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 2xtw_1_C DATA FIRST_RESID 4 DATA SEQUENCE ALVGEKIDRN RFTGEKIENS TFFNCDFSGA DLSGTEFIGC QFYDRESQKG DATA SEQUENCE CNFSRAMLKD AIFKSCDLSM ADFRNSSALG IEIRHCRAQG ADFRGASFMN DATA SEQUENCE MITTRTWFCS AYITNTNLSY ANFSKVVLEK CELWENRWIG AQVLGATFSG DATA SEQUENCE SDLSGGEFST FDWRAANFTH CDLTNSELGD LDIRGVDLQG VKLDNYQASL DATA SEQUENCE LMERLGIAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.356 177.584 -0.380 0.000 1.274 4 A CA 0.000 51.810 52.037 -0.378 0.000 0.836 4 A CB 0.000 18.858 19.000 -0.237 0.000 0.831 5 L N 0.306 121.214 121.223 -0.525 0.000 2.375 5 L HA 0.865 5.205 4.340 -0.000 0.000 0.268 5 L C 0.112 176.821 176.870 -0.268 0.000 1.058 5 L CA -0.777 53.852 54.840 -0.352 0.000 0.803 5 L CB 1.746 43.604 42.059 -0.336 0.000 1.212 5 L HN 0.343 nan 8.230 nan 0.000 0.451 6 V N 0.017 119.851 119.914 -0.134 0.000 2.733 6 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 6 V C 0.645 176.724 176.094 -0.026 0.000 1.084 6 V CA -0.282 61.999 62.300 -0.032 0.000 0.905 6 V CB 1.370 33.205 31.823 0.020 0.000 1.010 6 V HN 0.876 nan 8.190 nan 0.000 0.424 7 G N 3.306 112.105 108.800 -0.003 0.000 2.225 7 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.272 7 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.272 7 G C 0.158 175.026 174.900 -0.053 0.000 0.996 7 G CA 0.977 46.063 45.100 -0.023 0.000 0.710 7 G HN 0.743 nan 8.290 nan 0.000 0.522 8 E N -0.169 119.986 120.200 -0.075 0.000 2.373 8 E HA 0.344 4.693 4.350 -0.000 0.000 0.263 8 E C 0.513 177.041 176.600 -0.120 0.000 1.073 8 E CA -0.365 55.981 56.400 -0.090 0.000 0.894 8 E CB 0.659 30.302 29.700 -0.094 0.000 1.008 8 E HN 0.323 nan 8.360 nan 0.000 0.420 9 K N 3.248 123.585 120.400 -0.105 0.000 2.264 9 K HA 0.180 4.499 4.320 -0.000 0.000 0.277 9 K C -0.885 175.643 176.600 -0.121 0.000 1.067 9 K CA -0.595 55.621 56.287 -0.118 0.000 0.900 9 K CB 0.289 32.744 32.500 -0.075 0.000 1.124 9 K HN 0.276 nan 8.250 nan 0.000 0.469 10 I N 4.138 124.595 120.570 -0.188 0.000 2.556 10 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 10 I C -0.084 176.025 176.117 -0.012 0.000 1.114 10 I CA 0.176 61.411 61.300 -0.109 0.000 1.418 10 I CB 0.854 38.764 38.000 -0.150 0.000 1.394 10 I HN 0.631 nan 8.210 nan 0.000 0.552 11 D N 4.672 125.063 120.400 -0.015 0.000 2.341 11 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 11 D C 1.217 177.549 176.300 0.053 0.000 1.106 11 D CA -0.455 53.546 54.000 0.001 0.000 0.905 11 D CB 0.624 41.403 40.800 -0.035 0.000 1.202 11 D HN 0.317 nan 8.370 nan 0.000 0.426 12 R N 1.932 122.467 120.500 0.057 0.000 2.234 12 R HA -0.270 4.070 4.340 -0.000 0.000 0.241 12 R C 0.593 176.950 176.300 0.094 0.000 1.115 12 R CA 2.029 58.178 56.100 0.082 0.000 0.913 12 R CB -0.564 29.768 30.300 0.054 0.000 0.911 12 R HN 0.437 nan 8.270 nan 0.000 0.430 13 N N -0.174 118.556 118.700 0.049 0.000 2.270 13 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 13 N C 1.074 176.583 175.510 -0.002 0.000 1.117 13 N CA 0.393 53.468 53.050 0.042 0.000 0.845 13 N CB 0.014 38.514 38.487 0.022 0.000 0.980 13 N HN 0.321 nan 8.380 nan 0.000 0.486 14 R N -0.105 120.360 120.500 -0.059 0.000 2.119 14 R HA -0.095 4.244 4.340 -0.000 0.000 0.246 14 R C 0.377 176.458 176.300 -0.364 0.000 1.146 14 R CA 1.731 57.662 56.100 -0.282 0.000 0.962 14 R CB -0.087 29.945 30.300 -0.447 0.000 0.863 14 R HN 0.111 nan 8.270 nan 0.000 0.442 15 F N -0.565 119.479 119.950 0.156 0.000 2.728 15 F HA 0.243 4.770 4.527 -0.000 0.000 0.314 15 F C 0.184 176.028 175.800 0.073 0.000 1.094 15 F CA -0.216 57.867 58.000 0.137 0.000 1.217 15 F CB 0.222 39.367 39.000 0.241 0.000 1.056 15 F HN -0.242 nan 8.300 nan 0.000 0.577 16 T N 1.424 116.111 114.554 0.222 0.000 2.525 16 T HA 0.218 4.567 4.350 -0.000 0.000 0.239 16 T C 1.367 176.124 174.700 0.095 0.000 1.047 16 T CA 1.470 63.655 62.100 0.141 0.000 1.215 16 T CB -0.451 68.477 68.868 0.099 0.000 1.025 16 T HN 0.723 nan 8.240 nan 0.000 0.487 17 G N 3.178 112.014 108.800 0.060 0.000 2.417 17 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 17 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 17 G C 0.173 175.068 174.900 -0.008 0.000 1.103 17 G CA 0.368 45.479 45.100 0.019 0.000 0.647 17 G HN 0.843 nan 8.290 nan 0.000 0.512 18 E N 1.299 121.515 120.200 0.026 0.000 2.409 18 E HA 0.513 4.863 4.350 -0.000 0.000 0.257 18 E C 0.445 176.992 176.600 -0.088 0.000 1.150 18 E CA 0.042 56.448 56.400 0.010 0.000 0.942 18 E CB 0.384 30.134 29.700 0.082 0.000 0.979 18 E HN 0.508 nan 8.360 nan 0.000 0.447 19 K N 3.807 124.154 120.400 -0.087 0.000 2.265 19 K HA 0.279 4.598 4.320 -0.000 0.000 0.267 19 K C -0.843 175.673 176.600 -0.140 0.000 0.994 19 K CA -0.696 55.497 56.287 -0.156 0.000 0.860 19 K CB 0.469 32.912 32.500 -0.094 0.000 1.099 19 K HN 0.396 nan 8.250 nan 0.000 0.448 20 I N 2.057 122.470 120.570 -0.262 0.000 2.793 20 I HA 0.506 4.676 4.170 -0.000 0.000 0.313 20 I C -0.295 175.808 176.117 -0.022 0.000 0.998 20 I CA -0.638 60.584 61.300 -0.130 0.000 1.140 20 I CB 1.267 39.137 38.000 -0.217 0.000 1.327 20 I HN 0.870 nan 8.210 nan 0.000 0.491 21 E N 2.361 122.601 120.200 0.067 0.000 2.422 21 E HA 0.238 4.588 4.350 -0.000 0.000 0.289 21 E C -0.873 175.781 176.600 0.090 0.000 0.985 21 E CA -0.451 55.999 56.400 0.082 0.000 0.812 21 E CB 0.864 30.590 29.700 0.043 0.000 1.226 21 E HN 0.622 nan 8.360 nan 0.000 0.419 22 N N 0.692 119.453 118.700 0.102 0.000 2.678 22 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 22 N C -0.609 174.939 175.510 0.063 0.000 1.136 22 N CA 1.577 54.676 53.050 0.081 0.000 0.757 22 N CB -1.229 37.291 38.487 0.054 0.000 1.135 22 N HN 0.360 nan 8.380 nan 0.000 0.565 23 S N -0.786 114.975 115.700 0.102 0.000 2.596 23 S HA 0.678 5.147 4.470 -0.000 0.000 0.262 23 S C 0.865 175.462 174.600 -0.006 0.000 1.218 23 S CA 0.097 58.326 58.200 0.047 0.000 0.998 23 S CB 1.263 64.575 63.200 0.188 0.000 1.060 23 S HN 0.482 nan 8.310 nan 0.000 0.552 24 T N -1.105 113.326 114.554 -0.204 0.000 3.097 24 T HA 0.631 4.980 4.350 -0.000 0.000 0.332 24 T C -1.531 172.841 174.700 -0.547 0.000 1.269 24 T CA -0.684 61.209 62.100 -0.345 0.000 1.076 24 T CB 0.269 68.734 68.868 -0.671 0.000 1.209 24 T HN 0.361 nan 8.240 nan 0.000 0.474 25 F N 2.701 122.280 119.950 -0.619 0.000 2.610 25 F HA 0.588 5.115 4.527 -0.000 0.000 0.355 25 F C -0.962 174.769 175.800 -0.116 0.000 1.140 25 F CA -1.135 56.652 58.000 -0.355 0.000 1.037 25 F CB 1.258 40.136 39.000 -0.203 0.000 1.287 25 F HN 0.443 nan 8.300 nan 0.000 0.457 26 F N 2.164 122.141 119.950 0.044 0.000 2.415 26 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 26 F C 1.095 176.888 175.800 -0.011 0.000 1.119 26 F CA -1.705 56.299 58.000 0.006 0.000 1.069 26 F CB 1.023 39.996 39.000 -0.045 0.000 1.124 26 F HN 0.564 nan 8.300 nan 0.000 0.472 27 N N 0.558 119.373 118.700 0.191 0.000 2.693 27 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 27 N C -0.721 174.804 175.510 0.026 0.000 1.119 27 N CA 0.402 53.494 53.050 0.070 0.000 0.717 27 N CB -1.267 37.238 38.487 0.030 0.000 1.071 27 N HN 0.493 nan 8.380 nan 0.000 0.555 28 C N -0.155 119.167 119.300 0.037 0.000 2.520 28 C HA 0.416 4.876 4.460 -0.000 0.000 0.376 28 C C 0.716 175.598 174.990 -0.180 0.000 1.268 28 C CA -0.635 58.325 59.018 -0.096 0.000 2.414 28 C CB 1.161 28.818 27.740 -0.138 0.000 2.521 28 C HN 0.476 nan 8.230 nan 0.000 0.618 29 D N 0.215 120.451 120.400 -0.272 0.000 2.432 29 D HA 0.313 4.953 4.640 -0.000 0.000 0.265 29 D C -0.126 176.030 176.300 -0.239 0.000 1.160 29 D CA -0.452 53.423 54.000 -0.209 0.000 0.911 29 D CB -0.071 40.656 40.800 -0.122 0.000 1.052 29 D HN 0.425 nan 8.370 nan 0.000 0.508 30 F N 1.073 120.893 119.950 -0.217 0.000 2.795 30 F HA 0.032 4.559 4.527 -0.000 0.000 0.303 30 F C 1.646 177.421 175.800 -0.040 0.000 1.186 30 F CA -0.253 57.688 58.000 -0.098 0.000 1.415 30 F CB -0.207 38.693 39.000 -0.166 0.000 1.106 30 F HN 0.190 nan 8.300 nan 0.000 0.558 31 S N 0.749 116.488 115.700 0.064 0.000 2.575 31 S HA 0.292 4.762 4.470 -0.000 0.000 0.295 31 S C 1.365 176.023 174.600 0.097 0.000 1.267 31 S CA 0.265 58.506 58.200 0.068 0.000 1.074 31 S CB 0.402 63.610 63.200 0.014 0.000 0.829 31 S HN 0.872 nan 8.310 nan 0.000 0.497 32 G N 2.363 111.234 108.800 0.118 0.000 2.162 32 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 32 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 32 G C 0.353 175.333 174.900 0.133 0.000 0.976 32 G CA 0.117 45.280 45.100 0.104 0.000 0.655 32 G HN 1.686 nan 8.290 nan 0.000 0.533 33 A N -0.214 122.725 122.820 0.199 0.000 2.386 33 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 33 A C 0.311 178.027 177.584 0.220 0.000 1.082 33 A CA 0.491 52.673 52.037 0.241 0.000 0.789 33 A CB 0.488 19.724 19.000 0.393 0.000 1.025 33 A HN 0.427 nan 8.150 nan 0.000 0.490 34 D N 1.261 121.779 120.400 0.197 0.000 2.347 34 D HA 0.396 5.035 4.640 -0.000 0.000 0.235 34 D C -0.149 176.277 176.300 0.210 0.000 1.149 34 D CA 0.060 54.161 54.000 0.169 0.000 0.850 34 D CB 0.473 41.346 40.800 0.122 0.000 1.061 34 D HN 0.337 nan 8.370 nan 0.000 0.487 35 L N 2.395 123.742 121.223 0.207 0.000 3.122 35 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 35 L C 0.441 177.389 176.870 0.129 0.000 1.222 35 L CA -0.306 54.662 54.840 0.213 0.000 1.028 35 L CB 0.414 42.645 42.059 0.286 0.000 1.386 35 L HN 0.175 nan 8.230 nan 0.000 0.578 36 S N 0.743 116.506 115.700 0.106 0.000 2.575 36 S HA 0.227 4.697 4.470 -0.000 0.000 0.295 36 S C 1.405 176.031 174.600 0.043 0.000 1.267 36 S CA 0.770 59.012 58.200 0.070 0.000 1.074 36 S CB 0.649 63.888 63.200 0.065 0.000 0.829 36 S HN 0.677 nan 8.310 nan 0.000 0.497 37 G N 2.937 111.749 108.800 0.019 0.000 2.234 37 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 37 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 37 G C 0.266 175.131 174.900 -0.058 0.000 0.987 37 G CA 0.278 45.373 45.100 -0.009 0.000 0.625 37 G HN 0.786 nan 8.290 nan 0.000 0.532 38 T N 0.772 115.282 114.554 -0.073 0.000 2.940 38 T HA 0.429 4.778 4.350 -0.000 0.000 0.309 38 T C 0.166 174.666 174.700 -0.333 0.000 1.056 38 T CA 0.949 62.925 62.100 -0.207 0.000 1.137 38 T CB 1.592 70.355 68.868 -0.175 0.000 0.976 38 T HN 0.515 nan 8.240 nan 0.000 0.547 39 E N 2.503 122.421 120.200 -0.471 0.000 2.325 39 E HA 0.360 4.710 4.350 -0.000 0.000 0.248 39 E C -1.305 175.013 176.600 -0.469 0.000 0.912 39 E CA -0.577 55.594 56.400 -0.381 0.000 0.782 39 E CB 0.463 30.045 29.700 -0.197 0.000 1.264 39 E HN 0.463 nan 8.360 nan 0.000 0.417 40 F N 4.076 123.845 119.950 -0.303 0.000 2.379 40 F HA 0.543 5.070 4.527 -0.000 0.000 0.332 40 F C 0.379 176.167 175.800 -0.020 0.000 1.096 40 F CA -0.634 57.285 58.000 -0.134 0.000 1.105 40 F CB 1.063 40.024 39.000 -0.065 0.000 1.189 40 F HN 0.303 nan 8.300 nan 0.000 0.515 41 I N 1.095 121.792 120.570 0.212 0.000 2.610 41 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 41 I C 0.350 176.572 176.117 0.175 0.000 1.163 41 I CA -0.867 60.532 61.300 0.166 0.000 1.044 41 I CB 1.960 40.013 38.000 0.089 0.000 1.251 41 I HN 0.788 nan 8.210 nan 0.000 0.424 42 G N 3.740 112.647 108.800 0.179 0.000 2.225 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 42 G C 0.099 175.114 174.900 0.191 0.000 1.024 42 G CA -0.005 45.191 45.100 0.161 0.000 0.784 42 G HN 0.621 nan 8.290 nan 0.000 0.507 43 C N 0.063 119.524 119.300 0.270 0.000 2.388 43 C HA 0.651 5.111 4.460 -0.000 0.000 0.362 43 C C 0.483 175.621 174.990 0.246 0.000 1.266 43 C CA -0.619 58.542 59.018 0.239 0.000 2.028 43 C CB 1.223 29.141 27.740 0.296 0.000 2.440 43 C HN 0.591 nan 8.230 nan 0.000 0.547 44 Q N 1.136 120.996 119.800 0.100 0.000 2.307 44 Q HA 0.470 4.810 4.340 -0.000 0.000 0.262 44 Q C -0.354 175.728 176.000 0.137 0.000 0.961 44 Q CA -0.002 55.946 55.803 0.241 0.000 0.882 44 Q CB 0.757 29.676 28.738 0.303 0.000 1.264 44 Q HN 0.731 nan 8.270 nan 0.000 0.446 45 F N 0.544 120.677 119.950 0.304 0.000 2.682 45 F HA 0.256 4.783 4.527 -0.000 0.000 0.308 45 F C -0.243 175.790 175.800 0.388 0.000 1.093 45 F CA -0.455 57.736 58.000 0.319 0.000 1.244 45 F CB 0.729 39.848 39.000 0.198 0.000 1.052 45 F HN 0.458 nan 8.300 nan 0.000 0.573 46 Y N 1.128 121.668 120.300 0.399 0.000 2.376 46 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 46 Y C -1.125 174.810 175.900 0.058 0.000 0.965 46 Y CA -1.648 56.578 58.100 0.211 0.000 1.078 46 Y CB 1.177 39.716 38.460 0.132 0.000 1.193 46 Y HN -0.143 nan 8.280 nan 0.000 0.452 47 D N 5.128 124.966 120.400 -0.936 0.000 2.454 47 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 47 D C 0.691 176.388 176.300 -1.006 0.000 1.081 47 D CA -0.537 52.761 54.000 -1.170 0.000 0.864 47 D CB 0.868 40.993 40.800 -1.126 0.000 1.040 47 D HN 0.783 nan 8.370 nan 0.000 0.517 48 R N 2.904 123.034 120.500 -0.615 0.000 2.105 48 R HA -0.133 4.206 4.340 -0.000 0.000 0.239 48 R C 1.664 177.805 176.300 -0.266 0.000 1.135 48 R CA 0.818 56.742 56.100 -0.295 0.000 0.967 48 R CB -0.321 29.940 30.300 -0.065 0.000 0.861 48 R HN 0.318 nan 8.270 nan 0.000 0.442 49 E N 1.698 121.715 120.200 -0.304 0.000 2.017 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 49 E C 1.798 178.270 176.600 -0.213 0.000 0.997 49 E CA 2.120 58.390 56.400 -0.217 0.000 0.804 49 E CB -0.087 29.491 29.700 -0.203 0.000 0.757 49 E HN 0.481 nan 8.360 nan 0.000 0.448 50 S N -0.325 115.200 115.700 -0.292 0.000 2.558 50 S HA 0.003 4.472 4.470 -0.000 0.000 0.217 50 S C 0.661 175.134 174.600 -0.213 0.000 0.975 50 S CA 0.362 58.430 58.200 -0.220 0.000 0.912 50 S CB -0.075 63.000 63.200 -0.208 0.000 0.776 50 S HN 0.319 nan 8.310 nan 0.000 0.526 51 Q N 0.188 119.800 119.800 -0.312 0.000 2.457 51 Q HA -0.180 4.160 4.340 -0.000 0.000 0.283 51 Q C -0.860 175.079 176.000 -0.101 0.000 1.234 51 Q CA 0.903 56.587 55.803 -0.199 0.000 0.877 51 Q CB -1.565 27.171 28.738 -0.002 0.000 1.250 51 Q HN 0.678 nan 8.270 nan 0.000 0.481 52 K N -0.776 119.459 120.400 -0.274 0.000 2.328 52 K HA 0.725 5.045 4.320 -0.000 0.000 0.246 52 K C 0.354 176.943 176.600 -0.018 0.000 0.955 52 K CA -0.141 56.106 56.287 -0.068 0.000 0.817 52 K CB 1.986 34.443 32.500 -0.071 0.000 1.208 52 K HN 0.131 nan 8.250 nan 0.000 0.432 53 G N 0.289 109.190 108.800 0.169 0.000 2.990 53 G HA2 0.486 4.446 3.960 -0.000 0.000 0.208 53 G HA3 0.486 4.446 3.960 -0.000 0.000 0.208 53 G C -0.873 174.113 174.900 0.143 0.000 1.334 53 G CA -0.489 44.762 45.100 0.252 0.000 1.024 53 G HN 0.640 nan 8.290 nan 0.000 0.574 54 C N -0.285 119.097 119.300 0.137 0.000 2.454 54 C HA 0.588 5.048 4.460 -0.000 0.000 0.336 54 C C 0.186 175.055 174.990 -0.202 0.000 1.189 54 C CA -1.077 57.940 59.018 -0.002 0.000 1.877 54 C CB 1.141 28.933 27.740 0.088 0.000 2.348 54 C HN 0.690 nan 8.230 nan 0.000 0.508 55 N N 0.330 118.884 118.700 -0.243 0.000 2.472 55 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 55 N C -0.743 174.511 175.510 -0.427 0.000 1.081 55 N CA -0.370 52.536 53.050 -0.241 0.000 0.973 55 N CB 0.293 38.704 38.487 -0.126 0.000 1.105 55 N HN 0.595 nan 8.380 nan 0.000 0.470 56 F N 0.200 120.028 119.950 -0.204 0.000 2.775 56 F HA 0.286 4.813 4.527 -0.000 0.000 0.313 56 F C 0.976 176.733 175.800 -0.072 0.000 1.121 56 F CA -0.464 57.442 58.000 -0.157 0.000 1.206 56 F CB 0.095 38.819 39.000 -0.461 0.000 1.052 56 F HN 0.231 nan 8.300 nan 0.000 0.524 57 S N 1.523 117.258 115.700 0.057 0.000 2.599 57 S HA -0.066 4.404 4.470 -0.000 0.000 0.303 57 S C 1.102 175.752 174.600 0.084 0.000 1.267 57 S CA 0.166 58.397 58.200 0.052 0.000 1.055 57 S CB 0.029 63.238 63.200 0.015 0.000 0.790 57 S HN 0.529 nan 8.310 nan 0.000 0.500 58 R N -1.276 119.268 120.500 0.074 0.000 3.989 58 R HA -0.264 4.076 4.340 -0.000 0.000 0.335 58 R C 0.420 176.779 176.300 0.099 0.000 1.223 58 R CA 0.768 56.908 56.100 0.067 0.000 0.962 58 R CB -2.550 27.779 30.300 0.048 0.000 1.393 58 R HN 0.689 nan 8.270 nan 0.000 0.554 59 A N 1.247 124.159 122.820 0.152 0.000 2.462 59 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 59 A C 0.567 178.240 177.584 0.148 0.000 1.076 59 A CA -0.171 51.983 52.037 0.196 0.000 0.773 59 A CB 0.316 19.508 19.000 0.319 0.000 1.010 59 A HN 0.251 nan 8.150 nan 0.000 0.493 60 M N 2.864 122.548 119.600 0.140 0.000 2.143 60 M HA 0.420 4.899 4.480 -0.000 0.000 0.348 60 M C -0.678 175.699 176.300 0.128 0.000 1.375 60 M CA 0.239 55.602 55.300 0.106 0.000 1.124 60 M CB -0.314 32.341 32.600 0.092 0.000 1.669 60 M HN 0.503 nan 8.290 nan 0.000 0.469 61 L N 3.619 124.901 121.223 0.099 0.000 3.184 61 L HA 0.341 4.681 4.340 -0.000 0.000 0.283 61 L C 0.310 177.230 176.870 0.084 0.000 1.218 61 L CA -0.261 54.648 54.840 0.115 0.000 1.028 61 L CB 0.019 42.155 42.059 0.127 0.000 1.400 61 L HN 0.647 nan 8.230 nan 0.000 0.591 62 K N 1.879 122.318 120.400 0.064 0.000 2.513 62 K HA -0.170 4.149 4.320 -0.000 0.000 0.275 62 K C -0.113 176.531 176.600 0.073 0.000 1.025 62 K CA 0.757 57.083 56.287 0.065 0.000 1.125 62 K CB 0.098 32.633 32.500 0.057 0.000 0.843 62 K HN 0.207 nan 8.250 nan 0.000 0.486 63 D N 0.645 121.097 120.400 0.087 0.000 2.737 63 D HA -0.231 4.409 4.640 -0.000 0.000 0.233 63 D C -0.282 176.045 176.300 0.045 0.000 1.155 63 D CA 1.201 55.244 54.000 0.071 0.000 0.667 63 D CB -0.941 39.892 40.800 0.054 0.000 1.060 63 D HN 0.641 nan 8.370 nan 0.000 0.427 64 A N -0.002 122.856 122.820 0.062 0.000 2.287 64 A HA 0.697 5.017 4.320 -0.000 0.000 0.273 64 A C 0.491 178.068 177.584 -0.011 0.000 1.091 64 A CA -0.185 51.860 52.037 0.013 0.000 0.817 64 A CB 0.923 19.964 19.000 0.068 0.000 1.069 64 A HN 0.277 nan 8.150 nan 0.000 0.492 65 I N -0.197 120.279 120.570 -0.158 0.000 2.569 65 I HA 0.379 4.548 4.170 -0.000 0.000 0.290 65 I C -1.659 174.299 176.117 -0.265 0.000 1.088 65 I CA 0.001 61.239 61.300 -0.105 0.000 1.047 65 I CB 2.007 39.961 38.000 -0.077 0.000 1.237 65 I HN 0.518 nan 8.210 nan 0.000 0.421 66 F N 4.986 124.957 119.950 0.035 0.000 2.496 66 F HA 0.492 5.019 4.527 -0.000 0.000 0.341 66 F C -0.046 175.775 175.800 0.036 0.000 1.134 66 F CA -0.613 57.406 58.000 0.031 0.000 0.968 66 F CB 1.705 40.627 39.000 -0.130 0.000 1.205 66 F HN 0.167 nan 8.300 nan 0.000 0.436 67 K N 1.635 122.166 120.400 0.219 0.000 2.463 67 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 67 K C 0.109 176.819 176.600 0.184 0.000 0.942 67 K CA -0.457 55.937 56.287 0.177 0.000 0.814 67 K CB 1.829 34.407 32.500 0.130 0.000 1.122 67 K HN 0.607 nan 8.250 nan 0.000 0.425 68 S N 0.147 115.958 115.700 0.184 0.000 3.445 68 S HA -0.188 4.282 4.470 -0.000 0.000 0.319 68 S C 0.566 175.276 174.600 0.184 0.000 1.209 68 S CA 0.753 59.051 58.200 0.164 0.000 0.934 68 S CB -2.075 61.195 63.200 0.117 0.000 0.999 68 S HN 0.712 nan 8.310 nan 0.000 0.582 69 C N 1.463 120.896 119.300 0.221 0.000 2.705 69 C HA 0.590 5.050 4.460 -0.000 0.000 0.311 69 C C 0.888 176.009 174.990 0.219 0.000 1.576 69 C CA -0.484 58.705 59.018 0.285 0.000 2.161 69 C CB 0.264 28.223 27.740 0.366 0.000 2.032 69 C HN 0.658 nan 8.230 nan 0.000 0.616 70 D N -0.091 120.480 120.400 0.285 0.000 2.386 70 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 70 D C -0.225 176.214 176.300 0.232 0.000 1.336 70 D CA -0.243 53.892 54.000 0.225 0.000 0.976 70 D CB 0.430 41.393 40.800 0.272 0.000 1.257 70 D HN 0.501 nan 8.370 nan 0.000 0.570 71 L N 1.707 122.960 121.223 0.049 0.000 2.700 71 L HA 0.208 4.547 4.340 -0.000 0.000 0.234 71 L C 0.638 177.503 176.870 -0.007 0.000 1.156 71 L CA -0.314 54.500 54.840 -0.043 0.000 0.946 71 L CB 0.065 41.992 42.059 -0.219 0.000 1.216 71 L HN 0.177 nan 8.230 nan 0.000 0.493 72 S N 1.475 117.163 115.700 -0.019 0.000 2.643 72 S HA -0.117 4.353 4.470 -0.000 0.000 0.310 72 S C 1.221 175.738 174.600 -0.138 0.000 1.253 72 S CA 0.210 58.299 58.200 -0.185 0.000 1.047 72 S CB 0.328 63.235 63.200 -0.489 0.000 0.767 72 S HN 0.411 nan 8.310 nan 0.000 0.498 73 M N -1.746 117.763 119.600 -0.153 0.000 2.875 73 M HA -0.235 4.245 4.480 -0.000 0.000 0.178 73 M C 0.494 176.769 176.300 -0.041 0.000 0.644 73 M CA 0.977 56.242 55.300 -0.059 0.000 0.665 73 M CB -2.780 29.853 32.600 0.055 0.000 2.406 73 M HN 0.863 nan 8.290 nan 0.000 0.333 74 A N 1.251 124.013 122.820 -0.098 0.000 2.488 74 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 74 A C 0.464 177.834 177.584 -0.356 0.000 1.083 74 A CA 0.153 52.058 52.037 -0.220 0.000 0.768 74 A CB 0.145 18.904 19.000 -0.400 0.000 1.017 74 A HN 0.321 nan 8.150 nan 0.000 0.496 75 D N 1.971 122.183 120.400 -0.313 0.000 2.359 75 D HA 0.390 5.030 4.640 -0.000 0.000 0.230 75 D C -0.648 175.429 176.300 -0.373 0.000 1.118 75 D CA -0.171 53.664 54.000 -0.274 0.000 0.844 75 D CB 0.193 40.907 40.800 -0.144 0.000 1.059 75 D HN 0.328 nan 8.370 nan 0.000 0.493 76 F N 2.168 121.964 119.950 -0.257 0.000 2.668 76 F HA 0.304 4.831 4.527 -0.000 0.000 0.301 76 F C 1.110 176.826 175.800 -0.140 0.000 1.106 76 F CA -0.583 57.276 58.000 -0.234 0.000 1.289 76 F CB 0.197 38.904 39.000 -0.489 0.000 1.006 76 F HN 0.023 nan 8.300 nan 0.000 0.535 77 R N 0.759 121.269 120.500 0.016 0.000 2.585 77 R HA 0.030 4.370 4.340 -0.000 0.000 0.275 77 R C 0.752 177.073 176.300 0.034 0.000 1.018 77 R CA 0.826 56.939 56.100 0.022 0.000 1.072 77 R CB -0.310 29.988 30.300 -0.002 0.000 0.953 77 R HN 0.389 nan 8.270 nan 0.000 0.419 78 N N -1.064 117.653 118.700 0.028 0.000 2.863 78 N HA -0.275 4.464 4.740 -0.000 0.000 0.245 78 N C -0.233 175.284 175.510 0.012 0.000 1.001 78 N CA 1.027 54.086 53.050 0.015 0.000 0.901 78 N CB -0.935 37.561 38.487 0.015 0.000 1.124 78 N HN 0.729 nan 8.380 nan 0.000 0.582 79 S N -1.126 114.587 115.700 0.022 0.000 2.632 79 S HA 0.417 4.886 4.470 -0.000 0.000 0.254 79 S C 0.433 175.001 174.600 -0.054 0.000 1.291 79 S CA -0.122 58.092 58.200 0.023 0.000 0.974 79 S CB 1.659 64.911 63.200 0.087 0.000 1.016 79 S HN 0.174 nan 8.310 nan 0.000 0.579 80 S N -0.793 114.875 115.700 -0.053 0.000 2.789 80 S HA 0.637 5.107 4.470 -0.000 0.000 0.286 80 S C -0.331 174.206 174.600 -0.105 0.000 1.153 80 S CA -0.200 57.947 58.200 -0.088 0.000 1.084 80 S CB 0.603 63.788 63.200 -0.025 0.000 1.036 80 S HN 1.189 nan 8.310 nan 0.000 0.484 81 A N 4.282 126.962 122.820 -0.233 0.000 2.610 81 A HA 0.388 4.708 4.320 -0.000 0.000 0.291 81 A C 0.028 177.579 177.584 -0.055 0.000 1.116 81 A CA -0.382 51.530 52.037 -0.209 0.000 0.963 81 A CB -0.036 18.685 19.000 -0.465 0.000 1.220 81 A HN 0.735 nan 8.150 nan 0.000 0.530 82 L N 1.311 122.529 121.223 -0.007 0.000 2.737 82 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 82 L C 1.293 178.257 176.870 0.157 0.000 1.179 82 L CA 1.994 56.893 54.840 0.098 0.000 0.970 82 L CB -0.615 41.483 42.059 0.064 0.000 1.268 82 L HN 1.012 nan 8.230 nan 0.000 0.485 83 G N 4.009 112.952 108.800 0.239 0.000 2.148 83 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 83 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 83 G C 0.523 175.596 174.900 0.289 0.000 0.981 83 G CA 0.323 45.608 45.100 0.308 0.000 0.670 83 G HN 0.852 nan 8.290 nan 0.000 0.528 84 I N 0.856 121.573 120.570 0.244 0.000 2.993 84 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 84 I C 0.531 176.800 176.117 0.253 0.000 1.215 84 I CA 0.223 61.646 61.300 0.205 0.000 1.393 84 I CB 0.449 38.547 38.000 0.163 0.000 1.371 84 I HN 0.469 nan 8.210 nan 0.000 0.602 85 E N 6.706 127.018 120.200 0.187 0.000 2.292 85 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 85 E C -1.398 175.278 176.600 0.126 0.000 0.881 85 E CA -0.804 55.692 56.400 0.159 0.000 0.754 85 E CB 2.123 31.873 29.700 0.083 0.000 1.201 85 E HN 0.488 nan 8.360 nan 0.000 0.425 86 I N 2.462 123.055 120.570 0.038 0.000 2.418 86 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 86 I C -0.425 175.644 176.117 -0.081 0.000 1.008 86 I CA -0.757 60.540 61.300 -0.005 0.000 1.104 86 I CB 1.504 39.433 38.000 -0.119 0.000 1.264 86 I HN 0.414 nan 8.210 nan 0.000 0.438 87 R N 4.769 125.252 120.500 -0.029 0.000 2.673 87 R HA 0.428 4.768 4.340 -0.000 0.000 0.281 87 R C -0.227 176.074 176.300 0.001 0.000 0.991 87 R CA -0.999 55.040 56.100 -0.102 0.000 0.896 87 R CB 1.546 31.830 30.300 -0.026 0.000 1.201 87 R HN 0.621 nan 8.270 nan 0.000 0.457 88 H N -1.120 117.924 119.070 -0.043 0.000 2.696 88 H HA -0.237 4.319 4.556 -0.000 0.000 0.312 88 H C 0.243 175.569 175.328 -0.003 0.000 1.066 88 H CA 0.581 56.620 56.048 -0.015 0.000 1.155 88 H CB -1.489 28.284 29.762 0.018 0.000 1.380 88 H HN 0.490 nan 8.280 nan 0.000 0.388 89 C N 0.113 119.431 119.300 0.031 0.000 2.644 89 C HA 0.470 4.930 4.460 -0.000 0.000 0.330 89 C C 1.505 176.494 174.990 -0.002 0.000 1.606 89 C CA -0.546 58.489 59.018 0.029 0.000 2.115 89 C CB 1.049 28.779 27.740 -0.018 0.000 1.990 89 C HN 0.591 nan 8.230 nan 0.000 0.581 90 R N 0.055 120.553 120.500 -0.002 0.000 2.539 90 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 90 R C -0.875 175.406 176.300 -0.033 0.000 1.138 90 R CA -0.042 56.048 56.100 -0.017 0.000 0.936 90 R CB 0.577 30.888 30.300 0.019 0.000 1.182 90 R HN 0.794 nan 8.270 nan 0.000 0.459 91 A N 4.504 127.295 122.820 -0.048 0.000 2.911 91 A HA 0.122 4.442 4.320 -0.000 0.000 0.304 91 A C -0.000 177.580 177.584 -0.007 0.000 1.144 91 A CA -0.420 51.606 52.037 -0.018 0.000 0.988 91 A CB 0.244 19.272 19.000 0.047 0.000 1.141 91 A HN 0.757 nan 8.150 nan 0.000 0.552 92 Q N 0.346 120.126 119.800 -0.033 0.000 2.271 92 Q HA 0.376 4.716 4.340 -0.000 0.000 0.273 92 Q C 1.212 177.209 176.000 -0.006 0.000 1.051 92 Q CA 1.295 57.101 55.803 0.004 0.000 0.901 92 Q CB 0.059 28.798 28.738 0.002 0.000 1.174 92 Q HN 1.168 nan 8.270 nan 0.000 0.385 93 G N 2.440 111.285 108.800 0.074 0.000 2.205 93 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 93 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 93 G C 0.293 175.180 174.900 -0.022 0.000 0.980 93 G CA 0.013 45.139 45.100 0.045 0.000 0.632 93 G HN 1.054 nan 8.290 nan 0.000 0.533 94 A N -0.143 122.645 122.820 -0.053 0.000 2.492 94 A HA 0.451 4.771 4.320 -0.000 0.000 0.236 94 A C 0.261 177.697 177.584 -0.246 0.000 1.078 94 A CA 1.051 52.983 52.037 -0.176 0.000 0.773 94 A CB 0.326 19.202 19.000 -0.206 0.000 1.023 94 A HN 0.444 nan 8.150 nan 0.000 0.504 95 D N 0.652 120.822 120.400 -0.382 0.000 2.505 95 D HA 0.485 5.125 4.640 -0.000 0.000 0.250 95 D C -0.799 175.285 176.300 -0.360 0.000 1.164 95 D CA -0.240 53.604 54.000 -0.259 0.000 0.870 95 D CB 0.603 41.319 40.800 -0.139 0.000 1.160 95 D HN 0.305 nan 8.370 nan 0.000 0.549 96 F N 1.464 121.294 119.950 -0.199 0.000 2.678 96 F HA 0.291 4.817 4.527 -0.000 0.000 0.305 96 F C 1.353 177.137 175.800 -0.026 0.000 1.090 96 F CA -0.470 57.448 58.000 -0.135 0.000 1.272 96 F CB 0.324 39.115 39.000 -0.348 0.000 1.060 96 F HN -0.014 nan 8.300 nan 0.000 0.576 97 R N 0.529 121.092 120.500 0.105 0.000 2.537 97 R HA 0.225 4.565 4.340 -0.000 0.000 0.281 97 R C 1.398 177.747 176.300 0.081 0.000 0.988 97 R CA 1.233 57.391 56.100 0.098 0.000 1.077 97 R CB -0.176 30.157 30.300 0.056 0.000 0.932 97 R HN 0.486 nan 8.270 nan 0.000 0.409 98 G N 1.541 110.389 108.800 0.079 0.000 2.320 98 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 98 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 98 G C 0.282 175.201 174.900 0.032 0.000 1.033 98 G CA -0.060 45.066 45.100 0.043 0.000 0.620 98 G HN 0.897 nan 8.290 nan 0.000 0.517 99 A N 0.672 123.525 122.820 0.055 0.000 2.537 99 A HA 0.539 4.859 4.320 -0.000 0.000 0.260 99 A C 0.840 178.327 177.584 -0.162 0.000 1.082 99 A CA 1.494 53.485 52.037 -0.077 0.000 0.765 99 A CB 0.209 19.168 19.000 -0.068 0.000 1.019 99 A HN 1.728 nan 8.150 nan 0.000 0.507 100 S N 2.519 118.088 115.700 -0.219 0.000 2.430 100 S HA 0.522 4.992 4.470 -0.000 0.000 0.289 100 S C -0.097 174.348 174.600 -0.259 0.000 1.143 100 S CA -0.513 57.605 58.200 -0.137 0.000 1.067 100 S CB -0.404 62.751 63.200 -0.075 0.000 0.964 100 S HN 0.480 nan 8.310 nan 0.000 0.485 101 F N 4.598 124.553 119.950 0.007 0.000 2.639 101 F HA 0.358 4.885 4.527 -0.000 0.000 0.300 101 F C 0.689 176.497 175.800 0.013 0.000 1.109 101 F CA -0.635 57.374 58.000 0.015 0.000 1.335 101 F CB 0.043 39.048 39.000 0.009 0.000 1.014 101 F HN 0.488 nan 8.300 nan 0.000 0.537 102 M N -1.426 118.244 119.600 0.116 0.000 2.662 102 M HA 0.501 4.981 4.480 -0.000 0.000 0.310 102 M C -0.902 175.349 176.300 -0.081 0.000 1.204 102 M CA -0.920 54.408 55.300 0.047 0.000 0.891 102 M CB 1.583 34.231 32.600 0.080 0.000 1.732 102 M HN -0.230 nan 8.290 nan 0.000 0.467 103 N N 2.119 120.649 118.700 -0.284 0.000 2.422 103 N HA 0.371 5.111 4.740 -0.000 0.000 0.266 103 N C -0.655 174.666 175.510 -0.316 0.000 1.007 103 N CA -0.178 52.622 53.050 -0.416 0.000 0.941 103 N CB 1.209 39.122 38.487 -0.956 0.000 1.115 103 N HN 0.808 nan 8.380 nan 0.000 0.492 104 M N 3.994 123.506 119.600 -0.146 0.000 2.412 104 M HA 0.159 4.639 4.480 -0.000 0.000 0.315 104 M C 0.464 176.743 176.300 -0.035 0.000 1.092 104 M CA -0.179 55.088 55.300 -0.056 0.000 0.974 104 M CB 0.304 32.892 32.600 -0.021 0.000 1.437 104 M HN 0.440 nan 8.290 nan 0.000 0.524 105 I N -0.756 119.780 120.570 -0.057 0.000 3.196 105 I HA 0.039 4.209 4.170 -0.000 0.000 0.248 105 I C 2.093 178.220 176.117 0.017 0.000 1.105 105 I CA 1.165 62.460 61.300 -0.010 0.000 1.482 105 I CB -1.251 36.748 38.000 -0.001 0.000 1.400 105 I HN 0.099 nan 8.210 nan 0.000 0.464 106 T N 0.735 115.306 114.554 0.028 0.000 3.169 106 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 106 T C 0.751 175.555 174.700 0.174 0.000 1.111 106 T CA 0.312 62.475 62.100 0.104 0.000 1.010 106 T CB -0.313 68.644 68.868 0.150 0.000 0.984 106 T HN 0.333 nan 8.240 nan 0.000 0.537 107 T N -0.570 114.063 114.554 0.132 0.000 2.927 107 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 107 T C 0.766 175.518 174.700 0.086 0.000 1.040 107 T CA -0.856 61.346 62.100 0.170 0.000 1.010 107 T CB 1.761 70.776 68.868 0.245 0.000 1.177 107 T HN 0.109 nan 8.240 nan 0.000 0.546 108 R N -0.256 120.286 120.500 0.069 0.000 2.280 108 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 108 R C 1.298 177.635 176.300 0.062 0.000 0.935 108 R CA 1.386 57.515 56.100 0.049 0.000 1.033 108 R CB 0.020 30.336 30.300 0.027 0.000 0.964 108 R HN 0.845 nan 8.270 nan 0.000 0.489 109 T N -3.530 111.067 114.554 0.070 0.000 3.359 109 T HA 0.259 4.609 4.350 -0.000 0.000 0.160 109 T C -0.766 174.109 174.700 0.292 0.000 0.924 109 T CA -0.058 62.132 62.100 0.149 0.000 0.951 109 T CB 0.193 69.024 68.868 -0.062 0.000 1.404 109 T HN 0.319 nan 8.240 nan 0.000 0.309 110 W N 1.291 122.609 121.300 0.030 0.000 3.319 110 W HA 0.661 5.321 4.660 -0.000 0.000 0.300 110 W C -2.518 174.055 176.519 0.090 0.000 1.244 110 W CA -2.125 55.195 57.345 -0.042 0.000 1.193 110 W CB 0.260 29.694 29.460 -0.044 0.000 1.359 110 W HN 0.678 nan 8.180 nan 0.000 0.568 111 F N -0.065 120.020 119.950 0.224 0.000 2.711 111 F HA 0.871 5.398 4.527 -0.000 0.000 0.313 111 F C -1.024 174.907 175.800 0.219 0.000 1.141 111 F CA -1.650 56.444 58.000 0.157 0.000 0.941 111 F CB 0.484 39.484 39.000 -0.000 0.000 1.349 111 F HN 0.597 nan 8.300 nan 0.000 0.464 112 C N 0.337 119.907 119.300 0.449 0.000 2.630 112 C HA 0.906 5.366 4.460 -0.000 0.000 0.346 112 C C -0.406 174.749 174.990 0.275 0.000 1.245 112 C CA -0.781 58.410 59.018 0.289 0.000 1.804 112 C CB 1.521 29.377 27.740 0.194 0.000 2.279 112 C HN 0.896 nan 8.230 nan 0.000 0.498 113 S N 0.245 116.057 115.700 0.186 0.000 2.584 113 S HA 0.751 5.221 4.470 -0.000 0.000 0.280 113 S C -1.219 173.401 174.600 0.033 0.000 1.162 113 S CA 0.190 58.442 58.200 0.087 0.000 0.951 113 S CB 0.923 64.257 63.200 0.224 0.000 1.108 113 S HN 1.641 nan 8.310 nan 0.000 0.464 114 A N 3.343 125.995 122.820 -0.281 0.000 2.594 114 A HA 0.732 5.051 4.320 -0.000 0.000 0.296 114 A C -2.389 174.860 177.584 -0.559 0.000 1.061 114 A CA -0.591 51.328 52.037 -0.197 0.000 0.689 114 A CB 1.078 19.959 19.000 -0.199 0.000 1.280 114 A HN 0.826 nan 8.150 nan 0.000 0.406 115 Y N 1.067 121.344 120.300 -0.037 0.000 2.445 115 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 115 Y C -0.404 175.377 175.900 -0.200 0.000 1.037 115 Y CA -0.363 57.669 58.100 -0.113 0.000 1.296 115 Y CB 1.593 40.019 38.460 -0.057 0.000 1.099 115 Y HN 0.505 nan 8.280 nan 0.000 0.496 116 I N 4.191 124.630 120.570 -0.218 0.000 2.448 116 I HA 0.472 4.642 4.170 -0.000 0.000 0.281 116 I C -0.635 175.206 176.117 -0.460 0.000 1.027 116 I CA -0.423 60.701 61.300 -0.295 0.000 1.111 116 I CB 1.731 39.547 38.000 -0.306 0.000 1.236 116 I HN 0.589 nan 8.210 nan 0.000 0.452 117 T N 0.307 114.544 114.554 -0.528 0.000 2.883 117 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 117 T C 0.097 174.468 174.700 -0.548 0.000 1.158 117 T CA -0.875 60.785 62.100 -0.733 0.000 1.007 117 T CB 1.621 69.630 68.868 -1.430 0.000 1.186 117 T HN 0.554 nan 8.240 nan 0.000 0.499 118 N N -0.287 118.155 118.700 -0.430 0.000 2.696 118 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 118 N C -0.682 174.671 175.510 -0.261 0.000 1.090 118 N CA 1.474 54.332 53.050 -0.319 0.000 0.716 118 N CB -1.020 37.148 38.487 -0.531 0.000 1.020 118 N HN 0.803 nan 8.380 nan 0.000 0.548 119 T N -0.180 114.195 114.554 -0.297 0.000 2.797 119 T HA 0.225 4.575 4.350 -0.000 0.000 0.279 119 T C 0.105 174.628 174.700 -0.295 0.000 0.991 119 T CA -0.723 61.222 62.100 -0.259 0.000 0.979 119 T CB 1.236 69.937 68.868 -0.278 0.000 0.943 119 T HN 0.126 nan 8.240 nan 0.000 0.444 120 N N 3.176 121.757 118.700 -0.198 0.000 2.416 120 N HA 0.066 4.806 4.740 -0.000 0.000 0.271 120 N C 0.062 175.443 175.510 -0.214 0.000 1.245 120 N CA -0.043 52.890 53.050 -0.195 0.000 0.940 120 N CB 0.052 38.480 38.487 -0.098 0.000 1.175 120 N HN 0.600 nan 8.380 nan 0.000 0.483 121 L N 1.682 122.703 121.223 -0.337 0.000 2.857 121 L HA 0.201 4.540 4.340 -0.000 0.000 0.249 121 L C 0.353 177.146 176.870 -0.128 0.000 1.172 121 L CA -0.215 54.462 54.840 -0.272 0.000 0.980 121 L CB 0.045 41.744 42.059 -0.600 0.000 1.299 121 L HN 0.326 nan 8.230 nan 0.000 0.535 122 S N 0.030 115.642 115.700 -0.147 0.000 2.593 122 S HA -0.064 4.406 4.470 -0.000 0.000 0.300 122 S C 0.400 174.969 174.600 -0.051 0.000 1.267 122 S CA 0.117 58.187 58.200 -0.216 0.000 1.065 122 S CB -0.127 62.961 63.200 -0.186 0.000 0.807 122 S HN 0.415 nan 8.310 nan 0.000 0.499 123 Y N -2.366 117.991 120.300 0.095 0.000 4.851 123 Y HA -0.348 4.202 4.550 -0.000 0.000 0.235 123 Y C 1.019 176.971 175.900 0.087 0.000 0.998 123 Y CA 0.313 58.462 58.100 0.082 0.000 1.980 123 Y CB -2.618 35.862 38.460 0.034 0.000 1.561 123 Y HN 0.837 nan 8.280 nan 0.000 0.585 124 A N 0.954 123.893 122.820 0.198 0.000 2.492 124 A HA 0.333 4.652 4.320 -0.000 0.000 0.236 124 A C 0.617 178.309 177.584 0.179 0.000 1.078 124 A CA 0.446 52.587 52.037 0.173 0.000 0.773 124 A CB 0.163 19.308 19.000 0.242 0.000 1.023 124 A HN 0.394 nan 8.150 nan 0.000 0.504 125 N N 0.370 119.099 118.700 0.048 0.000 2.443 125 N HA 0.460 5.200 4.740 -0.000 0.000 0.269 125 N C -1.528 173.989 175.510 0.011 0.000 0.985 125 N CA -0.406 52.696 53.050 0.086 0.000 0.921 125 N CB 0.633 39.155 38.487 0.058 0.000 1.195 125 N HN 0.397 nan 8.380 nan 0.000 0.492 126 F N 0.769 120.852 119.950 0.222 0.000 2.850 126 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 126 F C 0.742 176.601 175.800 0.098 0.000 1.182 126 F CA -0.421 57.698 58.000 0.198 0.000 1.270 126 F CB 0.361 39.493 39.000 0.220 0.000 0.979 126 F HN 0.235 nan 8.300 nan 0.000 0.506 127 S N 2.232 118.053 115.700 0.203 0.000 2.571 127 S HA 0.004 4.474 4.470 -0.000 0.000 0.297 127 S C 0.925 175.570 174.600 0.076 0.000 1.234 127 S CA 0.179 58.446 58.200 0.112 0.000 1.120 127 S CB 0.062 63.306 63.200 0.073 0.000 0.923 127 S HN 0.352 nan 8.310 nan 0.000 0.504 128 K N 0.126 120.540 120.400 0.023 0.000 3.379 128 K HA -0.129 4.191 4.320 -0.000 0.000 0.300 128 K C -0.385 176.198 176.600 -0.030 0.000 1.302 128 K CA 0.175 56.446 56.287 -0.027 0.000 0.877 128 K CB -1.811 30.678 32.500 -0.018 0.000 1.343 128 K HN 0.497 nan 8.250 nan 0.000 0.488 129 V N 1.296 121.208 119.914 -0.003 0.000 2.775 129 V HA 0.135 4.255 4.120 -0.000 0.000 0.299 129 V C 0.851 176.855 176.094 -0.150 0.000 1.062 129 V CA -0.386 61.930 62.300 0.026 0.000 1.063 129 V CB 1.775 33.729 31.823 0.218 0.000 0.994 129 V HN 0.018 nan 8.190 nan 0.000 0.483 130 V N 6.586 126.452 119.914 -0.081 0.000 2.311 130 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 130 V C 0.020 176.037 176.094 -0.129 0.000 1.022 130 V CA -0.151 62.063 62.300 -0.144 0.000 0.830 130 V CB 0.855 32.607 31.823 -0.119 0.000 1.012 130 V HN 0.634 nan 8.190 nan 0.000 0.452 131 L N 4.778 125.846 121.223 -0.258 0.000 2.732 131 L HA 0.422 4.762 4.340 -0.000 0.000 0.246 131 L C 0.371 177.191 176.870 -0.082 0.000 1.407 131 L CA -0.085 54.625 54.840 -0.217 0.000 0.861 131 L CB 0.727 42.617 42.059 -0.282 0.000 1.161 131 L HN 0.617 nan 8.230 nan 0.000 0.510 132 E N 1.745 121.940 120.200 -0.008 0.000 2.316 132 E HA 0.135 4.485 4.350 -0.000 0.000 0.275 132 E C -0.108 176.523 176.600 0.052 0.000 1.029 132 E CA -0.388 56.043 56.400 0.052 0.000 0.871 132 E CB 0.483 30.258 29.700 0.126 0.000 1.022 132 E HN 0.162 nan 8.360 nan 0.000 0.418 133 K N 0.434 120.864 120.400 0.050 0.000 3.156 133 K HA -0.225 4.095 4.320 -0.000 0.000 0.266 133 K C -0.758 175.840 176.600 -0.004 0.000 0.966 133 K CA 0.102 56.408 56.287 0.032 0.000 0.719 133 K CB -2.221 30.291 32.500 0.019 0.000 1.333 133 K HN 0.435 nan 8.250 nan 0.000 0.468 134 C N 0.195 119.481 119.300 -0.024 0.000 2.505 134 C HA 0.312 4.772 4.460 -0.000 0.000 0.358 134 C C 0.851 175.797 174.990 -0.074 0.000 1.226 134 C CA -0.853 58.089 59.018 -0.125 0.000 1.900 134 C CB 1.251 28.880 27.740 -0.186 0.000 2.306 134 C HN 0.376 nan 8.230 nan 0.000 0.512 135 E N 0.941 121.045 120.200 -0.161 0.000 2.044 135 E HA 0.297 4.646 4.350 -0.000 0.000 0.282 135 E C -0.558 175.936 176.600 -0.177 0.000 1.031 135 E CA 0.157 56.553 56.400 -0.007 0.000 0.824 135 E CB 0.394 30.169 29.700 0.124 0.000 1.076 135 E HN 0.478 nan 8.360 nan 0.000 0.395 136 L N 4.101 125.298 121.223 -0.044 0.000 3.289 136 L HA 0.259 4.599 4.340 -0.000 0.000 0.291 136 L C 0.042 176.939 176.870 0.046 0.000 1.279 136 L CA -0.747 54.061 54.840 -0.054 0.000 1.025 136 L CB -0.019 42.105 42.059 0.107 0.000 1.413 136 L HN 0.463 nan 8.230 nan 0.000 0.593 137 W N 0.119 121.454 121.300 0.059 0.000 2.129 137 W HA 0.276 4.936 4.660 -0.000 0.000 0.349 137 W C 0.432 176.960 176.519 0.015 0.000 1.279 137 W CA -0.467 56.917 57.345 0.064 0.000 1.306 137 W CB 0.183 29.671 29.460 0.046 0.000 1.140 137 W HN 0.195 nan 8.180 nan 0.000 0.613 138 E N -0.401 119.992 120.200 0.322 0.000 2.586 138 E HA -0.227 4.123 4.350 -0.000 0.000 0.259 138 E C -0.501 176.077 176.600 -0.037 0.000 1.107 138 E CA 0.833 57.331 56.400 0.163 0.000 0.754 138 E CB -2.232 27.612 29.700 0.240 0.000 1.335 138 E HN 0.422 nan 8.360 nan 0.000 0.411 139 N N 0.705 119.346 118.700 -0.099 0.000 2.472 139 N HA 0.389 5.128 4.740 -0.000 0.000 0.289 139 N C 0.166 175.393 175.510 -0.472 0.000 1.156 139 N CA -0.481 52.318 53.050 -0.418 0.000 0.940 139 N CB 0.812 38.783 38.487 -0.860 0.000 1.200 139 N HN 0.041 nan 8.380 nan 0.000 0.511 140 R N 0.109 120.293 120.500 -0.527 0.000 2.312 140 R HA 0.326 4.666 4.340 -0.000 0.000 0.311 140 R C -0.133 175.833 176.300 -0.557 0.000 1.004 140 R CA -0.339 55.524 56.100 -0.394 0.000 0.902 140 R CB 0.975 31.142 30.300 -0.222 0.000 1.073 140 R HN 0.658 nan 8.270 nan 0.000 0.457 141 W N 2.134 123.157 121.300 -0.461 0.000 2.702 141 W HA 0.314 4.974 4.660 -0.000 0.000 0.369 141 W C -0.388 176.012 176.519 -0.197 0.000 0.987 141 W CA -0.562 56.569 57.345 -0.357 0.000 1.702 141 W CB 0.447 29.508 29.460 -0.664 0.000 1.138 141 W HN 0.315 nan 8.180 nan 0.000 0.552 142 I N 2.018 122.543 120.570 -0.076 0.000 3.015 142 I HA -0.061 4.108 4.170 -0.000 0.000 0.309 142 I C 1.691 177.602 176.117 -0.344 0.000 1.229 142 I CA 1.370 62.588 61.300 -0.136 0.000 1.430 142 I CB -1.006 36.885 38.000 -0.182 0.000 1.347 142 I HN 0.558 nan 8.210 nan 0.000 0.544 143 G N 4.777 113.495 108.800 -0.136 0.000 2.186 143 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.266 143 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.266 143 G C 0.634 175.502 174.900 -0.054 0.000 0.982 143 G CA 0.384 45.394 45.100 -0.150 0.000 0.670 143 G HN 1.179 nan 8.290 nan 0.000 0.533 144 A N -0.258 122.594 122.820 0.054 0.000 2.520 144 A HA 0.557 4.877 4.320 -0.000 0.000 0.245 144 A C 0.613 178.323 177.584 0.209 0.000 1.072 144 A CA 0.949 53.121 52.037 0.225 0.000 0.761 144 A CB 0.298 19.570 19.000 0.453 0.000 1.004 144 A HN 0.863 nan 8.150 nan 0.000 0.499 145 Q N 1.443 121.372 119.800 0.214 0.000 2.297 145 Q HA 0.379 4.719 4.340 -0.000 0.000 0.267 145 Q C 0.351 176.497 176.000 0.243 0.000 1.006 145 Q CA 0.623 56.521 55.803 0.158 0.000 0.896 145 Q CB 0.781 29.602 28.738 0.137 0.000 1.186 145 Q HN 1.098 nan 8.270 nan 0.000 0.392 146 V N 2.040 122.032 119.914 0.131 0.000 3.392 146 V HA 0.283 4.403 4.120 -0.000 0.000 0.294 146 V C -0.022 176.104 176.094 0.053 0.000 1.561 146 V CA -0.572 61.835 62.300 0.178 0.000 1.056 146 V CB 0.102 32.041 31.823 0.194 0.000 0.882 146 V HN 0.671 nan 8.190 nan 0.000 0.440 147 L N 3.645 124.879 121.223 0.018 0.000 2.693 147 L HA 0.428 4.768 4.340 -0.000 0.000 0.292 147 L C 1.451 178.309 176.870 -0.021 0.000 1.243 147 L CA 2.184 57.020 54.840 -0.006 0.000 0.903 147 L CB -0.167 41.895 42.059 0.006 0.000 1.160 147 L HN 1.060 nan 8.230 nan 0.000 0.496 148 G N 2.457 111.224 108.800 -0.055 0.000 2.205 148 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.261 148 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.261 148 G C 0.520 175.339 174.900 -0.135 0.000 0.980 148 G CA 0.443 45.498 45.100 -0.074 0.000 0.632 148 G HN 1.426 nan 8.290 nan 0.000 0.533 149 A N -0.787 121.920 122.820 -0.189 0.000 2.272 149 A HA 0.836 5.156 4.320 -0.000 0.000 0.275 149 A C 0.527 177.788 177.584 -0.539 0.000 1.096 149 A CA 1.078 52.898 52.037 -0.363 0.000 0.822 149 A CB 1.028 19.765 19.000 -0.439 0.000 1.088 149 A HN 1.504 nan 8.150 nan 0.000 0.495 150 T N -0.860 113.258 114.554 -0.726 0.000 2.952 150 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 150 T C -1.087 173.107 174.700 -0.843 0.000 1.064 150 T CA -0.352 61.350 62.100 -0.664 0.000 1.008 150 T CB 0.298 68.984 68.868 -0.303 0.000 1.078 150 T HN 0.436 nan 8.240 nan 0.000 0.459 151 F N 2.176 121.970 119.950 -0.261 0.000 2.735 151 F HA 0.407 4.933 4.527 -0.000 0.000 0.308 151 F C 1.393 177.152 175.800 -0.068 0.000 1.112 151 F CA -0.760 57.139 58.000 -0.168 0.000 1.235 151 F CB 0.416 39.307 39.000 -0.182 0.000 1.027 151 F HN 0.530 nan 8.300 nan 0.000 0.528 152 S N 1.030 116.772 115.700 0.070 0.000 2.702 152 S HA 0.263 4.733 4.470 -0.000 0.000 0.314 152 S C 1.450 176.122 174.600 0.119 0.000 1.244 152 S CA 1.253 59.526 58.200 0.122 0.000 1.058 152 S CB 0.026 63.281 63.200 0.093 0.000 0.783 152 S HN 1.055 nan 8.310 nan 0.000 0.503 153 G N 3.483 112.380 108.800 0.162 0.000 2.184 153 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 153 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 153 G C 0.356 175.319 174.900 0.105 0.000 0.975 153 G CA 0.371 45.542 45.100 0.118 0.000 0.642 153 G HN 0.929 nan 8.290 nan 0.000 0.536 154 S N -0.109 115.668 115.700 0.129 0.000 2.624 154 S HA 0.481 4.951 4.470 -0.000 0.000 0.263 154 S C -0.130 174.543 174.600 0.120 0.000 1.287 154 S CA 0.232 58.502 58.200 0.117 0.000 0.990 154 S CB 1.319 64.605 63.200 0.143 0.000 0.950 154 S HN 0.439 nan 8.310 nan 0.000 0.561 155 D N 1.140 121.627 120.400 0.146 0.000 2.461 155 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 155 D C -0.675 175.783 176.300 0.262 0.000 1.094 155 D CA -0.436 53.678 54.000 0.189 0.000 0.868 155 D CB 0.467 41.403 40.800 0.227 0.000 1.062 155 D HN 0.130 nan 8.370 nan 0.000 0.530 156 L N 2.463 123.805 121.223 0.200 0.000 2.965 156 L HA 0.235 4.575 4.340 -0.000 0.000 0.254 156 L C 0.634 177.679 176.870 0.292 0.000 1.220 156 L CA -0.447 54.547 54.840 0.256 0.000 1.023 156 L CB -0.641 41.509 42.059 0.151 0.000 1.355 156 L HN 0.274 nan 8.230 nan 0.000 0.545 157 S N 0.041 115.885 115.700 0.240 0.000 2.558 157 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 157 S C 1.344 176.078 174.600 0.223 0.000 1.292 157 S CA 0.126 58.428 58.200 0.171 0.000 1.063 157 S CB 0.300 63.539 63.200 0.066 0.000 0.831 157 S HN 0.708 nan 8.310 nan 0.000 0.499 158 G N 1.843 110.753 108.800 0.184 0.000 2.225 158 G HA2 0.034 3.994 3.960 -0.000 0.000 0.264 158 G HA3 0.034 3.994 3.960 -0.000 0.000 0.264 158 G C 0.276 175.285 174.900 0.182 0.000 1.060 158 G CA -0.220 44.981 45.100 0.169 0.000 0.833 158 G HN 1.341 nan 8.290 nan 0.000 0.498 159 G N -0.988 107.956 108.800 0.240 0.000 2.471 159 G HA2 0.661 4.621 3.960 -0.000 0.000 0.332 159 G HA3 0.661 4.621 3.960 -0.000 0.000 0.332 159 G C -0.401 174.476 174.900 -0.039 0.000 1.176 159 G CA -0.706 44.447 45.100 0.088 0.000 0.949 159 G HN 0.347 nan 8.290 nan 0.000 0.488 160 E N 0.151 120.209 120.200 -0.237 0.000 2.109 160 E HA 0.314 4.664 4.350 -0.000 0.000 0.278 160 E C -1.184 175.189 176.600 -0.378 0.000 0.954 160 E CA -0.267 56.044 56.400 -0.148 0.000 0.779 160 E CB 1.511 31.163 29.700 -0.080 0.000 1.093 160 E HN 0.365 nan 8.360 nan 0.000 0.401 161 F N 1.464 121.381 119.950 -0.056 0.000 2.831 161 F HA 0.185 4.712 4.527 -0.000 0.000 0.355 161 F C 1.394 177.219 175.800 0.041 0.000 1.341 161 F CA -0.155 57.706 58.000 -0.231 0.000 1.201 161 F CB 0.833 39.551 39.000 -0.470 0.000 1.058 161 F HN 0.345 nan 8.300 nan 0.000 0.514 162 S N -0.573 115.228 115.700 0.169 0.000 2.387 162 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 162 S C 1.348 176.052 174.600 0.174 0.000 1.026 162 S CA 1.226 59.528 58.200 0.170 0.000 0.972 162 S CB -0.016 63.249 63.200 0.108 0.000 0.814 162 S HN 0.314 nan 8.310 nan 0.000 0.477 163 T N 1.616 116.263 114.554 0.155 0.000 3.416 163 T HA 0.408 4.758 4.350 -0.000 0.000 0.245 163 T C -0.967 173.824 174.700 0.151 0.000 1.081 163 T CA -0.255 61.925 62.100 0.132 0.000 1.190 163 T CB -0.272 68.649 68.868 0.088 0.000 1.068 163 T HN 0.186 nan 8.240 nan 0.000 0.580 164 F N 2.035 121.966 119.950 -0.030 0.000 2.520 164 F HA 0.532 5.059 4.527 -0.000 0.000 0.322 164 F C -0.676 174.995 175.800 -0.215 0.000 1.103 164 F CA -1.356 56.545 58.000 -0.163 0.000 0.926 164 F CB 1.529 40.357 39.000 -0.287 0.000 1.154 164 F HN -0.022 nan 8.300 nan 0.000 0.453 165 D N 4.912 124.912 120.400 -0.668 0.000 2.500 165 D HA 0.089 4.729 4.640 -0.000 0.000 0.219 165 D C 0.260 176.343 176.300 -0.361 0.000 1.137 165 D CA -0.266 53.522 54.000 -0.353 0.000 0.946 165 D CB 0.049 40.719 40.800 -0.216 0.000 1.022 165 D HN 0.577 nan 8.370 nan 0.000 0.518 166 W N 2.049 123.272 121.300 -0.128 0.000 2.538 166 W HA -0.004 4.655 4.660 -0.000 0.000 0.254 166 W C 2.214 178.781 176.519 0.080 0.000 1.249 166 W CA -0.024 57.242 57.345 -0.133 0.000 1.253 166 W CB 0.030 29.353 29.460 -0.229 0.000 1.130 166 W HN 0.336 nan 8.180 nan 0.000 0.618 167 R N -0.100 120.534 120.500 0.223 0.000 2.210 167 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 167 R C 2.163 178.553 176.300 0.150 0.000 1.010 167 R CA 0.883 57.090 56.100 0.179 0.000 1.008 167 R CB -0.196 30.166 30.300 0.104 0.000 0.923 167 R HN 0.070 nan 8.270 nan 0.000 0.469 168 A N -0.078 122.809 122.820 0.111 0.000 2.072 168 A HA 0.346 4.666 4.320 -0.000 0.000 0.216 168 A C 0.738 178.333 177.584 0.019 0.000 1.156 168 A CA 0.948 53.007 52.037 0.036 0.000 0.701 168 A CB 0.111 19.091 19.000 -0.034 0.000 0.816 168 A HN 0.333 nan 8.150 nan 0.000 0.458 169 A N -0.678 122.176 122.820 0.056 0.000 2.530 169 A HA 0.586 4.905 4.320 -0.000 0.000 0.288 169 A C -0.763 176.628 177.584 -0.322 0.000 1.172 169 A CA -0.689 51.227 52.037 -0.202 0.000 0.733 169 A CB 0.525 19.321 19.000 -0.340 0.000 1.320 169 A HN 0.107 nan 8.150 nan 0.000 0.419 170 N N 0.203 118.659 118.700 -0.407 0.000 2.408 170 N HA 0.363 5.102 4.740 -0.000 0.000 0.257 170 N C -1.119 174.185 175.510 -0.342 0.000 1.064 170 N CA -0.113 52.793 53.050 -0.240 0.000 0.952 170 N CB -0.051 38.355 38.487 -0.135 0.000 1.093 170 N HN 0.436 nan 8.380 nan 0.000 0.490 171 F N 0.221 120.273 119.950 0.171 0.000 2.698 171 F HA 0.121 4.648 4.527 -0.000 0.000 0.304 171 F C 1.209 177.071 175.800 0.104 0.000 1.108 171 F CA -0.603 57.501 58.000 0.174 0.000 1.263 171 F CB -0.053 39.058 39.000 0.186 0.000 1.013 171 F HN 0.295 nan 8.300 nan 0.000 0.532 172 T N -2.536 112.149 114.554 0.219 0.000 2.853 172 T HA 0.129 4.478 4.350 -0.000 0.000 0.298 172 T C 0.184 175.033 174.700 0.248 0.000 0.978 172 T CA 0.291 62.477 62.100 0.144 0.000 1.152 172 T CB 0.107 69.069 68.868 0.156 0.000 0.914 172 T HN 0.603 nan 8.240 nan 0.000 0.539 173 H N -1.113 117.993 119.070 0.060 0.000 3.257 173 H HA -0.146 4.410 4.556 -0.000 0.000 0.222 173 H C 0.372 175.732 175.328 0.053 0.000 1.143 173 H CA 0.543 56.616 56.048 0.043 0.000 1.152 173 H CB -2.564 27.221 29.762 0.038 0.000 1.188 173 H HN 0.834 nan 8.280 nan 0.000 0.315 174 C N 1.120 120.513 119.300 0.154 0.000 2.604 174 C HA 0.287 4.747 4.460 -0.000 0.000 0.396 174 C C 1.062 176.085 174.990 0.054 0.000 1.282 174 C CA -0.478 58.612 59.018 0.121 0.000 2.292 174 C CB 0.753 28.582 27.740 0.149 0.000 2.633 174 C HN 0.475 nan 8.230 nan 0.000 0.620 175 D N 1.437 121.868 120.400 0.052 0.000 2.373 175 D HA 0.307 4.946 4.640 -0.000 0.000 0.227 175 D C 0.128 176.434 176.300 0.011 0.000 1.091 175 D CA -0.156 53.857 54.000 0.022 0.000 0.840 175 D CB 0.618 41.438 40.800 0.034 0.000 1.060 175 D HN 0.530 nan 8.370 nan 0.000 0.502 176 L N 2.942 124.139 121.223 -0.042 0.000 2.728 176 L HA 0.102 4.442 4.340 -0.000 0.000 0.238 176 L C 1.028 177.879 176.870 -0.032 0.000 1.143 176 L CA -0.281 54.516 54.840 -0.072 0.000 0.937 176 L CB -0.024 41.904 42.059 -0.219 0.000 1.225 176 L HN 0.388 nan 8.230 nan 0.000 0.507 177 T N -2.184 112.361 114.554 -0.015 0.000 2.934 177 T HA -0.093 4.257 4.350 -0.000 0.000 0.321 177 T C 1.004 175.725 174.700 0.035 0.000 1.080 177 T CA 0.221 62.319 62.100 -0.003 0.000 1.132 177 T CB 0.440 69.304 68.868 -0.007 0.000 1.039 177 T HN 0.383 nan 8.240 nan 0.000 0.543 178 N N 0.312 119.040 118.700 0.048 0.000 2.741 178 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 178 N C -0.570 175.004 175.510 0.106 0.000 1.112 178 N CA 1.126 54.221 53.050 0.075 0.000 0.750 178 N CB -1.507 37.011 38.487 0.051 0.000 1.119 178 N HN 0.745 nan 8.380 nan 0.000 0.561 179 S N -0.087 115.682 115.700 0.115 0.000 2.651 179 S HA 0.327 4.796 4.470 -0.000 0.000 0.291 179 S C -0.270 174.431 174.600 0.169 0.000 1.141 179 S CA -0.739 57.572 58.200 0.186 0.000 1.027 179 S CB 1.888 65.255 63.200 0.278 0.000 1.043 179 S HN 0.188 nan 8.310 nan 0.000 0.530 180 E N 1.683 122.012 120.200 0.214 0.000 2.089 180 E HA 0.222 4.572 4.350 -0.000 0.000 0.284 180 E C -0.007 176.749 176.600 0.260 0.000 1.023 180 E CA -0.136 56.374 56.400 0.182 0.000 0.819 180 E CB 0.564 30.352 29.700 0.147 0.000 1.076 180 E HN 0.556 nan 8.360 nan 0.000 0.396 181 L N 3.145 124.452 121.223 0.140 0.000 2.529 181 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 181 L C 1.462 178.494 176.870 0.270 0.000 1.113 181 L CA 0.434 55.346 54.840 0.121 0.000 0.861 181 L CB -0.329 41.579 42.059 -0.251 0.000 1.012 181 L HN 0.795 nan 8.230 nan 0.000 0.461 182 G N 2.193 111.117 108.800 0.206 0.000 2.556 182 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.283 182 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.283 182 G C 0.167 175.147 174.900 0.134 0.000 1.177 182 G CA 0.443 45.670 45.100 0.212 0.000 0.978 182 G HN 0.540 nan 8.290 nan 0.000 0.554 183 D N 0.492 121.004 120.400 0.187 0.000 2.706 183 D HA 0.424 5.064 4.640 -0.000 0.000 0.236 183 D C 0.780 177.112 176.300 0.054 0.000 1.231 183 D CA -0.418 53.641 54.000 0.099 0.000 0.828 183 D CB 0.099 40.962 40.800 0.104 0.000 1.015 183 D HN 0.624 nan 8.370 nan 0.000 0.484 184 L N 0.714 121.869 121.223 -0.113 0.000 2.513 184 L HA 0.323 4.662 4.340 -0.000 0.000 0.272 184 L C -0.793 175.907 176.870 -0.283 0.000 1.187 184 L CA 0.420 54.991 54.840 -0.448 0.000 0.895 184 L CB 0.534 41.873 42.059 -1.200 0.000 1.147 184 L HN -0.070 nan 8.230 nan 0.000 0.483 185 D N 3.856 124.142 120.400 -0.190 0.000 2.492 185 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 185 D C 1.030 177.244 176.300 -0.143 0.000 1.101 185 D CA -0.252 53.663 54.000 -0.141 0.000 0.840 185 D CB 0.990 41.747 40.800 -0.071 0.000 1.209 185 D HN 0.573 nan 8.370 nan 0.000 0.524 186 I N 0.518 120.994 120.570 -0.157 0.000 3.555 186 I HA 0.099 4.269 4.170 -0.000 0.000 0.304 186 I C 1.127 177.190 176.117 -0.089 0.000 1.246 186 I CA 0.291 61.507 61.300 -0.140 0.000 1.220 186 I CB 0.048 37.957 38.000 -0.151 0.000 1.001 186 I HN 0.141 nan 8.210 nan 0.000 0.513 187 R N 1.445 121.903 120.500 -0.070 0.000 2.087 187 R HA 0.176 4.516 4.340 -0.000 0.000 0.216 187 R C 1.791 178.074 176.300 -0.029 0.000 1.114 187 R CA 0.966 57.039 56.100 -0.045 0.000 1.002 187 R CB -0.006 30.272 30.300 -0.037 0.000 0.903 187 R HN 0.510 nan 8.270 nan 0.000 0.445 188 G N 0.399 109.187 108.800 -0.021 0.000 3.936 188 G HA2 0.330 4.290 3.960 -0.000 0.000 0.296 188 G HA3 0.330 4.290 3.960 -0.000 0.000 0.296 188 G C -0.715 174.196 174.900 0.018 0.000 1.121 188 G CA -0.059 45.041 45.100 0.002 0.000 0.899 188 G HN -0.040 nan 8.290 nan 0.000 0.542 189 V N 0.666 120.580 119.914 0.001 0.000 2.532 189 V HA 0.185 4.305 4.120 -0.000 0.000 0.294 189 V C -1.156 174.944 176.094 0.010 0.000 1.036 189 V CA -1.244 61.072 62.300 0.027 0.000 0.876 189 V CB 1.953 33.778 31.823 0.003 0.000 1.012 189 V HN 0.249 nan 8.190 nan 0.000 0.432 190 D N 4.623 125.051 120.400 0.046 0.000 2.412 190 D HA 0.168 4.808 4.640 -0.000 0.000 0.257 190 D C 0.151 176.465 176.300 0.022 0.000 1.217 190 D CA 0.441 54.458 54.000 0.028 0.000 0.897 190 D CB 1.057 41.885 40.800 0.048 0.000 1.132 190 D HN 0.499 nan 8.370 nan 0.000 0.493 191 L N 3.191 124.392 121.223 -0.036 0.000 3.218 191 L HA 0.141 4.481 4.340 -0.000 0.000 0.279 191 L C 0.270 177.073 176.870 -0.112 0.000 1.287 191 L CA -0.472 54.326 54.840 -0.070 0.000 1.024 191 L CB 0.331 42.316 42.059 -0.123 0.000 1.409 191 L HN 0.275 nan 8.230 nan 0.000 0.580 192 Q N 1.476 121.207 119.800 -0.115 0.000 2.242 192 Q HA 0.262 4.602 4.340 -0.000 0.000 0.284 192 Q C 1.271 177.028 176.000 -0.405 0.000 1.130 192 Q CA 1.355 57.047 55.803 -0.185 0.000 0.940 192 Q CB 0.288 28.951 28.738 -0.125 0.000 1.146 192 Q HN 0.476 nan 8.270 nan 0.000 0.388 193 G N 2.333 110.922 108.800 -0.351 0.000 2.217 193 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.246 193 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.246 193 G C 0.079 174.841 174.900 -0.229 0.000 0.990 193 G CA -0.065 44.774 45.100 -0.433 0.000 0.627 193 G HN 0.686 nan 8.290 nan 0.000 0.522 194 V N 1.128 120.934 119.914 -0.181 0.000 3.032 194 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 194 V C 0.779 176.819 176.094 -0.090 0.000 1.097 194 V CA 1.244 63.483 62.300 -0.101 0.000 1.191 194 V CB 1.529 33.284 31.823 -0.113 0.000 0.964 194 V HN 0.635 nan 8.190 nan 0.000 0.494 195 K N 4.266 124.624 120.400 -0.070 0.000 2.450 195 K HA 0.677 4.996 4.320 -0.000 0.000 0.257 195 K C -1.411 175.142 176.600 -0.078 0.000 0.953 195 K CA -0.559 55.691 56.287 -0.062 0.000 0.844 195 K CB 1.032 33.513 32.500 -0.031 0.000 1.103 195 K HN 0.597 nan 8.250 nan 0.000 0.429 196 L N 2.244 123.416 121.223 -0.086 0.000 2.286 196 L HA 0.520 4.860 4.340 -0.000 0.000 0.265 196 L C -0.455 176.379 176.870 -0.059 0.000 1.012 196 L CA -1.246 53.538 54.840 -0.094 0.000 0.818 196 L CB 1.792 43.771 42.059 -0.133 0.000 1.337 196 L HN 0.818 nan 8.230 nan 0.000 0.438 197 D N -1.574 118.800 120.400 -0.042 0.000 2.277 197 D HA 0.163 4.803 4.640 -0.000 0.000 0.250 197 D C 0.475 176.771 176.300 -0.007 0.000 1.032 197 D CA -0.601 53.393 54.000 -0.009 0.000 0.947 197 D CB 0.677 41.493 40.800 0.027 0.000 1.159 197 D HN 0.292 nan 8.370 nan 0.000 0.460 198 N N 0.238 118.945 118.700 0.012 0.000 2.069 198 N HA -0.283 4.457 4.740 -0.000 0.000 0.196 198 N C 1.377 176.910 175.510 0.038 0.000 1.024 198 N CA 1.392 54.451 53.050 0.015 0.000 0.869 198 N CB -0.622 37.881 38.487 0.027 0.000 1.035 198 N HN 0.584 nan 8.380 nan 0.000 0.434 199 Y N 2.048 122.322 120.300 -0.043 0.000 2.097 199 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 199 Y C 2.413 178.281 175.900 -0.052 0.000 1.152 199 Y CA 1.835 59.911 58.100 -0.040 0.000 1.136 199 Y CB -0.590 37.851 38.460 -0.031 0.000 0.975 199 Y HN 0.185 nan 8.280 nan 0.000 0.498 200 Q N -0.316 119.327 119.800 -0.261 0.000 2.124 200 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 200 Q C 2.519 178.338 176.000 -0.301 0.000 0.977 200 Q CA 1.274 56.860 55.803 -0.362 0.000 0.850 200 Q CB -0.387 28.225 28.738 -0.210 0.000 0.901 200 Q HN 0.600 nan 8.270 nan 0.000 0.429 201 A N 0.996 123.696 122.820 -0.200 0.000 1.865 201 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 201 A C 2.284 179.767 177.584 -0.168 0.000 1.191 201 A CA 1.809 53.748 52.037 -0.163 0.000 0.623 201 A CB -0.828 18.107 19.000 -0.108 0.000 0.826 201 A HN 0.310 nan 8.150 nan 0.000 0.444 202 S N 0.127 115.733 115.700 -0.156 0.000 2.412 202 S HA -0.281 4.189 4.470 -0.000 0.000 0.246 202 S C 1.813 176.306 174.600 -0.179 0.000 1.073 202 S CA 1.970 60.087 58.200 -0.138 0.000 1.186 202 S CB -0.808 62.324 63.200 -0.114 0.000 1.084 202 S HN 0.482 nan 8.310 nan 0.000 0.434 203 L N 0.746 121.797 121.223 -0.287 0.000 2.131 203 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 203 L C 2.288 179.043 176.870 -0.192 0.000 1.092 203 L CA 0.877 55.565 54.840 -0.253 0.000 0.759 203 L CB -0.504 41.344 42.059 -0.352 0.000 0.903 203 L HN 0.294 nan 8.230 nan 0.000 0.435 204 L N -1.494 119.606 121.223 -0.205 0.000 2.027 204 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 204 L C 2.724 179.513 176.870 -0.134 0.000 1.074 204 L CA 0.936 55.668 54.840 -0.180 0.000 0.745 204 L CB -0.463 41.471 42.059 -0.207 0.000 0.898 204 L HN 0.259 nan 8.230 nan 0.000 0.433 205 M N -0.347 119.181 119.600 -0.119 0.000 2.080 205 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 205 M C 2.181 178.436 176.300 -0.076 0.000 1.068 205 M CA 1.759 57.005 55.300 -0.089 0.000 1.109 205 M CB -1.045 31.509 32.600 -0.077 0.000 1.342 205 M HN 0.308 nan 8.290 nan 0.000 0.405 206 E N 0.552 120.704 120.200 -0.080 0.000 2.049 206 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 206 E C 1.967 178.531 176.600 -0.060 0.000 1.007 206 E CA 1.417 57.779 56.400 -0.064 0.000 0.809 206 E CB -0.018 29.641 29.700 -0.069 0.000 0.749 206 E HN 0.403 nan 8.360 nan 0.000 0.450 207 R N -0.145 120.310 120.500 -0.075 0.000 2.371 207 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 207 R C 1.922 178.189 176.300 -0.056 0.000 1.132 207 R CA 0.502 56.563 56.100 -0.066 0.000 1.027 207 R CB -0.089 30.162 30.300 -0.083 0.000 0.848 207 R HN 0.311 nan 8.270 nan 0.000 0.479 208 L N -1.771 119.419 121.223 -0.056 0.000 2.554 208 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 208 L C 1.406 178.255 176.870 -0.036 0.000 1.104 208 L CA 0.510 55.322 54.840 -0.047 0.000 0.866 208 L CB 0.536 42.563 42.059 -0.053 0.000 1.047 208 L HN 0.442 nan 8.230 nan 0.000 0.468 209 G N 0.368 109.147 108.800 -0.034 0.000 2.238 209 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 209 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 209 G C 0.356 175.240 174.900 -0.027 0.000 0.996 209 G CA -0.401 44.684 45.100 -0.027 0.000 0.632 209 G HN 0.156 nan 8.290 nan 0.000 0.503 210 I N 2.127 122.678 120.570 -0.032 0.000 2.618 210 I HA 0.423 4.593 4.170 -0.000 0.000 0.284 210 I C 0.897 176.997 176.117 -0.029 0.000 1.146 210 I CA 0.437 61.719 61.300 -0.031 0.000 1.425 210 I CB 1.304 39.282 38.000 -0.037 0.000 1.383 210 I HN 0.330 nan 8.210 nan 0.000 0.562 211 A N 7.301 130.107 122.820 -0.023 0.000 2.273 211 A HA 0.611 4.931 4.320 -0.000 0.000 0.320 211 A C -0.151 177.422 177.584 -0.019 0.000 1.358 211 A CA -0.474 51.551 52.037 -0.019 0.000 0.910 211 A CB 0.497 19.488 19.000 -0.015 0.000 1.159 211 A HN 0.486 nan 8.150 nan 0.000 0.526 212 V N 0.000 119.902 119.914 -0.020 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 212 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 212 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556