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 3gps_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.017 174.990 0.044 0.000 1.270 10 C CA 0.000 59.044 59.018 0.044 0.000 1.963 10 C CB 0.000 27.772 27.740 0.054 0.000 2.134 11 P HA -0.013 nan 4.420 nan 0.000 0.218 11 P C 0.035 177.357 177.300 0.037 0.000 1.149 11 P CA 0.897 64.074 63.100 0.128 0.000 0.817 11 P CB 0.507 32.330 31.700 0.204 0.000 0.785 12 L N -0.632 120.501 121.223 -0.149 0.000 2.441 12 L HA 0.545 4.914 4.340 0.048 0.000 0.270 12 L C -1.020 175.753 176.870 -0.161 0.000 0.973 12 L CA -0.692 54.019 54.840 -0.214 0.000 0.842 12 L CB 1.731 43.491 42.059 -0.498 0.000 1.239 12 L HN -0.221 nan 8.230 nan 0.000 0.406 13 M N 5.265 124.779 119.600 -0.143 0.000 2.465 13 M HA 0.657 5.166 4.480 0.048 0.000 0.316 13 M C -1.793 174.397 176.300 -0.183 0.000 1.121 13 M CA -0.642 54.529 55.300 -0.216 0.000 0.934 13 M CB 2.186 34.623 32.600 -0.272 0.000 1.692 13 M HN 0.365 nan 8.290 nan 0.000 0.444 14 V N 4.301 124.095 119.914 -0.200 0.000 2.540 14 V HA 0.533 4.682 4.120 0.048 0.000 0.302 14 V C -0.632 175.373 176.094 -0.148 0.000 1.035 14 V CA -0.842 61.373 62.300 -0.141 0.000 0.873 14 V CB 1.993 33.750 31.823 -0.109 0.000 0.992 14 V HN 0.844 nan 8.190 nan 0.000 0.428 15 K N 3.593 123.930 120.400 -0.105 0.000 2.376 15 K HA 0.785 5.134 4.320 0.048 0.000 0.257 15 K C -1.752 174.813 176.600 -0.057 0.000 0.939 15 K CA -0.479 55.760 56.287 -0.080 0.000 0.809 15 K CB 2.083 34.545 32.500 -0.062 0.000 1.121 15 K HN 0.492 nan 8.250 nan 0.000 0.425 16 V N 5.464 125.341 119.914 -0.061 0.000 2.444 16 V HA 0.444 4.593 4.120 0.048 0.000 0.294 16 V C -0.801 175.265 176.094 -0.046 0.000 1.022 16 V CA -1.024 61.236 62.300 -0.067 0.000 0.850 16 V CB 1.361 33.109 31.823 -0.125 0.000 0.992 16 V HN 0.629 nan 8.190 nan 0.000 0.426 17 L N 3.245 124.465 121.223 -0.005 0.000 2.329 17 L HA 0.563 4.932 4.340 0.048 0.000 0.279 17 L C -0.145 176.776 176.870 0.085 0.000 1.014 17 L CA -0.251 54.611 54.840 0.036 0.000 0.814 17 L CB 1.776 43.868 42.059 0.056 0.000 1.257 17 L HN 0.656 nan 8.230 nan 0.000 0.424 18 D N 1.994 122.474 120.400 0.133 0.000 2.365 18 D HA 0.297 4.966 4.640 0.048 0.000 0.237 18 D C 0.723 177.187 176.300 0.273 0.000 1.190 18 D CA -0.136 54.038 54.000 0.289 0.000 0.867 18 D CB 1.637 42.637 40.800 0.333 0.000 1.050 18 D HN 0.636 nan 8.370 nan 0.000 0.491 19 A N 3.410 126.399 122.820 0.281 0.000 2.167 19 A HA 0.002 4.351 4.320 0.048 0.000 0.214 19 A C 1.966 179.649 177.584 0.165 0.000 1.151 19 A CA 0.447 52.592 52.037 0.181 0.000 0.735 19 A CB 0.111 19.193 19.000 0.136 0.000 0.802 19 A HN 0.495 nan 8.150 nan 0.000 0.467 20 V N -0.441 119.620 119.914 0.244 0.000 2.379 20 V HA -0.114 4.035 4.120 0.048 0.000 0.243 20 V C 2.425 178.625 176.094 0.177 0.000 1.035 20 V CA 1.854 64.263 62.300 0.181 0.000 1.035 20 V CB -0.619 31.328 31.823 0.207 0.000 0.673 20 V HN 0.513 nan 8.190 nan 0.000 0.457 21 R N 0.020 120.655 120.500 0.224 0.000 2.223 21 R HA 0.287 4.656 4.340 0.048 0.000 0.198 21 R C 1.354 177.723 176.300 0.114 0.000 0.984 21 R CA 0.665 56.857 56.100 0.154 0.000 1.018 21 R CB 0.231 30.624 30.300 0.154 0.000 0.945 21 R HN 0.559 nan 8.270 nan 0.000 0.479 22 G N 1.964 110.838 108.800 0.124 0.000 2.326 22 G HA2 -0.254 3.735 3.960 0.048 0.000 0.286 22 G HA3 -0.254 3.735 3.960 0.048 0.000 0.286 22 G C -0.252 174.697 174.900 0.081 0.000 1.096 22 G CA 0.385 45.540 45.100 0.092 0.000 1.003 22 G HN 0.430 nan 8.290 nan 0.000 0.503 23 S N -1.200 114.557 115.700 0.096 0.000 2.596 23 S HA 0.889 5.388 4.470 0.048 0.000 0.270 23 S C -2.992 171.654 174.600 0.076 0.000 1.155 23 S CA -1.147 57.099 58.200 0.076 0.000 0.827 23 S CB 3.190 66.435 63.200 0.075 0.000 1.130 23 S HN 0.332 nan 8.310 nan 0.000 0.467 24 P HA 0.277 nan 4.420 nan 0.000 0.268 24 P C -0.641 176.687 177.300 0.046 0.000 1.205 24 P CA 0.054 63.176 63.100 0.037 0.000 0.771 24 P CB 0.242 31.957 31.700 0.025 0.000 0.858 25 A N 4.928 127.746 122.820 -0.003 0.000 2.343 25 A HA 0.399 4.749 4.320 0.048 0.000 0.305 25 A C 0.374 177.938 177.584 -0.033 0.000 1.308 25 A CA -0.528 51.477 52.037 -0.055 0.000 0.949 25 A CB -0.732 18.070 19.000 -0.330 0.000 1.148 25 A HN 0.483 nan 8.150 nan 0.000 0.545 26 I N 2.249 122.851 120.570 0.053 0.000 2.392 26 I HA 0.195 4.394 4.170 0.048 0.000 0.295 26 I C 0.772 176.902 176.117 0.022 0.000 0.985 26 I CA -0.446 60.869 61.300 0.025 0.000 1.221 26 I CB 1.292 39.310 38.000 0.029 0.000 1.366 26 I HN 0.846 nan 8.210 nan 0.000 0.467 27 N N 3.458 122.153 118.700 -0.007 0.000 2.735 27 N HA -0.159 4.610 4.740 0.048 0.000 0.248 27 N C -1.162 174.336 175.510 -0.020 0.000 1.083 27 N CA 0.369 53.410 53.050 -0.014 0.000 0.703 27 N CB -0.744 37.739 38.487 -0.006 0.000 1.005 27 N HN 0.299 nan 8.380 nan 0.000 0.550 28 V N 0.383 120.265 119.914 -0.053 0.000 2.481 28 V HA 0.734 4.883 4.120 0.048 0.000 0.286 28 V C 0.944 176.981 176.094 -0.094 0.000 1.042 28 V CA -0.444 61.805 62.300 -0.085 0.000 0.928 28 V CB 1.419 33.118 31.823 -0.207 0.000 0.986 28 V HN 0.439 nan 8.190 nan 0.000 0.462 29 A N 4.958 127.734 122.820 -0.074 0.000 2.409 29 A HA 0.616 4.965 4.320 0.048 0.000 0.262 29 A C -0.447 177.055 177.584 -0.137 0.000 1.113 29 A CA -0.180 51.790 52.037 -0.112 0.000 0.790 29 A CB 0.354 19.343 19.000 -0.018 0.000 1.046 29 A HN 0.708 nan 8.150 nan 0.000 0.496 30 V N 4.194 123.951 119.914 -0.262 0.000 2.483 30 V HA 0.356 4.505 4.120 0.048 0.000 0.297 30 V C -0.954 174.910 176.094 -0.384 0.000 1.027 30 V CA -0.497 61.678 62.300 -0.209 0.000 0.855 30 V CB 1.362 33.093 31.823 -0.154 0.000 0.995 30 V HN 0.975 nan 8.190 nan 0.000 0.424 31 H N 2.282 121.296 119.070 -0.094 0.000 2.505 31 H HA 0.683 5.293 4.556 0.091 0.000 0.338 31 H C -0.534 174.634 175.328 -0.267 0.000 1.057 31 H CA -0.578 55.339 56.048 -0.219 0.000 1.202 31 H CB 1.941 31.564 29.762 -0.232 0.000 1.466 31 H HN 0.458 nan 8.280 nan 0.000 0.499 32 V N 4.526 124.308 119.914 -0.220 0.000 2.472 32 V HA 0.376 4.525 4.120 0.048 0.000 0.290 32 V C -0.473 175.474 176.094 -0.245 0.000 1.037 32 V CA -0.606 61.650 62.300 -0.075 0.000 0.908 32 V CB 0.551 32.453 31.823 0.131 0.000 0.985 32 V HN 0.547 nan 8.190 nan 0.000 0.454 33 F N 2.726 122.747 119.950 0.118 0.000 2.579 33 F HA 0.730 5.272 4.527 0.025 0.000 0.324 33 F C 0.207 176.118 175.800 0.186 0.000 1.058 33 F CA -0.809 57.299 58.000 0.180 0.000 0.944 33 F CB 1.915 40.956 39.000 0.067 0.000 1.245 33 F HN 0.325 nan 8.300 nan 0.000 0.477 34 R N 1.462 122.188 120.500 0.377 0.000 2.711 34 R HA 0.421 4.790 4.340 0.048 0.000 0.284 34 R C -1.064 175.289 176.300 0.088 0.000 0.968 34 R CA -0.993 55.074 56.100 -0.056 0.000 0.924 34 R CB 1.677 31.711 30.300 -0.443 0.000 1.162 34 R HN 0.695 nan 8.270 nan 0.000 0.465 35 K N 2.306 122.595 120.400 -0.185 0.000 2.383 35 K HA 0.167 4.516 4.320 0.048 0.000 0.286 35 K C 0.172 176.592 176.600 -0.301 0.000 1.051 35 K CA 0.326 56.317 56.287 -0.494 0.000 0.974 35 K CB 1.103 33.172 32.500 -0.720 0.000 0.968 35 K HN 0.709 nan 8.250 nan 0.000 0.475 36 A N 4.086 126.763 122.820 -0.239 0.000 2.238 36 A HA 0.301 4.650 4.320 0.048 0.000 0.210 36 A C 1.222 178.724 177.584 -0.137 0.000 1.179 36 A CA 0.733 52.690 52.037 -0.133 0.000 0.827 36 A CB -0.331 18.631 19.000 -0.063 0.000 0.856 36 A HN 1.142 nan 8.150 nan 0.000 0.488 37 A N 0.448 123.157 122.820 -0.185 0.000 3.907 37 A HA -0.254 4.095 4.320 0.048 0.000 0.257 37 A C 1.108 178.624 177.584 -0.113 0.000 0.945 37 A CA 1.616 53.567 52.037 -0.143 0.000 1.394 37 A CB -2.411 16.523 19.000 -0.109 0.000 1.011 37 A HN 0.904 nan 8.150 nan 0.000 0.829 38 D N -0.343 119.995 120.400 -0.103 0.000 2.336 38 D HA 0.287 4.957 4.640 0.048 0.000 0.229 38 D C 0.344 176.563 176.300 -0.134 0.000 1.061 38 D CA 0.984 54.928 54.000 -0.094 0.000 0.875 38 D CB -0.600 40.160 40.800 -0.066 0.000 0.904 38 D HN 0.575 nan 8.370 nan 0.000 0.525 39 D N -0.770 119.516 120.400 -0.190 0.000 3.079 39 D HA -0.170 4.499 4.640 0.048 0.000 0.214 39 D C 0.011 176.091 176.300 -0.367 0.000 1.145 39 D CA 1.551 55.381 54.000 -0.284 0.000 0.958 39 D CB -1.906 38.758 40.800 -0.228 0.000 1.117 39 D HN 0.598 nan 8.370 nan 0.000 0.416 40 T N -3.647 110.742 114.554 -0.276 0.000 2.902 40 T HA 0.482 4.861 4.350 0.048 0.000 0.280 40 T C 0.068 174.594 174.700 -0.291 0.000 0.992 40 T CA -0.740 61.206 62.100 -0.256 0.000 1.015 40 T CB 0.961 69.776 68.868 -0.088 0.000 1.044 40 T HN 0.206 nan 8.240 nan 0.000 0.520 41 W N 1.866 123.111 121.300 -0.092 0.000 2.416 41 W HA 0.362 5.055 4.660 0.055 0.000 0.318 41 W C 0.082 176.670 176.519 0.115 0.000 1.150 41 W CA -0.865 56.440 57.345 -0.067 0.000 1.392 41 W CB 0.282 29.540 29.460 -0.336 0.000 1.311 41 W HN 0.715 nan 8.180 nan 0.000 0.436 42 E N 4.762 125.202 120.200 0.400 0.000 2.259 42 E HA 0.227 4.606 4.350 0.048 0.000 0.281 42 E C -2.346 174.542 176.600 0.481 0.000 1.037 42 E CA -2.256 54.358 56.400 0.356 0.000 0.854 42 E CB 0.197 30.025 29.700 0.213 0.000 1.051 42 E HN 0.070 nan 8.360 nan 0.000 0.409 43 P HA -0.123 nan 4.420 nan 0.000 0.262 43 P C -1.046 176.322 177.300 0.112 0.000 1.182 43 P CA 0.441 63.575 63.100 0.056 0.000 0.761 43 P CB 0.223 31.945 31.700 0.037 0.000 0.795 44 F N 3.713 123.595 119.950 -0.113 0.000 2.531 44 F HA 0.586 5.139 4.527 0.043 0.000 0.273 44 F C 0.063 175.835 175.800 -0.046 0.000 0.960 44 F CA 0.531 58.531 58.000 0.001 0.000 1.207 44 F CB 0.370 39.447 39.000 0.128 0.000 1.012 44 F HN 0.360 nan 8.300 nan 0.000 0.738 45 A N -0.209 122.516 122.820 -0.157 0.000 2.608 45 A HA 0.682 5.031 4.320 0.048 0.000 0.292 45 A C -1.135 176.341 177.584 -0.180 0.000 1.066 45 A CA 0.090 51.992 52.037 -0.225 0.000 0.676 45 A CB 0.769 19.630 19.000 -0.231 0.000 1.277 45 A HN 0.570 nan 8.150 nan 0.000 0.413 46 S N -0.598 114.989 115.700 -0.189 0.000 2.565 46 S HA 0.958 5.457 4.470 0.048 0.000 0.269 46 S C -0.298 174.172 174.600 -0.217 0.000 1.153 46 S CA 0.049 58.101 58.200 -0.247 0.000 0.835 46 S CB 1.235 64.269 63.200 -0.278 0.000 1.122 46 S HN 2.666 nan 8.310 nan 0.000 0.462 47 G N 0.621 109.266 108.800 -0.258 0.000 2.441 47 G HA2 0.564 4.553 3.960 0.048 0.000 0.294 47 G HA3 0.564 4.553 3.960 0.048 0.000 0.294 47 G C -2.303 172.489 174.900 -0.180 0.000 1.393 47 G CA -0.910 44.083 45.100 -0.178 0.000 0.796 47 G HN 0.708 nan 8.290 nan 0.000 0.494 48 K N 0.516 120.845 120.400 -0.119 0.000 2.316 48 K HA 0.587 4.936 4.320 0.048 0.000 0.251 48 K C 0.095 176.651 176.600 -0.074 0.000 0.934 48 K CA -0.629 55.599 56.287 -0.098 0.000 0.802 48 K CB 2.072 34.530 32.500 -0.070 0.000 1.171 48 K HN 0.801 nan 8.250 nan 0.000 0.426 49 T N -0.940 113.569 114.554 -0.074 0.000 2.900 49 T HA 0.083 4.462 4.350 0.048 0.000 0.307 49 T C 0.825 175.509 174.700 -0.027 0.000 1.065 49 T CA -0.664 61.403 62.100 -0.055 0.000 1.105 49 T CB 0.873 69.699 68.868 -0.070 0.000 0.979 49 T HN 0.577 nan 8.240 nan 0.000 0.544 50 S N 1.390 117.089 115.700 -0.002 0.000 2.641 50 S HA 0.206 4.705 4.470 0.048 0.000 0.261 50 S C 1.058 175.662 174.600 0.006 0.000 1.257 50 S CA -0.697 57.509 58.200 0.010 0.000 0.983 50 S CB 0.281 63.502 63.200 0.036 0.000 0.990 50 S HN 0.796 nan 8.310 nan 0.000 0.572 51 E N 0.415 120.619 120.200 0.007 0.000 2.333 51 E HA -0.098 4.281 4.350 0.048 0.000 0.198 51 E C 1.590 178.198 176.600 0.014 0.000 1.007 51 E CA 1.183 57.587 56.400 0.008 0.000 0.845 51 E CB -0.182 29.520 29.700 0.004 0.000 0.766 51 E HN 0.758 nan 8.360 nan 0.000 0.507 52 S N -1.191 114.521 115.700 0.020 0.000 2.605 52 S HA 0.221 4.720 4.470 0.048 0.000 0.217 52 S C 1.470 176.083 174.600 0.021 0.000 0.958 52 S CA 0.162 58.377 58.200 0.026 0.000 0.919 52 S CB 0.609 63.832 63.200 0.038 0.000 0.780 52 S HN 0.311 nan 8.310 nan 0.000 0.507 53 G N 0.779 109.584 108.800 0.009 0.000 2.155 53 G HA2 -0.245 3.744 3.960 0.048 0.000 0.257 53 G HA3 -0.245 3.744 3.960 0.048 0.000 0.257 53 G C -0.273 174.611 174.900 -0.027 0.000 0.983 53 G CA 0.319 45.410 45.100 -0.015 0.000 0.676 53 G HN 0.631 nan 8.290 nan 0.000 0.528 54 E N -0.897 119.303 120.200 0.000 0.000 2.222 54 E HA 0.667 5.046 4.350 0.048 0.000 0.272 54 E C -0.721 175.853 176.600 -0.043 0.000 0.982 54 E CA -1.003 55.376 56.400 -0.035 0.000 0.842 54 E CB 2.132 31.878 29.700 0.078 0.000 1.144 54 E HN 0.241 nan 8.360 nan 0.000 0.397 55 L N 3.063 124.174 121.223 -0.187 0.000 2.415 55 L HA 0.274 4.643 4.340 0.048 0.000 0.268 55 L C -1.250 175.477 176.870 -0.238 0.000 0.984 55 L CA -0.255 54.506 54.840 -0.131 0.000 0.853 55 L CB 0.724 42.711 42.059 -0.120 0.000 1.215 55 L HN 0.545 nan 8.230 nan 0.000 0.419 56 H N 3.151 122.185 119.070 -0.060 0.000 2.595 56 H HA 0.583 5.169 4.556 0.049 0.000 0.346 56 H C 0.752 176.040 175.328 -0.066 0.000 1.181 56 H CA -0.178 55.836 56.048 -0.057 0.000 1.242 56 H CB 1.928 31.663 29.762 -0.045 0.000 1.652 56 H HN 0.807 nan 8.280 nan 0.000 0.548 57 G N 0.796 109.632 108.800 0.060 0.000 2.143 57 G HA2 -0.271 3.718 3.960 0.048 0.000 0.249 57 G HA3 -0.271 3.718 3.960 0.048 0.000 0.249 57 G C 1.082 175.950 174.900 -0.054 0.000 0.981 57 G CA 0.492 45.593 45.100 0.001 0.000 0.665 57 G HN 0.547 nan 8.290 nan 0.000 0.528 58 L N -0.821 120.352 121.223 -0.083 0.000 2.046 58 L HA 0.146 4.515 4.340 0.048 0.000 0.208 58 L C 1.767 178.543 176.870 -0.157 0.000 1.077 58 L CA 2.161 56.927 54.840 -0.124 0.000 0.747 58 L CB -0.118 41.862 42.059 -0.131 0.000 0.896 58 L HN 0.493 nan 8.230 nan 0.000 0.432 59 T N -2.428 112.042 114.554 -0.140 0.000 2.671 59 T HA 0.417 4.796 4.350 0.048 0.000 0.300 59 T C -1.004 173.666 174.700 -0.051 0.000 1.238 59 T CA -0.271 61.747 62.100 -0.136 0.000 1.020 59 T CB 1.682 70.480 68.868 -0.117 0.000 1.503 59 T HN 0.138 nan 8.240 nan 0.000 0.497 60 T N -0.810 113.752 114.554 0.015 0.000 2.908 60 T HA 0.490 4.869 4.350 0.048 0.000 0.290 60 T C 0.943 175.735 174.700 0.154 0.000 1.034 60 T CA -0.631 61.507 62.100 0.063 0.000 1.010 60 T CB 1.752 70.648 68.868 0.047 0.000 1.068 60 T HN 0.735 nan 8.240 nan 0.000 0.481 61 E N 0.425 120.713 120.200 0.146 0.000 2.171 61 E HA -0.271 4.108 4.350 0.048 0.000 0.197 61 E C 1.666 178.375 176.600 0.182 0.000 0.997 61 E CA 1.671 58.185 56.400 0.189 0.000 0.810 61 E CB 0.051 29.831 29.700 0.133 0.000 0.738 61 E HN 0.847 nan 8.360 nan 0.000 0.467 62 E N 0.321 120.605 120.200 0.139 0.000 2.285 62 E HA -0.146 4.233 4.350 0.048 0.000 0.194 62 E C 1.459 178.159 176.600 0.168 0.000 0.997 62 E CA 1.204 57.682 56.400 0.129 0.000 0.845 62 E CB 0.167 29.919 29.700 0.086 0.000 0.782 62 E HN 0.362 nan 8.360 nan 0.000 0.491 63 E N -0.555 119.775 120.200 0.217 0.000 2.250 63 E HA -0.037 4.342 4.350 0.048 0.000 0.192 63 E C 0.084 177.014 176.600 0.550 0.000 0.986 63 E CA -0.118 56.459 56.400 0.295 0.000 0.849 63 E CB 0.012 29.820 29.700 0.180 0.000 0.797 63 E HN 0.170 nan 8.360 nan 0.000 0.482 64 F N 3.485 123.637 119.950 0.337 0.000 2.651 64 F HA 0.067 4.623 4.527 0.048 0.000 0.369 64 F C 0.316 176.208 175.800 0.153 0.000 1.187 64 F CA -1.335 56.820 58.000 0.258 0.000 1.335 64 F CB -0.738 38.350 39.000 0.147 0.000 1.707 64 F HN -0.295 nan 8.300 nan 0.000 0.637 65 V N -0.310 119.698 119.914 0.157 0.000 3.214 65 V HA 0.333 4.482 4.120 0.048 0.000 0.306 65 V C 0.487 176.539 176.094 -0.071 0.000 1.078 65 V CA -1.243 61.068 62.300 0.018 0.000 1.077 65 V CB 0.543 32.410 31.823 0.074 0.000 1.121 65 V HN 0.357 nan 8.190 nan 0.000 0.468 66 E N 0.926 121.084 120.200 -0.072 0.000 2.481 66 E HA 0.451 4.830 4.350 0.048 0.000 0.263 66 E C 0.378 176.951 176.600 -0.045 0.000 0.992 66 E CA 1.008 57.370 56.400 -0.062 0.000 0.938 66 E CB 0.408 30.084 29.700 -0.040 0.000 0.933 66 E HN 1.178 nan 8.360 nan 0.000 0.453 67 G N 1.658 110.431 108.800 -0.045 0.000 2.323 67 G HA2 0.275 4.264 3.960 0.048 0.000 0.291 67 G HA3 0.275 4.264 3.960 0.048 0.000 0.291 67 G C -1.469 173.277 174.900 -0.257 0.000 1.278 67 G CA -1.045 43.926 45.100 -0.214 0.000 0.860 67 G HN 0.388 nan 8.290 nan 0.000 0.504 68 I N 0.798 121.117 120.570 -0.417 0.000 2.362 68 I HA 0.476 4.675 4.170 0.048 0.000 0.289 68 I C -1.110 174.747 176.117 -0.433 0.000 0.994 68 I CA -0.628 60.501 61.300 -0.284 0.000 1.158 68 I CB 1.461 39.369 38.000 -0.154 0.000 1.315 68 I HN 0.390 nan 8.210 nan 0.000 0.451 69 Y N 5.022 125.102 120.300 -0.365 0.000 2.429 69 Y HA 0.468 5.045 4.550 0.045 0.000 0.342 69 Y C -0.036 175.664 175.900 -0.333 0.000 1.004 69 Y CA -0.796 57.062 58.100 -0.404 0.000 1.075 69 Y CB 1.968 39.875 38.460 -0.921 0.000 1.214 69 Y HN 0.389 nan 8.280 nan 0.000 0.455 70 K N 2.424 122.728 120.400 -0.159 0.000 2.323 70 K HA 0.690 5.039 4.320 0.048 0.000 0.259 70 K C -1.872 174.704 176.600 -0.039 0.000 0.947 70 K CA -0.606 55.478 56.287 -0.338 0.000 0.819 70 K CB 1.208 32.977 32.500 -1.219 0.000 1.109 70 K HN 0.532 nan 8.250 nan 0.000 0.429 71 V N 4.203 124.138 119.914 0.036 0.000 2.350 71 V HA 0.250 4.399 4.120 0.048 0.000 0.276 71 V C -0.352 175.747 176.094 0.007 0.000 1.028 71 V CA -0.602 61.741 62.300 0.071 0.000 0.860 71 V CB 1.181 33.074 31.823 0.116 0.000 0.990 71 V HN 0.815 nan 8.190 nan 0.000 0.453 72 E N 5.343 125.563 120.200 0.033 0.000 2.129 72 E HA 0.529 4.908 4.350 0.048 0.000 0.268 72 E C -1.274 175.350 176.600 0.040 0.000 0.900 72 E CA -0.599 55.797 56.400 -0.005 0.000 0.755 72 E CB 1.336 31.028 29.700 -0.013 0.000 1.117 72 E HN 0.649 nan 8.360 nan 0.000 0.410 73 I N 3.687 124.265 120.570 0.012 0.000 2.339 73 I HA 0.191 4.390 4.170 0.048 0.000 0.290 73 I C -0.313 175.831 176.117 0.045 0.000 0.994 73 I CA -0.903 60.390 61.300 -0.012 0.000 1.191 73 I CB 1.379 39.327 38.000 -0.087 0.000 1.343 73 I HN 0.368 nan 8.210 nan 0.000 0.458 74 D N 4.324 124.760 120.400 0.060 0.000 2.383 74 D HA 0.169 4.838 4.640 0.048 0.000 0.252 74 D C 0.880 177.162 176.300 -0.029 0.000 1.166 74 D CA 0.339 54.388 54.000 0.082 0.000 0.879 74 D CB 1.170 42.029 40.800 0.099 0.000 1.164 74 D HN 0.679 nan 8.370 nan 0.000 0.462 75 T N -1.284 113.251 114.554 -0.033 0.000 3.275 75 T HA 0.118 4.497 4.350 0.048 0.000 0.298 75 T C 1.298 176.013 174.700 0.026 0.000 0.988 75 T CA -0.544 61.546 62.100 -0.016 0.000 0.936 75 T CB 0.239 69.152 68.868 0.075 0.000 1.159 75 T HN 0.189 nan 8.240 nan 0.000 0.519 76 K N 1.934 122.309 120.400 -0.042 0.000 2.074 76 K HA -0.022 4.327 4.320 0.048 0.000 0.209 76 K C 1.409 178.019 176.600 0.016 0.000 1.048 76 K CA 1.659 57.915 56.287 -0.052 0.000 0.926 76 K CB -0.050 32.397 32.500 -0.087 0.000 0.713 76 K HN 0.293 nan 8.250 nan 0.000 0.444 77 S N -1.058 114.657 115.700 0.026 0.000 2.730 77 S HA 0.084 4.583 4.470 0.048 0.000 0.244 77 S C 0.459 175.057 174.600 -0.003 0.000 1.022 77 S CA -0.618 57.595 58.200 0.023 0.000 1.014 77 S CB 0.150 63.349 63.200 -0.002 0.000 0.963 77 S HN 0.346 nan 8.310 nan 0.000 0.540 78 Y N 1.121 121.328 120.300 -0.156 0.000 2.352 78 Y HA 0.019 4.594 4.550 0.043 0.000 0.292 78 Y C 0.719 176.366 175.900 -0.421 0.000 1.136 78 Y CA 1.371 59.244 58.100 -0.378 0.000 1.227 78 Y CB 0.178 38.244 38.460 -0.657 0.000 0.991 78 Y HN 0.391 nan 8.280 nan 0.000 0.545 79 W N 0.651 121.964 121.300 0.022 0.000 2.390 79 W HA 0.205 4.890 4.660 0.042 0.000 0.397 79 W C 1.019 177.522 176.519 -0.027 0.000 0.839 79 W CA -0.621 56.703 57.345 -0.035 0.000 2.576 79 W CB 0.200 29.694 29.460 0.057 0.000 1.346 79 W HN -0.049 nan 8.180 nan 0.000 0.708 80 K N 0.984 121.440 120.400 0.093 0.000 2.063 80 K HA -0.140 4.209 4.320 0.048 0.000 0.208 80 K C 2.007 178.634 176.600 0.046 0.000 1.048 80 K CA 1.387 57.710 56.287 0.060 0.000 0.928 80 K CB -0.360 32.147 32.500 0.011 0.000 0.713 80 K HN 0.138 nan 8.250 nan 0.000 0.442 81 A N 0.913 123.739 122.820 0.009 0.000 2.119 81 A HA -0.042 4.307 4.320 0.048 0.000 0.217 81 A C 1.948 179.556 177.584 0.040 0.000 1.153 81 A CA 0.641 52.680 52.037 0.002 0.000 0.692 81 A CB -0.172 18.803 19.000 -0.042 0.000 0.799 81 A HN 0.118 nan 8.150 nan 0.000 0.458 82 L N -1.342 119.937 121.223 0.093 0.000 2.418 82 L HA 0.094 4.463 4.340 0.048 0.000 0.218 82 L C 1.673 178.597 176.870 0.090 0.000 1.125 82 L CA 1.609 56.519 54.840 0.118 0.000 0.835 82 L CB -0.951 41.236 42.059 0.213 0.000 0.953 82 L HN 0.639 nan 8.230 nan 0.000 0.454 83 G N 1.062 109.914 108.800 0.086 0.000 2.147 83 G HA2 -0.280 3.709 3.960 0.048 0.000 0.244 83 G HA3 -0.280 3.709 3.960 0.048 0.000 0.244 83 G C 0.181 175.129 174.900 0.081 0.000 1.005 83 G CA 0.248 45.390 45.100 0.069 0.000 0.713 83 G HN 0.354 nan 8.290 nan 0.000 0.515 84 I N 1.415 122.054 120.570 0.115 0.000 2.465 84 I HA 0.455 4.654 4.170 0.048 0.000 0.291 84 I C 0.523 176.729 176.117 0.148 0.000 1.014 84 I CA -0.717 60.659 61.300 0.126 0.000 1.093 84 I CB 2.167 40.232 38.000 0.107 0.000 1.267 84 I HN 0.264 nan 8.210 nan 0.000 0.431 85 S N 7.213 122.996 115.700 0.139 0.000 2.475 85 S HA 0.568 5.067 4.470 0.048 0.000 0.281 85 S C -2.292 172.341 174.600 0.055 0.000 1.198 85 S CA -1.211 57.053 58.200 0.108 0.000 1.063 85 S CB 1.013 64.265 63.200 0.086 0.000 0.972 85 S HN 0.354 nan 8.310 nan 0.000 0.486 86 P HA 0.164 nan 4.420 nan 0.000 0.275 86 P C 1.280 178.306 177.300 -0.457 0.000 1.266 86 P CA -0.787 62.139 63.100 -0.290 0.000 0.793 86 P CB 0.512 32.186 31.700 -0.043 0.000 1.074 87 M N -1.635 117.495 119.600 -0.783 0.000 2.267 87 M HA -0.063 4.446 4.480 0.048 0.000 0.263 87 M C 0.270 176.557 176.300 -0.021 0.000 1.063 87 M CA 1.762 56.810 55.300 -0.420 0.000 1.090 87 M CB -0.758 31.669 32.600 -0.289 0.000 1.392 87 M HN 0.363 nan 8.290 nan 0.000 0.422 88 H N 0.327 119.315 119.070 -0.136 0.000 3.094 88 H HA 0.173 4.773 4.556 0.073 0.000 0.346 88 H C -0.044 175.223 175.328 -0.101 0.000 1.238 88 H CA -0.571 55.430 56.048 -0.079 0.000 1.209 88 H CB 1.187 30.935 29.762 -0.024 0.000 1.911 88 H HN 0.186 nan 8.280 nan 0.000 0.540 89 E N 1.872 121.620 120.200 -0.754 0.000 2.409 89 E HA -0.066 4.313 4.350 0.048 0.000 0.198 89 E C -0.453 175.700 176.600 -0.744 0.000 1.024 89 E CA 0.927 56.918 56.400 -0.681 0.000 0.861 89 E CB 0.187 29.476 29.700 -0.686 0.000 0.788 89 E HN 0.640 nan 8.360 nan 0.000 0.521 90 H N -0.318 118.470 119.070 -0.470 0.000 2.834 90 H HA 0.685 5.212 4.556 -0.047 0.000 0.369 90 H C -0.942 174.377 175.328 -0.015 0.000 1.174 90 H CA -0.664 55.304 56.048 -0.133 0.000 1.165 90 H CB 1.785 31.520 29.762 -0.046 0.000 1.820 90 H HN 0.164 nan 8.280 nan 0.000 0.558 91 A N 1.374 124.223 122.820 0.049 0.000 2.303 91 A HA 0.367 4.716 4.320 0.048 0.000 0.320 91 A C -0.559 176.924 177.584 -0.167 0.000 1.192 91 A CA -0.654 51.264 52.037 -0.199 0.000 0.821 91 A CB 0.755 19.536 19.000 -0.364 0.000 1.188 91 A HN 0.677 nan 8.150 nan 0.000 0.492 92 E N 2.828 122.911 120.200 -0.194 0.000 2.158 92 E HA 0.547 4.926 4.350 0.048 0.000 0.271 92 E C -1.854 174.729 176.600 -0.029 0.000 0.911 92 E CA -0.387 55.965 56.400 -0.081 0.000 0.767 92 E CB 1.662 31.352 29.700 -0.017 0.000 1.120 92 E HN 0.321 nan 8.360 nan 0.000 0.405 93 V N 4.247 124.173 119.914 0.020 0.000 2.483 93 V HA 0.337 4.486 4.120 0.048 0.000 0.297 93 V C -0.227 175.959 176.094 0.154 0.000 1.027 93 V CA -0.911 61.468 62.300 0.133 0.000 0.855 93 V CB 1.757 33.674 31.823 0.158 0.000 0.995 93 V HN 0.528 nan 8.190 nan 0.000 0.424 94 V N 5.943 125.961 119.914 0.173 0.000 2.483 94 V HA 0.679 4.828 4.120 0.048 0.000 0.295 94 V C -0.484 175.786 176.094 0.293 0.000 1.035 94 V CA -0.499 61.903 62.300 0.169 0.000 0.896 94 V CB 1.369 33.285 31.823 0.156 0.000 0.986 94 V HN 0.824 nan 8.190 nan 0.000 0.447 95 F N 1.009 121.053 119.950 0.156 0.000 2.588 95 F HA 0.757 5.311 4.527 0.047 0.000 0.310 95 F C -0.263 175.632 175.800 0.159 0.000 1.082 95 F CA -0.769 57.322 58.000 0.151 0.000 0.929 95 F CB 1.499 40.589 39.000 0.149 0.000 1.254 95 F HN 0.284 nan 8.300 nan 0.000 0.455 96 T N 2.949 117.645 114.554 0.238 0.000 2.743 96 T HA 0.666 5.045 4.350 0.048 0.000 0.293 96 T C 0.075 174.920 174.700 0.242 0.000 0.945 96 T CA -0.176 62.005 62.100 0.135 0.000 1.030 96 T CB 0.913 69.847 68.868 0.110 0.000 0.912 96 T HN 0.909 nan 8.240 nan 0.000 0.483 97 A N 3.526 126.415 122.820 0.115 0.000 2.295 97 A HA 0.604 4.953 4.320 0.048 0.000 0.318 97 A C 0.810 178.418 177.584 0.040 0.000 1.134 97 A CA -0.761 51.296 52.037 0.032 0.000 0.827 97 A CB 0.089 18.907 19.000 -0.303 0.000 1.136 97 A HN 0.815 nan 8.150 nan 0.000 0.493 98 N N 0.436 119.197 118.700 0.101 0.000 2.696 98 N HA -0.191 4.578 4.740 0.048 0.000 0.249 98 N C 0.371 175.904 175.510 0.039 0.000 1.090 98 N CA 1.367 54.444 53.050 0.044 0.000 0.716 98 N CB -0.795 37.640 38.487 -0.086 0.000 1.020 98 N HN 0.838 nan 8.380 nan 0.000 0.548 99 D N -1.587 118.860 120.400 0.079 0.000 2.309 99 D HA -0.058 4.611 4.640 0.048 0.000 0.212 99 D C 0.004 176.328 176.300 0.041 0.000 0.968 99 D CA 0.964 54.995 54.000 0.053 0.000 0.882 99 D CB -0.117 40.719 40.800 0.060 0.000 0.918 99 D HN 0.221 nan 8.370 nan 0.000 0.503 100 S N -0.267 115.462 115.700 0.048 0.000 2.472 100 S HA 0.602 5.101 4.470 0.048 0.000 0.191 100 S C 0.235 174.853 174.600 0.030 0.000 1.244 100 S CA -0.462 57.757 58.200 0.033 0.000 1.227 100 S CB 0.951 64.169 63.200 0.031 0.000 1.381 100 S HN 0.712 nan 8.310 nan 0.000 0.394 101 G N 2.858 111.674 108.800 0.027 0.000 2.712 101 G HA2 -0.082 3.907 3.960 0.048 0.000 0.683 101 G HA3 -0.082 3.907 3.960 0.048 0.000 0.683 101 G C -3.513 171.408 174.900 0.034 0.000 1.320 101 G CA -1.218 43.897 45.100 0.025 0.000 0.847 101 G HN 0.276 nan 8.290 nan 0.000 0.553 102 P HA 0.635 nan 4.420 nan 0.000 0.282 102 P C -0.521 176.824 177.300 0.075 0.000 1.249 102 P CA -0.197 62.934 63.100 0.053 0.000 0.806 102 P CB 1.225 32.958 31.700 0.055 0.000 0.984 103 R N 1.680 122.265 120.500 0.141 0.000 2.663 103 R HA 0.408 4.777 4.340 0.048 0.000 0.267 103 R C -0.284 176.117 176.300 0.168 0.000 1.038 103 R CA -0.884 55.261 56.100 0.075 0.000 0.886 103 R CB 1.433 31.709 30.300 -0.040 0.000 1.249 103 R HN 0.429 nan 8.270 nan 0.000 0.463 104 R N 1.602 122.124 120.500 0.037 0.000 2.297 104 R HA 0.384 4.753 4.340 0.048 0.000 0.308 104 R C -0.535 175.714 176.300 -0.084 0.000 1.029 104 R CA -0.326 55.824 56.100 0.084 0.000 0.929 104 R CB 0.277 30.594 30.300 0.028 0.000 1.046 104 R HN 0.517 nan 8.270 nan 0.000 0.461 105 Y N 0.095 120.399 120.300 0.008 0.000 2.352 105 Y HA 0.297 4.877 4.550 0.050 0.000 0.339 105 Y C 0.369 176.175 175.900 -0.156 0.000 0.992 105 Y CA -0.410 57.621 58.100 -0.114 0.000 1.100 105 Y CB 2.310 40.640 38.460 -0.217 0.000 1.192 105 Y HN 0.353 nan 8.280 nan 0.000 0.458 106 T N 5.343 119.850 114.554 -0.078 0.000 2.809 106 T HA 0.449 4.828 4.350 0.048 0.000 0.284 106 T C -0.594 174.045 174.700 -0.102 0.000 0.992 106 T CA -0.567 61.480 62.100 -0.089 0.000 0.957 106 T CB 0.434 69.253 68.868 -0.081 0.000 0.942 106 T HN 0.258 nan 8.240 nan 0.000 0.439 107 I N 3.375 123.880 120.570 -0.109 0.000 2.307 107 I HA 0.493 4.692 4.170 0.048 0.000 0.289 107 I C 0.479 176.565 176.117 -0.051 0.000 1.021 107 I CA -0.977 60.272 61.300 -0.084 0.000 1.224 107 I CB 0.408 38.361 38.000 -0.077 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.972 128.777 122.820 -0.026 0.000 2.260 108 A HA 0.823 5.172 4.320 0.048 0.000 0.314 108 A C -0.016 177.584 177.584 0.026 0.000 1.257 108 A CA -0.497 51.535 52.037 -0.008 0.000 0.871 108 A CB 0.794 19.791 19.000 -0.005 0.000 1.166 108 A HN 0.796 nan 8.150 nan 0.000 0.522 109 A N 3.962 126.797 122.820 0.024 0.000 2.310 109 A HA 0.655 5.004 4.320 0.048 0.000 0.304 109 A C -0.270 177.355 177.584 0.068 0.000 1.231 109 A CA -0.387 51.686 52.037 0.059 0.000 0.799 109 A CB 0.326 19.334 19.000 0.014 0.000 1.162 109 A HN 0.806 nan 8.150 nan 0.000 0.486 110 M N 3.963 123.631 119.600 0.113 0.000 2.077 110 M HA 0.358 4.867 4.480 0.048 0.000 0.348 110 M C -1.053 175.355 176.300 0.180 0.000 1.252 110 M CA 0.262 55.635 55.300 0.122 0.000 1.096 110 M CB 0.415 33.076 32.600 0.101 0.000 1.568 110 M HN 0.515 nan 8.290 nan 0.000 0.456 111 L N 2.039 123.387 121.223 0.208 0.000 2.329 111 L HA 0.637 5.006 4.340 0.048 0.000 0.279 111 L C -0.099 176.962 176.870 0.319 0.000 1.014 111 L CA -0.456 54.562 54.840 0.297 0.000 0.814 111 L CB 2.055 44.316 42.059 0.337 0.000 1.257 111 L HN 0.624 nan 8.230 nan 0.000 0.424 112 S N 1.784 117.538 115.700 0.090 0.000 2.671 112 S HA 0.479 4.978 4.470 0.048 0.000 0.299 112 S C -2.085 172.171 174.600 -0.574 0.000 1.116 112 S CA -1.030 56.988 58.200 -0.304 0.000 0.912 112 S CB 2.315 65.434 63.200 -0.135 0.000 1.130 112 S HN 0.358 nan 8.310 nan 0.000 0.501 113 P HA 0.013 nan 4.420 nan 0.000 0.218 113 P C -0.048 176.987 177.300 -0.441 0.000 1.149 113 P CA 1.283 64.001 63.100 -0.636 0.000 0.817 113 P CB 0.067 31.482 31.700 -0.475 0.000 0.785 114 Y N -1.949 118.276 120.300 -0.124 0.000 2.706 114 Y HA 0.462 5.046 4.550 0.057 0.000 0.255 114 Y C 0.654 176.556 175.900 0.003 0.000 1.163 114 Y CA -0.097 57.987 58.100 -0.027 0.000 1.174 114 Y CB 0.756 39.190 38.460 -0.045 0.000 1.200 114 Y HN -0.187 nan 8.280 nan 0.000 0.544 115 S N -0.173 115.588 115.700 0.101 0.000 2.588 115 S HA 0.702 5.201 4.470 0.048 0.000 0.269 115 S C -2.015 172.718 174.600 0.221 0.000 1.157 115 S CA -0.514 57.738 58.200 0.087 0.000 0.824 115 S CB 1.157 64.380 63.200 0.040 0.000 1.126 115 S HN 0.213 nan 8.310 nan 0.000 0.464 116 Y N -1.217 119.103 120.300 0.032 0.000 2.662 116 Y HA 0.736 5.320 4.550 0.056 0.000 0.334 116 Y C -1.276 174.649 175.900 0.041 0.000 1.185 116 Y CA -0.904 57.222 58.100 0.044 0.000 1.074 116 Y CB 0.756 39.252 38.460 0.061 0.000 1.330 116 Y HN 0.377 nan 8.280 nan 0.000 0.458 117 S N 1.782 117.590 115.700 0.180 0.000 2.552 117 S HA 0.710 5.209 4.470 0.048 0.000 0.314 117 S C -0.773 173.940 174.600 0.189 0.000 1.099 117 S CA -0.501 57.753 58.200 0.090 0.000 1.070 117 S CB 1.295 64.527 63.200 0.054 0.000 0.998 117 S HN 0.868 nan 8.310 nan 0.000 0.474 118 T N 0.255 114.921 114.554 0.186 0.000 2.887 118 T HA 0.821 5.200 4.350 0.048 0.000 0.288 118 T C -0.583 174.181 174.700 0.106 0.000 1.021 118 T CA -0.743 61.468 62.100 0.185 0.000 1.000 118 T CB 1.732 70.760 68.868 0.267 0.000 1.034 118 T HN 0.354 nan 8.240 nan 0.000 0.467 119 T N 1.307 115.905 114.554 0.073 0.000 2.933 119 T HA 0.728 5.107 4.350 0.048 0.000 0.305 119 T C -0.797 173.911 174.700 0.014 0.000 1.092 119 T CA -0.795 61.329 62.100 0.040 0.000 1.008 119 T CB 1.599 70.482 68.868 0.025 0.000 1.102 119 T HN 1.080 nan 8.240 nan 0.000 0.469 120 A N 2.398 125.219 122.820 0.002 0.000 2.287 120 A HA 0.738 5.087 4.320 0.048 0.000 0.317 120 A C -0.433 177.111 177.584 -0.067 0.000 1.220 120 A CA -0.603 51.407 52.037 -0.045 0.000 0.835 120 A CB 0.572 19.558 19.000 -0.023 0.000 1.180 120 A HN 0.684 nan 8.150 nan 0.000 0.500 121 V N 3.645 123.498 119.914 -0.102 0.000 2.347 121 V HA 0.403 4.552 4.120 0.048 0.000 0.280 121 V C -0.334 175.629 176.094 -0.219 0.000 1.021 121 V CA -0.402 61.827 62.300 -0.119 0.000 0.847 121 V CB 1.236 33.008 31.823 -0.085 0.000 0.990 121 V HN 0.598 nan 8.190 nan 0.000 0.444 122 V N 4.603 124.361 119.914 -0.261 0.000 2.407 122 V HA 0.580 4.729 4.120 0.048 0.000 0.291 122 V C 0.240 176.175 176.094 -0.265 0.000 1.018 122 V CA -0.395 61.639 62.300 -0.443 0.000 0.842 122 V CB 1.831 33.340 31.823 -0.525 0.000 0.996 122 V HN 0.992 nan 8.190 nan 0.000 0.426 123 T N 0.146 114.563 114.554 -0.228 0.000 2.885 123 T HA 0.428 4.807 4.350 0.048 0.000 0.285 123 T C 0.482 175.127 174.700 -0.092 0.000 1.019 123 T CA -0.652 61.375 62.100 -0.122 0.000 1.010 123 T CB 2.434 71.254 68.868 -0.081 0.000 1.022 123 T HN 0.340 nan 8.240 nan 0.000 0.466 124 N N 1.359 120.026 118.700 -0.056 0.000 2.244 124 N HA 0.195 4.964 4.740 0.048 0.000 0.189 124 N C -1.282 174.222 175.510 -0.009 0.000 1.047 124 N CA 0.218 53.251 53.050 -0.029 0.000 0.870 124 N CB -1.805 36.669 38.487 -0.022 0.000 1.041 124 N HN 0.574 nan 8.380 nan 0.000 0.448 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 125 P CB 0.000 31.697 31.700 -0.006 0.000 0.726