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 3l74_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIHFGNLARV RHIITYSLSP FEQRAIPNIF SDALPNVWRR FSSQVFKVAP DATA SEQUENCE PFLGAYLLYS WGTQEFERLK RKNPADYEND Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.615 174.900 -0.476 0.000 0.946 1 G CA 0.000 44.952 45.100 -0.246 0.000 0.502 2 I N 2.543 122.787 120.570 -0.544 0.000 2.312 2 I HA 0.490 4.660 4.170 0.000 0.000 0.290 2 I C 0.609 176.374 176.117 -0.586 0.000 1.008 2 I CA -0.724 60.336 61.300 -0.399 0.000 1.226 2 I CB 1.371 39.265 38.000 -0.176 0.000 1.371 2 I HN 0.201 nan 8.210 nan 0.000 0.468 3 H N 4.818 123.839 119.070 -0.082 0.000 2.926 3 H HA 0.246 4.802 4.556 0.000 0.000 0.249 3 H C 0.200 175.478 175.328 -0.083 0.000 0.963 3 H CA -0.155 55.819 56.048 -0.123 0.000 1.158 3 H CB 0.245 29.877 29.762 -0.217 0.000 1.445 3 H HN 0.378 nan 8.280 nan 0.000 0.452 4 F N 1.917 121.919 119.950 0.087 0.000 2.571 4 F HA 0.191 4.718 4.527 0.000 0.000 0.390 4 F C 1.525 177.340 175.800 0.025 0.000 1.043 4 F CA 1.296 59.324 58.000 0.047 0.000 1.164 4 F CB 0.649 39.665 39.000 0.027 0.000 1.049 4 F HN 0.443 nan 8.300 nan 0.000 0.552 5 G N 2.630 111.580 108.800 0.250 0.000 2.380 5 G HA2 -0.252 3.708 3.960 0.000 0.000 0.197 5 G HA3 -0.252 3.708 3.960 0.000 0.000 0.197 5 G C 0.456 175.409 174.900 0.088 0.000 1.001 5 G CA -0.339 44.840 45.100 0.132 0.000 0.668 5 G HN 0.554 nan 8.290 nan 0.000 0.483 6 N N 0.403 119.156 118.700 0.088 0.000 2.238 6 N HA 0.314 5.054 4.740 0.000 0.000 0.235 6 N C 1.774 177.312 175.510 0.047 0.000 1.209 6 N CA -0.009 53.075 53.050 0.058 0.000 0.879 6 N CB 0.750 39.270 38.487 0.054 0.000 1.136 6 N HN 0.371 nan 8.380 nan 0.000 0.517 7 L N 0.351 121.606 121.223 0.053 0.000 2.007 7 L HA 0.151 4.492 4.340 0.000 0.000 0.205 7 L C 1.043 177.918 176.870 0.009 0.000 1.073 7 L CA 1.037 55.889 54.840 0.020 0.000 0.744 7 L CB -0.086 41.989 42.059 0.026 0.000 0.898 7 L HN 0.073 nan 8.230 nan 0.000 0.435 8 A N -0.766 122.065 122.820 0.019 0.000 2.566 8 A HA 0.665 4.985 4.320 0.000 0.000 0.292 8 A C -0.982 176.603 177.584 0.002 0.000 1.112 8 A CA -0.581 51.460 52.037 0.005 0.000 0.707 8 A CB 1.294 20.296 19.000 0.003 0.000 1.302 8 A HN 0.127 nan 8.150 nan 0.000 0.409 9 R N 0.830 121.325 120.500 -0.010 0.000 2.233 9 R HA 0.574 4.914 4.340 0.000 0.000 0.334 9 R C -1.722 174.557 176.300 -0.036 0.000 1.037 9 R CA 0.066 56.154 56.100 -0.021 0.000 0.920 9 R CB 0.348 30.635 30.300 -0.021 0.000 1.137 9 R HN 0.451 nan 8.270 nan 0.000 0.492 10 V N 5.352 125.240 119.914 -0.045 0.000 2.513 10 V HA 0.606 4.726 4.120 0.000 0.000 0.299 10 V C -0.014 176.008 176.094 -0.120 0.000 1.035 10 V CA -0.762 61.500 62.300 -0.064 0.000 0.889 10 V CB 1.872 33.672 31.823 -0.039 0.000 0.988 10 V HN 0.741 nan 8.190 nan 0.000 0.440 11 R N 2.022 122.414 120.500 -0.181 0.000 2.673 11 R HA 0.547 4.887 4.340 0.000 0.000 0.281 11 R C -0.406 175.675 176.300 -0.367 0.000 0.991 11 R CA -0.979 54.883 56.100 -0.396 0.000 0.896 11 R CB 1.473 31.377 30.300 -0.660 0.000 1.201 11 R HN 1.004 nan 8.270 nan 0.000 0.457 12 H N 0.400 119.464 119.070 -0.010 0.000 2.839 12 H HA -0.159 4.397 4.556 0.000 0.000 0.298 12 H C -0.613 174.706 175.328 -0.015 0.000 1.224 12 H CA 0.373 56.415 56.048 -0.010 0.000 1.144 12 H CB -1.382 28.379 29.762 -0.003 0.000 1.372 12 H HN 0.413 nan 8.280 nan 0.000 0.408 13 I N 1.635 122.228 120.570 0.038 0.000 2.389 13 I HA 0.368 4.538 4.170 0.000 0.000 0.288 13 I C 0.340 176.430 176.117 -0.045 0.000 0.999 13 I CA -0.652 60.652 61.300 0.006 0.000 1.129 13 I CB 1.498 39.492 38.000 -0.009 0.000 1.288 13 I HN 0.108 nan 8.210 nan 0.000 0.444 14 I N 5.124 125.646 120.570 -0.081 0.000 2.460 14 I HA 0.497 4.667 4.170 0.000 0.000 0.298 14 I C 0.105 176.023 176.117 -0.332 0.000 0.989 14 I CA -0.442 60.718 61.300 -0.233 0.000 1.173 14 I CB 2.227 40.068 38.000 -0.265 0.000 1.338 14 I HN 0.556 nan 8.210 nan 0.000 0.456 15 T N 1.423 115.698 114.554 -0.464 0.000 2.903 15 T HA 0.670 5.020 4.350 0.000 0.000 0.299 15 T C -1.245 173.160 174.700 -0.493 0.000 1.093 15 T CA -0.739 61.161 62.100 -0.333 0.000 1.002 15 T CB 1.611 70.407 68.868 -0.119 0.000 1.127 15 T HN 0.343 nan 8.240 nan 0.000 0.488 16 Y N 0.121 120.425 120.300 0.007 0.000 2.406 16 Y HA 0.719 5.269 4.550 0.000 0.000 0.340 16 Y C 0.175 176.078 175.900 0.005 0.000 0.975 16 Y CA -0.857 57.247 58.100 0.006 0.000 1.056 16 Y CB 2.648 41.113 38.460 0.008 0.000 1.210 16 Y HN 0.893 nan 8.280 nan 0.000 0.448 17 S N 2.905 118.694 115.700 0.148 0.000 2.627 17 S HA 0.758 5.228 4.470 0.000 0.000 0.283 17 S C -1.258 173.385 174.600 0.072 0.000 1.127 17 S CA -0.964 57.288 58.200 0.086 0.000 0.863 17 S CB 1.753 64.981 63.200 0.047 0.000 1.121 17 S HN 0.477 nan 8.310 nan 0.000 0.479 18 L N 1.282 122.535 121.223 0.051 0.000 2.341 18 L HA 0.602 4.942 4.340 0.000 0.000 0.267 18 L C 0.561 177.457 176.870 0.043 0.000 1.009 18 L CA -0.857 54.011 54.840 0.048 0.000 0.819 18 L CB 1.958 44.041 42.059 0.040 0.000 1.323 18 L HN 0.750 nan 8.230 nan 0.000 0.425 19 S N 1.485 117.224 115.700 0.065 0.000 2.566 19 S HA 0.107 4.577 4.470 0.000 0.000 0.280 19 S C -1.747 172.877 174.600 0.040 0.000 1.343 19 S CA -0.559 57.696 58.200 0.092 0.000 1.036 19 S CB 0.779 64.085 63.200 0.176 0.000 0.866 19 S HN 0.425 nan 8.310 nan 0.000 0.526 20 P HA 0.074 nan 4.420 nan 0.000 0.226 20 P C 0.356 177.481 177.300 -0.292 0.000 1.153 20 P CA 0.924 63.882 63.100 -0.237 0.000 0.777 20 P CB -0.005 31.441 31.700 -0.424 0.000 0.794 21 F N -0.505 119.448 119.950 0.005 0.000 2.743 21 F HA 0.055 4.582 4.527 0.000 0.000 0.297 21 F C 1.967 177.770 175.800 0.005 0.000 1.131 21 F CA 0.684 58.687 58.000 0.004 0.000 1.426 21 F CB -0.317 38.685 39.000 0.004 0.000 1.116 21 F HN -0.106 nan 8.300 nan 0.000 0.583 22 E N 0.493 120.783 120.200 0.150 0.000 2.474 22 E HA 0.031 4.381 4.350 0.000 0.000 0.194 22 E C 0.492 177.123 176.600 0.051 0.000 1.041 22 E CA 0.214 56.670 56.400 0.093 0.000 0.874 22 E CB 0.045 29.790 29.700 0.076 0.000 0.914 22 E HN 0.555 nan 8.360 nan 0.000 0.498 23 Q N -0.277 119.538 119.800 0.026 0.000 2.552 23 Q HA 0.586 4.926 4.340 0.000 0.000 0.289 23 Q C -0.505 175.488 176.000 -0.012 0.000 1.097 23 Q CA -0.973 54.833 55.803 0.004 0.000 0.812 23 Q CB 1.481 30.216 28.738 -0.005 0.000 1.460 23 Q HN -0.215 nan 8.270 nan 0.000 0.452 24 R N -0.119 120.374 120.500 -0.011 0.000 2.390 24 R HA 0.389 4.730 4.340 0.000 0.000 0.291 24 R C 0.653 176.933 176.300 -0.034 0.000 1.070 24 R CA 0.417 56.507 56.100 -0.017 0.000 1.014 24 R CB 0.958 31.253 30.300 -0.008 0.000 1.007 24 R HN 0.841 nan 8.270 nan 0.000 0.466 25 A N 3.963 126.758 122.820 -0.042 0.000 1.898 25 A HA -0.020 4.300 4.320 0.000 0.000 0.216 25 A C 0.992 178.550 177.584 -0.044 0.000 1.181 25 A CA 1.050 53.056 52.037 -0.052 0.000 0.620 25 A CB -0.069 18.898 19.000 -0.056 0.000 0.819 25 A HN 0.653 nan 8.150 nan 0.000 0.442 26 I N 1.205 121.751 120.570 -0.040 0.000 2.782 26 I HA 0.235 4.405 4.170 0.000 0.000 0.279 26 I C -2.615 173.475 176.117 -0.046 0.000 1.247 26 I CA -1.530 59.742 61.300 -0.046 0.000 1.062 26 I CB 1.516 39.483 38.000 -0.054 0.000 1.421 26 I HN 0.145 nan 8.210 nan 0.000 0.558 27 P HA 0.304 nan 4.420 nan 0.000 0.282 27 P C -0.345 176.938 177.300 -0.029 0.000 1.259 27 P CA -0.185 62.901 63.100 -0.024 0.000 0.826 27 P CB 0.806 32.499 31.700 -0.013 0.000 1.064 28 N N 0.684 119.377 118.700 -0.012 0.000 2.727 28 N HA -0.174 4.566 4.740 0.000 0.000 0.249 28 N C 1.254 176.735 175.510 -0.048 0.000 1.048 28 N CA 0.460 53.510 53.050 -0.001 0.000 0.714 28 N CB -1.754 36.739 38.487 0.010 0.000 0.959 28 N HN 0.506 nan 8.380 nan 0.000 0.544 29 I N -0.639 119.849 120.570 -0.137 0.000 2.151 29 I HA -0.307 3.863 4.170 0.000 0.000 0.243 29 I C 1.903 177.794 176.117 -0.377 0.000 1.080 29 I CA 1.948 63.054 61.300 -0.322 0.000 1.339 29 I CB -0.256 37.413 38.000 -0.551 0.000 1.039 29 I HN 0.130 nan 8.210 nan 0.000 0.409 30 F N 0.270 120.222 119.950 0.003 0.000 2.270 30 F HA -0.109 4.418 4.527 0.000 0.000 0.295 30 F C 2.807 178.610 175.800 0.006 0.000 1.087 30 F CA 1.015 59.016 58.000 0.001 0.000 1.365 30 F CB -0.403 38.594 39.000 -0.006 0.000 1.056 30 F HN 0.063 nan 8.300 nan 0.000 0.506 31 S N -1.603 114.195 115.700 0.162 0.000 2.470 31 S HA -0.060 4.410 4.470 0.000 0.000 0.225 31 S C 1.157 175.796 174.600 0.067 0.000 1.006 31 S CA 1.314 59.575 58.200 0.103 0.000 0.934 31 S CB -0.027 63.220 63.200 0.079 0.000 0.778 31 S HN 0.357 nan 8.310 nan 0.000 0.517 32 D N 0.516 120.941 120.400 0.042 0.000 2.954 32 D HA 0.464 5.104 4.640 0.000 0.000 0.266 32 D C 1.985 178.296 176.300 0.018 0.000 1.277 32 D CA 0.687 54.704 54.000 0.029 0.000 1.130 32 D CB -0.317 40.494 40.800 0.017 0.000 1.440 32 D HN 0.239 nan 8.370 nan 0.000 0.427 33 A N 1.338 124.147 122.820 -0.019 0.000 1.837 33 A HA -0.155 4.165 4.320 0.000 0.000 0.216 33 A C 2.265 179.847 177.584 -0.003 0.000 1.210 33 A CA 1.847 53.865 52.037 -0.031 0.000 0.632 33 A CB -1.305 17.643 19.000 -0.087 0.000 0.843 33 A HN 0.321 nan 8.150 nan 0.000 0.448 34 L N -0.401 120.809 121.223 -0.021 0.000 2.013 34 L HA -0.173 4.167 4.340 0.000 0.000 0.212 34 L C -0.303 176.636 176.870 0.116 0.000 1.073 34 L CA 1.871 56.732 54.840 0.036 0.000 0.753 34 L CB -1.775 40.301 42.059 0.027 0.000 0.890 34 L HN 0.256 nan 8.230 nan 0.000 0.432 35 P HA -0.163 nan 4.420 nan 0.000 0.216 35 P C 1.199 178.611 177.300 0.185 0.000 1.153 35 P CA 1.416 64.610 63.100 0.158 0.000 0.858 35 P CB -0.076 31.691 31.700 0.112 0.000 0.789 36 N N -0.925 117.844 118.700 0.116 0.000 2.216 36 N HA -0.074 4.666 4.740 0.000 0.000 0.183 36 N C 1.646 177.212 175.510 0.093 0.000 1.017 36 N CA 0.961 54.065 53.050 0.090 0.000 0.861 36 N CB -0.455 38.062 38.487 0.051 0.000 0.986 36 N HN -0.002 nan 8.380 nan 0.000 0.428 37 V N 0.964 120.941 119.914 0.105 0.000 2.343 37 V HA -0.208 3.912 4.120 0.000 0.000 0.247 37 V C 2.119 178.310 176.094 0.161 0.000 1.051 37 V CA 1.318 63.680 62.300 0.103 0.000 1.036 37 V CB -0.584 31.290 31.823 0.085 0.000 0.654 37 V HN 0.521 nan 8.190 nan 0.000 0.451 38 W N 1.303 122.635 121.300 0.053 0.000 2.355 38 W HA -0.210 4.450 4.660 0.000 0.000 0.309 38 W C 2.699 179.297 176.519 0.131 0.000 1.206 38 W CA 2.055 59.454 57.345 0.090 0.000 1.284 38 W CB -0.250 29.243 29.460 0.055 0.000 1.145 38 W HN 0.161 nan 8.180 nan 0.000 0.502 39 R N 0.518 121.035 120.500 0.030 0.000 2.094 39 R HA -0.220 4.120 4.340 0.000 0.000 0.239 39 R C 2.529 178.748 176.300 -0.135 0.000 1.137 39 R CA 2.194 58.255 56.100 -0.064 0.000 0.943 39 R CB -0.496 29.825 30.300 0.034 0.000 0.850 39 R HN 0.145 nan 8.270 nan 0.000 0.433 40 R N -0.563 119.901 120.500 -0.060 0.000 2.083 40 R HA -0.187 4.153 4.340 0.000 0.000 0.237 40 R C 2.300 178.527 176.300 -0.121 0.000 1.137 40 R CA 1.756 57.817 56.100 -0.066 0.000 0.951 40 R CB -0.687 29.607 30.300 -0.011 0.000 0.851 40 R HN 0.272 nan 8.270 nan 0.000 0.434 41 F N 2.002 121.791 119.950 -0.268 0.000 2.069 41 F HA -0.250 4.277 4.527 0.000 0.000 0.298 41 F C 2.329 177.844 175.800 -0.474 0.000 1.113 41 F CA 1.862 59.658 58.000 -0.340 0.000 1.214 41 F CB -0.419 38.355 39.000 -0.377 0.000 0.978 41 F HN -0.121 nan 8.300 nan 0.000 0.474 42 S N 0.051 115.348 115.700 -0.672 0.000 2.365 42 S HA -0.251 4.219 4.470 0.000 0.000 0.225 42 S C 2.100 176.398 174.600 -0.502 0.000 1.039 42 S CA 1.683 59.447 58.200 -0.728 0.000 1.033 42 S CB -1.034 61.760 63.200 -0.676 0.000 0.887 42 S HN 0.625 nan 8.310 nan 0.000 0.447 43 S N 0.323 115.823 115.700 -0.334 0.000 2.595 43 S HA 0.050 4.520 4.470 0.000 0.000 0.235 43 S C 1.381 175.847 174.600 -0.224 0.000 0.974 43 S CA 0.461 58.537 58.200 -0.207 0.000 0.942 43 S CB -0.084 63.038 63.200 -0.130 0.000 0.766 43 S HN 0.334 nan 8.310 nan 0.000 0.536 44 Q N -0.133 119.453 119.800 -0.356 0.000 2.254 44 Q HA 0.272 4.612 4.340 0.000 0.000 0.259 44 Q C 2.087 177.836 176.000 -0.418 0.000 0.815 44 Q CA 0.496 56.113 55.803 -0.310 0.000 0.961 44 Q CB 0.162 28.757 28.738 -0.238 0.000 1.140 44 Q HN 0.493 nan 8.270 nan 0.000 0.502 45 V N 0.723 120.191 119.914 -0.744 0.000 2.324 45 V HA -0.232 3.888 4.120 0.000 0.000 0.250 45 V C 1.692 177.449 176.094 -0.563 0.000 1.060 45 V CA 1.799 63.598 62.300 -0.836 0.000 1.042 45 V CB -0.766 30.272 31.823 -1.307 0.000 0.650 45 V HN 0.156 nan 8.190 nan 0.000 0.450 46 F N 0.024 119.848 119.950 -0.209 0.000 2.811 46 F HA 0.147 4.674 4.527 0.000 0.000 0.301 46 F C 1.998 177.728 175.800 -0.117 0.000 1.151 46 F CA 0.406 58.328 58.000 -0.129 0.000 1.412 46 F CB -0.640 38.299 39.000 -0.103 0.000 1.113 46 F HN 0.114 nan 8.300 nan 0.000 0.579 47 K N -0.702 119.676 120.400 -0.037 0.000 2.240 47 K HA 0.086 4.406 4.320 0.000 0.000 0.202 47 K C 1.929 178.472 176.600 -0.094 0.000 1.053 47 K CA 0.499 56.755 56.287 -0.053 0.000 0.973 47 K CB 0.050 32.506 32.500 -0.074 0.000 0.924 47 K HN -0.012 nan 8.250 nan 0.000 0.477 48 V N 1.248 121.092 119.914 -0.117 0.000 2.284 48 V HA -0.123 3.997 4.120 0.000 0.000 0.236 48 V C 2.150 178.189 176.094 -0.093 0.000 1.044 48 V CA 1.866 64.097 62.300 -0.115 0.000 1.019 48 V CB -0.681 31.127 31.823 -0.026 0.000 0.657 48 V HN 0.351 nan 8.190 nan 0.000 0.465 49 A N 0.909 123.727 122.820 -0.003 0.000 1.906 49 A HA -0.294 4.026 4.320 0.000 0.000 0.222 49 A C 0.509 178.138 177.584 0.075 0.000 1.282 49 A CA 3.040 55.126 52.037 0.082 0.000 0.675 49 A CB -2.413 16.594 19.000 0.013 0.000 0.838 49 A HN 0.542 nan 8.150 nan 0.000 0.469 50 P HA -0.204 nan 4.420 nan 0.000 0.214 50 P C -1.224 176.074 177.300 -0.003 0.000 1.172 50 P CA 2.870 65.993 63.100 0.039 0.000 0.925 50 P CB -0.988 30.730 31.700 0.029 0.000 0.793 51 P HA -0.184 nan 4.420 nan 0.000 0.216 51 P C 1.469 178.733 177.300 -0.059 0.000 1.150 51 P CA 1.654 64.663 63.100 -0.151 0.000 0.837 51 P CB -0.607 30.914 31.700 -0.298 0.000 0.786 52 F N -0.611 119.363 119.950 0.042 0.000 2.186 52 F HA -0.123 4.404 4.527 0.000 0.000 0.299 52 F C 2.535 178.394 175.800 0.099 0.000 1.090 52 F CA 0.069 58.102 58.000 0.054 0.000 1.307 52 F CB -0.778 38.236 39.000 0.024 0.000 1.019 52 F HN -0.148 nan 8.300 nan 0.000 0.489 53 L N 0.668 122.050 121.223 0.265 0.000 2.017 53 L HA -0.077 4.263 4.340 0.000 0.000 0.208 53 L C 2.420 179.440 176.870 0.250 0.000 1.073 53 L CA 2.272 57.254 54.840 0.237 0.000 0.745 53 L CB -1.322 40.840 42.059 0.171 0.000 0.894 53 L HN 0.067 nan 8.230 nan 0.000 0.432 54 G N -1.046 107.855 108.800 0.169 0.000 2.440 54 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 54 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 54 G C 1.607 176.605 174.900 0.164 0.000 1.154 54 G CA 0.861 46.039 45.100 0.131 0.000 0.767 54 G HN 0.677 nan 8.290 nan 0.000 0.552 55 A N 0.017 122.958 122.820 0.203 0.000 1.902 55 A HA -0.074 4.246 4.320 0.000 0.000 0.217 55 A C 2.218 179.968 177.584 0.276 0.000 1.181 55 A CA 1.779 53.948 52.037 0.221 0.000 0.623 55 A CB -0.722 18.435 19.000 0.261 0.000 0.818 55 A HN 0.471 nan 8.150 nan 0.000 0.443 56 Y N 0.678 121.087 120.300 0.181 0.000 2.165 56 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 56 Y C 1.957 178.004 175.900 0.246 0.000 1.155 56 Y CA 1.793 60.015 58.100 0.205 0.000 1.164 56 Y CB -0.389 38.165 38.460 0.157 0.000 0.978 56 Y HN 0.239 nan 8.280 nan 0.000 0.513 57 L N -0.930 120.366 121.223 0.122 0.000 1.976 57 L HA -0.238 4.102 4.340 0.000 0.000 0.209 57 L C 2.459 179.358 176.870 0.049 0.000 1.071 57 L CA 1.394 56.246 54.840 0.021 0.000 0.746 57 L CB -1.061 41.053 42.059 0.091 0.000 0.890 57 L HN 0.292 nan 8.230 nan 0.000 0.432 58 L N -0.763 120.523 121.223 0.105 0.000 2.089 58 L HA -0.302 4.038 4.340 0.000 0.000 0.213 58 L C 2.476 179.464 176.870 0.196 0.000 1.079 58 L CA 1.861 56.790 54.840 0.149 0.000 0.758 58 L CB -0.746 41.387 42.059 0.124 0.000 0.891 58 L HN 0.245 nan 8.230 nan 0.000 0.433 59 Y N -0.540 119.778 120.300 0.030 0.000 2.133 59 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 59 Y C 2.659 178.527 175.900 -0.054 0.000 1.134 59 Y CA 1.847 59.944 58.100 -0.007 0.000 1.133 59 Y CB -0.741 37.702 38.460 -0.028 0.000 0.987 59 Y HN 0.209 nan 8.280 nan 0.000 0.502 60 S N 0.190 115.685 115.700 -0.341 0.000 2.359 60 S HA -0.284 4.186 4.470 0.000 0.000 0.223 60 S C 1.591 176.065 174.600 -0.210 0.000 1.039 60 S CA 1.683 59.652 58.200 -0.385 0.000 1.042 60 S CB -1.032 61.971 63.200 -0.328 0.000 0.915 60 S HN 0.759 nan 8.310 nan 0.000 0.439 61 W N 2.041 123.217 121.300 -0.207 0.000 2.322 61 W HA -0.126 4.534 4.660 0.000 0.000 0.326 61 W C 2.450 178.894 176.519 -0.124 0.000 1.224 61 W CA 1.736 59.005 57.345 -0.126 0.000 1.257 61 W CB -1.277 28.138 29.460 -0.075 0.000 1.174 61 W HN 0.279 nan 8.180 nan 0.000 0.460 62 G N -0.542 108.279 108.800 0.035 0.000 2.507 62 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 62 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 62 G C 1.342 176.040 174.900 -0.336 0.000 1.119 62 G CA 1.888 46.850 45.100 -0.230 0.000 0.751 62 G HN 0.388 nan 8.290 nan 0.000 0.574 63 T N 0.567 114.904 114.554 -0.362 0.000 2.732 63 T HA -0.083 4.267 4.350 0.000 0.000 0.261 63 T C 2.456 177.022 174.700 -0.224 0.000 1.040 63 T CA 1.443 63.355 62.100 -0.314 0.000 1.145 63 T CB -0.261 68.292 68.868 -0.525 0.000 0.866 63 T HN 0.381 nan 8.240 nan 0.000 0.427 64 Q N 0.465 120.089 119.800 -0.294 0.000 2.096 64 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 64 Q C 2.407 178.219 176.000 -0.313 0.000 0.982 64 Q CA 1.454 57.106 55.803 -0.252 0.000 0.850 64 Q CB -0.176 28.428 28.738 -0.224 0.000 0.901 64 Q HN 0.395 nan 8.270 nan 0.000 0.422 65 E N 0.506 120.379 120.200 -0.546 0.000 2.110 65 E HA -0.186 4.164 4.350 0.000 0.000 0.193 65 E C 1.458 177.892 176.600 -0.276 0.000 0.988 65 E CA 0.906 56.961 56.400 -0.575 0.000 0.804 65 E CB -0.271 28.738 29.700 -1.153 0.000 0.745 65 E HN 0.319 nan 8.360 nan 0.000 0.458 66 F N 1.499 121.236 119.950 -0.355 0.000 2.102 66 F HA -0.137 4.390 4.527 0.000 0.000 0.298 66 F C 1.951 177.653 175.800 -0.162 0.000 1.105 66 F CA 1.668 59.536 58.000 -0.219 0.000 1.239 66 F CB -0.151 38.740 39.000 -0.181 0.000 0.991 66 F HN 0.020 nan 8.300 nan 0.000 0.474 67 E N 0.156 120.227 120.200 -0.216 0.000 2.150 67 E HA -0.201 4.149 4.350 0.000 0.000 0.193 67 E C 2.402 178.861 176.600 -0.236 0.000 0.985 67 E CA 0.767 57.002 56.400 -0.276 0.000 0.814 67 E CB -0.497 29.120 29.700 -0.139 0.000 0.752 67 E HN 0.452 nan 8.360 nan 0.000 0.466 68 R N 0.737 121.119 120.500 -0.196 0.000 2.081 68 R HA -0.043 4.297 4.340 0.000 0.000 0.235 68 R C 2.271 178.479 176.300 -0.154 0.000 1.131 68 R CA 0.762 56.769 56.100 -0.155 0.000 0.960 68 R CB -0.157 30.053 30.300 -0.149 0.000 0.856 68 R HN 0.129 nan 8.270 nan 0.000 0.436 69 L N 0.458 121.570 121.223 -0.184 0.000 2.622 69 L HA -0.053 4.287 4.340 0.000 0.000 0.233 69 L C 1.840 178.597 176.870 -0.188 0.000 1.156 69 L CA 0.844 55.589 54.840 -0.159 0.000 0.866 69 L CB -0.058 41.921 42.059 -0.134 0.000 0.980 69 L HN 0.134 nan 8.230 nan 0.000 0.448 70 K N -0.787 119.469 120.400 -0.240 0.000 2.323 70 K HA 0.094 4.414 4.320 0.000 0.000 0.197 70 K C 0.800 177.320 176.600 -0.132 0.000 1.043 70 K CA -0.213 55.939 56.287 -0.225 0.000 0.997 70 K CB 0.401 32.718 32.500 -0.305 0.000 0.807 70 K HN 0.115 nan 8.250 nan 0.000 0.497 71 R N 1.973 122.404 120.500 -0.114 0.000 2.827 71 R HA 0.084 4.424 4.340 0.000 0.000 0.269 71 R C 0.227 176.504 176.300 -0.038 0.000 1.048 71 R CA 0.281 56.340 56.100 -0.068 0.000 1.173 71 R CB 0.287 30.548 30.300 -0.065 0.000 1.070 71 R HN -0.092 nan 8.270 nan 0.000 0.498 72 K N 1.629 122.028 120.400 -0.002 0.000 2.144 72 K HA 0.134 4.454 4.320 0.000 0.000 0.270 72 K C 0.144 176.752 176.600 0.013 0.000 1.005 72 K CA -0.690 55.623 56.287 0.043 0.000 0.932 72 K CB 0.542 33.117 32.500 0.125 0.000 1.021 72 K HN 0.353 nan 8.250 nan 0.000 0.462 73 N N 3.717 122.399 118.700 -0.030 0.000 2.589 73 N HA 0.153 4.893 4.740 0.000 0.000 0.232 73 N C -1.703 173.739 175.510 -0.113 0.000 1.015 73 N CA -2.091 50.913 53.050 -0.077 0.000 0.931 73 N CB 0.871 39.290 38.487 -0.113 0.000 1.150 73 N HN 0.185 nan 8.380 nan 0.000 0.512 74 P HA -0.217 nan 4.420 nan 0.000 0.218 74 P C 0.507 177.776 177.300 -0.051 0.000 1.146 74 P CA 1.003 64.119 63.100 0.026 0.000 0.820 74 P CB 0.145 31.868 31.700 0.038 0.000 0.778 75 A N -0.564 122.198 122.820 -0.096 0.000 2.258 75 A HA -0.051 4.269 4.320 0.000 0.000 0.206 75 A C 1.512 178.983 177.584 -0.189 0.000 1.222 75 A CA 0.762 52.737 52.037 -0.103 0.000 0.822 75 A CB -0.775 18.181 19.000 -0.074 0.000 0.804 75 A HN 0.072 nan 8.150 nan 0.000 0.483 76 D N -1.943 118.222 120.400 -0.392 0.000 2.379 76 D HA 0.112 4.752 4.640 0.000 0.000 0.208 76 D C 0.043 175.984 176.300 -0.599 0.000 1.065 76 D CA 0.669 54.324 54.000 -0.575 0.000 0.848 76 D CB 0.191 40.470 40.800 -0.869 0.000 0.949 76 D HN 0.715 nan 8.370 nan 0.000 0.509 77 Y N 0.132 120.427 120.300 -0.010 0.000 2.626 77 Y HA 0.254 4.804 4.550 0.000 0.000 0.248 77 Y C 1.752 177.648 175.900 -0.007 0.000 1.147 77 Y CA -0.380 57.714 58.100 -0.009 0.000 1.219 77 Y CB 0.520 38.974 38.460 -0.010 0.000 1.279 77 Y HN -0.201 nan 8.280 nan 0.000 0.541 78 E N 1.777 122.023 120.200 0.076 0.000 2.086 78 E HA -0.216 4.134 4.350 0.000 0.000 0.200 78 E C 0.110 176.738 176.600 0.046 0.000 1.012 78 E CA 1.492 57.923 56.400 0.051 0.000 0.812 78 E CB -0.250 29.459 29.700 0.014 0.000 0.743 78 E HN 0.566 nan 8.360 nan 0.000 0.453 79 N N 0.855 119.578 118.700 0.038 0.000 3.170 79 N HA 0.049 4.789 4.740 0.000 0.000 0.305 79 N C -0.575 174.960 175.510 0.043 0.000 1.499 79 N CA -0.312 52.756 53.050 0.031 0.000 1.110 79 N CB 0.747 39.244 38.487 0.017 0.000 1.390 79 N HN 0.022 nan 8.380 nan 0.000 0.508 80 D N 0.524 120.961 120.400 0.061 0.000 2.323 80 D HA 0.036 4.676 4.640 0.000 0.000 0.218 80 D C 0.295 176.617 176.300 0.038 0.000 0.973 80 D CA 0.803 54.843 54.000 0.066 0.000 0.890 80 D CB 0.389 41.256 40.800 0.111 0.000 1.011 80 D HN 0.129 nan 8.370 nan 0.000 0.499 81 Q N 0.000 119.816 119.800 0.027 0.000 0.000 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 81 Q CA 0.000 55.812 55.803 0.015 0.000 0.000 81 Q CB 0.000 28.746 28.738 0.013 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000