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 3mk6_1_D DATA FIRST_RESID 11 DATA SEQUENCE SPWFGMDIGG TLVKLSYFEP IDITAEEEQE EVESLKSIRK YLTSNXXXXX DATA SEQUENCE XGIRDVHLEL KDLTLFGRRG NLHFIRFPTQ DLPTFIQMGR DKNFSTLXXX DATA SEQUENCE XCATGGGAYK FEKDFRTIGN LHLHKLDELD CLVKGLLYID SVSFNGQAEC DATA SEQUENCE YYFANASEPE RCQKMPFNLD DPYPLLVVNI GSGVSILAVH SKDNYKRVTG DATA SEQUENCE TSLGGGTFLG LCSLLTGCES FEEALEMASK GDSTQADKLV RDIYGGDYER DATA SEQUENCE FGLPGWAVAS SFGNMIYKEK RESVSKEDLA RATLVTITNN IGSVARMCAV DATA SEQUENCE NEKINRVVFV GNFLRVNTLS MKLLAYALDY WSKGQLKALF LEHEGYFGAV DATA SEQUENCE GALLG 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.455 174.600 -0.241 0.000 1.055 11 S CA 0.000 58.074 58.200 -0.210 0.000 1.107 11 S CB 0.000 63.040 63.200 -0.267 0.000 0.593 12 P HA 0.475 nan 4.420 nan 0.000 0.282 12 P C -0.908 175.957 177.300 -0.723 0.000 1.287 12 P CA -0.501 62.095 63.100 -0.841 0.000 0.792 12 P CB 0.374 31.456 31.700 -1.029 0.000 1.163 13 W N 0.214 121.250 121.300 -0.441 0.000 2.335 13 W HA 0.407 5.067 4.660 0.000 0.000 0.307 13 W C -0.791 175.552 176.519 -0.293 0.000 1.117 13 W CA 0.024 57.233 57.345 -0.227 0.000 1.228 13 W CB -0.327 29.176 29.460 0.073 0.000 1.240 13 W HN 0.160 nan 8.180 nan 0.000 0.468 14 F N 1.080 121.270 119.950 0.401 0.000 2.563 14 F HA 0.707 5.234 4.527 0.000 0.000 0.316 14 F C 0.735 176.695 175.800 0.267 0.000 1.076 14 F CA -1.285 56.917 58.000 0.337 0.000 0.921 14 F CB 1.947 41.155 39.000 0.346 0.000 1.209 14 F HN 0.283 nan 8.300 nan 0.000 0.462 15 G N 2.614 111.668 108.800 0.424 0.000 2.530 15 G HA2 0.658 4.618 3.960 0.000 0.000 0.316 15 G HA3 0.658 4.618 3.960 0.000 0.000 0.316 15 G C -1.317 173.727 174.900 0.240 0.000 1.298 15 G CA -0.838 44.431 45.100 0.283 0.000 0.948 15 G HN 0.669 nan 8.290 nan 0.000 0.486 16 M N 1.377 121.076 119.600 0.165 0.000 2.464 16 M HA 0.689 5.169 4.480 0.000 0.000 0.308 16 M C -2.090 174.224 176.300 0.023 0.000 1.127 16 M CA -0.913 54.436 55.300 0.082 0.000 0.913 16 M CB 3.085 35.702 32.600 0.029 0.000 1.689 16 M HN 0.312 nan 8.290 nan 0.000 0.445 17 D N 3.925 124.313 120.400 -0.020 0.000 2.454 17 D HA 0.456 5.097 4.640 0.000 0.000 0.247 17 D C -1.382 174.847 176.300 -0.120 0.000 1.129 17 D CA -0.261 53.710 54.000 -0.048 0.000 0.877 17 D CB 0.844 41.631 40.800 -0.022 0.000 1.082 17 D HN 0.749 nan 8.370 nan 0.000 0.537 18 I N 3.319 123.814 120.570 -0.124 0.000 2.301 18 I HA 0.395 4.565 4.170 0.000 0.000 0.292 18 I C 1.333 177.383 176.117 -0.111 0.000 1.046 18 I CA -0.540 60.663 61.300 -0.162 0.000 1.282 18 I CB 1.398 39.302 38.000 -0.161 0.000 1.409 18 I HN 0.293 nan 8.210 nan 0.000 0.484 19 G N 3.458 112.185 108.800 -0.123 0.000 2.537 19 G HA2 0.376 4.337 3.960 0.000 0.000 0.297 19 G HA3 0.376 4.337 3.960 0.000 0.000 0.297 19 G C 1.008 175.882 174.900 -0.044 0.000 1.310 19 G CA -0.154 44.900 45.100 -0.076 0.000 1.027 19 G HN 0.703 nan 8.290 nan 0.000 0.505 20 G N -1.553 107.237 108.800 -0.017 0.000 2.422 20 G HA2 0.009 3.969 3.960 0.000 0.000 0.218 20 G HA3 0.009 3.969 3.960 0.000 0.000 0.218 20 G C 1.294 176.197 174.900 0.006 0.000 1.140 20 G CA 1.882 46.989 45.100 0.010 0.000 0.775 20 G HN 0.607 nan 8.290 nan 0.000 0.545 21 T N -0.818 113.726 114.554 -0.017 0.000 3.058 21 T HA 0.376 4.726 4.350 0.000 0.000 0.247 21 T C 0.526 175.196 174.700 -0.051 0.000 0.987 21 T CA -0.170 61.922 62.100 -0.014 0.000 1.062 21 T CB 0.404 69.270 68.868 -0.003 0.000 1.048 21 T HN -0.017 nan 8.240 nan 0.000 0.468 22 L N 2.000 123.165 121.223 -0.095 0.000 2.346 22 L HA 0.636 4.976 4.340 0.000 0.000 0.274 22 L C -1.095 175.611 176.870 -0.274 0.000 1.007 22 L CA -1.053 53.685 54.840 -0.169 0.000 0.818 22 L CB 2.501 44.479 42.059 -0.135 0.000 1.284 22 L HN -0.047 nan 8.230 nan 0.000 0.424 23 V N 2.667 122.282 119.914 -0.498 0.000 2.472 23 V HA 0.366 4.486 4.120 0.000 0.000 0.290 23 V C -0.335 175.435 176.094 -0.540 0.000 1.037 23 V CA -0.753 61.162 62.300 -0.641 0.000 0.908 23 V CB 1.627 32.763 31.823 -1.145 0.000 0.985 23 V HN 0.561 nan 8.190 nan 0.000 0.454 24 K N 4.216 124.439 120.400 -0.295 0.000 2.265 24 K HA 0.684 5.005 4.320 0.000 0.000 0.267 24 K C -1.030 175.613 176.600 0.071 0.000 0.994 24 K CA -0.263 55.977 56.287 -0.079 0.000 0.860 24 K CB 1.555 33.948 32.500 -0.179 0.000 1.099 24 K HN 0.524 nan 8.250 nan 0.000 0.448 25 L N 1.372 122.742 121.223 0.244 0.000 2.362 25 L HA 0.596 4.936 4.340 0.000 0.000 0.275 25 L C -0.791 176.288 176.870 0.348 0.000 0.998 25 L CA -0.084 54.908 54.840 0.255 0.000 0.820 25 L CB 2.114 44.299 42.059 0.211 0.000 1.270 25 L HN 0.551 nan 8.230 nan 0.000 0.415 26 S N 3.740 119.621 115.700 0.301 0.000 2.472 26 S HA 0.767 5.237 4.470 0.000 0.000 0.303 26 S C -1.281 173.482 174.600 0.272 0.000 1.099 26 S CA -0.359 57.901 58.200 0.101 0.000 1.077 26 S CB 0.604 63.848 63.200 0.073 0.000 1.031 26 S HN 0.583 nan 8.310 nan 0.000 0.487 27 Y N 1.893 122.229 120.300 0.061 0.000 2.534 27 Y HA 0.745 5.295 4.550 0.000 0.000 0.345 27 Y C -1.511 174.453 175.900 0.106 0.000 1.031 27 Y CA -1.607 56.577 58.100 0.139 0.000 1.022 27 Y CB 0.715 39.321 38.460 0.243 0.000 1.292 27 Y HN 0.507 nan 8.280 nan 0.000 0.459 28 F N 3.330 123.312 119.950 0.053 0.000 2.404 28 F HA 0.377 4.904 4.527 0.000 0.000 0.354 28 F C -0.036 175.750 175.800 -0.022 0.000 1.122 28 F CA -0.542 57.464 58.000 0.010 0.000 1.080 28 F CB 1.048 40.133 39.000 0.141 0.000 1.131 28 F HN 0.754 nan 8.300 nan 0.000 0.471 29 E N 8.594 128.519 120.200 -0.459 0.000 2.035 29 E HA 0.309 4.659 4.350 0.000 0.000 0.271 29 E C -2.606 173.656 176.600 -0.563 0.000 0.953 29 E CA -2.385 53.817 56.400 -0.330 0.000 0.777 29 E CB 0.887 30.551 29.700 -0.060 0.000 1.104 29 E HN 0.310 nan 8.360 nan 0.000 0.408 30 P HA -0.024 nan 4.420 nan 0.000 0.268 30 P C 0.232 177.428 177.300 -0.174 0.000 1.205 30 P CA -0.202 62.742 63.100 -0.259 0.000 0.771 30 P CB 0.697 32.305 31.700 -0.153 0.000 0.858 31 I N 1.126 121.630 120.570 -0.110 0.000 2.729 31 I HA 0.050 4.220 4.170 0.000 0.000 0.256 31 I C 0.486 176.588 176.117 -0.025 0.000 1.115 31 I CA 1.106 62.366 61.300 -0.065 0.000 1.446 31 I CB -0.836 37.133 38.000 -0.051 0.000 1.176 31 I HN 0.240 nan 8.210 nan 0.000 0.446 32 D N 1.881 122.280 120.400 -0.001 0.000 2.631 32 D HA 0.307 4.947 4.640 0.000 0.000 0.227 32 D C 0.041 176.343 176.300 0.004 0.000 1.146 32 D CA 0.119 54.124 54.000 0.009 0.000 1.009 32 D CB -0.089 40.727 40.800 0.025 0.000 1.057 32 D HN 0.089 nan 8.370 nan 0.000 0.509 33 I N 0.794 121.359 120.570 -0.008 0.000 2.365 33 I HA 0.138 4.308 4.170 0.000 0.000 0.291 33 I C 1.677 177.792 176.117 -0.003 0.000 1.004 33 I CA -0.125 61.168 61.300 -0.012 0.000 1.311 33 I CB 1.618 39.603 38.000 -0.025 0.000 1.401 33 I HN 0.162 nan 8.210 nan 0.000 0.491 34 T N 1.311 115.866 114.554 0.001 0.000 2.987 34 T HA 0.337 4.687 4.350 0.000 0.000 0.248 34 T C 0.657 175.360 174.700 0.004 0.000 0.997 34 T CA -0.056 62.047 62.100 0.005 0.000 1.013 34 T CB 0.292 69.167 68.868 0.010 0.000 1.077 34 T HN 0.535 nan 8.240 nan 0.000 0.483 35 A N 1.263 124.084 122.820 0.002 0.000 2.310 35 A HA 0.734 5.054 4.320 0.000 0.000 0.299 35 A C 1.444 179.030 177.584 0.002 0.000 1.147 35 A CA 0.208 52.248 52.037 0.004 0.000 0.818 35 A CB 0.406 19.410 19.000 0.005 0.000 1.096 35 A HN 0.477 nan 8.150 nan 0.000 0.495 36 E N 1.013 121.215 120.200 0.005 0.000 2.106 36 E HA -0.075 4.275 4.350 0.000 0.000 0.192 36 E C 1.904 178.509 176.600 0.009 0.000 0.984 36 E CA 2.219 58.622 56.400 0.006 0.000 0.806 36 E CB -1.207 28.496 29.700 0.006 0.000 0.750 36 E HN 1.096 nan 8.360 nan 0.000 0.458 37 E N 0.476 120.683 120.200 0.012 0.000 2.118 37 E HA -0.225 4.126 4.350 0.000 0.000 0.195 37 E C 1.870 178.483 176.600 0.022 0.000 0.992 37 E CA 1.610 58.022 56.400 0.020 0.000 0.804 37 E CB -0.549 29.165 29.700 0.023 0.000 0.741 37 E HN 0.778 nan 8.360 nan 0.000 0.458 38 E N -1.023 119.178 120.200 0.002 0.000 2.158 38 E HA -0.156 4.194 4.350 0.000 0.000 0.191 38 E C 2.380 178.968 176.600 -0.020 0.000 0.982 38 E CA 0.973 57.360 56.400 -0.022 0.000 0.823 38 E CB 0.090 29.766 29.700 -0.041 0.000 0.766 38 E HN 0.422 nan 8.360 nan 0.000 0.468 39 Q N 0.809 120.604 119.800 -0.008 0.000 2.119 39 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 39 Q C 1.959 177.965 176.000 0.009 0.000 0.972 39 Q CA 2.327 58.127 55.803 -0.005 0.000 0.847 39 Q CB -0.317 28.419 28.738 -0.002 0.000 0.903 39 Q HN 0.387 nan 8.270 nan 0.000 0.433 40 E N 0.175 120.387 120.200 0.020 0.000 2.077 40 E HA -0.181 4.169 4.350 0.000 0.000 0.193 40 E C 1.940 178.587 176.600 0.078 0.000 0.989 40 E CA 1.945 58.367 56.400 0.036 0.000 0.800 40 E CB -1.459 28.260 29.700 0.031 0.000 0.746 40 E HN 0.755 nan 8.360 nan 0.000 0.452 41 E N 0.213 120.473 120.200 0.100 0.000 2.085 41 E HA -0.084 4.266 4.350 0.000 0.000 0.194 41 E C 2.431 179.076 176.600 0.075 0.000 0.994 41 E CA 1.527 58.028 56.400 0.168 0.000 0.801 41 E CB -1.103 28.617 29.700 0.034 0.000 0.743 41 E HN 0.435 nan 8.360 nan 0.000 0.453 42 V N 1.288 121.205 119.914 0.006 0.000 2.307 42 V HA -0.244 3.877 4.120 0.000 0.000 0.245 42 V C 2.428 178.531 176.094 0.015 0.000 1.045 42 V CA 2.203 64.494 62.300 -0.015 0.000 1.024 42 V CB -0.495 31.308 31.823 -0.033 0.000 0.651 42 V HN 0.627 nan 8.190 nan 0.000 0.449 43 E N -0.058 120.157 120.200 0.026 0.000 2.153 43 E HA -0.167 4.184 4.350 0.000 0.000 0.194 43 E C 2.375 178.999 176.600 0.041 0.000 0.988 43 E CA 1.437 57.853 56.400 0.027 0.000 0.811 43 E CB -0.205 29.507 29.700 0.019 0.000 0.746 43 E HN 0.481 nan 8.360 nan 0.000 0.466 44 S N 0.882 116.629 115.700 0.079 0.000 2.368 44 S HA -0.111 4.359 4.470 0.000 0.000 0.225 44 S C 1.974 176.649 174.600 0.126 0.000 1.030 44 S CA 0.769 59.032 58.200 0.105 0.000 0.999 44 S CB -0.158 63.157 63.200 0.190 0.000 0.844 44 S HN 0.189 nan 8.310 nan 0.000 0.459 45 L N 1.239 122.537 121.223 0.125 0.000 2.042 45 L HA -0.160 4.180 4.340 0.000 0.000 0.210 45 L C 2.540 179.390 176.870 -0.033 0.000 1.076 45 L CA 1.374 56.217 54.840 0.005 0.000 0.749 45 L CB -0.439 41.556 42.059 -0.106 0.000 0.893 45 L HN 0.280 nan 8.230 nan 0.000 0.432 46 K N -0.152 120.249 120.400 0.001 0.000 2.057 46 K HA -0.166 4.154 4.320 0.000 0.000 0.207 46 K C 2.242 178.860 176.600 0.029 0.000 1.049 46 K CA 1.735 58.031 56.287 0.015 0.000 0.931 46 K CB 0.015 32.527 32.500 0.019 0.000 0.714 46 K HN 0.119 nan 8.250 nan 0.000 0.440 47 S N 0.856 116.574 115.700 0.029 0.000 2.368 47 S HA -0.112 4.359 4.470 0.000 0.000 0.225 47 S C 1.868 176.499 174.600 0.052 0.000 1.030 47 S CA 1.364 59.584 58.200 0.034 0.000 0.999 47 S CB -0.235 62.972 63.200 0.012 0.000 0.844 47 S HN 0.267 nan 8.310 nan 0.000 0.459 48 I N 1.220 121.813 120.570 0.038 0.000 2.179 48 I HA -0.209 3.962 4.170 0.000 0.000 0.242 48 I C 2.696 178.839 176.117 0.044 0.000 1.088 48 I CA 1.293 62.623 61.300 0.049 0.000 1.357 48 I CB -0.295 37.750 38.000 0.074 0.000 1.051 48 I HN 0.223 nan 8.210 nan 0.000 0.409 49 R N 1.633 122.140 120.500 0.013 0.000 2.083 49 R HA -0.216 4.125 4.340 0.000 0.000 0.237 49 R C 2.238 178.570 176.300 0.054 0.000 1.137 49 R CA 1.761 57.882 56.100 0.036 0.000 0.951 49 R CB -0.144 30.213 30.300 0.095 0.000 0.851 49 R HN 0.251 nan 8.270 nan 0.000 0.434 50 K N -0.667 119.771 120.400 0.064 0.000 2.063 50 K HA -0.228 4.093 4.320 0.000 0.000 0.208 50 K C 2.076 178.708 176.600 0.054 0.000 1.048 50 K CA 1.808 58.129 56.287 0.058 0.000 0.928 50 K CB -0.404 32.131 32.500 0.059 0.000 0.713 50 K HN 0.274 nan 8.250 nan 0.000 0.442 51 Y N 1.647 121.934 120.300 -0.022 0.000 2.133 51 Y HA -0.154 4.396 4.550 0.000 0.000 0.287 51 Y C 1.840 177.716 175.900 -0.039 0.000 1.134 51 Y CA 1.333 59.416 58.100 -0.028 0.000 1.133 51 Y CB -0.205 38.231 38.460 -0.039 0.000 0.987 51 Y HN -0.097 nan 8.280 nan 0.000 0.502 52 L N -0.304 120.897 121.223 -0.037 0.000 2.141 52 L HA -0.162 4.179 4.340 0.000 0.000 0.209 52 L C 2.142 178.961 176.870 -0.086 0.000 1.094 52 L CA 1.830 56.571 54.840 -0.164 0.000 0.763 52 L CB -0.800 41.018 42.059 -0.400 0.000 0.908 52 L HN 0.405 nan 8.230 nan 0.000 0.437 53 T N -4.722 109.813 114.554 -0.031 0.000 3.188 53 T HA 0.115 4.465 4.350 0.000 0.000 0.250 53 T C 0.713 175.396 174.700 -0.029 0.000 1.077 53 T CA -0.287 61.826 62.100 0.021 0.000 0.967 53 T CB -0.063 68.845 68.868 0.068 0.000 1.006 53 T HN -0.005 nan 8.240 nan 0.000 0.552 54 S N 2.460 118.094 115.700 -0.111 0.000 2.474 54 S HA 0.536 5.006 4.470 0.000 0.000 0.276 54 S C 0.830 175.371 174.600 -0.099 0.000 1.227 54 S CA -0.395 57.738 58.200 -0.111 0.000 1.050 54 S CB 0.027 63.127 63.200 -0.167 0.000 0.939 54 S HN 0.862 nan 8.310 nan 0.000 0.490 63 I N 1.805 122.354 120.570 -0.035 0.000 2.439 63 I HA 0.262 4.432 4.170 0.000 0.000 0.251 63 I C 2.596 178.588 176.117 -0.208 0.000 1.139 63 I CA 1.276 62.495 61.300 -0.136 0.000 1.438 63 I CB -0.298 37.630 38.000 -0.120 0.000 1.085 63 I HN 0.283 nan 8.210 nan 0.000 0.427 64 R N 0.455 120.926 120.500 -0.049 0.000 2.083 64 R HA -0.176 4.164 4.340 0.000 0.000 0.237 64 R C 1.818 178.134 176.300 0.026 0.000 1.137 64 R CA 1.866 57.983 56.100 0.029 0.000 0.951 64 R CB -0.494 29.835 30.300 0.049 0.000 0.851 64 R HN 0.372 nan 8.270 nan 0.000 0.434 65 D N -0.120 120.300 120.400 0.034 0.000 2.178 65 D HA -0.107 4.533 4.640 0.000 0.000 0.201 65 D C 1.865 178.198 176.300 0.054 0.000 0.980 65 D CA 0.859 54.892 54.000 0.056 0.000 0.842 65 D CB -0.114 40.767 40.800 0.134 0.000 0.948 65 D HN 0.017 nan 8.370 nan 0.000 0.472 66 V N 1.090 121.002 119.914 -0.004 0.000 2.407 66 V HA -0.217 3.904 4.120 0.000 0.000 0.248 66 V C 1.970 178.097 176.094 0.056 0.000 1.055 66 V CA 1.467 63.766 62.300 -0.002 0.000 1.049 66 V CB -0.507 31.254 31.823 -0.103 0.000 0.662 66 V HN 0.305 nan 8.190 nan 0.000 0.455 67 H N -0.635 118.491 119.070 0.093 0.000 2.546 67 H HA 0.119 4.675 4.556 0.000 0.000 0.277 67 H C 2.020 177.480 175.328 0.221 0.000 1.004 67 H CA 0.651 56.771 56.048 0.120 0.000 1.231 67 H CB -0.103 29.712 29.762 0.088 0.000 1.382 67 H HN 0.350 nan 8.280 nan 0.000 0.580 68 L N 0.428 121.774 121.223 0.206 0.000 2.552 68 L HA 0.010 4.350 4.340 0.000 0.000 0.227 68 L C 1.101 178.177 176.870 0.344 0.000 1.146 68 L CA 0.145 54.977 54.840 -0.013 0.000 0.858 68 L CB -0.090 41.693 42.059 -0.459 0.000 0.969 68 L HN 0.177 nan 8.230 nan 0.000 0.451 69 E N 1.847 122.237 120.200 0.316 0.000 2.558 69 E HA -0.008 4.342 4.350 0.000 0.000 0.255 69 E C -0.673 176.072 176.600 0.242 0.000 0.968 69 E CA 0.010 56.511 56.400 0.169 0.000 0.939 69 E CB 0.490 30.135 29.700 -0.092 0.000 0.921 69 E HN 0.258 nan 8.360 nan 0.000 0.477 70 L N 5.839 127.171 121.223 0.181 0.000 2.272 70 L HA 0.347 4.687 4.340 0.000 0.000 0.289 70 L C 0.237 177.130 176.870 0.039 0.000 1.032 70 L CA -0.633 54.312 54.840 0.175 0.000 0.810 70 L CB 1.119 43.294 42.059 0.193 0.000 1.205 70 L HN 0.336 nan 8.230 nan 0.000 0.422 71 K N 2.515 122.945 120.400 0.049 0.000 2.156 71 K HA 0.154 4.475 4.320 0.000 0.000 0.271 71 K C -0.282 176.329 176.600 0.019 0.000 0.995 71 K CA -0.706 55.579 56.287 -0.003 0.000 0.890 71 K CB 1.322 33.823 32.500 0.001 0.000 1.073 71 K HN 0.509 nan 8.250 nan 0.000 0.454 72 D N 1.947 122.348 120.400 0.001 0.000 2.697 72 D HA -0.175 4.466 4.640 0.000 0.000 0.238 72 D C -0.540 175.813 176.300 0.087 0.000 1.152 72 D CA 0.576 54.597 54.000 0.036 0.000 0.666 72 D CB -0.876 39.940 40.800 0.027 0.000 1.037 72 D HN 0.428 nan 8.370 nan 0.000 0.423 73 L N -0.422 120.891 121.223 0.150 0.000 2.479 73 L HA 0.411 4.752 4.340 0.000 0.000 0.249 73 L C 1.179 178.198 176.870 0.249 0.000 1.178 73 L CA -0.264 54.698 54.840 0.204 0.000 0.811 73 L CB 0.948 43.183 42.059 0.293 0.000 1.187 73 L HN -0.026 nan 8.230 nan 0.000 0.480 74 T N 2.549 117.203 114.554 0.167 0.000 2.833 74 T HA 0.560 4.910 4.350 0.000 0.000 0.297 74 T C -0.876 173.798 174.700 -0.042 0.000 1.015 74 T CA -0.311 61.857 62.100 0.113 0.000 0.963 74 T CB 0.997 69.913 68.868 0.080 0.000 0.955 74 T HN 0.074 nan 8.240 nan 0.000 0.449 75 L N 3.767 124.847 121.223 -0.239 0.000 2.436 75 L HA 0.576 4.916 4.340 0.000 0.000 0.268 75 L C -0.292 176.193 176.870 -0.641 0.000 0.974 75 L CA -1.082 53.315 54.840 -0.738 0.000 0.826 75 L CB 0.670 41.946 42.059 -1.306 0.000 1.291 75 L HN 0.831 nan 8.230 nan 0.000 0.406 76 F N 4.042 123.796 119.950 -0.326 0.000 3.004 76 F HA -0.212 4.315 4.527 0.000 0.000 0.264 76 F C 1.584 177.357 175.800 -0.045 0.000 0.979 76 F CA 0.631 58.436 58.000 -0.326 0.000 0.896 76 F CB -1.705 36.776 39.000 -0.866 0.000 0.813 76 F HN 0.853 nan 8.300 nan 0.000 0.804 77 G N 0.081 108.946 108.800 0.108 0.000 2.166 77 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 77 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 77 G C 0.202 175.207 174.900 0.175 0.000 0.986 77 G CA 0.352 45.530 45.100 0.129 0.000 0.683 77 G HN 0.599 nan 8.290 nan 0.000 0.527 78 R N -0.414 120.226 120.500 0.234 0.000 2.670 78 R HA 0.539 4.879 4.340 0.000 0.000 0.289 78 R C 0.103 176.599 176.300 0.327 0.000 0.965 78 R CA -1.017 55.256 56.100 0.288 0.000 0.899 78 R CB 1.467 32.017 30.300 0.418 0.000 1.173 78 R HN 0.180 nan 8.270 nan 0.000 0.456 79 R N 0.644 121.298 120.500 0.256 0.000 2.390 79 R HA 0.495 4.835 4.340 0.000 0.000 0.291 79 R C 0.207 176.638 176.300 0.219 0.000 1.070 79 R CA -0.154 56.094 56.100 0.246 0.000 1.014 79 R CB 1.439 31.812 30.300 0.122 0.000 1.007 79 R HN 0.862 nan 8.270 nan 0.000 0.466 80 G N 1.403 110.296 108.800 0.154 0.000 2.490 80 G HA2 0.168 4.128 3.960 0.000 0.000 0.308 80 G HA3 0.168 4.128 3.960 0.000 0.000 0.308 80 G C -1.600 173.014 174.900 -0.477 0.000 1.286 80 G CA -0.735 44.084 45.100 -0.467 0.000 0.825 80 G HN 0.442 nan 8.290 nan 0.000 0.479 81 N N -0.394 117.909 118.700 -0.662 0.000 2.314 81 N HA 0.594 5.334 4.740 0.000 0.000 0.304 81 N C -1.345 173.889 175.510 -0.460 0.000 1.073 81 N CA -0.477 52.334 53.050 -0.397 0.000 0.822 81 N CB 2.402 40.696 38.487 -0.320 0.000 1.280 81 N HN 0.438 nan 8.380 nan 0.000 0.489 82 L N 2.763 123.811 121.223 -0.291 0.000 2.287 82 L HA 0.366 4.707 4.340 0.000 0.000 0.287 82 L C -0.364 176.089 176.870 -0.695 0.000 1.022 82 L CA -0.269 54.394 54.840 -0.295 0.000 0.814 82 L CB 0.257 42.291 42.059 -0.042 0.000 1.217 82 L HN 0.493 nan 8.230 nan 0.000 0.420 83 H N 4.524 123.055 119.070 -0.899 0.000 2.595 83 H HA 0.497 5.054 4.556 0.000 0.000 0.346 83 H C -1.338 173.229 175.328 -1.268 0.000 1.181 83 H CA -0.342 55.114 56.048 -0.987 0.000 1.242 83 H CB 1.658 30.654 29.762 -1.277 0.000 1.652 83 H HN 0.454 nan 8.280 nan 0.000 0.548 84 F N 1.797 121.605 119.950 -0.237 0.000 2.562 84 F HA 0.356 4.883 4.527 0.000 0.000 0.319 84 F C 0.064 175.762 175.800 -0.170 0.000 1.154 84 F CA -0.756 56.982 58.000 -0.437 0.000 0.931 84 F CB 1.436 39.808 39.000 -1.047 0.000 1.198 84 F HN 0.338 nan 8.300 nan 0.000 0.444 85 I N 1.066 121.789 120.570 0.255 0.000 2.865 85 I HA 0.823 4.993 4.170 0.000 0.000 0.302 85 I C -1.322 175.071 176.117 0.460 0.000 1.140 85 I CA -1.171 60.350 61.300 0.369 0.000 1.021 85 I CB 2.810 41.036 38.000 0.377 0.000 1.233 85 I HN 0.696 nan 8.210 nan 0.000 0.427 86 R N 3.641 124.360 120.500 0.366 0.000 2.750 86 R HA 0.841 5.181 4.340 0.000 0.000 0.281 86 R C -1.897 174.537 176.300 0.224 0.000 0.972 86 R CA -0.554 55.656 56.100 0.184 0.000 0.912 86 R CB 2.039 32.399 30.300 0.099 0.000 1.187 86 R HN 0.814 nan 8.270 nan 0.000 0.464 87 F N -1.952 117.999 119.950 0.002 0.000 2.713 87 F HA 0.636 5.164 4.527 0.000 0.000 0.311 87 F C -3.083 172.702 175.800 -0.025 0.000 1.141 87 F CA -3.134 54.856 58.000 -0.016 0.000 0.939 87 F CB 0.856 39.840 39.000 -0.028 0.000 1.325 87 F HN 0.343 nan 8.300 nan 0.000 0.453 88 P HA 0.181 nan 4.420 nan 0.000 0.268 88 P C 0.482 177.820 177.300 0.063 0.000 1.205 88 P CA 0.092 63.230 63.100 0.063 0.000 0.771 88 P CB 1.007 32.769 31.700 0.103 0.000 0.858 89 T N 1.028 115.563 114.554 -0.031 0.000 2.897 89 T HA -0.204 4.146 4.350 0.000 0.000 0.271 89 T C 1.653 176.422 174.700 0.116 0.000 1.084 89 T CA 1.389 63.474 62.100 -0.025 0.000 1.123 89 T CB -0.387 68.463 68.868 -0.031 0.000 0.865 89 T HN 0.486 nan 8.240 nan 0.000 0.496 90 Q N 1.512 121.394 119.800 0.136 0.000 2.234 90 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 90 Q C 1.320 177.450 176.000 0.217 0.000 0.980 90 Q CA 1.453 57.357 55.803 0.168 0.000 0.869 90 Q CB -0.168 28.646 28.738 0.126 0.000 0.912 90 Q HN 0.426 nan 8.270 nan 0.000 0.436 91 D N -0.807 119.747 120.400 0.257 0.000 2.369 91 D HA -0.012 4.628 4.640 0.000 0.000 0.211 91 D C 1.271 177.774 176.300 0.337 0.000 1.077 91 D CA -0.055 54.119 54.000 0.289 0.000 0.842 91 D CB 0.336 41.299 40.800 0.271 0.000 0.947 91 D HN 0.234 nan 8.370 nan 0.000 0.509 92 L N 1.905 123.341 121.223 0.354 0.000 2.042 92 L HA -0.062 4.278 4.340 0.000 0.000 0.210 92 L C -0.956 176.131 176.870 0.362 0.000 1.076 92 L CA 2.081 57.097 54.840 0.293 0.000 0.749 92 L CB -1.180 40.765 42.059 -0.190 0.000 0.893 92 L HN -0.073 nan 8.230 nan 0.000 0.432 93 P HA -0.101 nan 4.420 nan 0.000 0.218 93 P C 1.594 179.110 177.300 0.360 0.000 1.149 93 P CA 1.539 65.011 63.100 0.620 0.000 0.817 93 P CB -0.155 31.886 31.700 0.569 0.000 0.785 94 T N -0.731 113.975 114.554 0.253 0.000 2.708 94 T HA -0.164 4.187 4.350 0.000 0.000 0.266 94 T C 1.406 176.152 174.700 0.076 0.000 1.037 94 T CA 1.079 63.256 62.100 0.127 0.000 1.146 94 T CB -1.018 67.924 68.868 0.123 0.000 0.865 94 T HN 0.039 nan 8.240 nan 0.000 0.435 95 F N 2.045 121.973 119.950 -0.036 0.000 2.126 95 F HA -0.111 4.416 4.527 0.000 0.000 0.299 95 F C 1.885 177.634 175.800 -0.086 0.000 1.096 95 F CA 0.956 58.875 58.000 -0.136 0.000 1.255 95 F CB -0.402 38.470 39.000 -0.214 0.000 0.997 95 F HN 0.032 nan 8.300 nan 0.000 0.479 96 I N 0.230 120.728 120.570 -0.120 0.000 2.202 96 I HA -0.255 3.915 4.170 0.000 0.000 0.242 96 I C 2.379 178.411 176.117 -0.141 0.000 1.091 96 I CA 1.340 62.522 61.300 -0.196 0.000 1.368 96 I CB -1.580 36.381 38.000 -0.066 0.000 1.058 96 I HN 0.251 nan 8.210 nan 0.000 0.410 97 Q N 0.833 120.626 119.800 -0.013 0.000 2.084 97 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 97 Q C 2.281 178.185 176.000 -0.160 0.000 0.978 97 Q CA 1.746 57.527 55.803 -0.037 0.000 0.844 97 Q CB -0.281 28.462 28.738 0.010 0.000 0.898 97 Q HN 0.399 nan 8.270 nan 0.000 0.426 98 M N -1.171 118.296 119.600 -0.222 0.000 2.082 98 M HA -0.166 4.314 4.480 0.000 0.000 0.258 98 M C 2.031 178.055 176.300 -0.460 0.000 1.069 98 M CA 1.846 56.962 55.300 -0.307 0.000 1.102 98 M CB -0.751 31.683 32.600 -0.277 0.000 1.336 98 M HN 0.425 nan 8.290 nan 0.000 0.404 99 G N -0.046 108.456 108.800 -0.496 0.000 2.446 99 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 99 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 99 G C 1.587 176.261 174.900 -0.378 0.000 1.168 99 G CA 0.900 45.713 45.100 -0.479 0.000 0.771 99 G HN 0.401 nan 8.290 nan 0.000 0.551 100 R N 0.176 120.542 120.500 -0.223 0.000 2.081 100 R HA -0.026 4.314 4.340 0.000 0.000 0.235 100 R C 2.206 178.404 176.300 -0.170 0.000 1.131 100 R CA 1.383 57.403 56.100 -0.132 0.000 0.960 100 R CB -0.230 30.034 30.300 -0.059 0.000 0.856 100 R HN 0.225 nan 8.270 nan 0.000 0.436 101 D N 0.419 120.690 120.400 -0.215 0.000 2.144 101 D HA -0.091 4.549 4.640 0.000 0.000 0.200 101 D C 1.136 177.284 176.300 -0.254 0.000 0.978 101 D CA 1.104 54.985 54.000 -0.198 0.000 0.833 101 D CB 0.073 40.763 40.800 -0.183 0.000 0.961 101 D HN -0.039 nan 8.370 nan 0.000 0.470 102 K N 0.576 120.714 120.400 -0.437 0.000 2.469 102 K HA 0.107 4.427 4.320 0.000 0.000 0.201 102 K C -0.255 176.103 176.600 -0.404 0.000 1.028 102 K CA -0.232 55.750 56.287 -0.508 0.000 1.170 102 K CB -0.422 31.573 32.500 -0.841 0.000 0.874 102 K HN 0.147 nan 8.250 nan 0.000 0.507 103 N N 0.750 119.303 118.700 -0.245 0.000 2.735 103 N HA -0.179 4.561 4.740 0.000 0.000 0.248 103 N C -1.036 174.546 175.510 0.122 0.000 1.083 103 N CA 0.099 53.117 53.050 -0.054 0.000 0.703 103 N CB -1.077 37.404 38.487 -0.011 0.000 1.005 103 N HN 0.068 nan 8.380 nan 0.000 0.550 104 F N 0.635 120.586 119.950 0.001 0.000 2.541 104 F HA 0.092 4.619 4.527 0.000 0.000 0.378 104 F C 1.927 177.760 175.800 0.055 0.000 1.068 104 F CA -0.734 57.290 58.000 0.040 0.000 1.199 104 F CB 0.939 39.991 39.000 0.087 0.000 1.091 104 F HN 0.022 nan 8.300 nan 0.000 0.555 105 S N 1.976 117.825 115.700 0.248 0.000 2.423 105 S HA -0.147 4.323 4.470 0.000 0.000 0.231 105 S C 1.933 176.638 174.600 0.175 0.000 1.014 105 S CA 1.686 59.986 58.200 0.166 0.000 0.965 105 S CB -0.331 62.944 63.200 0.126 0.000 0.785 105 S HN 0.781 nan 8.310 nan 0.000 0.495 106 T N -0.172 114.517 114.554 0.226 0.000 3.113 106 T HA 0.352 4.702 4.350 0.000 0.000 0.256 106 T C 0.655 175.495 174.700 0.233 0.000 1.131 106 T CA 0.036 62.285 62.100 0.248 0.000 1.074 106 T CB -0.185 68.883 68.868 0.334 0.000 0.944 106 T HN 0.273 nan 8.240 nan 0.000 0.516 113 A N 3.373 126.210 122.820 0.028 0.000 2.566 113 A HA 0.915 5.236 4.320 0.000 0.000 0.290 113 A C -0.622 176.926 177.584 -0.061 0.000 1.071 113 A CA 0.370 52.407 52.037 -0.000 0.000 0.658 113 A CB 1.281 20.280 19.000 -0.002 0.000 1.285 113 A HN 1.891 nan 8.150 nan 0.000 0.427 114 T N -1.180 113.343 114.554 -0.052 0.000 2.762 114 T HA 0.857 5.207 4.350 0.000 0.000 0.272 114 T C 0.167 174.820 174.700 -0.080 0.000 0.982 114 T CA 0.908 62.963 62.100 -0.075 0.000 1.013 114 T CB 1.368 70.214 68.868 -0.037 0.000 1.309 114 T HN 2.811 nan 8.240 nan 0.000 0.572 115 G N -0.848 107.909 108.800 -0.072 0.000 2.617 115 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 115 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 115 G C 0.658 175.524 174.900 -0.057 0.000 1.214 115 G CA 0.031 45.095 45.100 -0.061 0.000 0.796 115 G HN 1.229 nan 8.290 nan 0.000 0.654 116 G N -0.479 108.305 108.800 -0.026 0.000 2.509 116 G HA2 0.344 4.304 3.960 0.000 0.000 0.218 116 G HA3 0.344 4.304 3.960 0.000 0.000 0.218 116 G C 1.530 176.447 174.900 0.029 0.000 1.124 116 G CA 1.496 46.600 45.100 0.007 0.000 0.776 116 G HN 1.818 nan 8.290 nan 0.000 0.547 117 G N -0.050 108.758 108.800 0.013 0.000 3.088 117 G HA2 0.351 4.312 3.960 0.000 0.000 0.217 117 G HA3 0.351 4.312 3.960 0.000 0.000 0.217 117 G C 1.613 176.567 174.900 0.091 0.000 1.159 117 G CA 1.023 46.157 45.100 0.056 0.000 0.760 117 G HN 0.452 nan 8.290 nan 0.000 0.550 118 A N 0.393 123.220 122.820 0.012 0.000 1.930 118 A HA 0.034 4.354 4.320 0.000 0.000 0.217 118 A C 1.972 179.611 177.584 0.091 0.000 1.175 118 A CA 0.993 53.033 52.037 0.005 0.000 0.627 118 A CB -0.540 18.368 19.000 -0.154 0.000 0.815 118 A HN 0.452 nan 8.150 nan 0.000 0.443 119 Y N -0.449 119.924 120.300 0.121 0.000 2.133 119 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 119 Y C 2.606 178.570 175.900 0.108 0.000 1.134 119 Y CA 1.521 59.684 58.100 0.104 0.000 1.133 119 Y CB -0.082 38.422 38.460 0.073 0.000 0.987 119 Y HN 0.187 nan 8.280 nan 0.000 0.502 120 K N 0.143 120.710 120.400 0.279 0.000 2.074 120 K HA -0.271 4.049 4.320 0.000 0.000 0.209 120 K C 2.017 178.739 176.600 0.203 0.000 1.048 120 K CA 1.933 58.339 56.287 0.198 0.000 0.926 120 K CB -0.478 32.122 32.500 0.168 0.000 0.713 120 K HN 0.280 nan 8.250 nan 0.000 0.444 121 F N 1.921 121.942 119.950 0.118 0.000 2.146 121 F HA -0.142 4.385 4.527 0.000 0.000 0.298 121 F C 2.265 178.161 175.800 0.160 0.000 1.096 121 F CA 1.709 59.785 58.000 0.126 0.000 1.275 121 F CB -0.276 38.778 39.000 0.090 0.000 1.008 121 F HN 0.125 nan 8.300 nan 0.000 0.480 122 E N 0.576 120.781 120.200 0.007 0.000 2.153 122 E HA -0.242 4.108 4.350 0.000 0.000 0.194 122 E C 2.299 178.872 176.600 -0.044 0.000 0.988 122 E CA 1.685 58.048 56.400 -0.062 0.000 0.811 122 E CB -0.083 29.701 29.700 0.141 0.000 0.746 122 E HN 0.494 nan 8.360 nan 0.000 0.466 123 K N 0.907 121.316 120.400 0.014 0.000 2.031 123 K HA -0.129 4.191 4.320 0.000 0.000 0.205 123 K C 1.713 178.296 176.600 -0.028 0.000 1.049 123 K CA 1.559 57.852 56.287 0.010 0.000 0.939 123 K CB -0.859 31.666 32.500 0.041 0.000 0.717 123 K HN 0.092 nan 8.250 nan 0.000 0.438 124 D N -0.454 119.923 120.400 -0.038 0.000 2.116 124 D HA -0.106 4.534 4.640 0.000 0.000 0.193 124 D C 1.603 177.837 176.300 -0.110 0.000 0.998 124 D CA 1.232 55.204 54.000 -0.045 0.000 0.836 124 D CB -0.323 40.492 40.800 0.025 0.000 0.951 124 D HN 0.451 nan 8.370 nan 0.000 0.449 125 F N 0.722 120.419 119.950 -0.421 0.000 2.325 125 F HA -0.053 4.475 4.527 0.000 0.000 0.299 125 F C 2.566 178.231 175.800 -0.225 0.000 1.090 125 F CA 1.431 59.190 58.000 -0.401 0.000 1.392 125 F CB -0.085 38.478 39.000 -0.728 0.000 1.053 125 F HN -0.103 nan 8.300 nan 0.000 0.521 126 R N -0.208 120.270 120.500 -0.036 0.000 2.193 126 R HA -0.097 4.243 4.340 0.000 0.000 0.229 126 R C 1.935 178.176 176.300 -0.097 0.000 1.110 126 R CA 1.948 58.021 56.100 -0.044 0.000 0.988 126 R CB -2.175 28.116 30.300 -0.016 0.000 0.871 126 R HN 0.368 nan 8.270 nan 0.000 0.458 127 T N 0.067 114.550 114.554 -0.119 0.000 2.737 127 T HA -0.007 4.344 4.350 0.000 0.000 0.265 127 T C 2.459 177.050 174.700 -0.181 0.000 1.038 127 T CA 2.143 64.172 62.100 -0.118 0.000 1.144 127 T CB -0.460 68.352 68.868 -0.092 0.000 0.866 127 T HN 0.589 nan 8.240 nan 0.000 0.434 128 I N 0.515 120.898 120.570 -0.311 0.000 2.233 128 I HA 0.485 4.655 4.170 0.000 0.000 0.243 128 I C 1.654 177.514 176.117 -0.428 0.000 1.093 128 I CA 1.670 62.719 61.300 -0.419 0.000 1.380 128 I CB -1.204 36.411 38.000 -0.642 0.000 1.067 128 I HN 0.519 nan 8.210 nan 0.000 0.413 129 G N -0.674 107.819 108.800 -0.511 0.000 2.791 129 G HA2 0.406 4.366 3.960 0.000 0.000 0.158 129 G HA3 0.406 4.366 3.960 0.000 0.000 0.158 129 G C -1.296 173.564 174.900 -0.065 0.000 1.193 129 G CA 0.019 44.960 45.100 -0.265 0.000 1.032 129 G HN 0.439 nan 8.290 nan 0.000 0.557 130 N N -0.069 118.689 118.700 0.097 0.000 2.321 130 N HA 0.667 5.407 4.740 0.000 0.000 0.299 130 N C -1.807 173.775 175.510 0.120 0.000 1.048 130 N CA -0.262 52.824 53.050 0.061 0.000 0.836 130 N CB 2.814 41.314 38.487 0.021 0.000 1.269 130 N HN 0.459 nan 8.380 nan 0.000 0.486 131 L N 1.882 123.028 121.223 -0.129 0.000 2.902 131 L HA 0.199 4.539 4.340 0.000 0.000 0.261 131 L C -1.892 174.782 176.870 -0.326 0.000 0.928 131 L CA -0.357 54.377 54.840 -0.178 0.000 1.024 131 L CB 1.338 43.302 42.059 -0.159 0.000 1.629 131 L HN 0.606 nan 8.230 nan 0.000 0.478 132 H N 5.578 124.690 119.070 0.069 0.000 2.511 132 H HA 0.772 5.328 4.556 0.000 0.000 0.328 132 H C -0.273 175.114 175.328 0.098 0.000 1.044 132 H CA -0.125 55.973 56.048 0.083 0.000 1.212 132 H CB 1.627 31.432 29.762 0.072 0.000 1.428 132 H HN 0.660 nan 8.280 nan 0.000 0.483 133 L N 1.954 123.309 121.223 0.221 0.000 2.317 133 L HA 0.377 4.717 4.340 0.000 0.000 0.281 133 L C -0.142 176.875 176.870 0.244 0.000 1.024 133 L CA -1.071 53.889 54.840 0.200 0.000 0.810 133 L CB 0.777 42.937 42.059 0.167 0.000 1.240 133 L HN 0.763 nan 8.230 nan 0.000 0.427 134 H N 2.063 121.191 119.070 0.097 0.000 2.761 134 H HA 0.516 5.072 4.556 0.000 0.000 0.284 134 H C 0.008 175.360 175.328 0.041 0.000 1.105 134 H CA -0.563 55.529 56.048 0.075 0.000 1.352 134 H CB 0.813 30.613 29.762 0.062 0.000 1.423 134 H HN 0.772 nan 8.280 nan 0.000 0.464 135 K N 4.879 125.219 120.400 -0.100 0.000 2.322 135 K HA 0.278 4.598 4.320 0.000 0.000 0.283 135 K C -1.109 175.301 176.600 -0.318 0.000 1.042 135 K CA -0.176 55.977 56.287 -0.225 0.000 0.958 135 K CB 0.135 32.476 32.500 -0.265 0.000 0.984 135 K HN 0.595 nan 8.250 nan 0.000 0.473 136 L N 2.808 123.889 121.223 -0.237 0.000 2.342 136 L HA 0.362 4.702 4.340 0.000 0.000 0.271 136 L C 0.060 176.876 176.870 -0.090 0.000 1.008 136 L CA -1.117 53.617 54.840 -0.176 0.000 0.818 136 L CB 1.701 43.680 42.059 -0.133 0.000 1.296 136 L HN 0.729 nan 8.230 nan 0.000 0.427 137 D N 1.296 121.671 120.400 -0.042 0.000 2.390 137 D HA -0.060 4.580 4.640 0.000 0.000 0.249 137 D C 0.647 176.951 176.300 0.007 0.000 1.144 137 D CA 0.033 54.032 54.000 -0.003 0.000 0.880 137 D CB 1.726 42.544 40.800 0.030 0.000 1.182 137 D HN 0.640 nan 8.370 nan 0.000 0.451 138 E N 3.595 123.799 120.200 0.006 0.000 2.077 138 E HA -0.154 4.196 4.350 0.000 0.000 0.193 138 E C 1.886 178.501 176.600 0.025 0.000 0.989 138 E CA 1.235 57.642 56.400 0.013 0.000 0.800 138 E CB -0.055 29.650 29.700 0.008 0.000 0.746 138 E HN 0.634 nan 8.360 nan 0.000 0.452 139 L N 0.502 121.744 121.223 0.032 0.000 2.056 139 L HA -0.153 4.188 4.340 0.000 0.000 0.207 139 L C 2.005 178.885 176.870 0.017 0.000 1.078 139 L CA 1.323 56.181 54.840 0.029 0.000 0.749 139 L CB -0.562 41.530 42.059 0.055 0.000 0.901 139 L HN 0.164 nan 8.230 nan 0.000 0.433 140 D N -0.160 120.284 120.400 0.073 0.000 2.117 140 D HA -0.173 4.468 4.640 0.000 0.000 0.197 140 D C 2.284 178.597 176.300 0.022 0.000 0.987 140 D CA 1.397 55.453 54.000 0.093 0.000 0.829 140 D CB -0.239 40.645 40.800 0.141 0.000 0.961 140 D HN 0.377 nan 8.370 nan 0.000 0.460 141 C N 0.610 119.927 119.300 0.029 0.000 2.432 141 C HA -0.102 4.358 4.460 0.000 0.000 0.277 141 C C 2.708 177.724 174.990 0.044 0.000 1.249 141 C CA 0.005 59.047 59.018 0.039 0.000 1.725 141 C CB -1.033 26.735 27.740 0.046 0.000 2.028 141 C HN 0.333 nan 8.230 nan 0.000 0.477 142 L N 1.277 122.520 121.223 0.033 0.000 1.978 142 L HA -0.158 4.182 4.340 0.000 0.000 0.218 142 L C 2.495 179.319 176.870 -0.078 0.000 1.075 142 L CA 2.154 57.017 54.840 0.039 0.000 0.767 142 L CB -1.040 41.031 42.059 0.020 0.000 0.890 142 L HN 0.222 nan 8.230 nan 0.000 0.434 143 V N 0.000 119.802 119.914 -0.187 0.000 2.287 143 V HA -0.356 3.764 4.120 0.000 0.000 0.248 143 V C 2.713 178.677 176.094 -0.216 0.000 1.053 143 V CA 2.369 64.473 62.300 -0.327 0.000 1.027 143 V CB -0.811 30.590 31.823 -0.704 0.000 0.646 143 V HN 0.602 nan 8.190 nan 0.000 0.447 144 K N 0.068 120.400 120.400 -0.113 0.000 2.057 144 K HA -0.130 4.190 4.320 0.000 0.000 0.207 144 K C 2.161 178.786 176.600 0.041 0.000 1.049 144 K CA 1.635 57.914 56.287 -0.013 0.000 0.931 144 K CB -0.602 31.914 32.500 0.026 0.000 0.714 144 K HN 0.482 nan 8.250 nan 0.000 0.440 145 G N 1.612 110.453 108.800 0.069 0.000 2.402 145 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 145 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 145 G C 1.468 176.429 174.900 0.101 0.000 1.162 145 G CA 0.751 45.972 45.100 0.202 0.000 0.777 145 G HN 0.346 nan 8.290 nan 0.000 0.539 146 L N 0.013 121.046 121.223 -0.317 0.000 2.027 146 L HA 0.058 4.398 4.340 0.000 0.000 0.206 146 L C 2.796 179.422 176.870 -0.407 0.000 1.074 146 L CA 1.040 55.340 54.840 -0.901 0.000 0.745 146 L CB -0.202 41.245 42.059 -1.021 0.000 0.898 146 L HN 0.191 nan 8.230 nan 0.000 0.433 147 L N -1.142 119.946 121.223 -0.224 0.000 2.046 147 L HA -0.270 4.070 4.340 0.000 0.000 0.208 147 L C 2.595 179.441 176.870 -0.039 0.000 1.077 147 L CA 1.567 56.333 54.840 -0.124 0.000 0.747 147 L CB -0.866 41.181 42.059 -0.020 0.000 0.896 147 L HN 0.356 nan 8.230 nan 0.000 0.432 148 Y N 0.778 121.041 120.300 -0.062 0.000 2.114 148 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 148 Y C 2.514 178.403 175.900 -0.018 0.000 1.143 148 Y CA 1.542 59.630 58.100 -0.020 0.000 1.135 148 Y CB -0.035 38.428 38.460 0.006 0.000 0.980 148 Y HN -0.043 nan 8.280 nan 0.000 0.499 149 I N 0.486 121.037 120.570 -0.032 0.000 2.286 149 I HA -0.262 3.909 4.170 0.000 0.000 0.248 149 I C 2.104 178.123 176.117 -0.164 0.000 1.115 149 I CA 1.993 63.220 61.300 -0.121 0.000 1.392 149 I CB -1.383 36.671 38.000 0.090 0.000 1.065 149 I HN 0.333 nan 8.210 nan 0.000 0.418 150 D N 0.958 121.280 120.400 -0.130 0.000 2.117 150 D HA -0.183 4.457 4.640 0.000 0.000 0.197 150 D C 2.334 178.557 176.300 -0.129 0.000 0.987 150 D CA 1.738 55.674 54.000 -0.107 0.000 0.829 150 D CB 0.171 40.888 40.800 -0.138 0.000 0.961 150 D HN 0.314 nan 8.370 nan 0.000 0.460 151 S N -0.522 115.070 115.700 -0.180 0.000 2.402 151 S HA -0.147 4.323 4.470 0.000 0.000 0.229 151 S C 2.136 176.621 174.600 -0.193 0.000 1.021 151 S CA 1.392 59.493 58.200 -0.165 0.000 0.974 151 S CB -0.648 62.467 63.200 -0.141 0.000 0.800 151 S HN 0.273 nan 8.310 nan 0.000 0.484 152 V N -0.687 119.046 119.914 -0.302 0.000 3.235 152 V HA 0.267 4.387 4.120 0.000 0.000 0.259 152 V C 0.810 176.849 176.094 -0.093 0.000 1.133 152 V CA 0.174 62.332 62.300 -0.236 0.000 1.128 152 V CB -1.567 30.031 31.823 -0.376 0.000 0.757 152 V HN 1.301 nan 8.190 nan 0.000 0.469 153 S N -0.164 115.502 115.700 -0.056 0.000 3.832 153 S HA -0.187 4.283 4.470 0.000 0.000 0.719 153 S C -0.741 173.953 174.600 0.156 0.000 1.382 153 S CA 0.198 58.430 58.200 0.053 0.000 1.406 153 S CB -1.667 61.563 63.200 0.048 0.000 0.425 153 S HN 1.468 nan 8.310 nan 0.000 0.834 154 F N 3.671 123.643 119.950 0.035 0.000 2.467 154 F HA 0.411 4.938 4.527 0.000 0.000 0.349 154 F C 0.906 176.739 175.800 0.056 0.000 1.182 154 F CA -1.242 56.812 58.000 0.090 0.000 1.279 154 F CB -1.595 37.507 39.000 0.169 0.000 1.626 154 F HN 0.675 nan 8.300 nan 0.000 0.596 155 N N 3.081 121.927 118.700 0.242 0.000 2.725 155 N HA -0.211 4.529 4.740 0.000 0.000 0.251 155 N C 1.214 176.725 175.510 0.003 0.000 1.031 155 N CA 1.143 54.240 53.050 0.078 0.000 0.720 155 N CB -1.380 37.123 38.487 0.028 0.000 0.930 155 N HN 1.004 nan 8.380 nan 0.000 0.543 156 G N -1.951 106.865 108.800 0.026 0.000 2.199 156 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 156 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 156 G C 0.007 174.902 174.900 -0.008 0.000 0.982 156 G CA 0.722 45.822 45.100 0.001 0.000 0.632 156 G HN 0.478 nan 8.290 nan 0.000 0.529 157 Q N -0.270 119.524 119.800 -0.010 0.000 2.333 157 Q HA 0.742 5.082 4.340 0.000 0.000 0.266 157 Q C 0.405 176.460 176.000 0.091 0.000 1.053 157 Q CA -0.171 55.622 55.803 -0.017 0.000 0.890 157 Q CB 1.290 29.944 28.738 -0.141 0.000 1.337 157 Q HN 0.902 nan 8.270 nan 0.000 0.474 158 A N 1.094 123.976 122.820 0.103 0.000 2.515 158 A HA 0.013 4.333 4.320 0.000 0.000 0.263 158 A C 0.988 178.768 177.584 0.327 0.000 1.096 158 A CA 0.214 52.362 52.037 0.185 0.000 0.769 158 A CB -0.058 19.045 19.000 0.172 0.000 1.040 158 A HN 0.733 nan 8.150 nan 0.000 0.505 159 E N 1.858 122.250 120.200 0.322 0.000 2.208 159 E HA -0.084 4.266 4.350 0.000 0.000 0.193 159 E C 0.440 177.253 176.600 0.355 0.000 0.988 159 E CA 1.085 57.699 56.400 0.357 0.000 0.828 159 E CB 0.016 29.853 29.700 0.228 0.000 0.763 159 E HN 0.638 nan 8.360 nan 0.000 0.478 160 C N 0.912 120.398 119.300 0.310 0.000 2.376 160 C HA 0.739 5.199 4.460 0.000 0.000 0.335 160 C C -1.043 174.182 174.990 0.392 0.000 1.229 160 C CA -0.599 58.584 59.018 0.276 0.000 1.867 160 C CB -0.587 27.295 27.740 0.236 0.000 2.319 160 C HN 0.427 nan 8.230 nan 0.000 0.515 161 Y N 3.520 123.962 120.300 0.237 0.000 2.644 161 Y HA 0.805 5.355 4.550 0.000 0.000 0.338 161 Y C -1.003 175.052 175.900 0.259 0.000 1.119 161 Y CA -1.301 56.918 58.100 0.199 0.000 1.060 161 Y CB 0.742 39.207 38.460 0.009 0.000 1.294 161 Y HN 0.798 nan 8.280 nan 0.000 0.472 162 Y N -0.936 119.480 120.300 0.194 0.000 2.705 162 Y HA 0.817 5.368 4.550 0.000 0.000 0.332 162 Y C -2.136 173.777 175.900 0.021 0.000 1.157 162 Y CA -2.543 55.646 58.100 0.149 0.000 1.091 162 Y CB 1.531 40.051 38.460 0.101 0.000 1.301 162 Y HN 0.498 nan 8.280 nan 0.000 0.488 163 F N 1.879 122.006 119.950 0.295 0.000 2.388 163 F HA 0.732 5.259 4.527 0.000 0.000 0.358 163 F C 0.515 176.375 175.800 0.100 0.000 1.122 163 F CA -0.666 57.385 58.000 0.085 0.000 1.056 163 F CB 1.387 40.471 39.000 0.140 0.000 1.155 163 F HN 0.803 nan 8.300 nan 0.000 0.461 164 A N 2.783 125.616 122.820 0.022 0.000 2.332 164 A HA 0.329 4.649 4.320 0.000 0.000 0.258 164 A C 0.837 178.537 177.584 0.194 0.000 1.087 164 A CA -0.359 51.784 52.037 0.176 0.000 0.802 164 A CB 0.030 19.066 19.000 0.059 0.000 1.042 164 A HN 0.863 nan 8.150 nan 0.000 0.489 165 N N -1.075 117.739 118.700 0.190 0.000 2.738 165 N HA -0.199 4.542 4.740 0.000 0.000 0.249 165 N C 0.832 176.433 175.510 0.152 0.000 1.047 165 N CA 1.234 54.367 53.050 0.139 0.000 0.707 165 N CB -1.190 37.352 38.487 0.092 0.000 0.937 165 N HN 0.992 nan 8.380 nan 0.000 0.545 166 A N -0.463 122.477 122.820 0.199 0.000 2.067 166 A HA -0.092 4.228 4.320 0.000 0.000 0.219 166 A C 2.081 179.793 177.584 0.213 0.000 1.158 166 A CA 1.736 53.902 52.037 0.214 0.000 0.661 166 A CB -0.562 18.588 19.000 0.250 0.000 0.801 166 A HN 0.883 nan 8.150 nan 0.000 0.452 167 S N -0.065 115.729 115.700 0.156 0.000 2.555 167 S HA -0.034 4.436 4.470 0.000 0.000 0.230 167 S C 0.283 175.013 174.600 0.217 0.000 0.978 167 S CA 0.555 58.865 58.200 0.183 0.000 0.934 167 S CB -0.271 62.959 63.200 0.050 0.000 0.766 167 S HN 0.635 nan 8.310 nan 0.000 0.533 168 E N 1.543 121.812 120.200 0.114 0.000 2.437 168 E HA 0.252 4.602 4.350 0.000 0.000 0.238 168 E C -2.526 174.061 176.600 -0.021 0.000 0.969 168 E CA -2.247 54.159 56.400 0.010 0.000 0.759 168 E CB 1.662 31.354 29.700 -0.014 0.000 1.283 168 E HN 0.233 nan 8.360 nan 0.000 0.416 169 P HA -0.117 nan 4.420 nan 0.000 0.226 169 P C 0.938 178.152 177.300 -0.144 0.000 1.153 169 P CA 0.729 63.748 63.100 -0.135 0.000 0.777 169 P CB 0.432 32.000 31.700 -0.220 0.000 0.794 170 E N -0.506 119.619 120.200 -0.126 0.000 2.274 170 E HA -0.078 4.273 4.350 0.000 0.000 0.194 170 E C 2.051 178.609 176.600 -0.070 0.000 0.996 170 E CA 1.048 57.386 56.400 -0.103 0.000 0.840 170 E CB -0.234 29.406 29.700 -0.099 0.000 0.772 170 E HN 0.271 nan 8.360 nan 0.000 0.491 171 R N 0.533 121.003 120.500 -0.049 0.000 2.446 171 R HA 0.139 4.479 4.340 0.000 0.000 0.254 171 R C 1.280 177.586 176.300 0.011 0.000 0.918 171 R CA 0.534 56.621 56.100 -0.020 0.000 1.069 171 R CB -1.372 28.918 30.300 -0.016 0.000 1.194 171 R HN 0.301 nan 8.270 nan 0.000 0.534 172 C N 1.595 120.907 119.300 0.021 0.000 2.657 172 C HA 0.548 5.008 4.460 0.000 0.000 0.420 172 C C 0.332 175.411 174.990 0.148 0.000 1.323 172 C CA -0.707 58.367 59.018 0.095 0.000 1.894 172 C CB -0.194 27.612 27.740 0.111 0.000 2.681 172 C HN 0.763 nan 8.230 nan 0.000 0.613 173 Q N 2.063 121.955 119.800 0.154 0.000 2.353 173 Q HA 0.447 4.787 4.340 0.000 0.000 0.268 173 Q C -0.753 175.254 176.000 0.011 0.000 1.045 173 Q CA -0.757 55.108 55.803 0.104 0.000 0.811 173 Q CB 1.411 30.158 28.738 0.015 0.000 1.305 173 Q HN 0.827 nan 8.270 nan 0.000 0.447 174 K N 3.441 123.790 120.400 -0.085 0.000 2.472 174 K HA 0.095 4.416 4.320 0.000 0.000 0.280 174 K C -0.849 175.545 176.600 -0.343 0.000 1.028 174 K CA 0.432 56.460 56.287 -0.432 0.000 1.045 174 K CB 0.458 32.672 32.500 -0.478 0.000 0.902 174 K HN 0.644 nan 8.250 nan 0.000 0.478 175 M N 5.747 125.087 119.600 -0.432 0.000 2.446 175 M HA 0.345 4.825 4.480 0.000 0.000 0.294 175 M C -2.475 173.768 176.300 -0.094 0.000 1.158 175 M CA -2.510 52.588 55.300 -0.337 0.000 0.899 175 M CB 1.796 34.039 32.600 -0.593 0.000 1.687 175 M HN 0.489 nan 8.290 nan 0.000 0.455 176 P HA 0.257 nan 4.420 nan 0.000 0.271 176 P C -1.276 176.244 177.300 0.366 0.000 1.218 176 P CA 0.059 63.277 63.100 0.197 0.000 0.780 176 P CB 0.587 32.349 31.700 0.103 0.000 0.901 177 F N 1.913 122.005 119.950 0.235 0.000 2.547 177 F HA 0.337 4.864 4.527 0.000 0.000 0.316 177 F C -0.101 175.760 175.800 0.103 0.000 1.121 177 F CA -0.957 57.165 58.000 0.203 0.000 0.911 177 F CB 1.658 40.790 39.000 0.220 0.000 1.179 177 F HN 0.164 nan 8.300 nan 0.000 0.443 178 N N 5.926 124.312 118.700 -0.524 0.000 2.402 178 N HA 0.129 4.870 4.740 0.000 0.000 0.252 178 N C -0.720 174.674 175.510 -0.194 0.000 1.118 178 N CA 0.100 52.970 53.050 -0.300 0.000 0.945 178 N CB 0.937 39.230 38.487 -0.324 0.000 1.147 178 N HN 0.795 nan 8.380 nan 0.000 0.495 179 L N 4.202 125.457 121.223 0.053 0.000 3.154 179 L HA 0.298 4.638 4.340 0.000 0.000 0.266 179 L C 0.786 177.645 176.870 -0.018 0.000 1.300 179 L CA -0.109 54.783 54.840 0.088 0.000 1.028 179 L CB 0.253 42.402 42.059 0.150 0.000 1.412 179 L HN 0.360 nan 8.230 nan 0.000 0.564 180 D N 0.029 120.405 120.400 -0.039 0.000 2.149 180 D HA -0.154 4.486 4.640 0.000 0.000 0.198 180 D C 0.541 176.801 176.300 -0.066 0.000 0.990 180 D CA 1.330 55.301 54.000 -0.048 0.000 0.839 180 D CB 0.175 40.950 40.800 -0.041 0.000 0.948 180 D HN 0.357 nan 8.370 nan 0.000 0.460 181 D N -0.535 119.826 120.400 -0.066 0.000 2.460 181 D HA 0.111 4.751 4.640 0.000 0.000 0.232 181 D C -1.963 174.243 176.300 -0.157 0.000 1.079 181 D CA -1.989 51.964 54.000 -0.078 0.000 0.864 181 D CB 1.759 42.556 40.800 -0.006 0.000 1.048 181 D HN -0.023 nan 8.370 nan 0.000 0.523 182 P HA 0.027 nan 4.420 nan 0.000 0.249 182 P C -0.308 176.717 177.300 -0.459 0.000 1.229 182 P CA 0.045 62.876 63.100 -0.450 0.000 0.788 182 P CB -0.020 31.308 31.700 -0.621 0.000 1.072 183 Y N 2.365 122.657 120.300 -0.013 0.000 2.323 183 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 183 Y C -1.534 174.366 175.900 -0.000 0.000 1.092 183 Y CA -2.868 55.225 58.100 -0.012 0.000 1.150 183 Y CB 0.396 38.864 38.460 0.012 0.000 1.200 183 Y HN -0.052 nan 8.280 nan 0.000 0.472 184 P HA 0.357 nan 4.420 nan 0.000 0.278 184 P C -1.476 175.803 177.300 -0.034 0.000 1.258 184 P CA -0.450 62.694 63.100 0.073 0.000 0.811 184 P CB 1.994 33.711 31.700 0.028 0.000 1.063 185 L N 1.167 122.332 121.223 -0.097 0.000 2.422 185 L HA 0.515 4.855 4.340 0.000 0.000 0.264 185 L C -1.514 175.250 176.870 -0.176 0.000 0.984 185 L CA -0.995 53.759 54.840 -0.143 0.000 0.819 185 L CB 1.929 43.888 42.059 -0.167 0.000 1.330 185 L HN 0.167 nan 8.230 nan 0.000 0.410 186 L N 4.564 125.670 121.223 -0.194 0.000 2.296 186 L HA 0.678 5.018 4.340 0.000 0.000 0.286 186 L C -1.026 175.684 176.870 -0.266 0.000 1.023 186 L CA -0.233 54.480 54.840 -0.212 0.000 0.812 186 L CB 1.741 43.676 42.059 -0.207 0.000 1.223 186 L HN 0.392 nan 8.230 nan 0.000 0.421 187 V N 5.909 125.680 119.914 -0.238 0.000 2.357 187 V HA 0.394 4.515 4.120 0.000 0.000 0.284 187 V C -0.360 175.581 176.094 -0.256 0.000 1.018 187 V CA -0.718 61.429 62.300 -0.255 0.000 0.841 187 V CB 1.671 33.375 31.823 -0.198 0.000 0.991 187 V HN 0.433 nan 8.190 nan 0.000 0.437 188 V N 4.754 124.445 119.914 -0.372 0.000 2.304 188 V HA 0.344 4.464 4.120 0.000 0.000 0.269 188 V C 0.127 176.151 176.094 -0.117 0.000 1.036 188 V CA -0.517 61.594 62.300 -0.315 0.000 0.840 188 V CB 1.218 32.680 31.823 -0.602 0.000 1.036 188 V HN 0.856 nan 8.190 nan 0.000 0.466 189 N N 5.664 124.337 118.700 -0.045 0.000 2.457 189 N HA 0.426 5.166 4.740 0.000 0.000 0.250 189 N C -0.796 174.742 175.510 0.047 0.000 0.982 189 N CA -0.335 52.729 53.050 0.023 0.000 0.941 189 N CB 0.796 39.285 38.487 0.002 0.000 1.120 189 N HN 0.601 nan 8.380 nan 0.000 0.505 190 I N 2.908 123.542 120.570 0.106 0.000 2.371 190 I HA 0.426 4.596 4.170 0.000 0.000 0.282 190 I C 1.099 177.260 176.117 0.073 0.000 1.031 190 I CA -0.559 60.781 61.300 0.067 0.000 1.180 190 I CB 1.376 39.434 38.000 0.096 0.000 1.336 190 I HN 0.531 nan 8.210 nan 0.000 0.467 191 G N 2.750 111.556 108.800 0.011 0.000 3.410 191 G HA2 0.120 4.080 3.960 0.000 0.000 0.189 191 G HA3 0.120 4.080 3.960 0.000 0.000 0.189 191 G C 1.085 175.955 174.900 -0.050 0.000 1.404 191 G CA 0.536 45.636 45.100 -0.001 0.000 0.898 191 G HN 0.487 nan 8.290 nan 0.000 0.650 192 S N -0.591 115.081 115.700 -0.047 0.000 2.368 192 S HA 0.242 4.712 4.470 0.000 0.000 0.225 192 S C 1.313 175.879 174.600 -0.057 0.000 1.030 192 S CA 1.326 59.494 58.200 -0.054 0.000 0.999 192 S CB -0.571 62.608 63.200 -0.035 0.000 0.844 192 S HN 0.943 nan 8.310 nan 0.000 0.459 193 G N -0.140 108.632 108.800 -0.046 0.000 3.016 193 G HA2 0.623 4.583 3.960 0.000 0.000 0.270 193 G HA3 0.623 4.583 3.960 0.000 0.000 0.270 193 G C -1.554 173.316 174.900 -0.050 0.000 1.352 193 G CA -0.630 44.441 45.100 -0.048 0.000 1.060 193 G HN 0.325 nan 8.290 nan 0.000 0.538 194 V N 0.371 120.260 119.914 -0.042 0.000 2.444 194 V HA 0.565 4.685 4.120 0.000 0.000 0.294 194 V C -0.221 175.858 176.094 -0.025 0.000 1.022 194 V CA -0.633 61.647 62.300 -0.033 0.000 0.850 194 V CB 1.380 33.181 31.823 -0.036 0.000 0.992 194 V HN 0.625 nan 8.190 nan 0.000 0.426 195 S N 5.310 120.997 115.700 -0.022 0.000 2.472 195 S HA 0.729 5.199 4.470 0.000 0.000 0.303 195 S C -0.470 174.104 174.600 -0.042 0.000 1.099 195 S CA -0.436 57.750 58.200 -0.023 0.000 1.077 195 S CB 1.253 64.447 63.200 -0.010 0.000 1.031 195 S HN 0.550 nan 8.310 nan 0.000 0.487 196 I N 3.822 124.363 120.570 -0.047 0.000 2.418 196 I HA 0.389 4.559 4.170 0.000 0.000 0.287 196 I C -0.990 175.093 176.117 -0.057 0.000 1.008 196 I CA -0.503 60.751 61.300 -0.077 0.000 1.104 196 I CB 1.222 39.170 38.000 -0.087 0.000 1.264 196 I HN 0.303 nan 8.210 nan 0.000 0.438 197 L N 5.796 126.976 121.223 -0.071 0.000 2.317 197 L HA 0.740 5.080 4.340 0.000 0.000 0.281 197 L C 0.192 177.020 176.870 -0.070 0.000 1.024 197 L CA -0.720 54.099 54.840 -0.034 0.000 0.810 197 L CB 1.784 43.827 42.059 -0.026 0.000 1.240 197 L HN 0.609 nan 8.230 nan 0.000 0.427 198 A N 3.434 126.227 122.820 -0.045 0.000 2.276 198 A HA 0.686 5.007 4.320 0.000 0.000 0.316 198 A C -0.478 177.012 177.584 -0.156 0.000 1.229 198 A CA -0.444 51.508 52.037 -0.142 0.000 0.851 198 A CB 0.940 19.870 19.000 -0.117 0.000 1.165 198 A HN 0.437 nan 8.150 nan 0.000 0.513 199 V N 4.583 124.365 119.914 -0.220 0.000 2.350 199 V HA 0.283 4.403 4.120 0.000 0.000 0.285 199 V C 0.447 176.463 176.094 -0.130 0.000 1.014 199 V CA -0.427 61.836 62.300 -0.062 0.000 0.831 199 V CB 0.640 32.464 31.823 0.001 0.000 1.000 199 V HN 1.034 nan 8.190 nan 0.000 0.433 200 H N 2.372 121.524 119.070 0.137 0.000 2.553 200 H HA 0.252 4.809 4.556 0.000 0.000 0.276 200 H C 0.995 176.254 175.328 -0.115 0.000 0.979 200 H CA 0.889 56.975 56.048 0.064 0.000 1.268 200 H CB 1.271 31.038 29.762 0.008 0.000 1.450 200 H HN 0.705 nan 8.280 nan 0.000 0.527 201 S N -0.886 114.750 115.700 -0.106 0.000 2.703 201 S HA 0.224 4.695 4.470 0.000 0.000 0.273 201 S C 0.466 174.958 174.600 -0.180 0.000 1.178 201 S CA -0.916 56.901 58.200 -0.639 0.000 0.838 201 S CB 2.418 65.370 63.200 -0.413 0.000 1.178 201 S HN -0.033 nan 8.310 nan 0.000 0.494 202 K N 0.082 120.381 120.400 -0.168 0.000 2.113 202 K HA -0.086 4.234 4.320 0.000 0.000 0.208 202 K C 0.122 176.835 176.600 0.189 0.000 1.047 202 K CA 1.969 58.316 56.287 0.101 0.000 0.928 202 K CB -0.248 32.298 32.500 0.077 0.000 0.716 202 K HN 0.521 nan 8.250 nan 0.000 0.446 203 D N -0.563 119.895 120.400 0.096 0.000 2.440 203 D HA 0.019 4.660 4.640 0.000 0.000 0.216 203 D C -0.504 175.792 176.300 -0.006 0.000 1.150 203 D CA 0.189 54.229 54.000 0.068 0.000 0.832 203 D CB 0.318 41.121 40.800 0.006 0.000 0.992 203 D HN 0.005 nan 8.370 nan 0.000 0.502 204 N N 1.195 119.936 118.700 0.068 0.000 2.640 204 N HA 0.124 4.864 4.740 0.000 0.000 0.262 204 N C -1.771 173.851 175.510 0.187 0.000 1.174 204 N CA -0.506 52.561 53.050 0.028 0.000 0.791 204 N CB 0.317 38.823 38.487 0.033 0.000 1.279 204 N HN -0.043 nan 8.380 nan 0.000 0.535 205 Y N 0.184 120.525 120.300 0.069 0.000 2.581 205 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 205 Y C -1.188 174.739 175.900 0.045 0.000 1.108 205 Y CA -1.166 56.969 58.100 0.058 0.000 1.033 205 Y CB 1.118 39.587 38.460 0.015 0.000 1.318 205 Y HN 0.317 nan 8.280 nan 0.000 0.459 206 K N 1.085 121.588 120.400 0.171 0.000 2.551 206 K HA 0.540 4.861 4.320 0.000 0.000 0.269 206 K C -1.707 174.952 176.600 0.099 0.000 0.949 206 K CA -1.203 55.137 56.287 0.089 0.000 0.849 206 K CB 2.543 35.063 32.500 0.034 0.000 1.411 206 K HN 0.875 nan 8.250 nan 0.000 0.432 207 R N 2.205 122.748 120.500 0.071 0.000 2.242 207 R HA 0.100 4.440 4.340 0.000 0.000 0.334 207 R C 0.658 176.971 176.300 0.022 0.000 1.071 207 R CA -0.210 55.915 56.100 0.042 0.000 0.922 207 R CB 0.563 30.884 30.300 0.036 0.000 1.023 207 R HN 0.684 nan 8.270 nan 0.000 0.458 208 V N 0.542 120.463 119.914 0.011 0.000 2.878 208 V HA 0.185 4.305 4.120 0.000 0.000 0.250 208 V C 0.848 176.938 176.094 -0.007 0.000 1.075 208 V CA 1.060 63.363 62.300 0.006 0.000 1.096 208 V CB 0.175 32.003 31.823 0.007 0.000 0.724 208 V HN 0.766 nan 8.190 nan 0.000 0.467 209 T N -2.161 112.384 114.554 -0.015 0.000 2.661 209 T HA 0.648 4.998 4.350 0.000 0.000 0.303 209 T C -0.615 174.070 174.700 -0.025 0.000 1.658 209 T CA 0.235 62.323 62.100 -0.021 0.000 0.974 209 T CB 1.092 69.943 68.868 -0.027 0.000 1.857 209 T HN 1.089 nan 8.240 nan 0.000 0.475 210 G N -0.185 108.599 108.800 -0.027 0.000 2.489 210 G HA2 0.576 4.536 3.960 0.000 0.000 0.305 210 G HA3 0.576 4.536 3.960 0.000 0.000 0.305 210 G C -1.273 173.609 174.900 -0.029 0.000 1.311 210 G CA 0.390 45.473 45.100 -0.028 0.000 0.813 210 G HN 0.873 nan 8.290 nan 0.000 0.480 211 T N -1.596 112.941 114.554 -0.028 0.000 2.933 211 T HA 0.522 4.872 4.350 0.000 0.000 0.305 211 T C 1.187 175.871 174.700 -0.027 0.000 1.092 211 T CA 0.621 62.705 62.100 -0.027 0.000 1.008 211 T CB 1.418 70.268 68.868 -0.030 0.000 1.102 211 T HN 1.427 nan 8.240 nan 0.000 0.469 212 S N 3.427 119.115 115.700 -0.021 0.000 2.603 212 S HA 0.163 4.633 4.470 0.000 0.000 0.220 212 S C 0.558 175.144 174.600 -0.022 0.000 0.967 212 S CA -0.012 58.176 58.200 -0.020 0.000 0.920 212 S CB -0.548 62.644 63.200 -0.014 0.000 0.773 212 S HN 0.535 nan 8.310 nan 0.000 0.529 213 L N 2.670 123.880 121.223 -0.022 0.000 2.358 213 L HA 0.654 4.994 4.340 0.000 0.000 0.274 213 L C 0.843 177.675 176.870 -0.063 0.000 1.136 213 L CA 0.143 54.972 54.840 -0.018 0.000 0.970 213 L CB 0.378 42.442 42.059 0.008 0.000 1.314 213 L HN 0.326 nan 8.230 nan 0.000 0.427 214 G N 0.190 108.933 108.800 -0.095 0.000 3.257 214 G HA2 0.475 4.436 3.960 0.000 0.000 0.205 214 G HA3 0.475 4.436 3.960 0.000 0.000 0.205 214 G C 0.787 175.529 174.900 -0.262 0.000 1.234 214 G CA -0.015 44.956 45.100 -0.214 0.000 0.918 214 G HN 0.378 nan 8.290 nan 0.000 0.602 215 G N -0.426 108.171 108.800 -0.338 0.000 2.443 215 G HA2 0.183 4.143 3.960 0.000 0.000 0.219 215 G HA3 0.183 4.143 3.960 0.000 0.000 0.219 215 G C 1.571 176.491 174.900 0.035 0.000 1.131 215 G CA 1.624 46.639 45.100 -0.141 0.000 0.775 215 G HN 0.960 nan 8.290 nan 0.000 0.547 216 G N 0.335 109.117 108.800 -0.029 0.000 2.421 216 G HA2 -0.072 3.888 3.960 0.000 0.000 0.217 216 G HA3 -0.072 3.888 3.960 0.000 0.000 0.217 216 G C 1.800 176.715 174.900 0.026 0.000 1.143 216 G CA 1.571 46.665 45.100 -0.009 0.000 0.784 216 G HN 0.359 nan 8.290 nan 0.000 0.541 217 T N 1.108 115.683 114.554 0.035 0.000 2.708 217 T HA -0.162 4.188 4.350 0.000 0.000 0.266 217 T C 1.923 176.704 174.700 0.134 0.000 1.037 217 T CA 1.172 63.308 62.100 0.060 0.000 1.146 217 T CB -0.320 68.578 68.868 0.050 0.000 0.865 217 T HN 0.243 nan 8.240 nan 0.000 0.435 218 F N 2.026 122.022 119.950 0.077 0.000 2.046 218 F HA -0.081 4.446 4.527 0.000 0.000 0.297 218 F C 2.019 177.929 175.800 0.183 0.000 1.123 218 F CA 0.971 59.080 58.000 0.182 0.000 1.199 218 F CB -0.776 38.431 39.000 0.345 0.000 0.972 218 F HN 0.039 nan 8.300 nan 0.000 0.474 219 L N 0.892 122.109 121.223 -0.010 0.000 2.056 219 L HA 0.086 4.426 4.340 0.000 0.000 0.207 219 L C 2.481 179.281 176.870 -0.116 0.000 1.078 219 L CA 2.170 56.933 54.840 -0.128 0.000 0.749 219 L CB -1.696 40.403 42.059 0.067 0.000 0.901 219 L HN 0.269 nan 8.230 nan 0.000 0.433 220 G N -0.362 108.408 108.800 -0.049 0.000 2.459 220 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 220 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 220 G C 1.647 176.511 174.900 -0.061 0.000 1.183 220 G CA 1.138 46.212 45.100 -0.042 0.000 0.776 220 G HN 0.427 nan 8.290 nan 0.000 0.552 221 L N -0.165 121.021 121.223 -0.062 0.000 2.046 221 L HA -0.107 4.233 4.340 0.000 0.000 0.208 221 L C 3.074 179.890 176.870 -0.090 0.000 1.077 221 L CA 0.725 55.523 54.840 -0.069 0.000 0.747 221 L CB -0.440 41.597 42.059 -0.036 0.000 0.896 221 L HN 0.272 nan 8.230 nan 0.000 0.432 222 C N -0.985 118.215 119.300 -0.167 0.000 2.429 222 C HA -0.152 4.308 4.460 0.000 0.000 0.277 222 C C 3.127 178.050 174.990 -0.111 0.000 1.262 222 C CA 1.202 60.110 59.018 -0.184 0.000 1.733 222 C CB -0.646 26.849 27.740 -0.409 0.000 2.010 222 C HN 0.513 nan 8.230 nan 0.000 0.483 223 S N 1.018 116.658 115.700 -0.100 0.000 2.368 223 S HA -0.118 4.352 4.470 0.000 0.000 0.225 223 S C 1.691 176.265 174.600 -0.042 0.000 1.030 223 S CA 1.321 59.488 58.200 -0.056 0.000 0.999 223 S CB -0.383 62.793 63.200 -0.041 0.000 0.844 223 S HN 0.566 nan 8.310 nan 0.000 0.459 224 L N 0.694 121.888 121.223 -0.048 0.000 2.046 224 L HA -0.068 4.272 4.340 0.000 0.000 0.208 224 L C 2.144 178.993 176.870 -0.036 0.000 1.077 224 L CA 1.143 55.958 54.840 -0.042 0.000 0.747 224 L CB -0.416 41.612 42.059 -0.051 0.000 0.896 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 L N -1.312 119.889 121.223 -0.036 0.000 2.307 225 L HA -0.027 4.314 4.340 0.000 0.000 0.211 225 L C 2.127 178.997 176.870 0.001 0.000 1.099 225 L CA 1.340 56.171 54.840 -0.016 0.000 0.816 225 L CB -0.237 41.824 42.059 0.002 0.000 0.952 225 L HN 0.414 nan 8.230 nan 0.000 0.455 226 T N -5.830 108.719 114.554 -0.009 0.000 3.016 226 T HA 0.229 4.580 4.350 0.000 0.000 0.271 226 T C 1.337 176.032 174.700 -0.008 0.000 0.968 226 T CA 0.455 62.554 62.100 -0.002 0.000 0.891 226 T CB 0.880 69.748 68.868 0.001 0.000 1.149 226 T HN 0.258 nan 8.240 nan 0.000 0.524 227 G N 2.018 110.809 108.800 -0.015 0.000 2.203 227 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 227 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 227 G C 0.499 175.393 174.900 -0.010 0.000 1.012 227 G CA 0.184 45.277 45.100 -0.012 0.000 0.749 227 G HN 1.454 nan 8.290 nan 0.000 0.512 228 C N -0.946 118.344 119.300 -0.017 0.000 2.689 228 C HA 0.663 5.123 4.460 0.000 0.000 0.409 228 C C 1.400 176.390 174.990 -0.001 0.000 1.293 228 C CA -0.072 58.940 59.018 -0.010 0.000 2.136 228 C CB 1.067 28.796 27.740 -0.018 0.000 2.719 228 C HN 0.510 nan 8.230 nan 0.000 0.644 229 E N 1.046 121.253 120.200 0.011 0.000 2.498 229 E HA 0.149 4.500 4.350 0.000 0.000 0.203 229 E C 0.509 177.133 176.600 0.039 0.000 1.013 229 E CA 0.520 56.932 56.400 0.019 0.000 0.927 229 E CB 0.214 29.924 29.700 0.018 0.000 1.012 229 E HN 0.911 nan 8.360 nan 0.000 0.482 230 S N -0.891 114.842 115.700 0.055 0.000 2.587 230 S HA 0.226 4.696 4.470 0.000 0.000 0.269 230 S C 0.076 174.779 174.600 0.171 0.000 1.154 230 S CA -0.826 57.437 58.200 0.105 0.000 0.824 230 S CB 0.680 63.933 63.200 0.089 0.000 1.118 230 S HN -0.039 nan 8.310 nan 0.000 0.462 231 F N 2.049 122.034 119.950 0.057 0.000 2.102 231 F HA 0.054 4.581 4.527 0.000 0.000 0.298 231 F C 2.037 177.907 175.800 0.116 0.000 1.105 231 F CA 2.223 60.294 58.000 0.119 0.000 1.239 231 F CB -0.925 38.155 39.000 0.134 0.000 0.991 231 F HN 0.799 nan 8.300 nan 0.000 0.474 232 E N 0.395 120.576 120.200 -0.032 0.000 2.065 232 E HA -0.279 4.071 4.350 0.000 0.000 0.201 232 E C 2.218 178.762 176.600 -0.093 0.000 1.016 232 E CA 1.934 58.254 56.400 -0.133 0.000 0.818 232 E CB -0.555 29.122 29.700 -0.039 0.000 0.749 232 E HN 0.626 nan 8.360 nan 0.000 0.453 233 E N -0.122 120.065 120.200 -0.020 0.000 2.051 233 E HA -0.187 4.163 4.350 0.000 0.000 0.192 233 E C 2.014 178.616 176.600 0.002 0.000 0.991 233 E CA 1.008 57.403 56.400 -0.009 0.000 0.799 233 E CB -0.147 29.558 29.700 0.007 0.000 0.748 233 E HN 0.259 nan 8.360 nan 0.000 0.449 234 A N 0.991 123.828 122.820 0.029 0.000 1.908 234 A HA -0.190 4.130 4.320 0.000 0.000 0.218 234 A C 2.192 179.897 177.584 0.201 0.000 1.181 234 A CA 1.391 53.466 52.037 0.063 0.000 0.627 234 A CB -0.752 18.212 19.000 -0.059 0.000 0.818 234 A HN 0.321 nan 8.150 nan 0.000 0.445 235 L N -1.195 120.081 121.223 0.088 0.000 2.141 235 L HA -0.170 4.170 4.340 0.000 0.000 0.209 235 L C 2.593 179.426 176.870 -0.062 0.000 1.094 235 L CA 1.557 56.367 54.840 -0.051 0.000 0.763 235 L CB -0.435 41.415 42.059 -0.349 0.000 0.908 235 L HN 0.438 nan 8.230 nan 0.000 0.437 236 E N 0.517 120.682 120.200 -0.058 0.000 2.028 236 E HA -0.213 4.137 4.350 0.000 0.000 0.191 236 E C 2.281 178.868 176.600 -0.020 0.000 0.988 236 E CA 1.477 57.848 56.400 -0.049 0.000 0.799 236 E CB -0.099 29.575 29.700 -0.044 0.000 0.755 236 E HN 0.284 nan 8.360 nan 0.000 0.447 237 M N -0.183 119.421 119.600 0.007 0.000 2.065 237 M HA -0.205 4.275 4.480 0.000 0.000 0.259 237 M C 2.389 178.709 176.300 0.033 0.000 1.069 237 M CA 1.798 57.110 55.300 0.021 0.000 1.110 237 M CB -0.467 32.153 32.600 0.034 0.000 1.328 237 M HN 0.225 nan 8.290 nan 0.000 0.405 238 A N 0.574 123.439 122.820 0.075 0.000 1.908 238 A HA -0.200 4.120 4.320 0.000 0.000 0.218 238 A C 2.275 179.854 177.584 -0.009 0.000 1.181 238 A CA 2.343 54.425 52.037 0.074 0.000 0.627 238 A CB -1.084 18.005 19.000 0.148 0.000 0.818 238 A HN 0.632 nan 8.150 nan 0.000 0.445 239 S N -0.564 115.111 115.700 -0.041 0.000 2.469 239 S HA -0.113 4.357 4.470 0.000 0.000 0.238 239 S C 1.556 176.121 174.600 -0.058 0.000 0.998 239 S CA 1.554 59.711 58.200 -0.073 0.000 0.957 239 S CB -0.223 62.923 63.200 -0.089 0.000 0.764 239 S HN 0.622 nan 8.310 nan 0.000 0.514 240 K N 0.822 121.199 120.400 -0.037 0.000 2.352 240 K HA 0.295 4.615 4.320 0.000 0.000 0.194 240 K C 1.158 177.742 176.600 -0.027 0.000 1.038 240 K CA 0.323 56.591 56.287 -0.032 0.000 1.023 240 K CB 0.240 32.726 32.500 -0.023 0.000 0.840 240 K HN 0.433 nan 8.250 nan 0.000 0.519 241 G N 0.639 109.427 108.800 -0.020 0.000 2.528 241 G HA2 0.113 4.074 3.960 0.000 0.000 0.289 241 G HA3 0.113 4.074 3.960 0.000 0.000 0.289 241 G C -1.231 173.649 174.900 -0.033 0.000 1.192 241 G CA -0.251 44.840 45.100 -0.015 0.000 0.921 241 G HN 0.025 nan 8.290 nan 0.000 0.512 242 D N -1.348 119.033 120.400 -0.031 0.000 2.462 242 D HA 0.287 4.927 4.640 0.000 0.000 0.245 242 D C 1.475 177.746 176.300 -0.048 0.000 1.122 242 D CA -0.255 53.719 54.000 -0.044 0.000 0.864 242 D CB 1.384 42.163 40.800 -0.036 0.000 1.098 242 D HN 0.188 nan 8.370 nan 0.000 0.541 243 S N 1.595 117.254 115.700 -0.068 0.000 2.399 243 S HA -0.208 4.263 4.470 0.000 0.000 0.231 243 S C 1.857 176.402 174.600 -0.091 0.000 1.022 243 S CA 1.451 59.592 58.200 -0.098 0.000 0.983 243 S CB -0.856 62.276 63.200 -0.113 0.000 0.803 243 S HN 0.575 nan 8.310 nan 0.000 0.480 244 T N -0.769 113.751 114.554 -0.057 0.000 3.025 244 T HA -0.036 4.314 4.350 0.000 0.000 0.270 244 T C 1.641 176.331 174.700 -0.018 0.000 1.126 244 T CA 0.798 62.880 62.100 -0.030 0.000 1.105 244 T CB -0.434 68.429 68.868 -0.010 0.000 0.884 244 T HN 0.283 nan 8.240 nan 0.000 0.522 245 Q N 0.240 120.026 119.800 -0.023 0.000 2.389 245 Q HA 0.347 4.687 4.340 0.000 0.000 0.204 245 Q C 2.306 178.311 176.000 0.008 0.000 0.944 245 Q CA 1.193 56.995 55.803 -0.002 0.000 0.908 245 Q CB -0.122 28.616 28.738 0.000 0.000 1.002 245 Q HN 0.777 nan 8.270 nan 0.000 0.493 246 A N 0.098 122.899 122.820 -0.031 0.000 2.013 246 A HA 0.064 4.384 4.320 0.000 0.000 0.204 246 A C 0.489 178.044 177.584 -0.049 0.000 1.262 246 A CA 0.009 52.029 52.037 -0.029 0.000 0.800 246 A CB 0.303 19.237 19.000 -0.111 0.000 0.909 246 A HN 0.105 nan 8.150 nan 0.000 0.472 247 D N 0.519 120.858 120.400 -0.102 0.000 2.313 247 D HA 0.302 4.943 4.640 0.000 0.000 0.247 247 D C -0.173 176.135 176.300 0.013 0.000 1.094 247 D CA 0.095 54.054 54.000 -0.068 0.000 0.925 247 D CB 0.872 41.617 40.800 -0.092 0.000 1.188 247 D HN 0.261 nan 8.370 nan 0.000 0.430 248 K N 2.016 122.440 120.400 0.040 0.000 2.234 248 K HA 0.335 4.655 4.320 0.000 0.000 0.277 248 K C -0.550 176.080 176.600 0.050 0.000 1.038 248 K CA -0.509 55.815 56.287 0.061 0.000 0.888 248 K CB 0.456 33.005 32.500 0.082 0.000 1.091 248 K HN 0.340 nan 8.250 nan 0.000 0.467 249 L N 4.029 125.281 121.223 0.049 0.000 2.416 249 L HA 0.192 4.533 4.340 0.000 0.000 0.262 249 L C 1.764 178.672 176.870 0.063 0.000 1.093 249 L CA -0.800 54.074 54.840 0.056 0.000 0.801 249 L CB 1.403 43.503 42.059 0.068 0.000 1.191 249 L HN 0.522 nan 8.230 nan 0.000 0.459 250 V N 1.335 121.293 119.914 0.074 0.000 2.282 250 V HA -0.315 3.805 4.120 0.000 0.000 0.249 250 V C 2.562 178.757 176.094 0.168 0.000 1.057 250 V CA 2.538 64.924 62.300 0.144 0.000 1.032 250 V CB -0.960 30.924 31.823 0.101 0.000 0.645 250 V HN 0.932 nan 8.190 nan 0.000 0.447 251 R N 0.436 120.999 120.500 0.104 0.000 2.200 251 R HA -0.174 4.166 4.340 0.000 0.000 0.234 251 R C 1.563 177.893 176.300 0.050 0.000 1.127 251 R CA 1.931 58.087 56.100 0.093 0.000 0.989 251 R CB -0.711 29.637 30.300 0.079 0.000 0.869 251 R HN 0.427 nan 8.270 nan 0.000 0.459 252 D N 0.838 121.255 120.400 0.028 0.000 2.264 252 D HA -0.026 4.614 4.640 0.000 0.000 0.208 252 D C 1.862 178.117 176.300 -0.075 0.000 0.966 252 D CA 0.998 54.992 54.000 -0.011 0.000 0.864 252 D CB 0.109 40.914 40.800 0.009 0.000 0.933 252 D HN 0.409 nan 8.370 nan 0.000 0.499 253 I N -1.032 119.456 120.570 -0.137 0.000 2.729 253 I HA -0.135 4.036 4.170 0.000 0.000 0.256 253 I C 1.274 177.059 176.117 -0.552 0.000 1.115 253 I CA 0.538 61.597 61.300 -0.401 0.000 1.446 253 I CB 0.082 37.720 38.000 -0.603 0.000 1.176 253 I HN -0.094 nan 8.210 nan 0.000 0.446 254 Y N 0.640 120.894 120.300 -0.077 0.000 2.458 254 Y HA 0.362 4.912 4.550 0.000 0.000 0.256 254 Y C 1.693 177.578 175.900 -0.025 0.000 1.159 254 Y CA 0.240 58.297 58.100 -0.073 0.000 1.261 254 Y CB 0.329 38.731 38.460 -0.097 0.000 1.119 254 Y HN 0.251 nan 8.280 nan 0.000 0.524 255 G N 0.060 108.906 108.800 0.078 0.000 2.160 255 G HA2 0.015 3.975 3.960 0.000 0.000 0.251 255 G HA3 0.015 3.975 3.960 0.000 0.000 0.251 255 G C 0.543 175.491 174.900 0.080 0.000 1.008 255 G CA 0.293 45.427 45.100 0.058 0.000 0.724 255 G HN 0.971 nan 8.290 nan 0.000 0.514 256 G N -1.236 107.630 108.800 0.110 0.000 2.455 256 G HA2 0.429 4.389 3.960 0.000 0.000 0.223 256 G HA3 0.429 4.389 3.960 0.000 0.000 0.223 256 G C -1.158 173.801 174.900 0.099 0.000 1.226 256 G CA 0.097 45.252 45.100 0.093 0.000 0.948 256 G HN 0.336 nan 8.290 nan 0.000 0.478 257 D N -0.067 120.368 120.400 0.059 0.000 2.368 257 D HA 0.290 4.930 4.640 0.000 0.000 0.240 257 D C -0.656 175.676 176.300 0.053 0.000 1.169 257 D CA 0.366 54.380 54.000 0.022 0.000 0.906 257 D CB 0.904 41.696 40.800 -0.014 0.000 1.187 257 D HN 0.226 nan 8.370 nan 0.000 0.435 258 Y N 1.991 122.166 120.300 -0.209 0.000 2.751 258 Y HA 0.093 4.643 4.550 0.000 0.000 0.333 258 Y C 1.252 177.016 175.900 -0.227 0.000 1.122 258 Y CA -1.211 56.642 58.100 -0.411 0.000 1.367 258 Y CB -0.260 37.800 38.460 -0.667 0.000 1.242 258 Y HN 0.357 nan 8.280 nan 0.000 0.505 259 E N 2.343 122.519 120.200 -0.040 0.000 2.072 259 E HA -0.244 4.106 4.350 0.000 0.000 0.191 259 E C 1.798 178.227 176.600 -0.284 0.000 0.985 259 E CA 0.988 57.310 56.400 -0.130 0.000 0.801 259 E CB -0.048 29.612 29.700 -0.067 0.000 0.750 259 E HN 0.385 nan 8.360 nan 0.000 0.452 260 R N 1.035 121.303 120.500 -0.387 0.000 2.119 260 R HA -0.158 4.183 4.340 0.000 0.000 0.246 260 R C 1.236 176.970 176.300 -0.943 0.000 1.146 260 R CA 1.714 57.437 56.100 -0.629 0.000 0.962 260 R CB -0.518 29.425 30.300 -0.595 0.000 0.863 260 R HN 0.308 nan 8.270 nan 0.000 0.442 261 F N -1.209 118.311 119.950 -0.715 0.000 2.678 261 F HA 0.358 4.885 4.527 0.000 0.000 0.305 261 F C 1.277 176.872 175.800 -0.342 0.000 1.090 261 F CA 0.229 57.918 58.000 -0.519 0.000 1.272 261 F CB 0.913 39.540 39.000 -0.621 0.000 1.060 261 F HN 0.276 nan 8.300 nan 0.000 0.576 262 G N 1.758 110.431 108.800 -0.211 0.000 2.221 262 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 262 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 262 G C -0.109 174.723 174.900 -0.114 0.000 1.041 262 G CA -0.232 44.786 45.100 -0.135 0.000 0.807 262 G HN 0.293 nan 8.290 nan 0.000 0.502 263 L N 1.677 122.836 121.223 -0.107 0.000 2.265 263 L HA 0.403 4.743 4.340 0.000 0.000 0.288 263 L C -1.395 175.363 176.870 -0.187 0.000 1.058 263 L CA -2.207 52.565 54.840 -0.113 0.000 0.809 263 L CB 1.262 43.319 42.059 -0.004 0.000 1.179 263 L HN -0.014 nan 8.230 nan 0.000 0.429 264 P HA 0.042 nan 4.420 nan 0.000 0.272 264 P C 0.682 177.684 177.300 -0.498 0.000 1.223 264 P CA -0.256 62.514 63.100 -0.551 0.000 0.784 264 P CB 1.030 32.028 31.700 -1.170 0.000 0.923 265 G N 1.947 110.589 108.800 -0.263 0.000 2.462 265 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 265 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 265 G C 1.161 176.042 174.900 -0.030 0.000 1.121 265 G CA 0.023 45.080 45.100 -0.071 0.000 0.758 265 G HN 0.744 nan 8.290 nan 0.000 0.559 266 W N 0.556 121.884 121.300 0.048 0.000 2.800 266 W HA 0.574 5.234 4.660 0.001 0.000 0.249 266 W C 0.782 177.301 176.519 -0.001 0.000 1.294 266 W CA -0.409 56.949 57.345 0.022 0.000 1.402 266 W CB -0.710 28.761 29.460 0.018 0.000 1.126 266 W HN 0.248 nan 8.180 nan 0.000 0.652 267 A N 2.203 124.864 122.820 -0.265 0.000 2.445 267 A HA 0.334 4.654 4.320 0.000 0.000 0.242 267 A C 0.097 177.662 177.584 -0.031 0.000 1.075 267 A CA -0.284 51.632 52.037 -0.202 0.000 0.777 267 A CB 0.563 19.332 19.000 -0.384 0.000 1.013 267 A HN 0.035 nan 8.150 nan 0.000 0.493 268 V N 2.476 122.381 119.914 -0.016 0.000 2.470 268 V HA 0.288 4.408 4.120 0.000 0.000 0.276 268 V C 1.362 177.481 176.094 0.042 0.000 1.040 268 V CA 0.638 62.953 62.300 0.024 0.000 1.008 268 V CB 0.381 32.220 31.823 0.027 0.000 0.990 268 V HN 1.102 nan 8.190 nan 0.000 0.477 269 A N 4.066 126.922 122.820 0.060 0.000 1.887 269 A HA 0.193 4.513 4.320 0.000 0.000 0.212 269 A C 1.248 178.883 177.584 0.085 0.000 1.198 269 A CA 0.934 53.021 52.037 0.083 0.000 0.628 269 A CB 0.148 19.200 19.000 0.086 0.000 0.847 269 A HN 0.733 nan 8.150 nan 0.000 0.449 270 S N -0.046 115.697 115.700 0.073 0.000 2.776 270 S HA 0.464 4.934 4.470 0.000 0.000 0.284 270 S C -0.715 173.933 174.600 0.079 0.000 1.160 270 S CA -0.537 57.711 58.200 0.080 0.000 1.051 270 S CB 0.868 64.108 63.200 0.066 0.000 1.037 270 S HN 0.280 nan 8.310 nan 0.000 0.485 271 S N 3.516 119.277 115.700 0.101 0.000 2.546 271 S HA 0.264 4.734 4.470 0.000 0.000 0.290 271 S C 0.246 174.968 174.600 0.203 0.000 1.290 271 S CA 0.151 58.404 58.200 0.089 0.000 1.069 271 S CB -0.570 62.730 63.200 0.166 0.000 0.846 271 S HN 0.833 nan 8.310 nan 0.000 0.495 272 F N 0.110 120.087 119.950 0.046 0.000 3.021 272 F HA -0.285 4.242 4.527 0.000 0.000 0.294 272 F C 1.784 177.590 175.800 0.011 0.000 0.761 272 F CA 0.595 58.614 58.000 0.031 0.000 1.102 272 F CB -1.847 37.168 39.000 0.025 0.000 1.380 272 F HN 0.760 nan 8.300 nan 0.000 0.387 273 G N -0.140 108.738 108.800 0.130 0.000 2.448 273 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 273 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 273 G C 1.433 176.354 174.900 0.036 0.000 1.127 273 G CA 1.035 46.177 45.100 0.069 0.000 0.766 273 G HN 0.399 nan 8.290 nan 0.000 0.552 274 N N 0.184 118.946 118.700 0.102 0.000 2.467 274 N HA 0.057 4.798 4.740 0.000 0.000 0.184 274 N C 1.818 177.416 175.510 0.147 0.000 1.106 274 N CA 0.169 53.339 53.050 0.200 0.000 0.892 274 N CB 0.057 38.668 38.487 0.207 0.000 0.969 274 N HN 0.198 nan 8.380 nan 0.000 0.454 275 M N 0.305 119.957 119.600 0.087 0.000 2.618 275 M HA 0.112 4.593 4.480 0.000 0.000 0.240 275 M C 1.641 177.917 176.300 -0.039 0.000 1.123 275 M CA 0.346 55.691 55.300 0.075 0.000 1.060 275 M CB -0.739 31.957 32.600 0.160 0.000 1.535 275 M HN 0.186 nan 8.290 nan 0.000 0.507 276 I N -2.572 117.872 120.570 -0.210 0.000 2.928 276 I HA -0.082 4.088 4.170 0.000 0.000 0.266 276 I C -0.068 175.830 176.117 -0.365 0.000 1.234 276 I CA 0.517 61.608 61.300 -0.348 0.000 1.483 276 I CB -0.438 37.269 38.000 -0.490 0.000 1.097 276 I HN -0.046 nan 8.210 nan 0.000 0.455 277 Y N 1.822 122.136 120.300 0.023 0.000 2.341 277 Y HA 0.309 4.859 4.550 0.000 0.000 0.340 277 Y C 1.433 177.343 175.900 0.017 0.000 0.997 277 Y CA -0.726 57.383 58.100 0.015 0.000 1.149 277 Y CB 1.368 39.835 38.460 0.011 0.000 1.171 277 Y HN -0.101 nan 8.280 nan 0.000 0.494 278 K N 2.609 123.098 120.400 0.148 0.000 2.044 278 K HA -0.270 4.050 4.320 0.000 0.000 0.210 278 K C 1.976 178.626 176.600 0.083 0.000 1.049 278 K CA 2.207 58.546 56.287 0.087 0.000 0.927 278 K CB 0.032 32.569 32.500 0.062 0.000 0.713 278 K HN 0.885 nan 8.250 nan 0.000 0.443 279 E N 0.349 120.603 120.200 0.089 0.000 2.153 279 E HA -0.251 4.099 4.350 0.000 0.000 0.194 279 E C 1.332 177.972 176.600 0.066 0.000 0.988 279 E CA 1.093 57.530 56.400 0.060 0.000 0.811 279 E CB -0.037 29.685 29.700 0.036 0.000 0.746 279 E HN 0.227 nan 8.360 nan 0.000 0.466 280 K N 0.866 121.329 120.400 0.106 0.000 2.062 280 K HA -0.015 4.305 4.320 0.000 0.000 0.205 280 K C 2.310 178.962 176.600 0.087 0.000 1.051 280 K CA 0.800 57.149 56.287 0.103 0.000 0.941 280 K CB -0.297 32.302 32.500 0.165 0.000 0.719 280 K HN 0.197 nan 8.250 nan 0.000 0.440 281 R N 1.155 121.708 120.500 0.088 0.000 2.120 281 R HA -0.090 4.251 4.340 0.000 0.000 0.234 281 R C 2.020 178.352 176.300 0.053 0.000 1.123 281 R CA 0.936 57.077 56.100 0.069 0.000 0.975 281 R CB -0.072 30.262 30.300 0.056 0.000 0.866 281 R HN 0.261 nan 8.270 nan 0.000 0.446 282 E N 0.443 120.672 120.200 0.047 0.000 2.106 282 E HA -0.128 4.222 4.350 0.000 0.000 0.192 282 E C 1.987 178.605 176.600 0.031 0.000 0.984 282 E CA 1.728 58.149 56.400 0.035 0.000 0.806 282 E CB -0.094 29.624 29.700 0.030 0.000 0.750 282 E HN 0.359 nan 8.360 nan 0.000 0.458 283 S N 0.243 115.964 115.700 0.034 0.000 2.486 283 S HA 0.056 4.526 4.470 0.000 0.000 0.220 283 S C 1.120 175.737 174.600 0.029 0.000 1.011 283 S CA -0.275 57.941 58.200 0.027 0.000 0.921 283 S CB 0.026 63.240 63.200 0.024 0.000 0.785 283 S HN 0.021 nan 8.310 nan 0.000 0.517 284 V N 4.050 123.988 119.914 0.040 0.000 2.655 284 V HA 0.415 4.535 4.120 0.000 0.000 0.300 284 V C 0.535 176.652 176.094 0.038 0.000 1.044 284 V CA -0.024 62.301 62.300 0.042 0.000 1.095 284 V CB 0.917 32.777 31.823 0.062 0.000 0.952 284 V HN 0.720 nan 8.190 nan 0.000 0.485 285 S N 5.453 121.172 115.700 0.031 0.000 2.652 285 S HA 0.377 4.848 4.470 0.000 0.000 0.270 285 S C 0.878 175.501 174.600 0.037 0.000 1.243 285 S CA -0.444 57.772 58.200 0.028 0.000 0.999 285 S CB 1.204 64.415 63.200 0.017 0.000 0.973 285 S HN 0.737 nan 8.310 nan 0.000 0.544 286 K N 0.737 121.156 120.400 0.032 0.000 2.063 286 K HA -0.142 4.178 4.320 0.000 0.000 0.208 286 K C 2.023 178.648 176.600 0.042 0.000 1.048 286 K CA 1.911 58.221 56.287 0.037 0.000 0.928 286 K CB -0.274 32.240 32.500 0.023 0.000 0.713 286 K HN 0.677 nan 8.250 nan 0.000 0.442 287 E N 0.829 121.048 120.200 0.030 0.000 2.077 287 E HA -0.175 4.176 4.350 0.000 0.000 0.193 287 E C 1.606 178.226 176.600 0.034 0.000 0.989 287 E CA 1.446 57.863 56.400 0.029 0.000 0.800 287 E CB -0.022 29.685 29.700 0.012 0.000 0.746 287 E HN 0.245 nan 8.360 nan 0.000 0.452 288 D N 0.179 120.595 120.400 0.027 0.000 2.117 288 D HA -0.124 4.516 4.640 0.000 0.000 0.198 288 D C 2.008 178.328 176.300 0.033 0.000 0.982 288 D CA 0.759 54.770 54.000 0.017 0.000 0.828 288 D CB -0.192 40.615 40.800 0.011 0.000 0.967 288 D HN 0.182 nan 8.370 nan 0.000 0.464 289 L N 0.736 122.008 121.223 0.082 0.000 2.046 289 L HA -0.142 4.198 4.340 0.000 0.000 0.208 289 L C 2.563 179.548 176.870 0.192 0.000 1.077 289 L CA 1.090 56.032 54.840 0.169 0.000 0.747 289 L CB -0.437 41.733 42.059 0.185 0.000 0.896 289 L HN -0.016 nan 8.230 nan 0.000 0.432 290 A N 0.142 123.048 122.820 0.143 0.000 1.877 290 A HA -0.258 4.062 4.320 0.000 0.000 0.216 290 A C 2.346 180.086 177.584 0.259 0.000 1.186 290 A CA 1.874 54.025 52.037 0.190 0.000 0.620 290 A CB -0.486 18.598 19.000 0.139 0.000 0.822 290 A HN 0.265 nan 8.150 nan 0.000 0.443 291 R N 0.181 120.761 120.500 0.133 0.000 2.081 291 R HA -0.020 4.320 4.340 0.000 0.000 0.235 291 R C 2.169 178.491 176.300 0.036 0.000 1.131 291 R CA 1.927 58.070 56.100 0.072 0.000 0.960 291 R CB -0.997 29.303 30.300 0.000 0.000 0.856 291 R HN 0.402 nan 8.270 nan 0.000 0.436 292 A N -0.789 122.006 122.820 -0.042 0.000 1.908 292 A HA -0.167 4.153 4.320 0.000 0.000 0.218 292 A C 2.185 179.700 177.584 -0.115 0.000 1.181 292 A CA 2.186 54.073 52.037 -0.250 0.000 0.627 292 A CB -1.076 17.538 19.000 -0.644 0.000 0.818 292 A HN 0.490 nan 8.150 nan 0.000 0.445 293 T N 0.055 114.741 114.554 0.220 0.000 2.674 293 T HA -0.140 4.210 4.350 0.000 0.000 0.265 293 T C 1.837 176.800 174.700 0.439 0.000 1.039 293 T CA 1.479 63.871 62.100 0.488 0.000 1.150 293 T CB -0.430 68.763 68.868 0.542 0.000 0.864 293 T HN 0.273 nan 8.240 nan 0.000 0.427 294 L N 1.311 122.782 121.223 0.413 0.000 2.012 294 L HA -0.072 4.268 4.340 0.000 0.000 0.210 294 L C 2.493 179.425 176.870 0.104 0.000 1.073 294 L CA 1.560 56.471 54.840 0.120 0.000 0.748 294 L CB -0.826 41.173 42.059 -0.100 0.000 0.891 294 L HN 0.094 nan 8.230 nan 0.000 0.431 295 V N -1.070 118.886 119.914 0.071 0.000 2.358 295 V HA -0.275 3.845 4.120 0.000 0.000 0.246 295 V C 2.434 178.589 176.094 0.102 0.000 1.047 295 V CA 2.070 64.399 62.300 0.048 0.000 1.035 295 V CB -0.856 30.956 31.823 -0.019 0.000 0.658 295 V HN 0.538 nan 8.190 nan 0.000 0.452 296 T N 0.477 115.099 114.554 0.113 0.000 2.708 296 T HA -0.125 4.225 4.350 0.000 0.000 0.266 296 T C 1.885 176.690 174.700 0.176 0.000 1.037 296 T CA 1.521 63.716 62.100 0.157 0.000 1.146 296 T CB -0.202 68.802 68.868 0.226 0.000 0.865 296 T HN 0.187 nan 8.240 nan 0.000 0.435 297 I N 2.248 122.928 120.570 0.183 0.000 2.202 297 I HA -0.133 4.037 4.170 0.000 0.000 0.242 297 I C 3.015 179.203 176.117 0.119 0.000 1.091 297 I CA 1.898 63.277 61.300 0.132 0.000 1.368 297 I CB -1.948 36.124 38.000 0.119 0.000 1.058 297 I HN 0.437 nan 8.210 nan 0.000 0.410 298 T N -0.644 114.005 114.554 0.158 0.000 2.777 298 T HA -0.126 4.225 4.350 0.000 0.000 0.266 298 T C 1.759 176.596 174.700 0.228 0.000 1.040 298 T CA 1.306 63.518 62.100 0.186 0.000 1.141 298 T CB -0.471 68.506 68.868 0.183 0.000 0.868 298 T HN 0.140 nan 8.240 nan 0.000 0.444 299 N N 2.033 120.888 118.700 0.258 0.000 2.120 299 N HA -0.054 4.686 4.740 0.000 0.000 0.188 299 N C 1.893 177.662 175.510 0.431 0.000 1.024 299 N CA 1.401 54.699 53.050 0.413 0.000 0.852 299 N CB -0.792 37.912 38.487 0.361 0.000 1.003 299 N HN 0.569 nan 8.380 nan 0.000 0.424 300 N N 0.634 119.476 118.700 0.237 0.000 2.142 300 N HA 0.037 4.777 4.740 0.000 0.000 0.186 300 N C 1.656 177.172 175.510 0.011 0.000 1.023 300 N CA 0.685 53.789 53.050 0.091 0.000 0.852 300 N CB -0.076 38.457 38.487 0.078 0.000 0.998 300 N HN 0.179 nan 8.380 nan 0.000 0.424 301 I N -0.132 120.484 120.570 0.077 0.000 2.226 301 I HA -0.156 4.014 4.170 0.000 0.000 0.245 301 I C 2.335 178.528 176.117 0.127 0.000 1.100 301 I CA 1.227 62.581 61.300 0.089 0.000 1.374 301 I CB -0.697 37.385 38.000 0.136 0.000 1.057 301 I HN 0.281 nan 8.210 nan 0.000 0.413 302 G N -0.396 108.520 108.800 0.193 0.000 2.469 302 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 302 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 302 G C 1.779 176.666 174.900 -0.022 0.000 1.150 302 G CA 1.251 46.507 45.100 0.260 0.000 0.763 302 G HN 0.417 nan 8.290 nan 0.000 0.561 303 S N -0.493 114.889 115.700 -0.530 0.000 2.355 303 S HA -0.079 4.391 4.470 0.000 0.000 0.222 303 S C 2.529 176.857 174.600 -0.453 0.000 1.031 303 S CA 1.496 59.048 58.200 -1.079 0.000 0.993 303 S CB -0.305 61.890 63.200 -1.675 0.000 0.859 303 S HN 0.133 nan 8.310 nan 0.000 0.453 304 V N 2.438 122.190 119.914 -0.269 0.000 2.295 304 V HA -0.130 3.990 4.120 0.000 0.000 0.246 304 V C 2.959 178.996 176.094 -0.096 0.000 1.049 304 V CA 1.816 64.026 62.300 -0.150 0.000 1.024 304 V CB -1.497 30.269 31.823 -0.095 0.000 0.648 304 V HN 0.620 nan 8.190 nan 0.000 0.447 305 A N -0.123 122.669 122.820 -0.045 0.000 1.908 305 A HA -0.252 4.068 4.320 0.000 0.000 0.218 305 A C 2.415 179.981 177.584 -0.031 0.000 1.181 305 A CA 1.925 53.941 52.037 -0.034 0.000 0.627 305 A CB -0.566 18.473 19.000 0.064 0.000 0.818 305 A HN 0.358 nan 8.150 nan 0.000 0.445 306 R N -0.421 120.075 120.500 -0.006 0.000 2.073 306 R HA -0.049 4.292 4.340 0.000 0.000 0.234 306 R C 2.163 178.449 176.300 -0.023 0.000 1.134 306 R CA 2.056 58.164 56.100 0.013 0.000 0.952 306 R CB -0.666 29.676 30.300 0.069 0.000 0.850 306 R HN 0.657 nan 8.270 nan 0.000 0.433 307 M N -0.881 118.680 119.600 -0.065 0.000 2.159 307 M HA -0.207 4.273 4.480 0.000 0.000 0.263 307 M C 2.721 178.993 176.300 -0.047 0.000 1.063 307 M CA 1.424 56.689 55.300 -0.058 0.000 1.110 307 M CB -0.499 32.047 32.600 -0.090 0.000 1.374 307 M HN 0.246 nan 8.290 nan 0.000 0.411 308 C N 0.630 119.896 119.300 -0.057 0.000 2.429 308 C HA -0.126 4.334 4.460 0.000 0.000 0.277 308 C C 2.998 177.961 174.990 -0.045 0.000 1.262 308 C CA 1.348 60.335 59.018 -0.052 0.000 1.733 308 C CB -1.014 26.687 27.740 -0.065 0.000 2.010 308 C HN 0.601 nan 8.230 nan 0.000 0.483 309 A N -0.263 122.527 122.820 -0.049 0.000 1.902 309 A HA -0.077 4.243 4.320 0.000 0.000 0.217 309 A C 2.327 179.897 177.584 -0.022 0.000 1.181 309 A CA 2.267 54.278 52.037 -0.044 0.000 0.623 309 A CB -0.838 18.135 19.000 -0.046 0.000 0.818 309 A HN 0.465 nan 8.150 nan 0.000 0.443 310 V N 0.923 120.828 119.914 -0.015 0.000 2.295 310 V HA -0.240 3.880 4.120 0.000 0.000 0.246 310 V C 2.198 178.289 176.094 -0.004 0.000 1.049 310 V CA 2.163 64.459 62.300 -0.006 0.000 1.024 310 V CB -0.902 30.920 31.823 -0.002 0.000 0.648 310 V HN 0.553 nan 8.190 nan 0.000 0.447 311 N N -0.086 118.609 118.700 -0.009 0.000 2.331 311 N HA -0.095 4.645 4.740 0.000 0.000 0.180 311 N C 1.671 177.183 175.510 0.005 0.000 1.019 311 N CA 0.847 53.895 53.050 -0.005 0.000 0.881 311 N CB -0.133 38.348 38.487 -0.010 0.000 0.972 311 N HN 0.504 nan 8.380 nan 0.000 0.435 312 E N 0.639 120.842 120.200 0.005 0.000 2.474 312 E HA 0.071 4.421 4.350 0.000 0.000 0.194 312 E C -0.211 176.411 176.600 0.036 0.000 1.041 312 E CA -0.002 56.414 56.400 0.027 0.000 0.874 312 E CB 0.274 29.984 29.700 0.016 0.000 0.914 312 E HN 0.251 nan 8.360 nan 0.000 0.498 313 K N 0.631 121.041 120.400 0.018 0.000 3.244 313 K HA -0.174 4.146 4.320 0.000 0.000 0.270 313 K C -0.526 176.084 176.600 0.017 0.000 1.016 313 K CA 0.417 56.715 56.287 0.019 0.000 0.754 313 K CB -1.544 30.972 32.500 0.027 0.000 1.326 313 K HN 0.179 nan 8.250 nan 0.000 0.465 314 I N 1.303 121.871 120.570 -0.004 0.000 2.498 314 I HA 0.138 4.308 4.170 0.000 0.000 0.290 314 I C 0.705 176.802 176.117 -0.033 0.000 1.032 314 I CA -0.806 60.481 61.300 -0.021 0.000 1.073 314 I CB 1.599 39.566 38.000 -0.056 0.000 1.251 314 I HN 0.195 nan 8.210 nan 0.000 0.426 315 N N 5.305 123.989 118.700 -0.027 0.000 2.200 315 N HA 0.133 4.873 4.740 0.000 0.000 0.224 315 N C -0.256 175.218 175.510 -0.060 0.000 1.179 315 N CA -0.431 52.600 53.050 -0.032 0.000 0.877 315 N CB 0.490 38.973 38.487 -0.007 0.000 1.072 315 N HN 0.484 nan 8.380 nan 0.000 0.519 316 R N 0.394 120.842 120.500 -0.086 0.000 2.360 316 R HA 0.521 4.862 4.340 0.000 0.000 0.318 316 R C -1.224 174.954 176.300 -0.202 0.000 0.950 316 R CA -0.713 55.296 56.100 -0.152 0.000 0.837 316 R CB 2.275 32.515 30.300 -0.099 0.000 1.165 316 R HN -0.115 nan 8.270 nan 0.000 0.458 317 V N 4.011 123.773 119.914 -0.254 0.000 2.376 317 V HA 0.249 4.369 4.120 0.000 0.000 0.287 317 V C -0.217 175.625 176.094 -0.420 0.000 1.015 317 V CA -0.828 61.273 62.300 -0.332 0.000 0.834 317 V CB 1.738 33.390 31.823 -0.285 0.000 1.001 317 V HN 0.480 nan 8.190 nan 0.000 0.428 318 V N 6.297 125.942 119.914 -0.449 0.000 2.532 318 V HA 0.649 4.769 4.120 0.000 0.000 0.295 318 V C -0.966 174.827 176.094 -0.501 0.000 1.041 318 V CA -0.309 61.754 62.300 -0.395 0.000 0.926 318 V CB 1.634 33.298 31.823 -0.265 0.000 0.992 318 V HN 0.645 nan 8.190 nan 0.000 0.457 319 F N 5.883 125.666 119.950 -0.277 0.000 2.444 319 F HA 0.738 5.265 4.527 0.000 0.000 0.342 319 F C 0.207 176.058 175.800 0.087 0.000 1.121 319 F CA -0.404 57.544 58.000 -0.086 0.000 0.997 319 F CB 1.962 40.912 39.000 -0.083 0.000 1.130 319 F HN 0.532 nan 8.300 nan 0.000 0.454 320 V N 0.029 120.097 119.914 0.257 0.000 3.182 320 V HA 1.092 5.213 4.120 0.000 0.000 0.308 320 V C -0.263 175.976 176.094 0.241 0.000 1.240 320 V CA -0.763 61.693 62.300 0.260 0.000 1.063 320 V CB 1.319 33.272 31.823 0.217 0.000 1.076 320 V HN 1.304 nan 8.190 nan 0.000 0.446 321 G N 1.707 110.632 108.800 0.207 0.000 2.406 321 G HA2 0.040 4.001 3.960 0.000 0.000 0.680 321 G HA3 0.040 4.001 3.960 0.000 0.000 0.680 321 G C -0.229 174.773 174.900 0.171 0.000 1.338 321 G CA 0.095 45.294 45.100 0.165 0.000 0.941 321 G HN 1.995 nan 8.290 nan 0.000 0.633 322 N N -0.542 118.230 118.700 0.121 0.000 2.381 322 N HA -0.046 4.694 4.740 0.000 0.000 0.182 322 N C 1.871 177.499 175.510 0.195 0.000 1.025 322 N CA 2.023 55.138 53.050 0.107 0.000 0.888 322 N CB -0.175 38.332 38.487 0.032 0.000 0.965 322 N HN 0.631 nan 8.380 nan 0.000 0.438 323 F N 0.920 120.897 119.950 0.046 0.000 2.236 323 F HA -0.001 4.526 4.527 0.001 0.000 0.302 323 F C 1.353 177.322 175.800 0.281 0.000 1.073 323 F CA 1.009 59.094 58.000 0.142 0.000 1.336 323 F CB 0.164 39.222 39.000 0.098 0.000 1.040 323 F HN 0.046 nan 8.300 nan 0.000 0.507 324 L N -0.508 120.837 121.223 0.203 0.000 2.592 324 L HA 0.126 4.466 4.340 0.000 0.000 0.227 324 L C 1.691 178.586 176.870 0.042 0.000 1.127 324 L CA 0.138 55.023 54.840 0.076 0.000 0.884 324 L CB -0.322 41.853 42.059 0.193 0.000 1.065 324 L HN -0.022 nan 8.230 nan 0.000 0.457 325 R N -0.231 120.326 120.500 0.095 0.000 2.300 325 R HA 0.156 4.496 4.340 0.000 0.000 0.199 325 R C -0.115 176.198 176.300 0.022 0.000 0.920 325 R CA 0.078 56.214 56.100 0.059 0.000 1.046 325 R CB 0.586 30.927 30.300 0.068 0.000 0.984 325 R HN 0.062 nan 8.270 nan 0.000 0.493 326 V N 3.654 123.556 119.914 -0.020 0.000 2.334 326 V HA 0.125 4.245 4.120 0.000 0.000 0.281 326 V C -0.366 175.626 176.094 -0.169 0.000 1.016 326 V CA -1.181 61.053 62.300 -0.110 0.000 0.832 326 V CB 0.578 32.268 31.823 -0.221 0.000 0.999 326 V HN 0.584 nan 8.190 nan 0.000 0.439 327 N N 3.674 122.299 118.700 -0.125 0.000 4.978 327 N HA -0.319 4.421 4.740 0.000 0.000 0.303 327 N C 0.558 175.979 175.510 -0.148 0.000 0.902 327 N CA 1.728 54.699 53.050 -0.132 0.000 1.111 327 N CB -1.038 37.358 38.487 -0.151 0.000 0.776 327 N HN 0.920 nan 8.380 nan 0.000 0.578 328 T N -5.182 109.272 114.554 -0.167 0.000 3.040 328 T HA 0.320 4.670 4.350 0.000 0.000 0.266 328 T C 1.416 175.936 174.700 -0.300 0.000 1.005 328 T CA 0.355 62.335 62.100 -0.199 0.000 0.906 328 T CB -0.073 68.714 68.868 -0.135 0.000 1.082 328 T HN 0.527 nan 8.240 nan 0.000 0.531 329 L N 2.518 123.574 121.223 -0.280 0.000 1.990 329 L HA -0.036 4.304 4.340 0.000 0.000 0.213 329 L C 2.454 179.131 176.870 -0.322 0.000 1.072 329 L CA 1.918 56.583 54.840 -0.293 0.000 0.755 329 L CB -1.138 40.766 42.059 -0.257 0.000 0.889 329 L HN 0.279 nan 8.230 nan 0.000 0.432 330 S N -0.709 114.763 115.700 -0.380 0.000 2.359 330 S HA -0.266 4.204 4.470 0.000 0.000 0.223 330 S C 1.919 176.374 174.600 -0.241 0.000 1.039 330 S CA 2.129 60.081 58.200 -0.413 0.000 1.042 330 S CB -0.374 62.385 63.200 -0.735 0.000 0.915 330 S HN 0.479 nan 8.310 nan 0.000 0.439 331 M N 0.809 120.230 119.600 -0.298 0.000 2.086 331 M HA -0.152 4.328 4.480 0.000 0.000 0.261 331 M C 2.174 178.243 176.300 -0.384 0.000 1.067 331 M CA 1.497 56.561 55.300 -0.394 0.000 1.116 331 M CB -0.466 31.680 32.600 -0.756 0.000 1.348 331 M HN 0.190 nan 8.290 nan 0.000 0.407 332 K N 0.390 120.455 120.400 -0.559 0.000 2.097 332 K HA -0.083 4.237 4.320 0.000 0.000 0.206 332 K C 1.853 178.333 176.600 -0.201 0.000 1.049 332 K CA 1.081 57.032 56.287 -0.559 0.000 0.933 332 K CB -0.222 31.903 32.500 -0.625 0.000 0.717 332 K HN 0.337 nan 8.250 nan 0.000 0.442 333 L N 0.712 121.845 121.223 -0.151 0.000 2.093 333 L HA -0.151 4.190 4.340 0.000 0.000 0.208 333 L C 2.245 179.171 176.870 0.093 0.000 1.085 333 L CA 0.875 55.699 54.840 -0.027 0.000 0.755 333 L CB -0.395 41.629 42.059 -0.059 0.000 0.904 333 L HN 0.171 nan 8.230 nan 0.000 0.435 334 L N -0.274 120.974 121.223 0.042 0.000 2.046 334 L HA -0.181 4.159 4.340 0.000 0.000 0.208 334 L C 2.922 179.790 176.870 -0.004 0.000 1.077 334 L CA 1.125 55.950 54.840 -0.025 0.000 0.747 334 L CB -0.709 41.220 42.059 -0.217 0.000 0.896 334 L HN 0.230 nan 8.230 nan 0.000 0.432 335 A N -0.470 122.428 122.820 0.131 0.000 1.883 335 A HA -0.311 4.010 4.320 0.000 0.000 0.217 335 A C 2.210 179.910 177.584 0.193 0.000 1.186 335 A CA 1.872 54.047 52.037 0.230 0.000 0.624 335 A CB -1.003 18.226 19.000 0.380 0.000 0.822 335 A HN 0.495 nan 8.150 nan 0.000 0.444 336 Y N 0.569 120.905 120.300 0.060 0.000 2.145 336 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 336 Y C 2.654 178.628 175.900 0.122 0.000 1.145 336 Y CA 1.611 59.747 58.100 0.059 0.000 1.148 336 Y CB -0.537 37.915 38.460 -0.013 0.000 0.981 336 Y HN 0.313 nan 8.280 nan 0.000 0.507 337 A N 0.144 123.099 122.820 0.226 0.000 1.877 337 A HA -0.209 4.111 4.320 0.000 0.000 0.216 337 A C 2.189 179.975 177.584 0.337 0.000 1.186 337 A CA 1.868 54.069 52.037 0.273 0.000 0.620 337 A CB -1.276 17.957 19.000 0.388 0.000 0.822 337 A HN 0.553 nan 8.150 nan 0.000 0.443 338 L N 0.154 121.529 121.223 0.253 0.000 2.093 338 L HA -0.142 4.199 4.340 0.000 0.000 0.208 338 L C 1.951 178.926 176.870 0.175 0.000 1.085 338 L CA 2.578 57.575 54.840 0.261 0.000 0.755 338 L CB -0.591 41.601 42.059 0.222 0.000 0.904 338 L HN 0.552 nan 8.230 nan 0.000 0.435 339 D N -2.186 118.268 120.400 0.090 0.000 2.117 339 D HA -0.319 4.321 4.640 0.000 0.000 0.197 339 D C 2.107 178.388 176.300 -0.031 0.000 0.987 339 D CA 1.510 55.525 54.000 0.025 0.000 0.829 339 D CB -0.218 40.585 40.800 0.004 0.000 0.961 339 D HN 0.481 nan 8.370 nan 0.000 0.460 340 Y N -0.572 119.583 120.300 -0.242 0.000 2.114 340 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 340 Y C 1.664 177.454 175.900 -0.185 0.000 1.143 340 Y CA 1.722 59.629 58.100 -0.323 0.000 1.135 340 Y CB -0.621 37.487 38.460 -0.587 0.000 0.980 340 Y HN 0.101 nan 8.280 nan 0.000 0.499 341 W N 0.232 121.518 121.300 -0.023 0.000 2.467 341 W HA -0.085 4.576 4.660 0.000 0.000 0.275 341 W C 2.658 179.104 176.519 -0.121 0.000 1.239 341 W CA 1.381 58.674 57.345 -0.087 0.000 1.266 341 W CB -0.483 29.035 29.460 0.096 0.000 1.112 341 W HN 0.246 nan 8.180 nan 0.000 0.576 342 S N 0.165 115.938 115.700 0.122 0.000 2.593 342 S HA 0.088 4.559 4.470 0.000 0.000 0.217 342 S C 0.650 175.242 174.600 -0.013 0.000 0.966 342 S CA 0.216 58.452 58.200 0.061 0.000 0.914 342 S CB -0.430 62.810 63.200 0.067 0.000 0.776 342 S HN 0.294 nan 8.310 nan 0.000 0.523 343 K N 0.790 121.136 120.400 -0.089 0.000 3.148 343 K HA -0.155 4.165 4.320 0.000 0.000 0.267 343 K C 0.886 177.462 176.600 -0.041 0.000 0.996 343 K CA 0.336 56.562 56.287 -0.102 0.000 0.737 343 K CB -2.183 30.263 32.500 -0.089 0.000 1.308 343 K HN 0.899 nan 8.250 nan 0.000 0.470 344 G N -0.430 108.356 108.800 -0.023 0.000 2.184 344 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 344 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 344 G C 0.753 175.659 174.900 0.011 0.000 0.975 344 G CA 0.596 45.700 45.100 0.006 0.000 0.642 344 G HN 0.369 nan 8.290 nan 0.000 0.536 345 Q N -0.625 119.179 119.800 0.006 0.000 2.331 345 Q HA 0.289 4.629 4.340 0.000 0.000 0.203 345 Q C 1.447 177.448 176.000 0.003 0.000 0.944 345 Q CA 0.800 56.607 55.803 0.006 0.000 0.892 345 Q CB 0.253 28.994 28.738 0.006 0.000 0.983 345 Q HN 0.675 nan 8.270 nan 0.000 0.482 346 L N 0.715 121.944 121.223 0.009 0.000 2.342 346 L HA 0.430 4.770 4.340 0.000 0.000 0.271 346 L C -0.307 176.557 176.870 -0.010 0.000 1.008 346 L CA -0.676 54.161 54.840 -0.006 0.000 0.818 346 L CB 1.848 43.916 42.059 0.017 0.000 1.296 346 L HN -0.278 nan 8.230 nan 0.000 0.427 347 K N 1.696 122.047 120.400 -0.082 0.000 2.244 347 K HA 0.640 4.960 4.320 0.000 0.000 0.260 347 K C -0.523 176.033 176.600 -0.074 0.000 0.951 347 K CA -0.639 55.602 56.287 -0.076 0.000 0.826 347 K CB 2.151 34.477 32.500 -0.289 0.000 1.108 347 K HN 0.655 nan 8.250 nan 0.000 0.433 348 A N 4.351 127.197 122.820 0.044 0.000 2.492 348 A HA 0.223 4.543 4.320 0.000 0.000 0.254 348 A C -0.200 177.208 177.584 -0.294 0.000 1.091 348 A CA -0.109 51.901 52.037 -0.044 0.000 0.768 348 A CB -0.210 18.679 19.000 -0.185 0.000 1.028 348 A HN 0.657 nan 8.150 nan 0.000 0.498 349 L N 2.088 123.036 121.223 -0.457 0.000 2.334 349 L HA 0.733 5.074 4.340 0.000 0.000 0.275 349 L C -0.701 175.692 176.870 -0.796 0.000 1.036 349 L CA -0.379 54.149 54.840 -0.521 0.000 0.807 349 L CB 1.323 43.098 42.059 -0.474 0.000 1.231 349 L HN 0.701 nan 8.230 nan 0.000 0.438 350 F N 1.455 121.219 119.950 -0.311 0.000 2.629 350 F HA 0.676 5.204 4.527 0.000 0.000 0.316 350 F C -0.494 175.026 175.800 -0.466 0.000 1.081 350 F CA -0.762 56.988 58.000 -0.416 0.000 0.954 350 F CB 1.843 40.411 39.000 -0.720 0.000 1.337 350 F HN 0.114 nan 8.300 nan 0.000 0.474 351 L N 1.304 122.570 121.223 0.071 0.000 2.408 351 L HA 0.428 4.768 4.340 0.000 0.000 0.268 351 L C 0.758 177.835 176.870 0.345 0.000 0.986 351 L CA -0.793 54.199 54.840 0.253 0.000 0.820 351 L CB 2.075 44.386 42.059 0.420 0.000 1.303 351 L HN 0.616 nan 8.230 nan 0.000 0.411 352 E N 0.533 120.956 120.200 0.372 0.000 2.118 352 E HA -0.193 4.157 4.350 0.000 0.000 0.195 352 E C 0.854 177.342 176.600 -0.187 0.000 0.992 352 E CA 1.667 58.165 56.400 0.163 0.000 0.804 352 E CB 0.043 29.795 29.700 0.088 0.000 0.741 352 E HN 0.582 nan 8.360 nan 0.000 0.458 353 H N 0.330 119.250 119.070 -0.249 0.000 2.538 353 H HA 0.105 4.662 4.556 0.000 0.000 0.286 353 H C 0.313 175.130 175.328 -0.851 0.000 1.035 353 H CA -0.174 55.527 56.048 -0.579 0.000 1.169 353 H CB 0.061 29.400 29.762 -0.705 0.000 1.417 353 H HN -0.043 nan 8.280 nan 0.000 0.567 354 E N 0.817 120.761 120.200 -0.428 0.000 2.529 354 E HA -0.002 4.348 4.350 0.000 0.000 0.259 354 E C 1.136 177.539 176.600 -0.329 0.000 0.966 354 E CA 1.165 57.359 56.400 -0.344 0.000 0.937 354 E CB 0.292 30.029 29.700 0.063 0.000 0.923 354 E HN 0.750 nan 8.360 nan 0.000 0.468 355 G N 4.336 112.932 108.800 -0.341 0.000 2.238 355 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 355 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 355 G C 0.626 175.206 174.900 -0.534 0.000 0.996 355 G CA 0.252 45.136 45.100 -0.360 0.000 0.632 355 G HN 0.573 nan 8.290 nan 0.000 0.503 356 Y N -0.235 119.857 120.300 -0.346 0.000 2.481 356 Y HA 0.444 4.994 4.550 0.000 0.000 0.247 356 Y C 2.079 177.962 175.900 -0.028 0.000 1.151 356 Y CA -0.399 57.612 58.100 -0.148 0.000 1.238 356 Y CB 0.202 38.575 38.460 -0.144 0.000 1.179 356 Y HN 0.193 nan 8.280 nan 0.000 0.524 357 F N -0.370 119.683 119.950 0.172 0.000 2.186 357 F HA -0.058 4.469 4.527 0.000 0.000 0.299 357 F C 2.383 178.249 175.800 0.111 0.000 1.090 357 F CA 1.262 59.342 58.000 0.134 0.000 1.307 357 F CB -1.123 37.918 39.000 0.069 0.000 1.019 357 F HN 0.044 nan 8.300 nan 0.000 0.489 358 G N -0.281 108.666 108.800 0.244 0.000 2.421 358 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 358 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 358 G C 1.950 176.941 174.900 0.152 0.000 1.171 358 G CA 0.966 46.154 45.100 0.147 0.000 0.775 358 G HN 0.452 nan 8.290 nan 0.000 0.543 359 A N 0.095 123.026 122.820 0.186 0.000 1.908 359 A HA 0.026 4.346 4.320 0.000 0.000 0.218 359 A C 2.620 180.347 177.584 0.237 0.000 1.181 359 A CA 1.985 54.154 52.037 0.221 0.000 0.627 359 A CB -0.705 18.486 19.000 0.319 0.000 0.818 359 A HN 0.277 nan 8.150 nan 0.000 0.445 360 V N -0.208 119.882 119.914 0.294 0.000 2.358 360 V HA -0.161 3.959 4.120 0.000 0.000 0.246 360 V C 2.809 178.989 176.094 0.143 0.000 1.047 360 V CA 1.958 64.407 62.300 0.249 0.000 1.035 360 V CB -1.391 30.652 31.823 0.367 0.000 0.658 360 V HN 0.621 nan 8.190 nan 0.000 0.452 361 G N -0.488 108.404 108.800 0.152 0.000 2.422 361 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 361 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 361 G C 1.769 176.712 174.900 0.072 0.000 1.146 361 G CA 0.998 46.151 45.100 0.088 0.000 0.769 361 G HN 0.597 nan 8.290 nan 0.000 0.547 362 A N 0.571 123.445 122.820 0.090 0.000 1.902 362 A HA 0.045 4.365 4.320 0.000 0.000 0.217 362 A C 2.369 180.014 177.584 0.102 0.000 1.181 362 A CA 1.455 53.541 52.037 0.082 0.000 0.623 362 A CB -0.476 18.576 19.000 0.086 0.000 0.818 362 A HN 0.402 nan 8.150 nan 0.000 0.443 363 L N -0.560 120.741 121.223 0.130 0.000 2.042 363 L HA -0.164 4.176 4.340 0.000 0.000 0.210 363 L C 2.343 179.291 176.870 0.130 0.000 1.076 363 L CA 1.493 56.425 54.840 0.153 0.000 0.749 363 L CB -0.198 41.954 42.059 0.155 0.000 0.893 363 L HN 0.434 nan 8.230 nan 0.000 0.432 364 L N -0.541 120.721 121.223 0.066 0.000 2.156 364 L HA 0.130 4.471 4.340 0.000 0.000 0.208 364 L C 1.268 178.168 176.870 0.051 0.000 1.095 364 L CA 0.478 55.367 54.840 0.081 0.000 0.770 364 L CB -0.961 41.052 42.059 -0.076 0.000 0.914 364 L HN 0.531 nan 8.230 nan 0.000 0.439 365 G N 0.000 108.818 108.800 0.029 0.000 5.446 365 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 365 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 365 G CA 0.000 45.108 45.100 0.013 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925