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 1dhj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPASLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVSSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 I N 2.421 123.057 120.570 0.111 0.000 2.460 2 I HA 0.604 4.774 4.170 -0.000 0.000 0.298 2 I C -0.390 175.815 176.117 0.147 0.000 0.989 2 I CA -0.544 60.826 61.300 0.116 0.000 1.173 2 I CB 2.347 40.455 38.000 0.179 0.000 1.338 2 I HN 0.726 nan 8.210 nan 0.000 0.456 3 S N 5.507 121.283 115.700 0.126 0.000 2.570 3 S HA 0.676 5.146 4.470 -0.000 0.000 0.286 3 S C -0.982 173.720 174.600 0.171 0.000 1.099 3 S CA -0.569 57.750 58.200 0.198 0.000 0.913 3 S CB 2.076 65.455 63.200 0.298 0.000 1.085 3 S HN 0.197 nan 8.310 nan 0.000 0.480 4 L N 2.167 123.521 121.223 0.220 0.000 2.317 4 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 4 L C -0.532 176.479 176.870 0.236 0.000 1.024 4 L CA -0.293 54.695 54.840 0.247 0.000 0.810 4 L CB 1.272 43.500 42.059 0.282 0.000 1.240 4 L HN 0.661 nan 8.230 nan 0.000 0.427 5 I N 2.471 123.190 120.570 0.248 0.000 2.447 5 I HA 0.819 4.989 4.170 -0.000 0.000 0.287 5 I C -0.988 175.290 176.117 0.269 0.000 1.023 5 I CA -0.132 61.285 61.300 0.195 0.000 1.083 5 I CB 1.304 39.310 38.000 0.011 0.000 1.245 5 I HN 0.715 nan 8.210 nan 0.000 0.434 6 A N 5.475 128.351 122.820 0.093 0.000 2.587 6 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 6 A C -1.509 176.060 177.584 -0.025 0.000 1.087 6 A CA -0.536 51.519 52.037 0.030 0.000 0.692 6 A CB 1.740 20.496 19.000 -0.407 0.000 1.291 6 A HN 0.884 nan 8.150 nan 0.000 0.407 7 A N 0.948 123.789 122.820 0.035 0.000 2.273 7 A HA 0.687 5.007 4.320 -0.000 0.000 0.315 7 A C -1.312 176.280 177.584 0.014 0.000 1.256 7 A CA -0.252 51.776 52.037 -0.015 0.000 0.851 7 A CB 0.128 19.139 19.000 0.017 0.000 1.172 7 A HN 0.757 nan 8.150 nan 0.000 0.508 8 L N 2.158 123.338 121.223 -0.072 0.000 2.341 8 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 8 L C 0.759 177.692 176.870 0.104 0.000 1.005 8 L CA 0.184 55.049 54.840 0.043 0.000 0.818 8 L CB 1.547 43.598 42.059 -0.014 0.000 1.259 8 L HN 0.837 nan 8.230 nan 0.000 0.418 9 A N 3.097 126.041 122.820 0.207 0.000 2.275 9 A HA 0.665 4.985 4.320 -0.000 0.000 0.282 9 A C -0.047 177.637 177.584 0.168 0.000 1.275 9 A CA -0.524 51.646 52.037 0.222 0.000 0.842 9 A CB 0.242 19.438 19.000 0.326 0.000 1.280 9 A HN 0.392 nan 8.150 nan 0.000 0.508 10 V N 1.232 121.236 119.914 0.150 0.000 2.901 10 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 10 V C 0.243 176.421 176.094 0.141 0.000 1.084 10 V CA 1.334 63.710 62.300 0.127 0.000 1.184 10 V CB 0.114 32.001 31.823 0.106 0.000 0.941 10 V HN 0.970 nan 8.190 nan 0.000 0.493 11 D N 2.567 123.049 120.400 0.136 0.000 3.012 11 D HA -0.224 4.416 4.640 -0.000 0.000 0.222 11 D C 0.906 177.363 176.300 0.261 0.000 1.167 11 D CA 1.076 55.178 54.000 0.171 0.000 0.854 11 D CB -0.915 39.991 40.800 0.177 0.000 1.107 11 D HN 0.889 nan 8.370 nan 0.000 0.421 12 R N -3.000 117.640 120.500 0.233 0.000 3.953 12 R HA -0.212 4.128 4.340 -0.000 0.000 0.340 12 R C 0.108 176.553 176.300 0.242 0.000 1.195 12 R CA 0.836 57.102 56.100 0.277 0.000 0.929 12 R CB -2.164 28.348 30.300 0.353 0.000 1.402 12 R HN 0.242 nan 8.270 nan 0.000 0.540 13 V N 2.247 122.234 119.914 0.121 0.000 2.655 13 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 13 V C 1.880 177.996 176.094 0.037 0.000 1.044 13 V CA 1.213 63.443 62.300 -0.115 0.000 1.095 13 V CB 0.873 32.631 31.823 -0.108 0.000 0.952 13 V HN 0.378 nan 8.190 nan 0.000 0.485 14 I N 1.140 121.720 120.570 0.017 0.000 4.526 14 I HA 0.651 4.821 4.170 -0.000 0.000 0.330 14 I C 0.688 176.850 176.117 0.075 0.000 1.323 14 I CA 0.158 61.542 61.300 0.141 0.000 1.218 14 I CB 0.832 39.000 38.000 0.280 0.000 1.233 14 I HN 0.626 nan 8.210 nan 0.000 0.430 15 G N 1.339 110.121 108.800 -0.029 0.000 2.698 15 G HA2 0.719 4.678 3.960 -0.000 0.000 0.293 15 G HA3 0.719 4.678 3.960 -0.000 0.000 0.293 15 G C -1.503 173.333 174.900 -0.107 0.000 1.437 15 G CA -0.620 44.446 45.100 -0.057 0.000 0.852 15 G HN 0.012 nan 8.290 nan 0.000 0.499 16 M N -0.534 118.997 119.600 -0.115 0.000 2.745 16 M HA 0.356 4.836 4.480 -0.000 0.000 0.290 16 M C 0.967 177.219 176.300 -0.079 0.000 1.262 16 M CA -0.745 54.489 55.300 -0.109 0.000 0.795 16 M CB 2.532 35.040 32.600 -0.153 0.000 1.758 16 M HN 0.660 nan 8.290 nan 0.000 0.461 17 E N 0.487 120.648 120.200 -0.064 0.000 2.153 17 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 17 E C -0.026 176.542 176.600 -0.054 0.000 0.988 17 E CA 0.914 57.285 56.400 -0.048 0.000 0.811 17 E CB 0.075 29.753 29.700 -0.037 0.000 0.746 17 E HN 0.418 nan 8.360 nan 0.000 0.466 18 N N -0.272 118.383 118.700 -0.075 0.000 2.815 18 N HA 0.384 5.124 4.740 -0.000 0.000 0.315 18 N C -0.595 174.843 175.510 -0.119 0.000 1.320 18 N CA -0.481 52.522 53.050 -0.080 0.000 0.846 18 N CB 0.707 39.151 38.487 -0.072 0.000 1.344 18 N HN -0.026 nan 8.380 nan 0.000 0.593 19 A N 0.765 123.514 122.820 -0.118 0.000 2.586 19 A HA 0.069 4.389 4.320 -0.000 0.000 0.231 19 A C 0.670 178.094 177.584 -0.267 0.000 1.055 19 A CA 0.193 52.133 52.037 -0.161 0.000 0.756 19 A CB -0.233 18.692 19.000 -0.125 0.000 0.988 19 A HN 0.478 nan 8.150 nan 0.000 0.509 20 M N 2.773 122.114 119.600 -0.432 0.000 2.245 20 M HA 0.169 4.649 4.480 -0.000 0.000 0.344 20 M C -1.870 173.977 176.300 -0.754 0.000 1.170 20 M CA -1.935 52.867 55.300 -0.830 0.000 1.135 20 M CB -0.117 31.548 32.600 -1.558 0.000 1.574 20 M HN 0.396 nan 8.290 nan 0.000 0.452 21 P HA 0.193 nan 4.420 nan 0.000 0.220 21 P C -1.528 175.760 177.300 -0.020 0.000 1.806 21 P CA 0.073 63.025 63.100 -0.247 0.000 0.976 21 P CB -0.787 30.838 31.700 -0.125 0.000 1.952 22 W N -0.582 120.719 121.300 0.002 0.000 3.146 22 W HA 0.565 5.225 4.660 -0.000 0.000 0.319 22 W C -1.787 174.744 176.519 0.020 0.000 1.258 22 W CA -1.555 55.813 57.345 0.039 0.000 1.189 22 W CB 0.005 29.364 29.460 -0.168 0.000 1.412 22 W HN -0.193 nan 8.180 nan 0.000 0.567 23 N N 1.795 120.718 118.700 0.371 0.000 2.576 23 N HA 0.458 5.198 4.740 -0.000 0.000 0.269 23 N C -1.721 173.833 175.510 0.072 0.000 1.058 23 N CA -0.426 52.735 53.050 0.185 0.000 0.860 23 N CB 0.711 39.270 38.487 0.120 0.000 1.249 23 N HN 0.661 nan 8.380 nan 0.000 0.525 24 L N 5.289 126.502 121.223 -0.016 0.000 2.678 24 L HA 0.399 4.739 4.340 -0.000 0.000 0.250 24 L C -1.389 175.373 176.870 -0.179 0.000 1.455 24 L CA -1.279 53.440 54.840 -0.203 0.000 0.823 24 L CB 1.693 43.489 42.059 -0.438 0.000 1.107 24 L HN 0.304 nan 8.230 nan 0.000 0.514 25 P HA -0.224 nan 4.420 nan 0.000 0.218 25 P C 1.404 178.661 177.300 -0.071 0.000 1.146 25 P CA 1.359 64.423 63.100 -0.060 0.000 0.813 25 P CB 0.457 32.137 31.700 -0.033 0.000 0.778 26 A N 0.332 123.063 122.820 -0.149 0.000 1.968 26 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 26 A C 2.354 179.940 177.584 0.004 0.000 1.169 26 A CA 1.810 53.797 52.037 -0.083 0.000 0.638 26 A CB -1.215 17.724 19.000 -0.101 0.000 0.812 26 A HN 0.294 nan 8.150 nan 0.000 0.446 27 S N 0.316 115.925 115.700 -0.151 0.000 2.387 27 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 27 S C 1.759 176.441 174.600 0.137 0.000 1.026 27 S CA 1.078 59.326 58.200 0.080 0.000 0.972 27 S CB -0.497 62.698 63.200 -0.008 0.000 0.814 27 S HN 0.465 nan 8.310 nan 0.000 0.477 28 L N 1.293 122.542 121.223 0.045 0.000 2.083 28 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 28 L C 2.923 179.888 176.870 0.158 0.000 1.083 28 L CA 1.150 56.047 54.840 0.096 0.000 0.752 28 L CB -0.716 41.357 42.059 0.024 0.000 0.899 28 L HN 0.406 nan 8.230 nan 0.000 0.433 29 A N -0.931 121.951 122.820 0.103 0.000 1.969 29 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 29 A C 1.976 179.610 177.584 0.084 0.000 1.169 29 A CA 1.250 53.336 52.037 0.082 0.000 0.635 29 A CB -0.835 18.201 19.000 0.060 0.000 0.810 29 A HN 0.615 nan 8.150 nan 0.000 0.445 30 W N -0.412 120.802 121.300 -0.142 0.000 2.409 30 W HA -0.114 4.546 4.660 0.000 0.000 0.299 30 W C 1.789 178.180 176.519 -0.212 0.000 1.203 30 W CA 1.527 58.681 57.345 -0.319 0.000 1.298 30 W CB -0.490 28.477 29.460 -0.822 0.000 1.127 30 W HN 0.366 nan 8.180 nan 0.000 0.528 31 F N 1.919 121.838 119.950 -0.053 0.000 2.126 31 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 31 F C 2.453 178.104 175.800 -0.247 0.000 1.096 31 F CA 2.703 60.600 58.000 -0.172 0.000 1.255 31 F CB -0.755 38.230 39.000 -0.025 0.000 0.997 31 F HN -0.154 nan 8.300 nan 0.000 0.479 32 K N 0.368 120.704 120.400 -0.106 0.000 2.057 32 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 32 K C 2.529 178.936 176.600 -0.322 0.000 1.049 32 K CA 1.317 57.475 56.287 -0.214 0.000 0.931 32 K CB -0.338 32.146 32.500 -0.027 0.000 0.714 32 K HN 0.256 nan 8.250 nan 0.000 0.440 33 R N 0.482 120.804 120.500 -0.297 0.000 2.105 33 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 33 R C 1.279 177.313 176.300 -0.442 0.000 1.135 33 R CA 1.636 57.549 56.100 -0.312 0.000 0.967 33 R CB -0.116 30.017 30.300 -0.277 0.000 0.861 33 R HN 0.294 nan 8.270 nan 0.000 0.442 34 N N -0.463 117.835 118.700 -0.671 0.000 2.412 34 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 34 N C 0.949 176.013 175.510 -0.743 0.000 1.101 34 N CA 1.363 53.937 53.050 -0.794 0.000 0.881 34 N CB 0.728 38.481 38.487 -1.223 0.000 0.969 34 N HN 0.431 nan 8.380 nan 0.000 0.459 35 T N -2.460 111.673 114.554 -0.701 0.000 2.971 35 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 35 T C 0.725 175.190 174.700 -0.391 0.000 1.022 35 T CA -0.382 61.356 62.100 -0.605 0.000 0.980 35 T CB 0.127 68.497 68.868 -0.830 0.000 1.044 35 T HN -0.136 nan 8.240 nan 0.000 0.501 36 L N 3.417 124.436 121.223 -0.339 0.000 2.559 36 L HA 0.153 4.493 4.340 -0.000 0.000 0.282 36 L C 0.047 176.810 176.870 -0.178 0.000 1.232 36 L CA 1.227 55.937 54.840 -0.217 0.000 0.885 36 L CB -0.508 41.444 42.059 -0.178 0.000 1.131 36 L HN 0.338 nan 8.230 nan 0.000 0.498 37 D N 1.768 122.087 120.400 -0.135 0.000 3.041 37 D HA -0.196 4.444 4.640 -0.000 0.000 0.220 37 D C -0.282 175.949 176.300 -0.116 0.000 1.157 37 D CA 0.970 54.904 54.000 -0.110 0.000 0.876 37 D CB -0.864 39.880 40.800 -0.094 0.000 1.107 37 D HN 0.628 nan 8.370 nan 0.000 0.422 38 K N -0.321 119.994 120.400 -0.142 0.000 2.443 38 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 38 K C -2.790 173.730 176.600 -0.133 0.000 0.972 38 K CA -1.731 54.471 56.287 -0.141 0.000 0.833 38 K CB 2.633 35.025 32.500 -0.180 0.000 1.317 38 K HN -0.235 nan 8.250 nan 0.000 0.441 39 P HA 0.107 nan 4.420 nan 0.000 0.284 39 P C -0.993 176.224 177.300 -0.138 0.000 1.253 39 P CA -0.622 62.409 63.100 -0.114 0.000 0.800 39 P CB 0.895 32.539 31.700 -0.094 0.000 0.961 40 V N 1.348 121.180 119.914 -0.135 0.000 2.540 40 V HA 0.601 4.721 4.120 -0.000 0.000 0.302 40 V C -0.417 175.590 176.094 -0.146 0.000 1.035 40 V CA -0.770 61.448 62.300 -0.136 0.000 0.873 40 V CB 1.506 33.271 31.823 -0.097 0.000 0.992 40 V HN 0.296 nan 8.190 nan 0.000 0.428 41 I N 6.731 127.192 120.570 -0.181 0.000 2.377 41 I HA 0.673 4.843 4.170 -0.000 0.000 0.293 41 I C 0.109 176.118 176.117 -0.180 0.000 0.987 41 I CA -0.468 60.708 61.300 -0.207 0.000 1.185 41 I CB 1.748 39.554 38.000 -0.323 0.000 1.341 41 I HN 0.861 nan 8.210 nan 0.000 0.455 42 M N 4.095 123.611 119.600 -0.139 0.000 2.618 42 M HA 0.764 5.244 4.480 -0.000 0.000 0.281 42 M C -0.427 175.835 176.300 -0.062 0.000 1.267 42 M CA -0.747 54.497 55.300 -0.094 0.000 0.845 42 M CB 1.847 34.431 32.600 -0.026 0.000 1.732 42 M HN 0.451 nan 8.290 nan 0.000 0.461 43 G N 0.245 109.036 108.800 -0.015 0.000 2.557 43 G HA2 0.393 4.353 3.960 -0.000 0.000 0.292 43 G HA3 0.393 4.353 3.960 -0.000 0.000 0.292 43 G C 0.152 175.097 174.900 0.074 0.000 1.237 43 G CA -0.653 44.474 45.100 0.045 0.000 0.978 43 G HN 0.965 nan 8.290 nan 0.000 0.498 44 R N -1.311 119.240 120.500 0.084 0.000 2.096 44 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 44 R C 2.077 178.369 176.300 -0.014 0.000 1.127 44 R CA 1.369 57.505 56.100 0.060 0.000 0.968 44 R CB -0.283 29.989 30.300 -0.047 0.000 0.861 44 R HN 0.737 nan 8.270 nan 0.000 0.440 45 H N -1.206 117.951 119.070 0.145 0.000 2.428 45 H HA -0.021 4.535 4.556 -0.000 0.000 0.296 45 H C 1.803 177.179 175.328 0.080 0.000 1.062 45 H CA 1.647 57.756 56.048 0.101 0.000 1.350 45 H CB 0.040 29.840 29.762 0.064 0.000 1.403 45 H HN 0.223 nan 8.280 nan 0.000 0.533 46 T N 1.346 115.997 114.554 0.160 0.000 2.904 46 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 46 T C 1.729 176.502 174.700 0.121 0.000 1.059 46 T CA 0.734 62.894 62.100 0.100 0.000 1.137 46 T CB -0.254 68.652 68.868 0.063 0.000 0.879 46 T HN 0.577 nan 8.240 nan 0.000 0.467 47 W N 2.194 123.465 121.300 -0.047 0.000 2.381 47 W HA -0.124 4.536 4.660 -0.000 0.000 0.301 47 W C 1.664 178.165 176.519 -0.030 0.000 1.205 47 W CA 1.020 58.327 57.345 -0.064 0.000 1.285 47 W CB -0.113 29.284 29.460 -0.105 0.000 1.133 47 W HN 0.359 nan 8.180 nan 0.000 0.521 48 E N 0.568 120.695 120.200 -0.123 0.000 2.077 48 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 48 E C 2.300 178.763 176.600 -0.229 0.000 0.989 48 E CA 1.924 58.165 56.400 -0.265 0.000 0.800 48 E CB -0.458 29.204 29.700 -0.063 0.000 0.746 48 E HN 0.125 nan 8.360 nan 0.000 0.452 49 S N 0.827 116.457 115.700 -0.117 0.000 2.382 49 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 49 S C 2.028 176.540 174.600 -0.147 0.000 1.027 49 S CA 0.803 58.943 58.200 -0.100 0.000 0.991 49 S CB -0.147 63.023 63.200 -0.051 0.000 0.823 49 S HN 0.213 nan 8.310 nan 0.000 0.469 50 I N 0.535 120.996 120.570 -0.182 0.000 2.315 50 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 50 I C 2.298 178.261 176.117 -0.256 0.000 1.117 50 I CA 0.977 62.167 61.300 -0.184 0.000 1.404 50 I CB -0.601 37.333 38.000 -0.111 0.000 1.071 50 I HN 0.506 nan 8.210 nan 0.000 0.419 51 G N 1.333 109.874 108.800 -0.433 0.000 2.336 51 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.233 51 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.233 51 G C 0.447 175.062 174.900 -0.475 0.000 1.053 51 G CA 0.386 45.241 45.100 -0.409 0.000 0.625 51 G HN 0.537 nan 8.290 nan 0.000 0.511 52 R N -0.907 119.333 120.500 -0.434 0.000 2.733 52 R HA 0.651 4.991 4.340 -0.000 0.000 0.272 52 R C -3.425 172.874 176.300 -0.000 0.000 1.029 52 R CA -1.781 54.181 56.100 -0.231 0.000 0.888 52 R CB 0.184 30.445 30.300 -0.066 0.000 1.251 52 R HN 0.094 nan 8.270 nan 0.000 0.464 53 P HA 0.089 nan 4.420 nan 0.000 0.269 53 P C -0.579 176.816 177.300 0.158 0.000 1.209 53 P CA -0.235 63.071 63.100 0.344 0.000 0.776 53 P CB 0.455 32.283 31.700 0.214 0.000 0.876 54 L N 4.941 126.246 121.223 0.137 0.000 2.360 54 L HA 0.251 4.590 4.340 -0.000 0.000 0.276 54 L C -1.682 175.216 176.870 0.046 0.000 1.121 54 L CA -1.820 53.075 54.840 0.092 0.000 0.845 54 L CB 0.303 42.432 42.059 0.116 0.000 1.143 54 L HN 0.248 nan 8.230 nan 0.000 0.452 55 P HA 0.071 nan 4.420 nan 0.000 0.271 55 P C 0.629 177.921 177.300 -0.014 0.000 1.218 55 P CA 0.186 63.292 63.100 0.009 0.000 0.780 55 P CB 1.014 32.718 31.700 0.006 0.000 0.901 56 G N 1.405 110.192 108.800 -0.023 0.000 2.153 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 56 G C 0.130 174.994 174.900 -0.061 0.000 0.994 56 G CA 0.064 45.139 45.100 -0.042 0.000 0.698 56 G HN 0.688 nan 8.290 nan 0.000 0.521 57 R N -0.908 119.558 120.500 -0.056 0.000 2.740 57 R HA 0.552 4.892 4.340 -0.000 0.000 0.273 57 R C -0.262 175.997 176.300 -0.068 0.000 0.998 57 R CA -0.929 55.125 56.100 -0.076 0.000 0.900 57 R CB 1.443 31.691 30.300 -0.086 0.000 1.223 57 R HN 0.147 nan 8.270 nan 0.000 0.466 58 K N 1.943 122.294 120.400 -0.082 0.000 2.285 58 K HA 0.204 4.524 4.320 -0.000 0.000 0.286 58 K C -0.810 175.723 176.600 -0.111 0.000 1.072 58 K CA -0.195 56.039 56.287 -0.087 0.000 0.913 58 K CB 0.541 32.990 32.500 -0.084 0.000 1.067 58 K HN 0.484 nan 8.250 nan 0.000 0.479 59 N N 5.551 124.172 118.700 -0.131 0.000 2.419 59 N HA 0.237 4.977 4.740 -0.000 0.000 0.264 59 N C -0.788 174.554 175.510 -0.281 0.000 1.031 59 N CA -0.294 52.649 53.050 -0.178 0.000 0.951 59 N CB 1.085 39.473 38.487 -0.165 0.000 1.101 59 N HN 0.445 nan 8.380 nan 0.000 0.488 60 I N 3.452 123.862 120.570 -0.267 0.000 2.436 60 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 60 I C -0.701 175.197 176.117 -0.365 0.000 1.010 60 I CA -0.846 60.270 61.300 -0.307 0.000 1.098 60 I CB 1.611 39.501 38.000 -0.184 0.000 1.266 60 I HN 0.229 nan 8.210 nan 0.000 0.434 61 I N 7.020 127.264 120.570 -0.544 0.000 2.339 61 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 61 I C -0.363 175.625 176.117 -0.215 0.000 0.994 61 I CA -1.123 59.858 61.300 -0.531 0.000 1.191 61 I CB 1.176 38.494 38.000 -1.137 0.000 1.343 61 I HN 0.326 nan 8.210 nan 0.000 0.458 62 L N 6.363 127.543 121.223 -0.071 0.000 2.255 62 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 62 L C -0.025 176.901 176.870 0.093 0.000 1.046 62 L CA 0.698 55.568 54.840 0.050 0.000 0.816 62 L CB 0.632 42.753 42.059 0.103 0.000 1.197 62 L HN 0.694 nan 8.230 nan 0.000 0.427 63 S N 2.301 118.086 115.700 0.142 0.000 2.550 63 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 63 S C 0.373 175.044 174.600 0.118 0.000 1.145 63 S CA -0.284 58.010 58.200 0.157 0.000 0.852 63 S CB 1.847 65.195 63.200 0.247 0.000 1.119 63 S HN 0.565 nan 8.310 nan 0.000 0.465 64 S N 1.128 116.880 115.700 0.086 0.000 2.501 64 S HA 0.202 4.672 4.470 -0.000 0.000 0.220 64 S C 0.271 174.886 174.600 0.025 0.000 0.997 64 S CA 0.408 58.640 58.200 0.053 0.000 0.919 64 S CB -0.003 63.226 63.200 0.047 0.000 0.778 64 S HN 0.627 nan 8.310 nan 0.000 0.523 65 Q N 1.119 120.929 119.800 0.016 0.000 2.195 65 Q HA 0.450 4.789 4.340 -0.000 0.000 0.250 65 Q C -2.567 173.359 176.000 -0.123 0.000 0.988 65 Q CA -1.959 53.818 55.803 -0.043 0.000 0.911 65 Q CB 0.023 28.735 28.738 -0.044 0.000 1.258 65 Q HN 0.028 nan 8.270 nan 0.000 0.475 66 P HA 0.171 nan 4.420 nan 0.000 0.274 66 P C -0.483 176.390 177.300 -0.712 0.000 1.231 66 P CA -0.335 62.568 63.100 -0.329 0.000 0.790 66 P CB 0.462 32.020 31.700 -0.237 0.000 0.951 67 G N -0.121 108.016 108.800 -1.105 0.000 2.467 67 G HA2 0.379 4.339 3.960 -0.000 0.000 0.257 67 G HA3 0.379 4.339 3.960 -0.000 0.000 0.257 67 G C 0.658 174.892 174.900 -1.111 0.000 1.227 67 G CA -0.192 43.535 45.100 -2.289 0.000 0.835 67 G HN 0.564 nan 8.290 nan 0.000 0.556 68 T N -2.160 111.899 114.554 -0.824 0.000 3.040 68 T HA 0.226 4.575 4.350 -0.000 0.000 0.266 68 T C 0.028 174.812 174.700 0.140 0.000 1.005 68 T CA -0.114 61.880 62.100 -0.177 0.000 0.906 68 T CB 0.463 69.300 68.868 -0.053 0.000 1.082 68 T HN 0.406 nan 8.240 nan 0.000 0.531 69 D N 0.579 121.193 120.400 0.357 0.000 2.788 69 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 69 D C -0.507 176.009 176.300 0.359 0.000 1.236 69 D CA -0.307 53.936 54.000 0.404 0.000 0.898 69 D CB 2.140 43.281 40.800 0.568 0.000 1.401 69 D HN -0.123 nan 8.370 nan 0.000 0.549 70 D N 2.269 122.790 120.400 0.202 0.000 2.371 70 D HA -0.011 4.629 4.640 -0.000 0.000 0.221 70 D C 1.486 177.849 176.300 0.104 0.000 0.986 70 D CA 0.384 54.469 54.000 0.142 0.000 0.899 70 D CB 0.409 41.260 40.800 0.085 0.000 0.902 70 D HN 0.382 nan 8.370 nan 0.000 0.530 71 R N 0.185 120.748 120.500 0.106 0.000 2.276 71 R HA 0.042 4.382 4.340 -0.000 0.000 0.203 71 R C 0.958 177.236 176.300 -0.037 0.000 1.017 71 R CA 0.215 56.347 56.100 0.055 0.000 1.010 71 R CB 0.440 30.802 30.300 0.103 0.000 0.900 71 R HN 0.109 nan 8.270 nan 0.000 0.469 72 V N -3.840 115.999 119.914 -0.124 0.000 3.155 72 V HA 0.511 4.630 4.120 -0.000 0.000 0.313 72 V C -0.261 175.637 176.094 -0.328 0.000 1.162 72 V CA -0.976 61.119 62.300 -0.341 0.000 1.048 72 V CB 2.139 33.505 31.823 -0.761 0.000 1.092 72 V HN -0.226 nan 8.190 nan 0.000 0.447 73 T N 1.763 116.082 114.554 -0.392 0.000 2.767 73 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 73 T C -1.051 173.406 174.700 -0.405 0.000 0.973 73 T CA 0.295 62.249 62.100 -0.243 0.000 0.996 73 T CB 0.485 69.257 68.868 -0.160 0.000 0.927 73 T HN 0.660 nan 8.240 nan 0.000 0.456 74 W N 3.345 124.562 121.300 -0.139 0.000 2.417 74 W HA 0.591 5.251 4.660 -0.000 0.000 0.317 74 W C -0.086 176.384 176.519 -0.081 0.000 1.121 74 W CA -0.634 56.630 57.345 -0.134 0.000 1.208 74 W CB 0.943 30.327 29.460 -0.127 0.000 1.253 74 W HN 0.514 nan 8.180 nan 0.000 0.533 75 V N -0.066 119.931 119.914 0.137 0.000 3.078 75 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 75 V C -0.061 176.092 176.094 0.099 0.000 1.138 75 V CA -1.421 60.932 62.300 0.089 0.000 1.007 75 V CB 2.482 34.332 31.823 0.045 0.000 1.045 75 V HN 0.652 nan 8.190 nan 0.000 0.432 76 K N 1.014 121.458 120.400 0.073 0.000 2.402 76 K HA 0.385 4.705 4.320 -0.000 0.000 0.204 76 K C 0.267 176.894 176.600 0.046 0.000 1.056 76 K CA 0.692 57.016 56.287 0.062 0.000 1.069 76 K CB 1.013 33.541 32.500 0.045 0.000 0.888 76 K HN 1.004 nan 8.250 nan 0.000 0.546 77 S N -1.941 113.785 115.700 0.043 0.000 2.588 77 S HA 0.225 4.695 4.470 -0.000 0.000 0.269 77 S C 0.920 175.536 174.600 0.026 0.000 1.157 77 S CA -0.870 57.343 58.200 0.022 0.000 0.824 77 S CB 1.588 64.791 63.200 0.006 0.000 1.126 77 S HN -0.215 nan 8.310 nan 0.000 0.464 78 V N 1.348 121.242 119.914 -0.033 0.000 2.332 78 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 78 V C 2.108 178.196 176.094 -0.010 0.000 1.055 78 V CA 2.457 64.702 62.300 -0.092 0.000 1.038 78 V CB -0.889 30.735 31.823 -0.332 0.000 0.651 78 V HN 0.917 nan 8.190 nan 0.000 0.450 79 D N -0.346 120.040 120.400 -0.022 0.000 2.117 79 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 79 D C 2.237 178.556 176.300 0.030 0.000 0.987 79 D CA 1.278 55.280 54.000 0.004 0.000 0.829 79 D CB -0.157 40.639 40.800 -0.006 0.000 0.961 79 D HN 0.551 nan 8.370 nan 0.000 0.460 80 E N 0.371 120.590 120.200 0.032 0.000 2.072 80 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 80 E C 2.093 178.722 176.600 0.049 0.000 0.985 80 E CA 0.854 57.275 56.400 0.036 0.000 0.801 80 E CB 0.006 29.727 29.700 0.036 0.000 0.750 80 E HN 0.180 nan 8.360 nan 0.000 0.452 81 A N 1.180 124.049 122.820 0.082 0.000 1.877 81 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 81 A C 2.154 179.799 177.584 0.101 0.000 1.186 81 A CA 1.166 53.263 52.037 0.100 0.000 0.620 81 A CB -0.628 18.505 19.000 0.222 0.000 0.822 81 A HN 0.155 nan 8.150 nan 0.000 0.443 82 I N -0.218 120.436 120.570 0.140 0.000 2.163 82 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 82 I C 2.962 179.113 176.117 0.057 0.000 1.085 82 I CA 1.157 62.526 61.300 0.116 0.000 1.347 82 I CB -0.384 37.693 38.000 0.127 0.000 1.044 82 I HN 0.366 nan 8.210 nan 0.000 0.408 83 A N 0.743 123.590 122.820 0.045 0.000 1.933 83 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 83 A C 2.482 180.074 177.584 0.013 0.000 1.175 83 A CA 1.636 53.688 52.037 0.025 0.000 0.628 83 A CB -0.753 18.260 19.000 0.021 0.000 0.814 83 A HN 0.440 nan 8.150 nan 0.000 0.444 84 A N -1.370 121.457 122.820 0.011 0.000 2.178 84 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 84 A C 2.006 179.580 177.584 -0.018 0.000 1.157 84 A CA 1.462 53.495 52.037 -0.007 0.000 0.689 84 A CB -1.071 17.920 19.000 -0.016 0.000 0.787 84 A HN 0.604 nan 8.150 nan 0.000 0.465 85 C N -1.866 117.428 119.300 -0.011 0.000 2.495 85 C HA 0.436 4.896 4.460 -0.000 0.000 0.275 85 C C 1.909 176.888 174.990 -0.018 0.000 1.392 85 C CA 0.259 59.264 59.018 -0.022 0.000 1.766 85 C CB -1.501 26.229 27.740 -0.016 0.000 1.933 85 C HN 1.063 nan 8.230 nan 0.000 0.519 86 G N 0.740 109.536 108.800 -0.008 0.000 2.553 86 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 86 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 86 G C -1.099 173.798 174.900 -0.004 0.000 1.277 86 G CA 0.081 45.177 45.100 -0.008 0.000 0.910 86 G HN 0.370 nan 8.290 nan 0.000 0.576 87 D N 1.048 121.444 120.400 -0.007 0.000 2.493 87 D HA 0.510 5.150 4.640 -0.000 0.000 0.235 87 D C 0.443 176.738 176.300 -0.009 0.000 1.117 87 D CA 0.581 54.578 54.000 -0.005 0.000 0.930 87 D CB 1.100 41.898 40.800 -0.004 0.000 1.010 87 D HN 1.018 nan 8.370 nan 0.000 0.514 88 V N 0.417 120.324 119.914 -0.010 0.000 3.040 88 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 88 V C -1.788 174.300 176.094 -0.010 0.000 1.115 88 V CA -1.535 60.755 62.300 -0.017 0.000 0.998 88 V CB 1.676 33.482 31.823 -0.028 0.000 1.042 88 V HN 0.049 nan 8.190 nan 0.000 0.433 89 P HA 0.139 nan 4.420 nan 0.000 0.220 89 P C 0.087 177.387 177.300 0.001 0.000 1.152 89 P CA 0.955 64.053 63.100 -0.004 0.000 0.812 89 P CB 0.406 32.102 31.700 -0.007 0.000 0.792 90 E N -0.425 119.767 120.200 -0.014 0.000 2.321 90 E HA 0.436 4.786 4.350 -0.000 0.000 0.281 90 E C -1.439 175.139 176.600 -0.038 0.000 0.910 90 E CA -0.636 55.759 56.400 -0.008 0.000 0.770 90 E CB 1.587 31.285 29.700 -0.003 0.000 1.225 90 E HN -0.131 nan 8.360 nan 0.000 0.417 91 I N 4.058 124.611 120.570 -0.028 0.000 2.404 91 I HA 0.344 4.513 4.170 -0.000 0.000 0.293 91 I C -0.333 175.732 176.117 -0.087 0.000 0.992 91 I CA -0.903 60.359 61.300 -0.064 0.000 1.149 91 I CB 1.485 39.459 38.000 -0.043 0.000 1.315 91 I HN 0.411 nan 8.210 nan 0.000 0.446 92 M N 6.362 125.877 119.600 -0.141 0.000 2.268 92 M HA 0.431 4.911 4.480 -0.000 0.000 0.344 92 M C -0.658 175.541 176.300 -0.169 0.000 1.106 92 M CA -0.808 54.398 55.300 -0.156 0.000 1.010 92 M CB 1.540 33.997 32.600 -0.239 0.000 1.649 92 M HN 0.145 nan 8.290 nan 0.000 0.443 93 V N 5.455 125.295 119.914 -0.124 0.000 2.384 93 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 93 V C 0.938 177.053 176.094 0.034 0.000 1.020 93 V CA -0.428 61.763 62.300 -0.182 0.000 0.850 93 V CB 1.515 33.171 31.823 -0.278 0.000 0.987 93 V HN 0.888 nan 8.190 nan 0.000 0.436 94 I N 1.970 122.538 120.570 -0.004 0.000 3.976 94 I HA 0.759 4.928 4.170 -0.000 0.000 0.337 94 I C 0.721 176.840 176.117 0.003 0.000 1.359 94 I CA 0.281 61.667 61.300 0.144 0.000 1.098 94 I CB 0.095 38.248 38.000 0.254 0.000 1.027 94 I HN 0.768 nan 8.210 nan 0.000 0.394 95 G N 0.486 109.008 108.800 -0.464 0.000 2.498 95 G HA2 0.116 4.076 3.960 -0.000 0.000 0.651 95 G HA3 0.116 4.076 3.960 -0.000 0.000 0.651 95 G C -0.131 174.546 174.900 -0.372 0.000 1.284 95 G CA -0.600 43.977 45.100 -0.872 0.000 0.950 95 G HN 0.579 nan 8.290 nan 0.000 0.511 96 G N -1.003 107.659 108.800 -0.230 0.000 2.582 96 G HA2 0.609 4.569 3.960 -0.000 0.000 0.232 96 G HA3 0.609 4.569 3.960 -0.000 0.000 0.232 96 G C 1.662 176.448 174.900 -0.190 0.000 1.458 96 G CA 1.000 45.989 45.100 -0.185 0.000 1.062 96 G HN 1.936 nan 8.290 nan 0.000 0.566 97 G N -0.198 108.662 108.800 0.099 0.000 2.553 97 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 97 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 97 G C 1.876 176.857 174.900 0.136 0.000 1.195 97 G CA 0.981 46.208 45.100 0.212 0.000 0.779 97 G HN 0.384 nan 8.290 nan 0.000 0.577 98 R N -0.086 120.464 120.500 0.083 0.000 2.096 98 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 98 R C 2.729 179.081 176.300 0.087 0.000 1.127 98 R CA 0.980 57.127 56.100 0.078 0.000 0.968 98 R CB -1.076 29.265 30.300 0.069 0.000 0.861 98 R HN 0.373 nan 8.270 nan 0.000 0.440 99 V N 0.363 120.306 119.914 0.049 0.000 2.427 99 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 99 V C 1.917 178.123 176.094 0.186 0.000 1.051 99 V CA 1.487 63.853 62.300 0.110 0.000 1.048 99 V CB -0.587 31.218 31.823 -0.029 0.000 0.666 99 V HN 0.171 nan 8.190 nan 0.000 0.456 100 Y N 0.885 121.269 120.300 0.140 0.000 2.242 100 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 100 Y C 2.491 178.415 175.900 0.039 0.000 1.137 100 Y CA 1.153 59.297 58.100 0.074 0.000 1.181 100 Y CB -0.563 37.832 38.460 -0.107 0.000 0.989 100 Y HN 0.379 nan 8.280 nan 0.000 0.527 101 E N -0.091 120.214 120.200 0.175 0.000 2.077 101 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 101 E C 1.989 178.644 176.600 0.092 0.000 0.989 101 E CA 1.492 57.948 56.400 0.094 0.000 0.800 101 E CB -0.274 29.465 29.700 0.065 0.000 0.746 101 E HN 0.611 nan 8.360 nan 0.000 0.452 102 Q N -0.529 119.326 119.800 0.092 0.000 2.230 102 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 102 Q C 1.470 177.407 176.000 -0.104 0.000 0.963 102 Q CA 0.890 56.673 55.803 -0.034 0.000 0.866 102 Q CB 0.070 28.736 28.738 -0.121 0.000 0.931 102 Q HN 0.288 nan 8.270 nan 0.000 0.452 103 F N -0.573 119.421 119.950 0.074 0.000 2.714 103 F HA 0.024 4.551 4.527 -0.000 0.000 0.294 103 F C 1.710 177.582 175.800 0.119 0.000 1.120 103 F CA -0.161 57.895 58.000 0.093 0.000 1.398 103 F CB 0.081 39.143 39.000 0.104 0.000 1.120 103 F HN 0.030 nan 8.300 nan 0.000 0.589 104 L N 2.093 123.480 121.223 0.273 0.000 2.013 104 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 104 L C -0.688 176.328 176.870 0.243 0.000 1.073 104 L CA 2.314 57.294 54.840 0.233 0.000 0.753 104 L CB -1.702 40.435 42.059 0.131 0.000 0.890 104 L HN -0.086 nan 8.230 nan 0.000 0.432 105 P HA -0.163 nan 4.420 nan 0.000 0.220 105 P C 0.849 178.225 177.300 0.126 0.000 1.148 105 P CA 1.601 64.778 63.100 0.129 0.000 0.803 105 P CB -0.113 31.631 31.700 0.073 0.000 0.782 106 K N -1.145 119.345 120.400 0.151 0.000 2.404 106 K HA 0.318 4.638 4.320 -0.000 0.000 0.194 106 K C 0.809 177.528 176.600 0.199 0.000 1.023 106 K CA -0.179 56.198 56.287 0.150 0.000 1.094 106 K CB 0.295 32.892 32.500 0.161 0.000 0.841 106 K HN 0.037 nan 8.250 nan 0.000 0.523 107 A N 1.192 124.170 122.820 0.264 0.000 2.327 107 A HA 0.153 4.472 4.320 -0.000 0.000 0.283 107 A C 0.567 178.349 177.584 0.331 0.000 1.127 107 A CA -0.379 51.843 52.037 0.308 0.000 0.810 107 A CB 0.644 19.857 19.000 0.356 0.000 1.066 107 A HN 0.018 nan 8.150 nan 0.000 0.492 108 Q N 0.252 120.215 119.800 0.270 0.000 2.350 108 Q HA 0.224 4.563 4.340 -0.000 0.000 0.225 108 Q C 0.101 176.309 176.000 0.346 0.000 0.878 108 Q CA 0.847 56.777 55.803 0.212 0.000 0.935 108 Q CB 0.529 29.335 28.738 0.114 0.000 1.099 108 Q HN 0.753 nan 8.270 nan 0.000 0.527 109 K N -0.071 120.544 120.400 0.358 0.000 2.532 109 K HA 0.597 4.917 4.320 -0.000 0.000 0.265 109 K C -1.635 175.019 176.600 0.090 0.000 0.948 109 K CA -0.446 55.988 56.287 0.246 0.000 0.842 109 K CB 1.536 34.089 32.500 0.088 0.000 1.392 109 K HN -0.084 nan 8.250 nan 0.000 0.436 110 L N 3.104 124.249 121.223 -0.131 0.000 2.408 110 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 110 L C -1.452 175.266 176.870 -0.254 0.000 0.986 110 L CA -0.998 53.712 54.840 -0.216 0.000 0.820 110 L CB 1.629 43.363 42.059 -0.541 0.000 1.303 110 L HN 0.587 nan 8.230 nan 0.000 0.411 111 Y N 3.664 123.917 120.300 -0.078 0.000 2.356 111 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 111 Y C -0.293 175.663 175.900 0.093 0.000 0.958 111 Y CA -0.470 57.680 58.100 0.082 0.000 1.196 111 Y CB 1.442 39.851 38.460 -0.085 0.000 1.137 111 Y HN 0.300 nan 8.280 nan 0.000 0.485 112 L N 3.040 124.370 121.223 0.177 0.000 2.365 112 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 112 L C -0.341 176.415 176.870 -0.190 0.000 1.000 112 L CA -0.748 53.987 54.840 -0.176 0.000 0.819 112 L CB 2.350 44.056 42.059 -0.590 0.000 1.284 112 L HN 0.476 nan 8.230 nan 0.000 0.418 113 T N 1.509 115.961 114.554 -0.169 0.000 2.770 113 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 113 T C -0.394 174.120 174.700 -0.309 0.000 0.997 113 T CA -0.464 61.544 62.100 -0.153 0.000 0.949 113 T CB -0.047 68.834 68.868 0.021 0.000 0.941 113 T HN 0.287 nan 8.240 nan 0.000 0.457 114 H N 3.507 122.521 119.070 -0.094 0.000 2.527 114 H HA 0.450 5.006 4.556 -0.000 0.000 0.321 114 H C -0.129 175.134 175.328 -0.109 0.000 1.087 114 H CA -0.346 55.653 56.048 -0.080 0.000 1.337 114 H CB 1.133 30.873 29.762 -0.036 0.000 1.440 114 H HN 0.466 nan 8.280 nan 0.000 0.490 115 I N 1.960 122.514 120.570 -0.026 0.000 2.474 115 I HA 0.000 4.170 4.170 -0.000 0.000 0.294 115 I C 0.389 176.519 176.117 0.021 0.000 1.005 115 I CA -0.686 60.548 61.300 -0.109 0.000 1.113 115 I CB 1.851 39.554 38.000 -0.495 0.000 1.289 115 I HN 0.444 nan 8.210 nan 0.000 0.436 116 D N 5.829 126.283 120.400 0.090 0.000 2.608 116 D HA 0.404 5.044 4.640 -0.000 0.000 0.224 116 D C -0.597 175.839 176.300 0.226 0.000 1.123 116 D CA 0.146 54.237 54.000 0.152 0.000 1.030 116 D CB 0.160 41.062 40.800 0.170 0.000 1.093 116 D HN 0.548 nan 8.370 nan 0.000 0.497 117 A N 2.844 125.771 122.820 0.179 0.000 2.343 117 A HA 0.426 4.746 4.320 -0.000 0.000 0.308 117 A C -0.130 177.557 177.584 0.173 0.000 1.092 117 A CA -0.754 51.412 52.037 0.214 0.000 0.751 117 A CB 1.236 20.297 19.000 0.102 0.000 1.203 117 A HN 0.290 nan 8.150 nan 0.000 0.452 118 E N 1.677 121.970 120.200 0.155 0.000 2.081 118 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 118 E C -0.719 175.934 176.600 0.090 0.000 0.986 118 E CA -0.156 56.311 56.400 0.111 0.000 0.796 118 E CB 1.291 31.046 29.700 0.093 0.000 1.085 118 E HN 0.671 nan 8.360 nan 0.000 0.398 119 V N 0.401 120.357 119.914 0.070 0.000 3.114 119 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 119 V C -0.390 175.719 176.094 0.025 0.000 1.168 119 V CA -1.170 61.148 62.300 0.029 0.000 1.015 119 V CB 2.014 33.824 31.823 -0.022 0.000 1.050 119 V HN 0.543 nan 8.190 nan 0.000 0.433 120 E N 1.065 121.271 120.200 0.010 0.000 2.152 120 E HA 0.572 4.922 4.350 -0.000 0.000 0.285 120 E C 0.146 176.741 176.600 -0.008 0.000 1.043 120 E CA 0.051 56.465 56.400 0.025 0.000 0.839 120 E CB 1.013 30.727 29.700 0.023 0.000 1.069 120 E HN 1.132 nan 8.360 nan 0.000 0.399 121 G N 2.887 111.684 108.800 -0.006 0.000 2.491 121 G HA2 0.071 4.031 3.960 -0.000 0.000 0.327 121 G HA3 0.071 4.031 3.960 -0.000 0.000 0.327 121 G C 0.101 174.984 174.900 -0.029 0.000 1.189 121 G CA -0.351 44.684 45.100 -0.108 0.000 0.956 121 G HN 0.638 nan 8.290 nan 0.000 0.491 122 D N -1.696 118.665 120.400 -0.066 0.000 2.338 122 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 122 D C 1.377 177.716 176.300 0.065 0.000 0.967 122 D CA 1.219 55.227 54.000 0.014 0.000 0.896 122 D CB 0.475 41.263 40.800 -0.019 0.000 1.028 122 D HN 0.510 nan 8.370 nan 0.000 0.493 123 T N -2.244 112.297 114.554 -0.022 0.000 2.924 123 T HA 0.556 4.905 4.350 -0.000 0.000 0.291 123 T C -0.552 174.110 174.700 -0.064 0.000 1.045 123 T CA -0.911 61.244 62.100 0.091 0.000 1.015 123 T CB 1.949 70.876 68.868 0.097 0.000 1.103 123 T HN 0.058 nan 8.240 nan 0.000 0.496 124 H N -0.211 118.948 119.070 0.149 0.000 2.895 124 H HA 0.400 4.956 4.556 -0.000 0.000 0.373 124 H C -1.330 174.145 175.328 0.245 0.000 1.174 124 H CA -0.660 55.501 56.048 0.188 0.000 1.144 124 H CB 2.005 31.850 29.762 0.138 0.000 1.793 124 H HN 0.614 nan 8.280 nan 0.000 0.551 125 F N 3.998 124.079 119.950 0.220 0.000 2.471 125 F HA 0.171 4.698 4.527 -0.000 0.000 0.353 125 F C -1.815 174.091 175.800 0.176 0.000 1.113 125 F CA -1.663 56.419 58.000 0.136 0.000 1.262 125 F CB 0.575 39.601 39.000 0.043 0.000 1.146 125 F HN 0.287 nan 8.300 nan 0.000 0.578 126 P HA -0.061 nan 4.420 nan 0.000 0.268 126 P C -0.893 176.453 177.300 0.077 0.000 1.208 126 P CA -0.059 62.969 63.100 -0.119 0.000 0.777 126 P CB 0.437 32.012 31.700 -0.210 0.000 0.875 127 D N 1.726 122.197 120.400 0.118 0.000 2.382 127 D HA 0.032 4.672 4.640 -0.000 0.000 0.259 127 D C -0.560 175.870 176.300 0.217 0.000 1.224 127 D CA 0.226 54.313 54.000 0.146 0.000 0.894 127 D CB -0.274 40.570 40.800 0.074 0.000 1.127 127 D HN 0.218 nan 8.370 nan 0.000 0.487 128 Y N 0.103 120.500 120.300 0.162 0.000 2.360 128 Y HA 0.433 4.983 4.550 -0.000 0.000 0.337 128 Y C 0.089 176.138 175.900 0.248 0.000 1.039 128 Y CA -1.417 56.803 58.100 0.200 0.000 1.109 128 Y CB 0.612 39.110 38.460 0.063 0.000 1.201 128 Y HN 0.039 nan 8.280 nan 0.000 0.458 129 E N 5.091 125.567 120.200 0.459 0.000 2.104 129 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 129 E C -2.020 174.853 176.600 0.454 0.000 1.127 129 E CA -1.834 54.760 56.400 0.324 0.000 0.897 129 E CB 0.652 30.482 29.700 0.218 0.000 1.043 129 E HN 0.687 nan 8.360 nan 0.000 0.410 130 P HA -0.008 nan 4.420 nan 0.000 0.236 130 P C 0.565 177.996 177.300 0.217 0.000 1.172 130 P CA 1.434 64.688 63.100 0.256 0.000 0.759 130 P CB -0.012 31.738 31.700 0.083 0.000 0.843 131 D N -0.742 119.760 120.400 0.171 0.000 2.417 131 D HA -0.007 4.633 4.640 -0.000 0.000 0.207 131 D C 1.102 177.432 176.300 0.050 0.000 1.075 131 D CA 0.088 54.144 54.000 0.094 0.000 0.851 131 D CB -0.392 40.442 40.800 0.056 0.000 0.976 131 D HN 0.022 nan 8.370 nan 0.000 0.505 132 D N -1.324 119.099 120.400 0.039 0.000 2.360 132 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 132 D C -0.418 175.591 176.300 -0.484 0.000 1.047 132 D CA 0.007 53.876 54.000 -0.217 0.000 0.854 132 D CB 0.204 40.815 40.800 -0.316 0.000 0.936 132 D HN 0.656 nan 8.370 nan 0.000 0.514 133 W N 0.995 122.362 121.300 0.112 0.000 2.819 133 W HA 0.395 5.055 4.660 -0.000 0.000 0.337 133 W C -0.034 176.538 176.519 0.087 0.000 1.077 133 W CA -0.980 56.429 57.345 0.107 0.000 1.226 133 W CB 1.583 31.146 29.460 0.171 0.000 1.419 133 W HN -0.369 nan 8.180 nan 0.000 0.502 134 E N 1.597 121.975 120.200 0.296 0.000 2.151 134 E HA 0.321 4.670 4.350 -0.000 0.000 0.275 134 E C -0.640 176.072 176.600 0.186 0.000 0.936 134 E CA -0.451 56.062 56.400 0.188 0.000 0.777 134 E CB 1.494 31.260 29.700 0.110 0.000 1.108 134 E HN 0.256 nan 8.360 nan 0.000 0.401 135 S N 3.462 119.253 115.700 0.152 0.000 2.455 135 S HA 0.083 4.553 4.470 -0.000 0.000 0.278 135 S C 0.837 175.490 174.600 0.088 0.000 1.216 135 S CA -0.449 57.823 58.200 0.121 0.000 1.055 135 S CB 0.526 63.791 63.200 0.109 0.000 0.939 135 S HN 0.499 nan 8.310 nan 0.000 0.494 136 V N 2.602 122.562 119.914 0.077 0.000 3.644 136 V HA 0.486 4.606 4.120 -0.000 0.000 0.267 136 V C 0.307 176.439 176.094 0.063 0.000 1.277 136 V CA 0.149 62.485 62.300 0.061 0.000 1.096 136 V CB -0.177 31.675 31.823 0.048 0.000 0.828 136 V HN 0.623 nan 8.190 nan 0.000 0.446 137 S N 0.359 116.105 115.700 0.078 0.000 2.537 137 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 137 S C -0.709 173.955 174.600 0.106 0.000 1.148 137 S CA -0.031 58.224 58.200 0.093 0.000 0.868 137 S CB 2.136 65.413 63.200 0.128 0.000 1.115 137 S HN 0.965 nan 8.310 nan 0.000 0.461 138 S N 0.799 116.553 115.700 0.090 0.000 2.541 138 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 138 S C -1.549 173.081 174.600 0.050 0.000 1.133 138 S CA -0.775 57.474 58.200 0.081 0.000 0.876 138 S CB 2.310 65.547 63.200 0.063 0.000 1.105 138 S HN 0.778 nan 8.310 nan 0.000 0.470 139 E N 1.362 121.570 120.200 0.014 0.000 2.307 139 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 139 E C -2.041 174.371 176.600 -0.314 0.000 0.900 139 E CA -0.607 55.734 56.400 -0.097 0.000 0.790 139 E CB 1.362 31.075 29.700 0.021 0.000 1.261 139 E HN 0.601 nan 8.360 nan 0.000 0.405 140 F N 4.943 124.576 119.950 -0.529 0.000 2.404 140 F HA 0.468 4.994 4.527 -0.000 0.000 0.339 140 F C -0.731 174.525 175.800 -0.906 0.000 1.105 140 F CA -0.103 57.537 58.000 -0.600 0.000 1.087 140 F CB 0.766 39.553 39.000 -0.356 0.000 1.143 140 F HN 0.462 nan 8.300 nan 0.000 0.491 141 H N 3.852 121.858 119.070 -1.774 0.000 2.806 141 H HA 0.264 4.820 4.556 -0.000 0.000 0.367 141 H C -1.004 173.389 175.328 -1.559 0.000 1.136 141 H CA -0.864 54.302 56.048 -1.469 0.000 1.178 141 H CB 1.898 30.715 29.762 -1.576 0.000 1.718 141 H HN 0.529 nan 8.280 nan 0.000 0.540 142 D N 0.595 120.608 120.400 -0.645 0.000 2.387 142 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 142 D C 0.439 176.631 176.300 -0.181 0.000 1.141 142 D CA -0.446 53.350 54.000 -0.339 0.000 0.987 142 D CB 1.285 42.030 40.800 -0.091 0.000 1.116 142 D HN 0.634 nan 8.370 nan 0.000 0.491 143 A N 0.963 123.748 122.820 -0.058 0.000 2.507 143 A HA 0.359 4.679 4.320 -0.000 0.000 0.235 143 A C 0.114 177.702 177.584 0.007 0.000 1.070 143 A CA 0.151 52.199 52.037 0.018 0.000 0.768 143 A CB 0.124 19.117 19.000 -0.011 0.000 1.011 143 A HN 0.657 nan 8.150 nan 0.000 0.502 144 D N -1.255 119.159 120.400 0.023 0.000 2.812 144 D HA 0.511 5.151 4.640 -0.000 0.000 0.318 144 D C 0.677 176.983 176.300 0.011 0.000 1.234 144 D CA 0.078 54.086 54.000 0.013 0.000 0.989 144 D CB 0.512 41.322 40.800 0.016 0.000 1.442 144 D HN 0.543 nan 8.370 nan 0.000 0.537 145 A N -0.805 122.020 122.820 0.008 0.000 1.986 145 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 145 A C 1.756 179.344 177.584 0.007 0.000 1.171 145 A CA 1.902 53.943 52.037 0.006 0.000 0.640 145 A CB -0.700 18.303 19.000 0.006 0.000 0.811 145 A HN 0.534 nan 8.150 nan 0.000 0.451 146 Q N -1.232 118.574 119.800 0.009 0.000 2.280 146 Q HA 0.139 4.479 4.340 -0.000 0.000 0.228 146 Q C -0.569 175.433 176.000 0.003 0.000 0.857 146 Q CA -0.125 55.681 55.803 0.005 0.000 0.939 146 Q CB 0.457 29.195 28.738 0.000 0.000 1.114 146 Q HN 0.569 nan 8.270 nan 0.000 0.514 147 N N 0.630 119.336 118.700 0.011 0.000 2.407 147 N HA 0.080 4.820 4.740 -0.000 0.000 0.277 147 N C 0.201 175.738 175.510 0.044 0.000 0.995 147 N CA 0.061 53.115 53.050 0.006 0.000 0.903 147 N CB 1.941 40.434 38.487 0.009 0.000 1.218 147 N HN 0.036 nan 8.380 nan 0.000 0.487 148 S N 0.783 116.534 115.700 0.086 0.000 2.522 148 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 148 S C 0.246 174.768 174.600 -0.130 0.000 0.986 148 S CA 0.779 59.008 58.200 0.049 0.000 0.929 148 S CB -0.103 63.199 63.200 0.170 0.000 0.769 148 S HN 0.611 nan 8.310 nan 0.000 0.529 149 H N 0.676 119.772 119.070 0.043 0.000 2.985 149 H HA 0.619 5.175 4.556 -0.000 0.000 0.360 149 H C -0.430 174.936 175.328 0.064 0.000 1.221 149 H CA -0.341 55.738 56.048 0.050 0.000 1.121 149 H CB 1.654 31.439 29.762 0.038 0.000 1.854 149 H HN 0.234 nan 8.280 nan 0.000 0.551 150 S N 0.783 116.569 115.700 0.143 0.000 2.601 150 S HA 0.529 4.999 4.470 -0.000 0.000 0.271 150 S C -0.902 173.678 174.600 -0.034 0.000 1.305 150 S CA -0.484 57.678 58.200 -0.063 0.000 1.022 150 S CB 0.396 63.528 63.200 -0.114 0.000 0.940 150 S HN 0.599 nan 8.310 nan 0.000 0.525 151 Y N -1.601 118.430 120.300 -0.448 0.000 2.625 151 Y HA 0.795 5.344 4.550 -0.000 0.000 0.338 151 Y C -0.688 174.879 175.900 -0.555 0.000 1.123 151 Y CA -1.879 55.960 58.100 -0.435 0.000 1.046 151 Y CB 0.686 38.831 38.460 -0.525 0.000 1.299 151 Y HN 0.922 nan 8.280 nan 0.000 0.464 152 C N 2.488 121.607 119.300 -0.302 0.000 2.608 152 C HA 0.777 5.237 4.460 -0.000 0.000 0.325 152 C C -1.642 173.166 174.990 -0.303 0.000 1.147 152 C CA -0.770 58.066 59.018 -0.305 0.000 1.359 152 C CB -0.384 27.401 27.740 0.076 0.000 1.912 152 C HN 0.630 nan 8.230 nan 0.000 0.466 153 F N 3.853 123.663 119.950 -0.232 0.000 2.410 153 F HA 0.622 5.149 4.527 -0.000 0.000 0.349 153 F C 0.441 176.101 175.800 -0.234 0.000 1.117 153 F CA -0.175 57.481 58.000 -0.572 0.000 1.104 153 F CB 1.040 39.479 39.000 -0.935 0.000 1.122 153 F HN 0.649 nan 8.300 nan 0.000 0.483 154 E N 3.614 123.861 120.200 0.080 0.000 2.292 154 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 154 E C -1.573 175.136 176.600 0.182 0.000 0.881 154 E CA -0.543 55.955 56.400 0.162 0.000 0.754 154 E CB 1.918 31.744 29.700 0.210 0.000 1.201 154 E HN 0.553 nan 8.360 nan 0.000 0.425 155 I N 4.759 125.408 120.570 0.132 0.000 2.465 155 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 155 I C -1.062 175.040 176.117 -0.026 0.000 1.014 155 I CA -0.847 60.440 61.300 -0.021 0.000 1.093 155 I CB 1.325 39.282 38.000 -0.072 0.000 1.267 155 I HN 0.372 nan 8.210 nan 0.000 0.431 156 L N 5.897 127.076 121.223 -0.073 0.000 2.381 156 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 156 L C -0.479 176.500 176.870 0.182 0.000 0.997 156 L CA -0.501 54.385 54.840 0.076 0.000 0.818 156 L CB 1.811 43.919 42.059 0.082 0.000 1.310 156 L HN 0.469 nan 8.230 nan 0.000 0.416 157 E N 1.236 121.603 120.200 0.278 0.000 2.199 157 E HA 0.419 4.769 4.350 -0.000 0.000 0.269 157 E C -0.911 175.834 176.600 0.242 0.000 0.899 157 E CA -1.055 55.496 56.400 0.252 0.000 0.772 157 E CB 2.356 32.117 29.700 0.102 0.000 1.155 157 E HN 0.361 nan 8.360 nan 0.000 0.408 158 R N 2.861 123.351 120.500 -0.017 0.000 2.449 158 R HA 0.082 4.422 4.340 -0.000 0.000 0.296 158 R C 0.187 176.301 176.300 -0.309 0.000 1.047 158 R CA 0.177 55.910 56.100 -0.611 0.000 1.018 158 R CB 0.422 30.326 30.300 -0.661 0.000 0.962 158 R HN 0.444 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.310 120.500 -0.317 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.006 56.100 -0.157 0.000 0.921 159 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535