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 1oyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXRLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.138 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 0.617 121.979 121.223 0.231 0.000 2.349 2 L HA 0.038 4.377 4.340 -0.002 0.000 0.220 2 L C 1.893 178.899 176.870 0.226 0.000 1.130 2 L CA 1.204 56.247 54.840 0.338 0.000 0.791 2 L CB -0.487 41.774 42.059 0.338 0.000 0.918 2 L HN 0.775 nan 8.230 nan 0.000 0.444 3 L N -1.092 120.204 121.223 0.122 0.000 2.156 3 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 3 L C 2.303 179.218 176.870 0.074 0.000 1.095 3 L CA 1.505 56.390 54.840 0.075 0.000 0.770 3 L CB -0.518 41.559 42.059 0.030 0.000 0.914 3 L HN 0.239 nan 8.230 nan 0.000 0.439 4 E N -1.952 118.276 120.200 0.047 0.000 2.086 4 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 4 E C 1.882 178.643 176.600 0.268 0.000 0.975 4 E CA 0.526 56.983 56.400 0.094 0.000 0.813 4 E CB -0.308 29.232 29.700 -0.266 0.000 0.768 4 E HN 0.266 nan 8.360 nan 0.000 0.457 5 F N 1.024 121.047 119.950 0.121 0.000 2.126 5 F HA -0.057 4.468 4.527 -0.002 0.000 0.299 5 F C 2.039 177.882 175.800 0.072 0.000 1.096 5 F CA 1.764 59.838 58.000 0.123 0.000 1.255 5 F CB -0.805 38.301 39.000 0.177 0.000 0.997 5 F HN 0.059 nan 8.300 nan 0.000 0.479 6 G N -0.218 108.585 108.800 0.005 0.000 2.422 6 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 6 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 6 G C 1.818 176.692 174.900 -0.043 0.000 1.140 6 G CA 0.703 45.735 45.100 -0.113 0.000 0.775 6 G HN 0.386 nan 8.290 nan 0.000 0.545 7 K N -0.151 120.283 120.400 0.057 0.000 2.057 7 K HA 0.019 4.338 4.320 -0.002 0.000 0.206 7 K C 2.595 179.258 176.600 0.106 0.000 1.050 7 K CA 0.951 57.299 56.287 0.101 0.000 0.935 7 K CB -0.213 32.393 32.500 0.177 0.000 0.715 7 K HN 0.312 nan 8.250 nan 0.000 0.439 8 M N 0.614 120.274 119.600 0.101 0.000 2.117 8 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 8 M C 2.165 178.442 176.300 -0.039 0.000 1.065 8 M CA 1.502 56.812 55.300 0.018 0.000 1.114 8 M CB -0.394 32.153 32.600 -0.088 0.000 1.361 8 M HN 0.125 nan 8.290 nan 0.000 0.408 9 I N 0.370 120.865 120.570 -0.125 0.000 2.163 9 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 9 I C 2.501 178.568 176.117 -0.083 0.000 1.085 9 I CA 1.140 62.338 61.300 -0.170 0.000 1.347 9 I CB -0.487 37.303 38.000 -0.349 0.000 1.044 9 I HN 0.281 nan 8.210 nan 0.000 0.408 10 L N 0.848 122.041 121.223 -0.051 0.000 2.131 10 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 10 L C 2.245 179.116 176.870 0.001 0.000 1.092 10 L CA 1.801 56.632 54.840 -0.016 0.000 0.759 10 L CB -0.561 41.497 42.059 -0.002 0.000 0.903 10 L HN 0.188 nan 8.230 nan 0.000 0.435 11 E N -0.760 119.450 120.200 0.018 0.000 2.028 11 E HA -0.158 4.190 4.350 -0.002 0.000 0.190 11 E C 1.966 178.577 176.600 0.018 0.000 0.984 11 E CA 1.192 57.612 56.400 0.034 0.000 0.800 11 E CB -0.046 29.700 29.700 0.077 0.000 0.758 11 E HN 0.476 nan 8.360 nan 0.000 0.448 12 E N -0.251 119.952 120.200 0.005 0.000 2.208 12 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 12 E C 2.085 178.686 176.600 0.001 0.000 0.988 12 E CA 1.548 57.947 56.400 -0.000 0.000 0.828 12 E CB 0.118 29.809 29.700 -0.016 0.000 0.763 12 E HN 0.359 nan 8.360 nan 0.000 0.478 13 T N -2.913 111.639 114.554 -0.003 0.000 2.978 13 T HA 0.381 4.730 4.350 -0.002 0.000 0.248 13 T C 0.987 175.672 174.700 -0.024 0.000 1.018 13 T CA 0.722 62.820 62.100 -0.002 0.000 1.026 13 T CB 0.751 69.638 68.868 0.031 0.000 1.032 13 T HN 0.260 nan 8.240 nan 0.000 0.485 17 L N 1.749 122.969 121.223 -0.005 0.000 2.349 17 L HA 0.286 4.625 4.340 -0.002 0.000 0.275 17 L C 1.627 178.520 176.870 0.039 0.000 1.115 17 L CA 0.064 54.911 54.840 0.011 0.000 0.820 17 L CB 1.321 43.387 42.059 0.011 0.000 1.135 17 L HN 0.999 nan 8.230 nan 0.000 0.445 18 A N 4.817 127.648 122.820 0.017 0.000 1.917 18 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 18 A C 1.023 178.643 177.584 0.060 0.000 1.182 18 A CA 1.239 53.284 52.037 0.013 0.000 0.633 18 A CB -0.439 18.514 19.000 -0.079 0.000 0.819 18 A HN 0.589 nan 8.150 nan 0.000 0.448 19 I N -0.294 120.317 120.570 0.069 0.000 2.331 19 I HA 0.334 4.503 4.170 -0.002 0.000 0.292 19 I C -1.726 174.428 176.117 0.061 0.000 0.998 19 I CA -1.064 60.293 61.300 0.095 0.000 1.267 19 I CB 1.873 39.954 38.000 0.135 0.000 1.386 19 I HN 0.138 nan 8.210 nan 0.000 0.476 20 P HA -0.227 nan 4.420 nan 0.000 0.535 20 P C 1.226 178.535 177.300 0.014 0.000 0.602 20 P CA 1.058 64.183 63.100 0.043 0.000 2.509 20 P CB -0.855 30.864 31.700 0.032 0.000 1.141 21 S N -2.018 113.663 115.700 -0.031 0.000 2.408 21 S HA -0.240 4.228 4.470 -0.002 0.000 0.241 21 S C 1.322 175.697 174.600 -0.374 0.000 1.080 21 S CA 2.430 60.528 58.200 -0.170 0.000 1.109 21 S CB -0.734 62.303 63.200 -0.272 0.000 0.966 21 S HN 0.364 nan 8.310 nan 0.000 0.449 22 Y N -0.228 120.002 120.300 -0.116 0.000 2.682 22 Y HA 0.290 4.838 4.550 -0.003 0.000 0.251 22 Y C 1.752 177.539 175.900 -0.189 0.000 1.172 22 Y CA -0.035 57.922 58.100 -0.237 0.000 1.186 22 Y CB 0.404 38.552 38.460 -0.520 0.000 1.216 22 Y HN 0.298 nan 8.280 nan 0.000 0.540 23 S N -1.641 114.046 115.700 -0.023 0.000 2.511 23 S HA 0.082 4.550 4.470 -0.002 0.000 0.214 23 S C 0.824 175.364 174.600 -0.099 0.000 0.997 23 S CA 0.347 58.456 58.200 -0.152 0.000 0.908 23 S CB -0.033 63.154 63.200 -0.022 0.000 0.803 23 S HN 0.144 nan 8.310 nan 0.000 0.504 24 S N 0.067 115.770 115.700 0.005 0.000 2.694 24 S HA 0.378 4.846 4.470 -0.002 0.000 0.232 24 S C -0.974 173.649 174.600 0.038 0.000 1.017 24 S CA -0.654 57.563 58.200 0.029 0.000 1.139 24 S CB -0.565 62.666 63.200 0.052 0.000 1.247 24 S HN 0.399 nan 8.310 nan 0.000 0.452 25 Y N 2.322 122.565 120.300 -0.094 0.000 2.328 25 Y HA 0.593 5.142 4.550 -0.002 0.000 0.337 25 Y C 0.817 176.642 175.900 -0.124 0.000 0.966 25 Y CA 0.827 58.846 58.100 -0.135 0.000 1.136 25 Y CB 0.741 39.062 38.460 -0.231 0.000 1.170 25 Y HN 0.794 nan 8.280 nan 0.000 0.470 26 G N 2.982 111.561 108.800 -0.368 0.000 2.569 26 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.259 26 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.259 26 G C 0.568 175.420 174.900 -0.080 0.000 1.263 26 G CA -0.114 44.785 45.100 -0.335 0.000 0.928 26 G HN 0.822 nan 8.290 nan 0.000 0.572 27 c N -0.849 117.722 118.600 -0.047 0.000 2.696 27 c HA 0.476 5.045 4.570 -0.002 0.000 0.264 27 c C 1.628 175.510 174.090 -0.347 0.000 1.288 27 c CA 1.203 57.450 56.329 -0.136 0.000 1.717 27 c CB -1.292 41.130 42.510 -0.146 0.000 1.893 27 c HN 0.491 nan 8.230 nan 0.000 0.577 28 Y N -2.042 118.294 120.300 0.061 0.000 2.437 28 Y HA 0.225 4.773 4.550 -0.003 0.000 0.266 28 Y C 1.305 177.236 175.900 0.052 0.000 1.077 28 Y CA -0.414 57.740 58.100 0.090 0.000 1.235 28 Y CB -0.185 38.375 38.460 0.168 0.000 1.303 28 Y HN 0.061 nan 8.280 nan 0.000 0.536 29 c N 2.542 121.256 118.600 0.191 0.000 2.492 29 c HA 0.668 5.237 4.570 -0.002 0.000 0.362 29 c C 1.199 175.229 174.090 -0.100 0.000 1.207 29 c CA 0.542 56.925 56.329 0.089 0.000 1.626 29 c CB -1.420 41.172 42.510 0.137 0.000 2.239 29 c HN 0.791 nan 8.230 nan 0.000 0.547 30 G N 2.354 110.958 108.800 -0.326 0.000 2.366 30 G HA2 0.040 3.999 3.960 -0.002 0.000 0.190 30 G HA3 0.040 3.999 3.960 -0.002 0.000 0.190 30 G C -0.173 174.216 174.900 -0.852 0.000 1.299 30 G CA -0.266 44.379 45.100 -0.757 0.000 1.056 30 G HN 0.412 nan 8.290 nan 0.000 0.468 31 W N 0.600 121.969 121.300 0.115 0.000 2.968 31 W HA 0.263 4.921 4.660 -0.004 0.000 0.253 31 W C 2.281 178.845 176.519 0.076 0.000 1.150 31 W CA 0.867 58.276 57.345 0.107 0.000 1.463 31 W CB -0.435 29.083 29.460 0.097 0.000 0.906 31 W HN 0.829 nan 8.180 nan 0.000 0.650 32 G N 1.303 110.223 108.800 0.200 0.000 2.505 32 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.220 32 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.220 32 G C 1.243 176.159 174.900 0.027 0.000 1.145 32 G CA 1.389 46.549 45.100 0.100 0.000 0.761 32 G HN 0.363 nan 8.290 nan 0.000 0.571 33 G N -0.182 108.581 108.800 -0.061 0.000 2.296 33 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.263 33 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.263 33 G C -0.118 174.631 174.900 -0.252 0.000 0.887 33 G CA 0.882 45.880 45.100 -0.169 0.000 1.318 33 G HN 0.712 nan 8.290 nan 0.000 0.403 34 K N -0.039 120.027 120.400 -0.557 0.000 2.532 34 K HA 0.718 5.037 4.320 -0.002 0.000 0.265 34 K C 0.622 177.070 176.600 -0.253 0.000 0.948 34 K CA -0.186 55.951 56.287 -0.249 0.000 0.842 34 K CB 2.200 34.645 32.500 -0.091 0.000 1.392 34 K HN 1.762 nan 8.250 nan 0.000 0.436 35 G N 0.595 109.407 108.800 0.021 0.000 2.568 35 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.222 35 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.222 35 G C -0.890 174.140 174.900 0.218 0.000 1.321 35 G CA -0.645 44.506 45.100 0.085 0.000 0.893 35 G HN 0.474 nan 8.290 nan 0.000 0.569 36 T N 3.479 118.117 114.554 0.140 0.000 2.794 36 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 36 T C -2.292 172.463 174.700 0.092 0.000 0.987 36 T CA -0.486 61.655 62.100 0.068 0.000 0.993 36 T CB 1.764 70.627 68.868 -0.008 0.000 0.939 36 T HN 0.512 nan 8.240 nan 0.000 0.449 37 P HA 0.030 nan 4.420 nan 0.000 0.264 37 P C 0.668 177.917 177.300 -0.085 0.000 1.179 37 P CA 0.023 63.118 63.100 -0.009 0.000 0.763 37 P CB 0.593 32.179 31.700 -0.189 0.000 0.806 38 K N 1.593 121.881 120.400 -0.186 0.000 2.323 38 K HA 0.063 4.381 4.320 -0.002 0.000 0.197 38 K C 0.444 176.814 176.600 -0.384 0.000 1.043 38 K CA 0.866 56.947 56.287 -0.342 0.000 0.997 38 K CB 0.077 32.156 32.500 -0.701 0.000 0.807 38 K HN 0.651 nan 8.250 nan 0.000 0.497 39 D N -2.414 117.796 120.400 -0.316 0.000 2.713 39 D HA 0.167 4.806 4.640 -0.002 0.000 0.306 39 D C 0.587 176.842 176.300 -0.074 0.000 1.299 39 D CA -0.117 53.766 54.000 -0.195 0.000 0.823 39 D CB 0.315 40.958 40.800 -0.262 0.000 1.353 39 D HN -0.163 nan 8.370 nan 0.000 0.447 40 A N 0.130 122.939 122.820 -0.019 0.000 1.896 40 A HA -0.221 4.097 4.320 -0.002 0.000 0.220 40 A C 1.986 179.607 177.584 0.063 0.000 1.206 40 A CA 3.285 55.337 52.037 0.025 0.000 0.647 40 A CB -1.564 17.463 19.000 0.045 0.000 0.828 40 A HN 0.664 nan 8.150 nan 0.000 0.455 41 T N -0.720 113.873 114.554 0.065 0.000 2.788 41 T HA -0.120 4.228 4.350 -0.002 0.000 0.268 41 T C 1.706 176.486 174.700 0.135 0.000 1.044 41 T CA 1.517 63.677 62.100 0.100 0.000 1.139 41 T CB -0.394 68.383 68.868 -0.152 0.000 0.867 41 T HN 0.540 nan 8.240 nan 0.000 0.454 42 D N 0.844 121.303 120.400 0.098 0.000 2.144 42 D HA -0.029 4.609 4.640 -0.002 0.000 0.200 42 D C 2.348 178.735 176.300 0.145 0.000 0.978 42 D CA 0.866 54.953 54.000 0.145 0.000 0.833 42 D CB -0.023 40.795 40.800 0.029 0.000 0.961 42 D HN 0.279 nan 8.370 nan 0.000 0.470 43 R N -0.522 120.024 120.500 0.077 0.000 2.115 43 R HA -0.044 4.295 4.340 -0.002 0.000 0.230 43 R C 2.573 178.948 176.300 0.124 0.000 1.111 43 R CA 0.946 57.092 56.100 0.076 0.000 0.976 43 R CB -0.470 29.841 30.300 0.019 0.000 0.870 43 R HN 0.281 nan 8.270 nan 0.000 0.445 44 c N -0.087 118.587 118.600 0.122 0.000 2.413 44 c HA -0.159 4.410 4.570 -0.002 0.000 0.276 44 c C 2.910 177.046 174.090 0.078 0.000 1.248 44 c CA 0.335 56.698 56.329 0.056 0.000 1.742 44 c CB -0.844 41.700 42.510 0.058 0.000 2.017 44 c HN 0.614 nan 8.230 nan 0.000 0.481 45 c N -0.050 118.694 118.600 0.240 0.000 2.440 45 c HA -0.099 4.469 4.570 -0.002 0.000 0.278 45 c C 2.430 176.604 174.090 0.140 0.000 1.295 45 c CA 0.880 57.358 56.329 0.249 0.000 1.738 45 c CB -1.652 41.053 42.510 0.325 0.000 1.987 45 c HN 0.688 nan 8.230 nan 0.000 0.492 46 F N 1.633 121.534 119.950 -0.082 0.000 2.102 46 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 46 F C 2.222 177.901 175.800 -0.201 0.000 1.105 46 F CA 1.663 59.463 58.000 -0.334 0.000 1.239 46 F CB -0.600 38.031 39.000 -0.615 0.000 0.991 46 F HN 0.013 nan 8.300 nan 0.000 0.474 47 V N 0.661 120.453 119.914 -0.203 0.000 2.407 47 V HA -0.326 3.792 4.120 -0.002 0.000 0.248 47 V C 2.597 178.514 176.094 -0.294 0.000 1.055 47 V CA 2.310 64.443 62.300 -0.278 0.000 1.049 47 V CB -1.038 30.734 31.823 -0.084 0.000 0.662 47 V HN 0.552 nan 8.190 nan 0.000 0.455 48 H N 1.345 120.228 119.070 -0.311 0.000 2.321 48 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 48 H C 2.089 177.139 175.328 -0.463 0.000 1.087 48 H CA 2.239 58.053 56.048 -0.390 0.000 1.319 48 H CB -0.019 29.510 29.762 -0.389 0.000 1.379 48 H HN 0.744 nan 8.280 nan 0.000 0.501 49 D N -0.711 119.445 120.400 -0.407 0.000 2.363 49 D HA -0.055 4.584 4.640 -0.002 0.000 0.220 49 D C 2.020 178.135 176.300 -0.308 0.000 0.994 49 D CA 0.420 54.186 54.000 -0.391 0.000 0.890 49 D CB -0.672 40.054 40.800 -0.123 0.000 0.906 49 D HN 0.180 nan 8.370 nan 0.000 0.530 50 c N -0.664 117.679 118.600 -0.428 0.000 2.450 50 c HA -0.012 4.557 4.570 -0.002 0.000 0.279 50 c C 2.830 176.770 174.090 -0.251 0.000 1.335 50 c CA 0.095 56.196 56.329 -0.381 0.000 1.749 50 c CB -1.056 41.127 42.510 -0.545 0.000 1.963 50 c HN 0.683 nan 8.230 nan 0.000 0.501 51 c N -0.173 118.253 118.600 -0.290 0.000 2.446 51 c HA -0.108 4.461 4.570 -0.002 0.000 0.277 51 c C 2.558 176.598 174.090 -0.083 0.000 1.275 51 c CA 0.918 57.122 56.329 -0.208 0.000 1.727 51 c CB -1.442 40.902 42.510 -0.277 0.000 2.010 51 c HN 0.658 nan 8.230 nan 0.000 0.486 52 Y N 1.216 121.309 120.300 -0.344 0.000 2.421 52 Y HA 0.076 4.624 4.550 -0.003 0.000 0.292 52 Y C 2.550 178.355 175.900 -0.158 0.000 1.136 52 Y CA 1.050 58.997 58.100 -0.256 0.000 1.255 52 Y CB -1.330 36.977 38.460 -0.254 0.000 0.991 52 Y HN 0.438 nan 8.280 nan 0.000 0.552 53 G N -0.218 108.582 108.800 -0.000 0.000 2.408 53 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.217 53 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.217 53 G C 1.410 176.289 174.900 -0.036 0.000 1.150 53 G CA 0.691 45.776 45.100 -0.024 0.000 0.776 53 G HN 0.464 nan 8.290 nan 0.000 0.542 54 N N 0.077 118.746 118.700 -0.052 0.000 2.573 54 N HA 0.050 4.788 4.740 -0.002 0.000 0.187 54 N C 0.422 175.902 175.510 -0.050 0.000 1.107 54 N CA -0.059 52.961 53.050 -0.050 0.000 0.918 54 N CB -0.021 38.431 38.487 -0.059 0.000 0.966 54 N HN 0.258 nan 8.380 nan 0.000 0.448 55 L N 1.014 122.203 121.223 -0.057 0.000 3.048 55 L HA 0.385 4.723 4.340 -0.002 0.000 0.234 55 L C -2.371 174.459 176.870 -0.068 0.000 1.318 55 L CA -1.678 53.118 54.840 -0.073 0.000 1.109 55 L CB -0.122 41.867 42.059 -0.116 0.000 1.480 55 L HN -0.213 nan 8.230 nan 0.000 0.495 68 P HA -0.271 nan 4.420 nan 0.000 0.216 68 P C 1.295 178.512 177.300 -0.138 0.000 1.150 68 P CA 1.270 64.128 63.100 -0.403 0.000 0.843 68 P CB 0.298 31.226 31.700 -1.287 0.000 0.787 69 K N 0.032 120.405 120.400 -0.045 0.000 2.113 69 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 69 K C 1.502 178.150 176.600 0.080 0.000 1.047 69 K CA 2.378 58.723 56.287 0.096 0.000 0.928 69 K CB -0.244 32.314 32.500 0.097 0.000 0.716 69 K HN 0.249 nan 8.250 nan 0.000 0.446 70 S N -1.392 114.327 115.700 0.031 0.000 2.663 70 S HA 0.036 4.504 4.470 -0.002 0.000 0.247 70 S C -0.004 174.603 174.600 0.012 0.000 1.074 70 S CA -0.321 57.895 58.200 0.026 0.000 0.955 70 S CB -0.116 63.095 63.200 0.019 0.000 0.901 70 S HN 0.311 nan 8.310 nan 0.000 0.505 71 D N 3.669 124.075 120.400 0.010 0.000 2.472 71 D HA 0.067 4.705 4.640 -0.002 0.000 0.248 71 D C 0.055 176.370 176.300 0.025 0.000 1.174 71 D CA 0.286 54.297 54.000 0.019 0.000 0.883 71 D CB 0.488 41.303 40.800 0.025 0.000 1.149 71 D HN 0.326 nan 8.370 nan 0.000 0.488 72 R N 3.227 123.721 120.500 -0.009 0.000 2.404 72 R HA 0.438 4.777 4.340 -0.002 0.000 0.291 72 R C -0.307 175.991 176.300 -0.003 0.000 1.025 72 R CA -0.782 55.262 56.100 -0.093 0.000 0.991 72 R CB 0.633 30.872 30.300 -0.102 0.000 1.053 72 R HN 0.483 nan 8.270 nan 0.000 0.479 73 Y N -1.293 119.048 120.300 0.069 0.000 2.659 73 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 73 Y C -0.743 175.215 175.900 0.096 0.000 1.064 73 Y CA -1.575 56.568 58.100 0.071 0.000 1.141 73 Y CB 1.251 39.755 38.460 0.074 0.000 1.316 73 Y HN 0.296 nan 8.280 nan 0.000 0.509 74 K N 0.875 121.501 120.400 0.375 0.000 2.316 74 K HA 0.498 4.817 4.320 -0.002 0.000 0.251 74 K C -1.794 175.026 176.600 0.368 0.000 0.934 74 K CA -0.876 55.560 56.287 0.248 0.000 0.802 74 K CB 2.362 34.920 32.500 0.096 0.000 1.171 74 K HN 0.840 nan 8.250 nan 0.000 0.426 75 Y N -0.294 120.125 120.300 0.198 0.000 2.644 75 Y HA 0.643 5.193 4.550 0.002 0.000 0.338 75 Y C -1.272 174.683 175.900 0.091 0.000 1.119 75 Y CA -1.160 57.027 58.100 0.146 0.000 1.060 75 Y CB 1.662 40.237 38.460 0.191 0.000 1.294 75 Y HN 0.555 nan 8.280 nan 0.000 0.472 76 K N 1.125 121.633 120.400 0.180 0.000 2.615 76 K HA 0.538 4.857 4.320 -0.002 0.000 0.291 76 K C -1.921 174.778 176.600 0.166 0.000 1.017 76 K CA -0.980 55.328 56.287 0.035 0.000 0.882 76 K CB 2.037 34.534 32.500 -0.006 0.000 1.522 76 K HN 0.971 nan 8.250 nan 0.000 0.412 77 R N 0.607 121.169 120.500 0.103 0.000 2.540 77 R HA 0.613 4.951 4.340 -0.002 0.000 0.287 77 R C -0.856 175.479 176.300 0.057 0.000 0.980 77 R CA -1.004 55.156 56.100 0.099 0.000 0.966 77 R CB 1.900 32.253 30.300 0.088 0.000 1.106 77 R HN 0.337 nan 8.270 nan 0.000 0.480 78 V N 3.765 123.709 119.914 0.049 0.000 2.488 78 V HA 0.137 4.255 4.120 -0.002 0.000 0.293 78 V C -0.600 175.510 176.094 0.026 0.000 1.027 78 V CA -0.981 61.338 62.300 0.032 0.000 0.862 78 V CB 1.522 33.362 31.823 0.029 0.000 1.008 78 V HN 0.882 nan 8.190 nan 0.000 0.428 79 N N 4.036 122.748 118.700 0.021 0.000 2.725 79 N HA -0.214 4.525 4.740 -0.002 0.000 0.251 79 N C 1.261 176.782 175.510 0.020 0.000 1.031 79 N CA 1.542 54.602 53.050 0.016 0.000 0.720 79 N CB -1.010 37.484 38.487 0.012 0.000 0.930 79 N HN 1.565 nan 8.380 nan 0.000 0.543 80 G N -2.260 106.556 108.800 0.026 0.000 2.189 80 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.267 80 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.267 80 G C 0.273 175.194 174.900 0.035 0.000 0.975 80 G CA 1.131 46.249 45.100 0.030 0.000 0.644 80 G HN 1.222 nan 8.290 nan 0.000 0.537 81 A N -0.344 122.497 122.820 0.034 0.000 2.303 81 A HA 0.799 5.117 4.320 -0.002 0.000 0.317 81 A C 0.370 177.986 177.584 0.054 0.000 1.149 81 A CA -0.608 51.447 52.037 0.031 0.000 0.822 81 A CB 0.706 19.715 19.000 0.016 0.000 1.131 81 A HN 0.683 nan 8.150 nan 0.000 0.493 82 I N 1.544 122.139 120.570 0.042 0.000 2.556 82 I HA 0.265 4.434 4.170 -0.002 0.000 0.284 82 I C -0.493 175.656 176.117 0.053 0.000 1.114 82 I CA 0.305 61.644 61.300 0.065 0.000 1.418 82 I CB 0.954 38.923 38.000 -0.052 0.000 1.394 82 I HN 0.245 nan 8.210 nan 0.000 0.552 83 V N 6.049 126.034 119.914 0.118 0.000 2.623 83 V HA 0.214 4.332 4.120 -0.002 0.000 0.304 83 V C -0.518 175.648 176.094 0.120 0.000 1.054 83 V CA -0.736 61.611 62.300 0.079 0.000 0.882 83 V CB 1.844 33.706 31.823 0.065 0.000 1.002 83 V HN 0.807 nan 8.190 nan 0.000 0.424 84 c N 4.771 123.401 118.600 0.051 0.000 2.555 84 c HA 0.272 4.840 4.570 -0.002 0.000 0.385 84 c C 1.014 175.141 174.090 0.062 0.000 1.296 84 c CA -0.737 55.623 56.329 0.051 0.000 1.757 84 c CB -1.074 41.392 42.510 -0.073 0.000 2.445 84 c HN 0.780 nan 8.230 nan 0.000 0.571 85 E N 1.895 122.161 120.200 0.110 0.000 2.447 85 E HA 0.034 4.383 4.350 -0.002 0.000 0.259 85 E C 0.147 176.778 176.600 0.052 0.000 1.196 85 E CA 0.151 56.598 56.400 0.077 0.000 0.995 85 E CB 0.610 30.363 29.700 0.088 0.000 0.974 85 E HN 0.480 nan 8.360 nan 0.000 0.465 89 T N -1.115 113.451 114.554 0.019 0.000 2.868 89 T HA 0.452 4.801 4.350 -0.002 0.000 0.292 89 T C 1.564 176.261 174.700 -0.004 0.000 1.028 89 T CA 0.991 63.096 62.100 0.007 0.000 1.059 89 T CB 1.521 70.395 68.868 0.010 0.000 0.991 89 T HN 1.010 nan 8.240 nan 0.000 0.531 90 S N 0.203 115.896 115.700 -0.013 0.000 2.374 90 S HA -0.169 4.299 4.470 -0.002 0.000 0.227 90 S C 2.124 176.703 174.600 -0.035 0.000 1.037 90 S CA 1.485 59.670 58.200 -0.025 0.000 1.024 90 S CB -0.970 62.216 63.200 -0.025 0.000 0.861 90 S HN 0.826 nan 8.310 nan 0.000 0.456 91 c N 1.397 119.980 118.600 -0.029 0.000 2.413 91 c HA -0.051 4.518 4.570 -0.002 0.000 0.278 91 c C 2.575 176.644 174.090 -0.035 0.000 1.224 91 c CA 1.050 57.356 56.329 -0.038 0.000 1.732 91 c CB -1.518 40.975 42.510 -0.029 0.000 2.050 91 c HN 0.692 nan 8.230 nan 0.000 0.463 92 E N 0.691 120.894 120.200 0.005 0.000 2.097 92 E HA -0.250 4.099 4.350 -0.002 0.000 0.196 92 E C 1.653 178.211 176.600 -0.070 0.000 1.000 92 E CA 1.710 58.141 56.400 0.052 0.000 0.804 92 E CB -0.378 29.390 29.700 0.114 0.000 0.740 92 E HN 0.675 nan 8.360 nan 0.000 0.454 93 N N 0.222 118.879 118.700 -0.072 0.000 2.142 93 N HA -0.086 4.652 4.740 -0.002 0.000 0.186 93 N C 1.735 177.152 175.510 -0.154 0.000 1.023 93 N CA 0.915 53.896 53.050 -0.116 0.000 0.852 93 N CB 0.029 38.476 38.487 -0.067 0.000 0.998 93 N HN 0.037 nan 8.380 nan 0.000 0.424 94 R N 0.263 120.691 120.500 -0.119 0.000 2.090 94 R HA 0.087 4.425 4.340 -0.002 0.000 0.228 94 R C 1.997 178.211 176.300 -0.143 0.000 1.110 94 R CA 0.786 56.815 56.100 -0.117 0.000 0.973 94 R CB -0.291 29.955 30.300 -0.090 0.000 0.869 94 R HN 0.254 nan 8.270 nan 0.000 0.440 95 I N 0.142 120.619 120.570 -0.156 0.000 2.208 95 I HA -0.384 3.785 4.170 -0.002 0.000 0.245 95 I C 2.743 178.727 176.117 -0.222 0.000 1.097 95 I CA 1.037 62.249 61.300 -0.148 0.000 1.363 95 I CB -0.370 37.577 38.000 -0.087 0.000 1.051 95 I HN 0.333 nan 8.210 nan 0.000 0.413 96 c N 1.074 119.355 118.600 -0.532 0.000 2.425 96 c HA -0.128 4.440 4.570 -0.002 0.000 0.277 96 c C 2.798 176.663 174.090 -0.374 0.000 1.280 96 c CA 0.986 56.819 56.329 -0.826 0.000 1.744 96 c CB -0.946 40.908 42.510 -1.094 0.000 1.989 96 c HN 0.433 nan 8.230 nan 0.000 0.491 97 E N -0.013 120.035 120.200 -0.253 0.000 2.072 97 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 97 E C 2.301 178.816 176.600 -0.141 0.000 0.985 97 E CA 1.475 57.774 56.400 -0.168 0.000 0.801 97 E CB -0.768 28.855 29.700 -0.130 0.000 0.750 97 E HN 0.752 nan 8.360 nan 0.000 0.452 98 c N 1.410 119.936 118.600 -0.123 0.000 2.413 98 c HA -0.145 4.424 4.570 -0.002 0.000 0.276 98 c C 2.285 176.335 174.090 -0.067 0.000 1.236 98 c CA 0.806 57.075 56.329 -0.101 0.000 1.735 98 c CB -0.782 41.684 42.510 -0.074 0.000 2.031 98 c HN 0.412 nan 8.230 nan 0.000 0.474 99 D N 0.472 120.811 120.400 -0.101 0.000 2.097 99 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 99 D C 2.138 178.372 176.300 -0.111 0.000 0.984 99 D CA 1.055 54.925 54.000 -0.216 0.000 0.826 99 D CB -0.564 40.196 40.800 -0.066 0.000 0.973 99 D HN 0.533 nan 8.370 nan 0.000 0.460 100 K N 0.880 121.196 120.400 -0.140 0.000 2.020 100 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 100 K C 2.028 178.540 176.600 -0.146 0.000 1.050 100 K CA 1.648 57.842 56.287 -0.154 0.000 0.929 100 K CB -0.136 32.267 32.500 -0.162 0.000 0.714 100 K HN 0.039 nan 8.250 nan 0.000 0.443 101 A N 1.023 123.757 122.820 -0.144 0.000 1.877 101 A HA -0.120 4.198 4.320 -0.002 0.000 0.216 101 A C 2.380 179.829 177.584 -0.226 0.000 1.186 101 A CA 2.084 54.031 52.037 -0.151 0.000 0.620 101 A CB -0.934 17.990 19.000 -0.128 0.000 0.822 101 A HN 0.548 nan 8.150 nan 0.000 0.443 102 A N -0.140 122.513 122.820 -0.279 0.000 1.883 102 A HA 0.096 4.415 4.320 -0.002 0.000 0.217 102 A C 2.526 179.614 177.584 -0.827 0.000 1.186 102 A CA 2.384 54.087 52.037 -0.558 0.000 0.624 102 A CB -1.098 17.529 19.000 -0.622 0.000 0.822 102 A HN 1.139 nan 8.150 nan 0.000 0.444 103 A N -0.357 122.206 122.820 -0.427 0.000 1.933 103 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 103 A C 2.114 179.564 177.584 -0.224 0.000 1.175 103 A CA 1.487 53.337 52.037 -0.313 0.000 0.628 103 A CB -0.567 18.364 19.000 -0.116 0.000 0.814 103 A HN 0.510 nan 8.150 nan 0.000 0.444 104 I N -1.146 119.308 120.570 -0.192 0.000 2.315 104 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 104 I C 2.625 178.677 176.117 -0.109 0.000 1.117 104 I CA 0.984 62.214 61.300 -0.116 0.000 1.404 104 I CB -0.349 37.593 38.000 -0.098 0.000 1.071 104 I HN 0.532 nan 8.210 nan 0.000 0.419 105 c N 0.826 119.311 118.600 -0.191 0.000 2.425 105 c HA -0.189 4.380 4.570 -0.002 0.000 0.277 105 c C 2.769 176.851 174.090 -0.013 0.000 1.280 105 c CA 0.641 56.887 56.329 -0.138 0.000 1.744 105 c CB -1.043 41.335 42.510 -0.220 0.000 1.989 105 c HN 0.420 nan 8.230 nan 0.000 0.491 106 F N 1.141 121.028 119.950 -0.105 0.000 2.234 106 F HA 0.026 4.551 4.527 -0.004 0.000 0.299 106 F C 2.571 178.348 175.800 -0.038 0.000 1.087 106 F CA 1.530 59.466 58.000 -0.106 0.000 1.340 106 F CB -1.086 37.683 39.000 -0.384 0.000 1.031 106 F HN 0.281 nan 8.300 nan 0.000 0.500 107 R N 0.565 121.137 120.500 0.120 0.000 2.073 107 R HA -0.118 4.220 4.340 -0.002 0.000 0.229 107 R C 1.958 178.292 176.300 0.056 0.000 1.120 107 R CA 1.223 57.363 56.100 0.067 0.000 0.967 107 R CB -0.219 30.095 30.300 0.023 0.000 0.862 107 R HN 0.307 nan 8.270 nan 0.000 0.436 108 Q N -0.218 119.608 119.800 0.042 0.000 2.439 108 Q HA -0.056 4.283 4.340 -0.002 0.000 0.211 108 Q C 0.401 176.435 176.000 0.056 0.000 0.978 108 Q CA 0.729 56.553 55.803 0.035 0.000 0.897 108 Q CB 0.160 28.908 28.738 0.016 0.000 0.956 108 Q HN 0.359 nan 8.270 nan 0.000 0.483 109 N N -0.130 118.624 118.700 0.090 0.000 2.235 109 N HA 0.144 4.882 4.740 -0.002 0.000 0.231 109 N C 0.858 176.449 175.510 0.136 0.000 1.177 109 N CA 0.048 53.163 53.050 0.109 0.000 0.874 109 N CB 0.648 39.210 38.487 0.125 0.000 1.097 109 N HN 0.215 nan 8.380 nan 0.000 0.518 110 L N 0.283 121.571 121.223 0.108 0.000 2.353 110 L HA -0.116 4.223 4.340 -0.002 0.000 0.220 110 L C 1.963 178.890 176.870 0.094 0.000 1.133 110 L CA 0.777 55.667 54.840 0.083 0.000 0.798 110 L CB -0.165 41.906 42.059 0.021 0.000 0.922 110 L HN 0.121 nan 8.230 nan 0.000 0.445 111 N N -0.435 118.316 118.700 0.086 0.000 2.188 111 N HA -0.155 4.584 4.740 -0.002 0.000 0.184 111 N C 1.502 177.073 175.510 0.100 0.000 1.018 111 N CA 1.754 54.850 53.050 0.077 0.000 0.858 111 N CB 0.185 38.706 38.487 0.057 0.000 0.989 111 N HN 0.290 nan 8.380 nan 0.000 0.426 112 T N -3.637 110.990 114.554 0.123 0.000 3.092 112 T HA 0.083 4.432 4.350 -0.002 0.000 0.258 112 T C 0.201 175.011 174.700 0.184 0.000 1.031 112 T CA -0.528 61.650 62.100 0.130 0.000 0.925 112 T CB -0.718 68.210 68.868 0.101 0.000 1.036 112 T HN 0.154 nan 8.240 nan 0.000 0.544 113 Y N 4.237 124.576 120.300 0.066 0.000 2.713 113 Y HA 0.370 4.919 4.550 -0.001 0.000 0.341 113 Y C -0.072 175.913 175.900 0.140 0.000 1.167 113 Y CA -0.743 57.400 58.100 0.072 0.000 1.503 113 Y CB -0.054 38.366 38.460 -0.066 0.000 1.199 113 Y HN 0.299 nan 8.280 nan 0.000 0.525 114 S N 5.059 120.818 115.700 0.098 0.000 2.532 114 S HA 0.402 4.871 4.470 -0.002 0.000 0.301 114 S C 0.380 174.952 174.600 -0.048 0.000 1.083 114 S CA -1.220 57.024 58.200 0.073 0.000 1.025 114 S CB 2.114 65.334 63.200 0.035 0.000 1.056 114 S HN 0.734 nan 8.310 nan 0.000 0.494 115 K N 1.130 121.524 120.400 -0.011 0.000 2.439 115 K HA -0.059 4.260 4.320 -0.002 0.000 0.197 115 K C 1.735 178.236 176.600 -0.165 0.000 1.041 115 K CA 0.677 56.938 56.287 -0.043 0.000 0.970 115 K CB -0.147 32.363 32.500 0.016 0.000 0.773 115 K HN 0.736 nan 8.250 nan 0.000 0.479 116 K N -0.344 119.900 120.400 -0.260 0.000 2.442 116 K HA -0.129 4.190 4.320 -0.002 0.000 0.198 116 K C 0.673 176.953 176.600 -0.534 0.000 1.042 116 K CA 1.174 57.236 56.287 -0.375 0.000 0.958 116 K CB -0.039 32.192 32.500 -0.450 0.000 0.766 116 K HN 0.102 nan 8.250 nan 0.000 0.474 117 Y N 1.215 121.234 120.300 -0.468 0.000 2.457 117 Y HA 0.311 4.859 4.550 -0.003 0.000 0.263 117 Y C 0.657 176.138 175.900 -0.697 0.000 1.164 117 Y CA -0.405 57.216 58.100 -0.799 0.000 1.274 117 Y CB 0.111 37.725 38.460 -1.410 0.000 1.097 117 Y HN -0.045 nan 8.280 nan 0.000 0.523 118 M N 0.466 119.879 119.600 -0.313 0.000 2.211 118 M HA 0.153 4.631 4.480 -0.002 0.000 0.356 118 M C 0.456 176.724 176.300 -0.053 0.000 1.216 118 M CA -0.002 55.204 55.300 -0.156 0.000 1.134 118 M CB 0.744 33.303 32.600 -0.067 0.000 1.564 118 M HN 0.149 nan 8.290 nan 0.000 0.463 119 L N 1.635 122.848 121.223 -0.017 0.000 3.717 119 L HA -0.272 4.067 4.340 -0.002 0.000 0.414 119 L C -0.538 176.335 176.870 0.005 0.000 1.228 119 L CA 0.013 54.853 54.840 0.000 0.000 0.918 119 L CB -2.104 39.950 42.059 -0.008 0.000 1.865 119 L HN 0.619 nan 8.230 nan 0.000 0.922 120 Y N 1.742 121.951 120.300 -0.151 0.000 2.610 120 Y HA 0.220 4.769 4.550 -0.002 0.000 0.332 120 Y C -1.276 174.490 175.900 -0.225 0.000 1.201 120 Y CA -1.628 56.363 58.100 -0.181 0.000 1.465 120 Y CB 0.500 38.872 38.460 -0.147 0.000 1.283 120 Y HN -0.030 nan 8.280 nan 0.000 0.563 121 P HA 0.019 nan 4.420 nan 0.000 0.271 121 P C -0.194 176.697 177.300 -0.681 0.000 1.216 121 P CA -0.233 62.427 63.100 -0.734 0.000 0.776 121 P CB 0.581 31.516 31.700 -1.276 0.000 0.881 125 L N 1.201 122.230 121.223 -0.324 0.000 2.607 125 L HA 0.322 4.661 4.340 -0.002 0.000 0.228 125 L C 0.002 176.878 176.870 0.009 0.000 1.123 125 L CA 0.068 54.805 54.840 -0.171 0.000 0.890 125 L CB 0.510 42.219 42.059 -0.583 0.000 1.103 125 L HN 0.283 nan 8.230 nan 0.000 0.468 126 c N 1.015 119.611 118.600 -0.006 0.000 2.246 126 c HA 0.218 4.787 4.570 -0.002 0.000 0.329 126 c C 1.561 175.677 174.090 0.043 0.000 1.221 126 c CA -0.847 55.507 56.329 0.042 0.000 1.697 126 c CB 0.328 42.824 42.510 -0.022 0.000 2.312 126 c HN 0.378 nan 8.230 nan 0.000 0.509 127 K N 2.525 122.963 120.400 0.063 0.000 2.167 127 K HA 0.167 4.485 4.320 -0.002 0.000 0.214 127 K C 1.429 178.060 176.600 0.051 0.000 1.024 127 K CA 0.272 56.593 56.287 0.058 0.000 0.951 127 K CB -0.747 31.791 32.500 0.063 0.000 0.907 127 K HN 0.711 nan 8.250 nan 0.000 0.459 128 G N 2.080 110.909 108.800 0.048 0.000 2.593 128 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.279 128 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.279 128 G C -0.494 174.440 174.900 0.056 0.000 1.329 128 G CA -0.265 44.861 45.100 0.042 0.000 1.036 128 G HN 0.271 nan 8.290 nan 0.000 0.555 129 E N -0.715 119.516 120.200 0.052 0.000 2.145 129 E HA 0.503 4.852 4.350 -0.002 0.000 0.270 129 E C -1.466 175.177 176.600 0.072 0.000 0.906 129 E CA -0.681 55.758 56.400 0.066 0.000 0.761 129 E CB 2.280 32.011 29.700 0.053 0.000 1.116 129 E HN 0.142 nan 8.360 nan 0.000 0.408 130 L N 2.763 124.054 121.223 0.113 0.000 2.464 130 L HA 0.420 4.758 4.340 -0.002 0.000 0.266 130 L C -1.111 175.878 176.870 0.198 0.000 0.965 130 L CA -0.403 54.510 54.840 0.122 0.000 0.833 130 L CB 1.549 43.649 42.059 0.068 0.000 1.296 130 L HN 0.380 nan 8.230 nan 0.000 0.405 133 c N 0.000 118.651 118.600 0.085 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.339 56.329 0.016 0.000 1.963 133 c CB 0.000 42.466 42.510 -0.074 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568