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 3jtt_1_G DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SMSRPGRWEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKAE TQNAPVNLRN LRGYYNQSEA GSHTIQRMYG DATA SEQUENCE cDLGPDGRLL RGYHQSAYDG KDYIALNEDL RSWTAADMAA QNTQRKWEAA DATA SEQUENCE GEAEQHRTYL EGEcLEWLRR YLENGKETLQ RADPPKTHVT HHPVSDQEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGKEQRYTcH VQHEGLREPL 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.779 174.900 -0.201 0.000 0.946 1 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 2 S N -0.412 115.147 115.700 -0.235 0.000 2.525 2 S HA 0.796 5.266 4.470 -0.000 0.000 0.290 2 S C -0.606 173.793 174.600 -0.335 0.000 1.152 2 S CA -0.626 57.464 58.200 -0.183 0.000 1.072 2 S CB 1.498 64.660 63.200 -0.064 0.000 1.027 2 S HN 0.697 nan 8.310 nan 0.000 0.500 3 H N 0.660 119.759 119.070 0.048 0.000 2.797 3 H HA 0.785 5.341 4.556 -0.000 0.000 0.362 3 H C -0.395 174.988 175.328 0.092 0.000 1.183 3 H CA -0.606 55.481 56.048 0.065 0.000 1.197 3 H CB 1.986 31.779 29.762 0.052 0.000 1.835 3 H HN 0.902 nan 8.280 nan 0.000 0.567 4 S N 0.759 116.615 115.700 0.259 0.000 2.533 4 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 4 S C -0.853 173.889 174.600 0.238 0.000 1.143 4 S CA -0.978 57.354 58.200 0.220 0.000 0.891 4 S CB 2.205 65.511 63.200 0.177 0.000 1.105 4 S HN 0.606 nan 8.310 nan 0.000 0.468 5 M N 3.203 122.950 119.600 0.244 0.000 2.311 5 M HA 0.615 5.095 4.480 -0.000 0.000 0.325 5 M C -1.230 175.185 176.300 0.191 0.000 1.061 5 M CA -0.336 55.127 55.300 0.270 0.000 0.957 5 M CB 1.310 34.118 32.600 0.347 0.000 1.646 5 M HN 0.847 nan 8.290 nan 0.000 0.434 6 R N 3.575 124.119 120.500 0.074 0.000 2.725 6 R HA 0.490 4.830 4.340 -0.000 0.000 0.277 6 R C -2.041 173.958 176.300 -0.501 0.000 0.987 6 R CA -0.723 55.251 56.100 -0.211 0.000 0.901 6 R CB 2.281 32.413 30.300 -0.281 0.000 1.207 6 R HN 0.674 nan 8.270 nan 0.000 0.463 7 Y N 0.814 120.679 120.300 -0.726 0.000 2.468 7 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 7 Y C -0.506 174.920 175.900 -0.789 0.000 1.021 7 Y CA -0.683 57.078 58.100 -0.566 0.000 1.079 7 Y CB 1.746 39.878 38.460 -0.547 0.000 1.226 7 Y HN 0.385 nan 8.280 nan 0.000 0.460 8 F N 2.631 122.732 119.950 0.253 0.000 2.500 8 F HA 0.400 4.927 4.527 -0.000 0.000 0.349 8 F C -1.221 174.812 175.800 0.388 0.000 1.127 8 F CA -1.186 56.943 58.000 0.216 0.000 0.998 8 F CB 0.616 39.697 39.000 0.136 0.000 1.237 8 F HN 0.276 nan 8.300 nan 0.000 0.439 9 Y N 1.172 121.574 120.300 0.170 0.000 2.323 9 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 9 Y C 0.380 176.285 175.900 0.007 0.000 1.092 9 Y CA -1.666 56.459 58.100 0.042 0.000 1.150 9 Y CB 1.871 40.487 38.460 0.261 0.000 1.200 9 Y HN 0.382 nan 8.280 nan 0.000 0.472 10 T N 2.395 116.913 114.554 -0.061 0.000 2.847 10 T HA 0.385 4.735 4.350 -0.000 0.000 0.291 10 T C -0.601 174.096 174.700 -0.006 0.000 0.998 10 T CA -0.772 61.327 62.100 -0.002 0.000 0.967 10 T CB 0.667 69.516 68.868 -0.031 0.000 0.954 10 T HN 0.453 nan 8.240 nan 0.000 0.441 11 S N 3.953 119.743 115.700 0.149 0.000 2.498 11 S HA 0.505 4.975 4.470 -0.000 0.000 0.324 11 S C -0.282 174.401 174.600 0.138 0.000 1.071 11 S CA -0.722 57.608 58.200 0.217 0.000 1.113 11 S CB 0.383 63.766 63.200 0.305 0.000 0.976 11 S HN 0.587 nan 8.310 nan 0.000 0.462 12 M N 3.096 122.755 119.600 0.099 0.000 2.227 12 M HA 0.359 4.839 4.480 -0.000 0.000 0.335 12 M C 0.205 176.548 176.300 0.072 0.000 1.053 12 M CA -0.500 54.834 55.300 0.056 0.000 0.973 12 M CB 1.750 34.345 32.600 -0.007 0.000 1.623 12 M HN 0.589 nan 8.290 nan 0.000 0.434 13 S N 3.109 118.862 115.700 0.087 0.000 2.586 13 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 13 S C -0.204 174.429 174.600 0.055 0.000 1.281 13 S CA -0.902 57.354 58.200 0.094 0.000 1.035 13 S CB 0.769 64.052 63.200 0.138 0.000 0.962 13 S HN 0.864 nan 8.310 nan 0.000 0.512 14 R N -0.033 120.512 120.500 0.074 0.000 2.837 14 R HA 0.390 4.730 4.340 -0.000 0.000 0.245 14 R C -3.424 172.965 176.300 0.147 0.000 1.712 14 R CA -1.469 54.670 56.100 0.065 0.000 1.539 14 R CB -0.112 30.183 30.300 -0.009 0.000 1.490 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.019 nan 4.420 nan 0.000 0.271 15 P C 1.079 178.464 177.300 0.142 0.000 1.238 15 P CA 0.311 63.482 63.100 0.118 0.000 0.794 15 P CB 0.724 32.469 31.700 0.076 0.000 0.959 16 G N 1.144 110.021 108.800 0.129 0.000 2.514 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 16 G C 1.158 176.104 174.900 0.077 0.000 1.198 16 G CA 0.921 46.068 45.100 0.079 0.000 0.780 16 G HN 0.419 nan 8.290 nan 0.000 0.565 17 R N -2.480 118.068 120.500 0.081 0.000 2.556 17 R HA 0.086 4.426 4.340 -0.000 0.000 0.276 17 R C 0.038 176.404 176.300 0.109 0.000 0.931 17 R CA -0.754 55.379 56.100 0.056 0.000 1.061 17 R CB 0.018 30.308 30.300 -0.015 0.000 1.432 17 R HN 0.334 nan 8.270 nan 0.000 0.547 18 W N 4.562 125.867 121.300 0.009 0.000 2.493 18 W HA -0.112 4.547 4.660 -0.000 0.000 0.337 18 W C 0.507 177.037 176.519 0.018 0.000 1.234 18 W CA 0.789 58.140 57.345 0.010 0.000 1.286 18 W CB 0.218 29.682 29.460 0.006 0.000 1.188 18 W HN -0.045 nan 8.180 nan 0.000 0.564 19 E N 5.248 125.635 120.200 0.311 0.000 2.481 19 E HA -0.036 4.314 4.350 -0.000 0.000 0.263 19 E C -1.836 174.874 176.600 0.183 0.000 0.992 19 E CA -1.076 55.444 56.400 0.199 0.000 0.938 19 E CB -0.288 29.510 29.700 0.163 0.000 0.933 19 E HN 0.063 nan 8.360 nan 0.000 0.453 20 P HA -0.013 nan 4.420 nan 0.000 0.267 20 P C -0.202 177.166 177.300 0.114 0.000 1.201 20 P CA 0.490 63.659 63.100 0.115 0.000 0.775 20 P CB 0.490 32.257 31.700 0.112 0.000 0.854 21 R N 2.363 122.920 120.500 0.096 0.000 2.599 21 R HA 0.570 4.910 4.340 -0.000 0.000 0.295 21 R C -1.750 174.653 176.300 0.173 0.000 0.963 21 R CA -0.738 55.418 56.100 0.092 0.000 0.883 21 R CB 0.663 30.953 30.300 -0.018 0.000 1.171 21 R HN 0.392 nan 8.270 nan 0.000 0.450 22 F N 6.135 126.120 119.950 0.057 0.000 2.477 22 F HA 0.536 5.063 4.527 -0.000 0.000 0.335 22 F C -1.303 174.562 175.800 0.109 0.000 1.130 22 F CA -0.678 57.375 58.000 0.088 0.000 0.948 22 F CB 1.008 40.073 39.000 0.109 0.000 1.154 22 F HN 0.347 nan 8.300 nan 0.000 0.439 23 I N 5.731 125.946 120.570 -0.592 0.000 2.433 23 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 23 I C -0.618 175.106 176.117 -0.655 0.000 1.001 23 I CA -0.930 60.114 61.300 -0.426 0.000 1.119 23 I CB 1.852 39.725 38.000 -0.212 0.000 1.289 23 I HN 0.754 nan 8.210 nan 0.000 0.438 24 A N 5.931 128.567 122.820 -0.306 0.000 2.386 24 A HA 0.892 5.212 4.320 -0.000 0.000 0.311 24 A C -1.209 176.421 177.584 0.077 0.000 1.068 24 A CA -0.529 51.410 52.037 -0.164 0.000 0.743 24 A CB 1.874 20.759 19.000 -0.191 0.000 1.258 24 A HN 0.431 nan 8.150 nan 0.000 0.429 25 V N 0.945 120.983 119.914 0.206 0.000 2.808 25 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 25 V C 0.383 176.559 176.094 0.137 0.000 1.099 25 V CA -0.027 62.347 62.300 0.124 0.000 0.920 25 V CB 2.349 34.242 31.823 0.117 0.000 1.014 25 V HN 1.371 nan 8.190 nan 0.000 0.425 26 G N 2.518 111.121 108.800 -0.327 0.000 2.495 26 G HA2 0.713 4.673 3.960 -0.000 0.000 0.318 26 G HA3 0.713 4.673 3.960 -0.000 0.000 0.318 26 G C -1.986 172.493 174.900 -0.702 0.000 1.257 26 G CA -0.385 44.210 45.100 -0.841 0.000 0.962 26 G HN 0.452 nan 8.290 nan 0.000 0.483 27 Y N 0.239 120.492 120.300 -0.079 0.000 2.462 27 Y HA 0.515 5.065 4.550 -0.000 0.000 0.346 27 Y C -0.169 176.021 175.900 0.484 0.000 0.976 27 Y CA -0.766 57.522 58.100 0.314 0.000 1.044 27 Y CB 2.997 41.643 38.460 0.310 0.000 1.230 27 Y HN 0.358 nan 8.280 nan 0.000 0.455 28 V N 4.382 124.693 119.914 0.662 0.000 2.350 28 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 28 V C -0.367 175.981 176.094 0.423 0.000 1.014 28 V CA -0.639 61.907 62.300 0.409 0.000 0.831 28 V CB 0.654 32.594 31.823 0.194 0.000 1.000 28 V HN 0.991 nan 8.190 nan 0.000 0.433 29 D N 3.483 124.092 120.400 0.348 0.000 3.845 29 D HA -0.229 4.411 4.640 -0.000 0.000 0.144 29 D C 0.597 177.083 176.300 0.309 0.000 0.889 29 D CA 1.768 55.948 54.000 0.300 0.000 1.096 29 D CB -0.400 40.607 40.800 0.345 0.000 0.515 29 D HN 0.668 nan 8.370 nan 0.000 0.525 30 D N 0.522 121.129 120.400 0.344 0.000 2.427 30 D HA 0.184 4.823 4.640 -0.000 0.000 0.224 30 D C -0.352 176.367 176.300 0.698 0.000 1.157 30 D CA 0.442 54.666 54.000 0.374 0.000 0.828 30 D CB 0.195 41.082 40.800 0.145 0.000 0.974 30 D HN 0.062 nan 8.370 nan 0.000 0.498 31 T N 0.778 115.770 114.554 0.731 0.000 2.791 31 T HA 0.193 4.543 4.350 -0.000 0.000 0.288 31 T C -0.018 174.971 174.700 0.481 0.000 0.999 31 T CA -0.594 61.878 62.100 0.620 0.000 0.952 31 T CB 2.504 71.718 68.868 0.576 0.000 0.938 31 T HN -0.036 nan 8.240 nan 0.000 0.444 32 Q N 2.343 122.178 119.800 0.057 0.000 2.373 32 Q HA 0.319 4.659 4.340 -0.000 0.000 0.255 32 Q C -0.188 175.721 176.000 -0.151 0.000 0.980 32 Q CA -0.045 55.439 55.803 -0.531 0.000 0.882 32 Q CB 0.347 28.643 28.738 -0.737 0.000 1.249 32 Q HN 0.824 nan 8.270 nan 0.000 0.438 33 F N 1.591 121.339 119.950 -0.338 0.000 2.856 33 F HA 0.310 4.837 4.527 0.000 0.000 0.338 33 F C -0.599 175.072 175.800 -0.215 0.000 1.005 33 F CA -0.343 57.415 58.000 -0.404 0.000 1.155 33 F CB 0.296 38.934 39.000 -0.603 0.000 1.010 33 F HN 0.228 nan 8.300 nan 0.000 0.587 34 V N -0.162 119.332 119.914 -0.699 0.000 3.130 34 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 34 V C -0.899 175.081 176.094 -0.190 0.000 1.158 34 V CA -1.133 61.002 62.300 -0.275 0.000 1.029 34 V CB 1.958 33.688 31.823 -0.155 0.000 1.057 34 V HN 0.542 nan 8.190 nan 0.000 0.436 35 R N 1.327 121.827 120.500 -0.000 0.000 2.707 35 R HA 0.778 5.118 4.340 -0.000 0.000 0.272 35 R C -2.579 173.823 176.300 0.171 0.000 1.011 35 R CA -0.545 55.570 56.100 0.025 0.000 0.893 35 R CB 2.528 32.804 30.300 -0.039 0.000 1.233 35 R HN 0.940 nan 8.270 nan 0.000 0.464 36 F N 2.018 121.954 119.950 -0.022 0.000 2.615 36 F HA 0.401 4.928 4.527 -0.000 0.000 0.312 36 F C -1.909 173.875 175.800 -0.027 0.000 1.119 36 F CA -0.521 57.482 58.000 0.004 0.000 0.979 36 F CB 2.303 41.337 39.000 0.058 0.000 1.266 36 F HN 0.613 nan 8.300 nan 0.000 0.444 37 D N 2.372 122.286 120.400 -0.811 0.000 2.602 37 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 37 D C 0.401 176.298 176.300 -0.672 0.000 1.325 37 D CA 0.154 53.846 54.000 -0.512 0.000 0.952 37 D CB 1.927 42.554 40.800 -0.288 0.000 1.317 37 D HN 0.502 nan 8.370 nan 0.000 0.577 38 S N 2.282 117.779 115.700 -0.337 0.000 2.465 38 S HA -0.163 4.307 4.470 -0.000 0.000 0.241 38 S C 1.029 175.571 174.600 -0.096 0.000 1.000 38 S CA 0.920 59.052 58.200 -0.112 0.000 0.964 38 S CB 0.129 63.451 63.200 0.204 0.000 0.763 38 S HN 0.365 nan 8.310 nan 0.000 0.512 39 D N 1.815 122.141 120.400 -0.122 0.000 2.271 39 D HA 0.405 5.045 4.640 -0.000 0.000 0.206 39 D C 1.155 177.401 176.300 -0.090 0.000 0.967 39 D CA 0.745 54.702 54.000 -0.071 0.000 0.867 39 D CB -0.232 40.525 40.800 -0.072 0.000 0.960 39 D HN 0.587 nan 8.370 nan 0.000 0.509 40 A N 0.384 123.107 122.820 -0.161 0.000 2.409 40 A HA 0.450 4.770 4.320 -0.000 0.000 0.246 40 A C 1.512 179.029 177.584 -0.111 0.000 1.099 40 A CA 0.536 52.488 52.037 -0.143 0.000 0.789 40 A CB 0.279 19.165 19.000 -0.191 0.000 1.053 40 A HN 0.151 nan 8.150 nan 0.000 0.503 41 A N 0.049 122.819 122.820 -0.082 0.000 1.855 41 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 41 A C 2.492 180.044 177.584 -0.053 0.000 1.195 41 A CA 1.962 53.967 52.037 -0.053 0.000 0.610 41 A CB -1.338 17.638 19.000 -0.040 0.000 0.837 41 A HN 1.433 nan 8.150 nan 0.000 0.444 42 S N -1.426 114.234 115.700 -0.067 0.000 2.393 42 S HA -0.356 4.114 4.470 -0.000 0.000 0.235 42 S C 1.100 175.692 174.600 -0.013 0.000 1.061 42 S CA 2.286 60.458 58.200 -0.047 0.000 1.129 42 S CB -0.374 62.788 63.200 -0.063 0.000 1.011 42 S HN 0.580 nan 8.310 nan 0.000 0.436 43 Q N -0.306 119.469 119.800 -0.042 0.000 2.503 43 Q HA -0.144 4.196 4.340 -0.000 0.000 0.267 43 Q C -0.411 175.739 176.000 0.250 0.000 1.030 43 Q CA 1.241 57.083 55.803 0.064 0.000 1.041 43 Q CB -1.658 27.125 28.738 0.075 0.000 1.406 43 Q HN 0.769 nan 8.270 nan 0.000 0.524 44 R N -0.767 119.869 120.500 0.227 0.000 2.836 44 R HA 0.623 4.963 4.340 -0.000 0.000 0.269 44 R C -0.041 176.498 176.300 0.399 0.000 1.010 44 R CA -1.296 54.981 56.100 0.296 0.000 0.930 44 R CB 0.749 31.136 30.300 0.144 0.000 1.218 44 R HN 0.056 nan 8.270 nan 0.000 0.473 45 M N 2.014 121.854 119.600 0.400 0.000 2.227 45 M HA 0.081 4.561 4.480 -0.000 0.000 0.349 45 M C -0.759 175.739 176.300 0.331 0.000 1.443 45 M CA 1.003 56.558 55.300 0.425 0.000 1.110 45 M CB 0.309 33.149 32.600 0.400 0.000 1.773 45 M HN 0.383 nan 8.290 nan 0.000 0.463 46 E N 6.976 127.294 120.200 0.198 0.000 2.191 46 E HA 0.491 4.841 4.350 -0.000 0.000 0.274 46 E C -2.471 174.161 176.600 0.053 0.000 0.948 46 E CA -2.121 54.263 56.400 -0.027 0.000 0.802 46 E CB 0.891 30.551 29.700 -0.066 0.000 1.137 46 E HN 0.482 nan 8.360 nan 0.000 0.397 47 P HA 0.105 nan 4.420 nan 0.000 0.275 47 P C -0.203 177.071 177.300 -0.042 0.000 1.227 47 P CA -0.268 62.884 63.100 0.087 0.000 0.781 47 P CB 0.970 32.661 31.700 -0.015 0.000 0.906 48 R N 0.855 121.308 120.500 -0.079 0.000 2.549 48 R HA 0.492 4.832 4.340 -0.000 0.000 0.344 48 R C -0.024 176.160 176.300 -0.192 0.000 0.979 48 R CA -0.346 55.672 56.100 -0.137 0.000 1.140 48 R CB 0.563 30.767 30.300 -0.160 0.000 1.377 48 R HN 0.577 nan 8.270 nan 0.000 0.541 49 A N 0.461 123.110 122.820 -0.286 0.000 2.486 49 A HA 0.612 4.932 4.320 -0.000 0.000 0.300 49 A C -2.277 175.005 177.584 -0.504 0.000 1.048 49 A CA -1.205 50.537 52.037 -0.492 0.000 0.696 49 A CB 1.870 20.317 19.000 -0.922 0.000 1.278 49 A HN -0.177 nan 8.150 nan 0.000 0.405 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 1.258 178.513 177.300 -0.076 0.000 1.153 50 P CA 1.736 64.749 63.100 -0.146 0.000 0.858 50 P CB -0.056 31.626 31.700 -0.031 0.000 0.789 51 W N -0.333 121.008 121.300 0.070 0.000 2.961 51 W HA 0.103 4.763 4.660 -0.000 0.000 0.240 51 W C 0.646 177.225 176.519 0.100 0.000 1.305 51 W CA 0.467 57.852 57.345 0.068 0.000 1.465 51 W CB -1.192 28.292 29.460 0.040 0.000 1.135 51 W HN -0.109 nan 8.180 nan 0.000 0.688 52 V N -1.945 118.005 119.914 0.059 0.000 3.431 52 V HA 0.083 4.203 4.120 -0.000 0.000 0.253 52 V C 1.929 178.223 176.094 0.334 0.000 1.184 52 V CA 0.830 63.242 62.300 0.187 0.000 1.104 52 V CB -0.514 31.367 31.823 0.096 0.000 0.799 52 V HN 0.039 nan 8.190 nan 0.000 0.462 53 E N 0.732 121.082 120.200 0.249 0.000 2.171 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 53 E C 1.080 177.849 176.600 0.282 0.000 0.997 53 E CA 1.074 57.630 56.400 0.260 0.000 0.810 53 E CB 0.016 29.766 29.700 0.083 0.000 0.738 53 E HN 0.592 nan 8.360 nan 0.000 0.467 54 Q N 1.342 121.277 119.800 0.225 0.000 3.179 54 Q HA 0.087 4.427 4.340 -0.000 0.000 0.328 54 Q C -0.702 175.413 176.000 0.192 0.000 1.336 54 Q CA 0.484 56.400 55.803 0.189 0.000 0.939 54 Q CB 0.297 29.122 28.738 0.145 0.000 1.658 54 Q HN 0.153 nan 8.270 nan 0.000 0.486 55 E N 0.084 120.454 120.200 0.283 0.000 2.248 55 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 55 E C -0.029 176.759 176.600 0.313 0.000 0.877 55 E CA -0.655 55.841 56.400 0.159 0.000 0.759 55 E CB 2.095 31.627 29.700 -0.279 0.000 1.182 55 E HN 0.378 nan 8.360 nan 0.000 0.418 56 G N 2.750 111.685 108.800 0.225 0.000 2.562 56 G HA2 0.038 3.998 3.960 -0.000 0.000 0.233 56 G HA3 0.038 3.998 3.960 -0.000 0.000 0.233 56 G C -1.293 173.838 174.900 0.385 0.000 1.266 56 G CA -0.694 44.564 45.100 0.263 0.000 0.852 56 G HN 0.309 nan 8.290 nan 0.000 0.581 57 P HA -0.144 nan 4.420 nan 0.000 0.219 57 P C 1.215 178.695 177.300 0.301 0.000 1.146 57 P CA 1.257 64.570 63.100 0.355 0.000 0.808 57 P CB 0.294 32.122 31.700 0.214 0.000 0.779 58 E N -0.888 119.451 120.200 0.232 0.000 2.150 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 58 E C 2.090 178.785 176.600 0.158 0.000 0.985 58 E CA 0.568 57.071 56.400 0.172 0.000 0.814 58 E CB -0.483 29.306 29.700 0.148 0.000 0.752 58 E HN 0.178 nan 8.360 nan 0.000 0.466 59 Y N -0.395 119.932 120.300 0.045 0.000 2.114 59 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 59 Y C 1.535 177.342 175.900 -0.154 0.000 1.143 59 Y CA 2.083 60.113 58.100 -0.117 0.000 1.135 59 Y CB -0.578 37.734 38.460 -0.246 0.000 0.980 59 Y HN 0.090 nan 8.280 nan 0.000 0.499 60 W N 0.910 122.324 121.300 0.190 0.000 2.425 60 W HA -0.111 4.549 4.660 -0.000 0.000 0.277 60 W C 1.960 178.467 176.519 -0.020 0.000 1.231 60 W CA 0.910 58.295 57.345 0.068 0.000 1.248 60 W CB -0.286 29.283 29.460 0.181 0.000 1.117 60 W HN 0.106 nan 8.180 nan 0.000 0.568 61 D N -0.197 120.315 120.400 0.187 0.000 2.117 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 61 D C 2.105 178.405 176.300 -0.000 0.000 0.982 61 D CA 1.238 55.297 54.000 0.098 0.000 0.828 61 D CB -0.428 40.428 40.800 0.094 0.000 0.967 61 D HN 0.114 nan 8.370 nan 0.000 0.464 62 R N 0.781 121.235 120.500 -0.076 0.000 2.062 62 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 62 R C 1.790 177.973 176.300 -0.195 0.000 1.136 62 R CA 1.087 57.104 56.100 -0.138 0.000 0.948 62 R CB 0.068 30.263 30.300 -0.175 0.000 0.845 62 R HN 0.011 nan 8.270 nan 0.000 0.430 63 E N 0.119 120.136 120.200 -0.305 0.000 2.130 63 E HA -0.172 4.177 4.350 -0.000 0.000 0.196 63 E C 1.928 178.431 176.600 -0.161 0.000 0.998 63 E CA 1.917 58.148 56.400 -0.282 0.000 0.806 63 E CB -0.478 29.011 29.700 -0.352 0.000 0.738 63 E HN 0.420 nan 8.360 nan 0.000 0.459 64 T N 1.033 115.547 114.554 -0.067 0.000 2.821 64 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 64 T C 1.951 176.575 174.700 -0.126 0.000 1.046 64 T CA 0.891 62.962 62.100 -0.048 0.000 1.139 64 T CB -0.066 68.844 68.868 0.070 0.000 0.871 64 T HN 0.138 nan 8.240 nan 0.000 0.454 65 R N 1.099 121.538 120.500 -0.102 0.000 2.083 65 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 65 R C 2.419 178.619 176.300 -0.167 0.000 1.137 65 R CA 1.437 57.472 56.100 -0.108 0.000 0.951 65 R CB -0.282 29.970 30.300 -0.080 0.000 0.851 65 R HN 0.324 nan 8.270 nan 0.000 0.434 66 N N 0.249 118.832 118.700 -0.195 0.000 2.043 66 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 66 N C 1.743 177.047 175.510 -0.344 0.000 1.037 66 N CA 1.403 54.319 53.050 -0.224 0.000 0.851 66 N CB -0.212 38.157 38.487 -0.197 0.000 1.027 66 N HN 0.117 nan 8.380 nan 0.000 0.422 67 M N 1.254 120.565 119.600 -0.481 0.000 2.080 67 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 67 M C 1.817 177.669 176.300 -0.747 0.000 1.068 67 M CA 1.354 56.136 55.300 -0.862 0.000 1.109 67 M CB -0.969 30.659 32.600 -1.620 0.000 1.342 67 M HN 0.141 nan 8.290 nan 0.000 0.405 68 K N -0.024 120.110 120.400 -0.443 0.000 2.097 68 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 68 K C 2.129 178.601 176.600 -0.213 0.000 1.049 68 K CA 1.426 57.591 56.287 -0.203 0.000 0.933 68 K CB -0.241 32.210 32.500 -0.081 0.000 0.717 68 K HN 0.311 nan 8.250 nan 0.000 0.442 69 A N 1.701 124.380 122.820 -0.235 0.000 1.898 69 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 69 A C 1.931 179.356 177.584 -0.265 0.000 1.181 69 A CA 1.325 53.245 52.037 -0.197 0.000 0.620 69 A CB -0.249 18.654 19.000 -0.161 0.000 0.819 69 A HN 0.167 nan 8.150 nan 0.000 0.442 70 E N -0.208 119.734 120.200 -0.431 0.000 2.077 70 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 70 E C 2.063 178.240 176.600 -0.705 0.000 0.989 70 E CA 1.776 57.796 56.400 -0.633 0.000 0.800 70 E CB -0.772 28.265 29.700 -1.104 0.000 0.746 70 E HN 0.610 nan 8.360 nan 0.000 0.452 71 T N 1.683 115.853 114.554 -0.641 0.000 2.867 71 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 71 T C 1.769 176.400 174.700 -0.115 0.000 1.057 71 T CA 0.838 62.764 62.100 -0.289 0.000 1.136 71 T CB 0.032 68.883 68.868 -0.028 0.000 0.874 71 T HN 0.056 nan 8.240 nan 0.000 0.466 72 Q N 0.952 120.679 119.800 -0.123 0.000 2.187 72 Q HA 0.090 4.430 4.340 -0.000 0.000 0.199 72 Q C 2.080 178.051 176.000 -0.048 0.000 0.957 72 Q CA 0.773 56.541 55.803 -0.059 0.000 0.857 72 Q CB -0.310 28.395 28.738 -0.055 0.000 0.929 72 Q HN 0.465 nan 8.270 nan 0.000 0.453 73 N N 0.961 119.615 118.700 -0.077 0.000 2.270 73 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 73 N C 1.670 177.178 175.510 -0.004 0.000 1.016 73 N CA 1.022 54.050 53.050 -0.037 0.000 0.870 73 N CB -0.194 38.269 38.487 -0.040 0.000 0.979 73 N HN 0.183 nan 8.380 nan 0.000 0.431 74 A N 2.122 124.937 122.820 -0.008 0.000 1.884 74 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 74 A C -0.199 177.426 177.584 0.069 0.000 1.197 74 A CA 1.772 53.849 52.037 0.067 0.000 0.637 74 A CB -1.663 17.409 19.000 0.120 0.000 0.827 74 A HN 0.232 nan 8.150 nan 0.000 0.450 75 P HA -0.100 nan 4.420 nan 0.000 0.215 75 P C 1.612 178.926 177.300 0.024 0.000 1.153 75 P CA 1.570 64.699 63.100 0.048 0.000 0.853 75 P CB -0.207 31.517 31.700 0.041 0.000 0.788 76 V N -0.006 119.915 119.914 0.011 0.000 2.358 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 76 V C 2.153 178.231 176.094 -0.027 0.000 1.047 76 V CA 1.924 64.219 62.300 -0.008 0.000 1.035 76 V CB -1.378 30.443 31.823 -0.003 0.000 0.658 76 V HN 0.100 nan 8.190 nan 0.000 0.452 77 N N 0.661 119.361 118.700 -0.000 0.000 2.043 77 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 77 N C 1.811 177.283 175.510 -0.063 0.000 1.037 77 N CA 1.535 54.578 53.050 -0.011 0.000 0.851 77 N CB -0.582 37.940 38.487 0.058 0.000 1.027 77 N HN 0.392 nan 8.380 nan 0.000 0.422 78 L N 0.649 121.873 121.223 0.001 0.000 2.131 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 78 L C 2.638 179.477 176.870 -0.052 0.000 1.092 78 L CA 0.935 55.788 54.840 0.022 0.000 0.759 78 L CB -0.262 41.855 42.059 0.097 0.000 0.903 78 L HN 0.137 nan 8.230 nan 0.000 0.435 79 R N 0.614 121.075 120.500 -0.065 0.000 2.073 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 79 R C 1.844 178.017 176.300 -0.211 0.000 1.120 79 R CA 1.598 57.642 56.100 -0.093 0.000 0.967 79 R CB -0.493 29.774 30.300 -0.055 0.000 0.862 79 R HN 0.524 nan 8.270 nan 0.000 0.436 80 N N 0.144 118.676 118.700 -0.280 0.000 2.025 80 N HA -0.195 4.545 4.740 -0.000 0.000 0.194 80 N C 1.856 176.760 175.510 -1.009 0.000 1.044 80 N CA 1.332 54.059 53.050 -0.539 0.000 0.851 80 N CB -0.145 38.094 38.487 -0.413 0.000 1.036 80 N HN 0.022 nan 8.380 nan 0.000 0.422 81 L N 1.199 121.944 121.223 -0.797 0.000 2.131 81 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 81 L C 2.403 178.978 176.870 -0.492 0.000 1.092 81 L CA 1.095 55.458 54.840 -0.795 0.000 0.759 81 L CB -0.365 41.189 42.059 -0.842 0.000 0.903 81 L HN 0.155 nan 8.230 nan 0.000 0.435 82 R N -0.253 120.041 120.500 -0.342 0.000 2.152 82 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 82 R C 2.043 178.256 176.300 -0.144 0.000 1.117 82 R CA 1.315 57.305 56.100 -0.183 0.000 0.981 82 R CB -0.416 29.816 30.300 -0.114 0.000 0.870 82 R HN 0.483 nan 8.270 nan 0.000 0.451 83 G N -0.917 107.726 108.800 -0.262 0.000 2.426 83 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 83 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 83 G C 0.923 175.774 174.900 -0.082 0.000 1.156 83 G CA 0.041 45.038 45.100 -0.172 0.000 0.802 83 G HN 0.252 nan 8.290 nan 0.000 0.534 84 Y N -0.103 120.071 120.300 -0.210 0.000 2.274 84 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 84 Y C 1.764 177.430 175.900 -0.389 0.000 1.145 84 Y CA -0.165 57.723 58.100 -0.353 0.000 1.203 84 Y CB -0.672 37.461 38.460 -0.545 0.000 0.984 84 Y HN 0.279 nan 8.280 nan 0.000 0.533 85 Y N -0.070 120.267 120.300 0.062 0.000 2.493 85 Y HA 0.158 4.708 4.550 -0.000 0.000 0.275 85 Y C 0.971 176.893 175.900 0.037 0.000 1.183 85 Y CA -0.540 57.593 58.100 0.054 0.000 1.258 85 Y CB -0.573 37.926 38.460 0.065 0.000 1.108 85 Y HN 0.102 nan 8.280 nan 0.000 0.521 86 N N 1.284 120.051 118.700 0.112 0.000 2.710 86 N HA -0.262 4.477 4.740 -0.000 0.000 0.249 86 N C -0.548 175.016 175.510 0.091 0.000 1.059 86 N CA 0.574 53.671 53.050 0.078 0.000 0.720 86 N CB -0.928 37.603 38.487 0.074 0.000 0.983 86 N HN 0.515 nan 8.380 nan 0.000 0.544 87 Q N -0.058 119.798 119.800 0.093 0.000 2.293 87 Q HA 0.313 4.652 4.340 -0.000 0.000 0.251 87 Q C 0.005 176.065 176.000 0.099 0.000 0.930 87 Q CA -0.323 55.542 55.803 0.104 0.000 0.893 87 Q CB 0.721 29.496 28.738 0.062 0.000 1.215 87 Q HN 0.435 nan 8.270 nan 0.000 0.425 88 S N 2.460 118.235 115.700 0.126 0.000 2.702 88 S HA -0.126 4.344 4.470 -0.000 0.000 0.314 88 S C 0.969 175.642 174.600 0.123 0.000 1.244 88 S CA 0.228 58.495 58.200 0.112 0.000 1.058 88 S CB 0.106 63.372 63.200 0.111 0.000 0.783 88 S HN 0.699 nan 8.310 nan 0.000 0.503 89 E N 1.756 122.006 120.200 0.082 0.000 2.478 89 E HA -0.003 4.346 4.350 -0.000 0.000 0.198 89 E C 0.956 177.606 176.600 0.082 0.000 1.046 89 E CA 0.784 57.229 56.400 0.075 0.000 0.870 89 E CB -0.054 29.674 29.700 0.047 0.000 0.818 89 E HN 0.707 nan 8.360 nan 0.000 0.527 90 A N 1.294 124.161 122.820 0.080 0.000 2.574 90 A HA 0.463 4.783 4.320 -0.000 0.000 0.283 90 A C 0.619 178.237 177.584 0.057 0.000 1.270 90 A CA 0.021 52.096 52.037 0.063 0.000 0.945 90 A CB 0.414 19.440 19.000 0.045 0.000 1.127 90 A HN 0.233 nan 8.150 nan 0.000 0.522 91 G N -0.940 107.910 108.800 0.085 0.000 2.489 91 G HA2 0.511 4.471 3.960 -0.000 0.000 0.327 91 G HA3 0.511 4.471 3.960 -0.000 0.000 0.327 91 G C -0.480 174.377 174.900 -0.072 0.000 1.189 91 G CA -0.311 44.786 45.100 -0.005 0.000 0.962 91 G HN 0.130 nan 8.290 nan 0.000 0.486 92 S N 0.016 115.557 115.700 -0.265 0.000 2.541 92 S HA 0.644 5.113 4.470 -0.000 0.000 0.283 92 S C -0.643 173.603 174.600 -0.590 0.000 1.196 92 S CA -0.518 57.534 58.200 -0.247 0.000 1.062 92 S CB 0.806 63.912 63.200 -0.157 0.000 1.009 92 S HN 0.569 nan 8.310 nan 0.000 0.502 93 H N 0.165 119.214 119.070 -0.036 0.000 3.008 93 H HA 0.494 5.050 4.556 -0.000 0.000 0.354 93 H C -1.005 174.274 175.328 -0.082 0.000 1.252 93 H CA -0.598 55.383 56.048 -0.112 0.000 1.117 93 H CB 1.946 31.678 29.762 -0.051 0.000 1.857 93 H HN 0.479 nan 8.280 nan 0.000 0.547 94 T N 2.131 116.662 114.554 -0.038 0.000 2.886 94 T HA 0.487 4.836 4.350 -0.000 0.000 0.292 94 T C 0.087 174.828 174.700 0.069 0.000 1.012 94 T CA -0.592 61.513 62.100 0.009 0.000 0.982 94 T CB 1.194 70.040 68.868 -0.036 0.000 1.018 94 T HN 0.288 nan 8.240 nan 0.000 0.451 95 I N 3.107 123.771 120.570 0.156 0.000 2.382 95 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 95 I C -0.102 176.128 176.117 0.188 0.000 1.002 95 I CA -0.718 60.700 61.300 0.197 0.000 1.135 95 I CB 1.762 39.886 38.000 0.207 0.000 1.288 95 I HN 0.425 nan 8.210 nan 0.000 0.448 96 Q N 5.638 125.545 119.800 0.178 0.000 2.274 96 Q HA 0.638 4.978 4.340 -0.000 0.000 0.260 96 Q C -0.667 175.456 176.000 0.205 0.000 0.974 96 Q CA -0.861 55.055 55.803 0.189 0.000 0.876 96 Q CB 3.017 31.847 28.738 0.154 0.000 1.297 96 Q HN 0.445 nan 8.270 nan 0.000 0.446 97 R N 2.307 122.932 120.500 0.209 0.000 2.538 97 R HA 0.478 4.818 4.340 -0.000 0.000 0.292 97 R C -1.601 174.707 176.300 0.013 0.000 1.008 97 R CA -0.457 55.706 56.100 0.104 0.000 0.896 97 R CB 1.306 31.645 30.300 0.064 0.000 1.187 97 R HN 0.530 nan 8.270 nan 0.000 0.440 98 M N 6.105 125.688 119.600 -0.027 0.000 2.321 98 M HA 0.369 4.848 4.480 -0.000 0.000 0.315 98 M C -1.936 174.322 176.300 -0.070 0.000 1.052 98 M CA -0.664 54.538 55.300 -0.165 0.000 0.936 98 M CB 1.532 34.071 32.600 -0.101 0.000 1.639 98 M HN 0.771 nan 8.290 nan 0.000 0.433 99 Y N 1.886 122.076 120.300 -0.183 0.000 2.655 99 Y HA 0.923 5.473 4.550 -0.000 0.000 0.336 99 Y C -0.514 175.490 175.900 0.175 0.000 1.154 99 Y CA -0.373 57.765 58.100 0.063 0.000 1.055 99 Y CB 1.100 39.613 38.460 0.089 0.000 1.295 99 Y HN 0.969 nan 8.280 nan 0.000 0.465 100 G N -0.690 108.442 108.800 0.554 0.000 2.369 100 G HA2 0.412 4.372 3.960 -0.000 0.000 0.293 100 G HA3 0.412 4.372 3.960 -0.000 0.000 0.293 100 G C -1.566 173.634 174.900 0.500 0.000 1.301 100 G CA -0.547 44.834 45.100 0.469 0.000 0.913 100 G HN 1.601 nan 8.290 nan 0.000 0.540 101 c N -0.942 117.886 118.600 0.379 0.000 2.614 101 c HA 0.901 5.471 4.570 -0.000 0.000 0.320 101 c C -1.047 173.203 174.090 0.266 0.000 1.200 101 c CA -1.261 55.239 56.329 0.286 0.000 1.700 101 c CB 1.764 44.382 42.510 0.180 0.000 2.275 101 c HN 0.686 nan 8.230 nan 0.000 0.492 102 D N 1.601 122.128 120.400 0.212 0.000 2.344 102 D HA 0.510 5.150 4.640 -0.000 0.000 0.239 102 D C -0.797 175.573 176.300 0.117 0.000 1.064 102 D CA -0.025 54.085 54.000 0.184 0.000 0.829 102 D CB 1.832 42.751 40.800 0.197 0.000 1.129 102 D HN 0.630 nan 8.370 nan 0.000 0.506 103 L N 2.521 123.817 121.223 0.123 0.000 2.265 103 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 103 L C 0.500 177.416 176.870 0.076 0.000 1.058 103 L CA -0.166 54.732 54.840 0.097 0.000 0.809 103 L CB 1.041 43.173 42.059 0.121 0.000 1.179 103 L HN 0.357 nan 8.230 nan 0.000 0.429 104 G N 4.734 113.561 108.800 0.046 0.000 2.537 104 G HA2 0.398 4.358 3.960 -0.000 0.000 0.273 104 G HA3 0.398 4.358 3.960 -0.000 0.000 0.273 104 G C -1.964 172.953 174.900 0.027 0.000 1.189 104 G CA -1.037 44.079 45.100 0.027 0.000 0.881 104 G HN 0.646 nan 8.290 nan 0.000 0.535 105 P HA -0.074 nan 4.420 nan 0.000 0.223 105 P C 1.235 178.542 177.300 0.012 0.000 1.144 105 P CA 1.279 64.386 63.100 0.012 0.000 0.783 105 P CB 0.217 31.916 31.700 -0.002 0.000 0.771 106 D N -1.805 118.599 120.400 0.007 0.000 2.323 106 D HA 0.006 4.646 4.640 -0.000 0.000 0.209 106 D C 1.441 177.741 176.300 0.002 0.000 0.973 106 D CA 1.043 55.044 54.000 0.002 0.000 0.874 106 D CB -0.773 40.026 40.800 -0.002 0.000 0.930 106 D HN 0.220 nan 8.370 nan 0.000 0.521 107 G N 0.582 109.387 108.800 0.009 0.000 2.141 107 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 107 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 107 G C 0.232 175.130 174.900 -0.003 0.000 0.984 107 G CA 0.106 45.209 45.100 0.004 0.000 0.660 107 G HN 0.535 nan 8.290 nan 0.000 0.525 108 R N -1.043 119.457 120.500 0.001 0.000 2.919 108 R HA 0.696 5.036 4.340 -0.000 0.000 0.260 108 R C -0.010 176.291 176.300 0.003 0.000 1.067 108 R CA -1.174 54.923 56.100 -0.005 0.000 1.003 108 R CB 0.912 31.206 30.300 -0.010 0.000 1.192 108 R HN 0.256 nan 8.270 nan 0.000 0.488 109 L N 3.354 124.575 121.223 -0.003 0.000 2.654 109 L HA -0.023 4.317 4.340 -0.000 0.000 0.271 109 L C 0.500 177.369 176.870 -0.001 0.000 1.169 109 L CA 0.519 55.361 54.840 0.003 0.000 0.947 109 L CB 0.363 42.417 42.059 -0.008 0.000 1.232 109 L HN 0.681 nan 8.230 nan 0.000 0.486 110 L N 4.988 126.219 121.223 0.012 0.000 2.127 110 L HA 0.239 4.579 4.340 -0.000 0.000 0.203 110 L C 0.921 177.780 176.870 -0.019 0.000 1.080 110 L CA 1.077 55.920 54.840 0.006 0.000 0.768 110 L CB -0.246 41.829 42.059 0.026 0.000 0.924 110 L HN 0.840 nan 8.230 nan 0.000 0.444 111 R N -1.795 118.687 120.500 -0.030 0.000 2.663 111 R HA 0.538 4.878 4.340 -0.000 0.000 0.267 111 R C -1.116 175.053 176.300 -0.219 0.000 1.038 111 R CA -0.188 55.821 56.100 -0.151 0.000 0.886 111 R CB 1.154 31.339 30.300 -0.191 0.000 1.249 111 R HN 0.132 nan 8.270 nan 0.000 0.463 112 G N 1.443 110.029 108.800 -0.355 0.000 2.498 112 G HA2 0.664 4.624 3.960 -0.000 0.000 0.312 112 G HA3 0.664 4.624 3.960 -0.000 0.000 0.312 112 G C -1.855 172.780 174.900 -0.441 0.000 1.230 112 G CA -0.397 44.574 45.100 -0.216 0.000 0.968 112 G HN 0.381 nan 8.290 nan 0.000 0.481 113 Y N -1.164 119.288 120.300 0.252 0.000 2.534 113 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 113 Y C -0.368 175.758 175.900 0.376 0.000 1.031 113 Y CA -0.790 57.459 58.100 0.248 0.000 1.022 113 Y CB 3.019 41.588 38.460 0.183 0.000 1.292 113 Y HN 0.803 nan 8.280 nan 0.000 0.459 114 H N 1.847 121.105 119.070 0.314 0.000 3.225 114 H HA 0.284 4.840 4.556 -0.000 0.000 0.338 114 H C -1.818 173.675 175.328 0.275 0.000 1.433 114 H CA -0.505 55.654 56.048 0.184 0.000 1.648 114 H CB 0.616 30.230 29.762 -0.247 0.000 2.064 114 H HN 0.670 nan 8.280 nan 0.000 0.587 115 Q N 2.854 122.782 119.800 0.214 0.000 2.372 115 Q HA 0.710 5.050 4.340 -0.000 0.000 0.273 115 Q C -1.374 174.758 176.000 0.221 0.000 1.078 115 Q CA -1.283 54.698 55.803 0.297 0.000 0.806 115 Q CB 2.822 31.723 28.738 0.271 0.000 1.332 115 Q HN 0.366 nan 8.270 nan 0.000 0.435 116 S N 0.382 116.274 115.700 0.320 0.000 2.600 116 S HA 0.935 5.405 4.470 -0.000 0.000 0.300 116 S C -1.146 173.650 174.600 0.327 0.000 1.087 116 S CA -0.630 57.756 58.200 0.310 0.000 0.965 116 S CB 1.841 65.283 63.200 0.405 0.000 1.089 116 S HN 0.810 nan 8.310 nan 0.000 0.496 117 A N 1.264 124.247 122.820 0.271 0.000 2.435 117 A HA 0.750 5.070 4.320 -0.000 0.000 0.304 117 A C -2.047 175.681 177.584 0.240 0.000 1.064 117 A CA -0.529 51.666 52.037 0.263 0.000 0.727 117 A CB 1.109 20.219 19.000 0.182 0.000 1.284 117 A HN 0.763 nan 8.150 nan 0.000 0.415 118 Y N 1.465 121.812 120.300 0.078 0.000 2.338 118 Y HA 0.440 4.990 4.550 -0.000 0.000 0.328 118 Y C -0.320 175.587 175.900 0.011 0.000 0.965 118 Y CA -0.796 57.293 58.100 -0.020 0.000 1.208 118 Y CB 0.823 39.212 38.460 -0.119 0.000 1.132 118 Y HN 0.884 nan 8.280 nan 0.000 0.469 119 D N 4.325 124.497 120.400 -0.381 0.000 2.800 119 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 119 D C 1.170 177.394 176.300 -0.127 0.000 1.137 119 D CA 1.899 55.708 54.000 -0.318 0.000 0.718 119 D CB -1.239 39.288 40.800 -0.453 0.000 1.084 119 D HN 1.194 nan 8.370 nan 0.000 0.432 120 G N -1.172 107.601 108.800 -0.044 0.000 2.195 120 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 120 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 120 G C 0.320 175.243 174.900 0.038 0.000 0.984 120 G CA 0.497 45.597 45.100 -0.001 0.000 0.633 120 G HN 0.452 nan 8.290 nan 0.000 0.525 121 K N 1.052 121.490 120.400 0.063 0.000 2.164 121 K HA 0.380 4.699 4.320 -0.000 0.000 0.258 121 K C -0.638 176.066 176.600 0.172 0.000 0.951 121 K CA -0.958 55.390 56.287 0.101 0.000 0.844 121 K CB 1.023 33.577 32.500 0.091 0.000 1.099 121 K HN 0.086 nan 8.250 nan 0.000 0.435 122 D N 1.844 122.339 120.400 0.159 0.000 2.583 122 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 122 D C 0.175 176.633 176.300 0.263 0.000 1.128 122 D CA 0.887 55.004 54.000 0.193 0.000 0.859 122 D CB 0.399 41.285 40.800 0.145 0.000 1.169 122 D HN 0.501 nan 8.370 nan 0.000 0.481 123 Y N 3.097 123.491 120.300 0.156 0.000 2.624 123 Y HA 0.372 4.922 4.550 -0.000 0.000 0.260 123 Y C 0.271 176.233 175.900 0.104 0.000 1.090 123 Y CA 0.116 58.307 58.100 0.151 0.000 1.347 123 Y CB 0.563 39.131 38.460 0.179 0.000 1.349 123 Y HN 0.423 nan 8.280 nan 0.000 0.502 124 I N 0.643 121.294 120.570 0.135 0.000 2.894 124 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 124 I C -1.831 174.491 176.117 0.342 0.000 1.188 124 I CA -1.064 60.271 61.300 0.059 0.000 1.014 124 I CB 2.144 40.029 38.000 -0.192 0.000 1.242 124 I HN 0.220 nan 8.210 nan 0.000 0.430 125 A N 5.871 128.954 122.820 0.437 0.000 2.517 125 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 125 A C -1.824 176.077 177.584 0.528 0.000 1.050 125 A CA -0.501 51.840 52.037 0.507 0.000 0.694 125 A CB 1.555 20.741 19.000 0.311 0.000 1.277 125 A HN 0.623 nan 8.150 nan 0.000 0.400 126 L N 2.142 123.577 121.223 0.354 0.000 2.410 126 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 126 L C 0.193 177.004 176.870 -0.100 0.000 1.152 126 L CA 0.046 54.736 54.840 -0.250 0.000 0.855 126 L CB 0.074 41.854 42.059 -0.466 0.000 1.129 126 L HN 0.722 nan 8.230 nan 0.000 0.463 127 N N 2.961 121.559 118.700 -0.170 0.000 2.354 127 N HA -0.030 4.710 4.740 -0.000 0.000 0.246 127 N C 0.682 176.130 175.510 -0.104 0.000 1.285 127 N CA -0.069 52.929 53.050 -0.086 0.000 0.925 127 N CB 0.404 38.842 38.487 -0.082 0.000 1.174 127 N HN 0.705 nan 8.380 nan 0.000 0.478 128 E N -0.014 120.142 120.200 -0.072 0.000 2.333 128 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 128 E C 0.160 176.704 176.600 -0.094 0.000 1.007 128 E CA 0.914 57.259 56.400 -0.091 0.000 0.845 128 E CB 0.108 29.768 29.700 -0.066 0.000 0.766 128 E HN 0.541 nan 8.360 nan 0.000 0.507 129 D N -0.116 120.229 120.400 -0.091 0.000 2.355 129 D HA -0.131 4.509 4.640 -0.000 0.000 0.218 129 D C 1.008 177.243 176.300 -0.108 0.000 1.004 129 D CA 0.181 54.129 54.000 -0.086 0.000 0.880 129 D CB -0.312 40.444 40.800 -0.072 0.000 0.911 129 D HN 0.324 nan 8.370 nan 0.000 0.528 130 L N -1.308 119.826 121.223 -0.148 0.000 4.001 130 L HA -0.293 4.047 4.340 -0.000 0.000 0.413 130 L C 0.932 177.677 176.870 -0.208 0.000 1.185 130 L CA 0.547 55.281 54.840 -0.178 0.000 0.963 130 L CB -1.548 40.454 42.059 -0.095 0.000 1.976 130 L HN 0.208 nan 8.230 nan 0.000 0.939 131 R N -1.238 119.129 120.500 -0.223 0.000 2.544 131 R HA 0.220 4.559 4.340 -0.000 0.000 0.303 131 R C 0.427 176.599 176.300 -0.213 0.000 0.939 131 R CA 0.748 56.740 56.100 -0.181 0.000 1.102 131 R CB 1.181 31.422 30.300 -0.098 0.000 1.440 131 R HN 0.450 nan 8.270 nan 0.000 0.532 132 S N -1.097 114.421 115.700 -0.304 0.000 2.618 132 S HA 0.581 5.050 4.470 -0.000 0.000 0.277 132 S C -1.310 173.067 174.600 -0.371 0.000 1.138 132 S CA -0.970 57.089 58.200 -0.234 0.000 0.844 132 S CB 1.453 64.609 63.200 -0.073 0.000 1.127 132 S HN 0.172 nan 8.310 nan 0.000 0.474 133 W N 0.134 121.454 121.300 0.032 0.000 2.719 133 W HA 0.656 5.316 4.660 -0.000 0.000 0.352 133 W C -0.442 176.086 176.519 0.015 0.000 1.085 133 W CA -0.582 56.789 57.345 0.044 0.000 1.187 133 W CB 2.083 31.577 29.460 0.056 0.000 1.417 133 W HN 0.581 nan 8.180 nan 0.000 0.557 134 T N 2.227 116.958 114.554 0.296 0.000 2.892 134 T HA 0.577 4.927 4.350 -0.000 0.000 0.311 134 T C -0.378 174.376 174.700 0.090 0.000 1.033 134 T CA -0.476 61.713 62.100 0.148 0.000 0.991 134 T CB 0.461 69.397 68.868 0.114 0.000 0.981 134 T HN 0.491 nan 8.240 nan 0.000 0.457 135 A N 2.102 124.921 122.820 -0.001 0.000 2.331 135 A HA 0.762 5.082 4.320 -0.000 0.000 0.283 135 A C 1.421 178.944 177.584 -0.103 0.000 1.142 135 A CA -0.408 51.548 52.037 -0.134 0.000 0.812 135 A CB 0.424 19.291 19.000 -0.221 0.000 1.074 135 A HN 0.931 nan 8.150 nan 0.000 0.497 136 A N 1.798 124.539 122.820 -0.132 0.000 2.014 136 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 136 A C 0.589 178.156 177.584 -0.028 0.000 1.163 136 A CA 1.706 53.721 52.037 -0.037 0.000 0.652 136 A CB -0.398 18.617 19.000 0.026 0.000 0.808 136 A HN 1.004 nan 8.150 nan 0.000 0.449 137 D N -4.866 115.480 120.400 -0.088 0.000 2.779 137 D HA 0.210 4.850 4.640 -0.000 0.000 0.331 137 D C 0.318 176.535 176.300 -0.139 0.000 1.331 137 D CA -0.681 53.285 54.000 -0.056 0.000 0.866 137 D CB -0.293 40.536 40.800 0.048 0.000 1.409 137 D HN -0.199 nan 8.370 nan 0.000 0.486 138 M N 0.072 119.601 119.600 -0.118 0.000 2.358 138 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 138 M C 1.882 178.010 176.300 -0.287 0.000 1.064 138 M CA 1.627 56.822 55.300 -0.175 0.000 1.093 138 M CB -1.426 31.098 32.600 -0.128 0.000 1.401 138 M HN 0.681 nan 8.290 nan 0.000 0.440 139 A N 0.319 122.956 122.820 -0.305 0.000 1.841 139 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 139 A C 2.414 179.692 177.584 -0.511 0.000 1.195 139 A CA 2.077 53.826 52.037 -0.481 0.000 0.611 139 A CB -1.024 17.566 19.000 -0.684 0.000 0.835 139 A HN 0.454 nan 8.150 nan 0.000 0.443 140 A N -1.091 121.426 122.820 -0.505 0.000 2.024 140 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 140 A C 2.069 179.278 177.584 -0.624 0.000 1.164 140 A CA 1.872 53.377 52.037 -0.888 0.000 0.643 140 A CB -0.539 17.787 19.000 -1.122 0.000 0.806 140 A HN 0.654 nan 8.150 nan 0.000 0.451 141 Q N -0.456 119.066 119.800 -0.463 0.000 2.291 141 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 141 Q C 1.645 177.394 176.000 -0.419 0.000 0.970 141 Q CA 1.145 56.723 55.803 -0.374 0.000 0.876 141 Q CB -0.074 28.509 28.738 -0.258 0.000 0.935 141 Q HN 0.658 nan 8.270 nan 0.000 0.455 142 N N -0.602 117.766 118.700 -0.555 0.000 2.104 142 N HA -0.127 4.612 4.740 -0.000 0.000 0.190 142 N C 1.593 176.786 175.510 -0.528 0.000 1.024 142 N CA 1.768 54.439 53.050 -0.632 0.000 0.853 142 N CB -0.421 37.332 38.487 -1.223 0.000 1.008 142 N HN 0.193 nan 8.380 nan 0.000 0.424 143 T N 1.026 115.237 114.554 -0.571 0.000 2.737 143 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 143 T C 1.898 176.085 174.700 -0.853 0.000 1.038 143 T CA 1.036 62.737 62.100 -0.665 0.000 1.144 143 T CB -0.182 68.271 68.868 -0.691 0.000 0.866 143 T HN 0.343 nan 8.240 nan 0.000 0.434 144 Q N 0.908 120.283 119.800 -0.708 0.000 2.061 144 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 144 Q C 2.422 178.224 176.000 -0.332 0.000 0.984 144 Q CA 1.482 56.949 55.803 -0.562 0.000 0.846 144 Q CB -0.065 28.462 28.738 -0.351 0.000 0.902 144 Q HN 0.402 nan 8.270 nan 0.000 0.421 145 R N -0.078 120.259 120.500 -0.272 0.000 2.127 145 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 145 R C 2.314 178.545 176.300 -0.114 0.000 1.134 145 R CA 1.606 57.611 56.100 -0.159 0.000 0.975 145 R CB 0.027 30.233 30.300 -0.157 0.000 0.865 145 R HN 0.222 nan 8.270 nan 0.000 0.447 146 K N -0.735 119.566 120.400 -0.166 0.000 2.031 146 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 146 K C 1.753 178.418 176.600 0.109 0.000 1.049 146 K CA 1.138 57.398 56.287 -0.044 0.000 0.939 146 K CB -0.039 32.426 32.500 -0.058 0.000 0.717 146 K HN 0.190 nan 8.250 nan 0.000 0.438 147 W N 1.901 123.078 121.300 -0.206 0.000 2.425 147 W HA -0.028 4.631 4.660 -0.000 0.000 0.277 147 W C 1.654 178.132 176.519 -0.069 0.000 1.231 147 W CA 0.457 57.670 57.345 -0.219 0.000 1.248 147 W CB -0.582 28.546 29.460 -0.552 0.000 1.117 147 W HN 0.233 nan 8.180 nan 0.000 0.568 148 E N -0.054 120.237 120.200 0.153 0.000 2.107 148 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 148 E C 2.354 179.022 176.600 0.113 0.000 0.982 148 E CA 1.169 57.672 56.400 0.172 0.000 0.809 148 E CB -0.314 29.462 29.700 0.127 0.000 0.756 148 E HN 0.087 nan 8.360 nan 0.000 0.459 149 A N 1.302 124.166 122.820 0.074 0.000 1.933 149 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 149 A C 2.220 179.839 177.584 0.060 0.000 1.175 149 A CA 1.645 53.714 52.037 0.052 0.000 0.628 149 A CB -0.330 18.689 19.000 0.032 0.000 0.814 149 A HN 0.260 nan 8.150 nan 0.000 0.444 150 A N -1.389 121.478 122.820 0.079 0.000 2.275 150 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 150 A C 1.506 179.126 177.584 0.060 0.000 1.201 150 A CA 0.896 52.969 52.037 0.060 0.000 0.843 150 A CB -1.049 17.984 19.000 0.056 0.000 0.873 150 A HN 1.872 nan 8.150 nan 0.000 0.492 151 G N 0.256 109.110 108.800 0.091 0.000 2.372 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.297 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.297 151 G C 0.408 175.364 174.900 0.093 0.000 1.005 151 G CA 0.777 45.934 45.100 0.095 0.000 1.173 151 G HN 0.522 nan 8.290 nan 0.000 0.511 152 E N -0.175 120.115 120.200 0.150 0.000 2.250 152 E HA 0.394 4.744 4.350 -0.000 0.000 0.192 152 E C 2.624 179.328 176.600 0.173 0.000 0.986 152 E CA 1.615 58.070 56.400 0.092 0.000 0.849 152 E CB -0.253 29.413 29.700 -0.057 0.000 0.797 152 E HN 0.816 nan 8.360 nan 0.000 0.482 153 A N 1.667 124.654 122.820 0.278 0.000 1.837 153 A HA -0.346 3.974 4.320 -0.000 0.000 0.216 153 A C 2.080 179.643 177.584 -0.035 0.000 1.210 153 A CA 2.554 54.581 52.037 -0.015 0.000 0.632 153 A CB -1.279 17.656 19.000 -0.109 0.000 0.843 153 A HN 0.493 nan 8.150 nan 0.000 0.448 154 E N -0.696 119.502 120.200 -0.003 0.000 2.200 154 E HA -0.384 3.966 4.350 -0.000 0.000 0.211 154 E C 1.814 178.426 176.600 0.020 0.000 1.048 154 E CA 2.115 58.518 56.400 0.006 0.000 0.851 154 E CB -0.442 29.262 29.700 0.007 0.000 0.747 154 E HN 0.676 nan 8.360 nan 0.000 0.462 155 Q N -0.849 118.969 119.800 0.029 0.000 2.403 155 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 155 Q C 1.455 177.480 176.000 0.042 0.000 0.932 155 Q CA 0.731 56.548 55.803 0.023 0.000 0.945 155 Q CB 0.108 28.851 28.738 0.007 0.000 1.045 155 Q HN 0.571 nan 8.270 nan 0.000 0.511 156 H N -0.834 118.204 119.070 -0.054 0.000 2.615 156 H HA 0.197 4.753 4.556 -0.000 0.000 0.275 156 H C 1.654 177.014 175.328 0.053 0.000 0.981 156 H CA 0.299 56.320 56.048 -0.045 0.000 1.252 156 H CB 0.487 30.144 29.762 -0.174 0.000 1.447 156 H HN 0.211 nan 8.280 nan 0.000 0.498 157 R N 0.422 120.962 120.500 0.067 0.000 2.081 157 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 157 R C 1.782 178.088 176.300 0.009 0.000 1.131 157 R CA 1.809 57.923 56.100 0.025 0.000 0.960 157 R CB -0.057 30.237 30.300 -0.009 0.000 0.856 157 R HN 0.186 nan 8.270 nan 0.000 0.436 158 T N 0.244 114.808 114.554 0.017 0.000 2.720 158 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 158 T C 1.398 176.108 174.700 0.017 0.000 1.037 158 T CA 1.712 63.820 62.100 0.013 0.000 1.144 158 T CB -0.492 68.388 68.868 0.022 0.000 0.864 158 T HN 0.453 nan 8.240 nan 0.000 0.444 159 Y N 1.700 121.932 120.300 -0.113 0.000 2.114 159 Y HA -0.076 4.474 4.550 -0.000 0.000 0.284 159 Y C 2.049 177.888 175.900 -0.102 0.000 1.143 159 Y CA 1.188 59.211 58.100 -0.130 0.000 1.135 159 Y CB -0.519 37.787 38.460 -0.257 0.000 0.980 159 Y HN 0.088 nan 8.280 nan 0.000 0.499 160 L N 0.242 121.449 121.223 -0.025 0.000 2.079 160 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 160 L C 2.130 178.948 176.870 -0.085 0.000 1.081 160 L CA 1.919 56.736 54.840 -0.037 0.000 0.752 160 L CB -0.461 41.644 42.059 0.076 0.000 0.896 160 L HN 0.349 nan 8.230 nan 0.000 0.433 161 E N -0.979 119.181 120.200 -0.066 0.000 2.442 161 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 161 E C 1.621 178.179 176.600 -0.070 0.000 1.030 161 E CA 0.456 56.824 56.400 -0.053 0.000 0.869 161 E CB 0.263 29.943 29.700 -0.033 0.000 0.857 161 E HN 0.533 nan 8.360 nan 0.000 0.505 162 G N 1.023 109.761 108.800 -0.104 0.000 2.487 162 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 162 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 162 G C 1.087 175.918 174.900 -0.114 0.000 1.988 162 G CA -0.194 44.853 45.100 -0.088 0.000 0.724 162 G HN -0.013 nan 8.290 nan 0.000 0.755 163 E N 0.183 120.299 120.200 -0.141 0.000 2.033 163 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 163 E C 2.531 179.036 176.600 -0.158 0.000 1.011 163 E CA 1.600 57.964 56.400 -0.061 0.000 0.815 163 E CB -0.759 28.915 29.700 -0.043 0.000 0.755 163 E HN 0.383 nan 8.360 nan 0.000 0.451 164 c N 1.141 119.375 118.600 -0.611 0.000 2.385 164 c HA -0.188 4.382 4.570 -0.000 0.000 0.275 164 c C 2.690 176.776 174.090 -0.007 0.000 1.199 164 c CA 1.012 57.175 56.329 -0.276 0.000 1.782 164 c CB -1.123 41.282 42.510 -0.176 0.000 2.068 164 c HN 0.387 nan 8.230 nan 0.000 0.471 165 L N 0.050 121.238 121.223 -0.058 0.000 2.202 165 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 165 L C 2.677 179.521 176.870 -0.045 0.000 1.083 165 L CA 1.586 56.415 54.840 -0.019 0.000 0.790 165 L CB -0.489 41.548 42.059 -0.035 0.000 0.942 165 L HN 0.372 nan 8.230 nan 0.000 0.452 166 E N -1.364 118.793 120.200 -0.071 0.000 2.106 166 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 166 E C 1.874 178.319 176.600 -0.259 0.000 0.984 166 E CA 1.551 57.848 56.400 -0.173 0.000 0.806 166 E CB -0.161 29.412 29.700 -0.212 0.000 0.750 166 E HN 0.485 nan 8.360 nan 0.000 0.458 167 W N 0.553 121.724 121.300 -0.217 0.000 2.476 167 W HA -0.045 4.615 4.660 0.000 0.000 0.281 167 W C 2.074 178.282 176.519 -0.517 0.000 1.230 167 W CA 0.068 57.176 57.345 -0.395 0.000 1.287 167 W CB -0.286 29.000 29.460 -0.290 0.000 1.108 167 W HN 0.116 nan 8.180 nan 0.000 0.567 168 L N 1.310 122.543 121.223 0.016 0.000 1.989 168 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 168 L C 2.294 179.110 176.870 -0.089 0.000 1.071 168 L CA 1.973 56.849 54.840 0.059 0.000 0.749 168 L CB -0.943 41.181 42.059 0.108 0.000 0.890 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.737 119.684 120.500 -0.131 0.000 2.091 169 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 169 R C 2.440 178.601 176.300 -0.233 0.000 1.136 169 R CA 1.728 57.724 56.100 -0.173 0.000 0.959 169 R CB -0.515 29.692 30.300 -0.155 0.000 0.856 169 R HN 0.448 nan 8.270 nan 0.000 0.437 170 R N 0.251 120.559 120.500 -0.319 0.000 2.070 170 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 170 R C 1.891 178.038 176.300 -0.255 0.000 1.137 170 R CA 1.694 57.578 56.100 -0.360 0.000 0.945 170 R CB -0.336 29.619 30.300 -0.576 0.000 0.845 170 R HN 0.161 nan 8.270 nan 0.000 0.430 171 Y N 1.035 121.230 120.300 -0.175 0.000 2.165 171 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 171 Y C 2.212 177.739 175.900 -0.621 0.000 1.155 171 Y CA 1.144 59.021 58.100 -0.372 0.000 1.164 171 Y CB -0.681 37.513 38.460 -0.444 0.000 0.978 171 Y HN 0.070 nan 8.280 nan 0.000 0.513 172 L N -0.404 120.622 121.223 -0.328 0.000 2.131 172 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 172 L C 2.448 179.124 176.870 -0.325 0.000 1.092 172 L CA 1.762 56.362 54.840 -0.400 0.000 0.759 172 L CB -0.385 41.442 42.059 -0.386 0.000 0.903 172 L HN 0.171 nan 8.230 nan 0.000 0.435 173 E N 0.429 120.483 120.200 -0.244 0.000 2.076 173 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 173 E C 1.876 178.386 176.600 -0.149 0.000 0.979 173 E CA 1.166 57.461 56.400 -0.175 0.000 0.807 173 E CB 0.024 29.635 29.700 -0.148 0.000 0.761 173 E HN 0.304 nan 8.360 nan 0.000 0.454 174 N N -0.304 118.311 118.700 -0.141 0.000 2.331 174 N HA -0.019 4.721 4.740 -0.000 0.000 0.180 174 N C 1.304 176.776 175.510 -0.064 0.000 1.019 174 N CA 1.308 54.331 53.050 -0.045 0.000 0.881 174 N CB -0.161 38.369 38.487 0.073 0.000 0.972 174 N HN 0.283 nan 8.380 nan 0.000 0.435 175 G N 0.029 108.622 108.800 -0.345 0.000 3.393 175 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.255 175 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.255 175 G C 1.238 175.960 174.900 -0.297 0.000 1.097 175 G CA -0.318 44.490 45.100 -0.487 0.000 0.780 175 G HN 0.131 nan 8.290 nan 0.000 0.540 176 K N 0.729 121.000 120.400 -0.215 0.000 2.066 176 K HA -0.269 4.051 4.320 -0.000 0.000 0.221 176 K C 1.992 178.547 176.600 -0.075 0.000 1.056 176 K CA 2.076 58.279 56.287 -0.139 0.000 0.950 176 K CB 0.002 32.445 32.500 -0.095 0.000 0.726 176 K HN 0.244 nan 8.250 nan 0.000 0.456 177 E N -0.890 119.285 120.200 -0.040 0.000 2.401 177 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 177 E C 1.600 178.199 176.600 -0.001 0.000 1.023 177 E CA 1.665 58.061 56.400 -0.006 0.000 0.859 177 E CB 0.120 29.827 29.700 0.011 0.000 0.780 177 E HN 0.650 nan 8.360 nan 0.000 0.523 178 T N -3.137 111.406 114.554 -0.018 0.000 3.174 178 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 178 T C 1.851 176.513 174.700 -0.065 0.000 0.984 178 T CA -0.323 61.759 62.100 -0.030 0.000 1.113 178 T CB -0.444 68.431 68.868 0.013 0.000 1.088 178 T HN -0.009 nan 8.240 nan 0.000 0.442 179 L N 1.082 122.256 121.223 -0.082 0.000 2.079 179 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 179 L C 2.466 179.390 176.870 0.090 0.000 1.081 179 L CA 1.507 56.324 54.840 -0.037 0.000 0.752 179 L CB -0.576 41.341 42.059 -0.236 0.000 0.896 179 L HN 0.393 nan 8.230 nan 0.000 0.433 180 Q N -0.624 119.197 119.800 0.035 0.000 2.220 180 Q HA 0.127 4.466 4.340 -0.000 0.000 0.205 180 Q C 0.318 176.388 176.000 0.117 0.000 0.865 180 Q CA -0.128 55.738 55.803 0.105 0.000 0.960 180 Q CB 0.648 29.404 28.738 0.031 0.000 1.097 180 Q HN 0.293 nan 8.270 nan 0.000 0.493 181 R N 0.946 121.513 120.500 0.112 0.000 2.407 181 R HA 0.575 4.915 4.340 -0.000 0.000 0.303 181 R C -1.276 175.150 176.300 0.209 0.000 0.981 181 R CA -0.184 55.988 56.100 0.120 0.000 0.905 181 R CB 1.153 31.496 30.300 0.070 0.000 1.099 181 R HN 0.022 nan 8.270 nan 0.000 0.459 182 A N 4.257 127.208 122.820 0.218 0.000 2.258 182 A HA 0.274 4.594 4.320 -0.000 0.000 0.316 182 A C -1.125 176.643 177.584 0.305 0.000 1.279 182 A CA -0.806 51.419 52.037 0.314 0.000 0.876 182 A CB 0.715 19.854 19.000 0.232 0.000 1.170 182 A HN 0.728 nan 8.150 nan 0.000 0.520 183 D N 5.220 125.843 120.400 0.372 0.000 2.339 183 D HA 0.330 4.970 4.640 -0.000 0.000 0.241 183 D C -2.382 174.090 176.300 0.286 0.000 1.183 183 D CA -1.124 53.043 54.000 0.279 0.000 0.859 183 D CB 1.178 42.121 40.800 0.238 0.000 1.067 183 D HN 0.299 nan 8.370 nan 0.000 0.484 184 P HA 0.161 nan 4.420 nan 0.000 0.271 184 P C -2.535 174.805 177.300 0.066 0.000 1.218 184 P CA -1.363 61.826 63.100 0.149 0.000 0.780 184 P CB 0.008 31.793 31.700 0.142 0.000 0.901 185 P HA 0.149 nan 4.420 nan 0.000 0.271 185 P C -0.508 176.839 177.300 0.080 0.000 1.216 185 P CA 0.069 63.190 63.100 0.034 0.000 0.771 185 P CB 0.632 32.195 31.700 -0.227 0.000 0.864 186 K N 1.682 122.170 120.400 0.145 0.000 2.258 186 K HA 0.395 4.715 4.320 -0.000 0.000 0.284 186 K C 0.615 177.306 176.600 0.152 0.000 1.051 186 K CA -0.291 56.078 56.287 0.137 0.000 0.923 186 K CB 0.567 33.156 32.500 0.147 0.000 1.046 186 K HN 0.493 nan 8.250 nan 0.000 0.474 187 T N 0.167 114.796 114.554 0.126 0.000 2.908 187 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 187 T C -0.576 174.231 174.700 0.180 0.000 1.034 187 T CA -0.928 61.232 62.100 0.100 0.000 1.010 187 T CB 1.371 70.259 68.868 0.034 0.000 1.068 187 T HN 0.838 nan 8.240 nan 0.000 0.481 188 H N -1.369 117.822 119.070 0.201 0.000 2.932 188 H HA 0.656 5.212 4.556 -0.000 0.000 0.307 188 H C -2.184 173.331 175.328 0.311 0.000 1.391 188 H CA -1.005 55.162 56.048 0.197 0.000 1.130 188 H CB 1.093 30.934 29.762 0.133 0.000 1.836 188 H HN 0.588 nan 8.280 nan 0.000 0.522 189 V N 1.597 121.814 119.914 0.505 0.000 2.656 189 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 189 V C 0.179 176.604 176.094 0.552 0.000 1.051 189 V CA -0.282 62.331 62.300 0.521 0.000 0.893 189 V CB 1.729 33.853 31.823 0.502 0.000 0.999 189 V HN 1.041 nan 8.190 nan 0.000 0.426 190 T N 0.092 114.935 114.554 0.482 0.000 2.940 190 T HA 0.607 4.957 4.350 -0.000 0.000 0.288 190 T C -0.801 173.900 174.700 0.001 0.000 1.033 190 T CA -0.624 61.641 62.100 0.275 0.000 1.033 190 T CB 1.916 70.987 68.868 0.339 0.000 1.079 190 T HN 0.804 nan 8.240 nan 0.000 0.496 191 H N 1.242 120.046 119.070 -0.443 0.000 2.744 191 H HA 0.322 4.878 4.556 -0.000 0.000 0.339 191 H C -1.364 173.524 175.328 -0.733 0.000 1.004 191 H CA -0.585 55.023 56.048 -0.734 0.000 1.257 191 H CB 1.164 30.008 29.762 -1.531 0.000 1.552 191 H HN 0.758 nan 8.280 nan 0.000 0.522 192 H N 5.104 123.698 119.070 -0.793 0.000 2.689 192 H HA 0.235 4.791 4.556 -0.000 0.000 0.346 192 H C -2.652 172.282 175.328 -0.657 0.000 1.037 192 H CA -1.784 53.912 56.048 -0.587 0.000 1.234 192 H CB 2.384 31.954 29.762 -0.320 0.000 1.572 192 H HN 0.480 nan 8.280 nan 0.000 0.524 193 P HA 0.003 nan 4.420 nan 0.000 0.271 193 P C 0.682 177.887 177.300 -0.159 0.000 1.216 193 P CA -0.073 62.868 63.100 -0.264 0.000 0.771 193 P CB 1.585 33.200 31.700 -0.141 0.000 0.864 194 V N 1.599 121.429 119.914 -0.139 0.000 2.490 194 V HA 0.030 4.150 4.120 -0.000 0.000 0.238 194 V C 1.146 177.198 176.094 -0.070 0.000 1.056 194 V CA 1.928 64.167 62.300 -0.102 0.000 1.075 194 V CB -0.047 31.714 31.823 -0.104 0.000 0.746 194 V HN 0.748 nan 8.190 nan 0.000 0.479 195 S N -1.724 113.939 115.700 -0.061 0.000 2.998 195 S HA 0.352 4.822 4.470 -0.000 0.000 0.321 195 S C 0.088 174.670 174.600 -0.029 0.000 1.171 195 S CA -0.306 57.871 58.200 -0.039 0.000 0.882 195 S CB 1.191 64.372 63.200 -0.033 0.000 1.301 195 S HN 0.125 nan 8.310 nan 0.000 0.629 196 D N 0.183 120.573 120.400 -0.017 0.000 2.289 196 D HA 0.152 4.792 4.640 -0.000 0.000 0.207 196 D C 1.537 177.835 176.300 -0.002 0.000 0.966 196 D CA 0.888 54.885 54.000 -0.005 0.000 0.868 196 D CB -0.120 40.680 40.800 0.000 0.000 0.943 196 D HN 0.414 nan 8.370 nan 0.000 0.514 197 Q N 0.003 119.798 119.800 -0.009 0.000 2.354 197 Q HA 0.172 4.512 4.340 -0.000 0.000 0.203 197 Q C 0.113 176.104 176.000 -0.015 0.000 0.933 197 Q CA 0.616 56.416 55.803 -0.006 0.000 0.901 197 Q CB 0.734 29.467 28.738 -0.007 0.000 1.007 197 Q HN 0.254 nan 8.270 nan 0.000 0.495 198 E N -1.711 118.469 120.200 -0.033 0.000 2.445 198 E HA 0.797 5.146 4.350 -0.000 0.000 0.273 198 E C -1.500 175.050 176.600 -0.083 0.000 0.961 198 E CA -0.892 55.472 56.400 -0.059 0.000 0.807 198 E CB 2.185 31.842 29.700 -0.071 0.000 1.362 198 E HN 0.031 nan 8.360 nan 0.000 0.453 199 A N 0.291 123.034 122.820 -0.129 0.000 2.599 199 A HA 0.651 4.970 4.320 -0.000 0.000 0.290 199 A C -1.299 176.128 177.584 -0.260 0.000 1.101 199 A CA -0.627 51.293 52.037 -0.195 0.000 0.674 199 A CB 1.972 20.901 19.000 -0.119 0.000 1.277 199 A HN 0.356 nan 8.150 nan 0.000 0.419 200 T N 1.486 115.840 114.554 -0.334 0.000 2.779 200 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 200 T C -0.726 173.776 174.700 -0.331 0.000 0.987 200 T CA -0.063 61.854 62.100 -0.304 0.000 0.966 200 T CB 0.297 69.032 68.868 -0.222 0.000 0.933 200 T HN 0.419 nan 8.240 nan 0.000 0.442 201 L N 3.831 124.820 121.223 -0.389 0.000 2.298 201 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 201 L C 0.287 177.042 176.870 -0.192 0.000 1.013 201 L CA -0.744 53.873 54.840 -0.371 0.000 0.824 201 L CB 1.389 43.014 42.059 -0.723 0.000 1.221 201 L HN 0.376 nan 8.230 nan 0.000 0.418 202 R N 2.998 123.549 120.500 0.085 0.000 2.393 202 R HA 0.421 4.761 4.340 -0.000 0.000 0.315 202 R C -1.187 175.334 176.300 0.368 0.000 0.952 202 R CA -0.437 55.764 56.100 0.167 0.000 0.842 202 R CB 1.570 31.779 30.300 -0.152 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.540 125.406 118.600 0.444 0.000 2.285 203 c HA 0.499 5.069 4.570 -0.000 0.000 0.335 203 c C -0.754 173.353 174.090 0.027 0.000 1.267 203 c CA -0.626 55.827 56.329 0.206 0.000 1.762 203 c CB -0.614 41.824 42.510 -0.120 0.000 2.365 203 c HN 0.895 nan 8.230 nan 0.000 0.527 204 W N 4.123 125.380 121.300 -0.071 0.000 2.449 204 W HA 0.608 5.268 4.660 -0.000 0.000 0.331 204 W C 0.008 176.461 176.519 -0.110 0.000 1.119 204 W CA -0.320 56.937 57.345 -0.146 0.000 1.240 204 W CB 1.433 30.479 29.460 -0.689 0.000 1.251 204 W HN 0.894 nan 8.180 nan 0.000 0.576 205 A N 4.325 127.337 122.820 0.319 0.000 2.385 205 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 205 A C -1.570 176.335 177.584 0.535 0.000 1.094 205 A CA -0.586 51.601 52.037 0.249 0.000 0.729 205 A CB 0.574 19.557 19.000 -0.029 0.000 1.194 205 A HN 0.642 nan 8.150 nan 0.000 0.442 206 L N 1.305 122.807 121.223 0.465 0.000 2.370 206 L HA 0.731 5.070 4.340 -0.000 0.000 0.266 206 L C 1.134 178.205 176.870 0.335 0.000 1.002 206 L CA -0.353 54.733 54.840 0.410 0.000 0.818 206 L CB 2.127 44.357 42.059 0.287 0.000 1.325 206 L HN 1.294 nan 8.230 nan 0.000 0.418 207 G N 1.891 110.779 108.800 0.147 0.000 2.305 207 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 207 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 207 G C -0.339 174.633 174.900 0.119 0.000 1.036 207 G CA 0.644 45.782 45.100 0.063 0.000 0.887 207 G HN 0.546 nan 8.290 nan 0.000 0.505 208 F N -1.873 118.137 119.950 0.101 0.000 2.450 208 F HA 0.888 5.415 4.527 -0.000 0.000 0.328 208 F C -0.213 175.774 175.800 0.311 0.000 1.068 208 F CA -2.556 55.470 58.000 0.044 0.000 1.007 208 F CB 1.307 40.117 39.000 -0.316 0.000 1.251 208 F HN 0.163 nan 8.300 nan 0.000 0.492 209 Y N 2.097 122.647 120.300 0.416 0.000 2.480 209 Y HA 0.481 5.031 4.550 -0.000 0.000 0.329 209 Y C -2.959 173.274 175.900 0.556 0.000 1.127 209 Y CA -2.467 55.919 58.100 0.477 0.000 1.037 209 Y CB 2.260 40.908 38.460 0.313 0.000 1.320 209 Y HN 0.489 nan 8.280 nan 0.000 0.446 210 P HA 0.252 nan 4.420 nan 0.000 0.289 210 P C -0.082 177.224 177.300 0.010 0.000 1.299 210 P CA 0.408 63.176 63.100 -0.554 0.000 0.766 210 P CB 0.862 32.263 31.700 -0.499 0.000 1.226 211 A N -1.013 121.580 122.820 -0.378 0.000 2.015 211 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 211 A C 1.115 178.693 177.584 -0.010 0.000 1.163 211 A CA 1.035 52.792 52.037 -0.466 0.000 0.646 211 A CB -1.236 17.013 19.000 -1.252 0.000 0.806 211 A HN 0.587 nan 8.150 nan 0.000 0.448 212 E N 0.131 120.289 120.200 -0.070 0.000 2.606 212 E HA 0.303 4.653 4.350 -0.000 0.000 0.248 212 E C -0.487 176.140 176.600 0.046 0.000 1.005 212 E CA 0.533 56.906 56.400 -0.046 0.000 0.946 212 E CB -0.219 29.419 29.700 -0.105 0.000 0.928 212 E HN 0.438 nan 8.360 nan 0.000 0.494 213 I N 3.001 123.571 120.570 0.000 0.000 3.066 213 I HA 0.395 4.565 4.170 -0.000 0.000 0.307 213 I C -1.337 174.730 176.117 -0.084 0.000 1.366 213 I CA -0.496 60.773 61.300 -0.051 0.000 0.972 213 I CB 2.351 40.192 38.000 -0.265 0.000 1.307 213 I HN 0.441 nan 8.210 nan 0.000 0.470 214 T N 5.942 120.438 114.554 -0.096 0.000 2.949 214 T HA 0.541 4.891 4.350 -0.000 0.000 0.300 214 T C -0.920 173.725 174.700 -0.091 0.000 0.988 214 T CA -0.365 61.687 62.100 -0.081 0.000 0.993 214 T CB 1.098 69.931 68.868 -0.060 0.000 0.984 214 T HN 0.262 nan 8.240 nan 0.000 0.442 215 L N 3.964 125.133 121.223 -0.089 0.000 2.333 215 L HA 0.752 5.091 4.340 -0.000 0.000 0.280 215 L C 0.189 177.023 176.870 -0.060 0.000 1.004 215 L CA -0.758 54.023 54.840 -0.099 0.000 0.820 215 L CB 1.776 43.770 42.059 -0.107 0.000 1.247 215 L HN 0.761 nan 8.230 nan 0.000 0.416 216 T N -2.014 112.500 114.554 -0.068 0.000 2.952 216 T HA 0.457 4.807 4.350 -0.000 0.000 0.305 216 T C -1.210 173.494 174.700 0.007 0.000 1.064 216 T CA -0.686 61.420 62.100 0.010 0.000 1.008 216 T CB 1.019 69.896 68.868 0.015 0.000 1.078 216 T HN 0.347 nan 8.240 nan 0.000 0.459 217 W N 1.668 123.043 121.300 0.126 0.000 2.365 217 W HA 0.566 5.226 4.660 -0.000 0.000 0.316 217 W C 0.508 177.148 176.519 0.202 0.000 1.164 217 W CA -0.369 57.087 57.345 0.184 0.000 1.204 217 W CB 1.354 30.913 29.460 0.166 0.000 1.213 217 W HN 0.627 nan 8.180 nan 0.000 0.539 218 Q N 2.912 123.033 119.800 0.535 0.000 2.394 218 Q HA 0.584 4.924 4.340 -0.000 0.000 0.273 218 Q C -0.858 175.295 176.000 0.255 0.000 1.089 218 Q CA -1.257 54.743 55.803 0.328 0.000 0.812 218 Q CB 3.224 32.106 28.738 0.240 0.000 1.353 218 Q HN 0.430 nan 8.270 nan 0.000 0.438 219 R N 1.530 122.075 120.500 0.076 0.000 2.548 219 R HA 0.161 4.501 4.340 -0.000 0.000 0.280 219 R C -1.267 174.990 176.300 -0.072 0.000 1.061 219 R CA -0.214 55.806 56.100 -0.134 0.000 0.915 219 R CB 0.995 31.012 30.300 -0.471 0.000 1.210 219 R HN 0.707 nan 8.270 nan 0.000 0.442 220 D N 2.812 123.171 120.400 -0.070 0.000 2.911 220 D HA -0.181 4.459 4.640 -0.000 0.000 0.227 220 D C 0.650 176.943 176.300 -0.011 0.000 1.164 220 D CA 2.019 55.997 54.000 -0.036 0.000 0.782 220 D CB -1.140 39.635 40.800 -0.041 0.000 1.094 220 D HN 1.079 nan 8.370 nan 0.000 0.425 221 G N -0.567 108.237 108.800 0.006 0.000 2.160 221 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 221 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 221 G C 0.002 174.895 174.900 -0.012 0.000 1.008 221 G CA 0.709 45.811 45.100 0.002 0.000 0.724 221 G HN 0.554 nan 8.290 nan 0.000 0.514 222 E N 0.301 120.503 120.200 0.004 0.000 2.288 222 E HA 0.532 4.882 4.350 -0.000 0.000 0.268 222 E C -0.806 175.820 176.600 0.043 0.000 0.885 222 E CA -0.881 55.525 56.400 0.009 0.000 0.767 222 E CB 1.034 30.741 29.700 0.012 0.000 1.220 222 E HN 0.104 nan 8.360 nan 0.000 0.427 223 D N 2.816 123.239 120.400 0.037 0.000 2.304 223 D HA 0.114 4.754 4.640 -0.000 0.000 0.250 223 D C -0.315 176.047 176.300 0.103 0.000 1.107 223 D CA -0.201 53.843 54.000 0.074 0.000 0.885 223 D CB 1.025 41.846 40.800 0.036 0.000 1.192 223 D HN 0.279 nan 8.370 nan 0.000 0.436 224 Q N 1.888 121.786 119.800 0.164 0.000 3.207 224 Q HA 0.105 4.445 4.340 -0.000 0.000 0.335 224 Q C 0.994 177.061 176.000 0.111 0.000 1.374 224 Q CA -0.123 55.771 55.803 0.152 0.000 1.023 224 Q CB -0.204 28.660 28.738 0.210 0.000 1.576 224 Q HN 0.381 nan 8.270 nan 0.000 0.515 225 T N 1.444 116.043 114.554 0.076 0.000 2.544 225 T HA -0.219 4.130 4.350 -0.000 0.000 0.264 225 T C 1.474 176.200 174.700 0.043 0.000 1.096 225 T CA 1.867 63.999 62.100 0.053 0.000 1.181 225 T CB 0.018 68.905 68.868 0.032 0.000 0.864 225 T HN 0.561 nan 8.240 nan 0.000 0.415 226 Q N 1.312 121.132 119.800 0.034 0.000 2.373 226 Q HA 0.018 4.357 4.340 -0.000 0.000 0.206 226 Q C -0.212 175.801 176.000 0.021 0.000 0.942 226 Q CA 0.858 56.674 55.803 0.022 0.000 0.953 226 Q CB -0.221 28.527 28.738 0.015 0.000 1.022 226 Q HN 0.547 nan 8.270 nan 0.000 0.502 227 D N 0.079 120.499 120.400 0.033 0.000 2.479 227 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 227 D C -0.447 175.864 176.300 0.019 0.000 1.110 227 D CA 0.181 54.191 54.000 0.017 0.000 0.841 227 D CB 0.721 41.532 40.800 0.019 0.000 1.040 227 D HN 0.026 nan 8.370 nan 0.000 0.505 228 T N 1.084 115.673 114.554 0.058 0.000 2.743 228 T HA 0.161 4.511 4.350 -0.000 0.000 0.293 228 T C -0.256 174.482 174.700 0.064 0.000 0.945 228 T CA -0.359 61.800 62.100 0.098 0.000 1.030 228 T CB 1.311 70.278 68.868 0.165 0.000 0.912 228 T HN -0.005 nan 8.240 nan 0.000 0.483 229 E N 4.532 124.779 120.200 0.078 0.000 2.046 229 E HA 0.271 4.621 4.350 -0.000 0.000 0.279 229 E C -0.847 175.717 176.600 -0.059 0.000 0.989 229 E CA -0.452 55.967 56.400 0.033 0.000 0.798 229 E CB 0.331 30.088 29.700 0.096 0.000 1.086 229 E HN 0.547 nan 8.360 nan 0.000 0.399 230 L N 5.690 126.830 121.223 -0.138 0.000 2.257 230 L HA 0.288 4.628 4.340 -0.000 0.000 0.290 230 L C -0.004 176.625 176.870 -0.402 0.000 1.044 230 L CA -1.012 53.675 54.840 -0.256 0.000 0.810 230 L CB 1.262 43.232 42.059 -0.149 0.000 1.193 230 L HN 0.388 nan 8.230 nan 0.000 0.425 231 V N 0.286 119.763 119.914 -0.729 0.000 2.649 231 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 231 V C 0.381 176.236 176.094 -0.399 0.000 1.055 231 V CA -0.925 60.974 62.300 -0.669 0.000 1.023 231 V CB 1.216 32.382 31.823 -1.094 0.000 0.992 231 V HN 0.851 nan 8.190 nan 0.000 0.480 232 E N 2.427 122.475 120.200 -0.252 0.000 2.568 232 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 232 E C -0.028 176.496 176.600 -0.127 0.000 0.961 232 E CA -0.029 56.277 56.400 -0.157 0.000 0.945 232 E CB 0.421 30.055 29.700 -0.109 0.000 0.924 232 E HN 0.878 nan 8.360 nan 0.000 0.467 233 T N 5.616 120.122 114.554 -0.080 0.000 2.867 233 T HA 0.072 4.422 4.350 -0.000 0.000 0.297 233 T C 0.125 174.851 174.700 0.043 0.000 0.989 233 T CA 0.088 62.188 62.100 -0.000 0.000 1.159 233 T CB 0.130 68.996 68.868 -0.003 0.000 0.928 233 T HN 0.448 nan 8.240 nan 0.000 0.538 234 R N 2.983 123.555 120.500 0.120 0.000 2.832 234 R HA 0.634 4.974 4.340 -0.000 0.000 0.271 234 R C -3.302 173.136 176.300 0.230 0.000 0.996 234 R CA -2.642 53.546 56.100 0.146 0.000 0.977 234 R CB 0.844 31.205 30.300 0.102 0.000 1.168 234 R HN 0.224 nan 8.270 nan 0.000 0.482 235 P HA 0.136 nan 4.420 nan 0.000 0.282 235 P C -0.080 177.177 177.300 -0.071 0.000 1.262 235 P CA -0.138 62.944 63.100 -0.030 0.000 0.773 235 P CB 1.536 33.223 31.700 -0.021 0.000 0.879 236 A N 3.720 126.438 122.820 -0.170 0.000 1.969 236 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 236 A C 1.733 179.271 177.584 -0.078 0.000 1.169 236 A CA 1.797 53.780 52.037 -0.090 0.000 0.635 236 A CB -1.363 17.568 19.000 -0.115 0.000 0.810 236 A HN 0.673 nan 8.150 nan 0.000 0.445 237 G N -0.629 108.097 108.800 -0.124 0.000 2.211 237 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.201 237 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.201 237 G C 0.271 175.117 174.900 -0.090 0.000 0.997 237 G CA 0.799 45.848 45.100 -0.086 0.000 0.652 237 G HN 0.832 nan 8.290 nan 0.000 0.500 238 D N -0.217 120.117 120.400 -0.111 0.000 2.462 238 D HA 0.459 5.099 4.640 -0.000 0.000 0.221 238 D C 1.662 177.894 176.300 -0.113 0.000 1.173 238 D CA 0.560 54.506 54.000 -0.090 0.000 0.831 238 D CB -0.159 40.602 40.800 -0.065 0.000 1.001 238 D HN 1.543 nan 8.370 nan 0.000 0.499 239 G N 0.131 108.827 108.800 -0.173 0.000 2.254 239 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.225 239 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.225 239 G C 0.636 175.355 174.900 -0.303 0.000 1.003 239 G CA 0.346 45.339 45.100 -0.178 0.000 0.622 239 G HN 0.783 nan 8.290 nan 0.000 0.507 240 T N -1.252 113.107 114.554 -0.326 0.000 2.867 240 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 240 T C 0.052 174.271 174.700 -0.801 0.000 1.022 240 T CA -0.381 61.510 62.100 -0.349 0.000 0.933 240 T CB 1.691 70.480 68.868 -0.132 0.000 1.280 240 T HN 0.502 nan 8.240 nan 0.000 0.566 241 F N -0.685 118.995 119.950 -0.450 0.000 2.640 241 F HA 0.617 5.144 4.527 -0.000 0.000 0.324 241 F C 0.155 175.508 175.800 -0.745 0.000 1.077 241 F CA -1.087 56.560 58.000 -0.589 0.000 0.965 241 F CB 2.386 40.995 39.000 -0.653 0.000 1.351 241 F HN 0.556 nan 8.300 nan 0.000 0.487 242 Q N 0.913 120.683 119.800 -0.050 0.000 2.421 242 Q HA 0.647 4.987 4.340 -0.000 0.000 0.280 242 Q C -1.489 174.734 176.000 0.371 0.000 1.085 242 Q CA -1.298 54.662 55.803 0.261 0.000 0.807 242 Q CB 3.798 32.724 28.738 0.313 0.000 1.405 242 Q HN 0.527 nan 8.270 nan 0.000 0.419 243 K N 1.509 122.169 120.400 0.434 0.000 2.598 243 K HA 0.415 4.735 4.320 -0.000 0.000 0.271 243 K C -1.994 174.632 176.600 0.043 0.000 0.947 243 K CA -0.572 55.797 56.287 0.138 0.000 0.854 243 K CB 1.716 34.308 32.500 0.154 0.000 1.401 243 K HN 0.751 nan 8.250 nan 0.000 0.415 244 W N 1.062 122.218 121.300 -0.240 0.000 3.029 244 W HA 0.836 5.496 4.660 -0.000 0.000 0.339 244 W C -1.832 174.553 176.519 -0.223 0.000 1.198 244 W CA -1.144 55.953 57.345 -0.413 0.000 1.148 244 W CB 1.414 30.250 29.460 -1.040 0.000 1.451 244 W HN 0.662 nan 8.180 nan 0.000 0.564 245 A N 1.302 124.307 122.820 0.310 0.000 2.381 245 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 245 A C -1.214 176.742 177.584 0.619 0.000 1.049 245 A CA -0.527 51.718 52.037 0.347 0.000 0.715 245 A CB 1.081 20.204 19.000 0.205 0.000 1.222 245 A HN 1.147 nan 8.150 nan 0.000 0.428 246 A N 1.170 124.302 122.820 0.520 0.000 2.356 246 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 246 A C -0.845 176.747 177.584 0.012 0.000 1.119 246 A CA -0.682 51.508 52.037 0.255 0.000 0.790 246 A CB 1.654 20.790 19.000 0.227 0.000 1.273 246 A HN 2.089 nan 8.150 nan 0.000 0.452 247 V N 2.062 121.790 119.914 -0.311 0.000 2.851 247 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 247 V C -1.202 174.640 176.094 -0.420 0.000 1.129 247 V CA -0.465 61.613 62.300 -0.370 0.000 0.932 247 V CB 2.139 33.639 31.823 -0.538 0.000 1.024 247 V HN 0.811 nan 8.190 nan 0.000 0.426 248 V N 7.154 126.895 119.914 -0.288 0.000 2.406 248 V HA 0.589 4.709 4.120 -0.000 0.000 0.272 248 V C 0.054 175.960 176.094 -0.313 0.000 1.043 248 V CA 0.160 62.301 62.300 -0.266 0.000 0.915 248 V CB 1.307 33.035 31.823 -0.159 0.000 0.988 248 V HN 0.947 nan 8.190 nan 0.000 0.466 249 V N 3.841 123.540 119.914 -0.359 0.000 2.962 249 V HA 0.741 4.860 4.120 -0.000 0.000 0.313 249 V C -2.899 173.100 176.094 -0.159 0.000 1.099 249 V CA -3.089 58.991 62.300 -0.367 0.000 0.971 249 V CB 2.133 33.470 31.823 -0.809 0.000 1.028 249 V HN 0.597 nan 8.190 nan 0.000 0.430 250 P HA 0.199 nan 4.420 nan 0.000 0.265 250 P C 0.021 177.335 177.300 0.024 0.000 1.193 250 P CA 0.500 63.606 63.100 0.010 0.000 0.765 250 P CB 0.392 32.129 31.700 0.060 0.000 0.823 251 S N 2.038 117.752 115.700 0.024 0.000 2.573 251 S HA 0.321 4.791 4.470 -0.000 0.000 0.277 251 S C 1.697 176.338 174.600 0.069 0.000 1.346 251 S CA 0.922 59.151 58.200 0.049 0.000 1.034 251 S CB -0.143 63.085 63.200 0.046 0.000 0.879 251 S HN 0.900 nan 8.310 nan 0.000 0.528 252 G N 2.194 111.048 108.800 0.091 0.000 2.458 252 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.237 252 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.237 252 G C 0.427 175.395 174.900 0.113 0.000 1.113 252 G CA 0.391 45.549 45.100 0.097 0.000 0.655 252 G HN 0.614 nan 8.290 nan 0.000 0.513 253 K N 1.364 121.837 120.400 0.121 0.000 2.862 253 K HA 0.191 4.511 4.320 -0.000 0.000 0.229 253 K C 1.395 178.142 176.600 0.244 0.000 1.107 253 K CA 0.078 56.459 56.287 0.156 0.000 1.222 253 K CB 0.145 32.737 32.500 0.154 0.000 1.067 253 K HN 0.524 nan 8.250 nan 0.000 0.464 254 E N 0.372 120.706 120.200 0.223 0.000 2.106 254 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 254 E C 1.347 178.160 176.600 0.354 0.000 0.984 254 E CA 1.035 57.595 56.400 0.266 0.000 0.806 254 E CB 0.170 30.061 29.700 0.318 0.000 0.750 254 E HN 0.227 nan 8.360 nan 0.000 0.458 255 Q N 0.492 120.450 119.800 0.263 0.000 2.488 255 Q HA 0.029 4.369 4.340 -0.000 0.000 0.211 255 Q C 1.481 177.582 176.000 0.168 0.000 0.967 255 Q CA 0.501 56.428 55.803 0.207 0.000 0.926 255 Q CB 0.001 28.809 28.738 0.117 0.000 0.992 255 Q HN 0.137 nan 8.270 nan 0.000 0.506 256 R N -0.779 119.804 120.500 0.139 0.000 2.313 256 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 256 R C -0.467 175.722 176.300 -0.185 0.000 0.958 256 R CA 0.171 56.238 56.100 -0.055 0.000 1.047 256 R CB 0.368 30.564 30.300 -0.172 0.000 0.955 256 R HN 0.206 nan 8.270 nan 0.000 0.481 257 Y N 0.121 120.535 120.300 0.190 0.000 2.328 257 Y HA 0.187 4.736 4.550 -0.000 0.000 0.336 257 Y C 0.447 176.648 175.900 0.503 0.000 0.960 257 Y CA -0.863 57.424 58.100 0.311 0.000 1.134 257 Y CB 1.996 40.558 38.460 0.170 0.000 1.166 257 Y HN -0.140 nan 8.280 nan 0.000 0.464 258 T N -0.179 114.718 114.554 0.573 0.000 2.841 258 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 258 T C -0.766 173.928 174.700 -0.010 0.000 1.000 258 T CA -0.799 61.468 62.100 0.279 0.000 0.977 258 T CB 1.175 70.082 68.868 0.064 0.000 0.979 258 T HN 0.772 nan 8.240 nan 0.000 0.446 259 c N 4.726 122.964 118.600 -0.603 0.000 2.369 259 c HA 0.513 5.083 4.570 -0.000 0.000 0.358 259 c C -0.107 173.653 174.090 -0.549 0.000 1.274 259 c CA -0.431 55.325 56.329 -0.954 0.000 1.935 259 c CB -0.925 40.692 42.510 -1.489 0.000 2.431 259 c HN 0.989 nan 8.230 nan 0.000 0.545 260 H N 4.871 123.751 119.070 -0.317 0.000 2.595 260 H HA 0.373 4.929 4.556 -0.000 0.000 0.313 260 H C -0.604 174.621 175.328 -0.172 0.000 1.023 260 H CA -0.247 55.695 56.048 -0.177 0.000 1.218 260 H CB 1.468 31.167 29.762 -0.105 0.000 1.403 260 H HN 0.515 nan 8.280 nan 0.000 0.477 261 V N 4.965 124.831 119.914 -0.081 0.000 2.370 261 V HA 0.159 4.278 4.120 -0.000 0.000 0.279 261 V C 0.048 176.115 176.094 -0.045 0.000 1.029 261 V CA -0.588 61.657 62.300 -0.092 0.000 0.870 261 V CB 1.426 33.177 31.823 -0.119 0.000 0.984 261 V HN 0.716 nan 8.190 nan 0.000 0.451 262 Q N 3.770 123.542 119.800 -0.046 0.000 2.333 262 Q HA 0.637 4.977 4.340 -0.000 0.000 0.268 262 Q C -1.134 174.872 176.000 0.009 0.000 1.007 262 Q CA -0.604 55.190 55.803 -0.016 0.000 0.810 262 Q CB 2.533 31.256 28.738 -0.024 0.000 1.264 262 Q HN 0.867 nan 8.270 nan 0.000 0.452 263 H N 0.121 119.140 119.070 -0.086 0.000 3.046 263 H HA 0.062 4.618 4.556 -0.000 0.000 0.363 263 H C -0.002 175.312 175.328 -0.023 0.000 1.203 263 H CA -0.524 55.477 56.048 -0.079 0.000 1.169 263 H CB 1.504 31.198 29.762 -0.112 0.000 1.851 263 H HN 0.730 nan 8.280 nan 0.000 0.546 264 E N 1.954 121.832 120.200 -0.536 0.000 2.516 264 E HA -0.006 4.344 4.350 -0.000 0.000 0.199 264 E C 0.783 177.334 176.600 -0.082 0.000 1.069 264 E CA 0.842 57.085 56.400 -0.262 0.000 0.876 264 E CB 0.067 29.607 29.700 -0.268 0.000 0.843 264 E HN 0.691 nan 8.360 nan 0.000 0.530 265 G N 1.011 109.873 108.800 0.103 0.000 2.838 265 G HA2 0.142 4.102 3.960 -0.000 0.000 0.210 265 G HA3 0.142 4.102 3.960 -0.000 0.000 0.210 265 G C 0.544 175.547 174.900 0.171 0.000 1.153 265 G CA -0.256 44.995 45.100 0.253 0.000 0.778 265 G HN 0.080 nan 8.290 nan 0.000 0.539 266 L N -0.178 121.128 121.223 0.138 0.000 2.334 266 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 266 L C 1.463 178.363 176.870 0.050 0.000 1.036 266 L CA -0.948 53.943 54.840 0.086 0.000 0.807 266 L CB 1.852 43.956 42.059 0.075 0.000 1.231 266 L HN -0.052 nan 8.230 nan 0.000 0.438 267 R N 0.395 120.919 120.500 0.040 0.000 2.066 267 R HA 0.092 4.432 4.340 -0.000 0.000 0.224 267 R C -0.158 176.154 176.300 0.021 0.000 1.122 267 R CA 0.688 56.804 56.100 0.027 0.000 0.974 267 R CB 0.186 30.502 30.300 0.026 0.000 0.871 267 R HN 0.598 nan 8.270 nan 0.000 0.435 268 E N 1.460 121.673 120.200 0.022 0.000 2.183 268 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 268 E C -2.461 174.152 176.600 0.021 0.000 0.919 268 E CA -2.411 54.001 56.400 0.020 0.000 0.781 268 E CB 1.492 31.203 29.700 0.018 0.000 1.140 268 E HN -0.064 nan 8.360 nan 0.000 0.402 269 P HA -0.050 nan 4.420 nan 0.000 0.265 269 P C -0.450 176.857 177.300 0.011 0.000 1.187 269 P CA -0.200 62.916 63.100 0.026 0.000 0.766 269 P CB 0.319 32.050 31.700 0.052 0.000 0.820 270 L N 3.451 124.666 121.223 -0.013 0.000 2.371 270 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 270 L C 0.408 177.209 176.870 -0.115 0.000 1.124 270 L CA 0.984 55.797 54.840 -0.046 0.000 0.816 270 L CB 0.449 42.482 42.059 -0.044 0.000 1.129 270 L HN 0.314 nan 8.230 nan 0.000 0.448 271 T N 5.390 119.862 114.554 -0.137 0.000 2.879 271 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 271 T C -1.186 173.415 174.700 -0.165 0.000 0.993 271 T CA -0.368 61.581 62.100 -0.252 0.000 0.975 271 T CB 1.048 69.764 68.868 -0.253 0.000 0.981 271 T HN 0.362 nan 8.240 nan 0.000 0.439 272 L N 1.177 122.289 121.223 -0.185 0.000 2.568 272 L HA 0.805 5.145 4.340 -0.000 0.000 0.257 272 L C -0.523 176.340 176.870 -0.011 0.000 1.024 272 L CA -1.204 53.595 54.840 -0.069 0.000 0.854 272 L CB 1.317 43.361 42.059 -0.025 0.000 1.460 272 L HN 0.467 nan 8.230 nan 0.000 0.409 273 R N -0.784 119.779 120.500 0.106 0.000 2.885 273 R HA 0.463 4.803 4.340 -0.000 0.000 0.260 273 R C -1.768 174.730 176.300 0.330 0.000 1.107 273 R CA -0.714 55.543 56.100 0.261 0.000 0.978 273 R CB 1.710 32.145 30.300 0.225 0.000 1.227 273 R HN 0.789 nan 8.270 nan 0.000 0.473 274 W N 2.459 123.885 121.300 0.210 0.000 2.368 274 W HA 0.115 4.775 4.660 -0.000 0.000 0.316 274 W C -0.774 175.788 176.519 0.073 0.000 1.375 274 W CA -0.121 57.313 57.345 0.148 0.000 1.261 274 W CB 0.436 29.959 29.460 0.105 0.000 1.298 274 W HN 0.362 nan 8.180 nan 0.000 0.539 275 E N 7.585 127.656 120.200 -0.215 0.000 2.173 275 E HA 0.197 4.547 4.350 -0.000 0.000 0.249 275 E C -1.707 174.577 176.600 -0.526 0.000 0.923 275 E CA -1.627 54.550 56.400 -0.373 0.000 0.754 275 E CB 0.445 30.076 29.700 -0.116 0.000 1.177 275 E HN 0.301 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.737 63.100 -0.605 0.000 0.800 276 P CB 0.000 31.249 31.700 -0.752 0.000 0.726