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 2oiw_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXFTTVITPR VSETDGVGHI NNTTVPVWFE AGRHEIFKLF TPDLSFKRWR DATA SEQUENCE XVIIRXEVDY VNQXYYGQDV TVYTGIERIG NTSLTIYEEI HQNGVVCAKG DATA SEQUENCE RSVYVNFNFD TGRPEPIPDD IRVKLREHVW 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.307 177.584 -0.461 0.000 1.274 0 A CA 0.000 51.832 52.037 -0.341 0.000 0.836 0 A CB 0.000 18.822 19.000 -0.296 0.000 0.831 3 T N 1.271 115.898 114.554 0.121 0.000 2.812 3 T HA 0.682 5.032 4.350 0.000 0.000 0.282 3 T C -0.879 173.758 174.700 -0.106 0.000 0.990 3 T CA -0.670 61.390 62.100 -0.067 0.000 0.960 3 T CB 1.721 70.571 68.868 -0.030 0.000 0.948 3 T HN 0.538 nan 8.240 nan 0.000 0.438 4 T N 2.757 117.186 114.554 -0.207 0.000 2.906 4 T HA 0.412 4.762 4.350 0.000 0.000 0.302 4 T C -0.164 174.392 174.700 -0.240 0.000 1.002 4 T CA -0.508 61.485 62.100 -0.178 0.000 0.988 4 T CB 1.009 69.796 68.868 -0.136 0.000 0.972 4 T HN 0.348 nan 8.240 nan 0.000 0.447 5 V N 5.317 125.107 119.914 -0.206 0.000 2.432 5 V HA 0.517 4.637 4.120 0.000 0.000 0.275 5 V C 0.035 175.990 176.094 -0.231 0.000 1.043 5 V CA -0.517 61.654 62.300 -0.216 0.000 0.925 5 V CB 0.892 32.622 31.823 -0.155 0.000 0.985 5 V HN 0.775 nan 8.190 nan 0.000 0.466 6 I N 3.113 123.495 120.570 -0.313 0.000 2.608 6 I HA 0.377 4.547 4.170 0.000 0.000 0.295 6 I C -0.004 175.920 176.117 -0.321 0.000 1.049 6 I CA -0.355 60.727 61.300 -0.364 0.000 1.063 6 I CB 2.572 40.190 38.000 -0.636 0.000 1.248 6 I HN 0.471 nan 8.210 nan 0.000 0.424 7 T N 6.296 120.734 114.554 -0.193 0.000 2.781 7 T HA 0.329 4.679 4.350 0.000 0.000 0.305 7 T C -2.378 172.320 174.700 -0.004 0.000 1.001 7 T CA -1.154 60.885 62.100 -0.101 0.000 0.950 7 T CB 0.736 69.582 68.868 -0.038 0.000 0.955 7 T HN 0.233 nan 8.240 nan 0.000 0.471 8 P HA 0.206 nan 4.420 nan 0.000 0.268 8 P C -0.063 177.505 177.300 0.446 0.000 1.208 8 P CA -0.214 63.100 63.100 0.355 0.000 0.777 8 P CB 0.676 32.636 31.700 0.433 0.000 0.875 9 R N 0.783 121.523 120.500 0.400 0.000 2.832 9 R HA 0.355 4.695 4.340 0.000 0.000 0.271 9 R C 1.108 177.375 176.300 -0.055 0.000 0.996 9 R CA -0.970 55.262 56.100 0.220 0.000 0.977 9 R CB 1.098 31.483 30.300 0.141 0.000 1.168 9 R HN 0.094 nan 8.270 nan 0.000 0.482 10 V N 0.806 120.491 119.914 -0.381 0.000 2.343 10 V HA -0.266 3.854 4.120 0.000 0.000 0.247 10 V C 2.218 178.173 176.094 -0.233 0.000 1.051 10 V CA 2.537 64.495 62.300 -0.570 0.000 1.036 10 V CB -0.491 31.027 31.823 -0.508 0.000 0.654 10 V HN 0.994 nan 8.190 nan 0.000 0.451 11 S N 0.063 115.686 115.700 -0.129 0.000 2.442 11 S HA -0.227 4.243 4.470 0.000 0.000 0.236 11 S C 1.590 176.154 174.600 -0.060 0.000 1.007 11 S CA 1.605 59.760 58.200 -0.075 0.000 0.965 11 S CB -0.517 62.657 63.200 -0.043 0.000 0.773 11 S HN 0.755 nan 8.310 nan 0.000 0.504 12 E N 1.662 121.840 120.200 -0.037 0.000 2.481 12 E HA 0.047 4.397 4.350 0.000 0.000 0.195 12 E C 0.912 177.469 176.600 -0.072 0.000 1.047 12 E CA 0.696 57.062 56.400 -0.056 0.000 0.867 12 E CB 0.078 29.776 29.700 -0.004 0.000 0.858 12 E HN 0.824 nan 8.360 nan 0.000 0.513 13 T N -0.487 114.037 114.554 -0.050 0.000 2.849 13 T HA 0.296 4.646 4.350 0.000 0.000 0.276 13 T C -0.038 174.630 174.700 -0.053 0.000 0.971 13 T CA -0.905 61.175 62.100 -0.032 0.000 0.949 13 T CB 1.451 70.310 68.868 -0.015 0.000 1.093 13 T HN -0.048 nan 8.240 nan 0.000 0.545 14 D N -1.934 118.441 120.400 -0.042 0.000 2.714 14 D HA 0.469 5.109 4.640 0.000 0.000 0.278 14 D C 1.372 177.647 176.300 -0.042 0.000 1.102 14 D CA -0.561 53.412 54.000 -0.045 0.000 1.108 14 D CB 0.300 41.073 40.800 -0.045 0.000 1.444 14 D HN 0.660 nan 8.370 nan 0.000 0.568 15 G N -0.922 107.855 108.800 -0.038 0.000 2.535 15 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 15 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 15 G C 1.187 176.064 174.900 -0.039 0.000 1.122 15 G CA 0.694 45.773 45.100 -0.036 0.000 0.769 15 G HN 0.291 nan 8.290 nan 0.000 0.549 16 V N 0.299 120.193 119.914 -0.034 0.000 2.809 16 V HA 0.221 4.341 4.120 0.000 0.000 0.256 16 V C 2.333 178.321 176.094 -0.175 0.000 1.080 16 V CA 1.497 63.777 62.300 -0.033 0.000 1.102 16 V CB -0.581 31.280 31.823 0.064 0.000 0.705 16 V HN 0.736 nan 8.190 nan 0.000 0.475 17 G N -1.061 107.632 108.800 -0.178 0.000 2.179 17 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 17 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 17 G C 0.097 174.858 174.900 -0.231 0.000 0.990 17 G CA 0.048 45.015 45.100 -0.222 0.000 0.646 17 G HN 0.580 nan 8.290 nan 0.000 0.517 18 H N -0.196 118.920 119.070 0.077 0.000 2.693 18 H HA 0.552 5.108 4.556 0.000 0.000 0.348 18 H C 0.611 175.904 175.328 -0.059 0.000 1.222 18 H CA -0.895 55.129 56.048 -0.040 0.000 1.270 18 H CB 0.830 30.483 29.762 -0.182 0.000 1.798 18 H HN 0.001 nan 8.280 nan 0.000 0.592 19 I N 2.232 122.820 120.570 0.029 0.000 2.683 19 I HA -0.135 4.036 4.170 0.000 0.000 0.286 19 I C 1.190 177.253 176.117 -0.091 0.000 1.175 19 I CA 0.264 61.542 61.300 -0.036 0.000 1.429 19 I CB -0.524 37.447 38.000 -0.049 0.000 1.371 19 I HN 0.505 nan 8.210 nan 0.000 0.569 20 N N 5.009 123.632 118.700 -0.129 0.000 2.525 20 N HA -0.024 4.716 4.740 0.000 0.000 0.271 20 N C 1.037 176.449 175.510 -0.164 0.000 1.194 20 N CA -0.215 52.758 53.050 -0.128 0.000 0.964 20 N CB 0.933 39.350 38.487 -0.115 0.000 1.126 20 N HN 0.625 nan 8.380 nan 0.000 0.452 21 N N 1.048 119.641 118.700 -0.178 0.000 2.205 21 N HA -0.236 4.504 4.740 0.000 0.000 0.186 21 N C 1.376 176.865 175.510 -0.036 0.000 1.015 21 N CA 2.311 55.251 53.050 -0.183 0.000 0.862 21 N CB -0.447 37.775 38.487 -0.443 0.000 0.986 21 N HN 0.657 nan 8.380 nan 0.000 0.429 22 T N -4.850 109.652 114.554 -0.087 0.000 3.072 22 T HA 0.006 4.356 4.350 0.000 0.000 0.266 22 T C 1.607 176.221 174.700 -0.142 0.000 1.127 22 T CA 1.118 63.177 62.100 -0.067 0.000 1.107 22 T CB -0.760 68.070 68.868 -0.065 0.000 0.910 22 T HN 0.172 nan 8.240 nan 0.000 0.513 23 T N 1.609 116.000 114.554 -0.272 0.000 2.904 23 T HA 0.028 4.378 4.350 0.000 0.000 0.267 23 T C 2.041 176.342 174.700 -0.664 0.000 1.059 23 T CA 0.777 62.549 62.100 -0.547 0.000 1.137 23 T CB -0.388 68.000 68.868 -0.801 0.000 0.879 23 T HN 0.265 nan 8.240 nan 0.000 0.467 24 V N 2.230 121.904 119.914 -0.400 0.000 2.295 24 V HA -0.106 4.014 4.120 0.000 0.000 0.246 24 V C -0.530 175.419 176.094 -0.242 0.000 1.049 24 V CA 1.743 63.831 62.300 -0.355 0.000 1.024 24 V CB -1.349 30.369 31.823 -0.174 0.000 0.648 24 V HN 0.353 nan 8.190 nan 0.000 0.447 25 P HA -0.076 nan 4.420 nan 0.000 0.218 25 P C 1.864 179.260 177.300 0.161 0.000 1.149 25 P CA 1.036 64.245 63.100 0.182 0.000 0.817 25 P CB -0.027 31.762 31.700 0.149 0.000 0.785 26 V N -1.438 118.496 119.914 0.032 0.000 2.358 26 V HA -0.189 3.931 4.120 0.000 0.000 0.246 26 V C 2.039 178.267 176.094 0.224 0.000 1.047 26 V CA 1.560 63.908 62.300 0.080 0.000 1.035 26 V CB -1.245 30.556 31.823 -0.036 0.000 0.658 26 V HN 0.134 nan 8.190 nan 0.000 0.452 27 W N -0.721 120.569 121.300 -0.017 0.000 2.388 27 W HA 0.006 4.666 4.660 0.000 0.000 0.294 27 W C 2.380 178.903 176.519 0.007 0.000 1.212 27 W CA 0.305 57.614 57.345 -0.060 0.000 1.271 27 W CB -1.360 27.996 29.460 -0.173 0.000 1.126 27 W HN 0.256 nan 8.180 nan 0.000 0.535 28 F N 0.740 120.847 119.950 0.262 0.000 2.134 28 F HA -0.184 4.343 4.527 0.000 0.000 0.299 28 F C 2.423 178.310 175.800 0.145 0.000 1.097 28 F CA 1.654 59.749 58.000 0.160 0.000 1.264 28 F CB -1.337 37.736 39.000 0.121 0.000 1.001 28 F HN 0.009 nan 8.300 nan 0.000 0.479 29 E N 0.125 120.558 120.200 0.388 0.000 2.118 29 E HA -0.214 4.136 4.350 0.000 0.000 0.195 29 E C 2.316 179.073 176.600 0.261 0.000 0.992 29 E CA 1.043 57.651 56.400 0.348 0.000 0.804 29 E CB -0.161 29.770 29.700 0.386 0.000 0.741 29 E HN 0.300 nan 8.360 nan 0.000 0.458 30 A N 0.613 123.578 122.820 0.242 0.000 1.972 30 A HA -0.094 4.226 4.320 0.000 0.000 0.219 30 A C 2.329 179.951 177.584 0.064 0.000 1.169 30 A CA 1.581 53.715 52.037 0.162 0.000 0.635 30 A CB -0.885 18.198 19.000 0.138 0.000 0.810 30 A HN 0.421 nan 8.150 nan 0.000 0.446 31 G N -1.188 107.657 108.800 0.076 0.000 2.744 31 G HA2 -0.061 3.899 3.960 0.000 0.000 0.211 31 G HA3 -0.061 3.899 3.960 0.000 0.000 0.211 31 G C 1.492 176.327 174.900 -0.108 0.000 1.143 31 G CA 0.345 45.452 45.100 0.011 0.000 0.788 31 G HN 0.555 nan 8.290 nan 0.000 0.534 32 R N -0.918 119.453 120.500 -0.214 0.000 2.310 32 R HA 0.124 4.464 4.340 0.000 0.000 0.202 32 R C 1.810 177.578 176.300 -0.886 0.000 0.933 32 R CA 0.136 55.883 56.100 -0.589 0.000 1.054 32 R CB -0.185 29.635 30.300 -0.801 0.000 0.985 32 R HN 0.537 nan 8.270 nan 0.000 0.489 33 H N 1.674 120.407 119.070 -0.562 0.000 2.289 33 H HA -0.152 4.404 4.556 0.000 0.000 0.294 33 H C 1.582 176.673 175.328 -0.396 0.000 1.095 33 H CA 1.911 57.766 56.048 -0.321 0.000 1.256 33 H CB 0.327 30.001 29.762 -0.146 0.000 1.359 33 H HN 0.020 nan 8.280 nan 0.000 0.487 34 E N 0.041 119.905 120.200 -0.560 0.000 2.268 34 E HA -0.090 4.260 4.350 0.000 0.000 0.195 34 E C 2.488 178.647 176.600 -0.735 0.000 0.995 34 E CA 0.825 56.761 56.400 -0.774 0.000 0.836 34 E CB -0.015 28.866 29.700 -1.366 0.000 0.763 34 E HN 0.639 nan 8.360 nan 0.000 0.491 35 I N 0.227 120.372 120.570 -0.708 0.000 2.233 35 I HA -0.231 3.939 4.170 0.000 0.000 0.243 35 I C 1.977 178.035 176.117 -0.099 0.000 1.093 35 I CA 0.725 61.825 61.300 -0.333 0.000 1.380 35 I CB -0.280 37.542 38.000 -0.298 0.000 1.067 35 I HN -0.034 nan 8.210 nan 0.000 0.413 36 F N 1.382 121.185 119.950 -0.244 0.000 2.154 36 F HA -0.239 4.288 4.527 0.000 0.000 0.301 36 F C 2.491 178.111 175.800 -0.300 0.000 1.087 36 F CA 1.279 59.083 58.000 -0.326 0.000 1.274 36 F CB -1.105 37.722 39.000 -0.287 0.000 1.009 36 F HN -0.004 nan 8.300 nan 0.000 0.485 37 K N 0.311 120.633 120.400 -0.129 0.000 2.147 37 K HA -0.120 4.200 4.320 0.000 0.000 0.205 37 K C 2.082 178.618 176.600 -0.106 0.000 1.049 37 K CA 0.751 56.941 56.287 -0.163 0.000 0.936 37 K CB -0.240 32.116 32.500 -0.240 0.000 0.722 37 K HN 0.249 nan 8.250 nan 0.000 0.446 38 L N -0.427 120.743 121.223 -0.087 0.000 2.083 38 L HA -0.162 4.178 4.340 0.000 0.000 0.209 38 L C 1.969 178.723 176.870 -0.193 0.000 1.083 38 L CA 1.142 55.915 54.840 -0.112 0.000 0.752 38 L CB -0.330 41.670 42.059 -0.099 0.000 0.899 38 L HN 0.137 nan 8.230 nan 0.000 0.433 39 F N -0.637 119.227 119.950 -0.144 0.000 2.234 39 F HA -0.038 4.489 4.527 0.000 0.000 0.296 39 F C 1.066 176.753 175.800 -0.190 0.000 1.089 39 F CA 0.774 58.674 58.000 -0.165 0.000 1.343 39 F CB 0.073 38.938 39.000 -0.226 0.000 1.040 39 F HN -0.153 nan 8.300 nan 0.000 0.498 40 T N 1.056 115.570 114.554 -0.066 0.000 3.209 40 T HA 0.199 4.549 4.350 0.000 0.000 0.366 40 T C -2.082 172.564 174.700 -0.090 0.000 1.293 40 T CA -1.025 61.012 62.100 -0.106 0.000 1.417 40 T CB 1.336 70.065 68.868 -0.232 0.000 1.013 40 T HN -0.237 nan 8.240 nan 0.000 0.572 41 P HA -0.143 nan 4.420 nan 0.000 0.216 41 P C 1.156 178.427 177.300 -0.048 0.000 1.150 41 P CA 1.221 64.285 63.100 -0.059 0.000 0.843 41 P CB 0.128 31.802 31.700 -0.043 0.000 0.787 42 D N -1.037 119.343 120.400 -0.033 0.000 2.328 42 D HA -0.019 4.621 4.640 0.000 0.000 0.221 42 D C 0.787 177.069 176.300 -0.030 0.000 1.072 42 D CA -0.204 53.783 54.000 -0.022 0.000 0.850 42 D CB -1.077 39.719 40.800 -0.007 0.000 0.922 42 D HN 0.092 nan 8.370 nan 0.000 0.516 43 L N -0.217 120.979 121.223 -0.045 0.000 3.970 43 L HA -0.242 4.098 4.340 0.000 0.000 0.425 43 L C 0.370 177.179 176.870 -0.100 0.000 1.162 43 L CA 0.458 55.278 54.840 -0.034 0.000 0.968 43 L CB -2.211 39.827 42.059 -0.036 0.000 1.896 43 L HN 0.188 nan 8.230 nan 0.000 1.006 44 S N -0.881 114.792 115.700 -0.044 0.000 2.528 44 S HA 0.334 4.804 4.470 0.000 0.000 0.277 44 S C 0.995 175.608 174.600 0.021 0.000 1.297 44 S CA -0.435 57.742 58.200 -0.039 0.000 1.052 44 S CB 0.551 63.769 63.200 0.029 0.000 0.917 44 S HN 0.233 nan 8.310 nan 0.000 0.492 45 F N 3.564 123.579 119.950 0.109 0.000 2.293 45 F HA 0.095 4.622 4.527 0.000 0.000 0.300 45 F C 2.201 178.039 175.800 0.064 0.000 1.086 45 F CA 0.908 58.933 58.000 0.043 0.000 1.375 45 F CB -0.187 38.707 39.000 -0.176 0.000 1.045 45 F HN 0.618 nan 8.300 nan 0.000 0.516 46 K N 0.129 120.653 120.400 0.207 0.000 2.211 46 K HA -0.079 4.241 4.320 0.000 0.000 0.203 46 K C 1.227 177.932 176.600 0.175 0.000 1.050 46 K CA 1.001 57.375 56.287 0.145 0.000 0.945 46 K CB -0.164 32.397 32.500 0.102 0.000 0.732 46 K HN 0.247 nan 8.250 nan 0.000 0.451 47 R N -0.314 120.302 120.500 0.193 0.000 2.552 47 R HA 0.094 4.434 4.340 0.000 0.000 0.314 47 R C -0.135 176.309 176.300 0.240 0.000 1.041 47 R CA -0.432 55.777 56.100 0.182 0.000 1.076 47 R CB 0.178 30.541 30.300 0.106 0.000 1.290 47 R HN 0.170 nan 8.270 nan 0.000 0.563 48 W N 2.980 124.346 121.300 0.111 0.000 2.158 48 W HA 0.061 4.721 4.660 0.000 0.000 0.339 48 W C 0.229 176.954 176.519 0.343 0.000 1.294 48 W CA 0.626 58.058 57.345 0.145 0.000 1.231 48 W CB 0.588 30.111 29.460 0.105 0.000 1.143 48 W HN 0.166 nan 8.180 nan 0.000 0.571 52 I N 5.642 126.019 120.570 -0.321 0.000 2.588 52 I HA 0.274 4.444 4.170 0.000 0.000 0.283 52 I C 1.192 177.106 176.117 -0.339 0.000 1.119 52 I CA 0.481 61.310 61.300 -0.785 0.000 1.419 52 I CB 0.941 38.456 38.000 -0.807 0.000 1.394 52 I HN 0.791 nan 8.210 nan 0.000 0.562 53 I N 3.942 124.353 120.570 -0.265 0.000 4.471 53 I HA 0.434 4.604 4.170 0.000 0.000 0.326 53 I C 0.529 176.589 176.117 -0.096 0.000 1.300 53 I CA -0.350 60.873 61.300 -0.128 0.000 1.237 53 I CB 0.283 38.246 38.000 -0.061 0.000 1.195 53 I HN 0.575 nan 8.210 nan 0.000 0.427 57 V N 1.960 121.883 119.914 0.014 0.000 2.577 57 V HA 0.332 4.452 4.120 0.000 0.000 0.303 57 V C -1.004 175.041 176.094 -0.081 0.000 1.042 57 V CA -0.919 61.347 62.300 -0.057 0.000 0.872 57 V CB 2.000 33.743 31.823 -0.133 0.000 0.998 57 V HN 0.622 nan 8.190 nan 0.000 0.423 58 D N 3.404 123.755 120.400 -0.082 0.000 2.274 58 D HA 0.347 4.987 4.640 0.000 0.000 0.239 58 D C -0.881 175.360 176.300 -0.099 0.000 1.104 58 D CA -0.065 53.927 54.000 -0.014 0.000 0.840 58 D CB 1.542 42.363 40.800 0.034 0.000 1.100 58 D HN 0.475 nan 8.370 nan 0.000 0.477 59 Y N 1.617 121.948 120.300 0.052 0.000 2.595 59 Y HA 0.094 4.644 4.550 0.000 0.000 0.347 59 Y C 1.537 177.443 175.900 0.009 0.000 1.025 59 Y CA -0.523 57.592 58.100 0.025 0.000 1.295 59 Y CB 0.770 39.228 38.460 -0.004 0.000 1.147 59 Y HN 0.164 nan 8.280 nan 0.000 0.515 60 V N 2.370 122.349 119.914 0.109 0.000 2.446 60 V HA -0.044 4.076 4.120 0.000 0.000 0.244 60 V C 0.414 176.536 176.094 0.046 0.000 1.039 60 V CA 0.879 63.216 62.300 0.062 0.000 1.045 60 V CB -0.272 31.570 31.823 0.033 0.000 0.681 60 V HN 0.674 nan 8.190 nan 0.000 0.459 61 N N -1.315 117.410 118.700 0.041 0.000 2.329 61 N HA 0.365 5.105 4.740 0.000 0.000 0.282 61 N C -1.009 174.488 175.510 -0.023 0.000 1.198 61 N CA -0.707 52.352 53.050 0.014 0.000 0.790 61 N CB 1.794 40.297 38.487 0.027 0.000 1.579 61 N HN 0.036 nan 8.380 nan 0.000 0.475 65 Y N 2.069 122.526 120.300 0.263 0.000 2.702 65 Y HA 0.386 4.936 4.550 0.000 0.000 0.336 65 Y C 1.091 177.089 175.900 0.163 0.000 1.235 65 Y CA 1.779 59.992 58.100 0.189 0.000 1.492 65 Y CB 0.592 39.135 38.460 0.139 0.000 1.308 65 Y HN 0.880 nan 8.280 nan 0.000 0.589 66 G N 3.575 112.009 108.800 -0.610 0.000 2.211 66 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 66 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 66 G C -0.244 174.518 174.900 -0.229 0.000 0.997 66 G CA 0.044 44.815 45.100 -0.548 0.000 0.652 66 G HN 0.819 nan 8.290 nan 0.000 0.500 67 Q N 0.540 120.273 119.800 -0.113 0.000 2.345 67 Q HA 0.489 4.829 4.340 0.000 0.000 0.275 67 Q C -1.463 174.506 176.000 -0.052 0.000 1.063 67 Q CA -0.852 54.920 55.803 -0.053 0.000 0.819 67 Q CB 1.550 30.294 28.738 0.011 0.000 1.356 67 Q HN 0.107 nan 8.270 nan 0.000 0.418 68 D N 1.265 121.622 120.400 -0.071 0.000 2.400 68 D HA 0.234 4.874 4.640 0.000 0.000 0.238 68 D C -0.288 175.941 176.300 -0.119 0.000 1.157 68 D CA 0.268 54.200 54.000 -0.113 0.000 0.889 68 D CB 1.106 41.843 40.800 -0.105 0.000 1.199 68 D HN 0.357 nan 8.370 nan 0.000 0.436 69 V N -1.497 118.280 119.914 -0.229 0.000 2.960 69 V HA 0.794 4.914 4.120 0.000 0.000 0.315 69 V C -0.285 175.656 176.094 -0.256 0.000 1.087 69 V CA -0.625 61.542 62.300 -0.222 0.000 0.982 69 V CB 2.180 33.778 31.823 -0.375 0.000 1.039 69 V HN 0.444 nan 8.190 nan 0.000 0.437 70 T N 2.509 116.952 114.554 -0.185 0.000 2.812 70 T HA 0.625 4.975 4.350 0.000 0.000 0.282 70 T C -0.512 173.973 174.700 -0.359 0.000 0.990 70 T CA -0.390 61.516 62.100 -0.323 0.000 0.960 70 T CB 1.454 70.099 68.868 -0.370 0.000 0.948 70 T HN 0.755 nan 8.240 nan 0.000 0.438 71 V N 4.180 123.869 119.914 -0.374 0.000 2.407 71 V HA 0.405 4.525 4.120 0.000 0.000 0.278 71 V C -1.019 174.879 176.094 -0.327 0.000 1.037 71 V CA -0.814 61.380 62.300 -0.178 0.000 0.900 71 V CB 0.154 31.958 31.823 -0.033 0.000 0.983 71 V HN 0.787 nan 8.190 nan 0.000 0.459 72 Y N 2.175 122.551 120.300 0.127 0.000 2.331 72 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 72 Y C 0.609 176.682 175.900 0.288 0.000 0.992 72 Y CA -0.598 57.607 58.100 0.176 0.000 1.121 72 Y CB 2.058 40.651 38.460 0.221 0.000 1.184 72 Y HN 0.553 nan 8.280 nan 0.000 0.469 73 T N 2.348 117.112 114.554 0.350 0.000 2.928 73 T HA 0.728 5.078 4.350 0.000 0.000 0.296 73 T C -0.155 174.626 174.700 0.133 0.000 1.000 73 T CA -0.917 61.363 62.100 0.299 0.000 0.989 73 T CB 1.490 70.486 68.868 0.214 0.000 1.005 73 T HN 0.923 nan 8.240 nan 0.000 0.442 74 G N 1.698 110.607 108.800 0.180 0.000 2.695 74 G HA2 0.658 4.618 3.960 0.000 0.000 0.290 74 G HA3 0.658 4.618 3.960 0.000 0.000 0.290 74 G C -1.420 173.556 174.900 0.126 0.000 1.410 74 G CA -0.790 44.081 45.100 -0.381 0.000 0.844 74 G HN 0.603 nan 8.290 nan 0.000 0.478 75 I N 1.013 121.619 120.570 0.060 0.000 2.342 75 I HA 0.276 4.446 4.170 0.000 0.000 0.291 75 I C 1.105 177.430 176.117 0.346 0.000 1.010 75 I CA -0.143 61.291 61.300 0.224 0.000 1.308 75 I CB 1.296 39.390 38.000 0.157 0.000 1.400 75 I HN 0.955 nan 8.210 nan 0.000 0.488 76 E N 5.910 126.325 120.200 0.358 0.000 2.102 76 E HA 0.040 4.390 4.350 0.000 0.000 0.190 76 E C 0.648 177.354 176.600 0.177 0.000 0.971 76 E CA 0.438 57.014 56.400 0.292 0.000 0.821 76 E CB 0.714 30.552 29.700 0.229 0.000 0.777 76 E HN 0.541 nan 8.360 nan 0.000 0.460 77 R N 0.278 120.873 120.500 0.158 0.000 2.604 77 R HA 0.402 4.742 4.340 0.000 0.000 0.281 77 R C -1.507 174.868 176.300 0.125 0.000 1.020 77 R CA -0.542 55.629 56.100 0.118 0.000 0.899 77 R CB 1.305 31.664 30.300 0.099 0.000 1.205 77 R HN 0.026 nan 8.270 nan 0.000 0.450 78 I N 4.065 124.697 120.570 0.104 0.000 2.337 78 I HA 0.329 4.499 4.170 0.000 0.000 0.285 78 I C 0.899 177.069 176.117 0.089 0.000 1.041 78 I CA -0.468 60.897 61.300 0.107 0.000 1.199 78 I CB 1.574 39.627 38.000 0.088 0.000 1.370 78 I HN 0.720 nan 8.210 nan 0.000 0.470 79 G N 3.972 112.831 108.800 0.098 0.000 2.510 79 G HA2 0.033 3.993 3.960 0.000 0.000 0.280 79 G HA3 0.033 3.993 3.960 0.000 0.000 0.280 79 G C 0.653 175.598 174.900 0.076 0.000 1.386 79 G CA -0.352 44.795 45.100 0.079 0.000 1.047 79 G HN 0.627 nan 8.290 nan 0.000 0.527 80 N N -1.327 117.410 118.700 0.063 0.000 2.109 80 N HA -0.139 4.601 4.740 0.000 0.000 0.188 80 N C 2.113 177.665 175.510 0.070 0.000 1.034 80 N CA 2.121 55.205 53.050 0.056 0.000 0.846 80 N CB 0.018 38.529 38.487 0.040 0.000 1.010 80 N HN 0.513 nan 8.380 nan 0.000 0.425 81 T N -2.264 112.335 114.554 0.075 0.000 2.990 81 T HA 0.148 4.498 4.350 0.000 0.000 0.249 81 T C 0.902 175.673 174.700 0.119 0.000 1.039 81 T CA -0.156 61.998 62.100 0.091 0.000 1.036 81 T CB -0.038 68.870 68.868 0.067 0.000 0.994 81 T HN 0.197 nan 8.240 nan 0.000 0.489 82 S N 1.936 117.704 115.700 0.112 0.000 2.638 82 S HA 0.805 5.276 4.470 0.000 0.000 0.298 82 S C -0.554 174.136 174.600 0.149 0.000 1.111 82 S CA -1.011 57.265 58.200 0.127 0.000 1.027 82 S CB 1.593 64.853 63.200 0.101 0.000 1.064 82 S HN 0.772 nan 8.310 nan 0.000 0.525 83 L N -1.310 120.018 121.223 0.175 0.000 2.409 83 L HA 0.860 5.200 4.340 0.000 0.000 0.262 83 L C -1.067 175.916 176.870 0.188 0.000 0.992 83 L CA -0.774 54.176 54.840 0.183 0.000 0.817 83 L CB 2.113 44.304 42.059 0.220 0.000 1.350 83 L HN 0.580 nan 8.230 nan 0.000 0.411 84 T N 3.209 117.868 114.554 0.174 0.000 2.779 84 T HA 0.635 4.985 4.350 0.000 0.000 0.280 84 T C -0.189 174.635 174.700 0.207 0.000 0.987 84 T CA -0.105 62.099 62.100 0.174 0.000 0.966 84 T CB 1.140 70.091 68.868 0.137 0.000 0.933 84 T HN 0.443 nan 8.240 nan 0.000 0.442 85 I N 3.309 124.005 120.570 0.210 0.000 2.359 85 I HA 0.366 4.536 4.170 0.000 0.000 0.294 85 I C -0.702 175.552 176.117 0.229 0.000 0.987 85 I CA -0.948 60.486 61.300 0.224 0.000 1.225 85 I CB 0.958 39.054 38.000 0.159 0.000 1.366 85 I HN 0.581 nan 8.210 nan 0.000 0.466 86 Y N 7.163 127.616 120.300 0.254 0.000 2.342 86 Y HA 0.515 5.065 4.550 0.000 0.000 0.334 86 Y C -0.403 175.661 175.900 0.274 0.000 1.067 86 Y CA -0.582 57.606 58.100 0.147 0.000 1.128 86 Y CB 0.992 39.408 38.460 -0.074 0.000 1.200 86 Y HN 0.612 nan 8.280 nan 0.000 0.464 87 E N 4.010 123.666 120.200 -0.906 0.000 2.372 87 E HA 0.486 4.836 4.350 0.000 0.000 0.279 87 E C -1.838 174.506 176.600 -0.428 0.000 0.946 87 E CA -1.063 55.079 56.400 -0.430 0.000 0.769 87 E CB 2.528 31.999 29.700 -0.382 0.000 1.230 87 E HN 0.696 nan 8.360 nan 0.000 0.442 88 E N 1.837 122.137 120.200 0.167 0.000 2.340 88 E HA 0.528 4.878 4.350 0.000 0.000 0.273 88 E C -0.870 176.071 176.600 0.568 0.000 0.891 88 E CA -0.865 55.772 56.400 0.394 0.000 0.757 88 E CB 2.602 32.557 29.700 0.426 0.000 1.231 88 E HN 0.404 nan 8.360 nan 0.000 0.439 89 I N 1.876 122.734 120.570 0.480 0.000 2.433 89 I HA 0.347 4.517 4.170 0.000 0.000 0.292 89 I C -0.366 176.015 176.117 0.440 0.000 1.001 89 I CA -0.592 60.905 61.300 0.329 0.000 1.119 89 I CB 1.285 39.334 38.000 0.082 0.000 1.289 89 I HN 0.343 nan 8.210 nan 0.000 0.438 90 H N 5.039 124.200 119.070 0.151 0.000 2.569 90 H HA 0.509 5.065 4.556 0.000 0.000 0.357 90 H C -1.094 174.284 175.328 0.082 0.000 1.153 90 H CA -0.840 55.300 56.048 0.153 0.000 1.193 90 H CB 2.780 32.694 29.762 0.255 0.000 1.602 90 H HN 0.506 nan 8.280 nan 0.000 0.523 91 Q N 1.788 121.700 119.800 0.186 0.000 2.347 91 Q HA 0.131 4.471 4.340 0.000 0.000 0.271 91 Q C -0.498 175.577 176.000 0.125 0.000 1.064 91 Q CA -0.736 55.144 55.803 0.128 0.000 0.800 91 Q CB 1.343 30.154 28.738 0.123 0.000 1.304 91 Q HN 0.756 nan 8.270 nan 0.000 0.438 92 N N 2.156 120.919 118.700 0.104 0.000 2.708 92 N HA -0.225 4.515 4.740 0.000 0.000 0.249 92 N C 0.260 175.829 175.510 0.097 0.000 1.097 92 N CA 1.972 55.075 53.050 0.089 0.000 0.710 92 N CB -1.205 37.334 38.487 0.087 0.000 1.032 92 N HN 1.076 nan 8.380 nan 0.000 0.551 93 G N -2.783 106.097 108.800 0.134 0.000 2.148 93 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 93 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 93 G C -0.092 174.881 174.900 0.120 0.000 0.981 93 G CA 0.424 45.615 45.100 0.152 0.000 0.670 93 G HN 0.817 nan 8.290 nan 0.000 0.528 94 V N 0.631 120.593 119.914 0.080 0.000 2.540 94 V HA 0.556 4.676 4.120 0.000 0.000 0.302 94 V C 0.822 176.817 176.094 -0.166 0.000 1.035 94 V CA -0.969 61.320 62.300 -0.019 0.000 0.873 94 V CB 2.042 33.878 31.823 0.021 0.000 0.992 94 V HN 0.285 nan 8.190 nan 0.000 0.428 95 V N 3.575 123.267 119.914 -0.371 0.000 2.529 95 V HA -0.001 4.119 4.120 0.000 0.000 0.292 95 V C 0.894 176.906 176.094 -0.138 0.000 1.028 95 V CA 0.266 62.269 62.300 -0.496 0.000 1.074 95 V CB 0.546 32.145 31.823 -0.374 0.000 0.958 95 V HN 1.164 nan 8.190 nan 0.000 0.481 96 C N 3.443 122.723 119.300 -0.033 0.000 3.097 96 C HA 0.673 5.133 4.460 0.000 0.000 0.335 96 C C 0.999 176.016 174.990 0.046 0.000 1.283 96 C CA 0.380 59.416 59.018 0.030 0.000 1.778 96 C CB -0.364 27.414 27.740 0.064 0.000 2.365 96 C HN 0.966 nan 8.230 nan 0.000 0.627 97 A N 0.535 123.393 122.820 0.064 0.000 2.547 97 A HA 0.729 5.049 4.320 0.000 0.000 0.297 97 A C -1.446 176.248 177.584 0.184 0.000 1.056 97 A CA -0.403 51.664 52.037 0.051 0.000 0.688 97 A CB 1.035 20.003 19.000 -0.055 0.000 1.282 97 A HN 0.336 nan 8.150 nan 0.000 0.400 98 K N 0.633 121.116 120.400 0.139 0.000 2.482 98 K HA 0.665 4.985 4.320 0.000 0.000 0.251 98 K C -0.350 176.227 176.600 -0.039 0.000 0.936 98 K CA -0.542 55.787 56.287 0.069 0.000 0.791 98 K CB 2.762 35.315 32.500 0.088 0.000 1.213 98 K HN 1.032 nan 8.250 nan 0.000 0.428 99 G N 1.796 110.386 108.800 -0.351 0.000 2.612 99 G HA2 0.594 4.554 3.960 0.000 0.000 0.298 99 G HA3 0.594 4.554 3.960 0.000 0.000 0.298 99 G C -1.301 173.355 174.900 -0.408 0.000 1.336 99 G CA -0.637 44.166 45.100 -0.496 0.000 0.953 99 G HN 0.392 nan 8.290 nan 0.000 0.482 100 R N -0.159 120.225 120.500 -0.193 0.000 2.686 100 R HA 0.706 5.046 4.340 0.000 0.000 0.286 100 R C -0.689 175.578 176.300 -0.055 0.000 0.969 100 R CA -0.629 55.434 56.100 -0.061 0.000 0.898 100 R CB 2.281 32.614 30.300 0.056 0.000 1.183 100 R HN 0.738 nan 8.270 nan 0.000 0.456 101 S N 0.298 116.005 115.700 0.012 0.000 2.549 101 S HA 0.615 5.085 4.470 0.000 0.000 0.280 101 S C -0.808 173.874 174.600 0.137 0.000 1.109 101 S CA -0.817 57.421 58.200 0.063 0.000 0.905 101 S CB 2.119 65.395 63.200 0.126 0.000 1.081 101 S HN 0.199 nan 8.310 nan 0.000 0.477 102 V N 2.650 122.605 119.914 0.069 0.000 2.448 102 V HA 0.528 4.648 4.120 0.000 0.000 0.295 102 V C -1.446 174.659 176.094 0.018 0.000 1.025 102 V CA -0.533 61.826 62.300 0.098 0.000 0.859 102 V CB 0.604 32.456 31.823 0.050 0.000 0.988 102 V HN 0.920 nan 8.190 nan 0.000 0.431 103 Y N 2.719 123.047 120.300 0.047 0.000 2.549 103 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 103 Y C 0.217 176.126 175.900 0.015 0.000 1.053 103 Y CA -0.876 57.240 58.100 0.026 0.000 1.105 103 Y CB 2.307 40.768 38.460 0.001 0.000 1.258 103 Y HN 0.554 nan 8.280 nan 0.000 0.478 104 V N -0.140 119.869 119.914 0.159 0.000 2.667 104 V HA 0.543 4.663 4.120 0.000 0.000 0.308 104 V C -0.519 175.642 176.094 0.112 0.000 1.048 104 V CA -1.247 61.132 62.300 0.132 0.000 0.928 104 V CB 1.686 33.591 31.823 0.137 0.000 1.004 104 V HN 0.786 nan 8.190 nan 0.000 0.444 105 N N 2.321 121.083 118.700 0.104 0.000 2.475 105 N HA 0.337 5.077 4.740 0.000 0.000 0.267 105 N C -1.273 174.317 175.510 0.132 0.000 1.169 105 N CA 0.164 53.279 53.050 0.108 0.000 0.947 105 N CB 0.385 39.000 38.487 0.214 0.000 1.061 105 N HN 0.775 nan 8.380 nan 0.000 0.466 106 F N 3.179 123.071 119.950 -0.096 0.000 2.556 106 F HA 0.402 4.929 4.527 0.000 0.000 0.314 106 F C -0.657 174.983 175.800 -0.267 0.000 1.106 106 F CA -1.051 56.803 58.000 -0.243 0.000 0.911 106 F CB 1.338 40.073 39.000 -0.442 0.000 1.190 106 F HN 0.430 nan 8.300 nan 0.000 0.448 107 N N 5.354 123.627 118.700 -0.712 0.000 2.527 107 N HA 0.153 4.893 4.740 0.000 0.000 0.236 107 N C 0.129 175.367 175.510 -0.454 0.000 0.999 107 N CA -0.166 52.651 53.050 -0.387 0.000 0.935 107 N CB 0.262 38.569 38.487 -0.301 0.000 1.132 107 N HN 0.556 nan 8.380 nan 0.000 0.511 108 F N 0.838 120.860 119.950 0.120 0.000 2.604 108 F HA 0.001 4.528 4.527 0.000 0.000 0.298 108 F C 1.742 177.605 175.800 0.104 0.000 1.131 108 F CA 0.439 58.580 58.000 0.236 0.000 1.457 108 F CB 0.298 39.475 39.000 0.295 0.000 1.095 108 F HN 0.407 nan 8.300 nan 0.000 0.574 109 D N -0.668 119.833 120.400 0.168 0.000 2.162 109 D HA -0.098 4.543 4.640 0.000 0.000 0.203 109 D C 2.244 178.566 176.300 0.037 0.000 0.967 109 D CA 2.055 56.115 54.000 0.100 0.000 0.840 109 D CB -0.445 40.396 40.800 0.069 0.000 0.972 109 D HN 0.334 nan 8.370 nan 0.000 0.482 110 T N -3.452 111.076 114.554 -0.043 0.000 3.022 110 T HA 0.354 4.704 4.350 0.000 0.000 0.250 110 T C 1.604 176.238 174.700 -0.109 0.000 1.060 110 T CA 0.584 62.640 62.100 -0.074 0.000 1.013 110 T CB 0.779 69.582 68.868 -0.108 0.000 0.982 110 T HN 0.179 nan 8.240 nan 0.000 0.508 111 G N 1.847 110.545 108.800 -0.170 0.000 2.176 111 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 111 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 111 G C -0.063 174.623 174.900 -0.357 0.000 1.024 111 G CA -0.018 45.003 45.100 -0.132 0.000 0.755 111 G HN 0.727 nan 8.290 nan 0.000 0.507 112 R N -0.436 119.619 120.500 -0.742 0.000 2.795 112 R HA 0.533 4.873 4.340 0.000 0.000 0.275 112 R C -2.872 172.905 176.300 -0.872 0.000 0.981 112 R CA -2.202 53.566 56.100 -0.553 0.000 0.917 112 R CB 1.998 32.136 30.300 -0.270 0.000 1.202 112 R HN 0.020 nan 8.270 nan 0.000 0.469 113 P HA 0.065 nan 4.420 nan 0.000 0.272 113 P C -1.052 176.157 177.300 -0.153 0.000 1.223 113 P CA -0.018 62.990 63.100 -0.154 0.000 0.784 113 P CB 0.685 32.423 31.700 0.063 0.000 0.923 114 E N 2.029 122.178 120.200 -0.085 0.000 2.340 114 E HA 0.345 4.695 4.350 0.000 0.000 0.273 114 E C -2.593 174.014 176.600 0.013 0.000 0.891 114 E CA -2.514 53.854 56.400 -0.054 0.000 0.757 114 E CB 1.526 31.179 29.700 -0.079 0.000 1.231 114 E HN 0.247 nan 8.360 nan 0.000 0.439 115 P HA -0.031 nan 4.420 nan 0.000 0.264 115 P C -0.451 176.885 177.300 0.060 0.000 1.183 115 P CA 0.480 63.603 63.100 0.038 0.000 0.763 115 P CB 0.321 32.033 31.700 0.020 0.000 0.807 116 I N 5.706 126.330 120.570 0.091 0.000 2.598 116 I HA 0.044 4.214 4.170 0.000 0.000 0.284 116 I C -1.679 174.457 176.117 0.032 0.000 1.140 116 I CA -1.659 59.707 61.300 0.109 0.000 1.420 116 I CB 0.027 38.116 38.000 0.150 0.000 1.387 116 I HN 0.223 nan 8.210 nan 0.000 0.553 117 P HA 0.027 nan 4.420 nan 0.000 0.269 117 P C 0.096 177.369 177.300 -0.045 0.000 1.209 117 P CA -0.156 62.928 63.100 -0.026 0.000 0.776 117 P CB 0.599 32.274 31.700 -0.040 0.000 0.876 118 D N 1.254 121.634 120.400 -0.033 0.000 2.116 118 D HA -0.212 4.428 4.640 0.000 0.000 0.193 118 D C 1.472 177.739 176.300 -0.053 0.000 0.998 118 D CA 1.578 55.557 54.000 -0.035 0.000 0.836 118 D CB -0.491 40.294 40.800 -0.025 0.000 0.951 118 D HN 0.604 nan 8.370 nan 0.000 0.449 119 D N 0.517 120.880 120.400 -0.061 0.000 2.182 119 D HA -0.172 4.469 4.640 0.000 0.000 0.201 119 D C 2.262 178.496 176.300 -0.111 0.000 0.986 119 D CA 0.729 54.685 54.000 -0.073 0.000 0.847 119 D CB -0.391 40.371 40.800 -0.063 0.000 0.942 119 D HN 0.292 nan 8.370 nan 0.000 0.467 120 I N 0.645 121.117 120.570 -0.163 0.000 2.277 120 I HA -0.155 4.015 4.170 0.000 0.000 0.243 120 I C 2.907 178.896 176.117 -0.214 0.000 1.094 120 I CA 0.498 61.628 61.300 -0.284 0.000 1.393 120 I CB -0.224 37.452 38.000 -0.539 0.000 1.078 120 I HN -0.148 nan 8.210 nan 0.000 0.417 121 R N 0.501 120.921 120.500 -0.133 0.000 2.119 121 R HA -0.171 4.169 4.340 0.000 0.000 0.246 121 R C 2.306 178.575 176.300 -0.052 0.000 1.146 121 R CA 1.523 57.585 56.100 -0.064 0.000 0.962 121 R CB -0.826 29.455 30.300 -0.031 0.000 0.863 121 R HN 0.232 nan 8.270 nan 0.000 0.442 122 V N 1.634 121.513 119.914 -0.059 0.000 2.287 122 V HA -0.284 3.836 4.120 0.000 0.000 0.248 122 V C 2.185 178.250 176.094 -0.048 0.000 1.053 122 V CA 1.873 64.144 62.300 -0.049 0.000 1.027 122 V CB -0.388 31.407 31.823 -0.047 0.000 0.646 122 V HN 0.354 nan 8.190 nan 0.000 0.447 123 K N -0.438 119.930 120.400 -0.055 0.000 2.148 123 K HA -0.036 4.284 4.320 0.000 0.000 0.204 123 K C 2.062 178.689 176.600 0.046 0.000 1.050 123 K CA 1.081 57.356 56.287 -0.019 0.000 0.942 123 K CB -0.219 32.255 32.500 -0.043 0.000 0.724 123 K HN 0.366 nan 8.250 nan 0.000 0.446 124 L N 0.577 121.811 121.223 0.017 0.000 2.156 124 L HA -0.094 4.246 4.340 0.000 0.000 0.208 124 L C 2.424 179.325 176.870 0.053 0.000 1.095 124 L CA 0.837 55.730 54.840 0.088 0.000 0.770 124 L CB -0.257 41.834 42.059 0.053 0.000 0.914 124 L HN 0.118 nan 8.230 nan 0.000 0.439 125 R N 0.173 120.664 120.500 -0.015 0.000 2.159 125 R HA -0.151 4.189 4.340 0.000 0.000 0.237 125 R C 1.994 178.218 176.300 -0.127 0.000 1.131 125 R CA 1.100 57.171 56.100 -0.048 0.000 0.982 125 R CB -0.205 30.067 30.300 -0.048 0.000 0.868 125 R HN 0.432 nan 8.270 nan 0.000 0.453 126 E N -0.172 119.888 120.200 -0.234 0.000 2.265 126 E HA -0.157 4.193 4.350 0.000 0.000 0.196 126 E C 0.948 177.169 176.600 -0.632 0.000 0.996 126 E CA 1.143 57.264 56.400 -0.465 0.000 0.832 126 E CB -0.195 29.085 29.700 -0.700 0.000 0.756 126 E HN 0.570 nan 8.360 nan 0.000 0.491 127 H N -0.174 118.778 119.070 -0.197 0.000 2.528 127 H HA 0.259 4.815 4.556 0.000 0.000 0.282 127 H C -0.067 175.091 175.328 -0.283 0.000 1.097 127 H CA -0.269 55.570 56.048 -0.347 0.000 1.121 127 H CB 0.657 30.160 29.762 -0.432 0.000 1.590 127 H HN -0.121 nan 8.280 nan 0.000 0.553 128 V N 1.880 121.736 119.914 -0.096 0.000 2.508 128 V HA -0.050 4.070 4.120 0.000 0.000 0.281 128 V C 0.469 176.558 176.094 -0.008 0.000 1.041 128 V CA -0.310 61.985 62.300 -0.008 0.000 1.016 128 V CB 0.193 32.034 31.823 0.031 0.000 0.984 128 V HN 0.324 nan 8.190 nan 0.000 0.478 129 W N 0.000 121.315 121.300 0.025 0.000 2.388 129 W HA 0.000 4.660 4.660 0.000 0.000 0.303 129 W CA 0.000 57.353 57.345 0.014 0.000 1.226 129 W CB 0.000 29.481 29.460 0.034 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535