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 1m5q_1_G DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.803 175.800 0.004 0.000 0.967 12 F CA 0.000 58.003 58.000 0.005 0.000 1.383 12 F CB 0.000 39.008 39.000 0.014 0.000 1.145 13 V N 1.066 121.063 119.914 0.137 0.000 2.287 13 V HA -0.331 3.789 4.120 0.000 0.000 0.248 13 V C 2.730 178.885 176.094 0.102 0.000 1.053 13 V CA 2.714 65.079 62.300 0.107 0.000 1.027 13 V CB -0.764 31.072 31.823 0.022 0.000 0.646 13 V HN 0.680 nan 8.190 nan 0.000 0.447 14 A N -0.080 122.788 122.820 0.081 0.000 1.883 14 A HA -0.258 4.062 4.320 0.000 0.000 0.217 14 A C 2.112 179.737 177.584 0.067 0.000 1.186 14 A CA 2.106 54.177 52.037 0.057 0.000 0.624 14 A CB -0.562 18.459 19.000 0.036 0.000 0.822 14 A HN 0.559 nan 8.150 nan 0.000 0.444 15 E N 0.053 120.311 120.200 0.098 0.000 2.110 15 E HA -0.086 4.264 4.350 0.000 0.000 0.193 15 E C 1.868 178.499 176.600 0.052 0.000 0.988 15 E CA 0.912 57.355 56.400 0.071 0.000 0.804 15 E CB -0.293 29.450 29.700 0.071 0.000 0.745 15 E HN 0.636 nan 8.360 nan 0.000 0.458 16 L N 0.280 121.554 121.223 0.085 0.000 2.179 16 L HA -0.079 4.261 4.340 0.000 0.000 0.208 16 L C 1.723 178.624 176.870 0.051 0.000 1.096 16 L CA 0.711 55.588 54.840 0.061 0.000 0.779 16 L CB -0.259 41.866 42.059 0.110 0.000 0.922 16 L HN 0.141 nan 8.230 nan 0.000 0.443 17 N N 0.275 119.009 118.700 0.056 0.000 2.223 17 N HA -0.229 4.511 4.740 0.000 0.000 0.185 17 N C 1.634 177.165 175.510 0.034 0.000 1.016 17 N CA 1.044 54.118 53.050 0.040 0.000 0.863 17 N CB -0.193 38.316 38.487 0.037 0.000 0.983 17 N HN 0.282 nan 8.380 nan 0.000 0.429 18 N N 0.350 119.071 118.700 0.034 0.000 2.453 18 N HA -0.092 4.648 4.740 0.000 0.000 0.183 18 N C 0.691 176.219 175.510 0.030 0.000 1.041 18 N CA 0.565 53.636 53.050 0.034 0.000 0.900 18 N CB 0.091 38.599 38.487 0.035 0.000 0.961 18 N HN 0.293 nan 8.380 nan 0.000 0.443 19 L N 0.982 122.220 121.223 0.024 0.000 2.607 19 L HA 0.250 4.590 4.340 0.000 0.000 0.228 19 L C 0.294 177.178 176.870 0.024 0.000 1.123 19 L CA -0.257 54.595 54.840 0.019 0.000 0.890 19 L CB 0.139 42.203 42.059 0.009 0.000 1.103 19 L HN 0.091 nan 8.230 nan 0.000 0.468 20 L N 0.787 122.024 121.223 0.025 0.000 2.540 20 L HA 0.061 4.401 4.340 0.000 0.000 0.276 20 L C 1.421 178.307 176.870 0.027 0.000 1.212 20 L CA 1.016 55.868 54.840 0.020 0.000 0.893 20 L CB 0.281 42.344 42.059 0.006 0.000 1.138 20 L HN 0.398 nan 8.230 nan 0.000 0.491 21 G N 1.913 110.735 108.800 0.038 0.000 2.195 21 G HA2 -0.202 3.759 3.960 0.000 0.000 0.246 21 G HA3 -0.202 3.759 3.960 0.000 0.000 0.246 21 G C 0.285 175.207 174.900 0.037 0.000 0.984 21 G CA -0.444 44.682 45.100 0.043 0.000 0.633 21 G HN 0.452 nan 8.290 nan 0.000 0.525 22 R N 0.798 121.316 120.500 0.031 0.000 2.720 22 R HA 0.613 4.953 4.340 0.000 0.000 0.272 22 R C 0.131 176.446 176.300 0.024 0.000 0.991 22 R CA -0.979 55.135 56.100 0.024 0.000 1.010 22 R CB 0.740 31.050 30.300 0.017 0.000 1.141 22 R HN 0.498 nan 8.270 nan 0.000 0.494 23 E N 1.161 121.373 120.200 0.019 0.000 2.354 23 E HA 0.319 4.670 4.350 0.000 0.000 0.269 23 E C -0.588 176.022 176.600 0.017 0.000 1.036 23 E CA -0.511 55.901 56.400 0.020 0.000 0.876 23 E CB 0.861 30.570 29.700 0.016 0.000 1.009 23 E HN 0.389 nan 8.360 nan 0.000 0.416 24 V N 0.661 120.588 119.914 0.022 0.000 3.206 24 V HA 0.484 4.604 4.120 0.000 0.000 0.305 24 V C -1.193 174.915 176.094 0.024 0.000 1.257 24 V CA -1.081 61.228 62.300 0.016 0.000 1.057 24 V CB 1.679 33.510 31.823 0.013 0.000 1.075 24 V HN 0.803 nan 8.190 nan 0.000 0.443 25 Q N 0.818 120.629 119.800 0.018 0.000 2.337 25 Q HA 0.787 5.127 4.340 0.000 0.000 0.266 25 Q C -1.915 174.086 176.000 0.002 0.000 1.023 25 Q CA -0.729 55.085 55.803 0.018 0.000 0.829 25 Q CB 2.353 31.098 28.738 0.012 0.000 1.306 25 Q HN 0.835 nan 8.270 nan 0.000 0.449 26 V N 3.886 123.809 119.914 0.016 0.000 2.444 26 V HA 0.379 4.499 4.120 0.000 0.000 0.294 26 V C -0.529 175.542 176.094 -0.039 0.000 1.022 26 V CA -0.815 61.478 62.300 -0.011 0.000 0.850 26 V CB 1.645 33.501 31.823 0.055 0.000 0.992 26 V HN 0.622 nan 8.190 nan 0.000 0.426 27 V N 6.479 126.269 119.914 -0.207 0.000 2.370 27 V HA 0.467 4.587 4.120 0.000 0.000 0.279 27 V C 0.045 176.089 176.094 -0.085 0.000 1.029 27 V CA -0.371 61.806 62.300 -0.206 0.000 0.870 27 V CB 1.371 32.897 31.823 -0.494 0.000 0.984 27 V HN 0.632 nan 8.190 nan 0.000 0.451 28 L N 3.613 124.851 121.223 0.026 0.000 2.344 28 L HA 0.411 4.751 4.340 0.000 0.000 0.272 28 L C 1.525 178.457 176.870 0.102 0.000 1.035 28 L CA -0.418 54.477 54.840 0.093 0.000 0.807 28 L CB 1.852 43.989 42.059 0.130 0.000 1.237 28 L HN 0.760 nan 8.230 nan 0.000 0.442 29 S N -0.443 115.352 115.700 0.158 0.000 2.547 29 S HA -0.126 4.344 4.470 0.000 0.000 0.235 29 S C 1.100 175.781 174.600 0.135 0.000 0.980 29 S CA 0.798 59.088 58.200 0.150 0.000 0.941 29 S CB -0.543 62.759 63.200 0.169 0.000 0.763 29 S HN 0.849 nan 8.310 nan 0.000 0.532 30 N N 1.172 119.941 118.700 0.115 0.000 2.398 30 N HA 0.207 4.947 4.740 0.000 0.000 0.188 30 N C 1.240 176.778 175.510 0.047 0.000 1.122 30 N CA 0.673 53.759 53.050 0.061 0.000 0.866 30 N CB -0.482 38.009 38.487 0.006 0.000 0.970 30 N HN 0.587 nan 8.380 nan 0.000 0.462 31 G N -0.433 108.399 108.800 0.053 0.000 2.175 31 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 31 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 31 G C -0.349 174.560 174.900 0.016 0.000 0.982 31 G CA 0.071 45.192 45.100 0.034 0.000 0.641 31 G HN 0.497 nan 8.290 nan 0.000 0.527 32 E N -0.439 119.781 120.200 0.033 0.000 2.349 32 E HA 0.546 4.896 4.350 0.000 0.000 0.262 32 E C -0.335 176.247 176.600 -0.030 0.000 1.088 32 E CA -0.391 56.005 56.400 -0.007 0.000 0.899 32 E CB 2.078 31.839 29.700 0.101 0.000 1.044 32 E HN 0.135 nan 8.360 nan 0.000 0.420 33 V N 2.766 122.574 119.914 -0.178 0.000 2.525 33 V HA 0.246 4.366 4.120 0.000 0.000 0.299 33 V C -1.384 174.516 176.094 -0.322 0.000 1.034 33 V CA -0.763 61.452 62.300 -0.141 0.000 0.863 33 V CB 0.701 32.464 31.823 -0.101 0.000 0.999 33 V HN 0.551 nan 8.190 nan 0.000 0.423 34 Y N 3.176 123.471 120.300 -0.009 0.000 2.377 34 Y HA 0.607 5.158 4.550 0.000 0.000 0.339 34 Y C 0.209 176.110 175.900 0.003 0.000 1.011 34 Y CA -0.531 57.575 58.100 0.009 0.000 1.093 34 Y CB 1.974 40.437 38.460 0.004 0.000 1.201 34 Y HN 0.487 nan 8.280 nan 0.000 0.455 35 K N 2.190 122.657 120.400 0.111 0.000 2.345 35 K HA 0.811 5.131 4.320 0.000 0.000 0.255 35 K C -0.588 176.065 176.600 0.089 0.000 0.934 35 K CA -0.435 55.894 56.287 0.070 0.000 0.801 35 K CB 1.405 33.918 32.500 0.022 0.000 1.137 35 K HN 0.909 nan 8.250 nan 0.000 0.424 36 G N 1.056 109.897 108.800 0.068 0.000 2.428 36 G HA2 0.218 4.178 3.960 0.000 0.000 0.304 36 G HA3 0.218 4.178 3.960 0.000 0.000 0.304 36 G C -1.607 173.317 174.900 0.041 0.000 1.303 36 G CA -0.778 44.355 45.100 0.056 0.000 0.825 36 G HN 0.381 nan 8.290 nan 0.000 0.484 37 V N 1.261 121.197 119.914 0.035 0.000 2.555 37 V HA 0.263 4.383 4.120 0.000 0.000 0.286 37 V C 0.938 177.067 176.094 0.059 0.000 1.044 37 V CA -0.456 61.870 62.300 0.044 0.000 1.026 37 V CB 1.375 33.226 31.823 0.047 0.000 0.981 37 V HN 0.592 nan 8.190 nan 0.000 0.480 38 L N 4.794 126.051 121.223 0.057 0.000 2.485 38 L HA 0.121 4.461 4.340 0.000 0.000 0.279 38 L C 1.179 178.104 176.870 0.093 0.000 1.124 38 L CA 0.006 54.884 54.840 0.063 0.000 0.888 38 L CB 0.203 42.288 42.059 0.043 0.000 1.217 38 L HN 0.860 nan 8.230 nan 0.000 0.464 39 H N 4.107 123.174 119.070 -0.006 0.000 2.451 39 H HA 0.383 4.939 4.556 0.000 0.000 0.294 39 H C -0.013 175.325 175.328 0.016 0.000 1.028 39 H CA 0.880 56.925 56.048 -0.003 0.000 1.349 39 H CB 0.586 30.328 29.762 -0.034 0.000 1.444 39 H HN 0.641 nan 8.280 nan 0.000 0.538 40 A N -0.188 122.626 122.820 -0.009 0.000 2.605 40 A HA 0.564 4.884 4.320 0.000 0.000 0.294 40 A C -1.792 175.814 177.584 0.037 0.000 1.062 40 A CA -0.080 51.934 52.037 -0.039 0.000 0.682 40 A CB 1.206 20.181 19.000 -0.040 0.000 1.278 40 A HN 0.262 nan 8.150 nan 0.000 0.410 41 V N 2.198 122.132 119.914 0.034 0.000 2.777 41 V HA 0.693 4.814 4.120 0.000 0.000 0.306 41 V C -1.629 174.492 176.094 0.046 0.000 1.112 41 V CA -0.261 62.074 62.300 0.059 0.000 0.917 41 V CB 1.901 33.768 31.823 0.072 0.000 1.018 41 V HN 1.287 nan 8.190 nan 0.000 0.426 42 D N 4.136 124.564 120.400 0.047 0.000 2.569 42 D HA 0.397 5.037 4.640 0.000 0.000 0.266 42 D C 0.600 176.895 176.300 -0.008 0.000 1.164 42 D CA -0.613 53.399 54.000 0.021 0.000 1.071 42 D CB 0.619 41.434 40.800 0.026 0.000 1.183 42 D HN 0.302 nan 8.370 nan 0.000 0.613 43 N N -0.659 118.021 118.700 -0.034 0.000 2.289 43 N HA -0.123 4.617 4.740 0.000 0.000 0.184 43 N C 1.128 176.558 175.510 -0.133 0.000 1.016 43 N CA 0.918 53.928 53.050 -0.067 0.000 0.872 43 N CB -0.182 38.267 38.487 -0.063 0.000 0.973 43 N HN 0.525 nan 8.380 nan 0.000 0.433 44 Q N 0.287 119.985 119.800 -0.172 0.000 2.403 44 Q HA 0.248 4.589 4.340 0.000 0.000 0.203 44 Q C 0.059 175.844 176.000 -0.359 0.000 0.932 44 Q CA -0.125 55.452 55.803 -0.376 0.000 0.945 44 Q CB 0.325 28.779 28.738 -0.473 0.000 1.045 44 Q HN 0.227 nan 8.270 nan 0.000 0.511 45 L N 0.583 121.736 121.223 -0.115 0.000 4.089 45 L HA -0.231 4.109 4.340 0.000 0.000 0.408 45 L C -0.570 176.391 176.870 0.152 0.000 1.184 45 L CA -0.282 54.575 54.840 0.028 0.000 0.947 45 L CB -1.742 40.333 42.059 0.027 0.000 2.066 45 L HN 0.359 nan 8.230 nan 0.000 0.851 46 N N 0.865 119.662 118.700 0.160 0.000 2.482 46 N HA 0.575 5.315 4.740 0.000 0.000 0.260 46 N C -0.056 175.546 175.510 0.155 0.000 1.236 46 N CA 0.245 53.425 53.050 0.217 0.000 0.938 46 N CB 1.341 39.952 38.487 0.206 0.000 1.128 46 N HN 0.226 nan 8.380 nan 0.000 0.448 47 I N 0.925 121.580 120.570 0.142 0.000 2.582 47 I HA 0.244 4.415 4.170 0.000 0.000 0.292 47 I C -0.670 175.491 176.117 0.075 0.000 1.066 47 I CA -0.886 60.477 61.300 0.105 0.000 1.053 47 I CB 2.289 40.344 38.000 0.091 0.000 1.241 47 I HN -0.005 nan 8.210 nan 0.000 0.421 48 V N 6.737 126.691 119.914 0.067 0.000 2.417 48 V HA 0.475 4.595 4.120 0.000 0.000 0.291 48 V C -0.126 175.953 176.094 -0.025 0.000 1.024 48 V CA -0.520 61.766 62.300 -0.023 0.000 0.861 48 V CB 1.698 33.579 31.823 0.097 0.000 0.985 48 V HN 0.444 nan 8.190 nan 0.000 0.436 49 L N 4.021 125.157 121.223 -0.144 0.000 2.334 49 L HA 0.852 5.192 4.340 0.000 0.000 0.276 49 L C 0.262 177.045 176.870 -0.145 0.000 1.014 49 L CA -0.567 54.228 54.840 -0.075 0.000 0.815 49 L CB 1.904 43.936 42.059 -0.045 0.000 1.268 49 L HN 0.720 nan 8.230 nan 0.000 0.428 50 A N 2.007 124.778 122.820 -0.081 0.000 2.324 50 A HA 0.472 4.792 4.320 0.000 0.000 0.330 50 A C 0.114 177.668 177.584 -0.049 0.000 1.165 50 A CA -0.555 51.397 52.037 -0.141 0.000 0.813 50 A CB 0.521 19.427 19.000 -0.157 0.000 1.197 50 A HN 0.878 nan 8.150 nan 0.000 0.484 51 N N -0.687 117.988 118.700 -0.042 0.000 2.705 51 N HA -0.191 4.549 4.740 0.000 0.000 0.255 51 N C 0.130 175.664 175.510 0.040 0.000 1.008 51 N CA 1.084 54.135 53.050 0.002 0.000 0.742 51 N CB -1.146 37.336 38.487 -0.008 0.000 0.906 51 N HN 1.098 nan 8.380 nan 0.000 0.541 52 A N 0.203 123.079 122.820 0.092 0.000 2.264 52 A HA 0.796 5.116 4.320 0.000 0.000 0.304 52 A C 0.634 178.362 177.584 0.239 0.000 1.100 52 A CA 0.156 52.294 52.037 0.169 0.000 0.839 52 A CB 1.181 20.310 19.000 0.214 0.000 1.121 52 A HN 0.598 nan 8.150 nan 0.000 0.496 53 S N 0.114 115.949 115.700 0.226 0.000 2.564 53 S HA 0.659 5.129 4.470 0.000 0.000 0.274 53 S C -0.724 173.878 174.600 0.004 0.000 1.124 53 S CA -0.734 57.551 58.200 0.142 0.000 0.869 53 S CB 1.385 64.596 63.200 0.018 0.000 1.105 53 S HN 1.081 nan 8.310 nan 0.000 0.472 54 N N 1.097 119.713 118.700 -0.140 0.000 2.725 54 N HA 0.502 5.242 4.740 0.000 0.000 0.312 54 N C 0.497 175.866 175.510 -0.234 0.000 1.295 54 N CA -0.955 51.806 53.050 -0.482 0.000 0.914 54 N CB 0.083 38.133 38.487 -0.729 0.000 1.177 54 N HN 0.408 nan 8.380 nan 0.000 0.601 55 K N -0.570 119.694 120.400 -0.227 0.000 2.147 55 K HA 0.042 4.362 4.320 0.000 0.000 0.205 55 K C 1.440 177.991 176.600 -0.082 0.000 1.049 55 K CA 1.279 57.492 56.287 -0.123 0.000 0.936 55 K CB -0.929 31.511 32.500 -0.100 0.000 0.722 55 K HN 0.704 nan 8.250 nan 0.000 0.446 56 A N 0.041 122.817 122.820 -0.074 0.000 2.235 56 A HA 0.192 4.512 4.320 0.000 0.000 0.208 56 A C 1.354 178.911 177.584 -0.043 0.000 1.172 56 A CA 1.173 53.185 52.037 -0.042 0.000 0.786 56 A CB -0.374 18.615 19.000 -0.018 0.000 0.804 56 A HN 0.377 nan 8.150 nan 0.000 0.479 57 G N -0.739 108.026 108.800 -0.057 0.000 2.141 57 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 57 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 57 G C -0.180 174.670 174.900 -0.084 0.000 0.982 57 G CA 0.256 45.320 45.100 -0.061 0.000 0.662 57 G HN 0.640 nan 8.290 nan 0.000 0.527 58 E N 0.138 120.288 120.200 -0.083 0.000 2.331 58 E HA 0.566 4.916 4.350 0.000 0.000 0.272 58 E C 0.012 176.418 176.600 -0.323 0.000 1.036 58 E CA -0.107 56.168 56.400 -0.208 0.000 0.864 58 E CB 0.704 30.328 29.700 -0.127 0.000 1.035 58 E HN 0.172 nan 8.360 nan 0.000 0.408 59 K N 1.651 121.718 120.400 -0.554 0.000 2.259 59 K HA 0.564 4.884 4.320 0.000 0.000 0.249 59 K C -1.303 174.832 176.600 -0.776 0.000 0.942 59 K CA -0.425 55.608 56.287 -0.424 0.000 0.816 59 K CB 1.134 33.507 32.500 -0.211 0.000 1.155 59 K HN 0.301 nan 8.250 nan 0.000 0.428 60 F N 0.382 120.346 119.950 0.024 0.000 2.591 60 F HA 0.329 4.856 4.527 0.000 0.000 0.309 60 F C 1.331 177.104 175.800 -0.046 0.000 1.098 60 F CA -0.934 57.061 58.000 -0.008 0.000 0.937 60 F CB 1.779 40.769 39.000 -0.017 0.000 1.250 60 F HN 0.571 nan 8.300 nan 0.000 0.447 61 N N 0.983 119.753 118.700 0.118 0.000 2.069 61 N HA -0.093 4.647 4.740 0.000 0.000 0.191 61 N C 0.001 175.474 175.510 -0.061 0.000 1.031 61 N CA 1.167 54.227 53.050 0.016 0.000 0.852 61 N CB 0.252 38.748 38.487 0.014 0.000 1.018 61 N HN 0.367 nan 8.380 nan 0.000 0.423 62 R N 0.388 120.839 120.500 -0.081 0.000 2.621 62 R HA 0.430 4.770 4.340 0.000 0.000 0.284 62 R C -1.361 174.683 176.300 -0.426 0.000 0.998 62 R CA -0.654 55.238 56.100 -0.346 0.000 0.895 62 R CB 2.160 32.164 30.300 -0.493 0.000 1.195 62 R HN -0.159 nan 8.270 nan 0.000 0.450 63 V N 4.117 123.691 119.914 -0.566 0.000 2.443 63 V HA 0.463 4.583 4.120 0.000 0.000 0.293 63 V C -0.812 174.924 176.094 -0.598 0.000 1.021 63 V CA -0.739 61.237 62.300 -0.540 0.000 0.848 63 V CB 1.429 32.941 31.823 -0.517 0.000 0.998 63 V HN 0.513 nan 8.190 nan 0.000 0.424 64 F N 5.480 125.332 119.950 -0.163 0.000 2.371 64 F HA 0.591 5.118 4.527 0.000 0.000 0.363 64 F C 0.479 176.213 175.800 -0.110 0.000 1.122 64 F CA -0.226 57.720 58.000 -0.091 0.000 1.129 64 F CB 0.682 39.643 39.000 -0.064 0.000 1.173 64 F HN 0.264 nan 8.300 nan 0.000 0.489 68 R N 0.232 120.291 120.500 -0.734 0.000 2.193 68 R HA -0.031 4.309 4.340 0.000 0.000 0.229 68 R C 0.404 176.390 176.300 -0.524 0.000 1.110 68 R CA 2.168 57.903 56.100 -0.608 0.000 0.988 68 R CB -0.303 29.545 30.300 -0.753 0.000 0.871 68 R HN 0.525 nan 8.270 nan 0.000 0.458 69 Y N -0.465 119.778 120.300 -0.094 0.000 2.458 69 Y HA 0.253 4.803 4.550 0.000 0.000 0.256 69 Y C 0.402 176.309 175.900 0.012 0.000 1.159 69 Y CA -0.356 57.724 58.100 -0.032 0.000 1.261 69 Y CB 0.612 39.047 38.460 -0.041 0.000 1.119 69 Y HN -0.121 nan 8.280 nan 0.000 0.524 70 I N 0.353 120.992 120.570 0.116 0.000 2.352 70 I HA 0.055 4.226 4.170 0.000 0.000 0.290 70 I C 0.656 176.841 176.117 0.113 0.000 1.036 70 I CA -0.172 61.200 61.300 0.119 0.000 1.336 70 I CB 1.343 39.432 38.000 0.149 0.000 1.407 70 I HN -0.040 nan 8.210 nan 0.000 0.497 71 V N 5.419 125.387 119.914 0.090 0.000 2.374 71 V HA 0.008 4.128 4.120 0.000 0.000 0.241 71 V C 0.428 176.660 176.094 0.230 0.000 1.034 71 V CA 0.981 63.366 62.300 0.141 0.000 1.037 71 V CB -0.542 31.367 31.823 0.142 0.000 0.682 71 V HN 0.869 nan 8.190 nan 0.000 0.463 72 H N -1.905 117.222 119.070 0.096 0.000 3.024 72 H HA 0.534 5.091 4.556 0.001 0.000 0.324 72 H C -1.970 173.381 175.328 0.039 0.000 1.347 72 H CA -1.121 54.970 56.048 0.072 0.000 1.182 72 H CB 1.515 31.300 29.762 0.039 0.000 1.889 72 H HN 0.108 nan 8.280 nan 0.000 0.528 73 I N 2.318 122.925 120.570 0.061 0.000 2.433 73 I HA 0.259 4.429 4.170 0.000 0.000 0.292 73 I C -0.722 175.410 176.117 0.025 0.000 1.001 73 I CA -0.250 61.044 61.300 -0.009 0.000 1.119 73 I CB 1.770 39.742 38.000 -0.047 0.000 1.289 73 I HN 0.424 nan 8.210 nan 0.000 0.438 74 D N 3.989 124.413 120.400 0.040 0.000 2.457 74 D HA 0.497 5.137 4.640 0.000 0.000 0.240 74 D C -0.850 175.451 176.300 0.002 0.000 1.041 74 D CA -0.491 53.534 54.000 0.040 0.000 0.861 74 D CB 2.324 43.181 40.800 0.094 0.000 1.394 74 D HN 0.357 nan 8.370 nan 0.000 0.473 75 S N -0.591 115.100 115.700 -0.015 0.000 2.538 75 S HA 0.432 4.902 4.470 0.000 0.000 0.288 75 S C 0.439 175.027 174.600 -0.019 0.000 1.108 75 S CA -0.579 57.610 58.200 -0.019 0.000 0.971 75 S CB 1.268 64.449 63.200 -0.031 0.000 1.041 75 S HN 0.442 nan 8.310 nan 0.000 0.483 76 T N 0.577 115.123 114.554 -0.015 0.000 3.069 76 T HA 0.360 4.710 4.350 0.000 0.000 0.252 76 T C 0.150 174.838 174.700 -0.021 0.000 1.053 76 T CA -0.203 61.887 62.100 -0.017 0.000 0.964 76 T CB -0.193 68.669 68.868 -0.010 0.000 1.005 76 T HN 0.652 nan 8.240 nan 0.000 0.532 77 E N 1.449 121.636 120.200 -0.022 0.000 2.248 77 E HA 0.434 4.784 4.350 0.000 0.000 0.272 77 E C -0.517 176.060 176.600 -0.038 0.000 1.008 77 E CA -0.924 55.461 56.400 -0.025 0.000 0.856 77 E CB 1.644 31.334 29.700 -0.016 0.000 1.120 77 E HN 0.185 nan 8.360 nan 0.000 0.397 78 R N 2.401 122.874 120.500 -0.046 0.000 2.239 78 R HA 0.207 4.548 4.340 0.000 0.000 0.332 78 R C -0.726 175.536 176.300 -0.063 0.000 0.988 78 R CA -0.462 55.596 56.100 -0.070 0.000 0.859 78 R CB 0.441 30.692 30.300 -0.082 0.000 1.148 78 R HN 0.418 nan 8.270 nan 0.000 0.482 79 R N 5.350 125.815 120.500 -0.059 0.000 2.494 79 R HA 0.339 4.679 4.340 0.000 0.000 0.305 79 R C -0.273 176.008 176.300 -0.031 0.000 0.959 79 R CA -0.905 55.177 56.100 -0.030 0.000 0.864 79 R CB 1.806 32.102 30.300 -0.007 0.000 1.159 79 R HN 0.585 nan 8.270 nan 0.000 0.446 80 I N 2.648 123.221 120.570 0.005 0.000 2.436 80 I HA -0.013 4.157 4.170 0.000 0.000 0.289 80 I C 0.731 176.956 176.117 0.179 0.000 1.083 80 I CA 0.365 61.708 61.300 0.071 0.000 1.372 80 I CB 0.157 38.234 38.000 0.128 0.000 1.408 80 I HN 0.410 nan 8.210 nan 0.000 0.516 84 E N 0.871 121.073 120.200 0.002 0.000 2.077 84 E HA -0.148 4.203 4.350 0.000 0.000 0.193 84 E C 1.297 177.890 176.600 -0.011 0.000 0.989 84 E CA 1.587 58.038 56.400 0.085 0.000 0.800 84 E CB -0.060 29.798 29.700 0.264 0.000 0.746 84 E HN 0.234 nan 8.360 nan 0.000 0.452 85 F N 0.781 120.520 119.950 -0.351 0.000 2.171 85 F HA -0.140 4.387 4.527 0.000 0.000 0.300 85 F C 1.957 177.616 175.800 -0.235 0.000 1.090 85 F CA 1.494 59.074 58.000 -0.700 0.000 1.293 85 F CB -0.429 37.964 39.000 -1.011 0.000 1.013 85 F HN 0.115 nan 8.300 nan 0.000 0.486 86 A N 0.340 123.106 122.820 -0.091 0.000 1.902 86 A HA -0.195 4.125 4.320 0.000 0.000 0.217 86 A C 2.259 179.767 177.584 -0.127 0.000 1.181 86 A CA 1.769 53.771 52.037 -0.059 0.000 0.623 86 A CB -0.637 18.408 19.000 0.075 0.000 0.818 86 A HN 0.447 nan 8.150 nan 0.000 0.443 87 K N -0.450 119.885 120.400 -0.110 0.000 2.097 87 K HA -0.170 4.150 4.320 0.000 0.000 0.206 87 K C 2.268 178.797 176.600 -0.118 0.000 1.049 87 K CA 1.603 57.842 56.287 -0.080 0.000 0.933 87 K CB -0.191 32.284 32.500 -0.041 0.000 0.717 87 K HN 0.643 nan 8.250 nan 0.000 0.442 88 Q N 0.125 119.805 119.800 -0.201 0.000 2.083 88 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 88 Q C 2.220 178.058 176.000 -0.270 0.000 0.969 88 Q CA 1.135 56.807 55.803 -0.219 0.000 0.838 88 Q CB -0.118 28.480 28.738 -0.233 0.000 0.900 88 Q HN 0.306 nan 8.270 nan 0.000 0.436 89 A N 1.355 123.925 122.820 -0.417 0.000 1.972 89 A HA -0.233 4.087 4.320 0.000 0.000 0.219 89 A C 1.934 179.525 177.584 0.012 0.000 1.169 89 A CA 1.675 53.597 52.037 -0.191 0.000 0.635 89 A CB -0.384 18.472 19.000 -0.240 0.000 0.810 89 A HN 0.296 nan 8.150 nan 0.000 0.446 90 E N 0.441 120.619 120.200 -0.038 0.000 2.265 90 E HA -0.142 4.208 4.350 0.000 0.000 0.196 90 E C 1.762 178.349 176.600 -0.022 0.000 0.996 90 E CA 1.325 57.729 56.400 0.007 0.000 0.832 90 E CB -0.081 29.616 29.700 -0.005 0.000 0.756 90 E HN 0.486 nan 8.360 nan 0.000 0.491 91 K N -0.129 120.230 120.400 -0.068 0.000 2.228 91 K HA 0.004 4.324 4.320 0.000 0.000 0.202 91 K C 1.671 178.186 176.600 -0.142 0.000 1.051 91 K CA 0.549 56.785 56.287 -0.085 0.000 0.960 91 K CB 0.154 32.602 32.500 -0.086 0.000 0.743 91 K HN 0.258 nan 8.250 nan 0.000 0.458 92 I N -0.366 120.067 120.570 -0.228 0.000 2.585 92 I HA -0.029 4.141 4.170 0.000 0.000 0.254 92 I C 0.787 176.518 176.117 -0.642 0.000 1.129 92 I CA 0.852 61.858 61.300 -0.489 0.000 1.455 92 I CB -0.409 37.175 38.000 -0.693 0.000 1.111 92 I HN -0.108 nan 8.210 nan 0.000 0.433 93 F N 3.341 123.264 119.950 -0.044 0.000 2.530 93 F HA 0.347 4.875 4.527 0.001 0.000 0.318 93 F C -2.045 173.739 175.800 -0.026 0.000 1.356 93 F CA -2.227 55.757 58.000 -0.027 0.000 1.135 93 F CB -0.164 38.823 39.000 -0.022 0.000 1.315 93 F HN -0.098 nan 8.300 nan 0.000 0.549 94 P HA 0.101 nan 4.420 nan 0.000 0.263 94 P C 0.674 178.013 177.300 0.064 0.000 1.175 94 P CA 0.982 64.111 63.100 0.049 0.000 0.761 94 P CB 0.847 32.553 31.700 0.011 0.000 0.794 98 K N 3.398 123.825 120.400 0.045 0.000 2.541 98 K HA 0.551 4.872 4.320 0.000 0.000 0.250 98 K C -1.855 174.804 176.600 0.098 0.000 0.950 98 K CA -0.688 55.634 56.287 0.058 0.000 0.805 98 K CB 2.047 34.557 32.500 0.016 0.000 1.166 98 K HN 0.704 nan 8.250 nan 0.000 0.430 99 Y N 5.699 126.011 120.300 0.020 0.000 2.335 99 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 99 Y C -0.590 175.322 175.900 0.020 0.000 1.094 99 Y CA -0.688 57.430 58.100 0.030 0.000 1.253 99 Y CB 0.674 39.157 38.460 0.038 0.000 1.203 99 Y HN 0.380 nan 8.280 nan 0.000 0.508 100 I N 7.785 127.909 120.570 -0.744 0.000 2.371 100 I HA 0.096 4.266 4.170 0.000 0.000 0.282 100 I C 1.005 176.580 176.117 -0.904 0.000 1.031 100 I CA -0.416 60.532 61.300 -0.587 0.000 1.180 100 I CB 1.010 38.834 38.000 -0.292 0.000 1.336 100 I HN 0.855 nan 8.210 nan 0.000 0.467 101 E N 4.260 124.024 120.200 -0.726 0.000 2.150 101 E HA -0.218 4.132 4.350 0.000 0.000 0.193 101 E C 0.735 177.230 176.600 -0.175 0.000 0.985 101 E CA 1.207 57.389 56.400 -0.363 0.000 0.814 101 E CB 0.200 29.905 29.700 0.009 0.000 0.752 101 E HN 0.548 nan 8.360 nan 0.000 0.466 102 E N 0.725 120.828 120.200 -0.161 0.000 2.118 102 E HA -0.154 4.197 4.350 0.000 0.000 0.195 102 E C 1.762 178.314 176.600 -0.080 0.000 0.992 102 E CA 2.216 58.561 56.400 -0.091 0.000 0.804 102 E CB -0.081 29.572 29.700 -0.079 0.000 0.741 102 E HN 0.597 nan 8.360 nan 0.000 0.458 103 T N -3.470 111.014 114.554 -0.117 0.000 3.043 103 T HA 0.138 4.488 4.350 0.000 0.000 0.272 103 T C 0.381 175.040 174.700 -0.069 0.000 0.990 103 T CA -0.024 62.029 62.100 -0.078 0.000 0.897 103 T CB -0.208 68.613 68.868 -0.078 0.000 1.111 103 T HN 0.240 nan 8.240 nan 0.000 0.529 104 N N 0.327 118.961 118.700 -0.109 0.000 2.738 104 N HA -0.158 4.582 4.740 0.000 0.000 0.249 104 N C -0.912 174.626 175.510 0.047 0.000 1.047 104 N CA 0.037 53.097 53.050 0.017 0.000 0.707 104 N CB -0.917 37.642 38.487 0.120 0.000 0.937 104 N HN 0.368 nan 8.380 nan 0.000 0.545 105 V N 0.725 120.589 119.914 -0.083 0.000 3.102 105 V HA 0.620 4.740 4.120 0.000 0.000 0.312 105 V C -0.155 175.951 176.094 0.019 0.000 1.135 105 V CA -0.713 61.575 62.300 -0.021 0.000 1.022 105 V CB 2.402 34.184 31.823 -0.069 0.000 1.056 105 V HN -0.021 nan 8.190 nan 0.000 0.436 106 V N 3.925 123.883 119.914 0.074 0.000 2.409 106 V HA 0.486 4.607 4.120 0.000 0.000 0.291 106 V C -0.461 175.661 176.094 0.047 0.000 1.020 106 V CA -0.469 61.917 62.300 0.143 0.000 0.848 106 V CB 1.563 33.583 31.823 0.328 0.000 0.990 106 V HN 0.558 nan 8.190 nan 0.000 0.430 107 L N 6.107 127.338 121.223 0.013 0.000 2.289 107 L HA 0.603 4.944 4.340 0.000 0.000 0.285 107 L C -0.563 176.274 176.870 -0.055 0.000 1.049 107 L CA -0.355 54.463 54.840 -0.036 0.000 0.804 107 L CB 1.530 43.562 42.059 -0.045 0.000 1.195 107 L HN 0.484 nan 8.230 nan 0.000 0.428 108 I N 3.081 123.576 120.570 -0.125 0.000 2.420 108 I HA 0.488 4.659 4.170 0.000 0.000 0.282 108 I C 0.770 176.761 176.117 -0.210 0.000 1.019 108 I CA -0.156 61.001 61.300 -0.239 0.000 1.130 108 I CB 1.345 39.041 38.000 -0.507 0.000 1.262 108 I HN 0.870 nan 8.210 nan 0.000 0.454 109 G N 5.188 113.909 108.800 -0.132 0.000 2.598 109 G HA2 -0.319 3.642 3.960 0.000 0.000 0.244 109 G HA3 -0.319 3.642 3.960 0.000 0.000 0.244 109 G C 0.174 175.031 174.900 -0.071 0.000 1.302 109 G CA 0.504 45.551 45.100 -0.088 0.000 0.903 109 G HN 0.688 nan 8.290 nan 0.000 0.575 110 D N -0.888 119.477 120.400 -0.057 0.000 2.389 110 D HA 0.266 4.906 4.640 0.000 0.000 0.206 110 D C 1.878 178.148 176.300 -0.051 0.000 1.055 110 D CA 0.901 54.873 54.000 -0.047 0.000 0.856 110 D CB 0.141 40.921 40.800 -0.032 0.000 0.957 110 D HN 0.265 nan 8.370 nan 0.000 0.509 111 K N -0.715 119.648 120.400 -0.061 0.000 2.438 111 K HA 0.322 4.642 4.320 0.000 0.000 0.206 111 K C -0.831 175.724 176.600 -0.075 0.000 1.081 111 K CA -0.041 56.211 56.287 -0.058 0.000 1.053 111 K CB 2.167 34.640 32.500 -0.046 0.000 0.908 111 K HN -0.101 nan 8.250 nan 0.000 0.556 112 V N 1.223 121.077 119.914 -0.100 0.000 2.604 112 V HA 0.484 4.604 4.120 0.000 0.000 0.305 112 V C -0.797 175.230 176.094 -0.111 0.000 1.043 112 V CA -0.994 61.237 62.300 -0.116 0.000 0.888 112 V CB 2.047 33.773 31.823 -0.162 0.000 0.995 112 V HN 0.070 nan 8.190 nan 0.000 0.429 113 R N 3.273 123.709 120.500 -0.107 0.000 2.513 113 R HA 0.779 5.120 4.340 0.000 0.000 0.301 113 R C -2.088 174.124 176.300 -0.147 0.000 0.968 113 R CA -0.380 55.657 56.100 -0.105 0.000 0.872 113 R CB 2.070 32.314 30.300 -0.093 0.000 1.177 113 R HN 0.534 nan 8.270 nan 0.000 0.444 114 V N 3.967 123.789 119.914 -0.153 0.000 2.444 114 V HA 0.391 4.511 4.120 0.000 0.000 0.294 114 V C 0.018 175.948 176.094 -0.274 0.000 1.022 114 V CA -0.617 61.500 62.300 -0.305 0.000 0.850 114 V CB 1.385 32.975 31.823 -0.387 0.000 0.992 114 V HN 0.965 nan 8.190 nan 0.000 0.426 115 S N 2.645 118.158 115.700 -0.311 0.000 2.786 115 S HA 0.418 4.888 4.470 0.000 0.000 0.307 115 S C 0.887 175.385 174.600 -0.170 0.000 1.121 115 S CA -0.156 57.944 58.200 -0.167 0.000 0.975 115 S CB 1.475 64.610 63.200 -0.108 0.000 1.220 115 S HN 0.850 nan 8.310 nan 0.000 0.550 116 E N 0.035 120.247 120.200 0.019 0.000 2.472 116 E HA -0.070 4.280 4.350 0.000 0.000 0.200 116 E C 1.412 178.124 176.600 0.186 0.000 1.046 116 E CA 0.921 57.429 56.400 0.181 0.000 0.871 116 E CB -0.798 29.013 29.700 0.186 0.000 0.806 116 E HN 0.799 nan 8.360 nan 0.000 0.533 117 I N -2.898 117.680 120.570 0.013 0.000 3.875 117 I HA 0.463 4.634 4.170 0.000 0.000 0.329 117 I C 0.768 176.819 176.117 -0.110 0.000 1.295 117 I CA 0.048 61.360 61.300 0.020 0.000 1.129 117 I CB 0.377 38.374 38.000 -0.004 0.000 1.008 117 I HN 0.125 nan 8.210 nan 0.000 0.413 118 G N 0.873 109.388 108.800 -0.475 0.000 2.373 118 G HA2 -0.037 3.923 3.960 0.000 0.000 0.634 118 G HA3 -0.037 3.923 3.960 0.000 0.000 0.634 118 G C -0.944 173.562 174.900 -0.657 0.000 1.267 118 G CA -0.499 44.115 45.100 -0.810 0.000 1.008 118 G HN 0.036 nan 8.290 nan 0.000 0.497 119 V N 1.018 120.639 119.914 -0.489 0.000 2.498 119 V HA 0.495 4.615 4.120 0.000 0.000 0.279 119 V C 0.475 176.466 176.094 -0.172 0.000 1.048 119 V CA -0.027 62.095 62.300 -0.297 0.000 0.967 119 V CB 1.429 33.144 31.823 -0.180 0.000 0.988 119 V HN 0.615 nan 8.190 nan 0.000 0.473 120 E N 2.849 122.960 120.200 -0.148 0.000 2.145 120 E HA 0.674 5.024 4.350 0.000 0.000 0.270 120 E C 0.148 176.699 176.600 -0.082 0.000 0.906 120 E CA -0.081 56.258 56.400 -0.100 0.000 0.761 120 E CB 2.014 31.656 29.700 -0.096 0.000 1.116 120 E HN 0.997 nan 8.360 nan 0.000 0.408 121 G N 0.745 109.510 108.800 -0.059 0.000 2.353 121 G HA2 0.225 4.186 3.960 0.000 0.000 0.308 121 G HA3 0.225 4.186 3.960 0.000 0.000 0.308 121 G C -1.187 173.695 174.900 -0.030 0.000 1.418 121 G CA -0.354 44.717 45.100 -0.048 0.000 0.966 121 G HN 0.526 nan 8.290 nan 0.000 0.638 122 V N -2.206 117.695 119.914 -0.022 0.000 3.130 122 V HA 1.085 5.206 4.120 0.000 0.000 0.310 122 V C 0.824 176.917 176.094 -0.001 0.000 1.158 122 V CA 0.195 62.490 62.300 -0.008 0.000 1.029 122 V CB 1.158 32.977 31.823 -0.007 0.000 1.057 122 V HN 3.071 nan 8.190 nan 0.000 0.436 123 G N 1.793 110.599 108.800 0.010 0.000 2.592 123 G HA2 0.004 3.964 3.960 0.000 0.000 0.684 123 G HA3 0.004 3.964 3.960 0.000 0.000 0.684 123 G C -1.822 173.099 174.900 0.035 0.000 1.291 123 G CA -0.052 45.058 45.100 0.018 0.000 0.891 123 G HN 0.879 nan 8.290 nan 0.000 0.544 124 P HA -0.041 nan 4.420 nan 0.000 0.218 124 P C 2.010 179.375 177.300 0.109 0.000 1.149 124 P CA 1.832 64.974 63.100 0.070 0.000 0.817 124 P CB 0.029 31.767 31.700 0.064 0.000 0.785 125 V N 1.246 121.216 119.914 0.093 0.000 2.295 125 V HA -0.227 3.894 4.120 0.000 0.000 0.246 125 V C 2.942 179.077 176.094 0.068 0.000 1.049 125 V CA 2.280 64.643 62.300 0.105 0.000 1.024 125 V CB -1.706 30.105 31.823 -0.019 0.000 0.648 125 V HN 0.112 nan 8.190 nan 0.000 0.447 126 A N -0.347 122.488 122.820 0.024 0.000 1.908 126 A HA -0.219 4.101 4.320 0.000 0.000 0.218 126 A C 2.175 179.805 177.584 0.076 0.000 1.181 126 A CA 1.783 53.832 52.037 0.020 0.000 0.627 126 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 126 A HN 0.528 nan 8.150 nan 0.000 0.445 127 E N -0.425 119.827 120.200 0.087 0.000 2.077 127 E HA -0.196 4.155 4.350 0.000 0.000 0.193 127 E C 2.143 178.830 176.600 0.146 0.000 0.989 127 E CA 1.455 57.915 56.400 0.100 0.000 0.800 127 E CB -0.398 29.348 29.700 0.078 0.000 0.746 127 E HN 0.529 nan 8.360 nan 0.000 0.452 128 R N 1.214 121.832 120.500 0.196 0.000 2.081 128 R HA -0.001 4.339 4.340 0.000 0.000 0.235 128 R C 2.069 178.577 176.300 0.348 0.000 1.131 128 R CA 1.702 57.948 56.100 0.245 0.000 0.960 128 R CB -0.846 29.631 30.300 0.295 0.000 0.856 128 R HN 0.134 nan 8.270 nan 0.000 0.436 129 A N 0.475 123.548 122.820 0.422 0.000 1.972 129 A HA -0.134 4.186 4.320 0.000 0.000 0.219 129 A C 1.971 179.771 177.584 0.360 0.000 1.169 129 A CA 1.613 53.910 52.037 0.434 0.000 0.635 129 A CB -0.364 18.759 19.000 0.205 0.000 0.810 129 A HN 0.386 nan 8.150 nan 0.000 0.446 130 K N -0.607 119.934 120.400 0.236 0.000 2.097 130 K HA -0.070 4.251 4.320 0.000 0.000 0.205 130 K C 2.297 179.053 176.600 0.260 0.000 1.050 130 K CA 1.240 57.658 56.287 0.218 0.000 0.938 130 K CB -0.152 32.428 32.500 0.133 0.000 0.718 130 K HN 0.394 nan 8.250 nan 0.000 0.442 131 R N 0.573 121.202 120.500 0.216 0.000 2.081 131 R HA -0.126 4.214 4.340 0.000 0.000 0.235 131 R C 2.351 178.789 176.300 0.230 0.000 1.131 131 R CA 1.048 57.257 56.100 0.181 0.000 0.960 131 R CB -0.461 29.916 30.300 0.127 0.000 0.856 131 R HN 0.094 nan 8.270 nan 0.000 0.436 132 L N 0.200 121.598 121.223 0.293 0.000 2.012 132 L HA -0.180 4.160 4.340 0.000 0.000 0.210 132 L C 2.048 179.240 176.870 0.536 0.000 1.073 132 L CA 1.671 56.717 54.840 0.344 0.000 0.748 132 L CB -0.516 41.756 42.059 0.355 0.000 0.891 132 L HN 0.028 nan 8.230 nan 0.000 0.431 133 F N 0.474 120.699 119.950 0.457 0.000 2.146 133 F HA -0.181 4.347 4.527 0.000 0.000 0.298 133 F C 2.372 178.343 175.800 0.285 0.000 1.096 133 F CA 1.831 60.047 58.000 0.360 0.000 1.275 133 F CB -0.223 38.793 39.000 0.027 0.000 1.008 133 F HN 0.215 nan 8.300 nan 0.000 0.480 134 E N -0.098 120.256 120.200 0.256 0.000 2.085 134 E HA -0.243 4.107 4.350 0.000 0.000 0.194 134 E C 2.103 178.732 176.600 0.048 0.000 0.994 134 E CA 1.712 58.178 56.400 0.111 0.000 0.801 134 E CB -0.230 29.548 29.700 0.130 0.000 0.743 134 E HN 0.570 nan 8.360 nan 0.000 0.453 135 E N 0.142 120.408 120.200 0.110 0.000 2.047 135 E HA -0.185 4.166 4.350 0.000 0.000 0.191 135 E C 1.925 178.568 176.600 0.071 0.000 0.987 135 E CA 0.804 57.253 56.400 0.083 0.000 0.799 135 E CB -0.232 29.535 29.700 0.113 0.000 0.752 135 E HN 0.198 nan 8.360 nan 0.000 0.449 136 F N 1.856 121.794 119.950 -0.019 0.000 2.120 136 F HA -0.207 4.320 4.527 0.000 0.000 0.300 136 F C 1.879 177.583 175.800 -0.159 0.000 1.095 136 F CA 1.301 59.278 58.000 -0.038 0.000 1.249 136 F CB -0.167 38.895 39.000 0.105 0.000 0.995 136 F HN -0.076 nan 8.300 nan 0.000 0.480 137 L N -0.204 120.800 121.223 -0.364 0.000 2.265 137 L HA -0.138 4.202 4.340 0.000 0.000 0.215 137 L C 1.308 178.005 176.870 -0.288 0.000 1.117 137 L CA 0.934 55.515 54.840 -0.431 0.000 0.782 137 L CB -0.629 41.239 42.059 -0.317 0.000 0.914 137 L HN 0.088 nan 8.230 nan 0.000 0.441 138 K N 0.000 120.287 120.400 -0.188 0.000 2.780 138 K HA 0.000 4.320 4.320 0.000 0.000 0.191 138 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 138 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543