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 1j6o_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHXVDTHA HLHFHQFDDD RNAVISSFEE NNIEFVVNVG VNLEDSKKSL DATA SEQUENCE DLSKTSDRIF CSVGVHPHDA KEVPEDFIEH LEKFAKDEKV VAIGETGLDF DATA SEQUENCE FRNISPAEVQ KRVFVEQIEL AGKLNLPLVV HIRDAYSEAY EILRTESLPE DATA SEQUENCE KRGVIHAFSS DYEWAKKFID LGFLLGIGGP VTYPKNEALR EVVKRVGLEY DATA SEQUENCE IVLETDCPFL PPQPFRGKRN EPKYLKYVVE TISQVLGVPE AKVDEATTEN DATA SEQUENCE ARRIFLEVKE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.230 175.328 -0.164 0.000 0.993 -4 H CA 0.000 55.918 56.048 -0.216 0.000 1.023 -4 H CB 0.000 29.574 29.762 -0.313 0.000 1.292 -3 H N 2.576 121.632 119.070 -0.025 0.000 2.790 -3 H HA 0.123 4.678 4.556 -0.001 0.000 0.358 -3 H C -0.011 175.327 175.328 0.016 0.000 1.103 -3 H CA 0.135 56.111 56.048 -0.120 0.000 1.426 -3 H CB 0.657 30.135 29.762 -0.474 0.000 1.424 -3 H HN 0.166 nan 8.280 nan 0.000 0.599 -2 H N 2.237 121.351 119.070 0.073 0.000 2.820 -2 H HA 0.154 4.710 4.556 -0.001 0.000 0.248 -2 H C 0.003 175.429 175.328 0.163 0.000 1.714 -2 H CA -0.182 55.910 56.048 0.072 0.000 1.334 -2 H CB -0.825 28.980 29.762 0.072 0.000 1.693 -2 H HN 0.613 nan 8.280 nan 0.000 0.548 2 D N 2.897 123.024 120.400 -0.455 0.000 2.396 2 D HA 0.331 4.970 4.640 -0.001 0.000 0.225 2 D C 1.205 177.315 176.300 -0.316 0.000 1.121 2 D CA 0.349 54.163 54.000 -0.309 0.000 0.853 2 D CB 1.899 42.510 40.800 -0.316 0.000 1.043 2 D HN 0.782 nan 8.370 nan 0.000 0.500 3 T N 0.745 115.178 114.554 -0.201 0.000 3.194 3 T HA 0.041 4.390 4.350 -0.001 0.000 0.251 3 T C 0.485 175.111 174.700 -0.123 0.000 1.132 3 T CA 0.172 62.151 62.100 -0.201 0.000 1.028 3 T CB -0.278 68.608 68.868 0.031 0.000 0.976 3 T HN 0.459 nan 8.240 nan 0.000 0.535 4 H N 0.119 119.059 119.070 -0.217 0.000 3.093 4 H HA 0.607 5.162 4.556 -0.001 0.000 0.311 4 H C -0.838 174.274 175.328 -0.359 0.000 1.294 4 H CA -0.273 55.615 56.048 -0.266 0.000 1.628 4 H CB 0.456 30.121 29.762 -0.162 0.000 1.874 4 H HN 0.410 nan 8.280 nan 0.000 0.574 5 A N 2.600 125.124 122.820 -0.492 0.000 2.386 5 A HA 0.583 4.903 4.320 -0.001 0.000 0.308 5 A C -0.966 176.179 177.584 -0.733 0.000 1.128 5 A CA -0.730 51.014 52.037 -0.488 0.000 0.789 5 A CB 1.275 20.075 19.000 -0.333 0.000 1.325 5 A HN 0.789 nan 8.150 nan 0.000 0.437 6 H N 2.551 121.365 119.070 -0.427 0.000 2.511 6 H HA 0.239 4.795 4.556 -0.001 0.000 0.228 6 H C 0.165 175.130 175.328 -0.606 0.000 1.424 6 H CA -0.118 55.479 56.048 -0.752 0.000 1.321 6 H CB 0.361 29.032 29.762 -1.819 0.000 1.720 6 H HN 0.531 nan 8.280 nan 0.000 0.512 7 L N 0.638 121.684 121.223 -0.296 0.000 2.362 7 L HA -0.143 4.196 4.340 -0.001 0.000 0.219 7 L C 2.418 179.230 176.870 -0.097 0.000 1.134 7 L CA 0.885 55.439 54.840 -0.478 0.000 0.807 7 L CB -0.230 41.564 42.059 -0.442 0.000 0.927 7 L HN 0.503 nan 8.230 nan 0.000 0.447 8 H N -2.197 116.864 119.070 -0.016 0.000 2.539 8 H HA 0.089 4.645 4.556 -0.001 0.000 0.267 8 H C 0.575 176.118 175.328 0.359 0.000 0.982 8 H CA -0.588 55.542 56.048 0.137 0.000 1.146 8 H CB -0.386 29.438 29.762 0.104 0.000 1.382 8 H HN 0.016 nan 8.280 nan 0.000 0.577 9 F N 2.914 122.691 119.950 -0.289 0.000 2.490 9 F HA 0.060 4.586 4.527 -0.001 0.000 0.336 9 F C 2.143 177.914 175.800 -0.048 0.000 1.178 9 F CA -0.357 57.517 58.000 -0.210 0.000 1.301 9 F CB 0.515 39.354 39.000 -0.268 0.000 1.175 9 F HN 0.332 nan 8.300 nan 0.000 0.593 10 H N -0.418 118.699 119.070 0.079 0.000 2.489 10 H HA -0.130 4.426 4.556 -0.001 0.000 0.295 10 H C 1.256 176.582 175.328 -0.004 0.000 1.082 10 H CA 1.813 57.879 56.048 0.030 0.000 1.295 10 H CB -0.303 29.442 29.762 -0.029 0.000 1.380 10 H HN 0.558 nan 8.280 nan 0.000 0.548 11 Q N -0.460 119.045 119.800 -0.492 0.000 2.437 11 Q HA 0.031 4.371 4.340 -0.001 0.000 0.210 11 Q C 0.380 176.078 176.000 -0.504 0.000 0.972 11 Q CA 0.950 56.458 55.803 -0.493 0.000 0.903 11 Q CB -0.046 28.317 28.738 -0.626 0.000 0.967 11 Q HN 0.589 nan 8.270 nan 0.000 0.486 12 F N -0.694 119.222 119.950 -0.056 0.000 2.661 12 F HA 0.164 4.690 4.527 -0.001 0.000 0.306 12 F C 0.888 176.682 175.800 -0.010 0.000 1.094 12 F CA -0.362 57.614 58.000 -0.040 0.000 1.254 12 F CB 0.533 39.502 39.000 -0.052 0.000 1.040 12 F HN -0.039 nan 8.300 nan 0.000 0.562 13 D N 0.580 121.058 120.400 0.131 0.000 2.182 13 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 13 D C 1.544 177.886 176.300 0.071 0.000 0.986 13 D CA 1.484 55.548 54.000 0.107 0.000 0.847 13 D CB -0.051 40.809 40.800 0.099 0.000 0.942 13 D HN 0.277 nan 8.370 nan 0.000 0.467 14 D N 0.106 120.537 120.400 0.051 0.000 2.333 14 D HA -0.060 4.580 4.640 -0.001 0.000 0.208 14 D C 0.644 176.963 176.300 0.032 0.000 0.984 14 D CA 0.740 54.760 54.000 0.033 0.000 0.873 14 D CB 0.245 41.055 40.800 0.017 0.000 0.935 14 D HN 0.407 nan 8.370 nan 0.000 0.521 15 D N -0.613 119.820 120.400 0.055 0.000 2.651 15 D HA -0.012 4.628 4.640 -0.001 0.000 0.280 15 D C 1.352 177.681 176.300 0.049 0.000 1.496 15 D CA -0.327 53.699 54.000 0.043 0.000 0.792 15 D CB -0.389 40.432 40.800 0.035 0.000 1.144 15 D HN -0.064 nan 8.370 nan 0.000 0.470 16 R N 1.059 121.601 120.500 0.069 0.000 2.096 16 R HA -0.171 4.169 4.340 -0.001 0.000 0.240 16 R C 1.114 177.346 176.300 -0.112 0.000 1.139 16 R CA 1.827 57.927 56.100 0.000 0.000 0.952 16 R CB -0.079 30.234 30.300 0.022 0.000 0.854 16 R HN 0.020 nan 8.270 nan 0.000 0.436 17 N N 0.545 119.193 118.700 -0.086 0.000 2.069 17 N HA -0.172 4.568 4.740 -0.001 0.000 0.191 17 N C 1.608 177.024 175.510 -0.156 0.000 1.031 17 N CA 1.725 54.701 53.050 -0.123 0.000 0.852 17 N CB -0.535 37.904 38.487 -0.080 0.000 1.018 17 N HN 0.363 nan 8.380 nan 0.000 0.423 18 A N 0.629 123.382 122.820 -0.111 0.000 1.898 18 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 18 A C 2.515 179.999 177.584 -0.167 0.000 1.181 18 A CA 1.195 53.166 52.037 -0.111 0.000 0.620 18 A CB -0.745 18.220 19.000 -0.058 0.000 0.819 18 A HN 0.109 nan 8.150 nan 0.000 0.442 19 V N 0.104 119.911 119.914 -0.178 0.000 2.295 19 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 19 V C 2.414 178.143 176.094 -0.608 0.000 1.049 19 V CA 2.103 64.262 62.300 -0.235 0.000 1.024 19 V CB -0.599 31.141 31.823 -0.137 0.000 0.648 19 V HN 0.573 nan 8.190 nan 0.000 0.447 20 I N 0.814 120.929 120.570 -0.757 0.000 2.286 20 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 20 I C 2.594 178.167 176.117 -0.906 0.000 1.104 20 I CA 1.677 62.195 61.300 -1.302 0.000 1.397 20 I CB -0.444 37.124 38.000 -0.719 0.000 1.072 20 I HN 0.454 nan 8.210 nan 0.000 0.417 21 S N 0.058 115.482 115.700 -0.460 0.000 2.474 21 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 21 S C 1.769 176.249 174.600 -0.200 0.000 0.997 21 S CA 1.006 59.045 58.200 -0.268 0.000 0.949 21 S CB -0.584 62.515 63.200 -0.169 0.000 0.766 21 S HN 0.513 nan 8.310 nan 0.000 0.517 22 S N -0.218 115.348 115.700 -0.223 0.000 2.577 22 S HA 0.320 4.790 4.470 -0.001 0.000 0.219 22 S C 1.016 175.652 174.600 0.061 0.000 0.962 22 S CA -0.556 57.600 58.200 -0.073 0.000 0.921 22 S CB -0.718 62.451 63.200 -0.051 0.000 0.789 22 S HN 0.293 nan 8.310 nan 0.000 0.497 23 F N 2.797 122.694 119.950 -0.088 0.000 2.095 23 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 23 F C 2.543 178.284 175.800 -0.099 0.000 1.104 23 F CA 1.068 59.008 58.000 -0.100 0.000 1.232 23 F CB -1.130 37.808 39.000 -0.103 0.000 0.987 23 F HN 0.395 nan 8.300 nan 0.000 0.475 24 E N 0.372 120.642 120.200 0.115 0.000 2.038 24 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 24 E C 1.975 178.573 176.600 -0.005 0.000 1.000 24 E CA 1.804 58.210 56.400 0.010 0.000 0.803 24 E CB -0.103 29.596 29.700 -0.002 0.000 0.750 24 E HN 0.493 nan 8.360 nan 0.000 0.448 25 E N 0.079 120.285 120.200 0.011 0.000 2.209 25 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 25 E C 1.307 177.915 176.600 0.013 0.000 0.993 25 E CA 0.770 57.174 56.400 0.007 0.000 0.819 25 E CB -0.059 29.646 29.700 0.008 0.000 0.745 25 E HN 0.215 nan 8.360 nan 0.000 0.477 26 N N 0.620 119.336 118.700 0.027 0.000 2.268 26 N HA 0.047 4.786 4.740 -0.001 0.000 0.204 26 N C -0.668 174.836 175.510 -0.010 0.000 1.124 26 N CA 0.134 53.196 53.050 0.019 0.000 0.838 26 N CB 0.311 38.820 38.487 0.038 0.000 0.994 26 N HN 0.187 nan 8.380 nan 0.000 0.489 27 N N 0.038 118.720 118.700 -0.029 0.000 2.741 27 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 27 N C -1.035 174.393 175.510 -0.135 0.000 1.115 27 N CA 0.320 53.339 53.050 -0.052 0.000 0.724 27 N CB -0.668 37.854 38.487 0.058 0.000 1.090 27 N HN 0.186 nan 8.380 nan 0.000 0.558 28 I N 1.156 121.619 120.570 -0.178 0.000 2.297 28 I HA 0.057 4.227 4.170 -0.001 0.000 0.291 28 I C 1.649 177.596 176.117 -0.284 0.000 1.033 28 I CA 0.233 61.358 61.300 -0.291 0.000 1.253 28 I CB 1.110 38.806 38.000 -0.507 0.000 1.396 28 I HN 0.232 nan 8.210 nan 0.000 0.476 29 E N 6.690 126.728 120.200 -0.270 0.000 2.072 29 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 29 E C -0.350 176.318 176.600 0.113 0.000 0.985 29 E CA 1.231 57.553 56.400 -0.131 0.000 0.801 29 E CB 0.428 30.130 29.700 0.002 0.000 0.750 29 E HN 0.551 nan 8.360 nan 0.000 0.452 30 F N -2.165 117.710 119.950 -0.125 0.000 2.807 30 F HA 0.462 4.989 4.527 -0.001 0.000 0.316 30 F C -1.389 174.315 175.800 -0.159 0.000 1.162 30 F CA -1.276 56.695 58.000 -0.048 0.000 0.910 30 F CB 1.051 40.176 39.000 0.208 0.000 1.314 30 F HN -0.211 nan 8.300 nan 0.000 0.454 31 V N -0.313 119.633 119.914 0.054 0.000 3.007 31 V HA 0.891 5.010 4.120 -0.001 0.000 0.311 31 V C -1.774 174.347 176.094 0.046 0.000 1.120 31 V CA -1.057 61.131 62.300 -0.186 0.000 0.980 31 V CB 1.587 33.222 31.823 -0.312 0.000 1.033 31 V HN 0.963 nan 8.190 nan 0.000 0.429 32 V N 3.342 123.160 119.914 -0.160 0.000 2.328 32 V HA 0.437 4.556 4.120 -0.001 0.000 0.278 32 V C -0.004 175.935 176.094 -0.258 0.000 1.021 32 V CA -0.266 61.918 62.300 -0.193 0.000 0.838 32 V CB 0.826 32.330 31.823 -0.531 0.000 0.999 32 V HN 0.996 nan 8.190 nan 0.000 0.447 33 N N 3.827 122.414 118.700 -0.189 0.000 2.419 33 N HA 0.439 5.178 4.740 -0.001 0.000 0.264 33 N C -0.724 174.643 175.510 -0.238 0.000 1.031 33 N CA -0.172 52.741 53.050 -0.229 0.000 0.951 33 N CB 1.397 39.788 38.487 -0.160 0.000 1.101 33 N HN 0.438 nan 8.380 nan 0.000 0.488 34 V N 1.899 121.624 119.914 -0.314 0.000 2.427 34 V HA 0.622 4.742 4.120 -0.001 0.000 0.286 34 V C 1.125 177.276 176.094 0.096 0.000 1.034 34 V CA -0.900 61.274 62.300 -0.211 0.000 0.893 34 V CB 1.247 32.742 31.823 -0.547 0.000 0.982 34 V HN 0.701 nan 8.190 nan 0.000 0.452 35 G N 1.835 110.685 108.800 0.084 0.000 2.451 35 G HA2 0.493 4.452 3.960 -0.001 0.000 0.303 35 G HA3 0.493 4.452 3.960 -0.001 0.000 0.303 35 G C 0.538 175.602 174.900 0.273 0.000 1.166 35 G CA 0.102 45.319 45.100 0.195 0.000 0.884 35 G HN 1.083 nan 8.290 nan 0.000 0.514 36 V N -1.801 118.300 119.914 0.311 0.000 3.477 36 V HA 0.373 4.493 4.120 -0.001 0.000 0.297 36 V C 0.127 176.331 176.094 0.184 0.000 1.433 36 V CA 0.437 62.892 62.300 0.258 0.000 1.052 36 V CB -1.183 30.776 31.823 0.226 0.000 0.895 36 V HN 0.868 nan 8.190 nan 0.000 0.438 37 N N -2.249 116.552 118.700 0.169 0.000 3.261 37 N HA 0.355 5.095 4.740 -0.001 0.000 0.248 37 N C -0.178 175.418 175.510 0.143 0.000 1.498 37 N CA -0.637 52.486 53.050 0.122 0.000 0.884 37 N CB 0.566 39.095 38.487 0.070 0.000 1.428 37 N HN -0.181 nan 8.380 nan 0.000 0.517 38 L N 0.119 121.405 121.223 0.105 0.000 2.012 38 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 38 L C 1.911 178.867 176.870 0.143 0.000 1.073 38 L CA 1.993 56.897 54.840 0.107 0.000 0.748 38 L CB -1.356 40.646 42.059 -0.095 0.000 0.891 38 L HN 0.724 nan 8.230 nan 0.000 0.431 39 E N -0.812 119.443 120.200 0.092 0.000 2.072 39 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 39 E C 1.954 178.610 176.600 0.093 0.000 0.985 39 E CA 1.293 57.750 56.400 0.095 0.000 0.801 39 E CB -0.329 29.414 29.700 0.072 0.000 0.750 39 E HN 0.515 nan 8.360 nan 0.000 0.452 40 D N -0.531 119.941 120.400 0.119 0.000 2.144 40 D HA -0.069 4.571 4.640 -0.001 0.000 0.200 40 D C 1.626 177.978 176.300 0.087 0.000 0.978 40 D CA 1.188 55.303 54.000 0.192 0.000 0.833 40 D CB 0.053 41.013 40.800 0.268 0.000 0.961 40 D HN -0.021 nan 8.370 nan 0.000 0.470 41 S N -0.331 115.396 115.700 0.046 0.000 2.383 41 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 41 S C 1.738 176.097 174.600 -0.402 0.000 1.026 41 S CA 0.587 58.725 58.200 -0.104 0.000 0.981 41 S CB -0.204 63.037 63.200 0.069 0.000 0.818 41 S HN 0.178 nan 8.310 nan 0.000 0.472 42 K N 1.809 121.975 120.400 -0.390 0.000 2.057 42 K HA -0.024 4.296 4.320 -0.001 0.000 0.207 42 K C 1.778 178.214 176.600 -0.273 0.000 1.049 42 K CA 1.374 57.366 56.287 -0.492 0.000 0.931 42 K CB -0.232 32.199 32.500 -0.116 0.000 0.714 42 K HN 0.294 nan 8.250 nan 0.000 0.440 43 K N 0.090 120.402 120.400 -0.147 0.000 2.097 43 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 43 K C 2.299 178.752 176.600 -0.245 0.000 1.050 43 K CA 1.331 57.568 56.287 -0.084 0.000 0.938 43 K CB -0.191 32.376 32.500 0.111 0.000 0.718 43 K HN 0.062 nan 8.250 nan 0.000 0.442 44 S N 1.195 116.577 115.700 -0.530 0.000 2.356 44 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 44 S C 1.936 176.323 174.600 -0.356 0.000 1.032 44 S CA 0.936 58.722 58.200 -0.689 0.000 1.005 44 S CB -0.200 62.559 63.200 -0.736 0.000 0.867 44 S HN 0.231 nan 8.310 nan 0.000 0.449 45 L N 2.129 123.150 121.223 -0.337 0.000 2.046 45 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 45 L C 1.746 178.501 176.870 -0.192 0.000 1.077 45 L CA 2.217 56.900 54.840 -0.262 0.000 0.747 45 L CB -1.088 40.766 42.059 -0.343 0.000 0.896 45 L HN 0.199 nan 8.230 nan 0.000 0.432 46 D N -0.701 119.592 120.400 -0.179 0.000 2.144 46 D HA -0.186 4.454 4.640 -0.001 0.000 0.199 46 D C 2.147 178.385 176.300 -0.103 0.000 0.984 46 D CA 1.432 55.364 54.000 -0.114 0.000 0.834 46 D CB -0.178 40.574 40.800 -0.080 0.000 0.955 46 D HN 0.333 nan 8.370 nan 0.000 0.465 47 L N 0.883 122.037 121.223 -0.115 0.000 2.072 47 L HA -0.113 4.226 4.340 -0.001 0.000 0.205 47 L C 2.237 179.033 176.870 -0.123 0.000 1.079 47 L CA 1.709 56.491 54.840 -0.097 0.000 0.752 47 L CB -0.861 41.154 42.059 -0.073 0.000 0.906 47 L HN 0.032 nan 8.230 nan 0.000 0.436 48 S N -1.011 114.599 115.700 -0.150 0.000 2.399 48 S HA -0.245 4.225 4.470 -0.001 0.000 0.231 48 S C 1.953 176.446 174.600 -0.179 0.000 1.022 48 S CA 1.280 59.376 58.200 -0.174 0.000 0.983 48 S CB -0.669 62.423 63.200 -0.180 0.000 0.803 48 S HN 0.542 nan 8.310 nan 0.000 0.480 49 K N 1.194 121.510 120.400 -0.140 0.000 2.515 49 K HA 0.003 4.322 4.320 -0.001 0.000 0.196 49 K C 1.924 178.458 176.600 -0.110 0.000 1.038 49 K CA 1.307 57.522 56.287 -0.119 0.000 0.967 49 K CB -0.290 32.157 32.500 -0.087 0.000 0.780 49 K HN 0.774 nan 8.250 nan 0.000 0.483 50 T N -3.056 111.431 114.554 -0.112 0.000 3.107 50 T HA 0.070 4.420 4.350 -0.001 0.000 0.249 50 T C 0.534 175.166 174.700 -0.113 0.000 1.096 50 T CA -0.353 61.687 62.100 -0.099 0.000 1.012 50 T CB 0.404 69.219 68.868 -0.090 0.000 0.977 50 T HN -0.033 nan 8.240 nan 0.000 0.527 51 S N -0.238 115.379 115.700 -0.138 0.000 2.548 51 S HA 0.394 4.863 4.470 -0.001 0.000 0.276 51 S C -0.388 174.106 174.600 -0.178 0.000 1.129 51 S CA -0.648 57.471 58.200 -0.135 0.000 0.931 51 S CB 1.628 64.754 63.200 -0.122 0.000 1.068 51 S HN 0.044 nan 8.310 nan 0.000 0.480 52 D N 2.751 123.069 120.400 -0.138 0.000 2.310 52 D HA 0.041 4.681 4.640 -0.001 0.000 0.212 52 D C 1.316 177.498 176.300 -0.197 0.000 0.965 52 D CA 0.806 54.708 54.000 -0.164 0.000 0.879 52 D CB 0.119 40.877 40.800 -0.070 0.000 0.921 52 D HN 0.534 nan 8.370 nan 0.000 0.510 53 R N -0.260 120.186 120.500 -0.090 0.000 2.334 53 R HA 0.296 4.635 4.340 -0.001 0.000 0.216 53 R C 0.260 176.573 176.300 0.023 0.000 0.905 53 R CA 0.034 56.165 56.100 0.052 0.000 1.064 53 R CB 0.881 31.310 30.300 0.214 0.000 1.046 53 R HN 0.118 nan 8.270 nan 0.000 0.508 54 I N 0.890 121.319 120.570 -0.235 0.000 2.406 54 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 54 I C -0.627 175.167 176.117 -0.539 0.000 0.999 54 I CA -0.728 60.453 61.300 -0.198 0.000 1.124 54 I CB 1.329 39.261 38.000 -0.113 0.000 1.289 54 I HN -0.197 nan 8.210 nan 0.000 0.441 55 F N 4.394 124.329 119.950 -0.024 0.000 2.594 55 F HA 0.612 5.138 4.527 -0.001 0.000 0.335 55 F C 0.155 175.899 175.800 -0.093 0.000 1.058 55 F CA -0.622 57.341 58.000 -0.062 0.000 0.981 55 F CB 1.547 40.503 39.000 -0.073 0.000 1.289 55 F HN 0.354 nan 8.300 nan 0.000 0.490 56 C N 0.626 119.978 119.300 0.087 0.000 2.614 56 C HA 0.814 5.273 4.460 -0.001 0.000 0.320 56 C C -0.598 174.402 174.990 0.016 0.000 1.200 56 C CA -0.341 58.669 59.018 -0.014 0.000 1.700 56 C CB 1.077 28.777 27.740 -0.066 0.000 2.275 56 C HN 0.752 nan 8.230 nan 0.000 0.492 57 S N 2.453 118.138 115.700 -0.024 0.000 2.532 57 S HA 0.770 5.239 4.470 -0.001 0.000 0.299 57 S C -0.826 173.800 174.600 0.044 0.000 1.105 57 S CA -0.440 57.782 58.200 0.037 0.000 1.018 57 S CB 1.270 64.479 63.200 0.014 0.000 1.021 57 S HN 1.512 nan 8.310 nan 0.000 0.483 58 V N 2.067 122.050 119.914 0.114 0.000 2.628 58 V HA 1.095 5.214 4.120 -0.001 0.000 0.306 58 V C 0.337 176.560 176.094 0.214 0.000 1.045 58 V CA 0.082 62.480 62.300 0.163 0.000 0.905 58 V CB 0.850 32.832 31.823 0.265 0.000 0.997 58 V HN 1.213 nan 8.190 nan 0.000 0.436 59 G N 1.754 110.694 108.800 0.233 0.000 2.342 59 G HA2 0.535 4.494 3.960 -0.001 0.000 0.297 59 G HA3 0.535 4.494 3.960 -0.001 0.000 0.297 59 G C -1.884 173.159 174.900 0.238 0.000 1.313 59 G CA -0.115 45.137 45.100 0.254 0.000 0.830 59 G HN 1.279 nan 8.290 nan 0.000 0.506 60 V N 1.444 121.494 119.914 0.226 0.000 2.443 60 V HA 0.417 4.537 4.120 -0.001 0.000 0.293 60 V C 0.031 176.203 176.094 0.129 0.000 1.021 60 V CA -0.926 61.462 62.300 0.146 0.000 0.848 60 V CB 1.259 33.090 31.823 0.013 0.000 0.998 60 V HN 0.873 nan 8.190 nan 0.000 0.424 61 H N 8.246 127.322 119.070 0.010 0.000 2.771 61 H HA 0.156 4.711 4.556 -0.001 0.000 0.364 61 H C -1.566 173.711 175.328 -0.086 0.000 1.133 61 H CA -1.241 54.759 56.048 -0.080 0.000 1.423 61 H CB 2.153 31.837 29.762 -0.131 0.000 1.425 61 H HN 0.343 nan 8.280 nan 0.000 0.606 62 P HA -0.178 nan 4.420 nan 0.000 0.218 62 P C 0.951 178.394 177.300 0.237 0.000 1.148 62 P CA 1.332 64.430 63.100 -0.004 0.000 0.822 62 P CB 0.239 31.866 31.700 -0.121 0.000 0.784 63 H N 0.705 119.989 119.070 0.357 0.000 2.387 63 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 63 H C 0.928 176.292 175.328 0.060 0.000 1.090 63 H CA 1.362 57.504 56.048 0.157 0.000 1.332 63 H CB -1.177 28.605 29.762 0.033 0.000 1.386 63 H HN 0.263 nan 8.280 nan 0.000 0.516 64 D N -0.144 120.367 120.400 0.184 0.000 2.328 64 D HA 0.156 4.796 4.640 -0.001 0.000 0.226 64 D C 1.839 178.138 176.300 -0.001 0.000 1.066 64 D CA 0.549 54.587 54.000 0.063 0.000 0.861 64 D CB 0.095 40.919 40.800 0.040 0.000 0.912 64 D HN 0.298 nan 8.370 nan 0.000 0.521 65 A N 1.725 124.555 122.820 0.017 0.000 1.940 65 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 65 A C 2.015 179.564 177.584 -0.059 0.000 1.176 65 A CA 1.350 53.361 52.037 -0.044 0.000 0.631 65 A CB -0.451 18.562 19.000 0.020 0.000 0.814 65 A HN 0.361 nan 8.150 nan 0.000 0.446 66 K N -0.756 119.634 120.400 -0.018 0.000 2.486 66 K HA -0.008 4.312 4.320 -0.001 0.000 0.194 66 K C 0.469 177.050 176.600 -0.031 0.000 1.033 66 K CA 1.134 57.411 56.287 -0.017 0.000 1.004 66 K CB 0.097 32.595 32.500 -0.003 0.000 0.798 66 K HN 0.330 nan 8.250 nan 0.000 0.495 67 E N 1.594 121.765 120.200 -0.048 0.000 2.472 67 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 67 E C 0.719 177.274 176.600 -0.075 0.000 1.033 67 E CA 0.151 56.524 56.400 -0.046 0.000 0.886 67 E CB 0.423 30.104 29.700 -0.032 0.000 0.944 67 E HN 0.317 nan 8.360 nan 0.000 0.492 68 V N 0.989 120.808 119.914 -0.159 0.000 2.655 68 V HA 0.206 4.326 4.120 -0.001 0.000 0.300 68 V C -2.260 173.811 176.094 -0.037 0.000 1.044 68 V CA -1.571 60.594 62.300 -0.224 0.000 1.095 68 V CB -0.205 31.174 31.823 -0.740 0.000 0.952 68 V HN -0.160 nan 8.190 nan 0.000 0.485 69 P HA 0.439 nan 4.420 nan 0.000 0.274 69 P C 0.999 178.414 177.300 0.192 0.000 1.246 69 P CA 0.344 63.513 63.100 0.115 0.000 0.795 69 P CB 0.642 32.421 31.700 0.132 0.000 1.006 70 E N 0.153 120.440 120.200 0.145 0.000 2.160 70 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 70 E C 1.423 178.115 176.600 0.153 0.000 0.991 70 E CA 2.055 58.543 56.400 0.147 0.000 0.810 70 E CB -1.691 28.061 29.700 0.087 0.000 0.742 70 E HN 0.712 nan 8.360 nan 0.000 0.466 71 D N -0.444 120.039 120.400 0.138 0.000 2.491 71 D HA 0.404 5.043 4.640 -0.001 0.000 0.228 71 D C 1.264 177.630 176.300 0.109 0.000 1.183 71 D CA 0.213 54.261 54.000 0.081 0.000 0.827 71 D CB -1.251 39.577 40.800 0.046 0.000 0.989 71 D HN 0.609 nan 8.370 nan 0.000 0.494 72 F N -0.304 119.674 119.950 0.047 0.000 2.161 72 F HA -0.091 4.435 4.527 -0.001 0.000 0.300 72 F C 1.790 177.613 175.800 0.038 0.000 1.089 72 F CA 0.913 58.938 58.000 0.043 0.000 1.282 72 F CB -0.131 38.891 39.000 0.036 0.000 1.010 72 F HN 0.154 nan 8.300 nan 0.000 0.485 73 I N 1.275 121.338 120.570 -0.845 0.000 2.315 73 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 73 I C 2.387 178.346 176.117 -0.264 0.000 1.117 73 I CA 1.271 62.165 61.300 -0.675 0.000 1.404 73 I CB -1.256 36.365 38.000 -0.632 0.000 1.071 73 I HN 0.370 nan 8.210 nan 0.000 0.419 74 E N -0.398 119.695 120.200 -0.178 0.000 2.106 74 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 74 E C 2.078 178.612 176.600 -0.110 0.000 0.984 74 E CA 1.045 57.376 56.400 -0.115 0.000 0.806 74 E CB -0.203 29.442 29.700 -0.091 0.000 0.750 74 E HN 0.601 nan 8.360 nan 0.000 0.458 75 H N 0.306 119.249 119.070 -0.212 0.000 2.389 75 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 75 H C 2.190 177.182 175.328 -0.560 0.000 1.081 75 H CA 0.859 56.691 56.048 -0.359 0.000 1.345 75 H CB 0.206 29.798 29.762 -0.283 0.000 1.393 75 H HN 0.042 nan 8.280 nan 0.000 0.520 76 L N 0.152 121.294 121.223 -0.135 0.000 2.093 76 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 76 L C 2.519 179.400 176.870 0.018 0.000 1.085 76 L CA 1.393 56.216 54.840 -0.028 0.000 0.755 76 L CB -0.329 41.785 42.059 0.091 0.000 0.904 76 L HN 0.433 nan 8.230 nan 0.000 0.435 77 E N 0.800 120.979 120.200 -0.036 0.000 2.110 77 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 77 E C 2.225 178.828 176.600 0.006 0.000 0.988 77 E CA 1.259 57.654 56.400 -0.009 0.000 0.804 77 E CB 0.095 29.769 29.700 -0.042 0.000 0.745 77 E HN 0.294 nan 8.360 nan 0.000 0.458 78 K N -0.464 119.903 120.400 -0.055 0.000 2.097 78 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 78 K C 1.774 178.449 176.600 0.125 0.000 1.050 78 K CA 1.180 57.448 56.287 -0.031 0.000 0.938 78 K CB -0.130 32.280 32.500 -0.150 0.000 0.718 78 K HN 0.088 nan 8.250 nan 0.000 0.442 79 F N 1.224 121.232 119.950 0.096 0.000 2.102 79 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 79 F C 2.435 178.271 175.800 0.060 0.000 1.105 79 F CA 0.868 58.920 58.000 0.087 0.000 1.239 79 F CB -1.154 37.908 39.000 0.103 0.000 0.991 79 F HN 0.093 nan 8.300 nan 0.000 0.474 80 A N -0.328 122.652 122.820 0.268 0.000 2.225 80 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 80 A C 2.165 179.818 177.584 0.114 0.000 1.164 80 A CA 0.971 53.106 52.037 0.163 0.000 0.710 80 A CB -0.577 18.501 19.000 0.129 0.000 0.780 80 A HN 0.097 nan 8.150 nan 0.000 0.473 81 K N 0.774 121.240 120.400 0.110 0.000 2.217 81 K HA -0.055 4.265 4.320 -0.001 0.000 0.202 81 K C 0.390 177.032 176.600 0.071 0.000 1.051 81 K CA 0.270 56.601 56.287 0.073 0.000 0.952 81 K CB -0.352 32.184 32.500 0.061 0.000 0.736 81 K HN 0.557 nan 8.250 nan 0.000 0.453 82 D N 2.276 122.729 120.400 0.088 0.000 2.425 82 D HA -0.067 4.572 4.640 -0.001 0.000 0.247 82 D C 1.154 177.492 176.300 0.063 0.000 1.147 82 D CA 0.150 54.189 54.000 0.065 0.000 0.879 82 D CB 1.028 41.862 40.800 0.057 0.000 1.179 82 D HN 0.164 nan 8.370 nan 0.000 0.456 83 E N 4.022 124.254 120.200 0.053 0.000 2.333 83 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 83 E C 0.848 177.509 176.600 0.101 0.000 1.007 83 E CA 0.721 57.161 56.400 0.066 0.000 0.845 83 E CB -0.005 29.728 29.700 0.055 0.000 0.766 83 E HN 0.347 nan 8.360 nan 0.000 0.507 84 K N 0.982 121.427 120.400 0.074 0.000 2.365 84 K HA 0.078 4.397 4.320 -0.001 0.000 0.199 84 K C 0.442 177.124 176.600 0.136 0.000 1.045 84 K CA 0.147 56.486 56.287 0.086 0.000 0.962 84 K CB 0.066 32.545 32.500 -0.035 0.000 0.759 84 K HN 0.047 nan 8.250 nan 0.000 0.469 85 V N 2.723 122.701 119.914 0.106 0.000 2.427 85 V HA -0.000 4.119 4.120 -0.001 0.000 0.268 85 V C 1.152 177.327 176.094 0.136 0.000 1.046 85 V CA -0.072 62.295 62.300 0.111 0.000 0.970 85 V CB 1.151 33.039 31.823 0.109 0.000 1.001 85 V HN 0.042 nan 8.190 nan 0.000 0.476 86 V N 1.963 121.973 119.914 0.160 0.000 3.477 86 V HA 0.853 4.972 4.120 -0.001 0.000 0.297 86 V C 0.401 176.641 176.094 0.243 0.000 1.433 86 V CA 0.525 62.931 62.300 0.177 0.000 1.052 86 V CB -0.034 31.892 31.823 0.172 0.000 0.895 86 V HN 0.915 nan 8.190 nan 0.000 0.438 87 A N 0.192 123.142 122.820 0.217 0.000 2.566 87 A HA 0.795 5.114 4.320 -0.001 0.000 0.290 87 A C -1.731 175.969 177.584 0.194 0.000 1.071 87 A CA -0.498 51.685 52.037 0.244 0.000 0.658 87 A CB 1.379 20.623 19.000 0.408 0.000 1.285 87 A HN 0.091 nan 8.150 nan 0.000 0.427 88 I N 1.060 121.750 120.570 0.200 0.000 2.389 88 I HA 0.750 4.920 4.170 -0.001 0.000 0.288 88 I C 0.641 176.891 176.117 0.221 0.000 0.999 88 I CA 0.553 61.970 61.300 0.194 0.000 1.129 88 I CB 0.560 38.666 38.000 0.176 0.000 1.288 88 I HN 1.441 nan 8.210 nan 0.000 0.444 89 G N 5.197 114.120 108.800 0.206 0.000 2.352 89 G HA2 0.021 3.980 3.960 -0.001 0.000 0.302 89 G HA3 0.021 3.980 3.960 -0.001 0.000 0.302 89 G C -1.230 173.767 174.900 0.163 0.000 1.370 89 G CA -0.924 44.299 45.100 0.205 0.000 0.918 89 G HN 0.507 nan 8.290 nan 0.000 0.610 90 E N -0.355 119.945 120.200 0.166 0.000 2.376 90 E HA 0.483 4.833 4.350 -0.001 0.000 0.266 90 E C -0.142 176.534 176.600 0.128 0.000 1.009 90 E CA 0.518 57.026 56.400 0.179 0.000 0.902 90 E CB 0.802 30.638 29.700 0.226 0.000 0.972 90 E HN 0.611 nan 8.360 nan 0.000 0.439 91 T N 1.887 116.504 114.554 0.104 0.000 2.894 91 T HA 0.723 5.072 4.350 -0.001 0.000 0.309 91 T C -0.464 174.117 174.700 -0.198 0.000 1.208 91 T CA 0.291 62.426 62.100 0.058 0.000 1.016 91 T CB 1.524 70.566 68.868 0.290 0.000 1.192 91 T HN 0.721 nan 8.240 nan 0.000 0.491 92 G N 1.856 110.300 108.800 -0.594 0.000 2.441 92 G HA2 0.357 4.317 3.960 -0.001 0.000 0.222 92 G HA3 0.357 4.317 3.960 -0.001 0.000 0.222 92 G C -2.297 172.028 174.900 -0.957 0.000 1.254 92 G CA -0.553 43.757 45.100 -1.318 0.000 0.959 92 G HN 0.880 nan 8.290 nan 0.000 0.474 93 L N 0.584 121.353 121.223 -0.756 0.000 2.422 93 L HA 0.653 4.992 4.340 -0.001 0.000 0.264 93 L C -1.679 174.929 176.870 -0.436 0.000 0.984 93 L CA -0.818 53.684 54.840 -0.562 0.000 0.819 93 L CB 2.495 44.053 42.059 -0.835 0.000 1.330 93 L HN 0.581 nan 8.230 nan 0.000 0.410 94 D N 1.912 122.221 120.400 -0.151 0.000 2.389 94 D HA 0.276 4.916 4.640 -0.001 0.000 0.256 94 D C -0.376 176.124 176.300 0.334 0.000 1.239 94 D CA -0.326 53.721 54.000 0.078 0.000 0.925 94 D CB 0.925 41.920 40.800 0.325 0.000 1.145 94 D HN 0.192 nan 8.370 nan 0.000 0.542 95 F N 2.628 122.613 119.950 0.057 0.000 2.660 95 F HA 0.194 4.723 4.527 0.004 0.000 0.302 95 F C 1.233 177.090 175.800 0.095 0.000 1.103 95 F CA -0.580 57.452 58.000 0.053 0.000 1.340 95 F CB -0.631 38.382 39.000 0.021 0.000 1.048 95 F HN 0.340 nan 8.300 nan 0.000 0.551 96 F N 0.712 120.771 119.950 0.181 0.000 2.243 96 F HA 0.097 4.624 4.527 0.001 0.000 0.287 96 F C 2.290 178.143 175.800 0.087 0.000 1.067 96 F CA 1.321 59.385 58.000 0.106 0.000 1.304 96 F CB 0.005 39.047 39.000 0.069 0.000 1.087 96 F HN -0.330 nan 8.300 nan 0.000 0.513 97 R N 0.751 121.295 120.500 0.072 0.000 2.100 97 R HA 0.026 4.366 4.340 -0.001 0.000 0.220 97 R C 0.117 176.354 176.300 -0.105 0.000 1.091 97 R CA 0.919 56.959 56.100 -0.101 0.000 0.986 97 R CB -1.510 28.770 30.300 -0.033 0.000 0.888 97 R HN 0.389 nan 8.270 nan 0.000 0.444 98 N N 0.522 119.242 118.700 0.033 0.000 2.705 98 N HA -0.162 4.577 4.740 -0.001 0.000 0.255 98 N C 0.566 176.051 175.510 -0.042 0.000 1.008 98 N CA 0.172 53.236 53.050 0.024 0.000 0.742 98 N CB -0.455 38.011 38.487 -0.036 0.000 0.906 98 N HN 0.127 nan 8.380 nan 0.000 0.541 99 I N -1.283 119.241 120.570 -0.076 0.000 2.439 99 I HA -0.065 4.105 4.170 -0.001 0.000 0.251 99 I C 0.945 177.046 176.117 -0.026 0.000 1.139 99 I CA 1.441 62.672 61.300 -0.115 0.000 1.438 99 I CB -0.576 37.282 38.000 -0.237 0.000 1.085 99 I HN 0.172 nan 8.210 nan 0.000 0.427 100 S N 0.569 116.293 115.700 0.040 0.000 2.532 100 S HA 0.464 4.933 4.470 -0.001 0.000 0.301 100 S C -2.328 172.298 174.600 0.043 0.000 1.083 100 S CA -1.025 57.203 58.200 0.047 0.000 1.025 100 S CB 2.141 65.389 63.200 0.081 0.000 1.056 100 S HN -0.098 nan 8.310 nan 0.000 0.494 101 P HA 0.144 nan 4.420 nan 0.000 0.269 101 P C 0.244 177.547 177.300 0.006 0.000 1.209 101 P CA -0.044 63.047 63.100 -0.015 0.000 0.776 101 P CB 0.439 32.130 31.700 -0.014 0.000 0.876 102 A N 3.478 126.248 122.820 -0.084 0.000 1.892 102 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 102 A C 1.887 179.513 177.584 0.069 0.000 1.188 102 A CA 1.628 53.611 52.037 -0.091 0.000 0.631 102 A CB -1.076 17.636 19.000 -0.480 0.000 0.822 102 A HN 0.519 nan 8.150 nan 0.000 0.447 103 E N -0.286 119.930 120.200 0.028 0.000 2.204 103 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 103 E C 2.154 178.809 176.600 0.091 0.000 0.990 103 E CA 1.126 57.567 56.400 0.069 0.000 0.821 103 E CB -0.530 29.193 29.700 0.039 0.000 0.750 103 E HN 0.423 nan 8.360 nan 0.000 0.477 104 V N 1.312 121.272 119.914 0.076 0.000 2.379 104 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 104 V C 2.402 178.561 176.094 0.108 0.000 1.044 104 V CA 1.514 63.859 62.300 0.075 0.000 1.036 104 V CB -0.411 31.440 31.823 0.047 0.000 0.664 104 V HN 0.239 nan 8.190 nan 0.000 0.453 105 Q N -0.137 119.747 119.800 0.139 0.000 2.050 105 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 105 Q C 2.372 178.502 176.000 0.217 0.000 0.980 105 Q CA 1.638 57.542 55.803 0.168 0.000 0.840 105 Q CB -0.220 28.658 28.738 0.234 0.000 0.898 105 Q HN 0.585 nan 8.270 nan 0.000 0.424 106 K N 0.615 121.163 120.400 0.247 0.000 2.032 106 K HA -0.225 4.095 4.320 -0.001 0.000 0.209 106 K C 2.180 178.920 176.600 0.234 0.000 1.048 106 K CA 1.791 58.243 56.287 0.276 0.000 0.927 106 K CB -0.198 32.441 32.500 0.233 0.000 0.712 106 K HN 0.207 nan 8.250 nan 0.000 0.441 107 R N 0.517 121.124 120.500 0.179 0.000 2.075 107 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 107 R C 1.957 178.385 176.300 0.213 0.000 1.126 107 R CA 1.307 57.504 56.100 0.161 0.000 0.963 107 R CB -0.792 29.586 30.300 0.130 0.000 0.858 107 R HN -0.100 nan 8.270 nan 0.000 0.435 108 V N 0.898 120.948 119.914 0.227 0.000 2.427 108 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 108 V C 2.132 178.454 176.094 0.379 0.000 1.051 108 V CA 1.678 64.150 62.300 0.287 0.000 1.048 108 V CB -0.778 31.101 31.823 0.093 0.000 0.666 108 V HN 0.314 nan 8.190 nan 0.000 0.456 109 F N 0.823 120.854 119.950 0.134 0.000 2.113 109 F HA -0.102 4.424 4.527 -0.002 0.000 0.297 109 F C 2.249 178.118 175.800 0.115 0.000 1.103 109 F CA 1.510 59.576 58.000 0.110 0.000 1.248 109 F CB -0.722 38.315 39.000 0.061 0.000 0.999 109 F HN -0.023 nan 8.300 nan 0.000 0.475 110 V N 1.005 120.965 119.914 0.078 0.000 2.332 110 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 110 V C 2.304 178.397 176.094 -0.002 0.000 1.055 110 V CA 2.327 64.577 62.300 -0.082 0.000 1.038 110 V CB -0.739 31.076 31.823 -0.013 0.000 0.651 110 V HN 0.354 nan 8.190 nan 0.000 0.450 111 E N -0.453 119.810 120.200 0.105 0.000 2.153 111 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 111 E C 2.248 178.883 176.600 0.059 0.000 0.988 111 E CA 1.176 57.624 56.400 0.081 0.000 0.811 111 E CB -0.135 29.648 29.700 0.138 0.000 0.746 111 E HN 0.686 nan 8.360 nan 0.000 0.466 112 Q N 0.244 120.138 119.800 0.157 0.000 2.187 112 Q HA -0.024 4.316 4.340 -0.001 0.000 0.199 112 Q C 2.249 178.307 176.000 0.097 0.000 0.957 112 Q CA 0.586 56.486 55.803 0.160 0.000 0.857 112 Q CB 0.115 29.031 28.738 0.297 0.000 0.929 112 Q HN 0.311 nan 8.270 nan 0.000 0.453 113 I N 1.023 121.609 120.570 0.028 0.000 2.226 113 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 113 I C 1.938 178.045 176.117 -0.016 0.000 1.100 113 I CA 1.298 62.580 61.300 -0.030 0.000 1.374 113 I CB -0.164 37.709 38.000 -0.212 0.000 1.057 113 I HN 0.233 nan 8.210 nan 0.000 0.413 114 E N 0.442 120.625 120.200 -0.028 0.000 2.110 114 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 114 E C 2.101 178.692 176.600 -0.016 0.000 0.988 114 E CA 1.111 57.495 56.400 -0.026 0.000 0.804 114 E CB -0.160 29.523 29.700 -0.030 0.000 0.745 114 E HN 0.315 nan 8.360 nan 0.000 0.458 115 L N 0.980 122.197 121.223 -0.010 0.000 2.056 115 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 115 L C 2.224 179.104 176.870 0.017 0.000 1.078 115 L CA 1.899 56.733 54.840 -0.009 0.000 0.749 115 L CB -0.548 41.501 42.059 -0.018 0.000 0.901 115 L HN 0.019 nan 8.230 nan 0.000 0.433 116 A N -0.420 122.424 122.820 0.040 0.000 1.933 116 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 116 A C 2.332 179.930 177.584 0.023 0.000 1.175 116 A CA 1.559 53.627 52.037 0.051 0.000 0.628 116 A CB -1.598 17.452 19.000 0.083 0.000 0.814 116 A HN 0.539 nan 8.150 nan 0.000 0.444 117 G N -0.298 108.508 108.800 0.009 0.000 2.421 117 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.216 117 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.216 117 G C 1.643 176.538 174.900 -0.008 0.000 1.171 117 G CA 1.236 46.332 45.100 -0.006 0.000 0.775 117 G HN 0.606 nan 8.290 nan 0.000 0.543 118 K N 0.091 120.487 120.400 -0.007 0.000 2.032 118 K HA 0.037 4.357 4.320 -0.001 0.000 0.209 118 K C 2.275 178.873 176.600 -0.003 0.000 1.048 118 K CA 1.006 57.288 56.287 -0.009 0.000 0.927 118 K CB -0.272 32.220 32.500 -0.013 0.000 0.712 118 K HN 0.353 nan 8.250 nan 0.000 0.441 119 L N 0.455 121.682 121.223 0.006 0.000 2.558 119 L HA 0.038 4.378 4.340 -0.001 0.000 0.225 119 L C 0.448 177.324 176.870 0.011 0.000 1.128 119 L CA -0.057 54.791 54.840 0.013 0.000 0.868 119 L CB -0.420 41.656 42.059 0.028 0.000 1.006 119 L HN 0.363 nan 8.230 nan 0.000 0.454 120 N N 0.813 119.515 118.700 0.004 0.000 2.754 120 N HA -0.192 4.548 4.740 -0.001 0.000 0.248 120 N C -0.641 174.869 175.510 -0.001 0.000 1.093 120 N CA 0.594 53.640 53.050 -0.006 0.000 0.699 120 N CB -1.293 37.187 38.487 -0.012 0.000 1.016 120 N HN 0.263 nan 8.380 nan 0.000 0.552 121 L N 0.459 121.693 121.223 0.019 0.000 2.325 121 L HA 0.607 4.947 4.340 -0.001 0.000 0.278 121 L C -1.687 175.203 176.870 0.034 0.000 1.023 121 L CA -1.817 53.045 54.840 0.037 0.000 0.811 121 L CB 1.563 43.666 42.059 0.075 0.000 1.249 121 L HN -0.013 nan 8.230 nan 0.000 0.431 122 P HA 0.156 nan 4.420 nan 0.000 0.272 122 P C -1.055 176.317 177.300 0.120 0.000 1.230 122 P CA -0.275 62.820 63.100 -0.009 0.000 0.788 122 P CB 1.026 32.627 31.700 -0.166 0.000 0.949 123 L N 1.350 122.682 121.223 0.181 0.000 2.322 123 L HA 0.388 4.728 4.340 -0.001 0.000 0.279 123 L C 0.161 177.254 176.870 0.371 0.000 1.036 123 L CA -0.983 54.037 54.840 0.301 0.000 0.807 123 L CB 1.722 44.014 42.059 0.388 0.000 1.226 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 V N 4.087 124.215 119.914 0.356 0.000 2.293 124 V HA 0.281 4.401 4.120 -0.001 0.000 0.275 124 V C -0.114 176.178 176.094 0.329 0.000 1.021 124 V CA -0.508 62.017 62.300 0.374 0.000 0.815 124 V CB 1.543 33.555 31.823 0.314 0.000 1.025 124 V HN 0.402 nan 8.190 nan 0.000 0.448 125 V N 4.397 124.494 119.914 0.305 0.000 2.481 125 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 125 V C -0.278 175.901 176.094 0.142 0.000 1.042 125 V CA -0.716 61.687 62.300 0.171 0.000 0.928 125 V CB 1.530 33.385 31.823 0.054 0.000 0.986 125 V HN 0.926 nan 8.190 nan 0.000 0.462 126 H N 4.727 123.739 119.070 -0.097 0.000 2.511 126 H HA 0.727 5.282 4.556 -0.001 0.000 0.328 126 H C -1.010 174.042 175.328 -0.460 0.000 1.044 126 H CA -0.538 55.416 56.048 -0.156 0.000 1.212 126 H CB 1.087 30.745 29.762 -0.173 0.000 1.428 126 H HN 0.599 nan 8.280 nan 0.000 0.483 127 I N 5.132 125.165 120.570 -0.894 0.000 2.512 127 I HA 0.313 4.483 4.170 -0.001 0.000 0.287 127 I C -0.854 174.661 176.117 -1.004 0.000 1.069 127 I CA -0.800 59.896 61.300 -1.006 0.000 1.056 127 I CB 1.720 38.905 38.000 -1.358 0.000 1.229 127 I HN 0.454 nan 8.210 nan 0.000 0.429 128 R N 5.100 125.158 120.500 -0.736 0.000 2.451 128 R HA 0.353 4.692 4.340 -0.001 0.000 0.307 128 R C -0.785 175.349 176.300 -0.276 0.000 0.965 128 R CA -0.325 55.518 56.100 -0.429 0.000 0.865 128 R CB 0.422 30.604 30.300 -0.197 0.000 1.174 128 R HN 0.555 nan 8.270 nan 0.000 0.455 129 D N 3.087 123.381 120.400 -0.177 0.000 2.701 129 D HA -0.222 4.418 4.640 -0.001 0.000 0.235 129 D C -0.595 175.637 176.300 -0.114 0.000 1.155 129 D CA 1.637 55.619 54.000 -0.030 0.000 0.649 129 D CB -0.749 40.130 40.800 0.132 0.000 1.050 129 D HN 0.604 nan 8.370 nan 0.000 0.425 130 A N -1.094 121.486 122.820 -0.400 0.000 2.515 130 A HA 0.284 4.603 4.320 -0.001 0.000 0.253 130 A C 0.947 178.201 177.584 -0.549 0.000 0.863 130 A CA -0.506 51.220 52.037 -0.519 0.000 1.124 130 A CB 0.110 18.459 19.000 -1.084 0.000 1.214 130 A HN 0.137 nan 8.150 nan 0.000 0.470 131 Y N 0.046 120.056 120.300 -0.483 0.000 2.128 131 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 131 Y C 2.951 178.434 175.900 -0.695 0.000 1.154 131 Y CA 2.539 60.237 58.100 -0.670 0.000 1.149 131 Y CB -0.203 37.563 38.460 -1.156 0.000 0.976 131 Y HN 0.464 nan 8.280 nan 0.000 0.505 132 S N -0.138 115.281 115.700 -0.468 0.000 2.368 132 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 132 S C 1.841 176.493 174.600 0.085 0.000 1.030 132 S CA 1.741 59.888 58.200 -0.089 0.000 0.999 132 S CB -0.205 63.151 63.200 0.260 0.000 0.844 132 S HN 0.481 nan 8.310 nan 0.000 0.459 133 E N 1.233 121.457 120.200 0.041 0.000 2.072 133 E HA 0.088 4.438 4.350 -0.001 0.000 0.191 133 E C 2.332 178.991 176.600 0.098 0.000 0.985 133 E CA 1.183 57.643 56.400 0.099 0.000 0.801 133 E CB -0.492 29.293 29.700 0.140 0.000 0.750 133 E HN 0.588 nan 8.360 nan 0.000 0.452 134 A N 0.155 122.992 122.820 0.027 0.000 1.898 134 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 134 A C 2.089 179.833 177.584 0.266 0.000 1.181 134 A CA 1.332 53.483 52.037 0.188 0.000 0.620 134 A CB -0.856 18.150 19.000 0.009 0.000 0.819 134 A HN 0.380 nan 8.150 nan 0.000 0.442 135 Y N 0.881 121.241 120.300 0.100 0.000 2.081 135 Y HA -0.245 4.304 4.550 -0.002 0.000 0.280 135 Y C 2.429 178.326 175.900 -0.006 0.000 1.163 135 Y CA 2.293 60.340 58.100 -0.088 0.000 1.135 135 Y CB -0.174 38.176 38.460 -0.183 0.000 0.970 135 Y HN 0.331 nan 8.280 nan 0.000 0.498 136 E N 0.369 120.632 120.200 0.105 0.000 2.070 136 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 136 E C 2.379 178.947 176.600 -0.054 0.000 1.004 136 E CA 1.899 58.312 56.400 0.021 0.000 0.805 136 E CB -0.500 29.271 29.700 0.119 0.000 0.744 136 E HN 0.612 nan 8.360 nan 0.000 0.451 137 I N 0.633 121.204 120.570 0.001 0.000 2.179 137 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 137 I C 2.540 178.579 176.117 -0.131 0.000 1.088 137 I CA 0.841 62.112 61.300 -0.048 0.000 1.357 137 I CB -0.290 37.703 38.000 -0.012 0.000 1.051 137 I HN 0.057 nan 8.210 nan 0.000 0.409 138 L N 0.723 121.877 121.223 -0.115 0.000 2.017 138 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 138 L C 2.759 179.553 176.870 -0.126 0.000 1.073 138 L CA 1.625 56.413 54.840 -0.088 0.000 0.745 138 L CB -0.650 41.444 42.059 0.059 0.000 0.894 138 L HN 0.320 nan 8.230 nan 0.000 0.432 139 R N -0.989 119.343 120.500 -0.280 0.000 2.237 139 R HA -0.082 4.258 4.340 -0.001 0.000 0.219 139 R C 1.783 177.986 176.300 -0.163 0.000 1.080 139 R CA 1.466 57.394 56.100 -0.286 0.000 0.995 139 R CB -0.931 29.047 30.300 -0.537 0.000 0.875 139 R HN 0.125 nan 8.270 nan 0.000 0.462 140 T N 0.784 115.257 114.554 -0.134 0.000 2.821 140 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 140 T C 0.547 175.207 174.700 -0.067 0.000 1.046 140 T CA 1.560 63.611 62.100 -0.083 0.000 1.139 140 T CB -0.044 68.786 68.868 -0.063 0.000 0.871 140 T HN 0.623 nan 8.240 nan 0.000 0.454 141 E N 0.189 120.345 120.200 -0.074 0.000 2.450 141 E HA 0.514 4.863 4.350 -0.001 0.000 0.248 141 E C -0.637 175.935 176.600 -0.047 0.000 0.930 141 E CA -0.821 55.545 56.400 -0.057 0.000 0.854 141 E CB 0.872 30.536 29.700 -0.059 0.000 1.355 141 E HN -0.144 nan 8.360 nan 0.000 0.402 142 S N 0.799 116.476 115.700 -0.039 0.000 2.503 142 S HA 0.180 4.649 4.470 -0.001 0.000 0.317 142 S C -0.017 174.564 174.600 -0.031 0.000 1.162 142 S CA -0.463 57.717 58.200 -0.033 0.000 1.124 142 S CB -1.208 61.975 63.200 -0.029 0.000 1.207 142 S HN 0.291 nan 8.310 nan 0.000 0.538 143 L N 5.683 126.887 121.223 -0.031 0.000 2.439 143 L HA 0.434 4.774 4.340 -0.001 0.000 0.261 143 L C -1.824 175.018 176.870 -0.046 0.000 1.153 143 L CA -2.272 52.550 54.840 -0.029 0.000 0.808 143 L CB 0.094 42.134 42.059 -0.031 0.000 1.126 143 L HN 0.383 nan 8.230 nan 0.000 0.460 144 P HA 0.073 nan 4.420 nan 0.000 0.272 144 P C 0.156 177.404 177.300 -0.087 0.000 1.223 144 P CA -0.307 62.760 63.100 -0.054 0.000 0.784 144 P CB 0.603 32.278 31.700 -0.042 0.000 0.923 145 E N 0.861 121.017 120.200 -0.074 0.000 2.068 145 E HA -0.201 4.149 4.350 -0.001 0.000 0.207 145 E C 0.162 176.693 176.600 -0.115 0.000 1.032 145 E CA 1.413 57.765 56.400 -0.080 0.000 0.839 145 E CB -0.130 29.533 29.700 -0.063 0.000 0.758 145 E HN 0.383 nan 8.360 nan 0.000 0.457 146 K N 1.801 122.125 120.400 -0.126 0.000 2.250 146 K HA 0.171 4.490 4.320 -0.001 0.000 0.280 146 K C 0.814 177.276 176.600 -0.230 0.000 1.098 146 K CA -0.082 56.102 56.287 -0.170 0.000 0.916 146 K CB 0.891 33.290 32.500 -0.168 0.000 1.209 146 K HN 0.120 nan 8.250 nan 0.000 0.461 147 R N 1.126 121.416 120.500 -0.350 0.000 2.094 147 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 147 R C 1.272 177.259 176.300 -0.522 0.000 1.137 147 R CA 1.538 57.268 56.100 -0.617 0.000 0.943 147 R CB -0.172 29.412 30.300 -1.194 0.000 0.850 147 R HN 0.874 nan 8.270 nan 0.000 0.433 148 G N -1.184 107.367 108.800 -0.415 0.000 2.236 148 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.231 148 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.231 148 G C -1.472 173.570 174.900 0.237 0.000 1.334 148 G CA -0.443 44.631 45.100 -0.043 0.000 1.137 148 G HN 0.120 nan 8.290 nan 0.000 0.482 149 V N 0.822 121.008 119.914 0.453 0.000 2.841 149 V HA 0.604 4.724 4.120 -0.001 0.000 0.310 149 V C -0.435 175.884 176.094 0.375 0.000 1.090 149 V CA -0.860 61.701 62.300 0.434 0.000 0.930 149 V CB 1.915 33.964 31.823 0.377 0.000 1.014 149 V HN 0.704 nan 8.190 nan 0.000 0.425 150 I N 3.762 124.465 120.570 0.221 0.000 2.287 150 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 150 I C 0.372 176.559 176.117 0.117 0.000 1.069 150 I CA -0.148 61.163 61.300 0.018 0.000 1.237 150 I CB 0.273 38.179 38.000 -0.156 0.000 1.418 150 I HN 0.925 nan 8.210 nan 0.000 0.481 151 H N 5.969 125.056 119.070 0.028 0.000 2.690 151 H HA 0.453 5.008 4.556 -0.001 0.000 0.365 151 H C 0.862 176.143 175.328 -0.079 0.000 1.142 151 H CA 0.174 56.208 56.048 -0.023 0.000 1.417 151 H CB 0.881 30.566 29.762 -0.128 0.000 1.446 151 H HN 0.792 nan 8.280 nan 0.000 0.599 152 A N 3.022 125.661 122.820 -0.302 0.000 2.640 152 A HA -0.270 4.050 4.320 -0.001 0.000 0.300 152 A C 0.275 177.713 177.584 -0.243 0.000 1.499 152 A CA 0.741 52.584 52.037 -0.324 0.000 0.759 152 A CB -2.715 15.940 19.000 -0.575 0.000 1.048 152 A HN 0.797 nan 8.150 nan 0.000 0.450 153 F N 1.354 121.187 119.950 -0.196 0.000 2.604 153 F HA 0.251 4.777 4.527 -0.000 0.000 0.393 153 F C 1.217 176.934 175.800 -0.139 0.000 1.043 153 F CA 1.234 59.150 58.000 -0.141 0.000 1.227 153 F CB 0.555 39.495 39.000 -0.099 0.000 1.016 153 F HN 0.710 nan 8.300 nan 0.000 0.556 154 S N 2.538 117.702 115.700 -0.893 0.000 2.843 154 S HA 0.298 4.768 4.470 -0.001 0.000 0.249 154 S C 0.068 174.140 174.600 -0.879 0.000 1.047 154 S CA -0.190 57.603 58.200 -0.678 0.000 1.042 154 S CB 0.102 63.090 63.200 -0.353 0.000 0.936 154 S HN 0.560 nan 8.310 nan 0.000 0.531 155 S N 1.617 116.331 115.700 -1.643 0.000 2.721 155 S HA 0.637 5.106 4.470 -0.001 0.000 0.296 155 S C -0.913 173.496 174.600 -0.319 0.000 1.093 155 S CA -0.397 57.198 58.200 -1.008 0.000 0.959 155 S CB 0.826 63.193 63.200 -1.389 0.000 1.301 155 S HN 0.644 nan 8.310 nan 0.000 0.550 156 D N -0.444 119.959 120.400 0.005 0.000 2.529 156 D HA 0.179 4.818 4.640 -0.001 0.000 0.273 156 D C 0.820 177.287 176.300 0.278 0.000 1.197 156 D CA -0.505 53.588 54.000 0.155 0.000 1.070 156 D CB -0.456 40.403 40.800 0.098 0.000 1.134 156 D HN 0.483 nan 8.370 nan 0.000 0.590 157 Y N -0.144 120.218 120.300 0.103 0.000 2.165 157 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 157 Y C 2.268 178.180 175.900 0.021 0.000 1.155 157 Y CA 2.583 60.718 58.100 0.059 0.000 1.164 157 Y CB -0.167 38.300 38.460 0.012 0.000 0.978 157 Y HN 0.656 nan 8.280 nan 0.000 0.513 158 E N -1.026 119.090 120.200 -0.141 0.000 2.085 158 E HA -0.296 4.054 4.350 -0.001 0.000 0.194 158 E C 2.066 178.453 176.600 -0.356 0.000 0.994 158 E CA 1.937 58.131 56.400 -0.344 0.000 0.801 158 E CB -0.673 28.817 29.700 -0.350 0.000 0.743 158 E HN 0.670 nan 8.360 nan 0.000 0.453 159 W N 0.152 121.402 121.300 -0.084 0.000 2.418 159 W HA -0.022 4.637 4.660 -0.002 0.000 0.292 159 W C 2.521 179.123 176.519 0.138 0.000 1.213 159 W CA 0.637 58.002 57.345 0.034 0.000 1.283 159 W CB -0.028 29.455 29.460 0.039 0.000 1.119 159 W HN 0.213 nan 8.180 nan 0.000 0.542 160 A N 0.535 123.501 122.820 0.244 0.000 1.883 160 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 160 A C 1.840 179.301 177.584 -0.206 0.000 1.186 160 A CA 2.147 54.059 52.037 -0.208 0.000 0.624 160 A CB -0.889 17.878 19.000 -0.387 0.000 0.822 160 A HN 0.298 nan 8.150 nan 0.000 0.444 161 K N -0.398 119.758 120.400 -0.406 0.000 2.057 161 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 161 K C 1.952 178.428 176.600 -0.207 0.000 1.049 161 K CA 1.533 57.573 56.287 -0.412 0.000 0.931 161 K CB -0.059 32.072 32.500 -0.615 0.000 0.714 161 K HN 0.246 nan 8.250 nan 0.000 0.440 162 K N -0.070 120.234 120.400 -0.159 0.000 2.057 162 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 162 K C 2.075 178.676 176.600 0.001 0.000 1.049 162 K CA 1.493 57.677 56.287 -0.172 0.000 0.931 162 K CB -0.351 31.896 32.500 -0.422 0.000 0.714 162 K HN 0.194 nan 8.250 nan 0.000 0.440 163 F N 1.002 121.050 119.950 0.164 0.000 2.234 163 F HA 0.003 4.529 4.527 -0.002 0.000 0.296 163 F C 2.309 178.214 175.800 0.176 0.000 1.089 163 F CA 0.617 58.766 58.000 0.249 0.000 1.343 163 F CB -0.346 38.765 39.000 0.186 0.000 1.040 163 F HN -0.108 nan 8.300 nan 0.000 0.498 164 I N -0.043 120.607 120.570 0.132 0.000 2.226 164 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 164 I C 1.798 177.866 176.117 -0.081 0.000 1.100 164 I CA 1.331 62.578 61.300 -0.089 0.000 1.374 164 I CB -0.413 37.316 38.000 -0.451 0.000 1.057 164 I HN 0.056 nan 8.210 nan 0.000 0.413 165 D N 0.489 120.855 120.400 -0.057 0.000 2.218 165 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 165 D C 1.912 178.243 176.300 0.052 0.000 0.976 165 D CA 0.941 54.926 54.000 -0.026 0.000 0.853 165 D CB -0.095 40.689 40.800 -0.028 0.000 0.939 165 D HN 0.186 nan 8.370 nan 0.000 0.481 166 L N -0.499 120.811 121.223 0.146 0.000 2.478 166 L HA 0.169 4.508 4.340 -0.001 0.000 0.223 166 L C 1.460 178.398 176.870 0.113 0.000 1.140 166 L CA 1.283 56.226 54.840 0.171 0.000 0.842 166 L CB -0.048 42.190 42.059 0.298 0.000 0.953 166 L HN 0.201 nan 8.230 nan 0.000 0.452 167 G N -2.700 106.160 108.800 0.099 0.000 2.175 167 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.182 167 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.182 167 G C 0.199 175.041 174.900 -0.097 0.000 1.003 167 G CA -0.143 44.940 45.100 -0.028 0.000 0.666 167 G HN 0.184 nan 8.290 nan 0.000 0.506 168 F N -0.332 119.689 119.950 0.118 0.000 2.378 168 F HA 0.822 5.348 4.527 -0.000 0.000 0.325 168 F C 0.709 176.577 175.800 0.114 0.000 1.097 168 F CA -0.988 57.093 58.000 0.135 0.000 1.079 168 F CB 1.162 40.298 39.000 0.227 0.000 1.240 168 F HN 0.007 nan 8.300 nan 0.000 0.519 169 L N 1.412 122.823 121.223 0.314 0.000 2.332 169 L HA 0.552 4.892 4.340 -0.001 0.000 0.269 169 L C -0.876 176.114 176.870 0.200 0.000 1.016 169 L CA -0.542 54.436 54.840 0.229 0.000 0.809 169 L CB 1.605 43.766 42.059 0.170 0.000 1.280 169 L HN 0.327 nan 8.230 nan 0.000 0.447 170 L N 0.911 122.202 121.223 0.113 0.000 2.322 170 L HA 0.604 4.943 4.340 -0.001 0.000 0.281 170 L C 0.358 177.291 176.870 0.106 0.000 1.014 170 L CA -0.751 54.117 54.840 0.048 0.000 0.815 170 L CB 1.481 43.429 42.059 -0.185 0.000 1.247 170 L HN 0.655 nan 8.230 nan 0.000 0.421 171 G N 4.394 113.281 108.800 0.145 0.000 2.333 171 G HA2 0.535 4.495 3.960 -0.001 0.000 0.290 171 G HA3 0.535 4.495 3.960 -0.001 0.000 0.290 171 G C -0.384 174.580 174.900 0.107 0.000 1.150 171 G CA -0.315 44.870 45.100 0.142 0.000 0.895 171 G HN 0.301 nan 8.290 nan 0.000 0.444 172 I N 2.491 123.112 120.570 0.084 0.000 2.378 172 I HA 0.553 4.723 4.170 -0.001 0.000 0.291 172 I C 0.774 176.915 176.117 0.040 0.000 0.992 172 I CA -0.532 60.802 61.300 0.058 0.000 1.154 172 I CB 0.978 39.008 38.000 0.051 0.000 1.315 172 I HN 0.574 nan 8.210 nan 0.000 0.448 173 G N 3.231 112.040 108.800 0.015 0.000 3.257 173 G HA2 0.496 4.456 3.960 -0.001 0.000 0.205 173 G HA3 0.496 4.456 3.960 -0.001 0.000 0.205 173 G C 0.856 175.738 174.900 -0.030 0.000 1.234 173 G CA 0.086 45.198 45.100 0.020 0.000 0.918 173 G HN 0.617 nan 8.290 nan 0.000 0.602 174 G N 0.813 109.608 108.800 -0.009 0.000 2.574 174 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.220 174 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.220 174 G C -0.100 174.521 174.900 -0.465 0.000 1.173 174 G CA 1.892 46.953 45.100 -0.065 0.000 0.772 174 G HN 0.479 nan 8.290 nan 0.000 0.585 175 P HA -0.071 nan 4.420 nan 0.000 0.220 175 P C 1.917 178.819 177.300 -0.663 0.000 1.144 175 P CA 0.551 62.902 63.100 -1.249 0.000 0.800 175 P CB -0.081 31.304 31.700 -0.526 0.000 0.772 176 V N 0.028 119.752 119.914 -0.316 0.000 2.720 176 V HA -0.192 3.928 4.120 -0.001 0.000 0.256 176 V C 1.996 178.045 176.094 -0.075 0.000 1.082 176 V CA 2.644 64.867 62.300 -0.129 0.000 1.101 176 V CB -1.357 30.437 31.823 -0.049 0.000 0.693 176 V HN 0.305 nan 8.190 nan 0.000 0.479 177 T N -3.241 111.254 114.554 -0.099 0.000 3.081 177 T HA 0.061 4.410 4.350 -0.001 0.000 0.250 177 T C 0.549 175.365 174.700 0.195 0.000 1.100 177 T CA -0.209 61.925 62.100 0.056 0.000 1.038 177 T CB -0.405 68.532 68.868 0.115 0.000 0.962 177 T HN 0.327 nan 8.240 nan 0.000 0.516 178 Y N 3.207 123.521 120.300 0.022 0.000 2.465 178 Y HA 0.256 4.806 4.550 -0.001 0.000 0.331 178 Y C -1.116 174.786 175.900 0.003 0.000 1.102 178 Y CA -3.436 54.668 58.100 0.007 0.000 1.358 178 Y CB 0.309 38.773 38.460 0.007 0.000 1.213 178 Y HN 0.094 nan 8.280 nan 0.000 0.525 179 P HA -0.220 nan 4.420 nan 0.000 0.216 179 P C 0.895 178.237 177.300 0.070 0.000 1.150 179 P CA 1.648 64.794 63.100 0.077 0.000 0.843 179 P CB 0.493 32.214 31.700 0.035 0.000 0.787 180 K N -0.413 120.035 120.400 0.081 0.000 2.211 180 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 180 K C 0.897 177.539 176.600 0.071 0.000 1.050 180 K CA 0.516 56.840 56.287 0.062 0.000 0.945 180 K CB -0.906 31.622 32.500 0.046 0.000 0.732 180 K HN 0.201 nan 8.250 nan 0.000 0.451 181 N N 2.838 121.601 118.700 0.105 0.000 3.243 181 N HA -0.013 4.727 4.740 -0.001 0.000 0.310 181 N C 0.725 176.260 175.510 0.040 0.000 1.313 181 N CA 0.132 53.222 53.050 0.066 0.000 1.204 181 N CB 0.363 38.884 38.487 0.056 0.000 1.483 181 N HN 0.197 nan 8.380 nan 0.000 0.553 182 E N 0.637 120.858 120.200 0.035 0.000 2.077 182 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 182 E C 1.692 178.306 176.600 0.023 0.000 0.989 182 E CA 0.825 57.241 56.400 0.026 0.000 0.800 182 E CB -0.064 29.649 29.700 0.021 0.000 0.746 182 E HN 0.462 nan 8.360 nan 0.000 0.452 183 A N 1.860 124.693 122.820 0.021 0.000 1.865 183 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 183 A C 2.297 179.904 177.584 0.038 0.000 1.191 183 A CA 1.524 53.576 52.037 0.025 0.000 0.623 183 A CB -0.783 18.226 19.000 0.015 0.000 0.826 183 A HN 0.231 nan 8.150 nan 0.000 0.444 184 L N -0.132 121.109 121.223 0.029 0.000 2.012 184 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 184 L C 2.500 179.403 176.870 0.055 0.000 1.073 184 L CA 2.084 56.952 54.840 0.047 0.000 0.748 184 L CB -0.604 41.462 42.059 0.011 0.000 0.891 184 L HN 0.365 nan 8.230 nan 0.000 0.431 185 R N -0.787 119.733 120.500 0.034 0.000 2.105 185 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 185 R C 2.195 178.512 176.300 0.028 0.000 1.135 185 R CA 1.437 57.554 56.100 0.029 0.000 0.967 185 R CB -0.311 30.002 30.300 0.023 0.000 0.861 185 R HN 0.376 nan 8.270 nan 0.000 0.442 186 E N 0.502 120.718 120.200 0.026 0.000 2.110 186 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 186 E C 1.790 178.401 176.600 0.018 0.000 0.988 186 E CA 0.968 57.373 56.400 0.009 0.000 0.804 186 E CB -0.011 29.692 29.700 0.005 0.000 0.745 186 E HN 0.041 nan 8.360 nan 0.000 0.458 187 V N -0.380 119.580 119.914 0.076 0.000 2.307 187 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 187 V C 2.376 178.538 176.094 0.112 0.000 1.045 187 V CA 1.546 63.934 62.300 0.147 0.000 1.024 187 V CB -0.439 31.523 31.823 0.231 0.000 0.651 187 V HN 0.176 nan 8.190 nan 0.000 0.449 188 V N -0.136 119.828 119.914 0.082 0.000 2.392 188 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 188 V C 2.435 178.553 176.094 0.040 0.000 1.059 188 V CA 2.393 64.731 62.300 0.062 0.000 1.051 188 V CB -0.653 31.199 31.823 0.047 0.000 0.658 188 V HN 0.547 nan 8.190 nan 0.000 0.455 189 K N -0.346 120.062 120.400 0.015 0.000 2.057 189 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 189 K C 2.401 178.978 176.600 -0.039 0.000 1.049 189 K CA 1.238 57.517 56.287 -0.013 0.000 0.931 189 K CB -0.028 32.456 32.500 -0.026 0.000 0.714 189 K HN 0.280 nan 8.250 nan 0.000 0.440 190 R N 0.006 120.456 120.500 -0.084 0.000 2.093 190 R HA -0.026 4.314 4.340 -0.001 0.000 0.224 190 R C 2.262 178.559 176.300 -0.006 0.000 1.101 190 R CA 0.876 56.849 56.100 -0.211 0.000 0.979 190 R CB -0.491 29.399 30.300 -0.683 0.000 0.877 190 R HN 0.121 nan 8.270 nan 0.000 0.441 191 V N 0.130 120.131 119.914 0.145 0.000 2.407 191 V HA 0.056 4.176 4.120 -0.001 0.000 0.245 191 V C 1.275 177.497 176.094 0.213 0.000 1.041 191 V CA 1.263 63.717 62.300 0.256 0.000 1.040 191 V CB -0.903 31.049 31.823 0.215 0.000 0.671 191 V HN 0.640 nan 8.190 nan 0.000 0.455 192 G N -0.679 108.186 108.800 0.108 0.000 2.795 192 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.664 192 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.664 192 G C 0.115 175.025 174.900 0.018 0.000 1.381 192 G CA -0.112 45.019 45.100 0.052 0.000 0.853 192 G HN 0.201 nan 8.290 nan 0.000 0.545 193 L N -0.050 121.152 121.223 -0.035 0.000 2.362 193 L HA 0.040 4.380 4.340 -0.001 0.000 0.219 193 L C 2.600 179.384 176.870 -0.143 0.000 1.134 193 L CA 1.652 56.454 54.840 -0.064 0.000 0.807 193 L CB -0.212 41.812 42.059 -0.059 0.000 0.927 193 L HN 0.831 nan 8.230 nan 0.000 0.447 194 E N -0.039 119.985 120.200 -0.293 0.000 2.338 194 E HA -0.184 4.166 4.350 -0.001 0.000 0.197 194 E C 0.585 176.767 176.600 -0.696 0.000 1.007 194 E CA 0.892 56.961 56.400 -0.551 0.000 0.849 194 E CB 0.263 29.465 29.700 -0.829 0.000 0.774 194 E HN 0.521 nan 8.360 nan 0.000 0.506 195 Y N -0.093 120.215 120.300 0.012 0.000 2.696 195 Y HA 0.298 4.848 4.550 -0.000 0.000 0.260 195 Y C 0.177 176.084 175.900 0.011 0.000 1.165 195 Y CA -0.561 57.546 58.100 0.013 0.000 1.189 195 Y CB 0.234 38.699 38.460 0.009 0.000 1.180 195 Y HN 0.001 nan 8.280 nan 0.000 0.538 196 I N -1.585 119.039 120.570 0.089 0.000 2.828 196 I HA 0.895 5.064 4.170 -0.001 0.000 0.302 196 I C -0.665 175.492 176.117 0.067 0.000 1.101 196 I CA -1.510 59.839 61.300 0.080 0.000 1.031 196 I CB 2.434 40.469 38.000 0.059 0.000 1.231 196 I HN -0.225 nan 8.210 nan 0.000 0.427 197 V N 2.274 122.240 119.914 0.087 0.000 3.040 197 V HA 0.649 4.768 4.120 -0.001 0.000 0.312 197 V C -0.447 175.688 176.094 0.068 0.000 1.115 197 V CA -0.922 61.429 62.300 0.085 0.000 0.998 197 V CB 1.735 33.646 31.823 0.147 0.000 1.042 197 V HN 0.809 nan 8.190 nan 0.000 0.433 198 L N 2.023 123.265 121.223 0.032 0.000 2.375 198 L HA 0.854 5.193 4.340 -0.001 0.000 0.268 198 L C 0.092 176.973 176.870 0.019 0.000 1.058 198 L CA -0.238 54.613 54.840 0.018 0.000 0.803 198 L CB 1.410 43.459 42.059 -0.017 0.000 1.212 198 L HN 1.065 nan 8.230 nan 0.000 0.451 199 E N -1.071 119.149 120.200 0.034 0.000 2.401 199 E HA 0.309 4.658 4.350 -0.001 0.000 0.280 199 E C -0.742 175.895 176.600 0.061 0.000 1.039 199 E CA -0.390 56.039 56.400 0.048 0.000 0.814 199 E CB 1.754 31.529 29.700 0.125 0.000 1.275 199 E HN 0.592 nan 8.360 nan 0.000 0.448 200 T N -2.100 112.491 114.554 0.062 0.000 2.999 200 T HA 0.139 4.488 4.350 -0.001 0.000 0.247 200 T C 0.678 175.475 174.700 0.162 0.000 1.012 200 T CA 0.711 62.870 62.100 0.098 0.000 1.048 200 T CB -0.184 68.721 68.868 0.061 0.000 1.020 200 T HN 0.663 nan 8.240 nan 0.000 0.478 201 D N 1.171 121.673 120.400 0.170 0.000 2.945 201 D HA -0.175 4.465 4.640 -0.001 0.000 0.225 201 D C 0.359 176.818 176.300 0.265 0.000 1.158 201 D CA 0.668 54.858 54.000 0.317 0.000 0.805 201 D CB -2.323 38.742 40.800 0.442 0.000 1.098 201 D HN 0.973 nan 8.370 nan 0.000 0.426 202 C N -1.285 118.074 119.300 0.098 0.000 2.665 202 C HA 0.365 4.824 4.460 -0.001 0.000 0.416 202 C C -0.153 174.808 174.990 -0.049 0.000 1.305 202 C CA -0.473 58.596 59.018 0.084 0.000 1.903 202 C CB 0.329 28.156 27.740 0.144 0.000 2.704 202 C HN 0.302 nan 8.230 nan 0.000 0.629 203 P HA 0.067 nan 4.420 nan 0.000 0.245 203 P C 0.113 177.344 177.300 -0.114 0.000 1.212 203 P CA 0.522 63.522 63.100 -0.166 0.000 0.774 203 P CB -0.081 31.401 31.700 -0.363 0.000 0.999 204 F N 0.548 120.629 119.950 0.217 0.000 2.403 204 F HA 0.253 4.780 4.527 0.000 0.000 0.320 204 F C 1.663 177.585 175.800 0.202 0.000 1.176 204 F CA -1.224 56.896 58.000 0.199 0.000 1.206 204 F CB -0.648 38.485 39.000 0.222 0.000 1.235 204 F HN -0.302 nan 8.300 nan 0.000 0.565 205 L N 1.270 122.748 121.223 0.425 0.000 3.889 205 L HA -0.181 4.158 4.340 -0.001 0.000 0.559 205 L C -2.342 174.726 176.870 0.330 0.000 1.138 205 L CA -0.670 54.382 54.840 0.352 0.000 0.801 205 L CB -1.835 40.398 42.059 0.290 0.000 1.241 205 L HN 0.325 nan 8.230 nan 0.000 0.787 206 P HA 0.208 nan 4.420 nan 0.000 0.272 206 P C -2.315 175.197 177.300 0.354 0.000 1.223 206 P CA -1.173 62.119 63.100 0.320 0.000 0.784 206 P CB 0.370 32.239 31.700 0.282 0.000 0.923 207 P HA 0.035 nan 4.420 nan 0.000 0.274 207 P C 1.057 178.492 177.300 0.226 0.000 1.246 207 P CA -0.052 63.216 63.100 0.280 0.000 0.795 207 P CB 0.583 32.436 31.700 0.254 0.000 1.006 208 Q N 2.634 122.581 119.800 0.245 0.000 2.084 208 Q HA -0.200 4.140 4.340 -0.001 0.000 0.215 208 Q C -0.703 175.203 176.000 -0.157 0.000 1.020 208 Q CA 3.350 59.193 55.803 0.066 0.000 0.887 208 Q CB -2.270 26.512 28.738 0.074 0.000 0.975 208 Q HN 0.444 nan 8.270 nan 0.000 0.413 209 P HA -0.114 nan 4.420 nan 0.000 0.231 209 P C -0.261 176.487 177.300 -0.919 0.000 1.158 209 P CA 1.080 63.779 63.100 -0.668 0.000 0.763 209 P CB -0.064 31.055 31.700 -0.968 0.000 0.805 210 F N -0.483 119.280 119.950 -0.312 0.000 2.835 210 F HA 0.281 4.808 4.527 -0.001 0.000 0.342 210 F C 1.007 176.738 175.800 -0.115 0.000 1.202 210 F CA -0.828 57.017 58.000 -0.258 0.000 1.240 210 F CB 0.164 38.892 39.000 -0.453 0.000 1.005 210 F HN -0.367 nan 8.300 nan 0.000 0.507 211 R N 0.336 120.828 120.500 -0.012 0.000 2.679 211 R HA 0.324 4.663 4.340 -0.001 0.000 0.268 211 R C 1.384 177.695 176.300 0.018 0.000 1.044 211 R CA 0.613 56.707 56.100 -0.010 0.000 1.105 211 R CB -0.302 29.930 30.300 -0.112 0.000 0.989 211 R HN 0.561 nan 8.270 nan 0.000 0.447 212 G N 1.023 109.847 108.800 0.040 0.000 2.179 212 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.260 212 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.260 212 G C -0.021 174.925 174.900 0.077 0.000 0.977 212 G CA 0.349 45.476 45.100 0.045 0.000 0.641 212 G HN 0.420 nan 8.290 nan 0.000 0.533 213 K N -0.225 120.248 120.400 0.121 0.000 2.281 213 K HA 0.508 4.828 4.320 -0.001 0.000 0.242 213 K C 0.395 177.075 176.600 0.135 0.000 0.971 213 K CA -1.098 55.274 56.287 0.142 0.000 0.834 213 K CB 1.560 34.200 32.500 0.233 0.000 1.181 213 K HN 0.288 nan 8.250 nan 0.000 0.435 214 R N 1.766 122.311 120.500 0.076 0.000 2.537 214 R HA 0.002 4.342 4.340 -0.001 0.000 0.280 214 R C -0.048 176.318 176.300 0.111 0.000 1.058 214 R CA -0.030 56.069 56.100 -0.001 0.000 1.057 214 R CB 0.350 30.545 30.300 -0.175 0.000 0.973 214 R HN 0.460 nan 8.270 nan 0.000 0.438 215 N N 2.059 120.837 118.700 0.130 0.000 2.515 215 N HA 0.121 4.860 4.740 -0.001 0.000 0.279 215 N C -1.350 174.252 175.510 0.152 0.000 1.164 215 N CA -0.316 52.880 53.050 0.243 0.000 0.982 215 N CB 1.029 39.666 38.487 0.250 0.000 1.170 215 N HN 0.710 nan 8.380 nan 0.000 0.474 216 E N 0.606 120.802 120.200 -0.005 0.000 2.423 216 E HA 0.377 4.727 4.350 -0.001 0.000 0.280 216 E C -2.527 173.978 176.600 -0.158 0.000 1.030 216 E CA -1.583 54.783 56.400 -0.056 0.000 0.812 216 E CB 1.464 31.090 29.700 -0.124 0.000 1.313 216 E HN 0.131 nan 8.360 nan 0.000 0.456 217 P HA -0.286 nan 4.420 nan 0.000 0.216 217 P C 1.025 178.246 177.300 -0.132 0.000 1.154 217 P CA 2.271 65.276 63.100 -0.158 0.000 0.865 217 P CB -0.001 31.534 31.700 -0.275 0.000 0.789 218 K N -1.865 118.450 120.400 -0.142 0.000 2.360 218 K HA -0.154 4.165 4.320 -0.001 0.000 0.201 218 K C 1.036 177.676 176.600 0.066 0.000 1.046 218 K CA 1.308 57.552 56.287 -0.072 0.000 0.945 218 K CB -0.812 31.647 32.500 -0.068 0.000 0.750 218 K HN 0.133 nan 8.250 nan 0.000 0.464 219 Y N 0.770 121.095 120.300 0.043 0.000 2.529 219 Y HA 0.067 4.617 4.550 -0.001 0.000 0.290 219 Y C 1.605 177.612 175.900 0.177 0.000 1.177 219 Y CA -0.715 57.494 58.100 0.182 0.000 1.305 219 Y CB -0.282 38.266 38.460 0.147 0.000 1.047 219 Y HN 0.050 nan 8.280 nan 0.000 0.522 220 L N 1.408 122.737 121.223 0.176 0.000 2.265 220 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 220 L C 2.352 179.249 176.870 0.045 0.000 1.117 220 L CA 1.524 56.419 54.840 0.092 0.000 0.782 220 L CB -0.693 41.361 42.059 -0.009 0.000 0.914 220 L HN 0.263 nan 8.230 nan 0.000 0.441 221 K N -1.995 118.381 120.400 -0.040 0.000 2.160 221 K HA -0.256 4.064 4.320 -0.001 0.000 0.206 221 K C 1.911 178.387 176.600 -0.207 0.000 1.047 221 K CA 2.015 58.199 56.287 -0.172 0.000 0.930 221 K CB -0.898 31.420 32.500 -0.302 0.000 0.720 221 K HN 0.269 nan 8.250 nan 0.000 0.450 222 Y N 1.543 121.917 120.300 0.124 0.000 2.314 222 Y HA -0.088 4.462 4.550 -0.001 0.000 0.293 222 Y C 2.476 178.421 175.900 0.075 0.000 1.129 222 Y CA 0.523 58.687 58.100 0.106 0.000 1.201 222 Y CB -0.305 38.237 38.460 0.136 0.000 0.999 222 Y HN -0.159 nan 8.280 nan 0.000 0.541 223 V N -1.291 118.731 119.914 0.180 0.000 2.379 223 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 223 V C 2.209 178.339 176.094 0.060 0.000 1.044 223 V CA 1.406 63.769 62.300 0.106 0.000 1.036 223 V CB -0.753 31.120 31.823 0.082 0.000 0.664 223 V HN 0.208 nan 8.190 nan 0.000 0.453 224 V N 0.139 120.074 119.914 0.034 0.000 2.343 224 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 224 V C 2.465 178.568 176.094 0.014 0.000 1.051 224 V CA 2.378 64.683 62.300 0.009 0.000 1.036 224 V CB -0.536 31.280 31.823 -0.013 0.000 0.654 224 V HN 0.708 nan 8.190 nan 0.000 0.451 225 E N -0.001 120.213 120.200 0.024 0.000 2.049 225 E HA -0.264 4.086 4.350 -0.001 0.000 0.198 225 E C 2.199 178.828 176.600 0.048 0.000 1.007 225 E CA 2.182 58.604 56.400 0.036 0.000 0.809 225 E CB -0.241 29.496 29.700 0.062 0.000 0.749 225 E HN 0.595 nan 8.360 nan 0.000 0.450 226 T N 1.160 115.754 114.554 0.067 0.000 2.708 226 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 226 T C 1.916 176.636 174.700 0.034 0.000 1.037 226 T CA 1.519 63.653 62.100 0.056 0.000 1.146 226 T CB -0.243 68.663 68.868 0.063 0.000 0.865 226 T HN 0.204 nan 8.240 nan 0.000 0.435 227 I N 1.832 122.419 120.570 0.028 0.000 2.208 227 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 227 I C 2.841 178.964 176.117 0.009 0.000 1.097 227 I CA 1.540 62.850 61.300 0.017 0.000 1.363 227 I CB -0.517 37.491 38.000 0.014 0.000 1.051 227 I HN 0.349 nan 8.210 nan 0.000 0.413 228 S N 0.517 116.220 115.700 0.005 0.000 2.382 228 S HA -0.247 4.222 4.470 -0.001 0.000 0.228 228 S C 1.902 176.504 174.600 0.003 0.000 1.027 228 S CA 1.075 59.273 58.200 -0.004 0.000 0.991 228 S CB -0.520 62.673 63.200 -0.011 0.000 0.823 228 S HN 0.521 nan 8.310 nan 0.000 0.469 229 Q N 0.508 120.315 119.800 0.013 0.000 2.083 229 Q HA 0.047 4.386 4.340 -0.001 0.000 0.198 229 Q C 2.399 178.406 176.000 0.011 0.000 0.969 229 Q CA 1.429 57.241 55.803 0.015 0.000 0.838 229 Q CB -0.415 28.337 28.738 0.024 0.000 0.900 229 Q HN 0.474 nan 8.270 nan 0.000 0.436 230 V N 1.015 120.937 119.914 0.013 0.000 2.515 230 V HA -0.195 3.924 4.120 -0.001 0.000 0.250 230 V C 1.876 177.972 176.094 0.002 0.000 1.058 230 V CA 1.418 63.724 62.300 0.009 0.000 1.064 230 V CB -0.230 31.601 31.823 0.013 0.000 0.675 230 V HN 0.343 nan 8.190 nan 0.000 0.461 231 L N -0.052 121.172 121.223 0.001 0.000 2.567 231 L HA 0.324 4.664 4.340 -0.001 0.000 0.225 231 L C 1.597 178.463 176.870 -0.007 0.000 1.119 231 L CA 0.710 55.547 54.840 -0.005 0.000 0.871 231 L CB -0.351 41.705 42.059 -0.006 0.000 1.036 231 L HN 0.507 nan 8.230 nan 0.000 0.459 232 G N 1.581 110.378 108.800 -0.004 0.000 2.273 232 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.280 232 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.280 232 G C 0.018 174.914 174.900 -0.008 0.000 1.047 232 G CA 0.459 45.556 45.100 -0.004 0.000 0.869 232 G HN 0.312 nan 8.290 nan 0.000 0.502 233 V N -4.066 115.841 119.914 -0.011 0.000 3.102 233 V HA 0.960 5.080 4.120 -0.001 0.000 0.312 233 V C -2.306 173.774 176.094 -0.024 0.000 1.135 233 V CA -2.890 59.399 62.300 -0.018 0.000 1.022 233 V CB 2.066 33.874 31.823 -0.025 0.000 1.056 233 V HN 0.047 nan 8.190 nan 0.000 0.436 234 P HA 0.260 nan 4.420 nan 0.000 0.269 234 P C 0.488 177.741 177.300 -0.078 0.000 1.215 234 P CA 0.032 63.107 63.100 -0.042 0.000 0.780 234 P CB 0.489 32.164 31.700 -0.042 0.000 0.898 235 E N 1.317 121.464 120.200 -0.089 0.000 2.204 235 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 235 E C 1.842 178.285 176.600 -0.261 0.000 0.990 235 E CA 1.216 57.544 56.400 -0.120 0.000 0.821 235 E CB -0.283 29.376 29.700 -0.068 0.000 0.750 235 E HN 0.487 nan 8.360 nan 0.000 0.477 236 A N 1.737 124.299 122.820 -0.430 0.000 1.972 236 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 236 A C 1.931 179.356 177.584 -0.265 0.000 1.169 236 A CA 1.194 52.848 52.037 -0.638 0.000 0.635 236 A CB -0.166 18.503 19.000 -0.552 0.000 0.810 236 A HN 0.037 nan 8.150 nan 0.000 0.446 237 K N -0.372 119.931 120.400 -0.161 0.000 2.103 237 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 237 K C 1.905 178.455 176.600 -0.082 0.000 1.052 237 K CA 1.309 57.538 56.287 -0.097 0.000 0.945 237 K CB -0.342 32.118 32.500 -0.067 0.000 0.722 237 K HN 0.366 nan 8.250 nan 0.000 0.443 238 V N 2.203 122.067 119.914 -0.084 0.000 2.307 238 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 238 V C 1.751 177.812 176.094 -0.055 0.000 1.045 238 V CA 1.848 64.114 62.300 -0.058 0.000 1.024 238 V CB -0.441 31.354 31.823 -0.046 0.000 0.651 238 V HN 0.228 nan 8.190 nan 0.000 0.449 239 D N -0.143 120.212 120.400 -0.076 0.000 2.097 239 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 239 D C 2.153 178.438 176.300 -0.025 0.000 0.989 239 D CA 1.655 55.628 54.000 -0.044 0.000 0.827 239 D CB -0.170 40.604 40.800 -0.043 0.000 0.966 239 D HN 0.620 nan 8.370 nan 0.000 0.456 240 E N 0.631 120.802 120.200 -0.048 0.000 2.031 240 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 240 E C 2.017 178.603 176.600 -0.023 0.000 0.994 240 E CA 1.219 57.601 56.400 -0.031 0.000 0.800 240 E CB -0.017 29.654 29.700 -0.049 0.000 0.752 240 E HN 0.151 nan 8.360 nan 0.000 0.447 241 A N 0.556 123.354 122.820 -0.036 0.000 1.877 241 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 241 A C 2.494 180.065 177.584 -0.022 0.000 1.186 241 A CA 2.696 54.711 52.037 -0.038 0.000 0.620 241 A CB -1.348 17.620 19.000 -0.053 0.000 0.822 241 A HN 0.563 nan 8.150 nan 0.000 0.443 242 T N -3.511 111.034 114.554 -0.016 0.000 2.821 242 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 242 T C 1.798 176.507 174.700 0.014 0.000 1.046 242 T CA 2.006 64.106 62.100 0.000 0.000 1.139 242 T CB -0.922 67.944 68.868 -0.004 0.000 0.871 242 T HN 0.305 nan 8.240 nan 0.000 0.454 243 T N 1.655 116.218 114.554 0.015 0.000 2.777 243 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 243 T C 1.856 176.607 174.700 0.085 0.000 1.040 243 T CA 1.528 63.654 62.100 0.043 0.000 1.141 243 T CB -0.323 68.587 68.868 0.070 0.000 0.868 243 T HN 0.678 nan 8.240 nan 0.000 0.444 244 E N 0.950 121.181 120.200 0.051 0.000 2.077 244 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 244 E C 2.029 178.657 176.600 0.046 0.000 0.989 244 E CA 1.122 57.548 56.400 0.043 0.000 0.800 244 E CB -0.030 29.673 29.700 0.006 0.000 0.746 244 E HN 0.278 nan 8.360 nan 0.000 0.452 245 N N 0.589 119.308 118.700 0.032 0.000 2.069 245 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 245 N C 1.650 177.206 175.510 0.078 0.000 1.031 245 N CA 1.536 54.604 53.050 0.030 0.000 0.852 245 N CB -0.564 37.937 38.487 0.023 0.000 1.018 245 N HN 0.289 nan 8.380 nan 0.000 0.423 246 A N 1.188 124.095 122.820 0.144 0.000 1.930 246 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 246 A C 2.262 180.101 177.584 0.425 0.000 1.175 246 A CA 1.062 53.285 52.037 0.310 0.000 0.627 246 A CB -0.345 18.776 19.000 0.201 0.000 0.815 246 A HN 0.217 nan 8.150 nan 0.000 0.443 247 R N -0.972 119.717 120.500 0.314 0.000 2.073 247 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 247 R C 2.546 178.888 176.300 0.070 0.000 1.134 247 R CA 1.551 57.783 56.100 0.220 0.000 0.952 247 R CB -0.310 30.078 30.300 0.147 0.000 0.850 247 R HN 0.562 nan 8.270 nan 0.000 0.433 248 R N 0.946 121.470 120.500 0.040 0.000 2.081 248 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 248 R C 2.142 178.395 176.300 -0.078 0.000 1.131 248 R CA 1.485 57.571 56.100 -0.024 0.000 0.960 248 R CB -0.199 30.084 30.300 -0.027 0.000 0.856 248 R HN 0.191 nan 8.270 nan 0.000 0.436 249 I N -0.242 120.254 120.570 -0.123 0.000 2.163 249 I HA -0.243 3.926 4.170 -0.001 0.000 0.240 249 I C 1.597 177.468 176.117 -0.411 0.000 1.081 249 I CA 1.338 62.432 61.300 -0.344 0.000 1.353 249 I CB -0.152 37.484 38.000 -0.608 0.000 1.054 249 I HN 0.129 nan 8.210 nan 0.000 0.407 250 F N -0.196 119.748 119.950 -0.010 0.000 2.446 250 F HA 0.116 4.643 4.527 -0.001 0.000 0.292 250 F C 1.995 177.646 175.800 -0.248 0.000 1.096 250 F CA 0.688 58.639 58.000 -0.081 0.000 1.438 250 F CB -0.230 38.768 39.000 -0.003 0.000 1.107 250 F HN -0.130 nan 8.300 nan 0.000 0.546 251 L N -0.907 120.236 121.223 -0.134 0.000 2.513 251 L HA 0.141 4.481 4.340 -0.001 0.000 0.222 251 L C 0.589 177.352 176.870 -0.178 0.000 1.096 251 L CA 0.099 54.754 54.840 -0.309 0.000 0.857 251 L CB -0.186 41.571 42.059 -0.504 0.000 1.026 251 L HN -0.033 nan 8.230 nan 0.000 0.469 252 E N 1.094 121.227 120.200 -0.111 0.000 2.384 252 E HA 0.088 4.438 4.350 -0.001 0.000 0.266 252 E C -0.435 176.124 176.600 -0.069 0.000 1.012 252 E CA -0.346 56.006 56.400 -0.080 0.000 0.901 252 E CB 1.111 30.772 29.700 -0.065 0.000 0.967 252 E HN -0.133 nan 8.360 nan 0.000 0.435 253 V N 5.228 125.110 119.914 -0.054 0.000 2.540 253 V HA -0.036 4.084 4.120 -0.001 0.000 0.297 253 V C 0.251 176.324 176.094 -0.034 0.000 1.024 253 V CA 0.617 62.894 62.300 -0.038 0.000 1.105 253 V CB 0.349 32.155 31.823 -0.028 0.000 0.938 253 V HN 0.610 nan 8.190 nan 0.000 0.482 254 K N 3.969 124.352 120.400 -0.028 0.000 2.156 254 K HA 0.482 4.801 4.320 -0.001 0.000 0.254 254 K C 0.107 176.696 176.600 -0.018 0.000 0.950 254 K CA -0.760 55.511 56.287 -0.027 0.000 0.849 254 K CB 1.935 34.417 32.500 -0.029 0.000 1.100 254 K HN 0.654 nan 8.250 nan 0.000 0.434 255 E N 0.000 120.188 120.200 -0.019 0.000 2.725 255 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 255 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 255 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440