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 1xr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRMAPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRESLRN LRGYYNQSEA GSHTLQRMYG DATA SEQUENCE cDVGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQWRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.752 174.900 -0.247 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 2 S N 0.267 115.782 115.700 -0.308 0.000 2.616 2 S HA 0.766 5.230 4.470 -0.010 0.000 0.277 2 S C -0.571 173.720 174.600 -0.515 0.000 1.234 2 S CA -0.175 57.865 58.200 -0.268 0.000 1.028 2 S CB 1.156 64.277 63.200 -0.131 0.000 0.988 2 S HN 0.465 nan 8.310 nan 0.000 0.522 3 H N -0.271 118.815 119.070 0.027 0.000 2.980 3 H HA 0.658 5.209 4.556 -0.009 0.000 0.367 3 H C -0.705 174.662 175.328 0.064 0.000 1.206 3 H CA -0.664 55.411 56.048 0.044 0.000 1.126 3 H CB 1.851 31.634 29.762 0.035 0.000 1.838 3 H HN 0.653 nan 8.280 nan 0.000 0.552 4 S N 1.340 117.180 115.700 0.233 0.000 2.541 4 S HA 0.539 5.004 4.470 -0.010 0.000 0.271 4 S C -1.049 173.679 174.600 0.214 0.000 1.133 4 S CA -0.985 57.327 58.200 0.187 0.000 0.876 4 S CB 1.807 65.085 63.200 0.130 0.000 1.105 4 S HN 0.595 nan 8.310 nan 0.000 0.470 5 M N 2.527 122.254 119.600 0.211 0.000 2.294 5 M HA 0.666 5.140 4.480 -0.010 0.000 0.335 5 M C -1.338 175.056 176.300 0.157 0.000 1.079 5 M CA -0.400 55.043 55.300 0.239 0.000 0.982 5 M CB 1.274 34.052 32.600 0.297 0.000 1.651 5 M HN 0.733 nan 8.290 nan 0.000 0.437 6 R N 3.292 123.829 120.500 0.061 0.000 2.651 6 R HA 0.451 4.785 4.340 -0.010 0.000 0.278 6 R C -2.096 173.910 176.300 -0.490 0.000 1.010 6 R CA -0.583 55.377 56.100 -0.233 0.000 0.896 6 R CB 1.684 31.763 30.300 -0.368 0.000 1.211 6 R HN 0.670 nan 8.270 nan 0.000 0.456 7 Y N 1.812 121.722 120.300 -0.649 0.000 2.360 7 Y HA 0.516 5.061 4.550 -0.009 0.000 0.337 7 Y C -0.179 175.185 175.900 -0.893 0.000 1.039 7 Y CA -0.497 57.233 58.100 -0.617 0.000 1.109 7 Y CB 1.399 39.361 38.460 -0.830 0.000 1.201 7 Y HN 0.342 nan 8.280 nan 0.000 0.458 8 F N 3.121 123.113 119.950 0.069 0.000 2.460 8 F HA 0.418 4.939 4.527 -0.010 0.000 0.341 8 F C -1.102 174.845 175.800 0.245 0.000 1.130 8 F CA -1.255 56.792 58.000 0.079 0.000 0.962 8 F CB 0.723 39.768 39.000 0.075 0.000 1.171 8 F HN 0.280 nan 8.300 nan 0.000 0.436 9 Y N 1.290 121.651 120.300 0.102 0.000 2.341 9 Y HA 0.577 5.122 4.550 -0.009 0.000 0.337 9 Y C 0.188 176.028 175.900 -0.100 0.000 1.014 9 Y CA -1.799 56.226 58.100 -0.126 0.000 1.111 9 Y CB 2.035 40.453 38.460 -0.071 0.000 1.194 9 Y HN 0.417 nan 8.280 nan 0.000 0.462 10 T N 2.803 117.294 114.554 -0.105 0.000 2.841 10 T HA 0.784 5.128 4.350 -0.010 0.000 0.285 10 T C -0.784 173.866 174.700 -0.083 0.000 0.991 10 T CA -0.708 61.377 62.100 -0.024 0.000 0.966 10 T CB 1.344 70.205 68.868 -0.011 0.000 0.962 10 T HN 0.661 nan 8.240 nan 0.000 0.438 11 A N 4.008 126.890 122.820 0.103 0.000 2.335 11 A HA 0.843 5.157 4.320 -0.010 0.000 0.304 11 A C -0.698 176.997 177.584 0.184 0.000 1.118 11 A CA -0.719 51.447 52.037 0.215 0.000 0.757 11 A CB 1.189 20.436 19.000 0.412 0.000 1.188 11 A HN 0.835 nan 8.150 nan 0.000 0.460 12 M N 3.248 122.933 119.600 0.142 0.000 2.263 12 M HA 0.433 4.907 4.480 -0.010 0.000 0.295 12 M C -0.066 176.297 176.300 0.104 0.000 1.028 12 M CA -0.370 54.993 55.300 0.106 0.000 0.921 12 M CB 1.937 34.569 32.600 0.053 0.000 1.601 12 M HN 0.864 nan 8.290 nan 0.000 0.440 13 S N 4.590 120.357 115.700 0.112 0.000 2.617 13 S HA 0.684 5.148 4.470 -0.010 0.000 0.269 13 S C -0.415 174.214 174.600 0.049 0.000 1.292 13 S CA -0.684 57.574 58.200 0.098 0.000 1.010 13 S CB 0.918 64.203 63.200 0.140 0.000 0.944 13 S HN 0.875 nan 8.310 nan 0.000 0.536 14 R N -0.657 119.868 120.500 0.042 0.000 2.924 14 R HA 0.353 4.687 4.340 -0.010 0.000 0.233 14 R C -3.467 172.845 176.300 0.020 0.000 1.685 14 R CA -1.395 54.715 56.100 0.017 0.000 1.462 14 R CB -0.257 30.051 30.300 0.014 0.000 1.542 14 R HN 0.347 nan 8.270 nan 0.000 0.667 15 P HA 0.091 nan 4.420 nan 0.000 0.268 15 P C 0.944 178.253 177.300 0.015 0.000 1.204 15 P CA 1.342 64.457 63.100 0.026 0.000 0.768 15 P CB 1.098 32.817 31.700 0.032 0.000 0.842 16 G N 3.055 111.864 108.800 0.015 0.000 2.217 16 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.246 16 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.246 16 G C 0.736 175.641 174.900 0.008 0.000 0.990 16 G CA -0.231 44.875 45.100 0.010 0.000 0.627 16 G HN 0.564 nan 8.290 nan 0.000 0.522 17 R N 0.160 120.666 120.500 0.010 0.000 2.642 17 R HA 0.495 4.829 4.340 -0.010 0.000 0.435 17 R C 0.963 177.271 176.300 0.012 0.000 1.046 17 R CA 0.495 56.600 56.100 0.008 0.000 1.103 17 R CB 0.796 31.099 30.300 0.004 0.000 1.425 17 R HN 1.516 nan 8.270 nan 0.000 0.586 18 G N 1.043 109.853 108.800 0.016 0.000 2.610 18 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.304 18 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.304 18 G C -0.823 174.095 174.900 0.030 0.000 1.309 18 G CA -0.930 44.183 45.100 0.021 0.000 0.906 18 G HN 0.076 nan 8.290 nan 0.000 0.521 19 E N 0.792 121.013 120.200 0.036 0.000 2.374 19 E HA 0.396 4.741 4.350 -0.010 0.000 0.260 19 E C -2.019 174.619 176.600 0.064 0.000 1.101 19 E CA -1.288 55.141 56.400 0.048 0.000 0.907 19 E CB 0.312 30.040 29.700 0.047 0.000 1.014 19 E HN 0.252 nan 8.360 nan 0.000 0.427 20 P HA -0.013 nan 4.420 nan 0.000 0.262 20 P C -0.101 177.277 177.300 0.129 0.000 1.182 20 P CA 0.398 63.563 63.100 0.109 0.000 0.761 20 P CB 0.358 32.141 31.700 0.139 0.000 0.795 21 R N 3.351 123.917 120.500 0.110 0.000 2.491 21 R HA 0.317 4.652 4.340 -0.010 0.000 0.283 21 R C -0.915 175.494 176.300 0.182 0.000 1.072 21 R CA -0.201 55.966 56.100 0.112 0.000 1.048 21 R CB 0.051 30.381 30.300 0.049 0.000 0.983 21 R HN 0.370 nan 8.270 nan 0.000 0.450 22 F N 5.697 125.682 119.950 0.059 0.000 2.493 22 F HA 0.515 5.036 4.527 -0.010 0.000 0.329 22 F C -1.163 174.687 175.800 0.082 0.000 1.126 22 F CA -0.750 57.288 58.000 0.064 0.000 0.937 22 F CB 0.962 40.012 39.000 0.083 0.000 1.146 22 F HN 0.342 nan 8.300 nan 0.000 0.442 23 I N 5.071 125.261 120.570 -0.634 0.000 2.608 23 I HA 0.738 4.902 4.170 -0.010 0.000 0.295 23 I C -0.878 174.850 176.117 -0.649 0.000 1.049 23 I CA -0.905 60.148 61.300 -0.411 0.000 1.063 23 I CB 2.116 40.010 38.000 -0.176 0.000 1.248 23 I HN 0.751 nan 8.210 nan 0.000 0.424 24 A N 5.500 128.175 122.820 -0.241 0.000 2.371 24 A HA 0.878 5.192 4.320 -0.010 0.000 0.311 24 A C -0.993 176.702 177.584 0.186 0.000 1.068 24 A CA -0.591 51.455 52.037 0.015 0.000 0.744 24 A CB 1.697 20.731 19.000 0.056 0.000 1.239 24 A HN 0.597 nan 8.150 nan 0.000 0.435 25 V N -0.260 119.829 119.914 0.292 0.000 2.789 25 V HA 0.983 5.097 4.120 -0.010 0.000 0.311 25 V C 0.130 176.400 176.094 0.293 0.000 1.073 25 V CA -0.094 62.342 62.300 0.228 0.000 0.921 25 V CB 1.425 33.365 31.823 0.196 0.000 1.009 25 V HN 1.459 nan 8.190 nan 0.000 0.426 26 G N 2.072 110.833 108.800 -0.065 0.000 2.420 26 G HA2 0.714 4.668 3.960 -0.010 0.000 0.331 26 G HA3 0.714 4.668 3.960 -0.010 0.000 0.331 26 G C -1.989 172.796 174.900 -0.191 0.000 1.168 26 G CA -0.683 44.155 45.100 -0.437 0.000 0.936 26 G HN 0.694 nan 8.290 nan 0.000 0.479 27 Y N -0.021 120.408 120.300 0.215 0.000 2.477 27 Y HA 0.487 5.031 4.550 -0.009 0.000 0.347 27 Y C -0.196 176.007 175.900 0.504 0.000 0.981 27 Y CA -0.710 57.663 58.100 0.455 0.000 1.033 27 Y CB 2.887 41.585 38.460 0.396 0.000 1.245 27 Y HN 0.386 nan 8.280 nan 0.000 0.455 28 V N 4.507 124.797 119.914 0.628 0.000 2.384 28 V HA 0.275 4.389 4.120 -0.010 0.000 0.287 28 V C -0.094 176.262 176.094 0.437 0.000 1.020 28 V CA -0.761 61.774 62.300 0.392 0.000 0.850 28 V CB 0.956 32.868 31.823 0.147 0.000 0.987 28 V HN 0.985 nan 8.190 nan 0.000 0.436 29 D N 3.363 123.979 120.400 0.361 0.000 3.740 29 D HA -0.251 4.383 4.640 -0.010 0.000 0.147 29 D C 0.487 177.007 176.300 0.366 0.000 0.885 29 D CA 1.873 56.057 54.000 0.305 0.000 1.051 29 D CB -0.253 40.742 40.800 0.324 0.000 0.480 29 D HN 0.708 nan 8.370 nan 0.000 0.469 30 D N 0.685 121.312 120.400 0.378 0.000 2.358 30 D HA 0.127 4.761 4.640 -0.010 0.000 0.224 30 D C -0.255 176.501 176.300 0.759 0.000 1.123 30 D CA 0.443 54.716 54.000 0.454 0.000 0.833 30 D CB 0.212 41.099 40.800 0.145 0.000 0.946 30 D HN 0.056 nan 8.370 nan 0.000 0.505 31 T N 0.977 115.961 114.554 0.717 0.000 2.772 31 T HA 0.164 4.508 4.350 -0.010 0.000 0.288 31 T C 0.058 174.911 174.700 0.254 0.000 0.994 31 T CA -0.542 61.864 62.100 0.509 0.000 0.951 31 T CB 2.357 71.530 68.868 0.508 0.000 0.933 31 T HN -0.035 nan 8.240 nan 0.000 0.447 32 Q N 2.470 122.136 119.800 -0.223 0.000 2.352 32 Q HA 0.270 4.604 4.340 -0.010 0.000 0.260 32 Q C -0.149 175.767 176.000 -0.141 0.000 0.976 32 Q CA -0.056 55.362 55.803 -0.641 0.000 0.881 32 Q CB 0.347 28.649 28.738 -0.727 0.000 1.235 32 Q HN 0.832 nan 8.270 nan 0.000 0.419 33 F N 2.010 121.805 119.950 -0.258 0.000 2.834 33 F HA 0.320 4.841 4.527 -0.010 0.000 0.332 33 F C -0.674 175.022 175.800 -0.172 0.000 1.056 33 F CA -0.435 57.372 58.000 -0.322 0.000 1.178 33 F CB 0.446 39.156 39.000 -0.483 0.000 1.037 33 F HN 0.173 nan 8.300 nan 0.000 0.580 34 V N 0.424 119.986 119.914 -0.586 0.000 3.087 34 V HA 0.798 4.912 4.120 -0.010 0.000 0.306 34 V C -0.933 175.084 176.094 -0.129 0.000 1.187 34 V CA -1.265 60.880 62.300 -0.258 0.000 0.999 34 V CB 1.842 33.552 31.823 -0.187 0.000 1.049 34 V HN 0.549 nan 8.190 nan 0.000 0.431 35 R N 2.024 122.534 120.500 0.018 0.000 2.740 35 R HA 0.873 5.207 4.340 -0.010 0.000 0.273 35 R C -2.194 174.216 176.300 0.184 0.000 0.998 35 R CA -0.657 55.484 56.100 0.068 0.000 0.900 35 R CB 2.397 32.696 30.300 -0.001 0.000 1.223 35 R HN 0.856 nan 8.270 nan 0.000 0.466 36 F N 1.256 121.217 119.950 0.017 0.000 2.581 36 F HA 0.474 4.995 4.527 -0.010 0.000 0.311 36 F C -1.776 174.022 175.800 -0.004 0.000 1.113 36 F CA -0.654 57.364 58.000 0.031 0.000 0.935 36 F CB 2.490 41.536 39.000 0.077 0.000 1.232 36 F HN 0.709 nan 8.300 nan 0.000 0.445 37 D N 2.362 122.309 120.400 -0.756 0.000 2.686 37 D HA 0.195 4.829 4.640 -0.010 0.000 0.249 37 D C 0.263 176.100 176.300 -0.771 0.000 1.260 37 D CA -0.031 53.650 54.000 -0.532 0.000 0.910 37 D CB 2.148 42.779 40.800 -0.281 0.000 1.323 37 D HN 0.524 nan 8.370 nan 0.000 0.561 38 S N 2.195 117.636 115.700 -0.431 0.000 2.515 38 S HA -0.090 4.374 4.470 -0.010 0.000 0.231 38 S C 0.879 175.401 174.600 -0.130 0.000 0.987 38 S CA 0.513 58.590 58.200 -0.205 0.000 0.936 38 S CB 0.153 63.452 63.200 0.166 0.000 0.766 38 S HN 0.343 nan 8.310 nan 0.000 0.528 39 D N 2.060 122.378 120.400 -0.136 0.000 2.349 39 D HA 0.386 5.020 4.640 -0.010 0.000 0.224 39 D C 0.821 177.056 176.300 -0.108 0.000 1.029 39 D CA 0.380 54.325 54.000 -0.091 0.000 0.879 39 D CB 0.091 40.853 40.800 -0.064 0.000 0.906 39 D HN 0.599 nan 8.370 nan 0.000 0.528 40 A N 0.329 123.049 122.820 -0.166 0.000 2.386 40 A HA 0.502 4.816 4.320 -0.010 0.000 0.248 40 A C 1.674 179.201 177.584 -0.095 0.000 1.082 40 A CA 0.288 52.244 52.037 -0.136 0.000 0.789 40 A CB 0.606 19.502 19.000 -0.173 0.000 1.025 40 A HN 0.125 nan 8.150 nan 0.000 0.490 41 A N 1.197 123.975 122.820 -0.069 0.000 1.892 41 A HA 0.019 4.333 4.320 -0.010 0.000 0.218 41 A C 1.300 178.861 177.584 -0.039 0.000 1.188 41 A CA 2.132 54.141 52.037 -0.046 0.000 0.631 41 A CB -0.453 18.524 19.000 -0.038 0.000 0.822 41 A HN 0.818 nan 8.150 nan 0.000 0.447 42 S N 0.882 116.556 115.700 -0.044 0.000 2.667 42 S HA 0.490 4.954 4.470 -0.010 0.000 0.304 42 S C -2.884 171.695 174.600 -0.036 0.000 1.135 42 S CA -1.023 57.162 58.200 -0.025 0.000 1.125 42 S CB 1.231 64.423 63.200 -0.012 0.000 0.996 42 S HN 0.180 nan 8.310 nan 0.000 0.474 43 P HA 0.252 nan 4.420 nan 0.000 0.271 43 P C -0.411 176.985 177.300 0.161 0.000 1.233 43 P CA -0.160 62.887 63.100 -0.088 0.000 0.764 43 P CB 0.261 31.903 31.700 -0.096 0.000 0.825 44 R N 2.344 122.954 120.500 0.184 0.000 2.668 44 R HA 0.615 4.950 4.340 -0.010 0.000 0.272 44 R C -0.839 175.730 176.300 0.448 0.000 1.019 44 R CA -1.271 55.025 56.100 0.326 0.000 0.894 44 R CB 0.742 31.132 30.300 0.150 0.000 1.228 44 R HN 0.125 nan 8.270 nan 0.000 0.460 45 M N 2.623 122.510 119.600 0.478 0.000 2.338 45 M HA 0.224 4.699 4.480 -0.010 0.000 0.360 45 M C -0.932 175.570 176.300 0.336 0.000 1.547 45 M CA 0.570 56.123 55.300 0.422 0.000 1.001 45 M CB 0.476 33.302 32.600 0.376 0.000 2.008 45 M HN 0.749 nan 8.290 nan 0.000 0.464 46 A N 7.887 130.826 122.820 0.198 0.000 2.374 46 A HA 0.945 5.259 4.320 -0.010 0.000 0.317 46 A C -2.743 174.819 177.584 -0.037 0.000 1.094 46 A CA -1.514 50.495 52.037 -0.047 0.000 0.765 46 A CB 0.970 19.926 19.000 -0.073 0.000 1.268 46 A HN 0.649 nan 8.150 nan 0.000 0.438 47 P HA 0.324 nan 4.420 nan 0.000 0.275 47 P C -0.465 176.768 177.300 -0.112 0.000 1.228 47 P CA -0.118 62.933 63.100 -0.081 0.000 0.786 47 P CB 0.976 32.561 31.700 -0.191 0.000 0.927 48 R N 0.571 120.995 120.500 -0.127 0.000 2.541 48 R HA 0.463 4.797 4.340 -0.010 0.000 0.332 48 R C 0.165 176.347 176.300 -0.197 0.000 0.951 48 R CA -0.223 55.786 56.100 -0.152 0.000 1.136 48 R CB 0.494 30.702 30.300 -0.154 0.000 1.449 48 R HN 0.549 nan 8.270 nan 0.000 0.531 49 A N 1.228 123.857 122.820 -0.318 0.000 2.414 49 A HA 0.637 4.951 4.320 -0.010 0.000 0.306 49 A C -2.230 175.052 177.584 -0.503 0.000 1.054 49 A CA -1.350 50.399 52.037 -0.479 0.000 0.724 49 A CB 1.975 20.457 19.000 -0.863 0.000 1.267 49 A HN -0.191 nan 8.150 nan 0.000 0.418 50 P HA -0.138 nan 4.420 nan 0.000 0.218 50 P C 1.390 178.645 177.300 -0.074 0.000 1.148 50 P CA 1.461 64.481 63.100 -0.133 0.000 0.822 50 P CB -0.073 31.612 31.700 -0.024 0.000 0.784 51 W N -0.918 120.405 121.300 0.038 0.000 2.611 51 W HA 0.035 4.689 4.660 -0.009 0.000 0.251 51 W C 1.130 177.681 176.519 0.053 0.000 1.265 51 W CA 0.038 57.403 57.345 0.032 0.000 1.295 51 W CB -1.182 28.280 29.460 0.004 0.000 1.129 51 W HN -0.053 nan 8.180 nan 0.000 0.630 52 I N 1.250 121.706 120.570 -0.191 0.000 3.783 52 I HA 0.010 4.174 4.170 -0.010 0.000 0.310 52 I C 2.223 178.483 176.117 0.238 0.000 1.274 52 I CA 0.751 62.052 61.300 0.002 0.000 1.294 52 I CB -0.177 37.734 38.000 -0.148 0.000 1.051 52 I HN -0.196 nan 8.210 nan 0.000 0.435 53 E N 0.559 120.851 120.200 0.154 0.000 2.130 53 E HA -0.322 4.022 4.350 -0.010 0.000 0.196 53 E C 1.945 178.691 176.600 0.244 0.000 0.998 53 E CA 1.645 58.153 56.400 0.180 0.000 0.806 53 E CB -0.170 29.551 29.700 0.035 0.000 0.738 53 E HN 0.695 nan 8.360 nan 0.000 0.459 54 Q N 0.931 120.845 119.800 0.190 0.000 2.364 54 Q HA -0.089 4.245 4.340 -0.010 0.000 0.207 54 Q C 0.000 176.112 176.000 0.186 0.000 0.970 54 Q CA 0.611 56.516 55.803 0.170 0.000 0.888 54 Q CB 0.018 28.835 28.738 0.133 0.000 0.951 54 Q HN 0.059 nan 8.270 nan 0.000 0.469 55 E N 1.705 122.010 120.200 0.176 0.000 2.413 55 E HA 0.149 4.493 4.350 -0.010 0.000 0.263 55 E C 0.278 177.033 176.600 0.259 0.000 1.015 55 E CA 0.610 57.020 56.400 0.017 0.000 0.916 55 E CB 0.722 30.006 29.700 -0.693 0.000 0.947 55 E HN 0.382 nan 8.360 nan 0.000 0.440 56 G N 2.560 111.490 108.800 0.216 0.000 2.588 56 G HA2 0.163 4.117 3.960 -0.010 0.000 0.278 56 G HA3 0.163 4.117 3.960 -0.010 0.000 0.278 56 G C -1.610 173.523 174.900 0.388 0.000 1.307 56 G CA -0.906 44.366 45.100 0.288 0.000 1.016 56 G HN 0.288 nan 8.290 nan 0.000 0.503 57 P HA -0.058 nan 4.420 nan 0.000 0.216 57 P C 1.539 178.994 177.300 0.258 0.000 1.150 57 P CA 1.207 64.503 63.100 0.327 0.000 0.837 57 P CB 0.223 32.045 31.700 0.202 0.000 0.786 58 E N -1.895 118.418 120.200 0.188 0.000 2.150 58 E HA -0.216 4.129 4.350 -0.010 0.000 0.193 58 E C 1.912 178.558 176.600 0.075 0.000 0.985 58 E CA 0.874 57.346 56.400 0.121 0.000 0.814 58 E CB -0.550 29.216 29.700 0.110 0.000 0.752 58 E HN 0.350 nan 8.360 nan 0.000 0.466 59 Y N 0.266 120.535 120.300 -0.052 0.000 2.109 59 Y HA -0.242 4.302 4.550 -0.010 0.000 0.285 59 Y C 1.768 177.491 175.900 -0.295 0.000 1.131 59 Y CA 1.738 59.688 58.100 -0.249 0.000 1.121 59 Y CB -0.517 37.702 38.460 -0.401 0.000 0.987 59 Y HN 0.015 nan 8.280 nan 0.000 0.495 60 W N 0.868 122.334 121.300 0.277 0.000 2.350 60 W HA -0.184 4.470 4.660 -0.010 0.000 0.289 60 W C 1.992 178.524 176.519 0.021 0.000 1.215 60 W CA 1.051 58.486 57.345 0.150 0.000 1.236 60 W CB -0.364 29.209 29.460 0.188 0.000 1.130 60 W HN 0.115 nan 8.180 nan 0.000 0.541 61 D N -0.412 120.095 120.400 0.178 0.000 2.123 61 D HA -0.120 4.515 4.640 -0.010 0.000 0.200 61 D C 2.043 178.330 176.300 -0.021 0.000 0.976 61 D CA 1.082 55.133 54.000 0.085 0.000 0.831 61 D CB -0.597 40.249 40.800 0.076 0.000 0.974 61 D HN 0.099 nan 8.370 nan 0.000 0.469 62 R N 0.850 121.290 120.500 -0.100 0.000 2.094 62 R HA -0.154 4.181 4.340 -0.010 0.000 0.239 62 R C 1.715 177.880 176.300 -0.224 0.000 1.137 62 R CA 1.350 57.339 56.100 -0.184 0.000 0.943 62 R CB 0.113 30.253 30.300 -0.267 0.000 0.850 62 R HN 0.055 nan 8.270 nan 0.000 0.433 63 E N -0.456 119.576 120.200 -0.280 0.000 2.152 63 E HA -0.080 4.264 4.350 -0.010 0.000 0.192 63 E C 1.959 178.466 176.600 -0.155 0.000 0.983 63 E CA 1.394 57.640 56.400 -0.257 0.000 0.818 63 E CB -0.139 29.375 29.700 -0.310 0.000 0.758 63 E HN 0.414 nan 8.360 nan 0.000 0.467 64 T N 1.806 116.330 114.554 -0.050 0.000 2.777 64 T HA -0.158 4.187 4.350 -0.010 0.000 0.266 64 T C 1.793 176.416 174.700 -0.128 0.000 1.040 64 T CA 1.212 63.293 62.100 -0.032 0.000 1.141 64 T CB -0.079 68.850 68.868 0.102 0.000 0.868 64 T HN 0.106 nan 8.240 nan 0.000 0.444 65 Q N 0.965 120.702 119.800 -0.105 0.000 2.084 65 Q HA -0.085 4.249 4.340 -0.010 0.000 0.202 65 Q C 2.302 178.190 176.000 -0.187 0.000 0.978 65 Q CA 1.429 57.161 55.803 -0.119 0.000 0.844 65 Q CB -0.481 28.202 28.738 -0.092 0.000 0.898 65 Q HN 0.553 nan 8.270 nan 0.000 0.426 66 I N 0.612 121.050 120.570 -0.220 0.000 2.226 66 I HA -0.257 3.907 4.170 -0.010 0.000 0.245 66 I C 2.361 178.269 176.117 -0.349 0.000 1.100 66 I CA 1.267 62.417 61.300 -0.250 0.000 1.374 66 I CB -0.153 37.706 38.000 -0.235 0.000 1.057 66 I HN 0.089 nan 8.210 nan 0.000 0.413 67 S N 0.171 115.575 115.700 -0.494 0.000 2.395 67 S HA -0.079 4.386 4.470 -0.010 0.000 0.225 67 S C 1.916 176.022 174.600 -0.823 0.000 1.027 67 S CA 0.846 58.534 58.200 -0.852 0.000 0.965 67 S CB -0.040 62.246 63.200 -1.523 0.000 0.812 67 S HN 0.350 nan 8.310 nan 0.000 0.482 68 K N 0.788 120.889 120.400 -0.499 0.000 2.057 68 K HA -0.022 4.292 4.320 -0.010 0.000 0.206 68 K C 2.246 178.735 176.600 -0.184 0.000 1.050 68 K CA 1.432 57.614 56.287 -0.174 0.000 0.935 68 K CB -0.396 32.078 32.500 -0.044 0.000 0.715 68 K HN 0.209 nan 8.250 nan 0.000 0.439 69 T N 1.459 115.884 114.554 -0.215 0.000 2.746 69 T HA -0.097 4.248 4.350 -0.010 0.000 0.267 69 T C 1.594 176.156 174.700 -0.230 0.000 1.039 69 T CA 1.243 63.234 62.100 -0.182 0.000 1.142 69 T CB -0.222 68.545 68.868 -0.168 0.000 0.866 69 T HN 0.182 nan 8.240 nan 0.000 0.444 70 N N 0.803 119.285 118.700 -0.365 0.000 2.120 70 N HA -0.081 4.654 4.740 -0.010 0.000 0.188 70 N C 2.085 177.195 175.510 -0.668 0.000 1.024 70 N CA 1.362 54.116 53.050 -0.494 0.000 0.852 70 N CB -0.891 37.033 38.487 -0.939 0.000 1.003 70 N HN 0.343 nan 8.380 nan 0.000 0.424 71 T N 1.922 116.060 114.554 -0.693 0.000 2.649 71 T HA -0.182 4.162 4.350 -0.010 0.000 0.268 71 T C 1.785 176.429 174.700 -0.094 0.000 1.036 71 T CA 1.357 63.296 62.100 -0.269 0.000 1.157 71 T CB -0.154 68.736 68.868 0.035 0.000 0.861 71 T HN 0.275 nan 8.240 nan 0.000 0.445 72 Q N 0.502 120.245 119.800 -0.095 0.000 2.049 72 Q HA -0.052 4.283 4.340 -0.010 0.000 0.198 72 Q C 2.926 178.895 176.000 -0.051 0.000 0.971 72 Q CA 1.961 57.736 55.803 -0.047 0.000 0.833 72 Q CB -1.325 27.382 28.738 -0.053 0.000 0.896 72 Q HN 0.796 nan 8.270 nan 0.000 0.434 73 T N -2.023 112.476 114.554 -0.092 0.000 2.821 73 T HA -0.144 4.200 4.350 -0.010 0.000 0.267 73 T C 1.804 176.406 174.700 -0.163 0.000 1.046 73 T CA 1.047 63.067 62.100 -0.132 0.000 1.139 73 T CB -0.541 68.211 68.868 -0.193 0.000 0.871 73 T HN 0.148 nan 8.240 nan 0.000 0.454 74 Y N 1.718 121.977 120.300 -0.068 0.000 2.293 74 Y HA 0.153 4.697 4.550 -0.010 0.000 0.291 74 Y C 2.928 178.864 175.900 0.059 0.000 1.137 74 Y CA 0.678 58.805 58.100 0.045 0.000 1.202 74 Y CB -0.293 38.248 38.460 0.135 0.000 0.990 74 Y HN 0.130 nan 8.280 nan 0.000 0.537 75 R N 0.023 120.606 120.500 0.139 0.000 2.073 75 R HA -0.210 4.125 4.340 -0.010 0.000 0.234 75 R C 2.213 178.530 176.300 0.028 0.000 1.134 75 R CA 1.799 57.952 56.100 0.088 0.000 0.952 75 R CB -0.329 30.009 30.300 0.064 0.000 0.850 75 R HN 0.420 nan 8.270 nan 0.000 0.433 76 E N 0.321 120.514 120.200 -0.013 0.000 2.031 76 E HA -0.168 4.176 4.350 -0.010 0.000 0.193 76 E C 1.890 178.442 176.600 -0.079 0.000 0.994 76 E CA 1.578 57.950 56.400 -0.046 0.000 0.800 76 E CB 0.104 29.771 29.700 -0.056 0.000 0.752 76 E HN 0.179 nan 8.360 nan 0.000 0.447 77 S N 1.002 116.646 115.700 -0.092 0.000 2.372 77 S HA -0.209 4.256 4.470 -0.010 0.000 0.227 77 S C 2.007 176.520 174.600 -0.145 0.000 1.044 77 S CA 1.210 59.336 58.200 -0.123 0.000 1.050 77 S CB -0.376 62.748 63.200 -0.127 0.000 0.901 77 S HN 0.276 nan 8.310 nan 0.000 0.447 78 L N 0.929 122.133 121.223 -0.032 0.000 2.042 78 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 78 L C 2.773 179.595 176.870 -0.079 0.000 1.076 78 L CA 1.394 56.235 54.840 0.001 0.000 0.749 78 L CB -0.446 41.692 42.059 0.131 0.000 0.893 78 L HN 0.273 nan 8.230 nan 0.000 0.432 79 R N -0.251 120.202 120.500 -0.078 0.000 2.091 79 R HA -0.160 4.174 4.340 -0.010 0.000 0.238 79 R C 2.065 178.225 176.300 -0.233 0.000 1.136 79 R CA 1.576 57.611 56.100 -0.109 0.000 0.959 79 R CB -0.524 29.731 30.300 -0.076 0.000 0.856 79 R HN 0.456 nan 8.270 nan 0.000 0.437 80 N N 0.895 119.399 118.700 -0.326 0.000 2.120 80 N HA -0.130 4.604 4.740 -0.010 0.000 0.188 80 N C 1.892 176.757 175.510 -1.074 0.000 1.024 80 N CA 1.161 53.837 53.050 -0.623 0.000 0.852 80 N CB -0.251 37.896 38.487 -0.567 0.000 1.003 80 N HN 0.173 nan 8.380 nan 0.000 0.424 81 L N 0.694 121.431 121.223 -0.810 0.000 2.093 81 L HA -0.013 4.321 4.340 -0.010 0.000 0.208 81 L C 2.581 179.191 176.870 -0.433 0.000 1.085 81 L CA 0.778 55.134 54.840 -0.806 0.000 0.755 81 L CB -0.280 41.177 42.059 -1.003 0.000 0.904 81 L HN 0.119 nan 8.230 nan 0.000 0.435 82 R N 0.304 120.637 120.500 -0.278 0.000 2.083 82 R HA -0.179 4.155 4.340 -0.010 0.000 0.237 82 R C 2.252 178.493 176.300 -0.098 0.000 1.137 82 R CA 1.724 57.749 56.100 -0.124 0.000 0.951 82 R CB -0.673 29.576 30.300 -0.084 0.000 0.851 82 R HN 0.403 nan 8.270 nan 0.000 0.434 83 G N 0.051 108.734 108.800 -0.195 0.000 2.491 83 G HA2 -0.289 3.666 3.960 -0.010 0.000 0.218 83 G HA3 -0.289 3.666 3.960 -0.010 0.000 0.218 83 G C 1.003 175.868 174.900 -0.059 0.000 1.180 83 G CA 1.043 46.058 45.100 -0.141 0.000 0.774 83 G HN 0.368 nan 8.290 nan 0.000 0.562 84 Y N -0.456 119.735 120.300 -0.182 0.000 2.333 84 Y HA -0.004 4.540 4.550 -0.010 0.000 0.290 84 Y C 1.969 177.604 175.900 -0.442 0.000 1.144 84 Y CA -0.024 57.880 58.100 -0.328 0.000 1.228 84 Y CB -0.765 37.413 38.460 -0.470 0.000 0.985 84 Y HN 0.318 nan 8.280 nan 0.000 0.542 85 Y N 0.156 120.512 120.300 0.094 0.000 2.468 85 Y HA 0.164 4.708 4.550 -0.010 0.000 0.268 85 Y C 0.337 176.268 175.900 0.052 0.000 1.177 85 Y CA -0.785 57.366 58.100 0.085 0.000 1.265 85 Y CB -0.592 37.936 38.460 0.114 0.000 1.103 85 Y HN 0.118 nan 8.280 nan 0.000 0.522 86 N N 1.179 119.945 118.700 0.110 0.000 2.725 86 N HA -0.239 4.496 4.740 -0.010 0.000 0.251 86 N C -0.605 174.960 175.510 0.093 0.000 1.031 86 N CA 0.727 53.826 53.050 0.080 0.000 0.720 86 N CB -1.296 37.235 38.487 0.074 0.000 0.930 86 N HN 0.545 nan 8.380 nan 0.000 0.543 87 Q N 0.176 120.029 119.800 0.088 0.000 2.227 87 Q HA 0.430 4.765 4.340 -0.010 0.000 0.245 87 Q C 0.657 176.704 176.000 0.078 0.000 0.926 87 Q CA -0.572 55.285 55.803 0.090 0.000 0.895 87 Q CB 1.066 29.834 28.738 0.050 0.000 1.230 87 Q HN 0.412 nan 8.270 nan 0.000 0.450 88 S N 0.280 116.039 115.700 0.099 0.000 2.603 88 S HA 0.066 4.530 4.470 -0.010 0.000 0.268 88 S C 0.491 175.151 174.600 0.100 0.000 1.317 88 S CA -0.503 57.746 58.200 0.082 0.000 1.012 88 S CB 0.898 64.141 63.200 0.071 0.000 0.926 88 S HN 0.683 nan 8.310 nan 0.000 0.539 89 E N 0.839 121.082 120.200 0.071 0.000 2.472 89 E HA -0.007 4.337 4.350 -0.010 0.000 0.200 89 E C 1.811 178.456 176.600 0.074 0.000 1.046 89 E CA 0.703 57.145 56.400 0.071 0.000 0.871 89 E CB -0.254 29.472 29.700 0.044 0.000 0.806 89 E HN 0.792 nan 8.360 nan 0.000 0.533 90 A N 0.938 123.799 122.820 0.069 0.000 2.081 90 A HA 0.167 4.481 4.320 -0.010 0.000 0.214 90 A C 1.360 178.965 177.584 0.035 0.000 1.158 90 A CA 0.549 52.614 52.037 0.047 0.000 0.724 90 A CB 0.052 19.072 19.000 0.033 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.463 91 G N -0.614 108.222 108.800 0.060 0.000 2.476 91 G HA2 0.448 4.403 3.960 -0.010 0.000 0.286 91 G HA3 0.448 4.403 3.960 -0.010 0.000 0.286 91 G C -0.253 174.563 174.900 -0.140 0.000 1.177 91 G CA -0.103 44.969 45.100 -0.046 0.000 0.870 91 G HN 0.139 nan 8.290 nan 0.000 0.528 92 S N 0.219 115.733 115.700 -0.309 0.000 2.585 92 S HA 0.530 4.994 4.470 -0.010 0.000 0.277 92 S C -0.501 173.716 174.600 -0.638 0.000 1.241 92 S CA -0.464 57.568 58.200 -0.279 0.000 1.041 92 S CB 0.571 63.667 63.200 -0.172 0.000 0.987 92 S HN 0.571 nan 8.310 nan 0.000 0.512 93 H N 0.477 119.540 119.070 -0.011 0.000 2.980 93 H HA 0.422 4.972 4.556 -0.010 0.000 0.367 93 H C -0.884 174.429 175.328 -0.024 0.000 1.206 93 H CA -0.546 55.457 56.048 -0.075 0.000 1.126 93 H CB 1.865 31.612 29.762 -0.025 0.000 1.838 93 H HN 0.443 nan 8.280 nan 0.000 0.552 94 T N 2.406 116.974 114.554 0.023 0.000 2.841 94 T HA 0.372 4.716 4.350 -0.010 0.000 0.283 94 T C -0.497 174.301 174.700 0.164 0.000 1.000 94 T CA -0.661 61.485 62.100 0.076 0.000 0.977 94 T CB 1.532 70.409 68.868 0.015 0.000 0.979 94 T HN 0.221 nan 8.240 nan 0.000 0.446 95 L N 3.093 124.478 121.223 0.271 0.000 2.346 95 L HA 0.643 4.977 4.340 -0.010 0.000 0.276 95 L C -0.884 176.160 176.870 0.291 0.000 1.006 95 L CA -0.208 54.836 54.840 0.340 0.000 0.817 95 L CB 1.794 44.088 42.059 0.393 0.000 1.272 95 L HN 0.646 nan 8.230 nan 0.000 0.421 96 Q N 3.898 123.869 119.800 0.285 0.000 2.397 96 Q HA 0.656 4.990 4.340 -0.010 0.000 0.275 96 Q C -1.330 174.858 176.000 0.314 0.000 1.090 96 Q CA -0.834 55.128 55.803 0.265 0.000 0.809 96 Q CB 2.978 31.841 28.738 0.208 0.000 1.362 96 Q HN 0.594 nan 8.270 nan 0.000 0.431 97 R N 2.202 122.886 120.500 0.307 0.000 2.604 97 R HA 0.657 4.991 4.340 -0.010 0.000 0.281 97 R C -1.655 174.703 176.300 0.097 0.000 1.020 97 R CA -0.434 55.831 56.100 0.275 0.000 0.899 97 R CB 1.476 32.023 30.300 0.412 0.000 1.205 97 R HN 0.762 nan 8.270 nan 0.000 0.450 98 M N 2.682 122.308 119.600 0.043 0.000 2.378 98 M HA 0.540 5.014 4.480 -0.010 0.000 0.289 98 M C -1.704 174.555 176.300 -0.068 0.000 1.136 98 M CA -0.997 54.166 55.300 -0.228 0.000 0.917 98 M CB 2.218 34.630 32.600 -0.314 0.000 1.669 98 M HN 0.598 nan 8.290 nan 0.000 0.461 99 Y N -0.388 119.799 120.300 -0.188 0.000 2.609 99 Y HA 0.997 5.541 4.550 -0.010 0.000 0.336 99 Y C -0.657 175.319 175.900 0.127 0.000 1.129 99 Y CA -0.398 57.704 58.100 0.003 0.000 1.040 99 Y CB 1.283 39.783 38.460 0.066 0.000 1.310 99 Y HN 1.218 nan 8.280 nan 0.000 0.460 100 G N -0.505 108.595 108.800 0.500 0.000 2.315 100 G HA2 0.475 4.429 3.960 -0.010 0.000 0.294 100 G HA3 0.475 4.429 3.960 -0.010 0.000 0.294 100 G C -1.599 173.543 174.900 0.402 0.000 1.300 100 G CA -0.436 44.913 45.100 0.415 0.000 0.843 100 G HN 1.556 nan 8.290 nan 0.000 0.527 101 c N -0.850 117.936 118.600 0.310 0.000 2.779 101 c HA 0.927 5.491 4.570 -0.010 0.000 0.314 101 c C -1.206 173.017 174.090 0.222 0.000 1.231 101 c CA -1.265 55.213 56.329 0.248 0.000 1.652 101 c CB 1.828 44.432 42.510 0.156 0.000 2.198 101 c HN 0.686 nan 8.230 nan 0.000 0.483 102 D N 1.222 121.735 120.400 0.188 0.000 2.375 102 D HA 0.601 5.235 4.640 -0.010 0.000 0.247 102 D C -0.270 176.090 176.300 0.101 0.000 1.061 102 D CA -0.034 54.055 54.000 0.149 0.000 0.834 102 D CB 2.102 42.993 40.800 0.153 0.000 1.247 102 D HN 0.816 nan 8.370 nan 0.000 0.489 103 V N -0.870 119.104 119.914 0.100 0.000 2.815 103 V HA 0.963 5.077 4.120 -0.010 0.000 0.314 103 V C 0.602 176.733 176.094 0.062 0.000 1.064 103 V CA -0.744 61.601 62.300 0.075 0.000 0.952 103 V CB 1.611 33.480 31.823 0.078 0.000 1.020 103 V HN 0.469 nan 8.190 nan 0.000 0.439 104 G N 1.750 110.573 108.800 0.038 0.000 2.543 104 G HA2 0.544 4.499 3.960 -0.010 0.000 0.290 104 G HA3 0.544 4.499 3.960 -0.010 0.000 0.290 104 G C -1.768 173.153 174.900 0.035 0.000 1.310 104 G CA -1.175 43.936 45.100 0.019 0.000 1.025 104 G HN 0.641 nan 8.290 nan 0.000 0.502 105 P HA -0.050 nan 4.420 nan 0.000 0.219 105 P C 0.757 178.077 177.300 0.034 0.000 1.146 105 P CA 1.438 64.558 63.100 0.033 0.000 0.808 105 P CB 0.127 31.832 31.700 0.008 0.000 0.779 106 D N -2.442 117.969 120.400 0.018 0.000 2.325 106 D HA 0.182 4.816 4.640 -0.010 0.000 0.225 106 D C 1.305 177.608 176.300 0.005 0.000 1.096 106 D CA 0.182 54.186 54.000 0.008 0.000 0.844 106 D CB -0.944 39.856 40.800 -0.000 0.000 0.925 106 D HN 0.165 nan 8.370 nan 0.000 0.513 107 G N 0.390 109.202 108.800 0.019 0.000 2.159 107 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.256 107 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.256 107 G C 0.163 175.066 174.900 0.005 0.000 0.977 107 G CA -0.242 44.865 45.100 0.011 0.000 0.652 107 G HN 0.427 nan 8.290 nan 0.000 0.531 108 R N -0.430 120.075 120.500 0.008 0.000 2.390 108 R HA 0.457 4.791 4.340 -0.010 0.000 0.291 108 R C 0.472 176.779 176.300 0.012 0.000 1.070 108 R CA -0.941 55.161 56.100 0.004 0.000 1.014 108 R CB 1.067 31.367 30.300 -0.001 0.000 1.007 108 R HN 0.219 nan 8.270 nan 0.000 0.466 109 L N 4.123 125.350 121.223 0.008 0.000 2.660 109 L HA -0.108 4.226 4.340 -0.010 0.000 0.272 109 L C 0.713 177.588 176.870 0.008 0.000 1.194 109 L CA 0.893 55.740 54.840 0.012 0.000 0.945 109 L CB 0.110 42.171 42.059 0.002 0.000 1.212 109 L HN 0.702 nan 8.230 nan 0.000 0.490 110 L N 4.418 125.652 121.223 0.017 0.000 2.202 110 L HA 0.216 4.550 4.340 -0.010 0.000 0.205 110 L C 0.979 177.844 176.870 -0.009 0.000 1.083 110 L CA 0.253 55.098 54.840 0.009 0.000 0.790 110 L CB -0.085 41.987 42.059 0.022 0.000 0.942 110 L HN 0.624 nan 8.230 nan 0.000 0.452 111 R N -0.886 119.608 120.500 -0.009 0.000 2.907 111 R HA 0.329 4.663 4.340 -0.010 0.000 0.246 111 R C -1.162 175.086 176.300 -0.087 0.000 1.082 111 R CA -0.152 55.900 56.100 -0.080 0.000 1.003 111 R CB 1.620 31.860 30.300 -0.100 0.000 1.261 111 R HN 0.080 nan 8.270 nan 0.000 0.474 112 G N 1.772 110.486 108.800 -0.144 0.000 2.461 112 G HA2 0.606 4.561 3.960 -0.010 0.000 0.329 112 G HA3 0.606 4.561 3.960 -0.010 0.000 0.329 112 G C -0.982 173.743 174.900 -0.291 0.000 1.170 112 G CA -0.149 44.906 45.100 -0.075 0.000 0.935 112 G HN 0.513 nan 8.290 nan 0.000 0.492 113 H N -0.351 118.763 119.070 0.074 0.000 2.974 113 H HA 0.441 4.991 4.556 -0.010 0.000 0.366 113 H C -1.738 173.578 175.328 -0.019 0.000 1.155 113 H CA -0.519 55.544 56.048 0.025 0.000 1.186 113 H CB 2.916 32.708 29.762 0.050 0.000 1.799 113 H HN 0.609 nan 8.280 nan 0.000 0.541 114 D N 2.148 122.561 120.400 0.020 0.000 2.548 114 D HA 0.190 4.824 4.640 -0.010 0.000 0.214 114 D C -1.277 175.048 176.300 0.042 0.000 1.345 114 D CA -0.258 53.668 54.000 -0.124 0.000 0.945 114 D CB 1.210 41.556 40.800 -0.758 0.000 1.499 114 D HN 0.459 nan 8.370 nan 0.000 0.579 115 Q N 1.194 121.072 119.800 0.129 0.000 2.423 115 Q HA 0.837 5.172 4.340 -0.010 0.000 0.278 115 Q C -1.107 175.038 176.000 0.241 0.000 1.097 115 Q CA -1.043 54.878 55.803 0.196 0.000 0.809 115 Q CB 2.526 31.365 28.738 0.167 0.000 1.391 115 Q HN 0.318 nan 8.270 nan 0.000 0.428 116 S N 0.102 115.980 115.700 0.297 0.000 2.570 116 S HA 0.923 5.387 4.470 -0.010 0.000 0.286 116 S C -1.429 173.371 174.600 0.333 0.000 1.099 116 S CA -0.754 57.650 58.200 0.340 0.000 0.913 116 S CB 1.887 65.344 63.200 0.429 0.000 1.085 116 S HN 0.676 nan 8.310 nan 0.000 0.480 117 A N 1.351 124.355 122.820 0.308 0.000 2.515 117 A HA 0.833 5.147 4.320 -0.010 0.000 0.296 117 A C -2.168 175.596 177.584 0.299 0.000 1.094 117 A CA -0.558 51.654 52.037 0.290 0.000 0.718 117 A CB 1.371 20.492 19.000 0.202 0.000 1.307 117 A HN 0.791 nan 8.150 nan 0.000 0.408 118 Y N 0.883 121.250 120.300 0.110 0.000 2.354 118 Y HA 0.437 4.981 4.550 -0.010 0.000 0.330 118 Y C -0.367 175.549 175.900 0.028 0.000 1.011 118 Y CA -0.989 57.126 58.100 0.026 0.000 1.099 118 Y CB 1.303 39.714 38.460 -0.082 0.000 1.179 118 Y HN 0.878 nan 8.280 nan 0.000 0.442 119 D N 4.383 124.501 120.400 -0.470 0.000 2.792 119 D HA -0.198 4.436 4.640 -0.010 0.000 0.231 119 D C 1.200 177.429 176.300 -0.119 0.000 1.160 119 D CA 2.157 55.965 54.000 -0.321 0.000 0.697 119 D CB -1.163 39.376 40.800 -0.434 0.000 1.070 119 D HN 1.338 nan 8.370 nan 0.000 0.426 120 G N -1.012 107.770 108.800 -0.030 0.000 2.175 120 G HA2 -0.335 3.619 3.960 -0.010 0.000 0.244 120 G HA3 -0.335 3.619 3.960 -0.010 0.000 0.244 120 G C 0.193 175.118 174.900 0.041 0.000 0.982 120 G CA 0.446 45.552 45.100 0.010 0.000 0.641 120 G HN 0.473 nan 8.290 nan 0.000 0.527 121 K N 0.996 121.437 120.400 0.067 0.000 2.345 121 K HA 0.401 4.716 4.320 -0.010 0.000 0.255 121 K C -0.815 175.886 176.600 0.168 0.000 0.934 121 K CA -1.086 55.258 56.287 0.096 0.000 0.801 121 K CB 1.360 33.906 32.500 0.077 0.000 1.137 121 K HN 0.063 nan 8.250 nan 0.000 0.424 122 D N 2.056 122.548 120.400 0.153 0.000 2.752 122 D HA -0.183 4.451 4.640 -0.010 0.000 0.225 122 D C 0.038 176.487 176.300 0.249 0.000 1.104 122 D CA 1.012 55.120 54.000 0.181 0.000 0.832 122 D CB 0.302 41.177 40.800 0.126 0.000 1.161 122 D HN 0.524 nan 8.370 nan 0.000 0.505 123 Y N 3.027 123.415 120.300 0.146 0.000 2.569 123 Y HA 0.377 4.921 4.550 -0.010 0.000 0.278 123 Y C 0.371 176.317 175.900 0.075 0.000 1.130 123 Y CA 0.113 58.296 58.100 0.139 0.000 1.280 123 Y CB 0.727 39.294 38.460 0.179 0.000 1.379 123 Y HN 0.449 nan 8.280 nan 0.000 0.508 124 I N 0.330 120.964 120.570 0.107 0.000 2.908 124 I HA 0.626 4.790 4.170 -0.010 0.000 0.300 124 I C -2.002 174.257 176.117 0.236 0.000 1.385 124 I CA -1.008 60.314 61.300 0.035 0.000 1.004 124 I CB 2.138 40.029 38.000 -0.181 0.000 1.309 124 I HN 0.091 nan 8.210 nan 0.000 0.449 125 A N 5.837 128.837 122.820 0.300 0.000 2.488 125 A HA 0.592 4.906 4.320 -0.010 0.000 0.295 125 A C -1.611 176.182 177.584 0.348 0.000 1.045 125 A CA -0.497 51.719 52.037 0.298 0.000 0.703 125 A CB 1.496 20.596 19.000 0.167 0.000 1.271 125 A HN 0.642 nan 8.150 nan 0.000 0.400 126 L N 2.363 123.706 121.223 0.200 0.000 2.513 126 L HA 0.144 4.478 4.340 -0.010 0.000 0.272 126 L C 0.209 176.940 176.870 -0.232 0.000 1.187 126 L CA 0.359 54.968 54.840 -0.386 0.000 0.895 126 L CB -0.173 41.494 42.059 -0.654 0.000 1.147 126 L HN 0.714 nan 8.230 nan 0.000 0.483 127 N N 3.334 121.876 118.700 -0.263 0.000 2.399 127 N HA -0.029 4.705 4.740 -0.010 0.000 0.250 127 N C 0.807 176.211 175.510 -0.177 0.000 1.272 127 N CA -0.085 52.869 53.050 -0.160 0.000 0.928 127 N CB 0.465 38.873 38.487 -0.133 0.000 1.158 127 N HN 0.697 nan 8.380 nan 0.000 0.463 128 E N 0.266 120.387 120.200 -0.130 0.000 2.209 128 E HA -0.237 4.107 4.350 -0.010 0.000 0.196 128 E C 0.316 176.841 176.600 -0.125 0.000 0.993 128 E CA 1.339 57.657 56.400 -0.136 0.000 0.819 128 E CB 0.071 29.709 29.700 -0.103 0.000 0.745 128 E HN 0.583 nan 8.360 nan 0.000 0.477 129 D N 0.083 120.414 120.400 -0.116 0.000 2.378 129 D HA -0.180 4.454 4.640 -0.010 0.000 0.222 129 D C 1.054 177.284 176.300 -0.115 0.000 0.980 129 D CA 0.499 54.439 54.000 -0.099 0.000 0.907 129 D CB -0.410 40.339 40.800 -0.085 0.000 0.899 129 D HN 0.399 nan 8.370 nan 0.000 0.527 130 L N -0.468 120.656 121.223 -0.166 0.000 4.179 130 L HA -0.260 4.074 4.340 -0.010 0.000 0.418 130 L C 0.694 177.450 176.870 -0.190 0.000 1.168 130 L CA 0.740 55.473 54.840 -0.179 0.000 0.972 130 L CB -2.672 39.341 42.059 -0.078 0.000 2.005 130 L HN 0.391 nan 8.230 nan 0.000 0.935 131 S N -3.146 112.422 115.700 -0.220 0.000 2.817 131 S HA 0.369 4.833 4.470 -0.010 0.000 0.262 131 S C 0.298 174.770 174.600 -0.214 0.000 1.051 131 S CA 0.249 58.346 58.200 -0.173 0.000 1.185 131 S CB 0.983 64.138 63.200 -0.075 0.000 1.152 131 S HN 0.525 nan 8.310 nan 0.000 0.653 132 S N -0.406 115.085 115.700 -0.348 0.000 2.651 132 S HA 0.840 5.304 4.470 -0.010 0.000 0.279 132 S C -1.781 172.535 174.600 -0.472 0.000 1.148 132 S CA -0.945 57.094 58.200 -0.268 0.000 0.837 132 S CB 0.598 63.749 63.200 -0.081 0.000 1.138 132 S HN 0.437 nan 8.310 nan 0.000 0.478 133 W N 0.184 121.505 121.300 0.035 0.000 2.781 133 W HA 0.624 5.279 4.660 -0.009 0.000 0.345 133 W C -0.552 175.963 176.519 -0.008 0.000 1.085 133 W CA -0.575 56.788 57.345 0.030 0.000 1.198 133 W CB 2.082 31.577 29.460 0.058 0.000 1.423 133 W HN 0.601 nan 8.180 nan 0.000 0.532 134 T N 2.403 117.091 114.554 0.224 0.000 2.756 134 T HA 0.624 4.969 4.350 -0.010 0.000 0.290 134 T C -0.247 174.492 174.700 0.064 0.000 0.985 134 T CA -0.431 61.734 62.100 0.109 0.000 0.955 134 T CB 0.721 69.630 68.868 0.068 0.000 0.930 134 T HN 0.486 nan 8.240 nan 0.000 0.451 135 A N 2.212 125.019 122.820 -0.022 0.000 2.290 135 A HA 0.734 5.049 4.320 -0.010 0.000 0.310 135 A C 1.340 178.851 177.584 -0.122 0.000 1.202 135 A CA -0.592 51.353 52.037 -0.154 0.000 0.837 135 A CB 0.500 19.360 19.000 -0.233 0.000 1.139 135 A HN 0.955 nan 8.150 nan 0.000 0.509 136 A N 2.067 124.804 122.820 -0.138 0.000 2.066 136 A HA 0.314 4.629 4.320 -0.010 0.000 0.218 136 A C 0.589 178.154 177.584 -0.033 0.000 1.157 136 A CA 1.698 53.709 52.037 -0.044 0.000 0.670 136 A CB -0.394 18.621 19.000 0.026 0.000 0.804 136 A HN 0.956 nan 8.150 nan 0.000 0.453 137 D N -4.958 115.392 120.400 -0.084 0.000 2.779 137 D HA 0.208 4.842 4.640 -0.010 0.000 0.331 137 D C 0.550 176.780 176.300 -0.118 0.000 1.331 137 D CA 0.283 54.260 54.000 -0.037 0.000 0.866 137 D CB -0.238 40.611 40.800 0.082 0.000 1.409 137 D HN -0.034 nan 8.370 nan 0.000 0.486 138 T N -3.152 111.341 114.554 -0.102 0.000 2.951 138 T HA 0.126 4.470 4.350 -0.010 0.000 0.268 138 T C 1.851 176.391 174.700 -0.267 0.000 1.073 138 T CA 1.207 63.209 62.100 -0.163 0.000 1.134 138 T CB -0.531 68.265 68.868 -0.120 0.000 0.884 138 T HN 0.573 nan 8.240 nan 0.000 0.479 139 A N 2.086 124.730 122.820 -0.294 0.000 1.877 139 A HA 0.363 4.677 4.320 -0.010 0.000 0.216 139 A C 2.793 180.106 177.584 -0.452 0.000 1.186 139 A CA 1.657 53.429 52.037 -0.442 0.000 0.620 139 A CB -1.402 17.212 19.000 -0.643 0.000 0.822 139 A HN 0.717 nan 8.150 nan 0.000 0.443 140 A N -0.864 121.642 122.820 -0.523 0.000 2.125 140 A HA -0.167 4.147 4.320 -0.010 0.000 0.219 140 A C 2.021 179.231 177.584 -0.623 0.000 1.156 140 A CA 1.513 52.945 52.037 -1.008 0.000 0.671 140 A CB -0.504 17.728 19.000 -1.279 0.000 0.794 140 A HN 0.687 nan 8.150 nan 0.000 0.459 141 Q N -0.557 118.979 119.800 -0.441 0.000 2.124 141 Q HA -0.129 4.205 4.340 -0.010 0.000 0.202 141 Q C 1.827 177.601 176.000 -0.376 0.000 0.977 141 Q CA 1.190 56.790 55.803 -0.338 0.000 0.850 141 Q CB -0.233 28.362 28.738 -0.239 0.000 0.901 141 Q HN 0.619 nan 8.270 nan 0.000 0.429 142 I N 0.437 120.713 120.570 -0.490 0.000 2.226 142 I HA -0.226 3.938 4.170 -0.010 0.000 0.245 142 I C 2.132 177.944 176.117 -0.509 0.000 1.100 142 I CA 1.511 62.488 61.300 -0.538 0.000 1.374 142 I CB -1.534 35.941 38.000 -0.875 0.000 1.057 142 I HN 0.201 nan 8.210 nan 0.000 0.413 143 T N 0.512 114.713 114.554 -0.588 0.000 2.720 143 T HA -0.254 4.090 4.350 -0.010 0.000 0.268 143 T C 1.880 176.076 174.700 -0.840 0.000 1.037 143 T CA 1.517 63.197 62.100 -0.700 0.000 1.144 143 T CB -0.249 68.179 68.868 -0.734 0.000 0.864 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 Q N 0.740 120.152 119.800 -0.647 0.000 2.061 144 Q HA -0.156 4.178 4.340 -0.010 0.000 0.204 144 Q C 2.505 178.359 176.000 -0.244 0.000 0.984 144 Q CA 1.424 56.941 55.803 -0.476 0.000 0.846 144 Q CB -0.051 28.522 28.738 -0.275 0.000 0.902 144 Q HN 0.445 nan 8.270 nan 0.000 0.421 145 R N 0.275 120.655 120.500 -0.201 0.000 2.091 145 R HA -0.173 4.161 4.340 -0.010 0.000 0.238 145 R C 2.408 178.674 176.300 -0.057 0.000 1.136 145 R CA 1.832 57.871 56.100 -0.101 0.000 0.959 145 R CB -0.180 30.050 30.300 -0.117 0.000 0.856 145 R HN 0.154 nan 8.270 nan 0.000 0.437 146 K N -0.458 119.878 120.400 -0.105 0.000 2.057 146 K HA -0.158 4.156 4.320 -0.010 0.000 0.206 146 K C 1.517 178.227 176.600 0.183 0.000 1.050 146 K CA 1.257 57.549 56.287 0.009 0.000 0.935 146 K CB 0.020 32.501 32.500 -0.031 0.000 0.715 146 K HN 0.146 nan 8.250 nan 0.000 0.439 147 W N 1.661 122.862 121.300 -0.164 0.000 2.453 147 W HA 0.040 4.694 4.660 -0.010 0.000 0.289 147 W C 1.764 178.283 176.519 -0.000 0.000 1.215 147 W CA 0.440 57.689 57.345 -0.160 0.000 1.297 147 W CB -0.618 28.532 29.460 -0.517 0.000 1.113 147 W HN 0.220 nan 8.180 nan 0.000 0.551 148 E N 0.298 120.643 120.200 0.241 0.000 2.038 148 E HA -0.198 4.146 4.350 -0.010 0.000 0.195 148 E C 2.321 179.014 176.600 0.155 0.000 1.000 148 E CA 1.911 58.448 56.400 0.228 0.000 0.803 148 E CB -0.555 29.246 29.700 0.168 0.000 0.750 148 E HN 0.095 nan 8.360 nan 0.000 0.448 149 A N 0.878 123.763 122.820 0.108 0.000 2.024 149 A HA -0.085 4.229 4.320 -0.010 0.000 0.220 149 A C 2.141 179.772 177.584 0.078 0.000 1.164 149 A CA 1.603 53.685 52.037 0.076 0.000 0.643 149 A CB -0.357 18.673 19.000 0.050 0.000 0.806 149 A HN 0.275 nan 8.150 nan 0.000 0.451 150 A N -1.851 121.031 122.820 0.103 0.000 2.345 150 A HA 0.359 4.673 4.320 -0.010 0.000 0.225 150 A C 0.923 178.548 177.584 0.069 0.000 1.243 150 A CA -0.022 52.056 52.037 0.069 0.000 0.875 150 A CB -0.068 18.965 19.000 0.054 0.000 0.929 150 A HN 0.313 nan 8.150 nan 0.000 0.502 151 R N -0.211 120.356 120.500 0.112 0.000 3.525 151 R HA -0.157 4.177 4.340 -0.010 0.000 0.276 151 R C 0.234 176.620 176.300 0.144 0.000 1.116 151 R CA 0.929 57.100 56.100 0.120 0.000 0.745 151 R CB -2.173 28.165 30.300 0.064 0.000 1.185 151 R HN 0.693 nan 8.270 nan 0.000 0.454 152 E N 0.008 120.340 120.200 0.220 0.000 2.106 152 E HA -0.085 4.259 4.350 -0.010 0.000 0.192 152 E C 1.981 178.870 176.600 0.481 0.000 0.984 152 E CA 1.383 57.932 56.400 0.248 0.000 0.806 152 E CB 0.013 29.778 29.700 0.108 0.000 0.750 152 E HN 0.533 nan 8.360 nan 0.000 0.458 153 A N 1.496 124.645 122.820 0.549 0.000 1.908 153 A HA -0.236 4.078 4.320 -0.010 0.000 0.218 153 A C 2.115 179.801 177.584 0.171 0.000 1.181 153 A CA 1.902 54.109 52.037 0.283 0.000 0.627 153 A CB -0.372 18.663 19.000 0.060 0.000 0.818 153 A HN 0.110 nan 8.150 nan 0.000 0.445 154 E N 0.026 120.305 120.200 0.132 0.000 2.152 154 E HA -0.137 4.207 4.350 -0.010 0.000 0.192 154 E C 2.117 178.745 176.600 0.047 0.000 0.983 154 E CA 1.479 57.922 56.400 0.071 0.000 0.818 154 E CB -0.363 29.366 29.700 0.048 0.000 0.758 154 E HN 0.728 nan 8.360 nan 0.000 0.467 155 Q N -1.280 118.531 119.800 0.018 0.000 2.079 155 Q HA -0.144 4.191 4.340 -0.010 0.000 0.200 155 Q C 1.951 177.863 176.000 -0.147 0.000 0.974 155 Q CA 1.608 57.351 55.803 -0.099 0.000 0.840 155 Q CB -0.337 28.282 28.738 -0.199 0.000 0.898 155 Q HN 0.377 nan 8.270 nan 0.000 0.430 156 W N 0.915 122.219 121.300 0.006 0.000 2.335 156 W HA -0.151 4.504 4.660 -0.009 0.000 0.311 156 W C 2.524 179.072 176.519 0.048 0.000 1.213 156 W CA 1.147 58.508 57.345 0.026 0.000 1.274 156 W CB -0.102 29.349 29.460 -0.015 0.000 1.148 156 W HN 0.098 nan 8.180 nan 0.000 0.498 157 R N 0.393 121.015 120.500 0.203 0.000 2.081 157 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 157 R C 2.207 178.551 176.300 0.073 0.000 1.131 157 R CA 1.737 57.903 56.100 0.110 0.000 0.960 157 R CB -0.622 29.709 30.300 0.051 0.000 0.856 157 R HN 0.146 nan 8.270 nan 0.000 0.436 158 A N 0.141 122.994 122.820 0.055 0.000 1.902 158 A HA -0.231 4.084 4.320 -0.010 0.000 0.217 158 A C 2.013 179.621 177.584 0.041 0.000 1.181 158 A CA 1.447 53.503 52.037 0.031 0.000 0.623 158 A CB -0.880 18.128 19.000 0.013 0.000 0.818 158 A HN 0.636 nan 8.150 nan 0.000 0.443 159 Y N 0.409 120.674 120.300 -0.058 0.000 2.133 159 Y HA -0.110 4.434 4.550 -0.010 0.000 0.287 159 Y C 1.926 177.854 175.900 0.047 0.000 1.134 159 Y CA 1.788 59.850 58.100 -0.064 0.000 1.133 159 Y CB -0.431 37.888 38.460 -0.234 0.000 0.987 159 Y HN 0.184 nan 8.280 nan 0.000 0.502 160 L N 0.206 121.398 121.223 -0.053 0.000 2.046 160 L HA -0.202 4.132 4.340 -0.010 0.000 0.208 160 L C 2.211 179.034 176.870 -0.078 0.000 1.077 160 L CA 1.940 56.745 54.840 -0.059 0.000 0.747 160 L CB -0.478 41.694 42.059 0.188 0.000 0.896 160 L HN 0.315 nan 8.230 nan 0.000 0.432 161 E N -0.761 119.417 120.200 -0.036 0.000 2.385 161 E HA -0.004 4.341 4.350 -0.010 0.000 0.194 161 E C 1.654 178.231 176.600 -0.039 0.000 1.013 161 E CA 0.515 56.898 56.400 -0.028 0.000 0.866 161 E CB 0.200 29.894 29.700 -0.009 0.000 0.832 161 E HN 0.539 nan 8.360 nan 0.000 0.500 162 G N 0.989 109.754 108.800 -0.058 0.000 2.601 162 G HA2 0.038 3.992 3.960 -0.010 0.000 0.214 162 G HA3 0.038 3.992 3.960 -0.010 0.000 0.214 162 G C 1.234 176.114 174.900 -0.035 0.000 2.067 162 G CA -0.357 44.725 45.100 -0.029 0.000 0.774 162 G HN -0.024 nan 8.290 nan 0.000 0.729 163 L N 0.301 121.503 121.223 -0.035 0.000 2.127 163 L HA -0.109 4.225 4.340 -0.010 0.000 0.211 163 L C 2.965 179.842 176.870 0.011 0.000 1.089 163 L CA 1.023 55.907 54.840 0.073 0.000 0.757 163 L CB -0.401 41.734 42.059 0.125 0.000 0.899 163 L HN 0.489 nan 8.230 nan 0.000 0.434 164 c N -0.870 117.511 118.600 -0.365 0.000 2.453 164 c HA -0.083 4.481 4.570 -0.010 0.000 0.277 164 c C 2.769 176.862 174.090 0.005 0.000 1.262 164 c CA 0.553 56.735 56.329 -0.245 0.000 1.718 164 c CB -0.368 41.846 42.510 -0.495 0.000 2.031 164 c HN 0.341 nan 8.230 nan 0.000 0.480 165 V N 2.565 122.458 119.914 -0.035 0.000 2.427 165 V HA -0.172 3.942 4.120 -0.010 0.000 0.248 165 V C 2.701 178.783 176.094 -0.020 0.000 1.051 165 V CA 2.438 64.736 62.300 -0.004 0.000 1.048 165 V CB -0.729 31.084 31.823 -0.016 0.000 0.666 165 V HN 0.733 nan 8.190 nan 0.000 0.456 166 E N -1.399 118.795 120.200 -0.010 0.000 2.150 166 E HA -0.260 4.084 4.350 -0.010 0.000 0.193 166 E C 2.030 178.490 176.600 -0.233 0.000 0.985 166 E CA 1.530 57.875 56.400 -0.092 0.000 0.814 166 E CB -0.457 29.195 29.700 -0.081 0.000 0.752 166 E HN 0.698 nan 8.360 nan 0.000 0.466 167 W N 1.126 122.298 121.300 -0.214 0.000 2.453 167 W HA 0.043 4.697 4.660 -0.010 0.000 0.289 167 W C 2.199 178.305 176.519 -0.688 0.000 1.215 167 W CA 0.231 57.304 57.345 -0.453 0.000 1.297 167 W CB -0.457 28.808 29.460 -0.326 0.000 1.113 167 W HN 0.111 nan 8.180 nan 0.000 0.551 168 L N 1.284 122.431 121.223 -0.126 0.000 2.012 168 L HA -0.201 4.134 4.340 -0.010 0.000 0.210 168 L C 2.302 179.076 176.870 -0.160 0.000 1.073 168 L CA 1.974 56.779 54.840 -0.057 0.000 0.748 168 L CB -0.833 41.267 42.059 0.069 0.000 0.891 168 L HN -0.049 nan 8.230 nan 0.000 0.431 169 R N -0.846 119.549 120.500 -0.176 0.000 2.096 169 R HA -0.173 4.161 4.340 -0.010 0.000 0.235 169 R C 2.412 178.563 176.300 -0.248 0.000 1.127 169 R CA 1.510 57.497 56.100 -0.188 0.000 0.968 169 R CB -0.514 29.693 30.300 -0.154 0.000 0.861 169 R HN 0.455 nan 8.270 nan 0.000 0.440 170 R N 0.328 120.616 120.500 -0.354 0.000 2.075 170 R HA -0.153 4.181 4.340 -0.010 0.000 0.232 170 R C 1.617 177.777 176.300 -0.233 0.000 1.126 170 R CA 1.422 57.295 56.100 -0.378 0.000 0.963 170 R CB -0.182 29.736 30.300 -0.637 0.000 0.858 170 R HN 0.169 nan 8.270 nan 0.000 0.435 171 Y N 1.158 121.325 120.300 -0.222 0.000 2.200 171 Y HA -0.102 4.442 4.550 -0.010 0.000 0.290 171 Y C 2.230 177.757 175.900 -0.621 0.000 1.137 171 Y CA 0.721 58.598 58.100 -0.372 0.000 1.163 171 Y CB -0.679 37.526 38.460 -0.425 0.000 0.988 171 Y HN 0.015 nan 8.280 nan 0.000 0.518 172 L N -0.319 120.708 121.223 -0.326 0.000 2.042 172 L HA -0.235 4.099 4.340 -0.010 0.000 0.210 172 L C 2.490 179.169 176.870 -0.317 0.000 1.076 172 L CA 1.897 56.498 54.840 -0.399 0.000 0.749 172 L CB -0.438 41.392 42.059 -0.382 0.000 0.893 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 E N 0.463 120.522 120.200 -0.234 0.000 2.046 173 E HA -0.178 4.166 4.350 -0.010 0.000 0.190 173 E C 1.927 178.442 176.600 -0.142 0.000 0.982 173 E CA 1.302 57.601 56.400 -0.168 0.000 0.800 173 E CB -0.019 29.596 29.700 -0.142 0.000 0.756 173 E HN 0.311 nan 8.360 nan 0.000 0.449 174 N N -0.207 118.418 118.700 -0.125 0.000 2.166 174 N HA -0.067 4.667 4.740 -0.010 0.000 0.186 174 N C 1.343 176.810 175.510 -0.073 0.000 1.019 174 N CA 1.472 54.501 53.050 -0.035 0.000 0.856 174 N CB -0.480 38.069 38.487 0.102 0.000 0.993 174 N HN 0.276 nan 8.380 nan 0.000 0.426 175 G N 0.748 109.316 108.800 -0.386 0.000 3.523 175 G HA2 -0.004 3.951 3.960 -0.010 0.000 0.270 175 G HA3 -0.004 3.951 3.960 -0.010 0.000 0.270 175 G C 1.215 175.893 174.900 -0.370 0.000 1.134 175 G CA -0.148 44.592 45.100 -0.601 0.000 0.825 175 G HN 0.405 nan 8.290 nan 0.000 0.534 176 K N 0.518 120.780 120.400 -0.230 0.000 2.103 176 K HA -0.100 4.214 4.320 -0.010 0.000 0.207 176 K C 1.631 178.179 176.600 -0.087 0.000 1.048 176 K CA 1.538 57.730 56.287 -0.157 0.000 0.930 176 K CB -0.126 32.307 32.500 -0.112 0.000 0.716 176 K HN 0.206 nan 8.250 nan 0.000 0.444 177 E N 0.493 120.659 120.200 -0.056 0.000 2.267 177 E HA -0.145 4.199 4.350 -0.010 0.000 0.197 177 E C 1.658 178.247 176.600 -0.020 0.000 0.998 177 E CA 2.023 58.412 56.400 -0.019 0.000 0.830 177 E CB 0.017 29.719 29.700 0.004 0.000 0.751 177 E HN 0.754 nan 8.360 nan 0.000 0.491 178 T N -2.566 111.960 114.554 -0.048 0.000 3.182 178 T HA 0.134 4.478 4.350 -0.010 0.000 0.244 178 T C 1.889 176.529 174.700 -0.101 0.000 0.981 178 T CA -0.271 61.784 62.100 -0.076 0.000 1.182 178 T CB -0.492 68.350 68.868 -0.043 0.000 1.043 178 T HN -0.020 nan 8.240 nan 0.000 0.424 179 L N 1.136 122.284 121.223 -0.124 0.000 2.089 179 L HA -0.151 4.183 4.340 -0.010 0.000 0.213 179 L C 2.358 179.278 176.870 0.084 0.000 1.079 179 L CA 1.697 56.505 54.840 -0.054 0.000 0.758 179 L CB -0.870 41.008 42.059 -0.302 0.000 0.891 179 L HN 0.419 nan 8.230 nan 0.000 0.433 180 Q N -0.454 119.357 119.800 0.017 0.000 2.204 180 Q HA 0.158 4.492 4.340 -0.010 0.000 0.209 180 Q C 0.249 176.323 176.000 0.123 0.000 0.861 180 Q CA -0.099 55.767 55.803 0.105 0.000 0.971 180 Q CB 0.604 29.355 28.738 0.021 0.000 1.095 180 Q HN 0.282 nan 8.270 nan 0.000 0.486 181 R N 1.142 121.718 120.500 0.127 0.000 2.360 181 R HA 0.540 4.875 4.340 -0.010 0.000 0.318 181 R C -1.251 175.192 176.300 0.237 0.000 0.950 181 R CA -0.214 55.966 56.100 0.133 0.000 0.837 181 R CB 1.087 31.431 30.300 0.073 0.000 1.165 181 R HN 0.063 nan 8.270 nan 0.000 0.458 182 A N 4.187 127.158 122.820 0.253 0.000 2.301 182 A HA 0.280 4.594 4.320 -0.010 0.000 0.298 182 A C -0.848 176.932 177.584 0.326 0.000 1.185 182 A CA -0.602 51.645 52.037 0.350 0.000 0.830 182 A CB 0.576 19.725 19.000 0.248 0.000 1.112 182 A HN 0.708 nan 8.150 nan 0.000 0.508 183 D N 4.667 125.308 120.400 0.402 0.000 2.280 183 D HA 0.385 5.019 4.640 -0.010 0.000 0.236 183 D C -2.516 173.938 176.300 0.256 0.000 1.082 183 D CA -1.072 53.100 54.000 0.288 0.000 0.834 183 D CB 1.568 42.518 40.800 0.249 0.000 1.100 183 D HN 0.325 nan 8.370 nan 0.000 0.486 184 P HA 0.170 nan 4.420 nan 0.000 0.274 184 P C -2.570 174.744 177.300 0.024 0.000 1.231 184 P CA -1.303 61.841 63.100 0.073 0.000 0.790 184 P CB 0.174 31.945 31.700 0.117 0.000 0.951 185 P HA 0.140 nan 4.420 nan 0.000 0.271 185 P C -0.459 176.916 177.300 0.125 0.000 1.216 185 P CA 0.070 63.240 63.100 0.116 0.000 0.776 185 P CB 0.589 32.273 31.700 -0.027 0.000 0.881 186 K N 1.491 121.996 120.400 0.175 0.000 2.297 186 K HA 0.344 4.658 4.320 -0.010 0.000 0.286 186 K C 0.673 177.414 176.600 0.235 0.000 1.053 186 K CA -0.189 56.196 56.287 0.162 0.000 0.940 186 K CB 0.331 32.913 32.500 0.137 0.000 1.019 186 K HN 0.498 nan 8.250 nan 0.000 0.475 187 T N 0.211 114.893 114.554 0.212 0.000 2.912 187 T HA 0.507 4.851 4.350 -0.010 0.000 0.288 187 T C -0.632 174.277 174.700 0.348 0.000 1.030 187 T CA -0.952 61.301 62.100 0.253 0.000 1.020 187 T CB 1.382 70.327 68.868 0.129 0.000 1.056 187 T HN 0.814 nan 8.240 nan 0.000 0.480 188 H N -0.998 118.203 119.070 0.218 0.000 3.068 188 H HA 0.528 5.079 4.556 -0.010 0.000 0.342 188 H C -2.197 173.333 175.328 0.336 0.000 1.284 188 H CA -0.906 55.274 56.048 0.219 0.000 1.181 188 H CB 0.812 30.666 29.762 0.153 0.000 1.898 188 H HN 0.568 nan 8.280 nan 0.000 0.540 189 V N 2.541 122.645 119.914 0.318 0.000 2.435 189 V HA 0.445 4.559 4.120 -0.010 0.000 0.290 189 V C 0.618 176.963 176.094 0.419 0.000 1.030 189 V CA -0.057 62.464 62.300 0.368 0.000 0.881 189 V CB 1.355 33.461 31.823 0.471 0.000 0.983 189 V HN 1.016 nan 8.190 nan 0.000 0.445 190 T N 1.060 115.788 114.554 0.291 0.000 2.950 190 T HA 0.718 5.062 4.350 -0.010 0.000 0.288 190 T C -0.846 173.698 174.700 -0.259 0.000 1.035 190 T CA -0.711 61.457 62.100 0.112 0.000 1.028 190 T CB 1.863 70.837 68.868 0.176 0.000 1.109 190 T HN 0.814 nan 8.240 nan 0.000 0.514 191 H N 0.179 118.787 119.070 -0.771 0.000 2.782 191 H HA 0.461 5.011 4.556 -0.010 0.000 0.347 191 H C -1.295 173.465 175.328 -0.947 0.000 1.038 191 H CA -0.718 54.743 56.048 -0.979 0.000 1.255 191 H CB 1.073 29.821 29.762 -1.689 0.000 1.623 191 H HN 0.770 nan 8.280 nan 0.000 0.525 192 H N 5.378 124.056 119.070 -0.653 0.000 3.092 192 H HA 0.216 4.766 4.556 -0.010 0.000 0.308 192 H C -2.761 172.256 175.328 -0.518 0.000 1.047 192 H CA -1.936 53.867 56.048 -0.409 0.000 1.466 192 H CB 1.314 30.919 29.762 -0.262 0.000 1.597 192 H HN 0.548 nan 8.280 nan 0.000 0.512 193 P HA 0.034 nan 4.420 nan 0.000 0.262 193 P C 0.775 177.993 177.300 -0.137 0.000 1.182 193 P CA 0.286 63.250 63.100 -0.227 0.000 0.761 193 P CB 1.170 32.821 31.700 -0.081 0.000 0.795 194 I N 0.820 121.313 120.570 -0.128 0.000 2.556 194 I HA -0.031 4.133 4.170 -0.010 0.000 0.251 194 I C 1.220 177.303 176.117 -0.057 0.000 1.105 194 I CA 1.150 62.398 61.300 -0.086 0.000 1.436 194 I CB 0.112 38.062 38.000 -0.085 0.000 1.139 194 I HN 0.454 nan 8.210 nan 0.000 0.438 195 S N -1.605 114.066 115.700 -0.048 0.000 2.752 195 S HA 0.247 4.711 4.470 -0.010 0.000 0.284 195 S C -0.108 174.455 174.600 -0.062 0.000 1.189 195 S CA -0.712 57.454 58.200 -0.056 0.000 0.835 195 S CB 0.997 64.168 63.200 -0.047 0.000 1.192 195 S HN -0.016 nan 8.310 nan 0.000 0.506 196 D N 0.933 121.258 120.400 -0.126 0.000 2.221 196 D HA -0.049 4.585 4.640 -0.010 0.000 0.204 196 D C 1.259 177.553 176.300 -0.010 0.000 0.982 196 D CA 2.070 56.009 54.000 -0.101 0.000 0.857 196 D CB -0.367 40.337 40.800 -0.161 0.000 0.934 196 D HN 0.866 nan 8.370 nan 0.000 0.475 197 H N -2.344 116.711 119.070 -0.025 0.000 2.916 197 H HA 0.486 5.036 4.556 -0.009 0.000 0.262 197 H C -0.284 175.017 175.328 -0.045 0.000 1.178 197 H CA -0.460 55.573 56.048 -0.024 0.000 1.090 197 H CB 0.708 30.462 29.762 -0.014 0.000 1.657 197 H HN -0.094 nan 8.280 nan 0.000 0.601 198 E N 1.231 121.513 120.200 0.137 0.000 2.314 198 E HA 0.689 5.033 4.350 -0.010 0.000 0.272 198 E C -1.327 175.212 176.600 -0.102 0.000 0.884 198 E CA -1.064 55.329 56.400 -0.012 0.000 0.753 198 E CB 2.871 32.563 29.700 -0.013 0.000 1.213 198 E HN 0.387 nan 8.360 nan 0.000 0.432 199 A N 1.308 124.002 122.820 -0.209 0.000 2.527 199 A HA 0.737 5.051 4.320 -0.010 0.000 0.293 199 A C -0.780 176.555 177.584 -0.417 0.000 1.117 199 A CA -0.637 51.179 52.037 -0.367 0.000 0.723 199 A CB 1.930 20.587 19.000 -0.572 0.000 1.313 199 A HN 0.411 nan 8.150 nan 0.000 0.411 200 T N 1.577 115.861 114.554 -0.449 0.000 2.795 200 T HA 0.551 4.895 4.350 -0.010 0.000 0.282 200 T C -0.454 173.967 174.700 -0.465 0.000 0.980 200 T CA -0.023 61.845 62.100 -0.387 0.000 1.012 200 T CB 0.293 69.016 68.868 -0.243 0.000 0.936 200 T HN 0.403 nan 8.240 nan 0.000 0.457 201 L N 3.602 124.528 121.223 -0.495 0.000 2.282 201 L HA 0.595 4.929 4.340 -0.010 0.000 0.288 201 L C 0.367 177.118 176.870 -0.198 0.000 1.033 201 L CA -0.743 53.846 54.840 -0.418 0.000 0.807 201 L CB 1.308 42.949 42.059 -0.697 0.000 1.209 201 L HN 0.409 nan 8.230 nan 0.000 0.423 202 R N 2.763 123.282 120.500 0.032 0.000 2.393 202 R HA 0.421 4.755 4.340 -0.010 0.000 0.315 202 R C -1.271 175.149 176.300 0.199 0.000 0.952 202 R CA -0.427 55.690 56.100 0.029 0.000 0.842 202 R CB 1.563 31.703 30.300 -0.267 0.000 1.163 202 R HN 0.700 nan 8.270 nan 0.000 0.450 203 c N 6.692 125.456 118.600 0.274 0.000 2.285 203 c HA 0.535 5.099 4.570 -0.010 0.000 0.335 203 c C -0.908 173.145 174.090 -0.063 0.000 1.267 203 c CA -0.648 55.733 56.329 0.087 0.000 1.762 203 c CB -0.654 41.734 42.510 -0.204 0.000 2.365 203 c HN 0.878 nan 8.230 nan 0.000 0.527 204 W N 4.414 125.705 121.300 -0.015 0.000 2.496 204 W HA 0.619 5.273 4.660 -0.009 0.000 0.327 204 W C 0.036 176.637 176.519 0.136 0.000 1.086 204 W CA -0.350 57.038 57.345 0.071 0.000 1.222 204 W CB 1.311 30.703 29.460 -0.113 0.000 1.304 204 W HN 0.911 nan 8.180 nan 0.000 0.547 205 A N 4.184 127.293 122.820 0.481 0.000 2.381 205 A HA 0.886 5.201 4.320 -0.010 0.000 0.299 205 A C -1.556 176.414 177.584 0.644 0.000 1.049 205 A CA -0.632 51.663 52.037 0.430 0.000 0.715 205 A CB 0.782 19.890 19.000 0.180 0.000 1.222 205 A HN 0.679 nan 8.150 nan 0.000 0.428 206 L N 1.275 122.817 121.223 0.532 0.000 2.409 206 L HA 0.708 5.042 4.340 -0.010 0.000 0.262 206 L C 1.111 178.142 176.870 0.268 0.000 0.992 206 L CA -0.160 54.898 54.840 0.363 0.000 0.817 206 L CB 2.272 44.501 42.059 0.283 0.000 1.350 206 L HN 1.383 nan 8.230 nan 0.000 0.411 207 G N 1.635 110.485 108.800 0.083 0.000 2.153 207 G HA2 -0.302 3.653 3.960 -0.010 0.000 0.252 207 G HA3 -0.302 3.653 3.960 -0.010 0.000 0.252 207 G C -0.196 174.776 174.900 0.121 0.000 0.994 207 G CA 0.577 45.715 45.100 0.065 0.000 0.698 207 G HN 0.559 nan 8.290 nan 0.000 0.521 208 F N -1.143 118.869 119.950 0.104 0.000 2.378 208 F HA 0.845 5.368 4.527 -0.007 0.000 0.325 208 F C -0.165 175.822 175.800 0.312 0.000 1.097 208 F CA -2.483 55.540 58.000 0.039 0.000 1.079 208 F CB 1.026 39.822 39.000 -0.340 0.000 1.240 208 F HN 0.189 nan 8.300 nan 0.000 0.519 209 Y N 3.228 123.797 120.300 0.449 0.000 2.436 209 Y HA 0.468 5.013 4.550 -0.009 0.000 0.327 209 Y C -2.957 173.258 175.900 0.525 0.000 1.138 209 Y CA -2.390 55.997 58.100 0.478 0.000 1.042 209 Y CB 2.235 40.892 38.460 0.329 0.000 1.302 209 Y HN 0.530 nan 8.280 nan 0.000 0.439 210 P HA 0.276 nan 4.420 nan 0.000 0.302 210 P C -0.211 177.047 177.300 -0.071 0.000 1.307 210 P CA 0.325 63.011 63.100 -0.690 0.000 0.754 210 P CB 1.121 32.436 31.700 -0.642 0.000 1.298 211 A N -1.212 121.348 122.820 -0.433 0.000 2.016 211 A HA -0.061 4.253 4.320 -0.010 0.000 0.217 211 A C 1.129 178.701 177.584 -0.020 0.000 1.162 211 A CA 0.837 52.607 52.037 -0.445 0.000 0.662 211 A CB -1.178 17.093 19.000 -1.214 0.000 0.812 211 A HN 0.549 nan 8.150 nan 0.000 0.450 212 E N 0.266 120.399 120.200 -0.111 0.000 2.729 212 E HA 0.245 4.589 4.350 -0.010 0.000 0.246 212 E C -0.589 175.981 176.600 -0.050 0.000 0.984 212 E CA 0.622 56.967 56.400 -0.092 0.000 0.951 212 E CB -0.286 29.326 29.700 -0.148 0.000 0.914 212 E HN 0.429 nan 8.360 nan 0.000 0.509 213 I N 3.219 123.742 120.570 -0.078 0.000 2.918 213 I HA 0.322 4.486 4.170 -0.010 0.000 0.301 213 I C -1.201 174.842 176.117 -0.124 0.000 1.312 213 I CA -0.483 60.729 61.300 -0.147 0.000 1.007 213 I CB 2.297 40.034 38.000 -0.437 0.000 1.281 213 I HN 0.384 nan 8.210 nan 0.000 0.440 214 T N 6.618 121.101 114.554 -0.119 0.000 2.824 214 T HA 0.652 4.997 4.350 -0.010 0.000 0.282 214 T C -1.130 173.515 174.700 -0.091 0.000 0.993 214 T CA -0.384 61.664 62.100 -0.087 0.000 0.967 214 T CB 1.518 70.347 68.868 -0.064 0.000 0.960 214 T HN 0.264 nan 8.240 nan 0.000 0.441 215 L N 4.024 125.200 121.223 -0.078 0.000 2.446 215 L HA 0.636 4.970 4.340 -0.010 0.000 0.268 215 L C -0.288 176.543 176.870 -0.065 0.000 0.975 215 L CA -0.087 54.696 54.840 -0.095 0.000 0.848 215 L CB 1.780 43.783 42.059 -0.093 0.000 1.225 215 L HN 0.910 nan 8.230 nan 0.000 0.410 216 T N -0.858 113.650 114.554 -0.077 0.000 2.916 216 T HA 0.583 4.928 4.350 -0.010 0.000 0.305 216 T C -1.112 173.569 174.700 -0.031 0.000 1.119 216 T CA -0.675 61.432 62.100 0.012 0.000 1.008 216 T CB 1.068 69.975 68.868 0.066 0.000 1.129 216 T HN 0.349 nan 8.240 nan 0.000 0.480 217 W N 1.252 122.634 121.300 0.136 0.000 2.469 217 W HA 0.569 5.222 4.660 -0.011 0.000 0.320 217 W C 0.229 176.850 176.519 0.170 0.000 1.086 217 W CA -0.540 56.902 57.345 0.162 0.000 1.211 217 W CB 1.683 31.250 29.460 0.178 0.000 1.298 217 W HN 0.627 nan 8.180 nan 0.000 0.525 218 Q N 2.676 122.760 119.800 0.473 0.000 2.342 218 Q HA 0.456 4.790 4.340 -0.010 0.000 0.267 218 Q C -0.524 175.540 176.000 0.106 0.000 1.038 218 Q CA -1.271 54.693 55.803 0.268 0.000 0.832 218 Q CB 2.728 31.619 28.738 0.255 0.000 1.323 218 Q HN 0.401 nan 8.270 nan 0.000 0.448 219 R N 2.171 122.573 120.500 -0.163 0.000 2.295 219 R HA 0.160 4.494 4.340 -0.010 0.000 0.324 219 R C -1.048 175.124 176.300 -0.213 0.000 0.968 219 R CA -0.206 55.586 56.100 -0.514 0.000 0.837 219 R CB 0.641 30.409 30.300 -0.886 0.000 1.133 219 R HN 0.622 nan 8.270 nan 0.000 0.450 220 D N 3.856 124.166 120.400 -0.151 0.000 2.689 220 D HA -0.186 4.448 4.640 -0.010 0.000 0.237 220 D C 0.892 177.178 176.300 -0.023 0.000 1.148 220 D CA 1.776 55.740 54.000 -0.060 0.000 0.656 220 D CB -1.212 39.551 40.800 -0.063 0.000 1.050 220 D HN 1.079 nan 8.370 nan 0.000 0.426 221 G N -0.481 108.326 108.800 0.013 0.000 2.270 221 G HA2 -0.396 3.558 3.960 -0.010 0.000 0.268 221 G HA3 -0.396 3.558 3.960 -0.010 0.000 0.268 221 G C 0.211 175.117 174.900 0.010 0.000 0.982 221 G CA 0.939 46.056 45.100 0.029 0.000 0.628 221 G HN 0.519 nan 8.290 nan 0.000 0.544 222 E N 1.337 121.534 120.200 -0.005 0.000 2.197 222 E HA 0.396 4.740 4.350 -0.010 0.000 0.281 222 E C -0.284 176.328 176.600 0.021 0.000 0.995 222 E CA -0.621 55.777 56.400 -0.004 0.000 0.808 222 E CB 0.846 30.538 29.700 -0.013 0.000 1.093 222 E HN 0.276 nan 8.360 nan 0.000 0.394 223 D N 2.754 123.171 120.400 0.027 0.000 2.458 223 D HA -0.051 4.584 4.640 -0.010 0.000 0.243 223 D C 0.011 176.357 176.300 0.076 0.000 1.146 223 D CA 0.446 54.482 54.000 0.061 0.000 0.877 223 D CB 0.863 41.685 40.800 0.037 0.000 1.176 223 D HN 0.292 nan 8.370 nan 0.000 0.461 224 Q N 1.794 121.673 119.800 0.132 0.000 2.399 224 Q HA 0.019 4.353 4.340 -0.010 0.000 0.307 224 Q C 1.583 177.657 176.000 0.123 0.000 0.933 224 Q CA -0.078 55.806 55.803 0.135 0.000 0.995 224 Q CB 0.129 28.991 28.738 0.207 0.000 1.191 224 Q HN 0.618 nan 8.270 nan 0.000 0.426 225 T N -2.196 112.411 114.554 0.088 0.000 2.607 225 T HA -0.300 4.044 4.350 -0.010 0.000 0.267 225 T C 1.730 176.466 174.700 0.061 0.000 1.049 225 T CA 1.507 63.650 62.100 0.071 0.000 1.162 225 T CB 0.030 68.924 68.868 0.044 0.000 0.863 225 T HN 0.159 nan 8.240 nan 0.000 0.424 226 Q N 1.522 121.350 119.800 0.047 0.000 2.291 226 Q HA -0.081 4.254 4.340 -0.010 0.000 0.206 226 Q C 1.594 177.619 176.000 0.042 0.000 0.976 226 Q CA 1.653 57.478 55.803 0.037 0.000 0.875 226 Q CB -0.501 28.253 28.738 0.027 0.000 0.927 226 Q HN 0.686 nan 8.270 nan 0.000 0.450 227 D N -1.081 119.353 120.400 0.057 0.000 2.369 227 D HA 0.050 4.684 4.640 -0.010 0.000 0.211 227 D C -0.372 175.965 176.300 0.061 0.000 1.077 227 D CA 0.206 54.237 54.000 0.052 0.000 0.842 227 D CB 0.505 41.339 40.800 0.057 0.000 0.947 227 D HN 0.094 nan 8.370 nan 0.000 0.509 228 T N 1.235 115.848 114.554 0.097 0.000 2.780 228 T HA 0.095 4.439 4.350 -0.010 0.000 0.294 228 T C 0.227 174.995 174.700 0.112 0.000 0.949 228 T CA -0.206 61.976 62.100 0.138 0.000 1.074 228 T CB 2.059 71.056 68.868 0.215 0.000 0.910 228 T HN -0.062 nan 8.240 nan 0.000 0.501 229 E N 3.511 123.794 120.200 0.138 0.000 2.052 229 E HA 0.273 4.617 4.350 -0.010 0.000 0.283 229 E C -0.913 175.775 176.600 0.147 0.000 1.071 229 E CA -0.767 55.720 56.400 0.146 0.000 0.851 229 E CB 0.188 30.017 29.700 0.214 0.000 1.066 229 E HN 0.364 nan 8.360 nan 0.000 0.396 230 L N 3.563 124.782 121.223 -0.007 0.000 2.313 230 L HA 0.457 4.791 4.340 -0.010 0.000 0.283 230 L C -0.218 176.446 176.870 -0.344 0.000 1.013 230 L CA -1.179 53.580 54.840 -0.135 0.000 0.816 230 L CB 0.684 42.712 42.059 -0.051 0.000 1.236 230 L HN 0.106 nan 8.230 nan 0.000 0.419 231 V N -0.322 119.162 119.914 -0.716 0.000 2.953 231 V HA 0.440 4.554 4.120 -0.010 0.000 0.304 231 V C 0.551 176.422 176.094 -0.373 0.000 1.073 231 V CA -0.702 61.191 62.300 -0.677 0.000 1.064 231 V CB 0.924 32.108 31.823 -1.066 0.000 1.047 231 V HN 0.992 nan 8.190 nan 0.000 0.478 232 E N 1.545 121.598 120.200 -0.246 0.000 2.415 232 E HA 0.079 4.423 4.350 -0.010 0.000 0.263 232 E C -0.030 176.517 176.600 -0.088 0.000 0.995 232 E CA -0.165 56.156 56.400 -0.132 0.000 0.915 232 E CB 0.513 30.158 29.700 -0.091 0.000 0.951 232 E HN 0.906 nan 8.360 nan 0.000 0.449 233 T N 5.398 119.944 114.554 -0.014 0.000 2.923 233 T HA -0.033 4.311 4.350 -0.010 0.000 0.304 233 T C 0.262 175.035 174.700 0.122 0.000 1.044 233 T CA 0.508 62.667 62.100 0.098 0.000 1.141 233 T CB 0.074 69.013 68.868 0.118 0.000 1.023 233 T HN 0.474 nan 8.240 nan 0.000 0.533 234 R N 2.802 123.409 120.500 0.179 0.000 2.698 234 R HA 0.591 4.925 4.340 -0.010 0.000 0.275 234 R C -3.404 172.976 176.300 0.134 0.000 1.001 234 R CA -2.362 53.824 56.100 0.143 0.000 0.896 234 R CB 1.807 32.144 30.300 0.062 0.000 1.218 234 R HN 0.294 nan 8.270 nan 0.000 0.462 235 P HA 0.186 nan 4.420 nan 0.000 0.286 235 P C -0.258 176.897 177.300 -0.242 0.000 1.261 235 P CA -0.393 62.484 63.100 -0.372 0.000 0.821 235 P CB 1.979 33.462 31.700 -0.362 0.000 1.013 236 A N 2.195 124.831 122.820 -0.306 0.000 2.030 236 A HA 0.386 4.700 4.320 -0.010 0.000 0.215 236 A C 1.563 179.070 177.584 -0.129 0.000 1.164 236 A CA 1.309 53.252 52.037 -0.157 0.000 0.697 236 A CB -1.163 17.753 19.000 -0.140 0.000 0.827 236 A HN 0.699 nan 8.150 nan 0.000 0.457 237 G N -0.075 108.620 108.800 -0.175 0.000 2.184 237 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.206 237 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.206 237 G C 0.052 174.889 174.900 -0.105 0.000 0.995 237 G CA 0.657 45.684 45.100 -0.121 0.000 0.651 237 G HN 0.787 nan 8.290 nan 0.000 0.511 238 D N -0.491 119.837 120.400 -0.119 0.000 2.538 238 D HA 0.356 4.990 4.640 -0.010 0.000 0.231 238 D C 1.237 177.489 176.300 -0.081 0.000 1.229 238 D CA 0.361 54.312 54.000 -0.081 0.000 0.828 238 D CB -0.081 40.684 40.800 -0.059 0.000 1.035 238 D HN 1.063 nan 8.370 nan 0.000 0.495 239 R N -2.244 118.186 120.500 -0.116 0.000 2.998 239 R HA -0.172 4.162 4.340 -0.010 0.000 0.389 239 R C -0.635 175.625 176.300 -0.066 0.000 0.394 239 R CA 1.268 57.333 56.100 -0.058 0.000 1.436 239 R CB -2.460 27.817 30.300 -0.038 0.000 1.864 239 R HN 0.102 nan 8.270 nan 0.000 0.282 240 T N 0.791 115.256 114.554 -0.147 0.000 2.828 240 T HA 0.630 4.974 4.350 -0.010 0.000 0.290 240 T C -0.430 173.943 174.700 -0.545 0.000 1.019 240 T CA 0.428 62.446 62.100 -0.136 0.000 1.031 240 T CB 0.404 69.228 68.868 -0.075 0.000 1.001 240 T HN 0.180 nan 8.240 nan 0.000 0.531 241 F N 0.322 120.008 119.950 -0.440 0.000 2.611 241 F HA 0.522 5.044 4.527 -0.009 0.000 0.324 241 F C 0.331 175.580 175.800 -0.917 0.000 1.061 241 F CA -0.921 56.688 58.000 -0.652 0.000 0.954 241 F CB 1.975 40.538 39.000 -0.728 0.000 1.301 241 F HN 0.375 nan 8.300 nan 0.000 0.482 242 Q N 1.194 120.850 119.800 -0.240 0.000 2.423 242 Q HA 0.658 4.993 4.340 -0.010 0.000 0.278 242 Q C -1.477 174.713 176.000 0.316 0.000 1.097 242 Q CA -1.329 54.535 55.803 0.102 0.000 0.809 242 Q CB 3.811 32.673 28.738 0.207 0.000 1.391 242 Q HN 0.520 nan 8.270 nan 0.000 0.428 243 K N 1.359 122.031 120.400 0.453 0.000 2.568 243 K HA 0.489 4.803 4.320 -0.010 0.000 0.273 243 K C -1.993 174.700 176.600 0.154 0.000 0.951 243 K CA -0.612 55.812 56.287 0.228 0.000 0.854 243 K CB 2.029 34.696 32.500 0.278 0.000 1.424 243 K HN 0.776 nan 8.250 nan 0.000 0.427 244 W N 0.988 122.208 121.300 -0.133 0.000 3.107 244 W HA 0.812 5.466 4.660 -0.011 0.000 0.331 244 W C -1.913 174.491 176.519 -0.192 0.000 1.204 244 W CA -1.090 56.045 57.345 -0.349 0.000 1.184 244 W CB 1.389 30.260 29.460 -0.982 0.000 1.421 244 W HN 0.669 nan 8.180 nan 0.000 0.544 245 A N 1.650 124.684 122.820 0.357 0.000 2.356 245 A HA 0.868 5.183 4.320 -0.010 0.000 0.310 245 A C -1.264 176.683 177.584 0.606 0.000 1.075 245 A CA -0.556 51.725 52.037 0.407 0.000 0.746 245 A CB 1.255 20.389 19.000 0.224 0.000 1.221 245 A HN 1.236 nan 8.150 nan 0.000 0.443 246 A N 1.234 124.358 122.820 0.506 0.000 2.401 246 A HA 0.844 5.158 4.320 -0.010 0.000 0.310 246 A C -1.143 176.428 177.584 -0.021 0.000 1.075 246 A CA -0.669 51.487 52.037 0.199 0.000 0.746 246 A CB 1.720 20.732 19.000 0.021 0.000 1.277 246 A HN 1.932 nan 8.150 nan 0.000 0.425 247 V N 2.220 121.907 119.914 -0.379 0.000 2.841 247 V HA 0.565 4.679 4.120 -0.010 0.000 0.310 247 V C -0.994 174.822 176.094 -0.464 0.000 1.090 247 V CA -0.484 61.545 62.300 -0.452 0.000 0.930 247 V CB 2.199 33.582 31.823 -0.734 0.000 1.014 247 V HN 0.803 nan 8.190 nan 0.000 0.425 248 V N 6.951 126.673 119.914 -0.320 0.000 2.406 248 V HA 0.511 4.625 4.120 -0.010 0.000 0.272 248 V C 0.066 175.943 176.094 -0.361 0.000 1.043 248 V CA -0.077 62.040 62.300 -0.305 0.000 0.915 248 V CB 1.336 33.050 31.823 -0.182 0.000 0.988 248 V HN 0.837 nan 8.190 nan 0.000 0.466 249 V N 3.995 123.641 119.914 -0.447 0.000 2.864 249 V HA 0.765 4.879 4.120 -0.010 0.000 0.314 249 V C -2.800 173.157 176.094 -0.229 0.000 1.073 249 V CA -2.976 59.037 62.300 -0.480 0.000 0.956 249 V CB 2.007 33.277 31.823 -0.922 0.000 1.023 249 V HN 0.648 nan 8.190 nan 0.000 0.435 250 P HA 0.214 nan 4.420 nan 0.000 0.271 250 P C 0.045 177.333 177.300 -0.020 0.000 1.216 250 P CA 0.261 63.328 63.100 -0.055 0.000 0.771 250 P CB 0.582 32.272 31.700 -0.016 0.000 0.864 251 S N 2.488 118.196 115.700 0.013 0.000 2.626 251 S HA 0.214 4.679 4.470 -0.010 0.000 0.303 251 S C 1.596 176.233 174.600 0.062 0.000 1.256 251 S CA 1.497 59.727 58.200 0.051 0.000 1.069 251 S CB -1.040 62.207 63.200 0.080 0.000 0.807 251 S HN 0.907 nan 8.310 nan 0.000 0.500 252 G N 3.592 112.440 108.800 0.080 0.000 2.153 252 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.252 252 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.252 252 G C 0.204 175.161 174.900 0.095 0.000 0.994 252 G CA 0.544 45.697 45.100 0.087 0.000 0.698 252 G HN 0.735 nan 8.290 nan 0.000 0.521 253 E N -0.806 119.456 120.200 0.104 0.000 2.603 253 E HA 0.232 4.576 4.350 -0.010 0.000 0.211 253 E C 1.594 178.344 176.600 0.249 0.000 0.995 253 E CA -0.058 56.438 56.400 0.161 0.000 0.990 253 E CB 0.257 30.061 29.700 0.174 0.000 1.036 253 E HN 0.526 nan 8.360 nan 0.000 0.475 254 E N 0.602 120.915 120.200 0.188 0.000 2.204 254 E HA -0.159 4.185 4.350 -0.010 0.000 0.195 254 E C 1.530 178.319 176.600 0.314 0.000 0.990 254 E CA 0.864 57.386 56.400 0.204 0.000 0.821 254 E CB 0.182 30.028 29.700 0.242 0.000 0.750 254 E HN 0.070 nan 8.360 nan 0.000 0.477 255 Q N -0.206 119.750 119.800 0.260 0.000 2.451 255 Q HA 0.082 4.416 4.340 -0.010 0.000 0.206 255 Q C 1.372 177.493 176.000 0.201 0.000 0.947 255 Q CA 0.404 56.337 55.803 0.216 0.000 0.937 255 Q CB 0.273 29.095 28.738 0.140 0.000 1.025 255 Q HN 0.248 nan 8.270 nan 0.000 0.511 256 R N -0.599 120.041 120.500 0.232 0.000 2.276 256 R HA 0.023 4.357 4.340 -0.010 0.000 0.203 256 R C -0.158 176.154 176.300 0.019 0.000 1.017 256 R CA 0.315 56.474 56.100 0.099 0.000 1.010 256 R CB 0.310 30.629 30.300 0.033 0.000 0.900 256 R HN 0.153 nan 8.270 nan 0.000 0.469 257 Y N -0.523 119.868 120.300 0.151 0.000 2.341 257 Y HA 0.249 4.795 4.550 -0.005 0.000 0.337 257 Y C 0.306 176.451 175.900 0.407 0.000 1.014 257 Y CA -0.371 57.874 58.100 0.241 0.000 1.111 257 Y CB 2.119 40.621 38.460 0.070 0.000 1.194 257 Y HN -0.320 nan 8.280 nan 0.000 0.462 258 T N 3.070 117.963 114.554 0.565 0.000 2.881 258 T HA 0.318 4.662 4.350 -0.010 0.000 0.290 258 T C -1.366 173.254 174.700 -0.133 0.000 1.000 258 T CA -0.478 61.759 62.100 0.229 0.000 0.978 258 T CB 0.394 69.305 68.868 0.072 0.000 0.997 258 T HN 0.813 nan 8.240 nan 0.000 0.443 259 c N 7.160 125.384 118.600 -0.627 0.000 2.265 259 c HA 0.579 5.143 4.570 -0.010 0.000 0.332 259 c C -0.222 173.394 174.090 -0.791 0.000 1.248 259 c CA -0.550 55.133 56.329 -1.077 0.000 1.727 259 c CB -1.283 40.431 42.510 -1.325 0.000 2.348 259 c HN 0.867 nan 8.230 nan 0.000 0.519 260 H N 4.659 123.552 119.070 -0.295 0.000 2.459 260 H HA 0.496 5.050 4.556 -0.003 0.000 0.332 260 H C -0.587 174.644 175.328 -0.161 0.000 1.094 260 H CA -0.295 55.654 56.048 -0.166 0.000 1.224 260 H CB 1.606 31.309 29.762 -0.098 0.000 1.449 260 H HN 0.503 nan 8.280 nan 0.000 0.484 261 V N 3.886 123.786 119.914 -0.024 0.000 2.409 261 V HA 0.232 4.346 4.120 -0.010 0.000 0.291 261 V C -0.112 175.969 176.094 -0.022 0.000 1.020 261 V CA -0.883 61.384 62.300 -0.055 0.000 0.848 261 V CB 1.761 33.541 31.823 -0.072 0.000 0.990 261 V HN 0.699 nan 8.190 nan 0.000 0.430 262 Q N 4.049 123.827 119.800 -0.037 0.000 2.322 262 Q HA 0.555 4.889 4.340 -0.010 0.000 0.265 262 Q C -1.058 174.934 176.000 -0.013 0.000 0.985 262 Q CA -0.486 55.301 55.803 -0.025 0.000 0.849 262 Q CB 2.499 31.212 28.738 -0.042 0.000 1.274 262 Q HN 0.837 nan 8.270 nan 0.000 0.449 263 H N 1.795 120.804 119.070 -0.102 0.000 2.954 263 H HA 0.055 4.605 4.556 -0.010 0.000 0.361 263 H C 0.143 175.443 175.328 -0.046 0.000 1.122 263 H CA -0.194 55.788 56.048 -0.110 0.000 1.217 263 H CB 1.985 31.656 29.762 -0.152 0.000 1.776 263 H HN 0.896 nan 8.280 nan 0.000 0.533 264 E N 2.648 122.516 120.200 -0.553 0.000 2.169 264 E HA -0.157 4.188 4.350 -0.010 0.000 0.202 264 E C 1.305 177.871 176.600 -0.056 0.000 1.016 264 E CA 1.661 57.879 56.400 -0.303 0.000 0.817 264 E CB -0.188 29.308 29.700 -0.339 0.000 0.736 264 E HN 0.817 nan 8.360 nan 0.000 0.462 265 G N 0.310 109.223 108.800 0.187 0.000 2.920 265 G HA2 0.068 4.022 3.960 -0.010 0.000 0.208 265 G HA3 0.068 4.022 3.960 -0.010 0.000 0.208 265 G C 0.490 175.514 174.900 0.208 0.000 1.159 265 G CA -0.245 45.028 45.100 0.288 0.000 0.784 265 G HN 0.055 nan 8.290 nan 0.000 0.535 266 L N 1.472 122.801 121.223 0.176 0.000 2.264 266 L HA 0.275 4.609 4.340 -0.010 0.000 0.289 266 L C -0.741 176.167 176.870 0.064 0.000 1.044 266 L CA -1.873 53.031 54.840 0.106 0.000 0.807 266 L CB 1.885 43.998 42.059 0.090 0.000 1.192 266 L HN -0.061 nan 8.230 nan 0.000 0.425 267 P HA -0.155 nan 4.420 nan 0.000 0.216 267 P C 0.086 177.402 177.300 0.028 0.000 1.157 267 P CA 1.435 64.558 63.100 0.037 0.000 0.880 267 P CB 0.387 32.109 31.700 0.036 0.000 0.791 268 K N -1.292 119.125 120.400 0.029 0.000 2.477 268 K HA 0.477 4.791 4.320 -0.010 0.000 0.255 268 K C -2.776 173.840 176.600 0.026 0.000 0.952 268 K CA -2.501 53.800 56.287 0.023 0.000 0.826 268 K CB 1.942 34.455 32.500 0.021 0.000 1.331 268 K HN -0.245 nan 8.250 nan 0.000 0.437 269 P HA 0.017 nan 4.420 nan 0.000 0.266 269 P C -1.132 176.189 177.300 0.036 0.000 1.195 269 P CA 0.081 63.198 63.100 0.027 0.000 0.768 269 P CB 0.362 32.077 31.700 0.024 0.000 0.838 270 L N 1.986 123.227 121.223 0.029 0.000 2.325 270 L HA 0.491 4.825 4.340 -0.010 0.000 0.279 270 L C 0.638 177.512 176.870 0.007 0.000 1.054 270 L CA -0.199 54.652 54.840 0.017 0.000 0.804 270 L CB 1.052 43.112 42.059 0.002 0.000 1.200 270 L HN 0.229 nan 8.230 nan 0.000 0.436 271 T N 3.327 117.874 114.554 -0.010 0.000 2.792 271 T HA 0.673 5.017 4.350 -0.010 0.000 0.280 271 T C -0.595 174.040 174.700 -0.107 0.000 0.990 271 T CA -0.341 61.694 62.100 -0.107 0.000 0.960 271 T CB 1.213 70.077 68.868 -0.007 0.000 0.939 271 T HN 0.171 nan 8.240 nan 0.000 0.439 272 L N 3.229 124.342 121.223 -0.183 0.000 2.362 272 L HA 0.678 5.012 4.340 -0.010 0.000 0.271 272 L C 0.047 176.902 176.870 -0.025 0.000 1.002 272 L CA -0.541 54.248 54.840 -0.083 0.000 0.818 272 L CB 1.980 43.991 42.059 -0.080 0.000 1.298 272 L HN 0.480 nan 8.230 nan 0.000 0.420 273 R N 0.575 121.130 120.500 0.093 0.000 2.892 273 R HA 0.363 4.697 4.340 -0.010 0.000 0.265 273 R C -1.606 174.875 176.300 0.302 0.000 1.025 273 R CA -0.725 55.507 56.100 0.220 0.000 0.982 273 R CB 1.395 31.786 30.300 0.152 0.000 1.185 273 R HN 0.539 nan 8.270 nan 0.000 0.484 274 W N 2.060 123.479 121.300 0.197 0.000 2.251 274 W HA 0.081 4.734 4.660 -0.011 0.000 0.327 274 W C -0.655 175.905 176.519 0.068 0.000 1.361 274 W CA -0.034 57.392 57.345 0.135 0.000 1.234 274 W CB 0.592 30.122 29.460 0.116 0.000 1.212 274 W HN 0.429 nan 8.180 nan 0.000 0.557 275 E N 8.012 127.879 120.200 -0.555 0.000 2.183 275 E HA 0.196 4.540 4.350 -0.010 0.000 0.250 275 E C -1.683 174.291 176.600 -1.043 0.000 0.901 275 E CA -1.685 54.357 56.400 -0.597 0.000 0.741 275 E CB 0.530 30.077 29.700 -0.255 0.000 1.182 275 E HN 0.259 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.287 63.100 -1.355 0.000 0.800 276 P CB 0.000 31.057 31.700 -1.072 0.000 0.726