0.000 0.756 263 E HN 0.190 nan 8.360 nan 0.000 0.459 264 A N 0.977 123.848 122.820 0.085 0.000 1.883 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 264 A C 2.284 179.992 177.584 0.206 0.000 1.186 264 A CA 1.979 54.116 52.037 0.168 0.000 0.624 264 A CB -0.938 18.165 19.000 0.172 0.000 0.822 264 A HN 0.263 nan 8.150 nan 0.000 0.444 265 S N -0.267 115.509 115.700 0.127 0.000 2.365 265 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 265 S C 2.182 176.839 174.600 0.096 0.000 1.039 265 S CA 1.964 60.223 58.200 0.098 0.000 1.033 265 S CB -0.597 62.643 63.200 0.067 0.000 0.887 265 S HN 0.926 nan 8.310 nan 0.000 0.447 266 A N 1.746 124.618 122.820 0.087 0.000 1.858 266 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 266 A C 2.320 179.967 177.584 0.105 0.000 1.190 266 A CA 1.539 53.621 52.037 0.074 0.000 0.617 266 A CB -0.786 18.246 19.000 0.053 0.000 0.827 266 A HN 0.629 nan 8.150 nan 0.000 0.443 267 R N -1.869 118.720 120.500 0.148 0.000 2.083 267 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 267 R C 2.248 178.751 176.300 0.338 0.000 1.137 267 R CA 1.869 58.099 56.100 0.217 0.000 0.951 267 R CB -0.382 30.015 30.300 0.162 0.000 0.851 267 R HN 0.570 nan 8.270 nan 0.000 0.434 268 M N 0.223 120.034 119.600 0.352 0.000 2.117 268 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 268 M C 1.884 178.193 176.300 0.016 0.000 1.065 268 M CA 1.820 57.142 55.300 0.036 0.000 1.114 268 M CB -0.238 32.289 32.600 -0.122 0.000 1.361 268 M HN -0.016 nan 8.290 nan 0.000 0.408 269 T N 0.568 115.152 114.554 0.050 0.000 2.684 269 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 269 T C 1.801 176.521 174.700 0.033 0.000 1.036 269 T CA 1.720 63.838 62.100 0.030 0.000 1.148 269 T CB -0.706 68.183 68.868 0.035 0.000 0.863 269 T HN 0.566 nan 8.240 nan 0.000 0.436 270 A N 1.164 124.018 122.820 0.056 0.000 1.877 270 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 270 A C 2.260 179.871 177.584 0.047 0.000 1.186 270 A CA 1.447 53.513 52.037 0.049 0.000 0.620 270 A CB -0.896 18.140 19.000 0.060 0.000 0.822 270 A HN 0.415 nan 8.150 nan 0.000 0.443 271 L N 0.005 121.270 121.223 0.070 0.000 2.012 271 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 271 L C 2.402 179.283 176.870 0.017 0.000 1.073 271 L CA 2.082 56.956 54.840 0.057 0.000 0.748 271 L CB -0.493 41.615 42.059 0.080 0.000 0.891 271 L HN 0.163 nan 8.230 nan 0.000 0.431 272 V N -0.343 119.569 119.914 -0.004 0.000 2.343 272 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 272 V C 2.598 178.693 176.094 0.001 0.000 1.051 272 V CA 2.071 64.367 62.300 -0.008 0.000 1.036 272 V CB -0.706 31.107 31.823 -0.017 0.000 0.654 272 V HN 0.458 nan 8.190 nan 0.000 0.451 273 K N -0.335 120.066 120.400 0.003 0.000 2.002 273 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 273 K C 2.208 178.802 176.600 -0.010 0.000 1.048 273 K CA 1.481 57.766 56.287 -0.002 0.000 0.930 273 K CB -0.364 32.137 32.500 0.002 0.000 0.714 273 K HN 0.325 nan 8.250 nan 0.000 0.438 274 L N 1.186 122.406 121.223 -0.005 0.000 2.083 274 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 274 L C 2.139 178.986 176.870 -0.038 0.000 1.083 274 L CA 1.060 55.889 54.840 -0.018 0.000 0.752 274 L CB -0.099 41.958 42.059 -0.004 0.000 0.899 274 L HN 0.030 nan 8.230 nan 0.000 0.433 275 V N 0.203 120.107 119.914 -0.016 0.000 2.427 275 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 275 V C 2.310 178.379 176.094 -0.042 0.000 1.051 275 V CA 1.728 64.021 62.300 -0.011 0.000 1.048 275 V CB -0.285 31.565 31.823 0.046 0.000 0.666 275 V HN 0.377 nan 8.190 nan 0.000 0.456 276 I N -0.048 120.507 120.570 -0.025 0.000 2.394 276 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 276 I C 2.562 178.643 176.117 -0.061 0.000 1.136 276 I CA 1.571 62.855 61.300 -0.027 0.000 1.425 276 I CB -0.344 37.648 38.000 -0.013 0.000 1.079 276 I HN 0.448 nan 8.210 nan 0.000 0.425 277 E N 1.825 121.981 120.200 -0.073 0.000 2.051 277 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 277 E C 2.066 178.577 176.600 -0.148 0.000 0.991 277 E CA 1.399 57.748 56.400 -0.086 0.000 0.799 277 E CB 0.114 29.772 29.700 -0.070 0.000 0.748 277 E HN 0.360 nan 8.360 nan 0.000 0.449 278 K N 0.241 120.497 120.400 -0.240 0.000 2.209 278 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 278 K C 2.045 178.327 176.600 -0.528 0.000 1.048 278 K CA 1.061 57.074 56.287 -0.457 0.000 0.940 278 K CB -0.030 32.027 32.500 -0.737 0.000 0.729 278 K HN 0.254 nan 8.250 nan 0.000 0.451 279 I N 0.278 120.659 120.570 -0.315 0.000 2.353 279 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 279 I C 2.466 178.555 176.117 -0.047 0.000 1.119 279 I CA 0.828 62.071 61.300 -0.095 0.000 1.417 279 I CB -0.176 37.837 38.000 0.021 0.000 1.078 279 I HN 0.140 nan 8.210 nan 0.000 0.421 280 R N 1.386 121.848 120.500 -0.064 0.000 2.200 280 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 280 R C 1.167 177.448 176.300 -0.033 0.000 1.127 280 R CA 1.037 57.115 56.100 -0.037 0.000 0.989 280 R CB -0.167 30.109 30.300 -0.040 0.000 0.869 280 R HN 0.382 nan 8.270 nan 0.000 0.459 281 G N 0.000 108.766 108.800 -0.056 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925