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 1j9w_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFRVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.431 176.519 -0.147 0.000 1.175 5 W CA 0.000 57.296 57.345 -0.081 0.000 1.226 5 W CB 0.000 29.250 29.460 -0.350 0.000 1.126 6 G N 1.615 110.543 108.800 0.214 0.000 2.827 6 G HA2 0.495 4.455 3.960 0.000 0.000 0.202 6 G HA3 0.495 4.455 3.960 0.000 0.000 0.202 6 G C -1.811 173.087 174.900 -0.003 0.000 1.185 6 G CA -0.222 44.798 45.100 -0.133 0.000 0.920 6 G HN 0.473 nan 8.290 nan 0.000 0.550 7 Y N 0.580 120.979 120.300 0.165 0.000 2.563 7 Y HA 0.272 4.822 4.550 0.000 0.000 0.250 7 Y C 0.741 176.678 175.900 0.062 0.000 1.126 7 Y CA -0.205 57.946 58.100 0.086 0.000 1.231 7 Y CB 0.710 39.073 38.460 -0.162 0.000 1.288 7 Y HN 0.585 nan 8.280 nan 0.000 0.537 8 D N -0.004 120.499 120.400 0.171 0.000 2.411 8 D HA 0.191 4.831 4.640 0.000 0.000 0.251 8 D C 1.270 177.641 176.300 0.118 0.000 1.201 8 D CA 0.653 54.749 54.000 0.160 0.000 0.996 8 D CB 0.477 41.349 40.800 0.120 0.000 1.101 8 D HN 0.202 nan 8.370 nan 0.000 0.504 9 D N -0.575 119.883 120.400 0.097 0.000 2.087 9 D HA -0.206 4.434 4.640 0.000 0.000 0.192 9 D C 2.093 178.423 176.300 0.049 0.000 0.993 9 D CA 3.518 57.553 54.000 0.059 0.000 0.828 9 D CB -1.319 nan 40.800 nan 0.000 0.968 9 D HN 0.665 nan 8.370 nan 0.000 0.448 10 K N 1.083 121.517 120.400 0.056 0.000 2.052 10 K HA -0.217 4.103 4.320 0.000 0.000 0.215 10 K C 1.718 178.364 176.600 0.077 0.000 1.053 10 K CA 2.462 58.784 56.287 0.057 0.000 0.934 10 K CB -1.051 nan 32.500 nan 0.000 0.717 10 K HN 0.807 nan 8.250 nan 0.000 0.450 11 N N -1.209 117.552 118.700 0.102 0.000 2.197 11 N HA 0.224 4.965 4.740 0.000 0.000 0.228 11 N C 0.671 176.328 175.510 0.246 0.000 1.212 11 N CA 0.286 53.440 53.050 0.173 0.000 0.883 11 N CB -0.011 38.572 38.487 0.160 0.000 1.107 11 N HN 0.470 nan 8.380 nan 0.000 0.519 12 G N 0.977 109.821 108.800 0.073 0.000 2.563 12 G HA2 0.323 4.284 3.960 0.000 0.000 0.283 12 G HA3 0.323 4.284 3.960 0.000 0.000 0.283 12 G C -1.479 172.988 174.900 -0.723 0.000 1.309 12 G CA -1.294 43.722 45.100 -0.139 0.000 1.022 12 G HN -0.081 nan 8.290 nan 0.000 0.501 13 P HA -0.094 nan 4.420 nan 0.000 0.218 13 P C 1.841 178.712 177.300 -0.714 0.000 1.152 13 P CA 2.394 64.452 63.100 -1.738 0.000 0.857 13 P CB 0.051 31.082 31.700 -1.115 0.000 0.787 14 E N -0.149 119.817 120.200 -0.390 0.000 2.274 14 E HA -0.187 4.163 4.350 0.000 0.000 0.194 14 E C 1.770 178.310 176.600 -0.099 0.000 0.996 14 E CA 1.013 57.304 56.400 -0.181 0.000 0.840 14 E CB -1.136 28.496 29.700 -0.114 0.000 0.772 14 E HN 0.366 nan 8.360 nan 0.000 0.491 15 Q N -1.472 118.277 119.800 -0.085 0.000 2.282 15 Q HA 0.032 4.373 4.340 0.000 0.000 0.206 15 Q C 1.423 177.534 176.000 0.185 0.000 0.878 15 Q CA -0.116 55.715 55.803 0.046 0.000 0.944 15 Q CB -0.054 28.737 28.738 0.087 0.000 1.100 15 Q HN 0.742 nan 8.270 nan 0.000 0.509 16 W N 2.159 123.477 121.300 0.030 0.000 2.392 16 W HA -0.080 4.580 4.660 0.000 0.000 0.279 16 W C 2.248 178.823 176.519 0.094 0.000 1.225 16 W CA 1.276 58.654 57.345 0.055 0.000 1.233 16 W CB -1.009 28.413 29.460 -0.062 0.000 1.122 16 W HN 0.272 nan 8.180 nan 0.000 0.561 17 S N 0.179 116.031 115.700 0.253 0.000 2.442 17 S HA -0.199 4.271 4.470 0.000 0.000 0.236 17 S C 1.684 176.348 174.600 0.107 0.000 1.007 17 S CA 1.263 59.559 58.200 0.160 0.000 0.965 17 S CB -0.394 62.865 63.200 0.099 0.000 0.773 17 S HN 0.284 nan 8.310 nan 0.000 0.504 18 K N 1.014 121.475 120.400 0.102 0.000 2.032 18 K HA 0.053 4.373 4.320 0.000 0.000 0.209 18 K C 1.873 178.461 176.600 -0.020 0.000 1.048 18 K CA 1.775 58.089 56.287 0.044 0.000 0.927 18 K CB -0.362 32.168 32.500 0.051 0.000 0.712 18 K HN 0.441 nan 8.250 nan 0.000 0.441 19 L N -1.164 120.027 121.223 -0.052 0.000 2.513 19 L HA 0.093 4.433 4.340 0.000 0.000 0.222 19 L C 0.052 176.550 176.870 -0.620 0.000 1.096 19 L CA 0.055 54.699 54.840 -0.326 0.000 0.857 19 L CB 0.271 42.102 42.059 -0.381 0.000 1.026 19 L HN 0.078 nan 8.230 nan 0.000 0.469 20 Y N -0.378 119.901 120.300 -0.035 0.000 2.748 20 Y HA 0.324 4.874 4.550 0.000 0.000 0.359 20 Y C -1.883 174.003 175.900 -0.022 0.000 1.030 20 Y CA -2.016 56.040 58.100 -0.073 0.000 1.169 20 Y CB 0.458 38.812 38.460 -0.176 0.000 1.127 20 Y HN -0.104 nan 8.280 nan 0.000 0.644 21 P HA -0.154 nan 4.420 nan 0.000 0.222 21 P C 1.743 179.084 177.300 0.068 0.000 1.147 21 P CA 0.889 64.022 63.100 0.054 0.000 0.790 21 P CB 0.412 32.124 31.700 0.020 0.000 0.780 22 I N 0.467 121.083 120.570 0.077 0.000 2.423 22 I HA -0.225 3.945 4.170 0.000 0.000 0.254 22 I C 1.987 178.154 176.117 0.083 0.000 1.151 22 I CA 0.670 62.017 61.300 0.078 0.000 1.421 22 I CB -1.164 36.885 38.000 0.081 0.000 1.079 22 I HN -0.127 nan 8.210 nan 0.000 0.431 23 A N -0.167 122.716 122.820 0.105 0.000 2.042 23 A HA -0.249 4.071 4.320 0.000 0.000 0.222 23 A C 1.824 179.462 177.584 0.091 0.000 1.167 23 A CA 2.152 54.261 52.037 0.121 0.000 0.649 23 A CB -1.114 18.001 19.000 0.192 0.000 0.809 23 A HN 0.664 nan 8.150 nan 0.000 0.457 24 N N -0.568 118.176 118.700 0.073 0.000 2.320 24 N HA 0.333 5.074 4.740 0.000 0.000 0.237 24 N C 0.620 176.161 175.510 0.051 0.000 1.129 24 N CA 0.078 53.160 53.050 0.053 0.000 0.854 24 N CB 0.533 39.046 38.487 0.043 0.000 1.083 24 N HN 0.451 nan 8.380 nan 0.000 0.504 25 G N -0.293 108.543 108.800 0.061 0.000 2.543 25 G HA2 0.037 3.997 3.960 0.000 0.000 0.290 25 G HA3 0.037 3.997 3.960 0.000 0.000 0.290 25 G C 0.696 175.633 174.900 0.063 0.000 1.310 25 G CA -0.411 44.726 45.100 0.061 0.000 1.025 25 G HN 0.150 nan 8.290 nan 0.000 0.502 26 N N -0.577 118.162 118.700 0.065 0.000 2.446 26 N HA -0.040 4.700 4.740 0.000 0.000 0.179 26 N C 0.436 176.000 175.510 0.090 0.000 1.054 26 N CA 0.495 53.585 53.050 0.066 0.000 0.905 26 N CB 0.206 38.728 38.487 0.057 0.000 0.973 26 N HN 0.442 nan 8.380 nan 0.000 0.448 27 N N 0.481 119.245 118.700 0.108 0.000 2.535 27 N HA 0.121 4.861 4.740 0.000 0.000 0.294 27 N C -0.542 175.076 175.510 0.180 0.000 1.408 27 N CA -0.221 52.919 53.050 0.151 0.000 0.927 27 N CB 0.713 39.282 38.487 0.136 0.000 1.276 27 N HN -0.018 nan 8.380 nan 0.000 0.505 28 Q N 0.103 119.994 119.800 0.152 0.000 2.249 28 Q HA 0.464 4.805 4.340 0.000 0.000 0.226 28 Q C -0.420 175.691 176.000 0.186 0.000 0.983 28 Q CA 0.092 55.985 55.803 0.150 0.000 0.930 28 Q CB 1.602 30.399 28.738 0.098 0.000 1.193 28 Q HN 0.084 nan 8.270 nan 0.000 0.508 29 S N 1.573 117.371 115.700 0.165 0.000 2.626 29 S HA 0.568 5.038 4.470 0.000 0.000 0.275 29 S C -2.700 171.892 174.600 -0.013 0.000 1.175 29 S CA -0.725 57.551 58.200 0.127 0.000 0.982 29 S CB 2.268 65.689 63.200 0.368 0.000 1.093 29 S HN 0.389 nan 8.310 nan 0.000 0.472 30 P HA 0.773 nan 4.420 nan 0.000 0.300 30 P C -1.497 175.547 177.300 -0.428 0.000 1.306 30 P CA -0.820 61.873 63.100 -0.678 0.000 1.113 30 P CB 1.986 33.155 31.700 -0.886 0.000 1.615 31 V N -3.043 116.614 119.914 -0.428 0.000 3.074 31 V HA 0.636 4.756 4.120 0.000 0.000 0.314 31 V C -0.527 175.423 176.094 -0.241 0.000 1.117 31 V CA -0.997 61.117 62.300 -0.310 0.000 1.014 31 V CB 1.572 33.119 31.823 -0.459 0.000 1.057 31 V HN 0.433 nan 8.190 nan 0.000 0.438 32 D N 0.744 121.018 120.400 -0.211 0.000 2.304 32 D HA 0.417 5.057 4.640 0.000 0.000 0.250 32 D C -0.502 175.642 176.300 -0.261 0.000 1.107 32 D CA 0.026 53.915 54.000 -0.185 0.000 0.885 32 D CB 0.900 41.617 40.800 -0.140 0.000 1.192 32 D HN 0.600 nan 8.370 nan 0.000 0.436 33 I N 3.069 123.452 120.570 -0.311 0.000 2.297 33 I HA 0.265 4.435 4.170 0.000 0.000 0.291 33 I C 0.625 176.535 176.117 -0.346 0.000 1.033 33 I CA -0.413 60.624 61.300 -0.438 0.000 1.253 33 I CB 0.977 38.513 38.000 -0.773 0.000 1.396 33 I HN 0.388 nan 8.210 nan 0.000 0.476 34 K N 3.743 123.992 120.400 -0.252 0.000 2.310 34 K HA 0.272 4.593 4.320 0.000 0.000 0.290 34 K C 1.123 177.615 176.600 -0.180 0.000 1.077 34 K CA -0.044 56.138 56.287 -0.175 0.000 0.922 34 K CB -0.169 32.261 32.500 -0.116 0.000 1.057 34 K HN 0.794 nan 8.250 nan 0.000 0.479 35 T N -1.523 112.933 114.554 -0.163 0.000 2.788 35 T HA -0.218 4.132 4.350 0.000 0.000 0.268 35 T C 2.080 176.768 174.700 -0.019 0.000 1.044 35 T CA 1.813 63.860 62.100 -0.089 0.000 1.139 35 T CB -0.439 68.434 68.868 0.008 0.000 0.867 35 T HN 0.926 nan 8.240 nan 0.000 0.454 36 S N 1.173 116.857 115.700 -0.026 0.000 2.493 36 S HA -0.065 4.405 4.470 0.000 0.000 0.243 36 S C 1.602 176.192 174.600 -0.016 0.000 0.991 36 S CA 0.750 58.941 58.200 -0.014 0.000 0.957 36 S CB -0.296 62.892 63.200 -0.020 0.000 0.756 36 S HN 0.539 nan 8.310 nan 0.000 0.521 37 E N 1.279 121.460 120.200 -0.032 0.000 2.601 37 E HA 0.110 4.460 4.350 0.000 0.000 0.219 37 E C 0.363 176.952 176.600 -0.019 0.000 0.964 37 E CA 0.361 56.744 56.400 -0.028 0.000 1.050 37 E CB 0.984 30.657 29.700 -0.045 0.000 1.068 37 E HN 0.763 nan 8.360 nan 0.000 0.496 38 T N 0.148 114.695 114.554 -0.011 0.000 2.918 38 T HA 0.291 4.641 4.350 0.000 0.000 0.302 38 T C 0.306 175.045 174.700 0.065 0.000 1.045 38 T CA -0.418 61.703 62.100 0.036 0.000 1.114 38 T CB 1.444 70.380 68.868 0.114 0.000 0.965 38 T HN -0.309 nan 8.240 nan 0.000 0.540 39 K N 1.766 122.209 120.400 0.072 0.000 2.221 39 K HA 0.263 4.583 4.320 0.000 0.000 0.258 39 K C -0.638 176.011 176.600 0.081 0.000 0.944 39 K CA -0.759 55.567 56.287 0.066 0.000 0.823 39 K CB 1.521 34.043 32.500 0.036 0.000 1.113 39 K HN 0.922 nan 8.250 nan 0.000 0.431 40 H N 1.306 120.378 119.070 0.004 0.000 2.767 40 H HA 0.125 4.681 4.556 0.000 0.000 0.316 40 H C -0.918 174.413 175.328 0.004 0.000 1.059 40 H CA 0.118 56.157 56.048 -0.015 0.000 1.461 40 H CB 0.564 30.297 29.762 -0.048 0.000 1.475 40 H HN 0.387 nan 8.280 nan 0.000 0.531 41 D N 3.069 123.030 120.400 -0.733 0.000 2.381 41 D HA 0.055 4.695 4.640 0.000 0.000 0.235 41 D C 0.966 176.852 176.300 -0.690 0.000 1.068 41 D CA -0.338 53.355 54.000 -0.511 0.000 0.832 41 D CB 1.237 41.904 40.800 -0.221 0.000 1.101 41 D HN 0.715 nan 8.370 nan 0.000 0.515 42 T N 0.020 114.351 114.554 -0.371 0.000 3.085 42 T HA -0.107 4.243 4.350 0.000 0.000 0.263 42 T C 1.609 176.288 174.700 -0.035 0.000 1.127 42 T CA 1.070 63.114 62.100 -0.092 0.000 1.103 42 T CB -0.216 68.691 68.868 0.064 0.000 0.921 42 T HN 0.261 nan 8.240 nan 0.000 0.510 43 S N 0.902 116.561 115.700 -0.068 0.000 2.489 43 S HA 0.218 4.688 4.470 0.000 0.000 0.228 43 S C 0.790 175.386 174.600 -0.008 0.000 0.995 43 S CA -0.435 57.749 58.200 -0.026 0.000 0.934 43 S CB -0.859 62.325 63.200 -0.026 0.000 0.771 43 S HN 0.562 nan 8.310 nan 0.000 0.522 44 L N 2.164 123.379 121.223 -0.012 0.000 2.499 44 L HA 0.231 4.571 4.340 0.000 0.000 0.273 44 L C 0.498 177.437 176.870 0.114 0.000 1.195 44 L CA 0.057 54.937 54.840 0.067 0.000 0.882 44 L CB 0.379 42.490 42.059 0.087 0.000 1.133 44 L HN 0.197 nan 8.230 nan 0.000 0.483 45 K N 3.889 124.366 120.400 0.129 0.000 2.132 45 K HA 0.428 4.748 4.320 0.000 0.000 0.241 45 K C -2.329 174.398 176.600 0.210 0.000 1.000 45 K CA -1.765 54.592 56.287 0.116 0.000 0.911 45 K CB 0.624 33.162 32.500 0.063 0.000 1.093 45 K HN 0.275 nan 8.250 nan 0.000 0.460 46 P HA -0.057 nan 4.420 nan 0.000 0.264 46 P C -0.356 177.016 177.300 0.119 0.000 1.183 46 P CA 0.040 63.251 63.100 0.186 0.000 0.763 46 P CB 0.268 32.017 31.700 0.082 0.000 0.807 47 I N 1.891 122.510 120.570 0.082 0.000 2.752 47 I HA 0.004 4.174 4.170 0.000 0.000 0.287 47 I C 0.931 177.010 176.117 -0.064 0.000 1.188 47 I CA 0.904 62.142 61.300 -0.103 0.000 1.427 47 I CB 0.036 37.879 38.000 -0.261 0.000 1.365 47 I HN 0.299 nan 8.210 nan 0.000 0.585 48 S N 6.494 122.139 115.700 -0.090 0.000 2.659 48 S HA 0.564 5.034 4.470 0.000 0.000 0.312 48 S C -0.753 173.739 174.600 -0.181 0.000 1.114 48 S CA -0.652 57.482 58.200 -0.110 0.000 1.063 48 S CB 0.756 63.910 63.200 -0.075 0.000 0.996 48 S HN 0.393 nan 8.310 nan 0.000 0.478 49 V N 2.969 122.719 119.914 -0.273 0.000 2.384 49 V HA 0.771 4.892 4.120 0.000 0.000 0.287 49 V C 0.013 175.800 176.094 -0.513 0.000 1.020 49 V CA -0.489 61.517 62.300 -0.489 0.000 0.850 49 V CB 1.287 32.634 31.823 -0.793 0.000 0.987 49 V HN 0.697 nan 8.190 nan 0.000 0.436 50 S N 4.844 120.329 115.700 -0.358 0.000 2.516 50 S HA 0.647 5.118 4.470 0.000 0.000 0.268 50 S C -1.017 173.564 174.600 -0.031 0.000 1.251 50 S CA -0.380 57.702 58.200 -0.196 0.000 1.153 50 S CB -0.147 63.004 63.200 -0.081 0.000 1.009 50 S HN 0.669 nan 8.310 nan 0.000 0.479 51 Y N 2.517 122.794 120.300 -0.039 0.000 2.334 51 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 51 Y C 0.661 176.569 175.900 0.014 0.000 1.130 51 Y CA -1.924 56.159 58.100 -0.028 0.000 1.163 51 Y CB 0.574 38.989 38.460 -0.075 0.000 1.207 51 Y HN 0.462 nan 8.280 nan 0.000 0.471 52 N N 4.763 123.602 118.700 0.232 0.000 2.437 52 N HA 0.239 4.980 4.740 0.000 0.000 0.259 52 N C -2.147 173.500 175.510 0.228 0.000 0.983 52 N CA -2.476 50.679 53.050 0.176 0.000 0.937 52 N CB 1.700 40.273 38.487 0.143 0.000 1.122 52 N HN 0.239 nan 8.380 nan 0.000 0.499 53 P HA -0.025 nan 4.420 nan 0.000 0.236 53 P C 0.491 177.914 177.300 0.205 0.000 1.172 53 P CA 0.530 63.762 63.100 0.219 0.000 0.759 53 P CB 0.201 31.984 31.700 0.138 0.000 0.843 54 A N 0.046 122.967 122.820 0.168 0.000 2.178 54 A HA 0.004 4.324 4.320 0.000 0.000 0.211 54 A C 2.041 179.719 177.584 0.155 0.000 1.157 54 A CA 1.335 53.453 52.037 0.135 0.000 0.780 54 A CB -1.326 17.734 19.000 0.101 0.000 0.828 54 A HN 0.331 nan 8.150 nan 0.000 0.476 55 T N -1.821 112.874 114.554 0.234 0.000 3.055 55 T HA 0.363 4.713 4.350 0.000 0.000 0.265 55 T C 1.062 175.862 174.700 0.166 0.000 1.111 55 T CA 0.446 62.706 62.100 0.267 0.000 1.118 55 T CB -0.662 68.433 68.868 0.379 0.000 0.909 55 T HN 0.666 nan 8.240 nan 0.000 0.501 56 A N 1.238 124.082 122.820 0.039 0.000 2.587 56 A HA 0.311 4.631 4.320 0.000 0.000 0.233 56 A C 1.271 178.744 177.584 -0.185 0.000 1.049 56 A CA 0.404 52.163 52.037 -0.462 0.000 0.754 56 A CB 0.121 19.101 19.000 -0.033 0.000 0.977 56 A HN 0.491 nan 8.150 nan 0.000 0.509 57 K N -0.051 120.217 120.400 -0.220 0.000 2.890 57 K HA 0.187 4.507 4.320 0.000 0.000 0.202 57 K C -0.126 176.468 176.600 -0.010 0.000 1.592 57 K CA 0.692 56.941 56.287 -0.063 0.000 1.197 57 K CB 0.546 33.023 32.500 -0.038 0.000 1.913 57 K HN 0.844 nan 8.250 nan 0.000 0.550 58 E N 0.867 121.038 120.200 -0.047 0.000 2.354 58 E HA 0.306 4.656 4.350 0.000 0.000 0.283 58 E C -1.938 174.612 176.600 -0.082 0.000 0.938 58 E CA -0.483 55.910 56.400 -0.012 0.000 0.777 58 E CB 1.981 31.678 29.700 -0.005 0.000 1.222 58 E HN 0.220 nan 8.360 nan 0.000 0.423 59 I N 6.165 126.704 120.570 -0.052 0.000 2.354 59 I HA 0.497 4.668 4.170 0.000 0.000 0.292 59 I C -1.200 174.899 176.117 -0.030 0.000 0.989 59 I CA -0.767 60.462 61.300 -0.118 0.000 1.188 59 I CB 0.597 38.496 38.000 -0.169 0.000 1.342 59 I HN 0.558 nan 8.210 nan 0.000 0.457 60 I N 6.680 127.244 120.570 -0.011 0.000 2.545 60 I HA 0.323 4.493 4.170 0.000 0.000 0.292 60 I C -0.557 175.583 176.117 0.038 0.000 1.040 60 I CA -0.887 60.414 61.300 0.002 0.000 1.068 60 I CB 1.849 39.841 38.000 -0.014 0.000 1.251 60 I HN 0.523 nan 8.210 nan 0.000 0.424 61 N N 5.395 124.107 118.700 0.020 0.000 2.419 61 N HA 0.190 4.930 4.740 0.000 0.000 0.264 61 N C -0.001 175.485 175.510 -0.041 0.000 1.031 61 N CA -0.291 52.770 53.050 0.019 0.000 0.951 61 N CB 1.911 40.402 38.487 0.007 0.000 1.101 61 N HN 0.557 nan 8.380 nan 0.000 0.488 62 V N 1.681 121.529 119.914 -0.111 0.000 3.121 62 V HA 0.477 4.597 4.120 0.000 0.000 0.344 62 V C 1.192 177.151 176.094 -0.225 0.000 1.390 62 V CA 0.424 62.627 62.300 -0.161 0.000 1.177 62 V CB -0.317 31.397 31.823 -0.182 0.000 1.163 62 V HN 0.771 nan 8.190 nan 0.000 0.484 63 G N 2.455 111.155 108.800 -0.167 0.000 2.396 63 G HA2 -0.401 3.560 3.960 0.000 0.000 0.242 63 G HA3 -0.401 3.560 3.960 0.000 0.000 0.242 63 G C 0.682 175.511 174.900 -0.117 0.000 1.069 63 G CA 1.461 46.490 45.100 -0.119 0.000 0.633 63 G HN 1.257 nan 8.290 nan 0.000 0.517 64 H N -1.478 117.501 119.070 -0.152 0.000 3.241 64 H HA 0.731 5.287 4.556 0.000 0.000 0.260 64 H C 0.930 176.164 175.328 -0.156 0.000 1.084 64 H CA 1.007 56.976 56.048 -0.133 0.000 1.203 64 H CB 0.383 30.046 29.762 -0.165 0.000 1.524 64 H HN 0.695 nan 8.280 nan 0.000 0.521 65 S N -0.598 114.683 115.700 -0.699 0.000 2.800 65 S HA 0.562 5.032 4.470 0.000 0.000 0.293 65 S C -1.848 172.666 174.600 -0.143 0.000 1.209 65 S CA -0.565 57.398 58.200 -0.394 0.000 0.884 65 S CB 0.503 63.343 63.200 -0.601 0.000 1.244 65 S HN 0.347 nan 8.310 nan 0.000 0.540 66 F N 0.744 120.605 119.950 -0.148 0.000 2.640 66 F HA 0.967 5.494 4.527 0.000 0.000 0.324 66 F C -0.527 175.200 175.800 -0.122 0.000 1.077 66 F CA -0.989 56.944 58.000 -0.111 0.000 0.965 66 F CB 1.070 40.053 39.000 -0.028 0.000 1.351 66 F HN 0.875 nan 8.300 nan 0.000 0.487 67 R N 0.222 120.628 120.500 -0.157 0.000 2.734 67 R HA 0.796 5.136 4.340 0.000 0.000 0.271 67 R C -2.469 173.631 176.300 -0.335 0.000 1.021 67 R CA -1.228 54.654 56.100 -0.364 0.000 0.893 67 R CB 1.718 31.873 30.300 -0.242 0.000 1.244 67 R HN 0.558 nan 8.270 nan 0.000 0.464 68 V N 2.208 121.737 119.914 -0.643 0.000 2.347 68 V HA 0.314 4.434 4.120 0.000 0.000 0.280 68 V C -0.548 175.363 176.094 -0.306 0.000 1.021 68 V CA -0.878 61.015 62.300 -0.679 0.000 0.847 68 V CB 1.290 32.302 31.823 -1.352 0.000 0.990 68 V HN 0.625 nan 8.190 nan 0.000 0.444 69 N N 3.487 122.089 118.700 -0.162 0.000 2.518 69 N HA 0.505 5.245 4.740 0.000 0.000 0.283 69 N C -0.869 174.646 175.510 0.008 0.000 1.119 69 N CA -0.108 52.959 53.050 0.028 0.000 0.983 69 N CB 1.489 40.005 38.487 0.050 0.000 1.139 69 N HN 0.384 nan 8.380 nan 0.000 0.465 70 F N 0.363 120.369 119.950 0.095 0.000 2.492 70 F HA 0.252 4.779 4.527 0.000 0.000 0.327 70 F C 1.046 176.936 175.800 0.151 0.000 1.079 70 F CA -0.839 57.237 58.000 0.128 0.000 0.967 70 F CB 0.975 40.035 39.000 0.100 0.000 1.169 70 F HN 0.257 nan 8.300 nan 0.000 0.472 71 E N 1.992 122.352 120.200 0.266 0.000 2.480 71 E HA -0.008 4.342 4.350 0.000 0.000 0.258 71 E C -0.447 176.307 176.600 0.256 0.000 0.984 71 E CA 0.446 56.973 56.400 0.213 0.000 0.930 71 E CB 0.304 30.099 29.700 0.158 0.000 0.936 71 E HN 0.480 nan 8.360 nan 0.000 0.466 72 D N 3.389 123.940 120.400 0.253 0.000 2.945 72 D HA -0.038 4.602 4.640 0.000 0.000 0.366 72 D C 0.104 176.570 176.300 0.276 0.000 1.352 72 D CA -0.260 53.919 54.000 0.299 0.000 0.810 72 D CB -0.260 40.827 40.800 0.478 0.000 1.170 72 D HN 0.447 nan 8.370 nan 0.000 0.461 73 N N -0.303 118.508 118.700 0.185 0.000 2.422 73 N HA -0.039 4.701 4.740 0.000 0.000 0.181 73 N C -0.410 175.163 175.510 0.105 0.000 1.080 73 N CA 0.130 53.269 53.050 0.148 0.000 0.893 73 N CB 0.454 39.005 38.487 0.107 0.000 0.973 73 N HN 0.073 nan 8.380 nan 0.000 0.456 74 D N 0.586 121.041 120.400 0.090 0.000 2.340 74 D HA 0.259 4.899 4.640 0.000 0.000 0.243 74 D C -0.087 176.212 176.300 -0.002 0.000 0.988 74 D CA -0.532 53.495 54.000 0.045 0.000 0.959 74 D CB 1.019 41.854 40.800 0.058 0.000 1.226 74 D HN -0.080 nan 8.370 nan 0.000 0.509 75 N N 0.391 119.074 118.700 -0.027 0.000 2.327 75 N HA 0.080 4.820 4.740 0.000 0.000 0.231 75 N C 1.209 176.718 175.510 -0.001 0.000 1.130 75 N CA -0.045 52.974 53.050 -0.051 0.000 0.845 75 N CB 0.380 38.816 38.487 -0.086 0.000 1.073 75 N HN 0.203 nan 8.380 nan 0.000 0.496 76 R N 0.069 120.589 120.500 0.034 0.000 2.091 76 R HA 0.028 4.368 4.340 0.000 0.000 0.238 76 R C 0.053 176.405 176.300 0.087 0.000 1.136 76 R CA 0.918 57.055 56.100 0.061 0.000 0.959 76 R CB 0.006 30.357 30.300 0.085 0.000 0.856 76 R HN -0.012 nan 8.270 nan 0.000 0.437 77 S N 1.015 116.776 115.700 0.102 0.000 2.461 77 S HA 0.345 4.815 4.470 0.000 0.000 0.322 77 S C -0.267 174.421 174.600 0.147 0.000 1.063 77 S CA -0.812 57.486 58.200 0.164 0.000 1.120 77 S CB 1.508 64.758 63.200 0.083 0.000 0.968 77 S HN 0.126 nan 8.310 nan 0.000 0.467 78 V N 1.527 121.539 119.914 0.162 0.000 3.046 78 V HA 0.821 4.942 4.120 0.000 0.000 0.316 78 V C -0.771 175.369 176.094 0.077 0.000 1.104 78 V CA -1.266 61.077 62.300 0.072 0.000 1.006 78 V CB 1.654 33.461 31.823 -0.025 0.000 1.058 78 V HN 0.588 nan 8.190 nan 0.000 0.440 79 L N 1.590 122.767 121.223 -0.078 0.000 2.341 79 L HA 1.004 5.344 4.340 0.000 0.000 0.278 79 L C -0.183 176.581 176.870 -0.176 0.000 1.005 79 L CA 0.054 54.748 54.840 -0.243 0.000 0.818 79 L CB 0.952 42.596 42.059 -0.692 0.000 1.259 79 L HN 1.292 nan 8.230 nan 0.000 0.418 80 K N 2.538 122.882 120.400 -0.095 0.000 2.480 80 K HA 0.998 5.318 4.320 0.000 0.000 0.258 80 K C 0.105 176.749 176.600 0.073 0.000 0.990 80 K CA -0.259 56.036 56.287 0.012 0.000 0.857 80 K CB 0.994 33.491 32.500 -0.005 0.000 1.384 80 K HN 1.887 nan 8.250 nan 0.000 0.446 81 G N -1.035 107.852 108.800 0.145 0.000 2.416 81 G HA2 0.414 4.374 3.960 0.000 0.000 0.203 81 G HA3 0.414 4.374 3.960 0.000 0.000 0.203 81 G C 1.325 176.242 174.900 0.029 0.000 1.227 81 G CA 0.939 46.084 45.100 0.074 0.000 1.041 81 G HN 2.459 nan 8.290 nan 0.000 0.546 82 G N 0.504 109.259 108.800 -0.075 0.000 2.698 82 G HA2 -0.185 3.775 3.960 0.000 0.000 0.346 82 G HA3 -0.185 3.775 3.960 0.000 0.000 0.346 82 G C -0.015 174.763 174.900 -0.203 0.000 1.287 82 G CA 2.585 47.577 45.100 -0.180 0.000 0.990 82 G HN 1.474 nan 8.290 nan 0.000 0.545 83 P HA 0.243 nan 4.420 nan 0.000 0.251 83 P C 0.096 177.135 177.300 -0.436 0.000 1.223 83 P CA 0.284 63.089 63.100 -0.491 0.000 0.796 83 P CB 0.116 31.461 31.700 -0.591 0.000 1.068 84 F N 1.287 121.232 119.950 -0.008 0.000 2.375 84 F HA 0.229 4.756 4.527 0.000 0.000 0.333 84 F C 1.925 177.752 175.800 0.046 0.000 1.104 84 F CA -0.491 57.539 58.000 0.051 0.000 1.149 84 F CB 0.612 39.664 39.000 0.087 0.000 1.190 84 F HN -0.172 nan 8.300 nan 0.000 0.533 85 S N -1.802 114.042 115.700 0.239 0.000 2.512 85 S HA 0.185 4.655 4.470 0.000 0.000 0.216 85 S C -0.137 174.516 174.600 0.088 0.000 1.006 85 S CA -0.259 58.016 58.200 0.124 0.000 0.915 85 S CB -0.031 63.211 63.200 0.070 0.000 0.824 85 S HN 0.488 nan 8.310 nan 0.000 0.497 86 D N 2.702 123.170 120.400 0.112 0.000 2.185 86 D HA 0.460 5.100 4.640 0.000 0.000 0.247 86 D C -0.163 176.099 176.300 -0.063 0.000 1.027 86 D CA -0.108 53.870 54.000 -0.036 0.000 0.861 86 D CB 2.063 42.761 40.800 -0.170 0.000 1.202 86 D HN 0.315 nan 8.370 nan 0.000 0.453 87 S N 1.508 117.126 115.700 -0.137 0.000 2.585 87 S HA 0.315 4.785 4.470 0.000 0.000 0.273 87 S C -0.671 173.723 174.600 -0.344 0.000 1.339 87 S CA -0.177 57.935 58.200 -0.146 0.000 1.028 87 S CB 0.426 63.554 63.200 -0.121 0.000 0.906 87 S HN 0.305 nan 8.310 nan 0.000 0.528 88 Y N 0.621 120.701 120.300 -0.366 0.000 2.429 88 Y HA 0.506 5.057 4.550 0.000 0.000 0.342 88 Y C 0.577 176.311 175.900 -0.278 0.000 1.004 88 Y CA -0.922 56.953 58.100 -0.374 0.000 1.075 88 Y CB 1.626 39.803 38.460 -0.472 0.000 1.214 88 Y HN 0.756 nan 8.280 nan 0.000 0.455 89 R N 3.515 123.863 120.500 -0.254 0.000 2.229 89 R HA 0.412 4.752 4.340 0.000 0.000 0.328 89 R C -1.117 175.193 176.300 0.017 0.000 1.009 89 R CA -0.888 55.049 56.100 -0.272 0.000 0.864 89 R CB 0.514 30.375 30.300 -0.732 0.000 1.085 89 R HN 0.740 nan 8.270 nan 0.000 0.453 90 L N 6.320 127.592 121.223 0.081 0.000 2.499 90 L HA 0.079 4.419 4.340 0.000 0.000 0.273 90 L C -0.185 176.718 176.870 0.055 0.000 1.195 90 L CA 0.842 55.617 54.840 -0.108 0.000 0.882 90 L CB 0.345 42.130 42.059 -0.458 0.000 1.133 90 L HN 0.839 nan 8.230 nan 0.000 0.483 91 F N 1.092 121.003 119.950 -0.065 0.000 2.856 91 F HA 0.477 5.004 4.527 0.000 0.000 0.338 91 F C -0.213 175.693 175.800 0.177 0.000 1.005 91 F CA -0.007 58.086 58.000 0.155 0.000 1.155 91 F CB -0.282 38.895 39.000 0.295 0.000 1.010 91 F HN 0.483 nan 8.300 nan 0.000 0.587 92 Q N 1.222 120.736 119.800 -0.477 0.000 2.776 92 Q HA 0.510 4.850 4.340 0.000 0.000 0.289 92 Q C -1.426 174.452 176.000 -0.203 0.000 0.912 92 Q CA -0.927 54.780 55.803 -0.160 0.000 0.789 92 Q CB 1.783 30.423 28.738 -0.164 0.000 1.498 92 Q HN 0.295 nan 8.270 nan 0.000 0.408 93 F N -1.017 118.848 119.950 -0.141 0.000 2.577 93 F HA 0.954 5.481 4.527 0.000 0.000 0.318 93 F C -0.461 175.185 175.800 -0.257 0.000 1.065 93 F CA -0.608 57.234 58.000 -0.262 0.000 0.929 93 F CB 1.965 40.826 39.000 -0.232 0.000 1.237 93 F HN 0.894 nan 8.300 nan 0.000 0.468 94 H N -0.554 118.345 119.070 -0.285 0.000 2.928 94 H HA 0.621 5.177 4.556 0.000 0.000 0.285 94 H C -2.260 172.635 175.328 -0.722 0.000 1.438 94 H CA -1.197 54.508 56.048 -0.571 0.000 1.176 94 H CB 1.696 31.179 29.762 -0.465 0.000 1.864 94 H HN 0.663 nan 8.280 nan 0.000 0.567 95 F N -0.007 119.815 119.950 -0.214 0.000 2.577 95 F HA 0.450 4.977 4.527 0.000 0.000 0.318 95 F C 0.214 175.832 175.800 -0.304 0.000 1.065 95 F CA -0.712 57.197 58.000 -0.150 0.000 0.929 95 F CB 2.032 40.894 39.000 -0.230 0.000 1.237 95 F HN 0.375 nan 8.300 nan 0.000 0.468 96 H N 0.221 119.319 119.070 0.047 0.000 2.569 96 H HA 0.412 4.968 4.556 0.000 0.000 0.357 96 H C -1.240 174.168 175.328 0.133 0.000 1.153 96 H CA -0.765 55.198 56.048 -0.143 0.000 1.193 96 H CB 2.326 32.001 29.762 -0.146 0.000 1.602 96 H HN 0.825 nan 8.280 nan 0.000 0.523 97 W N 0.748 122.125 121.300 0.129 0.000 3.018 97 W HA 0.668 5.328 4.660 0.000 0.000 0.382 97 W C -0.932 175.684 176.519 0.162 0.000 1.161 97 W CA -1.327 56.127 57.345 0.182 0.000 1.144 97 W CB 0.412 30.021 29.460 0.249 0.000 1.499 97 W HN 0.693 nan 8.180 nan 0.000 0.596 98 G N -0.289 108.811 108.800 0.500 0.000 2.568 98 G HA2 0.421 4.381 3.960 0.000 0.000 0.313 98 G HA3 0.421 4.381 3.960 0.000 0.000 0.313 98 G C 0.295 175.419 174.900 0.372 0.000 1.227 98 G CA -0.375 44.918 45.100 0.322 0.000 0.979 98 G HN 0.950 nan 8.290 nan 0.000 0.486 99 S N -1.254 114.563 115.700 0.194 0.000 2.453 99 S HA 0.018 4.488 4.470 0.000 0.000 0.231 99 S C 1.270 175.939 174.600 0.115 0.000 1.005 99 S CA 1.215 59.507 58.200 0.153 0.000 0.949 99 S CB -0.454 62.738 63.200 -0.012 0.000 0.774 99 S HN 1.050 nan 8.310 nan 0.000 0.510 100 T N 0.229 114.839 114.554 0.093 0.000 2.940 100 T HA 0.415 4.765 4.350 0.000 0.000 0.288 100 T C 0.590 175.353 174.700 0.105 0.000 1.033 100 T CA -0.653 61.492 62.100 0.075 0.000 1.033 100 T CB 1.366 70.259 68.868 0.042 0.000 1.079 100 T HN 0.376 nan 8.240 nan 0.000 0.496 101 N N -0.090 118.659 118.700 0.081 0.000 2.398 101 N HA 0.005 4.745 4.740 0.000 0.000 0.188 101 N C 1.382 176.939 175.510 0.077 0.000 1.122 101 N CA 0.517 53.624 53.050 0.095 0.000 0.866 101 N CB -0.195 38.333 38.487 0.069 0.000 0.970 101 N HN 0.832 nan 8.380 nan 0.000 0.462 102 E N 1.196 121.429 120.200 0.054 0.000 1.995 102 E HA -0.198 4.152 4.350 0.000 0.000 0.207 102 E C 1.012 177.638 176.600 0.045 0.000 1.016 102 E CA 2.025 58.445 56.400 0.033 0.000 0.865 102 E CB -1.696 nan 29.700 nan 0.000 0.797 102 E HN 0.864 nan 8.360 nan 0.000 0.491 103 H N -0.952 118.149 119.070 0.053 0.000 2.691 103 H HA 0.642 5.198 4.556 0.000 0.000 0.281 103 H C 0.661 176.053 175.328 0.106 0.000 1.121 103 H CA -0.037 56.051 56.048 0.067 0.000 1.254 103 H CB 0.931 nan 29.762 nan 0.000 1.390 103 H HN 0.702 nan 8.280 nan 0.000 0.491 104 G N 1.191 110.089 108.800 0.163 0.000 3.695 104 G HA2 0.251 4.211 3.960 0.000 0.000 0.277 104 G HA3 0.251 4.211 3.960 0.000 0.000 0.277 104 G C 0.795 175.824 174.900 0.214 0.000 1.001 104 G CA 0.624 45.844 45.100 0.200 0.000 0.837 104 G HN 0.982 nan 8.290 nan 0.000 0.492 105 S N -0.568 115.262 115.700 0.216 0.000 2.608 105 S HA 0.343 4.813 4.470 0.000 0.000 0.261 105 S C 0.741 175.404 174.600 0.105 0.000 1.314 105 S CA -0.022 58.303 58.200 0.209 0.000 0.992 105 S CB 1.942 65.300 63.200 0.264 0.000 0.935 105 S HN 0.242 nan 8.310 nan 0.000 0.564 106 E N 0.200 120.432 120.200 0.054 0.000 2.083 106 E HA 0.080 4.430 4.350 0.000 0.000 0.193 106 E C -0.007 176.493 176.600 -0.167 0.000 0.950 106 E CA 0.206 56.548 56.400 -0.097 0.000 0.849 106 E CB -0.251 29.308 29.700 -0.235 0.000 0.827 106 E HN 0.762 nan 8.360 nan 0.000 0.465 107 H N 0.697 119.720 119.070 -0.078 0.000 2.822 107 H HA 0.081 4.637 4.556 0.000 0.000 0.373 107 H C 0.108 175.410 175.328 -0.045 0.000 1.223 107 H CA 0.753 56.728 56.048 -0.121 0.000 1.436 107 H CB 0.688 30.349 29.762 -0.169 0.000 1.439 107 H HN 0.069 nan 8.280 nan 0.000 0.618 108 T N -1.369 113.206 114.554 0.035 0.000 2.906 108 T HA 0.611 4.961 4.350 0.000 0.000 0.295 108 T C -0.915 173.779 174.700 -0.011 0.000 1.061 108 T CA -1.037 61.100 62.100 0.062 0.000 1.000 108 T CB 1.181 70.062 68.868 0.021 0.000 1.103 108 T HN 0.280 nan 8.240 nan 0.000 0.486 109 V N 2.403 122.352 119.914 0.057 0.000 2.417 109 V HA 0.371 4.491 4.120 0.000 0.000 0.291 109 V C -0.253 175.827 176.094 -0.022 0.000 1.024 109 V CA -0.596 61.664 62.300 -0.067 0.000 0.861 109 V CB 1.073 32.865 31.823 -0.051 0.000 0.985 109 V HN 1.132 nan 8.190 nan 0.000 0.436 110 D N 4.257 124.600 120.400 -0.095 0.000 2.701 110 D HA -0.219 4.421 4.640 0.000 0.000 0.235 110 D C 1.355 177.635 176.300 -0.034 0.000 1.155 110 D CA 1.664 55.628 54.000 -0.060 0.000 0.649 110 D CB -1.023 39.760 40.800 -0.028 0.000 1.050 110 D HN 1.409 nan 8.370 nan 0.000 0.425 111 G N -2.216 106.561 108.800 -0.037 0.000 2.234 111 G HA2 -0.359 3.602 3.960 0.000 0.000 0.260 111 G HA3 -0.359 3.602 3.960 0.000 0.000 0.260 111 G C 0.460 175.356 174.900 -0.007 0.000 0.987 111 G CA 0.229 45.313 45.100 -0.027 0.000 0.625 111 G HN 0.602 nan 8.290 nan 0.000 0.532 112 V N 1.592 121.517 119.914 0.018 0.000 2.470 112 V HA 0.425 4.545 4.120 0.000 0.000 0.276 112 V C 0.742 176.873 176.094 0.062 0.000 1.040 112 V CA 0.216 62.515 62.300 -0.002 0.000 1.008 112 V CB 1.419 33.226 31.823 -0.028 0.000 0.990 112 V HN 0.431 nan 8.190 nan 0.000 0.477 113 K N 4.290 124.689 120.400 -0.001 0.000 2.201 113 K HA 0.430 4.750 4.320 0.000 0.000 0.278 113 K C -0.978 175.655 176.600 0.055 0.000 1.027 113 K CA -0.394 55.942 56.287 0.082 0.000 0.909 113 K CB 0.678 33.203 32.500 0.043 0.000 1.062 113 K HN 0.529 nan 8.250 nan 0.000 0.465 114 Y N 0.708 121.057 120.300 0.082 0.000 2.518 114 Y HA 0.140 4.690 4.550 0.000 0.000 0.332 114 Y C 1.619 177.598 175.900 0.131 0.000 1.276 114 Y CA -0.213 57.952 58.100 0.108 0.000 1.418 114 Y CB 1.381 39.919 38.460 0.130 0.000 1.527 114 Y HN 0.654 nan 8.280 nan 0.000 0.549 115 S N -0.172 115.712 115.700 0.307 0.000 2.461 115 S HA 0.345 4.815 4.470 0.000 0.000 0.228 115 S C 0.093 174.888 174.600 0.326 0.000 1.005 115 S CA 0.802 59.155 58.200 0.255 0.000 0.942 115 S CB -0.192 63.134 63.200 0.210 0.000 0.776 115 S HN 0.650 nan 8.310 nan 0.000 0.514 116 A N 0.239 123.281 122.820 0.370 0.000 2.515 116 A HA 0.713 5.033 4.320 0.000 0.000 0.292 116 A C -1.496 176.324 177.584 0.393 0.000 1.065 116 A CA -0.739 51.563 52.037 0.441 0.000 0.641 116 A CB 1.035 20.368 19.000 0.555 0.000 1.306 116 A HN 0.154 nan 8.150 nan 0.000 0.441 117 E N -0.499 119.943 120.200 0.403 0.000 2.356 117 E HA 0.560 4.910 4.350 0.000 0.000 0.275 117 E C -2.061 174.730 176.600 0.320 0.000 0.904 117 E CA -0.705 55.892 56.400 0.328 0.000 0.757 117 E CB 2.013 31.865 29.700 0.253 0.000 1.232 117 E HN 0.888 nan 8.360 nan 0.000 0.442 118 L N 3.927 125.317 121.223 0.278 0.000 2.296 118 L HA 0.445 4.785 4.340 0.000 0.000 0.286 118 L C -1.575 175.392 176.870 0.162 0.000 1.023 118 L CA -0.169 54.702 54.840 0.052 0.000 0.812 118 L CB 1.043 43.156 42.059 0.090 0.000 1.223 118 L HN 0.621 nan 8.230 nan 0.000 0.421 119 H N 4.200 123.100 119.070 -0.283 0.000 2.505 119 H HA 0.644 5.200 4.556 0.000 0.000 0.338 119 H C -1.147 173.969 175.328 -0.354 0.000 1.057 119 H CA -1.120 54.766 56.048 -0.270 0.000 1.202 119 H CB 2.089 31.583 29.762 -0.446 0.000 1.466 119 H HN 0.434 nan 8.280 nan 0.000 0.499 120 V N 2.844 122.683 119.914 -0.126 0.000 2.409 120 V HA 0.467 4.587 4.120 0.000 0.000 0.290 120 V C -0.260 175.565 176.094 -0.449 0.000 1.017 120 V CA -0.678 61.479 62.300 -0.238 0.000 0.841 120 V CB 1.212 32.962 31.823 -0.122 0.000 1.003 120 V HN 0.863 nan 8.190 nan 0.000 0.426 121 A N 4.128 126.536 122.820 -0.687 0.000 2.330 121 A HA 0.924 5.244 4.320 0.000 0.000 0.327 121 A C -0.919 176.210 177.584 -0.757 0.000 1.155 121 A CA -0.426 51.213 52.037 -0.663 0.000 0.803 121 A CB 0.726 19.308 19.000 -0.697 0.000 1.208 121 A HN 0.976 nan 8.150 nan 0.000 0.477 122 H N 0.920 120.006 119.070 0.028 0.000 2.851 122 H HA 0.664 5.220 4.556 0.000 0.000 0.372 122 H C -0.842 174.780 175.328 0.490 0.000 1.158 122 H CA -0.552 55.627 56.048 0.219 0.000 1.159 122 H CB 1.358 31.119 29.762 -0.001 0.000 1.757 122 H HN 0.884 nan 8.280 nan 0.000 0.546 123 W N 1.333 122.907 121.300 0.456 0.000 2.864 123 W HA 0.429 5.089 4.660 0.000 0.000 0.343 123 W C -0.949 175.644 176.519 0.124 0.000 1.109 123 W CA -0.905 56.598 57.345 0.262 0.000 1.192 123 W CB 1.255 30.688 29.460 -0.045 0.000 1.426 123 W HN 0.475 nan 8.180 nan 0.000 0.529 124 N N 2.097 120.945 118.700 0.246 0.000 2.739 124 N HA -0.002 4.738 4.740 0.000 0.000 0.266 124 N C 1.126 176.572 175.510 -0.106 0.000 1.168 124 N CA 0.383 53.233 53.050 -0.333 0.000 1.055 124 N CB 0.446 38.875 38.487 -0.097 0.000 1.393 124 N HN 0.457 nan 8.380 nan 0.000 0.514 125 S N 1.044 116.353 115.700 -0.652 0.000 2.603 125 S HA -0.009 4.462 4.470 0.000 0.000 0.229 125 S C 1.601 176.038 174.600 -0.271 0.000 0.972 125 S CA 0.439 58.308 58.200 -0.552 0.000 0.935 125 S CB 0.092 62.749 63.200 -0.905 0.000 0.769 125 S HN 0.432 nan 8.310 nan 0.000 0.536 126 A N 1.803 124.434 122.820 -0.315 0.000 1.878 126 A HA 0.266 4.586 4.320 0.000 0.000 0.213 126 A C 2.217 179.656 177.584 -0.241 0.000 1.192 126 A CA 0.986 52.876 52.037 -0.245 0.000 0.619 126 A CB -0.400 18.441 19.000 -0.265 0.000 0.837 126 A HN 0.416 nan 8.150 nan 0.000 0.446 127 K N -1.523 118.676 120.400 -0.335 0.000 2.116 127 K HA 0.131 4.452 4.320 0.000 0.000 0.203 127 K C -0.457 175.679 176.600 -0.773 0.000 1.052 127 K CA 0.779 56.703 56.287 -0.605 0.000 0.952 127 K CB -0.144 31.872 32.500 -0.808 0.000 0.729 127 K HN 0.562 nan 8.250 nan 0.000 0.446 128 Y N -1.516 118.819 120.300 0.059 0.000 2.587 128 Y HA 0.232 4.782 4.550 0.000 0.000 0.337 128 Y C 1.026 177.060 175.900 0.224 0.000 1.065 128 Y CA -0.920 57.248 58.100 0.114 0.000 1.126 128 Y CB 1.837 40.362 38.460 0.110 0.000 1.279 128 Y HN -0.107 nan 8.280 nan 0.000 0.489 129 S N -0.999 114.874 115.700 0.289 0.000 2.578 129 S HA 0.354 4.825 4.470 0.000 0.000 0.231 129 S C -0.322 174.345 174.600 0.113 0.000 0.994 129 S CA 0.271 58.616 58.200 0.243 0.000 0.956 129 S CB -0.412 62.855 63.200 0.113 0.000 0.870 129 S HN 0.626 nan 8.310 nan 0.000 0.494 130 S N -0.007 115.579 115.700 -0.189 0.000 2.570 130 S HA 0.549 5.019 4.470 0.000 0.000 0.270 130 S C 0.199 173.958 174.600 -1.402 0.000 1.149 130 S CA -0.651 57.069 58.200 -0.801 0.000 0.837 130 S CB 0.932 63.867 63.200 -0.441 0.000 1.124 130 S HN 0.194 nan 8.310 nan 0.000 0.465 131 L N 2.056 122.056 121.223 -2.039 0.000 2.021 131 L HA -0.053 4.287 4.340 0.000 0.000 0.215 131 L C 2.649 179.046 176.870 -0.788 0.000 1.074 131 L CA 3.017 56.914 54.840 -1.571 0.000 0.760 131 L CB -1.370 39.844 42.059 -1.409 0.000 0.889 131 L HN 1.017 nan 8.230 nan 0.000 0.433 132 A N -0.731 121.740 122.820 -0.581 0.000 1.873 132 A HA -0.344 3.977 4.320 0.000 0.000 0.218 132 A C 2.367 179.745 177.584 -0.344 0.000 1.193 132 A CA 2.257 54.082 52.037 -0.354 0.000 0.629 132 A CB -0.941 17.910 19.000 -0.248 0.000 0.826 132 A HN 0.699 nan 8.150 nan 0.000 0.447 133 E N -0.428 119.562 120.200 -0.349 0.000 2.152 133 E HA -0.011 4.339 4.350 0.000 0.000 0.192 133 E C 2.046 178.338 176.600 -0.513 0.000 0.983 133 E CA 0.882 57.095 56.400 -0.311 0.000 0.818 133 E CB -0.256 29.352 29.700 -0.153 0.000 0.758 133 E HN 0.521 nan 8.360 nan 0.000 0.467 134 A N 1.284 123.775 122.820 -0.549 0.000 1.930 134 A HA -0.010 4.310 4.320 0.000 0.000 0.217 134 A C 2.378 179.667 177.584 -0.491 0.000 1.175 134 A CA 1.463 53.119 52.037 -0.635 0.000 0.627 134 A CB -0.645 18.272 19.000 -0.138 0.000 0.815 134 A HN 0.396 nan 8.150 nan 0.000 0.443 135 A N 0.107 122.688 122.820 -0.400 0.000 2.121 135 A HA 0.040 4.360 4.320 0.000 0.000 0.218 135 A C 1.965 179.281 177.584 -0.447 0.000 1.154 135 A CA 1.743 53.615 52.037 -0.276 0.000 0.679 135 A CB -0.569 18.338 19.000 -0.156 0.000 0.795 135 A HN 0.971 nan 8.150 nan 0.000 0.458 136 S N -1.233 114.047 115.700 -0.699 0.000 2.602 136 S HA 0.304 4.774 4.470 0.000 0.000 0.240 136 S C 0.058 174.382 174.600 -0.460 0.000 0.992 136 S CA -0.634 57.010 58.200 -0.926 0.000 0.971 136 S CB 0.238 62.761 63.200 -1.128 0.000 0.855 136 S HN 0.212 nan 8.310 nan 0.000 0.481 137 K N 1.348 121.525 120.400 -0.372 0.000 2.159 137 K HA 0.644 4.964 4.320 0.000 0.000 0.266 137 K C 1.105 177.657 176.600 -0.081 0.000 0.975 137 K CA -0.119 56.028 56.287 -0.234 0.000 0.865 137 K CB 1.440 33.685 32.500 -0.424 0.000 1.087 137 K HN 0.131 nan 8.250 nan 0.000 0.446 138 A N 2.169 124.989 122.820 -0.001 0.000 1.940 138 A HA -0.182 4.138 4.320 0.000 0.000 0.219 138 A C 1.005 178.638 177.584 0.081 0.000 1.176 138 A CA 2.063 54.122 52.037 0.038 0.000 0.631 138 A CB -0.346 18.686 19.000 0.053 0.000 0.814 138 A HN 0.772 nan 8.150 nan 0.000 0.446 139 D N -0.915 119.574 120.400 0.148 0.000 2.395 139 D HA 0.223 4.863 4.640 0.000 0.000 0.226 139 D C 1.237 177.743 176.300 0.344 0.000 1.146 139 D CA 0.578 54.729 54.000 0.251 0.000 0.830 139 D CB -0.680 40.279 40.800 0.265 0.000 0.958 139 D HN 0.232 nan 8.370 nan 0.000 0.501 140 G N 0.498 109.409 108.800 0.185 0.000 2.454 140 G HA2 0.063 4.023 3.960 0.000 0.000 0.214 140 G HA3 0.063 4.023 3.960 0.000 0.000 0.214 140 G C 0.680 175.755 174.900 0.292 0.000 1.217 140 G CA 0.246 45.419 45.100 0.122 0.000 0.799 140 G HN 0.296 nan 8.290 nan 0.000 0.538 141 L N 0.030 121.347 121.223 0.157 0.000 2.330 141 L HA 0.738 5.078 4.340 0.000 0.000 0.271 141 L C -0.473 176.324 176.870 -0.122 0.000 1.013 141 L CA -1.027 53.885 54.840 0.119 0.000 0.816 141 L CB 2.352 44.441 42.059 0.049 0.000 1.287 141 L HN 0.200 nan 8.230 nan 0.000 0.435 142 A N 2.164 124.859 122.820 -0.207 0.000 2.402 142 A HA 0.747 5.067 4.320 0.000 0.000 0.291 142 A C -1.263 176.217 177.584 -0.174 0.000 1.051 142 A CA -0.414 51.372 52.037 -0.418 0.000 0.716 142 A CB 1.601 19.917 19.000 -1.140 0.000 1.223 142 A HN 0.346 nan 8.150 nan 0.000 0.425 143 V N 4.120 123.834 119.914 -0.332 0.000 2.483 143 V HA 0.379 4.499 4.120 0.000 0.000 0.297 143 V C -0.222 175.811 176.094 -0.102 0.000 1.027 143 V CA -0.321 61.785 62.300 -0.323 0.000 0.855 143 V CB 1.615 32.941 31.823 -0.829 0.000 0.995 143 V HN 0.797 nan 8.190 nan 0.000 0.424 144 I N 3.891 124.508 120.570 0.077 0.000 2.416 144 I HA 0.502 4.672 4.170 0.000 0.000 0.288 144 I C 0.986 177.223 176.117 0.201 0.000 1.051 144 I CA 0.224 61.609 61.300 0.143 0.000 1.375 144 I CB 1.098 39.183 38.000 0.141 0.000 1.407 144 I HN 0.730 nan 8.210 nan 0.000 0.516 145 G N 5.701 114.661 108.800 0.268 0.000 2.372 145 G HA2 0.586 4.546 3.960 0.000 0.000 0.323 145 G HA3 0.586 4.546 3.960 0.000 0.000 0.323 145 G C -0.884 174.126 174.900 0.182 0.000 1.152 145 G CA -0.313 44.948 45.100 0.268 0.000 0.906 145 G HN 0.365 nan 8.290 nan 0.000 0.460 146 V N 3.300 123.332 119.914 0.196 0.000 2.495 146 V HA 0.408 4.528 4.120 0.000 0.000 0.298 146 V C 0.206 176.383 176.094 0.139 0.000 1.031 146 V CA -0.695 61.690 62.300 0.142 0.000 0.871 146 V CB 1.578 33.486 31.823 0.141 0.000 0.988 146 V HN 0.630 nan 8.190 nan 0.000 0.432 147 L N 4.956 126.201 121.223 0.037 0.000 2.395 147 L HA 0.514 4.854 4.340 0.000 0.000 0.269 147 L C -0.047 176.874 176.870 0.084 0.000 1.133 147 L CA 0.067 54.883 54.840 -0.041 0.000 0.812 147 L CB 0.713 42.477 42.059 -0.491 0.000 1.125 147 L HN 0.503 nan 8.230 nan 0.000 0.452 148 M N 3.290 123.024 119.600 0.224 0.000 2.085 148 M HA 0.302 4.782 4.480 0.000 0.000 0.309 148 M C -0.682 175.825 176.300 0.346 0.000 0.947 148 M CA -0.659 54.811 55.300 0.283 0.000 0.918 148 M CB 1.750 34.552 32.600 0.337 0.000 1.504 148 M HN 0.271 nan 8.290 nan 0.000 0.420 149 K N 2.914 123.519 120.400 0.341 0.000 2.258 149 K HA 0.374 4.694 4.320 0.000 0.000 0.284 149 K C -0.613 176.098 176.600 0.184 0.000 1.051 149 K CA -0.380 56.096 56.287 0.315 0.000 0.923 149 K CB 1.033 33.727 32.500 0.324 0.000 1.046 149 K HN 0.527 nan 8.250 nan 0.000 0.474 150 V N 4.789 124.786 119.914 0.138 0.000 2.720 150 V HA 0.426 4.546 4.120 0.000 0.000 0.307 150 V C 0.591 176.725 176.094 0.067 0.000 1.071 150 V CA 1.868 64.221 62.300 0.087 0.000 1.199 150 V CB -0.238 31.624 31.823 0.065 0.000 0.900 150 V HN 1.036 nan 8.190 nan 0.000 0.494 151 G N 5.393 114.224 108.800 0.050 0.000 2.404 151 G HA2 0.163 4.123 3.960 0.000 0.000 0.253 151 G HA3 0.163 4.123 3.960 0.000 0.000 0.253 151 G C -0.790 174.129 174.900 0.031 0.000 1.253 151 G CA -0.632 44.493 45.100 0.042 0.000 0.917 151 G HN 0.653 nan 8.290 nan 0.000 0.480 152 E N 0.368 120.587 120.200 0.031 0.000 2.492 152 E HA 0.389 4.739 4.350 0.000 0.000 0.266 152 E C 0.945 177.556 176.600 0.019 0.000 1.047 152 E CA 0.609 57.022 56.400 0.022 0.000 0.968 152 E CB 0.657 30.373 29.700 0.026 0.000 0.960 152 E HN 0.963 nan 8.360 nan 0.000 0.452 153 A N 3.028 125.851 122.820 0.005 0.000 2.498 153 A HA -0.017 4.303 4.320 0.000 0.000 0.239 153 A C 0.519 178.110 177.584 0.012 0.000 1.068 153 A CA -0.204 51.829 52.037 -0.008 0.000 0.766 153 A CB 0.017 19.004 19.000 -0.021 0.000 1.003 153 A HN 0.460 nan 8.150 nan 0.000 0.497 154 N N 2.792 121.501 118.700 0.014 0.000 2.500 154 N HA 0.305 5.045 4.740 0.000 0.000 0.236 154 N C -2.031 173.508 175.510 0.048 0.000 1.022 154 N CA -2.326 50.752 53.050 0.046 0.000 0.935 154 N CB 1.171 39.704 38.487 0.076 0.000 1.147 154 N HN 0.191 nan 8.380 nan 0.000 0.512 155 P HA -0.148 nan 4.420 nan 0.000 0.218 155 P C 0.835 178.195 177.300 0.099 0.000 1.146 155 P CA 1.186 64.322 63.100 0.060 0.000 0.813 155 P CB 0.357 32.089 31.700 0.053 0.000 0.778 156 K N -0.513 119.963 120.400 0.126 0.000 2.280 156 K HA -0.031 4.289 4.320 0.000 0.000 0.202 156 K C 1.886 178.639 176.600 0.255 0.000 1.047 156 K CA 0.930 57.332 56.287 0.192 0.000 0.942 156 K CB -0.659 31.952 32.500 0.184 0.000 0.739 156 K HN 0.332 nan 8.250 nan 0.000 0.457 157 L N 0.863 122.200 121.223 0.191 0.000 2.418 157 L HA -0.022 4.318 4.340 0.000 0.000 0.218 157 L C 2.677 179.620 176.870 0.122 0.000 1.125 157 L CA 0.332 55.280 54.840 0.180 0.000 0.835 157 L CB -0.269 41.825 42.059 0.059 0.000 0.953 157 L HN 0.207 nan 8.230 nan 0.000 0.454 158 Q N 1.421 121.274 119.800 0.089 0.000 2.124 158 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 158 Q C 2.063 178.105 176.000 0.069 0.000 0.977 158 Q CA 1.753 57.583 55.803 0.045 0.000 0.850 158 Q CB 0.101 28.857 28.738 0.029 0.000 0.901 158 Q HN 0.417 nan 8.270 nan 0.000 0.429 159 K N -0.362 120.101 120.400 0.106 0.000 2.057 159 K HA -0.125 4.195 4.320 0.000 0.000 0.207 159 K C 2.063 178.776 176.600 0.187 0.000 1.049 159 K CA 1.446 57.777 56.287 0.073 0.000 0.931 159 K CB 0.002 32.505 32.500 0.006 0.000 0.714 159 K HN 0.075 nan 8.250 nan 0.000 0.440 160 V N 1.628 121.714 119.914 0.287 0.000 2.255 160 V HA -0.285 3.835 4.120 0.000 0.000 0.247 160 V C 2.324 178.498 176.094 0.133 0.000 1.051 160 V CA 1.858 64.361 62.300 0.338 0.000 1.018 160 V CB -0.490 31.598 31.823 0.443 0.000 0.641 160 V HN 0.314 nan 8.190 nan 0.000 0.445 161 L N -0.148 121.102 121.223 0.045 0.000 2.046 161 L HA -0.175 4.165 4.340 0.000 0.000 0.208 161 L C 2.443 179.267 176.870 -0.075 0.000 1.077 161 L CA 1.590 56.378 54.840 -0.087 0.000 0.747 161 L CB -0.895 41.073 42.059 -0.151 0.000 0.896 161 L HN 0.323 nan 8.230 nan 0.000 0.432 162 D N 0.540 120.926 120.400 -0.024 0.000 2.158 162 D HA -0.200 4.440 4.640 0.000 0.000 0.197 162 D C 2.180 178.471 176.300 -0.014 0.000 0.995 162 D CA 1.641 55.628 54.000 -0.022 0.000 0.846 162 D CB -0.079 40.717 40.800 -0.007 0.000 0.941 162 D HN 0.357 nan 8.370 nan 0.000 0.456 163 A N 0.394 123.234 122.820 0.033 0.000 2.119 163 A HA -0.027 4.293 4.320 0.000 0.000 0.217 163 A C 2.301 179.857 177.584 -0.046 0.000 1.153 163 A CA 0.364 52.432 52.037 0.053 0.000 0.692 163 A CB -0.563 18.587 19.000 0.251 0.000 0.799 163 A HN 0.204 nan 8.150 nan 0.000 0.458 164 L N -0.230 120.911 121.223 -0.137 0.000 2.191 164 L HA -0.240 4.101 4.340 0.000 0.000 0.212 164 L C 2.710 179.498 176.870 -0.138 0.000 1.103 164 L CA 1.372 56.079 54.840 -0.222 0.000 0.769 164 L CB -0.505 41.365 42.059 -0.314 0.000 0.908 164 L HN 0.588 nan 8.230 nan 0.000 0.438 165 Q N 0.272 120.016 119.800 -0.094 0.000 2.291 165 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 165 Q C 1.871 177.841 176.000 -0.051 0.000 0.970 165 Q CA 1.553 57.315 55.803 -0.069 0.000 0.876 165 Q CB -0.653 28.052 28.738 -0.055 0.000 0.935 165 Q HN 0.337 nan 8.270 nan 0.000 0.455 166 A N 1.084 123.877 122.820 -0.045 0.000 2.195 166 A HA 0.283 4.604 4.320 0.000 0.000 0.210 166 A C 1.301 178.865 177.584 -0.033 0.000 1.165 166 A CA 0.408 52.428 52.037 -0.029 0.000 0.806 166 A CB -0.218 18.773 19.000 -0.014 0.000 0.847 166 A HN 0.547 nan 8.150 nan 0.000 0.482 167 I N -4.227 116.311 120.570 -0.053 0.000 3.158 167 I HA 0.464 4.634 4.170 0.000 0.000 0.344 167 I C 0.856 176.939 176.117 -0.056 0.000 1.459 167 I CA -0.466 60.805 61.300 -0.049 0.000 0.956 167 I CB 0.685 38.655 38.000 -0.051 0.000 1.793 167 I HN -0.128 nan 8.210 nan 0.000 0.522 168 K N 2.071 122.442 120.400 -0.047 0.000 2.097 168 K HA 0.012 4.332 4.320 0.000 0.000 0.206 168 K C 0.739 177.325 176.600 -0.025 0.000 1.049 168 K CA 1.931 58.192 56.287 -0.042 0.000 0.933 168 K CB -0.143 32.335 32.500 -0.036 0.000 0.717 168 K HN 0.712 nan 8.250 nan 0.000 0.442 169 T N -1.517 113.025 114.554 -0.020 0.000 2.885 169 T HA 0.289 4.639 4.350 0.000 0.000 0.285 169 T C -0.612 174.078 174.700 -0.016 0.000 1.019 169 T CA -1.108 60.984 62.100 -0.014 0.000 1.010 169 T CB 1.600 70.460 68.868 -0.013 0.000 1.022 169 T HN 0.068 nan 8.240 nan 0.000 0.466 170 K N 0.718 121.108 120.400 -0.017 0.000 2.473 170 K HA 0.181 4.502 4.320 0.000 0.000 0.277 170 K C 1.422 178.007 176.600 -0.025 0.000 1.052 170 K CA 1.573 57.844 56.287 -0.026 0.000 1.114 170 K CB -0.709 31.772 32.500 -0.033 0.000 0.869 170 K HN 1.144 nan 8.250 nan 0.000 0.481 171 G N 3.513 112.297 108.800 -0.026 0.000 2.258 171 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 171 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 171 G C -0.173 174.718 174.900 -0.014 0.000 1.006 171 G CA -0.170 44.918 45.100 -0.020 0.000 0.620 171 G HN 0.587 nan 8.290 nan 0.000 0.511 172 K N 1.678 122.069 120.400 -0.014 0.000 2.401 172 K HA 0.388 4.709 4.320 0.000 0.000 0.278 172 K C 0.910 177.505 176.600 -0.010 0.000 1.018 172 K CA 0.349 56.629 56.287 -0.012 0.000 0.981 172 K CB 0.794 33.285 32.500 -0.015 0.000 0.933 172 K HN 0.826 nan 8.250 nan 0.000 0.477 173 R N -0.135 120.361 120.500 -0.005 0.000 2.885 173 R HA 0.841 5.181 4.340 0.000 0.000 0.260 173 R C -1.521 174.782 176.300 0.006 0.000 1.107 173 R CA -1.135 54.965 56.100 -0.001 0.000 0.978 173 R CB 1.682 31.982 30.300 0.000 0.000 1.227 173 R HN 0.495 nan 8.270 nan 0.000 0.473 174 A N 0.396 123.226 122.820 0.016 0.000 2.596 174 A HA 0.450 4.770 4.320 0.000 0.000 0.305 174 A C -3.004 174.613 177.584 0.054 0.000 1.032 174 A CA -1.179 50.876 52.037 0.029 0.000 0.776 174 A CB 1.403 20.420 19.000 0.029 0.000 1.253 174 A HN 0.510 nan 8.150 nan 0.000 0.402 175 P HA 0.356 nan 4.420 nan 0.000 0.264 175 P C -0.926 176.451 177.300 0.128 0.000 1.183 175 P CA 0.672 63.808 63.100 0.061 0.000 0.763 175 P CB 0.051 31.769 31.700 0.030 0.000 0.807 176 F N 3.241 123.154 119.950 -0.061 0.000 2.828 176 F HA 0.374 4.901 4.527 0.000 0.000 0.355 176 F C -0.703 175.055 175.800 -0.069 0.000 1.200 176 F CA -0.159 57.801 58.000 -0.068 0.000 1.062 176 F CB 0.804 39.746 39.000 -0.098 0.000 1.351 176 F HN 0.233 nan 8.300 nan 0.000 0.504 177 T N 1.656 116.154 114.554 -0.092 0.000 2.912 177 T HA 0.380 4.730 4.350 0.000 0.000 0.288 177 T C -0.053 174.629 174.700 -0.029 0.000 1.030 177 T CA -0.837 61.251 62.100 -0.021 0.000 1.020 177 T CB 1.675 70.540 68.868 -0.005 0.000 1.056 177 T HN 0.806 nan 8.240 nan 0.000 0.480 178 N N 0.467 119.216 118.700 0.082 0.000 2.765 178 N HA -0.176 4.564 4.740 0.000 0.000 0.254 178 N C -1.551 174.096 175.510 0.227 0.000 1.094 178 N CA -0.028 53.092 53.050 0.116 0.000 0.680 178 N CB -0.859 37.658 38.487 0.050 0.000 0.902 178 N HN 0.677 nan 8.380 nan 0.000 0.557 179 F N 1.790 121.833 119.950 0.154 0.000 2.607 179 F HA 0.330 4.857 4.527 0.000 0.000 0.322 179 F C -1.111 174.939 175.800 0.416 0.000 1.176 179 F CA -0.982 57.183 58.000 0.274 0.000 0.977 179 F CB 1.241 40.496 39.000 0.425 0.000 1.242 179 F HN 0.054 nan 8.300 nan 0.000 0.465 180 D N 8.018 128.247 120.400 -0.284 0.000 2.317 180 D HA 0.378 5.018 4.640 0.000 0.000 0.234 180 D C -2.097 173.875 176.300 -0.547 0.000 1.112 180 D CA -2.412 51.482 54.000 -0.176 0.000 0.840 180 D CB 2.356 43.111 40.800 -0.075 0.000 1.078 180 D HN 0.260 nan 8.370 nan 0.000 0.486 181 P HA -0.052 nan 4.420 nan 0.000 0.235 181 P C 1.271 178.545 177.300 -0.044 0.000 1.177 181 P CA 0.356 63.311 63.100 -0.242 0.000 0.785 181 P CB 0.121 31.672 31.700 -0.249 0.000 0.885 182 S N 0.598 116.410 115.700 0.186 0.000 2.402 182 S HA -0.209 4.261 4.470 0.000 0.000 0.233 182 S C 1.958 176.524 174.600 -0.057 0.000 1.030 182 S CA 2.255 60.450 58.200 -0.008 0.000 1.003 182 S CB -2.288 60.769 63.200 -0.239 0.000 0.813 182 S HN 0.354 nan 8.310 nan 0.000 0.477 183 T N 0.748 115.242 114.554 -0.100 0.000 2.946 183 T HA 0.057 4.407 4.350 0.000 0.000 0.271 183 T C 1.597 176.309 174.700 0.021 0.000 1.104 183 T CA 1.133 63.197 62.100 -0.059 0.000 1.114 183 T CB -0.834 67.971 68.868 -0.104 0.000 0.867 183 T HN 0.492 nan 8.240 nan 0.000 0.513 184 L N -0.132 121.110 121.223 0.031 0.000 2.478 184 L HA 0.305 4.645 4.340 0.000 0.000 0.223 184 L C 1.138 178.058 176.870 0.083 0.000 1.140 184 L CA 0.116 55.015 54.840 0.100 0.000 0.842 184 L CB -0.495 41.614 42.059 0.085 0.000 0.953 184 L HN 0.285 nan 8.230 nan 0.000 0.452 185 L N -0.414 120.836 121.223 0.045 0.000 2.479 185 L HA 0.295 4.636 4.340 0.000 0.000 0.249 185 L C -1.911 174.987 176.870 0.047 0.000 1.178 185 L CA -1.984 52.885 54.840 0.048 0.000 0.811 185 L CB -0.226 41.846 42.059 0.021 0.000 1.187 185 L HN -0.173 nan 8.230 nan 0.000 0.480 186 P HA 0.054 nan 4.420 nan 0.000 0.274 186 P C 0.322 177.633 177.300 0.020 0.000 1.256 186 P CA -0.431 62.692 63.100 0.038 0.000 0.795 186 P CB 0.818 32.540 31.700 0.036 0.000 1.038 187 S N 0.415 116.126 115.700 0.017 0.000 2.348 187 S HA -0.086 4.385 4.470 0.000 0.000 0.221 187 S C 1.130 175.730 174.600 -0.000 0.000 1.033 187 S CA 1.363 59.568 58.200 0.007 0.000 1.010 187 S CB -0.649 62.557 63.200 0.010 0.000 0.891 187 S HN 0.587 nan 8.310 nan 0.000 0.442 188 S N -0.228 115.472 115.700 0.001 0.000 2.601 188 S HA 0.441 4.911 4.470 0.000 0.000 0.271 188 S C 0.170 174.772 174.600 0.003 0.000 1.305 188 S CA -0.663 57.535 58.200 -0.003 0.000 1.022 188 S CB 0.666 63.857 63.200 -0.014 0.000 0.940 188 S HN 0.487 nan 8.310 nan 0.000 0.525 189 L N 2.714 123.948 121.223 0.018 0.000 3.017 189 L HA 0.297 4.637 4.340 0.000 0.000 0.255 189 L C -0.322 176.617 176.870 0.115 0.000 1.247 189 L CA -0.398 54.475 54.840 0.054 0.000 1.038 189 L CB 0.071 42.156 42.059 0.044 0.000 1.380 189 L HN 0.581 nan 8.230 nan 0.000 0.548 190 D N 2.125 122.530 120.400 0.008 0.000 2.583 190 D HA 0.108 4.748 4.640 0.000 0.000 0.232 190 D C -0.235 175.991 176.300 -0.124 0.000 1.128 190 D CA 0.998 54.936 54.000 -0.105 0.000 0.859 190 D CB 0.539 41.205 40.800 -0.224 0.000 1.169 190 D HN 0.070 nan 8.370 nan 0.000 0.481 191 F N -0.483 119.301 119.950 -0.275 0.000 2.626 191 F HA 0.643 5.170 4.527 0.000 0.000 0.311 191 F C -1.231 174.395 175.800 -0.289 0.000 1.088 191 F CA -1.440 56.402 58.000 -0.263 0.000 0.949 191 F CB 1.081 40.035 39.000 -0.078 0.000 1.322 191 F HN 0.113 nan 8.300 nan 0.000 0.461 192 W N 0.897 122.317 121.300 0.200 0.000 2.516 192 W HA 0.640 5.300 4.660 0.000 0.000 0.343 192 W C -0.581 176.143 176.519 0.342 0.000 1.094 192 W CA -0.759 56.685 57.345 0.165 0.000 1.250 192 W CB 2.072 31.589 29.460 0.095 0.000 1.308 192 W HN 0.708 nan 8.180 nan 0.000 0.588 193 T N 2.674 117.547 114.554 0.533 0.000 2.933 193 T HA 0.607 4.957 4.350 0.000 0.000 0.305 193 T C -1.756 173.180 174.700 0.393 0.000 1.092 193 T CA -0.268 62.076 62.100 0.406 0.000 1.008 193 T CB 1.115 70.170 68.868 0.311 0.000 1.102 193 T HN 0.288 nan 8.240 nan 0.000 0.469 194 Y N 2.383 122.802 120.300 0.198 0.000 2.624 194 Y HA 0.794 5.344 4.550 0.000 0.000 0.334 194 Y C -3.216 172.807 175.900 0.206 0.000 1.155 194 Y CA -2.604 55.591 58.100 0.158 0.000 1.046 194 Y CB 0.686 39.217 38.460 0.118 0.000 1.316 194 Y HN 0.367 nan 8.280 nan 0.000 0.457 195 P HA 0.554 nan 4.420 nan 0.000 0.279 195 P C -0.396 176.937 177.300 0.056 0.000 1.239 195 P CA 0.367 63.471 63.100 0.007 0.000 0.789 195 P CB 1.990 33.744 31.700 0.089 0.000 0.933 196 G N 1.083 109.924 108.800 0.068 0.000 2.588 196 G HA2 0.571 4.531 3.960 0.000 0.000 0.281 196 G HA3 0.571 4.531 3.960 0.000 0.000 0.281 196 G C -1.185 173.856 174.900 0.234 0.000 1.223 196 G CA -0.261 45.004 45.100 0.275 0.000 0.871 196 G HN 0.686 nan 8.290 nan 0.000 0.492 197 S N -1.390 114.533 115.700 0.373 0.000 2.697 197 S HA 0.739 5.210 4.470 0.000 0.000 0.289 197 S C -0.453 174.301 174.600 0.256 0.000 1.149 197 S CA -0.783 57.549 58.200 0.221 0.000 0.850 197 S CB 1.186 64.487 63.200 0.169 0.000 1.151 197 S HN 0.717 nan 8.310 nan 0.000 0.491 198 L N 1.756 123.038 121.223 0.097 0.000 2.485 198 L HA 0.173 4.513 4.340 0.000 0.000 0.275 198 L C 1.851 178.755 176.870 0.057 0.000 1.207 198 L CA 0.217 55.078 54.840 0.034 0.000 0.855 198 L CB 0.564 42.550 42.059 -0.121 0.000 1.114 198 L HN 1.106 nan 8.230 nan 0.000 0.485 199 T N -2.306 112.326 114.554 0.129 0.000 3.100 199 T HA 0.066 4.416 4.350 0.000 0.000 0.253 199 T C 0.242 175.039 174.700 0.162 0.000 1.118 199 T CA 0.266 62.480 62.100 0.189 0.000 1.058 199 T CB -0.307 68.721 68.868 0.266 0.000 0.953 199 T HN 0.810 nan 8.240 nan 0.000 0.515 200 H N -2.293 116.695 119.070 -0.137 0.000 2.943 200 H HA 0.750 5.307 4.556 0.000 0.000 0.323 200 H C -3.344 171.223 175.328 -1.267 0.000 1.296 200 H CA -2.719 52.790 56.048 -0.899 0.000 1.155 200 H CB -0.129 29.054 29.762 -0.964 0.000 1.882 200 H HN -0.236 nan 8.280 nan 0.000 0.553 201 P HA -0.032 nan 4.420 nan 0.000 0.272 201 P C -1.537 175.135 177.300 -1.048 0.000 1.243 201 P CA -0.534 61.453 63.100 -1.854 0.000 0.803 201 P CB -0.034 29.912 31.700 -2.923 0.000 0.974 202 P HA -0.193 nan 4.420 nan 0.000 0.220 202 P C 0.404 177.223 177.300 -0.801 0.000 1.144 202 P CA 1.486 64.057 63.100 -0.881 0.000 0.808 202 P CB -0.426 30.602 31.700 -1.120 0.000 0.763 203 L N -7.261 113.584 121.223 -0.630 0.000 4.759 203 L HA -0.236 4.104 4.340 0.000 0.000 0.419 203 L C -0.100 176.704 176.870 -0.110 0.000 1.093 203 L CA -0.147 54.491 54.840 -0.337 0.000 1.037 203 L CB -2.627 39.255 42.059 -0.294 0.000 2.095 203 L HN -0.005 nan 8.230 nan 0.000 0.739 204 Y N 1.560 121.803 120.300 -0.095 0.000 2.904 204 Y HA -0.014 4.536 4.550 0.000 0.000 0.336 204 Y C 1.435 177.320 175.900 -0.026 0.000 1.263 204 Y CA 0.187 58.255 58.100 -0.054 0.000 1.547 204 Y CB 0.060 38.476 38.460 -0.073 0.000 1.272 204 Y HN 0.141 nan 8.280 nan 0.000 0.596 205 E N 1.326 121.625 120.200 0.165 0.000 1.964 205 E HA 0.165 4.515 4.350 0.000 0.000 0.264 205 E C 0.147 176.784 176.600 0.062 0.000 1.120 205 E CA -0.001 56.464 56.400 0.108 0.000 1.061 205 E CB 0.010 29.773 29.700 0.105 0.000 1.190 205 E HN 0.600 nan 8.360 nan 0.000 0.459 206 S N -0.507 115.214 115.700 0.036 0.000 2.733 206 S HA 0.144 4.614 4.470 0.000 0.000 0.247 206 S C 0.354 174.926 174.600 -0.047 0.000 1.043 206 S CA -0.463 57.730 58.200 -0.013 0.000 1.066 206 S CB 0.578 63.749 63.200 -0.047 0.000 1.045 206 S HN 0.095 nan 8.310 nan 0.000 0.586 207 V N 2.827 122.673 119.914 -0.112 0.000 2.370 207 V HA 0.438 4.558 4.120 0.000 0.000 0.279 207 V C -0.109 175.794 176.094 -0.319 0.000 1.029 207 V CA -0.269 61.842 62.300 -0.315 0.000 0.870 207 V CB 1.291 32.732 31.823 -0.638 0.000 0.984 207 V HN 0.328 nan 8.190 nan 0.000 0.451 208 T N 5.078 119.479 114.554 -0.255 0.000 2.728 208 T HA 0.285 4.635 4.350 0.000 0.000 0.296 208 T C -0.423 174.124 174.700 -0.255 0.000 0.940 208 T CA -0.007 61.993 62.100 -0.166 0.000 1.013 208 T CB 0.137 69.015 68.868 0.016 0.000 0.912 208 T HN 0.586 nan 8.240 nan 0.000 0.484 209 W N 3.812 124.962 121.300 -0.249 0.000 2.315 209 W HA 0.479 5.139 4.660 0.000 0.000 0.316 209 W C -0.143 176.302 176.519 -0.122 0.000 1.211 209 W CA -0.965 56.236 57.345 -0.240 0.000 1.201 209 W CB 0.727 29.890 29.460 -0.496 0.000 1.184 209 W HN 0.316 nan 8.180 nan 0.000 0.544 210 I N 6.449 127.176 120.570 0.262 0.000 2.464 210 I HA 0.209 4.379 4.170 0.000 0.000 0.277 210 I C -0.516 175.744 176.117 0.239 0.000 1.040 210 I CA -1.148 60.237 61.300 0.142 0.000 1.153 210 I CB 0.166 38.135 38.000 -0.052 0.000 1.274 210 I HN 0.208 nan 8.210 nan 0.000 0.469 211 I N 4.894 125.654 120.570 0.316 0.000 2.304 211 I HA 0.227 4.397 4.170 0.000 0.000 0.291 211 I C 0.491 176.782 176.117 0.290 0.000 1.018 211 I CA -0.295 61.162 61.300 0.262 0.000 1.260 211 I CB 1.209 39.350 38.000 0.235 0.000 1.390 211 I HN 0.420 nan 8.210 nan 0.000 0.475 212 C N 6.714 126.117 119.300 0.171 0.000 2.642 212 C HA 0.038 4.498 4.460 0.000 0.000 0.420 212 C C 2.077 177.055 174.990 -0.019 0.000 1.349 212 C CA -0.397 58.665 59.018 0.073 0.000 1.821 212 C CB -0.159 27.614 27.740 0.055 0.000 2.637 212 C HN 0.799 nan 8.230 nan 0.000 0.605 213 K N 0.909 121.112 120.400 -0.328 0.000 2.057 213 K HA -0.065 4.256 4.320 0.000 0.000 0.206 213 K C 0.779 177.284 176.600 -0.159 0.000 1.050 213 K CA 1.036 56.950 56.287 -0.622 0.000 0.935 213 K CB 0.090 32.055 32.500 -0.892 0.000 0.715 213 K HN 0.669 nan 8.250 nan 0.000 0.439 214 E N 1.340 121.485 120.200 -0.091 0.000 2.301 214 E HA 0.064 4.415 4.350 0.000 0.000 0.275 214 E C -0.106 176.503 176.600 0.015 0.000 1.030 214 E CA -0.099 56.292 56.400 -0.015 0.000 0.852 214 E CB 1.647 31.342 29.700 -0.009 0.000 1.060 214 E HN 0.155 nan 8.360 nan 0.000 0.401 215 S N 2.058 117.778 115.700 0.034 0.000 2.707 215 S HA 0.696 5.166 4.470 0.000 0.000 0.276 215 S C 0.434 175.086 174.600 0.087 0.000 1.179 215 S CA -0.776 57.451 58.200 0.045 0.000 0.992 215 S CB 0.591 63.833 63.200 0.069 0.000 1.030 215 S HN 0.482 nan 8.310 nan 0.000 0.554 216 I N -1.282 119.359 120.570 0.119 0.000 2.892 216 I HA 0.751 4.921 4.170 0.000 0.000 0.306 216 I C -0.207 176.003 176.117 0.155 0.000 1.078 216 I CA -1.007 60.374 61.300 0.135 0.000 1.032 216 I CB 2.176 40.269 38.000 0.155 0.000 1.229 216 I HN 0.755 nan 8.210 nan 0.000 0.435 217 S N 3.268 119.048 115.700 0.133 0.000 2.654 217 S HA 0.823 5.293 4.470 0.000 0.000 0.283 217 S C -0.744 173.926 174.600 0.116 0.000 1.180 217 S CA -0.496 57.778 58.200 0.123 0.000 1.021 217 S CB 1.972 65.228 63.200 0.093 0.000 1.018 217 S HN 0.914 nan 8.310 nan 0.000 0.532 218 V N 1.713 121.684 119.914 0.095 0.000 3.012 218 V HA 0.742 4.863 4.120 0.000 0.000 0.307 218 V C -0.404 175.698 176.094 0.014 0.000 1.166 218 V CA -0.098 62.230 62.300 0.046 0.000 0.974 218 V CB 2.272 34.139 31.823 0.072 0.000 1.040 218 V HN 1.383 nan 8.190 nan 0.000 0.428 219 S N 2.707 118.384 115.700 -0.039 0.000 2.722 219 S HA 0.440 4.910 4.470 0.000 0.000 0.292 219 S C 1.232 175.796 174.600 -0.060 0.000 1.135 219 S CA 0.131 58.310 58.200 -0.035 0.000 1.003 219 S CB 1.552 64.726 63.200 -0.042 0.000 1.067 219 S HN 1.627 nan 8.310 nan 0.000 0.546 220 S N 0.177 115.852 115.700 -0.043 0.000 2.447 220 S HA -0.080 4.391 4.470 0.000 0.000 0.233 220 S C 1.119 175.666 174.600 -0.088 0.000 1.006 220 S CA 0.929 59.100 58.200 -0.048 0.000 0.957 220 S CB -0.669 62.518 63.200 -0.022 0.000 0.773 220 S HN 0.757 nan 8.310 nan 0.000 0.507 221 E N 1.664 121.804 120.200 -0.099 0.000 2.158 221 E HA 0.011 4.361 4.350 0.000 0.000 0.191 221 E C 2.360 178.843 176.600 -0.194 0.000 0.982 221 E CA 0.946 57.273 56.400 -0.121 0.000 0.823 221 E CB -0.315 29.328 29.700 -0.096 0.000 0.766 221 E HN 0.673 nan 8.360 nan 0.000 0.468 222 Q N 0.256 119.923 119.800 -0.222 0.000 2.061 222 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 222 Q C 2.252 177.908 176.000 -0.572 0.000 0.984 222 Q CA 1.171 56.747 55.803 -0.378 0.000 0.846 222 Q CB -0.267 28.273 28.738 -0.330 0.000 0.902 222 Q HN 0.301 nan 8.270 nan 0.000 0.421 223 L N 0.367 121.344 121.223 -0.410 0.000 2.042 223 L HA -0.203 4.137 4.340 0.000 0.000 0.210 223 L C 2.577 179.237 176.870 -0.350 0.000 1.076 223 L CA 0.966 55.584 54.840 -0.370 0.000 0.749 223 L CB -0.696 41.308 42.059 -0.091 0.000 0.893 223 L HN 0.228 nan 8.230 nan 0.000 0.432 224 A N -0.414 122.261 122.820 -0.241 0.000 1.940 224 A HA -0.264 4.056 4.320 0.000 0.000 0.219 224 A C 2.231 179.674 177.584 -0.235 0.000 1.176 224 A CA 1.666 53.593 52.037 -0.183 0.000 0.631 224 A CB -0.459 18.468 19.000 -0.122 0.000 0.814 224 A HN 0.515 nan 8.150 nan 0.000 0.446 225 Q N -1.485 118.124 119.800 -0.318 0.000 2.124 225 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 225 Q C 1.796 177.611 176.000 -0.308 0.000 0.977 225 Q CA 1.329 56.950 55.803 -0.303 0.000 0.850 225 Q CB -0.316 28.221 28.738 -0.336 0.000 0.901 225 Q HN 0.691 nan 8.270 nan 0.000 0.429 226 F N 0.953 120.583 119.950 -0.534 0.000 2.126 226 F HA -0.164 4.363 4.527 0.000 0.000 0.299 226 F C 2.090 177.456 175.800 -0.723 0.000 1.096 226 F CA 1.243 58.699 58.000 -0.907 0.000 1.255 226 F CB -0.438 37.509 39.000 -1.756 0.000 0.997 226 F HN 0.026 nan 8.300 nan 0.000 0.479 227 R N -0.782 119.526 120.500 -0.319 0.000 2.299 227 R HA 0.068 4.408 4.340 0.000 0.000 0.197 227 R C 1.907 178.216 176.300 0.015 0.000 0.971 227 R CA 0.735 56.805 56.100 -0.050 0.000 1.030 227 R CB -0.381 29.937 30.300 0.031 0.000 0.932 227 R HN 0.110 nan 8.270 nan 0.000 0.477 228 S N 0.956 116.629 115.700 -0.046 0.000 2.489 228 S HA 0.092 4.562 4.470 0.000 0.000 0.228 228 S C 0.873 175.470 174.600 -0.006 0.000 0.995 228 S CA 0.070 58.256 58.200 -0.025 0.000 0.934 228 S CB 0.053 63.218 63.200 -0.059 0.000 0.771 228 S HN 0.211 nan 8.310 nan 0.000 0.522 229 L N 2.422 123.647 121.223 0.002 0.000 2.559 229 L HA 0.034 4.374 4.340 0.000 0.000 0.282 229 L C -0.367 176.541 176.870 0.064 0.000 1.232 229 L CA 0.319 55.176 54.840 0.029 0.000 0.885 229 L CB 0.180 42.290 42.059 0.085 0.000 1.131 229 L HN 0.211 nan 8.230 nan 0.000 0.498 230 L N 2.863 124.106 121.223 0.034 0.000 2.309 230 L HA 0.230 4.570 4.340 0.000 0.000 0.282 230 L C 1.173 178.061 176.870 0.031 0.000 1.036 230 L CA -0.331 54.531 54.840 0.036 0.000 0.806 230 L CB 1.777 43.846 42.059 0.016 0.000 1.220 230 L HN 0.727 nan 8.230 nan 0.000 0.429 231 S N 0.349 116.070 115.700 0.035 0.000 2.461 231 S HA -0.037 4.433 4.470 0.000 0.000 0.228 231 S C 0.683 175.280 174.600 -0.006 0.000 1.005 231 S CA -0.241 57.966 58.200 0.012 0.000 0.942 231 S CB -0.475 62.736 63.200 0.019 0.000 0.776 231 S HN 0.795 nan 8.310 nan 0.000 0.514 232 N N 2.379 121.080 118.700 0.001 0.000 2.483 232 N HA 0.273 5.013 4.740 0.000 0.000 0.269 232 N C 0.213 175.717 175.510 -0.010 0.000 1.209 232 N CA -0.318 52.728 53.050 -0.006 0.000 0.969 232 N CB 1.284 39.772 38.487 0.001 0.000 1.173 232 N HN 0.207 nan 8.380 nan 0.000 0.475 233 V N -2.139 117.767 119.914 -0.013 0.000 2.834 233 V HA 0.225 4.345 4.120 0.000 0.000 0.301 233 V C 0.656 176.744 176.094 -0.010 0.000 1.066 233 V CA -0.985 61.307 62.300 -0.013 0.000 1.052 233 V CB 0.380 32.194 31.823 -0.015 0.000 1.021 233 V HN 0.875 nan 8.190 nan 0.000 0.480 234 E N 2.172 122.366 120.200 -0.010 0.000 2.452 234 E HA 0.333 4.683 4.350 0.000 0.000 0.261 234 E C 1.264 177.860 176.600 -0.007 0.000 0.987 234 E CA 0.963 57.358 56.400 -0.008 0.000 0.926 234 E CB 0.054 29.749 29.700 -0.009 0.000 0.934 234 E HN 1.574 nan 8.360 nan 0.000 0.452 235 G N 3.947 112.744 108.800 -0.006 0.000 2.268 235 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 235 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 235 G C -0.039 174.859 174.900 -0.003 0.000 1.010 235 G CA 0.228 45.325 45.100 -0.004 0.000 0.618 235 G HN 0.651 nan 8.290 nan 0.000 0.516 236 D N 0.635 121.033 120.400 -0.003 0.000 2.377 236 D HA 0.375 5.015 4.640 0.000 0.000 0.245 236 D C 0.652 176.952 176.300 0.001 0.000 1.196 236 D CA -0.537 53.462 54.000 -0.002 0.000 0.962 236 D CB 0.236 41.035 40.800 -0.003 0.000 1.127 236 D HN 0.163 nan 8.370 nan 0.000 0.471 237 N N -0.109 118.593 118.700 0.003 0.000 2.492 237 N HA 0.149 4.889 4.740 0.000 0.000 0.260 237 N C -0.793 174.722 175.510 0.008 0.000 1.215 237 N CA -0.280 52.773 53.050 0.006 0.000 0.923 237 N CB 0.677 39.169 38.487 0.008 0.000 1.092 237 N HN 0.376 nan 8.380 nan 0.000 0.448 238 A N 2.699 125.525 122.820 0.009 0.000 2.567 238 A HA 0.161 4.481 4.320 0.000 0.000 0.240 238 A C -0.107 177.489 177.584 0.021 0.000 1.053 238 A CA 0.101 52.145 52.037 0.013 0.000 0.755 238 A CB 0.138 19.144 19.000 0.010 0.000 0.978 238 A HN 0.426 nan 8.150 nan 0.000 0.507 239 V N 6.681 126.611 119.914 0.027 0.000 2.443 239 V HA 0.247 4.367 4.120 0.000 0.000 0.272 239 V C -2.392 173.736 176.094 0.056 0.000 1.002 239 V CA -1.298 61.026 62.300 0.040 0.000 0.840 239 V CB 1.392 33.236 31.823 0.035 0.000 1.042 239 V HN 0.806 nan 8.190 nan 0.000 0.446 240 P HA 0.137 nan 4.420 nan 0.000 0.267 240 P C -0.179 177.202 177.300 0.135 0.000 1.200 240 P CA 0.064 63.220 63.100 0.094 0.000 0.772 240 P CB 0.424 32.175 31.700 0.085 0.000 0.855 241 M N 2.177 121.890 119.600 0.190 0.000 2.497 241 M HA 0.188 4.668 4.480 0.000 0.000 0.336 241 M C 1.203 177.730 176.300 0.378 0.000 1.378 241 M CA 0.081 55.520 55.300 0.232 0.000 1.375 241 M CB 0.100 32.868 32.600 0.280 0.000 1.337 241 M HN 0.355 nan 8.290 nan 0.000 0.461 242 Q N 1.887 121.881 119.800 0.324 0.000 2.170 242 Q HA -0.119 4.222 4.340 0.000 0.000 0.203 242 Q C -0.123 176.227 176.000 0.584 0.000 0.976 242 Q CA 1.542 57.607 55.803 0.436 0.000 0.858 242 Q CB -0.081 28.919 28.738 0.437 0.000 0.907 242 Q HN 0.913 nan 8.270 nan 0.000 0.433 243 H N -3.285 115.855 119.070 0.117 0.000 3.060 243 H HA 0.349 4.906 4.556 0.000 0.000 0.330 243 H C -1.205 173.761 175.328 -0.602 0.000 1.305 243 H CA -1.013 54.916 56.048 -0.199 0.000 1.209 243 H CB 0.496 30.231 29.762 -0.044 0.000 1.913 243 H HN -0.024 nan 8.280 nan 0.000 0.534 244 N N 0.894 119.061 118.700 -0.888 0.000 2.581 244 N HA 0.095 4.835 4.740 0.000 0.000 0.274 244 N C -1.841 173.289 175.510 -0.633 0.000 1.629 244 N CA -0.699 51.475 53.050 -1.460 0.000 0.884 244 N CB -0.893 36.797 38.487 -1.329 0.000 1.423 244 N HN 0.872 nan 8.380 nan 0.000 0.507 245 N N -0.678 117.882 118.700 -0.234 0.000 2.372 245 N HA 0.351 5.091 4.740 0.000 0.000 0.291 245 N C -0.609 174.981 175.510 0.134 0.000 1.024 245 N CA -0.964 52.111 53.050 0.042 0.000 0.873 245 N CB 2.080 40.589 38.487 0.038 0.000 1.206 245 N HN 0.171 nan 8.380 nan 0.000 0.486 246 R N 2.030 122.626 120.500 0.161 0.000 2.441 246 R HA 0.327 4.667 4.340 0.000 0.000 0.284 246 R C -2.321 173.960 176.300 -0.031 0.000 1.070 246 R CA -1.578 54.558 56.100 0.060 0.000 1.047 246 R CB 0.524 30.889 30.300 0.108 0.000 1.016 246 R HN 0.430 nan 8.270 nan 0.000 0.477 247 P HA -0.056 nan 4.420 nan 0.000 0.266 247 P C -0.611 176.634 177.300 -0.091 0.000 1.193 247 P CA 0.151 63.208 63.100 -0.072 0.000 0.770 247 P CB 0.451 32.104 31.700 -0.080 0.000 0.836 248 T N 0.617 115.111 114.554 -0.101 0.000 2.903 248 T HA 0.156 4.506 4.350 0.000 0.000 0.314 248 T C 0.070 174.712 174.700 -0.096 0.000 1.078 248 T CA -0.487 61.535 62.100 -0.129 0.000 1.114 248 T CB 0.214 69.005 68.868 -0.128 0.000 0.987 248 T HN 0.248 nan 8.240 nan 0.000 0.548 249 Q N 0.999 120.744 119.800 -0.092 0.000 2.378 249 Q HA 0.499 4.839 4.340 0.000 0.000 0.276 249 Q C -2.621 173.346 176.000 -0.056 0.000 1.083 249 Q CA -2.506 53.265 55.803 -0.054 0.000 0.856 249 Q CB 0.782 29.510 28.738 -0.017 0.000 1.383 249 Q HN 0.525 nan 8.270 nan 0.000 0.458 250 P HA 0.112 nan 4.420 nan 0.000 0.268 250 P C 0.730 178.014 177.300 -0.026 0.000 1.204 250 P CA 0.125 63.207 63.100 -0.031 0.000 0.768 250 P CB 0.640 32.332 31.700 -0.013 0.000 0.842 251 L N 2.344 123.541 121.223 -0.044 0.000 2.042 251 L HA -0.175 4.165 4.340 0.000 0.000 0.210 251 L C 0.743 177.621 176.870 0.012 0.000 1.076 251 L CA 1.278 56.098 54.840 -0.032 0.000 0.749 251 L CB -0.434 41.591 42.059 -0.056 0.000 0.893 251 L HN 0.503 nan 8.230 nan 0.000 0.432 252 K N -0.039 120.365 120.400 0.007 0.000 3.239 252 K HA -0.206 4.114 4.320 0.000 0.000 0.270 252 K C 0.811 177.425 176.600 0.024 0.000 1.049 252 K CA 0.711 57.008 56.287 0.018 0.000 0.769 252 K CB -2.340 30.178 32.500 0.030 0.000 1.305 252 K HN 0.663 nan 8.250 nan 0.000 0.469 253 G N -0.442 108.367 108.800 0.015 0.000 2.179 253 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 253 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 253 G C 0.337 175.256 174.900 0.031 0.000 0.977 253 G CA 0.692 45.804 45.100 0.020 0.000 0.641 253 G HN 0.452 nan 8.290 nan 0.000 0.533 254 R N 0.385 120.911 120.500 0.043 0.000 2.679 254 R HA 0.505 4.845 4.340 0.000 0.000 0.269 254 R C -0.037 176.295 176.300 0.053 0.000 1.076 254 R CA 0.653 56.797 56.100 0.073 0.000 1.160 254 R CB 0.388 30.765 30.300 0.128 0.000 1.054 254 R HN 0.165 nan 8.270 nan 0.000 0.507 255 T N 1.441 116.042 114.554 0.079 0.000 2.797 255 T HA 0.297 4.647 4.350 0.000 0.000 0.279 255 T C -0.455 174.308 174.700 0.105 0.000 0.991 255 T CA -0.692 61.446 62.100 0.063 0.000 0.979 255 T CB 1.557 70.458 68.868 0.055 0.000 0.943 255 T HN 0.151 nan 8.240 nan 0.000 0.444 256 V N 4.512 124.463 119.914 0.061 0.000 2.465 256 V HA 0.444 4.564 4.120 0.000 0.000 0.279 256 V C 0.477 176.654 176.094 0.138 0.000 1.045 256 V CA -0.729 61.634 62.300 0.105 0.000 0.938 256 V CB 0.861 32.658 31.823 -0.043 0.000 0.986 256 V HN 0.703 nan 8.190 nan 0.000 0.467 257 R N 2.567 123.190 120.500 0.204 0.000 2.532 257 R HA 0.799 5.139 4.340 0.000 0.000 0.295 257 R C -0.380 176.065 176.300 0.241 0.000 0.968 257 R CA -0.429 55.770 56.100 0.165 0.000 0.916 257 R CB 2.015 32.376 30.300 0.101 0.000 1.124 257 R HN 0.838 nan 8.270 nan 0.000 0.463 258 A N 1.400 124.331 122.820 0.186 0.000 2.337 258 A HA 0.539 4.859 4.320 0.000 0.000 0.331 258 A C 0.026 177.544 177.584 -0.111 0.000 1.137 258 A CA -0.677 51.397 52.037 0.060 0.000 0.807 258 A CB 1.259 20.358 19.000 0.166 0.000 1.250 258 A HN 0.800 nan 8.150 nan 0.000 0.468 259 S N 0.914 116.329 115.700 -0.474 0.000 2.652 259 S HA 0.607 5.077 4.470 0.000 0.000 0.267 259 S C 0.298 174.831 174.600 -0.112 0.000 1.201 259 S CA -0.376 57.577 58.200 -0.411 0.000 0.996 259 S CB 0.072 62.637 63.200 -1.059 0.000 1.054 259 S HN 0.869 nan 8.310 nan 0.000 0.561 260 F N 0.000 119.865 119.950 -0.142 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.823 58.000 -0.294 0.000 1.383 260 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574