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 1s7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYPYYIVDA FAEEVFKGNP AAVYVLEKWL PEAVMQNIAI ENNLSETAFT DATA SEQUENCE VKEGQSYALR WFTPEREIDL CGHATLATAF VLFNYYSVAE ETLHFTSQSG DATA SEQUENCE PLAVTKKEEY YYLDFPYILP ERIPILPEYE AALGTKIYEA YLGRDLFFVL DATA SEQUENCE KDEETVAKIT PDFSALKALD LGVGVIVTAS GDSVDFVSRT FFPKLRINED DATA SEQUENCE PVCGSAHANL IPYWGKRLNQ TTLSAYQVSP RGGFLTCEVK ENRVIIGGTA DATA SEQUENCE KLFAKGEAYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.498 176.300 0.330 0.000 1.140 1 M CA 0.000 55.467 55.300 0.278 0.000 0.988 1 M CB 0.000 32.739 32.600 0.232 0.000 1.302 2 S N 0.682 116.423 115.700 0.068 0.000 2.433 2 S HA 0.645 5.118 4.470 0.005 0.000 0.310 2 S C -1.722 172.758 174.600 -0.201 0.000 1.097 2 S CA -0.240 57.939 58.200 -0.034 0.000 1.103 2 S CB 0.432 63.638 63.200 0.009 0.000 0.992 2 S HN 0.247 nan 8.310 nan 0.000 0.469 3 Y N 4.748 125.009 120.300 -0.065 0.000 2.363 3 Y HA 0.398 4.952 4.550 0.006 0.000 0.325 3 Y C -2.348 173.559 175.900 0.011 0.000 0.984 3 Y CA -2.268 55.872 58.100 0.066 0.000 1.248 3 Y CB 1.289 39.887 38.460 0.230 0.000 1.116 3 Y HN 0.517 nan 8.280 nan 0.000 0.470 4 P HA 0.079 nan 4.420 nan 0.000 0.269 4 P C -1.181 176.005 177.300 -0.190 0.000 1.209 4 P CA 0.255 63.269 63.100 -0.143 0.000 0.776 4 P CB 0.403 32.079 31.700 -0.040 0.000 0.876 5 Y N 0.082 120.067 120.300 -0.525 0.000 2.625 5 Y HA 0.764 5.317 4.550 0.006 0.000 0.338 5 Y C -1.776 173.734 175.900 -0.650 0.000 1.123 5 Y CA -1.471 56.218 58.100 -0.685 0.000 1.046 5 Y CB 0.915 38.635 38.460 -1.233 0.000 1.299 5 Y HN 0.268 nan 8.280 nan 0.000 0.464 6 Y N 1.635 121.872 120.300 -0.106 0.000 2.524 6 Y HA 0.676 5.229 4.550 0.005 0.000 0.347 6 Y C -1.048 174.899 175.900 0.079 0.000 1.005 6 Y CA -1.589 56.464 58.100 -0.077 0.000 1.025 6 Y CB 2.180 40.566 38.460 -0.124 0.000 1.275 6 Y HN 0.493 nan 8.280 nan 0.000 0.460 7 I N 3.948 124.660 120.570 0.237 0.000 2.411 7 I HA 0.431 4.604 4.170 0.005 0.000 0.284 7 I C -0.724 175.523 176.117 0.217 0.000 1.012 7 I CA -0.765 60.683 61.300 0.247 0.000 1.119 7 I CB 1.227 39.450 38.000 0.371 0.000 1.261 7 I HN 0.410 nan 8.210 nan 0.000 0.448 8 V N 5.450 125.440 119.914 0.128 0.000 2.680 8 V HA 0.606 4.729 4.120 0.005 0.000 0.309 8 V C -0.885 175.184 176.094 -0.041 0.000 1.052 8 V CA -0.502 61.801 62.300 0.006 0.000 0.908 8 V CB 2.558 34.311 31.823 -0.116 0.000 1.001 8 V HN 0.570 nan 8.190 nan 0.000 0.431 9 D N 5.488 125.827 120.400 -0.101 0.000 2.428 9 D HA 0.555 5.199 4.640 0.005 0.000 0.221 9 D C 0.405 176.618 176.300 -0.145 0.000 1.123 9 D CA 0.338 54.292 54.000 -0.076 0.000 0.869 9 D CB 1.412 42.170 40.800 -0.071 0.000 1.032 9 D HN 0.981 nan 8.370 nan 0.000 0.506 10 A N 1.926 124.702 122.820 -0.073 0.000 2.440 10 A HA 0.384 4.707 4.320 0.005 0.000 0.251 10 A C 0.320 177.911 177.584 0.011 0.000 1.089 10 A CA -0.181 51.763 52.037 -0.155 0.000 0.779 10 A CB -0.216 18.761 19.000 -0.037 0.000 1.022 10 A HN 0.638 nan 8.150 nan 0.000 0.492 11 F N -1.282 118.594 119.950 -0.122 0.000 2.926 11 F HA -0.209 4.321 4.527 0.005 0.000 0.288 11 F C 0.853 176.579 175.800 -0.124 0.000 0.756 11 F CA 0.837 58.765 58.000 -0.121 0.000 1.292 11 F CB -1.666 37.254 39.000 -0.133 0.000 1.482 11 F HN 0.939 nan 8.300 nan 0.000 0.400 12 A N -0.108 122.689 122.820 -0.038 0.000 2.365 12 A HA 0.680 5.003 4.320 0.005 0.000 0.318 12 A C 0.830 178.366 177.584 -0.079 0.000 1.091 12 A CA -0.407 51.607 52.037 -0.039 0.000 0.763 12 A CB 1.388 20.362 19.000 -0.044 0.000 1.248 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 E N 0.197 120.374 120.200 -0.040 0.000 2.340 13 E HA 0.014 4.367 4.350 0.005 0.000 0.194 13 E C 0.159 176.734 176.600 -0.042 0.000 0.996 13 E CA 0.792 57.162 56.400 -0.050 0.000 0.869 13 E CB 0.330 30.015 29.700 -0.025 0.000 0.835 13 E HN 0.849 nan 8.360 nan 0.000 0.493 14 E N -0.590 119.590 120.200 -0.033 0.000 2.429 14 E HA 0.342 4.695 4.350 0.005 0.000 0.276 14 E C -0.236 176.311 176.600 -0.087 0.000 0.953 14 E CA -0.975 55.397 56.400 -0.046 0.000 0.787 14 E CB 1.673 31.367 29.700 -0.011 0.000 1.307 14 E HN -0.092 nan 8.360 nan 0.000 0.458 15 V N -0.470 119.332 119.914 -0.187 0.000 3.096 15 V HA 0.233 4.356 4.120 0.005 0.000 0.306 15 V C 0.473 176.346 176.094 -0.368 0.000 1.088 15 V CA 0.318 62.404 62.300 -0.356 0.000 1.129 15 V CB -0.863 30.619 31.823 -0.570 0.000 1.014 15 V HN 1.048 nan 8.190 nan 0.000 0.486 16 F N -1.423 118.517 119.950 -0.016 0.000 2.544 16 F HA -0.199 4.333 4.527 0.009 0.000 0.389 16 F C 1.043 176.828 175.800 -0.025 0.000 0.588 16 F CA 1.326 59.298 58.000 -0.048 0.000 1.461 16 F CB -1.427 37.566 39.000 -0.012 0.000 1.995 16 F HN 0.639 nan 8.300 nan 0.000 0.282 17 K N 0.587 121.048 120.400 0.102 0.000 2.380 17 K HA 0.686 5.009 4.320 0.005 0.000 0.243 17 K C 1.012 177.631 176.600 0.032 0.000 1.071 17 K CA -0.342 55.990 56.287 0.076 0.000 0.942 17 K CB 1.177 33.724 32.500 0.078 0.000 1.324 17 K HN 0.066 nan 8.250 nan 0.000 0.517 18 G N 1.297 110.112 108.800 0.025 0.000 2.578 18 G HA2 -0.293 3.670 3.960 0.005 0.000 0.275 18 G HA3 -0.293 3.670 3.960 0.005 0.000 0.275 18 G C -0.547 174.360 174.900 0.012 0.000 1.271 18 G CA -0.054 45.061 45.100 0.026 0.000 0.941 18 G HN 0.582 nan 8.290 nan 0.000 0.564 19 N N 1.650 120.375 118.700 0.042 0.000 2.442 19 N HA 0.549 5.293 4.740 0.005 0.000 0.274 19 N C -2.552 173.019 175.510 0.102 0.000 1.002 19 N CA -1.678 51.362 53.050 -0.017 0.000 0.910 19 N CB 2.455 40.823 38.487 -0.198 0.000 1.244 19 N HN 0.437 nan 8.380 nan 0.000 0.492 20 P HA 0.380 nan 4.420 nan 0.000 0.279 20 P C -1.412 176.002 177.300 0.190 0.000 1.239 20 P CA -0.412 62.745 63.100 0.095 0.000 0.789 20 P CB 1.426 33.133 31.700 0.013 0.000 0.933 21 A N 1.868 124.770 122.820 0.136 0.000 2.589 21 A HA 0.690 5.013 4.320 0.005 0.000 0.296 21 A C -1.263 176.370 177.584 0.083 0.000 1.062 21 A CA -0.694 51.406 52.037 0.105 0.000 0.686 21 A CB 1.365 20.368 19.000 0.005 0.000 1.282 21 A HN 0.535 nan 8.150 nan 0.000 0.404 22 A N 0.552 123.418 122.820 0.076 0.000 2.292 22 A HA 0.733 5.056 4.320 0.005 0.000 0.319 22 A C -0.136 177.479 177.584 0.052 0.000 1.206 22 A CA -0.074 52.014 52.037 0.086 0.000 0.835 22 A CB 0.821 19.873 19.000 0.087 0.000 1.164 22 A HN 2.287 nan 8.150 nan 0.000 0.505 23 V N 2.067 122.019 119.914 0.063 0.000 2.540 23 V HA 0.767 4.890 4.120 0.005 0.000 0.302 23 V C -1.857 174.260 176.094 0.039 0.000 1.035 23 V CA -0.655 61.657 62.300 0.021 0.000 0.873 23 V CB 1.283 33.100 31.823 -0.010 0.000 0.992 23 V HN 0.699 nan 8.190 nan 0.000 0.428 24 Y N 4.199 124.397 120.300 -0.170 0.000 2.345 24 Y HA 0.615 5.167 4.550 0.004 0.000 0.331 24 Y C 0.197 176.090 175.900 -0.011 0.000 0.959 24 Y CA -0.764 57.322 58.100 -0.023 0.000 1.204 24 Y CB 2.132 40.564 38.460 -0.047 0.000 1.135 24 Y HN 0.578 nan 8.280 nan 0.000 0.477 25 V N 6.405 126.366 119.914 0.079 0.000 2.339 25 V HA 0.270 4.393 4.120 0.005 0.000 0.261 25 V C 0.048 176.146 176.094 0.008 0.000 1.058 25 V CA -0.574 61.649 62.300 -0.128 0.000 0.897 25 V CB -0.195 31.245 31.823 -0.639 0.000 1.052 25 V HN 0.565 nan 8.190 nan 0.000 0.480 26 L N 4.205 125.428 121.223 -0.000 0.000 2.360 26 L HA 0.478 4.821 4.340 0.005 0.000 0.271 26 L C 1.479 178.296 176.870 -0.089 0.000 1.057 26 L CA -0.485 54.370 54.840 0.025 0.000 0.803 26 L CB 1.131 43.205 42.059 0.026 0.000 1.207 26 L HN 0.705 nan 8.230 nan 0.000 0.445 27 E N 1.185 121.358 120.200 -0.044 0.000 2.442 27 E HA 0.023 4.376 4.350 0.005 0.000 0.195 27 E C -0.296 176.241 176.600 -0.105 0.000 1.030 27 E CA 0.194 56.555 56.400 -0.065 0.000 0.869 27 E CB 0.246 29.928 29.700 -0.029 0.000 0.857 27 E HN 0.648 nan 8.360 nan 0.000 0.505 28 K N -0.551 119.779 120.400 -0.116 0.000 2.579 28 K HA 0.286 4.610 4.320 0.005 0.000 0.284 28 K C -1.720 174.819 176.600 -0.102 0.000 0.990 28 K CA -1.022 55.197 56.287 -0.113 0.000 0.880 28 K CB 0.369 32.870 32.500 0.002 0.000 1.488 28 K HN -0.025 nan 8.250 nan 0.000 0.425 29 W N 1.811 123.140 121.300 0.047 0.000 2.238 29 W HA 0.330 4.993 4.660 0.004 0.000 0.321 29 W C 0.075 176.595 176.519 0.002 0.000 1.293 29 W CA -0.699 56.661 57.345 0.024 0.000 1.204 29 W CB 0.680 30.143 29.460 0.006 0.000 1.167 29 W HN 0.241 nan 8.180 nan 0.000 0.553 30 L N 5.090 126.496 121.223 0.306 0.000 2.439 30 L HA 0.401 4.744 4.340 0.005 0.000 0.259 30 L C -1.743 175.132 176.870 0.008 0.000 1.129 30 L CA -2.052 52.840 54.840 0.087 0.000 0.803 30 L CB 0.256 42.271 42.059 -0.074 0.000 1.161 30 L HN 0.109 nan 8.230 nan 0.000 0.462 31 P HA -0.020 nan 4.420 nan 0.000 0.269 31 P C 0.126 177.326 177.300 -0.166 0.000 1.215 31 P CA -0.193 62.858 63.100 -0.082 0.000 0.780 31 P CB 0.634 32.292 31.700 -0.070 0.000 0.898 32 E N 3.026 123.144 120.200 -0.137 0.000 2.070 32 E HA -0.272 4.081 4.350 0.005 0.000 0.197 32 E C 1.734 178.205 176.600 -0.214 0.000 1.004 32 E CA 2.264 58.581 56.400 -0.139 0.000 0.805 32 E CB -1.043 28.634 29.700 -0.039 0.000 0.744 32 E HN 0.384 nan 8.360 nan 0.000 0.451 33 A N 0.531 123.259 122.820 -0.153 0.000 1.873 33 A HA -0.190 4.133 4.320 0.005 0.000 0.218 33 A C 2.600 180.046 177.584 -0.230 0.000 1.193 33 A CA 2.103 54.051 52.037 -0.149 0.000 0.629 33 A CB -1.074 17.869 19.000 -0.096 0.000 0.826 33 A HN 0.233 nan 8.150 nan 0.000 0.447 34 V N -0.059 119.704 119.914 -0.251 0.000 2.332 34 V HA -0.344 3.779 4.120 0.005 0.000 0.248 34 V C 2.636 178.449 176.094 -0.469 0.000 1.055 34 V CA 2.317 64.439 62.300 -0.297 0.000 1.038 34 V CB -0.788 30.878 31.823 -0.261 0.000 0.651 34 V HN 0.572 nan 8.190 nan 0.000 0.450 35 M N -0.732 118.433 119.600 -0.724 0.000 2.229 35 M HA -0.183 4.300 4.480 0.005 0.000 0.264 35 M C 2.341 177.975 176.300 -1.109 0.000 1.063 35 M CA 1.720 56.244 55.300 -1.294 0.000 1.114 35 M CB -0.368 31.084 32.600 -1.913 0.000 1.387 35 M HN 0.339 nan 8.290 nan 0.000 0.420 36 Q N 1.209 120.502 119.800 -0.845 0.000 2.046 36 Q HA -0.113 4.230 4.340 0.005 0.000 0.200 36 Q C 1.328 177.204 176.000 -0.206 0.000 0.975 36 Q CA 1.960 57.515 55.803 -0.413 0.000 0.836 36 Q CB -0.275 28.374 28.738 -0.149 0.000 0.896 36 Q HN 0.542 nan 8.270 nan 0.000 0.428 37 N N -0.650 117.926 118.700 -0.207 0.000 2.223 37 N HA -0.102 4.641 4.740 0.005 0.000 0.185 37 N C 1.593 177.034 175.510 -0.115 0.000 1.016 37 N CA 1.179 54.152 53.050 -0.129 0.000 0.863 37 N CB -0.090 38.322 38.487 -0.123 0.000 0.983 37 N HN 0.274 nan 8.380 nan 0.000 0.429 38 I N 0.726 121.196 120.570 -0.166 0.000 2.315 38 I HA -0.200 3.973 4.170 0.005 0.000 0.248 38 I C 2.369 178.466 176.117 -0.033 0.000 1.117 38 I CA 0.558 61.789 61.300 -0.115 0.000 1.404 38 I CB -0.208 37.692 38.000 -0.167 0.000 1.071 38 I HN 0.170 nan 8.210 nan 0.000 0.419 39 A N 0.913 123.736 122.820 0.005 0.000 1.929 39 A HA -0.109 4.214 4.320 0.005 0.000 0.216 39 A C 2.270 179.884 177.584 0.051 0.000 1.176 39 A CA 1.204 53.288 52.037 0.078 0.000 0.628 39 A CB -0.629 18.479 19.000 0.179 0.000 0.816 39 A HN 0.345 nan 8.150 nan 0.000 0.444 40 I N -0.708 119.875 120.570 0.022 0.000 2.202 40 I HA -0.225 3.949 4.170 0.005 0.000 0.242 40 I C 2.551 178.674 176.117 0.010 0.000 1.091 40 I CA 1.686 62.997 61.300 0.019 0.000 1.368 40 I CB -0.310 37.693 38.000 0.005 0.000 1.058 40 I HN 0.375 nan 8.210 nan 0.000 0.410 41 E N 2.282 122.479 120.200 -0.005 0.000 2.033 41 E HA -0.277 4.076 4.350 0.005 0.000 0.199 41 E C 1.631 178.231 176.600 0.000 0.000 1.011 41 E CA 2.348 58.744 56.400 -0.006 0.000 0.815 41 E CB -0.372 29.315 29.700 -0.021 0.000 0.755 41 E HN 0.616 nan 8.360 nan 0.000 0.451 42 N N 0.112 118.809 118.700 -0.004 0.000 2.515 42 N HA -0.112 4.631 4.740 0.005 0.000 0.185 42 N C 0.175 175.696 175.510 0.019 0.000 1.109 42 N CA 0.909 53.958 53.050 -0.002 0.000 0.903 42 N CB -0.415 38.056 38.487 -0.027 0.000 0.969 42 N HN 0.205 nan 8.380 nan 0.000 0.450 43 N N -0.856 117.859 118.700 0.025 0.000 2.686 43 N HA -0.176 4.568 4.740 0.005 0.000 0.249 43 N C -1.100 174.432 175.510 0.036 0.000 1.082 43 N CA 0.513 53.582 53.050 0.031 0.000 0.725 43 N CB -1.222 37.279 38.487 0.022 0.000 1.009 43 N HN 0.468 nan 8.380 nan 0.000 0.545 44 L N -1.135 120.117 121.223 0.048 0.000 2.454 44 L HA 0.224 4.567 4.340 0.005 0.000 0.256 44 L C 1.836 178.752 176.870 0.076 0.000 1.136 44 L CA -0.175 54.699 54.840 0.057 0.000 0.804 44 L CB 0.705 42.803 42.059 0.066 0.000 1.181 44 L HN 0.078 nan 8.230 nan 0.000 0.469 45 S N -0.137 115.616 115.700 0.089 0.000 2.377 45 S HA -0.169 4.304 4.470 0.005 0.000 0.224 45 S C 0.386 175.069 174.600 0.139 0.000 1.042 45 S CA 1.612 59.877 58.200 0.108 0.000 1.086 45 S CB 0.023 63.312 63.200 0.148 0.000 0.995 45 S HN 0.646 nan 8.310 nan 0.000 0.428 46 E N -1.102 119.199 120.200 0.168 0.000 2.383 46 E HA 0.511 4.864 4.350 0.005 0.000 0.275 46 E C -1.474 175.210 176.600 0.139 0.000 0.918 46 E CA -0.357 56.141 56.400 0.163 0.000 0.764 46 E CB 2.286 32.067 29.700 0.135 0.000 1.252 46 E HN 0.034 nan 8.360 nan 0.000 0.449 47 T N 1.185 115.844 114.554 0.175 0.000 2.833 47 T HA 0.678 5.031 4.350 0.005 0.000 0.297 47 T C -0.928 173.778 174.700 0.011 0.000 1.015 47 T CA -0.645 61.481 62.100 0.043 0.000 0.963 47 T CB 1.093 69.960 68.868 -0.003 0.000 0.955 47 T HN 0.481 nan 8.240 nan 0.000 0.449 48 A N 3.686 126.450 122.820 -0.094 0.000 2.274 48 A HA 0.805 5.128 4.320 0.005 0.000 0.309 48 A C -0.825 176.608 177.584 -0.252 0.000 1.226 48 A CA -0.474 51.513 52.037 -0.084 0.000 0.853 48 A CB 0.049 19.004 19.000 -0.075 0.000 1.146 48 A HN 0.723 nan 8.150 nan 0.000 0.518 49 F N 1.041 121.072 119.950 0.134 0.000 2.482 49 F HA 0.645 5.175 4.527 0.004 0.000 0.331 49 F C 0.715 176.597 175.800 0.137 0.000 1.115 49 F CA -0.209 57.906 58.000 0.193 0.000 0.955 49 F CB 2.615 41.818 39.000 0.338 0.000 1.136 49 F HN 0.508 nan 8.300 nan 0.000 0.452 50 T N 2.499 117.112 114.554 0.099 0.000 2.903 50 T HA 0.733 5.086 4.350 0.005 0.000 0.299 50 T C -1.867 172.657 174.700 -0.294 0.000 1.093 50 T CA -0.664 61.415 62.100 -0.035 0.000 1.002 50 T CB 1.691 70.575 68.868 0.027 0.000 1.127 50 T HN 0.531 nan 8.240 nan 0.000 0.488 51 V N 4.810 124.517 119.914 -0.345 0.000 2.655 51 V HA 0.536 4.660 4.120 0.005 0.000 0.301 51 V C -0.402 175.586 176.094 -0.178 0.000 1.082 51 V CA -0.937 61.115 62.300 -0.413 0.000 0.899 51 V CB 1.698 32.939 31.823 -0.970 0.000 1.014 51 V HN 0.976 nan 8.190 nan 0.000 0.429 52 K N 5.168 125.456 120.400 -0.186 0.000 2.430 52 K HA 0.138 4.461 4.320 0.005 0.000 0.280 52 K C -0.170 176.251 176.600 -0.299 0.000 1.063 52 K CA 0.477 56.470 56.287 -0.490 0.000 1.071 52 K CB 0.288 32.442 32.500 -0.577 0.000 0.899 52 K HN 0.753 nan 8.250 nan 0.000 0.473 53 E N 3.634 123.686 120.200 -0.247 0.000 2.376 53 E HA 0.193 4.546 4.350 0.005 0.000 0.236 53 E C 0.358 176.880 176.600 -0.130 0.000 0.962 53 E CA -0.207 56.123 56.400 -0.118 0.000 0.768 53 E CB 1.192 30.891 29.700 -0.002 0.000 1.236 53 E HN 1.025 nan 8.360 nan 0.000 0.431 54 G N 3.310 112.024 108.800 -0.143 0.000 3.127 54 G HA2 -0.404 3.559 3.960 0.005 0.000 0.280 54 G HA3 -0.404 3.559 3.960 0.005 0.000 0.280 54 G C 0.719 175.518 174.900 -0.169 0.000 1.491 54 G CA 0.471 45.499 45.100 -0.120 0.000 1.029 54 G HN 0.542 nan 8.290 nan 0.000 0.582 55 Q N -0.396 119.312 119.800 -0.154 0.000 2.185 55 Q HA 0.587 4.930 4.340 0.005 0.000 0.234 55 Q C 0.749 176.644 176.000 -0.174 0.000 0.819 55 Q CA 0.730 56.442 55.803 -0.153 0.000 0.961 55 Q CB 0.948 29.642 28.738 -0.074 0.000 1.140 55 Q HN 0.475 nan 8.270 nan 0.000 0.492 56 S N 0.041 115.632 115.700 -0.182 0.000 2.718 56 S HA 0.565 5.038 4.470 0.005 0.000 0.300 56 S C -1.349 173.106 174.600 -0.242 0.000 1.117 56 S CA -0.512 57.618 58.200 -0.116 0.000 1.002 56 S CB 0.685 63.884 63.200 -0.001 0.000 1.092 56 S HN 0.239 nan 8.310 nan 0.000 0.542 57 Y N 0.899 121.142 120.300 -0.096 0.000 2.328 57 Y HA 0.521 5.074 4.550 0.005 0.000 0.333 57 Y C 0.358 176.384 175.900 0.209 0.000 0.958 57 Y CA -0.781 57.321 58.100 0.002 0.000 1.167 57 Y CB 1.034 39.459 38.460 -0.057 0.000 1.151 57 Y HN 0.760 nan 8.280 nan 0.000 0.470 58 A N 5.513 128.517 122.820 0.306 0.000 2.451 58 A HA 0.384 4.707 4.320 0.005 0.000 0.266 58 A C -0.461 177.348 177.584 0.374 0.000 1.119 58 A CA -0.146 52.106 52.037 0.360 0.000 0.786 58 A CB -0.078 19.217 19.000 0.493 0.000 1.061 58 A HN 0.855 nan 8.150 nan 0.000 0.503 59 L N 2.350 123.664 121.223 0.151 0.000 2.344 59 L HA 0.758 5.101 4.340 0.005 0.000 0.272 59 L C 0.268 176.889 176.870 -0.414 0.000 1.035 59 L CA -0.749 53.954 54.840 -0.229 0.000 0.807 59 L CB 1.641 43.293 42.059 -0.679 0.000 1.237 59 L HN 0.874 nan 8.230 nan 0.000 0.442 60 R N 2.089 122.278 120.500 -0.518 0.000 2.515 60 R HA 0.381 4.724 4.340 0.005 0.000 0.278 60 R C -1.963 174.199 176.300 -0.230 0.000 1.107 60 R CA -0.326 55.573 56.100 -0.334 0.000 0.945 60 R CB 1.324 31.685 30.300 0.103 0.000 1.219 60 R HN 0.460 nan 8.270 nan 0.000 0.434 61 W N 5.144 126.450 121.300 0.008 0.000 2.666 61 W HA 0.525 5.188 4.660 0.005 0.000 0.334 61 W C -0.813 175.624 176.519 -0.136 0.000 1.051 61 W CA -0.750 56.624 57.345 0.049 0.000 1.224 61 W CB 1.466 30.905 29.460 -0.036 0.000 1.405 61 W HN 0.347 nan 8.180 nan 0.000 0.513 62 F N 0.908 121.073 119.950 0.358 0.000 2.569 62 F HA 0.361 4.890 4.527 0.004 0.000 0.312 62 F C 0.610 176.515 175.800 0.175 0.000 1.109 62 F CA -0.699 57.442 58.000 0.234 0.000 0.919 62 F CB 2.153 41.299 39.000 0.245 0.000 1.211 62 F HN 0.087 nan 8.300 nan 0.000 0.446 63 T N -0.899 113.823 114.554 0.281 0.000 2.937 63 T HA 0.444 4.797 4.350 0.005 0.000 0.283 63 T C -2.339 172.462 174.700 0.168 0.000 1.012 63 T CA -2.346 59.863 62.100 0.181 0.000 0.997 63 T CB 1.999 70.925 68.868 0.097 0.000 1.136 63 T HN 0.216 nan 8.240 nan 0.000 0.551 64 P HA -0.044 nan 4.420 nan 0.000 0.222 64 P C 1.047 178.393 177.300 0.078 0.000 1.142 64 P CA 1.037 64.188 63.100 0.085 0.000 0.788 64 P CB 0.146 31.880 31.700 0.057 0.000 0.767 65 E N -1.008 119.239 120.200 0.079 0.000 2.045 65 E HA 0.011 4.364 4.350 0.005 0.000 0.190 65 E C 0.576 177.227 176.600 0.085 0.000 0.968 65 E CA 0.737 57.175 56.400 0.064 0.000 0.813 65 E CB 0.157 29.883 29.700 0.043 0.000 0.780 65 E HN 0.190 nan 8.360 nan 0.000 0.455 66 R N -0.195 120.369 120.500 0.107 0.000 2.855 66 R HA 0.228 4.571 4.340 0.005 0.000 0.274 66 R C -1.390 174.960 176.300 0.083 0.000 0.997 66 R CA -0.744 55.435 56.100 0.132 0.000 0.856 66 R CB -0.000 30.341 30.300 0.068 0.000 1.378 66 R HN -0.086 nan 8.270 nan 0.000 0.462 67 E N 0.294 120.451 120.200 -0.073 0.000 2.344 67 E HA 0.353 4.706 4.350 0.005 0.000 0.270 67 E C -0.737 175.748 176.600 -0.193 0.000 1.021 67 E CA -0.550 55.595 56.400 -0.426 0.000 0.887 67 E CB 0.643 29.877 29.700 -0.776 0.000 0.997 67 E HN 0.407 nan 8.360 nan 0.000 0.429 68 I N 3.664 124.155 120.570 -0.131 0.000 2.676 68 I HA 0.120 4.293 4.170 0.005 0.000 0.309 68 I C 0.480 176.550 176.117 -0.079 0.000 0.990 68 I CA -0.328 60.913 61.300 -0.099 0.000 1.168 68 I CB 1.600 39.526 38.000 -0.123 0.000 1.343 68 I HN 0.595 nan 8.210 nan 0.000 0.482 69 D N 3.380 123.704 120.400 -0.126 0.000 2.219 69 D HA 0.072 4.715 4.640 0.005 0.000 0.205 69 D C -0.191 175.900 176.300 -0.348 0.000 0.970 69 D CA 1.397 55.332 54.000 -0.108 0.000 0.851 69 D CB -0.004 40.742 40.800 -0.091 0.000 0.943 69 D HN 0.311 nan 8.370 nan 0.000 0.488 70 L N -1.334 119.476 121.223 -0.689 0.000 2.940 70 L HA 0.237 4.580 4.340 0.005 0.000 0.247 70 L C -2.236 174.058 176.870 -0.960 0.000 0.970 70 L CA -0.420 53.638 54.840 -1.303 0.000 1.003 70 L CB 1.516 43.194 42.059 -0.635 0.000 1.552 70 L HN -0.161 nan 8.230 nan 0.000 0.432 71 C N 2.813 121.416 119.300 -1.160 0.000 2.705 71 C HA 0.630 5.093 4.460 0.005 0.000 0.369 71 C C 1.385 176.240 174.990 -0.225 0.000 1.069 71 C CA -0.012 58.707 59.018 -0.499 0.000 1.260 71 C CB 0.985 28.508 27.740 -0.361 0.000 1.764 71 C HN 1.085 nan 8.230 nan 0.000 0.469 72 G N 1.991 110.840 108.800 0.082 0.000 2.459 72 G HA2 -0.253 3.710 3.960 0.005 0.000 0.217 72 G HA3 -0.253 3.710 3.960 0.005 0.000 0.217 72 G C 1.226 176.295 174.900 0.282 0.000 1.183 72 G CA 1.861 47.144 45.100 0.304 0.000 0.776 72 G HN 1.020 nan 8.290 nan 0.000 0.552 73 H N -0.271 118.945 119.070 0.243 0.000 2.422 73 H HA 0.290 4.849 4.556 0.005 0.000 0.298 73 H C 2.461 177.859 175.328 0.117 0.000 1.098 73 H CA 1.374 57.581 56.048 0.264 0.000 1.315 73 H CB -0.311 29.607 29.762 0.259 0.000 1.382 73 H HN 0.336 nan 8.280 nan 0.000 0.523 74 A N 0.442 122.933 122.820 -0.549 0.000 2.014 74 A HA -0.080 4.243 4.320 0.005 0.000 0.218 74 A C 2.307 179.875 177.584 -0.027 0.000 1.163 74 A CA 1.452 53.315 52.037 -0.291 0.000 0.652 74 A CB -0.755 18.145 19.000 -0.167 0.000 0.808 74 A HN 0.539 nan 8.150 nan 0.000 0.449 75 T N -0.114 114.471 114.554 0.051 0.000 2.851 75 T HA -0.020 4.333 4.350 0.005 0.000 0.262 75 T C 1.850 176.524 174.700 -0.043 0.000 1.043 75 T CA 1.153 63.253 62.100 -0.000 0.000 1.140 75 T CB -0.290 68.622 68.868 0.074 0.000 0.872 75 T HN 0.399 nan 8.240 nan 0.000 0.446 76 L N 0.857 122.082 121.223 0.004 0.000 2.046 76 L HA -0.076 4.267 4.340 0.005 0.000 0.208 76 L C 2.676 179.484 176.870 -0.104 0.000 1.077 76 L CA 1.535 56.354 54.840 -0.035 0.000 0.747 76 L CB -0.502 41.453 42.059 -0.172 0.000 0.896 76 L HN 0.258 nan 8.230 nan 0.000 0.432 77 A N -0.920 121.835 122.820 -0.110 0.000 1.877 77 A HA -0.217 4.106 4.320 0.005 0.000 0.216 77 A C 2.240 179.824 177.584 -0.000 0.000 1.186 77 A CA 2.338 54.327 52.037 -0.080 0.000 0.620 77 A CB -1.167 17.791 19.000 -0.071 0.000 0.822 77 A HN 0.489 nan 8.150 nan 0.000 0.443 78 T N 0.255 114.777 114.554 -0.054 0.000 2.788 78 T HA -0.023 4.330 4.350 0.005 0.000 0.268 78 T C 2.152 176.831 174.700 -0.034 0.000 1.044 78 T CA 1.534 63.581 62.100 -0.088 0.000 1.139 78 T CB -0.389 68.358 68.868 -0.202 0.000 0.867 78 T HN 0.599 nan 8.240 nan 0.000 0.454 79 A N 1.114 123.977 122.820 0.072 0.000 1.873 79 A HA 0.021 4.344 4.320 0.005 0.000 0.215 79 A C 1.991 179.689 177.584 0.190 0.000 1.186 79 A CA 1.250 53.407 52.037 0.201 0.000 0.616 79 A CB -1.003 18.262 19.000 0.443 0.000 0.823 79 A HN 0.498 nan 8.150 nan 0.000 0.442 80 F N 0.973 120.829 119.950 -0.157 0.000 2.120 80 F HA -0.230 4.301 4.527 0.006 0.000 0.300 80 F C 2.263 178.039 175.800 -0.039 0.000 1.095 80 F CA 2.378 60.176 58.000 -0.335 0.000 1.249 80 F CB -0.265 38.395 39.000 -0.566 0.000 0.995 80 F HN 0.136 nan 8.300 nan 0.000 0.480 81 V N 0.388 120.248 119.914 -0.091 0.000 2.548 81 V HA -0.160 3.963 4.120 0.005 0.000 0.249 81 V C 2.073 178.109 176.094 -0.096 0.000 1.055 81 V CA 1.823 64.013 62.300 -0.183 0.000 1.065 81 V CB -0.586 30.990 31.823 -0.412 0.000 0.681 81 V HN 0.473 nan 8.190 nan 0.000 0.462 82 L N -1.107 120.007 121.223 -0.182 0.000 2.056 82 L HA -0.031 4.312 4.340 0.005 0.000 0.207 82 L C 2.546 179.310 176.870 -0.178 0.000 1.078 82 L CA 2.065 56.755 54.840 -0.250 0.000 0.749 82 L CB -0.583 41.112 42.059 -0.607 0.000 0.901 82 L HN 0.296 nan 8.230 nan 0.000 0.433 83 F N 0.112 119.996 119.950 -0.110 0.000 2.134 83 F HA -0.188 4.342 4.527 0.005 0.000 0.299 83 F C 2.362 178.042 175.800 -0.200 0.000 1.097 83 F CA 1.185 59.133 58.000 -0.087 0.000 1.264 83 F CB -0.130 38.903 39.000 0.054 0.000 1.001 83 F HN 0.182 nan 8.300 nan 0.000 0.479 84 N N -1.931 116.645 118.700 -0.207 0.000 2.356 84 N HA -0.014 4.729 4.740 0.005 0.000 0.178 84 N C 0.471 175.474 175.510 -0.846 0.000 1.075 84 N CA 0.763 53.460 53.050 -0.588 0.000 0.889 84 N CB 0.272 38.165 38.487 -0.989 0.000 0.999 84 N HN 0.345 nan 8.380 nan 0.000 0.464 85 Y N -1.959 118.212 120.300 -0.215 0.000 2.448 85 Y HA 0.247 4.801 4.550 0.006 0.000 0.257 85 Y C 0.347 176.007 175.900 -0.401 0.000 1.089 85 Y CA -0.257 57.681 58.100 -0.270 0.000 1.245 85 Y CB 0.346 38.607 38.460 -0.331 0.000 1.282 85 Y HN -0.065 nan 8.280 nan 0.000 0.529 86 Y N -0.242 120.018 120.300 -0.065 0.000 2.660 86 Y HA 0.300 4.853 4.550 0.005 0.000 0.254 86 Y C 0.696 176.566 175.900 -0.049 0.000 1.176 86 Y CA -0.742 57.327 58.100 -0.052 0.000 1.195 86 Y CB 0.529 38.942 38.460 -0.078 0.000 1.190 86 Y HN -0.164 nan 8.280 nan 0.000 0.535 87 S N 1.187 116.896 115.700 0.015 0.000 3.310 87 S HA -0.135 4.338 4.470 0.005 0.000 0.381 87 S C -0.202 174.420 174.600 0.036 0.000 0.908 87 S CA 0.573 58.778 58.200 0.009 0.000 1.333 87 S CB -1.635 61.561 63.200 -0.007 0.000 0.931 87 S HN 0.370 nan 8.310 nan 0.000 0.570 88 V N -0.569 119.364 119.914 0.032 0.000 2.370 88 V HA 0.866 4.990 4.120 0.005 0.000 0.279 88 V C 1.001 177.151 176.094 0.093 0.000 1.029 88 V CA -0.133 62.182 62.300 0.025 0.000 0.870 88 V CB 1.290 33.035 31.823 -0.131 0.000 0.984 88 V HN 0.619 nan 8.190 nan 0.000 0.451 89 A N 3.806 126.669 122.820 0.072 0.000 1.898 89 A HA 0.069 4.392 4.320 0.005 0.000 0.214 89 A C 1.199 178.844 177.584 0.101 0.000 1.183 89 A CA 0.705 52.786 52.037 0.073 0.000 0.622 89 A CB -0.420 18.605 19.000 0.042 0.000 0.824 89 A HN 1.007 nan 8.150 nan 0.000 0.444 90 E N 1.247 121.510 120.200 0.105 0.000 2.415 90 E HA -0.046 4.307 4.350 0.005 0.000 0.262 90 E C 0.167 176.893 176.600 0.209 0.000 1.038 90 E CA 0.480 56.950 56.400 0.116 0.000 0.921 90 E CB 0.296 30.049 29.700 0.088 0.000 0.950 90 E HN 0.725 nan 8.360 nan 0.000 0.438 91 E N 1.517 121.797 120.200 0.134 0.000 2.478 91 E HA -0.015 4.338 4.350 0.005 0.000 0.198 91 E C -0.374 176.331 176.600 0.176 0.000 1.046 91 E CA 0.414 56.873 56.400 0.098 0.000 0.870 91 E CB 0.155 29.856 29.700 0.002 0.000 0.818 91 E HN 0.347 nan 8.360 nan 0.000 0.527 92 T N 1.148 115.808 114.554 0.178 0.000 2.881 92 T HA 0.400 4.753 4.350 0.005 0.000 0.290 92 T C -1.308 173.294 174.700 -0.162 0.000 1.000 92 T CA -0.765 61.379 62.100 0.074 0.000 0.978 92 T CB 1.809 70.644 68.868 -0.056 0.000 0.997 92 T HN -0.030 nan 8.240 nan 0.000 0.443 93 L N 3.952 125.045 121.223 -0.218 0.000 2.317 93 L HA 0.479 4.822 4.340 0.005 0.000 0.281 93 L C -0.464 175.976 176.870 -0.716 0.000 1.024 93 L CA -0.555 53.965 54.840 -0.532 0.000 0.810 93 L CB 0.787 42.459 42.059 -0.645 0.000 1.240 93 L HN 0.660 nan 8.230 nan 0.000 0.427 94 H N 4.852 123.707 119.070 -0.357 0.000 2.539 94 H HA 0.415 4.974 4.556 0.005 0.000 0.332 94 H C -0.975 174.150 175.328 -0.339 0.000 1.031 94 H CA -0.294 55.615 56.048 -0.232 0.000 1.206 94 H CB 1.091 30.807 29.762 -0.077 0.000 1.446 94 H HN 0.310 nan 8.280 nan 0.000 0.496 95 F N 0.722 120.799 119.950 0.211 0.000 2.507 95 F HA 0.279 4.810 4.527 0.006 0.000 0.327 95 F C 0.931 176.817 175.800 0.143 0.000 1.068 95 F CA -0.861 57.239 58.000 0.167 0.000 0.965 95 F CB 1.869 40.943 39.000 0.123 0.000 1.192 95 F HN 0.322 nan 8.300 nan 0.000 0.476 96 T N -1.404 113.342 114.554 0.319 0.000 3.390 96 T HA 0.413 4.766 4.350 0.005 0.000 0.351 96 T C -0.098 174.707 174.700 0.175 0.000 1.759 96 T CA -0.697 61.527 62.100 0.207 0.000 1.561 96 T CB -0.142 68.814 68.868 0.146 0.000 1.011 96 T HN 0.612 nan 8.240 nan 0.000 0.689 97 S N 2.004 117.814 115.700 0.184 0.000 2.661 97 S HA 0.149 4.622 4.470 0.005 0.000 0.265 97 S C 1.584 176.269 174.600 0.142 0.000 1.225 97 S CA -0.437 57.847 58.200 0.140 0.000 0.986 97 S CB 0.767 64.140 63.200 0.289 0.000 1.008 97 S HN 0.771 nan 8.310 nan 0.000 0.565 98 Q N -0.248 119.641 119.800 0.150 0.000 2.369 98 Q HA 0.089 4.432 4.340 0.005 0.000 0.206 98 Q C 0.850 176.923 176.000 0.123 0.000 0.963 98 Q CA 1.190 57.057 55.803 0.106 0.000 0.894 98 Q CB -0.308 28.475 28.738 0.074 0.000 0.965 98 Q HN 0.498 nan 8.270 nan 0.000 0.475 99 S N 0.732 116.543 115.700 0.184 0.000 2.602 99 S HA 0.428 4.901 4.470 0.005 0.000 0.246 99 S C 0.255 174.933 174.600 0.130 0.000 1.009 99 S CA 0.129 58.409 58.200 0.134 0.000 1.052 99 S CB 0.296 63.566 63.200 0.116 0.000 0.778 99 S HN 0.735 nan 8.310 nan 0.000 0.455 100 G N 3.240 112.116 108.800 0.127 0.000 2.814 100 G HA2 -0.158 3.806 3.960 0.005 0.000 0.677 100 G HA3 -0.158 3.806 3.960 0.005 0.000 0.677 100 G C -3.107 171.882 174.900 0.149 0.000 1.429 100 G CA -1.261 43.908 45.100 0.115 0.000 0.868 100 G HN 0.187 nan 8.290 nan 0.000 0.553 101 P HA 0.315 nan 4.420 nan 0.000 0.264 101 P C -0.047 177.371 177.300 0.198 0.000 1.183 101 P CA 0.424 63.625 63.100 0.167 0.000 0.763 101 P CB 0.450 32.221 31.700 0.118 0.000 0.807 102 L N 1.836 123.228 121.223 0.282 0.000 2.354 102 L HA 0.843 5.186 4.340 0.005 0.000 0.264 102 L C -0.080 177.015 176.870 0.376 0.000 1.008 102 L CA -1.031 53.989 54.840 0.299 0.000 0.819 102 L CB 2.275 44.535 42.059 0.335 0.000 1.339 102 L HN 0.367 nan 8.230 nan 0.000 0.420 103 A N 1.595 124.595 122.820 0.300 0.000 2.455 103 A HA 0.852 5.175 4.320 0.005 0.000 0.300 103 A C -1.399 176.331 177.584 0.244 0.000 1.040 103 A CA -0.499 51.686 52.037 0.246 0.000 0.697 103 A CB 1.934 21.068 19.000 0.223 0.000 1.265 103 A HN 0.341 nan 8.150 nan 0.000 0.407 104 V N 1.361 121.438 119.914 0.272 0.000 2.656 104 V HA 0.718 4.841 4.120 0.005 0.000 0.307 104 V C -0.186 176.107 176.094 0.330 0.000 1.051 104 V CA -0.427 62.081 62.300 0.347 0.000 0.893 104 V CB 2.194 34.317 31.823 0.499 0.000 0.999 104 V HN 0.935 nan 8.190 nan 0.000 0.426 105 T N 4.037 118.767 114.554 0.294 0.000 2.812 105 T HA 0.400 4.753 4.350 0.005 0.000 0.282 105 T C -0.462 174.289 174.700 0.084 0.000 0.990 105 T CA -0.610 61.600 62.100 0.184 0.000 0.960 105 T CB 1.362 70.291 68.868 0.102 0.000 0.948 105 T HN 0.667 nan 8.240 nan 0.000 0.438 106 K N 2.850 123.093 120.400 -0.261 0.000 2.248 106 K HA 0.397 4.720 4.320 0.005 0.000 0.281 106 K C -0.558 175.859 176.600 -0.306 0.000 1.054 106 K CA -0.589 55.341 56.287 -0.595 0.000 0.903 106 K CB 0.546 32.235 32.500 -1.350 0.000 1.077 106 K HN 0.455 nan 8.250 nan 0.000 0.474 107 K N 4.630 124.941 120.400 -0.148 0.000 2.656 107 K HA 0.081 4.404 4.320 0.005 0.000 0.241 107 K C -0.976 175.621 176.600 -0.005 0.000 0.967 107 K CA -0.253 56.008 56.287 -0.042 0.000 0.946 107 K CB 0.774 33.284 32.500 0.016 0.000 1.164 107 K HN 0.899 nan 8.250 nan 0.000 0.459 108 E N 0.980 121.137 120.200 -0.070 0.000 3.009 108 E HA -0.234 4.120 4.350 0.005 0.000 0.298 108 E C -0.468 176.088 176.600 -0.073 0.000 1.399 108 E CA 1.858 58.245 56.400 -0.021 0.000 1.638 108 E CB -0.534 29.212 29.700 0.076 0.000 1.915 108 E HN 0.729 nan 8.360 nan 0.000 0.540 109 E N -0.131 120.086 120.200 0.029 0.000 2.403 109 E HA 0.085 4.438 4.350 0.005 0.000 0.188 109 E C -0.365 176.113 176.600 -0.204 0.000 1.056 109 E CA 0.176 56.545 56.400 -0.052 0.000 0.892 109 E CB 0.106 29.802 29.700 -0.008 0.000 1.049 109 E HN 0.189 nan 8.360 nan 0.000 0.465 110 Y N -0.152 119.956 120.300 -0.320 0.000 2.457 110 Y HA 0.328 4.881 4.550 0.005 0.000 0.333 110 Y C -0.299 175.124 175.900 -0.795 0.000 1.119 110 Y CA -0.900 56.964 58.100 -0.394 0.000 1.143 110 Y CB 0.977 39.238 38.460 -0.331 0.000 1.230 110 Y HN -0.113 nan 8.280 nan 0.000 0.469 111 Y N 1.044 121.235 120.300 -0.183 0.000 2.376 111 Y HA 0.468 5.022 4.550 0.006 0.000 0.340 111 Y C -1.341 174.423 175.900 -0.226 0.000 0.965 111 Y CA -1.489 56.556 58.100 -0.093 0.000 1.078 111 Y CB 1.022 39.459 38.460 -0.039 0.000 1.193 111 Y HN 0.412 nan 8.280 nan 0.000 0.452 112 Y N 3.359 123.756 120.300 0.161 0.000 2.335 112 Y HA 0.586 5.139 4.550 0.006 0.000 0.338 112 Y C -0.808 175.193 175.900 0.168 0.000 0.977 112 Y CA -0.920 57.276 58.100 0.160 0.000 1.114 112 Y CB 1.040 39.560 38.460 0.100 0.000 1.182 112 Y HN 0.384 nan 8.280 nan 0.000 0.463 113 L N 3.354 124.751 121.223 0.290 0.000 2.330 113 L HA 0.498 4.841 4.340 0.005 0.000 0.271 113 L C -0.663 176.274 176.870 0.111 0.000 1.013 113 L CA -0.899 54.038 54.840 0.163 0.000 0.816 113 L CB 1.731 43.895 42.059 0.175 0.000 1.287 113 L HN 0.690 nan 8.230 nan 0.000 0.435 114 D N -0.437 119.899 120.400 -0.106 0.000 2.498 114 D HA 0.692 5.335 4.640 0.005 0.000 0.247 114 D C -1.120 174.997 176.300 -0.306 0.000 1.070 114 D CA -0.315 53.660 54.000 -0.042 0.000 0.842 114 D CB 1.406 42.224 40.800 0.031 0.000 1.361 114 D HN 0.115 nan 8.370 nan 0.000 0.484 115 F N 0.181 120.215 119.950 0.141 0.000 2.599 115 F HA 0.490 5.020 4.527 0.005 0.000 0.311 115 F C -2.246 173.623 175.800 0.117 0.000 1.076 115 F CA -2.351 55.719 58.000 0.117 0.000 0.937 115 F CB 2.311 41.376 39.000 0.108 0.000 1.282 115 F HN 0.162 nan 8.300 nan 0.000 0.460 116 P HA -0.112 nan 4.420 nan 0.000 0.266 116 P C -1.029 176.404 177.300 0.222 0.000 1.195 116 P CA 0.186 63.418 63.100 0.221 0.000 0.768 116 P CB 0.406 32.209 31.700 0.172 0.000 0.838 117 Y N 4.253 124.609 120.300 0.093 0.000 2.585 117 Y HA 0.308 4.862 4.550 0.006 0.000 0.354 117 Y C 0.043 175.959 175.900 0.027 0.000 1.024 117 Y CA -0.068 58.070 58.100 0.063 0.000 1.321 117 Y CB -0.433 38.056 38.460 0.048 0.000 1.151 117 Y HN 0.163 nan 8.280 nan 0.000 0.525 118 I N 8.301 128.840 120.570 -0.053 0.000 2.464 118 I HA 0.140 4.313 4.170 0.005 0.000 0.277 118 I C -1.041 174.959 176.117 -0.195 0.000 1.040 118 I CA -0.971 60.305 61.300 -0.040 0.000 1.153 118 I CB 1.109 39.093 38.000 -0.026 0.000 1.274 118 I HN 0.392 nan 8.210 nan 0.000 0.469 119 L N 9.859 130.995 121.223 -0.145 0.000 2.418 119 L HA 0.399 4.742 4.340 0.005 0.000 0.274 119 L C -1.923 174.802 176.870 -0.242 0.000 1.135 119 L CA -1.112 53.584 54.840 -0.239 0.000 0.870 119 L CB 0.170 42.177 42.059 -0.087 0.000 1.154 119 L HN 0.323 nan 8.230 nan 0.000 0.462 120 P HA 0.102 nan 4.420 nan 0.000 0.275 120 P C -1.273 175.936 177.300 -0.151 0.000 1.227 120 P CA -0.369 62.529 63.100 -0.336 0.000 0.781 120 P CB 0.617 31.933 31.700 -0.639 0.000 0.906 121 E N 3.281 123.485 120.200 0.007 0.000 2.249 121 E HA 0.239 4.592 4.350 0.005 0.000 0.280 121 E C -0.110 176.614 176.600 0.206 0.000 1.016 121 E CA -1.022 55.447 56.400 0.114 0.000 0.830 121 E CB 0.835 30.566 29.700 0.052 0.000 1.081 121 E HN 0.250 nan 8.360 nan 0.000 0.395 122 R N 1.756 122.398 120.500 0.237 0.000 2.505 122 R HA -0.021 4.322 4.340 0.005 0.000 0.274 122 R C -0.288 175.991 176.300 -0.034 0.000 0.955 122 R CA 0.600 56.680 56.100 -0.033 0.000 1.109 122 R CB -0.264 30.012 30.300 -0.039 0.000 0.890 122 R HN 0.585 nan 8.270 nan 0.000 0.415 123 I N 4.257 124.775 120.570 -0.087 0.000 2.865 123 I HA 0.334 4.507 4.170 0.005 0.000 0.302 123 I C -2.235 173.899 176.117 0.029 0.000 1.140 123 I CA -2.614 58.698 61.300 0.021 0.000 1.021 123 I CB 2.368 40.427 38.000 0.097 0.000 1.233 123 I HN 0.422 nan 8.210 nan 0.000 0.427 124 P HA 0.326 nan 4.420 nan 0.000 0.271 124 P C -0.781 176.558 177.300 0.065 0.000 1.216 124 P CA 0.039 63.152 63.100 0.022 0.000 0.771 124 P CB 0.261 31.956 31.700 -0.008 0.000 0.864 125 I N 3.958 124.541 120.570 0.022 0.000 2.293 125 I HA 0.078 4.251 4.170 0.005 0.000 0.299 125 I C 0.422 176.463 176.117 -0.127 0.000 1.153 125 I CA -0.163 61.160 61.300 0.038 0.000 1.302 125 I CB -0.464 37.539 38.000 0.005 0.000 1.460 125 I HN 0.119 nan 8.210 nan 0.000 0.552 126 L N 8.356 129.352 121.223 -0.378 0.000 2.426 126 L HA 0.184 4.527 4.340 0.005 0.000 0.271 126 L C -0.843 175.791 176.870 -0.394 0.000 1.169 126 L CA -1.375 53.142 54.840 -0.539 0.000 0.836 126 L CB 0.429 41.892 42.059 -0.994 0.000 1.112 126 L HN 0.340 nan 8.230 nan 0.000 0.465 127 P HA -0.168 nan 4.420 nan 0.000 0.223 127 P C 0.901 178.112 177.300 -0.148 0.000 1.151 127 P CA 1.058 64.058 63.100 -0.166 0.000 0.787 127 P CB 0.122 31.745 31.700 -0.129 0.000 0.788 128 E N -1.476 118.614 120.200 -0.184 0.000 2.347 128 E HA -0.178 4.175 4.350 0.005 0.000 0.196 128 E C 1.389 177.995 176.600 0.010 0.000 1.008 128 E CA 0.657 56.998 56.400 -0.098 0.000 0.852 128 E CB -0.703 28.940 29.700 -0.095 0.000 0.783 128 E HN 0.170 nan 8.360 nan 0.000 0.505 129 Y N 2.003 122.205 120.300 -0.163 0.000 2.153 129 Y HA -0.009 4.544 4.550 0.004 0.000 0.289 129 Y C 2.037 177.736 175.900 -0.335 0.000 1.127 129 Y CA 0.803 58.729 58.100 -0.290 0.000 1.131 129 Y CB -0.540 37.627 38.460 -0.488 0.000 0.995 129 Y HN 0.110 nan 8.280 nan 0.000 0.505 130 E N -0.119 120.013 120.200 -0.114 0.000 2.265 130 E HA -0.130 4.223 4.350 0.005 0.000 0.196 130 E C 2.261 178.796 176.600 -0.109 0.000 0.996 130 E CA 0.767 57.084 56.400 -0.138 0.000 0.832 130 E CB -0.144 29.486 29.700 -0.117 0.000 0.756 130 E HN 0.385 nan 8.360 nan 0.000 0.491 131 A N 1.677 124.443 122.820 -0.090 0.000 1.872 131 A HA -0.023 4.300 4.320 0.005 0.000 0.214 131 A C 2.427 179.952 177.584 -0.099 0.000 1.187 131 A CA 1.452 53.439 52.037 -0.083 0.000 0.614 131 A CB -0.568 18.391 19.000 -0.067 0.000 0.826 131 A HN 0.282 nan 8.150 nan 0.000 0.442 132 A N -0.980 121.783 122.820 -0.095 0.000 1.933 132 A HA 0.036 4.359 4.320 0.005 0.000 0.218 132 A C 2.001 179.456 177.584 -0.214 0.000 1.175 132 A CA 1.637 53.592 52.037 -0.136 0.000 0.628 132 A CB -0.434 18.511 19.000 -0.093 0.000 0.814 132 A HN 0.385 nan 8.150 nan 0.000 0.444 133 L N -1.300 119.811 121.223 -0.187 0.000 2.131 133 L HA 0.185 4.528 4.340 0.005 0.000 0.206 133 L C 1.815 178.587 176.870 -0.164 0.000 1.087 133 L CA 1.535 56.259 54.840 -0.194 0.000 0.767 133 L CB -0.871 41.103 42.059 -0.141 0.000 0.917 133 L HN 0.697 nan 8.230 nan 0.000 0.441 134 G N -0.723 107.999 108.800 -0.130 0.000 2.182 134 G HA2 -0.229 3.734 3.960 0.005 0.000 0.248 134 G HA3 -0.229 3.734 3.960 0.005 0.000 0.248 134 G C 0.397 175.258 174.900 -0.065 0.000 1.042 134 G CA 0.474 45.514 45.100 -0.099 0.000 0.775 134 G HN 0.503 nan 8.290 nan 0.000 0.501 135 T N -1.552 112.967 114.554 -0.058 0.000 2.749 135 T HA 0.507 4.860 4.350 0.005 0.000 0.310 135 T C -0.857 173.833 174.700 -0.017 0.000 1.496 135 T CA -0.092 61.997 62.100 -0.018 0.000 1.006 135 T CB 1.309 70.185 68.868 0.014 0.000 1.457 135 T HN 0.524 nan 8.240 nan 0.000 0.497 136 K N 2.454 122.872 120.400 0.031 0.000 2.297 136 K HA 0.480 4.803 4.320 0.005 0.000 0.286 136 K C -0.583 176.083 176.600 0.109 0.000 1.053 136 K CA -0.338 55.954 56.287 0.007 0.000 0.940 136 K CB 0.223 32.692 32.500 -0.052 0.000 1.019 136 K HN 0.478 nan 8.250 nan 0.000 0.475 137 I N 6.169 126.749 120.570 0.018 0.000 2.307 137 I HA 0.059 4.232 4.170 0.005 0.000 0.289 137 I C 0.119 176.308 176.117 0.120 0.000 1.021 137 I CA -0.590 60.765 61.300 0.092 0.000 1.224 137 I CB 0.692 38.641 38.000 -0.084 0.000 1.376 137 I HN 0.748 nan 8.210 nan 0.000 0.470 138 Y N 4.031 124.354 120.300 0.040 0.000 2.263 138 Y HA 0.041 4.593 4.550 0.004 0.000 0.292 138 Y C 0.697 176.628 175.900 0.051 0.000 1.130 138 Y CA 0.515 58.645 58.100 0.049 0.000 1.179 138 Y CB 0.091 38.595 38.460 0.073 0.000 0.998 138 Y HN 0.474 nan 8.280 nan 0.000 0.532 139 E N -1.243 119.102 120.200 0.242 0.000 2.383 139 E HA 0.710 5.063 4.350 0.005 0.000 0.275 139 E C -1.334 175.335 176.600 0.114 0.000 0.918 139 E CA -0.959 55.509 56.400 0.114 0.000 0.764 139 E CB 2.396 32.227 29.700 0.219 0.000 1.252 139 E HN -0.042 nan 8.360 nan 0.000 0.449 140 A N 1.806 124.546 122.820 -0.133 0.000 2.449 140 A HA 0.792 5.115 4.320 0.005 0.000 0.302 140 A C -1.839 175.518 177.584 -0.378 0.000 1.048 140 A CA -0.451 51.617 52.037 0.052 0.000 0.708 140 A CB 0.813 19.987 19.000 0.289 0.000 1.274 140 A HN 0.559 nan 8.150 nan 0.000 0.410 141 Y N 0.334 120.690 120.300 0.094 0.000 2.655 141 Y HA 0.726 5.279 4.550 0.005 0.000 0.336 141 Y C -0.574 175.278 175.900 -0.080 0.000 1.154 141 Y CA -1.018 57.064 58.100 -0.031 0.000 1.055 141 Y CB 1.935 40.272 38.460 -0.204 0.000 1.295 141 Y HN 0.654 nan 8.280 nan 0.000 0.465 142 L N 0.630 121.898 121.223 0.075 0.000 2.422 142 L HA 0.877 5.220 4.340 0.005 0.000 0.264 142 L C -0.528 176.321 176.870 -0.034 0.000 0.984 142 L CA -0.016 54.822 54.840 -0.002 0.000 0.819 142 L CB 1.860 43.929 42.059 0.016 0.000 1.330 142 L HN 0.915 nan 8.230 nan 0.000 0.410 143 G N 3.452 112.225 108.800 -0.045 0.000 3.255 143 G HA2 0.163 4.126 3.960 0.005 0.000 0.161 143 G HA3 0.163 4.126 3.960 0.005 0.000 0.161 143 G C 0.317 175.204 174.900 -0.021 0.000 1.173 143 G CA -0.087 44.984 45.100 -0.047 0.000 1.106 143 G HN 0.554 nan 8.290 nan 0.000 0.650 144 R N 0.623 121.115 120.500 -0.013 0.000 2.090 144 R HA 0.050 4.393 4.340 0.005 0.000 0.228 144 R C -0.459 175.848 176.300 0.013 0.000 1.110 144 R CA 1.284 57.391 56.100 0.011 0.000 0.973 144 R CB -0.285 30.031 30.300 0.026 0.000 0.869 144 R HN 0.476 nan 8.270 nan 0.000 0.440 145 D N -0.061 120.330 120.400 -0.015 0.000 2.423 145 D HA 0.229 4.873 4.640 0.005 0.000 0.235 145 D C -0.349 175.865 176.300 -0.145 0.000 1.011 145 D CA -0.694 53.262 54.000 -0.073 0.000 0.963 145 D CB 1.737 42.470 40.800 -0.111 0.000 1.349 145 D HN -0.031 nan 8.370 nan 0.000 0.508 146 L N 0.499 121.558 121.223 -0.274 0.000 2.439 146 L HA 0.225 4.568 4.340 0.005 0.000 0.269 146 L C -0.303 176.187 176.870 -0.634 0.000 1.179 146 L CA -0.081 54.456 54.840 -0.506 0.000 0.828 146 L CB 0.315 41.924 42.059 -0.751 0.000 1.106 146 L HN 0.274 nan 8.230 nan 0.000 0.467 147 F N 3.587 123.043 119.950 -0.823 0.000 2.577 147 F HA 0.475 5.005 4.527 0.006 0.000 0.344 147 F C -1.018 174.493 175.800 -0.482 0.000 1.145 147 F CA -0.530 57.118 58.000 -0.587 0.000 0.996 147 F CB 0.676 39.501 39.000 -0.293 0.000 1.248 147 F HN 0.109 nan 8.300 nan 0.000 0.447 148 F N 5.285 125.119 119.950 -0.194 0.000 2.469 148 F HA 0.654 5.184 4.527 0.004 0.000 0.332 148 F C -0.519 175.172 175.800 -0.182 0.000 1.103 148 F CA -1.494 56.450 58.000 -0.093 0.000 0.979 148 F CB 1.715 40.672 39.000 -0.070 0.000 1.137 148 F HN -0.046 nan 8.300 nan 0.000 0.463 149 V N 4.665 124.680 119.914 0.169 0.000 2.427 149 V HA 0.382 4.505 4.120 0.005 0.000 0.286 149 V C -0.205 175.977 176.094 0.147 0.000 1.034 149 V CA -0.560 61.791 62.300 0.084 0.000 0.893 149 V CB 1.271 33.159 31.823 0.107 0.000 0.982 149 V HN 0.470 nan 8.190 nan 0.000 0.452 150 L N 3.328 124.593 121.223 0.070 0.000 2.299 150 L HA 0.532 4.875 4.340 0.005 0.000 0.268 150 L C 1.498 178.216 176.870 -0.252 0.000 1.012 150 L CA -0.330 54.528 54.840 0.029 0.000 0.816 150 L CB 0.704 42.800 42.059 0.063 0.000 1.355 150 L HN 0.584 nan 8.230 nan 0.000 0.457 151 K N -0.430 119.789 120.400 -0.301 0.000 1.987 151 K HA -0.152 4.171 4.320 0.005 0.000 0.216 151 K C -0.395 176.080 176.600 -0.207 0.000 1.051 151 K CA 2.122 58.144 56.287 -0.441 0.000 0.942 151 K CB 0.141 32.590 32.500 -0.084 0.000 0.722 151 K HN 0.876 nan 8.250 nan 0.000 0.444 152 D N -3.237 117.118 120.400 -0.074 0.000 2.838 152 D HA -0.013 4.630 4.640 0.005 0.000 0.334 152 D C 0.315 176.611 176.300 -0.007 0.000 1.315 152 D CA -0.661 53.323 54.000 -0.026 0.000 0.917 152 D CB 0.419 41.209 40.800 -0.017 0.000 1.435 152 D HN 0.079 nan 8.370 nan 0.000 0.517 153 E N -0.292 119.903 120.200 -0.009 0.000 2.072 153 E HA -0.223 4.130 4.350 0.005 0.000 0.191 153 E C 1.440 178.037 176.600 -0.006 0.000 0.985 153 E CA 1.015 57.407 56.400 -0.013 0.000 0.801 153 E CB 0.113 29.793 29.700 -0.033 0.000 0.750 153 E HN 0.534 nan 8.360 nan 0.000 0.452 154 E N -0.388 119.808 120.200 -0.006 0.000 2.118 154 E HA -0.190 4.163 4.350 0.005 0.000 0.195 154 E C 1.756 178.362 176.600 0.011 0.000 0.992 154 E CA 1.727 58.127 56.400 -0.001 0.000 0.804 154 E CB 0.052 29.752 29.700 -0.000 0.000 0.741 154 E HN 0.249 nan 8.360 nan 0.000 0.458 155 T N 0.209 114.772 114.554 0.015 0.000 2.857 155 T HA -0.068 4.285 4.350 0.005 0.000 0.266 155 T C 1.946 176.668 174.700 0.038 0.000 1.048 155 T CA 0.973 63.089 62.100 0.026 0.000 1.139 155 T CB -0.028 68.859 68.868 0.032 0.000 0.874 155 T HN 0.014 nan 8.240 nan 0.000 0.455 156 V N 1.857 121.794 119.914 0.037 0.000 2.295 156 V HA -0.161 3.962 4.120 0.005 0.000 0.246 156 V C 2.914 179.051 176.094 0.070 0.000 1.049 156 V CA 1.765 64.098 62.300 0.056 0.000 1.024 156 V CB -1.236 30.607 31.823 0.034 0.000 0.648 156 V HN 0.511 nan 8.190 nan 0.000 0.447 157 A N 0.959 123.808 122.820 0.048 0.000 1.883 157 A HA -0.298 4.025 4.320 0.005 0.000 0.217 157 A C 2.299 179.918 177.584 0.058 0.000 1.186 157 A CA 2.464 54.532 52.037 0.052 0.000 0.624 157 A CB -0.563 18.452 19.000 0.025 0.000 0.822 157 A HN 0.688 nan 8.150 nan 0.000 0.444 158 K N 0.621 121.045 120.400 0.040 0.000 2.211 158 K HA -0.022 4.301 4.320 0.005 0.000 0.203 158 K C 0.911 177.527 176.600 0.027 0.000 1.050 158 K CA 0.804 57.110 56.287 0.030 0.000 0.945 158 K CB -0.948 31.563 32.500 0.018 0.000 0.732 158 K HN 0.670 nan 8.250 nan 0.000 0.451 159 I N -0.002 120.588 120.570 0.034 0.000 2.872 159 I HA 0.015 4.188 4.170 0.005 0.000 0.291 159 I C -0.237 175.861 176.117 -0.030 0.000 1.216 159 I CA 0.155 61.455 61.300 -0.000 0.000 1.424 159 I CB 0.912 38.915 38.000 0.006 0.000 1.351 159 I HN 0.000 nan 8.210 nan 0.000 0.592 160 T N 5.761 120.245 114.554 -0.115 0.000 3.077 160 T HA 0.513 4.866 4.350 0.005 0.000 0.359 160 T C -2.362 172.110 174.700 -0.380 0.000 1.108 160 T CA -1.283 60.707 62.100 -0.183 0.000 1.170 160 T CB 0.252 69.070 68.868 -0.084 0.000 1.045 160 T HN 0.611 nan 8.240 nan 0.000 0.505 161 P HA 0.218 nan 4.420 nan 0.000 0.269 161 P C -0.548 176.173 177.300 -0.965 0.000 1.215 161 P CA -0.353 62.211 63.100 -0.893 0.000 0.780 161 P CB 0.474 31.384 31.700 -1.317 0.000 0.898 162 D N 1.836 121.886 120.400 -0.583 0.000 2.483 162 D HA 0.065 4.708 4.640 0.005 0.000 0.220 162 D C 0.542 176.642 176.300 -0.333 0.000 1.173 162 D CA -0.181 53.602 54.000 -0.363 0.000 0.964 162 D CB -0.419 40.264 40.800 -0.195 0.000 1.046 162 D HN 0.207 nan 8.370 nan 0.000 0.517 163 F N 1.214 121.090 119.950 -0.124 0.000 2.287 163 F HA -0.233 4.294 4.527 -0.000 0.000 0.301 163 F C 2.654 178.425 175.800 -0.049 0.000 1.069 163 F CA 1.026 58.964 58.000 -0.103 0.000 1.372 163 F CB -0.118 38.832 39.000 -0.085 0.000 1.056 163 F HN 0.346 nan 8.300 nan 0.000 0.523 164 S N -0.228 115.537 115.700 0.108 0.000 2.436 164 S HA 0.042 4.515 4.470 0.005 0.000 0.228 164 S C 2.104 176.727 174.600 0.039 0.000 1.014 164 S CA 0.441 58.684 58.200 0.072 0.000 0.950 164 S CB -0.525 62.705 63.200 0.049 0.000 0.784 164 S HN 0.247 nan 8.310 nan 0.000 0.504 165 A N 1.952 124.773 122.820 0.003 0.000 1.929 165 A HA 0.299 4.622 4.320 0.005 0.000 0.216 165 A C 2.225 179.821 177.584 0.021 0.000 1.176 165 A CA 0.853 52.888 52.037 -0.004 0.000 0.628 165 A CB -0.704 18.271 19.000 -0.042 0.000 0.816 165 A HN 0.500 nan 8.150 nan 0.000 0.444 166 L N -0.634 120.596 121.223 0.012 0.000 2.093 166 L HA -0.141 4.202 4.340 0.005 0.000 0.208 166 L C 2.572 179.491 176.870 0.081 0.000 1.085 166 L CA 1.710 56.578 54.840 0.047 0.000 0.755 166 L CB -0.354 41.725 42.059 0.033 0.000 0.904 166 L HN 0.441 nan 8.230 nan 0.000 0.435 167 K N 0.534 120.987 120.400 0.089 0.000 2.209 167 K HA -0.170 4.153 4.320 0.005 0.000 0.204 167 K C 1.999 178.643 176.600 0.073 0.000 1.048 167 K CA 1.208 57.547 56.287 0.087 0.000 0.940 167 K CB 0.009 32.560 32.500 0.086 0.000 0.729 167 K HN 0.283 nan 8.250 nan 0.000 0.451 168 A N 1.213 124.073 122.820 0.067 0.000 2.014 168 A HA 0.073 4.396 4.320 0.005 0.000 0.218 168 A C 0.806 178.438 177.584 0.081 0.000 1.163 168 A CA 0.210 52.284 52.037 0.063 0.000 0.652 168 A CB -0.351 18.679 19.000 0.049 0.000 0.808 168 A HN 0.240 nan 8.150 nan 0.000 0.449 169 L N 0.753 122.040 121.223 0.107 0.000 2.559 169 L HA -0.055 4.288 4.340 0.005 0.000 0.282 169 L C 0.806 177.753 176.870 0.128 0.000 1.232 169 L CA -0.318 54.618 54.840 0.160 0.000 0.885 169 L CB 0.149 42.325 42.059 0.194 0.000 1.131 169 L HN 0.332 nan 8.230 nan 0.000 0.498 170 D N 2.056 122.541 120.400 0.141 0.000 2.137 170 D HA 0.048 4.691 4.640 0.005 0.000 0.202 170 D C 0.831 177.188 176.300 0.095 0.000 0.970 170 D CA 0.959 55.020 54.000 0.103 0.000 0.837 170 D CB 0.222 41.075 40.800 0.088 0.000 0.981 170 D HN 0.331 nan 8.370 nan 0.000 0.475 171 L N 0.346 121.641 121.223 0.120 0.000 2.436 171 L HA 0.360 4.703 4.340 0.005 0.000 0.265 171 L C 1.286 178.179 176.870 0.037 0.000 1.168 171 L CA -0.157 54.733 54.840 0.082 0.000 0.815 171 L CB 0.595 42.720 42.059 0.109 0.000 1.109 171 L HN 0.169 nan 8.230 nan 0.000 0.462 172 G N 1.300 110.113 108.800 0.021 0.000 2.888 172 G HA2 -0.169 3.794 3.960 0.005 0.000 0.441 172 G HA3 -0.169 3.794 3.960 0.005 0.000 0.441 172 G C 0.322 175.241 174.900 0.032 0.000 1.461 172 G CA -0.366 44.736 45.100 0.004 0.000 0.897 172 G HN 0.425 nan 8.290 nan 0.000 0.547 173 V N 0.886 120.831 119.914 0.052 0.000 2.788 173 V HA 0.515 4.638 4.120 0.005 0.000 0.241 173 V C 1.951 178.134 176.094 0.148 0.000 1.083 173 V CA 2.487 64.855 62.300 0.114 0.000 1.103 173 V CB -0.152 31.760 31.823 0.149 0.000 0.800 173 V HN 1.558 nan 8.190 nan 0.000 0.476 174 G N -0.671 108.159 108.800 0.050 0.000 3.251 174 G HA2 0.616 4.580 3.960 0.005 0.000 0.248 174 G HA3 0.616 4.580 3.960 0.005 0.000 0.248 174 G C -1.714 172.995 174.900 -0.318 0.000 1.320 174 G CA -0.360 44.570 45.100 -0.283 0.000 0.982 174 G HN -0.029 nan 8.290 nan 0.000 0.575 175 V N 0.327 119.965 119.914 -0.460 0.000 2.777 175 V HA 0.468 4.591 4.120 0.005 0.000 0.306 175 V C -0.837 175.005 176.094 -0.420 0.000 1.112 175 V CA -0.399 61.715 62.300 -0.310 0.000 0.917 175 V CB 1.703 33.551 31.823 0.041 0.000 1.018 175 V HN 0.591 nan 8.190 nan 0.000 0.426 176 I N 4.747 125.038 120.570 -0.466 0.000 2.530 176 I HA 0.739 4.912 4.170 0.005 0.000 0.297 176 I C -0.567 175.264 176.117 -0.477 0.000 1.011 176 I CA -1.111 59.879 61.300 -0.517 0.000 1.107 176 I CB 2.202 39.890 38.000 -0.520 0.000 1.285 176 I HN 0.512 nan 8.210 nan 0.000 0.436 177 V N 1.520 121.200 119.914 -0.390 0.000 2.656 177 V HA 0.843 4.966 4.120 0.005 0.000 0.307 177 V C -0.411 175.538 176.094 -0.242 0.000 1.051 177 V CA -0.121 62.055 62.300 -0.207 0.000 0.893 177 V CB 1.527 33.370 31.823 0.033 0.000 0.999 177 V HN 0.829 nan 8.190 nan 0.000 0.426 178 T N 1.503 115.947 114.554 -0.184 0.000 2.778 178 T HA 1.034 5.387 4.350 0.005 0.000 0.293 178 T C -0.237 174.552 174.700 0.147 0.000 1.144 178 T CA -0.373 61.718 62.100 -0.014 0.000 1.010 178 T CB 1.771 70.678 68.868 0.064 0.000 1.325 178 T HN 2.090 nan 8.240 nan 0.000 0.515 179 A N 0.318 123.300 122.820 0.270 0.000 2.517 179 A HA 0.625 4.948 4.320 0.005 0.000 0.296 179 A C -0.736 176.869 177.584 0.034 0.000 0.983 179 A CA -0.947 51.248 52.037 0.264 0.000 0.634 179 A CB 0.209 19.260 19.000 0.086 0.000 1.341 179 A HN 0.713 nan 8.150 nan 0.000 0.438 180 S N 0.739 116.501 115.700 0.104 0.000 2.525 180 S HA 0.434 4.907 4.470 0.005 0.000 0.285 180 S C 0.888 175.440 174.600 -0.081 0.000 1.283 180 S CA 0.493 58.656 58.200 -0.062 0.000 1.072 180 S CB 0.529 63.793 63.200 0.106 0.000 0.867 180 S HN 1.502 nan 8.310 nan 0.000 0.492 181 G N 1.903 110.624 108.800 -0.132 0.000 2.569 181 G HA2 0.184 4.147 3.960 0.005 0.000 0.249 181 G HA3 0.184 4.147 3.960 0.005 0.000 0.249 181 G C 0.229 175.100 174.900 -0.049 0.000 1.216 181 G CA -0.582 44.464 45.100 -0.089 0.000 0.845 181 G HN 0.640 nan 8.290 nan 0.000 0.568 182 D N 0.101 120.473 120.400 -0.047 0.000 2.183 182 D HA -0.011 4.632 4.640 0.005 0.000 0.205 182 D C 2.075 178.358 176.300 -0.028 0.000 0.962 182 D CA 1.242 55.223 54.000 -0.032 0.000 0.849 182 D CB 0.410 41.187 40.800 -0.039 0.000 0.978 182 D HN 0.300 nan 8.370 nan 0.000 0.488 183 S N -0.525 115.152 115.700 -0.039 0.000 2.666 183 S HA 0.216 4.689 4.470 0.005 0.000 0.239 183 S C 0.302 174.901 174.600 -0.001 0.000 1.031 183 S CA -0.369 57.817 58.200 -0.024 0.000 1.015 183 S CB 1.927 65.101 63.200 -0.043 0.000 0.981 183 S HN -0.056 nan 8.310 nan 0.000 0.547 184 V N 1.094 121.003 119.914 -0.008 0.000 3.155 184 V HA 0.346 4.469 4.120 0.005 0.000 0.313 184 V C -0.155 175.913 176.094 -0.042 0.000 1.162 184 V CA -0.642 61.664 62.300 0.012 0.000 1.048 184 V CB 2.170 34.020 31.823 0.045 0.000 1.092 184 V HN 0.005 nan 8.190 nan 0.000 0.447 185 D N 1.208 121.573 120.400 -0.059 0.000 2.097 185 D HA 0.030 4.674 4.640 0.005 0.000 0.197 185 D C -0.003 176.206 176.300 -0.150 0.000 0.984 185 D CA 2.196 56.175 54.000 -0.036 0.000 0.826 185 D CB 0.052 40.895 40.800 0.072 0.000 0.973 185 D HN 0.428 nan 8.370 nan 0.000 0.460 186 F N -1.487 118.212 119.950 -0.417 0.000 2.678 186 F HA 0.502 5.032 4.527 0.004 0.000 0.308 186 F C -1.064 174.499 175.800 -0.394 0.000 1.118 186 F CA -1.496 56.063 58.000 -0.735 0.000 0.959 186 F CB 0.986 39.006 39.000 -1.633 0.000 1.305 186 F HN -0.223 nan 8.300 nan 0.000 0.443 187 V N 0.140 119.983 119.914 -0.119 0.000 3.046 187 V HA 0.999 5.122 4.120 0.005 0.000 0.316 187 V C -0.507 175.613 176.094 0.044 0.000 1.104 187 V CA -0.234 62.040 62.300 -0.045 0.000 1.006 187 V CB 1.030 32.841 31.823 -0.020 0.000 1.058 187 V HN 1.547 nan 8.190 nan 0.000 0.440 188 S N 1.452 117.154 115.700 0.003 0.000 2.643 188 S HA 0.851 5.325 4.470 0.005 0.000 0.270 188 S C -1.030 173.495 174.600 -0.124 0.000 1.166 188 S CA -1.179 56.978 58.200 -0.071 0.000 0.815 188 S CB 2.283 65.417 63.200 -0.109 0.000 1.139 188 S HN 1.005 nan 8.310 nan 0.000 0.472 189 R N 0.033 120.377 120.500 -0.260 0.000 2.594 189 R HA 0.654 4.997 4.340 0.005 0.000 0.265 189 R C -1.637 174.236 176.300 -0.712 0.000 1.070 189 R CA -0.514 55.354 56.100 -0.387 0.000 0.909 189 R CB 2.306 32.417 30.300 -0.315 0.000 1.243 189 R HN 0.967 nan 8.270 nan 0.000 0.455 190 T N -0.503 113.633 114.554 -0.697 0.000 2.841 190 T HA 0.682 5.035 4.350 0.005 0.000 0.285 190 T C -0.752 173.499 174.700 -0.748 0.000 0.991 190 T CA -0.668 60.984 62.100 -0.747 0.000 0.966 190 T CB 0.694 69.392 68.868 -0.283 0.000 0.962 190 T HN 0.214 nan 8.240 nan 0.000 0.438 191 F N 2.144 121.849 119.950 -0.408 0.000 2.469 191 F HA 0.698 5.229 4.527 0.007 0.000 0.332 191 F C -0.375 175.062 175.800 -0.605 0.000 1.103 191 F CA -2.018 55.831 58.000 -0.251 0.000 0.979 191 F CB 1.455 40.480 39.000 0.042 0.000 1.137 191 F HN 0.568 nan 8.300 nan 0.000 0.463 192 F N 2.994 123.039 119.950 0.158 0.000 2.566 192 F HA 0.292 4.821 4.527 0.003 0.000 0.347 192 F C -1.786 174.046 175.800 0.053 0.000 1.515 192 F CA -1.427 56.617 58.000 0.073 0.000 1.103 192 F CB 0.622 39.627 39.000 0.008 0.000 1.385 192 F HN 0.228 nan 8.300 nan 0.000 0.560 193 P HA -0.176 nan 4.420 nan 0.000 0.220 193 P C 1.083 178.450 177.300 0.112 0.000 1.148 193 P CA 1.366 64.539 63.100 0.122 0.000 0.803 193 P CB 0.314 32.113 31.700 0.164 0.000 0.782 194 K N -0.816 119.661 120.400 0.129 0.000 2.280 194 K HA -0.054 4.270 4.320 0.005 0.000 0.202 194 K C 1.042 177.698 176.600 0.093 0.000 1.047 194 K CA 0.798 57.147 56.287 0.103 0.000 0.942 194 K CB -0.248 32.316 32.500 0.105 0.000 0.739 194 K HN 0.139 nan 8.250 nan 0.000 0.457 195 L N 0.479 121.773 121.223 0.118 0.000 2.928 195 L HA 0.192 4.536 4.340 0.005 0.000 0.246 195 L C 0.346 177.247 176.870 0.053 0.000 1.239 195 L CA 0.389 55.275 54.840 0.076 0.000 1.035 195 L CB 0.044 42.142 42.059 0.065 0.000 1.360 195 L HN 0.064 nan 8.230 nan 0.000 0.529 196 R N -1.033 119.498 120.500 0.051 0.000 3.928 196 R HA -0.205 4.138 4.340 0.005 0.000 0.417 196 R C 0.500 176.806 176.300 0.009 0.000 0.647 196 R CA 1.462 57.577 56.100 0.025 0.000 1.610 196 R CB -1.996 28.314 30.300 0.018 0.000 2.164 196 R HN 0.321 nan 8.270 nan 0.000 0.406 197 I N 2.479 123.071 120.570 0.035 0.000 2.293 197 I HA 0.030 4.203 4.170 0.005 0.000 0.299 197 I C 1.454 177.590 176.117 0.033 0.000 1.153 197 I CA -0.187 61.130 61.300 0.028 0.000 1.302 197 I CB 0.480 38.505 38.000 0.041 0.000 1.460 197 I HN -0.009 nan 8.210 nan 0.000 0.552 198 N N 3.865 122.484 118.700 -0.135 0.000 2.060 198 N HA -0.209 4.534 4.740 0.005 0.000 0.195 198 N C 0.545 175.932 175.510 -0.206 0.000 1.028 198 N CA 1.434 54.236 53.050 -0.414 0.000 0.861 198 N CB 0.079 38.032 38.487 -0.891 0.000 1.029 198 N HN 0.698 nan 8.380 nan 0.000 0.428 199 E N -0.088 120.082 120.200 -0.051 0.000 2.313 199 E HA 0.116 4.469 4.350 0.005 0.000 0.280 199 E C -1.976 174.674 176.600 0.083 0.000 0.898 199 E CA -0.564 55.925 56.400 0.148 0.000 0.803 199 E CB 0.962 30.810 29.700 0.247 0.000 1.286 199 E HN -0.098 nan 8.360 nan 0.000 0.401 200 D N 5.066 125.541 120.400 0.126 0.000 2.277 200 D HA 0.198 4.841 4.640 0.005 0.000 0.249 200 D C -1.756 174.518 176.300 -0.044 0.000 1.134 200 D CA -2.320 51.696 54.000 0.026 0.000 0.863 200 D CB 1.873 42.714 40.800 0.069 0.000 1.143 200 D HN 0.256 nan 8.370 nan 0.000 0.458 201 P HA -0.082 nan 4.420 nan 0.000 0.216 201 P C -0.438 176.781 177.300 -0.135 0.000 1.150 201 P CA 0.764 63.811 63.100 -0.088 0.000 0.837 201 P CB 0.407 32.055 31.700 -0.087 0.000 0.786 202 V N -1.364 118.434 119.914 -0.195 0.000 2.675 202 V HA 0.125 4.248 4.120 0.005 0.000 0.266 202 V C -0.729 175.216 176.094 -0.249 0.000 0.974 202 V CA -0.696 61.446 62.300 -0.264 0.000 0.890 202 V CB 0.951 32.532 31.823 -0.402 0.000 1.055 202 V HN -0.044 nan 8.190 nan 0.000 0.477 203 C N 3.517 122.738 119.300 -0.133 0.000 2.303 203 C HA 0.552 5.016 4.460 0.005 0.000 0.341 203 C C 1.916 176.840 174.990 -0.111 0.000 1.244 203 C CA 0.710 59.668 59.018 -0.098 0.000 1.765 203 C CB 0.141 27.878 27.740 -0.004 0.000 2.379 203 C HN 1.061 nan 8.230 nan 0.000 0.530 204 G N 2.767 111.463 108.800 -0.175 0.000 2.403 204 G HA2 -0.158 3.805 3.960 0.005 0.000 0.216 204 G HA3 -0.158 3.805 3.960 0.005 0.000 0.216 204 G C 1.685 176.138 174.900 -0.745 0.000 1.154 204 G CA 1.056 45.973 45.100 -0.304 0.000 0.784 204 G HN 0.823 nan 8.290 nan 0.000 0.538 205 S N 1.186 116.373 115.700 -0.855 0.000 2.440 205 S HA 0.082 4.555 4.470 0.005 0.000 0.238 205 S C 2.469 176.817 174.600 -0.421 0.000 1.010 205 S CA 1.324 58.973 58.200 -0.920 0.000 0.972 205 S CB -0.324 62.675 63.200 -0.335 0.000 0.774 205 S HN 0.538 nan 8.310 nan 0.000 0.501 206 A N 1.416 124.102 122.820 -0.223 0.000 2.067 206 A HA -0.022 4.301 4.320 0.005 0.000 0.219 206 A C 1.723 179.193 177.584 -0.190 0.000 1.158 206 A CA 1.248 53.204 52.037 -0.135 0.000 0.661 206 A CB -0.907 18.028 19.000 -0.108 0.000 0.801 206 A HN 0.655 nan 8.150 nan 0.000 0.452 207 H N -0.613 118.334 119.070 -0.206 0.000 2.563 207 H HA 0.289 4.848 4.556 0.005 0.000 0.272 207 H C 2.057 177.341 175.328 -0.073 0.000 1.005 207 H CA 0.609 56.610 56.048 -0.080 0.000 1.171 207 H CB -0.033 29.696 29.762 -0.056 0.000 1.351 207 H HN 0.525 nan 8.280 nan 0.000 0.602 208 A N 0.393 123.172 122.820 -0.068 0.000 1.968 208 A HA -0.130 4.193 4.320 0.005 0.000 0.217 208 A C 1.910 179.412 177.584 -0.138 0.000 1.169 208 A CA 1.346 53.355 52.037 -0.046 0.000 0.638 208 A CB 0.086 19.074 19.000 -0.020 0.000 0.812 208 A HN 0.338 nan 8.150 nan 0.000 0.446 209 N N -0.213 118.409 118.700 -0.129 0.000 2.349 209 N HA 0.031 4.774 4.740 0.005 0.000 0.180 209 N C 1.556 176.969 175.510 -0.162 0.000 1.024 209 N CA 0.560 53.481 53.050 -0.214 0.000 0.869 209 N CB -0.340 38.066 38.487 -0.134 0.000 1.022 209 N HN 0.202 nan 8.380 nan 0.000 0.433 210 L N 1.803 123.044 121.223 0.030 0.000 1.970 210 L HA -0.070 4.273 4.340 0.005 0.000 0.212 210 L C 2.271 179.123 176.870 -0.029 0.000 1.071 210 L CA 1.340 56.221 54.840 0.068 0.000 0.751 210 L CB -1.219 40.774 42.059 -0.111 0.000 0.889 210 L HN 0.119 nan 8.230 nan 0.000 0.432 211 I N -0.203 120.391 120.570 0.040 0.000 2.127 211 I HA -0.260 3.913 4.170 0.005 0.000 0.241 211 I C -0.156 175.920 176.117 -0.070 0.000 1.075 211 I CA 1.463 62.817 61.300 0.091 0.000 1.334 211 I CB -1.704 36.411 38.000 0.192 0.000 1.040 211 I HN 0.202 nan 8.210 nan 0.000 0.405 212 P HA -0.240 nan 4.420 nan 0.000 0.214 212 P C 1.679 178.807 177.300 -0.287 0.000 1.163 212 P CA 1.590 64.352 63.100 -0.564 0.000 0.889 212 P CB -0.182 30.901 31.700 -1.029 0.000 0.790 213 Y N -1.250 118.780 120.300 -0.450 0.000 2.081 213 Y HA -0.224 4.330 4.550 0.006 0.000 0.280 213 Y C 1.982 177.591 175.900 -0.484 0.000 1.163 213 Y CA 1.662 59.425 58.100 -0.560 0.000 1.135 213 Y CB -1.051 36.950 38.460 -0.765 0.000 0.970 213 Y HN -0.062 nan 8.280 nan 0.000 0.498 214 W N -0.193 120.980 121.300 -0.211 0.000 2.584 214 W HA 0.098 4.760 4.660 0.004 0.000 0.264 214 W C 2.563 178.999 176.519 -0.138 0.000 1.264 214 W CA 0.975 58.182 57.345 -0.230 0.000 1.306 214 W CB -0.631 28.580 29.460 -0.415 0.000 1.110 214 W HN 0.171 nan 8.180 nan 0.000 0.606 215 G N 0.399 109.252 108.800 0.089 0.000 2.394 215 G HA2 -0.236 3.727 3.960 0.005 0.000 0.214 215 G HA3 -0.236 3.727 3.960 0.005 0.000 0.214 215 G C 1.454 176.367 174.900 0.022 0.000 1.176 215 G CA 1.089 46.252 45.100 0.106 0.000 0.786 215 G HN 0.207 nan 8.290 nan 0.000 0.533 216 K N 0.191 120.548 120.400 -0.071 0.000 2.026 216 K HA -0.044 4.279 4.320 0.005 0.000 0.208 216 K C 2.528 179.020 176.600 -0.180 0.000 1.048 216 K CA 0.971 57.189 56.287 -0.116 0.000 0.929 216 K CB -0.206 32.194 32.500 -0.166 0.000 0.713 216 K HN 0.134 nan 8.250 nan 0.000 0.439 217 R N 0.677 120.966 120.500 -0.353 0.000 2.075 217 R HA -0.060 4.283 4.340 0.005 0.000 0.232 217 R C 2.092 178.331 176.300 -0.101 0.000 1.126 217 R CA 1.266 57.157 56.100 -0.349 0.000 0.963 217 R CB -0.120 29.731 30.300 -0.748 0.000 0.858 217 R HN 0.303 nan 8.270 nan 0.000 0.435 218 L N -0.097 121.138 121.223 0.020 0.000 2.446 218 L HA 0.071 4.414 4.340 0.005 0.000 0.219 218 L C 0.473 177.389 176.870 0.078 0.000 1.116 218 L CA 0.179 55.090 54.840 0.119 0.000 0.844 218 L CB -0.283 41.921 42.059 0.242 0.000 0.970 218 L HN 0.384 nan 8.230 nan 0.000 0.457 219 N N 1.546 120.273 118.700 0.045 0.000 2.699 219 N HA -0.177 4.566 4.740 0.005 0.000 0.257 219 N C -0.560 174.988 175.510 0.063 0.000 1.077 219 N CA 0.123 53.197 53.050 0.040 0.000 0.702 219 N CB -0.285 38.218 38.487 0.027 0.000 0.886 219 N HN 0.487 nan 8.380 nan 0.000 0.549 220 Q N -0.984 118.866 119.800 0.085 0.000 2.456 220 Q HA 0.337 4.680 4.340 0.005 0.000 0.284 220 Q C 0.154 176.217 176.000 0.105 0.000 1.061 220 Q CA -0.754 55.106 55.803 0.095 0.000 0.799 220 Q CB 1.570 30.379 28.738 0.118 0.000 1.445 220 Q HN 0.168 nan 8.270 nan 0.000 0.411 221 T N -0.518 114.094 114.554 0.095 0.000 3.039 221 T HA 0.040 4.393 4.350 0.005 0.000 0.250 221 T C 0.460 175.230 174.700 0.117 0.000 1.052 221 T CA 0.892 63.053 62.100 0.100 0.000 1.125 221 T CB 0.276 69.187 68.868 0.072 0.000 0.908 221 T HN 0.759 nan 8.240 nan 0.000 0.473 222 T N 1.100 115.719 114.554 0.108 0.000 2.824 222 T HA 0.776 5.129 4.350 0.005 0.000 0.282 222 T C -0.936 173.841 174.700 0.129 0.000 0.993 222 T CA -0.870 61.298 62.100 0.113 0.000 0.967 222 T CB 1.561 70.479 68.868 0.083 0.000 0.960 222 T HN -0.026 nan 8.240 nan 0.000 0.441 223 L N 2.171 123.481 121.223 0.145 0.000 2.371 223 L HA 0.713 5.056 4.340 0.005 0.000 0.262 223 L C 0.150 177.042 176.870 0.038 0.000 1.006 223 L CA -0.987 53.942 54.840 0.148 0.000 0.818 223 L CB 2.644 44.888 42.059 0.307 0.000 1.354 223 L HN 0.914 nan 8.230 nan 0.000 0.415 224 S N 0.514 116.206 115.700 -0.013 0.000 2.489 224 S HA 0.942 5.415 4.470 0.005 0.000 0.291 224 S C -0.388 173.984 174.600 -0.381 0.000 1.151 224 S CA -0.542 57.604 58.200 -0.090 0.000 1.082 224 S CB 1.826 65.117 63.200 0.152 0.000 1.019 224 S HN 0.844 nan 8.310 nan 0.000 0.492 225 A N 1.770 124.196 122.820 -0.658 0.000 2.485 225 A HA 0.839 5.162 4.320 0.005 0.000 0.292 225 A C -1.750 175.547 177.584 -0.479 0.000 1.147 225 A CA -0.887 50.624 52.037 -0.876 0.000 0.750 225 A CB 1.337 19.538 19.000 -1.332 0.000 1.331 225 A HN 1.038 nan 8.150 nan 0.000 0.419 226 Y N 0.121 120.166 120.300 -0.426 0.000 2.298 226 Y HA 0.360 4.913 4.550 0.004 0.000 0.322 226 Y C -0.276 175.535 175.900 -0.148 0.000 1.138 226 Y CA -0.158 57.833 58.100 -0.182 0.000 1.127 226 Y CB 1.668 40.112 38.460 -0.027 0.000 1.178 226 Y HN 0.767 nan 8.280 nan 0.000 0.428 227 Q N 5.121 124.817 119.800 -0.174 0.000 2.381 227 Q HA 0.220 4.563 4.340 0.005 0.000 0.243 227 Q C -0.384 175.667 176.000 0.085 0.000 1.154 227 Q CA -0.173 55.590 55.803 -0.066 0.000 0.899 227 Q CB 0.851 29.499 28.738 -0.151 0.000 1.396 227 Q HN 0.637 nan 8.270 nan 0.000 0.485 228 V N 5.008 125.039 119.914 0.195 0.000 2.159 228 V HA 0.036 4.159 4.120 0.005 0.000 0.296 228 V C 0.003 176.172 176.094 0.125 0.000 1.762 228 V CA 0.269 62.705 62.300 0.226 0.000 1.708 228 V CB -0.985 30.916 31.823 0.130 0.000 1.484 228 V HN 0.803 nan 8.190 nan 0.000 0.512 229 S N 3.376 119.135 115.700 0.098 0.000 2.655 229 S HA 0.452 4.925 4.470 0.005 0.000 0.265 229 S C -1.228 173.431 174.600 0.097 0.000 1.240 229 S CA -0.827 57.420 58.200 0.078 0.000 0.986 229 S CB 0.686 63.904 63.200 0.030 0.000 0.985 229 S HN 0.395 nan 8.310 nan 0.000 0.562 230 P HA -0.090 nan 4.420 nan 0.000 0.216 230 P C 1.408 178.755 177.300 0.079 0.000 1.153 230 P CA 1.311 64.457 63.100 0.077 0.000 0.858 230 P CB 0.032 31.771 31.700 0.065 0.000 0.789 231 R N -1.283 119.257 120.500 0.068 0.000 2.090 231 R HA 0.191 4.535 4.340 0.005 0.000 0.228 231 R C 1.143 177.502 176.300 0.099 0.000 1.110 231 R CA 0.861 57.003 56.100 0.070 0.000 0.973 231 R CB -0.818 29.504 30.300 0.038 0.000 0.869 231 R HN 0.241 nan 8.270 nan 0.000 0.440 232 G N -0.444 108.421 108.800 0.109 0.000 2.781 232 G HA2 0.097 4.060 3.960 0.005 0.000 0.683 232 G HA3 0.097 4.060 3.960 0.005 0.000 0.683 232 G C -0.362 174.489 174.900 -0.081 0.000 1.390 232 G CA -0.687 44.520 45.100 0.179 0.000 0.850 232 G HN 0.600 nan 8.290 nan 0.000 0.557 233 G N -1.102 107.376 108.800 -0.537 0.000 2.174 233 G HA2 0.622 4.585 3.960 0.005 0.000 0.312 233 G HA3 0.622 4.585 3.960 0.005 0.000 0.312 233 G C -0.971 173.383 174.900 -0.909 0.000 1.663 233 G CA 0.263 45.047 45.100 -0.527 0.000 0.920 233 G HN 1.758 nan 8.290 nan 0.000 0.664 234 F N 2.185 121.747 119.950 -0.646 0.000 2.377 234 F HA 0.885 5.414 4.527 0.004 0.000 0.328 234 F C -0.650 175.072 175.800 -0.130 0.000 1.094 234 F CA -1.030 56.725 58.000 -0.407 0.000 1.093 234 F CB 1.354 40.302 39.000 -0.086 0.000 1.214 234 F HN 0.357 nan 8.300 nan 0.000 0.518 235 L N 3.955 124.450 121.223 -1.213 0.000 2.493 235 L HA 0.338 4.681 4.340 0.005 0.000 0.265 235 L C -0.493 175.781 176.870 -0.994 0.000 0.954 235 L CA -0.526 53.843 54.840 -0.784 0.000 0.844 235 L CB 1.934 43.580 42.059 -0.688 0.000 1.302 235 L HN 0.570 nan 8.230 nan 0.000 0.405 236 T N 1.981 116.279 114.554 -0.427 0.000 2.767 236 T HA 0.594 4.947 4.350 0.005 0.000 0.288 236 T C -0.575 174.101 174.700 -0.039 0.000 0.963 236 T CA -0.123 61.863 62.100 -0.191 0.000 1.019 236 T CB 0.115 68.998 68.868 0.025 0.000 0.923 236 T HN 0.659 nan 8.240 nan 0.000 0.468 237 C N 4.630 123.927 119.300 -0.005 0.000 2.435 237 C HA 0.770 5.233 4.460 0.005 0.000 0.333 237 C C 0.031 175.113 174.990 0.154 0.000 1.202 237 C CA -0.896 58.188 59.018 0.111 0.000 1.830 237 C CB 1.011 28.853 27.740 0.170 0.000 2.326 237 C HN 0.939 nan 8.230 nan 0.000 0.507 238 E N 0.748 121.057 120.200 0.181 0.000 2.308 238 E HA 0.602 4.955 4.350 0.005 0.000 0.275 238 E C -1.883 174.827 176.600 0.184 0.000 0.890 238 E CA -0.314 56.183 56.400 0.161 0.000 0.754 238 E CB 2.002 31.777 29.700 0.126 0.000 1.207 238 E HN 0.505 nan 8.360 nan 0.000 0.426 239 V N 4.443 124.464 119.914 0.178 0.000 2.384 239 V HA 0.408 4.531 4.120 0.005 0.000 0.287 239 V C -0.162 176.030 176.094 0.163 0.000 1.020 239 V CA -0.559 61.874 62.300 0.222 0.000 0.850 239 V CB 1.306 33.285 31.823 0.261 0.000 0.987 239 V HN 0.614 nan 8.190 nan 0.000 0.436 240 K N 2.690 123.185 120.400 0.158 0.000 2.307 240 K HA 0.669 4.992 4.320 0.005 0.000 0.239 240 K C -0.719 175.891 176.600 0.017 0.000 1.083 240 K CA -1.089 55.244 56.287 0.077 0.000 0.913 240 K CB 1.474 34.018 32.500 0.074 0.000 1.322 240 K HN 0.513 nan 8.250 nan 0.000 0.514 241 E N 1.385 121.564 120.200 -0.035 0.000 2.257 241 E HA 0.052 4.405 4.350 0.005 0.000 0.278 241 E C -0.734 175.813 176.600 -0.089 0.000 1.049 241 E CA 0.016 56.343 56.400 -0.121 0.000 0.876 241 E CB 0.245 29.893 29.700 -0.086 0.000 1.035 241 E HN 0.499 nan 8.360 nan 0.000 0.419 242 N N 2.241 120.832 118.700 -0.183 0.000 2.747 242 N HA -0.224 4.519 4.740 0.005 0.000 0.249 242 N C -1.368 174.211 175.510 0.115 0.000 1.107 242 N CA 0.886 53.923 53.050 -0.022 0.000 0.707 242 N CB -0.344 38.135 38.487 -0.012 0.000 1.054 242 N HN 0.434 nan 8.380 nan 0.000 0.555 243 R N -1.262 119.363 120.500 0.210 0.000 3.513 243 R HA 0.450 4.793 4.340 0.005 0.000 0.243 243 R C -1.699 174.776 176.300 0.291 0.000 1.033 243 R CA -0.207 56.034 56.100 0.235 0.000 1.083 243 R CB 0.570 30.960 30.300 0.150 0.000 1.246 243 R HN 0.107 nan 8.270 nan 0.000 0.526 244 V N 1.822 121.907 119.914 0.286 0.000 2.769 244 V HA 0.778 4.901 4.120 0.005 0.000 0.312 244 V C -0.493 175.770 176.094 0.281 0.000 1.061 244 V CA -0.785 61.680 62.300 0.275 0.000 0.931 244 V CB 2.178 34.141 31.823 0.232 0.000 1.010 244 V HN 0.531 nan 8.190 nan 0.000 0.433 245 I N 5.157 125.884 120.570 0.261 0.000 2.436 245 I HA 0.557 4.730 4.170 0.005 0.000 0.289 245 I C -0.206 176.090 176.117 0.299 0.000 1.010 245 I CA -0.582 60.887 61.300 0.282 0.000 1.098 245 I CB 1.595 39.739 38.000 0.239 0.000 1.266 245 I HN 0.878 nan 8.210 nan 0.000 0.434 246 I N 2.010 122.778 120.570 0.329 0.000 2.433 246 I HA 0.928 5.101 4.170 0.005 0.000 0.292 246 I C -0.033 176.213 176.117 0.215 0.000 1.001 246 I CA -0.536 60.906 61.300 0.236 0.000 1.119 246 I CB 2.193 40.294 38.000 0.167 0.000 1.289 246 I HN 0.560 nan 8.210 nan 0.000 0.438 247 G N 3.297 112.127 108.800 0.050 0.000 2.513 247 G HA2 0.748 4.711 3.960 0.005 0.000 0.317 247 G HA3 0.748 4.711 3.960 0.005 0.000 0.317 247 G C -0.808 174.132 174.900 0.067 0.000 1.277 247 G CA -0.919 43.968 45.100 -0.355 0.000 0.955 247 G HN 1.071 nan 8.290 nan 0.000 0.484 248 G N 0.197 108.988 108.800 -0.016 0.000 2.690 248 G HA2 0.717 4.680 3.960 0.005 0.000 0.293 248 G HA3 0.717 4.680 3.960 0.005 0.000 0.293 248 G C 0.026 174.741 174.900 -0.309 0.000 1.399 248 G CA 0.022 45.098 45.100 -0.040 0.000 0.890 248 G HN 0.932 nan 8.290 nan 0.000 0.485 249 T N -1.535 112.770 114.554 -0.416 0.000 2.729 249 T HA 0.772 5.125 4.350 0.005 0.000 0.298 249 T C 0.394 174.905 174.700 -0.316 0.000 1.013 249 T CA 0.275 62.145 62.100 -0.382 0.000 0.957 249 T CB 1.573 70.188 68.868 -0.421 0.000 1.130 249 T HN 1.903 nan 8.240 nan 0.000 0.526 250 A N 0.136 122.761 122.820 -0.324 0.000 2.609 250 A HA 0.760 5.083 4.320 0.005 0.000 0.291 250 A C -1.240 175.997 177.584 -0.579 0.000 1.096 250 A CA -0.955 50.718 52.037 -0.607 0.000 0.684 250 A CB 1.643 19.964 19.000 -1.132 0.000 1.282 250 A HN 0.627 nan 8.150 nan 0.000 0.412 251 K N 1.208 121.268 120.400 -0.567 0.000 2.513 251 K HA 0.345 4.668 4.320 0.005 0.000 0.251 251 K C -1.645 174.836 176.600 -0.198 0.000 0.939 251 K CA -0.437 55.680 56.287 -0.284 0.000 0.793 251 K CB 1.929 34.344 32.500 -0.141 0.000 1.241 251 K HN 0.702 nan 8.250 nan 0.000 0.431 252 L N 4.826 126.070 121.223 0.035 0.000 2.361 252 L HA 0.150 4.493 4.340 0.005 0.000 0.278 252 L C 0.765 177.693 176.870 0.097 0.000 1.113 252 L CA 0.111 55.048 54.840 0.161 0.000 0.849 252 L CB 0.239 42.486 42.059 0.313 0.000 1.155 252 L HN 0.674 nan 8.230 nan 0.000 0.452 253 F N 4.929 124.862 119.950 -0.028 0.000 2.274 253 F HA 0.359 4.891 4.527 0.007 0.000 0.288 253 F C 0.627 176.411 175.800 -0.027 0.000 1.069 253 F CA 0.529 58.494 58.000 -0.058 0.000 1.343 253 F CB 0.377 39.352 39.000 -0.043 0.000 1.089 253 F HN 0.439 nan 8.300 nan 0.000 0.517 254 A N 0.349 123.062 122.820 -0.179 0.000 2.606 254 A HA 0.595 4.918 4.320 0.005 0.000 0.293 254 A C -1.383 176.054 177.584 -0.245 0.000 1.082 254 A CA -0.776 51.081 52.037 -0.299 0.000 0.685 254 A CB 1.333 20.163 19.000 -0.282 0.000 1.284 254 A HN 0.140 nan 8.150 nan 0.000 0.408 255 K N 0.728 120.878 120.400 -0.417 0.000 2.513 255 K HA 0.656 4.979 4.320 0.005 0.000 0.251 255 K C -0.263 175.857 176.600 -0.800 0.000 0.939 255 K CA 0.142 55.984 56.287 -0.742 0.000 0.793 255 K CB 2.027 34.113 32.500 -0.690 0.000 1.241 255 K HN 1.471 nan 8.250 nan 0.000 0.431 256 G N 2.261 110.294 108.800 -1.279 0.000 2.677 256 G HA2 0.394 4.357 3.960 0.005 0.000 0.283 256 G HA3 0.394 4.357 3.960 0.005 0.000 0.283 256 G C -1.626 172.649 174.900 -1.043 0.000 1.221 256 G CA -0.615 43.868 45.100 -1.030 0.000 0.851 256 G HN 0.509 nan 8.290 nan 0.000 0.504 257 E N -0.720 119.147 120.200 -0.555 0.000 2.304 257 E HA 0.570 4.923 4.350 0.005 0.000 0.277 257 E C -0.621 175.912 176.600 -0.112 0.000 0.898 257 E CA -0.803 55.416 56.400 -0.301 0.000 0.764 257 E CB 2.474 31.946 29.700 -0.381 0.000 1.216 257 E HN 0.728 nan 8.360 nan 0.000 0.419 258 A N 2.542 125.413 122.820 0.086 0.000 2.303 258 A HA 0.671 4.994 4.320 0.005 0.000 0.317 258 A C -1.392 176.090 177.584 -0.170 0.000 1.149 258 A CA -0.337 51.733 52.037 0.055 0.000 0.822 258 A CB 0.379 19.535 19.000 0.259 0.000 1.131 258 A HN 0.573 nan 8.150 nan 0.000 0.493 259 Y N 0.944 121.373 120.300 0.215 0.000 2.364 259 Y HA 0.617 5.169 4.550 0.004 0.000 0.340 259 Y C 0.078 176.054 175.900 0.126 0.000 0.975 259 Y CA -0.412 57.807 58.100 0.199 0.000 1.089 259 Y CB 1.598 40.139 38.460 0.135 0.000 1.192 259 Y HN 0.536 nan 8.280 nan 0.000 0.454 260 L N 0.000 121.391 121.223 0.280 0.000 2.949 260 L HA 0.000 4.343 4.340 0.005 0.000 0.249 260 L CA 0.000 54.919 54.840 0.131 0.000 0.813 260 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502