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 2obk_1_H DATA FIRST_RESID 5 DATA SEQUENCE KPEVIITYCT QCQWLLRAAW LAQELLSTFS DDLGKVSLEP ATGGAFRITC DATA SEQUENCE DGVQIWERKA DGGFPEAKVL KQRVRDQIDP ERD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.586 176.600 -0.024 0.000 0.988 5 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 5 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 6 P HA 0.068 nan 4.420 nan 0.000 0.269 6 P C -1.091 176.188 177.300 -0.036 0.000 1.215 6 P CA 0.155 63.228 63.100 -0.044 0.000 0.780 6 P CB 0.791 32.448 31.700 -0.072 0.000 0.898 7 E N -0.048 120.134 120.200 -0.030 0.000 2.312 7 E HA 0.515 4.865 4.350 -0.001 0.000 0.267 7 E C -1.065 175.522 176.600 -0.021 0.000 0.894 7 E CA -1.140 55.248 56.400 -0.019 0.000 0.773 7 E CB 2.308 32.002 29.700 -0.010 0.000 1.241 7 E HN 0.123 nan 8.360 nan 0.000 0.432 8 V N 2.820 122.725 119.914 -0.014 0.000 2.680 8 V HA 0.445 4.565 4.120 -0.001 0.000 0.309 8 V C -0.674 175.414 176.094 -0.010 0.000 1.052 8 V CA -0.852 61.439 62.300 -0.016 0.000 0.908 8 V CB 1.703 33.517 31.823 -0.015 0.000 1.001 8 V HN 0.525 nan 8.190 nan 0.000 0.431 9 I N 5.058 125.620 120.570 -0.013 0.000 2.418 9 I HA 0.494 4.664 4.170 -0.001 0.000 0.287 9 I C -0.459 175.643 176.117 -0.025 0.000 1.008 9 I CA -0.411 60.885 61.300 -0.006 0.000 1.104 9 I CB 1.814 39.814 38.000 0.001 0.000 1.264 9 I HN 0.474 nan 8.210 nan 0.000 0.438 10 I N 5.687 126.244 120.570 -0.020 0.000 2.371 10 I HA 0.190 4.359 4.170 -0.001 0.000 0.282 10 I C 0.118 176.248 176.117 0.021 0.000 1.031 10 I CA -0.182 61.072 61.300 -0.076 0.000 1.180 10 I CB 1.256 39.196 38.000 -0.100 0.000 1.336 10 I HN 0.494 nan 8.210 nan 0.000 0.467 11 T N 5.936 120.480 114.554 -0.017 0.000 2.817 11 T HA 0.417 4.766 4.350 -0.001 0.000 0.293 11 T C -0.636 174.180 174.700 0.194 0.000 0.964 11 T CA -0.188 61.959 62.100 0.079 0.000 1.085 11 T CB 0.429 69.320 68.868 0.039 0.000 0.921 11 T HN 0.462 nan 8.240 nan 0.000 0.502 12 Y N -0.335 120.083 120.300 0.197 0.000 2.504 12 Y HA 0.588 5.137 4.550 -0.002 0.000 0.344 12 Y C -0.211 175.920 175.900 0.386 0.000 1.023 12 Y CA -1.827 56.562 58.100 0.480 0.000 1.020 12 Y CB 0.433 39.245 38.460 0.588 0.000 1.282 12 Y HN 0.720 nan 8.280 nan 0.000 0.454 13 C N 5.121 124.705 119.300 0.473 0.000 2.619 13 C HA 0.223 4.683 4.460 -0.001 0.000 0.389 13 C C 1.726 176.698 174.990 -0.030 0.000 1.314 13 C CA 0.767 59.828 59.018 0.071 0.000 1.678 13 C CB -1.135 26.573 27.740 -0.054 0.000 2.398 13 C HN 1.104 nan 8.230 nan 0.000 0.582 14 T N 2.461 116.916 114.554 -0.165 0.000 2.708 14 T HA -0.190 4.159 4.350 -0.001 0.000 0.266 14 T C 1.638 176.305 174.700 -0.055 0.000 1.037 14 T CA 1.416 63.490 62.100 -0.043 0.000 1.146 14 T CB -0.317 68.496 68.868 -0.092 0.000 0.865 14 T HN 0.798 nan 8.240 nan 0.000 0.435 15 Q N 0.334 120.059 119.800 -0.124 0.000 2.181 15 Q HA -0.072 4.268 4.340 -0.001 0.000 0.205 15 Q C 2.584 178.446 176.000 -0.229 0.000 0.980 15 Q CA 1.261 56.982 55.803 -0.137 0.000 0.862 15 Q CB -0.876 27.787 28.738 -0.125 0.000 0.905 15 Q HN 0.685 nan 8.270 nan 0.000 0.429 16 C N 0.414 119.451 119.300 -0.437 0.000 2.449 16 C HA -0.025 4.435 4.460 -0.001 0.000 0.283 16 C C 0.876 175.490 174.990 -0.626 0.000 1.453 16 C CA -0.114 58.423 59.018 -0.801 0.000 1.779 16 C CB -0.427 26.139 27.740 -1.958 0.000 1.779 16 C HN 0.503 nan 8.230 nan 0.000 0.546 17 Q N -1.905 117.729 119.800 -0.277 0.000 2.504 17 Q HA -0.168 4.171 4.340 -0.001 0.000 0.274 17 Q C -0.216 175.867 176.000 0.138 0.000 1.103 17 Q CA 0.769 56.553 55.803 -0.032 0.000 0.962 17 Q CB -1.993 26.734 28.738 -0.018 0.000 1.322 17 Q HN 0.870 nan 8.270 nan 0.000 0.500 18 W N 0.267 121.663 121.300 0.160 0.000 3.447 18 W HA 0.206 4.868 4.660 0.003 0.000 0.348 18 W C 1.599 178.093 176.519 -0.043 0.000 1.220 18 W CA -0.376 57.015 57.345 0.076 0.000 1.809 18 W CB -0.751 28.814 29.460 0.175 0.000 1.040 18 W HN 0.294 nan 8.180 nan 0.000 0.735 19 L N 0.970 122.230 121.223 0.061 0.000 1.994 19 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 19 L C 2.065 178.828 176.870 -0.178 0.000 1.071 19 L CA 1.927 56.559 54.840 -0.346 0.000 0.745 19 L CB -0.820 41.203 42.059 -0.061 0.000 0.892 19 L HN -0.146 nan 8.230 nan 0.000 0.431 20 L N -0.481 120.725 121.223 -0.029 0.000 2.191 20 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 20 L C 2.724 179.636 176.870 0.069 0.000 1.103 20 L CA 1.468 56.315 54.840 0.011 0.000 0.769 20 L CB -1.151 40.909 42.059 0.002 0.000 0.908 20 L HN 0.406 nan 8.230 nan 0.000 0.438 21 R N -0.456 120.071 120.500 0.045 0.000 2.061 21 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 21 R C 2.372 178.803 176.300 0.219 0.000 1.140 21 R CA 1.433 57.586 56.100 0.088 0.000 0.940 21 R CB -0.332 29.831 30.300 -0.228 0.000 0.839 21 R HN 0.311 nan 8.270 nan 0.000 0.429 22 A N 1.020 123.953 122.820 0.188 0.000 1.902 22 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 22 A C 2.323 179.897 177.584 -0.017 0.000 1.181 22 A CA 1.800 53.906 52.037 0.116 0.000 0.623 22 A CB -0.709 18.271 19.000 -0.033 0.000 0.818 22 A HN 0.448 nan 8.150 nan 0.000 0.443 23 A N -1.255 121.540 122.820 -0.042 0.000 1.877 23 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 23 A C 1.977 179.579 177.584 0.031 0.000 1.186 23 A CA 1.699 53.726 52.037 -0.017 0.000 0.620 23 A CB -0.972 18.023 19.000 -0.009 0.000 0.822 23 A HN 0.934 nan 8.150 nan 0.000 0.443 24 W N 0.822 122.089 121.300 -0.056 0.000 2.333 24 W HA -0.186 4.473 4.660 -0.001 0.000 0.316 24 W C 1.688 178.182 176.519 -0.042 0.000 1.215 24 W CA 1.918 59.232 57.345 -0.052 0.000 1.278 24 W CB -0.726 28.694 29.460 -0.067 0.000 1.154 24 W HN 0.231 nan 8.180 nan 0.000 0.486 25 L N 0.740 121.599 121.223 -0.607 0.000 2.131 25 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 25 L C 2.760 179.379 176.870 -0.419 0.000 1.092 25 L CA 1.301 55.670 54.840 -0.786 0.000 0.759 25 L CB -1.381 40.384 42.059 -0.490 0.000 0.903 25 L HN 0.148 nan 8.230 nan 0.000 0.435 26 A N -0.007 122.674 122.820 -0.231 0.000 1.865 26 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 26 A C 2.215 179.718 177.584 -0.134 0.000 1.191 26 A CA 1.833 53.789 52.037 -0.134 0.000 0.623 26 A CB -0.568 18.389 19.000 -0.071 0.000 0.826 26 A HN 0.498 nan 8.150 nan 0.000 0.444 27 Q N -0.774 118.947 119.800 -0.133 0.000 2.084 27 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 27 Q C 1.994 177.905 176.000 -0.147 0.000 0.978 27 Q CA 1.312 57.057 55.803 -0.097 0.000 0.844 27 Q CB -0.267 28.450 28.738 -0.034 0.000 0.898 27 Q HN 0.617 nan 8.270 nan 0.000 0.426 28 E N 0.907 120.946 120.200 -0.269 0.000 2.058 28 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 28 E C 2.121 178.572 176.600 -0.247 0.000 0.997 28 E CA 1.000 57.228 56.400 -0.286 0.000 0.801 28 E CB -0.169 29.237 29.700 -0.489 0.000 0.746 28 E HN 0.401 nan 8.360 nan 0.000 0.450 29 L N 0.253 121.354 121.223 -0.204 0.000 2.027 29 L HA -0.145 4.195 4.340 -0.001 0.000 0.206 29 L C 2.677 179.519 176.870 -0.047 0.000 1.074 29 L CA 0.712 55.501 54.840 -0.085 0.000 0.745 29 L CB -0.392 41.676 42.059 0.014 0.000 0.898 29 L HN 0.106 nan 8.230 nan 0.000 0.433 30 L N -1.010 120.185 121.223 -0.046 0.000 2.083 30 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 30 L C 2.819 179.658 176.870 -0.051 0.000 1.083 30 L CA 1.247 56.076 54.840 -0.017 0.000 0.752 30 L CB -0.396 41.652 42.059 -0.018 0.000 0.899 30 L HN 0.239 nan 8.230 nan 0.000 0.433 31 S N -1.156 114.487 115.700 -0.094 0.000 2.402 31 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 31 S C 1.859 176.364 174.600 -0.159 0.000 1.021 31 S CA 1.816 59.957 58.200 -0.099 0.000 0.974 31 S CB -0.079 63.067 63.200 -0.089 0.000 0.800 31 S HN 0.433 nan 8.310 nan 0.000 0.484 32 T N 0.407 114.784 114.554 -0.294 0.000 3.035 32 T HA 0.225 4.575 4.350 -0.001 0.000 0.259 32 T C 0.092 174.439 174.700 -0.589 0.000 1.078 32 T CA 0.514 62.305 62.100 -0.515 0.000 1.132 32 T CB -0.134 68.252 68.868 -0.804 0.000 0.900 32 T HN 0.399 nan 8.240 nan 0.000 0.480 33 F N 1.437 121.367 119.950 -0.033 0.000 2.881 33 F HA 0.326 4.853 4.527 -0.001 0.000 0.343 33 F C 1.766 177.552 175.800 -0.023 0.000 1.233 33 F CA -1.252 56.732 58.000 -0.027 0.000 1.262 33 F CB -0.408 38.573 39.000 -0.031 0.000 0.980 33 F HN 0.037 nan 8.300 nan 0.000 0.506 34 S N -1.479 114.272 115.700 0.084 0.000 2.462 34 S HA -0.194 4.275 4.470 -0.001 0.000 0.243 34 S C 1.116 175.751 174.600 0.059 0.000 1.003 34 S CA 1.771 60.003 58.200 0.054 0.000 0.970 34 S CB -0.118 63.091 63.200 0.016 0.000 0.762 34 S HN 0.295 nan 8.310 nan 0.000 0.510 35 D N 0.609 121.055 120.400 0.078 0.000 2.417 35 D HA 0.192 4.832 4.640 -0.001 0.000 0.207 35 D C 0.778 177.112 176.300 0.057 0.000 1.075 35 D CA 0.282 54.316 54.000 0.057 0.000 0.851 35 D CB 0.054 40.882 40.800 0.048 0.000 0.976 35 D HN 0.322 nan 8.370 nan 0.000 0.505 36 D N -0.143 120.310 120.400 0.088 0.000 2.338 36 D HA 0.114 4.753 4.640 -0.001 0.000 0.224 36 D C 0.831 177.130 176.300 -0.002 0.000 0.967 36 D CA 0.246 54.263 54.000 0.029 0.000 0.896 36 D CB 0.661 41.456 40.800 -0.007 0.000 1.028 36 D HN 0.130 nan 8.370 nan 0.000 0.493 37 L N 0.305 121.549 121.223 0.035 0.000 2.418 37 L HA 0.421 4.761 4.340 -0.001 0.000 0.265 37 L C 1.689 178.568 176.870 0.017 0.000 1.143 37 L CA -0.271 54.577 54.840 0.013 0.000 0.809 37 L CB 1.547 43.635 42.059 0.049 0.000 1.124 37 L HN 0.026 nan 8.230 nan 0.000 0.456 38 G N 1.215 110.017 108.800 0.003 0.000 2.709 38 G HA2 0.073 4.033 3.960 -0.001 0.000 0.208 38 G HA3 0.073 4.033 3.960 -0.001 0.000 0.208 38 G C 0.221 175.126 174.900 0.008 0.000 1.129 38 G CA 0.146 45.249 45.100 0.005 0.000 0.793 38 G HN 0.540 nan 8.290 nan 0.000 0.524 39 K N 0.027 120.431 120.400 0.007 0.000 2.578 39 K HA 0.386 4.706 4.320 -0.001 0.000 0.263 39 K C -1.973 174.631 176.600 0.008 0.000 0.973 39 K CA -0.503 55.789 56.287 0.008 0.000 0.909 39 K CB 2.005 34.509 32.500 0.007 0.000 1.326 39 K HN -0.113 nan 8.250 nan 0.000 0.440 40 V N 3.218 123.138 119.914 0.010 0.000 2.370 40 V HA 0.410 4.530 4.120 -0.001 0.000 0.279 40 V C -0.443 175.657 176.094 0.011 0.000 1.029 40 V CA -0.533 61.771 62.300 0.006 0.000 0.870 40 V CB 1.500 33.324 31.823 0.002 0.000 0.984 40 V HN 0.767 nan 8.190 nan 0.000 0.451 41 S N 5.740 121.448 115.700 0.014 0.000 2.451 41 S HA 0.662 5.132 4.470 -0.001 0.000 0.301 41 S C -0.639 173.989 174.600 0.047 0.000 1.116 41 S CA -0.490 57.728 58.200 0.029 0.000 1.093 41 S CB 1.513 64.728 63.200 0.026 0.000 1.017 41 S HN 0.470 nan 8.310 nan 0.000 0.482 42 L N 3.959 125.229 121.223 0.077 0.000 2.276 42 L HA 0.400 4.740 4.340 -0.001 0.000 0.286 42 L C -0.098 176.898 176.870 0.211 0.000 1.024 42 L CA -0.171 54.758 54.840 0.148 0.000 0.826 42 L CB 0.732 42.865 42.059 0.124 0.000 1.211 42 L HN 0.753 nan 8.230 nan 0.000 0.422 43 E N 5.320 125.648 120.200 0.212 0.000 2.176 43 E HA 0.599 4.949 4.350 -0.001 0.000 0.267 43 E C -2.725 173.851 176.600 -0.039 0.000 0.893 43 E CA -2.275 54.191 56.400 0.110 0.000 0.761 43 E CB 1.371 31.099 29.700 0.045 0.000 1.133 43 E HN 0.244 nan 8.360 nan 0.000 0.409 44 P HA 0.103 nan 4.420 nan 0.000 0.268 44 P C -1.010 176.100 177.300 -0.316 0.000 1.208 44 P CA 0.221 63.043 63.100 -0.463 0.000 0.777 44 P CB 0.944 32.521 31.700 -0.204 0.000 0.875 45 A N 1.194 123.802 122.820 -0.354 0.000 2.533 45 A HA 0.882 5.201 4.320 -0.001 0.000 0.293 45 A C -0.817 176.701 177.584 -0.111 0.000 1.228 45 A CA -0.284 51.663 52.037 -0.149 0.000 0.689 45 A CB 1.156 20.120 19.000 -0.060 0.000 1.303 45 A HN 0.517 nan 8.150 nan 0.000 0.444 46 T N -3.467 111.061 114.554 -0.043 0.000 2.841 46 T HA 0.649 4.999 4.350 -0.001 0.000 0.296 46 T C 0.497 175.198 174.700 0.003 0.000 1.166 46 T CA 0.092 62.170 62.100 -0.037 0.000 1.007 46 T CB 1.109 69.954 68.868 -0.037 0.000 1.253 46 T HN 2.597 nan 8.240 nan 0.000 0.511 47 G N 0.029 108.824 108.800 -0.009 0.000 2.324 47 G HA2 0.282 4.242 3.960 -0.001 0.000 0.292 47 G HA3 0.282 4.242 3.960 -0.001 0.000 0.292 47 G C 1.047 175.989 174.900 0.071 0.000 1.079 47 G CA 0.347 45.459 45.100 0.019 0.000 1.026 47 G HN 2.447 nan 8.290 nan 0.000 0.506 48 G N -1.478 107.351 108.800 0.048 0.000 2.393 48 G HA2 0.220 4.180 3.960 -0.001 0.000 0.299 48 G HA3 0.220 4.180 3.960 -0.001 0.000 0.299 48 G C 0.640 175.806 174.900 0.443 0.000 0.990 48 G CA 1.221 46.445 45.100 0.207 0.000 1.118 48 G HN 2.335 nan 8.290 nan 0.000 0.513 49 A N -0.264 122.802 122.820 0.411 0.000 2.312 49 A HA 0.854 5.174 4.320 -0.001 0.000 0.326 49 A C -0.668 177.297 177.584 0.634 0.000 1.172 49 A CA -0.641 51.637 52.037 0.401 0.000 0.821 49 A CB 1.265 20.396 19.000 0.218 0.000 1.166 49 A HN 1.306 nan 8.150 nan 0.000 0.493 50 F N 1.941 122.083 119.950 0.320 0.000 3.164 50 F HA 0.484 5.011 4.527 -0.001 0.000 0.375 50 F C -0.325 175.631 175.800 0.259 0.000 1.257 50 F CA -0.139 58.062 58.000 0.335 0.000 1.171 50 F CB 1.124 40.298 39.000 0.291 0.000 1.588 50 F HN 0.659 nan 8.300 nan 0.000 0.604 51 R N 5.820 126.312 120.500 -0.012 0.000 2.575 51 R HA 0.719 5.059 4.340 -0.001 0.000 0.293 51 R C -1.627 174.627 176.300 -0.077 0.000 0.983 51 R CA -0.599 55.507 56.100 0.010 0.000 0.887 51 R CB 1.500 31.824 30.300 0.040 0.000 1.184 51 R HN 0.615 nan 8.270 nan 0.000 0.445 52 I N 4.514 125.084 120.570 -0.001 0.000 2.390 52 I HA 0.245 4.414 4.170 -0.001 0.000 0.283 52 I C 0.034 176.166 176.117 0.023 0.000 1.016 52 I CA -0.540 60.747 61.300 -0.021 0.000 1.151 52 I CB 1.797 39.789 38.000 -0.014 0.000 1.293 52 I HN 0.669 nan 8.210 nan 0.000 0.458 53 T N 1.581 116.136 114.554 0.000 0.000 2.952 53 T HA 0.509 4.859 4.350 -0.001 0.000 0.286 53 T C -0.571 174.126 174.700 -0.006 0.000 1.024 53 T CA -0.802 61.300 62.100 0.004 0.000 1.029 53 T CB 2.065 70.933 68.868 0.000 0.000 1.094 53 T HN 0.586 nan 8.240 nan 0.000 0.515 54 C N 2.839 122.133 119.300 -0.010 0.000 2.547 54 C HA 0.513 4.973 4.460 -0.001 0.000 0.327 54 C C -0.301 174.675 174.990 -0.023 0.000 1.076 54 C CA -0.276 58.728 59.018 -0.023 0.000 1.390 54 C CB -1.543 26.175 27.740 -0.035 0.000 1.918 54 C HN 1.029 nan 8.230 nan 0.000 0.438 55 D N 3.933 124.321 120.400 -0.021 0.000 2.870 55 D HA -0.160 4.479 4.640 -0.001 0.000 0.228 55 D C 1.203 177.494 176.300 -0.014 0.000 1.147 55 D CA 2.220 56.209 54.000 -0.019 0.000 0.757 55 D CB -1.263 39.522 40.800 -0.025 0.000 1.091 55 D HN 1.662 nan 8.370 nan 0.000 0.429 56 G N -2.004 106.790 108.800 -0.011 0.000 2.383 56 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.229 56 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.229 56 G C 0.461 175.357 174.900 -0.007 0.000 1.089 56 G CA 0.139 45.235 45.100 -0.008 0.000 0.640 56 G HN 0.709 nan 8.290 nan 0.000 0.510 57 V N 2.583 122.492 119.914 -0.009 0.000 2.673 57 V HA 0.309 4.428 4.120 -0.001 0.000 0.303 57 V C 0.958 177.052 176.094 0.000 0.000 1.046 57 V CA 0.531 62.826 62.300 -0.007 0.000 1.126 57 V CB 1.481 33.297 31.823 -0.010 0.000 0.934 57 V HN 0.583 nan 8.190 nan 0.000 0.487 58 Q N 2.926 122.727 119.800 0.002 0.000 2.288 58 Q HA 0.365 4.705 4.340 -0.001 0.000 0.258 58 Q C 0.279 176.296 176.000 0.029 0.000 0.957 58 Q CA -0.218 55.591 55.803 0.011 0.000 0.919 58 Q CB 0.821 29.557 28.738 -0.004 0.000 1.185 58 Q HN 0.785 nan 8.270 nan 0.000 0.408 59 I N 3.183 123.795 120.570 0.069 0.000 4.181 59 I HA 0.255 4.424 4.170 -0.001 0.000 0.331 59 I C -0.070 176.203 176.117 0.261 0.000 1.312 59 I CA -0.202 61.171 61.300 0.122 0.000 1.146 59 I CB 0.602 38.666 38.000 0.106 0.000 1.074 59 I HN 0.541 nan 8.210 nan 0.000 0.402 60 W N 1.920 123.206 121.300 -0.022 0.000 3.645 60 W HA 0.331 4.990 4.660 -0.001 0.000 0.285 60 W C -2.067 174.445 176.519 -0.011 0.000 1.266 60 W CA -0.334 57.006 57.345 -0.008 0.000 1.212 60 W CB 1.748 31.214 29.460 0.009 0.000 1.306 60 W HN -0.243 nan 8.180 nan 0.000 0.552 61 E N 5.016 124.999 120.200 -0.360 0.000 2.291 61 E HA 0.224 4.574 4.350 -0.001 0.000 0.276 61 E C 0.654 177.087 176.600 -0.278 0.000 0.896 61 E CA -0.375 55.941 56.400 -0.140 0.000 0.774 61 E CB 2.277 31.904 29.700 -0.121 0.000 1.227 61 E HN 0.719 nan 8.360 nan 0.000 0.413 62 R N 2.924 123.432 120.500 0.014 0.000 2.143 62 R HA -0.234 4.105 4.340 -0.001 0.000 0.239 62 R C 1.495 177.689 176.300 -0.178 0.000 1.126 62 R CA 2.562 58.620 56.100 -0.069 0.000 0.927 62 R CB 0.046 30.330 30.300 -0.026 0.000 0.860 62 R HN 0.461 nan 8.270 nan 0.000 0.433 63 K N -0.359 119.977 120.400 -0.107 0.000 1.978 63 K HA -0.154 4.166 4.320 -0.001 0.000 0.214 63 K C 2.226 178.732 176.600 -0.158 0.000 1.049 63 K CA 1.657 57.883 56.287 -0.102 0.000 0.939 63 K CB -0.359 32.111 32.500 -0.049 0.000 0.721 63 K HN 0.259 nan 8.250 nan 0.000 0.441 64 A N 2.157 124.865 122.820 -0.187 0.000 1.865 64 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 64 A C 1.784 179.170 177.584 -0.329 0.000 1.191 64 A CA 2.051 53.957 52.037 -0.218 0.000 0.623 64 A CB -0.556 18.323 19.000 -0.201 0.000 0.826 64 A HN 0.267 nan 8.150 nan 0.000 0.444 65 D N -1.282 118.774 120.400 -0.574 0.000 2.347 65 D HA 0.190 4.830 4.640 -0.001 0.000 0.215 65 D C 1.040 177.003 176.300 -0.560 0.000 0.976 65 D CA 1.110 54.595 54.000 -0.858 0.000 0.884 65 D CB -0.026 39.536 40.800 -2.064 0.000 0.915 65 D HN 0.673 nan 8.370 nan 0.000 0.526 66 G N 0.473 109.065 108.800 -0.346 0.000 2.370 66 G HA2 0.047 4.007 3.960 -0.001 0.000 0.268 66 G HA3 0.047 4.007 3.960 -0.001 0.000 0.268 66 G C 0.642 175.499 174.900 -0.072 0.000 1.122 66 G CA 0.137 45.142 45.100 -0.159 0.000 0.963 66 G HN 0.721 nan 8.290 nan 0.000 0.500 67 G N -1.226 107.479 108.800 -0.158 0.000 2.358 67 G HA2 0.340 4.299 3.960 -0.001 0.000 0.198 67 G HA3 0.340 4.299 3.960 -0.001 0.000 0.198 67 G C -0.329 174.393 174.900 -0.298 0.000 1.220 67 G CA -0.096 44.783 45.100 -0.367 0.000 1.187 67 G HN 1.259 nan 8.290 nan 0.000 0.544 68 F N 2.914 122.977 119.950 0.188 0.000 2.492 68 F HA 0.679 5.205 4.527 -0.001 0.000 0.327 68 F C -1.473 174.191 175.800 -0.228 0.000 1.079 68 F CA -1.730 56.260 58.000 -0.017 0.000 0.967 68 F CB 1.859 40.668 39.000 -0.319 0.000 1.169 68 F HN 0.369 nan 8.300 nan 0.000 0.472 69 P HA 0.209 nan 4.420 nan 0.000 0.281 69 P C -1.137 175.975 177.300 -0.314 0.000 1.249 69 P CA -0.481 61.997 63.100 -1.036 0.000 0.810 69 P CB 1.174 31.910 31.700 -1.605 0.000 1.008 70 E N 0.456 120.546 120.200 -0.182 0.000 2.349 70 E HA 0.301 4.651 4.350 -0.001 0.000 0.265 70 E C 1.266 177.833 176.600 -0.055 0.000 1.064 70 E CA -0.632 55.770 56.400 0.003 0.000 0.886 70 E CB 0.739 30.460 29.700 0.035 0.000 1.036 70 E HN 0.416 nan 8.360 nan 0.000 0.413 71 A N 3.178 126.013 122.820 0.026 0.000 1.917 71 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 71 A C 2.013 179.559 177.584 -0.064 0.000 1.182 71 A CA 1.803 53.781 52.037 -0.098 0.000 0.633 71 A CB -0.350 18.655 19.000 0.007 0.000 0.819 71 A HN 0.659 nan 8.150 nan 0.000 0.448 72 K N -0.318 120.078 120.400 -0.007 0.000 1.991 72 K HA -0.137 4.183 4.320 -0.001 0.000 0.212 72 K C 1.925 178.531 176.600 0.009 0.000 1.049 72 K CA 1.949 58.238 56.287 0.004 0.000 0.932 72 K CB -0.411 32.103 32.500 0.024 0.000 0.717 72 K HN 0.258 nan 8.250 nan 0.000 0.441 73 V N 1.729 121.648 119.914 0.008 0.000 2.233 73 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 73 V C 2.412 178.520 176.094 0.024 0.000 1.050 73 V CA 1.817 64.138 62.300 0.035 0.000 1.010 73 V CB -0.570 31.290 31.823 0.061 0.000 0.637 73 V HN 0.372 nan 8.190 nan 0.000 0.444 74 L N 0.089 121.276 121.223 -0.060 0.000 2.042 74 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 74 L C 2.409 179.297 176.870 0.030 0.000 1.076 74 L CA 2.159 56.966 54.840 -0.055 0.000 0.749 74 L CB -0.745 41.204 42.059 -0.184 0.000 0.893 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 K N -0.906 119.511 120.400 0.027 0.000 2.074 75 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 75 K C 2.153 178.894 176.600 0.235 0.000 1.048 75 K CA 1.930 58.296 56.287 0.131 0.000 0.926 75 K CB -0.119 32.378 32.500 -0.005 0.000 0.713 75 K HN 0.524 nan 8.250 nan 0.000 0.444 76 Q N -0.443 119.434 119.800 0.128 0.000 2.016 76 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 76 Q C 2.187 178.237 176.000 0.083 0.000 0.978 76 Q CA 1.296 57.167 55.803 0.113 0.000 0.833 76 Q CB -0.102 28.683 28.738 0.077 0.000 0.895 76 Q HN 0.244 nan 8.270 nan 0.000 0.427 77 R N 0.112 120.658 120.500 0.076 0.000 2.117 77 R HA -0.151 4.189 4.340 -0.001 0.000 0.243 77 R C 2.261 178.568 176.300 0.012 0.000 1.143 77 R CA 1.511 57.645 56.100 0.057 0.000 0.968 77 R CB -0.442 29.915 30.300 0.094 0.000 0.863 77 R HN 0.130 nan 8.270 nan 0.000 0.444 78 V N 0.868 120.784 119.914 0.003 0.000 2.548 78 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 78 V C 2.469 178.402 176.094 -0.269 0.000 1.055 78 V CA 1.685 63.919 62.300 -0.110 0.000 1.065 78 V CB -0.614 31.156 31.823 -0.088 0.000 0.681 78 V HN 0.343 nan 8.190 nan 0.000 0.462 79 R N 0.531 120.908 120.500 -0.205 0.000 2.061 79 R HA -0.168 4.171 4.340 -0.001 0.000 0.230 79 R C 2.044 178.272 176.300 -0.120 0.000 1.140 79 R CA 2.112 58.079 56.100 -0.222 0.000 0.940 79 R CB -0.499 29.829 30.300 0.046 0.000 0.839 79 R HN 0.444 nan 8.270 nan 0.000 0.429 80 D N 0.392 120.764 120.400 -0.047 0.000 2.133 80 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 80 D C 1.937 178.208 176.300 -0.048 0.000 0.997 80 D CA 1.413 55.395 54.000 -0.030 0.000 0.840 80 D CB -0.253 40.545 40.800 -0.003 0.000 0.947 80 D HN 0.321 nan 8.370 nan 0.000 0.452 81 Q N 0.372 120.135 119.800 -0.061 0.000 2.030 81 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 81 Q C 2.137 178.090 176.000 -0.078 0.000 0.986 81 Q CA 1.335 57.101 55.803 -0.061 0.000 0.843 81 Q CB -0.089 28.611 28.738 -0.063 0.000 0.904 81 Q HN 0.340 nan 8.270 nan 0.000 0.420 82 I N -0.749 119.747 120.570 -0.123 0.000 2.315 82 I HA -0.035 4.135 4.170 -0.001 0.000 0.233 82 I C 0.557 176.615 176.117 -0.099 0.000 1.067 82 I CA 0.474 61.697 61.300 -0.127 0.000 1.376 82 I CB -0.083 37.796 38.000 -0.201 0.000 1.143 82 I HN 0.101 nan 8.210 nan 0.000 0.421 83 D N 1.252 121.584 120.400 -0.114 0.000 2.428 83 D HA 0.176 4.816 4.640 -0.001 0.000 0.221 83 D C -1.905 174.368 176.300 -0.045 0.000 1.123 83 D CA -2.225 51.735 54.000 -0.067 0.000 0.869 83 D CB 1.546 42.311 40.800 -0.059 0.000 1.032 83 D HN -0.083 nan 8.370 nan 0.000 0.506 84 P HA -0.056 nan 4.420 nan 0.000 0.213 84 P C 0.599 177.895 177.300 -0.006 0.000 1.170 84 P CA 0.795 63.885 63.100 -0.018 0.000 0.889 84 P CB 0.409 32.100 31.700 -0.016 0.000 0.782 85 E N -0.823 119.375 120.200 -0.004 0.000 2.526 85 E HA -0.034 4.316 4.350 -0.001 0.000 0.198 85 E C 0.752 177.357 176.600 0.009 0.000 1.091 85 E CA 0.099 56.500 56.400 0.002 0.000 0.880 85 E CB -0.769 28.932 29.700 0.001 0.000 0.873 85 E HN 0.140 nan 8.360 nan 0.000 0.527 86 R N 1.915 122.422 120.500 0.011 0.000 2.643 86 R HA 0.000 4.340 4.340 -0.001 0.000 0.270 86 R C 0.061 176.380 176.300 0.031 0.000 1.061 86 R CA -0.215 55.900 56.100 0.025 0.000 1.107 86 R CB 0.461 30.782 30.300 0.036 0.000 0.999 86 R HN 0.028 nan 8.270 nan 0.000 0.460 87 D N 0.000 120.420 120.400 0.034 0.000 6.856 87 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 87 D CA 0.000 54.019 54.000 0.031 0.000 0.868 87 D CB 0.000 40.814 40.800 0.024 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683