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 1qfw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPDS LAVSLGQRAT IScRASEXXD SYGNSFMQWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGTG SRTDFTLTIN PVEADDVATY YcQQSDEYPY DATA SEQUENCE MYTFGGGTKL EIKR 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 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 2 I N 0.807 121.337 120.570 -0.065 0.000 2.497 2 I HA 0.373 4.542 4.170 -0.001 0.000 0.284 2 I C -0.682 175.402 176.117 -0.056 0.000 1.060 2 I CA -0.834 60.425 61.300 -0.067 0.000 1.071 2 I CB 1.744 39.680 38.000 -0.106 0.000 1.216 2 I HN 0.232 nan 8.210 nan 0.000 0.442 3 E N 6.039 126.217 120.200 -0.036 0.000 2.173 3 E HA 0.298 4.647 4.350 -0.001 0.000 0.249 3 E C -0.750 175.836 176.600 -0.022 0.000 0.923 3 E CA -0.886 55.498 56.400 -0.027 0.000 0.754 3 E CB 1.876 31.568 29.700 -0.014 0.000 1.177 3 E HN 0.283 nan 8.360 nan 0.000 0.430 4 L N 2.555 123.753 121.223 -0.042 0.000 2.369 4 L HA 0.224 4.563 4.340 -0.001 0.000 0.279 4 L C 0.444 177.304 176.870 -0.017 0.000 1.108 4 L CA 0.453 55.265 54.840 -0.047 0.000 0.852 4 L CB 0.367 42.360 42.059 -0.110 0.000 1.169 4 L HN 0.207 nan 8.230 nan 0.000 0.452 5 T N 4.126 118.688 114.554 0.014 0.000 2.892 5 T HA 0.335 4.685 4.350 -0.001 0.000 0.311 5 T C 0.130 174.873 174.700 0.072 0.000 1.033 5 T CA -0.602 61.519 62.100 0.034 0.000 0.991 5 T CB 1.163 70.050 68.868 0.033 0.000 0.981 5 T HN 0.435 nan 8.240 nan 0.000 0.457 6 Q N 1.302 121.154 119.800 0.087 0.000 2.373 6 Q HA 0.273 4.613 4.340 -0.001 0.000 0.255 6 Q C 1.196 177.274 176.000 0.130 0.000 0.980 6 Q CA -0.314 55.581 55.803 0.154 0.000 0.882 6 Q CB 1.173 30.029 28.738 0.195 0.000 1.249 6 Q HN 0.646 nan 8.270 nan 0.000 0.438 7 S N 2.087 117.877 115.700 0.151 0.000 2.327 7 S HA 0.045 4.514 4.470 -0.001 0.000 0.213 7 S C -1.574 173.085 174.600 0.098 0.000 1.032 7 S CA 0.136 58.404 58.200 0.113 0.000 0.960 7 S CB -0.482 62.786 63.200 0.113 0.000 0.900 7 S HN 0.488 nan 8.310 nan 0.000 0.469 8 P HA 0.329 nan 4.420 nan 0.000 0.273 8 P C -0.367 176.987 177.300 0.089 0.000 1.428 8 P CA -0.167 62.986 63.100 0.089 0.000 0.995 8 P CB 0.560 32.314 31.700 0.090 0.000 1.286 9 D N 0.799 121.240 120.400 0.068 0.000 2.182 9 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 9 D C -0.092 176.237 176.300 0.048 0.000 0.986 9 D CA 1.351 55.385 54.000 0.057 0.000 0.847 9 D CB 0.358 41.180 40.800 0.038 0.000 0.942 9 D HN 0.201 nan 8.370 nan 0.000 0.467 10 S N 0.052 115.777 115.700 0.042 0.000 2.592 10 S HA 0.153 4.622 4.470 -0.001 0.000 0.151 10 S C -0.717 173.900 174.600 0.028 0.000 1.280 10 S CA -0.678 57.538 58.200 0.028 0.000 1.187 10 S CB 0.882 64.093 63.200 0.018 0.000 1.471 10 S HN 0.036 nan 8.310 nan 0.000 0.409 11 L N 3.704 124.948 121.223 0.036 0.000 2.597 11 L HA 0.422 4.762 4.340 -0.001 0.000 0.271 11 L C 0.466 177.351 176.870 0.025 0.000 1.157 11 L CA 0.558 55.421 54.840 0.038 0.000 0.928 11 L CB 0.146 42.239 42.059 0.057 0.000 1.216 11 L HN 0.598 nan 8.230 nan 0.000 0.481 12 A N 6.133 128.966 122.820 0.021 0.000 2.880 12 A HA 0.541 4.860 4.320 -0.001 0.000 0.328 12 A C -0.547 177.046 177.584 0.014 0.000 1.440 12 A CA -0.268 51.778 52.037 0.015 0.000 1.068 12 A CB 0.102 19.110 19.000 0.012 0.000 1.163 12 A HN 0.694 nan 8.150 nan 0.000 0.510 13 V N 2.213 122.137 119.914 0.016 0.000 2.680 13 V HA 0.810 4.929 4.120 -0.001 0.000 0.309 13 V C 0.243 176.342 176.094 0.010 0.000 1.052 13 V CA 0.114 62.422 62.300 0.013 0.000 0.908 13 V CB 1.852 33.685 31.823 0.017 0.000 1.001 13 V HN 0.980 nan 8.190 nan 0.000 0.431 14 S N 6.294 121.997 115.700 0.005 0.000 2.671 14 S HA 0.600 5.069 4.470 -0.001 0.000 0.272 14 S C 0.229 174.829 174.600 -0.001 0.000 1.174 14 S CA -0.812 57.390 58.200 0.002 0.000 1.004 14 S CB 0.542 63.742 63.200 0.000 0.000 1.077 14 S HN 0.940 nan 8.310 nan 0.000 0.553 15 L N 1.062 122.283 121.223 -0.003 0.000 2.543 15 L HA 0.295 4.634 4.340 -0.001 0.000 0.285 15 L C 1.723 178.585 176.870 -0.013 0.000 1.236 15 L CA 0.707 55.542 54.840 -0.008 0.000 0.871 15 L CB -0.810 41.245 42.059 -0.007 0.000 1.121 15 L HN 1.208 nan 8.230 nan 0.000 0.501 16 G N 1.197 109.985 108.800 -0.021 0.000 2.203 16 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 16 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 16 G C 0.219 175.104 174.900 -0.026 0.000 1.012 16 G CA 0.022 45.106 45.100 -0.027 0.000 0.749 16 G HN 0.563 nan 8.290 nan 0.000 0.512 17 Q N -0.592 119.196 119.800 -0.021 0.000 2.359 17 Q HA 0.514 4.853 4.340 -0.001 0.000 0.275 17 Q C 0.866 176.855 176.000 -0.019 0.000 1.082 17 Q CA -0.875 54.918 55.803 -0.017 0.000 0.849 17 Q CB 1.139 29.872 28.738 -0.008 0.000 1.377 17 Q HN 0.686 nan 8.270 nan 0.000 0.452 18 R N -0.107 120.384 120.500 -0.015 0.000 2.538 18 R HA 0.293 4.632 4.340 -0.001 0.000 0.273 18 R C -0.574 175.722 176.300 -0.007 0.000 0.967 18 R CA 0.426 56.517 56.100 -0.014 0.000 1.101 18 R CB -0.168 30.128 30.300 -0.007 0.000 0.908 18 R HN 0.437 nan 8.270 nan 0.000 0.411 19 A N 2.486 125.298 122.820 -0.013 0.000 2.402 19 A HA 0.568 4.887 4.320 -0.001 0.000 0.291 19 A C -0.840 176.737 177.584 -0.012 0.000 1.051 19 A CA -0.552 51.486 52.037 0.002 0.000 0.716 19 A CB 1.756 20.763 19.000 0.011 0.000 1.223 19 A HN 0.863 nan 8.150 nan 0.000 0.425 20 T N 0.132 114.689 114.554 0.004 0.000 2.991 20 T HA 0.658 5.007 4.350 -0.001 0.000 0.303 20 T C -0.505 174.207 174.700 0.020 0.000 1.015 20 T CA -0.369 61.728 62.100 -0.006 0.000 1.007 20 T CB 0.691 69.564 68.868 0.010 0.000 1.034 20 T HN 1.206 nan 8.240 nan 0.000 0.446 21 I N -0.331 120.235 120.570 -0.007 0.000 2.854 21 I HA 0.405 4.574 4.170 -0.001 0.000 0.280 21 I C -0.179 176.019 176.117 0.136 0.000 1.482 21 I CA -0.878 60.460 61.300 0.064 0.000 0.884 21 I CB 0.696 38.751 38.000 0.093 0.000 1.600 21 I HN 0.446 nan 8.210 nan 0.000 0.585 22 S N 2.295 118.109 115.700 0.190 0.000 2.569 22 S HA 0.195 4.665 4.470 -0.001 0.000 0.274 22 S C 0.044 174.901 174.600 0.429 0.000 1.353 22 S CA -0.231 58.157 58.200 0.314 0.000 1.023 22 S CB 1.328 64.657 63.200 0.214 0.000 0.876 22 S HN 0.825 nan 8.310 nan 0.000 0.540 23 c N 1.513 120.385 118.600 0.453 0.000 2.727 23 c HA 0.727 5.296 4.570 -0.001 0.000 0.369 23 c C 0.066 174.309 174.090 0.256 0.000 1.067 23 c CA -0.352 56.145 56.329 0.279 0.000 1.273 23 c CB -0.249 42.309 42.510 0.080 0.000 1.778 23 c HN 1.119 nan 8.230 nan 0.000 0.467 24 R N 2.964 123.575 120.500 0.185 0.000 2.573 24 R HA 0.953 5.292 4.340 -0.001 0.000 0.272 24 R C 0.096 176.481 176.300 0.142 0.000 1.009 24 R CA 0.120 56.331 56.100 0.185 0.000 1.059 24 R CB 1.010 31.381 30.300 0.119 0.000 1.112 24 R HN 2.234 nan 8.270 nan 0.000 0.517 25 A N 0.247 123.161 122.820 0.156 0.000 2.374 25 A HA 0.590 4.909 4.320 -0.001 0.000 0.317 25 A C 0.283 177.897 177.584 0.050 0.000 1.094 25 A CA 0.059 52.157 52.037 0.102 0.000 0.765 25 A CB 1.614 20.714 19.000 0.167 0.000 1.268 25 A HN 1.603 nan 8.150 nan 0.000 0.438 26 S N 0.940 116.652 115.700 0.020 0.000 2.898 26 S HA 0.480 4.949 4.470 -0.001 0.000 0.324 26 S C 0.216 174.819 174.600 0.004 0.000 1.171 26 S CA 1.220 59.423 58.200 0.006 0.000 1.288 26 S CB -1.207 61.988 63.200 -0.008 0.000 1.490 26 S HN 1.929 nan 8.310 nan 0.000 0.570 31 S N -0.130 115.529 115.700 -0.069 0.000 2.544 31 S HA 0.480 4.949 4.470 -0.001 0.000 0.290 31 S C -0.851 173.740 174.600 -0.016 0.000 1.276 31 S CA 0.124 58.306 58.200 -0.029 0.000 1.075 31 S CB -0.036 63.154 63.200 -0.017 0.000 0.849 31 S HN 0.944 nan 8.310 nan 0.000 0.494 32 Y N 0.773 121.062 120.300 -0.018 0.000 2.264 32 Y HA 0.451 5.000 4.550 -0.001 0.000 0.315 32 Y C 0.463 176.340 175.900 -0.037 0.000 1.262 32 Y CA 0.041 58.125 58.100 -0.025 0.000 1.176 32 Y CB 1.068 39.432 38.460 -0.159 0.000 1.283 32 Y HN 1.369 nan 8.280 nan 0.000 0.405 33 G N 3.793 112.761 108.800 0.281 0.000 2.960 33 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.267 33 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.267 33 G C -0.295 174.631 174.900 0.044 0.000 1.492 33 G CA -0.193 45.017 45.100 0.183 0.000 0.953 33 G HN 0.684 nan 8.290 nan 0.000 0.555 34 N N -0.190 118.500 118.700 -0.017 0.000 2.458 34 N HA 0.694 5.434 4.740 -0.001 0.000 0.271 34 N C 0.013 175.384 175.510 -0.232 0.000 1.210 34 N CA 0.289 53.263 53.050 -0.127 0.000 0.978 34 N CB 1.499 39.879 38.487 -0.180 0.000 1.206 34 N HN 1.159 nan 8.380 nan 0.000 0.536 35 S N 0.012 115.492 115.700 -0.366 0.000 2.565 35 S HA 0.600 5.069 4.470 -0.001 0.000 0.274 35 S C -1.723 172.647 174.600 -0.384 0.000 1.144 35 S CA -0.897 57.085 58.200 -0.363 0.000 0.849 35 S CB 0.883 63.998 63.200 -0.143 0.000 1.103 35 S HN 0.340 nan 8.310 nan 0.000 0.455 36 F N 1.113 121.070 119.950 0.011 0.000 2.547 36 F HA 0.716 5.242 4.527 -0.001 0.000 0.316 36 F C 0.028 175.776 175.800 -0.086 0.000 1.121 36 F CA -1.206 56.807 58.000 0.022 0.000 0.911 36 F CB 2.045 41.077 39.000 0.052 0.000 1.179 36 F HN 0.715 nan 8.300 nan 0.000 0.443 37 M N 2.983 122.612 119.600 0.048 0.000 2.227 37 M HA 0.471 4.950 4.480 -0.001 0.000 0.316 37 M C -0.995 175.168 176.300 -0.229 0.000 1.144 37 M CA 0.247 55.335 55.300 -0.354 0.000 1.121 37 M CB 0.687 32.710 32.600 -0.961 0.000 1.440 37 M HN 0.510 nan 8.290 nan 0.000 0.473 38 Q N 2.104 121.660 119.800 -0.407 0.000 2.353 38 Q HA 0.301 4.640 4.340 -0.001 0.000 0.275 38 Q C -2.010 173.791 176.000 -0.332 0.000 1.029 38 Q CA -0.154 55.534 55.803 -0.192 0.000 0.848 38 Q CB 1.201 29.878 28.738 -0.100 0.000 1.390 38 Q HN 0.911 nan 8.270 nan 0.000 0.401 39 W N 1.939 123.303 121.300 0.106 0.000 2.411 39 W HA 0.529 5.189 4.660 -0.000 0.000 0.317 39 W C -0.804 175.894 176.519 0.298 0.000 1.030 39 W CA -0.394 57.017 57.345 0.110 0.000 1.239 39 W CB 1.155 30.613 29.460 -0.003 0.000 1.304 39 W HN 0.411 nan 8.180 nan 0.000 0.437 40 Y N 1.782 122.229 120.300 0.245 0.000 2.446 40 Y HA 0.353 4.903 4.550 -0.001 0.000 0.338 40 Y C -0.065 175.860 175.900 0.042 0.000 1.055 40 Y CA -2.198 55.968 58.100 0.110 0.000 1.101 40 Y CB 1.966 40.514 38.460 0.148 0.000 1.221 40 Y HN 0.309 nan 8.280 nan 0.000 0.460 41 Q N 3.195 123.032 119.800 0.061 0.000 2.381 41 Q HA 0.364 4.704 4.340 -0.001 0.000 0.263 41 Q C -1.290 174.672 176.000 -0.065 0.000 1.030 41 Q CA -0.808 55.038 55.803 0.071 0.000 0.772 41 Q CB 1.232 29.957 28.738 -0.022 0.000 1.232 41 Q HN 0.807 nan 8.270 nan 0.000 0.476 42 Q N 1.939 121.603 119.800 -0.227 0.000 2.306 42 Q HA 0.762 5.102 4.340 -0.001 0.000 0.265 42 Q C -1.648 174.252 176.000 -0.168 0.000 1.022 42 Q CA -0.485 55.161 55.803 -0.261 0.000 0.853 42 Q CB 1.711 30.157 28.738 -0.487 0.000 1.327 42 Q HN 0.415 nan 8.270 nan 0.000 0.449 43 K N 2.288 122.636 120.400 -0.088 0.000 2.443 43 K HA 0.615 4.934 4.320 -0.001 0.000 0.251 43 K C -2.841 173.743 176.600 -0.028 0.000 0.972 43 K CA -1.781 54.477 56.287 -0.049 0.000 0.833 43 K CB 0.698 33.187 32.500 -0.019 0.000 1.317 43 K HN 0.764 nan 8.250 nan 0.000 0.441 44 P HA 0.151 nan 4.420 nan 0.000 0.260 44 P C 0.846 178.143 177.300 -0.005 0.000 1.207 44 P CA 1.845 64.943 63.100 -0.004 0.000 0.780 44 P CB 0.271 31.969 31.700 -0.003 0.000 0.789 45 G N 3.498 112.296 108.800 -0.004 0.000 2.784 45 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.204 45 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.204 45 G C -0.041 174.854 174.900 -0.008 0.000 1.300 45 G CA -0.450 44.648 45.100 -0.004 0.000 0.863 45 G HN 0.550 nan 8.290 nan 0.000 0.541 46 Q N 1.724 121.516 119.800 -0.013 0.000 2.230 46 Q HA 0.505 4.844 4.340 -0.001 0.000 0.248 46 Q C -2.423 173.559 176.000 -0.030 0.000 0.915 46 Q CA -1.760 54.031 55.803 -0.019 0.000 0.900 46 Q CB 1.678 30.405 28.738 -0.019 0.000 1.229 46 Q HN 0.252 nan 8.270 nan 0.000 0.439 47 P HA 0.016 nan 4.420 nan 0.000 0.270 47 P C -2.351 174.911 177.300 -0.064 0.000 1.223 47 P CA -0.784 62.293 63.100 -0.039 0.000 0.785 47 P CB -0.134 31.547 31.700 -0.032 0.000 0.923 48 P HA 0.034 nan 4.420 nan 0.000 0.271 48 P C -0.762 176.451 177.300 -0.146 0.000 1.233 48 P CA 0.348 63.385 63.100 -0.105 0.000 0.795 48 P CB 0.584 32.271 31.700 -0.022 0.000 0.936 49 K N 1.025 121.307 120.400 -0.197 0.000 2.668 49 K HA 0.252 4.571 4.320 -0.001 0.000 0.246 49 K C -0.742 175.647 176.600 -0.353 0.000 0.976 49 K CA -0.946 55.195 56.287 -0.244 0.000 0.902 49 K CB 0.755 33.164 32.500 -0.151 0.000 1.172 49 K HN 0.278 nan 8.250 nan 0.000 0.452 50 L N 5.589 126.462 121.223 -0.584 0.000 2.660 50 L HA -0.006 4.334 4.340 -0.001 0.000 0.272 50 L C 0.243 176.994 176.870 -0.199 0.000 1.194 50 L CA 0.724 55.224 54.840 -0.566 0.000 0.945 50 L CB 0.140 41.874 42.059 -0.541 0.000 1.212 50 L HN 0.827 nan 8.230 nan 0.000 0.490 51 L N 5.731 126.894 121.223 -0.100 0.000 2.056 51 L HA 0.140 4.480 4.340 -0.001 0.000 0.202 51 L C 0.690 177.541 176.870 -0.032 0.000 1.086 51 L CA 0.589 55.321 54.840 -0.179 0.000 0.758 51 L CB -0.119 41.716 42.059 -0.373 0.000 0.912 51 L HN 0.684 nan 8.230 nan 0.000 0.446 52 I N -2.439 118.183 120.570 0.087 0.000 2.582 52 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 52 I C -1.054 175.171 176.117 0.181 0.000 1.066 52 I CA -0.901 60.451 61.300 0.087 0.000 1.053 52 I CB 1.604 39.640 38.000 0.060 0.000 1.241 52 I HN 0.028 nan 8.210 nan 0.000 0.421 53 Y N 3.620 123.950 120.300 0.050 0.000 2.374 53 Y HA 0.749 5.298 4.550 -0.001 0.000 0.322 53 Y C 1.065 176.968 175.900 0.005 0.000 1.275 53 Y CA -1.024 57.094 58.100 0.030 0.000 1.307 53 Y CB 0.357 38.809 38.460 -0.013 0.000 1.282 53 Y HN 0.887 nan 8.280 nan 0.000 0.509 54 R N -0.474 120.136 120.500 0.183 0.000 3.878 54 R HA -0.330 4.009 4.340 -0.001 0.000 0.446 54 R C 1.276 177.631 176.300 0.091 0.000 0.241 54 R CA 1.368 57.497 56.100 0.048 0.000 1.411 54 R CB -1.512 28.737 30.300 -0.084 0.000 1.019 54 R HN 0.990 nan 8.270 nan 0.000 0.555 55 A N -1.056 121.835 122.820 0.119 0.000 1.911 55 A HA 0.036 4.356 4.320 -0.001 0.000 0.212 55 A C 1.898 179.587 177.584 0.176 0.000 1.189 55 A CA 1.942 54.108 52.037 0.215 0.000 0.639 55 A CB 0.089 19.279 19.000 0.318 0.000 0.839 55 A HN 0.527 nan 8.150 nan 0.000 0.449 56 S N -1.230 114.514 115.700 0.074 0.000 2.628 56 S HA 0.185 4.654 4.470 -0.001 0.000 0.246 56 S C 0.376 174.934 174.600 -0.069 0.000 1.062 56 S CA -0.522 57.699 58.200 0.034 0.000 1.028 56 S CB -0.328 62.891 63.200 0.032 0.000 0.985 56 S HN 0.613 nan 8.310 nan 0.000 0.551 57 N N 1.403 119.991 118.700 -0.188 0.000 2.482 57 N HA 0.435 5.174 4.740 -0.001 0.000 0.260 57 N C -0.713 174.515 175.510 -0.470 0.000 1.236 57 N CA -0.031 52.766 53.050 -0.422 0.000 0.938 57 N CB 0.731 38.760 38.487 -0.764 0.000 1.128 57 N HN 0.295 nan 8.380 nan 0.000 0.448 58 L N -1.987 118.979 121.223 -0.429 0.000 2.327 58 L HA 0.629 4.968 4.340 -0.001 0.000 0.258 58 L C -0.264 176.575 176.870 -0.052 0.000 1.024 58 L CA -0.958 53.761 54.840 -0.201 0.000 0.825 58 L CB 1.012 43.039 42.059 -0.052 0.000 1.386 58 L HN 0.298 nan 8.230 nan 0.000 0.417 59 E N 0.663 120.933 120.200 0.116 0.000 2.392 59 E HA 0.299 4.648 4.350 -0.001 0.000 0.256 59 E C -0.602 176.056 176.600 0.097 0.000 1.145 59 E CA -0.073 56.434 56.400 0.178 0.000 0.929 59 E CB 1.016 30.777 29.700 0.102 0.000 0.998 59 E HN 0.760 nan 8.360 nan 0.000 0.442 60 S N -0.229 115.522 115.700 0.085 0.000 2.513 60 S HA 0.500 4.969 4.470 -0.001 0.000 0.276 60 S C 0.994 175.613 174.600 0.031 0.000 1.254 60 S CA -0.087 58.144 58.200 0.051 0.000 1.053 60 S CB 1.240 64.465 63.200 0.041 0.000 0.958 60 S HN 0.747 nan 8.310 nan 0.000 0.491 61 G N 1.212 110.030 108.800 0.030 0.000 2.218 61 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 61 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 61 G C -0.218 174.707 174.900 0.041 0.000 0.994 61 G CA -0.469 44.646 45.100 0.025 0.000 0.637 61 G HN 0.572 nan 8.290 nan 0.000 0.505 62 I N 3.724 124.327 120.570 0.054 0.000 2.392 62 I HA 0.487 4.657 4.170 -0.001 0.000 0.295 62 I C -0.828 175.362 176.117 0.122 0.000 0.985 62 I CA -3.115 58.247 61.300 0.104 0.000 1.221 62 I CB 1.123 39.166 38.000 0.073 0.000 1.366 62 I HN 0.029 nan 8.210 nan 0.000 0.467 63 P HA -0.005 nan 4.420 nan 0.000 0.273 63 P C 0.143 177.470 177.300 0.046 0.000 1.252 63 P CA -0.149 62.992 63.100 0.068 0.000 0.809 63 P CB 0.539 32.244 31.700 0.007 0.000 1.017 64 A N 0.182 122.996 122.820 -0.010 0.000 1.968 64 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 64 A C 2.479 180.034 177.584 -0.049 0.000 1.169 64 A CA 2.034 54.058 52.037 -0.021 0.000 0.638 64 A CB -1.364 17.618 19.000 -0.031 0.000 0.812 64 A HN 0.668 nan 8.150 nan 0.000 0.446 65 R N -0.191 120.235 120.500 -0.124 0.000 2.205 65 R HA -0.100 4.239 4.340 -0.001 0.000 0.221 65 R C 0.876 177.071 176.300 -0.174 0.000 1.101 65 R CA 1.459 57.424 56.100 -0.225 0.000 0.869 65 R CB -2.088 27.954 30.300 -0.430 0.000 0.815 65 R HN 0.498 nan 8.270 nan 0.000 0.434 66 F N 1.852 121.743 119.950 -0.099 0.000 2.460 66 F HA 0.144 4.671 4.527 -0.000 0.000 0.413 66 F C 0.602 176.328 175.800 -0.124 0.000 0.967 66 F CA 0.798 58.714 58.000 -0.141 0.000 1.122 66 F CB -0.240 38.671 39.000 -0.148 0.000 0.927 66 F HN 0.414 nan 8.300 nan 0.000 0.527 67 S N 0.889 116.612 115.700 0.039 0.000 2.588 67 S HA 0.899 5.368 4.470 -0.001 0.000 0.275 67 S C -0.114 174.453 174.600 -0.055 0.000 1.130 67 S CA -0.761 57.434 58.200 -0.008 0.000 0.855 67 S CB 2.039 65.228 63.200 -0.018 0.000 1.116 67 S HN 0.859 nan 8.310 nan 0.000 0.472 68 G N -0.355 108.444 108.800 -0.002 0.000 2.574 68 G HA2 0.727 4.687 3.960 -0.001 0.000 0.299 68 G HA3 0.727 4.687 3.960 -0.001 0.000 0.299 68 G C -1.479 173.487 174.900 0.110 0.000 1.298 68 G CA -0.716 44.413 45.100 0.048 0.000 0.952 68 G HN 0.734 nan 8.290 nan 0.000 0.477 69 T N -1.197 113.461 114.554 0.174 0.000 3.295 69 T HA 0.735 5.084 4.350 -0.001 0.000 0.331 69 T C -0.268 174.558 174.700 0.211 0.000 1.142 69 T CA 0.562 62.756 62.100 0.157 0.000 1.078 69 T CB 0.971 69.889 68.868 0.083 0.000 1.150 69 T HN 2.089 nan 8.240 nan 0.000 0.465 70 G N 1.557 110.463 108.800 0.176 0.000 2.316 70 G HA2 0.484 4.443 3.960 -0.001 0.000 0.296 70 G HA3 0.484 4.443 3.960 -0.001 0.000 0.296 70 G C -0.258 174.623 174.900 -0.031 0.000 1.399 70 G CA 0.397 45.531 45.100 0.057 0.000 0.833 70 G HN 0.775 nan 8.290 nan 0.000 0.565 71 S N -1.708 113.835 115.700 -0.261 0.000 3.330 71 S HA 0.237 4.706 4.470 -0.001 0.000 0.259 71 S C 1.667 176.089 174.600 -0.297 0.000 1.095 71 S CA 0.592 58.690 58.200 -0.169 0.000 0.841 71 S CB 0.085 63.240 63.200 -0.074 0.000 0.890 71 S HN 0.440 nan 8.310 nan 0.000 0.446 72 R N 0.439 120.696 120.500 -0.406 0.000 1.966 72 R HA 0.355 4.695 4.340 -0.001 0.000 0.191 72 R C 2.156 178.186 176.300 -0.451 0.000 1.542 72 R CA 1.526 57.434 56.100 -0.320 0.000 1.210 72 R CB -1.557 28.643 30.300 -0.167 0.000 1.039 72 R HN 0.414 nan 8.270 nan 0.000 0.476 73 T N -0.233 114.103 114.554 -0.364 0.000 3.038 73 T HA 0.081 4.430 4.350 -0.001 0.000 0.244 73 T C -0.419 174.210 174.700 -0.118 0.000 1.016 73 T CA 0.218 62.208 62.100 -0.184 0.000 1.098 73 T CB 0.062 68.898 68.868 -0.053 0.000 0.954 73 T HN -0.074 nan 8.240 nan 0.000 0.469 74 D N 1.717 122.002 120.400 -0.193 0.000 2.464 74 D HA 0.363 5.002 4.640 -0.001 0.000 0.243 74 D C -1.429 174.954 176.300 0.139 0.000 1.104 74 D CA -0.641 53.394 54.000 0.058 0.000 0.883 74 D CB 0.089 40.923 40.800 0.057 0.000 1.050 74 D HN 0.225 nan 8.370 nan 0.000 0.524 75 F N 0.581 120.631 119.950 0.167 0.000 2.458 75 F HA 0.567 5.093 4.527 -0.001 0.000 0.336 75 F C 0.619 176.689 175.800 0.450 0.000 1.114 75 F CA -1.418 56.735 58.000 0.255 0.000 0.987 75 F CB 0.797 39.950 39.000 0.255 0.000 1.130 75 F HN -0.182 nan 8.300 nan 0.000 0.458 76 T N 3.681 118.528 114.554 0.489 0.000 2.918 76 T HA 0.506 4.855 4.350 -0.001 0.000 0.286 76 T C -0.647 173.964 174.700 -0.149 0.000 1.026 76 T CA -0.638 61.596 62.100 0.223 0.000 1.031 76 T CB 1.986 70.915 68.868 0.101 0.000 1.046 76 T HN 0.661 nan 8.240 nan 0.000 0.479 77 L N 2.818 123.611 121.223 -0.716 0.000 2.321 77 L HA 0.383 4.723 4.340 -0.001 0.000 0.272 77 L C 0.153 176.783 176.870 -0.400 0.000 1.050 77 L CA -0.237 54.073 54.840 -0.883 0.000 0.893 77 L CB 0.633 41.680 42.059 -1.687 0.000 1.272 77 L HN 0.665 nan 8.230 nan 0.000 0.435 78 T N 5.054 119.483 114.554 -0.208 0.000 2.889 78 T HA 0.573 4.922 4.350 -0.001 0.000 0.291 78 T C -0.236 174.404 174.700 -0.100 0.000 0.995 78 T CA -0.228 61.802 62.100 -0.116 0.000 1.092 78 T CB 0.444 69.270 68.868 -0.070 0.000 0.954 78 T HN 0.435 nan 8.240 nan 0.000 0.506 79 I N 5.207 125.722 120.570 -0.091 0.000 2.468 79 I HA 0.315 4.484 4.170 -0.001 0.000 0.285 79 I C 0.771 176.824 176.117 -0.107 0.000 1.039 79 I CA -0.988 60.231 61.300 -0.135 0.000 1.074 79 I CB 1.886 39.802 38.000 -0.140 0.000 1.228 79 I HN 0.537 nan 8.210 nan 0.000 0.436 80 N N 5.769 124.399 118.700 -0.117 0.000 2.047 80 N HA 0.013 4.752 4.740 -0.001 0.000 0.193 80 N C -1.914 173.547 175.510 -0.082 0.000 1.055 80 N CA 1.442 54.441 53.050 -0.085 0.000 0.847 80 N CB -0.740 37.699 38.487 -0.081 0.000 1.038 80 N HN 0.395 nan 8.380 nan 0.000 0.427 81 P HA 0.241 nan 4.420 nan 0.000 0.282 81 P C -0.922 176.318 177.300 -0.100 0.000 1.468 81 P CA -0.298 62.750 63.100 -0.088 0.000 1.017 81 P CB 1.280 32.929 31.700 -0.085 0.000 1.186 82 V N 4.261 124.136 119.914 -0.065 0.000 2.479 82 V HA 0.090 4.209 4.120 -0.001 0.000 0.281 82 V C 0.860 176.936 176.094 -0.031 0.000 1.031 82 V CA 0.559 62.834 62.300 -0.042 0.000 1.038 82 V CB 0.018 31.839 31.823 -0.005 0.000 0.981 82 V HN 0.494 nan 8.190 nan 0.000 0.478 83 E N 2.759 122.942 120.200 -0.027 0.000 2.334 83 E HA 0.646 4.995 4.350 -0.001 0.000 0.256 83 E C 0.998 177.604 176.600 0.009 0.000 0.958 83 E CA -0.336 56.055 56.400 -0.014 0.000 0.821 83 E CB 1.548 31.231 29.700 -0.028 0.000 1.269 83 E HN 0.557 nan 8.360 nan 0.000 0.413 84 A N 0.367 123.192 122.820 0.007 0.000 1.972 84 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 84 A C 1.649 179.248 177.584 0.025 0.000 1.169 84 A CA 1.684 53.729 52.037 0.014 0.000 0.635 84 A CB -0.292 18.712 19.000 0.007 0.000 0.810 84 A HN 0.639 nan 8.150 nan 0.000 0.446 85 D N 0.061 120.480 120.400 0.030 0.000 2.234 85 D HA -0.087 4.552 4.640 -0.001 0.000 0.205 85 D C -0.050 176.302 176.300 0.086 0.000 0.962 85 D CA 0.710 54.738 54.000 0.047 0.000 0.855 85 D CB -0.150 40.674 40.800 0.041 0.000 0.951 85 D HN 0.329 nan 8.370 nan 0.000 0.500 86 D N 0.936 121.400 120.400 0.106 0.000 2.663 86 D HA 0.016 4.655 4.640 -0.001 0.000 0.243 86 D C -0.155 176.251 176.300 0.177 0.000 1.218 86 D CA 0.017 54.142 54.000 0.209 0.000 0.846 86 D CB 0.575 41.499 40.800 0.206 0.000 1.014 86 D HN -0.005 nan 8.370 nan 0.000 0.476 87 V N 1.175 121.141 119.914 0.087 0.000 2.338 87 V HA 0.547 4.666 4.120 -0.001 0.000 0.255 87 V C 0.514 176.589 176.094 -0.033 0.000 1.082 87 V CA -0.042 62.268 62.300 0.018 0.000 0.951 87 V CB 0.122 31.951 31.823 0.010 0.000 1.102 87 V HN 0.363 nan 8.190 nan 0.000 0.489 88 A N 3.974 126.702 122.820 -0.153 0.000 2.456 88 A HA 0.700 5.019 4.320 -0.001 0.000 0.294 88 A C -0.313 176.976 177.584 -0.492 0.000 1.057 88 A CA -0.661 51.236 52.037 -0.234 0.000 0.623 88 A CB 0.812 19.737 19.000 -0.125 0.000 1.338 88 A HN 0.482 nan 8.150 nan 0.000 0.464 89 T N 0.715 115.092 114.554 -0.296 0.000 2.856 89 T HA 0.604 4.953 4.350 -0.001 0.000 0.292 89 T C -1.179 173.429 174.700 -0.154 0.000 0.980 89 T CA 0.210 62.220 62.100 -0.150 0.000 1.091 89 T CB 0.288 69.295 68.868 0.232 0.000 0.936 89 T HN 0.379 nan 8.240 nan 0.000 0.503 90 Y N 1.689 122.134 120.300 0.242 0.000 2.328 90 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 90 Y C -0.614 175.638 175.900 0.587 0.000 0.966 90 Y CA -1.973 56.285 58.100 0.264 0.000 1.136 90 Y CB 0.738 39.336 38.460 0.230 0.000 1.170 90 Y HN 0.525 nan 8.280 nan 0.000 0.470 91 Y N 2.154 122.706 120.300 0.420 0.000 2.330 91 Y HA 0.470 5.019 4.550 -0.001 0.000 0.336 91 Y C 0.736 176.764 175.900 0.213 0.000 1.036 91 Y CA -2.355 55.916 58.100 0.286 0.000 1.125 91 Y CB 0.607 39.164 38.460 0.161 0.000 1.194 91 Y HN 0.727 nan 8.280 nan 0.000 0.469 92 c N 2.873 121.518 118.600 0.076 0.000 2.347 92 c HA 0.859 5.429 4.570 -0.001 0.000 0.366 92 c C -0.247 173.590 174.090 -0.422 0.000 1.241 92 c CA -0.413 55.537 56.329 -0.633 0.000 2.360 92 c CB 1.362 43.132 42.510 -1.234 0.000 2.290 92 c HN 0.931 nan 8.230 nan 0.000 0.587 93 Q N 0.447 119.844 119.800 -0.672 0.000 2.522 93 Q HA 0.429 4.768 4.340 -0.001 0.000 0.285 93 Q C -2.093 173.558 176.000 -0.582 0.000 0.982 93 Q CA -0.186 55.193 55.803 -0.706 0.000 0.805 93 Q CB 2.178 30.276 28.738 -1.066 0.000 1.457 93 Q HN 0.955 nan 8.270 nan 0.000 0.394 94 Q N 1.548 121.063 119.800 -0.475 0.000 2.275 94 Q HA 0.442 4.782 4.340 -0.001 0.000 0.266 94 Q C -1.689 174.147 176.000 -0.273 0.000 1.002 94 Q CA -0.327 55.279 55.803 -0.327 0.000 0.761 94 Q CB 1.973 30.548 28.738 -0.271 0.000 1.255 94 Q HN 0.625 nan 8.270 nan 0.000 0.446 95 S N 3.446 119.045 115.700 -0.168 0.000 2.439 95 S HA 0.289 4.758 4.470 -0.001 0.000 0.282 95 S C -0.721 173.696 174.600 -0.305 0.000 1.170 95 S CA -0.574 57.498 58.200 -0.213 0.000 1.054 95 S CB 0.801 64.078 63.200 0.128 0.000 0.956 95 S HN 0.554 nan 8.310 nan 0.000 0.490 96 D N 1.443 121.570 120.400 -0.455 0.000 2.326 96 D HA 0.320 4.959 4.640 -0.001 0.000 0.251 96 D C 0.987 177.149 176.300 -0.231 0.000 1.023 96 D CA -0.682 53.127 54.000 -0.319 0.000 0.966 96 D CB 0.983 41.603 40.800 -0.299 0.000 1.156 96 D HN 0.469 nan 8.370 nan 0.000 0.494 97 E N 0.038 120.163 120.200 -0.124 0.000 2.226 97 E HA -0.084 4.266 4.350 -0.001 0.000 0.238 97 E C 1.781 178.455 176.600 0.123 0.000 0.859 97 E CA 0.354 56.763 56.400 0.015 0.000 1.114 97 E CB -0.186 29.527 29.700 0.022 0.000 1.184 97 E HN 0.607 nan 8.360 nan 0.000 0.517 98 Y N 0.358 120.621 120.300 -0.061 0.000 2.314 98 Y HA 0.181 4.731 4.550 -0.001 0.000 0.293 98 Y C -1.301 174.552 175.900 -0.079 0.000 1.129 98 Y CA -0.126 57.930 58.100 -0.073 0.000 1.201 98 Y CB -1.591 36.805 38.460 -0.106 0.000 0.999 98 Y HN 0.023 nan 8.280 nan 0.000 0.541 99 P HA 0.044 nan 4.420 nan 0.000 0.214 99 P C -1.130 176.092 177.300 -0.131 0.000 1.826 99 P CA -0.344 62.608 63.100 -0.246 0.000 0.977 99 P CB -0.957 30.512 31.700 -0.385 0.000 1.930 100 Y N 2.347 122.548 120.300 -0.165 0.000 2.887 100 Y HA 0.081 4.630 4.550 -0.001 0.000 0.350 100 Y C 0.417 176.189 175.900 -0.214 0.000 1.294 100 Y CA 1.148 59.133 58.100 -0.192 0.000 1.622 100 Y CB -0.140 38.249 38.460 -0.119 0.000 1.201 100 Y HN 0.223 nan 8.280 nan 0.000 0.546 101 M N 5.256 124.365 119.600 -0.817 0.000 2.724 101 M HA 0.242 4.721 4.480 -0.001 0.000 0.280 101 M C -2.255 173.557 176.300 -0.813 0.000 1.090 101 M CA -0.458 54.459 55.300 -0.639 0.000 0.838 101 M CB 1.404 33.818 32.600 -0.309 0.000 1.729 101 M HN 0.410 nan 8.290 nan 0.000 0.530 102 Y N 1.077 121.165 120.300 -0.353 0.000 2.328 102 Y HA 0.635 5.184 4.550 -0.001 0.000 0.333 102 Y C -0.243 175.461 175.900 -0.327 0.000 0.958 102 Y CA -0.399 57.484 58.100 -0.362 0.000 1.167 102 Y CB 2.096 40.369 38.460 -0.311 0.000 1.151 102 Y HN 0.466 nan 8.280 nan 0.000 0.470 103 T N 3.713 118.088 114.554 -0.297 0.000 2.908 103 T HA 0.652 5.001 4.350 -0.001 0.000 0.290 103 T C -0.975 173.477 174.700 -0.414 0.000 1.034 103 T CA -0.778 61.178 62.100 -0.240 0.000 1.010 103 T CB 1.190 69.952 68.868 -0.177 0.000 1.068 103 T HN 0.215 nan 8.240 nan 0.000 0.481 104 F N -0.285 119.587 119.950 -0.130 0.000 2.579 104 F HA 0.636 5.163 4.527 -0.001 0.000 0.324 104 F C 1.268 176.977 175.800 -0.151 0.000 1.058 104 F CA -0.895 57.010 58.000 -0.159 0.000 0.944 104 F CB 1.826 40.747 39.000 -0.132 0.000 1.245 104 F HN 0.732 nan 8.300 nan 0.000 0.477 105 G N -0.241 108.595 108.800 0.060 0.000 3.159 105 G HA2 0.479 4.439 3.960 -0.001 0.000 0.232 105 G HA3 0.479 4.439 3.960 -0.001 0.000 0.232 105 G C 0.454 175.332 174.900 -0.038 0.000 1.116 105 G CA 0.270 45.364 45.100 -0.010 0.000 0.767 105 G HN 1.211 nan 8.290 nan 0.000 0.547 106 G N -1.207 107.518 108.800 -0.126 0.000 2.358 106 G HA2 0.473 4.432 3.960 -0.001 0.000 0.198 106 G HA3 0.473 4.432 3.960 -0.001 0.000 0.198 106 G C -0.113 174.630 174.900 -0.262 0.000 1.220 106 G CA -0.180 44.778 45.100 -0.237 0.000 1.187 106 G HN 1.405 nan 8.290 nan 0.000 0.544 107 G N -1.173 107.584 108.800 -0.071 0.000 2.766 107 G HA2 0.680 4.639 3.960 -0.001 0.000 0.297 107 G HA3 0.680 4.639 3.960 -0.001 0.000 0.297 107 G C -0.051 174.949 174.900 0.167 0.000 1.431 107 G CA 1.062 46.258 45.100 0.160 0.000 1.042 107 G HN 1.819 nan 8.290 nan 0.000 0.542 108 T N -0.899 113.795 114.554 0.234 0.000 3.783 108 T HA 0.286 4.636 4.350 -0.001 0.000 0.262 108 T C 0.523 175.260 174.700 0.061 0.000 1.381 108 T CA -0.568 61.628 62.100 0.160 0.000 1.155 108 T CB 0.028 69.028 68.868 0.221 0.000 1.256 108 T HN 0.543 nan 8.240 nan 0.000 0.807 109 K N 2.070 122.487 120.400 0.029 0.000 2.513 109 K HA 0.019 4.338 4.320 -0.001 0.000 0.275 109 K C -0.448 176.105 176.600 -0.078 0.000 1.025 109 K CA 0.072 56.327 56.287 -0.052 0.000 1.125 109 K CB 0.174 32.668 32.500 -0.010 0.000 0.843 109 K HN 0.575 nan 8.250 nan 0.000 0.486 110 L N 4.915 126.036 121.223 -0.170 0.000 2.307 110 L HA 0.245 4.584 4.340 -0.001 0.000 0.282 110 L C -0.223 176.610 176.870 -0.062 0.000 1.051 110 L CA -0.321 54.459 54.840 -0.100 0.000 0.804 110 L CB 1.132 43.118 42.059 -0.122 0.000 1.197 110 L HN 0.734 nan 8.230 nan 0.000 0.431 111 E N 5.523 125.709 120.200 -0.023 0.000 2.216 111 E HA 0.324 4.673 4.350 -0.001 0.000 0.260 111 E C -0.646 175.953 176.600 -0.002 0.000 0.880 111 E CA -0.744 55.648 56.400 -0.013 0.000 0.765 111 E CB 1.945 31.640 29.700 -0.009 0.000 1.174 111 E HN 0.585 nan 8.360 nan 0.000 0.417 112 I N -0.157 120.414 120.570 0.000 0.000 2.471 112 I HA 0.285 4.454 4.170 -0.001 0.000 0.286 112 I C -0.392 175.726 176.117 0.003 0.000 1.079 112 I CA -0.791 60.512 61.300 0.005 0.000 1.398 112 I CB 0.574 38.578 38.000 0.007 0.000 1.403 112 I HN 0.309 nan 8.210 nan 0.000 0.530 113 K N 5.662 126.064 120.400 0.003 0.000 2.436 113 K HA 0.206 4.526 4.320 -0.001 0.000 0.282 113 K C 0.967 177.567 176.600 0.001 0.000 1.044 113 K CA 0.379 56.667 56.287 0.002 0.000 1.028 113 K CB 0.441 32.943 32.500 0.002 0.000 0.919 113 K HN 0.803 nan 8.250 nan 0.000 0.474 114 R N 0.000 120.500 120.500 0.001 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 114 R CA 0.000 56.100 56.100 0.000 0.000 0.921 114 R CB 0.000 30.300 30.300 0.000 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535