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 1t20_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.659 174.900 -0.402 0.000 0.946 1 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 2 S N 0.248 115.710 115.700 -0.397 0.000 2.600 2 S HA 0.710 5.180 4.470 0.000 0.000 0.265 2 S C -0.206 173.981 174.600 -0.689 0.000 1.325 2 S CA -0.161 57.779 58.200 -0.433 0.000 1.002 2 S CB 1.490 64.541 63.200 -0.249 0.000 0.921 2 S HN 0.304 nan 8.310 nan 0.000 0.554 3 H N -0.452 118.462 119.070 -0.260 0.000 3.008 3 H HA 0.689 5.245 4.556 0.000 0.000 0.354 3 H C -0.644 174.619 175.328 -0.110 0.000 1.252 3 H CA -0.471 55.458 56.048 -0.199 0.000 1.117 3 H CB 1.944 31.513 29.762 -0.322 0.000 1.857 3 H HN 0.926 nan 8.280 nan 0.000 0.547 4 S N 0.855 116.630 115.700 0.126 0.000 2.607 4 S HA 0.654 5.124 4.470 0.000 0.000 0.273 4 S C -0.877 173.832 174.600 0.182 0.000 1.148 4 S CA -0.956 57.327 58.200 0.139 0.000 0.833 4 S CB 2.860 66.167 63.200 0.179 0.000 1.130 4 S HN 0.604 nan 8.310 nan 0.000 0.470 5 M N 1.582 121.304 119.600 0.204 0.000 2.327 5 M HA 0.654 5.134 4.480 0.000 0.000 0.298 5 M C -1.597 174.841 176.300 0.230 0.000 1.065 5 M CA -0.290 55.151 55.300 0.235 0.000 0.916 5 M CB 1.723 34.487 32.600 0.272 0.000 1.630 5 M HN 0.898 nan 8.290 nan 0.000 0.442 6 R N 3.209 123.808 120.500 0.165 0.000 2.668 6 R HA 0.484 4.824 4.340 0.000 0.000 0.272 6 R C -2.116 174.037 176.300 -0.245 0.000 1.019 6 R CA -0.750 55.368 56.100 0.030 0.000 0.894 6 R CB 2.304 32.617 30.300 0.022 0.000 1.228 6 R HN 0.691 nan 8.270 nan 0.000 0.460 7 Y N 1.303 121.405 120.300 -0.329 0.000 2.376 7 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 7 Y C -0.659 174.686 175.900 -0.924 0.000 0.965 7 Y CA -0.672 57.103 58.100 -0.541 0.000 1.078 7 Y CB 1.590 39.699 38.460 -0.585 0.000 1.193 7 Y HN 0.379 nan 8.280 nan 0.000 0.452 8 F N 3.637 123.308 119.950 -0.465 0.000 2.482 8 F HA 0.610 5.137 4.527 0.000 0.000 0.331 8 F C -1.049 174.347 175.800 -0.672 0.000 1.115 8 F CA -1.119 56.665 58.000 -0.360 0.000 0.955 8 F CB 1.098 40.026 39.000 -0.121 0.000 1.136 8 F HN 0.208 nan 8.300 nan 0.000 0.452 9 F N 0.552 120.644 119.950 0.236 0.000 2.547 9 F HA 0.629 5.156 4.527 0.000 0.000 0.316 9 F C -0.222 175.711 175.800 0.221 0.000 1.121 9 F CA -0.855 57.258 58.000 0.189 0.000 0.911 9 F CB 2.376 41.607 39.000 0.386 0.000 1.179 9 F HN 0.223 nan 8.300 nan 0.000 0.443 10 T N 1.513 116.223 114.554 0.259 0.000 2.879 10 T HA 0.558 4.908 4.350 0.000 0.000 0.290 10 T C -0.849 174.033 174.700 0.304 0.000 0.993 10 T CA -0.844 61.387 62.100 0.219 0.000 0.975 10 T CB 1.639 70.563 68.868 0.093 0.000 0.981 10 T HN 0.454 nan 8.240 nan 0.000 0.439 11 S N 2.092 117.998 115.700 0.343 0.000 2.605 11 S HA 0.602 5.072 4.470 0.000 0.000 0.308 11 S C -0.521 174.204 174.600 0.209 0.000 1.113 11 S CA -0.674 57.752 58.200 0.377 0.000 1.049 11 S CB 1.240 64.735 63.200 0.491 0.000 1.001 11 S HN 0.524 nan 8.310 nan 0.000 0.480 12 V N 3.575 123.594 119.914 0.174 0.000 2.378 12 V HA 0.452 4.572 4.120 0.000 0.000 0.288 12 V C 0.434 176.593 176.094 0.108 0.000 1.016 12 V CA -0.916 61.450 62.300 0.110 0.000 0.840 12 V CB 1.418 33.281 31.823 0.067 0.000 0.994 12 V HN 0.961 nan 8.190 nan 0.000 0.431 13 S N 5.165 120.929 115.700 0.106 0.000 2.579 13 S HA 0.470 4.940 4.470 0.000 0.000 0.275 13 S C 0.060 174.697 174.600 0.062 0.000 1.345 13 S CA -0.523 57.736 58.200 0.098 0.000 1.031 13 S CB 0.621 63.896 63.200 0.124 0.000 0.892 13 S HN 0.723 nan 8.310 nan 0.000 0.529 14 R N 1.794 122.328 120.500 0.057 0.000 2.585 14 R HA 0.271 4.611 4.340 0.000 0.000 0.278 14 R C -1.968 174.354 176.300 0.036 0.000 1.663 14 R CA -1.661 54.462 56.100 0.038 0.000 1.592 14 R CB 1.110 31.433 30.300 0.039 0.000 1.200 14 R HN 0.591 nan 8.270 nan 0.000 0.611 15 P HA -0.225 nan 4.420 nan 0.000 0.217 15 P C 1.290 178.605 177.300 0.025 0.000 1.148 15 P CA 1.575 64.696 63.100 0.034 0.000 0.834 15 P CB 0.357 32.078 31.700 0.035 0.000 0.783 16 G N -0.293 108.518 108.800 0.019 0.000 2.446 16 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 16 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 16 G C 0.985 175.895 174.900 0.017 0.000 1.168 16 G CA 0.368 45.477 45.100 0.015 0.000 0.771 16 G HN 0.397 nan 8.290 nan 0.000 0.551 17 R N -2.163 118.349 120.500 0.020 0.000 2.736 17 R HA 0.476 4.816 4.340 0.000 0.000 0.250 17 R C 0.003 176.318 176.300 0.026 0.000 1.098 17 R CA 0.210 56.322 56.100 0.020 0.000 0.978 17 R CB 0.413 30.723 30.300 0.016 0.000 1.263 17 R HN 1.076 nan 8.270 nan 0.000 0.460 18 G N 2.269 111.085 108.800 0.027 0.000 2.681 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 18 G C -0.924 174.000 174.900 0.041 0.000 1.353 18 G CA -0.118 45.002 45.100 0.032 0.000 0.872 18 G HN 0.646 nan 8.290 nan 0.000 0.557 19 E N 0.766 120.995 120.200 0.049 0.000 2.280 19 E HA 0.524 4.874 4.350 0.000 0.000 0.261 19 E C -2.306 174.343 176.600 0.081 0.000 1.088 19 E CA -1.524 54.913 56.400 0.061 0.000 0.915 19 E CB 0.652 30.389 29.700 0.062 0.000 1.141 19 E HN 0.379 nan 8.360 nan 0.000 0.433 20 P HA 0.051 nan 4.420 nan 0.000 0.269 20 P C -0.784 176.617 177.300 0.167 0.000 1.215 20 P CA -0.292 62.887 63.100 0.131 0.000 0.780 20 P CB 0.481 32.275 31.700 0.156 0.000 0.898 21 R N 2.232 122.830 120.500 0.163 0.000 2.298 21 R HA 0.405 4.745 4.340 0.000 0.000 0.310 21 R C -1.494 174.977 176.300 0.286 0.000 1.068 21 R CA -0.015 56.190 56.100 0.175 0.000 0.957 21 R CB -0.707 29.657 30.300 0.107 0.000 1.003 21 R HN 0.364 nan 8.270 nan 0.000 0.454 22 F N 6.092 126.133 119.950 0.152 0.000 2.493 22 F HA 0.582 5.109 4.527 0.000 0.000 0.329 22 F C -1.222 174.718 175.800 0.233 0.000 1.126 22 F CA -1.119 57.011 58.000 0.217 0.000 0.937 22 F CB 1.037 40.188 39.000 0.251 0.000 1.146 22 F HN 0.441 nan 8.300 nan 0.000 0.442 23 I N 5.741 126.038 120.570 -0.455 0.000 2.499 23 I HA 0.663 4.833 4.170 0.000 0.000 0.288 23 I C -0.925 174.879 176.117 -0.522 0.000 1.048 23 I CA -0.854 60.223 61.300 -0.371 0.000 1.062 23 I CB 1.892 39.808 38.000 -0.140 0.000 1.238 23 I HN 0.757 nan 8.210 nan 0.000 0.426 24 A N 6.300 128.892 122.820 -0.380 0.000 2.371 24 A HA 0.907 5.228 4.320 0.000 0.000 0.311 24 A C -0.827 176.666 177.584 -0.152 0.000 1.068 24 A CA -0.594 51.271 52.037 -0.287 0.000 0.744 24 A CB 1.753 20.708 19.000 -0.075 0.000 1.239 24 A HN 0.601 nan 8.150 nan 0.000 0.435 25 V N -0.341 119.475 119.914 -0.164 0.000 2.789 25 V HA 0.985 5.105 4.120 0.000 0.000 0.311 25 V C 0.072 176.128 176.094 -0.063 0.000 1.073 25 V CA -0.115 62.124 62.300 -0.102 0.000 0.921 25 V CB 1.464 33.265 31.823 -0.036 0.000 1.009 25 V HN 1.472 nan 8.190 nan 0.000 0.426 26 G N 1.908 110.527 108.800 -0.301 0.000 2.448 26 G HA2 0.733 4.693 3.960 0.000 0.000 0.324 26 G HA3 0.733 4.693 3.960 0.000 0.000 0.324 26 G C -1.981 172.743 174.900 -0.293 0.000 1.203 26 G CA -0.700 44.091 45.100 -0.515 0.000 0.954 26 G HN 0.710 nan 8.290 nan 0.000 0.480 27 Y N -0.091 120.323 120.300 0.190 0.000 2.524 27 Y HA 0.532 5.082 4.550 0.000 0.000 0.347 27 Y C -0.301 175.860 175.900 0.435 0.000 1.005 27 Y CA -0.772 57.587 58.100 0.432 0.000 1.025 27 Y CB 2.979 41.645 38.460 0.343 0.000 1.275 27 Y HN 0.390 nan 8.280 nan 0.000 0.460 28 V N 4.134 124.370 119.914 0.538 0.000 2.407 28 V HA 0.305 4.425 4.120 0.000 0.000 0.291 28 V C -0.302 176.012 176.094 0.367 0.000 1.018 28 V CA -0.758 61.721 62.300 0.297 0.000 0.842 28 V CB 0.994 32.859 31.823 0.069 0.000 0.996 28 V HN 0.990 nan 8.190 nan 0.000 0.426 29 D N 3.297 123.878 120.400 0.303 0.000 3.608 29 D HA -0.234 4.406 4.640 0.000 0.000 0.152 29 D C 0.491 176.979 176.300 0.313 0.000 0.971 29 D CA 1.777 55.936 54.000 0.264 0.000 1.072 29 D CB -0.242 40.735 40.800 0.294 0.000 0.507 29 D HN 0.693 nan 8.370 nan 0.000 0.520 30 D N 0.673 121.273 120.400 0.333 0.000 2.395 30 D HA 0.144 4.784 4.640 0.000 0.000 0.226 30 D C -0.306 176.427 176.300 0.721 0.000 1.146 30 D CA 0.418 54.664 54.000 0.411 0.000 0.830 30 D CB 0.166 41.084 40.800 0.197 0.000 0.958 30 D HN 0.050 nan 8.370 nan 0.000 0.501 31 T N 0.877 115.855 114.554 0.705 0.000 2.770 31 T HA 0.176 4.526 4.350 0.000 0.000 0.283 31 T C 0.012 174.952 174.700 0.401 0.000 0.988 31 T CA -0.555 61.883 62.100 0.562 0.000 0.957 31 T CB 2.438 71.620 68.868 0.524 0.000 0.930 31 T HN -0.048 nan 8.240 nan 0.000 0.443 32 Q N 2.632 122.438 119.800 0.011 0.000 2.286 32 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 32 Q C -0.227 175.716 176.000 -0.095 0.000 0.941 32 Q CA -0.295 55.211 55.803 -0.495 0.000 0.912 32 Q CB 0.373 28.685 28.738 -0.709 0.000 1.192 32 Q HN 0.818 nan 8.270 nan 0.000 0.410 33 F N 2.489 122.251 119.950 -0.313 0.000 2.778 33 F HA 0.297 4.824 4.527 0.000 0.000 0.314 33 F C -0.334 175.325 175.800 -0.234 0.000 1.073 33 F CA -0.370 57.398 58.000 -0.388 0.000 1.218 33 F CB 0.155 38.793 39.000 -0.603 0.000 1.037 33 F HN 0.178 nan 8.300 nan 0.000 0.594 34 V N 0.354 119.847 119.914 -0.702 0.000 3.159 34 V HA 0.908 5.028 4.120 0.000 0.000 0.308 34 V C -0.888 175.050 176.094 -0.259 0.000 1.190 34 V CA -1.172 60.905 62.300 -0.372 0.000 1.037 34 V CB 1.970 33.584 31.823 -0.349 0.000 1.060 34 V HN 0.625 nan 8.190 nan 0.000 0.437 35 R N 1.153 121.607 120.500 -0.077 0.000 2.690 35 R HA 0.812 5.152 4.340 0.000 0.000 0.269 35 R C -2.316 174.047 176.300 0.105 0.000 1.037 35 R CA -0.654 55.425 56.100 -0.037 0.000 0.877 35 R CB 1.725 31.970 30.300 -0.091 0.000 1.255 35 R HN 0.985 nan 8.270 nan 0.000 0.467 36 F N 1.446 121.360 119.950 -0.059 0.000 2.588 36 F HA 0.463 4.990 4.527 0.000 0.000 0.314 36 F C -1.754 174.024 175.800 -0.036 0.000 1.134 36 F CA -0.548 57.450 58.000 -0.003 0.000 0.961 36 F CB 2.378 41.427 39.000 0.081 0.000 1.239 36 F HN 0.713 nan 8.300 nan 0.000 0.448 37 D N 2.868 122.935 120.400 -0.555 0.000 2.620 37 D HA 0.174 4.814 4.640 0.000 0.000 0.252 37 D C 0.617 176.659 176.300 -0.431 0.000 1.207 37 D CA 0.046 53.855 54.000 -0.318 0.000 0.884 37 D CB 2.147 42.824 40.800 -0.205 0.000 1.262 37 D HN 0.559 nan 8.370 nan 0.000 0.552 38 S N 2.577 118.230 115.700 -0.080 0.000 2.440 38 S HA -0.178 4.292 4.470 0.000 0.000 0.238 38 S C 0.974 175.560 174.600 -0.024 0.000 1.010 38 S CA 0.928 59.162 58.200 0.057 0.000 0.972 38 S CB 0.101 63.479 63.200 0.296 0.000 0.774 38 S HN 0.382 nan 8.310 nan 0.000 0.501 39 D N 1.807 122.175 120.400 -0.053 0.000 2.348 39 D HA 0.414 5.054 4.640 0.000 0.000 0.211 39 D C 0.863 177.113 176.300 -0.083 0.000 0.998 39 D CA 0.597 54.569 54.000 -0.045 0.000 0.873 39 D CB 0.085 40.867 40.800 -0.030 0.000 0.925 39 D HN 0.613 nan 8.370 nan 0.000 0.524 40 A N 0.177 122.907 122.820 -0.150 0.000 2.313 40 A HA 0.559 4.879 4.320 0.000 0.000 0.261 40 A C 1.436 178.946 177.584 -0.124 0.000 1.090 40 A CA 0.285 52.232 52.037 -0.150 0.000 0.807 40 A CB 0.731 19.605 19.000 -0.210 0.000 1.055 40 A HN 0.108 nan 8.150 nan 0.000 0.492 41 A N 0.425 123.189 122.820 -0.094 0.000 1.968 41 A HA 0.022 4.342 4.320 0.000 0.000 0.217 41 A C 2.372 179.919 177.584 -0.060 0.000 1.169 41 A CA 1.978 53.976 52.037 -0.064 0.000 0.638 41 A CB -0.979 17.990 19.000 -0.052 0.000 0.812 41 A HN 1.611 nan 8.150 nan 0.000 0.446 42 S N -1.642 114.009 115.700 -0.082 0.000 2.383 42 S HA -0.180 4.290 4.470 0.000 0.000 0.227 42 S C 0.949 175.537 174.600 -0.020 0.000 1.026 42 S CA 1.268 59.435 58.200 -0.056 0.000 0.981 42 S CB -0.301 62.855 63.200 -0.073 0.000 0.818 42 S HN 0.517 nan 8.310 nan 0.000 0.472 43 Q N 0.434 120.190 119.800 -0.073 0.000 2.481 43 Q HA -0.121 4.219 4.340 0.000 0.000 0.272 43 Q C -0.627 175.551 176.000 0.296 0.000 1.157 43 Q CA 0.971 56.800 55.803 0.044 0.000 0.935 43 Q CB -1.339 27.461 28.738 0.103 0.000 1.338 43 Q HN 0.708 nan 8.270 nan 0.000 0.494 44 R N -0.642 119.993 120.500 0.226 0.000 2.836 44 R HA 0.555 4.895 4.340 0.000 0.000 0.269 44 R C 0.055 176.633 176.300 0.462 0.000 1.010 44 R CA -1.317 55.000 56.100 0.361 0.000 0.930 44 R CB 0.774 31.172 30.300 0.162 0.000 1.218 44 R HN 0.134 nan 8.270 nan 0.000 0.473 45 M N 1.662 121.547 119.600 0.475 0.000 2.228 45 M HA 0.128 4.608 4.480 0.000 0.000 0.351 45 M C -0.574 175.919 176.300 0.322 0.000 1.233 45 M CA 1.021 56.598 55.300 0.462 0.000 1.129 45 M CB 0.411 33.237 32.600 0.378 0.000 1.604 45 M HN 0.374 nan 8.290 nan 0.000 0.457 46 E N 6.009 126.320 120.200 0.185 0.000 2.277 46 E HA 0.551 4.901 4.350 0.000 0.000 0.266 46 E C -2.590 173.996 176.600 -0.023 0.000 0.901 46 E CA -2.150 54.213 56.400 -0.062 0.000 0.782 46 E CB 1.390 31.026 29.700 -0.106 0.000 1.228 46 E HN 0.481 nan 8.360 nan 0.000 0.424 47 P HA 0.174 nan 4.420 nan 0.000 0.279 47 P C -0.342 176.892 177.300 -0.111 0.000 1.239 47 P CA -0.291 62.776 63.100 -0.056 0.000 0.789 47 P CB 1.139 32.735 31.700 -0.173 0.000 0.933 48 R N 1.091 121.515 120.500 -0.127 0.000 2.531 48 R HA 0.487 4.827 4.340 0.000 0.000 0.316 48 R C 0.083 176.264 176.300 -0.198 0.000 0.955 48 R CA -0.168 55.837 56.100 -0.159 0.000 1.120 48 R CB 1.177 31.372 30.300 -0.175 0.000 1.361 48 R HN 0.543 nan 8.270 nan 0.000 0.534 49 A N 1.530 124.173 122.820 -0.296 0.000 2.486 49 A HA 0.515 4.835 4.320 0.000 0.000 0.300 49 A C -2.183 175.136 177.584 -0.442 0.000 1.048 49 A CA -1.221 50.540 52.037 -0.460 0.000 0.696 49 A CB 1.910 20.354 19.000 -0.926 0.000 1.278 49 A HN -0.190 nan 8.150 nan 0.000 0.405 50 P HA -0.142 nan 4.420 nan 0.000 0.217 50 P C 1.304 178.592 177.300 -0.020 0.000 1.150 50 P CA 1.523 64.565 63.100 -0.096 0.000 0.832 50 P CB -0.165 31.537 31.700 0.002 0.000 0.787 51 W N -0.392 120.944 121.300 0.060 0.000 2.611 51 W HA 0.043 4.703 4.660 0.000 0.000 0.251 51 W C 1.326 177.898 176.519 0.089 0.000 1.265 51 W CA -0.230 57.151 57.345 0.060 0.000 1.295 51 W CB -1.299 28.180 29.460 0.031 0.000 1.129 51 W HN -0.117 nan 8.180 nan 0.000 0.630 52 I N 1.671 122.184 120.570 -0.094 0.000 3.427 52 I HA -0.015 4.155 4.170 0.000 0.000 0.288 52 I C 1.883 178.167 176.117 0.278 0.000 1.249 52 I CA 0.827 62.169 61.300 0.071 0.000 1.421 52 I CB -0.330 37.630 38.000 -0.066 0.000 1.086 52 I HN -0.141 nan 8.210 nan 0.000 0.448 53 E N -0.047 120.279 120.200 0.210 0.000 2.516 53 E HA -0.168 4.182 4.350 0.000 0.000 0.199 53 E C 1.549 178.299 176.600 0.250 0.000 1.069 53 E CA 0.240 56.791 56.400 0.252 0.000 0.876 53 E CB -0.029 29.720 29.700 0.082 0.000 0.843 53 E HN 0.646 nan 8.360 nan 0.000 0.530 54 Q N 0.408 120.345 119.800 0.228 0.000 2.269 54 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 54 Q C 0.218 176.327 176.000 0.183 0.000 0.946 54 Q CA 0.387 56.300 55.803 0.183 0.000 0.877 54 Q CB 0.384 29.221 28.738 0.165 0.000 0.963 54 Q HN 0.162 nan 8.270 nan 0.000 0.472 55 E N 1.071 121.373 120.200 0.169 0.000 2.414 55 E HA 0.097 4.447 4.350 0.000 0.000 0.263 55 E C 0.258 177.025 176.600 0.278 0.000 1.000 55 E CA 0.194 56.629 56.400 0.058 0.000 0.914 55 E CB 0.597 29.989 29.700 -0.514 0.000 0.948 55 E HN 0.215 nan 8.360 nan 0.000 0.444 56 G N 2.834 111.777 108.800 0.238 0.000 2.588 56 G HA2 0.155 4.115 3.960 0.000 0.000 0.278 56 G HA3 0.155 4.115 3.960 0.000 0.000 0.278 56 G C -1.577 173.561 174.900 0.397 0.000 1.307 56 G CA -0.904 44.372 45.100 0.292 0.000 1.016 56 G HN 0.286 nan 8.290 nan 0.000 0.503 57 P HA -0.136 nan 4.420 nan 0.000 0.216 57 P C 1.889 179.349 177.300 0.267 0.000 1.153 57 P CA 1.679 64.973 63.100 0.323 0.000 0.858 57 P CB 0.134 31.956 31.700 0.204 0.000 0.789 58 E N -0.531 119.790 120.200 0.203 0.000 2.160 58 E HA -0.249 4.101 4.350 0.000 0.000 0.195 58 E C 2.018 178.693 176.600 0.126 0.000 0.991 58 E CA 1.479 57.968 56.400 0.148 0.000 0.810 58 E CB -1.581 28.201 29.700 0.137 0.000 0.742 58 E HN 0.348 nan 8.360 nan 0.000 0.466 59 Y N 0.421 120.728 120.300 0.011 0.000 2.109 59 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 59 Y C 2.040 177.798 175.900 -0.236 0.000 1.131 59 Y CA 2.026 60.031 58.100 -0.158 0.000 1.121 59 Y CB -0.686 37.605 38.460 -0.282 0.000 0.987 59 Y HN -0.033 nan 8.280 nan 0.000 0.495 60 W N 1.131 122.532 121.300 0.169 0.000 2.363 60 W HA -0.175 4.485 4.660 0.000 0.000 0.296 60 W C 2.147 178.650 176.519 -0.026 0.000 1.212 60 W CA 1.176 58.554 57.345 0.054 0.000 1.260 60 W CB -0.300 29.250 29.460 0.149 0.000 1.131 60 W HN 0.111 nan 8.180 nan 0.000 0.530 61 D N -0.579 119.925 120.400 0.173 0.000 2.117 61 D HA -0.100 4.540 4.640 0.000 0.000 0.198 61 D C 2.376 178.670 176.300 -0.011 0.000 0.982 61 D CA 1.746 55.802 54.000 0.092 0.000 0.828 61 D CB -0.944 39.910 40.800 0.090 0.000 0.967 61 D HN 0.263 nan 8.370 nan 0.000 0.464 62 G N 1.198 109.950 108.800 -0.081 0.000 2.402 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 62 G C 1.562 176.320 174.900 -0.237 0.000 1.162 62 G CA 0.409 45.419 45.100 -0.151 0.000 0.777 62 G HN 0.122 nan 8.290 nan 0.000 0.539 63 E N 0.518 120.499 120.200 -0.364 0.000 2.072 63 E HA -0.080 4.270 4.350 0.000 0.000 0.191 63 E C 2.746 179.214 176.600 -0.219 0.000 0.985 63 E CA 1.226 57.398 56.400 -0.380 0.000 0.801 63 E CB -0.803 28.569 29.700 -0.547 0.000 0.750 63 E HN 0.303 nan 8.360 nan 0.000 0.452 64 T N 1.222 115.719 114.554 -0.096 0.000 2.708 64 T HA -0.171 4.179 4.350 0.000 0.000 0.266 64 T C 1.952 176.570 174.700 -0.136 0.000 1.037 64 T CA 1.555 63.623 62.100 -0.053 0.000 1.146 64 T CB -0.114 68.805 68.868 0.084 0.000 0.865 64 T HN 0.167 nan 8.240 nan 0.000 0.435 65 R N 1.050 121.487 120.500 -0.105 0.000 2.083 65 R HA -0.093 4.247 4.340 0.000 0.000 0.237 65 R C 2.286 178.498 176.300 -0.147 0.000 1.137 65 R CA 1.556 57.593 56.100 -0.105 0.000 0.951 65 R CB -0.066 30.188 30.300 -0.077 0.000 0.851 65 R HN 0.308 nan 8.270 nan 0.000 0.434 66 K N -0.191 120.102 120.400 -0.179 0.000 2.057 66 K HA -0.084 4.236 4.320 0.000 0.000 0.206 66 K C 2.008 178.458 176.600 -0.250 0.000 1.050 66 K CA 1.282 57.460 56.287 -0.181 0.000 0.935 66 K CB -0.229 32.132 32.500 -0.231 0.000 0.715 66 K HN 0.067 nan 8.250 nan 0.000 0.439 67 V N 1.926 121.615 119.914 -0.375 0.000 2.626 67 V HA -0.239 3.881 4.120 0.000 0.000 0.252 67 V C 1.845 177.687 176.094 -0.422 0.000 1.067 67 V CA 1.723 63.771 62.300 -0.419 0.000 1.081 67 V CB -0.209 31.372 31.823 -0.403 0.000 0.686 67 V HN 0.263 nan 8.190 nan 0.000 0.468 68 K N -0.091 120.056 120.400 -0.421 0.000 2.025 68 K HA -0.050 4.270 4.320 0.000 0.000 0.207 68 K C 2.262 178.696 176.600 -0.277 0.000 1.049 68 K CA 1.350 57.422 56.287 -0.358 0.000 0.933 68 K CB -0.417 31.953 32.500 -0.216 0.000 0.714 68 K HN 0.522 nan 8.250 nan 0.000 0.438 69 A N 1.062 123.771 122.820 -0.185 0.000 1.978 69 A HA -0.205 4.115 4.320 0.000 0.000 0.220 69 A C 1.677 179.139 177.584 -0.203 0.000 1.170 69 A CA 1.596 53.541 52.037 -0.152 0.000 0.636 69 A CB -0.682 18.257 19.000 -0.102 0.000 0.810 69 A HN 0.277 nan 8.150 nan 0.000 0.448 70 H N 0.464 119.287 119.070 -0.411 0.000 2.326 70 H HA -0.094 4.462 4.556 0.000 0.000 0.301 70 H C 2.758 177.626 175.328 -0.765 0.000 1.081 70 H CA 1.976 57.699 56.048 -0.542 0.000 1.334 70 H CB -0.313 29.106 29.762 -0.572 0.000 1.385 70 H HN 0.658 nan 8.280 nan 0.000 0.504 71 S N 0.224 115.365 115.700 -0.932 0.000 2.382 71 S HA -0.194 4.276 4.470 0.000 0.000 0.228 71 S C 1.923 176.228 174.600 -0.491 0.000 1.027 71 S CA 1.033 58.477 58.200 -1.260 0.000 0.991 71 S CB -0.089 62.287 63.200 -1.373 0.000 0.823 71 S HN 0.313 nan 8.310 nan 0.000 0.469 72 Q N 1.039 120.644 119.800 -0.325 0.000 2.167 72 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 72 Q C 2.335 178.273 176.000 -0.104 0.000 0.970 72 Q CA 1.725 57.429 55.803 -0.165 0.000 0.855 72 Q CB -1.298 27.360 28.738 -0.133 0.000 0.911 72 Q HN 0.667 nan 8.270 nan 0.000 0.438 73 T N 0.012 114.488 114.554 -0.128 0.000 2.777 73 T HA -0.101 4.249 4.350 0.000 0.000 0.266 73 T C 1.582 176.354 174.700 0.120 0.000 1.040 73 T CA 1.032 63.112 62.100 -0.033 0.000 1.141 73 T CB -0.228 68.592 68.868 -0.080 0.000 0.868 73 T HN 0.480 nan 8.240 nan 0.000 0.444 74 H N 0.350 119.396 119.070 -0.040 0.000 2.387 74 H HA 0.016 4.572 4.556 0.000 0.000 0.299 74 H C 2.732 178.087 175.328 0.045 0.000 1.090 74 H CA 0.954 57.038 56.048 0.059 0.000 1.332 74 H CB 0.119 29.944 29.762 0.104 0.000 1.386 74 H HN 0.158 nan 8.280 nan 0.000 0.516 75 R N 1.061 121.632 120.500 0.118 0.000 2.083 75 R HA -0.128 4.212 4.340 0.000 0.000 0.237 75 R C 2.130 178.455 176.300 0.041 0.000 1.137 75 R CA 1.505 57.646 56.100 0.069 0.000 0.951 75 R CB -0.262 30.052 30.300 0.022 0.000 0.851 75 R HN 0.089 nan 8.270 nan 0.000 0.434 76 V N 1.659 121.585 119.914 0.019 0.000 2.358 76 V HA -0.221 3.899 4.120 0.000 0.000 0.246 76 V C 1.755 177.826 176.094 -0.039 0.000 1.047 76 V CA 2.064 64.355 62.300 -0.015 0.000 1.035 76 V CB -0.523 31.286 31.823 -0.023 0.000 0.658 76 V HN 0.370 nan 8.190 nan 0.000 0.452 77 D N 0.171 120.569 120.400 -0.004 0.000 2.123 77 D HA -0.155 4.485 4.640 0.000 0.000 0.196 77 D C 2.151 178.390 176.300 -0.102 0.000 0.992 77 D CA 1.228 55.195 54.000 -0.056 0.000 0.833 77 D CB -0.333 40.505 40.800 0.064 0.000 0.954 77 D HN 0.323 nan 8.370 nan 0.000 0.455 78 L N 0.512 121.736 121.223 0.001 0.000 2.043 78 L HA -0.148 4.192 4.340 0.000 0.000 0.212 78 L C 2.534 179.385 176.870 -0.033 0.000 1.075 78 L CA 1.612 56.476 54.840 0.040 0.000 0.752 78 L CB -0.627 41.504 42.059 0.121 0.000 0.891 78 L HN 0.113 nan 8.230 nan 0.000 0.432 79 G N -1.368 107.402 108.800 -0.051 0.000 2.404 79 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 79 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 79 G C 1.550 176.344 174.900 -0.178 0.000 1.174 79 G CA 1.147 46.202 45.100 -0.077 0.000 0.780 79 G HN 0.295 nan 8.290 nan 0.000 0.537 80 T N 1.561 115.953 114.554 -0.269 0.000 2.720 80 T HA -0.067 4.283 4.350 0.000 0.000 0.268 80 T C 2.430 176.692 174.700 -0.730 0.000 1.037 80 T CA 1.032 62.832 62.100 -0.500 0.000 1.144 80 T CB -0.229 68.305 68.868 -0.557 0.000 0.864 80 T HN 0.146 nan 8.240 nan 0.000 0.444 81 L N 0.461 121.328 121.223 -0.593 0.000 2.093 81 L HA -0.020 4.320 4.340 0.000 0.000 0.208 81 L C 2.846 179.559 176.870 -0.261 0.000 1.085 81 L CA 1.126 55.621 54.840 -0.574 0.000 0.755 81 L CB -0.496 41.008 42.059 -0.924 0.000 0.904 81 L HN 0.138 nan 8.230 nan 0.000 0.435 82 R N 0.316 120.705 120.500 -0.184 0.000 2.127 82 R HA -0.151 4.189 4.340 0.000 0.000 0.238 82 R C 2.139 178.425 176.300 -0.023 0.000 1.134 82 R CA 1.488 57.554 56.100 -0.057 0.000 0.975 82 R CB -0.317 29.965 30.300 -0.031 0.000 0.865 82 R HN 0.419 nan 8.270 nan 0.000 0.447 83 G N -0.619 108.125 108.800 -0.094 0.000 2.396 83 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 83 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 83 G C 0.936 175.860 174.900 0.039 0.000 1.166 83 G CA 0.101 45.177 45.100 -0.040 0.000 0.793 83 G HN 0.239 nan 8.290 nan 0.000 0.533 84 Y N 0.247 120.436 120.300 -0.184 0.000 2.193 84 Y HA -0.092 4.458 4.550 0.000 0.000 0.285 84 Y C 2.151 177.823 175.900 -0.381 0.000 1.166 84 Y CA 0.268 58.172 58.100 -0.325 0.000 1.181 84 Y CB -0.763 37.401 38.460 -0.493 0.000 0.976 84 Y HN 0.315 nan 8.280 nan 0.000 0.520 85 Y N -0.447 119.908 120.300 0.092 0.000 2.457 85 Y HA 0.116 4.666 4.550 0.000 0.000 0.263 85 Y C 0.968 176.894 175.900 0.043 0.000 1.164 85 Y CA -0.124 58.015 58.100 0.065 0.000 1.274 85 Y CB -0.489 38.022 38.460 0.085 0.000 1.097 85 Y HN 0.093 nan 8.280 nan 0.000 0.523 86 N N 1.495 120.270 118.700 0.126 0.000 2.714 86 N HA -0.240 4.500 4.740 0.000 0.000 0.253 86 N C -0.862 174.705 175.510 0.096 0.000 1.024 86 N CA 0.535 53.637 53.050 0.086 0.000 0.726 86 N CB -0.857 37.672 38.487 0.068 0.000 0.908 86 N HN 0.496 nan 8.380 nan 0.000 0.542 87 Q N -0.352 119.504 119.800 0.094 0.000 2.215 87 Q HA 0.489 4.829 4.340 0.000 0.000 0.256 87 Q C 0.073 176.124 176.000 0.085 0.000 0.972 87 Q CA -0.722 55.134 55.803 0.088 0.000 0.889 87 Q CB 1.486 30.248 28.738 0.040 0.000 1.281 87 Q HN 0.351 nan 8.270 nan 0.000 0.456 88 S N 0.192 115.957 115.700 0.109 0.000 2.584 88 S HA -0.010 4.460 4.470 0.000 0.000 0.270 88 S C 0.487 175.156 174.600 0.116 0.000 1.346 88 S CA -0.103 58.155 58.200 0.097 0.000 1.018 88 S CB 0.488 63.741 63.200 0.088 0.000 0.899 88 S HN 0.608 nan 8.310 nan 0.000 0.542 89 E N 2.081 122.332 120.200 0.084 0.000 2.478 89 E HA 0.082 4.433 4.350 0.000 0.000 0.194 89 E C 1.708 178.355 176.600 0.079 0.000 1.045 89 E CA 0.503 56.953 56.400 0.084 0.000 0.868 89 E CB -0.050 29.683 29.700 0.055 0.000 0.885 89 E HN 0.686 nan 8.360 nan 0.000 0.505 90 A N 1.684 124.546 122.820 0.070 0.000 2.016 90 A HA 0.116 4.436 4.320 0.000 0.000 0.217 90 A C 1.443 179.046 177.584 0.032 0.000 1.162 90 A CA 0.811 52.875 52.037 0.046 0.000 0.662 90 A CB -0.145 18.876 19.000 0.034 0.000 0.812 90 A HN 0.211 nan 8.150 nan 0.000 0.450 91 G N -0.710 108.118 108.800 0.046 0.000 2.451 91 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 91 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 91 G C -0.156 174.674 174.900 -0.117 0.000 1.166 91 G CA 0.324 45.392 45.100 -0.054 0.000 0.884 91 G HN 0.273 nan 8.290 nan 0.000 0.514 92 S N 0.001 115.561 115.700 -0.233 0.000 2.525 92 S HA 0.514 4.984 4.470 0.000 0.000 0.278 92 S C -0.382 173.937 174.600 -0.469 0.000 1.234 92 S CA -0.714 57.368 58.200 -0.197 0.000 1.058 92 S CB 0.315 63.448 63.200 -0.111 0.000 0.983 92 S HN 0.580 nan 8.310 nan 0.000 0.495 93 H N 1.597 120.661 119.070 -0.009 0.000 2.834 93 H HA 0.497 5.053 4.556 0.000 0.000 0.369 93 H C -0.690 174.606 175.328 -0.053 0.000 1.174 93 H CA -0.608 55.394 56.048 -0.076 0.000 1.165 93 H CB 1.940 31.680 29.762 -0.037 0.000 1.820 93 H HN 0.555 nan 8.280 nan 0.000 0.558 94 T N 1.938 116.478 114.554 -0.024 0.000 2.848 94 T HA 0.385 4.735 4.350 0.000 0.000 0.285 94 T C -0.170 174.540 174.700 0.016 0.000 0.995 94 T CA -0.797 61.301 62.100 -0.003 0.000 0.970 94 T CB 1.351 70.193 68.868 -0.043 0.000 0.976 94 T HN 0.442 nan 8.240 nan 0.000 0.441 95 V N 1.624 121.569 119.914 0.051 0.000 2.555 95 V HA 0.764 4.884 4.120 0.000 0.000 0.302 95 V C -0.831 175.155 176.094 -0.180 0.000 1.038 95 V CA -0.890 61.373 62.300 -0.062 0.000 0.887 95 V CB 1.623 33.377 31.823 -0.114 0.000 0.991 95 V HN 0.863 nan 8.190 nan 0.000 0.434 96 Q N 2.764 122.387 119.800 -0.296 0.000 2.397 96 Q HA 0.708 5.048 4.340 0.000 0.000 0.275 96 Q C -0.977 174.867 176.000 -0.259 0.000 1.090 96 Q CA -0.765 54.960 55.803 -0.130 0.000 0.809 96 Q CB 3.403 32.143 28.738 0.003 0.000 1.362 96 Q HN 0.851 nan 8.270 nan 0.000 0.431 97 R N 2.034 122.593 120.500 0.098 0.000 2.651 97 R HA 0.625 4.965 4.340 0.000 0.000 0.278 97 R C -1.829 174.675 176.300 0.339 0.000 1.010 97 R CA -0.596 55.634 56.100 0.217 0.000 0.896 97 R CB 1.773 32.338 30.300 0.442 0.000 1.211 97 R HN 0.611 nan 8.270 nan 0.000 0.456 98 M N 4.932 124.670 119.600 0.229 0.000 2.322 98 M HA 0.321 4.801 4.480 0.000 0.000 0.286 98 M C -2.150 174.304 176.300 0.256 0.000 1.111 98 M CA -0.568 54.767 55.300 0.058 0.000 0.941 98 M CB 1.816 34.369 32.600 -0.079 0.000 1.671 98 M HN 0.721 nan 8.290 nan 0.000 0.470 99 Y N 1.745 122.227 120.300 0.304 0.000 2.655 99 Y HA 0.962 5.512 4.550 0.000 0.000 0.336 99 Y C -0.503 175.648 175.900 0.419 0.000 1.154 99 Y CA -0.535 57.839 58.100 0.456 0.000 1.055 99 Y CB 1.130 39.938 38.460 0.580 0.000 1.295 99 Y HN 0.958 nan 8.280 nan 0.000 0.465 100 G N -0.739 108.381 108.800 0.533 0.000 2.324 100 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 100 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 100 G C -1.639 173.002 174.900 -0.431 0.000 1.297 100 G CA -0.438 44.793 45.100 0.218 0.000 0.853 100 G HN 1.674 nan 8.290 nan 0.000 0.535 101 c N -0.935 117.531 118.600 -0.223 0.000 2.994 101 c HA 0.933 5.503 4.570 0.000 0.000 0.304 101 c C -1.264 172.784 174.090 -0.070 0.000 1.273 101 c CA -1.183 55.018 56.329 -0.213 0.000 1.537 101 c CB 1.747 44.264 42.510 0.011 0.000 2.001 101 c HN 0.760 nan 8.230 nan 0.000 0.471 102 D N 0.748 121.093 120.400 -0.092 0.000 2.457 102 D HA 0.680 5.320 4.640 0.000 0.000 0.240 102 D C -0.520 175.689 176.300 -0.151 0.000 1.041 102 D CA -0.127 53.837 54.000 -0.061 0.000 0.861 102 D CB 2.177 42.954 40.800 -0.038 0.000 1.394 102 D HN 0.873 nan 8.370 nan 0.000 0.473 103 V N -1.149 118.687 119.914 -0.130 0.000 2.604 103 V HA 0.914 5.034 4.120 0.000 0.000 0.305 103 V C 0.714 176.692 176.094 -0.193 0.000 1.043 103 V CA -0.848 61.362 62.300 -0.149 0.000 0.888 103 V CB 1.357 33.091 31.823 -0.148 0.000 0.995 103 V HN 0.505 nan 8.190 nan 0.000 0.429 104 G N 2.132 110.839 108.800 -0.155 0.000 2.553 104 G HA2 0.366 4.326 3.960 0.000 0.000 0.278 104 G HA3 0.366 4.326 3.960 0.000 0.000 0.278 104 G C 1.090 175.908 174.900 -0.136 0.000 1.349 104 G CA 0.121 45.140 45.100 -0.135 0.000 1.037 104 G HN 1.403 nan 8.290 nan 0.000 0.508 105 S N -0.515 115.144 115.700 -0.067 0.000 2.419 105 S HA -0.157 4.313 4.470 0.000 0.000 0.233 105 S C 1.477 176.203 174.600 0.210 0.000 1.016 105 S CA 1.735 59.946 58.200 0.018 0.000 0.974 105 S CB -0.256 62.960 63.200 0.027 0.000 0.786 105 S HN 0.648 nan 8.310 nan 0.000 0.492 106 D N -1.059 119.441 120.400 0.166 0.000 2.349 106 D HA -0.055 4.585 4.640 0.000 0.000 0.224 106 D C -0.012 176.516 176.300 0.379 0.000 1.029 106 D CA -0.195 53.946 54.000 0.234 0.000 0.879 106 D CB -0.986 39.888 40.800 0.123 0.000 0.906 106 D HN 0.534 nan 8.370 nan 0.000 0.528 107 W N 0.291 121.608 121.300 0.027 0.000 3.520 107 W HA -0.247 4.413 4.660 0.000 0.000 0.305 107 W C -0.035 176.505 176.519 0.035 0.000 1.150 107 W CA -0.007 57.361 57.345 0.039 0.000 0.656 107 W CB -2.295 27.183 29.460 0.029 0.000 2.198 107 W HN 0.029 nan 8.180 nan 0.000 1.417 108 R N -0.024 120.574 120.500 0.163 0.000 2.720 108 R HA 0.535 4.875 4.340 0.000 0.000 0.272 108 R C 0.238 176.600 176.300 0.104 0.000 0.991 108 R CA -1.295 54.890 56.100 0.141 0.000 1.010 108 R CB 0.631 31.007 30.300 0.126 0.000 1.141 108 R HN -0.139 nan 8.270 nan 0.000 0.494 109 F N 2.043 122.000 119.950 0.012 0.000 2.623 109 F HA -0.134 4.393 4.527 0.000 0.000 0.386 109 F C 0.507 176.303 175.800 -0.006 0.000 1.068 109 F CA 0.386 58.380 58.000 -0.009 0.000 1.265 109 F CB 0.449 39.438 39.000 -0.017 0.000 1.026 109 F HN 0.426 nan 8.300 nan 0.000 0.568 110 L N 5.841 126.490 121.223 -0.958 0.000 2.519 110 L HA 0.405 4.745 4.340 0.000 0.000 0.194 110 L C 0.019 176.254 176.870 -1.058 0.000 1.072 110 L CA 0.883 55.284 54.840 -0.733 0.000 0.845 110 L CB -0.186 41.656 42.059 -0.362 0.000 1.138 110 L HN 0.794 nan 8.230 nan 0.000 0.487 111 R N -1.515 118.286 120.500 -1.165 0.000 2.690 111 R HA 0.651 4.991 4.340 0.000 0.000 0.269 111 R C -1.051 175.119 176.300 -0.217 0.000 1.037 111 R CA -0.475 55.274 56.100 -0.585 0.000 0.877 111 R CB 0.564 30.787 30.300 -0.129 0.000 1.255 111 R HN 0.055 nan 8.270 nan 0.000 0.467 112 G N 0.620 109.498 108.800 0.129 0.000 2.605 112 G HA2 0.753 4.713 3.960 0.000 0.000 0.296 112 G HA3 0.753 4.713 3.960 0.000 0.000 0.296 112 G C -1.791 173.119 174.900 0.017 0.000 1.304 112 G CA -0.923 44.167 45.100 -0.016 0.000 0.941 112 G HN 0.615 nan 8.290 nan 0.000 0.475 113 Y N -1.776 118.675 120.300 0.251 0.000 2.592 113 Y HA 0.766 5.316 4.550 0.000 0.000 0.334 113 Y C -1.054 175.075 175.900 0.381 0.000 1.136 113 Y CA -1.667 56.582 58.100 0.249 0.000 1.042 113 Y CB 1.812 40.383 38.460 0.186 0.000 1.325 113 Y HN 0.805 nan 8.280 nan 0.000 0.457 114 H N 0.558 119.901 119.070 0.455 0.000 3.287 114 H HA 0.478 5.034 4.556 0.000 0.000 0.329 114 H C -1.821 173.809 175.328 0.505 0.000 1.130 114 H CA -0.343 55.997 56.048 0.487 0.000 1.593 114 H CB 1.074 31.062 29.762 0.377 0.000 1.916 114 H HN 0.787 nan 8.280 nan 0.000 0.503 115 Q N 3.201 123.105 119.800 0.173 0.000 2.348 115 Q HA 0.385 4.725 4.340 0.000 0.000 0.271 115 Q C -1.481 174.674 176.000 0.258 0.000 1.067 115 Q CA -1.231 54.721 55.803 0.249 0.000 0.839 115 Q CB 3.132 32.006 28.738 0.226 0.000 1.354 115 Q HN 0.538 nan 8.270 nan 0.000 0.447 116 Y N -0.083 120.360 120.300 0.238 0.000 2.492 116 Y HA 0.684 5.234 4.550 0.000 0.000 0.346 116 Y C -1.622 174.453 175.900 0.291 0.000 0.997 116 Y CA -0.638 57.624 58.100 0.270 0.000 1.025 116 Y CB 2.035 40.716 38.460 0.369 0.000 1.263 116 Y HN 0.768 nan 8.280 nan 0.000 0.454 117 A N 4.090 127.028 122.820 0.197 0.000 2.475 117 A HA 0.652 4.972 4.320 0.000 0.000 0.301 117 A C -2.620 175.094 177.584 0.217 0.000 1.059 117 A CA -0.587 51.614 52.037 0.272 0.000 0.710 117 A CB 1.173 20.261 19.000 0.148 0.000 1.288 117 A HN 0.665 nan 8.150 nan 0.000 0.408 118 Y N 1.388 121.765 120.300 0.128 0.000 2.331 118 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 118 Y C -0.191 175.711 175.900 0.003 0.000 0.960 118 Y CA -0.857 57.257 58.100 0.023 0.000 1.130 118 Y CB 1.131 39.573 38.460 -0.029 0.000 1.164 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.523 124.661 120.400 -0.437 0.000 2.708 119 D HA -0.184 4.456 4.640 0.000 0.000 0.236 119 D C 1.095 177.309 176.300 -0.143 0.000 1.146 119 D CA 1.928 55.719 54.000 -0.347 0.000 0.662 119 D CB -1.164 39.349 40.800 -0.477 0.000 1.059 119 D HN 1.270 nan 8.370 nan 0.000 0.428 120 G N -0.933 107.828 108.800 -0.065 0.000 2.143 120 G HA2 -0.347 3.613 3.960 0.000 0.000 0.249 120 G HA3 -0.347 3.613 3.960 0.000 0.000 0.249 120 G C 0.101 175.013 174.900 0.020 0.000 0.981 120 G CA 0.823 45.912 45.100 -0.018 0.000 0.665 120 G HN 0.522 nan 8.290 nan 0.000 0.528 121 K N 0.554 120.988 120.400 0.056 0.000 2.435 121 K HA 0.579 4.899 4.320 0.000 0.000 0.251 121 K C -0.733 175.972 176.600 0.175 0.000 0.954 121 K CA -1.114 55.231 56.287 0.096 0.000 0.820 121 K CB 1.408 33.958 32.500 0.083 0.000 1.292 121 K HN -0.016 nan 8.250 nan 0.000 0.436 122 D N 1.208 121.707 120.400 0.166 0.000 2.525 122 D HA -0.097 4.543 4.640 0.000 0.000 0.235 122 D C -0.178 176.299 176.300 0.295 0.000 1.137 122 D CA 0.613 54.740 54.000 0.213 0.000 0.868 122 D CB 0.329 41.221 40.800 0.152 0.000 1.180 122 D HN 0.553 nan 8.370 nan 0.000 0.465 123 Y N 2.421 122.857 120.300 0.227 0.000 2.808 123 Y HA 0.387 4.937 4.550 0.000 0.000 0.244 123 Y C 0.018 176.007 175.900 0.149 0.000 1.033 123 Y CA -0.022 58.212 58.100 0.224 0.000 1.415 123 Y CB 0.669 39.335 38.460 0.343 0.000 1.420 123 Y HN 0.415 nan 8.280 nan 0.000 0.484 124 I N 0.988 121.688 120.570 0.216 0.000 2.692 124 I HA 0.669 4.839 4.170 0.000 0.000 0.293 124 I C -1.800 174.562 176.117 0.408 0.000 1.200 124 I CA -0.933 60.446 61.300 0.132 0.000 1.036 124 I CB 1.959 39.879 38.000 -0.133 0.000 1.258 124 I HN 0.233 nan 8.210 nan 0.000 0.421 125 A N 6.252 129.333 122.820 0.436 0.000 2.475 125 A HA 0.699 5.019 4.320 0.000 0.000 0.301 125 A C -1.841 176.033 177.584 0.484 0.000 1.059 125 A CA -0.559 51.761 52.037 0.472 0.000 0.710 125 A CB 1.779 20.957 19.000 0.296 0.000 1.288 125 A HN 0.646 nan 8.150 nan 0.000 0.408 126 L N 1.904 123.338 121.223 0.352 0.000 2.319 126 L HA 0.357 4.697 4.340 0.000 0.000 0.280 126 L C 0.364 177.226 176.870 -0.014 0.000 1.099 126 L CA -0.113 54.654 54.840 -0.122 0.000 0.828 126 L CB 0.346 42.265 42.059 -0.232 0.000 1.150 126 L HN 0.622 nan 8.230 nan 0.000 0.442 127 K N 3.419 123.767 120.400 -0.086 0.000 2.286 127 K HA -0.058 4.262 4.320 0.000 0.000 0.256 127 K C 0.850 177.457 176.600 0.012 0.000 0.999 127 K CA 0.084 56.367 56.287 -0.007 0.000 0.908 127 K CB 0.527 33.013 32.500 -0.024 0.000 0.981 127 K HN 0.749 nan 8.250 nan 0.000 0.500 128 E N 1.208 121.438 120.200 0.050 0.000 2.160 128 E HA -0.224 4.126 4.350 0.000 0.000 0.195 128 E C 0.842 177.480 176.600 0.064 0.000 0.991 128 E CA 1.699 58.144 56.400 0.075 0.000 0.810 128 E CB 0.104 29.845 29.700 0.069 0.000 0.742 128 E HN 0.565 nan 8.360 nan 0.000 0.466 129 D N 0.195 120.613 120.400 0.029 0.000 2.350 129 D HA -0.183 4.457 4.640 0.000 0.000 0.216 129 D C 0.985 177.282 176.300 -0.004 0.000 0.968 129 D CA 0.500 54.513 54.000 0.022 0.000 0.894 129 D CB -0.381 40.423 40.800 0.007 0.000 0.909 129 D HN 0.384 nan 8.370 nan 0.000 0.520 130 L N -1.584 119.615 121.223 -0.040 0.000 3.843 130 L HA -0.302 4.038 4.340 0.000 0.000 0.411 130 L C 0.961 177.740 176.870 -0.151 0.000 1.205 130 L CA 0.540 55.321 54.840 -0.100 0.000 0.945 130 L CB -1.632 40.404 42.059 -0.039 0.000 1.929 130 L HN 0.222 nan 8.230 nan 0.000 0.934 131 R N -1.277 119.127 120.500 -0.159 0.000 2.573 131 R HA 0.178 4.518 4.340 0.000 0.000 0.224 131 R C 0.732 176.944 176.300 -0.147 0.000 0.904 131 R CA 0.739 56.769 56.100 -0.116 0.000 0.995 131 R CB 0.889 31.169 30.300 -0.033 0.000 1.430 131 R HN 0.429 nan 8.270 nan 0.000 0.631 132 S N -0.640 114.946 115.700 -0.191 0.000 2.648 132 S HA 0.582 5.052 4.470 0.000 0.000 0.305 132 S C -1.053 173.391 174.600 -0.261 0.000 1.094 132 S CA -0.862 57.272 58.200 -0.111 0.000 0.983 132 S CB 1.407 64.613 63.200 0.010 0.000 1.101 132 S HN 0.158 nan 8.310 nan 0.000 0.514 133 W N 0.138 121.499 121.300 0.103 0.000 2.639 133 W HA 0.586 5.246 4.660 -0.000 0.000 0.347 133 W C -0.387 176.167 176.519 0.059 0.000 1.067 133 W CA -0.612 56.799 57.345 0.110 0.000 1.218 133 W CB 1.836 31.368 29.460 0.120 0.000 1.393 133 W HN 0.542 nan 8.180 nan 0.000 0.557 134 T N 2.446 117.186 114.554 0.311 0.000 2.788 134 T HA 0.621 4.971 4.350 0.000 0.000 0.296 134 T C -0.471 174.294 174.700 0.109 0.000 1.009 134 T CA -0.441 61.758 62.100 0.166 0.000 0.949 134 T CB 0.552 69.501 68.868 0.135 0.000 0.946 134 T HN 0.475 nan 8.240 nan 0.000 0.453 135 A N 2.218 125.041 122.820 0.005 0.000 2.271 135 A HA 0.766 5.086 4.320 0.000 0.000 0.317 135 A C 1.299 178.816 177.584 -0.111 0.000 1.245 135 A CA -0.613 51.342 52.037 -0.137 0.000 0.857 135 A CB 0.627 19.479 19.000 -0.247 0.000 1.175 135 A HN 0.915 nan 8.150 nan 0.000 0.512 136 A N 2.338 125.089 122.820 -0.115 0.000 1.930 136 A HA 0.235 4.555 4.320 0.000 0.000 0.217 136 A C 0.809 178.367 177.584 -0.043 0.000 1.175 136 A CA 1.963 53.977 52.037 -0.038 0.000 0.627 136 A CB -0.365 18.651 19.000 0.028 0.000 0.815 136 A HN 0.939 nan 8.150 nan 0.000 0.443 137 D N -4.458 115.881 120.400 -0.101 0.000 2.812 137 D HA 0.353 4.993 4.640 0.000 0.000 0.318 137 D C 0.426 176.621 176.300 -0.175 0.000 1.234 137 D CA -0.651 53.303 54.000 -0.076 0.000 0.989 137 D CB -0.156 40.665 40.800 0.035 0.000 1.442 137 D HN -0.162 nan 8.370 nan 0.000 0.537 138 M N -0.088 119.415 119.600 -0.161 0.000 2.476 138 M HA 0.183 4.663 4.480 0.000 0.000 0.262 138 M C 1.809 177.890 176.300 -0.365 0.000 1.079 138 M CA 1.122 56.280 55.300 -0.237 0.000 1.104 138 M CB -1.424 31.069 32.600 -0.178 0.000 1.409 138 M HN 0.643 nan 8.290 nan 0.000 0.467 139 A N 0.463 123.057 122.820 -0.377 0.000 1.872 139 A HA 0.112 4.432 4.320 0.000 0.000 0.214 139 A C 2.438 179.713 177.584 -0.514 0.000 1.187 139 A CA 1.767 53.482 52.037 -0.538 0.000 0.614 139 A CB -0.854 17.805 19.000 -0.568 0.000 0.826 139 A HN 0.434 nan 8.150 nan 0.000 0.442 140 A N -1.258 121.205 122.820 -0.595 0.000 1.972 140 A HA -0.172 4.148 4.320 0.000 0.000 0.219 140 A C 2.098 179.283 177.584 -0.665 0.000 1.169 140 A CA 1.578 53.034 52.037 -0.968 0.000 0.635 140 A CB -0.441 17.919 19.000 -1.068 0.000 0.810 140 A HN 0.498 nan 8.150 nan 0.000 0.446 141 Q N -0.317 119.159 119.800 -0.540 0.000 2.124 141 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 141 Q C 2.444 178.012 176.000 -0.720 0.000 0.977 141 Q CA 2.231 57.688 55.803 -0.576 0.000 0.850 141 Q CB -0.795 27.663 28.738 -0.467 0.000 0.901 141 Q HN 0.899 nan 8.270 nan 0.000 0.429 142 T N -2.365 111.828 114.554 -0.602 0.000 2.777 142 T HA -0.092 4.258 4.350 0.000 0.000 0.266 142 T C 1.982 176.400 174.700 -0.470 0.000 1.040 142 T CA 1.728 63.526 62.100 -0.503 0.000 1.141 142 T CB -0.525 67.992 68.868 -0.584 0.000 0.868 142 T HN 0.084 nan 8.240 nan 0.000 0.444 143 T N 1.734 115.956 114.554 -0.554 0.000 2.708 143 T HA -0.054 4.296 4.350 0.000 0.000 0.266 143 T C 1.886 176.057 174.700 -0.882 0.000 1.037 143 T CA 1.690 63.368 62.100 -0.704 0.000 1.146 143 T CB -0.344 68.059 68.868 -0.776 0.000 0.865 143 T HN 0.607 nan 8.240 nan 0.000 0.435 144 K N 0.338 120.294 120.400 -0.741 0.000 2.032 144 K HA -0.194 4.126 4.320 0.000 0.000 0.209 144 K C 2.049 178.474 176.600 -0.292 0.000 1.048 144 K CA 1.720 57.660 56.287 -0.577 0.000 0.927 144 K CB -0.277 31.986 32.500 -0.395 0.000 0.712 144 K HN 0.579 nan 8.250 nan 0.000 0.441 145 H N -0.421 118.499 119.070 -0.251 0.000 2.387 145 H HA -0.106 4.450 4.556 0.000 0.000 0.299 145 H C 2.137 177.385 175.328 -0.133 0.000 1.090 145 H CA 1.434 57.389 56.048 -0.155 0.000 1.332 145 H CB 0.163 29.839 29.762 -0.144 0.000 1.386 145 H HN 0.227 nan 8.280 nan 0.000 0.516 146 K N 0.249 120.616 120.400 -0.055 0.000 2.103 146 K HA -0.148 4.172 4.320 0.000 0.000 0.204 146 K C 1.421 178.079 176.600 0.097 0.000 1.052 146 K CA 1.114 57.392 56.287 -0.014 0.000 0.945 146 K CB 0.079 32.550 32.500 -0.050 0.000 0.722 146 K HN 0.251 nan 8.250 nan 0.000 0.443 147 W N 1.905 123.059 121.300 -0.242 0.000 2.519 147 W HA 0.020 4.680 4.660 0.000 0.000 0.266 147 W C 1.572 178.000 176.519 -0.152 0.000 1.253 147 W CA 0.456 57.629 57.345 -0.286 0.000 1.274 147 W CB -0.338 28.731 29.460 -0.652 0.000 1.114 147 W HN 0.253 nan 8.180 nan 0.000 0.596 148 E N -0.020 120.234 120.200 0.089 0.000 2.072 148 E HA -0.091 4.260 4.350 0.000 0.000 0.190 148 E C 2.343 178.846 176.600 -0.161 0.000 0.982 148 E CA 1.331 57.779 56.400 0.080 0.000 0.803 148 E CB -0.410 29.357 29.700 0.112 0.000 0.755 148 E HN 0.086 nan 8.360 nan 0.000 0.453 149 A N 1.232 123.964 122.820 -0.146 0.000 2.015 149 A HA -0.003 4.317 4.320 0.000 0.000 0.219 149 A C 2.230 179.627 177.584 -0.312 0.000 1.163 149 A CA 1.447 53.342 52.037 -0.238 0.000 0.646 149 A CB -0.289 18.654 19.000 -0.095 0.000 0.806 149 A HN 0.257 nan 8.150 nan 0.000 0.448 150 A N -2.189 120.536 122.820 -0.158 0.000 2.238 150 A HA 0.232 4.552 4.320 0.000 0.000 0.210 150 A C 0.627 178.221 177.584 0.017 0.000 1.179 150 A CA 0.429 52.436 52.037 -0.050 0.000 0.827 150 A CB -0.451 18.549 19.000 0.001 0.000 0.856 150 A HN 0.604 nan 8.150 nan 0.000 0.488 151 H N -1.618 117.500 119.070 0.080 0.000 2.756 151 H HA -0.132 4.424 4.556 0.000 0.000 0.315 151 H C 1.137 176.505 175.328 0.067 0.000 1.210 151 H CA 0.600 56.701 56.048 0.088 0.000 1.150 151 H CB -2.063 27.727 29.762 0.045 0.000 1.463 151 H HN 0.278 nan 8.280 nan 0.000 0.427 152 V N -0.119 119.877 119.914 0.137 0.000 2.427 152 V HA -0.262 3.858 4.120 0.000 0.000 0.248 152 V C 2.639 178.828 176.094 0.158 0.000 1.051 152 V CA 2.049 64.363 62.300 0.023 0.000 1.048 152 V CB -0.569 31.091 31.823 -0.272 0.000 0.666 152 V HN 0.718 nan 8.190 nan 0.000 0.456 153 A N -0.264 122.777 122.820 0.369 0.000 1.883 153 A HA -0.296 4.024 4.320 0.000 0.000 0.217 153 A C 2.175 179.781 177.584 0.037 0.000 1.186 153 A CA 2.154 54.284 52.037 0.154 0.000 0.624 153 A CB -0.561 18.472 19.000 0.055 0.000 0.822 153 A HN 0.606 nan 8.150 nan 0.000 0.444 154 E N -0.498 119.747 120.200 0.076 0.000 2.070 154 E HA -0.265 4.085 4.350 0.000 0.000 0.197 154 E C 2.362 178.959 176.600 -0.006 0.000 1.004 154 E CA 1.646 58.061 56.400 0.026 0.000 0.805 154 E CB -0.217 29.508 29.700 0.040 0.000 0.744 154 E HN 0.750 nan 8.360 nan 0.000 0.451 155 Q N 0.222 120.018 119.800 -0.006 0.000 2.084 155 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 155 Q C 2.408 178.378 176.000 -0.050 0.000 0.978 155 Q CA 1.043 56.821 55.803 -0.041 0.000 0.844 155 Q CB -0.133 28.561 28.738 -0.074 0.000 0.898 155 Q HN 0.323 nan 8.270 nan 0.000 0.426 156 L N 0.191 121.371 121.223 -0.072 0.000 2.046 156 L HA -0.187 4.153 4.340 0.000 0.000 0.208 156 L C 2.687 179.550 176.870 -0.011 0.000 1.077 156 L CA 1.117 55.915 54.840 -0.071 0.000 0.747 156 L CB -0.317 41.662 42.059 -0.133 0.000 0.896 156 L HN 0.172 nan 8.230 nan 0.000 0.432 157 R N 0.034 120.506 120.500 -0.048 0.000 2.105 157 R HA -0.201 4.139 4.340 0.000 0.000 0.239 157 R C 2.267 178.508 176.300 -0.098 0.000 1.135 157 R CA 1.414 57.465 56.100 -0.081 0.000 0.967 157 R CB -0.209 30.038 30.300 -0.089 0.000 0.861 157 R HN 0.376 nan 8.270 nan 0.000 0.442 158 A N -0.156 122.633 122.820 -0.052 0.000 1.902 158 A HA -0.215 4.105 4.320 0.000 0.000 0.217 158 A C 1.964 179.543 177.584 -0.009 0.000 1.181 158 A CA 1.351 53.362 52.037 -0.043 0.000 0.623 158 A CB -0.779 18.212 19.000 -0.016 0.000 0.818 158 A HN 0.616 nan 8.150 nan 0.000 0.443 159 Y N 0.579 120.829 120.300 -0.082 0.000 2.153 159 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 159 Y C 1.928 177.815 175.900 -0.022 0.000 1.127 159 Y CA 1.752 59.824 58.100 -0.047 0.000 1.131 159 Y CB -0.455 37.958 38.460 -0.080 0.000 0.995 159 Y HN 0.181 nan 8.280 nan 0.000 0.505 160 L N 0.225 121.345 121.223 -0.172 0.000 2.079 160 L HA -0.227 4.113 4.340 0.000 0.000 0.210 160 L C 2.206 178.934 176.870 -0.237 0.000 1.081 160 L CA 2.003 56.719 54.840 -0.207 0.000 0.752 160 L CB -0.559 41.491 42.059 -0.015 0.000 0.896 160 L HN 0.329 nan 8.230 nan 0.000 0.433 161 E N -0.638 119.341 120.200 -0.368 0.000 2.318 161 E HA -0.008 4.342 4.350 0.000 0.000 0.193 161 E C 1.808 178.239 176.600 -0.281 0.000 0.998 161 E CA 0.582 56.628 56.400 -0.590 0.000 0.859 161 E CB 0.158 29.431 29.700 -0.712 0.000 0.812 161 E HN 0.548 nan 8.360 nan 0.000 0.492 162 G N 0.599 109.286 108.800 -0.189 0.000 2.529 162 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 162 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 162 G C 1.399 176.268 174.900 -0.052 0.000 1.976 162 G CA 0.428 45.471 45.100 -0.094 0.000 0.789 162 G HN 0.029 nan 8.290 nan 0.000 0.695 163 T N 0.617 115.165 114.554 -0.010 0.000 2.649 163 T HA -0.294 4.056 4.350 0.000 0.000 0.268 163 T C 2.287 177.041 174.700 0.091 0.000 1.036 163 T CA 1.695 63.874 62.100 0.131 0.000 1.157 163 T CB -0.784 68.232 68.868 0.246 0.000 0.861 163 T HN 0.364 nan 8.240 nan 0.000 0.445 164 c N 1.026 119.428 118.600 -0.331 0.000 2.413 164 c HA -0.061 4.509 4.570 0.000 0.000 0.276 164 c C 2.813 176.914 174.090 0.019 0.000 1.236 164 c CA 0.738 56.911 56.329 -0.261 0.000 1.735 164 c CB -1.260 40.913 42.510 -0.562 0.000 2.031 164 c HN 0.426 nan 8.230 nan 0.000 0.474 165 V N 0.680 120.595 119.914 0.002 0.000 2.427 165 V HA -0.182 3.938 4.120 0.000 0.000 0.248 165 V C 2.379 178.497 176.094 0.040 0.000 1.051 165 V CA 2.334 64.669 62.300 0.060 0.000 1.048 165 V CB -0.792 31.088 31.823 0.095 0.000 0.666 165 V HN 0.606 nan 8.190 nan 0.000 0.456 166 E N -1.130 119.081 120.200 0.018 0.000 2.077 166 E HA -0.240 4.110 4.350 0.000 0.000 0.193 166 E C 2.034 178.514 176.600 -0.199 0.000 0.989 166 E CA 1.686 58.040 56.400 -0.077 0.000 0.800 166 E CB -0.198 29.447 29.700 -0.092 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.452 167 W N 0.574 121.792 121.300 -0.136 0.000 2.476 167 W HA -0.029 4.631 4.660 0.000 0.000 0.281 167 W C 2.094 178.331 176.519 -0.471 0.000 1.230 167 W CA 0.120 57.262 57.345 -0.339 0.000 1.287 167 W CB -0.364 28.960 29.460 -0.226 0.000 1.108 167 W HN 0.111 nan 8.180 nan 0.000 0.567 168 L N 1.213 122.456 121.223 0.033 0.000 2.042 168 L HA -0.153 4.187 4.340 0.000 0.000 0.210 168 L C 2.244 179.094 176.870 -0.033 0.000 1.076 168 L CA 1.953 56.831 54.840 0.063 0.000 0.749 168 L CB -0.750 41.362 42.059 0.089 0.000 0.893 168 L HN -0.068 nan 8.230 nan 0.000 0.432 169 R N -0.829 119.652 120.500 -0.032 0.000 2.092 169 R HA -0.138 4.202 4.340 0.000 0.000 0.231 169 R C 2.445 178.716 176.300 -0.048 0.000 1.119 169 R CA 1.339 57.465 56.100 0.043 0.000 0.970 169 R CB -0.443 29.921 30.300 0.106 0.000 0.864 169 R HN 0.432 nan 8.270 nan 0.000 0.440 170 R N 0.331 120.706 120.500 -0.208 0.000 2.066 170 R HA -0.164 4.176 4.340 0.000 0.000 0.232 170 R C 1.749 177.964 176.300 -0.141 0.000 1.131 170 R CA 1.559 57.500 56.100 -0.265 0.000 0.955 170 R CB -0.222 29.764 30.300 -0.523 0.000 0.851 170 R HN 0.173 nan 8.270 nan 0.000 0.432 171 Y N 1.149 121.407 120.300 -0.071 0.000 2.224 171 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 171 Y C 2.245 177.898 175.900 -0.411 0.000 1.146 171 Y CA 0.873 58.855 58.100 -0.198 0.000 1.182 171 Y CB -0.682 37.639 38.460 -0.232 0.000 0.983 171 Y HN 0.051 nan 8.280 nan 0.000 0.524 172 L N -0.167 120.969 121.223 -0.145 0.000 2.079 172 L HA -0.237 4.103 4.340 0.000 0.000 0.210 172 L C 2.527 179.312 176.870 -0.141 0.000 1.081 172 L CA 1.878 56.597 54.840 -0.201 0.000 0.752 172 L CB -0.420 41.579 42.059 -0.099 0.000 0.896 172 L HN 0.280 nan 8.230 nan 0.000 0.433 173 E N 0.128 120.281 120.200 -0.079 0.000 2.051 173 E HA -0.185 4.165 4.350 0.000 0.000 0.189 173 E C 1.867 178.415 176.600 -0.086 0.000 0.979 173 E CA 0.931 57.286 56.400 -0.076 0.000 0.803 173 E CB 0.149 29.806 29.700 -0.072 0.000 0.761 173 E HN 0.408 nan 8.360 nan 0.000 0.451 174 N N -0.000 118.658 118.700 -0.069 0.000 2.223 174 N HA -0.089 4.651 4.740 0.000 0.000 0.185 174 N C 1.175 176.658 175.510 -0.045 0.000 1.016 174 N CA 1.383 54.432 53.050 -0.003 0.000 0.863 174 N CB -0.172 38.386 38.487 0.117 0.000 0.983 174 N HN 0.209 nan 8.380 nan 0.000 0.429 175 G N 0.355 108.971 108.800 -0.307 0.000 3.936 175 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 175 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 175 G C 1.045 175.725 174.900 -0.367 0.000 1.121 175 G CA -0.316 44.480 45.100 -0.508 0.000 0.899 175 G HN 0.331 nan 8.290 nan 0.000 0.542 176 K N 0.447 120.730 120.400 -0.196 0.000 2.160 176 K HA -0.149 4.171 4.320 0.000 0.000 0.206 176 K C 1.560 178.120 176.600 -0.068 0.000 1.047 176 K CA 1.549 57.768 56.287 -0.114 0.000 0.930 176 K CB -0.058 32.405 32.500 -0.062 0.000 0.720 176 K HN 0.175 nan 8.250 nan 0.000 0.450 177 E N 0.893 121.064 120.200 -0.048 0.000 2.130 177 E HA -0.189 4.161 4.350 0.000 0.000 0.196 177 E C 2.098 178.687 176.600 -0.019 0.000 0.998 177 E CA 2.487 58.880 56.400 -0.013 0.000 0.806 177 E CB -0.345 29.361 29.700 0.012 0.000 0.738 177 E HN 0.769 nan 8.360 nan 0.000 0.459 178 T N -2.367 112.157 114.554 -0.051 0.000 3.071 178 T HA 0.160 4.510 4.350 0.000 0.000 0.239 178 T C 1.938 176.570 174.700 -0.113 0.000 0.997 178 T CA -0.109 61.945 62.100 -0.077 0.000 1.134 178 T CB -0.475 68.363 68.868 -0.050 0.000 0.928 178 T HN 0.013 nan 8.240 nan 0.000 0.453 179 L N 0.846 121.975 121.223 -0.156 0.000 2.127 179 L HA -0.010 4.330 4.340 0.000 0.000 0.211 179 L C 2.444 179.336 176.870 0.036 0.000 1.089 179 L CA 1.386 56.163 54.840 -0.106 0.000 0.757 179 L CB -0.654 41.209 42.059 -0.327 0.000 0.899 179 L HN 0.351 nan 8.230 nan 0.000 0.434 180 Q N -0.316 119.497 119.800 0.022 0.000 2.201 180 Q HA 0.148 4.488 4.340 0.000 0.000 0.217 180 Q C 0.180 176.269 176.000 0.148 0.000 0.860 180 Q CA -0.102 55.778 55.803 0.128 0.000 0.984 180 Q CB 0.596 29.401 28.738 0.111 0.000 1.095 180 Q HN 0.262 nan 8.270 nan 0.000 0.477 181 R N 1.165 121.745 120.500 0.134 0.000 2.534 181 R HA 0.306 4.646 4.340 0.000 0.000 0.301 181 R C -0.779 175.657 176.300 0.226 0.000 0.961 181 R CA -0.163 56.020 56.100 0.138 0.000 0.871 181 R CB 1.346 31.690 30.300 0.074 0.000 1.170 181 R HN 0.018 nan 8.270 nan 0.000 0.446 182 T N -0.059 114.642 114.554 0.244 0.000 2.867 182 T HA 0.364 4.714 4.350 0.000 0.000 0.282 182 T C -0.572 174.312 174.700 0.306 0.000 1.000 182 T CA -0.933 61.373 62.100 0.343 0.000 1.042 182 T CB 1.584 70.620 68.868 0.280 0.000 0.973 182 T HN 0.377 nan 8.240 nan 0.000 0.465 183 D N 2.119 122.753 120.400 0.389 0.000 2.427 183 D HA 0.512 5.152 4.640 0.000 0.000 0.226 183 D C 0.167 176.618 176.300 0.252 0.000 1.076 183 D CA -0.234 53.936 54.000 0.283 0.000 0.849 183 D CB 1.325 42.287 40.800 0.270 0.000 1.052 183 D HN 0.910 nan 8.370 nan 0.000 0.515 184 A N 4.187 127.112 122.820 0.174 0.000 2.498 184 A HA 0.370 4.690 4.320 0.000 0.000 0.239 184 A C -2.028 175.582 177.584 0.043 0.000 1.068 184 A CA -0.834 51.254 52.037 0.084 0.000 0.766 184 A CB -0.146 18.914 19.000 0.099 0.000 1.003 184 A HN 0.318 nan 8.150 nan 0.000 0.497 185 P HA 0.160 nan 4.420 nan 0.000 0.271 185 P C -0.971 176.396 177.300 0.112 0.000 1.216 185 P CA 0.009 63.157 63.100 0.081 0.000 0.771 185 P CB 0.536 32.150 31.700 -0.143 0.000 0.864 186 K N 1.870 122.376 120.400 0.177 0.000 2.262 186 K HA 0.358 4.678 4.320 0.000 0.000 0.282 186 K C 0.636 177.355 176.600 0.199 0.000 1.066 186 K CA -0.363 56.017 56.287 0.154 0.000 0.901 186 K CB 0.521 33.106 32.500 0.142 0.000 1.089 186 K HN 0.489 nan 8.250 nan 0.000 0.476 187 T N 0.147 114.801 114.554 0.167 0.000 2.918 187 T HA 0.484 4.834 4.350 0.000 0.000 0.286 187 T C -0.400 174.449 174.700 0.248 0.000 1.026 187 T CA -0.833 61.377 62.100 0.184 0.000 1.031 187 T CB 1.444 70.368 68.868 0.094 0.000 1.046 187 T HN 0.814 nan 8.240 nan 0.000 0.479 188 H N 0.766 119.949 119.070 0.189 0.000 2.932 188 H HA 0.573 5.129 4.556 0.000 0.000 0.307 188 H C -2.036 173.477 175.328 0.308 0.000 1.391 188 H CA -1.238 54.921 56.048 0.185 0.000 1.130 188 H CB 1.653 31.482 29.762 0.113 0.000 1.836 188 H HN 0.779 nan 8.280 nan 0.000 0.522 189 M N 2.122 121.936 119.600 0.357 0.000 2.457 189 M HA 0.375 4.855 4.480 0.000 0.000 0.300 189 M C -1.099 175.524 176.300 0.539 0.000 1.141 189 M CA -0.497 55.041 55.300 0.397 0.000 0.901 189 M CB 2.357 35.236 32.600 0.465 0.000 1.687 189 M HN 0.902 nan 8.290 nan 0.000 0.449 190 T N -0.650 114.129 114.554 0.375 0.000 2.932 190 T HA 0.517 4.867 4.350 0.000 0.000 0.289 190 T C -0.982 173.531 174.700 -0.313 0.000 1.039 190 T CA -0.674 61.528 62.100 0.170 0.000 1.024 190 T CB 1.604 70.628 68.868 0.260 0.000 1.090 190 T HN 0.737 nan 8.240 nan 0.000 0.496 191 H N 1.237 119.833 119.070 -0.790 0.000 2.609 191 H HA 0.335 4.891 4.556 0.000 0.000 0.344 191 H C -1.246 173.554 175.328 -0.880 0.000 1.040 191 H CA -0.547 54.919 56.048 -0.970 0.000 1.216 191 H CB 1.074 30.005 29.762 -1.384 0.000 1.529 191 H HN 0.772 nan 8.280 nan 0.000 0.519 192 H N 3.041 121.783 119.070 -0.548 0.000 2.744 192 H HA 0.328 4.884 4.556 0.000 0.000 0.339 192 H C -0.526 174.575 175.328 -0.378 0.000 1.004 192 H CA -0.660 55.205 56.048 -0.306 0.000 1.257 192 H CB 1.671 31.308 29.762 -0.209 0.000 1.552 192 H HN 0.662 nan 8.280 nan 0.000 0.522 193 A N 2.874 125.625 122.820 -0.115 0.000 2.404 193 A HA 0.278 4.598 4.320 0.000 0.000 0.273 193 A C 1.415 178.956 177.584 -0.073 0.000 1.144 193 A CA -0.318 51.656 52.037 -0.104 0.000 0.806 193 A CB 0.019 19.011 19.000 -0.015 0.000 1.080 193 A HN 0.624 nan 8.150 nan 0.000 0.509 194 V N 1.099 120.956 119.914 -0.095 0.000 3.174 194 V HA 0.266 4.386 4.120 0.000 0.000 0.254 194 V C 0.721 176.786 176.094 -0.049 0.000 1.120 194 V CA 1.382 63.640 62.300 -0.070 0.000 1.114 194 V CB -1.319 30.454 31.823 -0.083 0.000 0.756 194 V HN 1.296 nan 8.190 nan 0.000 0.467 195 S N -1.374 114.295 115.700 -0.052 0.000 2.757 195 S HA 0.373 4.843 4.470 0.000 0.000 0.285 195 S C -0.154 174.393 174.600 -0.088 0.000 1.196 195 S CA 0.047 58.223 58.200 -0.041 0.000 0.856 195 S CB 1.079 64.280 63.200 0.001 0.000 1.212 195 S HN 0.103 nan 8.310 nan 0.000 0.516 196 D N 0.243 120.547 120.400 -0.160 0.000 2.312 196 D HA 0.089 4.729 4.640 0.000 0.000 0.211 196 D C 0.716 176.677 176.300 -0.565 0.000 0.964 196 D CA 1.378 55.151 54.000 -0.377 0.000 0.877 196 D CB -0.211 40.279 40.800 -0.517 0.000 0.924 196 D HN 0.705 nan 8.370 nan 0.000 0.515 197 H N -1.101 117.961 119.070 -0.014 0.000 3.058 197 H HA 0.365 4.921 4.556 0.000 0.000 0.266 197 H C -0.187 175.122 175.328 -0.032 0.000 1.135 197 H CA -0.184 55.855 56.048 -0.014 0.000 1.174 197 H CB 0.855 30.610 29.762 -0.012 0.000 1.581 197 H HN -0.115 nan 8.280 nan 0.000 0.553 198 E N 0.569 120.780 120.200 0.019 0.000 2.343 198 E HA 0.792 5.142 4.350 0.000 0.000 0.270 198 E C -1.023 175.509 176.600 -0.113 0.000 0.895 198 E CA -0.874 55.499 56.400 -0.044 0.000 0.767 198 E CB 2.544 32.215 29.700 -0.048 0.000 1.248 198 E HN 0.273 nan 8.360 nan 0.000 0.440 199 A N 0.953 123.656 122.820 -0.194 0.000 2.572 199 A HA 0.732 5.052 4.320 0.000 0.000 0.295 199 A C -1.039 176.299 177.584 -0.410 0.000 1.072 199 A CA -0.727 51.102 52.037 -0.345 0.000 0.691 199 A CB 1.788 20.522 19.000 -0.444 0.000 1.291 199 A HN 0.425 nan 8.150 nan 0.000 0.404 200 T N 2.024 116.312 114.554 -0.443 0.000 2.794 200 T HA 0.580 4.930 4.350 0.000 0.000 0.280 200 T C -0.526 173.918 174.700 -0.427 0.000 0.987 200 T CA -0.097 61.784 62.100 -0.365 0.000 0.993 200 T CB 0.468 69.210 68.868 -0.211 0.000 0.939 200 T HN 0.433 nan 8.240 nan 0.000 0.449 201 L N 3.498 124.480 121.223 -0.402 0.000 2.296 201 L HA 0.594 4.934 4.340 0.000 0.000 0.286 201 L C 0.304 177.154 176.870 -0.034 0.000 1.023 201 L CA -0.759 53.916 54.840 -0.275 0.000 0.812 201 L CB 1.446 43.341 42.059 -0.275 0.000 1.223 201 L HN 0.394 nan 8.230 nan 0.000 0.421 202 R N 2.864 123.390 120.500 0.044 0.000 2.393 202 R HA 0.414 4.754 4.340 0.000 0.000 0.315 202 R C -1.218 175.126 176.300 0.073 0.000 0.952 202 R CA -0.444 55.655 56.100 -0.001 0.000 0.842 202 R CB 1.528 31.642 30.300 -0.310 0.000 1.163 202 R HN 0.688 nan 8.270 nan 0.000 0.450 203 c N 6.779 125.440 118.600 0.102 0.000 2.265 203 c HA 0.513 5.083 4.570 0.000 0.000 0.332 203 c C -0.883 173.153 174.090 -0.090 0.000 1.248 203 c CA -0.648 55.674 56.329 -0.012 0.000 1.727 203 c CB -0.725 41.631 42.510 -0.256 0.000 2.348 203 c HN 0.871 nan 8.230 nan 0.000 0.519 204 W N 4.245 125.474 121.300 -0.119 0.000 2.496 204 W HA 0.599 5.259 4.660 0.000 0.000 0.327 204 W C 0.013 176.548 176.519 0.026 0.000 1.086 204 W CA -0.477 56.835 57.345 -0.055 0.000 1.222 204 W CB 1.302 30.569 29.460 -0.322 0.000 1.304 204 W HN 0.871 nan 8.180 nan 0.000 0.547 205 A N 4.611 127.678 122.820 0.411 0.000 2.363 205 A HA 0.801 5.121 4.320 0.000 0.000 0.296 205 A C -1.314 176.622 177.584 0.585 0.000 1.237 205 A CA -0.545 51.714 52.037 0.369 0.000 0.773 205 A CB 0.292 19.403 19.000 0.186 0.000 1.153 205 A HN 0.683 nan 8.150 nan 0.000 0.473 206 L N 1.072 122.577 121.223 0.471 0.000 2.341 206 L HA 0.608 4.948 4.340 0.000 0.000 0.267 206 L C 1.066 178.085 176.870 0.248 0.000 1.009 206 L CA -0.878 54.171 54.840 0.349 0.000 0.819 206 L CB 1.915 44.133 42.059 0.266 0.000 1.323 206 L HN 0.789 nan 8.230 nan 0.000 0.425 207 S N 1.225 116.963 115.700 0.064 0.000 3.614 207 S HA -0.210 4.260 4.470 0.000 0.000 0.360 207 S C -0.287 174.367 174.600 0.092 0.000 1.023 207 S CA 0.673 58.883 58.200 0.018 0.000 1.114 207 S CB -1.186 62.048 63.200 0.056 0.000 0.907 207 S HN 0.477 nan 8.310 nan 0.000 0.470 208 F N -0.485 119.543 119.950 0.131 0.000 2.450 208 F HA 0.842 5.369 4.527 0.000 0.000 0.328 208 F C -0.528 175.481 175.800 0.348 0.000 1.068 208 F CA -1.530 56.531 58.000 0.103 0.000 1.007 208 F CB 0.674 39.560 39.000 -0.189 0.000 1.251 208 F HN 0.127 nan 8.300 nan 0.000 0.492 209 Y N 2.376 122.976 120.300 0.501 0.000 2.436 209 Y HA 0.448 4.998 4.550 0.000 0.000 0.327 209 Y C -2.931 173.291 175.900 0.536 0.000 1.138 209 Y CA -2.259 56.151 58.100 0.517 0.000 1.042 209 Y CB 2.235 40.894 38.460 0.332 0.000 1.302 209 Y HN 0.562 nan 8.280 nan 0.000 0.439 210 P HA 0.156 nan 4.420 nan 0.000 0.277 210 P C -0.042 177.272 177.300 0.022 0.000 1.276 210 P CA 0.522 63.309 63.100 -0.522 0.000 0.788 210 P CB 1.006 32.421 31.700 -0.476 0.000 1.114 211 A N -0.646 121.960 122.820 -0.356 0.000 1.969 211 A HA -0.128 4.192 4.320 0.000 0.000 0.218 211 A C 1.168 178.733 177.584 -0.031 0.000 1.169 211 A CA 1.122 52.870 52.037 -0.482 0.000 0.635 211 A CB -1.163 17.094 19.000 -1.237 0.000 0.810 211 A HN 0.611 nan 8.150 nan 0.000 0.445 212 E N -0.125 120.008 120.200 -0.111 0.000 2.558 212 E HA 0.345 4.695 4.350 0.000 0.000 0.255 212 E C -0.508 176.059 176.600 -0.056 0.000 0.968 212 E CA 0.558 56.894 56.400 -0.106 0.000 0.939 212 E CB -0.042 29.558 29.700 -0.166 0.000 0.921 212 E HN 0.418 nan 8.360 nan 0.000 0.477 213 I N 2.809 123.335 120.570 -0.074 0.000 2.842 213 I HA 0.273 4.443 4.170 0.000 0.000 0.296 213 I C -1.459 174.593 176.117 -0.108 0.000 1.538 213 I CA -0.316 60.920 61.300 -0.107 0.000 0.994 213 I CB 2.158 39.974 38.000 -0.308 0.000 1.372 213 I HN 0.461 nan 8.210 nan 0.000 0.478 214 T N 6.700 121.191 114.554 -0.106 0.000 2.840 214 T HA 0.582 4.932 4.350 0.000 0.000 0.287 214 T C -0.888 173.758 174.700 -0.091 0.000 0.991 214 T CA -0.404 61.645 62.100 -0.085 0.000 0.964 214 T CB 1.163 69.992 68.868 -0.066 0.000 0.954 214 T HN 0.271 nan 8.240 nan 0.000 0.438 215 L N 3.082 124.249 121.223 -0.092 0.000 2.341 215 L HA 0.723 5.063 4.340 0.000 0.000 0.278 215 L C -0.044 176.767 176.870 -0.098 0.000 1.005 215 L CA -0.714 54.053 54.840 -0.121 0.000 0.818 215 L CB 2.008 43.983 42.059 -0.140 0.000 1.259 215 L HN 0.583 nan 8.230 nan 0.000 0.418 216 T N 0.223 114.715 114.554 -0.103 0.000 2.909 216 T HA 0.421 4.771 4.350 0.000 0.000 0.299 216 T C -1.323 173.377 174.700 0.000 0.000 1.073 216 T CA -0.563 61.529 62.100 -0.014 0.000 0.999 216 T CB 1.485 70.372 68.868 0.030 0.000 1.098 216 T HN 0.329 nan 8.240 nan 0.000 0.477 217 W N 1.780 123.170 121.300 0.151 0.000 2.496 217 W HA 0.595 5.255 4.660 0.000 0.000 0.327 217 W C 0.331 176.967 176.519 0.194 0.000 1.086 217 W CA -0.540 56.922 57.345 0.196 0.000 1.222 217 W CB 1.187 30.744 29.460 0.162 0.000 1.304 217 W HN 0.412 nan 8.180 nan 0.000 0.547 218 Q N 2.529 122.666 119.800 0.561 0.000 2.413 218 Q HA 0.509 4.849 4.340 0.000 0.000 0.276 218 Q C -0.735 175.404 176.000 0.231 0.000 1.099 218 Q CA -1.304 54.691 55.803 0.319 0.000 0.814 218 Q CB 2.950 31.846 28.738 0.264 0.000 1.379 218 Q HN 0.237 nan 8.270 nan 0.000 0.436 219 R N 1.924 122.440 120.500 0.026 0.000 2.451 219 R HA 0.147 4.487 4.340 0.000 0.000 0.307 219 R C -1.250 174.960 176.300 -0.150 0.000 0.965 219 R CA -0.161 55.785 56.100 -0.257 0.000 0.865 219 R CB 0.689 30.783 30.300 -0.343 0.000 1.174 219 R HN 0.734 nan 8.270 nan 0.000 0.455 220 D N 3.211 123.525 120.400 -0.144 0.000 2.689 220 D HA -0.183 4.457 4.640 0.000 0.000 0.237 220 D C 0.727 177.016 176.300 -0.018 0.000 1.148 220 D CA 1.905 55.866 54.000 -0.065 0.000 0.656 220 D CB -1.003 39.752 40.800 -0.075 0.000 1.050 220 D HN 1.050 nan 8.370 nan 0.000 0.426 221 G N -0.397 108.414 108.800 0.019 0.000 2.153 221 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 221 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 221 G C 0.039 174.937 174.900 -0.002 0.000 0.994 221 G CA 0.732 45.847 45.100 0.025 0.000 0.698 221 G HN 0.643 nan 8.290 nan 0.000 0.521 222 E N 0.689 120.890 120.200 0.001 0.000 2.256 222 E HA 0.514 4.864 4.350 0.000 0.000 0.268 222 E C -0.536 176.077 176.600 0.021 0.000 0.877 222 E CA -1.002 55.395 56.400 -0.005 0.000 0.757 222 E CB 0.854 30.549 29.700 -0.009 0.000 1.183 222 E HN 0.026 nan 8.360 nan 0.000 0.418 223 D N 2.836 123.243 120.400 0.012 0.000 2.533 223 D HA 0.006 4.646 4.640 0.000 0.000 0.236 223 D C -0.554 175.792 176.300 0.076 0.000 1.137 223 D CA 0.847 54.876 54.000 0.048 0.000 0.867 223 D CB 0.501 41.313 40.800 0.019 0.000 1.170 223 D HN 0.371 nan 8.370 nan 0.000 0.474 224 Q N 0.844 120.726 119.800 0.137 0.000 2.321 224 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 224 Q C 0.053 176.140 176.000 0.144 0.000 1.032 224 Q CA -0.534 55.347 55.803 0.130 0.000 0.784 224 Q CB 1.246 30.077 28.738 0.155 0.000 1.264 224 Q HN 0.524 nan 8.270 nan 0.000 0.448 225 T N -0.570 114.039 114.554 0.092 0.000 2.955 225 T HA 0.195 4.545 4.350 0.000 0.000 0.251 225 T C 0.426 175.158 174.700 0.053 0.000 1.002 225 T CA -0.113 62.037 62.100 0.083 0.000 0.970 225 T CB 0.320 69.222 68.868 0.058 0.000 1.091 225 T HN 0.515 nan 8.240 nan 0.000 0.495 226 Q N 1.683 121.506 119.800 0.039 0.000 2.373 226 Q HA 0.189 4.529 4.340 0.000 0.000 0.255 226 Q C -0.315 175.684 176.000 -0.003 0.000 0.980 226 Q CA 0.015 55.828 55.803 0.017 0.000 0.882 226 Q CB 0.371 29.117 28.738 0.015 0.000 1.249 226 Q HN 0.311 nan 8.270 nan 0.000 0.438 227 D N 0.492 120.880 120.400 -0.020 0.000 2.945 227 D HA -0.152 4.488 4.640 0.000 0.000 0.225 227 D C -0.231 176.017 176.300 -0.087 0.000 1.158 227 D CA 1.567 55.534 54.000 -0.055 0.000 0.805 227 D CB -1.386 39.372 40.800 -0.070 0.000 1.098 227 D HN 0.721 nan 8.370 nan 0.000 0.426 228 T N -2.675 111.857 114.554 -0.038 0.000 2.926 228 T HA 0.671 5.021 4.350 0.000 0.000 0.289 228 T C -0.522 174.208 174.700 0.049 0.000 1.054 228 T CA -0.814 61.276 62.100 -0.016 0.000 1.015 228 T CB 3.603 72.512 68.868 0.068 0.000 1.167 228 T HN 0.150 nan 8.240 nan 0.000 0.526 229 E N 0.342 120.614 120.200 0.120 0.000 2.304 229 E HA 0.562 4.912 4.350 0.000 0.000 0.277 229 E C -2.173 174.484 176.600 0.094 0.000 0.898 229 E CA -0.954 55.508 56.400 0.104 0.000 0.764 229 E CB 1.990 31.779 29.700 0.148 0.000 1.216 229 E HN 0.596 nan 8.360 nan 0.000 0.419 230 L N 5.844 127.033 121.223 -0.057 0.000 2.372 230 L HA 0.469 4.809 4.340 0.000 0.000 0.274 230 L C -1.060 175.598 176.870 -0.352 0.000 0.988 230 L CA -0.763 53.977 54.840 -0.167 0.000 0.833 230 L CB 1.620 43.638 42.059 -0.068 0.000 1.236 230 L HN 0.473 nan 8.230 nan 0.000 0.410 231 V N 1.370 120.882 119.914 -0.671 0.000 2.904 231 V HA 0.573 4.693 4.120 0.000 0.000 0.305 231 V C 0.314 176.190 176.094 -0.363 0.000 1.067 231 V CA -0.781 61.145 62.300 -0.623 0.000 1.044 231 V CB 1.069 32.290 31.823 -1.003 0.000 1.050 231 V HN 0.719 nan 8.190 nan 0.000 0.475 232 E N 1.583 121.638 120.200 -0.241 0.000 2.392 232 E HA 0.184 4.534 4.350 0.000 0.000 0.264 232 E C 0.253 176.792 176.600 -0.102 0.000 1.024 232 E CA 0.080 56.395 56.400 -0.141 0.000 0.903 232 E CB 0.858 30.497 29.700 -0.102 0.000 0.963 232 E HN 0.869 nan 8.360 nan 0.000 0.432 233 T N 3.898 118.427 114.554 -0.041 0.000 2.934 233 T HA 0.108 4.458 4.350 0.000 0.000 0.306 233 T C 0.638 175.377 174.700 0.065 0.000 1.042 233 T CA 0.246 62.374 62.100 0.047 0.000 1.145 233 T CB 0.190 69.095 68.868 0.062 0.000 0.982 233 T HN 0.365 nan 8.240 nan 0.000 0.544 234 R N 2.952 123.532 120.500 0.132 0.000 2.795 234 R HA 0.581 4.921 4.340 0.000 0.000 0.275 234 R C -3.299 173.135 176.300 0.225 0.000 0.981 234 R CA -2.486 53.705 56.100 0.150 0.000 0.917 234 R CB 1.492 31.842 30.300 0.083 0.000 1.202 234 R HN 0.280 nan 8.270 nan 0.000 0.469 235 P HA 0.098 nan 4.420 nan 0.000 0.280 235 P C -0.037 177.202 177.300 -0.102 0.000 1.244 235 P CA -0.154 62.913 63.100 -0.054 0.000 0.784 235 P CB 1.714 33.391 31.700 -0.038 0.000 0.913 236 A N 3.153 125.847 122.820 -0.210 0.000 2.016 236 A HA 0.260 4.580 4.320 0.000 0.000 0.217 236 A C 1.682 179.206 177.584 -0.099 0.000 1.162 236 A CA 1.594 53.561 52.037 -0.115 0.000 0.662 236 A CB -1.239 17.682 19.000 -0.132 0.000 0.812 236 A HN 0.696 nan 8.150 nan 0.000 0.450 237 G N -0.256 108.458 108.800 -0.144 0.000 2.218 237 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 237 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 237 G C 0.267 175.108 174.900 -0.098 0.000 0.994 237 G CA 0.739 45.780 45.100 -0.098 0.000 0.637 237 G HN 0.822 nan 8.290 nan 0.000 0.505 238 D N -0.192 120.137 120.400 -0.119 0.000 2.501 238 D HA 0.464 5.104 4.640 0.000 0.000 0.226 238 D C 1.643 177.876 176.300 -0.111 0.000 1.198 238 D CA 0.467 54.411 54.000 -0.094 0.000 0.830 238 D CB -0.191 40.566 40.800 -0.072 0.000 1.014 238 D HN 1.542 nan 8.370 nan 0.000 0.496 239 G N 0.005 108.705 108.800 -0.166 0.000 2.234 239 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 239 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 239 G C 0.566 175.300 174.900 -0.277 0.000 0.997 239 G CA 0.371 45.376 45.100 -0.159 0.000 0.623 239 G HN 0.810 nan 8.290 nan 0.000 0.514 240 T N -1.274 113.073 114.554 -0.344 0.000 2.910 240 T HA 0.807 5.157 4.350 0.000 0.000 0.279 240 T C -0.059 174.143 174.700 -0.830 0.000 0.989 240 T CA -0.665 61.203 62.100 -0.388 0.000 0.968 240 T CB 2.027 70.802 68.868 -0.155 0.000 1.135 240 T HN 0.425 nan 8.240 nan 0.000 0.562 241 F N -0.442 119.255 119.950 -0.422 0.000 2.618 241 F HA 0.640 5.167 4.527 0.000 0.000 0.332 241 F C 0.362 175.668 175.800 -0.823 0.000 1.061 241 F CA -1.041 56.605 58.000 -0.589 0.000 0.974 241 F CB 2.212 40.847 39.000 -0.607 0.000 1.310 241 F HN 0.556 nan 8.300 nan 0.000 0.491 242 Q N 0.834 120.539 119.800 -0.159 0.000 2.421 242 Q HA 0.643 4.983 4.340 0.000 0.000 0.280 242 Q C -1.463 174.722 176.000 0.308 0.000 1.085 242 Q CA -1.292 54.583 55.803 0.120 0.000 0.807 242 Q CB 3.847 32.716 28.738 0.218 0.000 1.405 242 Q HN 0.539 nan 8.270 nan 0.000 0.419 243 K N 1.342 121.999 120.400 0.428 0.000 2.587 243 K HA 0.511 4.831 4.320 0.000 0.000 0.276 243 K C -2.045 174.675 176.600 0.201 0.000 0.956 243 K CA -0.601 55.816 56.287 0.217 0.000 0.857 243 K CB 1.995 34.633 32.500 0.231 0.000 1.431 243 K HN 0.770 nan 8.250 nan 0.000 0.420 244 W N 0.653 121.878 121.300 -0.124 0.000 3.137 244 W HA 0.796 5.456 4.660 -0.000 0.000 0.324 244 W C -2.069 174.325 176.519 -0.208 0.000 1.253 244 W CA -1.029 56.124 57.345 -0.320 0.000 1.183 244 W CB 1.216 30.142 29.460 -0.890 0.000 1.424 244 W HN 0.697 nan 8.180 nan 0.000 0.566 245 A N 1.340 124.378 122.820 0.364 0.000 2.422 245 A HA 0.906 5.226 4.320 0.000 0.000 0.302 245 A C -1.391 176.621 177.584 0.712 0.000 1.041 245 A CA -0.433 51.865 52.037 0.436 0.000 0.708 245 A CB 1.435 20.536 19.000 0.168 0.000 1.257 245 A HN 1.386 nan 8.150 nan 0.000 0.414 246 A N 0.725 123.958 122.820 0.688 0.000 2.413 246 A HA 0.877 5.197 4.320 0.000 0.000 0.307 246 A C -1.120 176.446 177.584 -0.030 0.000 1.087 246 A CA -0.638 51.609 52.037 0.350 0.000 0.750 246 A CB 1.719 20.794 19.000 0.125 0.000 1.296 246 A HN 2.116 nan 8.150 nan 0.000 0.423 247 V N 1.740 121.363 119.914 -0.486 0.000 2.888 247 V HA 0.604 4.724 4.120 0.000 0.000 0.309 247 V C -1.157 174.602 176.094 -0.558 0.000 1.114 247 V CA -0.480 61.407 62.300 -0.689 0.000 0.940 247 V CB 2.169 33.197 31.823 -1.325 0.000 1.021 247 V HN 0.839 nan 8.190 nan 0.000 0.426 248 V N 6.787 126.459 119.914 -0.404 0.000 2.407 248 V HA 0.643 4.763 4.120 0.000 0.000 0.278 248 V C 0.038 175.893 176.094 -0.399 0.000 1.037 248 V CA 0.168 62.264 62.300 -0.339 0.000 0.900 248 V CB 1.447 33.148 31.823 -0.204 0.000 0.983 248 V HN 0.957 nan 8.190 nan 0.000 0.459 249 V N 3.767 123.423 119.914 -0.431 0.000 3.102 249 V HA 0.776 4.896 4.120 0.000 0.000 0.312 249 V C -2.965 173.012 176.094 -0.196 0.000 1.135 249 V CA -2.933 59.114 62.300 -0.420 0.000 1.022 249 V CB 2.315 33.648 31.823 -0.817 0.000 1.056 249 V HN 0.639 nan 8.190 nan 0.000 0.436 250 P HA 0.315 nan 4.420 nan 0.000 0.276 250 P C -0.272 177.036 177.300 0.014 0.000 1.235 250 P CA 0.254 63.354 63.100 0.001 0.000 0.772 250 P CB 0.717 32.446 31.700 0.049 0.000 0.871 251 S N 2.544 118.260 115.700 0.027 0.000 2.544 251 S HA 0.307 4.777 4.470 0.000 0.000 0.290 251 S C 1.566 176.209 174.600 0.071 0.000 1.276 251 S CA 1.197 59.425 58.200 0.047 0.000 1.075 251 S CB -0.584 62.638 63.200 0.037 0.000 0.849 251 S HN 0.896 nan 8.310 nan 0.000 0.494 252 G N 2.810 111.662 108.800 0.087 0.000 2.213 252 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 252 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 252 G C 0.468 175.437 174.900 0.114 0.000 0.992 252 G CA -0.212 44.944 45.100 0.093 0.000 0.632 252 G HN 0.581 nan 8.290 nan 0.000 0.511 253 Q N 0.082 119.960 119.800 0.130 0.000 2.198 253 Q HA 0.303 4.643 4.340 0.000 0.000 0.209 253 Q C 1.717 177.881 176.000 0.274 0.000 0.848 253 Q CA 0.533 56.444 55.803 0.181 0.000 0.974 253 Q CB 0.539 29.394 28.738 0.195 0.000 1.115 253 Q HN 0.644 nan 8.270 nan 0.000 0.494 254 E N 1.230 121.563 120.200 0.221 0.000 2.147 254 E HA -0.233 4.117 4.350 0.000 0.000 0.199 254 E C 1.652 178.487 176.600 0.392 0.000 1.005 254 E CA 1.207 57.762 56.400 0.258 0.000 0.810 254 E CB -0.023 29.813 29.700 0.227 0.000 0.736 254 E HN 0.343 nan 8.360 nan 0.000 0.460 255 Q N 0.051 120.039 119.800 0.313 0.000 2.439 255 Q HA -0.109 4.231 4.340 0.000 0.000 0.211 255 Q C 1.610 177.736 176.000 0.210 0.000 0.978 255 Q CA 0.752 56.707 55.803 0.253 0.000 0.897 255 Q CB 0.095 28.933 28.738 0.167 0.000 0.956 255 Q HN 0.195 nan 8.270 nan 0.000 0.483 256 R N -1.130 119.492 120.500 0.204 0.000 2.193 256 R HA -0.036 4.304 4.340 0.000 0.000 0.213 256 R C -0.197 176.035 176.300 -0.113 0.000 1.055 256 R CA 0.370 56.465 56.100 -0.008 0.000 0.995 256 R CB 0.271 30.463 30.300 -0.179 0.000 0.893 256 R HN 0.132 nan 8.270 nan 0.000 0.459 257 Y N 0.507 120.902 120.300 0.158 0.000 2.323 257 Y HA 0.221 4.771 4.550 0.000 0.000 0.331 257 Y C 0.564 176.671 175.900 0.345 0.000 1.092 257 Y CA -0.808 57.437 58.100 0.242 0.000 1.150 257 Y CB 1.517 40.064 38.460 0.146 0.000 1.200 257 Y HN -0.118 nan 8.280 nan 0.000 0.472 258 T N -0.744 114.104 114.554 0.490 0.000 2.876 258 T HA 0.464 4.814 4.350 0.000 0.000 0.289 258 T C -0.973 173.742 174.700 0.026 0.000 1.014 258 T CA -0.871 61.364 62.100 0.224 0.000 0.986 258 T CB 1.155 70.058 68.868 0.059 0.000 1.021 258 T HN 0.794 nan 8.240 nan 0.000 0.458 259 c N 4.492 122.867 118.600 -0.374 0.000 2.319 259 c HA 0.572 5.142 4.570 0.000 0.000 0.335 259 c C -0.304 173.383 174.090 -0.672 0.000 1.274 259 c CA -0.402 55.481 56.329 -0.743 0.000 1.806 259 c CB -0.895 41.079 42.510 -0.892 0.000 2.329 259 c HN 0.986 nan 8.230 nan 0.000 0.524 260 H N 4.623 123.546 119.070 -0.245 0.000 2.481 260 H HA 0.478 5.034 4.556 0.000 0.000 0.333 260 H C -0.728 174.511 175.328 -0.147 0.000 1.066 260 H CA -0.292 55.674 56.048 -0.136 0.000 1.209 260 H CB 1.675 31.389 29.762 -0.080 0.000 1.445 260 H HN 0.512 nan 8.280 nan 0.000 0.488 261 V N 4.385 124.271 119.914 -0.048 0.000 2.409 261 V HA 0.210 4.330 4.120 0.000 0.000 0.291 261 V C -0.126 175.950 176.094 -0.029 0.000 1.020 261 V CA -0.772 61.487 62.300 -0.068 0.000 0.848 261 V CB 1.661 33.428 31.823 -0.093 0.000 0.990 261 V HN 0.716 nan 8.190 nan 0.000 0.430 262 Q N 3.237 123.015 119.800 -0.036 0.000 2.316 262 Q HA 0.711 5.051 4.340 0.000 0.000 0.264 262 Q C -1.121 174.879 176.000 -0.000 0.000 0.987 262 Q CA -0.636 55.157 55.803 -0.017 0.000 0.852 262 Q CB 2.524 31.243 28.738 -0.032 0.000 1.287 262 Q HN 0.865 nan 8.270 nan 0.000 0.448 263 H N -0.190 118.820 119.070 -0.100 0.000 3.085 263 H HA 0.040 4.596 4.556 0.000 0.000 0.356 263 H C -0.050 175.248 175.328 -0.051 0.000 1.178 263 H CA -0.398 55.584 56.048 -0.110 0.000 1.214 263 H CB 1.319 30.989 29.762 -0.153 0.000 1.881 263 H HN 0.748 nan 8.280 nan 0.000 0.538 264 E N 1.984 121.915 120.200 -0.449 0.000 2.333 264 E HA -0.061 4.289 4.350 0.000 0.000 0.198 264 E C 1.274 177.863 176.600 -0.018 0.000 1.007 264 E CA 1.103 57.381 56.400 -0.204 0.000 0.845 264 E CB 0.030 29.590 29.700 -0.234 0.000 0.766 264 E HN 0.621 nan 8.360 nan 0.000 0.507 265 G N 0.977 109.887 108.800 0.182 0.000 2.920 265 G HA2 0.128 4.088 3.960 0.000 0.000 0.208 265 G HA3 0.128 4.088 3.960 0.000 0.000 0.208 265 G C 0.279 175.295 174.900 0.193 0.000 1.159 265 G CA -0.214 45.056 45.100 0.283 0.000 0.784 265 G HN 0.092 nan 8.290 nan 0.000 0.535 266 L N 0.172 121.484 121.223 0.148 0.000 2.305 266 L HA 0.327 4.667 4.340 0.000 0.000 0.284 266 L C -1.477 175.427 176.870 0.056 0.000 1.013 266 L CA -1.921 52.975 54.840 0.092 0.000 0.819 266 L CB 2.368 44.477 42.059 0.082 0.000 1.227 266 L HN -0.130 nan 8.230 nan 0.000 0.417 267 P HA -0.152 nan 4.420 nan 0.000 0.216 267 P C -0.540 176.775 177.300 0.026 0.000 1.153 267 P CA 1.347 64.468 63.100 0.035 0.000 0.858 267 P CB 0.148 31.868 31.700 0.033 0.000 0.789 268 K N -2.014 118.403 120.400 0.028 0.000 2.508 268 K HA 0.432 4.752 4.320 0.000 0.000 0.260 268 K C -3.032 173.584 176.600 0.027 0.000 0.949 268 K CA -2.241 54.059 56.287 0.023 0.000 0.834 268 K CB 1.496 34.009 32.500 0.022 0.000 1.365 268 K HN -0.275 nan 8.250 nan 0.000 0.437 269 P HA -0.027 nan 4.420 nan 0.000 0.266 269 P C -0.550 176.769 177.300 0.031 0.000 1.193 269 P CA -0.044 63.074 63.100 0.031 0.000 0.770 269 P CB 0.575 32.299 31.700 0.040 0.000 0.836 270 L N 1.978 123.209 121.223 0.014 0.000 2.357 270 L HA 0.380 4.720 4.340 0.000 0.000 0.273 270 L C 0.724 177.568 176.870 -0.043 0.000 1.080 270 L CA -0.182 54.655 54.840 -0.006 0.000 0.803 270 L CB 1.226 43.276 42.059 -0.015 0.000 1.174 270 L HN 0.354 nan 8.230 nan 0.000 0.443 271 T N 3.603 118.119 114.554 -0.063 0.000 2.847 271 T HA 0.589 4.939 4.350 0.000 0.000 0.291 271 T C -0.568 174.058 174.700 -0.124 0.000 0.998 271 T CA -0.437 61.562 62.100 -0.169 0.000 0.967 271 T CB 1.234 70.047 68.868 -0.092 0.000 0.954 271 T HN 0.117 nan 8.240 nan 0.000 0.441 272 L N 2.919 124.044 121.223 -0.163 0.000 2.334 272 L HA 0.732 5.072 4.340 0.000 0.000 0.273 272 L C 0.229 177.107 176.870 0.013 0.000 1.013 272 L CA -0.611 54.200 54.840 -0.049 0.000 0.816 272 L CB 1.646 43.691 42.059 -0.024 0.000 1.278 272 L HN 0.417 nan 8.230 nan 0.000 0.431 273 R N 1.295 121.855 120.500 0.100 0.000 2.698 273 R HA 0.287 4.627 4.340 0.000 0.000 0.275 273 R C -1.709 174.743 176.300 0.252 0.000 1.001 273 R CA -0.700 55.517 56.100 0.194 0.000 0.896 273 R CB 1.820 32.201 30.300 0.135 0.000 1.218 273 R HN 0.734 nan 8.270 nan 0.000 0.462 274 W N 5.715 127.101 121.300 0.144 0.000 2.272 274 W HA 0.128 4.788 4.660 0.000 0.000 0.318 274 W C 0.064 176.626 176.519 0.072 0.000 1.255 274 W CA -0.120 57.294 57.345 0.115 0.000 1.200 274 W CB 0.808 30.355 29.460 0.144 0.000 1.170 274 W HN 0.769 nan 8.180 nan 0.000 0.549 275 E N 0.000 119.722 120.200 -0.797 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.042 56.400 -0.597 0.000 0.976 275 E CB 0.000 29.243 29.700 -0.761 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440