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 2a6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYH 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 K N 2.637 123.004 120.400 -0.055 0.000 2.326 2 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 2 K C -1.013 175.543 176.600 -0.074 0.000 1.018 2 K CA -0.499 55.760 56.287 -0.048 0.000 0.962 2 K CB 0.872 33.351 32.500 -0.036 0.000 0.953 2 K HN 0.513 nan 8.250 nan 0.000 0.475 3 L N 5.048 126.233 121.223 -0.064 0.000 2.280 3 L HA 0.409 4.748 4.340 -0.000 0.000 0.287 3 L C -1.094 175.712 176.870 -0.107 0.000 1.023 3 L CA -0.138 54.625 54.840 -0.128 0.000 0.819 3 L CB 0.652 42.664 42.059 -0.078 0.000 1.212 3 L HN 0.500 nan 8.230 nan 0.000 0.420 4 I N 4.659 125.117 120.570 -0.188 0.000 2.378 4 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 4 I C -1.191 174.841 176.117 -0.143 0.000 0.992 4 I CA -0.459 60.793 61.300 -0.080 0.000 1.154 4 I CB 1.237 39.219 38.000 -0.029 0.000 1.315 4 I HN 0.578 nan 8.210 nan 0.000 0.448 5 W N 4.405 125.720 121.300 0.024 0.000 2.606 5 W HA 0.512 5.171 4.660 -0.001 0.000 0.332 5 W C 0.479 177.061 176.519 0.104 0.000 1.052 5 W CA -0.559 56.848 57.345 0.104 0.000 1.223 5 W CB 1.708 31.282 29.460 0.190 0.000 1.383 5 W HN 0.454 nan 8.180 nan 0.000 0.524 6 S N 0.317 116.240 115.700 0.371 0.000 2.645 6 S HA 0.221 4.690 4.470 -0.000 0.000 0.266 6 S C 0.830 175.615 174.600 0.308 0.000 1.258 6 S CA -0.453 57.905 58.200 0.264 0.000 0.990 6 S CB 1.259 64.589 63.200 0.217 0.000 0.967 6 S HN 0.649 nan 8.310 nan 0.000 0.556 7 E N 0.730 121.064 120.200 0.222 0.000 2.118 7 E HA -0.191 4.158 4.350 -0.000 0.000 0.195 7 E C 1.946 178.697 176.600 0.252 0.000 0.992 7 E CA 1.623 58.159 56.400 0.226 0.000 0.804 7 E CB -0.156 29.634 29.700 0.150 0.000 0.741 7 E HN 0.752 nan 8.360 nan 0.000 0.458 8 E N 0.411 120.739 120.200 0.212 0.000 2.031 8 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 8 E C 2.324 179.070 176.600 0.243 0.000 0.994 8 E CA 1.533 58.044 56.400 0.186 0.000 0.800 8 E CB -0.076 29.713 29.700 0.148 0.000 0.752 8 E HN 0.193 nan 8.360 nan 0.000 0.447 9 S N 0.637 116.542 115.700 0.342 0.000 2.402 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 9 S C 1.791 176.722 174.600 0.551 0.000 1.021 9 S CA 0.500 58.986 58.200 0.476 0.000 0.974 9 S CB -0.671 62.872 63.200 0.572 0.000 0.800 9 S HN 0.509 nan 8.310 nan 0.000 0.484 10 W N 2.479 123.946 121.300 0.278 0.000 2.388 10 W HA -0.105 4.555 4.660 -0.001 0.000 0.294 10 W C 0.866 177.403 176.519 0.031 0.000 1.212 10 W CA 1.284 58.630 57.345 0.003 0.000 1.271 10 W CB -0.156 29.279 29.460 -0.042 0.000 1.126 10 W HN 0.312 nan 8.180 nan 0.000 0.535 11 D N 0.513 120.959 120.400 0.077 0.000 2.178 11 D HA -0.166 4.474 4.640 -0.000 0.000 0.202 11 D C 1.544 177.793 176.300 -0.085 0.000 0.974 11 D CA 1.341 55.311 54.000 -0.051 0.000 0.841 11 D CB -0.503 40.316 40.800 0.031 0.000 0.953 11 D HN 0.162 nan 8.370 nan 0.000 0.478 12 D N -0.230 120.176 120.400 0.009 0.000 2.097 12 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 12 D C 1.928 178.257 176.300 0.048 0.000 0.984 12 D CA 0.665 54.661 54.000 -0.006 0.000 0.826 12 D CB -0.419 40.476 40.800 0.158 0.000 0.973 12 D HN 0.239 nan 8.370 nan 0.000 0.460 13 Y N 1.466 121.711 120.300 -0.092 0.000 2.181 13 Y HA -0.132 4.417 4.550 -0.001 0.000 0.288 13 Y C 2.267 177.946 175.900 -0.367 0.000 1.146 13 Y CA 1.121 59.101 58.100 -0.199 0.000 1.164 13 Y CB -0.449 37.613 38.460 -0.664 0.000 0.982 13 Y HN -0.082 nan 8.280 nan 0.000 0.515 14 L N -1.477 119.408 121.223 -0.564 0.000 2.056 14 L HA -0.239 4.100 4.340 -0.000 0.000 0.207 14 L C 2.330 178.990 176.870 -0.350 0.000 1.078 14 L CA 1.642 56.151 54.840 -0.551 0.000 0.749 14 L CB -0.908 40.843 42.059 -0.515 0.000 0.901 14 L HN 0.298 nan 8.230 nan 0.000 0.433 15 Y N -0.299 119.761 120.300 -0.401 0.000 2.128 15 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 15 Y C 2.161 177.797 175.900 -0.439 0.000 1.154 15 Y CA 1.467 59.305 58.100 -0.438 0.000 1.149 15 Y CB -0.582 37.533 38.460 -0.575 0.000 0.976 15 Y HN 0.065 nan 8.280 nan 0.000 0.505 16 W N 0.802 121.906 121.300 -0.326 0.000 2.374 16 W HA -0.173 4.486 4.660 -0.000 0.000 0.288 16 W C 2.526 178.779 176.519 -0.444 0.000 1.218 16 W CA 1.150 58.252 57.345 -0.405 0.000 1.245 16 W CB -0.262 29.053 29.460 -0.242 0.000 1.126 16 W HN 0.128 nan 8.180 nan 0.000 0.545 17 Q N -0.052 119.578 119.800 -0.285 0.000 2.124 17 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 17 Q C 1.890 177.744 176.000 -0.244 0.000 0.977 17 Q CA 1.071 56.692 55.803 -0.304 0.000 0.850 17 Q CB -0.174 28.329 28.738 -0.391 0.000 0.901 17 Q HN 0.189 nan 8.270 nan 0.000 0.429 18 E N -0.763 119.257 120.200 -0.299 0.000 2.435 18 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 18 E C 1.194 177.614 176.600 -0.300 0.000 1.029 18 E CA 0.717 56.954 56.400 -0.272 0.000 0.865 18 E CB 0.492 30.027 29.700 -0.275 0.000 0.833 18 E HN 0.289 nan 8.360 nan 0.000 0.510 19 T N -0.459 113.872 114.554 -0.372 0.000 3.085 19 T HA 0.038 4.388 4.350 -0.000 0.000 0.241 19 T C 0.107 174.759 174.700 -0.081 0.000 0.988 19 T CA 0.084 61.996 62.100 -0.313 0.000 1.117 19 T CB 0.686 69.154 68.868 -0.666 0.000 0.978 19 T HN -0.092 nan 8.240 nan 0.000 0.454 20 D N 0.914 121.326 120.400 0.019 0.000 2.452 20 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 20 D C 0.693 176.971 176.300 -0.037 0.000 1.366 20 D CA -0.333 53.678 54.000 0.017 0.000 0.986 20 D CB 1.178 42.017 40.800 0.064 0.000 1.420 20 D HN -0.035 nan 8.370 nan 0.000 0.583 21 K N 3.251 123.613 120.400 -0.064 0.000 2.281 21 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 21 K C 1.172 177.721 176.600 -0.085 0.000 1.046 21 K CA 0.650 56.889 56.287 -0.080 0.000 0.938 21 K CB 0.072 32.531 32.500 -0.068 0.000 0.737 21 K HN 0.349 nan 8.250 nan 0.000 0.458 22 R N 0.229 120.677 120.500 -0.087 0.000 2.090 22 R HA 0.096 4.436 4.340 -0.000 0.000 0.228 22 R C 2.358 178.566 176.300 -0.154 0.000 1.110 22 R CA 0.896 56.938 56.100 -0.095 0.000 0.973 22 R CB -0.160 30.094 30.300 -0.077 0.000 0.869 22 R HN 0.134 nan 8.270 nan 0.000 0.440 23 I N 0.338 120.756 120.570 -0.254 0.000 2.353 23 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 23 I C 2.285 178.198 176.117 -0.339 0.000 1.119 23 I CA 1.116 62.135 61.300 -0.468 0.000 1.417 23 I CB -0.787 36.561 38.000 -1.087 0.000 1.078 23 I HN -0.046 nan 8.210 nan 0.000 0.421 24 V N 1.389 121.178 119.914 -0.209 0.000 2.287 24 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 24 V C 2.654 178.751 176.094 0.005 0.000 1.053 24 V CA 2.062 64.309 62.300 -0.087 0.000 1.027 24 V CB -0.782 30.951 31.823 -0.149 0.000 0.646 24 V HN 0.423 nan 8.190 nan 0.000 0.447 25 K N 0.388 120.767 120.400 -0.036 0.000 2.057 25 K HA -0.290 4.029 4.320 -0.000 0.000 0.207 25 K C 2.233 178.828 176.600 -0.008 0.000 1.049 25 K CA 2.053 58.335 56.287 -0.008 0.000 0.931 25 K CB -0.139 32.345 32.500 -0.027 0.000 0.714 25 K HN 0.308 nan 8.250 nan 0.000 0.440 26 K N 1.230 121.600 120.400 -0.051 0.000 2.026 26 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 26 K C 1.876 178.466 176.600 -0.018 0.000 1.048 26 K CA 1.583 57.840 56.287 -0.051 0.000 0.929 26 K CB -0.242 32.198 32.500 -0.101 0.000 0.713 26 K HN 0.237 nan 8.250 nan 0.000 0.439 27 I N 0.927 121.497 120.570 -0.000 0.000 2.226 27 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 27 I C 1.698 177.877 176.117 0.103 0.000 1.100 27 I CA 1.070 62.417 61.300 0.079 0.000 1.374 27 I CB -0.427 37.691 38.000 0.198 0.000 1.057 27 I HN 0.260 nan 8.210 nan 0.000 0.413 28 N N 0.689 119.469 118.700 0.135 0.000 2.084 28 N HA -0.171 4.568 4.740 -0.000 0.000 0.190 28 N C 1.771 177.305 175.510 0.040 0.000 1.030 28 N CA 1.199 54.320 53.050 0.117 0.000 0.849 28 N CB -0.301 38.267 38.487 0.135 0.000 1.012 28 N HN 0.293 nan 8.380 nan 0.000 0.423 29 E N 0.826 121.038 120.200 0.021 0.000 2.150 29 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 29 E C 2.250 178.833 176.600 -0.027 0.000 0.985 29 E CA 0.261 56.658 56.400 -0.005 0.000 0.814 29 E CB -0.303 29.393 29.700 -0.006 0.000 0.752 29 E HN 0.399 nan 8.360 nan 0.000 0.466 30 L N 0.296 121.502 121.223 -0.028 0.000 2.056 30 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 30 L C 2.510 179.306 176.870 -0.122 0.000 1.078 30 L CA 0.845 55.651 54.840 -0.056 0.000 0.749 30 L CB -0.352 41.688 42.059 -0.031 0.000 0.901 30 L HN 0.094 nan 8.230 nan 0.000 0.433 31 I N -0.100 120.401 120.570 -0.114 0.000 2.226 31 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 31 I C 2.692 178.718 176.117 -0.150 0.000 1.100 31 I CA 1.365 62.561 61.300 -0.174 0.000 1.374 31 I CB -0.257 37.671 38.000 -0.119 0.000 1.057 31 I HN 0.254 nan 8.210 nan 0.000 0.413 32 K N 0.756 121.104 120.400 -0.087 0.000 2.097 32 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 32 K C 1.711 178.255 176.600 -0.094 0.000 1.049 32 K CA 2.042 58.285 56.287 -0.074 0.000 0.933 32 K CB -0.063 32.415 32.500 -0.037 0.000 0.717 32 K HN 0.186 nan 8.250 nan 0.000 0.442 33 D N -0.719 119.623 120.400 -0.097 0.000 2.149 33 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 33 D C 1.412 177.624 176.300 -0.147 0.000 0.972 33 D CA 1.352 55.294 54.000 -0.096 0.000 0.835 33 D CB 0.132 40.890 40.800 -0.070 0.000 0.966 33 D HN 0.136 nan 8.370 nan 0.000 0.476 34 T N -0.303 114.122 114.554 -0.216 0.000 2.833 34 T HA -0.098 4.251 4.350 -0.000 0.000 0.269 34 T C 1.929 176.450 174.700 -0.298 0.000 1.054 34 T CA 0.818 62.721 62.100 -0.327 0.000 1.135 34 T CB -0.124 68.418 68.868 -0.543 0.000 0.869 34 T HN 0.169 nan 8.240 nan 0.000 0.466 35 R N 0.471 120.834 120.500 -0.228 0.000 2.096 35 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 35 R C 2.685 178.892 176.300 -0.154 0.000 1.127 35 R CA 1.151 57.141 56.100 -0.184 0.000 0.968 35 R CB -0.163 30.057 30.300 -0.133 0.000 0.861 35 R HN 0.275 nan 8.270 nan 0.000 0.440 36 R N 0.561 120.981 120.500 -0.132 0.000 2.057 36 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 36 R C 0.181 176.413 176.300 -0.114 0.000 1.136 36 R CA 1.702 57.741 56.100 -0.102 0.000 0.952 36 R CB 0.246 30.500 30.300 -0.076 0.000 0.848 36 R HN 0.201 nan 8.270 nan 0.000 0.430 37 T N -2.491 111.980 114.554 -0.138 0.000 3.077 37 T HA 0.349 4.699 4.350 -0.000 0.000 0.359 37 T C -2.363 172.188 174.700 -0.249 0.000 1.108 37 T CA -1.928 60.084 62.100 -0.147 0.000 1.170 37 T CB 1.785 70.608 68.868 -0.076 0.000 1.045 37 T HN -0.071 nan 8.240 nan 0.000 0.505 38 P HA -0.109 nan 4.420 nan 0.000 0.218 38 P C 0.407 177.189 177.300 -0.864 0.000 1.154 38 P CA 1.408 64.044 63.100 -0.773 0.000 0.872 38 P CB -0.101 30.901 31.700 -1.164 0.000 0.790 39 F N -1.837 117.935 119.950 -0.296 0.000 2.668 39 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 39 F C 0.741 176.467 175.800 -0.123 0.000 1.106 39 F CA -0.317 57.412 58.000 -0.452 0.000 1.289 39 F CB 0.238 38.687 39.000 -0.917 0.000 1.006 39 F HN -0.167 nan 8.300 nan 0.000 0.535 40 E N -0.591 119.631 120.200 0.036 0.000 2.416 40 E HA 0.714 5.063 4.350 -0.000 0.000 0.273 40 E C 0.195 176.819 176.600 0.039 0.000 0.935 40 E CA -0.706 55.736 56.400 0.070 0.000 0.784 40 E CB 2.372 32.100 29.700 0.047 0.000 1.301 40 E HN 0.104 nan 8.360 nan 0.000 0.454 41 G N 1.023 109.854 108.800 0.052 0.000 2.451 41 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.208 41 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.208 41 G C -0.986 173.941 174.900 0.045 0.000 1.248 41 G CA -0.832 44.287 45.100 0.032 0.000 0.989 41 G HN 0.390 nan 8.290 nan 0.000 0.559 42 K N 0.788 121.204 120.400 0.026 0.000 2.440 42 K HA 0.383 4.702 4.320 -0.000 0.000 0.270 42 K C 1.399 178.032 176.600 0.054 0.000 0.980 42 K CA 0.995 57.300 56.287 0.030 0.000 0.953 42 K CB 0.231 32.737 32.500 0.011 0.000 0.925 42 K HN 2.363 nan 8.250 nan 0.000 0.497 43 G N 1.556 110.390 108.800 0.056 0.000 2.162 43 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 43 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 43 G C -0.322 174.641 174.900 0.105 0.000 0.976 43 G CA 0.365 45.512 45.100 0.078 0.000 0.655 43 G HN 0.662 nan 8.290 nan 0.000 0.533 44 K N -1.087 119.373 120.400 0.101 0.000 4.405 44 K HA -0.165 4.155 4.320 -0.000 0.000 0.287 44 K C -2.377 174.327 176.600 0.174 0.000 0.905 44 K CA 0.687 57.044 56.287 0.117 0.000 0.867 44 K CB -0.956 31.594 32.500 0.084 0.000 1.652 44 K HN 0.477 nan 8.250 nan 0.000 0.435 45 P HA -0.045 nan 4.420 nan 0.000 0.268 45 P C -0.611 176.960 177.300 0.452 0.000 1.204 45 P CA 0.341 63.682 63.100 0.401 0.000 0.768 45 P CB 0.664 32.628 31.700 0.441 0.000 0.842 46 E N 2.330 122.764 120.200 0.391 0.000 2.390 46 E HA 0.490 4.839 4.350 -0.000 0.000 0.280 46 E C -3.225 173.038 176.600 -0.561 0.000 0.992 46 E CA -2.699 53.688 56.400 -0.022 0.000 0.790 46 E CB 1.070 30.748 29.700 -0.037 0.000 1.248 46 E HN 0.055 nan 8.360 nan 0.000 0.447 47 P HA 0.130 nan 4.420 nan 0.000 0.271 47 P C -0.618 176.350 177.300 -0.552 0.000 1.216 47 P CA -0.127 62.184 63.100 -1.316 0.000 0.776 47 P CB 0.520 31.550 31.700 -1.115 0.000 0.881 48 L N 2.635 123.633 121.223 -0.375 0.000 2.387 48 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 48 L C 1.104 177.911 176.870 -0.105 0.000 1.059 48 L CA -0.600 54.138 54.840 -0.170 0.000 0.801 48 L CB 1.065 43.078 42.059 -0.078 0.000 1.223 48 L HN 0.466 nan 8.230 nan 0.000 0.456 49 K N -1.056 119.323 120.400 -0.035 0.000 2.082 49 K HA 0.611 4.931 4.320 -0.000 0.000 0.242 49 K C -0.340 176.383 176.600 0.204 0.000 1.070 49 K CA -0.794 55.543 56.287 0.084 0.000 0.892 49 K CB 0.934 33.532 32.500 0.163 0.000 1.417 49 K HN 0.510 nan 8.250 nan 0.000 0.541 50 H N -0.188 118.860 119.070 -0.036 0.000 1.452 50 H HA -0.269 4.287 4.556 -0.000 0.000 0.090 50 H C 0.592 175.905 175.328 -0.025 0.000 0.623 50 H CA 2.162 58.191 56.048 -0.032 0.000 1.901 50 H CB -1.655 28.084 29.762 -0.039 0.000 2.257 50 H HN 0.954 nan 8.280 nan 0.000 0.961 51 N N 1.500 120.280 118.700 0.133 0.000 2.280 51 N HA 0.177 4.916 4.740 -0.000 0.000 0.192 51 N C 0.675 176.191 175.510 0.010 0.000 1.109 51 N CA 0.550 53.627 53.050 0.045 0.000 0.855 51 N CB 0.392 38.889 38.487 0.016 0.000 0.974 51 N HN 0.494 nan 8.380 nan 0.000 0.482 52 L N -0.252 120.980 121.223 0.016 0.000 2.965 52 L HA 0.299 4.639 4.340 -0.000 0.000 0.254 52 L C 0.433 177.394 176.870 0.153 0.000 1.220 52 L CA -0.469 54.361 54.840 -0.017 0.000 1.023 52 L CB 0.130 42.129 42.059 -0.100 0.000 1.355 52 L HN 0.101 nan 8.230 nan 0.000 0.545 53 S N 0.310 116.090 115.700 0.132 0.000 2.544 53 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 53 S C 1.263 175.980 174.600 0.197 0.000 1.276 53 S CA 1.106 59.372 58.200 0.111 0.000 1.075 53 S CB 0.510 63.749 63.200 0.065 0.000 0.849 53 S HN 0.702 nan 8.310 nan 0.000 0.494 54 G N 3.740 112.613 108.800 0.121 0.000 2.238 54 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 54 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 54 G C -0.083 174.825 174.900 0.013 0.000 0.996 54 G CA -0.172 44.968 45.100 0.068 0.000 0.632 54 G HN 0.609 nan 8.290 nan 0.000 0.503 55 F N -0.337 119.635 119.950 0.038 0.000 2.440 55 F HA 0.843 5.370 4.527 -0.001 0.000 0.328 55 F C 0.353 176.121 175.800 -0.052 0.000 1.070 55 F CA -1.064 56.967 58.000 0.051 0.000 1.011 55 F CB 0.931 39.931 39.000 0.001 0.000 1.226 55 F HN 0.063 nan 8.300 nan 0.000 0.491 56 W N -0.061 121.098 121.300 -0.235 0.000 2.762 56 W HA 0.684 5.344 4.660 -0.000 0.000 0.355 56 W C -0.443 175.855 176.519 -0.368 0.000 1.124 56 W CA -0.735 56.400 57.345 -0.350 0.000 1.141 56 W CB 1.616 30.782 29.460 -0.489 0.000 1.432 56 W HN 0.314 nan 8.180 nan 0.000 0.586 57 S N 0.672 116.432 115.700 0.100 0.000 2.540 57 S HA 0.767 5.236 4.470 -0.000 0.000 0.275 57 S C -1.091 173.682 174.600 0.288 0.000 1.123 57 S CA -0.793 57.518 58.200 0.185 0.000 0.907 57 S CB 0.923 64.191 63.200 0.113 0.000 1.081 57 S HN 0.479 nan 8.310 nan 0.000 0.476 58 R N 1.390 122.077 120.500 0.312 0.000 2.795 58 R HA 0.467 4.806 4.340 -0.000 0.000 0.275 58 R C -0.786 175.614 176.300 0.166 0.000 0.981 58 R CA -0.991 55.255 56.100 0.244 0.000 0.917 58 R CB 1.777 32.230 30.300 0.254 0.000 1.202 58 R HN 0.630 nan 8.270 nan 0.000 0.469 59 R N 2.802 123.372 120.500 0.116 0.000 2.216 59 R HA 0.184 4.524 4.340 -0.000 0.000 0.332 59 R C 0.427 176.763 176.300 0.060 0.000 1.056 59 R CA 0.020 56.168 56.100 0.080 0.000 0.901 59 R CB 0.432 30.763 30.300 0.052 0.000 1.039 59 R HN 0.676 nan 8.270 nan 0.000 0.456 60 I N 2.318 122.925 120.570 0.061 0.000 2.429 60 I HA -0.040 4.129 4.170 -0.000 0.000 0.247 60 I C 0.883 176.998 176.117 -0.004 0.000 1.099 60 I CA 0.864 62.173 61.300 0.015 0.000 1.422 60 I CB 0.138 38.138 38.000 0.000 0.000 1.112 60 I HN 0.710 nan 8.210 nan 0.000 0.430 61 T N -3.687 110.884 114.554 0.029 0.000 2.754 61 T HA 0.230 4.579 4.350 -0.000 0.000 0.296 61 T C 0.352 175.050 174.700 -0.003 0.000 1.205 61 T CA -0.596 61.513 62.100 0.015 0.000 1.009 61 T CB 2.104 71.001 68.868 0.047 0.000 1.368 61 T HN -0.028 nan 8.240 nan 0.000 0.509 62 E N 0.813 120.997 120.200 -0.027 0.000 2.110 62 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 62 E C 1.772 178.294 176.600 -0.129 0.000 0.988 62 E CA 2.396 58.758 56.400 -0.063 0.000 0.804 62 E CB -0.272 29.395 29.700 -0.056 0.000 0.745 62 E HN 0.808 nan 8.360 nan 0.000 0.458 63 E N -1.267 118.837 120.200 -0.159 0.000 2.112 63 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 63 E C 0.133 176.509 176.600 -0.374 0.000 0.979 63 E CA 0.702 56.914 56.400 -0.313 0.000 0.814 63 E CB -0.348 29.115 29.700 -0.395 0.000 0.762 63 E HN 0.368 nan 8.360 nan 0.000 0.460 64 H N 0.227 119.346 119.070 0.081 0.000 2.457 64 H HA 0.456 5.012 4.556 -0.000 0.000 0.335 64 H C -0.392 175.000 175.328 0.107 0.000 1.115 64 H CA -0.958 55.169 56.048 0.131 0.000 1.219 64 H CB 1.182 31.032 29.762 0.146 0.000 1.471 64 H HN -0.105 nan 8.280 nan 0.000 0.491 65 R N 1.728 122.394 120.500 0.276 0.000 2.740 65 R HA 0.328 4.668 4.340 -0.000 0.000 0.282 65 R C -1.150 175.295 176.300 0.242 0.000 0.969 65 R CA -1.316 54.917 56.100 0.221 0.000 0.918 65 R CB 2.529 32.955 30.300 0.210 0.000 1.175 65 R HN 0.423 nan 8.270 nan 0.000 0.464 66 L N 2.560 123.922 121.223 0.232 0.000 2.262 66 L HA 0.332 4.672 4.340 -0.000 0.000 0.288 66 L C -0.972 176.102 176.870 0.339 0.000 1.035 66 L CA -0.411 54.585 54.840 0.260 0.000 0.820 66 L CB 1.323 43.509 42.059 0.211 0.000 1.204 66 L HN 0.263 nan 8.230 nan 0.000 0.424 67 V N 7.059 127.155 119.914 0.302 0.000 2.427 67 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 67 V C -0.501 175.840 176.094 0.412 0.000 1.034 67 V CA -0.394 62.078 62.300 0.286 0.000 0.893 67 V CB 0.821 32.736 31.823 0.154 0.000 0.982 67 V HN 0.791 nan 8.190 nan 0.000 0.452 68 Y N 2.537 123.041 120.300 0.339 0.000 2.670 68 Y HA 0.923 5.473 4.550 -0.000 0.000 0.334 68 Y C -0.598 175.464 175.900 0.270 0.000 1.185 68 Y CA -1.236 57.035 58.100 0.286 0.000 1.053 68 Y CB 1.512 40.013 38.460 0.068 0.000 1.298 68 Y HN 0.726 nan 8.280 nan 0.000 0.459 69 A N 1.110 124.017 122.820 0.144 0.000 2.454 69 A HA 0.852 5.171 4.320 -0.000 0.000 0.302 69 A C -1.910 175.690 177.584 0.027 0.000 1.079 69 A CA -0.882 51.064 52.037 -0.152 0.000 0.731 69 A CB 1.735 20.304 19.000 -0.719 0.000 1.299 69 A HN 0.841 nan 8.150 nan 0.000 0.413 70 V N 1.322 121.253 119.914 0.028 0.000 2.604 70 V HA 0.768 4.887 4.120 -0.000 0.000 0.305 70 V C 0.466 176.564 176.094 0.006 0.000 1.043 70 V CA 0.071 62.369 62.300 -0.004 0.000 0.888 70 V CB 1.753 33.514 31.823 -0.103 0.000 0.995 70 V HN 1.270 nan 8.190 nan 0.000 0.429 71 T N -1.121 113.418 114.554 -0.024 0.000 2.807 71 T HA 0.387 4.736 4.350 -0.000 0.000 0.277 71 T C 0.521 175.210 174.700 -0.018 0.000 1.006 71 T CA -0.508 61.584 62.100 -0.014 0.000 1.006 71 T CB 1.609 70.463 68.868 -0.023 0.000 1.274 71 T HN 0.394 nan 8.240 nan 0.000 0.569 72 D N 1.176 121.569 120.400 -0.012 0.000 2.133 72 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 72 D C 1.199 177.481 176.300 -0.029 0.000 0.997 72 D CA 1.989 55.980 54.000 -0.015 0.000 0.840 72 D CB -0.147 40.647 40.800 -0.010 0.000 0.947 72 D HN 0.847 nan 8.370 nan 0.000 0.452 73 D N -1.478 118.903 120.400 -0.032 0.000 2.513 73 D HA 0.086 4.726 4.640 -0.000 0.000 0.222 73 D C -0.324 175.947 176.300 -0.049 0.000 1.210 73 D CA -0.277 53.700 54.000 -0.038 0.000 0.825 73 D CB -0.020 40.763 40.800 -0.028 0.000 1.037 73 D HN 0.077 nan 8.370 nan 0.000 0.506 74 S N -0.451 115.215 115.700 -0.057 0.000 2.570 74 S HA 0.594 5.063 4.470 -0.000 0.000 0.270 74 S C -1.409 173.138 174.600 -0.089 0.000 1.149 74 S CA -1.102 57.056 58.200 -0.069 0.000 0.837 74 S CB 2.077 65.246 63.200 -0.052 0.000 1.124 74 S HN 0.105 nan 8.310 nan 0.000 0.465 75 L N 2.132 123.284 121.223 -0.118 0.000 2.298 75 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 75 L C -1.486 175.299 176.870 -0.142 0.000 1.013 75 L CA -0.859 53.895 54.840 -0.143 0.000 0.824 75 L CB 0.651 42.574 42.059 -0.227 0.000 1.221 75 L HN 0.801 nan 8.230 nan 0.000 0.418 76 L N 6.250 127.436 121.223 -0.060 0.000 2.272 76 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 76 L C -0.446 176.441 176.870 0.028 0.000 1.032 76 L CA -0.572 54.251 54.840 -0.028 0.000 0.810 76 L CB 1.278 43.356 42.059 0.031 0.000 1.205 76 L HN 0.423 nan 8.230 nan 0.000 0.422 77 I N 2.899 123.401 120.570 -0.114 0.000 2.297 77 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 77 I C 1.078 177.271 176.117 0.127 0.000 1.033 77 I CA 0.061 61.309 61.300 -0.086 0.000 1.253 77 I CB 1.180 38.828 38.000 -0.586 0.000 1.396 77 I HN 0.730 nan 8.210 nan 0.000 0.476 78 A N 5.326 128.288 122.820 0.236 0.000 2.030 78 A HA 0.620 4.940 4.320 -0.000 0.000 0.215 78 A C 0.973 178.665 177.584 0.180 0.000 1.164 78 A CA 0.922 53.076 52.037 0.196 0.000 0.697 78 A CB 0.232 19.274 19.000 0.069 0.000 0.827 78 A HN 0.831 nan 8.150 nan 0.000 0.457 79 A N -2.655 120.293 122.820 0.213 0.000 2.583 79 A HA 0.463 4.783 4.320 -0.000 0.000 0.292 79 A C -0.382 177.372 177.584 0.284 0.000 1.045 79 A CA 0.154 52.338 52.037 0.245 0.000 0.672 79 A CB -0.086 19.030 19.000 0.194 0.000 1.283 79 A HN 1.312 nan 8.150 nan 0.000 0.419 80 C N -0.293 119.208 119.300 0.334 0.000 3.359 80 C HA 0.825 5.284 4.460 -0.000 0.000 0.279 80 C C -0.206 175.048 174.990 0.438 0.000 2.476 80 C CA -0.330 58.910 59.018 0.370 0.000 1.566 80 C CB -1.252 26.758 27.740 0.451 0.000 3.185 80 C HN 0.941 nan 8.230 nan 0.000 0.435 81 R N 0.336 121.036 120.500 0.334 0.000 2.535 81 R HA 0.564 4.903 4.340 -0.000 0.000 0.274 81 R C -0.933 175.520 176.300 0.256 0.000 1.090 81 R CA -0.130 56.099 56.100 0.215 0.000 0.930 81 R CB 1.303 31.462 30.300 -0.235 0.000 1.223 81 R HN 0.531 nan 8.270 nan 0.000 0.441 82 Y N 0.584 121.304 120.300 0.700 0.000 2.925 82 Y HA -0.420 4.130 4.550 -0.000 0.000 0.464 82 Y C 0.065 176.162 175.900 0.329 0.000 1.216 82 Y CA 1.310 59.626 58.100 0.360 0.000 2.433 82 Y CB -0.985 37.605 38.460 0.216 0.000 1.252 82 Y HN 0.931 nan 8.280 nan 0.000 0.636 83 H N 0.000 119.235 119.070 0.274 0.000 2.539 83 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 83 H CA 0.000 56.127 56.048 0.131 0.000 1.023 83 H CB 0.000 29.808 29.762 0.077 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496