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 1mpy_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNKGVMRPGH VQLRVLDMSK ALEHYVELLG LIEMDRDDQG RVYLKAWTEV DATA SEQUENCE DKFSLVLREA DEPGMDFMGF KVVDEDALRQ LERDLMAYGC AVEQLPAGEL DATA SEQUENCE NSCGRRVRFQ APSGHHFELY ADKEYTGKWG LNDVNPEAWP RDLKGMAAVR DATA SEQUENCE FDHALMYGDE LPATYDLFTK VLGFYLAEQV LDENGTRVAQ FLSLSTKAHD DATA SEQUENCE VAFIHHPEKG RLHHVSFHLE TWEDLLRAAD LISMTDTSID IGPTRHGLTH DATA SEQUENCE GKTIYFFDPS GNRNEVFCGG DYNYPDHKPV TWTTDQLGKA IFYHDRILNE DATA SEQUENCE RFMTVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 N N 0.668 119.312 118.700 -0.093 0.000 2.171 2 N HA -0.058 4.681 4.740 -0.002 0.000 0.184 2 N C 1.103 176.569 175.510 -0.073 0.000 1.021 2 N CA 1.092 54.101 53.050 -0.069 0.000 0.854 2 N CB 0.266 38.722 38.487 -0.051 0.000 0.994 2 N HN 0.087 nan 8.380 nan 0.000 0.426 3 K N -0.211 120.133 120.400 -0.093 0.000 2.417 3 K HA 0.249 4.568 4.320 -0.002 0.000 0.196 3 K C 0.665 177.213 176.600 -0.086 0.000 1.023 3 K CA 0.237 56.472 56.287 -0.086 0.000 1.122 3 K CB 0.495 32.938 32.500 -0.096 0.000 0.850 3 K HN 0.286 nan 8.250 nan 0.000 0.521 4 G N 0.773 109.515 108.800 -0.097 0.000 2.131 4 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.201 4 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.201 4 G C -0.142 174.691 174.900 -0.111 0.000 1.000 4 G CA -0.107 44.941 45.100 -0.087 0.000 0.680 4 G HN 0.087 nan 8.290 nan 0.000 0.514 5 V N 1.736 121.546 119.914 -0.173 0.000 2.406 5 V HA 0.485 4.604 4.120 -0.002 0.000 0.272 5 V C 1.472 177.422 176.094 -0.240 0.000 1.043 5 V CA 0.088 62.256 62.300 -0.219 0.000 0.915 5 V CB 1.309 32.916 31.823 -0.361 0.000 0.988 5 V HN 0.367 nan 8.190 nan 0.000 0.466 6 M N 4.296 123.804 119.600 -0.153 0.000 2.384 6 M HA 0.265 4.744 4.480 -0.002 0.000 0.258 6 M C 0.831 177.072 176.300 -0.098 0.000 1.130 6 M CA 1.192 56.421 55.300 -0.118 0.000 1.187 6 M CB 0.198 32.754 32.600 -0.072 0.000 1.307 6 M HN 0.757 nan 8.290 nan 0.000 0.468 7 R N -0.251 120.239 120.500 -0.016 0.000 2.741 7 R HA 0.439 4.778 4.340 -0.002 0.000 0.276 7 R C -3.303 173.150 176.300 0.254 0.000 1.028 7 R CA -1.635 54.505 56.100 0.067 0.000 0.865 7 R CB 0.539 30.846 30.300 0.013 0.000 1.268 7 R HN -0.214 nan 8.270 nan 0.000 0.475 8 P HA 0.174 nan 4.420 nan 0.000 0.276 8 P C -0.120 177.337 177.300 0.263 0.000 1.235 8 P CA 0.104 63.381 63.100 0.296 0.000 0.772 8 P CB 1.329 33.082 31.700 0.088 0.000 0.871 9 G N 1.857 110.837 108.800 0.301 0.000 2.724 9 G HA2 0.087 4.046 3.960 -0.002 0.000 0.205 9 G HA3 0.087 4.046 3.960 -0.002 0.000 0.205 9 G C 0.080 175.240 174.900 0.432 0.000 1.112 9 G CA 0.310 45.662 45.100 0.420 0.000 0.793 9 G HN 0.721 nan 8.290 nan 0.000 0.526 10 H N -2.827 116.449 119.070 0.343 0.000 3.024 10 H HA 0.552 5.107 4.556 -0.002 0.000 0.324 10 H C -2.478 172.836 175.328 -0.024 0.000 1.347 10 H CA -0.761 55.376 56.048 0.148 0.000 1.182 10 H CB 1.373 31.301 29.762 0.277 0.000 1.889 10 H HN 0.208 nan 8.280 nan 0.000 0.528 11 V N 1.474 121.304 119.914 -0.139 0.000 2.711 11 V HA 0.258 4.377 4.120 -0.002 0.000 0.304 11 V C -1.093 174.746 176.094 -0.425 0.000 1.097 11 V CA -0.446 61.657 62.300 -0.328 0.000 0.906 11 V CB 1.942 33.471 31.823 -0.490 0.000 1.015 11 V HN 0.925 nan 8.190 nan 0.000 0.427 12 Q N 6.036 125.448 119.800 -0.646 0.000 2.368 12 Q HA 0.568 4.907 4.340 -0.002 0.000 0.256 12 Q C -1.556 174.139 176.000 -0.508 0.000 0.980 12 Q CA -0.492 54.896 55.803 -0.692 0.000 0.887 12 Q CB 1.361 29.429 28.738 -1.117 0.000 1.221 12 Q HN 0.813 nan 8.270 nan 0.000 0.458 13 L N 4.197 125.193 121.223 -0.380 0.000 2.307 13 L HA 0.525 4.864 4.340 -0.002 0.000 0.282 13 L C 0.129 176.874 176.870 -0.208 0.000 1.051 13 L CA -0.690 53.992 54.840 -0.264 0.000 0.804 13 L CB 1.368 43.291 42.059 -0.227 0.000 1.197 13 L HN 0.573 nan 8.230 nan 0.000 0.431 14 R N 2.287 122.697 120.500 -0.150 0.000 2.357 14 R HA 0.534 4.873 4.340 -0.002 0.000 0.296 14 R C -0.699 175.557 176.300 -0.073 0.000 1.052 14 R CA -0.441 55.593 56.100 -0.110 0.000 0.988 14 R CB 1.637 31.885 30.300 -0.086 0.000 1.025 14 R HN 0.484 nan 8.270 nan 0.000 0.469 15 V N 0.331 120.210 119.914 -0.059 0.000 3.040 15 V HA 0.320 4.439 4.120 -0.002 0.000 0.312 15 V C 0.447 176.523 176.094 -0.031 0.000 1.115 15 V CA -1.016 61.269 62.300 -0.026 0.000 0.998 15 V CB 1.839 33.664 31.823 0.004 0.000 1.042 15 V HN 0.499 nan 8.190 nan 0.000 0.433 16 L N 0.682 121.890 121.223 -0.025 0.000 2.127 16 L HA 0.339 4.678 4.340 -0.002 0.000 0.203 16 L C 0.781 177.638 176.870 -0.022 0.000 1.080 16 L CA 1.661 56.484 54.840 -0.027 0.000 0.768 16 L CB -0.926 41.115 42.059 -0.030 0.000 0.924 16 L HN 1.029 nan 8.230 nan 0.000 0.444 17 D N -1.209 119.181 120.400 -0.015 0.000 2.549 17 D HA 0.182 4.822 4.640 -0.002 0.000 0.251 17 D C 0.765 177.066 176.300 0.001 0.000 1.153 17 D CA -0.324 53.670 54.000 -0.010 0.000 0.861 17 D CB 1.580 42.374 40.800 -0.010 0.000 1.207 17 D HN -0.088 nan 8.370 nan 0.000 0.543 18 M N 2.594 122.192 119.600 -0.003 0.000 2.159 18 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 18 M C 1.418 177.730 176.300 0.019 0.000 1.063 18 M CA 1.603 56.906 55.300 0.004 0.000 1.110 18 M CB -0.178 32.415 32.600 -0.011 0.000 1.374 18 M HN 0.340 nan 8.290 nan 0.000 0.411 19 S N 0.207 115.915 115.700 0.012 0.000 2.355 19 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 19 S C 1.880 176.494 174.600 0.023 0.000 1.031 19 S CA 1.328 59.537 58.200 0.015 0.000 0.993 19 S CB -0.338 62.866 63.200 0.007 0.000 0.859 19 S HN 0.511 nan 8.310 nan 0.000 0.453 20 K N 1.416 121.827 120.400 0.018 0.000 2.103 20 K HA 0.109 4.428 4.320 -0.002 0.000 0.204 20 K C 2.441 179.066 176.600 0.042 0.000 1.052 20 K CA 1.001 57.300 56.287 0.020 0.000 0.945 20 K CB -0.314 32.187 32.500 0.002 0.000 0.722 20 K HN 0.328 nan 8.250 nan 0.000 0.443 21 A N 1.461 124.315 122.820 0.055 0.000 1.902 21 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 21 A C 2.093 179.800 177.584 0.205 0.000 1.181 21 A CA 1.151 53.263 52.037 0.124 0.000 0.623 21 A CB -0.453 18.636 19.000 0.148 0.000 0.818 21 A HN 0.104 nan 8.150 nan 0.000 0.443 22 L N 0.151 121.455 121.223 0.135 0.000 2.046 22 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 22 L C 2.487 179.408 176.870 0.085 0.000 1.077 22 L CA 2.343 57.254 54.840 0.118 0.000 0.747 22 L CB -0.676 41.418 42.059 0.058 0.000 0.896 22 L HN 0.661 nan 8.230 nan 0.000 0.432 23 E N -1.466 118.769 120.200 0.058 0.000 2.118 23 E HA -0.322 4.027 4.350 -0.002 0.000 0.195 23 E C 2.134 178.742 176.600 0.014 0.000 0.992 23 E CA 1.546 57.962 56.400 0.027 0.000 0.804 23 E CB -0.074 29.640 29.700 0.024 0.000 0.741 23 E HN 0.689 nan 8.360 nan 0.000 0.458 24 H N -0.880 118.139 119.070 -0.086 0.000 2.276 24 H HA -0.132 4.423 4.556 -0.002 0.000 0.301 24 H C 1.588 176.762 175.328 -0.257 0.000 1.073 24 H CA 2.205 58.137 56.048 -0.193 0.000 1.311 24 H CB -0.388 29.194 29.762 -0.300 0.000 1.379 24 H HN 0.166 nan 8.280 nan 0.000 0.494 25 Y N -0.236 120.061 120.300 -0.006 0.000 2.421 25 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 25 Y C 2.640 178.440 175.900 -0.166 0.000 1.136 25 Y CA 1.238 59.264 58.100 -0.124 0.000 1.255 25 Y CB -0.127 38.303 38.460 -0.050 0.000 0.991 25 Y HN 0.351 nan 8.280 nan 0.000 0.552 26 V N -3.492 116.418 119.914 -0.007 0.000 2.922 26 V HA 0.080 4.199 4.120 -0.002 0.000 0.242 26 V C 1.713 177.754 176.094 -0.090 0.000 1.094 26 V CA 0.917 63.186 62.300 -0.053 0.000 1.106 26 V CB 0.048 31.850 31.823 -0.035 0.000 0.799 26 V HN 0.041 nan 8.190 nan 0.000 0.474 27 E N 0.400 120.546 120.200 -0.090 0.000 2.190 27 E HA 0.151 4.500 4.350 -0.002 0.000 0.191 27 E C 2.021 178.542 176.600 -0.132 0.000 0.978 27 E CA 0.975 57.320 56.400 -0.093 0.000 0.839 27 E CB 0.324 29.985 29.700 -0.065 0.000 0.787 27 E HN 0.565 nan 8.360 nan 0.000 0.473 28 L N 0.047 121.149 121.223 -0.201 0.000 2.265 28 L HA 0.103 4.442 4.340 -0.002 0.000 0.195 28 L C 2.265 178.986 176.870 -0.250 0.000 1.083 28 L CA 0.415 55.101 54.840 -0.256 0.000 0.798 28 L CB -0.187 41.640 42.059 -0.386 0.000 0.989 28 L HN 0.097 nan 8.230 nan 0.000 0.472 29 L N 0.078 121.125 121.223 -0.294 0.000 2.201 29 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 29 L C 1.218 178.006 176.870 -0.137 0.000 1.105 29 L CA 0.963 55.678 54.840 -0.208 0.000 0.775 29 L CB -0.605 41.295 42.059 -0.265 0.000 0.913 29 L HN 0.655 nan 8.230 nan 0.000 0.440 30 G N 0.460 109.182 108.800 -0.130 0.000 2.182 30 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.248 30 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.248 30 G C -0.224 174.619 174.900 -0.095 0.000 1.042 30 G CA -0.268 44.772 45.100 -0.100 0.000 0.775 30 G HN 0.085 nan 8.290 nan 0.000 0.501 31 L N -0.227 120.933 121.223 -0.105 0.000 2.399 31 L HA 0.717 5.056 4.340 -0.002 0.000 0.266 31 L C 0.710 177.488 176.870 -0.153 0.000 1.114 31 L CA -0.844 53.938 54.840 -0.096 0.000 0.804 31 L CB 1.159 43.171 42.059 -0.078 0.000 1.146 31 L HN 0.149 nan 8.230 nan 0.000 0.451 32 I N 1.552 122.007 120.570 -0.192 0.000 2.336 32 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 32 I C 0.336 176.387 176.117 -0.110 0.000 0.991 32 I CA -0.256 60.873 61.300 -0.285 0.000 1.227 32 I CB 1.075 38.717 38.000 -0.596 0.000 1.366 32 I HN 0.519 nan 8.210 nan 0.000 0.466 33 E N 6.033 126.189 120.200 -0.073 0.000 2.217 33 E HA 0.113 4.462 4.350 -0.002 0.000 0.279 33 E C 0.268 176.890 176.600 0.038 0.000 1.068 33 E CA -0.215 56.185 56.400 -0.001 0.000 0.882 33 E CB 0.613 30.314 29.700 0.002 0.000 1.039 33 E HN 0.523 nan 8.360 nan 0.000 0.418 34 M N 2.485 122.134 119.600 0.082 0.000 2.615 34 M HA 0.219 4.698 4.480 -0.002 0.000 0.262 34 M C 0.038 176.379 176.300 0.068 0.000 1.198 34 M CA 0.436 55.798 55.300 0.104 0.000 1.165 34 M CB -0.334 32.359 32.600 0.154 0.000 1.310 34 M HN 0.510 nan 8.290 nan 0.000 0.494 35 D N -0.362 120.075 120.400 0.062 0.000 2.692 35 D HA 0.496 5.135 4.640 -0.002 0.000 0.290 35 D C -1.383 174.965 176.300 0.080 0.000 1.281 35 D CA -0.421 53.567 54.000 -0.021 0.000 0.804 35 D CB 1.639 42.300 40.800 -0.232 0.000 1.331 35 D HN -0.066 nan 8.370 nan 0.000 0.432 36 R N 0.515 121.031 120.500 0.026 0.000 2.535 36 R HA 0.468 4.807 4.340 -0.002 0.000 0.274 36 R C -1.295 175.043 176.300 0.064 0.000 1.090 36 R CA -0.819 55.350 56.100 0.115 0.000 0.930 36 R CB 1.539 31.876 30.300 0.061 0.000 1.223 36 R HN 0.543 nan 8.270 nan 0.000 0.441 37 D N -0.127 120.361 120.400 0.147 0.000 2.569 37 D HA 0.091 4.730 4.640 -0.002 0.000 0.266 37 D C 0.379 176.704 176.300 0.042 0.000 1.164 37 D CA -0.687 53.357 54.000 0.074 0.000 1.071 37 D CB 0.472 41.344 40.800 0.121 0.000 1.183 37 D HN 0.482 nan 8.370 nan 0.000 0.613 38 D N -1.696 118.719 120.400 0.024 0.000 2.371 38 D HA -0.133 4.506 4.640 -0.002 0.000 0.221 38 D C 1.095 177.400 176.300 0.008 0.000 0.986 38 D CA 0.846 54.853 54.000 0.012 0.000 0.899 38 D CB -0.337 40.467 40.800 0.007 0.000 0.902 38 D HN 0.451 nan 8.370 nan 0.000 0.530 39 Q N -0.564 119.242 119.800 0.011 0.000 2.319 39 Q HA 0.298 4.637 4.340 -0.002 0.000 0.202 39 Q C 1.000 176.990 176.000 -0.017 0.000 0.896 39 Q CA 0.335 56.135 55.803 -0.005 0.000 0.942 39 Q CB 0.622 29.355 28.738 -0.009 0.000 1.083 39 Q HN 0.407 nan 8.270 nan 0.000 0.510 40 G N 1.501 110.296 108.800 -0.008 0.000 2.137 40 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.237 40 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.237 40 G C -0.289 174.584 174.900 -0.045 0.000 1.002 40 G CA -0.165 44.924 45.100 -0.018 0.000 0.702 40 G HN 0.196 nan 8.290 nan 0.000 0.515 41 R N -0.854 119.610 120.500 -0.061 0.000 2.486 41 R HA 0.726 5.065 4.340 -0.002 0.000 0.286 41 R C -0.011 176.209 176.300 -0.135 0.000 0.999 41 R CA -0.467 55.529 56.100 -0.173 0.000 0.993 41 R CB 2.450 32.550 30.300 -0.333 0.000 1.084 41 R HN 0.453 nan 8.270 nan 0.000 0.487 42 V N 3.293 123.085 119.914 -0.203 0.000 2.555 42 V HA 0.478 4.597 4.120 -0.002 0.000 0.302 42 V C -1.500 174.455 176.094 -0.232 0.000 1.038 42 V CA -0.662 61.592 62.300 -0.076 0.000 0.887 42 V CB 1.093 32.897 31.823 -0.032 0.000 0.991 42 V HN 0.598 nan 8.190 nan 0.000 0.434 43 Y N 6.469 126.656 120.300 -0.189 0.000 2.330 43 Y HA 0.773 5.322 4.550 -0.002 0.000 0.336 43 Y C -0.075 175.775 175.900 -0.083 0.000 1.036 43 Y CA -0.794 57.165 58.100 -0.235 0.000 1.125 43 Y CB 1.530 39.784 38.460 -0.344 0.000 1.194 43 Y HN 0.526 nan 8.280 nan 0.000 0.469 44 L N 3.520 124.787 121.223 0.074 0.000 2.309 44 L HA 0.704 5.043 4.340 -0.002 0.000 0.261 44 L C -0.569 176.383 176.870 0.137 0.000 1.021 44 L CA -1.000 53.881 54.840 0.068 0.000 0.823 44 L CB 2.278 44.325 42.059 -0.021 0.000 1.366 44 L HN 0.677 nan 8.230 nan 0.000 0.423 45 K N 0.176 120.635 120.400 0.098 0.000 2.499 45 K HA 0.988 5.307 4.320 -0.002 0.000 0.277 45 K C -1.564 175.096 176.600 0.100 0.000 1.025 45 K CA -0.944 55.425 56.287 0.136 0.000 0.900 45 K CB 1.889 34.486 32.500 0.162 0.000 1.494 45 K HN 0.560 nan 8.250 nan 0.000 0.442 46 A N 0.593 123.498 122.820 0.141 0.000 2.311 46 A HA 0.386 4.705 4.320 -0.002 0.000 0.334 46 A C 0.338 178.022 177.584 0.166 0.000 1.139 46 A CA -0.869 51.250 52.037 0.137 0.000 0.830 46 A CB 0.062 19.141 19.000 0.133 0.000 1.234 46 A HN 1.020 nan 8.150 nan 0.000 0.483 47 W N 0.771 122.171 121.300 0.167 0.000 2.584 47 W HA -0.067 4.592 4.660 -0.001 0.000 0.264 47 W C 0.830 177.497 176.519 0.247 0.000 1.264 47 W CA 1.667 59.188 57.345 0.293 0.000 1.306 47 W CB -1.172 28.531 29.460 0.403 0.000 1.110 47 W HN 0.695 nan 8.180 nan 0.000 0.606 48 T N -1.169 112.927 114.554 -0.764 0.000 3.088 48 T HA 0.047 4.396 4.350 -0.002 0.000 0.259 48 T C 0.477 175.042 174.700 -0.226 0.000 1.122 48 T CA 0.145 61.829 62.100 -0.693 0.000 1.095 48 T CB -0.285 68.101 68.868 -0.803 0.000 0.930 48 T HN 0.118 nan 8.240 nan 0.000 0.508 49 E N 0.484 120.618 120.200 -0.111 0.000 2.338 49 E HA 0.268 4.617 4.350 -0.002 0.000 0.272 49 E C 0.397 176.970 176.600 -0.045 0.000 1.029 49 E CA -0.392 55.984 56.400 -0.039 0.000 0.872 49 E CB 1.902 31.621 29.700 0.031 0.000 1.015 49 E HN -0.054 nan 8.360 nan 0.000 0.417 50 V N 2.660 122.489 119.914 -0.141 0.000 2.878 50 V HA -0.074 4.045 4.120 -0.002 0.000 0.250 50 V C 0.287 176.098 176.094 -0.471 0.000 1.075 50 V CA 1.154 63.236 62.300 -0.364 0.000 1.096 50 V CB 0.095 31.627 31.823 -0.485 0.000 0.724 50 V HN 0.610 nan 8.190 nan 0.000 0.467 51 D N -0.701 119.554 120.400 -0.241 0.000 2.423 51 D HA 0.190 4.829 4.640 -0.002 0.000 0.255 51 D C 1.193 177.458 176.300 -0.059 0.000 1.174 51 D CA -0.434 53.471 54.000 -0.158 0.000 1.008 51 D CB 0.653 41.396 40.800 -0.095 0.000 1.101 51 D HN -0.193 nan 8.370 nan 0.000 0.516 52 K N -0.191 120.181 120.400 -0.046 0.000 1.991 52 K HA -0.086 4.233 4.320 -0.002 0.000 0.212 52 K C 0.720 177.432 176.600 0.187 0.000 1.049 52 K CA 1.372 57.703 56.287 0.075 0.000 0.932 52 K CB -0.108 32.464 32.500 0.120 0.000 0.717 52 K HN 0.507 nan 8.250 nan 0.000 0.441 53 F N -3.175 116.836 119.950 0.100 0.000 2.692 53 F HA 0.374 4.900 4.527 -0.002 0.000 0.320 53 F C 0.600 176.485 175.800 0.142 0.000 1.123 53 F CA -0.474 57.597 58.000 0.118 0.000 0.961 53 F CB 1.288 40.381 39.000 0.155 0.000 1.383 53 F HN -0.103 nan 8.300 nan 0.000 0.483 54 S N -0.138 115.815 115.700 0.423 0.000 2.658 54 S HA 0.393 4.862 4.470 -0.002 0.000 0.277 54 S C -0.810 173.878 174.600 0.148 0.000 1.078 54 S CA 0.025 58.412 58.200 0.312 0.000 1.124 54 S CB 0.416 63.799 63.200 0.305 0.000 1.016 54 S HN 0.713 nan 8.310 nan 0.000 0.543 55 L N 2.586 123.868 121.223 0.099 0.000 2.376 55 L HA 0.828 5.167 4.340 -0.002 0.000 0.275 55 L C -1.132 175.596 176.870 -0.235 0.000 0.987 55 L CA -0.789 53.964 54.840 -0.145 0.000 0.828 55 L CB 2.044 43.980 42.059 -0.205 0.000 1.249 55 L HN 0.178 nan 8.230 nan 0.000 0.409 56 V N 6.484 126.169 119.914 -0.382 0.000 2.378 56 V HA 0.560 4.679 4.120 -0.002 0.000 0.288 56 V C -0.949 174.853 176.094 -0.488 0.000 1.016 56 V CA -0.529 61.412 62.300 -0.598 0.000 0.840 56 V CB 1.493 32.769 31.823 -0.911 0.000 0.994 56 V HN 0.695 nan 8.190 nan 0.000 0.431 57 L N 6.710 127.683 121.223 -0.417 0.000 2.371 57 L HA 0.643 4.982 4.340 -0.002 0.000 0.272 57 L C 0.316 177.022 176.870 -0.274 0.000 1.124 57 L CA 0.374 55.033 54.840 -0.302 0.000 0.816 57 L CB 1.114 43.049 42.059 -0.207 0.000 1.129 57 L HN 0.810 nan 8.230 nan 0.000 0.448 58 R N 2.373 122.748 120.500 -0.208 0.000 2.515 58 R HA 0.249 4.588 4.340 -0.002 0.000 0.291 58 R C -0.865 175.369 176.300 -0.110 0.000 1.046 58 R CA -0.556 55.444 56.100 -0.167 0.000 0.914 58 R CB 1.137 31.328 30.300 -0.181 0.000 1.191 58 R HN 0.717 nan 8.270 nan 0.000 0.435 59 E N 3.319 123.469 120.200 -0.083 0.000 2.265 59 E HA 0.342 4.691 4.350 -0.002 0.000 0.272 59 E C -1.081 175.488 176.600 -0.053 0.000 1.067 59 E CA 0.049 56.414 56.400 -0.057 0.000 0.900 59 E CB 1.002 30.675 29.700 -0.044 0.000 1.017 59 E HN 0.637 nan 8.360 nan 0.000 0.431 60 A N 3.889 126.679 122.820 -0.049 0.000 2.486 60 A HA 0.350 4.669 4.320 -0.002 0.000 0.277 60 A C -0.169 177.394 177.584 -0.036 0.000 1.282 60 A CA -0.644 51.367 52.037 -0.043 0.000 0.784 60 A CB 1.052 20.023 19.000 -0.050 0.000 1.350 60 A HN 0.643 nan 8.150 nan 0.000 0.454 61 D N 0.129 120.510 120.400 -0.032 0.000 2.360 61 D HA 0.190 4.829 4.640 -0.002 0.000 0.210 61 D C -0.208 176.074 176.300 -0.031 0.000 1.047 61 D CA 0.861 54.843 54.000 -0.029 0.000 0.854 61 D CB 0.604 41.390 40.800 -0.025 0.000 0.936 61 D HN 0.523 nan 8.370 nan 0.000 0.514 62 E N 0.240 120.419 120.200 -0.034 0.000 2.356 62 E HA 0.267 4.617 4.350 -0.002 0.000 0.275 62 E C -2.585 173.991 176.600 -0.041 0.000 0.904 62 E CA -1.791 54.588 56.400 -0.036 0.000 0.757 62 E CB 3.561 33.242 29.700 -0.032 0.000 1.232 62 E HN -0.102 nan 8.360 nan 0.000 0.442 63 P HA 0.485 nan 4.420 nan 0.000 0.293 63 P C -0.073 177.199 177.300 -0.047 0.000 1.304 63 P CA 0.043 63.118 63.100 -0.042 0.000 0.767 63 P CB 1.066 32.745 31.700 -0.034 0.000 1.247 64 G N -1.591 107.179 108.800 -0.051 0.000 2.353 64 G HA2 0.116 4.075 3.960 -0.002 0.000 0.615 64 G HA3 0.116 4.075 3.960 -0.002 0.000 0.615 64 G C -1.471 173.379 174.900 -0.083 0.000 1.280 64 G CA -0.480 44.586 45.100 -0.057 0.000 1.000 64 G HN 0.705 nan 8.290 nan 0.000 0.516 65 M N 0.708 120.259 119.600 -0.082 0.000 2.364 65 M HA 0.445 4.924 4.480 -0.002 0.000 0.334 65 M C 0.086 176.321 176.300 -0.108 0.000 1.107 65 M CA -0.863 54.357 55.300 -0.132 0.000 0.988 65 M CB 1.289 33.808 32.600 -0.134 0.000 1.673 65 M HN 0.634 nan 8.290 nan 0.000 0.441 66 D N 4.151 124.435 120.400 -0.193 0.000 2.214 66 D HA 0.158 4.797 4.640 -0.002 0.000 0.217 66 D C -0.190 176.150 176.300 0.066 0.000 0.973 66 D CA 1.475 55.426 54.000 -0.082 0.000 0.880 66 D CB 0.206 40.912 40.800 -0.157 0.000 1.031 66 D HN 0.567 nan 8.370 nan 0.000 0.468 67 F N -1.558 118.333 119.950 -0.098 0.000 2.713 67 F HA 0.565 5.091 4.527 -0.001 0.000 0.311 67 F C -1.194 174.503 175.800 -0.172 0.000 1.141 67 F CA -1.415 56.501 58.000 -0.140 0.000 0.939 67 F CB 1.731 40.681 39.000 -0.082 0.000 1.325 67 F HN -0.323 nan 8.300 nan 0.000 0.453 68 M N 1.990 121.576 119.600 -0.023 0.000 2.263 68 M HA 0.701 5.180 4.480 -0.002 0.000 0.295 68 M C -1.198 174.999 176.300 -0.171 0.000 1.028 68 M CA -0.378 54.847 55.300 -0.125 0.000 0.921 68 M CB 2.038 34.549 32.600 -0.149 0.000 1.601 68 M HN 1.081 nan 8.290 nan 0.000 0.440 69 G N 3.938 112.533 108.800 -0.341 0.000 2.415 69 G HA2 0.691 4.650 3.960 -0.002 0.000 0.327 69 G HA3 0.691 4.650 3.960 -0.002 0.000 0.327 69 G C -1.632 173.112 174.900 -0.260 0.000 1.182 69 G CA -0.373 44.520 45.100 -0.346 0.000 0.924 69 G HN 0.607 nan 8.290 nan 0.000 0.470 70 F N 0.805 120.897 119.950 0.235 0.000 2.436 70 F HA 0.481 5.007 4.527 -0.002 0.000 0.340 70 F C 0.682 176.370 175.800 -0.187 0.000 1.113 70 F CA -0.899 57.174 58.000 0.121 0.000 1.022 70 F CB 2.266 41.383 39.000 0.196 0.000 1.128 70 F HN 0.237 nan 8.300 nan 0.000 0.466 71 K N 3.101 123.364 120.400 -0.228 0.000 2.205 71 K HA 0.599 4.918 4.320 -0.002 0.000 0.279 71 K C -0.744 175.699 176.600 -0.260 0.000 1.027 71 K CA -0.592 55.284 56.287 -0.685 0.000 0.932 71 K CB 1.095 33.220 32.500 -0.625 0.000 1.032 71 K HN 0.620 nan 8.250 nan 0.000 0.466 72 V N 1.327 121.102 119.914 -0.231 0.000 2.850 72 V HA 0.224 4.343 4.120 -0.002 0.000 0.315 72 V C 1.290 177.336 176.094 -0.080 0.000 1.064 72 V CA -0.742 61.492 62.300 -0.109 0.000 0.979 72 V CB 1.539 33.326 31.823 -0.061 0.000 1.039 72 V HN 0.665 nan 8.190 nan 0.000 0.452 73 V N 1.760 121.640 119.914 -0.057 0.000 2.317 73 V HA -0.131 3.988 4.120 -0.002 0.000 0.251 73 V C 0.867 176.952 176.094 -0.014 0.000 1.065 73 V CA 2.704 64.984 62.300 -0.033 0.000 1.049 73 V CB -1.444 30.360 31.823 -0.032 0.000 0.651 73 V HN 1.291 nan 8.190 nan 0.000 0.450 74 D N -3.531 116.862 120.400 -0.011 0.000 2.851 74 D HA 0.146 4.785 4.640 -0.002 0.000 0.339 74 D C 0.588 176.897 176.300 0.015 0.000 1.347 74 D CA -0.274 53.730 54.000 0.007 0.000 0.888 74 D CB 0.834 41.639 40.800 0.008 0.000 1.431 74 D HN -0.159 nan 8.370 nan 0.000 0.509 75 E N 0.042 120.257 120.200 0.025 0.000 2.047 75 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 75 E C 1.060 177.674 176.600 0.022 0.000 0.987 75 E CA 1.805 58.224 56.400 0.032 0.000 0.799 75 E CB -0.349 29.372 29.700 0.035 0.000 0.752 75 E HN 0.441 nan 8.360 nan 0.000 0.449 76 D N 0.103 120.512 120.400 0.014 0.000 2.126 76 D HA -0.262 4.377 4.640 -0.002 0.000 0.190 76 D C 1.793 178.095 176.300 0.003 0.000 1.001 76 D CA 1.882 55.886 54.000 0.007 0.000 0.841 76 D CB -0.294 40.508 40.800 0.002 0.000 0.949 76 D HN 0.329 nan 8.370 nan 0.000 0.446 77 A N 1.193 124.012 122.820 -0.003 0.000 1.892 77 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 77 A C 2.216 179.798 177.584 -0.004 0.000 1.188 77 A CA 1.262 53.292 52.037 -0.012 0.000 0.631 77 A CB -0.865 18.122 19.000 -0.022 0.000 0.822 77 A HN 0.230 nan 8.150 nan 0.000 0.447 78 L N -0.573 120.657 121.223 0.012 0.000 2.079 78 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 78 L C 2.419 179.306 176.870 0.028 0.000 1.081 78 L CA 2.155 57.014 54.840 0.032 0.000 0.752 78 L CB -0.646 41.447 42.059 0.056 0.000 0.896 78 L HN 0.349 nan 8.230 nan 0.000 0.433 79 R N -1.005 119.508 120.500 0.021 0.000 2.066 79 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 79 R C 2.355 178.658 176.300 0.004 0.000 1.131 79 R CA 1.562 57.672 56.100 0.017 0.000 0.955 79 R CB -0.601 29.708 30.300 0.015 0.000 0.851 79 R HN 0.515 nan 8.270 nan 0.000 0.432 80 Q N 0.436 120.233 119.800 -0.005 0.000 2.030 80 Q HA -0.200 4.139 4.340 -0.002 0.000 0.204 80 Q C 1.889 177.870 176.000 -0.030 0.000 0.986 80 Q CA 1.499 57.291 55.803 -0.017 0.000 0.843 80 Q CB -0.102 28.623 28.738 -0.022 0.000 0.904 80 Q HN 0.275 nan 8.270 nan 0.000 0.420 81 L N 1.460 122.661 121.223 -0.036 0.000 2.042 81 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 81 L C 2.557 179.386 176.870 -0.068 0.000 1.076 81 L CA 2.471 57.272 54.840 -0.064 0.000 0.749 81 L CB -1.514 40.514 42.059 -0.051 0.000 0.893 81 L HN 0.525 nan 8.230 nan 0.000 0.432 82 E N -0.501 119.685 120.200 -0.024 0.000 2.150 82 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 82 E C 2.209 178.800 176.600 -0.016 0.000 0.985 82 E CA 0.752 57.145 56.400 -0.011 0.000 0.814 82 E CB -0.246 29.473 29.700 0.030 0.000 0.752 82 E HN 0.410 nan 8.360 nan 0.000 0.466 83 R N 0.755 121.247 120.500 -0.013 0.000 2.066 83 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 83 R C 1.944 178.234 176.300 -0.016 0.000 1.131 83 R CA 1.686 57.782 56.100 -0.008 0.000 0.955 83 R CB -0.135 30.162 30.300 -0.005 0.000 0.851 83 R HN 0.209 nan 8.270 nan 0.000 0.432 84 D N 0.741 121.119 120.400 -0.037 0.000 2.123 84 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 84 D C 1.954 178.226 176.300 -0.046 0.000 0.992 84 D CA 1.061 55.034 54.000 -0.045 0.000 0.833 84 D CB -0.169 40.582 40.800 -0.082 0.000 0.954 84 D HN 0.149 nan 8.370 nan 0.000 0.455 85 L N 0.049 121.212 121.223 -0.101 0.000 2.012 85 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 85 L C 2.628 179.503 176.870 0.009 0.000 1.073 85 L CA 1.065 55.833 54.840 -0.121 0.000 0.748 85 L CB -0.372 41.557 42.059 -0.217 0.000 0.891 85 L HN 0.060 nan 8.230 nan 0.000 0.431 86 M N -0.863 118.742 119.600 0.009 0.000 2.159 86 M HA -0.175 4.304 4.480 -0.002 0.000 0.263 86 M C 2.480 178.803 176.300 0.038 0.000 1.063 86 M CA 1.763 57.081 55.300 0.030 0.000 1.110 86 M CB -0.631 31.982 32.600 0.022 0.000 1.374 86 M HN 0.320 nan 8.290 nan 0.000 0.411 87 A N -0.537 122.306 122.820 0.039 0.000 1.969 87 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 87 A C 1.984 179.609 177.584 0.067 0.000 1.169 87 A CA 1.166 53.227 52.037 0.039 0.000 0.635 87 A CB -0.973 18.046 19.000 0.032 0.000 0.810 87 A HN 0.562 nan 8.150 nan 0.000 0.445 88 Y N 0.091 120.361 120.300 -0.050 0.000 2.497 88 Y HA 0.178 4.728 4.550 0.001 0.000 0.292 88 Y C 1.694 177.573 175.900 -0.034 0.000 1.137 88 Y CA 1.007 59.077 58.100 -0.051 0.000 1.285 88 Y CB -0.113 38.297 38.460 -0.084 0.000 0.991 88 Y HN 0.489 nan 8.280 nan 0.000 0.556 89 G N -1.465 107.357 108.800 0.036 0.000 2.176 89 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.232 89 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.232 89 G C 0.056 174.981 174.900 0.042 0.000 0.986 89 G CA -0.076 45.015 45.100 -0.015 0.000 0.643 89 G HN 0.340 nan 8.290 nan 0.000 0.522 90 C N 2.133 121.507 119.300 0.123 0.000 2.585 90 C HA 0.652 5.111 4.460 -0.002 0.000 0.406 90 C C 1.402 176.454 174.990 0.103 0.000 1.312 90 C CA 0.333 59.434 59.018 0.138 0.000 1.924 90 C CB -0.145 27.684 27.740 0.147 0.000 2.578 90 C HN 1.100 nan 8.230 nan 0.000 0.580 91 A N 5.405 128.296 122.820 0.118 0.000 2.395 91 A HA 0.500 4.819 4.320 -0.002 0.000 0.286 91 A C 0.085 177.760 177.584 0.152 0.000 1.193 91 A CA -0.062 52.042 52.037 0.111 0.000 0.852 91 A CB 0.068 19.128 19.000 0.099 0.000 1.118 91 A HN 0.761 nan 8.150 nan 0.000 0.524 92 V N 2.408 122.400 119.914 0.130 0.000 3.036 92 V HA 0.379 4.498 4.120 -0.002 0.000 0.308 92 V C 0.460 176.632 176.094 0.130 0.000 1.070 92 V CA -0.439 61.958 62.300 0.161 0.000 1.056 92 V CB 1.635 33.529 31.823 0.118 0.000 1.084 92 V HN 0.961 nan 8.190 nan 0.000 0.471 93 E N 1.460 121.741 120.200 0.134 0.000 2.256 93 E HA 0.366 4.715 4.350 -0.002 0.000 0.268 93 E C -1.389 175.252 176.600 0.069 0.000 0.877 93 E CA -0.721 55.727 56.400 0.081 0.000 0.757 93 E CB 1.551 31.286 29.700 0.057 0.000 1.183 93 E HN 0.582 nan 8.360 nan 0.000 0.418 94 Q N 3.694 123.522 119.800 0.048 0.000 2.290 94 Q HA 0.337 4.676 4.340 -0.002 0.000 0.259 94 Q C -0.817 175.196 176.000 0.022 0.000 0.941 94 Q CA -0.841 54.989 55.803 0.046 0.000 0.912 94 Q CB 1.601 30.366 28.738 0.045 0.000 1.244 94 Q HN 0.433 nan 8.270 nan 0.000 0.441 95 L N 5.314 126.549 121.223 0.020 0.000 2.294 95 L HA 0.420 4.759 4.340 -0.002 0.000 0.283 95 L C -2.075 174.809 176.870 0.023 0.000 1.015 95 L CA -2.108 52.731 54.840 -0.001 0.000 0.831 95 L CB 0.696 42.732 42.059 -0.039 0.000 1.217 95 L HN 0.263 nan 8.230 nan 0.000 0.420 96 P HA 0.082 nan 4.420 nan 0.000 0.269 96 P C -0.230 177.090 177.300 0.035 0.000 1.215 96 P CA -0.405 62.714 63.100 0.031 0.000 0.780 96 P CB 0.980 32.694 31.700 0.023 0.000 0.898 97 A N 1.662 124.509 122.820 0.045 0.000 2.540 97 A HA 0.397 4.716 4.320 -0.002 0.000 0.239 97 A C 1.489 179.095 177.584 0.037 0.000 1.061 97 A CA 0.939 53.006 52.037 0.050 0.000 0.758 97 A CB -1.398 17.635 19.000 0.056 0.000 0.991 97 A HN 0.892 nan 8.150 nan 0.000 0.502 98 G N 1.804 110.626 108.800 0.038 0.000 2.259 98 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 98 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 98 G C 0.871 175.786 174.900 0.024 0.000 1.001 98 G CA 1.142 46.258 45.100 0.027 0.000 0.627 98 G HN 1.326 nan 8.290 nan 0.000 0.501 99 E N 0.579 120.793 120.200 0.024 0.000 2.153 99 E HA 0.132 4.481 4.350 -0.002 0.000 0.194 99 E C 1.137 177.760 176.600 0.038 0.000 0.988 99 E CA 0.941 57.352 56.400 0.019 0.000 0.811 99 E CB -0.023 29.678 29.700 0.002 0.000 0.746 99 E HN 0.506 nan 8.360 nan 0.000 0.466 100 L N 2.230 123.485 121.223 0.054 0.000 2.298 100 L HA 0.346 4.685 4.340 -0.002 0.000 0.284 100 L C -0.817 176.109 176.870 0.092 0.000 1.013 100 L CA -1.051 53.852 54.840 0.104 0.000 0.824 100 L CB 1.139 43.257 42.059 0.099 0.000 1.221 100 L HN 0.023 nan 8.230 nan 0.000 0.418 101 N N 1.582 120.282 118.700 0.000 0.000 2.357 101 N HA -0.036 4.703 4.740 -0.002 0.000 0.257 101 N C 0.712 176.191 175.510 -0.052 0.000 1.250 101 N CA 0.612 53.562 53.050 -0.166 0.000 0.862 101 N CB 0.493 38.680 38.487 -0.500 0.000 1.066 101 N HN 0.611 nan 8.380 nan 0.000 0.468 102 S N -1.008 114.697 115.700 0.008 0.000 3.380 102 S HA -0.206 4.263 4.470 -0.002 0.000 0.300 102 S C 0.090 174.762 174.600 0.121 0.000 1.255 102 S CA 0.759 59.004 58.200 0.075 0.000 0.963 102 S CB -1.640 61.608 63.200 0.079 0.000 1.106 102 S HN 0.761 nan 8.310 nan 0.000 0.629 103 C N 1.242 120.619 119.300 0.128 0.000 2.456 103 C HA 0.752 5.211 4.460 -0.002 0.000 0.325 103 C C 1.412 176.439 174.990 0.061 0.000 1.217 103 C CA 0.184 59.238 59.018 0.060 0.000 1.687 103 C CB 0.572 28.365 27.740 0.088 0.000 2.270 103 C HN 0.678 nan 8.230 nan 0.000 0.499 104 G N 3.150 112.000 108.800 0.083 0.000 2.489 104 G HA2 0.436 4.395 3.960 -0.002 0.000 0.271 104 G HA3 0.436 4.395 3.960 -0.002 0.000 0.271 104 G C -0.233 174.735 174.900 0.112 0.000 1.427 104 G CA -0.656 44.512 45.100 0.113 0.000 1.057 104 G HN 1.092 nan 8.290 nan 0.000 0.532 105 R N -1.133 119.439 120.500 0.119 0.000 2.641 105 R HA 0.587 4.926 4.340 -0.002 0.000 0.269 105 R C -0.362 176.032 176.300 0.157 0.000 1.074 105 R CA -0.176 55.989 56.100 0.109 0.000 1.133 105 R CB 0.664 31.018 30.300 0.090 0.000 1.029 105 R HN 0.442 nan 8.270 nan 0.000 0.488 106 R N 1.142 121.722 120.500 0.134 0.000 2.795 106 R HA 0.420 4.759 4.340 -0.002 0.000 0.275 106 R C -1.336 175.051 176.300 0.145 0.000 0.981 106 R CA -1.133 55.074 56.100 0.178 0.000 0.917 106 R CB 2.582 32.983 30.300 0.169 0.000 1.202 106 R HN 0.363 nan 8.270 nan 0.000 0.469 107 V N 2.557 122.587 119.914 0.194 0.000 2.257 107 V HA 0.318 4.437 4.120 -0.002 0.000 0.269 107 V C 0.075 176.337 176.094 0.279 0.000 1.040 107 V CA -0.556 61.866 62.300 0.204 0.000 0.813 107 V CB 0.779 32.725 31.823 0.205 0.000 1.065 107 V HN 0.544 nan 8.190 nan 0.000 0.457 108 R N 4.513 125.123 120.500 0.183 0.000 2.490 108 R HA 0.677 5.016 4.340 -0.002 0.000 0.278 108 R C -0.997 175.480 176.300 0.296 0.000 1.069 108 R CA -0.235 55.950 56.100 0.142 0.000 1.080 108 R CB 1.000 31.283 30.300 -0.027 0.000 1.030 108 R HN 0.606 nan 8.270 nan 0.000 0.491 109 F N -0.115 119.953 119.950 0.195 0.000 2.678 109 F HA 0.262 4.788 4.527 -0.001 0.000 0.308 109 F C -1.556 174.411 175.800 0.278 0.000 1.118 109 F CA -1.164 56.958 58.000 0.203 0.000 0.959 109 F CB 1.440 40.533 39.000 0.155 0.000 1.305 109 F HN 0.443 nan 8.300 nan 0.000 0.443 110 Q N 2.844 122.842 119.800 0.330 0.000 2.347 110 Q HA 0.752 5.091 4.340 -0.002 0.000 0.262 110 Q C -0.640 175.552 176.000 0.319 0.000 0.980 110 Q CA -0.778 55.126 55.803 0.168 0.000 0.867 110 Q CB 1.722 30.474 28.738 0.023 0.000 1.242 110 Q HN 1.113 nan 8.270 nan 0.000 0.453 111 A N 5.372 128.451 122.820 0.432 0.000 2.425 111 A HA 0.256 4.575 4.320 -0.002 0.000 0.242 111 A C -1.743 176.005 177.584 0.273 0.000 1.077 111 A CA -1.145 51.179 52.037 0.479 0.000 0.781 111 A CB -0.093 19.341 19.000 0.723 0.000 1.020 111 A HN 0.820 nan 8.150 nan 0.000 0.494 112 P HA -0.197 nan 4.420 nan 0.000 0.217 112 P C 1.344 178.695 177.300 0.086 0.000 1.148 112 P CA 2.095 65.266 63.100 0.118 0.000 0.834 112 P CB 0.009 31.768 31.700 0.098 0.000 0.783 113 S N -2.317 113.462 115.700 0.131 0.000 2.603 113 S HA 0.196 4.665 4.470 -0.002 0.000 0.229 113 S C 1.636 176.224 174.600 -0.019 0.000 0.972 113 S CA 0.550 58.837 58.200 0.145 0.000 0.935 113 S CB -1.236 62.161 63.200 0.328 0.000 0.769 113 S HN 0.331 nan 8.310 nan 0.000 0.536 114 G N 0.520 109.276 108.800 -0.074 0.000 2.175 114 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 114 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 114 G C -0.217 174.399 174.900 -0.474 0.000 0.982 114 G CA 0.034 44.967 45.100 -0.278 0.000 0.641 114 G HN 0.720 nan 8.290 nan 0.000 0.527 115 H N 0.476 119.491 119.070 -0.092 0.000 2.463 115 H HA 0.660 5.215 4.556 -0.002 0.000 0.332 115 H C 0.145 175.195 175.328 -0.463 0.000 1.127 115 H CA -0.616 55.273 56.048 -0.266 0.000 1.238 115 H CB 0.712 30.374 29.762 -0.165 0.000 1.478 115 H HN 0.355 nan 8.280 nan 0.000 0.499 116 H N 3.027 121.958 119.070 -0.232 0.000 2.517 116 H HA 0.199 4.753 4.556 -0.002 0.000 0.317 116 H C -0.680 174.327 175.328 -0.535 0.000 1.080 116 H CA -0.088 55.810 56.048 -0.250 0.000 1.301 116 H CB 0.446 30.158 29.762 -0.083 0.000 1.425 116 H HN 0.427 nan 8.280 nan 0.000 0.471 117 F N 1.131 120.915 119.950 -0.277 0.000 2.579 117 F HA 0.327 4.853 4.527 -0.002 0.000 0.324 117 F C 0.162 175.680 175.800 -0.471 0.000 1.058 117 F CA -0.856 56.948 58.000 -0.327 0.000 0.944 117 F CB 2.032 40.903 39.000 -0.215 0.000 1.245 117 F HN 0.505 nan 8.300 nan 0.000 0.477 118 E N 1.520 121.800 120.200 0.133 0.000 2.372 118 E HA 0.602 4.951 4.350 -0.002 0.000 0.279 118 E C -2.055 174.797 176.600 0.420 0.000 0.946 118 E CA -1.056 55.490 56.400 0.244 0.000 0.769 118 E CB 2.111 31.888 29.700 0.127 0.000 1.230 118 E HN 0.177 nan 8.360 nan 0.000 0.442 119 L N 1.954 123.448 121.223 0.451 0.000 2.334 119 L HA 0.601 4.940 4.340 -0.002 0.000 0.272 119 L C -0.470 176.628 176.870 0.379 0.000 1.020 119 L CA -0.999 54.072 54.840 0.386 0.000 0.812 119 L CB 0.176 42.412 42.059 0.296 0.000 1.264 119 L HN 0.783 nan 8.230 nan 0.000 0.439 120 Y N -1.632 118.787 120.300 0.199 0.000 2.482 120 Y HA 0.693 5.242 4.550 -0.002 0.000 0.334 120 Y C 0.038 176.020 175.900 0.135 0.000 1.091 120 Y CA -0.968 57.233 58.100 0.168 0.000 1.027 120 Y CB 1.193 39.779 38.460 0.210 0.000 1.306 120 Y HN 0.513 nan 8.280 nan 0.000 0.446 121 A N 2.128 125.037 122.820 0.150 0.000 2.030 121 A HA 0.254 4.573 4.320 -0.002 0.000 0.215 121 A C -0.168 177.483 177.584 0.113 0.000 1.164 121 A CA 1.591 53.664 52.037 0.059 0.000 0.697 121 A CB -0.585 18.459 19.000 0.074 0.000 0.827 121 A HN 0.907 nan 8.150 nan 0.000 0.457 122 D N -3.048 117.520 120.400 0.280 0.000 2.599 122 D HA 0.601 5.240 4.640 -0.002 0.000 0.252 122 D C -0.682 175.818 176.300 0.334 0.000 1.232 122 D CA -0.693 53.475 54.000 0.279 0.000 0.819 122 D CB 1.199 42.098 40.800 0.164 0.000 1.401 122 D HN 0.088 nan 8.370 nan 0.000 0.429 123 K N -0.318 120.221 120.400 0.233 0.000 2.555 123 K HA 0.286 4.605 4.320 -0.002 0.000 0.279 123 K C -1.315 175.342 176.600 0.094 0.000 0.986 123 K CA -0.836 55.508 56.287 0.096 0.000 0.880 123 K CB 2.178 34.668 32.500 -0.016 0.000 1.474 123 K HN 0.590 nan 8.250 nan 0.000 0.433 124 E N 2.070 122.304 120.200 0.058 0.000 2.415 124 E HA -0.069 4.280 4.350 -0.002 0.000 0.260 124 E C -1.422 175.257 176.600 0.131 0.000 1.016 124 E CA -0.101 56.360 56.400 0.101 0.000 0.924 124 E CB 0.367 30.118 29.700 0.085 0.000 0.961 124 E HN 0.378 nan 8.360 nan 0.000 0.459 125 Y N 4.112 124.441 120.300 0.048 0.000 2.336 125 Y HA 0.108 4.657 4.550 -0.002 0.000 0.335 125 Y C 0.923 176.862 175.900 0.064 0.000 1.046 125 Y CA 0.235 58.369 58.100 0.056 0.000 1.198 125 Y CB 1.211 39.702 38.460 0.052 0.000 1.182 125 Y HN 0.595 nan 8.280 nan 0.000 0.502 126 T N 1.319 115.974 114.554 0.167 0.000 2.975 126 T HA 0.507 4.856 4.350 -0.002 0.000 0.261 126 T C 0.797 175.611 174.700 0.189 0.000 0.984 126 T CA 0.152 62.369 62.100 0.194 0.000 0.911 126 T CB -0.396 68.560 68.868 0.147 0.000 1.127 126 T HN 1.237 nan 8.240 nan 0.000 0.514 127 G N 2.099 110.913 108.800 0.023 0.000 2.829 127 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.628 127 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.628 127 G C -0.834 174.112 174.900 0.077 0.000 1.412 127 G CA -0.809 44.336 45.100 0.075 0.000 0.864 127 G HN 0.636 nan 8.290 nan 0.000 0.544 128 K N -0.866 119.608 120.400 0.124 0.000 2.485 128 K HA 0.164 4.483 4.320 -0.002 0.000 0.277 128 K C 0.294 177.070 176.600 0.292 0.000 0.990 128 K CA 0.097 56.514 56.287 0.216 0.000 0.994 128 K CB 0.612 33.261 32.500 0.247 0.000 0.906 128 K HN 0.503 nan 8.250 nan 0.000 0.488 129 W N 1.656 123.123 121.300 0.278 0.000 2.210 129 W HA 0.143 4.802 4.660 -0.002 0.000 0.330 129 W C 1.035 177.692 176.519 0.231 0.000 1.334 129 W CA 1.269 58.768 57.345 0.257 0.000 1.227 129 W CB 0.374 30.011 29.460 0.294 0.000 1.178 129 W HN 0.900 nan 8.180 nan 0.000 0.560 130 G N 4.158 112.317 108.800 -1.069 0.000 2.321 130 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.287 130 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.287 130 G C -0.881 173.794 174.900 -0.374 0.000 1.018 130 G CA 0.316 44.826 45.100 -0.984 0.000 0.855 130 G HN 0.498 nan 8.290 nan 0.000 0.507 131 L N -0.039 121.083 121.223 -0.168 0.000 2.438 131 L HA 0.475 4.814 4.340 -0.002 0.000 0.270 131 L C 0.066 176.925 176.870 -0.018 0.000 0.972 131 L CA -1.096 53.718 54.840 -0.043 0.000 0.831 131 L CB 1.551 43.674 42.059 0.108 0.000 1.273 131 L HN 0.124 nan 8.230 nan 0.000 0.405 132 N N 1.210 119.892 118.700 -0.031 0.000 2.371 132 N HA 0.019 4.758 4.740 -0.002 0.000 0.243 132 N C 0.013 175.538 175.510 0.025 0.000 1.287 132 N CA 0.240 53.283 53.050 -0.012 0.000 0.911 132 N CB 1.115 39.586 38.487 -0.027 0.000 1.142 132 N HN 0.644 nan 8.380 nan 0.000 0.451 133 D N -1.358 119.061 120.400 0.032 0.000 2.354 133 D HA 0.064 4.703 4.640 -0.002 0.000 0.209 133 D C 0.014 176.336 176.300 0.036 0.000 1.015 133 D CA 0.249 54.280 54.000 0.051 0.000 0.867 133 D CB 0.297 41.135 40.800 0.063 0.000 0.933 133 D HN 0.039 nan 8.370 nan 0.000 0.520 134 V N 1.449 121.374 119.914 0.019 0.000 2.448 134 V HA 0.248 4.367 4.120 -0.002 0.000 0.295 134 V C -0.298 175.799 176.094 0.004 0.000 1.025 134 V CA -1.113 61.194 62.300 0.012 0.000 0.859 134 V CB 1.228 33.053 31.823 0.005 0.000 0.988 134 V HN 0.161 nan 8.190 nan 0.000 0.431 135 N N 2.553 121.256 118.700 0.006 0.000 2.714 135 N HA -0.114 4.625 4.740 -0.002 0.000 0.253 135 N C -2.202 173.304 175.510 -0.006 0.000 1.024 135 N CA 0.297 53.347 53.050 -0.001 0.000 0.726 135 N CB -1.020 37.461 38.487 -0.011 0.000 0.908 135 N HN 0.527 nan 8.380 nan 0.000 0.542 136 P HA 0.091 nan 4.420 nan 0.000 0.269 136 P C 0.635 177.928 177.300 -0.010 0.000 1.215 136 P CA 0.409 63.518 63.100 0.014 0.000 0.780 136 P CB 0.836 32.570 31.700 0.056 0.000 0.898 137 E N 0.548 120.720 120.200 -0.047 0.000 2.342 137 E HA 0.216 4.565 4.350 -0.002 0.000 0.257 137 E C 1.325 177.887 176.600 -0.064 0.000 1.150 137 E CA -0.431 55.898 56.400 -0.119 0.000 0.926 137 E CB 0.519 30.078 29.700 -0.234 0.000 1.074 137 E HN 0.428 nan 8.360 nan 0.000 0.449 138 A N 1.642 124.380 122.820 -0.136 0.000 2.019 138 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 138 A C 0.291 178.018 177.584 0.239 0.000 1.164 138 A CA 1.232 53.297 52.037 0.047 0.000 0.644 138 A CB -0.243 18.792 19.000 0.058 0.000 0.805 138 A HN 0.565 nan 8.150 nan 0.000 0.449 139 W N -4.080 117.204 121.300 -0.026 0.000 3.057 139 W HA 0.515 5.174 4.660 -0.002 0.000 0.328 139 W C -3.720 172.599 176.519 -0.333 0.000 1.232 139 W CA -2.591 54.582 57.345 -0.287 0.000 1.187 139 W CB -0.274 28.999 29.460 -0.313 0.000 1.417 139 W HN -0.205 nan 8.180 nan 0.000 0.569 140 P HA 0.252 nan 4.420 nan 0.000 0.275 140 P C 0.712 178.063 177.300 0.084 0.000 1.227 140 P CA -0.167 62.847 63.100 -0.144 0.000 0.781 140 P CB 1.184 32.797 31.700 -0.147 0.000 0.906 141 R N 1.599 122.104 120.500 0.009 0.000 2.153 141 R HA 0.005 4.344 4.340 -0.002 0.000 0.218 141 R C 0.059 176.454 176.300 0.158 0.000 1.072 141 R CA 1.455 57.617 56.100 0.104 0.000 0.990 141 R CB -0.248 30.038 30.300 -0.023 0.000 0.889 141 R HN 0.418 nan 8.270 nan 0.000 0.452 142 D N 0.503 121.002 120.400 0.166 0.000 2.863 142 D HA 0.145 4.784 4.640 -0.002 0.000 0.323 142 D C -0.663 175.772 176.300 0.224 0.000 1.286 142 D CA -0.138 53.973 54.000 0.186 0.000 0.921 142 D CB 0.410 41.312 40.800 0.171 0.000 1.024 142 D HN 0.125 nan 8.370 nan 0.000 0.505 143 L N 0.720 122.024 121.223 0.135 0.000 2.357 143 L HA 0.335 4.674 4.340 -0.002 0.000 0.273 143 L C 0.843 177.702 176.870 -0.018 0.000 1.080 143 L CA -0.466 54.398 54.840 0.039 0.000 0.803 143 L CB 1.335 43.374 42.059 -0.033 0.000 1.174 143 L HN -0.234 nan 8.230 nan 0.000 0.443 144 K N 1.232 121.598 120.400 -0.057 0.000 2.123 144 K HA 0.571 4.890 4.320 -0.002 0.000 0.248 144 K C 0.571 177.123 176.600 -0.079 0.000 0.969 144 K CA -0.099 56.150 56.287 -0.064 0.000 0.882 144 K CB 1.553 34.010 32.500 -0.072 0.000 1.080 144 K HN 0.758 nan 8.250 nan 0.000 0.441 145 G N 1.843 110.592 108.800 -0.085 0.000 2.672 145 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.324 145 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.324 145 G C 0.887 175.724 174.900 -0.104 0.000 1.286 145 G CA 0.862 45.899 45.100 -0.105 0.000 1.004 145 G HN 0.666 nan 8.290 nan 0.000 0.548 146 M N 1.269 120.802 119.600 -0.110 0.000 2.319 146 M HA 0.317 4.796 4.480 -0.002 0.000 0.265 146 M C 1.856 178.134 176.300 -0.037 0.000 1.068 146 M CA 1.518 56.765 55.300 -0.089 0.000 1.118 146 M CB -0.274 32.272 32.600 -0.091 0.000 1.395 146 M HN 2.092 nan 8.290 nan 0.000 0.435 147 A N 1.370 124.182 122.820 -0.013 0.000 2.578 147 A HA -0.035 4.284 4.320 -0.002 0.000 0.298 147 A C 0.463 178.160 177.584 0.189 0.000 1.472 147 A CA 0.223 52.306 52.037 0.077 0.000 0.734 147 A CB -2.164 16.854 19.000 0.031 0.000 1.091 147 A HN 0.690 nan 8.150 nan 0.000 0.426 148 A N 0.120 123.026 122.820 0.143 0.000 2.567 148 A HA 0.413 4.732 4.320 -0.002 0.000 0.240 148 A C 1.545 179.264 177.584 0.226 0.000 1.053 148 A CA 0.508 52.653 52.037 0.180 0.000 0.755 148 A CB 0.232 19.325 19.000 0.155 0.000 0.978 148 A HN 1.567 nan 8.150 nan 0.000 0.507 149 V N 2.843 122.863 119.914 0.176 0.000 2.307 149 V HA -0.025 4.094 4.120 -0.002 0.000 0.245 149 V C 1.101 177.178 176.094 -0.029 0.000 1.045 149 V CA 2.494 64.805 62.300 0.018 0.000 1.024 149 V CB -0.924 30.948 31.823 0.082 0.000 0.651 149 V HN 1.141 nan 8.190 nan 0.000 0.449 150 R N -1.947 118.658 120.500 0.175 0.000 2.709 150 R HA 0.317 4.656 4.340 -0.002 0.000 0.270 150 R C -1.092 175.437 176.300 0.382 0.000 1.038 150 R CA -0.753 55.472 56.100 0.208 0.000 0.872 150 R CB 0.287 30.630 30.300 0.071 0.000 1.259 150 R HN -0.068 nan 8.270 nan 0.000 0.473 151 F N 2.412 122.505 119.950 0.238 0.000 2.494 151 F HA 0.272 4.798 4.527 -0.002 0.000 0.369 151 F C 0.276 176.095 175.800 0.032 0.000 1.098 151 F CA -0.589 57.477 58.000 0.110 0.000 1.154 151 F CB 0.755 39.818 39.000 0.106 0.000 1.103 151 F HN 0.844 nan 8.300 nan 0.000 0.549 152 D N 3.396 123.592 120.400 -0.339 0.000 2.214 152 D HA 0.006 4.645 4.640 -0.002 0.000 0.217 152 D C 0.549 176.545 176.300 -0.507 0.000 0.973 152 D CA 1.716 55.552 54.000 -0.274 0.000 0.880 152 D CB 0.217 41.189 40.800 0.287 0.000 1.031 152 D HN 0.754 nan 8.370 nan 0.000 0.468 153 H N -2.249 116.449 119.070 -0.620 0.000 3.365 153 H HA 0.726 5.281 4.556 -0.002 0.000 0.287 153 H C -1.572 173.630 175.328 -0.210 0.000 1.597 153 H CA -0.684 55.073 56.048 -0.485 0.000 1.192 153 H CB 0.642 30.115 29.762 -0.481 0.000 1.829 153 H HN 0.046 nan 8.280 nan 0.000 0.739 154 A N 0.508 123.282 122.820 -0.077 0.000 2.599 154 A HA 0.518 4.837 4.320 -0.002 0.000 0.294 154 A C -1.988 175.475 177.584 -0.201 0.000 1.055 154 A CA -0.605 51.334 52.037 -0.163 0.000 0.683 154 A CB 1.707 20.663 19.000 -0.074 0.000 1.278 154 A HN 0.650 nan 8.150 nan 0.000 0.412 155 L N 1.427 122.384 121.223 -0.444 0.000 2.341 155 L HA 0.813 5.152 4.340 -0.002 0.000 0.278 155 L C -1.000 175.628 176.870 -0.404 0.000 1.005 155 L CA -0.776 53.785 54.840 -0.466 0.000 0.818 155 L CB 1.583 43.315 42.059 -0.546 0.000 1.259 155 L HN 0.886 nan 8.230 nan 0.000 0.418 156 M N 3.951 123.264 119.600 -0.479 0.000 2.364 156 M HA 0.390 4.869 4.480 -0.002 0.000 0.334 156 M C -1.440 174.893 176.300 0.055 0.000 1.107 156 M CA -0.167 54.919 55.300 -0.357 0.000 0.988 156 M CB 1.706 33.745 32.600 -0.934 0.000 1.673 156 M HN 0.265 nan 8.290 nan 0.000 0.441 157 Y N 1.478 121.766 120.300 -0.020 0.000 2.341 157 Y HA 0.738 5.287 4.550 -0.002 0.000 0.340 157 Y C 0.552 176.602 175.900 0.249 0.000 0.997 157 Y CA -0.724 57.400 58.100 0.039 0.000 1.149 157 Y CB 1.211 39.573 38.460 -0.163 0.000 1.171 157 Y HN 0.722 nan 8.280 nan 0.000 0.494 158 G N 2.576 111.533 108.800 0.261 0.000 2.660 158 G HA2 0.206 4.165 3.960 -0.002 0.000 0.290 158 G HA3 0.206 4.165 3.960 -0.002 0.000 0.290 158 G C -0.343 174.523 174.900 -0.057 0.000 1.432 158 G CA -0.666 44.571 45.100 0.228 0.000 0.807 158 G HN 0.448 nan 8.290 nan 0.000 0.485 159 D N -0.607 119.747 120.400 -0.077 0.000 2.091 159 D HA -0.030 4.609 4.640 -0.002 0.000 0.199 159 D C 0.939 177.219 176.300 -0.034 0.000 0.980 159 D CA 1.104 55.011 54.000 -0.154 0.000 0.831 159 D CB 0.324 41.077 40.800 -0.078 0.000 0.987 159 D HN 0.404 nan 8.370 nan 0.000 0.460 160 E N 0.486 120.696 120.200 0.016 0.000 2.884 160 E HA 0.141 4.490 4.350 -0.002 0.000 0.221 160 E C 1.023 177.629 176.600 0.011 0.000 1.137 160 E CA -0.219 56.206 56.400 0.042 0.000 1.160 160 E CB 0.733 30.458 29.700 0.042 0.000 1.385 160 E HN 0.335 nan 8.360 nan 0.000 0.442 161 L N 0.714 121.951 121.223 0.023 0.000 1.990 161 L HA -0.171 4.168 4.340 -0.002 0.000 0.213 161 L C -0.644 176.219 176.870 -0.013 0.000 1.072 161 L CA 1.783 56.598 54.840 -0.041 0.000 0.755 161 L CB -1.765 40.304 42.059 0.018 0.000 0.889 161 L HN 0.254 nan 8.230 nan 0.000 0.432 162 P HA -0.227 nan 4.420 nan 0.000 0.215 162 P C 1.531 178.892 177.300 0.103 0.000 1.163 162 P CA 2.173 65.296 63.100 0.039 0.000 0.894 162 P CB -0.022 31.689 31.700 0.019 0.000 0.791 163 A N -1.563 121.307 122.820 0.083 0.000 1.969 163 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 163 A C 2.197 179.850 177.584 0.114 0.000 1.169 163 A CA 2.072 54.181 52.037 0.119 0.000 0.635 163 A CB -1.771 17.291 19.000 0.104 0.000 0.810 163 A HN 0.158 nan 8.150 nan 0.000 0.445 164 T N -1.531 113.039 114.554 0.027 0.000 2.821 164 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 164 T C 1.727 176.408 174.700 -0.032 0.000 1.046 164 T CA 1.554 63.617 62.100 -0.063 0.000 1.139 164 T CB -0.401 68.219 68.868 -0.414 0.000 0.871 164 T HN 0.589 nan 8.240 nan 0.000 0.454 165 Y N 2.397 122.622 120.300 -0.126 0.000 2.128 165 Y HA -0.202 4.347 4.550 -0.002 0.000 0.284 165 Y C 1.944 177.840 175.900 -0.006 0.000 1.154 165 Y CA 1.648 59.702 58.100 -0.077 0.000 1.149 165 Y CB -0.378 38.049 38.460 -0.055 0.000 0.976 165 Y HN 0.143 nan 8.280 nan 0.000 0.505 166 D N 0.136 120.586 120.400 0.083 0.000 2.097 166 D HA -0.208 4.431 4.640 -0.002 0.000 0.195 166 D C 2.384 178.580 176.300 -0.173 0.000 0.989 166 D CA 1.178 55.187 54.000 0.014 0.000 0.827 166 D CB -0.645 40.267 40.800 0.187 0.000 0.966 166 D HN 0.320 nan 8.370 nan 0.000 0.456 167 L N -0.098 121.017 121.223 -0.180 0.000 1.990 167 L HA -0.226 4.113 4.340 -0.002 0.000 0.213 167 L C 2.086 178.678 176.870 -0.465 0.000 1.072 167 L CA 1.809 56.378 54.840 -0.451 0.000 0.755 167 L CB -0.721 41.213 42.059 -0.208 0.000 0.889 167 L HN 0.016 nan 8.230 nan 0.000 0.432 168 F N 0.203 119.915 119.950 -0.397 0.000 2.206 168 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 168 F C 2.803 178.448 175.800 -0.259 0.000 1.090 168 F CA 1.807 59.553 58.000 -0.425 0.000 1.323 168 F CB -0.795 37.810 39.000 -0.659 0.000 1.028 168 F HN 0.278 nan 8.300 nan 0.000 0.492 169 T N -2.404 112.034 114.554 -0.192 0.000 2.894 169 T HA -0.038 4.311 4.350 -0.002 0.000 0.258 169 T C 1.872 176.496 174.700 -0.126 0.000 1.043 169 T CA 0.808 62.808 62.100 -0.166 0.000 1.141 169 T CB -0.259 68.371 68.868 -0.397 0.000 0.873 169 T HN 0.136 nan 8.240 nan 0.000 0.449 170 K N 1.000 121.294 120.400 -0.177 0.000 2.044 170 K HA 0.114 4.433 4.320 -0.002 0.000 0.204 170 K C 2.609 179.094 176.600 -0.190 0.000 1.049 170 K CA 1.377 57.579 56.287 -0.142 0.000 0.945 170 K CB -0.292 32.151 32.500 -0.095 0.000 0.724 170 K HN 0.384 nan 8.250 nan 0.000 0.440 171 V N -0.963 118.753 119.914 -0.331 0.000 2.685 171 V HA 0.042 4.161 4.120 -0.002 0.000 0.244 171 V C 1.640 177.568 176.094 -0.277 0.000 1.054 171 V CA 0.822 62.918 62.300 -0.340 0.000 1.076 171 V CB -0.355 31.152 31.823 -0.527 0.000 0.725 171 V HN 0.158 nan 8.190 nan 0.000 0.467 172 L N 1.255 122.308 121.223 -0.284 0.000 2.446 172 L HA 0.429 4.768 4.340 -0.002 0.000 0.219 172 L C 1.955 178.802 176.870 -0.038 0.000 1.116 172 L CA 0.921 55.665 54.840 -0.161 0.000 0.844 172 L CB -0.657 41.288 42.059 -0.191 0.000 0.970 172 L HN 0.644 nan 8.230 nan 0.000 0.457 173 G N -0.063 108.725 108.800 -0.021 0.000 2.137 173 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.237 173 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.237 173 G C 0.089 174.990 174.900 0.003 0.000 1.002 173 G CA -0.267 44.815 45.100 -0.031 0.000 0.702 173 G HN 0.115 nan 8.290 nan 0.000 0.515 174 F N -0.199 119.705 119.950 -0.077 0.000 2.352 174 F HA 0.695 5.221 4.527 -0.002 0.000 0.304 174 F C 0.788 176.622 175.800 0.056 0.000 1.215 174 F CA -0.044 57.938 58.000 -0.031 0.000 1.121 174 F CB 0.503 39.467 39.000 -0.059 0.000 1.329 174 F HN 0.347 nan 8.300 nan 0.000 0.528 175 Y N -0.396 119.993 120.300 0.147 0.000 2.441 175 Y HA 0.447 4.996 4.550 -0.002 0.000 0.334 175 Y C -1.428 174.542 175.900 0.117 0.000 1.061 175 Y CA -1.610 56.537 58.100 0.077 0.000 1.032 175 Y CB 0.397 38.887 38.460 0.050 0.000 1.266 175 Y HN 0.482 nan 8.280 nan 0.000 0.441 176 L N 4.546 125.886 121.223 0.195 0.000 2.562 176 L HA 0.243 4.582 4.340 -0.002 0.000 0.271 176 L C 0.584 177.543 176.870 0.148 0.000 1.167 176 L CA 1.168 56.125 54.840 0.195 0.000 0.917 176 L CB 0.982 43.272 42.059 0.384 0.000 1.187 176 L HN 1.154 nan 8.230 nan 0.000 0.482 177 A N 5.335 128.167 122.820 0.020 0.000 1.942 177 A HA 0.187 4.506 4.320 -0.002 0.000 0.209 177 A C 0.648 178.279 177.584 0.079 0.000 1.214 177 A CA 0.344 52.395 52.037 0.024 0.000 0.686 177 A CB 0.308 19.248 19.000 -0.100 0.000 0.871 177 A HN 0.806 nan 8.150 nan 0.000 0.460 178 E N -1.325 118.930 120.200 0.093 0.000 2.433 178 E HA 0.507 4.856 4.350 -0.002 0.000 0.278 178 E C -1.467 175.237 176.600 0.173 0.000 0.976 178 E CA -0.750 55.696 56.400 0.078 0.000 0.793 178 E CB 1.739 31.392 29.700 -0.079 0.000 1.311 178 E HN 0.530 nan 8.360 nan 0.000 0.460 179 Q N -0.789 119.108 119.800 0.162 0.000 2.633 179 Q HA 0.665 5.004 4.340 -0.002 0.000 0.289 179 Q C -1.854 174.251 176.000 0.175 0.000 0.940 179 Q CA -0.972 54.939 55.803 0.181 0.000 0.785 179 Q CB 2.141 30.940 28.738 0.103 0.000 1.467 179 Q HN 0.315 nan 8.270 nan 0.000 0.401 180 V N 2.337 122.345 119.914 0.156 0.000 2.525 180 V HA 0.622 4.741 4.120 -0.002 0.000 0.299 180 V C -1.611 174.531 176.094 0.080 0.000 1.034 180 V CA -0.535 61.855 62.300 0.150 0.000 0.863 180 V CB 1.346 33.264 31.823 0.159 0.000 0.999 180 V HN 0.771 nan 8.190 nan 0.000 0.423 181 L N 5.461 126.719 121.223 0.059 0.000 2.334 181 L HA 0.702 5.041 4.340 -0.002 0.000 0.272 181 L C -0.313 176.570 176.870 0.021 0.000 1.020 181 L CA -0.830 54.022 54.840 0.019 0.000 0.812 181 L CB 1.848 43.908 42.059 0.001 0.000 1.264 181 L HN 0.817 nan 8.230 nan 0.000 0.439 182 D N -0.735 119.665 120.400 0.000 0.000 2.437 182 D HA 0.104 4.744 4.640 -0.002 0.000 0.259 182 D C 0.962 177.259 176.300 -0.004 0.000 1.118 182 D CA -0.684 53.316 54.000 0.001 0.000 1.017 182 D CB 0.542 41.334 40.800 -0.014 0.000 1.120 182 D HN 0.688 nan 8.370 nan 0.000 0.541 183 E N 1.188 121.388 120.200 -0.001 0.000 2.172 183 E HA -0.426 3.923 4.350 -0.002 0.000 0.213 183 E C 0.504 177.097 176.600 -0.010 0.000 1.051 183 E CA 2.016 58.415 56.400 -0.003 0.000 0.860 183 E CB -1.029 28.670 29.700 -0.001 0.000 0.755 183 E HN 0.640 nan 8.360 nan 0.000 0.462 184 N N 0.619 119.309 118.700 -0.017 0.000 2.434 184 N HA 0.193 4.932 4.740 -0.002 0.000 0.196 184 N C 0.792 176.288 175.510 -0.025 0.000 1.183 184 N CA 0.566 53.603 53.050 -0.021 0.000 0.849 184 N CB 0.714 39.185 38.487 -0.026 0.000 0.992 184 N HN 0.470 nan 8.380 nan 0.000 0.460 185 G N 0.006 108.792 108.800 -0.023 0.000 2.160 185 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 185 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 185 G C 0.010 174.887 174.900 -0.039 0.000 1.008 185 G CA 0.192 45.276 45.100 -0.027 0.000 0.724 185 G HN 0.319 nan 8.290 nan 0.000 0.514 186 T N 0.657 115.185 114.554 -0.042 0.000 2.728 186 T HA 0.393 4.742 4.350 -0.002 0.000 0.296 186 T C 0.794 175.459 174.700 -0.058 0.000 0.940 186 T CA -0.435 61.630 62.100 -0.058 0.000 1.013 186 T CB 0.831 69.659 68.868 -0.067 0.000 0.912 186 T HN 0.493 nan 8.240 nan 0.000 0.484 187 R N 3.614 124.070 120.500 -0.073 0.000 2.446 187 R HA 0.116 4.455 4.340 -0.002 0.000 0.325 187 R C 0.668 176.938 176.300 -0.051 0.000 0.997 187 R CA 0.024 56.085 56.100 -0.066 0.000 1.010 187 R CB -0.020 30.210 30.300 -0.118 0.000 0.946 187 R HN 0.482 nan 8.270 nan 0.000 0.422 188 V N 3.627 123.527 119.914 -0.023 0.000 3.660 188 V HA 0.334 4.453 4.120 -0.002 0.000 0.276 188 V C -0.241 175.859 176.094 0.011 0.000 1.317 188 V CA 1.069 63.359 62.300 -0.016 0.000 1.097 188 V CB 0.451 32.262 31.823 -0.020 0.000 0.863 188 V HN 0.856 nan 8.190 nan 0.000 0.438 189 A N 0.707 123.537 122.820 0.017 0.000 2.540 189 A HA 0.739 5.058 4.320 -0.002 0.000 0.297 189 A C -1.178 176.425 177.584 0.032 0.000 1.056 189 A CA -0.663 51.374 52.037 0.001 0.000 0.700 189 A CB 1.386 20.409 19.000 0.038 0.000 1.280 189 A HN 0.343 nan 8.150 nan 0.000 0.398 190 Q N 1.067 120.831 119.800 -0.060 0.000 2.323 190 Q HA 0.738 5.077 4.340 -0.002 0.000 0.271 190 Q C -1.911 173.980 176.000 -0.182 0.000 1.048 190 Q CA -0.567 55.246 55.803 0.018 0.000 0.792 190 Q CB 1.985 30.778 28.738 0.091 0.000 1.280 190 Q HN 0.459 nan 8.270 nan 0.000 0.441 191 F N 2.693 122.610 119.950 -0.054 0.000 2.325 191 F HA 0.399 4.925 4.527 -0.001 0.000 0.369 191 F C -0.597 175.159 175.800 -0.072 0.000 1.095 191 F CA -0.647 57.274 58.000 -0.132 0.000 1.082 191 F CB 1.097 39.919 39.000 -0.297 0.000 1.289 191 F HN 0.412 nan 8.300 nan 0.000 0.462 192 L N 2.672 123.908 121.223 0.022 0.000 2.292 192 L HA 0.499 4.838 4.340 -0.002 0.000 0.284 192 L C 0.420 177.306 176.870 0.027 0.000 1.065 192 L CA -0.347 54.492 54.840 -0.003 0.000 0.806 192 L CB 1.463 43.476 42.059 -0.076 0.000 1.175 192 L HN 0.501 nan 8.230 nan 0.000 0.431 193 S N 1.529 117.090 115.700 -0.232 0.000 2.638 193 S HA 0.525 4.994 4.470 -0.002 0.000 0.298 193 S C 0.392 174.803 174.600 -0.315 0.000 1.111 193 S CA -0.539 57.444 58.200 -0.362 0.000 1.027 193 S CB 1.456 64.209 63.200 -0.745 0.000 1.064 193 S HN 0.522 nan 8.310 nan 0.000 0.525 194 L N 2.683 123.770 121.223 -0.227 0.000 2.467 194 L HA 0.343 4.682 4.340 -0.002 0.000 0.213 194 L C 1.659 178.526 176.870 -0.005 0.000 1.053 194 L CA 1.788 56.459 54.840 -0.282 0.000 0.847 194 L CB -0.515 41.297 42.059 -0.412 0.000 1.075 194 L HN 0.910 nan 8.230 nan 0.000 0.479 195 S N -2.923 112.803 115.700 0.044 0.000 4.640 195 S HA 0.047 4.516 4.470 -0.002 0.000 0.157 195 S C 1.323 175.937 174.600 0.024 0.000 0.963 195 S CA 0.589 58.831 58.200 0.072 0.000 1.235 195 S CB 0.166 63.348 63.200 -0.030 0.000 1.848 195 S HN 0.173 nan 8.310 nan 0.000 0.751 196 T N -0.469 114.023 114.554 -0.103 0.000 2.969 196 T HA 0.428 4.777 4.350 -0.002 0.000 0.250 196 T C 0.386 175.032 174.700 -0.091 0.000 1.021 196 T CA -0.233 61.741 62.100 -0.209 0.000 1.003 196 T CB -0.258 68.439 68.868 -0.286 0.000 1.040 196 T HN 0.314 nan 8.240 nan 0.000 0.492 197 K N 1.305 121.663 120.400 -0.069 0.000 2.355 197 K HA 0.553 4.872 4.320 -0.002 0.000 0.270 197 K C 1.487 178.073 176.600 -0.024 0.000 1.003 197 K CA 0.129 56.392 56.287 -0.039 0.000 0.957 197 K CB 0.637 33.097 32.500 -0.067 0.000 0.939 197 K HN 0.186 nan 8.250 nan 0.000 0.482 198 A N 2.852 125.694 122.820 0.038 0.000 1.986 198 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 198 A C 0.515 178.174 177.584 0.124 0.000 1.171 198 A CA 1.508 53.578 52.037 0.056 0.000 0.640 198 A CB -0.684 18.369 19.000 0.089 0.000 0.811 198 A HN 0.902 nan 8.150 nan 0.000 0.451 199 H N -4.008 114.990 119.070 -0.120 0.000 3.114 199 H HA 0.345 4.899 4.556 -0.002 0.000 0.325 199 H C -1.546 173.712 175.328 -0.117 0.000 1.206 199 H CA -0.376 55.607 56.048 -0.108 0.000 1.316 199 H CB -0.060 29.704 29.762 0.003 0.000 1.981 199 H HN 0.060 nan 8.280 nan 0.000 0.527 200 D N 1.300 121.676 120.400 -0.040 0.000 2.417 200 D HA 0.291 4.930 4.640 -0.002 0.000 0.207 200 D C 0.077 176.434 176.300 0.096 0.000 1.075 200 D CA 0.533 54.537 54.000 0.007 0.000 0.851 200 D CB 1.497 42.366 40.800 0.115 0.000 0.976 200 D HN 0.247 nan 8.370 nan 0.000 0.505 201 V N -0.469 119.465 119.914 0.034 0.000 3.177 201 V HA 0.748 4.867 4.120 -0.002 0.000 0.287 201 V C -1.934 174.028 176.094 -0.220 0.000 1.465 201 V CA -0.686 61.556 62.300 -0.098 0.000 1.020 201 V CB 1.953 33.690 31.823 -0.143 0.000 1.152 201 V HN -0.016 nan 8.190 nan 0.000 0.448 202 A N 4.012 126.535 122.820 -0.495 0.000 2.574 202 A HA 0.940 5.259 4.320 -0.002 0.000 0.297 202 A C -1.907 175.151 177.584 -0.877 0.000 1.062 202 A CA -0.377 51.260 52.037 -0.667 0.000 0.686 202 A CB 1.602 20.061 19.000 -0.902 0.000 1.285 202 A HN 0.844 nan 8.150 nan 0.000 0.403 203 F N 0.737 120.366 119.950 -0.535 0.000 2.551 203 F HA 0.728 5.255 4.527 -0.001 0.000 0.316 203 F C -0.030 175.553 175.800 -0.361 0.000 1.089 203 F CA -0.512 57.264 58.000 -0.373 0.000 0.915 203 F CB 2.172 40.997 39.000 -0.291 0.000 1.186 203 F HN 0.391 nan 8.300 nan 0.000 0.456 204 I N 2.301 122.779 120.570 -0.154 0.000 2.498 204 I HA 0.201 4.370 4.170 -0.002 0.000 0.290 204 I C -0.353 175.585 176.117 -0.298 0.000 1.032 204 I CA -0.871 60.263 61.300 -0.276 0.000 1.073 204 I CB 1.777 39.512 38.000 -0.440 0.000 1.251 204 I HN 0.586 nan 8.210 nan 0.000 0.426 205 H N 5.893 124.832 119.070 -0.217 0.000 3.070 205 H HA 0.069 4.624 4.556 -0.002 0.000 0.313 205 H C -1.476 173.780 175.328 -0.121 0.000 0.997 205 H CA 1.007 56.980 56.048 -0.126 0.000 1.438 205 H CB 0.353 30.070 29.762 -0.074 0.000 1.455 205 H HN 0.515 nan 8.280 nan 0.000 0.575 206 H N 5.963 124.582 119.070 -0.752 0.000 2.947 206 H HA 0.230 4.785 4.556 -0.002 0.000 0.354 206 H C -2.011 173.067 175.328 -0.417 0.000 1.085 206 H CA -1.967 53.845 56.048 -0.393 0.000 1.253 206 H CB 1.967 31.648 29.762 -0.134 0.000 1.757 206 H HN 0.358 nan 8.280 nan 0.000 0.523 207 P HA -0.149 nan 4.420 nan 0.000 0.216 207 P C -0.481 176.630 177.300 -0.316 0.000 1.150 207 P CA 1.172 64.065 63.100 -0.345 0.000 0.843 207 P CB 0.236 31.795 31.700 -0.235 0.000 0.787 208 E N -0.066 119.877 120.200 -0.429 0.000 2.197 208 E HA 0.326 4.675 4.350 -0.002 0.000 0.281 208 E C -0.364 176.217 176.600 -0.031 0.000 0.995 208 E CA -1.018 55.286 56.400 -0.161 0.000 0.808 208 E CB 1.415 31.061 29.700 -0.090 0.000 1.093 208 E HN 0.024 nan 8.360 nan 0.000 0.394 209 K N 1.076 121.445 120.400 -0.052 0.000 2.136 209 K HA 0.236 4.555 4.320 -0.002 0.000 0.237 209 K C 1.054 177.580 176.600 -0.125 0.000 1.048 209 K CA 0.331 56.569 56.287 -0.081 0.000 0.880 209 K CB 0.163 32.597 32.500 -0.111 0.000 1.105 209 K HN 0.884 nan 8.250 nan 0.000 0.507 210 G N 0.175 108.734 108.800 -0.401 0.000 2.382 210 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.259 210 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.259 210 G C 0.112 174.935 174.900 -0.129 0.000 1.009 210 G CA 0.273 45.090 45.100 -0.472 0.000 0.625 210 G HN 0.434 nan 8.290 nan 0.000 0.541 211 R N 0.224 120.770 120.500 0.075 0.000 2.678 211 R HA 0.236 4.575 4.340 -0.002 0.000 0.264 211 R C 0.310 176.712 176.300 0.171 0.000 0.995 211 R CA -0.006 56.169 56.100 0.124 0.000 1.098 211 R CB 0.191 30.571 30.300 0.134 0.000 0.949 211 R HN 0.463 nan 8.270 nan 0.000 0.422 212 L N 4.056 125.277 121.223 -0.004 0.000 2.343 212 L HA 0.157 4.496 4.340 -0.002 0.000 0.278 212 L C 0.946 177.711 176.870 -0.174 0.000 0.996 212 L CA -0.299 54.503 54.840 -0.063 0.000 0.831 212 L CB 1.321 43.344 42.059 -0.060 0.000 1.232 212 L HN 0.678 nan 8.230 nan 0.000 0.413 213 H N 5.806 124.671 119.070 -0.341 0.000 2.294 213 H HA 0.110 4.665 4.556 -0.002 0.000 0.306 213 H C -0.373 174.828 175.328 -0.213 0.000 1.065 213 H CA 1.583 57.360 56.048 -0.451 0.000 1.343 213 H CB 0.510 29.933 29.762 -0.565 0.000 1.396 213 H HN 0.778 nan 8.280 nan 0.000 0.506 214 H N -2.915 116.189 119.070 0.057 0.000 2.987 214 H HA 0.345 4.900 4.556 -0.001 0.000 0.316 214 H C -1.735 173.571 175.328 -0.036 0.000 1.380 214 H CA -0.740 55.324 56.048 0.027 0.000 1.160 214 H CB 0.658 30.506 29.762 0.142 0.000 1.865 214 H HN -0.043 nan 8.280 nan 0.000 0.521 215 V N 1.825 121.786 119.914 0.079 0.000 2.417 215 V HA 0.352 4.471 4.120 -0.002 0.000 0.291 215 V C -0.002 176.005 176.094 -0.146 0.000 1.024 215 V CA -0.530 61.729 62.300 -0.067 0.000 0.861 215 V CB 1.521 33.284 31.823 -0.101 0.000 0.985 215 V HN 0.809 nan 8.190 nan 0.000 0.436 216 S N 4.769 120.245 115.700 -0.375 0.000 2.509 216 S HA 0.783 5.252 4.470 -0.002 0.000 0.297 216 S C -0.902 173.390 174.600 -0.513 0.000 1.118 216 S CA -0.374 57.572 58.200 -0.422 0.000 1.074 216 S CB 1.095 63.809 63.200 -0.810 0.000 1.038 216 S HN 0.430 nan 8.310 nan 0.000 0.498 217 F N 1.586 121.713 119.950 0.294 0.000 2.482 217 F HA 0.331 4.857 4.527 -0.001 0.000 0.331 217 F C 0.656 176.689 175.800 0.389 0.000 1.115 217 F CA -0.779 57.423 58.000 0.337 0.000 0.955 217 F CB 1.060 40.236 39.000 0.294 0.000 1.136 217 F HN 0.593 nan 8.300 nan 0.000 0.452 218 H N 3.945 123.224 119.070 0.349 0.000 2.646 218 H HA 0.410 4.965 4.556 -0.002 0.000 0.325 218 H C -1.240 174.136 175.328 0.081 0.000 1.075 218 H CA -0.326 55.799 56.048 0.128 0.000 1.421 218 H CB 1.294 31.074 29.762 0.030 0.000 1.461 218 H HN 0.484 nan 8.280 nan 0.000 0.525 219 L N 3.437 124.314 121.223 -0.576 0.000 2.304 219 L HA 0.161 4.500 4.340 -0.002 0.000 0.268 219 L C 1.407 177.892 176.870 -0.641 0.000 1.010 219 L CA -0.081 54.540 54.840 -0.366 0.000 0.813 219 L CB 1.639 43.599 42.059 -0.166 0.000 1.315 219 L HN 0.791 nan 8.230 nan 0.000 0.445 220 E N -0.862 119.177 120.200 -0.268 0.000 2.079 220 E HA 0.033 4.382 4.350 -0.002 0.000 0.191 220 E C -0.108 176.437 176.600 -0.091 0.000 0.961 220 E CA 0.807 57.109 56.400 -0.164 0.000 0.823 220 E CB 0.352 30.047 29.700 -0.009 0.000 0.789 220 E HN 0.777 nan 8.360 nan 0.000 0.459 221 T N -3.706 110.823 114.554 -0.041 0.000 2.940 221 T HA 0.089 4.438 4.350 -0.002 0.000 0.288 221 T C 0.434 175.203 174.700 0.115 0.000 1.045 221 T CA -0.853 61.272 62.100 0.041 0.000 1.018 221 T CB 0.740 69.635 68.868 0.045 0.000 1.151 221 T HN 0.429 nan 8.240 nan 0.000 0.529 222 W N 0.867 122.137 121.300 -0.049 0.000 2.363 222 W HA -0.108 4.551 4.660 -0.002 0.000 0.296 222 W C 1.500 177.994 176.519 -0.041 0.000 1.212 222 W CA 1.306 58.629 57.345 -0.036 0.000 1.260 222 W CB 0.090 29.541 29.460 -0.014 0.000 1.131 222 W HN 0.888 nan 8.180 nan 0.000 0.530 223 E N 0.128 120.289 120.200 -0.064 0.000 2.208 223 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 223 E C 1.548 178.031 176.600 -0.195 0.000 0.988 223 E CA 1.089 57.358 56.400 -0.218 0.000 0.828 223 E CB -0.134 29.498 29.700 -0.112 0.000 0.763 223 E HN 0.182 nan 8.360 nan 0.000 0.478 224 D N 0.452 120.780 120.400 -0.119 0.000 2.183 224 D HA -0.094 4.545 4.640 -0.002 0.000 0.203 224 D C 1.916 178.134 176.300 -0.137 0.000 0.969 224 D CA 0.569 54.499 54.000 -0.118 0.000 0.842 224 D CB 0.071 40.819 40.800 -0.085 0.000 0.957 224 D HN 0.196 nan 8.370 nan 0.000 0.484 225 L N 0.182 121.319 121.223 -0.143 0.000 2.109 225 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 225 L C 2.269 178.974 176.870 -0.275 0.000 1.086 225 L CA 0.384 55.133 54.840 -0.152 0.000 0.760 225 L CB -0.171 41.859 42.059 -0.049 0.000 0.910 225 L HN 0.096 nan 8.230 nan 0.000 0.437 226 L N -0.091 120.885 121.223 -0.412 0.000 2.141 226 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 226 L C 2.582 179.299 176.870 -0.255 0.000 1.094 226 L CA 1.629 56.231 54.840 -0.397 0.000 0.763 226 L CB -0.586 41.196 42.059 -0.462 0.000 0.908 226 L HN 0.083 nan 8.230 nan 0.000 0.437 227 R N -1.020 119.349 120.500 -0.217 0.000 2.073 227 R HA -0.031 4.308 4.340 -0.002 0.000 0.229 227 R C 2.240 178.436 176.300 -0.174 0.000 1.120 227 R CA 1.086 57.082 56.100 -0.174 0.000 0.967 227 R CB -0.323 29.884 30.300 -0.155 0.000 0.862 227 R HN 0.494 nan 8.270 nan 0.000 0.436 228 A N 0.857 123.569 122.820 -0.181 0.000 1.908 228 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 228 A C 2.306 179.745 177.584 -0.241 0.000 1.181 228 A CA 1.857 53.767 52.037 -0.212 0.000 0.627 228 A CB -0.758 18.125 19.000 -0.195 0.000 0.818 228 A HN 0.482 nan 8.150 nan 0.000 0.445 229 A N 0.020 122.716 122.820 -0.207 0.000 1.908 229 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 229 A C 1.786 179.276 177.584 -0.156 0.000 1.181 229 A CA 1.932 53.861 52.037 -0.179 0.000 0.627 229 A CB -0.651 18.255 19.000 -0.156 0.000 0.818 229 A HN 0.485 nan 8.150 nan 0.000 0.445 230 D N 0.082 120.392 120.400 -0.151 0.000 2.123 230 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 230 D C 1.956 178.183 176.300 -0.122 0.000 0.992 230 D CA 1.138 55.064 54.000 -0.124 0.000 0.833 230 D CB -0.383 40.345 40.800 -0.120 0.000 0.954 230 D HN 0.456 nan 8.370 nan 0.000 0.455 231 L N 0.402 121.537 121.223 -0.147 0.000 2.046 231 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 231 L C 2.580 179.357 176.870 -0.156 0.000 1.077 231 L CA 0.618 55.369 54.840 -0.149 0.000 0.747 231 L CB -0.257 41.699 42.059 -0.173 0.000 0.896 231 L HN 0.018 nan 8.230 nan 0.000 0.432 232 I N -0.944 119.504 120.570 -0.202 0.000 2.208 232 I HA -0.350 3.819 4.170 -0.002 0.000 0.245 232 I C 2.848 178.912 176.117 -0.089 0.000 1.097 232 I CA 1.544 62.734 61.300 -0.183 0.000 1.363 232 I CB -0.228 37.628 38.000 -0.241 0.000 1.051 232 I HN 0.245 nan 8.210 nan 0.000 0.413 233 S N 0.495 116.145 115.700 -0.083 0.000 2.355 233 S HA -0.204 4.265 4.470 -0.002 0.000 0.222 233 S C 2.161 176.732 174.600 -0.047 0.000 1.031 233 S CA 1.311 59.480 58.200 -0.052 0.000 0.993 233 S CB -0.174 62.994 63.200 -0.054 0.000 0.859 233 S HN 0.268 nan 8.310 nan 0.000 0.453 234 M N 0.939 120.502 119.600 -0.062 0.000 2.080 234 M HA -0.110 4.369 4.480 -0.002 0.000 0.260 234 M C 2.033 178.306 176.300 -0.044 0.000 1.068 234 M CA 2.040 57.307 55.300 -0.054 0.000 1.109 234 M CB -0.589 31.972 32.600 -0.066 0.000 1.342 234 M HN 0.614 nan 8.290 nan 0.000 0.405 235 T N -3.901 110.624 114.554 -0.050 0.000 3.188 235 T HA 0.101 4.450 4.350 -0.002 0.000 0.250 235 T C 0.079 174.772 174.700 -0.012 0.000 1.077 235 T CA 0.204 62.283 62.100 -0.034 0.000 0.967 235 T CB -0.465 68.376 68.868 -0.045 0.000 1.006 235 T HN 0.414 nan 8.240 nan 0.000 0.552 236 D N 1.080 121.473 120.400 -0.012 0.000 2.697 236 D HA -0.129 4.510 4.640 -0.002 0.000 0.235 236 D C -0.506 175.813 176.300 0.032 0.000 1.167 236 D CA 0.800 54.803 54.000 0.006 0.000 0.656 236 D CB -1.225 39.577 40.800 0.003 0.000 1.025 236 D HN 0.461 nan 8.370 nan 0.000 0.419 237 T N 0.229 114.810 114.554 0.044 0.000 2.918 237 T HA 0.434 4.783 4.350 -0.002 0.000 0.283 237 T C 0.440 175.224 174.700 0.140 0.000 1.001 237 T CA -0.630 61.535 62.100 0.109 0.000 1.041 237 T CB 1.434 70.381 68.868 0.131 0.000 1.028 237 T HN 0.002 nan 8.240 nan 0.000 0.511 238 S N 1.889 117.718 115.700 0.216 0.000 2.474 238 S HA 0.347 4.816 4.470 -0.002 0.000 0.276 238 S C -0.067 174.772 174.600 0.398 0.000 1.227 238 S CA -0.568 57.797 58.200 0.274 0.000 1.050 238 S CB -0.157 63.209 63.200 0.277 0.000 0.939 238 S HN 0.564 nan 8.310 nan 0.000 0.490 239 I N 2.517 123.264 120.570 0.295 0.000 2.377 239 I HA 0.285 4.454 4.170 -0.002 0.000 0.293 239 I C 0.464 176.759 176.117 0.296 0.000 0.987 239 I CA -0.452 61.013 61.300 0.274 0.000 1.185 239 I CB 1.475 39.566 38.000 0.150 0.000 1.341 239 I HN 0.562 nan 8.210 nan 0.000 0.455 240 D N 5.749 126.319 120.400 0.282 0.000 2.259 240 D HA 0.194 4.833 4.640 -0.002 0.000 0.216 240 D C -0.276 176.167 176.300 0.239 0.000 0.961 240 D CA 0.902 55.074 54.000 0.286 0.000 0.878 240 D CB 0.443 41.330 40.800 0.145 0.000 1.009 240 D HN 0.402 nan 8.370 nan 0.000 0.490 241 I N 0.182 120.908 120.570 0.260 0.000 2.610 241 I HA 0.478 4.647 4.170 -0.002 0.000 0.289 241 I C 0.306 176.505 176.117 0.136 0.000 1.163 241 I CA -0.688 60.723 61.300 0.185 0.000 1.044 241 I CB 1.716 39.906 38.000 0.316 0.000 1.251 241 I HN 0.016 nan 8.210 nan 0.000 0.424 242 G N 5.936 114.783 108.800 0.077 0.000 2.588 242 G HA2 0.394 4.353 3.960 -0.002 0.000 0.278 242 G HA3 0.394 4.353 3.960 -0.002 0.000 0.278 242 G C -2.606 172.345 174.900 0.085 0.000 1.307 242 G CA -1.321 43.815 45.100 0.059 0.000 1.016 242 G HN 0.411 nan 8.290 nan 0.000 0.503 243 P HA 0.107 nan 4.420 nan 0.000 0.250 243 P C 0.003 177.537 177.300 0.391 0.000 1.161 243 P CA 0.802 64.029 63.100 0.211 0.000 0.863 243 P CB 0.517 32.214 31.700 -0.006 0.000 0.827 244 T N 2.740 117.491 114.554 0.329 0.000 2.591 244 T HA 0.619 4.968 4.350 -0.002 0.000 0.274 244 T C -1.333 173.445 174.700 0.129 0.000 0.945 244 T CA -0.804 61.497 62.100 0.335 0.000 1.087 244 T CB 1.239 70.250 68.868 0.237 0.000 1.416 244 T HN 0.241 nan 8.240 nan 0.000 0.514 245 R N 0.724 121.168 120.500 -0.094 0.000 2.584 245 R HA 0.396 4.735 4.340 -0.002 0.000 0.276 245 R C -1.279 174.862 176.300 -0.264 0.000 1.046 245 R CA -0.562 55.383 56.100 -0.259 0.000 0.906 245 R CB 0.967 31.077 30.300 -0.316 0.000 1.215 245 R HN 0.744 nan 8.270 nan 0.000 0.449 246 H N 1.355 120.345 119.070 -0.134 0.000 2.505 246 H HA 0.188 4.743 4.556 -0.001 0.000 0.355 246 H C 0.946 176.093 175.328 -0.302 0.000 1.179 246 H CA 0.651 56.556 56.048 -0.238 0.000 1.343 246 H CB 1.930 31.515 29.762 -0.295 0.000 1.501 246 H HN 0.920 nan 8.280 nan 0.000 0.569 247 G N 1.807 110.427 108.800 -0.301 0.000 2.408 247 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.213 247 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.213 247 G C 0.666 175.066 174.900 -0.834 0.000 1.177 247 G CA -0.154 44.669 45.100 -0.460 0.000 0.802 247 G HN 0.399 nan 8.290 nan 0.000 0.533 248 L N 2.018 122.645 121.223 -0.994 0.000 2.455 248 L HA 0.200 4.539 4.340 -0.002 0.000 0.272 248 L C 1.815 178.296 176.870 -0.648 0.000 1.174 248 L CA 0.889 55.201 54.840 -0.880 0.000 0.869 248 L CB 0.698 42.116 42.059 -1.069 0.000 1.130 248 L HN 0.580 nan 8.230 nan 0.000 0.474 249 T N -1.194 113.048 114.554 -0.521 0.000 8.709 249 T HA -0.402 3.947 4.350 -0.002 0.000 0.337 249 T C 0.728 175.358 174.700 -0.116 0.000 1.937 249 T CA 1.426 63.353 62.100 -0.288 0.000 2.878 249 T CB -2.013 66.700 68.868 -0.257 0.000 2.537 249 T HN 0.977 nan 8.240 nan 0.000 1.198 250 H N 0.568 119.579 119.070 -0.100 0.000 2.932 250 H HA -0.110 4.445 4.556 -0.002 0.000 0.290 250 H C 1.067 176.352 175.328 -0.072 0.000 1.108 250 H CA 0.859 56.819 56.048 -0.147 0.000 1.172 250 H CB -1.532 28.124 29.762 -0.177 0.000 1.325 250 H HN 1.168 nan 8.280 nan 0.000 0.354 251 G N 0.552 109.435 108.800 0.138 0.000 2.503 251 G HA2 0.388 4.347 3.960 -0.002 0.000 0.257 251 G HA3 0.388 4.347 3.960 -0.002 0.000 0.257 251 G C -0.311 174.670 174.900 0.136 0.000 1.214 251 G CA -0.847 44.401 45.100 0.246 0.000 0.839 251 G HN 0.212 nan 8.290 nan 0.000 0.559 252 K N 0.634 121.111 120.400 0.129 0.000 2.234 252 K HA 0.503 4.822 4.320 -0.002 0.000 0.282 252 K C -0.014 176.680 176.600 0.156 0.000 1.039 252 K CA -0.185 56.142 56.287 0.068 0.000 0.928 252 K CB 1.550 34.093 32.500 0.072 0.000 1.039 252 K HN 0.402 nan 8.250 nan 0.000 0.470 253 T N 2.559 117.119 114.554 0.010 0.000 2.896 253 T HA 0.668 5.017 4.350 -0.002 0.000 0.297 253 T C -1.415 173.234 174.700 -0.085 0.000 1.108 253 T CA -0.741 61.312 62.100 -0.077 0.000 1.004 253 T CB 0.760 69.353 68.868 -0.458 0.000 1.159 253 T HN 0.450 nan 8.240 nan 0.000 0.499 254 I N 3.111 123.617 120.570 -0.105 0.000 2.571 254 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 254 I C -1.529 174.601 176.117 0.021 0.000 1.115 254 I CA -0.878 60.422 61.300 -0.000 0.000 1.045 254 I CB 1.961 40.009 38.000 0.080 0.000 1.238 254 I HN 0.566 nan 8.210 nan 0.000 0.424 255 Y N 6.423 126.852 120.300 0.216 0.000 2.360 255 Y HA 0.687 5.236 4.550 -0.002 0.000 0.337 255 Y C -0.182 175.818 175.900 0.166 0.000 1.039 255 Y CA -0.845 57.322 58.100 0.112 0.000 1.109 255 Y CB 1.497 39.984 38.460 0.044 0.000 1.201 255 Y HN 0.425 nan 8.280 nan 0.000 0.458 256 F N -0.115 119.800 119.950 -0.059 0.000 2.745 256 F HA 0.821 5.347 4.527 -0.001 0.000 0.316 256 F C -2.126 173.477 175.800 -0.329 0.000 1.155 256 F CA -2.361 55.558 58.000 -0.135 0.000 0.937 256 F CB 1.043 40.078 39.000 0.058 0.000 1.361 256 F HN 0.143 nan 8.300 nan 0.000 0.472 257 F N 0.445 120.500 119.950 0.174 0.000 2.556 257 F HA 0.523 5.049 4.527 -0.002 0.000 0.327 257 F C -0.084 175.632 175.800 -0.141 0.000 1.059 257 F CA -0.685 57.300 58.000 -0.024 0.000 0.953 257 F CB 1.389 40.376 39.000 -0.022 0.000 1.227 257 F HN 0.659 nan 8.300 nan 0.000 0.478 258 D N 0.353 120.654 120.400 -0.165 0.000 2.432 258 D HA 0.331 4.970 4.640 -0.002 0.000 0.258 258 D C -2.307 173.788 176.300 -0.342 0.000 1.146 258 D CA -2.242 51.293 54.000 -0.776 0.000 1.015 258 D CB 0.188 40.573 40.800 -0.691 0.000 1.107 258 D HN 0.109 nan 8.370 nan 0.000 0.529 259 P HA -0.057 nan 4.420 nan 0.000 0.221 259 P C 0.716 177.965 177.300 -0.086 0.000 1.145 259 P CA 1.137 64.156 63.100 -0.136 0.000 0.795 259 P CB 0.149 31.795 31.700 -0.091 0.000 0.775 260 S N -2.290 113.365 115.700 -0.075 0.000 2.548 260 S HA 0.287 4.756 4.470 -0.002 0.000 0.215 260 S C 1.623 176.197 174.600 -0.043 0.000 0.976 260 S CA 0.643 58.816 58.200 -0.045 0.000 0.908 260 S CB -0.274 62.914 63.200 -0.019 0.000 0.781 260 S HN 0.328 nan 8.310 nan 0.000 0.519 261 G N 2.083 110.863 108.800 -0.032 0.000 2.176 261 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.232 261 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.232 261 G C -0.134 174.854 174.900 0.146 0.000 0.986 261 G CA -0.508 44.582 45.100 -0.017 0.000 0.643 261 G HN 0.458 nan 8.290 nan 0.000 0.522 262 N N 0.442 119.206 118.700 0.107 0.000 2.479 262 N HA 0.288 5.027 4.740 -0.002 0.000 0.257 262 N C 0.361 175.961 175.510 0.151 0.000 1.232 262 N CA 0.098 53.218 53.050 0.116 0.000 0.920 262 N CB 0.845 39.381 38.487 0.082 0.000 1.105 262 N HN 0.542 nan 8.380 nan 0.000 0.444 263 R N 1.503 122.036 120.500 0.054 0.000 2.265 263 R HA 0.209 4.548 4.340 -0.002 0.000 0.319 263 R C -0.770 175.460 176.300 -0.117 0.000 1.006 263 R CA -0.434 55.538 56.100 -0.214 0.000 0.880 263 R CB 0.483 30.576 30.300 -0.345 0.000 1.077 263 R HN 0.603 nan 8.270 nan 0.000 0.454 264 N N 2.007 120.497 118.700 -0.349 0.000 2.417 264 N HA 0.165 4.904 4.740 -0.002 0.000 0.300 264 N C -1.370 173.945 175.510 -0.324 0.000 1.102 264 N CA -0.845 52.053 53.050 -0.253 0.000 0.886 264 N CB 1.895 40.130 38.487 -0.419 0.000 1.203 264 N HN 0.551 nan 8.380 nan 0.000 0.496 265 E N 1.702 121.909 120.200 0.012 0.000 2.222 265 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 265 E C -1.756 175.006 176.600 0.269 0.000 0.884 265 E CA -0.716 55.708 56.400 0.039 0.000 0.764 265 E CB 1.985 31.585 29.700 -0.168 0.000 1.169 265 E HN 0.205 nan 8.360 nan 0.000 0.413 266 V N 6.414 126.557 119.914 0.382 0.000 2.495 266 V HA 0.688 4.807 4.120 -0.002 0.000 0.298 266 V C -1.223 175.108 176.094 0.395 0.000 1.031 266 V CA -0.363 62.211 62.300 0.456 0.000 0.871 266 V CB 0.962 33.064 31.823 0.465 0.000 0.988 266 V HN 0.621 nan 8.190 nan 0.000 0.432 267 F N 6.173 126.192 119.950 0.115 0.000 2.741 267 F HA 0.905 5.431 4.527 -0.002 0.000 0.313 267 F C -0.692 175.136 175.800 0.047 0.000 1.153 267 F CA -1.182 56.870 58.000 0.087 0.000 0.931 267 F CB 0.789 39.863 39.000 0.123 0.000 1.335 267 F HN 0.759 nan 8.300 nan 0.000 0.460 268 C N -0.507 118.507 119.300 -0.476 0.000 3.318 268 C HA 0.857 5.316 4.460 -0.002 0.000 0.322 268 C C 0.630 175.508 174.990 -0.187 0.000 1.398 268 C CA -0.560 58.128 59.018 -0.550 0.000 1.339 268 C CB 1.251 28.810 27.740 -0.302 0.000 1.668 268 C HN 2.574 nan 8.230 nan 0.000 0.462 269 G N 1.332 110.100 108.800 -0.053 0.000 2.195 269 G HA2 0.362 4.321 3.960 -0.002 0.000 0.256 269 G HA3 0.362 4.321 3.960 -0.002 0.000 0.256 269 G C 0.529 175.495 174.900 0.109 0.000 0.817 269 G CA 0.878 46.009 45.100 0.053 0.000 1.235 269 G HN 1.856 nan 8.290 nan 0.000 0.358 270 G N 0.309 109.219 108.800 0.183 0.000 2.829 270 G HA2 0.601 4.560 3.960 -0.002 0.000 0.173 270 G HA3 0.601 4.560 3.960 -0.002 0.000 0.173 270 G C -0.325 174.672 174.900 0.161 0.000 1.476 270 G CA -0.162 45.069 45.100 0.219 0.000 1.072 270 G HN 0.437 nan 8.290 nan 0.000 0.577 271 D N -0.803 119.678 120.400 0.135 0.000 2.340 271 D HA 0.456 5.095 4.640 -0.002 0.000 0.240 271 D C -1.012 175.340 176.300 0.085 0.000 1.001 271 D CA -0.120 53.934 54.000 0.089 0.000 0.888 271 D CB 1.972 42.796 40.800 0.039 0.000 1.310 271 D HN 0.406 nan 8.370 nan 0.000 0.474 272 Y N -0.715 119.600 120.300 0.025 0.000 2.496 272 Y HA 0.602 5.151 4.550 -0.002 0.000 0.331 272 Y C -0.199 175.650 175.900 -0.084 0.000 1.140 272 Y CA -0.798 57.268 58.100 -0.057 0.000 1.166 272 Y CB 1.246 39.654 38.460 -0.087 0.000 1.249 272 Y HN 0.287 nan 8.280 nan 0.000 0.479 273 N N 0.115 118.726 118.700 -0.147 0.000 3.039 273 N HA 0.418 5.157 4.740 -0.002 0.000 0.257 273 N C -2.226 173.009 175.510 -0.458 0.000 1.497 273 N CA -0.841 51.976 53.050 -0.388 0.000 0.861 273 N CB 2.029 40.450 38.487 -0.110 0.000 1.479 273 N HN 0.692 nan 8.380 nan 0.000 0.547 274 Y N -1.339 118.666 120.300 -0.492 0.000 2.581 274 Y HA 0.367 4.916 4.550 -0.002 0.000 0.345 274 Y C -1.737 173.941 175.900 -0.370 0.000 1.036 274 Y CA -1.571 56.374 58.100 -0.258 0.000 1.042 274 Y CB 2.156 40.497 38.460 -0.199 0.000 1.289 274 Y HN 0.337 nan 8.280 nan 0.000 0.471 275 P HA -0.221 nan 4.420 nan 0.000 0.218 275 P C 0.733 177.852 177.300 -0.302 0.000 1.152 275 P CA 2.258 64.845 63.100 -0.856 0.000 0.857 275 P CB 0.237 31.649 31.700 -0.480 0.000 0.787 276 D N -3.054 117.321 120.400 -0.043 0.000 2.340 276 D HA -0.091 4.548 4.640 -0.002 0.000 0.220 276 D C 0.369 176.774 176.300 0.175 0.000 1.039 276 D CA 0.179 54.215 54.000 0.059 0.000 0.866 276 D CB -0.962 39.868 40.800 0.050 0.000 0.913 276 D HN 0.291 nan 8.370 nan 0.000 0.523 277 H N 1.054 120.158 119.070 0.056 0.000 2.582 277 H HA 0.203 4.758 4.556 -0.002 0.000 0.345 277 H C 0.199 175.581 175.328 0.089 0.000 1.104 277 H CA -0.286 55.814 56.048 0.087 0.000 1.390 277 H CB 1.238 31.081 29.762 0.134 0.000 1.461 277 H HN -0.118 nan 8.280 nan 0.000 0.551 278 K N 3.948 124.429 120.400 0.136 0.000 2.270 278 K HA 0.169 4.488 4.320 -0.002 0.000 0.276 278 K C -2.264 174.407 176.600 0.118 0.000 1.023 278 K CA -1.696 54.652 56.287 0.101 0.000 0.955 278 K CB 0.422 32.943 32.500 0.035 0.000 0.975 278 K HN 0.397 nan 8.250 nan 0.000 0.471 279 P HA -0.090 nan 4.420 nan 0.000 0.265 279 P C -0.601 176.728 177.300 0.050 0.000 1.193 279 P CA -0.367 62.798 63.100 0.108 0.000 0.765 279 P CB 0.450 32.217 31.700 0.110 0.000 0.823 280 V N 2.097 122.032 119.914 0.036 0.000 2.649 280 V HA 0.433 4.552 4.120 -0.002 0.000 0.292 280 V C -0.270 175.804 176.094 -0.035 0.000 1.055 280 V CA 0.313 62.596 62.300 -0.028 0.000 1.023 280 V CB 0.911 32.718 31.823 -0.027 0.000 0.992 280 V HN 0.494 nan 8.190 nan 0.000 0.480 281 T N 5.975 120.449 114.554 -0.134 0.000 2.829 281 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 281 T C -1.073 173.469 174.700 -0.264 0.000 0.999 281 T CA 0.033 62.072 62.100 -0.101 0.000 0.983 281 T CB 1.081 69.906 68.868 -0.072 0.000 0.968 281 T HN 0.833 nan 8.240 nan 0.000 0.446 282 W N 1.731 123.006 121.300 -0.042 0.000 2.706 282 W HA 0.555 5.214 4.660 -0.002 0.000 0.346 282 W C 0.415 176.920 176.519 -0.022 0.000 1.071 282 W CA -0.645 56.677 57.345 -0.039 0.000 1.206 282 W CB 1.559 30.978 29.460 -0.068 0.000 1.413 282 W HN 0.676 nan 8.180 nan 0.000 0.542 283 T N -2.500 112.188 114.554 0.224 0.000 2.950 283 T HA 0.309 4.658 4.350 -0.002 0.000 0.288 283 T C 0.685 175.469 174.700 0.140 0.000 1.035 283 T CA -0.596 61.582 62.100 0.130 0.000 1.028 283 T CB 1.518 70.426 68.868 0.068 0.000 1.109 283 T HN 0.356 nan 8.240 nan 0.000 0.514 284 T N 1.054 115.661 114.554 0.089 0.000 2.833 284 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 284 T C 1.507 176.253 174.700 0.077 0.000 1.054 284 T CA 1.940 64.085 62.100 0.075 0.000 1.135 284 T CB -0.673 68.224 68.868 0.048 0.000 0.869 284 T HN 0.942 nan 8.240 nan 0.000 0.466 285 D N 0.547 120.991 120.400 0.074 0.000 2.348 285 D HA -0.081 4.558 4.640 -0.002 0.000 0.216 285 D C 1.745 178.099 176.300 0.090 0.000 0.970 285 D CA 0.577 54.618 54.000 0.069 0.000 0.889 285 D CB -0.034 40.797 40.800 0.052 0.000 0.912 285 D HN 0.194 nan 8.370 nan 0.000 0.524 286 Q N -0.096 119.782 119.800 0.130 0.000 2.155 286 Q HA 0.148 4.487 4.340 -0.002 0.000 0.220 286 Q C 1.524 177.616 176.000 0.154 0.000 0.819 286 Q CA -0.276 55.636 55.803 0.181 0.000 1.032 286 Q CB 0.724 29.643 28.738 0.303 0.000 1.151 286 Q HN 0.359 nan 8.270 nan 0.000 0.487 287 L N 0.335 121.618 121.223 0.099 0.000 2.129 287 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 287 L C 1.746 178.604 176.870 -0.021 0.000 1.087 287 L CA 2.066 56.928 54.840 0.038 0.000 0.757 287 L CB -0.824 41.270 42.059 0.058 0.000 0.896 287 L HN 0.275 nan 8.230 nan 0.000 0.434 288 G N -0.482 108.337 108.800 0.031 0.000 2.421 288 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.216 288 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.216 288 G C 1.736 176.630 174.900 -0.011 0.000 1.171 288 G CA 0.782 45.910 45.100 0.047 0.000 0.775 288 G HN 0.367 nan 8.290 nan 0.000 0.543 289 K N 0.564 120.954 120.400 -0.017 0.000 2.296 289 K HA 0.240 4.559 4.320 -0.002 0.000 0.200 289 K C 2.703 179.099 176.600 -0.340 0.000 1.048 289 K CA 0.864 57.114 56.287 -0.062 0.000 0.966 289 K CB -0.177 32.359 32.500 0.061 0.000 0.754 289 K HN 0.194 nan 8.250 nan 0.000 0.466 290 A N 1.635 124.155 122.820 -0.500 0.000 1.877 290 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 290 A C 1.964 179.031 177.584 -0.863 0.000 1.186 290 A CA 1.231 52.598 52.037 -1.116 0.000 0.620 290 A CB -0.331 18.293 19.000 -0.627 0.000 0.822 290 A HN 0.251 nan 8.150 nan 0.000 0.443 291 I N -2.098 118.093 120.570 -0.631 0.000 2.400 291 I HA 0.029 4.198 4.170 -0.002 0.000 0.248 291 I C -0.063 175.578 176.117 -0.793 0.000 1.109 291 I CA 0.967 61.763 61.300 -0.840 0.000 1.425 291 I CB -0.836 36.456 38.000 -1.180 0.000 1.094 291 I HN 0.189 nan 8.210 nan 0.000 0.425 292 F N -0.148 119.710 119.950 -0.153 0.000 2.451 292 F HA 0.256 4.782 4.527 -0.001 0.000 0.367 292 F C 0.991 176.740 175.800 -0.086 0.000 1.100 292 F CA -1.321 56.621 58.000 -0.096 0.000 1.171 292 F CB -0.178 38.779 39.000 -0.072 0.000 1.405 292 F HN -0.123 nan 8.300 nan 0.000 0.482 293 Y N 1.746 121.974 120.300 -0.119 0.000 2.102 293 Y HA -0.330 4.219 4.550 -0.002 0.000 0.280 293 Y C 2.369 178.235 175.900 -0.057 0.000 1.178 293 Y CA 2.220 60.229 58.100 -0.151 0.000 1.146 293 Y CB -0.123 38.182 38.460 -0.258 0.000 0.968 293 Y HN 0.470 nan 8.280 nan 0.000 0.504 294 H N -0.966 118.171 119.070 0.113 0.000 2.307 294 H HA -0.055 4.500 4.556 -0.001 0.000 0.303 294 H C 1.731 177.057 175.328 -0.003 0.000 1.073 294 H CA 1.845 57.910 56.048 0.028 0.000 1.338 294 H CB -0.619 29.191 29.762 0.080 0.000 1.389 294 H HN 0.480 nan 8.280 nan 0.000 0.503 295 D N -0.091 120.402 120.400 0.155 0.000 2.213 295 D HA 0.014 4.653 4.640 -0.002 0.000 0.205 295 D C 0.662 177.006 176.300 0.074 0.000 0.961 295 D CA 0.407 54.459 54.000 0.087 0.000 0.853 295 D CB 0.253 41.078 40.800 0.041 0.000 0.967 295 D HN 0.041 nan 8.370 nan 0.000 0.496 296 R N -0.600 119.957 120.500 0.095 0.000 3.951 296 R HA -0.152 4.187 4.340 -0.002 0.000 0.352 296 R C -0.640 175.725 176.300 0.109 0.000 1.178 296 R CA 0.844 56.988 56.100 0.073 0.000 0.949 296 R CB -2.509 27.805 30.300 0.024 0.000 1.452 296 R HN 0.474 nan 8.270 nan 0.000 0.540 297 I N -3.330 117.337 120.570 0.162 0.000 2.785 297 I HA 0.504 4.673 4.170 -0.002 0.000 0.302 297 I C 0.177 176.481 176.117 0.312 0.000 1.069 297 I CA -1.444 59.958 61.300 0.170 0.000 1.045 297 I CB 1.719 39.782 38.000 0.104 0.000 1.236 297 I HN -0.175 nan 8.210 nan 0.000 0.429 298 L N 3.502 124.897 121.223 0.287 0.000 2.436 298 L HA 0.301 4.640 4.340 -0.002 0.000 0.265 298 L C 0.246 177.325 176.870 0.349 0.000 1.168 298 L CA -0.188 54.898 54.840 0.410 0.000 0.815 298 L CB 0.563 42.802 42.059 0.300 0.000 1.109 298 L HN 0.725 nan 8.230 nan 0.000 0.462 299 N N 0.676 119.673 118.700 0.495 0.000 2.399 299 N HA 0.081 4.820 4.740 -0.002 0.000 0.295 299 N C 0.338 176.034 175.510 0.311 0.000 1.048 299 N CA -0.425 52.801 53.050 0.293 0.000 0.886 299 N CB 1.960 40.576 38.487 0.215 0.000 1.185 299 N HN 0.572 nan 8.380 nan 0.000 0.487 300 E N 3.716 124.032 120.200 0.193 0.000 2.021 300 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 300 E C 1.497 178.188 176.600 0.152 0.000 1.015 300 E CA 1.715 58.207 56.400 0.152 0.000 0.824 300 E CB -0.240 29.520 29.700 0.099 0.000 0.762 300 E HN 0.550 nan 8.360 nan 0.000 0.454 301 R N 0.104 120.694 120.500 0.150 0.000 2.097 301 R HA -0.119 4.220 4.340 -0.002 0.000 0.236 301 R C 2.180 178.551 176.300 0.119 0.000 1.135 301 R CA 1.624 57.801 56.100 0.130 0.000 0.934 301 R CB -1.278 29.139 30.300 0.196 0.000 0.846 301 R HN 0.277 nan 8.270 nan 0.000 0.431 302 F N 0.695 120.721 119.950 0.127 0.000 2.085 302 F HA -0.314 4.212 4.527 -0.002 0.000 0.299 302 F C 1.790 177.683 175.800 0.156 0.000 1.096 302 F CA 1.823 59.917 58.000 0.158 0.000 1.227 302 F CB -0.021 39.213 39.000 0.390 0.000 0.983 302 F HN -0.026 nan 8.300 nan 0.000 0.482 303 M N -0.579 119.051 119.600 0.050 0.000 2.501 303 M HA 0.041 4.520 4.480 -0.002 0.000 0.261 303 M C 1.964 178.228 176.300 -0.061 0.000 1.129 303 M CA 1.463 56.748 55.300 -0.025 0.000 1.126 303 M CB -1.158 31.552 32.600 0.183 0.000 1.359 303 M HN 0.366 nan 8.290 nan 0.000 0.471 304 T N -2.408 112.110 114.554 -0.059 0.000 3.014 304 T HA 0.189 4.538 4.350 -0.002 0.000 0.250 304 T C 0.678 175.292 174.700 -0.145 0.000 1.060 304 T CA -0.031 62.036 62.100 -0.056 0.000 1.040 304 T CB -0.162 68.718 68.868 0.020 0.000 0.971 304 T HN 0.062 nan 8.240 nan 0.000 0.497 305 V N 4.162 123.948 119.914 -0.213 0.000 2.288 305 V HA 0.456 4.575 4.120 -0.002 0.000 0.266 305 V C -0.643 175.246 176.094 -0.342 0.000 1.048 305 V CA -0.776 61.402 62.300 -0.203 0.000 0.842 305 V CB 0.198 31.970 31.823 -0.085 0.000 1.064 305 V HN 0.314 nan 8.190 nan 0.000 0.472 306 L N 4.053 125.082 121.223 -0.323 0.000 2.271 306 L HA 0.859 5.198 4.340 -0.002 0.000 0.265 306 L C 0.487 177.250 176.870 -0.178 0.000 1.013 306 L CA -0.325 54.302 54.840 -0.356 0.000 0.820 306 L CB 1.922 43.725 42.059 -0.426 0.000 1.352 306 L HN 0.698 nan 8.230 nan 0.000 0.443 307 T N 0.000 114.469 114.554 -0.142 0.000 3.816 307 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 307 T CA 0.000 62.053 62.100 -0.079 0.000 1.349 307 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 307 T HN 0.000 nan 8.240 nan 0.000 0.658