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 3m8a_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMDSNTMSSF QVDCFLWHIR KRFADNGLGD APFLDRLRRD QKSLKGRGNT DATA SEQUENCE LGLDIETATL VGKQIVEWIL KEE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.000 0 A C 0.000 177.565 177.584 -0.031 0.000 0.000 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.000 0 A CB 0.000 18.987 19.000 -0.022 0.000 0.000 1 M N 1.303 120.886 119.600 -0.028 0.000 2.324 1 M HA 0.383 4.864 4.480 0.000 0.000 0.288 1 M C -2.100 174.186 176.300 -0.023 0.000 1.097 1 M CA -0.398 54.884 55.300 -0.030 0.000 0.928 1 M CB 2.270 34.852 32.600 -0.030 0.000 1.648 1 M HN 0.818 nan 8.290 nan 0.000 0.460 2 D N 0.997 121.383 120.400 -0.022 0.000 2.629 2 D HA 0.285 4.925 4.640 0.000 0.000 0.250 2 D C 0.649 176.943 176.300 -0.011 0.000 1.126 2 D CA -0.020 53.971 54.000 -0.015 0.000 0.852 2 D CB 1.987 42.780 40.800 -0.012 0.000 1.335 2 D HN 0.725 nan 8.370 nan 0.000 0.518 3 S N 2.894 118.587 115.700 -0.011 0.000 2.423 3 S HA -0.142 4.328 4.470 0.000 0.000 0.231 3 S C 1.261 175.860 174.600 -0.003 0.000 1.014 3 S CA 0.899 59.094 58.200 -0.009 0.000 0.965 3 S CB -0.262 62.928 63.200 -0.017 0.000 0.785 3 S HN 0.573 nan 8.310 nan 0.000 0.495 4 N N 0.988 119.687 118.700 -0.001 0.000 2.216 4 N HA -0.032 4.708 4.740 0.000 0.000 0.183 4 N C 1.462 176.987 175.510 0.023 0.000 1.017 4 N CA 1.484 54.537 53.050 0.006 0.000 0.861 4 N CB -0.288 38.202 38.487 0.004 0.000 0.986 4 N HN 0.405 nan 8.380 nan 0.000 0.428 5 T N 1.076 115.643 114.554 0.020 0.000 2.788 5 T HA -0.081 4.269 4.350 0.000 0.000 0.268 5 T C 1.896 176.635 174.700 0.064 0.000 1.044 5 T CA 1.014 63.133 62.100 0.031 0.000 1.139 5 T CB -0.055 68.815 68.868 0.003 0.000 0.867 5 T HN 0.228 nan 8.240 nan 0.000 0.454 6 M N 1.419 121.049 119.600 0.050 0.000 2.123 6 M HA -0.061 4.419 4.480 0.000 0.000 0.263 6 M C 2.819 179.193 176.300 0.122 0.000 1.069 6 M CA 1.561 56.911 55.300 0.084 0.000 1.133 6 M CB -0.545 32.079 32.600 0.039 0.000 1.356 6 M HN 0.349 nan 8.290 nan 0.000 0.415 7 S N -0.223 115.515 115.700 0.064 0.000 2.399 7 S HA -0.085 4.386 4.470 0.000 0.000 0.231 7 S C 1.901 176.540 174.600 0.065 0.000 1.022 7 S CA 1.566 59.793 58.200 0.044 0.000 0.983 7 S CB -0.588 62.613 63.200 0.001 0.000 0.803 7 S HN 0.329 nan 8.310 nan 0.000 0.480 8 S N 1.181 116.931 115.700 0.084 0.000 2.383 8 S HA 0.069 4.540 4.470 0.000 0.000 0.227 8 S C 1.341 176.017 174.600 0.128 0.000 1.026 8 S CA 1.137 59.392 58.200 0.091 0.000 0.981 8 S CB -0.550 62.699 63.200 0.082 0.000 0.818 8 S HN 0.628 nan 8.310 nan 0.000 0.472 9 F N 2.304 122.264 119.950 0.016 0.000 2.206 9 F HA -0.061 4.467 4.527 0.000 0.000 0.298 9 F C 2.242 178.064 175.800 0.037 0.000 1.090 9 F CA 1.209 59.220 58.000 0.018 0.000 1.323 9 F CB -0.467 38.534 39.000 0.001 0.000 1.028 9 F HN 0.136 nan 8.300 nan 0.000 0.492 10 Q N -0.316 119.492 119.800 0.013 0.000 2.020 10 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 10 Q C 2.406 178.385 176.000 -0.036 0.000 0.982 10 Q CA 2.109 57.878 55.803 -0.056 0.000 0.838 10 Q CB -0.833 27.921 28.738 0.026 0.000 0.899 10 Q HN 0.387 nan 8.270 nan 0.000 0.423 11 V N 1.349 121.278 119.914 0.025 0.000 2.332 11 V HA -0.280 3.840 4.120 0.000 0.000 0.248 11 V C 1.357 177.497 176.094 0.078 0.000 1.055 11 V CA 2.182 64.533 62.300 0.085 0.000 1.038 11 V CB -0.352 31.521 31.823 0.083 0.000 0.651 11 V HN 0.403 nan 8.190 nan 0.000 0.450 12 D N -0.772 119.633 120.400 0.008 0.000 2.149 12 D HA -0.169 4.471 4.640 0.000 0.000 0.198 12 D C 2.180 178.469 176.300 -0.018 0.000 0.990 12 D CA 1.773 55.772 54.000 -0.002 0.000 0.839 12 D CB -0.507 40.286 40.800 -0.012 0.000 0.948 12 D HN 0.535 nan 8.370 nan 0.000 0.460 13 C N 0.190 119.389 119.300 -0.168 0.000 2.432 13 C HA -0.135 4.326 4.460 0.000 0.000 0.277 13 C C 2.491 177.565 174.990 0.141 0.000 1.249 13 C CA 0.059 58.995 59.018 -0.137 0.000 1.725 13 C CB -1.146 26.370 27.740 -0.374 0.000 2.028 13 C HN 0.266 nan 8.230 nan 0.000 0.477 14 F N 1.278 121.236 119.950 0.013 0.000 2.206 14 F HA 0.018 4.545 4.527 0.000 0.000 0.298 14 F C 2.020 177.913 175.800 0.156 0.000 1.090 14 F CA 1.335 59.392 58.000 0.095 0.000 1.323 14 F CB -0.502 38.527 39.000 0.048 0.000 1.028 14 F HN 0.108 nan 8.300 nan 0.000 0.492 15 L N -1.572 119.661 121.223 0.017 0.000 2.141 15 L HA -0.200 4.140 4.340 0.000 0.000 0.209 15 L C 2.227 179.053 176.870 -0.074 0.000 1.094 15 L CA 1.331 56.119 54.840 -0.086 0.000 0.763 15 L CB -0.924 41.136 42.059 0.003 0.000 0.908 15 L HN 0.361 nan 8.230 nan 0.000 0.437 16 W N 0.516 121.749 121.300 -0.112 0.000 2.388 16 W HA -0.238 4.422 4.660 0.000 0.000 0.294 16 W C 2.780 179.255 176.519 -0.073 0.000 1.212 16 W CA 1.898 59.188 57.345 -0.091 0.000 1.271 16 W CB -0.150 29.269 29.460 -0.068 0.000 1.126 16 W HN 0.225 nan 8.180 nan 0.000 0.535 17 H N -0.022 119.080 119.070 0.053 0.000 2.387 17 H HA -0.195 4.361 4.556 0.000 0.000 0.299 17 H C 1.990 177.145 175.328 -0.288 0.000 1.090 17 H CA 2.810 58.819 56.048 -0.065 0.000 1.332 17 H CB -0.346 29.432 29.762 0.027 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.516 18 I N 0.727 121.010 120.570 -0.478 0.000 2.179 18 I HA -0.206 3.964 4.170 0.000 0.000 0.242 18 I C 2.438 178.384 176.117 -0.285 0.000 1.088 18 I CA 1.312 62.359 61.300 -0.421 0.000 1.357 18 I CB -1.158 36.617 38.000 -0.374 0.000 1.051 18 I HN 0.307 nan 8.210 nan 0.000 0.409 19 R N 0.602 120.933 120.500 -0.283 0.000 2.096 19 R HA -0.209 4.131 4.340 0.000 0.000 0.235 19 R C 2.256 178.460 176.300 -0.161 0.000 1.127 19 R CA 1.359 57.387 56.100 -0.121 0.000 0.968 19 R CB -0.261 29.836 30.300 -0.338 0.000 0.861 19 R HN 0.151 nan 8.270 nan 0.000 0.440 20 K N 0.866 120.918 120.400 -0.579 0.000 2.026 20 K HA -0.079 4.241 4.320 0.000 0.000 0.208 20 K C 1.947 178.379 176.600 -0.279 0.000 1.048 20 K CA 1.473 57.417 56.287 -0.572 0.000 0.929 20 K CB -0.007 31.987 32.500 -0.845 0.000 0.713 20 K HN -0.038 nan 8.250 nan 0.000 0.439 21 R N -0.466 119.844 120.500 -0.315 0.000 2.096 21 R HA -0.132 4.208 4.340 0.000 0.000 0.235 21 R C 2.377 178.620 176.300 -0.096 0.000 1.127 21 R CA 1.485 57.458 56.100 -0.212 0.000 0.968 21 R CB -0.753 29.381 30.300 -0.276 0.000 0.861 21 R HN 0.347 nan 8.270 nan 0.000 0.440 22 F N 1.500 121.330 119.950 -0.200 0.000 2.102 22 F HA -0.158 4.369 4.527 0.000 0.000 0.298 22 F C 2.330 178.024 175.800 -0.176 0.000 1.105 22 F CA 1.506 59.394 58.000 -0.187 0.000 1.239 22 F CB -0.301 38.575 39.000 -0.207 0.000 0.991 22 F HN 0.002 nan 8.300 nan 0.000 0.474 23 A N 0.094 122.927 122.820 0.021 0.000 1.902 23 A HA -0.202 4.119 4.320 0.000 0.000 0.217 23 A C 1.882 179.393 177.584 -0.122 0.000 1.181 23 A CA 1.972 53.991 52.037 -0.031 0.000 0.623 23 A CB -1.072 17.999 19.000 0.119 0.000 0.818 23 A HN 0.463 nan 8.150 nan 0.000 0.443 24 D N 0.220 120.554 120.400 -0.109 0.000 2.218 24 D HA -0.100 4.540 4.640 0.000 0.000 0.204 24 D C 1.219 177.443 176.300 -0.126 0.000 0.976 24 D CA 0.810 54.752 54.000 -0.097 0.000 0.853 24 D CB -0.346 40.406 40.800 -0.080 0.000 0.939 24 D HN 0.438 nan 8.370 nan 0.000 0.481 25 N N -0.108 118.477 118.700 -0.192 0.000 2.398 25 N HA 0.036 4.776 4.740 0.000 0.000 0.188 25 N C 0.963 176.319 175.510 -0.257 0.000 1.122 25 N CA 0.656 53.578 53.050 -0.213 0.000 0.866 25 N CB 0.863 39.209 38.487 -0.235 0.000 0.970 25 N HN 0.161 nan 8.380 nan 0.000 0.462 26 G N 1.178 109.821 108.800 -0.261 0.000 2.176 26 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 26 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 26 G C 0.653 175.352 174.900 -0.335 0.000 1.024 26 G CA 0.065 45.025 45.100 -0.234 0.000 0.755 26 G HN 0.359 nan 8.290 nan 0.000 0.507 27 L N -0.115 120.740 121.223 -0.612 0.000 2.585 27 L HA 0.353 4.693 4.340 0.000 0.000 0.226 27 L C 1.819 178.236 176.870 -0.755 0.000 1.113 27 L CA 0.364 54.694 54.840 -0.850 0.000 0.876 27 L CB 0.208 41.394 42.059 -1.456 0.000 1.072 27 L HN 0.337 nan 8.230 nan 0.000 0.468 28 G N 0.569 109.057 108.800 -0.521 0.000 2.395 28 G HA2 0.323 4.283 3.960 0.000 0.000 0.283 28 G HA3 0.323 4.283 3.960 0.000 0.000 0.283 28 G C -0.684 174.207 174.900 -0.015 0.000 1.178 28 G CA -0.374 44.625 45.100 -0.168 0.000 0.837 28 G HN 0.152 nan 8.290 nan 0.000 0.518 29 D N 0.761 121.205 120.400 0.072 0.000 2.423 29 D HA 0.408 5.048 4.640 0.000 0.000 0.255 29 D C 1.473 177.850 176.300 0.128 0.000 1.174 29 D CA -0.021 54.025 54.000 0.076 0.000 1.008 29 D CB 0.944 41.784 40.800 0.067 0.000 1.101 29 D HN 0.354 nan 8.370 nan 0.000 0.516 30 A N 0.119 122.991 122.820 0.086 0.000 1.892 30 A HA -0.088 4.232 4.320 0.000 0.000 0.218 30 A C -0.379 177.263 177.584 0.098 0.000 1.188 30 A CA 1.771 53.856 52.037 0.081 0.000 0.631 30 A CB -1.872 17.158 19.000 0.051 0.000 0.822 30 A HN 0.589 nan 8.150 nan 0.000 0.447 31 P HA -0.145 nan 4.420 nan 0.000 0.216 31 P C 1.454 178.821 177.300 0.111 0.000 1.150 31 P CA 1.006 64.158 63.100 0.087 0.000 0.837 31 P CB -0.157 31.590 31.700 0.079 0.000 0.786 32 F N 0.196 120.163 119.950 0.029 0.000 2.102 32 F HA -0.164 4.363 4.527 0.000 0.000 0.298 32 F C 1.932 177.749 175.800 0.029 0.000 1.105 32 F CA 1.464 59.482 58.000 0.029 0.000 1.239 32 F CB -0.706 38.337 39.000 0.072 0.000 0.991 32 F HN -0.260 nan 8.300 nan 0.000 0.474 33 L N -0.181 121.184 121.223 0.236 0.000 2.141 33 L HA -0.181 4.159 4.340 0.000 0.000 0.209 33 L C 2.014 178.908 176.870 0.040 0.000 1.094 33 L CA 1.552 56.472 54.840 0.134 0.000 0.763 33 L CB -0.762 41.383 42.059 0.143 0.000 0.908 33 L HN 0.166 nan 8.230 nan 0.000 0.437 34 D N 0.188 120.609 120.400 0.035 0.000 2.097 34 D HA -0.157 4.483 4.640 0.000 0.000 0.197 34 D C 2.348 178.643 176.300 -0.008 0.000 0.984 34 D CA 1.197 55.210 54.000 0.021 0.000 0.826 34 D CB 0.161 40.977 40.800 0.026 0.000 0.973 34 D HN 0.059 nan 8.370 nan 0.000 0.460 35 R N -0.423 120.037 120.500 -0.065 0.000 2.096 35 R HA -0.103 4.238 4.340 0.000 0.000 0.235 35 R C 2.327 178.572 176.300 -0.092 0.000 1.127 35 R CA 0.852 56.890 56.100 -0.103 0.000 0.968 35 R CB -0.476 29.713 30.300 -0.185 0.000 0.861 35 R HN 0.252 nan 8.270 nan 0.000 0.440 36 L N 1.216 122.335 121.223 -0.172 0.000 2.017 36 L HA -0.189 4.152 4.340 0.000 0.000 0.208 36 L C 2.554 179.584 176.870 0.266 0.000 1.073 36 L CA 1.727 56.533 54.840 -0.056 0.000 0.745 36 L CB -0.355 41.577 42.059 -0.211 0.000 0.894 36 L HN 0.030 nan 8.230 nan 0.000 0.432 37 R N -0.678 119.910 120.500 0.147 0.000 2.070 37 R HA -0.147 4.193 4.340 0.000 0.000 0.233 37 R C 2.451 178.816 176.300 0.109 0.000 1.137 37 R CA 1.615 57.805 56.100 0.150 0.000 0.945 37 R CB -0.201 30.153 30.300 0.090 0.000 0.845 37 R HN 0.346 nan 8.270 nan 0.000 0.430 38 R N 0.263 120.805 120.500 0.069 0.000 2.073 38 R HA -0.119 4.221 4.340 0.000 0.000 0.234 38 R C 1.889 178.212 176.300 0.037 0.000 1.134 38 R CA 1.748 57.871 56.100 0.040 0.000 0.952 38 R CB -0.345 29.969 30.300 0.023 0.000 0.850 38 R HN 0.313 nan 8.270 nan 0.000 0.433 39 D N 0.381 120.827 120.400 0.077 0.000 2.178 39 D HA -0.184 4.457 4.640 0.000 0.000 0.201 39 D C 1.855 178.106 176.300 -0.082 0.000 0.980 39 D CA 1.006 55.047 54.000 0.069 0.000 0.842 39 D CB -0.178 40.734 40.800 0.188 0.000 0.948 39 D HN 0.292 nan 8.370 nan 0.000 0.472 40 Q N 0.739 120.466 119.800 -0.121 0.000 2.084 40 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 40 Q C 1.939 177.767 176.000 -0.287 0.000 0.978 40 Q CA 1.607 57.098 55.803 -0.521 0.000 0.844 40 Q CB 0.078 28.627 28.738 -0.314 0.000 0.898 40 Q HN 0.346 nan 8.270 nan 0.000 0.426 41 K N -0.850 119.479 120.400 -0.118 0.000 2.167 41 K HA -0.007 4.313 4.320 0.000 0.000 0.203 41 K C 2.157 178.724 176.600 -0.056 0.000 1.052 41 K CA 1.370 57.612 56.287 -0.075 0.000 0.956 41 K CB -0.307 32.172 32.500 -0.034 0.000 0.735 41 K HN -0.023 nan 8.250 nan 0.000 0.451 42 S N 1.164 116.837 115.700 -0.045 0.000 2.368 42 S HA -0.047 4.423 4.470 0.000 0.000 0.225 42 S C 1.912 176.515 174.600 0.004 0.000 1.030 42 S CA 0.852 59.043 58.200 -0.015 0.000 0.999 42 S CB -0.283 62.917 63.200 -0.001 0.000 0.844 42 S HN 0.382 nan 8.310 nan 0.000 0.459 43 L N 0.652 121.857 121.223 -0.031 0.000 2.156 43 L HA -0.013 4.327 4.340 0.000 0.000 0.208 43 L C 2.656 179.597 176.870 0.119 0.000 1.095 43 L CA 1.121 55.997 54.840 0.060 0.000 0.770 43 L CB -0.322 41.649 42.059 -0.146 0.000 0.914 43 L HN 0.255 nan 8.230 nan 0.000 0.439 44 K N -0.147 120.242 120.400 -0.018 0.000 2.057 44 K HA -0.117 4.203 4.320 0.000 0.000 0.207 44 K C 2.123 178.719 176.600 -0.007 0.000 1.049 44 K CA 1.302 57.580 56.287 -0.015 0.000 0.931 44 K CB -0.418 32.048 32.500 -0.058 0.000 0.714 44 K HN 0.388 nan 8.250 nan 0.000 0.440 45 G N 1.135 109.926 108.800 -0.014 0.000 2.421 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 45 G C 1.455 176.324 174.900 -0.051 0.000 1.171 45 G CA 0.526 45.609 45.100 -0.028 0.000 0.775 45 G HN 0.206 nan 8.290 nan 0.000 0.543 46 R N 0.039 120.524 120.500 -0.025 0.000 2.091 46 R HA -0.043 4.297 4.340 0.000 0.000 0.238 46 R C 2.906 178.970 176.300 -0.394 0.000 1.136 46 R CA 1.172 57.205 56.100 -0.111 0.000 0.959 46 R CB -0.609 29.733 30.300 0.071 0.000 0.856 46 R HN 0.364 nan 8.270 nan 0.000 0.437 47 G N 0.749 109.332 108.800 -0.363 0.000 2.422 47 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 47 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 47 G C 1.224 175.967 174.900 -0.263 0.000 1.146 47 G CA 0.586 45.397 45.100 -0.481 0.000 0.769 47 G HN 0.317 nan 8.290 nan 0.000 0.547 48 N N 0.173 118.785 118.700 -0.145 0.000 2.106 48 N HA -0.121 4.619 4.740 0.000 0.000 0.188 48 N C 2.183 177.623 175.510 -0.117 0.000 1.029 48 N CA 1.781 54.770 53.050 -0.101 0.000 0.848 48 N CB -0.189 38.260 38.487 -0.064 0.000 1.007 48 N HN 0.210 nan 8.380 nan 0.000 0.423 49 T N 1.768 116.241 114.554 -0.135 0.000 2.708 49 T HA -0.049 4.301 4.350 0.000 0.000 0.266 49 T C 1.930 176.543 174.700 -0.146 0.000 1.037 49 T CA 0.906 62.933 62.100 -0.122 0.000 1.146 49 T CB -0.093 68.709 68.868 -0.111 0.000 0.865 49 T HN 0.215 nan 8.240 nan 0.000 0.435 50 L N 0.184 121.271 121.223 -0.226 0.000 2.418 50 L HA 0.251 4.591 4.340 0.000 0.000 0.218 50 L C 1.779 178.543 176.870 -0.175 0.000 1.125 50 L CA 0.338 55.041 54.840 -0.228 0.000 0.835 50 L CB -0.580 41.257 42.059 -0.370 0.000 0.953 50 L HN 0.468 nan 8.230 nan 0.000 0.454 51 G N 1.354 110.057 108.800 -0.161 0.000 2.246 51 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 51 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 51 G C -0.234 174.610 174.900 -0.094 0.000 1.055 51 G CA -0.014 45.024 45.100 -0.105 0.000 0.851 51 G HN 0.243 nan 8.290 nan 0.000 0.500 52 L N 0.819 121.963 121.223 -0.132 0.000 2.385 52 L HA 0.466 4.806 4.340 0.000 0.000 0.273 52 L C 0.096 176.986 176.870 0.035 0.000 0.990 52 L CA -1.246 53.564 54.840 -0.051 0.000 0.821 52 L CB 1.799 43.821 42.059 -0.062 0.000 1.279 52 L HN 0.385 nan 8.230 nan 0.000 0.412 53 D N 3.118 123.565 120.400 0.079 0.000 2.302 53 D HA 0.148 4.788 4.640 0.000 0.000 0.248 53 D C 1.024 177.429 176.300 0.175 0.000 1.094 53 D CA -0.386 53.673 54.000 0.100 0.000 0.897 53 D CB 2.026 42.857 40.800 0.052 0.000 1.200 53 D HN 0.430 nan 8.370 nan 0.000 0.429 54 I N 1.168 121.834 120.570 0.161 0.000 2.163 54 I HA -0.287 3.883 4.170 0.000 0.000 0.243 54 I C 2.601 178.738 176.117 0.033 0.000 1.085 54 I CA 1.302 62.657 61.300 0.093 0.000 1.347 54 I CB -0.337 37.675 38.000 0.020 0.000 1.044 54 I HN 0.617 nan 8.210 nan 0.000 0.408 55 E N 0.687 120.908 120.200 0.034 0.000 2.065 55 E HA -0.309 4.041 4.350 0.000 0.000 0.201 55 E C 2.154 178.764 176.600 0.016 0.000 1.016 55 E CA 2.684 59.097 56.400 0.022 0.000 0.818 55 E CB -0.039 29.675 29.700 0.022 0.000 0.749 55 E HN 0.625 nan 8.360 nan 0.000 0.453 56 T N -1.489 113.083 114.554 0.030 0.000 2.812 56 T HA 0.031 4.381 4.350 0.000 0.000 0.264 56 T C 2.028 176.741 174.700 0.023 0.000 1.042 56 T CA 1.133 63.247 62.100 0.023 0.000 1.140 56 T CB -0.403 68.482 68.868 0.029 0.000 0.870 56 T HN 0.247 nan 8.240 nan 0.000 0.445 57 A N 1.829 124.682 122.820 0.054 0.000 1.908 57 A HA -0.073 4.247 4.320 0.000 0.000 0.218 57 A C 2.627 180.190 177.584 -0.035 0.000 1.181 57 A CA 2.244 54.303 52.037 0.036 0.000 0.627 57 A CB -1.605 17.439 19.000 0.074 0.000 0.818 57 A HN 0.564 nan 8.150 nan 0.000 0.445 58 T N 0.547 115.085 114.554 -0.027 0.000 2.720 58 T HA -0.119 4.231 4.350 0.000 0.000 0.268 58 T C 1.783 176.483 174.700 -0.001 0.000 1.037 58 T CA 1.607 63.732 62.100 0.041 0.000 1.144 58 T CB -0.403 68.495 68.868 0.051 0.000 0.864 58 T HN 0.388 nan 8.240 nan 0.000 0.444 59 L N 0.660 121.854 121.223 -0.049 0.000 2.093 59 L HA -0.050 4.291 4.340 0.000 0.000 0.208 59 L C 2.632 179.423 176.870 -0.132 0.000 1.085 59 L CA 0.707 55.485 54.840 -0.104 0.000 0.755 59 L CB -0.617 41.404 42.059 -0.063 0.000 0.904 59 L HN 0.146 nan 8.230 nan 0.000 0.435 60 V N 0.030 119.896 119.914 -0.080 0.000 2.379 60 V HA -0.144 3.977 4.120 0.000 0.000 0.245 60 V C 2.656 178.689 176.094 -0.102 0.000 1.044 60 V CA 1.831 64.086 62.300 -0.074 0.000 1.036 60 V CB -1.327 30.478 31.823 -0.030 0.000 0.664 60 V HN 0.539 nan 8.190 nan 0.000 0.453 61 G N -0.048 108.703 108.800 -0.081 0.000 2.440 61 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 61 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 61 G C 1.619 176.365 174.900 -0.256 0.000 1.154 61 G CA 1.267 46.342 45.100 -0.040 0.000 0.767 61 G HN 0.508 nan 8.290 nan 0.000 0.552 62 K N 0.070 120.030 120.400 -0.733 0.000 2.044 62 K HA -0.177 4.143 4.320 0.000 0.000 0.210 62 K C 2.642 178.918 176.600 -0.539 0.000 1.049 62 K CA 1.796 57.255 56.287 -1.381 0.000 0.927 62 K CB -0.188 31.629 32.500 -1.137 0.000 0.713 62 K HN 0.414 nan 8.250 nan 0.000 0.443 63 Q N 0.087 119.716 119.800 -0.285 0.000 2.119 63 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 63 Q C 2.149 178.140 176.000 -0.017 0.000 0.972 63 Q CA 1.442 57.179 55.803 -0.110 0.000 0.847 63 Q CB -0.013 28.677 28.738 -0.079 0.000 0.903 63 Q HN 0.377 nan 8.270 nan 0.000 0.433 64 I N -0.247 120.298 120.570 -0.042 0.000 2.202 64 I HA -0.255 3.915 4.170 0.000 0.000 0.242 64 I C 2.126 178.320 176.117 0.127 0.000 1.091 64 I CA 0.854 62.166 61.300 0.020 0.000 1.368 64 I CB -0.211 37.780 38.000 -0.015 0.000 1.058 64 I HN 0.040 nan 8.210 nan 0.000 0.410 65 V N 0.665 120.629 119.914 0.084 0.000 2.295 65 V HA -0.279 3.841 4.120 0.000 0.000 0.246 65 V C 2.341 178.523 176.094 0.145 0.000 1.049 65 V CA 1.908 64.303 62.300 0.159 0.000 1.024 65 V CB -0.658 31.339 31.823 0.291 0.000 0.648 65 V HN 0.420 nan 8.190 nan 0.000 0.447 66 E N -1.255 118.993 120.200 0.078 0.000 2.085 66 E HA -0.303 4.047 4.350 0.000 0.000 0.194 66 E C 1.918 178.585 176.600 0.111 0.000 0.994 66 E CA 1.831 58.276 56.400 0.074 0.000 0.801 66 E CB -0.249 29.464 29.700 0.022 0.000 0.743 66 E HN 0.771 nan 8.360 nan 0.000 0.453 67 W N 1.079 122.369 121.300 -0.017 0.000 2.358 67 W HA -0.154 4.506 4.660 0.000 0.000 0.303 67 W C 1.781 178.302 176.519 0.004 0.000 1.208 67 W CA 1.302 58.642 57.345 -0.008 0.000 1.274 67 W CB -0.077 29.375 29.460 -0.013 0.000 1.138 67 W HN -0.034 nan 8.180 nan 0.000 0.515 68 I N 0.197 120.960 120.570 0.322 0.000 2.163 68 I HA -0.350 3.820 4.170 0.000 0.000 0.240 68 I C 2.397 178.524 176.117 0.017 0.000 1.081 68 I CA 1.453 62.870 61.300 0.195 0.000 1.353 68 I CB -0.820 37.321 38.000 0.234 0.000 1.054 68 I HN -0.046 nan 8.210 nan 0.000 0.407 69 L N 0.392 121.638 121.223 0.037 0.000 2.042 69 L HA -0.254 4.086 4.340 0.000 0.000 0.210 69 L C 2.607 179.444 176.870 -0.056 0.000 1.076 69 L CA 1.489 56.332 54.840 0.006 0.000 0.749 69 L CB -0.669 41.415 42.059 0.041 0.000 0.893 69 L HN 0.228 nan 8.230 nan 0.000 0.432 70 K N 0.425 120.764 120.400 -0.101 0.000 2.097 70 K HA -0.245 4.075 4.320 0.000 0.000 0.205 70 K C 2.036 178.495 176.600 -0.235 0.000 1.050 70 K CA 1.498 57.691 56.287 -0.156 0.000 0.938 70 K CB 0.068 32.461 32.500 -0.177 0.000 0.718 70 K HN 0.102 nan 8.250 nan 0.000 0.442 71 E N 0.966 120.948 120.200 -0.364 0.000 2.209 71 E HA -0.169 4.181 4.350 0.000 0.000 0.196 71 E C 0.039 176.517 176.600 -0.204 0.000 0.993 71 E CA 1.225 57.382 56.400 -0.404 0.000 0.819 71 E CB 0.164 29.527 29.700 -0.562 0.000 0.745 71 E HN 0.494 nan 8.360 nan 0.000 0.477 72 E N 0.000 120.120 120.200 -0.133 0.000 2.725 72 E HA 0.000 4.350 4.350 0.000 0.000 0.291 72 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 72 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440