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 2ihd_1_A DATA FIRST_RESID 46 DATA SEQUENCE STEEATRWAD SFDVLLSHKY GVAAFRAFLK TEFSEENLEF WLACEEFKKT DATA SEQUENCE RSTAKLVSKA HRIFEEFVDV QAPREVNIDF QTREATRKNL QEPSLTCFDQ DATA SEQUENCE AQGKVHSLME KDSYPRFLRS KMYLDLL 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.482 174.600 -0.196 0.000 1.055 46 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 46 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 47 T N 0.904 115.353 114.554 -0.174 0.000 2.708 47 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 47 T C 1.752 176.319 174.700 -0.222 0.000 1.037 47 T CA 2.220 64.192 62.100 -0.213 0.000 1.146 47 T CB -1.080 67.692 68.868 -0.160 0.000 0.865 47 T HN 0.404 nan 8.240 nan 0.000 0.435 48 E N 1.447 121.553 120.200 -0.157 0.000 2.070 48 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 48 E C 2.211 178.702 176.600 -0.182 0.000 1.004 48 E CA 1.898 58.219 56.400 -0.130 0.000 0.805 48 E CB -0.683 28.971 29.700 -0.076 0.000 0.744 48 E HN 0.840 nan 8.360 nan 0.000 0.451 49 E N -0.580 119.484 120.200 -0.227 0.000 2.051 49 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 49 E C 2.240 178.416 176.600 -0.705 0.000 0.991 49 E CA 1.069 57.270 56.400 -0.332 0.000 0.799 49 E CB -0.433 29.128 29.700 -0.231 0.000 0.748 49 E HN 0.479 nan 8.360 nan 0.000 0.449 50 A N 0.387 122.687 122.820 -0.865 0.000 1.940 50 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 50 A C 2.366 179.619 177.584 -0.552 0.000 1.176 50 A CA 2.111 53.389 52.037 -1.265 0.000 0.631 50 A CB -0.969 17.473 19.000 -0.930 0.000 0.814 50 A HN 0.334 nan 8.150 nan 0.000 0.446 51 T N -0.303 114.061 114.554 -0.317 0.000 2.788 51 T HA -0.125 4.224 4.350 -0.001 0.000 0.268 51 T C 2.053 176.771 174.700 0.030 0.000 1.044 51 T CA 1.328 63.380 62.100 -0.079 0.000 1.139 51 T CB -0.234 68.581 68.868 -0.087 0.000 0.867 51 T HN 0.331 nan 8.240 nan 0.000 0.454 52 R N 0.427 120.913 120.500 -0.024 0.000 2.127 52 R HA -0.041 4.298 4.340 -0.001 0.000 0.238 52 R C 2.002 178.495 176.300 0.322 0.000 1.134 52 R CA 0.821 56.996 56.100 0.125 0.000 0.975 52 R CB -0.792 29.584 30.300 0.127 0.000 0.865 52 R HN 0.537 nan 8.270 nan 0.000 0.447 53 W N 0.506 121.916 121.300 0.183 0.000 2.387 53 W HA 0.016 4.673 4.660 -0.005 0.000 0.272 53 W C 1.970 178.621 176.519 0.219 0.000 1.224 53 W CA 0.465 57.946 57.345 0.226 0.000 1.210 53 W CB -0.965 28.672 29.460 0.295 0.000 1.125 53 W HN 0.120 nan 8.180 nan 0.000 0.572 54 A N -0.123 122.916 122.820 0.366 0.000 2.206 54 A HA -0.074 4.245 4.320 -0.001 0.000 0.211 54 A C 1.651 179.376 177.584 0.235 0.000 1.158 54 A CA 1.214 53.386 52.037 0.224 0.000 0.761 54 A CB -0.459 18.619 19.000 0.130 0.000 0.801 54 A HN 0.014 nan 8.150 nan 0.000 0.473 55 D N 0.473 121.011 120.400 0.229 0.000 2.117 55 D HA -0.031 4.608 4.640 -0.001 0.000 0.197 55 D C 1.068 177.466 176.300 0.163 0.000 0.987 55 D CA 1.808 55.907 54.000 0.166 0.000 0.829 55 D CB 0.009 40.897 40.800 0.146 0.000 0.961 55 D HN 0.572 nan 8.370 nan 0.000 0.460 56 S N -2.293 113.512 115.700 0.175 0.000 2.611 56 S HA 0.161 4.630 4.470 -0.001 0.000 0.270 56 S C 0.205 174.709 174.600 -0.160 0.000 1.131 56 S CA -0.830 57.417 58.200 0.079 0.000 0.826 56 S CB 0.114 63.328 63.200 0.022 0.000 1.095 56 S HN -0.091 nan 8.310 nan 0.000 0.461 57 F N 1.806 121.283 119.950 -0.788 0.000 2.134 57 F HA 0.034 4.559 4.527 -0.002 0.000 0.299 57 F C 1.715 177.130 175.800 -0.642 0.000 1.097 57 F CA 1.990 59.237 58.000 -1.255 0.000 1.264 57 F CB -0.581 37.648 39.000 -1.285 0.000 1.001 57 F HN 0.718 nan 8.300 nan 0.000 0.479 58 D N -0.228 119.904 120.400 -0.448 0.000 2.178 58 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 58 D C 2.565 178.685 176.300 -0.299 0.000 0.974 58 D CA 1.213 54.978 54.000 -0.390 0.000 0.841 58 D CB -0.295 40.415 40.800 -0.151 0.000 0.953 58 D HN 0.237 nan 8.370 nan 0.000 0.478 59 V N 1.677 121.485 119.914 -0.176 0.000 2.295 59 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 59 V C 2.627 178.701 176.094 -0.034 0.000 1.049 59 V CA 1.082 63.348 62.300 -0.058 0.000 1.024 59 V CB -0.510 31.365 31.823 0.088 0.000 0.648 59 V HN 0.192 nan 8.190 nan 0.000 0.447 60 L N -0.476 120.686 121.223 -0.102 0.000 2.013 60 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 60 L C 2.297 178.922 176.870 -0.408 0.000 1.073 60 L CA 1.908 56.611 54.840 -0.228 0.000 0.753 60 L CB -0.219 41.673 42.059 -0.279 0.000 0.890 60 L HN 0.264 nan 8.230 nan 0.000 0.432 61 L N -0.253 120.631 121.223 -0.565 0.000 2.275 61 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 61 L C 2.659 179.359 176.870 -0.282 0.000 1.119 61 L CA 1.162 55.685 54.840 -0.529 0.000 0.790 61 L CB -0.522 41.047 42.059 -0.817 0.000 0.919 61 L HN 0.485 nan 8.230 nan 0.000 0.443 62 S N -2.315 113.219 115.700 -0.277 0.000 2.561 62 S HA -0.040 4.430 4.470 -0.001 0.000 0.225 62 S C 0.727 175.129 174.600 -0.330 0.000 0.977 62 S CA 0.016 58.051 58.200 -0.274 0.000 0.926 62 S CB -0.279 62.731 63.200 -0.318 0.000 0.769 62 S HN 0.332 nan 8.310 nan 0.000 0.533 63 H N 1.174 120.184 119.070 -0.099 0.000 2.504 63 H HA 0.341 4.897 4.556 0.000 0.000 0.322 63 H C 0.719 175.979 175.328 -0.113 0.000 1.055 63 H CA -0.548 55.475 56.048 -0.041 0.000 1.231 63 H CB 1.884 31.709 29.762 0.106 0.000 1.417 63 H HN 0.088 nan 8.280 nan 0.000 0.472 64 K N 2.434 122.832 120.400 -0.002 0.000 2.074 64 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 64 K C 1.569 178.169 176.600 0.000 0.000 1.048 64 K CA 1.374 57.618 56.287 -0.071 0.000 0.926 64 K CB -0.403 31.994 32.500 -0.171 0.000 0.713 64 K HN 0.517 nan 8.250 nan 0.000 0.444 65 Y N 0.541 120.912 120.300 0.119 0.000 2.293 65 Y HA 0.050 4.605 4.550 0.008 0.000 0.291 65 Y C 2.712 178.528 175.900 -0.140 0.000 1.137 65 Y CA 0.537 58.731 58.100 0.157 0.000 1.202 65 Y CB -1.293 37.392 38.460 0.376 0.000 0.990 65 Y HN 0.285 nan 8.280 nan 0.000 0.537 66 G N -0.288 108.262 108.800 -0.417 0.000 2.433 66 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 66 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 66 G C 1.888 176.395 174.900 -0.655 0.000 1.186 66 G CA 1.455 45.696 45.100 -1.432 0.000 0.779 66 G HN 0.266 nan 8.290 nan 0.000 0.543 67 V N 1.738 121.457 119.914 -0.324 0.000 2.287 67 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 67 V C 3.359 179.424 176.094 -0.048 0.000 1.053 67 V CA 2.193 64.409 62.300 -0.140 0.000 1.027 67 V CB -1.019 30.762 31.823 -0.071 0.000 0.646 67 V HN 0.494 nan 8.190 nan 0.000 0.447 68 A N -0.114 122.705 122.820 -0.001 0.000 1.902 68 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 68 A C 2.423 180.054 177.584 0.078 0.000 1.181 68 A CA 2.244 54.324 52.037 0.072 0.000 0.623 68 A CB -0.809 18.290 19.000 0.165 0.000 0.818 68 A HN 0.592 nan 8.150 nan 0.000 0.443 69 A N -1.394 121.472 122.820 0.076 0.000 1.898 69 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 69 A C 2.042 179.691 177.584 0.108 0.000 1.181 69 A CA 1.615 53.776 52.037 0.208 0.000 0.620 69 A CB -0.693 18.561 19.000 0.422 0.000 0.819 69 A HN 0.608 nan 8.150 nan 0.000 0.442 70 F N 0.631 120.342 119.950 -0.399 0.000 2.146 70 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 70 F C 2.346 178.053 175.800 -0.155 0.000 1.096 70 F CA 1.692 59.341 58.000 -0.585 0.000 1.275 70 F CB -0.336 38.293 39.000 -0.619 0.000 1.008 70 F HN 0.221 nan 8.300 nan 0.000 0.480 71 R N 0.336 120.767 120.500 -0.114 0.000 2.081 71 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 71 R C 2.327 178.562 176.300 -0.108 0.000 1.131 71 R CA 1.409 57.427 56.100 -0.136 0.000 0.960 71 R CB -0.684 29.596 30.300 -0.033 0.000 0.856 71 R HN 0.335 nan 8.270 nan 0.000 0.436 72 A N 0.679 123.494 122.820 -0.007 0.000 1.883 72 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 72 A C 1.998 179.591 177.584 0.016 0.000 1.186 72 A CA 1.441 53.494 52.037 0.026 0.000 0.624 72 A CB -0.869 18.197 19.000 0.109 0.000 0.822 72 A HN 0.534 nan 8.150 nan 0.000 0.444 73 F N 0.707 120.625 119.950 -0.053 0.000 2.095 73 F HA -0.167 4.357 4.527 -0.004 0.000 0.298 73 F C 1.950 177.628 175.800 -0.202 0.000 1.104 73 F CA 1.801 59.781 58.000 -0.032 0.000 1.232 73 F CB -0.355 38.745 39.000 0.166 0.000 0.987 73 F HN 0.143 nan 8.300 nan 0.000 0.475 74 L N 0.042 121.023 121.223 -0.403 0.000 2.079 74 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 74 L C 2.408 179.019 176.870 -0.431 0.000 1.081 74 L CA 1.553 56.095 54.840 -0.497 0.000 0.752 74 L CB -0.765 41.002 42.059 -0.486 0.000 0.896 74 L HN 0.135 nan 8.230 nan 0.000 0.433 75 K N -0.260 119.934 120.400 -0.342 0.000 2.103 75 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 75 K C 2.083 178.331 176.600 -0.587 0.000 1.048 75 K CA 1.955 58.036 56.287 -0.342 0.000 0.930 75 K CB -0.338 32.038 32.500 -0.206 0.000 0.716 75 K HN 0.470 nan 8.250 nan 0.000 0.444 76 T N -1.249 112.960 114.554 -0.575 0.000 3.035 76 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 76 T C 1.339 175.534 174.700 -0.842 0.000 1.109 76 T CA 0.885 62.590 62.100 -0.658 0.000 1.119 76 T CB 0.027 68.644 68.868 -0.419 0.000 0.900 76 T HN 0.214 nan 8.240 nan 0.000 0.503 77 E N 0.004 119.748 120.200 -0.761 0.000 2.501 77 E HA 0.272 4.622 4.350 -0.001 0.000 0.201 77 E C -0.600 175.896 176.600 -0.172 0.000 1.016 77 E CA -0.479 55.661 56.400 -0.433 0.000 0.920 77 E CB 0.076 29.536 29.700 -0.400 0.000 1.023 77 E HN 0.567 nan 8.360 nan 0.000 0.474 78 F N 1.002 120.859 119.950 -0.155 0.000 3.040 78 F HA -0.236 4.292 4.527 0.001 0.000 0.298 78 F C 0.759 176.504 175.800 -0.090 0.000 0.948 78 F CA 0.878 58.817 58.000 -0.102 0.000 1.022 78 F CB -2.526 36.429 39.000 -0.075 0.000 1.023 78 F HN 0.063 nan 8.300 nan 0.000 0.742 79 S N -1.800 113.872 115.700 -0.046 0.000 3.009 79 S HA 0.118 4.587 4.470 -0.001 0.000 0.254 79 S C 1.330 175.893 174.600 -0.062 0.000 1.004 79 S CA 0.022 58.202 58.200 -0.035 0.000 1.119 79 S CB 0.268 63.437 63.200 -0.052 0.000 1.075 79 S HN 0.478 nan 8.310 nan 0.000 0.618 80 E N 3.114 123.266 120.200 -0.079 0.000 2.265 80 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 80 E C 1.524 178.137 176.600 0.022 0.000 0.996 80 E CA 1.382 57.737 56.400 -0.074 0.000 0.832 80 E CB -0.476 29.175 29.700 -0.082 0.000 0.756 80 E HN 0.843 nan 8.360 nan 0.000 0.491 81 E N 1.674 121.918 120.200 0.073 0.000 2.171 81 E HA -0.242 4.107 4.350 -0.001 0.000 0.197 81 E C 1.349 178.019 176.600 0.116 0.000 0.997 81 E CA 1.199 57.700 56.400 0.168 0.000 0.810 81 E CB -0.631 29.183 29.700 0.190 0.000 0.738 81 E HN 0.217 nan 8.360 nan 0.000 0.467 82 N N 1.024 119.772 118.700 0.080 0.000 2.104 82 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 82 N C 1.965 177.563 175.510 0.148 0.000 1.024 82 N CA 1.209 54.327 53.050 0.113 0.000 0.853 82 N CB -0.450 38.086 38.487 0.082 0.000 1.008 82 N HN 0.221 nan 8.380 nan 0.000 0.424 83 L N 1.664 122.948 121.223 0.102 0.000 2.095 83 L HA -0.001 4.339 4.340 -0.001 0.000 0.204 83 L C 1.853 178.796 176.870 0.121 0.000 1.080 83 L CA 1.480 56.404 54.840 0.140 0.000 0.759 83 L CB -0.477 41.630 42.059 0.080 0.000 0.914 83 L HN 0.096 nan 8.230 nan 0.000 0.439 84 E N -0.965 119.277 120.200 0.071 0.000 2.085 84 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 84 E C 2.019 178.490 176.600 -0.215 0.000 0.994 84 E CA 1.692 58.125 56.400 0.056 0.000 0.801 84 E CB -0.390 29.446 29.700 0.227 0.000 0.743 84 E HN 0.510 nan 8.360 nan 0.000 0.453 85 F N 0.163 119.667 119.950 -0.743 0.000 2.113 85 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 85 F C 2.011 177.534 175.800 -0.462 0.000 1.103 85 F CA 1.361 58.649 58.000 -1.187 0.000 1.248 85 F CB -0.603 37.782 39.000 -1.024 0.000 0.999 85 F HN 0.078 nan 8.300 nan 0.000 0.475 86 W N 1.045 122.061 121.300 -0.474 0.000 2.335 86 W HA -0.221 4.438 4.660 -0.002 0.000 0.311 86 W C 2.067 178.379 176.519 -0.344 0.000 1.213 86 W CA 2.483 59.576 57.345 -0.419 0.000 1.274 86 W CB -0.437 28.945 29.460 -0.130 0.000 1.148 86 W HN 0.061 nan 8.180 nan 0.000 0.498 87 L N 0.153 121.373 121.223 -0.005 0.000 2.093 87 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 87 L C 2.721 179.458 176.870 -0.221 0.000 1.085 87 L CA 1.238 56.032 54.840 -0.077 0.000 0.755 87 L CB -1.380 40.727 42.059 0.080 0.000 0.904 87 L HN 0.070 nan 8.230 nan 0.000 0.435 88 A N -0.672 122.006 122.820 -0.237 0.000 1.908 88 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 88 A C 2.404 179.812 177.584 -0.292 0.000 1.181 88 A CA 1.960 53.881 52.037 -0.193 0.000 0.627 88 A CB -1.185 17.747 19.000 -0.114 0.000 0.818 88 A HN 0.545 nan 8.150 nan 0.000 0.445 89 C N -0.640 118.321 119.300 -0.565 0.000 2.425 89 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 89 C C 2.671 177.460 174.990 -0.333 0.000 1.280 89 C CA 0.993 59.707 59.018 -0.506 0.000 1.744 89 C CB -1.031 26.242 27.740 -0.779 0.000 1.989 89 C HN 0.585 nan 8.230 nan 0.000 0.491 90 E N 0.751 120.639 120.200 -0.521 0.000 2.077 90 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 90 E C 2.270 178.739 176.600 -0.218 0.000 0.989 90 E CA 1.311 57.444 56.400 -0.445 0.000 0.800 90 E CB -0.537 28.811 29.700 -0.587 0.000 0.746 90 E HN 0.706 nan 8.360 nan 0.000 0.452 91 E N 0.233 120.343 120.200 -0.150 0.000 2.072 91 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 91 E C 1.855 178.451 176.600 -0.006 0.000 0.985 91 E CA 0.855 57.218 56.400 -0.063 0.000 0.801 91 E CB -0.619 29.066 29.700 -0.025 0.000 0.750 91 E HN 0.396 nan 8.360 nan 0.000 0.452 92 F N 1.577 121.457 119.950 -0.116 0.000 2.120 92 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 92 F C 2.125 177.901 175.800 -0.040 0.000 1.095 92 F CA 1.994 59.967 58.000 -0.045 0.000 1.249 92 F CB -0.205 38.788 39.000 -0.011 0.000 0.995 92 F HN 0.089 nan 8.300 nan 0.000 0.480 93 K N 0.027 120.345 120.400 -0.136 0.000 2.442 93 K HA -0.126 4.193 4.320 -0.001 0.000 0.198 93 K C 1.578 178.047 176.600 -0.218 0.000 1.042 93 K CA 0.988 57.144 56.287 -0.219 0.000 0.958 93 K CB -0.131 32.292 32.500 -0.129 0.000 0.766 93 K HN 0.323 nan 8.250 nan 0.000 0.474 94 K N 0.437 120.729 120.400 -0.180 0.000 2.444 94 K HA 0.036 4.355 4.320 -0.001 0.000 0.193 94 K C 0.092 176.601 176.600 -0.151 0.000 1.024 94 K CA 0.238 56.440 56.287 -0.141 0.000 1.077 94 K CB 0.434 32.875 32.500 -0.099 0.000 0.833 94 K HN -0.017 nan 8.250 nan 0.000 0.517 95 T N 1.111 115.528 114.554 -0.227 0.000 2.870 95 T HA 0.127 4.476 4.350 -0.001 0.000 0.300 95 T C 0.992 175.591 174.700 -0.169 0.000 0.989 95 T CA 0.055 62.034 62.100 -0.202 0.000 1.139 95 T CB 1.236 69.924 68.868 -0.300 0.000 0.920 95 T HN 0.216 nan 8.240 nan 0.000 0.537 96 R N 1.306 121.743 120.500 -0.106 0.000 2.098 96 R HA 0.183 4.523 4.340 -0.001 0.000 0.203 96 R C 1.339 177.601 176.300 -0.064 0.000 1.166 96 R CA -0.096 55.955 56.100 -0.081 0.000 1.090 96 R CB -0.205 30.059 30.300 -0.059 0.000 0.992 96 R HN 0.553 nan 8.270 nan 0.000 0.477 97 S N 1.371 117.044 115.700 -0.045 0.000 2.544 97 S HA -0.056 4.414 4.470 -0.001 0.000 0.290 97 S C 1.396 175.984 174.600 -0.021 0.000 1.276 97 S CA 0.136 58.321 58.200 -0.025 0.000 1.075 97 S CB 0.956 64.151 63.200 -0.010 0.000 0.849 97 S HN 0.446 nan 8.310 nan 0.000 0.494 98 T N 3.404 117.950 114.554 -0.012 0.000 2.904 98 T HA 0.003 4.353 4.350 -0.001 0.000 0.267 98 T C 1.940 176.656 174.700 0.027 0.000 1.059 98 T CA 0.902 63.002 62.100 -0.000 0.000 1.137 98 T CB -0.550 68.317 68.868 -0.002 0.000 0.879 98 T HN 0.715 nan 8.240 nan 0.000 0.467 99 A N 2.095 124.930 122.820 0.026 0.000 1.898 99 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 99 A C 2.403 180.024 177.584 0.062 0.000 1.181 99 A CA 1.799 53.860 52.037 0.041 0.000 0.620 99 A CB -0.707 18.310 19.000 0.028 0.000 0.819 99 A HN 0.586 nan 8.150 nan 0.000 0.442 100 K N -0.311 120.120 120.400 0.052 0.000 2.057 100 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 100 K C 1.992 178.663 176.600 0.118 0.000 1.050 100 K CA 1.235 57.565 56.287 0.072 0.000 0.935 100 K CB -0.303 32.222 32.500 0.042 0.000 0.715 100 K HN 0.465 nan 8.250 nan 0.000 0.439 101 L N 1.010 122.285 121.223 0.085 0.000 2.013 101 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 101 L C 2.100 179.146 176.870 0.293 0.000 1.073 101 L CA 1.433 56.357 54.840 0.140 0.000 0.753 101 L CB -0.249 41.818 42.059 0.013 0.000 0.890 101 L HN 0.051 nan 8.230 nan 0.000 0.432 102 V N -0.010 120.022 119.914 0.198 0.000 2.261 102 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 102 V C 2.788 179.063 176.094 0.301 0.000 1.047 102 V CA 1.929 64.365 62.300 0.227 0.000 1.015 102 V CB -0.733 31.192 31.823 0.170 0.000 0.642 102 V HN 0.756 nan 8.190 nan 0.000 0.446 103 S N 0.208 116.042 115.700 0.225 0.000 2.368 103 S HA -0.290 4.180 4.470 -0.001 0.000 0.225 103 S C 2.025 176.770 174.600 0.243 0.000 1.030 103 S CA 1.838 60.163 58.200 0.209 0.000 0.999 103 S CB -0.448 62.829 63.200 0.128 0.000 0.844 103 S HN 0.587 nan 8.310 nan 0.000 0.459 104 K N 1.619 122.175 120.400 0.260 0.000 2.097 104 K HA 0.078 4.398 4.320 -0.001 0.000 0.205 104 K C 2.317 179.081 176.600 0.273 0.000 1.050 104 K CA 1.021 57.478 56.287 0.284 0.000 0.938 104 K CB -0.639 32.079 32.500 0.365 0.000 0.718 104 K HN 0.444 nan 8.250 nan 0.000 0.442 105 A N 0.859 123.858 122.820 0.300 0.000 1.883 105 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 105 A C 1.908 179.588 177.584 0.161 0.000 1.186 105 A CA 1.583 53.691 52.037 0.117 0.000 0.624 105 A CB -0.886 18.105 19.000 -0.014 0.000 0.822 105 A HN 0.407 nan 8.150 nan 0.000 0.444 106 H N -0.565 118.613 119.070 0.179 0.000 2.387 106 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 106 H C 2.378 177.832 175.328 0.211 0.000 1.090 106 H CA 1.677 57.833 56.048 0.181 0.000 1.332 106 H CB -0.081 29.745 29.762 0.107 0.000 1.386 106 H HN 0.491 nan 8.280 nan 0.000 0.516 107 R N 0.146 120.808 120.500 0.269 0.000 2.075 107 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 107 R C 2.546 178.928 176.300 0.138 0.000 1.126 107 R CA 1.060 57.262 56.100 0.169 0.000 0.963 107 R CB -0.104 30.274 30.300 0.130 0.000 0.858 107 R HN 0.248 nan 8.270 nan 0.000 0.435 108 I N -0.103 120.565 120.570 0.163 0.000 2.202 108 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 108 I C 2.202 178.452 176.117 0.222 0.000 1.091 108 I CA 1.095 62.483 61.300 0.147 0.000 1.368 108 I CB -0.275 37.627 38.000 -0.163 0.000 1.058 108 I HN 0.065 nan 8.210 nan 0.000 0.410 109 F N 2.046 122.120 119.950 0.206 0.000 2.095 109 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 109 F C 2.455 178.314 175.800 0.099 0.000 1.104 109 F CA 1.903 60.044 58.000 0.235 0.000 1.232 109 F CB -0.234 38.891 39.000 0.208 0.000 0.987 109 F HN 0.046 nan 8.300 nan 0.000 0.475 110 E N -0.623 119.675 120.200 0.164 0.000 2.150 110 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 110 E C 1.944 178.455 176.600 -0.148 0.000 0.985 110 E CA 1.206 57.614 56.400 0.014 0.000 0.814 110 E CB -0.157 29.611 29.700 0.114 0.000 0.752 110 E HN 0.394 nan 8.360 nan 0.000 0.466 111 E N -0.290 119.785 120.200 -0.209 0.000 2.112 111 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 111 E C 0.977 177.208 176.600 -0.615 0.000 0.979 111 E CA 1.061 57.174 56.400 -0.477 0.000 0.814 111 E CB 0.133 29.410 29.700 -0.704 0.000 0.762 111 E HN 0.171 nan 8.360 nan 0.000 0.460 112 F N -1.971 117.839 119.950 -0.233 0.000 2.711 112 F HA 0.219 4.744 4.527 -0.002 0.000 0.296 112 F C 1.613 177.109 175.800 -0.507 0.000 1.096 112 F CA 0.013 57.792 58.000 -0.368 0.000 1.280 112 F CB 0.722 39.422 39.000 -0.500 0.000 1.060 112 F HN -0.104 nan 8.300 nan 0.000 0.608 113 V N -1.943 117.732 119.914 -0.399 0.000 3.151 113 V HA 0.074 4.193 4.120 -0.001 0.000 0.241 113 V C 0.385 176.102 176.094 -0.629 0.000 1.173 113 V CA 0.202 62.185 62.300 -0.529 0.000 1.154 113 V CB 0.022 31.551 31.823 -0.491 0.000 0.898 113 V HN -0.013 nan 8.190 nan 0.000 0.473 114 D N 0.656 120.535 120.400 -0.867 0.000 2.360 114 D HA 0.171 4.810 4.640 -0.001 0.000 0.242 114 D C 0.133 176.291 176.300 -0.237 0.000 1.184 114 D CA 0.146 53.773 54.000 -0.622 0.000 0.930 114 D CB 1.350 41.879 40.800 -0.451 0.000 1.161 114 D HN -0.039 nan 8.370 nan 0.000 0.447 115 V N 4.029 123.892 119.914 -0.086 0.000 2.681 115 V HA -0.079 4.040 4.120 -0.001 0.000 0.306 115 V C 0.875 176.943 176.094 -0.043 0.000 1.077 115 V CA 0.510 62.797 62.300 -0.023 0.000 1.224 115 V CB 0.428 32.269 31.823 0.029 0.000 0.879 115 V HN 0.668 nan 8.190 nan 0.000 0.494 116 Q N -0.046 119.731 119.800 -0.039 0.000 2.424 116 Q HA -0.222 4.117 4.340 -0.001 0.000 0.234 116 Q C 0.612 176.567 176.000 -0.075 0.000 0.748 116 Q CA 1.194 56.971 55.803 -0.043 0.000 1.286 116 Q CB -1.852 26.871 28.738 -0.024 0.000 1.494 116 Q HN 1.231 nan 8.270 nan 0.000 0.683 117 A N 1.560 124.310 122.820 -0.117 0.000 2.566 117 A HA 0.257 4.576 4.320 -0.001 0.000 0.245 117 A C -0.825 176.678 177.584 -0.134 0.000 1.056 117 A CA -0.210 51.732 52.037 -0.158 0.000 0.757 117 A CB 0.174 19.045 19.000 -0.216 0.000 0.979 117 A HN 0.029 nan 8.150 nan 0.000 0.508 118 P HA -0.081 nan 4.420 nan 0.000 0.220 118 P C 0.591 177.822 177.300 -0.115 0.000 1.148 118 P CA 1.219 64.248 63.100 -0.118 0.000 0.803 118 P CB 0.188 31.814 31.700 -0.124 0.000 0.782 119 R N -0.146 120.250 120.500 -0.173 0.000 2.865 119 R HA 0.170 4.509 4.340 -0.001 0.000 0.370 119 R C 0.095 176.403 176.300 0.013 0.000 1.168 119 R CA -0.332 55.721 56.100 -0.078 0.000 1.058 119 R CB 0.054 30.281 30.300 -0.121 0.000 1.419 119 R HN 0.248 nan 8.270 nan 0.000 0.580 120 E N 1.927 122.094 120.200 -0.056 0.000 2.529 120 E HA -0.029 4.320 4.350 -0.001 0.000 0.259 120 E C -0.076 176.494 176.600 -0.050 0.000 0.966 120 E CA -0.033 56.321 56.400 -0.077 0.000 0.937 120 E CB 0.731 30.378 29.700 -0.088 0.000 0.923 120 E HN 0.076 nan 8.360 nan 0.000 0.468 121 V N 2.745 122.591 119.914 -0.113 0.000 2.481 121 V HA 0.281 4.400 4.120 -0.001 0.000 0.286 121 V C 0.076 176.089 176.094 -0.136 0.000 1.042 121 V CA -0.966 61.264 62.300 -0.117 0.000 0.928 121 V CB 1.624 33.329 31.823 -0.197 0.000 0.986 121 V HN 0.560 nan 8.190 nan 0.000 0.462 122 N N 4.829 123.471 118.700 -0.097 0.000 3.254 122 N HA 0.286 5.025 4.740 -0.001 0.000 0.308 122 N C 0.044 175.472 175.510 -0.137 0.000 1.281 122 N CA 0.033 53.006 53.050 -0.128 0.000 1.212 122 N CB -0.270 38.166 38.487 -0.086 0.000 1.478 122 N HN 0.936 nan 8.380 nan 0.000 0.548 123 I N -2.293 118.180 120.570 -0.161 0.000 2.834 123 I HA 0.337 4.506 4.170 -0.001 0.000 0.305 123 I C 0.651 176.621 176.117 -0.244 0.000 1.008 123 I CA -1.070 60.152 61.300 -0.130 0.000 1.273 123 I CB 0.844 38.807 38.000 -0.063 0.000 1.432 123 I HN 0.063 nan 8.210 nan 0.000 0.557 124 D N 2.893 123.194 120.400 -0.165 0.000 2.400 124 D HA -0.048 4.592 4.640 -0.001 0.000 0.238 124 D C 0.486 176.674 176.300 -0.187 0.000 1.157 124 D CA -0.085 53.797 54.000 -0.198 0.000 0.889 124 D CB 1.014 41.796 40.800 -0.030 0.000 1.199 124 D HN 0.609 nan 8.370 nan 0.000 0.436 125 F N 0.169 120.135 119.950 0.026 0.000 2.186 125 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 125 F C 2.827 178.649 175.800 0.037 0.000 1.090 125 F CA 0.998 59.013 58.000 0.026 0.000 1.307 125 F CB -0.516 38.496 39.000 0.020 0.000 1.019 125 F HN 0.356 nan 8.300 nan 0.000 0.489 126 Q N -0.457 119.465 119.800 0.204 0.000 2.124 126 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 126 Q C 2.132 178.195 176.000 0.104 0.000 0.977 126 Q CA 2.021 57.904 55.803 0.133 0.000 0.850 126 Q CB -0.526 28.273 28.738 0.103 0.000 0.901 126 Q HN 0.357 nan 8.270 nan 0.000 0.429 127 T N 0.472 115.078 114.554 0.086 0.000 2.777 127 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 127 T C 1.673 176.437 174.700 0.106 0.000 1.040 127 T CA 1.026 63.177 62.100 0.085 0.000 1.141 127 T CB -0.141 68.771 68.868 0.074 0.000 0.868 127 T HN 0.263 nan 8.240 nan 0.000 0.444 128 R N 0.971 121.527 120.500 0.094 0.000 2.083 128 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 128 R C 2.159 178.575 176.300 0.194 0.000 1.137 128 R CA 1.431 57.609 56.100 0.130 0.000 0.951 128 R CB -0.051 30.298 30.300 0.082 0.000 0.851 128 R HN 0.266 nan 8.270 nan 0.000 0.434 129 E N 0.165 120.461 120.200 0.161 0.000 2.152 129 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 129 E C 1.851 178.506 176.600 0.093 0.000 0.983 129 E CA 1.054 57.536 56.400 0.138 0.000 0.818 129 E CB -0.193 29.576 29.700 0.116 0.000 0.758 129 E HN 0.458 nan 8.360 nan 0.000 0.467 130 A N 0.929 123.799 122.820 0.082 0.000 1.902 130 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 130 A C 2.428 180.027 177.584 0.026 0.000 1.181 130 A CA 2.059 54.124 52.037 0.047 0.000 0.623 130 A CB -0.854 18.176 19.000 0.050 0.000 0.818 130 A HN 0.234 nan 8.150 nan 0.000 0.443 131 T N -0.810 113.791 114.554 0.078 0.000 2.777 131 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 131 T C 2.055 176.718 174.700 -0.061 0.000 1.040 131 T CA 1.347 63.484 62.100 0.060 0.000 1.141 131 T CB -0.246 68.776 68.868 0.257 0.000 0.868 131 T HN 0.563 nan 8.240 nan 0.000 0.444 132 R N 1.150 121.672 120.500 0.036 0.000 2.091 132 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 132 R C 2.492 178.662 176.300 -0.217 0.000 1.136 132 R CA 1.372 57.343 56.100 -0.216 0.000 0.959 132 R CB -0.143 30.198 30.300 0.068 0.000 0.856 132 R HN 0.159 nan 8.270 nan 0.000 0.437 133 K N 0.495 120.834 120.400 -0.100 0.000 2.057 133 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 133 K C 1.520 178.044 176.600 -0.127 0.000 1.049 133 K CA 1.578 57.812 56.287 -0.088 0.000 0.931 133 K CB -0.203 32.273 32.500 -0.040 0.000 0.714 133 K HN 0.205 nan 8.250 nan 0.000 0.440 134 N N 1.548 120.158 118.700 -0.149 0.000 2.149 134 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 134 N C 1.698 177.061 175.510 -0.246 0.000 1.019 134 N CA 0.837 53.779 53.050 -0.179 0.000 0.857 134 N CB -0.396 37.967 38.487 -0.206 0.000 0.997 134 N HN 0.153 nan 8.380 nan 0.000 0.426 135 L N 1.345 122.351 121.223 -0.361 0.000 2.456 135 L HA -0.058 4.281 4.340 -0.001 0.000 0.224 135 L C 1.700 178.402 176.870 -0.281 0.000 1.148 135 L CA 1.153 55.719 54.840 -0.456 0.000 0.825 135 L CB -0.238 41.357 42.059 -0.773 0.000 0.937 135 L HN 0.033 nan 8.230 nan 0.000 0.450 136 Q N 0.325 120.016 119.800 -0.182 0.000 2.167 136 Q HA -0.014 4.325 4.340 -0.001 0.000 0.202 136 Q C 0.346 176.314 176.000 -0.052 0.000 0.970 136 Q CA 1.050 56.801 55.803 -0.086 0.000 0.855 136 Q CB -0.042 28.655 28.738 -0.067 0.000 0.911 136 Q HN 0.594 nan 8.270 nan 0.000 0.438 137 E N 0.893 121.051 120.200 -0.070 0.000 2.873 137 E HA 0.272 4.621 4.350 -0.001 0.000 0.232 137 E C -2.464 174.103 176.600 -0.055 0.000 1.123 137 E CA -1.645 54.730 56.400 -0.042 0.000 0.809 137 E CB 1.457 31.138 29.700 -0.032 0.000 1.366 137 E HN 0.058 nan 8.360 nan 0.000 0.400 138 P HA -0.003 nan 4.420 nan 0.000 0.268 138 P C -0.498 176.810 177.300 0.014 0.000 1.205 138 P CA 0.102 63.173 63.100 -0.049 0.000 0.771 138 P CB 0.960 32.652 31.700 -0.014 0.000 0.858 139 S N 1.139 116.859 115.700 0.033 0.000 2.720 139 S HA 0.385 4.854 4.470 -0.001 0.000 0.287 139 S C 0.758 175.427 174.600 0.115 0.000 1.168 139 S CA -0.877 57.347 58.200 0.040 0.000 0.832 139 S CB 0.566 63.766 63.200 -0.001 0.000 1.166 139 S HN 0.188 nan 8.310 nan 0.000 0.493 140 L N 0.926 122.155 121.223 0.009 0.000 2.353 140 L HA 0.001 4.340 4.340 -0.001 0.000 0.220 140 L C 2.327 179.275 176.870 0.130 0.000 1.133 140 L CA 1.506 56.330 54.840 -0.027 0.000 0.798 140 L CB -0.773 41.200 42.059 -0.144 0.000 0.922 140 L HN 1.010 nan 8.230 nan 0.000 0.445 141 T N -5.873 108.731 114.554 0.082 0.000 3.086 141 T HA -0.064 4.286 4.350 -0.001 0.000 0.250 141 T C 1.842 176.557 174.700 0.025 0.000 1.074 141 T CA 0.130 62.265 62.100 0.058 0.000 0.988 141 T CB -0.513 68.362 68.868 0.012 0.000 0.988 141 T HN 0.327 nan 8.240 nan 0.000 0.530 142 C N 1.134 120.423 119.300 -0.018 0.000 2.391 142 C HA -0.099 4.360 4.460 -0.001 0.000 0.276 142 C C 1.615 176.348 174.990 -0.428 0.000 1.217 142 C CA 0.746 59.567 59.018 -0.329 0.000 1.766 142 C CB -1.590 25.767 27.740 -0.639 0.000 2.046 142 C HN 0.676 nan 8.230 nan 0.000 0.475 143 F N 0.439 120.407 119.950 0.029 0.000 2.664 143 F HA 0.216 4.743 4.527 -0.000 0.000 0.303 143 F C 1.662 177.480 175.800 0.031 0.000 1.092 143 F CA 0.142 58.164 58.000 0.038 0.000 1.305 143 F CB -0.499 38.473 39.000 -0.047 0.000 1.054 143 F HN 0.131 nan 8.300 nan 0.000 0.565 144 D N 0.504 120.987 120.400 0.139 0.000 2.116 144 D HA -0.250 4.389 4.640 -0.001 0.000 0.193 144 D C 2.195 178.557 176.300 0.104 0.000 0.998 144 D CA 1.383 55.434 54.000 0.086 0.000 0.836 144 D CB -0.253 40.575 40.800 0.046 0.000 0.951 144 D HN 0.358 nan 8.370 nan 0.000 0.449 145 Q N -0.022 119.845 119.800 0.112 0.000 2.046 145 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 145 Q C 2.043 178.146 176.000 0.172 0.000 0.975 145 Q CA 1.525 57.397 55.803 0.116 0.000 0.836 145 Q CB -0.060 28.733 28.738 0.091 0.000 0.896 145 Q HN 0.217 nan 8.270 nan 0.000 0.428 146 A N 0.657 123.625 122.820 0.247 0.000 1.898 146 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 146 A C 1.989 179.831 177.584 0.430 0.000 1.181 146 A CA 1.624 53.873 52.037 0.352 0.000 0.620 146 A CB -0.732 18.574 19.000 0.510 0.000 0.819 146 A HN 0.589 nan 8.150 nan 0.000 0.442 147 Q N -0.606 119.373 119.800 0.298 0.000 2.084 147 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 147 Q C 2.068 178.233 176.000 0.276 0.000 0.978 147 Q CA 1.587 57.469 55.803 0.131 0.000 0.844 147 Q CB -0.519 28.131 28.738 -0.145 0.000 0.898 147 Q HN 0.594 nan 8.270 nan 0.000 0.426 148 G N 1.134 110.057 108.800 0.206 0.000 2.440 148 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 148 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 148 G C 1.446 176.486 174.900 0.234 0.000 1.154 148 G CA 0.748 45.967 45.100 0.198 0.000 0.767 148 G HN 0.185 nan 8.290 nan 0.000 0.552 149 K N 0.522 121.048 120.400 0.210 0.000 2.057 149 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 149 K C 2.805 179.521 176.600 0.193 0.000 1.050 149 K CA 1.432 57.823 56.287 0.173 0.000 0.935 149 K CB -1.007 31.574 32.500 0.134 0.000 0.715 149 K HN 0.463 nan 8.250 nan 0.000 0.439 150 V N -0.732 119.344 119.914 0.271 0.000 2.548 150 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 150 V C 2.465 178.701 176.094 0.236 0.000 1.055 150 V CA 1.533 63.989 62.300 0.261 0.000 1.065 150 V CB -0.804 31.249 31.823 0.383 0.000 0.681 150 V HN 0.289 nan 8.190 nan 0.000 0.462 151 H N 1.208 120.411 119.070 0.222 0.000 2.319 151 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 151 H C 2.364 177.743 175.328 0.085 0.000 1.092 151 H CA 2.293 58.429 56.048 0.146 0.000 1.302 151 H CB -0.089 29.803 29.762 0.217 0.000 1.373 151 H HN 0.533 nan 8.280 nan 0.000 0.497 152 S N 0.581 116.394 115.700 0.189 0.000 2.368 152 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 152 S C 2.545 177.134 174.600 -0.018 0.000 1.029 152 S CA 0.854 59.104 58.200 0.085 0.000 0.988 152 S CB -0.177 63.094 63.200 0.118 0.000 0.838 152 S HN 0.312 nan 8.310 nan 0.000 0.462 153 L N 0.830 122.057 121.223 0.008 0.000 2.012 153 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 153 L C 2.569 179.391 176.870 -0.079 0.000 1.073 153 L CA 1.388 56.219 54.840 -0.015 0.000 0.748 153 L CB -0.531 41.540 42.059 0.019 0.000 0.891 153 L HN 0.365 nan 8.230 nan 0.000 0.431 154 M N -0.839 118.676 119.600 -0.142 0.000 2.086 154 M HA -0.237 4.242 4.480 -0.001 0.000 0.261 154 M C 2.269 178.180 176.300 -0.648 0.000 1.067 154 M CA 1.742 56.873 55.300 -0.283 0.000 1.116 154 M CB -0.448 32.008 32.600 -0.240 0.000 1.348 154 M HN 0.220 nan 8.290 nan 0.000 0.407 155 E N 0.713 120.414 120.200 -0.832 0.000 2.110 155 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 155 E C 1.730 178.170 176.600 -0.267 0.000 0.988 155 E CA 1.297 57.230 56.400 -0.778 0.000 0.804 155 E CB 0.208 29.635 29.700 -0.455 0.000 0.745 155 E HN 0.429 nan 8.360 nan 0.000 0.458 156 K N -0.441 119.863 120.400 -0.160 0.000 2.242 156 K HA -0.006 4.314 4.320 -0.001 0.000 0.200 156 K C 1.163 177.745 176.600 -0.029 0.000 1.050 156 K CA 0.992 57.246 56.287 -0.054 0.000 0.981 156 K CB 0.356 32.841 32.500 -0.026 0.000 0.795 156 K HN 0.093 nan 8.250 nan 0.000 0.477 157 D N -0.318 120.062 120.400 -0.033 0.000 3.012 157 D HA -0.028 4.611 4.640 -0.001 0.000 0.284 157 D C 1.975 178.312 176.300 0.061 0.000 1.259 157 D CA 1.127 55.134 54.000 0.013 0.000 1.036 157 D CB -0.304 40.505 40.800 0.015 0.000 1.167 157 D HN -0.001 nan 8.370 nan 0.000 0.429 158 S N 0.187 115.945 115.700 0.096 0.000 2.387 158 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 158 S C 2.131 176.947 174.600 0.361 0.000 1.026 158 S CA 0.481 58.844 58.200 0.271 0.000 0.972 158 S CB -0.753 62.604 63.200 0.261 0.000 0.814 158 S HN 0.275 nan 8.310 nan 0.000 0.477 159 Y N 4.300 124.594 120.300 -0.011 0.000 2.114 159 Y HA 0.021 4.570 4.550 -0.002 0.000 0.284 159 Y C -1.093 174.763 175.900 -0.073 0.000 1.143 159 Y CA 1.188 59.176 58.100 -0.187 0.000 1.135 159 Y CB -1.561 36.480 38.460 -0.698 0.000 0.980 159 Y HN 0.208 nan 8.280 nan 0.000 0.499 160 P HA -0.167 nan 4.420 nan 0.000 0.216 160 P C 1.297 178.482 177.300 -0.191 0.000 1.150 160 P CA 2.270 65.212 63.100 -0.263 0.000 0.837 160 P CB -0.120 31.516 31.700 -0.106 0.000 0.786 161 R N -1.808 118.664 120.500 -0.045 0.000 2.075 161 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 161 R C 2.264 178.439 176.300 -0.209 0.000 1.126 161 R CA 1.185 57.300 56.100 0.024 0.000 0.963 161 R CB -1.132 29.329 30.300 0.269 0.000 0.858 161 R HN 0.196 nan 8.270 nan 0.000 0.435 162 F N 1.876 121.439 119.950 -0.645 0.000 2.126 162 F HA -0.174 4.350 4.527 -0.004 0.000 0.299 162 F C 1.801 177.221 175.800 -0.632 0.000 1.096 162 F CA 1.462 58.767 58.000 -1.158 0.000 1.255 162 F CB -0.294 38.330 39.000 -0.628 0.000 0.997 162 F HN -0.096 nan 8.300 nan 0.000 0.479 163 L N -0.013 120.787 121.223 -0.704 0.000 2.362 163 L HA -0.111 4.228 4.340 -0.001 0.000 0.219 163 L C 1.923 178.598 176.870 -0.325 0.000 1.134 163 L CA 0.967 55.359 54.840 -0.745 0.000 0.807 163 L CB -0.518 41.147 42.059 -0.657 0.000 0.927 163 L HN 0.131 nan 8.230 nan 0.000 0.447 164 R N -0.523 119.819 120.500 -0.263 0.000 2.362 164 R HA 0.094 4.433 4.340 -0.001 0.000 0.227 164 R C 0.880 177.124 176.300 -0.094 0.000 0.905 164 R CA -0.040 55.985 56.100 -0.124 0.000 1.067 164 R CB 0.246 30.499 30.300 -0.079 0.000 1.078 164 R HN 0.251 nan 8.270 nan 0.000 0.516 165 S N 1.153 116.750 115.700 -0.171 0.000 2.580 165 S HA 0.071 4.540 4.470 -0.001 0.000 0.274 165 S C 1.179 175.755 174.600 -0.039 0.000 1.329 165 S CA -0.758 57.406 58.200 -0.060 0.000 1.036 165 S CB 1.768 64.926 63.200 -0.070 0.000 0.919 165 S HN 0.329 nan 8.310 nan 0.000 0.515 166 K N 2.498 122.908 120.400 0.017 0.000 2.147 166 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 166 K C 2.006 178.607 176.600 0.002 0.000 1.049 166 K CA 1.349 57.636 56.287 -0.001 0.000 0.936 166 K CB -0.401 32.109 32.500 0.016 0.000 0.722 166 K HN 0.717 nan 8.250 nan 0.000 0.446 167 M N 0.293 119.930 119.600 0.062 0.000 2.082 167 M HA -0.252 4.228 4.480 -0.001 0.000 0.258 167 M C 2.160 178.497 176.300 0.062 0.000 1.069 167 M CA 1.964 57.331 55.300 0.111 0.000 1.102 167 M CB -0.257 32.498 32.600 0.258 0.000 1.336 167 M HN 0.356 nan 8.290 nan 0.000 0.404 168 Y N 0.736 120.900 120.300 -0.226 0.000 2.206 168 Y HA -0.073 4.478 4.550 0.001 0.000 0.292 168 Y C 1.796 177.563 175.900 -0.221 0.000 1.123 168 Y CA 1.598 59.491 58.100 -0.344 0.000 1.142 168 Y CB -0.418 37.490 38.460 -0.920 0.000 1.006 168 Y HN 0.206 nan 8.280 nan 0.000 0.518 169 L N 0.069 121.111 121.223 -0.301 0.000 2.191 169 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 169 L C 1.539 178.239 176.870 -0.284 0.000 1.103 169 L CA 1.232 55.874 54.840 -0.329 0.000 0.769 169 L CB -0.495 41.473 42.059 -0.151 0.000 0.908 169 L HN 0.157 nan 8.230 nan 0.000 0.438 170 D N 0.097 120.377 120.400 -0.201 0.000 2.348 170 D HA -0.057 4.582 4.640 -0.001 0.000 0.216 170 D C 2.059 178.247 176.300 -0.187 0.000 0.970 170 D CA 0.886 54.796 54.000 -0.150 0.000 0.889 170 D CB 0.097 40.849 40.800 -0.080 0.000 0.912 170 D HN 0.343 nan 8.370 nan 0.000 0.524 171 L N -0.044 121.009 121.223 -0.283 0.000 2.591 171 L HA 0.039 4.378 4.340 -0.001 0.000 0.228 171 L C 0.157 176.798 176.870 -0.382 0.000 1.133 171 L CA -0.200 54.448 54.840 -0.319 0.000 0.880 171 L CB -0.071 41.765 42.059 -0.372 0.000 1.033 171 L HN -0.056 nan 8.230 nan 0.000 0.450 172 L N 0.000 120.992 121.223 -0.384 0.000 2.949 172 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 172 L CA 0.000 54.635 54.840 -0.342 0.000 0.813 172 L CB 0.000 41.921 42.059 -0.230 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502