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 1dyi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 I N 1.946 122.583 120.570 0.112 0.000 2.377 2 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 2 I C -0.430 175.782 176.117 0.159 0.000 0.987 2 I CA -0.439 60.939 61.300 0.129 0.000 1.185 2 I CB 2.202 40.315 38.000 0.188 0.000 1.341 2 I HN 0.672 nan 8.210 nan 0.000 0.455 3 S N 5.950 121.734 115.700 0.141 0.000 2.568 3 S HA 0.717 5.187 4.470 -0.000 0.000 0.293 3 S C -0.908 173.797 174.600 0.175 0.000 1.089 3 S CA -0.582 57.743 58.200 0.208 0.000 0.945 3 S CB 2.059 65.441 63.200 0.304 0.000 1.077 3 S HN 0.207 nan 8.310 nan 0.000 0.485 4 L N 2.083 123.446 121.223 0.233 0.000 2.346 4 L HA 0.665 5.004 4.340 -0.000 0.000 0.274 4 L C -0.623 176.395 176.870 0.247 0.000 1.007 4 L CA -0.343 54.653 54.840 0.260 0.000 0.818 4 L CB 1.484 43.732 42.059 0.315 0.000 1.284 4 L HN 0.681 nan 8.230 nan 0.000 0.424 5 I N 2.213 122.933 120.570 0.250 0.000 2.533 5 I HA 0.877 5.047 4.170 -0.000 0.000 0.290 5 I C -1.033 175.235 176.117 0.251 0.000 1.056 5 I CA -0.112 61.305 61.300 0.195 0.000 1.057 5 I CB 1.486 39.500 38.000 0.024 0.000 1.240 5 I HN 0.726 nan 8.210 nan 0.000 0.423 6 A N 5.235 128.107 122.820 0.087 0.000 2.601 6 A HA 0.885 5.205 4.320 -0.000 0.000 0.291 6 A C -1.731 175.836 177.584 -0.029 0.000 1.075 6 A CA -0.392 51.667 52.037 0.037 0.000 0.671 6 A CB 1.424 20.225 19.000 -0.333 0.000 1.277 6 A HN 0.990 nan 8.150 nan 0.000 0.417 7 A N 0.627 123.469 122.820 0.037 0.000 2.287 7 A HA 0.714 5.034 4.320 -0.000 0.000 0.317 7 A C -1.323 176.248 177.584 -0.022 0.000 1.220 7 A CA -0.272 51.756 52.037 -0.015 0.000 0.835 7 A CB 0.199 19.235 19.000 0.059 0.000 1.180 7 A HN 0.866 nan 8.150 nan 0.000 0.500 8 L N 2.033 123.178 121.223 -0.129 0.000 2.362 8 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 8 L C 0.741 177.608 176.870 -0.005 0.000 0.998 8 L CA 0.058 54.879 54.840 -0.033 0.000 0.820 8 L CB 1.427 43.451 42.059 -0.058 0.000 1.270 8 L HN 0.844 nan 8.230 nan 0.000 0.415 9 A N 2.851 125.733 122.820 0.105 0.000 2.301 9 A HA 0.691 5.011 4.320 -0.000 0.000 0.287 9 A C -0.020 177.630 177.584 0.110 0.000 1.274 9 A CA -0.540 51.564 52.037 0.111 0.000 0.865 9 A CB 0.286 19.453 19.000 0.278 0.000 1.324 9 A HN 0.394 nan 8.150 nan 0.000 0.508 10 V N 1.117 121.096 119.914 0.108 0.000 2.901 10 V HA 0.093 4.212 4.120 -0.000 0.000 0.307 10 V C 0.327 176.495 176.094 0.122 0.000 1.084 10 V CA 1.477 63.839 62.300 0.102 0.000 1.184 10 V CB 0.148 32.025 31.823 0.090 0.000 0.941 10 V HN 0.977 nan 8.190 nan 0.000 0.493 11 D N 2.276 122.752 120.400 0.127 0.000 3.041 11 D HA -0.207 4.433 4.640 -0.000 0.000 0.220 11 D C 0.926 177.374 176.300 0.246 0.000 1.157 11 D CA 1.135 55.236 54.000 0.169 0.000 0.876 11 D CB -0.876 40.036 40.800 0.187 0.000 1.107 11 D HN 0.854 nan 8.370 nan 0.000 0.422 12 R N -2.753 117.870 120.500 0.205 0.000 3.875 12 R HA -0.216 4.124 4.340 -0.000 0.000 0.321 12 R C -0.110 176.284 176.300 0.158 0.000 1.196 12 R CA 0.817 57.059 56.100 0.237 0.000 0.868 12 R CB -2.035 28.469 30.300 0.340 0.000 1.333 12 R HN 0.219 nan 8.270 nan 0.000 0.522 13 V N 2.161 122.092 119.914 0.028 0.000 2.572 13 V HA 0.014 4.134 4.120 -0.000 0.000 0.291 13 V C 1.861 177.964 176.094 0.014 0.000 1.039 13 V CA 1.073 63.255 62.300 -0.197 0.000 1.055 13 V CB 0.882 32.625 31.823 -0.133 0.000 0.969 13 V HN 0.369 nan 8.190 nan 0.000 0.482 14 I N 1.780 122.354 120.570 0.006 0.000 4.312 14 I HA 0.653 4.822 4.170 -0.000 0.000 0.324 14 I C 0.776 176.945 176.117 0.088 0.000 1.298 14 I CA 0.315 61.699 61.300 0.141 0.000 1.231 14 I CB 0.772 38.932 38.000 0.267 0.000 1.152 14 I HN 0.616 nan 8.210 nan 0.000 0.421 15 G N 1.137 109.933 108.800 -0.005 0.000 2.704 15 G HA2 0.687 4.646 3.960 -0.000 0.000 0.293 15 G HA3 0.687 4.646 3.960 -0.000 0.000 0.293 15 G C -1.466 173.388 174.900 -0.077 0.000 1.421 15 G CA -0.640 44.435 45.100 -0.042 0.000 0.870 15 G HN 0.017 nan 8.290 nan 0.000 0.492 16 M N -0.657 118.886 119.600 -0.095 0.000 2.788 16 M HA 0.337 4.816 4.480 -0.000 0.000 0.291 16 M C 1.069 177.333 176.300 -0.059 0.000 1.213 16 M CA -0.718 54.533 55.300 -0.081 0.000 0.768 16 M CB 2.309 34.834 32.600 -0.125 0.000 1.766 16 M HN 0.694 nan 8.290 nan 0.000 0.460 17 E N 0.306 120.479 120.200 -0.045 0.000 2.150 17 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 17 E C 0.016 176.589 176.600 -0.046 0.000 0.985 17 E CA 0.821 57.201 56.400 -0.033 0.000 0.814 17 E CB 0.011 29.698 29.700 -0.020 0.000 0.752 17 E HN 0.392 nan 8.360 nan 0.000 0.466 18 N N 0.091 118.750 118.700 -0.068 0.000 2.813 18 N HA 0.404 5.144 4.740 -0.000 0.000 0.320 18 N C -0.578 174.857 175.510 -0.125 0.000 1.315 18 N CA -0.486 52.515 53.050 -0.081 0.000 0.871 18 N CB 0.668 39.111 38.487 -0.074 0.000 1.241 18 N HN 0.043 nan 8.380 nan 0.000 0.602 19 A N 0.718 123.457 122.820 -0.135 0.000 2.520 19 A HA 0.144 4.464 4.320 -0.000 0.000 0.235 19 A C 0.558 177.965 177.584 -0.295 0.000 1.065 19 A CA 0.060 51.982 52.037 -0.192 0.000 0.764 19 A CB -0.199 18.705 19.000 -0.159 0.000 1.002 19 A HN 0.470 nan 8.150 nan 0.000 0.502 20 M N 2.773 122.081 119.600 -0.486 0.000 2.239 20 M HA 0.163 4.642 4.480 -0.000 0.000 0.348 20 M C -1.758 174.090 176.300 -0.753 0.000 1.239 20 M CA -2.185 52.605 55.300 -0.850 0.000 1.114 20 M CB -0.188 31.399 32.600 -1.689 0.000 1.641 20 M HN 0.396 nan 8.290 nan 0.000 0.453 21 P HA 0.130 nan 4.420 nan 0.000 0.238 21 P C -1.461 175.846 177.300 0.013 0.000 1.714 21 P CA 0.168 63.148 63.100 -0.201 0.000 0.908 21 P CB -0.869 30.798 31.700 -0.054 0.000 1.893 22 W N -1.105 120.183 121.300 -0.019 0.000 3.074 22 W HA 0.584 5.244 4.660 -0.000 0.000 0.332 22 W C -1.752 174.774 176.519 0.011 0.000 1.253 22 W CA -1.417 55.937 57.345 0.015 0.000 1.180 22 W CB 0.034 29.332 29.460 -0.269 0.000 1.445 22 W HN -0.220 nan 8.180 nan 0.000 0.573 23 N N 1.560 120.505 118.700 0.407 0.000 2.577 23 N HA 0.453 5.193 4.740 -0.000 0.000 0.275 23 N C -1.920 173.669 175.510 0.132 0.000 1.091 23 N CA -0.454 52.732 53.050 0.228 0.000 0.843 23 N CB 0.767 39.338 38.487 0.141 0.000 1.295 23 N HN 0.654 nan 8.380 nan 0.000 0.530 24 L N 5.238 126.504 121.223 0.072 0.000 2.495 24 L HA 0.438 4.778 4.340 -0.000 0.000 0.248 24 L C -1.461 175.340 176.870 -0.114 0.000 1.229 24 L CA -1.483 53.281 54.840 -0.126 0.000 0.942 24 L CB 1.740 43.601 42.059 -0.330 0.000 1.242 24 L HN 0.316 nan 8.230 nan 0.000 0.484 25 P HA -0.190 nan 4.420 nan 0.000 0.218 25 P C 1.463 178.736 177.300 -0.046 0.000 1.148 25 P CA 1.188 64.268 63.100 -0.033 0.000 0.822 25 P CB 0.425 32.117 31.700 -0.013 0.000 0.784 26 A N -0.037 122.712 122.820 -0.119 0.000 2.015 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 26 A C 2.152 179.761 177.584 0.041 0.000 1.163 26 A CA 1.944 53.947 52.037 -0.056 0.000 0.646 26 A CB -1.445 17.491 19.000 -0.106 0.000 0.806 26 A HN 0.163 nan 8.150 nan 0.000 0.448 27 D N -0.236 120.104 120.400 -0.099 0.000 2.149 27 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 27 D C 1.784 178.192 176.300 0.181 0.000 0.972 27 D CA 0.922 54.971 54.000 0.081 0.000 0.835 27 D CB -0.178 40.539 40.800 -0.139 0.000 0.966 27 D HN 0.396 nan 8.370 nan 0.000 0.476 28 L N -0.026 121.245 121.223 0.081 0.000 2.093 28 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 28 L C 2.524 179.487 176.870 0.156 0.000 1.085 28 L CA 1.036 55.940 54.840 0.106 0.000 0.755 28 L CB -0.422 41.657 42.059 0.035 0.000 0.904 28 L HN 0.087 nan 8.230 nan 0.000 0.435 29 A N -0.321 122.568 122.820 0.115 0.000 1.930 29 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 29 A C 2.156 179.801 177.584 0.101 0.000 1.175 29 A CA 1.298 53.390 52.037 0.092 0.000 0.627 29 A CB -0.934 18.111 19.000 0.075 0.000 0.815 29 A HN 0.712 nan 8.150 nan 0.000 0.443 30 W N -0.199 121.037 121.300 -0.105 0.000 2.358 30 W HA -0.227 4.433 4.660 -0.000 0.000 0.303 30 W C 1.809 178.229 176.519 -0.166 0.000 1.208 30 W CA 1.656 58.843 57.345 -0.263 0.000 1.274 30 W CB -0.536 28.576 29.460 -0.579 0.000 1.138 30 W HN 0.394 nan 8.180 nan 0.000 0.515 31 F N 2.297 122.203 119.950 -0.074 0.000 2.095 31 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 31 F C 2.670 178.319 175.800 -0.252 0.000 1.104 31 F CA 2.955 60.844 58.000 -0.186 0.000 1.232 31 F CB -0.735 38.252 39.000 -0.021 0.000 0.987 31 F HN -0.233 nan 8.300 nan 0.000 0.475 32 K N 0.463 120.869 120.400 0.010 0.000 2.057 32 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 32 K C 2.504 178.944 176.600 -0.267 0.000 1.049 32 K CA 1.491 57.708 56.287 -0.116 0.000 0.931 32 K CB -0.344 32.165 32.500 0.015 0.000 0.714 32 K HN 0.299 nan 8.250 nan 0.000 0.440 33 R N 0.428 120.768 120.500 -0.265 0.000 2.120 33 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 33 R C 1.213 177.248 176.300 -0.442 0.000 1.123 33 R CA 1.632 57.554 56.100 -0.297 0.000 0.975 33 R CB -0.130 30.012 30.300 -0.264 0.000 0.866 33 R HN 0.246 nan 8.270 nan 0.000 0.446 34 N N -0.269 118.034 118.700 -0.663 0.000 2.422 34 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 34 N C 0.913 175.975 175.510 -0.747 0.000 1.080 34 N CA 1.422 53.986 53.050 -0.810 0.000 0.893 34 N CB 0.766 38.517 38.487 -1.225 0.000 0.973 34 N HN 0.458 nan 8.380 nan 0.000 0.456 35 T N -2.566 111.578 114.554 -0.685 0.000 2.971 35 T HA 0.183 4.533 4.350 -0.000 0.000 0.252 35 T C 0.699 175.173 174.700 -0.377 0.000 1.022 35 T CA -0.387 61.353 62.100 -0.600 0.000 0.980 35 T CB 0.115 68.492 68.868 -0.818 0.000 1.044 35 T HN -0.149 nan 8.240 nan 0.000 0.501 36 L N 3.574 124.608 121.223 -0.315 0.000 2.559 36 L HA 0.131 4.471 4.340 -0.000 0.000 0.282 36 L C 0.123 176.890 176.870 -0.173 0.000 1.232 36 L CA 1.170 55.888 54.840 -0.203 0.000 0.885 36 L CB -0.561 41.397 42.059 -0.168 0.000 1.131 36 L HN 0.380 nan 8.230 nan 0.000 0.498 37 D N 1.934 122.256 120.400 -0.129 0.000 2.981 37 D HA -0.205 4.435 4.640 -0.000 0.000 0.223 37 D C -0.135 176.096 176.300 -0.115 0.000 1.151 37 D CA 0.887 54.824 54.000 -0.106 0.000 0.827 37 D CB -0.816 39.929 40.800 -0.091 0.000 1.101 37 D HN 0.606 nan 8.370 nan 0.000 0.426 38 K N -0.272 120.045 120.400 -0.139 0.000 2.443 38 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 38 K C -2.747 173.776 176.600 -0.128 0.000 0.972 38 K CA -1.735 54.469 56.287 -0.138 0.000 0.833 38 K CB 2.692 35.082 32.500 -0.182 0.000 1.317 38 K HN -0.234 nan 8.250 nan 0.000 0.441 39 P HA 0.117 nan 4.420 nan 0.000 0.278 39 P C -1.083 176.139 177.300 -0.131 0.000 1.238 39 P CA -0.615 62.421 63.100 -0.107 0.000 0.794 39 P CB 0.869 32.517 31.700 -0.086 0.000 0.955 40 V N 0.684 120.522 119.914 -0.128 0.000 2.540 40 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 40 V C -0.487 175.521 176.094 -0.144 0.000 1.035 40 V CA -0.806 61.414 62.300 -0.132 0.000 0.873 40 V CB 1.558 33.326 31.823 -0.092 0.000 0.992 40 V HN 0.283 nan 8.190 nan 0.000 0.428 41 I N 6.748 127.207 120.570 -0.186 0.000 2.354 41 I HA 0.672 4.841 4.170 -0.000 0.000 0.292 41 I C 0.118 176.113 176.117 -0.204 0.000 0.989 41 I CA -0.413 60.751 61.300 -0.227 0.000 1.188 41 I CB 1.648 39.435 38.000 -0.355 0.000 1.342 41 I HN 0.888 nan 8.210 nan 0.000 0.457 42 M N 4.334 123.842 119.600 -0.154 0.000 2.618 42 M HA 0.782 5.262 4.480 -0.000 0.000 0.281 42 M C -0.526 175.733 176.300 -0.068 0.000 1.267 42 M CA -0.670 54.567 55.300 -0.104 0.000 0.845 42 M CB 2.000 34.584 32.600 -0.027 0.000 1.732 42 M HN 0.468 nan 8.290 nan 0.000 0.461 43 G N 0.475 109.264 108.800 -0.018 0.000 2.547 43 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 43 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 43 G C 0.196 175.161 174.900 0.108 0.000 1.211 43 G CA -0.628 44.505 45.100 0.055 0.000 0.950 43 G HN 1.011 nan 8.290 nan 0.000 0.504 44 R N -1.284 119.309 120.500 0.156 0.000 2.092 44 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 44 R C 1.921 178.276 176.300 0.092 0.000 1.119 44 R CA 1.425 57.617 56.100 0.155 0.000 0.970 44 R CB -0.389 29.990 30.300 0.132 0.000 0.864 44 R HN 0.768 nan 8.270 nan 0.000 0.440 45 H N -0.764 118.387 119.070 0.134 0.000 2.389 45 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 45 H C 1.796 177.161 175.328 0.061 0.000 1.081 45 H CA 1.705 57.806 56.048 0.087 0.000 1.345 45 H CB 0.047 29.841 29.762 0.053 0.000 1.393 45 H HN 0.263 nan 8.280 nan 0.000 0.520 46 T N 1.419 116.073 114.554 0.167 0.000 2.737 46 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 46 T C 1.738 176.497 174.700 0.098 0.000 1.038 46 T CA 0.942 63.096 62.100 0.090 0.000 1.144 46 T CB -0.421 68.479 68.868 0.053 0.000 0.866 46 T HN 0.570 nan 8.240 nan 0.000 0.434 47 W N 2.196 123.464 121.300 -0.052 0.000 2.321 47 W HA -0.191 4.469 4.660 -0.000 0.000 0.306 47 W C 1.696 178.190 176.519 -0.041 0.000 1.217 47 W CA 1.399 58.701 57.345 -0.072 0.000 1.257 47 W CB -0.156 29.234 29.460 -0.117 0.000 1.145 47 W HN 0.406 nan 8.180 nan 0.000 0.509 48 E N 0.138 120.200 120.200 -0.230 0.000 2.150 48 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 48 E C 2.324 178.761 176.600 -0.272 0.000 0.985 48 E CA 1.669 57.877 56.400 -0.320 0.000 0.814 48 E CB -0.296 29.336 29.700 -0.114 0.000 0.752 48 E HN 0.105 nan 8.360 nan 0.000 0.466 49 S N 0.478 116.078 115.700 -0.167 0.000 2.406 49 S HA -0.031 4.438 4.470 -0.000 0.000 0.228 49 S C 1.938 176.425 174.600 -0.189 0.000 1.020 49 S CA 0.539 58.655 58.200 -0.139 0.000 0.965 49 S CB 0.014 63.166 63.200 -0.080 0.000 0.798 49 S HN 0.190 nan 8.310 nan 0.000 0.488 50 I N 0.526 120.952 120.570 -0.239 0.000 2.286 50 I HA 0.006 4.176 4.170 -0.000 0.000 0.245 50 I C 2.243 178.165 176.117 -0.324 0.000 1.104 50 I CA 0.945 62.101 61.300 -0.239 0.000 1.397 50 I CB -0.421 37.478 38.000 -0.168 0.000 1.072 50 I HN 0.487 nan 8.210 nan 0.000 0.417 51 G N 0.858 109.333 108.800 -0.542 0.000 2.729 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 51 G C 0.428 175.007 174.900 -0.534 0.000 1.252 51 G CA 0.348 45.161 45.100 -0.477 0.000 0.751 51 G HN 0.434 nan 8.290 nan 0.000 0.527 52 R N 0.442 120.717 120.500 -0.375 0.000 2.905 52 R HA 0.781 5.121 4.340 -0.000 0.000 0.260 52 R C -3.276 173.031 176.300 0.011 0.000 1.086 52 R CA -2.249 53.746 56.100 -0.175 0.000 0.978 52 R CB -0.394 29.878 30.300 -0.045 0.000 1.215 52 R HN 0.217 nan 8.270 nan 0.000 0.480 53 P HA 0.141 nan 4.420 nan 0.000 0.271 53 P C -0.557 176.826 177.300 0.138 0.000 1.218 53 P CA -0.230 63.047 63.100 0.295 0.000 0.780 53 P CB 0.452 32.274 31.700 0.203 0.000 0.901 54 L N 5.262 126.562 121.223 0.129 0.000 2.361 54 L HA 0.217 4.556 4.340 -0.000 0.000 0.278 54 L C -1.687 175.212 176.870 0.048 0.000 1.113 54 L CA -1.758 53.135 54.840 0.088 0.000 0.849 54 L CB 0.148 42.280 42.059 0.121 0.000 1.155 54 L HN 0.226 nan 8.230 nan 0.000 0.452 55 P HA 0.053 nan 4.420 nan 0.000 0.271 55 P C 0.675 177.971 177.300 -0.006 0.000 1.218 55 P CA 0.209 63.316 63.100 0.013 0.000 0.780 55 P CB 0.930 32.635 31.700 0.008 0.000 0.901 56 G N 1.348 110.139 108.800 -0.015 0.000 2.160 56 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 56 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 56 G C 0.124 174.994 174.900 -0.050 0.000 1.008 56 G CA 0.111 45.191 45.100 -0.033 0.000 0.724 56 G HN 0.678 nan 8.290 nan 0.000 0.514 57 R N -1.035 119.438 120.500 -0.045 0.000 2.774 57 R HA 0.602 4.942 4.340 -0.000 0.000 0.272 57 R C -0.290 175.974 176.300 -0.060 0.000 1.000 57 R CA -0.947 55.113 56.100 -0.066 0.000 0.906 57 R CB 1.401 31.655 30.300 -0.077 0.000 1.227 57 R HN 0.132 nan 8.270 nan 0.000 0.468 58 K N 1.653 122.009 120.400 -0.074 0.000 2.248 58 K HA 0.238 4.558 4.320 -0.000 0.000 0.281 58 K C -0.894 175.646 176.600 -0.099 0.000 1.054 58 K CA -0.292 55.948 56.287 -0.078 0.000 0.903 58 K CB 0.650 33.104 32.500 -0.076 0.000 1.077 58 K HN 0.519 nan 8.250 nan 0.000 0.474 59 N N 5.793 124.423 118.700 -0.118 0.000 2.414 59 N HA 0.223 4.963 4.740 -0.000 0.000 0.256 59 N C -0.777 174.568 175.510 -0.275 0.000 1.029 59 N CA -0.252 52.695 53.050 -0.171 0.000 0.948 59 N CB 1.039 39.426 38.487 -0.167 0.000 1.102 59 N HN 0.421 nan 8.380 nan 0.000 0.496 60 I N 3.252 123.665 120.570 -0.262 0.000 2.389 60 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 60 I C -0.599 175.298 176.117 -0.367 0.000 0.999 60 I CA -0.820 60.300 61.300 -0.300 0.000 1.129 60 I CB 1.433 39.328 38.000 -0.175 0.000 1.288 60 I HN 0.243 nan 8.210 nan 0.000 0.444 61 I N 7.151 127.382 120.570 -0.565 0.000 2.336 61 I HA 0.254 4.423 4.170 -0.000 0.000 0.292 61 I C -0.418 175.559 176.117 -0.234 0.000 0.991 61 I CA -0.534 60.429 61.300 -0.561 0.000 1.227 61 I CB 1.387 38.684 38.000 -1.172 0.000 1.366 61 I HN 0.323 nan 8.210 nan 0.000 0.466 62 L N 7.085 128.259 121.223 -0.081 0.000 2.257 62 L HA 0.747 5.087 4.340 -0.000 0.000 0.290 62 L C -0.089 176.839 176.870 0.097 0.000 1.044 62 L CA 0.493 55.361 54.840 0.048 0.000 0.810 62 L CB 0.448 42.572 42.059 0.109 0.000 1.193 62 L HN 0.683 nan 8.230 nan 0.000 0.425 63 S N 2.417 118.201 115.700 0.141 0.000 2.558 63 S HA 0.343 4.813 4.470 -0.000 0.000 0.277 63 S C 0.383 175.063 174.600 0.134 0.000 1.143 63 S CA -0.108 58.190 58.200 0.164 0.000 0.865 63 S CB 1.353 64.702 63.200 0.247 0.000 1.102 63 S HN 0.527 nan 8.310 nan 0.000 0.454 64 S N 1.412 117.173 115.700 0.103 0.000 2.453 64 S HA 0.081 4.551 4.470 -0.000 0.000 0.231 64 S C 0.587 175.215 174.600 0.047 0.000 1.005 64 S CA 0.889 59.129 58.200 0.067 0.000 0.949 64 S CB -0.197 63.038 63.200 0.059 0.000 0.774 64 S HN 0.691 nan 8.310 nan 0.000 0.510 65 Q N 1.304 121.135 119.800 0.052 0.000 2.249 65 Q HA 0.370 4.710 4.340 -0.000 0.000 0.226 65 Q C -2.352 173.600 176.000 -0.080 0.000 0.983 65 Q CA -1.754 54.044 55.803 -0.009 0.000 0.930 65 Q CB -0.095 28.634 28.738 -0.015 0.000 1.193 65 Q HN 0.115 nan 8.270 nan 0.000 0.508 66 P HA 0.095 nan 4.420 nan 0.000 0.276 66 P C 0.282 177.224 177.300 -0.597 0.000 1.244 66 P CA -0.182 62.755 63.100 -0.270 0.000 0.801 66 P CB 0.444 32.019 31.700 -0.208 0.000 1.006 67 G N 0.892 109.129 108.800 -0.939 0.000 2.793 67 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.927 67 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.927 67 G C 0.676 174.657 174.900 -1.532 0.000 0.975 67 G CA 2.934 46.901 45.100 -1.889 0.000 1.071 67 G HN 0.993 nan 8.290 nan 0.000 0.985 68 T N -5.597 108.481 114.554 -0.794 0.000 5.313 68 T HA -0.122 4.227 4.350 -0.000 0.000 0.267 68 T C -0.294 174.431 174.700 0.042 0.000 2.218 68 T CA 1.133 63.077 62.100 -0.260 0.000 3.805 68 T CB -1.123 67.680 68.868 -0.108 0.000 0.207 68 T HN 0.985 nan 8.240 nan 0.000 0.428 69 D N 0.748 121.299 120.400 0.251 0.000 2.649 69 D HA 0.472 5.112 4.640 -0.000 0.000 0.249 69 D C -0.448 176.068 176.300 0.359 0.000 1.112 69 D CA -0.281 53.947 54.000 0.380 0.000 0.850 69 D CB 2.044 43.175 40.800 0.552 0.000 1.399 69 D HN 0.184 nan 8.370 nan 0.000 0.503 70 D N 2.534 123.052 120.400 0.197 0.000 2.340 70 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 70 D C 1.152 177.515 176.300 0.104 0.000 1.039 70 D CA 0.283 54.365 54.000 0.137 0.000 0.866 70 D CB 0.468 41.316 40.800 0.079 0.000 0.913 70 D HN 0.333 nan 8.370 nan 0.000 0.523 71 R N 0.105 120.670 120.500 0.108 0.000 2.317 71 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 71 R C 0.877 177.164 176.300 -0.023 0.000 0.914 71 R CA 0.031 56.166 56.100 0.058 0.000 1.060 71 R CB 0.452 30.806 30.300 0.091 0.000 1.015 71 R HN 0.079 nan 8.270 nan 0.000 0.498 72 V N -4.295 115.555 119.914 -0.107 0.000 3.164 72 V HA 0.612 4.732 4.120 -0.000 0.000 0.313 72 V C -0.329 175.583 176.094 -0.302 0.000 1.188 72 V CA -0.962 61.148 62.300 -0.317 0.000 1.058 72 V CB 2.194 33.576 31.823 -0.734 0.000 1.110 72 V HN -0.134 nan 8.190 nan 0.000 0.453 73 T N 1.397 115.721 114.554 -0.383 0.000 2.771 73 T HA 0.531 4.880 4.350 -0.000 0.000 0.281 73 T C -1.205 173.249 174.700 -0.410 0.000 0.982 73 T CA 0.264 62.221 62.100 -0.239 0.000 0.978 73 T CB 0.693 69.477 68.868 -0.140 0.000 0.930 73 T HN 0.670 nan 8.240 nan 0.000 0.447 74 W N 3.424 124.641 121.300 -0.139 0.000 2.433 74 W HA 0.590 5.250 4.660 -0.000 0.000 0.315 74 W C -0.034 176.439 176.519 -0.076 0.000 1.087 74 W CA -0.713 56.555 57.345 -0.129 0.000 1.205 74 W CB 0.929 30.315 29.460 -0.124 0.000 1.288 74 W HN 0.530 nan 8.180 nan 0.000 0.504 75 V N 0.253 120.242 119.914 0.126 0.000 3.040 75 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 75 V C 0.169 176.323 176.094 0.101 0.000 1.115 75 V CA -1.327 61.027 62.300 0.089 0.000 0.998 75 V CB 2.509 34.362 31.823 0.049 0.000 1.042 75 V HN 0.680 nan 8.190 nan 0.000 0.433 76 K N 1.111 121.556 120.400 0.075 0.000 2.354 76 K HA 0.348 4.668 4.320 -0.000 0.000 0.194 76 K C 0.424 177.052 176.600 0.047 0.000 1.038 76 K CA 0.827 57.152 56.287 0.063 0.000 1.052 76 K CB 0.765 33.293 32.500 0.048 0.000 0.861 76 K HN 0.968 nan 8.250 nan 0.000 0.535 77 S N -1.617 114.108 115.700 0.041 0.000 2.671 77 S HA 0.233 4.702 4.470 -0.000 0.000 0.277 77 S C 0.912 175.521 174.600 0.014 0.000 1.165 77 S CA -0.929 57.280 58.200 0.015 0.000 0.822 77 S CB 1.514 64.712 63.200 -0.003 0.000 1.150 77 S HN -0.213 nan 8.310 nan 0.000 0.479 78 V N 1.405 121.281 119.914 -0.064 0.000 2.343 78 V HA -0.153 3.966 4.120 -0.000 0.000 0.247 78 V C 1.958 178.021 176.094 -0.052 0.000 1.051 78 V CA 2.349 64.552 62.300 -0.162 0.000 1.036 78 V CB -0.896 30.652 31.823 -0.458 0.000 0.654 78 V HN 0.881 nan 8.190 nan 0.000 0.451 79 D N -0.401 119.972 120.400 -0.047 0.000 2.144 79 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 79 D C 2.102 178.415 176.300 0.022 0.000 0.984 79 D CA 1.373 55.366 54.000 -0.010 0.000 0.834 79 D CB -0.089 40.701 40.800 -0.016 0.000 0.955 79 D HN 0.572 nan 8.370 nan 0.000 0.465 80 E N 0.672 120.887 120.200 0.024 0.000 2.051 80 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 80 E C 2.086 178.716 176.600 0.052 0.000 0.991 80 E CA 1.026 57.446 56.400 0.034 0.000 0.799 80 E CB 0.023 29.743 29.700 0.034 0.000 0.748 80 E HN 0.168 nan 8.360 nan 0.000 0.449 81 A N 1.024 123.896 122.820 0.086 0.000 1.908 81 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 81 A C 2.163 179.817 177.584 0.116 0.000 1.181 81 A CA 1.470 53.578 52.037 0.118 0.000 0.627 81 A CB -0.698 18.464 19.000 0.270 0.000 0.818 81 A HN 0.324 nan 8.150 nan 0.000 0.445 82 I N -0.351 120.307 120.570 0.146 0.000 2.226 82 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 82 I C 2.948 179.101 176.117 0.060 0.000 1.100 82 I CA 1.139 62.511 61.300 0.120 0.000 1.374 82 I CB -0.507 37.564 38.000 0.118 0.000 1.057 82 I HN 0.371 nan 8.210 nan 0.000 0.413 83 A N 0.890 123.737 122.820 0.045 0.000 1.972 83 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 83 A C 2.473 180.067 177.584 0.016 0.000 1.169 83 A CA 1.603 53.656 52.037 0.026 0.000 0.635 83 A CB -0.644 18.368 19.000 0.021 0.000 0.810 83 A HN 0.437 nan 8.150 nan 0.000 0.446 84 A N -1.480 121.349 122.820 0.016 0.000 2.172 84 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 84 A C 2.012 179.589 177.584 -0.011 0.000 1.154 84 A CA 1.353 53.390 52.037 -0.001 0.000 0.701 84 A CB -1.006 17.990 19.000 -0.007 0.000 0.789 84 A HN 0.590 nan 8.150 nan 0.000 0.465 85 C N -1.964 117.333 119.300 -0.004 0.000 2.464 85 C HA 0.423 4.883 4.460 -0.000 0.000 0.278 85 C C 2.018 177.000 174.990 -0.012 0.000 1.375 85 C CA 0.415 59.424 59.018 -0.014 0.000 1.761 85 C CB -1.299 26.438 27.740 -0.006 0.000 1.944 85 C HN 1.028 nan 8.230 nan 0.000 0.509 86 G N 0.531 109.329 108.800 -0.003 0.000 2.512 86 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 86 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 86 G C -0.779 174.120 174.900 -0.001 0.000 1.199 86 G CA 0.279 45.377 45.100 -0.003 0.000 0.941 86 G HN 0.402 nan 8.290 nan 0.000 0.569 87 D N 1.041 121.438 120.400 -0.005 0.000 2.557 87 D HA 0.486 5.125 4.640 -0.000 0.000 0.236 87 D C 0.459 176.753 176.300 -0.009 0.000 1.154 87 D CA 0.630 54.627 54.000 -0.004 0.000 0.985 87 D CB 0.800 41.598 40.800 -0.004 0.000 1.010 87 D HN 0.914 nan 8.370 nan 0.000 0.516 88 V N -0.038 119.870 119.914 -0.010 0.000 2.960 88 V HA 0.639 4.759 4.120 -0.000 0.000 0.315 88 V C -1.757 174.331 176.094 -0.009 0.000 1.087 88 V CA -1.499 60.791 62.300 -0.016 0.000 0.982 88 V CB 1.818 33.625 31.823 -0.028 0.000 1.039 88 V HN 0.014 nan 8.190 nan 0.000 0.437 89 P HA 0.147 nan 4.420 nan 0.000 0.220 89 P C 0.105 177.405 177.300 0.000 0.000 1.152 89 P CA 0.899 63.996 63.100 -0.005 0.000 0.812 89 P CB 0.452 32.146 31.700 -0.010 0.000 0.792 90 E N -0.446 119.746 120.200 -0.014 0.000 2.321 90 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 90 E C -1.345 175.237 176.600 -0.030 0.000 0.902 90 E CA -0.688 55.709 56.400 -0.005 0.000 0.758 90 E CB 1.726 31.424 29.700 -0.004 0.000 1.213 90 E HN -0.138 nan 8.360 nan 0.000 0.426 91 I N 4.045 124.606 120.570 -0.015 0.000 2.377 91 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 91 I C -0.257 175.816 176.117 -0.073 0.000 0.987 91 I CA -0.842 60.429 61.300 -0.048 0.000 1.185 91 I CB 1.442 39.430 38.000 -0.020 0.000 1.341 91 I HN 0.407 nan 8.210 nan 0.000 0.455 92 M N 6.352 125.873 119.600 -0.132 0.000 2.180 92 M HA 0.412 4.892 4.480 -0.000 0.000 0.350 92 M C -0.694 175.508 176.300 -0.163 0.000 1.125 92 M CA -0.744 54.465 55.300 -0.153 0.000 1.031 92 M CB 1.442 33.891 32.600 -0.252 0.000 1.623 92 M HN 0.145 nan 8.290 nan 0.000 0.451 93 V N 5.545 125.387 119.914 -0.119 0.000 2.398 93 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 93 V C 0.924 177.036 176.094 0.029 0.000 1.026 93 V CA -0.408 61.779 62.300 -0.187 0.000 0.868 93 V CB 1.451 33.120 31.823 -0.257 0.000 0.982 93 V HN 0.884 nan 8.190 nan 0.000 0.443 94 I N 2.080 122.642 120.570 -0.012 0.000 3.927 94 I HA 0.765 4.935 4.170 -0.000 0.000 0.332 94 I C 0.706 176.793 176.117 -0.050 0.000 1.485 94 I CA 0.154 61.546 61.300 0.153 0.000 1.131 94 I CB -0.006 38.162 38.000 0.281 0.000 1.092 94 I HN 0.769 nan 8.210 nan 0.000 0.410 95 G N 0.599 109.040 108.800 -0.598 0.000 2.631 95 G HA2 0.049 4.008 3.960 -0.000 0.000 0.504 95 G HA3 0.049 4.008 3.960 -0.000 0.000 0.504 95 G C -0.035 174.624 174.900 -0.401 0.000 1.306 95 G CA -0.580 43.902 45.100 -1.030 0.000 0.897 95 G HN 0.655 nan 8.290 nan 0.000 0.520 96 G N -1.064 107.587 108.800 -0.250 0.000 2.504 96 G HA2 0.587 4.547 3.960 -0.000 0.000 0.257 96 G HA3 0.587 4.547 3.960 -0.000 0.000 0.257 96 G C 1.705 176.466 174.900 -0.231 0.000 1.451 96 G CA 1.042 46.016 45.100 -0.210 0.000 1.059 96 G HN 2.004 nan 8.290 nan 0.000 0.550 97 G N -0.170 108.681 108.800 0.085 0.000 2.649 97 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 97 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 97 G C 1.911 176.879 174.900 0.113 0.000 1.189 97 G CA 1.162 46.383 45.100 0.202 0.000 0.777 97 G HN 0.397 nan 8.290 nan 0.000 0.602 98 R N -0.079 120.455 120.500 0.057 0.000 2.096 98 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 98 R C 2.798 179.142 176.300 0.072 0.000 1.127 98 R CA 1.100 57.235 56.100 0.057 0.000 0.968 98 R CB -1.090 29.238 30.300 0.047 0.000 0.861 98 R HN 0.404 nan 8.270 nan 0.000 0.440 99 V N 0.186 120.117 119.914 0.029 0.000 2.358 99 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 99 V C 2.033 178.218 176.094 0.151 0.000 1.047 99 V CA 1.467 63.819 62.300 0.087 0.000 1.035 99 V CB -0.661 31.121 31.823 -0.069 0.000 0.658 99 V HN 0.138 nan 8.190 nan 0.000 0.452 100 Y N 1.076 121.428 120.300 0.086 0.000 2.145 100 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 100 Y C 2.579 178.467 175.900 -0.021 0.000 1.145 100 Y CA 1.261 59.360 58.100 -0.003 0.000 1.148 100 Y CB -0.757 37.584 38.460 -0.199 0.000 0.981 100 Y HN 0.363 nan 8.280 nan 0.000 0.507 101 E N -0.096 120.181 120.200 0.127 0.000 2.058 101 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 101 E C 2.072 178.726 176.600 0.090 0.000 0.997 101 E CA 1.655 58.096 56.400 0.068 0.000 0.801 101 E CB -0.338 29.397 29.700 0.058 0.000 0.746 101 E HN 0.615 nan 8.360 nan 0.000 0.450 102 Q N -0.550 119.312 119.800 0.102 0.000 2.226 102 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 102 Q C 1.583 177.593 176.000 0.016 0.000 0.975 102 Q CA 1.079 56.900 55.803 0.031 0.000 0.866 102 Q CB -0.003 28.715 28.738 -0.032 0.000 0.915 102 Q HN 0.268 nan 8.270 nan 0.000 0.440 103 F N -0.831 119.156 119.950 0.061 0.000 2.746 103 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 103 F C 1.616 177.481 175.800 0.108 0.000 1.113 103 F CA -0.195 57.853 58.000 0.081 0.000 1.367 103 F CB 0.038 39.091 39.000 0.088 0.000 1.111 103 F HN 0.026 nan 8.300 nan 0.000 0.590 104 L N 1.930 123.310 121.223 0.261 0.000 2.043 104 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 104 L C -0.678 176.337 176.870 0.242 0.000 1.075 104 L CA 2.284 57.260 54.840 0.227 0.000 0.752 104 L CB -1.692 40.450 42.059 0.137 0.000 0.891 104 L HN -0.083 nan 8.230 nan 0.000 0.432 105 P HA -0.178 nan 4.420 nan 0.000 0.219 105 P C 0.816 178.194 177.300 0.130 0.000 1.146 105 P CA 1.688 64.869 63.100 0.136 0.000 0.808 105 P CB -0.082 31.665 31.700 0.078 0.000 0.779 106 K N -1.570 118.920 120.400 0.149 0.000 2.374 106 K HA 0.357 4.677 4.320 -0.000 0.000 0.196 106 K C 0.803 177.515 176.600 0.188 0.000 1.023 106 K CA -0.191 56.181 56.287 0.142 0.000 1.103 106 K CB 0.395 32.972 32.500 0.127 0.000 0.848 106 K HN 0.012 nan 8.250 nan 0.000 0.528 107 A N 1.240 124.213 122.820 0.255 0.000 2.316 107 A HA 0.168 4.487 4.320 -0.000 0.000 0.284 107 A C 0.575 178.348 177.584 0.314 0.000 1.115 107 A CA -0.407 51.806 52.037 0.293 0.000 0.812 107 A CB 0.630 19.836 19.000 0.343 0.000 1.064 107 A HN 0.031 nan 8.150 nan 0.000 0.489 108 Q N 0.107 120.064 119.800 0.262 0.000 2.350 108 Q HA 0.201 4.541 4.340 -0.000 0.000 0.225 108 Q C 0.083 176.291 176.000 0.348 0.000 0.878 108 Q CA 0.787 56.713 55.803 0.205 0.000 0.935 108 Q CB 0.578 29.378 28.738 0.103 0.000 1.099 108 Q HN 0.742 nan 8.270 nan 0.000 0.527 109 K N 0.193 120.809 120.400 0.361 0.000 2.502 109 K HA 0.585 4.905 4.320 -0.000 0.000 0.257 109 K C -1.548 175.135 176.600 0.137 0.000 0.938 109 K CA -0.428 56.013 56.287 0.256 0.000 0.819 109 K CB 1.551 34.103 32.500 0.087 0.000 1.333 109 K HN -0.089 nan 8.250 nan 0.000 0.434 110 L N 3.470 124.654 121.223 -0.066 0.000 2.385 110 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 110 L C -1.438 175.340 176.870 -0.152 0.000 0.990 110 L CA -1.034 53.710 54.840 -0.160 0.000 0.821 110 L CB 1.514 43.264 42.059 -0.515 0.000 1.279 110 L HN 0.605 nan 8.230 nan 0.000 0.412 111 Y N 3.741 124.011 120.300 -0.050 0.000 2.376 111 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 111 Y C -0.278 175.651 175.900 0.050 0.000 0.970 111 Y CA -0.495 57.661 58.100 0.093 0.000 1.248 111 Y CB 1.441 39.934 38.460 0.055 0.000 1.117 111 Y HN 0.310 nan 8.280 nan 0.000 0.476 112 L N 2.707 124.002 121.223 0.121 0.000 2.354 112 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 112 L C -0.392 176.404 176.870 -0.124 0.000 1.005 112 L CA -0.818 53.918 54.840 -0.173 0.000 0.819 112 L CB 2.498 44.242 42.059 -0.525 0.000 1.311 112 L HN 0.436 nan 8.230 nan 0.000 0.423 113 T N 0.735 115.169 114.554 -0.201 0.000 2.809 113 T HA 0.362 4.712 4.350 -0.000 0.000 0.296 113 T C -0.505 173.995 174.700 -0.332 0.000 1.015 113 T CA -0.534 61.480 62.100 -0.143 0.000 0.954 113 T CB 0.136 69.021 68.868 0.028 0.000 0.950 113 T HN 0.305 nan 8.240 nan 0.000 0.450 114 H N 3.569 122.588 119.070 -0.085 0.000 2.604 114 H HA 0.401 4.957 4.556 -0.000 0.000 0.306 114 H C -0.070 175.181 175.328 -0.130 0.000 1.075 114 H CA -0.304 55.690 56.048 -0.089 0.000 1.357 114 H CB 0.979 30.715 29.762 -0.043 0.000 1.426 114 H HN 0.482 nan 8.280 nan 0.000 0.470 115 I N 2.404 122.911 120.570 -0.104 0.000 2.377 115 I HA -0.014 4.156 4.170 -0.000 0.000 0.293 115 I C 0.548 176.622 176.117 -0.072 0.000 0.987 115 I CA -0.673 60.502 61.300 -0.207 0.000 1.185 115 I CB 1.482 39.102 38.000 -0.632 0.000 1.341 115 I HN 0.446 nan 8.210 nan 0.000 0.455 116 D N 6.467 126.878 120.400 0.018 0.000 2.508 116 D HA 0.427 5.067 4.640 -0.000 0.000 0.224 116 D C -0.639 175.755 176.300 0.156 0.000 1.171 116 D CA 0.133 54.188 54.000 0.091 0.000 1.006 116 D CB 0.199 41.072 40.800 0.122 0.000 1.073 116 D HN 0.585 nan 8.370 nan 0.000 0.513 117 A N 2.229 125.119 122.820 0.115 0.000 2.427 117 A HA 0.494 4.814 4.320 -0.000 0.000 0.298 117 A C -0.619 177.060 177.584 0.157 0.000 1.036 117 A CA -0.764 51.381 52.037 0.180 0.000 0.701 117 A CB 1.575 20.639 19.000 0.108 0.000 1.250 117 A HN 0.096 nan 8.150 nan 0.000 0.412 118 E N 0.971 121.261 120.200 0.150 0.000 2.055 118 E HA 0.523 4.873 4.350 -0.000 0.000 0.274 118 E C -0.209 176.456 176.600 0.109 0.000 0.949 118 E CA -0.098 56.371 56.400 0.115 0.000 0.775 118 E CB 1.136 30.892 29.700 0.094 0.000 1.097 118 E HN 1.451 nan 8.360 nan 0.000 0.404 119 V N -0.599 119.374 119.914 0.098 0.000 3.102 119 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 119 V C -0.040 176.088 176.094 0.056 0.000 1.135 119 V CA -1.211 61.129 62.300 0.066 0.000 1.022 119 V CB 2.223 34.073 31.823 0.045 0.000 1.056 119 V HN 0.596 nan 8.190 nan 0.000 0.436 120 E N 0.887 121.111 120.200 0.039 0.000 2.130 120 E HA 0.554 4.904 4.350 -0.000 0.000 0.284 120 E C 0.072 176.693 176.600 0.036 0.000 1.018 120 E CA 0.010 56.442 56.400 0.052 0.000 0.817 120 E CB 1.260 30.985 29.700 0.042 0.000 1.078 120 E HN 1.086 nan 8.360 nan 0.000 0.396 121 G N 2.625 111.458 108.800 0.055 0.000 2.521 121 G HA2 0.055 4.015 3.960 -0.000 0.000 0.323 121 G HA3 0.055 4.015 3.960 -0.000 0.000 0.323 121 G C 0.204 175.153 174.900 0.082 0.000 1.211 121 G CA -0.294 44.796 45.100 -0.017 0.000 0.979 121 G HN 0.579 nan 8.290 nan 0.000 0.490 122 D N -1.795 118.624 120.400 0.031 0.000 2.566 122 D HA 0.075 4.715 4.640 -0.000 0.000 0.253 122 D C 1.387 177.773 176.300 0.143 0.000 0.992 122 D CA 1.227 55.272 54.000 0.074 0.000 0.940 122 D CB 0.381 41.193 40.800 0.021 0.000 1.095 122 D HN 0.514 nan 8.370 nan 0.000 0.480 123 T N -1.949 112.656 114.554 0.085 0.000 2.908 123 T HA 0.552 4.901 4.350 -0.000 0.000 0.290 123 T C -0.465 174.266 174.700 0.051 0.000 1.034 123 T CA -0.876 61.328 62.100 0.173 0.000 1.010 123 T CB 1.906 70.845 68.868 0.118 0.000 1.068 123 T HN 0.088 nan 8.240 nan 0.000 0.481 124 H N 0.070 119.225 119.070 0.142 0.000 2.865 124 H HA 0.414 4.969 4.556 -0.000 0.000 0.372 124 H C -1.210 174.256 175.328 0.231 0.000 1.173 124 H CA -0.681 55.477 56.048 0.183 0.000 1.147 124 H CB 2.078 31.924 29.762 0.141 0.000 1.805 124 H HN 0.623 nan 8.280 nan 0.000 0.553 125 F N 3.669 123.740 119.950 0.202 0.000 2.471 125 F HA 0.178 4.705 4.527 -0.000 0.000 0.353 125 F C -1.889 174.019 175.800 0.180 0.000 1.113 125 F CA -1.606 56.467 58.000 0.122 0.000 1.262 125 F CB 0.616 39.611 39.000 -0.009 0.000 1.146 125 F HN 0.288 nan 8.300 nan 0.000 0.578 126 P HA -0.035 nan 4.420 nan 0.000 0.268 126 P C -1.097 176.303 177.300 0.167 0.000 1.208 126 P CA -0.073 63.003 63.100 -0.039 0.000 0.777 126 P CB 0.463 32.070 31.700 -0.155 0.000 0.875 127 D N 1.079 121.576 120.400 0.162 0.000 2.383 127 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 127 D C -0.658 175.789 176.300 0.246 0.000 1.166 127 D CA 0.318 54.424 54.000 0.177 0.000 0.879 127 D CB -0.221 40.631 40.800 0.087 0.000 1.164 127 D HN 0.217 nan 8.370 nan 0.000 0.462 128 Y N -0.258 120.134 120.300 0.152 0.000 2.485 128 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 128 Y C -0.295 175.732 175.900 0.212 0.000 0.998 128 Y CA -1.403 56.810 58.100 0.187 0.000 1.059 128 Y CB 0.791 39.296 38.460 0.075 0.000 1.234 128 Y HN 0.079 nan 8.280 nan 0.000 0.461 129 E N 4.167 124.580 120.200 0.355 0.000 2.152 129 E HA 0.273 4.622 4.350 -0.000 0.000 0.285 129 E C -2.155 174.674 176.600 0.383 0.000 1.043 129 E CA -2.101 54.440 56.400 0.235 0.000 0.839 129 E CB 1.082 30.887 29.700 0.175 0.000 1.069 129 E HN 0.742 nan 8.360 nan 0.000 0.399 130 P HA -0.120 nan 4.420 nan 0.000 0.218 130 P C 1.131 178.576 177.300 0.241 0.000 1.148 130 P CA 2.026 65.259 63.100 0.222 0.000 0.822 130 P CB 0.014 31.748 31.700 0.057 0.000 0.784 131 D N -0.211 120.285 120.400 0.160 0.000 2.219 131 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 131 D C 1.356 177.712 176.300 0.093 0.000 0.970 131 D CA 1.165 55.230 54.000 0.107 0.000 0.851 131 D CB -0.956 39.881 40.800 0.062 0.000 0.943 131 D HN 0.191 nan 8.370 nan 0.000 0.488 132 D N -1.449 119.019 120.400 0.114 0.000 2.347 132 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 132 D C -0.246 175.849 176.300 -0.342 0.000 0.985 132 D CA 0.137 54.071 54.000 -0.110 0.000 0.879 132 D CB -0.026 40.671 40.800 -0.171 0.000 0.919 132 D HN 0.700 nan 8.370 nan 0.000 0.526 133 W N 1.027 122.401 121.300 0.123 0.000 2.666 133 W HA 0.380 5.040 4.660 -0.000 0.000 0.334 133 W C 0.191 176.768 176.519 0.097 0.000 1.051 133 W CA -0.997 56.420 57.345 0.120 0.000 1.224 133 W CB 1.338 30.907 29.460 0.183 0.000 1.405 133 W HN -0.345 nan 8.180 nan 0.000 0.513 134 E N 1.668 122.045 120.200 0.295 0.000 2.133 134 E HA 0.309 4.659 4.350 -0.000 0.000 0.274 134 E C -0.550 176.172 176.600 0.204 0.000 0.930 134 E CA -0.440 56.076 56.400 0.193 0.000 0.770 134 E CB 1.319 31.087 29.700 0.114 0.000 1.104 134 E HN 0.266 nan 8.360 nan 0.000 0.403 135 S N 3.360 119.163 115.700 0.171 0.000 2.488 135 S HA 0.088 4.557 4.470 -0.000 0.000 0.278 135 S C 0.640 175.321 174.600 0.135 0.000 1.259 135 S CA -0.386 57.906 58.200 0.154 0.000 1.061 135 S CB 0.524 63.796 63.200 0.119 0.000 0.910 135 S HN 0.514 nan 8.310 nan 0.000 0.491 136 V N 3.440 123.449 119.914 0.158 0.000 3.380 136 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 136 V C -0.282 175.963 176.094 0.252 0.000 1.434 136 V CA -0.393 62.002 62.300 0.158 0.000 1.075 136 V CB -0.982 30.919 31.823 0.130 0.000 0.954 136 V HN 0.724 nan 8.190 nan 0.000 0.444 137 F N 1.084 121.084 119.950 0.082 0.000 2.660 137 F HA 0.668 5.195 4.527 -0.000 0.000 0.320 137 F C -0.930 174.940 175.800 0.117 0.000 1.099 137 F CA 0.244 58.307 58.000 0.105 0.000 1.061 137 F CB 1.443 40.530 39.000 0.145 0.000 1.300 137 F HN 0.143 nan 8.300 nan 0.000 0.479 138 S N 4.510 119.789 115.700 -0.701 0.000 2.541 138 S HA 0.748 5.218 4.470 -0.000 0.000 0.271 138 S C -1.639 172.534 174.600 -0.711 0.000 1.133 138 S CA -0.569 57.343 58.200 -0.480 0.000 0.876 138 S CB 2.219 65.320 63.200 -0.164 0.000 1.105 138 S HN 0.896 nan 8.310 nan 0.000 0.470 139 E N 1.863 121.827 120.200 -0.393 0.000 2.367 139 E HA 0.340 4.690 4.350 -0.000 0.000 0.292 139 E C -1.965 174.432 176.600 -0.339 0.000 0.900 139 E CA -0.506 55.696 56.400 -0.330 0.000 0.807 139 E CB 1.076 30.700 29.700 -0.126 0.000 1.337 139 E HN 0.607 nan 8.360 nan 0.000 0.394 140 F N 4.797 124.432 119.950 -0.524 0.000 2.396 140 F HA 0.419 4.946 4.527 -0.000 0.000 0.343 140 F C -0.583 174.726 175.800 -0.819 0.000 1.104 140 F CA 0.100 57.760 58.000 -0.566 0.000 1.161 140 F CB 0.610 39.383 39.000 -0.378 0.000 1.146 140 F HN 0.446 nan 8.300 nan 0.000 0.522 141 H N 4.038 122.006 119.070 -1.837 0.000 2.771 141 H HA 0.238 4.794 4.556 -0.000 0.000 0.361 141 H C -0.975 173.406 175.328 -1.578 0.000 1.108 141 H CA -0.894 54.263 56.048 -1.485 0.000 1.201 141 H CB 1.817 30.676 29.762 -1.505 0.000 1.681 141 H HN 0.521 nan 8.280 nan 0.000 0.534 142 D N 0.780 120.775 120.400 -0.675 0.000 2.354 142 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 142 D C 0.480 176.661 176.300 -0.199 0.000 1.138 142 D CA -0.415 53.376 54.000 -0.348 0.000 0.958 142 D CB 1.255 42.001 40.800 -0.090 0.000 1.144 142 D HN 0.618 nan 8.370 nan 0.000 0.458 143 A N 0.920 123.696 122.820 -0.074 0.000 2.425 143 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 143 A C 0.062 177.649 177.584 0.006 0.000 1.077 143 A CA 0.019 52.063 52.037 0.012 0.000 0.781 143 A CB 0.166 19.160 19.000 -0.011 0.000 1.020 143 A HN 0.663 nan 8.150 nan 0.000 0.494 144 D N -1.343 119.073 120.400 0.027 0.000 2.895 144 D HA 0.509 5.149 4.640 -0.000 0.000 0.320 144 D C 0.638 176.949 176.300 0.018 0.000 1.249 144 D CA 0.074 54.085 54.000 0.019 0.000 0.997 144 D CB 0.442 41.258 40.800 0.027 0.000 1.430 144 D HN 0.504 nan 8.370 nan 0.000 0.558 145 A N -1.020 121.810 122.820 0.016 0.000 2.076 145 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 145 A C 1.674 179.268 177.584 0.017 0.000 1.160 145 A CA 1.655 53.701 52.037 0.014 0.000 0.653 145 A CB -0.661 18.347 19.000 0.013 0.000 0.801 145 A HN 0.502 nan 8.150 nan 0.000 0.455 146 Q N -1.133 118.679 119.800 0.020 0.000 2.280 146 Q HA 0.152 4.492 4.340 -0.000 0.000 0.228 146 Q C -0.659 175.353 176.000 0.020 0.000 0.857 146 Q CA -0.181 55.633 55.803 0.019 0.000 0.939 146 Q CB 0.532 29.279 28.738 0.014 0.000 1.114 146 Q HN 0.516 nan 8.270 nan 0.000 0.514 147 N N 0.529 119.247 118.700 0.029 0.000 2.407 147 N HA 0.073 4.813 4.740 -0.000 0.000 0.277 147 N C 0.287 175.838 175.510 0.068 0.000 0.995 147 N CA 0.068 53.138 53.050 0.034 0.000 0.903 147 N CB 1.955 40.468 38.487 0.044 0.000 1.218 147 N HN 0.042 nan 8.380 nan 0.000 0.487 148 S N 0.935 116.706 115.700 0.119 0.000 2.481 148 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 148 S C 0.290 174.843 174.600 -0.078 0.000 0.996 148 S CA 0.916 59.170 58.200 0.089 0.000 0.942 148 S CB -0.100 63.235 63.200 0.225 0.000 0.768 148 S HN 0.619 nan 8.310 nan 0.000 0.520 149 H N 0.535 119.626 119.070 0.034 0.000 2.977 149 H HA 0.629 5.185 4.556 -0.000 0.000 0.350 149 H C -0.368 174.983 175.328 0.038 0.000 1.238 149 H CA -0.340 55.724 56.048 0.027 0.000 1.124 149 H CB 1.480 31.237 29.762 -0.008 0.000 1.866 149 H HN 0.239 nan 8.280 nan 0.000 0.550 150 S N 0.528 116.292 115.700 0.107 0.000 2.617 150 S HA 0.545 5.015 4.470 -0.000 0.000 0.269 150 S C -0.939 173.600 174.600 -0.101 0.000 1.292 150 S CA -0.481 57.651 58.200 -0.115 0.000 1.010 150 S CB 0.361 63.476 63.200 -0.142 0.000 0.944 150 S HN 0.631 nan 8.310 nan 0.000 0.536 151 Y N -2.023 118.005 120.300 -0.453 0.000 2.609 151 Y HA 0.736 5.286 4.550 -0.000 0.000 0.336 151 Y C -0.896 174.681 175.900 -0.540 0.000 1.129 151 Y CA -1.711 56.127 58.100 -0.437 0.000 1.040 151 Y CB 0.638 38.777 38.460 -0.535 0.000 1.310 151 Y HN 0.914 nan 8.280 nan 0.000 0.460 152 C N 3.369 122.497 119.300 -0.287 0.000 2.431 152 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 152 C C -1.281 173.572 174.990 -0.228 0.000 1.202 152 C CA -0.797 58.048 59.018 -0.288 0.000 1.398 152 C CB -0.633 27.147 27.740 0.066 0.000 2.047 152 C HN 0.649 nan 8.230 nan 0.000 0.465 153 F N 3.791 123.655 119.950 -0.142 0.000 2.412 153 F HA 0.596 5.123 4.527 -0.000 0.000 0.348 153 F C 0.556 176.334 175.800 -0.036 0.000 1.102 153 F CA 0.085 57.880 58.000 -0.341 0.000 1.196 153 F CB 0.739 39.356 39.000 -0.638 0.000 1.144 153 F HN 0.652 nan 8.300 nan 0.000 0.541 154 E N 3.103 123.494 120.200 0.318 0.000 2.321 154 E HA 0.583 4.933 4.350 -0.000 0.000 0.278 154 E C -1.702 175.115 176.600 0.361 0.000 0.902 154 E CA -0.532 56.076 56.400 0.348 0.000 0.758 154 E CB 1.868 31.747 29.700 0.297 0.000 1.213 154 E HN 0.538 nan 8.360 nan 0.000 0.426 155 I N 5.136 125.919 120.570 0.355 0.000 2.436 155 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 155 I C -0.855 175.321 176.117 0.099 0.000 1.010 155 I CA -0.709 60.667 61.300 0.126 0.000 1.098 155 I CB 1.260 39.283 38.000 0.038 0.000 1.266 155 I HN 0.343 nan 8.210 nan 0.000 0.434 156 L N 5.853 127.094 121.223 0.028 0.000 2.381 156 L HA 0.619 4.959 4.340 -0.000 0.000 0.268 156 L C -0.585 176.440 176.870 0.259 0.000 0.997 156 L CA -0.709 54.226 54.840 0.159 0.000 0.818 156 L CB 2.087 44.244 42.059 0.163 0.000 1.310 156 L HN 0.507 nan 8.230 nan 0.000 0.416 157 E N 1.511 121.918 120.200 0.344 0.000 2.222 157 E HA 0.379 4.729 4.350 -0.000 0.000 0.267 157 E C -0.995 175.729 176.600 0.208 0.000 0.884 157 E CA -1.039 55.533 56.400 0.287 0.000 0.764 157 E CB 2.788 32.561 29.700 0.121 0.000 1.169 157 E HN 0.378 nan 8.360 nan 0.000 0.413 158 R N 2.876 123.326 120.500 -0.083 0.000 2.484 158 R HA 0.050 4.390 4.340 -0.000 0.000 0.293 158 R C 0.204 176.307 176.300 -0.327 0.000 1.023 158 R CA 0.331 56.043 56.100 -0.647 0.000 1.037 158 R CB 0.355 30.241 30.300 -0.690 0.000 0.951 158 R HN 0.433 nan 8.270 nan 0.000 0.418 159 R N 0.000 120.301 120.500 -0.331 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.002 56.100 -0.163 0.000 0.921 159 R CB 0.000 30.235 30.300 -0.107 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535