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 2fu5_1_A DATA FIRST_RESID 7 DATA SEQUENCE QGHMVSAEGR NRKAVLCQRC GSRVLQPGTA LFSRRQLFLP SMRKXXXXXX DATA SEQUENCE XXXXDGDLLQ EHWLVEDMFI FENVGFTKDV GNIKFLVCAD CEIGPIGWHC DATA SEQUENCE LDDKNSFYVA LERVSHE 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.936 176.000 -0.107 0.000 1.003 7 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 7 Q CB 0.000 28.648 28.738 -0.150 0.000 1.108 8 G N 0.804 109.555 108.800 -0.082 0.000 2.952 8 G HA2 -0.257 3.704 3.960 0.001 0.000 0.226 8 G HA3 -0.257 3.704 3.960 0.001 0.000 0.226 8 G C -0.027 174.850 174.900 -0.039 0.000 1.462 8 G CA 0.460 45.529 45.100 -0.051 0.000 1.157 8 G HN 1.185 nan 8.290 nan 0.000 0.544 9 H N -0.331 118.722 119.070 -0.029 0.000 2.533 9 H HA 0.781 5.338 4.556 0.001 0.000 0.281 9 H C 1.594 176.916 175.328 -0.010 0.000 1.238 9 H CA 0.763 56.801 56.048 -0.016 0.000 1.024 9 H CB -0.036 29.721 29.762 -0.008 0.000 1.604 9 H HN 0.416 nan 8.280 nan 0.000 0.531 10 M N -0.101 119.488 119.600 -0.018 0.000 2.800 10 M HA 0.199 4.680 4.480 0.001 0.000 0.257 10 M C -0.139 176.229 176.300 0.114 0.000 1.309 10 M CA 0.881 56.191 55.300 0.018 0.000 1.202 10 M CB 0.983 33.551 32.600 -0.054 0.000 1.273 10 M HN 0.339 nan 8.290 nan 0.000 0.528 11 V N 1.443 121.384 119.914 0.044 0.000 2.487 11 V HA 0.319 4.440 4.120 0.001 0.000 0.298 11 V C 0.419 176.540 176.094 0.045 0.000 1.028 11 V CA -1.075 61.281 62.300 0.093 0.000 0.860 11 V CB 1.414 33.218 31.823 -0.031 0.000 0.991 11 V HN 0.431 nan 8.190 nan 0.000 0.427 12 S N 4.199 119.936 115.700 0.062 0.000 2.606 12 S HA 0.437 4.908 4.470 0.001 0.000 0.257 12 S C 1.526 176.148 174.600 0.037 0.000 1.327 12 S CA 0.228 58.449 58.200 0.035 0.000 0.984 12 S CB 1.187 64.405 63.200 0.030 0.000 0.941 12 S HN 1.201 nan 8.310 nan 0.000 0.576 13 A N 0.364 123.199 122.820 0.025 0.000 2.019 13 A HA -0.035 4.286 4.320 0.001 0.000 0.219 13 A C 1.761 179.368 177.584 0.038 0.000 1.164 13 A CA 1.578 53.630 52.037 0.025 0.000 0.644 13 A CB -1.009 18.001 19.000 0.017 0.000 0.805 13 A HN 0.897 nan 8.150 nan 0.000 0.449 14 E N -1.080 119.146 120.200 0.043 0.000 2.502 14 E HA 0.331 4.681 4.350 0.001 0.000 0.194 14 E C 1.149 177.799 176.600 0.083 0.000 1.062 14 E CA 0.596 57.027 56.400 0.053 0.000 0.867 14 E CB -0.286 29.439 29.700 0.041 0.000 0.888 14 E HN 0.723 nan 8.360 nan 0.000 0.510 15 G N 1.022 109.883 108.800 0.103 0.000 2.143 15 G HA2 -0.321 3.640 3.960 0.001 0.000 0.249 15 G HA3 -0.321 3.640 3.960 0.001 0.000 0.249 15 G C 0.115 175.163 174.900 0.245 0.000 0.981 15 G CA -0.072 45.130 45.100 0.172 0.000 0.665 15 G HN 0.154 nan 8.290 nan 0.000 0.528 16 R N 0.456 121.057 120.500 0.168 0.000 2.549 16 R HA 0.327 4.668 4.340 0.001 0.000 0.267 16 R C 0.446 176.798 176.300 0.088 0.000 1.045 16 R CA -0.392 55.788 56.100 0.132 0.000 1.115 16 R CB 0.463 30.782 30.300 0.031 0.000 1.121 16 R HN 0.481 nan 8.270 nan 0.000 0.543 17 N N 2.044 120.621 118.700 -0.205 0.000 2.431 17 N HA -0.032 4.709 4.740 0.001 0.000 0.265 17 N C 0.381 175.742 175.510 -0.250 0.000 1.184 17 N CA 0.121 52.828 53.050 -0.572 0.000 0.943 17 N CB 1.275 38.853 38.487 -1.515 0.000 1.080 17 N HN 0.548 nan 8.380 nan 0.000 0.477 18 R N 1.980 122.418 120.500 -0.103 0.000 2.153 18 R HA 0.039 4.380 4.340 0.001 0.000 0.218 18 R C 0.063 176.327 176.300 -0.059 0.000 1.072 18 R CA 0.924 56.991 56.100 -0.055 0.000 0.990 18 R CB 0.315 30.608 30.300 -0.011 0.000 0.889 18 R HN 0.561 nan 8.270 nan 0.000 0.452 19 K N -0.081 120.285 120.400 -0.057 0.000 2.156 19 K HA 0.399 4.720 4.320 0.001 0.000 0.250 19 K C -0.849 175.723 176.600 -0.047 0.000 0.955 19 K CA -0.653 55.632 56.287 -0.004 0.000 0.855 19 K CB 1.841 34.398 32.500 0.094 0.000 1.101 19 K HN 0.068 nan 8.250 nan 0.000 0.434 20 A N 1.361 124.164 122.820 -0.030 0.000 2.466 20 A HA 0.210 4.531 4.320 0.001 0.000 0.238 20 A C -0.212 177.344 177.584 -0.047 0.000 1.074 20 A CA -0.233 51.771 52.037 -0.054 0.000 0.774 20 A CB 0.227 19.208 19.000 -0.032 0.000 1.015 20 A HN 0.392 nan 8.150 nan 0.000 0.498 21 V N 3.049 122.906 119.914 -0.096 0.000 2.398 21 V HA 0.460 4.581 4.120 0.001 0.000 0.286 21 V C -0.484 175.564 176.094 -0.076 0.000 1.026 21 V CA -0.407 61.812 62.300 -0.135 0.000 0.868 21 V CB 1.004 32.766 31.823 -0.100 0.000 0.982 21 V HN 0.703 nan 8.190 nan 0.000 0.443 22 L N 3.650 124.815 121.223 -0.096 0.000 2.341 22 L HA 0.541 4.882 4.340 0.001 0.000 0.267 22 L C 0.046 176.895 176.870 -0.034 0.000 1.009 22 L CA -0.215 54.599 54.840 -0.043 0.000 0.819 22 L CB 1.557 43.597 42.059 -0.032 0.000 1.323 22 L HN 0.812 nan 8.230 nan 0.000 0.425 23 C N 1.615 120.908 119.300 -0.011 0.000 2.590 23 C HA 0.004 4.465 4.460 0.001 0.000 0.411 23 C C 1.823 176.809 174.990 -0.007 0.000 1.420 23 C CA -0.068 58.946 59.018 -0.007 0.000 1.643 23 C CB -0.383 27.354 27.740 -0.004 0.000 2.528 23 C HN 0.907 nan 8.230 nan 0.000 0.606 24 Q N 2.928 122.726 119.800 -0.003 0.000 2.167 24 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 24 Q C 2.053 178.056 176.000 0.004 0.000 0.970 24 Q CA 1.305 57.111 55.803 0.004 0.000 0.855 24 Q CB 0.038 28.782 28.738 0.010 0.000 0.911 24 Q HN 0.698 nan 8.270 nan 0.000 0.438 25 R N -0.187 120.313 120.500 0.001 0.000 2.112 25 R HA 0.010 4.351 4.340 0.001 0.000 0.216 25 R C 2.140 178.441 176.300 0.001 0.000 1.080 25 R CA 1.282 57.382 56.100 0.001 0.000 0.996 25 R CB -0.141 30.158 30.300 -0.002 0.000 0.902 25 R HN 0.438 nan 8.270 nan 0.000 0.449 26 C N -3.018 116.283 119.300 0.000 0.000 3.724 26 C HA 0.516 4.976 4.460 0.001 0.000 0.327 26 C C 1.388 176.379 174.990 0.002 0.000 1.490 26 C CA 0.199 59.218 59.018 0.001 0.000 1.825 26 C CB 0.376 28.116 27.740 0.000 0.000 2.613 26 C HN 0.583 nan 8.230 nan 0.000 0.692 27 G N 1.867 110.667 108.800 0.001 0.000 2.162 27 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 27 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 27 G C 0.204 175.104 174.900 0.001 0.000 0.976 27 G CA 0.762 45.862 45.100 0.000 0.000 0.655 27 G HN 1.375 nan 8.290 nan 0.000 0.533 28 S N -0.402 115.299 115.700 0.001 0.000 2.558 28 S HA 0.262 4.733 4.470 0.001 0.000 0.293 28 S C 0.901 175.505 174.600 0.006 0.000 1.292 28 S CA 0.323 58.526 58.200 0.004 0.000 1.063 28 S CB 0.403 63.605 63.200 0.004 0.000 0.831 28 S HN 0.665 nan 8.310 nan 0.000 0.499 29 R N 4.196 124.702 120.500 0.010 0.000 2.242 29 R HA 0.317 4.657 4.340 0.001 0.000 0.334 29 R C 0.705 177.024 176.300 0.033 0.000 1.071 29 R CA -0.393 55.713 56.100 0.011 0.000 0.922 29 R CB 0.214 30.518 30.300 0.006 0.000 1.023 29 R HN 0.654 nan 8.270 nan 0.000 0.458 30 V N 5.383 125.323 119.914 0.044 0.000 2.500 30 V HA 0.073 4.194 4.120 0.001 0.000 0.243 30 V C 0.652 176.835 176.094 0.148 0.000 1.039 30 V CA 0.814 63.184 62.300 0.117 0.000 1.053 30 V CB -0.155 31.745 31.823 0.130 0.000 0.695 30 V HN 0.605 nan 8.190 nan 0.000 0.463 31 L N 0.397 121.641 121.223 0.035 0.000 2.455 31 L HA 0.451 4.791 4.340 0.001 0.000 0.264 31 L C -0.635 176.183 176.870 -0.087 0.000 0.968 31 L CA -0.567 54.239 54.840 -0.056 0.000 0.827 31 L CB 2.292 44.261 42.059 -0.150 0.000 1.317 31 L HN 0.076 nan 8.230 nan 0.000 0.407 32 Q N 2.012 121.758 119.800 -0.090 0.000 2.417 32 Q HA 0.272 4.613 4.340 0.001 0.000 0.241 32 Q C -2.275 173.647 176.000 -0.131 0.000 1.008 32 Q CA -1.625 54.125 55.803 -0.088 0.000 0.901 32 Q CB 0.362 29.061 28.738 -0.065 0.000 1.259 32 Q HN 0.242 nan 8.270 nan 0.000 0.489 33 P HA -0.016 nan 4.420 nan 0.000 0.267 33 P C 0.317 177.540 177.300 -0.128 0.000 1.200 33 P CA 0.852 63.873 63.100 -0.132 0.000 0.772 33 P CB 0.286 31.936 31.700 -0.084 0.000 0.855 34 G N 1.523 110.234 108.800 -0.149 0.000 2.160 34 G HA2 -0.259 3.702 3.960 0.001 0.000 0.251 34 G HA3 -0.259 3.702 3.960 0.001 0.000 0.251 34 G C 0.593 175.428 174.900 -0.109 0.000 1.008 34 G CA 0.647 45.683 45.100 -0.107 0.000 0.724 34 G HN 0.668 nan 8.290 nan 0.000 0.514 35 T N -3.831 110.626 114.554 -0.160 0.000 3.044 35 T HA 0.737 5.087 4.350 0.001 0.000 0.260 35 T C 0.740 175.350 174.700 -0.151 0.000 1.019 35 T CA 1.136 63.144 62.100 -0.153 0.000 0.921 35 T CB 0.971 69.725 68.868 -0.190 0.000 1.053 35 T HN 1.782 nan 8.240 nan 0.000 0.533 36 A N 0.738 123.482 122.820 -0.126 0.000 2.594 36 A HA 0.795 5.115 4.320 0.001 0.000 0.291 36 A C -1.610 176.059 177.584 0.141 0.000 1.105 36 A CA -0.952 51.076 52.037 -0.015 0.000 0.694 36 A CB 1.211 20.202 19.000 -0.014 0.000 1.291 36 A HN 0.333 nan 8.150 nan 0.000 0.410 37 L N 0.728 122.108 121.223 0.262 0.000 2.334 37 L HA 0.526 4.867 4.340 0.001 0.000 0.276 37 L C -0.502 176.664 176.870 0.493 0.000 1.014 37 L CA -0.559 54.483 54.840 0.336 0.000 0.815 37 L CB 1.771 43.942 42.059 0.186 0.000 1.268 37 L HN 0.784 nan 8.230 nan 0.000 0.428 38 F N 2.014 122.173 119.950 0.349 0.000 2.484 38 F HA 0.338 4.866 4.527 0.001 0.000 0.360 38 F C 0.403 176.248 175.800 0.075 0.000 1.101 38 F CA 0.436 58.499 58.000 0.105 0.000 1.251 38 F CB 1.038 40.034 39.000 -0.006 0.000 1.132 38 F HN 0.403 nan 8.300 nan 0.000 0.570 39 S N 5.471 120.618 115.700 -0.921 0.000 2.547 39 S HA 0.409 4.880 4.470 0.001 0.000 0.281 39 S C -0.171 174.028 174.600 -0.669 0.000 1.118 39 S CA -0.978 56.937 58.200 -0.475 0.000 0.947 39 S CB 1.248 64.453 63.200 0.010 0.000 1.053 39 S HN 0.854 nan 8.310 nan 0.000 0.482 40 R N 3.120 123.416 120.500 -0.341 0.000 2.552 40 R HA 0.363 4.704 4.340 0.001 0.000 0.314 40 R C 0.488 176.736 176.300 -0.085 0.000 1.041 40 R CA -0.655 55.315 56.100 -0.217 0.000 1.076 40 R CB 0.016 30.257 30.300 -0.100 0.000 1.290 40 R HN 0.500 nan 8.270 nan 0.000 0.563 41 R N 1.917 122.382 120.500 -0.059 0.000 2.570 41 R HA -0.029 4.312 4.340 0.001 0.000 0.277 41 R C -0.578 175.634 176.300 -0.147 0.000 1.039 41 R CA 0.020 56.035 56.100 -0.140 0.000 1.065 41 R CB 0.690 30.824 30.300 -0.277 0.000 0.964 41 R HN 0.308 nan 8.270 nan 0.000 0.428 42 Q N 4.545 124.242 119.800 -0.172 0.000 2.279 42 Q HA 0.318 4.659 4.340 0.001 0.000 0.256 42 Q C -1.326 174.493 176.000 -0.301 0.000 0.937 42 Q CA -0.287 55.430 55.803 -0.144 0.000 0.933 42 Q CB 0.714 29.392 28.738 -0.099 0.000 1.189 42 Q HN 0.549 nan 8.270 nan 0.000 0.417 43 L N 4.008 125.053 121.223 -0.295 0.000 2.455 43 L HA 0.461 4.802 4.340 0.001 0.000 0.264 43 L C -1.018 175.715 176.870 -0.228 0.000 0.968 43 L CA -0.962 53.548 54.840 -0.551 0.000 0.827 43 L CB 1.738 43.176 42.059 -1.037 0.000 1.317 43 L HN 0.639 nan 8.230 nan 0.000 0.407 44 F N 3.589 123.366 119.950 -0.287 0.000 2.424 44 F HA 0.517 5.044 4.527 0.001 0.000 0.356 44 F C -0.844 175.001 175.800 0.075 0.000 1.110 44 F CA -0.279 57.681 58.000 -0.067 0.000 1.161 44 F CB 0.690 39.689 39.000 -0.001 0.000 1.115 44 F HN 0.188 nan 8.300 nan 0.000 0.507 45 L N 9.042 129.927 121.223 -0.563 0.000 2.319 45 L HA 0.479 4.820 4.340 0.001 0.000 0.281 45 L C -2.218 174.221 176.870 -0.718 0.000 1.005 45 L CA -1.935 52.706 54.840 -0.332 0.000 0.828 45 L CB 1.339 43.338 42.059 -0.100 0.000 1.227 45 L HN 0.484 nan 8.230 nan 0.000 0.415 46 P HA 0.029 nan 4.420 nan 0.000 0.266 46 P C -0.344 176.781 177.300 -0.292 0.000 1.193 46 P CA 0.122 62.991 63.100 -0.386 0.000 0.770 46 P CB 0.455 31.965 31.700 -0.318 0.000 0.836 47 S N 2.588 118.171 115.700 -0.195 0.000 2.558 47 S HA -0.011 4.460 4.470 0.001 0.000 0.287 47 S C 1.378 175.910 174.600 -0.114 0.000 1.321 47 S CA 0.157 58.279 58.200 -0.129 0.000 1.048 47 S CB -0.114 63.041 63.200 -0.074 0.000 0.844 47 S HN 0.396 nan 8.310 nan 0.000 0.512 48 M N 2.096 121.645 119.600 -0.086 0.000 2.704 48 M HA 0.104 4.585 4.480 0.001 0.000 0.215 48 M C 0.770 177.040 176.300 -0.051 0.000 1.156 48 M CA 0.193 55.452 55.300 -0.069 0.000 1.002 48 M CB -1.217 31.355 32.600 -0.048 0.000 1.781 48 M HN 0.690 nan 8.290 nan 0.000 0.486 49 R N -0.247 120.223 120.500 -0.050 0.000 2.739 49 R HA 0.622 4.963 4.340 0.001 0.000 0.266 49 R C -0.011 176.273 176.300 -0.027 0.000 1.044 49 R CA -0.243 55.837 56.100 -0.033 0.000 0.885 49 R CB -0.012 30.273 30.300 -0.025 0.000 1.260 49 R HN 0.240 nan 8.270 nan 0.000 0.477 62 G N 1.982 110.862 108.800 0.133 0.000 2.323 62 G HA2 0.380 4.341 3.960 0.001 0.000 0.291 62 G HA3 0.380 4.341 3.960 0.001 0.000 0.291 62 G C -1.957 172.828 174.900 -0.192 0.000 1.278 62 G CA -0.744 44.219 45.100 -0.229 0.000 0.860 62 G HN 0.319 nan 8.290 nan 0.000 0.504 63 D N 0.167 120.311 120.400 -0.427 0.000 2.619 63 D HA 0.463 5.103 4.640 0.001 0.000 0.241 63 D C -0.377 175.824 176.300 -0.166 0.000 1.087 63 D CA -0.344 53.555 54.000 -0.169 0.000 0.851 63 D CB 2.576 43.298 40.800 -0.129 0.000 1.474 63 D HN 0.292 nan 8.370 nan 0.000 0.478 64 L N 2.113 123.364 121.223 0.046 0.000 2.342 64 L HA 0.283 4.624 4.340 0.001 0.000 0.285 64 L C -0.126 176.736 176.870 -0.014 0.000 1.095 64 L CA -0.179 54.700 54.840 0.065 0.000 0.843 64 L CB 0.204 42.324 42.059 0.101 0.000 1.201 64 L HN 0.126 nan 8.230 nan 0.000 0.445 65 L N 4.495 125.700 121.223 -0.031 0.000 2.325 65 L HA 0.379 4.720 4.340 0.001 0.000 0.278 65 L C 0.351 177.185 176.870 -0.060 0.000 1.023 65 L CA -0.384 54.414 54.840 -0.071 0.000 0.811 65 L CB 1.739 43.751 42.059 -0.079 0.000 1.249 65 L HN 0.657 nan 8.230 nan 0.000 0.431 66 Q N 0.834 120.522 119.800 -0.187 0.000 2.144 66 Q HA 0.363 4.704 4.340 0.001 0.000 0.305 66 Q C -1.015 174.788 176.000 -0.329 0.000 0.876 66 Q CA -0.402 55.297 55.803 -0.173 0.000 1.130 66 Q CB 0.766 29.456 28.738 -0.080 0.000 1.267 66 Q HN 0.596 nan 8.270 nan 0.000 0.433 67 E N 1.499 121.317 120.200 -0.636 0.000 2.244 67 E HA 0.418 4.769 4.350 0.001 0.000 0.260 67 E C -1.234 174.833 176.600 -0.888 0.000 0.884 67 E CA -0.627 55.417 56.400 -0.595 0.000 0.777 67 E CB 1.253 30.832 29.700 -0.202 0.000 1.197 67 E HN 0.293 nan 8.360 nan 0.000 0.416 68 H N 1.423 120.190 119.070 -0.505 0.000 2.980 68 H HA 0.261 4.818 4.556 0.001 0.000 0.367 68 H C -1.043 174.079 175.328 -0.344 0.000 1.206 68 H CA -0.890 55.006 56.048 -0.254 0.000 1.126 68 H CB 1.283 31.081 29.762 0.059 0.000 1.838 68 H HN 0.452 nan 8.280 nan 0.000 0.552 69 W N 2.142 123.608 121.300 0.277 0.000 2.331 69 W HA 0.285 4.945 4.660 0.001 0.000 0.306 69 W C -0.117 176.485 176.519 0.139 0.000 1.162 69 W CA -0.685 56.781 57.345 0.202 0.000 1.232 69 W CB 0.743 30.321 29.460 0.196 0.000 1.235 69 W HN 0.187 nan 8.180 nan 0.000 0.479 70 L N 5.889 127.281 121.223 0.281 0.000 2.265 70 L HA 0.585 4.926 4.340 0.001 0.000 0.288 70 L C -0.693 176.186 176.870 0.015 0.000 1.058 70 L CA -0.529 54.302 54.840 -0.016 0.000 0.809 70 L CB 0.612 42.615 42.059 -0.093 0.000 1.179 70 L HN 0.190 nan 8.230 nan 0.000 0.429 71 V N 5.681 125.585 119.914 -0.017 0.000 2.555 71 V HA 0.346 4.467 4.120 0.001 0.000 0.302 71 V C 0.690 176.824 176.094 0.066 0.000 1.038 71 V CA -0.350 61.904 62.300 -0.075 0.000 0.887 71 V CB 1.696 33.289 31.823 -0.384 0.000 0.991 71 V HN 0.874 nan 8.190 nan 0.000 0.434 72 E N 1.568 121.784 120.200 0.027 0.000 2.474 72 E HA 0.208 4.559 4.350 0.001 0.000 0.195 72 E C -0.222 176.484 176.600 0.175 0.000 1.039 72 E CA -0.085 56.382 56.400 0.111 0.000 0.881 72 E CB 0.718 30.448 29.700 0.051 0.000 0.970 72 E HN 0.696 nan 8.360 nan 0.000 0.486 73 D N 0.109 120.551 120.400 0.070 0.000 2.886 73 D HA 0.078 4.719 4.640 0.001 0.000 0.216 73 D C 0.838 176.887 176.300 -0.418 0.000 1.256 73 D CA -0.605 53.379 54.000 -0.026 0.000 0.844 73 D CB 1.381 42.187 40.800 0.010 0.000 1.669 73 D HN 0.063 nan 8.370 nan 0.000 0.513 74 M N 1.186 120.266 119.600 -0.867 0.000 2.202 74 M HA -0.020 4.461 4.480 0.001 0.000 0.262 74 M C 0.474 176.470 176.300 -0.507 0.000 1.063 74 M CA 1.474 56.178 55.300 -0.994 0.000 1.097 74 M CB -0.456 31.388 32.600 -1.261 0.000 1.382 74 M HN 0.296 nan 8.290 nan 0.000 0.413 75 F N 0.747 120.634 119.950 -0.104 0.000 2.802 75 F HA 0.187 4.715 4.527 0.001 0.000 0.300 75 F C 1.859 177.632 175.800 -0.045 0.000 1.168 75 F CA 0.214 58.189 58.000 -0.041 0.000 1.433 75 F CB -0.501 38.472 39.000 -0.045 0.000 1.115 75 F HN 0.118 nan 8.300 nan 0.000 0.582 76 I N -0.981 119.575 120.570 -0.023 0.000 2.439 76 I HA -0.174 3.997 4.170 0.001 0.000 0.251 76 I C 0.648 176.672 176.117 -0.156 0.000 1.139 76 I CA 0.282 61.511 61.300 -0.119 0.000 1.438 76 I CB -0.289 37.577 38.000 -0.224 0.000 1.085 76 I HN -0.139 nan 8.210 nan 0.000 0.427 77 F N 1.696 121.596 119.950 -0.084 0.000 2.629 77 F HA -0.128 4.400 4.527 0.002 0.000 0.377 77 F C 1.647 177.437 175.800 -0.017 0.000 1.101 77 F CA 0.302 58.266 58.000 -0.060 0.000 1.301 77 F CB 0.398 39.352 39.000 -0.078 0.000 1.062 77 F HN -0.053 nan 8.300 nan 0.000 0.583 78 E N 1.813 122.110 120.200 0.162 0.000 2.028 78 E HA -0.048 4.303 4.350 0.001 0.000 0.190 78 E C -0.323 176.345 176.600 0.113 0.000 0.984 78 E CA 1.243 57.704 56.400 0.101 0.000 0.800 78 E CB 0.206 29.937 29.700 0.052 0.000 0.758 78 E HN 0.503 nan 8.360 nan 0.000 0.448 79 N N -0.625 118.147 118.700 0.120 0.000 2.478 79 N HA 0.350 5.091 4.740 0.001 0.000 0.291 79 N C -1.852 173.681 175.510 0.037 0.000 1.090 79 N CA -0.305 52.790 53.050 0.075 0.000 0.911 79 N CB 2.428 40.942 38.487 0.044 0.000 1.546 79 N HN -0.010 nan 8.380 nan 0.000 0.500 80 V N 0.233 120.135 119.914 -0.021 0.000 3.225 80 V HA 0.779 4.900 4.120 0.001 0.000 0.293 80 V C -0.856 175.154 176.094 -0.139 0.000 1.405 80 V CA -0.535 61.657 62.300 -0.179 0.000 1.038 80 V CB 2.246 33.755 31.823 -0.524 0.000 1.123 80 V HN 0.700 nan 8.190 nan 0.000 0.447 81 G N 2.474 111.158 108.800 -0.193 0.000 2.400 81 G HA2 0.713 4.674 3.960 0.001 0.000 0.333 81 G HA3 0.713 4.674 3.960 0.001 0.000 0.333 81 G C -1.643 173.126 174.900 -0.218 0.000 1.143 81 G CA -0.447 44.603 45.100 -0.083 0.000 0.914 81 G HN 0.436 nan 8.290 nan 0.000 0.480 82 F N 0.918 120.823 119.950 -0.075 0.000 2.444 82 F HA 0.410 4.938 4.527 0.001 0.000 0.342 82 F C 1.278 177.082 175.800 0.006 0.000 1.121 82 F CA -0.649 57.325 58.000 -0.042 0.000 0.997 82 F CB 2.170 41.137 39.000 -0.056 0.000 1.130 82 F HN 0.559 nan 8.300 nan 0.000 0.454 83 T N 0.533 115.193 114.554 0.178 0.000 2.802 83 T HA 0.257 4.607 4.350 0.001 0.000 0.305 83 T C 0.275 175.067 174.700 0.154 0.000 1.053 83 T CA -1.005 61.191 62.100 0.160 0.000 1.058 83 T CB 0.515 69.506 68.868 0.205 0.000 0.988 83 T HN 0.465 nan 8.240 nan 0.000 0.539 84 K N 1.320 121.788 120.400 0.112 0.000 2.344 84 K HA 0.042 4.363 4.320 0.001 0.000 0.260 84 K C -0.156 176.492 176.600 0.079 0.000 0.988 84 K CA -0.372 55.965 56.287 0.083 0.000 0.909 84 K CB 0.092 32.630 32.500 0.064 0.000 0.968 84 K HN 0.647 nan 8.250 nan 0.000 0.505 85 D N 0.884 121.310 120.400 0.042 0.000 2.443 85 D HA 0.060 4.701 4.640 0.001 0.000 0.239 85 D C -0.553 175.764 176.300 0.028 0.000 1.136 85 D CA 0.059 54.063 54.000 0.006 0.000 0.879 85 D CB 0.719 41.510 40.800 -0.016 0.000 1.195 85 D HN 0.009 nan 8.370 nan 0.000 0.443 86 V N 2.831 122.752 119.914 0.012 0.000 2.305 86 V HA 0.525 4.645 4.120 0.001 0.000 0.275 86 V C 1.144 177.238 176.094 -0.000 0.000 1.020 86 V CA 0.073 62.409 62.300 0.061 0.000 0.811 86 V CB 0.514 32.461 31.823 0.207 0.000 1.031 86 V HN 0.872 nan 8.190 nan 0.000 0.439 87 G N 5.608 114.407 108.800 -0.001 0.000 2.622 87 G HA2 -0.351 3.610 3.960 0.001 0.000 0.307 87 G HA3 -0.351 3.610 3.960 0.001 0.000 0.307 87 G C 0.585 175.442 174.900 -0.072 0.000 1.226 87 G CA 0.887 45.971 45.100 -0.026 0.000 0.997 87 G HN 0.651 nan 8.290 nan 0.000 0.551 88 N N 0.886 119.519 118.700 -0.111 0.000 2.251 88 N HA 0.388 5.129 4.740 0.001 0.000 0.217 88 N C 0.279 175.603 175.510 -0.309 0.000 1.124 88 N CA 0.112 53.058 53.050 -0.173 0.000 0.843 88 N CB 0.066 38.459 38.487 -0.157 0.000 1.024 88 N HN 0.524 nan 8.380 nan 0.000 0.501 89 I N 0.378 120.740 120.570 -0.346 0.000 2.437 89 I HA 0.256 4.427 4.170 0.001 0.000 0.298 89 I C 0.052 175.872 176.117 -0.495 0.000 0.984 89 I CA -0.600 60.327 61.300 -0.620 0.000 1.214 89 I CB 1.423 38.954 38.000 -0.781 0.000 1.365 89 I HN -0.275 nan 8.210 nan 0.000 0.469 90 K N 5.459 125.557 120.400 -0.502 0.000 2.345 90 K HA 0.524 4.845 4.320 0.001 0.000 0.255 90 K C -1.274 175.108 176.600 -0.362 0.000 0.934 90 K CA -0.532 55.627 56.287 -0.213 0.000 0.801 90 K CB 1.884 34.494 32.500 0.183 0.000 1.137 90 K HN 0.243 nan 8.250 nan 0.000 0.424 91 F N 2.068 122.002 119.950 -0.026 0.000 2.371 91 F HA 0.305 4.833 4.527 0.002 0.000 0.329 91 F C 0.154 175.865 175.800 -0.149 0.000 1.107 91 F CA -0.949 57.026 58.000 -0.041 0.000 1.137 91 F CB 0.593 39.595 39.000 0.003 0.000 1.214 91 F HN 0.098 nan 8.300 nan 0.000 0.536 92 L N 2.864 124.076 121.223 -0.018 0.000 2.322 92 L HA 0.693 5.033 4.340 0.001 0.000 0.279 92 L C -0.142 176.651 176.870 -0.128 0.000 1.036 92 L CA -0.656 53.994 54.840 -0.316 0.000 0.807 92 L CB 1.484 43.298 42.059 -0.408 0.000 1.226 92 L HN 0.458 nan 8.230 nan 0.000 0.433 93 V N -0.861 118.948 119.914 -0.175 0.000 3.141 93 V HA 0.563 4.684 4.120 0.001 0.000 0.312 93 V C -0.251 175.781 176.094 -0.103 0.000 1.157 93 V CA -1.292 60.954 62.300 -0.089 0.000 1.041 93 V CB 1.631 33.427 31.823 -0.046 0.000 1.071 93 V HN 0.873 nan 8.190 nan 0.000 0.441 94 C N 2.149 121.415 119.300 -0.057 0.000 2.634 94 C HA 0.560 5.020 4.460 0.001 0.000 0.418 94 C C 2.084 177.051 174.990 -0.039 0.000 1.373 94 C CA 0.434 59.427 59.018 -0.043 0.000 1.756 94 C CB -0.176 27.551 27.740 -0.021 0.000 2.589 94 C HN 1.420 nan 8.230 nan 0.000 0.602 95 A N 3.935 126.734 122.820 -0.035 0.000 1.972 95 A HA -0.107 4.214 4.320 0.001 0.000 0.219 95 A C 1.934 179.517 177.584 -0.002 0.000 1.169 95 A CA 2.118 54.146 52.037 -0.014 0.000 0.635 95 A CB -0.280 18.720 19.000 -0.001 0.000 0.810 95 A HN 0.946 nan 8.150 nan 0.000 0.446 96 D N -1.031 119.367 120.400 -0.003 0.000 2.290 96 D HA -0.046 4.595 4.640 0.001 0.000 0.224 96 D C 2.013 178.313 176.300 -0.000 0.000 0.967 96 D CA 1.660 55.661 54.000 0.001 0.000 0.893 96 D CB -0.377 40.425 40.800 0.003 0.000 1.037 96 D HN 0.628 nan 8.370 nan 0.000 0.477 97 C N -0.051 119.246 119.300 -0.004 0.000 2.926 97 C HA 0.368 4.829 4.460 0.001 0.000 0.272 97 C C 0.877 175.863 174.990 -0.006 0.000 1.249 97 C CA -0.322 58.694 59.018 -0.004 0.000 1.691 97 C CB -0.447 27.291 27.740 -0.004 0.000 1.983 97 C HN 0.322 nan 8.230 nan 0.000 0.615 98 E N 0.114 120.308 120.200 -0.010 0.000 3.170 98 E HA -0.231 4.120 4.350 0.001 0.000 0.284 98 E C -0.244 176.346 176.600 -0.016 0.000 0.967 98 E CA 0.728 57.121 56.400 -0.012 0.000 0.919 98 E CB -1.517 28.180 29.700 -0.004 0.000 1.469 98 E HN 0.796 nan 8.360 nan 0.000 0.444 99 I N 0.624 121.184 120.570 -0.017 0.000 2.575 99 I HA 0.407 4.578 4.170 0.001 0.000 0.285 99 I C 1.137 177.240 176.117 -0.024 0.000 1.085 99 I CA 0.979 62.267 61.300 -0.020 0.000 1.403 99 I CB 1.167 39.158 38.000 -0.015 0.000 1.409 99 I HN 0.185 nan 8.210 nan 0.000 0.557 100 G N 5.593 114.374 108.800 -0.032 0.000 2.320 100 G HA2 0.336 4.297 3.960 0.001 0.000 0.296 100 G HA3 0.336 4.297 3.960 0.001 0.000 0.296 100 G C -3.234 171.624 174.900 -0.071 0.000 1.306 100 G CA -0.851 44.228 45.100 -0.034 0.000 0.836 100 G HN 0.269 nan 8.290 nan 0.000 0.517 101 P HA 0.296 nan 4.420 nan 0.000 0.271 101 P C 0.991 178.312 177.300 0.036 0.000 1.226 101 P CA -0.271 62.823 63.100 -0.009 0.000 0.765 101 P CB 0.527 32.207 31.700 -0.034 0.000 0.835 102 I N 0.446 121.051 120.570 0.059 0.000 3.783 102 I HA 0.442 4.612 4.170 0.001 0.000 0.310 102 I C 0.735 176.950 176.117 0.164 0.000 1.274 102 I CA 0.149 61.499 61.300 0.084 0.000 1.294 102 I CB 0.214 38.246 38.000 0.054 0.000 1.051 102 I HN 0.306 nan 8.210 nan 0.000 0.435 103 G N 0.048 108.968 108.800 0.200 0.000 2.619 103 G HA2 0.450 4.410 3.960 0.001 0.000 0.305 103 G HA3 0.450 4.410 3.960 0.001 0.000 0.305 103 G C -2.736 172.411 174.900 0.413 0.000 1.330 103 G CA -0.600 44.685 45.100 0.308 0.000 0.789 103 G HN 0.231 nan 8.290 nan 0.000 0.487 104 W N -0.238 121.172 121.300 0.184 0.000 3.479 104 W HA 0.651 5.311 4.660 0.001 0.000 0.304 104 W C -1.890 174.753 176.519 0.206 0.000 1.243 104 W CA -0.569 56.838 57.345 0.104 0.000 1.202 104 W CB 1.897 31.387 29.460 0.049 0.000 1.346 104 W HN 0.885 nan 8.180 nan 0.000 0.539 105 H N 4.136 122.899 119.070 -0.511 0.000 2.954 105 H HA 0.514 5.071 4.556 0.001 0.000 0.361 105 H C -1.382 173.329 175.328 -1.029 0.000 1.122 105 H CA -0.847 54.900 56.048 -0.502 0.000 1.217 105 H CB 1.647 31.314 29.762 -0.160 0.000 1.776 105 H HN 0.612 nan 8.280 nan 0.000 0.533 106 C N 7.341 125.843 119.300 -1.331 0.000 2.281 106 C HA 0.334 4.795 4.460 0.001 0.000 0.325 106 C C 1.492 175.824 174.990 -1.096 0.000 1.282 106 C CA -0.586 57.786 59.018 -1.075 0.000 1.640 106 C CB -1.278 26.109 27.740 -0.588 0.000 2.288 106 C HN 1.006 nan 8.230 nan 0.000 0.507 107 L N 3.261 124.005 121.223 -0.799 0.000 2.191 107 L HA -0.062 4.278 4.340 0.001 0.000 0.212 107 L C 1.853 178.550 176.870 -0.289 0.000 1.103 107 L CA 1.334 55.873 54.840 -0.503 0.000 0.769 107 L CB -0.274 41.633 42.059 -0.254 0.000 0.908 107 L HN 0.715 nan 8.230 nan 0.000 0.438 108 D N -0.374 119.874 120.400 -0.254 0.000 2.264 108 D HA -0.083 4.558 4.640 0.001 0.000 0.208 108 D C 0.289 176.525 176.300 -0.108 0.000 0.966 108 D CA 0.997 54.914 54.000 -0.137 0.000 0.864 108 D CB -0.026 40.712 40.800 -0.103 0.000 0.933 108 D HN 0.293 nan 8.370 nan 0.000 0.499 109 D N 0.581 120.886 120.400 -0.158 0.000 2.479 109 D HA 0.110 4.751 4.640 0.001 0.000 0.247 109 D C 0.925 177.187 176.300 -0.063 0.000 1.119 109 D CA -0.204 53.748 54.000 -0.081 0.000 0.922 109 D CB 1.123 41.903 40.800 -0.035 0.000 1.014 109 D HN -0.003 nan 8.370 nan 0.000 0.510 110 K N 0.776 121.173 120.400 -0.004 0.000 2.280 110 K HA -0.120 4.201 4.320 0.001 0.000 0.202 110 K C 1.073 177.725 176.600 0.087 0.000 1.047 110 K CA 0.796 57.120 56.287 0.063 0.000 0.942 110 K CB 0.129 32.669 32.500 0.066 0.000 0.739 110 K HN 0.210 nan 8.250 nan 0.000 0.457 111 N N -0.390 118.345 118.700 0.057 0.000 2.328 111 N HA 0.031 4.772 4.740 0.001 0.000 0.247 111 N C -1.044 174.507 175.510 0.068 0.000 1.165 111 N CA -0.259 52.861 53.050 0.118 0.000 0.873 111 N CB 0.902 39.445 38.487 0.094 0.000 1.125 111 N HN -0.251 nan 8.380 nan 0.000 0.513 112 S N 0.551 116.191 115.700 -0.101 0.000 2.776 112 S HA 0.517 4.988 4.470 0.001 0.000 0.284 112 S C -1.560 172.880 174.600 -0.268 0.000 1.160 112 S CA -0.543 57.575 58.200 -0.136 0.000 1.051 112 S CB 0.390 63.571 63.200 -0.032 0.000 1.037 112 S HN 0.219 nan 8.310 nan 0.000 0.485 113 F N 2.170 122.101 119.950 -0.031 0.000 2.547 113 F HA 0.545 5.073 4.527 0.001 0.000 0.316 113 F C -0.806 175.033 175.800 0.064 0.000 1.121 113 F CA -0.809 57.306 58.000 0.193 0.000 0.911 113 F CB 1.290 40.502 39.000 0.352 0.000 1.179 113 F HN 0.431 nan 8.300 nan 0.000 0.443 114 Y N 2.026 122.611 120.300 0.474 0.000 2.341 114 Y HA 0.637 5.188 4.550 0.002 0.000 0.338 114 Y C -0.461 175.679 175.900 0.400 0.000 0.965 114 Y CA -1.207 57.101 58.100 0.346 0.000 1.108 114 Y CB 1.845 40.362 38.460 0.095 0.000 1.180 114 Y HN 0.233 nan 8.280 nan 0.000 0.458 115 V N 3.614 123.869 119.914 0.568 0.000 2.370 115 V HA 0.622 4.743 4.120 0.001 0.000 0.283 115 V C 0.104 176.472 176.094 0.457 0.000 1.023 115 V CA -1.060 61.538 62.300 0.497 0.000 0.857 115 V CB 1.123 33.267 31.823 0.534 0.000 0.985 115 V HN 0.900 nan 8.190 nan 0.000 0.443 116 A N 4.488 127.538 122.820 0.382 0.000 2.409 116 A HA 0.512 4.833 4.320 0.001 0.000 0.267 116 A C 0.924 178.573 177.584 0.109 0.000 1.127 116 A CA -0.325 51.837 52.037 0.209 0.000 0.795 116 A CB 0.269 19.368 19.000 0.165 0.000 1.061 116 A HN 0.794 nan 8.150 nan 0.000 0.502 117 L N 2.011 123.229 121.223 -0.009 0.000 2.083 117 L HA -0.154 4.187 4.340 0.001 0.000 0.209 117 L C 2.304 179.257 176.870 0.139 0.000 1.083 117 L CA 1.947 56.869 54.840 0.137 0.000 0.752 117 L CB -0.571 41.507 42.059 0.032 0.000 0.899 117 L HN 0.880 nan 8.230 nan 0.000 0.433 118 E N -0.824 119.395 120.200 0.032 0.000 2.333 118 E HA -0.160 4.191 4.350 0.001 0.000 0.198 118 E C 1.548 178.172 176.600 0.040 0.000 1.007 118 E CA 0.453 56.869 56.400 0.027 0.000 0.845 118 E CB 0.159 29.846 29.700 -0.020 0.000 0.766 118 E HN 0.304 nan 8.360 nan 0.000 0.507 119 R N -0.080 120.452 120.500 0.054 0.000 2.362 119 R HA 0.112 4.453 4.340 0.001 0.000 0.227 119 R C 0.603 176.933 176.300 0.050 0.000 0.905 119 R CA 0.186 56.313 56.100 0.045 0.000 1.067 119 R CB 0.670 31.001 30.300 0.052 0.000 1.078 119 R HN 0.053 nan 8.270 nan 0.000 0.516 120 V N -3.733 116.218 119.914 0.061 0.000 3.156 120 V HA 0.712 4.833 4.120 0.001 0.000 0.311 120 V C -0.095 175.979 176.094 -0.033 0.000 1.208 120 V CA -0.913 61.392 62.300 0.009 0.000 1.063 120 V CB 2.254 34.079 31.823 0.004 0.000 1.098 120 V HN -0.092 nan 8.190 nan 0.000 0.452 121 S N -1.033 114.592 115.700 -0.125 0.000 2.677 121 S HA 0.807 5.278 4.470 0.001 0.000 0.304 121 S C -1.372 173.040 174.600 -0.314 0.000 1.108 121 S CA -0.456 57.689 58.200 -0.092 0.000 0.944 121 S CB 1.373 64.569 63.200 -0.006 0.000 1.127 121 S HN 0.969 nan 8.310 nan 0.000 0.511 122 H N 0.361 119.486 119.070 0.092 0.000 2.689 122 H HA 0.574 5.131 4.556 0.001 0.000 0.346 122 H C -0.439 174.918 175.328 0.048 0.000 1.037 122 H CA -0.472 55.627 56.048 0.085 0.000 1.234 122 H CB 1.412 31.252 29.762 0.130 0.000 1.572 122 H HN 0.523 nan 8.280 nan 0.000 0.524 123 E N 0.000 120.268 120.200 0.113 0.000 2.725 123 E HA 0.000 4.351 4.350 0.001 0.000 0.291 123 E CA 0.000 56.440 56.400 0.066 0.000 0.976 123 E CB 0.000 29.720 29.700 0.033 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440