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 1enm_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGGT cPALWccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGSK cQYRc 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.182 176.300 -0.197 0.000 0.893 2 R CA 0.000 55.842 56.100 -0.431 0.000 0.921 2 R CB 0.000 30.022 30.300 -0.463 0.000 0.687 3 c N -1.988 116.500 118.600 -0.186 0.000 3.306 3 c HA 0.910 5.459 4.570 -0.035 0.000 0.335 3 c C 0.815 174.855 174.090 -0.082 0.000 1.382 3 c CA 0.081 56.357 56.329 -0.087 0.000 1.254 3 c CB 1.193 43.692 42.510 -0.018 0.000 1.555 3 c HN 1.469 nan 8.230 nan 0.000 0.463 4 G N 1.448 110.215 108.800 -0.055 0.000 2.641 4 G HA2 -0.013 3.926 3.960 -0.035 0.000 0.254 4 G HA3 -0.013 3.926 3.960 -0.035 0.000 0.254 4 G C 0.956 175.819 174.900 -0.060 0.000 1.315 4 G CA 1.036 46.106 45.100 -0.049 0.000 0.907 4 G HN 2.608 nan 8.290 nan 0.000 0.572 5 S N -1.371 114.294 115.700 -0.058 0.000 2.382 5 S HA -0.119 4.330 4.470 -0.035 0.000 0.228 5 S C 1.909 176.473 174.600 -0.061 0.000 1.027 5 S CA 2.187 60.353 58.200 -0.057 0.000 0.991 5 S CB -0.113 63.053 63.200 -0.057 0.000 0.823 5 S HN 0.679 nan 8.310 nan 0.000 0.469 6 Q N 0.691 120.450 119.800 -0.069 0.000 2.302 6 Q HA 0.214 4.533 4.340 -0.035 0.000 0.202 6 Q C 2.068 178.005 176.000 -0.106 0.000 0.936 6 Q CA 1.163 56.926 55.803 -0.067 0.000 0.886 6 Q CB -0.473 28.240 28.738 -0.042 0.000 0.986 6 Q HN 0.726 nan 8.270 nan 0.000 0.487 7 G N -0.943 107.773 108.800 -0.140 0.000 3.088 7 G HA2 0.313 4.252 3.960 -0.035 0.000 0.217 7 G HA3 0.313 4.252 3.960 -0.035 0.000 0.217 7 G C 0.828 175.645 174.900 -0.138 0.000 1.159 7 G CA 0.395 45.377 45.100 -0.195 0.000 0.760 7 G HN 0.421 nan 8.290 nan 0.000 0.550 8 G N -1.445 107.299 108.800 -0.094 0.000 2.184 8 G HA2 0.269 4.208 3.960 -0.035 0.000 0.206 8 G HA3 0.269 4.208 3.960 -0.035 0.000 0.206 8 G C 1.115 175.980 174.900 -0.058 0.000 0.995 8 G CA 0.740 45.798 45.100 -0.071 0.000 0.651 8 G HN 1.779 nan 8.290 nan 0.000 0.511 9 G N -1.089 107.675 108.800 -0.059 0.000 2.176 9 G HA2 0.204 4.143 3.960 -0.035 0.000 0.253 9 G HA3 0.204 4.143 3.960 -0.035 0.000 0.253 9 G C 1.460 176.333 174.900 -0.044 0.000 0.979 9 G CA 1.008 46.080 45.100 -0.047 0.000 0.641 9 G HN 2.091 nan 8.290 nan 0.000 0.530 10 G N -0.382 108.388 108.800 -0.049 0.000 2.594 10 G HA2 0.500 4.440 3.960 -0.035 0.000 0.243 10 G HA3 0.500 4.440 3.960 -0.035 0.000 0.243 10 G C 0.148 175.027 174.900 -0.034 0.000 1.229 10 G CA 0.900 45.975 45.100 -0.041 0.000 0.843 10 G HN 0.505 nan 8.290 nan 0.000 0.578 11 T N 0.168 114.702 114.554 -0.033 0.000 2.907 11 T HA 0.295 4.624 4.350 -0.035 0.000 0.284 11 T C 0.325 175.013 174.700 -0.021 0.000 1.004 11 T CA -0.287 61.794 62.100 -0.031 0.000 1.063 11 T CB 0.926 69.763 68.868 -0.051 0.000 0.992 11 T HN 0.598 nan 8.240 nan 0.000 0.483 12 c N 4.516 123.117 118.600 0.002 0.000 2.652 12 c HA 0.295 4.844 4.570 -0.035 0.000 0.412 12 c C -1.926 172.163 174.090 -0.003 0.000 1.294 12 c CA -1.204 55.147 56.329 0.036 0.000 2.127 12 c CB -0.388 42.193 42.510 0.118 0.000 2.691 12 c HN 0.637 nan 8.230 nan 0.000 0.615 13 P HA 0.213 nan 4.420 nan 0.000 0.265 13 P C 0.302 177.556 177.300 -0.077 0.000 1.193 13 P CA 1.448 64.537 63.100 -0.019 0.000 0.765 13 P CB 0.348 32.062 31.700 0.023 0.000 0.823 14 A N 3.304 126.026 122.820 -0.165 0.000 3.021 14 A HA -0.172 4.127 4.320 -0.035 0.000 0.257 14 A C 0.845 178.139 177.584 -0.483 0.000 1.277 14 A CA 0.541 52.386 52.037 -0.321 0.000 1.012 14 A CB -2.273 16.471 19.000 -0.427 0.000 1.147 14 A HN 0.537 nan 8.150 nan 0.000 0.861 15 L N -4.039 116.973 121.223 -0.352 0.000 3.737 15 L HA -0.243 4.076 4.340 -0.035 0.000 0.418 15 L C 0.710 177.475 176.870 -0.175 0.000 1.216 15 L CA 1.791 56.418 54.840 -0.356 0.000 0.915 15 L CB -2.538 39.063 42.059 -0.764 0.000 1.834 15 L HN 0.723 nan 8.230 nan 0.000 0.943 16 W N -0.553 120.724 121.300 -0.037 0.000 2.030 16 W HA 0.271 4.907 4.660 -0.039 0.000 0.360 16 W C 1.254 177.759 176.519 -0.024 0.000 1.370 16 W CA -0.871 56.466 57.345 -0.013 0.000 1.433 16 W CB 0.608 30.046 29.460 -0.038 0.000 1.204 16 W HN 0.210 nan 8.180 nan 0.000 0.649 17 c N 1.309 120.126 118.600 0.361 0.000 2.605 17 c HA 0.241 4.790 4.570 -0.035 0.000 0.404 17 c C 0.400 174.582 174.090 0.153 0.000 1.284 17 c CA -1.153 55.264 56.329 0.147 0.000 2.199 17 c CB -0.308 42.199 42.510 -0.005 0.000 2.647 17 c HN 0.528 nan 8.230 nan 0.000 0.604 18 c N 4.134 122.806 118.600 0.120 0.000 2.281 18 c HA 0.631 5.180 4.570 -0.035 0.000 0.325 18 c C 0.892 175.057 174.090 0.127 0.000 1.282 18 c CA -0.193 56.219 56.329 0.139 0.000 1.640 18 c CB -0.693 41.858 42.510 0.068 0.000 2.288 18 c HN 1.109 nan 8.230 nan 0.000 0.507 19 S N 4.992 120.825 115.700 0.221 0.000 2.634 19 S HA 0.284 4.733 4.470 -0.035 0.000 0.261 19 S C 1.207 175.808 174.600 0.001 0.000 1.271 19 S CA -0.130 58.148 58.200 0.130 0.000 0.985 19 S CB 0.434 63.793 63.200 0.265 0.000 0.968 19 S HN 0.952 nan 8.310 nan 0.000 0.568 20 I N -2.656 117.765 120.570 -0.250 0.000 2.756 20 I HA 0.059 4.208 4.170 -0.035 0.000 0.262 20 I C 1.162 177.053 176.117 -0.377 0.000 1.225 20 I CA 0.519 61.579 61.300 -0.400 0.000 1.472 20 I CB -0.414 37.201 38.000 -0.642 0.000 1.094 20 I HN 0.547 nan 8.210 nan 0.000 0.454 21 W N 2.420 123.747 121.300 0.046 0.000 3.180 21 W HA 0.344 4.978 4.660 -0.043 0.000 0.254 21 W C 1.496 178.064 176.519 0.081 0.000 1.318 21 W CA 0.583 57.995 57.345 0.112 0.000 1.608 21 W CB -0.360 29.224 29.460 0.208 0.000 1.124 21 W HN 0.499 nan 8.180 nan 0.000 0.694 22 G N 0.103 108.994 108.800 0.152 0.000 2.171 22 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.238 22 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.238 22 G C -0.719 174.018 174.900 -0.271 0.000 1.039 22 G CA -0.442 44.609 45.100 -0.080 0.000 0.759 22 G HN 0.206 nan 8.290 nan 0.000 0.501 23 W N -1.195 120.223 121.300 0.197 0.000 2.781 23 W HA 0.677 5.341 4.660 0.006 0.000 0.345 23 W C 0.499 177.183 176.519 0.275 0.000 1.085 23 W CA -1.168 56.309 57.345 0.220 0.000 1.198 23 W CB 1.218 30.838 29.460 0.267 0.000 1.423 23 W HN 0.258 nan 8.180 nan 0.000 0.532 24 c N 2.008 120.858 118.600 0.417 0.000 2.405 24 c HA 0.982 5.531 4.570 -0.035 0.000 0.365 24 c C 0.815 174.797 174.090 -0.180 0.000 1.233 24 c CA 0.018 56.466 56.329 0.199 0.000 2.230 24 c CB 0.166 42.775 42.510 0.165 0.000 2.443 24 c HN 0.834 nan 8.230 nan 0.000 0.556 25 G N 1.339 109.802 108.800 -0.563 0.000 2.489 25 G HA2 0.533 4.472 3.960 -0.035 0.000 0.305 25 G HA3 0.533 4.472 3.960 -0.035 0.000 0.305 25 G C -1.040 173.202 174.900 -1.097 0.000 1.311 25 G CA -0.038 44.230 45.100 -1.386 0.000 0.813 25 G HN 0.554 nan 8.290 nan 0.000 0.480 26 D N -1.636 118.090 120.400 -1.124 0.000 2.556 26 D HA 0.236 4.855 4.640 -0.035 0.000 0.237 26 D C 0.884 176.937 176.300 -0.411 0.000 1.296 26 D CA 0.652 53.974 54.000 -1.129 0.000 0.807 26 D CB 0.160 39.803 40.800 -1.928 0.000 1.084 26 D HN 0.592 nan 8.370 nan 0.000 0.510 27 S N -0.815 114.780 115.700 -0.176 0.000 2.798 27 S HA 0.423 4.873 4.470 -0.035 0.000 0.312 27 S C 1.162 175.762 174.600 0.001 0.000 1.122 27 S CA -0.432 57.819 58.200 0.086 0.000 0.949 27 S CB 2.296 65.568 63.200 0.119 0.000 1.235 27 S HN -0.105 nan 8.310 nan 0.000 0.552 28 E N 1.833 122.100 120.200 0.111 0.000 2.065 28 E HA -0.125 4.204 4.350 -0.035 0.000 0.201 28 E C -0.942 175.609 176.600 -0.082 0.000 1.016 28 E CA 2.587 58.995 56.400 0.013 0.000 0.818 28 E CB -1.600 28.210 29.700 0.185 0.000 0.749 28 E HN 0.554 nan 8.360 nan 0.000 0.453 29 P HA -0.129 nan 4.420 nan 0.000 0.225 29 P C 0.577 177.749 177.300 -0.213 0.000 1.148 29 P CA 1.358 64.383 63.100 -0.125 0.000 0.779 29 P CB -0.146 31.407 31.700 -0.245 0.000 0.780 30 Y N -1.637 118.603 120.300 -0.100 0.000 2.441 30 Y HA 0.065 4.592 4.550 -0.039 0.000 0.288 30 Y C 2.570 178.318 175.900 -0.252 0.000 1.118 30 Y CA 0.675 58.712 58.100 -0.105 0.000 1.215 30 Y CB -0.821 37.554 38.460 -0.142 0.000 1.118 30 Y HN -0.054 nan 8.280 nan 0.000 0.547 31 c N -0.785 117.591 118.600 -0.374 0.000 2.791 31 c HA 0.426 4.975 4.570 -0.035 0.000 0.288 31 c C 2.096 175.784 174.090 -0.670 0.000 1.271 31 c CA 0.399 56.261 56.329 -0.779 0.000 1.726 31 c CB -0.857 40.462 42.510 -1.986 0.000 2.145 31 c HN 0.613 nan 8.230 nan 0.000 0.572 32 G N 0.138 108.663 108.800 -0.460 0.000 3.411 32 G HA2 0.140 4.080 3.960 -0.035 0.000 0.186 32 G HA3 0.140 4.080 3.960 -0.035 0.000 0.186 32 G C 1.198 176.084 174.900 -0.024 0.000 1.766 32 G CA -0.107 44.942 45.100 -0.085 0.000 0.971 32 G HN 0.276 nan 8.290 nan 0.000 0.590 33 R N -0.152 120.360 120.500 0.020 0.000 2.105 33 R HA -0.091 4.228 4.340 -0.035 0.000 0.239 33 R C 1.886 178.161 176.300 -0.041 0.000 1.135 33 R CA 2.038 58.143 56.100 0.008 0.000 0.967 33 R CB -0.603 29.715 30.300 0.029 0.000 0.861 33 R HN 0.468 nan 8.270 nan 0.000 0.442 34 T N -2.092 112.427 114.554 -0.059 0.000 3.251 34 T HA 0.183 4.512 4.350 -0.035 0.000 0.259 34 T C 0.379 174.982 174.700 -0.162 0.000 0.998 34 T CA -0.589 61.424 62.100 -0.145 0.000 0.905 34 T CB -0.591 68.215 68.868 -0.104 0.000 1.067 34 T HN 0.208 nan 8.240 nan 0.000 0.569 35 c N 1.362 119.894 118.600 -0.114 0.000 2.463 35 c HA 0.441 4.990 4.570 -0.035 0.000 0.380 35 c C 1.716 175.754 174.090 -0.086 0.000 1.264 35 c CA -0.314 55.959 56.329 -0.092 0.000 2.161 35 c CB 0.783 43.231 42.510 -0.103 0.000 2.515 35 c HN 0.828 nan 8.230 nan 0.000 0.565 36 E N 2.439 122.599 120.200 -0.066 0.000 2.110 36 E HA 0.078 4.407 4.350 -0.035 0.000 0.193 36 E C 0.118 176.699 176.600 -0.031 0.000 0.950 36 E CA 0.509 56.872 56.400 -0.061 0.000 0.840 36 E CB 0.223 29.882 29.700 -0.069 0.000 0.809 36 E HN 0.912 nan 8.360 nan 0.000 0.465 37 N N -0.926 117.769 118.700 -0.010 0.000 2.525 37 N HA 0.157 4.876 4.740 -0.035 0.000 0.270 37 N C -1.307 174.217 175.510 0.023 0.000 1.321 37 N CA -0.684 52.368 53.050 0.003 0.000 0.797 37 N CB 1.258 39.743 38.487 -0.004 0.000 1.529 37 N HN -0.185 nan 8.380 nan 0.000 0.491 38 K N -0.912 119.506 120.400 0.031 0.000 3.148 38 K HA -0.138 4.161 4.320 -0.035 0.000 0.267 38 K C -0.728 175.921 176.600 0.081 0.000 0.996 38 K CA 0.427 56.750 56.287 0.060 0.000 0.737 38 K CB -2.744 29.789 32.500 0.054 0.000 1.308 38 K HN 0.716 nan 8.250 nan 0.000 0.470 39 c N -0.534 118.104 118.600 0.063 0.000 2.422 39 c HA 0.342 4.891 4.570 -0.035 0.000 0.364 39 c C 2.203 176.396 174.090 0.172 0.000 1.251 39 c CA -0.951 55.400 56.329 0.037 0.000 2.441 39 c CB 0.185 42.708 42.510 0.021 0.000 2.393 39 c HN 0.603 nan 8.230 nan 0.000 0.606 40 W N 1.383 122.752 121.300 0.115 0.000 2.350 40 W HA -0.105 4.538 4.660 -0.029 0.000 0.289 40 W C 2.475 179.046 176.519 0.086 0.000 1.215 40 W CA 1.865 59.275 57.345 0.109 0.000 1.236 40 W CB -1.437 28.081 29.460 0.097 0.000 1.130 40 W HN 0.844 nan 8.180 nan 0.000 0.541 41 S N -0.673 115.200 115.700 0.289 0.000 2.607 41 S HA 0.087 4.536 4.470 -0.035 0.000 0.224 41 S C 1.779 176.462 174.600 0.139 0.000 0.969 41 S CA 0.930 59.240 58.200 0.184 0.000 0.927 41 S CB -0.473 62.807 63.200 0.135 0.000 0.772 41 S HN 0.117 nan 8.310 nan 0.000 0.533 42 G N 0.567 109.456 108.800 0.148 0.000 3.042 42 G HA2 0.145 4.084 3.960 -0.035 0.000 0.212 42 G HA3 0.145 4.084 3.960 -0.035 0.000 0.212 42 G C 0.141 175.110 174.900 0.115 0.000 1.166 42 G CA -0.500 44.667 45.100 0.112 0.000 0.767 42 G HN 0.624 nan 8.290 nan 0.000 0.546 43 E N 1.053 121.338 120.200 0.142 0.000 2.452 43 E HA 0.120 4.449 4.350 -0.035 0.000 0.261 43 E C 0.313 176.963 176.600 0.084 0.000 0.987 43 E CA -0.405 56.077 56.400 0.137 0.000 0.926 43 E CB 0.514 30.315 29.700 0.169 0.000 0.934 43 E HN 0.191 nan 8.360 nan 0.000 0.452 44 R N 1.595 122.132 120.500 0.061 0.000 2.734 44 R HA -0.022 4.297 4.340 -0.035 0.000 0.266 44 R C 1.526 177.780 176.300 -0.076 0.000 1.044 44 R CA 0.536 56.638 56.100 0.004 0.000 1.128 44 R CB 0.436 30.736 30.300 0.000 0.000 1.010 44 R HN 0.700 nan 8.270 nan 0.000 0.461 45 S N 0.325 115.967 115.700 -0.098 0.000 2.474 45 S HA -0.141 4.308 4.470 -0.035 0.000 0.235 45 S C 0.931 175.309 174.600 -0.369 0.000 0.997 45 S CA 1.302 59.387 58.200 -0.192 0.000 0.949 45 S CB -0.150 62.996 63.200 -0.091 0.000 0.766 45 S HN 0.780 nan 8.310 nan 0.000 0.517 46 D N -0.302 119.960 120.400 -0.229 0.000 2.349 46 D HA 0.009 4.628 4.640 -0.035 0.000 0.214 46 D C 0.339 176.635 176.300 -0.006 0.000 1.063 46 D CA -0.044 53.877 54.000 -0.133 0.000 0.847 46 D CB -0.874 39.940 40.800 0.023 0.000 0.933 46 D HN 0.459 nan 8.370 nan 0.000 0.513 47 H N -0.997 118.166 119.070 0.154 0.000 3.179 47 H HA -0.170 4.364 4.556 -0.035 0.000 0.250 47 H C -0.157 175.281 175.328 0.184 0.000 1.142 47 H CA 0.955 57.120 56.048 0.195 0.000 1.165 47 H CB -1.766 28.157 29.762 0.268 0.000 1.253 47 H HN 0.393 nan 8.280 nan 0.000 0.325 48 R N 0.404 120.952 120.500 0.081 0.000 2.531 48 R HA 0.471 4.790 4.340 -0.035 0.000 0.273 48 R C 0.838 177.061 176.300 -0.128 0.000 1.070 48 R CA 0.645 56.607 56.100 -0.230 0.000 1.112 48 R CB 1.331 31.436 30.300 -0.326 0.000 1.049 48 R HN 0.426 nan 8.270 nan 0.000 0.508 49 c N -1.562 116.912 118.600 -0.210 0.000 3.311 49 c HA 0.945 5.494 4.570 -0.035 0.000 0.366 49 c C 0.364 174.398 174.090 -0.094 0.000 1.694 49 c CA -0.083 56.201 56.329 -0.076 0.000 1.244 49 c CB 0.743 43.208 42.510 -0.074 0.000 2.038 49 c HN 1.060 nan 8.230 nan 0.000 0.436 50 G N -0.599 108.238 108.800 0.061 0.000 2.710 50 G HA2 0.412 4.351 3.960 -0.035 0.000 0.668 50 G HA3 0.412 4.351 3.960 -0.035 0.000 0.668 50 G C 0.582 175.529 174.900 0.078 0.000 1.320 50 G CA 0.261 45.413 45.100 0.086 0.000 0.860 50 G HN 2.414 nan 8.290 nan 0.000 0.538 51 A N -0.427 122.424 122.820 0.051 0.000 2.019 51 A HA 0.340 4.639 4.320 -0.035 0.000 0.219 51 A C 2.888 180.466 177.584 -0.009 0.000 1.164 51 A CA 3.034 55.082 52.037 0.018 0.000 0.644 51 A CB -0.759 18.246 19.000 0.009 0.000 0.805 51 A HN 2.470 nan 8.150 nan 0.000 0.449 52 A N -0.250 122.552 122.820 -0.030 0.000 2.070 52 A HA 0.083 4.382 4.320 -0.035 0.000 0.220 52 A C 1.665 179.224 177.584 -0.040 0.000 1.159 52 A CA 1.717 53.729 52.037 -0.042 0.000 0.656 52 A CB -0.644 18.318 19.000 -0.063 0.000 0.800 52 A HN 1.135 nan 8.150 nan 0.000 0.453 53 V N -4.756 115.135 119.914 -0.039 0.000 3.085 53 V HA 0.610 4.709 4.120 -0.035 0.000 0.345 53 V C 0.947 177.037 176.094 -0.007 0.000 1.397 53 V CA 0.136 62.418 62.300 -0.030 0.000 1.165 53 V CB -0.797 30.998 31.823 -0.047 0.000 1.153 53 V HN 1.350 nan 8.190 nan 0.000 0.495 54 G N 1.471 110.268 108.800 -0.004 0.000 2.182 54 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.248 54 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.248 54 G C 0.133 175.032 174.900 -0.003 0.000 1.042 54 G CA 0.079 45.175 45.100 -0.006 0.000 0.775 54 G HN 0.736 nan 8.290 nan 0.000 0.501 55 N N -1.399 117.319 118.700 0.030 0.000 2.714 55 N HA -0.130 4.589 4.740 -0.035 0.000 0.253 55 N C -1.684 173.832 175.510 0.009 0.000 1.024 55 N CA 1.509 54.573 53.050 0.022 0.000 0.726 55 N CB -0.808 37.585 38.487 -0.157 0.000 0.908 55 N HN 0.637 nan 8.380 nan 0.000 0.542 56 P HA 0.214 nan 4.420 nan 0.000 0.272 56 P C -2.347 175.068 177.300 0.191 0.000 1.240 56 P CA -0.778 62.383 63.100 0.101 0.000 0.791 56 P CB 0.363 32.117 31.700 0.090 0.000 0.978 57 P HA 0.150 nan 4.420 nan 0.000 0.274 57 P C -0.463 176.996 177.300 0.265 0.000 1.256 57 P CA -0.115 63.131 63.100 0.243 0.000 0.795 57 P CB 0.578 32.405 31.700 0.212 0.000 1.038 58 c N -0.511 118.271 118.600 0.303 0.000 2.486 58 c HA 0.737 5.286 4.570 -0.035 0.000 0.348 58 c C 1.371 175.647 174.090 0.310 0.000 1.203 58 c CA -0.206 56.271 56.329 0.247 0.000 1.911 58 c CB 1.311 43.930 42.510 0.181 0.000 2.340 58 c HN 0.726 nan 8.230 nan 0.000 0.511 59 G N -0.214 108.700 108.800 0.189 0.000 2.553 59 G HA2 0.333 4.272 3.960 -0.035 0.000 0.278 59 G HA3 0.333 4.272 3.960 -0.035 0.000 0.278 59 G C -0.495 174.277 174.900 -0.213 0.000 1.349 59 G CA -0.191 44.970 45.100 0.102 0.000 1.037 59 G HN 0.847 nan 8.290 nan 0.000 0.508 60 Q N -0.065 119.297 119.800 -0.730 0.000 2.274 60 Q HA 0.064 4.383 4.340 -0.035 0.000 0.280 60 Q C -0.282 175.374 176.000 -0.573 0.000 1.047 60 Q CA 0.340 55.335 55.803 -1.346 0.000 0.907 60 Q CB 0.102 27.973 28.738 -1.446 0.000 1.171 60 Q HN 0.595 nan 8.270 nan 0.000 0.381 61 D N 2.377 122.560 120.400 -0.361 0.000 2.945 61 D HA -0.198 4.421 4.640 -0.035 0.000 0.225 61 D C -0.826 175.433 176.300 -0.069 0.000 1.158 61 D CA 1.071 54.995 54.000 -0.127 0.000 0.805 61 D CB -0.442 40.273 40.800 -0.141 0.000 1.098 61 D HN 0.593 nan 8.370 nan 0.000 0.426 62 R N -0.533 119.944 120.500 -0.039 0.000 2.637 62 R HA 0.685 5.004 4.340 -0.035 0.000 0.291 62 R C -0.361 175.985 176.300 0.076 0.000 0.963 62 R CA -0.497 55.587 56.100 -0.028 0.000 0.901 62 R CB 1.978 32.236 30.300 -0.071 0.000 1.160 62 R HN 0.044 nan 8.270 nan 0.000 0.457 63 c N 0.485 119.120 118.600 0.058 0.000 2.719 63 c HA 0.464 5.013 4.570 -0.035 0.000 0.327 63 c C 0.063 174.180 174.090 0.046 0.000 1.238 63 c CA -0.999 55.380 56.329 0.083 0.000 1.727 63 c CB 1.665 44.237 42.510 0.105 0.000 2.256 63 c HN 0.881 nan 8.230 nan 0.000 0.489 64 c N 3.470 122.003 118.600 -0.111 0.000 2.256 64 c HA 0.568 5.117 4.570 -0.035 0.000 0.333 64 c C 1.056 175.044 174.090 -0.170 0.000 1.183 64 c CA -0.047 56.129 56.329 -0.255 0.000 1.692 64 c CB -1.643 40.292 42.510 -0.959 0.000 2.274 64 c HN 1.057 nan 8.230 nan 0.000 0.509 65 S N 4.193 119.920 115.700 0.045 0.000 2.596 65 S HA 0.143 4.592 4.470 -0.035 0.000 0.260 65 S C 1.279 175.798 174.600 -0.136 0.000 1.336 65 S CA 0.050 58.238 58.200 -0.019 0.000 0.993 65 S CB 0.893 64.103 63.200 0.017 0.000 0.923 65 S HN 1.481 nan 8.310 nan 0.000 0.567 66 V N -1.147 118.617 119.914 -0.250 0.000 2.913 66 V HA -0.085 4.014 4.120 -0.035 0.000 0.260 66 V C 1.966 177.877 176.094 -0.304 0.000 1.098 66 V CA 1.396 63.517 62.300 -0.297 0.000 1.121 66 V CB -1.593 30.021 31.823 -0.348 0.000 0.714 66 V HN 0.915 nan 8.190 nan 0.000 0.487 67 H N 1.591 120.679 119.070 0.030 0.000 2.529 67 H HA 0.285 4.820 4.556 -0.035 0.000 0.277 67 H C 2.061 177.441 175.328 0.087 0.000 0.999 67 H CA 0.925 57.047 56.048 0.124 0.000 1.256 67 H CB 0.316 30.214 29.762 0.226 0.000 1.402 67 H HN 0.678 nan 8.280 nan 0.000 0.566 68 G N -0.687 108.145 108.800 0.053 0.000 2.141 68 G HA2 -0.157 3.782 3.960 -0.035 0.000 0.164 68 G HA3 -0.157 3.782 3.960 -0.035 0.000 0.164 68 G C -0.418 174.242 174.900 -0.400 0.000 1.009 68 G CA -0.346 44.605 45.100 -0.248 0.000 0.677 68 G HN 0.201 nan 8.290 nan 0.000 0.508 69 W N -0.697 120.669 121.300 0.109 0.000 2.864 69 W HA 0.581 5.221 4.660 -0.034 0.000 0.343 69 W C 0.256 176.902 176.519 0.212 0.000 1.109 69 W CA -1.252 56.200 57.345 0.177 0.000 1.192 69 W CB 1.727 31.342 29.460 0.258 0.000 1.426 69 W HN 0.157 nan 8.180 nan 0.000 0.529 70 c N 1.833 120.636 118.600 0.339 0.000 2.536 70 c HA 0.837 5.386 4.570 -0.035 0.000 0.396 70 c C 0.848 174.841 174.090 -0.162 0.000 1.279 70 c CA 0.368 56.778 56.329 0.136 0.000 2.148 70 c CB 0.194 42.774 42.510 0.117 0.000 2.584 70 c HN 0.747 nan 8.230 nan 0.000 0.579 71 G N 1.179 109.628 108.800 -0.586 0.000 2.550 71 G HA2 0.640 4.579 3.960 -0.035 0.000 0.293 71 G HA3 0.640 4.579 3.960 -0.035 0.000 0.293 71 G C -0.976 173.474 174.900 -0.750 0.000 1.402 71 G CA -0.078 44.232 45.100 -1.317 0.000 0.784 71 G HN 1.022 nan 8.290 nan 0.000 0.482 72 G N -1.699 106.777 108.800 -0.539 0.000 2.441 72 G HA2 0.905 4.844 3.960 -0.035 0.000 0.334 72 G HA3 0.905 4.844 3.960 -0.035 0.000 0.334 72 G C 0.439 175.337 174.900 -0.004 0.000 1.161 72 G CA 0.303 45.296 45.100 -0.179 0.000 0.935 72 G HN 2.191 nan 8.290 nan 0.000 0.488 73 G N 0.617 109.455 108.800 0.063 0.000 2.661 73 G HA2 -0.192 3.747 3.960 -0.035 0.000 0.685 73 G HA3 -0.192 3.747 3.960 -0.035 0.000 0.685 73 G C 0.677 175.668 174.900 0.151 0.000 1.298 73 G CA 0.099 45.263 45.100 0.106 0.000 0.855 73 G HN 0.714 nan 8.290 nan 0.000 0.560 74 N N 0.251 119.013 118.700 0.103 0.000 2.149 74 N HA -0.112 4.607 4.740 -0.035 0.000 0.188 74 N C 1.489 177.046 175.510 0.078 0.000 1.019 74 N CA 1.745 54.843 53.050 0.080 0.000 0.857 74 N CB -0.308 38.208 38.487 0.049 0.000 0.997 74 N HN 0.594 nan 8.380 nan 0.000 0.426 75 D N -0.177 120.274 120.400 0.086 0.000 2.190 75 D HA -0.140 4.480 4.640 -0.035 0.000 0.200 75 D C 1.305 177.531 176.300 -0.123 0.000 0.992 75 D CA 1.153 55.134 54.000 -0.030 0.000 0.854 75 D CB -0.108 40.645 40.800 -0.079 0.000 0.936 75 D HN 0.441 nan 8.370 nan 0.000 0.462 76 Y N -1.591 118.730 120.300 0.035 0.000 2.535 76 Y HA 0.179 4.708 4.550 -0.035 0.000 0.266 76 Y C 2.147 178.053 175.900 0.010 0.000 1.088 76 Y CA -0.023 58.096 58.100 0.031 0.000 1.285 76 Y CB 0.268 38.748 38.460 0.033 0.000 1.166 76 Y HN -0.023 nan 8.280 nan 0.000 0.525 77 c N -0.822 117.887 118.600 0.180 0.000 3.070 77 c HA 0.333 4.882 4.570 -0.035 0.000 0.280 77 c C 1.069 175.208 174.090 0.081 0.000 1.264 77 c CA -0.131 56.271 56.329 0.121 0.000 1.690 77 c CB -0.753 41.831 42.510 0.124 0.000 2.049 77 c HN 0.167 nan 8.230 nan 0.000 0.636 78 S N 0.194 115.930 115.700 0.060 0.000 2.713 78 S HA 0.566 5.016 4.470 -0.035 0.000 0.283 78 S C 0.588 175.201 174.600 0.021 0.000 1.161 78 S CA -0.231 57.994 58.200 0.041 0.000 0.999 78 S CB 0.836 64.058 63.200 0.036 0.000 1.039 78 S HN 0.558 nan 8.310 nan 0.000 0.548 79 G N 0.472 109.284 108.800 0.020 0.000 2.464 79 G HA2 0.251 4.190 3.960 -0.035 0.000 0.231 79 G HA3 0.251 4.190 3.960 -0.035 0.000 0.231 79 G C 0.786 175.684 174.900 -0.004 0.000 1.267 79 G CA 0.432 45.538 45.100 0.010 0.000 0.863 79 G HN 0.911 nan 8.290 nan 0.000 0.559 80 S N 0.416 116.110 115.700 -0.011 0.000 2.427 80 S HA -0.301 4.148 4.470 -0.035 0.000 0.239 80 S C 2.108 176.676 174.600 -0.053 0.000 1.316 80 S CA 2.478 60.662 58.200 -0.027 0.000 1.695 80 S CB -0.721 62.467 63.200 -0.020 0.000 2.284 80 S HN 0.834 nan 8.310 nan 0.000 0.684 81 K N -0.650 119.723 120.400 -0.045 0.000 2.296 81 K HA 0.111 4.410 4.320 -0.035 0.000 0.200 81 K C 0.882 177.426 176.600 -0.093 0.000 1.048 81 K CA 0.916 57.158 56.287 -0.075 0.000 0.966 81 K CB 0.072 32.548 32.500 -0.039 0.000 0.754 81 K HN 0.513 nan 8.250 nan 0.000 0.466 82 c N 1.846 120.412 118.600 -0.057 0.000 2.355 82 c HA 0.173 4.722 4.570 -0.035 0.000 0.332 82 c C 1.423 175.466 174.090 -0.078 0.000 1.255 82 c CA -0.619 55.677 56.329 -0.054 0.000 1.792 82 c CB 1.012 43.519 42.510 -0.005 0.000 2.300 82 c HN 0.549 nan 8.230 nan 0.000 0.515 83 Q N 3.573 123.296 119.800 -0.128 0.000 2.349 83 Q HA 0.241 4.560 4.340 -0.035 0.000 0.209 83 Q C -0.383 175.608 176.000 -0.016 0.000 0.920 83 Q CA 0.556 56.300 55.803 -0.098 0.000 0.901 83 Q CB 0.339 29.006 28.738 -0.118 0.000 1.021 83 Q HN 0.863 nan 8.270 nan 0.000 0.519 84 Y N -2.794 117.438 120.300 -0.114 0.000 2.677 84 Y HA 0.517 5.048 4.550 -0.031 0.000 0.334 84 Y C -0.970 174.758 175.900 -0.285 0.000 1.196 84 Y CA -1.827 56.141 58.100 -0.219 0.000 1.059 84 Y CB 0.726 39.058 38.460 -0.214 0.000 1.315 84 Y HN 0.071 nan 8.280 nan 0.000 0.455 85 R N -0.339 119.959 120.500 -0.337 0.000 3.416 85 R HA -0.166 4.153 4.340 -0.035 0.000 0.263 85 R C -0.702 175.521 176.300 -0.129 0.000 1.053 85 R CA 0.894 56.567 56.100 -0.712 0.000 0.705 85 R CB -2.409 27.785 30.300 -0.177 0.000 1.124 85 R HN 0.740 nan 8.270 nan 0.000 0.444 86 c N 0.000 118.559 118.600 -0.068 0.000 2.653 86 c HA 0.000 4.549 4.570 -0.035 0.000 0.325 86 c CA 0.000 56.392 56.329 0.104 0.000 1.963 86 c CB 0.000 42.540 42.510 0.050 0.000 2.134 86 c HN 0.000 nan 8.230 nan 0.000 0.568