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 1ph5_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 9 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 9 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 10 Q N 1.206 121.004 119.800 -0.002 0.000 2.468 10 Q HA 0.392 4.731 4.340 -0.001 0.000 0.263 10 Q C -1.038 174.949 176.000 -0.021 0.000 0.979 10 Q CA 0.029 55.824 55.803 -0.014 0.000 0.932 10 Q CB 1.475 30.219 28.738 0.009 0.000 1.462 10 Q HN 0.614 nan 8.270 nan 0.000 0.403 11 Q N 0.567 120.322 119.800 -0.075 0.000 2.353 11 Q HA 0.281 4.621 4.340 -0.001 0.000 0.240 11 Q C -0.316 175.684 176.000 -0.000 0.000 0.868 11 Q CA 0.180 55.941 55.803 -0.071 0.000 0.944 11 Q CB 1.216 29.832 28.738 -0.202 0.000 1.104 11 Q HN 0.487 nan 8.270 nan 0.000 0.531 12 S N 0.509 116.190 115.700 -0.031 0.000 2.642 12 S HA 0.383 4.852 4.470 -0.001 0.000 0.309 12 S C 1.054 175.715 174.600 0.103 0.000 1.125 12 S CA -0.014 58.275 58.200 0.148 0.000 1.055 12 S CB 0.633 63.993 63.200 0.268 0.000 1.157 12 S HN 0.366 nan 8.310 nan 0.000 0.513 13 A N 5.448 128.304 122.820 0.059 0.000 1.929 13 A HA -0.160 4.160 4.320 -0.001 0.000 0.221 13 A C 1.706 179.389 177.584 0.165 0.000 1.211 13 A CA 1.934 54.007 52.037 0.060 0.000 0.657 13 A CB -1.208 17.770 19.000 -0.036 0.000 0.827 13 A HN 0.887 nan 8.150 nan 0.000 0.462 14 F N -0.601 119.326 119.950 -0.038 0.000 2.171 14 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 14 F C 2.498 178.078 175.800 -0.366 0.000 1.090 14 F CA 1.437 59.305 58.000 -0.219 0.000 1.293 14 F CB -0.102 38.692 39.000 -0.343 0.000 1.013 14 F HN 0.272 nan 8.300 nan 0.000 0.486 15 K N 0.815 121.136 120.400 -0.132 0.000 2.057 15 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 15 K C 2.110 178.642 176.600 -0.114 0.000 1.050 15 K CA 1.396 57.467 56.287 -0.360 0.000 0.935 15 K CB -0.195 32.111 32.500 -0.322 0.000 0.715 15 K HN 0.213 nan 8.250 nan 0.000 0.439 16 Q N 0.556 120.369 119.800 0.021 0.000 2.046 16 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 16 Q C 2.109 178.203 176.000 0.155 0.000 0.975 16 Q CA 1.477 57.331 55.803 0.086 0.000 0.836 16 Q CB -0.061 28.733 28.738 0.095 0.000 0.896 16 Q HN 0.352 nan 8.270 nan 0.000 0.428 17 L N -0.372 120.981 121.223 0.218 0.000 1.970 17 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 17 L C 2.421 179.457 176.870 0.277 0.000 1.071 17 L CA 1.509 56.522 54.840 0.289 0.000 0.751 17 L CB -0.737 41.536 42.059 0.357 0.000 0.889 17 L HN 0.332 nan 8.230 nan 0.000 0.432 18 Y N 0.051 120.342 120.300 -0.015 0.000 2.256 18 Y HA -0.243 4.306 4.550 -0.001 0.000 0.288 18 Y C 2.835 178.902 175.900 0.278 0.000 1.155 18 Y CA 1.520 59.626 58.100 0.011 0.000 1.203 18 Y CB -1.298 36.950 38.460 -0.353 0.000 0.980 18 Y HN 0.188 nan 8.280 nan 0.000 0.530 19 T N -0.685 114.082 114.554 0.355 0.000 2.770 19 T HA -0.146 4.204 4.350 -0.001 0.000 0.263 19 T C 1.766 176.641 174.700 0.291 0.000 1.039 19 T CA 1.437 63.759 62.100 0.371 0.000 1.142 19 T CB -0.146 68.854 68.868 0.220 0.000 0.868 19 T HN 0.382 nan 8.240 nan 0.000 0.435 20 E N 0.345 120.677 120.200 0.220 0.000 2.110 20 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 20 E C 2.126 178.826 176.600 0.165 0.000 0.988 20 E CA 0.648 57.156 56.400 0.180 0.000 0.804 20 E CB -0.183 29.610 29.700 0.156 0.000 0.745 20 E HN 0.194 nan 8.360 nan 0.000 0.458 21 L N 0.156 121.463 121.223 0.140 0.000 2.012 21 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 21 L C 1.976 178.809 176.870 -0.061 0.000 1.073 21 L CA 1.715 56.568 54.840 0.021 0.000 0.748 21 L CB -0.505 41.482 42.059 -0.119 0.000 0.891 21 L HN 0.084 nan 8.230 nan 0.000 0.431 22 F N -0.128 119.789 119.950 -0.054 0.000 2.171 22 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 22 F C 1.848 177.694 175.800 0.077 0.000 1.090 22 F CA 1.215 59.096 58.000 -0.198 0.000 1.293 22 F CB -0.304 38.558 39.000 -0.230 0.000 1.013 22 F HN 0.230 nan 8.300 nan 0.000 0.486 23 N N -0.010 118.883 118.700 0.321 0.000 2.434 23 N HA -0.045 4.695 4.740 -0.001 0.000 0.196 23 N C -0.167 175.483 175.510 0.233 0.000 1.183 23 N CA 0.495 53.723 53.050 0.296 0.000 0.849 23 N CB -0.341 38.292 38.487 0.244 0.000 0.992 23 N HN 0.252 nan 8.380 nan 0.000 0.460 24 N N 0.660 119.489 118.700 0.214 0.000 2.598 24 N HA -0.028 4.711 4.740 -0.001 0.000 0.295 24 N C -0.690 174.928 175.510 0.181 0.000 1.729 24 N CA 0.076 53.225 53.050 0.166 0.000 0.877 24 N CB 0.442 38.999 38.487 0.117 0.000 1.405 24 N HN 0.309 nan 8.380 nan 0.000 0.491 25 E N -0.552 119.830 120.200 0.303 0.000 2.294 25 E HA -0.300 4.049 4.350 -0.001 0.000 0.228 25 E C 0.702 177.441 176.600 0.232 0.000 1.253 25 E CA 0.970 57.603 56.400 0.388 0.000 0.716 25 E CB -2.109 27.766 29.700 0.292 0.000 1.184 25 E HN 0.404 nan 8.360 nan 0.000 0.374 26 G N 0.467 109.267 108.800 -0.000 0.000 2.175 26 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.265 26 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.265 26 G C 0.048 174.965 174.900 0.028 0.000 0.979 26 G CA 0.381 45.397 45.100 -0.140 0.000 0.663 26 G HN 0.633 nan 8.290 nan 0.000 0.533 27 D N -0.052 120.404 120.400 0.093 0.000 2.416 27 D HA 0.250 4.889 4.640 -0.001 0.000 0.240 27 D C 1.227 177.603 176.300 0.126 0.000 1.250 27 D CA -0.773 53.292 54.000 0.108 0.000 0.967 27 D CB -0.379 40.477 40.800 0.092 0.000 1.059 27 D HN 0.083 nan 8.370 nan 0.000 0.512 28 F N 3.095 123.034 119.950 -0.018 0.000 2.307 28 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 28 F C 2.307 178.105 175.800 -0.004 0.000 1.076 28 F CA 1.519 59.510 58.000 -0.016 0.000 1.383 28 F CB -0.220 38.766 39.000 -0.023 0.000 1.055 28 F HN 0.366 nan 8.300 nan 0.000 0.526 29 S N -0.745 114.891 115.700 -0.106 0.000 2.453 29 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 29 S C 1.791 176.293 174.600 -0.163 0.000 1.005 29 S CA 0.695 58.775 58.200 -0.199 0.000 0.949 29 S CB -0.540 62.617 63.200 -0.073 0.000 0.774 29 S HN 0.508 nan 8.310 nan 0.000 0.510 30 K N 0.657 121.007 120.400 -0.084 0.000 2.400 30 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 30 K C 0.520 177.093 176.600 -0.045 0.000 1.033 30 K CA 0.003 56.265 56.287 -0.042 0.000 1.021 30 K CB 0.165 32.673 32.500 0.014 0.000 0.808 30 K HN 0.308 nan 8.250 nan 0.000 0.505 31 V N 1.838 121.699 119.914 -0.088 0.000 2.924 31 V HA -0.002 4.118 4.120 -0.001 0.000 0.305 31 V C 0.027 176.079 176.094 -0.071 0.000 1.073 31 V CA -0.112 62.165 62.300 -0.039 0.000 1.098 31 V CB 1.348 33.182 31.823 0.018 0.000 1.000 31 V HN 0.213 nan 8.190 nan 0.000 0.484 32 S N 3.873 119.574 115.700 0.002 0.000 2.571 32 S HA -0.047 4.422 4.470 -0.001 0.000 0.298 32 S C 1.381 175.966 174.600 -0.025 0.000 1.280 32 S CA 0.432 58.635 58.200 0.005 0.000 1.052 32 S CB 0.848 64.078 63.200 0.049 0.000 0.799 32 S HN 1.141 nan 8.310 nan 0.000 0.501 33 S N 2.050 117.730 115.700 -0.034 0.000 2.425 33 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 33 S C 1.247 175.847 174.600 0.001 0.000 1.024 33 S CA 0.416 58.586 58.200 -0.051 0.000 0.951 33 S CB -0.367 62.802 63.200 -0.052 0.000 0.796 33 S HN 0.841 nan 8.310 nan 0.000 0.498 34 N N 1.816 120.533 118.700 0.028 0.000 2.551 34 N HA 0.057 4.796 4.740 -0.001 0.000 0.199 34 N C 0.935 176.503 175.510 0.097 0.000 1.277 34 N CA 0.277 53.360 53.050 0.055 0.000 0.870 34 N CB -0.262 38.255 38.487 0.049 0.000 1.028 34 N HN 0.483 nan 8.380 nan 0.000 0.452 35 L N -0.791 120.506 121.223 0.124 0.000 2.878 35 L HA 0.206 4.545 4.340 -0.001 0.000 0.253 35 L C 0.866 177.940 176.870 0.339 0.000 1.135 35 L CA -0.036 54.938 54.840 0.222 0.000 0.943 35 L CB 0.331 42.533 42.059 0.238 0.000 1.307 35 L HN -0.081 nan 8.230 nan 0.000 0.545 36 K N 2.521 123.031 120.400 0.182 0.000 2.968 36 K HA 0.051 4.371 4.320 -0.001 0.000 0.249 36 K C 0.075 176.724 176.600 0.080 0.000 1.062 36 K CA 0.025 56.342 56.287 0.049 0.000 1.215 36 K CB -0.186 32.211 32.500 -0.172 0.000 1.097 36 K HN 0.321 nan 8.250 nan 0.000 0.462 37 K N -0.182 120.385 120.400 0.279 0.000 2.132 37 K HA 0.413 4.733 4.320 -0.001 0.000 0.241 37 K C -2.789 174.066 176.600 0.425 0.000 1.000 37 K CA -2.273 54.165 56.287 0.251 0.000 0.911 37 K CB 0.272 32.889 32.500 0.195 0.000 1.093 37 K HN -0.292 nan 8.250 nan 0.000 0.460 38 P HA -0.065 nan 4.420 nan 0.000 0.266 38 P C -1.067 176.451 177.300 0.363 0.000 1.186 38 P CA 0.297 63.630 63.100 0.389 0.000 0.767 38 P CB 0.314 32.164 31.700 0.252 0.000 0.820 39 L N 3.080 124.508 121.223 0.341 0.000 2.324 39 L HA 0.345 4.684 4.340 -0.001 0.000 0.274 39 L C 0.662 177.622 176.870 0.149 0.000 1.012 39 L CA -0.578 54.371 54.840 0.181 0.000 0.859 39 L CB 0.967 43.048 42.059 0.036 0.000 1.224 39 L HN 0.258 nan 8.230 nan 0.000 0.429 40 K N 4.142 124.607 120.400 0.108 0.000 2.284 40 K HA 0.483 4.802 4.320 -0.001 0.000 0.287 40 K C -0.913 175.720 176.600 0.056 0.000 1.081 40 K CA -0.399 55.947 56.287 0.099 0.000 0.910 40 K CB 0.486 33.034 32.500 0.080 0.000 1.088 40 K HN 0.735 nan 8.250 nan 0.000 0.478 41 C N 2.412 121.772 119.300 0.099 0.000 2.797 41 C HA 0.417 4.876 4.460 -0.001 0.000 0.306 41 C C -0.687 174.389 174.990 0.143 0.000 1.207 41 C CA -1.642 57.429 59.018 0.088 0.000 1.507 41 C CB -0.117 27.703 27.740 0.133 0.000 2.028 41 C HN 0.830 nan 8.230 nan 0.000 0.475 42 Y N 1.299 121.596 120.300 -0.005 0.000 2.319 42 Y HA 0.525 5.075 4.550 -0.001 0.000 0.328 42 Y C -0.060 175.831 175.900 -0.015 0.000 1.133 42 Y CA -0.268 57.822 58.100 -0.017 0.000 1.265 42 Y CB 0.846 39.265 38.460 -0.068 0.000 1.218 42 Y HN 0.663 nan 8.280 nan 0.000 0.508 43 V N 8.815 128.288 119.914 -0.736 0.000 2.353 43 V HA 0.091 4.210 4.120 -0.001 0.000 0.264 43 V C 0.991 176.519 176.094 -0.944 0.000 1.049 43 V CA -0.211 61.679 62.300 -0.683 0.000 0.896 43 V CB 0.808 32.320 31.823 -0.518 0.000 1.025 43 V HN 0.953 nan 8.190 nan 0.000 0.475 44 K N 4.024 124.090 120.400 -0.556 0.000 2.044 44 K HA 0.070 4.390 4.320 -0.001 0.000 0.204 44 K C 0.460 176.846 176.600 -0.357 0.000 1.049 44 K CA 1.074 57.148 56.287 -0.354 0.000 0.945 44 K CB 0.403 32.758 32.500 -0.241 0.000 0.724 44 K HN 0.778 nan 8.250 nan 0.000 0.440 45 E N -1.529 118.417 120.200 -0.424 0.000 2.393 45 E HA 0.124 4.473 4.350 -0.001 0.000 0.273 45 E C -0.576 175.726 176.600 -0.496 0.000 0.918 45 E CA -0.348 55.846 56.400 -0.342 0.000 0.773 45 E CB 2.142 31.701 29.700 -0.236 0.000 1.275 45 E HN 0.182 nan 8.360 nan 0.000 0.451 46 S N -0.013 115.527 115.700 -0.267 0.000 2.651 46 S HA 0.219 4.689 4.470 -0.001 0.000 0.259 46 S C -0.387 174.340 174.600 0.211 0.000 1.073 46 S CA -0.246 57.877 58.200 -0.129 0.000 1.090 46 S CB 0.509 63.693 63.200 -0.027 0.000 1.042 46 S HN 0.541 nan 8.310 nan 0.000 0.581 47 Y N 1.056 121.327 120.300 -0.048 0.000 2.573 47 Y HA 0.470 5.019 4.550 -0.001 0.000 0.328 47 Y C -2.795 173.032 175.900 -0.122 0.000 1.170 47 Y CA -1.262 56.782 58.100 -0.094 0.000 1.078 47 Y CB 0.942 39.333 38.460 -0.114 0.000 1.341 47 Y HN -0.091 nan 8.280 nan 0.000 0.459 48 P HA 0.033 nan 4.420 nan 0.000 0.236 48 P C -1.028 175.688 177.300 -0.972 0.000 1.172 48 P CA 1.346 63.587 63.100 -1.431 0.000 0.759 48 P CB 0.068 31.086 31.700 -1.137 0.000 0.843 49 H N -1.080 117.865 119.070 -0.207 0.000 2.744 49 H HA 0.213 4.769 4.556 -0.001 0.000 0.339 49 H C -1.094 174.222 175.328 -0.019 0.000 1.004 49 H CA -1.014 54.993 56.048 -0.068 0.000 1.257 49 H CB 0.933 30.718 29.762 0.038 0.000 1.552 49 H HN -0.060 nan 8.280 nan 0.000 0.522 50 F N 4.470 124.415 119.950 -0.007 0.000 2.444 50 F HA 0.327 4.854 4.527 -0.001 0.000 0.360 50 F C -0.729 175.028 175.800 -0.073 0.000 1.106 50 F CA -0.344 57.637 58.000 -0.032 0.000 1.170 50 F CB 0.244 39.231 39.000 -0.021 0.000 1.113 50 F HN 0.314 nan 8.300 nan 0.000 0.521 51 L N 7.789 128.861 121.223 -0.251 0.000 2.409 51 L HA 0.589 4.929 4.340 -0.001 0.000 0.272 51 L C -0.793 175.977 176.870 -0.166 0.000 0.980 51 L CA -1.131 53.642 54.840 -0.112 0.000 0.826 51 L CB 1.810 43.734 42.059 -0.225 0.000 1.268 51 L HN 0.424 nan 8.230 nan 0.000 0.407 52 V N -0.555 119.396 119.914 0.061 0.000 2.994 52 V HA 0.949 5.069 4.120 -0.001 0.000 0.318 52 V C -0.065 176.232 176.094 0.337 0.000 1.085 52 V CA -0.390 61.985 62.300 0.126 0.000 0.998 52 V CB 1.864 33.824 31.823 0.229 0.000 1.063 52 V HN 0.843 nan 8.190 nan 0.000 0.447 53 T N -0.879 113.861 114.554 0.309 0.000 2.901 53 T HA 0.557 4.906 4.350 -0.001 0.000 0.293 53 T C -0.365 174.310 174.700 -0.043 0.000 1.084 53 T CA 0.121 62.389 62.100 0.280 0.000 1.008 53 T CB 2.030 71.003 68.868 0.175 0.000 1.170 53 T HN 0.987 nan 8.240 nan 0.000 0.509 54 D N -0.825 119.364 120.400 -0.352 0.000 2.440 54 D HA 0.329 4.968 4.640 -0.001 0.000 0.216 54 D C 1.470 177.535 176.300 -0.392 0.000 1.150 54 D CA 0.309 53.949 54.000 -0.599 0.000 0.832 54 D CB -0.146 40.007 40.800 -1.077 0.000 0.992 54 D HN 1.271 nan 8.370 nan 0.000 0.502 55 G N -0.240 108.343 108.800 -0.362 0.000 2.218 55 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.216 55 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.216 55 G C 0.518 174.929 174.900 -0.815 0.000 0.994 55 G CA 0.266 45.003 45.100 -0.604 0.000 0.637 55 G HN 0.408 nan 8.290 nan 0.000 0.505 56 Y N -1.366 118.803 120.300 -0.218 0.000 2.731 56 Y HA 0.609 5.158 4.550 -0.001 0.000 0.269 56 Y C 0.905 176.424 175.900 -0.634 0.000 1.156 56 Y CA -0.508 57.333 58.100 -0.431 0.000 1.191 56 Y CB 0.635 38.808 38.460 -0.478 0.000 1.382 56 Y HN 0.154 nan 8.280 nan 0.000 0.477 57 F N -0.004 120.004 119.950 0.097 0.000 2.611 57 F HA 0.486 5.013 4.527 -0.001 0.000 0.324 57 F C -0.884 175.015 175.800 0.165 0.000 1.061 57 F CA -1.762 56.260 58.000 0.037 0.000 0.954 57 F CB 1.765 40.711 39.000 -0.090 0.000 1.301 57 F HN -0.205 nan 8.300 nan 0.000 0.482 58 F N 1.080 121.201 119.950 0.283 0.000 2.520 58 F HA 0.867 5.393 4.527 -0.001 0.000 0.322 58 F C -1.171 174.692 175.800 0.105 0.000 1.103 58 F CA -1.554 56.564 58.000 0.197 0.000 0.926 58 F CB 0.831 39.895 39.000 0.107 0.000 1.154 58 F HN 0.390 nan 8.300 nan 0.000 0.453 59 V N 0.336 120.393 119.914 0.239 0.000 3.141 59 V HA 0.982 5.101 4.120 -0.001 0.000 0.312 59 V C -0.638 175.495 176.094 0.065 0.000 1.157 59 V CA -1.049 61.251 62.300 0.000 0.000 1.041 59 V CB 1.226 32.777 31.823 -0.453 0.000 1.071 59 V HN 1.398 nan 8.190 nan 0.000 0.441 60 A N 3.111 125.931 122.820 0.000 0.000 2.280 60 A HA 0.824 5.143 4.320 -0.001 0.000 0.320 60 A C -2.350 175.046 177.584 -0.314 0.000 1.366 60 A CA -1.698 50.253 52.037 -0.143 0.000 0.938 60 A CB 0.201 19.050 19.000 -0.252 0.000 1.157 60 A HN 0.789 nan 8.150 nan 0.000 0.536 61 P HA 0.260 nan 4.420 nan 0.000 0.279 61 P C -1.413 175.303 177.300 -0.974 0.000 1.239 61 P CA 0.080 62.816 63.100 -0.606 0.000 0.789 61 P CB 0.601 31.874 31.700 -0.711 0.000 0.933 62 Y N 1.891 121.769 120.300 -0.703 0.000 2.334 62 Y HA 0.378 4.927 4.550 -0.001 0.000 0.336 62 Y C 0.369 175.895 175.900 -0.624 0.000 0.960 62 Y CA -0.408 57.343 58.100 -0.582 0.000 1.164 62 Y CB 0.725 38.985 38.460 -0.333 0.000 1.155 62 Y HN 0.208 nan 8.280 nan 0.000 0.478 63 F N 1.780 121.615 119.950 -0.192 0.000 2.394 63 F HA 0.364 4.891 4.527 -0.001 0.000 0.340 63 F C 0.886 176.640 175.800 -0.076 0.000 1.105 63 F CA -0.975 56.907 58.000 -0.195 0.000 1.124 63 F CB 1.143 39.970 39.000 -0.288 0.000 1.145 63 F HN 0.374 nan 8.300 nan 0.000 0.505 64 T N -0.947 113.698 114.554 0.152 0.000 2.904 64 T HA 0.159 4.508 4.350 -0.001 0.000 0.290 64 T C 1.068 175.847 174.700 0.131 0.000 1.018 64 T CA -0.960 61.217 62.100 0.129 0.000 1.075 64 T CB 1.464 70.435 68.868 0.172 0.000 0.986 64 T HN 0.776 nan 8.240 nan 0.000 0.523 65 K N 0.653 121.113 120.400 0.100 0.000 2.286 65 K HA -0.182 4.138 4.320 -0.001 0.000 0.203 65 K C 1.826 178.473 176.600 0.079 0.000 1.045 65 K CA 1.504 57.838 56.287 0.078 0.000 0.935 65 K CB 0.018 32.558 32.500 0.066 0.000 0.737 65 K HN 0.703 nan 8.250 nan 0.000 0.460 66 E N 0.384 120.648 120.200 0.107 0.000 2.028 66 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 66 E C 2.116 178.794 176.600 0.129 0.000 0.984 66 E CA 1.138 57.605 56.400 0.111 0.000 0.800 66 E CB -0.691 29.086 29.700 0.129 0.000 0.758 66 E HN 0.362 nan 8.360 nan 0.000 0.448 67 A N 2.432 125.364 122.820 0.186 0.000 1.917 67 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 67 A C 2.653 180.335 177.584 0.162 0.000 1.182 67 A CA 2.836 55.021 52.037 0.247 0.000 0.633 67 A CB -1.141 18.070 19.000 0.352 0.000 0.819 67 A HN 0.229 nan 8.150 nan 0.000 0.448 68 V N -1.877 118.053 119.914 0.027 0.000 2.427 68 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 68 V C 1.868 177.801 176.094 -0.268 0.000 1.051 68 V CA 2.183 64.355 62.300 -0.214 0.000 1.048 68 V CB -1.081 30.590 31.823 -0.252 0.000 0.666 68 V HN 0.465 nan 8.190 nan 0.000 0.456 69 N N 0.561 119.224 118.700 -0.062 0.000 2.188 69 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 69 N C 1.942 177.489 175.510 0.061 0.000 1.018 69 N CA 1.711 54.772 53.050 0.019 0.000 0.858 69 N CB -0.336 38.184 38.487 0.054 0.000 0.989 69 N HN 0.737 nan 8.380 nan 0.000 0.426 70 E N 0.257 120.502 120.200 0.075 0.000 2.047 70 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 70 E C 1.777 178.440 176.600 0.105 0.000 0.987 70 E CA 0.601 57.053 56.400 0.086 0.000 0.799 70 E CB -0.164 29.605 29.700 0.115 0.000 0.752 70 E HN 0.224 nan 8.360 nan 0.000 0.449 71 F N 1.559 121.475 119.950 -0.057 0.000 2.025 71 F HA -0.266 4.260 4.527 -0.001 0.000 0.297 71 F C 2.267 178.154 175.800 0.146 0.000 1.132 71 F CA 2.472 60.435 58.000 -0.061 0.000 1.191 71 F CB -0.579 38.163 39.000 -0.429 0.000 0.963 71 F HN 0.170 nan 8.300 nan 0.000 0.481 72 H N -0.767 118.462 119.070 0.266 0.000 2.426 72 H HA -0.173 4.383 4.556 -0.001 0.000 0.298 72 H C 2.259 177.592 175.328 0.007 0.000 1.107 72 H CA 0.557 56.692 56.048 0.146 0.000 1.298 72 H CB -0.271 29.572 29.762 0.135 0.000 1.377 72 H HN 0.435 nan 8.280 nan 0.000 0.519 73 A N 1.514 124.399 122.820 0.109 0.000 1.841 73 A HA -0.143 4.176 4.320 -0.001 0.000 0.214 73 A C 2.080 179.575 177.584 -0.148 0.000 1.195 73 A CA 1.362 53.394 52.037 -0.009 0.000 0.611 73 A CB -0.200 18.795 19.000 -0.008 0.000 0.835 73 A HN 0.279 nan 8.150 nan 0.000 0.443 74 K N -1.651 118.588 120.400 -0.267 0.000 2.365 74 K HA 0.025 4.345 4.320 -0.001 0.000 0.199 74 K C -0.835 175.103 176.600 -1.103 0.000 1.045 74 K CA 0.580 56.470 56.287 -0.662 0.000 0.962 74 K CB -0.043 31.981 32.500 -0.793 0.000 0.759 74 K HN 0.504 nan 8.250 nan 0.000 0.469 75 F N -0.343 119.410 119.950 -0.328 0.000 2.769 75 F HA 0.263 4.789 4.527 -0.001 0.000 0.358 75 F C -2.265 173.404 175.800 -0.219 0.000 1.285 75 F CA -2.126 55.654 58.000 -0.367 0.000 1.199 75 F CB 1.628 40.183 39.000 -0.742 0.000 1.558 75 F HN -0.190 nan 8.300 nan 0.000 0.583 76 P HA -0.079 nan 4.420 nan 0.000 0.217 76 P C 1.077 178.375 177.300 -0.003 0.000 1.151 76 P CA 1.181 64.270 63.100 -0.017 0.000 0.828 76 P CB 0.310 31.983 31.700 -0.044 0.000 0.788 77 N N -0.582 118.123 118.700 0.009 0.000 2.515 77 N HA 0.026 4.765 4.740 -0.001 0.000 0.191 77 N C -0.284 175.255 175.510 0.048 0.000 1.182 77 N CA 0.543 53.604 53.050 0.018 0.000 0.879 77 N CB 0.257 38.753 38.487 0.016 0.000 0.984 77 N HN 0.074 nan 8.380 nan 0.000 0.453 78 V N 0.972 120.935 119.914 0.083 0.000 2.487 78 V HA 0.272 4.391 4.120 -0.001 0.000 0.298 78 V C -0.146 176.102 176.094 0.257 0.000 1.028 78 V CA -1.014 61.374 62.300 0.147 0.000 0.860 78 V CB 2.021 33.911 31.823 0.112 0.000 0.991 78 V HN 0.032 nan 8.190 nan 0.000 0.427 79 N N 3.420 122.239 118.700 0.198 0.000 2.419 79 N HA 0.474 5.213 4.740 -0.001 0.000 0.277 79 N C 0.878 176.506 175.510 0.197 0.000 1.006 79 N CA -0.656 52.498 53.050 0.174 0.000 0.923 79 N CB 2.334 40.859 38.487 0.065 0.000 1.140 79 N HN 0.588 nan 8.380 nan 0.000 0.488 80 I N 1.704 122.363 120.570 0.149 0.000 2.226 80 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 80 I C 1.784 178.018 176.117 0.195 0.000 1.100 80 I CA 1.098 62.407 61.300 0.013 0.000 1.374 80 I CB 0.001 37.838 38.000 -0.270 0.000 1.057 80 I HN 0.414 nan 8.210 nan 0.000 0.413 81 V N 0.080 120.107 119.914 0.188 0.000 3.241 81 V HA -0.190 3.929 4.120 -0.001 0.000 0.269 81 V C 0.726 176.929 176.094 0.181 0.000 1.151 81 V CA 1.378 63.822 62.300 0.241 0.000 1.158 81 V CB -0.813 31.158 31.823 0.247 0.000 0.764 81 V HN 0.390 nan 8.190 nan 0.000 0.508 82 D N -0.334 120.151 120.400 0.141 0.000 2.559 82 D HA 0.267 4.906 4.640 -0.001 0.000 0.234 82 D C 1.201 177.551 176.300 0.082 0.000 1.226 82 D CA 0.019 54.076 54.000 0.094 0.000 0.830 82 D CB 0.810 41.653 40.800 0.072 0.000 1.028 82 D HN 0.360 nan 8.370 nan 0.000 0.492 83 L N 0.425 121.711 121.223 0.105 0.000 2.612 83 L HA 0.082 4.422 4.340 -0.001 0.000 0.230 83 L C 0.648 177.476 176.870 -0.070 0.000 1.140 83 L CA 0.290 55.175 54.840 0.076 0.000 0.896 83 L CB -0.261 41.925 42.059 0.212 0.000 1.065 83 L HN -0.199 nan 8.230 nan 0.000 0.447 84 T N 0.718 115.212 114.554 -0.101 0.000 2.933 84 T HA -0.132 4.217 4.350 -0.001 0.000 0.306 84 T C 1.034 175.632 174.700 -0.170 0.000 1.045 84 T CA 0.482 62.471 62.100 -0.186 0.000 1.143 84 T CB 0.434 69.236 68.868 -0.110 0.000 1.003 84 T HN 0.424 nan 8.240 nan 0.000 0.540 85 D N 0.072 120.287 120.400 -0.309 0.000 3.046 85 D HA -0.161 4.478 4.640 -0.001 0.000 0.210 85 D C -0.085 176.155 176.300 -0.100 0.000 1.124 85 D CA 1.070 54.962 54.000 -0.180 0.000 0.986 85 D CB -0.140 40.685 40.800 0.042 0.000 1.118 85 D HN 0.371 nan 8.370 nan 0.000 0.416 86 K N 0.400 120.691 120.400 -0.181 0.000 2.123 86 K HA 0.558 4.877 4.320 -0.001 0.000 0.248 86 K C -0.142 176.421 176.600 -0.062 0.000 0.969 86 K CA -0.634 55.626 56.287 -0.046 0.000 0.882 86 K CB 2.289 34.791 32.500 0.004 0.000 1.080 86 K HN 0.026 nan 8.250 nan 0.000 0.441 87 V N 3.153 123.099 119.914 0.053 0.000 2.483 87 V HA 0.577 4.696 4.120 -0.001 0.000 0.295 87 V C -0.290 175.877 176.094 0.122 0.000 1.035 87 V CA -0.718 61.637 62.300 0.093 0.000 0.896 87 V CB 0.939 32.840 31.823 0.130 0.000 0.986 87 V HN 0.693 nan 8.190 nan 0.000 0.447 88 I N 4.173 124.847 120.570 0.174 0.000 3.067 88 I HA 0.837 5.006 4.170 -0.001 0.000 0.312 88 I C -1.345 174.913 176.117 0.234 0.000 1.073 88 I CA -1.022 60.425 61.300 0.245 0.000 1.016 88 I CB 2.464 40.718 38.000 0.424 0.000 1.227 88 I HN 0.341 nan 8.210 nan 0.000 0.456 89 V N 4.176 124.248 119.914 0.263 0.000 2.419 89 V HA 0.384 4.503 4.120 -0.001 0.000 0.287 89 V C -0.145 176.149 176.094 0.333 0.000 1.017 89 V CA -0.268 62.181 62.300 0.250 0.000 0.844 89 V CB 1.419 33.357 31.823 0.192 0.000 1.011 89 V HN 0.508 nan 8.190 nan 0.000 0.429 90 I N 4.830 125.608 120.570 0.347 0.000 2.308 90 I HA 0.264 4.433 4.170 -0.001 0.000 0.293 90 I C 1.140 177.552 176.117 0.490 0.000 1.078 90 I CA -0.029 61.529 61.300 0.430 0.000 1.292 90 I CB 0.474 38.671 38.000 0.328 0.000 1.423 90 I HN 0.573 nan 8.210 nan 0.000 0.493 91 N N 4.649 123.598 118.700 0.416 0.000 2.415 91 N HA -0.023 4.717 4.740 -0.001 0.000 0.176 91 N C 0.217 175.902 175.510 0.292 0.000 1.042 91 N CA 0.624 53.874 53.050 0.332 0.000 0.902 91 N CB 0.243 38.876 38.487 0.243 0.000 0.986 91 N HN 0.626 nan 8.380 nan 0.000 0.447 92 N N 0.467 119.378 118.700 0.350 0.000 2.549 92 N HA 0.138 4.877 4.740 -0.001 0.000 0.281 92 N C -1.400 174.348 175.510 0.397 0.000 1.084 92 N CA -0.653 52.551 53.050 0.256 0.000 0.862 92 N CB 1.286 39.919 38.487 0.244 0.000 1.333 92 N HN 0.070 nan 8.380 nan 0.000 0.523 93 W N 1.615 123.063 121.300 0.246 0.000 3.018 93 W HA 0.676 5.336 4.660 -0.001 0.000 0.352 93 W C -1.403 175.174 176.519 0.098 0.000 1.230 93 W CA -0.995 56.419 57.345 0.115 0.000 1.162 93 W CB 0.663 30.138 29.460 0.025 0.000 1.483 93 W HN 0.375 nan 8.180 nan 0.000 0.584 94 S N 0.278 116.106 115.700 0.213 0.000 2.596 94 S HA 0.813 5.283 4.470 -0.001 0.000 0.270 94 S C -1.551 172.766 174.600 -0.472 0.000 1.155 94 S CA -1.024 57.005 58.200 -0.284 0.000 0.827 94 S CB 2.256 65.387 63.200 -0.115 0.000 1.130 94 S HN 0.528 nan 8.310 nan 0.000 0.467 95 L N 1.234 121.748 121.223 -1.182 0.000 2.362 95 L HA 0.768 5.107 4.340 -0.001 0.000 0.271 95 L C -0.463 176.087 176.870 -0.534 0.000 1.002 95 L CA -0.556 53.838 54.840 -0.743 0.000 0.818 95 L CB 1.911 43.574 42.059 -0.659 0.000 1.298 95 L HN 1.025 nan 8.230 nan 0.000 0.420 96 E N 2.402 122.360 120.200 -0.404 0.000 2.390 96 E HA 0.561 4.911 4.350 -0.001 0.000 0.277 96 E C -1.826 174.566 176.600 -0.347 0.000 0.939 96 E CA -1.004 55.220 56.400 -0.295 0.000 0.769 96 E CB 2.455 32.031 29.700 -0.208 0.000 1.251 96 E HN 0.189 nan 8.360 nan 0.000 0.450 97 L N 1.838 122.864 121.223 -0.328 0.000 2.307 97 L HA 0.503 4.843 4.340 -0.001 0.000 0.282 97 L C -0.318 176.446 176.870 -0.176 0.000 1.051 97 L CA -0.177 54.404 54.840 -0.432 0.000 0.804 97 L CB 0.974 42.527 42.059 -0.844 0.000 1.197 97 L HN 0.520 nan 8.230 nan 0.000 0.431 98 R N 3.485 123.875 120.500 -0.184 0.000 2.725 98 R HA 0.492 4.831 4.340 -0.001 0.000 0.277 98 R C -0.934 175.329 176.300 -0.061 0.000 0.987 98 R CA -0.924 55.123 56.100 -0.090 0.000 0.901 98 R CB 2.030 32.223 30.300 -0.177 0.000 1.207 98 R HN 0.532 nan 8.270 nan 0.000 0.463 99 R N 1.266 121.754 120.500 -0.021 0.000 2.221 99 R HA 0.364 4.704 4.340 -0.001 0.000 0.327 99 R C 0.383 176.654 176.300 -0.049 0.000 1.033 99 R CA -0.471 55.611 56.100 -0.029 0.000 0.887 99 R CB 0.987 31.273 30.300 -0.024 0.000 1.057 99 R HN 0.458 nan 8.270 nan 0.000 0.455 100 V N -0.480 119.402 119.914 -0.052 0.000 3.156 100 V HA 0.484 4.603 4.120 -0.001 0.000 0.311 100 V C -0.563 175.513 176.094 -0.030 0.000 1.208 100 V CA -1.233 61.035 62.300 -0.053 0.000 1.063 100 V CB 2.285 34.057 31.823 -0.086 0.000 1.098 100 V HN 0.584 nan 8.190 nan 0.000 0.452 101 N N 0.876 119.563 118.700 -0.023 0.000 2.645 101 N HA 0.293 5.032 4.740 -0.001 0.000 0.233 101 N C 0.892 176.401 175.510 -0.003 0.000 1.058 101 N CA 0.404 53.451 53.050 -0.004 0.000 0.942 101 N CB 0.661 39.151 38.487 0.005 0.000 1.210 101 N HN 0.731 nan 8.380 nan 0.000 0.512 102 S N 1.594 117.293 115.700 -0.002 0.000 2.462 102 S HA -0.167 4.302 4.470 -0.001 0.000 0.243 102 S C 1.648 176.278 174.600 0.049 0.000 1.003 102 S CA 1.246 59.455 58.200 0.016 0.000 0.970 102 S CB -0.034 63.183 63.200 0.027 0.000 0.762 102 S HN 0.724 nan 8.310 nan 0.000 0.510 103 A N 0.618 123.464 122.820 0.043 0.000 2.119 103 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 103 A C 1.887 179.508 177.584 0.061 0.000 1.152 103 A CA 0.762 52.832 52.037 0.055 0.000 0.708 103 A CB -0.051 18.975 19.000 0.043 0.000 0.805 103 A HN 0.543 nan 8.150 nan 0.000 0.460 104 E N -0.994 119.236 120.200 0.050 0.000 2.306 104 E HA 0.134 4.484 4.350 -0.001 0.000 0.201 104 E C -0.498 176.138 176.600 0.059 0.000 0.874 104 E CA 0.071 56.505 56.400 0.058 0.000 0.972 104 E CB 0.467 30.190 29.700 0.038 0.000 0.957 104 E HN 0.234 nan 8.360 nan 0.000 0.492 105 V N 4.000 123.916 119.914 0.003 0.000 2.353 105 V HA 0.019 4.138 4.120 -0.001 0.000 0.264 105 V C 0.418 176.459 176.094 -0.087 0.000 1.049 105 V CA -0.065 62.181 62.300 -0.091 0.000 0.896 105 V CB -0.076 31.669 31.823 -0.130 0.000 1.025 105 V HN 0.288 nan 8.190 nan 0.000 0.475 106 F N 2.582 122.499 119.950 -0.055 0.000 2.748 106 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 106 F C 1.596 177.369 175.800 -0.045 0.000 1.154 106 F CA 0.477 58.459 58.000 -0.031 0.000 1.446 106 F CB -0.833 38.154 39.000 -0.022 0.000 1.112 106 F HN 0.452 nan 8.300 nan 0.000 0.584 107 T N -0.908 113.344 114.554 -0.503 0.000 3.268 107 T HA 0.495 4.844 4.350 -0.001 0.000 0.244 107 T C 0.136 174.271 174.700 -0.941 0.000 0.915 107 T CA 0.158 61.986 62.100 -0.454 0.000 0.935 107 T CB -1.056 67.552 68.868 -0.433 0.000 1.110 107 T HN 0.430 nan 8.240 nan 0.000 0.573 108 S N -0.168 115.093 115.700 -0.732 0.000 2.688 108 S HA 0.741 5.211 4.470 -0.001 0.000 0.275 108 S C -1.909 172.681 174.600 -0.018 0.000 1.175 108 S CA -1.024 56.668 58.200 -0.845 0.000 0.818 108 S CB 1.844 64.800 63.200 -0.406 0.000 1.157 108 S HN 0.369 nan 8.310 nan 0.000 0.482 109 Y N 0.165 120.490 120.300 0.041 0.000 2.436 109 Y HA 0.565 5.115 4.550 -0.001 0.000 0.327 109 Y C -0.106 175.836 175.900 0.070 0.000 1.138 109 Y CA 0.087 58.258 58.100 0.120 0.000 1.042 109 Y CB 1.423 40.002 38.460 0.197 0.000 1.302 109 Y HN 2.051 nan 8.280 nan 0.000 0.439 110 A N 4.149 126.661 122.820 -0.514 0.000 2.846 110 A HA -0.274 4.046 4.320 -0.001 0.000 0.287 110 A C 0.676 178.198 177.584 -0.104 0.000 1.469 110 A CA 1.247 53.041 52.037 -0.406 0.000 0.757 110 A CB -2.397 16.289 19.000 -0.522 0.000 1.033 110 A HN 1.421 nan 8.150 nan 0.000 0.516 111 N N -3.005 115.662 118.700 -0.055 0.000 2.713 111 N HA -0.200 4.540 4.740 -0.001 0.000 0.251 111 N C -0.243 175.258 175.510 -0.016 0.000 1.117 111 N CA 1.994 55.036 53.050 -0.014 0.000 0.770 111 N CB -1.304 37.196 38.487 0.022 0.000 1.137 111 N HN 0.923 nan 8.380 nan 0.000 0.566 112 L N -0.361 120.861 121.223 -0.002 0.000 2.354 112 L HA 0.589 4.928 4.340 -0.001 0.000 0.269 112 L C 0.106 177.019 176.870 0.072 0.000 1.005 112 L CA -0.591 54.263 54.840 0.024 0.000 0.819 112 L CB 2.465 44.577 42.059 0.089 0.000 1.311 112 L HN 0.071 nan 8.230 nan 0.000 0.423 113 E N 1.500 121.708 120.200 0.014 0.000 2.343 113 E HA 0.681 5.031 4.350 -0.001 0.000 0.278 113 E C -1.745 174.846 176.600 -0.016 0.000 0.910 113 E CA -0.813 55.584 56.400 -0.005 0.000 0.757 113 E CB 2.297 31.865 29.700 -0.220 0.000 1.218 113 E HN 0.626 nan 8.360 nan 0.000 0.435 114 A N 4.630 127.607 122.820 0.262 0.000 2.273 114 A HA 0.509 4.828 4.320 -0.001 0.000 0.320 114 A C -0.474 177.016 177.584 -0.156 0.000 1.358 114 A CA -0.574 51.401 52.037 -0.104 0.000 0.910 114 A CB 0.408 19.366 19.000 -0.069 0.000 1.159 114 A HN 0.560 nan 8.150 nan 0.000 0.526 115 R N 1.284 121.590 120.500 -0.323 0.000 2.428 115 R HA 0.432 4.771 4.340 -0.001 0.000 0.294 115 R C -0.949 175.159 176.300 -0.319 0.000 1.000 115 R CA -0.767 55.147 56.100 -0.310 0.000 0.960 115 R CB 1.598 31.548 30.300 -0.584 0.000 1.076 115 R HN 0.603 nan 8.270 nan 0.000 0.475 116 L N 4.796 125.924 121.223 -0.159 0.000 2.272 116 L HA 0.308 4.647 4.340 -0.001 0.000 0.284 116 L C -0.802 175.962 176.870 -0.178 0.000 1.045 116 L CA -0.245 54.468 54.840 -0.211 0.000 0.842 116 L CB 0.614 42.532 42.059 -0.235 0.000 1.224 116 L HN 0.451 nan 8.230 nan 0.000 0.430 117 I N 6.446 126.893 120.570 -0.205 0.000 2.322 117 I HA 0.171 4.341 4.170 -0.001 0.000 0.292 117 I C 0.008 175.928 176.117 -0.329 0.000 1.060 117 I CA -0.260 60.879 61.300 -0.268 0.000 1.309 117 I CB 0.900 38.725 38.000 -0.292 0.000 1.415 117 I HN 0.223 nan 8.210 nan 0.000 0.492 118 V N 7.340 127.059 119.914 -0.326 0.000 2.406 118 V HA 0.203 4.323 4.120 -0.001 0.000 0.272 118 V C 1.157 177.199 176.094 -0.086 0.000 1.043 118 V CA -0.410 61.800 62.300 -0.149 0.000 0.915 118 V CB 0.934 32.652 31.823 -0.175 0.000 0.988 118 V HN 0.637 nan 8.190 nan 0.000 0.466 119 H N 2.035 121.253 119.070 0.245 0.000 2.604 119 H HA 0.266 4.822 4.556 -0.001 0.000 0.273 119 H C 0.825 176.324 175.328 0.285 0.000 0.971 119 H CA 0.684 56.864 56.048 0.221 0.000 1.249 119 H CB 1.261 31.115 29.762 0.154 0.000 1.449 119 H HN 0.591 nan 8.280 nan 0.000 0.512 120 S N 0.255 116.235 115.700 0.466 0.000 2.605 120 S HA 0.431 4.900 4.470 -0.001 0.000 0.279 120 S C -1.645 173.291 174.600 0.561 0.000 1.166 120 S CA -0.828 57.648 58.200 0.459 0.000 0.975 120 S CB 0.063 63.454 63.200 0.318 0.000 1.111 120 S HN 0.249 nan 8.310 nan 0.000 0.465 121 F N 2.714 122.826 119.950 0.270 0.000 2.574 121 F HA 0.686 5.212 4.527 -0.001 0.000 0.313 121 F C -0.853 175.101 175.800 0.256 0.000 1.130 121 F CA -0.944 57.209 58.000 0.256 0.000 0.936 121 F CB 1.364 40.508 39.000 0.241 0.000 1.219 121 F HN 0.519 nan 8.300 nan 0.000 0.445 122 K N 5.418 125.885 120.400 0.112 0.000 2.185 122 K HA 0.487 4.807 4.320 -0.001 0.000 0.269 122 K C -2.897 173.603 176.600 -0.167 0.000 0.987 122 K CA -2.096 54.098 56.287 -0.155 0.000 0.865 122 K CB 1.878 34.422 32.500 0.073 0.000 1.090 122 K HN 0.453 nan 8.250 nan 0.000 0.450 123 P HA 0.182 nan 4.420 nan 0.000 0.288 123 P C -1.284 175.937 177.300 -0.132 0.000 1.363 123 P CA -0.600 62.386 63.100 -0.190 0.000 0.837 123 P CB 0.445 32.022 31.700 -0.204 0.000 0.981 124 N N 3.578 122.276 118.700 -0.003 0.000 3.178 124 N HA 0.139 4.879 4.740 -0.001 0.000 0.300 124 N C 0.307 175.838 175.510 0.036 0.000 1.242 124 N CA -0.036 53.032 53.050 0.030 0.000 1.192 124 N CB -0.729 37.794 38.487 0.060 0.000 1.463 124 N HN 0.402 nan 8.380 nan 0.000 0.539 125 L N 0.767 122.003 121.223 0.021 0.000 2.593 125 L HA -0.151 4.188 4.340 -0.001 0.000 0.287 125 L C 1.373 178.267 176.870 0.041 0.000 1.243 125 L CA 0.529 55.389 54.840 0.033 0.000 0.890 125 L CB 0.184 42.262 42.059 0.031 0.000 1.134 125 L HN 0.600 nan 8.230 nan 0.000 0.502 126 Q N 0.925 120.751 119.800 0.044 0.000 2.481 126 Q HA -0.242 4.097 4.340 -0.001 0.000 0.272 126 Q C -0.031 175.995 176.000 0.044 0.000 1.157 126 Q CA 0.936 56.765 55.803 0.043 0.000 0.935 126 Q CB -0.485 28.274 28.738 0.035 0.000 1.338 126 Q HN 0.699 nan 8.270 nan 0.000 0.494 127 E N 0.803 121.035 120.200 0.053 0.000 2.109 127 E HA 0.332 4.681 4.350 -0.001 0.000 0.278 127 E C -0.646 175.988 176.600 0.057 0.000 0.954 127 E CA -0.700 55.730 56.400 0.051 0.000 0.779 127 E CB 0.757 30.490 29.700 0.056 0.000 1.093 127 E HN 0.088 nan 8.360 nan 0.000 0.401 128 R N 3.498 124.021 120.500 0.038 0.000 2.340 128 R HA 0.266 4.606 4.340 -0.001 0.000 0.300 128 R C -0.902 175.401 176.300 0.006 0.000 1.069 128 R CA -0.378 55.737 56.100 0.026 0.000 0.984 128 R CB 0.395 30.701 30.300 0.008 0.000 1.003 128 R HN 0.456 nan 8.270 nan 0.000 0.459 129 L N 3.587 124.800 121.223 -0.016 0.000 2.343 129 L HA 0.420 4.759 4.340 -0.001 0.000 0.275 129 L C -0.522 176.277 176.870 -0.117 0.000 1.056 129 L CA -0.413 54.391 54.840 -0.060 0.000 0.804 129 L CB 1.331 43.350 42.059 -0.066 0.000 1.203 129 L HN 0.690 nan 8.230 nan 0.000 0.440 130 N N 3.352 121.986 118.700 -0.110 0.000 2.407 130 N HA 0.124 4.863 4.740 -0.001 0.000 0.250 130 N C -2.419 172.991 175.510 -0.166 0.000 1.236 130 N CA -0.444 52.536 53.050 -0.116 0.000 0.879 130 N CB -0.235 38.192 38.487 -0.101 0.000 1.088 130 N HN 0.416 nan 8.380 nan 0.000 0.450 131 P HA 0.085 nan 4.420 nan 0.000 0.271 131 P C -0.415 176.788 177.300 -0.161 0.000 1.233 131 P CA -0.063 62.947 63.100 -0.151 0.000 0.764 131 P CB 0.567 32.207 31.700 -0.100 0.000 0.825 132 T N 0.179 114.610 114.554 -0.205 0.000 2.773 132 T HA 0.591 4.940 4.350 -0.001 0.000 0.278 132 T C 0.118 174.724 174.700 -0.156 0.000 1.011 132 T CA -1.257 60.713 62.100 -0.216 0.000 1.014 132 T CB 1.081 69.743 68.868 -0.343 0.000 1.293 132 T HN 0.416 nan 8.240 nan 0.000 0.554 133 R N -0.431 119.988 120.500 -0.136 0.000 2.774 133 R HA 0.243 4.582 4.340 -0.001 0.000 0.269 133 R C -0.691 175.584 176.300 -0.042 0.000 1.068 133 R CA -0.768 55.304 56.100 -0.047 0.000 1.180 133 R CB -0.067 30.228 30.300 -0.009 0.000 1.077 133 R HN 0.700 nan 8.270 nan 0.000 0.513 134 Y N 3.193 123.452 120.300 -0.069 0.000 2.569 134 Y HA 0.107 4.657 4.550 -0.001 0.000 0.332 134 Y C -1.777 174.110 175.900 -0.022 0.000 1.120 134 Y CA -1.668 56.408 58.100 -0.041 0.000 1.416 134 Y CB 0.539 38.988 38.460 -0.019 0.000 1.210 134 Y HN 0.550 nan 8.280 nan 0.000 0.528 135 P HA 0.063 nan 4.420 nan 0.000 0.268 135 P C -1.033 176.367 177.300 0.167 0.000 1.204 135 P CA 0.160 63.203 63.100 -0.095 0.000 0.768 135 P CB 1.155 32.822 31.700 -0.055 0.000 0.842 136 V N 0.024 120.043 119.914 0.174 0.000 2.960 136 V HA 0.518 4.637 4.120 -0.001 0.000 0.315 136 V C 0.169 176.196 176.094 -0.112 0.000 1.087 136 V CA -1.360 61.073 62.300 0.222 0.000 0.982 136 V CB 1.689 33.600 31.823 0.147 0.000 1.039 136 V HN 0.437 nan 8.190 nan 0.000 0.437 137 N N 1.654 120.132 118.700 -0.370 0.000 2.434 137 N HA 0.004 4.743 4.740 -0.001 0.000 0.268 137 N C 0.611 175.968 175.510 -0.255 0.000 1.256 137 N CA 0.043 52.606 53.050 -0.812 0.000 0.914 137 N CB 0.912 39.264 38.487 -0.225 0.000 1.088 137 N HN 0.915 nan 8.380 nan 0.000 0.478 138 L N 5.191 126.205 121.223 -0.349 0.000 2.079 138 L HA -0.017 4.323 4.340 -0.001 0.000 0.210 138 L C 1.224 177.883 176.870 -0.353 0.000 1.081 138 L CA 1.748 56.256 54.840 -0.553 0.000 0.752 138 L CB -0.623 40.879 42.059 -0.929 0.000 0.896 138 L HN 0.558 nan 8.230 nan 0.000 0.433 139 F N -0.420 119.480 119.950 -0.084 0.000 2.802 139 F HA 0.056 4.582 4.527 -0.001 0.000 0.302 139 F C 1.684 177.453 175.800 -0.053 0.000 1.211 139 F CA 0.258 58.322 58.000 0.106 0.000 1.431 139 F CB -0.200 38.888 39.000 0.146 0.000 1.114 139 F HN 0.039 nan 8.300 nan 0.000 0.567 140 R N -0.743 119.781 120.500 0.039 0.000 2.476 140 R HA 0.105 4.445 4.340 -0.001 0.000 0.276 140 R C -0.221 176.058 176.300 -0.035 0.000 0.941 140 R CA -0.060 56.031 56.100 -0.015 0.000 1.088 140 R CB -0.370 29.957 30.300 0.045 0.000 1.216 140 R HN 0.179 nan 8.270 nan 0.000 0.533 141 D N 1.226 121.607 120.400 -0.031 0.000 2.414 141 D HA -0.058 4.582 4.640 -0.001 0.000 0.242 141 D C 1.057 177.324 176.300 -0.056 0.000 1.129 141 D CA 0.165 54.169 54.000 0.006 0.000 0.885 141 D CB 0.913 41.659 40.800 -0.090 0.000 1.198 141 D HN -0.111 nan 8.370 nan 0.000 0.437 142 D N 2.612 122.998 120.400 -0.023 0.000 2.078 142 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 142 D C 1.247 177.510 176.300 -0.061 0.000 0.990 142 D CA 1.312 55.281 54.000 -0.051 0.000 0.827 142 D CB 0.169 40.957 40.800 -0.021 0.000 0.975 142 D HN 0.633 nan 8.370 nan 0.000 0.451 143 E N -0.900 119.283 120.200 -0.029 0.000 2.085 143 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 143 E C 2.085 178.666 176.600 -0.032 0.000 0.994 143 E CA 0.749 57.133 56.400 -0.027 0.000 0.801 143 E CB -0.271 29.425 29.700 -0.005 0.000 0.743 143 E HN 0.278 nan 8.360 nan 0.000 0.453 144 F N 1.810 121.620 119.950 -0.234 0.000 2.186 144 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 144 F C 1.967 177.587 175.800 -0.299 0.000 1.090 144 F CA 1.312 59.125 58.000 -0.312 0.000 1.307 144 F CB 0.038 38.751 39.000 -0.478 0.000 1.019 144 F HN -0.200 nan 8.300 nan 0.000 0.489 145 K N -0.652 119.542 120.400 -0.343 0.000 2.057 145 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 145 K C 1.963 178.443 176.600 -0.200 0.000 1.049 145 K CA 1.873 57.897 56.287 -0.439 0.000 0.931 145 K CB -0.449 31.729 32.500 -0.536 0.000 0.714 145 K HN 0.230 nan 8.250 nan 0.000 0.440 146 T N 0.398 114.865 114.554 -0.146 0.000 2.821 146 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 146 T C 1.828 176.487 174.700 -0.069 0.000 1.046 146 T CA 1.481 63.541 62.100 -0.068 0.000 1.139 146 T CB -0.218 68.615 68.868 -0.058 0.000 0.871 146 T HN 0.242 nan 8.240 nan 0.000 0.454 147 T N 1.965 116.431 114.554 -0.147 0.000 2.833 147 T HA 0.067 4.416 4.350 -0.001 0.000 0.269 147 T C 1.895 176.465 174.700 -0.215 0.000 1.054 147 T CA 0.776 62.808 62.100 -0.114 0.000 1.135 147 T CB -0.300 68.497 68.868 -0.118 0.000 0.869 147 T HN 0.345 nan 8.240 nan 0.000 0.466 148 I N 0.545 120.819 120.570 -0.494 0.000 2.353 148 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 148 I C 2.727 178.804 176.117 -0.067 0.000 1.119 148 I CA 1.084 62.039 61.300 -0.575 0.000 1.417 148 I CB -0.303 37.267 38.000 -0.717 0.000 1.078 148 I HN 0.258 nan 8.210 nan 0.000 0.421 149 Q N -0.280 119.535 119.800 0.026 0.000 2.170 149 Q HA -0.259 4.081 4.340 -0.001 0.000 0.203 149 Q C 2.169 178.274 176.000 0.175 0.000 0.976 149 Q CA 1.372 57.240 55.803 0.109 0.000 0.858 149 Q CB -0.203 28.598 28.738 0.104 0.000 0.907 149 Q HN 0.602 nan 8.270 nan 0.000 0.433 150 H N -0.627 118.478 119.070 0.058 0.000 2.353 150 H HA -0.165 4.390 4.556 -0.001 0.000 0.300 150 H C 1.895 177.335 175.328 0.187 0.000 1.090 150 H CA 1.145 57.243 56.048 0.084 0.000 1.327 150 H CB -0.008 29.785 29.762 0.052 0.000 1.383 150 H HN 0.246 nan 8.280 nan 0.000 0.508 151 F N 1.966 121.903 119.950 -0.022 0.000 2.069 151 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 151 F C 2.692 178.564 175.800 0.121 0.000 1.113 151 F CA 1.753 59.762 58.000 0.015 0.000 1.214 151 F CB -0.218 38.854 39.000 0.121 0.000 0.978 151 F HN 0.039 nan 8.300 nan 0.000 0.474 152 R N -0.978 119.709 120.500 0.311 0.000 2.073 152 R HA -0.215 4.124 4.340 -0.001 0.000 0.234 152 R C 2.450 178.737 176.300 -0.021 0.000 1.134 152 R CA 1.472 57.709 56.100 0.228 0.000 0.952 152 R CB -1.321 29.137 30.300 0.264 0.000 0.850 152 R HN 0.469 nan 8.270 nan 0.000 0.433 153 H N 0.871 119.904 119.070 -0.062 0.000 2.390 153 H HA -0.103 4.453 4.556 -0.001 0.000 0.298 153 H C 1.311 176.553 175.328 -0.143 0.000 1.106 153 H CA 1.970 57.958 56.048 -0.100 0.000 1.297 153 H CB 0.206 29.964 29.762 -0.007 0.000 1.375 153 H HN 0.096 nan 8.280 nan 0.000 0.509 154 T N 0.612 115.107 114.554 -0.099 0.000 2.737 154 T HA -0.015 4.335 4.350 -0.001 0.000 0.265 154 T C 2.264 176.824 174.700 -0.233 0.000 1.038 154 T CA 1.271 63.264 62.100 -0.177 0.000 1.144 154 T CB -0.518 68.198 68.868 -0.253 0.000 0.866 154 T HN 0.514 nan 8.240 nan 0.000 0.434 155 A N 0.975 123.637 122.820 -0.264 0.000 1.933 155 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 155 A C 2.224 179.703 177.584 -0.175 0.000 1.175 155 A CA 1.160 53.060 52.037 -0.229 0.000 0.628 155 A CB -0.727 18.075 19.000 -0.331 0.000 0.814 155 A HN 0.414 nan 8.150 nan 0.000 0.444 156 L N -0.663 120.322 121.223 -0.396 0.000 2.109 156 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 156 L C 2.525 179.172 176.870 -0.373 0.000 1.086 156 L CA 2.316 56.779 54.840 -0.627 0.000 0.760 156 L CB -0.421 41.142 42.059 -0.827 0.000 0.910 156 L HN 0.552 nan 8.230 nan 0.000 0.437 157 Q N -1.013 118.562 119.800 -0.374 0.000 2.119 157 Q HA -0.161 4.178 4.340 -0.001 0.000 0.201 157 Q C 2.124 178.024 176.000 -0.167 0.000 0.972 157 Q CA 1.576 57.202 55.803 -0.296 0.000 0.847 157 Q CB -0.125 28.405 28.738 -0.346 0.000 0.903 157 Q HN 0.646 nan 8.270 nan 0.000 0.433 158 A N 0.386 123.123 122.820 -0.138 0.000 1.872 158 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 158 A C 2.250 179.800 177.584 -0.057 0.000 1.187 158 A CA 1.438 53.426 52.037 -0.082 0.000 0.614 158 A CB -1.014 17.942 19.000 -0.074 0.000 0.826 158 A HN 0.507 nan 8.150 nan 0.000 0.442 159 A N 0.087 122.887 122.820 -0.033 0.000 1.877 159 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 159 A C 2.132 179.713 177.584 -0.005 0.000 1.186 159 A CA 1.573 53.619 52.037 0.015 0.000 0.620 159 A CB -0.662 18.434 19.000 0.160 0.000 0.822 159 A HN 0.487 nan 8.150 nan 0.000 0.443 160 I N 0.066 120.610 120.570 -0.042 0.000 2.208 160 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 160 I C 1.759 177.848 176.117 -0.047 0.000 1.097 160 I CA 1.214 62.481 61.300 -0.055 0.000 1.363 160 I CB -0.451 37.487 38.000 -0.103 0.000 1.051 160 I HN 0.325 nan 8.210 nan 0.000 0.413 161 N N 0.705 119.372 118.700 -0.054 0.000 2.512 161 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 161 N C 1.668 177.160 175.510 -0.030 0.000 1.073 161 N CA 0.896 53.920 53.050 -0.042 0.000 0.911 161 N CB 0.007 38.468 38.487 -0.044 0.000 0.964 161 N HN 0.446 nan 8.380 nan 0.000 0.447 162 K N -0.162 120.221 120.400 -0.028 0.000 2.335 162 K HA 0.096 4.415 4.320 -0.001 0.000 0.195 162 K C 1.204 177.793 176.600 -0.019 0.000 1.058 162 K CA 0.644 56.917 56.287 -0.023 0.000 0.988 162 K CB 0.380 32.866 32.500 -0.024 0.000 0.880 162 K HN -0.066 nan 8.250 nan 0.000 0.513 163 T N 0.507 115.051 114.554 -0.017 0.000 2.939 163 T HA 0.076 4.425 4.350 -0.001 0.000 0.254 163 T C 0.502 175.194 174.700 -0.014 0.000 1.041 163 T CA 0.271 62.363 62.100 -0.012 0.000 1.142 163 T CB 0.309 69.175 68.868 -0.003 0.000 0.874 163 T HN -0.129 nan 8.240 nan 0.000 0.452 164 V N 4.112 124.015 119.914 -0.017 0.000 2.432 164 V HA 0.419 4.539 4.120 -0.001 0.000 0.271 164 V C 0.005 176.089 176.094 -0.017 0.000 1.046 164 V CA -0.426 61.863 62.300 -0.017 0.000 0.945 164 V CB 0.279 32.089 31.823 -0.022 0.000 0.992 164 V HN 0.500 nan 8.190 nan 0.000 0.471 165 K N 2.695 123.087 120.400 -0.014 0.000 2.507 165 K HA 0.774 5.094 4.320 -0.001 0.000 0.284 165 K C 0.594 177.188 176.600 -0.010 0.000 1.038 165 K CA -0.470 55.809 56.287 -0.012 0.000 0.903 165 K CB 1.554 34.047 32.500 -0.012 0.000 1.531 165 K HN 0.812 nan 8.250 nan 0.000 0.430 166 G N 0.292 109.087 108.800 -0.009 0.000 2.189 166 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.267 166 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.267 166 G C -0.284 174.611 174.900 -0.008 0.000 0.975 166 G CA 0.553 45.648 45.100 -0.008 0.000 0.644 166 G HN 0.837 nan 8.290 nan 0.000 0.537 167 D N -0.588 119.807 120.400 -0.009 0.000 2.697 167 D HA -0.184 4.455 4.640 -0.001 0.000 0.235 167 D C 0.476 176.772 176.300 -0.007 0.000 1.167 167 D CA 1.372 55.367 54.000 -0.008 0.000 0.656 167 D CB -1.171 39.624 40.800 -0.007 0.000 1.025 167 D HN 0.654 nan 8.370 nan 0.000 0.419 168 N N 0.937 119.632 118.700 -0.008 0.000 2.892 168 N HA 0.047 4.786 4.740 -0.001 0.000 0.300 168 N C -0.115 175.391 175.510 -0.007 0.000 1.211 168 N CA 0.080 53.126 53.050 -0.007 0.000 1.158 168 N CB -0.260 38.223 38.487 -0.007 0.000 1.455 168 N HN 0.359 nan 8.380 nan 0.000 0.524 169 L N 1.094 122.313 121.223 -0.006 0.000 2.397 169 L HA 0.218 4.558 4.340 -0.001 0.000 0.271 169 L C 0.575 177.442 176.870 -0.005 0.000 1.148 169 L CA -0.906 53.931 54.840 -0.006 0.000 0.825 169 L CB 0.779 42.835 42.059 -0.005 0.000 1.117 169 L HN -0.039 nan 8.230 nan 0.000 0.456 170 V N 2.244 122.155 119.914 -0.005 0.000 2.557 170 V HA -0.125 3.995 4.120 -0.001 0.000 0.301 170 V C 0.705 176.797 176.094 -0.003 0.000 1.026 170 V CA 0.139 62.437 62.300 -0.004 0.000 1.137 170 V CB 0.368 32.189 31.823 -0.004 0.000 0.917 170 V HN 0.767 nan 8.190 nan 0.000 0.484 171 D N 3.556 123.954 120.400 -0.003 0.000 2.458 171 D HA -0.027 4.613 4.640 -0.001 0.000 0.243 171 D C 1.172 177.470 176.300 -0.002 0.000 1.146 171 D CA -0.097 53.901 54.000 -0.003 0.000 0.877 171 D CB 0.951 41.750 40.800 -0.003 0.000 1.176 171 D HN 0.584 nan 8.370 nan 0.000 0.461 172 I N 3.447 124.016 120.570 -0.002 0.000 2.399 172 I HA -0.341 3.828 4.170 -0.001 0.000 0.254 172 I C 2.280 178.395 176.117 -0.002 0.000 1.146 172 I CA 1.612 62.911 61.300 -0.002 0.000 1.412 172 I CB 0.039 38.037 38.000 -0.002 0.000 1.076 172 I HN 0.464 nan 8.210 nan 0.000 0.432 173 S N 0.152 115.851 115.700 -0.002 0.000 2.402 173 S HA -0.193 4.276 4.470 -0.001 0.000 0.229 173 S C 1.945 176.544 174.600 -0.002 0.000 1.021 173 S CA 0.874 59.073 58.200 -0.002 0.000 0.974 173 S CB -0.488 62.711 63.200 -0.002 0.000 0.800 173 S HN 0.494 nan 8.310 nan 0.000 0.484 174 K N 0.881 121.280 120.400 -0.002 0.000 2.211 174 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 174 K C 2.089 178.688 176.600 -0.001 0.000 1.050 174 K CA 1.442 57.728 56.287 -0.002 0.000 0.945 174 K CB -0.301 32.198 32.500 -0.002 0.000 0.732 174 K HN 0.592 nan 8.250 nan 0.000 0.451 175 V N -2.276 117.637 119.914 -0.002 0.000 3.085 175 V HA 0.254 4.373 4.120 -0.001 0.000 0.245 175 V C 0.889 176.983 176.094 -0.001 0.000 1.114 175 V CA -0.053 62.246 62.300 -0.001 0.000 1.108 175 V CB -0.173 31.649 31.823 -0.002 0.000 0.798 175 V HN 0.048 nan 8.190 nan 0.000 0.471 176 A N 1.023 123.842 122.820 -0.001 0.000 2.310 176 A HA 0.591 4.910 4.320 -0.001 0.000 0.299 176 A C 0.332 177.916 177.584 -0.001 0.000 1.147 176 A CA 0.453 52.489 52.037 -0.001 0.000 0.818 176 A CB 0.294 19.294 19.000 -0.001 0.000 1.096 176 A HN 0.779 nan 8.150 nan 0.000 0.495 177 D N 0.316 120.716 120.400 -0.001 0.000 2.828 177 D HA -0.103 4.537 4.640 -0.001 0.000 0.241 177 D C 0.196 176.496 176.300 -0.001 0.000 1.142 177 D CA 1.375 55.374 54.000 -0.001 0.000 0.755 177 D CB -1.104 39.696 40.800 -0.001 0.000 1.014 177 D HN 1.115 nan 8.370 nan 0.000 0.420 178 A N 0.680 123.499 122.820 -0.001 0.000 2.705 178 A HA 0.716 5.035 4.320 -0.001 0.000 0.294 178 A C 1.769 179.352 177.584 -0.001 0.000 1.039 178 A CA 0.653 52.689 52.037 -0.001 0.000 1.005 178 A CB 0.178 19.178 19.000 -0.001 0.000 1.192 178 A HN 0.658 nan 8.150 nan 0.000 0.513 179 A N -0.084 122.735 122.820 -0.000 0.000 1.902 179 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 179 A C 1.864 179.448 177.584 -0.000 0.000 1.181 179 A CA 1.810 53.847 52.037 -0.000 0.000 0.623 179 A CB -0.532 18.467 19.000 -0.000 0.000 0.818 179 A HN 1.048 nan 8.150 nan 0.000 0.443 180 G N -0.622 108.178 108.800 -0.000 0.000 3.609 180 G HA2 0.378 4.338 3.960 -0.001 0.000 0.280 180 G HA3 0.378 4.338 3.960 -0.001 0.000 0.280 180 G C 0.125 175.025 174.900 -0.000 0.000 1.155 180 G CA -0.332 44.768 45.100 -0.000 0.000 0.876 180 G HN 0.400 nan 8.290 nan 0.000 0.535 181 K N 0.606 121.006 120.400 -0.000 0.000 2.323 181 K HA 0.494 4.813 4.320 -0.001 0.000 0.259 181 K C -0.711 175.889 176.600 -0.000 0.000 0.947 181 K CA -0.777 55.510 56.287 -0.000 0.000 0.819 181 K CB 2.003 34.503 32.500 -0.001 0.000 1.109 181 K HN -0.001 nan 8.250 nan 0.000 0.429 182 K N 1.060 121.460 120.400 -0.000 0.000 2.316 182 K HA 0.655 4.974 4.320 -0.001 0.000 0.251 182 K C -0.925 175.675 176.600 -0.000 0.000 0.934 182 K CA -0.566 55.721 56.287 -0.000 0.000 0.802 182 K CB 1.958 34.458 32.500 0.000 0.000 1.171 182 K HN 0.690 nan 8.250 nan 0.000 0.426 183 G N 2.218 111.018 108.800 -0.000 0.000 2.690 183 G HA2 0.455 4.414 3.960 -0.001 0.000 0.291 183 G HA3 0.455 4.414 3.960 -0.001 0.000 0.291 183 G C -1.461 173.439 174.900 0.000 0.000 1.403 183 G CA -0.899 44.201 45.100 -0.000 0.000 0.864 183 G HN 0.464 nan 8.290 nan 0.000 0.480 184 K N 0.412 120.812 120.400 0.000 0.000 2.156 184 K HA 0.349 4.668 4.320 -0.001 0.000 0.271 184 K C 1.529 178.129 176.600 0.000 0.000 0.995 184 K CA -0.645 55.642 56.287 0.001 0.000 0.890 184 K CB 2.432 34.933 32.500 0.001 0.000 1.073 184 K HN 0.374 nan 8.250 nan 0.000 0.454 185 V N -0.524 119.391 119.914 0.001 0.000 2.720 185 V HA -0.215 3.904 4.120 -0.001 0.000 0.256 185 V C 1.503 177.597 176.094 0.000 0.000 1.082 185 V CA 1.865 64.165 62.300 0.000 0.000 1.101 185 V CB -0.605 31.219 31.823 0.001 0.000 0.693 185 V HN 0.903 nan 8.190 nan 0.000 0.479 186 D N 1.733 122.134 120.400 0.001 0.000 2.378 186 D HA -0.061 4.578 4.640 -0.001 0.000 0.222 186 D C 1.818 178.118 176.300 -0.000 0.000 0.980 186 D CA 1.274 55.275 54.000 0.001 0.000 0.907 186 D CB 0.106 40.907 40.800 0.002 0.000 0.899 186 D HN 0.601 nan 8.370 nan 0.000 0.527 187 A N 0.688 123.508 122.820 -0.001 0.000 2.121 187 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 187 A C 2.257 179.840 177.584 -0.002 0.000 1.154 187 A CA 1.160 53.196 52.037 -0.001 0.000 0.679 187 A CB -0.722 18.278 19.000 -0.001 0.000 0.795 187 A HN 0.384 nan 8.150 nan 0.000 0.458 188 G N -0.836 107.962 108.800 -0.002 0.000 3.042 188 G HA2 0.318 4.277 3.960 -0.001 0.000 0.212 188 G HA3 0.318 4.277 3.960 -0.001 0.000 0.212 188 G C 0.463 175.360 174.900 -0.005 0.000 1.166 188 G CA -0.258 44.839 45.100 -0.004 0.000 0.767 188 G HN 0.425 nan 8.290 nan 0.000 0.546 189 I N 1.655 122.223 120.570 -0.003 0.000 2.471 189 I HA 0.222 4.391 4.170 -0.001 0.000 0.286 189 I C -0.516 175.599 176.117 -0.004 0.000 1.079 189 I CA -0.166 61.132 61.300 -0.003 0.000 1.398 189 I CB 1.604 39.604 38.000 0.000 0.000 1.403 189 I HN -0.264 nan 8.210 nan 0.000 0.530 190 V N 6.751 126.661 119.914 -0.006 0.000 2.577 190 V HA 0.275 4.395 4.120 -0.001 0.000 0.303 190 V C 0.021 176.113 176.094 -0.003 0.000 1.042 190 V CA -1.155 61.141 62.300 -0.006 0.000 0.872 190 V CB 1.833 33.649 31.823 -0.011 0.000 0.998 190 V HN 0.557 nan 8.190 nan 0.000 0.423 191 K N 2.658 123.060 120.400 0.003 0.000 2.448 191 K HA 0.258 4.577 4.320 -0.001 0.000 0.278 191 K C 1.061 177.671 176.600 0.016 0.000 1.009 191 K CA 0.404 56.699 56.287 0.014 0.000 0.995 191 K CB 1.196 33.704 32.500 0.014 0.000 0.917 191 K HN 0.834 nan 8.250 nan 0.000 0.481 192 A N 1.648 124.491 122.820 0.039 0.000 2.132 192 A HA 0.014 4.333 4.320 -0.001 0.000 0.213 192 A C 0.598 178.242 177.584 0.099 0.000 1.154 192 A CA 1.139 53.202 52.037 0.043 0.000 0.753 192 A CB 0.012 19.020 19.000 0.014 0.000 0.826 192 A HN 0.783 nan 8.150 nan 0.000 0.469 193 S N -3.807 111.950 115.700 0.095 0.000 2.683 193 S HA 0.543 5.012 4.470 -0.001 0.000 0.269 193 S C 0.158 174.760 174.600 0.004 0.000 1.165 193 S CA 0.033 58.265 58.200 0.054 0.000 0.840 193 S CB 0.721 63.957 63.200 0.060 0.000 1.169 193 S HN 1.101 nan 8.310 nan 0.000 0.490 194 A N 0.861 123.663 122.820 -0.031 0.000 2.327 194 A HA 0.571 4.891 4.320 -0.001 0.000 0.228 194 A C 0.741 178.293 177.584 -0.053 0.000 1.275 194 A CA -0.203 51.812 52.037 -0.036 0.000 0.875 194 A CB -1.163 17.813 19.000 -0.040 0.000 0.925 194 A HN 0.774 nan 8.150 nan 0.000 0.493 195 S N 0.334 115.994 115.700 -0.068 0.000 2.554 195 S HA 0.004 4.473 4.470 -0.001 0.000 0.290 195 S C 1.269 175.842 174.600 -0.044 0.000 1.309 195 S CA 0.215 58.365 58.200 -0.083 0.000 1.047 195 S CB 0.697 63.843 63.200 -0.090 0.000 0.828 195 S HN 0.610 nan 8.310 nan 0.000 0.509 196 K N 1.566 121.939 120.400 -0.045 0.000 2.031 196 K HA 0.013 4.333 4.320 -0.001 0.000 0.205 196 K C 1.413 178.005 176.600 -0.014 0.000 1.049 196 K CA 0.984 57.254 56.287 -0.028 0.000 0.939 196 K CB -0.174 32.308 32.500 -0.029 0.000 0.717 196 K HN 0.673 nan 8.250 nan 0.000 0.438 197 G N 0.300 109.094 108.800 -0.010 0.000 2.782 197 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.201 197 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.201 197 G C -0.426 174.484 174.900 0.016 0.000 1.374 197 G CA -0.207 44.895 45.100 0.004 0.000 1.039 197 G HN 0.062 nan 8.290 nan 0.000 0.576 198 D N -1.178 119.237 120.400 0.024 0.000 2.328 198 D HA 0.075 4.714 4.640 -0.001 0.000 0.221 198 D C 0.409 176.742 176.300 0.056 0.000 1.072 198 D CA -0.013 54.007 54.000 0.035 0.000 0.850 198 D CB 0.203 41.021 40.800 0.029 0.000 0.922 198 D HN 0.338 nan 8.370 nan 0.000 0.516 199 E N -0.186 120.051 120.200 0.062 0.000 2.199 199 E HA 0.187 4.537 4.350 -0.001 0.000 0.269 199 E C -1.017 175.662 176.600 0.131 0.000 0.899 199 E CA -0.919 55.542 56.400 0.102 0.000 0.772 199 E CB 0.899 30.652 29.700 0.088 0.000 1.155 199 E HN -0.030 nan 8.360 nan 0.000 0.408 200 F N 3.628 123.604 119.950 0.043 0.000 2.538 200 F HA 0.102 4.628 4.527 -0.001 0.000 0.371 200 F C 0.399 176.273 175.800 0.125 0.000 1.087 200 F CA 0.660 58.675 58.000 0.025 0.000 1.250 200 F CB 0.739 39.724 39.000 -0.024 0.000 1.110 200 F HN 0.429 nan 8.300 nan 0.000 0.570 201 S N 1.883 117.201 115.700 -0.637 0.000 2.998 201 S HA 0.055 4.525 4.470 -0.001 0.000 0.256 201 S C -0.253 174.104 174.600 -0.404 0.000 0.970 201 S CA -0.521 57.547 58.200 -0.221 0.000 1.238 201 S CB -0.382 62.793 63.200 -0.042 0.000 1.170 201 S HN 0.654 nan 8.310 nan 0.000 0.663 202 D N 1.879 121.591 120.400 -1.147 0.000 2.600 202 D HA 0.321 4.960 4.640 -0.001 0.000 0.226 202 D C -0.862 175.087 176.300 -0.585 0.000 1.119 202 D CA -0.065 53.510 54.000 -0.708 0.000 1.051 202 D CB -0.643 39.799 40.800 -0.596 0.000 1.106 202 D HN 0.204 nan 8.370 nan 0.000 0.491 203 F N -0.200 119.593 119.950 -0.262 0.000 2.457 203 F HA 0.201 4.727 4.527 -0.001 0.000 0.330 203 F C 2.024 177.730 175.800 -0.157 0.000 1.069 203 F CA -0.730 57.206 58.000 -0.105 0.000 1.009 203 F CB 1.484 40.485 39.000 0.002 0.000 1.276 203 F HN 0.082 nan 8.300 nan 0.000 0.492 204 S N 0.448 116.239 115.700 0.152 0.000 2.514 204 S HA 0.127 4.596 4.470 -0.001 0.000 0.223 204 S C 0.339 174.982 174.600 0.071 0.000 1.046 204 S CA -0.361 57.874 58.200 0.059 0.000 0.914 204 S CB -0.754 62.487 63.200 0.068 0.000 0.807 204 S HN 0.389 nan 8.310 nan 0.000 0.497 205 F N 3.736 123.790 119.950 0.172 0.000 2.506 205 F HA 0.506 5.032 4.527 -0.001 0.000 0.351 205 F C 0.042 175.889 175.800 0.078 0.000 1.136 205 F CA -1.148 56.936 58.000 0.141 0.000 1.298 205 F CB 0.351 39.482 39.000 0.218 0.000 1.145 205 F HN 0.123 nan 8.300 nan 0.000 0.593 206 K N 2.547 122.998 120.400 0.084 0.000 2.253 206 K HA 0.239 4.558 4.320 -0.001 0.000 0.277 206 K C -0.503 176.139 176.600 0.069 0.000 1.053 206 K CA -0.530 55.725 56.287 -0.054 0.000 0.892 206 K CB 1.262 33.761 32.500 -0.001 0.000 1.102 206 K HN 0.833 nan 8.250 nan 0.000 0.469 207 E N 2.968 123.119 120.200 -0.081 0.000 2.585 207 E HA -0.036 4.313 4.350 -0.001 0.000 0.252 207 E C 0.159 176.787 176.600 0.047 0.000 0.981 207 E CA -0.077 56.379 56.400 0.093 0.000 0.943 207 E CB 0.354 30.039 29.700 -0.025 0.000 0.923 207 E HN 0.801 nan 8.360 nan 0.000 0.486 208 G N 4.015 112.841 108.800 0.044 0.000 2.559 208 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.235 208 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.235 208 G C -0.275 174.598 174.900 -0.044 0.000 1.266 208 G CA -0.382 44.706 45.100 -0.020 0.000 0.847 208 G HN 0.737 nan 8.290 nan 0.000 0.583 209 N N -0.608 118.069 118.700 -0.039 0.000 2.533 209 N HA 0.416 5.156 4.740 -0.001 0.000 0.289 209 N C -1.486 174.007 175.510 -0.029 0.000 1.103 209 N CA -0.654 52.372 53.050 -0.039 0.000 0.877 209 N CB 2.124 40.596 38.487 -0.026 0.000 1.419 209 N HN 0.467 nan 8.380 nan 0.000 0.517 210 T N 0.549 115.079 114.554 -0.041 0.000 3.395 210 T HA 0.573 4.922 4.350 -0.001 0.000 0.330 210 T C -0.839 173.851 174.700 -0.017 0.000 1.076 210 T CA -0.408 61.683 62.100 -0.015 0.000 1.070 210 T CB 0.651 69.514 68.868 -0.007 0.000 1.119 210 T HN 0.693 nan 8.240 nan 0.000 0.462 211 A N 3.900 126.725 122.820 0.009 0.000 2.548 211 A HA 0.530 4.849 4.320 -0.001 0.000 0.247 211 A C 0.718 178.319 177.584 0.029 0.000 1.067 211 A CA 0.388 52.436 52.037 0.017 0.000 0.757 211 A CB -0.078 18.939 19.000 0.029 0.000 0.996 211 A HN 0.878 nan 8.150 nan 0.000 0.504 212 T N 2.679 117.252 114.554 0.032 0.000 2.907 212 T HA 0.587 4.937 4.350 -0.001 0.000 0.292 212 T C -0.386 174.361 174.700 0.078 0.000 1.043 212 T CA -0.602 61.536 62.100 0.064 0.000 1.003 212 T CB 0.444 69.366 68.868 0.090 0.000 1.084 212 T HN 0.503 nan 8.240 nan 0.000 0.483 213 L N 3.354 124.631 121.223 0.090 0.000 2.357 213 L HA 0.509 4.849 4.340 -0.001 0.000 0.273 213 L C 0.444 177.361 176.870 0.079 0.000 1.080 213 L CA -0.853 54.038 54.840 0.083 0.000 0.803 213 L CB 1.121 43.232 42.059 0.087 0.000 1.174 213 L HN 0.581 nan 8.230 nan 0.000 0.443 214 K N 2.139 122.582 120.400 0.073 0.000 2.249 214 K HA 0.154 4.474 4.320 -0.001 0.000 0.280 214 K C 0.960 177.606 176.600 0.078 0.000 1.033 214 K CA -0.601 55.724 56.287 0.063 0.000 0.946 214 K CB 1.531 34.067 32.500 0.061 0.000 1.005 214 K HN 0.481 nan 8.250 nan 0.000 0.469 215 I N 2.869 123.476 120.570 0.060 0.000 2.657 215 I HA -0.238 3.931 4.170 -0.001 0.000 0.261 215 I C 1.713 177.962 176.117 0.220 0.000 1.212 215 I CA 1.420 62.793 61.300 0.121 0.000 1.453 215 I CB -0.830 37.216 38.000 0.077 0.000 1.092 215 I HN 0.786 nan 8.210 nan 0.000 0.452 216 A N -0.104 122.821 122.820 0.176 0.000 1.930 216 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 216 A C 1.888 179.615 177.584 0.238 0.000 1.176 216 A CA 1.252 53.435 52.037 0.243 0.000 0.632 216 A CB -0.371 18.717 19.000 0.146 0.000 0.819 216 A HN 0.373 nan 8.150 nan 0.000 0.445 217 D N -0.202 120.296 120.400 0.162 0.000 2.178 217 D HA -0.105 4.534 4.640 -0.001 0.000 0.202 217 D C 1.680 178.064 176.300 0.140 0.000 0.974 217 D CA 1.014 55.093 54.000 0.133 0.000 0.841 217 D CB -0.186 40.673 40.800 0.098 0.000 0.953 217 D HN 0.529 nan 8.370 nan 0.000 0.478 218 I N -0.222 120.445 120.570 0.161 0.000 2.928 218 I HA -0.157 4.012 4.170 -0.001 0.000 0.266 218 I C 1.758 177.976 176.117 0.168 0.000 1.234 218 I CA 0.326 61.719 61.300 0.155 0.000 1.483 218 I CB 0.086 38.162 38.000 0.126 0.000 1.097 218 I HN -0.200 nan 8.210 nan 0.000 0.455 219 F N 0.342 120.307 119.950 0.025 0.000 2.234 219 F HA -0.067 4.459 4.527 -0.001 0.000 0.296 219 F C 2.022 177.789 175.800 -0.054 0.000 1.089 219 F CA 1.483 59.441 58.000 -0.070 0.000 1.343 219 F CB -0.221 38.687 39.000 -0.154 0.000 1.040 219 F HN -0.146 nan 8.300 nan 0.000 0.498 220 V N 0.042 119.982 119.914 0.043 0.000 2.591 220 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 220 V C 2.173 178.226 176.094 -0.069 0.000 1.053 220 V CA 1.771 64.046 62.300 -0.042 0.000 1.068 220 V CB -0.836 31.020 31.823 0.054 0.000 0.689 220 V HN 0.372 nan 8.190 nan 0.000 0.462 221 Q N -0.105 119.687 119.800 -0.014 0.000 2.488 221 Q HA -0.110 4.229 4.340 -0.001 0.000 0.211 221 Q C 1.480 177.437 176.000 -0.071 0.000 0.967 221 Q CA 0.939 56.740 55.803 -0.004 0.000 0.926 221 Q CB 0.212 28.998 28.738 0.081 0.000 0.992 221 Q HN 0.737 nan 8.270 nan 0.000 0.506 222 E N -0.423 119.693 120.200 -0.140 0.000 2.641 222 E HA 0.064 4.414 4.350 -0.001 0.000 0.224 222 E C -0.458 175.985 176.600 -0.261 0.000 0.951 222 E CA 0.136 56.421 56.400 -0.192 0.000 1.102 222 E CB 0.843 30.449 29.700 -0.158 0.000 1.091 222 E HN 0.190 nan 8.360 nan 0.000 0.507 223 K N -0.270 119.933 120.400 -0.328 0.000 3.541 223 K HA 0.144 4.464 4.320 -0.001 0.000 0.139 223 K C 0.274 176.670 176.600 -0.340 0.000 1.045 223 K CA -0.330 55.742 56.287 -0.358 0.000 0.839 223 K CB -0.361 31.841 32.500 -0.497 0.000 0.764 223 K HN 0.064 nan 8.250 nan 0.000 0.401 224 G N 0.000 108.674 108.800 -0.209 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925