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 1ssh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSPKAVALY SFAGEESGDL PFRKGDVITI LKKSDSQNDW WTGRVNGREG DATA SEQUENCE IFPANYVELV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 S N -0.203 115.473 115.700 -0.039 0.000 2.549 2 S HA 0.471 4.940 4.470 -0.002 0.000 0.286 2 S C 0.789 175.364 174.600 -0.041 0.000 1.314 2 S CA 0.460 58.630 58.200 -0.050 0.000 1.062 2 S CB 1.338 64.474 63.200 -0.107 0.000 0.865 2 S HN 1.508 nan 8.310 nan 0.000 0.498 3 S N 3.104 118.790 115.700 -0.022 0.000 2.560 3 S HA 0.202 4.670 4.470 -0.002 0.000 0.284 3 S C -1.266 173.321 174.600 -0.022 0.000 1.327 3 S CA -1.239 56.953 58.200 -0.013 0.000 1.055 3 S CB 0.067 63.271 63.200 0.006 0.000 0.868 3 S HN 0.688 nan 8.310 nan 0.000 0.506 4 P HA 0.025 nan 4.420 nan 0.000 0.220 4 P C -0.347 176.952 177.300 -0.002 0.000 1.148 4 P CA 1.242 64.333 63.100 -0.015 0.000 0.803 4 P CB 0.159 31.852 31.700 -0.011 0.000 0.782 5 K N -1.023 119.378 120.400 0.003 0.000 2.400 5 K HA 0.755 5.073 4.320 -0.002 0.000 0.246 5 K C -0.928 175.681 176.600 0.016 0.000 0.995 5 K CA -0.991 55.298 56.287 0.004 0.000 0.840 5 K CB 2.845 35.336 32.500 -0.014 0.000 1.293 5 K HN -0.196 nan 8.250 nan 0.000 0.445 6 A N 0.670 123.490 122.820 -0.001 0.000 2.515 6 A HA 0.658 4.977 4.320 -0.002 0.000 0.296 6 A C -1.586 175.937 177.584 -0.102 0.000 1.094 6 A CA -0.702 51.331 52.037 -0.007 0.000 0.718 6 A CB 1.903 20.947 19.000 0.074 0.000 1.307 6 A HN 0.379 nan 8.150 nan 0.000 0.408 7 V N 0.940 120.791 119.914 -0.105 0.000 2.513 7 V HA 0.704 4.822 4.120 -0.002 0.000 0.299 7 V C 0.505 176.481 176.094 -0.197 0.000 1.035 7 V CA -0.091 62.120 62.300 -0.148 0.000 0.889 7 V CB 1.371 33.135 31.823 -0.098 0.000 0.988 7 V HN 1.682 nan 8.190 nan 0.000 0.440 8 A N 6.206 128.867 122.820 -0.265 0.000 2.454 8 A HA 0.444 4.763 4.320 -0.002 0.000 0.260 8 A C 0.775 178.292 177.584 -0.112 0.000 1.106 8 A CA -0.139 51.765 52.037 -0.222 0.000 0.780 8 A CB 0.244 19.119 19.000 -0.208 0.000 1.044 8 A HN 0.999 nan 8.150 nan 0.000 0.498 9 L N 1.434 122.581 121.223 -0.128 0.000 2.209 9 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 9 L C -0.183 176.295 176.870 -0.653 0.000 1.094 9 L CA 0.883 55.492 54.840 -0.386 0.000 0.790 9 L CB -0.288 41.503 42.059 -0.447 0.000 0.932 9 L HN 0.761 nan 8.230 nan 0.000 0.447 10 Y N -2.045 118.264 120.300 0.015 0.000 2.609 10 Y HA 0.341 4.890 4.550 -0.001 0.000 0.342 10 Y C 0.307 176.381 175.900 0.291 0.000 1.058 10 Y CA -1.118 57.007 58.100 0.041 0.000 1.055 10 Y CB 1.344 39.664 38.460 -0.233 0.000 1.292 10 Y HN -0.302 nan 8.280 nan 0.000 0.476 11 S N 1.659 117.598 115.700 0.398 0.000 2.580 11 S HA 0.399 4.868 4.470 -0.002 0.000 0.274 11 S C -1.285 173.500 174.600 0.307 0.000 1.329 11 S CA -0.262 58.127 58.200 0.315 0.000 1.036 11 S CB 0.286 63.588 63.200 0.170 0.000 0.919 11 S HN 0.432 nan 8.310 nan 0.000 0.515 12 F N 1.289 121.078 119.950 -0.269 0.000 2.536 12 F HA 0.616 5.141 4.527 -0.003 0.000 0.322 12 F C 0.256 175.802 175.800 -0.423 0.000 1.144 12 F CA -1.143 56.553 58.000 -0.507 0.000 0.924 12 F CB 0.866 39.207 39.000 -1.098 0.000 1.181 12 F HN 0.583 nan 8.300 nan 0.000 0.438 13 A N 4.029 126.368 122.820 -0.801 0.000 2.044 13 A HA 0.573 4.892 4.320 -0.002 0.000 0.213 13 A C 1.218 178.301 177.584 -0.835 0.000 1.169 13 A CA 0.635 52.298 52.037 -0.622 0.000 0.724 13 A CB -1.129 17.669 19.000 -0.336 0.000 0.840 13 A HN 1.956 nan 8.150 nan 0.000 0.463 14 G N -1.175 106.767 108.800 -1.429 0.000 2.781 14 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.683 14 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.683 14 G C 0.033 174.747 174.900 -0.310 0.000 1.390 14 G CA 0.259 44.855 45.100 -0.840 0.000 0.850 14 G HN 0.508 nan 8.290 nan 0.000 0.557 15 E N -0.724 119.419 120.200 -0.095 0.000 2.555 15 E HA 0.210 4.559 4.350 -0.002 0.000 0.209 15 E C 0.776 177.365 176.600 -0.019 0.000 0.847 15 E CA 0.874 57.251 56.400 -0.038 0.000 1.438 15 E CB 0.362 30.073 29.700 0.019 0.000 1.420 15 E HN 0.805 nan 8.360 nan 0.000 0.755 16 E N -0.631 119.572 120.200 0.006 0.000 2.410 16 E HA 0.315 4.663 4.350 -0.002 0.000 0.269 16 E C 0.444 177.057 176.600 0.021 0.000 0.937 16 E CA -0.104 56.299 56.400 0.006 0.000 0.793 16 E CB 1.347 31.045 29.700 -0.003 0.000 1.314 16 E HN -0.007 nan 8.360 nan 0.000 0.447 17 S N 0.199 115.909 115.700 0.017 0.000 2.419 17 S HA -0.089 4.379 4.470 -0.002 0.000 0.233 17 S C 1.670 176.300 174.600 0.050 0.000 1.016 17 S CA 0.819 59.033 58.200 0.025 0.000 0.974 17 S CB -0.516 62.694 63.200 0.017 0.000 0.786 17 S HN 0.696 nan 8.310 nan 0.000 0.492 18 G N 1.132 109.968 108.800 0.060 0.000 3.088 18 G HA2 0.175 4.134 3.960 -0.002 0.000 0.212 18 G HA3 0.175 4.134 3.960 -0.002 0.000 0.212 18 G C -0.247 174.749 174.900 0.161 0.000 1.173 18 G CA -0.300 44.855 45.100 0.092 0.000 0.779 18 G HN 0.360 nan 8.290 nan 0.000 0.540 19 D N -0.313 120.197 120.400 0.184 0.000 2.354 19 D HA 0.303 4.942 4.640 -0.002 0.000 0.247 19 D C -0.257 176.222 176.300 0.298 0.000 1.138 19 D CA -0.302 53.893 54.000 0.324 0.000 0.958 19 D CB 2.118 43.108 40.800 0.316 0.000 1.144 19 D HN -0.025 nan 8.370 nan 0.000 0.458 20 L N 2.345 123.849 121.223 0.468 0.000 2.356 20 L HA 0.371 4.710 4.340 -0.002 0.000 0.264 20 L C -2.627 174.443 176.870 0.333 0.000 1.029 20 L CA -1.626 53.454 54.840 0.399 0.000 0.897 20 L CB 1.274 43.641 42.059 0.512 0.000 1.256 20 L HN 0.051 nan 8.230 nan 0.000 0.444 21 P HA 0.367 nan 4.420 nan 0.000 0.271 21 P C -1.318 176.019 177.300 0.061 0.000 1.218 21 P CA 0.199 63.221 63.100 -0.130 0.000 0.780 21 P CB 0.544 32.162 31.700 -0.137 0.000 0.901 22 F N -1.118 118.879 119.950 0.078 0.000 2.741 22 F HA 0.658 5.184 4.527 -0.002 0.000 0.311 22 F C -1.028 174.812 175.800 0.067 0.000 1.149 22 F CA -1.370 56.662 58.000 0.052 0.000 0.930 22 F CB 0.899 39.909 39.000 0.017 0.000 1.312 22 F HN -0.058 nan 8.300 nan 0.000 0.450 23 R N 1.030 121.736 120.500 0.343 0.000 2.732 23 R HA 0.384 4.722 4.340 -0.002 0.000 0.278 23 R C -0.770 175.679 176.300 0.248 0.000 0.976 23 R CA -1.247 54.992 56.100 0.231 0.000 0.963 23 R CB 1.745 32.118 30.300 0.121 0.000 1.150 23 R HN 0.900 nan 8.270 nan 0.000 0.478 24 K N 0.429 120.937 120.400 0.180 0.000 2.543 24 K HA -0.071 4.248 4.320 -0.002 0.000 0.279 24 K C 0.670 177.285 176.600 0.026 0.000 1.001 24 K CA 1.718 58.054 56.287 0.082 0.000 1.088 24 K CB -0.066 32.448 32.500 0.024 0.000 0.863 24 K HN 0.795 nan 8.250 nan 0.000 0.488 25 G N 2.989 111.775 108.800 -0.023 0.000 2.195 25 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.246 25 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.246 25 G C -0.354 174.516 174.900 -0.050 0.000 0.984 25 G CA 0.172 45.246 45.100 -0.043 0.000 0.633 25 G HN 0.722 nan 8.290 nan 0.000 0.525 26 D N 0.190 120.560 120.400 -0.049 0.000 2.372 26 D HA 0.464 5.103 4.640 -0.002 0.000 0.243 26 D C 0.512 176.723 176.300 -0.148 0.000 1.121 26 D CA 0.038 53.998 54.000 -0.067 0.000 0.898 26 D CB 1.716 42.504 40.800 -0.020 0.000 1.202 26 D HN 0.143 nan 8.370 nan 0.000 0.428 27 V N 3.708 123.555 119.914 -0.113 0.000 2.333 27 V HA 0.287 4.406 4.120 -0.002 0.000 0.274 27 V C 0.414 176.429 176.094 -0.132 0.000 1.028 27 V CA -0.563 61.667 62.300 -0.116 0.000 0.851 27 V CB 0.557 32.340 31.823 -0.067 0.000 1.000 27 V HN 0.323 nan 8.190 nan 0.000 0.456 28 I N 3.784 124.238 120.570 -0.193 0.000 2.336 28 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 28 I C 0.642 176.713 176.117 -0.077 0.000 0.991 28 I CA -0.081 61.101 61.300 -0.196 0.000 1.227 28 I CB 1.700 39.444 38.000 -0.426 0.000 1.366 28 I HN 0.458 nan 8.210 nan 0.000 0.466 29 T N 6.918 121.459 114.554 -0.022 0.000 2.737 29 T HA 0.298 4.647 4.350 -0.002 0.000 0.296 29 T C 0.272 175.013 174.700 0.068 0.000 0.922 29 T CA -0.257 61.854 62.100 0.018 0.000 1.079 29 T CB 0.031 68.912 68.868 0.021 0.000 0.892 29 T HN 0.171 nan 8.240 nan 0.000 0.514 30 I N 5.343 125.960 120.570 0.078 0.000 2.379 30 I HA 0.127 4.296 4.170 -0.002 0.000 0.290 30 I C 1.143 177.295 176.117 0.057 0.000 1.063 30 I CA -0.048 61.326 61.300 0.124 0.000 1.351 30 I CB 0.639 38.690 38.000 0.086 0.000 1.410 30 I HN 0.687 nan 8.210 nan 0.000 0.505 31 L N 5.081 126.355 121.223 0.086 0.000 2.408 31 L HA 0.199 4.538 4.340 -0.002 0.000 0.215 31 L C 0.836 177.709 176.870 0.005 0.000 1.081 31 L CA 0.452 55.319 54.840 0.046 0.000 0.840 31 L CB 0.041 42.144 42.059 0.073 0.000 1.002 31 L HN 0.521 nan 8.230 nan 0.000 0.468 32 K N 0.934 121.329 120.400 -0.008 0.000 2.550 32 K HA 0.369 4.687 4.320 -0.002 0.000 0.252 32 K C -1.421 175.058 176.600 -0.201 0.000 0.943 32 K CA -0.626 55.617 56.287 -0.075 0.000 0.806 32 K CB 1.959 34.450 32.500 -0.015 0.000 1.289 32 K HN -0.061 nan 8.250 nan 0.000 0.435 33 K N 0.145 120.308 120.400 -0.394 0.000 2.469 33 K HA 0.602 4.920 4.320 -0.002 0.000 0.268 33 K C -0.977 175.316 176.600 -0.512 0.000 1.027 33 K CA -0.865 54.882 56.287 -0.901 0.000 0.893 33 K CB 1.702 33.245 32.500 -1.595 0.000 1.460 33 K HN 0.523 nan 8.250 nan 0.000 0.449 34 S N -0.750 114.697 115.700 -0.422 0.000 2.798 34 S HA 0.292 4.760 4.470 -0.002 0.000 0.312 34 S C -0.140 174.472 174.600 0.020 0.000 1.122 34 S CA -0.574 57.599 58.200 -0.046 0.000 0.949 34 S CB 1.226 64.520 63.200 0.157 0.000 1.235 34 S HN 0.604 nan 8.310 nan 0.000 0.552 35 D N 0.960 121.405 120.400 0.075 0.000 2.371 35 D HA 0.162 4.801 4.640 -0.002 0.000 0.221 35 D C 0.324 176.740 176.300 0.194 0.000 0.986 35 D CA 0.725 54.785 54.000 0.099 0.000 0.899 35 D CB 0.100 40.937 40.800 0.062 0.000 0.902 35 D HN 0.381 nan 8.370 nan 0.000 0.530 36 S N -0.261 115.601 115.700 0.271 0.000 2.475 36 S HA 0.203 4.672 4.470 -0.002 0.000 0.298 36 S C 0.766 175.515 174.600 0.247 0.000 1.119 36 S CA -0.573 57.761 58.200 0.223 0.000 1.085 36 S CB 1.570 64.858 63.200 0.147 0.000 1.028 36 S HN -0.089 nan 8.310 nan 0.000 0.489 37 Q N 2.445 122.290 119.800 0.075 0.000 2.432 37 Q HA 0.089 4.427 4.340 -0.002 0.000 0.205 37 Q C 0.153 176.024 176.000 -0.214 0.000 0.945 37 Q CA 0.260 55.950 55.803 -0.188 0.000 0.924 37 Q CB 0.016 28.674 28.738 -0.133 0.000 1.016 37 Q HN 0.640 nan 8.270 nan 0.000 0.503 38 N N 1.632 120.284 118.700 -0.080 0.000 3.331 38 N HA 0.021 4.760 4.740 -0.002 0.000 0.303 38 N C -1.640 173.862 175.510 -0.014 0.000 1.326 38 N CA 0.142 53.161 53.050 -0.052 0.000 1.207 38 N CB 0.077 38.562 38.487 -0.004 0.000 1.477 38 N HN 0.034 nan 8.380 nan 0.000 0.541 39 D N -0.556 119.794 120.400 -0.084 0.000 2.725 39 D HA 0.318 4.957 4.640 -0.002 0.000 0.292 39 D C -1.586 174.656 176.300 -0.096 0.000 1.288 39 D CA -0.442 53.583 54.000 0.040 0.000 0.784 39 D CB 0.373 41.242 40.800 0.115 0.000 1.308 39 D HN -0.014 nan 8.370 nan 0.000 0.429 40 W N 0.992 122.165 121.300 -0.211 0.000 2.573 40 W HA 0.578 5.238 4.660 -0.001 0.000 0.326 40 W C -0.376 176.052 176.519 -0.151 0.000 1.049 40 W CA -0.513 56.640 57.345 -0.320 0.000 1.220 40 W CB 0.853 30.183 29.460 -0.217 0.000 1.373 40 W HN 0.142 nan 8.180 nan 0.000 0.507 41 W N 0.745 121.752 121.300 -0.488 0.000 2.703 41 W HA 0.607 5.266 4.660 -0.003 0.000 0.359 41 W C -0.290 175.980 176.519 -0.415 0.000 1.168 41 W CA -1.610 55.457 57.345 -0.463 0.000 1.177 41 W CB 0.455 29.599 29.460 -0.527 0.000 1.434 41 W HN -0.090 nan 8.180 nan 0.000 0.618 42 T N 1.043 115.679 114.554 0.135 0.000 2.794 42 T HA 0.724 5.073 4.350 -0.002 0.000 0.280 42 T C 0.027 174.965 174.700 0.397 0.000 0.987 42 T CA -0.340 61.904 62.100 0.239 0.000 0.993 42 T CB 1.546 70.507 68.868 0.157 0.000 0.939 42 T HN 0.563 nan 8.240 nan 0.000 0.449 43 G N 1.438 110.544 108.800 0.509 0.000 2.708 43 G HA2 0.715 4.674 3.960 -0.002 0.000 0.289 43 G HA3 0.715 4.674 3.960 -0.002 0.000 0.289 43 G C -1.683 173.362 174.900 0.241 0.000 1.416 43 G CA -0.934 44.408 45.100 0.404 0.000 0.829 43 G HN 0.667 nan 8.290 nan 0.000 0.480 44 R N -0.685 119.899 120.500 0.140 0.000 2.532 44 R HA 0.719 5.058 4.340 -0.002 0.000 0.297 44 R C -1.876 174.457 176.300 0.055 0.000 0.984 44 R CA -0.542 55.618 56.100 0.100 0.000 0.884 44 R CB 2.105 32.451 30.300 0.076 0.000 1.182 44 R HN 0.663 nan 8.270 nan 0.000 0.442 45 V N 4.324 124.277 119.914 0.066 0.000 3.167 45 V HA 0.253 4.371 4.120 -0.002 0.000 0.293 45 V C -1.201 174.934 176.094 0.069 0.000 1.379 45 V CA -0.658 61.667 62.300 0.042 0.000 1.019 45 V CB 2.263 34.088 31.823 0.003 0.000 1.115 45 V HN 1.066 nan 8.190 nan 0.000 0.442 46 N N 3.286 122.017 118.700 0.053 0.000 2.708 46 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 46 N C 0.937 176.478 175.510 0.051 0.000 1.097 46 N CA 2.194 55.276 53.050 0.054 0.000 0.710 46 N CB -1.242 37.289 38.487 0.074 0.000 1.032 46 N HN 2.010 nan 8.380 nan 0.000 0.551 47 G N -1.397 107.431 108.800 0.047 0.000 2.157 47 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.248 47 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.248 47 G C 0.087 175.018 174.900 0.053 0.000 0.979 47 G CA 0.605 45.731 45.100 0.043 0.000 0.650 47 G HN 0.611 nan 8.290 nan 0.000 0.529 48 R N -0.277 120.265 120.500 0.070 0.000 2.888 48 R HA 0.721 5.060 4.340 -0.002 0.000 0.266 48 R C -0.744 175.620 176.300 0.107 0.000 1.020 48 R CA -0.857 55.294 56.100 0.085 0.000 0.963 48 R CB 1.861 32.218 30.300 0.096 0.000 1.197 48 R HN 0.267 nan 8.270 nan 0.000 0.481 49 E N 0.228 120.497 120.200 0.115 0.000 2.238 49 E HA 0.634 4.983 4.350 -0.002 0.000 0.267 49 E C -0.894 175.810 176.600 0.173 0.000 0.887 49 E CA -0.713 55.772 56.400 0.141 0.000 0.769 49 E CB 2.000 31.765 29.700 0.109 0.000 1.187 49 E HN 0.767 nan 8.360 nan 0.000 0.416 50 G N 2.538 111.479 108.800 0.235 0.000 2.323 50 G HA2 0.251 4.210 3.960 -0.002 0.000 0.291 50 G HA3 0.251 4.210 3.960 -0.002 0.000 0.291 50 G C -1.151 173.974 174.900 0.375 0.000 1.278 50 G CA -0.422 44.836 45.100 0.263 0.000 0.860 50 G HN 0.688 nan 8.290 nan 0.000 0.504 51 I N -1.512 119.295 120.570 0.394 0.000 2.707 51 I HA 0.982 5.151 4.170 -0.002 0.000 0.309 51 I C -0.485 176.003 176.117 0.618 0.000 1.001 51 I CA -1.226 60.335 61.300 0.435 0.000 1.129 51 I CB 1.910 40.117 38.000 0.346 0.000 1.308 51 I HN 0.817 nan 8.210 nan 0.000 0.466 52 F N 1.190 121.299 119.950 0.265 0.000 2.693 52 F HA 0.710 5.236 4.527 -0.002 0.000 0.309 52 F C -3.126 172.037 175.800 -1.062 0.000 1.129 52 F CA -2.442 55.280 58.000 -0.462 0.000 0.948 52 F CB 0.895 39.813 39.000 -0.136 0.000 1.315 52 F HN 0.234 nan 8.300 nan 0.000 0.447 53 P HA 0.162 nan 4.420 nan 0.000 0.271 53 P C 0.080 176.921 177.300 -0.765 0.000 1.233 53 P CA 0.209 62.303 63.100 -1.677 0.000 0.764 53 P CB 1.395 32.130 31.700 -1.608 0.000 0.825 54 A N 4.706 126.993 122.820 -0.887 0.000 2.119 54 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 54 A C 1.674 178.956 177.584 -0.503 0.000 1.153 54 A CA 1.068 52.523 52.037 -0.970 0.000 0.692 54 A CB -0.985 16.764 19.000 -2.085 0.000 0.799 54 A HN 0.632 nan 8.150 nan 0.000 0.458 55 N N -1.408 117.124 118.700 -0.281 0.000 2.521 55 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 55 N C 0.528 176.091 175.510 0.088 0.000 1.146 55 N CA 0.624 53.625 53.050 -0.081 0.000 0.893 55 N CB -0.568 37.885 38.487 -0.057 0.000 0.975 55 N HN 0.467 nan 8.380 nan 0.000 0.451 56 Y N 0.700 120.966 120.300 -0.056 0.000 2.466 56 Y HA 0.217 4.766 4.550 -0.002 0.000 0.272 56 Y C 1.086 177.060 175.900 0.125 0.000 1.169 56 Y CA -0.534 57.662 58.100 0.160 0.000 1.285 56 Y CB 0.212 38.786 38.460 0.190 0.000 1.078 56 Y HN 0.051 nan 8.280 nan 0.000 0.523 57 V N -2.679 117.296 119.914 0.102 0.000 3.102 57 V HA 0.579 4.697 4.120 -0.002 0.000 0.312 57 V C -0.823 175.272 176.094 0.001 0.000 1.135 57 V CA -1.243 61.054 62.300 -0.005 0.000 1.022 57 V CB 2.540 34.343 31.823 -0.033 0.000 1.056 57 V HN 0.020 nan 8.190 nan 0.000 0.436 58 E N 2.356 122.550 120.200 -0.010 0.000 2.165 58 E HA 0.511 4.859 4.350 -0.002 0.000 0.266 58 E C -1.067 175.563 176.600 0.051 0.000 0.889 58 E CA -0.859 55.551 56.400 0.017 0.000 0.756 58 E CB 1.817 31.503 29.700 -0.023 0.000 1.131 58 E HN 0.838 nan 8.360 nan 0.000 0.411 59 L N 3.950 125.239 121.223 0.110 0.000 2.525 59 L HA 0.034 4.373 4.340 -0.002 0.000 0.278 59 L C 0.535 177.430 176.870 0.042 0.000 1.218 59 L CA -0.172 54.730 54.840 0.102 0.000 0.878 59 L CB 0.520 42.655 42.059 0.127 0.000 1.127 59 L HN 0.437 nan 8.230 nan 0.000 0.492 60 V N 0.000 119.928 119.914 0.023 0.000 2.409 60 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 60 V CA 0.000 62.302 62.300 0.003 0.000 1.235 60 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556