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 2wp9_1_K DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 9 R N 2.667 123.169 120.500 0.004 0.000 2.490 9 R HA 0.418 4.758 4.340 -0.000 0.000 0.280 9 R C -1.738 174.565 176.300 0.004 0.000 1.077 9 R CA -1.036 55.066 56.100 0.003 0.000 1.065 9 R CB 0.320 30.622 30.300 0.003 0.000 1.003 9 R HN 0.406 nan 8.270 nan 0.000 0.470 10 P HA 0.207 nan 4.420 nan 0.000 0.276 10 P C -0.959 176.345 177.300 0.006 0.000 1.252 10 P CA -0.380 62.723 63.100 0.005 0.000 0.802 10 P CB 0.966 32.669 31.700 0.005 0.000 1.035 11 V N 1.474 121.393 119.914 0.008 0.000 2.841 11 V HA 0.254 4.374 4.120 -0.000 0.000 0.310 11 V C -0.120 175.980 176.094 0.010 0.000 1.090 11 V CA -0.740 61.565 62.300 0.009 0.000 0.930 11 V CB 1.897 33.726 31.823 0.011 0.000 1.014 11 V HN 0.664 nan 8.190 nan 0.000 0.425 12 N N 4.075 122.780 118.700 0.008 0.000 2.469 12 N HA 0.348 5.088 4.740 -0.000 0.000 0.239 12 N C -0.657 174.862 175.510 0.016 0.000 1.053 12 N CA -0.066 52.989 53.050 0.009 0.000 0.937 12 N CB 0.939 39.427 38.487 0.001 0.000 1.163 12 N HN 0.522 nan 8.380 nan 0.000 0.509 13 L N 2.865 124.103 121.223 0.025 0.000 3.313 13 L HA 0.319 4.659 4.340 -0.000 0.000 0.339 13 L C -0.666 176.234 176.870 0.050 0.000 1.309 13 L CA -0.251 54.613 54.840 0.040 0.000 0.867 13 L CB 0.166 42.248 42.059 0.039 0.000 1.316 13 L HN 0.455 nan 8.230 nan 0.000 0.604 14 D N 0.773 121.197 120.400 0.041 0.000 2.383 14 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 14 D C 1.437 177.781 176.300 0.073 0.000 1.263 14 D CA 0.092 54.120 54.000 0.047 0.000 0.936 14 D CB 0.604 41.422 40.800 0.030 0.000 1.053 14 D HN 0.308 nan 8.370 nan 0.000 0.507 15 L N 2.580 123.869 121.223 0.110 0.000 2.263 15 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 15 L C 2.034 179.020 176.870 0.193 0.000 1.111 15 L CA 1.012 55.972 54.840 0.200 0.000 0.773 15 L CB -0.216 41.949 42.059 0.177 0.000 0.906 15 L HN 0.440 nan 8.230 nan 0.000 0.439 16 Q N -0.820 119.045 119.800 0.109 0.000 2.444 16 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 16 Q C 1.712 177.745 176.000 0.055 0.000 0.948 16 Q CA 1.294 57.149 55.803 0.087 0.000 0.946 16 Q CB 0.211 28.984 28.738 0.058 0.000 1.027 16 Q HN 0.597 nan 8.270 nan 0.000 0.513 17 T N -3.151 111.424 114.554 0.034 0.000 3.054 17 T HA 0.321 4.671 4.350 -0.000 0.000 0.255 17 T C 0.502 175.171 174.700 -0.053 0.000 1.035 17 T CA -0.214 61.883 62.100 -0.003 0.000 0.941 17 T CB 0.225 69.090 68.868 -0.005 0.000 1.026 17 T HN -0.053 nan 8.240 nan 0.000 0.533 18 I N 2.001 122.515 120.570 -0.094 0.000 2.404 18 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 18 I C 0.268 176.118 176.117 -0.445 0.000 0.992 18 I CA -1.166 59.960 61.300 -0.290 0.000 1.149 18 I CB 1.745 39.496 38.000 -0.415 0.000 1.315 18 I HN -0.103 nan 8.210 nan 0.000 0.446 19 R N 4.945 125.218 120.500 -0.378 0.000 2.491 19 R HA 0.376 4.716 4.340 -0.000 0.000 0.283 19 R C -1.393 174.599 176.300 -0.512 0.000 1.072 19 R CA -0.027 55.903 56.100 -0.285 0.000 1.048 19 R CB 0.583 30.805 30.300 -0.129 0.000 0.983 19 R HN 0.333 nan 8.270 nan 0.000 0.450 20 F N 3.815 123.792 119.950 0.045 0.000 2.449 20 F HA 0.332 4.859 4.527 -0.000 0.000 0.342 20 F C -1.343 174.510 175.800 0.088 0.000 1.127 20 F CA -2.301 55.734 58.000 0.059 0.000 0.975 20 F CB 1.137 40.171 39.000 0.057 0.000 1.146 20 F HN 0.373 nan 8.300 nan 0.000 0.444 21 P HA 0.191 nan 4.420 nan 0.000 0.273 21 P C 1.244 178.698 177.300 0.256 0.000 1.250 21 P CA -0.344 62.918 63.100 0.270 0.000 0.793 21 P CB 1.379 33.300 31.700 0.368 0.000 1.011 22 I N 0.441 121.135 120.570 0.207 0.000 2.248 22 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 22 I C 2.086 178.307 176.117 0.174 0.000 1.107 22 I CA 2.397 63.812 61.300 0.192 0.000 1.373 22 I CB -0.325 37.750 38.000 0.125 0.000 1.055 22 I HN 0.531 nan 8.210 nan 0.000 0.418 23 T N -0.971 113.663 114.554 0.134 0.000 2.788 23 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 23 T C 1.870 176.642 174.700 0.121 0.000 1.044 23 T CA 1.073 63.227 62.100 0.090 0.000 1.139 23 T CB -0.677 68.257 68.868 0.109 0.000 0.867 23 T HN 0.414 nan 8.240 nan 0.000 0.454 24 A N 1.410 124.332 122.820 0.171 0.000 1.970 24 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 24 A C 2.399 180.043 177.584 0.100 0.000 1.170 24 A CA 0.784 52.908 52.037 0.145 0.000 0.645 24 A CB -0.535 18.609 19.000 0.240 0.000 0.816 24 A HN 0.482 nan 8.150 nan 0.000 0.447 25 I N 0.225 120.883 120.570 0.146 0.000 2.179 25 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 25 I C 2.959 179.197 176.117 0.202 0.000 1.088 25 I CA 1.535 62.910 61.300 0.125 0.000 1.357 25 I CB -1.597 36.505 38.000 0.170 0.000 1.051 25 I HN 0.359 nan 8.210 nan 0.000 0.409 26 A N -0.028 122.992 122.820 0.334 0.000 1.940 26 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 26 A C 2.635 180.413 177.584 0.324 0.000 1.176 26 A CA 2.357 54.668 52.037 0.457 0.000 0.631 26 A CB -0.768 18.379 19.000 0.245 0.000 0.814 26 A HN 0.415 nan 8.150 nan 0.000 0.446 27 S N -1.120 114.683 115.700 0.172 0.000 2.377 27 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 27 S C 1.826 176.517 174.600 0.150 0.000 1.030 27 S CA 1.095 59.371 58.200 0.127 0.000 0.970 27 S CB -0.331 62.895 63.200 0.045 0.000 0.830 27 S HN 0.490 nan 8.310 nan 0.000 0.473 28 I N 1.732 122.349 120.570 0.078 0.000 2.394 28 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 28 I C 1.727 177.866 176.117 0.037 0.000 1.136 28 I CA 1.165 62.479 61.300 0.023 0.000 1.425 28 I CB -0.381 37.572 38.000 -0.079 0.000 1.079 28 I HN 0.288 nan 8.210 nan 0.000 0.425 29 L N -0.613 120.640 121.223 0.050 0.000 2.093 29 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 29 L C 2.539 179.474 176.870 0.109 0.000 1.085 29 L CA 1.431 56.223 54.840 -0.080 0.000 0.755 29 L CB -0.842 41.002 42.059 -0.359 0.000 0.904 29 L HN 0.333 nan 8.230 nan 0.000 0.435 30 H N 0.333 119.587 119.070 0.306 0.000 2.353 30 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 30 H C 2.422 177.916 175.328 0.277 0.000 1.090 30 H CA 2.024 58.291 56.048 0.365 0.000 1.327 30 H CB 0.107 29.993 29.762 0.207 0.000 1.383 30 H HN 0.123 nan 8.280 nan 0.000 0.508 31 R N -0.269 120.344 120.500 0.189 0.000 2.066 31 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 31 R C 2.049 178.367 176.300 0.029 0.000 1.131 31 R CA 1.587 57.744 56.100 0.095 0.000 0.955 31 R CB -0.424 29.927 30.300 0.086 0.000 0.851 31 R HN 0.248 nan 8.270 nan 0.000 0.432 32 V N 1.382 121.301 119.914 0.009 0.000 2.343 32 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 32 V C 2.499 178.566 176.094 -0.046 0.000 1.051 32 V CA 2.071 64.352 62.300 -0.032 0.000 1.036 32 V CB -0.341 31.443 31.823 -0.066 0.000 0.654 32 V HN 0.665 nan 8.190 nan 0.000 0.451 33 S N 0.750 116.432 115.700 -0.029 0.000 2.402 33 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 33 S C 2.083 176.626 174.600 -0.094 0.000 1.021 33 S CA 1.391 59.578 58.200 -0.021 0.000 0.974 33 S CB -0.801 62.477 63.200 0.131 0.000 0.800 33 S HN 0.534 nan 8.310 nan 0.000 0.484 34 G N 1.345 110.065 108.800 -0.133 0.000 2.402 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 34 G C 1.430 176.224 174.900 -0.177 0.000 1.162 34 G CA 0.934 45.781 45.100 -0.421 0.000 0.777 34 G HN 0.480 nan 8.290 nan 0.000 0.539 35 V N 1.126 120.999 119.914 -0.068 0.000 2.307 35 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 35 V C 2.766 178.890 176.094 0.050 0.000 1.045 35 V CA 1.440 63.749 62.300 0.015 0.000 1.024 35 V CB -0.432 31.396 31.823 0.010 0.000 0.651 35 V HN 0.371 nan 8.190 nan 0.000 0.449 36 I N 0.260 120.818 120.570 -0.020 0.000 2.118 36 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 36 I C 2.577 178.660 176.117 -0.057 0.000 1.070 36 I CA 2.138 63.412 61.300 -0.042 0.000 1.327 36 I CB -0.700 37.255 38.000 -0.075 0.000 1.034 36 I HN 0.321 nan 8.210 nan 0.000 0.405 37 T N 0.917 115.419 114.554 -0.086 0.000 2.803 37 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 37 T C 1.628 176.297 174.700 -0.050 0.000 1.052 37 T CA 1.552 63.593 62.100 -0.099 0.000 1.136 37 T CB -0.474 68.291 68.868 -0.171 0.000 0.864 37 T HN 0.345 nan 8.240 nan 0.000 0.467 38 F N 1.972 121.843 119.950 -0.132 0.000 2.134 38 F HA -0.108 4.419 4.527 0.000 0.000 0.299 38 F C 2.138 177.899 175.800 -0.065 0.000 1.097 38 F CA 0.767 58.711 58.000 -0.093 0.000 1.264 38 F CB -0.694 38.254 39.000 -0.086 0.000 1.001 38 F HN -0.064 nan 8.300 nan 0.000 0.479 39 V N 0.806 120.503 119.914 -0.361 0.000 2.307 39 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 39 V C 2.834 178.758 176.094 -0.284 0.000 1.045 39 V CA 1.718 63.775 62.300 -0.405 0.000 1.024 39 V CB -1.581 30.136 31.823 -0.177 0.000 0.651 39 V HN 0.499 nan 8.190 nan 0.000 0.449 40 A N -0.212 122.499 122.820 -0.181 0.000 2.024 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 40 A C 2.377 179.891 177.584 -0.117 0.000 1.164 40 A CA 2.053 54.011 52.037 -0.131 0.000 0.643 40 A CB -0.646 18.291 19.000 -0.106 0.000 0.806 40 A HN 0.360 nan 8.150 nan 0.000 0.451 41 V N -0.214 119.614 119.914 -0.143 0.000 2.295 41 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 41 V C 2.836 178.878 176.094 -0.086 0.000 1.049 41 V CA 1.948 64.189 62.300 -0.098 0.000 1.024 41 V CB -1.469 30.301 31.823 -0.088 0.000 0.648 41 V HN 0.608 nan 8.190 nan 0.000 0.447 42 G N -0.011 108.699 108.800 -0.150 0.000 2.446 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 42 G C 1.583 176.481 174.900 -0.003 0.000 1.168 42 G CA 1.254 46.298 45.100 -0.093 0.000 0.771 42 G HN 0.486 nan 8.290 nan 0.000 0.551 43 I N 0.449 120.996 120.570 -0.039 0.000 2.142 43 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 43 I C 2.760 178.953 176.117 0.127 0.000 1.078 43 I CA 0.743 62.057 61.300 0.023 0.000 1.343 43 I CB -0.263 37.700 38.000 -0.061 0.000 1.046 43 I HN 0.121 nan 8.210 nan 0.000 0.405 44 L N 0.079 121.332 121.223 0.050 0.000 2.042 44 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 44 L C 2.571 179.478 176.870 0.062 0.000 1.076 44 L CA 1.437 56.308 54.840 0.050 0.000 0.749 44 L CB -0.600 41.464 42.059 0.007 0.000 0.893 44 L HN 0.322 nan 8.230 nan 0.000 0.432 45 L N -1.525 119.733 121.223 0.059 0.000 2.056 45 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 45 L C 2.476 179.388 176.870 0.070 0.000 1.078 45 L CA 1.467 56.335 54.840 0.047 0.000 0.749 45 L CB -0.497 41.582 42.059 0.034 0.000 0.901 45 L HN 0.417 nan 8.230 nan 0.000 0.433 46 W N 0.572 121.845 121.300 -0.045 0.000 2.338 46 W HA -0.292 4.368 4.660 -0.000 0.000 0.304 46 W C 2.270 178.768 176.519 -0.034 0.000 1.212 46 W CA 1.664 58.986 57.345 -0.039 0.000 1.264 46 W CB -0.166 29.267 29.460 -0.045 0.000 1.142 46 W HN 0.056 nan 8.180 nan 0.000 0.512 47 L N 0.408 121.673 121.223 0.070 0.000 2.027 47 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 47 L C 2.459 179.213 176.870 -0.193 0.000 1.074 47 L CA 1.973 56.733 54.840 -0.133 0.000 0.745 47 L CB -1.453 40.669 42.059 0.105 0.000 0.898 47 L HN 0.162 nan 8.230 nan 0.000 0.433 48 L N -0.089 121.083 121.223 -0.086 0.000 2.013 48 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 48 L C 2.324 179.131 176.870 -0.105 0.000 1.073 48 L CA 2.294 57.094 54.840 -0.067 0.000 0.753 48 L CB -1.451 40.592 42.059 -0.026 0.000 0.890 48 L HN 0.334 nan 8.230 nan 0.000 0.432 49 G N -2.331 106.382 108.800 -0.145 0.000 2.422 49 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 49 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 49 G C 1.467 176.244 174.900 -0.205 0.000 1.146 49 G CA 1.166 46.175 45.100 -0.152 0.000 0.769 49 G HN 0.439 nan 8.290 nan 0.000 0.547 50 T N 1.321 115.663 114.554 -0.353 0.000 2.708 50 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 50 T C 2.829 177.414 174.700 -0.191 0.000 1.037 50 T CA 2.047 63.932 62.100 -0.359 0.000 1.146 50 T CB -0.426 68.076 68.868 -0.610 0.000 0.865 50 T HN 0.535 nan 8.240 nan 0.000 0.435 51 S N 0.756 116.363 115.700 -0.155 0.000 2.500 51 S HA 0.070 4.540 4.470 -0.000 0.000 0.239 51 S C 1.718 176.375 174.600 0.095 0.000 0.989 51 S CA 0.690 58.880 58.200 -0.017 0.000 0.951 51 S CB -0.468 62.725 63.200 -0.011 0.000 0.759 51 S HN 0.470 nan 8.310 nan 0.000 0.523 52 L N 1.218 122.446 121.223 0.009 0.000 2.701 52 L HA 0.195 4.535 4.340 -0.000 0.000 0.238 52 L C 2.409 179.274 176.870 -0.008 0.000 1.106 52 L CA 0.660 55.508 54.840 0.014 0.000 0.898 52 L CB -0.051 42.005 42.059 -0.005 0.000 1.188 52 L HN 0.483 nan 8.230 nan 0.000 0.508 53 S N -0.811 114.874 115.700 -0.026 0.000 2.436 53 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 53 S C 0.769 175.358 174.600 -0.018 0.000 1.014 53 S CA 0.359 58.540 58.200 -0.032 0.000 0.950 53 S CB -0.050 63.118 63.200 -0.053 0.000 0.784 53 S HN 0.429 nan 8.310 nan 0.000 0.504 54 S N -0.723 114.975 115.700 -0.003 0.000 2.627 54 S HA 0.428 4.898 4.470 -0.000 0.000 0.268 54 S C -2.980 171.637 174.600 0.028 0.000 1.130 54 S CA -0.879 57.322 58.200 0.002 0.000 0.819 54 S CB 0.788 63.986 63.200 -0.003 0.000 1.100 54 S HN 0.022 nan 8.310 nan 0.000 0.465 55 P HA -0.056 nan 4.420 nan 0.000 0.220 55 P C 1.160 178.513 177.300 0.087 0.000 1.148 55 P CA 1.415 64.538 63.100 0.039 0.000 0.803 55 P CB 0.076 31.779 31.700 0.004 0.000 0.782 56 E N 0.238 120.467 120.200 0.049 0.000 2.107 56 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 56 E C 2.258 178.877 176.600 0.031 0.000 0.982 56 E CA 1.189 57.612 56.400 0.038 0.000 0.809 56 E CB -0.949 28.759 29.700 0.014 0.000 0.756 56 E HN 0.143 nan 8.360 nan 0.000 0.459 57 G N 0.386 109.200 108.800 0.024 0.000 2.442 57 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 57 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 57 G C 1.346 176.250 174.900 0.006 0.000 1.141 57 G CA 0.714 45.806 45.100 -0.014 0.000 0.763 57 G HN 0.380 nan 8.290 nan 0.000 0.554 58 F N 1.310 121.222 119.950 -0.064 0.000 2.113 58 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 58 F C 2.680 178.453 175.800 -0.044 0.000 1.103 58 F CA 1.917 59.884 58.000 -0.055 0.000 1.248 58 F CB -0.079 38.896 39.000 -0.042 0.000 0.999 58 F HN 0.221 nan 8.300 nan 0.000 0.475 59 E N -0.298 119.946 120.200 0.074 0.000 2.110 59 E HA -0.309 4.041 4.350 -0.000 0.000 0.193 59 E C 2.178 178.705 176.600 -0.122 0.000 0.988 59 E CA 1.294 57.677 56.400 -0.028 0.000 0.804 59 E CB -0.311 29.424 29.700 0.059 0.000 0.745 59 E HN 0.578 nan 8.360 nan 0.000 0.458 60 Q N 0.352 120.096 119.800 -0.094 0.000 2.124 60 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 60 Q C 2.061 177.976 176.000 -0.142 0.000 0.977 60 Q CA 1.437 57.184 55.803 -0.094 0.000 0.850 60 Q CB -0.072 28.623 28.738 -0.072 0.000 0.901 60 Q HN 0.242 nan 8.270 nan 0.000 0.429 61 A N -0.114 122.568 122.820 -0.229 0.000 1.930 61 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 61 A C 2.211 179.629 177.584 -0.277 0.000 1.175 61 A CA 1.559 53.439 52.037 -0.261 0.000 0.627 61 A CB -0.477 18.323 19.000 -0.334 0.000 0.815 61 A HN 0.428 nan 8.150 nan 0.000 0.443 62 S N 0.282 115.747 115.700 -0.392 0.000 2.382 62 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 62 S C 2.274 176.768 174.600 -0.176 0.000 1.027 62 S CA 1.168 59.181 58.200 -0.311 0.000 0.991 62 S CB -0.465 62.541 63.200 -0.324 0.000 0.823 62 S HN 0.785 nan 8.310 nan 0.000 0.469 63 A N 1.612 124.345 122.820 -0.146 0.000 1.873 63 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 63 A C 2.088 179.617 177.584 -0.092 0.000 1.186 63 A CA 1.125 53.100 52.037 -0.104 0.000 0.616 63 A CB -0.735 18.219 19.000 -0.076 0.000 0.823 63 A HN 0.462 nan 8.150 nan 0.000 0.442 64 I N -0.653 119.876 120.570 -0.068 0.000 2.208 64 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 64 I C 2.411 178.497 176.117 -0.051 0.000 1.097 64 I CA 1.230 62.515 61.300 -0.025 0.000 1.363 64 I CB -0.288 37.738 38.000 0.044 0.000 1.051 64 I HN 0.254 nan 8.210 nan 0.000 0.413 65 M N 0.346 119.899 119.600 -0.077 0.000 2.446 65 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 65 M C 2.269 178.507 176.300 -0.104 0.000 1.066 65 M CA 1.255 56.508 55.300 -0.078 0.000 1.087 65 M CB -1.688 30.859 32.600 -0.088 0.000 1.406 65 M HN 0.318 nan 8.290 nan 0.000 0.459 66 G N -0.531 108.188 108.800 -0.134 0.000 2.402 66 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 66 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 66 G C 0.852 175.564 174.900 -0.313 0.000 1.162 66 G CA 0.566 45.547 45.100 -0.197 0.000 0.777 66 G HN 0.516 nan 8.290 nan 0.000 0.539 67 S N 0.011 115.563 115.700 -0.247 0.000 2.575 67 S HA 0.118 4.588 4.470 -0.000 0.000 0.295 67 S C 1.235 175.725 174.600 -0.184 0.000 1.267 67 S CA -0.518 57.523 58.200 -0.266 0.000 1.074 67 S CB 0.008 63.161 63.200 -0.078 0.000 0.829 67 S HN 0.176 nan 8.310 nan 0.000 0.497 68 F N 4.493 124.430 119.950 -0.021 0.000 2.134 68 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 68 F C 1.754 177.610 175.800 0.093 0.000 1.097 68 F CA 0.771 58.751 58.000 -0.034 0.000 1.264 68 F CB -1.053 37.911 39.000 -0.059 0.000 1.001 68 F HN 0.750 nan 8.300 nan 0.000 0.479 69 F N 0.840 120.876 119.950 0.143 0.000 2.095 69 F HA -0.186 4.341 4.527 0.000 0.000 0.298 69 F C 2.274 178.173 175.800 0.164 0.000 1.104 69 F CA 1.187 59.263 58.000 0.126 0.000 1.232 69 F CB -0.845 38.188 39.000 0.056 0.000 0.987 69 F HN -0.192 nan 8.300 nan 0.000 0.475 70 V N 0.605 120.492 119.914 -0.045 0.000 2.343 70 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 70 V C 2.405 178.461 176.094 -0.063 0.000 1.051 70 V CA 2.201 64.415 62.300 -0.145 0.000 1.036 70 V CB -0.664 31.125 31.823 -0.056 0.000 0.654 70 V HN 0.282 nan 8.190 nan 0.000 0.451 71 K N -0.656 119.753 120.400 0.016 0.000 2.032 71 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 71 K C 2.061 178.733 176.600 0.120 0.000 1.048 71 K CA 2.040 58.359 56.287 0.054 0.000 0.927 71 K CB -0.428 32.092 32.500 0.034 0.000 0.712 71 K HN 0.445 nan 8.250 nan 0.000 0.441 72 F N 1.835 121.794 119.950 0.015 0.000 2.065 72 F HA -0.240 4.287 4.527 0.000 0.000 0.298 72 F C 1.904 177.773 175.800 0.115 0.000 1.112 72 F CA 1.525 59.568 58.000 0.072 0.000 1.212 72 F CB -0.195 38.840 39.000 0.057 0.000 0.975 72 F HN -0.083 nan 8.300 nan 0.000 0.476 73 I N -0.391 120.141 120.570 -0.063 0.000 2.226 73 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 73 I C 2.422 178.455 176.117 -0.140 0.000 1.100 73 I CA 1.608 62.800 61.300 -0.180 0.000 1.374 73 I CB -0.432 37.405 38.000 -0.272 0.000 1.057 73 I HN 0.296 nan 8.210 nan 0.000 0.413 74 M N 0.097 119.655 119.600 -0.070 0.000 2.213 74 M HA -0.252 4.228 4.480 -0.000 0.000 0.263 74 M C 1.957 178.251 176.300 -0.011 0.000 1.062 74 M CA 1.790 57.069 55.300 -0.034 0.000 1.105 74 M CB -0.660 31.942 32.600 0.004 0.000 1.385 74 M HN 0.392 nan 8.290 nan 0.000 0.417 75 W N 0.077 121.279 121.300 -0.164 0.000 2.381 75 W HA 0.083 4.743 4.660 0.000 0.000 0.301 75 W C 1.978 178.371 176.519 -0.210 0.000 1.205 75 W CA 1.978 59.230 57.345 -0.156 0.000 1.285 75 W CB -0.916 28.453 29.460 -0.152 0.000 1.133 75 W HN 0.250 nan 8.180 nan 0.000 0.521 76 G N 1.149 109.724 108.800 -0.376 0.000 2.421 76 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 76 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 76 G C 1.544 176.185 174.900 -0.431 0.000 1.171 76 G CA 1.559 46.319 45.100 -0.567 0.000 0.775 76 G HN 0.355 nan 8.290 nan 0.000 0.543 77 I N 0.393 120.799 120.570 -0.273 0.000 2.127 77 I HA -0.189 3.981 4.170 -0.000 0.000 0.241 77 I C 2.791 178.786 176.117 -0.203 0.000 1.075 77 I CA 0.962 62.143 61.300 -0.197 0.000 1.334 77 I CB -0.284 37.637 38.000 -0.131 0.000 1.040 77 I HN 0.132 nan 8.210 nan 0.000 0.405 78 L N -0.147 120.949 121.223 -0.211 0.000 2.083 78 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 78 L C 2.600 179.330 176.870 -0.234 0.000 1.083 78 L CA 1.480 56.216 54.840 -0.174 0.000 0.752 78 L CB -0.875 41.114 42.059 -0.117 0.000 0.899 78 L HN 0.286 nan 8.230 nan 0.000 0.433 79 T N -0.237 114.050 114.554 -0.444 0.000 2.701 79 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 79 T C 2.058 176.625 174.700 -0.221 0.000 1.040 79 T CA 1.294 63.127 62.100 -0.446 0.000 1.147 79 T CB -0.255 68.074 68.868 -0.898 0.000 0.865 79 T HN 0.440 nan 8.240 nan 0.000 0.426 80 A N 1.453 124.129 122.820 -0.240 0.000 1.892 80 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 80 A C 2.255 179.843 177.584 0.007 0.000 1.188 80 A CA 1.731 53.702 52.037 -0.110 0.000 0.631 80 A CB -0.938 17.974 19.000 -0.147 0.000 0.822 80 A HN 0.422 nan 8.150 nan 0.000 0.447 81 L N -0.337 120.863 121.223 -0.039 0.000 1.994 81 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 81 L C 2.690 179.600 176.870 0.066 0.000 1.071 81 L CA 2.392 57.239 54.840 0.012 0.000 0.745 81 L CB -0.968 41.075 42.059 -0.026 0.000 0.892 81 L HN 0.346 nan 8.230 nan 0.000 0.431 82 A N -1.414 121.422 122.820 0.026 0.000 1.940 82 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 82 A C 2.332 179.964 177.584 0.080 0.000 1.176 82 A CA 2.049 54.108 52.037 0.038 0.000 0.631 82 A CB -1.273 17.732 19.000 0.008 0.000 0.814 82 A HN 0.686 nan 8.150 nan 0.000 0.446 83 Y N -0.636 119.676 120.300 0.019 0.000 2.133 83 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 83 Y C 2.438 178.420 175.900 0.136 0.000 1.134 83 Y CA 2.428 60.568 58.100 0.067 0.000 1.133 83 Y CB -0.553 37.929 38.460 0.036 0.000 0.987 83 Y HN 0.565 nan 8.280 nan 0.000 0.502 84 H N -0.678 118.538 119.070 0.243 0.000 2.352 84 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 84 H C 2.052 177.468 175.328 0.147 0.000 1.097 84 H CA 2.425 58.561 56.048 0.147 0.000 1.311 84 H CB -0.382 29.367 29.762 -0.022 0.000 1.377 84 H HN 0.264 nan 8.280 nan 0.000 0.504 85 V N -0.623 119.380 119.914 0.148 0.000 2.270 85 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 85 V C 2.522 178.597 176.094 -0.033 0.000 1.043 85 V CA 1.553 63.892 62.300 0.066 0.000 1.014 85 V CB -0.578 31.281 31.823 0.060 0.000 0.645 85 V HN 0.328 nan 8.190 nan 0.000 0.447 86 V N -0.212 119.657 119.914 -0.075 0.000 2.255 86 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 86 V C 2.417 178.389 176.094 -0.203 0.000 1.051 86 V CA 2.066 64.287 62.300 -0.131 0.000 1.018 86 V CB -0.548 31.192 31.823 -0.139 0.000 0.641 86 V HN 0.402 nan 8.190 nan 0.000 0.445 87 V N 0.889 120.618 119.914 -0.309 0.000 2.515 87 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 87 V C 2.609 178.485 176.094 -0.364 0.000 1.058 87 V CA 1.928 64.014 62.300 -0.356 0.000 1.064 87 V CB -1.320 30.226 31.823 -0.462 0.000 0.675 87 V HN 0.627 nan 8.190 nan 0.000 0.461 88 G N -0.087 108.545 108.800 -0.280 0.000 2.442 88 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 88 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 88 G C 1.555 176.348 174.900 -0.179 0.000 1.141 88 G CA 0.922 45.872 45.100 -0.251 0.000 0.763 88 G HN 0.508 nan 8.290 nan 0.000 0.554 89 I N -0.052 120.430 120.570 -0.147 0.000 2.439 89 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 89 I C 2.776 178.804 176.117 -0.149 0.000 1.139 89 I CA 0.607 61.825 61.300 -0.136 0.000 1.438 89 I CB -0.157 37.779 38.000 -0.106 0.000 1.085 89 I HN 0.136 nan 8.210 nan 0.000 0.427 90 R N 0.380 120.785 120.500 -0.159 0.000 2.070 90 R HA -0.259 4.081 4.340 -0.000 0.000 0.233 90 R C 2.591 178.816 176.300 -0.125 0.000 1.137 90 R CA 1.797 57.805 56.100 -0.152 0.000 0.945 90 R CB -0.517 29.667 30.300 -0.193 0.000 0.845 90 R HN 0.300 nan 8.270 nan 0.000 0.430 91 H N 0.964 119.870 119.070 -0.272 0.000 2.267 91 H HA -0.198 4.358 4.556 -0.000 0.000 0.291 91 H C 2.068 177.221 175.328 -0.291 0.000 1.094 91 H CA 2.660 58.544 56.048 -0.273 0.000 1.227 91 H CB -0.449 29.110 29.762 -0.338 0.000 1.351 91 H HN 0.264 nan 8.280 nan 0.000 0.483 92 M N -0.807 118.667 119.600 -0.210 0.000 2.279 92 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 92 M C 2.662 178.661 176.300 -0.501 0.000 1.062 92 M CA 1.344 56.337 55.300 -0.512 0.000 1.099 92 M CB -0.143 32.144 32.600 -0.521 0.000 1.394 92 M HN 0.232 nan 8.290 nan 0.000 0.426 93 M N -0.805 118.660 119.600 -0.224 0.000 2.229 93 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 93 M C 2.176 178.498 176.300 0.037 0.000 1.063 93 M CA 1.464 56.726 55.300 -0.063 0.000 1.114 93 M CB -0.232 32.344 32.600 -0.040 0.000 1.387 93 M HN 0.304 nan 8.290 nan 0.000 0.420 94 M N -0.045 119.535 119.600 -0.034 0.000 2.099 94 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 94 M C 1.402 177.704 176.300 0.002 0.000 1.067 94 M CA 1.379 56.678 55.300 -0.002 0.000 1.124 94 M CB -0.409 32.175 32.600 -0.026 0.000 1.353 94 M HN 0.131 nan 8.290 nan 0.000 0.410 95 D N -0.042 120.297 120.400 -0.102 0.000 2.182 95 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 95 D C 1.304 177.648 176.300 0.074 0.000 0.986 95 D CA 1.365 55.295 54.000 -0.117 0.000 0.847 95 D CB -0.089 40.499 40.800 -0.353 0.000 0.942 95 D HN 0.301 nan 8.370 nan 0.000 0.467 96 F N -0.825 119.204 119.950 0.131 0.000 2.695 96 F HA 0.343 4.870 4.527 0.000 0.000 0.303 96 F C 1.936 177.827 175.800 0.152 0.000 1.091 96 F CA -0.086 58.024 58.000 0.184 0.000 1.300 96 F CB 0.090 39.275 39.000 0.307 0.000 1.071 96 F HN -0.003 nan 8.300 nan 0.000 0.578 97 G N -0.707 108.246 108.800 0.255 0.000 2.157 97 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.248 97 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.248 97 G C 0.903 175.805 174.900 0.002 0.000 0.979 97 G CA 0.281 45.428 45.100 0.078 0.000 0.650 97 G HN 0.421 nan 8.290 nan 0.000 0.529 98 Y N -0.152 120.188 120.300 0.067 0.000 2.395 98 Y HA 0.408 4.958 4.550 -0.000 0.000 0.293 98 Y C 1.802 177.707 175.900 0.007 0.000 1.123 98 Y CA 0.744 58.867 58.100 0.040 0.000 1.227 98 Y CB 0.290 38.781 38.460 0.052 0.000 1.012 98 Y HN 0.244 nan 8.280 nan 0.000 0.552 99 L N 0.544 121.853 121.223 0.143 0.000 2.329 99 L HA 0.294 4.634 4.340 -0.000 0.000 0.279 99 L C -0.115 176.769 176.870 0.024 0.000 1.014 99 L CA -0.792 54.080 54.840 0.053 0.000 0.814 99 L CB 1.937 44.004 42.059 0.013 0.000 1.257 99 L HN 0.040 nan 8.230 nan 0.000 0.424 100 E N 1.163 121.366 120.200 0.005 0.000 2.409 100 E HA 0.020 4.370 4.350 -0.000 0.000 0.257 100 E C -0.234 176.363 176.600 -0.005 0.000 1.150 100 E CA 0.124 56.524 56.400 -0.000 0.000 0.942 100 E CB 0.766 30.463 29.700 -0.005 0.000 0.979 100 E HN 0.528 nan 8.360 nan 0.000 0.447 101 E N 0.317 120.519 120.200 0.004 0.000 2.569 101 E HA 0.041 4.391 4.350 -0.000 0.000 0.205 101 E C -0.386 176.231 176.600 0.030 0.000 1.006 101 E CA -0.141 56.264 56.400 0.008 0.000 0.985 101 E CB 0.647 30.354 29.700 0.012 0.000 1.060 101 E HN 0.486 nan 8.360 nan 0.000 0.460 102 T N -2.083 112.489 114.554 0.029 0.000 2.813 102 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 102 T C 0.877 175.638 174.700 0.102 0.000 1.036 102 T CA -0.648 61.489 62.100 0.063 0.000 1.044 102 T CB 0.784 69.679 68.868 0.045 0.000 0.993 102 T HN 0.005 nan 8.240 nan 0.000 0.535 103 F N 1.402 121.341 119.950 -0.018 0.000 2.134 103 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 103 F C 2.259 178.046 175.800 -0.021 0.000 1.097 103 F CA 1.631 59.620 58.000 -0.018 0.000 1.264 103 F CB -0.591 38.402 39.000 -0.011 0.000 1.001 103 F HN 0.615 nan 8.300 nan 0.000 0.479 104 E N 0.709 120.842 120.200 -0.112 0.000 2.033 104 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 104 E C 2.455 178.940 176.600 -0.191 0.000 1.011 104 E CA 1.535 57.819 56.400 -0.195 0.000 0.815 104 E CB -1.219 28.439 29.700 -0.071 0.000 0.755 104 E HN 0.434 nan 8.360 nan 0.000 0.451 105 A N 0.866 123.620 122.820 -0.109 0.000 1.978 105 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 105 A C 2.461 179.965 177.584 -0.133 0.000 1.170 105 A CA 2.045 54.023 52.037 -0.097 0.000 0.636 105 A CB -1.019 17.948 19.000 -0.054 0.000 0.810 105 A HN 0.347 nan 8.150 nan 0.000 0.448 106 G N -0.563 108.148 108.800 -0.148 0.000 2.408 106 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 106 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 106 G C 1.692 176.449 174.900 -0.238 0.000 1.150 106 G CA 1.026 46.030 45.100 -0.161 0.000 0.776 106 G HN 0.559 nan 8.290 nan 0.000 0.542 107 K N 0.010 120.200 120.400 -0.350 0.000 2.001 107 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 107 K C 2.743 179.194 176.600 -0.248 0.000 1.048 107 K CA 0.743 56.825 56.287 -0.342 0.000 0.932 107 K CB -0.172 32.059 32.500 -0.448 0.000 0.715 107 K HN 0.110 nan 8.250 nan 0.000 0.437 108 R N 0.699 121.075 120.500 -0.207 0.000 2.096 108 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 108 R C 2.620 178.815 176.300 -0.175 0.000 1.139 108 R CA 2.123 58.128 56.100 -0.159 0.000 0.952 108 R CB -0.364 29.865 30.300 -0.118 0.000 0.854 108 R HN 0.293 nan 8.270 nan 0.000 0.436 109 S N 0.108 115.698 115.700 -0.183 0.000 2.406 109 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 109 S C 2.183 176.617 174.600 -0.277 0.000 1.020 109 S CA 0.738 58.826 58.200 -0.188 0.000 0.965 109 S CB -0.048 63.060 63.200 -0.154 0.000 0.798 109 S HN 0.363 nan 8.310 nan 0.000 0.488 110 A N 2.411 125.023 122.820 -0.347 0.000 1.877 110 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 110 A C 2.272 179.346 177.584 -0.851 0.000 1.186 110 A CA 1.655 53.342 52.037 -0.584 0.000 0.620 110 A CB -0.696 18.002 19.000 -0.503 0.000 0.822 110 A HN 0.565 nan 8.150 nan 0.000 0.443 111 K N -0.482 119.600 120.400 -0.529 0.000 2.009 111 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 111 K C 1.821 178.295 176.600 -0.210 0.000 1.049 111 K CA 1.719 57.803 56.287 -0.339 0.000 0.929 111 K CB -0.411 32.004 32.500 -0.142 0.000 0.714 111 K HN 0.530 nan 8.250 nan 0.000 0.440 112 I N 0.830 121.293 120.570 -0.178 0.000 2.264 112 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 112 I C 2.218 178.272 176.117 -0.105 0.000 1.111 112 I CA 1.073 62.310 61.300 -0.105 0.000 1.382 112 I CB -0.224 37.719 38.000 -0.096 0.000 1.060 112 I HN 0.111 nan 8.210 nan 0.000 0.418 113 S N 0.600 116.179 115.700 -0.203 0.000 2.356 113 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 113 S C 1.816 176.423 174.600 0.012 0.000 1.032 113 S CA 1.349 59.446 58.200 -0.171 0.000 1.005 113 S CB -0.330 62.692 63.200 -0.297 0.000 0.867 113 S HN 0.252 nan 8.310 nan 0.000 0.449 114 F N 1.599 121.545 119.950 -0.006 0.000 2.069 114 F HA -0.101 4.426 4.527 0.000 0.000 0.298 114 F C 2.520 178.347 175.800 0.045 0.000 1.113 114 F CA -0.032 58.005 58.000 0.061 0.000 1.214 114 F CB -1.645 37.404 39.000 0.083 0.000 0.978 114 F HN -0.004 nan 8.300 nan 0.000 0.474 115 V N 0.879 120.918 119.914 0.209 0.000 2.252 115 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 115 V C 2.492 178.641 176.094 0.091 0.000 1.056 115 V CA 2.095 64.468 62.300 0.122 0.000 1.022 115 V CB -0.753 31.111 31.823 0.069 0.000 0.641 115 V HN 0.294 nan 8.190 nan 0.000 0.445 116 I N -0.285 120.320 120.570 0.058 0.000 2.264 116 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 116 I C 2.465 178.615 176.117 0.055 0.000 1.111 116 I CA 1.852 63.174 61.300 0.037 0.000 1.382 116 I CB -0.741 37.259 38.000 0.000 0.000 1.060 116 I HN 0.355 nan 8.210 nan 0.000 0.418 117 T N 0.502 115.108 114.554 0.087 0.000 2.737 117 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 117 T C 2.069 176.834 174.700 0.109 0.000 1.038 117 T CA 1.177 63.342 62.100 0.107 0.000 1.144 117 T CB -0.292 68.695 68.868 0.199 0.000 0.866 117 T HN 0.101 nan 8.240 nan 0.000 0.434 118 V N 1.346 121.336 119.914 0.128 0.000 2.287 118 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 118 V C 2.660 178.821 176.094 0.111 0.000 1.053 118 V CA 1.410 63.784 62.300 0.124 0.000 1.027 118 V CB -0.711 31.185 31.823 0.121 0.000 0.646 118 V HN 0.311 nan 8.190 nan 0.000 0.447 119 V N -0.233 119.734 119.914 0.089 0.000 2.255 119 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 119 V C 2.318 178.458 176.094 0.076 0.000 1.051 119 V CA 2.174 64.518 62.300 0.075 0.000 1.018 119 V CB -0.584 31.272 31.823 0.054 0.000 0.641 119 V HN 0.454 nan 8.190 nan 0.000 0.445 120 L N -0.017 121.245 121.223 0.064 0.000 2.127 120 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 120 L C 2.646 179.559 176.870 0.071 0.000 1.089 120 L CA 1.859 56.732 54.840 0.055 0.000 0.757 120 L CB -0.665 41.415 42.059 0.034 0.000 0.899 120 L HN 0.404 nan 8.230 nan 0.000 0.434 121 S N -0.217 115.537 115.700 0.089 0.000 2.423 121 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 121 S C 1.911 176.702 174.600 0.318 0.000 1.014 121 S CA 0.770 59.045 58.200 0.125 0.000 0.965 121 S CB 0.008 63.285 63.200 0.129 0.000 0.785 121 S HN 0.296 nan 8.310 nan 0.000 0.495 122 L N 0.674 122.034 121.223 0.229 0.000 2.068 122 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 122 L C 2.329 179.297 176.870 0.162 0.000 1.076 122 L CA 0.819 55.778 54.840 0.199 0.000 0.753 122 L CB -0.512 41.622 42.059 0.125 0.000 0.910 122 L HN 0.284 nan 8.230 nan 0.000 0.439 123 L N -0.129 121.167 121.223 0.121 0.000 2.127 123 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 123 L C 2.815 179.757 176.870 0.121 0.000 1.089 123 L CA 1.137 56.036 54.840 0.098 0.000 0.757 123 L CB -0.744 41.357 42.059 0.070 0.000 0.899 123 L HN 0.285 nan 8.230 nan 0.000 0.434 124 A N 0.274 123.182 122.820 0.147 0.000 1.872 124 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 124 A C 2.443 180.198 177.584 0.285 0.000 1.187 124 A CA 1.458 53.595 52.037 0.167 0.000 0.614 124 A CB -1.230 17.828 19.000 0.096 0.000 0.826 124 A HN 0.405 nan 8.150 nan 0.000 0.442 125 G N -0.438 108.610 108.800 0.412 0.000 2.469 125 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 125 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 125 G C 1.544 176.602 174.900 0.264 0.000 1.150 125 G CA 1.386 46.703 45.100 0.361 0.000 0.763 125 G HN 0.311 nan 8.290 nan 0.000 0.561 126 V N 0.663 120.691 119.914 0.190 0.000 2.270 126 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 126 V C 2.703 178.904 176.094 0.179 0.000 1.043 126 V CA 1.631 64.020 62.300 0.149 0.000 1.014 126 V CB -0.403 31.469 31.823 0.082 0.000 0.645 126 V HN 0.395 nan 8.190 nan 0.000 0.447 127 L N -0.402 120.912 121.223 0.153 0.000 2.351 127 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 127 L C 1.879 178.839 176.870 0.151 0.000 1.127 127 L CA 1.256 56.176 54.840 0.134 0.000 0.786 127 L CB 0.021 42.144 42.059 0.106 0.000 0.914 127 L HN 0.191 nan 8.230 nan 0.000 0.443 128 V N -2.257 117.774 119.914 0.195 0.000 3.661 128 V HA -0.006 4.114 4.120 -0.000 0.000 0.271 128 V C 0.690 176.894 176.094 0.185 0.000 1.315 128 V CA -0.151 62.251 62.300 0.169 0.000 1.072 128 V CB -0.148 31.781 31.823 0.177 0.000 0.830 128 V HN 0.391 nan 8.190 nan 0.000 0.443 129 W N 0.000 121.344 121.300 0.073 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.389 57.345 0.074 0.000 1.226 129 W CB 0.000 29.491 29.460 0.051 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535