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 2wwl_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 R N 0.059 120.618 120.500 0.099 0.000 2.664 2 R HA 0.498 4.839 4.340 0.000 0.000 0.266 2 R C -1.747 174.473 176.300 -0.133 0.000 1.046 2 R CA -0.649 55.421 56.100 -0.050 0.000 0.885 2 R CB 1.915 32.144 30.300 -0.118 0.000 1.254 2 R HN 0.788 nan 8.270 nan 0.000 0.465 3 H N 0.905 119.775 119.070 -0.334 0.000 2.597 3 H HA 0.452 5.008 4.556 0.000 0.000 0.370 3 H C -1.231 173.757 175.328 -0.567 0.000 1.281 3 H CA 0.873 56.760 56.048 -0.268 0.000 1.422 3 H CB 0.558 30.230 29.762 -0.150 0.000 1.524 3 H HN 0.428 nan 8.280 nan 0.000 0.607 4 Y N -0.477 119.651 120.300 -0.286 0.000 2.677 4 Y HA 0.248 4.798 4.550 0.000 0.000 0.334 4 Y C -0.792 174.942 175.900 -0.277 0.000 1.196 4 Y CA -0.781 57.216 58.100 -0.173 0.000 1.059 4 Y CB 1.855 40.278 38.460 -0.063 0.000 1.315 4 Y HN 0.643 nan 8.280 nan 0.000 0.455 5 E N 1.662 121.911 120.200 0.080 0.000 3.364 5 E HA 0.326 4.676 4.350 0.000 0.000 0.305 5 E C -1.617 175.060 176.600 0.129 0.000 1.141 5 E CA -0.021 56.405 56.400 0.043 0.000 1.079 5 E CB 0.381 30.093 29.700 0.019 0.000 1.343 5 E HN 0.411 nan 8.360 nan 0.000 0.391 6 I N 0.815 121.486 120.570 0.167 0.000 2.421 6 I HA 0.206 4.376 4.170 0.000 0.000 0.291 6 I C 0.052 176.359 176.117 0.316 0.000 1.089 6 I CA -0.685 60.735 61.300 0.199 0.000 1.354 6 I CB 0.471 38.549 38.000 0.129 0.000 1.413 6 I HN 0.078 nan 8.210 nan 0.000 0.513 7 V N 8.886 128.956 119.914 0.262 0.000 2.513 7 V HA 0.718 4.838 4.120 0.000 0.000 0.299 7 V C -0.650 175.601 176.094 0.261 0.000 1.035 7 V CA -0.291 62.144 62.300 0.225 0.000 0.889 7 V CB 1.451 33.373 31.823 0.165 0.000 0.988 7 V HN 0.640 nan 8.190 nan 0.000 0.440 8 F N 3.573 123.512 119.950 -0.019 0.000 2.745 8 F HA 0.715 5.242 4.527 0.000 0.000 0.316 8 F C -1.044 174.716 175.800 -0.067 0.000 1.155 8 F CA -1.574 56.342 58.000 -0.139 0.000 0.937 8 F CB 1.738 40.495 39.000 -0.405 0.000 1.361 8 F HN 0.323 nan 8.300 nan 0.000 0.472 9 M N 2.820 122.407 119.600 -0.021 0.000 2.114 9 M HA 0.580 5.061 4.480 0.000 0.000 0.332 9 M C -0.943 175.342 176.300 -0.024 0.000 1.014 9 M CA -0.827 54.346 55.300 -0.213 0.000 0.956 9 M CB 1.752 34.193 32.600 -0.264 0.000 1.551 9 M HN 0.483 nan 8.290 nan 0.000 0.427 10 V N 1.342 121.247 119.914 -0.014 0.000 3.295 10 V HA 0.225 4.345 4.120 0.000 0.000 0.308 10 V C 0.373 176.502 176.094 0.058 0.000 1.068 10 V CA -0.758 61.611 62.300 0.115 0.000 1.062 10 V CB 1.233 33.140 31.823 0.140 0.000 1.162 10 V HN 0.661 nan 8.190 nan 0.000 0.456 11 H N 4.179 123.252 119.070 0.006 0.000 2.646 11 H HA 0.170 4.726 4.556 0.000 0.000 0.325 11 H C -1.658 173.673 175.328 0.004 0.000 1.075 11 H CA -1.727 54.311 56.048 -0.016 0.000 1.421 11 H CB 1.985 31.745 29.762 -0.004 0.000 1.461 11 H HN 0.343 nan 8.280 nan 0.000 0.525 12 P HA -0.191 nan 4.420 nan 0.000 0.214 12 P C 0.865 178.255 177.300 0.151 0.000 1.163 12 P CA 1.196 64.316 63.100 0.033 0.000 0.889 12 P CB 0.478 32.136 31.700 -0.069 0.000 0.790 13 D N -0.057 120.509 120.400 0.276 0.000 2.149 13 D HA -0.157 4.483 4.640 0.000 0.000 0.194 13 D C 1.426 177.809 176.300 0.137 0.000 1.001 13 D CA 1.214 55.345 54.000 0.218 0.000 0.849 13 D CB -0.585 40.359 40.800 0.241 0.000 0.939 13 D HN 0.304 nan 8.370 nan 0.000 0.449 14 Q N 0.086 119.984 119.800 0.163 0.000 2.526 14 Q HA 0.172 4.512 4.340 0.000 0.000 0.353 14 Q C 1.004 177.012 176.000 0.014 0.000 0.977 14 Q CA -0.086 55.742 55.803 0.043 0.000 1.027 14 Q CB 0.934 29.663 28.738 -0.015 0.000 1.272 14 Q HN 0.054 nan 8.270 nan 0.000 0.420 15 S N 1.623 117.317 115.700 -0.010 0.000 2.414 15 S HA -0.125 4.345 4.470 0.000 0.000 0.227 15 S C 1.690 176.177 174.600 -0.189 0.000 1.022 15 S CA 0.990 59.100 58.200 -0.150 0.000 0.958 15 S CB 0.278 63.449 63.200 -0.048 0.000 0.797 15 S HN 0.506 nan 8.310 nan 0.000 0.493 16 E N 1.249 121.395 120.200 -0.089 0.000 2.333 16 E HA -0.253 4.098 4.350 0.000 0.000 0.200 16 E C 1.629 178.185 176.600 -0.074 0.000 1.010 16 E CA 1.283 57.641 56.400 -0.071 0.000 0.841 16 E CB -0.627 29.051 29.700 -0.037 0.000 0.757 16 E HN 0.683 nan 8.360 nan 0.000 0.508 17 Q N 0.502 120.258 119.800 -0.073 0.000 2.123 17 Q HA -0.053 4.288 4.340 0.000 0.000 0.199 17 Q C 2.505 178.474 176.000 -0.052 0.000 0.966 17 Q CA 1.387 57.162 55.803 -0.046 0.000 0.845 17 Q CB -0.078 28.652 28.738 -0.013 0.000 0.907 17 Q HN 0.174 nan 8.270 nan 0.000 0.439 18 V N 1.699 121.554 119.914 -0.098 0.000 2.265 18 V HA -0.322 3.798 4.120 0.000 0.000 0.259 18 V C -0.717 175.352 176.094 -0.042 0.000 1.084 18 V CA 2.605 64.854 62.300 -0.085 0.000 1.076 18 V CB -1.859 29.813 31.823 -0.252 0.000 0.680 18 V HN 0.320 nan 8.190 nan 0.000 0.452 19 P HA -0.111 nan 4.420 nan 0.000 0.213 19 P C 1.776 179.039 177.300 -0.061 0.000 1.170 19 P CA 1.962 65.035 63.100 -0.044 0.000 0.898 19 P CB -0.506 31.169 31.700 -0.042 0.000 0.787 20 G N -0.296 108.465 108.800 -0.065 0.000 2.505 20 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 20 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 20 G C 1.433 176.241 174.900 -0.153 0.000 1.145 20 G CA 1.424 46.474 45.100 -0.083 0.000 0.761 20 G HN 0.099 nan 8.290 nan 0.000 0.571 21 M N 0.489 119.993 119.600 -0.160 0.000 2.065 21 M HA -0.000 4.480 4.480 0.000 0.000 0.259 21 M C 2.644 178.520 176.300 -0.706 0.000 1.069 21 M CA 0.814 55.903 55.300 -0.353 0.000 1.110 21 M CB -1.250 31.337 32.600 -0.022 0.000 1.328 21 M HN 0.116 nan 8.290 nan 0.000 0.405 22 I N 0.356 120.785 120.570 -0.235 0.000 2.145 22 I HA -0.284 3.886 4.170 0.000 0.000 0.244 22 I C 2.472 178.510 176.117 -0.133 0.000 1.075 22 I CA 1.739 63.007 61.300 -0.053 0.000 1.332 22 I CB -1.450 36.590 38.000 0.067 0.000 1.033 22 I HN 0.312 nan 8.210 nan 0.000 0.410 23 E N 1.247 121.359 120.200 -0.146 0.000 2.038 23 E HA -0.250 4.100 4.350 0.000 0.000 0.195 23 E C 2.399 178.914 176.600 -0.142 0.000 1.000 23 E CA 1.550 57.888 56.400 -0.104 0.000 0.803 23 E CB -0.385 29.267 29.700 -0.079 0.000 0.750 23 E HN 0.272 nan 8.360 nan 0.000 0.448 24 R N -1.187 119.148 120.500 -0.275 0.000 2.117 24 R HA -0.202 4.138 4.340 0.000 0.000 0.243 24 R C 1.781 178.020 176.300 -0.102 0.000 1.143 24 R CA 1.684 57.644 56.100 -0.232 0.000 0.968 24 R CB -0.264 29.840 30.300 -0.327 0.000 0.863 24 R HN 0.270 nan 8.270 nan 0.000 0.444 25 Y N 0.135 120.447 120.300 0.020 0.000 2.163 25 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 25 Y C 2.854 178.761 175.900 0.012 0.000 1.112 25 Y CA 1.289 59.395 58.100 0.009 0.000 1.104 25 Y CB -1.329 37.153 38.460 0.036 0.000 1.016 25 Y HN 0.179 nan 8.280 nan 0.000 0.497 26 T N -0.821 113.834 114.554 0.168 0.000 2.653 26 T HA -0.319 4.031 4.350 0.000 0.000 0.268 26 T C 2.133 176.871 174.700 0.063 0.000 1.035 26 T CA 1.817 63.979 62.100 0.103 0.000 1.154 26 T CB -1.036 67.882 68.868 0.082 0.000 0.862 26 T HN 0.296 nan 8.240 nan 0.000 0.441 27 A N 2.245 125.087 122.820 0.037 0.000 1.883 27 A HA 0.259 4.579 4.320 0.000 0.000 0.217 27 A C 2.916 180.516 177.584 0.026 0.000 1.186 27 A CA 2.314 54.363 52.037 0.020 0.000 0.624 27 A CB -1.519 17.480 19.000 -0.001 0.000 0.822 27 A HN 0.882 nan 8.150 nan 0.000 0.444 28 A N -0.093 122.749 122.820 0.037 0.000 1.978 28 A HA -0.106 4.215 4.320 0.000 0.000 0.220 28 A C 2.104 179.703 177.584 0.024 0.000 1.170 28 A CA 1.505 53.559 52.037 0.029 0.000 0.636 28 A CB -0.637 18.388 19.000 0.042 0.000 0.810 28 A HN 0.534 nan 8.150 nan 0.000 0.448 29 I N -0.324 120.270 120.570 0.039 0.000 2.099 29 I HA -0.278 3.892 4.170 0.000 0.000 0.239 29 I C 2.644 178.781 176.117 0.032 0.000 1.066 29 I CA 2.010 63.331 61.300 0.034 0.000 1.324 29 I CB -1.148 36.884 38.000 0.054 0.000 1.037 29 I HN 0.301 nan 8.210 nan 0.000 0.401 30 T N 0.719 115.294 114.554 0.035 0.000 2.653 30 T HA -0.206 4.144 4.350 0.000 0.000 0.268 30 T C 1.818 176.531 174.700 0.021 0.000 1.035 30 T CA 1.617 63.735 62.100 0.030 0.000 1.154 30 T CB -0.989 67.896 68.868 0.028 0.000 0.862 30 T HN 0.622 nan 8.240 nan 0.000 0.441 31 G N 0.283 109.093 108.800 0.016 0.000 2.586 31 G HA2 0.152 4.112 3.960 0.000 0.000 0.215 31 G HA3 0.152 4.112 3.960 0.000 0.000 0.215 31 G C 1.100 176.004 174.900 0.006 0.000 1.128 31 G CA 0.770 45.875 45.100 0.008 0.000 0.774 31 G HN 0.669 nan 8.290 nan 0.000 0.543 32 A N -0.833 121.993 122.820 0.010 0.000 2.600 32 A HA 0.496 4.816 4.320 0.000 0.000 0.252 32 A C 0.184 177.777 177.584 0.016 0.000 1.200 32 A CA 0.189 52.230 52.037 0.007 0.000 0.981 32 A CB 0.598 19.598 19.000 -0.000 0.000 1.207 32 A HN 0.114 nan 8.150 nan 0.000 0.577 33 E N -0.815 119.398 120.200 0.021 0.000 7.319 33 E HA -0.078 4.273 4.350 0.000 0.000 0.251 33 E C -0.067 176.555 176.600 0.037 0.000 0.944 33 E CA 1.126 57.542 56.400 0.027 0.000 1.530 33 E CB -1.515 28.199 29.700 0.024 0.000 0.918 33 E HN 1.284 nan 8.360 nan 0.000 0.271 34 G N 1.769 110.597 108.800 0.046 0.000 2.645 34 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 34 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 34 G C -1.184 173.760 174.900 0.073 0.000 1.415 34 G CA -0.925 44.211 45.100 0.061 0.000 0.785 34 G HN 0.087 nan 8.290 nan 0.000 0.483 35 K N 1.025 121.482 120.400 0.096 0.000 2.358 35 K HA 0.327 4.647 4.320 0.000 0.000 0.260 35 K C -0.427 176.272 176.600 0.164 0.000 0.956 35 K CA -0.847 55.519 56.287 0.132 0.000 0.834 35 K CB 2.158 34.752 32.500 0.157 0.000 1.102 35 K HN 0.237 nan 8.250 nan 0.000 0.431 36 I N 4.526 125.184 120.570 0.147 0.000 2.352 36 I HA -0.039 4.131 4.170 0.000 0.000 0.303 36 I C 1.464 177.693 176.117 0.187 0.000 1.194 36 I CA 0.457 61.845 61.300 0.146 0.000 1.518 36 I CB -0.941 37.121 38.000 0.102 0.000 1.489 36 I HN 0.692 nan 8.210 nan 0.000 0.702 37 H N 5.945 125.077 119.070 0.103 0.000 2.547 37 H HA 0.147 4.703 4.556 0.000 0.000 0.272 37 H C 0.532 175.923 175.328 0.104 0.000 0.989 37 H CA 0.352 56.472 56.048 0.120 0.000 1.214 37 H CB 0.659 30.535 29.762 0.190 0.000 1.389 37 H HN 0.558 nan 8.280 nan 0.000 0.577 38 R N 0.194 120.762 120.500 0.114 0.000 4.584 38 R HA 0.071 4.412 4.340 0.000 0.000 0.251 38 R C -2.696 173.635 176.300 0.051 0.000 0.957 38 R CA -0.483 55.642 56.100 0.042 0.000 1.195 38 R CB 0.245 30.569 30.300 0.039 0.000 1.233 38 R HN 0.106 nan 8.270 nan 0.000 0.630 39 L N 3.341 124.570 121.223 0.010 0.000 2.493 39 L HA 0.627 4.967 4.340 0.000 0.000 0.265 39 L C -1.231 175.598 176.870 -0.068 0.000 0.954 39 L CA -0.272 54.570 54.840 0.005 0.000 0.844 39 L CB 2.116 44.194 42.059 0.031 0.000 1.302 39 L HN 0.916 nan 8.230 nan 0.000 0.405 40 E N 2.158 122.280 120.200 -0.129 0.000 2.433 40 E HA 0.507 4.857 4.350 0.000 0.000 0.273 40 E C -1.749 174.629 176.600 -0.372 0.000 0.950 40 E CA -0.657 55.560 56.400 -0.305 0.000 0.796 40 E CB 3.102 32.565 29.700 -0.394 0.000 1.330 40 E HN 0.633 nan 8.360 nan 0.000 0.455 41 D N -1.225 118.819 120.400 -0.593 0.000 2.664 41 D HA 0.471 5.112 4.640 0.000 0.000 0.292 41 D C -1.350 174.429 176.300 -0.868 0.000 1.214 41 D CA -0.363 53.351 54.000 -0.476 0.000 0.932 41 D CB 0.988 41.675 40.800 -0.188 0.000 1.420 41 D HN 0.501 nan 8.370 nan 0.000 0.471 42 W N 0.586 121.825 121.300 -0.102 0.000 0.985 42 W HA 0.419 5.079 4.660 0.000 0.000 0.171 42 W C 0.701 177.114 176.519 -0.178 0.000 0.701 42 W CA -0.061 57.207 57.345 -0.129 0.000 0.807 42 W CB 0.591 29.959 29.460 -0.154 0.000 0.801 42 W HN 0.834 nan 8.180 nan 0.000 0.401 43 G N 1.928 110.675 108.800 -0.088 0.000 2.740 43 G HA2 -0.333 3.627 3.960 0.000 0.000 0.250 43 G HA3 -0.333 3.627 3.960 0.000 0.000 0.250 43 G C -0.055 174.749 174.900 -0.159 0.000 1.358 43 G CA -0.431 44.665 45.100 -0.006 0.000 0.897 43 G HN 0.248 nan 8.290 nan 0.000 0.567 44 R N 0.248 120.813 120.500 0.107 0.000 3.710 44 R HA 0.286 4.626 4.340 0.000 0.000 0.201 44 R C 1.015 177.368 176.300 0.087 0.000 1.641 44 R CA -0.106 56.069 56.100 0.126 0.000 1.390 44 R CB 0.200 30.594 30.300 0.156 0.000 1.341 44 R HN 0.514 nan 8.270 nan 0.000 0.728 45 R N 1.677 122.234 120.500 0.095 0.000 2.490 45 R HA 0.024 4.364 4.340 0.000 0.000 0.280 45 R C -0.016 176.330 176.300 0.077 0.000 1.077 45 R CA -0.448 55.690 56.100 0.063 0.000 1.065 45 R CB 0.731 31.023 30.300 -0.013 0.000 1.003 45 R HN 0.299 nan 8.270 nan 0.000 0.470 46 Q N 4.184 124.007 119.800 0.038 0.000 2.300 46 Q HA 0.072 4.413 4.340 0.000 0.000 0.280 46 Q C -0.324 175.683 176.000 0.012 0.000 1.033 46 Q CA -0.155 55.671 55.803 0.038 0.000 0.903 46 Q CB 0.149 28.909 28.738 0.036 0.000 1.195 46 Q HN 0.352 nan 8.270 nan 0.000 0.386 47 L N -1.092 120.144 121.223 0.022 0.000 2.395 47 L HA 0.471 4.811 4.340 0.000 0.000 0.269 47 L C 1.159 177.999 176.870 -0.051 0.000 1.133 47 L CA -0.169 54.660 54.840 -0.019 0.000 0.812 47 L CB 0.000 42.043 42.059 -0.027 0.000 1.125 47 L HN 0.599 nan 8.230 nan 0.000 0.452 48 A N 1.693 124.452 122.820 -0.102 0.000 1.930 48 A HA 0.131 4.451 4.320 0.000 0.000 0.217 48 A C 0.488 178.134 177.584 0.104 0.000 1.175 48 A CA 1.762 53.794 52.037 -0.008 0.000 0.627 48 A CB -0.737 18.264 19.000 0.002 0.000 0.815 48 A HN 0.937 nan 8.150 nan 0.000 0.443 49 Y N -5.291 115.007 120.300 -0.002 0.000 2.677 49 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 49 Y C -3.565 172.333 175.900 -0.003 0.000 1.196 49 Y CA -3.209 54.891 58.100 0.000 0.000 1.059 49 Y CB 0.173 38.630 38.460 -0.004 0.000 1.315 49 Y HN -0.215 nan 8.280 nan 0.000 0.455 50 P HA 0.361 nan 4.420 nan 0.000 0.284 50 P C -0.981 176.283 177.300 -0.061 0.000 1.253 50 P CA -0.123 62.949 63.100 -0.047 0.000 0.800 50 P CB 0.880 32.578 31.700 -0.003 0.000 0.961 51 I N 3.208 123.704 120.570 -0.123 0.000 2.420 51 I HA 0.209 4.379 4.170 0.000 0.000 0.282 51 I C 0.501 176.563 176.117 -0.091 0.000 1.019 51 I CA -0.451 60.792 61.300 -0.094 0.000 1.130 51 I CB 0.535 38.460 38.000 -0.124 0.000 1.262 51 I HN 0.515 nan 8.210 nan 0.000 0.454 52 N N 5.142 123.813 118.700 -0.048 0.000 2.756 52 N HA -0.247 4.493 4.740 0.000 0.000 0.248 52 N C -0.018 175.454 175.510 -0.064 0.000 1.062 52 N CA 0.998 54.025 53.050 -0.038 0.000 0.696 52 N CB -0.442 38.025 38.487 -0.032 0.000 0.946 52 N HN 0.797 nan 8.380 nan 0.000 0.548 53 K N -1.813 118.546 120.400 -0.068 0.000 1.279 53 K HA -0.076 4.244 4.320 0.000 0.000 0.731 53 K C 0.232 176.701 176.600 -0.218 0.000 1.968 53 K CA 0.677 56.904 56.287 -0.101 0.000 1.135 53 K CB -1.131 31.330 32.500 -0.065 0.000 2.074 53 K HN 0.421 nan 8.250 nan 0.000 0.473 54 L N -1.026 119.965 121.223 -0.386 0.000 0.584 54 L HA -0.204 4.136 4.340 0.000 0.000 0.356 54 L C 0.968 177.348 176.870 -0.817 0.000 0.944 54 L CA 1.250 55.664 54.840 -0.710 0.000 1.223 54 L CB -0.909 40.888 42.059 -0.437 0.000 0.011 54 L HN 1.100 nan 8.230 nan 0.000 0.091 55 H N -0.208 118.846 119.070 -0.027 0.000 3.255 55 H HA 0.246 4.802 4.556 0.000 0.000 0.256 55 H C 0.370 175.694 175.328 -0.007 0.000 1.049 55 H CA 0.553 56.596 56.048 -0.009 0.000 1.202 55 H CB 1.301 31.064 29.762 0.003 0.000 1.497 55 H HN 0.577 nan 8.280 nan 0.000 0.503 56 K N 0.800 121.173 120.400 -0.044 0.000 2.512 56 K HA 0.817 5.137 4.320 0.000 0.000 0.263 56 K C -1.305 175.250 176.600 -0.075 0.000 0.966 56 K CA -1.140 55.152 56.287 0.008 0.000 0.851 56 K CB 3.171 35.704 32.500 0.055 0.000 1.395 56 K HN 0.018 nan 8.250 nan 0.000 0.440 57 A N 0.791 123.594 122.820 -0.029 0.000 2.469 57 A HA 0.491 4.811 4.320 0.000 0.000 0.299 57 A C -1.705 175.769 177.584 -0.184 0.000 1.098 57 A CA -0.734 51.168 52.037 -0.225 0.000 0.737 57 A CB 1.090 19.776 19.000 -0.522 0.000 1.312 57 A HN 0.843 nan 8.150 nan 0.000 0.414 58 H N -0.445 118.453 119.070 -0.287 0.000 2.525 58 H HA 0.651 5.207 4.556 0.000 0.000 0.339 58 H C -1.564 173.578 175.328 -0.309 0.000 1.109 58 H CA 0.585 56.547 56.048 -0.142 0.000 1.352 58 H CB 0.451 30.162 29.762 -0.084 0.000 1.461 58 H HN 0.516 nan 8.280 nan 0.000 0.533 59 Y N 2.256 122.199 120.300 -0.595 0.000 2.581 59 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 59 Y C -0.828 174.891 175.900 -0.302 0.000 1.036 59 Y CA -0.858 57.078 58.100 -0.274 0.000 1.042 59 Y CB 1.914 40.316 38.460 -0.098 0.000 1.289 59 Y HN 0.547 nan 8.280 nan 0.000 0.471 60 V N 2.099 122.020 119.914 0.013 0.000 3.282 60 V HA 0.737 4.857 4.120 0.000 0.000 0.295 60 V C -2.230 173.777 176.094 -0.144 0.000 1.451 60 V CA -0.581 61.598 62.300 -0.201 0.000 1.062 60 V CB 2.478 34.075 31.823 -0.378 0.000 1.128 60 V HN 0.695 nan 8.190 nan 0.000 0.456 61 L N 3.169 124.291 121.223 -0.168 0.000 2.491 61 L HA 0.743 5.083 4.340 0.000 0.000 0.254 61 L C -0.455 176.460 176.870 0.074 0.000 1.048 61 L CA -0.390 54.462 54.840 0.020 0.000 0.855 61 L CB 2.206 44.329 42.059 0.106 0.000 1.466 61 L HN 0.746 nan 8.230 nan 0.000 0.409 62 M N 0.443 120.134 119.600 0.150 0.000 2.441 62 M HA 0.458 4.938 4.480 0.000 0.000 0.192 62 M C -0.083 176.272 176.300 0.092 0.000 1.591 62 M CA 0.131 55.528 55.300 0.162 0.000 1.796 62 M CB -0.364 32.358 32.600 0.202 0.000 1.011 62 M HN 0.628 nan 8.290 nan 0.000 0.839 63 N N 0.067 118.805 118.700 0.063 0.000 3.158 63 N HA -0.081 4.659 4.740 0.000 0.000 0.245 63 N C -0.591 174.943 175.510 0.040 0.000 1.123 63 N CA 0.436 53.484 53.050 -0.002 0.000 0.791 63 N CB -1.978 36.547 38.487 0.064 0.000 1.117 63 N HN 0.409 nan 8.380 nan 0.000 0.545 64 V N -1.533 118.420 119.914 0.065 0.000 2.785 64 V HA 0.528 4.648 4.120 0.000 0.000 0.300 64 V C 0.803 176.991 176.094 0.156 0.000 1.062 64 V CA -0.442 61.943 62.300 0.142 0.000 1.029 64 V CB 2.184 34.090 31.823 0.137 0.000 1.024 64 V HN 0.235 nan 8.190 nan 0.000 0.477 65 E N 2.168 122.491 120.200 0.204 0.000 2.167 65 E HA 0.630 4.980 4.350 0.000 0.000 0.247 65 E C -0.030 176.687 176.600 0.194 0.000 0.961 65 E CA -0.377 56.146 56.400 0.205 0.000 0.797 65 E CB 0.596 30.317 29.700 0.035 0.000 1.182 65 E HN 1.120 nan 8.360 nan 0.000 0.437 66 A N 4.477 127.481 122.820 0.306 0.000 2.248 66 A HA 0.707 5.027 4.320 0.000 0.000 0.316 66 A C -2.455 175.253 177.584 0.207 0.000 1.101 66 A CA -1.496 50.638 52.037 0.162 0.000 0.875 66 A CB 0.614 19.591 19.000 -0.040 0.000 1.207 66 A HN 0.462 nan 8.150 nan 0.000 0.504 67 P HA 0.185 nan 4.420 nan 0.000 0.279 67 P C -0.097 177.249 177.300 0.078 0.000 1.252 67 P CA -0.201 62.961 63.100 0.104 0.000 0.811 67 P CB 1.125 32.855 31.700 0.049 0.000 1.035 68 Q N 2.065 121.937 119.800 0.120 0.000 2.173 68 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 68 Q C 1.690 177.691 176.000 0.002 0.000 0.989 68 Q CA 2.247 58.107 55.803 0.095 0.000 0.872 68 Q CB -0.942 27.852 28.738 0.094 0.000 0.909 68 Q HN 0.469 nan 8.270 nan 0.000 0.420 69 E N -1.189 119.006 120.200 -0.007 0.000 2.169 69 E HA -0.208 4.142 4.350 0.000 0.000 0.202 69 E C 1.732 178.290 176.600 -0.070 0.000 1.016 69 E CA 1.665 58.047 56.400 -0.030 0.000 0.817 69 E CB -0.043 29.645 29.700 -0.020 0.000 0.736 69 E HN 0.294 nan 8.360 nan 0.000 0.462 70 V N 0.179 120.025 119.914 -0.114 0.000 2.949 70 V HA -0.078 4.042 4.120 0.000 0.000 0.245 70 V C 1.971 177.929 176.094 -0.227 0.000 1.086 70 V CA 0.451 62.660 62.300 -0.151 0.000 1.097 70 V CB 0.038 31.779 31.823 -0.136 0.000 0.762 70 V HN 0.170 nan 8.190 nan 0.000 0.470 71 I N 1.300 121.678 120.570 -0.319 0.000 2.335 71 I HA -0.211 3.959 4.170 0.000 0.000 0.251 71 I C 2.020 178.030 176.117 -0.178 0.000 1.129 71 I CA 1.555 62.657 61.300 -0.330 0.000 1.402 71 I CB -0.448 37.287 38.000 -0.442 0.000 1.069 71 I HN 0.340 nan 8.210 nan 0.000 0.424 72 D N 0.969 121.292 120.400 -0.129 0.000 2.095 72 D HA -0.282 4.358 4.640 0.000 0.000 0.192 72 D C 1.947 178.166 176.300 -0.135 0.000 0.990 72 D CA 1.998 55.941 54.000 -0.095 0.000 0.836 72 D CB -0.859 39.906 40.800 -0.060 0.000 0.979 72 D HN 0.655 nan 8.370 nan 0.000 0.447 73 E N 1.167 121.278 120.200 -0.148 0.000 2.219 73 E HA -0.177 4.173 4.350 0.000 0.000 0.198 73 E C 2.465 178.881 176.600 -0.307 0.000 0.998 73 E CA 0.717 57.008 56.400 -0.182 0.000 0.818 73 E CB -0.521 29.093 29.700 -0.144 0.000 0.741 73 E HN 0.299 nan 8.360 nan 0.000 0.477 74 L N 0.474 121.469 121.223 -0.380 0.000 2.005 74 L HA -0.146 4.194 4.340 0.000 0.000 0.207 74 L C 2.741 178.922 176.870 -1.149 0.000 1.072 74 L CA 1.669 56.093 54.840 -0.693 0.000 0.744 74 L CB -0.343 41.454 42.059 -0.436 0.000 0.895 74 L HN 0.160 nan 8.230 nan 0.000 0.433 75 E N -0.181 119.700 120.200 -0.531 0.000 2.110 75 E HA -0.166 4.184 4.350 0.000 0.000 0.193 75 E C 2.007 178.412 176.600 -0.325 0.000 0.988 75 E CA 1.651 57.867 56.400 -0.307 0.000 0.804 75 E CB -0.067 29.607 29.700 -0.042 0.000 0.745 75 E HN 0.280 nan 8.360 nan 0.000 0.458 76 T N -0.206 114.202 114.554 -0.243 0.000 2.652 76 T HA -0.186 4.165 4.350 0.000 0.000 0.267 76 T C 1.774 176.415 174.700 -0.099 0.000 1.039 76 T CA 1.935 63.990 62.100 -0.075 0.000 1.153 76 T CB -0.756 68.090 68.868 -0.037 0.000 0.863 76 T HN 0.267 nan 8.240 nan 0.000 0.428 77 T N 2.345 116.691 114.554 -0.347 0.000 2.565 77 T HA -0.182 4.168 4.350 0.000 0.000 0.265 77 T C 1.617 176.199 174.700 -0.196 0.000 1.082 77 T CA 1.876 63.782 62.100 -0.323 0.000 1.173 77 T CB -0.768 67.805 68.868 -0.492 0.000 0.864 77 T HN 0.310 nan 8.240 nan 0.000 0.425 78 F N 1.370 121.295 119.950 -0.041 0.000 2.126 78 F HA -0.026 4.502 4.527 0.000 0.000 0.299 78 F C 2.281 178.074 175.800 -0.012 0.000 1.096 78 F CA 0.611 58.585 58.000 -0.043 0.000 1.255 78 F CB -0.873 38.063 39.000 -0.106 0.000 0.997 78 F HN -0.030 nan 8.300 nan 0.000 0.479 79 R N -0.497 120.048 120.500 0.076 0.000 2.362 79 R HA -0.015 4.325 4.340 0.000 0.000 0.204 79 R C -0.280 175.906 176.300 -0.190 0.000 1.088 79 R CA 0.359 56.416 56.100 -0.072 0.000 1.121 79 R CB -1.198 29.025 30.300 -0.127 0.000 0.954 79 R HN 0.296 nan 8.270 nan 0.000 0.478 80 F N -1.320 118.633 119.950 0.005 0.000 2.965 80 F HA 0.130 4.657 4.527 0.000 0.000 0.321 80 F C -0.375 175.432 175.800 0.011 0.000 1.274 80 F CA -0.973 57.025 58.000 -0.003 0.000 0.929 80 F CB 0.252 39.234 39.000 -0.030 0.000 1.528 80 F HN -0.092 nan 8.300 nan 0.000 0.494 81 N N 0.214 119.027 118.700 0.188 0.000 2.478 81 N HA 0.255 4.995 4.740 0.000 0.000 0.291 81 N C -0.638 174.953 175.510 0.135 0.000 1.090 81 N CA -0.292 52.850 53.050 0.154 0.000 0.911 81 N CB 1.282 39.871 38.487 0.171 0.000 1.546 81 N HN -0.055 nan 8.380 nan 0.000 0.500 82 D N 2.438 122.900 120.400 0.103 0.000 2.342 82 D HA 0.174 4.815 4.640 0.000 0.000 0.221 82 D C 1.056 177.412 176.300 0.094 0.000 1.101 82 D CA 0.156 54.207 54.000 0.084 0.000 0.837 82 D CB 0.598 41.433 40.800 0.058 0.000 0.938 82 D HN 0.586 nan 8.370 nan 0.000 0.508 83 A N 0.250 123.139 122.820 0.114 0.000 1.911 83 A HA 0.062 4.382 4.320 0.000 0.000 0.212 83 A C 1.310 178.988 177.584 0.158 0.000 1.189 83 A CA 0.193 52.300 52.037 0.116 0.000 0.639 83 A CB 0.029 19.097 19.000 0.114 0.000 0.839 83 A HN 0.080 nan 8.150 nan 0.000 0.449 84 V N 2.763 122.793 119.914 0.194 0.000 2.585 84 V HA -0.008 4.112 4.120 0.000 0.000 0.296 84 V C 1.078 177.244 176.094 0.120 0.000 1.035 84 V CA -0.108 62.308 62.300 0.194 0.000 1.084 84 V CB 0.363 32.323 31.823 0.230 0.000 0.953 84 V HN 0.362 nan 8.190 nan 0.000 0.483 85 I N 4.501 125.111 120.570 0.067 0.000 5.955 85 I HA 0.241 4.411 4.170 0.000 0.000 0.214 85 I C 1.306 177.432 176.117 0.015 0.000 0.896 85 I CA 0.178 61.492 61.300 0.024 0.000 1.593 85 I CB -0.720 37.258 38.000 -0.035 0.000 1.367 85 I HN 0.547 nan 8.210 nan 0.000 0.446 86 R N 0.428 120.917 120.500 -0.018 0.000 2.828 86 R HA 0.469 4.809 4.340 0.000 0.000 0.270 86 R C -0.448 175.841 176.300 -0.018 0.000 1.244 86 R CA -0.110 55.987 56.100 -0.006 0.000 1.143 86 R CB 0.164 30.462 30.300 -0.004 0.000 1.128 86 R HN 0.464 nan 8.270 nan 0.000 0.587 87 S N -1.005 114.686 115.700 -0.014 0.000 2.567 87 S HA 0.554 5.024 4.470 0.000 0.000 0.270 87 S C -1.270 173.337 174.600 0.011 0.000 1.152 87 S CA -0.869 57.298 58.200 -0.055 0.000 0.835 87 S CB 1.992 65.071 63.200 -0.202 0.000 1.115 87 S HN 0.576 nan 8.310 nan 0.000 0.459 88 M N 1.645 121.262 119.600 0.029 0.000 2.790 88 M HA 0.722 5.202 4.480 0.000 0.000 0.272 88 M C -2.369 173.976 176.300 0.076 0.000 1.168 88 M CA -0.481 54.852 55.300 0.055 0.000 0.829 88 M CB 1.951 34.583 32.600 0.053 0.000 1.675 88 M HN 0.666 nan 8.290 nan 0.000 0.505 89 V N 3.612 123.578 119.914 0.085 0.000 3.023 89 V HA 0.684 4.804 4.120 0.000 0.000 0.294 89 V C -1.978 174.176 176.094 0.100 0.000 1.324 89 V CA -0.621 61.746 62.300 0.112 0.000 0.979 89 V CB 2.503 34.413 31.823 0.145 0.000 1.093 89 V HN 0.907 nan 8.190 nan 0.000 0.434 90 M N 4.975 124.632 119.600 0.094 0.000 2.724 90 M HA 0.813 5.293 4.480 0.000 0.000 0.310 90 M C -0.443 175.874 176.300 0.028 0.000 1.217 90 M CA -0.582 54.752 55.300 0.055 0.000 0.894 90 M CB 2.087 34.709 32.600 0.037 0.000 1.719 90 M HN 0.939 nan 8.290 nan 0.000 0.479 91 R N -1.766 118.715 120.500 -0.031 0.000 2.752 91 R HA 0.787 5.128 4.340 0.000 0.000 0.271 91 R C 0.056 176.311 176.300 -0.074 0.000 1.026 91 R CA -0.143 55.872 56.100 -0.141 0.000 0.901 91 R CB -0.553 29.599 30.300 -0.248 0.000 1.243 91 R HN 0.950 nan 8.270 nan 0.000 0.463 92 T N -1.135 113.369 114.554 -0.084 0.000 7.087 92 T HA -0.373 3.977 4.350 0.000 0.000 0.579 92 T C -0.011 174.673 174.700 -0.027 0.000 1.270 92 T CA 1.270 63.350 62.100 -0.033 0.000 3.010 92 T CB -1.350 67.491 68.868 -0.045 0.000 2.108 92 T HN 1.093 nan 8.240 nan 0.000 0.373 93 K N 1.516 121.874 120.400 -0.069 0.000 3.096 93 K HA -0.240 4.080 4.320 0.000 0.000 0.266 93 K C 0.575 176.841 176.600 -0.557 0.000 1.043 93 K CA 1.295 57.467 56.287 -0.192 0.000 0.758 93 K CB -2.515 29.880 32.500 -0.176 0.000 1.260 93 K HN 1.698 nan 8.250 nan 0.000 0.481 94 H N -3.879 115.145 119.070 -0.077 0.000 1.458 94 H HA -0.204 4.352 4.556 0.000 0.000 0.093 94 H C -0.052 175.034 175.328 -0.402 0.000 2.098 94 H CA 0.405 56.352 56.048 -0.168 0.000 1.898 94 H CB -0.993 28.704 29.762 -0.108 0.000 2.253 94 H HN 0.397 nan 8.280 nan 0.000 0.960 95 A N 0.295 122.952 122.820 -0.272 0.000 2.301 95 A HA 0.614 4.935 4.320 0.000 0.000 0.312 95 A C -0.372 177.141 177.584 -0.119 0.000 1.182 95 A CA -0.120 51.460 52.037 -0.762 0.000 0.826 95 A CB 1.032 19.812 19.000 -0.367 0.000 1.134 95 A HN 0.907 nan 8.150 nan 0.000 0.501 96 V N 2.876 122.796 119.914 0.010 0.000 2.444 96 V HA 0.326 4.446 4.120 0.000 0.000 0.294 96 V C 0.722 176.957 176.094 0.235 0.000 1.022 96 V CA -0.213 62.215 62.300 0.213 0.000 0.850 96 V CB 1.046 32.989 31.823 0.200 0.000 0.992 96 V HN 1.018 nan 8.190 nan 0.000 0.426 97 T N 2.214 116.798 114.554 0.050 0.000 2.901 97 T HA 0.190 4.540 4.350 0.000 0.000 0.252 97 T C 0.466 175.126 174.700 -0.068 0.000 1.035 97 T CA 0.674 62.648 62.100 -0.209 0.000 1.142 97 T CB 0.201 68.909 68.868 -0.267 0.000 0.869 97 T HN 0.676 nan 8.240 nan 0.000 0.442 98 E N -1.039 119.161 120.200 0.000 0.000 2.456 98 E HA 0.599 4.949 4.350 0.000 0.000 0.278 98 E C -1.067 175.558 176.600 0.042 0.000 1.034 98 E CA -0.477 55.932 56.400 0.016 0.000 0.846 98 E CB 1.638 31.336 29.700 -0.003 0.000 1.460 98 E HN 0.180 nan 8.360 nan 0.000 0.463 99 A N 0.347 123.192 122.820 0.043 0.000 3.040 99 A HA -0.048 4.273 4.320 0.000 0.000 0.279 99 A C -0.416 177.204 177.584 0.059 0.000 1.380 99 A CA 0.778 52.843 52.037 0.046 0.000 0.734 99 A CB -1.895 17.128 19.000 0.038 0.000 1.061 99 A HN 0.296 nan 8.150 nan 0.000 0.446 100 S N 0.000 115.739 115.700 0.065 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.240 58.200 0.067 0.000 1.107 100 S CB 0.000 63.248 63.200 0.079 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517