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 1eoh_1_E DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE AAYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.096 177.300 -0.341 0.000 1.155 1 P CA 0.000 62.688 63.100 -0.686 0.000 0.800 1 P CB 0.000 31.333 31.700 -0.612 0.000 0.726 2 P HA 0.287 nan 4.420 nan 0.000 0.274 2 P C -1.242 175.838 177.300 -0.367 0.000 1.237 2 P CA -0.102 62.793 63.100 -0.343 0.000 0.793 2 P CB 0.535 32.140 31.700 -0.158 0.000 0.977 3 Y N -0.547 119.729 120.300 -0.040 0.000 2.387 3 Y HA 0.498 5.048 4.550 0.000 0.000 0.330 3 Y C 0.801 176.608 175.900 -0.154 0.000 1.133 3 Y CA -0.273 57.727 58.100 -0.168 0.000 1.152 3 Y CB 1.604 40.086 38.460 0.037 0.000 1.215 3 Y HN 0.213 nan 8.280 nan 0.000 0.466 4 T N 2.359 116.760 114.554 -0.254 0.000 3.109 4 T HA 0.364 4.714 4.350 0.000 0.000 0.311 4 T C -1.417 173.165 174.700 -0.197 0.000 1.011 4 T CA -0.680 61.353 62.100 -0.111 0.000 1.026 4 T CB 1.093 69.899 68.868 -0.104 0.000 1.047 4 T HN 0.532 nan 8.240 nan 0.000 0.448 5 V N 4.143 124.122 119.914 0.109 0.000 2.370 5 V HA 0.747 4.867 4.120 0.000 0.000 0.283 5 V C -0.678 175.508 176.094 0.154 0.000 1.023 5 V CA -0.384 62.037 62.300 0.203 0.000 0.857 5 V CB 1.008 32.971 31.823 0.233 0.000 0.985 5 V HN 0.659 nan 8.190 nan 0.000 0.443 6 V N 8.585 128.567 119.914 0.112 0.000 2.333 6 V HA 0.595 4.715 4.120 0.000 0.000 0.274 6 V C -0.453 175.695 176.094 0.090 0.000 1.028 6 V CA -0.226 62.116 62.300 0.071 0.000 0.851 6 V CB 0.541 32.388 31.823 0.040 0.000 1.000 6 V HN 0.960 nan 8.190 nan 0.000 0.456 7 Y N 4.427 124.630 120.300 -0.161 0.000 2.750 7 Y HA 0.596 5.146 4.550 0.000 0.000 0.335 7 Y C -0.841 174.875 175.900 -0.308 0.000 1.252 7 Y CA -1.845 56.081 58.100 -0.291 0.000 1.064 7 Y CB 1.342 39.754 38.460 -0.081 0.000 1.321 7 Y HN 0.458 nan 8.280 nan 0.000 0.451 8 F N 3.841 123.382 119.950 -0.681 0.000 2.440 8 F HA 0.339 4.866 4.527 0.000 0.000 0.323 8 F C -1.609 174.056 175.800 -0.226 0.000 1.192 8 F CA -1.754 55.950 58.000 -0.493 0.000 1.252 8 F CB 0.086 38.687 39.000 -0.665 0.000 1.214 8 F HN 0.188 nan 8.300 nan 0.000 0.578 9 P HA 0.100 nan 4.420 nan 0.000 0.225 9 P C -0.863 176.489 177.300 0.086 0.000 1.768 9 P CA 0.367 63.524 63.100 0.095 0.000 0.943 9 P CB -0.273 31.469 31.700 0.071 0.000 1.936 10 V N -1.674 118.319 119.914 0.132 0.000 3.181 10 V HA 0.478 4.598 4.120 0.000 0.000 0.308 10 V C 1.234 177.495 176.094 0.278 0.000 1.214 10 V CA -1.163 61.222 62.300 0.142 0.000 1.053 10 V CB 2.424 34.310 31.823 0.105 0.000 1.069 10 V HN -0.085 nan 8.190 nan 0.000 0.441 11 R N 1.224 121.841 120.500 0.196 0.000 2.052 11 R HA 0.320 4.660 4.340 0.000 0.000 0.226 11 R C 1.763 178.230 176.300 0.278 0.000 1.145 11 R CA 1.256 57.474 56.100 0.197 0.000 0.952 11 R CB -0.865 29.476 30.300 0.068 0.000 0.847 11 R HN 1.400 nan 8.270 nan 0.000 0.431 12 G N 1.450 110.417 108.800 0.278 0.000 2.684 12 G HA2 -0.418 3.542 3.960 0.000 0.000 0.342 12 G HA3 -0.418 3.542 3.960 0.000 0.000 0.342 12 G C 0.545 175.539 174.900 0.157 0.000 1.316 12 G CA 1.008 46.295 45.100 0.311 0.000 0.994 12 G HN 0.403 nan 8.290 nan 0.000 0.541 13 R N -0.783 119.767 120.500 0.084 0.000 2.328 13 R HA 0.222 4.562 4.340 0.000 0.000 0.200 13 R C 1.762 177.888 176.300 -0.290 0.000 0.983 13 R CA 0.641 56.686 56.100 -0.091 0.000 1.062 13 R CB -0.341 29.930 30.300 -0.048 0.000 0.956 13 R HN 0.376 nan 8.270 nan 0.000 0.479 14 C N -1.059 118.010 119.300 -0.386 0.000 3.070 14 C HA 0.302 4.762 4.460 0.000 0.000 0.280 14 C C 2.388 177.293 174.990 -0.141 0.000 1.264 14 C CA -0.196 58.601 59.018 -0.368 0.000 1.690 14 C CB 0.172 27.604 27.740 -0.514 0.000 2.049 14 C HN 0.551 nan 8.230 nan 0.000 0.636 15 A N 1.117 123.932 122.820 -0.008 0.000 1.902 15 A HA 0.033 4.353 4.320 0.000 0.000 0.217 15 A C 2.323 179.948 177.584 0.068 0.000 1.181 15 A CA 2.128 54.244 52.037 0.132 0.000 0.623 15 A CB -0.729 18.386 19.000 0.192 0.000 0.818 15 A HN 0.538 nan 8.150 nan 0.000 0.443 16 A N 0.285 123.101 122.820 -0.006 0.000 1.873 16 A HA 0.045 4.365 4.320 0.000 0.000 0.215 16 A C 2.109 179.582 177.584 -0.184 0.000 1.186 16 A CA 1.626 53.649 52.037 -0.023 0.000 0.616 16 A CB -0.825 18.183 19.000 0.013 0.000 0.823 16 A HN 1.085 nan 8.150 nan 0.000 0.442 17 L N -1.695 119.362 121.223 -0.275 0.000 2.265 17 L HA -0.002 4.338 4.340 0.000 0.000 0.215 17 L C 2.043 178.521 176.870 -0.653 0.000 1.117 17 L CA 1.934 56.495 54.840 -0.464 0.000 0.782 17 L CB -0.604 41.137 42.059 -0.529 0.000 0.914 17 L HN 0.199 nan 8.230 nan 0.000 0.441 18 R N -0.487 119.671 120.500 -0.570 0.000 2.093 18 R HA 0.133 4.474 4.340 0.000 0.000 0.224 18 R C 2.227 177.973 176.300 -0.924 0.000 1.101 18 R CA 1.547 57.139 56.100 -0.846 0.000 0.979 18 R CB -0.358 29.780 30.300 -0.270 0.000 0.877 18 R HN 0.416 nan 8.270 nan 0.000 0.441 19 M N 0.462 119.748 119.600 -0.525 0.000 2.229 19 M HA -0.113 4.367 4.480 0.000 0.000 0.264 19 M C 2.298 178.141 176.300 -0.761 0.000 1.063 19 M CA 1.310 56.337 55.300 -0.455 0.000 1.114 19 M CB -0.187 32.377 32.600 -0.058 0.000 1.387 19 M HN 0.226 nan 8.290 nan 0.000 0.420 20 L N 0.673 121.261 121.223 -1.059 0.000 2.005 20 L HA -0.197 4.143 4.340 0.000 0.000 0.207 20 L C 2.225 178.599 176.870 -0.827 0.000 1.072 20 L CA 1.375 55.308 54.840 -1.512 0.000 0.744 20 L CB -0.211 41.199 42.059 -1.082 0.000 0.895 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 L N -0.020 120.759 121.223 -0.740 0.000 2.042 21 L HA -0.230 4.110 4.340 0.000 0.000 0.210 21 L C 2.850 179.583 176.870 -0.228 0.000 1.076 21 L CA 1.293 55.820 54.840 -0.522 0.000 0.749 21 L CB -0.810 40.773 42.059 -0.793 0.000 0.893 21 L HN 0.416 nan 8.230 nan 0.000 0.432 22 A N -0.139 122.500 122.820 -0.303 0.000 1.855 22 A HA -0.291 4.029 4.320 0.000 0.000 0.215 22 A C 1.980 179.513 177.584 -0.084 0.000 1.191 22 A CA 2.075 54.055 52.037 -0.095 0.000 0.613 22 A CB -0.754 18.012 19.000 -0.390 0.000 0.829 22 A HN 0.431 nan 8.150 nan 0.000 0.442 23 D N -0.941 119.362 120.400 -0.161 0.000 2.182 23 D HA -0.128 4.513 4.640 0.000 0.000 0.201 23 D C 1.559 177.852 176.300 -0.012 0.000 0.986 23 D CA 1.015 54.993 54.000 -0.037 0.000 0.847 23 D CB 0.001 40.828 40.800 0.046 0.000 0.942 23 D HN 0.296 nan 8.370 nan 0.000 0.467 24 Q N -0.348 119.409 119.800 -0.072 0.000 2.282 24 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 24 Q C 1.073 177.083 176.000 0.017 0.000 0.915 24 Q CA 0.568 56.358 55.803 -0.021 0.000 0.949 24 Q CB 0.201 28.902 28.738 -0.062 0.000 1.035 24 Q HN 0.381 nan 8.270 nan 0.000 0.484 25 G N 1.658 110.474 108.800 0.027 0.000 2.341 25 G HA2 -0.249 3.711 3.960 0.000 0.000 0.292 25 G HA3 -0.249 3.711 3.960 0.000 0.000 0.292 25 G C -0.016 174.936 174.900 0.087 0.000 1.021 25 G CA 0.275 45.407 45.100 0.053 0.000 0.905 25 G HN 0.202 nan 8.290 nan 0.000 0.508 26 Q N -0.304 119.572 119.800 0.127 0.000 2.226 26 Q HA 0.647 4.987 4.340 0.000 0.000 0.256 26 Q C 0.042 176.233 176.000 0.318 0.000 0.962 26 Q CA -0.376 55.563 55.803 0.227 0.000 0.887 26 Q CB 1.924 30.820 28.738 0.263 0.000 1.282 26 Q HN 0.258 nan 8.270 nan 0.000 0.449 27 S N 1.440 117.316 115.700 0.294 0.000 2.565 27 S HA 0.753 5.223 4.470 0.000 0.000 0.290 27 S C -0.832 174.010 174.600 0.402 0.000 1.150 27 S CA -0.734 57.581 58.200 0.191 0.000 1.058 27 S CB 0.740 63.967 63.200 0.045 0.000 1.032 27 S HN 0.576 nan 8.310 nan 0.000 0.510 28 W N 1.184 122.544 121.300 0.100 0.000 3.074 28 W HA 0.757 5.417 4.660 0.000 0.000 0.332 28 W C -1.591 174.968 176.519 0.066 0.000 1.253 28 W CA -1.043 56.372 57.345 0.118 0.000 1.180 28 W CB 0.615 30.164 29.460 0.148 0.000 1.445 28 W HN 0.465 nan 8.180 nan 0.000 0.573 29 K N 1.798 122.329 120.400 0.220 0.000 2.206 29 K HA 0.346 4.666 4.320 0.000 0.000 0.264 29 K C -0.650 176.090 176.600 0.234 0.000 0.967 29 K CA -0.178 56.169 56.287 0.100 0.000 0.844 29 K CB 1.274 33.805 32.500 0.052 0.000 1.099 29 K HN 0.402 nan 8.250 nan 0.000 0.441 30 E N 3.418 123.721 120.200 0.172 0.000 2.115 30 E HA 0.098 4.448 4.350 0.000 0.000 0.282 30 E C -0.821 175.855 176.600 0.127 0.000 0.987 30 E CA -0.212 56.320 56.400 0.220 0.000 0.797 30 E CB 1.431 31.267 29.700 0.226 0.000 1.086 30 E HN 0.579 nan 8.360 nan 0.000 0.397 31 E N 2.680 122.948 120.200 0.114 0.000 2.103 31 E HA 0.192 4.542 4.350 0.000 0.000 0.254 31 E C -0.609 176.026 176.600 0.058 0.000 0.940 31 E CA -0.451 55.989 56.400 0.067 0.000 0.771 31 E CB 1.019 30.748 29.700 0.047 0.000 1.153 31 E HN 0.186 nan 8.360 nan 0.000 0.428 32 V N 3.518 123.468 119.914 0.060 0.000 2.529 32 V HA 0.014 4.134 4.120 0.000 0.000 0.292 32 V C 0.347 176.445 176.094 0.007 0.000 1.028 32 V CA -0.148 62.178 62.300 0.044 0.000 1.074 32 V CB 0.991 32.850 31.823 0.061 0.000 0.958 32 V HN 0.291 nan 8.190 nan 0.000 0.481 33 V N 5.431 125.305 119.914 -0.066 0.000 2.293 33 V HA 0.266 4.386 4.120 0.000 0.000 0.275 33 V C 0.717 176.828 176.094 0.028 0.000 1.021 33 V CA -0.496 61.758 62.300 -0.078 0.000 0.815 33 V CB 1.321 32.970 31.823 -0.290 0.000 1.025 33 V HN 1.085 nan 8.190 nan 0.000 0.448 34 T N 1.934 116.555 114.554 0.112 0.000 2.734 34 T HA 0.175 4.525 4.350 0.000 0.000 0.314 34 T C 1.324 176.194 174.700 0.283 0.000 1.057 34 T CA -0.363 61.838 62.100 0.169 0.000 1.047 34 T CB 1.171 70.109 68.868 0.115 0.000 0.991 34 T HN 0.192 nan 8.240 nan 0.000 0.540 35 V N 1.050 121.108 119.914 0.239 0.000 2.809 35 V HA -0.049 4.071 4.120 0.000 0.000 0.256 35 V C 2.588 178.825 176.094 0.238 0.000 1.080 35 V CA 1.509 63.963 62.300 0.256 0.000 1.102 35 V CB -1.182 30.686 31.823 0.075 0.000 0.705 35 V HN 0.792 nan 8.190 nan 0.000 0.475 36 E N 0.605 120.904 120.200 0.166 0.000 2.031 36 E HA -0.149 4.201 4.350 0.000 0.000 0.193 36 E C 2.401 179.085 176.600 0.141 0.000 0.994 36 E CA 1.978 58.451 56.400 0.122 0.000 0.800 36 E CB -0.698 29.053 29.700 0.086 0.000 0.752 36 E HN 0.504 nan 8.360 nan 0.000 0.447 37 T N 0.153 114.808 114.554 0.168 0.000 2.904 37 T HA -0.118 4.232 4.350 0.000 0.000 0.267 37 T C 1.321 176.172 174.700 0.251 0.000 1.059 37 T CA 0.714 62.913 62.100 0.166 0.000 1.137 37 T CB -0.322 68.633 68.868 0.146 0.000 0.879 37 T HN 0.376 nan 8.240 nan 0.000 0.467 38 W N 1.721 123.080 121.300 0.097 0.000 2.358 38 W HA -0.137 4.523 4.660 0.000 0.000 0.303 38 W C 2.209 178.780 176.519 0.086 0.000 1.208 38 W CA 0.673 58.091 57.345 0.121 0.000 1.274 38 W CB -0.108 29.529 29.460 0.295 0.000 1.138 38 W HN 0.159 nan 8.180 nan 0.000 0.515 39 Q N 0.743 120.648 119.800 0.176 0.000 2.248 39 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 39 Q C 1.998 177.967 176.000 -0.053 0.000 0.984 39 Q CA 1.511 57.323 55.803 0.016 0.000 0.875 39 Q CB -0.456 28.323 28.738 0.068 0.000 0.910 39 Q HN 0.354 nan 8.270 nan 0.000 0.433 40 E N -0.589 119.601 120.200 -0.018 0.000 2.153 40 E HA -0.159 4.191 4.350 0.000 0.000 0.194 40 E C 1.268 177.810 176.600 -0.097 0.000 0.988 40 E CA 1.380 57.760 56.400 -0.033 0.000 0.811 40 E CB -0.095 29.610 29.700 0.009 0.000 0.746 40 E HN 0.532 nan 8.360 nan 0.000 0.466 41 G N 0.035 108.722 108.800 -0.188 0.000 2.253 41 G HA2 -0.406 3.554 3.960 0.000 0.000 0.251 41 G HA3 -0.406 3.554 3.960 0.000 0.000 0.251 41 G C 1.289 176.065 174.900 -0.206 0.000 0.998 41 G CA 1.591 46.526 45.100 -0.274 0.000 0.621 41 G HN 0.538 nan 8.290 nan 0.000 0.524 42 S N 0.108 115.743 115.700 -0.108 0.000 2.382 42 S HA 0.100 4.570 4.470 0.000 0.000 0.228 42 S C 2.271 176.846 174.600 -0.042 0.000 1.027 42 S CA 1.595 59.758 58.200 -0.061 0.000 0.991 42 S CB -0.178 63.009 63.200 -0.022 0.000 0.823 42 S HN 0.804 nan 8.310 nan 0.000 0.469 43 L N 0.844 122.060 121.223 -0.011 0.000 2.131 43 L HA 0.097 4.437 4.340 0.000 0.000 0.206 43 L C 2.764 179.672 176.870 0.063 0.000 1.087 43 L CA 1.393 56.288 54.840 0.092 0.000 0.767 43 L CB -0.414 41.787 42.059 0.237 0.000 0.917 43 L HN 0.391 nan 8.230 nan 0.000 0.441 44 K N 0.129 120.367 120.400 -0.270 0.000 2.063 44 K HA -0.207 4.114 4.320 0.000 0.000 0.208 44 K C 1.947 178.423 176.600 -0.207 0.000 1.048 44 K CA 1.443 57.388 56.287 -0.570 0.000 0.928 44 K CB -0.084 31.665 32.500 -1.252 0.000 0.713 44 K HN 0.396 nan 8.250 nan 0.000 0.442 45 A N 0.875 123.588 122.820 -0.179 0.000 1.933 45 A HA -0.156 4.164 4.320 0.000 0.000 0.218 45 A C 2.068 179.604 177.584 -0.080 0.000 1.175 45 A CA 2.129 54.098 52.037 -0.114 0.000 0.628 45 A CB -0.697 18.245 19.000 -0.096 0.000 0.814 45 A HN 0.564 nan 8.150 nan 0.000 0.444 46 S N -1.450 114.223 115.700 -0.046 0.000 2.481 46 S HA -0.027 4.443 4.470 0.000 0.000 0.231 46 S C 0.793 175.342 174.600 -0.086 0.000 0.996 46 S CA 0.394 58.578 58.200 -0.025 0.000 0.942 46 S CB -1.227 61.994 63.200 0.035 0.000 0.768 46 S HN 0.463 nan 8.310 nan 0.000 0.520 47 C N 2.165 121.391 119.300 -0.124 0.000 2.644 47 C HA 0.331 4.791 4.460 0.000 0.000 0.417 47 C C 1.936 176.591 174.990 -0.559 0.000 1.304 47 C CA -0.639 58.129 59.018 -0.417 0.000 2.035 47 C CB 0.079 27.770 27.740 -0.083 0.000 2.673 47 C HN 0.605 nan 8.230 nan 0.000 0.602 48 L N 2.875 123.461 121.223 -1.061 0.000 1.971 48 L HA -0.158 4.182 4.340 0.000 0.000 0.215 48 L C 1.194 177.692 176.870 -0.620 0.000 1.072 48 L CA 2.287 56.659 54.840 -0.780 0.000 0.758 48 L CB -0.518 41.019 42.059 -0.870 0.000 0.889 48 L HN 0.788 nan 8.230 nan 0.000 0.433 49 Y N -0.250 119.952 120.300 -0.163 0.000 2.720 49 Y HA 0.478 5.028 4.550 0.000 0.000 0.277 49 Y C 1.440 177.348 175.900 0.013 0.000 1.144 49 Y CA -0.395 57.680 58.100 -0.041 0.000 1.221 49 Y CB -0.161 38.302 38.460 0.005 0.000 1.163 49 Y HN 0.263 nan 8.280 nan 0.000 0.537 50 G N 0.804 109.658 108.800 0.090 0.000 2.249 50 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 50 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 50 G C -0.079 175.060 174.900 0.398 0.000 1.036 50 G CA 0.332 45.533 45.100 0.168 0.000 0.824 50 G HN 0.445 nan 8.290 nan 0.000 0.504 51 Q N -1.685 118.331 119.800 0.361 0.000 2.501 51 Q HA 0.775 5.115 4.340 0.000 0.000 0.288 51 Q C -0.246 175.872 176.000 0.197 0.000 1.051 51 Q CA -1.031 54.978 55.803 0.343 0.000 0.788 51 Q CB 1.885 30.779 28.738 0.261 0.000 1.469 51 Q HN 0.223 nan 8.270 nan 0.000 0.416 52 L N 1.310 122.564 121.223 0.052 0.000 2.304 52 L HA 0.649 4.989 4.340 0.000 0.000 0.268 52 L C -2.160 174.856 176.870 0.243 0.000 1.010 52 L CA -2.151 52.721 54.840 0.054 0.000 0.813 52 L CB 1.406 43.265 42.059 -0.333 0.000 1.315 52 L HN 0.454 nan 8.230 nan 0.000 0.445 53 P HA 0.102 nan 4.420 nan 0.000 0.272 53 P C -1.504 175.897 177.300 0.169 0.000 1.223 53 P CA -0.345 62.828 63.100 0.121 0.000 0.784 53 P CB 1.224 32.825 31.700 -0.165 0.000 0.923 54 K N 1.945 122.438 120.400 0.157 0.000 2.221 54 K HA 0.506 4.826 4.320 0.000 0.000 0.258 54 K C -1.783 174.869 176.600 0.086 0.000 0.944 54 K CA -0.693 55.671 56.287 0.128 0.000 0.823 54 K CB 0.896 33.508 32.500 0.187 0.000 1.113 54 K HN 0.345 nan 8.250 nan 0.000 0.431 55 F N 2.693 122.513 119.950 -0.216 0.000 2.547 55 F HA 0.310 4.837 4.527 0.000 0.000 0.316 55 F C -1.144 174.557 175.800 -0.166 0.000 1.121 55 F CA -0.512 57.393 58.000 -0.157 0.000 0.911 55 F CB 2.206 41.107 39.000 -0.164 0.000 1.179 55 F HN 0.501 nan 8.300 nan 0.000 0.443 56 Q N 3.946 123.360 119.800 -0.644 0.000 2.331 56 Q HA 0.350 4.690 4.340 0.000 0.000 0.267 56 Q C -1.899 173.783 176.000 -0.530 0.000 1.006 56 Q CA -0.374 55.164 55.803 -0.442 0.000 0.818 56 Q CB 1.521 30.093 28.738 -0.277 0.000 1.276 56 Q HN 0.565 nan 8.270 nan 0.000 0.450 57 D N 3.488 123.742 120.400 -0.243 0.000 2.375 57 D HA 0.535 5.175 4.640 0.000 0.000 0.259 57 D C 0.492 176.748 176.300 -0.072 0.000 1.235 57 D CA 0.755 54.721 54.000 -0.057 0.000 0.924 57 D CB 0.244 41.230 40.800 0.308 0.000 1.143 57 D HN 0.707 nan 8.370 nan 0.000 0.529 58 G N 4.095 112.814 108.800 -0.135 0.000 2.543 58 G HA2 -0.324 3.636 3.960 0.000 0.000 0.286 58 G HA3 -0.324 3.636 3.960 0.000 0.000 0.286 58 G C 0.599 175.449 174.900 -0.084 0.000 1.153 58 G CA 0.384 45.423 45.100 -0.103 0.000 0.968 58 G HN 0.511 nan 8.290 nan 0.000 0.544 59 D N 0.913 121.278 120.400 -0.059 0.000 2.339 59 D HA 0.209 4.849 4.640 0.000 0.000 0.217 59 D C 1.101 177.364 176.300 -0.062 0.000 1.050 59 D CA 0.165 54.133 54.000 -0.054 0.000 0.856 59 D CB 0.433 41.211 40.800 -0.036 0.000 0.922 59 D HN 0.286 nan 8.370 nan 0.000 0.518 60 L N 1.068 122.246 121.223 -0.074 0.000 2.292 60 L HA 0.212 4.553 4.340 0.000 0.000 0.284 60 L C -0.158 176.624 176.870 -0.147 0.000 1.065 60 L CA 0.126 54.903 54.840 -0.104 0.000 0.806 60 L CB 1.343 43.325 42.059 -0.129 0.000 1.175 60 L HN -0.247 nan 8.230 nan 0.000 0.431 61 T N 4.979 119.434 114.554 -0.164 0.000 2.772 61 T HA 0.515 4.865 4.350 0.000 0.000 0.288 61 T C -0.464 174.019 174.700 -0.361 0.000 0.994 61 T CA -0.478 61.470 62.100 -0.253 0.000 0.951 61 T CB 1.188 69.925 68.868 -0.218 0.000 0.933 61 T HN 0.097 nan 8.240 nan 0.000 0.447 62 L N 3.288 124.278 121.223 -0.389 0.000 2.322 62 L HA 0.696 5.036 4.340 0.000 0.000 0.269 62 L C -0.919 175.617 176.870 -0.557 0.000 1.012 62 L CA -1.075 53.558 54.840 -0.345 0.000 0.815 62 L CB 1.036 43.024 42.059 -0.118 0.000 1.295 62 L HN 0.587 nan 8.230 nan 0.000 0.438 63 Y N 0.294 120.624 120.300 0.050 0.000 2.562 63 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 63 Y C -0.734 175.217 175.900 0.085 0.000 1.045 63 Y CA -1.033 57.112 58.100 0.075 0.000 1.028 63 Y CB 1.775 40.280 38.460 0.075 0.000 1.297 63 Y HN 0.484 nan 8.280 nan 0.000 0.463 64 Q N 0.185 120.138 119.800 0.254 0.000 2.636 64 Q HA -0.115 4.225 4.340 0.000 0.000 0.197 64 Q C 0.779 176.797 176.000 0.029 0.000 1.323 64 Q CA 0.562 56.456 55.803 0.151 0.000 0.441 64 Q CB -0.865 27.974 28.738 0.169 0.000 0.598 64 Q HN 0.993 nan 8.270 nan 0.000 0.320 65 S N 1.402 117.094 115.700 -0.014 0.000 2.383 65 S HA -0.211 4.259 4.470 0.000 0.000 0.229 65 S C 1.099 175.634 174.600 -0.108 0.000 1.030 65 S CA 1.850 59.986 58.200 -0.106 0.000 1.002 65 S CB -0.082 63.054 63.200 -0.107 0.000 0.829 65 S HN 0.648 nan 8.310 nan 0.000 0.467 66 N N 0.643 119.317 118.700 -0.043 0.000 2.354 66 N HA 0.015 4.756 4.740 0.000 0.000 0.179 66 N C 1.502 176.965 175.510 -0.078 0.000 1.021 66 N CA 1.275 54.304 53.050 -0.036 0.000 0.887 66 N CB -0.199 38.301 38.487 0.021 0.000 0.974 66 N HN 0.409 nan 8.380 nan 0.000 0.437 67 T N 1.012 115.537 114.554 -0.048 0.000 2.777 67 T HA 0.005 4.355 4.350 0.000 0.000 0.266 67 T C 1.891 176.521 174.700 -0.117 0.000 1.040 67 T CA 0.722 62.797 62.100 -0.043 0.000 1.141 67 T CB -0.104 68.777 68.868 0.021 0.000 0.868 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 I N 0.805 121.262 120.570 -0.189 0.000 2.286 68 I HA -0.133 4.037 4.170 0.000 0.000 0.248 68 I C 2.218 178.098 176.117 -0.396 0.000 1.115 68 I CA 1.154 62.244 61.300 -0.350 0.000 1.392 68 I CB -0.379 37.265 38.000 -0.593 0.000 1.065 68 I HN 0.195 nan 8.210 nan 0.000 0.418 69 L N 0.051 121.051 121.223 -0.372 0.000 2.093 69 L HA -0.147 4.193 4.340 0.000 0.000 0.208 69 L C 2.764 179.119 176.870 -0.858 0.000 1.085 69 L CA 1.242 55.819 54.840 -0.439 0.000 0.755 69 L CB -0.477 41.468 42.059 -0.190 0.000 0.904 69 L HN 0.184 nan 8.230 nan 0.000 0.435 70 R N -1.132 118.902 120.500 -0.777 0.000 2.115 70 R HA -0.172 4.168 4.340 0.000 0.000 0.226 70 R C 2.221 178.328 176.300 -0.321 0.000 1.100 70 R CA 1.179 56.795 56.100 -0.807 0.000 0.980 70 R CB -0.420 29.701 30.300 -0.298 0.000 0.875 70 R HN 0.392 nan 8.270 nan 0.000 0.445 71 H N 0.705 119.612 119.070 -0.271 0.000 2.357 71 H HA -0.063 4.493 4.556 0.000 0.000 0.301 71 H C 1.723 176.977 175.328 -0.123 0.000 1.082 71 H CA 1.273 57.242 56.048 -0.133 0.000 1.342 71 H CB 0.057 29.763 29.762 -0.093 0.000 1.389 71 H HN -0.038 nan 8.280 nan 0.000 0.511 72 L N 0.155 121.198 121.223 -0.301 0.000 2.027 72 L HA 0.024 4.364 4.340 0.000 0.000 0.206 72 L C 2.786 179.526 176.870 -0.216 0.000 1.074 72 L CA 1.903 56.562 54.840 -0.301 0.000 0.745 72 L CB -1.438 40.416 42.059 -0.342 0.000 0.898 72 L HN 0.566 nan 8.230 nan 0.000 0.433 73 G N -1.229 107.425 108.800 -0.244 0.000 2.418 73 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 73 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 73 G C 1.915 176.888 174.900 0.123 0.000 1.158 73 G CA 0.873 45.961 45.100 -0.020 0.000 0.771 73 G HN 0.302 nan 8.290 nan 0.000 0.545 74 R N 0.159 120.708 120.500 0.082 0.000 2.062 74 R HA -0.066 4.275 4.340 0.000 0.000 0.229 74 R C 2.979 179.250 176.300 -0.048 0.000 1.128 74 R CA 2.065 58.202 56.100 0.063 0.000 0.960 74 R CB -0.463 29.840 30.300 0.006 0.000 0.855 74 R HN 0.468 nan 8.270 nan 0.000 0.432 75 T N -1.355 113.098 114.554 -0.169 0.000 2.857 75 T HA -0.044 4.306 4.350 0.000 0.000 0.266 75 T C 1.476 176.144 174.700 -0.053 0.000 1.048 75 T CA 0.617 62.631 62.100 -0.144 0.000 1.139 75 T CB 0.003 68.717 68.868 -0.257 0.000 0.874 75 T HN 0.081 nan 8.240 nan 0.000 0.455 76 L N 1.500 122.696 121.223 -0.045 0.000 2.611 76 L HA 0.479 4.819 4.340 0.000 0.000 0.229 76 L C 1.753 178.635 176.870 0.021 0.000 1.137 76 L CA 0.333 55.172 54.840 -0.001 0.000 0.901 76 L CB -0.830 41.222 42.059 -0.011 0.000 1.098 76 L HN 0.663 nan 8.230 nan 0.000 0.456 77 G N 0.446 109.267 108.800 0.035 0.000 2.295 77 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 77 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 77 G C 0.484 175.432 174.900 0.081 0.000 1.055 77 G CA 0.404 45.541 45.100 0.061 0.000 0.922 77 G HN 0.367 nan 8.290 nan 0.000 0.503 78 L N -0.945 120.354 121.223 0.126 0.000 3.094 78 L HA 0.386 4.726 4.340 0.000 0.000 0.254 78 L C 0.754 177.762 176.870 0.231 0.000 1.298 78 L CA -0.513 54.403 54.840 0.126 0.000 1.050 78 L CB 0.245 42.394 42.059 0.150 0.000 1.420 78 L HN 0.229 nan 8.230 nan 0.000 0.548 79 Y N 0.893 121.270 120.300 0.129 0.000 2.706 79 Y HA 0.515 5.065 4.550 0.000 0.000 0.255 79 Y C 1.022 176.960 175.900 0.062 0.000 1.163 79 Y CA -0.344 57.865 58.100 0.183 0.000 1.174 79 Y CB 0.657 39.227 38.460 0.184 0.000 1.200 79 Y HN 0.264 nan 8.280 nan 0.000 0.544 80 G N 1.158 110.054 108.800 0.160 0.000 2.712 80 G HA2 -0.251 3.709 3.960 0.000 0.000 0.683 80 G HA3 -0.251 3.709 3.960 0.000 0.000 0.683 80 G C 0.510 175.456 174.900 0.076 0.000 1.320 80 G CA -0.165 44.990 45.100 0.092 0.000 0.847 80 G HN 0.377 nan 8.290 nan 0.000 0.553 81 K N -0.591 119.838 120.400 0.048 0.000 2.348 81 K HA 0.353 4.673 4.320 0.000 0.000 0.194 81 K C 0.490 177.108 176.600 0.029 0.000 1.052 81 K CA 1.368 57.677 56.287 0.036 0.000 1.004 81 K CB 0.364 32.881 32.500 0.028 0.000 0.873 81 K HN 0.806 nan 8.250 nan 0.000 0.523 82 D N -0.848 119.571 120.400 0.031 0.000 2.744 82 D HA 0.053 4.693 4.640 0.000 0.000 0.304 82 D C 0.458 176.771 176.300 0.021 0.000 1.179 82 D CA -0.825 53.187 54.000 0.019 0.000 1.024 82 D CB 0.777 41.587 40.800 0.017 0.000 1.453 82 D HN -0.125 nan 8.370 nan 0.000 0.529 83 Q N -0.858 118.947 119.800 0.009 0.000 2.135 83 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 83 Q C 1.808 177.822 176.000 0.025 0.000 0.981 83 Q CA 1.656 57.464 55.803 0.008 0.000 0.856 83 Q CB -0.063 28.675 28.738 -0.000 0.000 0.902 83 Q HN 0.609 nan 8.270 nan 0.000 0.425 84 Q N 0.758 120.572 119.800 0.023 0.000 2.079 84 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 84 Q C 1.633 177.653 176.000 0.034 0.000 0.974 84 Q CA 1.269 57.086 55.803 0.024 0.000 0.840 84 Q CB 0.203 28.951 28.738 0.017 0.000 0.898 84 Q HN 0.393 nan 8.270 nan 0.000 0.430 85 E N 0.007 120.232 120.200 0.041 0.000 2.072 85 E HA -0.143 4.207 4.350 0.000 0.000 0.190 85 E C 2.000 178.652 176.600 0.087 0.000 0.982 85 E CA 0.730 57.159 56.400 0.047 0.000 0.803 85 E CB -0.129 29.598 29.700 0.045 0.000 0.755 85 E HN 0.465 nan 8.360 nan 0.000 0.453 86 A N 1.875 124.774 122.820 0.132 0.000 1.908 86 A HA -0.177 4.143 4.320 0.000 0.000 0.218 86 A C 2.433 180.157 177.584 0.233 0.000 1.181 86 A CA 1.911 54.106 52.037 0.263 0.000 0.627 86 A CB -0.632 18.438 19.000 0.116 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.445 87 A N -0.891 122.001 122.820 0.119 0.000 1.930 87 A HA 0.018 4.338 4.320 0.000 0.000 0.217 87 A C 2.107 179.728 177.584 0.062 0.000 1.175 87 A CA 1.669 53.759 52.037 0.088 0.000 0.627 87 A CB -0.503 18.526 19.000 0.049 0.000 0.815 87 A HN 0.657 nan 8.150 nan 0.000 0.443 88 L N -0.300 120.945 121.223 0.038 0.000 2.156 88 L HA -0.035 4.305 4.340 0.000 0.000 0.208 88 L C 2.324 179.176 176.870 -0.030 0.000 1.095 88 L CA 1.496 56.336 54.840 0.000 0.000 0.770 88 L CB -0.381 41.673 42.059 -0.008 0.000 0.914 88 L HN 0.138 nan 8.230 nan 0.000 0.439 89 V N -0.222 119.667 119.914 -0.041 0.000 2.295 89 V HA -0.277 3.843 4.120 0.000 0.000 0.246 89 V C 2.292 178.287 176.094 -0.165 0.000 1.049 89 V CA 1.978 64.164 62.300 -0.191 0.000 1.024 89 V CB -0.717 30.942 31.823 -0.274 0.000 0.648 89 V HN 0.425 nan 8.190 nan 0.000 0.447 90 D N -0.598 119.816 120.400 0.023 0.000 2.104 90 D HA -0.228 4.412 4.640 0.000 0.000 0.194 90 D C 2.073 178.398 176.300 0.042 0.000 0.994 90 D CA 1.688 55.747 54.000 0.098 0.000 0.830 90 D CB -0.259 40.650 40.800 0.182 0.000 0.959 90 D HN 0.365 nan 8.370 nan 0.000 0.452 91 M N 0.246 119.860 119.600 0.023 0.000 2.108 91 M HA -0.183 4.297 4.480 0.000 0.000 0.261 91 M C 2.028 178.328 176.300 -0.001 0.000 1.066 91 M CA 1.216 56.519 55.300 0.005 0.000 1.107 91 M CB 0.090 32.684 32.600 -0.011 0.000 1.356 91 M HN -0.138 nan 8.290 nan 0.000 0.406 92 V N 0.474 120.378 119.914 -0.017 0.000 2.358 92 V HA -0.267 3.853 4.120 0.000 0.000 0.246 92 V C 2.192 178.316 176.094 0.051 0.000 1.047 92 V CA 2.022 64.339 62.300 0.028 0.000 1.035 92 V CB -1.041 30.757 31.823 -0.042 0.000 0.658 92 V HN 0.610 nan 8.190 nan 0.000 0.452 93 N N -0.013 118.667 118.700 -0.033 0.000 2.270 93 N HA -0.168 4.572 4.740 0.000 0.000 0.181 93 N C 1.407 176.957 175.510 0.065 0.000 1.016 93 N CA 1.364 54.413 53.050 -0.003 0.000 0.870 93 N CB 0.028 38.516 38.487 0.001 0.000 0.979 93 N HN 0.444 nan 8.380 nan 0.000 0.431 94 D N -0.105 120.335 120.400 0.067 0.000 2.144 94 D HA -0.050 4.590 4.640 0.000 0.000 0.200 94 D C 1.808 178.159 176.300 0.086 0.000 0.978 94 D CA 0.921 54.963 54.000 0.070 0.000 0.833 94 D CB -0.673 40.158 40.800 0.052 0.000 0.961 94 D HN 0.363 nan 8.370 nan 0.000 0.470 95 G N 0.554 109.421 108.800 0.112 0.000 2.418 95 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 95 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 95 G C 1.830 176.926 174.900 0.327 0.000 1.158 95 G CA 0.712 45.921 45.100 0.182 0.000 0.771 95 G HN 0.228 nan 8.290 nan 0.000 0.545 96 V N 0.923 120.982 119.914 0.243 0.000 2.295 96 V HA -0.164 3.956 4.120 0.000 0.000 0.246 96 V C 2.669 178.814 176.094 0.085 0.000 1.049 96 V CA 2.309 64.648 62.300 0.065 0.000 1.024 96 V CB -0.351 31.440 31.823 -0.054 0.000 0.648 96 V HN 0.480 nan 8.190 nan 0.000 0.447 97 E N 0.822 121.075 120.200 0.089 0.000 2.058 97 E HA -0.249 4.101 4.350 0.000 0.000 0.194 97 E C 1.774 178.439 176.600 0.108 0.000 0.997 97 E CA 1.926 58.379 56.400 0.089 0.000 0.801 97 E CB -0.426 29.320 29.700 0.077 0.000 0.746 97 E HN 0.607 nan 8.360 nan 0.000 0.450 98 D N -0.250 120.215 120.400 0.108 0.000 2.104 98 D HA -0.167 4.473 4.640 0.000 0.000 0.194 98 D C 1.881 178.265 176.300 0.139 0.000 0.994 98 D CA 1.114 55.178 54.000 0.106 0.000 0.830 98 D CB -0.407 40.442 40.800 0.081 0.000 0.959 98 D HN 0.227 nan 8.370 nan 0.000 0.452 99 L N 0.734 122.054 121.223 0.162 0.000 2.156 99 L HA -0.006 4.334 4.340 0.000 0.000 0.208 99 L C 2.190 179.235 176.870 0.291 0.000 1.095 99 L CA 1.341 56.301 54.840 0.200 0.000 0.770 99 L CB -0.375 41.777 42.059 0.154 0.000 0.914 99 L HN -0.131 nan 8.230 nan 0.000 0.439 100 R N -1.513 119.124 120.500 0.227 0.000 2.096 100 R HA -0.172 4.168 4.340 0.000 0.000 0.235 100 R C 2.301 178.782 176.300 0.301 0.000 1.127 100 R CA 1.802 58.056 56.100 0.256 0.000 0.968 100 R CB -0.549 29.844 30.300 0.154 0.000 0.861 100 R HN 0.486 nan 8.270 nan 0.000 0.440 101 C N 0.719 120.154 119.300 0.225 0.000 2.446 101 C HA -0.014 4.446 4.460 0.000 0.000 0.277 101 C C 2.373 177.502 174.990 0.232 0.000 1.275 101 C CA 0.803 59.937 59.018 0.195 0.000 1.727 101 C CB -0.547 27.273 27.740 0.135 0.000 2.010 101 C HN 0.515 nan 8.230 nan 0.000 0.486 102 K N -0.333 120.233 120.400 0.277 0.000 2.057 102 K HA -0.193 4.127 4.320 0.000 0.000 0.207 102 K C 1.942 178.807 176.600 0.442 0.000 1.049 102 K CA 1.737 58.229 56.287 0.342 0.000 0.931 102 K CB -0.458 32.251 32.500 0.348 0.000 0.714 102 K HN 0.651 nan 8.250 nan 0.000 0.440 103 Y N 1.876 122.399 120.300 0.371 0.000 2.097 103 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 103 Y C 1.932 177.856 175.900 0.040 0.000 1.152 103 Y CA 1.478 59.664 58.100 0.142 0.000 1.136 103 Y CB -0.277 38.294 38.460 0.185 0.000 0.975 103 Y HN -0.070 nan 8.280 nan 0.000 0.498 104 I N -0.642 120.045 120.570 0.195 0.000 2.208 104 I HA -0.349 3.821 4.170 0.000 0.000 0.245 104 I C 2.813 179.023 176.117 0.155 0.000 1.097 104 I CA 1.735 63.150 61.300 0.192 0.000 1.363 104 I CB -0.610 37.553 38.000 0.271 0.000 1.051 104 I HN 0.295 nan 8.210 nan 0.000 0.413 105 S N 0.741 116.514 115.700 0.121 0.000 2.368 105 S HA -0.198 4.272 4.470 0.000 0.000 0.225 105 S C 1.945 176.566 174.600 0.035 0.000 1.030 105 S CA 1.426 59.686 58.200 0.101 0.000 0.999 105 S CB -0.287 62.981 63.200 0.113 0.000 0.844 105 S HN 0.329 nan 8.310 nan 0.000 0.459 106 L N 1.960 123.142 121.223 -0.069 0.000 1.961 106 L HA -0.004 4.336 4.340 0.000 0.000 0.210 106 L C 2.096 178.865 176.870 -0.167 0.000 1.072 106 L CA 1.800 56.532 54.840 -0.179 0.000 0.749 106 L CB -0.801 40.968 42.059 -0.483 0.000 0.889 106 L HN 0.268 nan 8.230 nan 0.000 0.432 107 I N -0.694 119.684 120.570 -0.320 0.000 2.185 107 I HA -0.358 3.812 4.170 0.000 0.000 0.246 107 I C 2.363 178.219 176.117 -0.435 0.000 1.088 107 I CA 1.986 63.048 61.300 -0.396 0.000 1.347 107 I CB -1.391 36.183 38.000 -0.710 0.000 1.041 107 I HN 0.383 nan 8.210 nan 0.000 0.415 108 Y N -0.545 119.692 120.300 -0.105 0.000 2.458 108 Y HA 0.059 4.609 4.550 0.000 0.000 0.254 108 Y C 2.451 178.330 175.900 -0.036 0.000 1.120 108 Y CA 0.490 58.550 58.100 -0.067 0.000 1.282 108 Y CB -0.087 38.338 38.460 -0.059 0.000 1.109 108 Y HN 0.004 nan 8.280 nan 0.000 0.526 109 T N -0.284 114.326 114.554 0.094 0.000 3.018 109 T HA 0.068 4.418 4.350 0.000 0.000 0.246 109 T C 0.124 174.844 174.700 0.034 0.000 1.026 109 T CA 0.586 62.724 62.100 0.064 0.000 1.081 109 T CB -0.132 68.773 68.868 0.062 0.000 0.970 109 T HN 0.549 nan 8.240 nan 0.000 0.475 110 N N -0.324 118.387 118.700 0.018 0.000 3.409 110 N HA 0.078 4.818 4.740 0.000 0.000 0.169 110 N C 0.021 175.525 175.510 -0.011 0.000 1.443 110 N CA -0.361 52.696 53.050 0.011 0.000 0.933 110 N CB -0.489 38.001 38.487 0.006 0.000 1.669 110 N HN -0.028 nan 8.380 nan 0.000 0.640 111 Y N 1.959 122.183 120.300 -0.126 0.000 2.049 111 Y HA -0.230 4.320 4.550 0.000 0.000 0.277 111 Y C 2.061 177.899 175.900 -0.103 0.000 1.143 111 Y CA 2.069 60.071 58.100 -0.162 0.000 1.115 111 Y CB 0.079 38.421 38.460 -0.197 0.000 0.975 111 Y HN 0.383 nan 8.280 nan 0.000 0.487 112 E N 0.657 120.886 120.200 0.048 0.000 2.026 112 E HA -0.331 4.020 4.350 0.000 0.000 0.206 112 E C 2.431 178.987 176.600 -0.073 0.000 1.028 112 E CA 1.541 57.937 56.400 -0.006 0.000 0.845 112 E CB -1.439 28.289 29.700 0.046 0.000 0.772 112 E HN 0.569 nan 8.360 nan 0.000 0.462 113 A N 0.802 123.597 122.820 -0.040 0.000 1.892 113 A HA -0.104 4.216 4.320 0.000 0.000 0.218 113 A C 2.309 179.866 177.584 -0.046 0.000 1.188 113 A CA 2.289 54.306 52.037 -0.033 0.000 0.631 113 A CB -0.867 18.126 19.000 -0.013 0.000 0.822 113 A HN 0.353 nan 8.150 nan 0.000 0.447 114 G N -1.516 107.245 108.800 -0.065 0.000 3.393 114 G HA2 0.172 4.132 3.960 0.000 0.000 0.255 114 G HA3 0.172 4.132 3.960 0.000 0.000 0.255 114 G C 1.122 175.982 174.900 -0.066 0.000 1.097 114 G CA 0.631 45.706 45.100 -0.041 0.000 0.780 114 G HN 0.554 nan 8.290 nan 0.000 0.540 115 K N 0.808 121.089 120.400 -0.199 0.000 2.103 115 K HA -0.118 4.202 4.320 0.000 0.000 0.207 115 K C 1.555 178.115 176.600 -0.066 0.000 1.048 115 K CA 1.617 57.744 56.287 -0.266 0.000 0.930 115 K CB 0.002 32.168 32.500 -0.556 0.000 0.716 115 K HN 0.127 nan 8.250 nan 0.000 0.444 116 D N 0.986 121.359 120.400 -0.045 0.000 2.117 116 D HA -0.138 4.502 4.640 0.000 0.000 0.198 116 D C 1.495 177.821 176.300 0.043 0.000 0.982 116 D CA 1.012 55.014 54.000 0.005 0.000 0.828 116 D CB -0.190 40.607 40.800 -0.006 0.000 0.967 116 D HN 0.284 nan 8.370 nan 0.000 0.464 117 D N -0.005 120.421 120.400 0.045 0.000 2.144 117 D HA -0.162 4.478 4.640 0.000 0.000 0.199 117 D C 1.929 178.279 176.300 0.083 0.000 0.984 117 D CA 0.602 54.634 54.000 0.052 0.000 0.834 117 D CB -0.412 40.414 40.800 0.045 0.000 0.955 117 D HN 0.274 nan 8.370 nan 0.000 0.465 118 Y N 1.522 121.820 120.300 -0.005 0.000 2.145 118 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 118 Y C 2.200 178.133 175.900 0.055 0.000 1.145 118 Y CA 1.169 59.285 58.100 0.026 0.000 1.148 118 Y CB -0.224 38.241 38.460 0.009 0.000 0.981 118 Y HN -0.210 nan 8.280 nan 0.000 0.507 119 V N 0.447 120.517 119.914 0.261 0.000 2.667 119 V HA -0.236 3.884 4.120 0.000 0.000 0.252 119 V C 2.036 178.186 176.094 0.092 0.000 1.065 119 V CA 1.921 64.339 62.300 0.196 0.000 1.083 119 V CB -0.497 31.424 31.823 0.164 0.000 0.692 119 V HN 0.325 nan 8.190 nan 0.000 0.468 120 K N 0.466 120.901 120.400 0.059 0.000 2.217 120 K HA 0.036 4.356 4.320 0.000 0.000 0.202 120 K C 2.128 178.734 176.600 0.011 0.000 1.051 120 K CA 1.262 57.570 56.287 0.034 0.000 0.952 120 K CB -0.181 32.334 32.500 0.025 0.000 0.736 120 K HN 0.474 nan 8.250 nan 0.000 0.453 121 A N 1.111 123.914 122.820 -0.029 0.000 2.081 121 A HA 0.050 4.370 4.320 0.000 0.000 0.214 121 A C 1.925 179.453 177.584 -0.093 0.000 1.158 121 A CA 0.151 52.147 52.037 -0.069 0.000 0.724 121 A CB -0.282 18.651 19.000 -0.111 0.000 0.826 121 A HN 0.147 nan 8.150 nan 0.000 0.463 122 L N 0.057 121.216 121.223 -0.106 0.000 2.010 122 L HA -0.207 4.133 4.340 0.000 0.000 0.219 122 L C -0.497 176.371 176.870 -0.003 0.000 1.077 122 L CA 2.441 57.231 54.840 -0.083 0.000 0.773 122 L CB -1.234 40.854 42.059 0.047 0.000 0.892 122 L HN 0.231 nan 8.230 nan 0.000 0.436 123 P HA -0.190 nan 4.420 nan 0.000 0.218 123 P C 1.308 178.724 177.300 0.194 0.000 1.154 123 P CA 1.963 65.247 63.100 0.306 0.000 0.872 123 P CB -0.263 31.586 31.700 0.249 0.000 0.790 124 G N -1.117 107.722 108.800 0.066 0.000 2.534 124 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 124 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 124 G C 1.499 176.361 174.900 -0.064 0.000 1.128 124 G CA 0.333 45.439 45.100 0.010 0.000 0.784 124 G HN 0.233 nan 8.290 nan 0.000 0.542 125 Q N -0.186 119.559 119.800 -0.091 0.000 2.212 125 Q HA 0.213 4.553 4.340 0.000 0.000 0.199 125 Q C 2.585 178.529 176.000 -0.093 0.000 0.950 125 Q CA 0.385 56.126 55.803 -0.103 0.000 0.863 125 Q CB -0.007 28.661 28.738 -0.117 0.000 0.944 125 Q HN 0.484 nan 8.270 nan 0.000 0.465 126 L N 0.316 121.418 121.223 -0.202 0.000 2.209 126 L HA -0.015 4.325 4.340 0.000 0.000 0.207 126 L C 2.471 179.060 176.870 -0.469 0.000 1.094 126 L CA 0.503 55.144 54.840 -0.331 0.000 0.790 126 L CB -0.289 41.297 42.059 -0.789 0.000 0.932 126 L HN 0.137 nan 8.230 nan 0.000 0.447 127 K N 0.920 121.071 120.400 -0.416 0.000 2.059 127 K HA -0.212 4.108 4.320 0.000 0.000 0.212 127 K C -0.457 176.024 176.600 -0.200 0.000 1.050 127 K CA 1.808 57.992 56.287 -0.172 0.000 0.927 127 K CB -0.823 31.703 32.500 0.043 0.000 0.714 127 K HN 0.123 nan 8.250 nan 0.000 0.447 128 P HA -0.182 nan 4.420 nan 0.000 0.216 128 P C 0.861 177.876 177.300 -0.475 0.000 1.157 128 P CA 1.586 64.419 63.100 -0.444 0.000 0.880 128 P CB -0.081 31.228 31.700 -0.653 0.000 0.791 129 F N -0.491 119.334 119.950 -0.208 0.000 2.146 129 F HA -0.130 4.397 4.527 0.000 0.000 0.298 129 F C 2.485 178.160 175.800 -0.209 0.000 1.096 129 F CA 1.278 59.140 58.000 -0.229 0.000 1.275 129 F CB -1.360 37.470 39.000 -0.284 0.000 1.008 129 F HN -0.053 nan 8.300 nan 0.000 0.480 130 E N 0.368 120.546 120.200 -0.037 0.000 2.085 130 E HA -0.164 4.186 4.350 0.000 0.000 0.194 130 E C 2.025 178.622 176.600 -0.005 0.000 0.994 130 E CA 2.120 58.524 56.400 0.007 0.000 0.801 130 E CB -0.520 29.258 29.700 0.131 0.000 0.743 130 E HN 0.273 nan 8.360 nan 0.000 0.453 131 T N 0.749 115.279 114.554 -0.040 0.000 2.737 131 T HA -0.092 4.258 4.350 0.000 0.000 0.265 131 T C 1.855 176.521 174.700 -0.058 0.000 1.038 131 T CA 1.241 63.314 62.100 -0.045 0.000 1.144 131 T CB -0.295 68.531 68.868 -0.071 0.000 0.866 131 T HN 0.117 nan 8.240 nan 0.000 0.434 132 L N 0.222 121.394 121.223 -0.086 0.000 2.012 132 L HA -0.102 4.238 4.340 0.000 0.000 0.210 132 L C 2.461 179.296 176.870 -0.057 0.000 1.073 132 L CA 0.824 55.619 54.840 -0.076 0.000 0.748 132 L CB -0.486 41.521 42.059 -0.087 0.000 0.891 132 L HN 0.210 nan 8.230 nan 0.000 0.431 133 L N -0.070 121.113 121.223 -0.066 0.000 2.042 133 L HA -0.233 4.107 4.340 0.000 0.000 0.210 133 L C 2.916 179.768 176.870 -0.029 0.000 1.076 133 L CA 2.247 57.048 54.840 -0.066 0.000 0.749 133 L CB -0.845 41.158 42.059 -0.093 0.000 0.893 133 L HN 0.420 nan 8.230 nan 0.000 0.432 134 S N -1.480 114.209 115.700 -0.019 0.000 2.442 134 S HA -0.216 4.254 4.470 0.000 0.000 0.236 134 S C 1.596 176.189 174.600 -0.011 0.000 1.007 134 S CA 0.939 59.134 58.200 -0.008 0.000 0.965 134 S CB -0.502 62.698 63.200 -0.001 0.000 0.773 134 S HN 0.667 nan 8.310 nan 0.000 0.504 135 Q N 1.130 120.919 119.800 -0.018 0.000 2.365 135 Q HA 0.242 4.582 4.340 0.000 0.000 0.203 135 Q C 0.160 176.154 176.000 -0.009 0.000 0.929 135 Q CA 0.003 55.797 55.803 -0.015 0.000 0.948 135 Q CB -0.163 28.562 28.738 -0.022 0.000 1.043 135 Q HN 0.687 nan 8.270 nan 0.000 0.505 136 N N 1.058 119.754 118.700 -0.007 0.000 2.626 136 N HA 0.051 4.791 4.740 0.000 0.000 0.249 136 N C -0.842 174.669 175.510 0.002 0.000 1.021 136 N CA -0.046 53.005 53.050 0.003 0.000 0.886 136 N CB 0.439 38.934 38.487 0.013 0.000 1.149 136 N HN 0.046 nan 8.380 nan 0.000 0.517 137 Q N 1.993 121.794 119.800 0.001 0.000 2.434 137 Q HA -0.215 4.125 4.340 0.000 0.000 0.299 137 Q C 0.720 176.715 176.000 -0.009 0.000 1.286 137 Q CA 0.801 56.602 55.803 -0.004 0.000 0.872 137 Q CB -1.441 27.294 28.738 -0.005 0.000 1.193 137 Q HN 1.042 nan 8.270 nan 0.000 0.466 138 G N -1.544 107.252 108.800 -0.007 0.000 2.203 138 G HA2 -0.198 3.762 3.960 0.000 0.000 0.263 138 G HA3 -0.198 3.762 3.960 0.000 0.000 0.263 138 G C 0.725 175.622 174.900 -0.005 0.000 1.012 138 G CA 0.758 45.854 45.100 -0.006 0.000 0.749 138 G HN 1.596 nan 8.290 nan 0.000 0.512 139 G N -1.111 107.685 108.800 -0.006 0.000 2.179 139 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 139 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 139 G C 0.929 175.825 174.900 -0.006 0.000 1.010 139 G CA 1.499 46.600 45.100 0.001 0.000 0.736 139 G HN 0.974 nan 8.290 nan 0.000 0.513 140 K N -0.378 120.003 120.400 -0.031 0.000 2.137 140 K HA 0.098 4.418 4.320 0.000 0.000 0.202 140 K C 2.461 178.981 176.600 -0.134 0.000 1.052 140 K CA 1.618 57.868 56.287 -0.061 0.000 0.961 140 K CB 0.013 32.482 32.500 -0.052 0.000 0.741 140 K HN 0.620 nan 8.250 nan 0.000 0.452 141 T N -1.543 112.924 114.554 -0.146 0.000 4.030 141 T HA 0.230 4.580 4.350 0.000 0.000 0.282 141 T C 0.693 175.170 174.700 -0.371 0.000 1.102 141 T CA -0.424 61.484 62.100 -0.319 0.000 1.138 141 T CB -0.304 68.475 68.868 -0.149 0.000 2.308 141 T HN -0.148 nan 8.240 nan 0.000 0.456 142 F N -0.483 119.495 119.950 0.046 0.000 2.362 142 F HA 0.542 5.069 4.527 0.000 0.000 0.340 142 F C 1.665 177.504 175.800 0.065 0.000 1.088 142 F CA -1.205 56.851 58.000 0.093 0.000 1.096 142 F CB -0.003 39.010 39.000 0.022 0.000 1.486 142 F HN 0.254 nan 8.300 nan 0.000 0.500 143 I N 0.124 120.866 120.570 0.286 0.000 2.439 143 I HA 0.027 4.197 4.170 0.000 0.000 0.251 143 I C -0.029 176.108 176.117 0.033 0.000 1.139 143 I CA 1.188 62.511 61.300 0.038 0.000 1.438 143 I CB 0.034 37.987 38.000 -0.078 0.000 1.085 143 I HN 0.048 nan 8.210 nan 0.000 0.427 144 V N 1.589 121.542 119.914 0.065 0.000 2.525 144 V HA 0.709 4.829 4.120 0.000 0.000 0.299 144 V C 0.608 176.745 176.094 0.073 0.000 1.034 144 V CA -0.341 61.977 62.300 0.030 0.000 0.863 144 V CB 0.352 32.157 31.823 -0.030 0.000 0.999 144 V HN 0.607 nan 8.190 nan 0.000 0.423 145 G N 5.352 114.194 108.800 0.069 0.000 2.574 145 G HA2 -0.257 3.703 3.960 0.000 0.000 0.286 145 G HA3 -0.257 3.703 3.960 0.000 0.000 0.286 145 G C -0.018 174.973 174.900 0.152 0.000 1.212 145 G CA 0.800 45.950 45.100 0.083 0.000 0.979 145 G HN 1.360 nan 8.290 nan 0.000 0.557 146 D N -0.429 120.080 120.400 0.182 0.000 2.908 146 D HA 0.454 5.094 4.640 0.000 0.000 0.361 146 D C 0.142 176.679 176.300 0.395 0.000 1.416 146 D CA 0.523 54.702 54.000 0.298 0.000 0.796 146 D CB -0.036 40.852 40.800 0.146 0.000 1.185 146 D HN 1.053 nan 8.370 nan 0.000 0.451 147 Q N -0.785 119.159 119.800 0.240 0.000 2.377 147 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 147 Q C -1.246 174.230 176.000 -0.873 0.000 1.049 147 Q CA -1.240 54.453 55.803 -0.182 0.000 0.825 147 Q CB 1.412 30.104 28.738 -0.077 0.000 1.401 147 Q HN 0.088 nan 8.270 nan 0.000 0.404 148 I N 2.271 122.107 120.570 -1.222 0.000 2.836 148 I HA 0.337 4.507 4.170 0.000 0.000 0.285 148 I C -0.556 175.251 176.117 -0.516 0.000 1.174 148 I CA 1.087 61.712 61.300 -1.125 0.000 1.405 148 I CB 1.119 38.673 38.000 -0.743 0.000 1.385 148 I HN 0.873 nan 8.210 nan 0.000 0.594 149 S N 4.946 120.371 115.700 -0.458 0.000 2.607 149 S HA 0.374 4.845 4.470 0.000 0.000 0.273 149 S C 0.507 174.943 174.600 -0.273 0.000 1.148 149 S CA -0.447 57.576 58.200 -0.296 0.000 0.833 149 S CB 0.740 63.703 63.200 -0.394 0.000 1.130 149 S HN 0.608 nan 8.310 nan 0.000 0.470 150 F N 0.414 120.292 119.950 -0.121 0.000 2.269 150 F HA 0.221 4.748 4.527 0.000 0.000 0.301 150 F C 2.199 177.969 175.800 -0.050 0.000 1.082 150 F CA 0.783 58.783 58.000 -0.001 0.000 1.360 150 F CB -1.149 37.773 39.000 -0.129 0.000 1.041 150 F HN 0.681 nan 8.300 nan 0.000 0.512 151 A N 1.069 123.319 122.820 -0.950 0.000 2.019 151 A HA 0.088 4.408 4.320 0.000 0.000 0.219 151 A C 2.472 179.881 177.584 -0.292 0.000 1.164 151 A CA 1.510 53.180 52.037 -0.613 0.000 0.644 151 A CB -1.334 17.238 19.000 -0.712 0.000 0.805 151 A HN 0.546 nan 8.150 nan 0.000 0.449 152 A N -1.030 121.599 122.820 -0.318 0.000 1.902 152 A HA -0.048 4.272 4.320 0.000 0.000 0.217 152 A C 2.051 179.517 177.584 -0.197 0.000 1.181 152 A CA 1.549 53.463 52.037 -0.204 0.000 0.623 152 A CB -0.763 18.011 19.000 -0.376 0.000 0.818 152 A HN 0.567 nan 8.150 nan 0.000 0.443 153 Y N -0.103 120.163 120.300 -0.057 0.000 2.200 153 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 153 Y C 2.361 178.235 175.900 -0.042 0.000 1.137 153 Y CA 1.156 59.224 58.100 -0.053 0.000 1.163 153 Y CB -0.831 37.580 38.460 -0.081 0.000 0.988 153 Y HN 0.467 nan 8.280 nan 0.000 0.518 154 N N 0.058 118.811 118.700 0.087 0.000 2.058 154 N HA -0.215 4.525 4.740 0.000 0.000 0.191 154 N C 1.904 177.395 175.510 -0.032 0.000 1.037 154 N CA 1.041 54.105 53.050 0.025 0.000 0.848 154 N CB -0.228 38.266 38.487 0.011 0.000 1.021 154 N HN 0.202 nan 8.380 nan 0.000 0.422 155 L N 1.183 122.358 121.223 -0.081 0.000 2.042 155 L HA -0.106 4.234 4.340 0.000 0.000 0.210 155 L C 2.115 178.952 176.870 -0.054 0.000 1.076 155 L CA 1.265 56.003 54.840 -0.171 0.000 0.749 155 L CB -0.884 41.040 42.059 -0.226 0.000 0.893 155 L HN 0.286 nan 8.230 nan 0.000 0.432 156 L N -0.019 121.247 121.223 0.072 0.000 1.989 156 L HA -0.254 4.086 4.340 0.000 0.000 0.211 156 L C 2.211 179.113 176.870 0.053 0.000 1.071 156 L CA 2.433 57.327 54.840 0.090 0.000 0.749 156 L CB -1.134 40.952 42.059 0.044 0.000 0.890 156 L HN 0.548 nan 8.230 nan 0.000 0.431 157 D N -1.042 119.390 120.400 0.054 0.000 2.123 157 D HA -0.258 4.382 4.640 0.000 0.000 0.196 157 D C 2.173 178.480 176.300 0.011 0.000 0.992 157 D CA 1.605 55.639 54.000 0.057 0.000 0.833 157 D CB -0.226 40.612 40.800 0.064 0.000 0.954 157 D HN 0.327 nan 8.370 nan 0.000 0.455 158 L N 0.140 121.345 121.223 -0.029 0.000 2.012 158 L HA -0.120 4.220 4.340 0.000 0.000 0.210 158 L C 2.205 179.117 176.870 0.071 0.000 1.073 158 L CA 1.619 56.439 54.840 -0.034 0.000 0.748 158 L CB -0.522 41.448 42.059 -0.149 0.000 0.891 158 L HN 0.209 nan 8.230 nan 0.000 0.431 159 L N -1.522 119.693 121.223 -0.013 0.000 2.093 159 L HA -0.211 4.129 4.340 0.000 0.000 0.208 159 L C 2.517 179.440 176.870 0.089 0.000 1.085 159 L CA 0.991 55.844 54.840 0.023 0.000 0.755 159 L CB -0.596 41.462 42.059 -0.002 0.000 0.904 159 L HN 0.315 nan 8.230 nan 0.000 0.435 160 L N 0.362 121.628 121.223 0.071 0.000 2.017 160 L HA -0.230 4.110 4.340 0.000 0.000 0.208 160 L C 2.606 179.515 176.870 0.064 0.000 1.073 160 L CA 1.649 56.537 54.840 0.081 0.000 0.745 160 L CB -0.531 41.589 42.059 0.101 0.000 0.894 160 L HN 0.351 nan 8.230 nan 0.000 0.432 161 I N -3.415 117.156 120.570 0.001 0.000 2.493 161 I HA -0.237 3.933 4.170 0.000 0.000 0.254 161 I C 2.032 178.079 176.117 -0.116 0.000 1.160 161 I CA 1.445 62.685 61.300 -0.099 0.000 1.445 161 I CB -0.683 37.125 38.000 -0.319 0.000 1.086 161 I HN 0.218 nan 8.210 nan 0.000 0.433 162 H N 1.158 120.217 119.070 -0.019 0.000 2.529 162 H HA 0.079 4.635 4.556 0.000 0.000 0.277 162 H C 2.023 177.414 175.328 0.105 0.000 0.999 162 H CA 0.857 56.955 56.048 0.084 0.000 1.256 162 H CB 0.108 29.917 29.762 0.079 0.000 1.402 162 H HN 0.377 nan 8.280 nan 0.000 0.566 163 E N 0.105 120.405 120.200 0.167 0.000 2.152 163 E HA -0.082 4.268 4.350 0.000 0.000 0.192 163 E C 2.096 178.760 176.600 0.107 0.000 0.983 163 E CA 0.695 57.174 56.400 0.131 0.000 0.818 163 E CB 0.149 29.912 29.700 0.105 0.000 0.758 163 E HN 0.305 nan 8.360 nan 0.000 0.467 164 V N 1.256 121.225 119.914 0.091 0.000 2.488 164 V HA -0.178 3.942 4.120 0.000 0.000 0.246 164 V C 2.356 178.508 176.094 0.097 0.000 1.046 164 V CA 0.864 63.211 62.300 0.077 0.000 1.053 164 V CB -0.317 31.541 31.823 0.058 0.000 0.679 164 V HN 0.137 nan 8.190 nan 0.000 0.458 165 L N 0.678 121.972 121.223 0.119 0.000 2.005 165 L HA 0.160 4.500 4.340 0.000 0.000 0.207 165 L C 1.260 178.215 176.870 0.142 0.000 1.072 165 L CA 2.174 57.101 54.840 0.146 0.000 0.744 165 L CB -0.330 41.826 42.059 0.163 0.000 0.895 165 L HN 0.242 nan 8.230 nan 0.000 0.433 166 A N -0.493 122.426 122.820 0.165 0.000 2.763 166 A HA 0.604 4.924 4.320 0.000 0.000 0.325 166 A C -2.550 175.116 177.584 0.136 0.000 1.209 166 A CA -1.261 50.868 52.037 0.153 0.000 0.764 166 A CB -0.072 19.044 19.000 0.192 0.000 1.120 166 A HN 0.083 nan 8.150 nan 0.000 0.463 167 P HA 0.239 nan 4.420 nan 0.000 0.262 167 P C 1.204 178.557 177.300 0.087 0.000 1.182 167 P CA 2.204 65.358 63.100 0.089 0.000 0.761 167 P CB 0.763 32.505 31.700 0.069 0.000 0.795 168 G N 2.636 111.490 108.800 0.089 0.000 2.159 168 G HA2 -0.367 3.593 3.960 0.000 0.000 0.256 168 G HA3 -0.367 3.593 3.960 0.000 0.000 0.256 168 G C 1.105 176.068 174.900 0.104 0.000 0.977 168 G CA 0.217 45.366 45.100 0.082 0.000 0.652 168 G HN 0.708 nan 8.290 nan 0.000 0.531 169 C N -1.281 118.104 119.300 0.141 0.000 2.430 169 C HA 0.420 4.880 4.460 0.000 0.000 0.288 169 C C 2.242 177.392 174.990 0.267 0.000 1.448 169 C CA 1.042 60.174 59.018 0.189 0.000 1.784 169 C CB -0.838 27.029 27.740 0.211 0.000 1.776 169 C HN 0.290 nan 8.230 nan 0.000 0.547 170 L N 0.986 122.342 121.223 0.220 0.000 2.585 170 L HA 0.193 4.533 4.340 0.000 0.000 0.226 170 L C 1.909 178.886 176.870 0.179 0.000 1.113 170 L CA 1.161 56.166 54.840 0.276 0.000 0.876 170 L CB -0.726 41.446 42.059 0.187 0.000 1.072 170 L HN 0.216 nan 8.230 nan 0.000 0.468 171 D N 0.495 120.945 120.400 0.084 0.000 2.158 171 D HA -0.159 4.481 4.640 0.000 0.000 0.197 171 D C 1.942 178.192 176.300 -0.084 0.000 0.995 171 D CA 1.505 55.511 54.000 0.010 0.000 0.846 171 D CB 0.134 40.934 40.800 -0.001 0.000 0.941 171 D HN 0.308 nan 8.370 nan 0.000 0.456 172 A N -0.525 122.156 122.820 -0.231 0.000 2.259 172 A HA 0.088 4.408 4.320 0.000 0.000 0.208 172 A C -0.024 177.053 177.584 -0.845 0.000 1.201 172 A CA -0.005 51.711 52.037 -0.535 0.000 0.824 172 A CB -0.357 18.223 19.000 -0.701 0.000 0.838 172 A HN 0.053 nan 8.150 nan 0.000 0.485 173 F N -0.257 119.702 119.950 0.014 0.000 2.686 173 F HA 0.309 4.836 4.527 0.000 0.000 0.365 173 F C -1.749 174.062 175.800 0.018 0.000 1.196 173 F CA -2.350 55.658 58.000 0.014 0.000 1.198 173 F CB 1.420 40.431 39.000 0.017 0.000 1.454 173 F HN 0.003 nan 8.300 nan 0.000 0.539 174 P HA -0.186 nan 4.420 nan 0.000 0.218 174 P C 1.713 179.068 177.300 0.092 0.000 1.148 174 P CA 1.125 64.270 63.100 0.075 0.000 0.822 174 P CB 0.794 32.514 31.700 0.034 0.000 0.784 175 L N -0.635 120.650 121.223 0.103 0.000 2.027 175 L HA -0.067 4.273 4.340 0.000 0.000 0.206 175 L C 2.828 179.761 176.870 0.106 0.000 1.074 175 L CA 1.551 56.442 54.840 0.085 0.000 0.745 175 L CB -1.753 40.342 42.059 0.061 0.000 0.898 175 L HN -0.116 nan 8.230 nan 0.000 0.433 176 L N -1.594 119.697 121.223 0.114 0.000 2.083 176 L HA -0.201 4.139 4.340 0.000 0.000 0.209 176 L C 2.451 179.420 176.870 0.164 0.000 1.083 176 L CA 1.048 55.946 54.840 0.098 0.000 0.752 176 L CB -0.580 41.505 42.059 0.044 0.000 0.899 176 L HN 0.222 nan 8.230 nan 0.000 0.433 177 S N 0.172 115.960 115.700 0.148 0.000 2.356 177 S HA -0.157 4.313 4.470 0.000 0.000 0.223 177 S C 2.223 176.883 174.600 0.101 0.000 1.032 177 S CA 1.215 59.487 58.200 0.120 0.000 1.005 177 S CB -0.343 62.917 63.200 0.100 0.000 0.867 177 S HN 0.495 nan 8.310 nan 0.000 0.449 178 A N 0.576 123.454 122.820 0.096 0.000 1.933 178 A HA -0.099 4.221 4.320 0.000 0.000 0.218 178 A C 1.924 179.556 177.584 0.081 0.000 1.175 178 A CA 1.451 53.528 52.037 0.066 0.000 0.628 178 A CB -0.913 18.119 19.000 0.052 0.000 0.814 178 A HN 0.551 nan 8.150 nan 0.000 0.444 179 Y N 0.876 121.167 120.300 -0.014 0.000 2.070 179 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 179 Y C 2.404 178.292 175.900 -0.021 0.000 1.148 179 Y CA 2.198 60.281 58.100 -0.028 0.000 1.125 179 Y CB -0.607 37.838 38.460 -0.025 0.000 0.975 179 Y HN 0.066 nan 8.280 nan 0.000 0.492 180 V N 0.342 120.311 119.914 0.091 0.000 2.282 180 V HA -0.366 3.755 4.120 0.000 0.000 0.249 180 V C 2.618 178.674 176.094 -0.063 0.000 1.057 180 V CA 2.096 64.390 62.300 -0.009 0.000 1.032 180 V CB -1.741 30.122 31.823 0.068 0.000 0.645 180 V HN 0.669 nan 8.190 nan 0.000 0.447 181 G N -0.842 107.944 108.800 -0.024 0.000 2.418 181 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 181 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 181 G C 1.717 176.578 174.900 -0.065 0.000 1.158 181 G CA 0.992 46.074 45.100 -0.030 0.000 0.771 181 G HN 0.428 nan 8.290 nan 0.000 0.545 182 R N -0.632 119.808 120.500 -0.100 0.000 2.082 182 R HA -0.047 4.293 4.340 0.000 0.000 0.234 182 R C 2.565 178.778 176.300 -0.145 0.000 1.136 182 R CA 1.328 57.351 56.100 -0.129 0.000 0.935 182 R CB -0.386 29.811 30.300 -0.172 0.000 0.842 182 R HN 0.303 nan 8.270 nan 0.000 0.430 183 L N 0.363 121.446 121.223 -0.235 0.000 2.083 183 L HA -0.112 4.228 4.340 0.000 0.000 0.209 183 L C 2.380 179.198 176.870 -0.085 0.000 1.083 183 L CA 1.615 56.339 54.840 -0.193 0.000 0.752 183 L CB -0.578 41.263 42.059 -0.362 0.000 0.899 183 L HN 0.114 nan 8.230 nan 0.000 0.433 184 S N -0.559 115.093 115.700 -0.080 0.000 2.423 184 S HA -0.101 4.369 4.470 0.000 0.000 0.231 184 S C 2.086 176.675 174.600 -0.019 0.000 1.014 184 S CA 0.914 59.093 58.200 -0.035 0.000 0.965 184 S CB -0.355 62.827 63.200 -0.030 0.000 0.785 184 S HN 0.483 nan 8.310 nan 0.000 0.495 185 A N 1.399 124.203 122.820 -0.027 0.000 2.119 185 A HA 0.072 4.392 4.320 0.000 0.000 0.217 185 A C 1.039 178.623 177.584 0.000 0.000 1.153 185 A CA 0.202 52.230 52.037 -0.014 0.000 0.692 185 A CB -0.224 18.762 19.000 -0.023 0.000 0.799 185 A HN 0.369 nan 8.150 nan 0.000 0.458 186 R N 0.480 120.984 120.500 0.007 0.000 2.473 186 R HA 0.100 4.440 4.340 0.000 0.000 0.315 186 R C -1.772 174.551 176.300 0.039 0.000 0.972 186 R CA -1.024 55.095 56.100 0.031 0.000 1.047 186 R CB -0.005 30.328 30.300 0.056 0.000 0.932 186 R HN 0.196 nan 8.270 nan 0.000 0.411 187 P HA -0.323 nan 4.420 nan 0.000 0.212 187 P C 0.480 177.811 177.300 0.051 0.000 1.128 187 P CA 1.667 64.790 63.100 0.038 0.000 0.961 187 P CB 0.172 31.892 31.700 0.034 0.000 0.782 188 K N -0.987 119.447 120.400 0.057 0.000 2.113 188 K HA -0.149 4.171 4.320 0.000 0.000 0.208 188 K C 2.203 178.860 176.600 0.095 0.000 1.047 188 K CA 1.120 57.448 56.287 0.068 0.000 0.928 188 K CB -0.777 31.756 32.500 0.056 0.000 0.716 188 K HN 0.170 nan 8.250 nan 0.000 0.446 189 L N 1.334 122.611 121.223 0.090 0.000 2.023 189 L HA -0.165 4.175 4.340 0.000 0.000 0.205 189 L C 2.597 179.531 176.870 0.108 0.000 1.073 189 L CA 1.343 56.252 54.840 0.115 0.000 0.745 189 L CB -0.237 41.884 42.059 0.104 0.000 0.900 189 L HN 0.139 nan 8.230 nan 0.000 0.435 190 K N 0.064 120.499 120.400 0.059 0.000 2.113 190 K HA -0.230 4.090 4.320 0.000 0.000 0.208 190 K C 1.848 178.465 176.600 0.029 0.000 1.047 190 K CA 1.578 57.880 56.287 0.026 0.000 0.928 190 K CB -0.104 32.408 32.500 0.020 0.000 0.716 190 K HN 0.416 nan 8.250 nan 0.000 0.446 191 A N 0.422 123.280 122.820 0.064 0.000 1.969 191 A HA -0.106 4.214 4.320 0.000 0.000 0.218 191 A C 1.917 179.560 177.584 0.098 0.000 1.169 191 A CA 1.042 53.120 52.037 0.068 0.000 0.635 191 A CB -0.639 18.407 19.000 0.077 0.000 0.810 191 A HN 0.529 nan 8.150 nan 0.000 0.445 192 F N 0.689 120.627 119.950 -0.019 0.000 2.098 192 F HA -0.030 4.497 4.527 0.000 0.000 0.294 192 F C 1.771 177.513 175.800 -0.098 0.000 1.107 192 F CA 1.433 59.424 58.000 -0.015 0.000 1.234 192 F CB -0.405 38.602 39.000 0.011 0.000 1.002 192 F HN 0.106 nan 8.300 nan 0.000 0.472 193 L N 0.090 121.105 121.223 -0.347 0.000 2.261 193 L HA -0.147 4.193 4.340 0.000 0.000 0.216 193 L C 2.188 178.898 176.870 -0.266 0.000 1.114 193 L CA 1.024 55.466 54.840 -0.664 0.000 0.777 193 L CB -0.956 40.853 42.059 -0.415 0.000 0.910 193 L HN 0.313 nan 8.230 nan 0.000 0.440 194 A N -0.923 121.820 122.820 -0.129 0.000 2.387 194 A HA 0.168 4.488 4.320 0.000 0.000 0.234 194 A C 1.045 178.615 177.584 -0.024 0.000 1.253 194 A CA 0.065 52.081 52.037 -0.035 0.000 0.894 194 A CB -0.073 18.920 19.000 -0.013 0.000 0.963 194 A HN 0.344 nan 8.150 nan 0.000 0.508 195 S N -0.787 114.874 115.700 -0.066 0.000 2.616 195 S HA 0.480 4.950 4.470 0.000 0.000 0.277 195 S C -1.987 172.603 174.600 -0.017 0.000 1.234 195 S CA -1.125 57.056 58.200 -0.033 0.000 1.028 195 S CB 1.374 64.562 63.200 -0.020 0.000 0.988 195 S HN -0.009 nan 8.310 nan 0.000 0.522 196 P HA -0.107 nan 4.420 nan 0.000 0.216 196 P C 1.402 178.707 177.300 0.008 0.000 1.150 196 P CA 1.074 64.177 63.100 0.004 0.000 0.837 196 P CB 0.049 31.753 31.700 0.006 0.000 0.786 197 E N -1.626 118.587 120.200 0.022 0.000 2.130 197 E HA -0.260 4.090 4.350 0.000 0.000 0.196 197 E C 1.763 178.401 176.600 0.063 0.000 0.998 197 E CA 1.247 57.686 56.400 0.065 0.000 0.806 197 E CB -0.336 29.440 29.700 0.127 0.000 0.738 197 E HN 0.281 nan 8.360 nan 0.000 0.459 198 Y N -0.365 119.810 120.300 -0.208 0.000 2.301 198 Y HA -0.023 4.527 4.550 0.000 0.000 0.295 198 Y C 2.001 177.819 175.900 -0.136 0.000 1.126 198 Y CA 0.807 58.749 58.100 -0.264 0.000 1.154 198 Y CB -0.016 38.042 38.460 -0.670 0.000 1.075 198 Y HN -0.138 nan 8.280 nan 0.000 0.534 199 V N 1.349 121.254 119.914 -0.016 0.000 2.407 199 V HA -0.295 3.825 4.120 0.000 0.000 0.248 199 V C 1.352 177.383 176.094 -0.106 0.000 1.055 199 V CA 2.090 64.353 62.300 -0.061 0.000 1.049 199 V CB -0.692 31.145 31.823 0.023 0.000 0.662 199 V HN 0.466 nan 8.190 nan 0.000 0.455 200 N N 0.134 118.794 118.700 -0.068 0.000 2.449 200 N HA 0.100 4.840 4.740 0.000 0.000 0.191 200 N C -0.026 175.447 175.510 -0.061 0.000 1.161 200 N CA 0.241 53.260 53.050 -0.051 0.000 0.863 200 N CB 0.237 38.712 38.487 -0.020 0.000 0.980 200 N HN 0.312 nan 8.380 nan 0.000 0.458 201 L N 2.377 123.533 121.223 -0.111 0.000 2.313 201 L HA 0.425 4.765 4.340 0.000 0.000 0.283 201 L C -2.176 174.618 176.870 -0.127 0.000 1.013 201 L CA -2.240 52.546 54.840 -0.090 0.000 0.816 201 L CB 1.618 43.636 42.059 -0.069 0.000 1.236 201 L HN -0.091 nan 8.230 nan 0.000 0.419 202 P HA 0.143 nan 4.420 nan 0.000 0.275 202 P C 1.122 178.391 177.300 -0.051 0.000 1.227 202 P CA -0.142 62.916 63.100 -0.070 0.000 0.781 202 P CB 1.131 32.800 31.700 -0.051 0.000 0.906 203 I N 1.814 122.351 120.570 -0.055 0.000 2.091 203 I HA -0.292 3.878 4.170 0.000 0.000 0.239 203 I C 0.958 177.113 176.117 0.063 0.000 1.061 203 I CA 1.916 63.215 61.300 -0.002 0.000 1.317 203 I CB -0.526 37.486 38.000 0.019 0.000 1.031 203 I HN 0.480 nan 8.210 nan 0.000 0.401 204 N N -0.741 117.973 118.700 0.024 0.000 2.619 204 N HA 0.388 5.128 4.740 0.000 0.000 0.294 204 N C 0.630 176.138 175.510 -0.003 0.000 1.279 204 N CA -0.017 53.060 53.050 0.045 0.000 0.867 204 N CB 0.965 39.416 38.487 -0.061 0.000 1.329 204 N HN 0.010 nan 8.380 nan 0.000 0.557 205 G N -0.779 108.043 108.800 0.037 0.000 2.796 205 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 205 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 205 G C 0.498 175.361 174.900 -0.063 0.000 1.146 205 G CA -0.024 45.063 45.100 -0.023 0.000 0.779 205 G HN 0.645 nan 8.290 nan 0.000 0.535 206 N N 0.393 119.016 118.700 -0.129 0.000 2.314 206 N HA 0.178 4.918 4.740 0.000 0.000 0.200 206 N C 1.407 176.790 175.510 -0.213 0.000 1.135 206 N CA 0.294 53.241 53.050 -0.172 0.000 0.835 206 N CB -0.078 38.254 38.487 -0.258 0.000 0.989 206 N HN 0.328 nan 8.380 nan 0.000 0.478 207 G N -0.019 108.663 108.800 -0.198 0.000 2.143 207 G HA2 -0.302 3.659 3.960 0.000 0.000 0.248 207 G HA3 -0.302 3.659 3.960 0.000 0.000 0.248 207 G C -0.389 174.340 174.900 -0.285 0.000 0.991 207 G CA 0.277 45.260 45.100 -0.195 0.000 0.689 207 G HN 0.498 nan 8.290 nan 0.000 0.522 208 K N 0.119 120.280 120.400 -0.399 0.000 2.259 208 K HA 0.654 4.974 4.320 0.000 0.000 0.252 208 K C 0.300 176.625 176.600 -0.458 0.000 0.936 208 K CA -0.573 55.346 56.287 -0.613 0.000 0.810 208 K CB 1.587 33.512 32.500 -0.958 0.000 1.143 208 K HN 0.610 nan 8.250 nan 0.000 0.427 209 Q N 0.000 119.579 119.800 -0.368 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 209 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481