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 1pwt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGTGKELVLA LYDYQEKSPR EVTMKKGDIL TLLNSTNKDW WKVEVNDRQG DATA SEQUENCE FVPAAYVKKL D 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 G N 0.935 109.730 108.800 -0.009 0.000 2.803 2 G HA2 -0.236 3.733 3.960 0.016 0.000 0.227 2 G HA3 -0.236 3.733 3.960 0.016 0.000 0.227 2 G C 0.656 175.550 174.900 -0.008 0.000 1.129 2 G CA 2.131 47.226 45.100 -0.008 0.000 0.755 2 G HN 0.627 nan 8.290 nan 0.000 0.634 3 T N -0.168 114.381 114.554 -0.009 0.000 3.150 3 T HA 0.577 4.937 4.350 0.016 0.000 0.383 3 T C 0.209 174.902 174.700 -0.012 0.000 1.313 3 T CA 0.909 63.003 62.100 -0.010 0.000 1.235 3 T CB -0.076 68.787 68.868 -0.008 0.000 1.088 3 T HN 1.450 nan 8.240 nan 0.000 0.556 4 G N 3.624 112.415 108.800 -0.015 0.000 2.236 4 G HA2 0.038 4.008 3.960 0.016 0.000 0.231 4 G HA3 0.038 4.008 3.960 0.016 0.000 0.231 4 G C -1.364 173.521 174.900 -0.025 0.000 1.334 4 G CA -0.960 44.129 45.100 -0.019 0.000 1.137 4 G HN 0.654 nan 8.290 nan 0.000 0.482 5 K N 0.786 121.168 120.400 -0.029 0.000 2.138 5 K HA 0.500 4.830 4.320 0.016 0.000 0.251 5 K C 0.487 177.065 176.600 -0.037 0.000 1.015 5 K CA -0.299 55.964 56.287 -0.040 0.000 0.917 5 K CB 0.902 33.374 32.500 -0.046 0.000 1.021 5 K HN 0.543 nan 8.250 nan 0.000 0.485 6 E N 0.823 120.994 120.200 -0.048 0.000 2.408 6 E HA 0.087 4.447 4.350 0.016 0.000 0.259 6 E C -0.541 176.043 176.600 -0.027 0.000 1.110 6 E CA -0.111 56.264 56.400 -0.042 0.000 0.929 6 E CB 0.571 30.230 29.700 -0.068 0.000 0.971 6 E HN 0.240 nan 8.360 nan 0.000 0.438 7 L N 1.826 123.043 121.223 -0.009 0.000 2.322 7 L HA 0.562 4.912 4.340 0.016 0.000 0.269 7 L C -0.415 176.473 176.870 0.030 0.000 1.012 7 L CA -1.010 53.835 54.840 0.009 0.000 0.815 7 L CB 1.616 43.681 42.059 0.010 0.000 1.295 7 L HN 0.344 nan 8.230 nan 0.000 0.438 8 V N 0.084 120.031 119.914 0.054 0.000 2.962 8 V HA 0.602 4.732 4.120 0.016 0.000 0.313 8 V C -0.996 175.139 176.094 0.069 0.000 1.099 8 V CA -0.964 61.390 62.300 0.090 0.000 0.971 8 V CB 2.159 34.083 31.823 0.168 0.000 1.028 8 V HN 0.560 nan 8.190 nan 0.000 0.430 9 L N 3.464 124.723 121.223 0.060 0.000 2.282 9 L HA 0.901 5.250 4.340 0.016 0.000 0.288 9 L C 0.540 177.427 176.870 0.029 0.000 1.033 9 L CA -0.205 54.654 54.840 0.033 0.000 0.807 9 L CB 0.932 42.997 42.059 0.011 0.000 1.209 9 L HN 1.169 nan 8.230 nan 0.000 0.423 10 A N 5.726 128.563 122.820 0.028 0.000 2.454 10 A HA 0.344 4.674 4.320 0.016 0.000 0.260 10 A C 0.790 178.343 177.584 -0.051 0.000 1.106 10 A CA -0.155 51.900 52.037 0.030 0.000 0.780 10 A CB -0.027 19.010 19.000 0.062 0.000 1.044 10 A HN 0.978 nan 8.150 nan 0.000 0.498 11 L N 1.412 122.574 121.223 -0.101 0.000 2.416 11 L HA 0.155 4.505 4.340 0.016 0.000 0.216 11 L C -0.395 176.028 176.870 -0.745 0.000 1.098 11 L CA 0.632 55.233 54.840 -0.398 0.000 0.840 11 L CB -0.192 41.600 42.059 -0.445 0.000 0.981 11 L HN 0.746 nan 8.230 nan 0.000 0.462 12 Y N -1.644 118.636 120.300 -0.032 0.000 2.588 12 Y HA 0.315 4.877 4.550 0.020 0.000 0.343 12 Y C -0.349 175.555 175.900 0.008 0.000 1.065 12 Y CA -1.882 56.178 58.100 -0.067 0.000 1.038 12 Y CB 0.812 39.130 38.460 -0.235 0.000 1.297 12 Y HN -0.195 nan 8.280 nan 0.000 0.467 13 D N 0.839 121.346 120.400 0.179 0.000 2.399 13 D HA 0.098 4.748 4.640 0.016 0.000 0.241 13 D C -1.203 175.242 176.300 0.242 0.000 1.133 13 D CA 0.732 54.825 54.000 0.155 0.000 0.890 13 D CB 0.603 41.457 40.800 0.089 0.000 1.201 13 D HN 0.489 nan 8.370 nan 0.000 0.432 14 Y N 0.804 121.171 120.300 0.112 0.000 2.362 14 Y HA 0.217 4.768 4.550 0.001 0.000 0.326 14 Y C -1.364 174.613 175.900 0.127 0.000 1.083 14 Y CA -0.843 57.346 58.100 0.148 0.000 1.073 14 Y CB 1.278 39.889 38.460 0.252 0.000 1.211 14 Y HN 0.073 nan 8.280 nan 0.000 0.433 15 Q N 3.608 123.089 119.800 -0.532 0.000 2.278 15 Q HA 0.285 4.634 4.340 0.016 0.000 0.257 15 Q C -0.866 174.828 176.000 -0.510 0.000 0.928 15 Q CA -0.840 54.753 55.803 -0.350 0.000 0.932 15 Q CB 1.192 29.810 28.738 -0.201 0.000 1.221 15 Q HN 0.662 nan 8.270 nan 0.000 0.434 16 E N 1.241 121.343 120.200 -0.163 0.000 2.452 16 E HA -0.055 4.305 4.350 0.016 0.000 0.261 16 E C -0.455 176.125 176.600 -0.033 0.000 0.987 16 E CA 0.523 56.929 56.400 0.010 0.000 0.926 16 E CB 0.570 30.330 29.700 0.099 0.000 0.934 16 E HN 0.430 nan 8.360 nan 0.000 0.452 17 K N 1.274 121.704 120.400 0.049 0.000 2.402 17 K HA 0.165 4.495 4.320 0.016 0.000 0.204 17 K C -0.502 176.124 176.600 0.043 0.000 1.056 17 K CA 0.267 56.578 56.287 0.039 0.000 1.069 17 K CB 0.694 33.243 32.500 0.083 0.000 0.888 17 K HN 0.664 nan 8.250 nan 0.000 0.546 18 S N -1.369 114.360 115.700 0.049 0.000 2.615 18 S HA 0.319 4.799 4.470 0.016 0.000 0.269 18 S C -2.689 171.928 174.600 0.029 0.000 1.161 18 S CA -1.136 57.072 58.200 0.013 0.000 0.817 18 S CB 1.632 64.811 63.200 -0.035 0.000 1.131 18 S HN -0.289 nan 8.310 nan 0.000 0.467 19 P HA -0.013 nan 4.420 nan 0.000 0.218 19 P C 0.954 178.288 177.300 0.056 0.000 1.146 19 P CA 0.969 64.087 63.100 0.030 0.000 0.813 19 P CB 0.095 31.804 31.700 0.014 0.000 0.778 20 R N -0.762 119.774 120.500 0.060 0.000 2.317 20 R HA 0.187 4.537 4.340 0.016 0.000 0.208 20 R C 0.658 177.095 176.300 0.229 0.000 0.914 20 R CA 0.350 56.536 56.100 0.143 0.000 1.060 20 R CB 0.058 30.431 30.300 0.122 0.000 1.015 20 R HN 0.445 nan 8.270 nan 0.000 0.498 21 E N 0.220 120.528 120.200 0.180 0.000 2.267 21 E HA 0.403 4.763 4.350 0.016 0.000 0.258 21 E C -0.908 175.827 176.600 0.225 0.000 1.074 21 E CA -0.691 55.878 56.400 0.281 0.000 0.915 21 E CB 2.131 32.028 29.700 0.328 0.000 1.186 21 E HN -0.245 nan 8.360 nan 0.000 0.439 22 V N 0.324 120.400 119.914 0.269 0.000 3.007 22 V HA 0.316 4.445 4.120 0.016 0.000 0.311 22 V C -0.951 175.299 176.094 0.261 0.000 1.120 22 V CA -0.408 62.010 62.300 0.197 0.000 0.980 22 V CB 2.471 34.376 31.823 0.137 0.000 1.033 22 V HN 0.689 nan 8.190 nan 0.000 0.429 23 T N 7.551 122.209 114.554 0.174 0.000 2.889 23 T HA 0.632 4.992 4.350 0.016 0.000 0.291 23 T C -0.201 174.600 174.700 0.167 0.000 0.995 23 T CA -0.180 62.019 62.100 0.164 0.000 1.092 23 T CB 0.699 69.614 68.868 0.078 0.000 0.954 23 T HN 0.806 nan 8.240 nan 0.000 0.506 24 M N 0.973 120.691 119.600 0.198 0.000 2.531 24 M HA 0.676 5.165 4.480 0.016 0.000 0.286 24 M C -1.231 175.150 176.300 0.136 0.000 1.232 24 M CA -1.189 54.206 55.300 0.158 0.000 0.877 24 M CB 2.435 35.139 32.600 0.175 0.000 1.726 24 M HN 0.288 nan 8.290 nan 0.000 0.463 25 K N 1.553 122.009 120.400 0.094 0.000 2.156 25 K HA 0.399 4.729 4.320 0.016 0.000 0.254 25 K C -0.724 175.911 176.600 0.058 0.000 0.950 25 K CA -0.702 55.628 56.287 0.072 0.000 0.849 25 K CB 1.911 34.440 32.500 0.047 0.000 1.100 25 K HN 0.796 nan 8.250 nan 0.000 0.434 26 K N 1.830 122.257 120.400 0.044 0.000 2.491 26 K HA -0.068 4.262 4.320 0.016 0.000 0.279 26 K C 0.461 177.056 176.600 -0.007 0.000 1.026 26 K CA 1.632 57.920 56.287 0.002 0.000 1.070 26 K CB -0.094 32.392 32.500 -0.022 0.000 0.887 26 K HN 0.866 nan 8.250 nan 0.000 0.481 27 G N 3.220 112.009 108.800 -0.018 0.000 2.213 27 G HA2 -0.207 3.763 3.960 0.016 0.000 0.236 27 G HA3 -0.207 3.763 3.960 0.016 0.000 0.236 27 G C -0.300 174.603 174.900 0.004 0.000 0.991 27 G CA 0.055 45.148 45.100 -0.013 0.000 0.629 27 G HN 0.714 nan 8.290 nan 0.000 0.517 28 D N 0.889 121.301 120.400 0.019 0.000 2.423 28 D HA 0.383 5.033 4.640 0.016 0.000 0.238 28 D C 0.811 177.128 176.300 0.028 0.000 1.142 28 D CA 0.262 54.279 54.000 0.028 0.000 0.884 28 D CB 0.638 41.465 40.800 0.044 0.000 1.199 28 D HN 0.157 nan 8.370 nan 0.000 0.438 29 I N 3.186 123.771 120.570 0.026 0.000 2.328 29 I HA 0.230 4.410 4.170 0.016 0.000 0.287 29 I C 0.078 176.214 176.117 0.031 0.000 1.012 29 I CA -0.380 60.936 61.300 0.026 0.000 1.195 29 I CB 0.391 38.401 38.000 0.017 0.000 1.350 29 I HN 0.100 nan 8.210 nan 0.000 0.464 30 L N 4.963 126.210 121.223 0.041 0.000 2.334 30 L HA 0.542 4.892 4.340 0.016 0.000 0.272 30 L C 0.524 177.412 176.870 0.031 0.000 1.020 30 L CA -0.712 54.154 54.840 0.043 0.000 0.812 30 L CB 1.654 43.752 42.059 0.065 0.000 1.264 30 L HN 0.414 nan 8.230 nan 0.000 0.439 31 T N 2.713 117.278 114.554 0.018 0.000 2.817 31 T HA 0.312 4.672 4.350 0.016 0.000 0.293 31 T C -0.274 174.423 174.700 -0.005 0.000 0.964 31 T CA -0.280 61.821 62.100 0.001 0.000 1.085 31 T CB 1.020 69.883 68.868 -0.008 0.000 0.921 31 T HN 0.219 nan 8.240 nan 0.000 0.502 32 L N 5.434 126.644 121.223 -0.023 0.000 2.278 32 L HA 0.343 4.692 4.340 0.016 0.000 0.287 32 L C 0.519 177.337 176.870 -0.086 0.000 1.072 32 L CA 0.202 55.010 54.840 -0.054 0.000 0.819 32 L CB -0.056 41.942 42.059 -0.102 0.000 1.176 32 L HN 0.706 nan 8.230 nan 0.000 0.435 33 L N 3.864 125.033 121.223 -0.090 0.000 2.253 33 L HA 0.280 4.630 4.340 0.016 0.000 0.205 33 L C 0.475 177.282 176.870 -0.106 0.000 1.078 33 L CA 0.169 54.953 54.840 -0.094 0.000 0.805 33 L CB -0.021 41.977 42.059 -0.102 0.000 0.963 33 L HN 0.683 nan 8.230 nan 0.000 0.459 34 N N -0.556 118.070 118.700 -0.123 0.000 2.537 34 N HA 0.072 4.821 4.740 0.016 0.000 0.281 34 N C -0.704 174.710 175.510 -0.160 0.000 1.097 34 N CA 0.149 53.140 53.050 -0.098 0.000 0.964 34 N CB 1.854 40.337 38.487 -0.005 0.000 1.588 34 N HN -0.058 nan 8.380 nan 0.000 0.511 35 S N 0.592 116.091 115.700 -0.334 0.000 2.809 35 S HA 0.061 4.540 4.470 0.016 0.000 0.248 35 S C 1.258 175.741 174.600 -0.195 0.000 1.071 35 S CA 0.141 57.928 58.200 -0.688 0.000 1.059 35 S CB -0.386 61.924 63.200 -1.483 0.000 0.923 35 S HN 0.574 nan 8.310 nan 0.000 0.516 36 T N -0.969 113.579 114.554 -0.011 0.000 2.995 36 T HA 0.016 4.376 4.350 0.016 0.000 0.269 36 T C 0.729 175.515 174.700 0.143 0.000 1.091 36 T CA 0.392 62.526 62.100 0.056 0.000 1.128 36 T CB -0.486 68.414 68.868 0.053 0.000 0.891 36 T HN 0.476 nan 8.240 nan 0.000 0.492 37 N N 1.666 120.513 118.700 0.245 0.000 2.498 37 N HA 0.123 4.872 4.740 0.016 0.000 0.287 37 N C 0.977 176.698 175.510 0.353 0.000 1.097 37 N CA -0.308 52.904 53.050 0.269 0.000 0.973 37 N CB 1.484 40.140 38.487 0.282 0.000 1.153 37 N HN 0.536 nan 8.380 nan 0.000 0.472 38 K N 1.829 122.359 120.400 0.217 0.000 2.400 38 K HA 0.065 4.395 4.320 0.016 0.000 0.194 38 K C -0.044 176.552 176.600 -0.008 0.000 1.033 38 K CA 0.774 57.165 56.287 0.173 0.000 1.021 38 K CB 0.472 33.029 32.500 0.096 0.000 0.808 38 K HN 0.394 nan 8.250 nan 0.000 0.505 39 D N -0.248 120.137 120.400 -0.026 0.000 2.379 39 D HA 0.053 4.703 4.640 0.016 0.000 0.218 39 D C -0.537 175.421 176.300 -0.570 0.000 1.006 39 D CA 0.607 54.445 54.000 -0.270 0.000 0.893 39 D CB 0.341 41.085 40.800 -0.094 0.000 1.019 39 D HN 0.161 nan 8.370 nan 0.000 0.503 40 W N 0.414 121.674 121.300 -0.066 0.000 2.830 40 W HA 0.301 4.955 4.660 -0.010 0.000 0.335 40 W C -0.891 175.901 176.519 0.455 0.000 1.043 40 W CA -0.921 56.453 57.345 0.049 0.000 1.239 40 W CB 1.034 30.491 29.460 -0.006 0.000 1.378 40 W HN -0.242 nan 8.180 nan 0.000 0.456 41 W N 2.954 124.456 121.300 0.337 0.000 2.570 41 W HA 0.494 5.166 4.660 0.019 0.000 0.337 41 W C -0.096 176.506 176.519 0.138 0.000 1.067 41 W CA -2.208 55.277 57.345 0.235 0.000 1.229 41 W CB 1.378 30.879 29.460 0.069 0.000 1.355 41 W HN 0.066 nan 8.180 nan 0.000 0.555 42 K N 2.585 123.030 120.400 0.074 0.000 2.211 42 K HA 0.513 4.843 4.320 0.016 0.000 0.275 42 K C -0.551 175.958 176.600 -0.152 0.000 1.024 42 K CA -0.249 55.767 56.287 -0.451 0.000 0.887 42 K CB 0.856 32.887 32.500 -0.781 0.000 1.084 42 K HN 0.361 nan 8.250 nan 0.000 0.463 43 V N 0.142 119.993 119.914 -0.104 0.000 3.102 43 V HA 0.542 4.672 4.120 0.016 0.000 0.312 43 V C -1.003 175.073 176.094 -0.030 0.000 1.135 43 V CA -1.039 61.250 62.300 -0.019 0.000 1.022 43 V CB 1.764 33.625 31.823 0.063 0.000 1.056 43 V HN 0.866 nan 8.190 nan 0.000 0.436 44 E N 0.866 121.061 120.200 -0.009 0.000 2.145 44 E HA 0.641 5.001 4.350 0.016 0.000 0.270 44 E C -1.645 174.967 176.600 0.019 0.000 0.906 44 E CA -0.671 55.727 56.400 -0.003 0.000 0.761 44 E CB 1.979 31.673 29.700 -0.010 0.000 1.116 44 E HN 0.697 nan 8.360 nan 0.000 0.408 45 V N 6.598 126.529 119.914 0.029 0.000 2.293 45 V HA 0.180 4.310 4.120 0.016 0.000 0.275 45 V C 0.684 176.797 176.094 0.031 0.000 1.021 45 V CA -0.552 61.772 62.300 0.041 0.000 0.815 45 V CB 0.449 32.309 31.823 0.061 0.000 1.025 45 V HN 0.962 nan 8.190 nan 0.000 0.448 46 N N 4.220 122.935 118.700 0.026 0.000 2.255 46 N HA -0.283 4.467 4.740 0.016 0.000 0.167 46 N C 0.770 176.289 175.510 0.015 0.000 0.511 46 N CA 2.531 55.593 53.050 0.019 0.000 1.462 46 N CB -0.767 37.733 38.487 0.021 0.000 1.370 46 N HN 0.704 nan 8.380 nan 0.000 0.407 47 D N 0.801 121.210 120.400 0.015 0.000 2.479 47 D HA 0.215 4.865 4.640 0.016 0.000 0.218 47 D C -0.146 176.162 176.300 0.013 0.000 1.177 47 D CA 0.003 54.010 54.000 0.011 0.000 0.830 47 D CB 0.571 41.378 40.800 0.011 0.000 1.014 47 D HN 0.272 nan 8.370 nan 0.000 0.503 48 R N 0.320 120.830 120.500 0.018 0.000 2.778 48 R HA 0.511 4.861 4.340 0.016 0.000 0.277 48 R C -0.291 176.017 176.300 0.015 0.000 0.977 48 R CA -0.524 55.588 56.100 0.020 0.000 0.950 48 R CB 2.114 32.433 30.300 0.032 0.000 1.165 48 R HN -0.085 nan 8.270 nan 0.000 0.474 49 Q N -0.026 119.778 119.800 0.008 0.000 2.394 49 Q HA 0.713 5.063 4.340 0.016 0.000 0.273 49 Q C -0.615 175.373 176.000 -0.021 0.000 1.089 49 Q CA -0.986 54.805 55.803 -0.019 0.000 0.812 49 Q CB 2.894 31.607 28.738 -0.042 0.000 1.353 49 Q HN 0.844 nan 8.270 nan 0.000 0.438 50 G N 0.531 109.289 108.800 -0.069 0.000 2.320 50 G HA2 0.387 4.357 3.960 0.016 0.000 0.296 50 G HA3 0.387 4.357 3.960 0.016 0.000 0.296 50 G C -1.930 172.879 174.900 -0.151 0.000 1.306 50 G CA -0.865 44.195 45.100 -0.068 0.000 0.836 50 G HN 0.325 nan 8.290 nan 0.000 0.517 51 F N 0.281 120.330 119.950 0.166 0.000 2.375 51 F HA 0.640 5.186 4.527 0.033 0.000 0.333 51 F C 0.976 176.982 175.800 0.342 0.000 1.104 51 F CA -0.201 57.955 58.000 0.260 0.000 1.149 51 F CB 1.937 41.079 39.000 0.237 0.000 1.190 51 F HN 0.437 nan 8.300 nan 0.000 0.533 52 V N 0.170 120.349 119.914 0.442 0.000 3.078 52 V HA 0.674 4.804 4.120 0.016 0.000 0.311 52 V C -3.001 172.902 176.094 -0.319 0.000 1.138 52 V CA -3.250 59.088 62.300 0.063 0.000 1.007 52 V CB 1.911 33.713 31.823 -0.036 0.000 1.045 52 V HN 0.417 nan 8.190 nan 0.000 0.432 53 P HA 0.252 nan 4.420 nan 0.000 0.263 53 P C 0.737 177.420 177.300 -1.029 0.000 1.195 53 P CA 0.645 62.842 63.100 -1.505 0.000 0.762 53 P CB 1.097 31.553 31.700 -2.075 0.000 0.799 54 A N 4.756 126.950 122.820 -1.043 0.000 1.978 54 A HA -0.178 4.152 4.320 0.016 0.000 0.220 54 A C 2.058 179.079 177.584 -0.939 0.000 1.170 54 A CA 2.025 53.265 52.037 -1.328 0.000 0.636 54 A CB -1.421 16.485 19.000 -1.823 0.000 0.810 54 A HN 0.536 nan 8.150 nan 0.000 0.448 55 A N -1.716 120.681 122.820 -0.706 0.000 2.121 55 A HA 0.033 4.363 4.320 0.016 0.000 0.218 55 A C 1.622 179.210 177.584 0.006 0.000 1.154 55 A CA 1.022 52.865 52.037 -0.323 0.000 0.679 55 A CB -0.544 18.318 19.000 -0.230 0.000 0.795 55 A HN 0.572 nan 8.150 nan 0.000 0.458 56 Y N -0.763 119.400 120.300 -0.230 0.000 2.466 56 Y HA 0.277 4.838 4.550 0.018 0.000 0.272 56 Y C 0.813 176.685 175.900 -0.046 0.000 1.169 56 Y CA -0.548 57.537 58.100 -0.025 0.000 1.285 56 Y CB -0.986 37.447 38.460 -0.046 0.000 1.078 56 Y HN 0.218 nan 8.280 nan 0.000 0.523 57 V N -1.963 117.952 119.914 0.001 0.000 3.040 57 V HA 0.643 4.772 4.120 0.016 0.000 0.312 57 V C -0.684 175.431 176.094 0.035 0.000 1.115 57 V CA -1.554 60.766 62.300 0.034 0.000 0.998 57 V CB 2.988 34.866 31.823 0.092 0.000 1.042 57 V HN -0.041 nan 8.190 nan 0.000 0.433 58 K N 1.901 122.351 120.400 0.083 0.000 2.463 58 K HA 0.485 4.815 4.320 0.016 0.000 0.255 58 K C -0.539 176.144 176.600 0.139 0.000 0.942 58 K CA -0.685 55.661 56.287 0.099 0.000 0.814 58 K CB 1.750 34.273 32.500 0.039 0.000 1.122 58 K HN 0.854 nan 8.250 nan 0.000 0.425 59 K N 3.678 124.193 120.400 0.192 0.000 2.484 59 K HA 0.049 4.379 4.320 0.016 0.000 0.280 59 K C -0.186 176.455 176.600 0.068 0.000 1.013 59 K CA 0.178 56.543 56.287 0.130 0.000 1.029 59 K CB 0.426 32.992 32.500 0.110 0.000 0.902 59 K HN 0.476 nan 8.250 nan 0.000 0.481 60 L N 5.524 126.773 121.223 0.044 0.000 2.328 60 L HA 0.147 4.497 4.340 0.016 0.000 0.280 60 L C -0.157 176.722 176.870 0.015 0.000 1.111 60 L CA -0.313 54.542 54.840 0.026 0.000 0.909 60 L CB -0.421 41.650 42.059 0.020 0.000 1.277 60 L HN 0.777 nan 8.230 nan 0.000 0.433 61 D N 0.000 120.409 120.400 0.016 0.000 6.856 61 D HA 0.000 4.650 4.640 0.016 0.000 0.175 61 D CA 0.000 54.004 54.000 0.007 0.000 0.868 61 D CB 0.000 40.802 40.800 0.003 0.000 0.688 61 D HN 0.000 nan 8.370 nan 0.000 0.683