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 3i9h_1_G DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.094 0.000 0.988 2 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 2 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 3 A N -0.110 122.529 122.820 -0.302 0.000 2.483 3 A HA 0.545 4.864 4.320 -0.001 0.000 0.294 3 A C -1.753 175.656 177.584 -0.292 0.000 1.077 3 A CA -0.606 51.328 52.037 -0.172 0.000 0.633 3 A CB 1.216 20.235 19.000 0.032 0.000 1.318 3 A HN 0.354 nan 8.150 nan 0.000 0.455 4 V N 1.160 121.022 119.914 -0.086 0.000 2.439 4 V HA 0.614 4.734 4.120 -0.001 0.000 0.282 4 V C -0.019 175.864 176.094 -0.351 0.000 1.039 4 V CA -0.067 62.092 62.300 -0.235 0.000 0.913 4 V CB 1.444 33.162 31.823 -0.176 0.000 0.983 4 V HN 0.850 nan 8.190 nan 0.000 0.460 5 T N 5.760 120.065 114.554 -0.415 0.000 2.786 5 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 5 T C -0.662 173.728 174.700 -0.517 0.000 0.992 5 T CA -0.094 61.761 62.100 -0.409 0.000 0.954 5 T CB 0.470 69.131 68.868 -0.346 0.000 0.934 5 T HN 0.279 nan 8.240 nan 0.000 0.440 6 F N 2.640 122.483 119.950 -0.179 0.000 2.420 6 F HA 0.577 5.103 4.527 -0.002 0.000 0.342 6 F C -0.194 175.515 175.800 -0.151 0.000 1.113 6 F CA -0.976 57.016 58.000 -0.014 0.000 1.059 6 F CB 0.862 39.962 39.000 0.166 0.000 1.128 6 F HN 0.473 nan 8.300 nan 0.000 0.475 7 Y N 0.687 121.058 120.300 0.119 0.000 2.468 7 Y HA 0.241 4.790 4.550 -0.002 0.000 0.342 7 Y C 1.213 176.735 175.900 -0.630 0.000 1.021 7 Y CA -1.152 56.903 58.100 -0.076 0.000 1.079 7 Y CB 1.361 39.828 38.460 0.012 0.000 1.226 7 Y HN 0.695 nan 8.280 nan 0.000 0.460 8 E N 0.997 120.820 120.200 -0.628 0.000 2.007 8 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 8 E C -0.412 175.865 176.600 -0.539 0.000 0.999 8 E CA 1.333 57.072 56.400 -1.101 0.000 0.811 8 E CB 0.134 29.624 29.700 -0.350 0.000 0.762 8 E HN 0.712 nan 8.360 nan 0.000 0.450 9 D N 0.062 120.333 120.400 -0.216 0.000 2.478 9 D HA 0.191 4.831 4.640 -0.001 0.000 0.263 9 D C 0.273 176.507 176.300 -0.109 0.000 1.153 9 D CA -0.533 53.388 54.000 -0.132 0.000 1.038 9 D CB 0.931 41.684 40.800 -0.077 0.000 1.120 9 D HN 0.191 nan 8.370 nan 0.000 0.564 10 I N 0.522 121.044 120.570 -0.081 0.000 3.060 10 I HA -0.123 4.047 4.170 -0.001 0.000 0.285 10 I C 0.234 176.202 176.117 -0.249 0.000 1.190 10 I CA -0.035 61.207 61.300 -0.097 0.000 1.363 10 I CB 0.189 38.134 38.000 -0.092 0.000 1.396 10 I HN 0.301 nan 8.210 nan 0.000 0.607 11 N N 5.178 123.630 118.700 -0.414 0.000 2.716 11 N HA -0.296 4.443 4.740 -0.001 0.000 0.250 11 N C -0.610 174.549 175.510 -0.585 0.000 1.033 11 N CA 1.483 54.183 53.050 -0.584 0.000 0.727 11 N CB -1.644 36.674 38.487 -0.283 0.000 0.950 11 N HN 0.699 nan 8.380 nan 0.000 0.541 12 Y N -3.640 116.422 120.300 -0.397 0.000 3.305 12 Y HA -0.263 4.287 4.550 -0.000 0.000 0.212 12 Y C 1.374 177.028 175.900 -0.411 0.000 1.248 12 Y CA 0.485 58.056 58.100 -0.882 0.000 1.359 12 Y CB -1.707 36.026 38.460 -1.211 0.000 1.407 12 Y HN 0.374 nan 8.280 nan 0.000 0.572 13 G N -0.530 108.223 108.800 -0.078 0.000 2.509 13 G HA2 0.739 4.699 3.960 -0.001 0.000 0.328 13 G HA3 0.739 4.699 3.960 -0.001 0.000 0.328 13 G C 0.458 175.422 174.900 0.106 0.000 1.194 13 G CA 0.118 45.236 45.100 0.031 0.000 0.967 13 G HN 1.121 nan 8.290 nan 0.000 0.488 14 G N -0.834 108.030 108.800 0.106 0.000 2.593 14 G HA2 0.331 4.291 3.960 -0.001 0.000 0.237 14 G HA3 0.331 4.291 3.960 -0.001 0.000 0.237 14 G C 0.560 175.580 174.900 0.200 0.000 1.312 14 G CA 0.136 45.309 45.100 0.122 0.000 0.896 14 G HN 2.115 nan 8.290 nan 0.000 0.574 15 A N -0.271 122.700 122.820 0.252 0.000 2.483 15 A HA 0.694 5.013 4.320 -0.001 0.000 0.238 15 A C 0.927 178.748 177.584 0.395 0.000 1.070 15 A CA 1.515 53.746 52.037 0.324 0.000 0.770 15 A CB 0.067 19.313 19.000 0.409 0.000 1.008 15 A HN 2.492 nan 8.150 nan 0.000 0.497 16 S N 0.169 116.015 115.700 0.243 0.000 2.546 16 S HA 0.737 5.206 4.470 -0.001 0.000 0.274 16 S C -1.059 173.568 174.600 0.045 0.000 1.121 16 S CA -0.648 57.603 58.200 0.084 0.000 0.887 16 S CB 1.619 64.669 63.200 -0.249 0.000 1.094 16 S HN 1.071 nan 8.310 nan 0.000 0.474 17 V N 1.661 121.600 119.914 0.041 0.000 2.686 17 V HA 0.640 4.759 4.120 -0.001 0.000 0.306 17 V C -0.491 175.625 176.094 0.035 0.000 1.065 17 V CA -0.591 61.723 62.300 0.023 0.000 0.894 17 V CB 2.224 34.048 31.823 0.002 0.000 1.004 17 V HN 1.003 nan 8.190 nan 0.000 0.424 18 S N 5.200 120.898 115.700 -0.003 0.000 2.451 18 S HA 0.797 5.267 4.470 -0.001 0.000 0.301 18 S C -0.623 174.000 174.600 0.039 0.000 1.116 18 S CA -0.479 57.717 58.200 -0.006 0.000 1.093 18 S CB 0.976 64.151 63.200 -0.041 0.000 1.017 18 S HN 0.499 nan 8.310 nan 0.000 0.482 19 L N 2.595 123.869 121.223 0.084 0.000 2.370 19 L HA 0.524 4.863 4.340 -0.001 0.000 0.266 19 L C -0.080 176.911 176.870 0.202 0.000 1.002 19 L CA -1.027 53.857 54.840 0.073 0.000 0.818 19 L CB 1.584 43.577 42.059 -0.110 0.000 1.325 19 L HN 0.409 nan 8.230 nan 0.000 0.418 20 Q N 1.145 121.096 119.800 0.251 0.000 2.237 20 Q HA 0.411 4.750 4.340 -0.001 0.000 0.219 20 Q C -2.265 173.925 176.000 0.317 0.000 0.999 20 Q CA -1.814 54.176 55.803 0.312 0.000 0.959 20 Q CB 0.507 29.382 28.738 0.227 0.000 1.173 20 Q HN 0.267 nan 8.270 nan 0.000 0.527 21 P HA 0.165 nan 4.420 nan 0.000 0.266 21 P C -0.409 176.908 177.300 0.028 0.000 1.193 21 P CA 0.635 63.709 63.100 -0.043 0.000 0.770 21 P CB 0.367 31.893 31.700 -0.289 0.000 0.836 22 G N 1.314 110.074 108.800 -0.067 0.000 2.341 22 G HA2 0.174 4.133 3.960 -0.001 0.000 0.293 22 G HA3 0.174 4.133 3.960 -0.001 0.000 0.293 22 G C -1.943 172.720 174.900 -0.396 0.000 1.298 22 G CA -0.729 44.184 45.100 -0.313 0.000 0.868 22 G HN 0.397 nan 8.290 nan 0.000 0.540 23 N N 0.312 118.655 118.700 -0.595 0.000 2.569 23 N HA 0.459 5.198 4.740 -0.001 0.000 0.254 23 N C -1.630 173.773 175.510 -0.179 0.000 1.004 23 N CA -0.288 52.538 53.050 -0.373 0.000 0.904 23 N CB 1.209 39.343 38.487 -0.587 0.000 1.165 23 N HN 0.420 nan 8.380 nan 0.000 0.513 24 Y N 0.279 120.762 120.300 0.305 0.000 2.335 24 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 24 Y C 1.577 177.567 175.900 0.151 0.000 0.987 24 Y CA -0.907 57.319 58.100 0.210 0.000 1.140 24 Y CB 0.902 39.418 38.460 0.094 0.000 1.173 24 Y HN 0.292 nan 8.280 nan 0.000 0.486 25 T N 0.173 114.798 114.554 0.119 0.000 2.788 25 T HA 0.096 4.445 4.350 -0.001 0.000 0.280 25 T C 1.213 175.880 174.700 -0.055 0.000 0.984 25 T CA -0.842 61.178 62.100 -0.133 0.000 0.972 25 T CB 0.820 69.600 68.868 -0.146 0.000 1.039 25 T HN 0.639 nan 8.240 nan 0.000 0.530 26 L N 1.290 122.450 121.223 -0.105 0.000 2.042 26 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 26 L C 2.617 179.456 176.870 -0.051 0.000 1.076 26 L CA 2.926 57.726 54.840 -0.067 0.000 0.749 26 L CB -1.756 40.261 42.059 -0.069 0.000 0.893 26 L HN 1.024 nan 8.230 nan 0.000 0.432 27 S N -0.786 114.885 115.700 -0.047 0.000 2.383 27 S HA -0.239 4.230 4.470 -0.001 0.000 0.227 27 S C 1.768 176.357 174.600 -0.018 0.000 1.026 27 S CA 1.120 59.299 58.200 -0.035 0.000 0.981 27 S CB -0.458 62.723 63.200 -0.032 0.000 0.818 27 S HN 0.633 nan 8.310 nan 0.000 0.472 28 Q N 0.818 120.626 119.800 0.014 0.000 2.119 28 Q HA 0.146 4.485 4.340 -0.001 0.000 0.201 28 Q C 2.316 178.346 176.000 0.049 0.000 0.972 28 Q CA 1.212 57.054 55.803 0.065 0.000 0.847 28 Q CB -0.431 28.391 28.738 0.140 0.000 0.903 28 Q HN 0.514 nan 8.270 nan 0.000 0.433 29 L N 0.840 122.069 121.223 0.010 0.000 2.046 29 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 29 L C 1.858 178.646 176.870 -0.136 0.000 1.077 29 L CA 0.779 55.565 54.840 -0.090 0.000 0.747 29 L CB -0.389 41.601 42.059 -0.115 0.000 0.896 29 L HN 0.275 nan 8.230 nan 0.000 0.432 30 N N -0.637 117.998 118.700 -0.108 0.000 2.166 30 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 30 N C 1.791 177.237 175.510 -0.107 0.000 1.019 30 N CA 1.683 54.657 53.050 -0.126 0.000 0.856 30 N CB -0.546 37.886 38.487 -0.092 0.000 0.993 30 N HN 0.217 nan 8.380 nan 0.000 0.426 31 T N 0.325 114.839 114.554 -0.066 0.000 2.833 31 T HA -0.011 4.338 4.350 -0.001 0.000 0.269 31 T C 1.497 176.164 174.700 -0.056 0.000 1.054 31 T CA 1.180 63.252 62.100 -0.046 0.000 1.135 31 T CB -0.193 68.667 68.868 -0.014 0.000 0.869 31 T HN 0.328 nan 8.240 nan 0.000 0.466 32 A N 0.391 123.166 122.820 -0.074 0.000 2.327 32 A HA 0.361 4.681 4.320 -0.001 0.000 0.228 32 A C 0.881 178.380 177.584 -0.141 0.000 1.275 32 A CA 0.040 52.024 52.037 -0.088 0.000 0.875 32 A CB -0.230 18.710 19.000 -0.100 0.000 0.925 32 A HN 0.311 nan 8.150 nan 0.000 0.493 33 K N -1.678 118.622 120.400 -0.167 0.000 3.339 33 K HA -0.138 4.182 4.320 -0.001 0.000 0.299 33 K C -0.469 175.878 176.600 -0.422 0.000 1.270 33 K CA 0.940 57.089 56.287 -0.231 0.000 0.875 33 K CB -2.410 29.989 32.500 -0.168 0.000 1.298 33 K HN 0.597 nan 8.250 nan 0.000 0.485 34 I N 1.410 121.710 120.570 -0.450 0.000 2.330 34 I HA 0.240 4.409 4.170 -0.001 0.000 0.286 34 I C -2.060 173.711 176.117 -0.576 0.000 1.025 34 I CA -2.286 58.581 61.300 -0.722 0.000 1.197 34 I CB 1.360 39.064 38.000 -0.494 0.000 1.358 34 I HN -0.166 nan 8.210 nan 0.000 0.467 35 P HA 0.068 nan 4.420 nan 0.000 0.273 35 P C -0.514 176.710 177.300 -0.126 0.000 1.250 35 P CA -0.438 62.440 63.100 -0.370 0.000 0.793 35 P CB 0.517 31.989 31.700 -0.380 0.000 1.011 36 N N 1.502 120.184 118.700 -0.029 0.000 2.503 36 N HA 0.006 4.745 4.740 -0.001 0.000 0.267 36 N C -0.523 175.064 175.510 0.128 0.000 1.214 36 N CA 0.359 53.433 53.050 0.041 0.000 0.959 36 N CB -0.462 38.038 38.487 0.022 0.000 1.142 36 N HN 0.377 nan 8.380 nan 0.000 0.455 37 D N 1.389 121.870 120.400 0.135 0.000 2.886 37 D HA -0.246 4.394 4.640 -0.001 0.000 0.221 37 D C 0.131 176.562 176.300 0.218 0.000 1.227 37 D CA 0.540 54.623 54.000 0.138 0.000 0.746 37 D CB -0.851 40.008 40.800 0.099 0.000 0.935 37 D HN 0.731 nan 8.370 nan 0.000 0.399 38 W N 0.944 122.237 121.300 -0.012 0.000 3.330 38 W HA 0.185 4.843 4.660 -0.003 0.000 0.194 38 W C 0.255 176.778 176.519 0.007 0.000 1.041 38 W CA -0.357 56.987 57.345 -0.001 0.000 1.399 38 W CB 0.190 29.646 29.460 -0.006 0.000 0.694 38 W HN 0.069 nan 8.180 nan 0.000 0.832 39 M N 2.522 122.174 119.600 0.087 0.000 2.238 39 M HA 0.154 4.634 4.480 -0.001 0.000 0.350 39 M C 0.054 176.215 176.300 -0.233 0.000 1.321 39 M CA 1.158 56.361 55.300 -0.162 0.000 1.097 39 M CB 1.336 34.015 32.600 0.131 0.000 1.713 39 M HN 0.118 nan 8.290 nan 0.000 0.455 40 T N 1.754 116.141 114.554 -0.278 0.000 3.010 40 T HA 0.143 4.492 4.350 -0.001 0.000 0.252 40 T C -0.017 174.562 174.700 -0.203 0.000 0.963 40 T CA 0.350 62.313 62.100 -0.228 0.000 0.952 40 T CB 0.343 69.147 68.868 -0.106 0.000 1.182 40 T HN 0.815 nan 8.240 nan 0.000 0.495 41 S N 1.513 117.143 115.700 -0.117 0.000 2.588 41 S HA 0.839 5.309 4.470 -0.001 0.000 0.275 41 S C -1.393 173.308 174.600 0.169 0.000 1.130 41 S CA -1.039 57.111 58.200 -0.082 0.000 0.855 41 S CB 2.126 65.170 63.200 -0.260 0.000 1.116 41 S HN 0.461 nan 8.310 nan 0.000 0.472 42 L N -1.417 119.913 121.223 0.178 0.000 2.518 42 L HA 0.741 5.081 4.340 -0.001 0.000 0.257 42 L C -1.584 175.391 176.870 0.175 0.000 0.980 42 L CA -1.099 53.856 54.840 0.191 0.000 0.837 42 L CB 1.969 43.948 42.059 -0.135 0.000 1.410 42 L HN 0.645 nan 8.230 nan 0.000 0.410 43 K N 1.924 122.364 120.400 0.068 0.000 2.235 43 K HA 0.710 5.030 4.320 -0.001 0.000 0.266 43 K C -1.324 175.185 176.600 -0.151 0.000 0.980 43 K CA -0.786 55.446 56.287 -0.092 0.000 0.849 43 K CB 2.624 35.016 32.500 -0.180 0.000 1.098 43 K HN 0.481 nan 8.250 nan 0.000 0.445 44 V N 4.891 124.738 119.914 -0.112 0.000 2.448 44 V HA 0.270 4.390 4.120 -0.001 0.000 0.295 44 V C -2.278 173.701 176.094 -0.193 0.000 1.025 44 V CA -2.314 59.925 62.300 -0.101 0.000 0.859 44 V CB 1.492 33.349 31.823 0.057 0.000 0.988 44 V HN 0.651 nan 8.190 nan 0.000 0.431 45 P HA 0.128 nan 4.420 nan 0.000 0.269 45 P C -0.179 176.932 177.300 -0.315 0.000 1.215 45 P CA 0.046 62.762 63.100 -0.641 0.000 0.780 45 P CB 0.364 31.101 31.700 -1.605 0.000 0.898 46 S N 1.660 117.252 115.700 -0.180 0.000 2.544 46 S HA 0.320 4.789 4.470 -0.001 0.000 0.290 46 S C 1.504 176.191 174.600 0.145 0.000 1.276 46 S CA 0.842 59.039 58.200 -0.006 0.000 1.075 46 S CB -0.594 62.602 63.200 -0.007 0.000 0.849 46 S HN 0.926 nan 8.310 nan 0.000 0.494 47 G N 1.865 110.782 108.800 0.195 0.000 2.176 47 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 47 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 47 G C -0.198 174.933 174.900 0.386 0.000 0.979 47 G CA -0.294 44.960 45.100 0.256 0.000 0.641 47 G HN 0.563 nan 8.290 nan 0.000 0.530 48 W N 1.083 122.421 121.300 0.063 0.000 2.332 48 W HA 0.709 5.368 4.660 -0.001 0.000 0.351 48 W C 0.791 177.377 176.519 0.112 0.000 1.195 48 W CA 0.240 57.642 57.345 0.095 0.000 1.334 48 W CB 1.104 30.617 29.460 0.087 0.000 1.206 48 W HN 0.549 nan 8.180 nan 0.000 0.637 49 T N -1.370 113.401 114.554 0.362 0.000 2.921 49 T HA 0.681 5.030 4.350 -0.001 0.000 0.297 49 T C -1.564 173.369 174.700 0.388 0.000 1.013 49 T CA -0.852 61.422 62.100 0.291 0.000 0.990 49 T CB 1.133 70.091 68.868 0.150 0.000 1.023 49 T HN 0.143 nan 8.240 nan 0.000 0.447 50 V N 2.831 122.969 119.914 0.373 0.000 2.407 50 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 50 V C -0.924 175.413 176.094 0.405 0.000 1.018 50 V CA -0.808 61.751 62.300 0.433 0.000 0.842 50 V CB 1.546 33.634 31.823 0.442 0.000 0.996 50 V HN 0.934 nan 8.190 nan 0.000 0.426 51 D N 3.871 124.496 120.400 0.375 0.000 2.373 51 D HA 0.366 5.006 4.640 -0.001 0.000 0.227 51 D C -0.267 176.146 176.300 0.189 0.000 1.091 51 D CA -0.030 54.079 54.000 0.181 0.000 0.840 51 D CB 2.165 43.031 40.800 0.110 0.000 1.060 51 D HN 0.260 nan 8.370 nan 0.000 0.502 52 V N 3.741 123.798 119.914 0.238 0.000 2.432 52 V HA 0.190 4.310 4.120 -0.001 0.000 0.275 52 V C -0.389 175.819 176.094 0.191 0.000 1.043 52 V CA -0.508 62.017 62.300 0.374 0.000 0.925 52 V CB 0.173 32.345 31.823 0.581 0.000 0.985 52 V HN 0.339 nan 8.190 nan 0.000 0.466 53 Y N 2.078 122.580 120.300 0.336 0.000 2.360 53 Y HA 0.258 4.807 4.550 -0.001 0.000 0.337 53 Y C 1.324 177.365 175.900 0.235 0.000 1.039 53 Y CA -0.532 57.686 58.100 0.197 0.000 1.109 53 Y CB 1.446 40.001 38.460 0.159 0.000 1.201 53 Y HN 0.738 nan 8.280 nan 0.000 0.458 54 E N 1.931 122.290 120.200 0.264 0.000 2.085 54 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 54 E C -0.220 176.510 176.600 0.216 0.000 0.994 54 E CA 1.091 57.685 56.400 0.324 0.000 0.801 54 E CB 0.221 30.009 29.700 0.147 0.000 0.743 54 E HN 0.653 nan 8.360 nan 0.000 0.453 55 N N 0.560 119.349 118.700 0.149 0.000 2.592 55 N HA 0.099 4.839 4.740 -0.001 0.000 0.292 55 N C -0.933 174.573 175.510 -0.006 0.000 1.260 55 N CA -0.580 52.510 53.050 0.066 0.000 0.910 55 N CB 0.825 39.331 38.487 0.031 0.000 1.257 55 N HN -0.002 nan 8.380 nan 0.000 0.569 56 D N 0.172 120.528 120.400 -0.073 0.000 2.368 56 D HA 0.115 4.755 4.640 -0.001 0.000 0.240 56 D C 0.017 176.121 176.300 -0.327 0.000 1.169 56 D CA 0.505 54.392 54.000 -0.188 0.000 0.906 56 D CB 0.199 40.912 40.800 -0.145 0.000 1.187 56 D HN 0.383 nan 8.370 nan 0.000 0.435 57 N N 2.071 120.400 118.700 -0.618 0.000 2.754 57 N HA -0.257 4.482 4.740 -0.001 0.000 0.248 57 N C -0.286 174.742 175.510 -0.805 0.000 1.093 57 N CA 0.888 53.442 53.050 -0.826 0.000 0.699 57 N CB -1.583 36.704 38.487 -0.333 0.000 1.016 57 N HN 0.579 nan 8.380 nan 0.000 0.552 58 F N -2.454 117.258 119.950 -0.396 0.000 3.039 58 F HA -0.271 4.256 4.527 -0.001 0.000 0.287 58 F C 1.080 176.454 175.800 -0.711 0.000 0.956 58 F CA 0.894 58.242 58.000 -1.087 0.000 0.971 58 F CB -2.568 35.813 39.000 -1.031 0.000 0.943 58 F HN 0.271 nan 8.300 nan 0.000 0.766 59 T N -2.099 112.353 114.554 -0.170 0.000 2.858 59 T HA 0.904 5.253 4.350 -0.001 0.000 0.285 59 T C 0.480 175.254 174.700 0.122 0.000 1.052 59 T CA -0.298 61.814 62.100 0.020 0.000 1.009 59 T CB 2.031 70.883 68.868 -0.026 0.000 1.241 59 T HN 1.766 nan 8.240 nan 0.000 0.542 60 G N 0.352 109.195 108.800 0.072 0.000 2.725 60 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.220 60 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.220 60 G C -0.157 174.714 174.900 -0.047 0.000 1.357 60 G CA -0.436 44.680 45.100 0.026 0.000 0.866 60 G HN 1.147 nan 8.290 nan 0.000 0.548 61 T N 1.480 115.903 114.554 -0.218 0.000 2.940 61 T HA 0.413 4.763 4.350 -0.001 0.000 0.309 61 T C 0.594 174.795 174.700 -0.832 0.000 1.056 61 T CA 0.707 62.479 62.100 -0.547 0.000 1.137 61 T CB 0.858 69.281 68.868 -0.742 0.000 0.976 61 T HN 0.645 nan 8.240 nan 0.000 0.547 62 K N 3.102 123.023 120.400 -0.799 0.000 2.358 62 K HA 0.250 4.570 4.320 -0.001 0.000 0.260 62 K C -1.279 174.899 176.600 -0.703 0.000 0.956 62 K CA -0.655 55.173 56.287 -0.765 0.000 0.834 62 K CB 0.944 33.086 32.500 -0.597 0.000 1.102 62 K HN 0.595 nan 8.250 nan 0.000 0.431 63 W N 3.106 124.304 121.300 -0.171 0.000 2.478 63 W HA 0.274 4.934 4.660 0.002 0.000 0.318 63 W C -0.390 175.958 176.519 -0.284 0.000 1.062 63 W CA -0.721 56.503 57.345 -0.201 0.000 1.210 63 W CB 1.953 31.380 29.460 -0.055 0.000 1.325 63 W HN 0.391 nan 8.180 nan 0.000 0.496 64 T N 3.464 117.864 114.554 -0.256 0.000 2.794 64 T HA 0.496 4.846 4.350 -0.001 0.000 0.280 64 T C -1.128 173.291 174.700 -0.469 0.000 0.987 64 T CA -0.241 61.731 62.100 -0.213 0.000 0.993 64 T CB 0.902 69.701 68.868 -0.115 0.000 0.939 64 T HN 0.075 nan 8.240 nan 0.000 0.449 65 Y N 0.859 121.237 120.300 0.131 0.000 2.425 65 Y HA 0.464 5.014 4.550 -0.000 0.000 0.344 65 Y C 1.234 177.206 175.900 0.119 0.000 0.969 65 Y CA -1.113 57.056 58.100 0.114 0.000 1.052 65 Y CB 1.960 40.489 38.460 0.116 0.000 1.215 65 Y HN 0.721 nan 8.280 nan 0.000 0.451 66 T N -2.434 112.248 114.554 0.214 0.000 3.231 66 T HA 0.449 4.799 4.350 -0.001 0.000 0.292 66 T C -0.169 174.617 174.700 0.144 0.000 1.001 66 T CA 0.049 62.252 62.100 0.172 0.000 0.920 66 T CB -0.360 68.577 68.868 0.115 0.000 1.140 66 T HN 0.606 nan 8.240 nan 0.000 0.525 67 S N -0.423 115.368 115.700 0.153 0.000 2.627 67 S HA 0.449 4.918 4.470 -0.001 0.000 0.268 67 S C -2.045 172.616 174.600 0.102 0.000 1.130 67 S CA -1.026 57.232 58.200 0.096 0.000 0.819 67 S CB 0.594 63.842 63.200 0.080 0.000 1.100 67 S HN 0.013 nan 8.310 nan 0.000 0.465 68 D N 1.823 122.255 120.400 0.054 0.000 2.583 68 D HA 0.332 4.972 4.640 -0.001 0.000 0.232 68 D C -0.350 176.055 176.300 0.176 0.000 1.128 68 D CA 1.084 55.133 54.000 0.081 0.000 0.859 68 D CB 0.359 41.167 40.800 0.013 0.000 1.169 68 D HN 0.563 nan 8.370 nan 0.000 0.481 69 T N 3.961 118.649 114.554 0.224 0.000 2.963 69 T HA 0.238 4.588 4.350 -0.001 0.000 0.328 69 T C -1.760 172.942 174.700 0.004 0.000 1.048 69 T CA -1.108 61.066 62.100 0.124 0.000 1.033 69 T CB 2.252 71.137 68.868 0.029 0.000 1.010 69 T HN 0.181 nan 8.240 nan 0.000 0.469 70 P HA -0.029 nan 4.420 nan 0.000 0.221 70 P C 0.084 177.258 177.300 -0.210 0.000 1.150 70 P CA 0.676 63.431 63.100 -0.575 0.000 0.800 70 P CB 0.688 32.153 31.700 -0.391 0.000 0.787 71 W N 0.828 121.979 121.300 -0.248 0.000 3.132 71 W HA 0.293 4.953 4.660 0.000 0.000 0.337 71 W C 0.359 176.808 176.519 -0.116 0.000 1.082 71 W CA -0.751 56.480 57.345 -0.189 0.000 1.242 71 W CB 2.047 31.416 29.460 -0.152 0.000 1.354 71 W HN -0.376 nan 8.180 nan 0.000 0.461 72 V N 3.454 122.893 119.914 -0.792 0.000 3.041 72 V HA 0.426 4.546 4.120 -0.001 0.000 0.260 72 V C 0.741 176.307 176.094 -0.880 0.000 1.105 72 V CA 1.476 63.364 62.300 -0.687 0.000 1.125 72 V CB -0.931 30.513 31.823 -0.630 0.000 0.730 72 V HN 1.094 nan 8.190 nan 0.000 0.479 73 G N 0.105 107.830 108.800 -1.792 0.000 2.617 73 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.686 73 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.686 73 G C -0.193 174.292 174.900 -0.691 0.000 1.214 73 G CA 0.041 44.556 45.100 -0.976 0.000 0.796 73 G HN 0.235 nan 8.290 nan 0.000 0.654 74 N N -0.378 118.290 118.700 -0.053 0.000 2.205 74 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 74 N C 1.415 176.872 175.510 -0.089 0.000 1.015 74 N CA 1.355 54.435 53.050 0.051 0.000 0.862 74 N CB 0.018 38.615 38.487 0.182 0.000 0.986 74 N HN 0.542 nan 8.380 nan 0.000 0.429 75 D N 0.179 120.507 120.400 -0.120 0.000 2.149 75 D HA -0.018 4.622 4.640 -0.001 0.000 0.201 75 D C 1.647 177.762 176.300 -0.307 0.000 0.972 75 D CA 0.707 54.666 54.000 -0.068 0.000 0.835 75 D CB -0.086 40.765 40.800 0.085 0.000 0.966 75 D HN 0.258 nan 8.370 nan 0.000 0.476 76 A N 0.021 122.386 122.820 -0.758 0.000 2.095 76 A HA 0.025 4.344 4.320 -0.001 0.000 0.212 76 A C 1.078 178.165 177.584 -0.830 0.000 1.162 76 A CA -0.162 51.008 52.037 -1.445 0.000 0.753 76 A CB -0.299 17.633 19.000 -1.780 0.000 0.840 76 A HN 0.104 nan 8.150 nan 0.000 0.468 77 N N 1.868 120.193 118.700 -0.625 0.000 2.357 77 N HA 0.028 4.768 4.740 -0.001 0.000 0.257 77 N C -0.710 174.660 175.510 -0.234 0.000 1.250 77 N CA 0.738 53.513 53.050 -0.459 0.000 0.862 77 N CB -0.068 38.167 38.487 -0.421 0.000 1.066 77 N HN 0.245 nan 8.380 nan 0.000 0.468 78 D N 1.942 122.244 120.400 -0.163 0.000 2.689 78 D HA -0.201 4.439 4.640 -0.001 0.000 0.237 78 D C -0.135 176.160 176.300 -0.009 0.000 1.148 78 D CA 0.819 54.791 54.000 -0.045 0.000 0.656 78 D CB -0.549 40.248 40.800 -0.005 0.000 1.050 78 D HN 0.732 nan 8.370 nan 0.000 0.426 79 K N -0.896 119.487 120.400 -0.028 0.000 2.517 79 K HA 0.173 4.493 4.320 -0.001 0.000 0.210 79 K C 0.855 177.561 176.600 0.176 0.000 1.166 79 K CA -0.375 55.958 56.287 0.076 0.000 1.030 79 K CB 0.822 33.374 32.500 0.086 0.000 0.974 79 K HN 0.157 nan 8.250 nan 0.000 0.585 80 M N 1.525 121.207 119.600 0.137 0.000 2.227 80 M HA 0.003 4.482 4.480 -0.001 0.000 0.349 80 M C -0.043 176.341 176.300 0.141 0.000 1.443 80 M CA 0.984 56.396 55.300 0.187 0.000 1.110 80 M CB 0.715 33.395 32.600 0.133 0.000 1.773 80 M HN -0.047 nan 8.290 nan 0.000 0.463 81 T N 1.609 116.252 114.554 0.149 0.000 2.954 81 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 81 T C -0.234 174.481 174.700 0.025 0.000 0.983 81 T CA 0.379 62.520 62.100 0.069 0.000 0.941 81 T CB 0.290 69.191 68.868 0.056 0.000 1.141 81 T HN 0.810 nan 8.240 nan 0.000 0.500 82 S N 0.098 115.854 115.700 0.094 0.000 2.596 82 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 82 S C -1.567 173.252 174.600 0.366 0.000 1.155 82 S CA -0.769 57.471 58.200 0.066 0.000 0.827 82 S CB 2.373 65.376 63.200 -0.328 0.000 1.130 82 S HN 0.140 nan 8.310 nan 0.000 0.467 83 V N 0.597 120.830 119.914 0.530 0.000 3.098 83 V HA 0.619 4.738 4.120 -0.001 0.000 0.294 83 V C -2.079 174.395 176.094 0.635 0.000 1.351 83 V CA -0.620 62.060 62.300 0.634 0.000 0.999 83 V CB 2.169 34.211 31.823 0.365 0.000 1.104 83 V HN 1.059 nan 8.190 nan 0.000 0.438 84 K N 6.002 126.725 120.400 0.538 0.000 2.270 84 K HA 0.708 5.028 4.320 -0.001 0.000 0.255 84 K C -1.309 175.422 176.600 0.219 0.000 0.936 84 K CA -0.589 55.821 56.287 0.205 0.000 0.809 84 K CB 2.356 34.897 32.500 0.069 0.000 1.131 84 K HN 0.586 nan 8.250 nan 0.000 0.427 85 I N 3.321 123.911 120.570 0.035 0.000 2.436 85 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 85 I C -1.176 174.822 176.117 -0.199 0.000 1.010 85 I CA -0.962 60.418 61.300 0.134 0.000 1.098 85 I CB 1.015 39.204 38.000 0.316 0.000 1.266 85 I HN 0.468 nan 8.210 nan 0.000 0.434 86 Y N 3.068 123.354 120.300 -0.023 0.000 2.485 86 Y HA 0.294 4.843 4.550 -0.001 0.000 0.345 86 Y C 0.936 176.559 175.900 -0.462 0.000 0.998 86 Y CA -0.895 57.091 58.100 -0.191 0.000 1.059 86 Y CB 1.986 40.387 38.460 -0.097 0.000 1.234 86 Y HN 0.387 nan 8.280 nan 0.000 0.461 87 S N 0.887 116.258 115.700 -0.547 0.000 2.743 87 S HA 0.128 4.598 4.470 -0.001 0.000 0.230 87 S C 0.186 174.573 174.600 -0.355 0.000 0.950 87 S CA 0.217 57.796 58.200 -1.035 0.000 0.976 87 S CB -0.646 62.026 63.200 -0.880 0.000 0.779 87 S HN 0.813 nan 8.310 nan 0.000 0.487 88 T N 0.000 114.483 114.554 -0.118 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 88 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 88 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658