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 2pqh_1_B DATA FIRST_RESID 4 DATA SEQUENCE GKELVLALYD YQEKSPREVT MKKGDILTLL NSTNKDWWKV EVNDRQGFVP DATA SEQUENCE AAYVKKLDXX XXXXXXXXXX PPPVPPY 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.000 4 G HA3 0.000 3.982 3.960 0.037 0.000 0.000 4 G C 0.000 174.895 174.900 -0.008 0.000 0.000 4 G CA 0.000 45.097 45.100 -0.006 0.000 0.000 5 K N -0.464 119.929 120.400 -0.012 0.000 2.118 5 K HA 0.182 4.524 4.320 0.037 0.000 0.204 5 K C 0.475 177.066 176.600 -0.015 0.000 1.049 5 K CA 0.681 56.959 56.287 -0.016 0.000 1.016 5 K CB -0.160 32.326 32.500 -0.023 0.000 1.204 5 K HN 0.482 nan 8.250 nan 0.000 0.456 6 E N 1.198 121.385 120.200 -0.022 0.000 2.200 6 E HA 0.217 4.589 4.350 0.037 0.000 0.283 6 E C -1.400 175.196 176.600 -0.008 0.000 1.015 6 E CA -0.091 56.296 56.400 -0.022 0.000 0.819 6 E CB 0.752 30.425 29.700 -0.045 0.000 1.081 6 E HN 0.224 nan 8.360 nan 0.000 0.397 7 L N 4.547 125.773 121.223 0.006 0.000 2.325 7 L HA 0.603 4.965 4.340 0.037 0.000 0.278 7 L C -0.527 176.373 176.870 0.050 0.000 1.023 7 L CA -1.141 53.714 54.840 0.025 0.000 0.811 7 L CB 1.693 43.765 42.059 0.022 0.000 1.249 7 L HN 0.530 nan 8.230 nan 0.000 0.431 8 V N 0.679 120.636 119.914 0.072 0.000 2.960 8 V HA 0.673 4.815 4.120 0.037 0.000 0.315 8 V C -0.888 175.262 176.094 0.093 0.000 1.087 8 V CA -0.977 61.392 62.300 0.115 0.000 0.982 8 V CB 2.126 34.061 31.823 0.187 0.000 1.039 8 V HN 0.574 nan 8.190 nan 0.000 0.437 9 L N 2.924 124.204 121.223 0.094 0.000 2.319 9 L HA 0.885 5.247 4.340 0.037 0.000 0.281 9 L C 0.517 177.431 176.870 0.073 0.000 1.005 9 L CA -0.351 54.529 54.840 0.066 0.000 0.828 9 L CB 0.938 43.022 42.059 0.043 0.000 1.227 9 L HN 1.118 nan 8.230 nan 0.000 0.415 10 A N 5.446 128.311 122.820 0.075 0.000 2.515 10 A HA 0.213 4.555 4.320 0.037 0.000 0.263 10 A C 0.909 178.524 177.584 0.053 0.000 1.096 10 A CA 0.134 52.228 52.037 0.096 0.000 0.769 10 A CB -0.077 18.988 19.000 0.108 0.000 1.040 10 A HN 0.995 nan 8.150 nan 0.000 0.505 11 L N 2.117 123.382 121.223 0.070 0.000 2.049 11 L HA 0.056 4.418 4.340 0.037 0.000 0.203 11 L C 0.210 176.928 176.870 -0.254 0.000 1.074 11 L CA 1.052 55.853 54.840 -0.065 0.000 0.749 11 L CB -0.258 41.844 42.059 0.071 0.000 0.907 11 L HN 0.772 nan 8.230 nan 0.000 0.439 12 Y N -1.339 118.927 120.300 -0.056 0.000 2.598 12 Y HA 0.269 4.842 4.550 0.037 0.000 0.340 12 Y C -0.225 175.739 175.900 0.106 0.000 1.038 12 Y CA -1.817 56.247 58.100 -0.060 0.000 1.100 12 Y CB 0.835 39.125 38.460 -0.283 0.000 1.281 12 Y HN -0.095 nan 8.280 nan 0.000 0.488 13 D N 0.353 120.908 120.400 0.259 0.000 2.368 13 D HA 0.052 4.714 4.640 0.037 0.000 0.240 13 D C -1.237 175.324 176.300 0.435 0.000 1.169 13 D CA 0.526 54.682 54.000 0.260 0.000 0.906 13 D CB 0.632 41.524 40.800 0.154 0.000 1.187 13 D HN 0.456 nan 8.370 nan 0.000 0.435 14 Y N -0.071 120.358 120.300 0.215 0.000 2.441 14 Y HA 0.175 4.749 4.550 0.041 0.000 0.334 14 Y C -1.073 174.876 175.900 0.081 0.000 1.061 14 Y CA -0.711 57.485 58.100 0.160 0.000 1.032 14 Y CB 1.502 39.996 38.460 0.056 0.000 1.266 14 Y HN 0.123 nan 8.280 nan 0.000 0.441 15 Q N 4.916 124.332 119.800 -0.641 0.000 2.282 15 Q HA 0.206 4.568 4.340 0.037 0.000 0.260 15 Q C -0.660 175.034 176.000 -0.511 0.000 0.964 15 Q CA -0.782 54.780 55.803 -0.403 0.000 0.880 15 Q CB 1.837 30.412 28.738 -0.273 0.000 1.286 15 Q HN 0.868 nan 8.270 nan 0.000 0.445 16 E N 2.180 122.307 120.200 -0.121 0.000 2.373 16 E HA 0.074 4.446 4.350 0.037 0.000 0.267 16 E C -0.477 176.084 176.600 -0.066 0.000 1.032 16 E CA 0.071 56.480 56.400 0.015 0.000 0.889 16 E CB 0.916 30.656 29.700 0.067 0.000 0.984 16 E HN 0.477 nan 8.360 nan 0.000 0.425 17 K N 0.925 121.303 120.400 -0.036 0.000 2.450 17 K HA 0.115 4.457 4.320 0.037 0.000 0.206 17 K C -0.172 176.306 176.600 -0.202 0.000 1.148 17 K CA 0.142 56.363 56.287 -0.111 0.000 1.014 17 K CB 0.960 33.396 32.500 -0.108 0.000 0.966 17 K HN 0.670 nan 8.250 nan 0.000 0.566 18 S N -0.400 115.173 115.700 -0.212 0.000 2.588 18 S HA 0.354 4.846 4.470 0.037 0.000 0.275 18 S C -2.627 171.904 174.600 -0.114 0.000 1.130 18 S CA -1.309 56.769 58.200 -0.204 0.000 0.855 18 S CB 1.982 64.974 63.200 -0.346 0.000 1.116 18 S HN -0.277 nan 8.310 nan 0.000 0.472 19 P HA -0.134 nan 4.420 nan 0.000 0.218 19 P C 1.255 178.540 177.300 -0.024 0.000 1.146 19 P CA 1.016 64.093 63.100 -0.040 0.000 0.813 19 P CB -0.052 31.629 31.700 -0.032 0.000 0.778 20 R N -0.250 120.224 120.500 -0.044 0.000 2.313 20 R HA 0.107 4.469 4.340 0.037 0.000 0.199 20 R C 0.028 176.395 176.300 0.113 0.000 0.958 20 R CA 0.331 56.457 56.100 0.043 0.000 1.047 20 R CB -0.255 30.055 30.300 0.017 0.000 0.955 20 R HN 0.223 nan 8.270 nan 0.000 0.481 21 E N 1.035 121.261 120.200 0.042 0.000 2.242 21 E HA 0.308 4.680 4.350 0.037 0.000 0.275 21 E C -0.994 175.683 176.600 0.128 0.000 1.002 21 E CA -0.898 55.571 56.400 0.116 0.000 0.841 21 E CB 2.601 32.381 29.700 0.133 0.000 1.109 21 E HN -0.116 nan 8.360 nan 0.000 0.394 22 V N 2.104 122.117 119.914 0.164 0.000 2.472 22 V HA 0.180 4.322 4.120 0.037 0.000 0.290 22 V C 0.030 176.246 176.094 0.203 0.000 1.037 22 V CA -0.480 61.901 62.300 0.136 0.000 0.908 22 V CB 1.917 33.797 31.823 0.094 0.000 0.985 22 V HN 0.699 nan 8.190 nan 0.000 0.454 23 T N 7.581 122.221 114.554 0.144 0.000 2.780 23 T HA 0.596 4.968 4.350 0.037 0.000 0.294 23 T C -0.090 174.697 174.700 0.144 0.000 0.949 23 T CA -0.132 62.055 62.100 0.145 0.000 1.074 23 T CB 0.378 69.285 68.868 0.066 0.000 0.910 23 T HN 0.639 nan 8.240 nan 0.000 0.501 24 M N 1.808 121.525 119.600 0.194 0.000 2.755 24 M HA 0.712 5.214 4.480 0.037 0.000 0.298 24 M C -0.837 175.558 176.300 0.158 0.000 1.251 24 M CA -1.255 54.144 55.300 0.165 0.000 0.817 24 M CB 2.188 34.897 32.600 0.182 0.000 1.760 24 M HN 0.141 nan 8.290 nan 0.000 0.473 25 K N 0.710 121.184 120.400 0.124 0.000 2.444 25 K HA 0.436 4.778 4.320 0.037 0.000 0.252 25 K C -1.434 175.220 176.600 0.090 0.000 0.993 25 K CA -0.992 55.358 56.287 0.104 0.000 0.847 25 K CB 3.088 35.627 32.500 0.066 0.000 1.340 25 K HN 0.688 nan 8.250 nan 0.000 0.446 26 K N 0.294 120.732 120.400 0.064 0.000 2.412 26 K HA 0.121 4.463 4.320 0.037 0.000 0.281 26 K C 0.510 177.113 176.600 0.005 0.000 1.027 26 K CA 1.298 57.593 56.287 0.013 0.000 0.989 26 K CB 0.222 32.691 32.500 -0.053 0.000 0.935 26 K HN 0.771 nan 8.250 nan 0.000 0.475 27 G N 3.306 112.106 108.800 0.001 0.000 2.391 27 G HA2 -0.207 3.775 3.960 0.037 0.000 0.204 27 G HA3 -0.207 3.775 3.960 0.037 0.000 0.204 27 G C -0.614 174.297 174.900 0.019 0.000 1.012 27 G CA -0.092 45.010 45.100 0.003 0.000 0.651 27 G HN 0.711 nan 8.290 nan 0.000 0.494 28 D N 1.029 121.450 120.400 0.035 0.000 2.488 28 D HA 0.444 5.106 4.640 0.037 0.000 0.238 28 D C 0.318 176.644 176.300 0.043 0.000 1.138 28 D CA 0.542 54.568 54.000 0.043 0.000 0.873 28 D CB 0.904 41.740 40.800 0.061 0.000 1.183 28 D HN 0.317 nan 8.370 nan 0.000 0.458 29 I N 2.767 123.359 120.570 0.037 0.000 2.354 29 I HA 0.271 4.463 4.170 0.037 0.000 0.292 29 I C -0.616 175.525 176.117 0.039 0.000 0.989 29 I CA -0.460 60.862 61.300 0.037 0.000 1.188 29 I CB 1.028 39.044 38.000 0.027 0.000 1.342 29 I HN 0.105 nan 8.210 nan 0.000 0.457 30 L N 5.117 126.369 121.223 0.048 0.000 2.362 30 L HA 0.554 4.916 4.340 0.037 0.000 0.271 30 L C 0.184 177.076 176.870 0.038 0.000 1.002 30 L CA -0.444 54.423 54.840 0.046 0.000 0.818 30 L CB 1.941 44.039 42.059 0.065 0.000 1.298 30 L HN 0.425 nan 8.230 nan 0.000 0.420 31 T N 2.848 117.415 114.554 0.021 0.000 2.851 31 T HA 0.352 4.724 4.350 0.037 0.000 0.298 31 T C -0.253 174.451 174.700 0.007 0.000 0.977 31 T CA -0.117 61.988 62.100 0.008 0.000 1.126 31 T CB 0.500 69.366 68.868 -0.004 0.000 0.916 31 T HN 0.326 nan 8.240 nan 0.000 0.529 32 L N 4.782 126.005 121.223 -0.000 0.000 2.331 32 L HA 0.359 4.721 4.340 0.037 0.000 0.278 32 L C 0.375 177.212 176.870 -0.055 0.000 1.106 32 L CA 0.258 55.087 54.840 -0.017 0.000 0.824 32 L CB 0.302 42.332 42.059 -0.047 0.000 1.142 32 L HN 0.700 nan 8.230 nan 0.000 0.443 33 L N 4.039 125.219 121.223 -0.071 0.000 2.642 33 L HA 0.395 4.757 4.340 0.037 0.000 0.233 33 L C 0.295 177.105 176.870 -0.100 0.000 1.077 33 L CA -0.038 54.750 54.840 -0.086 0.000 0.879 33 L CB 0.086 42.087 42.059 -0.098 0.000 1.151 33 L HN 0.671 nan 8.230 nan 0.000 0.495 34 N N -0.542 118.089 118.700 -0.115 0.000 2.666 34 N HA 0.079 4.841 4.740 0.037 0.000 0.260 34 N C -0.776 174.602 175.510 -0.221 0.000 1.077 34 N CA 0.235 53.209 53.050 -0.127 0.000 1.026 34 N CB 1.826 40.293 38.487 -0.033 0.000 1.653 34 N HN -0.110 nan 8.380 nan 0.000 0.533 35 S N -0.058 115.386 115.700 -0.428 0.000 2.711 35 S HA 0.086 4.578 4.470 0.037 0.000 0.247 35 S C 1.115 175.511 174.600 -0.341 0.000 1.079 35 S CA -0.267 57.364 58.200 -0.948 0.000 1.050 35 S CB -0.155 62.160 63.200 -1.475 0.000 0.885 35 S HN 0.606 nan 8.310 nan 0.000 0.498 36 T N -1.629 112.888 114.554 -0.062 0.000 3.057 36 T HA 0.137 4.509 4.350 0.037 0.000 0.254 36 T C 0.684 175.474 174.700 0.151 0.000 1.094 36 T CA -0.173 61.947 62.100 0.033 0.000 1.088 36 T CB -0.279 68.607 68.868 0.030 0.000 0.934 36 T HN 0.417 nan 8.240 nan 0.000 0.497 37 N N 1.579 120.439 118.700 0.265 0.000 2.530 37 N HA 0.131 4.893 4.740 0.037 0.000 0.277 37 N C 0.932 176.693 175.510 0.418 0.000 1.168 37 N CA -0.158 53.090 53.050 0.329 0.000 0.979 37 N CB 1.721 40.434 38.487 0.376 0.000 1.141 37 N HN 0.294 nan 8.380 nan 0.000 0.459 38 K N 2.373 122.937 120.400 0.272 0.000 2.031 38 K HA -0.073 4.269 4.320 0.037 0.000 0.205 38 K C 0.474 177.118 176.600 0.073 0.000 1.049 38 K CA 1.224 57.628 56.287 0.195 0.000 0.939 38 K CB 0.101 32.670 32.500 0.114 0.000 0.717 38 K HN 0.509 nan 8.250 nan 0.000 0.438 39 D N -0.565 119.854 120.400 0.031 0.000 2.149 39 D HA -0.021 4.641 4.640 0.037 0.000 0.206 39 D C -0.038 176.022 176.300 -0.399 0.000 0.967 39 D CA 0.842 54.710 54.000 -0.220 0.000 0.848 39 D CB 0.131 40.821 40.800 -0.184 0.000 0.998 39 D HN 0.167 nan 8.370 nan 0.000 0.474 40 W N -0.172 121.133 121.300 0.008 0.000 2.666 40 W HA 0.396 5.069 4.660 0.022 0.000 0.334 40 W C -0.512 176.236 176.519 0.381 0.000 1.051 40 W CA -0.978 56.410 57.345 0.071 0.000 1.224 40 W CB 0.810 30.343 29.460 0.123 0.000 1.405 40 W HN -0.216 nan 8.180 nan 0.000 0.513 41 W N 1.971 123.481 121.300 0.350 0.000 2.689 41 W HA 0.459 5.131 4.660 0.019 0.000 0.340 41 W C -0.250 176.330 176.519 0.101 0.000 1.060 41 W CA -2.419 55.057 57.345 0.218 0.000 1.218 41 W CB 1.378 30.896 29.460 0.097 0.000 1.410 41 W HN 0.142 nan 8.180 nan 0.000 0.528 42 K N 2.432 122.884 120.400 0.087 0.000 2.258 42 K HA 0.463 4.805 4.320 0.037 0.000 0.284 42 K C -0.254 176.262 176.600 -0.141 0.000 1.051 42 K CA -0.115 55.938 56.287 -0.389 0.000 0.923 42 K CB 0.691 32.837 32.500 -0.589 0.000 1.046 42 K HN 0.371 nan 8.250 nan 0.000 0.474 43 V N -0.120 119.716 119.914 -0.130 0.000 3.145 43 V HA 0.594 4.736 4.120 0.037 0.000 0.311 43 V C -0.989 175.067 176.094 -0.063 0.000 1.238 43 V CA -0.893 61.381 62.300 -0.044 0.000 1.066 43 V CB 1.855 33.698 31.823 0.032 0.000 1.144 43 V HN 0.828 nan 8.190 nan 0.000 0.465 44 E N 0.055 120.239 120.200 -0.026 0.000 2.265 44 E HA 0.635 5.007 4.350 0.037 0.000 0.262 44 E C -1.863 174.737 176.600 0.000 0.000 0.889 44 E CA -0.370 56.017 56.400 -0.022 0.000 0.789 44 E CB 2.329 32.014 29.700 -0.025 0.000 1.221 44 E HN 0.651 nan 8.360 nan 0.000 0.414 45 V N 4.024 123.941 119.914 0.005 0.000 2.667 45 V HA 0.120 4.262 4.120 0.037 0.000 0.308 45 V C 0.842 176.941 176.094 0.009 0.000 1.048 45 V CA -0.414 61.895 62.300 0.015 0.000 0.928 45 V CB 1.596 33.435 31.823 0.027 0.000 1.004 45 V HN 0.975 nan 8.190 nan 0.000 0.444 46 N N 3.662 122.368 118.700 0.009 0.000 1.596 46 N HA -0.336 4.426 4.740 0.037 0.000 0.137 46 N C 0.171 175.682 175.510 0.003 0.000 0.235 46 N CA 2.585 55.639 53.050 0.007 0.000 1.299 46 N CB -0.660 37.833 38.487 0.009 0.000 1.306 46 N HN 0.787 nan 8.380 nan 0.000 0.455 47 D N -0.354 120.047 120.400 0.003 0.000 2.945 47 D HA 0.369 5.031 4.640 0.037 0.000 0.369 47 D C -0.854 175.446 176.300 -0.001 0.000 1.294 47 D CA -0.344 53.655 54.000 -0.001 0.000 0.778 47 D CB 0.443 41.243 40.800 -0.000 0.000 1.188 47 D HN 0.348 nan 8.370 nan 0.000 0.479 48 R N 0.610 121.109 120.500 -0.001 0.000 2.621 48 R HA 0.618 4.980 4.340 0.037 0.000 0.292 48 R C -0.658 175.632 176.300 -0.017 0.000 0.969 48 R CA -0.826 55.272 56.100 -0.003 0.000 0.887 48 R CB 2.156 32.461 30.300 0.008 0.000 1.180 48 R HN 0.023 nan 8.270 nan 0.000 0.450 49 Q N 0.978 120.759 119.800 -0.031 0.000 2.304 49 Q HA 0.682 5.044 4.340 0.037 0.000 0.270 49 Q C -0.576 175.366 176.000 -0.097 0.000 1.035 49 Q CA -0.971 54.790 55.803 -0.070 0.000 0.781 49 Q CB 2.845 31.536 28.738 -0.078 0.000 1.261 49 Q HN 0.859 nan 8.270 nan 0.000 0.444 50 G N 1.232 109.934 108.800 -0.164 0.000 2.554 50 G HA2 0.607 4.589 3.960 0.037 0.000 0.306 50 G HA3 0.607 4.589 3.960 0.037 0.000 0.306 50 G C -1.942 172.798 174.900 -0.267 0.000 1.320 50 G CA -0.628 44.384 45.100 -0.146 0.000 0.800 50 G HN 0.335 nan 8.290 nan 0.000 0.481 51 F N -0.033 119.932 119.950 0.025 0.000 2.458 51 F HA 0.710 5.256 4.527 0.033 0.000 0.330 51 F C 0.529 176.412 175.800 0.138 0.000 1.082 51 F CA -0.574 57.477 58.000 0.085 0.000 0.995 51 F CB 2.469 41.447 39.000 -0.038 0.000 1.170 51 F HN 0.401 nan 8.300 nan 0.000 0.478 52 V N 0.132 120.245 119.914 0.333 0.000 2.971 52 V HA 0.626 4.768 4.120 0.037 0.000 0.309 52 V C -2.951 173.033 176.094 -0.183 0.000 1.130 52 V CA -2.948 59.341 62.300 -0.018 0.000 0.964 52 V CB 1.779 33.579 31.823 -0.037 0.000 1.029 52 V HN 0.433 nan 8.190 nan 0.000 0.427 53 P HA 0.202 nan 4.420 nan 0.000 0.267 53 P C 0.933 177.899 177.300 -0.556 0.000 1.209 53 P CA 0.733 63.293 63.100 -0.900 0.000 0.763 53 P CB 1.153 32.091 31.700 -1.270 0.000 0.816 54 A N 5.301 127.718 122.820 -0.672 0.000 1.896 54 A HA -0.291 4.051 4.320 0.037 0.000 0.220 54 A C 2.193 179.352 177.584 -0.709 0.000 1.206 54 A CA 2.697 54.093 52.037 -1.068 0.000 0.647 54 A CB -1.730 16.618 19.000 -1.087 0.000 0.828 54 A HN 0.547 nan 8.150 nan 0.000 0.455 55 A N -2.446 120.138 122.820 -0.393 0.000 2.131 55 A HA -0.068 4.274 4.320 0.037 0.000 0.220 55 A C 1.807 179.364 177.584 -0.046 0.000 1.158 55 A CA 1.558 53.484 52.037 -0.186 0.000 0.665 55 A CB -0.668 18.250 19.000 -0.137 0.000 0.795 55 A HN 0.625 nan 8.150 nan 0.000 0.460 56 Y N -0.954 119.192 120.300 -0.257 0.000 2.466 56 Y HA 0.275 4.847 4.550 0.035 0.000 0.272 56 Y C 0.707 176.602 175.900 -0.009 0.000 1.169 56 Y CA -0.112 57.943 58.100 -0.075 0.000 1.285 56 Y CB -0.011 38.387 38.460 -0.103 0.000 1.078 56 Y HN 0.223 nan 8.280 nan 0.000 0.523 57 V N -1.915 118.022 119.914 0.037 0.000 3.049 57 V HA 0.625 4.767 4.120 0.037 0.000 0.309 57 V C -0.834 175.308 176.094 0.079 0.000 1.148 57 V CA -1.604 60.742 62.300 0.076 0.000 0.990 57 V CB 2.404 34.300 31.823 0.121 0.000 1.039 57 V HN 0.024 nan 8.190 nan 0.000 0.430 58 K N 2.034 122.506 120.400 0.120 0.000 2.316 58 K HA 0.647 4.989 4.320 0.037 0.000 0.251 58 K C -0.768 175.934 176.600 0.170 0.000 0.934 58 K CA -0.782 55.588 56.287 0.138 0.000 0.802 58 K CB 2.469 35.018 32.500 0.082 0.000 1.171 58 K HN 0.816 nan 8.250 nan 0.000 0.426 59 K N 3.418 123.936 120.400 0.196 0.000 2.218 59 K HA 0.307 4.649 4.320 0.037 0.000 0.276 59 K C -1.033 175.616 176.600 0.082 0.000 1.022 59 K CA -0.525 55.847 56.287 0.142 0.000 0.946 59 K CB 0.508 33.082 32.500 0.123 0.000 1.000 59 K HN 0.528 nan 8.250 nan 0.000 0.468 60 L N 2.149 123.407 121.223 0.057 0.000 2.342 60 L HA 0.686 5.048 4.340 0.037 0.000 0.271 60 L C -0.609 176.275 176.870 0.022 0.000 1.008 60 L CA -0.729 54.133 54.840 0.037 0.000 0.818 60 L CB 2.041 44.120 42.059 0.033 0.000 1.296 60 L HN 0.757 nan 8.230 nan 0.000 0.427 75 P HA -0.035 nan 4.420 nan 0.000 0.027 75 P C -2.839 174.370 177.300 -0.152 0.000 0.909 75 P CA -0.133 62.654 63.100 -0.521 0.000 1.032 75 P CB -1.358 30.119 31.700 -0.372 0.000 1.891 76 P HA 0.143 nan 4.420 nan 0.000 0.271 76 P C 0.181 177.519 177.300 0.063 0.000 1.218 76 P CA -0.183 62.914 63.100 -0.004 0.000 0.780 76 P CB 0.652 32.329 31.700 -0.040 0.000 0.901 77 V N 1.777 121.743 119.914 0.085 0.000 2.364 77 V HA 0.475 4.617 4.120 0.037 0.000 0.272 77 V C -1.954 174.116 176.094 -0.041 0.000 1.036 77 V CA -1.900 60.403 62.300 0.005 0.000 0.880 77 V CB 0.401 32.312 31.823 0.147 0.000 0.991 77 V HN 0.441 nan 8.190 nan 0.000 0.460 78 P HA 0.497 nan 4.420 nan 0.000 0.306 78 P C -2.827 174.522 177.300 0.081 0.000 1.301 78 P CA -1.041 61.982 63.100 -0.129 0.000 0.744 78 P CB -0.584 30.943 31.700 -0.288 0.000 1.400 79 P HA 0.225 nan 4.420 nan 0.000 0.292 79 P C -1.472 176.205 177.300 0.628 0.000 1.308 79 P CA -0.930 62.254 63.100 0.139 0.000 0.933 79 P CB 0.970 32.641 31.700 -0.049 0.000 1.217 80 Y N 0.000 120.521 120.300 0.368 0.000 0.000 80 Y HA 0.000 4.570 4.550 0.033 0.000 0.000 80 Y CA 0.000 58.164 58.100 0.106 0.000 0.000 80 Y CB 0.000 38.438 38.460 -0.037 0.000 0.000 80 Y HN 0.000 nan 8.280 nan 0.000 0.000