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 1lli_1_B DATA FIRST_RESID 1 DATA SEQUENCE STKKKPLTQE QLEDARRLKA IYEKKKNELG LSQESLADKL GMGQSGIGAL DATA SEQUENCE FNGINALNAY NAALLAKILK VSVEEFSPSI AREIYEMYEA VS 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 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 T N 1.324 115.878 114.554 0.001 0.000 2.684 2 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 2 T C 0.626 175.327 174.700 0.002 0.000 1.032 2 T CA 1.761 63.861 62.100 0.001 0.000 1.155 2 T CB -0.471 68.397 68.868 0.001 0.000 0.857 2 T HN 0.361 nan 8.240 nan 0.000 0.457 3 K N 2.016 122.418 120.400 0.002 0.000 2.436 3 K HA 0.318 4.633 4.320 -0.008 0.000 0.275 3 K C -0.016 176.587 176.600 0.005 0.000 0.999 3 K CA 0.702 56.991 56.287 0.004 0.000 0.980 3 K CB 0.370 32.873 32.500 0.004 0.000 0.919 3 K HN 0.311 nan 8.250 nan 0.000 0.484 4 K N 2.223 122.627 120.400 0.005 0.000 2.513 4 K HA 0.310 4.625 4.320 -0.008 0.000 0.251 4 K C -0.873 175.732 176.600 0.008 0.000 0.939 4 K CA -1.093 55.199 56.287 0.007 0.000 0.793 4 K CB 1.816 34.320 32.500 0.006 0.000 1.241 4 K HN 0.166 nan 8.250 nan 0.000 0.431 5 K N 2.592 122.999 120.400 0.010 0.000 2.143 5 K HA 0.348 4.663 4.320 -0.008 0.000 0.272 5 K C -2.200 174.408 176.600 0.012 0.000 1.001 5 K CA -2.049 54.245 56.287 0.011 0.000 0.915 5 K CB 0.386 32.893 32.500 0.012 0.000 1.047 5 K HN 0.485 nan 8.250 nan 0.000 0.458 6 P HA 0.017 nan 4.420 nan 0.000 0.264 6 P C -0.187 177.123 177.300 0.016 0.000 1.183 6 P CA -0.420 62.689 63.100 0.014 0.000 0.763 6 P CB 0.353 32.060 31.700 0.012 0.000 0.807 7 L N 2.632 123.866 121.223 0.019 0.000 2.473 7 L HA 0.145 4.480 4.340 -0.008 0.000 0.268 7 L C 1.686 178.568 176.870 0.021 0.000 1.215 7 L CA 0.588 55.442 54.840 0.023 0.000 0.823 7 L CB -0.230 41.845 42.059 0.027 0.000 1.099 7 L HN 0.563 nan 8.230 nan 0.000 0.483 8 T N -1.401 113.167 114.554 0.022 0.000 2.788 8 T HA 0.167 4.513 4.350 -0.008 0.000 0.280 8 T C 0.909 175.621 174.700 0.020 0.000 0.984 8 T CA -0.455 61.656 62.100 0.020 0.000 0.972 8 T CB 0.425 69.304 68.868 0.020 0.000 1.039 8 T HN 0.571 nan 8.240 nan 0.000 0.530 9 Q N -0.182 119.629 119.800 0.018 0.000 2.152 9 Q HA -0.203 4.132 4.340 -0.008 0.000 0.206 9 Q C 2.237 178.249 176.000 0.021 0.000 0.985 9 Q CA 2.032 57.846 55.803 0.018 0.000 0.863 9 Q CB -0.163 28.584 28.738 0.015 0.000 0.904 9 Q HN 0.881 nan 8.270 nan 0.000 0.422 10 E N 0.384 120.597 120.200 0.022 0.000 2.107 10 E HA -0.178 4.168 4.350 -0.008 0.000 0.191 10 E C 1.929 178.549 176.600 0.033 0.000 0.982 10 E CA 0.667 57.081 56.400 0.024 0.000 0.809 10 E CB 0.212 29.925 29.700 0.021 0.000 0.756 10 E HN 0.365 nan 8.360 nan 0.000 0.459 11 Q N 0.062 119.883 119.800 0.035 0.000 2.123 11 Q HA -0.097 4.238 4.340 -0.008 0.000 0.199 11 Q C 2.366 178.393 176.000 0.046 0.000 0.966 11 Q CA 0.875 56.704 55.803 0.044 0.000 0.845 11 Q CB 0.075 28.837 28.738 0.041 0.000 0.907 11 Q HN 0.349 nan 8.270 nan 0.000 0.439 12 L N 0.489 121.733 121.223 0.036 0.000 2.017 12 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 12 L C 2.320 179.210 176.870 0.033 0.000 1.073 12 L CA 1.248 56.107 54.840 0.033 0.000 0.745 12 L CB -0.337 41.738 42.059 0.026 0.000 0.894 12 L HN 0.275 nan 8.230 nan 0.000 0.432 13 E N -0.076 120.143 120.200 0.032 0.000 2.150 13 E HA -0.219 4.126 4.350 -0.008 0.000 0.193 13 E C 1.666 178.293 176.600 0.045 0.000 0.985 13 E CA 1.065 57.483 56.400 0.031 0.000 0.814 13 E CB 0.162 29.878 29.700 0.027 0.000 0.752 13 E HN 0.424 nan 8.360 nan 0.000 0.466 14 D N 0.049 120.487 120.400 0.063 0.000 2.117 14 D HA -0.141 4.494 4.640 -0.008 0.000 0.197 14 D C 1.787 178.144 176.300 0.095 0.000 0.987 14 D CA 1.247 55.314 54.000 0.111 0.000 0.829 14 D CB -0.282 40.600 40.800 0.136 0.000 0.961 14 D HN 0.209 nan 8.370 nan 0.000 0.460 15 A N 0.955 123.809 122.820 0.056 0.000 1.902 15 A HA -0.180 4.135 4.320 -0.008 0.000 0.217 15 A C 2.209 179.774 177.584 -0.032 0.000 1.181 15 A CA 1.221 53.269 52.037 0.017 0.000 0.623 15 A CB -0.317 18.709 19.000 0.043 0.000 0.818 15 A HN 0.000 nan 8.150 nan 0.000 0.443 16 R N -0.069 120.428 120.500 -0.004 0.000 2.075 16 R HA -0.027 4.308 4.340 -0.008 0.000 0.232 16 R C 2.279 178.559 176.300 -0.033 0.000 1.126 16 R CA 1.539 57.632 56.100 -0.013 0.000 0.963 16 R CB -0.464 29.840 30.300 0.008 0.000 0.858 16 R HN 0.590 nan 8.270 nan 0.000 0.435 17 R N 0.145 120.641 120.500 -0.007 0.000 2.115 17 R HA -0.124 4.211 4.340 -0.008 0.000 0.230 17 R C 2.247 178.502 176.300 -0.076 0.000 1.111 17 R CA 1.029 57.130 56.100 0.001 0.000 0.976 17 R CB -0.366 29.983 30.300 0.082 0.000 0.870 17 R HN 0.095 nan 8.270 nan 0.000 0.445 18 L N 1.505 122.615 121.223 -0.188 0.000 2.027 18 L HA -0.137 4.198 4.340 -0.008 0.000 0.206 18 L C 2.164 178.673 176.870 -0.601 0.000 1.074 18 L CA 1.853 56.381 54.840 -0.520 0.000 0.745 18 L CB -0.398 41.248 42.059 -0.688 0.000 0.898 18 L HN -0.052 nan 8.230 nan 0.000 0.433 19 K N -0.682 119.395 120.400 -0.538 0.000 2.032 19 K HA -0.191 4.124 4.320 -0.008 0.000 0.209 19 K C 2.037 178.540 176.600 -0.162 0.000 1.048 19 K CA 1.399 57.419 56.287 -0.446 0.000 0.927 19 K CB -0.313 32.092 32.500 -0.159 0.000 0.712 19 K HN 0.469 nan 8.250 nan 0.000 0.441 20 A N 1.441 124.195 122.820 -0.111 0.000 1.917 20 A HA -0.212 4.103 4.320 -0.008 0.000 0.219 20 A C 2.088 179.631 177.584 -0.067 0.000 1.182 20 A CA 1.788 53.790 52.037 -0.059 0.000 0.633 20 A CB -0.677 18.298 19.000 -0.042 0.000 0.819 20 A HN 0.369 nan 8.150 nan 0.000 0.448 21 I N -2.177 118.333 120.570 -0.099 0.000 2.252 21 I HA -0.247 3.918 4.170 -0.008 0.000 0.245 21 I C 2.490 178.557 176.117 -0.084 0.000 1.102 21 I CA 1.796 63.045 61.300 -0.085 0.000 1.385 21 I CB -0.402 37.539 38.000 -0.098 0.000 1.064 21 I HN 0.590 nan 8.210 nan 0.000 0.414 22 Y N 2.019 122.174 120.300 -0.241 0.000 2.181 22 Y HA -0.236 4.314 4.550 -0.001 0.000 0.288 22 Y C 2.486 178.344 175.900 -0.070 0.000 1.146 22 Y CA 1.562 59.562 58.100 -0.168 0.000 1.164 22 Y CB -0.101 38.202 38.460 -0.262 0.000 0.982 22 Y HN 0.086 nan 8.280 nan 0.000 0.515 23 E N 0.773 120.894 120.200 -0.132 0.000 2.072 23 E HA -0.177 4.168 4.350 -0.008 0.000 0.191 23 E C 2.026 178.517 176.600 -0.182 0.000 0.985 23 E CA 1.395 57.689 56.400 -0.177 0.000 0.801 23 E CB -0.282 29.412 29.700 -0.009 0.000 0.750 23 E HN 0.514 nan 8.360 nan 0.000 0.452 24 K N 0.448 120.775 120.400 -0.122 0.000 2.280 24 K HA -0.102 4.214 4.320 -0.008 0.000 0.202 24 K C 1.789 178.321 176.600 -0.114 0.000 1.047 24 K CA 1.055 57.285 56.287 -0.096 0.000 0.942 24 K CB 0.106 32.568 32.500 -0.063 0.000 0.739 24 K HN -0.068 nan 8.250 nan 0.000 0.457 25 K N -0.383 119.920 120.400 -0.161 0.000 2.450 25 K HA 0.040 4.355 4.320 -0.008 0.000 0.206 25 K C 1.322 177.801 176.600 -0.203 0.000 1.148 25 K CA -0.055 56.145 56.287 -0.144 0.000 1.014 25 K CB 0.686 33.130 32.500 -0.093 0.000 0.966 25 K HN 0.039 nan 8.250 nan 0.000 0.566 26 K N 1.568 121.737 120.400 -0.386 0.000 2.020 26 K HA -0.198 4.117 4.320 -0.008 0.000 0.212 26 K C 1.448 177.935 176.600 -0.189 0.000 1.050 26 K CA 2.068 58.107 56.287 -0.415 0.000 0.929 26 K CB -0.456 31.598 32.500 -0.744 0.000 0.714 26 K HN 0.142 nan 8.250 nan 0.000 0.443 27 N N 0.445 119.057 118.700 -0.147 0.000 2.422 27 N HA -0.127 4.609 4.740 -0.008 0.000 0.181 27 N C 1.600 177.075 175.510 -0.059 0.000 1.080 27 N CA 0.450 53.452 53.050 -0.079 0.000 0.893 27 N CB 0.100 38.550 38.487 -0.061 0.000 0.973 27 N HN 0.418 nan 8.380 nan 0.000 0.456 28 E N 1.504 121.664 120.200 -0.066 0.000 2.150 28 E HA -0.072 4.273 4.350 -0.008 0.000 0.193 28 E C 1.540 178.119 176.600 -0.036 0.000 0.985 28 E CA 0.665 57.038 56.400 -0.046 0.000 0.814 28 E CB 0.105 29.777 29.700 -0.048 0.000 0.752 28 E HN 0.433 nan 8.360 nan 0.000 0.466 29 L N -0.631 120.568 121.223 -0.041 0.000 2.585 29 L HA 0.220 4.555 4.340 -0.008 0.000 0.226 29 L C 1.110 177.974 176.870 -0.010 0.000 1.113 29 L CA 0.382 55.210 54.840 -0.020 0.000 0.876 29 L CB 0.458 42.509 42.059 -0.013 0.000 1.072 29 L HN 0.276 nan 8.230 nan 0.000 0.468 30 G N 1.418 110.207 108.800 -0.019 0.000 2.289 30 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.280 30 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.280 30 G C -0.298 174.614 174.900 0.020 0.000 1.089 30 G CA -0.158 44.939 45.100 -0.004 0.000 0.939 30 G HN 0.188 nan 8.290 nan 0.000 0.499 31 L N 0.574 121.812 121.223 0.024 0.000 2.334 31 L HA 0.808 5.143 4.340 -0.008 0.000 0.276 31 L C 0.706 177.672 176.870 0.161 0.000 1.014 31 L CA -0.451 54.453 54.840 0.107 0.000 0.815 31 L CB 2.149 44.316 42.059 0.181 0.000 1.268 31 L HN 0.470 nan 8.230 nan 0.000 0.428 32 S N 0.309 116.123 115.700 0.191 0.000 2.671 32 S HA 0.350 4.815 4.470 -0.008 0.000 0.299 32 S C 0.237 174.933 174.600 0.159 0.000 1.116 32 S CA -0.888 57.443 58.200 0.218 0.000 0.912 32 S CB 1.918 65.178 63.200 0.100 0.000 1.130 32 S HN 0.649 nan 8.310 nan 0.000 0.501 33 Q N -0.064 119.758 119.800 0.036 0.000 2.181 33 Q HA -0.149 4.186 4.340 -0.008 0.000 0.205 33 Q C 1.326 177.244 176.000 -0.136 0.000 0.980 33 Q CA 1.655 57.337 55.803 -0.201 0.000 0.862 33 Q CB -0.171 28.398 28.738 -0.282 0.000 0.905 33 Q HN 0.782 nan 8.270 nan 0.000 0.429 34 E N 0.081 120.246 120.200 -0.059 0.000 2.299 34 E HA -0.080 4.265 4.350 -0.008 0.000 0.193 34 E C 1.852 178.436 176.600 -0.026 0.000 0.998 34 E CA 1.025 57.395 56.400 -0.050 0.000 0.851 34 E CB 0.080 29.761 29.700 -0.031 0.000 0.795 34 E HN 0.310 nan 8.360 nan 0.000 0.492 35 S N -0.042 115.660 115.700 0.003 0.000 2.371 35 S HA -0.102 4.363 4.470 -0.008 0.000 0.224 35 S C 2.085 176.690 174.600 0.007 0.000 1.029 35 S CA 0.840 59.049 58.200 0.015 0.000 0.978 35 S CB -0.631 62.592 63.200 0.038 0.000 0.833 35 S HN 0.290 nan 8.310 nan 0.000 0.466 36 L N 1.692 122.918 121.223 0.005 0.000 2.012 36 L HA -0.142 4.193 4.340 -0.008 0.000 0.210 36 L C 3.276 180.115 176.870 -0.053 0.000 1.073 36 L CA 1.445 56.276 54.840 -0.015 0.000 0.748 36 L CB -1.086 40.944 42.059 -0.048 0.000 0.891 36 L HN 0.490 nan 8.230 nan 0.000 0.431 37 A N 0.005 122.772 122.820 -0.089 0.000 1.892 37 A HA -0.275 4.040 4.320 -0.008 0.000 0.218 37 A C 1.926 179.485 177.584 -0.041 0.000 1.188 37 A CA 2.242 54.230 52.037 -0.083 0.000 0.631 37 A CB -0.649 18.294 19.000 -0.095 0.000 0.822 37 A HN 0.410 nan 8.150 nan 0.000 0.447 38 D N -0.160 120.224 120.400 -0.027 0.000 2.123 38 D HA -0.129 4.506 4.640 -0.008 0.000 0.196 38 D C 1.875 178.175 176.300 -0.001 0.000 0.992 38 D CA 1.204 55.197 54.000 -0.011 0.000 0.833 38 D CB -0.220 40.576 40.800 -0.006 0.000 0.954 38 D HN 0.261 nan 8.370 nan 0.000 0.455 39 K N 0.424 120.824 120.400 0.001 0.000 2.103 39 K HA -0.035 4.280 4.320 -0.008 0.000 0.207 39 K C 1.956 178.562 176.600 0.010 0.000 1.048 39 K CA 0.421 56.713 56.287 0.008 0.000 0.930 39 K CB -0.329 32.177 32.500 0.011 0.000 0.716 39 K HN 0.273 nan 8.250 nan 0.000 0.444 40 L N 0.168 121.391 121.223 0.001 0.000 2.592 40 L HA 0.104 4.439 4.340 -0.008 0.000 0.227 40 L C 0.566 177.450 176.870 0.024 0.000 1.127 40 L CA 0.427 55.273 54.840 0.010 0.000 0.884 40 L CB -0.644 41.409 42.059 -0.009 0.000 1.065 40 L HN 0.355 nan 8.230 nan 0.000 0.457 41 G N 2.144 110.953 108.800 0.016 0.000 2.295 41 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.287 41 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.287 41 G C 0.058 174.962 174.900 0.007 0.000 1.055 41 G CA 0.977 46.087 45.100 0.017 0.000 0.922 41 G HN 0.518 nan 8.290 nan 0.000 0.503 42 M N -2.490 117.104 119.600 -0.011 0.000 3.079 42 M HA 0.822 5.297 4.480 -0.008 0.000 0.277 42 M C 0.429 176.706 176.300 -0.039 0.000 1.317 42 M CA -0.532 54.755 55.300 -0.022 0.000 0.793 42 M CB 0.817 33.402 32.600 -0.025 0.000 1.690 42 M HN 0.672 nan 8.290 nan 0.000 0.451 43 G N -0.244 108.527 108.800 -0.048 0.000 2.522 43 G HA2 0.306 4.262 3.960 -0.008 0.000 0.304 43 G HA3 0.306 4.262 3.960 -0.008 0.000 0.304 43 G C 0.053 174.899 174.900 -0.090 0.000 1.210 43 G CA -0.395 44.670 45.100 -0.057 0.000 0.960 43 G HN 0.841 nan 8.290 nan 0.000 0.497 44 Q N -0.140 119.604 119.800 -0.093 0.000 2.181 44 Q HA -0.159 4.176 4.340 -0.008 0.000 0.205 44 Q C 2.393 178.308 176.000 -0.141 0.000 0.980 44 Q CA 2.164 57.888 55.803 -0.132 0.000 0.862 44 Q CB -0.357 28.320 28.738 -0.102 0.000 0.905 44 Q HN 0.589 nan 8.270 nan 0.000 0.429 45 S N -1.038 114.601 115.700 -0.101 0.000 2.428 45 S HA -0.015 4.451 4.470 -0.008 0.000 0.230 45 S C 1.984 176.520 174.600 -0.107 0.000 1.014 45 S CA 0.745 58.888 58.200 -0.095 0.000 0.957 45 S CB -0.564 62.600 63.200 -0.061 0.000 0.784 45 S HN 0.483 nan 8.310 nan 0.000 0.499 46 G N 2.753 111.490 108.800 -0.105 0.000 2.421 46 G HA2 -0.085 3.870 3.960 -0.008 0.000 0.216 46 G HA3 -0.085 3.870 3.960 -0.008 0.000 0.216 46 G C 1.335 176.143 174.900 -0.153 0.000 1.171 46 G CA 0.919 45.961 45.100 -0.097 0.000 0.775 46 G HN 0.450 nan 8.290 nan 0.000 0.543 47 I N 1.907 122.330 120.570 -0.246 0.000 2.315 47 I HA -0.074 4.091 4.170 -0.008 0.000 0.248 47 I C 3.041 178.824 176.117 -0.556 0.000 1.117 47 I CA 1.285 62.306 61.300 -0.466 0.000 1.404 47 I CB -1.546 36.087 38.000 -0.612 0.000 1.071 47 I HN 0.237 nan 8.210 nan 0.000 0.419 48 G N 0.955 109.534 108.800 -0.370 0.000 2.446 48 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.217 48 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.217 48 G C 1.876 176.694 174.900 -0.137 0.000 1.168 48 G CA 1.113 46.060 45.100 -0.255 0.000 0.771 48 G HN 0.483 nan 8.290 nan 0.000 0.551 49 A N 0.357 123.115 122.820 -0.104 0.000 1.933 49 A HA 0.081 4.396 4.320 -0.008 0.000 0.218 49 A C 2.470 180.050 177.584 -0.007 0.000 1.175 49 A CA 1.404 53.416 52.037 -0.042 0.000 0.628 49 A CB -0.367 18.611 19.000 -0.037 0.000 0.814 49 A HN 0.373 nan 8.150 nan 0.000 0.444 50 L N -1.897 119.319 121.223 -0.013 0.000 2.023 50 L HA -0.101 4.234 4.340 -0.008 0.000 0.205 50 L C 2.384 179.383 176.870 0.215 0.000 1.073 50 L CA 1.003 55.892 54.840 0.082 0.000 0.745 50 L CB -0.563 41.552 42.059 0.093 0.000 0.900 50 L HN 0.315 nan 8.230 nan 0.000 0.435 51 F N 0.094 119.981 119.950 -0.106 0.000 2.293 51 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 51 F C 2.028 177.789 175.800 -0.066 0.000 1.086 51 F CA 0.757 58.690 58.000 -0.112 0.000 1.375 51 F CB -0.815 38.088 39.000 -0.162 0.000 1.045 51 F HN 0.190 nan 8.300 nan 0.000 0.516 52 N N -0.380 118.412 118.700 0.153 0.000 2.268 52 N HA 0.126 4.861 4.740 -0.008 0.000 0.204 52 N C 1.394 176.936 175.510 0.054 0.000 1.124 52 N CA 0.815 53.913 53.050 0.080 0.000 0.838 52 N CB 0.349 38.863 38.487 0.045 0.000 0.994 52 N HN 0.264 nan 8.380 nan 0.000 0.489 53 G N 1.266 110.102 108.800 0.059 0.000 2.221 53 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.265 53 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.265 53 G C 0.810 175.730 174.900 0.033 0.000 1.041 53 G CA 0.261 45.388 45.100 0.045 0.000 0.807 53 G HN 0.399 nan 8.290 nan 0.000 0.502 54 I N -0.826 119.760 120.570 0.027 0.000 2.729 54 I HA 0.140 4.305 4.170 -0.008 0.000 0.256 54 I C 1.030 177.158 176.117 0.019 0.000 1.115 54 I CA 0.270 61.580 61.300 0.017 0.000 1.446 54 I CB -0.015 37.989 38.000 0.007 0.000 1.176 54 I HN 0.113 nan 8.210 nan 0.000 0.446 55 N N 1.004 119.717 118.700 0.021 0.000 2.384 55 N HA 0.538 5.273 4.740 -0.008 0.000 0.301 55 N C -0.678 174.855 175.510 0.039 0.000 1.133 55 N CA -0.343 52.722 53.050 0.024 0.000 0.853 55 N CB 1.766 40.264 38.487 0.017 0.000 1.241 55 N HN 0.034 nan 8.380 nan 0.000 0.502 56 A N 1.311 124.157 122.820 0.042 0.000 2.304 56 A HA 0.529 4.845 4.320 -0.008 0.000 0.301 56 A C 0.228 177.853 177.584 0.068 0.000 1.132 56 A CA -0.545 51.524 52.037 0.054 0.000 0.819 56 A CB 0.213 19.241 19.000 0.048 0.000 1.094 56 A HN 0.654 nan 8.150 nan 0.000 0.492 57 L N 1.982 123.257 121.223 0.087 0.000 2.467 57 L HA 0.141 4.476 4.340 -0.008 0.000 0.270 57 L C 0.607 177.536 176.870 0.097 0.000 1.205 57 L CA -0.221 54.684 54.840 0.108 0.000 0.828 57 L CB 0.307 42.461 42.059 0.158 0.000 1.101 57 L HN 1.010 nan 8.230 nan 0.000 0.479 58 N N 1.140 119.904 118.700 0.105 0.000 2.815 58 N HA 0.473 5.209 4.740 -0.008 0.000 0.315 58 N C 0.144 175.724 175.510 0.115 0.000 1.320 58 N CA -0.285 52.826 53.050 0.102 0.000 0.846 58 N CB 0.990 39.540 38.487 0.105 0.000 1.344 58 N HN 0.451 nan 8.380 nan 0.000 0.593 59 A N -1.163 121.727 122.820 0.116 0.000 1.968 59 A HA -0.071 4.245 4.320 -0.008 0.000 0.217 59 A C 1.745 179.409 177.584 0.134 0.000 1.169 59 A CA 0.847 52.948 52.037 0.107 0.000 0.638 59 A CB -1.196 17.861 19.000 0.094 0.000 0.812 59 A HN 0.670 nan 8.150 nan 0.000 0.446 60 Y N 1.520 121.850 120.300 0.049 0.000 2.109 60 Y HA -0.209 4.333 4.550 -0.013 0.000 0.285 60 Y C 2.270 178.209 175.900 0.065 0.000 1.131 60 Y CA 1.987 60.117 58.100 0.049 0.000 1.121 60 Y CB -0.436 38.047 38.460 0.039 0.000 0.987 60 Y HN 0.306 nan 8.280 nan 0.000 0.495 61 N N 0.544 119.232 118.700 -0.020 0.000 2.037 61 N HA -0.252 4.483 4.740 -0.008 0.000 0.196 61 N C 1.991 177.506 175.510 0.007 0.000 1.034 61 N CA 1.906 54.936 53.050 -0.034 0.000 0.861 61 N CB -1.027 37.503 38.487 0.073 0.000 1.039 61 N HN 0.523 nan 8.380 nan 0.000 0.427 62 A N 0.632 123.517 122.820 0.109 0.000 1.940 62 A HA -0.024 4.292 4.320 -0.008 0.000 0.219 62 A C 2.341 180.046 177.584 0.201 0.000 1.176 62 A CA 2.135 54.331 52.037 0.265 0.000 0.631 62 A CB -0.747 18.387 19.000 0.223 0.000 0.814 62 A HN 0.378 nan 8.150 nan 0.000 0.446 63 A N -0.378 122.458 122.820 0.026 0.000 1.897 63 A HA 0.091 4.406 4.320 -0.008 0.000 0.215 63 A C 2.146 179.694 177.584 -0.060 0.000 1.181 63 A CA 1.237 53.261 52.037 -0.021 0.000 0.620 63 A CB -0.534 18.427 19.000 -0.065 0.000 0.821 63 A HN 0.451 nan 8.150 nan 0.000 0.443 64 L N -0.519 120.594 121.223 -0.183 0.000 2.012 64 L HA -0.198 4.137 4.340 -0.008 0.000 0.210 64 L C 2.561 179.411 176.870 -0.034 0.000 1.073 64 L CA 1.247 55.994 54.840 -0.155 0.000 0.748 64 L CB -0.647 41.272 42.059 -0.233 0.000 0.891 64 L HN 0.354 nan 8.230 nan 0.000 0.431 65 L N -0.455 120.772 121.223 0.008 0.000 2.083 65 L HA -0.181 4.154 4.340 -0.008 0.000 0.209 65 L C 2.881 179.793 176.870 0.071 0.000 1.083 65 L CA 1.009 55.865 54.840 0.028 0.000 0.752 65 L CB -0.721 41.332 42.059 -0.011 0.000 0.899 65 L HN 0.250 nan 8.230 nan 0.000 0.433 66 A N 0.193 123.129 122.820 0.193 0.000 1.902 66 A HA -0.222 4.094 4.320 -0.008 0.000 0.217 66 A C 2.341 179.990 177.584 0.107 0.000 1.181 66 A CA 1.697 53.879 52.037 0.242 0.000 0.623 66 A CB -0.302 18.839 19.000 0.234 0.000 0.818 66 A HN 0.314 nan 8.150 nan 0.000 0.443 67 K N -0.431 120.005 120.400 0.060 0.000 2.001 67 K HA -0.026 4.290 4.320 -0.008 0.000 0.208 67 K C 1.846 178.465 176.600 0.031 0.000 1.048 67 K CA 1.551 57.856 56.287 0.031 0.000 0.932 67 K CB -0.380 32.125 32.500 0.009 0.000 0.715 67 K HN 0.520 nan 8.250 nan 0.000 0.437 68 I N 1.178 121.766 120.570 0.030 0.000 2.163 68 I HA -0.282 3.883 4.170 -0.008 0.000 0.243 68 I C 1.917 178.059 176.117 0.042 0.000 1.085 68 I CA 1.342 62.663 61.300 0.034 0.000 1.347 68 I CB -0.235 37.788 38.000 0.038 0.000 1.044 68 I HN 0.123 nan 8.210 nan 0.000 0.408 69 L N 0.570 121.821 121.223 0.047 0.000 2.599 69 L HA 0.008 4.343 4.340 -0.008 0.000 0.230 69 L C 0.414 177.305 176.870 0.035 0.000 1.141 69 L CA 0.218 55.082 54.840 0.040 0.000 0.877 69 L CB -0.459 41.612 42.059 0.020 0.000 1.009 69 L HN 0.190 nan 8.230 nan 0.000 0.447 70 K N 0.238 120.661 120.400 0.038 0.000 3.311 70 K HA -0.177 4.138 4.320 -0.008 0.000 0.270 70 K C -0.475 176.148 176.600 0.038 0.000 0.927 70 K CA 0.499 56.804 56.287 0.032 0.000 0.706 70 K CB -1.703 30.807 32.500 0.017 0.000 1.418 70 K HN 0.341 nan 8.250 nan 0.000 0.459 71 V N -3.188 116.767 119.914 0.068 0.000 3.158 71 V HA 0.724 4.839 4.120 -0.008 0.000 0.311 71 V C 0.284 176.424 176.094 0.078 0.000 1.181 71 V CA -0.706 61.644 62.300 0.083 0.000 1.054 71 V CB 2.130 34.039 31.823 0.144 0.000 1.085 71 V HN 0.257 nan 8.190 nan 0.000 0.446 72 S N -0.720 115.002 115.700 0.037 0.000 2.608 72 S HA 0.530 4.995 4.470 -0.008 0.000 0.291 72 S C 0.836 175.375 174.600 -0.102 0.000 1.146 72 S CA -0.169 58.015 58.200 -0.026 0.000 1.043 72 S CB 1.454 64.620 63.200 -0.055 0.000 1.037 72 S HN 0.936 nan 8.310 nan 0.000 0.520 73 V N 1.999 121.775 119.914 -0.231 0.000 2.439 73 V HA -0.222 3.893 4.120 -0.008 0.000 0.253 73 V C 2.743 178.389 176.094 -0.747 0.000 1.074 73 V CA 2.319 64.217 62.300 -0.670 0.000 1.076 73 V CB -1.208 30.355 31.823 -0.434 0.000 0.664 73 V HN 1.002 nan 8.190 nan 0.000 0.461 74 E N 0.379 120.367 120.200 -0.352 0.000 2.338 74 E HA -0.236 4.109 4.350 -0.008 0.000 0.197 74 E C 1.730 178.224 176.600 -0.177 0.000 1.007 74 E CA 1.072 57.328 56.400 -0.240 0.000 0.849 74 E CB -0.379 29.238 29.700 -0.138 0.000 0.774 74 E HN 0.716 nan 8.360 nan 0.000 0.506 75 E N 0.148 120.268 120.200 -0.134 0.000 2.268 75 E HA -0.110 4.235 4.350 -0.008 0.000 0.195 75 E C 1.237 177.898 176.600 0.101 0.000 0.995 75 E CA 1.288 57.692 56.400 0.007 0.000 0.836 75 E CB -0.198 29.553 29.700 0.085 0.000 0.763 75 E HN 0.533 nan 8.360 nan 0.000 0.491 76 F N -2.671 117.261 119.950 -0.030 0.000 2.784 76 F HA 0.412 4.934 4.527 -0.008 0.000 0.323 76 F C 0.552 176.339 175.800 -0.022 0.000 1.085 76 F CA -0.679 57.300 58.000 -0.034 0.000 1.196 76 F CB 0.841 39.810 39.000 -0.051 0.000 1.053 76 F HN -0.239 nan 8.300 nan 0.000 0.578 77 S N 1.191 116.732 115.700 -0.265 0.000 2.397 77 S HA 0.373 4.838 4.470 -0.008 0.000 0.190 77 S C -2.409 172.073 174.600 -0.196 0.000 1.100 77 S CA -0.819 57.278 58.200 -0.173 0.000 1.150 77 S CB 0.563 63.669 63.200 -0.157 0.000 1.302 77 S HN -0.152 nan 8.310 nan 0.000 0.417 78 P HA -0.132 nan 4.420 nan 0.000 0.215 78 P C 1.809 179.077 177.300 -0.053 0.000 1.157 78 P CA 1.672 64.723 63.100 -0.082 0.000 0.868 78 P CB 0.014 31.684 31.700 -0.049 0.000 0.788 79 S N -0.829 114.853 115.700 -0.031 0.000 2.400 79 S HA -0.160 4.305 4.470 -0.008 0.000 0.232 79 S C 1.952 176.545 174.600 -0.012 0.000 1.025 79 S CA 1.259 59.453 58.200 -0.011 0.000 0.993 79 S CB -1.628 61.573 63.200 0.001 0.000 0.808 79 S HN 0.093 nan 8.310 nan 0.000 0.478 80 I N 1.744 122.294 120.570 -0.034 0.000 2.500 80 I HA 0.004 4.169 4.170 -0.008 0.000 0.252 80 I C 2.960 179.052 176.117 -0.041 0.000 1.142 80 I CA 0.806 62.089 61.300 -0.027 0.000 1.451 80 I CB -0.598 37.384 38.000 -0.030 0.000 1.093 80 I HN 0.391 nan 8.210 nan 0.000 0.430 81 A N 1.461 124.231 122.820 -0.083 0.000 1.933 81 A HA -0.243 4.072 4.320 -0.008 0.000 0.218 81 A C 2.326 179.923 177.584 0.020 0.000 1.175 81 A CA 1.934 53.932 52.037 -0.065 0.000 0.628 81 A CB -0.456 18.475 19.000 -0.116 0.000 0.814 81 A HN 0.365 nan 8.150 nan 0.000 0.444 82 R N 0.638 121.156 120.500 0.030 0.000 2.066 82 R HA -0.110 4.225 4.340 -0.008 0.000 0.232 82 R C 1.966 178.315 176.300 0.083 0.000 1.131 82 R CA 2.154 58.305 56.100 0.085 0.000 0.955 82 R CB -0.851 29.480 30.300 0.053 0.000 0.851 82 R HN 0.613 nan 8.270 nan 0.000 0.432 83 E N 0.118 120.344 120.200 0.042 0.000 2.085 83 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 83 E C 1.923 178.544 176.600 0.035 0.000 0.994 83 E CA 1.777 58.195 56.400 0.030 0.000 0.801 83 E CB -0.150 29.564 29.700 0.024 0.000 0.743 83 E HN 0.539 nan 8.360 nan 0.000 0.453 84 I N 0.177 120.776 120.570 0.049 0.000 2.315 84 I HA -0.242 3.923 4.170 -0.008 0.000 0.248 84 I C 2.360 178.538 176.117 0.101 0.000 1.117 84 I CA 0.917 62.255 61.300 0.064 0.000 1.404 84 I CB -0.274 37.753 38.000 0.045 0.000 1.071 84 I HN 0.243 nan 8.210 nan 0.000 0.419 85 Y N 1.887 122.208 120.300 0.035 0.000 2.242 85 Y HA -0.203 4.342 4.550 -0.009 0.000 0.291 85 Y C 2.283 178.248 175.900 0.108 0.000 1.137 85 Y CA 1.422 59.569 58.100 0.077 0.000 1.181 85 Y CB -0.294 38.187 38.460 0.034 0.000 0.989 85 Y HN 0.190 nan 8.280 nan 0.000 0.527 86 E N -0.352 119.698 120.200 -0.250 0.000 2.110 86 E HA -0.232 4.113 4.350 -0.008 0.000 0.193 86 E C 2.172 178.651 176.600 -0.202 0.000 0.988 86 E CA 1.670 57.909 56.400 -0.268 0.000 0.804 86 E CB -0.220 29.422 29.700 -0.097 0.000 0.745 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 M N -0.385 119.162 119.600 -0.089 0.000 2.132 87 M HA -0.172 4.303 4.480 -0.008 0.000 0.263 87 M C 2.194 178.472 176.300 -0.036 0.000 1.065 87 M CA 1.237 56.514 55.300 -0.040 0.000 1.122 87 M CB -0.311 32.302 32.600 0.021 0.000 1.365 87 M HN 0.154 nan 8.290 nan 0.000 0.411 88 Y N 1.664 121.871 120.300 -0.154 0.000 2.274 88 Y HA -0.210 4.335 4.550 -0.008 0.000 0.290 88 Y C 1.933 177.735 175.900 -0.163 0.000 1.145 88 Y CA 1.648 59.681 58.100 -0.112 0.000 1.203 88 Y CB -0.280 38.165 38.460 -0.025 0.000 0.984 88 Y HN 0.287 nan 8.280 nan 0.000 0.533 89 E N -0.596 119.396 120.200 -0.348 0.000 2.267 89 E HA -0.173 4.173 4.350 -0.008 0.000 0.197 89 E C 1.933 178.390 176.600 -0.238 0.000 0.998 89 E CA 0.767 56.971 56.400 -0.327 0.000 0.830 89 E CB -0.194 29.301 29.700 -0.342 0.000 0.751 89 E HN 0.528 nan 8.360 nan 0.000 0.491 90 A N 0.615 123.315 122.820 -0.200 0.000 2.275 90 A HA 0.044 4.359 4.320 -0.008 0.000 0.212 90 A C 2.085 179.579 177.584 -0.150 0.000 1.201 90 A CA 0.406 52.357 52.037 -0.143 0.000 0.843 90 A CB 0.099 19.041 19.000 -0.096 0.000 0.873 90 A HN 0.208 nan 8.150 nan 0.000 0.492 91 V N -2.778 116.999 119.914 -0.228 0.000 3.570 91 V HA 0.174 4.289 4.120 -0.008 0.000 0.257 91 V C 0.989 176.926 176.094 -0.262 0.000 1.272 91 V CA 0.778 62.956 62.300 -0.203 0.000 1.079 91 V CB -0.598 31.123 31.823 -0.171 0.000 0.829 91 V HN 0.436 nan 8.190 nan 0.000 0.454 92 S N 0.000 115.462 115.700 -0.396 0.000 2.498 92 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 92 S CA 0.000 58.020 58.200 -0.301 0.000 1.107 92 S CB 0.000 62.949 63.200 -0.418 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517