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 2qet_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTITFDVGN ATINKYATFM ESLRNEAKDP TLKcYGIPML PDSNLTPKYV DATA SEQUENCE LVKLQDASSK TITLMLRRNN LYVMGYSDLY NGKcRYHIFN DISSTESTDV DATA SEQUENCE ENTLcPNSNS REKKAINYNS QYSTLQNKAG VSSRSQVQLG IQILNSDIGK DATA SEQUENCE ISGVSTFTDK TEAEFLLVAI QMVSEAARFK YIENQVKTNF NRAFNPNPKV DATA SEQUENCE LSLEENWGKI ALAIHNAKNG ALTSPLELKN ADDTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVSGTcQT T 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.141 176.094 0.078 0.000 1.182 1 V CA 0.000 62.355 62.300 0.091 0.000 1.235 1 V CB 0.000 31.903 31.823 0.133 0.000 1.184 2 N N 1.466 120.213 118.700 0.079 0.000 2.524 2 N HA 0.589 5.332 4.740 0.004 0.000 0.283 2 N C -0.529 175.036 175.510 0.092 0.000 1.142 2 N CA 0.064 53.159 53.050 0.075 0.000 0.984 2 N CB 1.659 40.186 38.487 0.067 0.000 1.155 2 N HN 0.767 nan 8.380 nan 0.000 0.467 3 T N 3.200 117.808 114.554 0.090 0.000 2.770 3 T HA 0.490 4.842 4.350 0.004 0.000 0.283 3 T C 0.179 174.950 174.700 0.119 0.000 0.988 3 T CA -0.389 61.774 62.100 0.106 0.000 0.957 3 T CB 0.178 69.101 68.868 0.092 0.000 0.930 3 T HN 0.308 nan 8.240 nan 0.000 0.443 4 I N 2.846 123.512 120.570 0.159 0.000 2.359 4 I HA 0.315 4.487 4.170 0.004 0.000 0.294 4 I C 0.476 176.722 176.117 0.215 0.000 0.987 4 I CA -0.571 60.852 61.300 0.205 0.000 1.225 4 I CB 1.595 39.753 38.000 0.264 0.000 1.366 4 I HN 0.460 nan 8.210 nan 0.000 0.466 5 T N 6.214 120.868 114.554 0.166 0.000 2.795 5 T HA 0.391 4.743 4.350 0.004 0.000 0.282 5 T C -0.787 173.952 174.700 0.066 0.000 0.980 5 T CA -0.213 61.944 62.100 0.095 0.000 1.012 5 T CB 0.815 69.719 68.868 0.061 0.000 0.936 5 T HN 0.228 nan 8.240 nan 0.000 0.457 6 F N 3.548 123.313 119.950 -0.307 0.000 2.427 6 F HA 0.378 4.907 4.527 0.003 0.000 0.348 6 F C -0.348 175.321 175.800 -0.218 0.000 1.125 6 F CA -1.989 55.728 58.000 -0.472 0.000 0.989 6 F CB 1.128 39.377 39.000 -1.252 0.000 1.165 6 F HN 0.373 nan 8.300 nan 0.000 0.442 7 D N 5.710 125.733 120.400 -0.628 0.000 2.435 7 D HA 0.139 4.782 4.640 0.004 0.000 0.230 7 D C 0.990 176.766 176.300 -0.873 0.000 1.215 7 D CA 0.142 53.814 54.000 -0.548 0.000 0.947 7 D CB 0.859 41.507 40.800 -0.254 0.000 1.048 7 D HN 0.386 nan 8.370 nan 0.000 0.512 8 V N 3.671 123.114 119.914 -0.785 0.000 2.427 8 V HA -0.086 4.037 4.120 0.004 0.000 0.248 8 V C 2.454 178.367 176.094 -0.301 0.000 1.051 8 V CA 1.903 63.852 62.300 -0.584 0.000 1.048 8 V CB -0.569 31.078 31.823 -0.293 0.000 0.666 8 V HN 0.648 nan 8.190 nan 0.000 0.456 9 G N -0.208 108.454 108.800 -0.231 0.000 2.484 9 G HA2 -0.214 3.749 3.960 0.004 0.000 0.218 9 G HA3 -0.214 3.749 3.960 0.004 0.000 0.218 9 G C 1.067 175.907 174.900 -0.100 0.000 1.130 9 G CA 0.774 45.793 45.100 -0.135 0.000 0.784 9 G HN 0.533 nan 8.290 nan 0.000 0.543 10 N N 0.028 118.660 118.700 -0.113 0.000 2.497 10 N HA 0.419 5.161 4.740 0.004 0.000 0.284 10 N C 0.186 175.688 175.510 -0.013 0.000 1.459 10 N CA -0.217 52.804 53.050 -0.049 0.000 0.899 10 N CB 0.322 38.786 38.487 -0.039 0.000 1.316 10 N HN 0.211 nan 8.380 nan 0.000 0.500 11 A N 0.084 122.907 122.820 0.006 0.000 2.351 11 A HA 0.586 4.908 4.320 0.004 0.000 0.257 11 A C 0.558 178.359 177.584 0.361 0.000 1.087 11 A CA 0.053 52.204 52.037 0.191 0.000 0.798 11 A CB 0.162 19.314 19.000 0.254 0.000 1.033 11 A HN 0.431 nan 8.150 nan 0.000 0.488 12 T N -1.233 113.521 114.554 0.333 0.000 2.883 12 T HA 0.542 4.895 4.350 0.004 0.000 0.296 12 T C 0.941 175.381 174.700 -0.432 0.000 1.117 12 T CA -0.490 61.639 62.100 0.048 0.000 1.006 12 T CB 0.623 69.498 68.868 0.012 0.000 1.191 12 T HN 0.324 nan 8.240 nan 0.000 0.508 13 I N 1.016 121.054 120.570 -0.887 0.000 2.163 13 I HA -0.210 3.963 4.170 0.004 0.000 0.243 13 I C 2.325 178.289 176.117 -0.256 0.000 1.085 13 I CA 1.392 62.181 61.300 -0.853 0.000 1.347 13 I CB -0.397 37.258 38.000 -0.576 0.000 1.044 13 I HN 0.614 nan 8.210 nan 0.000 0.408 14 N N 0.917 119.535 118.700 -0.137 0.000 2.120 14 N HA -0.150 4.592 4.740 0.004 0.000 0.188 14 N C 1.740 177.279 175.510 0.048 0.000 1.024 14 N CA 1.236 54.268 53.050 -0.030 0.000 0.852 14 N CB -0.186 38.290 38.487 -0.018 0.000 1.003 14 N HN 0.339 nan 8.380 nan 0.000 0.424 15 K N -0.586 119.885 120.400 0.118 0.000 2.097 15 K HA -0.122 4.200 4.320 0.004 0.000 0.205 15 K C 1.844 178.654 176.600 0.350 0.000 1.050 15 K CA 0.815 57.246 56.287 0.241 0.000 0.938 15 K CB -0.218 32.457 32.500 0.292 0.000 0.718 15 K HN 0.189 nan 8.250 nan 0.000 0.442 16 Y N 1.452 121.874 120.300 0.203 0.000 2.200 16 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 16 Y C 2.171 178.091 175.900 0.033 0.000 1.137 16 Y CA 1.099 59.244 58.100 0.075 0.000 1.163 16 Y CB -0.398 38.181 38.460 0.198 0.000 0.988 16 Y HN 0.030 nan 8.280 nan 0.000 0.518 17 A N -0.796 122.029 122.820 0.010 0.000 1.908 17 A HA -0.217 4.106 4.320 0.004 0.000 0.218 17 A C 2.247 179.773 177.584 -0.097 0.000 1.181 17 A CA 2.410 54.393 52.037 -0.090 0.000 0.627 17 A CB -1.336 17.648 19.000 -0.026 0.000 0.818 17 A HN 0.492 nan 8.150 nan 0.000 0.445 18 T N -0.781 113.769 114.554 -0.006 0.000 2.777 18 T HA -0.102 4.251 4.350 0.004 0.000 0.266 18 T C 1.587 176.303 174.700 0.028 0.000 1.040 18 T CA 1.417 63.529 62.100 0.021 0.000 1.141 18 T CB -0.386 68.527 68.868 0.075 0.000 0.868 18 T HN 0.498 nan 8.240 nan 0.000 0.444 19 F N 2.134 122.004 119.950 -0.132 0.000 2.091 19 F HA -0.137 4.392 4.527 0.004 0.000 0.299 19 F C 2.079 177.726 175.800 -0.255 0.000 1.103 19 F CA 1.289 59.175 58.000 -0.190 0.000 1.228 19 F CB -0.509 38.276 39.000 -0.358 0.000 0.984 19 F HN 0.006 nan 8.300 nan 0.000 0.477 20 M N 0.305 119.518 119.600 -0.646 0.000 2.117 20 M HA -0.206 4.277 4.480 0.004 0.000 0.262 20 M C 2.291 178.365 176.300 -0.377 0.000 1.065 20 M CA 1.829 56.728 55.300 -0.668 0.000 1.114 20 M CB -1.415 30.847 32.600 -0.562 0.000 1.361 20 M HN 0.396 nan 8.290 nan 0.000 0.408 21 E N -0.085 119.975 120.200 -0.233 0.000 2.058 21 E HA -0.157 4.196 4.350 0.004 0.000 0.194 21 E C 1.927 178.459 176.600 -0.113 0.000 0.997 21 E CA 1.737 58.057 56.400 -0.133 0.000 0.801 21 E CB 0.220 29.874 29.700 -0.076 0.000 0.746 21 E HN 0.377 nan 8.360 nan 0.000 0.450 22 S N 0.649 116.288 115.700 -0.102 0.000 2.368 22 S HA -0.145 4.328 4.470 0.004 0.000 0.224 22 S C 1.812 176.360 174.600 -0.087 0.000 1.029 22 S CA 0.940 59.111 58.200 -0.049 0.000 0.988 22 S CB -0.289 62.929 63.200 0.029 0.000 0.838 22 S HN 0.267 nan 8.310 nan 0.000 0.462 23 L N 2.208 123.306 121.223 -0.209 0.000 2.027 23 L HA 0.012 4.355 4.340 0.004 0.000 0.206 23 L C 2.177 178.958 176.870 -0.148 0.000 1.074 23 L CA 1.669 56.381 54.840 -0.214 0.000 0.745 23 L CB -0.554 41.234 42.059 -0.451 0.000 0.898 23 L HN 0.111 nan 8.230 nan 0.000 0.433 24 R N -0.523 119.879 120.500 -0.163 0.000 2.081 24 R HA -0.136 4.207 4.340 0.004 0.000 0.235 24 R C 2.005 178.274 176.300 -0.052 0.000 1.131 24 R CA 1.452 57.495 56.100 -0.097 0.000 0.960 24 R CB -0.585 29.658 30.300 -0.095 0.000 0.856 24 R HN 0.445 nan 8.270 nan 0.000 0.436 25 N N 0.605 119.275 118.700 -0.050 0.000 2.244 25 N HA -0.156 4.586 4.740 0.004 0.000 0.183 25 N C 1.669 177.173 175.510 -0.011 0.000 1.016 25 N CA 1.074 54.110 53.050 -0.023 0.000 0.866 25 N CB -0.017 38.458 38.487 -0.019 0.000 0.980 25 N HN 0.239 nan 8.380 nan 0.000 0.430 26 E N 0.794 120.986 120.200 -0.012 0.000 2.076 26 E HA 0.088 4.441 4.350 0.004 0.000 0.190 26 E C 1.721 178.324 176.600 0.005 0.000 0.979 26 E CA 1.111 57.513 56.400 0.004 0.000 0.807 26 E CB -0.219 29.490 29.700 0.015 0.000 0.761 26 E HN 0.253 nan 8.360 nan 0.000 0.454 27 A N 1.434 124.254 122.820 -0.001 0.000 1.930 27 A HA -0.052 4.270 4.320 0.004 0.000 0.215 27 A C 0.995 178.591 177.584 0.019 0.000 1.176 27 A CA 0.944 52.988 52.037 0.012 0.000 0.632 27 A CB -0.715 18.291 19.000 0.010 0.000 0.819 27 A HN 0.327 nan 8.150 nan 0.000 0.445 28 K N 1.116 121.526 120.400 0.017 0.000 2.440 28 K HA 0.048 4.370 4.320 0.004 0.000 0.270 28 K C -0.666 175.949 176.600 0.025 0.000 0.980 28 K CA 0.082 56.387 56.287 0.030 0.000 0.953 28 K CB 0.191 32.705 32.500 0.024 0.000 0.925 28 K HN 0.207 nan 8.250 nan 0.000 0.497 29 D N 2.113 122.535 120.400 0.037 0.000 2.449 29 D HA -0.005 4.637 4.640 0.004 0.000 0.236 29 D C -1.551 174.761 176.300 0.021 0.000 1.149 29 D CA -1.299 52.718 54.000 0.028 0.000 0.878 29 D CB 0.856 41.687 40.800 0.053 0.000 1.198 29 D HN 0.349 nan 8.370 nan 0.000 0.446 30 P HA -0.073 nan 4.420 nan 0.000 0.222 30 P C 0.611 177.919 177.300 0.012 0.000 1.147 30 P CA 1.376 64.482 63.100 0.009 0.000 0.790 30 P CB 0.191 31.894 31.700 0.005 0.000 0.780 31 T N -6.114 108.451 114.554 0.017 0.000 3.048 31 T HA 0.188 4.540 4.350 0.004 0.000 0.254 31 T C 0.614 175.326 174.700 0.021 0.000 0.942 31 T CA -0.240 61.869 62.100 0.015 0.000 0.931 31 T CB -0.646 68.229 68.868 0.011 0.000 1.220 31 T HN -0.116 nan 8.240 nan 0.000 0.503 32 L N 3.177 124.423 121.223 0.039 0.000 2.490 32 L HA 0.409 4.752 4.340 0.004 0.000 0.274 32 L C 0.094 176.987 176.870 0.039 0.000 1.201 32 L CA 0.209 55.078 54.840 0.048 0.000 0.869 32 L CB 0.244 42.358 42.059 0.092 0.000 1.123 32 L HN 0.487 nan 8.230 nan 0.000 0.484 33 K N 2.188 122.601 120.400 0.022 0.000 2.597 33 K HA 0.675 4.997 4.320 0.004 0.000 0.282 33 K C -1.920 174.678 176.600 -0.003 0.000 0.975 33 K CA -0.913 55.385 56.287 0.018 0.000 0.867 33 K CB 1.673 34.179 32.500 0.009 0.000 1.465 33 K HN 0.441 nan 8.250 nan 0.000 0.417 34 c N 1.260 119.873 118.600 0.021 0.000 2.547 34 c HA 0.448 5.020 4.570 0.004 0.000 0.313 34 c C -0.611 173.539 174.090 0.100 0.000 1.191 34 c CA -0.502 55.828 56.329 0.002 0.000 1.474 34 c CB -0.673 41.882 42.510 0.074 0.000 2.081 34 c HN 0.982 nan 8.230 nan 0.000 0.476 35 Y N 1.446 121.730 120.300 -0.027 0.000 3.491 35 Y HA -0.230 4.322 4.550 0.004 0.000 0.215 35 Y C 1.595 177.494 175.900 -0.001 0.000 1.219 35 Y CA 1.963 60.054 58.100 -0.014 0.000 1.485 35 Y CB -1.533 36.920 38.460 -0.011 0.000 1.450 35 Y HN 1.476 nan 8.280 nan 0.000 0.603 36 G N -0.824 108.007 108.800 0.051 0.000 2.179 36 G HA2 -0.336 3.626 3.960 0.004 0.000 0.260 36 G HA3 -0.336 3.626 3.960 0.004 0.000 0.260 36 G C 0.132 175.066 174.900 0.057 0.000 0.977 36 G CA 0.110 45.238 45.100 0.047 0.000 0.641 36 G HN 0.525 nan 8.290 nan 0.000 0.533 37 I N 3.195 123.810 120.570 0.076 0.000 2.315 37 I HA 0.326 4.498 4.170 0.004 0.000 0.291 37 I C -1.696 174.453 176.117 0.054 0.000 1.006 37 I CA -2.482 58.860 61.300 0.069 0.000 1.265 37 I CB 1.454 39.506 38.000 0.086 0.000 1.387 37 I HN -0.113 nan 8.210 nan 0.000 0.475 38 P HA 0.054 nan 4.420 nan 0.000 0.268 38 P C -0.850 176.484 177.300 0.056 0.000 1.205 38 P CA -0.212 62.913 63.100 0.042 0.000 0.771 38 P CB 0.989 32.709 31.700 0.033 0.000 0.858 39 M N 3.362 122.999 119.600 0.061 0.000 2.436 39 M HA 0.324 4.806 4.480 0.004 0.000 0.331 39 M C -0.567 175.797 176.300 0.108 0.000 1.135 39 M CA -1.155 54.192 55.300 0.078 0.000 0.987 39 M CB 1.080 33.721 32.600 0.068 0.000 1.687 39 M HN 0.156 nan 8.290 nan 0.000 0.445 40 L N 5.391 126.698 121.223 0.140 0.000 2.467 40 L HA 0.311 4.654 4.340 0.004 0.000 0.270 40 L C -1.974 174.991 176.870 0.159 0.000 1.205 40 L CA -1.540 53.388 54.840 0.146 0.000 0.828 40 L CB 0.013 42.190 42.059 0.196 0.000 1.101 40 L HN 0.546 nan 8.230 nan 0.000 0.479 41 P HA 0.069 nan 4.420 nan 0.000 0.278 41 P C -1.143 175.924 177.300 -0.389 0.000 1.266 41 P CA -0.591 62.465 63.100 -0.074 0.000 0.807 41 P CB 0.582 32.230 31.700 -0.086 0.000 1.094 42 D N -0.544 119.413 120.400 -0.738 0.000 2.354 42 D HA -0.067 4.576 4.640 0.004 0.000 0.238 42 D C 0.892 176.919 176.300 -0.455 0.000 1.250 42 D CA 0.072 53.472 54.000 -0.999 0.000 0.911 42 D CB 0.348 40.689 40.800 -0.766 0.000 1.163 42 D HN 0.332 nan 8.370 nan 0.000 0.456 43 S N 0.399 115.888 115.700 -0.352 0.000 2.555 43 S HA -0.089 4.384 4.470 0.004 0.000 0.230 43 S C 1.021 175.511 174.600 -0.183 0.000 0.978 43 S CA 0.480 58.554 58.200 -0.210 0.000 0.934 43 S CB -0.566 62.550 63.200 -0.140 0.000 0.766 43 S HN 0.598 nan 8.310 nan 0.000 0.533 44 N N 0.237 118.828 118.700 -0.182 0.000 2.356 44 N HA 0.279 5.021 4.740 0.004 0.000 0.178 44 N C -0.120 175.312 175.510 -0.131 0.000 1.075 44 N CA -0.234 52.735 53.050 -0.135 0.000 0.889 44 N CB 0.047 38.471 38.487 -0.106 0.000 0.999 44 N HN 0.237 nan 8.380 nan 0.000 0.464 45 L N 2.099 123.234 121.223 -0.147 0.000 2.490 45 L HA 0.101 4.444 4.340 0.004 0.000 0.274 45 L C 0.457 177.253 176.870 -0.122 0.000 1.201 45 L CA 0.354 55.125 54.840 -0.116 0.000 0.869 45 L CB 0.323 42.318 42.059 -0.108 0.000 1.123 45 L HN 0.135 nan 8.230 nan 0.000 0.484 46 T N 3.584 118.084 114.554 -0.090 0.000 2.895 46 T HA 0.698 5.050 4.350 0.004 0.000 0.283 46 T C -2.307 172.360 174.700 -0.054 0.000 1.014 46 T CA -1.658 60.392 62.100 -0.084 0.000 1.037 46 T CB 1.067 69.901 68.868 -0.057 0.000 1.006 46 T HN 0.619 nan 8.240 nan 0.000 0.468 47 P HA 0.248 nan 4.420 nan 0.000 0.268 47 P C 0.071 177.281 177.300 -0.151 0.000 1.205 47 P CA -0.457 62.609 63.100 -0.056 0.000 0.771 47 P CB 0.926 32.630 31.700 0.007 0.000 0.858 48 K N 0.923 121.124 120.400 -0.331 0.000 2.459 48 K HA 0.039 4.362 4.320 0.004 0.000 0.193 48 K C -0.124 176.034 176.600 -0.738 0.000 1.030 48 K CA 0.684 56.593 56.287 -0.629 0.000 1.026 48 K CB -0.095 31.803 32.500 -1.003 0.000 0.809 48 K HN 0.483 nan 8.250 nan 0.000 0.504 49 Y N -1.143 119.174 120.300 0.028 0.000 2.581 49 Y HA 0.421 4.973 4.550 0.004 0.000 0.345 49 Y C -0.360 175.568 175.900 0.047 0.000 1.036 49 Y CA -1.450 56.677 58.100 0.044 0.000 1.042 49 Y CB 1.569 40.057 38.460 0.047 0.000 1.289 49 Y HN -0.433 nan 8.280 nan 0.000 0.471 50 V N 2.903 122.955 119.914 0.230 0.000 2.709 50 V HA 0.477 4.599 4.120 0.004 0.000 0.308 50 V C -0.682 175.509 176.094 0.163 0.000 1.062 50 V CA -0.987 61.407 62.300 0.157 0.000 0.901 50 V CB 2.044 33.933 31.823 0.110 0.000 1.003 50 V HN 0.562 nan 8.190 nan 0.000 0.425 51 L N 3.877 125.187 121.223 0.146 0.000 2.322 51 L HA 0.709 5.052 4.340 0.004 0.000 0.279 51 L C -0.757 176.212 176.870 0.165 0.000 1.036 51 L CA -0.845 54.081 54.840 0.144 0.000 0.807 51 L CB 1.953 44.085 42.059 0.122 0.000 1.226 51 L HN 0.364 nan 8.230 nan 0.000 0.433 52 V N 3.036 123.061 119.914 0.185 0.000 2.409 52 V HA 0.263 4.386 4.120 0.004 0.000 0.290 52 V C -0.132 176.073 176.094 0.185 0.000 1.017 52 V CA -0.735 61.704 62.300 0.232 0.000 0.841 52 V CB 1.718 33.724 31.823 0.304 0.000 1.003 52 V HN 0.629 nan 8.190 nan 0.000 0.426 53 K N 5.816 126.305 120.400 0.148 0.000 2.253 53 K HA 0.601 4.924 4.320 0.004 0.000 0.277 53 K C -1.059 175.578 176.600 0.061 0.000 1.053 53 K CA -0.527 55.822 56.287 0.102 0.000 0.892 53 K CB 0.791 33.340 32.500 0.081 0.000 1.102 53 K HN 0.610 nan 8.250 nan 0.000 0.469 54 L N 4.705 125.965 121.223 0.062 0.000 2.275 54 L HA 0.307 4.649 4.340 0.004 0.000 0.288 54 L C -0.110 176.740 176.870 -0.035 0.000 1.046 54 L CA -0.569 54.282 54.840 0.018 0.000 0.805 54 L CB 1.504 43.619 42.059 0.093 0.000 1.193 54 L HN 0.576 nan 8.230 nan 0.000 0.426 55 Q N 2.457 122.193 119.800 -0.107 0.000 2.322 55 Q HA 0.231 4.574 4.340 0.004 0.000 0.265 55 Q C -0.835 175.085 176.000 -0.134 0.000 0.985 55 Q CA -0.878 54.861 55.803 -0.105 0.000 0.849 55 Q CB 2.467 31.141 28.738 -0.108 0.000 1.274 55 Q HN 0.597 nan 8.270 nan 0.000 0.449 56 D N 1.014 121.353 120.400 -0.102 0.000 2.478 56 D HA 0.220 4.863 4.640 0.004 0.000 0.274 56 D C 0.431 176.676 176.300 -0.091 0.000 1.234 56 D CA -0.440 53.499 54.000 -0.102 0.000 1.069 56 D CB 0.583 41.328 40.800 -0.091 0.000 1.113 56 D HN 0.433 nan 8.370 nan 0.000 0.571 57 A N -0.734 122.039 122.820 -0.079 0.000 2.067 57 A HA 0.001 4.324 4.320 0.004 0.000 0.217 57 A C 1.817 179.371 177.584 -0.050 0.000 1.156 57 A CA 1.383 53.381 52.037 -0.064 0.000 0.683 57 A CB -0.682 18.284 19.000 -0.057 0.000 0.808 57 A HN 0.525 nan 8.150 nan 0.000 0.455 58 S N -1.468 114.203 115.700 -0.049 0.000 2.582 58 S HA 0.263 4.736 4.470 0.004 0.000 0.234 58 S C 0.576 175.156 174.600 -0.033 0.000 0.961 58 S CA 0.845 59.023 58.200 -0.036 0.000 0.953 58 S CB -0.556 62.624 63.200 -0.033 0.000 0.800 58 S HN 0.677 nan 8.310 nan 0.000 0.471 59 S N 0.524 116.199 115.700 -0.041 0.000 3.261 59 S HA -0.113 4.360 4.470 0.004 0.000 0.287 59 S C 0.111 174.694 174.600 -0.029 0.000 1.281 59 S CA 0.814 58.993 58.200 -0.036 0.000 1.053 59 S CB -1.135 62.051 63.200 -0.024 0.000 1.251 59 S HN 0.612 nan 8.310 nan 0.000 0.659 60 K N 2.436 122.815 120.400 -0.035 0.000 2.414 60 K HA 0.351 4.673 4.320 0.004 0.000 0.272 60 K C 0.813 177.389 176.600 -0.040 0.000 0.993 60 K CA 0.646 56.913 56.287 -0.032 0.000 0.964 60 K CB 0.389 32.861 32.500 -0.046 0.000 0.925 60 K HN 0.623 nan 8.250 nan 0.000 0.487 61 T N -1.381 113.159 114.554 -0.024 0.000 2.906 61 T HA 0.753 5.105 4.350 0.004 0.000 0.295 61 T C -0.015 174.679 174.700 -0.011 0.000 1.075 61 T CA -0.909 61.181 62.100 -0.016 0.000 1.005 61 T CB 1.124 69.998 68.868 0.010 0.000 1.136 61 T HN 0.383 nan 8.240 nan 0.000 0.498 62 I N 1.324 121.894 120.570 0.001 0.000 2.533 62 I HA 0.397 4.569 4.170 0.004 0.000 0.290 62 I C -0.439 175.750 176.117 0.120 0.000 1.056 62 I CA -0.822 60.503 61.300 0.040 0.000 1.057 62 I CB 2.695 40.640 38.000 -0.091 0.000 1.240 62 I HN 0.704 nan 8.210 nan 0.000 0.423 63 T N 6.797 121.455 114.554 0.173 0.000 2.758 63 T HA 0.541 4.894 4.350 0.004 0.000 0.285 63 T C -0.101 174.737 174.700 0.230 0.000 0.981 63 T CA -0.449 61.758 62.100 0.177 0.000 0.965 63 T CB 0.660 69.614 68.868 0.144 0.000 0.927 63 T HN 0.244 nan 8.240 nan 0.000 0.448 64 L N 3.359 124.712 121.223 0.217 0.000 2.375 64 L HA 0.585 4.927 4.340 0.004 0.000 0.271 64 L C 0.195 177.176 176.870 0.184 0.000 1.107 64 L CA -0.718 54.257 54.840 0.224 0.000 0.806 64 L CB 1.065 43.237 42.059 0.189 0.000 1.146 64 L HN 0.498 nan 8.230 nan 0.000 0.447 65 M N 3.331 123.034 119.600 0.171 0.000 2.167 65 M HA 0.465 4.948 4.480 0.004 0.000 0.333 65 M C -1.629 174.768 176.300 0.162 0.000 1.030 65 M CA -0.624 54.754 55.300 0.130 0.000 0.963 65 M CB 1.143 33.773 32.600 0.049 0.000 1.589 65 M HN 0.326 nan 8.290 nan 0.000 0.431 66 L N 4.598 125.931 121.223 0.183 0.000 2.317 66 L HA 0.565 4.907 4.340 0.004 0.000 0.281 66 L C -0.022 177.018 176.870 0.283 0.000 1.024 66 L CA -0.242 54.719 54.840 0.201 0.000 0.810 66 L CB 1.643 43.791 42.059 0.148 0.000 1.240 66 L HN 0.664 nan 8.230 nan 0.000 0.427 67 R N 1.975 122.654 120.500 0.298 0.000 2.347 67 R HA 0.195 4.538 4.340 0.004 0.000 0.304 67 R C 1.114 177.519 176.300 0.174 0.000 1.072 67 R CA -0.103 56.182 56.100 0.309 0.000 0.980 67 R CB 0.543 31.007 30.300 0.272 0.000 0.986 67 R HN 0.589 nan 8.270 nan 0.000 0.448 68 R N 2.257 122.803 120.500 0.076 0.000 2.092 68 R HA -0.170 4.172 4.340 0.004 0.000 0.231 68 R C 1.891 178.232 176.300 0.068 0.000 1.119 68 R CA 1.554 57.681 56.100 0.046 0.000 0.970 68 R CB -0.189 30.096 30.300 -0.026 0.000 0.864 68 R HN 0.702 nan 8.270 nan 0.000 0.440 69 N N 1.285 120.008 118.700 0.037 0.000 2.223 69 N HA -0.165 4.577 4.740 0.004 0.000 0.185 69 N C 0.406 176.024 175.510 0.180 0.000 1.016 69 N CA 1.663 54.741 53.050 0.048 0.000 0.863 69 N CB 0.070 38.537 38.487 -0.034 0.000 0.983 69 N HN 0.312 nan 8.380 nan 0.000 0.429 70 N N -0.508 118.339 118.700 0.246 0.000 2.118 70 N HA 0.042 4.785 4.740 0.004 0.000 0.226 70 N C 0.375 176.143 175.510 0.430 0.000 1.305 70 N CA -0.300 53.017 53.050 0.444 0.000 0.890 70 N CB -0.119 38.594 38.487 0.376 0.000 1.118 70 N HN 0.012 nan 8.380 nan 0.000 0.511 71 L N -0.165 121.210 121.223 0.253 0.000 4.179 71 L HA -0.244 4.098 4.340 0.004 0.000 0.418 71 L C -1.025 175.909 176.870 0.107 0.000 1.168 71 L CA 0.638 55.545 54.840 0.112 0.000 0.972 71 L CB -2.001 40.025 42.059 -0.056 0.000 2.005 71 L HN 0.293 nan 8.230 nan 0.000 0.935 72 Y N -0.965 119.361 120.300 0.043 0.000 2.425 72 Y HA 0.332 4.885 4.550 0.004 0.000 0.331 72 Y C 0.891 176.840 175.900 0.080 0.000 1.157 72 Y CA -0.134 57.982 58.100 0.027 0.000 1.372 72 Y CB 0.622 39.097 38.460 0.026 0.000 1.253 72 Y HN -0.157 nan 8.280 nan 0.000 0.536 73 V N 6.624 126.610 119.914 0.121 0.000 2.479 73 V HA -0.085 4.037 4.120 0.004 0.000 0.281 73 V C 0.851 177.180 176.094 0.392 0.000 1.031 73 V CA 0.478 62.916 62.300 0.230 0.000 1.038 73 V CB 0.412 32.359 31.823 0.208 0.000 0.981 73 V HN 0.912 nan 8.190 nan 0.000 0.478 74 M N 3.428 123.236 119.600 0.346 0.000 2.501 74 M HA 0.360 4.843 4.480 0.004 0.000 0.261 74 M C 0.957 177.473 176.300 0.360 0.000 1.129 74 M CA 0.896 56.413 55.300 0.363 0.000 1.126 74 M CB 0.430 33.145 32.600 0.192 0.000 1.359 74 M HN 0.834 nan 8.290 nan 0.000 0.471 75 G N -0.324 108.617 108.800 0.235 0.000 2.315 75 G HA2 0.383 4.346 3.960 0.004 0.000 0.294 75 G HA3 0.383 4.346 3.960 0.004 0.000 0.294 75 G C -2.269 172.744 174.900 0.189 0.000 1.300 75 G CA -0.871 44.268 45.100 0.064 0.000 0.843 75 G HN 0.271 nan 8.290 nan 0.000 0.527 76 Y N -1.367 118.968 120.300 0.058 0.000 2.638 76 Y HA 0.860 5.413 4.550 0.004 0.000 0.335 76 Y C -0.159 175.851 175.900 0.183 0.000 1.155 76 Y CA -0.831 57.325 58.100 0.094 0.000 1.046 76 Y CB 1.391 39.893 38.460 0.070 0.000 1.303 76 Y HN 1.290 nan 8.280 nan 0.000 0.460 77 S N 0.537 116.420 115.700 0.305 0.000 2.599 77 S HA 0.830 5.303 4.470 0.004 0.000 0.294 77 S C -1.633 173.151 174.600 0.306 0.000 1.094 77 S CA -0.438 57.928 58.200 0.276 0.000 0.931 77 S CB 2.530 65.847 63.200 0.195 0.000 1.093 77 S HN 1.050 nan 8.310 nan 0.000 0.488 78 D N 0.000 120.572 120.400 0.286 0.000 2.583 78 D HA 0.371 5.014 4.640 0.004 0.000 0.248 78 D C -1.247 175.163 176.300 0.183 0.000 1.209 78 D CA -0.706 53.422 54.000 0.214 0.000 0.848 78 D CB 1.430 42.356 40.800 0.210 0.000 1.431 78 D HN 0.572 nan 8.370 nan 0.000 0.436 79 L N 1.376 122.685 121.223 0.144 0.000 2.265 79 L HA 0.574 4.916 4.340 0.004 0.000 0.288 79 L C -1.641 175.348 176.870 0.198 0.000 1.058 79 L CA -0.174 54.744 54.840 0.131 0.000 0.809 79 L CB 0.423 42.535 42.059 0.088 0.000 1.179 79 L HN 0.450 nan 8.230 nan 0.000 0.429 80 Y N 4.988 125.314 120.300 0.043 0.000 2.479 80 Y HA 0.272 4.825 4.550 0.004 0.000 0.338 80 Y C 0.411 176.319 175.900 0.014 0.000 1.055 80 Y CA -1.235 56.886 58.100 0.034 0.000 1.023 80 Y CB 1.150 39.638 38.460 0.047 0.000 1.287 80 Y HN 0.795 nan 8.280 nan 0.000 0.447 81 N N 3.322 121.642 118.700 -0.634 0.000 2.710 81 N HA -0.190 4.552 4.740 0.004 0.000 0.249 81 N C 0.751 176.113 175.510 -0.246 0.000 1.059 81 N CA 2.352 55.032 53.050 -0.616 0.000 0.720 81 N CB -1.146 36.897 38.487 -0.741 0.000 0.983 81 N HN 1.728 nan 8.380 nan 0.000 0.544 82 G N -1.850 106.866 108.800 -0.140 0.000 2.179 82 G HA2 -0.335 3.628 3.960 0.004 0.000 0.260 82 G HA3 -0.335 3.628 3.960 0.004 0.000 0.260 82 G C 0.083 174.964 174.900 -0.032 0.000 0.977 82 G CA 0.867 45.927 45.100 -0.067 0.000 0.641 82 G HN 0.648 nan 8.290 nan 0.000 0.533 83 K N -0.839 119.547 120.400 -0.022 0.000 2.281 83 K HA 0.588 4.911 4.320 0.004 0.000 0.242 83 K C -0.107 176.521 176.600 0.047 0.000 0.971 83 K CA -0.620 55.673 56.287 0.010 0.000 0.834 83 K CB 2.167 34.666 32.500 -0.002 0.000 1.181 83 K HN 0.193 nan 8.250 nan 0.000 0.435 84 c N 2.329 120.967 118.600 0.064 0.000 2.555 84 c HA 0.247 4.820 4.570 0.004 0.000 0.385 84 c C 0.224 174.378 174.090 0.108 0.000 1.296 84 c CA -0.246 56.140 56.329 0.096 0.000 1.757 84 c CB -0.929 41.641 42.510 0.099 0.000 2.445 84 c HN 0.690 nan 8.230 nan 0.000 0.571 85 R N 4.897 125.446 120.500 0.080 0.000 2.255 85 R HA 0.479 4.821 4.340 0.004 0.000 0.326 85 R C -1.197 175.053 176.300 -0.083 0.000 0.986 85 R CA -0.421 55.628 56.100 -0.084 0.000 0.847 85 R CB 0.595 30.842 30.300 -0.089 0.000 1.111 85 R HN 0.839 nan 8.270 nan 0.000 0.452 86 Y N 1.493 121.659 120.300 -0.223 0.000 2.331 86 Y HA 0.435 4.987 4.550 0.004 0.000 0.338 86 Y C -0.775 174.917 175.900 -0.348 0.000 0.992 86 Y CA -0.968 57.019 58.100 -0.188 0.000 1.121 86 Y CB 1.112 39.503 38.460 -0.115 0.000 1.184 86 Y HN 0.425 nan 8.280 nan 0.000 0.469 87 H N 6.006 124.873 119.070 -0.337 0.000 2.685 87 H HA 0.478 5.037 4.556 0.004 0.000 0.307 87 H C -0.845 174.256 175.328 -0.380 0.000 1.017 87 H CA -0.599 55.144 56.048 -0.508 0.000 1.237 87 H CB 1.413 30.570 29.762 -1.009 0.000 1.409 87 H HN 0.661 nan 8.280 nan 0.000 0.488 88 I N 2.937 123.441 120.570 -0.110 0.000 2.412 88 I HA 0.154 4.326 4.170 0.004 0.000 0.296 88 I C 0.098 176.171 176.117 -0.073 0.000 0.987 88 I CA -0.843 60.428 61.300 -0.049 0.000 1.180 88 I CB 1.216 39.250 38.000 0.057 0.000 1.340 88 I HN 0.272 nan 8.210 nan 0.000 0.455 89 F N 3.985 123.938 119.950 0.005 0.000 2.545 89 F HA -0.039 4.490 4.527 0.004 0.000 0.348 89 F C 1.675 177.466 175.800 -0.015 0.000 1.163 89 F CA 0.056 58.041 58.000 -0.024 0.000 1.331 89 F CB 0.296 39.312 39.000 0.028 0.000 1.138 89 F HN 0.574 nan 8.300 nan 0.000 0.602 90 N N 0.605 119.430 118.700 0.208 0.000 2.383 90 N HA -0.083 4.659 4.740 0.004 0.000 0.192 90 N C 0.108 175.682 175.510 0.106 0.000 1.141 90 N CA 0.524 53.644 53.050 0.117 0.000 0.851 90 N CB -0.658 37.882 38.487 0.089 0.000 0.976 90 N HN 0.565 nan 8.380 nan 0.000 0.465 91 D N -0.604 119.868 120.400 0.120 0.000 2.402 91 D HA 0.103 4.745 4.640 0.004 0.000 0.216 91 D C -0.028 176.308 176.300 0.060 0.000 1.128 91 D CA -0.466 53.575 54.000 0.067 0.000 0.833 91 D CB 0.170 40.990 40.800 0.033 0.000 0.971 91 D HN 0.091 nan 8.370 nan 0.000 0.503 92 I N 2.152 122.775 120.570 0.089 0.000 2.395 92 I HA 0.135 4.307 4.170 0.004 0.000 0.289 92 I C 1.226 177.375 176.117 0.054 0.000 1.023 92 I CA -0.737 60.609 61.300 0.077 0.000 1.350 92 I CB 1.020 39.082 38.000 0.104 0.000 1.409 92 I HN 0.022 nan 8.210 nan 0.000 0.507 93 S N 4.452 120.176 115.700 0.041 0.000 2.587 93 S HA 0.079 4.552 4.470 0.004 0.000 0.260 93 S C 1.276 175.894 174.600 0.030 0.000 1.353 93 S CA -0.251 57.969 58.200 0.032 0.000 0.995 93 S CB 0.697 63.913 63.200 0.028 0.000 0.912 93 S HN 0.598 nan 8.310 nan 0.000 0.568 94 S N 1.176 116.891 115.700 0.023 0.000 2.368 94 S HA -0.101 4.371 4.470 0.004 0.000 0.225 94 S C 2.024 176.632 174.600 0.014 0.000 1.030 94 S CA 1.726 59.937 58.200 0.018 0.000 0.999 94 S CB -1.011 62.198 63.200 0.015 0.000 0.844 94 S HN 0.864 nan 8.310 nan 0.000 0.459 95 T N 2.111 116.676 114.554 0.019 0.000 2.708 95 T HA -0.093 4.260 4.350 0.004 0.000 0.266 95 T C 1.732 176.451 174.700 0.031 0.000 1.037 95 T CA 1.188 63.301 62.100 0.023 0.000 1.146 95 T CB -0.299 68.585 68.868 0.028 0.000 0.865 95 T HN 0.477 nan 8.240 nan 0.000 0.435 96 E N 0.712 120.938 120.200 0.043 0.000 2.150 96 E HA -0.060 4.293 4.350 0.004 0.000 0.193 96 E C 2.558 179.151 176.600 -0.012 0.000 0.985 96 E CA 0.862 57.291 56.400 0.050 0.000 0.814 96 E CB -0.055 29.695 29.700 0.083 0.000 0.752 96 E HN 0.323 nan 8.360 nan 0.000 0.466 97 S N 0.292 115.990 115.700 -0.004 0.000 2.368 97 S HA -0.129 4.343 4.470 0.004 0.000 0.225 97 S C 2.098 176.656 174.600 -0.070 0.000 1.030 97 S CA 1.361 59.548 58.200 -0.021 0.000 0.999 97 S CB -0.281 62.925 63.200 0.011 0.000 0.844 97 S HN 0.288 nan 8.310 nan 0.000 0.459 98 T N 2.245 116.766 114.554 -0.054 0.000 2.720 98 T HA -0.129 4.223 4.350 0.004 0.000 0.268 98 T C 1.367 176.005 174.700 -0.104 0.000 1.037 98 T CA 1.549 63.602 62.100 -0.078 0.000 1.144 98 T CB -0.531 68.314 68.868 -0.039 0.000 0.864 98 T HN 0.316 nan 8.240 nan 0.000 0.444 99 D N 0.607 120.957 120.400 -0.083 0.000 2.117 99 D HA -0.047 4.596 4.640 0.004 0.000 0.197 99 D C 2.253 178.409 176.300 -0.240 0.000 0.987 99 D CA 0.566 54.493 54.000 -0.122 0.000 0.829 99 D CB -0.566 40.191 40.800 -0.073 0.000 0.961 99 D HN 0.203 nan 8.370 nan 0.000 0.460 100 V N 0.931 120.692 119.914 -0.254 0.000 2.295 100 V HA -0.226 3.897 4.120 0.004 0.000 0.246 100 V C 2.449 178.399 176.094 -0.240 0.000 1.049 100 V CA 1.842 63.994 62.300 -0.247 0.000 1.024 100 V CB -0.478 31.255 31.823 -0.150 0.000 0.648 100 V HN 0.243 nan 8.190 nan 0.000 0.447 101 E N 0.483 120.491 120.200 -0.321 0.000 2.049 101 E HA -0.279 4.073 4.350 0.004 0.000 0.198 101 E C 1.968 178.328 176.600 -0.400 0.000 1.007 101 E CA 1.889 57.929 56.400 -0.600 0.000 0.809 101 E CB -0.161 29.130 29.700 -0.681 0.000 0.749 101 E HN 0.618 nan 8.360 nan 0.000 0.450 102 N N -0.754 117.796 118.700 -0.249 0.000 2.446 102 N HA -0.033 4.710 4.740 0.004 0.000 0.179 102 N C 1.443 176.890 175.510 -0.106 0.000 1.054 102 N CA 1.112 54.069 53.050 -0.156 0.000 0.905 102 N CB 0.235 38.658 38.487 -0.106 0.000 0.973 102 N HN 0.190 nan 8.380 nan 0.000 0.448 103 T N 1.316 115.801 114.554 -0.114 0.000 2.901 103 T HA 0.151 4.503 4.350 0.004 0.000 0.252 103 T C 2.184 176.858 174.700 -0.043 0.000 1.035 103 T CA 0.255 62.316 62.100 -0.066 0.000 1.142 103 T CB 0.088 68.899 68.868 -0.095 0.000 0.869 103 T HN 0.062 nan 8.240 nan 0.000 0.442 104 L N 0.311 121.497 121.223 -0.062 0.000 2.093 104 L HA 0.039 4.381 4.340 0.004 0.000 0.208 104 L C 0.560 177.434 176.870 0.006 0.000 1.085 104 L CA 0.654 55.493 54.840 -0.002 0.000 0.755 104 L CB -0.028 42.045 42.059 0.024 0.000 0.904 104 L HN 0.295 nan 8.230 nan 0.000 0.435 105 c N -0.190 118.384 118.600 -0.043 0.000 3.445 105 c HA 0.254 4.827 4.570 0.004 0.000 0.213 105 c C -1.111 172.948 174.090 -0.051 0.000 1.319 105 c CA -0.991 55.327 56.329 -0.019 0.000 1.402 105 c CB 0.319 42.842 42.510 0.021 0.000 1.819 105 c HN 0.188 nan 8.230 nan 0.000 0.491 106 P HA -0.111 nan 4.420 nan 0.000 0.220 106 P C 0.397 177.684 177.300 -0.022 0.000 1.148 106 P CA 1.290 64.371 63.100 -0.031 0.000 0.803 106 P CB 0.104 31.798 31.700 -0.011 0.000 0.782 107 N N 0.812 119.508 118.700 -0.007 0.000 2.466 107 N HA 0.013 4.755 4.740 0.004 0.000 0.263 107 N C 1.043 176.553 175.510 0.000 0.000 1.178 107 N CA 0.150 53.200 53.050 -0.001 0.000 0.983 107 N CB -0.134 38.358 38.487 0.009 0.000 1.331 107 N HN -0.025 nan 8.380 nan 0.000 0.500 108 S N 2.289 117.982 115.700 -0.010 0.000 2.469 108 S HA -0.101 4.371 4.470 0.004 0.000 0.238 108 S C 0.905 175.510 174.600 0.009 0.000 0.998 108 S CA 0.808 59.003 58.200 -0.008 0.000 0.957 108 S CB -0.320 62.869 63.200 -0.019 0.000 0.764 108 S HN 0.650 nan 8.310 nan 0.000 0.514 109 N N 0.583 119.287 118.700 0.007 0.000 2.336 109 N HA 0.183 4.925 4.740 0.004 0.000 0.189 109 N C 0.156 175.672 175.510 0.010 0.000 1.113 109 N CA 0.287 53.341 53.050 0.007 0.000 0.858 109 N CB 0.464 38.952 38.487 0.003 0.000 0.970 109 N HN 0.294 nan 8.380 nan 0.000 0.471 110 S N 0.577 116.288 115.700 0.018 0.000 2.539 110 S HA 0.237 4.709 4.470 0.004 0.000 0.185 110 S C -0.921 173.702 174.600 0.038 0.000 1.181 110 S CA -0.847 57.364 58.200 0.018 0.000 1.216 110 S CB -0.143 63.063 63.200 0.011 0.000 1.476 110 S HN 0.340 nan 8.310 nan 0.000 0.395 111 R N 0.275 120.811 120.500 0.061 0.000 2.817 111 R HA 0.741 5.083 4.340 0.004 0.000 0.268 111 R C -1.308 175.050 176.300 0.097 0.000 1.027 111 R CA -0.976 55.195 56.100 0.118 0.000 0.928 111 R CB 1.303 31.719 30.300 0.193 0.000 1.228 111 R HN 0.293 nan 8.270 nan 0.000 0.469 112 E N 1.353 121.573 120.200 0.033 0.000 2.304 112 E HA 0.195 4.547 4.350 0.004 0.000 0.277 112 E C -1.606 174.585 176.600 -0.682 0.000 0.898 112 E CA -0.859 55.433 56.400 -0.180 0.000 0.764 112 E CB 2.250 31.862 29.700 -0.146 0.000 1.216 112 E HN 0.552 nan 8.360 nan 0.000 0.419 113 K N 3.768 123.709 120.400 -0.764 0.000 2.339 113 K HA 0.161 4.484 4.320 0.004 0.000 0.286 113 K C -0.790 175.419 176.600 -0.652 0.000 1.050 113 K CA -0.126 55.526 56.287 -1.059 0.000 0.956 113 K CB 0.686 32.880 32.500 -0.509 0.000 0.990 113 K HN 0.371 nan 8.250 nan 0.000 0.475 114 K N 3.910 123.873 120.400 -0.727 0.000 2.701 114 K HA 0.262 4.585 4.320 0.004 0.000 0.212 114 K C -1.077 175.282 176.600 -0.402 0.000 1.035 114 K CA -0.528 55.448 56.287 -0.519 0.000 1.048 114 K CB 1.117 33.272 32.500 -0.575 0.000 1.234 114 K HN 0.756 nan 8.250 nan 0.000 0.540 115 A N 3.618 126.286 122.820 -0.254 0.000 2.448 115 A HA 0.226 4.549 4.320 0.004 0.000 0.239 115 A C 0.182 177.686 177.584 -0.133 0.000 1.080 115 A CA -0.062 51.874 52.037 -0.168 0.000 0.779 115 A CB 0.042 18.978 19.000 -0.107 0.000 1.026 115 A HN 0.752 nan 8.150 nan 0.000 0.499 116 I N 1.591 122.050 120.570 -0.186 0.000 2.291 116 I HA 0.078 4.250 4.170 0.004 0.000 0.292 116 I C -0.293 175.630 176.117 -0.324 0.000 1.064 116 I CA -0.307 60.789 61.300 -0.340 0.000 1.269 116 I CB 0.424 38.060 38.000 -0.606 0.000 1.418 116 I HN 0.644 nan 8.210 nan 0.000 0.485 117 N N 7.382 125.956 118.700 -0.211 0.000 2.802 117 N HA 0.224 4.966 4.740 0.004 0.000 0.288 117 N C -0.875 174.749 175.510 0.189 0.000 1.268 117 N CA -0.388 52.669 53.050 0.012 0.000 1.035 117 N CB -0.261 38.279 38.487 0.087 0.000 1.353 117 N HN 0.578 nan 8.380 nan 0.000 0.522 118 Y N -3.278 117.130 120.300 0.180 0.000 2.713 118 Y HA 0.489 5.041 4.550 0.004 0.000 0.335 118 Y C -0.758 175.305 175.900 0.273 0.000 1.222 118 Y CA -1.973 56.241 58.100 0.189 0.000 1.061 118 Y CB 0.353 38.918 38.460 0.174 0.000 1.314 118 Y HN -0.013 nan 8.280 nan 0.000 0.453 119 N N -0.464 118.447 118.700 0.351 0.000 2.405 119 N HA 0.384 5.127 4.740 0.004 0.000 0.269 119 N C 0.253 175.798 175.510 0.058 0.000 1.249 119 N CA -0.146 53.010 53.050 0.177 0.000 0.974 119 N CB 1.134 39.675 38.487 0.091 0.000 1.204 119 N HN 0.817 nan 8.380 nan 0.000 0.565 120 S N -2.641 112.857 115.700 -0.337 0.000 2.572 120 S HA 0.125 4.598 4.470 0.004 0.000 0.228 120 S C 0.050 174.452 174.600 -0.331 0.000 0.963 120 S CA -0.513 57.205 58.200 -0.803 0.000 0.939 120 S CB -0.271 61.969 63.200 -1.601 0.000 0.804 120 S HN 0.477 nan 8.310 nan 0.000 0.480 121 Q N 0.872 120.603 119.800 -0.114 0.000 2.373 121 Q HA 0.342 4.684 4.340 0.004 0.000 0.255 121 Q C 0.519 176.516 176.000 -0.004 0.000 0.980 121 Q CA -0.131 55.640 55.803 -0.054 0.000 0.882 121 Q CB 0.176 28.929 28.738 0.025 0.000 1.249 121 Q HN 0.524 nan 8.270 nan 0.000 0.438 122 Y N 0.319 120.635 120.300 0.026 0.000 2.207 122 Y HA -0.311 4.241 4.550 0.004 0.000 0.287 122 Y C 2.383 178.295 175.900 0.021 0.000 1.156 122 Y CA 1.229 59.338 58.100 0.016 0.000 1.182 122 Y CB 0.059 38.523 38.460 0.008 0.000 0.979 122 Y HN 0.704 nan 8.280 nan 0.000 0.521 123 S N -0.942 114.869 115.700 0.184 0.000 2.370 123 S HA -0.222 4.251 4.470 0.004 0.000 0.226 123 S C 1.860 176.509 174.600 0.082 0.000 1.033 123 S CA 1.792 60.057 58.200 0.109 0.000 1.011 123 S CB -1.079 62.173 63.200 0.086 0.000 0.852 123 S HN 0.375 nan 8.310 nan 0.000 0.457 124 T N 3.086 117.693 114.554 0.088 0.000 2.737 124 T HA 0.141 4.493 4.350 0.004 0.000 0.265 124 T C 1.790 176.511 174.700 0.035 0.000 1.038 124 T CA 1.429 63.572 62.100 0.072 0.000 1.144 124 T CB -0.568 68.377 68.868 0.127 0.000 0.866 124 T HN 0.306 nan 8.240 nan 0.000 0.434 125 L N 0.800 122.083 121.223 0.100 0.000 2.042 125 L HA -0.186 4.156 4.340 0.004 0.000 0.210 125 L C 2.893 179.784 176.870 0.034 0.000 1.076 125 L CA 1.465 56.359 54.840 0.090 0.000 0.749 125 L CB -0.651 41.528 42.059 0.200 0.000 0.893 125 L HN 0.338 nan 8.230 nan 0.000 0.432 126 Q N -0.274 119.560 119.800 0.056 0.000 2.084 126 Q HA -0.242 4.101 4.340 0.004 0.000 0.202 126 Q C 1.969 177.965 176.000 -0.008 0.000 0.978 126 Q CA 1.987 57.802 55.803 0.020 0.000 0.844 126 Q CB -0.264 28.488 28.738 0.024 0.000 0.898 126 Q HN 0.504 nan 8.270 nan 0.000 0.426 127 N N 0.350 119.044 118.700 -0.010 0.000 2.069 127 N HA -0.189 4.553 4.740 0.004 0.000 0.191 127 N C 1.522 176.996 175.510 -0.059 0.000 1.031 127 N CA 1.186 54.220 53.050 -0.026 0.000 0.852 127 N CB 0.198 38.675 38.487 -0.016 0.000 1.018 127 N HN -0.025 nan 8.380 nan 0.000 0.423 128 K N 0.151 120.480 120.400 -0.120 0.000 2.147 128 K HA -0.016 4.306 4.320 0.004 0.000 0.205 128 K C 1.628 178.173 176.600 -0.091 0.000 1.049 128 K CA 1.042 57.223 56.287 -0.175 0.000 0.936 128 K CB -0.379 31.858 32.500 -0.439 0.000 0.722 128 K HN 0.340 nan 8.250 nan 0.000 0.446 129 A N 0.185 122.971 122.820 -0.057 0.000 2.238 129 A HA 0.224 4.547 4.320 0.004 0.000 0.208 129 A C 1.361 178.932 177.584 -0.022 0.000 1.177 129 A CA 1.006 53.028 52.037 -0.025 0.000 0.804 129 A CB -0.308 18.684 19.000 -0.012 0.000 0.823 129 A HN 0.374 nan 8.150 nan 0.000 0.482 130 G N -1.115 107.670 108.800 -0.025 0.000 2.143 130 G HA2 -0.131 3.831 3.960 0.004 0.000 0.248 130 G HA3 -0.131 3.831 3.960 0.004 0.000 0.248 130 G C 0.280 175.170 174.900 -0.016 0.000 0.991 130 G CA 0.646 45.735 45.100 -0.018 0.000 0.689 130 G HN 1.770 nan 8.290 nan 0.000 0.522 131 V N -2.098 117.806 119.914 -0.018 0.000 2.715 131 V HA 0.877 4.999 4.120 0.004 0.000 0.310 131 V C 1.185 177.270 176.094 -0.016 0.000 1.054 131 V CA 0.437 62.725 62.300 -0.020 0.000 0.928 131 V CB 1.563 33.369 31.823 -0.028 0.000 1.007 131 V HN 0.866 nan 8.190 nan 0.000 0.437 132 S N 1.572 117.263 115.700 -0.016 0.000 2.489 132 S HA 0.135 4.608 4.470 0.004 0.000 0.228 132 S C 0.884 175.474 174.600 -0.016 0.000 0.995 132 S CA 0.647 58.840 58.200 -0.011 0.000 0.934 132 S CB -0.103 63.092 63.200 -0.009 0.000 0.771 132 S HN 1.356 nan 8.310 nan 0.000 0.522 133 S N 0.960 116.643 115.700 -0.029 0.000 2.536 133 S HA 0.413 4.885 4.470 0.004 0.000 0.271 133 S C 0.424 174.984 174.600 -0.067 0.000 1.134 133 S CA -1.001 57.172 58.200 -0.044 0.000 0.897 133 S CB 1.383 64.558 63.200 -0.043 0.000 1.094 133 S HN 0.461 nan 8.310 nan 0.000 0.473 134 R N 2.093 122.530 120.500 -0.105 0.000 2.323 134 R HA 0.048 4.391 4.340 0.004 0.000 0.198 134 R C 1.452 177.672 176.300 -0.134 0.000 0.988 134 R CA 1.232 57.252 56.100 -0.134 0.000 1.041 134 R CB -0.651 29.525 30.300 -0.208 0.000 0.926 134 R HN 0.583 nan 8.270 nan 0.000 0.476 135 S N 0.904 116.541 115.700 -0.104 0.000 2.440 135 S HA -0.197 4.275 4.470 0.004 0.000 0.238 135 S C 1.586 176.138 174.600 -0.080 0.000 1.010 135 S CA 1.016 59.165 58.200 -0.084 0.000 0.972 135 S CB -0.120 63.048 63.200 -0.053 0.000 0.774 135 S HN 0.568 nan 8.310 nan 0.000 0.501 136 Q N 0.294 120.050 119.800 -0.072 0.000 2.403 136 Q HA 0.274 4.616 4.340 0.004 0.000 0.203 136 Q C -0.555 175.401 176.000 -0.073 0.000 0.932 136 Q CA 0.090 55.856 55.803 -0.061 0.000 0.945 136 Q CB 0.471 29.182 28.738 -0.045 0.000 1.045 136 Q HN 0.395 nan 8.270 nan 0.000 0.511 137 V N 2.433 122.289 119.914 -0.096 0.000 2.311 137 V HA 0.112 4.234 4.120 0.004 0.000 0.275 137 V C -0.041 175.959 176.094 -0.158 0.000 1.022 137 V CA -0.516 61.721 62.300 -0.105 0.000 0.830 137 V CB 1.120 32.888 31.823 -0.091 0.000 1.012 137 V HN 0.220 nan 8.190 nan 0.000 0.452 138 Q N 4.047 123.753 119.800 -0.157 0.000 2.392 138 Q HA 0.418 4.761 4.340 0.004 0.000 0.262 138 Q C -0.628 175.189 176.000 -0.305 0.000 1.003 138 Q CA -0.013 55.650 55.803 -0.233 0.000 0.888 138 Q CB 1.174 29.814 28.738 -0.162 0.000 1.260 138 Q HN 0.579 nan 8.270 nan 0.000 0.435 139 L N 0.550 121.447 121.223 -0.544 0.000 2.375 139 L HA 0.836 5.178 4.340 0.004 0.000 0.268 139 L C 0.451 177.067 176.870 -0.424 0.000 1.058 139 L CA -0.595 53.898 54.840 -0.578 0.000 0.803 139 L CB 1.546 43.055 42.059 -0.916 0.000 1.212 139 L HN 0.841 nan 8.230 nan 0.000 0.451 140 G N 0.401 109.078 108.800 -0.204 0.000 2.347 140 G HA2 0.167 4.130 3.960 0.004 0.000 0.303 140 G HA3 0.167 4.130 3.960 0.004 0.000 0.303 140 G C -0.030 174.786 174.900 -0.141 0.000 1.481 140 G CA -0.807 44.239 45.100 -0.090 0.000 0.914 140 G HN 0.283 nan 8.290 nan 0.000 0.638 141 I N 0.390 120.818 120.570 -0.238 0.000 2.202 141 I HA -0.103 4.069 4.170 0.004 0.000 0.242 141 I C 2.766 178.787 176.117 -0.160 0.000 1.091 141 I CA 1.374 62.515 61.300 -0.266 0.000 1.368 141 I CB -0.733 36.946 38.000 -0.535 0.000 1.058 141 I HN 0.474 nan 8.210 nan 0.000 0.410 142 Q N 0.444 120.160 119.800 -0.140 0.000 2.119 142 Q HA -0.083 4.260 4.340 0.004 0.000 0.201 142 Q C 2.351 178.306 176.000 -0.075 0.000 0.972 142 Q CA 1.278 57.025 55.803 -0.093 0.000 0.847 142 Q CB -0.332 28.361 28.738 -0.075 0.000 0.903 142 Q HN 0.523 nan 8.270 nan 0.000 0.433 143 I N 0.237 120.761 120.570 -0.076 0.000 2.179 143 I HA -0.285 3.887 4.170 0.004 0.000 0.242 143 I C 2.200 178.293 176.117 -0.040 0.000 1.088 143 I CA 0.673 61.935 61.300 -0.062 0.000 1.357 143 I CB -0.272 37.680 38.000 -0.080 0.000 1.051 143 I HN 0.160 nan 8.210 nan 0.000 0.409 144 L N 1.095 122.295 121.223 -0.038 0.000 2.012 144 L HA -0.267 4.075 4.340 0.004 0.000 0.210 144 L C 2.227 179.104 176.870 0.012 0.000 1.073 144 L CA 1.911 56.761 54.840 0.017 0.000 0.748 144 L CB -1.121 40.952 42.059 0.023 0.000 0.891 144 L HN 0.311 nan 8.230 nan 0.000 0.431 145 N N -1.092 117.585 118.700 -0.040 0.000 2.043 145 N HA -0.216 4.526 4.740 0.004 0.000 0.193 145 N C 1.774 177.245 175.510 -0.066 0.000 1.037 145 N CA 1.859 54.871 53.050 -0.063 0.000 0.851 145 N CB -0.006 38.434 38.487 -0.080 0.000 1.027 145 N HN 0.433 nan 8.380 nan 0.000 0.422 146 S N 0.716 116.380 115.700 -0.059 0.000 2.370 146 S HA -0.112 4.360 4.470 0.004 0.000 0.226 146 S C 1.221 175.773 174.600 -0.080 0.000 1.033 146 S CA 1.230 59.391 58.200 -0.064 0.000 1.011 146 S CB -0.292 62.876 63.200 -0.053 0.000 0.852 146 S HN 0.415 nan 8.310 nan 0.000 0.457 147 D N 1.236 121.604 120.400 -0.054 0.000 2.144 147 D HA 0.019 4.662 4.640 0.004 0.000 0.200 147 D C 1.774 177.923 176.300 -0.250 0.000 0.978 147 D CA 0.593 54.548 54.000 -0.074 0.000 0.833 147 D CB -0.361 40.498 40.800 0.099 0.000 0.961 147 D HN 0.357 nan 8.370 nan 0.000 0.470 148 I N 0.848 121.285 120.570 -0.223 0.000 2.208 148 I HA -0.197 3.976 4.170 0.004 0.000 0.245 148 I C 2.414 178.350 176.117 -0.301 0.000 1.097 148 I CA 1.477 62.566 61.300 -0.351 0.000 1.363 148 I CB -0.372 37.512 38.000 -0.194 0.000 1.051 148 I HN 0.034 nan 8.210 nan 0.000 0.413 149 G N 0.423 109.107 108.800 -0.194 0.000 2.534 149 G HA2 -0.161 3.801 3.960 0.004 0.000 0.217 149 G HA3 -0.161 3.801 3.960 0.004 0.000 0.217 149 G C 1.609 176.412 174.900 -0.161 0.000 1.128 149 G CA 0.232 45.241 45.100 -0.151 0.000 0.784 149 G HN 0.357 nan 8.290 nan 0.000 0.542 150 K N -0.624 119.652 120.400 -0.206 0.000 2.418 150 K HA 0.310 4.633 4.320 0.004 0.000 0.195 150 K C 1.507 177.925 176.600 -0.303 0.000 1.035 150 K CA 0.249 56.417 56.287 -0.198 0.000 1.003 150 K CB 0.259 32.656 32.500 -0.173 0.000 0.793 150 K HN 0.364 nan 8.250 nan 0.000 0.494 151 I N -1.369 118.935 120.570 -0.443 0.000 3.873 151 I HA -0.034 4.139 4.170 0.004 0.000 0.284 151 I C 0.629 176.537 176.117 -0.348 0.000 1.186 151 I CA -0.134 60.774 61.300 -0.654 0.000 1.362 151 I CB 0.688 38.057 38.000 -1.052 0.000 1.432 151 I HN -0.165 nan 8.210 nan 0.000 0.454 152 S N 1.093 116.614 115.700 -0.298 0.000 2.498 152 S HA 0.305 4.777 4.470 0.004 0.000 0.281 152 S C 1.030 175.602 174.600 -0.047 0.000 1.265 152 S CA 0.776 58.893 58.200 -0.138 0.000 1.071 152 S CB 0.062 63.179 63.200 -0.137 0.000 0.894 152 S HN 0.696 nan 8.310 nan 0.000 0.491 153 G N 3.142 111.966 108.800 0.040 0.000 2.148 153 G HA2 -0.208 3.754 3.960 0.004 0.000 0.254 153 G HA3 -0.208 3.754 3.960 0.004 0.000 0.254 153 G C -0.031 174.775 174.900 -0.157 0.000 0.981 153 G CA 0.189 45.350 45.100 0.101 0.000 0.670 153 G HN 0.992 nan 8.290 nan 0.000 0.528 154 V N 0.949 120.729 119.914 -0.222 0.000 2.347 154 V HA 0.565 4.687 4.120 0.004 0.000 0.280 154 V C 1.562 177.426 176.094 -0.384 0.000 1.021 154 V CA 0.560 62.709 62.300 -0.251 0.000 0.847 154 V CB 1.256 33.069 31.823 -0.016 0.000 0.990 154 V HN 0.391 nan 8.190 nan 0.000 0.444 155 S N 4.073 119.340 115.700 -0.721 0.000 2.369 155 S HA -0.118 4.355 4.470 0.004 0.000 0.225 155 S C 0.928 175.357 174.600 -0.285 0.000 1.043 155 S CA 2.158 60.022 58.200 -0.559 0.000 1.074 155 S CB 0.055 63.115 63.200 -0.233 0.000 0.962 155 S HN 1.009 nan 8.310 nan 0.000 0.433 156 T N -0.248 114.173 114.554 -0.222 0.000 2.912 156 T HA 0.673 5.026 4.350 0.004 0.000 0.299 156 T C -0.867 173.723 174.700 -0.183 0.000 1.052 156 T CA -0.903 61.002 62.100 -0.325 0.000 0.996 156 T CB 1.709 70.460 68.868 -0.195 0.000 1.070 156 T HN 0.379 nan 8.240 nan 0.000 0.465 157 F N -1.620 118.316 119.950 -0.024 0.000 2.668 157 F HA 0.746 5.276 4.527 0.005 0.000 0.309 157 F C -0.001 175.810 175.800 0.019 0.000 1.117 157 F CA -1.284 56.707 58.000 -0.014 0.000 0.951 157 F CB 0.604 39.587 39.000 -0.028 0.000 1.323 157 F HN 0.798 nan 8.300 nan 0.000 0.451 158 T N -2.195 112.516 114.554 0.263 0.000 2.868 158 T HA 0.203 4.555 4.350 0.004 0.000 0.292 158 T C 0.322 175.185 174.700 0.272 0.000 1.028 158 T CA -0.270 61.936 62.100 0.176 0.000 1.059 158 T CB 0.937 69.869 68.868 0.108 0.000 0.991 158 T HN 0.584 nan 8.240 nan 0.000 0.531 159 D N 0.055 120.574 120.400 0.197 0.000 2.218 159 D HA -0.077 4.565 4.640 0.004 0.000 0.204 159 D C 1.869 178.250 176.300 0.136 0.000 0.976 159 D CA 1.102 55.240 54.000 0.230 0.000 0.853 159 D CB -0.109 40.777 40.800 0.144 0.000 0.939 159 D HN 0.754 nan 8.370 nan 0.000 0.481 160 K N 0.299 120.750 120.400 0.086 0.000 2.001 160 K HA -0.115 4.207 4.320 0.004 0.000 0.208 160 K C 1.899 178.544 176.600 0.075 0.000 1.048 160 K CA 1.444 57.760 56.287 0.049 0.000 0.932 160 K CB -0.081 32.438 32.500 0.030 0.000 0.715 160 K HN -0.065 nan 8.250 nan 0.000 0.437 161 T N 1.117 115.727 114.554 0.093 0.000 2.635 161 T HA -0.218 4.134 4.350 0.004 0.000 0.267 161 T C 1.684 176.425 174.700 0.069 0.000 1.040 161 T CA 1.913 64.051 62.100 0.063 0.000 1.156 161 T CB -0.252 68.650 68.868 0.058 0.000 0.863 161 T HN 0.450 nan 8.240 nan 0.000 0.430 162 E N 0.565 120.860 120.200 0.158 0.000 2.051 162 E HA -0.103 4.250 4.350 0.004 0.000 0.192 162 E C 2.419 179.180 176.600 0.268 0.000 0.991 162 E CA 0.974 57.492 56.400 0.197 0.000 0.799 162 E CB -0.205 29.758 29.700 0.439 0.000 0.748 162 E HN 0.471 nan 8.360 nan 0.000 0.449 163 A N 0.972 123.943 122.820 0.252 0.000 1.930 163 A HA -0.210 4.112 4.320 0.004 0.000 0.217 163 A C 1.896 179.551 177.584 0.119 0.000 1.175 163 A CA 1.576 53.735 52.037 0.203 0.000 0.627 163 A CB -0.468 18.560 19.000 0.046 0.000 0.815 163 A HN 0.313 nan 8.150 nan 0.000 0.443 164 E N -1.198 119.050 120.200 0.081 0.000 2.051 164 E HA -0.197 4.155 4.350 0.004 0.000 0.192 164 E C 1.760 178.382 176.600 0.037 0.000 0.991 164 E CA 1.420 57.844 56.400 0.040 0.000 0.799 164 E CB -0.332 29.383 29.700 0.025 0.000 0.748 164 E HN 0.695 nan 8.360 nan 0.000 0.449 165 F N 1.600 121.503 119.950 -0.077 0.000 2.095 165 F HA -0.218 4.311 4.527 0.003 0.000 0.298 165 F C 1.862 177.609 175.800 -0.088 0.000 1.104 165 F CA 1.423 59.345 58.000 -0.129 0.000 1.232 165 F CB -0.284 38.570 39.000 -0.245 0.000 0.987 165 F HN -0.081 nan 8.300 nan 0.000 0.475 166 L N -0.251 120.811 121.223 -0.267 0.000 2.046 166 L HA -0.233 4.109 4.340 0.004 0.000 0.208 166 L C 2.583 179.366 176.870 -0.145 0.000 1.077 166 L CA 1.199 55.878 54.840 -0.267 0.000 0.747 166 L CB -0.802 41.334 42.059 0.129 0.000 0.896 166 L HN 0.232 nan 8.230 nan 0.000 0.432 167 L N -1.004 120.201 121.223 -0.030 0.000 2.042 167 L HA -0.221 4.121 4.340 0.004 0.000 0.210 167 L C 2.476 179.304 176.870 -0.072 0.000 1.076 167 L CA 1.006 55.855 54.840 0.015 0.000 0.749 167 L CB -0.482 41.586 42.059 0.015 0.000 0.893 167 L HN 0.077 nan 8.230 nan 0.000 0.432 168 V N -0.325 119.498 119.914 -0.151 0.000 2.323 168 V HA -0.230 3.892 4.120 0.004 0.000 0.244 168 V C 2.674 178.662 176.094 -0.177 0.000 1.041 168 V CA 1.734 63.937 62.300 -0.162 0.000 1.025 168 V CB -0.815 30.923 31.823 -0.143 0.000 0.656 168 V HN 0.464 nan 8.190 nan 0.000 0.451 169 A N -0.080 122.532 122.820 -0.347 0.000 1.898 169 A HA -0.143 4.179 4.320 0.004 0.000 0.216 169 A C 2.185 179.687 177.584 -0.137 0.000 1.181 169 A CA 1.727 53.581 52.037 -0.306 0.000 0.620 169 A CB -0.554 18.025 19.000 -0.702 0.000 0.819 169 A HN 0.483 nan 8.150 nan 0.000 0.442 170 I N -0.413 120.077 120.570 -0.134 0.000 2.163 170 I HA -0.359 3.814 4.170 0.004 0.000 0.243 170 I C 2.824 178.939 176.117 -0.005 0.000 1.085 170 I CA 1.812 63.079 61.300 -0.055 0.000 1.347 170 I CB -0.350 37.626 38.000 -0.040 0.000 1.044 170 I HN 0.456 nan 8.210 nan 0.000 0.408 171 Q N -0.170 119.642 119.800 0.020 0.000 2.096 171 Q HA -0.092 4.251 4.340 0.004 0.000 0.197 171 Q C 2.238 178.283 176.000 0.075 0.000 0.964 171 Q CA 1.235 57.066 55.803 0.047 0.000 0.838 171 Q CB -0.061 28.681 28.738 0.007 0.000 0.906 171 Q HN 0.522 nan 8.270 nan 0.000 0.444 172 M N -0.416 119.231 119.600 0.077 0.000 2.492 172 M HA -0.064 4.418 4.480 0.004 0.000 0.262 172 M C 1.488 177.943 176.300 0.259 0.000 1.090 172 M CA 0.679 56.088 55.300 0.181 0.000 1.110 172 M CB 0.383 33.069 32.600 0.145 0.000 1.407 172 M HN 0.039 nan 8.290 nan 0.000 0.470 173 V N -1.821 118.187 119.914 0.157 0.000 2.868 173 V HA 0.023 4.145 4.120 0.004 0.000 0.227 173 V C 2.033 178.121 176.094 -0.011 0.000 1.136 173 V CA 1.016 63.398 62.300 0.137 0.000 1.206 173 V CB -0.073 31.870 31.823 0.200 0.000 0.997 173 V HN 0.218 nan 8.190 nan 0.000 0.505 174 S N 0.019 115.697 115.700 -0.037 0.000 2.355 174 S HA -0.136 4.337 4.470 0.004 0.000 0.222 174 S C 1.891 176.399 174.600 -0.153 0.000 1.031 174 S CA 1.283 59.408 58.200 -0.125 0.000 0.993 174 S CB -0.236 62.862 63.200 -0.169 0.000 0.859 174 S HN 0.526 nan 8.310 nan 0.000 0.453 175 E N 1.626 121.789 120.200 -0.062 0.000 2.106 175 E HA 0.008 4.361 4.350 0.004 0.000 0.192 175 E C 2.303 178.963 176.600 0.100 0.000 0.984 175 E CA 0.968 57.383 56.400 0.024 0.000 0.806 175 E CB -0.442 29.325 29.700 0.112 0.000 0.750 175 E HN 0.479 nan 8.360 nan 0.000 0.458 176 A N 1.553 124.422 122.820 0.081 0.000 1.930 176 A HA -0.040 4.282 4.320 0.004 0.000 0.217 176 A C 2.415 179.984 177.584 -0.024 0.000 1.175 176 A CA 1.802 53.897 52.037 0.098 0.000 0.627 176 A CB -0.453 18.648 19.000 0.170 0.000 0.815 176 A HN 0.256 nan 8.150 nan 0.000 0.443 177 A N -0.060 122.682 122.820 -0.129 0.000 1.898 177 A HA -0.143 4.179 4.320 0.004 0.000 0.216 177 A C 2.227 179.708 177.584 -0.173 0.000 1.181 177 A CA 1.466 53.388 52.037 -0.192 0.000 0.620 177 A CB -0.441 18.419 19.000 -0.234 0.000 0.819 177 A HN 0.545 nan 8.150 nan 0.000 0.442 178 R N -2.055 118.288 120.500 -0.261 0.000 2.096 178 R HA -0.028 4.314 4.340 0.004 0.000 0.235 178 R C -0.601 175.400 176.300 -0.499 0.000 1.127 178 R CA 0.857 56.659 56.100 -0.496 0.000 0.968 178 R CB -0.145 29.521 30.300 -1.057 0.000 0.861 178 R HN 0.473 nan 8.270 nan 0.000 0.440 179 F N 0.098 120.052 119.950 0.007 0.000 2.496 179 F HA 0.308 4.838 4.527 0.003 0.000 0.341 179 F C 0.752 176.612 175.800 0.100 0.000 1.134 179 F CA -0.929 57.133 58.000 0.104 0.000 0.968 179 F CB 1.741 40.833 39.000 0.154 0.000 1.205 179 F HN -0.332 nan 8.300 nan 0.000 0.436 180 K N 1.585 122.135 120.400 0.251 0.000 2.160 180 K HA -0.263 4.059 4.320 0.004 0.000 0.206 180 K C 1.628 178.356 176.600 0.213 0.000 1.047 180 K CA 1.658 58.050 56.287 0.176 0.000 0.930 180 K CB -0.172 32.413 32.500 0.142 0.000 0.720 180 K HN 0.683 nan 8.250 nan 0.000 0.450 181 Y N 1.570 121.985 120.300 0.192 0.000 2.165 181 Y HA -0.224 4.329 4.550 0.005 0.000 0.286 181 Y C 1.772 177.736 175.900 0.107 0.000 1.155 181 Y CA 1.458 59.632 58.100 0.123 0.000 1.164 181 Y CB -0.065 38.459 38.460 0.107 0.000 0.978 181 Y HN -0.037 nan 8.280 nan 0.000 0.513 182 I N -0.088 120.583 120.570 0.169 0.000 2.333 182 I HA -0.220 3.952 4.170 0.004 0.000 0.246 182 I C 2.473 178.652 176.117 0.103 0.000 1.106 182 I CA 1.500 62.863 61.300 0.104 0.000 1.411 182 I CB -0.554 37.579 38.000 0.221 0.000 1.082 182 I HN 0.285 nan 8.210 nan 0.000 0.420 183 E N 1.653 121.941 120.200 0.147 0.000 2.086 183 E HA -0.294 4.058 4.350 0.004 0.000 0.200 183 E C 1.794 178.482 176.600 0.147 0.000 1.012 183 E CA 1.856 58.380 56.400 0.207 0.000 0.812 183 E CB 0.005 29.761 29.700 0.092 0.000 0.743 183 E HN 0.436 nan 8.360 nan 0.000 0.453 184 N N 0.204 118.903 118.700 -0.002 0.000 2.270 184 N HA -0.120 4.623 4.740 0.004 0.000 0.181 184 N C 1.779 177.166 175.510 -0.205 0.000 1.016 184 N CA 0.762 53.761 53.050 -0.084 0.000 0.870 184 N CB -0.194 38.227 38.487 -0.110 0.000 0.979 184 N HN 0.268 nan 8.380 nan 0.000 0.431 185 Q N 0.518 120.124 119.800 -0.322 0.000 2.084 185 Q HA -0.031 4.311 4.340 0.004 0.000 0.202 185 Q C 2.174 177.868 176.000 -0.510 0.000 0.978 185 Q CA 0.762 56.299 55.803 -0.444 0.000 0.844 185 Q CB -0.482 28.029 28.738 -0.379 0.000 0.898 185 Q HN 0.214 nan 8.270 nan 0.000 0.426 186 V N 1.415 121.221 119.914 -0.179 0.000 2.295 186 V HA -0.261 3.861 4.120 0.004 0.000 0.246 186 V C 2.254 178.336 176.094 -0.020 0.000 1.049 186 V CA 1.852 64.096 62.300 -0.093 0.000 1.024 186 V CB -0.423 31.397 31.823 -0.004 0.000 0.648 186 V HN 0.337 nan 8.190 nan 0.000 0.447 187 K N -0.319 120.119 120.400 0.062 0.000 2.057 187 K HA -0.140 4.182 4.320 0.004 0.000 0.207 187 K C 2.209 178.811 176.600 0.004 0.000 1.049 187 K CA 1.823 58.167 56.287 0.095 0.000 0.931 187 K CB -0.491 32.037 32.500 0.047 0.000 0.714 187 K HN 0.410 nan 8.250 nan 0.000 0.440 188 T N 1.470 115.958 114.554 -0.109 0.000 2.833 188 T HA -0.062 4.290 4.350 0.004 0.000 0.269 188 T C 1.084 175.695 174.700 -0.149 0.000 1.054 188 T CA 1.035 63.053 62.100 -0.137 0.000 1.135 188 T CB -0.083 68.666 68.868 -0.198 0.000 0.869 188 T HN 0.211 nan 8.240 nan 0.000 0.466 189 N N 0.303 118.855 118.700 -0.247 0.000 2.321 189 N HA 0.181 4.923 4.740 0.004 0.000 0.242 189 N C 0.510 175.987 175.510 -0.056 0.000 1.141 189 N CA -0.137 52.773 53.050 -0.234 0.000 0.864 189 N CB 0.127 38.253 38.487 -0.601 0.000 1.100 189 N HN 0.263 nan 8.380 nan 0.000 0.510 190 F N 2.865 122.741 119.950 -0.124 0.000 2.216 190 F HA -0.136 4.393 4.527 0.004 0.000 0.300 190 F C 1.824 177.607 175.800 -0.028 0.000 1.085 190 F CA 1.188 59.142 58.000 -0.076 0.000 1.326 190 F CB 0.160 39.124 39.000 -0.060 0.000 1.027 190 F HN 0.134 nan 8.300 nan 0.000 0.497 191 N N 0.514 119.270 118.700 0.094 0.000 2.383 191 N HA -0.007 4.735 4.740 0.004 0.000 0.192 191 N C -0.267 175.243 175.510 -0.001 0.000 1.141 191 N CA -0.043 53.032 53.050 0.041 0.000 0.851 191 N CB -0.240 38.287 38.487 0.067 0.000 0.976 191 N HN 0.436 nan 8.380 nan 0.000 0.465 192 R N -2.487 118.010 120.500 -0.004 0.000 2.734 192 R HA 0.749 5.091 4.340 0.004 0.000 0.271 192 R C -1.325 175.017 176.300 0.070 0.000 1.021 192 R CA -0.962 55.150 56.100 0.019 0.000 0.893 192 R CB 0.576 30.893 30.300 0.028 0.000 1.244 192 R HN -0.087 nan 8.270 nan 0.000 0.464 193 A N 1.371 124.224 122.820 0.054 0.000 2.425 193 A HA 0.564 4.886 4.320 0.004 0.000 0.242 193 A C -0.453 177.241 177.584 0.184 0.000 1.077 193 A CA -0.168 51.905 52.037 0.060 0.000 0.781 193 A CB -0.159 18.831 19.000 -0.015 0.000 1.020 193 A HN 0.642 nan 8.150 nan 0.000 0.494 194 F N -0.375 119.538 119.950 -0.063 0.000 2.645 194 F HA 0.551 5.081 4.527 0.004 0.000 0.310 194 F C -0.789 174.981 175.800 -0.050 0.000 1.102 194 F CA -1.297 56.672 58.000 -0.052 0.000 0.952 194 F CB 1.365 40.333 39.000 -0.054 0.000 1.326 194 F HN 0.459 nan 8.300 nan 0.000 0.456 195 N N 2.874 121.596 118.700 0.037 0.000 2.438 195 N HA 0.343 5.086 4.740 0.004 0.000 0.282 195 N C -2.801 172.719 175.510 0.016 0.000 1.037 195 N CA -1.292 51.715 53.050 -0.072 0.000 0.942 195 N CB 1.709 40.183 38.487 -0.021 0.000 1.136 195 N HN 0.398 nan 8.380 nan 0.000 0.481 196 P HA 0.018 nan 4.420 nan 0.000 0.267 196 P C -0.460 176.871 177.300 0.052 0.000 1.209 196 P CA -0.189 62.930 63.100 0.031 0.000 0.763 196 P CB 0.351 32.011 31.700 -0.067 0.000 0.816 197 N N 4.337 123.105 118.700 0.113 0.000 2.379 197 N HA 0.171 4.914 4.740 0.004 0.000 0.260 197 N C -2.005 173.535 175.510 0.050 0.000 1.254 197 N CA -1.993 51.106 53.050 0.081 0.000 0.958 197 N CB -0.969 37.582 38.487 0.106 0.000 1.208 197 N HN 0.077 nan 8.380 nan 0.000 0.532 198 P HA -0.144 nan 4.420 nan 0.000 0.219 198 P C 0.999 178.298 177.300 -0.001 0.000 1.146 198 P CA 1.640 64.745 63.100 0.007 0.000 0.808 198 P CB 0.142 31.845 31.700 0.004 0.000 0.779 199 K N -0.238 120.161 120.400 -0.001 0.000 2.076 199 K HA -0.066 4.256 4.320 0.004 0.000 0.204 199 K C 1.783 178.348 176.600 -0.059 0.000 1.051 199 K CA 0.924 57.164 56.287 -0.079 0.000 0.949 199 K CB -0.499 31.856 32.500 -0.241 0.000 0.726 199 K HN -0.140 nan 8.250 nan 0.000 0.443 200 V N 2.113 122.092 119.914 0.107 0.000 2.252 200 V HA -0.299 3.824 4.120 0.004 0.000 0.249 200 V C 2.343 178.412 176.094 -0.042 0.000 1.056 200 V CA 1.837 64.193 62.300 0.094 0.000 1.022 200 V CB -0.435 31.477 31.823 0.147 0.000 0.641 200 V HN 0.341 nan 8.190 nan 0.000 0.445 201 L N -0.219 120.980 121.223 -0.040 0.000 2.046 201 L HA -0.164 4.178 4.340 0.004 0.000 0.208 201 L C 2.717 179.556 176.870 -0.052 0.000 1.077 201 L CA 1.834 56.631 54.840 -0.073 0.000 0.747 201 L CB -0.752 41.265 42.059 -0.070 0.000 0.896 201 L HN 0.400 nan 8.230 nan 0.000 0.432 202 S N 0.240 115.916 115.700 -0.042 0.000 2.356 202 S HA -0.138 4.334 4.470 0.004 0.000 0.223 202 S C 2.029 176.602 174.600 -0.045 0.000 1.032 202 S CA 1.139 59.328 58.200 -0.020 0.000 1.005 202 S CB -0.182 63.019 63.200 0.002 0.000 0.867 202 S HN 0.278 nan 8.310 nan 0.000 0.449 203 L N 1.033 122.151 121.223 -0.176 0.000 2.017 203 L HA -0.123 4.219 4.340 0.004 0.000 0.208 203 L C 2.721 179.442 176.870 -0.248 0.000 1.073 203 L CA 1.780 56.365 54.840 -0.425 0.000 0.745 203 L CB -0.693 40.736 42.059 -1.050 0.000 0.894 203 L HN 0.396 nan 8.230 nan 0.000 0.432 204 E N 0.135 120.241 120.200 -0.157 0.000 2.070 204 E HA -0.275 4.077 4.350 0.004 0.000 0.197 204 E C 2.050 178.810 176.600 0.266 0.000 1.004 204 E CA 1.675 58.159 56.400 0.139 0.000 0.805 204 E CB -0.118 29.640 29.700 0.097 0.000 0.744 204 E HN 0.539 nan 8.360 nan 0.000 0.451 205 E N 0.098 120.403 120.200 0.174 0.000 2.274 205 E HA -0.038 4.314 4.350 0.004 0.000 0.194 205 E C 1.122 177.849 176.600 0.212 0.000 0.996 205 E CA 0.422 56.939 56.400 0.195 0.000 0.840 205 E CB 0.155 29.927 29.700 0.119 0.000 0.772 205 E HN 0.176 nan 8.360 nan 0.000 0.491 206 N N -0.646 118.188 118.700 0.223 0.000 2.204 206 N HA -0.020 4.722 4.740 0.004 0.000 0.219 206 N C 0.580 176.281 175.510 0.319 0.000 1.151 206 N CA -0.139 53.033 53.050 0.204 0.000 0.867 206 N CB 0.257 38.810 38.487 0.111 0.000 1.043 206 N HN 0.220 nan 8.380 nan 0.000 0.516 207 W N 2.397 123.863 121.300 0.276 0.000 2.318 207 W HA -0.108 4.555 4.660 0.005 0.000 0.313 207 W C 2.088 178.689 176.519 0.137 0.000 1.221 207 W CA 2.117 59.650 57.345 0.312 0.000 1.266 207 W CB -0.661 28.992 29.460 0.322 0.000 1.150 207 W HN 0.035 nan 8.180 nan 0.000 0.496 208 G N 0.242 109.078 108.800 0.059 0.000 2.418 208 G HA2 -0.295 3.667 3.960 0.004 0.000 0.217 208 G HA3 -0.295 3.667 3.960 0.004 0.000 0.217 208 G C 1.579 176.390 174.900 -0.149 0.000 1.158 208 G CA 1.231 46.219 45.100 -0.186 0.000 0.771 208 G HN 0.313 nan 8.290 nan 0.000 0.545 209 K N -0.162 120.216 120.400 -0.036 0.000 2.097 209 K HA 0.038 4.360 4.320 0.004 0.000 0.206 209 K C 2.452 179.017 176.600 -0.058 0.000 1.049 209 K CA 0.863 57.125 56.287 -0.041 0.000 0.933 209 K CB -0.224 32.273 32.500 -0.005 0.000 0.717 209 K HN 0.340 nan 8.250 nan 0.000 0.442 210 I N 0.984 121.538 120.570 -0.026 0.000 2.226 210 I HA -0.279 3.893 4.170 0.004 0.000 0.245 210 I C 2.523 178.588 176.117 -0.086 0.000 1.100 210 I CA 1.079 62.364 61.300 -0.025 0.000 1.374 210 I CB -0.388 37.673 38.000 0.101 0.000 1.057 210 I HN 0.139 nan 8.210 nan 0.000 0.413 211 A N 0.887 123.591 122.820 -0.193 0.000 1.908 211 A HA -0.188 4.135 4.320 0.004 0.000 0.218 211 A C 2.301 179.801 177.584 -0.141 0.000 1.181 211 A CA 1.548 53.448 52.037 -0.228 0.000 0.627 211 A CB -0.902 17.829 19.000 -0.448 0.000 0.818 211 A HN 0.382 nan 8.150 nan 0.000 0.445 212 L N -0.922 120.207 121.223 -0.156 0.000 2.083 212 L HA -0.179 4.163 4.340 0.004 0.000 0.209 212 L C 3.090 179.942 176.870 -0.030 0.000 1.083 212 L CA 1.000 55.774 54.840 -0.110 0.000 0.752 212 L CB -0.450 41.535 42.059 -0.123 0.000 0.899 212 L HN 0.447 nan 8.230 nan 0.000 0.433 213 A N 0.178 122.968 122.820 -0.049 0.000 1.902 213 A HA -0.171 4.152 4.320 0.004 0.000 0.217 213 A C 2.199 179.762 177.584 -0.035 0.000 1.181 213 A CA 1.503 53.511 52.037 -0.047 0.000 0.623 213 A CB -0.607 18.346 19.000 -0.079 0.000 0.818 213 A HN 0.348 nan 8.150 nan 0.000 0.443 214 I N -1.413 119.140 120.570 -0.029 0.000 2.202 214 I HA -0.240 3.933 4.170 0.004 0.000 0.242 214 I C 2.600 178.794 176.117 0.129 0.000 1.091 214 I CA 1.526 62.819 61.300 -0.012 0.000 1.368 214 I CB -0.568 37.433 38.000 0.001 0.000 1.058 214 I HN 0.522 nan 8.210 nan 0.000 0.410 215 H N 1.174 120.252 119.070 0.013 0.000 2.387 215 H HA -0.213 4.346 4.556 0.004 0.000 0.299 215 H C 1.742 177.087 175.328 0.028 0.000 1.099 215 H CA 1.975 58.030 56.048 0.012 0.000 1.315 215 H CB -0.011 29.706 29.762 -0.076 0.000 1.380 215 H HN 0.253 nan 8.280 nan 0.000 0.513 216 N N 0.599 119.381 118.700 0.136 0.000 2.422 216 N HA 0.046 4.788 4.740 0.004 0.000 0.181 216 N C -0.095 175.440 175.510 0.042 0.000 1.080 216 N CA 0.582 53.676 53.050 0.072 0.000 0.893 216 N CB -0.075 38.450 38.487 0.062 0.000 0.973 216 N HN 0.358 nan 8.380 nan 0.000 0.456 217 A N 0.682 123.539 122.820 0.061 0.000 2.498 217 A HA 0.250 4.573 4.320 0.004 0.000 0.239 217 A C -0.139 177.526 177.584 0.134 0.000 1.068 217 A CA 0.109 52.168 52.037 0.037 0.000 0.766 217 A CB 0.246 19.173 19.000 -0.121 0.000 1.003 217 A HN 0.069 nan 8.150 nan 0.000 0.497 218 K N 1.985 122.430 120.400 0.076 0.000 2.307 218 K HA 0.274 4.597 4.320 0.004 0.000 0.263 218 K C -0.202 176.455 176.600 0.096 0.000 0.973 218 K CA -0.527 55.810 56.287 0.083 0.000 0.846 218 K CB 0.831 33.349 32.500 0.030 0.000 1.100 218 K HN 0.775 nan 8.250 nan 0.000 0.438 219 N N 1.509 120.296 118.700 0.146 0.000 2.735 219 N HA -0.269 4.473 4.740 0.004 0.000 0.248 219 N C 0.655 176.241 175.510 0.126 0.000 1.083 219 N CA 0.627 53.755 53.050 0.129 0.000 0.703 219 N CB -1.131 37.391 38.487 0.057 0.000 1.005 219 N HN 1.034 nan 8.380 nan 0.000 0.550 220 G N -1.937 106.958 108.800 0.158 0.000 2.184 220 G HA2 -0.215 3.748 3.960 0.004 0.000 0.264 220 G HA3 -0.215 3.748 3.960 0.004 0.000 0.264 220 G C 0.226 175.029 174.900 -0.161 0.000 0.975 220 G CA 0.459 45.475 45.100 -0.139 0.000 0.642 220 G HN 1.185 nan 8.290 nan 0.000 0.536 221 A N 0.562 123.340 122.820 -0.071 0.000 2.276 221 A HA 0.754 5.076 4.320 0.004 0.000 0.300 221 A C 0.402 177.940 177.584 -0.077 0.000 1.235 221 A CA -0.455 51.541 52.037 -0.068 0.000 0.867 221 A CB 0.555 19.537 19.000 -0.031 0.000 1.137 221 A HN 0.745 nan 8.150 nan 0.000 0.527 222 L N 2.261 123.424 121.223 -0.100 0.000 2.506 222 L HA 0.082 4.424 4.340 0.004 0.000 0.281 222 L C 1.857 178.693 176.870 -0.056 0.000 1.228 222 L CA 0.963 55.750 54.840 -0.088 0.000 0.850 222 L CB 0.062 42.058 42.059 -0.106 0.000 1.110 222 L HN 0.866 nan 8.230 nan 0.000 0.496 223 T N -0.166 114.363 114.554 -0.042 0.000 2.867 223 T HA -0.025 4.328 4.350 0.004 0.000 0.268 223 T C 0.588 175.268 174.700 -0.033 0.000 1.057 223 T CA 1.381 63.464 62.100 -0.029 0.000 1.136 223 T CB -0.080 68.776 68.868 -0.019 0.000 0.874 223 T HN 0.759 nan 8.240 nan 0.000 0.466 224 S N 0.291 115.965 115.700 -0.042 0.000 2.588 224 S HA 0.626 5.098 4.470 0.004 0.000 0.275 224 S C -3.349 171.215 174.600 -0.060 0.000 1.130 224 S CA -1.867 56.307 58.200 -0.043 0.000 0.855 224 S CB 1.780 64.958 63.200 -0.036 0.000 1.116 224 S HN -0.153 nan 8.310 nan 0.000 0.472 225 P HA 0.326 nan 4.420 nan 0.000 0.268 225 P C -1.155 176.089 177.300 -0.093 0.000 1.205 225 P CA -0.396 62.656 63.100 -0.080 0.000 0.771 225 P CB 0.239 31.902 31.700 -0.062 0.000 0.858 226 L N 2.556 123.696 121.223 -0.138 0.000 2.294 226 L HA 0.390 4.733 4.340 0.004 0.000 0.283 226 L C -0.197 176.560 176.870 -0.189 0.000 1.015 226 L CA -0.446 54.303 54.840 -0.153 0.000 0.831 226 L CB 0.890 42.840 42.059 -0.181 0.000 1.217 226 L HN 0.293 nan 8.230 nan 0.000 0.420 227 E N 5.179 125.307 120.200 -0.121 0.000 2.134 227 E HA 0.541 4.893 4.350 0.004 0.000 0.278 227 E C -1.134 175.423 176.600 -0.072 0.000 0.959 227 E CA -0.382 55.961 56.400 -0.094 0.000 0.783 227 E CB 0.792 30.468 29.700 -0.041 0.000 1.095 227 E HN 0.765 nan 8.360 nan 0.000 0.399 228 L N 2.852 124.037 121.223 -0.064 0.000 2.305 228 L HA 0.618 4.960 4.340 0.004 0.000 0.261 228 L C -0.221 176.733 176.870 0.140 0.000 1.100 228 L CA -1.284 53.569 54.840 0.022 0.000 1.073 228 L CB 1.122 43.162 42.059 -0.031 0.000 1.656 228 L HN 0.348 nan 8.230 nan 0.000 0.536 229 K N 1.139 121.653 120.400 0.189 0.000 2.371 229 K HA 0.426 4.748 4.320 0.004 0.000 0.251 229 K C -1.308 175.361 176.600 0.115 0.000 0.934 229 K CA -0.781 55.587 56.287 0.134 0.000 0.798 229 K CB 1.887 34.418 32.500 0.051 0.000 1.204 229 K HN 0.403 nan 8.250 nan 0.000 0.427 230 N N 0.313 119.022 118.700 0.015 0.000 2.408 230 N HA 0.122 4.864 4.740 0.004 0.000 0.260 230 N C 0.893 176.345 175.510 -0.097 0.000 1.242 230 N CA -0.087 52.872 53.050 -0.153 0.000 0.959 230 N CB 0.930 39.314 38.487 -0.173 0.000 1.201 230 N HN 0.638 nan 8.380 nan 0.000 0.511 231 A N 0.179 122.933 122.820 -0.110 0.000 2.121 231 A HA -0.156 4.167 4.320 0.004 0.000 0.218 231 A C 0.980 178.555 177.584 -0.014 0.000 1.154 231 A CA 1.370 53.391 52.037 -0.028 0.000 0.679 231 A CB -0.346 18.666 19.000 0.019 0.000 0.795 231 A HN 0.734 nan 8.150 nan 0.000 0.458 232 D N -2.246 118.136 120.400 -0.031 0.000 2.325 232 D HA 0.083 4.726 4.640 0.004 0.000 0.225 232 D C 0.119 176.412 176.300 -0.011 0.000 1.096 232 D CA 0.523 54.512 54.000 -0.018 0.000 0.844 232 D CB -0.141 40.645 40.800 -0.023 0.000 0.925 232 D HN 0.198 nan 8.370 nan 0.000 0.513 233 D N -0.346 120.049 120.400 -0.008 0.000 3.077 233 D HA -0.162 4.480 4.640 0.004 0.000 0.212 233 D C -0.337 175.968 176.300 0.008 0.000 1.125 233 D CA 1.380 55.381 54.000 0.002 0.000 0.970 233 D CB -1.652 39.149 40.800 0.003 0.000 1.110 233 D HN 0.536 nan 8.370 nan 0.000 0.419 234 T N -1.431 113.126 114.554 0.005 0.000 2.882 234 T HA 0.402 4.754 4.350 0.004 0.000 0.287 234 T C 0.643 175.371 174.700 0.046 0.000 1.014 234 T CA -0.538 61.572 62.100 0.017 0.000 1.049 234 T CB 1.546 70.418 68.868 0.006 0.000 1.001 234 T HN 0.356 nan 8.240 nan 0.000 0.525 235 K N 0.659 121.094 120.400 0.058 0.000 2.401 235 K HA 0.160 4.482 4.320 0.004 0.000 0.278 235 K C -1.134 175.570 176.600 0.174 0.000 1.018 235 K CA -0.718 55.625 56.287 0.093 0.000 0.981 235 K CB 0.430 32.968 32.500 0.062 0.000 0.933 235 K HN 0.705 nan 8.250 nan 0.000 0.477 236 W N 6.098 127.377 121.300 -0.035 0.000 2.338 236 W HA 0.359 5.022 4.660 0.004 0.000 0.315 236 W C -1.457 175.042 176.519 -0.033 0.000 1.005 236 W CA -1.739 55.582 57.345 -0.040 0.000 1.380 236 W CB 0.176 29.600 29.460 -0.060 0.000 1.235 236 W HN 0.548 nan 8.180 nan 0.000 0.409 237 I N 7.297 127.917 120.570 0.084 0.000 2.281 237 I HA 0.099 4.272 4.170 0.004 0.000 0.293 237 I C 0.128 176.127 176.117 -0.197 0.000 1.085 237 I CA -0.726 60.526 61.300 -0.080 0.000 1.257 237 I CB 0.469 38.460 38.000 -0.014 0.000 1.430 237 I HN -0.111 nan 8.210 nan 0.000 0.489 238 V N 7.609 127.274 119.914 -0.415 0.000 2.530 238 V HA 0.157 4.280 4.120 0.004 0.000 0.282 238 V C 0.936 176.897 176.094 -0.221 0.000 1.048 238 V CA 0.045 62.085 62.300 -0.433 0.000 0.997 238 V CB 1.603 33.030 31.823 -0.659 0.000 0.987 238 V HN 0.689 nan 8.190 nan 0.000 0.477 239 L N 4.065 125.203 121.223 -0.142 0.000 2.685 239 L HA 0.384 4.727 4.340 0.004 0.000 0.235 239 L C 0.916 177.727 176.870 -0.098 0.000 1.070 239 L CA 0.243 55.025 54.840 -0.097 0.000 0.888 239 L CB 0.286 42.313 42.059 -0.053 0.000 1.203 239 L HN 0.508 nan 8.230 nan 0.000 0.499 240 R N -0.958 119.480 120.500 -0.103 0.000 2.795 240 R HA 0.352 4.695 4.340 0.004 0.000 0.275 240 R C 0.745 176.955 176.300 -0.151 0.000 0.981 240 R CA -0.568 55.463 56.100 -0.116 0.000 0.917 240 R CB 2.623 32.881 30.300 -0.069 0.000 1.202 240 R HN -0.305 nan 8.270 nan 0.000 0.469 241 V N 1.500 121.270 119.914 -0.239 0.000 2.469 241 V HA -0.255 3.868 4.120 0.004 0.000 0.251 241 V C 0.984 176.999 176.094 -0.132 0.000 1.064 241 V CA 2.165 64.296 62.300 -0.282 0.000 1.066 241 V CB -0.557 30.881 31.823 -0.641 0.000 0.667 241 V HN 0.746 nan 8.190 nan 0.000 0.461 242 D N 0.096 120.447 120.400 -0.083 0.000 2.149 242 D HA -0.199 4.443 4.640 0.004 0.000 0.198 242 D C 2.123 178.452 176.300 0.048 0.000 0.990 242 D CA 1.349 55.346 54.000 -0.005 0.000 0.839 242 D CB -0.199 40.607 40.800 0.010 0.000 0.948 242 D HN 0.500 nan 8.370 nan 0.000 0.460 243 E N -0.614 119.625 120.200 0.064 0.000 2.152 243 E HA -0.030 4.322 4.350 0.004 0.000 0.192 243 E C 1.698 178.458 176.600 0.267 0.000 0.983 243 E CA 0.346 56.857 56.400 0.186 0.000 0.818 243 E CB 0.095 29.929 29.700 0.224 0.000 0.758 243 E HN 0.240 nan 8.360 nan 0.000 0.467 244 I N 0.230 120.865 120.570 0.108 0.000 3.081 244 I HA -0.010 4.163 4.170 0.004 0.000 0.274 244 I C 1.824 178.033 176.117 0.153 0.000 1.178 244 I CA 0.797 62.170 61.300 0.122 0.000 1.460 244 I CB 0.040 37.995 38.000 -0.074 0.000 1.137 244 I HN -0.138 nan 8.210 nan 0.000 0.443 245 K N 1.282 121.738 120.400 0.093 0.000 2.089 245 K HA -0.163 4.159 4.320 0.004 0.000 0.210 245 K C -0.712 175.969 176.600 0.135 0.000 1.048 245 K CA 2.130 58.477 56.287 0.099 0.000 0.926 245 K CB -1.144 31.397 32.500 0.069 0.000 0.714 245 K HN 0.243 nan 8.250 nan 0.000 0.448 246 P HA -0.131 nan 4.420 nan 0.000 0.218 246 P C 0.192 177.607 177.300 0.192 0.000 1.148 246 P CA 1.284 64.472 63.100 0.145 0.000 0.822 246 P CB 0.015 31.794 31.700 0.132 0.000 0.784 247 D N -2.033 118.520 120.400 0.254 0.000 2.347 247 D HA 0.011 4.654 4.640 0.004 0.000 0.215 247 D C 0.638 177.173 176.300 0.392 0.000 0.976 247 D CA 0.806 55.016 54.000 0.349 0.000 0.884 247 D CB -0.152 40.873 40.800 0.375 0.000 0.915 247 D HN 0.131 nan 8.370 nan 0.000 0.526 248 M N -0.126 119.639 119.600 0.275 0.000 2.188 248 M HA 0.307 4.790 4.480 0.004 0.000 0.357 248 M C 1.490 177.855 176.300 0.109 0.000 1.204 248 M CA -0.315 55.100 55.300 0.193 0.000 1.095 248 M CB 1.295 33.980 32.600 0.142 0.000 1.604 248 M HN -0.137 nan 8.290 nan 0.000 0.464 249 G N 3.786 112.608 108.800 0.037 0.000 2.559 249 G HA2 0.397 4.360 3.960 0.004 0.000 0.209 249 G HA3 0.397 4.360 3.960 0.004 0.000 0.209 249 G C 0.221 175.126 174.900 0.009 0.000 1.151 249 G CA 0.079 45.183 45.100 0.007 0.000 0.824 249 G HN 0.511 nan 8.290 nan 0.000 0.543 250 L N 0.541 121.778 121.223 0.024 0.000 2.482 250 L HA 0.451 4.794 4.340 0.004 0.000 0.263 250 L C -0.988 176.012 176.870 0.217 0.000 0.957 250 L CA -0.737 54.168 54.840 0.107 0.000 0.836 250 L CB 2.751 44.882 42.059 0.120 0.000 1.324 250 L HN -0.067 nan 8.230 nan 0.000 0.406 251 L N 1.922 123.215 121.223 0.117 0.000 2.326 251 L HA 0.350 4.693 4.340 0.004 0.000 0.278 251 L C 0.312 177.130 176.870 -0.087 0.000 1.092 251 L CA -0.477 54.348 54.840 -0.025 0.000 0.810 251 L CB 1.028 43.058 42.059 -0.049 0.000 1.153 251 L HN 0.571 nan 8.230 nan 0.000 0.439 252 N N 1.272 119.588 118.700 -0.640 0.000 2.374 252 N HA -0.114 4.629 4.740 0.004 0.000 0.241 252 N C -0.639 174.719 175.510 -0.254 0.000 1.262 252 N CA 0.080 52.722 53.050 -0.679 0.000 0.880 252 N CB 0.309 37.992 38.487 -1.339 0.000 1.105 252 N HN 0.329 nan 8.380 nan 0.000 0.438 253 Y N 2.506 122.698 120.300 -0.180 0.000 2.620 253 Y HA 0.259 4.811 4.550 0.004 0.000 0.330 253 Y C -0.596 175.190 175.900 -0.190 0.000 1.186 253 Y CA 0.077 58.099 58.100 -0.129 0.000 1.467 253 Y CB 0.250 38.666 38.460 -0.073 0.000 1.262 253 Y HN 0.191 nan 8.280 nan 0.000 0.550 254 V N 6.763 126.052 119.914 -1.041 0.000 2.577 254 V HA 0.283 4.406 4.120 0.004 0.000 0.303 254 V C -0.428 174.968 176.094 -1.163 0.000 1.042 254 V CA -0.802 60.892 62.300 -1.009 0.000 0.872 254 V CB 1.611 32.870 31.823 -0.940 0.000 0.998 254 V HN 0.903 nan 8.190 nan 0.000 0.423 255 S N 3.451 118.634 115.700 -0.862 0.000 2.585 255 S HA 0.784 5.256 4.470 0.004 0.000 0.273 255 S C 0.408 174.894 174.600 -0.190 0.000 1.339 255 S CA 0.392 58.346 58.200 -0.411 0.000 1.028 255 S CB 1.258 64.393 63.200 -0.108 0.000 0.906 255 S HN 2.446 nan 8.310 nan 0.000 0.528 256 G N 1.139 109.934 108.800 -0.008 0.000 2.707 256 G HA2 0.134 4.096 3.960 0.004 0.000 0.686 256 G HA3 0.134 4.096 3.960 0.004 0.000 0.686 256 G C -0.181 174.813 174.900 0.156 0.000 1.315 256 G CA -0.463 44.688 45.100 0.085 0.000 0.832 256 G HN 1.858 nan 8.290 nan 0.000 0.573 257 T N -2.156 112.420 114.554 0.037 0.000 2.828 257 T HA 0.707 5.059 4.350 0.004 0.000 0.290 257 T C 1.039 175.576 174.700 -0.271 0.000 1.019 257 T CA 0.654 62.716 62.100 -0.063 0.000 1.031 257 T CB 1.051 69.880 68.868 -0.064 0.000 1.001 257 T HN 2.399 nan 8.240 nan 0.000 0.531 258 c N 0.607 119.019 118.600 -0.313 0.000 3.323 258 c HA 0.734 5.306 4.570 0.004 0.000 0.324 258 c C -0.448 173.459 174.090 -0.305 0.000 1.428 258 c CA -1.218 54.846 56.329 -0.441 0.000 1.368 258 c CB 0.752 42.895 42.510 -0.612 0.000 1.731 258 c HN 0.965 nan 8.230 nan 0.000 0.455 259 Q N 1.311 120.899 119.800 -0.354 0.000 2.263 259 Q HA 0.335 4.678 4.340 0.004 0.000 0.270 259 Q C 1.244 176.904 176.000 -0.566 0.000 1.104 259 Q CA 1.201 56.718 55.803 -0.476 0.000 0.909 259 Q CB 0.789 29.136 28.738 -0.652 0.000 1.214 259 Q HN 0.995 nan 8.270 nan 0.000 0.400 260 T N -0.459 113.886 114.554 -0.347 0.000 3.043 260 T HA 0.078 4.430 4.350 0.004 0.000 0.263 260 T C 0.774 175.344 174.700 -0.216 0.000 1.094 260 T CA 0.782 62.738 62.100 -0.239 0.000 1.127 260 T CB -0.094 68.691 68.868 -0.138 0.000 0.905 260 T HN 0.642 nan 8.240 nan 0.000 0.490 261 T N 0.000 114.399 114.554 -0.258 0.000 3.816 261 T HA 0.000 4.352 4.350 0.004 0.000 0.228 261 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 261 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658