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 2c2h_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIKCVVVGDG AVGKTCLLIS YTTNAFPGXX XXXXXDNYSA NVMVDGKPVN DATA SEQUENCE LGLWDTAGQE DYDRLRPLSY PQTDVFLICF SLVSPASFEN VRAKWYPEVR DATA SEQUENCE HHCPHTPILL VGTKLDLRDD KDTIERLRDK KLAPITYPQG LAMAREIGSV DATA SEQUENCE KYLECSALTQ RGLKTVFDEA IRAVL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.619 177.584 0.059 0.000 1.274 3 A CA 0.000 52.069 52.037 0.053 0.000 0.836 3 A CB 0.000 19.036 19.000 0.060 0.000 0.831 4 I N 1.750 122.364 120.570 0.074 0.000 2.436 4 I HA 0.415 4.582 4.170 -0.004 0.000 0.289 4 I C 0.003 176.185 176.117 0.107 0.000 1.010 4 I CA -0.538 60.806 61.300 0.073 0.000 1.098 4 I CB 2.197 40.239 38.000 0.069 0.000 1.266 4 I HN 0.693 nan 8.210 nan 0.000 0.434 5 K N 6.031 126.480 120.400 0.083 0.000 2.253 5 K HA 0.445 4.762 4.320 -0.004 0.000 0.277 5 K C -1.238 175.386 176.600 0.039 0.000 1.053 5 K CA -0.342 56.014 56.287 0.115 0.000 0.892 5 K CB 1.221 33.712 32.500 -0.015 0.000 1.102 5 K HN 0.690 nan 8.250 nan 0.000 0.469 6 C N 5.087 124.477 119.300 0.149 0.000 2.379 6 C HA 0.633 5.091 4.460 -0.004 0.000 0.323 6 C C -0.854 174.216 174.990 0.133 0.000 1.262 6 C CA -0.461 58.603 59.018 0.078 0.000 1.581 6 C CB 0.477 28.317 27.740 0.166 0.000 2.221 6 C HN 0.619 nan 8.230 nan 0.000 0.497 7 V N 6.699 126.570 119.914 -0.073 0.000 2.495 7 V HA 0.494 4.611 4.120 -0.004 0.000 0.298 7 V C -0.265 175.903 176.094 0.123 0.000 1.031 7 V CA -0.474 61.850 62.300 0.040 0.000 0.871 7 V CB 1.741 33.496 31.823 -0.113 0.000 0.988 7 V HN 0.714 nan 8.190 nan 0.000 0.432 8 V N 5.815 125.829 119.914 0.166 0.000 2.370 8 V HA 0.592 4.710 4.120 -0.004 0.000 0.279 8 V C 0.029 176.152 176.094 0.048 0.000 1.029 8 V CA -0.416 61.944 62.300 0.101 0.000 0.870 8 V CB 1.477 33.354 31.823 0.089 0.000 0.984 8 V HN 0.759 nan 8.190 nan 0.000 0.451 9 V N 2.088 121.967 119.914 -0.058 0.000 3.046 9 V HA 1.167 5.284 4.120 -0.004 0.000 0.316 9 V C 0.127 175.800 176.094 -0.702 0.000 1.104 9 V CA -0.056 62.045 62.300 -0.332 0.000 1.006 9 V CB 1.580 33.221 31.823 -0.305 0.000 1.058 9 V HN 1.426 nan 8.190 nan 0.000 0.440 10 G N 0.734 108.715 108.800 -1.364 0.000 2.361 10 G HA2 0.280 4.238 3.960 -0.004 0.000 0.305 10 G HA3 0.280 4.238 3.960 -0.004 0.000 0.305 10 G C -1.695 172.918 174.900 -0.479 0.000 1.367 10 G CA -0.638 43.677 45.100 -1.308 0.000 0.951 10 G HN 0.922 nan 8.290 nan 0.000 0.615 11 D N -0.009 120.461 120.400 0.117 0.000 2.400 11 D HA 0.453 5.090 4.640 -0.004 0.000 0.238 11 D C 1.346 177.760 176.300 0.191 0.000 1.157 11 D CA 1.278 55.507 54.000 0.382 0.000 0.889 11 D CB 0.673 41.698 40.800 0.375 0.000 1.199 11 D HN 0.805 nan 8.370 nan 0.000 0.436 12 G N 0.137 109.059 108.800 0.204 0.000 2.391 12 G HA2 0.327 4.284 3.960 -0.004 0.000 0.234 12 G HA3 0.327 4.284 3.960 -0.004 0.000 0.234 12 G C 0.708 175.673 174.900 0.109 0.000 1.284 12 G CA 0.199 45.379 45.100 0.133 0.000 0.873 12 G HN 0.952 nan 8.290 nan 0.000 0.549 13 A N 0.225 123.090 122.820 0.076 0.000 2.952 13 A HA -0.197 4.121 4.320 -0.004 0.000 0.252 13 A C 1.794 179.419 177.584 0.068 0.000 1.323 13 A CA 1.941 54.019 52.037 0.067 0.000 0.957 13 A CB -2.188 16.857 19.000 0.074 0.000 1.130 13 A HN 2.239 nan 8.150 nan 0.000 0.799 14 V N -3.716 116.235 119.914 0.062 0.000 3.129 14 V HA 0.513 4.630 4.120 -0.004 0.000 0.259 14 V C 1.795 177.901 176.094 0.020 0.000 1.116 14 V CA 1.362 63.693 62.300 0.051 0.000 1.127 14 V CB -0.171 31.687 31.823 0.057 0.000 0.742 14 V HN 2.522 nan 8.190 nan 0.000 0.474 15 G N 0.317 109.126 108.800 0.015 0.000 2.186 15 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.130 15 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.130 15 G C 0.422 175.311 174.900 -0.017 0.000 1.031 15 G CA 0.243 45.349 45.100 0.010 0.000 0.697 15 G HN 0.467 nan 8.290 nan 0.000 0.494 16 K N -0.457 119.927 120.400 -0.026 0.000 2.031 16 K HA -0.007 4.310 4.320 -0.004 0.000 0.205 16 K C 2.570 179.145 176.600 -0.042 0.000 1.049 16 K CA 1.701 57.971 56.287 -0.028 0.000 0.939 16 K CB -0.203 32.279 32.500 -0.029 0.000 0.717 16 K HN 0.285 nan 8.250 nan 0.000 0.438 17 T N 1.102 115.621 114.554 -0.059 0.000 2.708 17 T HA -0.168 4.179 4.350 -0.004 0.000 0.266 17 T C 2.176 176.759 174.700 -0.195 0.000 1.037 17 T CA 1.246 63.282 62.100 -0.107 0.000 1.146 17 T CB -0.427 68.396 68.868 -0.074 0.000 0.865 17 T HN 0.283 nan 8.240 nan 0.000 0.435 18 C N 0.996 120.179 119.300 -0.195 0.000 2.429 18 C HA 0.046 4.504 4.460 -0.004 0.000 0.277 18 C C 2.678 177.583 174.990 -0.142 0.000 1.262 18 C CA 0.266 59.108 59.018 -0.293 0.000 1.733 18 C CB -1.438 26.086 27.740 -0.360 0.000 2.010 18 C HN 0.576 nan 8.230 nan 0.000 0.483 19 L N 0.444 121.641 121.223 -0.044 0.000 2.013 19 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 19 L C 2.367 179.256 176.870 0.032 0.000 1.073 19 L CA 1.954 56.818 54.840 0.040 0.000 0.753 19 L CB -0.369 41.723 42.059 0.055 0.000 0.890 19 L HN 0.325 nan 8.230 nan 0.000 0.432 20 L N -0.766 120.401 121.223 -0.093 0.000 2.044 20 L HA -0.182 4.155 4.340 -0.004 0.000 0.205 20 L C 2.523 179.150 176.870 -0.406 0.000 1.075 20 L CA 1.360 56.052 54.840 -0.245 0.000 0.747 20 L CB -0.439 41.385 42.059 -0.392 0.000 0.903 20 L HN 0.282 nan 8.230 nan 0.000 0.435 21 I N -0.922 119.360 120.570 -0.479 0.000 2.315 21 I HA -0.280 3.887 4.170 -0.004 0.000 0.248 21 I C 2.828 178.820 176.117 -0.208 0.000 1.117 21 I CA 1.173 62.226 61.300 -0.411 0.000 1.404 21 I CB -0.217 37.568 38.000 -0.359 0.000 1.071 21 I HN 0.197 nan 8.210 nan 0.000 0.419 22 S N -0.026 115.602 115.700 -0.121 0.000 2.368 22 S HA -0.239 4.229 4.470 -0.004 0.000 0.224 22 S C 2.157 176.776 174.600 0.032 0.000 1.029 22 S CA 1.212 59.413 58.200 0.003 0.000 0.988 22 S CB -0.350 62.918 63.200 0.114 0.000 0.838 22 S HN 0.485 nan 8.310 nan 0.000 0.462 23 Y N 2.555 122.786 120.300 -0.116 0.000 2.163 23 Y HA -0.111 4.437 4.550 -0.004 0.000 0.288 23 Y C 2.762 178.542 175.900 -0.199 0.000 1.136 23 Y CA 2.295 60.300 58.100 -0.159 0.000 1.147 23 Y CB -1.075 37.188 38.460 -0.328 0.000 0.987 23 Y HN 0.483 nan 8.280 nan 0.000 0.509 24 T N -3.912 110.450 114.554 -0.320 0.000 2.978 24 T HA -0.078 4.269 4.350 -0.004 0.000 0.262 24 T C 1.634 176.185 174.700 -0.249 0.000 1.063 24 T CA 1.410 63.286 62.100 -0.372 0.000 1.140 24 T CB -0.897 67.834 68.868 -0.227 0.000 0.886 24 T HN 0.464 nan 8.240 nan 0.000 0.470 25 T N -1.292 113.157 114.554 -0.176 0.000 3.001 25 T HA 0.222 4.570 4.350 -0.004 0.000 0.251 25 T C 0.751 175.397 174.700 -0.090 0.000 1.040 25 T CA 0.211 62.242 62.100 -0.115 0.000 0.985 25 T CB -0.759 68.059 68.868 -0.083 0.000 1.011 25 T HN 0.520 nan 8.240 nan 0.000 0.509 26 N N 1.057 119.704 118.700 -0.087 0.000 2.714 26 N HA -0.140 4.597 4.740 -0.004 0.000 0.250 26 N C -0.224 175.287 175.510 0.000 0.000 1.117 26 N CA 0.332 53.360 53.050 -0.035 0.000 0.719 26 N CB -1.266 37.196 38.487 -0.042 0.000 1.081 26 N HN 0.832 nan 8.380 nan 0.000 0.557 27 A N -0.108 122.713 122.820 0.002 0.000 2.401 27 A HA 0.714 5.032 4.320 -0.004 0.000 0.310 27 A C -0.991 176.635 177.584 0.071 0.000 1.075 27 A CA -0.544 51.516 52.037 0.037 0.000 0.746 27 A CB 0.991 19.996 19.000 0.007 0.000 1.277 27 A HN 0.200 nan 8.150 nan 0.000 0.425 28 F N 3.158 123.091 119.950 -0.028 0.000 2.410 28 F HA 0.588 5.113 4.527 -0.003 0.000 0.349 28 F C -1.867 173.919 175.800 -0.023 0.000 1.117 28 F CA -1.962 56.022 58.000 -0.026 0.000 1.104 28 F CB 0.985 39.974 39.000 -0.018 0.000 1.122 28 F HN 0.379 nan 8.300 nan 0.000 0.483 29 P HA 0.222 nan 4.420 nan 0.000 0.268 29 P C 0.015 177.233 177.300 -0.137 0.000 1.205 29 P CA -0.220 62.696 63.100 -0.307 0.000 0.771 29 P CB 0.542 32.019 31.700 -0.372 0.000 0.858 39 N N 0.699 118.958 118.700 -0.735 0.000 2.235 39 N HA 0.429 5.166 4.740 -0.004 0.000 0.293 39 N C -1.493 173.464 175.510 -0.921 0.000 1.083 39 N CA -0.254 52.249 53.050 -0.912 0.000 0.801 39 N CB 1.709 39.191 38.487 -1.675 0.000 1.559 39 N HN 0.319 nan 8.380 nan 0.000 0.472 40 Y N -0.056 120.000 120.300 -0.406 0.000 2.686 40 Y HA 0.603 5.152 4.550 -0.003 0.000 0.330 40 Y C 0.126 175.885 175.900 -0.235 0.000 1.082 40 Y CA -0.856 57.087 58.100 -0.262 0.000 1.158 40 Y CB 2.147 40.493 38.460 -0.191 0.000 1.333 40 Y HN 0.498 nan 8.280 nan 0.000 0.519 41 S N 0.506 116.204 115.700 -0.005 0.000 2.720 41 S HA 0.772 5.239 4.470 -0.004 0.000 0.278 41 S C -1.302 173.257 174.600 -0.068 0.000 1.172 41 S CA -0.694 57.474 58.200 -0.053 0.000 1.019 41 S CB 1.001 64.157 63.200 -0.073 0.000 1.049 41 S HN 0.747 nan 8.310 nan 0.000 0.483 42 A N 3.530 126.315 122.820 -0.059 0.000 2.355 42 A HA 0.850 5.167 4.320 -0.004 0.000 0.324 42 A C -0.717 176.843 177.584 -0.040 0.000 1.117 42 A CA -0.804 51.174 52.037 -0.099 0.000 0.785 42 A CB 0.837 19.792 19.000 -0.074 0.000 1.254 42 A HN 0.622 nan 8.150 nan 0.000 0.453 43 N N 0.182 118.847 118.700 -0.058 0.000 2.400 43 N HA 0.615 5.352 4.740 -0.004 0.000 0.288 43 N C -1.133 174.375 175.510 -0.002 0.000 1.024 43 N CA -0.189 52.849 53.050 -0.020 0.000 0.894 43 N CB 1.847 40.316 38.487 -0.030 0.000 1.173 43 N HN 0.339 nan 8.380 nan 0.000 0.487 44 V N 2.078 122.013 119.914 0.034 0.000 2.823 44 V HA 0.431 4.549 4.120 -0.004 0.000 0.312 44 V C -0.063 176.056 176.094 0.042 0.000 1.072 44 V CA -0.862 61.472 62.300 0.057 0.000 0.937 44 V CB 2.095 33.982 31.823 0.106 0.000 1.013 44 V HN 0.572 nan 8.190 nan 0.000 0.430 45 M N 4.467 124.089 119.600 0.038 0.000 2.180 45 M HA 0.577 5.055 4.480 -0.004 0.000 0.358 45 M C -0.992 175.330 176.300 0.037 0.000 1.233 45 M CA 0.204 55.522 55.300 0.030 0.000 1.114 45 M CB 1.099 33.713 32.600 0.023 0.000 1.594 45 M HN 0.414 nan 8.290 nan 0.000 0.467 46 V N 4.041 123.974 119.914 0.032 0.000 2.462 46 V HA 0.397 4.514 4.120 -0.004 0.000 0.288 46 V C 0.039 176.148 176.094 0.025 0.000 1.020 46 V CA -0.017 62.303 62.300 0.033 0.000 0.857 46 V CB 0.533 32.378 31.823 0.037 0.000 1.013 46 V HN 1.000 nan 8.190 nan 0.000 0.431 47 D N 2.449 122.863 120.400 0.023 0.000 2.689 47 D HA 0.093 4.730 4.640 -0.004 0.000 0.237 47 D C 1.611 177.921 176.300 0.016 0.000 1.148 47 D CA 1.434 55.445 54.000 0.018 0.000 0.656 47 D CB -1.396 39.415 40.800 0.018 0.000 1.050 47 D HN 2.556 nan 8.370 nan 0.000 0.426 48 G N -1.593 107.216 108.800 0.016 0.000 2.155 48 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.257 48 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.257 48 G C 0.265 175.172 174.900 0.013 0.000 0.983 48 G CA 0.999 46.107 45.100 0.013 0.000 0.676 48 G HN 1.307 nan 8.290 nan 0.000 0.528 49 K N 1.128 121.537 120.400 0.015 0.000 2.358 49 K HA 0.568 4.886 4.320 -0.004 0.000 0.260 49 K C -2.374 174.237 176.600 0.018 0.000 0.956 49 K CA -2.173 54.123 56.287 0.015 0.000 0.834 49 K CB 2.536 35.046 32.500 0.016 0.000 1.102 49 K HN 0.034 nan 8.250 nan 0.000 0.431 50 P HA 0.119 nan 4.420 nan 0.000 0.276 50 P C -0.749 176.562 177.300 0.019 0.000 1.230 50 P CA -0.384 62.724 63.100 0.015 0.000 0.776 50 P CB 0.926 32.630 31.700 0.008 0.000 0.888 51 V N 3.638 123.567 119.914 0.026 0.000 2.638 51 V HA 0.318 4.436 4.120 -0.004 0.000 0.306 51 V C 0.322 176.436 176.094 0.034 0.000 1.052 51 V CA -0.825 61.494 62.300 0.033 0.000 0.885 51 V CB 1.988 33.836 31.823 0.042 0.000 0.999 51 V HN 0.586 nan 8.190 nan 0.000 0.424 52 N N 3.427 122.147 118.700 0.033 0.000 2.472 52 N HA 0.342 5.079 4.740 -0.004 0.000 0.277 52 N C -1.308 174.234 175.510 0.054 0.000 1.081 52 N CA -0.390 52.681 53.050 0.034 0.000 0.973 52 N CB 1.619 40.121 38.487 0.026 0.000 1.105 52 N HN 0.551 nan 8.380 nan 0.000 0.470 53 L N 3.320 124.578 121.223 0.059 0.000 2.305 53 L HA 0.576 4.914 4.340 -0.004 0.000 0.284 53 L C -0.061 176.854 176.870 0.075 0.000 1.013 53 L CA -0.490 54.403 54.840 0.087 0.000 0.819 53 L CB 1.276 43.404 42.059 0.115 0.000 1.227 53 L HN 0.545 nan 8.230 nan 0.000 0.417 54 G N 6.313 115.186 108.800 0.121 0.000 2.335 54 G HA2 0.574 4.532 3.960 -0.004 0.000 0.314 54 G HA3 0.574 4.532 3.960 -0.004 0.000 0.314 54 G C -1.143 173.855 174.900 0.164 0.000 1.129 54 G CA -0.509 44.657 45.100 0.111 0.000 0.912 54 G HN 0.580 nan 8.290 nan 0.000 0.443 55 L N 2.058 123.283 121.223 0.004 0.000 2.305 55 L HA 0.486 4.824 4.340 -0.004 0.000 0.284 55 L C -1.053 175.813 176.870 -0.007 0.000 1.013 55 L CA -0.816 54.092 54.840 0.113 0.000 0.819 55 L CB 1.735 43.849 42.059 0.091 0.000 1.227 55 L HN 0.474 nan 8.230 nan 0.000 0.417 56 W N 2.107 123.470 121.300 0.106 0.000 2.417 56 W HA 0.359 5.016 4.660 -0.004 0.000 0.315 56 W C 0.114 176.702 176.519 0.116 0.000 1.045 56 W CA -0.393 57.008 57.345 0.094 0.000 1.221 56 W CB 1.161 30.654 29.460 0.055 0.000 1.309 56 W HN 0.315 nan 8.180 nan 0.000 0.453 57 D N 1.533 122.103 120.400 0.283 0.000 2.283 57 D HA 0.472 5.109 4.640 -0.004 0.000 0.248 57 D C -0.050 176.355 176.300 0.175 0.000 1.072 57 D CA 0.255 54.378 54.000 0.206 0.000 0.929 57 D CB 1.352 42.280 40.800 0.213 0.000 1.182 57 D HN 0.349 nan 8.370 nan 0.000 0.433 58 T N -1.327 113.292 114.554 0.109 0.000 2.896 58 T HA 0.741 5.088 4.350 -0.004 0.000 0.297 58 T C -0.638 174.056 174.700 -0.010 0.000 1.108 58 T CA -1.071 61.075 62.100 0.077 0.000 1.004 58 T CB 1.420 70.379 68.868 0.151 0.000 1.159 58 T HN 0.337 nan 8.240 nan 0.000 0.499 59 A N 0.645 123.405 122.820 -0.100 0.000 2.302 59 A HA 0.647 4.965 4.320 -0.004 0.000 0.295 59 A C 1.350 178.979 177.584 0.075 0.000 1.235 59 A CA -0.237 51.694 52.037 -0.176 0.000 0.876 59 A CB -0.195 18.350 19.000 -0.759 0.000 1.133 59 A HN 1.244 nan 8.150 nan 0.000 0.533 60 G N 1.545 110.434 108.800 0.149 0.000 2.712 60 G HA2 0.086 4.043 3.960 -0.004 0.000 0.212 60 G HA3 0.086 4.043 3.960 -0.004 0.000 0.212 60 G C 0.545 175.695 174.900 0.417 0.000 1.142 60 G CA -0.066 45.252 45.100 0.364 0.000 0.789 60 G HN 0.748 nan 8.290 nan 0.000 0.535 61 Q N 0.541 120.524 119.800 0.304 0.000 2.421 61 Q HA 0.101 4.438 4.340 -0.004 0.000 0.255 61 Q C 0.986 177.126 176.000 0.235 0.000 1.013 61 Q CA -0.052 55.910 55.803 0.265 0.000 0.895 61 Q CB 0.605 29.512 28.738 0.282 0.000 1.271 61 Q HN 0.238 nan 8.270 nan 0.000 0.460 62 E N 1.653 121.935 120.200 0.136 0.000 2.118 62 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 62 E C 1.114 177.742 176.600 0.045 0.000 0.992 62 E CA 1.722 58.160 56.400 0.063 0.000 0.804 62 E CB -0.138 29.576 29.700 0.023 0.000 0.741 62 E HN 0.779 nan 8.360 nan 0.000 0.458 63 D N -1.694 118.728 120.400 0.038 0.000 2.363 63 D HA -0.126 4.512 4.640 -0.004 0.000 0.226 63 D C 0.892 177.057 176.300 -0.226 0.000 1.020 63 D CA 0.371 54.320 54.000 -0.085 0.000 0.892 63 D CB -0.425 40.308 40.800 -0.111 0.000 0.900 63 D HN 0.573 nan 8.370 nan 0.000 0.531 64 Y N 0.455 120.779 120.300 0.039 0.000 2.468 64 Y HA 0.142 4.689 4.550 -0.004 0.000 0.268 64 Y C 1.337 177.250 175.900 0.022 0.000 1.177 64 Y CA -0.355 57.769 58.100 0.040 0.000 1.265 64 Y CB 0.502 39.005 38.460 0.072 0.000 1.103 64 Y HN -0.143 nan 8.280 nan 0.000 0.522 65 D N 0.276 120.730 120.400 0.090 0.000 2.178 65 D HA -0.129 4.508 4.640 -0.004 0.000 0.201 65 D C 1.876 178.166 176.300 -0.017 0.000 0.980 65 D CA 1.292 55.311 54.000 0.031 0.000 0.842 65 D CB 0.081 40.870 40.800 -0.019 0.000 0.948 65 D HN 0.373 nan 8.370 nan 0.000 0.472 66 R N -0.331 120.155 120.500 -0.022 0.000 2.127 66 R HA 0.152 4.489 4.340 -0.004 0.000 0.217 66 R C 2.345 178.623 176.300 -0.037 0.000 1.074 66 R CA 0.326 56.403 56.100 -0.038 0.000 0.991 66 R CB -0.044 30.235 30.300 -0.035 0.000 0.895 66 R HN 0.202 nan 8.270 nan 0.000 0.450 67 L N 0.343 121.571 121.223 0.007 0.000 2.209 67 L HA 0.018 4.356 4.340 -0.004 0.000 0.207 67 L C 2.767 179.640 176.870 0.006 0.000 1.094 67 L CA 0.722 55.584 54.840 0.037 0.000 0.790 67 L CB -0.343 41.797 42.059 0.135 0.000 0.932 67 L HN 0.123 nan 8.230 nan 0.000 0.447 68 R N 1.053 121.564 120.500 0.019 0.000 2.083 68 R HA -0.166 4.172 4.340 -0.004 0.000 0.237 68 R C -0.617 175.436 176.300 -0.411 0.000 1.137 68 R CA 1.718 57.786 56.100 -0.054 0.000 0.951 68 R CB -1.224 29.122 30.300 0.076 0.000 0.851 68 R HN 0.207 nan 8.270 nan 0.000 0.434 69 P HA -0.090 nan 4.420 nan 0.000 0.226 69 P C 0.702 177.652 177.300 -0.583 0.000 1.146 69 P CA 0.837 63.231 63.100 -1.176 0.000 0.773 69 P CB -0.008 31.195 31.700 -0.828 0.000 0.772 70 L N -0.651 120.403 121.223 -0.282 0.000 2.456 70 L HA -0.087 4.250 4.340 -0.004 0.000 0.224 70 L C 2.084 178.902 176.870 -0.088 0.000 1.148 70 L CA 1.606 56.376 54.840 -0.117 0.000 0.825 70 L CB -1.352 40.674 42.059 -0.056 0.000 0.937 70 L HN 0.055 nan 8.230 nan 0.000 0.450 71 S N -2.704 112.933 115.700 -0.105 0.000 2.527 71 S HA -0.039 4.428 4.470 -0.004 0.000 0.222 71 S C 1.783 176.451 174.600 0.112 0.000 0.985 71 S CA 0.110 58.297 58.200 -0.023 0.000 0.921 71 S CB -0.412 62.842 63.200 0.090 0.000 0.772 71 S HN 0.282 nan 8.310 nan 0.000 0.529 72 Y N 2.051 122.366 120.300 0.025 0.000 2.286 72 Y HA 0.308 4.855 4.550 -0.005 0.000 0.293 72 Y C -1.726 174.198 175.900 0.041 0.000 1.124 72 Y CA -1.935 56.245 58.100 0.134 0.000 1.178 72 Y CB -2.285 36.341 38.460 0.276 0.000 1.010 72 Y HN 0.195 nan 8.280 nan 0.000 0.536 73 P HA -0.037 nan 4.420 nan 0.000 0.263 73 P C 0.057 177.335 177.300 -0.037 0.000 1.175 73 P CA 1.161 64.298 63.100 0.063 0.000 0.761 73 P CB 0.281 31.998 31.700 0.028 0.000 0.794 74 Q N -1.456 118.330 119.800 -0.024 0.000 2.374 74 Q HA -0.168 4.170 4.340 -0.004 0.000 0.218 74 Q C -0.158 175.773 176.000 -0.115 0.000 0.691 74 Q CA 1.561 57.327 55.803 -0.063 0.000 1.340 74 Q CB -2.989 25.700 28.738 -0.082 0.000 1.498 74 Q HN 0.460 nan 8.270 nan 0.000 0.739 75 T N 1.086 115.547 114.554 -0.154 0.000 2.834 75 T HA 0.063 4.411 4.350 -0.004 0.000 0.298 75 T C 0.868 175.450 174.700 -0.196 0.000 0.966 75 T CA 0.012 61.939 62.100 -0.289 0.000 1.141 75 T CB 0.579 69.084 68.868 -0.605 0.000 0.905 75 T HN 0.089 nan 8.240 nan 0.000 0.535 76 D N 1.451 121.757 120.400 -0.157 0.000 2.271 76 D HA 0.125 4.762 4.640 -0.004 0.000 0.206 76 D C 0.533 176.791 176.300 -0.069 0.000 0.967 76 D CA 0.593 54.550 54.000 -0.072 0.000 0.867 76 D CB 0.568 41.354 40.800 -0.023 0.000 0.960 76 D HN 0.316 nan 8.370 nan 0.000 0.509 77 V N 0.173 119.994 119.914 -0.156 0.000 3.000 77 V HA 0.355 4.472 4.120 -0.004 0.000 0.300 77 V C -1.885 174.079 176.094 -0.217 0.000 1.251 77 V CA -0.821 61.425 62.300 -0.089 0.000 0.972 77 V CB 1.914 33.731 31.823 -0.009 0.000 1.065 77 V HN -0.194 nan 8.190 nan 0.000 0.431 78 F N 5.456 125.400 119.950 -0.009 0.000 2.458 78 F HA 0.684 5.209 4.527 -0.003 0.000 0.330 78 F C 0.101 175.885 175.800 -0.027 0.000 1.082 78 F CA -0.683 57.299 58.000 -0.030 0.000 0.995 78 F CB 1.865 40.824 39.000 -0.068 0.000 1.170 78 F HN 0.264 nan 8.300 nan 0.000 0.478 79 L N 4.769 126.085 121.223 0.154 0.000 2.298 79 L HA 0.486 4.824 4.340 -0.004 0.000 0.284 79 L C -0.627 176.278 176.870 0.058 0.000 1.013 79 L CA -0.489 54.382 54.840 0.052 0.000 0.824 79 L CB 1.286 43.317 42.059 -0.046 0.000 1.221 79 L HN 0.496 nan 8.230 nan 0.000 0.418 80 I N 2.632 123.239 120.570 0.061 0.000 2.304 80 I HA 0.232 4.400 4.170 -0.004 0.000 0.291 80 I C -0.254 175.894 176.117 0.052 0.000 1.018 80 I CA -0.220 61.092 61.300 0.021 0.000 1.260 80 I CB 1.274 39.334 38.000 0.099 0.000 1.390 80 I HN 0.600 nan 8.210 nan 0.000 0.475 81 C N 7.097 126.373 119.300 -0.041 0.000 2.355 81 C HA 0.694 5.151 4.460 -0.004 0.000 0.332 81 C C -0.107 174.947 174.990 0.107 0.000 1.255 81 C CA -0.542 58.462 59.018 -0.023 0.000 1.792 81 C CB 0.247 27.930 27.740 -0.094 0.000 2.300 81 C HN 0.663 nan 8.230 nan 0.000 0.515 82 F N 0.659 120.646 119.950 0.062 0.000 2.613 82 F HA 0.731 5.255 4.527 -0.004 0.000 0.314 82 F C -0.274 175.588 175.800 0.103 0.000 1.075 82 F CA -0.907 57.165 58.000 0.119 0.000 0.945 82 F CB 0.943 40.089 39.000 0.244 0.000 1.310 82 F HN 0.400 nan 8.300 nan 0.000 0.467 83 S N 2.157 117.942 115.700 0.142 0.000 2.489 83 S HA 0.351 4.818 4.470 -0.004 0.000 0.277 83 S C 0.781 175.451 174.600 0.116 0.000 1.230 83 S CA -0.684 57.529 58.200 0.022 0.000 1.053 83 S CB 0.436 63.686 63.200 0.083 0.000 0.955 83 S HN 0.813 nan 8.310 nan 0.000 0.488 84 L N 4.423 125.618 121.223 -0.047 0.000 2.450 84 L HA -0.030 4.307 4.340 -0.004 0.000 0.224 84 L C 1.503 178.414 176.870 0.068 0.000 1.149 84 L CA 0.669 55.536 54.840 0.046 0.000 0.816 84 L CB -0.324 41.721 42.059 -0.023 0.000 0.932 84 L HN 0.783 nan 8.230 nan 0.000 0.449 85 V N -5.820 114.133 119.914 0.066 0.000 3.214 85 V HA 0.242 4.360 4.120 -0.004 0.000 0.330 85 V C 0.540 176.686 176.094 0.087 0.000 1.403 85 V CA -0.253 62.084 62.300 0.061 0.000 1.143 85 V CB 0.470 32.316 31.823 0.038 0.000 1.098 85 V HN 0.176 nan 8.190 nan 0.000 0.463 86 S N 1.332 117.114 115.700 0.137 0.000 2.399 86 S HA 0.543 5.010 4.470 -0.004 0.000 0.215 86 S C -1.616 173.103 174.600 0.198 0.000 1.456 86 S CA -0.989 57.303 58.200 0.153 0.000 1.199 86 S CB 1.507 64.805 63.200 0.163 0.000 1.063 86 S HN 0.246 nan 8.310 nan 0.000 0.476 87 P HA -0.142 nan 4.420 nan 0.000 0.217 87 P C 1.405 178.822 177.300 0.194 0.000 1.148 87 P CA 1.497 64.700 63.100 0.172 0.000 0.834 87 P CB 0.145 31.912 31.700 0.110 0.000 0.783 88 A N -0.072 122.840 122.820 0.153 0.000 1.898 88 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 88 A C 2.414 180.102 177.584 0.172 0.000 1.181 88 A CA 2.159 54.275 52.037 0.132 0.000 0.620 88 A CB -1.564 17.501 19.000 0.107 0.000 0.819 88 A HN 0.349 nan 8.150 nan 0.000 0.442 89 S N -1.284 114.557 115.700 0.235 0.000 2.399 89 S HA -0.154 4.313 4.470 -0.004 0.000 0.231 89 S C 1.806 176.606 174.600 0.333 0.000 1.022 89 S CA 1.403 59.788 58.200 0.308 0.000 0.983 89 S CB -0.625 62.775 63.200 0.333 0.000 0.803 89 S HN 0.478 nan 8.310 nan 0.000 0.480 90 F N 2.952 122.939 119.950 0.061 0.000 2.113 90 F HA 0.013 4.537 4.527 -0.005 0.000 0.297 90 F C 2.591 178.284 175.800 -0.179 0.000 1.103 90 F CA 1.697 59.527 58.000 -0.283 0.000 1.248 90 F CB -0.948 37.833 39.000 -0.364 0.000 0.999 90 F HN 0.200 nan 8.300 nan 0.000 0.475 91 E N 0.108 120.246 120.200 -0.104 0.000 2.118 91 E HA -0.230 4.117 4.350 -0.004 0.000 0.195 91 E C 1.863 178.385 176.600 -0.132 0.000 0.992 91 E CA 1.277 57.571 56.400 -0.176 0.000 0.804 91 E CB -0.789 28.882 29.700 -0.048 0.000 0.741 91 E HN 0.482 nan 8.360 nan 0.000 0.458 92 N N 0.008 118.700 118.700 -0.013 0.000 2.459 92 N HA -0.044 4.693 4.740 -0.004 0.000 0.181 92 N C 1.764 177.328 175.510 0.089 0.000 1.046 92 N CA 0.607 53.668 53.050 0.018 0.000 0.904 92 N CB -0.159 38.393 38.487 0.108 0.000 0.964 92 N HN 0.187 nan 8.380 nan 0.000 0.444 93 V N 1.234 121.212 119.914 0.106 0.000 2.287 93 V HA -0.220 3.897 4.120 -0.004 0.000 0.248 93 V C 2.575 178.695 176.094 0.044 0.000 1.053 93 V CA 1.659 64.044 62.300 0.141 0.000 1.027 93 V CB -0.383 31.390 31.823 -0.084 0.000 0.646 93 V HN 0.316 nan 8.190 nan 0.000 0.447 94 R N -0.096 120.333 120.500 -0.118 0.000 2.090 94 R HA -0.054 4.283 4.340 -0.004 0.000 0.228 94 R C 2.123 178.394 176.300 -0.047 0.000 1.110 94 R CA 1.482 57.527 56.100 -0.092 0.000 0.973 94 R CB -0.274 29.910 30.300 -0.193 0.000 0.869 94 R HN 0.485 nan 8.270 nan 0.000 0.440 95 A N 0.110 122.877 122.820 -0.088 0.000 2.081 95 A HA -0.018 4.299 4.320 -0.004 0.000 0.214 95 A C 1.808 179.301 177.584 -0.151 0.000 1.158 95 A CA 0.953 52.928 52.037 -0.104 0.000 0.724 95 A CB 0.082 19.019 19.000 -0.105 0.000 0.826 95 A HN 0.347 nan 8.150 nan 0.000 0.463 96 K N -2.529 117.740 120.400 -0.218 0.000 2.524 96 K HA 0.093 4.410 4.320 -0.004 0.000 0.210 96 K C 1.556 177.936 176.600 -0.368 0.000 1.340 96 K CA 0.059 56.093 56.287 -0.422 0.000 0.880 96 K CB -0.300 31.726 32.500 -0.790 0.000 1.616 96 K HN 0.361 nan 8.250 nan 0.000 0.457 97 W N 0.390 121.699 121.300 0.016 0.000 2.378 97 W HA -0.116 4.541 4.660 -0.004 0.000 0.313 97 W C 2.211 178.724 176.519 -0.009 0.000 1.197 97 W CA 0.996 58.351 57.345 0.016 0.000 1.304 97 W CB -0.459 29.029 29.460 0.048 0.000 1.148 97 W HN 0.240 nan 8.180 nan 0.000 0.494 98 Y N 1.858 122.236 120.300 0.131 0.000 2.145 98 Y HA -0.122 4.426 4.550 -0.004 0.000 0.286 98 Y C -0.747 175.153 175.900 -0.000 0.000 1.145 98 Y CA 1.200 59.320 58.100 0.032 0.000 1.148 98 Y CB -1.912 36.546 38.460 -0.003 0.000 0.981 98 Y HN -0.213 nan 8.280 nan 0.000 0.507 99 P HA -0.186 nan 4.420 nan 0.000 0.218 99 P C 1.282 178.489 177.300 -0.156 0.000 1.148 99 P CA 2.207 65.152 63.100 -0.259 0.000 0.822 99 P CB -0.074 31.549 31.700 -0.129 0.000 0.784 100 E N -0.341 119.809 120.200 -0.084 0.000 2.016 100 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 100 E C 1.904 178.554 176.600 0.084 0.000 0.985 100 E CA 0.975 57.401 56.400 0.042 0.000 0.802 100 E CB -0.372 29.350 29.700 0.037 0.000 0.762 100 E HN -0.120 nan 8.360 nan 0.000 0.448 101 V N 1.352 121.211 119.914 -0.091 0.000 2.287 101 V HA -0.253 3.865 4.120 -0.004 0.000 0.248 101 V C 2.626 178.532 176.094 -0.312 0.000 1.053 101 V CA 2.130 64.186 62.300 -0.406 0.000 1.027 101 V CB -0.613 30.765 31.823 -0.741 0.000 0.646 101 V HN 0.216 nan 8.190 nan 0.000 0.447 102 R N -0.150 120.147 120.500 -0.339 0.000 2.092 102 R HA -0.162 4.175 4.340 -0.004 0.000 0.231 102 R C 2.245 178.425 176.300 -0.201 0.000 1.119 102 R CA 2.018 57.917 56.100 -0.334 0.000 0.970 102 R CB -0.912 28.982 30.300 -0.676 0.000 0.864 102 R HN 0.752 nan 8.270 nan 0.000 0.440 103 H N -1.042 117.903 119.070 -0.209 0.000 2.326 103 H HA -0.054 4.500 4.556 -0.004 0.000 0.301 103 H C 1.671 176.916 175.328 -0.138 0.000 1.081 103 H CA 2.179 58.135 56.048 -0.155 0.000 1.334 103 H CB -0.084 29.606 29.762 -0.119 0.000 1.385 103 H HN 0.363 nan 8.280 nan 0.000 0.504 104 H N -1.462 117.649 119.070 0.068 0.000 2.428 104 H HA 0.057 4.611 4.556 -0.004 0.000 0.296 104 H C 0.189 175.538 175.328 0.035 0.000 1.062 104 H CA 1.131 57.241 56.048 0.103 0.000 1.350 104 H CB 0.181 30.115 29.762 0.287 0.000 1.403 104 H HN 0.290 nan 8.280 nan 0.000 0.533 105 C N 2.636 121.972 119.300 0.060 0.000 3.002 105 C HA 0.175 4.632 4.460 -0.004 0.000 0.248 105 C C -1.252 173.709 174.990 -0.048 0.000 1.153 105 C CA -1.139 57.917 59.018 0.065 0.000 1.502 105 C CB 1.212 29.062 27.740 0.184 0.000 1.805 105 C HN 0.327 nan 8.230 nan 0.000 0.450 106 P HA -0.110 nan 4.420 nan 0.000 0.226 106 P C 0.728 177.714 177.300 -0.523 0.000 1.153 106 P CA 1.570 64.443 63.100 -0.378 0.000 0.777 106 P CB 0.170 31.568 31.700 -0.503 0.000 0.794 107 H N -2.316 116.774 119.070 0.033 0.000 3.170 107 H HA 0.182 4.735 4.556 -0.004 0.000 0.264 107 H C 0.233 175.605 175.328 0.073 0.000 1.113 107 H CA 0.165 56.240 56.048 0.046 0.000 1.194 107 H CB 0.077 29.858 29.762 0.032 0.000 1.553 107 H HN 0.026 nan 8.280 nan 0.000 0.538 108 T N 5.767 120.435 114.554 0.189 0.000 2.888 108 T HA 0.089 4.437 4.350 -0.004 0.000 0.301 108 T C -2.193 172.623 174.700 0.193 0.000 1.001 108 T CA -0.976 61.245 62.100 0.202 0.000 1.147 108 T CB 1.170 70.221 68.868 0.306 0.000 0.931 108 T HN 0.156 nan 8.240 nan 0.000 0.541 109 P HA 0.264 nan 4.420 nan 0.000 0.268 109 P C -0.668 176.737 177.300 0.175 0.000 1.205 109 P CA -0.081 63.099 63.100 0.133 0.000 0.771 109 P CB 0.555 32.309 31.700 0.090 0.000 0.858 110 I N 2.838 123.499 120.570 0.153 0.000 2.436 110 I HA 0.265 4.432 4.170 -0.004 0.000 0.289 110 I C -0.167 176.015 176.117 0.108 0.000 1.010 110 I CA -1.019 60.380 61.300 0.165 0.000 1.098 110 I CB 1.699 39.799 38.000 0.167 0.000 1.266 110 I HN 0.099 nan 8.210 nan 0.000 0.434 111 L N 6.460 127.737 121.223 0.091 0.000 2.325 111 L HA 0.471 4.808 4.340 -0.004 0.000 0.278 111 L C -0.616 176.304 176.870 0.084 0.000 1.023 111 L CA -0.460 54.414 54.840 0.057 0.000 0.811 111 L CB 1.579 43.631 42.059 -0.012 0.000 1.249 111 L HN 0.384 nan 8.230 nan 0.000 0.431 112 L N 4.000 125.303 121.223 0.134 0.000 2.272 112 L HA 0.654 4.991 4.340 -0.004 0.000 0.289 112 L C -0.893 176.109 176.870 0.220 0.000 1.032 112 L CA -0.121 54.863 54.840 0.241 0.000 0.810 112 L CB 1.458 43.720 42.059 0.339 0.000 1.205 112 L HN 0.304 nan 8.230 nan 0.000 0.422 113 V N 4.819 124.802 119.914 0.116 0.000 2.444 113 V HA 0.631 4.748 4.120 -0.004 0.000 0.294 113 V C 0.540 176.441 176.094 -0.321 0.000 1.022 113 V CA -0.536 61.693 62.300 -0.119 0.000 0.850 113 V CB 1.451 33.165 31.823 -0.181 0.000 0.992 113 V HN 0.891 nan 8.190 nan 0.000 0.426 114 G N 2.905 111.416 108.800 -0.482 0.000 2.339 114 G HA2 0.554 4.512 3.960 -0.004 0.000 0.287 114 G HA3 0.554 4.512 3.960 -0.004 0.000 0.287 114 G C 0.155 174.759 174.900 -0.494 0.000 1.163 114 G CA -0.044 44.521 45.100 -0.892 0.000 0.872 114 G HN 0.759 nan 8.290 nan 0.000 0.464 115 T N -0.676 113.605 114.554 -0.454 0.000 2.936 115 T HA 0.518 4.866 4.350 -0.004 0.000 0.282 115 T C 0.301 174.917 174.700 -0.139 0.000 1.003 115 T CA -0.753 61.215 62.100 -0.220 0.000 1.005 115 T CB 1.359 70.137 68.868 -0.150 0.000 1.097 115 T HN 0.675 nan 8.240 nan 0.000 0.532 116 K N -0.049 120.311 120.400 -0.067 0.000 3.167 116 K HA -0.139 4.179 4.320 -0.004 0.000 0.272 116 K C 0.640 177.214 176.600 -0.044 0.000 1.137 116 K CA 0.425 56.692 56.287 -0.034 0.000 0.800 116 K CB -1.750 30.743 32.500 -0.011 0.000 1.253 116 K HN 0.527 nan 8.250 nan 0.000 0.497 117 L N 2.172 123.361 121.223 -0.057 0.000 2.127 117 L HA -0.194 4.143 4.340 -0.004 0.000 0.211 117 L C 2.236 179.086 176.870 -0.034 0.000 1.089 117 L CA 2.595 57.407 54.840 -0.047 0.000 0.757 117 L CB -0.343 41.684 42.059 -0.053 0.000 0.899 117 L HN 0.432 nan 8.230 nan 0.000 0.434 118 D N -0.923 119.453 120.400 -0.040 0.000 2.263 118 D HA -0.257 4.380 4.640 -0.004 0.000 0.208 118 D C 1.895 178.174 176.300 -0.034 0.000 0.971 118 D CA 1.338 55.313 54.000 -0.043 0.000 0.867 118 D CB -0.333 40.429 40.800 -0.063 0.000 0.929 118 D HN 0.489 nan 8.370 nan 0.000 0.492 119 L N -0.219 120.989 121.223 -0.026 0.000 2.529 119 L HA 0.153 4.491 4.340 -0.004 0.000 0.223 119 L C 2.751 179.617 176.870 -0.007 0.000 1.113 119 L CA -0.159 54.671 54.840 -0.015 0.000 0.861 119 L CB -0.146 41.909 42.059 -0.007 0.000 1.012 119 L HN -0.070 nan 8.230 nan 0.000 0.461 120 R N 1.220 121.716 120.500 -0.007 0.000 2.096 120 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 120 R C 1.508 177.809 176.300 0.002 0.000 1.127 120 R CA 1.852 57.953 56.100 0.002 0.000 0.968 120 R CB -0.199 30.105 30.300 0.006 0.000 0.861 120 R HN 0.405 nan 8.270 nan 0.000 0.440 121 D N -0.029 120.368 120.400 -0.004 0.000 2.342 121 D HA 0.008 4.645 4.640 -0.004 0.000 0.221 121 D C -0.422 175.874 176.300 -0.006 0.000 1.101 121 D CA -0.010 53.987 54.000 -0.004 0.000 0.837 121 D CB -0.129 40.667 40.800 -0.007 0.000 0.938 121 D HN 0.367 nan 8.370 nan 0.000 0.508 122 D N -0.606 119.790 120.400 -0.007 0.000 2.343 122 D HA 0.385 5.022 4.640 -0.004 0.000 0.255 122 D C 1.817 178.115 176.300 -0.002 0.000 1.187 122 D CA 0.539 54.534 54.000 -0.007 0.000 0.875 122 D CB 1.448 42.243 40.800 -0.009 0.000 1.136 122 D HN 0.179 nan 8.370 nan 0.000 0.469 123 K N 2.691 123.089 120.400 -0.003 0.000 2.063 123 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 123 K C 1.905 178.506 176.600 0.002 0.000 1.048 123 K CA 2.475 58.761 56.287 -0.000 0.000 0.928 123 K CB -1.673 30.826 32.500 -0.001 0.000 0.713 123 K HN 0.719 nan 8.250 nan 0.000 0.442 124 D N -0.060 120.341 120.400 0.002 0.000 2.123 124 D HA -0.106 4.532 4.640 -0.004 0.000 0.200 124 D C 2.301 178.606 176.300 0.008 0.000 0.976 124 D CA 1.809 55.812 54.000 0.005 0.000 0.831 124 D CB -0.971 39.831 40.800 0.004 0.000 0.974 124 D HN 0.486 nan 8.370 nan 0.000 0.469 125 T N 0.284 114.843 114.554 0.008 0.000 2.684 125 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 125 T C 2.227 176.936 174.700 0.014 0.000 1.036 125 T CA 1.245 63.352 62.100 0.013 0.000 1.148 125 T CB -0.322 68.553 68.868 0.011 0.000 0.863 125 T HN 0.495 nan 8.240 nan 0.000 0.436 126 I N 1.566 122.142 120.570 0.011 0.000 2.179 126 I HA -0.169 3.998 4.170 -0.004 0.000 0.242 126 I C 3.239 179.363 176.117 0.012 0.000 1.088 126 I CA 1.883 63.190 61.300 0.011 0.000 1.357 126 I CB -0.645 37.360 38.000 0.008 0.000 1.051 126 I HN 0.363 nan 8.210 nan 0.000 0.409 127 E N 1.167 121.374 120.200 0.010 0.000 2.106 127 E HA -0.219 4.128 4.350 -0.004 0.000 0.192 127 E C 2.219 178.827 176.600 0.013 0.000 0.984 127 E CA 1.330 57.737 56.400 0.011 0.000 0.806 127 E CB -0.672 29.034 29.700 0.009 0.000 0.750 127 E HN 0.510 nan 8.360 nan 0.000 0.458 128 R N -0.548 119.961 120.500 0.015 0.000 2.075 128 R HA 0.121 4.459 4.340 -0.004 0.000 0.232 128 R C 2.647 178.959 176.300 0.021 0.000 1.126 128 R CA 1.237 57.347 56.100 0.018 0.000 0.963 128 R CB -0.380 29.932 30.300 0.020 0.000 0.858 128 R HN 0.369 nan 8.270 nan 0.000 0.435 129 L N 0.139 121.376 121.223 0.022 0.000 2.046 129 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 129 L C 3.189 180.072 176.870 0.022 0.000 1.077 129 L CA 1.767 56.622 54.840 0.025 0.000 0.747 129 L CB -0.625 41.450 42.059 0.026 0.000 0.896 129 L HN 0.278 nan 8.230 nan 0.000 0.432 130 R N -0.089 120.422 120.500 0.018 0.000 2.120 130 R HA -0.198 4.140 4.340 -0.004 0.000 0.234 130 R C 1.695 178.004 176.300 0.015 0.000 1.123 130 R CA 1.922 58.032 56.100 0.015 0.000 0.975 130 R CB -1.519 28.788 30.300 0.012 0.000 0.866 130 R HN 0.391 nan 8.270 nan 0.000 0.446 131 D N 0.273 120.682 120.400 0.016 0.000 2.182 131 D HA -0.081 4.557 4.640 -0.004 0.000 0.201 131 D C 0.850 177.159 176.300 0.017 0.000 0.986 131 D CA 1.758 55.767 54.000 0.015 0.000 0.847 131 D CB 0.020 40.830 40.800 0.016 0.000 0.942 131 D HN 0.435 nan 8.370 nan 0.000 0.467 132 K N -0.410 120.002 120.400 0.020 0.000 2.576 132 K HA 0.363 4.681 4.320 -0.004 0.000 0.209 132 K C 0.726 177.339 176.600 0.021 0.000 1.049 132 K CA 0.410 56.709 56.287 0.021 0.000 1.140 132 K CB -0.241 32.274 32.500 0.025 0.000 0.871 132 K HN 0.351 nan 8.250 nan 0.000 0.479 133 K N 0.257 120.668 120.400 0.018 0.000 3.069 133 K HA -0.198 4.119 4.320 -0.004 0.000 0.267 133 K C 0.096 176.709 176.600 0.021 0.000 1.082 133 K CA 1.736 58.033 56.287 0.018 0.000 0.782 133 K CB -2.807 29.702 32.500 0.016 0.000 1.230 133 K HN 0.516 nan 8.250 nan 0.000 0.488 134 L N -1.971 119.266 121.223 0.023 0.000 2.286 134 L HA 0.965 5.303 4.340 -0.004 0.000 0.265 134 L C 0.560 177.444 176.870 0.023 0.000 1.012 134 L CA -0.859 53.998 54.840 0.028 0.000 0.818 134 L CB 2.387 44.468 42.059 0.036 0.000 1.337 134 L HN 0.659 nan 8.230 nan 0.000 0.438 135 A N 0.529 123.363 122.820 0.023 0.000 2.594 135 A HA 0.798 5.115 4.320 -0.004 0.000 0.295 135 A C -2.840 174.751 177.584 0.011 0.000 1.071 135 A CA -1.232 50.814 52.037 0.015 0.000 0.685 135 A CB 1.425 20.431 19.000 0.011 0.000 1.285 135 A HN 0.361 nan 8.150 nan 0.000 0.405 136 P HA 0.250 nan 4.420 nan 0.000 0.269 136 P C -0.380 176.904 177.300 -0.026 0.000 1.217 136 P CA -0.177 62.926 63.100 0.006 0.000 0.783 136 P CB 0.254 31.961 31.700 0.011 0.000 0.898 137 I N 1.171 121.708 120.570 -0.056 0.000 2.496 137 I HA 0.098 4.266 4.170 -0.004 0.000 0.285 137 I C 1.299 177.371 176.117 -0.075 0.000 1.080 137 I CA 0.120 61.313 61.300 -0.179 0.000 1.404 137 I CB -0.064 37.694 38.000 -0.404 0.000 1.403 137 I HN 0.402 nan 8.210 nan 0.000 0.539 138 T N 2.851 117.361 114.554 -0.073 0.000 2.874 138 T HA 0.190 4.537 4.350 -0.004 0.000 0.281 138 T C 1.117 175.865 174.700 0.080 0.000 0.994 138 T CA -0.322 61.794 62.100 0.028 0.000 1.015 138 T CB 1.041 69.928 68.868 0.033 0.000 1.028 138 T HN 0.531 nan 8.240 nan 0.000 0.523 139 Y N 2.564 122.908 120.300 0.072 0.000 2.128 139 Y HA 0.017 4.564 4.550 -0.004 0.000 0.284 139 Y C -0.960 174.983 175.900 0.072 0.000 1.154 139 Y CA 1.651 59.854 58.100 0.172 0.000 1.149 139 Y CB -1.538 37.016 38.460 0.156 0.000 0.976 139 Y HN 0.526 nan 8.280 nan 0.000 0.505 140 P HA -0.208 nan 4.420 nan 0.000 0.216 140 P C 1.271 178.510 177.300 -0.102 0.000 1.153 140 P CA 2.284 65.400 63.100 0.027 0.000 0.858 140 P CB -0.111 31.633 31.700 0.072 0.000 0.789 141 Q N -1.090 118.651 119.800 -0.098 0.000 2.050 141 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 141 Q C 2.416 178.335 176.000 -0.135 0.000 0.980 141 Q CA 1.709 57.454 55.803 -0.097 0.000 0.840 141 Q CB -1.034 27.613 28.738 -0.151 0.000 0.898 141 Q HN 0.269 nan 8.270 nan 0.000 0.424 142 G N 1.017 109.583 108.800 -0.390 0.000 2.418 142 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 142 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 142 G C 1.381 175.610 174.900 -1.119 0.000 1.158 142 G CA 0.621 45.285 45.100 -0.727 0.000 0.771 142 G HN 0.237 nan 8.290 nan 0.000 0.545 143 L N 1.403 121.999 121.223 -1.045 0.000 2.046 143 L HA 0.126 4.463 4.340 -0.004 0.000 0.208 143 L C 3.072 179.751 176.870 -0.318 0.000 1.077 143 L CA 2.151 56.609 54.840 -0.635 0.000 0.747 143 L CB -0.733 41.075 42.059 -0.419 0.000 0.896 143 L HN 0.237 nan 8.230 nan 0.000 0.432 144 A N -0.930 121.751 122.820 -0.231 0.000 1.902 144 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 144 A C 2.326 179.813 177.584 -0.161 0.000 1.181 144 A CA 2.233 54.185 52.037 -0.142 0.000 0.623 144 A CB -0.709 18.238 19.000 -0.087 0.000 0.818 144 A HN 0.545 nan 8.150 nan 0.000 0.443 145 M N 0.332 119.827 119.600 -0.176 0.000 2.086 145 M HA -0.060 4.418 4.480 -0.004 0.000 0.261 145 M C 2.177 178.339 176.300 -0.229 0.000 1.067 145 M CA 1.882 57.036 55.300 -0.243 0.000 1.116 145 M CB -0.718 31.692 32.600 -0.317 0.000 1.348 145 M HN 0.376 nan 8.290 nan 0.000 0.407 146 A N 0.027 122.725 122.820 -0.203 0.000 1.908 146 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 146 A C 2.292 179.798 177.584 -0.130 0.000 1.181 146 A CA 2.119 54.081 52.037 -0.126 0.000 0.627 146 A CB -0.705 18.264 19.000 -0.053 0.000 0.818 146 A HN 0.626 nan 8.150 nan 0.000 0.445 147 R N -0.979 119.444 120.500 -0.128 0.000 2.073 147 R HA -0.093 4.245 4.340 -0.004 0.000 0.229 147 R C 2.312 178.532 176.300 -0.132 0.000 1.120 147 R CA 1.270 57.309 56.100 -0.102 0.000 0.967 147 R CB -0.287 29.966 30.300 -0.077 0.000 0.862 147 R HN 0.785 nan 8.270 nan 0.000 0.436 148 E N 1.404 121.506 120.200 -0.164 0.000 2.085 148 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 148 E C 1.717 178.143 176.600 -0.290 0.000 0.994 148 E CA 1.422 57.709 56.400 -0.188 0.000 0.801 148 E CB -0.023 29.561 29.700 -0.193 0.000 0.743 148 E HN 0.474 nan 8.360 nan 0.000 0.453 149 I N -3.550 116.762 120.570 -0.429 0.000 3.793 149 I HA 0.359 4.527 4.170 -0.004 0.000 0.315 149 I C 1.113 176.865 176.117 -0.608 0.000 1.275 149 I CA 0.494 61.260 61.300 -0.889 0.000 1.214 149 I CB 0.241 37.586 38.000 -1.093 0.000 1.018 149 I HN 0.163 nan 8.210 nan 0.000 0.439 150 G N 1.904 110.543 108.800 -0.268 0.000 2.176 150 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.252 150 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.252 150 G C 0.297 175.168 174.900 -0.049 0.000 1.024 150 G CA 0.498 45.534 45.100 -0.108 0.000 0.755 150 G HN 0.663 nan 8.290 nan 0.000 0.507 151 S N -1.064 114.597 115.700 -0.065 0.000 2.568 151 S HA 0.347 4.815 4.470 -0.004 0.000 0.282 151 S C 2.069 176.685 174.600 0.028 0.000 1.338 151 S CA 0.417 58.620 58.200 0.005 0.000 1.045 151 S CB 1.222 64.433 63.200 0.018 0.000 0.873 151 S HN 1.588 nan 8.310 nan 0.000 0.516 152 V N 1.342 121.284 119.914 0.047 0.000 2.667 152 V HA 0.352 4.469 4.120 -0.004 0.000 0.252 152 V C 0.615 176.737 176.094 0.046 0.000 1.065 152 V CA 1.273 63.600 62.300 0.044 0.000 1.083 152 V CB -1.117 30.734 31.823 0.046 0.000 0.692 152 V HN 0.778 nan 8.190 nan 0.000 0.468 153 K N -1.090 119.344 120.400 0.056 0.000 2.578 153 K HA 0.448 4.766 4.320 -0.004 0.000 0.269 153 K C -1.912 174.760 176.600 0.121 0.000 0.941 153 K CA -0.644 55.685 56.287 0.070 0.000 0.847 153 K CB 1.928 34.447 32.500 0.031 0.000 1.397 153 K HN 0.133 nan 8.250 nan 0.000 0.422 154 Y N 4.521 124.817 120.300 -0.006 0.000 2.331 154 Y HA 0.686 5.234 4.550 -0.004 0.000 0.338 154 Y C -1.600 174.302 175.900 0.003 0.000 0.992 154 Y CA -0.791 57.299 58.100 -0.017 0.000 1.121 154 Y CB 0.754 39.159 38.460 -0.092 0.000 1.184 154 Y HN 0.481 nan 8.280 nan 0.000 0.469 155 L N 5.615 126.466 121.223 -0.620 0.000 2.409 155 L HA 0.529 4.866 4.340 -0.004 0.000 0.262 155 L C -0.998 175.473 176.870 -0.665 0.000 0.992 155 L CA -0.895 53.628 54.840 -0.528 0.000 0.817 155 L CB 2.741 44.633 42.059 -0.278 0.000 1.350 155 L HN 0.563 nan 8.230 nan 0.000 0.411 156 E N 1.274 121.206 120.200 -0.447 0.000 2.227 156 E HA 0.666 5.014 4.350 -0.004 0.000 0.268 156 E C -1.165 175.319 176.600 -0.192 0.000 0.907 156 E CA -0.671 55.543 56.400 -0.310 0.000 0.786 156 E CB 2.594 32.192 29.700 -0.169 0.000 1.191 156 E HN 0.681 nan 8.360 nan 0.000 0.411 157 C N -0.415 118.785 119.300 -0.168 0.000 3.318 157 C HA 0.801 5.259 4.460 -0.004 0.000 0.322 157 C C -0.788 174.156 174.990 -0.077 0.000 1.398 157 C CA -0.881 58.072 59.018 -0.109 0.000 1.339 157 C CB 1.386 29.059 27.740 -0.111 0.000 1.668 157 C HN 0.606 nan 8.230 nan 0.000 0.462 158 S N 0.001 115.678 115.700 -0.038 0.000 2.756 158 S HA 0.631 5.098 4.470 -0.004 0.000 0.303 158 S C 0.729 175.348 174.600 0.031 0.000 1.135 158 S CA 0.323 58.513 58.200 -0.016 0.000 1.066 158 S CB 1.210 64.390 63.200 -0.032 0.000 1.008 158 S HN 1.972 nan 8.310 nan 0.000 0.482 159 A N 4.602 127.473 122.820 0.086 0.000 1.972 159 A HA -0.012 4.306 4.320 -0.004 0.000 0.219 159 A C 1.846 179.562 177.584 0.220 0.000 1.169 159 A CA 1.477 53.625 52.037 0.184 0.000 0.635 159 A CB -0.562 18.586 19.000 0.248 0.000 0.810 159 A HN 0.821 nan 8.150 nan 0.000 0.446 160 L N 0.103 121.351 121.223 0.041 0.000 2.023 160 L HA -0.070 4.268 4.340 -0.004 0.000 0.205 160 L C 2.653 179.433 176.870 -0.149 0.000 1.073 160 L CA 2.871 57.530 54.840 -0.301 0.000 0.745 160 L CB -0.792 40.943 42.059 -0.540 0.000 0.900 160 L HN 0.504 nan 8.230 nan 0.000 0.435 161 T N -4.261 110.240 114.554 -0.089 0.000 3.081 161 T HA 0.011 4.359 4.350 -0.004 0.000 0.255 161 T C 1.024 175.718 174.700 -0.010 0.000 1.113 161 T CA 0.551 62.617 62.100 -0.056 0.000 1.082 161 T CB -0.107 68.728 68.868 -0.055 0.000 0.939 161 T HN 0.573 nan 8.240 nan 0.000 0.506 162 Q N -0.521 119.290 119.800 0.020 0.000 2.362 162 Q HA -0.208 4.129 4.340 -0.004 0.000 0.220 162 Q C 0.375 176.393 176.000 0.031 0.000 0.713 162 Q CA 0.698 56.530 55.803 0.049 0.000 1.345 162 Q CB -1.551 27.223 28.738 0.059 0.000 1.570 162 Q HN 0.665 nan 8.270 nan 0.000 0.701 163 R N 0.538 121.041 120.500 0.004 0.000 2.484 163 R HA 0.173 4.510 4.340 -0.004 0.000 0.293 163 R C 1.303 177.594 176.300 -0.015 0.000 1.023 163 R CA 1.580 57.675 56.100 -0.008 0.000 1.037 163 R CB -0.083 30.203 30.300 -0.023 0.000 0.951 163 R HN 0.421 nan 8.270 nan 0.000 0.418 164 G N 3.456 112.247 108.800 -0.015 0.000 2.179 164 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.260 164 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.260 164 G C 0.417 175.296 174.900 -0.035 0.000 0.977 164 G CA 0.303 45.380 45.100 -0.039 0.000 0.641 164 G HN 0.573 nan 8.290 nan 0.000 0.533 165 L N 1.036 122.271 121.223 0.020 0.000 2.095 165 L HA 0.325 4.662 4.340 -0.004 0.000 0.204 165 L C 2.664 179.597 176.870 0.106 0.000 1.080 165 L CA 2.897 57.776 54.840 0.065 0.000 0.759 165 L CB -0.459 41.689 42.059 0.149 0.000 0.914 165 L HN 0.359 nan 8.230 nan 0.000 0.439 166 K N -1.280 119.216 120.400 0.159 0.000 2.063 166 K HA -0.182 4.135 4.320 -0.004 0.000 0.208 166 K C 1.785 178.436 176.600 0.086 0.000 1.048 166 K CA 1.953 58.366 56.287 0.212 0.000 0.928 166 K CB -0.200 32.413 32.500 0.188 0.000 0.713 166 K HN 0.346 nan 8.250 nan 0.000 0.442 167 T N 0.914 115.477 114.554 0.014 0.000 2.833 167 T HA -0.108 4.240 4.350 -0.004 0.000 0.269 167 T C 1.857 176.484 174.700 -0.122 0.000 1.054 167 T CA 1.285 63.364 62.100 -0.036 0.000 1.135 167 T CB -0.143 68.699 68.868 -0.043 0.000 0.869 167 T HN 0.024 nan 8.240 nan 0.000 0.466 168 V N 0.788 120.564 119.914 -0.231 0.000 2.287 168 V HA -0.163 3.954 4.120 -0.004 0.000 0.248 168 V C 2.070 177.813 176.094 -0.585 0.000 1.053 168 V CA 1.797 63.816 62.300 -0.468 0.000 1.027 168 V CB -0.686 30.714 31.823 -0.705 0.000 0.646 168 V HN 0.443 nan 8.190 nan 0.000 0.447 169 F N -0.069 119.706 119.950 -0.292 0.000 2.293 169 F HA -0.020 4.505 4.527 -0.003 0.000 0.297 169 F C 2.193 177.929 175.800 -0.106 0.000 1.089 169 F CA 1.002 58.830 58.000 -0.287 0.000 1.377 169 F CB -0.616 37.971 39.000 -0.688 0.000 1.051 169 F HN 0.163 nan 8.300 nan 0.000 0.511 170 D N 0.343 120.780 120.400 0.061 0.000 2.104 170 D HA -0.148 4.489 4.640 -0.004 0.000 0.194 170 D C 2.129 178.437 176.300 0.014 0.000 0.994 170 D CA 1.262 55.295 54.000 0.055 0.000 0.830 170 D CB -0.198 40.629 40.800 0.045 0.000 0.959 170 D HN 0.211 nan 8.370 nan 0.000 0.452 171 E N 0.280 120.459 120.200 -0.036 0.000 2.158 171 E HA -0.002 4.346 4.350 -0.004 0.000 0.191 171 E C 2.077 178.654 176.600 -0.037 0.000 0.982 171 E CA 0.556 56.933 56.400 -0.038 0.000 0.823 171 E CB -0.187 29.475 29.700 -0.063 0.000 0.766 171 E HN 0.196 nan 8.360 nan 0.000 0.468 172 A N 1.375 124.153 122.820 -0.070 0.000 1.908 172 A HA -0.171 4.146 4.320 -0.004 0.000 0.218 172 A C 2.295 179.891 177.584 0.020 0.000 1.181 172 A CA 1.243 53.259 52.037 -0.035 0.000 0.627 172 A CB -0.650 18.320 19.000 -0.051 0.000 0.818 172 A HN 0.175 nan 8.150 nan 0.000 0.445 173 I N -1.233 119.363 120.570 0.044 0.000 2.353 173 I HA -0.185 3.982 4.170 -0.004 0.000 0.248 173 I C 2.638 178.779 176.117 0.039 0.000 1.119 173 I CA 1.434 62.767 61.300 0.055 0.000 1.417 173 I CB -0.268 37.777 38.000 0.075 0.000 1.078 173 I HN 0.359 nan 8.210 nan 0.000 0.421 174 R N 1.434 121.953 120.500 0.030 0.000 2.120 174 R HA -0.153 4.185 4.340 -0.004 0.000 0.234 174 R C 2.298 178.613 176.300 0.026 0.000 1.123 174 R CA 1.407 57.523 56.100 0.026 0.000 0.975 174 R CB -0.171 30.142 30.300 0.021 0.000 0.866 174 R HN 0.347 nan 8.270 nan 0.000 0.446 175 A N 0.207 123.042 122.820 0.024 0.000 1.930 175 A HA -0.075 4.242 4.320 -0.004 0.000 0.217 175 A C 2.182 179.786 177.584 0.034 0.000 1.175 175 A CA 1.438 53.493 52.037 0.029 0.000 0.627 175 A CB -0.336 18.681 19.000 0.030 0.000 0.815 175 A HN 0.221 nan 8.150 nan 0.000 0.443 176 V N 0.072 120.005 119.914 0.032 0.000 2.379 176 V HA -0.052 4.065 4.120 -0.004 0.000 0.245 176 V C 1.518 177.629 176.094 0.030 0.000 1.044 176 V CA 0.944 63.263 62.300 0.032 0.000 1.036 176 V CB -0.672 31.169 31.823 0.032 0.000 0.664 176 V HN 0.421 nan 8.190 nan 0.000 0.453 177 L N 0.000 121.241 121.223 0.029 0.000 2.949 177 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 177 L CA 0.000 54.856 54.840 0.027 0.000 0.813 177 L CB 0.000 42.076 42.059 0.028 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502