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 1lmb_1_3 DATA FIRST_RESID 6 DATA SEQUENCE PLTQEQLEDA RRLKAIYEKK KNELGLSQES VADKMGMGQS GVGALFNGIN DATA SEQUENCE ALNAYNAALL AKILKVSVEE FSPSIAREIY EMYEAVS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.308 177.300 0.014 0.000 1.155 6 P CA 0.000 63.107 63.100 0.012 0.000 0.800 6 P CB 0.000 31.707 31.700 0.011 0.000 0.726 7 L N 0.169 121.403 121.223 0.017 0.000 2.479 7 L HA 0.544 4.883 4.340 -0.003 0.000 0.249 7 L C 1.196 178.078 176.870 0.021 0.000 1.178 7 L CA -0.579 54.274 54.840 0.021 0.000 0.811 7 L CB 0.626 42.700 42.059 0.026 0.000 1.187 7 L HN 0.724 nan 8.230 nan 0.000 0.480 8 T N -2.384 112.184 114.554 0.023 0.000 2.813 8 T HA 0.012 4.360 4.350 -0.003 0.000 0.297 8 T C 0.648 175.362 174.700 0.023 0.000 1.036 8 T CA -0.413 61.700 62.100 0.021 0.000 1.044 8 T CB 1.224 70.106 68.868 0.022 0.000 0.993 8 T HN 0.563 nan 8.240 nan 0.000 0.535 9 Q N 0.212 120.025 119.800 0.021 0.000 2.096 9 Q HA -0.143 4.195 4.340 -0.003 0.000 0.204 9 Q C 2.196 178.211 176.000 0.026 0.000 0.982 9 Q CA 2.230 58.045 55.803 0.021 0.000 0.850 9 Q CB -0.417 28.332 28.738 0.017 0.000 0.901 9 Q HN 0.923 nan 8.270 nan 0.000 0.422 10 E N -0.668 119.548 120.200 0.026 0.000 2.077 10 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 10 E C 1.987 178.612 176.600 0.041 0.000 0.989 10 E CA 1.087 57.506 56.400 0.031 0.000 0.800 10 E CB 0.020 29.736 29.700 0.027 0.000 0.746 10 E HN 0.505 nan 8.360 nan 0.000 0.452 11 Q N 0.058 119.883 119.800 0.041 0.000 2.124 11 Q HA -0.151 4.188 4.340 -0.003 0.000 0.202 11 Q C 2.365 178.397 176.000 0.053 0.000 0.977 11 Q CA 1.190 57.024 55.803 0.052 0.000 0.850 11 Q CB -0.011 28.754 28.738 0.045 0.000 0.901 11 Q HN 0.369 nan 8.270 nan 0.000 0.429 12 L N 0.252 121.500 121.223 0.042 0.000 2.093 12 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 12 L C 2.066 178.962 176.870 0.043 0.000 1.085 12 L CA 1.119 55.982 54.840 0.039 0.000 0.755 12 L CB -0.347 41.729 42.059 0.029 0.000 0.904 12 L HN 0.248 nan 8.230 nan 0.000 0.435 13 E N 0.140 120.366 120.200 0.043 0.000 2.077 13 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 13 E C 1.767 178.407 176.600 0.066 0.000 0.989 13 E CA 1.288 57.715 56.400 0.045 0.000 0.800 13 E CB -0.000 29.723 29.700 0.038 0.000 0.746 13 E HN 0.397 nan 8.360 nan 0.000 0.452 14 D N 0.391 120.843 120.400 0.086 0.000 2.104 14 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 14 D C 1.857 178.243 176.300 0.142 0.000 0.994 14 D CA 1.474 55.560 54.000 0.144 0.000 0.830 14 D CB -0.323 40.569 40.800 0.154 0.000 0.959 14 D HN 0.192 nan 8.370 nan 0.000 0.452 15 A N 0.622 123.497 122.820 0.093 0.000 1.933 15 A HA -0.164 4.155 4.320 -0.003 0.000 0.218 15 A C 2.165 179.765 177.584 0.027 0.000 1.175 15 A CA 1.189 53.264 52.037 0.063 0.000 0.628 15 A CB -0.347 18.691 19.000 0.063 0.000 0.814 15 A HN 0.116 nan 8.150 nan 0.000 0.444 16 R N -0.836 119.682 120.500 0.030 0.000 2.075 16 R HA -0.044 4.294 4.340 -0.003 0.000 0.232 16 R C 2.476 178.776 176.300 -0.001 0.000 1.126 16 R CA 1.331 57.436 56.100 0.009 0.000 0.963 16 R CB -0.262 30.047 30.300 0.016 0.000 0.858 16 R HN 0.474 nan 8.270 nan 0.000 0.435 17 R N 0.462 120.984 120.500 0.037 0.000 2.073 17 R HA -0.136 4.202 4.340 -0.003 0.000 0.234 17 R C 2.355 178.665 176.300 0.017 0.000 1.134 17 R CA 1.232 57.368 56.100 0.060 0.000 0.952 17 R CB -0.514 29.866 30.300 0.134 0.000 0.850 17 R HN 0.109 nan 8.270 nan 0.000 0.433 18 L N 1.720 122.921 121.223 -0.036 0.000 1.989 18 L HA -0.213 4.125 4.340 -0.003 0.000 0.211 18 L C 2.221 178.865 176.870 -0.377 0.000 1.071 18 L CA 1.932 56.584 54.840 -0.314 0.000 0.749 18 L CB -0.431 41.358 42.059 -0.451 0.000 0.890 18 L HN -0.001 nan 8.230 nan 0.000 0.431 19 K N -0.824 119.369 120.400 -0.346 0.000 2.147 19 K HA -0.136 4.182 4.320 -0.003 0.000 0.205 19 K C 1.953 178.417 176.600 -0.226 0.000 1.049 19 K CA 1.119 57.132 56.287 -0.457 0.000 0.936 19 K CB -0.196 32.136 32.500 -0.280 0.000 0.722 19 K HN 0.499 nan 8.250 nan 0.000 0.446 20 A N 1.263 124.004 122.820 -0.132 0.000 1.902 20 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 20 A C 2.026 179.560 177.584 -0.084 0.000 1.181 20 A CA 1.303 53.293 52.037 -0.078 0.000 0.623 20 A CB -0.464 18.511 19.000 -0.041 0.000 0.818 20 A HN 0.317 nan 8.150 nan 0.000 0.443 21 I N -1.950 118.567 120.570 -0.089 0.000 2.179 21 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 21 I C 2.476 178.535 176.117 -0.096 0.000 1.088 21 I CA 1.773 63.033 61.300 -0.068 0.000 1.357 21 I CB -0.411 37.574 38.000 -0.026 0.000 1.051 21 I HN 0.567 nan 8.210 nan 0.000 0.409 22 Y N 2.016 122.138 120.300 -0.295 0.000 2.181 22 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 22 Y C 2.460 178.242 175.900 -0.198 0.000 1.146 22 Y CA 1.592 59.512 58.100 -0.301 0.000 1.164 22 Y CB -0.145 37.919 38.460 -0.659 0.000 0.982 22 Y HN 0.114 nan 8.280 nan 0.000 0.515 23 E N 0.625 120.684 120.200 -0.235 0.000 2.150 23 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 23 E C 2.007 178.471 176.600 -0.226 0.000 0.985 23 E CA 1.356 57.606 56.400 -0.250 0.000 0.814 23 E CB -0.248 29.397 29.700 -0.092 0.000 0.752 23 E HN 0.553 nan 8.360 nan 0.000 0.466 24 K N 0.975 121.273 120.400 -0.169 0.000 2.243 24 K HA -0.027 4.291 4.320 -0.003 0.000 0.201 24 K C 1.556 178.076 176.600 -0.134 0.000 1.051 24 K CA 0.762 56.973 56.287 -0.126 0.000 0.970 24 K CB 0.272 32.723 32.500 -0.083 0.000 0.755 24 K HN -0.099 nan 8.250 nan 0.000 0.465 25 K N 0.433 120.735 120.400 -0.163 0.000 2.358 25 K HA 0.017 4.335 4.320 -0.003 0.000 0.197 25 K C 1.539 178.033 176.600 -0.176 0.000 1.025 25 K CA 0.074 56.282 56.287 -0.131 0.000 1.104 25 K CB 0.570 33.020 32.500 -0.084 0.000 0.855 25 K HN 0.166 nan 8.250 nan 0.000 0.531 26 K N 1.032 121.243 120.400 -0.316 0.000 2.074 26 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 26 K C 1.298 177.788 176.600 -0.183 0.000 1.048 26 K CA 1.952 58.025 56.287 -0.357 0.000 0.926 26 K CB -0.275 31.811 32.500 -0.690 0.000 0.713 26 K HN -0.022 nan 8.250 nan 0.000 0.444 27 N N 1.412 120.022 118.700 -0.150 0.000 2.080 27 N HA -0.187 4.551 4.740 -0.003 0.000 0.189 27 N C 1.857 177.329 175.510 -0.063 0.000 1.036 27 N CA 1.803 54.798 53.050 -0.091 0.000 0.846 27 N CB -0.072 38.369 38.487 -0.077 0.000 1.015 27 N HN 0.573 nan 8.380 nan 0.000 0.423 28 E N 0.803 120.966 120.200 -0.062 0.000 2.160 28 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 28 E C 1.322 177.903 176.600 -0.031 0.000 0.991 28 E CA 1.030 57.405 56.400 -0.041 0.000 0.810 28 E CB -0.337 29.340 29.700 -0.038 0.000 0.742 28 E HN 0.388 nan 8.360 nan 0.000 0.466 29 L N 0.372 121.573 121.223 -0.037 0.000 2.592 29 L HA 0.230 4.568 4.340 -0.003 0.000 0.227 29 L C 1.155 178.020 176.870 -0.008 0.000 1.127 29 L CA 0.216 55.046 54.840 -0.017 0.000 0.884 29 L CB -0.110 41.944 42.059 -0.009 0.000 1.065 29 L HN 0.444 nan 8.230 nan 0.000 0.457 30 G N 1.528 110.316 108.800 -0.020 0.000 2.323 30 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.292 30 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.292 30 G C 0.011 174.918 174.900 0.013 0.000 1.040 30 G CA 0.194 45.289 45.100 -0.008 0.000 0.942 30 G HN 0.256 nan 8.290 nan 0.000 0.506 31 L N -0.207 121.023 121.223 0.011 0.000 2.358 31 L HA 0.839 5.178 4.340 -0.003 0.000 0.268 31 L C 0.841 177.795 176.870 0.140 0.000 1.032 31 L CA -0.242 54.651 54.840 0.089 0.000 0.805 31 L CB 1.937 44.081 42.059 0.141 0.000 1.253 31 L HN 0.542 nan 8.230 nan 0.000 0.452 32 S N -1.072 114.773 115.700 0.243 0.000 2.638 32 S HA 0.279 4.747 4.470 -0.003 0.000 0.274 32 S C -0.034 174.735 174.600 0.281 0.000 1.157 32 S CA -0.870 57.498 58.200 0.281 0.000 0.826 32 S CB 1.838 65.122 63.200 0.141 0.000 1.139 32 S HN 0.630 nan 8.310 nan 0.000 0.474 33 Q N 0.446 120.362 119.800 0.193 0.000 2.170 33 Q HA -0.116 4.223 4.340 -0.003 0.000 0.203 33 Q C 1.552 177.525 176.000 -0.044 0.000 0.976 33 Q CA 1.755 57.543 55.803 -0.025 0.000 0.858 33 Q CB -0.184 28.492 28.738 -0.102 0.000 0.907 33 Q HN 0.742 nan 8.270 nan 0.000 0.433 34 E N 0.284 120.487 120.200 0.005 0.000 2.072 34 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 34 E C 2.244 178.846 176.600 0.003 0.000 0.985 34 E CA 1.427 57.822 56.400 -0.009 0.000 0.801 34 E CB -0.030 29.673 29.700 0.006 0.000 0.750 34 E HN 0.341 nan 8.360 nan 0.000 0.452 35 S N 0.712 116.434 115.700 0.035 0.000 2.383 35 S HA -0.089 4.380 4.470 -0.003 0.000 0.227 35 S C 2.265 176.886 174.600 0.035 0.000 1.026 35 S CA 0.834 59.057 58.200 0.039 0.000 0.981 35 S CB -0.487 62.747 63.200 0.057 0.000 0.818 35 S HN 0.022 nan 8.310 nan 0.000 0.472 36 V N 2.687 122.629 119.914 0.047 0.000 2.307 36 V HA -0.087 4.032 4.120 -0.003 0.000 0.245 36 V C 3.190 179.262 176.094 -0.036 0.000 1.045 36 V CA 1.615 63.932 62.300 0.028 0.000 1.024 36 V CB -1.560 30.288 31.823 0.043 0.000 0.651 36 V HN 0.662 nan 8.190 nan 0.000 0.449 37 A N 0.020 122.795 122.820 -0.076 0.000 1.908 37 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 37 A C 2.004 179.564 177.584 -0.041 0.000 1.181 37 A CA 2.136 54.122 52.037 -0.086 0.000 0.627 37 A CB -0.706 18.235 19.000 -0.099 0.000 0.818 37 A HN 0.546 nan 8.150 nan 0.000 0.445 38 D N -0.214 120.174 120.400 -0.020 0.000 2.116 38 D HA -0.155 4.483 4.640 -0.003 0.000 0.193 38 D C 1.860 178.160 176.300 0.001 0.000 0.998 38 D CA 1.581 55.578 54.000 -0.006 0.000 0.836 38 D CB -0.326 40.476 40.800 0.003 0.000 0.951 38 D HN 0.501 nan 8.370 nan 0.000 0.449 39 K N -0.368 120.034 120.400 0.004 0.000 2.209 39 K HA 0.004 4.323 4.320 -0.003 0.000 0.204 39 K C 1.825 178.430 176.600 0.008 0.000 1.048 39 K CA 0.782 57.075 56.287 0.010 0.000 0.940 39 K CB 0.021 32.530 32.500 0.016 0.000 0.729 39 K HN 0.168 nan 8.250 nan 0.000 0.451 40 M N -0.964 118.634 119.600 -0.003 0.000 2.371 40 M HA 0.158 4.636 4.480 -0.003 0.000 0.246 40 M C 0.518 176.832 176.300 0.023 0.000 1.103 40 M CA 0.176 55.479 55.300 0.005 0.000 1.010 40 M CB 1.311 33.897 32.600 -0.022 0.000 1.457 40 M HN 0.284 nan 8.290 nan 0.000 0.486 41 G N 2.553 111.360 108.800 0.012 0.000 2.160 41 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.244 41 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.244 41 G C -0.043 174.857 174.900 0.000 0.000 1.022 41 G CA 0.745 45.853 45.100 0.014 0.000 0.741 41 G HN 0.553 nan 8.290 nan 0.000 0.508 42 M N -1.778 117.811 119.600 -0.018 0.000 2.828 42 M HA 0.868 5.346 4.480 -0.003 0.000 0.284 42 M C 0.506 176.780 176.300 -0.043 0.000 1.166 42 M CA -0.383 54.899 55.300 -0.030 0.000 0.770 42 M CB 1.003 33.581 32.600 -0.037 0.000 1.741 42 M HN 0.615 nan 8.290 nan 0.000 0.443 43 G N -0.088 108.680 108.800 -0.054 0.000 2.441 43 G HA2 0.307 4.265 3.960 -0.003 0.000 0.334 43 G HA3 0.307 4.265 3.960 -0.003 0.000 0.334 43 G C 0.024 174.873 174.900 -0.085 0.000 1.161 43 G CA -0.427 44.639 45.100 -0.056 0.000 0.935 43 G HN 0.831 nan 8.290 nan 0.000 0.488 44 Q N 0.590 120.344 119.800 -0.077 0.000 2.133 44 Q HA -0.164 4.174 4.340 -0.003 0.000 0.208 44 Q C 2.410 178.337 176.000 -0.122 0.000 0.991 44 Q CA 2.274 58.017 55.803 -0.100 0.000 0.867 44 Q CB -0.447 28.254 28.738 -0.062 0.000 0.911 44 Q HN 0.513 nan 8.270 nan 0.000 0.417 45 S N -0.370 115.278 115.700 -0.087 0.000 2.365 45 S HA -0.162 4.307 4.470 -0.003 0.000 0.225 45 S C 1.774 176.310 174.600 -0.106 0.000 1.039 45 S CA 1.335 59.486 58.200 -0.080 0.000 1.033 45 S CB -0.640 62.528 63.200 -0.055 0.000 0.887 45 S HN 0.707 nan 8.310 nan 0.000 0.447 46 G N 0.491 109.224 108.800 -0.111 0.000 2.408 46 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.217 46 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.217 46 G C 1.448 176.229 174.900 -0.197 0.000 1.150 46 G CA 0.919 45.947 45.100 -0.121 0.000 0.776 46 G HN 0.435 nan 8.290 nan 0.000 0.542 47 V N 1.390 121.138 119.914 -0.277 0.000 2.379 47 V HA -0.014 4.104 4.120 -0.003 0.000 0.245 47 V C 3.139 178.859 176.094 -0.624 0.000 1.044 47 V CA 1.921 63.915 62.300 -0.510 0.000 1.036 47 V CB -0.879 30.614 31.823 -0.549 0.000 0.664 47 V HN 0.423 nan 8.190 nan 0.000 0.453 48 G N -0.265 108.304 108.800 -0.385 0.000 2.442 48 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.219 48 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.219 48 G C 1.763 176.578 174.900 -0.143 0.000 1.141 48 G CA 1.089 46.048 45.100 -0.235 0.000 0.763 48 G HN 0.603 nan 8.290 nan 0.000 0.554 49 A N 0.517 123.257 122.820 -0.133 0.000 1.933 49 A HA 0.068 4.386 4.320 -0.003 0.000 0.218 49 A C 2.441 179.990 177.584 -0.058 0.000 1.175 49 A CA 1.374 53.367 52.037 -0.073 0.000 0.628 49 A CB -0.334 18.627 19.000 -0.065 0.000 0.814 49 A HN 0.381 nan 8.150 nan 0.000 0.444 50 L N -1.999 119.153 121.223 -0.118 0.000 2.044 50 L HA -0.101 4.237 4.340 -0.003 0.000 0.205 50 L C 2.415 179.316 176.870 0.052 0.000 1.075 50 L CA 0.981 55.782 54.840 -0.066 0.000 0.747 50 L CB -0.699 41.282 42.059 -0.130 0.000 0.903 50 L HN 0.274 nan 8.230 nan 0.000 0.435 51 F N 0.639 120.515 119.950 -0.123 0.000 2.216 51 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 51 F C 2.122 177.874 175.800 -0.081 0.000 1.085 51 F CA 0.885 58.805 58.000 -0.135 0.000 1.326 51 F CB -0.838 38.047 39.000 -0.193 0.000 1.027 51 F HN 0.217 nan 8.300 nan 0.000 0.497 52 N N -0.326 118.454 118.700 0.133 0.000 2.268 52 N HA 0.105 4.843 4.740 -0.003 0.000 0.204 52 N C 1.421 176.958 175.510 0.045 0.000 1.124 52 N CA 0.835 53.927 53.050 0.071 0.000 0.838 52 N CB 0.247 38.764 38.487 0.050 0.000 0.994 52 N HN 0.275 nan 8.380 nan 0.000 0.489 53 G N 1.380 110.209 108.800 0.048 0.000 2.249 53 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.273 53 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.273 53 G C 0.798 175.712 174.900 0.024 0.000 1.036 53 G CA 0.026 45.148 45.100 0.037 0.000 0.824 53 G HN 0.251 nan 8.290 nan 0.000 0.504 54 I N -0.390 120.189 120.570 0.015 0.000 2.556 54 I HA 0.161 4.329 4.170 -0.003 0.000 0.251 54 I C 1.099 177.218 176.117 0.004 0.000 1.105 54 I CA 0.318 61.622 61.300 0.006 0.000 1.436 54 I CB -0.816 37.182 38.000 -0.003 0.000 1.139 54 I HN 0.144 nan 8.210 nan 0.000 0.438 55 N N 0.966 119.666 118.700 -0.000 0.000 2.417 55 N HA 0.495 5.233 4.740 -0.003 0.000 0.300 55 N C -0.357 175.161 175.510 0.013 0.000 1.102 55 N CA -0.368 52.683 53.050 0.001 0.000 0.886 55 N CB 1.881 40.362 38.487 -0.011 0.000 1.203 55 N HN 0.071 nan 8.380 nan 0.000 0.496 56 A N 1.461 124.294 122.820 0.021 0.000 2.407 56 A HA 0.386 4.704 4.320 -0.003 0.000 0.248 56 A C 0.306 177.917 177.584 0.044 0.000 1.082 56 A CA -0.295 51.764 52.037 0.035 0.000 0.785 56 A CB -0.014 19.008 19.000 0.035 0.000 1.020 56 A HN 0.644 nan 8.150 nan 0.000 0.489 57 L N 1.807 123.071 121.223 0.067 0.000 2.436 57 L HA 0.283 4.622 4.340 -0.003 0.000 0.265 57 L C 0.456 177.378 176.870 0.087 0.000 1.168 57 L CA -0.413 54.479 54.840 0.087 0.000 0.815 57 L CB 0.772 42.918 42.059 0.146 0.000 1.109 57 L HN 1.011 nan 8.230 nan 0.000 0.462 58 N N 0.643 119.399 118.700 0.093 0.000 2.545 58 N HA 0.523 5.262 4.740 -0.003 0.000 0.289 58 N C 0.265 175.842 175.510 0.111 0.000 1.279 58 N CA -0.315 52.790 53.050 0.092 0.000 0.824 58 N CB 1.138 39.678 38.487 0.089 0.000 1.395 58 N HN 0.475 nan 8.380 nan 0.000 0.526 59 A N -0.568 122.317 122.820 0.108 0.000 1.908 59 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 59 A C 1.823 179.480 177.584 0.123 0.000 1.181 59 A CA 1.391 53.492 52.037 0.106 0.000 0.627 59 A CB -1.396 17.662 19.000 0.098 0.000 0.818 59 A HN 0.716 nan 8.150 nan 0.000 0.445 60 Y N 1.363 121.691 120.300 0.046 0.000 2.089 60 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 60 Y C 2.342 178.275 175.900 0.055 0.000 1.139 60 Y CA 2.204 60.330 58.100 0.043 0.000 1.123 60 Y CB -0.308 38.170 38.460 0.030 0.000 0.980 60 Y HN 0.340 nan 8.280 nan 0.000 0.493 61 N N 0.221 118.966 118.700 0.075 0.000 2.166 61 N HA -0.167 4.571 4.740 -0.003 0.000 0.186 61 N C 1.932 177.458 175.510 0.026 0.000 1.019 61 N CA 1.346 54.405 53.050 0.016 0.000 0.856 61 N CB -0.741 37.782 38.487 0.061 0.000 0.993 61 N HN 0.495 nan 8.380 nan 0.000 0.426 62 A N 1.103 123.986 122.820 0.104 0.000 1.877 62 A HA 0.017 4.335 4.320 -0.003 0.000 0.216 62 A C 2.394 180.092 177.584 0.191 0.000 1.186 62 A CA 1.941 54.128 52.037 0.249 0.000 0.620 62 A CB -0.846 18.306 19.000 0.253 0.000 0.822 62 A HN 0.312 nan 8.150 nan 0.000 0.443 63 A N -0.271 122.558 122.820 0.016 0.000 1.902 63 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 63 A C 2.184 179.719 177.584 -0.083 0.000 1.181 63 A CA 1.487 53.495 52.037 -0.048 0.000 0.623 63 A CB -0.586 18.348 19.000 -0.110 0.000 0.818 63 A HN 0.477 nan 8.150 nan 0.000 0.443 64 L N -0.823 120.288 121.223 -0.186 0.000 2.017 64 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 64 L C 2.633 179.489 176.870 -0.023 0.000 1.073 64 L CA 1.245 55.994 54.840 -0.152 0.000 0.745 64 L CB -0.661 41.285 42.059 -0.188 0.000 0.894 64 L HN 0.382 nan 8.230 nan 0.000 0.432 65 L N -0.294 120.943 121.223 0.023 0.000 2.042 65 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 65 L C 2.899 179.842 176.870 0.122 0.000 1.076 65 L CA 1.330 56.205 54.840 0.057 0.000 0.749 65 L CB -0.703 41.359 42.059 0.006 0.000 0.893 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 A N 0.085 123.047 122.820 0.236 0.000 1.883 66 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 66 A C 2.321 179.977 177.584 0.120 0.000 1.186 66 A CA 1.945 54.139 52.037 0.262 0.000 0.624 66 A CB -0.405 18.715 19.000 0.200 0.000 0.822 66 A HN 0.342 nan 8.150 nan 0.000 0.444 67 K N -0.614 119.824 120.400 0.064 0.000 2.057 67 K HA -0.041 4.278 4.320 -0.003 0.000 0.207 67 K C 1.831 178.455 176.600 0.040 0.000 1.049 67 K CA 1.518 57.825 56.287 0.033 0.000 0.931 67 K CB -0.376 32.126 32.500 0.003 0.000 0.714 67 K HN 0.526 nan 8.250 nan 0.000 0.440 68 I N 1.111 121.707 120.570 0.044 0.000 2.286 68 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 68 I C 1.934 178.090 176.117 0.066 0.000 1.115 68 I CA 1.250 62.581 61.300 0.052 0.000 1.392 68 I CB -0.104 37.930 38.000 0.056 0.000 1.065 68 I HN 0.110 nan 8.210 nan 0.000 0.418 69 L N -0.004 121.266 121.223 0.079 0.000 2.558 69 L HA 0.034 4.372 4.340 -0.003 0.000 0.225 69 L C 0.564 177.470 176.870 0.058 0.000 1.128 69 L CA 0.265 55.150 54.840 0.074 0.000 0.868 69 L CB -0.211 41.895 42.059 0.079 0.000 1.006 69 L HN 0.176 nan 8.230 nan 0.000 0.454 70 K N 0.252 120.687 120.400 0.058 0.000 3.161 70 K HA -0.138 4.181 4.320 -0.003 0.000 0.270 70 K C -0.513 176.116 176.600 0.048 0.000 1.115 70 K CA 0.586 56.898 56.287 0.042 0.000 0.789 70 K CB -1.875 30.641 32.500 0.026 0.000 1.256 70 K HN 0.339 nan 8.250 nan 0.000 0.492 71 V N -4.339 115.621 119.914 0.076 0.000 3.156 71 V HA 0.745 4.863 4.120 -0.003 0.000 0.310 71 V C -0.019 176.116 176.094 0.067 0.000 1.234 71 V CA -0.661 61.686 62.300 0.080 0.000 1.065 71 V CB 2.058 33.959 31.823 0.130 0.000 1.088 71 V HN 0.130 nan 8.190 nan 0.000 0.451 72 S N -0.549 115.167 115.700 0.026 0.000 2.617 72 S HA 0.476 4.945 4.470 -0.003 0.000 0.283 72 S C 0.859 175.383 174.600 -0.126 0.000 1.189 72 S CA 0.009 58.188 58.200 -0.034 0.000 1.036 72 S CB 1.477 64.646 63.200 -0.053 0.000 1.014 72 S HN 0.930 nan 8.310 nan 0.000 0.522 73 V N 4.055 123.837 119.914 -0.219 0.000 2.324 73 V HA -0.167 3.951 4.120 -0.003 0.000 0.250 73 V C 2.549 178.228 176.094 -0.692 0.000 1.060 73 V CA 2.323 64.285 62.300 -0.563 0.000 1.042 73 V CB -0.931 30.679 31.823 -0.356 0.000 0.650 73 V HN 0.976 nan 8.190 nan 0.000 0.450 74 E N 0.544 120.539 120.200 -0.342 0.000 2.396 74 E HA -0.273 4.076 4.350 -0.003 0.000 0.200 74 E C 1.620 178.096 176.600 -0.207 0.000 1.023 74 E CA 1.381 57.633 56.400 -0.246 0.000 0.857 74 E CB -0.415 29.198 29.700 -0.144 0.000 0.775 74 E HN 0.744 nan 8.360 nan 0.000 0.525 75 E N -0.022 120.057 120.200 -0.202 0.000 2.347 75 E HA -0.064 4.284 4.350 -0.003 0.000 0.196 75 E C 1.279 177.902 176.600 0.038 0.000 1.008 75 E CA 1.132 57.504 56.400 -0.047 0.000 0.852 75 E CB -0.178 29.544 29.700 0.036 0.000 0.783 75 E HN 0.562 nan 8.360 nan 0.000 0.505 76 F N -2.439 117.512 119.950 0.001 0.000 2.699 76 F HA 0.375 4.900 4.527 -0.004 0.000 0.295 76 F C 0.817 176.623 175.800 0.010 0.000 1.052 76 F CA -0.642 57.361 58.000 0.005 0.000 1.239 76 F CB 0.688 39.694 39.000 0.009 0.000 1.018 76 F HN -0.225 nan 8.300 nan 0.000 0.627 77 S N 2.542 118.052 115.700 -0.317 0.000 2.524 77 S HA 0.420 4.888 4.470 -0.003 0.000 0.227 77 S C -2.156 172.340 174.600 -0.174 0.000 1.304 77 S CA -1.305 56.806 58.200 -0.149 0.000 1.185 77 S CB 0.748 63.916 63.200 -0.053 0.000 1.104 77 S HN -0.147 nan 8.310 nan 0.000 0.475 78 P HA -0.113 nan 4.420 nan 0.000 0.217 78 P C 1.704 178.974 177.300 -0.050 0.000 1.150 78 P CA 1.258 64.310 63.100 -0.081 0.000 0.832 78 P CB -0.112 31.558 31.700 -0.049 0.000 0.787 79 S N -0.305 115.380 115.700 -0.026 0.000 2.368 79 S HA -0.126 4.343 4.470 -0.003 0.000 0.225 79 S C 2.061 176.662 174.600 0.002 0.000 1.030 79 S CA 1.073 59.272 58.200 -0.002 0.000 0.999 79 S CB -1.653 61.554 63.200 0.012 0.000 0.844 79 S HN 0.072 nan 8.310 nan 0.000 0.459 80 I N 2.432 122.994 120.570 -0.012 0.000 2.252 80 I HA -0.102 4.066 4.170 -0.003 0.000 0.245 80 I C 3.094 179.202 176.117 -0.015 0.000 1.102 80 I CA 1.002 62.300 61.300 -0.003 0.000 1.385 80 I CB -0.758 37.246 38.000 0.007 0.000 1.064 80 I HN 0.404 nan 8.210 nan 0.000 0.414 81 A N 1.061 123.843 122.820 -0.063 0.000 1.908 81 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 81 A C 2.458 180.058 177.584 0.026 0.000 1.181 81 A CA 1.974 53.980 52.037 -0.053 0.000 0.627 81 A CB -0.705 18.233 19.000 -0.104 0.000 0.818 81 A HN 0.388 nan 8.150 nan 0.000 0.445 82 R N -0.324 120.194 120.500 0.030 0.000 2.092 82 R HA -0.150 4.189 4.340 -0.003 0.000 0.231 82 R C 2.166 178.543 176.300 0.129 0.000 1.119 82 R CA 1.647 57.801 56.100 0.091 0.000 0.970 82 R CB -0.271 30.062 30.300 0.055 0.000 0.864 82 R HN 0.717 nan 8.270 nan 0.000 0.440 83 E N 0.513 120.760 120.200 0.078 0.000 2.072 83 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 83 E C 1.975 178.618 176.600 0.072 0.000 0.985 83 E CA 1.239 57.679 56.400 0.068 0.000 0.801 83 E CB -0.050 29.680 29.700 0.049 0.000 0.750 83 E HN 0.433 nan 8.360 nan 0.000 0.452 84 I N 0.481 121.099 120.570 0.080 0.000 2.208 84 I HA -0.286 3.883 4.170 -0.003 0.000 0.245 84 I C 2.436 178.616 176.117 0.106 0.000 1.097 84 I CA 1.260 62.608 61.300 0.081 0.000 1.363 84 I CB -0.389 37.646 38.000 0.058 0.000 1.051 84 I HN 0.265 nan 8.210 nan 0.000 0.413 85 Y N 1.819 122.142 120.300 0.039 0.000 2.293 85 Y HA -0.203 4.345 4.550 -0.002 0.000 0.291 85 Y C 2.296 178.259 175.900 0.105 0.000 1.137 85 Y CA 1.534 59.675 58.100 0.068 0.000 1.202 85 Y CB -0.195 38.281 38.460 0.027 0.000 0.990 85 Y HN 0.179 nan 8.280 nan 0.000 0.537 86 E N -0.430 119.680 120.200 -0.150 0.000 2.208 86 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 86 E C 2.077 178.578 176.600 -0.165 0.000 0.988 86 E CA 1.149 57.423 56.400 -0.210 0.000 0.828 86 E CB -0.100 29.587 29.700 -0.021 0.000 0.763 86 E HN 0.566 nan 8.360 nan 0.000 0.478 87 M N -0.456 119.100 119.600 -0.073 0.000 2.200 87 M HA -0.114 4.364 4.480 -0.003 0.000 0.265 87 M C 2.035 178.313 176.300 -0.037 0.000 1.066 87 M CA 1.016 56.296 55.300 -0.033 0.000 1.127 87 M CB -0.157 32.456 32.600 0.022 0.000 1.379 87 M HN 0.153 nan 8.290 nan 0.000 0.420 88 Y N 1.630 121.825 120.300 -0.175 0.000 2.333 88 Y HA -0.185 4.363 4.550 -0.003 0.000 0.290 88 Y C 1.892 177.668 175.900 -0.207 0.000 1.144 88 Y CA 1.569 59.573 58.100 -0.160 0.000 1.228 88 Y CB -0.200 38.184 38.460 -0.127 0.000 0.985 88 Y HN 0.261 nan 8.280 nan 0.000 0.542 89 E N -0.528 119.482 120.200 -0.317 0.000 2.265 89 E HA -0.161 4.188 4.350 -0.003 0.000 0.196 89 E C 1.878 178.328 176.600 -0.250 0.000 0.996 89 E CA 0.714 56.920 56.400 -0.323 0.000 0.832 89 E CB -0.152 29.368 29.700 -0.300 0.000 0.756 89 E HN 0.536 nan 8.360 nan 0.000 0.491 90 A N 0.356 123.049 122.820 -0.211 0.000 2.275 90 A HA 0.064 4.382 4.320 -0.003 0.000 0.212 90 A C 1.965 179.443 177.584 -0.176 0.000 1.201 90 A CA 0.447 52.391 52.037 -0.155 0.000 0.843 90 A CB 0.199 19.140 19.000 -0.098 0.000 0.873 90 A HN 0.221 nan 8.150 nan 0.000 0.492 91 V N -4.780 114.963 119.914 -0.285 0.000 3.151 91 V HA 0.247 4.365 4.120 -0.003 0.000 0.241 91 V C 0.862 176.737 176.094 -0.365 0.000 1.173 91 V CA 0.935 63.072 62.300 -0.271 0.000 1.154 91 V CB -0.579 31.124 31.823 -0.200 0.000 0.898 91 V HN 0.335 nan 8.190 nan 0.000 0.473 92 S N 0.000 115.300 115.700 -0.667 0.000 2.498 92 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 92 S CA 0.000 57.832 58.200 -0.613 0.000 1.107 92 S CB 0.000 63.026 63.200 -0.290 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517