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 3odh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIKRIEVLI NNGSVPGIPM ILNEIQDAIK TVSWPEGNNS FVINPVRKGN DATA SEQUENCE GVKPIKNSCM RHLHQKGWAL EHPVRIKAEM RPGPLDAVKM IGGKAFALEW DATA SEQUENCE ETGNISSSHR AINKMVMGML ERVIIGGVLI LPSRDMYNYL TDRVGNFREL DATA SEQUENCE EPYFSVWRQF NLKDAYLAIV EIEHDSVDAQ VSLIPKGTDG RAIR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 K N 0.971 121.364 120.400 -0.011 0.000 2.098 2 K HA 0.738 5.058 4.320 -0.000 0.000 0.258 2 K C -0.971 175.596 176.600 -0.055 0.000 0.973 2 K CA -0.708 55.565 56.287 -0.023 0.000 0.898 2 K CB 1.584 34.071 32.500 -0.022 0.000 1.057 2 K HN 0.612 nan 8.250 nan 0.000 0.447 3 I N 3.035 123.580 120.570 -0.041 0.000 2.436 3 I HA 0.007 4.177 4.170 -0.000 0.000 0.289 3 I C 1.261 177.331 176.117 -0.078 0.000 1.083 3 I CA -0.074 61.192 61.300 -0.056 0.000 1.372 3 I CB 0.871 38.856 38.000 -0.026 0.000 1.408 3 I HN 0.819 nan 8.210 nan 0.000 0.516 4 K N 5.432 125.759 120.400 -0.121 0.000 2.211 4 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 4 K C 0.542 177.049 176.600 -0.155 0.000 1.052 4 K CA 0.536 56.737 56.287 -0.143 0.000 0.973 4 K CB 0.504 32.892 32.500 -0.187 0.000 0.766 4 K HN 0.556 nan 8.250 nan 0.000 0.466 5 R N 0.258 120.652 120.500 -0.178 0.000 2.979 5 R HA 0.220 4.560 4.340 -0.000 0.000 0.245 5 R C -2.006 174.210 176.300 -0.139 0.000 1.104 5 R CA -0.340 55.642 56.100 -0.197 0.000 1.056 5 R CB 0.728 30.803 30.300 -0.375 0.000 1.265 5 R HN -0.058 nan 8.270 nan 0.000 0.470 6 I N 3.017 123.565 120.570 -0.037 0.000 2.389 6 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 6 I C -0.617 175.547 176.117 0.079 0.000 0.999 6 I CA -0.907 60.420 61.300 0.046 0.000 1.129 6 I CB 1.946 39.987 38.000 0.068 0.000 1.288 6 I HN 0.573 nan 8.210 nan 0.000 0.444 7 E N 6.081 126.363 120.200 0.137 0.000 2.129 7 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 7 E C -1.340 175.225 176.600 -0.059 0.000 0.900 7 E CA -0.546 55.908 56.400 0.090 0.000 0.755 7 E CB 1.592 31.421 29.700 0.215 0.000 1.117 7 E HN 0.323 nan 8.360 nan 0.000 0.410 8 V N 7.539 127.411 119.914 -0.069 0.000 2.334 8 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 8 V C 1.262 177.247 176.094 -0.183 0.000 1.040 8 V CA -0.163 62.039 62.300 -0.164 0.000 0.866 8 V CB 0.732 32.502 31.823 -0.088 0.000 1.019 8 V HN 0.835 nan 8.190 nan 0.000 0.468 9 L N 4.918 125.990 121.223 -0.251 0.000 2.095 9 L HA 0.269 4.609 4.340 -0.000 0.000 0.204 9 L C 0.390 177.194 176.870 -0.110 0.000 1.080 9 L CA 1.364 56.098 54.840 -0.178 0.000 0.759 9 L CB 0.178 42.131 42.059 -0.176 0.000 0.914 9 L HN 0.450 nan 8.230 nan 0.000 0.439 10 I N -0.597 119.875 120.570 -0.164 0.000 2.607 10 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 10 I C -1.067 174.981 176.117 -0.116 0.000 1.129 10 I CA -0.513 60.736 61.300 -0.084 0.000 1.042 10 I CB 2.183 40.162 38.000 -0.035 0.000 1.242 10 I HN -0.079 nan 8.210 nan 0.000 0.421 11 N N 4.488 123.186 118.700 -0.005 0.000 2.839 11 N HA 0.156 4.896 4.740 -0.000 0.000 0.230 11 N C -0.846 174.729 175.510 0.108 0.000 1.388 11 N CA -0.414 52.697 53.050 0.102 0.000 0.747 11 N CB 0.449 39.016 38.487 0.133 0.000 1.411 11 N HN 0.645 nan 8.380 nan 0.000 0.556 12 N N 0.663 119.424 118.700 0.102 0.000 2.238 12 N HA 0.276 5.016 4.740 -0.000 0.000 0.235 12 N C 0.692 176.245 175.510 0.072 0.000 1.209 12 N CA 0.080 53.175 53.050 0.075 0.000 0.879 12 N CB 0.466 38.987 38.487 0.057 0.000 1.136 12 N HN 0.364 nan 8.380 nan 0.000 0.517 13 G N -0.893 107.960 108.800 0.089 0.000 2.945 13 G HA2 0.041 4.001 3.960 -0.000 0.000 0.225 13 G HA3 0.041 4.001 3.960 -0.000 0.000 0.225 13 G C -0.052 174.880 174.900 0.055 0.000 1.046 13 G CA -0.291 44.850 45.100 0.068 0.000 0.842 13 G HN 0.176 nan 8.290 nan 0.000 0.543 14 S N 0.122 115.859 115.700 0.063 0.000 3.507 14 S HA -0.019 4.451 4.470 -0.000 0.000 0.139 14 S C 0.256 174.866 174.600 0.016 0.000 0.333 14 S CA 0.717 58.940 58.200 0.037 0.000 1.411 14 S CB -1.386 61.834 63.200 0.034 0.000 0.973 14 S HN 1.131 nan 8.310 nan 0.000 0.248 15 V N 3.660 123.580 119.914 0.010 0.000 2.604 15 V HA 0.836 4.956 4.120 -0.000 0.000 0.305 15 V C -1.746 174.330 176.094 -0.030 0.000 1.043 15 V CA -2.136 60.160 62.300 -0.006 0.000 0.888 15 V CB 1.375 33.199 31.823 0.003 0.000 0.995 15 V HN 0.374 nan 8.190 nan 0.000 0.429 16 P HA 0.663 nan 4.420 nan 0.000 0.284 16 P C 0.431 177.672 177.300 -0.098 0.000 1.258 16 P CA 0.677 63.739 63.100 -0.063 0.000 0.824 16 P CB 1.554 33.225 31.700 -0.048 0.000 1.038 17 G N 0.941 109.672 108.800 -0.114 0.000 2.131 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 17 G C 0.595 175.364 174.900 -0.219 0.000 0.990 17 G CA -0.050 44.965 45.100 -0.141 0.000 0.671 17 G HN 0.405 nan 8.290 nan 0.000 0.521 18 I N 0.919 121.330 120.570 -0.265 0.000 2.353 18 I HA 0.020 4.190 4.170 -0.000 0.000 0.248 18 I C 0.309 176.226 176.117 -0.332 0.000 1.119 18 I CA 0.525 61.569 61.300 -0.427 0.000 1.417 18 I CB -1.745 35.924 38.000 -0.551 0.000 1.078 18 I HN 0.079 nan 8.210 nan 0.000 0.421 19 P HA -0.125 nan 4.420 nan 0.000 0.220 19 P C 1.904 179.143 177.300 -0.101 0.000 1.148 19 P CA 1.134 64.163 63.100 -0.120 0.000 0.803 19 P CB 0.044 31.701 31.700 -0.071 0.000 0.782 20 M N -1.423 118.105 119.600 -0.119 0.000 2.123 20 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 20 M C 2.011 178.266 176.300 -0.075 0.000 1.069 20 M CA 1.469 56.717 55.300 -0.086 0.000 1.133 20 M CB -1.348 31.197 32.600 -0.093 0.000 1.356 20 M HN -0.124 nan 8.290 nan 0.000 0.415 21 I N -0.788 119.685 120.570 -0.161 0.000 2.315 21 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 21 I C 2.120 178.216 176.117 -0.035 0.000 1.117 21 I CA 0.827 62.043 61.300 -0.139 0.000 1.404 21 I CB -0.392 37.318 38.000 -0.483 0.000 1.071 21 I HN 0.217 nan 8.210 nan 0.000 0.419 22 L N 0.412 121.571 121.223 -0.107 0.000 2.042 22 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 22 L C 2.096 178.989 176.870 0.037 0.000 1.076 22 L CA 1.988 56.825 54.840 -0.007 0.000 0.749 22 L CB -0.971 41.079 42.059 -0.015 0.000 0.893 22 L HN 0.405 nan 8.230 nan 0.000 0.432 23 N N -0.289 118.424 118.700 0.021 0.000 2.120 23 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 23 N C 1.685 177.241 175.510 0.076 0.000 1.024 23 N CA 1.133 54.207 53.050 0.039 0.000 0.852 23 N CB -0.013 38.488 38.487 0.024 0.000 1.003 23 N HN 0.381 nan 8.380 nan 0.000 0.424 24 E N 0.744 121.012 120.200 0.113 0.000 2.077 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 24 E C 1.968 178.645 176.600 0.128 0.000 0.989 24 E CA 0.790 57.295 56.400 0.177 0.000 0.800 24 E CB -0.076 29.811 29.700 0.313 0.000 0.746 24 E HN 0.386 nan 8.360 nan 0.000 0.452 25 I N 1.186 121.819 120.570 0.105 0.000 2.163 25 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 25 I C 2.515 178.654 176.117 0.037 0.000 1.085 25 I CA 1.467 62.784 61.300 0.028 0.000 1.347 25 I CB -0.219 37.836 38.000 0.091 0.000 1.044 25 I HN 0.108 nan 8.210 nan 0.000 0.408 26 Q N 0.332 120.162 119.800 0.050 0.000 2.084 26 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 26 Q C 1.881 177.888 176.000 0.012 0.000 0.978 26 Q CA 1.765 57.588 55.803 0.032 0.000 0.844 26 Q CB -0.130 28.626 28.738 0.031 0.000 0.898 26 Q HN 0.463 nan 8.270 nan 0.000 0.426 27 D N 0.346 120.760 120.400 0.024 0.000 2.104 27 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 27 D C 1.768 177.945 176.300 -0.205 0.000 0.994 27 D CA 1.496 55.476 54.000 -0.034 0.000 0.830 27 D CB -0.338 40.525 40.800 0.104 0.000 0.959 27 D HN 0.298 nan 8.370 nan 0.000 0.452 28 A N 0.723 123.505 122.820 -0.063 0.000 1.877 28 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 28 A C 2.409 179.951 177.584 -0.069 0.000 1.186 28 A CA 1.068 53.054 52.037 -0.085 0.000 0.620 28 A CB -0.796 18.218 19.000 0.023 0.000 0.822 28 A HN 0.221 nan 8.150 nan 0.000 0.443 29 I N -0.616 119.958 120.570 0.007 0.000 2.286 29 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 29 I C 2.529 178.667 176.117 0.035 0.000 1.115 29 I CA 1.811 63.154 61.300 0.072 0.000 1.392 29 I CB -0.258 37.786 38.000 0.075 0.000 1.065 29 I HN 0.376 nan 8.210 nan 0.000 0.418 30 K N 0.841 121.229 120.400 -0.019 0.000 2.097 30 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 30 K C 2.056 178.649 176.600 -0.011 0.000 1.049 30 K CA 1.920 58.199 56.287 -0.013 0.000 0.933 30 K CB -0.106 32.374 32.500 -0.034 0.000 0.717 30 K HN 0.438 nan 8.250 nan 0.000 0.442 31 T N -1.501 113.001 114.554 -0.086 0.000 3.098 31 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 31 T C 0.672 175.406 174.700 0.056 0.000 1.145 31 T CA 0.060 62.127 62.100 -0.056 0.000 1.092 31 T CB -0.227 68.552 68.868 -0.149 0.000 0.908 31 T HN -0.118 nan 8.240 nan 0.000 0.526 32 V N 2.757 122.741 119.914 0.116 0.000 2.446 32 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 32 V C 0.205 176.566 176.094 0.445 0.000 1.030 32 V CA -0.257 62.192 62.300 0.248 0.000 1.033 32 V CB 0.253 32.220 31.823 0.239 0.000 0.993 32 V HN 0.484 nan 8.190 nan 0.000 0.477 33 S N 4.873 120.827 115.700 0.424 0.000 2.568 33 S HA 0.703 5.173 4.470 -0.000 0.000 0.293 33 S C -1.162 173.515 174.600 0.128 0.000 1.089 33 S CA -0.691 57.682 58.200 0.288 0.000 0.945 33 S CB 2.336 65.599 63.200 0.104 0.000 1.077 33 S HN 0.815 nan 8.310 nan 0.000 0.485 34 W N 2.649 123.671 121.300 -0.464 0.000 3.439 34 W HA 0.350 5.010 4.660 -0.001 0.000 0.323 34 W C -3.422 172.874 176.519 -0.371 0.000 1.174 34 W CA -1.930 55.050 57.345 -0.609 0.000 1.224 34 W CB 1.646 30.334 29.460 -1.287 0.000 1.348 34 W HN 0.429 nan 8.180 nan 0.000 0.498 35 P HA -0.044 nan 4.420 nan 0.000 0.271 35 P C -0.209 176.634 177.300 -0.761 0.000 1.233 35 P CA 0.446 62.677 63.100 -1.449 0.000 0.789 35 P CB 0.567 31.704 31.700 -0.938 0.000 0.951 36 E N 0.643 120.392 120.200 -0.751 0.000 2.502 36 E HA 0.100 4.450 4.350 -0.000 0.000 0.261 36 E C 1.448 177.909 176.600 -0.233 0.000 0.974 36 E CA 1.508 57.716 56.400 -0.320 0.000 0.936 36 E CB -0.304 29.253 29.700 -0.240 0.000 0.926 36 E HN 0.818 nan 8.360 nan 0.000 0.459 37 G N 3.216 111.940 108.800 -0.127 0.000 2.284 37 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.230 37 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.230 37 G C 0.580 175.432 174.900 -0.080 0.000 1.021 37 G CA 0.152 45.197 45.100 -0.092 0.000 0.619 37 G HN 0.481 nan 8.290 nan 0.000 0.510 38 N N 1.061 119.696 118.700 -0.108 0.000 2.294 38 N HA 0.370 5.110 4.740 -0.000 0.000 0.248 38 N C 1.249 176.742 175.510 -0.028 0.000 1.300 38 N CA 0.368 53.372 53.050 -0.078 0.000 0.925 38 N CB 0.160 38.583 38.487 -0.108 0.000 1.188 38 N HN 0.514 nan 8.380 nan 0.000 0.512 39 N N -2.069 116.626 118.700 -0.009 0.000 2.230 39 N HA 0.060 4.800 4.740 -0.000 0.000 0.202 39 N C -0.707 174.831 175.510 0.046 0.000 1.119 39 N CA -0.270 52.789 53.050 0.016 0.000 0.851 39 N CB 0.046 38.539 38.487 0.010 0.000 0.990 39 N HN 0.380 nan 8.380 nan 0.000 0.497 40 S N -1.587 114.150 115.700 0.062 0.000 2.656 40 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 40 S C -1.580 173.130 174.600 0.183 0.000 1.168 40 S CA -1.079 57.195 58.200 0.125 0.000 0.817 40 S CB 0.668 63.932 63.200 0.108 0.000 1.146 40 S HN 0.004 nan 8.310 nan 0.000 0.475 41 F N 1.956 121.988 119.950 0.136 0.000 2.308 41 F HA 0.655 5.182 4.527 0.000 0.000 0.370 41 F C -0.838 175.091 175.800 0.214 0.000 1.100 41 F CA -0.546 57.578 58.000 0.207 0.000 1.108 41 F CB 0.845 39.973 39.000 0.214 0.000 1.293 41 F HN 0.503 nan 8.300 nan 0.000 0.478 42 V N 7.914 127.872 119.914 0.073 0.000 2.398 42 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 42 V C -0.174 175.962 176.094 0.068 0.000 1.026 42 V CA -0.852 61.517 62.300 0.114 0.000 0.868 42 V CB 1.657 33.510 31.823 0.050 0.000 0.982 42 V HN 0.659 nan 8.190 nan 0.000 0.443 43 I N 3.948 124.555 120.570 0.062 0.000 2.441 43 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 43 I C 0.023 176.033 176.117 -0.177 0.000 0.994 43 I CA -0.570 60.705 61.300 -0.042 0.000 1.144 43 I CB 1.702 39.724 38.000 0.037 0.000 1.314 43 I HN 0.630 nan 8.210 nan 0.000 0.445 44 N N 8.952 127.559 118.700 -0.156 0.000 2.420 44 N HA 0.196 4.936 4.740 -0.000 0.000 0.262 44 N C -2.123 173.149 175.510 -0.397 0.000 1.144 44 N CA -1.933 50.998 53.050 -0.199 0.000 0.952 44 N CB 0.890 39.324 38.487 -0.089 0.000 1.081 44 N HN 0.307 nan 8.380 nan 0.000 0.480 45 P HA 0.008 nan 4.420 nan 0.000 0.249 45 P C -0.449 176.593 177.300 -0.430 0.000 1.686 45 P CA -0.035 62.420 63.100 -1.075 0.000 0.873 45 P CB -0.161 31.081 31.700 -0.762 0.000 1.828 46 V N 0.783 120.576 119.914 -0.201 0.000 2.498 46 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 46 V C 1.465 177.633 176.094 0.123 0.000 1.048 46 V CA -0.521 61.769 62.300 -0.017 0.000 0.967 46 V CB 0.226 32.033 31.823 -0.027 0.000 0.988 46 V HN 0.257 nan 8.190 nan 0.000 0.473 47 R N 4.282 124.858 120.500 0.127 0.000 2.513 47 R HA 0.081 4.421 4.340 -0.000 0.000 0.333 47 R C 0.950 177.276 176.300 0.044 0.000 0.925 47 R CA 0.554 56.718 56.100 0.107 0.000 1.072 47 R CB -1.445 28.892 30.300 0.062 0.000 0.914 47 R HN 0.890 nan 8.270 nan 0.000 0.408 48 K N 0.625 121.031 120.400 0.010 0.000 3.016 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 48 K C 1.224 177.811 176.600 -0.022 0.000 1.043 48 K CA 1.006 57.264 56.287 -0.049 0.000 0.761 48 K CB -1.628 30.826 32.500 -0.078 0.000 1.230 48 K HN 0.914 nan 8.250 nan 0.000 0.485 49 G N -0.063 108.742 108.800 0.008 0.000 2.887 49 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.211 49 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.211 49 G C 0.255 175.140 174.900 -0.025 0.000 1.152 49 G CA -0.191 44.905 45.100 -0.006 0.000 0.769 49 G HN 0.211 nan 8.290 nan 0.000 0.541 50 N N 0.723 119.404 118.700 -0.032 0.000 2.399 50 N HA 0.403 5.143 4.740 -0.000 0.000 0.295 50 N C 0.152 175.624 175.510 -0.062 0.000 1.048 50 N CA -0.275 52.730 53.050 -0.075 0.000 0.886 50 N CB 2.119 40.540 38.487 -0.111 0.000 1.185 50 N HN 0.087 nan 8.380 nan 0.000 0.487 51 G N -0.458 108.300 108.800 -0.070 0.000 2.562 51 G HA2 0.326 4.286 3.960 -0.000 0.000 0.275 51 G HA3 0.326 4.286 3.960 -0.000 0.000 0.275 51 G C 1.050 175.928 174.900 -0.037 0.000 1.196 51 G CA -0.479 44.598 45.100 -0.039 0.000 0.908 51 G HN 0.384 nan 8.290 nan 0.000 0.524 52 V N -2.152 117.769 119.914 0.011 0.000 3.612 52 V HA 0.305 4.425 4.120 -0.000 0.000 0.268 52 V C 2.059 178.204 176.094 0.086 0.000 1.365 52 V CA 0.982 63.319 62.300 0.060 0.000 1.044 52 V CB -0.221 31.660 31.823 0.096 0.000 0.820 52 V HN 0.677 nan 8.190 nan 0.000 0.444 53 K N 1.678 122.111 120.400 0.056 0.000 2.044 53 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 53 K C -0.451 176.177 176.600 0.046 0.000 1.049 53 K CA 2.377 58.695 56.287 0.053 0.000 0.927 53 K CB -0.950 31.573 32.500 0.038 0.000 0.713 53 K HN 0.513 nan 8.250 nan 0.000 0.443 54 P HA -0.003 nan 4.420 nan 0.000 0.236 54 P C 0.937 178.298 177.300 0.101 0.000 1.177 54 P CA 0.708 63.861 63.100 0.090 0.000 0.773 54 P CB 0.036 31.842 31.700 0.177 0.000 0.878 55 I N 1.171 121.818 120.570 0.130 0.000 2.163 55 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 55 I C 2.412 178.505 176.117 -0.040 0.000 1.085 55 I CA 1.713 63.143 61.300 0.216 0.000 1.347 55 I CB -0.721 37.476 38.000 0.328 0.000 1.044 55 I HN 0.071 nan 8.210 nan 0.000 0.408 56 K N 0.901 121.059 120.400 -0.404 0.000 2.280 56 K HA -0.172 4.148 4.320 -0.000 0.000 0.202 56 K C 1.614 177.847 176.600 -0.612 0.000 1.047 56 K CA 1.466 57.031 56.287 -1.203 0.000 0.942 56 K CB -0.364 31.322 32.500 -1.356 0.000 0.739 56 K HN 0.252 nan 8.250 nan 0.000 0.457 57 N N 1.514 120.049 118.700 -0.274 0.000 2.018 57 N HA -0.142 4.598 4.740 -0.000 0.000 0.196 57 N C 1.810 177.254 175.510 -0.110 0.000 1.043 57 N CA 1.939 54.899 53.050 -0.151 0.000 0.856 57 N CB -0.707 37.754 38.487 -0.045 0.000 1.042 57 N HN 0.218 nan 8.380 nan 0.000 0.423 58 S N -0.050 115.620 115.700 -0.050 0.000 2.383 58 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 58 S C 2.254 176.839 174.600 -0.026 0.000 1.030 58 S CA 0.998 59.194 58.200 -0.007 0.000 1.002 58 S CB -0.550 62.673 63.200 0.038 0.000 0.829 58 S HN 0.580 nan 8.310 nan 0.000 0.467 59 C N 1.682 120.916 119.300 -0.110 0.000 2.446 59 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 59 C C 2.543 177.470 174.990 -0.105 0.000 1.275 59 C CA 0.642 59.601 59.018 -0.098 0.000 1.727 59 C CB -1.156 26.499 27.740 -0.141 0.000 2.010 59 C HN 0.421 nan 8.230 nan 0.000 0.486 60 M N 0.770 120.263 119.600 -0.179 0.000 2.200 60 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 60 M C 2.305 178.586 176.300 -0.032 0.000 1.066 60 M CA 1.408 56.629 55.300 -0.132 0.000 1.127 60 M CB -1.704 30.795 32.600 -0.169 0.000 1.379 60 M HN 0.537 nan 8.290 nan 0.000 0.420 61 R N -0.683 119.809 120.500 -0.013 0.000 2.081 61 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 61 R C 2.231 178.591 176.300 0.099 0.000 1.131 61 R CA 1.960 58.092 56.100 0.054 0.000 0.960 61 R CB -0.470 29.853 30.300 0.038 0.000 0.856 61 R HN 0.352 nan 8.270 nan 0.000 0.436 62 H N 0.437 119.496 119.070 -0.017 0.000 2.319 62 H HA -0.089 4.467 4.556 0.000 0.000 0.299 62 H C 2.011 177.315 175.328 -0.041 0.000 1.092 62 H CA 2.330 58.365 56.048 -0.021 0.000 1.302 62 H CB -0.170 29.569 29.762 -0.038 0.000 1.373 62 H HN 0.168 nan 8.280 nan 0.000 0.497 63 L N -1.130 120.043 121.223 -0.083 0.000 2.027 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 63 L C 2.501 179.389 176.870 0.029 0.000 1.074 63 L CA 1.697 56.354 54.840 -0.305 0.000 0.745 63 L CB -0.631 41.048 42.059 -0.634 0.000 0.898 63 L HN 0.400 nan 8.230 nan 0.000 0.433 64 H N 0.332 119.405 119.070 0.005 0.000 2.352 64 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 64 H C 2.313 177.668 175.328 0.046 0.000 1.097 64 H CA 1.851 57.940 56.048 0.069 0.000 1.311 64 H CB 0.066 29.849 29.762 0.036 0.000 1.377 64 H HN 0.303 nan 8.280 nan 0.000 0.504 65 Q N -0.077 119.709 119.800 -0.023 0.000 2.226 65 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 65 Q C 1.526 177.450 176.000 -0.127 0.000 0.975 65 Q CA 1.222 56.966 55.803 -0.098 0.000 0.866 65 Q CB 0.124 28.823 28.738 -0.066 0.000 0.915 65 Q HN 0.424 nan 8.270 nan 0.000 0.440 66 K N -0.709 119.640 120.400 -0.085 0.000 2.458 66 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 66 K C 0.543 177.197 176.600 0.090 0.000 1.024 66 K CA 0.410 56.704 56.287 0.011 0.000 1.108 66 K CB 0.582 33.129 32.500 0.079 0.000 0.846 66 K HN 0.320 nan 8.250 nan 0.000 0.518 67 G N 0.755 109.564 108.800 0.014 0.000 2.132 67 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.234 67 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.234 67 G C -0.516 174.400 174.900 0.028 0.000 0.989 67 G CA -0.480 44.596 45.100 -0.041 0.000 0.676 67 G HN 0.176 nan 8.290 nan 0.000 0.522 68 W N 0.618 121.872 121.300 -0.077 0.000 2.170 68 W HA 0.637 5.297 4.660 0.000 0.000 0.336 68 W C 0.647 177.184 176.519 0.031 0.000 1.283 68 W CA 0.196 57.534 57.345 -0.012 0.000 1.224 68 W CB 0.732 30.211 29.460 0.031 0.000 1.132 68 W HN 0.612 nan 8.180 nan 0.000 0.571 69 A N 4.456 127.416 122.820 0.233 0.000 2.289 69 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 69 A C -0.727 177.018 177.584 0.268 0.000 1.208 69 A CA -0.635 51.535 52.037 0.223 0.000 0.845 69 A CB 0.105 19.199 19.000 0.157 0.000 1.125 69 A HN 0.668 nan 8.150 nan 0.000 0.517 70 L N 1.878 123.253 121.223 0.253 0.000 2.357 70 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 70 L C 0.100 177.062 176.870 0.154 0.000 1.080 70 L CA -0.576 54.375 54.840 0.185 0.000 0.803 70 L CB 0.800 42.925 42.059 0.110 0.000 1.174 70 L HN 0.783 nan 8.230 nan 0.000 0.443 71 E N 0.974 121.253 120.200 0.132 0.000 2.230 71 E HA -0.272 4.077 4.350 -0.000 0.000 0.206 71 E C -0.537 176.137 176.600 0.122 0.000 1.309 71 E CA 0.628 57.088 56.400 0.100 0.000 0.697 71 E CB -1.547 28.186 29.700 0.054 0.000 1.146 71 E HN 0.601 nan 8.360 nan 0.000 0.363 72 H N 0.958 120.063 119.070 0.059 0.000 2.723 72 H HA 0.284 4.840 4.556 -0.000 0.000 0.294 72 H C -2.158 173.188 175.328 0.030 0.000 1.079 72 H CA -1.766 54.312 56.048 0.051 0.000 1.411 72 H CB 0.871 30.672 29.762 0.066 0.000 1.439 72 H HN -0.062 nan 8.280 nan 0.000 0.474 73 P HA -0.062 nan 4.420 nan 0.000 0.268 73 P C -0.560 176.601 177.300 -0.231 0.000 1.205 73 P CA -0.145 62.819 63.100 -0.226 0.000 0.771 73 P CB 0.911 32.488 31.700 -0.205 0.000 0.858 74 V N 2.842 122.704 119.914 -0.087 0.000 2.313 74 V HA 0.244 4.364 4.120 -0.000 0.000 0.252 74 V C 1.692 177.754 176.094 -0.052 0.000 1.112 74 V CA -0.044 62.231 62.300 -0.041 0.000 0.984 74 V CB -0.758 31.054 31.823 -0.018 0.000 1.157 74 V HN 0.598 nan 8.190 nan 0.000 0.493 75 R N 4.920 125.384 120.500 -0.059 0.000 4.556 75 R HA 0.431 4.771 4.340 -0.000 0.000 0.197 75 R C 0.063 176.347 176.300 -0.027 0.000 1.791 75 R CA -0.010 56.061 56.100 -0.049 0.000 1.526 75 R CB -0.936 29.331 30.300 -0.055 0.000 1.410 75 R HN 0.757 nan 8.270 nan 0.000 0.826 76 I N 1.170 121.725 120.570 -0.025 0.000 2.754 76 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 76 I C 0.647 176.754 176.117 -0.017 0.000 1.166 76 I CA 0.146 61.434 61.300 -0.020 0.000 1.417 76 I CB 1.240 39.227 38.000 -0.022 0.000 1.382 76 I HN 0.398 nan 8.210 nan 0.000 0.588 77 K N 6.265 126.658 120.400 -0.013 0.000 2.187 77 K HA 0.526 4.846 4.320 -0.000 0.000 0.242 77 K C -0.619 175.976 176.600 -0.009 0.000 1.179 77 K CA -0.105 56.175 56.287 -0.010 0.000 1.097 77 K CB 0.174 32.670 32.500 -0.008 0.000 1.634 77 K HN 0.653 nan 8.250 nan 0.000 0.335 78 A N 1.099 123.913 122.820 -0.010 0.000 2.605 78 A HA 0.162 4.482 4.320 -0.000 0.000 0.294 78 A C 0.763 178.342 177.584 -0.008 0.000 1.062 78 A CA -0.778 51.255 52.037 -0.008 0.000 0.682 78 A CB 1.025 20.020 19.000 -0.008 0.000 1.278 78 A HN 0.557 nan 8.150 nan 0.000 0.410 79 E N 1.044 121.240 120.200 -0.006 0.000 2.110 79 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 79 E C 0.395 176.991 176.600 -0.007 0.000 0.988 79 E CA 1.278 57.674 56.400 -0.006 0.000 0.804 79 E CB -0.133 29.565 29.700 -0.004 0.000 0.745 79 E HN 0.624 nan 8.360 nan 0.000 0.458 80 M N 1.598 121.194 119.600 -0.006 0.000 2.129 80 M HA 0.404 4.884 4.480 -0.000 0.000 0.348 80 M C -0.653 175.642 176.300 -0.010 0.000 1.116 80 M CA -0.269 55.027 55.300 -0.007 0.000 1.022 80 M CB 1.822 34.420 32.600 -0.004 0.000 1.599 80 M HN -0.046 nan 8.290 nan 0.000 0.449 81 R N 2.572 123.065 120.500 -0.012 0.000 2.744 81 R HA 0.671 5.011 4.340 -0.000 0.000 0.279 81 R C -2.538 173.753 176.300 -0.015 0.000 0.977 81 R CA -1.800 54.290 56.100 -0.016 0.000 0.906 81 R CB 1.420 31.708 30.300 -0.020 0.000 1.197 81 R HN 0.421 nan 8.270 nan 0.000 0.463 82 P HA 0.190 nan 4.420 nan 0.000 0.274 82 P C 0.107 177.399 177.300 -0.014 0.000 1.237 82 P CA -0.429 62.662 63.100 -0.016 0.000 0.793 82 P CB 0.509 32.196 31.700 -0.023 0.000 0.977 83 G N 0.890 109.685 108.800 -0.008 0.000 2.553 83 G HA2 0.430 4.390 3.960 -0.000 0.000 0.278 83 G HA3 0.430 4.390 3.960 -0.000 0.000 0.278 83 G C -2.527 172.373 174.900 -0.000 0.000 1.349 83 G CA -1.115 43.982 45.100 -0.005 0.000 1.037 83 G HN 0.347 nan 8.290 nan 0.000 0.508 84 P HA 0.241 nan 4.420 nan 0.000 0.272 84 P C -0.363 176.966 177.300 0.048 0.000 1.230 84 P CA -0.303 62.810 63.100 0.023 0.000 0.788 84 P CB 0.646 32.362 31.700 0.026 0.000 0.949 85 L N 2.158 123.432 121.223 0.085 0.000 2.350 85 L HA 0.142 4.482 4.340 -0.000 0.000 0.275 85 L C 1.518 178.462 176.870 0.123 0.000 1.099 85 L CA -0.271 54.629 54.840 0.099 0.000 0.808 85 L CB 0.162 42.294 42.059 0.123 0.000 1.149 85 L HN 0.339 nan 8.230 nan 0.000 0.442 86 D N 1.994 122.461 120.400 0.111 0.000 2.154 86 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 86 D C 0.444 176.831 176.300 0.144 0.000 1.003 86 D CA 1.900 55.969 54.000 0.114 0.000 0.849 86 D CB 0.161 41.037 40.800 0.128 0.000 0.942 86 D HN 0.626 nan 8.370 nan 0.000 0.446 87 A N -1.076 121.861 122.820 0.195 0.000 2.589 87 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 87 A C -1.389 176.424 177.584 0.381 0.000 1.062 87 A CA -0.527 51.686 52.037 0.294 0.000 0.686 87 A CB 1.972 21.130 19.000 0.264 0.000 1.282 87 A HN -0.064 nan 8.150 nan 0.000 0.404 88 V N 1.268 121.394 119.914 0.354 0.000 2.841 88 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 88 V C -0.787 175.224 176.094 -0.138 0.000 1.090 88 V CA -0.654 61.709 62.300 0.106 0.000 0.930 88 V CB 2.322 33.955 31.823 -0.315 0.000 1.014 88 V HN 0.974 nan 8.190 nan 0.000 0.425 89 K N 4.777 124.838 120.400 -0.564 0.000 2.235 89 K HA 0.593 4.913 4.320 -0.000 0.000 0.266 89 K C -0.704 175.603 176.600 -0.488 0.000 0.980 89 K CA -0.462 55.244 56.287 -0.968 0.000 0.849 89 K CB 1.122 32.545 32.500 -1.794 0.000 1.098 89 K HN 0.432 nan 8.250 nan 0.000 0.445 90 M N 6.196 125.562 119.600 -0.389 0.000 2.108 90 M HA 0.201 4.681 4.480 -0.000 0.000 0.347 90 M C 0.231 176.399 176.300 -0.220 0.000 1.326 90 M CA -0.267 54.888 55.300 -0.241 0.000 1.126 90 M CB -0.094 32.403 32.600 -0.172 0.000 1.606 90 M HN 0.584 nan 8.290 nan 0.000 0.462 91 I N 2.035 122.502 120.570 -0.173 0.000 4.827 91 I HA 0.207 4.377 4.170 -0.000 0.000 0.222 91 I C 1.795 177.853 176.117 -0.098 0.000 0.965 91 I CA 0.516 61.732 61.300 -0.140 0.000 1.531 91 I CB -0.482 37.443 38.000 -0.125 0.000 1.390 91 I HN 0.753 nan 8.210 nan 0.000 0.440 92 G N -0.585 108.171 108.800 -0.072 0.000 4.178 92 G HA2 0.433 4.393 3.960 -0.000 0.000 0.287 92 G HA3 0.433 4.393 3.960 -0.000 0.000 0.287 92 G C 0.861 175.736 174.900 -0.043 0.000 1.293 92 G CA 0.147 45.214 45.100 -0.054 0.000 1.393 92 G HN 0.949 nan 8.290 nan 0.000 0.623 93 G N 0.119 108.890 108.800 -0.048 0.000 2.179 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 93 G C 0.428 175.309 174.900 -0.031 0.000 0.977 93 G CA 0.407 45.486 45.100 -0.034 0.000 0.641 93 G HN 0.650 nan 8.290 nan 0.000 0.533 94 K N 0.475 120.850 120.400 -0.042 0.000 2.138 94 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 94 K C 0.170 176.739 176.600 -0.053 0.000 0.965 94 K CA 0.035 56.303 56.287 -0.032 0.000 0.868 94 K CB 1.941 34.429 32.500 -0.019 0.000 1.083 94 K HN 0.463 nan 8.250 nan 0.000 0.443 95 A N 2.919 125.713 122.820 -0.043 0.000 2.304 95 A HA 0.540 4.860 4.320 -0.000 0.000 0.323 95 A C -1.396 176.186 177.584 -0.003 0.000 1.195 95 A CA -0.522 51.466 52.037 -0.082 0.000 0.826 95 A CB 0.191 19.110 19.000 -0.135 0.000 1.184 95 A HN 0.722 nan 8.150 nan 0.000 0.496 96 F N 2.716 122.556 119.950 -0.182 0.000 2.449 96 F HA 0.636 5.163 4.527 -0.000 0.000 0.342 96 F C 0.322 176.111 175.800 -0.020 0.000 1.127 96 F CA -0.386 57.556 58.000 -0.097 0.000 0.975 96 F CB 1.313 40.237 39.000 -0.127 0.000 1.146 96 F HN 0.756 nan 8.300 nan 0.000 0.444 97 A N 6.500 129.170 122.820 -0.250 0.000 2.293 97 A HA 0.725 5.045 4.320 -0.000 0.000 0.302 97 A C -1.677 175.968 177.584 0.102 0.000 1.119 97 A CA -0.710 51.316 52.037 -0.018 0.000 0.823 97 A CB 1.201 20.146 19.000 -0.093 0.000 1.097 97 A HN 0.932 nan 8.150 nan 0.000 0.491 98 L N 0.750 122.126 121.223 0.255 0.000 2.409 98 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 98 L C -1.046 175.906 176.870 0.137 0.000 0.980 98 L CA -0.315 54.653 54.840 0.212 0.000 0.826 98 L CB 1.822 44.015 42.059 0.224 0.000 1.268 98 L HN 0.660 nan 8.230 nan 0.000 0.407 99 E N 5.258 125.511 120.200 0.089 0.000 2.129 99 E HA 0.129 4.479 4.350 -0.000 0.000 0.268 99 E C -1.554 175.128 176.600 0.136 0.000 0.900 99 E CA -0.343 56.114 56.400 0.094 0.000 0.755 99 E CB 1.915 31.625 29.700 0.016 0.000 1.117 99 E HN 0.549 nan 8.360 nan 0.000 0.410 100 W N 4.312 125.610 121.300 -0.004 0.000 2.287 100 W HA 0.179 4.839 4.660 -0.000 0.000 0.313 100 W C -0.716 175.805 176.519 0.003 0.000 1.267 100 W CA -0.134 57.209 57.345 -0.003 0.000 1.201 100 W CB 0.924 30.378 29.460 -0.009 0.000 1.196 100 W HN 0.337 nan 8.180 nan 0.000 0.536 101 E N 4.063 124.009 120.200 -0.424 0.000 2.255 101 E HA 0.089 4.439 4.350 -0.000 0.000 0.245 101 E C 0.401 176.840 176.600 -0.268 0.000 0.909 101 E CA -0.087 56.193 56.400 -0.201 0.000 0.747 101 E CB 1.313 30.946 29.700 -0.112 0.000 1.215 101 E HN 0.442 nan 8.360 nan 0.000 0.424 102 T N -0.917 113.654 114.554 0.029 0.000 3.215 102 T HA 0.315 4.665 4.350 -0.000 0.000 0.271 102 T C 0.841 175.616 174.700 0.126 0.000 1.012 102 T CA -0.428 61.737 62.100 0.108 0.000 0.899 102 T CB 0.562 69.599 68.868 0.283 0.000 1.089 102 T HN 0.256 nan 8.240 nan 0.000 0.552 103 G N 1.342 110.206 108.800 0.106 0.000 2.611 103 G HA2 0.236 4.196 3.960 -0.000 0.000 0.273 103 G HA3 0.236 4.196 3.960 -0.000 0.000 0.273 103 G C 0.061 175.009 174.900 0.080 0.000 1.305 103 G CA -0.745 44.409 45.100 0.091 0.000 1.010 103 G HN 0.431 nan 8.290 nan 0.000 0.509 104 N N -0.701 118.042 118.700 0.073 0.000 2.345 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.243 104 N C 1.644 177.202 175.510 0.080 0.000 1.246 104 N CA -0.372 52.723 53.050 0.076 0.000 0.863 104 N CB 0.568 39.090 38.487 0.058 0.000 1.096 104 N HN 0.279 nan 8.380 nan 0.000 0.446 105 I N 3.544 124.169 120.570 0.091 0.000 2.185 105 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 105 I C 2.318 178.507 176.117 0.119 0.000 1.088 105 I CA 1.988 63.339 61.300 0.085 0.000 1.347 105 I CB -0.758 37.279 38.000 0.063 0.000 1.041 105 I HN 0.725 nan 8.210 nan 0.000 0.415 106 S N -1.477 114.272 115.700 0.082 0.000 2.442 106 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 106 S C 2.145 176.814 174.600 0.115 0.000 1.007 106 S CA 1.201 59.443 58.200 0.070 0.000 0.965 106 S CB -1.018 62.167 63.200 -0.025 0.000 0.773 106 S HN 0.539 nan 8.310 nan 0.000 0.504 107 S N 1.436 117.187 115.700 0.085 0.000 2.419 107 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 107 S C 1.951 176.583 174.600 0.054 0.000 1.016 107 S CA 1.256 59.495 58.200 0.065 0.000 0.974 107 S CB -0.784 62.449 63.200 0.056 0.000 0.786 107 S HN 0.631 nan 8.310 nan 0.000 0.492 108 S N 0.392 116.125 115.700 0.055 0.000 2.419 108 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 108 S C 1.532 176.080 174.600 -0.086 0.000 1.016 108 S CA 0.827 59.005 58.200 -0.037 0.000 0.974 108 S CB -0.463 62.701 63.200 -0.060 0.000 0.786 108 S HN 0.683 nan 8.310 nan 0.000 0.492 109 H N 0.558 119.613 119.070 -0.025 0.000 2.395 109 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 109 H C 2.532 177.836 175.328 -0.040 0.000 1.070 109 H CA 1.193 57.244 56.048 0.005 0.000 1.356 109 H CB -0.032 29.738 29.762 0.013 0.000 1.401 109 H HN 0.294 nan 8.280 nan 0.000 0.524 110 R N 1.060 121.605 120.500 0.076 0.000 2.066 110 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 110 R C 2.531 178.800 176.300 -0.051 0.000 1.131 110 R CA 1.202 57.311 56.100 0.014 0.000 0.955 110 R CB -0.177 30.135 30.300 0.020 0.000 0.851 110 R HN 0.214 nan 8.270 nan 0.000 0.432 111 A N 1.615 124.395 122.820 -0.067 0.000 1.892 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 111 A C 2.115 179.572 177.584 -0.212 0.000 1.188 111 A CA 1.588 53.558 52.037 -0.111 0.000 0.631 111 A CB -0.564 18.378 19.000 -0.096 0.000 0.822 111 A HN 0.319 nan 8.150 nan 0.000 0.447 112 I N 0.414 120.779 120.570 -0.341 0.000 2.142 112 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 112 I C 2.087 177.953 176.117 -0.418 0.000 1.078 112 I CA 1.741 62.715 61.300 -0.544 0.000 1.343 112 I CB -1.976 35.339 38.000 -1.142 0.000 1.046 112 I HN 0.461 nan 8.210 nan 0.000 0.405 113 N N 0.599 119.134 118.700 -0.275 0.000 2.149 113 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 113 N C 1.904 177.303 175.510 -0.184 0.000 1.019 113 N CA 1.095 54.032 53.050 -0.188 0.000 0.857 113 N CB -0.067 38.390 38.487 -0.050 0.000 0.997 113 N HN 0.371 nan 8.380 nan 0.000 0.426 114 K N 1.019 121.329 120.400 -0.149 0.000 2.057 114 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 114 K C 1.999 178.511 176.600 -0.146 0.000 1.050 114 K CA 1.008 57.225 56.287 -0.117 0.000 0.935 114 K CB 0.063 32.516 32.500 -0.077 0.000 0.715 114 K HN 0.131 nan 8.250 nan 0.000 0.439 115 M N 0.244 119.730 119.600 -0.190 0.000 2.175 115 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 115 M C 2.114 178.267 176.300 -0.245 0.000 1.063 115 M CA 1.060 56.238 55.300 -0.204 0.000 1.119 115 M CB 0.009 32.472 32.600 -0.229 0.000 1.377 115 M HN -0.009 nan 8.290 nan 0.000 0.415 116 V N 0.373 120.087 119.914 -0.334 0.000 2.295 116 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 116 V C 2.554 178.454 176.094 -0.324 0.000 1.049 116 V CA 1.432 63.464 62.300 -0.447 0.000 1.024 116 V CB -0.502 30.834 31.823 -0.813 0.000 0.648 116 V HN 0.454 nan 8.190 nan 0.000 0.447 117 M N 0.270 119.724 119.600 -0.242 0.000 2.080 117 M HA -0.144 4.335 4.480 -0.000 0.000 0.260 117 M C 2.400 178.630 176.300 -0.116 0.000 1.068 117 M CA 2.231 57.441 55.300 -0.151 0.000 1.109 117 M CB -2.016 30.520 32.600 -0.105 0.000 1.342 117 M HN 0.448 nan 8.290 nan 0.000 0.405 118 G N 0.082 108.815 108.800 -0.112 0.000 2.513 118 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 118 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 118 G C 1.596 176.448 174.900 -0.080 0.000 1.160 118 G CA 1.309 46.360 45.100 -0.081 0.000 0.767 118 G HN 0.438 nan 8.290 nan 0.000 0.571 119 M N -0.302 119.231 119.600 -0.112 0.000 2.236 119 M HA 0.185 4.665 4.480 -0.000 0.000 0.266 119 M C 2.584 178.839 176.300 -0.074 0.000 1.070 119 M CA 0.620 55.866 55.300 -0.091 0.000 1.137 119 M CB -0.251 32.282 32.600 -0.110 0.000 1.378 119 M HN 0.133 nan 8.290 nan 0.000 0.426 120 L N -0.038 121.127 121.223 -0.097 0.000 2.079 120 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 120 L C 2.013 178.859 176.870 -0.039 0.000 1.081 120 L CA 1.016 55.816 54.840 -0.067 0.000 0.752 120 L CB -0.391 41.619 42.059 -0.082 0.000 0.896 120 L HN 0.283 nan 8.230 nan 0.000 0.433 121 E N -0.102 120.072 120.200 -0.043 0.000 2.474 121 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 121 E C 0.145 176.734 176.600 -0.019 0.000 1.039 121 E CA -0.088 56.296 56.400 -0.027 0.000 0.881 121 E CB 0.475 30.158 29.700 -0.029 0.000 0.970 121 E HN 0.288 nan 8.360 nan 0.000 0.486 122 R N -0.470 120.017 120.500 -0.022 0.000 3.878 122 R HA -0.139 4.201 4.340 -0.000 0.000 0.330 122 R C 1.341 177.638 176.300 -0.005 0.000 1.186 122 R CA 0.952 57.044 56.100 -0.012 0.000 0.885 122 R CB -3.097 27.200 30.300 -0.005 0.000 1.377 122 R HN 0.243 nan 8.270 nan 0.000 0.523 123 V N -1.403 118.508 119.914 -0.005 0.000 3.406 123 V HA 0.276 4.396 4.120 -0.000 0.000 0.263 123 V C 1.239 177.344 176.094 0.019 0.000 1.172 123 V CA 1.182 63.491 62.300 0.014 0.000 1.140 123 V CB -0.276 31.560 31.823 0.023 0.000 0.784 123 V HN 0.340 nan 8.190 nan 0.000 0.467 124 I N -2.224 118.340 120.570 -0.010 0.000 2.865 124 I HA 0.563 4.732 4.170 -0.000 0.000 0.302 124 I C 0.823 176.921 176.117 -0.032 0.000 1.140 124 I CA -1.009 60.274 61.300 -0.029 0.000 1.021 124 I CB 2.236 40.196 38.000 -0.067 0.000 1.233 124 I HN 0.041 nan 8.210 nan 0.000 0.427 125 I N 0.186 120.748 120.570 -0.012 0.000 3.427 125 I HA 0.701 4.870 4.170 -0.000 0.000 0.288 125 I C 0.761 176.893 176.117 0.025 0.000 1.249 125 I CA 0.211 61.528 61.300 0.028 0.000 1.421 125 I CB 0.130 38.178 38.000 0.079 0.000 1.086 125 I HN 0.844 nan 8.210 nan 0.000 0.448 126 G N -0.221 108.515 108.800 -0.106 0.000 2.322 126 G HA2 0.540 4.500 3.960 -0.000 0.000 0.295 126 G HA3 0.540 4.500 3.960 -0.000 0.000 0.295 126 G C -1.291 173.167 174.900 -0.735 0.000 1.369 126 G CA -0.221 44.740 45.100 -0.232 0.000 0.821 126 G HN 0.461 nan 8.290 nan 0.000 0.536 127 G N -1.929 106.470 108.800 -0.668 0.000 2.576 127 G HA2 0.819 4.779 3.960 -0.000 0.000 0.290 127 G HA3 0.819 4.779 3.960 -0.000 0.000 0.290 127 G C -1.053 173.697 174.900 -0.250 0.000 1.442 127 G CA 0.456 45.111 45.100 -0.742 0.000 0.792 127 G HN 2.000 nan 8.290 nan 0.000 0.491 128 V N -1.610 118.277 119.914 -0.044 0.000 2.769 128 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 128 V C -0.762 175.341 176.094 0.016 0.000 1.061 128 V CA -1.185 61.173 62.300 0.096 0.000 0.931 128 V CB 1.612 33.601 31.823 0.276 0.000 1.010 128 V HN 1.078 nan 8.190 nan 0.000 0.433 129 L N 4.664 125.873 121.223 -0.024 0.000 2.313 129 L HA 0.718 5.058 4.340 -0.000 0.000 0.283 129 L C -0.671 176.184 176.870 -0.025 0.000 1.013 129 L CA -0.176 54.635 54.840 -0.049 0.000 0.816 129 L CB 1.142 43.128 42.059 -0.122 0.000 1.236 129 L HN 0.725 nan 8.230 nan 0.000 0.419 130 I N 6.825 127.356 120.570 -0.065 0.000 2.354 130 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 130 I C -0.485 175.424 176.117 -0.347 0.000 0.989 130 I CA -0.544 60.660 61.300 -0.160 0.000 1.188 130 I CB 1.407 39.313 38.000 -0.157 0.000 1.342 130 I HN 0.664 nan 8.210 nan 0.000 0.457 131 L N 5.256 126.315 121.223 -0.274 0.000 2.671 131 L HA 0.755 5.095 4.340 -0.000 0.000 0.259 131 L C -3.075 173.688 176.870 -0.179 0.000 1.021 131 L CA -2.045 52.617 54.840 -0.296 0.000 0.871 131 L CB 2.131 44.102 42.059 -0.146 0.000 1.472 131 L HN 0.141 nan 8.230 nan 0.000 0.410 132 P HA 0.157 nan 4.420 nan 0.000 0.272 132 P C -0.621 176.680 177.300 0.003 0.000 1.230 132 P CA -0.127 62.921 63.100 -0.087 0.000 0.788 132 P CB 0.915 32.602 31.700 -0.021 0.000 0.949 133 S N 1.307 116.991 115.700 -0.028 0.000 2.614 133 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 133 S C 1.264 175.889 174.600 0.041 0.000 1.303 133 S CA -0.325 57.868 58.200 -0.011 0.000 1.000 133 S CB 0.748 63.894 63.200 -0.089 0.000 0.935 133 S HN 0.335 nan 8.310 nan 0.000 0.551 134 R N 0.781 121.300 120.500 0.031 0.000 2.120 134 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 134 R C 1.089 177.428 176.300 0.066 0.000 1.123 134 R CA 1.950 58.068 56.100 0.030 0.000 0.975 134 R CB -1.040 29.236 30.300 -0.039 0.000 0.866 134 R HN 0.759 nan 8.270 nan 0.000 0.446 135 D N -0.118 120.292 120.400 0.017 0.000 2.144 135 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 135 D C 1.754 178.038 176.300 -0.027 0.000 0.984 135 D CA 1.602 55.597 54.000 -0.008 0.000 0.834 135 D CB -0.163 40.672 40.800 0.059 0.000 0.955 135 D HN 0.339 nan 8.370 nan 0.000 0.465 136 M N -0.858 118.803 119.600 0.102 0.000 2.123 136 M HA -0.170 4.309 4.480 -0.000 0.000 0.263 136 M C 2.155 178.492 176.300 0.062 0.000 1.069 136 M CA 1.077 56.510 55.300 0.221 0.000 1.133 136 M CB -0.209 32.502 32.600 0.185 0.000 1.356 136 M HN 0.037 nan 8.290 nan 0.000 0.415 137 Y N 1.629 121.896 120.300 -0.055 0.000 2.133 137 Y HA -0.395 4.155 4.550 0.000 0.000 0.279 137 Y C 1.507 177.337 175.900 -0.116 0.000 1.209 137 Y CA 2.672 60.735 58.100 -0.062 0.000 1.152 137 Y CB -0.943 37.489 38.460 -0.047 0.000 0.961 137 Y HN 0.455 nan 8.280 nan 0.000 0.512 138 N N -1.558 117.000 118.700 -0.237 0.000 2.348 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 138 N C 0.318 175.608 175.510 -0.367 0.000 1.019 138 N CA 1.094 53.909 53.050 -0.392 0.000 0.880 138 N CB -0.223 37.988 38.487 -0.460 0.000 0.965 138 N HN 0.406 nan 8.380 nan 0.000 0.437 139 Y N 0.162 120.415 120.300 -0.078 0.000 2.467 139 Y HA 0.363 4.914 4.550 0.000 0.000 0.250 139 Y C 0.329 176.167 175.900 -0.104 0.000 1.155 139 Y CA -0.284 57.770 58.100 -0.077 0.000 1.249 139 Y CB 0.044 38.473 38.460 -0.052 0.000 1.146 139 Y HN -0.078 nan 8.280 nan 0.000 0.524 140 L N -0.751 120.432 121.223 -0.067 0.000 2.331 140 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 140 L C 0.600 177.375 176.870 -0.159 0.000 1.015 140 L CA -1.114 53.672 54.840 -0.090 0.000 0.807 140 L CB 0.938 42.950 42.059 -0.077 0.000 1.293 140 L HN -0.173 nan 8.230 nan 0.000 0.451 141 T N 0.706 115.203 114.554 -0.096 0.000 2.830 141 T HA -0.114 4.236 4.350 -0.000 0.000 0.282 141 T C -0.070 174.544 174.700 -0.144 0.000 1.024 141 T CA 0.149 62.199 62.100 -0.085 0.000 1.144 141 T CB -0.238 68.611 68.868 -0.032 0.000 1.035 141 T HN 0.446 nan 8.240 nan 0.000 0.507 142 D N 2.867 123.195 120.400 -0.121 0.000 2.583 142 D HA -0.058 4.581 4.640 -0.000 0.000 0.232 142 D C 0.882 177.182 176.300 -0.000 0.000 1.128 142 D CA 0.423 54.358 54.000 -0.107 0.000 0.859 142 D CB 0.357 41.135 40.800 -0.037 0.000 1.169 142 D HN 0.461 nan 8.370 nan 0.000 0.481 143 R N 0.267 120.842 120.500 0.124 0.000 3.872 143 R HA -0.145 4.195 4.340 -0.000 0.000 0.341 143 R C 0.217 176.668 176.300 0.253 0.000 1.172 143 R CA 0.825 57.088 56.100 0.272 0.000 0.901 143 R CB -3.061 27.323 30.300 0.139 0.000 1.422 143 R HN 0.349 nan 8.270 nan 0.000 0.523 144 V N -1.946 118.119 119.914 0.251 0.000 3.385 144 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 144 V C 1.453 177.696 176.094 0.247 0.000 1.082 144 V CA -0.002 62.413 62.300 0.192 0.000 1.085 144 V CB 0.822 32.716 31.823 0.118 0.000 1.152 144 V HN 0.246 nan 8.190 nan 0.000 0.465 145 G N 1.641 110.517 108.800 0.127 0.000 2.391 145 G HA2 0.373 4.333 3.960 -0.000 0.000 0.234 145 G HA3 0.373 4.333 3.960 -0.000 0.000 0.234 145 G C -0.262 174.681 174.900 0.071 0.000 1.284 145 G CA 0.200 45.338 45.100 0.063 0.000 0.873 145 G HN 1.603 nan 8.290 nan 0.000 0.549 146 N N 0.254 118.946 118.700 -0.014 0.000 2.452 146 N HA 0.258 4.998 4.740 -0.000 0.000 0.277 146 N C 0.169 175.682 175.510 0.006 0.000 1.078 146 N CA -0.891 52.142 53.050 -0.029 0.000 0.947 146 N CB 1.118 39.448 38.487 -0.261 0.000 1.655 146 N HN 0.244 nan 8.380 nan 0.000 0.490 147 F N 1.891 121.801 119.950 -0.067 0.000 2.063 147 F HA -0.177 4.350 4.527 0.000 0.000 0.298 147 F C 2.500 178.266 175.800 -0.058 0.000 1.109 147 F CA 1.839 59.831 58.000 -0.014 0.000 1.212 147 F CB 0.014 39.016 39.000 0.004 0.000 0.973 147 F HN 0.716 nan 8.300 nan 0.000 0.480 148 R N 0.394 120.986 120.500 0.154 0.000 2.113 148 R HA -0.275 4.065 4.340 -0.000 0.000 0.244 148 R C 2.287 178.495 176.300 -0.154 0.000 1.142 148 R CA 2.203 58.307 56.100 0.008 0.000 0.953 148 R CB -0.676 29.613 30.300 -0.018 0.000 0.860 148 R HN 0.470 nan 8.270 nan 0.000 0.438 149 E N -0.285 119.820 120.200 -0.157 0.000 2.333 149 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 149 E C 1.487 178.049 176.600 -0.064 0.000 1.007 149 E CA 0.622 56.950 56.400 -0.119 0.000 0.845 149 E CB 0.144 29.770 29.700 -0.124 0.000 0.766 149 E HN 0.206 nan 8.360 nan 0.000 0.507 150 L N 0.678 121.801 121.223 -0.167 0.000 2.375 150 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 150 L C 1.699 178.227 176.870 -0.569 0.000 1.108 150 L CA 1.113 55.860 54.840 -0.155 0.000 0.830 150 L CB -0.115 41.907 42.059 -0.062 0.000 0.959 150 L HN 0.077 nan 8.230 nan 0.000 0.457 151 E N 0.045 119.697 120.200 -0.914 0.000 2.114 151 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 151 E C -0.670 175.369 176.600 -0.934 0.000 1.008 151 E CA 1.691 57.248 56.400 -1.405 0.000 0.810 151 E CB -0.909 28.349 29.700 -0.737 0.000 0.739 151 E HN 0.424 nan 8.360 nan 0.000 0.456 152 P HA -0.138 nan 4.420 nan 0.000 0.225 152 P C 0.331 177.232 177.300 -0.664 0.000 1.148 152 P CA 1.163 63.939 63.100 -0.540 0.000 0.779 152 P CB -0.071 31.308 31.700 -0.535 0.000 0.780 153 Y N -3.175 116.784 120.300 -0.568 0.000 2.511 153 Y HA 0.070 4.620 4.550 -0.000 0.000 0.279 153 Y C 1.949 177.417 175.900 -0.720 0.000 1.157 153 Y CA 0.060 57.693 58.100 -0.780 0.000 1.300 153 Y CB -0.609 37.118 38.460 -1.222 0.000 1.052 153 Y HN -0.147 nan 8.280 nan 0.000 0.529 154 F N 0.243 119.951 119.950 -0.403 0.000 2.134 154 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 154 F C 2.668 178.388 175.800 -0.133 0.000 1.097 154 F CA 1.247 59.154 58.000 -0.155 0.000 1.264 154 F CB -1.421 37.536 39.000 -0.072 0.000 1.001 154 F HN 0.114 nan 8.300 nan 0.000 0.479 155 S N -0.093 115.616 115.700 0.015 0.000 2.419 155 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 155 S C 2.156 176.689 174.600 -0.111 0.000 1.016 155 S CA 1.094 59.267 58.200 -0.046 0.000 0.974 155 S CB -1.203 61.948 63.200 -0.083 0.000 0.786 155 S HN 0.271 nan 8.310 nan 0.000 0.492 156 V N 0.053 119.841 119.914 -0.210 0.000 2.407 156 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 156 V C 1.982 177.958 176.094 -0.197 0.000 1.041 156 V CA 1.148 63.306 62.300 -0.237 0.000 1.040 156 V CB -0.897 30.775 31.823 -0.251 0.000 0.671 156 V HN 0.668 nan 8.190 nan 0.000 0.455 157 W N 0.620 121.890 121.300 -0.050 0.000 2.519 157 W HA 0.153 4.813 4.660 -0.000 0.000 0.266 157 W C 2.673 179.164 176.519 -0.046 0.000 1.253 157 W CA 0.650 57.978 57.345 -0.028 0.000 1.274 157 W CB -0.825 28.720 29.460 0.142 0.000 1.114 157 W HN 0.265 nan 8.180 nan 0.000 0.596 158 R N 0.386 120.960 120.500 0.124 0.000 2.237 158 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 158 R C 1.696 178.000 176.300 0.006 0.000 1.080 158 R CA 0.867 57.005 56.100 0.064 0.000 0.995 158 R CB -0.123 30.197 30.300 0.033 0.000 0.875 158 R HN 0.303 nan 8.270 nan 0.000 0.462 159 Q N -0.586 119.151 119.800 -0.105 0.000 2.360 159 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 159 Q C -0.604 175.294 176.000 -0.170 0.000 0.915 159 Q CA -0.123 55.590 55.803 -0.150 0.000 0.943 159 Q CB 0.359 28.988 28.738 -0.182 0.000 1.064 159 Q HN 0.096 nan 8.270 nan 0.000 0.511 160 F N 2.001 121.994 119.950 0.073 0.000 2.529 160 F HA 0.023 4.550 4.527 -0.000 0.000 0.365 160 F C 0.735 176.552 175.800 0.028 0.000 1.102 160 F CA -0.389 57.640 58.000 0.049 0.000 1.271 160 F CB 0.270 39.295 39.000 0.041 0.000 1.120 160 F HN -0.073 nan 8.300 nan 0.000 0.579 161 N N 5.293 124.126 118.700 0.222 0.000 2.645 161 N HA 0.318 5.058 4.740 -0.000 0.000 0.233 161 N C -0.753 174.823 175.510 0.110 0.000 1.058 161 N CA -0.104 53.023 53.050 0.128 0.000 0.942 161 N CB 0.457 38.998 38.487 0.089 0.000 1.210 161 N HN 0.449 nan 8.380 nan 0.000 0.512 162 L N 0.615 121.894 121.223 0.093 0.000 2.322 162 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 162 L C 0.901 177.795 176.870 0.041 0.000 1.012 162 L CA -1.041 53.829 54.840 0.051 0.000 0.815 162 L CB 0.855 42.929 42.059 0.026 0.000 1.295 162 L HN 0.223 nan 8.230 nan 0.000 0.438 163 K N 0.076 120.493 120.400 0.028 0.000 2.183 163 K HA 0.324 4.644 4.320 -0.000 0.000 0.274 163 K C -0.095 176.526 176.600 0.035 0.000 1.009 163 K CA -0.595 55.709 56.287 0.030 0.000 0.888 163 K CB 0.335 32.848 32.500 0.022 0.000 1.078 163 K HN 0.735 nan 8.250 nan 0.000 0.459 164 D N -0.317 120.109 120.400 0.043 0.000 2.735 164 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 164 D C -0.112 176.231 176.300 0.072 0.000 1.175 164 D CA 1.531 55.563 54.000 0.053 0.000 0.683 164 D CB -1.354 39.469 40.800 0.039 0.000 1.008 164 D HN 1.060 nan 8.370 nan 0.000 0.416 165 A N 0.622 123.494 122.820 0.087 0.000 2.380 165 A HA 0.759 5.079 4.320 -0.000 0.000 0.315 165 A C -1.185 176.500 177.584 0.168 0.000 1.101 165 A CA -0.755 51.337 52.037 0.091 0.000 0.771 165 A CB 2.030 21.057 19.000 0.045 0.000 1.287 165 A HN 0.211 nan 8.150 nan 0.000 0.436 166 Y N 0.975 121.288 120.300 0.022 0.000 2.396 166 Y HA 0.603 5.153 4.550 -0.000 0.000 0.332 166 Y C -1.777 174.113 175.900 -0.017 0.000 1.034 166 Y CA -0.884 57.249 58.100 0.054 0.000 1.057 166 Y CB 1.881 40.447 38.460 0.176 0.000 1.220 166 Y HN 0.769 nan 8.280 nan 0.000 0.440 167 L N 5.971 126.901 121.223 -0.489 0.000 2.482 167 L HA 0.963 5.303 4.340 -0.000 0.000 0.269 167 L C -1.683 174.884 176.870 -0.505 0.000 0.967 167 L CA -0.315 54.293 54.840 -0.387 0.000 0.851 167 L CB 1.514 43.426 42.059 -0.244 0.000 1.242 167 L HN 0.719 nan 8.230 nan 0.000 0.404 168 A N 5.403 128.022 122.820 -0.335 0.000 2.454 168 A HA 0.896 5.216 4.320 -0.000 0.000 0.302 168 A C -1.400 176.136 177.584 -0.080 0.000 1.079 168 A CA -0.585 51.326 52.037 -0.210 0.000 0.731 168 A CB 1.450 20.395 19.000 -0.092 0.000 1.299 168 A HN 0.498 nan 8.150 nan 0.000 0.413 169 I N 2.076 122.614 120.570 -0.053 0.000 2.378 169 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 169 I C -0.526 175.713 176.117 0.205 0.000 0.992 169 I CA -0.633 60.698 61.300 0.051 0.000 1.154 169 I CB 1.067 39.081 38.000 0.023 0.000 1.315 169 I HN 0.256 nan 8.210 nan 0.000 0.448 170 V N 5.896 125.906 119.914 0.159 0.000 2.347 170 V HA 0.269 4.389 4.120 -0.000 0.000 0.280 170 V C 0.429 176.577 176.094 0.089 0.000 1.021 170 V CA -0.758 61.608 62.300 0.110 0.000 0.847 170 V CB 1.599 33.460 31.823 0.063 0.000 0.990 170 V HN 0.709 nan 8.190 nan 0.000 0.444 171 E N 5.254 125.445 120.200 -0.015 0.000 2.229 171 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 171 E C -0.587 175.925 176.600 -0.147 0.000 1.030 171 E CA -0.393 55.932 56.400 -0.125 0.000 0.836 171 E CB 0.975 30.362 29.700 -0.522 0.000 1.068 171 E HN 0.762 nan 8.360 nan 0.000 0.401 172 I N 0.503 120.984 120.570 -0.148 0.000 2.863 172 I HA 0.690 4.860 4.170 -0.000 0.000 0.311 172 I C -0.495 175.505 176.117 -0.195 0.000 1.026 172 I CA -0.865 60.334 61.300 -0.168 0.000 1.077 172 I CB 2.002 39.889 38.000 -0.188 0.000 1.262 172 I HN 0.479 nan 8.210 nan 0.000 0.461 173 E N 1.683 121.753 120.200 -0.218 0.000 2.412 173 E HA 0.297 4.647 4.350 -0.000 0.000 0.279 173 E C -1.219 175.206 176.600 -0.292 0.000 0.984 173 E CA -0.774 55.435 56.400 -0.319 0.000 0.788 173 E CB 1.534 31.002 29.700 -0.387 0.000 1.277 173 E HN 0.830 nan 8.360 nan 0.000 0.455 174 H N 1.760 120.811 119.070 -0.032 0.000 2.836 174 H HA 0.077 4.633 4.556 0.000 0.000 0.368 174 H C -0.212 175.213 175.328 0.162 0.000 1.164 174 H CA 0.083 56.212 56.048 0.136 0.000 1.425 174 H CB 0.786 30.756 29.762 0.345 0.000 1.414 174 H HN 0.549 nan 8.280 nan 0.000 0.614 175 D N 0.526 121.138 120.400 0.355 0.000 2.149 175 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 175 D C 0.654 177.112 176.300 0.262 0.000 0.972 175 D CA 1.460 55.598 54.000 0.229 0.000 0.835 175 D CB 0.339 41.257 40.800 0.196 0.000 0.966 175 D HN 0.641 nan 8.370 nan 0.000 0.476 176 S N -0.822 115.091 115.700 0.355 0.000 2.636 176 S HA 0.455 4.925 4.470 -0.000 0.000 0.268 176 S C -0.902 173.800 174.600 0.169 0.000 1.159 176 S CA -0.978 57.380 58.200 0.263 0.000 0.815 176 S CB 2.121 65.405 63.200 0.141 0.000 1.130 176 S HN -0.027 nan 8.310 nan 0.000 0.471 177 V N -0.663 119.277 119.914 0.042 0.000 2.628 177 V HA 0.907 5.027 4.120 -0.000 0.000 0.306 177 V C -1.533 174.521 176.094 -0.068 0.000 1.045 177 V CA -0.329 61.902 62.300 -0.114 0.000 0.905 177 V CB 1.545 33.237 31.823 -0.219 0.000 0.997 177 V HN 1.060 nan 8.190 nan 0.000 0.436 178 D N 3.426 123.772 120.400 -0.089 0.000 2.763 178 D HA 0.561 5.201 4.640 -0.000 0.000 0.235 178 D C 0.424 176.680 176.300 -0.073 0.000 1.334 178 D CA 0.136 54.102 54.000 -0.057 0.000 0.950 178 D CB 2.153 42.939 40.800 -0.024 0.000 1.433 178 D HN 0.895 nan 8.370 nan 0.000 0.580 179 A N 3.342 126.119 122.820 -0.072 0.000 2.239 179 A HA -0.035 4.285 4.320 -0.000 0.000 0.209 179 A C 1.426 178.985 177.584 -0.042 0.000 1.171 179 A CA 0.882 52.876 52.037 -0.071 0.000 0.768 179 A CB -0.051 18.911 19.000 -0.064 0.000 0.790 179 A HN 0.623 nan 8.150 nan 0.000 0.478 180 Q N -0.524 119.258 119.800 -0.030 0.000 2.378 180 Q HA 0.136 4.476 4.340 -0.000 0.000 0.216 180 Q C 0.648 176.642 176.000 -0.010 0.000 0.892 180 Q CA 0.274 56.066 55.803 -0.019 0.000 0.931 180 Q CB 0.442 29.169 28.738 -0.019 0.000 1.086 180 Q HN 0.640 nan 8.270 nan 0.000 0.528 181 V N -0.081 119.832 119.914 -0.002 0.000 3.051 181 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 181 V C 0.464 176.605 176.094 0.078 0.000 1.083 181 V CA -0.914 61.403 62.300 0.028 0.000 1.104 181 V CB 1.192 33.049 31.823 0.057 0.000 1.027 181 V HN 0.222 nan 8.190 nan 0.000 0.483 182 S N 3.565 119.336 115.700 0.118 0.000 2.579 182 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 182 S C -0.128 174.655 174.600 0.304 0.000 1.345 182 S CA -0.650 57.655 58.200 0.175 0.000 1.031 182 S CB 0.103 63.396 63.200 0.156 0.000 0.892 182 S HN 0.724 nan 8.310 nan 0.000 0.529 183 L N 1.583 122.912 121.223 0.177 0.000 2.417 183 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 183 L C 0.272 177.201 176.870 0.098 0.000 1.158 183 L CA -0.640 54.249 54.840 0.082 0.000 0.819 183 L CB 0.293 42.367 42.059 0.024 0.000 1.112 183 L HN 0.628 nan 8.230 nan 0.000 0.458 184 I N 4.400 124.826 120.570 -0.241 0.000 2.452 184 I HA 0.121 4.290 4.170 -0.000 0.000 0.287 184 I C -1.751 174.302 176.117 -0.105 0.000 1.079 184 I CA -1.706 59.352 61.300 -0.402 0.000 1.387 184 I CB 0.449 37.995 38.000 -0.756 0.000 1.404 184 I HN 0.357 nan 8.210 nan 0.000 0.522 185 P HA 0.085 nan 4.420 nan 0.000 0.269 185 P C -0.954 176.347 177.300 0.003 0.000 1.215 185 P CA -0.210 62.908 63.100 0.029 0.000 0.780 185 P CB 0.699 32.441 31.700 0.069 0.000 0.898 186 K N 0.914 121.319 120.400 0.007 0.000 2.110 186 K HA 0.523 4.843 4.320 -0.000 0.000 0.263 186 K C 0.878 177.487 176.600 0.015 0.000 0.975 186 K CA -0.657 55.634 56.287 0.006 0.000 0.895 186 K CB 1.443 33.944 32.500 0.002 0.000 1.060 186 K HN 0.534 nan 8.250 nan 0.000 0.448 187 G N -0.212 108.598 108.800 0.016 0.000 2.525 187 G HA2 0.103 4.063 3.960 -0.000 0.000 0.287 187 G HA3 0.103 4.063 3.960 -0.000 0.000 0.287 187 G C 0.514 175.423 174.900 0.015 0.000 1.350 187 G CA -0.389 44.721 45.100 0.018 0.000 1.039 187 G HN 0.597 nan 8.290 nan 0.000 0.513 188 T N -1.907 112.656 114.554 0.015 0.000 3.176 188 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 188 T C -0.139 174.569 174.700 0.013 0.000 1.021 188 T CA -0.264 61.844 62.100 0.013 0.000 0.905 188 T CB -0.209 68.666 68.868 0.012 0.000 1.057 188 T HN 0.327 nan 8.240 nan 0.000 0.558 189 D N 1.776 122.185 120.400 0.015 0.000 2.449 189 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 189 D C 1.545 177.854 176.300 0.014 0.000 1.149 189 D CA 1.349 55.359 54.000 0.016 0.000 0.878 189 D CB 0.000 40.812 40.800 0.019 0.000 1.198 189 D HN 0.343 nan 8.370 nan 0.000 0.446 190 G N 1.714 110.523 108.800 0.014 0.000 2.634 190 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.318 190 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.318 190 G C 0.857 175.764 174.900 0.011 0.000 1.207 190 G CA 0.053 45.160 45.100 0.013 0.000 0.987 190 G HN 0.485 nan 8.290 nan 0.000 0.547 191 R N 1.568 122.074 120.500 0.011 0.000 2.388 191 R HA 0.528 4.868 4.340 -0.000 0.000 0.247 191 R C 2.524 178.829 176.300 0.008 0.000 0.931 191 R CA 1.250 57.356 56.100 0.009 0.000 1.082 191 R CB -0.779 29.527 30.300 0.009 0.000 1.135 191 R HN 0.704 nan 8.270 nan 0.000 0.525 192 A N 1.548 124.373 122.820 0.008 0.000 1.903 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 192 A C 1.915 179.503 177.584 0.007 0.000 1.191 192 A CA 1.355 53.396 52.037 0.008 0.000 0.638 192 A CB -0.223 18.782 19.000 0.009 0.000 0.823 192 A HN 0.103 nan 8.150 nan 0.000 0.451 193 I N -1.053 119.521 120.570 0.008 0.000 2.277 193 I HA 0.009 4.179 4.170 -0.000 0.000 0.243 193 I C 1.463 177.584 176.117 0.006 0.000 1.094 193 I CA 1.431 62.736 61.300 0.007 0.000 1.393 193 I CB -0.999 37.005 38.000 0.007 0.000 1.078 193 I HN 0.611 nan 8.210 nan 0.000 0.417 194 R N 0.000 120.504 120.500 0.006 0.000 2.786 194 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 194 R CA 0.000 56.103 56.100 0.006 0.000 0.921 194 R CB 0.000 30.303 30.300 0.006 0.000 0.687 194 R HN 0.000 nan 8.270 nan 0.000 0.535