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 2ak4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.642 174.900 -0.430 0.000 0.946 1 G CA 0.000 44.934 45.100 -0.277 0.000 0.502 2 S N 1.583 117.111 115.700 -0.286 0.000 2.439 2 S HA 0.565 5.032 4.470 -0.005 0.000 0.282 2 S C -0.305 174.170 174.600 -0.209 0.000 1.170 2 S CA -0.560 57.520 58.200 -0.201 0.000 1.054 2 S CB 0.395 63.549 63.200 -0.077 0.000 0.956 2 S HN 0.507 nan 8.310 nan 0.000 0.490 3 H N 2.302 121.395 119.070 0.038 0.000 2.511 3 H HA 0.593 5.145 4.556 -0.007 0.000 0.346 3 H C 0.461 175.834 175.328 0.074 0.000 1.128 3 H CA -0.095 55.986 56.048 0.056 0.000 1.342 3 H CB 1.569 31.360 29.762 0.048 0.000 1.470 3 H HN 0.882 nan 8.280 nan 0.000 0.546 4 S N 2.197 118.034 115.700 0.230 0.000 2.564 4 S HA 0.551 5.018 4.470 -0.005 0.000 0.274 4 S C -0.574 174.163 174.600 0.229 0.000 1.124 4 S CA -1.063 57.251 58.200 0.190 0.000 0.869 4 S CB 2.642 65.921 63.200 0.132 0.000 1.105 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 2.264 122.004 119.600 0.233 0.000 2.393 5 M HA 0.632 5.109 4.480 -0.005 0.000 0.316 5 M C -1.466 174.970 176.300 0.225 0.000 1.087 5 M CA -0.409 55.065 55.300 0.290 0.000 0.937 5 M CB 1.480 34.299 32.600 0.366 0.000 1.668 5 M HN 0.756 nan 8.290 nan 0.000 0.438 6 R N 3.554 124.157 120.500 0.172 0.000 2.621 6 R HA 0.435 4.772 4.340 -0.005 0.000 0.284 6 R C -2.095 174.073 176.300 -0.221 0.000 0.998 6 R CA -0.558 55.504 56.100 -0.063 0.000 0.895 6 R CB 1.937 32.174 30.300 -0.106 0.000 1.195 6 R HN 0.708 nan 8.270 nan 0.000 0.450 7 Y N 1.412 121.402 120.300 -0.517 0.000 2.409 7 Y HA 0.491 5.040 4.550 -0.002 0.000 0.339 7 Y C -0.219 175.288 175.900 -0.655 0.000 1.033 7 Y CA -0.550 57.293 58.100 -0.428 0.000 1.094 7 Y CB 1.552 39.689 38.460 -0.538 0.000 1.210 7 Y HN 0.364 nan 8.280 nan 0.000 0.456 8 F N 2.990 123.012 119.950 0.119 0.000 2.460 8 F HA 0.398 4.945 4.527 0.033 0.000 0.341 8 F C -1.107 174.846 175.800 0.254 0.000 1.130 8 F CA -1.195 56.868 58.000 0.106 0.000 0.962 8 F CB 0.690 39.738 39.000 0.080 0.000 1.171 8 F HN 0.286 nan 8.300 nan 0.000 0.436 9 Y N 1.263 121.623 120.300 0.100 0.000 2.342 9 Y HA 0.556 5.100 4.550 -0.010 0.000 0.334 9 Y C 0.302 176.096 175.900 -0.176 0.000 1.067 9 Y CA -1.784 56.223 58.100 -0.155 0.000 1.128 9 Y CB 1.871 40.309 38.460 -0.036 0.000 1.200 9 Y HN 0.374 nan 8.280 nan 0.000 0.464 10 T N 2.762 117.183 114.554 -0.220 0.000 2.840 10 T HA 0.718 5.065 4.350 -0.005 0.000 0.287 10 T C -0.664 173.901 174.700 -0.226 0.000 0.991 10 T CA -0.680 61.333 62.100 -0.145 0.000 0.964 10 T CB 1.036 69.852 68.868 -0.086 0.000 0.954 10 T HN 0.668 nan 8.240 nan 0.000 0.438 11 A N 4.341 127.110 122.820 -0.084 0.000 2.291 11 A HA 0.833 5.150 4.320 -0.005 0.000 0.311 11 A C -0.470 177.173 177.584 0.098 0.000 1.224 11 A CA -0.734 51.329 52.037 0.044 0.000 0.821 11 A CB 0.831 19.902 19.000 0.118 0.000 1.172 11 A HN 0.864 nan 8.150 nan 0.000 0.494 12 M N 3.533 123.183 119.600 0.083 0.000 2.259 12 M HA 0.484 4.960 4.480 -0.005 0.000 0.304 12 M C -0.203 176.144 176.300 0.078 0.000 1.019 12 M CA -0.330 55.009 55.300 0.065 0.000 0.922 12 M CB 1.833 34.442 32.600 0.015 0.000 1.600 12 M HN 0.774 nan 8.290 nan 0.000 0.433 13 S N 5.229 120.982 115.700 0.089 0.000 2.585 13 S HA 0.745 5.212 4.470 -0.005 0.000 0.277 13 S C -0.718 173.903 174.600 0.036 0.000 1.241 13 S CA -0.906 57.343 58.200 0.082 0.000 1.041 13 S CB 1.187 64.462 63.200 0.126 0.000 0.987 13 S HN 0.860 nan 8.310 nan 0.000 0.512 14 R N 1.333 121.851 120.500 0.028 0.000 2.599 14 R HA 0.476 4.813 4.340 -0.005 0.000 0.295 14 R C -2.441 173.864 176.300 0.009 0.000 0.963 14 R CA -2.138 53.965 56.100 0.004 0.000 0.883 14 R CB 0.718 31.017 30.300 -0.002 0.000 1.171 14 R HN 0.394 nan 8.270 nan 0.000 0.450 15 P HA -0.100 nan 4.420 nan 0.000 0.219 15 P C 0.711 178.013 177.300 0.003 0.000 1.150 15 P CA 0.867 63.969 63.100 0.002 0.000 0.814 15 P CB 0.101 31.793 31.700 -0.013 0.000 0.787 16 G N 0.330 109.129 108.800 -0.002 0.000 2.653 16 G HA2 0.119 4.076 3.960 -0.005 0.000 0.265 16 G HA3 0.119 4.076 3.960 -0.005 0.000 0.265 16 G C -0.285 174.618 174.900 0.004 0.000 1.237 16 G CA -0.635 44.464 45.100 -0.001 0.000 0.946 16 G HN 0.138 nan 8.290 nan 0.000 0.522 17 R N -0.364 120.137 120.500 0.003 0.000 2.570 17 R HA 0.465 4.801 4.340 -0.005 0.000 0.277 17 R C 0.338 176.642 176.300 0.006 0.000 1.039 17 R CA 1.153 57.256 56.100 0.005 0.000 1.065 17 R CB -0.143 30.159 30.300 0.002 0.000 0.964 17 R HN 1.198 nan 8.270 nan 0.000 0.428 18 G N 2.795 111.602 108.800 0.010 0.000 2.348 18 G HA2 -0.079 3.877 3.960 -0.005 0.000 0.606 18 G HA3 -0.079 3.877 3.960 -0.005 0.000 0.606 18 G C -1.454 173.459 174.900 0.022 0.000 1.466 18 G CA -0.960 44.148 45.100 0.013 0.000 0.950 18 G HN 0.489 nan 8.290 nan 0.000 0.657 19 E N 0.630 120.847 120.200 0.027 0.000 2.373 19 E HA 0.433 4.780 4.350 -0.005 0.000 0.263 19 E C -1.935 174.697 176.600 0.052 0.000 1.073 19 E CA -1.324 55.100 56.400 0.041 0.000 0.894 19 E CB 0.548 30.274 29.700 0.043 0.000 1.008 19 E HN 0.290 nan 8.360 nan 0.000 0.420 20 P HA 0.002 nan 4.420 nan 0.000 0.265 20 P C -0.166 177.198 177.300 0.105 0.000 1.187 20 P CA 0.334 63.489 63.100 0.091 0.000 0.766 20 P CB 0.483 32.255 31.700 0.121 0.000 0.820 21 R N 3.037 123.593 120.500 0.093 0.000 2.312 21 R HA 0.438 4.775 4.340 -0.005 0.000 0.311 21 R C -1.337 175.049 176.300 0.142 0.000 1.004 21 R CA -0.599 55.555 56.100 0.091 0.000 0.902 21 R CB 0.270 30.587 30.300 0.027 0.000 1.073 21 R HN 0.395 nan 8.270 nan 0.000 0.457 22 F N 5.978 125.933 119.950 0.008 0.000 2.467 22 F HA 0.518 5.048 4.527 0.004 0.000 0.336 22 F C -1.061 174.728 175.800 -0.017 0.000 1.123 22 F CA -0.725 57.266 58.000 -0.016 0.000 0.964 22 F CB 0.968 39.983 39.000 0.025 0.000 1.136 22 F HN 0.356 nan 8.300 nan 0.000 0.447 23 I N 5.662 125.816 120.570 -0.692 0.000 2.498 23 I HA 0.673 4.840 4.170 -0.005 0.000 0.290 23 I C -0.799 174.844 176.117 -0.791 0.000 1.032 23 I CA -0.898 60.083 61.300 -0.532 0.000 1.073 23 I CB 1.902 39.733 38.000 -0.281 0.000 1.251 23 I HN 0.744 nan 8.210 nan 0.000 0.426 24 A N 6.093 128.575 122.820 -0.563 0.000 2.371 24 A HA 0.884 5.201 4.320 -0.005 0.000 0.311 24 A C -0.864 176.631 177.584 -0.148 0.000 1.068 24 A CA -0.586 51.217 52.037 -0.391 0.000 0.744 24 A CB 1.784 20.318 19.000 -0.776 0.000 1.239 24 A HN 0.608 nan 8.150 nan 0.000 0.435 25 V N -0.282 119.681 119.914 0.083 0.000 2.789 25 V HA 0.972 5.088 4.120 -0.005 0.000 0.311 25 V C 0.049 176.184 176.094 0.069 0.000 1.073 25 V CA -0.067 62.249 62.300 0.025 0.000 0.921 25 V CB 1.455 33.287 31.823 0.015 0.000 1.009 25 V HN 1.478 nan 8.190 nan 0.000 0.426 26 G N 2.465 111.051 108.800 -0.357 0.000 2.416 26 G HA2 0.700 4.656 3.960 -0.005 0.000 0.329 26 G HA3 0.700 4.656 3.960 -0.005 0.000 0.329 26 G C -1.879 172.713 174.900 -0.514 0.000 1.173 26 G CA -0.651 43.978 45.100 -0.785 0.000 0.929 26 G HN 0.705 nan 8.290 nan 0.000 0.475 27 Y N 0.365 120.694 120.300 0.048 0.000 2.462 27 Y HA 0.488 5.028 4.550 -0.017 0.000 0.346 27 Y C -0.110 176.093 175.900 0.504 0.000 0.976 27 Y CA -0.769 57.557 58.100 0.376 0.000 1.044 27 Y CB 2.894 41.547 38.460 0.322 0.000 1.230 27 Y HN 0.350 nan 8.280 nan 0.000 0.455 28 V N 4.636 124.942 119.914 0.652 0.000 2.357 28 V HA 0.259 4.376 4.120 -0.005 0.000 0.284 28 V C -0.155 176.206 176.094 0.444 0.000 1.018 28 V CA -0.724 61.831 62.300 0.426 0.000 0.841 28 V CB 0.677 32.637 31.823 0.227 0.000 0.991 28 V HN 0.985 nan 8.190 nan 0.000 0.437 29 D N 3.453 124.073 120.400 0.366 0.000 3.771 29 D HA -0.248 4.389 4.640 -0.005 0.000 0.145 29 D C 0.529 177.035 176.300 0.342 0.000 0.892 29 D CA 1.793 55.974 54.000 0.301 0.000 1.080 29 D CB -0.285 40.705 40.800 0.316 0.000 0.498 29 D HN 0.670 nan 8.370 nan 0.000 0.499 30 D N 0.723 121.329 120.400 0.344 0.000 2.325 30 D HA 0.105 4.742 4.640 -0.005 0.000 0.225 30 D C -0.167 176.573 176.300 0.733 0.000 1.096 30 D CA 0.513 54.762 54.000 0.415 0.000 0.844 30 D CB 0.148 41.034 40.800 0.144 0.000 0.925 30 D HN 0.085 nan 8.370 nan 0.000 0.513 31 T N 1.035 116.025 114.554 0.726 0.000 2.756 31 T HA 0.161 4.508 4.350 -0.005 0.000 0.290 31 T C 0.116 175.023 174.700 0.346 0.000 0.985 31 T CA -0.536 61.901 62.100 0.562 0.000 0.955 31 T CB 2.228 71.421 68.868 0.541 0.000 0.930 31 T HN -0.052 nan 8.240 nan 0.000 0.451 32 Q N 2.568 122.326 119.800 -0.071 0.000 2.313 32 Q HA 0.256 4.593 4.340 -0.005 0.000 0.266 32 Q C -0.153 175.754 176.000 -0.154 0.000 0.989 32 Q CA -0.110 55.357 55.803 -0.560 0.000 0.890 32 Q CB 0.318 28.617 28.738 -0.732 0.000 1.200 32 Q HN 0.845 nan 8.270 nan 0.000 0.396 33 F N 2.224 121.996 119.950 -0.296 0.000 2.784 33 F HA 0.497 5.021 4.527 -0.005 0.000 0.323 33 F C -0.640 175.046 175.800 -0.190 0.000 1.085 33 F CA -0.458 57.339 58.000 -0.339 0.000 1.196 33 F CB 0.703 39.409 39.000 -0.489 0.000 1.053 33 F HN 0.243 nan 8.300 nan 0.000 0.578 34 V N 1.808 121.333 119.914 -0.648 0.000 3.077 34 V HA 0.696 4.813 4.120 -0.005 0.000 0.299 34 V C -1.562 174.389 176.094 -0.239 0.000 1.276 34 V CA -0.850 61.252 62.300 -0.329 0.000 0.993 34 V CB 2.555 34.202 31.823 -0.293 0.000 1.076 34 V HN 0.537 nan 8.190 nan 0.000 0.434 35 R N 4.026 124.486 120.500 -0.067 0.000 2.707 35 R HA 0.803 5.140 4.340 -0.005 0.000 0.272 35 R C -2.148 174.158 176.300 0.011 0.000 1.011 35 R CA -0.638 55.413 56.100 -0.082 0.000 0.893 35 R CB 1.983 32.210 30.300 -0.122 0.000 1.233 35 R HN 0.617 nan 8.270 nan 0.000 0.464 36 F N 1.475 121.259 119.950 -0.277 0.000 2.581 36 F HA 0.488 5.010 4.527 -0.008 0.000 0.311 36 F C -1.743 173.930 175.800 -0.211 0.000 1.113 36 F CA -0.595 57.260 58.000 -0.243 0.000 0.935 36 F CB 2.442 41.167 39.000 -0.459 0.000 1.232 36 F HN 0.740 nan 8.300 nan 0.000 0.445 37 D N 2.524 122.474 120.400 -0.751 0.000 2.788 37 D HA 0.199 4.836 4.640 -0.005 0.000 0.247 37 D C 0.222 176.133 176.300 -0.648 0.000 1.236 37 D CA -0.134 53.565 54.000 -0.502 0.000 0.898 37 D CB 2.161 42.781 40.800 -0.299 0.000 1.401 37 D HN 0.503 nan 8.370 nan 0.000 0.549 38 S N 2.218 117.734 115.700 -0.306 0.000 2.555 38 S HA -0.075 4.392 4.470 -0.005 0.000 0.230 38 S C 0.963 175.502 174.600 -0.100 0.000 0.978 38 S CA 0.422 58.545 58.200 -0.129 0.000 0.934 38 S CB 0.183 63.490 63.200 0.178 0.000 0.766 38 S HN 0.349 nan 8.310 nan 0.000 0.533 39 D N 2.222 122.549 120.400 -0.122 0.000 2.289 39 D HA 0.329 4.966 4.640 -0.005 0.000 0.207 39 D C 1.034 177.277 176.300 -0.095 0.000 0.966 39 D CA 0.614 54.564 54.000 -0.083 0.000 0.868 39 D CB -0.262 40.494 40.800 -0.074 0.000 0.943 39 D HN 0.595 nan 8.370 nan 0.000 0.514 40 A N 0.411 123.146 122.820 -0.141 0.000 2.466 40 A HA 0.378 4.695 4.320 -0.005 0.000 0.238 40 A C 1.680 179.212 177.584 -0.086 0.000 1.074 40 A CA 0.492 52.456 52.037 -0.122 0.000 0.774 40 A CB 0.383 19.287 19.000 -0.160 0.000 1.015 40 A HN 0.155 nan 8.150 nan 0.000 0.498 41 A N 1.456 124.238 122.820 -0.063 0.000 1.892 41 A HA 0.029 4.345 4.320 -0.005 0.000 0.218 41 A C 1.377 178.943 177.584 -0.030 0.000 1.188 41 A CA 2.102 54.115 52.037 -0.040 0.000 0.631 41 A CB -0.701 18.278 19.000 -0.034 0.000 0.822 41 A HN 1.900 nan 8.150 nan 0.000 0.447 42 S N 0.023 115.702 115.700 -0.035 0.000 2.539 42 S HA 0.535 5.002 4.470 -0.005 0.000 0.235 42 S C -2.870 171.714 174.600 -0.027 0.000 1.326 42 S CA -1.518 56.673 58.200 -0.014 0.000 1.183 42 S CB 1.129 64.329 63.200 -0.001 0.000 1.073 42 S HN 0.253 nan 8.310 nan 0.000 0.480 43 P HA 0.383 nan 4.420 nan 0.000 0.266 43 P C -0.444 176.862 177.300 0.010 0.000 1.195 43 P CA -0.184 62.820 63.100 -0.159 0.000 0.768 43 P CB 0.484 32.027 31.700 -0.262 0.000 0.838 44 R N 0.963 121.436 120.500 -0.045 0.000 2.626 44 R HA 0.418 4.755 4.340 -0.005 0.000 0.274 44 R C -0.852 175.598 176.300 0.250 0.000 1.031 44 R CA -0.417 55.780 56.100 0.162 0.000 0.898 44 R CB 0.874 31.203 30.300 0.050 0.000 1.222 44 R HN 0.317 nan 8.270 nan 0.000 0.455 45 T N 3.093 117.934 114.554 0.479 0.000 2.870 45 T HA 0.275 4.622 4.350 -0.005 0.000 0.300 45 T C -0.508 174.326 174.700 0.224 0.000 0.989 45 T CA -0.038 62.374 62.100 0.521 0.000 1.139 45 T CB 0.395 69.686 68.868 0.705 0.000 0.920 45 T HN 0.408 nan 8.240 nan 0.000 0.537 46 E N 3.586 123.856 120.200 0.117 0.000 2.248 46 E HA 0.332 4.679 4.350 -0.005 0.000 0.267 46 E C -2.499 174.043 176.600 -0.097 0.000 0.877 46 E CA -2.429 53.889 56.400 -0.137 0.000 0.759 46 E CB 1.935 31.556 29.700 -0.132 0.000 1.182 46 E HN 0.352 nan 8.360 nan 0.000 0.418 47 P HA 0.112 nan 4.420 nan 0.000 0.271 47 P C -0.244 176.991 177.300 -0.109 0.000 1.216 47 P CA -0.259 62.803 63.100 -0.063 0.000 0.776 47 P CB 1.001 32.611 31.700 -0.150 0.000 0.881 48 R N 0.781 121.211 120.500 -0.117 0.000 2.531 48 R HA 0.483 4.820 4.340 -0.005 0.000 0.316 48 R C 0.206 176.387 176.300 -0.198 0.000 0.955 48 R CA -0.228 55.776 56.100 -0.160 0.000 1.120 48 R CB 0.688 30.878 30.300 -0.184 0.000 1.361 48 R HN 0.549 nan 8.270 nan 0.000 0.534 49 A N 0.981 123.619 122.820 -0.304 0.000 2.475 49 A HA 0.639 4.956 4.320 -0.005 0.000 0.301 49 A C -2.290 174.990 177.584 -0.507 0.000 1.059 49 A CA -1.271 50.482 52.037 -0.473 0.000 0.710 49 A CB 2.000 20.496 19.000 -0.841 0.000 1.288 49 A HN -0.194 nan 8.150 nan 0.000 0.408 50 P HA -0.089 nan 4.420 nan 0.000 0.219 50 P C 1.326 178.576 177.300 -0.083 0.000 1.150 50 P CA 1.244 64.257 63.100 -0.145 0.000 0.814 50 P CB -0.042 31.645 31.700 -0.023 0.000 0.787 51 W N -1.064 120.262 121.300 0.042 0.000 2.595 51 W HA 0.086 4.740 4.660 -0.009 0.000 0.257 51 W C 1.205 177.754 176.519 0.050 0.000 1.267 51 W CA -0.058 57.308 57.345 0.035 0.000 1.300 51 W CB -1.308 28.158 29.460 0.009 0.000 1.120 51 W HN -0.091 nan 8.180 nan 0.000 0.618 52 I N 1.840 122.272 120.570 -0.230 0.000 2.876 52 I HA -0.108 4.059 4.170 -0.005 0.000 0.264 52 I C 2.268 178.493 176.117 0.181 0.000 1.204 52 I CA 1.172 62.441 61.300 -0.052 0.000 1.485 52 I CB -0.296 37.585 38.000 -0.198 0.000 1.103 52 I HN -0.110 nan 8.210 nan 0.000 0.446 53 E N 0.292 120.578 120.200 0.143 0.000 2.265 53 E HA -0.284 4.062 4.350 -0.005 0.000 0.196 53 E C 1.837 178.582 176.600 0.241 0.000 0.996 53 E CA 1.202 57.731 56.400 0.215 0.000 0.832 53 E CB -0.176 29.570 29.700 0.077 0.000 0.756 53 E HN 0.724 nan 8.360 nan 0.000 0.491 54 Q N 1.008 120.918 119.800 0.184 0.000 2.364 54 Q HA -0.038 4.299 4.340 -0.005 0.000 0.207 54 Q C 0.218 176.309 176.000 0.152 0.000 0.970 54 Q CA 0.549 56.446 55.803 0.156 0.000 0.888 54 Q CB -0.042 28.773 28.738 0.129 0.000 0.951 54 Q HN 0.052 nan 8.270 nan 0.000 0.469 55 E N 2.004 122.280 120.200 0.126 0.000 2.384 55 E HA 0.151 4.498 4.350 -0.005 0.000 0.266 55 E C 0.291 177.009 176.600 0.197 0.000 1.012 55 E CA 0.519 56.908 56.400 -0.017 0.000 0.901 55 E CB 0.713 30.039 29.700 -0.623 0.000 0.967 55 E HN 0.363 nan 8.360 nan 0.000 0.435 56 G N 3.290 112.193 108.800 0.171 0.000 2.651 56 G HA2 0.119 4.076 3.960 -0.005 0.000 0.260 56 G HA3 0.119 4.076 3.960 -0.005 0.000 0.260 56 G C -1.307 173.804 174.900 0.352 0.000 1.216 56 G CA -0.894 44.354 45.100 0.248 0.000 0.913 56 G HN 0.309 nan 8.290 nan 0.000 0.535 57 P HA -0.087 nan 4.420 nan 0.000 0.216 57 P C 1.722 179.198 177.300 0.294 0.000 1.150 57 P CA 2.142 65.472 63.100 0.383 0.000 0.843 57 P CB -0.031 31.810 31.700 0.234 0.000 0.787 58 E N -0.121 120.202 120.200 0.205 0.000 2.118 58 E HA -0.259 4.088 4.350 -0.005 0.000 0.195 58 E C 1.967 178.635 176.600 0.113 0.000 0.992 58 E CA 1.463 57.950 56.400 0.144 0.000 0.804 58 E CB -1.894 27.883 29.700 0.128 0.000 0.741 58 E HN 0.405 nan 8.360 nan 0.000 0.458 59 Y N -0.678 119.595 120.300 -0.045 0.000 2.145 59 Y HA -0.160 4.386 4.550 -0.007 0.000 0.286 59 Y C 2.248 177.976 175.900 -0.287 0.000 1.145 59 Y CA 2.245 60.205 58.100 -0.233 0.000 1.148 59 Y CB -0.376 37.852 38.460 -0.386 0.000 0.981 59 Y HN 0.404 nan 8.280 nan 0.000 0.507 60 W N 0.656 122.070 121.300 0.190 0.000 2.381 60 W HA -0.136 4.519 4.660 -0.008 0.000 0.301 60 W C 2.138 178.667 176.519 0.016 0.000 1.205 60 W CA 0.905 58.310 57.345 0.101 0.000 1.285 60 W CB -0.435 29.129 29.460 0.174 0.000 1.133 60 W HN 0.027 nan 8.180 nan 0.000 0.521 61 D N -0.079 120.447 120.400 0.209 0.000 2.123 61 D HA -0.181 4.456 4.640 -0.005 0.000 0.196 61 D C 2.020 178.313 176.300 -0.011 0.000 0.992 61 D CA 1.326 55.389 54.000 0.104 0.000 0.833 61 D CB -0.554 40.300 40.800 0.089 0.000 0.954 61 D HN 0.107 nan 8.370 nan 0.000 0.455 62 R N 0.551 120.995 120.500 -0.094 0.000 2.073 62 R HA -0.089 4.248 4.340 -0.005 0.000 0.234 62 R C 2.013 178.118 176.300 -0.324 0.000 1.134 62 R CA 1.161 57.140 56.100 -0.202 0.000 0.952 62 R CB -0.058 30.101 30.300 -0.236 0.000 0.850 62 R HN 0.162 nan 8.270 nan 0.000 0.433 63 N N -0.561 117.896 118.700 -0.404 0.000 2.043 63 N HA -0.154 4.583 4.740 -0.005 0.000 0.193 63 N C 1.588 176.874 175.510 -0.373 0.000 1.037 63 N CA 2.212 54.976 53.050 -0.477 0.000 0.851 63 N CB -0.253 38.074 38.487 -0.266 0.000 1.027 63 N HN 0.293 nan 8.380 nan 0.000 0.422 64 T N 1.626 116.152 114.554 -0.047 0.000 2.708 64 T HA -0.195 4.152 4.350 -0.005 0.000 0.266 64 T C 1.944 176.578 174.700 -0.111 0.000 1.037 64 T CA 1.149 63.283 62.100 0.058 0.000 1.146 64 T CB -0.314 68.684 68.868 0.217 0.000 0.865 64 T HN 0.386 nan 8.240 nan 0.000 0.435 65 Q N 0.662 120.387 119.800 -0.125 0.000 2.112 65 Q HA -0.161 4.175 4.340 -0.005 0.000 0.206 65 Q C 2.318 178.173 176.000 -0.242 0.000 0.987 65 Q CA 1.638 57.356 55.803 -0.142 0.000 0.858 65 Q CB -0.418 28.248 28.738 -0.120 0.000 0.905 65 Q HN 0.545 nan 8.270 nan 0.000 0.420 66 I N 0.018 120.357 120.570 -0.384 0.000 2.202 66 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 66 I C 1.954 177.769 176.117 -0.503 0.000 1.091 66 I CA 1.001 62.012 61.300 -0.482 0.000 1.368 66 I CB -0.261 37.331 38.000 -0.680 0.000 1.058 66 I HN 0.148 nan 8.210 nan 0.000 0.410 67 F N 1.127 120.765 119.950 -0.520 0.000 2.259 67 F HA -0.095 4.432 4.527 0.000 0.000 0.298 67 F C 2.384 177.698 175.800 -0.811 0.000 1.088 67 F CA 0.999 58.489 58.000 -0.850 0.000 1.358 67 F CB -0.771 37.318 39.000 -1.517 0.000 1.040 67 F HN -0.084 nan 8.300 nan 0.000 0.505 68 K N -0.364 119.829 120.400 -0.345 0.000 2.057 68 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 68 K C 1.976 178.486 176.600 -0.149 0.000 1.049 68 K CA 1.889 58.111 56.287 -0.110 0.000 0.931 68 K CB -0.613 31.887 32.500 0.001 0.000 0.714 68 K HN 0.181 nan 8.250 nan 0.000 0.440 69 T N 1.476 115.921 114.554 -0.183 0.000 2.821 69 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 69 T C 1.600 176.184 174.700 -0.192 0.000 1.046 69 T CA 0.950 62.955 62.100 -0.158 0.000 1.139 69 T CB -0.194 68.585 68.868 -0.149 0.000 0.871 69 T HN 0.216 nan 8.240 nan 0.000 0.454 70 N N 0.843 119.368 118.700 -0.290 0.000 2.166 70 N HA -0.091 4.646 4.740 -0.005 0.000 0.186 70 N C 1.993 177.248 175.510 -0.424 0.000 1.019 70 N CA 1.393 54.241 53.050 -0.337 0.000 0.856 70 N CB -0.366 37.811 38.487 -0.516 0.000 0.993 70 N HN 0.361 nan 8.380 nan 0.000 0.426 71 T N 1.812 116.024 114.554 -0.569 0.000 2.720 71 T HA -0.118 4.229 4.350 -0.005 0.000 0.268 71 T C 1.861 176.531 174.700 -0.049 0.000 1.037 71 T CA 1.067 62.990 62.100 -0.296 0.000 1.144 71 T CB -0.075 68.761 68.868 -0.053 0.000 0.864 71 T HN 0.240 nan 8.240 nan 0.000 0.444 72 Q N 0.598 120.363 119.800 -0.059 0.000 2.123 72 Q HA -0.016 4.320 4.340 -0.005 0.000 0.199 72 Q C 2.633 178.623 176.000 -0.017 0.000 0.966 72 Q CA 1.296 57.088 55.803 -0.019 0.000 0.845 72 Q CB -0.986 27.734 28.738 -0.031 0.000 0.907 72 Q HN 0.511 nan 8.270 nan 0.000 0.439 73 T N 0.416 114.938 114.554 -0.054 0.000 2.777 73 T HA -0.121 4.226 4.350 -0.005 0.000 0.266 73 T C 1.673 176.320 174.700 -0.088 0.000 1.040 73 T CA 1.061 63.107 62.100 -0.091 0.000 1.141 73 T CB -0.397 68.378 68.868 -0.154 0.000 0.868 73 T HN 0.257 nan 8.240 nan 0.000 0.444 74 Y N 1.546 121.844 120.300 -0.003 0.000 2.274 74 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 74 Y C 2.652 178.597 175.900 0.075 0.000 1.145 74 Y CA 0.902 59.051 58.100 0.083 0.000 1.203 74 Y CB -0.169 38.398 38.460 0.178 0.000 0.984 74 Y HN 0.072 nan 8.280 nan 0.000 0.533 75 R N -0.137 120.469 120.500 0.176 0.000 2.105 75 R HA -0.213 4.124 4.340 -0.005 0.000 0.239 75 R C 2.154 178.489 176.300 0.058 0.000 1.135 75 R CA 1.747 57.916 56.100 0.114 0.000 0.967 75 R CB -0.293 30.055 30.300 0.081 0.000 0.861 75 R HN 0.441 nan 8.270 nan 0.000 0.442 76 E N 0.284 120.496 120.200 0.020 0.000 2.107 76 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 76 E C 1.698 178.270 176.600 -0.046 0.000 0.982 76 E CA 0.983 57.372 56.400 -0.018 0.000 0.809 76 E CB 0.191 29.873 29.700 -0.029 0.000 0.756 76 E HN 0.165 nan 8.360 nan 0.000 0.459 77 S N 0.897 116.570 115.700 -0.046 0.000 2.382 77 S HA -0.137 4.330 4.470 -0.005 0.000 0.228 77 S C 1.951 176.508 174.600 -0.072 0.000 1.027 77 S CA 0.822 58.979 58.200 -0.071 0.000 0.991 77 S CB -0.187 62.955 63.200 -0.096 0.000 0.823 77 S HN 0.252 nan 8.310 nan 0.000 0.469 78 L N 0.975 122.215 121.223 0.028 0.000 2.046 78 L HA -0.106 4.231 4.340 -0.005 0.000 0.208 78 L C 2.708 179.553 176.870 -0.041 0.000 1.077 78 L CA 1.245 56.115 54.840 0.050 0.000 0.747 78 L CB -0.374 41.772 42.059 0.146 0.000 0.896 78 L HN 0.223 nan 8.230 nan 0.000 0.432 79 R N -0.111 120.356 120.500 -0.054 0.000 2.081 79 R HA -0.133 4.203 4.340 -0.005 0.000 0.235 79 R C 2.012 178.185 176.300 -0.212 0.000 1.131 79 R CA 1.743 57.789 56.100 -0.091 0.000 0.960 79 R CB -0.627 29.638 30.300 -0.059 0.000 0.856 79 R HN 0.538 nan 8.270 nan 0.000 0.436 80 N N 0.470 118.998 118.700 -0.288 0.000 2.104 80 N HA -0.165 4.571 4.740 -0.005 0.000 0.190 80 N C 1.561 176.455 175.510 -1.027 0.000 1.024 80 N CA 0.809 53.519 53.050 -0.568 0.000 0.853 80 N CB -0.076 38.150 38.487 -0.436 0.000 1.008 80 N HN 0.009 nan 8.380 nan 0.000 0.424 81 L N 1.110 121.914 121.223 -0.699 0.000 2.156 81 L HA -0.024 4.313 4.340 -0.005 0.000 0.208 81 L C 2.310 178.977 176.870 -0.339 0.000 1.095 81 L CA 1.143 55.604 54.840 -0.631 0.000 0.770 81 L CB -0.429 41.141 42.059 -0.814 0.000 0.914 81 L HN 0.071 nan 8.230 nan 0.000 0.439 82 R N -0.667 119.674 120.500 -0.265 0.000 2.091 82 R HA -0.159 4.178 4.340 -0.005 0.000 0.238 82 R C 2.192 178.436 176.300 -0.094 0.000 1.136 82 R CA 1.408 57.427 56.100 -0.135 0.000 0.959 82 R CB -0.576 29.669 30.300 -0.093 0.000 0.856 82 R HN 0.474 nan 8.270 nan 0.000 0.437 83 G N -0.718 107.959 108.800 -0.205 0.000 2.394 83 G HA2 -0.232 3.724 3.960 -0.005 0.000 0.215 83 G HA3 -0.232 3.724 3.960 -0.005 0.000 0.215 83 G C 0.861 175.739 174.900 -0.038 0.000 1.165 83 G CA 0.433 45.450 45.100 -0.138 0.000 0.784 83 G HN 0.277 nan 8.290 nan 0.000 0.535 84 Y N -0.290 119.946 120.300 -0.108 0.000 2.224 84 Y HA 0.014 4.560 4.550 -0.006 0.000 0.289 84 Y C 2.066 177.795 175.900 -0.285 0.000 1.146 84 Y CA -0.018 57.947 58.100 -0.227 0.000 1.182 84 Y CB -0.800 37.454 38.460 -0.343 0.000 0.983 84 Y HN 0.303 nan 8.280 nan 0.000 0.524 85 Y N -0.147 120.202 120.300 0.082 0.000 2.457 85 Y HA 0.127 4.675 4.550 -0.003 0.000 0.263 85 Y C 0.400 176.327 175.900 0.046 0.000 1.164 85 Y CA -0.389 57.753 58.100 0.071 0.000 1.274 85 Y CB -0.311 38.201 38.460 0.087 0.000 1.097 85 Y HN 0.055 nan 8.280 nan 0.000 0.523 86 N N 1.412 120.190 118.700 0.131 0.000 2.727 86 N HA -0.228 4.509 4.740 -0.005 0.000 0.249 86 N C -0.789 174.777 175.510 0.095 0.000 1.048 86 N CA 0.759 53.861 53.050 0.086 0.000 0.714 86 N CB -1.405 37.125 38.487 0.071 0.000 0.959 86 N HN 0.531 nan 8.380 nan 0.000 0.544 87 Q N -0.110 119.745 119.800 0.093 0.000 2.230 87 Q HA 0.475 4.812 4.340 -0.005 0.000 0.248 87 Q C 0.724 176.773 176.000 0.082 0.000 0.915 87 Q CA -0.552 55.308 55.803 0.094 0.000 0.900 87 Q CB 1.090 29.862 28.738 0.057 0.000 1.229 87 Q HN 0.416 nan 8.270 nan 0.000 0.439 88 S N 0.607 116.367 115.700 0.100 0.000 2.634 88 S HA 0.083 4.550 4.470 -0.005 0.000 0.261 88 S C 0.568 175.231 174.600 0.106 0.000 1.271 88 S CA -0.560 57.690 58.200 0.083 0.000 0.985 88 S CB 0.724 63.965 63.200 0.067 0.000 0.968 88 S HN 0.699 nan 8.310 nan 0.000 0.568 89 E N 0.091 120.336 120.200 0.076 0.000 2.482 89 E HA 0.047 4.394 4.350 -0.005 0.000 0.196 89 E C 1.974 178.615 176.600 0.068 0.000 1.047 89 E CA 0.483 56.930 56.400 0.077 0.000 0.869 89 E CB -0.304 29.426 29.700 0.049 0.000 0.836 89 E HN 0.749 nan 8.360 nan 0.000 0.520 90 A N 1.232 124.086 122.820 0.058 0.000 2.015 90 A HA 0.025 4.341 4.320 -0.005 0.000 0.219 90 A C 1.430 179.015 177.584 0.001 0.000 1.163 90 A CA 1.067 53.121 52.037 0.028 0.000 0.646 90 A CB -0.276 18.738 19.000 0.024 0.000 0.806 90 A HN 0.233 nan 8.150 nan 0.000 0.448 91 G N -1.102 107.701 108.800 0.005 0.000 2.477 91 G HA2 0.434 4.391 3.960 -0.005 0.000 0.304 91 G HA3 0.434 4.391 3.960 -0.005 0.000 0.304 91 G C -0.269 174.475 174.900 -0.261 0.000 1.175 91 G CA 0.238 45.246 45.100 -0.153 0.000 0.907 91 G HN 0.222 nan 8.290 nan 0.000 0.509 92 S N -0.128 115.346 115.700 -0.376 0.000 2.480 92 S HA 0.511 4.977 4.470 -0.005 0.000 0.286 92 S C -0.552 173.721 174.600 -0.546 0.000 1.180 92 S CA -0.762 57.258 58.200 -0.301 0.000 1.075 92 S CB 0.138 63.234 63.200 -0.172 0.000 0.996 92 S HN 0.552 nan 8.310 nan 0.000 0.487 93 H N 3.375 122.420 119.070 -0.041 0.000 2.797 93 H HA 0.561 5.114 4.556 -0.005 0.000 0.372 93 H C -0.757 174.535 175.328 -0.059 0.000 1.168 93 H CA -0.659 55.326 56.048 -0.106 0.000 1.163 93 H CB 1.552 31.294 29.762 -0.032 0.000 1.778 93 H HN 0.516 nan 8.280 nan 0.000 0.551 94 I N 2.889 123.449 120.570 -0.017 0.000 2.512 94 I HA 0.262 4.429 4.170 -0.005 0.000 0.287 94 I C -0.278 175.902 176.117 0.106 0.000 1.069 94 I CA -0.367 60.952 61.300 0.032 0.000 1.056 94 I CB 2.073 40.058 38.000 -0.024 0.000 1.229 94 I HN 0.238 nan 8.210 nan 0.000 0.429 95 I N 5.770 126.472 120.570 0.220 0.000 2.359 95 I HA 0.369 4.536 4.170 -0.005 0.000 0.294 95 I C -0.339 175.899 176.117 0.203 0.000 0.987 95 I CA -0.437 61.034 61.300 0.284 0.000 1.225 95 I CB 1.454 39.699 38.000 0.408 0.000 1.366 95 I HN 0.530 nan 8.210 nan 0.000 0.466 96 Q N 5.736 125.667 119.800 0.219 0.000 2.353 96 Q HA 0.569 4.906 4.340 -0.005 0.000 0.268 96 Q C -0.867 175.294 176.000 0.268 0.000 1.045 96 Q CA -0.836 55.087 55.803 0.200 0.000 0.811 96 Q CB 3.215 32.053 28.738 0.167 0.000 1.305 96 Q HN 0.471 nan 8.270 nan 0.000 0.447 97 R N 2.521 123.183 120.500 0.269 0.000 2.621 97 R HA 0.628 4.965 4.340 -0.005 0.000 0.292 97 R C -1.603 174.765 176.300 0.114 0.000 0.969 97 R CA -0.558 55.703 56.100 0.268 0.000 0.887 97 R CB 1.533 32.056 30.300 0.371 0.000 1.180 97 R HN 0.698 nan 8.270 nan 0.000 0.450 98 M N 5.512 125.161 119.600 0.082 0.000 2.151 98 M HA 0.356 4.833 4.480 -0.005 0.000 0.290 98 M C -1.997 174.298 176.300 -0.008 0.000 0.965 98 M CA -0.669 54.528 55.300 -0.171 0.000 0.930 98 M CB 1.343 33.891 32.600 -0.086 0.000 1.560 98 M HN 0.703 nan 8.290 nan 0.000 0.438 99 Y N 2.491 122.697 120.300 -0.157 0.000 2.625 99 Y HA 1.004 5.554 4.550 -0.000 0.000 0.338 99 Y C -0.540 175.426 175.900 0.110 0.000 1.123 99 Y CA -0.329 57.790 58.100 0.032 0.000 1.046 99 Y CB 1.364 39.868 38.460 0.074 0.000 1.299 99 Y HN 0.871 nan 8.280 nan 0.000 0.464 100 G N -0.517 108.535 108.800 0.419 0.000 2.356 100 G HA2 0.410 4.367 3.960 -0.005 0.000 0.288 100 G HA3 0.410 4.367 3.960 -0.005 0.000 0.288 100 G C -1.643 173.463 174.900 0.343 0.000 1.302 100 G CA -0.523 44.801 45.100 0.373 0.000 0.887 100 G HN 1.583 nan 8.290 nan 0.000 0.521 101 c N -0.525 118.234 118.600 0.266 0.000 2.561 101 c HA 0.889 5.456 4.570 -0.005 0.000 0.319 101 c C -0.879 173.331 174.090 0.201 0.000 1.198 101 c CA -1.318 55.137 56.329 0.210 0.000 1.665 101 c CB 1.613 44.186 42.510 0.105 0.000 2.258 101 c HN 0.705 nan 8.230 nan 0.000 0.493 102 D N 1.578 122.090 120.400 0.187 0.000 2.163 102 D HA 0.501 5.138 4.640 -0.005 0.000 0.248 102 D C -0.507 175.854 176.300 0.102 0.000 1.035 102 D CA -0.121 53.969 54.000 0.149 0.000 0.872 102 D CB 1.909 42.806 40.800 0.162 0.000 1.183 102 D HN 0.577 nan 8.370 nan 0.000 0.445 103 L N 1.620 122.904 121.223 0.102 0.000 2.326 103 L HA 0.484 4.821 4.340 -0.005 0.000 0.278 103 L C 0.634 177.538 176.870 0.056 0.000 1.092 103 L CA 0.037 54.925 54.840 0.079 0.000 0.810 103 L CB 1.108 43.231 42.059 0.107 0.000 1.153 103 L HN 0.417 nan 8.230 nan 0.000 0.439 104 G N 4.105 112.927 108.800 0.036 0.000 2.502 104 G HA2 0.424 4.381 3.960 -0.005 0.000 0.305 104 G HA3 0.424 4.381 3.960 -0.005 0.000 0.305 104 G C -1.947 172.965 174.900 0.020 0.000 1.190 104 G CA -0.958 44.155 45.100 0.022 0.000 0.933 104 G HN 0.622 nan 8.290 nan 0.000 0.503 105 P HA -0.114 nan 4.420 nan 0.000 0.217 105 P C 1.024 178.328 177.300 0.007 0.000 1.151 105 P CA 1.609 64.714 63.100 0.009 0.000 0.849 105 P CB 0.187 31.889 31.700 0.002 0.000 0.787 106 D N -2.680 117.722 120.400 0.003 0.000 2.328 106 D HA 0.145 4.782 4.640 -0.005 0.000 0.221 106 D C 1.293 177.590 176.300 -0.005 0.000 1.072 106 D CA 0.406 54.404 54.000 -0.003 0.000 0.850 106 D CB -0.856 39.941 40.800 -0.006 0.000 0.922 106 D HN 0.223 nan 8.370 nan 0.000 0.516 107 G N 0.259 109.059 108.800 0.001 0.000 2.143 107 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.249 107 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.249 107 G C 0.278 175.171 174.900 -0.011 0.000 0.981 107 G CA 0.044 45.141 45.100 -0.005 0.000 0.665 107 G HN 0.464 nan 8.290 nan 0.000 0.528 108 R N -1.232 119.264 120.500 -0.007 0.000 2.875 108 R HA 0.689 5.026 4.340 -0.005 0.000 0.251 108 R C 0.095 176.393 176.300 -0.003 0.000 1.123 108 R CA -1.178 54.916 56.100 -0.011 0.000 1.064 108 R CB 0.927 31.218 30.300 -0.015 0.000 1.205 108 R HN 0.244 nan 8.270 nan 0.000 0.503 109 L N 2.188 123.406 121.223 -0.008 0.000 2.559 109 L HA -0.056 4.280 4.340 -0.005 0.000 0.274 109 L C 0.636 177.504 176.870 -0.003 0.000 1.205 109 L CA 0.402 55.240 54.840 -0.003 0.000 0.907 109 L CB 0.422 42.471 42.059 -0.017 0.000 1.153 109 L HN 0.602 nan 8.230 nan 0.000 0.490 110 L N 5.407 126.635 121.223 0.009 0.000 2.121 110 L HA 0.310 4.646 4.340 -0.005 0.000 0.200 110 L C 0.747 177.607 176.870 -0.016 0.000 1.077 110 L CA 1.108 55.951 54.840 0.004 0.000 0.766 110 L CB -0.232 41.840 42.059 0.021 0.000 0.931 110 L HN 0.882 nan 8.230 nan 0.000 0.452 111 R N -1.140 119.350 120.500 -0.016 0.000 2.668 111 R HA 0.646 4.983 4.340 -0.005 0.000 0.272 111 R C -0.654 175.573 176.300 -0.121 0.000 1.019 111 R CA -0.440 55.601 56.100 -0.097 0.000 0.894 111 R CB 0.806 31.008 30.300 -0.164 0.000 1.228 111 R HN 0.118 nan 8.270 nan 0.000 0.460 112 G N 1.282 109.976 108.800 -0.177 0.000 2.410 112 G HA2 0.529 4.485 3.960 -0.005 0.000 0.330 112 G HA3 0.529 4.485 3.960 -0.005 0.000 0.330 112 G C -0.976 173.749 174.900 -0.291 0.000 1.142 112 G CA -0.529 44.511 45.100 -0.101 0.000 0.902 112 G HN 0.607 nan 8.290 nan 0.000 0.491 113 H N 0.215 119.346 119.070 0.102 0.000 2.768 113 H HA 0.464 5.020 4.556 -0.001 0.000 0.371 113 H C -1.567 173.869 175.328 0.179 0.000 1.151 113 H CA -0.564 55.551 56.048 0.112 0.000 1.165 113 H CB 3.119 32.939 29.762 0.097 0.000 1.722 113 H HN 0.522 nan 8.280 nan 0.000 0.543 114 D N 2.270 122.848 120.400 0.297 0.000 2.362 114 D HA 0.090 4.727 4.640 -0.005 0.000 0.232 114 D C -1.087 175.423 176.300 0.351 0.000 1.329 114 D CA -0.355 53.840 54.000 0.325 0.000 0.944 114 D CB 0.823 41.782 40.800 0.264 0.000 1.471 114 D HN 0.507 nan 8.370 nan 0.000 0.533 115 Q N 0.909 120.902 119.800 0.322 0.000 2.342 115 Q HA 0.769 5.105 4.340 -0.005 0.000 0.267 115 Q C -0.657 175.543 176.000 0.333 0.000 1.038 115 Q CA -0.975 55.019 55.803 0.318 0.000 0.832 115 Q CB 2.439 31.324 28.738 0.245 0.000 1.323 115 Q HN 0.168 nan 8.270 nan 0.000 0.448 116 S N 0.415 116.340 115.700 0.376 0.000 2.600 116 S HA 0.894 5.361 4.470 -0.005 0.000 0.300 116 S C -1.199 173.620 174.600 0.366 0.000 1.087 116 S CA -0.735 57.697 58.200 0.387 0.000 0.965 116 S CB 1.808 65.290 63.200 0.471 0.000 1.089 116 S HN 0.695 nan 8.310 nan 0.000 0.496 117 A N 1.291 124.306 122.820 0.326 0.000 2.498 117 A HA 0.781 5.098 4.320 -0.005 0.000 0.298 117 A C -2.126 175.630 177.584 0.286 0.000 1.075 117 A CA -0.507 51.711 52.037 0.302 0.000 0.714 117 A CB 1.203 20.333 19.000 0.217 0.000 1.299 117 A HN 0.735 nan 8.150 nan 0.000 0.407 118 Y N 1.042 121.398 120.300 0.093 0.000 2.361 118 Y HA 0.433 4.981 4.550 -0.003 0.000 0.337 118 Y C -0.207 175.691 175.900 -0.003 0.000 0.965 118 Y CA -0.846 57.240 58.100 -0.023 0.000 1.091 118 Y CB 1.254 39.607 38.460 -0.177 0.000 1.182 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.411 124.546 120.400 -0.442 0.000 2.737 119 D HA -0.202 4.435 4.640 -0.005 0.000 0.233 119 D C 1.187 177.410 176.300 -0.129 0.000 1.155 119 D CA 2.020 55.815 54.000 -0.342 0.000 0.667 119 D CB -1.128 39.386 40.800 -0.478 0.000 1.060 119 D HN 1.247 nan 8.370 nan 0.000 0.427 120 G N -2.140 106.636 108.800 -0.040 0.000 2.175 120 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.244 120 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.244 120 G C 0.302 175.231 174.900 0.048 0.000 0.982 120 G CA 0.529 45.634 45.100 0.008 0.000 0.641 120 G HN 0.498 nan 8.290 nan 0.000 0.527 121 K N 0.772 121.217 120.400 0.074 0.000 2.207 121 K HA 0.543 4.859 4.320 -0.005 0.000 0.255 121 K C -0.252 176.462 176.600 0.190 0.000 0.941 121 K CA -0.854 55.502 56.287 0.117 0.000 0.825 121 K CB 1.514 34.080 32.500 0.111 0.000 1.119 121 K HN 0.304 nan 8.250 nan 0.000 0.430 122 D N 1.124 121.630 120.400 0.178 0.000 2.648 122 D HA -0.068 4.568 4.640 -0.005 0.000 0.229 122 D C 0.152 176.624 176.300 0.286 0.000 1.119 122 D CA 0.901 55.027 54.000 0.210 0.000 0.850 122 D CB 0.233 41.125 40.800 0.154 0.000 1.169 122 D HN 0.648 nan 8.370 nan 0.000 0.489 123 Y N 2.487 122.886 120.300 0.166 0.000 2.972 123 Y HA 0.395 4.942 4.550 -0.006 0.000 0.229 123 Y C 0.092 176.055 175.900 0.105 0.000 0.980 123 Y CA -0.039 58.155 58.100 0.156 0.000 1.475 123 Y CB 0.607 39.179 38.460 0.187 0.000 1.459 123 Y HN 0.421 nan 8.280 nan 0.000 0.460 124 I N 0.835 121.517 120.570 0.187 0.000 2.802 124 I HA 0.681 4.848 4.170 -0.005 0.000 0.298 124 I C -1.765 174.551 176.117 0.332 0.000 1.176 124 I CA -0.989 60.380 61.300 0.115 0.000 1.025 124 I CB 2.089 40.040 38.000 -0.082 0.000 1.243 124 I HN 0.201 nan 8.210 nan 0.000 0.424 125 A N 6.125 129.174 122.820 0.381 0.000 2.486 125 A HA 0.673 4.989 4.320 -0.005 0.000 0.300 125 A C -1.811 176.028 177.584 0.424 0.000 1.048 125 A CA -0.520 51.755 52.037 0.395 0.000 0.696 125 A CB 1.659 20.807 19.000 0.246 0.000 1.278 125 A HN 0.606 nan 8.150 nan 0.000 0.405 126 L N 2.189 123.580 121.223 0.280 0.000 2.360 126 L HA 0.313 4.650 4.340 -0.005 0.000 0.276 126 L C 0.031 176.840 176.870 -0.102 0.000 1.121 126 L CA -0.116 54.639 54.840 -0.142 0.000 0.845 126 L CB 0.115 41.999 42.059 -0.292 0.000 1.143 126 L HN 0.706 nan 8.230 nan 0.000 0.452 127 N N 3.213 121.811 118.700 -0.169 0.000 2.399 127 N HA -0.019 4.718 4.740 -0.005 0.000 0.250 127 N C 0.749 176.183 175.510 -0.126 0.000 1.272 127 N CA -0.106 52.882 53.050 -0.102 0.000 0.928 127 N CB 0.439 38.871 38.487 -0.091 0.000 1.158 127 N HN 0.682 nan 8.380 nan 0.000 0.463 128 E N 0.106 120.250 120.200 -0.094 0.000 2.209 128 E HA -0.223 4.124 4.350 -0.005 0.000 0.196 128 E C 0.358 176.894 176.600 -0.107 0.000 0.993 128 E CA 1.193 57.529 56.400 -0.107 0.000 0.819 128 E CB 0.092 29.744 29.700 -0.081 0.000 0.745 128 E HN 0.574 nan 8.360 nan 0.000 0.477 129 D N -0.093 120.246 120.400 -0.101 0.000 2.371 129 D HA -0.160 4.477 4.640 -0.005 0.000 0.221 129 D C 0.962 177.188 176.300 -0.123 0.000 0.986 129 D CA 0.342 54.285 54.000 -0.096 0.000 0.899 129 D CB -0.333 40.420 40.800 -0.078 0.000 0.902 129 D HN 0.343 nan 8.370 nan 0.000 0.530 130 L N -0.743 120.377 121.223 -0.171 0.000 4.040 130 L HA -0.233 4.104 4.340 -0.005 0.000 0.410 130 L C 0.474 177.199 176.870 -0.241 0.000 1.187 130 L CA 0.607 55.317 54.840 -0.217 0.000 0.956 130 L CB -2.476 39.497 42.059 -0.144 0.000 2.022 130 L HN 0.071 nan 8.230 nan 0.000 0.897 131 S N -2.127 113.425 115.700 -0.246 0.000 2.649 131 S HA 0.224 4.691 4.470 -0.005 0.000 0.246 131 S C 0.462 174.921 174.600 -0.236 0.000 1.057 131 S CA 0.368 58.453 58.200 -0.193 0.000 1.051 131 S CB 1.084 64.222 63.200 -0.103 0.000 1.018 131 S HN 0.640 nan 8.310 nan 0.000 0.569 132 S N -0.139 115.350 115.700 -0.352 0.000 2.651 132 S HA 0.800 5.267 4.470 -0.005 0.000 0.279 132 S C -1.892 172.440 174.600 -0.447 0.000 1.148 132 S CA -0.995 57.040 58.200 -0.274 0.000 0.837 132 S CB 1.100 64.256 63.200 -0.074 0.000 1.138 132 S HN 0.346 nan 8.310 nan 0.000 0.478 133 W N 0.086 121.422 121.300 0.060 0.000 2.781 133 W HA 0.649 5.305 4.660 -0.008 0.000 0.345 133 W C -0.536 176.001 176.519 0.029 0.000 1.085 133 W CA -0.568 56.819 57.345 0.071 0.000 1.198 133 W CB 2.107 31.629 29.460 0.104 0.000 1.423 133 W HN 0.587 nan 8.180 nan 0.000 0.532 134 T N 2.280 117.002 114.554 0.280 0.000 2.791 134 T HA 0.638 4.985 4.350 -0.005 0.000 0.288 134 T C -0.267 174.494 174.700 0.102 0.000 0.999 134 T CA -0.438 61.750 62.100 0.147 0.000 0.952 134 T CB 0.742 69.672 68.868 0.103 0.000 0.938 134 T HN 0.495 nan 8.240 nan 0.000 0.444 135 A N 2.128 124.953 122.820 0.009 0.000 2.310 135 A HA 0.784 5.101 4.320 -0.005 0.000 0.299 135 A C 1.282 178.816 177.584 -0.083 0.000 1.147 135 A CA -0.440 51.528 52.037 -0.116 0.000 0.818 135 A CB 0.560 19.436 19.000 -0.207 0.000 1.096 135 A HN 0.943 nan 8.150 nan 0.000 0.495 136 A N 1.435 124.190 122.820 -0.107 0.000 1.984 136 A HA 0.359 4.676 4.320 -0.005 0.000 0.214 136 A C 0.585 178.156 177.584 -0.022 0.000 1.173 136 A CA 1.619 53.643 52.037 -0.021 0.000 0.673 136 A CB -0.279 18.747 19.000 0.044 0.000 0.830 136 A HN 0.951 nan 8.150 nan 0.000 0.453 137 D N -4.472 115.881 120.400 -0.078 0.000 2.752 137 D HA 0.289 4.926 4.640 -0.005 0.000 0.313 137 D C 0.660 176.875 176.300 -0.140 0.000 1.225 137 D CA 0.286 54.255 54.000 -0.051 0.000 0.976 137 D CB -0.047 40.786 40.800 0.055 0.000 1.443 137 D HN -0.046 nan 8.370 nan 0.000 0.515 138 T N -3.019 111.459 114.554 -0.127 0.000 2.867 138 T HA 0.007 4.354 4.350 -0.005 0.000 0.268 138 T C 1.914 176.443 174.700 -0.284 0.000 1.057 138 T CA 1.239 63.232 62.100 -0.179 0.000 1.136 138 T CB -0.664 68.123 68.868 -0.134 0.000 0.874 138 T HN 0.559 nan 8.240 nan 0.000 0.466 139 A N 1.987 124.607 122.820 -0.333 0.000 1.902 139 A HA 0.348 4.665 4.320 -0.005 0.000 0.217 139 A C 2.787 180.091 177.584 -0.466 0.000 1.181 139 A CA 1.685 53.440 52.037 -0.469 0.000 0.623 139 A CB -1.342 17.189 19.000 -0.782 0.000 0.818 139 A HN 0.720 nan 8.150 nan 0.000 0.443 140 A N -0.878 121.625 122.820 -0.527 0.000 2.067 140 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 140 A C 2.026 179.240 177.584 -0.616 0.000 1.158 140 A CA 1.489 52.966 52.037 -0.933 0.000 0.661 140 A CB -0.461 17.821 19.000 -1.198 0.000 0.801 140 A HN 0.670 nan 8.150 nan 0.000 0.452 141 Q N -0.583 118.951 119.800 -0.442 0.000 2.224 141 Q HA -0.040 4.296 4.340 -0.005 0.000 0.203 141 Q C 1.802 177.573 176.000 -0.381 0.000 0.970 141 Q CA 1.182 56.781 55.803 -0.340 0.000 0.865 141 Q CB -0.263 28.332 28.738 -0.240 0.000 0.922 141 Q HN 0.770 nan 8.270 nan 0.000 0.445 142 I N -0.002 120.268 120.570 -0.500 0.000 2.226 142 I HA -0.261 3.905 4.170 -0.005 0.000 0.245 142 I C 2.096 177.891 176.117 -0.536 0.000 1.100 142 I CA 1.132 62.093 61.300 -0.566 0.000 1.374 142 I CB -0.330 37.107 38.000 -0.938 0.000 1.057 142 I HN 0.163 nan 8.210 nan 0.000 0.413 143 T N -0.134 114.054 114.554 -0.610 0.000 2.746 143 T HA -0.256 4.090 4.350 -0.005 0.000 0.267 143 T C 1.854 176.061 174.700 -0.822 0.000 1.039 143 T CA 1.410 63.078 62.100 -0.720 0.000 1.142 143 T CB -0.251 68.176 68.868 -0.735 0.000 0.866 143 T HN 0.395 nan 8.240 nan 0.000 0.444 144 Q N 0.615 120.042 119.800 -0.623 0.000 2.061 144 Q HA -0.214 4.123 4.340 -0.005 0.000 0.204 144 Q C 2.476 178.339 176.000 -0.229 0.000 0.984 144 Q CA 1.674 57.217 55.803 -0.434 0.000 0.846 144 Q CB -0.044 28.548 28.738 -0.243 0.000 0.902 144 Q HN 0.266 nan 8.270 nan 0.000 0.421 145 R N 0.709 121.090 120.500 -0.198 0.000 2.073 145 R HA -0.134 4.203 4.340 -0.005 0.000 0.234 145 R C 2.253 178.519 176.300 -0.056 0.000 1.134 145 R CA 1.946 57.986 56.100 -0.100 0.000 0.952 145 R CB -0.212 30.019 30.300 -0.116 0.000 0.850 145 R HN 0.123 nan 8.270 nan 0.000 0.433 146 K N -0.929 119.410 120.400 -0.103 0.000 2.063 146 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 146 K C 1.553 178.245 176.600 0.152 0.000 1.048 146 K CA 1.648 57.934 56.287 -0.003 0.000 0.928 146 K CB -0.173 32.306 32.500 -0.034 0.000 0.713 146 K HN 0.259 nan 8.250 nan 0.000 0.442 147 W N 1.452 122.643 121.300 -0.182 0.000 2.518 147 W HA 0.010 4.665 4.660 -0.008 0.000 0.273 147 W C 1.810 178.312 176.519 -0.027 0.000 1.247 147 W CA 0.430 57.654 57.345 -0.201 0.000 1.288 147 W CB -0.399 28.720 29.460 -0.567 0.000 1.107 147 W HN 0.235 nan 8.180 nan 0.000 0.586 148 E N -0.164 120.165 120.200 0.215 0.000 2.072 148 E HA -0.092 4.255 4.350 -0.005 0.000 0.190 148 E C 2.339 179.024 176.600 0.142 0.000 0.982 148 E CA 1.259 57.794 56.400 0.224 0.000 0.803 148 E CB -0.319 29.491 29.700 0.183 0.000 0.755 148 E HN 0.082 nan 8.360 nan 0.000 0.453 149 A N 1.287 124.166 122.820 0.098 0.000 1.933 149 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 149 A C 2.254 179.878 177.584 0.067 0.000 1.175 149 A CA 1.615 53.691 52.037 0.066 0.000 0.628 149 A CB -0.392 18.634 19.000 0.043 0.000 0.814 149 A HN 0.267 nan 8.150 nan 0.000 0.444 150 A N -1.509 121.361 122.820 0.084 0.000 2.251 150 A HA 0.314 4.631 4.320 -0.005 0.000 0.209 150 A C 1.044 178.657 177.584 0.049 0.000 1.187 150 A CA 0.475 52.545 52.037 0.055 0.000 0.823 150 A CB -0.318 18.712 19.000 0.049 0.000 0.846 150 A HN 0.506 nan 8.150 nan 0.000 0.486 151 R N -1.842 118.713 120.500 0.092 0.000 3.422 151 R HA -0.155 4.182 4.340 -0.005 0.000 0.267 151 R C 0.588 176.939 176.300 0.085 0.000 1.074 151 R CA 0.444 56.602 56.100 0.097 0.000 0.718 151 R CB -2.586 27.747 30.300 0.054 0.000 1.157 151 R HN 0.300 nan 8.270 nan 0.000 0.440 152 V N -0.414 119.567 119.914 0.112 0.000 2.427 152 V HA -0.278 3.839 4.120 -0.005 0.000 0.248 152 V C 2.676 178.867 176.094 0.161 0.000 1.051 152 V CA 2.221 64.538 62.300 0.029 0.000 1.048 152 V CB -0.448 31.209 31.823 -0.277 0.000 0.666 152 V HN 0.701 nan 8.190 nan 0.000 0.456 153 A N -0.093 122.921 122.820 0.323 0.000 1.917 153 A HA -0.317 3.999 4.320 -0.005 0.000 0.219 153 A C 2.169 179.740 177.584 -0.021 0.000 1.182 153 A CA 2.271 54.336 52.037 0.047 0.000 0.633 153 A CB -0.522 18.406 19.000 -0.119 0.000 0.819 153 A HN 0.632 nan 8.150 nan 0.000 0.448 154 E N -1.321 118.887 120.200 0.013 0.000 2.077 154 E HA -0.257 4.089 4.350 -0.005 0.000 0.193 154 E C 2.284 178.881 176.600 -0.004 0.000 0.989 154 E CA 1.445 57.843 56.400 -0.003 0.000 0.800 154 E CB -0.123 29.581 29.700 0.007 0.000 0.746 154 E HN 0.696 nan 8.360 nan 0.000 0.452 155 Q N 0.675 120.471 119.800 -0.007 0.000 2.046 155 Q HA -0.127 4.210 4.340 -0.005 0.000 0.200 155 Q C 1.996 177.992 176.000 -0.007 0.000 0.975 155 Q CA 1.463 57.254 55.803 -0.020 0.000 0.836 155 Q CB 0.149 28.852 28.738 -0.058 0.000 0.896 155 Q HN 0.055 nan 8.270 nan 0.000 0.428 156 R N -0.221 120.270 120.500 -0.014 0.000 2.075 156 R HA -0.089 4.248 4.340 -0.005 0.000 0.232 156 R C 2.332 178.664 176.300 0.052 0.000 1.126 156 R CA 1.510 57.615 56.100 0.009 0.000 0.963 156 R CB -0.613 29.680 30.300 -0.012 0.000 0.858 156 R HN 0.313 nan 8.270 nan 0.000 0.435 157 R N 0.916 121.414 120.500 -0.003 0.000 2.081 157 R HA -0.082 4.255 4.340 -0.005 0.000 0.235 157 R C 2.189 178.498 176.300 0.016 0.000 1.131 157 R CA 1.463 57.555 56.100 -0.012 0.000 0.960 157 R CB -0.248 30.026 30.300 -0.044 0.000 0.856 157 R HN 0.213 nan 8.270 nan 0.000 0.436 158 A N 0.089 122.928 122.820 0.031 0.000 1.917 158 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 158 A C 1.997 179.634 177.584 0.088 0.000 1.182 158 A CA 1.580 53.644 52.037 0.046 0.000 0.633 158 A CB -0.821 18.204 19.000 0.043 0.000 0.819 158 A HN 0.661 nan 8.150 nan 0.000 0.448 159 Y N 0.146 120.443 120.300 -0.005 0.000 2.176 159 Y HA 0.009 4.555 4.550 -0.007 0.000 0.291 159 Y C 1.912 177.850 175.900 0.064 0.000 1.122 159 Y CA 1.550 59.665 58.100 0.024 0.000 1.128 159 Y CB -0.356 38.096 38.460 -0.013 0.000 1.005 159 Y HN 0.167 nan 8.280 nan 0.000 0.509 160 L N 0.224 121.412 121.223 -0.058 0.000 2.131 160 L HA -0.187 4.149 4.340 -0.005 0.000 0.210 160 L C 2.122 178.927 176.870 -0.107 0.000 1.092 160 L CA 1.765 56.535 54.840 -0.115 0.000 0.759 160 L CB -0.430 41.651 42.059 0.036 0.000 0.903 160 L HN 0.326 nan 8.230 nan 0.000 0.435 161 E N -0.666 119.494 120.200 -0.066 0.000 2.318 161 E HA 0.003 4.350 4.350 -0.005 0.000 0.193 161 E C 1.741 178.310 176.600 -0.052 0.000 0.998 161 E CA 0.538 56.909 56.400 -0.049 0.000 0.859 161 E CB 0.217 29.898 29.700 -0.032 0.000 0.812 161 E HN 0.521 nan 8.360 nan 0.000 0.492 162 G N 1.034 109.800 108.800 -0.057 0.000 2.766 162 G HA2 0.015 3.972 3.960 -0.005 0.000 0.206 162 G HA3 0.015 3.972 3.960 -0.005 0.000 0.206 162 G C 1.245 176.128 174.900 -0.028 0.000 2.072 162 G CA -0.355 44.730 45.100 -0.026 0.000 0.798 162 G HN -0.023 nan 8.290 nan 0.000 0.703 163 L N 0.219 121.458 121.223 0.028 0.000 2.127 163 L HA -0.124 4.213 4.340 -0.005 0.000 0.211 163 L C 2.981 179.918 176.870 0.112 0.000 1.089 163 L CA 0.723 55.675 54.840 0.187 0.000 0.757 163 L CB -0.489 41.792 42.059 0.370 0.000 0.899 163 L HN 0.463 nan 8.230 nan 0.000 0.434 164 c N -0.416 117.983 118.600 -0.334 0.000 2.413 164 c HA -0.146 4.421 4.570 -0.005 0.000 0.276 164 c C 2.803 176.890 174.090 -0.006 0.000 1.236 164 c CA 0.927 57.092 56.329 -0.274 0.000 1.735 164 c CB -0.435 41.754 42.510 -0.534 0.000 2.031 164 c HN 0.355 nan 8.230 nan 0.000 0.474 165 V N 0.821 120.708 119.914 -0.045 0.000 2.307 165 V HA -0.149 3.968 4.120 -0.005 0.000 0.245 165 V C 2.678 178.751 176.094 -0.036 0.000 1.045 165 V CA 2.109 64.398 62.300 -0.018 0.000 1.024 165 V CB -0.755 31.049 31.823 -0.032 0.000 0.651 165 V HN 0.525 nan 8.190 nan 0.000 0.449 166 E N -0.888 119.278 120.200 -0.057 0.000 2.058 166 E HA -0.261 4.086 4.350 -0.005 0.000 0.194 166 E C 2.028 178.468 176.600 -0.267 0.000 0.997 166 E CA 1.865 58.168 56.400 -0.161 0.000 0.801 166 E CB -0.271 29.316 29.700 -0.189 0.000 0.746 166 E HN 0.771 nan 8.360 nan 0.000 0.450 167 W N 0.639 121.820 121.300 -0.199 0.000 2.418 167 W HA -0.103 4.554 4.660 -0.005 0.000 0.292 167 W C 2.265 178.400 176.519 -0.640 0.000 1.213 167 W CA 0.207 57.296 57.345 -0.427 0.000 1.283 167 W CB -0.529 28.771 29.460 -0.267 0.000 1.119 167 W HN 0.112 nan 8.180 nan 0.000 0.542 168 L N 1.124 122.320 121.223 -0.045 0.000 2.012 168 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 168 L C 2.344 179.162 176.870 -0.088 0.000 1.073 168 L CA 1.937 56.790 54.840 0.021 0.000 0.748 168 L CB -0.913 41.209 42.059 0.105 0.000 0.891 168 L HN -0.064 nan 8.230 nan 0.000 0.431 169 R N -0.873 119.553 120.500 -0.123 0.000 2.091 169 R HA -0.184 4.153 4.340 -0.005 0.000 0.238 169 R C 2.483 178.669 176.300 -0.189 0.000 1.136 169 R CA 1.652 57.666 56.100 -0.144 0.000 0.959 169 R CB -0.427 29.794 30.300 -0.131 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.437 170 R N 0.074 120.411 120.500 -0.271 0.000 2.081 170 R HA -0.171 4.166 4.340 -0.005 0.000 0.235 170 R C 1.848 178.067 176.300 -0.135 0.000 1.131 170 R CA 1.553 57.490 56.100 -0.271 0.000 0.960 170 R CB -0.205 29.823 30.300 -0.454 0.000 0.856 170 R HN 0.196 nan 8.270 nan 0.000 0.436 171 Y N 1.000 121.242 120.300 -0.098 0.000 2.181 171 Y HA -0.152 4.396 4.550 -0.003 0.000 0.288 171 Y C 2.223 177.839 175.900 -0.473 0.000 1.146 171 Y CA 0.855 58.813 58.100 -0.235 0.000 1.164 171 Y CB -0.713 37.598 38.460 -0.248 0.000 0.982 171 Y HN 0.037 nan 8.280 nan 0.000 0.515 172 L N -0.394 120.692 121.223 -0.227 0.000 2.131 172 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 172 L C 2.435 179.145 176.870 -0.268 0.000 1.092 172 L CA 1.633 56.275 54.840 -0.329 0.000 0.759 172 L CB -0.364 41.496 42.059 -0.332 0.000 0.903 172 L HN 0.128 nan 8.230 nan 0.000 0.435 173 E N 0.435 120.521 120.200 -0.190 0.000 2.051 173 E HA -0.155 4.192 4.350 -0.005 0.000 0.189 173 E C 1.934 178.462 176.600 -0.119 0.000 0.979 173 E CA 1.151 57.468 56.400 -0.139 0.000 0.803 173 E CB -0.028 29.606 29.700 -0.111 0.000 0.761 173 E HN 0.271 nan 8.360 nan 0.000 0.451 174 N N -0.238 118.406 118.700 -0.094 0.000 2.223 174 N HA -0.057 4.680 4.740 -0.005 0.000 0.185 174 N C 1.086 176.558 175.510 -0.064 0.000 1.016 174 N CA 1.430 54.471 53.050 -0.016 0.000 0.863 174 N CB -0.223 38.334 38.487 0.116 0.000 0.983 174 N HN 0.261 nan 8.380 nan 0.000 0.429 175 G N 0.521 109.122 108.800 -0.333 0.000 3.805 175 G HA2 0.049 4.006 3.960 -0.005 0.000 0.290 175 G HA3 0.049 4.006 3.960 -0.005 0.000 0.290 175 G C 1.122 175.784 174.900 -0.397 0.000 1.077 175 G CA -0.286 44.479 45.100 -0.559 0.000 0.852 175 G HN 0.334 nan 8.290 nan 0.000 0.531 176 K N 0.739 120.999 120.400 -0.233 0.000 2.103 176 K HA -0.129 4.188 4.320 -0.005 0.000 0.207 176 K C 1.482 178.021 176.600 -0.103 0.000 1.048 176 K CA 1.413 57.600 56.287 -0.166 0.000 0.930 176 K CB -0.111 32.322 32.500 -0.112 0.000 0.716 176 K HN 0.251 nan 8.250 nan 0.000 0.444 177 E N 0.910 121.067 120.200 -0.071 0.000 2.333 177 E HA -0.131 4.216 4.350 -0.005 0.000 0.198 177 E C 1.655 178.238 176.600 -0.028 0.000 1.007 177 E CA 1.747 58.130 56.400 -0.028 0.000 0.845 177 E CB -0.109 29.589 29.700 -0.003 0.000 0.766 177 E HN 0.767 nan 8.360 nan 0.000 0.507 178 T N -2.168 112.346 114.554 -0.068 0.000 3.075 178 T HA 0.171 4.517 4.350 -0.005 0.000 0.251 178 T C 2.108 176.740 174.700 -0.113 0.000 0.979 178 T CA -0.343 61.707 62.100 -0.083 0.000 1.033 178 T CB -0.521 68.319 68.868 -0.046 0.000 1.104 178 T HN 0.003 nan 8.240 nan 0.000 0.473 179 L N 0.755 121.881 121.223 -0.161 0.000 2.201 179 L HA 0.124 4.461 4.340 -0.005 0.000 0.212 179 L C 2.124 179.024 176.870 0.050 0.000 1.105 179 L CA 1.186 55.968 54.840 -0.097 0.000 0.775 179 L CB -0.499 41.359 42.059 -0.335 0.000 0.913 179 L HN 0.355 nan 8.230 nan 0.000 0.440 180 Q N -0.247 119.556 119.800 0.004 0.000 2.186 180 Q HA 0.202 4.539 4.340 -0.005 0.000 0.241 180 Q C 0.012 176.084 176.000 0.119 0.000 0.849 180 Q CA -0.096 55.764 55.803 0.095 0.000 1.053 180 Q CB 0.868 29.606 28.738 0.000 0.000 1.146 180 Q HN 0.218 nan 8.270 nan 0.000 0.475 181 R N 0.777 121.355 120.500 0.131 0.000 2.513 181 R HA 0.614 4.951 4.340 -0.005 0.000 0.301 181 R C -1.403 175.033 176.300 0.227 0.000 0.968 181 R CA -0.277 55.902 56.100 0.132 0.000 0.872 181 R CB 1.409 31.753 30.300 0.073 0.000 1.177 181 R HN 0.104 nan 8.270 nan 0.000 0.444 182 A N 3.622 126.583 122.820 0.236 0.000 2.301 182 A HA 0.333 4.649 4.320 -0.005 0.000 0.298 182 A C -1.028 176.738 177.584 0.304 0.000 1.185 182 A CA -0.607 51.625 52.037 0.325 0.000 0.830 182 A CB 0.739 19.890 19.000 0.251 0.000 1.112 182 A HN 0.694 nan 8.150 nan 0.000 0.508 183 D N 4.108 124.739 120.400 0.385 0.000 2.329 183 D HA 0.422 5.059 4.640 -0.005 0.000 0.232 183 D C -2.451 173.994 176.300 0.242 0.000 1.088 183 D CA -1.235 52.930 54.000 0.276 0.000 0.835 183 D CB 1.432 42.384 40.800 0.253 0.000 1.078 183 D HN 0.292 nan 8.370 nan 0.000 0.495 184 P HA 0.170 nan 4.420 nan 0.000 0.271 184 P C -2.557 174.757 177.300 0.024 0.000 1.218 184 P CA -1.320 61.815 63.100 0.058 0.000 0.780 184 P CB 0.002 31.752 31.700 0.084 0.000 0.901 185 P HA 0.146 nan 4.420 nan 0.000 0.271 185 P C -0.476 176.886 177.300 0.104 0.000 1.216 185 P CA 0.089 63.234 63.100 0.074 0.000 0.776 185 P CB 0.531 32.171 31.700 -0.099 0.000 0.881 186 K N 1.488 121.988 120.400 0.167 0.000 2.297 186 K HA 0.386 4.703 4.320 -0.005 0.000 0.286 186 K C 0.488 177.216 176.600 0.214 0.000 1.053 186 K CA -0.206 56.175 56.287 0.157 0.000 0.940 186 K CB 0.376 32.963 32.500 0.144 0.000 1.019 186 K HN 0.485 nan 8.250 nan 0.000 0.475 187 T N 0.492 115.159 114.554 0.189 0.000 2.863 187 T HA 0.500 4.847 4.350 -0.005 0.000 0.285 187 T C -0.673 174.198 174.700 0.284 0.000 1.009 187 T CA -0.979 61.244 62.100 0.205 0.000 0.989 187 T CB 1.254 70.177 68.868 0.092 0.000 1.004 187 T HN 0.802 nan 8.240 nan 0.000 0.455 188 H N -0.511 118.674 119.070 0.192 0.000 3.014 188 H HA 0.637 5.190 4.556 -0.006 0.000 0.337 188 H C -2.172 173.336 175.328 0.300 0.000 1.320 188 H CA -1.025 55.139 56.048 0.192 0.000 1.128 188 H CB 1.141 30.987 29.762 0.139 0.000 1.862 188 H HN 0.556 nan 8.280 nan 0.000 0.536 189 V N 2.178 122.276 119.914 0.308 0.000 2.487 189 V HA 0.377 4.494 4.120 -0.005 0.000 0.298 189 V C 0.441 176.781 176.094 0.411 0.000 1.028 189 V CA -0.283 62.217 62.300 0.334 0.000 0.860 189 V CB 1.415 33.479 31.823 0.402 0.000 0.991 189 V HN 1.016 nan 8.190 nan 0.000 0.427 190 T N 0.573 115.295 114.554 0.281 0.000 2.943 190 T HA 0.535 4.881 4.350 -0.005 0.000 0.284 190 T C -0.598 173.895 174.700 -0.344 0.000 1.015 190 T CA -0.610 61.534 62.100 0.073 0.000 1.042 190 T CB 1.781 70.732 68.868 0.139 0.000 1.055 190 T HN 0.730 nan 8.240 nan 0.000 0.500 191 H N 1.402 120.000 119.070 -0.787 0.000 2.823 191 H HA 0.272 4.825 4.556 -0.005 0.000 0.332 191 H C -1.208 173.608 175.328 -0.854 0.000 0.980 191 H CA -0.580 54.883 56.048 -0.975 0.000 1.286 191 H CB 0.747 29.583 29.762 -1.543 0.000 1.541 191 H HN 0.748 nan 8.280 nan 0.000 0.521 192 H N 5.568 124.282 119.070 -0.594 0.000 2.800 192 H HA 0.229 4.782 4.556 -0.005 0.000 0.322 192 H C -2.650 172.391 175.328 -0.478 0.000 0.979 192 H CA -2.122 53.691 56.048 -0.391 0.000 1.277 192 H CB 1.696 31.307 29.762 -0.251 0.000 1.484 192 H HN 0.465 nan 8.280 nan 0.000 0.512 193 P HA -0.067 nan 4.420 nan 0.000 0.265 193 P C 0.940 178.142 177.300 -0.162 0.000 1.222 193 P CA 0.215 63.187 63.100 -0.213 0.000 0.767 193 P CB 1.028 32.676 31.700 -0.086 0.000 0.801 194 V N 2.719 122.514 119.914 -0.199 0.000 3.644 194 V HA 0.074 4.191 4.120 -0.005 0.000 0.267 194 V C 0.656 176.651 176.094 -0.165 0.000 1.277 194 V CA 1.598 63.796 62.300 -0.170 0.000 1.096 194 V CB 0.104 31.814 31.823 -0.187 0.000 0.828 194 V HN 0.770 nan 8.190 nan 0.000 0.446 195 S N -2.471 113.112 115.700 -0.196 0.000 2.761 195 S HA 0.181 4.648 4.470 -0.005 0.000 0.290 195 S C 0.564 175.053 174.600 -0.186 0.000 1.222 195 S CA 0.213 58.291 58.200 -0.204 0.000 0.954 195 S CB 0.697 63.718 63.200 -0.298 0.000 1.281 195 S HN 0.088 nan 8.310 nan 0.000 0.527 196 D N 0.477 120.786 120.400 -0.151 0.000 2.144 196 D HA -0.156 4.481 4.640 -0.005 0.000 0.199 196 D C 1.000 177.323 176.300 0.039 0.000 0.984 196 D CA 1.948 55.956 54.000 0.014 0.000 0.834 196 D CB -0.175 40.733 40.800 0.181 0.000 0.955 196 D HN 0.766 nan 8.370 nan 0.000 0.465 197 H N -1.956 117.102 119.070 -0.019 0.000 3.398 197 H HA 0.459 5.012 4.556 -0.005 0.000 0.260 197 H C -0.045 175.267 175.328 -0.027 0.000 1.189 197 H CA -0.406 55.635 56.048 -0.013 0.000 1.145 197 H CB 0.604 30.362 29.762 -0.007 0.000 1.599 197 H HN 0.050 nan 8.280 nan 0.000 0.615 198 E N 0.835 120.868 120.200 -0.278 0.000 2.378 198 E HA 0.795 5.142 4.350 -0.005 0.000 0.265 198 E C -1.160 175.297 176.600 -0.239 0.000 0.932 198 E CA -1.235 55.032 56.400 -0.222 0.000 0.795 198 E CB 2.859 32.399 29.700 -0.266 0.000 1.296 198 E HN 0.349 nan 8.360 nan 0.000 0.438 199 A N 0.682 123.329 122.820 -0.288 0.000 2.566 199 A HA 0.494 4.810 4.320 -0.005 0.000 0.297 199 A C -1.008 176.286 177.584 -0.485 0.000 1.059 199 A CA -0.715 51.057 52.037 -0.441 0.000 0.691 199 A CB 1.714 20.335 19.000 -0.632 0.000 1.282 199 A HN 0.407 nan 8.150 nan 0.000 0.401 200 T N 2.634 116.901 114.554 -0.478 0.000 2.749 200 T HA 0.481 4.828 4.350 -0.005 0.000 0.295 200 T C -0.115 174.285 174.700 -0.501 0.000 0.936 200 T CA 0.204 62.058 62.100 -0.409 0.000 1.060 200 T CB -0.139 68.583 68.868 -0.242 0.000 0.904 200 T HN 0.405 nan 8.240 nan 0.000 0.500 201 L N 4.113 125.027 121.223 -0.515 0.000 2.264 201 L HA 0.536 4.872 4.340 -0.005 0.000 0.289 201 L C 0.558 177.309 176.870 -0.200 0.000 1.044 201 L CA -0.627 53.967 54.840 -0.410 0.000 0.807 201 L CB 1.022 42.736 42.059 -0.575 0.000 1.192 201 L HN 0.421 nan 8.230 nan 0.000 0.425 202 R N 2.776 123.273 120.500 -0.005 0.000 2.437 202 R HA 0.419 4.755 4.340 -0.005 0.000 0.310 202 R C -1.264 175.154 176.300 0.197 0.000 0.955 202 R CA -0.466 55.658 56.100 0.041 0.000 0.851 202 R CB 1.587 31.748 30.300 -0.231 0.000 1.161 202 R HN 0.674 nan 8.270 nan 0.000 0.446 203 c N 6.530 125.292 118.600 0.270 0.000 2.265 203 c HA 0.499 5.066 4.570 -0.005 0.000 0.332 203 c C -0.945 173.127 174.090 -0.029 0.000 1.248 203 c CA -0.626 55.761 56.329 0.097 0.000 1.727 203 c CB -0.634 41.778 42.510 -0.164 0.000 2.348 203 c HN 0.865 nan 8.230 nan 0.000 0.519 204 W N 4.399 125.661 121.300 -0.062 0.000 2.469 204 W HA 0.599 5.252 4.660 -0.012 0.000 0.320 204 W C 0.023 176.572 176.519 0.051 0.000 1.086 204 W CA -0.378 56.961 57.345 -0.011 0.000 1.211 204 W CB 1.330 30.630 29.460 -0.267 0.000 1.298 204 W HN 0.874 nan 8.180 nan 0.000 0.525 205 A N 4.912 127.974 122.820 0.404 0.000 2.311 205 A HA 0.862 5.179 4.320 -0.005 0.000 0.306 205 A C -1.343 176.599 177.584 0.597 0.000 1.189 205 A CA -0.580 51.677 52.037 0.368 0.000 0.791 205 A CB 0.499 19.576 19.000 0.129 0.000 1.172 205 A HN 0.688 nan 8.150 nan 0.000 0.481 206 L N 1.350 122.873 121.223 0.501 0.000 2.354 206 L HA 0.735 5.072 4.340 -0.005 0.000 0.264 206 L C 1.129 178.176 176.870 0.296 0.000 1.008 206 L CA -0.317 54.754 54.840 0.386 0.000 0.819 206 L CB 2.093 44.326 42.059 0.289 0.000 1.339 206 L HN 1.207 nan 8.230 nan 0.000 0.420 207 G N 1.681 110.549 108.800 0.113 0.000 2.221 207 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.265 207 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.265 207 G C -0.326 174.651 174.900 0.129 0.000 1.041 207 G CA 0.573 45.711 45.100 0.065 0.000 0.807 207 G HN 0.549 nan 8.290 nan 0.000 0.502 208 F N -1.552 118.486 119.950 0.146 0.000 2.440 208 F HA 0.876 5.403 4.527 -0.001 0.000 0.328 208 F C -0.200 175.843 175.800 0.405 0.000 1.070 208 F CA -2.606 55.465 58.000 0.119 0.000 1.011 208 F CB 1.267 40.136 39.000 -0.219 0.000 1.226 208 F HN 0.159 nan 8.300 nan 0.000 0.491 209 Y N 2.550 123.161 120.300 0.519 0.000 2.482 209 Y HA 0.483 5.028 4.550 -0.009 0.000 0.334 209 Y C -2.830 173.386 175.900 0.528 0.000 1.091 209 Y CA -2.399 56.014 58.100 0.522 0.000 1.027 209 Y CB 2.337 41.007 38.460 0.350 0.000 1.306 209 Y HN 0.513 nan 8.280 nan 0.000 0.446 210 P HA 0.139 nan 4.420 nan 0.000 0.282 210 P C -0.063 177.209 177.300 -0.048 0.000 1.286 210 P CA 0.557 63.333 63.100 -0.542 0.000 0.777 210 P CB 0.750 32.151 31.700 -0.498 0.000 1.184 211 A N -0.882 121.637 122.820 -0.500 0.000 1.969 211 A HA -0.124 4.193 4.320 -0.005 0.000 0.218 211 A C 1.139 178.691 177.584 -0.055 0.000 1.169 211 A CA 1.083 52.732 52.037 -0.647 0.000 0.635 211 A CB -1.186 16.966 19.000 -1.412 0.000 0.810 211 A HN 0.602 nan 8.150 nan 0.000 0.445 212 E N -0.033 120.086 120.200 -0.135 0.000 2.493 212 E HA 0.329 4.676 4.350 -0.005 0.000 0.255 212 E C -0.539 176.026 176.600 -0.057 0.000 0.999 212 E CA 0.523 56.858 56.400 -0.108 0.000 0.934 212 E CB -0.135 29.466 29.700 -0.164 0.000 0.940 212 E HN 0.418 nan 8.360 nan 0.000 0.473 213 I N 3.113 123.648 120.570 -0.058 0.000 2.908 213 I HA 0.339 4.506 4.170 -0.005 0.000 0.300 213 I C -1.346 174.712 176.117 -0.099 0.000 1.385 213 I CA -0.413 60.825 61.300 -0.104 0.000 1.004 213 I CB 2.299 40.098 38.000 -0.334 0.000 1.309 213 I HN 0.465 nan 8.210 nan 0.000 0.449 214 T N 6.540 121.035 114.554 -0.098 0.000 2.841 214 T HA 0.628 4.974 4.350 -0.005 0.000 0.285 214 T C -1.032 173.619 174.700 -0.082 0.000 0.991 214 T CA -0.367 61.687 62.100 -0.075 0.000 0.966 214 T CB 1.348 70.182 68.868 -0.056 0.000 0.962 214 T HN 0.197 nan 8.240 nan 0.000 0.438 215 L N 3.963 125.141 121.223 -0.075 0.000 2.349 215 L HA 0.665 5.002 4.340 -0.005 0.000 0.278 215 L C 0.279 177.112 176.870 -0.062 0.000 0.996 215 L CA -0.282 54.504 54.840 -0.091 0.000 0.825 215 L CB 1.837 43.841 42.059 -0.093 0.000 1.243 215 L HN 0.856 nan 8.230 nan 0.000 0.412 216 T N -1.588 112.922 114.554 -0.072 0.000 2.916 216 T HA 0.549 4.895 4.350 -0.005 0.000 0.298 216 T C -0.975 173.728 174.700 0.004 0.000 1.031 216 T CA -0.716 61.387 62.100 0.005 0.000 0.993 216 T CB 0.819 69.699 68.868 0.021 0.000 1.045 216 T HN 0.299 nan 8.240 nan 0.000 0.454 217 W N 1.455 122.829 121.300 0.124 0.000 2.376 217 W HA 0.575 5.231 4.660 -0.008 0.000 0.322 217 W C 0.426 177.046 176.519 0.168 0.000 1.160 217 W CA -0.429 57.020 57.345 0.173 0.000 1.218 217 W CB 1.423 30.979 29.460 0.161 0.000 1.205 217 W HN 0.618 nan 8.180 nan 0.000 0.559 218 Q N 2.269 122.393 119.800 0.539 0.000 2.372 218 Q HA 0.426 4.762 4.340 -0.005 0.000 0.273 218 Q C -0.905 175.237 176.000 0.237 0.000 1.078 218 Q CA -1.297 54.692 55.803 0.309 0.000 0.806 218 Q CB 2.970 31.823 28.738 0.192 0.000 1.332 218 Q HN 0.385 nan 8.270 nan 0.000 0.435 219 R N 1.936 122.442 120.500 0.010 0.000 2.337 219 R HA 0.188 4.525 4.340 -0.005 0.000 0.319 219 R C -1.084 175.128 176.300 -0.146 0.000 0.954 219 R CA -0.160 55.763 56.100 -0.295 0.000 0.840 219 R CB 0.483 30.449 30.300 -0.558 0.000 1.164 219 R HN 0.630 nan 8.270 nan 0.000 0.472 220 D N 3.767 124.104 120.400 -0.105 0.000 2.708 220 D HA -0.191 4.446 4.640 -0.005 0.000 0.236 220 D C 0.861 177.155 176.300 -0.010 0.000 1.146 220 D CA 1.976 55.951 54.000 -0.042 0.000 0.662 220 D CB -1.117 39.649 40.800 -0.057 0.000 1.059 220 D HN 1.049 nan 8.370 nan 0.000 0.428 221 G N -2.179 106.632 108.800 0.018 0.000 2.205 221 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.261 221 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.261 221 G C 0.272 175.164 174.900 -0.013 0.000 0.980 221 G CA 1.053 46.156 45.100 0.006 0.000 0.632 221 G HN 1.068 nan 8.290 nan 0.000 0.533 222 E N 0.745 120.940 120.200 -0.007 0.000 2.249 222 E HA 0.553 4.900 4.350 -0.005 0.000 0.280 222 E C -0.156 176.458 176.600 0.023 0.000 1.016 222 E CA -0.057 56.342 56.400 -0.003 0.000 0.830 222 E CB 0.406 30.102 29.700 -0.008 0.000 1.081 222 E HN 0.409 nan 8.360 nan 0.000 0.395 223 D N 2.007 122.420 120.400 0.021 0.000 2.458 223 D HA 0.086 4.723 4.640 -0.005 0.000 0.243 223 D C 0.173 176.520 176.300 0.078 0.000 1.146 223 D CA 0.358 54.388 54.000 0.050 0.000 0.877 223 D CB 0.964 41.779 40.800 0.026 0.000 1.176 223 D HN 0.362 nan 8.370 nan 0.000 0.461 224 Q N 1.988 121.868 119.800 0.133 0.000 2.465 224 Q HA 0.084 4.420 4.340 -0.005 0.000 0.361 224 Q C 0.868 176.939 176.000 0.119 0.000 0.957 224 Q CA -0.064 55.822 55.803 0.138 0.000 1.065 224 Q CB 0.188 29.050 28.738 0.206 0.000 1.274 224 Q HN 0.504 nan 8.270 nan 0.000 0.421 225 T N -0.205 114.400 114.554 0.085 0.000 2.635 225 T HA -0.237 4.110 4.350 -0.005 0.000 0.267 225 T C 1.666 176.398 174.700 0.054 0.000 1.040 225 T CA 1.462 63.602 62.100 0.066 0.000 1.156 225 T CB 0.105 68.997 68.868 0.040 0.000 0.863 225 T HN 0.203 nan 8.240 nan 0.000 0.430 226 Q N 0.765 120.591 119.800 0.043 0.000 2.435 226 Q HA -0.006 4.331 4.340 -0.005 0.000 0.207 226 Q C 1.257 177.274 176.000 0.029 0.000 0.956 226 Q CA 0.881 56.702 55.803 0.030 0.000 0.917 226 Q CB -0.038 28.713 28.738 0.023 0.000 0.997 226 Q HN 0.483 nan 8.270 nan 0.000 0.497 227 D N -1.066 119.357 120.400 0.039 0.000 2.398 227 D HA 0.072 4.709 4.640 -0.005 0.000 0.210 227 D C -0.474 175.839 176.300 0.021 0.000 1.094 227 D CA 0.170 54.184 54.000 0.024 0.000 0.839 227 D CB 0.684 41.498 40.800 0.024 0.000 0.963 227 D HN 0.038 nan 8.370 nan 0.000 0.506 228 T N 1.195 115.784 114.554 0.058 0.000 2.743 228 T HA 0.119 4.466 4.350 -0.005 0.000 0.293 228 T C 0.161 174.906 174.700 0.075 0.000 0.945 228 T CA -0.285 61.870 62.100 0.092 0.000 1.030 228 T CB 2.011 70.988 68.868 0.181 0.000 0.912 228 T HN -0.030 nan 8.240 nan 0.000 0.483 229 E N 3.230 123.486 120.200 0.093 0.000 2.105 229 E HA 0.341 4.688 4.350 -0.005 0.000 0.285 229 E C -1.143 175.499 176.600 0.068 0.000 1.055 229 E CA -0.574 55.883 56.400 0.095 0.000 0.843 229 E CB 0.367 30.176 29.700 0.181 0.000 1.067 229 E HN 0.341 nan 8.360 nan 0.000 0.398 230 L N 6.792 127.969 121.223 -0.077 0.000 2.377 230 L HA 0.277 4.614 4.340 -0.005 0.000 0.270 230 L C -0.790 175.872 176.870 -0.346 0.000 0.991 230 L CA -0.840 53.892 54.840 -0.181 0.000 0.851 230 L CB 1.466 43.484 42.059 -0.069 0.000 1.218 230 L HN 0.383 nan 8.230 nan 0.000 0.420 231 V N 1.510 121.019 119.914 -0.675 0.000 2.881 231 V HA 0.400 4.517 4.120 -0.005 0.000 0.303 231 V C 0.448 176.336 176.094 -0.343 0.000 1.070 231 V CA -0.676 61.258 62.300 -0.610 0.000 1.074 231 V CB 1.074 32.318 31.823 -0.966 0.000 1.012 231 V HN 0.921 nan 8.190 nan 0.000 0.482 232 E N 1.836 121.902 120.200 -0.224 0.000 2.413 232 E HA 0.085 4.431 4.350 -0.005 0.000 0.263 232 E C -0.134 176.414 176.600 -0.086 0.000 1.015 232 E CA -0.314 56.011 56.400 -0.124 0.000 0.916 232 E CB 0.557 30.206 29.700 -0.085 0.000 0.947 232 E HN 0.889 nan 8.360 nan 0.000 0.440 233 T N 5.467 120.008 114.554 -0.022 0.000 2.829 233 T HA 0.057 4.404 4.350 -0.005 0.000 0.293 233 T C 0.061 174.825 174.700 0.106 0.000 0.970 233 T CA 0.114 62.257 62.100 0.071 0.000 1.168 233 T CB -0.053 68.862 68.868 0.077 0.000 0.911 233 T HN 0.413 nan 8.240 nan 0.000 0.535 234 R N 3.594 124.184 120.500 0.150 0.000 2.711 234 R HA 0.585 4.922 4.340 -0.005 0.000 0.284 234 R C -3.141 173.275 176.300 0.194 0.000 0.968 234 R CA -2.548 53.641 56.100 0.148 0.000 0.924 234 R CB 1.098 31.448 30.300 0.083 0.000 1.162 234 R HN 0.257 nan 8.270 nan 0.000 0.465 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.030 177.189 177.300 -0.135 0.000 1.230 235 P CA -0.137 62.864 63.100 -0.165 0.000 0.776 235 P CB 1.567 33.178 31.700 -0.148 0.000 0.888 236 A N 3.099 125.790 122.820 -0.215 0.000 2.014 236 A HA 0.243 4.559 4.320 -0.005 0.000 0.218 236 A C 1.664 179.190 177.584 -0.097 0.000 1.163 236 A CA 1.530 53.500 52.037 -0.111 0.000 0.652 236 A CB -1.265 17.666 19.000 -0.114 0.000 0.808 236 A HN 0.707 nan 8.150 nan 0.000 0.449 237 G N -0.385 108.331 108.800 -0.139 0.000 2.184 237 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.206 237 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.206 237 G C 0.097 174.938 174.900 -0.099 0.000 0.995 237 G CA 0.711 45.751 45.100 -0.100 0.000 0.651 237 G HN 0.872 nan 8.290 nan 0.000 0.511 238 D N -0.731 119.598 120.400 -0.119 0.000 2.623 238 D HA 0.364 5.000 4.640 -0.005 0.000 0.252 238 D C 1.156 177.389 176.300 -0.112 0.000 1.294 238 D CA -0.269 53.674 54.000 -0.094 0.000 0.824 238 D CB -0.204 40.555 40.800 -0.068 0.000 1.070 238 D HN 0.496 nan 8.370 nan 0.000 0.487 239 R N -1.286 119.114 120.500 -0.168 0.000 3.840 239 R HA -0.150 4.187 4.340 -0.005 0.000 0.464 239 R C 0.262 176.433 176.300 -0.215 0.000 0.986 239 R CA 1.439 57.442 56.100 -0.162 0.000 1.305 239 R CB -2.773 27.498 30.300 -0.048 0.000 1.950 239 R HN 0.547 nan 8.270 nan 0.000 0.526 240 T N -2.199 112.187 114.554 -0.280 0.000 2.897 240 T HA 0.743 5.090 4.350 -0.005 0.000 0.278 240 T C 0.023 174.330 174.700 -0.656 0.000 0.981 240 T CA -0.660 61.285 62.100 -0.258 0.000 0.973 240 T CB 1.285 70.092 68.868 -0.101 0.000 1.092 240 T HN 0.082 nan 8.240 nan 0.000 0.543 241 F N -0.336 119.346 119.950 -0.447 0.000 2.611 241 F HA 0.606 5.107 4.527 -0.042 0.000 0.324 241 F C 0.415 175.722 175.800 -0.823 0.000 1.061 241 F CA -0.986 56.641 58.000 -0.622 0.000 0.954 241 F CB 2.387 40.994 39.000 -0.655 0.000 1.301 241 F HN 0.573 nan 8.300 nan 0.000 0.482 242 Q N 1.005 120.737 119.800 -0.113 0.000 2.451 242 Q HA 0.662 4.999 4.340 -0.005 0.000 0.281 242 Q C -1.427 174.783 176.000 0.350 0.000 1.099 242 Q CA -1.328 54.587 55.803 0.186 0.000 0.806 242 Q CB 3.761 32.654 28.738 0.258 0.000 1.419 242 Q HN 0.520 nan 8.270 nan 0.000 0.427 243 K N 1.242 121.903 120.400 0.434 0.000 2.578 243 K HA 0.434 4.751 4.320 -0.005 0.000 0.269 243 K C -2.006 174.682 176.600 0.146 0.000 0.941 243 K CA -0.593 55.811 56.287 0.196 0.000 0.847 243 K CB 1.867 34.496 32.500 0.216 0.000 1.397 243 K HN 0.752 nan 8.250 nan 0.000 0.422 244 W N 1.047 122.262 121.300 -0.141 0.000 3.031 244 W HA 0.827 5.491 4.660 0.006 0.000 0.337 244 W C -1.809 174.600 176.519 -0.184 0.000 1.187 244 W CA -1.094 56.050 57.345 -0.335 0.000 1.166 244 W CB 1.367 30.262 29.460 -0.941 0.000 1.437 244 W HN 0.664 nan 8.180 nan 0.000 0.551 245 A N 1.437 124.455 122.820 0.329 0.000 2.371 245 A HA 0.886 5.203 4.320 -0.005 0.000 0.311 245 A C -1.307 176.669 177.584 0.653 0.000 1.068 245 A CA -0.582 51.701 52.037 0.410 0.000 0.744 245 A CB 1.346 20.506 19.000 0.266 0.000 1.239 245 A HN 1.248 nan 8.150 nan 0.000 0.435 246 A N 1.164 124.287 122.820 0.506 0.000 2.435 246 A HA 0.853 5.170 4.320 -0.005 0.000 0.304 246 A C -0.522 176.975 177.584 -0.145 0.000 1.064 246 A CA -0.252 51.886 52.037 0.168 0.000 0.727 246 A CB 1.483 20.536 19.000 0.089 0.000 1.284 246 A HN 2.155 nan 8.150 nan 0.000 0.415 247 V N -0.638 118.957 119.914 -0.532 0.000 2.876 247 V HA 0.798 4.914 4.120 -0.005 0.000 0.312 247 V C -0.554 175.235 176.094 -0.508 0.000 1.085 247 V CA -0.881 61.090 62.300 -0.548 0.000 0.945 247 V CB 1.339 32.675 31.823 -0.812 0.000 1.017 247 V HN 0.686 nan 8.190 nan 0.000 0.428 248 V N 4.164 123.862 119.914 -0.359 0.000 2.383 248 V HA 0.655 4.772 4.120 -0.005 0.000 0.275 248 V C 0.253 176.133 176.094 -0.357 0.000 1.036 248 V CA -0.103 62.001 62.300 -0.327 0.000 0.889 248 V CB 1.189 32.888 31.823 -0.206 0.000 0.985 248 V HN 1.104 nan 8.190 nan 0.000 0.459 249 V N 3.839 123.501 119.914 -0.419 0.000 2.823 249 V HA 0.762 4.878 4.120 -0.005 0.000 0.312 249 V C -2.864 173.122 176.094 -0.180 0.000 1.072 249 V CA -2.978 59.081 62.300 -0.402 0.000 0.937 249 V CB 2.175 33.500 31.823 -0.830 0.000 1.013 249 V HN 0.640 nan 8.190 nan 0.000 0.430 250 P HA 0.237 nan 4.420 nan 0.000 0.267 250 P C -0.062 177.262 177.300 0.041 0.000 1.205 250 P CA 0.370 63.489 63.100 0.032 0.000 0.765 250 P CB 0.535 32.288 31.700 0.089 0.000 0.828 251 S N 2.378 118.105 115.700 0.046 0.000 2.552 251 S HA 0.314 4.781 4.470 -0.005 0.000 0.289 251 S C 1.612 176.268 174.600 0.094 0.000 1.304 251 S CA 1.149 59.391 58.200 0.069 0.000 1.063 251 S CB -0.466 62.776 63.200 0.070 0.000 0.848 251 S HN 0.902 nan 8.310 nan 0.000 0.499 252 G N 2.692 111.559 108.800 0.113 0.000 2.179 252 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.260 252 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.260 252 G C 0.230 175.209 174.900 0.132 0.000 0.977 252 G CA 0.298 45.468 45.100 0.117 0.000 0.641 252 G HN 0.702 nan 8.290 nan 0.000 0.533 253 E N -0.234 120.058 120.200 0.152 0.000 2.558 253 E HA 0.227 4.573 4.350 -0.005 0.000 0.205 253 E C 1.435 178.211 176.600 0.293 0.000 1.006 253 E CA 0.002 56.520 56.400 0.197 0.000 0.961 253 E CB 0.242 30.066 29.700 0.207 0.000 1.044 253 E HN 0.541 nan 8.360 nan 0.000 0.465 254 E N 0.835 121.191 120.200 0.261 0.000 2.153 254 E HA -0.173 4.173 4.350 -0.005 0.000 0.194 254 E C 1.793 178.624 176.600 0.385 0.000 0.988 254 E CA 0.780 57.369 56.400 0.315 0.000 0.811 254 E CB 0.092 30.005 29.700 0.355 0.000 0.746 254 E HN 0.078 nan 8.360 nan 0.000 0.466 255 Q N 0.236 120.210 119.800 0.290 0.000 2.291 255 Q HA -0.059 4.278 4.340 -0.005 0.000 0.205 255 Q C 1.792 177.913 176.000 0.201 0.000 0.970 255 Q CA 0.922 56.858 55.803 0.222 0.000 0.876 255 Q CB -0.005 28.817 28.738 0.139 0.000 0.935 255 Q HN 0.309 nan 8.270 nan 0.000 0.455 256 R N -0.972 119.646 120.500 0.196 0.000 2.189 256 R HA -0.069 4.268 4.340 -0.005 0.000 0.223 256 R C 0.067 176.357 176.300 -0.017 0.000 1.092 256 R CA 0.459 56.581 56.100 0.037 0.000 0.989 256 R CB 0.123 30.369 30.300 -0.090 0.000 0.876 256 R HN 0.138 nan 8.270 nan 0.000 0.457 257 Y N 0.339 120.752 120.300 0.189 0.000 2.323 257 Y HA 0.186 4.733 4.550 -0.005 0.000 0.331 257 Y C 0.501 176.655 175.900 0.424 0.000 1.092 257 Y CA -0.595 57.682 58.100 0.295 0.000 1.150 257 Y CB 1.734 40.310 38.460 0.194 0.000 1.200 257 Y HN -0.117 nan 8.280 nan 0.000 0.472 258 T N -0.500 114.398 114.554 0.572 0.000 2.861 258 T HA 0.468 4.814 4.350 -0.005 0.000 0.287 258 T C -0.909 173.822 174.700 0.052 0.000 1.003 258 T CA -0.846 61.422 62.100 0.280 0.000 0.977 258 T CB 1.064 70.023 68.868 0.151 0.000 0.996 258 T HN 0.757 nan 8.240 nan 0.000 0.448 259 c N 3.283 121.597 118.600 -0.476 0.000 2.358 259 c HA 0.743 5.310 4.570 -0.005 0.000 0.342 259 c C -0.727 173.008 174.090 -0.592 0.000 1.234 259 c CA -0.183 55.652 56.329 -0.824 0.000 1.969 259 c CB -0.805 41.021 42.510 -1.140 0.000 2.346 259 c HN 1.054 nan 8.230 nan 0.000 0.525 260 H N 2.336 121.230 119.070 -0.293 0.000 2.529 260 H HA 0.633 5.185 4.556 -0.006 0.000 0.348 260 H C -0.706 174.529 175.328 -0.156 0.000 1.079 260 H CA -0.351 55.600 56.048 -0.161 0.000 1.198 260 H CB 1.697 31.402 29.762 -0.096 0.000 1.521 260 H HN 0.478 nan 8.280 nan 0.000 0.514 261 V N 3.793 123.687 119.914 -0.034 0.000 2.483 261 V HA 0.325 4.442 4.120 -0.005 0.000 0.297 261 V C -0.554 175.524 176.094 -0.027 0.000 1.027 261 V CA -0.782 61.480 62.300 -0.064 0.000 0.855 261 V CB 1.603 33.370 31.823 -0.094 0.000 0.995 261 V HN 0.753 nan 8.190 nan 0.000 0.424 262 Q N 4.016 123.796 119.800 -0.032 0.000 2.333 262 Q HA 0.623 4.960 4.340 -0.005 0.000 0.267 262 Q C -1.131 174.873 176.000 0.006 0.000 1.012 262 Q CA -0.588 55.207 55.803 -0.013 0.000 0.824 262 Q CB 2.536 31.258 28.738 -0.026 0.000 1.290 262 Q HN 0.817 nan 8.270 nan 0.000 0.449 263 H N 1.349 120.363 119.070 -0.094 0.000 3.112 263 H HA 0.019 4.570 4.556 -0.009 0.000 0.347 263 H C -0.061 175.241 175.328 -0.043 0.000 1.188 263 H CA -0.159 55.828 56.048 -0.102 0.000 1.240 263 H CB 1.908 31.577 29.762 -0.155 0.000 1.920 263 H HN 0.911 nan 8.280 nan 0.000 0.535 264 E N 2.569 122.507 120.200 -0.437 0.000 2.147 264 E HA -0.149 4.198 4.350 -0.005 0.000 0.199 264 E C 1.362 177.975 176.600 0.022 0.000 1.005 264 E CA 1.742 58.020 56.400 -0.204 0.000 0.810 264 E CB -0.241 29.294 29.700 -0.274 0.000 0.736 264 E HN 0.762 nan 8.360 nan 0.000 0.460 265 G N 0.271 109.225 108.800 0.257 0.000 2.848 265 G HA2 0.053 4.010 3.960 -0.005 0.000 0.208 265 G HA3 0.053 4.010 3.960 -0.005 0.000 0.208 265 G C 0.487 175.500 174.900 0.189 0.000 1.152 265 G CA -0.227 45.038 45.100 0.275 0.000 0.789 265 G HN 0.081 nan 8.290 nan 0.000 0.531 266 L N 1.579 122.900 121.223 0.164 0.000 2.276 266 L HA 0.294 4.631 4.340 -0.005 0.000 0.286 266 L C -1.283 175.622 176.870 0.057 0.000 1.024 266 L CA -1.692 53.203 54.840 0.092 0.000 0.826 266 L CB 2.407 44.513 42.059 0.077 0.000 1.211 266 L HN -0.046 nan 8.230 nan 0.000 0.422 267 P HA 0.040 nan 4.420 nan 0.000 0.245 267 P C 0.019 177.333 177.300 0.024 0.000 1.206 267 P CA 0.280 63.399 63.100 0.032 0.000 0.781 267 P CB 0.494 32.213 31.700 0.032 0.000 0.994 268 K N 0.423 120.838 120.400 0.025 0.000 2.435 268 K HA 0.536 4.853 4.320 -0.005 0.000 0.251 268 K C -2.823 173.790 176.600 0.022 0.000 0.954 268 K CA -1.745 54.554 56.287 0.021 0.000 0.820 268 K CB 1.013 33.524 32.500 0.019 0.000 1.292 268 K HN -0.009 nan 8.250 nan 0.000 0.436 269 P HA 0.132 nan 4.420 nan 0.000 0.265 269 P C -0.768 176.545 177.300 0.022 0.000 1.193 269 P CA -0.162 62.957 63.100 0.032 0.000 0.765 269 P CB 0.421 32.149 31.700 0.045 0.000 0.823 270 L N 3.126 124.355 121.223 0.010 0.000 2.341 270 L HA 0.433 4.770 4.340 -0.005 0.000 0.278 270 L C -0.470 176.342 176.870 -0.095 0.000 1.005 270 L CA -0.225 54.598 54.840 -0.028 0.000 0.818 270 L CB 1.782 43.824 42.059 -0.028 0.000 1.259 270 L HN 0.390 nan 8.230 nan 0.000 0.418 271 T N 5.180 119.646 114.554 -0.147 0.000 2.879 271 T HA 0.641 4.988 4.350 -0.005 0.000 0.290 271 T C -0.710 173.867 174.700 -0.206 0.000 0.993 271 T CA -0.453 61.453 62.100 -0.324 0.000 0.975 271 T CB 1.762 70.444 68.868 -0.310 0.000 0.981 271 T HN 0.253 nan 8.240 nan 0.000 0.439 272 L N 2.210 123.295 121.223 -0.231 0.000 2.354 272 L HA 0.745 5.082 4.340 -0.005 0.000 0.264 272 L C 0.230 177.080 176.870 -0.032 0.000 1.008 272 L CA -0.950 53.833 54.840 -0.096 0.000 0.819 272 L CB 1.785 43.812 42.059 -0.054 0.000 1.339 272 L HN 0.401 nan 8.230 nan 0.000 0.420 273 R N -0.376 120.169 120.500 0.075 0.000 2.919 273 R HA 0.414 4.751 4.340 -0.005 0.000 0.260 273 R C -1.495 174.972 176.300 0.279 0.000 1.067 273 R CA -0.839 55.386 56.100 0.208 0.000 1.003 273 R CB 1.509 31.913 30.300 0.174 0.000 1.192 273 R HN 0.626 nan 8.270 nan 0.000 0.488 274 W N 2.206 123.611 121.300 0.175 0.000 2.210 274 W HA 0.052 4.709 4.660 -0.005 0.000 0.330 274 W C -0.688 175.874 176.519 0.072 0.000 1.334 274 W CA 0.053 57.477 57.345 0.132 0.000 1.227 274 W CB 0.535 30.071 29.460 0.127 0.000 1.178 274 W HN 0.361 nan 8.180 nan 0.000 0.560 275 E N 7.866 127.796 120.200 -0.451 0.000 2.145 275 E HA 0.230 4.577 4.350 -0.005 0.000 0.262 275 E C -1.806 174.281 176.600 -0.854 0.000 0.883 275 E CA -1.683 54.394 56.400 -0.539 0.000 0.748 275 E CB 1.250 30.829 29.700 -0.202 0.000 1.140 275 E HN 0.312 nan 8.360 nan 0.000 0.417 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.673 63.100 -0.711 0.000 0.800 276 P CB 0.000 31.243 31.700 -0.761 0.000 0.726