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 1ka8_1_F DATA FIRST_RESID 1 DATA SEQUENCE DADPTFDFIG YLETLPQTSG MYMGNASIIP RNYRKYLYHA YLAYMEANGY DATA SEQUENCE RNVLSLKMFG LGLPVMLKEY GLNYEKRHTK QGIQTNLTLK EESYGDWLPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 A N 0.519 123.390 122.820 0.085 0.000 2.030 2 A HA 0.250 4.570 4.320 0.000 0.000 0.215 2 A C 0.666 178.282 177.584 0.053 0.000 1.164 2 A CA 1.480 53.577 52.037 0.099 0.000 0.697 2 A CB -0.416 18.720 19.000 0.227 0.000 0.827 2 A HN 0.681 nan 8.150 nan 0.000 0.457 3 D N -1.390 119.025 120.400 0.025 0.000 2.746 3 D HA -0.117 4.523 4.640 0.000 0.000 0.241 3 D C -1.077 175.270 176.300 0.078 0.000 1.140 3 D CA 0.901 54.914 54.000 0.022 0.000 0.707 3 D CB -0.550 40.230 40.800 -0.035 0.000 1.034 3 D HN 0.354 nan 8.370 nan 0.000 0.423 4 P HA -0.263 nan 4.420 nan 0.000 0.215 4 P C 1.592 178.955 177.300 0.105 0.000 1.153 4 P CA 2.648 65.747 63.100 -0.002 0.000 0.853 4 P CB -0.327 31.030 31.700 -0.571 0.000 0.788 5 T N -2.936 111.696 114.554 0.131 0.000 2.759 5 T HA -0.219 4.131 4.350 0.000 0.000 0.269 5 T C 1.822 176.642 174.700 0.200 0.000 1.042 5 T CA 0.935 63.191 62.100 0.259 0.000 1.140 5 T CB -1.603 67.404 68.868 0.232 0.000 0.864 5 T HN 0.048 nan 8.240 nan 0.000 0.455 6 F N 2.591 122.570 119.950 0.048 0.000 2.134 6 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 6 F C 1.983 177.861 175.800 0.129 0.000 1.097 6 F CA 1.663 59.714 58.000 0.085 0.000 1.264 6 F CB -0.190 38.869 39.000 0.099 0.000 1.001 6 F HN 0.072 nan 8.300 nan 0.000 0.479 7 D N 0.446 121.147 120.400 0.502 0.000 2.117 7 D HA -0.238 4.402 4.640 0.000 0.000 0.197 7 D C 2.054 178.411 176.300 0.095 0.000 0.987 7 D CA 1.505 55.740 54.000 0.392 0.000 0.829 7 D CB -0.855 40.185 40.800 0.400 0.000 0.961 7 D HN 0.375 nan 8.370 nan 0.000 0.460 8 F N 2.028 121.694 119.950 -0.474 0.000 2.095 8 F HA -0.152 4.375 4.527 0.000 0.000 0.298 8 F C 2.107 177.723 175.800 -0.307 0.000 1.104 8 F CA 1.006 58.518 58.000 -0.812 0.000 1.232 8 F CB -0.576 37.870 39.000 -0.923 0.000 0.987 8 F HN -0.151 nan 8.300 nan 0.000 0.475 9 I N 0.459 120.656 120.570 -0.622 0.000 2.850 9 I HA -0.171 3.999 4.170 0.000 0.000 0.266 9 I C 2.539 178.036 176.117 -1.033 0.000 1.257 9 I CA 1.030 61.783 61.300 -0.910 0.000 1.465 9 I CB -1.210 36.268 38.000 -0.871 0.000 1.091 9 I HN 0.330 nan 8.210 nan 0.000 0.467 10 G N -0.142 108.297 108.800 -0.601 0.000 2.484 10 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 10 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 10 G C 1.095 175.836 174.900 -0.266 0.000 1.130 10 G CA 0.201 45.140 45.100 -0.269 0.000 0.784 10 G HN 0.384 nan 8.290 nan 0.000 0.543 11 Y N 0.231 120.378 120.300 -0.254 0.000 2.462 11 Y HA 0.437 4.987 4.550 0.000 0.000 0.293 11 Y C 0.769 176.562 175.900 -0.178 0.000 1.195 11 Y CA -0.242 57.806 58.100 -0.087 0.000 1.276 11 Y CB 0.051 38.615 38.460 0.173 0.000 1.082 11 Y HN -0.037 nan 8.280 nan 0.000 0.514 12 L N 1.278 122.368 121.223 -0.221 0.000 2.334 12 L HA 0.426 4.766 4.340 0.000 0.000 0.276 12 L C -0.288 176.480 176.870 -0.170 0.000 1.014 12 L CA -0.814 53.895 54.840 -0.218 0.000 0.815 12 L CB 1.879 43.725 42.059 -0.355 0.000 1.268 12 L HN 0.146 nan 8.230 nan 0.000 0.428 13 E N 0.797 120.938 120.200 -0.098 0.000 2.312 13 E HA 0.519 4.869 4.350 0.000 0.000 0.267 13 E C -1.297 175.274 176.600 -0.047 0.000 0.894 13 E CA -0.838 55.522 56.400 -0.066 0.000 0.773 13 E CB 2.046 31.725 29.700 -0.034 0.000 1.241 13 E HN 0.271 nan 8.360 nan 0.000 0.432 14 T N 1.963 116.496 114.554 -0.035 0.000 2.909 14 T HA 0.396 4.746 4.350 0.000 0.000 0.286 14 T C -0.080 174.612 174.700 -0.014 0.000 1.002 14 T CA -0.475 61.614 62.100 -0.019 0.000 1.074 14 T CB 0.421 69.281 68.868 -0.014 0.000 0.984 14 T HN 0.278 nan 8.240 nan 0.000 0.495 15 L N 3.997 125.211 121.223 -0.015 0.000 2.334 15 L HA 0.361 4.701 4.340 0.000 0.000 0.270 15 L C -1.400 175.457 176.870 -0.021 0.000 1.018 15 L CA -2.490 52.340 54.840 -0.018 0.000 0.811 15 L CB 1.638 43.683 42.059 -0.025 0.000 1.271 15 L HN 0.429 nan 8.230 nan 0.000 0.443 16 P HA -0.143 nan 4.420 nan 0.000 0.222 16 P C -0.636 176.649 177.300 -0.026 0.000 1.142 16 P CA 1.077 64.166 63.100 -0.019 0.000 0.788 16 P CB 0.090 31.781 31.700 -0.015 0.000 0.767 17 Q N -2.443 117.337 119.800 -0.032 0.000 2.426 17 Q HA 0.130 4.470 4.340 0.000 0.000 0.278 17 Q C -0.762 175.205 176.000 -0.056 0.000 1.007 17 Q CA -0.651 55.127 55.803 -0.042 0.000 0.850 17 Q CB -0.156 28.561 28.738 -0.035 0.000 1.427 17 Q HN -0.034 nan 8.270 nan 0.000 0.391 18 T N -0.211 114.301 114.554 -0.070 0.000 4.052 18 T HA 0.134 4.484 4.350 0.000 0.000 0.215 18 T C 0.572 175.211 174.700 -0.101 0.000 0.914 18 T CA 0.620 62.665 62.100 -0.092 0.000 1.461 18 T CB -1.206 67.597 68.868 -0.109 0.000 1.233 18 T HN 0.677 nan 8.240 nan 0.000 0.829 19 S N 0.229 115.867 115.700 -0.103 0.000 2.900 19 S HA 0.488 4.958 4.470 0.000 0.000 0.253 19 S C 1.107 175.608 174.600 -0.165 0.000 1.029 19 S CA -0.247 57.877 58.200 -0.126 0.000 1.096 19 S CB 0.231 63.385 63.200 -0.077 0.000 1.067 19 S HN 0.758 nan 8.310 nan 0.000 0.610 20 G N 2.038 110.743 108.800 -0.158 0.000 2.735 20 G HA2 0.514 4.474 3.960 0.000 0.000 0.192 20 G HA3 0.514 4.474 3.960 0.000 0.000 0.192 20 G C 0.202 174.958 174.900 -0.241 0.000 1.547 20 G CA -0.931 44.083 45.100 -0.144 0.000 1.080 20 G HN 0.432 nan 8.290 nan 0.000 0.569 21 M N -0.438 119.082 119.600 -0.133 0.000 2.207 21 M HA 0.234 4.714 4.480 0.000 0.000 0.311 21 M C -0.995 175.208 176.300 -0.162 0.000 1.127 21 M CA 0.516 55.743 55.300 -0.121 0.000 1.181 21 M CB 0.468 33.090 32.600 0.036 0.000 1.409 21 M HN 0.358 nan 8.290 nan 0.000 0.461 22 Y N 0.518 120.803 120.300 -0.026 0.000 2.342 22 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 22 Y C 0.198 176.207 175.900 0.182 0.000 1.067 22 Y CA -0.797 57.340 58.100 0.062 0.000 1.128 22 Y CB 1.301 39.793 38.460 0.054 0.000 1.200 22 Y HN 0.543 nan 8.280 nan 0.000 0.464 23 M N 4.028 123.837 119.600 0.348 0.000 3.254 23 M HA 0.265 4.745 4.480 0.000 0.000 0.257 23 M C 0.721 177.155 176.300 0.223 0.000 1.490 23 M CA -0.005 55.461 55.300 0.277 0.000 1.620 23 M CB -0.925 31.812 32.600 0.228 0.000 1.157 23 M HN 0.816 nan 8.290 nan 0.000 0.541 24 G N 2.949 111.920 108.800 0.284 0.000 2.224 24 G HA2 -0.039 3.921 3.960 0.000 0.000 0.357 24 G HA3 -0.039 3.921 3.960 0.000 0.000 0.357 24 G C -0.100 174.695 174.900 -0.175 0.000 1.436 24 G CA 0.145 45.176 45.100 -0.116 0.000 1.070 24 G HN 0.822 nan 8.290 nan 0.000 0.556 25 N N -3.173 115.377 118.700 -0.250 0.000 2.961 25 N HA 0.337 5.077 4.740 0.000 0.000 0.245 25 N C 0.672 176.206 175.510 0.041 0.000 1.404 25 N CA 0.040 52.983 53.050 -0.178 0.000 0.880 25 N CB 0.988 39.372 38.487 -0.172 0.000 1.461 25 N HN 0.670 nan 8.380 nan 0.000 0.510 26 A N 0.975 123.807 122.820 0.020 0.000 2.024 26 A HA -0.096 4.224 4.320 0.000 0.000 0.220 26 A C 1.943 179.579 177.584 0.086 0.000 1.164 26 A CA 2.188 54.319 52.037 0.157 0.000 0.643 26 A CB -0.775 18.292 19.000 0.112 0.000 0.806 26 A HN 0.698 nan 8.150 nan 0.000 0.451 27 S N -0.251 115.460 115.700 0.017 0.000 2.355 27 S HA 0.027 4.497 4.470 0.000 0.000 0.222 27 S C 0.850 175.444 174.600 -0.010 0.000 1.031 27 S CA 0.365 58.561 58.200 -0.007 0.000 0.993 27 S CB -0.474 62.705 63.200 -0.036 0.000 0.859 27 S HN 0.553 nan 8.310 nan 0.000 0.453 28 I N 3.167 123.717 120.570 -0.033 0.000 2.978 28 I HA -0.099 4.071 4.170 0.000 0.000 0.293 28 I C 0.996 177.133 176.117 0.034 0.000 1.218 28 I CA -0.282 60.988 61.300 -0.051 0.000 1.393 28 I CB -0.085 37.791 38.000 -0.208 0.000 1.394 28 I HN 0.169 nan 8.210 nan 0.000 0.541 29 I N 8.699 129.265 120.570 -0.006 0.000 2.402 29 I HA 0.024 4.194 4.170 0.000 0.000 0.221 29 I C -1.186 174.911 176.117 -0.034 0.000 1.059 29 I CA -0.262 61.025 61.300 -0.021 0.000 1.371 29 I CB -2.092 35.897 38.000 -0.019 0.000 1.182 29 I HN 0.360 nan 8.210 nan 0.000 0.403 30 P HA -0.101 nan 4.420 nan 0.000 0.243 30 P C -0.372 176.905 177.300 -0.037 0.000 1.107 30 P CA 0.464 63.551 63.100 -0.022 0.000 0.848 30 P CB -0.075 31.629 31.700 0.006 0.000 0.771 31 R N 3.283 123.680 120.500 -0.171 0.000 2.734 31 R HA 0.148 4.488 4.340 0.000 0.000 0.266 31 R C 0.667 176.834 176.300 -0.221 0.000 1.044 31 R CA 0.413 56.288 56.100 -0.375 0.000 1.128 31 R CB -0.025 29.777 30.300 -0.829 0.000 1.010 31 R HN 0.401 nan 8.270 nan 0.000 0.461 32 N N 1.790 120.521 118.700 0.053 0.000 2.675 32 N HA 0.064 4.804 4.740 0.000 0.000 0.254 32 N C 0.042 175.597 175.510 0.074 0.000 1.224 32 N CA -0.103 52.978 53.050 0.052 0.000 0.777 32 N CB 0.362 38.989 38.487 0.233 0.000 1.256 32 N HN 0.440 nan 8.380 nan 0.000 0.531 33 Y N 1.284 121.750 120.300 0.278 0.000 2.315 33 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 33 Y C 2.268 178.302 175.900 0.224 0.000 1.154 33 Y CA 1.048 59.306 58.100 0.263 0.000 1.229 33 Y CB 0.289 38.866 38.460 0.195 0.000 0.980 33 Y HN 0.329 nan 8.280 nan 0.000 0.540 34 R N -0.069 120.593 120.500 0.269 0.000 2.210 34 R HA -0.035 4.305 4.340 0.000 0.000 0.203 34 R C 2.132 178.487 176.300 0.091 0.000 1.010 34 R CA 0.717 56.930 56.100 0.188 0.000 1.008 34 R CB 0.077 30.468 30.300 0.150 0.000 0.923 34 R HN 0.195 nan 8.270 nan 0.000 0.469 35 K N -0.885 119.511 120.400 -0.007 0.000 2.214 35 K HA 0.041 4.361 4.320 0.000 0.000 0.201 35 K C -0.495 175.863 176.600 -0.404 0.000 1.049 35 K CA 0.519 56.662 56.287 -0.241 0.000 0.978 35 K CB 0.403 32.639 32.500 -0.440 0.000 0.842 35 K HN -0.017 nan 8.250 nan 0.000 0.474 36 Y N 1.167 121.535 120.300 0.112 0.000 2.331 36 Y HA 0.165 4.715 4.550 0.000 0.000 0.338 36 Y C 1.002 177.000 175.900 0.162 0.000 0.976 36 Y CA -0.584 57.545 58.100 0.049 0.000 1.137 36 Y CB 1.528 39.788 38.460 -0.335 0.000 1.172 36 Y HN -0.049 nan 8.280 nan 0.000 0.478 37 L N 2.437 123.845 121.223 0.310 0.000 2.013 37 L HA -0.299 4.041 4.340 0.000 0.000 0.212 37 L C 1.987 179.041 176.870 0.308 0.000 1.073 37 L CA 1.734 56.783 54.840 0.348 0.000 0.753 37 L CB -0.200 42.056 42.059 0.328 0.000 0.890 37 L HN 0.818 nan 8.230 nan 0.000 0.432 38 Y N -0.401 119.914 120.300 0.026 0.000 2.224 38 Y HA -0.296 4.254 4.550 -0.000 0.000 0.289 38 Y C 2.557 178.552 175.900 0.159 0.000 1.146 38 Y CA 1.834 59.824 58.100 -0.184 0.000 1.182 38 Y CB -0.198 38.148 38.460 -0.189 0.000 0.983 38 Y HN 0.311 nan 8.280 nan 0.000 0.524 39 H N -0.662 118.529 119.070 0.202 0.000 2.321 39 H HA -0.058 4.498 4.556 0.000 0.000 0.300 39 H C 2.356 177.898 175.328 0.357 0.000 1.087 39 H CA 1.183 57.343 56.048 0.187 0.000 1.319 39 H CB -0.960 28.881 29.762 0.133 0.000 1.379 39 H HN 0.417 nan 8.280 nan 0.000 0.501 40 A N 0.417 123.560 122.820 0.539 0.000 1.908 40 A HA -0.267 4.053 4.320 0.000 0.000 0.218 40 A C 2.307 179.882 177.584 -0.015 0.000 1.181 40 A CA 1.855 54.222 52.037 0.550 0.000 0.627 40 A CB -1.199 18.213 19.000 0.686 0.000 0.818 40 A HN 0.539 nan 8.150 nan 0.000 0.445 41 Y N 0.744 120.749 120.300 -0.493 0.000 2.081 41 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 41 Y C 1.970 177.395 175.900 -0.791 0.000 1.163 41 Y CA 2.051 59.388 58.100 -1.273 0.000 1.135 41 Y CB -0.543 37.319 38.460 -0.997 0.000 0.970 41 Y HN 0.229 nan 8.280 nan 0.000 0.498 42 L N 0.032 120.851 121.223 -0.673 0.000 2.013 42 L HA -0.293 4.047 4.340 0.000 0.000 0.212 42 L C 2.861 179.482 176.870 -0.415 0.000 1.073 42 L CA 1.400 55.903 54.840 -0.561 0.000 0.753 42 L CB -1.278 40.617 42.059 -0.273 0.000 0.890 42 L HN 0.388 nan 8.230 nan 0.000 0.432 43 A N -0.583 122.077 122.820 -0.267 0.000 1.892 43 A HA -0.309 4.011 4.320 0.000 0.000 0.218 43 A C 2.200 179.619 177.584 -0.276 0.000 1.188 43 A CA 2.018 53.852 52.037 -0.340 0.000 0.631 43 A CB -1.009 17.661 19.000 -0.551 0.000 0.822 43 A HN 0.510 nan 8.150 nan 0.000 0.447 44 Y N -0.233 119.685 120.300 -0.637 0.000 2.070 44 Y HA -0.268 4.282 4.550 0.000 0.000 0.279 44 Y C 2.479 178.038 175.900 -0.567 0.000 1.134 44 Y CA 2.323 59.891 58.100 -0.888 0.000 1.113 44 Y CB -0.311 37.227 38.460 -1.537 0.000 0.981 44 Y HN 0.213 nan 8.280 nan 0.000 0.487 45 M N 0.539 119.887 119.600 -0.421 0.000 2.113 45 M HA -0.306 4.174 4.480 0.000 0.000 0.255 45 M C 2.259 178.450 176.300 -0.181 0.000 1.073 45 M CA 2.077 57.213 55.300 -0.273 0.000 1.091 45 M CB -1.315 31.000 32.600 -0.475 0.000 1.309 45 M HN 0.470 nan 8.290 nan 0.000 0.407 46 E N -0.071 119.983 120.200 -0.242 0.000 2.106 46 E HA -0.101 4.249 4.350 0.000 0.000 0.192 46 E C 1.851 178.338 176.600 -0.188 0.000 0.984 46 E CA 1.341 57.637 56.400 -0.172 0.000 0.806 46 E CB 0.021 29.628 29.700 -0.155 0.000 0.750 46 E HN 0.457 nan 8.360 nan 0.000 0.458 47 A N 1.000 123.678 122.820 -0.238 0.000 2.070 47 A HA -0.125 4.195 4.320 0.000 0.000 0.220 47 A C 1.610 179.046 177.584 -0.246 0.000 1.159 47 A CA 1.198 53.113 52.037 -0.204 0.000 0.656 47 A CB -0.452 18.462 19.000 -0.143 0.000 0.800 47 A HN 0.306 nan 8.150 nan 0.000 0.453 48 N N -0.985 117.524 118.700 -0.319 0.000 2.273 48 N HA 0.295 5.035 4.740 0.000 0.000 0.231 48 N C 0.610 175.915 175.510 -0.341 0.000 1.134 48 N CA 0.276 53.161 53.050 -0.274 0.000 0.856 48 N CB 0.356 38.696 38.487 -0.245 0.000 1.068 48 N HN 0.526 nan 8.380 nan 0.000 0.510 49 G N 1.178 109.811 108.800 -0.278 0.000 2.221 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 49 G C -0.676 173.977 174.900 -0.412 0.000 1.041 49 G CA 0.057 44.961 45.100 -0.326 0.000 0.807 49 G HN 0.402 nan 8.290 nan 0.000 0.502 50 Y N -1.021 119.210 120.300 -0.116 0.000 2.335 50 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 50 Y C 1.407 177.257 175.900 -0.084 0.000 0.977 50 Y CA -1.217 56.835 58.100 -0.081 0.000 1.114 50 Y CB 1.473 39.890 38.460 -0.072 0.000 1.182 50 Y HN 0.107 nan 8.280 nan 0.000 0.463 51 R N -0.177 120.379 120.500 0.093 0.000 2.223 51 R HA 0.047 4.387 4.340 0.000 0.000 0.198 51 R C -0.336 176.000 176.300 0.061 0.000 0.984 51 R CA 0.080 56.206 56.100 0.042 0.000 1.018 51 R CB -0.290 30.023 30.300 0.020 0.000 0.945 51 R HN 0.462 nan 8.270 nan 0.000 0.479 52 N N 2.226 120.987 118.700 0.102 0.000 2.521 52 N HA 0.146 4.886 4.740 0.000 0.000 0.236 52 N C -0.392 175.178 175.510 0.100 0.000 1.067 52 N CA -0.535 52.575 53.050 0.100 0.000 0.939 52 N CB 1.213 39.769 38.487 0.114 0.000 1.201 52 N HN 0.061 nan 8.380 nan 0.000 0.511 53 V N -0.459 119.521 119.914 0.110 0.000 2.769 53 V HA 0.558 4.678 4.120 0.000 0.000 0.312 53 V C 0.394 176.656 176.094 0.280 0.000 1.058 53 V CA -1.319 61.092 62.300 0.185 0.000 0.952 53 V CB 1.401 33.286 31.823 0.103 0.000 1.019 53 V HN 0.384 nan 8.190 nan 0.000 0.445 54 L N 3.638 125.096 121.223 0.391 0.000 2.456 54 L HA 0.303 4.643 4.340 0.000 0.000 0.272 54 L C 1.204 178.286 176.870 0.354 0.000 1.189 54 L CA 0.256 55.269 54.840 0.288 0.000 0.846 54 L CB 1.165 43.357 42.059 0.222 0.000 1.111 54 L HN 1.089 nan 8.230 nan 0.000 0.475 55 S N 2.100 117.944 115.700 0.240 0.000 2.608 55 S HA 0.063 4.533 4.470 0.000 0.000 0.261 55 S C 0.878 175.547 174.600 0.116 0.000 1.314 55 S CA -0.766 57.548 58.200 0.190 0.000 0.992 55 S CB 0.988 64.241 63.200 0.088 0.000 0.935 55 S HN 0.555 nan 8.310 nan 0.000 0.564 56 L N 1.139 122.233 121.223 -0.215 0.000 2.012 56 L HA -0.090 4.250 4.340 0.000 0.000 0.210 56 L C 2.458 179.283 176.870 -0.074 0.000 1.073 56 L CA 2.076 56.642 54.840 -0.456 0.000 0.748 56 L CB -1.306 40.394 42.059 -0.597 0.000 0.891 56 L HN 0.973 nan 8.230 nan 0.000 0.431 57 K N -1.195 119.180 120.400 -0.042 0.000 2.001 57 K HA -0.229 4.091 4.320 0.000 0.000 0.214 57 K C 2.050 178.672 176.600 0.037 0.000 1.050 57 K CA 2.029 58.319 56.287 0.006 0.000 0.934 57 K CB -0.144 32.360 32.500 0.005 0.000 0.718 57 K HN 0.261 nan 8.250 nan 0.000 0.443 58 M N 0.131 119.764 119.600 0.055 0.000 2.065 58 M HA -0.159 4.321 4.480 0.000 0.000 0.259 58 M C 2.219 178.542 176.300 0.039 0.000 1.069 58 M CA 1.421 56.751 55.300 0.050 0.000 1.110 58 M CB -1.140 31.502 32.600 0.071 0.000 1.328 58 M HN 0.204 nan 8.290 nan 0.000 0.405 59 F N 0.961 120.873 119.950 -0.063 0.000 2.091 59 F HA -0.186 4.341 4.527 0.000 0.000 0.299 59 F C 2.218 177.952 175.800 -0.109 0.000 1.103 59 F CA 2.072 59.995 58.000 -0.128 0.000 1.228 59 F CB -0.801 38.126 39.000 -0.122 0.000 0.984 59 F HN 0.208 nan 8.300 nan 0.000 0.477 60 G N 1.067 109.952 108.800 0.142 0.000 2.446 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 60 G C 1.643 176.493 174.900 -0.085 0.000 1.168 60 G CA 1.283 46.409 45.100 0.043 0.000 0.771 60 G HN 0.603 nan 8.290 nan 0.000 0.551 61 L N -1.089 120.099 121.223 -0.059 0.000 2.141 61 L HA 0.271 4.611 4.340 0.000 0.000 0.209 61 L C 2.653 179.450 176.870 -0.121 0.000 1.094 61 L CA 1.493 56.297 54.840 -0.060 0.000 0.763 61 L CB -0.938 41.107 42.059 -0.023 0.000 0.908 61 L HN 0.108 nan 8.230 nan 0.000 0.437 62 G N 0.758 109.445 108.800 -0.189 0.000 2.402 62 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 62 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 62 G C 1.454 176.158 174.900 -0.326 0.000 1.162 62 G CA 0.780 45.745 45.100 -0.225 0.000 0.777 62 G HN 0.264 nan 8.290 nan 0.000 0.539 63 L N 2.261 123.172 121.223 -0.520 0.000 1.997 63 L HA -0.154 4.186 4.340 0.000 0.000 0.227 63 L C 0.642 177.228 176.870 -0.472 0.000 1.087 63 L CA 3.036 57.501 54.840 -0.625 0.000 0.797 63 L CB -1.244 40.367 42.059 -0.747 0.000 0.902 63 L HN 0.191 nan 8.230 nan 0.000 0.441 64 P HA -0.173 nan 4.420 nan 0.000 0.216 64 P C 1.980 179.220 177.300 -0.100 0.000 1.153 64 P CA 2.116 65.126 63.100 -0.149 0.000 0.858 64 P CB -0.090 31.633 31.700 0.038 0.000 0.789 65 V N -0.005 119.848 119.914 -0.102 0.000 2.244 65 V HA -0.225 3.895 4.120 0.000 0.000 0.244 65 V C 2.929 178.993 176.094 -0.050 0.000 1.042 65 V CA 2.177 64.444 62.300 -0.055 0.000 1.006 65 V CB -1.148 30.651 31.823 -0.039 0.000 0.641 65 V HN -0.002 nan 8.190 nan 0.000 0.446 66 M N -0.951 118.589 119.600 -0.100 0.000 2.213 66 M HA -0.150 4.330 4.480 0.000 0.000 0.263 66 M C 2.071 178.302 176.300 -0.116 0.000 1.062 66 M CA 1.470 56.718 55.300 -0.086 0.000 1.105 66 M CB -0.349 32.147 32.600 -0.173 0.000 1.385 66 M HN 0.222 nan 8.290 nan 0.000 0.417 67 L N 0.111 121.207 121.223 -0.211 0.000 2.046 67 L HA -0.200 4.140 4.340 0.000 0.000 0.208 67 L C 2.382 179.229 176.870 -0.039 0.000 1.077 67 L CA 1.822 56.541 54.840 -0.202 0.000 0.747 67 L CB -1.235 40.703 42.059 -0.202 0.000 0.896 67 L HN 0.203 nan 8.230 nan 0.000 0.432 68 K N 0.454 120.844 120.400 -0.017 0.000 2.097 68 K HA -0.180 4.140 4.320 0.000 0.000 0.206 68 K C 1.987 178.614 176.600 0.044 0.000 1.049 68 K CA 1.244 57.541 56.287 0.017 0.000 0.933 68 K CB -0.106 32.403 32.500 0.014 0.000 0.717 68 K HN 0.296 nan 8.250 nan 0.000 0.442 69 E N -1.376 118.864 120.200 0.067 0.000 2.160 69 E HA -0.185 4.165 4.350 0.000 0.000 0.195 69 E C 0.971 177.601 176.600 0.049 0.000 0.991 69 E CA 1.061 57.511 56.400 0.083 0.000 0.810 69 E CB -0.074 29.722 29.700 0.160 0.000 0.742 69 E HN 0.370 nan 8.360 nan 0.000 0.466 70 Y N -0.563 119.659 120.300 -0.130 0.000 2.490 70 Y HA 0.193 4.743 4.550 -0.000 0.000 0.281 70 Y C 1.385 177.236 175.900 -0.082 0.000 1.174 70 Y CA 0.508 58.529 58.100 -0.132 0.000 1.295 70 Y CB 0.760 39.086 38.460 -0.224 0.000 1.062 70 Y HN 0.057 nan 8.280 nan 0.000 0.522 71 G N 0.718 109.565 108.800 0.078 0.000 2.176 71 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 71 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 71 G C -0.212 174.705 174.900 0.029 0.000 1.024 71 G CA 0.071 45.195 45.100 0.039 0.000 0.755 71 G HN 0.270 nan 8.290 nan 0.000 0.507 72 L N -0.780 120.456 121.223 0.022 0.000 2.322 72 L HA 0.471 4.811 4.340 0.000 0.000 0.269 72 L C 0.231 177.107 176.870 0.009 0.000 1.012 72 L CA -0.969 53.871 54.840 0.000 0.000 0.815 72 L CB 1.766 43.803 42.059 -0.037 0.000 1.295 72 L HN 0.163 nan 8.230 nan 0.000 0.438 73 N N 0.965 119.674 118.700 0.017 0.000 2.527 73 N HA 0.194 4.934 4.740 0.000 0.000 0.236 73 N C -1.058 174.497 175.510 0.075 0.000 0.999 73 N CA -0.521 52.549 53.050 0.033 0.000 0.935 73 N CB 0.847 39.339 38.487 0.009 0.000 1.132 73 N HN 0.319 nan 8.380 nan 0.000 0.511 74 Y N 2.565 122.829 120.300 -0.060 0.000 2.497 74 Y HA 0.066 4.616 4.550 0.000 0.000 0.334 74 Y C -0.268 175.601 175.900 -0.051 0.000 1.199 74 Y CA -0.042 58.019 58.100 -0.065 0.000 1.425 74 Y CB 0.575 38.991 38.460 -0.072 0.000 1.291 74 Y HN 0.427 nan 8.280 nan 0.000 0.562 75 E N 6.159 126.059 120.200 -0.501 0.000 2.281 75 E HA 0.220 4.570 4.350 0.000 0.000 0.266 75 E C -1.127 175.058 176.600 -0.692 0.000 0.893 75 E CA -0.797 55.282 56.400 -0.534 0.000 0.798 75 E CB 1.749 31.316 29.700 -0.222 0.000 1.245 75 E HN 0.723 nan 8.360 nan 0.000 0.410 76 K N 1.683 121.657 120.400 -0.711 0.000 2.303 76 K HA 0.770 5.090 4.320 0.000 0.000 0.233 76 K C -0.055 176.373 176.600 -0.286 0.000 1.046 76 K CA -1.054 54.954 56.287 -0.466 0.000 0.895 76 K CB 2.610 34.845 32.500 -0.442 0.000 1.220 76 K HN 0.382 nan 8.250 nan 0.000 0.470 77 R N 1.074 121.423 120.500 -0.251 0.000 2.764 77 R HA 0.126 4.466 4.340 0.000 0.000 0.250 77 R C -1.567 174.645 176.300 -0.147 0.000 1.122 77 R CA -0.559 55.444 56.100 -0.162 0.000 1.022 77 R CB 0.888 31.139 30.300 -0.083 0.000 1.266 77 R HN 0.841 nan 8.270 nan 0.000 0.454 78 H N 2.447 121.529 119.070 0.021 0.000 2.652 78 H HA 0.292 4.848 4.556 -0.000 0.000 0.349 78 H C 0.224 175.585 175.328 0.055 0.000 1.099 78 H CA 1.015 57.089 56.048 0.043 0.000 1.417 78 H CB 1.753 31.531 29.762 0.027 0.000 1.457 78 H HN 0.764 nan 8.280 nan 0.000 0.568 79 T N -1.211 113.458 114.554 0.192 0.000 2.792 79 T HA 0.177 4.527 4.350 0.000 0.000 0.303 79 T C 1.047 175.812 174.700 0.109 0.000 1.310 79 T CA -1.069 61.118 62.100 0.145 0.000 1.007 79 T CB 2.327 71.301 68.868 0.177 0.000 1.335 79 T HN 0.379 nan 8.240 nan 0.000 0.504 80 K N 0.370 120.817 120.400 0.078 0.000 2.044 80 K HA -0.114 4.206 4.320 0.000 0.000 0.210 80 K C 1.982 178.590 176.600 0.013 0.000 1.049 80 K CA 2.095 58.407 56.287 0.041 0.000 0.927 80 K CB -0.479 32.041 32.500 0.034 0.000 0.713 80 K HN 0.616 nan 8.250 nan 0.000 0.443 81 Q N -0.666 119.135 119.800 0.003 0.000 2.472 81 Q HA 0.240 4.580 4.340 0.000 0.000 0.208 81 Q C 0.387 176.267 176.000 -0.201 0.000 0.958 81 Q CA 0.648 56.362 55.803 -0.147 0.000 0.932 81 Q CB 0.696 29.275 28.738 -0.264 0.000 1.007 81 Q HN 0.443 nan 8.270 nan 0.000 0.508 82 G N -0.345 108.459 108.800 0.007 0.000 2.408 82 G HA2 -0.142 3.818 3.960 0.000 0.000 0.682 82 G HA3 -0.142 3.818 3.960 0.000 0.000 0.682 82 G C -1.050 173.979 174.900 0.215 0.000 1.303 82 G CA -1.062 44.085 45.100 0.079 0.000 0.966 82 G HN 0.091 nan 8.290 nan 0.000 0.560 83 I N 1.375 122.053 120.570 0.180 0.000 2.662 83 I HA 0.175 4.345 4.170 0.000 0.000 0.285 83 I C 0.894 177.147 176.117 0.227 0.000 1.161 83 I CA 0.633 61.994 61.300 0.101 0.000 1.415 83 I CB 0.944 38.955 38.000 0.019 0.000 1.385 83 I HN 0.619 nan 8.210 nan 0.000 0.552 84 Q N 6.242 126.116 119.800 0.123 0.000 2.312 84 Q HA 0.438 4.778 4.340 0.000 0.000 0.263 84 Q C -0.328 175.624 176.000 -0.079 0.000 0.995 84 Q CA -0.779 55.007 55.803 -0.029 0.000 0.853 84 Q CB 1.803 30.402 28.738 -0.233 0.000 1.300 84 Q HN 0.751 nan 8.270 nan 0.000 0.448 85 T N -0.144 114.374 114.554 -0.060 0.000 2.893 85 T HA 0.348 4.698 4.350 0.000 0.000 0.279 85 T C 0.470 175.140 174.700 -0.050 0.000 0.991 85 T CA -0.631 61.475 62.100 0.010 0.000 0.950 85 T CB 0.606 69.602 68.868 0.214 0.000 1.223 85 T HN 0.767 nan 8.240 nan 0.000 0.585 86 N N 0.351 119.048 118.700 -0.005 0.000 2.389 86 N HA 0.210 4.950 4.740 0.000 0.000 0.260 86 N C -0.717 174.796 175.510 0.005 0.000 1.191 86 N CA -0.466 52.568 53.050 -0.027 0.000 0.885 86 N CB -0.478 37.984 38.487 -0.041 0.000 1.162 86 N HN 0.604 nan 8.380 nan 0.000 0.512 87 L N -0.068 121.167 121.223 0.020 0.000 2.342 87 L HA 0.638 4.978 4.340 0.000 0.000 0.271 87 L C -0.300 176.572 176.870 0.003 0.000 1.008 87 L CA -0.557 54.290 54.840 0.012 0.000 0.818 87 L CB 2.151 44.225 42.059 0.025 0.000 1.296 87 L HN -0.031 nan 8.230 nan 0.000 0.427 88 T N 1.006 115.560 114.554 -0.001 0.000 2.883 88 T HA 0.517 4.867 4.350 0.000 0.000 0.301 88 T C -0.479 174.231 174.700 0.017 0.000 1.158 88 T CA -0.791 61.321 62.100 0.020 0.000 1.007 88 T CB 1.781 70.663 68.868 0.023 0.000 1.186 88 T HN 0.261 nan 8.240 nan 0.000 0.499 89 L N 2.113 123.360 121.223 0.041 0.000 2.367 89 L HA 0.346 4.686 4.340 0.000 0.000 0.275 89 L C 0.739 177.561 176.870 -0.080 0.000 1.129 89 L CA -0.572 54.273 54.840 0.009 0.000 0.839 89 L CB 0.311 42.359 42.059 -0.018 0.000 1.133 89 L HN 0.506 nan 8.230 nan 0.000 0.453 90 K N 2.029 122.402 120.400 -0.046 0.000 2.187 90 K HA 0.021 4.341 4.320 0.000 0.000 0.247 90 K C 0.719 177.187 176.600 -0.222 0.000 1.019 90 K CA -0.448 55.803 56.287 -0.059 0.000 0.893 90 K CB 0.634 33.129 32.500 -0.008 0.000 1.025 90 K HN 0.410 nan 8.250 nan 0.000 0.500 91 E N 1.441 121.584 120.200 -0.096 0.000 2.077 91 E HA -0.197 4.153 4.350 0.000 0.000 0.193 91 E C 1.548 178.093 176.600 -0.092 0.000 0.989 91 E CA 1.313 57.679 56.400 -0.055 0.000 0.800 91 E CB -0.040 29.785 29.700 0.208 0.000 0.746 91 E HN 0.517 nan 8.360 nan 0.000 0.452 92 E N 0.710 120.922 120.200 0.020 0.000 2.233 92 E HA -0.213 4.137 4.350 0.000 0.000 0.199 92 E C 1.855 178.546 176.600 0.151 0.000 1.004 92 E CA 1.235 57.708 56.400 0.122 0.000 0.819 92 E CB -0.637 29.147 29.700 0.140 0.000 0.738 92 E HN 0.128 nan 8.360 nan 0.000 0.478 93 S N 1.025 116.736 115.700 0.019 0.000 2.359 93 S HA -0.168 4.302 4.470 0.000 0.000 0.224 93 S C 1.921 176.122 174.600 -0.666 0.000 1.035 93 S CA 1.442 59.441 58.200 -0.335 0.000 1.018 93 S CB -0.720 62.227 63.200 -0.422 0.000 0.876 93 S HN 0.408 nan 8.310 nan 0.000 0.448 94 Y N 1.518 121.666 120.300 -0.252 0.000 2.114 94 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 94 Y C 2.870 178.650 175.900 -0.200 0.000 1.165 94 Y CA 0.786 58.744 58.100 -0.235 0.000 1.148 94 Y CB -0.810 37.583 38.460 -0.111 0.000 0.972 94 Y HN 0.393 nan 8.280 nan 0.000 0.504 95 G N -0.907 107.918 108.800 0.042 0.000 2.492 95 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 95 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 95 G C 0.827 175.729 174.900 0.003 0.000 1.147 95 G CA 0.866 45.984 45.100 0.029 0.000 0.809 95 G HN 0.267 nan 8.290 nan 0.000 0.533 96 D N -0.130 120.276 120.400 0.010 0.000 2.075 96 D HA -0.048 4.592 4.640 0.000 0.000 0.196 96 D C 2.140 178.482 176.300 0.070 0.000 0.985 96 D CA 1.542 55.615 54.000 0.123 0.000 0.834 96 D CB -0.103 40.957 40.800 0.432 0.000 0.987 96 D HN 0.661 nan 8.370 nan 0.000 0.452 97 W N -0.985 120.271 121.300 -0.073 0.000 2.926 97 W HA 0.331 4.991 4.660 -0.000 0.000 0.221 97 W C -0.196 176.242 176.519 -0.135 0.000 1.030 97 W CA -0.527 56.733 57.345 -0.143 0.000 1.330 97 W CB -0.537 28.776 29.460 -0.245 0.000 0.787 97 W HN -0.172 nan 8.180 nan 0.000 0.736 98 L N 5.567 126.193 121.223 -0.994 0.000 2.667 98 L HA 0.172 4.512 4.340 0.000 0.000 0.278 98 L C -2.016 174.698 176.870 -0.261 0.000 1.217 98 L CA -0.933 53.504 54.840 -0.671 0.000 0.935 98 L CB -0.309 41.366 42.059 -0.640 0.000 1.193 98 L HN -0.326 nan 8.230 nan 0.000 0.493 99 P HA 0.212 nan 4.420 nan 0.000 0.266 99 P C -0.524 176.755 177.300 -0.035 0.000 1.195 99 P CA 0.257 63.293 63.100 -0.105 0.000 0.768 99 P CB 0.365 31.999 31.700 -0.111 0.000 0.838 100 K N 0.000 120.386 120.400 -0.024 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 100 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543