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 2o6k_1_B DATA FIRST_RESID 4 DATA SEQUENCE YSFYQFVXTV RGRHDDKGRL AEEIFDDLAF PKHDDDFNIL SDYIETHGDF DATA SEQUENCE TLPXSVFDDL YEEYTEWLKF LEHH 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.000 4 Y C 0.000 176.279 175.900 0.632 0.000 0.000 4 Y CA 0.000 58.356 58.100 0.426 0.000 0.000 4 Y CB 0.000 38.548 38.460 0.147 0.000 0.000 5 S N 0.296 116.277 115.700 0.469 0.000 2.681 5 S HA 0.356 4.825 4.470 -0.000 0.000 0.270 5 S C 0.932 175.801 174.600 0.449 0.000 1.209 5 S CA -0.073 58.431 58.200 0.506 0.000 0.988 5 S CB 0.619 63.980 63.200 0.268 0.000 1.006 5 S HN 0.331 nan 8.310 nan 0.000 0.558 6 F N 2.122 122.107 119.950 0.059 0.000 2.075 6 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 6 F C 1.936 177.693 175.800 -0.072 0.000 1.113 6 F CA 2.104 59.854 58.000 -0.416 0.000 1.218 6 F CB -0.827 37.843 39.000 -0.549 0.000 0.984 6 F HN 0.838 nan 8.300 nan 0.000 0.472 7 Y N 1.194 121.455 120.300 -0.065 0.000 2.114 7 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 7 Y C 2.573 178.304 175.900 -0.282 0.000 1.165 7 Y CA 2.288 60.271 58.100 -0.196 0.000 1.148 7 Y CB -0.758 37.681 38.460 -0.036 0.000 0.972 7 Y HN 0.134 nan 8.280 nan 0.000 0.504 8 Q N -0.475 119.288 119.800 -0.061 0.000 2.096 8 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 8 Q C 2.158 177.955 176.000 -0.338 0.000 0.982 8 Q CA 1.937 57.669 55.803 -0.118 0.000 0.850 8 Q CB -1.162 27.619 28.738 0.072 0.000 0.901 8 Q HN 0.649 nan 8.270 nan 0.000 0.422 9 F N 0.308 119.872 119.950 -0.643 0.000 2.126 9 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 9 F C 0.752 176.033 175.800 -0.866 0.000 1.096 9 F CA 0.418 57.752 58.000 -1.110 0.000 1.255 9 F CB -0.348 37.905 39.000 -1.246 0.000 0.997 9 F HN -0.171 nan 8.300 nan 0.000 0.479 13 V N 1.562 121.073 119.914 -0.671 0.000 3.052 13 V HA 0.307 4.427 4.120 -0.000 0.000 0.254 13 V C 1.408 177.259 176.094 -0.406 0.000 1.100 13 V CA 0.347 62.321 62.300 -0.543 0.000 1.112 13 V CB -0.631 30.808 31.823 -0.639 0.000 0.738 13 V HN 0.426 nan 8.190 nan 0.000 0.469 14 R N 0.522 120.765 120.500 -0.428 0.000 2.638 14 R HA 0.279 4.619 4.340 -0.000 0.000 0.268 14 R C 1.475 177.577 176.300 -0.331 0.000 1.006 14 R CA 1.085 56.960 56.100 -0.374 0.000 1.088 14 R CB -0.127 29.905 30.300 -0.448 0.000 0.950 14 R HN 0.474 nan 8.270 nan 0.000 0.419 15 G N 1.846 110.456 108.800 -0.317 0.000 2.284 15 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.230 15 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.230 15 G C 0.308 174.905 174.900 -0.504 0.000 1.021 15 G CA 0.067 44.953 45.100 -0.357 0.000 0.619 15 G HN 0.563 nan 8.290 nan 0.000 0.510 16 R N 1.052 121.331 120.500 -0.368 0.000 2.538 16 R HA 0.351 4.691 4.340 -0.000 0.000 0.282 16 R C 0.096 176.205 176.300 -0.320 0.000 1.009 16 R CA 0.106 56.020 56.100 -0.309 0.000 1.063 16 R CB -0.084 30.102 30.300 -0.191 0.000 0.945 16 R HN 0.566 nan 8.270 nan 0.000 0.414 17 H N 2.814 121.853 119.070 -0.052 0.000 2.768 17 H HA 0.113 4.669 4.556 -0.000 0.000 0.219 17 H C -0.538 174.776 175.328 -0.024 0.000 1.898 17 H CA -0.001 56.025 56.048 -0.036 0.000 1.313 17 H CB -0.305 29.438 29.762 -0.031 0.000 1.701 17 H HN 0.603 nan 8.280 nan 0.000 0.534 18 D N -2.187 118.231 120.400 0.029 0.000 2.838 18 D HA 0.014 4.654 4.640 -0.000 0.000 0.334 18 D C 0.448 176.757 176.300 0.015 0.000 1.315 18 D CA -0.692 53.327 54.000 0.031 0.000 0.917 18 D CB 0.237 41.054 40.800 0.028 0.000 1.435 18 D HN -0.130 nan 8.370 nan 0.000 0.517 19 D N -0.388 120.030 120.400 0.030 0.000 2.178 19 D HA -0.073 4.566 4.640 -0.000 0.000 0.201 19 D C 1.520 177.844 176.300 0.041 0.000 0.980 19 D CA 1.098 55.124 54.000 0.043 0.000 0.842 19 D CB 0.147 40.982 40.800 0.059 0.000 0.948 19 D HN 0.341 nan 8.370 nan 0.000 0.472 20 K N 0.029 120.443 120.400 0.023 0.000 2.057 20 K HA -0.032 4.287 4.320 -0.000 0.000 0.206 20 K C 2.173 178.743 176.600 -0.050 0.000 1.050 20 K CA 1.077 57.369 56.287 0.008 0.000 0.935 20 K CB -0.257 32.241 32.500 -0.004 0.000 0.715 20 K HN 0.082 nan 8.250 nan 0.000 0.439 21 G N 1.357 110.108 108.800 -0.081 0.000 2.422 21 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 21 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 21 G C 1.483 176.325 174.900 -0.098 0.000 1.146 21 G CA 0.531 45.548 45.100 -0.139 0.000 0.769 21 G HN 0.218 nan 8.290 nan 0.000 0.547 22 R N -0.841 119.637 120.500 -0.038 0.000 2.075 22 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 22 R C 2.433 178.756 176.300 0.037 0.000 1.126 22 R CA 0.949 57.048 56.100 -0.001 0.000 0.963 22 R CB -0.476 29.839 30.300 0.025 0.000 0.858 22 R HN 0.356 nan 8.270 nan 0.000 0.435 23 L N 0.897 122.161 121.223 0.068 0.000 2.056 23 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 23 L C 2.218 179.141 176.870 0.089 0.000 1.078 23 L CA 1.889 56.817 54.840 0.147 0.000 0.749 23 L CB -0.781 41.388 42.059 0.183 0.000 0.901 23 L HN 0.122 nan 8.230 nan 0.000 0.433 24 A N -0.822 121.979 122.820 -0.032 0.000 1.908 24 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 24 A C 2.264 179.782 177.584 -0.110 0.000 1.181 24 A CA 1.900 53.843 52.037 -0.157 0.000 0.627 24 A CB -0.713 18.120 19.000 -0.278 0.000 0.818 24 A HN 0.522 nan 8.150 nan 0.000 0.445 25 E N 0.118 120.281 120.200 -0.063 0.000 2.106 25 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 25 E C 1.926 178.572 176.600 0.077 0.000 0.984 25 E CA 1.507 57.905 56.400 -0.002 0.000 0.806 25 E CB -0.230 29.455 29.700 -0.026 0.000 0.750 25 E HN 0.740 nan 8.360 nan 0.000 0.458 26 E N -0.199 120.047 120.200 0.077 0.000 2.106 26 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 26 E C 2.178 178.870 176.600 0.154 0.000 0.984 26 E CA 1.046 57.486 56.400 0.066 0.000 0.806 26 E CB -0.126 29.628 29.700 0.089 0.000 0.750 26 E HN 0.347 nan 8.360 nan 0.000 0.458 27 I N 0.603 121.299 120.570 0.209 0.000 2.179 27 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 27 I C 2.325 178.438 176.117 -0.007 0.000 1.088 27 I CA 0.864 62.165 61.300 0.002 0.000 1.357 27 I CB -0.238 37.501 38.000 -0.435 0.000 1.051 27 I HN 0.063 nan 8.210 nan 0.000 0.409 28 F N 2.241 122.101 119.950 -0.149 0.000 2.091 28 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 28 F C 2.112 177.917 175.800 0.008 0.000 1.103 28 F CA 1.945 59.893 58.000 -0.087 0.000 1.228 28 F CB -0.410 38.501 39.000 -0.148 0.000 0.984 28 F HN 0.121 nan 8.300 nan 0.000 0.477 29 D N -0.270 120.121 120.400 -0.015 0.000 2.312 29 D HA -0.109 4.531 4.640 -0.000 0.000 0.211 29 D C 0.361 176.611 176.300 -0.083 0.000 0.964 29 D CA 0.817 54.757 54.000 -0.099 0.000 0.877 29 D CB -0.605 40.184 40.800 -0.018 0.000 0.924 29 D HN 0.288 nan 8.370 nan 0.000 0.515 30 D N 0.915 121.323 120.400 0.014 0.000 2.402 30 D HA 0.016 4.656 4.640 -0.000 0.000 0.235 30 D C 1.508 177.869 176.300 0.102 0.000 1.226 30 D CA -0.146 53.922 54.000 0.114 0.000 0.918 30 D CB 0.317 41.340 40.800 0.371 0.000 1.043 30 D HN -0.026 nan 8.370 nan 0.000 0.506 31 L N 2.518 123.754 121.223 0.023 0.000 2.187 31 L HA -0.127 4.212 4.340 -0.000 0.000 0.213 31 L C 1.762 178.642 176.870 0.016 0.000 1.100 31 L CA 1.202 56.031 54.840 -0.018 0.000 0.765 31 L CB -0.372 41.669 42.059 -0.030 0.000 0.904 31 L HN 0.426 nan 8.230 nan 0.000 0.437 32 A N -1.315 121.552 122.820 0.079 0.000 2.387 32 A HA 0.087 4.407 4.320 -0.000 0.000 0.234 32 A C 0.511 178.087 177.584 -0.014 0.000 1.253 32 A CA -0.579 51.495 52.037 0.061 0.000 0.894 32 A CB -0.300 18.771 19.000 0.118 0.000 0.963 32 A HN 0.181 nan 8.150 nan 0.000 0.508 33 F N 2.383 122.243 119.950 -0.149 0.000 2.608 33 F HA 0.198 4.725 4.527 -0.000 0.000 0.380 33 F C -1.696 173.839 175.800 -0.443 0.000 1.083 33 F CA -1.578 56.185 58.000 -0.394 0.000 1.266 33 F CB 0.779 39.712 39.000 -0.112 0.000 1.076 33 F HN 0.096 nan 8.300 nan 0.000 0.574 34 P HA 0.037 nan 4.420 nan 0.000 0.271 34 P C -0.729 176.447 177.300 -0.206 0.000 1.380 34 P CA 0.056 62.875 63.100 -0.469 0.000 0.992 34 P CB 0.300 31.656 31.700 -0.573 0.000 1.230 35 K N 1.457 121.697 120.400 -0.266 0.000 2.487 35 K HA -0.003 4.316 4.320 -0.000 0.000 0.192 35 K C 0.767 177.128 176.600 -0.398 0.000 1.027 35 K CA 0.433 56.408 56.287 -0.520 0.000 1.054 35 K CB 0.076 31.923 32.500 -1.088 0.000 0.824 35 K HN 0.586 nan 8.250 nan 0.000 0.510 36 H N -0.321 118.746 119.070 -0.006 0.000 3.058 36 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 36 H C -0.397 174.980 175.328 0.082 0.000 1.135 36 H CA -0.154 55.919 56.048 0.041 0.000 1.174 36 H CB 0.910 30.672 29.762 -0.000 0.000 1.581 36 H HN 0.090 nan 8.280 nan 0.000 0.553 37 D N 1.016 121.507 120.400 0.152 0.000 2.177 37 D HA 0.082 4.721 4.640 -0.000 0.000 0.247 37 D C 0.098 176.502 176.300 0.174 0.000 1.063 37 D CA -0.110 53.961 54.000 0.118 0.000 0.867 37 D CB 2.123 42.920 40.800 -0.004 0.000 1.168 37 D HN 0.119 nan 8.370 nan 0.000 0.445 38 D N 0.178 120.702 120.400 0.206 0.000 2.423 38 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 38 D C 0.101 176.598 176.300 0.328 0.000 1.068 38 D CA 0.066 54.245 54.000 0.298 0.000 0.860 38 D CB 0.450 41.485 40.800 0.392 0.000 0.992 38 D HN 0.417 nan 8.370 nan 0.000 0.504 39 D N -0.654 119.867 120.400 0.202 0.000 2.304 39 D HA 0.011 4.651 4.640 -0.000 0.000 0.250 39 D C 0.916 177.259 176.300 0.072 0.000 1.107 39 D CA -0.373 53.737 54.000 0.184 0.000 0.885 39 D CB 0.737 41.603 40.800 0.111 0.000 1.192 39 D HN -0.155 nan 8.370 nan 0.000 0.436 40 F N 4.051 123.916 119.950 -0.143 0.000 2.102 40 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 40 F C 1.648 177.327 175.800 -0.202 0.000 1.105 40 F CA 1.472 59.188 58.000 -0.474 0.000 1.239 40 F CB -0.117 38.489 39.000 -0.656 0.000 0.991 40 F HN 0.434 nan 8.300 nan 0.000 0.474 41 N N 0.798 119.441 118.700 -0.096 0.000 2.244 41 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 41 N C 1.991 177.379 175.510 -0.203 0.000 1.016 41 N CA 1.384 54.340 53.050 -0.156 0.000 0.866 41 N CB -0.219 38.273 38.487 0.009 0.000 0.980 41 N HN 0.309 nan 8.380 nan 0.000 0.430 42 I N 1.496 121.975 120.570 -0.151 0.000 2.202 42 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 42 I C 2.306 178.283 176.117 -0.233 0.000 1.091 42 I CA 0.811 62.025 61.300 -0.143 0.000 1.368 42 I CB -1.014 36.933 38.000 -0.089 0.000 1.058 42 I HN 0.055 nan 8.210 nan 0.000 0.410 43 L N -0.162 120.878 121.223 -0.305 0.000 2.093 43 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 43 L C 2.733 179.222 176.870 -0.636 0.000 1.085 43 L CA 1.242 55.830 54.840 -0.420 0.000 0.755 43 L CB -0.665 41.200 42.059 -0.325 0.000 0.904 43 L HN 0.197 nan 8.230 nan 0.000 0.435 44 S N -0.283 114.984 115.700 -0.721 0.000 2.368 44 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 44 S C 1.672 175.988 174.600 -0.474 0.000 1.030 44 S CA 1.604 59.320 58.200 -0.807 0.000 0.999 44 S CB -0.209 62.485 63.200 -0.844 0.000 0.844 44 S HN 0.395 nan 8.310 nan 0.000 0.459 45 D N -0.378 119.833 120.400 -0.315 0.000 2.117 45 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 45 D C 1.587 177.805 176.300 -0.138 0.000 0.982 45 D CA 1.105 54.996 54.000 -0.181 0.000 0.828 45 D CB -0.522 40.208 40.800 -0.116 0.000 0.967 45 D HN 0.579 nan 8.370 nan 0.000 0.464 46 Y N 1.396 121.528 120.300 -0.281 0.000 2.114 46 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 46 Y C 2.308 178.100 175.900 -0.180 0.000 1.143 46 Y CA 1.454 59.414 58.100 -0.233 0.000 1.135 46 Y CB -0.309 37.857 38.460 -0.491 0.000 0.980 46 Y HN -0.109 nan 8.280 nan 0.000 0.499 47 I N 0.111 120.511 120.570 -0.284 0.000 2.226 47 I HA -0.305 3.864 4.170 -0.000 0.000 0.245 47 I C 2.229 178.235 176.117 -0.186 0.000 1.100 47 I CA 1.748 62.792 61.300 -0.428 0.000 1.374 47 I CB -0.469 37.092 38.000 -0.731 0.000 1.057 47 I HN 0.342 nan 8.210 nan 0.000 0.413 48 E N 0.156 120.238 120.200 -0.197 0.000 2.118 48 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 48 E C 1.810 178.367 176.600 -0.071 0.000 0.992 48 E CA 1.923 58.257 56.400 -0.110 0.000 0.804 48 E CB -0.047 29.581 29.700 -0.120 0.000 0.741 48 E HN 0.574 nan 8.360 nan 0.000 0.458 49 T N -2.545 111.953 114.554 -0.093 0.000 3.105 49 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 49 T C -0.012 174.517 174.700 -0.285 0.000 1.047 49 T CA -0.236 61.766 62.100 -0.164 0.000 0.944 49 T CB -0.003 68.745 68.868 -0.201 0.000 1.016 49 T HN -0.021 nan 8.240 nan 0.000 0.544 50 H N -0.479 118.513 119.070 -0.130 0.000 2.547 50 H HA 0.607 5.162 4.556 -0.000 0.000 0.342 50 H C 1.245 176.614 175.328 0.067 0.000 1.048 50 H CA -0.270 55.736 56.048 -0.070 0.000 1.204 50 H CB 1.804 31.476 29.762 -0.150 0.000 1.493 50 H HN 0.159 nan 8.280 nan 0.000 0.511 51 G N 1.460 110.295 108.800 0.057 0.000 2.572 51 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.216 51 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.216 51 G C 0.857 175.743 174.900 -0.024 0.000 1.133 51 G CA 0.390 45.497 45.100 0.013 0.000 0.791 51 G HN 0.732 nan 8.290 nan 0.000 0.538 52 D N 0.351 120.678 120.400 -0.121 0.000 2.348 52 D HA -0.046 4.593 4.640 -0.000 0.000 0.216 52 D C -0.032 176.014 176.300 -0.424 0.000 0.970 52 D CA 0.042 53.852 54.000 -0.317 0.000 0.889 52 D CB -0.276 40.253 40.800 -0.452 0.000 0.912 52 D HN 0.291 nan 8.370 nan 0.000 0.524 53 F N 1.261 121.256 119.950 0.075 0.000 2.361 53 F HA 0.334 4.861 4.527 -0.000 0.000 0.364 53 F C 1.329 177.158 175.800 0.049 0.000 1.120 53 F CA -0.687 57.358 58.000 0.075 0.000 1.102 53 F CB 1.875 40.932 39.000 0.094 0.000 1.183 53 F HN -0.181 nan 8.300 nan 0.000 0.476 54 T N -0.504 114.158 114.554 0.180 0.000 3.087 54 T HA 0.336 4.686 4.350 -0.000 0.000 0.283 54 T C 0.296 175.063 174.700 0.111 0.000 0.956 54 T CA -0.138 62.032 62.100 0.116 0.000 0.894 54 T CB -0.406 68.500 68.868 0.064 0.000 1.160 54 T HN 0.296 nan 8.240 nan 0.000 0.532 55 L N 2.654 123.962 121.223 0.141 0.000 2.483 55 L HA 0.318 4.657 4.340 -0.000 0.000 0.275 55 L C -1.457 175.489 176.870 0.125 0.000 1.220 55 L CA -1.679 53.239 54.840 0.129 0.000 0.833 55 L CB -0.194 41.955 42.059 0.150 0.000 1.102 55 L HN 0.136 nan 8.230 nan 0.000 0.490 59 V N 2.262 122.280 119.914 0.174 0.000 2.270 59 V HA 0.042 4.162 4.120 -0.000 0.000 0.245 59 V C 2.110 178.342 176.094 0.231 0.000 1.043 59 V CA 2.284 64.690 62.300 0.176 0.000 1.014 59 V CB -1.085 30.839 31.823 0.168 0.000 0.645 59 V HN 0.552 nan 8.190 nan 0.000 0.447 60 F N 1.815 121.856 119.950 0.153 0.000 2.126 60 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 60 F C 2.085 178.049 175.800 0.272 0.000 1.096 60 F CA 2.026 60.140 58.000 0.191 0.000 1.255 60 F CB -0.499 38.564 39.000 0.105 0.000 0.997 60 F HN 0.196 nan 8.300 nan 0.000 0.479 61 D N 0.382 120.873 120.400 0.151 0.000 2.106 61 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 61 D C 1.897 178.239 176.300 0.070 0.000 0.997 61 D CA 1.947 56.016 54.000 0.116 0.000 0.834 61 D CB -0.738 40.177 40.800 0.191 0.000 0.956 61 D HN 0.386 nan 8.370 nan 0.000 0.448 62 D N -0.802 119.653 120.400 0.093 0.000 2.178 62 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 62 D C 1.927 178.292 176.300 0.109 0.000 0.974 62 D CA 0.199 54.253 54.000 0.091 0.000 0.841 62 D CB -0.036 40.816 40.800 0.087 0.000 0.953 62 D HN 0.026 nan 8.370 nan 0.000 0.478 63 L N -0.539 120.756 121.223 0.120 0.000 2.056 63 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 63 L C 1.948 178.986 176.870 0.279 0.000 1.078 63 L CA 1.544 56.509 54.840 0.208 0.000 0.749 63 L CB -0.851 41.350 42.059 0.236 0.000 0.901 63 L HN 0.130 nan 8.230 nan 0.000 0.433 64 Y N 0.394 120.681 120.300 -0.022 0.000 2.200 64 Y HA -0.264 4.286 4.550 -0.000 0.000 0.290 64 Y C 2.653 178.629 175.900 0.126 0.000 1.137 64 Y CA 2.097 60.236 58.100 0.065 0.000 1.163 64 Y CB -0.058 38.272 38.460 -0.217 0.000 0.988 64 Y HN 0.450 nan 8.280 nan 0.000 0.518 65 E N 0.160 120.459 120.200 0.164 0.000 2.085 65 E HA -0.309 4.040 4.350 -0.000 0.000 0.194 65 E C 2.204 178.796 176.600 -0.013 0.000 0.994 65 E CA 1.623 58.063 56.400 0.065 0.000 0.801 65 E CB -0.280 29.456 29.700 0.060 0.000 0.743 65 E HN 0.658 nan 8.360 nan 0.000 0.453 66 E N -0.675 119.539 120.200 0.024 0.000 2.077 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 66 E C 1.986 178.433 176.600 -0.255 0.000 0.989 66 E CA 1.236 57.637 56.400 0.002 0.000 0.800 66 E CB -0.312 29.495 29.700 0.179 0.000 0.746 66 E HN 0.424 nan 8.360 nan 0.000 0.452 67 Y N 1.759 121.667 120.300 -0.653 0.000 2.081 67 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 67 Y C 2.564 178.199 175.900 -0.440 0.000 1.163 67 Y CA 2.698 60.124 58.100 -1.122 0.000 1.135 67 Y CB -1.059 36.960 38.460 -0.735 0.000 0.970 67 Y HN 0.175 nan 8.280 nan 0.000 0.498 68 T N -1.764 112.428 114.554 -0.602 0.000 2.720 68 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 68 T C 1.843 176.383 174.700 -0.268 0.000 1.037 68 T CA 1.700 63.497 62.100 -0.504 0.000 1.144 68 T CB -0.734 67.978 68.868 -0.260 0.000 0.864 68 T HN 0.660 nan 8.240 nan 0.000 0.444 69 E N -0.283 119.834 120.200 -0.139 0.000 2.031 69 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 69 E C 1.950 178.596 176.600 0.076 0.000 0.994 69 E CA 1.216 57.623 56.400 0.011 0.000 0.800 69 E CB -0.487 29.236 29.700 0.039 0.000 0.752 69 E HN 0.709 nan 8.360 nan 0.000 0.447 70 W N 1.710 122.872 121.300 -0.230 0.000 2.290 70 W HA -0.307 4.353 4.660 -0.000 0.000 0.323 70 W C 2.048 178.493 176.519 -0.123 0.000 1.260 70 W CA 2.207 59.433 57.345 -0.198 0.000 1.266 70 W CB -0.654 28.592 29.460 -0.357 0.000 1.149 70 W HN 0.167 nan 8.180 nan 0.000 0.482 71 L N 0.578 121.689 121.223 -0.186 0.000 2.012 71 L HA -0.281 4.058 4.340 -0.000 0.000 0.210 71 L C 2.587 179.306 176.870 -0.252 0.000 1.073 71 L CA 2.133 56.774 54.840 -0.331 0.000 0.748 71 L CB -0.660 41.161 42.059 -0.397 0.000 0.891 71 L HN 0.029 nan 8.230 nan 0.000 0.431 72 K N -0.876 119.433 120.400 -0.151 0.000 2.026 72 K HA -0.196 4.123 4.320 -0.000 0.000 0.208 72 K C 1.960 178.521 176.600 -0.064 0.000 1.048 72 K CA 1.561 57.777 56.287 -0.119 0.000 0.929 72 K CB -0.275 32.158 32.500 -0.111 0.000 0.713 72 K HN 0.098 nan 8.250 nan 0.000 0.439 73 F N 1.040 120.898 119.950 -0.153 0.000 2.120 73 F HA -0.241 4.285 4.527 -0.000 0.000 0.300 73 F C 2.167 177.881 175.800 -0.143 0.000 1.095 73 F CA 0.996 58.917 58.000 -0.132 0.000 1.249 73 F CB -0.414 38.427 39.000 -0.264 0.000 0.995 73 F HN 0.016 nan 8.300 nan 0.000 0.480 74 L N 0.465 121.597 121.223 -0.152 0.000 2.017 74 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 74 L C 2.117 178.919 176.870 -0.113 0.000 1.073 74 L CA 1.871 56.561 54.840 -0.251 0.000 0.745 74 L CB -1.030 40.681 42.059 -0.580 0.000 0.894 74 L HN 0.138 nan 8.230 nan 0.000 0.432 75 E N -1.624 118.510 120.200 -0.111 0.000 2.130 75 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 75 E C 1.546 178.169 176.600 0.039 0.000 0.998 75 E CA 1.707 58.072 56.400 -0.057 0.000 0.806 75 E CB -0.059 29.597 29.700 -0.075 0.000 0.738 75 E HN 0.572 nan 8.360 nan 0.000 0.459 76 H N -1.784 117.241 119.070 -0.074 0.000 2.986 76 H HA 0.228 4.783 4.556 -0.000 0.000 0.267 76 H C -0.054 175.227 175.328 -0.078 0.000 1.072 76 H CA 0.118 56.112 56.048 -0.090 0.000 1.202 76 H CB 0.523 30.207 29.762 -0.128 0.000 1.535 76 H HN 0.047 nan 8.280 nan 0.000 0.522 77 H N 0.000 119.022 119.070 -0.081 0.000 0.000 77 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 77 H CA 0.000 55.999 56.048 -0.082 0.000 0.000 77 H CB 0.000 29.762 29.762 0.001 0.000 0.000 77 H HN 0.000 nan 8.280 nan 0.000 0.000