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 1dds_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 I N 1.878 122.519 120.570 0.118 0.000 2.354 2 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 2 I C -0.663 175.547 176.117 0.155 0.000 0.989 2 I CA 0.290 61.668 61.300 0.131 0.000 1.188 2 I CB 2.018 40.142 38.000 0.208 0.000 1.342 2 I HN 0.688 nan 8.210 nan 0.000 0.457 3 S N 6.283 122.064 115.700 0.134 0.000 2.526 3 S HA 0.714 5.184 4.470 -0.000 0.000 0.293 3 S C -1.005 173.697 174.600 0.170 0.000 1.092 3 S CA -0.533 57.788 58.200 0.202 0.000 0.980 3 S CB 1.594 64.981 63.200 0.311 0.000 1.048 3 S HN 0.227 nan 8.310 nan 0.000 0.483 4 L N 2.743 124.093 121.223 0.211 0.000 2.322 4 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 4 L C -0.471 176.548 176.870 0.249 0.000 1.014 4 L CA -0.226 54.751 54.840 0.227 0.000 0.815 4 L CB 1.353 43.539 42.059 0.211 0.000 1.247 4 L HN 0.659 nan 8.230 nan 0.000 0.421 5 I N 2.949 123.674 120.570 0.258 0.000 2.406 5 I HA 0.843 5.013 4.170 -0.000 0.000 0.290 5 I C -0.757 175.536 176.117 0.293 0.000 0.999 5 I CA -0.179 61.266 61.300 0.241 0.000 1.124 5 I CB 1.259 39.304 38.000 0.075 0.000 1.289 5 I HN 0.726 nan 8.210 nan 0.000 0.441 6 A N 5.587 128.493 122.820 0.144 0.000 2.587 6 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 6 A C -1.509 176.067 177.584 -0.014 0.000 1.087 6 A CA -0.548 51.540 52.037 0.085 0.000 0.692 6 A CB 1.648 20.544 19.000 -0.174 0.000 1.291 6 A HN 0.885 nan 8.150 nan 0.000 0.407 7 A N 0.708 123.551 122.820 0.039 0.000 2.303 7 A HA 0.740 5.059 4.320 -0.000 0.000 0.320 7 A C -1.408 176.170 177.584 -0.010 0.000 1.192 7 A CA -0.299 51.730 52.037 -0.014 0.000 0.821 7 A CB 0.345 19.384 19.000 0.064 0.000 1.188 7 A HN 0.865 nan 8.150 nan 0.000 0.492 8 L N 2.007 123.159 121.223 -0.118 0.000 2.406 8 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 8 L C 0.669 177.535 176.870 -0.007 0.000 0.980 8 L CA 0.021 54.843 54.840 -0.030 0.000 0.831 8 L CB 1.315 43.310 42.059 -0.106 0.000 1.253 8 L HN 0.866 nan 8.230 nan 0.000 0.406 9 A N 2.796 125.683 122.820 0.112 0.000 2.251 9 A HA 0.669 4.988 4.320 -0.000 0.000 0.278 9 A C 0.055 177.710 177.584 0.119 0.000 1.206 9 A CA -0.517 51.585 52.037 0.108 0.000 0.822 9 A CB 0.285 19.473 19.000 0.313 0.000 1.187 9 A HN 0.402 nan 8.150 nan 0.000 0.504 10 V N 1.358 121.345 119.914 0.121 0.000 2.694 10 V HA 0.129 4.249 4.120 -0.000 0.000 0.306 10 V C 0.016 176.197 176.094 0.146 0.000 1.054 10 V CA 1.466 63.837 62.300 0.118 0.000 1.161 10 V CB -0.005 31.880 31.823 0.104 0.000 0.916 10 V HN 0.966 nan 8.190 nan 0.000 0.490 11 D N 2.695 123.186 120.400 0.151 0.000 3.051 11 D HA -0.178 4.462 4.640 -0.000 0.000 0.218 11 D C 0.835 177.314 176.300 0.297 0.000 1.129 11 D CA 0.884 55.002 54.000 0.197 0.000 0.868 11 D CB -1.115 39.819 40.800 0.222 0.000 1.100 11 D HN 0.858 nan 8.370 nan 0.000 0.429 12 R N -2.045 118.599 120.500 0.239 0.000 3.741 12 R HA -0.219 4.121 4.340 -0.000 0.000 0.292 12 R C -0.100 176.357 176.300 0.262 0.000 1.176 12 R CA 0.866 57.125 56.100 0.266 0.000 0.794 12 R CB -1.852 28.650 30.300 0.337 0.000 1.213 12 R HN 0.232 nan 8.270 nan 0.000 0.494 13 V N 1.845 121.853 119.914 0.156 0.000 2.572 13 V HA 0.033 4.153 4.120 -0.000 0.000 0.291 13 V C 1.729 177.867 176.094 0.074 0.000 1.039 13 V CA 1.031 63.291 62.300 -0.066 0.000 1.055 13 V CB 0.925 32.709 31.823 -0.065 0.000 0.969 13 V HN 0.389 nan 8.190 nan 0.000 0.482 14 I N 1.437 122.038 120.570 0.050 0.000 4.403 14 I HA 0.677 4.847 4.170 -0.000 0.000 0.331 14 I C 0.706 176.862 176.117 0.065 0.000 1.327 14 I CA 0.118 61.511 61.300 0.155 0.000 1.175 14 I CB 0.800 38.976 38.000 0.294 0.000 1.165 14 I HN 0.605 nan 8.210 nan 0.000 0.413 15 G N 1.293 110.072 108.800 -0.035 0.000 2.704 15 G HA2 0.774 4.734 3.960 -0.000 0.000 0.293 15 G HA3 0.774 4.734 3.960 -0.000 0.000 0.293 15 G C -1.424 173.409 174.900 -0.111 0.000 1.421 15 G CA -0.686 44.371 45.100 -0.072 0.000 0.870 15 G HN 0.037 nan 8.290 nan 0.000 0.492 16 M N -0.612 118.918 119.600 -0.116 0.000 2.755 16 M HA 0.336 4.816 4.480 -0.000 0.000 0.273 16 M C 0.660 176.910 176.300 -0.084 0.000 1.278 16 M CA -0.696 54.542 55.300 -0.104 0.000 0.819 16 M CB 2.668 35.184 32.600 -0.139 0.000 1.694 16 M HN 0.619 nan 8.290 nan 0.000 0.460 17 E N 0.467 120.628 120.200 -0.065 0.000 2.204 17 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 17 E C -0.090 176.474 176.600 -0.059 0.000 0.989 17 E CA 0.853 57.222 56.400 -0.051 0.000 0.824 17 E CB 0.123 29.802 29.700 -0.035 0.000 0.756 17 E HN 0.372 nan 8.360 nan 0.000 0.477 18 N N -0.428 118.223 118.700 -0.081 0.000 2.545 18 N HA 0.391 5.131 4.740 -0.000 0.000 0.289 18 N C -0.710 174.718 175.510 -0.137 0.000 1.279 18 N CA -0.518 52.477 53.050 -0.091 0.000 0.824 18 N CB 1.035 39.474 38.487 -0.080 0.000 1.395 18 N HN -0.036 nan 8.380 nan 0.000 0.526 19 A N 0.745 123.478 122.820 -0.145 0.000 2.547 19 A HA 0.151 4.471 4.320 -0.000 0.000 0.233 19 A C 0.567 177.968 177.584 -0.305 0.000 1.067 19 A CA 0.096 52.011 52.037 -0.202 0.000 0.763 19 A CB -0.168 18.731 19.000 -0.168 0.000 1.007 19 A HN 0.495 nan 8.150 nan 0.000 0.506 20 M N 2.771 122.077 119.600 -0.490 0.000 2.238 20 M HA 0.187 4.667 4.480 -0.000 0.000 0.347 20 M C -1.794 174.072 176.300 -0.723 0.000 1.173 20 M CA -2.185 52.604 55.300 -0.852 0.000 1.147 20 M CB -0.139 31.454 32.600 -1.679 0.000 1.547 20 M HN 0.444 nan 8.290 nan 0.000 0.455 21 P HA 0.180 nan 4.420 nan 0.000 0.218 21 P C -1.598 175.758 177.300 0.093 0.000 1.793 21 P CA 0.053 63.059 63.100 -0.156 0.000 0.941 21 P CB -0.888 30.786 31.700 -0.045 0.000 1.919 22 W N -0.473 120.811 121.300 -0.027 0.000 3.425 22 W HA 0.481 5.141 4.660 -0.000 0.000 0.318 22 W C -1.668 174.847 176.519 -0.006 0.000 1.201 22 W CA -1.590 55.747 57.345 -0.013 0.000 1.212 22 W CB -0.163 29.088 29.460 -0.348 0.000 1.355 22 W HN -0.193 nan 8.180 nan 0.000 0.515 23 N N 2.967 121.871 118.700 0.339 0.000 2.609 23 N HA 0.436 5.176 4.740 -0.000 0.000 0.234 23 N C -1.438 174.154 175.510 0.136 0.000 1.001 23 N CA -0.412 52.756 53.050 0.197 0.000 0.926 23 N CB 0.500 39.059 38.487 0.121 0.000 1.130 23 N HN 0.655 nan 8.380 nan 0.000 0.510 24 L N 5.393 126.677 121.223 0.102 0.000 2.581 24 L HA 0.412 4.752 4.340 -0.000 0.000 0.241 24 L C -1.383 175.438 176.870 -0.080 0.000 1.265 24 L CA -1.451 53.338 54.840 -0.086 0.000 0.954 24 L CB 1.464 43.349 42.059 -0.290 0.000 1.269 24 L HN 0.349 nan 8.230 nan 0.000 0.475 25 P HA -0.220 nan 4.420 nan 0.000 0.217 25 P C 1.502 178.799 177.300 -0.006 0.000 1.148 25 P CA 1.239 64.335 63.100 -0.006 0.000 0.828 25 P CB 0.421 32.126 31.700 0.008 0.000 0.783 26 A N 0.213 122.993 122.820 -0.067 0.000 1.933 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 26 A C 2.191 179.856 177.584 0.134 0.000 1.175 26 A CA 2.128 54.169 52.037 0.008 0.000 0.628 26 A CB -1.482 17.467 19.000 -0.084 0.000 0.814 26 A HN 0.167 nan 8.150 nan 0.000 0.444 27 D N -0.472 119.927 120.400 -0.001 0.000 2.183 27 D HA -0.056 4.583 4.640 -0.000 0.000 0.203 27 D C 1.760 178.185 176.300 0.208 0.000 0.969 27 D CA 0.766 54.856 54.000 0.149 0.000 0.842 27 D CB -0.156 40.619 40.800 -0.041 0.000 0.957 27 D HN 0.401 nan 8.370 nan 0.000 0.484 28 L N -0.177 121.119 121.223 0.121 0.000 2.156 28 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 28 L C 2.421 179.401 176.870 0.184 0.000 1.095 28 L CA 0.946 55.873 54.840 0.146 0.000 0.770 28 L CB -0.350 41.753 42.059 0.074 0.000 0.914 28 L HN 0.097 nan 8.230 nan 0.000 0.439 29 A N -0.345 122.557 122.820 0.137 0.000 1.929 29 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 29 A C 2.134 179.769 177.584 0.085 0.000 1.176 29 A CA 1.102 53.197 52.037 0.097 0.000 0.628 29 A CB -0.830 18.224 19.000 0.091 0.000 0.816 29 A HN 0.693 nan 8.150 nan 0.000 0.444 30 W N -0.235 121.002 121.300 -0.104 0.000 2.418 30 W HA -0.173 4.487 4.660 -0.000 0.000 0.292 30 W C 1.702 178.110 176.519 -0.184 0.000 1.213 30 W CA 1.489 58.664 57.345 -0.283 0.000 1.283 30 W CB -0.528 28.508 29.460 -0.707 0.000 1.119 30 W HN 0.366 nan 8.180 nan 0.000 0.542 31 F N 2.559 122.445 119.950 -0.107 0.000 2.046 31 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 31 F C 2.695 178.324 175.800 -0.285 0.000 1.123 31 F CA 3.046 60.927 58.000 -0.197 0.000 1.199 31 F CB -0.966 38.012 39.000 -0.037 0.000 0.972 31 F HN -0.211 nan 8.300 nan 0.000 0.474 32 K N 0.413 120.674 120.400 -0.232 0.000 2.063 32 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 32 K C 2.476 178.855 176.600 -0.369 0.000 1.048 32 K CA 1.848 57.956 56.287 -0.299 0.000 0.928 32 K CB -0.373 32.084 32.500 -0.072 0.000 0.713 32 K HN 0.384 nan 8.250 nan 0.000 0.442 33 R N 0.427 120.721 120.500 -0.343 0.000 2.096 33 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 33 R C 1.350 177.362 176.300 -0.479 0.000 1.127 33 R CA 1.896 57.786 56.100 -0.349 0.000 0.968 33 R CB -0.203 29.914 30.300 -0.305 0.000 0.861 33 R HN 0.250 nan 8.270 nan 0.000 0.440 34 N N -0.357 117.922 118.700 -0.702 0.000 2.398 34 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 34 N C 0.653 175.708 175.510 -0.757 0.000 1.122 34 N CA 1.361 53.920 53.050 -0.817 0.000 0.866 34 N CB 0.872 38.634 38.487 -1.208 0.000 0.970 34 N HN 0.514 nan 8.380 nan 0.000 0.462 35 T N -2.666 111.469 114.554 -0.699 0.000 2.955 35 T HA 0.171 4.521 4.350 -0.000 0.000 0.251 35 T C 0.686 175.146 174.700 -0.399 0.000 1.002 35 T CA -0.376 61.361 62.100 -0.604 0.000 0.970 35 T CB 0.141 68.513 68.868 -0.827 0.000 1.091 35 T HN -0.154 nan 8.240 nan 0.000 0.495 36 L N 3.570 124.582 121.223 -0.352 0.000 2.559 36 L HA 0.186 4.526 4.340 -0.000 0.000 0.282 36 L C 0.232 176.989 176.870 -0.188 0.000 1.232 36 L CA 0.668 55.368 54.840 -0.234 0.000 0.885 36 L CB -0.710 41.230 42.059 -0.198 0.000 1.131 36 L HN 0.408 nan 8.230 nan 0.000 0.498 37 N N 1.976 120.591 118.700 -0.142 0.000 2.725 37 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 37 N C -0.580 174.860 175.510 -0.117 0.000 1.103 37 N CA 0.945 53.928 53.050 -0.112 0.000 0.707 37 N CB -0.930 37.500 38.487 -0.095 0.000 1.043 37 N HN 0.626 nan 8.380 nan 0.000 0.553 38 K N -0.033 120.283 120.400 -0.140 0.000 2.477 38 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 38 K C -2.597 173.925 176.600 -0.129 0.000 0.952 38 K CA -1.628 54.578 56.287 -0.135 0.000 0.826 38 K CB 2.758 35.154 32.500 -0.173 0.000 1.331 38 K HN -0.186 nan 8.250 nan 0.000 0.437 39 P HA 0.044 nan 4.420 nan 0.000 0.276 39 P C -0.633 176.593 177.300 -0.125 0.000 1.230 39 P CA -0.430 62.608 63.100 -0.104 0.000 0.776 39 P CB 0.907 32.557 31.700 -0.083 0.000 0.888 40 V N 2.265 122.105 119.914 -0.123 0.000 2.417 40 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 40 V C -0.201 175.815 176.094 -0.130 0.000 1.024 40 V CA -0.849 61.377 62.300 -0.122 0.000 0.861 40 V CB 1.297 33.067 31.823 -0.088 0.000 0.985 40 V HN 0.301 nan 8.190 nan 0.000 0.436 41 I N 7.205 127.675 120.570 -0.166 0.000 2.339 41 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 41 I C 0.195 176.207 176.117 -0.175 0.000 0.994 41 I CA -0.383 60.798 61.300 -0.198 0.000 1.191 41 I CB 1.536 39.352 38.000 -0.307 0.000 1.343 41 I HN 0.856 nan 8.210 nan 0.000 0.458 42 M N 4.362 123.882 119.600 -0.134 0.000 2.667 42 M HA 0.803 5.283 4.480 -0.000 0.000 0.286 42 M C -0.374 175.888 176.300 -0.064 0.000 1.270 42 M CA -0.720 54.525 55.300 -0.091 0.000 0.826 42 M CB 1.977 34.562 32.600 -0.025 0.000 1.743 42 M HN 0.424 nan 8.290 nan 0.000 0.460 43 G N 0.276 109.066 108.800 -0.016 0.000 2.504 43 G HA2 0.374 4.333 3.960 -0.000 0.000 0.288 43 G HA3 0.374 4.333 3.960 -0.000 0.000 0.288 43 G C 0.146 175.103 174.900 0.095 0.000 1.182 43 G CA -0.715 44.415 45.100 0.049 0.000 0.894 43 G HN 0.990 nan 8.290 nan 0.000 0.521 44 R N -1.009 119.564 120.500 0.121 0.000 2.159 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 44 R C 1.705 178.045 176.300 0.066 0.000 1.131 44 R CA 1.406 57.584 56.100 0.130 0.000 0.982 44 R CB -0.171 30.189 30.300 0.100 0.000 0.868 44 R HN 0.755 nan 8.270 nan 0.000 0.453 45 H N -1.944 117.205 119.070 0.131 0.000 2.497 45 H HA 0.042 4.598 4.556 -0.000 0.000 0.282 45 H C 1.637 176.986 175.328 0.035 0.000 1.003 45 H CA 1.264 57.358 56.048 0.078 0.000 1.307 45 H CB 0.409 30.197 29.762 0.043 0.000 1.437 45 H HN 0.179 nan 8.280 nan 0.000 0.544 46 T N 1.402 116.040 114.554 0.141 0.000 2.857 46 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 46 T C 1.746 176.476 174.700 0.051 0.000 1.048 46 T CA 0.649 62.782 62.100 0.056 0.000 1.139 46 T CB -0.219 68.663 68.868 0.023 0.000 0.874 46 T HN 0.552 nan 8.240 nan 0.000 0.455 47 W N 2.199 123.458 121.300 -0.069 0.000 2.358 47 W HA -0.143 4.517 4.660 -0.000 0.000 0.303 47 W C 1.641 178.131 176.519 -0.049 0.000 1.208 47 W CA 1.208 58.495 57.345 -0.096 0.000 1.274 47 W CB -0.157 29.197 29.460 -0.177 0.000 1.138 47 W HN 0.368 nan 8.180 nan 0.000 0.515 48 E N 0.392 120.420 120.200 -0.287 0.000 2.106 48 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 48 E C 2.409 178.842 176.600 -0.278 0.000 0.984 48 E CA 2.030 58.220 56.400 -0.351 0.000 0.806 48 E CB -0.266 29.366 29.700 -0.114 0.000 0.750 48 E HN 0.266 nan 8.360 nan 0.000 0.458 49 S N 0.518 116.117 115.700 -0.168 0.000 2.428 49 S HA -0.057 4.412 4.470 -0.000 0.000 0.230 49 S C 1.997 176.491 174.600 -0.177 0.000 1.014 49 S CA 0.472 58.589 58.200 -0.139 0.000 0.957 49 S CB -0.305 62.844 63.200 -0.086 0.000 0.784 49 S HN 0.162 nan 8.310 nan 0.000 0.499 50 I N 1.588 122.025 120.570 -0.222 0.000 2.406 50 I HA 0.120 4.290 4.170 -0.000 0.000 0.249 50 I C 2.314 178.261 176.117 -0.282 0.000 1.122 50 I CA 0.818 61.990 61.300 -0.213 0.000 1.431 50 I CB -0.985 36.918 38.000 -0.163 0.000 1.087 50 I HN 0.534 nan 8.210 nan 0.000 0.424 51 G N 2.047 110.564 108.800 -0.471 0.000 2.184 51 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 51 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 51 G C 0.387 175.022 174.900 -0.441 0.000 0.975 51 G CA 0.633 45.455 45.100 -0.464 0.000 0.642 51 G HN 0.638 nan 8.290 nan 0.000 0.536 52 R N -2.132 118.093 120.500 -0.459 0.000 2.728 52 R HA 0.598 4.938 4.340 -0.000 0.000 0.274 52 R C -3.583 172.719 176.300 0.004 0.000 1.032 52 R CA -1.689 54.299 56.100 -0.186 0.000 0.866 52 R CB 0.104 30.362 30.300 -0.069 0.000 1.263 52 R HN 0.044 nan 8.270 nan 0.000 0.475 53 P HA 0.183 nan 4.420 nan 0.000 0.275 53 P C -0.735 176.639 177.300 0.123 0.000 1.227 53 P CA -0.420 62.837 63.100 0.261 0.000 0.781 53 P CB 0.577 32.400 31.700 0.204 0.000 0.906 54 L N 5.517 126.808 121.223 0.113 0.000 2.385 54 L HA 0.226 4.566 4.340 -0.000 0.000 0.281 54 L C -1.721 175.168 176.870 0.031 0.000 1.106 54 L CA -1.888 52.996 54.840 0.073 0.000 0.856 54 L CB 0.025 42.139 42.059 0.091 0.000 1.186 54 L HN 0.212 nan 8.230 nan 0.000 0.453 55 P HA -0.044 nan 4.420 nan 0.000 0.264 55 P C 0.766 178.052 177.300 -0.024 0.000 1.183 55 P CA 0.488 63.588 63.100 0.001 0.000 0.763 55 P CB 0.786 32.487 31.700 0.001 0.000 0.807 56 G N 2.082 110.865 108.800 -0.029 0.000 2.198 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 56 G C 0.116 174.976 174.900 -0.066 0.000 1.025 56 G CA 0.098 45.170 45.100 -0.047 0.000 0.769 56 G HN 0.690 nan 8.290 nan 0.000 0.507 57 R N -1.171 119.293 120.500 -0.061 0.000 2.774 57 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 57 R C -0.432 175.827 176.300 -0.068 0.000 1.000 57 R CA -0.998 55.053 56.100 -0.081 0.000 0.906 57 R CB 1.400 31.644 30.300 -0.094 0.000 1.227 57 R HN 0.083 nan 8.270 nan 0.000 0.468 58 K N 2.027 122.379 120.400 -0.081 0.000 2.263 58 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 58 K C -0.841 175.697 176.600 -0.102 0.000 1.089 58 K CA -0.275 55.963 56.287 -0.082 0.000 0.907 58 K CB 0.439 32.892 32.500 -0.078 0.000 1.148 58 K HN 0.472 nan 8.250 nan 0.000 0.470 59 N N 5.459 124.090 118.700 -0.114 0.000 2.411 59 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 59 N C -0.562 174.792 175.510 -0.262 0.000 1.103 59 N CA 0.189 53.142 53.050 -0.162 0.000 0.954 59 N CB 0.892 39.291 38.487 -0.147 0.000 1.085 59 N HN 0.420 nan 8.380 nan 0.000 0.485 60 I N 3.199 123.615 120.570 -0.256 0.000 2.436 60 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 60 I C -0.595 175.307 176.117 -0.358 0.000 1.010 60 I CA -0.822 60.305 61.300 -0.289 0.000 1.098 60 I CB 1.581 39.482 38.000 -0.166 0.000 1.266 60 I HN 0.214 nan 8.210 nan 0.000 0.434 61 I N 7.090 127.330 120.570 -0.549 0.000 2.339 61 I HA 0.287 4.456 4.170 -0.000 0.000 0.290 61 I C -0.520 175.450 176.117 -0.244 0.000 0.994 61 I CA -0.469 60.488 61.300 -0.570 0.000 1.191 61 I CB 1.450 38.647 38.000 -1.338 0.000 1.343 61 I HN 0.313 nan 8.210 nan 0.000 0.458 62 L N 6.738 127.908 121.223 -0.088 0.000 2.272 62 L HA 0.792 5.132 4.340 -0.000 0.000 0.289 62 L C -0.199 176.722 176.870 0.085 0.000 1.032 62 L CA 0.431 55.293 54.840 0.037 0.000 0.810 62 L CB 0.781 42.899 42.059 0.099 0.000 1.205 62 L HN 0.640 nan 8.230 nan 0.000 0.422 63 S N 2.284 118.060 115.700 0.126 0.000 2.578 63 S HA 0.279 4.748 4.470 -0.000 0.000 0.285 63 S C -0.000 174.676 174.600 0.127 0.000 1.126 63 S CA -0.395 57.893 58.200 0.147 0.000 0.878 63 S CB 1.053 64.378 63.200 0.208 0.000 1.091 63 S HN 0.542 nan 8.310 nan 0.000 0.450 64 S N 2.353 118.109 115.700 0.093 0.000 2.906 64 S HA 0.181 4.651 4.470 -0.000 0.000 0.234 64 S C 0.117 174.745 174.600 0.046 0.000 0.973 64 S CA 0.165 58.402 58.200 0.062 0.000 1.036 64 S CB -0.286 62.944 63.200 0.050 0.000 0.798 64 S HN 0.532 nan 8.310 nan 0.000 0.498 65 Q N 1.235 121.070 119.800 0.057 0.000 2.348 65 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 65 Q C -2.847 173.101 176.000 -0.087 0.000 1.067 65 Q CA -2.150 53.653 55.803 -0.002 0.000 0.839 65 Q CB 0.864 29.607 28.738 0.008 0.000 1.354 65 Q HN -0.048 nan 8.270 nan 0.000 0.447 66 P HA 0.118 nan 4.420 nan 0.000 0.270 66 P C -0.486 176.491 177.300 -0.538 0.000 1.242 66 P CA 0.046 62.994 63.100 -0.254 0.000 0.768 66 P CB 0.561 32.151 31.700 -0.183 0.000 0.820 67 G N 2.630 110.914 108.800 -0.859 0.000 2.265 67 G HA2 0.098 4.058 3.960 -0.000 0.000 0.240 67 G HA3 0.098 4.058 3.960 -0.000 0.000 0.240 67 G C 1.216 175.293 174.900 -1.372 0.000 1.270 67 G CA 0.113 43.943 45.100 -2.117 0.000 0.901 67 G HN 0.507 nan 8.290 nan 0.000 0.507 68 T N 0.513 114.262 114.554 -1.342 0.000 2.684 68 T HA -0.056 4.293 4.350 -0.000 0.000 0.253 68 T C 0.863 175.521 174.700 -0.070 0.000 1.057 68 T CA 1.063 62.933 62.100 -0.383 0.000 1.162 68 T CB -0.249 68.609 68.868 -0.016 0.000 0.868 68 T HN 0.451 nan 8.240 nan 0.000 0.409 69 D N 1.298 121.895 120.400 0.328 0.000 2.304 69 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 69 D C 0.579 177.072 176.300 0.320 0.000 1.107 69 D CA -0.377 53.851 54.000 0.380 0.000 0.885 69 D CB 0.843 41.990 40.800 0.578 0.000 1.192 69 D HN 0.137 nan 8.370 nan 0.000 0.436 70 D N 2.702 123.207 120.400 0.175 0.000 2.269 70 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 70 D C 1.201 177.564 176.300 0.105 0.000 0.963 70 D CA 0.530 54.602 54.000 0.119 0.000 0.864 70 D CB 0.302 41.143 40.800 0.069 0.000 0.936 70 D HN 0.463 nan 8.370 nan 0.000 0.505 71 R N 0.611 121.180 120.500 0.116 0.000 2.323 71 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 71 R C 0.808 177.103 176.300 -0.008 0.000 0.988 71 R CA 0.155 56.298 56.100 0.071 0.000 1.041 71 R CB 0.289 30.657 30.300 0.113 0.000 0.926 71 R HN 0.102 nan 8.270 nan 0.000 0.476 72 V N -4.438 115.433 119.914 -0.072 0.000 3.167 72 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 72 V C -0.325 175.639 176.094 -0.217 0.000 1.207 72 V CA -1.041 61.098 62.300 -0.268 0.000 1.059 72 V CB 2.173 33.572 31.823 -0.706 0.000 1.079 72 V HN -0.221 nan 8.190 nan 0.000 0.446 73 T N 1.962 116.339 114.554 -0.294 0.000 2.767 73 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 73 T C -1.178 173.339 174.700 -0.304 0.000 0.963 73 T CA 0.333 62.334 62.100 -0.165 0.000 1.019 73 T CB 0.483 69.282 68.868 -0.115 0.000 0.923 73 T HN 0.651 nan 8.240 nan 0.000 0.468 74 W N 3.422 124.631 121.300 -0.151 0.000 2.478 74 W HA 0.617 5.277 4.660 -0.000 0.000 0.318 74 W C -0.272 176.197 176.519 -0.084 0.000 1.062 74 W CA -0.707 56.551 57.345 -0.145 0.000 1.210 74 W CB 1.012 30.384 29.460 -0.147 0.000 1.325 74 W HN 0.514 nan 8.180 nan 0.000 0.496 75 V N 0.507 120.488 119.914 0.111 0.000 3.130 75 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 75 V C -0.221 175.926 176.094 0.089 0.000 1.158 75 V CA -1.529 60.819 62.300 0.081 0.000 1.029 75 V CB 2.278 34.127 31.823 0.044 0.000 1.057 75 V HN 0.578 nan 8.190 nan 0.000 0.436 76 K N 0.317 120.759 120.400 0.069 0.000 2.934 76 K HA 0.544 4.864 4.320 -0.000 0.000 0.210 76 K C -0.356 176.270 176.600 0.043 0.000 1.122 76 K CA 0.025 56.349 56.287 0.063 0.000 1.033 76 K CB 0.989 33.523 32.500 0.055 0.000 0.779 76 K HN 0.795 nan 8.250 nan 0.000 0.459 77 S N -0.218 115.507 115.700 0.042 0.000 2.548 77 S HA 0.234 4.704 4.470 -0.000 0.000 0.278 77 S C 0.814 175.426 174.600 0.020 0.000 1.150 77 S CA -0.617 57.593 58.200 0.017 0.000 0.907 77 S CB 1.621 64.827 63.200 0.010 0.000 1.108 77 S HN -0.056 nan 8.310 nan 0.000 0.459 78 V N 3.753 123.636 119.914 -0.051 0.000 2.231 78 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 78 V C 2.120 178.197 176.094 -0.028 0.000 1.054 78 V CA 2.580 64.787 62.300 -0.156 0.000 1.015 78 V CB -0.628 30.946 31.823 -0.415 0.000 0.638 78 V HN 0.927 nan 8.190 nan 0.000 0.444 79 D N -0.545 119.829 120.400 -0.043 0.000 2.133 79 D HA -0.268 4.372 4.640 -0.000 0.000 0.195 79 D C 2.091 178.408 176.300 0.029 0.000 0.997 79 D CA 1.789 55.787 54.000 -0.002 0.000 0.840 79 D CB -0.111 40.681 40.800 -0.013 0.000 0.947 79 D HN 0.654 nan 8.370 nan 0.000 0.452 80 E N 0.842 121.060 120.200 0.030 0.000 2.106 80 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 80 E C 2.131 178.762 176.600 0.052 0.000 0.984 80 E CA 0.816 57.238 56.400 0.036 0.000 0.806 80 E CB 0.044 29.764 29.700 0.032 0.000 0.750 80 E HN 0.169 nan 8.360 nan 0.000 0.458 81 A N 0.982 123.854 122.820 0.085 0.000 1.933 81 A HA -0.154 4.165 4.320 -0.000 0.000 0.218 81 A C 2.112 179.753 177.584 0.096 0.000 1.175 81 A CA 1.175 53.271 52.037 0.100 0.000 0.628 81 A CB -0.561 18.556 19.000 0.195 0.000 0.814 81 A HN 0.317 nan 8.150 nan 0.000 0.444 82 I N -0.277 120.371 120.570 0.131 0.000 2.179 82 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 82 I C 2.982 179.132 176.117 0.056 0.000 1.088 82 I CA 1.073 62.440 61.300 0.111 0.000 1.357 82 I CB -0.416 37.656 38.000 0.120 0.000 1.051 82 I HN 0.349 nan 8.210 nan 0.000 0.409 83 A N 0.876 123.722 122.820 0.043 0.000 1.908 83 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 83 A C 2.526 180.119 177.584 0.015 0.000 1.181 83 A CA 1.861 53.913 52.037 0.025 0.000 0.627 83 A CB -0.847 18.165 19.000 0.021 0.000 0.818 83 A HN 0.444 nan 8.150 nan 0.000 0.445 84 A N -1.192 121.636 122.820 0.013 0.000 2.070 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 84 A C 2.118 179.694 177.584 -0.013 0.000 1.159 84 A CA 1.633 53.669 52.037 -0.003 0.000 0.656 84 A CB -1.112 17.882 19.000 -0.010 0.000 0.800 84 A HN 0.637 nan 8.150 nan 0.000 0.453 85 C N -1.900 117.395 119.300 -0.007 0.000 2.468 85 C HA 0.410 4.870 4.460 -0.000 0.000 0.277 85 C C 2.135 177.117 174.990 -0.013 0.000 1.400 85 C CA 0.027 59.034 59.018 -0.018 0.000 1.770 85 C CB -1.475 26.257 27.740 -0.013 0.000 1.905 85 C HN 1.016 nan 8.230 nan 0.000 0.519 86 G N 0.873 109.671 108.800 -0.003 0.000 2.556 86 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.283 86 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.283 86 G C -0.417 174.482 174.900 -0.002 0.000 1.177 86 G CA 0.678 45.776 45.100 -0.003 0.000 0.978 86 G HN 0.435 nan 8.290 nan 0.000 0.554 87 D N 1.006 121.403 120.400 -0.006 0.000 2.638 87 D HA 0.486 5.126 4.640 -0.000 0.000 0.245 87 D C 0.358 176.652 176.300 -0.010 0.000 1.176 87 D CA 0.576 54.573 54.000 -0.005 0.000 0.996 87 D CB 0.447 41.244 40.800 -0.005 0.000 1.012 87 D HN 0.883 nan 8.370 nan 0.000 0.515 88 V N 0.300 120.208 119.914 -0.011 0.000 2.680 88 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 88 V C -1.705 174.383 176.094 -0.011 0.000 1.052 88 V CA -1.606 60.683 62.300 -0.018 0.000 0.908 88 V CB 1.681 33.486 31.823 -0.030 0.000 1.001 88 V HN 0.017 nan 8.190 nan 0.000 0.431 89 P HA 0.065 nan 4.420 nan 0.000 0.220 89 P C 0.092 177.392 177.300 0.001 0.000 1.148 89 P CA 1.104 64.201 63.100 -0.006 0.000 0.803 89 P CB 0.321 32.014 31.700 -0.012 0.000 0.782 90 E N -0.625 119.567 120.200 -0.012 0.000 2.321 90 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 90 E C -1.367 175.213 176.600 -0.034 0.000 0.902 90 E CA -0.632 55.764 56.400 -0.007 0.000 0.758 90 E CB 1.329 31.025 29.700 -0.006 0.000 1.213 90 E HN -0.144 nan 8.360 nan 0.000 0.426 91 I N 3.792 124.349 120.570 -0.022 0.000 2.404 91 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 91 I C -0.421 175.651 176.117 -0.074 0.000 0.992 91 I CA -0.987 60.280 61.300 -0.055 0.000 1.149 91 I CB 1.560 39.541 38.000 -0.033 0.000 1.315 91 I HN 0.409 nan 8.210 nan 0.000 0.446 92 M N 6.356 125.881 119.600 -0.126 0.000 2.101 92 M HA 0.364 4.844 4.480 -0.000 0.000 0.340 92 M C -0.679 175.537 176.300 -0.140 0.000 1.057 92 M CA -0.746 54.471 55.300 -0.139 0.000 0.984 92 M CB 1.362 33.824 32.600 -0.229 0.000 1.560 92 M HN 0.160 nan 8.290 nan 0.000 0.435 93 V N 5.833 125.682 119.914 -0.107 0.000 2.364 93 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 93 V C 1.299 177.438 176.094 0.075 0.000 1.036 93 V CA -0.293 61.914 62.300 -0.156 0.000 0.880 93 V CB 0.956 32.607 31.823 -0.285 0.000 0.991 93 V HN 0.873 nan 8.190 nan 0.000 0.460 94 I N 2.017 122.604 120.570 0.029 0.000 3.956 94 I HA 0.700 4.870 4.170 -0.000 0.000 0.333 94 I C 0.756 176.856 176.117 -0.027 0.000 1.302 94 I CA 0.399 61.791 61.300 0.153 0.000 1.122 94 I CB 0.105 38.249 38.000 0.240 0.000 1.013 94 I HN 0.742 nan 8.210 nan 0.000 0.405 95 G N 0.383 108.927 108.800 -0.427 0.000 2.371 95 G HA2 0.206 4.166 3.960 -0.000 0.000 0.663 95 G HA3 0.206 4.166 3.960 -0.000 0.000 0.663 95 G C -0.347 174.297 174.900 -0.425 0.000 1.311 95 G CA -0.584 43.987 45.100 -0.882 0.000 0.985 95 G HN 0.522 nan 8.290 nan 0.000 0.566 96 G N -1.195 107.415 108.800 -0.317 0.000 2.782 96 G HA2 0.657 4.617 3.960 -0.000 0.000 0.201 96 G HA3 0.657 4.617 3.960 -0.000 0.000 0.201 96 G C 1.659 176.372 174.900 -0.310 0.000 1.374 96 G CA 1.038 45.928 45.100 -0.351 0.000 1.039 96 G HN 2.000 nan 8.290 nan 0.000 0.576 97 G N 0.097 108.911 108.800 0.023 0.000 2.783 97 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.225 97 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.225 97 G C 1.840 176.801 174.900 0.101 0.000 1.191 97 G CA 1.317 46.509 45.100 0.154 0.000 0.774 97 G HN 0.415 nan 8.290 nan 0.000 0.632 98 R N -0.136 120.395 120.500 0.051 0.000 2.120 98 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 98 R C 2.787 179.135 176.300 0.080 0.000 1.123 98 R CA 1.107 57.242 56.100 0.059 0.000 0.975 98 R CB -0.862 29.468 30.300 0.049 0.000 0.866 98 R HN 0.416 nan 8.270 nan 0.000 0.446 99 V N 0.091 120.030 119.914 0.042 0.000 2.427 99 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 99 V C 1.936 178.177 176.094 0.245 0.000 1.051 99 V CA 1.393 63.767 62.300 0.123 0.000 1.048 99 V CB -0.626 31.172 31.823 -0.042 0.000 0.666 99 V HN 0.147 nan 8.190 nan 0.000 0.456 100 Y N 0.620 120.981 120.300 0.101 0.000 2.200 100 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 100 Y C 2.589 178.480 175.900 -0.015 0.000 1.137 100 Y CA 1.172 59.268 58.100 -0.007 0.000 1.163 100 Y CB -0.591 37.734 38.460 -0.224 0.000 0.988 100 Y HN 0.318 nan 8.280 nan 0.000 0.518 101 E N -0.058 120.243 120.200 0.168 0.000 2.118 101 E HA -0.250 4.099 4.350 -0.000 0.000 0.195 101 E C 1.856 178.505 176.600 0.082 0.000 0.992 101 E CA 1.378 57.829 56.400 0.086 0.000 0.804 101 E CB 0.017 29.758 29.700 0.069 0.000 0.741 101 E HN 0.591 nan 8.360 nan 0.000 0.458 102 Q N -1.289 118.571 119.800 0.100 0.000 2.269 102 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 102 Q C 1.347 177.272 176.000 -0.126 0.000 0.946 102 Q CA 0.731 56.510 55.803 -0.040 0.000 0.877 102 Q CB 0.230 28.886 28.738 -0.137 0.000 0.963 102 Q HN 0.294 nan 8.270 nan 0.000 0.472 103 F N -0.721 119.272 119.950 0.073 0.000 2.717 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 103 F C 1.653 177.516 175.800 0.105 0.000 1.117 103 F CA -0.202 57.851 58.000 0.088 0.000 1.361 103 F CB 0.029 39.090 39.000 0.101 0.000 1.112 103 F HN 0.014 nan 8.300 nan 0.000 0.594 104 L N 1.922 123.300 121.223 0.258 0.000 2.010 104 L HA -0.192 4.148 4.340 -0.000 0.000 0.219 104 L C -0.633 176.378 176.870 0.234 0.000 1.077 104 L CA 2.546 57.506 54.840 0.201 0.000 0.773 104 L CB -1.842 40.279 42.059 0.103 0.000 0.892 104 L HN -0.049 nan 8.230 nan 0.000 0.436 105 P HA -0.202 nan 4.420 nan 0.000 0.216 105 P C 1.585 178.967 177.300 0.137 0.000 1.153 105 P CA 1.713 64.894 63.100 0.136 0.000 0.858 105 P CB -0.015 31.730 31.700 0.075 0.000 0.789 106 K N -0.598 119.887 120.400 0.142 0.000 2.155 106 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 106 K C 0.742 177.460 176.600 0.197 0.000 1.052 106 K CA 0.214 56.589 56.287 0.148 0.000 0.948 106 K CB -0.447 32.144 32.500 0.152 0.000 0.728 106 K HN 0.018 nan 8.250 nan 0.000 0.448 107 A N 1.001 123.979 122.820 0.262 0.000 2.540 107 A HA -0.034 4.286 4.320 -0.000 0.000 0.239 107 A C 0.362 178.144 177.584 0.329 0.000 1.061 107 A CA 0.224 52.440 52.037 0.298 0.000 0.758 107 A CB 0.352 19.547 19.000 0.325 0.000 0.991 107 A HN 0.283 nan 8.150 nan 0.000 0.502 108 Q N 0.234 120.201 119.800 0.279 0.000 2.189 108 Q HA 0.227 4.567 4.340 -0.000 0.000 0.223 108 Q C -0.251 175.947 176.000 0.330 0.000 0.828 108 Q CA 0.454 56.396 55.803 0.231 0.000 0.967 108 Q CB 0.607 29.419 28.738 0.123 0.000 1.139 108 Q HN 0.781 nan 8.270 nan 0.000 0.497 109 K N 0.223 120.854 120.400 0.384 0.000 2.557 109 K HA 0.484 4.804 4.320 -0.000 0.000 0.261 109 K C -1.731 174.923 176.600 0.091 0.000 0.932 109 K CA -0.368 56.072 56.287 0.255 0.000 0.829 109 K CB 1.430 33.996 32.500 0.111 0.000 1.358 109 K HN -0.052 nan 8.250 nan 0.000 0.430 110 L N 4.002 125.157 121.223 -0.114 0.000 2.381 110 L HA 0.480 4.819 4.340 -0.000 0.000 0.274 110 L C -1.364 175.374 176.870 -0.220 0.000 0.988 110 L CA -0.946 53.758 54.840 -0.227 0.000 0.824 110 L CB 1.490 43.204 42.059 -0.575 0.000 1.263 110 L HN 0.621 nan 8.230 nan 0.000 0.410 111 Y N 4.189 124.469 120.300 -0.033 0.000 2.587 111 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 111 Y C -0.149 175.793 175.900 0.070 0.000 0.980 111 Y CA -0.410 57.751 58.100 0.102 0.000 1.272 111 Y CB 0.947 39.444 38.460 0.063 0.000 1.094 111 Y HN 0.321 nan 8.280 nan 0.000 0.503 112 L N 2.762 124.048 121.223 0.104 0.000 2.325 112 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 112 L C -0.141 176.645 176.870 -0.140 0.000 1.023 112 L CA -0.689 54.038 54.840 -0.188 0.000 0.811 112 L CB 1.954 43.694 42.059 -0.532 0.000 1.249 112 L HN 0.393 nan 8.230 nan 0.000 0.431 113 T N 0.965 115.384 114.554 -0.225 0.000 2.864 113 T HA 0.324 4.674 4.350 -0.000 0.000 0.310 113 T C -0.460 174.058 174.700 -0.303 0.000 1.040 113 T CA -0.560 61.468 62.100 -0.119 0.000 0.977 113 T CB 0.060 68.949 68.868 0.036 0.000 0.976 113 T HN 0.323 nan 8.240 nan 0.000 0.459 114 H N 3.769 122.812 119.070 -0.044 0.000 2.723 114 H HA 0.369 4.925 4.556 -0.000 0.000 0.294 114 H C -0.083 175.188 175.328 -0.095 0.000 1.079 114 H CA -0.222 55.788 56.048 -0.063 0.000 1.411 114 H CB 0.739 30.488 29.762 -0.021 0.000 1.439 114 H HN 0.485 nan 8.280 nan 0.000 0.474 115 I N 2.486 122.999 120.570 -0.094 0.000 2.378 115 I HA 0.006 4.176 4.170 -0.000 0.000 0.291 115 I C 0.665 176.736 176.117 -0.077 0.000 0.992 115 I CA -0.606 60.567 61.300 -0.211 0.000 1.154 115 I CB 1.658 39.233 38.000 -0.708 0.000 1.315 115 I HN 0.412 nan 8.210 nan 0.000 0.448 116 D N 6.464 126.878 120.400 0.023 0.000 2.608 116 D HA 0.340 4.980 4.640 -0.000 0.000 0.224 116 D C -0.507 175.906 176.300 0.189 0.000 1.123 116 D CA 0.158 54.221 54.000 0.105 0.000 1.030 116 D CB 0.278 41.158 40.800 0.134 0.000 1.093 116 D HN 0.594 nan 8.370 nan 0.000 0.497 117 A N 2.848 125.754 122.820 0.143 0.000 2.375 117 A HA 0.275 4.595 4.320 -0.000 0.000 0.291 117 A C -0.013 177.687 177.584 0.192 0.000 1.160 117 A CA -0.728 51.448 52.037 0.232 0.000 0.747 117 A CB 1.081 20.191 19.000 0.184 0.000 1.170 117 A HN 0.210 nan 8.150 nan 0.000 0.458 118 E N 2.404 122.708 120.200 0.172 0.000 1.941 118 E HA 0.394 4.743 4.350 -0.000 0.000 0.275 118 E C -0.680 175.996 176.600 0.127 0.000 1.113 118 E CA 0.111 56.590 56.400 0.132 0.000 0.878 118 E CB 0.640 30.401 29.700 0.103 0.000 1.070 118 E HN 0.679 nan 8.360 nan 0.000 0.399 119 V N 1.150 121.138 119.914 0.122 0.000 2.962 119 V HA 0.501 4.621 4.120 -0.000 0.000 0.313 119 V C -0.393 175.743 176.094 0.069 0.000 1.099 119 V CA -1.294 61.059 62.300 0.088 0.000 0.971 119 V CB 1.802 33.670 31.823 0.075 0.000 1.028 119 V HN 0.543 nan 8.190 nan 0.000 0.430 120 E N 2.657 122.886 120.200 0.049 0.000 2.194 120 E HA 0.647 4.997 4.350 -0.000 0.000 0.284 120 E C 0.328 176.940 176.600 0.020 0.000 1.035 120 E CA -0.121 56.312 56.400 0.055 0.000 0.836 120 E CB 1.184 30.915 29.700 0.052 0.000 1.070 120 E HN 1.120 nan 8.360 nan 0.000 0.401 121 G N 2.048 110.854 108.800 0.011 0.000 2.537 121 G HA2 0.155 4.115 3.960 -0.000 0.000 0.297 121 G HA3 0.155 4.115 3.960 -0.000 0.000 0.297 121 G C -0.223 174.661 174.900 -0.027 0.000 1.310 121 G CA -0.090 44.952 45.100 -0.097 0.000 1.027 121 G HN 0.702 nan 8.290 nan 0.000 0.505 122 D N -2.550 117.808 120.400 -0.071 0.000 2.602 122 D HA 0.107 4.747 4.640 -0.000 0.000 0.284 122 D C 1.088 177.414 176.300 0.043 0.000 1.065 122 D CA 1.048 55.051 54.000 0.005 0.000 0.923 122 D CB 0.651 41.435 40.800 -0.026 0.000 1.373 122 D HN 0.550 nan 8.370 nan 0.000 0.492 123 T N -1.619 112.910 114.554 -0.041 0.000 2.893 123 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 123 T C -0.567 174.072 174.700 -0.101 0.000 1.028 123 T CA -0.862 61.269 62.100 0.052 0.000 0.995 123 T CB 1.923 70.830 68.868 0.064 0.000 1.051 123 T HN 0.061 nan 8.240 nan 0.000 0.470 124 H N 0.531 119.692 119.070 0.151 0.000 2.834 124 H HA 0.459 5.015 4.556 -0.000 0.000 0.369 124 H C -1.303 174.187 175.328 0.269 0.000 1.174 124 H CA -0.768 55.401 56.048 0.200 0.000 1.165 124 H CB 2.032 31.891 29.762 0.162 0.000 1.820 124 H HN 0.611 nan 8.280 nan 0.000 0.558 125 F N 4.043 124.137 119.950 0.240 0.000 2.412 125 F HA 0.201 4.728 4.527 -0.000 0.000 0.348 125 F C -1.880 174.032 175.800 0.187 0.000 1.102 125 F CA -1.783 56.310 58.000 0.155 0.000 1.196 125 F CB 0.805 39.825 39.000 0.035 0.000 1.144 125 F HN 0.268 nan 8.300 nan 0.000 0.541 126 P HA -0.050 nan 4.420 nan 0.000 0.269 126 P C -0.835 176.606 177.300 0.234 0.000 1.217 126 P CA -0.123 63.021 63.100 0.073 0.000 0.783 126 P CB 0.636 32.315 31.700 -0.034 0.000 0.898 127 D N 0.752 121.267 120.400 0.192 0.000 2.382 127 D HA 0.142 4.782 4.640 -0.000 0.000 0.245 127 D C -0.596 175.855 176.300 0.252 0.000 1.120 127 D CA 0.481 54.586 54.000 0.176 0.000 0.890 127 D CB 0.112 40.949 40.800 0.061 0.000 1.201 127 D HN 0.302 nan 8.370 nan 0.000 0.433 128 Y N -2.056 118.348 120.300 0.172 0.000 2.386 128 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 128 Y C -0.144 175.926 175.900 0.283 0.000 1.002 128 Y CA -1.311 56.938 58.100 0.249 0.000 1.068 128 Y CB -0.105 38.436 38.460 0.135 0.000 1.203 128 Y HN 0.227 nan 8.280 nan 0.000 0.443 129 E N 4.683 125.059 120.200 0.293 0.000 2.366 129 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 129 E C -2.312 174.479 176.600 0.318 0.000 1.015 129 E CA -1.990 54.516 56.400 0.175 0.000 0.906 129 E CB 0.004 29.786 29.700 0.137 0.000 0.979 129 E HN 0.649 nan 8.360 nan 0.000 0.443 130 P HA -0.055 nan 4.420 nan 0.000 0.234 130 P C 0.434 177.848 177.300 0.190 0.000 1.162 130 P CA 1.546 64.757 63.100 0.185 0.000 0.759 130 P CB -0.118 31.612 31.700 0.050 0.000 0.813 131 D N -0.583 119.911 120.400 0.156 0.000 2.503 131 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 131 D C 0.749 177.064 176.300 0.026 0.000 1.183 131 D CA -0.136 53.915 54.000 0.084 0.000 0.827 131 D CB -0.079 40.749 40.800 0.047 0.000 1.034 131 D HN 0.058 nan 8.370 nan 0.000 0.510 132 D N -1.277 119.120 120.400 -0.006 0.000 2.433 132 D HA 0.145 4.785 4.640 -0.000 0.000 0.211 132 D C -0.267 175.682 176.300 -0.584 0.000 1.114 132 D CA -0.113 53.718 54.000 -0.283 0.000 0.837 132 D CB 0.377 40.950 40.800 -0.377 0.000 0.984 132 D HN 0.620 nan 8.370 nan 0.000 0.505 133 W N 1.503 122.874 121.300 0.118 0.000 2.702 133 W HA 0.392 5.052 4.660 -0.000 0.000 0.331 133 W C 0.045 176.623 176.519 0.098 0.000 1.049 133 W CA -0.863 56.557 57.345 0.125 0.000 1.230 133 W CB 2.002 31.587 29.460 0.208 0.000 1.408 133 W HN -0.340 nan 8.180 nan 0.000 0.492 134 E N 1.906 122.284 120.200 0.297 0.000 2.165 134 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 134 E C -0.733 175.991 176.600 0.207 0.000 0.889 134 E CA -0.412 56.103 56.400 0.193 0.000 0.756 134 E CB 1.619 31.388 29.700 0.115 0.000 1.131 134 E HN 0.261 nan 8.360 nan 0.000 0.411 135 S N 3.297 119.103 115.700 0.177 0.000 2.455 135 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 135 S C 0.783 175.467 174.600 0.140 0.000 1.216 135 S CA -0.433 57.863 58.200 0.160 0.000 1.055 135 S CB 0.407 63.684 63.200 0.128 0.000 0.939 135 S HN 0.487 nan 8.310 nan 0.000 0.494 136 V N 3.617 123.632 119.914 0.167 0.000 3.578 136 V HA 0.589 4.709 4.120 -0.000 0.000 0.290 136 V C -0.181 176.083 176.094 0.282 0.000 1.376 136 V CA -0.223 62.181 62.300 0.174 0.000 1.083 136 V CB -0.952 30.955 31.823 0.140 0.000 0.911 136 V HN 0.709 nan 8.190 nan 0.000 0.433 137 F N -0.373 119.630 119.950 0.088 0.000 2.690 137 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 137 F C -1.063 174.807 175.800 0.117 0.000 1.111 137 F CA -0.151 57.916 58.000 0.111 0.000 1.003 137 F CB 1.668 40.759 39.000 0.151 0.000 1.283 137 F HN -0.128 nan 8.300 nan 0.000 0.442 138 S N 3.894 119.233 115.700 -0.600 0.000 2.543 138 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 138 S C -1.716 172.533 174.600 -0.585 0.000 1.148 138 S CA -0.720 57.251 58.200 -0.381 0.000 0.914 138 S CB 2.134 65.230 63.200 -0.173 0.000 1.096 138 S HN 0.658 nan 8.310 nan 0.000 0.471 139 E N 2.213 122.228 120.200 -0.309 0.000 2.466 139 E HA 0.253 4.603 4.350 -0.000 0.000 0.308 139 E C -1.757 174.724 176.600 -0.199 0.000 0.933 139 E CA -0.337 55.920 56.400 -0.238 0.000 0.800 139 E CB 0.807 30.470 29.700 -0.063 0.000 1.434 139 E HN 0.494 nan 8.360 nan 0.000 0.389 140 F N 4.556 124.254 119.950 -0.421 0.000 2.396 140 F HA 0.400 4.927 4.527 -0.000 0.000 0.343 140 F C -0.591 174.757 175.800 -0.753 0.000 1.104 140 F CA 0.095 57.810 58.000 -0.476 0.000 1.161 140 F CB 0.610 39.405 39.000 -0.342 0.000 1.146 140 F HN 0.432 nan 8.300 nan 0.000 0.522 141 H N 4.058 122.138 119.070 -1.650 0.000 2.679 141 H HA 0.217 4.773 4.556 -0.000 0.000 0.360 141 H C -0.929 173.402 175.328 -1.662 0.000 1.105 141 H CA -0.874 54.274 56.048 -1.501 0.000 1.196 141 H CB 1.823 30.635 29.762 -1.583 0.000 1.636 141 H HN 0.555 nan 8.280 nan 0.000 0.531 142 D N 0.854 120.776 120.400 -0.796 0.000 2.358 142 D HA 0.284 4.924 4.640 -0.000 0.000 0.244 142 D C 0.269 176.404 176.300 -0.275 0.000 1.163 142 D CA -0.296 53.424 54.000 -0.467 0.000 0.945 142 D CB 1.225 41.921 40.800 -0.174 0.000 1.152 142 D HN 0.612 nan 8.370 nan 0.000 0.451 143 A N 1.376 124.119 122.820 -0.128 0.000 2.445 143 A HA 0.401 4.721 4.320 -0.000 0.000 0.242 143 A C 0.034 177.613 177.584 -0.007 0.000 1.075 143 A CA -0.093 51.937 52.037 -0.011 0.000 0.777 143 A CB 0.233 19.224 19.000 -0.013 0.000 1.013 143 A HN 0.628 nan 8.150 nan 0.000 0.493 144 D N -0.469 119.948 120.400 0.027 0.000 2.867 144 D HA 0.538 5.178 4.640 -0.000 0.000 0.308 144 D C 0.792 177.105 176.300 0.022 0.000 1.202 144 D CA 0.063 54.075 54.000 0.019 0.000 1.035 144 D CB 0.433 41.247 40.800 0.024 0.000 1.427 144 D HN 0.459 nan 8.370 nan 0.000 0.570 145 A N -0.973 121.859 122.820 0.020 0.000 2.024 145 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 145 A C 1.756 179.354 177.584 0.023 0.000 1.164 145 A CA 1.708 53.756 52.037 0.019 0.000 0.643 145 A CB -0.693 18.317 19.000 0.017 0.000 0.806 145 A HN 0.513 nan 8.150 nan 0.000 0.451 146 Q N -1.077 118.740 119.800 0.029 0.000 2.378 146 Q HA 0.124 4.464 4.340 -0.000 0.000 0.229 146 Q C -0.397 175.623 176.000 0.032 0.000 0.882 146 Q CA -0.041 55.779 55.803 0.029 0.000 0.936 146 Q CB 0.329 29.083 28.738 0.026 0.000 1.092 146 Q HN 0.573 nan 8.270 nan 0.000 0.535 147 N N 0.760 119.485 118.700 0.042 0.000 2.372 147 N HA 0.086 4.826 4.740 -0.000 0.000 0.291 147 N C 0.462 176.018 175.510 0.077 0.000 1.024 147 N CA 0.093 53.172 53.050 0.048 0.000 0.873 147 N CB 1.942 40.460 38.487 0.052 0.000 1.206 147 N HN 0.041 nan 8.380 nan 0.000 0.486 148 S N 1.080 116.854 115.700 0.124 0.000 2.406 148 S HA -0.033 4.436 4.470 -0.000 0.000 0.228 148 S C 0.348 174.957 174.600 0.015 0.000 1.020 148 S CA 0.893 59.166 58.200 0.121 0.000 0.965 148 S CB -0.148 63.214 63.200 0.270 0.000 0.798 148 S HN 0.606 nan 8.310 nan 0.000 0.488 149 H N 0.394 119.484 119.070 0.033 0.000 2.797 149 H HA 0.691 5.247 4.556 -0.000 0.000 0.372 149 H C -0.326 175.038 175.328 0.061 0.000 1.168 149 H CA -0.624 55.438 56.048 0.023 0.000 1.163 149 H CB 1.558 31.302 29.762 -0.029 0.000 1.778 149 H HN 0.061 nan 8.280 nan 0.000 0.551 150 S N 0.797 116.563 115.700 0.111 0.000 2.614 150 S HA 0.431 4.901 4.470 -0.000 0.000 0.265 150 S C -1.088 173.483 174.600 -0.048 0.000 1.303 150 S CA -0.468 57.660 58.200 -0.121 0.000 1.000 150 S CB 0.203 63.347 63.200 -0.094 0.000 0.935 150 S HN 0.584 nan 8.310 nan 0.000 0.551 151 Y N -2.296 117.746 120.300 -0.431 0.000 2.604 151 Y HA 0.630 5.180 4.550 -0.000 0.000 0.331 151 Y C -1.004 174.637 175.900 -0.430 0.000 1.158 151 Y CA -1.532 56.338 58.100 -0.383 0.000 1.056 151 Y CB 0.367 38.535 38.460 -0.487 0.000 1.330 151 Y HN 0.713 nan 8.280 nan 0.000 0.457 152 C N 3.712 122.934 119.300 -0.130 0.000 2.396 152 C HA 0.800 5.260 4.460 -0.000 0.000 0.321 152 C C -1.180 173.800 174.990 -0.017 0.000 1.233 152 C CA -0.746 58.218 59.018 -0.089 0.000 1.440 152 C CB -0.668 27.159 27.740 0.144 0.000 2.110 152 C HN 0.640 nan 8.230 nan 0.000 0.473 153 F N 3.824 123.730 119.950 -0.072 0.000 2.384 153 F HA 0.652 5.179 4.527 -0.000 0.000 0.338 153 F C 0.517 176.321 175.800 0.007 0.000 1.103 153 F CA -0.040 57.782 58.000 -0.297 0.000 1.157 153 F CB 0.813 39.387 39.000 -0.711 0.000 1.167 153 F HN 0.677 nan 8.300 nan 0.000 0.529 154 E N 2.720 123.127 120.200 0.345 0.000 2.375 154 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 154 E C -1.910 174.918 176.600 0.381 0.000 0.972 154 E CA -0.535 56.104 56.400 0.399 0.000 0.782 154 E CB 2.126 32.033 29.700 0.346 0.000 1.229 154 E HN 0.547 nan 8.360 nan 0.000 0.439 155 I N 3.906 124.675 120.570 0.331 0.000 2.499 155 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 155 I C -1.228 174.943 176.117 0.091 0.000 1.048 155 I CA -0.876 60.478 61.300 0.090 0.000 1.062 155 I CB 1.378 39.357 38.000 -0.034 0.000 1.238 155 I HN 0.342 nan 8.210 nan 0.000 0.426 156 L N 5.778 127.020 121.223 0.031 0.000 2.341 156 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 156 L C -0.355 176.689 176.870 0.290 0.000 1.009 156 L CA -0.446 54.502 54.840 0.180 0.000 0.819 156 L CB 1.761 43.950 42.059 0.217 0.000 1.323 156 L HN 0.496 nan 8.230 nan 0.000 0.425 157 E N 0.937 121.362 120.200 0.376 0.000 2.312 157 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 157 E C -0.967 175.765 176.600 0.220 0.000 0.894 157 E CA -1.116 55.476 56.400 0.321 0.000 0.773 157 E CB 2.087 31.869 29.700 0.138 0.000 1.241 157 E HN 0.340 nan 8.360 nan 0.000 0.432 158 R N 2.004 122.451 120.500 -0.089 0.000 2.489 158 R HA 0.169 4.509 4.340 -0.000 0.000 0.287 158 R C 0.378 176.526 176.300 -0.254 0.000 1.053 158 R CA 0.193 55.968 56.100 -0.541 0.000 1.036 158 R CB 0.538 30.514 30.300 -0.540 0.000 0.966 158 R HN 0.331 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.335 120.500 -0.275 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.016 56.100 -0.139 0.000 0.921 159 R CB 0.000 30.237 30.300 -0.106 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535