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 3kif_1_B DATA FIRST_RESID 14 DATA SEQUENCE WMGRAKEIGN GGWDQFQFLF FDPNGYLYAV SNDKLYKASP PQSDTDNWIA DATA SEQUENCE RATEIGSGGW SGFKFLFFHP NGYLYAVRGQ RFYKALPP 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 14 W HA 0.000 nan 4.660 nan 0.000 0.303 14 W C 0.000 176.515 176.519 -0.007 0.000 1.175 14 W CA 0.000 57.342 57.345 -0.004 0.000 1.226 14 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 15 M N 1.381 121.078 119.600 0.163 0.000 2.213 15 M HA 0.030 4.510 4.480 0.000 0.000 0.263 15 M C 2.029 178.248 176.300 -0.135 0.000 1.062 15 M CA 2.333 57.615 55.300 -0.030 0.000 1.105 15 M CB -0.697 31.985 32.600 0.136 0.000 1.385 15 M HN 0.283 nan 8.290 nan 0.000 0.417 16 G N 1.611 110.370 108.800 -0.069 0.000 2.764 16 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 16 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 16 G C 1.170 175.985 174.900 -0.142 0.000 1.259 16 G CA 1.499 46.553 45.100 -0.078 0.000 0.793 16 G HN 0.649 nan 8.290 nan 0.000 0.633 17 R N 0.858 121.237 120.500 -0.203 0.000 2.340 17 R HA 0.520 4.860 4.340 0.000 0.000 0.215 17 R C 0.577 176.687 176.300 -0.318 0.000 1.017 17 R CA 0.480 56.445 56.100 -0.226 0.000 1.111 17 R CB -0.188 29.994 30.300 -0.198 0.000 1.049 17 R HN 0.322 nan 8.270 nan 0.000 0.490 18 A N 1.701 124.284 122.820 -0.393 0.000 2.305 18 A HA 0.372 4.692 4.320 0.000 0.000 0.322 18 A C -0.606 176.823 177.584 -0.258 0.000 1.187 18 A CA -0.801 50.965 52.037 -0.451 0.000 0.825 18 A CB 1.003 19.547 19.000 -0.760 0.000 1.164 18 A HN 0.242 nan 8.150 nan 0.000 0.498 19 K N 1.387 121.665 120.400 -0.203 0.000 2.401 19 K HA 0.139 4.460 4.320 0.000 0.000 0.278 19 K C 0.136 176.659 176.600 -0.128 0.000 1.018 19 K CA 0.239 56.446 56.287 -0.134 0.000 0.981 19 K CB 0.413 32.853 32.500 -0.100 0.000 0.933 19 K HN 0.742 nan 8.250 nan 0.000 0.477 20 E N 4.398 124.540 120.200 -0.097 0.000 2.227 20 E HA 0.172 4.522 4.350 0.000 0.000 0.282 20 E C 0.113 176.661 176.600 -0.087 0.000 1.015 20 E CA -0.321 56.024 56.400 -0.091 0.000 0.823 20 E CB 0.538 30.204 29.700 -0.056 0.000 1.081 20 E HN 0.701 nan 8.360 nan 0.000 0.396 21 I N 0.880 121.368 120.570 -0.137 0.000 4.439 21 I HA 0.523 4.693 4.170 0.000 0.000 0.331 21 I C 0.486 176.518 176.117 -0.142 0.000 1.345 21 I CA -0.558 60.663 61.300 -0.132 0.000 1.193 21 I CB 1.161 39.063 38.000 -0.163 0.000 1.221 21 I HN 0.404 nan 8.210 nan 0.000 0.429 22 G N 0.207 108.893 108.800 -0.189 0.000 2.646 22 G HA2 0.301 4.261 3.960 0.000 0.000 0.291 22 G HA3 0.301 4.261 3.960 0.000 0.000 0.291 22 G C -0.995 174.009 174.900 0.174 0.000 1.445 22 G CA -0.296 44.853 45.100 0.082 0.000 0.814 22 G HN -0.084 nan 8.290 nan 0.000 0.495 23 N N -0.689 118.233 118.700 0.371 0.000 2.984 23 N HA 0.181 4.921 4.740 0.000 0.000 0.235 23 N C 1.316 177.012 175.510 0.310 0.000 1.025 23 N CA 0.803 54.020 53.050 0.277 0.000 1.173 23 N CB 0.443 39.018 38.487 0.147 0.000 1.615 23 N HN 0.767 nan 8.380 nan 0.000 0.560 24 G N -1.529 107.383 108.800 0.186 0.000 2.569 24 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 24 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 24 G C 0.782 175.615 174.900 -0.113 0.000 1.216 24 G CA 0.428 45.559 45.100 0.050 0.000 0.845 24 G HN 0.655 nan 8.290 nan 0.000 0.568 25 G N -0.314 108.383 108.800 -0.172 0.000 2.205 25 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 25 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 25 G C 1.070 175.681 174.900 -0.481 0.000 0.980 25 G CA 0.883 45.742 45.100 -0.401 0.000 0.632 25 G HN 0.636 nan 8.290 nan 0.000 0.533 26 W N 1.702 122.969 121.300 -0.057 0.000 2.519 26 W HA 0.164 4.824 4.660 0.000 0.000 0.266 26 W C 2.245 178.796 176.519 0.054 0.000 1.253 26 W CA 1.023 58.409 57.345 0.068 0.000 1.274 26 W CB 0.108 29.622 29.460 0.091 0.000 1.114 26 W HN 0.472 nan 8.180 nan 0.000 0.596 27 D N -0.357 120.118 120.400 0.125 0.000 2.349 27 D HA -0.112 4.528 4.640 0.000 0.000 0.224 27 D C 1.256 177.534 176.300 -0.036 0.000 1.029 27 D CA 0.710 54.752 54.000 0.070 0.000 0.879 27 D CB -0.536 40.296 40.800 0.054 0.000 0.906 27 D HN 0.255 nan 8.370 nan 0.000 0.528 28 Q N -0.922 118.752 119.800 -0.211 0.000 2.247 28 Q HA 0.201 4.541 4.340 0.000 0.000 0.204 28 Q C -0.582 175.248 176.000 -0.282 0.000 0.872 28 Q CA -0.356 55.294 55.803 -0.256 0.000 0.951 28 Q CB 0.300 28.837 28.738 -0.334 0.000 1.099 28 Q HN 0.128 nan 8.270 nan 0.000 0.501 29 F N 0.443 120.409 119.950 0.027 0.000 2.399 29 F HA 0.115 4.642 4.527 0.001 0.000 0.342 29 F C 1.481 177.302 175.800 0.035 0.000 1.106 29 F CA -0.186 57.855 58.000 0.067 0.000 1.196 29 F CB 0.879 39.946 39.000 0.111 0.000 1.163 29 F HN -0.022 nan 8.300 nan 0.000 0.547 30 Q N 1.523 121.484 119.800 0.269 0.000 2.061 30 Q HA 0.129 4.469 4.340 0.000 0.000 0.195 30 Q C -0.515 175.310 176.000 -0.291 0.000 0.967 30 Q CA 1.074 56.845 55.803 -0.054 0.000 0.829 30 Q CB 0.268 29.006 28.738 -0.000 0.000 0.900 30 Q HN 0.531 nan 8.270 nan 0.000 0.450 31 F N -0.469 119.695 119.950 0.356 0.000 2.598 31 F HA 0.575 5.102 4.527 0.000 0.000 0.327 31 F C -0.892 175.147 175.800 0.399 0.000 1.057 31 F CA -1.110 57.113 58.000 0.372 0.000 0.957 31 F CB 1.792 41.036 39.000 0.406 0.000 1.278 31 F HN -0.052 nan 8.300 nan 0.000 0.484 32 L N 3.363 125.002 121.223 0.695 0.000 2.661 32 L HA 0.608 4.949 4.340 0.000 0.000 0.263 32 L C -1.603 175.492 176.870 0.375 0.000 0.956 32 L CA -0.366 54.677 54.840 0.338 0.000 0.918 32 L CB 1.141 43.306 42.059 0.177 0.000 1.280 32 L HN 0.568 nan 8.230 nan 0.000 0.416 33 F N 2.221 122.161 119.950 -0.015 0.000 2.978 33 F HA 0.712 5.239 4.527 0.000 0.000 0.324 33 F C -2.051 173.758 175.800 0.014 0.000 1.157 33 F CA -1.440 56.570 58.000 0.017 0.000 0.879 33 F CB 0.706 39.824 39.000 0.197 0.000 1.364 33 F HN 0.117 nan 8.300 nan 0.000 0.465 34 F N 1.392 121.575 119.950 0.388 0.000 2.522 34 F HA 0.493 5.020 4.527 0.001 0.000 0.324 34 F C 0.009 175.966 175.800 0.262 0.000 1.077 34 F CA -0.531 57.628 58.000 0.265 0.000 0.944 34 F CB 1.461 40.564 39.000 0.172 0.000 1.175 34 F HN 0.674 nan 8.300 nan 0.000 0.468 35 D N 1.786 122.334 120.400 0.247 0.000 2.423 35 D HA 0.295 4.935 4.640 0.000 0.000 0.255 35 D C -2.285 173.943 176.300 -0.121 0.000 1.174 35 D CA -2.135 51.556 54.000 -0.514 0.000 1.008 35 D CB 0.282 40.476 40.800 -1.010 0.000 1.101 35 D HN 0.149 nan 8.370 nan 0.000 0.516 36 P HA -0.033 nan 4.420 nan 0.000 0.222 36 P C 0.329 177.609 177.300 -0.034 0.000 1.147 36 P CA 1.135 64.213 63.100 -0.037 0.000 0.790 36 P CB 0.008 31.706 31.700 -0.004 0.000 0.780 37 N N -1.705 116.985 118.700 -0.017 0.000 2.398 37 N HA 0.126 4.866 4.740 0.000 0.000 0.188 37 N C 1.058 176.495 175.510 -0.121 0.000 1.122 37 N CA 0.612 53.649 53.050 -0.023 0.000 0.866 37 N CB -0.135 38.410 38.487 0.097 0.000 0.970 37 N HN 0.035 nan 8.380 nan 0.000 0.462 38 G N -0.225 108.529 108.800 -0.078 0.000 2.143 38 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 38 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 38 G C -0.397 174.536 174.900 0.054 0.000 0.981 38 G CA -0.230 44.770 45.100 -0.166 0.000 0.665 38 G HN 0.288 nan 8.290 nan 0.000 0.528 39 Y N -0.979 119.459 120.300 0.231 0.000 2.336 39 Y HA 0.536 5.086 4.550 0.000 0.000 0.331 39 Y C 0.787 176.908 175.900 0.368 0.000 1.211 39 Y CA -0.634 57.605 58.100 0.232 0.000 1.346 39 Y CB 0.921 39.423 38.460 0.069 0.000 1.271 39 Y HN 0.230 nan 8.280 nan 0.000 0.538 40 L N 3.726 125.168 121.223 0.364 0.000 2.312 40 L HA 0.397 4.737 4.340 0.000 0.000 0.281 40 L C -1.593 175.198 176.870 -0.131 0.000 1.070 40 L CA -0.802 54.028 54.840 -0.017 0.000 0.805 40 L CB 0.100 42.041 42.059 -0.198 0.000 1.174 40 L HN 0.438 nan 8.230 nan 0.000 0.434 41 Y N 3.483 123.542 120.300 -0.401 0.000 2.409 41 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 41 Y C 0.003 175.618 175.900 -0.476 0.000 0.973 41 Y CA -0.517 57.298 58.100 -0.475 0.000 1.064 41 Y CB 2.124 39.983 38.460 -1.002 0.000 1.207 41 Y HN 0.746 nan 8.280 nan 0.000 0.452 42 A N 2.039 124.853 122.820 -0.011 0.000 2.488 42 A HA 0.743 5.063 4.320 0.000 0.000 0.298 42 A C -1.965 175.766 177.584 0.245 0.000 1.044 42 A CA -0.655 51.331 52.037 -0.085 0.000 0.693 42 A CB 1.139 19.698 19.000 -0.736 0.000 1.272 42 A HN 0.471 nan 8.150 nan 0.000 0.402 43 V N 1.599 121.758 119.914 0.409 0.000 2.398 43 V HA 0.791 4.912 4.120 0.000 0.000 0.286 43 V C 0.197 176.659 176.094 0.614 0.000 1.026 43 V CA -0.013 62.598 62.300 0.519 0.000 0.868 43 V CB 1.429 33.653 31.823 0.668 0.000 0.982 43 V HN 0.983 nan 8.190 nan 0.000 0.443 44 S N 3.603 119.650 115.700 0.578 0.000 2.537 44 S HA 0.434 4.905 4.470 0.000 0.000 0.271 44 S C -0.089 174.728 174.600 0.361 0.000 1.148 44 S CA -0.693 57.787 58.200 0.467 0.000 0.868 44 S CB 1.155 64.642 63.200 0.479 0.000 1.115 44 S HN 0.829 nan 8.310 nan 0.000 0.461 45 N N 2.240 121.076 118.700 0.227 0.000 2.710 45 N HA -0.196 4.544 4.740 0.000 0.000 0.249 45 N C -0.046 175.574 175.510 0.183 0.000 1.059 45 N CA 1.707 54.862 53.050 0.174 0.000 0.720 45 N CB -1.020 37.563 38.487 0.160 0.000 0.983 45 N HN 0.915 nan 8.380 nan 0.000 0.544 46 D N -2.599 117.930 120.400 0.215 0.000 2.981 46 D HA -0.165 4.475 4.640 0.000 0.000 0.203 46 D C -0.502 175.980 176.300 0.304 0.000 1.049 46 D CA 1.568 55.704 54.000 0.226 0.000 1.003 46 D CB -0.475 40.408 40.800 0.139 0.000 1.085 46 D HN 0.607 nan 8.370 nan 0.000 0.432 47 K N -0.393 120.149 120.400 0.237 0.000 2.340 47 K HA 0.669 4.989 4.320 0.000 0.000 0.244 47 K C -1.008 175.492 176.600 -0.166 0.000 0.973 47 K CA -1.143 55.159 56.287 0.024 0.000 0.828 47 K CB 2.046 34.406 32.500 -0.233 0.000 1.226 47 K HN -0.002 nan 8.250 nan 0.000 0.437 48 L N 2.379 123.259 121.223 -0.572 0.000 2.305 48 L HA 0.412 4.753 4.340 0.000 0.000 0.284 48 L C -1.686 174.862 176.870 -0.537 0.000 1.013 48 L CA -0.243 54.243 54.840 -0.590 0.000 0.819 48 L CB 0.498 41.850 42.059 -1.179 0.000 1.227 48 L HN 0.444 nan 8.230 nan 0.000 0.417 49 Y N 3.980 124.227 120.300 -0.089 0.000 2.420 49 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 49 Y C -0.000 175.773 175.900 -0.211 0.000 1.094 49 Y CA -0.491 57.531 58.100 -0.130 0.000 1.126 49 Y CB 1.645 40.070 38.460 -0.058 0.000 1.217 49 Y HN 0.458 nan 8.280 nan 0.000 0.462 50 K N 2.099 122.386 120.400 -0.189 0.000 2.507 50 K HA 0.878 5.198 4.320 0.000 0.000 0.251 50 K C -1.796 174.624 176.600 -0.301 0.000 0.943 50 K CA -0.486 55.559 56.287 -0.404 0.000 0.794 50 K CB 1.316 33.440 32.500 -0.627 0.000 1.188 50 K HN 0.831 nan 8.250 nan 0.000 0.428 51 A N 1.772 124.540 122.820 -0.087 0.000 2.610 51 A HA 0.506 4.826 4.320 0.000 0.000 0.291 51 A C -0.918 176.934 177.584 0.446 0.000 1.086 51 A CA -0.760 51.281 52.037 0.006 0.000 0.677 51 A CB 1.122 19.876 19.000 -0.409 0.000 1.278 51 A HN 0.762 nan 8.150 nan 0.000 0.414 52 S N 1.298 117.265 115.700 0.446 0.000 2.584 52 S HA 0.534 5.005 4.470 0.000 0.000 0.270 52 S C -2.196 172.684 174.600 0.467 0.000 1.346 52 S CA -0.635 57.788 58.200 0.371 0.000 1.018 52 S CB -0.032 63.255 63.200 0.145 0.000 0.899 52 S HN 0.607 nan 8.310 nan 0.000 0.542 53 P HA 0.326 nan 4.420 nan 0.000 0.272 53 P C -2.665 174.794 177.300 0.266 0.000 1.240 53 P CA -1.469 61.796 63.100 0.275 0.000 0.791 53 P CB -0.826 31.040 31.700 0.277 0.000 0.978 54 P HA 0.261 nan 4.420 nan 0.000 0.281 54 P C -0.162 177.185 177.300 0.080 0.000 1.249 54 P CA -0.129 63.097 63.100 0.211 0.000 0.810 54 P CB 0.650 32.492 31.700 0.236 0.000 1.008 55 Q N -0.339 119.505 119.800 0.074 0.000 2.317 55 Q HA 0.212 4.552 4.340 0.000 0.000 0.220 55 Q C 0.513 176.522 176.000 0.015 0.000 0.873 55 Q CA 0.129 55.948 55.803 0.028 0.000 0.936 55 Q CB 0.287 29.039 28.738 0.023 0.000 1.105 55 Q HN 0.627 nan 8.270 nan 0.000 0.520 56 S N -1.574 114.149 115.700 0.040 0.000 2.636 56 S HA 0.213 4.683 4.470 0.000 0.000 0.266 56 S C -0.778 173.864 174.600 0.069 0.000 1.147 56 S CA -0.710 57.510 58.200 0.032 0.000 0.815 56 S CB 0.497 63.711 63.200 0.023 0.000 1.119 56 S HN -0.060 nan 8.310 nan 0.000 0.470 57 D N 1.455 121.892 120.400 0.061 0.000 2.315 57 D HA -0.034 4.606 4.640 0.000 0.000 0.211 57 D C 1.708 178.072 176.300 0.106 0.000 0.977 57 D CA 1.956 56.013 54.000 0.095 0.000 0.894 57 D CB -0.506 40.337 40.800 0.071 0.000 0.910 57 D HN 0.779 nan 8.370 nan 0.000 0.490 58 T N -2.650 111.954 114.554 0.084 0.000 3.129 58 T HA -0.031 4.319 4.350 0.000 0.000 0.251 58 T C 0.507 175.262 174.700 0.091 0.000 1.117 58 T CA -0.255 61.891 62.100 0.075 0.000 1.034 58 T CB 0.125 69.024 68.868 0.051 0.000 0.968 58 T HN -0.115 nan 8.240 nan 0.000 0.526 59 D N 2.753 123.231 120.400 0.129 0.000 2.396 59 D HA 0.129 4.769 4.640 0.000 0.000 0.225 59 D C -0.455 175.974 176.300 0.215 0.000 1.121 59 D CA -0.499 53.597 54.000 0.159 0.000 0.853 59 D CB 0.274 41.190 40.800 0.194 0.000 1.043 59 D HN 0.069 nan 8.370 nan 0.000 0.500 60 N N 4.511 123.298 118.700 0.145 0.000 2.671 60 N HA -0.058 4.682 4.740 0.000 0.000 0.274 60 N C 1.003 176.606 175.510 0.155 0.000 1.188 60 N CA -0.309 52.824 53.050 0.139 0.000 1.065 60 N CB -0.290 38.229 38.487 0.054 0.000 1.415 60 N HN 0.584 nan 8.380 nan 0.000 0.511 61 W N 4.428 125.798 121.300 0.117 0.000 2.301 61 W HA -0.281 4.379 4.660 0.000 0.000 0.325 61 W C 1.836 178.346 176.519 -0.015 0.000 1.250 61 W CA 1.468 58.883 57.345 0.118 0.000 1.261 61 W CB -0.409 29.250 29.460 0.332 0.000 1.157 61 W HN 0.537 nan 8.180 nan 0.000 0.473 62 I N 1.259 121.929 120.570 0.167 0.000 2.335 62 I HA -0.244 3.926 4.170 0.000 0.000 0.251 62 I C 2.341 178.258 176.117 -0.332 0.000 1.129 62 I CA 2.265 63.458 61.300 -0.179 0.000 1.402 62 I CB -0.896 37.047 38.000 -0.095 0.000 1.069 62 I HN 0.114 nan 8.210 nan 0.000 0.424 63 A N 1.010 123.720 122.820 -0.183 0.000 1.969 63 A HA -0.199 4.121 4.320 0.000 0.000 0.218 63 A C 2.434 179.911 177.584 -0.179 0.000 1.169 63 A CA 1.713 53.660 52.037 -0.150 0.000 0.635 63 A CB -0.652 18.302 19.000 -0.077 0.000 0.810 63 A HN 0.644 nan 8.150 nan 0.000 0.445 64 R N -0.814 119.541 120.500 -0.241 0.000 2.189 64 R HA 0.431 4.772 4.340 0.000 0.000 0.203 64 R C 1.131 177.213 176.300 -0.362 0.000 1.012 64 R CA 0.638 56.589 56.100 -0.248 0.000 1.015 64 R CB -0.598 29.587 30.300 -0.192 0.000 0.938 64 R HN 0.275 nan 8.270 nan 0.000 0.472 65 A N 1.518 123.956 122.820 -0.636 0.000 2.567 65 A HA 0.165 4.485 4.320 0.000 0.000 0.236 65 A C -0.345 177.071 177.584 -0.280 0.000 1.088 65 A CA 0.594 52.215 52.037 -0.692 0.000 0.776 65 A CB 0.150 18.454 19.000 -1.160 0.000 1.033 65 A HN 0.405 nan 8.150 nan 0.000 0.513 66 T N 1.028 115.467 114.554 -0.191 0.000 2.807 66 T HA 0.395 4.745 4.350 0.000 0.000 0.279 66 T C -0.206 174.452 174.700 -0.070 0.000 0.993 66 T CA -0.395 61.640 62.100 -0.108 0.000 0.970 66 T CB 1.241 70.016 68.868 -0.156 0.000 0.950 66 T HN 0.687 nan 8.240 nan 0.000 0.441 67 E N 3.728 123.891 120.200 -0.062 0.000 1.941 67 E HA 0.185 4.535 4.350 0.000 0.000 0.275 67 E C 0.334 176.819 176.600 -0.191 0.000 1.113 67 E CA -0.196 56.083 56.400 -0.203 0.000 0.878 67 E CB -0.005 29.601 29.700 -0.156 0.000 1.070 67 E HN 0.619 nan 8.360 nan 0.000 0.399 68 I N 3.005 123.436 120.570 -0.232 0.000 3.251 68 I HA 0.120 4.290 4.170 0.000 0.000 0.277 68 I C 1.046 177.082 176.117 -0.134 0.000 1.268 68 I CA 0.341 61.544 61.300 -0.161 0.000 1.449 68 I CB 0.426 38.337 38.000 -0.148 0.000 1.083 68 I HN 0.433 nan 8.210 nan 0.000 0.464 69 G N -0.182 108.478 108.800 -0.233 0.000 2.723 69 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 69 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 69 G C 0.350 175.279 174.900 0.049 0.000 1.464 69 G CA -0.153 44.953 45.100 0.010 0.000 1.012 69 G HN 0.093 nan 8.290 nan 0.000 0.522 70 S N 1.109 116.916 115.700 0.179 0.000 2.492 70 S HA 0.543 5.014 4.470 0.000 0.000 0.218 70 S C 1.081 175.764 174.600 0.137 0.000 1.016 70 S CA 0.453 58.703 58.200 0.084 0.000 0.916 70 S CB 0.696 63.925 63.200 0.049 0.000 0.791 70 S HN 1.411 nan 8.310 nan 0.000 0.513 71 G N -1.638 107.296 108.800 0.223 0.000 2.646 71 G HA2 0.519 4.480 3.960 0.000 0.000 0.291 71 G HA3 0.519 4.480 3.960 0.000 0.000 0.291 71 G C 0.271 175.217 174.900 0.076 0.000 1.445 71 G CA -0.136 45.067 45.100 0.172 0.000 0.814 71 G HN 1.092 nan 8.290 nan 0.000 0.495 72 G N -1.622 107.170 108.800 -0.012 0.000 2.176 72 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 72 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 72 G C 0.643 175.344 174.900 -0.331 0.000 0.986 72 G CA 0.669 45.624 45.100 -0.242 0.000 0.643 72 G HN 0.737 nan 8.290 nan 0.000 0.522 73 W N 0.984 122.334 121.300 0.084 0.000 3.290 73 W HA 0.499 5.159 4.660 0.000 0.000 0.287 73 W C 2.020 178.696 176.519 0.262 0.000 1.288 73 W CA 0.738 58.233 57.345 0.251 0.000 1.725 73 W CB 0.456 30.096 29.460 0.300 0.000 1.103 73 W HN 0.239 nan 8.180 nan 0.000 0.670 74 S N -0.416 115.412 115.700 0.213 0.000 2.458 74 S HA -0.002 4.469 4.470 0.000 0.000 0.223 74 S C 2.068 176.704 174.600 0.059 0.000 1.019 74 S CA 0.908 59.217 58.200 0.181 0.000 0.937 74 S CB -0.378 62.892 63.200 0.117 0.000 0.788 74 S HN 0.366 nan 8.310 nan 0.000 0.511 75 G N 0.662 109.358 108.800 -0.173 0.000 2.615 75 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 75 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 75 G C 0.064 174.884 174.900 -0.134 0.000 1.135 75 G CA 0.276 45.230 45.100 -0.243 0.000 0.772 75 G HN 0.307 nan 8.290 nan 0.000 0.542 76 F N -0.608 119.493 119.950 0.252 0.000 2.410 76 F HA 0.446 4.973 4.527 0.000 0.000 0.348 76 F C 1.271 177.279 175.800 0.348 0.000 1.106 76 F CA -1.126 57.053 58.000 0.300 0.000 1.163 76 F CB 2.012 41.203 39.000 0.320 0.000 1.129 76 F HN -0.112 nan 8.300 nan 0.000 0.516 77 K N 2.229 122.870 120.400 0.402 0.000 2.098 77 K HA 0.152 4.472 4.320 0.000 0.000 0.203 77 K C -0.567 175.981 176.600 -0.087 0.000 1.051 77 K CA 1.277 57.622 56.287 0.097 0.000 0.957 77 K CB 0.159 32.606 32.500 -0.088 0.000 0.738 77 K HN 0.393 nan 8.250 nan 0.000 0.447 78 F N -0.226 119.903 119.950 0.299 0.000 2.565 78 F HA 0.481 5.008 4.527 0.000 0.000 0.313 78 F C -1.195 174.455 175.800 -0.249 0.000 1.091 78 F CA -1.181 56.845 58.000 0.043 0.000 0.915 78 F CB 1.943 41.002 39.000 0.099 0.000 1.208 78 F HN -0.264 nan 8.300 nan 0.000 0.453 79 L N 5.240 126.108 121.223 -0.591 0.000 2.491 79 L HA 0.711 5.051 4.340 0.000 0.000 0.267 79 L C -1.578 174.804 176.870 -0.813 0.000 0.971 79 L CA -0.465 53.922 54.840 -0.756 0.000 0.857 79 L CB 0.924 42.298 42.059 -1.142 0.000 1.226 79 L HN 0.488 nan 8.230 nan 0.000 0.408 80 F N 2.218 121.705 119.950 -0.771 0.000 2.741 80 F HA 0.672 5.199 4.527 0.000 0.000 0.313 80 F C -1.838 173.752 175.800 -0.351 0.000 1.153 80 F CA -1.650 55.955 58.000 -0.657 0.000 0.931 80 F CB 0.777 39.560 39.000 -0.361 0.000 1.335 80 F HN 0.108 nan 8.300 nan 0.000 0.460 81 F N 1.617 121.627 119.950 0.099 0.000 2.443 81 F HA 0.372 4.900 4.527 0.000 0.000 0.335 81 F C 0.501 176.391 175.800 0.150 0.000 1.104 81 F CA -0.528 57.550 58.000 0.129 0.000 1.013 81 F CB 0.871 39.986 39.000 0.192 0.000 1.136 81 F HN 0.645 nan 8.300 nan 0.000 0.470 82 H N 5.611 124.852 119.070 0.286 0.000 2.629 82 H HA 0.172 4.728 4.556 0.000 0.000 0.357 82 H C -1.781 173.703 175.328 0.259 0.000 1.121 82 H CA -1.868 54.283 56.048 0.170 0.000 1.406 82 H CB 1.883 31.770 29.762 0.209 0.000 1.456 82 H HN 0.318 nan 8.280 nan 0.000 0.579 83 P HA -0.108 nan 4.420 nan 0.000 0.225 83 P C 0.614 178.097 177.300 0.305 0.000 1.148 83 P CA 0.777 63.971 63.100 0.157 0.000 0.779 83 P CB 0.477 32.178 31.700 0.002 0.000 0.780 84 N N -0.422 118.650 118.700 0.620 0.000 2.515 84 N HA 0.023 4.763 4.740 0.000 0.000 0.185 84 N C 1.485 177.209 175.510 0.357 0.000 1.109 84 N CA 1.364 54.659 53.050 0.408 0.000 0.903 84 N CB -0.275 38.408 38.487 0.327 0.000 0.969 84 N HN 0.275 nan 8.380 nan 0.000 0.450 85 G N -1.036 108.009 108.800 0.408 0.000 2.183 85 G HA2 -0.220 3.740 3.960 0.000 0.000 0.168 85 G HA3 -0.220 3.740 3.960 0.000 0.000 0.168 85 G C -0.449 174.668 174.900 0.362 0.000 1.008 85 G CA -0.585 44.677 45.100 0.270 0.000 0.677 85 G HN 0.278 nan 8.290 nan 0.000 0.498 86 Y N -0.391 120.114 120.300 0.342 0.000 2.299 86 Y HA 0.640 5.190 4.550 0.000 0.000 0.326 86 Y C 0.494 176.526 175.900 0.220 0.000 1.164 86 Y CA -0.647 57.577 58.100 0.206 0.000 1.234 86 Y CB 1.495 39.979 38.460 0.039 0.000 1.219 86 Y HN 0.239 nan 8.280 nan 0.000 0.497 87 L N 4.571 125.781 121.223 -0.021 0.000 2.295 87 L HA 0.476 4.816 4.340 0.000 0.000 0.285 87 L C -1.820 174.834 176.870 -0.360 0.000 1.035 87 L CA -0.607 53.962 54.840 -0.450 0.000 0.806 87 L CB 0.225 41.924 42.059 -0.599 0.000 1.214 87 L HN 0.448 nan 8.230 nan 0.000 0.426 88 Y N 3.645 123.541 120.300 -0.673 0.000 2.468 88 Y HA 0.833 5.384 4.550 0.000 0.000 0.342 88 Y C 0.046 175.592 175.900 -0.589 0.000 1.021 88 Y CA -0.452 57.248 58.100 -0.665 0.000 1.079 88 Y CB 2.253 40.138 38.460 -0.958 0.000 1.226 88 Y HN 0.754 nan 8.280 nan 0.000 0.460 89 A N 1.566 124.381 122.820 -0.008 0.000 2.513 89 A HA 0.684 5.004 4.320 0.000 0.000 0.296 89 A C -2.080 175.816 177.584 0.520 0.000 1.052 89 A CA -0.608 51.437 52.037 0.015 0.000 0.714 89 A CB 0.869 19.626 19.000 -0.405 0.000 1.279 89 A HN 0.446 nan 8.150 nan 0.000 0.397 90 V N 2.823 123.070 119.914 0.555 0.000 2.328 90 V HA 0.599 4.719 4.120 0.000 0.000 0.278 90 V C 0.276 176.740 176.094 0.617 0.000 1.021 90 V CA -0.361 62.286 62.300 0.579 0.000 0.838 90 V CB 1.170 33.272 31.823 0.466 0.000 0.999 90 V HN 0.918 nan 8.190 nan 0.000 0.447 91 R N 4.146 125.004 120.500 0.597 0.000 2.437 91 R HA 0.695 5.035 4.340 0.000 0.000 0.310 91 R C 0.908 177.345 176.300 0.229 0.000 0.955 91 R CA 0.629 56.933 56.100 0.340 0.000 0.851 91 R CB 1.381 31.793 30.300 0.187 0.000 1.161 91 R HN 0.906 nan 8.270 nan 0.000 0.446 92 G N 3.674 112.546 108.800 0.120 0.000 2.646 92 G HA2 -0.468 3.492 3.960 0.000 0.000 0.324 92 G HA3 -0.468 3.492 3.960 0.000 0.000 0.324 92 G C 0.279 175.243 174.900 0.107 0.000 1.195 92 G CA 0.873 46.023 45.100 0.084 0.000 0.976 92 G HN 0.783 nan 8.290 nan 0.000 0.546 93 Q N -0.129 119.732 119.800 0.102 0.000 2.135 93 Q HA 0.532 4.872 4.340 0.000 0.000 0.222 93 Q C 0.810 176.864 176.000 0.091 0.000 0.808 93 Q CA -0.279 55.577 55.803 0.087 0.000 1.049 93 Q CB 0.609 29.381 28.738 0.057 0.000 1.168 93 Q HN 0.609 nan 8.270 nan 0.000 0.483 94 R N 0.343 120.917 120.500 0.124 0.000 2.643 94 R HA 0.580 4.920 4.340 0.000 0.000 0.272 94 R C -1.378 174.985 176.300 0.105 0.000 0.995 94 R CA -0.575 55.554 56.100 0.049 0.000 1.032 94 R CB 1.243 31.545 30.300 0.002 0.000 1.126 94 R HN 0.071 nan 8.270 nan 0.000 0.505 95 F N 1.627 121.377 119.950 -0.333 0.000 2.556 95 F HA 0.483 5.010 4.527 0.000 0.000 0.314 95 F C -1.527 173.993 175.800 -0.466 0.000 1.106 95 F CA -1.584 56.309 58.000 -0.177 0.000 0.911 95 F CB 1.144 40.126 39.000 -0.030 0.000 1.190 95 F HN 0.400 nan 8.300 nan 0.000 0.448 96 Y N 2.984 123.250 120.300 -0.056 0.000 2.524 96 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 96 Y C -1.060 174.525 175.900 -0.525 0.000 1.005 96 Y CA -1.019 56.943 58.100 -0.231 0.000 1.025 96 Y CB 2.267 40.683 38.460 -0.073 0.000 1.275 96 Y HN 0.472 nan 8.280 nan 0.000 0.460 97 K N 0.941 121.123 120.400 -0.363 0.000 2.535 97 K HA 0.980 5.300 4.320 0.000 0.000 0.251 97 K C -1.737 174.718 176.600 -0.242 0.000 0.942 97 K CA -0.682 55.247 56.287 -0.597 0.000 0.798 97 K CB 2.107 33.766 32.500 -1.401 0.000 1.267 97 K HN 0.712 nan 8.250 nan 0.000 0.434 98 A N 2.623 125.355 122.820 -0.146 0.000 2.599 98 A HA 0.571 4.891 4.320 0.000 0.000 0.290 98 A C -1.187 176.309 177.584 -0.147 0.000 1.101 98 A CA -1.117 50.912 52.037 -0.014 0.000 0.674 98 A CB 0.864 19.849 19.000 -0.025 0.000 1.277 98 A HN 0.692 nan 8.150 nan 0.000 0.419 99 L N 1.323 122.318 121.223 -0.379 0.000 2.573 99 L HA 0.098 4.438 4.340 0.000 0.000 0.290 99 L C -1.845 174.948 176.870 -0.128 0.000 1.247 99 L CA -0.696 53.894 54.840 -0.417 0.000 0.876 99 L CB 0.083 41.908 42.059 -0.391 0.000 1.123 99 L HN 0.462 nan 8.230 nan 0.000 0.505 100 P HA 0.152 nan 4.420 nan 0.000 0.271 100 P C -2.126 175.207 177.300 0.055 0.000 1.216 100 P CA -0.911 62.231 63.100 0.069 0.000 0.776 100 P CB -0.143 31.691 31.700 0.224 0.000 0.881 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.142 63.100 0.070 0.000 0.800 101 P CB 0.000 31.790 31.700 0.149 0.000 0.726