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 3kz3_1_B DATA FIRST_RESID 5 DATA SEQUENCE SLTQEQLEDA RRLKAIWEKK KNELGLSYES VADKMGMGQS AVAALFNGIN DATA SEQUENCE ALNAYNAALL AKILKVSVEE FSPSIAREIR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.608 174.600 0.014 0.000 1.055 5 S CA 0.000 58.207 58.200 0.011 0.000 1.107 5 S CB 0.000 63.206 63.200 0.011 0.000 0.593 6 L N 3.101 124.334 121.223 0.017 0.000 2.417 6 L HA 0.494 4.841 4.340 0.012 0.000 0.268 6 L C 1.436 178.319 176.870 0.021 0.000 1.158 6 L CA 0.360 55.213 54.840 0.021 0.000 0.819 6 L CB 0.578 42.653 42.059 0.026 0.000 1.112 6 L HN 0.962 nan 8.230 nan 0.000 0.458 7 T N -1.026 113.541 114.554 0.022 0.000 2.766 7 T HA 0.040 4.397 4.350 0.012 0.000 0.295 7 T C 0.868 175.582 174.700 0.023 0.000 1.024 7 T CA -0.270 61.843 62.100 0.020 0.000 1.018 7 T CB 0.516 69.395 68.868 0.019 0.000 1.002 7 T HN 0.665 nan 8.240 nan 0.000 0.532 8 Q N 0.066 119.879 119.800 0.021 0.000 2.096 8 Q HA -0.242 4.105 4.340 0.012 0.000 0.204 8 Q C 2.137 178.153 176.000 0.027 0.000 0.982 8 Q CA 2.334 58.150 55.803 0.022 0.000 0.850 8 Q CB -0.211 28.538 28.738 0.018 0.000 0.901 8 Q HN 0.951 nan 8.270 nan 0.000 0.422 9 E N -0.085 120.130 120.200 0.026 0.000 2.150 9 E HA -0.197 4.160 4.350 0.012 0.000 0.193 9 E C 1.944 178.568 176.600 0.040 0.000 0.985 9 E CA 1.271 57.688 56.400 0.029 0.000 0.814 9 E CB 0.063 29.777 29.700 0.024 0.000 0.752 9 E HN 0.424 nan 8.360 nan 0.000 0.466 10 Q N -0.023 119.800 119.800 0.040 0.000 2.119 10 Q HA -0.090 4.257 4.340 0.012 0.000 0.201 10 Q C 2.295 178.328 176.000 0.055 0.000 0.972 10 Q CA 1.236 57.069 55.803 0.051 0.000 0.847 10 Q CB -0.015 28.749 28.738 0.043 0.000 0.903 10 Q HN 0.374 nan 8.270 nan 0.000 0.433 11 L N 0.647 121.897 121.223 0.045 0.000 2.093 11 L HA -0.176 4.171 4.340 0.012 0.000 0.208 11 L C 2.256 179.157 176.870 0.051 0.000 1.085 11 L CA 0.815 55.682 54.840 0.046 0.000 0.755 11 L CB -0.317 41.764 42.059 0.036 0.000 0.904 11 L HN 0.208 nan 8.230 nan 0.000 0.435 12 E N 0.095 120.325 120.200 0.049 0.000 2.106 12 E HA -0.195 4.162 4.350 0.012 0.000 0.192 12 E C 1.690 178.334 176.600 0.072 0.000 0.984 12 E CA 1.088 57.518 56.400 0.051 0.000 0.806 12 E CB -0.192 29.533 29.700 0.042 0.000 0.750 12 E HN 0.477 nan 8.360 nan 0.000 0.458 13 D N 0.987 121.440 120.400 0.087 0.000 2.104 13 D HA -0.130 4.517 4.640 0.012 0.000 0.194 13 D C 1.887 178.275 176.300 0.146 0.000 0.994 13 D CA 1.630 55.715 54.000 0.141 0.000 0.830 13 D CB -0.297 40.594 40.800 0.152 0.000 0.959 13 D HN 0.163 nan 8.370 nan 0.000 0.452 14 A N 0.744 123.626 122.820 0.103 0.000 1.933 14 A HA -0.184 4.143 4.320 0.012 0.000 0.218 14 A C 2.167 179.783 177.584 0.054 0.000 1.175 14 A CA 1.482 53.567 52.037 0.080 0.000 0.628 14 A CB -0.472 18.575 19.000 0.078 0.000 0.814 14 A HN 0.115 nan 8.150 nan 0.000 0.444 15 R N -0.256 120.278 120.500 0.056 0.000 2.081 15 R HA -0.118 4.229 4.340 0.012 0.000 0.235 15 R C 2.294 178.613 176.300 0.033 0.000 1.131 15 R CA 1.522 57.648 56.100 0.042 0.000 0.960 15 R CB -0.274 30.051 30.300 0.042 0.000 0.856 15 R HN 0.536 nan 8.270 nan 0.000 0.436 16 R N 0.256 120.791 120.500 0.059 0.000 2.092 16 R HA -0.137 4.210 4.340 0.012 0.000 0.231 16 R C 2.360 178.684 176.300 0.039 0.000 1.119 16 R CA 1.229 57.373 56.100 0.074 0.000 0.970 16 R CB -0.429 29.950 30.300 0.132 0.000 0.864 16 R HN 0.188 nan 8.270 nan 0.000 0.440 17 L N 1.615 122.831 121.223 -0.011 0.000 2.027 17 L HA -0.148 4.199 4.340 0.012 0.000 0.206 17 L C 2.169 178.842 176.870 -0.329 0.000 1.074 17 L CA 1.869 56.549 54.840 -0.267 0.000 0.745 17 L CB -0.425 41.396 42.059 -0.396 0.000 0.898 17 L HN -0.042 nan 8.230 nan 0.000 0.433 18 K N -0.762 119.504 120.400 -0.225 0.000 2.097 18 K HA -0.151 4.176 4.320 0.012 0.000 0.206 18 K C 1.943 178.499 176.600 -0.074 0.000 1.049 18 K CA 1.237 57.405 56.287 -0.198 0.000 0.933 18 K CB -0.184 32.309 32.500 -0.012 0.000 0.717 18 K HN 0.493 nan 8.250 nan 0.000 0.442 19 A N 1.012 123.804 122.820 -0.048 0.000 1.930 19 A HA -0.091 4.236 4.320 0.012 0.000 0.217 19 A C 1.998 179.555 177.584 -0.044 0.000 1.175 19 A CA 1.121 53.141 52.037 -0.027 0.000 0.627 19 A CB -0.398 18.599 19.000 -0.006 0.000 0.815 19 A HN 0.291 nan 8.150 nan 0.000 0.443 20 I N -1.486 119.055 120.570 -0.048 0.000 2.202 20 I HA -0.270 3.907 4.170 0.012 0.000 0.242 20 I C 2.512 178.599 176.117 -0.051 0.000 1.091 20 I CA 1.396 62.673 61.300 -0.038 0.000 1.368 20 I CB -0.396 37.600 38.000 -0.007 0.000 1.058 20 I HN 0.751 nan 8.210 nan 0.000 0.410 21 W N 2.516 123.622 121.300 -0.324 0.000 2.318 21 W HA -0.254 4.412 4.660 0.011 0.000 0.313 21 W C 2.141 178.556 176.519 -0.173 0.000 1.221 21 W CA 1.615 58.760 57.345 -0.335 0.000 1.266 21 W CB -0.134 28.887 29.460 -0.731 0.000 1.150 21 W HN 0.150 nan 8.180 nan 0.000 0.496 22 E N 0.633 120.661 120.200 -0.286 0.000 2.150 22 E HA -0.165 4.192 4.350 0.012 0.000 0.193 22 E C 1.961 178.391 176.600 -0.284 0.000 0.985 22 E CA 1.358 57.546 56.400 -0.353 0.000 0.814 22 E CB -0.396 29.228 29.700 -0.127 0.000 0.752 22 E HN 0.465 nan 8.360 nan 0.000 0.466 23 K N 0.519 120.807 120.400 -0.186 0.000 2.097 23 K HA -0.046 4.281 4.320 0.012 0.000 0.205 23 K C 1.973 178.479 176.600 -0.158 0.000 1.050 23 K CA 0.949 57.154 56.287 -0.136 0.000 0.938 23 K CB 0.114 32.567 32.500 -0.079 0.000 0.718 23 K HN -0.049 nan 8.250 nan 0.000 0.442 24 K N 0.626 120.913 120.400 -0.188 0.000 2.360 24 K HA 0.024 4.351 4.320 0.012 0.000 0.196 24 K C 1.738 178.201 176.600 -0.228 0.000 1.049 24 K CA 0.099 56.295 56.287 -0.151 0.000 1.049 24 K CB 0.517 32.976 32.500 -0.069 0.000 0.881 24 K HN 0.115 nan 8.250 nan 0.000 0.542 25 K N 1.180 121.299 120.400 -0.468 0.000 2.103 25 K HA -0.143 4.184 4.320 0.012 0.000 0.207 25 K C 1.332 177.746 176.600 -0.310 0.000 1.048 25 K CA 1.658 57.583 56.287 -0.605 0.000 0.930 25 K CB -0.304 31.353 32.500 -1.405 0.000 0.716 25 K HN 0.102 nan 8.250 nan 0.000 0.444 26 N N 1.444 119.993 118.700 -0.251 0.000 2.106 26 N HA -0.194 4.553 4.740 0.012 0.000 0.188 26 N C 1.999 177.454 175.510 -0.092 0.000 1.029 26 N CA 1.505 54.470 53.050 -0.143 0.000 0.848 26 N CB -0.068 38.346 38.487 -0.122 0.000 1.007 26 N HN 0.537 nan 8.380 nan 0.000 0.423 27 E N 1.470 121.617 120.200 -0.087 0.000 2.204 27 E HA -0.145 4.212 4.350 0.012 0.000 0.194 27 E C 1.617 178.197 176.600 -0.034 0.000 0.989 27 E CA 0.817 57.186 56.400 -0.052 0.000 0.824 27 E CB -0.229 29.444 29.700 -0.045 0.000 0.756 27 E HN 0.395 nan 8.360 nan 0.000 0.477 28 L N 0.330 121.530 121.223 -0.039 0.000 2.554 28 L HA 0.195 4.542 4.340 0.012 0.000 0.226 28 L C 1.350 178.226 176.870 0.010 0.000 1.137 28 L CA 0.375 55.213 54.840 -0.003 0.000 0.863 28 L CB -0.178 41.894 42.059 0.021 0.000 0.985 28 L HN 0.462 nan 8.230 nan 0.000 0.451 29 G N 1.165 109.959 108.800 -0.011 0.000 2.221 29 G HA2 -0.275 3.692 3.960 0.012 0.000 0.265 29 G HA3 -0.275 3.692 3.960 0.012 0.000 0.265 29 G C -0.022 174.903 174.900 0.041 0.000 1.041 29 G CA 0.062 45.166 45.100 0.007 0.000 0.807 29 G HN 0.246 nan 8.290 nan 0.000 0.502 30 L N 0.353 121.606 121.223 0.049 0.000 2.334 30 L HA 0.787 5.134 4.340 0.012 0.000 0.272 30 L C 0.833 177.834 176.870 0.218 0.000 1.020 30 L CA -0.331 54.611 54.840 0.170 0.000 0.812 30 L CB 2.003 44.247 42.059 0.307 0.000 1.264 30 L HN 0.424 nan 8.230 nan 0.000 0.439 31 S N -0.162 115.742 115.700 0.339 0.000 2.709 31 S HA 0.277 4.754 4.470 0.012 0.000 0.302 31 S C 0.587 175.511 174.600 0.540 0.000 1.127 31 S CA -0.641 57.797 58.200 0.397 0.000 0.905 31 S CB 1.027 64.369 63.200 0.237 0.000 1.151 31 S HN 0.621 nan 8.310 nan 0.000 0.510 32 Y N 1.238 121.763 120.300 0.376 0.000 2.151 32 Y HA -0.170 4.388 4.550 0.014 0.000 0.284 32 Y C 2.009 177.937 175.900 0.047 0.000 1.166 32 Y CA 2.523 60.742 58.100 0.198 0.000 1.163 32 Y CB -0.304 38.263 38.460 0.179 0.000 0.974 32 Y HN 0.817 nan 8.280 nan 0.000 0.511 33 E N -0.249 120.088 120.200 0.227 0.000 2.046 33 E HA -0.154 4.203 4.350 0.012 0.000 0.190 33 E C 2.489 179.110 176.600 0.036 0.000 0.982 33 E CA 1.716 58.173 56.400 0.096 0.000 0.800 33 E CB -0.465 29.311 29.700 0.128 0.000 0.756 33 E HN 0.517 nan 8.360 nan 0.000 0.449 34 S N -0.262 115.494 115.700 0.094 0.000 2.461 34 S HA -0.037 4.440 4.470 0.012 0.000 0.228 34 S C 1.992 176.621 174.600 0.048 0.000 1.005 34 S CA 0.596 58.840 58.200 0.072 0.000 0.942 34 S CB -0.159 63.102 63.200 0.101 0.000 0.776 34 S HN 0.060 nan 8.310 nan 0.000 0.514 35 V N 1.887 121.823 119.914 0.037 0.000 2.719 35 V HA 0.090 4.217 4.120 0.012 0.000 0.252 35 V C 3.038 179.043 176.094 -0.147 0.000 1.065 35 V CA 1.209 63.484 62.300 -0.042 0.000 1.086 35 V CB -1.202 30.558 31.823 -0.106 0.000 0.700 35 V HN 0.635 nan 8.190 nan 0.000 0.467 36 A N 0.271 122.962 122.820 -0.214 0.000 1.898 36 A HA -0.225 4.102 4.320 0.012 0.000 0.216 36 A C 1.968 179.483 177.584 -0.116 0.000 1.181 36 A CA 1.935 53.839 52.037 -0.221 0.000 0.620 36 A CB -0.565 18.271 19.000 -0.273 0.000 0.819 36 A HN 0.509 nan 8.150 nan 0.000 0.442 37 D N -0.278 120.079 120.400 -0.071 0.000 2.149 37 D HA -0.140 4.507 4.640 0.012 0.000 0.198 37 D C 1.845 178.132 176.300 -0.022 0.000 0.990 37 D CA 1.399 55.379 54.000 -0.033 0.000 0.839 37 D CB -0.186 40.608 40.800 -0.009 0.000 0.948 37 D HN 0.202 nan 8.370 nan 0.000 0.460 38 K N 0.415 120.804 120.400 -0.019 0.000 2.148 38 K HA 0.058 4.384 4.320 0.012 0.000 0.204 38 K C 1.820 178.410 176.600 -0.018 0.000 1.050 38 K CA 0.677 56.960 56.287 -0.007 0.000 0.942 38 K CB -0.254 32.251 32.500 0.009 0.000 0.724 38 K HN 0.206 nan 8.250 nan 0.000 0.446 39 M N -1.161 118.413 119.600 -0.042 0.000 2.561 39 M HA 0.166 4.653 4.480 0.012 0.000 0.238 39 M C 0.769 177.069 176.300 0.000 0.000 1.131 39 M CA 0.622 55.901 55.300 -0.036 0.000 1.046 39 M CB 0.261 32.815 32.600 -0.077 0.000 1.532 39 M HN 0.235 nan 8.290 nan 0.000 0.497 40 G N 2.877 111.671 108.800 -0.010 0.000 2.273 40 G HA2 -0.252 3.715 3.960 0.012 0.000 0.280 40 G HA3 -0.252 3.715 3.960 0.012 0.000 0.280 40 G C -0.075 174.817 174.900 -0.014 0.000 1.047 40 G CA 0.723 45.823 45.100 -0.001 0.000 0.869 40 G HN 0.582 nan 8.290 nan 0.000 0.502 41 M N -1.678 117.894 119.600 -0.047 0.000 2.691 41 M HA 0.778 5.265 4.480 0.012 0.000 0.293 41 M C 0.637 176.876 176.300 -0.101 0.000 1.259 41 M CA -0.625 54.635 55.300 -0.067 0.000 0.827 41 M CB 1.210 33.763 32.600 -0.078 0.000 1.753 41 M HN 0.439 nan 8.290 nan 0.000 0.465 42 G N 0.340 109.078 108.800 -0.103 0.000 2.527 42 G HA2 0.234 4.201 3.960 0.012 0.000 0.248 42 G HA3 0.234 4.201 3.960 0.012 0.000 0.248 42 G C 0.192 174.980 174.900 -0.187 0.000 1.231 42 G CA -0.434 44.597 45.100 -0.113 0.000 0.838 42 G HN 0.916 nan 8.290 nan 0.000 0.570 43 Q N 0.487 120.175 119.800 -0.187 0.000 2.096 43 Q HA -0.186 4.161 4.340 0.012 0.000 0.204 43 Q C 2.808 178.583 176.000 -0.375 0.000 0.982 43 Q CA 1.930 57.532 55.803 -0.335 0.000 0.850 43 Q CB -0.229 28.411 28.738 -0.164 0.000 0.901 43 Q HN 0.692 nan 8.270 nan 0.000 0.422 44 S N 0.357 115.955 115.700 -0.170 0.000 2.461 44 S HA 0.088 4.565 4.470 0.012 0.000 0.228 44 S C 2.123 176.619 174.600 -0.173 0.000 1.005 44 S CA 0.509 58.637 58.200 -0.121 0.000 0.942 44 S CB -0.078 63.104 63.200 -0.031 0.000 0.776 44 S HN 0.377 nan 8.310 nan 0.000 0.514 45 A N 1.796 124.507 122.820 -0.183 0.000 1.902 45 A HA 0.052 4.379 4.320 0.012 0.000 0.217 45 A C 2.342 179.762 177.584 -0.274 0.000 1.181 45 A CA 1.722 53.652 52.037 -0.178 0.000 0.623 45 A CB -1.004 17.913 19.000 -0.139 0.000 0.818 45 A HN 0.439 nan 8.150 nan 0.000 0.443 46 V N -0.326 119.339 119.914 -0.415 0.000 2.379 46 V HA -0.146 3.981 4.120 0.012 0.000 0.245 46 V C 3.011 178.580 176.094 -0.875 0.000 1.044 46 V CA 1.611 63.513 62.300 -0.662 0.000 1.036 46 V CB -1.249 30.095 31.823 -0.798 0.000 0.664 46 V HN 0.585 nan 8.190 nan 0.000 0.453 47 A N 0.353 122.754 122.820 -0.698 0.000 1.978 47 A HA -0.153 4.174 4.320 0.012 0.000 0.220 47 A C 2.416 179.866 177.584 -0.224 0.000 1.170 47 A CA 2.078 53.851 52.037 -0.441 0.000 0.636 47 A CB -0.725 18.194 19.000 -0.135 0.000 0.810 47 A HN 0.577 nan 8.150 nan 0.000 0.448 48 A N -0.315 122.385 122.820 -0.201 0.000 1.933 48 A HA -0.045 4.282 4.320 0.012 0.000 0.218 48 A C 2.147 179.685 177.584 -0.078 0.000 1.175 48 A CA 1.528 53.505 52.037 -0.101 0.000 0.628 48 A CB -0.513 18.433 19.000 -0.091 0.000 0.814 48 A HN 0.497 nan 8.150 nan 0.000 0.444 49 L N -1.838 119.296 121.223 -0.147 0.000 2.072 49 L HA -0.087 4.260 4.340 0.012 0.000 0.205 49 L C 2.406 179.338 176.870 0.103 0.000 1.079 49 L CA 0.844 55.656 54.840 -0.047 0.000 0.752 49 L CB -0.558 41.443 42.059 -0.097 0.000 0.906 49 L HN 0.297 nan 8.230 nan 0.000 0.436 50 F N 0.379 120.246 119.950 -0.137 0.000 2.186 50 F HA -0.130 4.403 4.527 0.009 0.000 0.299 50 F C 2.166 177.942 175.800 -0.039 0.000 1.090 50 F CA 0.885 58.815 58.000 -0.117 0.000 1.307 50 F CB -0.904 37.997 39.000 -0.165 0.000 1.019 50 F HN 0.186 nan 8.300 nan 0.000 0.489 51 N N -0.515 118.282 118.700 0.162 0.000 2.322 51 N HA 0.123 4.870 4.740 0.012 0.000 0.194 51 N C 1.497 177.051 175.510 0.073 0.000 1.126 51 N CA 0.887 54.005 53.050 0.112 0.000 0.845 51 N CB 0.305 38.849 38.487 0.095 0.000 0.976 51 N HN 0.302 nan 8.380 nan 0.000 0.475 52 G N 1.072 109.912 108.800 0.066 0.000 2.160 52 G HA2 -0.245 3.722 3.960 0.012 0.000 0.244 52 G HA3 -0.245 3.722 3.960 0.012 0.000 0.244 52 G C 0.821 175.741 174.900 0.034 0.000 1.022 52 G CA 0.191 45.321 45.100 0.050 0.000 0.741 52 G HN 0.387 nan 8.290 nan 0.000 0.508 53 I N -0.777 119.807 120.570 0.023 0.000 2.731 53 I HA 0.116 4.293 4.170 0.012 0.000 0.260 53 I C 0.783 176.904 176.117 0.006 0.000 1.138 53 I CA 0.459 61.766 61.300 0.012 0.000 1.461 53 I CB -0.054 37.948 38.000 0.004 0.000 1.128 53 I HN 0.101 nan 8.210 nan 0.000 0.438 54 N N 1.104 119.805 118.700 0.001 0.000 2.269 54 N HA 0.505 5.251 4.740 0.012 0.000 0.304 54 N C -0.635 174.884 175.510 0.015 0.000 1.072 54 N CA -0.343 52.708 53.050 0.001 0.000 0.802 54 N CB 1.971 40.449 38.487 -0.016 0.000 1.348 54 N HN 0.004 nan 8.380 nan 0.000 0.484 55 A N 1.537 124.370 122.820 0.023 0.000 2.351 55 A HA 0.455 4.782 4.320 0.012 0.000 0.257 55 A C 0.394 178.006 177.584 0.048 0.000 1.087 55 A CA -0.384 51.677 52.037 0.039 0.000 0.798 55 A CB 0.108 19.131 19.000 0.038 0.000 1.033 55 A HN 0.665 nan 8.150 nan 0.000 0.488 56 L N 1.567 122.834 121.223 0.073 0.000 2.467 56 L HA 0.180 4.526 4.340 0.012 0.000 0.270 56 L C 0.609 177.531 176.870 0.087 0.000 1.205 56 L CA -0.247 54.650 54.840 0.095 0.000 0.828 56 L CB 0.278 42.430 42.059 0.156 0.000 1.101 56 L HN 1.012 nan 8.230 nan 0.000 0.479 57 N N 0.756 119.515 118.700 0.099 0.000 2.966 57 N HA 0.463 5.210 4.740 0.012 0.000 0.314 57 N C 0.102 175.678 175.510 0.110 0.000 1.397 57 N CA -0.292 52.815 53.050 0.094 0.000 0.776 57 N CB 0.995 39.536 38.487 0.090 0.000 1.576 57 N HN 0.444 nan 8.380 nan 0.000 0.592 58 A N -0.892 121.987 122.820 0.099 0.000 1.968 58 A HA -0.089 4.238 4.320 0.012 0.000 0.217 58 A C 1.818 179.465 177.584 0.104 0.000 1.169 58 A CA 1.012 53.100 52.037 0.085 0.000 0.638 58 A CB -1.299 17.739 19.000 0.064 0.000 0.812 58 A HN 0.682 nan 8.150 nan 0.000 0.446 59 Y N 1.447 121.763 120.300 0.027 0.000 2.070 59 Y HA -0.258 4.294 4.550 0.003 0.000 0.280 59 Y C 2.277 178.198 175.900 0.035 0.000 1.148 59 Y CA 2.351 60.465 58.100 0.023 0.000 1.125 59 Y CB -0.282 38.184 38.460 0.009 0.000 0.975 59 Y HN 0.308 nan 8.280 nan 0.000 0.492 60 N N 0.344 119.097 118.700 0.088 0.000 2.188 60 N HA -0.138 4.609 4.740 0.012 0.000 0.184 60 N C 1.938 177.462 175.510 0.023 0.000 1.018 60 N CA 1.304 54.360 53.050 0.011 0.000 0.858 60 N CB -0.625 37.922 38.487 0.099 0.000 0.989 60 N HN 0.540 nan 8.380 nan 0.000 0.426 61 A N 1.108 123.997 122.820 0.115 0.000 1.902 61 A HA 0.017 4.344 4.320 0.012 0.000 0.217 61 A C 2.382 180.092 177.584 0.209 0.000 1.181 61 A CA 1.883 54.084 52.037 0.275 0.000 0.623 61 A CB -0.775 18.378 19.000 0.254 0.000 0.818 61 A HN 0.309 nan 8.150 nan 0.000 0.443 62 A N -0.682 122.165 122.820 0.046 0.000 1.902 62 A HA -0.033 4.293 4.320 0.012 0.000 0.217 62 A C 2.128 179.692 177.584 -0.033 0.000 1.181 62 A CA 1.754 53.790 52.037 -0.002 0.000 0.623 62 A CB -0.589 18.380 19.000 -0.052 0.000 0.818 62 A HN 0.597 nan 8.150 nan 0.000 0.443 63 L N -0.485 120.652 121.223 -0.143 0.000 2.056 63 L HA -0.025 4.322 4.340 0.012 0.000 0.207 63 L C 2.261 179.103 176.870 -0.047 0.000 1.078 63 L CA 1.501 56.245 54.840 -0.160 0.000 0.749 63 L CB -0.471 41.391 42.059 -0.329 0.000 0.901 63 L HN 0.388 nan 8.230 nan 0.000 0.433 64 L N -1.008 120.213 121.223 -0.003 0.000 2.141 64 L HA -0.137 4.210 4.340 0.012 0.000 0.209 64 L C 2.594 179.524 176.870 0.100 0.000 1.094 64 L CA 1.015 55.871 54.840 0.026 0.000 0.763 64 L CB -0.722 41.316 42.059 -0.035 0.000 0.908 64 L HN 0.341 nan 8.230 nan 0.000 0.437 65 A N -0.141 122.809 122.820 0.218 0.000 1.902 65 A HA -0.211 4.116 4.320 0.012 0.000 0.217 65 A C 2.349 180.007 177.584 0.124 0.000 1.181 65 A CA 1.549 53.742 52.037 0.260 0.000 0.623 65 A CB -0.303 18.838 19.000 0.234 0.000 0.818 65 A HN 0.270 nan 8.150 nan 0.000 0.443 66 K N -0.595 119.847 120.400 0.070 0.000 2.057 66 K HA -0.042 4.284 4.320 0.012 0.000 0.206 66 K C 1.858 178.485 176.600 0.046 0.000 1.050 66 K CA 1.483 57.795 56.287 0.041 0.000 0.935 66 K CB -0.351 32.156 32.500 0.011 0.000 0.715 66 K HN 0.544 nan 8.250 nan 0.000 0.439 67 I N 1.139 121.737 120.570 0.047 0.000 2.226 67 I HA -0.266 3.911 4.170 0.012 0.000 0.245 67 I C 1.961 178.131 176.117 0.088 0.000 1.100 67 I CA 1.206 62.542 61.300 0.060 0.000 1.374 67 I CB -0.124 37.909 38.000 0.056 0.000 1.057 67 I HN 0.096 nan 8.210 nan 0.000 0.413 68 L N 0.238 121.521 121.223 0.100 0.000 2.554 68 L HA 0.014 4.361 4.340 0.012 0.000 0.226 68 L C 0.479 177.399 176.870 0.084 0.000 1.137 68 L CA 0.272 55.177 54.840 0.108 0.000 0.863 68 L CB -0.347 41.775 42.059 0.104 0.000 0.985 68 L HN 0.195 nan 8.230 nan 0.000 0.451 69 K N 0.393 120.838 120.400 0.076 0.000 3.150 69 K HA -0.145 4.182 4.320 0.012 0.000 0.267 69 K C -0.530 176.108 176.600 0.063 0.000 1.028 69 K CA 0.564 56.886 56.287 0.059 0.000 0.753 69 K CB -1.869 30.656 32.500 0.042 0.000 1.288 69 K HN 0.339 nan 8.250 nan 0.000 0.473 70 V N -3.964 116.005 119.914 0.092 0.000 3.141 70 V HA 0.655 4.782 4.120 0.012 0.000 0.312 70 V C 0.332 176.475 176.094 0.083 0.000 1.157 70 V CA -1.077 61.280 62.300 0.096 0.000 1.041 70 V CB 2.235 34.146 31.823 0.146 0.000 1.071 70 V HN 0.106 nan 8.190 nan 0.000 0.441 71 S N 0.736 116.459 115.700 0.038 0.000 2.565 71 S HA 0.340 4.817 4.470 0.012 0.000 0.276 71 S C 1.197 175.731 174.600 -0.109 0.000 1.326 71 S CA -0.220 57.967 58.200 -0.022 0.000 1.045 71 S CB 1.492 64.669 63.200 -0.039 0.000 0.918 71 S HN 0.784 nan 8.310 nan 0.000 0.505 72 V N 2.972 122.761 119.914 -0.207 0.000 2.324 72 V HA -0.215 3.912 4.120 0.012 0.000 0.250 72 V C 2.481 178.170 176.094 -0.674 0.000 1.060 72 V CA 1.984 63.943 62.300 -0.570 0.000 1.042 72 V CB -0.783 30.826 31.823 -0.358 0.000 0.650 72 V HN 0.894 nan 8.190 nan 0.000 0.450 73 E N 0.477 120.482 120.200 -0.325 0.000 2.331 73 E HA -0.270 4.086 4.350 0.012 0.000 0.199 73 E C 1.765 178.251 176.600 -0.191 0.000 1.008 73 E CA 1.296 57.556 56.400 -0.233 0.000 0.843 73 E CB -0.439 29.185 29.700 -0.126 0.000 0.761 73 E HN 0.731 nan 8.360 nan 0.000 0.507 74 E N 0.064 120.168 120.200 -0.159 0.000 2.268 74 E HA -0.102 4.255 4.350 0.012 0.000 0.195 74 E C 1.460 178.106 176.600 0.076 0.000 0.995 74 E CA 1.252 57.644 56.400 -0.014 0.000 0.836 74 E CB -0.210 29.531 29.700 0.068 0.000 0.763 74 E HN 0.533 nan 8.360 nan 0.000 0.491 75 F N -2.453 117.499 119.950 0.002 0.000 2.711 75 F HA 0.379 4.911 4.527 0.010 0.000 0.296 75 F C 0.880 176.685 175.800 0.008 0.000 1.096 75 F CA -0.600 57.402 58.000 0.004 0.000 1.280 75 F CB 0.640 39.641 39.000 0.002 0.000 1.060 75 F HN -0.256 nan 8.300 nan 0.000 0.608 76 S N 1.751 117.262 115.700 -0.315 0.000 2.389 76 S HA 0.415 4.892 4.470 0.012 0.000 0.201 76 S C -2.195 172.298 174.600 -0.177 0.000 1.422 76 S CA -1.230 56.879 58.200 -0.153 0.000 1.216 76 S CB 0.540 63.690 63.200 -0.084 0.000 1.130 76 S HN -0.171 nan 8.310 nan 0.000 0.465 77 P HA -0.141 nan 4.420 nan 0.000 0.217 77 P C 1.622 178.883 177.300 -0.066 0.000 1.148 77 P CA 1.300 64.349 63.100 -0.084 0.000 0.828 77 P CB 0.086 31.758 31.700 -0.047 0.000 0.783 78 S N -1.040 114.633 115.700 -0.045 0.000 2.357 78 S HA -0.088 4.388 4.470 0.012 0.000 0.221 78 S C 1.991 176.572 174.600 -0.033 0.000 1.031 78 S CA 0.870 59.053 58.200 -0.028 0.000 0.982 78 S CB -1.607 61.588 63.200 -0.008 0.000 0.853 78 S HN 0.045 nan 8.310 nan 0.000 0.458 79 I N 2.538 123.084 120.570 -0.040 0.000 2.264 79 I HA -0.179 3.998 4.170 0.012 0.000 0.248 79 I C 3.032 179.112 176.117 -0.062 0.000 1.111 79 I CA 1.196 62.474 61.300 -0.037 0.000 1.382 79 I CB -0.604 37.380 38.000 -0.026 0.000 1.060 79 I HN 0.434 nan 8.210 nan 0.000 0.418 80 A N 0.648 123.407 122.820 -0.103 0.000 1.933 80 A HA -0.185 4.142 4.320 0.012 0.000 0.218 80 A C 2.381 179.927 177.584 -0.062 0.000 1.175 80 A CA 1.346 53.322 52.037 -0.103 0.000 0.628 80 A CB -0.486 18.431 19.000 -0.138 0.000 0.814 80 A HN 0.317 nan 8.150 nan 0.000 0.444 81 R N -0.722 119.748 120.500 -0.049 0.000 2.092 81 R HA -0.095 4.252 4.340 0.012 0.000 0.231 81 R C 2.248 178.534 176.300 -0.023 0.000 1.119 81 R CA 1.334 57.415 56.100 -0.032 0.000 0.970 81 R CB -0.154 30.131 30.300 -0.025 0.000 0.864 81 R HN 0.723 nan 8.270 nan 0.000 0.440 82 E N 0.982 121.170 120.200 -0.020 0.000 2.230 82 E HA -0.095 4.262 4.350 0.012 0.000 0.192 82 E C 1.868 178.464 176.600 -0.008 0.000 0.987 82 E CA 0.483 56.877 56.400 -0.010 0.000 0.841 82 E CB 0.156 29.854 29.700 -0.005 0.000 0.783 82 E HN 0.322 nan 8.360 nan 0.000 0.481 83 I N 1.025 121.586 120.570 -0.015 0.000 2.315 83 I HA -0.147 4.030 4.170 0.012 0.000 0.248 83 I C 1.990 178.101 176.117 -0.010 0.000 1.117 83 I CA 0.290 61.584 61.300 -0.010 0.000 1.404 83 I CB -0.051 37.938 38.000 -0.017 0.000 1.071 83 I HN 0.043 nan 8.210 nan 0.000 0.419 84 R N 0.000 120.490 120.500 -0.017 0.000 2.786 84 R HA 0.000 4.347 4.340 0.012 0.000 0.208 84 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 84 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535