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_G 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 -0.005 0.000 1.226 14 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 15 M N 1.601 121.267 119.600 0.111 0.000 2.446 15 M HA 0.012 4.492 4.480 0.000 0.000 0.263 15 M C 1.856 178.087 176.300 -0.115 0.000 1.066 15 M CA 1.889 57.148 55.300 -0.068 0.000 1.087 15 M CB -0.621 32.026 32.600 0.079 0.000 1.406 15 M HN 0.304 nan 8.290 nan 0.000 0.459 16 G N 1.674 110.434 108.800 -0.066 0.000 2.771 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 16 G C 1.206 176.018 174.900 -0.148 0.000 1.331 16 G CA 1.088 46.144 45.100 -0.074 0.000 0.812 16 G HN 0.587 nan 8.290 nan 0.000 0.628 17 R N 0.997 121.378 120.500 -0.199 0.000 2.328 17 R HA 0.347 4.687 4.340 0.000 0.000 0.207 17 R C 1.191 177.300 176.300 -0.320 0.000 1.056 17 R CA 0.596 56.559 56.100 -0.227 0.000 1.016 17 R CB -0.531 29.658 30.300 -0.184 0.000 0.872 17 R HN 0.333 nan 8.270 nan 0.000 0.471 18 A N 1.935 124.490 122.820 -0.442 0.000 2.351 18 A HA 0.273 4.593 4.320 0.000 0.000 0.257 18 A C -0.386 177.028 177.584 -0.284 0.000 1.087 18 A CA -0.551 51.185 52.037 -0.502 0.000 0.798 18 A CB 0.581 19.114 19.000 -0.779 0.000 1.033 18 A HN 0.129 nan 8.150 nan 0.000 0.488 19 K N 1.061 121.317 120.400 -0.239 0.000 2.276 19 K HA 0.208 4.528 4.320 0.000 0.000 0.285 19 K C -0.098 176.421 176.600 -0.136 0.000 1.062 19 K CA 0.175 56.372 56.287 -0.151 0.000 0.918 19 K CB 0.566 32.998 32.500 -0.113 0.000 1.055 19 K HN 0.698 nan 8.250 nan 0.000 0.477 20 E N 4.482 124.621 120.200 -0.102 0.000 2.180 20 E HA 0.112 4.462 4.350 0.000 0.000 0.283 20 E C 0.228 176.784 176.600 -0.072 0.000 1.061 20 E CA -0.104 56.246 56.400 -0.084 0.000 0.861 20 E CB 0.356 30.026 29.700 -0.050 0.000 1.056 20 E HN 0.700 nan 8.360 nan 0.000 0.407 21 I N 1.139 121.641 120.570 -0.113 0.000 4.240 21 I HA 0.507 4.678 4.170 0.000 0.000 0.331 21 I C 0.452 176.512 176.117 -0.094 0.000 1.381 21 I CA -0.465 60.773 61.300 -0.104 0.000 1.136 21 I CB 1.181 39.098 38.000 -0.139 0.000 1.137 21 I HN 0.377 nan 8.210 nan 0.000 0.411 22 G N 0.504 109.240 108.800 -0.106 0.000 2.673 22 G HA2 0.300 4.260 3.960 0.000 0.000 0.292 22 G HA3 0.300 4.260 3.960 0.000 0.000 0.292 22 G C -1.002 174.047 174.900 0.247 0.000 1.450 22 G CA -0.335 44.869 45.100 0.174 0.000 0.837 22 G HN -0.045 nan 8.290 nan 0.000 0.505 23 N N -0.991 117.942 118.700 0.388 0.000 2.325 23 N HA 0.243 4.983 4.740 0.000 0.000 0.220 23 N C 0.724 176.384 175.510 0.250 0.000 1.176 23 N CA 0.842 54.049 53.050 0.262 0.000 0.861 23 N CB 1.189 39.764 38.487 0.145 0.000 1.230 23 N HN 0.857 nan 8.380 nan 0.000 0.479 24 G N -2.238 106.683 108.800 0.202 0.000 2.533 24 G HA2 0.493 4.453 3.960 0.000 0.000 0.304 24 G HA3 0.493 4.453 3.960 0.000 0.000 0.304 24 G C 0.502 175.261 174.900 -0.236 0.000 1.263 24 G CA -0.268 44.845 45.100 0.023 0.000 0.964 24 G HN 0.364 nan 8.290 nan 0.000 0.479 25 G N -0.808 107.858 108.800 -0.223 0.000 2.189 25 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 25 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 25 G C 1.053 175.684 174.900 -0.447 0.000 0.975 25 G CA 1.107 45.963 45.100 -0.407 0.000 0.644 25 G HN 0.617 nan 8.290 nan 0.000 0.537 26 W N 1.862 123.169 121.300 0.013 0.000 2.407 26 W HA 0.191 4.851 4.660 -0.000 0.000 0.305 26 W C 1.767 178.379 176.519 0.155 0.000 1.196 26 W CA 0.817 58.260 57.345 0.163 0.000 1.311 26 W CB -0.178 29.355 29.460 0.123 0.000 1.135 26 W HN 0.487 nan 8.180 nan 0.000 0.514 27 D N 0.123 120.674 120.400 0.252 0.000 2.419 27 D HA -0.074 4.566 4.640 0.000 0.000 0.236 27 D C 0.594 176.880 176.300 -0.024 0.000 1.165 27 D CA 0.498 54.572 54.000 0.123 0.000 0.882 27 D CB 0.905 41.755 40.800 0.083 0.000 1.201 27 D HN 0.411 nan 8.370 nan 0.000 0.443 28 Q N -1.663 118.112 119.800 -0.041 0.000 2.476 28 Q HA -0.183 4.157 4.340 0.000 0.000 0.154 28 Q C -0.621 175.243 176.000 -0.227 0.000 0.560 28 Q CA 0.632 56.339 55.803 -0.160 0.000 1.285 28 Q CB -1.314 27.261 28.738 -0.272 0.000 1.065 28 Q HN 0.513 nan 8.270 nan 0.000 1.065 29 F N 0.985 120.962 119.950 0.045 0.000 2.389 29 F HA 0.162 4.689 4.527 -0.000 0.000 0.337 29 F C 1.658 177.494 175.800 0.060 0.000 1.112 29 F CA 0.623 58.676 58.000 0.089 0.000 1.192 29 F CB 0.676 39.758 39.000 0.137 0.000 1.185 29 F HN 0.017 nan 8.300 nan 0.000 0.552 30 Q N 1.377 121.364 119.800 0.311 0.000 2.165 30 Q HA 0.144 4.484 4.340 0.000 0.000 0.197 30 Q C -0.648 175.199 176.000 -0.255 0.000 0.952 30 Q CA 0.975 56.779 55.803 0.001 0.000 0.848 30 Q CB 0.337 29.110 28.738 0.058 0.000 0.931 30 Q HN 0.537 nan 8.270 nan 0.000 0.470 31 F N -0.386 119.793 119.950 0.381 0.000 2.603 31 F HA 0.546 5.073 4.527 0.000 0.000 0.317 31 F C -0.971 175.072 175.800 0.404 0.000 1.066 31 F CA -1.089 57.152 58.000 0.402 0.000 0.941 31 F CB 1.982 41.263 39.000 0.469 0.000 1.291 31 F HN -0.104 nan 8.300 nan 0.000 0.472 32 L N 4.067 125.698 121.223 0.680 0.000 2.752 32 L HA 0.571 4.911 4.340 0.000 0.000 0.257 32 L C -1.695 175.368 176.870 0.322 0.000 0.968 32 L CA -0.357 54.660 54.840 0.296 0.000 0.953 32 L CB 0.870 43.001 42.059 0.120 0.000 1.286 32 L HN 0.530 nan 8.230 nan 0.000 0.443 33 F N 1.946 121.892 119.950 -0.006 0.000 2.817 33 F HA 0.760 5.288 4.527 0.000 0.000 0.317 33 F C -1.835 173.955 175.800 -0.017 0.000 1.168 33 F CA -1.413 56.605 58.000 0.029 0.000 0.911 33 F CB 0.888 40.014 39.000 0.211 0.000 1.337 33 F HN 0.071 nan 8.300 nan 0.000 0.464 34 F N 1.223 121.417 119.950 0.407 0.000 2.522 34 F HA 0.462 4.989 4.527 0.000 0.000 0.324 34 F C 0.058 176.014 175.800 0.260 0.000 1.077 34 F CA -0.549 57.614 58.000 0.271 0.000 0.944 34 F CB 1.393 40.489 39.000 0.160 0.000 1.175 34 F HN 0.669 nan 8.300 nan 0.000 0.468 35 D N 1.667 122.151 120.400 0.140 0.000 2.423 35 D HA 0.262 4.902 4.640 0.000 0.000 0.255 35 D C -2.275 173.930 176.300 -0.159 0.000 1.174 35 D CA -2.098 51.511 54.000 -0.652 0.000 1.008 35 D CB 0.335 40.455 40.800 -1.134 0.000 1.101 35 D HN 0.161 nan 8.370 nan 0.000 0.516 36 P HA -0.013 nan 4.420 nan 0.000 0.222 36 P C 0.286 177.544 177.300 -0.071 0.000 1.147 36 P CA 1.120 64.186 63.100 -0.057 0.000 0.790 36 P CB 0.028 31.718 31.700 -0.018 0.000 0.780 37 N N -1.868 116.789 118.700 -0.072 0.000 2.336 37 N HA 0.142 4.882 4.740 0.000 0.000 0.189 37 N C 1.074 176.450 175.510 -0.224 0.000 1.113 37 N CA 0.585 53.570 53.050 -0.107 0.000 0.858 37 N CB 0.043 38.510 38.487 -0.034 0.000 0.970 37 N HN 0.049 nan 8.380 nan 0.000 0.471 38 G N -0.138 108.578 108.800 -0.141 0.000 2.175 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 38 G C -0.393 174.520 174.900 0.020 0.000 0.982 38 G CA -0.411 44.569 45.100 -0.201 0.000 0.641 38 G HN 0.252 nan 8.290 nan 0.000 0.527 39 Y N -0.493 119.953 120.300 0.243 0.000 2.497 39 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 39 Y C 0.860 177.004 175.900 0.406 0.000 1.199 39 Y CA -0.509 57.738 58.100 0.246 0.000 1.425 39 Y CB 0.702 39.199 38.460 0.062 0.000 1.291 39 Y HN 0.249 nan 8.280 nan 0.000 0.562 40 L N 4.047 125.497 121.223 0.377 0.000 2.326 40 L HA 0.374 4.714 4.340 0.000 0.000 0.278 40 L C -1.473 175.372 176.870 -0.041 0.000 1.092 40 L CA -0.618 54.195 54.840 -0.046 0.000 0.810 40 L CB 0.037 41.965 42.059 -0.218 0.000 1.153 40 L HN 0.443 nan 8.230 nan 0.000 0.439 41 Y N 3.528 123.595 120.300 -0.388 0.000 2.429 41 Y HA 0.786 5.336 4.550 0.000 0.000 0.342 41 Y C 0.028 175.653 175.900 -0.459 0.000 1.004 41 Y CA -0.494 57.333 58.100 -0.455 0.000 1.075 41 Y CB 2.124 39.970 38.460 -1.023 0.000 1.214 41 Y HN 0.725 nan 8.280 nan 0.000 0.455 42 A N 1.988 124.824 122.820 0.028 0.000 2.488 42 A HA 0.705 5.025 4.320 0.000 0.000 0.295 42 A C -1.959 175.820 177.584 0.326 0.000 1.045 42 A CA -0.633 51.398 52.037 -0.011 0.000 0.703 42 A CB 0.987 19.653 19.000 -0.557 0.000 1.271 42 A HN 0.466 nan 8.150 nan 0.000 0.400 43 V N 2.632 122.839 119.914 0.488 0.000 2.370 43 V HA 0.764 4.884 4.120 0.000 0.000 0.279 43 V C 0.188 176.703 176.094 0.702 0.000 1.029 43 V CA 0.454 63.114 62.300 0.601 0.000 0.870 43 V CB 1.195 33.457 31.823 0.731 0.000 0.984 43 V HN 1.381 nan 8.190 nan 0.000 0.451 44 S N 4.020 120.100 115.700 0.634 0.000 2.548 44 S HA 0.453 4.923 4.470 0.000 0.000 0.278 44 S C -0.312 174.511 174.600 0.371 0.000 1.150 44 S CA -0.714 57.758 58.200 0.455 0.000 0.907 44 S CB 1.532 64.936 63.200 0.340 0.000 1.108 44 S HN 0.713 nan 8.310 nan 0.000 0.459 45 N N 1.591 120.430 118.700 0.231 0.000 2.735 45 N HA -0.178 4.562 4.740 0.000 0.000 0.248 45 N C 0.058 175.687 175.510 0.199 0.000 1.083 45 N CA 1.691 54.850 53.050 0.181 0.000 0.703 45 N CB -1.437 37.146 38.487 0.159 0.000 1.005 45 N HN 1.083 nan 8.380 nan 0.000 0.550 46 D N -2.203 118.341 120.400 0.239 0.000 3.070 46 D HA -0.173 4.468 4.640 0.000 0.000 0.210 46 D C -0.441 176.061 176.300 0.337 0.000 1.103 46 D CA 1.608 55.763 54.000 0.258 0.000 0.980 46 D CB -0.464 40.432 40.800 0.161 0.000 1.100 46 D HN 0.620 nan 8.370 nan 0.000 0.423 47 K N -0.443 120.117 120.400 0.265 0.000 2.281 47 K HA 0.652 4.972 4.320 0.000 0.000 0.242 47 K C -0.942 175.566 176.600 -0.154 0.000 0.971 47 K CA -1.148 55.155 56.287 0.028 0.000 0.834 47 K CB 1.883 34.247 32.500 -0.226 0.000 1.181 47 K HN -0.003 nan 8.250 nan 0.000 0.435 48 L N 2.555 123.397 121.223 -0.634 0.000 2.305 48 L HA 0.406 4.747 4.340 0.000 0.000 0.284 48 L C -1.701 174.822 176.870 -0.579 0.000 1.013 48 L CA -0.249 54.209 54.840 -0.636 0.000 0.819 48 L CB 0.400 41.677 42.059 -1.304 0.000 1.227 48 L HN 0.446 nan 8.230 nan 0.000 0.417 49 Y N 3.969 124.211 120.300 -0.098 0.000 2.420 49 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 49 Y C 0.042 175.793 175.900 -0.249 0.000 1.094 49 Y CA -0.479 57.530 58.100 -0.151 0.000 1.126 49 Y CB 1.660 40.085 38.460 -0.059 0.000 1.217 49 Y HN 0.472 nan 8.280 nan 0.000 0.462 50 K N 2.030 122.278 120.400 -0.253 0.000 2.507 50 K HA 0.882 5.202 4.320 0.000 0.000 0.251 50 K C -1.806 174.555 176.600 -0.399 0.000 0.943 50 K CA -0.512 55.495 56.287 -0.467 0.000 0.794 50 K CB 1.344 33.451 32.500 -0.656 0.000 1.188 50 K HN 0.829 nan 8.250 nan 0.000 0.428 51 A N 1.831 124.537 122.820 -0.190 0.000 2.608 51 A HA 0.471 4.791 4.320 0.000 0.000 0.292 51 A C -0.895 176.931 177.584 0.403 0.000 1.066 51 A CA -0.769 51.220 52.037 -0.080 0.000 0.676 51 A CB 1.013 19.714 19.000 -0.498 0.000 1.277 51 A HN 0.788 nan 8.150 nan 0.000 0.413 52 S N 1.487 117.461 115.700 0.457 0.000 2.560 52 S HA 0.385 4.855 4.470 0.000 0.000 0.276 52 S C -2.028 172.869 174.600 0.495 0.000 1.350 52 S CA -0.293 58.158 58.200 0.417 0.000 1.024 52 S CB -0.437 62.902 63.200 0.231 0.000 0.864 52 S HN 0.640 nan 8.310 nan 0.000 0.536 53 P HA 0.348 nan 4.420 nan 0.000 0.273 53 P C -2.714 174.749 177.300 0.273 0.000 1.250 53 P CA -1.289 61.988 63.100 0.296 0.000 0.793 53 P CB -0.863 31.007 31.700 0.283 0.000 1.011 54 P HA 0.278 nan 4.420 nan 0.000 0.285 54 P C 0.071 177.416 177.300 0.076 0.000 1.269 54 P CA -0.354 62.865 63.100 0.199 0.000 0.844 54 P CB 0.779 32.617 31.700 0.230 0.000 1.094 55 Q N -0.593 119.251 119.800 0.074 0.000 2.246 55 Q HA 0.250 4.590 4.340 0.000 0.000 0.222 55 Q C -0.001 176.010 176.000 0.018 0.000 0.851 55 Q CA 0.049 55.869 55.803 0.029 0.000 0.945 55 Q CB 0.450 29.203 28.738 0.025 0.000 1.122 55 Q HN 0.477 nan 8.270 nan 0.000 0.508 56 S N -0.763 114.963 115.700 0.043 0.000 2.587 56 S HA 0.185 4.655 4.470 0.000 0.000 0.269 56 S C -0.346 174.300 174.600 0.077 0.000 1.154 56 S CA -0.520 57.704 58.200 0.040 0.000 0.824 56 S CB 1.205 64.426 63.200 0.034 0.000 1.118 56 S HN -0.066 nan 8.310 nan 0.000 0.462 57 D N 1.704 122.145 120.400 0.069 0.000 2.239 57 D HA -0.098 4.542 4.640 0.000 0.000 0.202 57 D C 1.618 177.981 176.300 0.105 0.000 0.993 57 D CA 2.182 56.241 54.000 0.099 0.000 0.874 57 D CB -0.430 40.414 40.800 0.073 0.000 0.922 57 D HN 0.826 nan 8.370 nan 0.000 0.464 58 T N -1.505 113.098 114.554 0.083 0.000 3.148 58 T HA -0.036 4.314 4.350 0.000 0.000 0.253 58 T C 0.511 175.264 174.700 0.088 0.000 1.134 58 T CA -0.166 61.978 62.100 0.073 0.000 1.051 58 T CB 0.337 69.236 68.868 0.051 0.000 0.959 58 T HN -0.128 nan 8.240 nan 0.000 0.525 59 D N 2.227 122.703 120.400 0.127 0.000 2.392 59 D HA 0.142 4.782 4.640 0.000 0.000 0.228 59 D C -0.748 175.674 176.300 0.204 0.000 1.074 59 D CA -0.537 53.556 54.000 0.155 0.000 0.838 59 D CB 0.487 41.398 40.800 0.185 0.000 1.067 59 D HN -0.013 nan 8.370 nan 0.000 0.511 60 N N 4.538 123.322 118.700 0.140 0.000 2.807 60 N HA -0.017 4.723 4.740 0.000 0.000 0.259 60 N C 0.984 176.580 175.510 0.143 0.000 1.149 60 N CA -0.384 52.746 53.050 0.133 0.000 1.042 60 N CB -0.123 38.397 38.487 0.054 0.000 1.367 60 N HN 0.589 nan 8.380 nan 0.000 0.516 61 W N 4.290 125.644 121.300 0.090 0.000 2.301 61 W HA -0.259 4.402 4.660 0.000 0.000 0.325 61 W C 1.851 178.357 176.519 -0.022 0.000 1.250 61 W CA 1.423 58.826 57.345 0.096 0.000 1.261 61 W CB -0.328 29.309 29.460 0.295 0.000 1.157 61 W HN 0.546 nan 8.180 nan 0.000 0.473 62 I N 1.045 121.689 120.570 0.123 0.000 2.286 62 I HA -0.209 3.961 4.170 0.000 0.000 0.248 62 I C 2.423 178.370 176.117 -0.282 0.000 1.115 62 I CA 2.229 63.425 61.300 -0.172 0.000 1.392 62 I CB -0.940 36.995 38.000 -0.108 0.000 1.065 62 I HN 0.091 nan 8.210 nan 0.000 0.418 63 A N 1.274 124.002 122.820 -0.153 0.000 1.940 63 A HA -0.252 4.068 4.320 0.000 0.000 0.219 63 A C 2.443 179.938 177.584 -0.149 0.000 1.176 63 A CA 2.054 54.018 52.037 -0.122 0.000 0.631 63 A CB -0.758 18.203 19.000 -0.065 0.000 0.814 63 A HN 0.656 nan 8.150 nan 0.000 0.446 64 R N -0.820 119.558 120.500 -0.203 0.000 2.210 64 R HA 0.417 4.757 4.340 0.000 0.000 0.203 64 R C 1.040 177.127 176.300 -0.356 0.000 1.010 64 R CA 0.643 56.603 56.100 -0.233 0.000 1.008 64 R CB -0.564 29.627 30.300 -0.183 0.000 0.923 64 R HN 0.303 nan 8.270 nan 0.000 0.469 65 A N 1.695 124.159 122.820 -0.593 0.000 2.492 65 A HA 0.185 4.506 4.320 0.000 0.000 0.236 65 A C -0.292 177.120 177.584 -0.286 0.000 1.078 65 A CA 0.326 51.949 52.037 -0.691 0.000 0.773 65 A CB 0.252 18.581 19.000 -1.119 0.000 1.023 65 A HN 0.367 nan 8.150 nan 0.000 0.504 66 T N 1.335 115.745 114.554 -0.241 0.000 2.829 66 T HA 0.360 4.710 4.350 0.000 0.000 0.282 66 T C 0.128 174.758 174.700 -0.117 0.000 0.990 66 T CA -0.286 61.723 62.100 -0.151 0.000 1.028 66 T CB 1.006 69.759 68.868 -0.191 0.000 0.951 66 T HN 0.683 nan 8.240 nan 0.000 0.460 67 E N 3.606 123.743 120.200 -0.104 0.000 1.893 67 E HA 0.170 4.520 4.350 0.000 0.000 0.269 67 E C 0.930 177.397 176.600 -0.222 0.000 1.129 67 E CA -0.329 55.925 56.400 -0.243 0.000 0.904 67 E CB -0.083 29.514 29.700 -0.171 0.000 1.077 67 E HN 0.745 nan 8.360 nan 0.000 0.407 68 I N 0.855 121.265 120.570 -0.267 0.000 3.728 68 I HA 0.402 4.572 4.170 0.000 0.000 0.307 68 I C 0.687 176.702 176.117 -0.169 0.000 1.276 68 I CA -0.315 60.873 61.300 -0.187 0.000 1.285 68 I CB 0.604 38.503 38.000 -0.168 0.000 1.038 68 I HN 0.309 nan 8.210 nan 0.000 0.445 69 G N -0.108 108.523 108.800 -0.281 0.000 2.731 69 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 69 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 69 G C -0.341 174.541 174.900 -0.031 0.000 1.424 69 G CA -0.256 44.803 45.100 -0.069 0.000 1.029 69 G HN -0.018 nan 8.290 nan 0.000 0.518 70 S N -0.076 115.737 115.700 0.188 0.000 2.499 70 S HA 0.475 4.945 4.470 0.000 0.000 0.225 70 S C 0.981 175.676 174.600 0.157 0.000 1.050 70 S CA 0.625 58.885 58.200 0.100 0.000 0.928 70 S CB 0.601 63.845 63.200 0.073 0.000 0.803 70 S HN 1.237 nan 8.310 nan 0.000 0.506 71 G N -1.567 107.382 108.800 0.250 0.000 2.623 71 G HA2 0.486 4.446 3.960 0.000 0.000 0.290 71 G HA3 0.486 4.446 3.960 0.000 0.000 0.290 71 G C 0.234 175.201 174.900 0.113 0.000 1.437 71 G CA 0.099 45.312 45.100 0.188 0.000 0.798 71 G HN 0.628 nan 8.290 nan 0.000 0.488 72 G N -1.592 107.208 108.800 0.001 0.000 2.175 72 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 72 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 72 G C 0.826 175.519 174.900 -0.344 0.000 0.982 72 G CA 0.873 45.834 45.100 -0.233 0.000 0.641 72 G HN 0.720 nan 8.290 nan 0.000 0.527 73 W N 1.262 122.633 121.300 0.119 0.000 3.077 73 W HA 0.330 4.990 4.660 -0.000 0.000 0.266 73 W C 2.462 179.173 176.519 0.320 0.000 1.300 73 W CA 1.016 58.539 57.345 0.298 0.000 1.586 73 W CB 0.256 29.893 29.460 0.295 0.000 1.103 73 W HN 0.546 nan 8.180 nan 0.000 0.652 74 S N -1.046 114.817 115.700 0.272 0.000 2.548 74 S HA 0.125 4.595 4.470 0.000 0.000 0.215 74 S C 1.921 176.584 174.600 0.105 0.000 0.976 74 S CA 0.566 58.918 58.200 0.253 0.000 0.908 74 S CB -0.435 62.881 63.200 0.192 0.000 0.781 74 S HN 0.146 nan 8.310 nan 0.000 0.519 75 G N 0.633 109.358 108.800 -0.125 0.000 2.501 75 G HA2 0.025 3.985 3.960 0.000 0.000 0.220 75 G HA3 0.025 3.985 3.960 0.000 0.000 0.220 75 G C 0.129 174.953 174.900 -0.127 0.000 1.114 75 G CA 0.218 45.169 45.100 -0.248 0.000 0.757 75 G HN 0.498 nan 8.290 nan 0.000 0.559 76 F N -0.678 119.417 119.950 0.241 0.000 2.384 76 F HA 0.437 4.964 4.527 -0.000 0.000 0.338 76 F C 1.298 177.305 175.800 0.344 0.000 1.103 76 F CA -0.910 57.250 58.000 0.267 0.000 1.157 76 F CB 1.997 41.135 39.000 0.230 0.000 1.167 76 F HN -0.090 nan 8.300 nan 0.000 0.529 77 K N 1.527 122.171 120.400 0.407 0.000 2.284 77 K HA 0.195 4.515 4.320 0.000 0.000 0.198 77 K C -0.728 175.828 176.600 -0.072 0.000 1.048 77 K CA 0.981 57.337 56.287 0.115 0.000 0.987 77 K CB 0.272 32.713 32.500 -0.098 0.000 0.800 77 K HN 0.404 nan 8.250 nan 0.000 0.486 78 F N 0.113 120.273 119.950 0.350 0.000 2.591 78 F HA 0.454 4.981 4.527 -0.000 0.000 0.309 78 F C -1.342 174.369 175.800 -0.148 0.000 1.098 78 F CA -1.142 56.929 58.000 0.120 0.000 0.937 78 F CB 2.042 41.123 39.000 0.135 0.000 1.250 78 F HN -0.268 nan 8.300 nan 0.000 0.447 79 L N 5.530 126.511 121.223 -0.404 0.000 2.541 79 L HA 0.764 5.104 4.340 0.000 0.000 0.266 79 L C -1.713 174.718 176.870 -0.732 0.000 0.966 79 L CA -0.462 53.983 54.840 -0.659 0.000 0.871 79 L CB 1.118 42.507 42.059 -1.117 0.000 1.232 79 L HN 0.456 nan 8.230 nan 0.000 0.408 80 F N 2.278 121.766 119.950 -0.770 0.000 2.719 80 F HA 0.619 5.146 4.527 0.000 0.000 0.309 80 F C -1.820 173.769 175.800 -0.351 0.000 1.138 80 F CA -1.694 55.934 58.000 -0.620 0.000 0.943 80 F CB 0.614 39.430 39.000 -0.307 0.000 1.304 80 F HN 0.138 nan 8.300 nan 0.000 0.445 81 F N 2.217 122.217 119.950 0.084 0.000 2.408 81 F HA 0.348 4.875 4.527 0.000 0.000 0.344 81 F C 0.770 176.665 175.800 0.159 0.000 1.112 81 F CA -0.321 57.752 58.000 0.122 0.000 1.096 81 F CB 0.639 39.742 39.000 0.172 0.000 1.129 81 F HN 0.669 nan 8.300 nan 0.000 0.486 82 H N 5.709 124.946 119.070 0.280 0.000 2.629 82 H HA 0.154 4.710 4.556 0.000 0.000 0.357 82 H C -1.843 173.660 175.328 0.291 0.000 1.121 82 H CA -1.826 54.341 56.048 0.198 0.000 1.406 82 H CB 1.848 31.745 29.762 0.224 0.000 1.456 82 H HN 0.312 nan 8.280 nan 0.000 0.579 83 P HA -0.047 nan 4.420 nan 0.000 0.237 83 P C 0.457 177.944 177.300 0.311 0.000 1.178 83 P CA 0.521 63.706 63.100 0.141 0.000 0.766 83 P CB 0.436 32.120 31.700 -0.026 0.000 0.876 84 N N -0.153 118.976 118.700 0.714 0.000 2.461 84 N HA 0.069 4.809 4.740 0.000 0.000 0.188 84 N C 1.442 177.169 175.510 0.362 0.000 1.134 84 N CA 1.114 54.464 53.050 0.501 0.000 0.878 84 N CB -0.156 38.645 38.487 0.522 0.000 0.972 84 N HN 0.238 nan 8.380 nan 0.000 0.456 85 G N -0.743 108.283 108.800 0.377 0.000 2.192 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 85 G C -0.405 174.568 174.900 0.123 0.000 0.999 85 G CA -0.511 44.675 45.100 0.144 0.000 0.659 85 G HN 0.314 nan 8.290 nan 0.000 0.503 86 Y N -0.552 119.949 120.300 0.336 0.000 2.320 86 Y HA 0.673 5.223 4.550 0.000 0.000 0.324 86 Y C 0.456 176.434 175.900 0.131 0.000 1.190 86 Y CA -1.078 57.129 58.100 0.179 0.000 1.215 86 Y CB 1.498 39.949 38.460 -0.016 0.000 1.221 86 Y HN 0.159 nan 8.280 nan 0.000 0.486 87 L N 3.636 124.814 121.223 -0.074 0.000 2.265 87 L HA 0.442 4.782 4.340 0.000 0.000 0.289 87 L C -1.631 174.995 176.870 -0.407 0.000 1.033 87 L CA -0.730 53.798 54.840 -0.520 0.000 0.814 87 L CB -0.195 41.506 42.059 -0.597 0.000 1.203 87 L HN 0.440 nan 8.230 nan 0.000 0.423 88 Y N 3.854 123.720 120.300 -0.722 0.000 2.387 88 Y HA 0.786 5.336 4.550 0.000 0.000 0.330 88 Y C 0.335 175.885 175.900 -0.584 0.000 1.133 88 Y CA -0.207 57.462 58.100 -0.719 0.000 1.152 88 Y CB 1.953 39.790 38.460 -1.037 0.000 1.215 88 Y HN 0.743 nan 8.280 nan 0.000 0.466 89 A N 1.651 124.458 122.820 -0.021 0.000 2.547 89 A HA 0.738 5.058 4.320 0.000 0.000 0.297 89 A C -2.006 175.903 177.584 0.542 0.000 1.056 89 A CA -0.657 51.402 52.037 0.036 0.000 0.688 89 A CB 1.145 19.828 19.000 -0.530 0.000 1.282 89 A HN 0.447 nan 8.150 nan 0.000 0.400 90 V N 2.415 122.688 119.914 0.599 0.000 2.350 90 V HA 0.554 4.675 4.120 0.000 0.000 0.285 90 V C -0.076 176.399 176.094 0.634 0.000 1.014 90 V CA -0.455 62.222 62.300 0.630 0.000 0.831 90 V CB 1.204 33.332 31.823 0.508 0.000 1.000 90 V HN 0.865 nan 8.190 nan 0.000 0.433 91 R N 3.739 124.594 120.500 0.592 0.000 2.295 91 R HA 0.698 5.038 4.340 0.000 0.000 0.324 91 R C 0.919 177.346 176.300 0.211 0.000 0.968 91 R CA 0.854 57.122 56.100 0.280 0.000 0.837 91 R CB 0.989 31.352 30.300 0.105 0.000 1.133 91 R HN 0.938 nan 8.270 nan 0.000 0.450 92 G N 3.082 111.949 108.800 0.112 0.000 2.685 92 G HA2 -0.393 3.567 3.960 0.000 0.000 0.329 92 G HA3 -0.393 3.567 3.960 0.000 0.000 0.329 92 G C 0.392 175.357 174.900 0.109 0.000 1.271 92 G CA 0.680 45.829 45.100 0.083 0.000 1.003 92 G HN 0.639 nan 8.290 nan 0.000 0.549 93 Q N 0.973 120.828 119.800 0.093 0.000 2.378 93 Q HA 0.068 4.409 4.340 0.000 0.000 0.205 93 Q C 1.561 177.620 176.000 0.099 0.000 0.954 93 Q CA 0.795 56.646 55.803 0.080 0.000 0.901 93 Q CB 0.288 29.058 28.738 0.055 0.000 0.981 93 Q HN 0.588 nan 8.270 nan 0.000 0.483 94 R N -0.203 120.382 120.500 0.141 0.000 2.758 94 R HA 0.459 4.799 4.340 0.000 0.000 0.265 94 R C -0.861 175.553 176.300 0.191 0.000 1.016 94 R CA -0.651 55.502 56.100 0.088 0.000 1.040 94 R CB 1.165 31.457 30.300 -0.013 0.000 1.152 94 R HN -0.122 nan 8.270 nan 0.000 0.503 95 F N 1.601 121.417 119.950 -0.224 0.000 2.540 95 F HA 0.481 5.009 4.527 0.000 0.000 0.317 95 F C -1.443 174.141 175.800 -0.360 0.000 1.104 95 F CA -1.623 56.322 58.000 -0.092 0.000 0.913 95 F CB 1.099 40.102 39.000 0.005 0.000 1.170 95 F HN 0.379 nan 8.300 nan 0.000 0.450 96 Y N 2.998 123.237 120.300 -0.102 0.000 2.553 96 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 96 Y C -1.034 174.503 175.900 -0.604 0.000 1.019 96 Y CA -1.025 56.903 58.100 -0.285 0.000 1.032 96 Y CB 2.240 40.641 38.460 -0.099 0.000 1.284 96 Y HN 0.482 nan 8.280 nan 0.000 0.466 97 K N 0.768 120.901 120.400 -0.445 0.000 2.523 97 K HA 0.997 5.317 4.320 0.000 0.000 0.257 97 K C -1.761 174.641 176.600 -0.330 0.000 0.932 97 K CA -0.821 55.050 56.287 -0.693 0.000 0.812 97 K CB 2.277 33.842 32.500 -1.558 0.000 1.326 97 K HN 0.736 nan 8.250 nan 0.000 0.433 98 A N 2.257 124.950 122.820 -0.211 0.000 2.612 98 A HA 0.524 4.844 4.320 0.000 0.000 0.293 98 A C -1.223 176.384 177.584 0.038 0.000 1.075 98 A CA -1.066 50.957 52.037 -0.024 0.000 0.680 98 A CB 0.927 19.917 19.000 -0.018 0.000 1.279 98 A HN 0.710 nan 8.150 nan 0.000 0.411 99 L N 1.655 122.923 121.223 0.075 0.000 2.605 99 L HA 0.076 4.416 4.340 0.000 0.000 0.296 99 L C -1.797 175.076 176.870 0.005 0.000 1.255 99 L CA -0.652 54.138 54.840 -0.083 0.000 0.879 99 L CB 0.205 42.197 42.059 -0.111 0.000 1.124 99 L HN 0.481 nan 8.230 nan 0.000 0.507 100 P HA 0.152 nan 4.420 nan 0.000 0.271 100 P C -2.179 175.179 177.300 0.096 0.000 1.218 100 P CA -0.889 62.282 63.100 0.118 0.000 0.780 100 P CB -0.152 31.709 31.700 0.267 0.000 0.901 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.148 63.100 0.081 0.000 0.800 101 P CB 0.000 31.782 31.700 0.137 0.000 0.726