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 3mgo_1_J 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.775 174.900 -0.208 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 S N -0.277 115.252 115.700 -0.286 0.000 2.617 2 S HA 0.690 5.156 4.470 -0.007 0.000 0.269 2 S C -0.529 173.731 174.600 -0.568 0.000 1.292 2 S CA -0.376 57.667 58.200 -0.262 0.000 1.010 2 S CB 0.308 63.429 63.200 -0.132 0.000 0.944 2 S HN 0.551 nan 8.310 nan 0.000 0.536 3 H N 0.181 119.232 119.070 -0.032 0.000 2.977 3 H HA 0.631 5.182 4.556 -0.008 0.000 0.350 3 H C -0.882 174.416 175.328 -0.051 0.000 1.238 3 H CA -0.647 55.361 56.048 -0.068 0.000 1.124 3 H CB 1.646 31.303 29.762 -0.175 0.000 1.866 3 H HN 0.733 nan 8.280 nan 0.000 0.550 4 S N 0.595 116.366 115.700 0.118 0.000 2.547 4 S HA 0.531 4.997 4.470 -0.007 0.000 0.270 4 S C -1.004 173.671 174.600 0.125 0.000 1.150 4 S CA -0.957 57.302 58.200 0.099 0.000 0.850 4 S CB 2.561 65.812 63.200 0.084 0.000 1.118 4 S HN 0.606 nan 8.310 nan 0.000 0.461 5 M N 2.168 121.859 119.600 0.151 0.000 2.465 5 M HA 0.688 5.164 4.480 -0.007 0.000 0.316 5 M C -1.446 174.954 176.300 0.168 0.000 1.121 5 M CA -0.380 55.037 55.300 0.194 0.000 0.934 5 M CB 1.554 34.310 32.600 0.259 0.000 1.692 5 M HN 0.819 nan 8.290 nan 0.000 0.444 6 R N 3.295 123.836 120.500 0.067 0.000 2.651 6 R HA 0.426 4.762 4.340 -0.007 0.000 0.278 6 R C -2.168 173.857 176.300 -0.459 0.000 1.010 6 R CA -0.621 55.367 56.100 -0.186 0.000 0.896 6 R CB 1.996 32.075 30.300 -0.370 0.000 1.211 6 R HN 0.738 nan 8.270 nan 0.000 0.456 7 Y N 1.302 121.246 120.300 -0.593 0.000 2.376 7 Y HA 0.477 5.022 4.550 -0.008 0.000 0.340 7 Y C -0.396 174.784 175.900 -1.199 0.000 0.965 7 Y CA -0.586 57.031 58.100 -0.806 0.000 1.078 7 Y CB 1.593 39.551 38.460 -0.837 0.000 1.193 7 Y HN 0.372 nan 8.280 nan 0.000 0.452 8 F N 3.907 123.501 119.950 -0.593 0.000 2.444 8 F HA 0.546 5.069 4.527 -0.007 0.000 0.342 8 F C -1.037 174.356 175.800 -0.678 0.000 1.121 8 F CA -1.000 56.714 58.000 -0.476 0.000 0.997 8 F CB 0.853 39.722 39.000 -0.217 0.000 1.130 8 F HN 0.220 nan 8.300 nan 0.000 0.454 9 F N 1.009 120.983 119.950 0.039 0.000 2.467 9 F HA 0.582 5.105 4.527 -0.007 0.000 0.336 9 F C 0.003 175.768 175.800 -0.058 0.000 1.123 9 F CA -0.874 57.063 58.000 -0.104 0.000 0.964 9 F CB 2.117 41.069 39.000 -0.079 0.000 1.136 9 F HN 0.232 nan 8.300 nan 0.000 0.447 10 T N 1.533 116.081 114.554 -0.010 0.000 2.812 10 T HA 0.436 4.782 4.350 -0.007 0.000 0.282 10 T C -0.792 173.957 174.700 0.082 0.000 0.990 10 T CA -0.777 61.357 62.100 0.057 0.000 0.960 10 T CB 1.551 70.424 68.868 0.010 0.000 0.948 10 T HN 0.489 nan 8.240 nan 0.000 0.438 11 S N 2.710 118.558 115.700 0.246 0.000 2.596 11 S HA 0.639 5.104 4.470 -0.007 0.000 0.318 11 S C -0.819 173.927 174.600 0.243 0.000 1.097 11 S CA -0.540 57.855 58.200 0.325 0.000 1.080 11 S CB 0.470 63.971 63.200 0.500 0.000 0.991 11 S HN 0.486 nan 8.310 nan 0.000 0.471 12 V N 5.368 125.394 119.914 0.187 0.000 2.376 12 V HA 0.450 4.565 4.120 -0.007 0.000 0.287 12 V C 0.360 176.532 176.094 0.131 0.000 1.015 12 V CA -0.852 61.529 62.300 0.136 0.000 0.834 12 V CB 1.356 33.228 31.823 0.081 0.000 1.001 12 V HN 0.982 nan 8.190 nan 0.000 0.428 13 S N 5.515 121.300 115.700 0.141 0.000 2.572 13 S HA 0.493 4.959 4.470 -0.007 0.000 0.279 13 S C 0.012 174.664 174.600 0.086 0.000 1.341 13 S CA -0.596 57.679 58.200 0.126 0.000 1.043 13 S CB 0.516 63.809 63.200 0.155 0.000 0.887 13 S HN 0.775 nan 8.310 nan 0.000 0.516 14 R N 1.196 121.740 120.500 0.073 0.000 2.513 14 R HA 0.356 4.691 4.340 -0.007 0.000 0.283 14 R C -3.221 173.108 176.300 0.047 0.000 1.535 14 R CA -1.845 54.285 56.100 0.050 0.000 1.315 14 R CB 0.572 30.898 30.300 0.042 0.000 1.163 14 R HN 0.389 nan 8.270 nan 0.000 0.573 15 P HA -0.053 nan 4.420 nan 0.000 0.260 15 P C 0.921 178.240 177.300 0.032 0.000 1.172 15 P CA 1.239 64.366 63.100 0.044 0.000 0.760 15 P CB 0.645 32.372 31.700 0.045 0.000 0.773 16 G N 3.400 112.217 108.800 0.030 0.000 2.155 16 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.257 16 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.257 16 G C 0.635 175.547 174.900 0.021 0.000 0.983 16 G CA -0.138 44.976 45.100 0.023 0.000 0.676 16 G HN 0.611 nan 8.290 nan 0.000 0.528 17 R N -0.341 120.174 120.500 0.025 0.000 2.659 17 R HA 0.469 4.805 4.340 -0.007 0.000 0.418 17 R C 1.280 177.597 176.300 0.028 0.000 1.076 17 R CA 0.358 56.472 56.100 0.023 0.000 1.093 17 R CB 0.587 30.900 30.300 0.022 0.000 1.400 17 R HN 1.400 nan 8.270 nan 0.000 0.583 18 G N 1.599 110.416 108.800 0.030 0.000 2.527 18 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.227 18 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.227 18 G C -0.645 174.280 174.900 0.042 0.000 1.291 18 G CA -0.720 44.399 45.100 0.032 0.000 0.904 18 G HN 0.197 nan 8.290 nan 0.000 0.577 19 E N 2.285 122.513 120.200 0.047 0.000 2.398 19 E HA 0.314 4.660 4.350 -0.007 0.000 0.263 19 E C -1.840 174.808 176.600 0.080 0.000 1.046 19 E CA -0.937 55.499 56.400 0.061 0.000 0.908 19 E CB 0.416 30.153 29.700 0.061 0.000 0.963 19 E HN 0.447 nan 8.360 nan 0.000 0.431 20 P HA 0.058 nan 4.420 nan 0.000 0.269 20 P C -0.040 177.355 177.300 0.159 0.000 1.209 20 P CA -0.263 62.914 63.100 0.128 0.000 0.776 20 P CB 0.546 32.339 31.700 0.155 0.000 0.876 21 R N 2.483 123.070 120.500 0.145 0.000 2.537 21 R HA 0.279 4.615 4.340 -0.007 0.000 0.280 21 R C -1.175 175.277 176.300 0.252 0.000 1.058 21 R CA 0.218 56.410 56.100 0.154 0.000 1.057 21 R CB -0.654 29.699 30.300 0.089 0.000 0.973 21 R HN 0.436 nan 8.270 nan 0.000 0.438 22 F N 5.795 125.809 119.950 0.107 0.000 2.539 22 F HA 0.558 5.080 4.527 -0.007 0.000 0.318 22 F C -1.267 174.631 175.800 0.164 0.000 1.135 22 F CA -0.966 57.124 58.000 0.150 0.000 0.915 22 F CB 1.109 40.227 39.000 0.198 0.000 1.176 22 F HN 0.413 nan 8.300 nan 0.000 0.440 23 I N 5.733 125.976 120.570 -0.546 0.000 2.499 23 I HA 0.682 4.847 4.170 -0.007 0.000 0.288 23 I C -0.862 174.932 176.117 -0.539 0.000 1.048 23 I CA -0.839 60.227 61.300 -0.389 0.000 1.062 23 I CB 1.905 39.797 38.000 -0.180 0.000 1.238 23 I HN 0.752 nan 8.210 nan 0.000 0.426 24 A N 6.282 128.915 122.820 -0.311 0.000 2.355 24 A HA 0.914 5.230 4.320 -0.007 0.000 0.317 24 A C -0.844 176.661 177.584 -0.131 0.000 1.094 24 A CA -0.593 51.314 52.037 -0.217 0.000 0.764 24 A CB 1.739 20.790 19.000 0.085 0.000 1.230 24 A HN 0.619 nan 8.150 nan 0.000 0.448 25 V N -0.228 119.574 119.914 -0.187 0.000 2.760 25 V HA 0.938 5.054 4.120 -0.007 0.000 0.309 25 V C 0.083 176.044 176.094 -0.222 0.000 1.077 25 V CA -0.088 62.114 62.300 -0.165 0.000 0.910 25 V CB 1.315 33.090 31.823 -0.081 0.000 1.008 25 V HN 1.443 nan 8.190 nan 0.000 0.424 26 G N 2.421 110.907 108.800 -0.524 0.000 2.389 26 G HA2 0.695 4.650 3.960 -0.007 0.000 0.328 26 G HA3 0.695 4.650 3.960 -0.007 0.000 0.328 26 G C -1.818 172.776 174.900 -0.510 0.000 1.133 26 G CA -0.666 43.901 45.100 -0.889 0.000 0.891 26 G HN 0.728 nan 8.290 nan 0.000 0.485 27 Y N 0.076 120.379 120.300 0.005 0.000 2.477 27 Y HA 0.457 5.002 4.550 -0.008 0.000 0.347 27 Y C -0.257 175.859 175.900 0.359 0.000 0.981 27 Y CA -0.701 57.581 58.100 0.304 0.000 1.033 27 Y CB 2.960 41.579 38.460 0.265 0.000 1.245 27 Y HN 0.369 nan 8.280 nan 0.000 0.455 28 V N 4.700 124.912 119.914 0.497 0.000 2.334 28 V HA 0.288 4.403 4.120 -0.007 0.000 0.281 28 V C -0.248 176.041 176.094 0.326 0.000 1.016 28 V CA -0.690 61.776 62.300 0.277 0.000 0.832 28 V CB 0.670 32.538 31.823 0.075 0.000 0.999 28 V HN 0.994 nan 8.190 nan 0.000 0.439 29 D N 3.356 123.913 120.400 0.262 0.000 3.845 29 D HA -0.231 4.405 4.640 -0.007 0.000 0.144 29 D C 0.500 176.974 176.300 0.291 0.000 0.889 29 D CA 1.787 55.923 54.000 0.227 0.000 1.096 29 D CB -0.331 40.613 40.800 0.240 0.000 0.515 29 D HN 0.684 nan 8.370 nan 0.000 0.525 30 D N 0.819 121.428 120.400 0.348 0.000 2.491 30 D HA 0.194 4.829 4.640 -0.007 0.000 0.228 30 D C -0.386 176.325 176.300 0.685 0.000 1.183 30 D CA 0.384 54.656 54.000 0.452 0.000 0.827 30 D CB 0.275 41.280 40.800 0.342 0.000 0.989 30 D HN 0.037 nan 8.370 nan 0.000 0.494 31 T N 0.810 115.749 114.554 0.643 0.000 2.847 31 T HA 0.155 4.500 4.350 -0.007 0.000 0.291 31 T C -0.099 174.793 174.700 0.319 0.000 0.998 31 T CA -0.578 61.811 62.100 0.482 0.000 0.967 31 T CB 2.533 71.670 68.868 0.448 0.000 0.954 31 T HN -0.023 nan 8.240 nan 0.000 0.441 32 Q N 2.603 122.356 119.800 -0.079 0.000 2.332 32 Q HA 0.276 4.612 4.340 -0.007 0.000 0.263 32 Q C -0.154 175.750 176.000 -0.159 0.000 0.979 32 Q CA -0.051 55.410 55.803 -0.569 0.000 0.885 32 Q CB 0.344 28.602 28.738 -0.801 0.000 1.218 32 Q HN 0.816 nan 8.270 nan 0.000 0.405 33 F N 2.414 122.155 119.950 -0.349 0.000 2.819 33 F HA 0.313 4.836 4.527 -0.006 0.000 0.325 33 F C -0.475 175.166 175.800 -0.266 0.000 1.041 33 F CA -0.274 57.483 58.000 -0.406 0.000 1.184 33 F CB 0.281 38.931 39.000 -0.582 0.000 1.019 33 F HN 0.211 nan 8.300 nan 0.000 0.590 34 V N 0.341 119.769 119.914 -0.810 0.000 3.206 34 V HA 0.949 5.064 4.120 -0.007 0.000 0.305 34 V C -1.192 174.718 176.094 -0.307 0.000 1.257 34 V CA -1.151 60.895 62.300 -0.423 0.000 1.057 34 V CB 1.995 33.604 31.823 -0.356 0.000 1.075 34 V HN 0.605 nan 8.190 nan 0.000 0.443 35 R N 0.994 121.434 120.500 -0.099 0.000 2.709 35 R HA 0.800 5.135 4.340 -0.007 0.000 0.270 35 R C -1.976 174.390 176.300 0.111 0.000 1.038 35 R CA -0.571 55.503 56.100 -0.044 0.000 0.872 35 R CB 1.180 31.415 30.300 -0.109 0.000 1.259 35 R HN 1.185 nan 8.270 nan 0.000 0.473 36 F N 1.306 121.237 119.950 -0.031 0.000 2.573 36 F HA 0.501 5.024 4.527 -0.007 0.000 0.316 36 F C -1.558 174.253 175.800 0.020 0.000 1.148 36 F CA -0.639 57.381 58.000 0.034 0.000 0.940 36 F CB 2.265 41.346 39.000 0.134 0.000 1.214 36 F HN 0.697 nan 8.300 nan 0.000 0.448 37 D N 3.232 123.266 120.400 -0.611 0.000 2.440 37 D HA 0.182 4.817 4.640 -0.007 0.000 0.239 37 D C 0.845 176.805 176.300 -0.567 0.000 1.084 37 D CA 0.060 53.814 54.000 -0.410 0.000 0.843 37 D CB 1.965 42.618 40.800 -0.245 0.000 1.097 37 D HN 0.567 nan 8.370 nan 0.000 0.531 38 S N 2.621 118.179 115.700 -0.237 0.000 2.419 38 S HA -0.201 4.265 4.470 -0.007 0.000 0.235 38 S C 0.999 175.554 174.600 -0.075 0.000 1.019 38 S CA 0.970 59.141 58.200 -0.048 0.000 0.982 38 S CB 0.052 63.411 63.200 0.264 0.000 0.789 38 S HN 0.381 nan 8.310 nan 0.000 0.490 39 D N 1.912 122.262 120.400 -0.084 0.000 2.349 39 D HA 0.435 5.071 4.640 -0.007 0.000 0.215 39 D C 0.795 177.039 176.300 -0.093 0.000 1.016 39 D CA 0.607 54.570 54.000 -0.060 0.000 0.870 39 D CB 0.041 40.819 40.800 -0.037 0.000 0.917 39 D HN 0.620 nan 8.370 nan 0.000 0.524 40 A N 0.259 122.983 122.820 -0.160 0.000 2.332 40 A HA 0.561 4.876 4.320 -0.007 0.000 0.258 40 A C 1.449 178.959 177.584 -0.124 0.000 1.087 40 A CA 0.244 52.189 52.037 -0.153 0.000 0.802 40 A CB 0.735 19.611 19.000 -0.207 0.000 1.042 40 A HN 0.120 nan 8.150 nan 0.000 0.489 41 A N 0.587 123.353 122.820 -0.091 0.000 1.970 41 A HA 0.034 4.350 4.320 -0.007 0.000 0.216 41 A C 2.327 179.880 177.584 -0.052 0.000 1.170 41 A CA 1.882 53.883 52.037 -0.060 0.000 0.645 41 A CB -0.915 18.057 19.000 -0.047 0.000 0.816 41 A HN 1.549 nan 8.150 nan 0.000 0.447 42 S N -1.643 114.015 115.700 -0.070 0.000 2.383 42 S HA -0.146 4.319 4.470 -0.007 0.000 0.227 42 S C 0.853 175.451 174.600 -0.003 0.000 1.026 42 S CA 1.078 59.252 58.200 -0.044 0.000 0.981 42 S CB -0.279 62.883 63.200 -0.064 0.000 0.818 42 S HN 0.510 nan 8.310 nan 0.000 0.472 43 Q N 0.545 120.325 119.800 -0.034 0.000 2.468 43 Q HA -0.120 4.216 4.340 -0.007 0.000 0.289 43 Q C -0.572 175.622 176.000 0.322 0.000 1.299 43 Q CA 0.897 56.762 55.803 0.103 0.000 0.838 43 Q CB -1.496 27.322 28.738 0.134 0.000 1.195 43 Q HN 0.726 nan 8.270 nan 0.000 0.456 44 R N -0.492 120.160 120.500 0.254 0.000 2.771 44 R HA 0.532 4.868 4.340 -0.007 0.000 0.274 44 R C -0.089 176.458 176.300 0.411 0.000 0.987 44 R CA -1.281 55.007 56.100 0.314 0.000 0.908 44 R CB 1.096 31.467 30.300 0.119 0.000 1.213 44 R HN 0.123 nan 8.270 nan 0.000 0.468 45 M N 2.098 121.943 119.600 0.408 0.000 2.246 45 M HA 0.084 4.560 4.480 -0.007 0.000 0.350 45 M C -0.648 175.768 176.300 0.194 0.000 1.406 45 M CA 1.082 56.612 55.300 0.382 0.000 1.089 45 M CB 0.342 33.181 32.600 0.398 0.000 1.782 45 M HN 0.348 nan 8.290 nan 0.000 0.457 46 E N 6.617 126.852 120.200 0.059 0.000 2.207 46 E HA 0.525 4.871 4.350 -0.007 0.000 0.270 46 E C -2.524 173.979 176.600 -0.163 0.000 0.927 46 E CA -2.163 54.105 56.400 -0.220 0.000 0.799 46 E CB 1.087 30.681 29.700 -0.177 0.000 1.172 46 E HN 0.464 nan 8.360 nan 0.000 0.404 47 P HA 0.146 nan 4.420 nan 0.000 0.275 47 P C -0.201 177.022 177.300 -0.130 0.000 1.228 47 P CA -0.303 62.765 63.100 -0.054 0.000 0.786 47 P CB 1.020 32.656 31.700 -0.106 0.000 0.927 48 R N 0.449 120.859 120.500 -0.149 0.000 2.541 48 R HA 0.456 4.792 4.340 -0.007 0.000 0.332 48 R C 0.047 176.222 176.300 -0.207 0.000 0.951 48 R CA -0.195 55.798 56.100 -0.178 0.000 1.136 48 R CB 0.725 30.905 30.300 -0.200 0.000 1.449 48 R HN 0.550 nan 8.270 nan 0.000 0.531 49 A N 1.606 124.238 122.820 -0.312 0.000 2.414 49 A HA 0.597 4.913 4.320 -0.007 0.000 0.306 49 A C -2.068 175.240 177.584 -0.461 0.000 1.054 49 A CA -1.325 50.442 52.037 -0.451 0.000 0.724 49 A CB 1.880 20.381 19.000 -0.832 0.000 1.267 49 A HN -0.197 nan 8.150 nan 0.000 0.418 50 P HA -0.145 nan 4.420 nan 0.000 0.218 50 P C 1.185 178.459 177.300 -0.043 0.000 1.148 50 P CA 1.418 64.459 63.100 -0.097 0.000 0.822 50 P CB -0.105 31.599 31.700 0.007 0.000 0.784 51 W N -0.862 120.459 121.300 0.035 0.000 2.800 51 W HA 0.163 4.820 4.660 -0.005 0.000 0.249 51 W C 1.168 177.707 176.519 0.034 0.000 1.294 51 W CA -0.270 57.091 57.345 0.027 0.000 1.402 51 W CB -1.086 28.376 29.460 0.004 0.000 1.126 51 W HN -0.150 nan 8.180 nan 0.000 0.652 52 I N 1.617 122.011 120.570 -0.294 0.000 3.603 52 I HA 0.017 4.183 4.170 -0.007 0.000 0.297 52 I C 1.994 178.178 176.117 0.112 0.000 1.269 52 I CA 0.819 62.022 61.300 -0.163 0.000 1.361 52 I CB -0.240 37.524 38.000 -0.393 0.000 1.063 52 I HN -0.150 nan 8.210 nan 0.000 0.448 53 E N 0.206 120.479 120.200 0.122 0.000 2.409 53 E HA -0.235 4.110 4.350 -0.007 0.000 0.198 53 E C 1.751 178.486 176.600 0.224 0.000 1.024 53 E CA 0.799 57.330 56.400 0.219 0.000 0.861 53 E CB -0.039 29.708 29.700 0.079 0.000 0.788 53 E HN 0.700 nan 8.360 nan 0.000 0.521 54 Q N 0.795 120.694 119.800 0.166 0.000 2.389 54 Q HA 0.001 4.337 4.340 -0.007 0.000 0.204 54 Q C 0.230 176.308 176.000 0.131 0.000 0.944 54 Q CA 0.334 56.221 55.803 0.141 0.000 0.908 54 Q CB 0.174 28.986 28.738 0.123 0.000 1.002 54 Q HN 0.000 nan 8.270 nan 0.000 0.493 55 E N 1.883 122.132 120.200 0.081 0.000 2.414 55 E HA 0.107 4.453 4.350 -0.007 0.000 0.263 55 E C 0.251 176.941 176.600 0.150 0.000 1.000 55 E CA 0.652 57.020 56.400 -0.052 0.000 0.914 55 E CB 0.792 30.102 29.700 -0.650 0.000 0.948 55 E HN 0.399 nan 8.360 nan 0.000 0.444 56 G N 2.967 111.863 108.800 0.159 0.000 2.588 56 G HA2 0.142 4.098 3.960 -0.007 0.000 0.278 56 G HA3 0.142 4.098 3.960 -0.007 0.000 0.278 56 G C -1.605 173.504 174.900 0.349 0.000 1.307 56 G CA -0.852 44.391 45.100 0.239 0.000 1.016 56 G HN 0.304 nan 8.290 nan 0.000 0.503 57 P HA -0.056 nan 4.420 nan 0.000 0.220 57 P C 1.605 179.064 177.300 0.266 0.000 1.148 57 P CA 0.702 63.996 63.100 0.323 0.000 0.803 57 P CB 0.287 32.110 31.700 0.205 0.000 0.782 58 E N -1.031 119.291 120.200 0.205 0.000 2.077 58 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 58 E C 1.898 178.582 176.600 0.139 0.000 0.989 58 E CA 1.183 57.676 56.400 0.155 0.000 0.800 58 E CB -0.704 29.082 29.700 0.144 0.000 0.746 58 E HN 0.273 nan 8.360 nan 0.000 0.452 59 Y N -0.721 119.583 120.300 0.005 0.000 2.145 59 Y HA -0.225 4.321 4.550 -0.007 0.000 0.286 59 Y C 2.058 177.852 175.900 -0.177 0.000 1.145 59 Y CA 2.147 60.159 58.100 -0.146 0.000 1.148 59 Y CB -0.615 37.666 38.460 -0.299 0.000 0.981 59 Y HN 0.033 nan 8.280 nan 0.000 0.507 60 W N 0.621 122.063 121.300 0.237 0.000 2.418 60 W HA -0.112 4.545 4.660 -0.006 0.000 0.292 60 W C 2.057 178.590 176.519 0.023 0.000 1.213 60 W CA 0.840 58.262 57.345 0.129 0.000 1.283 60 W CB -0.318 29.247 29.460 0.176 0.000 1.119 60 W HN 0.052 nan 8.180 nan 0.000 0.542 61 D N -0.307 120.237 120.400 0.241 0.000 2.097 61 D HA -0.139 4.497 4.640 -0.007 0.000 0.195 61 D C 2.396 178.717 176.300 0.035 0.000 0.989 61 D CA 1.900 55.977 54.000 0.128 0.000 0.827 61 D CB -1.142 39.723 40.800 0.109 0.000 0.966 61 D HN 0.165 nan 8.370 nan 0.000 0.456 62 G N 0.967 109.750 108.800 -0.028 0.000 2.433 62 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.216 62 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.216 62 G C 1.482 176.280 174.900 -0.170 0.000 1.186 62 G CA 0.573 45.611 45.100 -0.104 0.000 0.779 62 G HN 0.140 nan 8.290 nan 0.000 0.543 63 E N 0.420 120.452 120.200 -0.280 0.000 2.153 63 E HA -0.088 4.258 4.350 -0.007 0.000 0.194 63 E C 2.710 179.232 176.600 -0.130 0.000 0.988 63 E CA 1.239 57.467 56.400 -0.286 0.000 0.811 63 E CB -0.736 28.700 29.700 -0.441 0.000 0.746 63 E HN 0.340 nan 8.360 nan 0.000 0.466 64 T N 1.039 115.579 114.554 -0.024 0.000 2.777 64 T HA -0.093 4.253 4.350 -0.007 0.000 0.266 64 T C 1.946 176.590 174.700 -0.094 0.000 1.040 64 T CA 0.979 63.078 62.100 -0.001 0.000 1.141 64 T CB -0.021 68.909 68.868 0.104 0.000 0.868 64 T HN 0.145 nan 8.240 nan 0.000 0.444 65 R N 0.925 121.381 120.500 -0.072 0.000 2.066 65 R HA 0.009 4.345 4.340 -0.007 0.000 0.232 65 R C 2.549 178.782 176.300 -0.113 0.000 1.131 65 R CA 1.194 57.246 56.100 -0.080 0.000 0.955 65 R CB -0.132 30.136 30.300 -0.052 0.000 0.851 65 R HN 0.343 nan 8.270 nan 0.000 0.432 66 K N 0.178 120.503 120.400 -0.125 0.000 2.148 66 K HA -0.069 4.247 4.320 -0.007 0.000 0.204 66 K C 2.015 178.542 176.600 -0.122 0.000 1.050 66 K CA 0.832 57.058 56.287 -0.102 0.000 0.942 66 K CB -0.100 32.320 32.500 -0.133 0.000 0.724 66 K HN 0.022 nan 8.250 nan 0.000 0.446 67 V N 1.554 121.313 119.914 -0.257 0.000 2.719 67 V HA -0.181 3.935 4.120 -0.007 0.000 0.252 67 V C 1.715 177.555 176.094 -0.422 0.000 1.065 67 V CA 1.612 63.711 62.300 -0.336 0.000 1.086 67 V CB -0.141 31.466 31.823 -0.360 0.000 0.700 67 V HN 0.221 nan 8.190 nan 0.000 0.467 68 K N 0.013 120.163 120.400 -0.417 0.000 2.097 68 K HA -0.023 4.293 4.320 -0.007 0.000 0.205 68 K C 2.238 178.691 176.600 -0.245 0.000 1.050 68 K CA 1.304 57.376 56.287 -0.360 0.000 0.938 68 K CB -0.340 32.033 32.500 -0.211 0.000 0.718 68 K HN 0.536 nan 8.250 nan 0.000 0.442 69 A N 0.946 123.675 122.820 -0.151 0.000 1.902 69 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 69 A C 1.688 179.200 177.584 -0.120 0.000 1.181 69 A CA 1.528 53.501 52.037 -0.106 0.000 0.623 69 A CB -0.727 18.235 19.000 -0.063 0.000 0.818 69 A HN 0.255 nan 8.150 nan 0.000 0.443 70 H N -0.524 118.386 119.070 -0.265 0.000 2.319 70 H HA -0.112 4.439 4.556 -0.007 0.000 0.297 70 H C 2.662 177.731 175.328 -0.432 0.000 1.097 70 H CA 1.791 57.672 56.048 -0.279 0.000 1.285 70 H CB -0.303 29.258 29.762 -0.335 0.000 1.368 70 H HN 0.506 nan 8.280 nan 0.000 0.495 71 S N -0.380 114.886 115.700 -0.723 0.000 2.359 71 S HA -0.204 4.262 4.470 -0.007 0.000 0.224 71 S C 2.059 176.402 174.600 -0.429 0.000 1.035 71 S CA 1.285 58.774 58.200 -1.184 0.000 1.018 71 S CB -0.044 62.528 63.200 -1.046 0.000 0.876 71 S HN 0.374 nan 8.310 nan 0.000 0.448 72 Q N 0.428 120.078 119.800 -0.251 0.000 2.124 72 Q HA -0.051 4.284 4.340 -0.007 0.000 0.202 72 Q C 2.372 178.332 176.000 -0.065 0.000 0.977 72 Q CA 1.740 57.471 55.803 -0.120 0.000 0.850 72 Q CB -1.355 27.325 28.738 -0.097 0.000 0.901 72 Q HN 0.594 nan 8.270 nan 0.000 0.429 73 T N 0.202 114.721 114.554 -0.058 0.000 2.746 73 T HA -0.140 4.206 4.350 -0.007 0.000 0.267 73 T C 1.538 176.249 174.700 0.019 0.000 1.039 73 T CA 1.636 63.719 62.100 -0.028 0.000 1.142 73 T CB -0.274 68.565 68.868 -0.049 0.000 0.866 73 T HN 0.384 nan 8.240 nan 0.000 0.444 74 H N 0.529 119.581 119.070 -0.029 0.000 2.389 74 H HA 0.126 4.678 4.556 -0.007 0.000 0.299 74 H C 2.440 177.806 175.328 0.063 0.000 1.081 74 H CA 1.212 57.310 56.048 0.083 0.000 1.345 74 H CB -0.102 29.775 29.762 0.192 0.000 1.393 74 H HN 0.159 nan 8.280 nan 0.000 0.520 75 R N 0.462 121.039 120.500 0.129 0.000 2.091 75 R HA -0.128 4.208 4.340 -0.007 0.000 0.238 75 R C 1.808 178.128 176.300 0.034 0.000 1.136 75 R CA 1.518 57.666 56.100 0.081 0.000 0.959 75 R CB -0.273 30.049 30.300 0.037 0.000 0.856 75 R HN 0.186 nan 8.270 nan 0.000 0.437 76 V N 1.401 121.314 119.914 -0.001 0.000 2.307 76 V HA -0.212 3.903 4.120 -0.007 0.000 0.245 76 V C 1.712 177.761 176.094 -0.075 0.000 1.045 76 V CA 1.976 64.252 62.300 -0.041 0.000 1.024 76 V CB -0.510 31.282 31.823 -0.052 0.000 0.651 76 V HN 0.346 nan 8.190 nan 0.000 0.449 77 D N 0.278 120.633 120.400 -0.074 0.000 2.158 77 D HA -0.183 4.453 4.640 -0.007 0.000 0.197 77 D C 2.111 178.327 176.300 -0.141 0.000 0.995 77 D CA 1.297 55.217 54.000 -0.134 0.000 0.846 77 D CB -0.295 40.425 40.800 -0.134 0.000 0.941 77 D HN 0.344 nan 8.370 nan 0.000 0.456 78 L N 0.328 121.533 121.223 -0.029 0.000 2.042 78 L HA -0.115 4.221 4.340 -0.007 0.000 0.210 78 L C 2.560 179.393 176.870 -0.061 0.000 1.076 78 L CA 1.479 56.329 54.840 0.017 0.000 0.749 78 L CB -0.594 41.531 42.059 0.109 0.000 0.893 78 L HN 0.100 nan 8.230 nan 0.000 0.432 79 G N -1.068 107.682 108.800 -0.083 0.000 2.404 79 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.215 79 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.215 79 G C 1.554 176.323 174.900 -0.218 0.000 1.174 79 G CA 1.120 46.153 45.100 -0.111 0.000 0.780 79 G HN 0.292 nan 8.290 nan 0.000 0.537 80 T N 1.492 115.862 114.554 -0.306 0.000 2.720 80 T HA -0.068 4.278 4.350 -0.007 0.000 0.268 80 T C 2.395 176.628 174.700 -0.779 0.000 1.037 80 T CA 0.959 62.726 62.100 -0.555 0.000 1.144 80 T CB -0.196 68.332 68.868 -0.567 0.000 0.864 80 T HN 0.129 nan 8.240 nan 0.000 0.444 81 L N 0.241 121.123 121.223 -0.568 0.000 2.109 81 L HA 0.036 4.372 4.340 -0.007 0.000 0.207 81 L C 2.870 179.584 176.870 -0.260 0.000 1.086 81 L CA 0.978 55.499 54.840 -0.532 0.000 0.760 81 L CB -0.392 41.119 42.059 -0.913 0.000 0.910 81 L HN 0.126 nan 8.230 nan 0.000 0.437 82 R N 0.092 120.469 120.500 -0.206 0.000 2.120 82 R HA -0.141 4.195 4.340 -0.007 0.000 0.234 82 R C 2.139 178.402 176.300 -0.062 0.000 1.123 82 R CA 1.399 57.438 56.100 -0.100 0.000 0.975 82 R CB -0.302 29.948 30.300 -0.084 0.000 0.866 82 R HN 0.405 nan 8.270 nan 0.000 0.446 83 G N -0.489 108.222 108.800 -0.148 0.000 2.395 83 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.214 83 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.214 83 G C 0.899 175.776 174.900 -0.038 0.000 1.177 83 G CA 0.243 45.275 45.100 -0.113 0.000 0.794 83 G HN 0.252 nan 8.290 nan 0.000 0.532 84 Y N 0.093 120.284 120.300 -0.183 0.000 2.181 84 Y HA -0.116 4.429 4.550 -0.007 0.000 0.284 84 Y C 1.969 177.633 175.900 -0.393 0.000 1.179 84 Y CA 0.422 58.322 58.100 -0.334 0.000 1.179 84 Y CB -0.650 37.510 38.460 -0.500 0.000 0.973 84 Y HN 0.335 nan 8.280 nan 0.000 0.519 85 Y N -0.785 119.570 120.300 0.093 0.000 2.555 85 Y HA 0.178 4.724 4.550 -0.007 0.000 0.259 85 Y C 0.857 176.789 175.900 0.052 0.000 1.179 85 Y CA -0.444 57.703 58.100 0.077 0.000 1.230 85 Y CB -0.313 38.211 38.460 0.107 0.000 1.146 85 Y HN 0.038 nan 8.280 nan 0.000 0.526 86 N N 1.681 120.458 118.700 0.128 0.000 2.714 86 N HA -0.239 4.497 4.740 -0.007 0.000 0.253 86 N C -0.914 174.654 175.510 0.097 0.000 1.024 86 N CA 0.608 53.709 53.050 0.086 0.000 0.726 86 N CB -0.872 37.659 38.487 0.073 0.000 0.908 86 N HN 0.514 nan 8.380 nan 0.000 0.542 87 Q N -0.298 119.557 119.800 0.091 0.000 2.226 87 Q HA 0.522 4.858 4.340 -0.007 0.000 0.256 87 Q C 0.604 176.651 176.000 0.078 0.000 0.962 87 Q CA -0.471 55.389 55.803 0.095 0.000 0.887 87 Q CB 1.163 29.942 28.738 0.069 0.000 1.282 87 Q HN 0.512 nan 8.270 nan 0.000 0.449 88 S N 0.307 116.067 115.700 0.100 0.000 2.617 88 S HA 0.044 4.509 4.470 -0.007 0.000 0.255 88 S C 0.382 175.036 174.600 0.091 0.000 1.318 88 S CA -0.369 57.880 58.200 0.081 0.000 0.978 88 S CB 0.490 63.736 63.200 0.076 0.000 0.961 88 S HN 0.682 nan 8.310 nan 0.000 0.582 89 E N -0.246 119.996 120.200 0.069 0.000 2.481 89 E HA 0.233 4.579 4.350 -0.007 0.000 0.198 89 E C 1.307 177.951 176.600 0.073 0.000 1.027 89 E CA 0.316 56.756 56.400 0.068 0.000 0.900 89 E CB 0.160 29.886 29.700 0.043 0.000 0.993 89 E HN 0.731 nan 8.360 nan 0.000 0.482 90 A N 1.183 124.046 122.820 0.071 0.000 2.267 90 A HA 0.260 4.576 4.320 -0.007 0.000 0.213 90 A C 1.179 178.793 177.584 0.050 0.000 1.192 90 A CA 0.188 52.256 52.037 0.052 0.000 0.851 90 A CB 0.304 19.326 19.000 0.036 0.000 0.881 90 A HN 0.160 nan 8.150 nan 0.000 0.494 91 G N -0.303 108.548 108.800 0.085 0.000 2.377 91 G HA2 0.427 4.382 3.960 -0.007 0.000 0.299 91 G HA3 0.427 4.382 3.960 -0.007 0.000 0.299 91 G C -0.183 174.721 174.900 0.006 0.000 1.150 91 G CA 0.062 45.175 45.100 0.022 0.000 0.847 91 G HN 0.184 nan 8.290 nan 0.000 0.501 92 S N 0.927 116.540 115.700 -0.145 0.000 2.499 92 S HA 0.465 4.931 4.470 -0.007 0.000 0.279 92 S C -0.317 174.087 174.600 -0.327 0.000 1.219 92 S CA -0.704 57.429 58.200 -0.111 0.000 1.062 92 S CB 0.125 63.279 63.200 -0.076 0.000 0.978 92 S HN 0.590 nan 8.310 nan 0.000 0.489 93 H N 2.003 121.073 119.070 -0.001 0.000 2.834 93 H HA 0.454 5.006 4.556 -0.007 0.000 0.369 93 H C -0.680 174.636 175.328 -0.020 0.000 1.174 93 H CA -0.671 55.339 56.048 -0.063 0.000 1.165 93 H CB 2.053 31.794 29.762 -0.036 0.000 1.820 93 H HN 0.508 nan 8.280 nan 0.000 0.558 94 T N 1.891 116.460 114.554 0.026 0.000 2.824 94 T HA 0.343 4.689 4.350 -0.007 0.000 0.282 94 T C -0.218 174.580 174.700 0.163 0.000 0.993 94 T CA -0.626 61.522 62.100 0.079 0.000 0.967 94 T CB 1.555 70.436 68.868 0.022 0.000 0.960 94 T HN 0.161 nan 8.240 nan 0.000 0.441 95 V N 3.986 124.071 119.914 0.285 0.000 2.459 95 V HA 0.475 4.591 4.120 -0.007 0.000 0.295 95 V C -0.404 175.906 176.094 0.359 0.000 1.029 95 V CA -0.749 61.779 62.300 0.380 0.000 0.874 95 V CB 1.724 33.808 31.823 0.435 0.000 0.985 95 V HN 0.834 nan 8.190 nan 0.000 0.438 96 Q N 3.744 123.737 119.800 0.321 0.000 2.356 96 Q HA 0.706 5.042 4.340 -0.007 0.000 0.270 96 Q C -0.732 175.380 176.000 0.187 0.000 1.058 96 Q CA -0.766 55.192 55.803 0.259 0.000 0.802 96 Q CB 3.196 32.046 28.738 0.186 0.000 1.303 96 Q HN 0.706 nan 8.270 nan 0.000 0.444 97 R N 2.394 123.003 120.500 0.182 0.000 2.686 97 R HA 0.680 5.015 4.340 -0.007 0.000 0.283 97 R C -1.532 174.840 176.300 0.120 0.000 0.978 97 R CA -0.587 55.486 56.100 -0.046 0.000 0.897 97 R CB 1.646 31.815 30.300 -0.218 0.000 1.192 97 R HN 0.602 nan 8.270 nan 0.000 0.457 98 M N 5.140 124.744 119.600 0.007 0.000 2.324 98 M HA 0.352 4.828 4.480 -0.007 0.000 0.288 98 M C -2.134 174.194 176.300 0.046 0.000 1.097 98 M CA -0.660 54.585 55.300 -0.092 0.000 0.928 98 M CB 1.860 34.410 32.600 -0.083 0.000 1.648 98 M HN 0.791 nan 8.290 nan 0.000 0.460 99 Y N 1.646 122.016 120.300 0.117 0.000 2.625 99 Y HA 0.959 5.505 4.550 -0.007 0.000 0.338 99 Y C -0.488 175.604 175.900 0.321 0.000 1.123 99 Y CA -0.558 57.723 58.100 0.303 0.000 1.046 99 Y CB 1.166 39.920 38.460 0.490 0.000 1.299 99 Y HN 0.967 nan 8.280 nan 0.000 0.464 100 G N -0.666 108.557 108.800 0.704 0.000 2.327 100 G HA2 0.474 4.430 3.960 -0.007 0.000 0.291 100 G HA3 0.474 4.430 3.960 -0.007 0.000 0.291 100 G C -1.715 173.483 174.900 0.497 0.000 1.290 100 G CA -0.455 44.975 45.100 0.550 0.000 0.857 100 G HN 1.621 nan 8.290 nan 0.000 0.520 101 c N -0.849 117.964 118.600 0.355 0.000 2.797 101 c HA 0.881 5.446 4.570 -0.007 0.000 0.306 101 c C -1.292 172.890 174.090 0.152 0.000 1.207 101 c CA -1.270 55.211 56.329 0.252 0.000 1.507 101 c CB 1.658 44.310 42.510 0.237 0.000 2.028 101 c HN 0.697 nan 8.230 nan 0.000 0.475 102 D N 1.298 121.703 120.400 0.008 0.000 2.256 102 D HA 0.654 5.290 4.640 -0.007 0.000 0.246 102 D C -0.155 176.056 176.300 -0.147 0.000 1.042 102 D CA -0.049 53.935 54.000 -0.027 0.000 0.841 102 D CB 2.085 42.892 40.800 0.011 0.000 1.223 102 D HN 0.904 nan 8.370 nan 0.000 0.470 103 V N -0.975 118.910 119.914 -0.049 0.000 2.823 103 V HA 0.957 5.073 4.120 -0.007 0.000 0.312 103 V C 0.592 176.706 176.094 0.034 0.000 1.072 103 V CA -0.810 61.482 62.300 -0.015 0.000 0.937 103 V CB 1.566 33.409 31.823 0.035 0.000 1.013 103 V HN 0.479 nan 8.190 nan 0.000 0.430 104 G N 1.368 110.208 108.800 0.066 0.000 2.516 104 G HA2 0.378 4.333 3.960 -0.007 0.000 0.276 104 G HA3 0.378 4.333 3.960 -0.007 0.000 0.276 104 G C 0.807 175.818 174.900 0.186 0.000 1.390 104 G CA 0.155 45.302 45.100 0.078 0.000 1.050 104 G HN 0.970 nan 8.290 nan 0.000 0.519 105 S N 0.272 116.057 115.700 0.141 0.000 2.419 105 S HA -0.118 4.348 4.470 -0.007 0.000 0.233 105 S C 1.692 176.428 174.600 0.227 0.000 1.016 105 S CA 1.597 59.911 58.200 0.190 0.000 0.974 105 S CB -0.189 63.059 63.200 0.080 0.000 0.786 105 S HN 0.752 nan 8.310 nan 0.000 0.492 106 D N -1.295 119.207 120.400 0.170 0.000 2.319 106 D HA -0.044 4.592 4.640 -0.007 0.000 0.230 106 D C -0.230 176.224 176.300 0.256 0.000 1.094 106 D CA -0.216 53.844 54.000 0.100 0.000 0.856 106 D CB -0.546 40.287 40.800 0.056 0.000 0.915 106 D HN 0.336 nan 8.370 nan 0.000 0.517 107 W N 0.761 122.093 121.300 0.055 0.000 3.520 107 W HA -0.253 4.405 4.660 -0.003 0.000 0.305 107 W C -0.242 176.307 176.519 0.050 0.000 1.150 107 W CA -0.475 56.903 57.345 0.056 0.000 0.656 107 W CB -2.574 26.900 29.460 0.023 0.000 2.198 107 W HN 0.106 nan 8.180 nan 0.000 1.417 108 R N 0.222 120.869 120.500 0.244 0.000 2.404 108 R HA 0.430 4.766 4.340 -0.007 0.000 0.291 108 R C 0.439 176.841 176.300 0.170 0.000 1.025 108 R CA -1.114 55.097 56.100 0.185 0.000 0.991 108 R CB 0.564 30.948 30.300 0.141 0.000 1.053 108 R HN -0.123 nan 8.270 nan 0.000 0.479 109 F N 2.499 122.479 119.950 0.050 0.000 2.642 109 F HA -0.108 4.413 4.527 -0.009 0.000 0.371 109 F C 0.576 176.392 175.800 0.025 0.000 1.120 109 F CA 0.850 58.868 58.000 0.029 0.000 1.331 109 F CB 0.452 39.457 39.000 0.009 0.000 1.044 109 F HN 0.453 nan 8.300 nan 0.000 0.594 110 L N 3.840 124.522 121.223 -0.903 0.000 2.966 110 L HA 0.384 4.720 4.340 -0.007 0.000 0.262 110 L C -0.277 176.134 176.870 -0.765 0.000 1.068 110 L CA -0.175 54.336 54.840 -0.548 0.000 1.004 110 L CB 0.307 42.205 42.059 -0.269 0.000 1.629 110 L HN 0.741 nan 8.230 nan 0.000 0.542 111 R N -0.948 118.762 120.500 -1.317 0.000 2.858 111 R HA 0.466 4.802 4.340 -0.007 0.000 0.252 111 R C -1.515 174.415 176.300 -0.617 0.000 1.063 111 R CA -0.092 55.561 56.100 -0.745 0.000 0.955 111 R CB 1.390 31.435 30.300 -0.424 0.000 1.259 111 R HN 0.047 nan 8.270 nan 0.000 0.477 112 G N 2.119 110.735 108.800 -0.307 0.000 2.519 112 G HA2 0.683 4.639 3.960 -0.007 0.000 0.307 112 G HA3 0.683 4.639 3.960 -0.007 0.000 0.307 112 G C -1.882 172.826 174.900 -0.321 0.000 1.266 112 G CA -0.370 44.691 45.100 -0.066 0.000 0.970 112 G HN 0.331 nan 8.290 nan 0.000 0.481 113 Y N -0.879 119.575 120.300 0.256 0.000 2.576 113 Y HA 0.708 5.254 4.550 -0.007 0.000 0.346 113 Y C -0.233 175.919 175.900 0.421 0.000 1.018 113 Y CA -0.891 57.371 58.100 0.270 0.000 1.050 113 Y CB 2.954 41.539 38.460 0.207 0.000 1.280 113 Y HN 0.797 nan 8.280 nan 0.000 0.474 114 H N 0.570 119.922 119.070 0.470 0.000 3.222 114 H HA 0.428 4.980 4.556 -0.007 0.000 0.315 114 H C -1.858 173.793 175.328 0.538 0.000 1.116 114 H CA -0.406 55.949 56.048 0.510 0.000 1.511 114 H CB 0.847 30.884 29.762 0.457 0.000 2.059 114 H HN 0.745 nan 8.280 nan 0.000 0.420 115 Q N 3.494 123.442 119.800 0.247 0.000 2.379 115 Q HA 0.380 4.716 4.340 -0.007 0.000 0.278 115 Q C -1.589 174.552 176.000 0.235 0.000 1.068 115 Q CA -0.953 55.061 55.803 0.352 0.000 0.816 115 Q CB 2.975 31.897 28.738 0.305 0.000 1.387 115 Q HN 0.477 nan 8.270 nan 0.000 0.413 116 Y N 0.068 120.572 120.300 0.340 0.000 2.446 116 Y HA 0.773 5.318 4.550 -0.007 0.000 0.345 116 Y C -0.494 175.607 175.900 0.336 0.000 0.984 116 Y CA -0.657 57.647 58.100 0.340 0.000 1.058 116 Y CB 2.307 41.003 38.460 0.394 0.000 1.220 116 Y HN 0.700 nan 8.280 nan 0.000 0.455 117 A N 2.564 125.642 122.820 0.429 0.000 2.386 117 A HA 0.657 4.973 4.320 -0.007 0.000 0.311 117 A C -2.404 175.404 177.584 0.373 0.000 1.068 117 A CA -0.640 51.615 52.037 0.363 0.000 0.743 117 A CB 0.950 20.095 19.000 0.241 0.000 1.258 117 A HN 0.626 nan 8.150 nan 0.000 0.429 118 Y N 1.654 122.053 120.300 0.166 0.000 2.328 118 Y HA 0.406 4.952 4.550 -0.007 0.000 0.333 118 Y C -0.188 175.741 175.900 0.048 0.000 0.958 118 Y CA -0.915 57.221 58.100 0.060 0.000 1.167 118 Y CB 0.930 39.348 38.460 -0.070 0.000 1.151 118 Y HN 0.889 nan 8.280 nan 0.000 0.470 119 D N 4.663 124.849 120.400 -0.357 0.000 2.708 119 D HA -0.187 4.448 4.640 -0.007 0.000 0.236 119 D C 1.157 177.393 176.300 -0.107 0.000 1.146 119 D CA 1.832 55.654 54.000 -0.296 0.000 0.662 119 D CB -1.117 39.419 40.800 -0.440 0.000 1.059 119 D HN 1.227 nan 8.370 nan 0.000 0.428 120 G N -0.723 108.066 108.800 -0.019 0.000 2.179 120 G HA2 -0.347 3.608 3.960 -0.007 0.000 0.260 120 G HA3 -0.347 3.608 3.960 -0.007 0.000 0.260 120 G C 0.278 175.208 174.900 0.051 0.000 0.977 120 G CA 0.758 45.868 45.100 0.017 0.000 0.641 120 G HN 0.475 nan 8.290 nan 0.000 0.533 121 K N 0.690 121.138 120.400 0.079 0.000 2.259 121 K HA 0.368 4.684 4.320 -0.007 0.000 0.252 121 K C -0.796 175.919 176.600 0.193 0.000 0.936 121 K CA -1.074 55.281 56.287 0.114 0.000 0.810 121 K CB 1.307 33.863 32.500 0.092 0.000 1.143 121 K HN 0.045 nan 8.250 nan 0.000 0.427 122 D N 1.760 122.269 120.400 0.181 0.000 2.586 122 D HA -0.139 4.496 4.640 -0.007 0.000 0.234 122 D C 0.127 176.598 176.300 0.285 0.000 1.132 122 D CA 0.950 55.084 54.000 0.222 0.000 0.860 122 D CB 0.395 41.295 40.800 0.166 0.000 1.159 122 D HN 0.522 nan 8.370 nan 0.000 0.490 123 Y N 3.354 123.776 120.300 0.204 0.000 2.569 123 Y HA 0.358 4.904 4.550 -0.007 0.000 0.278 123 Y C 0.226 176.196 175.900 0.117 0.000 1.130 123 Y CA 0.084 58.289 58.100 0.176 0.000 1.280 123 Y CB 0.700 39.288 38.460 0.214 0.000 1.379 123 Y HN 0.422 nan 8.280 nan 0.000 0.508 124 I N 0.759 121.446 120.570 0.195 0.000 2.752 124 I HA 0.660 4.826 4.170 -0.007 0.000 0.295 124 I C -1.928 174.450 176.117 0.435 0.000 1.219 124 I CA -1.016 60.355 61.300 0.119 0.000 1.030 124 I CB 2.103 40.006 38.000 -0.161 0.000 1.259 124 I HN 0.117 nan 8.210 nan 0.000 0.423 125 A N 6.495 129.609 122.820 0.489 0.000 2.437 125 A HA 0.579 4.895 4.320 -0.007 0.000 0.293 125 A C -1.584 176.322 177.584 0.538 0.000 1.038 125 A CA -0.497 51.865 52.037 0.541 0.000 0.708 125 A CB 1.462 20.673 19.000 0.352 0.000 1.251 125 A HN 0.652 nan 8.150 nan 0.000 0.409 126 L N 2.274 123.781 121.223 0.473 0.000 2.499 126 L HA 0.232 4.568 4.340 -0.007 0.000 0.273 126 L C 0.599 177.454 176.870 -0.025 0.000 1.195 126 L CA 0.772 55.539 54.840 -0.122 0.000 0.882 126 L CB -0.022 41.889 42.059 -0.247 0.000 1.133 126 L HN 0.714 nan 8.230 nan 0.000 0.483 127 K N 3.316 123.643 120.400 -0.121 0.000 2.132 127 K HA 0.024 4.340 4.320 -0.007 0.000 0.240 127 K C 0.851 177.413 176.600 -0.064 0.000 1.036 127 K CA -0.093 56.167 56.287 -0.044 0.000 0.888 127 K CB 0.500 32.974 32.500 -0.044 0.000 1.071 127 K HN 0.717 nan 8.250 nan 0.000 0.502 128 E N 1.080 121.258 120.200 -0.037 0.000 2.204 128 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 128 E C 0.955 177.532 176.600 -0.039 0.000 0.990 128 E CA 1.535 57.904 56.400 -0.052 0.000 0.821 128 E CB 0.105 29.783 29.700 -0.037 0.000 0.750 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.380 120.754 120.400 -0.044 0.000 2.371 129 D HA -0.179 4.457 4.640 -0.007 0.000 0.221 129 D C 1.114 177.374 176.300 -0.067 0.000 0.986 129 D CA 0.373 54.349 54.000 -0.040 0.000 0.899 129 D CB -0.363 40.414 40.800 -0.039 0.000 0.902 129 D HN 0.388 nan 8.370 nan 0.000 0.530 130 L N -1.525 119.635 121.223 -0.105 0.000 4.179 130 L HA -0.306 4.029 4.340 -0.007 0.000 0.418 130 L C 1.259 178.011 176.870 -0.197 0.000 1.168 130 L CA 0.664 55.413 54.840 -0.151 0.000 0.972 130 L CB -1.392 40.618 42.059 -0.082 0.000 2.005 130 L HN 0.190 nan 8.230 nan 0.000 0.935 131 R N -1.217 119.162 120.500 -0.200 0.000 2.435 131 R HA 0.195 4.530 4.340 -0.007 0.000 0.221 131 R C 0.766 176.935 176.300 -0.219 0.000 0.885 131 R CA 0.785 56.787 56.100 -0.163 0.000 1.018 131 R CB 0.889 31.144 30.300 -0.075 0.000 1.259 131 R HN 0.438 nan 8.270 nan 0.000 0.597 132 S N -0.738 114.799 115.700 -0.272 0.000 2.638 132 S HA 0.567 5.033 4.470 -0.007 0.000 0.302 132 S C -1.084 173.309 174.600 -0.346 0.000 1.096 132 S CA -0.900 57.178 58.200 -0.204 0.000 0.953 132 S CB 1.425 64.596 63.200 -0.048 0.000 1.107 132 S HN 0.160 nan 8.310 nan 0.000 0.503 133 W N 0.057 121.398 121.300 0.068 0.000 2.706 133 W HA 0.585 5.242 4.660 -0.006 0.000 0.346 133 W C -0.444 176.095 176.519 0.032 0.000 1.071 133 W CA -0.621 56.771 57.345 0.078 0.000 1.206 133 W CB 1.988 31.491 29.460 0.072 0.000 1.413 133 W HN 0.526 nan 8.180 nan 0.000 0.542 134 T N 2.485 117.224 114.554 0.308 0.000 2.772 134 T HA 0.653 4.999 4.350 -0.007 0.000 0.288 134 T C -0.611 174.134 174.700 0.075 0.000 0.994 134 T CA -0.421 61.773 62.100 0.155 0.000 0.951 134 T CB 0.592 69.544 68.868 0.140 0.000 0.933 134 T HN 0.472 nan 8.240 nan 0.000 0.447 135 A N 2.016 124.825 122.820 -0.018 0.000 2.335 135 A HA 0.789 5.105 4.320 -0.007 0.000 0.304 135 A C 0.952 178.470 177.584 -0.110 0.000 1.118 135 A CA -0.664 51.284 52.037 -0.148 0.000 0.757 135 A CB 0.992 19.833 19.000 -0.264 0.000 1.188 135 A HN 0.868 nan 8.150 nan 0.000 0.460 136 A N 2.059 124.819 122.820 -0.101 0.000 1.984 136 A HA 0.351 4.667 4.320 -0.007 0.000 0.214 136 A C 0.774 178.330 177.584 -0.046 0.000 1.173 136 A CA 1.584 53.596 52.037 -0.041 0.000 0.673 136 A CB -0.151 18.854 19.000 0.007 0.000 0.830 136 A HN 0.852 nan 8.150 nan 0.000 0.453 137 D N -3.155 117.196 120.400 -0.083 0.000 2.687 137 D HA 0.372 5.008 4.640 -0.007 0.000 0.264 137 D C 0.835 177.041 176.300 -0.155 0.000 1.091 137 D CA -0.698 53.264 54.000 -0.063 0.000 1.123 137 D CB 0.007 40.833 40.800 0.043 0.000 1.407 137 D HN -0.136 nan 8.370 nan 0.000 0.591 138 M N 0.294 119.806 119.600 -0.146 0.000 2.065 138 M HA -0.022 4.454 4.480 -0.007 0.000 0.259 138 M C 2.197 178.279 176.300 -0.363 0.000 1.069 138 M CA 2.122 57.293 55.300 -0.216 0.000 1.110 138 M CB -1.962 30.535 32.600 -0.173 0.000 1.328 138 M HN 0.688 nan 8.290 nan 0.000 0.405 139 A N 0.453 123.021 122.820 -0.420 0.000 1.884 139 A HA -0.137 4.179 4.320 -0.007 0.000 0.219 139 A C 2.478 179.707 177.584 -0.592 0.000 1.197 139 A CA 2.974 54.630 52.037 -0.635 0.000 0.637 139 A CB -1.239 17.370 19.000 -0.651 0.000 0.827 139 A HN 0.525 nan 8.150 nan 0.000 0.450 140 A N -1.468 121.004 122.820 -0.579 0.000 1.933 140 A HA -0.190 4.125 4.320 -0.007 0.000 0.218 140 A C 2.110 179.281 177.584 -0.687 0.000 1.175 140 A CA 1.669 53.154 52.037 -0.920 0.000 0.628 140 A CB -0.508 17.936 19.000 -0.928 0.000 0.814 140 A HN 0.573 nan 8.150 nan 0.000 0.444 141 Q N -0.396 119.077 119.800 -0.546 0.000 2.045 141 Q HA -0.180 4.155 4.340 -0.007 0.000 0.206 141 Q C 2.249 177.770 176.000 -0.798 0.000 0.991 141 Q CA 2.249 57.694 55.803 -0.597 0.000 0.851 141 Q CB -1.179 27.321 28.738 -0.396 0.000 0.911 141 Q HN 0.680 nan 8.270 nan 0.000 0.418 142 T N 1.044 115.240 114.554 -0.596 0.000 2.635 142 T HA -0.153 4.192 4.350 -0.007 0.000 0.267 142 T C 1.984 176.399 174.700 -0.476 0.000 1.040 142 T CA 2.030 63.853 62.100 -0.461 0.000 1.156 142 T CB -0.511 68.022 68.868 -0.559 0.000 0.863 142 T HN 0.369 nan 8.240 nan 0.000 0.430 143 T N 1.566 115.764 114.554 -0.593 0.000 2.720 143 T HA -0.134 4.212 4.350 -0.007 0.000 0.268 143 T C 1.958 176.125 174.700 -0.888 0.000 1.037 143 T CA 1.540 63.207 62.100 -0.723 0.000 1.144 143 T CB -0.243 68.141 68.868 -0.805 0.000 0.864 143 T HN 0.444 nan 8.240 nan 0.000 0.444 144 K N 0.055 119.972 120.400 -0.804 0.000 2.032 144 K HA -0.219 4.097 4.320 -0.007 0.000 0.209 144 K C 2.250 178.622 176.600 -0.380 0.000 1.048 144 K CA 1.539 57.428 56.287 -0.663 0.000 0.927 144 K CB -0.150 32.038 32.500 -0.520 0.000 0.712 144 K HN 0.422 nan 8.250 nan 0.000 0.441 145 H N 0.676 119.603 119.070 -0.239 0.000 2.319 145 H HA -0.132 4.420 4.556 -0.007 0.000 0.299 145 H C 2.082 177.345 175.328 -0.107 0.000 1.092 145 H CA 1.696 57.660 56.048 -0.141 0.000 1.302 145 H CB -0.339 29.344 29.762 -0.131 0.000 1.373 145 H HN 0.280 nan 8.280 nan 0.000 0.497 146 K N 0.150 120.541 120.400 -0.015 0.000 2.020 146 K HA -0.192 4.124 4.320 -0.007 0.000 0.212 146 K C 1.991 178.677 176.600 0.143 0.000 1.050 146 K CA 1.709 58.016 56.287 0.034 0.000 0.929 146 K CB -0.148 32.349 32.500 -0.005 0.000 0.714 146 K HN 0.164 nan 8.250 nan 0.000 0.443 147 W N 1.635 122.795 121.300 -0.233 0.000 2.425 147 W HA -0.025 4.631 4.660 -0.007 0.000 0.277 147 W C 1.799 178.237 176.519 -0.134 0.000 1.231 147 W CA 0.603 57.788 57.345 -0.267 0.000 1.248 147 W CB -0.431 28.657 29.460 -0.620 0.000 1.117 147 W HN 0.313 nan 8.180 nan 0.000 0.568 148 E N -0.264 119.995 120.200 0.099 0.000 2.072 148 E HA -0.099 4.247 4.350 -0.007 0.000 0.190 148 E C 2.327 178.842 176.600 -0.140 0.000 0.982 148 E CA 1.326 57.761 56.400 0.057 0.000 0.803 148 E CB -0.305 29.446 29.700 0.084 0.000 0.755 148 E HN 0.113 nan 8.360 nan 0.000 0.453 149 A N 1.076 123.853 122.820 -0.070 0.000 1.968 149 A HA 0.063 4.379 4.320 -0.007 0.000 0.217 149 A C 2.180 179.747 177.584 -0.029 0.000 1.169 149 A CA 1.248 53.231 52.037 -0.090 0.000 0.638 149 A CB -0.167 18.830 19.000 -0.005 0.000 0.812 149 A HN 0.240 nan 8.150 nan 0.000 0.446 150 A N -1.611 121.226 122.820 0.027 0.000 2.251 150 A HA 0.214 4.530 4.320 -0.007 0.000 0.209 150 A C 0.534 178.214 177.584 0.160 0.000 1.187 150 A CA 0.200 52.293 52.037 0.094 0.000 0.823 150 A CB -0.717 18.309 19.000 0.043 0.000 0.846 150 A HN 0.594 nan 8.150 nan 0.000 0.486 151 H N -1.377 117.733 119.070 0.068 0.000 2.626 151 H HA -0.140 4.412 4.556 -0.007 0.000 0.317 151 H C 1.120 176.481 175.328 0.055 0.000 1.140 151 H CA 0.512 56.606 56.048 0.076 0.000 1.134 151 H CB -1.810 27.976 29.762 0.039 0.000 1.486 151 H HN 0.310 nan 8.280 nan 0.000 0.417 152 V N -0.047 119.945 119.914 0.129 0.000 2.427 152 V HA -0.255 3.861 4.120 -0.007 0.000 0.248 152 V C 2.629 178.798 176.094 0.124 0.000 1.051 152 V CA 1.989 64.299 62.300 0.017 0.000 1.048 152 V CB -0.554 31.125 31.823 -0.239 0.000 0.666 152 V HN 0.719 nan 8.190 nan 0.000 0.456 153 A N 0.084 123.093 122.820 0.315 0.000 1.908 153 A HA -0.250 4.066 4.320 -0.007 0.000 0.218 153 A C 2.103 179.694 177.584 0.012 0.000 1.181 153 A CA 2.052 54.156 52.037 0.112 0.000 0.627 153 A CB -0.479 18.512 19.000 -0.015 0.000 0.818 153 A HN 0.544 nan 8.150 nan 0.000 0.445 154 E N 0.091 120.328 120.200 0.062 0.000 2.110 154 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 154 E C 2.216 178.817 176.600 0.001 0.000 0.988 154 E CA 1.606 58.025 56.400 0.031 0.000 0.804 154 E CB -0.297 29.445 29.700 0.070 0.000 0.745 154 E HN 0.799 nan 8.360 nan 0.000 0.458 155 Q N -0.169 119.629 119.800 -0.002 0.000 2.096 155 Q HA 0.015 4.351 4.340 -0.007 0.000 0.197 155 Q C 2.251 178.231 176.000 -0.034 0.000 0.964 155 Q CA 0.741 56.527 55.803 -0.028 0.000 0.838 155 Q CB -0.077 28.627 28.738 -0.055 0.000 0.906 155 Q HN 0.261 nan 8.270 nan 0.000 0.444 156 L N 0.498 121.681 121.223 -0.066 0.000 2.083 156 L HA -0.195 4.140 4.340 -0.007 0.000 0.209 156 L C 2.684 179.571 176.870 0.028 0.000 1.083 156 L CA 1.222 56.024 54.840 -0.063 0.000 0.752 156 L CB -0.362 41.597 42.059 -0.167 0.000 0.899 156 L HN 0.199 nan 8.230 nan 0.000 0.433 157 R N 0.315 120.803 120.500 -0.021 0.000 2.081 157 R HA -0.180 4.155 4.340 -0.007 0.000 0.235 157 R C 2.351 178.620 176.300 -0.053 0.000 1.131 157 R CA 1.422 57.494 56.100 -0.046 0.000 0.960 157 R CB -0.243 30.011 30.300 -0.077 0.000 0.856 157 R HN 0.326 nan 8.270 nan 0.000 0.436 158 A N 0.194 123.002 122.820 -0.020 0.000 1.883 158 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 158 A C 2.050 179.651 177.584 0.030 0.000 1.186 158 A CA 1.558 53.587 52.037 -0.013 0.000 0.624 158 A CB -0.973 18.031 19.000 0.007 0.000 0.822 158 A HN 0.662 nan 8.150 nan 0.000 0.444 159 Y N 0.517 120.794 120.300 -0.038 0.000 2.163 159 Y HA -0.133 4.414 4.550 -0.006 0.000 0.288 159 Y C 1.921 177.853 175.900 0.052 0.000 1.136 159 Y CA 1.895 59.995 58.100 0.001 0.000 1.147 159 Y CB -0.362 38.074 38.460 -0.041 0.000 0.987 159 Y HN 0.200 nan 8.280 nan 0.000 0.509 160 L N 0.016 121.214 121.223 -0.042 0.000 2.093 160 L HA -0.172 4.163 4.340 -0.007 0.000 0.208 160 L C 2.268 179.111 176.870 -0.046 0.000 1.085 160 L CA 1.797 56.620 54.840 -0.029 0.000 0.755 160 L CB -0.493 41.677 42.059 0.184 0.000 0.904 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 E N -0.554 119.497 120.200 -0.248 0.000 2.299 161 E HA -0.020 4.326 4.350 -0.007 0.000 0.193 161 E C 1.739 178.214 176.600 -0.208 0.000 0.998 161 E CA 0.584 56.681 56.400 -0.505 0.000 0.851 161 E CB 0.198 29.507 29.700 -0.652 0.000 0.795 161 E HN 0.530 nan 8.360 nan 0.000 0.492 162 G N 0.205 108.930 108.800 -0.126 0.000 2.508 162 G HA2 -0.076 3.880 3.960 -0.007 0.000 0.217 162 G HA3 -0.076 3.880 3.960 -0.007 0.000 0.217 162 G C 1.350 176.242 174.900 -0.013 0.000 2.004 162 G CA 0.432 45.502 45.100 -0.050 0.000 0.750 162 G HN 0.034 nan 8.290 nan 0.000 0.730 163 T N 0.693 115.259 114.554 0.020 0.000 2.592 163 T HA -0.312 4.034 4.350 -0.007 0.000 0.267 163 T C 2.308 177.050 174.700 0.071 0.000 1.060 163 T CA 1.833 64.019 62.100 0.143 0.000 1.167 163 T CB -0.860 68.146 68.868 0.229 0.000 0.863 163 T HN 0.397 nan 8.240 nan 0.000 0.431 164 c N 1.092 119.483 118.600 -0.348 0.000 2.393 164 c HA -0.106 4.460 4.570 -0.007 0.000 0.276 164 c C 2.799 176.903 174.090 0.023 0.000 1.215 164 c CA 1.032 57.206 56.329 -0.259 0.000 1.743 164 c CB -1.315 40.907 42.510 -0.481 0.000 2.044 164 c HN 0.426 nan 8.230 nan 0.000 0.464 165 V N 0.891 120.823 119.914 0.030 0.000 2.261 165 V HA -0.220 3.896 4.120 -0.007 0.000 0.246 165 V C 2.422 178.525 176.094 0.015 0.000 1.047 165 V CA 2.550 64.890 62.300 0.067 0.000 1.015 165 V CB -0.888 31.013 31.823 0.130 0.000 0.642 165 V HN 0.619 nan 8.190 nan 0.000 0.446 166 E N -1.110 119.100 120.200 0.017 0.000 2.058 166 E HA -0.281 4.065 4.350 -0.007 0.000 0.194 166 E C 2.009 178.501 176.600 -0.179 0.000 0.997 166 E CA 2.024 58.385 56.400 -0.065 0.000 0.801 166 E CB -0.267 29.395 29.700 -0.064 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.450 167 W N 0.558 121.742 121.300 -0.193 0.000 2.467 167 W HA -0.032 4.625 4.660 -0.005 0.000 0.275 167 W C 2.079 178.213 176.519 -0.642 0.000 1.239 167 W CA 0.077 57.174 57.345 -0.412 0.000 1.266 167 W CB -0.262 29.029 29.460 -0.281 0.000 1.112 167 W HN 0.119 nan 8.180 nan 0.000 0.576 168 L N 1.137 122.291 121.223 -0.115 0.000 2.017 168 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 168 L C 2.325 178.986 176.870 -0.348 0.000 1.073 168 L CA 1.911 56.669 54.840 -0.137 0.000 0.745 168 L CB -0.829 41.191 42.059 -0.065 0.000 0.894 168 L HN -0.082 nan 8.230 nan 0.000 0.432 169 R N -0.668 119.622 120.500 -0.349 0.000 2.083 169 R HA -0.212 4.123 4.340 -0.007 0.000 0.237 169 R C 2.437 178.542 176.300 -0.326 0.000 1.137 169 R CA 1.802 57.656 56.100 -0.410 0.000 0.951 169 R CB -0.588 29.655 30.300 -0.095 0.000 0.851 169 R HN 0.399 nan 8.270 nan 0.000 0.434 170 R N 0.225 120.521 120.500 -0.340 0.000 2.091 170 R HA -0.202 4.134 4.340 -0.007 0.000 0.238 170 R C 1.848 178.015 176.300 -0.222 0.000 1.136 170 R CA 1.694 57.599 56.100 -0.324 0.000 0.959 170 R CB -0.268 29.714 30.300 -0.530 0.000 0.856 170 R HN 0.206 nan 8.270 nan 0.000 0.437 171 Y N 0.859 121.023 120.300 -0.226 0.000 2.200 171 Y HA -0.136 4.411 4.550 -0.006 0.000 0.290 171 Y C 2.200 177.697 175.900 -0.670 0.000 1.137 171 Y CA 0.875 58.720 58.100 -0.424 0.000 1.163 171 Y CB -0.692 37.486 38.460 -0.470 0.000 0.988 171 Y HN 0.038 nan 8.280 nan 0.000 0.518 172 L N -0.185 120.764 121.223 -0.456 0.000 2.042 172 L HA -0.242 4.093 4.340 -0.007 0.000 0.210 172 L C 2.272 178.993 176.870 -0.250 0.000 1.076 172 L CA 1.662 56.188 54.840 -0.522 0.000 0.749 172 L CB -0.552 40.953 42.059 -0.925 0.000 0.893 172 L HN 0.253 nan 8.230 nan 0.000 0.432 173 E N 0.179 120.314 120.200 -0.109 0.000 2.031 173 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 173 E C 1.906 178.481 176.600 -0.043 0.000 0.994 173 E CA 1.583 57.996 56.400 0.022 0.000 0.800 173 E CB -0.248 29.483 29.700 0.053 0.000 0.752 173 E HN 0.562 nan 8.360 nan 0.000 0.447 174 N N -0.049 118.613 118.700 -0.063 0.000 2.223 174 N HA -0.092 4.643 4.740 -0.007 0.000 0.185 174 N C 1.212 176.706 175.510 -0.027 0.000 1.016 174 N CA 0.769 53.820 53.050 0.002 0.000 0.863 174 N CB 0.027 38.577 38.487 0.105 0.000 0.983 174 N HN 0.065 nan 8.380 nan 0.000 0.429 175 G N 0.682 109.315 108.800 -0.279 0.000 4.291 175 G HA2 0.058 4.014 3.960 -0.007 0.000 0.304 175 G HA3 0.058 4.014 3.960 -0.007 0.000 0.304 175 G C 0.778 175.488 174.900 -0.316 0.000 1.264 175 G CA -0.424 44.418 45.100 -0.430 0.000 1.039 175 G HN 0.112 nan 8.290 nan 0.000 0.578 176 K N 0.469 120.786 120.400 -0.138 0.000 2.063 176 K HA -0.128 4.188 4.320 -0.007 0.000 0.208 176 K C 1.955 178.539 176.600 -0.026 0.000 1.048 176 K CA 1.579 57.830 56.287 -0.060 0.000 0.928 176 K CB -0.025 32.476 32.500 0.002 0.000 0.713 176 K HN 0.388 nan 8.250 nan 0.000 0.442 177 E N -0.449 119.744 120.200 -0.012 0.000 2.160 177 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 177 E C 1.411 178.014 176.600 0.004 0.000 0.991 177 E CA 1.835 58.243 56.400 0.013 0.000 0.810 177 E CB 0.112 29.829 29.700 0.027 0.000 0.742 177 E HN 0.625 nan 8.360 nan 0.000 0.466 178 T N -2.229 112.311 114.554 -0.023 0.000 3.056 178 T HA 0.119 4.465 4.350 -0.007 0.000 0.241 178 T C 1.995 176.652 174.700 -0.072 0.000 1.006 178 T CA -0.133 61.935 62.100 -0.053 0.000 1.115 178 T CB -0.347 68.518 68.868 -0.004 0.000 0.939 178 T HN 0.071 nan 8.240 nan 0.000 0.462 179 L N 0.704 121.864 121.223 -0.106 0.000 2.291 179 L HA 0.137 4.473 4.340 -0.007 0.000 0.214 179 L C 2.367 179.297 176.870 0.101 0.000 1.120 179 L CA 1.075 55.885 54.840 -0.050 0.000 0.799 179 L CB -0.427 41.425 42.059 -0.344 0.000 0.925 179 L HN 0.366 nan 8.230 nan 0.000 0.446 180 Q N 0.132 119.981 119.800 0.082 0.000 2.219 180 Q HA 0.102 4.438 4.340 -0.007 0.000 0.209 180 Q C 0.228 176.351 176.000 0.205 0.000 0.854 180 Q CA -0.250 55.659 55.803 0.177 0.000 0.960 180 Q CB 0.582 29.404 28.738 0.140 0.000 1.116 180 Q HN 0.453 nan 8.270 nan 0.000 0.500 181 R N 0.969 121.588 120.500 0.199 0.000 2.490 181 R HA 0.313 4.649 4.340 -0.007 0.000 0.278 181 R C -0.455 176.035 176.300 0.317 0.000 1.069 181 R CA -0.039 56.180 56.100 0.199 0.000 1.080 181 R CB 0.570 30.943 30.300 0.122 0.000 1.030 181 R HN -0.184 nan 8.270 nan 0.000 0.491 182 T N -0.219 114.493 114.554 0.264 0.000 2.912 182 T HA 0.222 4.568 4.350 -0.007 0.000 0.326 182 T C -1.029 173.847 174.700 0.294 0.000 1.080 182 T CA -1.068 61.215 62.100 0.306 0.000 1.000 182 T CB 1.050 70.049 68.868 0.219 0.000 1.008 182 T HN 0.525 nan 8.240 nan 0.000 0.473 183 D N 3.364 123.984 120.400 0.368 0.000 2.411 183 D HA 0.475 5.110 4.640 -0.007 0.000 0.225 183 D C 0.625 177.071 176.300 0.244 0.000 1.156 183 D CA -0.145 54.020 54.000 0.276 0.000 0.874 183 D CB 1.036 41.992 40.800 0.259 0.000 1.034 183 D HN 0.887 nan 8.370 nan 0.000 0.502 184 A N 4.497 127.425 122.820 0.180 0.000 2.531 184 A HA 0.286 4.601 4.320 -0.007 0.000 0.236 184 A C -1.978 175.632 177.584 0.042 0.000 1.062 184 A CA -0.812 51.284 52.037 0.097 0.000 0.760 184 A CB -0.178 18.885 19.000 0.106 0.000 0.995 184 A HN 0.312 nan 8.150 nan 0.000 0.501 185 P HA 0.137 nan 4.420 nan 0.000 0.271 185 P C -0.905 176.457 177.300 0.104 0.000 1.216 185 P CA -0.120 63.017 63.100 0.063 0.000 0.776 185 P CB 0.539 32.159 31.700 -0.133 0.000 0.881 186 K N 2.193 122.694 120.400 0.168 0.000 2.276 186 K HA 0.304 4.620 4.320 -0.007 0.000 0.285 186 K C 0.528 177.252 176.600 0.206 0.000 1.062 186 K CA -0.051 56.330 56.287 0.156 0.000 0.918 186 K CB 0.194 32.782 32.500 0.147 0.000 1.055 186 K HN 0.500 nan 8.250 nan 0.000 0.477 187 T N 0.710 115.368 114.554 0.174 0.000 2.829 187 T HA 0.564 4.910 4.350 -0.007 0.000 0.280 187 T C -0.152 174.698 174.700 0.252 0.000 0.999 187 T CA -0.775 61.438 62.100 0.189 0.000 0.983 187 T CB 1.569 70.492 68.868 0.092 0.000 0.968 187 T HN 0.750 nan 8.240 nan 0.000 0.446 188 H N 1.629 120.818 119.070 0.198 0.000 2.933 188 H HA 0.657 5.208 4.556 -0.007 0.000 0.310 188 H C -1.958 173.559 175.328 0.314 0.000 1.351 188 H CA -1.406 54.753 56.048 0.184 0.000 1.137 188 H CB 1.878 31.703 29.762 0.106 0.000 1.853 188 H HN 0.718 nan 8.280 nan 0.000 0.539 189 M N 2.176 121.983 119.600 0.345 0.000 2.327 189 M HA 0.321 4.797 4.480 -0.007 0.000 0.298 189 M C -1.117 175.529 176.300 0.577 0.000 1.065 189 M CA -0.507 55.054 55.300 0.434 0.000 0.916 189 M CB 2.235 35.159 32.600 0.541 0.000 1.630 189 M HN 0.881 nan 8.290 nan 0.000 0.442 190 T N -0.390 114.414 114.554 0.416 0.000 2.918 190 T HA 0.523 4.869 4.350 -0.007 0.000 0.286 190 T C -0.958 173.649 174.700 -0.155 0.000 1.026 190 T CA -0.629 61.600 62.100 0.215 0.000 1.031 190 T CB 1.554 70.554 68.868 0.220 0.000 1.046 190 T HN 0.731 nan 8.240 nan 0.000 0.479 191 H N 1.329 120.025 119.070 -0.623 0.000 2.924 191 H HA 0.385 4.937 4.556 -0.007 0.000 0.333 191 H C -1.547 173.316 175.328 -0.776 0.000 0.979 191 H CA -0.429 55.112 56.048 -0.845 0.000 1.326 191 H CB 1.044 29.928 29.762 -1.464 0.000 1.600 191 H HN 0.919 nan 8.280 nan 0.000 0.520 192 H N 2.125 120.939 119.070 -0.427 0.000 2.771 192 H HA 0.510 5.062 4.556 -0.007 0.000 0.361 192 H C -0.564 174.586 175.328 -0.296 0.000 1.108 192 H CA -0.632 55.283 56.048 -0.221 0.000 1.201 192 H CB 1.913 31.589 29.762 -0.144 0.000 1.681 192 H HN 0.725 nan 8.280 nan 0.000 0.534 193 A N 2.228 125.036 122.820 -0.020 0.000 2.354 193 A HA 0.294 4.610 4.320 -0.007 0.000 0.281 193 A C 1.329 178.883 177.584 -0.051 0.000 1.174 193 A CA -0.238 51.764 52.037 -0.059 0.000 0.828 193 A CB -0.100 18.900 19.000 -0.001 0.000 1.099 193 A HN 0.728 nan 8.150 nan 0.000 0.516 194 V N 1.192 121.059 119.914 -0.078 0.000 2.878 194 V HA 0.178 4.294 4.120 -0.007 0.000 0.250 194 V C 0.835 176.910 176.094 -0.030 0.000 1.075 194 V CA 1.620 63.885 62.300 -0.058 0.000 1.096 194 V CB -1.280 30.500 31.823 -0.073 0.000 0.724 194 V HN 1.145 nan 8.190 nan 0.000 0.467 195 S N -0.695 114.992 115.700 -0.020 0.000 3.287 195 S HA 0.400 4.866 4.470 -0.007 0.000 0.324 195 S C 0.398 174.995 174.600 -0.005 0.000 1.205 195 S CA 0.389 58.596 58.200 0.012 0.000 1.020 195 S CB 1.126 64.361 63.200 0.057 0.000 1.398 195 S HN 0.201 nan 8.310 nan 0.000 0.679 196 D N -0.807 119.595 120.400 0.003 0.000 2.346 196 D HA 0.165 4.801 4.640 -0.007 0.000 0.206 196 D C 0.931 177.037 176.300 -0.324 0.000 1.001 196 D CA 0.748 54.642 54.000 -0.176 0.000 0.871 196 D CB -0.034 40.602 40.800 -0.273 0.000 0.943 196 D HN 0.617 nan 8.370 nan 0.000 0.518 197 H N -0.778 118.280 119.070 -0.020 0.000 2.893 197 H HA 0.385 4.937 4.556 -0.007 0.000 0.270 197 H C -0.066 175.241 175.328 -0.035 0.000 1.095 197 H CA 0.049 56.086 56.048 -0.019 0.000 1.186 197 H CB 1.438 31.190 29.762 -0.016 0.000 1.562 197 H HN 0.150 nan 8.280 nan 0.000 0.536 198 E N 0.550 120.774 120.200 0.039 0.000 2.408 198 E HA 0.724 5.070 4.350 -0.007 0.000 0.275 198 E C -1.249 175.285 176.600 -0.111 0.000 0.935 198 E CA -0.920 55.457 56.400 -0.039 0.000 0.775 198 E CB 3.188 32.864 29.700 -0.041 0.000 1.277 198 E HN 0.202 nan 8.360 nan 0.000 0.455 199 A N 0.730 123.421 122.820 -0.215 0.000 2.572 199 A HA 0.626 4.941 4.320 -0.007 0.000 0.295 199 A C -1.046 176.252 177.584 -0.476 0.000 1.072 199 A CA -0.664 51.147 52.037 -0.377 0.000 0.691 199 A CB 1.934 20.596 19.000 -0.563 0.000 1.291 199 A HN 0.384 nan 8.150 nan 0.000 0.404 200 T N 2.275 116.537 114.554 -0.487 0.000 2.733 200 T HA 0.484 4.830 4.350 -0.007 0.000 0.294 200 T C -0.318 174.050 174.700 -0.553 0.000 0.956 200 T CA 0.111 61.951 62.100 -0.433 0.000 0.987 200 T CB -0.045 68.665 68.868 -0.263 0.000 0.920 200 T HN 0.406 nan 8.240 nan 0.000 0.470 201 L N 4.254 125.133 121.223 -0.574 0.000 2.257 201 L HA 0.521 4.857 4.340 -0.007 0.000 0.290 201 L C 0.475 177.199 176.870 -0.243 0.000 1.044 201 L CA -0.592 53.961 54.840 -0.478 0.000 0.810 201 L CB 1.020 42.693 42.059 -0.644 0.000 1.193 201 L HN 0.416 nan 8.230 nan 0.000 0.425 202 R N 3.356 123.847 120.500 -0.015 0.000 2.393 202 R HA 0.366 4.702 4.340 -0.007 0.000 0.315 202 R C -1.194 175.254 176.300 0.246 0.000 0.952 202 R CA -0.471 55.666 56.100 0.061 0.000 0.842 202 R CB 1.543 31.704 30.300 -0.232 0.000 1.163 202 R HN 0.643 nan 8.270 nan 0.000 0.450 203 c N 6.438 125.247 118.600 0.349 0.000 2.325 203 c HA 0.507 5.072 4.570 -0.007 0.000 0.347 203 c C -0.895 173.202 174.090 0.012 0.000 1.263 203 c CA -0.555 55.878 56.329 0.173 0.000 1.806 203 c CB -0.552 41.906 42.510 -0.087 0.000 2.405 203 c HN 0.873 nan 8.230 nan 0.000 0.537 204 W N 4.129 125.395 121.300 -0.056 0.000 2.551 204 W HA 0.618 5.273 4.660 -0.007 0.000 0.330 204 W C -0.082 176.465 176.519 0.047 0.000 1.063 204 W CA -0.372 56.961 57.345 -0.020 0.000 1.222 204 W CB 1.468 30.730 29.460 -0.331 0.000 1.349 204 W HN 0.891 nan 8.180 nan 0.000 0.536 205 A N 4.550 127.606 122.820 0.393 0.000 2.335 205 A HA 0.878 5.194 4.320 -0.007 0.000 0.304 205 A C -1.428 176.511 177.584 0.592 0.000 1.118 205 A CA -0.564 51.683 52.037 0.350 0.000 0.757 205 A CB 0.605 19.661 19.000 0.093 0.000 1.188 205 A HN 0.677 nan 8.150 nan 0.000 0.460 206 L N 1.040 122.569 121.223 0.511 0.000 2.350 206 L HA 0.565 4.901 4.340 -0.007 0.000 0.260 206 L C 0.620 177.667 176.870 0.295 0.000 1.015 206 L CA -0.903 54.178 54.840 0.402 0.000 0.821 206 L CB 2.107 44.353 42.059 0.312 0.000 1.370 206 L HN 0.835 nan 8.230 nan 0.000 0.416 207 S N 0.858 116.621 115.700 0.106 0.000 3.641 207 S HA -0.208 4.258 4.470 -0.007 0.000 0.346 207 S C -0.353 174.314 174.600 0.112 0.000 1.074 207 S CA 0.927 59.156 58.200 0.049 0.000 1.026 207 S CB -1.737 61.509 63.200 0.076 0.000 0.908 207 S HN 0.546 nan 8.310 nan 0.000 0.479 208 F N -0.851 119.173 119.950 0.123 0.000 2.470 208 F HA 0.868 5.390 4.527 -0.007 0.000 0.329 208 F C -0.496 175.517 175.800 0.355 0.000 1.072 208 F CA -1.562 56.487 58.000 0.081 0.000 0.989 208 F CB 0.791 39.646 39.000 -0.242 0.000 1.193 208 F HN 0.066 nan 8.300 nan 0.000 0.481 209 Y N 2.663 123.245 120.300 0.469 0.000 2.442 209 Y HA 0.530 5.076 4.550 -0.008 0.000 0.330 209 Y C -2.958 173.270 175.900 0.546 0.000 1.100 209 Y CA -2.403 55.999 58.100 0.504 0.000 1.034 209 Y CB 2.368 41.014 38.460 0.310 0.000 1.285 209 Y HN 0.458 nan 8.280 nan 0.000 0.440 210 P HA 0.293 nan 4.420 nan 0.000 0.293 210 P C -0.170 177.193 177.300 0.104 0.000 1.298 210 P CA 0.474 63.259 63.100 -0.525 0.000 0.757 210 P CB 0.732 32.129 31.700 -0.505 0.000 1.262 211 A N -1.274 121.395 122.820 -0.251 0.000 1.968 211 A HA -0.067 4.248 4.320 -0.007 0.000 0.217 211 A C 1.044 178.633 177.584 0.009 0.000 1.169 211 A CA 0.974 52.773 52.037 -0.398 0.000 0.638 211 A CB -1.150 17.092 19.000 -1.263 0.000 0.812 211 A HN 0.537 nan 8.150 nan 0.000 0.446 212 E N 0.083 120.228 120.200 -0.092 0.000 2.480 212 E HA 0.386 4.731 4.350 -0.007 0.000 0.258 212 E C -0.556 176.014 176.600 -0.051 0.000 0.984 212 E CA 0.494 56.835 56.400 -0.097 0.000 0.930 212 E CB -0.051 29.555 29.700 -0.157 0.000 0.936 212 E HN 0.415 nan 8.360 nan 0.000 0.466 213 I N 2.753 123.284 120.570 -0.064 0.000 2.947 213 I HA 0.311 4.477 4.170 -0.007 0.000 0.301 213 I C -1.373 174.680 176.117 -0.106 0.000 1.453 213 I CA -0.394 60.847 61.300 -0.098 0.000 0.984 213 I CB 2.257 40.084 38.000 -0.287 0.000 1.333 213 I HN 0.442 nan 8.210 nan 0.000 0.475 214 T N 6.230 120.721 114.554 -0.104 0.000 2.841 214 T HA 0.578 4.923 4.350 -0.007 0.000 0.285 214 T C -0.898 173.748 174.700 -0.089 0.000 0.991 214 T CA -0.399 61.651 62.100 -0.084 0.000 0.966 214 T CB 1.175 70.004 68.868 -0.065 0.000 0.962 214 T HN 0.267 nan 8.240 nan 0.000 0.438 215 L N 4.167 125.341 121.223 -0.083 0.000 2.372 215 L HA 0.640 4.976 4.340 -0.007 0.000 0.274 215 L C 0.150 176.983 176.870 -0.061 0.000 0.988 215 L CA -0.701 54.083 54.840 -0.094 0.000 0.833 215 L CB 1.796 43.796 42.059 -0.098 0.000 1.236 215 L HN 0.784 nan 8.230 nan 0.000 0.410 216 T N -1.908 112.606 114.554 -0.068 0.000 2.906 216 T HA 0.570 4.916 4.350 -0.007 0.000 0.295 216 T C -1.198 173.492 174.700 -0.017 0.000 1.061 216 T CA -0.698 61.411 62.100 0.015 0.000 1.000 216 T CB 1.653 70.550 68.868 0.048 0.000 1.103 216 T HN 0.350 nan 8.240 nan 0.000 0.486 217 W N 0.856 122.242 121.300 0.144 0.000 2.551 217 W HA 0.612 5.268 4.660 -0.006 0.000 0.330 217 W C 0.122 176.759 176.519 0.197 0.000 1.063 217 W CA -0.564 56.894 57.345 0.188 0.000 1.222 217 W CB 1.934 31.503 29.460 0.183 0.000 1.349 217 W HN 0.650 nan 8.180 nan 0.000 0.536 218 Q N 2.537 122.653 119.800 0.526 0.000 2.375 218 Q HA 0.430 4.766 4.340 -0.007 0.000 0.271 218 Q C -0.688 175.418 176.000 0.177 0.000 1.074 218 Q CA -1.251 54.737 55.803 0.309 0.000 0.808 218 Q CB 2.919 31.831 28.738 0.290 0.000 1.327 218 Q HN 0.327 nan 8.270 nan 0.000 0.441 219 R N 2.409 122.886 120.500 -0.038 0.000 2.320 219 R HA 0.149 4.485 4.340 -0.007 0.000 0.319 219 R C -1.096 175.112 176.300 -0.154 0.000 0.969 219 R CA -0.082 55.820 56.100 -0.330 0.000 0.857 219 R CB 0.424 30.404 30.300 -0.534 0.000 1.160 219 R HN 0.692 nan 8.270 nan 0.000 0.491 220 D N 3.639 123.977 120.400 -0.103 0.000 2.772 220 D HA -0.187 4.449 4.640 -0.007 0.000 0.233 220 D C 0.794 177.093 176.300 -0.002 0.000 1.143 220 D CA 1.951 55.929 54.000 -0.036 0.000 0.700 220 D CB -1.091 39.679 40.800 -0.050 0.000 1.076 220 D HN 1.062 nan 8.370 nan 0.000 0.430 221 G N -0.744 108.075 108.800 0.032 0.000 2.176 221 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.253 221 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.253 221 G C 0.050 174.959 174.900 0.015 0.000 0.979 221 G CA 0.357 45.480 45.100 0.038 0.000 0.641 221 G HN 0.483 nan 8.290 nan 0.000 0.530 222 E N 1.115 121.321 120.200 0.010 0.000 2.175 222 E HA 0.433 4.778 4.350 -0.007 0.000 0.278 222 E C -0.689 175.932 176.600 0.034 0.000 0.969 222 E CA -0.847 55.558 56.400 0.007 0.000 0.796 222 E CB 0.836 30.532 29.700 -0.005 0.000 1.104 222 E HN 0.249 nan 8.360 nan 0.000 0.395 223 D N 2.321 122.740 120.400 0.032 0.000 2.423 223 D HA -0.031 4.604 4.640 -0.007 0.000 0.238 223 D C 0.340 176.689 176.300 0.081 0.000 1.142 223 D CA 0.565 54.602 54.000 0.062 0.000 0.884 223 D CB 0.637 41.457 40.800 0.032 0.000 1.199 223 D HN 0.257 nan 8.370 nan 0.000 0.438 224 Q N 1.162 121.042 119.800 0.132 0.000 2.165 224 Q HA 0.083 4.419 4.340 -0.007 0.000 0.245 224 Q C 1.068 177.139 176.000 0.119 0.000 0.841 224 Q CA -0.058 55.827 55.803 0.135 0.000 1.078 224 Q CB 0.435 29.298 28.738 0.208 0.000 1.169 224 Q HN 0.447 nan 8.270 nan 0.000 0.475 225 T N 2.123 116.731 114.554 0.091 0.000 2.624 225 T HA -0.294 4.052 4.350 -0.007 0.000 0.266 225 T C 1.735 176.467 174.700 0.054 0.000 1.050 225 T CA 2.359 64.500 62.100 0.068 0.000 1.163 225 T CB -0.048 68.844 68.868 0.039 0.000 0.861 225 T HN 0.587 nan 8.240 nan 0.000 0.443 226 Q N 0.478 120.304 119.800 0.043 0.000 2.369 226 Q HA -0.034 4.301 4.340 -0.007 0.000 0.206 226 Q C 0.826 176.845 176.000 0.032 0.000 0.963 226 Q CA 1.147 56.968 55.803 0.030 0.000 0.894 226 Q CB 0.069 28.820 28.738 0.022 0.000 0.965 226 Q HN 0.420 nan 8.270 nan 0.000 0.475 227 D N 1.682 122.110 120.400 0.047 0.000 2.440 227 D HA 0.056 4.692 4.640 -0.007 0.000 0.216 227 D C -0.131 176.189 176.300 0.034 0.000 1.150 227 D CA 0.431 54.453 54.000 0.037 0.000 0.832 227 D CB 0.979 41.806 40.800 0.046 0.000 0.992 227 D HN 0.331 nan 8.370 nan 0.000 0.502 228 T N -1.810 112.783 114.554 0.064 0.000 2.855 228 T HA 0.404 4.750 4.350 -0.007 0.000 0.281 228 T C -0.181 174.564 174.700 0.074 0.000 1.007 228 T CA -0.836 61.315 62.100 0.085 0.000 1.009 228 T CB 2.753 71.745 68.868 0.206 0.000 0.983 228 T HN -0.160 nan 8.240 nan 0.000 0.455 229 E N 2.886 123.140 120.200 0.092 0.000 2.105 229 E HA 0.364 4.710 4.350 -0.007 0.000 0.285 229 E C -0.982 175.611 176.600 -0.011 0.000 1.055 229 E CA -0.595 55.843 56.400 0.064 0.000 0.843 229 E CB 0.478 30.263 29.700 0.142 0.000 1.067 229 E HN 0.599 nan 8.360 nan 0.000 0.398 230 L N 6.477 127.638 121.223 -0.104 0.000 2.280 230 L HA 0.303 4.639 4.340 -0.007 0.000 0.287 230 L C -0.136 176.523 176.870 -0.352 0.000 1.023 230 L CA -0.962 53.755 54.840 -0.205 0.000 0.819 230 L CB 1.399 43.395 42.059 -0.106 0.000 1.212 230 L HN 0.482 nan 8.230 nan 0.000 0.420 231 V N 1.051 120.580 119.914 -0.642 0.000 2.953 231 V HA 0.350 4.466 4.120 -0.007 0.000 0.304 231 V C 0.223 176.105 176.094 -0.353 0.000 1.073 231 V CA -0.820 61.120 62.300 -0.600 0.000 1.064 231 V CB 1.443 32.668 31.823 -0.997 0.000 1.047 231 V HN 0.842 nan 8.190 nan 0.000 0.478 232 E N 1.672 121.732 120.200 -0.232 0.000 2.392 232 E HA 0.134 4.480 4.350 -0.007 0.000 0.264 232 E C -0.125 176.416 176.600 -0.098 0.000 1.024 232 E CA -0.364 55.953 56.400 -0.138 0.000 0.903 232 E CB 0.635 30.277 29.700 -0.097 0.000 0.963 232 E HN 0.893 nan 8.360 nan 0.000 0.432 233 T N 5.250 119.777 114.554 -0.045 0.000 2.871 233 T HA 0.031 4.377 4.350 -0.007 0.000 0.296 233 T C 0.042 174.788 174.700 0.077 0.000 0.998 233 T CA 0.312 62.440 62.100 0.048 0.000 1.162 233 T CB -0.027 68.870 68.868 0.048 0.000 0.947 233 T HN 0.431 nan 8.240 nan 0.000 0.536 234 R N 2.841 123.435 120.500 0.156 0.000 2.750 234 R HA 0.604 4.940 4.340 -0.007 0.000 0.281 234 R C -3.400 173.056 176.300 0.259 0.000 0.972 234 R CA -2.631 53.572 56.100 0.171 0.000 0.912 234 R CB 1.169 31.530 30.300 0.103 0.000 1.187 234 R HN 0.225 nan 8.270 nan 0.000 0.464 235 P HA 0.117 nan 4.420 nan 0.000 0.276 235 P C -0.082 177.184 177.300 -0.057 0.000 1.235 235 P CA -0.136 62.968 63.100 0.005 0.000 0.772 235 P CB 1.490 33.202 31.700 0.020 0.000 0.871 236 A N 3.362 126.085 122.820 -0.161 0.000 2.067 236 A HA 0.294 4.609 4.320 -0.007 0.000 0.217 236 A C 1.711 179.244 177.584 -0.086 0.000 1.156 236 A CA 1.339 53.324 52.037 -0.087 0.000 0.683 236 A CB -1.258 17.681 19.000 -0.103 0.000 0.808 236 A HN 0.682 nan 8.150 nan 0.000 0.455 237 G N -0.038 108.683 108.800 -0.131 0.000 2.194 237 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.236 237 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.236 237 G C 0.392 175.228 174.900 -0.107 0.000 0.987 237 G CA 0.814 45.857 45.100 -0.096 0.000 0.635 237 G HN 0.817 nan 8.290 nan 0.000 0.520 238 D N -0.161 120.158 120.400 -0.135 0.000 2.395 238 D HA 0.436 5.072 4.640 -0.007 0.000 0.213 238 D C 1.678 177.887 176.300 -0.153 0.000 1.110 238 D CA 0.616 54.546 54.000 -0.117 0.000 0.835 238 D CB -0.242 40.504 40.800 -0.090 0.000 0.965 238 D HN 1.588 nan 8.370 nan 0.000 0.505 239 G N 0.073 108.737 108.800 -0.227 0.000 2.195 239 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.224 239 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.224 239 G C 0.477 175.157 174.900 -0.367 0.000 0.990 239 G CA 0.343 45.286 45.100 -0.261 0.000 0.639 239 G HN 0.796 nan 8.290 nan 0.000 0.514 240 T N -1.541 112.774 114.554 -0.399 0.000 2.937 240 T HA 0.834 5.179 4.350 -0.007 0.000 0.283 240 T C -0.215 174.029 174.700 -0.760 0.000 1.012 240 T CA -0.802 61.068 62.100 -0.382 0.000 0.997 240 T CB 2.228 70.990 68.868 -0.177 0.000 1.136 240 T HN 0.434 nan 8.240 nan 0.000 0.551 241 F N -0.440 119.231 119.950 -0.465 0.000 2.611 241 F HA 0.640 5.162 4.527 -0.007 0.000 0.324 241 F C 0.342 175.648 175.800 -0.823 0.000 1.061 241 F CA -0.988 56.642 58.000 -0.616 0.000 0.954 241 F CB 2.386 41.020 39.000 -0.610 0.000 1.301 241 F HN 0.589 nan 8.300 nan 0.000 0.482 242 Q N 0.739 120.506 119.800 -0.055 0.000 2.484 242 Q HA 0.689 5.025 4.340 -0.007 0.000 0.285 242 Q C -1.490 174.746 176.000 0.393 0.000 1.097 242 Q CA -1.355 54.599 55.803 0.251 0.000 0.802 242 Q CB 3.764 32.678 28.738 0.292 0.000 1.444 242 Q HN 0.531 nan 8.270 nan 0.000 0.429 243 K N 1.134 121.780 120.400 0.410 0.000 2.622 243 K HA 0.352 4.668 4.320 -0.007 0.000 0.273 243 K C -2.146 174.494 176.600 0.066 0.000 0.957 243 K CA -0.547 55.825 56.287 0.141 0.000 0.861 243 K CB 1.589 34.188 32.500 0.165 0.000 1.405 243 K HN 0.767 nan 8.250 nan 0.000 0.406 244 W N 1.258 122.433 121.300 -0.209 0.000 3.107 244 W HA 0.811 5.467 4.660 -0.007 0.000 0.331 244 W C -1.931 174.461 176.519 -0.212 0.000 1.204 244 W CA -1.049 56.062 57.345 -0.389 0.000 1.184 244 W CB 1.441 30.274 29.460 -1.044 0.000 1.421 244 W HN 0.668 nan 8.180 nan 0.000 0.544 245 A N 1.791 124.803 122.820 0.321 0.000 2.335 245 A HA 0.818 5.133 4.320 -0.007 0.000 0.304 245 A C -1.040 176.953 177.584 0.682 0.000 1.118 245 A CA -0.537 51.746 52.037 0.411 0.000 0.757 245 A CB 1.040 20.210 19.000 0.284 0.000 1.188 245 A HN 1.130 nan 8.150 nan 0.000 0.460 246 A N 1.408 124.544 122.820 0.526 0.000 2.340 246 A HA 0.852 5.168 4.320 -0.007 0.000 0.331 246 A C -0.764 176.745 177.584 -0.125 0.000 1.140 246 A CA -0.655 51.488 52.037 0.177 0.000 0.801 246 A CB 1.563 20.628 19.000 0.108 0.000 1.234 246 A HN 2.029 nan 8.150 nan 0.000 0.469 247 V N 2.338 121.950 119.914 -0.503 0.000 2.888 247 V HA 0.540 4.656 4.120 -0.007 0.000 0.309 247 V C -1.048 174.719 176.094 -0.545 0.000 1.114 247 V CA -0.505 61.460 62.300 -0.557 0.000 0.940 247 V CB 2.158 33.459 31.823 -0.871 0.000 1.021 247 V HN 0.778 nan 8.190 nan 0.000 0.426 248 V N 7.178 126.875 119.914 -0.363 0.000 2.408 248 V HA 0.364 4.479 4.120 -0.007 0.000 0.267 248 V C 0.012 175.884 176.094 -0.369 0.000 1.047 248 V CA -0.141 61.965 62.300 -0.322 0.000 0.937 248 V CB 1.279 32.993 31.823 -0.181 0.000 0.999 248 V HN 0.638 nan 8.190 nan 0.000 0.472 249 V N 8.473 128.114 119.914 -0.455 0.000 2.398 249 V HA 0.376 4.492 4.120 -0.007 0.000 0.286 249 V C -2.258 173.729 176.094 -0.179 0.000 1.026 249 V CA -2.097 59.949 62.300 -0.423 0.000 0.868 249 V CB 1.860 33.300 31.823 -0.637 0.000 0.982 249 V HN 0.706 nan 8.190 nan 0.000 0.443 250 P HA 0.171 nan 4.420 nan 0.000 0.271 250 P C -0.086 177.227 177.300 0.022 0.000 1.216 250 P CA -0.045 63.060 63.100 0.007 0.000 0.776 250 P CB 0.440 32.169 31.700 0.048 0.000 0.881 251 S N 2.013 117.729 115.700 0.027 0.000 2.593 251 S HA 0.252 4.718 4.470 -0.007 0.000 0.300 251 S C 1.562 176.190 174.600 0.047 0.000 1.267 251 S CA 1.337 59.554 58.200 0.029 0.000 1.065 251 S CB -0.818 62.389 63.200 0.011 0.000 0.807 251 S HN 0.930 nan 8.310 nan 0.000 0.499 252 G N 2.758 111.591 108.800 0.054 0.000 2.143 252 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.249 252 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.249 252 G C 0.267 175.221 174.900 0.091 0.000 0.981 252 G CA 0.358 45.497 45.100 0.066 0.000 0.665 252 G HN 0.694 nan 8.290 nan 0.000 0.528 253 Q N -0.963 118.907 119.800 0.116 0.000 2.171 253 Q HA 0.267 4.603 4.340 -0.007 0.000 0.218 253 Q C 1.697 177.860 176.000 0.272 0.000 0.822 253 Q CA 0.110 56.022 55.803 0.180 0.000 0.987 253 Q CB 0.416 29.286 28.738 0.220 0.000 1.144 253 Q HN 0.483 nan 8.270 nan 0.000 0.494 254 E N 1.718 122.036 120.200 0.196 0.000 2.097 254 E HA -0.258 4.088 4.350 -0.007 0.000 0.196 254 E C 2.042 178.843 176.600 0.334 0.000 1.000 254 E CA 1.628 58.165 56.400 0.227 0.000 0.804 254 E CB 0.061 29.883 29.700 0.204 0.000 0.740 254 E HN 0.345 nan 8.360 nan 0.000 0.454 255 Q N 0.791 120.747 119.800 0.260 0.000 2.224 255 Q HA -0.145 4.191 4.340 -0.007 0.000 0.203 255 Q C 1.637 177.757 176.000 0.200 0.000 0.970 255 Q CA 1.274 57.208 55.803 0.218 0.000 0.865 255 Q CB -0.284 28.542 28.738 0.146 0.000 0.922 255 Q HN 0.301 nan 8.270 nan 0.000 0.445 256 R N -0.530 120.086 120.500 0.193 0.000 2.189 256 R HA 0.017 4.353 4.340 -0.007 0.000 0.223 256 R C 0.135 176.445 176.300 0.017 0.000 1.092 256 R CA 0.528 56.660 56.100 0.053 0.000 0.989 256 R CB -0.087 30.172 30.300 -0.069 0.000 0.876 256 R HN 0.229 nan 8.270 nan 0.000 0.457 257 Y N 0.682 121.088 120.300 0.177 0.000 2.310 257 Y HA 0.174 4.720 4.550 -0.007 0.000 0.326 257 Y C 0.597 176.730 175.900 0.390 0.000 1.151 257 Y CA -0.470 57.804 58.100 0.289 0.000 1.195 257 Y CB 1.636 40.221 38.460 0.207 0.000 1.210 257 Y HN -0.101 nan 8.280 nan 0.000 0.483 258 T N -0.595 114.265 114.554 0.511 0.000 2.881 258 T HA 0.423 4.769 4.350 -0.007 0.000 0.290 258 T C -0.979 173.600 174.700 -0.201 0.000 1.000 258 T CA -0.873 61.309 62.100 0.138 0.000 0.978 258 T CB 0.877 69.713 68.868 -0.053 0.000 0.997 258 T HN 0.784 nan 8.240 nan 0.000 0.443 259 c N 4.760 122.938 118.600 -0.704 0.000 2.330 259 c HA 0.585 5.151 4.570 -0.007 0.000 0.344 259 c C -0.294 173.357 174.090 -0.732 0.000 1.273 259 c CA -0.328 55.361 56.329 -1.066 0.000 1.879 259 c CB -0.850 40.861 42.510 -1.332 0.000 2.376 259 c HN 0.987 nan 8.230 nan 0.000 0.534 260 H N 4.354 123.231 119.070 -0.321 0.000 2.505 260 H HA 0.527 5.079 4.556 -0.007 0.000 0.338 260 H C -0.812 174.416 175.328 -0.166 0.000 1.057 260 H CA -0.301 55.641 56.048 -0.176 0.000 1.202 260 H CB 1.799 31.495 29.762 -0.109 0.000 1.466 260 H HN 0.522 nan 8.280 nan 0.000 0.499 261 V N 4.116 124.011 119.914 -0.032 0.000 2.487 261 V HA 0.243 4.358 4.120 -0.007 0.000 0.298 261 V C -0.290 175.788 176.094 -0.026 0.000 1.028 261 V CA -0.810 61.453 62.300 -0.060 0.000 0.860 261 V CB 1.882 33.653 31.823 -0.086 0.000 0.991 261 V HN 0.714 nan 8.190 nan 0.000 0.427 262 Q N 3.351 123.130 119.800 -0.035 0.000 2.330 262 Q HA 0.706 5.042 4.340 -0.007 0.000 0.269 262 Q C -1.198 174.804 176.000 0.004 0.000 1.022 262 Q CA -0.664 55.129 55.803 -0.017 0.000 0.796 262 Q CB 2.745 31.463 28.738 -0.034 0.000 1.271 262 Q HN 0.892 nan 8.270 nan 0.000 0.450 263 H N -0.091 118.924 119.070 -0.092 0.000 3.079 263 H HA 0.055 4.607 4.556 -0.007 0.000 0.356 263 H C 0.187 175.489 175.328 -0.043 0.000 1.221 263 H CA -0.375 55.615 56.048 -0.098 0.000 1.185 263 H CB 1.732 31.409 29.762 -0.142 0.000 1.882 263 H HN 0.758 nan 8.280 nan 0.000 0.543 264 E N 2.385 122.261 120.200 -0.539 0.000 2.187 264 E HA -0.163 4.182 4.350 -0.007 0.000 0.199 264 E C 1.435 178.032 176.600 -0.005 0.000 1.004 264 E CA 1.709 57.953 56.400 -0.262 0.000 0.813 264 E CB -0.353 29.147 29.700 -0.333 0.000 0.736 264 E HN 0.804 nan 8.360 nan 0.000 0.468 265 G N 0.314 109.271 108.800 0.262 0.000 2.744 265 G HA2 0.048 4.003 3.960 -0.007 0.000 0.211 265 G HA3 0.048 4.003 3.960 -0.007 0.000 0.211 265 G C 0.482 175.491 174.900 0.182 0.000 1.143 265 G CA -0.168 45.105 45.100 0.288 0.000 0.788 265 G HN 0.081 nan 8.290 nan 0.000 0.534 266 L N 0.584 121.899 121.223 0.153 0.000 2.282 266 L HA 0.301 4.637 4.340 -0.007 0.000 0.288 266 L C -1.262 175.640 176.870 0.053 0.000 1.033 266 L CA -1.896 52.997 54.840 0.089 0.000 0.807 266 L CB 2.114 44.219 42.059 0.076 0.000 1.209 266 L HN -0.097 nan 8.230 nan 0.000 0.423 267 P HA -0.141 nan 4.420 nan 0.000 0.214 267 P C -0.472 176.840 177.300 0.020 0.000 1.163 267 P CA 1.388 64.506 63.100 0.029 0.000 0.883 267 P CB 0.118 31.834 31.700 0.027 0.000 0.788 268 K N -1.915 118.498 120.400 0.021 0.000 2.435 268 K HA 0.494 4.810 4.320 -0.007 0.000 0.251 268 K C -3.196 173.416 176.600 0.020 0.000 0.954 268 K CA -2.716 53.581 56.287 0.017 0.000 0.820 268 K CB 0.104 32.613 32.500 0.015 0.000 1.292 268 K HN -0.234 nan 8.250 nan 0.000 0.436 269 P HA 0.079 nan 4.420 nan 0.000 0.264 269 P C -0.400 176.919 177.300 0.032 0.000 1.183 269 P CA 0.004 63.118 63.100 0.025 0.000 0.763 269 P CB 0.367 32.083 31.700 0.028 0.000 0.807 270 L N 2.502 123.735 121.223 0.018 0.000 2.375 270 L HA 0.384 4.720 4.340 -0.007 0.000 0.271 270 L C 0.537 177.391 176.870 -0.027 0.000 1.107 270 L CA 0.007 54.846 54.840 -0.003 0.000 0.806 270 L CB 0.941 42.987 42.059 -0.021 0.000 1.146 270 L HN 0.307 nan 8.230 nan 0.000 0.447 271 T N 4.025 118.543 114.554 -0.060 0.000 2.840 271 T HA 0.594 4.940 4.350 -0.007 0.000 0.287 271 T C -0.458 174.147 174.700 -0.159 0.000 0.991 271 T CA -0.425 61.569 62.100 -0.176 0.000 0.964 271 T CB 1.046 69.862 68.868 -0.086 0.000 0.954 271 T HN 0.263 nan 8.240 nan 0.000 0.438 272 L N 4.245 125.330 121.223 -0.229 0.000 2.365 272 L HA 0.763 5.098 4.340 -0.007 0.000 0.273 272 L C -0.004 176.837 176.870 -0.049 0.000 1.000 272 L CA -1.153 53.619 54.840 -0.113 0.000 0.819 272 L CB 1.926 43.927 42.059 -0.097 0.000 1.284 272 L HN 0.593 nan 8.230 nan 0.000 0.418 273 R N 1.870 122.408 120.500 0.063 0.000 2.564 273 R HA 0.303 4.639 4.340 -0.007 0.000 0.284 273 R C -1.392 175.051 176.300 0.239 0.000 1.031 273 R CA -0.740 55.478 56.100 0.197 0.000 0.904 273 R CB 1.562 31.957 30.300 0.158 0.000 1.199 273 R HN 0.670 nan 8.270 nan 0.000 0.443 274 W N 5.825 127.232 121.300 0.178 0.000 2.397 274 W HA 0.060 4.716 4.660 -0.007 0.000 0.327 274 W C -0.783 175.785 176.519 0.080 0.000 1.421 274 W CA 1.075 58.498 57.345 0.130 0.000 1.288 274 W CB 0.567 30.119 29.460 0.154 0.000 1.312 274 W HN 0.962 nan 8.180 nan 0.000 0.559 275 E N 0.000 120.016 120.200 -0.307 0.000 2.725 275 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 275 E CA 0.000 56.295 56.400 -0.175 0.000 0.976 275 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440