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 1ydl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHGTRKGXLI ECDPAXKQFL LYLDESNALG KKFIIQDIDD THVFVIAELV DATA SEQUENCE NVLQERVGEL XDQNAFSLTQ K 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.581 174.600 -0.031 0.000 0.000 1 S CA 0.000 58.092 58.200 -0.179 0.000 0.000 1 S CB 0.000 63.119 63.200 -0.135 0.000 0.000 2 H N 0.975 120.041 119.070 -0.008 0.000 2.348 2 H HA 0.355 4.911 4.556 0.000 0.000 0.306 2 H C 1.263 176.589 175.328 -0.003 0.000 1.034 2 H CA 0.551 56.596 56.048 -0.005 0.000 1.395 2 H CB -0.671 29.087 29.762 -0.005 0.000 1.495 2 H HN 0.662 nan 8.280 nan 0.000 0.616 3 G N 1.589 110.409 108.800 0.033 0.000 2.343 3 G HA2 0.481 4.441 3.960 0.000 0.000 0.319 3 G HA3 0.481 4.441 3.960 0.000 0.000 0.319 3 G C -0.471 174.412 174.900 -0.029 0.000 1.126 3 G CA -0.095 45.014 45.100 0.015 0.000 0.889 3 G HN 0.472 nan 8.290 nan 0.000 0.457 4 T N -0.881 113.672 114.554 -0.002 0.000 2.956 4 T HA 0.737 5.087 4.350 0.000 0.000 0.312 4 T C -0.938 173.786 174.700 0.040 0.000 1.151 4 T CA -1.065 61.032 62.100 -0.006 0.000 1.024 4 T CB 2.638 71.501 68.868 -0.008 0.000 1.140 4 T HN 0.664 nan 8.240 nan 0.000 0.473 5 R N 1.217 121.759 120.500 0.071 0.000 2.522 5 R HA 0.509 4.849 4.340 0.000 0.000 0.283 5 R C -1.421 175.045 176.300 0.277 0.000 1.074 5 R CA -0.601 55.601 56.100 0.170 0.000 0.925 5 R CB 1.405 31.855 30.300 0.249 0.000 1.205 5 R HN 0.785 nan 8.270 nan 0.000 0.436 6 K N 1.773 122.299 120.400 0.209 0.000 2.249 6 K HA 0.701 5.021 4.320 0.000 0.000 0.280 6 K C -0.096 176.621 176.600 0.195 0.000 1.033 6 K CA 0.177 56.590 56.287 0.210 0.000 0.946 6 K CB 1.581 34.142 32.500 0.102 0.000 1.005 6 K HN 0.811 nan 8.250 nan 0.000 0.469 10 I N 3.372 124.034 120.570 0.153 0.000 2.530 10 I HA 0.543 4.713 4.170 0.000 0.000 0.297 10 I C -0.605 175.507 176.117 -0.008 0.000 1.011 10 I CA -0.558 60.781 61.300 0.066 0.000 1.107 10 I CB 2.121 40.152 38.000 0.052 0.000 1.285 10 I HN 0.671 nan 8.210 nan 0.000 0.436 11 E N 6.435 126.575 120.200 -0.099 0.000 2.191 11 E HA 0.600 4.950 4.350 0.000 0.000 0.263 11 E C -1.575 174.905 176.600 -0.199 0.000 0.881 11 E CA -0.490 55.721 56.400 -0.315 0.000 0.757 11 E CB 1.824 31.365 29.700 -0.266 0.000 1.147 11 E HN 0.833 nan 8.360 nan 0.000 0.414 12 C N 1.391 120.562 119.300 -0.215 0.000 3.311 12 C HA 0.495 4.955 4.460 0.000 0.000 0.325 12 C C -0.351 174.552 174.990 -0.145 0.000 1.352 12 C CA -1.069 57.863 59.018 -0.143 0.000 1.308 12 C CB 0.178 27.852 27.740 -0.109 0.000 1.619 12 C HN 0.928 nan 8.230 nan 0.000 0.469 13 D N 1.641 121.963 120.400 -0.130 0.000 2.370 13 D HA 0.201 4.841 4.640 0.000 0.000 0.235 13 D C -1.186 175.026 176.300 -0.147 0.000 1.228 13 D CA -0.380 53.544 54.000 -0.126 0.000 0.884 13 D CB 0.163 40.889 40.800 -0.124 0.000 1.201 13 D HN 0.495 nan 8.370 nan 0.000 0.456 14 P HA -0.142 nan 4.420 nan 0.000 0.220 14 P C 0.480 177.672 177.300 -0.181 0.000 1.148 14 P CA 1.095 64.133 63.100 -0.103 0.000 0.803 14 P CB -0.139 31.528 31.700 -0.055 0.000 0.782 18 Q N 0.451 120.268 119.800 0.028 0.000 2.167 18 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 18 Q C 1.786 178.036 176.000 0.417 0.000 0.970 18 Q CA 1.198 57.119 55.803 0.197 0.000 0.855 18 Q CB -0.102 28.763 28.738 0.211 0.000 0.911 18 Q HN 0.250 nan 8.270 nan 0.000 0.438 19 F N 0.471 120.473 119.950 0.088 0.000 2.186 19 F HA -0.079 4.448 4.527 0.000 0.000 0.299 19 F C 2.257 178.192 175.800 0.225 0.000 1.090 19 F CA 0.354 58.425 58.000 0.118 0.000 1.307 19 F CB -1.169 37.865 39.000 0.057 0.000 1.019 19 F HN 0.012 nan 8.300 nan 0.000 0.489 20 L N -0.609 120.851 121.223 0.395 0.000 2.046 20 L HA -0.212 4.129 4.340 0.000 0.000 0.208 20 L C 2.496 179.556 176.870 0.317 0.000 1.077 20 L CA 1.031 56.132 54.840 0.436 0.000 0.747 20 L CB -0.876 41.407 42.059 0.373 0.000 0.896 20 L HN 0.104 nan 8.230 nan 0.000 0.432 21 L N -1.285 120.058 121.223 0.200 0.000 2.079 21 L HA -0.277 4.063 4.340 0.000 0.000 0.210 21 L C 2.662 179.603 176.870 0.119 0.000 1.081 21 L CA 1.442 56.335 54.840 0.088 0.000 0.752 21 L CB -0.613 41.505 42.059 0.098 0.000 0.896 21 L HN 0.260 nan 8.230 nan 0.000 0.433 22 Y N 0.379 120.740 120.300 0.102 0.000 2.242 22 Y HA -0.189 4.362 4.550 0.001 0.000 0.291 22 Y C 2.289 178.238 175.900 0.082 0.000 1.137 22 Y CA 1.335 59.479 58.100 0.074 0.000 1.181 22 Y CB -0.085 38.416 38.460 0.067 0.000 0.989 22 Y HN -0.009 nan 8.280 nan 0.000 0.527 23 L N 0.166 121.556 121.223 0.278 0.000 2.093 23 L HA -0.206 4.134 4.340 0.000 0.000 0.208 23 L C 2.422 179.383 176.870 0.152 0.000 1.085 23 L CA 1.789 56.775 54.840 0.242 0.000 0.755 23 L CB -0.659 41.673 42.059 0.455 0.000 0.904 23 L HN 0.370 nan 8.230 nan 0.000 0.435 24 D N 0.267 120.672 120.400 0.009 0.000 2.097 24 D HA -0.196 4.444 4.640 0.000 0.000 0.197 24 D C 1.822 178.010 176.300 -0.187 0.000 0.984 24 D CA 1.251 55.066 54.000 -0.308 0.000 0.826 24 D CB 0.188 40.527 40.800 -0.768 0.000 0.973 24 D HN 0.408 nan 8.370 nan 0.000 0.460 25 E N 0.168 120.266 120.200 -0.170 0.000 2.110 25 E HA -0.125 4.225 4.350 0.000 0.000 0.193 25 E C 2.071 178.569 176.600 -0.170 0.000 0.988 25 E CA 1.269 57.579 56.400 -0.150 0.000 0.804 25 E CB -0.032 29.594 29.700 -0.124 0.000 0.745 25 E HN 0.270 nan 8.360 nan 0.000 0.458 26 S N 0.312 115.857 115.700 -0.258 0.000 2.593 26 S HA 0.016 4.486 4.470 0.000 0.000 0.217 26 S C 0.622 175.140 174.600 -0.136 0.000 0.966 26 S CA -0.225 57.820 58.200 -0.258 0.000 0.914 26 S CB 0.054 62.953 63.200 -0.501 0.000 0.776 26 S HN 0.122 nan 8.310 nan 0.000 0.523 27 N N 1.027 119.680 118.700 -0.079 0.000 2.721 27 N HA -0.206 4.534 4.740 0.000 0.000 0.249 27 N C 0.846 176.361 175.510 0.008 0.000 1.072 27 N CA 0.775 53.819 53.050 -0.011 0.000 0.710 27 N CB -1.487 36.989 38.487 -0.019 0.000 0.993 27 N HN 0.710 nan 8.380 nan 0.000 0.547 28 A N -0.417 122.410 122.820 0.011 0.000 2.125 28 A HA -0.033 4.288 4.320 0.000 0.000 0.219 28 A C 1.995 179.609 177.584 0.049 0.000 1.156 28 A CA 0.896 52.950 52.037 0.030 0.000 0.671 28 A CB -0.033 19.001 19.000 0.058 0.000 0.794 28 A HN 0.423 nan 8.150 nan 0.000 0.459 29 L N -1.958 119.310 121.223 0.075 0.000 2.667 29 L HA 0.295 4.635 4.340 0.000 0.000 0.232 29 L C 1.676 178.573 176.870 0.044 0.000 1.138 29 L CA 0.439 55.309 54.840 0.051 0.000 0.921 29 L CB -0.037 42.050 42.059 0.046 0.000 1.180 29 L HN 0.522 nan 8.230 nan 0.000 0.487 30 G N 1.262 110.087 108.800 0.041 0.000 2.268 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 30 G C 0.261 175.182 174.900 0.035 0.000 1.010 30 G CA 0.470 45.587 45.100 0.029 0.000 0.618 30 G HN 0.482 nan 8.290 nan 0.000 0.516 31 K N -0.614 119.823 120.400 0.063 0.000 2.575 31 K HA 0.668 4.988 4.320 0.000 0.000 0.279 31 K C -0.807 175.863 176.600 0.117 0.000 0.969 31 K CA -1.355 54.971 56.287 0.065 0.000 0.868 31 K CB 1.368 33.900 32.500 0.053 0.000 1.457 31 K HN -0.029 nan 8.250 nan 0.000 0.426 32 K N 1.506 121.941 120.400 0.058 0.000 2.355 32 K HA 0.114 4.434 4.320 0.000 0.000 0.270 32 K C 0.320 176.979 176.600 0.098 0.000 1.003 32 K CA 0.039 56.329 56.287 0.005 0.000 0.957 32 K CB -0.072 32.393 32.500 -0.057 0.000 0.939 32 K HN 0.788 nan 8.250 nan 0.000 0.482 33 F N -1.196 118.741 119.950 -0.022 0.000 2.871 33 F HA 0.401 4.927 4.527 -0.000 0.000 0.344 33 F C 0.291 176.064 175.800 -0.044 0.000 1.078 33 F CA -0.633 57.345 58.000 -0.036 0.000 1.149 33 F CB 0.188 39.169 39.000 -0.032 0.000 1.087 33 F HN 0.140 nan 8.300 nan 0.000 0.557 34 I N 2.664 122.978 120.570 -0.426 0.000 2.337 34 I HA 0.193 4.363 4.170 0.000 0.000 0.291 34 I C 0.799 176.855 176.117 -0.102 0.000 1.046 34 I CA -0.222 60.923 61.300 -0.257 0.000 1.324 34 I CB 1.494 39.279 38.000 -0.358 0.000 1.409 34 I HN 0.242 nan 8.210 nan 0.000 0.494 35 I N 4.399 124.954 120.570 -0.025 0.000 2.585 35 I HA -0.015 4.155 4.170 0.000 0.000 0.254 35 I C 0.826 177.010 176.117 0.112 0.000 1.129 35 I CA 0.760 62.090 61.300 0.049 0.000 1.455 35 I CB 0.157 38.209 38.000 0.087 0.000 1.111 35 I HN 0.620 nan 8.210 nan 0.000 0.433 36 Q N 0.341 120.234 119.800 0.156 0.000 2.352 36 Q HA 0.165 4.505 4.340 0.000 0.000 0.270 36 Q C -1.604 174.465 176.000 0.115 0.000 1.006 36 Q CA -0.627 55.255 55.803 0.131 0.000 0.880 36 Q CB 2.169 31.000 28.738 0.155 0.000 1.392 36 Q HN -0.025 nan 8.270 nan 0.000 0.401 37 D N 2.534 122.973 120.400 0.065 0.000 2.304 37 D HA 0.384 5.024 4.640 0.000 0.000 0.247 37 D C 0.072 176.412 176.300 0.067 0.000 1.089 37 D CA 0.182 54.220 54.000 0.062 0.000 0.910 37 D CB 0.978 41.800 40.800 0.036 0.000 1.199 37 D HN 0.647 nan 8.370 nan 0.000 0.426 38 I N 0.507 121.125 120.570 0.081 0.000 3.882 38 I HA 0.165 4.335 4.170 0.000 0.000 0.252 38 I C 0.512 176.663 176.117 0.058 0.000 1.087 38 I CA -0.431 60.906 61.300 0.063 0.000 1.764 38 I CB 0.164 38.212 38.000 0.080 0.000 1.620 38 I HN 0.309 nan 8.210 nan 0.000 0.437 39 D N 0.506 120.970 120.400 0.107 0.000 2.650 39 D HA 0.099 4.739 4.640 0.000 0.000 0.255 39 D C -0.214 176.150 176.300 0.107 0.000 1.135 39 D CA -0.163 53.902 54.000 0.108 0.000 1.099 39 D CB 1.364 42.267 40.800 0.172 0.000 1.273 39 D HN 0.293 nan 8.370 nan 0.000 0.628 40 D N -1.664 118.790 120.400 0.089 0.000 2.363 40 D HA -0.093 4.548 4.640 0.000 0.000 0.220 40 D C 0.795 177.115 176.300 0.033 0.000 0.994 40 D CA 0.749 54.781 54.000 0.053 0.000 0.890 40 D CB 0.095 40.917 40.800 0.036 0.000 0.906 40 D HN 0.332 nan 8.370 nan 0.000 0.530 41 T N -3.491 111.100 114.554 0.061 0.000 3.209 41 T HA 0.228 4.578 4.350 0.000 0.000 0.295 41 T C -0.302 174.248 174.700 -0.251 0.000 0.977 41 T CA -0.551 61.505 62.100 -0.073 0.000 0.922 41 T CB -0.257 68.550 68.868 -0.101 0.000 1.152 41 T HN 0.040 nan 8.240 nan 0.000 0.527 42 H N -0.087 118.999 119.070 0.025 0.000 2.771 42 H HA 0.785 5.342 4.556 0.000 0.000 0.361 42 H C -1.434 173.933 175.328 0.066 0.000 1.108 42 H CA -0.729 55.346 56.048 0.045 0.000 1.201 42 H CB 2.364 32.149 29.762 0.039 0.000 1.681 42 H HN 0.176 nan 8.280 nan 0.000 0.534 43 V N 4.252 124.286 119.914 0.201 0.000 2.851 43 V HA 0.359 4.479 4.120 0.000 0.000 0.307 43 V C -1.588 174.656 176.094 0.250 0.000 1.129 43 V CA -0.807 61.604 62.300 0.186 0.000 0.932 43 V CB 1.563 33.467 31.823 0.134 0.000 1.024 43 V HN 0.732 nan 8.190 nan 0.000 0.426 44 F N 7.663 127.657 119.950 0.073 0.000 2.391 44 F HA 0.717 5.244 4.527 -0.000 0.000 0.359 44 F C -0.013 175.832 175.800 0.076 0.000 1.122 44 F CA -0.259 57.781 58.000 0.067 0.000 1.120 44 F CB 1.366 40.392 39.000 0.045 0.000 1.142 44 F HN 0.584 nan 8.300 nan 0.000 0.483 45 V N 5.256 124.997 119.914 -0.289 0.000 3.166 45 V HA 0.572 4.693 4.120 0.000 0.000 0.317 45 V C 0.161 176.027 176.094 -0.380 0.000 1.136 45 V CA -1.287 60.899 62.300 -0.190 0.000 1.035 45 V CB 1.629 33.513 31.823 0.101 0.000 1.110 45 V HN 0.776 nan 8.190 nan 0.000 0.450 46 I N 0.235 120.712 120.570 -0.156 0.000 2.813 46 I HA 0.462 4.632 4.170 0.000 0.000 0.287 46 I C 1.552 177.589 176.117 -0.135 0.000 1.196 46 I CA 0.343 61.555 61.300 -0.146 0.000 1.421 46 I CB 0.719 38.701 38.000 -0.030 0.000 1.365 46 I HN 0.874 nan 8.210 nan 0.000 0.591 47 A N 4.561 127.309 122.820 -0.120 0.000 1.933 47 A HA -0.150 4.170 4.320 0.000 0.000 0.218 47 A C 1.629 179.182 177.584 -0.052 0.000 1.175 47 A CA 1.518 53.509 52.037 -0.077 0.000 0.628 47 A CB -0.618 18.356 19.000 -0.044 0.000 0.814 47 A HN 0.904 nan 8.150 nan 0.000 0.444 48 E N 0.568 120.743 120.200 -0.042 0.000 2.304 48 E HA 0.118 4.468 4.350 0.000 0.000 0.212 48 E C 0.967 177.540 176.600 -0.046 0.000 1.185 48 E CA -0.362 56.017 56.400 -0.035 0.000 1.326 48 E CB -0.252 29.435 29.700 -0.022 0.000 1.283 48 E HN 0.382 nan 8.360 nan 0.000 0.440 49 L N 1.436 122.620 121.223 -0.064 0.000 2.046 49 L HA -0.201 4.140 4.340 0.000 0.000 0.208 49 L C 2.236 179.033 176.870 -0.122 0.000 1.077 49 L CA 1.750 56.524 54.840 -0.111 0.000 0.747 49 L CB -0.699 41.274 42.059 -0.143 0.000 0.896 49 L HN 0.205 nan 8.230 nan 0.000 0.432 50 V N -2.340 117.521 119.914 -0.088 0.000 2.295 50 V HA -0.290 3.830 4.120 0.000 0.000 0.246 50 V C 2.168 178.225 176.094 -0.062 0.000 1.049 50 V CA 2.344 64.598 62.300 -0.076 0.000 1.024 50 V CB -1.483 30.308 31.823 -0.053 0.000 0.648 50 V HN 0.600 nan 8.190 nan 0.000 0.447 51 N N 0.616 119.287 118.700 -0.048 0.000 2.104 51 N HA -0.153 4.587 4.740 0.000 0.000 0.190 51 N C 1.837 177.324 175.510 -0.038 0.000 1.024 51 N CA 1.706 54.735 53.050 -0.035 0.000 0.853 51 N CB -0.328 38.144 38.487 -0.026 0.000 1.008 51 N HN 0.444 nan 8.380 nan 0.000 0.424 52 V N 1.230 121.116 119.914 -0.047 0.000 2.287 52 V HA -0.203 3.917 4.120 0.000 0.000 0.248 52 V C 2.181 178.241 176.094 -0.057 0.000 1.053 52 V CA 1.299 63.573 62.300 -0.044 0.000 1.027 52 V CB -0.481 31.314 31.823 -0.046 0.000 0.646 52 V HN 0.307 nan 8.190 nan 0.000 0.447 53 L N -0.164 121.005 121.223 -0.090 0.000 2.093 53 L HA -0.174 4.166 4.340 0.000 0.000 0.208 53 L C 2.463 179.302 176.870 -0.052 0.000 1.085 53 L CA 2.063 56.850 54.840 -0.088 0.000 0.755 53 L CB -0.758 41.230 42.059 -0.119 0.000 0.904 53 L HN 0.400 nan 8.230 nan 0.000 0.435 54 Q N -0.873 118.900 119.800 -0.045 0.000 2.167 54 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 54 Q C 2.130 178.117 176.000 -0.022 0.000 0.970 54 Q CA 1.728 57.512 55.803 -0.031 0.000 0.855 54 Q CB -0.012 28.709 28.738 -0.028 0.000 0.911 54 Q HN 0.689 nan 8.270 nan 0.000 0.438 55 E N -0.295 119.892 120.200 -0.022 0.000 2.112 55 E HA -0.211 4.139 4.350 0.000 0.000 0.190 55 E C 2.019 178.613 176.600 -0.009 0.000 0.979 55 E CA 0.678 57.070 56.400 -0.013 0.000 0.814 55 E CB 0.065 29.759 29.700 -0.011 0.000 0.762 55 E HN 0.091 nan 8.360 nan 0.000 0.460 56 R N 0.331 120.823 120.500 -0.013 0.000 2.066 56 R HA -0.084 4.256 4.340 0.000 0.000 0.232 56 R C 2.094 178.391 176.300 -0.005 0.000 1.131 56 R CA 1.586 57.682 56.100 -0.007 0.000 0.955 56 R CB -0.795 29.498 30.300 -0.011 0.000 0.851 56 R HN 0.105 nan 8.270 nan 0.000 0.432 57 V N 0.480 120.388 119.914 -0.010 0.000 2.490 57 V HA -0.128 3.993 4.120 0.000 0.000 0.250 57 V C 2.246 178.338 176.094 -0.003 0.000 1.061 57 V CA 1.947 64.243 62.300 -0.007 0.000 1.064 57 V CB -1.063 30.753 31.823 -0.011 0.000 0.670 57 V HN 0.652 nan 8.190 nan 0.000 0.461 58 G N -0.033 108.765 108.800 -0.004 0.000 2.418 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 58 G C 1.402 176.305 174.900 0.005 0.000 1.158 58 G CA 0.829 45.929 45.100 -0.000 0.000 0.771 58 G HN 0.593 nan 8.290 nan 0.000 0.545 59 E N -0.103 120.100 120.200 0.005 0.000 2.265 59 E HA 0.047 4.397 4.350 0.000 0.000 0.196 59 E C 1.099 177.704 176.600 0.009 0.000 0.996 59 E CA -0.190 56.215 56.400 0.008 0.000 0.832 59 E CB -0.039 29.666 29.700 0.008 0.000 0.756 59 E HN 0.366 nan 8.360 nan 0.000 0.491 63 Q N 1.397 121.209 119.800 0.021 0.000 2.395 63 Q HA 0.370 4.710 4.340 0.000 0.000 0.271 63 Q C 0.150 176.168 176.000 0.031 0.000 1.026 63 Q CA 0.279 56.096 55.803 0.025 0.000 0.900 63 Q CB 0.884 29.630 28.738 0.014 0.000 1.266 63 Q HN 0.649 nan 8.270 nan 0.000 0.430 64 N N -1.727 117.000 118.700 0.045 0.000 2.902 64 N HA 0.480 5.220 4.740 0.000 0.000 0.268 64 N C 0.057 175.580 175.510 0.021 0.000 1.450 64 N CA -0.221 52.862 53.050 0.055 0.000 0.819 64 N CB 0.207 38.763 38.487 0.114 0.000 1.540 64 N HN 0.291 nan 8.380 nan 0.000 0.545 65 A N -0.700 122.096 122.820 -0.039 0.000 2.032 65 A HA -0.024 4.296 4.320 0.000 0.000 0.221 65 A C 0.897 178.261 177.584 -0.366 0.000 1.165 65 A CA 1.205 53.094 52.037 -0.246 0.000 0.645 65 A CB -1.121 17.628 19.000 -0.417 0.000 0.807 65 A HN 0.575 nan 8.150 nan 0.000 0.453 66 F N -0.677 119.272 119.950 -0.001 0.000 2.727 66 F HA 0.116 4.643 4.527 0.000 0.000 0.302 66 F C 2.268 178.068 175.800 -0.001 0.000 1.097 66 F CA 0.477 58.477 58.000 -0.001 0.000 1.330 66 F CB -0.102 38.898 39.000 -0.001 0.000 1.084 66 F HN 0.046 nan 8.300 nan 0.000 0.578 67 S N 0.724 116.499 115.700 0.127 0.000 2.392 67 S HA -0.191 4.279 4.470 0.000 0.000 0.232 67 S C 1.988 176.621 174.600 0.056 0.000 1.041 67 S CA 1.456 59.703 58.200 0.079 0.000 1.026 67 S CB -0.304 62.922 63.200 0.045 0.000 0.845 67 S HN 0.394 nan 8.310 nan 0.000 0.465 68 L N 0.407 121.653 121.223 0.039 0.000 2.357 68 L HA 0.050 4.390 4.340 0.000 0.000 0.211 68 L C 2.527 179.420 176.870 0.037 0.000 1.075 68 L CA 1.125 55.981 54.840 0.026 0.000 0.830 68 L CB -0.729 41.334 42.059 0.005 0.000 0.996 68 L HN 0.362 nan 8.230 nan 0.000 0.467 69 T N -3.798 110.790 114.554 0.056 0.000 3.067 69 T HA -0.109 4.241 4.350 0.000 0.000 0.261 69 T C 1.652 176.407 174.700 0.091 0.000 1.110 69 T CA 0.683 62.826 62.100 0.071 0.000 1.113 69 T CB 0.222 69.143 68.868 0.088 0.000 0.917 69 T HN 0.088 nan 8.240 nan 0.000 0.499 70 Q N 0.198 120.061 119.800 0.104 0.000 2.353 70 Q HA 0.366 4.706 4.340 0.000 0.000 0.240 70 Q C -0.048 175.981 176.000 0.049 0.000 0.868 70 Q CA 0.515 56.365 55.803 0.078 0.000 0.944 70 Q CB 0.553 29.344 28.738 0.088 0.000 1.104 70 Q HN 0.351 nan 8.270 nan 0.000 0.531 71 K N 0.000 120.429 120.400 0.049 0.000 0.000 71 K HA 0.000 4.320 4.320 0.000 0.000 0.000 71 K CA 0.000 56.306 56.287 0.032 0.000 0.000 71 K CB 0.000 32.519 32.500 0.032 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000