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 3dso_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDMSNVVKTY DLQDGSKVHV FKDGKMGMEN KFGKSMNMPE GKVMETRDGT DATA SEQUENCE KIIMKGNEIF RLDEAL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.090 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.687 31.823 -0.226 0.000 1.184 2 D N 3.997 124.450 120.400 0.088 0.000 2.558 2 D HA 0.257 4.911 4.640 0.025 0.000 0.221 2 D C 1.128 177.469 176.300 0.068 0.000 1.143 2 D CA -0.277 53.779 54.000 0.095 0.000 1.010 2 D CB 0.656 41.538 40.800 0.137 0.000 1.068 2 D HN 0.389 nan 8.370 nan 0.000 0.511 3 M N 0.659 120.239 119.600 -0.034 0.000 2.374 3 M HA -0.088 4.407 4.480 0.025 0.000 0.264 3 M C 1.791 178.057 176.300 -0.057 0.000 1.067 3 M CA 0.512 55.752 55.300 -0.101 0.000 1.103 3 M CB -0.616 31.922 32.600 -0.103 0.000 1.402 3 M HN 0.188 nan 8.290 nan 0.000 0.444 4 S N 1.241 116.934 115.700 -0.012 0.000 2.442 4 S HA -0.061 4.423 4.470 0.025 0.000 0.236 4 S C 1.379 175.990 174.600 0.019 0.000 1.007 4 S CA 0.892 59.092 58.200 -0.000 0.000 0.965 4 S CB -0.201 63.005 63.200 0.010 0.000 0.773 4 S HN 0.500 nan 8.310 nan 0.000 0.504 5 N N 0.826 119.564 118.700 0.064 0.000 2.214 5 N HA 0.163 4.918 4.740 0.025 0.000 0.214 5 N C -0.651 174.904 175.510 0.075 0.000 1.132 5 N CA 0.096 53.222 53.050 0.127 0.000 0.856 5 N CB 0.817 39.441 38.487 0.227 0.000 1.020 5 N HN 0.135 nan 8.380 nan 0.000 0.509 6 V N 2.095 121.923 119.914 -0.143 0.000 2.461 6 V HA 0.072 4.207 4.120 0.025 0.000 0.275 6 V C 1.685 177.669 176.094 -0.183 0.000 1.047 6 V CA -0.255 61.820 62.300 -0.376 0.000 0.955 6 V CB 1.531 33.077 31.823 -0.461 0.000 0.988 6 V HN 0.045 nan 8.190 nan 0.000 0.471 7 V N 2.024 121.846 119.914 -0.154 0.000 3.125 7 V HA 0.378 4.512 4.120 0.025 0.000 0.249 7 V C 0.575 176.601 176.094 -0.114 0.000 1.113 7 V CA 0.685 62.929 62.300 -0.092 0.000 1.106 7 V CB -0.249 31.546 31.823 -0.047 0.000 0.768 7 V HN 0.740 nan 8.190 nan 0.000 0.468 8 K N -0.192 120.121 120.400 -0.145 0.000 2.543 8 K HA 0.581 4.915 4.320 0.025 0.000 0.255 8 K C -1.350 175.117 176.600 -0.222 0.000 0.934 8 K CA -0.252 55.905 56.287 -0.216 0.000 0.810 8 K CB 2.452 34.788 32.500 -0.274 0.000 1.315 8 K HN 0.216 nan 8.250 nan 0.000 0.433 9 T N 2.827 117.219 114.554 -0.271 0.000 2.841 9 T HA 0.420 4.785 4.350 0.025 0.000 0.283 9 T C -1.426 173.045 174.700 -0.382 0.000 1.000 9 T CA -0.406 61.570 62.100 -0.206 0.000 0.977 9 T CB 0.420 69.267 68.868 -0.034 0.000 0.979 9 T HN 0.327 nan 8.240 nan 0.000 0.446 10 Y N 1.398 121.619 120.300 -0.131 0.000 2.331 10 Y HA 0.333 4.897 4.550 0.023 0.000 0.338 10 Y C 0.433 176.263 175.900 -0.117 0.000 0.976 10 Y CA -1.043 56.998 58.100 -0.098 0.000 1.137 10 Y CB 0.894 39.308 38.460 -0.077 0.000 1.172 10 Y HN 0.498 nan 8.280 nan 0.000 0.478 11 D N 5.248 125.664 120.400 0.027 0.000 2.396 11 D HA 0.268 4.923 4.640 0.025 0.000 0.225 11 D C -0.229 176.077 176.300 0.010 0.000 1.121 11 D CA -0.049 53.947 54.000 -0.008 0.000 0.853 11 D CB 1.280 42.066 40.800 -0.022 0.000 1.043 11 D HN 0.471 nan 8.370 nan 0.000 0.500 12 L N 2.022 123.244 121.223 -0.001 0.000 2.439 12 L HA 0.093 4.448 4.340 0.025 0.000 0.261 12 L C 2.000 178.863 176.870 -0.012 0.000 1.153 12 L CA -0.761 54.078 54.840 -0.001 0.000 0.808 12 L CB 0.946 42.999 42.059 -0.011 0.000 1.126 12 L HN 0.161 nan 8.230 nan 0.000 0.460 13 Q N 1.325 121.120 119.800 -0.009 0.000 2.152 13 Q HA -0.204 4.150 4.340 0.025 0.000 0.206 13 Q C 1.135 177.122 176.000 -0.021 0.000 0.985 13 Q CA 1.733 57.528 55.803 -0.013 0.000 0.863 13 Q CB -0.266 28.467 28.738 -0.008 0.000 0.904 13 Q HN 0.785 nan 8.270 nan 0.000 0.422 14 D N -1.461 118.925 120.400 -0.022 0.000 2.336 14 D HA 0.058 4.712 4.640 0.025 0.000 0.229 14 D C 1.097 177.366 176.300 -0.051 0.000 1.061 14 D CA 0.804 54.787 54.000 -0.028 0.000 0.875 14 D CB -0.206 40.584 40.800 -0.017 0.000 0.904 14 D HN 0.292 nan 8.370 nan 0.000 0.525 15 G N -0.620 108.147 108.800 -0.055 0.000 2.199 15 G HA2 -0.295 3.680 3.960 0.025 0.000 0.254 15 G HA3 -0.295 3.680 3.960 0.025 0.000 0.254 15 G C 0.509 175.364 174.900 -0.076 0.000 0.982 15 G CA 0.342 45.393 45.100 -0.081 0.000 0.632 15 G HN 0.471 nan 8.290 nan 0.000 0.529 16 S N 0.106 115.774 115.700 -0.053 0.000 2.624 16 S HA 0.619 5.104 4.470 0.025 0.000 0.263 16 S C 0.288 174.855 174.600 -0.054 0.000 1.287 16 S CA 0.100 58.276 58.200 -0.040 0.000 0.990 16 S CB 1.230 64.417 63.200 -0.021 0.000 0.950 16 S HN 0.498 nan 8.310 nan 0.000 0.561 17 K N 0.623 120.974 120.400 -0.082 0.000 2.468 17 K HA 0.552 4.887 4.320 0.025 0.000 0.252 17 K C -1.700 174.742 176.600 -0.262 0.000 0.932 17 K CA -0.646 55.523 56.287 -0.196 0.000 0.794 17 K CB 2.089 34.417 32.500 -0.287 0.000 1.241 17 K HN 0.268 nan 8.250 nan 0.000 0.428 18 V N 3.552 123.329 119.914 -0.228 0.000 2.398 18 V HA 0.289 4.424 4.120 0.025 0.000 0.286 18 V C -0.498 175.463 176.094 -0.222 0.000 1.026 18 V CA -0.725 61.493 62.300 -0.137 0.000 0.868 18 V CB 1.073 32.901 31.823 0.008 0.000 0.982 18 V HN 0.684 nan 8.190 nan 0.000 0.443 19 H N 3.275 122.387 119.070 0.070 0.000 2.489 19 H HA 0.588 5.157 4.556 0.022 0.000 0.343 19 H C -0.882 174.383 175.328 -0.105 0.000 1.086 19 H CA -0.498 55.493 56.048 -0.095 0.000 1.198 19 H CB 2.261 31.874 29.762 -0.249 0.000 1.490 19 H HN 0.384 nan 8.280 nan 0.000 0.504 20 V N 4.752 124.635 119.914 -0.051 0.000 2.459 20 V HA 0.269 4.404 4.120 0.025 0.000 0.295 20 V C -0.191 175.801 176.094 -0.170 0.000 1.029 20 V CA -0.607 61.702 62.300 0.016 0.000 0.874 20 V CB 0.946 32.832 31.823 0.105 0.000 0.985 20 V HN 0.477 nan 8.190 nan 0.000 0.438 21 F N 2.215 122.205 119.950 0.067 0.000 2.408 21 F HA 0.454 4.992 4.527 0.018 0.000 0.325 21 F C 1.556 177.372 175.800 0.026 0.000 1.082 21 F CA -0.662 57.361 58.000 0.039 0.000 1.032 21 F CB 1.227 40.246 39.000 0.032 0.000 1.259 21 F HN 0.380 nan 8.300 nan 0.000 0.503 22 K N 0.164 120.686 120.400 0.203 0.000 2.160 22 K HA -0.185 4.150 4.320 0.025 0.000 0.206 22 K C 0.941 177.602 176.600 0.102 0.000 1.047 22 K CA 1.785 58.139 56.287 0.112 0.000 0.930 22 K CB -0.256 32.297 32.500 0.089 0.000 0.720 22 K HN 0.626 nan 8.250 nan 0.000 0.450 23 D N -1.178 119.297 120.400 0.126 0.000 2.328 23 D HA 0.035 4.689 4.640 0.025 0.000 0.221 23 D C 1.029 177.377 176.300 0.079 0.000 1.072 23 D CA 0.693 54.739 54.000 0.077 0.000 0.850 23 D CB 0.343 41.169 40.800 0.044 0.000 0.922 23 D HN 0.275 nan 8.370 nan 0.000 0.516 24 G N 0.139 109.009 108.800 0.116 0.000 2.195 24 G HA2 -0.304 3.671 3.960 0.025 0.000 0.246 24 G HA3 -0.304 3.671 3.960 0.025 0.000 0.246 24 G C 0.292 175.268 174.900 0.126 0.000 0.984 24 G CA 0.109 45.270 45.100 0.102 0.000 0.633 24 G HN 0.466 nan 8.290 nan 0.000 0.525 25 K N -0.074 120.416 120.400 0.150 0.000 2.276 25 K HA 0.611 4.946 4.320 0.025 0.000 0.259 25 K C 0.259 177.041 176.600 0.303 0.000 1.001 25 K CA 0.225 56.599 56.287 0.144 0.000 0.927 25 K CB 0.747 33.251 32.500 0.007 0.000 0.969 25 K HN 0.316 nan 8.250 nan 0.000 0.490 26 M N 0.527 120.273 119.600 0.244 0.000 2.433 26 M HA 0.458 4.953 4.480 0.025 0.000 0.290 26 M C -1.156 175.297 176.300 0.256 0.000 1.173 26 M CA -0.376 55.097 55.300 0.287 0.000 0.905 26 M CB 2.316 35.016 32.600 0.166 0.000 1.692 26 M HN 0.789 nan 8.290 nan 0.000 0.462 27 G N 2.949 111.945 108.800 0.326 0.000 2.725 27 G HA2 0.779 4.754 3.960 0.025 0.000 0.288 27 G HA3 0.779 4.754 3.960 0.025 0.000 0.288 27 G C -2.247 172.775 174.900 0.204 0.000 1.399 27 G CA -0.711 44.540 45.100 0.251 0.000 0.859 27 G HN 0.739 nan 8.290 nan 0.000 0.479 28 M N 0.451 120.143 119.600 0.153 0.000 2.433 28 M HA 0.560 5.054 4.480 0.025 0.000 0.290 28 M C -1.599 174.768 176.300 0.111 0.000 1.173 28 M CA -0.663 54.692 55.300 0.092 0.000 0.905 28 M CB 2.540 35.169 32.600 0.048 0.000 1.692 28 M HN 0.729 nan 8.290 nan 0.000 0.462 29 E N 2.183 122.439 120.200 0.093 0.000 2.293 29 E HA 0.450 4.815 4.350 0.025 0.000 0.270 29 E C -1.366 175.272 176.600 0.063 0.000 0.879 29 E CA -1.096 55.366 56.400 0.103 0.000 0.756 29 E CB 1.386 31.178 29.700 0.153 0.000 1.208 29 E HN 0.705 nan 8.360 nan 0.000 0.428 30 N N 1.774 120.517 118.700 0.073 0.000 2.285 30 N HA -0.078 4.677 4.740 0.025 0.000 0.262 30 N C 0.689 176.196 175.510 -0.004 0.000 1.299 30 N CA -0.267 52.812 53.050 0.048 0.000 0.930 30 N CB 0.449 38.995 38.487 0.099 0.000 1.157 30 N HN 0.742 nan 8.380 nan 0.000 0.532 31 K N -1.308 119.012 120.400 -0.134 0.000 2.504 31 K HA -0.011 4.324 4.320 0.025 0.000 0.195 31 K C 0.174 176.554 176.600 -0.367 0.000 1.036 31 K CA 0.866 56.986 56.287 -0.278 0.000 0.984 31 K CB -0.397 31.867 32.500 -0.394 0.000 0.788 31 K HN 0.422 nan 8.250 nan 0.000 0.488 32 F N 0.835 120.801 119.950 0.027 0.000 2.727 32 F HA 0.321 4.862 4.527 0.024 0.000 0.302 32 F C 1.388 177.207 175.800 0.032 0.000 1.097 32 F CA 0.148 58.163 58.000 0.026 0.000 1.330 32 F CB 0.760 39.773 39.000 0.021 0.000 1.084 32 F HN 0.294 nan 8.300 nan 0.000 0.578 33 G N 0.922 109.823 108.800 0.168 0.000 2.143 33 G HA2 -0.330 3.645 3.960 0.025 0.000 0.249 33 G HA3 -0.330 3.645 3.960 0.025 0.000 0.249 33 G C 0.382 175.360 174.900 0.130 0.000 0.981 33 G CA -0.003 45.176 45.100 0.132 0.000 0.665 33 G HN 0.373 nan 8.290 nan 0.000 0.528 34 K N 1.088 121.578 120.400 0.150 0.000 2.276 34 K HA 0.523 4.858 4.320 0.025 0.000 0.283 34 K C 0.913 177.573 176.600 0.100 0.000 1.044 34 K CA 0.129 56.485 56.287 0.116 0.000 0.944 34 K CB 0.625 33.198 32.500 0.121 0.000 1.012 34 K HN 0.158 nan 8.250 nan 0.000 0.472 35 S N 3.998 119.748 115.700 0.083 0.000 2.560 35 S HA 0.165 4.650 4.470 0.025 0.000 0.284 35 S C -0.210 174.431 174.600 0.069 0.000 1.327 35 S CA -0.060 58.188 58.200 0.079 0.000 1.055 35 S CB 0.220 63.460 63.200 0.066 0.000 0.868 35 S HN 0.557 nan 8.310 nan 0.000 0.506 36 M N 3.667 123.307 119.600 0.068 0.000 2.530 36 M HA 0.342 4.837 4.480 0.025 0.000 0.307 36 M C -0.330 175.998 176.300 0.048 0.000 1.161 36 M CA -0.546 54.786 55.300 0.054 0.000 0.903 36 M CB 1.983 34.613 32.600 0.050 0.000 1.711 36 M HN 0.658 nan 8.290 nan 0.000 0.451 37 N N 1.768 120.490 118.700 0.037 0.000 2.518 37 N HA 0.277 5.032 4.740 0.025 0.000 0.266 37 N C -0.913 174.614 175.510 0.029 0.000 1.196 37 N CA 0.023 53.092 53.050 0.032 0.000 0.947 37 N CB 0.724 39.225 38.487 0.024 0.000 1.098 37 N HN 0.488 nan 8.380 nan 0.000 0.450 38 M N 2.976 122.594 119.600 0.029 0.000 2.146 38 M HA 0.190 4.684 4.480 0.025 0.000 0.352 38 M C -2.042 174.265 176.300 0.012 0.000 1.343 38 M CA -1.550 53.763 55.300 0.021 0.000 1.115 38 M CB 0.625 33.242 32.600 0.028 0.000 1.657 38 M HN 0.268 nan 8.290 nan 0.000 0.471 39 P HA 0.115 nan 4.420 nan 0.000 0.279 39 P C -0.838 176.459 177.300 -0.006 0.000 1.318 39 P CA -0.086 63.013 63.100 -0.001 0.000 0.819 39 P CB 0.192 31.890 31.700 -0.005 0.000 0.927 40 E N 2.416 122.615 120.200 -0.003 0.000 2.373 40 E HA 0.326 4.691 4.350 0.025 0.000 0.267 40 E C 1.099 177.688 176.600 -0.019 0.000 1.032 40 E CA 0.188 56.584 56.400 -0.005 0.000 0.889 40 E CB -0.114 29.587 29.700 0.001 0.000 0.984 40 E HN 0.702 nan 8.360 nan 0.000 0.425 41 G N 3.848 112.629 108.800 -0.032 0.000 2.168 41 G HA2 -0.344 3.631 3.960 0.025 0.000 0.257 41 G HA3 -0.344 3.631 3.960 0.025 0.000 0.257 41 G C 0.079 174.951 174.900 -0.046 0.000 0.997 41 G CA 0.802 45.870 45.100 -0.053 0.000 0.708 41 G HN 0.510 nan 8.290 nan 0.000 0.520 42 K N 0.472 120.850 120.400 -0.036 0.000 2.235 42 K HA 0.592 4.927 4.320 0.025 0.000 0.266 42 K C 0.454 177.034 176.600 -0.034 0.000 0.980 42 K CA -0.833 55.436 56.287 -0.031 0.000 0.849 42 K CB 1.431 33.918 32.500 -0.022 0.000 1.098 42 K HN 0.004 nan 8.250 nan 0.000 0.445 43 V N 6.079 125.974 119.914 -0.032 0.000 2.572 43 V HA 0.151 4.286 4.120 0.025 0.000 0.291 43 V C 0.246 176.325 176.094 -0.025 0.000 1.039 43 V CA 0.280 62.563 62.300 -0.029 0.000 1.055 43 V CB 0.665 32.474 31.823 -0.024 0.000 0.969 43 V HN 0.820 nan 8.190 nan 0.000 0.482 44 M N 4.326 123.908 119.600 -0.029 0.000 2.395 44 M HA 0.471 4.966 4.480 0.025 0.000 0.307 44 M C -0.477 175.812 176.300 -0.019 0.000 1.091 44 M CA -0.368 54.916 55.300 -0.027 0.000 0.919 44 M CB 2.526 35.101 32.600 -0.042 0.000 1.662 44 M HN 0.659 nan 8.290 nan 0.000 0.440 45 E N 1.974 122.169 120.200 -0.008 0.000 2.191 45 E HA 0.398 4.762 4.350 0.025 0.000 0.278 45 E C -0.534 176.072 176.600 0.010 0.000 0.972 45 E CA -0.443 55.958 56.400 0.002 0.000 0.804 45 E CB 1.489 31.189 29.700 0.001 0.000 1.110 45 E HN 0.706 nan 8.360 nan 0.000 0.394 46 T N 1.262 115.832 114.554 0.026 0.000 2.847 46 T HA 0.272 4.636 4.350 0.025 0.000 0.279 46 T C 1.139 175.850 174.700 0.018 0.000 0.984 46 T CA -0.583 61.539 62.100 0.036 0.000 0.988 46 T CB 1.218 70.129 68.868 0.072 0.000 1.040 46 T HN 0.543 nan 8.240 nan 0.000 0.528 47 R N 0.493 121.000 120.500 0.011 0.000 2.152 47 R HA -0.074 4.281 4.340 0.025 0.000 0.232 47 R C 1.253 177.554 176.300 0.002 0.000 1.117 47 R CA 1.627 57.727 56.100 0.001 0.000 0.981 47 R CB -0.269 30.027 30.300 -0.007 0.000 0.870 47 R HN 0.838 nan 8.270 nan 0.000 0.451 48 D N -1.485 118.919 120.400 0.007 0.000 2.342 48 D HA 0.060 4.715 4.640 0.025 0.000 0.221 48 D C 1.025 177.330 176.300 0.010 0.000 1.101 48 D CA 0.644 54.647 54.000 0.005 0.000 0.837 48 D CB 0.488 41.289 40.800 0.002 0.000 0.938 48 D HN 0.234 nan 8.370 nan 0.000 0.508 49 G N -0.350 108.458 108.800 0.013 0.000 2.217 49 G HA2 -0.269 3.706 3.960 0.025 0.000 0.246 49 G HA3 -0.269 3.706 3.960 0.025 0.000 0.246 49 G C 0.518 175.429 174.900 0.019 0.000 0.990 49 G CA 0.229 45.336 45.100 0.013 0.000 0.627 49 G HN 0.464 nan 8.290 nan 0.000 0.522 50 T N 1.862 116.434 114.554 0.030 0.000 2.932 50 T HA 0.445 4.810 4.350 0.025 0.000 0.312 50 T C 0.411 175.133 174.700 0.036 0.000 1.071 50 T CA 0.505 62.630 62.100 0.042 0.000 1.128 50 T CB 1.037 69.947 68.868 0.070 0.000 0.984 50 T HN 0.416 nan 8.240 nan 0.000 0.549 51 K N 2.174 122.592 120.400 0.029 0.000 2.259 51 K HA 0.696 5.030 4.320 0.025 0.000 0.252 51 K C -0.205 176.400 176.600 0.008 0.000 0.936 51 K CA -0.777 55.518 56.287 0.013 0.000 0.810 51 K CB 1.729 34.233 32.500 0.007 0.000 1.143 51 K HN 0.622 nan 8.250 nan 0.000 0.427 52 I N -0.923 119.631 120.570 -0.025 0.000 2.934 52 I HA 0.630 4.815 4.170 0.025 0.000 0.306 52 I C -1.027 175.063 176.117 -0.045 0.000 1.110 52 I CA -1.221 60.045 61.300 -0.058 0.000 1.019 52 I CB 1.791 39.666 38.000 -0.209 0.000 1.227 52 I HN 0.481 nan 8.210 nan 0.000 0.434 53 I N 3.360 123.926 120.570 -0.008 0.000 2.582 53 I HA 0.422 4.607 4.170 0.025 0.000 0.292 53 I C -0.734 175.417 176.117 0.057 0.000 1.066 53 I CA -0.643 60.655 61.300 -0.003 0.000 1.053 53 I CB 2.343 40.324 38.000 -0.032 0.000 1.241 53 I HN 0.498 nan 8.210 nan 0.000 0.421 54 M N 5.635 125.247 119.600 0.020 0.000 2.180 54 M HA 0.475 4.969 4.480 0.025 0.000 0.350 54 M C -0.680 175.664 176.300 0.074 0.000 1.125 54 M CA -0.315 55.020 55.300 0.059 0.000 1.031 54 M CB 1.522 34.123 32.600 0.002 0.000 1.623 54 M HN 0.369 nan 8.290 nan 0.000 0.451 55 K N 1.064 121.563 120.400 0.164 0.000 2.550 55 K HA 0.494 4.828 4.320 0.025 0.000 0.252 55 K C 0.142 176.846 176.600 0.173 0.000 0.943 55 K CA -0.018 56.330 56.287 0.101 0.000 0.806 55 K CB 1.871 34.343 32.500 -0.046 0.000 1.289 55 K HN 0.823 nan 8.250 nan 0.000 0.435 56 G N 3.445 112.303 108.800 0.097 0.000 2.273 56 G HA2 -0.332 3.643 3.960 0.025 0.000 0.280 56 G HA3 -0.332 3.643 3.960 0.025 0.000 0.280 56 G C 0.192 175.145 174.900 0.088 0.000 1.047 56 G CA 0.873 46.028 45.100 0.092 0.000 0.869 56 G HN 0.976 nan 8.290 nan 0.000 0.502 57 N N -1.431 117.315 118.700 0.077 0.000 2.708 57 N HA -0.171 4.583 4.740 0.025 0.000 0.251 57 N C 0.071 175.615 175.510 0.058 0.000 1.123 57 N CA 2.019 55.107 53.050 0.064 0.000 0.739 57 N CB -0.352 38.167 38.487 0.053 0.000 1.113 57 N HN 0.809 nan 8.380 nan 0.000 0.561 58 E N -0.119 120.127 120.200 0.077 0.000 2.312 58 E HA 0.408 4.772 4.350 0.025 0.000 0.267 58 E C 0.035 176.639 176.600 0.006 0.000 0.894 58 E CA -0.767 55.631 56.400 -0.003 0.000 0.773 58 E CB 1.440 31.085 29.700 -0.093 0.000 1.241 58 E HN 0.077 nan 8.360 nan 0.000 0.432 59 I N 2.118 122.619 120.570 -0.116 0.000 2.336 59 I HA 0.347 4.532 4.170 0.025 0.000 0.292 59 I C -0.203 175.787 176.117 -0.210 0.000 0.991 59 I CA -0.515 60.724 61.300 -0.102 0.000 1.227 59 I CB -0.077 37.814 38.000 -0.183 0.000 1.366 59 I HN 0.365 nan 8.210 nan 0.000 0.466 60 F N 5.375 125.282 119.950 -0.071 0.000 2.443 60 F HA 0.572 5.106 4.527 0.011 0.000 0.335 60 F C 0.622 176.393 175.800 -0.050 0.000 1.104 60 F CA -0.685 57.290 58.000 -0.041 0.000 1.013 60 F CB 1.660 40.640 39.000 -0.034 0.000 1.136 60 F HN 0.369 nan 8.300 nan 0.000 0.470 61 R N 3.045 123.620 120.500 0.125 0.000 2.740 61 R HA 0.567 4.922 4.340 0.025 0.000 0.282 61 R C -1.012 175.335 176.300 0.078 0.000 0.969 61 R CA -0.920 55.229 56.100 0.081 0.000 0.918 61 R CB 1.438 31.785 30.300 0.078 0.000 1.175 61 R HN 0.729 nan 8.270 nan 0.000 0.464 62 L N 2.708 123.965 121.223 0.057 0.000 2.559 62 L HA -0.076 4.279 4.340 0.025 0.000 0.282 62 L C 0.235 177.131 176.870 0.044 0.000 1.232 62 L CA 0.494 55.361 54.840 0.045 0.000 0.885 62 L CB 0.220 42.298 42.059 0.031 0.000 1.131 62 L HN 0.600 nan 8.230 nan 0.000 0.498 63 D N 3.289 123.713 120.400 0.041 0.000 2.346 63 D HA -0.059 4.596 4.640 0.025 0.000 0.260 63 D C 0.976 177.291 176.300 0.026 0.000 1.252 63 D CA 0.232 54.253 54.000 0.035 0.000 0.895 63 D CB 0.918 41.739 40.800 0.035 0.000 1.097 63 D HN 0.549 nan 8.370 nan 0.000 0.489 64 E N 3.072 123.286 120.200 0.024 0.000 2.267 64 E HA -0.212 4.153 4.350 0.025 0.000 0.197 64 E C 1.629 178.237 176.600 0.014 0.000 0.998 64 E CA 0.981 57.392 56.400 0.018 0.000 0.830 64 E CB 0.127 29.837 29.700 0.016 0.000 0.751 64 E HN 0.579 nan 8.360 nan 0.000 0.491 65 A N 0.443 123.272 122.820 0.015 0.000 2.019 65 A HA -0.048 4.287 4.320 0.025 0.000 0.219 65 A C 1.119 178.710 177.584 0.011 0.000 1.164 65 A CA 0.786 52.831 52.037 0.012 0.000 0.644 65 A CB -0.219 18.789 19.000 0.013 0.000 0.805 65 A HN 0.208 nan 8.150 nan 0.000 0.449 66 L N 0.000 121.230 121.223 0.012 0.000 2.949 66 L HA 0.000 4.355 4.340 0.025 0.000 0.249 66 L CA 0.000 54.846 54.840 0.010 0.000 0.813 66 L CB 0.000 42.066 42.059 0.011 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502