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 3g87_1_A DATA FIRST_RESID 4 DATA SEQUENCE SMLNTFMFPG QGSQAKGMGG ALFDRFADLT AQADAVLGYS IRALCVDDPR DATA SEQUENCE DELGRTQFTQ PALYVVNALT YYAKCEDSGE TPDFLAGHSL GEFNALLAAG DATA SEQUENCE CFDFETGLKL VARRAELMSQ ARDGAMAAIV NASREQIERT LDEHGLVDTA DATA SEQUENCE IANDNTPSQL VISGPAHEIA RAEALFQHDR VRYLRLNTSG AFHSKFMRPA DATA SEQUENCE QQAFAAHLQS FRLADPAIPV ISNVSARPYE NGRVSEGLAQ QIASPVRWCE DATA SEQUENCE SIRYLLALAA ERGEAIEFTE LGHGDVLTRL VHTIRRQTPA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.590 174.600 -0.016 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.205 63.200 0.009 0.000 0.593 5 M N 0.788 120.381 119.600 -0.011 0.000 7.319 5 M HA -0.183 4.297 4.480 -0.000 0.000 0.274 5 M C -1.180 175.105 176.300 -0.024 0.000 0.480 5 M CA 1.467 56.757 55.300 -0.016 0.000 1.311 5 M CB -1.820 30.772 32.600 -0.013 0.000 0.421 5 M HN 0.474 nan 8.290 nan 0.000 0.395 6 L N 1.678 122.886 121.223 -0.025 0.000 2.455 6 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 6 L C 0.125 176.965 176.870 -0.050 0.000 1.174 6 L CA -0.056 54.775 54.840 -0.015 0.000 0.869 6 L CB 0.059 42.149 42.059 0.052 0.000 1.130 6 L HN 0.523 nan 8.230 nan 0.000 0.474 7 N N 1.310 119.982 118.700 -0.048 0.000 2.372 7 N HA 0.295 5.035 4.740 -0.000 0.000 0.285 7 N C -1.141 174.348 175.510 -0.035 0.000 1.008 7 N CA -0.407 52.614 53.050 -0.049 0.000 0.880 7 N CB 1.562 40.050 38.487 0.003 0.000 1.239 7 N HN 0.403 nan 8.380 nan 0.000 0.484 8 T N 4.262 118.780 114.554 -0.061 0.000 2.743 8 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 8 T C -0.398 174.488 174.700 0.310 0.000 0.972 8 T CA -0.289 61.851 62.100 0.067 0.000 0.967 8 T CB -0.091 68.733 68.868 -0.074 0.000 0.926 8 T HN 0.201 nan 8.240 nan 0.000 0.459 9 F N 4.780 124.761 119.950 0.052 0.000 2.410 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.348 9 F C 0.612 176.337 175.800 -0.126 0.000 1.106 9 F CA -1.964 56.002 58.000 -0.057 0.000 1.163 9 F CB 0.535 39.533 39.000 -0.003 0.000 1.129 9 F HN 0.446 nan 8.300 nan 0.000 0.516 10 M N 3.377 122.871 119.600 -0.176 0.000 2.393 10 M HA 0.695 5.175 4.480 -0.000 0.000 0.299 10 M C -2.217 173.812 176.300 -0.451 0.000 1.103 10 M CA -0.513 54.736 55.300 -0.086 0.000 0.910 10 M CB 2.528 35.315 32.600 0.311 0.000 1.659 10 M HN 0.263 nan 8.290 nan 0.000 0.445 11 F N 2.661 122.721 119.950 0.183 0.000 2.493 11 F HA 0.669 5.196 4.527 -0.000 0.000 0.329 11 F C -2.326 173.508 175.800 0.057 0.000 1.126 11 F CA -1.894 56.164 58.000 0.095 0.000 0.937 11 F CB 1.533 40.579 39.000 0.078 0.000 1.146 11 F HN 0.411 nan 8.300 nan 0.000 0.442 12 P HA 0.299 nan 4.420 nan 0.000 0.274 12 P C -0.176 177.170 177.300 0.076 0.000 1.237 12 P CA -0.036 63.082 63.100 0.030 0.000 0.793 12 P CB 1.430 33.131 31.700 0.001 0.000 0.977 13 G N 0.138 108.937 108.800 -0.002 0.000 3.119 13 G HA2 0.283 4.243 3.960 -0.000 0.000 0.206 13 G HA3 0.283 4.243 3.960 -0.000 0.000 0.206 13 G C -0.664 174.247 174.900 0.018 0.000 1.313 13 G CA -0.580 44.550 45.100 0.050 0.000 1.010 13 G HN 0.629 nan 8.290 nan 0.000 0.578 14 Q N -0.238 119.594 119.800 0.054 0.000 2.283 14 Q HA 0.344 4.684 4.340 -0.000 0.000 0.301 14 Q C 1.045 177.053 176.000 0.014 0.000 1.063 14 Q CA 1.387 57.227 55.803 0.062 0.000 0.952 14 Q CB 0.103 28.914 28.738 0.121 0.000 1.166 14 Q HN 1.577 nan 8.270 nan 0.000 0.381 15 G N 2.444 111.259 108.800 0.025 0.000 2.238 15 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 15 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 15 G C 0.658 175.562 174.900 0.007 0.000 0.996 15 G CA 0.470 45.570 45.100 0.001 0.000 0.632 15 G HN 0.958 nan 8.290 nan 0.000 0.503 16 S N 0.622 116.334 115.700 0.020 0.000 2.548 16 S HA 0.286 4.756 4.470 -0.000 0.000 0.215 16 S C 1.172 175.872 174.600 0.167 0.000 0.976 16 S CA 0.928 59.163 58.200 0.059 0.000 0.908 16 S CB 0.067 63.278 63.200 0.020 0.000 0.781 16 S HN 1.074 nan 8.310 nan 0.000 0.519 17 Q N 1.964 121.833 119.800 0.117 0.000 2.417 17 Q HA 0.673 5.013 4.340 -0.000 0.000 0.241 17 Q C -0.524 175.503 176.000 0.045 0.000 1.008 17 Q CA -0.230 55.626 55.803 0.088 0.000 0.901 17 Q CB 0.891 29.668 28.738 0.064 0.000 1.259 17 Q HN 0.412 nan 8.270 nan 0.000 0.489 18 A N 1.494 124.254 122.820 -0.100 0.000 2.594 18 A HA 0.377 4.697 4.320 -0.000 0.000 0.296 18 A C -1.030 176.453 177.584 -0.168 0.000 1.061 18 A CA -0.851 51.125 52.037 -0.102 0.000 0.689 18 A CB 1.212 20.199 19.000 -0.021 0.000 1.280 18 A HN 0.757 nan 8.150 nan 0.000 0.406 19 K N 0.565 120.917 120.400 -0.081 0.000 2.472 19 K HA 0.362 4.682 4.320 -0.000 0.000 0.280 19 K C 1.169 177.723 176.600 -0.077 0.000 1.028 19 K CA 1.726 57.973 56.287 -0.066 0.000 1.045 19 K CB 0.106 32.582 32.500 -0.039 0.000 0.902 19 K HN 2.043 nan 8.250 nan 0.000 0.478 20 G N 3.400 112.165 108.800 -0.059 0.000 2.231 20 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.206 20 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.206 20 G C 0.224 175.107 174.900 -0.030 0.000 0.996 20 G CA 0.106 45.193 45.100 -0.021 0.000 0.645 20 G HN 0.707 nan 8.290 nan 0.000 0.498 21 M N 0.193 119.695 119.600 -0.163 0.000 2.252 21 M HA 0.469 4.948 4.480 -0.000 0.000 0.329 21 M C 1.536 177.904 176.300 0.114 0.000 1.101 21 M CA 1.664 56.873 55.300 -0.152 0.000 1.117 21 M CB 0.879 33.294 32.600 -0.307 0.000 1.563 21 M HN 1.778 nan 8.290 nan 0.000 0.445 22 G N 1.466 110.329 108.800 0.105 0.000 4.526 22 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 22 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 22 G C 0.987 175.935 174.900 0.080 0.000 1.428 22 G CA 0.779 45.899 45.100 0.034 0.000 0.928 22 G HN 2.185 nan 8.290 nan 0.000 0.639 23 G N 0.128 109.066 108.800 0.232 0.000 2.543 23 G HA2 0.108 4.068 3.960 -0.000 0.000 0.286 23 G HA3 0.108 4.068 3.960 -0.000 0.000 0.286 23 G C 1.591 176.607 174.900 0.195 0.000 1.153 23 G CA 2.605 47.814 45.100 0.181 0.000 0.968 23 G HN 2.296 nan 8.290 nan 0.000 0.544 24 A N -0.257 122.629 122.820 0.111 0.000 2.169 24 A HA 0.537 4.857 4.320 -0.000 0.000 0.212 24 A C 2.538 180.162 177.584 0.067 0.000 1.153 24 A CA 1.607 53.697 52.037 0.089 0.000 0.756 24 A CB -0.276 18.753 19.000 0.049 0.000 0.813 24 A HN 0.883 nan 8.150 nan 0.000 0.471 25 L N -1.643 119.601 121.223 0.036 0.000 2.129 25 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 25 L C 2.279 179.172 176.870 0.038 0.000 1.087 25 L CA 1.411 56.268 54.840 0.027 0.000 0.757 25 L CB -0.583 41.452 42.059 -0.040 0.000 0.896 25 L HN 0.469 nan 8.230 nan 0.000 0.434 26 F N 0.038 120.076 119.950 0.146 0.000 2.134 26 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 26 F C 2.375 178.237 175.800 0.103 0.000 1.097 26 F CA 1.301 59.385 58.000 0.141 0.000 1.264 26 F CB -0.235 38.831 39.000 0.110 0.000 1.001 26 F HN 0.123 nan 8.300 nan 0.000 0.479 27 D N -0.417 120.118 120.400 0.224 0.000 2.162 27 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 27 D C 2.222 178.524 176.300 0.004 0.000 0.967 27 D CA 0.603 54.667 54.000 0.105 0.000 0.840 27 D CB -0.430 40.413 40.800 0.071 0.000 0.972 27 D HN 0.174 nan 8.370 nan 0.000 0.482 28 R N 0.007 120.464 120.500 -0.070 0.000 2.103 28 R HA -0.116 4.224 4.340 -0.000 0.000 0.242 28 R C 0.590 176.607 176.300 -0.470 0.000 1.142 28 R CA 1.027 56.946 56.100 -0.302 0.000 0.960 28 R CB -0.214 29.831 30.300 -0.425 0.000 0.858 28 R HN 0.094 nan 8.270 nan 0.000 0.439 29 F N 0.195 120.140 119.950 -0.009 0.000 2.883 29 F HA 0.357 4.884 4.527 -0.000 0.000 0.312 29 F C 1.283 177.087 175.800 0.006 0.000 1.246 29 F CA -0.300 57.678 58.000 -0.037 0.000 1.238 29 F CB 0.891 39.844 39.000 -0.078 0.000 1.195 29 F HN 0.103 nan 8.300 nan 0.000 0.526 30 A N -0.250 122.628 122.820 0.098 0.000 1.948 30 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 30 A C 1.981 179.633 177.584 0.113 0.000 1.177 30 A CA 2.192 54.292 52.037 0.106 0.000 0.636 30 A CB -0.323 18.709 19.000 0.054 0.000 0.815 30 A HN 0.354 nan 8.150 nan 0.000 0.449 31 D N -0.451 120.004 120.400 0.092 0.000 2.103 31 D HA -0.067 4.572 4.640 -0.000 0.000 0.199 31 D C 1.776 178.141 176.300 0.108 0.000 0.978 31 D CA 0.757 54.808 54.000 0.085 0.000 0.829 31 D CB -0.352 40.481 40.800 0.056 0.000 0.981 31 D HN 0.253 nan 8.370 nan 0.000 0.464 32 L N 0.900 122.168 121.223 0.076 0.000 2.012 32 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 32 L C 2.444 179.452 176.870 0.230 0.000 1.073 32 L CA 1.614 56.464 54.840 0.016 0.000 0.748 32 L CB -1.325 40.514 42.059 -0.367 0.000 0.891 32 L HN 0.044 nan 8.230 nan 0.000 0.431 33 T N -0.458 114.241 114.554 0.241 0.000 2.665 33 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 33 T C 1.928 176.762 174.700 0.223 0.000 1.035 33 T CA 1.528 63.813 62.100 0.308 0.000 1.151 33 T CB -0.450 68.625 68.868 0.346 0.000 0.862 33 T HN 0.444 nan 8.240 nan 0.000 0.438 34 A N 1.203 124.122 122.820 0.166 0.000 1.933 34 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 34 A C 2.279 179.938 177.584 0.126 0.000 1.175 34 A CA 1.489 53.597 52.037 0.119 0.000 0.628 34 A CB -0.633 18.421 19.000 0.091 0.000 0.814 34 A HN 0.570 nan 8.150 nan 0.000 0.444 35 Q N -0.623 119.283 119.800 0.176 0.000 2.124 35 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 35 Q C 2.388 178.488 176.000 0.167 0.000 0.977 35 Q CA 1.454 57.371 55.803 0.189 0.000 0.850 35 Q CB -0.367 28.547 28.738 0.293 0.000 0.901 35 Q HN 0.704 nan 8.270 nan 0.000 0.429 36 A N 1.343 124.307 122.820 0.239 0.000 1.897 36 A HA -0.183 4.136 4.320 -0.000 0.000 0.215 36 A C 1.587 179.177 177.584 0.009 0.000 1.181 36 A CA 1.510 53.634 52.037 0.144 0.000 0.620 36 A CB -0.322 18.857 19.000 0.298 0.000 0.821 36 A HN 0.227 nan 8.150 nan 0.000 0.443 37 D N 0.559 120.976 120.400 0.029 0.000 2.149 37 D HA -0.103 4.536 4.640 -0.000 0.000 0.198 37 D C 2.069 178.331 176.300 -0.063 0.000 0.990 37 D CA 1.572 55.544 54.000 -0.047 0.000 0.839 37 D CB -0.444 40.361 40.800 0.007 0.000 0.948 37 D HN 0.446 nan 8.370 nan 0.000 0.460 38 A N 0.448 123.260 122.820 -0.013 0.000 2.014 38 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 38 A C 2.451 180.009 177.584 -0.044 0.000 1.163 38 A CA 0.675 52.703 52.037 -0.015 0.000 0.652 38 A CB -0.363 18.646 19.000 0.016 0.000 0.808 38 A HN 0.148 nan 8.150 nan 0.000 0.449 39 V N -0.466 119.408 119.914 -0.067 0.000 2.488 39 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 39 V C 2.358 178.366 176.094 -0.143 0.000 1.046 39 V CA 1.638 63.884 62.300 -0.091 0.000 1.053 39 V CB -0.347 31.408 31.823 -0.112 0.000 0.679 39 V HN 0.561 nan 8.190 nan 0.000 0.458 40 L N -0.336 120.746 121.223 -0.236 0.000 2.298 40 L HA 0.312 4.652 4.340 -0.000 0.000 0.209 40 L C 1.781 178.430 176.870 -0.368 0.000 1.084 40 L CA 1.003 55.595 54.840 -0.413 0.000 0.816 40 L CB -0.256 41.333 42.059 -0.783 0.000 0.967 40 L HN 0.516 nan 8.230 nan 0.000 0.460 41 G N -0.226 108.433 108.800 -0.235 0.000 2.136 41 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 41 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 41 G C -0.103 174.826 174.900 0.048 0.000 0.989 41 G CA 0.458 45.521 45.100 -0.062 0.000 0.682 41 G HN 0.442 nan 8.290 nan 0.000 0.522 42 Y N -2.609 117.720 120.300 0.050 0.000 2.725 42 Y HA 0.800 5.349 4.550 -0.001 0.000 0.333 42 Y C -0.104 175.814 175.900 0.029 0.000 1.242 42 Y CA -1.448 56.678 58.100 0.043 0.000 1.059 42 Y CB 0.582 39.083 38.460 0.069 0.000 1.306 42 Y HN 0.473 nan 8.280 nan 0.000 0.454 43 S N 1.177 117.051 115.700 0.290 0.000 2.448 43 S HA 0.213 4.682 4.470 -0.000 0.000 0.279 43 S C 0.711 175.422 174.600 0.184 0.000 1.195 43 S CA -0.461 57.821 58.200 0.137 0.000 1.051 43 S CB 0.006 63.235 63.200 0.048 0.000 0.948 43 S HN 0.695 nan 8.310 nan 0.000 0.493 44 I N 5.952 126.570 120.570 0.079 0.000 2.394 44 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 44 I C 2.298 178.258 176.117 -0.261 0.000 1.136 44 I CA 1.321 62.665 61.300 0.073 0.000 1.425 44 I CB -0.335 37.754 38.000 0.148 0.000 1.079 44 I HN 0.764 nan 8.210 nan 0.000 0.425 45 R N 0.320 120.512 120.500 -0.515 0.000 2.073 45 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 45 R C 2.243 178.317 176.300 -0.376 0.000 1.120 45 R CA 1.254 56.811 56.100 -0.904 0.000 0.967 45 R CB -0.332 29.584 30.300 -0.641 0.000 0.862 45 R HN 0.408 nan 8.270 nan 0.000 0.436 46 A N 1.488 124.195 122.820 -0.189 0.000 1.877 46 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 46 A C 2.070 179.591 177.584 -0.105 0.000 1.186 46 A CA 1.391 53.362 52.037 -0.109 0.000 0.620 46 A CB -0.684 18.277 19.000 -0.066 0.000 0.822 46 A HN 0.401 nan 8.150 nan 0.000 0.443 47 L N -0.319 120.852 121.223 -0.087 0.000 2.042 47 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 47 L C 2.404 179.239 176.870 -0.059 0.000 1.076 47 L CA 2.415 57.197 54.840 -0.097 0.000 0.749 47 L CB -0.798 41.241 42.059 -0.033 0.000 0.893 47 L HN 0.453 nan 8.230 nan 0.000 0.432 48 C N -1.986 117.292 119.300 -0.036 0.000 2.500 48 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 48 C C 2.641 177.639 174.990 0.014 0.000 1.288 48 C CA 0.728 59.766 59.018 0.032 0.000 1.710 48 C CB -0.503 27.351 27.740 0.189 0.000 2.052 48 C HN 0.481 nan 8.230 nan 0.000 0.488 49 V N 0.999 120.906 119.914 -0.012 0.000 2.426 49 V HA -0.073 4.046 4.120 -0.000 0.000 0.242 49 V C 1.856 177.940 176.094 -0.018 0.000 1.036 49 V CA 2.044 64.350 62.300 0.011 0.000 1.044 49 V CB -0.533 31.308 31.823 0.029 0.000 0.688 49 V HN 0.482 nan 8.190 nan 0.000 0.462 50 D N -1.231 119.144 120.400 -0.041 0.000 2.324 50 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 50 D C 0.845 177.110 176.300 -0.059 0.000 0.984 50 D CA 0.554 54.528 54.000 -0.044 0.000 0.885 50 D CB -0.210 40.561 40.800 -0.049 0.000 0.996 50 D HN 0.341 nan 8.370 nan 0.000 0.505 51 D N 0.905 121.258 120.400 -0.080 0.000 2.755 51 D HA -0.145 4.494 4.640 -0.000 0.000 0.227 51 D C -1.452 174.781 176.300 -0.112 0.000 1.211 51 D CA 0.058 53.993 54.000 -0.107 0.000 0.663 51 D CB -0.005 40.741 40.800 -0.090 0.000 0.983 51 D HN 0.162 nan 8.370 nan 0.000 0.407 52 P HA -0.141 nan 4.420 nan 0.000 0.218 52 P C 0.894 178.127 177.300 -0.112 0.000 1.149 52 P CA 0.997 64.037 63.100 -0.100 0.000 0.817 52 P CB 0.161 31.806 31.700 -0.091 0.000 0.785 53 R N -0.037 120.367 120.500 -0.159 0.000 2.466 53 R HA 0.106 4.446 4.340 -0.000 0.000 0.279 53 R C -0.176 176.028 176.300 -0.159 0.000 0.976 53 R CA -0.194 55.810 56.100 -0.160 0.000 1.081 53 R CB -0.382 29.795 30.300 -0.204 0.000 1.215 53 R HN 0.118 nan 8.270 nan 0.000 0.546 54 D N 1.447 121.764 120.400 -0.139 0.000 2.735 54 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 54 D C 0.048 176.273 176.300 -0.125 0.000 1.175 54 D CA 0.925 54.860 54.000 -0.108 0.000 0.683 54 D CB -0.397 40.362 40.800 -0.069 0.000 1.008 54 D HN 0.517 nan 8.370 nan 0.000 0.416 55 E N -0.516 119.561 120.200 -0.205 0.000 2.389 55 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 55 E C 2.308 178.854 176.600 -0.090 0.000 0.978 55 E CA -0.267 55.965 56.400 -0.280 0.000 0.912 55 E CB 0.356 29.570 29.700 -0.810 0.000 0.907 55 E HN 0.341 nan 8.360 nan 0.000 0.494 56 L N 0.378 121.564 121.223 -0.062 0.000 2.129 56 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 56 L C 2.228 179.138 176.870 0.068 0.000 1.087 56 L CA 1.352 56.206 54.840 0.022 0.000 0.757 56 L CB -0.284 41.774 42.059 -0.001 0.000 0.896 56 L HN 0.244 nan 8.230 nan 0.000 0.434 57 G N -0.588 108.242 108.800 0.050 0.000 2.920 57 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 57 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 57 G C 0.600 175.557 174.900 0.094 0.000 1.159 57 G CA -0.316 44.822 45.100 0.063 0.000 0.784 57 G HN 0.258 nan 8.290 nan 0.000 0.535 58 R N 0.070 120.654 120.500 0.139 0.000 2.229 58 R HA 0.332 4.672 4.340 -0.000 0.000 0.328 58 R C 1.151 177.548 176.300 0.160 0.000 1.009 58 R CA -0.187 56.012 56.100 0.165 0.000 0.864 58 R CB 1.197 31.630 30.300 0.222 0.000 1.085 58 R HN -0.005 nan 8.270 nan 0.000 0.453 59 T N 1.871 116.500 114.554 0.124 0.000 2.822 59 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 59 T C 1.812 176.489 174.700 -0.039 0.000 1.064 59 T CA 1.684 63.833 62.100 0.082 0.000 1.131 59 T CB 0.074 69.042 68.868 0.166 0.000 0.858 59 T HN 0.596 nan 8.240 nan 0.000 0.483 60 Q N -0.703 119.019 119.800 -0.129 0.000 2.297 60 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 60 Q C 1.409 177.162 176.000 -0.412 0.000 0.962 60 Q CA 1.294 56.900 55.803 -0.329 0.000 0.879 60 Q CB -0.552 27.909 28.738 -0.463 0.000 0.947 60 Q HN 0.607 nan 8.270 nan 0.000 0.462 61 F N 1.376 121.329 119.950 0.004 0.000 2.453 61 F HA 0.157 4.684 4.527 0.000 0.000 0.284 61 F C 2.378 178.201 175.800 0.037 0.000 1.065 61 F CA 0.935 58.945 58.000 0.017 0.000 1.411 61 F CB -0.573 38.391 39.000 -0.060 0.000 1.131 61 F HN -0.072 nan 8.300 nan 0.000 0.582 62 T N 0.183 114.856 114.554 0.199 0.000 2.685 62 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 62 T C 1.879 176.642 174.700 0.105 0.000 1.034 62 T CA 1.899 64.080 62.100 0.135 0.000 1.149 62 T CB -0.398 68.534 68.868 0.108 0.000 0.860 62 T HN 0.321 nan 8.240 nan 0.000 0.449 63 Q N 0.127 119.957 119.800 0.050 0.000 2.049 63 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 63 Q C -0.406 175.613 176.000 0.030 0.000 0.971 63 Q CA 1.268 57.070 55.803 -0.002 0.000 0.833 63 Q CB -0.874 27.794 28.738 -0.117 0.000 0.896 63 Q HN 0.439 nan 8.270 nan 0.000 0.434 64 P HA -0.124 nan 4.420 nan 0.000 0.217 64 P C 0.790 178.218 177.300 0.215 0.000 1.150 64 P CA 1.714 64.871 63.100 0.095 0.000 0.832 64 P CB -0.083 31.682 31.700 0.108 0.000 0.787 65 A N -0.253 122.701 122.820 0.223 0.000 1.865 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 65 A C 2.232 179.946 177.584 0.217 0.000 1.191 65 A CA 1.619 53.798 52.037 0.236 0.000 0.623 65 A CB -1.711 17.405 19.000 0.194 0.000 0.826 65 A HN 0.092 nan 8.150 nan 0.000 0.444 66 L N -2.178 119.152 121.223 0.179 0.000 1.989 66 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 66 L C 2.638 179.618 176.870 0.184 0.000 1.071 66 L CA 2.184 57.124 54.840 0.167 0.000 0.749 66 L CB -0.805 41.342 42.059 0.146 0.000 0.890 66 L HN 0.614 nan 8.230 nan 0.000 0.431 67 Y N 0.297 120.642 120.300 0.074 0.000 2.128 67 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 67 Y C 2.371 178.344 175.900 0.121 0.000 1.154 67 Y CA 1.963 60.097 58.100 0.057 0.000 1.149 67 Y CB -0.283 38.160 38.460 -0.029 0.000 0.976 67 Y HN -0.139 nan 8.280 nan 0.000 0.505 68 V N -1.089 118.975 119.914 0.249 0.000 2.379 68 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 68 V C 2.323 178.477 176.094 0.100 0.000 1.044 68 V CA 1.534 63.995 62.300 0.269 0.000 1.036 68 V CB -0.727 31.365 31.823 0.449 0.000 0.664 68 V HN 0.344 nan 8.190 nan 0.000 0.453 69 V N 0.783 120.765 119.914 0.113 0.000 2.295 69 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 69 V C 2.373 178.477 176.094 0.015 0.000 1.049 69 V CA 2.140 64.459 62.300 0.031 0.000 1.024 69 V CB -0.905 30.977 31.823 0.098 0.000 0.648 69 V HN 0.542 nan 8.190 nan 0.000 0.447 70 N N 0.783 119.508 118.700 0.041 0.000 2.069 70 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 70 N C 1.904 177.401 175.510 -0.022 0.000 1.031 70 N CA 1.837 54.937 53.050 0.082 0.000 0.852 70 N CB -0.738 37.818 38.487 0.115 0.000 1.018 70 N HN 0.484 nan 8.380 nan 0.000 0.423 71 A N 0.771 123.455 122.820 -0.226 0.000 1.883 71 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 71 A C 2.173 179.539 177.584 -0.364 0.000 1.186 71 A CA 1.189 53.008 52.037 -0.365 0.000 0.624 71 A CB -0.759 18.053 19.000 -0.314 0.000 0.822 71 A HN 0.156 nan 8.150 nan 0.000 0.444 72 L N -0.178 120.907 121.223 -0.229 0.000 2.046 72 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 72 L C 2.764 179.549 176.870 -0.141 0.000 1.077 72 L CA 2.430 57.107 54.840 -0.272 0.000 0.747 72 L CB -1.332 40.606 42.059 -0.200 0.000 0.896 72 L HN 0.409 nan 8.230 nan 0.000 0.432 73 T N -1.588 112.934 114.554 -0.053 0.000 2.684 73 T HA -0.301 4.048 4.350 -0.000 0.000 0.267 73 T C 1.745 176.444 174.700 -0.002 0.000 1.036 73 T CA 1.911 64.014 62.100 0.004 0.000 1.148 73 T CB -0.585 68.298 68.868 0.025 0.000 0.863 73 T HN 0.374 nan 8.240 nan 0.000 0.436 74 Y N 1.207 121.426 120.300 -0.135 0.000 2.128 74 Y HA -0.251 4.298 4.550 -0.000 0.000 0.284 74 Y C 2.114 177.930 175.900 -0.140 0.000 1.154 74 Y CA 1.124 59.147 58.100 -0.128 0.000 1.149 74 Y CB -0.728 37.684 38.460 -0.081 0.000 0.976 74 Y HN 0.206 nan 8.280 nan 0.000 0.505 75 Y N 0.268 120.354 120.300 -0.356 0.000 2.165 75 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 75 Y C 2.773 178.602 175.900 -0.117 0.000 1.155 75 Y CA 0.973 58.808 58.100 -0.441 0.000 1.164 75 Y CB -1.503 36.504 38.460 -0.754 0.000 0.978 75 Y HN 0.277 nan 8.280 nan 0.000 0.513 76 A N 0.282 123.212 122.820 0.184 0.000 1.865 76 A HA -0.289 4.030 4.320 -0.000 0.000 0.217 76 A C 2.250 179.873 177.584 0.065 0.000 1.191 76 A CA 2.251 54.432 52.037 0.240 0.000 0.623 76 A CB -0.738 18.391 19.000 0.214 0.000 0.826 76 A HN 0.343 nan 8.150 nan 0.000 0.444 77 K N -0.235 120.148 120.400 -0.027 0.000 2.044 77 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 77 K C 1.865 178.438 176.600 -0.044 0.000 1.049 77 K CA 2.164 58.408 56.287 -0.072 0.000 0.927 77 K CB -1.080 31.312 32.500 -0.179 0.000 0.713 77 K HN 0.503 nan 8.250 nan 0.000 0.443 78 C N 0.950 120.191 119.300 -0.097 0.000 2.432 78 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 78 C C 2.342 177.337 174.990 0.008 0.000 1.249 78 C CA 1.124 60.112 59.018 -0.049 0.000 1.725 78 C CB -0.837 26.801 27.740 -0.170 0.000 2.028 78 C HN 0.599 nan 8.230 nan 0.000 0.477 79 E N 0.678 120.896 120.200 0.030 0.000 2.072 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 79 E C 1.531 178.149 176.600 0.029 0.000 0.985 79 E CA 1.330 57.757 56.400 0.045 0.000 0.801 79 E CB -0.152 29.597 29.700 0.082 0.000 0.750 79 E HN 0.652 nan 8.360 nan 0.000 0.452 80 D N -0.242 120.175 120.400 0.027 0.000 2.201 80 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 80 D C 2.135 178.444 176.300 0.014 0.000 0.961 80 D CA 1.330 55.340 54.000 0.016 0.000 0.861 80 D CB -0.223 40.584 40.800 0.013 0.000 0.997 80 D HN 0.109 nan 8.370 nan 0.000 0.486 81 S N -0.669 115.043 115.700 0.019 0.000 2.458 81 S HA 0.199 4.669 4.470 -0.000 0.000 0.223 81 S C 1.899 176.520 174.600 0.035 0.000 1.019 81 S CA 1.196 59.411 58.200 0.025 0.000 0.937 81 S CB 0.231 63.449 63.200 0.030 0.000 0.788 81 S HN 0.303 nan 8.310 nan 0.000 0.511 82 G N 1.003 109.826 108.800 0.038 0.000 2.184 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 82 G C -0.183 174.748 174.900 0.053 0.000 0.975 82 G CA 0.445 45.567 45.100 0.037 0.000 0.642 82 G HN 0.661 nan 8.290 nan 0.000 0.536 83 E N 1.079 121.337 120.200 0.096 0.000 2.366 83 E HA 0.493 4.843 4.350 -0.000 0.000 0.266 83 E C 0.432 177.098 176.600 0.109 0.000 1.051 83 E CA 0.449 56.924 56.400 0.125 0.000 0.884 83 E CB 0.751 30.585 29.700 0.223 0.000 1.006 83 E HN 0.424 nan 8.360 nan 0.000 0.417 84 T N -0.349 114.186 114.554 -0.031 0.000 2.863 84 T HA 0.470 4.819 4.350 -0.000 0.000 0.285 84 T C -2.569 171.881 174.700 -0.417 0.000 1.009 84 T CA -2.293 59.704 62.100 -0.173 0.000 0.989 84 T CB 1.580 70.381 68.868 -0.112 0.000 1.004 84 T HN 0.176 nan 8.240 nan 0.000 0.455 85 P HA 0.361 nan 4.420 nan 0.000 0.278 85 P C -0.260 176.813 177.300 -0.379 0.000 1.238 85 P CA -0.306 62.341 63.100 -0.754 0.000 0.794 85 P CB 1.016 32.187 31.700 -0.882 0.000 0.955 86 D N 0.411 120.623 120.400 -0.314 0.000 2.366 86 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 86 D C -0.115 175.778 176.300 -0.679 0.000 1.022 86 D CA 1.067 54.804 54.000 -0.437 0.000 0.868 86 D CB 0.228 40.804 40.800 -0.374 0.000 0.953 86 D HN 0.284 nan 8.370 nan 0.000 0.514 87 F N 0.046 119.937 119.950 -0.099 0.000 2.665 87 F HA 0.398 4.925 4.527 -0.000 0.000 0.308 87 F C -0.891 174.926 175.800 0.027 0.000 1.112 87 F CA -0.798 57.188 58.000 -0.023 0.000 0.972 87 F CB 1.571 40.560 39.000 -0.017 0.000 1.295 87 F HN -0.384 nan 8.300 nan 0.000 0.440 88 L N 2.458 123.852 121.223 0.285 0.000 2.408 88 L HA 0.973 5.312 4.340 -0.000 0.000 0.268 88 L C -0.817 176.235 176.870 0.304 0.000 0.986 88 L CA -0.772 54.238 54.840 0.282 0.000 0.820 88 L CB 2.158 44.343 42.059 0.209 0.000 1.303 88 L HN 0.758 nan 8.230 nan 0.000 0.411 89 A N 1.579 124.624 122.820 0.376 0.000 2.520 89 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 89 A C -0.766 177.158 177.584 0.566 0.000 1.051 89 A CA -0.260 52.013 52.037 0.394 0.000 0.690 89 A CB 1.911 21.064 19.000 0.254 0.000 1.281 89 A HN 0.739 nan 8.150 nan 0.000 0.402 90 G N 0.253 109.373 108.800 0.534 0.000 2.620 90 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 90 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 90 G C -1.348 173.775 174.900 0.372 0.000 1.347 90 G CA -0.400 44.992 45.100 0.488 0.000 0.971 90 G HN 0.777 nan 8.290 nan 0.000 0.488 91 H N 1.809 120.919 119.070 0.067 0.000 2.741 91 H HA 0.413 4.969 4.556 -0.000 0.000 0.282 91 H C 1.144 176.480 175.328 0.012 0.000 1.122 91 H CA 0.950 56.928 56.048 -0.116 0.000 1.293 91 H CB 0.847 30.288 29.762 -0.534 0.000 1.415 91 H HN 0.819 nan 8.280 nan 0.000 0.472 92 S N 3.914 119.657 115.700 0.071 0.000 4.158 92 S HA -0.299 4.170 4.470 -0.000 0.000 0.539 92 S C 1.787 176.543 174.600 0.261 0.000 1.860 92 S CA 1.365 59.672 58.200 0.178 0.000 4.243 92 S CB -1.242 62.126 63.200 0.280 0.000 0.295 92 S HN 0.582 nan 8.310 nan 0.000 0.455 93 L N 2.653 124.028 121.223 0.253 0.000 1.997 93 L HA -0.047 4.293 4.340 -0.000 0.000 0.216 93 L C 2.658 179.742 176.870 0.356 0.000 1.074 93 L CA 3.258 58.264 54.840 0.276 0.000 0.763 93 L CB -2.150 39.998 42.059 0.148 0.000 0.890 93 L HN 0.903 nan 8.230 nan 0.000 0.434 94 G N -0.622 108.346 108.800 0.280 0.000 2.549 94 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.222 94 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.222 94 G C 1.448 176.508 174.900 0.267 0.000 1.100 94 G CA 0.933 46.206 45.100 0.289 0.000 0.739 94 G HN 0.666 nan 8.290 nan 0.000 0.577 95 E N -0.508 119.839 120.200 0.245 0.000 2.153 95 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 95 E C 1.909 178.525 176.600 0.027 0.000 0.988 95 E CA 0.515 56.996 56.400 0.136 0.000 0.811 95 E CB -0.235 29.518 29.700 0.089 0.000 0.746 95 E HN 0.506 nan 8.360 nan 0.000 0.466 96 F N 1.106 121.155 119.950 0.164 0.000 2.134 96 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 96 F C 1.957 177.898 175.800 0.235 0.000 1.097 96 F CA 1.631 59.798 58.000 0.277 0.000 1.264 96 F CB -0.318 38.827 39.000 0.242 0.000 1.001 96 F HN 0.095 nan 8.300 nan 0.000 0.479 97 N N -0.103 118.659 118.700 0.103 0.000 2.244 97 N HA -0.088 4.651 4.740 -0.000 0.000 0.183 97 N C 1.916 176.913 175.510 -0.856 0.000 1.016 97 N CA 0.918 53.644 53.050 -0.541 0.000 0.866 97 N CB -0.316 37.548 38.487 -1.037 0.000 0.980 97 N HN 0.236 nan 8.380 nan 0.000 0.430 98 A N 1.076 123.611 122.820 -0.475 0.000 1.858 98 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 98 A C 2.084 179.525 177.584 -0.240 0.000 1.190 98 A CA 1.061 53.001 52.037 -0.163 0.000 0.617 98 A CB -0.844 18.229 19.000 0.121 0.000 0.827 98 A HN 0.191 nan 8.150 nan 0.000 0.443 99 L N -0.984 120.073 121.223 -0.278 0.000 2.079 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 99 L C 2.572 179.029 176.870 -0.689 0.000 1.081 99 L CA 1.167 55.708 54.840 -0.499 0.000 0.752 99 L CB -0.613 41.117 42.059 -0.549 0.000 0.896 99 L HN 0.484 nan 8.230 nan 0.000 0.433 100 L N 0.520 121.448 121.223 -0.491 0.000 1.989 100 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 100 L C 2.597 179.281 176.870 -0.309 0.000 1.071 100 L CA 2.152 56.795 54.840 -0.329 0.000 0.749 100 L CB -0.749 41.296 42.059 -0.023 0.000 0.890 100 L HN 0.138 nan 8.230 nan 0.000 0.431 101 A N -0.832 121.715 122.820 -0.455 0.000 2.125 101 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 101 A C 2.214 179.712 177.584 -0.144 0.000 1.156 101 A CA 1.305 53.118 52.037 -0.374 0.000 0.671 101 A CB -0.960 17.676 19.000 -0.606 0.000 0.794 101 A HN 0.581 nan 8.150 nan 0.000 0.459 102 A N -1.843 120.857 122.820 -0.201 0.000 2.251 102 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 102 A C 1.710 179.201 177.584 -0.156 0.000 1.187 102 A CA 1.095 53.038 52.037 -0.156 0.000 0.823 102 A CB -0.751 18.140 19.000 -0.182 0.000 0.846 102 A HN 1.794 nan 8.150 nan 0.000 0.486 103 G N -2.195 106.500 108.800 -0.175 0.000 2.132 103 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.234 103 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.234 103 G C 0.809 175.598 174.900 -0.185 0.000 0.989 103 G CA 0.331 45.361 45.100 -0.118 0.000 0.676 103 G HN 0.517 nan 8.290 nan 0.000 0.522 104 C N -0.468 118.600 119.300 -0.386 0.000 2.446 104 C HA 0.503 4.963 4.460 -0.000 0.000 0.279 104 C C 0.996 175.803 174.990 -0.305 0.000 1.366 104 C CA 1.262 60.030 59.018 -0.416 0.000 1.763 104 C CB -1.606 25.768 27.740 -0.611 0.000 1.929 104 C HN 0.800 nan 8.230 nan 0.000 0.509 105 F N -0.033 119.928 119.950 0.018 0.000 2.745 105 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 105 F C -0.785 175.069 175.800 0.091 0.000 1.155 105 F CA -2.223 55.804 58.000 0.046 0.000 0.937 105 F CB 0.095 39.106 39.000 0.019 0.000 1.361 105 F HN -0.060 nan 8.300 nan 0.000 0.472 106 D N 0.184 120.829 120.400 0.408 0.000 2.451 106 D HA 0.179 4.819 4.640 -0.000 0.000 0.259 106 D C 0.839 177.418 176.300 0.465 0.000 1.201 106 D CA -0.497 53.722 54.000 0.366 0.000 1.028 106 D CB 0.204 41.161 40.800 0.261 0.000 1.095 106 D HN 0.501 nan 8.370 nan 0.000 0.539 107 F N 0.090 120.225 119.950 0.309 0.000 2.095 107 F HA -0.115 4.412 4.527 0.000 0.000 0.298 107 F C 2.001 177.974 175.800 0.288 0.000 1.104 107 F CA 1.792 60.002 58.000 0.351 0.000 1.232 107 F CB -0.186 38.992 39.000 0.297 0.000 0.987 107 F HN 0.419 nan 8.300 nan 0.000 0.475 108 E N -0.673 119.550 120.200 0.039 0.000 2.110 108 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 108 E C 2.105 178.595 176.600 -0.183 0.000 0.988 108 E CA 1.765 58.087 56.400 -0.129 0.000 0.804 108 E CB -0.266 29.457 29.700 0.038 0.000 0.745 108 E HN 0.388 nan 8.360 nan 0.000 0.458 109 T N -0.231 114.265 114.554 -0.098 0.000 2.857 109 T HA -0.076 4.273 4.350 -0.000 0.000 0.266 109 T C 1.854 176.177 174.700 -0.629 0.000 1.048 109 T CA 1.054 63.009 62.100 -0.242 0.000 1.139 109 T CB -0.352 68.484 68.868 -0.052 0.000 0.874 109 T HN 0.353 nan 8.240 nan 0.000 0.455 110 G N 1.451 109.872 108.800 -0.631 0.000 2.402 110 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 110 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 110 G C 1.513 175.728 174.900 -1.142 0.000 1.162 110 G CA 0.618 45.123 45.100 -0.992 0.000 0.777 110 G HN 0.406 nan 8.290 nan 0.000 0.539 111 L N 0.536 121.156 121.223 -1.005 0.000 2.056 111 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 111 L C 2.689 179.190 176.870 -0.615 0.000 1.078 111 L CA 1.920 56.199 54.840 -0.934 0.000 0.749 111 L CB -0.517 41.178 42.059 -0.607 0.000 0.901 111 L HN 0.123 nan 8.230 nan 0.000 0.433 112 K N -0.654 119.461 120.400 -0.474 0.000 2.063 112 K HA -0.163 4.156 4.320 -0.000 0.000 0.208 112 K C 2.038 178.442 176.600 -0.326 0.000 1.048 112 K CA 1.879 57.977 56.287 -0.315 0.000 0.928 112 K CB -0.367 32.018 32.500 -0.191 0.000 0.713 112 K HN 0.337 nan 8.250 nan 0.000 0.442 113 L N 0.326 121.225 121.223 -0.540 0.000 2.083 113 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 113 L C 2.302 178.973 176.870 -0.332 0.000 1.083 113 L CA 0.841 55.483 54.840 -0.330 0.000 0.752 113 L CB -0.517 41.328 42.059 -0.357 0.000 0.899 113 L HN 0.007 nan 8.230 nan 0.000 0.433 114 V N 0.150 119.640 119.914 -0.706 0.000 2.307 114 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 114 V C 2.792 178.607 176.094 -0.464 0.000 1.045 114 V CA 1.795 63.628 62.300 -0.778 0.000 1.024 114 V CB -0.808 30.471 31.823 -0.906 0.000 0.651 114 V HN 0.477 nan 8.190 nan 0.000 0.449 115 A N 0.188 122.788 122.820 -0.367 0.000 1.908 115 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 115 A C 2.316 179.759 177.584 -0.235 0.000 1.181 115 A CA 2.344 54.225 52.037 -0.260 0.000 0.627 115 A CB -0.530 18.339 19.000 -0.218 0.000 0.818 115 A HN 0.500 nan 8.150 nan 0.000 0.445 116 R N -0.344 120.018 120.500 -0.230 0.000 2.075 116 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 116 R C 2.377 178.597 176.300 -0.134 0.000 1.126 116 R CA 1.630 57.590 56.100 -0.234 0.000 0.963 116 R CB -0.401 29.573 30.300 -0.543 0.000 0.858 116 R HN 0.539 nan 8.270 nan 0.000 0.435 117 R N -0.206 120.198 120.500 -0.159 0.000 2.091 117 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 117 R C 1.926 178.022 176.300 -0.341 0.000 1.136 117 R CA 1.774 57.644 56.100 -0.383 0.000 0.959 117 R CB -0.380 29.483 30.300 -0.728 0.000 0.856 117 R HN 0.338 nan 8.270 nan 0.000 0.437 118 A N 0.573 123.204 122.820 -0.316 0.000 1.897 118 A HA -0.163 4.156 4.320 -0.000 0.000 0.215 118 A C 1.964 179.415 177.584 -0.222 0.000 1.181 118 A CA 1.498 53.370 52.037 -0.275 0.000 0.620 118 A CB -0.470 18.381 19.000 -0.248 0.000 0.821 118 A HN 0.483 nan 8.150 nan 0.000 0.443 119 E N 0.540 120.618 120.200 -0.204 0.000 2.038 119 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 119 E C 1.786 178.314 176.600 -0.120 0.000 1.000 119 E CA 1.678 57.980 56.400 -0.162 0.000 0.803 119 E CB -0.517 29.093 29.700 -0.149 0.000 0.750 119 E HN 0.570 nan 8.360 nan 0.000 0.448 120 L N -0.403 120.751 121.223 -0.116 0.000 2.017 120 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 120 L C 2.806 179.633 176.870 -0.072 0.000 1.073 120 L CA 1.514 56.310 54.840 -0.073 0.000 0.745 120 L CB -0.453 41.579 42.059 -0.045 0.000 0.894 120 L HN 0.212 nan 8.230 nan 0.000 0.432 121 M N -0.352 119.157 119.600 -0.153 0.000 2.202 121 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 121 M C 2.550 178.871 176.300 0.035 0.000 1.063 121 M CA 1.958 57.159 55.300 -0.166 0.000 1.097 121 M CB -0.457 31.815 32.600 -0.547 0.000 1.382 121 M HN 0.418 nan 8.290 nan 0.000 0.413 122 S N -0.003 115.693 115.700 -0.007 0.000 2.469 122 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 122 S C 1.623 176.250 174.600 0.045 0.000 0.998 122 S CA 1.083 59.310 58.200 0.046 0.000 0.957 122 S CB -0.347 62.836 63.200 -0.028 0.000 0.764 122 S HN 0.581 nan 8.310 nan 0.000 0.514 123 Q N 0.950 120.768 119.800 0.029 0.000 2.311 123 Q HA 0.331 4.671 4.340 -0.000 0.000 0.203 123 Q C 0.981 177.011 176.000 0.050 0.000 0.954 123 Q CA 0.528 56.348 55.803 0.028 0.000 0.885 123 Q CB -0.282 28.465 28.738 0.014 0.000 0.963 123 Q HN 0.729 nan 8.270 nan 0.000 0.471 124 A N 2.027 124.899 122.820 0.087 0.000 2.545 124 A HA 0.030 4.350 4.320 -0.000 0.000 0.253 124 A C -0.016 177.593 177.584 0.042 0.000 1.074 124 A CA 0.278 52.371 52.037 0.093 0.000 0.760 124 A CB 0.138 19.243 19.000 0.174 0.000 1.005 124 A HN 0.077 nan 8.150 nan 0.000 0.506 125 R N 1.687 122.195 120.500 0.013 0.000 2.720 125 R HA 0.398 4.737 4.340 -0.000 0.000 0.272 125 R C -0.308 175.956 176.300 -0.060 0.000 0.991 125 R CA -0.463 55.627 56.100 -0.018 0.000 1.010 125 R CB 0.885 31.181 30.300 -0.007 0.000 1.141 125 R HN 0.831 nan 8.270 nan 0.000 0.494 126 D N -1.073 119.282 120.400 -0.075 0.000 3.028 126 D HA -0.132 4.508 4.640 -0.000 0.000 0.207 126 D C 0.358 176.546 176.300 -0.187 0.000 1.100 126 D CA 1.891 55.829 54.000 -0.103 0.000 0.995 126 D CB -0.941 39.811 40.800 -0.081 0.000 1.108 126 D HN 0.753 nan 8.370 nan 0.000 0.421 127 G N -0.696 107.977 108.800 -0.212 0.000 2.601 127 G HA2 0.861 4.821 3.960 -0.000 0.000 0.317 127 G HA3 0.861 4.821 3.960 -0.000 0.000 0.317 127 G C -0.659 174.102 174.900 -0.232 0.000 1.246 127 G CA 0.251 45.188 45.100 -0.273 0.000 1.012 127 G HN 0.511 nan 8.290 nan 0.000 0.494 128 A N -0.843 121.841 122.820 -0.226 0.000 2.581 128 A HA 0.842 5.162 4.320 -0.000 0.000 0.290 128 A C -0.975 176.504 177.584 -0.175 0.000 1.119 128 A CA -0.660 51.258 52.037 -0.199 0.000 0.670 128 A CB 1.219 20.143 19.000 -0.126 0.000 1.280 128 A HN 0.733 nan 8.150 nan 0.000 0.425 129 M N -0.580 118.925 119.600 -0.158 0.000 2.569 129 M HA 0.729 5.209 4.480 -0.000 0.000 0.279 129 M C -0.629 175.579 176.300 -0.154 0.000 1.253 129 M CA -0.458 54.767 55.300 -0.126 0.000 0.867 129 M CB 2.616 35.147 32.600 -0.115 0.000 1.727 129 M HN 1.478 nan 8.290 nan 0.000 0.467 130 A N 1.112 123.816 122.820 -0.192 0.000 2.547 130 A HA 0.911 5.231 4.320 -0.000 0.000 0.297 130 A C -1.559 175.835 177.584 -0.317 0.000 1.056 130 A CA -0.666 51.152 52.037 -0.364 0.000 0.688 130 A CB 1.448 20.067 19.000 -0.635 0.000 1.282 130 A HN 0.969 nan 8.150 nan 0.000 0.400 131 A N 2.161 124.789 122.820 -0.321 0.000 2.301 131 A HA 0.719 5.039 4.320 -0.000 0.000 0.312 131 A C -0.415 177.019 177.584 -0.250 0.000 1.182 131 A CA -0.352 51.551 52.037 -0.223 0.000 0.826 131 A CB 0.152 19.056 19.000 -0.159 0.000 1.134 131 A HN 0.705 nan 8.150 nan 0.000 0.501 132 I N 2.591 123.034 120.570 -0.212 0.000 2.404 132 I HA 0.442 4.611 4.170 -0.000 0.000 0.293 132 I C -0.174 175.870 176.117 -0.121 0.000 0.992 132 I CA -0.815 60.361 61.300 -0.208 0.000 1.149 132 I CB 1.101 38.869 38.000 -0.387 0.000 1.315 132 I HN 0.340 nan 8.210 nan 0.000 0.446 133 V N 7.113 126.986 119.914 -0.069 0.000 2.495 133 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 133 V C 0.202 176.279 176.094 -0.029 0.000 1.031 133 V CA -0.257 62.017 62.300 -0.043 0.000 0.871 133 V CB 0.953 32.757 31.823 -0.031 0.000 0.988 133 V HN 0.971 nan 8.190 nan 0.000 0.432 134 N N 3.048 121.734 118.700 -0.024 0.000 2.937 134 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 134 N C -0.257 175.253 175.510 0.001 0.000 1.069 134 N CA 0.731 53.772 53.050 -0.015 0.000 0.822 134 N CB -1.060 37.413 38.487 -0.024 0.000 1.122 134 N HN 1.113 nan 8.380 nan 0.000 0.554 135 A N 0.260 123.086 122.820 0.011 0.000 2.355 135 A HA 0.786 5.106 4.320 -0.000 0.000 0.324 135 A C 0.522 178.124 177.584 0.029 0.000 1.117 135 A CA -0.017 52.050 52.037 0.050 0.000 0.785 135 A CB 1.151 20.219 19.000 0.113 0.000 1.254 135 A HN 0.354 nan 8.150 nan 0.000 0.453 136 S N 0.996 116.723 115.700 0.045 0.000 2.655 136 S HA 0.281 4.750 4.470 -0.000 0.000 0.265 136 S C 1.226 175.849 174.600 0.038 0.000 1.240 136 S CA 0.089 58.309 58.200 0.033 0.000 0.986 136 S CB 0.723 63.944 63.200 0.035 0.000 0.985 136 S HN 0.882 nan 8.310 nan 0.000 0.562 137 R N 0.397 120.915 120.500 0.029 0.000 2.105 137 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 137 R C 1.660 177.991 176.300 0.052 0.000 1.135 137 R CA 1.948 58.066 56.100 0.031 0.000 0.967 137 R CB -0.487 29.827 30.300 0.023 0.000 0.861 137 R HN 0.813 nan 8.270 nan 0.000 0.442 138 E N 0.323 120.554 120.200 0.052 0.000 2.107 138 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 138 E C 2.104 178.754 176.600 0.083 0.000 0.982 138 E CA 1.286 57.721 56.400 0.059 0.000 0.809 138 E CB 0.076 29.803 29.700 0.046 0.000 0.756 138 E HN 0.457 nan 8.360 nan 0.000 0.459 139 Q N -0.057 119.802 119.800 0.099 0.000 2.079 139 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 139 Q C 2.184 178.307 176.000 0.206 0.000 0.974 139 Q CA 1.050 56.938 55.803 0.141 0.000 0.840 139 Q CB -0.066 28.764 28.738 0.154 0.000 0.898 139 Q HN 0.349 nan 8.270 nan 0.000 0.430 140 I N 0.783 121.474 120.570 0.202 0.000 2.163 140 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 140 I C 2.031 178.289 176.117 0.235 0.000 1.081 140 I CA 1.297 62.757 61.300 0.266 0.000 1.353 140 I CB -0.307 37.738 38.000 0.075 0.000 1.054 140 I HN 0.241 nan 8.210 nan 0.000 0.407 141 E N 0.424 120.710 120.200 0.143 0.000 2.110 141 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 141 E C 2.279 178.949 176.600 0.117 0.000 0.988 141 E CA 0.974 57.444 56.400 0.117 0.000 0.804 141 E CB -0.120 29.626 29.700 0.078 0.000 0.745 141 E HN 0.336 nan 8.360 nan 0.000 0.458 142 R N 0.402 120.970 120.500 0.113 0.000 2.066 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 142 R C 2.285 178.654 176.300 0.115 0.000 1.131 142 R CA 1.794 57.949 56.100 0.093 0.000 0.955 142 R CB -0.193 30.154 30.300 0.079 0.000 0.851 142 R HN 0.069 nan 8.270 nan 0.000 0.432 143 T N 1.719 116.366 114.554 0.156 0.000 2.684 143 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 143 T C 1.803 176.630 174.700 0.213 0.000 1.036 143 T CA 1.592 63.792 62.100 0.167 0.000 1.148 143 T CB -0.201 68.719 68.868 0.087 0.000 0.863 143 T HN 0.166 nan 8.240 nan 0.000 0.436 144 L N 1.007 122.359 121.223 0.215 0.000 2.012 144 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 144 L C 2.563 179.520 176.870 0.145 0.000 1.073 144 L CA 1.320 56.275 54.840 0.191 0.000 0.748 144 L CB -0.744 41.427 42.059 0.187 0.000 0.891 144 L HN 0.190 nan 8.230 nan 0.000 0.431 145 D N 0.193 120.659 120.400 0.111 0.000 2.104 145 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 145 D C 2.093 178.415 176.300 0.037 0.000 0.994 145 D CA 1.329 55.371 54.000 0.069 0.000 0.830 145 D CB -0.175 40.654 40.800 0.049 0.000 0.959 145 D HN 0.420 nan 8.370 nan 0.000 0.452 146 E N -0.355 119.855 120.200 0.017 0.000 2.204 146 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 146 E C 1.091 177.516 176.600 -0.292 0.000 0.990 146 E CA 0.723 57.043 56.400 -0.133 0.000 0.821 146 E CB 0.064 29.652 29.700 -0.187 0.000 0.750 146 E HN 0.493 nan 8.360 nan 0.000 0.477 147 H N -1.219 117.845 119.070 -0.009 0.000 2.487 147 H HA 0.209 4.765 4.556 -0.000 0.000 0.290 147 H C 0.897 176.232 175.328 0.011 0.000 1.081 147 H CA 0.449 56.490 56.048 -0.012 0.000 1.116 147 H CB 0.904 30.644 29.762 -0.037 0.000 1.560 147 H HN 0.258 nan 8.280 nan 0.000 0.548 148 G N 1.784 110.633 108.800 0.082 0.000 2.203 148 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 148 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 148 G C 0.424 175.380 174.900 0.093 0.000 1.012 148 G CA -0.010 45.135 45.100 0.076 0.000 0.749 148 G HN 0.413 nan 8.290 nan 0.000 0.512 149 L N 1.310 122.595 121.223 0.103 0.000 2.391 149 L HA 0.231 4.571 4.340 -0.000 0.000 0.249 149 L C 2.133 179.056 176.870 0.088 0.000 1.308 149 L CA -0.137 54.756 54.840 0.089 0.000 1.209 149 L CB 0.186 42.304 42.059 0.099 0.000 1.401 149 L HN 0.239 nan 8.230 nan 0.000 0.416 150 V N -2.973 116.993 119.914 0.086 0.000 2.667 150 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 150 V C 1.025 177.178 176.094 0.099 0.000 1.065 150 V CA 1.211 63.562 62.300 0.085 0.000 1.083 150 V CB -0.143 31.727 31.823 0.079 0.000 0.692 150 V HN 0.538 nan 8.190 nan 0.000 0.468 151 D N 0.436 120.913 120.400 0.129 0.000 2.424 151 D HA 0.212 4.852 4.640 -0.000 0.000 0.220 151 D C 0.242 176.676 176.300 0.223 0.000 1.150 151 D CA 0.318 54.441 54.000 0.205 0.000 0.831 151 D CB 0.762 41.773 40.800 0.352 0.000 0.981 151 D HN 0.473 nan 8.370 nan 0.000 0.500 152 T N 0.781 115.417 114.554 0.137 0.000 2.794 152 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 152 T C -0.122 174.643 174.700 0.108 0.000 0.987 152 T CA -0.520 61.651 62.100 0.119 0.000 0.993 152 T CB 2.174 71.096 68.868 0.090 0.000 0.939 152 T HN 0.042 nan 8.240 nan 0.000 0.449 153 A N 2.807 125.688 122.820 0.101 0.000 2.552 153 A HA 0.814 5.134 4.320 -0.000 0.000 0.288 153 A C -0.911 176.712 177.584 0.064 0.000 1.193 153 A CA -0.881 51.204 52.037 0.079 0.000 0.713 153 A CB 0.982 20.026 19.000 0.072 0.000 1.305 153 A HN 0.699 nan 8.150 nan 0.000 0.424 154 I N 0.960 121.560 120.570 0.050 0.000 2.556 154 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 154 I C 1.168 177.318 176.117 0.054 0.000 1.114 154 I CA 0.642 61.964 61.300 0.036 0.000 1.418 154 I CB 0.608 38.623 38.000 0.024 0.000 1.394 154 I HN 0.779 nan 8.210 nan 0.000 0.552 155 A N 6.050 128.906 122.820 0.060 0.000 2.013 155 A HA 0.209 4.529 4.320 -0.000 0.000 0.204 155 A C 0.620 178.231 177.584 0.044 0.000 1.262 155 A CA 0.281 52.377 52.037 0.099 0.000 0.800 155 A CB 0.134 19.227 19.000 0.155 0.000 0.909 155 A HN 0.685 nan 8.150 nan 0.000 0.472 156 N N 0.978 119.699 118.700 0.035 0.000 2.354 156 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 156 N C -2.043 173.495 175.510 0.045 0.000 1.016 156 N CA -0.440 52.632 53.050 0.035 0.000 0.871 156 N CB 1.688 40.233 38.487 0.097 0.000 1.299 156 N HN 0.193 nan 8.380 nan 0.000 0.482 157 D N 1.042 121.476 120.400 0.057 0.000 2.460 157 D HA 0.329 4.969 4.640 -0.000 0.000 0.232 157 D C -0.012 176.371 176.300 0.138 0.000 1.079 157 D CA -0.262 53.777 54.000 0.065 0.000 0.864 157 D CB 0.474 41.295 40.800 0.037 0.000 1.048 157 D HN 0.233 nan 8.370 nan 0.000 0.523 158 N N 1.554 120.340 118.700 0.142 0.000 2.368 158 N HA 0.064 4.803 4.740 -0.000 0.000 0.178 158 N C 0.393 176.028 175.510 0.208 0.000 1.021 158 N CA 0.816 54.003 53.050 0.229 0.000 0.875 158 N CB 0.379 38.939 38.487 0.122 0.000 1.020 158 N HN 0.647 nan 8.380 nan 0.000 0.433 159 T N -3.312 111.299 114.554 0.095 0.000 2.792 159 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 159 T C -2.567 172.144 174.700 0.018 0.000 1.310 159 T CA -1.418 60.711 62.100 0.048 0.000 1.007 159 T CB 2.034 70.918 68.868 0.026 0.000 1.335 159 T HN -0.300 nan 8.240 nan 0.000 0.504 160 P HA -0.010 nan 4.420 nan 0.000 0.221 160 P C 1.065 178.363 177.300 -0.005 0.000 1.145 160 P CA 1.115 64.212 63.100 -0.005 0.000 0.795 160 P CB 0.014 31.706 31.700 -0.014 0.000 0.775 161 S N -3.214 112.481 115.700 -0.008 0.000 2.593 161 S HA 0.254 4.724 4.470 -0.000 0.000 0.236 161 S C 0.322 174.911 174.600 -0.019 0.000 0.991 161 S CA -0.431 57.762 58.200 -0.012 0.000 0.963 161 S CB -0.352 62.840 63.200 -0.014 0.000 0.865 161 S HN 0.082 nan 8.310 nan 0.000 0.488 162 Q N 0.937 120.728 119.800 -0.014 0.000 2.295 162 Q HA 0.660 4.999 4.340 -0.000 0.000 0.259 162 Q C -1.827 174.163 176.000 -0.016 0.000 0.966 162 Q CA -0.373 55.416 55.803 -0.023 0.000 0.763 162 Q CB 1.916 30.644 28.738 -0.016 0.000 1.283 162 Q HN 0.267 nan 8.270 nan 0.000 0.445 163 L N 1.086 122.282 121.223 -0.045 0.000 2.393 163 L HA 0.722 5.061 4.340 -0.000 0.000 0.260 163 L C -0.863 175.963 176.870 -0.072 0.000 1.002 163 L CA -0.971 53.845 54.840 -0.039 0.000 0.818 163 L CB 2.262 44.295 42.059 -0.043 0.000 1.369 163 L HN 0.257 nan 8.230 nan 0.000 0.412 164 V N 2.227 122.114 119.914 -0.045 0.000 2.555 164 V HA 0.595 4.714 4.120 -0.000 0.000 0.302 164 V C -0.152 175.919 176.094 -0.038 0.000 1.038 164 V CA -0.635 61.631 62.300 -0.057 0.000 0.887 164 V CB 1.705 33.518 31.823 -0.017 0.000 0.991 164 V HN 0.657 nan 8.190 nan 0.000 0.434 165 I N 1.854 122.386 120.570 -0.064 0.000 2.607 165 I HA 0.988 5.157 4.170 -0.000 0.000 0.305 165 I C -0.016 176.098 176.117 -0.005 0.000 0.995 165 I CA -0.382 60.904 61.300 -0.024 0.000 1.148 165 I CB 2.222 40.202 38.000 -0.033 0.000 1.323 165 I HN 0.699 nan 8.210 nan 0.000 0.461 166 S N 2.287 118.009 115.700 0.036 0.000 2.556 166 S HA 1.004 5.473 4.470 -0.000 0.000 0.271 166 S C -0.500 174.142 174.600 0.069 0.000 1.135 166 S CA -0.161 58.058 58.200 0.033 0.000 0.858 166 S CB 1.809 65.040 63.200 0.051 0.000 1.114 166 S HN 1.495 nan 8.310 nan 0.000 0.468 167 G N 0.220 109.028 108.800 0.012 0.000 2.341 167 G HA2 0.597 4.556 3.960 -0.000 0.000 0.299 167 G HA3 0.597 4.556 3.960 -0.000 0.000 0.299 167 G C -3.674 171.081 174.900 -0.243 0.000 1.274 167 G CA -0.799 44.297 45.100 -0.006 0.000 0.853 167 G HN 0.651 nan 8.290 nan 0.000 0.493 168 P HA 0.337 nan 4.420 nan 0.000 0.266 168 P C 0.999 178.115 177.300 -0.306 0.000 1.195 168 P CA 0.738 63.587 63.100 -0.418 0.000 0.768 168 P CB 1.139 32.597 31.700 -0.404 0.000 0.838 169 A N 3.757 126.459 122.820 -0.197 0.000 1.903 169 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 169 A C 1.929 179.481 177.584 -0.053 0.000 1.191 169 A CA 2.567 54.544 52.037 -0.100 0.000 0.638 169 A CB -2.014 16.956 19.000 -0.050 0.000 0.823 169 A HN 0.836 nan 8.150 nan 0.000 0.451 170 H N -1.610 117.437 119.070 -0.038 0.000 2.423 170 H HA 0.059 4.615 4.556 -0.001 0.000 0.297 170 H C 1.718 177.050 175.328 0.006 0.000 1.075 170 H CA 1.359 57.399 56.048 -0.014 0.000 1.342 170 H CB -0.327 29.425 29.762 -0.016 0.000 1.395 170 H HN 0.606 nan 8.280 nan 0.000 0.530 171 E N 0.664 120.564 120.200 -0.500 0.000 2.046 171 E HA -0.082 4.267 4.350 -0.000 0.000 0.190 171 E C 2.057 178.620 176.600 -0.061 0.000 0.982 171 E CA 0.828 57.077 56.400 -0.252 0.000 0.800 171 E CB 0.109 29.637 29.700 -0.286 0.000 0.756 171 E HN 0.435 nan 8.360 nan 0.000 0.449 172 I N 1.343 121.879 120.570 -0.057 0.000 2.264 172 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 172 I C 2.515 178.710 176.117 0.131 0.000 1.111 172 I CA 1.041 62.379 61.300 0.062 0.000 1.382 172 I CB -1.212 36.799 38.000 0.019 0.000 1.060 172 I HN 0.026 nan 8.210 nan 0.000 0.418 173 A N 1.404 124.264 122.820 0.066 0.000 1.877 173 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 173 A C 2.361 179.950 177.584 0.007 0.000 1.186 173 A CA 1.352 53.426 52.037 0.061 0.000 0.620 173 A CB -0.581 18.452 19.000 0.054 0.000 0.822 173 A HN 0.380 nan 8.150 nan 0.000 0.443 174 R N -0.199 120.308 120.500 0.012 0.000 2.193 174 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 174 R C 2.236 178.490 176.300 -0.076 0.000 1.110 174 R CA 1.064 57.150 56.100 -0.024 0.000 0.988 174 R CB -0.610 29.699 30.300 0.015 0.000 0.871 174 R HN 0.496 nan 8.270 nan 0.000 0.458 175 A N 1.867 124.680 122.820 -0.011 0.000 1.972 175 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 175 A C 2.115 179.604 177.584 -0.158 0.000 1.169 175 A CA 1.452 53.516 52.037 0.045 0.000 0.635 175 A CB -0.388 18.830 19.000 0.363 0.000 0.810 175 A HN 0.473 nan 8.150 nan 0.000 0.446 176 E N 0.286 120.172 120.200 -0.523 0.000 2.065 176 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 176 E C 1.973 178.278 176.600 -0.492 0.000 1.016 176 E CA 1.694 57.448 56.400 -1.078 0.000 0.818 176 E CB -0.367 28.842 29.700 -0.819 0.000 0.749 176 E HN 0.534 nan 8.360 nan 0.000 0.453 177 A N 0.323 122.955 122.820 -0.314 0.000 2.070 177 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 177 A C 2.063 179.489 177.584 -0.264 0.000 1.159 177 A CA 1.192 53.093 52.037 -0.227 0.000 0.656 177 A CB -0.433 18.457 19.000 -0.183 0.000 0.800 177 A HN 0.365 nan 8.150 nan 0.000 0.453 178 L N -2.876 118.114 121.223 -0.387 0.000 2.529 178 L HA 0.184 4.523 4.340 -0.000 0.000 0.223 178 L C 0.408 176.903 176.870 -0.626 0.000 1.113 178 L CA 0.198 54.666 54.840 -0.620 0.000 0.861 178 L CB 0.063 41.557 42.059 -0.941 0.000 1.012 178 L HN 0.314 nan 8.230 nan 0.000 0.461 179 F N -0.014 119.950 119.950 0.024 0.000 2.881 179 F HA 0.325 4.852 4.527 -0.000 0.000 0.343 179 F C 0.149 176.006 175.800 0.094 0.000 1.233 179 F CA -0.410 57.666 58.000 0.126 0.000 1.262 179 F CB 0.293 39.387 39.000 0.157 0.000 0.980 179 F HN -0.062 nan 8.300 nan 0.000 0.506 180 Q N 0.999 120.916 119.800 0.195 0.000 2.616 180 Q HA 0.440 4.780 4.340 -0.000 0.000 0.250 180 Q C -1.118 174.989 176.000 0.179 0.000 0.991 180 Q CA -0.440 55.437 55.803 0.123 0.000 0.707 180 Q CB 1.146 29.917 28.738 0.055 0.000 1.247 180 Q HN 0.583 nan 8.270 nan 0.000 0.491 181 H N -0.412 118.676 119.070 0.031 0.000 3.020 181 H HA 0.218 4.774 4.556 -0.000 0.000 0.303 181 H C -0.680 174.667 175.328 0.031 0.000 1.332 181 H CA -0.757 55.300 56.048 0.016 0.000 1.282 181 H CB 0.737 30.497 29.762 -0.004 0.000 1.928 181 H HN 0.240 nan 8.280 nan 0.000 0.519 182 D N 0.224 120.646 120.400 0.037 0.000 3.927 182 D HA -0.402 4.238 4.640 -0.000 0.000 0.142 182 D C 1.751 178.008 176.300 -0.073 0.000 0.830 182 D CA 3.002 56.995 54.000 -0.010 0.000 1.091 182 D CB -0.951 39.868 40.800 0.032 0.000 0.495 182 D HN 0.831 nan 8.370 nan 0.000 0.489 183 R N 1.035 121.473 120.500 -0.105 0.000 2.128 183 R HA 0.347 4.687 4.340 -0.000 0.000 0.211 183 R C 1.527 177.768 176.300 -0.097 0.000 1.067 183 R CA 1.133 57.189 56.100 -0.074 0.000 1.010 183 R CB -1.098 29.177 30.300 -0.041 0.000 0.922 183 R HN 0.346 nan 8.270 nan 0.000 0.457 184 V N 2.745 122.551 119.914 -0.179 0.000 2.717 184 V HA -0.021 4.098 4.120 -0.000 0.000 0.302 184 V C 0.417 176.483 176.094 -0.046 0.000 1.097 184 V CA 0.722 62.941 62.300 -0.136 0.000 1.262 184 V CB -0.362 31.300 31.823 -0.269 0.000 0.846 184 V HN 0.598 nan 8.190 nan 0.000 0.485 185 R N 3.198 123.714 120.500 0.025 0.000 2.854 185 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 185 R C -1.375 175.013 176.300 0.147 0.000 0.994 185 R CA -0.895 55.253 56.100 0.079 0.000 0.945 185 R CB 2.647 32.971 30.300 0.040 0.000 1.194 185 R HN 0.730 nan 8.270 nan 0.000 0.476 186 Y N 1.478 121.794 120.300 0.026 0.000 2.442 186 Y HA 0.537 5.087 4.550 -0.000 0.000 0.344 186 Y C -1.781 174.122 175.900 0.005 0.000 0.976 186 Y CA -1.209 56.904 58.100 0.023 0.000 1.040 186 Y CB 1.499 40.016 38.460 0.095 0.000 1.228 186 Y HN 0.435 nan 8.280 nan 0.000 0.451 187 L N 6.967 127.957 121.223 -0.389 0.000 2.406 187 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 187 L C -0.932 175.652 176.870 -0.475 0.000 0.982 187 L CA -0.674 53.989 54.840 -0.295 0.000 0.843 187 L CB 1.290 43.264 42.059 -0.141 0.000 1.225 187 L HN 0.780 nan 8.230 nan 0.000 0.412 188 R N 3.901 124.211 120.500 -0.315 0.000 2.537 188 R HA 0.495 4.835 4.340 -0.000 0.000 0.280 188 R C -1.057 175.164 176.300 -0.131 0.000 1.058 188 R CA 0.278 56.261 56.100 -0.195 0.000 1.057 188 R CB 0.272 30.578 30.300 0.011 0.000 0.973 188 R HN 0.738 nan 8.270 nan 0.000 0.438 189 L N 2.830 123.974 121.223 -0.131 0.000 2.331 189 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 189 L C 0.279 177.104 176.870 -0.075 0.000 1.015 189 L CA -1.071 53.712 54.840 -0.095 0.000 0.807 189 L CB 1.301 43.302 42.059 -0.097 0.000 1.293 189 L HN 0.634 nan 8.230 nan 0.000 0.451 190 N N 1.384 120.053 118.700 -0.051 0.000 2.469 190 N HA 0.235 4.975 4.740 -0.000 0.000 0.239 190 N C -0.768 174.711 175.510 -0.052 0.000 1.053 190 N CA 0.231 53.257 53.050 -0.040 0.000 0.937 190 N CB 0.956 39.436 38.487 -0.011 0.000 1.163 190 N HN 0.627 nan 8.380 nan 0.000 0.509 191 T N -0.904 113.585 114.554 -0.108 0.000 2.927 191 T HA 0.090 4.440 4.350 -0.000 0.000 0.350 191 T C -0.264 174.302 174.700 -0.222 0.000 1.746 191 T CA -0.508 61.475 62.100 -0.195 0.000 1.081 191 T CB 0.909 69.499 68.868 -0.464 0.000 1.551 191 T HN 0.108 nan 8.240 nan 0.000 0.489 192 S N 1.043 116.617 115.700 -0.210 0.000 2.554 192 S HA 0.504 4.974 4.470 -0.000 0.000 0.226 192 S C 0.600 175.071 174.600 -0.215 0.000 0.980 192 S CA 0.299 58.406 58.200 -0.155 0.000 0.939 192 S CB -0.392 62.770 63.200 -0.062 0.000 0.832 192 S HN 1.072 nan 8.310 nan 0.000 0.486 193 G N 0.312 108.834 108.800 -0.463 0.000 2.482 193 G HA2 0.634 4.594 3.960 -0.000 0.000 0.317 193 G HA3 0.634 4.594 3.960 -0.000 0.000 0.317 193 G C -0.672 173.834 174.900 -0.658 0.000 1.241 193 G CA -0.610 44.185 45.100 -0.508 0.000 0.967 193 G HN 0.316 nan 8.290 nan 0.000 0.482 194 A N 1.990 124.662 122.820 -0.247 0.000 2.922 194 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 194 A C -0.452 177.211 177.584 0.131 0.000 1.588 194 A CA -0.481 51.503 52.037 -0.087 0.000 1.288 194 A CB -0.591 18.413 19.000 0.006 0.000 1.130 194 A HN 0.400 nan 8.150 nan 0.000 0.557 195 F N 1.200 121.176 119.950 0.043 0.000 2.418 195 F HA 0.286 4.812 4.527 -0.001 0.000 0.341 195 F C 1.436 177.278 175.800 0.070 0.000 1.120 195 F CA 0.056 58.051 58.000 -0.009 0.000 1.232 195 F CB -0.024 38.966 39.000 -0.016 0.000 1.175 195 F HN 0.657 nan 8.300 nan 0.000 0.569 196 H N -0.494 118.727 119.070 0.251 0.000 2.826 196 H HA -0.157 4.399 4.556 -0.000 0.000 0.306 196 H C 0.070 175.470 175.328 0.120 0.000 1.235 196 H CA 0.579 56.710 56.048 0.138 0.000 1.150 196 H CB -1.293 28.539 29.762 0.117 0.000 1.409 196 H HN 0.567 nan 8.280 nan 0.000 0.420 197 S N -1.184 114.627 115.700 0.186 0.000 2.720 197 S HA 0.464 4.934 4.470 -0.000 0.000 0.287 197 S C 1.214 175.852 174.600 0.063 0.000 1.168 197 S CA -0.399 57.888 58.200 0.144 0.000 0.832 197 S CB 2.415 65.752 63.200 0.228 0.000 1.166 197 S HN 0.294 nan 8.310 nan 0.000 0.493 198 K N -0.213 120.147 120.400 -0.067 0.000 2.360 198 K HA -0.007 4.312 4.320 -0.000 0.000 0.201 198 K C 0.977 177.413 176.600 -0.274 0.000 1.046 198 K CA 1.382 57.542 56.287 -0.211 0.000 0.945 198 K CB -0.783 31.504 32.500 -0.356 0.000 0.750 198 K HN 0.486 nan 8.250 nan 0.000 0.464 199 F N 1.058 121.034 119.950 0.043 0.000 2.365 199 F HA 0.034 4.561 4.527 -0.001 0.000 0.300 199 F C 1.958 177.787 175.800 0.049 0.000 1.090 199 F CA 0.621 58.647 58.000 0.043 0.000 1.408 199 F CB -0.188 38.836 39.000 0.039 0.000 1.060 199 F HN -0.019 nan 8.300 nan 0.000 0.534 200 M N -0.660 119.036 119.600 0.159 0.000 2.561 200 M HA 0.050 4.530 4.480 -0.000 0.000 0.238 200 M C 1.869 178.198 176.300 0.047 0.000 1.131 200 M CA 0.545 55.903 55.300 0.097 0.000 1.046 200 M CB -0.917 31.713 32.600 0.051 0.000 1.532 200 M HN 0.106 nan 8.290 nan 0.000 0.497 201 R N 0.662 121.182 120.500 0.033 0.000 2.119 201 R HA -0.183 4.156 4.340 -0.000 0.000 0.246 201 R C -0.681 175.641 176.300 0.038 0.000 1.146 201 R CA 1.770 57.883 56.100 0.022 0.000 0.962 201 R CB -1.376 28.920 30.300 -0.006 0.000 0.863 201 R HN 0.255 nan 8.270 nan 0.000 0.442 202 P HA -0.063 nan 4.420 nan 0.000 0.217 202 P C 0.785 178.117 177.300 0.054 0.000 1.151 202 P CA 1.559 64.688 63.100 0.049 0.000 0.828 202 P CB 0.012 31.744 31.700 0.053 0.000 0.788 203 A N 0.109 122.958 122.820 0.048 0.000 1.877 203 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 203 A C 2.431 180.065 177.584 0.083 0.000 1.186 203 A CA 1.939 54.000 52.037 0.040 0.000 0.620 203 A CB -1.550 17.443 19.000 -0.011 0.000 0.822 203 A HN 0.206 nan 8.150 nan 0.000 0.443 204 Q N -1.210 118.632 119.800 0.070 0.000 2.061 204 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 204 Q C 2.137 178.232 176.000 0.157 0.000 0.984 204 Q CA 1.914 57.788 55.803 0.118 0.000 0.846 204 Q CB -0.176 28.607 28.738 0.075 0.000 0.902 204 Q HN 0.602 nan 8.270 nan 0.000 0.421 205 Q N -0.063 119.798 119.800 0.102 0.000 2.079 205 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 205 Q C 2.022 178.077 176.000 0.092 0.000 0.974 205 Q CA 1.513 57.367 55.803 0.085 0.000 0.840 205 Q CB -0.616 28.155 28.738 0.055 0.000 0.898 205 Q HN 0.515 nan 8.270 nan 0.000 0.430 206 A N 0.095 122.973 122.820 0.097 0.000 1.933 206 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 206 A C 1.946 179.612 177.584 0.138 0.000 1.175 206 A CA 1.314 53.406 52.037 0.092 0.000 0.628 206 A CB -0.733 18.309 19.000 0.070 0.000 0.814 206 A HN 0.349 nan 8.150 nan 0.000 0.444 207 F N 0.743 120.715 119.950 0.038 0.000 2.206 207 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 207 F C 2.453 178.324 175.800 0.119 0.000 1.090 207 F CA 0.838 58.880 58.000 0.071 0.000 1.323 207 F CB -0.410 38.614 39.000 0.040 0.000 1.028 207 F HN 0.228 nan 8.300 nan 0.000 0.492 208 A N 0.339 123.206 122.820 0.080 0.000 1.978 208 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 208 A C 2.361 179.913 177.584 -0.054 0.000 1.170 208 A CA 1.699 53.730 52.037 -0.011 0.000 0.636 208 A CB -1.431 17.610 19.000 0.068 0.000 0.810 208 A HN 0.474 nan 8.150 nan 0.000 0.448 209 A N -1.150 121.665 122.820 -0.008 0.000 1.929 209 A HA -0.055 4.264 4.320 -0.000 0.000 0.216 209 A C 1.974 179.557 177.584 -0.001 0.000 1.176 209 A CA 1.788 53.825 52.037 0.001 0.000 0.628 209 A CB -0.746 18.269 19.000 0.025 0.000 0.816 209 A HN 0.754 nan 8.150 nan 0.000 0.444 210 H N -0.223 118.776 119.070 -0.119 0.000 2.389 210 H HA 0.070 4.626 4.556 -0.001 0.000 0.299 210 H C 1.642 176.947 175.328 -0.038 0.000 1.081 210 H CA 1.621 57.616 56.048 -0.088 0.000 1.345 210 H CB -0.273 29.424 29.762 -0.109 0.000 1.393 210 H HN 0.337 nan 8.280 nan 0.000 0.520 211 L N 0.130 121.197 121.223 -0.261 0.000 2.191 211 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 211 L C 2.250 179.097 176.870 -0.037 0.000 1.103 211 L CA 1.233 55.955 54.840 -0.198 0.000 0.769 211 L CB -0.288 41.600 42.059 -0.284 0.000 0.908 211 L HN 0.452 nan 8.230 nan 0.000 0.438 212 Q N -1.053 118.699 119.800 -0.080 0.000 2.364 212 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 212 Q C 1.820 177.736 176.000 -0.140 0.000 0.977 212 Q CA 1.063 56.820 55.803 -0.076 0.000 0.885 212 Q CB 0.056 28.757 28.738 -0.061 0.000 0.941 212 Q HN 0.371 nan 8.270 nan 0.000 0.464 213 S N -0.127 115.413 115.700 -0.266 0.000 2.650 213 S HA 0.111 4.580 4.470 -0.000 0.000 0.219 213 S C -0.478 173.652 174.600 -0.784 0.000 0.960 213 S CA 0.211 58.087 58.200 -0.540 0.000 0.925 213 S CB 0.135 62.864 63.200 -0.786 0.000 0.775 213 S HN 0.134 nan 8.310 nan 0.000 0.525 214 F N 0.823 120.678 119.950 -0.160 0.000 2.565 214 F HA 0.606 5.133 4.527 0.000 0.000 0.313 214 F C 0.351 176.117 175.800 -0.057 0.000 1.091 214 F CA -1.132 56.799 58.000 -0.116 0.000 0.915 214 F CB 1.209 40.113 39.000 -0.161 0.000 1.208 214 F HN -0.195 nan 8.300 nan 0.000 0.453 215 R N 2.607 123.190 120.500 0.139 0.000 2.215 215 R HA 0.722 5.061 4.340 -0.000 0.000 0.337 215 R C -1.597 174.781 176.300 0.130 0.000 1.010 215 R CA -0.635 55.521 56.100 0.093 0.000 0.871 215 R CB 0.191 30.521 30.300 0.051 0.000 1.134 215 R HN 0.624 nan 8.270 nan 0.000 0.477 216 L N 2.322 123.618 121.223 0.121 0.000 2.264 216 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 216 L C 0.943 177.843 176.870 0.050 0.000 1.044 216 L CA -0.232 54.683 54.840 0.125 0.000 0.807 216 L CB 1.692 43.832 42.059 0.135 0.000 1.192 216 L HN 0.863 nan 8.230 nan 0.000 0.425 217 A N 2.863 125.694 122.820 0.019 0.000 2.386 217 A HA 0.308 4.628 4.320 -0.000 0.000 0.248 217 A C -0.109 177.444 177.584 -0.050 0.000 1.082 217 A CA -0.595 51.434 52.037 -0.014 0.000 0.789 217 A CB 0.063 19.053 19.000 -0.017 0.000 1.025 217 A HN 0.664 nan 8.150 nan 0.000 0.490 218 D N 1.358 121.737 120.400 -0.034 0.000 2.399 218 D HA 0.342 4.982 4.640 -0.000 0.000 0.241 218 D C -2.259 173.999 176.300 -0.070 0.000 1.133 218 D CA -0.509 53.468 54.000 -0.039 0.000 0.890 218 D CB 0.231 41.024 40.800 -0.011 0.000 1.201 218 D HN 0.229 nan 8.370 nan 0.000 0.432 219 P HA 0.139 nan 4.420 nan 0.000 0.271 219 P C -0.270 176.990 177.300 -0.067 0.000 1.216 219 P CA -0.226 62.811 63.100 -0.104 0.000 0.776 219 P CB 0.810 32.451 31.700 -0.099 0.000 0.881 220 A N 3.400 126.176 122.820 -0.074 0.000 2.132 220 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 220 A C 0.762 178.305 177.584 -0.068 0.000 1.154 220 A CA 0.794 52.797 52.037 -0.058 0.000 0.753 220 A CB -0.383 18.588 19.000 -0.049 0.000 0.826 220 A HN 0.527 nan 8.150 nan 0.000 0.469 221 I N 0.031 120.556 120.570 -0.076 0.000 2.569 221 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 221 I C -2.844 173.241 176.117 -0.053 0.000 1.088 221 I CA -2.529 58.712 61.300 -0.098 0.000 1.047 221 I CB 2.490 40.424 38.000 -0.109 0.000 1.237 221 I HN -0.143 nan 8.210 nan 0.000 0.421 222 P HA 0.059 nan 4.420 nan 0.000 0.264 222 P C -0.838 176.558 177.300 0.160 0.000 1.193 222 P CA 0.037 63.195 63.100 0.097 0.000 0.763 222 P CB 0.511 32.336 31.700 0.208 0.000 0.810 223 V N 5.651 125.661 119.914 0.161 0.000 2.409 223 V HA 0.256 4.376 4.120 -0.000 0.000 0.291 223 V C 0.253 176.501 176.094 0.256 0.000 1.020 223 V CA -0.727 61.686 62.300 0.187 0.000 0.848 223 V CB 1.538 33.406 31.823 0.074 0.000 0.990 223 V HN 0.352 nan 8.190 nan 0.000 0.430 224 I N 3.932 124.631 120.570 0.216 0.000 2.379 224 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 224 I C 0.832 177.008 176.117 0.099 0.000 1.063 224 I CA 0.530 61.899 61.300 0.115 0.000 1.351 224 I CB 1.117 39.152 38.000 0.059 0.000 1.410 224 I HN 0.673 nan 8.210 nan 0.000 0.505 225 S N 5.252 120.938 115.700 -0.024 0.000 2.545 225 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 225 S C 1.092 175.637 174.600 -0.093 0.000 1.299 225 S CA -0.367 57.759 58.200 -0.123 0.000 1.048 225 S CB 0.371 63.230 63.200 -0.568 0.000 0.938 225 S HN 0.627 nan 8.310 nan 0.000 0.496 226 N N 2.460 121.142 118.700 -0.029 0.000 2.223 226 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 226 N C 1.452 176.915 175.510 -0.078 0.000 1.016 226 N CA 1.132 54.162 53.050 -0.034 0.000 0.863 226 N CB -0.092 38.377 38.487 -0.031 0.000 0.983 226 N HN 0.469 nan 8.380 nan 0.000 0.429 227 V N 0.299 120.152 119.914 -0.101 0.000 2.323 227 V HA -0.137 3.982 4.120 -0.000 0.000 0.244 227 V C 2.174 178.203 176.094 -0.108 0.000 1.041 227 V CA 1.966 64.212 62.300 -0.090 0.000 1.025 227 V CB -0.208 31.560 31.823 -0.092 0.000 0.656 227 V HN 0.419 nan 8.190 nan 0.000 0.451 228 S N -0.643 114.963 115.700 -0.156 0.000 2.511 228 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 228 S C 1.369 175.858 174.600 -0.186 0.000 0.997 228 S CA 0.651 58.753 58.200 -0.164 0.000 0.908 228 S CB 0.619 63.700 63.200 -0.197 0.000 0.803 228 S HN 1.321 nan 8.310 nan 0.000 0.504 229 A N 0.753 123.463 122.820 -0.183 0.000 2.826 229 A HA -0.160 4.160 4.320 -0.000 0.000 0.274 229 A C 0.352 177.713 177.584 -0.372 0.000 1.443 229 A CA 1.093 53.005 52.037 -0.208 0.000 0.833 229 A CB -1.650 17.255 19.000 -0.159 0.000 1.023 229 A HN 0.499 nan 8.150 nan 0.000 0.600 230 R N -1.963 118.307 120.500 -0.383 0.000 2.836 230 R HA 0.597 4.936 4.340 -0.000 0.000 0.269 230 R C -3.267 172.856 176.300 -0.295 0.000 1.010 230 R CA -2.219 53.542 56.100 -0.565 0.000 0.930 230 R CB 0.449 30.464 30.300 -0.476 0.000 1.218 230 R HN 0.080 nan 8.270 nan 0.000 0.473 231 P HA -0.015 nan 4.420 nan 0.000 0.262 231 P C -0.462 176.847 177.300 0.015 0.000 1.182 231 P CA 0.196 63.306 63.100 0.017 0.000 0.761 231 P CB -0.018 31.739 31.700 0.096 0.000 0.795 232 Y N 1.395 121.682 120.300 -0.022 0.000 2.944 232 Y HA -0.134 4.416 4.550 -0.001 0.000 0.340 232 Y C 1.595 177.486 175.900 -0.015 0.000 1.275 232 Y CA 0.940 59.028 58.100 -0.021 0.000 1.590 232 Y CB -0.081 38.367 38.460 -0.020 0.000 1.218 232 Y HN 0.417 nan 8.280 nan 0.000 0.576 233 E N 2.712 122.975 120.200 0.105 0.000 2.374 233 E HA 0.051 4.401 4.350 -0.000 0.000 0.260 233 E C -0.390 176.263 176.600 0.088 0.000 1.101 233 E CA -0.812 55.629 56.400 0.068 0.000 0.907 233 E CB 0.448 30.163 29.700 0.026 0.000 1.014 233 E HN 0.534 nan 8.360 nan 0.000 0.427 234 N N 0.745 119.478 118.700 0.056 0.000 2.483 234 N HA 0.078 4.818 4.740 -0.000 0.000 0.264 234 N C 0.744 176.280 175.510 0.043 0.000 1.197 234 N CA 1.009 54.086 53.050 0.044 0.000 0.927 234 N CB 1.110 39.614 38.487 0.027 0.000 1.065 234 N HN 0.795 nan 8.380 nan 0.000 0.461 235 G N 1.931 110.758 108.800 0.045 0.000 2.205 235 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 235 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 235 G C 0.620 175.556 174.900 0.060 0.000 0.980 235 G CA -0.082 45.044 45.100 0.044 0.000 0.632 235 G HN 0.563 nan 8.290 nan 0.000 0.533 236 R N 0.274 120.828 120.500 0.090 0.000 2.613 236 R HA 0.430 4.770 4.340 -0.000 0.000 0.361 236 R C 1.862 178.283 176.300 0.202 0.000 1.072 236 R CA 0.493 56.655 56.100 0.104 0.000 1.089 236 R CB -0.045 30.291 30.300 0.059 0.000 1.343 236 R HN 0.366 nan 8.270 nan 0.000 0.571 237 V N 0.491 120.532 119.914 0.210 0.000 2.237 237 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 237 V C 2.054 178.297 176.094 0.248 0.000 1.046 237 V CA 2.216 64.666 62.300 0.250 0.000 1.007 237 V CB -0.522 31.306 31.823 0.009 0.000 0.638 237 V HN 0.256 nan 8.190 nan 0.000 0.445 238 S N -0.687 115.103 115.700 0.150 0.000 2.382 238 S HA -0.239 4.230 4.470 -0.000 0.000 0.228 238 S C 1.965 176.653 174.600 0.146 0.000 1.027 238 S CA 1.626 59.907 58.200 0.135 0.000 0.991 238 S CB -0.352 62.895 63.200 0.077 0.000 0.823 238 S HN 0.725 nan 8.310 nan 0.000 0.469 239 E N 1.123 121.396 120.200 0.122 0.000 2.049 239 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 239 E C 2.248 178.908 176.600 0.100 0.000 1.007 239 E CA 1.339 57.795 56.400 0.093 0.000 0.809 239 E CB -0.511 29.224 29.700 0.058 0.000 0.749 239 E HN 0.530 nan 8.360 nan 0.000 0.450 240 G N 1.020 109.891 108.800 0.118 0.000 2.432 240 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 240 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 240 G C 1.475 176.448 174.900 0.123 0.000 1.135 240 G CA 0.631 45.726 45.100 -0.009 0.000 0.767 240 G HN 0.259 nan 8.290 nan 0.000 0.550 241 L N 1.081 122.472 121.223 0.279 0.000 2.109 241 L HA 0.291 4.631 4.340 -0.000 0.000 0.207 241 L C 2.979 180.013 176.870 0.274 0.000 1.086 241 L CA 1.825 56.822 54.840 0.262 0.000 0.760 241 L CB -0.740 41.477 42.059 0.264 0.000 0.910 241 L HN 0.231 nan 8.230 nan 0.000 0.437 242 A N -1.507 121.485 122.820 0.287 0.000 1.874 242 A HA -0.186 4.133 4.320 -0.000 0.000 0.214 242 A C 2.207 179.899 177.584 0.179 0.000 1.189 242 A CA 1.188 53.418 52.037 0.321 0.000 0.615 242 A CB -0.571 18.585 19.000 0.260 0.000 0.830 242 A HN 0.438 nan 8.150 nan 0.000 0.443 243 Q N -0.336 119.534 119.800 0.117 0.000 2.234 243 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 243 Q C 2.128 178.171 176.000 0.071 0.000 0.980 243 Q CA 1.672 57.518 55.803 0.071 0.000 0.869 243 Q CB -0.403 28.356 28.738 0.034 0.000 0.912 243 Q HN 0.731 nan 8.270 nan 0.000 0.436 244 Q N -0.190 119.660 119.800 0.083 0.000 2.133 244 Q HA -0.226 4.113 4.340 -0.000 0.000 0.208 244 Q C 1.911 178.014 176.000 0.172 0.000 0.991 244 Q CA 1.692 57.562 55.803 0.112 0.000 0.867 244 Q CB -0.237 28.566 28.738 0.108 0.000 0.911 244 Q HN 0.518 nan 8.270 nan 0.000 0.417 245 I N 0.017 120.614 120.570 0.045 0.000 2.226 245 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 245 I C 1.917 177.971 176.117 -0.106 0.000 1.100 245 I CA 1.317 62.541 61.300 -0.128 0.000 1.374 245 I CB -0.141 37.766 38.000 -0.154 0.000 1.057 245 I HN 0.148 nan 8.210 nan 0.000 0.413 246 A N -1.088 121.743 122.820 0.018 0.000 2.387 246 A HA 0.298 4.617 4.320 -0.000 0.000 0.234 246 A C 0.872 178.512 177.584 0.092 0.000 1.253 246 A CA 0.000 52.063 52.037 0.043 0.000 0.894 246 A CB 0.052 19.068 19.000 0.026 0.000 0.963 246 A HN 0.226 nan 8.150 nan 0.000 0.508 247 S N 1.208 116.997 115.700 0.149 0.000 2.578 247 S HA 0.608 5.078 4.470 -0.000 0.000 0.301 247 S C -2.829 171.863 174.600 0.154 0.000 1.091 247 S CA -1.259 57.012 58.200 0.118 0.000 1.032 247 S CB 1.486 64.728 63.200 0.070 0.000 1.064 247 S HN 0.188 nan 8.310 nan 0.000 0.508 248 P HA 0.157 nan 4.420 nan 0.000 0.272 248 P C -0.946 176.303 177.300 -0.085 0.000 1.223 248 P CA -0.313 62.796 63.100 0.015 0.000 0.784 248 P CB 0.341 32.051 31.700 0.017 0.000 0.923 249 V N 4.713 124.506 119.914 -0.202 0.000 2.432 249 V HA 0.179 4.299 4.120 -0.000 0.000 0.271 249 V C 1.254 177.287 176.094 -0.102 0.000 1.046 249 V CA -0.021 62.122 62.300 -0.262 0.000 0.945 249 V CB -0.005 31.521 31.823 -0.495 0.000 0.992 249 V HN 0.417 nan 8.190 nan 0.000 0.471 250 R N 4.934 125.399 120.500 -0.058 0.000 3.785 250 R HA 0.124 4.464 4.340 -0.000 0.000 0.255 250 R C 0.989 177.299 176.300 0.016 0.000 1.485 250 R CA -0.278 55.811 56.100 -0.018 0.000 1.555 250 R CB 0.239 30.509 30.300 -0.050 0.000 1.362 250 R HN 0.906 nan 8.270 nan 0.000 0.702 251 W N 0.899 122.128 121.300 -0.119 0.000 2.354 251 W HA -0.307 4.352 4.660 -0.001 0.000 0.315 251 W C 1.821 178.319 176.519 -0.035 0.000 1.206 251 W CA 1.538 58.840 57.345 -0.071 0.000 1.290 251 W CB -0.330 29.126 29.460 -0.006 0.000 1.152 251 W HN 0.443 nan 8.180 nan 0.000 0.489 252 C N 1.498 120.783 119.300 -0.024 0.000 2.393 252 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 252 C C 2.511 177.402 174.990 -0.166 0.000 1.215 252 C CA 2.083 61.040 59.018 -0.102 0.000 1.743 252 C CB -1.228 26.511 27.740 -0.002 0.000 2.044 252 C HN 0.409 nan 8.230 nan 0.000 0.464 253 E N 0.047 120.178 120.200 -0.114 0.000 2.204 253 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 253 E C 2.399 178.927 176.600 -0.121 0.000 0.990 253 E CA 1.450 57.794 56.400 -0.094 0.000 0.821 253 E CB -0.024 29.634 29.700 -0.068 0.000 0.750 253 E HN 0.668 nan 8.360 nan 0.000 0.477 254 S N 0.533 116.101 115.700 -0.220 0.000 2.345 254 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 254 S C 1.926 176.369 174.600 -0.261 0.000 1.031 254 S CA 0.537 58.591 58.200 -0.242 0.000 0.984 254 S CB -0.022 62.971 63.200 -0.346 0.000 0.874 254 S HN 0.182 nan 8.310 nan 0.000 0.451 255 I N 2.060 122.339 120.570 -0.485 0.000 2.091 255 I HA -0.185 3.985 4.170 -0.000 0.000 0.239 255 I C 2.456 178.456 176.117 -0.195 0.000 1.061 255 I CA 1.576 62.630 61.300 -0.408 0.000 1.317 255 I CB -1.293 36.358 38.000 -0.582 0.000 1.031 255 I HN 0.271 nan 8.210 nan 0.000 0.401 256 R N -0.474 119.927 120.500 -0.165 0.000 2.117 256 R HA -0.251 4.089 4.340 -0.000 0.000 0.243 256 R C 2.385 178.655 176.300 -0.049 0.000 1.143 256 R CA 1.727 57.773 56.100 -0.090 0.000 0.968 256 R CB -0.627 29.630 30.300 -0.071 0.000 0.863 256 R HN 0.384 nan 8.270 nan 0.000 0.444 257 Y N 1.376 121.590 120.300 -0.144 0.000 2.181 257 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 257 Y C 1.836 177.640 175.900 -0.161 0.000 1.146 257 Y CA 1.465 59.485 58.100 -0.134 0.000 1.164 257 Y CB -0.190 38.190 38.460 -0.134 0.000 0.982 257 Y HN -0.042 nan 8.280 nan 0.000 0.515 258 L N -0.665 120.447 121.223 -0.187 0.000 2.056 258 L HA -0.229 4.111 4.340 -0.000 0.000 0.207 258 L C 2.452 179.172 176.870 -0.250 0.000 1.078 258 L CA 1.087 55.729 54.840 -0.331 0.000 0.749 258 L CB -0.683 41.293 42.059 -0.137 0.000 0.901 258 L HN 0.263 nan 8.230 nan 0.000 0.433 259 L N -0.187 120.980 121.223 -0.093 0.000 2.012 259 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 259 L C 2.905 179.703 176.870 -0.120 0.000 1.073 259 L CA 1.367 56.176 54.840 -0.053 0.000 0.748 259 L CB -0.832 41.214 42.059 -0.021 0.000 0.891 259 L HN 0.266 nan 8.230 nan 0.000 0.431 260 A N -0.275 122.444 122.820 -0.167 0.000 1.930 260 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 260 A C 2.200 179.644 177.584 -0.233 0.000 1.175 260 A CA 1.414 53.347 52.037 -0.173 0.000 0.627 260 A CB -0.600 18.306 19.000 -0.156 0.000 0.815 260 A HN 0.298 nan 8.150 nan 0.000 0.443 261 L N -0.164 120.824 121.223 -0.392 0.000 2.017 261 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 261 L C 2.760 179.511 176.870 -0.200 0.000 1.073 261 L CA 2.089 56.706 54.840 -0.371 0.000 0.745 261 L CB -0.888 40.811 42.059 -0.601 0.000 0.894 261 L HN 0.363 nan 8.230 nan 0.000 0.432 262 A N -0.736 121.971 122.820 -0.188 0.000 1.908 262 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 262 A C 2.429 179.973 177.584 -0.066 0.000 1.181 262 A CA 2.040 54.020 52.037 -0.096 0.000 0.627 262 A CB -1.103 17.843 19.000 -0.090 0.000 0.818 262 A HN 0.553 nan 8.150 nan 0.000 0.445 263 A N -0.478 122.297 122.820 -0.076 0.000 1.873 263 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 263 A C 1.898 179.454 177.584 -0.047 0.000 1.186 263 A CA 1.562 53.567 52.037 -0.053 0.000 0.616 263 A CB -0.551 18.419 19.000 -0.051 0.000 0.823 263 A HN 0.601 nan 8.150 nan 0.000 0.442 264 E N -0.486 119.677 120.200 -0.062 0.000 2.097 264 E HA -0.202 4.147 4.350 -0.000 0.000 0.196 264 E C 1.871 178.452 176.600 -0.033 0.000 1.000 264 E CA 1.283 57.655 56.400 -0.048 0.000 0.804 264 E CB -0.121 29.543 29.700 -0.061 0.000 0.740 264 E HN 0.479 nan 8.360 nan 0.000 0.454 265 R N -0.435 120.046 120.500 -0.032 0.000 2.319 265 R HA 0.077 4.416 4.340 -0.000 0.000 0.204 265 R C 0.741 177.033 176.300 -0.014 0.000 0.954 265 R CA 0.439 56.529 56.100 -0.016 0.000 1.066 265 R CB 0.245 30.544 30.300 -0.002 0.000 0.991 265 R HN 0.187 nan 8.270 nan 0.000 0.486 266 G N 1.402 110.191 108.800 -0.018 0.000 2.390 266 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.299 266 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.299 266 G C -0.300 174.592 174.900 -0.012 0.000 1.002 266 G CA 0.549 45.640 45.100 -0.015 0.000 0.979 266 G HN 0.429 nan 8.290 nan 0.000 0.513 267 E N -0.901 119.291 120.200 -0.014 0.000 2.336 267 E HA 0.727 5.077 4.350 -0.000 0.000 0.267 267 E C 0.476 177.068 176.600 -0.014 0.000 0.906 267 E CA -0.435 55.959 56.400 -0.011 0.000 0.781 267 E CB 1.661 31.358 29.700 -0.005 0.000 1.261 267 E HN 0.560 nan 8.360 nan 0.000 0.436 268 A N 1.996 124.809 122.820 -0.012 0.000 2.287 268 A HA 0.644 4.963 4.320 -0.000 0.000 0.273 268 A C -0.643 176.922 177.584 -0.032 0.000 1.091 268 A CA -0.277 51.752 52.037 -0.013 0.000 0.817 268 A CB 0.454 19.451 19.000 -0.004 0.000 1.069 268 A HN 0.583 nan 8.150 nan 0.000 0.492 269 I N -0.186 120.358 120.570 -0.044 0.000 2.607 269 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 269 I C -0.537 175.480 176.117 -0.167 0.000 1.129 269 I CA -0.309 60.908 61.300 -0.137 0.000 1.042 269 I CB 1.779 39.664 38.000 -0.192 0.000 1.242 269 I HN 0.949 nan 8.210 nan 0.000 0.421 270 E N 5.770 125.809 120.200 -0.269 0.000 2.320 270 E HA 0.583 4.933 4.350 -0.000 0.000 0.264 270 E C -1.758 174.556 176.600 -0.476 0.000 0.923 270 E CA -0.746 55.542 56.400 -0.187 0.000 0.796 270 E CB 2.192 31.876 29.700 -0.027 0.000 1.262 270 E HN 0.375 nan 8.360 nan 0.000 0.428 271 F N 0.366 120.364 119.950 0.079 0.000 2.499 271 F HA 0.340 4.867 4.527 -0.000 0.000 0.333 271 F C -0.595 175.244 175.800 0.064 0.000 1.138 271 F CA -0.708 57.346 58.000 0.090 0.000 0.945 271 F CB 2.584 41.633 39.000 0.083 0.000 1.181 271 F HN 0.301 nan 8.300 nan 0.000 0.435 272 T N 2.162 116.825 114.554 0.180 0.000 2.772 272 T HA 0.193 4.543 4.350 -0.000 0.000 0.288 272 T C -0.421 174.228 174.700 -0.085 0.000 0.994 272 T CA -0.657 61.453 62.100 0.017 0.000 0.951 272 T CB 1.018 69.829 68.868 -0.095 0.000 0.933 272 T HN 0.547 nan 8.240 nan 0.000 0.447 273 E N 3.737 123.894 120.200 -0.071 0.000 2.223 273 E HA 0.270 4.620 4.350 -0.000 0.000 0.282 273 E C -0.853 175.625 176.600 -0.203 0.000 1.046 273 E CA -0.394 55.935 56.400 -0.117 0.000 0.857 273 E CB 0.372 30.042 29.700 -0.050 0.000 1.055 273 E HN 0.527 nan 8.360 nan 0.000 0.409 274 L N 5.507 126.535 121.223 -0.325 0.000 2.301 274 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 274 L C 0.334 177.196 176.870 -0.013 0.000 1.022 274 L CA -0.307 54.394 54.840 -0.232 0.000 0.854 274 L CB 1.075 42.929 42.059 -0.341 0.000 1.226 274 L HN 0.798 nan 8.230 nan 0.000 0.429 275 G N 0.689 109.497 108.800 0.013 0.000 2.356 275 G HA2 0.034 3.994 3.960 -0.000 0.000 0.288 275 G HA3 0.034 3.994 3.960 -0.000 0.000 0.288 275 G C -1.876 173.069 174.900 0.075 0.000 1.302 275 G CA -0.928 44.222 45.100 0.083 0.000 0.887 275 G HN 0.518 nan 8.290 nan 0.000 0.521 276 H N 0.145 119.232 119.070 0.028 0.000 2.683 276 H HA 0.577 5.132 4.556 -0.000 0.000 0.339 276 H C 0.808 176.140 175.328 0.006 0.000 1.081 276 H CA 2.157 58.217 56.048 0.021 0.000 1.432 276 H CB 0.836 30.621 29.762 0.038 0.000 1.462 276 H HN 2.328 nan 8.280 nan 0.000 0.557 277 G N 4.032 112.478 108.800 -0.591 0.000 2.728 277 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.294 277 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.294 277 G C -0.376 174.406 174.900 -0.197 0.000 1.342 277 G CA -0.059 44.785 45.100 -0.426 0.000 0.866 277 G HN 0.953 nan 8.290 nan 0.000 0.534 278 D N -0.972 119.343 120.400 -0.141 0.000 2.623 278 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 278 D C 1.797 178.054 176.300 -0.071 0.000 1.294 278 D CA 0.542 54.489 54.000 -0.088 0.000 0.824 278 D CB 0.202 40.958 40.800 -0.073 0.000 1.070 278 D HN 0.458 nan 8.370 nan 0.000 0.487 279 V N 0.641 120.502 119.914 -0.089 0.000 2.282 279 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 279 V C 2.508 178.540 176.094 -0.103 0.000 1.057 279 V CA 1.620 63.856 62.300 -0.106 0.000 1.032 279 V CB -0.418 31.320 31.823 -0.142 0.000 0.645 279 V HN 0.331 nan 8.190 nan 0.000 0.447 280 L N -0.950 120.218 121.223 -0.093 0.000 2.179 280 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 280 L C 2.596 179.496 176.870 0.051 0.000 1.096 280 L CA 1.348 56.165 54.840 -0.038 0.000 0.779 280 L CB -1.086 40.971 42.059 -0.004 0.000 0.922 280 L HN 0.317 nan 8.230 nan 0.000 0.443 281 T N 0.020 114.592 114.554 0.029 0.000 2.665 281 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 281 T C 2.062 176.795 174.700 0.054 0.000 1.035 281 T CA 1.594 63.721 62.100 0.044 0.000 1.151 281 T CB -0.192 68.685 68.868 0.015 0.000 0.862 281 T HN 0.307 nan 8.240 nan 0.000 0.438 282 R N 0.274 120.793 120.500 0.033 0.000 2.115 282 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 282 R C 2.487 178.827 176.300 0.067 0.000 1.100 282 R CA 0.771 56.904 56.100 0.055 0.000 0.980 282 R CB -0.388 29.923 30.300 0.019 0.000 0.875 282 R HN 0.382 nan 8.270 nan 0.000 0.445 283 L N 0.005 121.259 121.223 0.052 0.000 2.056 283 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 283 L C 2.319 179.233 176.870 0.074 0.000 1.078 283 L CA 0.941 55.832 54.840 0.084 0.000 0.749 283 L CB -0.490 41.657 42.059 0.147 0.000 0.901 283 L HN 0.008 nan 8.230 nan 0.000 0.433 284 V N -0.469 119.474 119.914 0.049 0.000 2.358 284 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 284 V C 2.504 178.563 176.094 -0.058 0.000 1.047 284 V CA 2.071 64.307 62.300 -0.108 0.000 1.035 284 V CB -0.767 30.890 31.823 -0.277 0.000 0.658 284 V HN 0.513 nan 8.190 nan 0.000 0.452 285 H N 0.762 119.806 119.070 -0.044 0.000 2.352 285 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 285 H C 2.270 177.584 175.328 -0.024 0.000 1.097 285 H CA 2.447 58.482 56.048 -0.023 0.000 1.311 285 H CB -0.355 29.404 29.762 -0.006 0.000 1.377 285 H HN 0.375 nan 8.280 nan 0.000 0.504 286 T N 0.387 114.838 114.554 -0.171 0.000 2.777 286 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 286 T C 2.230 176.831 174.700 -0.166 0.000 1.040 286 T CA 1.359 63.339 62.100 -0.200 0.000 1.141 286 T CB -0.249 68.580 68.868 -0.066 0.000 0.868 286 T HN 0.250 nan 8.240 nan 0.000 0.444 287 I N 0.966 121.466 120.570 -0.117 0.000 2.118 287 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 287 I C 2.778 178.818 176.117 -0.128 0.000 1.070 287 I CA 1.549 62.782 61.300 -0.111 0.000 1.327 287 I CB -0.307 37.619 38.000 -0.123 0.000 1.034 287 I HN 0.117 nan 8.210 nan 0.000 0.405 288 R N -0.089 120.324 120.500 -0.144 0.000 2.096 288 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 288 R C 2.462 178.689 176.300 -0.121 0.000 1.127 288 R CA 1.189 57.225 56.100 -0.107 0.000 0.968 288 R CB -0.424 29.844 30.300 -0.053 0.000 0.861 288 R HN 0.335 nan 8.270 nan 0.000 0.440 289 R N 1.077 121.448 120.500 -0.215 0.000 2.096 289 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 289 R C 0.707 176.939 176.300 -0.114 0.000 1.127 289 R CA 1.270 57.255 56.100 -0.192 0.000 0.968 289 R CB 0.158 30.261 30.300 -0.328 0.000 0.861 289 R HN 0.320 nan 8.270 nan 0.000 0.440 290 Q N -0.834 118.901 119.800 -0.109 0.000 2.247 290 Q HA 0.157 4.497 4.340 -0.000 0.000 0.184 290 Q C -0.457 175.507 176.000 -0.061 0.000 1.067 290 Q CA 0.060 55.821 55.803 -0.071 0.000 1.115 290 Q CB 0.765 29.465 28.738 -0.063 0.000 1.147 290 Q HN 0.119 nan 8.270 nan 0.000 0.599 291 T N 1.018 115.544 114.554 -0.047 0.000 3.389 291 T HA -0.068 4.282 4.350 -0.000 0.000 0.422 291 T C -2.444 172.235 174.700 -0.034 0.000 0.767 291 T CA -0.245 61.830 62.100 -0.042 0.000 2.199 291 T CB -1.529 67.308 68.868 -0.052 0.000 1.700 291 T HN 0.487 nan 8.240 nan 0.000 0.698 292 P HA 0.575 nan 4.420 nan 0.000 0.268 292 P C -0.220 177.069 177.300 -0.018 0.000 1.205 292 P CA -0.239 62.849 63.100 -0.020 0.000 0.771 292 P CB 0.928 32.618 31.700 -0.016 0.000 0.858 293 A N 0.000 122.812 122.820 -0.014 0.000 2.254 293 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 293 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 293 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486