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 3dxs_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRKIQVGVTG MTCAACSNSV EAALMNVNGV FKASVALLQN RADVVFDPNL DATA SEQUENCE VKEEDIKEEI EDAGFEAEIL AEEW 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.272 176.300 -0.046 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.000 1 M CB 0.000 32.610 32.600 0.017 0.000 0.000 2 R N 0.293 120.512 120.500 -0.469 0.000 2.892 2 R HA 0.861 5.200 4.340 -0.002 0.000 0.265 2 R C -0.735 175.035 176.300 -0.883 0.000 1.025 2 R CA -1.063 54.688 56.100 -0.582 0.000 0.982 2 R CB 3.033 32.911 30.300 -0.704 0.000 1.185 2 R HN 0.700 nan 8.270 nan 0.000 0.484 3 K N 1.536 121.355 120.400 -0.968 0.000 2.471 3 K HA 0.587 4.906 4.320 -0.002 0.000 0.252 3 K C -0.735 175.635 176.600 -0.384 0.000 0.938 3 K CA -0.656 55.121 56.287 -0.850 0.000 0.796 3 K CB 1.060 32.557 32.500 -1.671 0.000 1.161 3 K HN 0.699 nan 8.250 nan 0.000 0.425 4 I N 0.178 120.695 120.570 -0.089 0.000 2.740 4 I HA 0.429 4.598 4.170 -0.002 0.000 0.303 4 I C -1.008 175.074 176.117 -0.058 0.000 1.044 4 I CA -1.072 60.211 61.300 -0.028 0.000 1.064 4 I CB 2.189 40.227 38.000 0.063 0.000 1.249 4 I HN 0.510 nan 8.210 nan 0.000 0.433 5 Q N 4.019 123.788 119.800 -0.052 0.000 2.372 5 Q HA 0.539 4.878 4.340 -0.002 0.000 0.259 5 Q C -1.129 174.848 176.000 -0.038 0.000 0.993 5 Q CA -0.754 55.022 55.803 -0.045 0.000 0.854 5 Q CB 2.463 31.179 28.738 -0.037 0.000 1.231 5 Q HN 0.553 nan 8.270 nan 0.000 0.462 6 V N 1.618 121.506 119.914 -0.044 0.000 2.427 6 V HA 0.536 4.655 4.120 -0.002 0.000 0.286 6 V C 0.641 176.709 176.094 -0.043 0.000 1.034 6 V CA -0.831 61.442 62.300 -0.046 0.000 0.893 6 V CB 1.561 33.349 31.823 -0.057 0.000 0.982 6 V HN 0.841 nan 8.190 nan 0.000 0.452 7 G N 3.152 111.931 108.800 -0.035 0.000 2.390 7 G HA2 0.541 4.500 3.960 -0.002 0.000 0.270 7 G HA3 0.541 4.500 3.960 -0.002 0.000 0.270 7 G C -0.833 174.047 174.900 -0.033 0.000 1.211 7 G CA -0.229 44.852 45.100 -0.031 0.000 0.842 7 G HN 0.605 nan 8.290 nan 0.000 0.519 8 V N 1.751 121.638 119.914 -0.046 0.000 2.577 8 V HA 0.478 4.597 4.120 -0.002 0.000 0.303 8 V C 0.003 176.077 176.094 -0.033 0.000 1.042 8 V CA -0.747 61.522 62.300 -0.053 0.000 0.872 8 V CB 1.945 33.684 31.823 -0.140 0.000 0.998 8 V HN 0.770 nan 8.190 nan 0.000 0.423 9 T N 2.984 117.556 114.554 0.029 0.000 2.824 9 T HA 0.661 5.010 4.350 -0.002 0.000 0.280 9 T C 0.900 175.702 174.700 0.170 0.000 0.995 9 T CA 0.634 62.772 62.100 0.064 0.000 1.009 9 T CB 1.407 70.311 68.868 0.059 0.000 0.955 9 T HN 1.385 nan 8.240 nan 0.000 0.452 10 G N 2.717 111.615 108.800 0.163 0.000 2.255 10 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.196 10 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.196 10 G C 0.188 175.288 174.900 0.333 0.000 0.998 10 G CA -0.673 44.597 45.100 0.283 0.000 0.656 10 G HN 0.619 nan 8.290 nan 0.000 0.490 11 M N 2.424 122.094 119.600 0.117 0.000 2.184 11 M HA 0.424 4.903 4.480 -0.002 0.000 0.351 11 M C 1.273 177.596 176.300 0.039 0.000 1.395 11 M CA 1.236 56.540 55.300 0.006 0.000 1.117 11 M CB 0.827 33.285 32.600 -0.236 0.000 1.708 11 M HN 0.376 nan 8.290 nan 0.000 0.468 12 T N -1.573 113.024 114.554 0.073 0.000 3.144 12 T HA 0.339 4.688 4.350 -0.002 0.000 0.290 12 T C -0.011 174.709 174.700 0.032 0.000 0.966 12 T CA -0.462 61.664 62.100 0.044 0.000 0.907 12 T CB -0.313 68.585 68.868 0.051 0.000 1.152 12 T HN 0.866 nan 8.240 nan 0.000 0.532 13 C N -0.988 118.332 119.300 0.033 0.000 3.332 13 C HA 0.928 5.387 4.460 -0.002 0.000 0.329 13 C C 1.942 176.939 174.990 0.011 0.000 1.434 13 C CA -0.322 58.709 59.018 0.022 0.000 1.314 13 C CB 1.067 28.825 27.740 0.029 0.000 1.664 13 C HN 0.291 nan 8.230 nan 0.000 0.457 14 A N 0.669 123.493 122.820 0.007 0.000 1.940 14 A HA 0.192 4.511 4.320 -0.002 0.000 0.219 14 A C 2.299 179.887 177.584 0.005 0.000 1.176 14 A CA 2.953 54.990 52.037 -0.001 0.000 0.631 14 A CB -1.252 17.748 19.000 -0.000 0.000 0.814 14 A HN 2.038 nan 8.150 nan 0.000 0.446 15 A N -1.200 121.632 122.820 0.021 0.000 1.972 15 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 15 A C 2.289 179.908 177.584 0.058 0.000 1.169 15 A CA 1.607 53.665 52.037 0.034 0.000 0.635 15 A CB -1.187 17.836 19.000 0.039 0.000 0.810 15 A HN 0.594 nan 8.150 nan 0.000 0.446 16 C N -0.841 118.504 119.300 0.074 0.000 2.436 16 C HA -0.066 4.393 4.460 -0.002 0.000 0.277 16 C C 3.280 178.243 174.990 -0.046 0.000 1.241 16 C CA 1.414 60.506 59.018 0.124 0.000 1.721 16 C CB -1.166 26.652 27.740 0.129 0.000 2.043 16 C HN 0.629 nan 8.230 nan 0.000 0.472 17 S N 1.442 117.092 115.700 -0.083 0.000 2.368 17 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 17 S C 1.607 176.162 174.600 -0.076 0.000 1.030 17 S CA 1.371 59.498 58.200 -0.121 0.000 0.999 17 S CB -0.471 62.678 63.200 -0.086 0.000 0.844 17 S HN 0.603 nan 8.310 nan 0.000 0.459 18 N N 1.461 120.142 118.700 -0.032 0.000 2.223 18 N HA 0.015 4.754 4.740 -0.002 0.000 0.185 18 N C 1.749 177.259 175.510 -0.000 0.000 1.016 18 N CA 0.968 54.009 53.050 -0.015 0.000 0.863 18 N CB -0.510 37.975 38.487 -0.002 0.000 0.983 18 N HN 0.259 nan 8.380 nan 0.000 0.429 19 S N -0.092 115.625 115.700 0.028 0.000 2.406 19 S HA 0.006 4.475 4.470 -0.002 0.000 0.228 19 S C 2.151 176.789 174.600 0.064 0.000 1.020 19 S CA 0.373 58.616 58.200 0.073 0.000 0.965 19 S CB 0.001 63.295 63.200 0.157 0.000 0.798 19 S HN 0.077 nan 8.310 nan 0.000 0.488 20 V N 1.837 121.748 119.914 -0.006 0.000 2.379 20 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 20 V C 2.348 178.419 176.094 -0.039 0.000 1.044 20 V CA 1.479 63.746 62.300 -0.055 0.000 1.036 20 V CB -0.512 31.174 31.823 -0.229 0.000 0.664 20 V HN 0.463 nan 8.190 nan 0.000 0.453 21 E N 0.194 120.367 120.200 -0.045 0.000 2.077 21 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 21 E C 2.351 178.938 176.600 -0.021 0.000 0.989 21 E CA 1.317 57.695 56.400 -0.037 0.000 0.800 21 E CB -0.274 29.403 29.700 -0.039 0.000 0.746 21 E HN 0.585 nan 8.360 nan 0.000 0.452 22 A N 1.473 124.288 122.820 -0.009 0.000 1.902 22 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 22 A C 2.384 179.970 177.584 0.004 0.000 1.181 22 A CA 1.759 53.795 52.037 -0.002 0.000 0.623 22 A CB -0.616 18.388 19.000 0.008 0.000 0.818 22 A HN 0.302 nan 8.150 nan 0.000 0.443 23 A N -0.362 122.466 122.820 0.014 0.000 1.902 23 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 23 A C 2.181 179.768 177.584 0.005 0.000 1.181 23 A CA 1.528 53.576 52.037 0.019 0.000 0.623 23 A CB -0.602 18.424 19.000 0.043 0.000 0.818 23 A HN 0.469 nan 8.150 nan 0.000 0.443 24 L N -1.135 120.086 121.223 -0.004 0.000 2.093 24 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 24 L C 2.489 179.355 176.870 -0.007 0.000 1.085 24 L CA 0.838 55.671 54.840 -0.012 0.000 0.755 24 L CB -0.344 41.702 42.059 -0.023 0.000 0.904 24 L HN 0.314 nan 8.230 nan 0.000 0.435 25 M N -0.808 118.785 119.600 -0.011 0.000 2.557 25 M HA -0.072 4.407 4.480 -0.002 0.000 0.259 25 M C 1.248 177.547 176.300 -0.003 0.000 1.086 25 M CA 1.047 56.339 55.300 -0.014 0.000 1.096 25 M CB -1.041 31.542 32.600 -0.030 0.000 1.424 25 M HN 0.188 nan 8.290 nan 0.000 0.488 26 N N -0.053 118.647 118.700 0.001 0.000 2.336 26 N HA 0.053 4.792 4.740 -0.002 0.000 0.189 26 N C -0.232 175.284 175.510 0.009 0.000 1.113 26 N CA 0.139 53.192 53.050 0.005 0.000 0.858 26 N CB 0.535 39.025 38.487 0.005 0.000 0.970 26 N HN 0.071 nan 8.380 nan 0.000 0.471 27 V N 2.050 121.969 119.914 0.009 0.000 2.408 27 V HA 0.060 4.179 4.120 -0.002 0.000 0.267 27 V C 0.756 176.866 176.094 0.028 0.000 1.047 27 V CA -0.972 61.334 62.300 0.010 0.000 0.937 27 V CB 0.581 32.401 31.823 -0.006 0.000 0.999 27 V HN 0.249 nan 8.190 nan 0.000 0.472 28 N N 3.866 122.583 118.700 0.029 0.000 2.411 28 N HA 0.108 4.847 4.740 -0.002 0.000 0.261 28 N C 1.161 176.711 175.510 0.066 0.000 1.248 28 N CA 1.188 54.265 53.050 0.045 0.000 0.885 28 N CB 0.641 39.150 38.487 0.037 0.000 1.062 28 N HN 1.053 nan 8.380 nan 0.000 0.471 29 G N 2.046 110.903 108.800 0.094 0.000 2.238 29 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 29 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 29 G C -0.023 174.994 174.900 0.195 0.000 0.996 29 G CA -0.064 45.119 45.100 0.138 0.000 0.632 29 G HN 0.557 nan 8.290 nan 0.000 0.503 30 V N 2.077 122.085 119.914 0.158 0.000 2.470 30 V HA 0.493 4.612 4.120 -0.002 0.000 0.276 30 V C 1.179 177.389 176.094 0.192 0.000 1.040 30 V CA 0.575 62.983 62.300 0.180 0.000 1.008 30 V CB 1.101 32.979 31.823 0.092 0.000 0.990 30 V HN 0.370 nan 8.190 nan 0.000 0.477 31 F N 4.700 124.704 119.950 0.090 0.000 2.317 31 F HA 0.360 4.888 4.527 0.001 0.000 0.290 31 F C 0.979 176.815 175.800 0.059 0.000 1.075 31 F CA 0.673 58.714 58.000 0.069 0.000 1.380 31 F CB 0.369 39.413 39.000 0.073 0.000 1.093 31 F HN 0.372 nan 8.300 nan 0.000 0.524 32 K N 0.385 120.791 120.400 0.010 0.000 2.523 32 K HA 0.646 4.965 4.320 -0.002 0.000 0.257 32 K C -1.925 174.680 176.600 0.007 0.000 0.932 32 K CA -0.791 55.439 56.287 -0.094 0.000 0.812 32 K CB 1.982 34.462 32.500 -0.034 0.000 1.326 32 K HN -0.004 nan 8.250 nan 0.000 0.433 33 A N 1.800 124.602 122.820 -0.030 0.000 2.375 33 A HA 0.530 4.849 4.320 -0.002 0.000 0.295 33 A C -1.347 176.221 177.584 -0.027 0.000 1.066 33 A CA -0.563 51.464 52.037 -0.018 0.000 0.722 33 A CB 1.754 20.739 19.000 -0.024 0.000 1.206 33 A HN 0.427 nan 8.150 nan 0.000 0.435 34 S N 2.263 117.952 115.700 -0.020 0.000 2.640 34 S HA 0.588 5.057 4.470 -0.002 0.000 0.320 34 S C -0.864 173.716 174.600 -0.033 0.000 1.097 34 S CA -0.365 57.822 58.200 -0.021 0.000 1.092 34 S CB 0.547 63.745 63.200 -0.004 0.000 0.988 34 S HN 0.812 nan 8.310 nan 0.000 0.470 35 V N 4.204 124.092 119.914 -0.044 0.000 2.435 35 V HA 0.765 4.884 4.120 -0.002 0.000 0.290 35 V C 0.367 176.428 176.094 -0.054 0.000 1.030 35 V CA -0.724 61.539 62.300 -0.063 0.000 0.881 35 V CB 1.306 33.076 31.823 -0.088 0.000 0.983 35 V HN 0.991 nan 8.190 nan 0.000 0.445 36 A N 4.328 127.115 122.820 -0.055 0.000 2.511 36 A HA 0.527 4.846 4.320 -0.002 0.000 0.340 36 A C 0.684 178.235 177.584 -0.055 0.000 1.396 36 A CA -0.411 51.599 52.037 -0.044 0.000 0.887 36 A CB 0.478 19.459 19.000 -0.031 0.000 1.145 36 A HN 0.888 nan 8.150 nan 0.000 0.497 37 L N 2.998 124.187 121.223 -0.057 0.000 2.021 37 L HA -0.193 4.146 4.340 -0.002 0.000 0.215 37 L C 1.704 178.547 176.870 -0.045 0.000 1.074 37 L CA 2.211 57.014 54.840 -0.061 0.000 0.760 37 L CB -0.441 41.590 42.059 -0.047 0.000 0.889 37 L HN 0.591 nan 8.230 nan 0.000 0.433 38 L N -0.822 120.382 121.223 -0.031 0.000 2.201 38 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 38 L C 2.146 179.003 176.870 -0.021 0.000 1.105 38 L CA 1.282 56.110 54.840 -0.021 0.000 0.775 38 L CB -0.729 41.321 42.059 -0.014 0.000 0.913 38 L HN 0.411 nan 8.230 nan 0.000 0.440 39 Q N -0.754 119.030 119.800 -0.027 0.000 2.247 39 Q HA 0.158 4.497 4.340 -0.002 0.000 0.211 39 Q C -0.050 175.932 176.000 -0.029 0.000 0.861 39 Q CA -0.088 55.701 55.803 -0.023 0.000 0.949 39 Q CB 0.224 28.951 28.738 -0.020 0.000 1.115 39 Q HN 0.358 nan 8.270 nan 0.000 0.507 40 N N 1.231 119.906 118.700 -0.041 0.000 2.735 40 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 40 N C -0.758 174.718 175.510 -0.057 0.000 1.083 40 N CA 0.698 53.718 53.050 -0.051 0.000 0.703 40 N CB -0.637 37.831 38.487 -0.032 0.000 1.005 40 N HN 0.156 nan 8.380 nan 0.000 0.550 41 R N -0.068 120.395 120.500 -0.062 0.000 2.686 41 R HA 0.800 5.139 4.340 -0.002 0.000 0.286 41 R C -0.547 175.711 176.300 -0.069 0.000 0.969 41 R CA -0.556 55.511 56.100 -0.056 0.000 0.898 41 R CB 2.074 32.351 30.300 -0.039 0.000 1.183 41 R HN 0.163 nan 8.270 nan 0.000 0.456 42 A N 2.608 125.389 122.820 -0.066 0.000 2.357 42 A HA 0.416 4.735 4.320 -0.002 0.000 0.295 42 A C -1.224 176.331 177.584 -0.048 0.000 1.121 42 A CA -0.794 51.205 52.037 -0.064 0.000 0.742 42 A CB 0.946 19.898 19.000 -0.079 0.000 1.181 42 A HN 0.490 nan 8.150 nan 0.000 0.454 43 D N 1.781 122.159 120.400 -0.037 0.000 2.274 43 D HA 0.488 5.127 4.640 -0.002 0.000 0.239 43 D C -0.548 175.741 176.300 -0.017 0.000 1.104 43 D CA 0.169 54.150 54.000 -0.033 0.000 0.840 43 D CB 1.773 42.558 40.800 -0.025 0.000 1.100 43 D HN 0.172 nan 8.370 nan 0.000 0.477 44 V N 2.659 122.568 119.914 -0.009 0.000 2.483 44 V HA 0.311 4.430 4.120 -0.002 0.000 0.297 44 V C 0.048 176.210 176.094 0.114 0.000 1.027 44 V CA -0.915 61.416 62.300 0.051 0.000 0.855 44 V CB 2.088 33.931 31.823 0.034 0.000 0.995 44 V HN 0.226 nan 8.190 nan 0.000 0.424 45 V N 6.614 126.608 119.914 0.133 0.000 2.370 45 V HA 0.642 4.761 4.120 -0.002 0.000 0.279 45 V C -0.374 175.883 176.094 0.271 0.000 1.029 45 V CA -0.286 62.087 62.300 0.122 0.000 0.870 45 V CB 0.773 32.741 31.823 0.242 0.000 0.984 45 V HN 0.809 nan 8.190 nan 0.000 0.451 46 F N 1.747 121.717 119.950 0.032 0.000 2.645 46 F HA 0.716 5.243 4.527 -0.001 0.000 0.310 46 F C -0.901 174.927 175.800 0.046 0.000 1.102 46 F CA -1.533 56.500 58.000 0.055 0.000 0.952 46 F CB 1.598 40.607 39.000 0.015 0.000 1.326 46 F HN 0.376 nan 8.300 nan 0.000 0.456 47 D N 3.584 124.079 120.400 0.158 0.000 2.380 47 D HA 0.376 5.015 4.640 -0.002 0.000 0.230 47 D C -1.848 174.555 176.300 0.172 0.000 1.154 47 D CA -2.758 51.277 54.000 0.058 0.000 0.859 47 D CB 1.522 42.370 40.800 0.079 0.000 1.045 47 D HN 0.275 nan 8.370 nan 0.000 0.495 48 P HA -0.076 nan 4.420 nan 0.000 0.228 48 P C 0.599 177.984 177.300 0.141 0.000 1.151 48 P CA 0.487 63.719 63.100 0.221 0.000 0.770 48 P CB 0.416 32.179 31.700 0.106 0.000 0.786 49 N N -0.644 118.110 118.700 0.090 0.000 2.396 49 N HA 0.002 4.741 4.740 -0.002 0.000 0.180 49 N C 1.535 177.089 175.510 0.072 0.000 1.028 49 N CA 0.843 53.932 53.050 0.065 0.000 0.893 49 N CB -0.413 38.099 38.487 0.042 0.000 0.967 49 N HN 0.244 nan 8.380 nan 0.000 0.440 50 L N -1.266 120.016 121.223 0.097 0.000 2.672 50 L HA 0.339 4.678 4.340 -0.002 0.000 0.236 50 L C -0.032 176.889 176.870 0.084 0.000 1.092 50 L CA -0.103 54.788 54.840 0.084 0.000 0.887 50 L CB 1.055 43.166 42.059 0.086 0.000 1.168 50 L HN -0.139 nan 8.230 nan 0.000 0.502 51 V N -0.202 119.785 119.914 0.121 0.000 3.167 51 V HA 0.377 4.496 4.120 -0.002 0.000 0.293 51 V C -1.620 174.505 176.094 0.051 0.000 1.379 51 V CA -0.657 61.678 62.300 0.059 0.000 1.019 51 V CB 2.731 34.566 31.823 0.020 0.000 1.115 51 V HN 0.063 nan 8.190 nan 0.000 0.442 52 K N 1.763 122.114 120.400 -0.081 0.000 2.349 52 K HA 0.458 4.777 4.320 -0.002 0.000 0.243 52 K C 0.869 177.271 176.600 -0.330 0.000 1.058 52 K CA -0.124 56.073 56.287 -0.149 0.000 0.871 52 K CB 2.015 34.510 32.500 -0.009 0.000 1.337 52 K HN 0.853 nan 8.250 nan 0.000 0.469 53 E N 0.603 120.624 120.200 -0.298 0.000 2.085 53 E HA -0.306 4.043 4.350 -0.002 0.000 0.194 53 E C 1.391 177.877 176.600 -0.189 0.000 0.994 53 E CA 1.826 58.049 56.400 -0.296 0.000 0.801 53 E CB 0.056 29.671 29.700 -0.141 0.000 0.743 53 E HN 0.548 nan 8.360 nan 0.000 0.453 54 E N 1.439 121.566 120.200 -0.121 0.000 2.150 54 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 54 E C 1.442 177.992 176.600 -0.083 0.000 0.985 54 E CA 1.763 58.116 56.400 -0.079 0.000 0.814 54 E CB -0.134 29.537 29.700 -0.049 0.000 0.752 54 E HN 0.376 nan 8.360 nan 0.000 0.466 55 D N -0.061 120.276 120.400 -0.104 0.000 2.183 55 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 55 D C 2.036 178.275 176.300 -0.102 0.000 0.969 55 D CA 0.846 54.794 54.000 -0.087 0.000 0.842 55 D CB -0.030 40.721 40.800 -0.081 0.000 0.957 55 D HN 0.337 nan 8.370 nan 0.000 0.484 56 I N 1.220 121.693 120.570 -0.162 0.000 2.252 56 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 56 I C 2.566 178.624 176.117 -0.099 0.000 1.102 56 I CA 0.924 62.129 61.300 -0.159 0.000 1.385 56 I CB -0.127 37.711 38.000 -0.269 0.000 1.064 56 I HN -0.086 nan 8.210 nan 0.000 0.414 57 K N 1.339 121.682 120.400 -0.095 0.000 2.063 57 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 57 K C 1.920 178.503 176.600 -0.029 0.000 1.048 57 K CA 1.727 57.982 56.287 -0.054 0.000 0.928 57 K CB -0.085 32.385 32.500 -0.051 0.000 0.713 57 K HN 0.322 nan 8.250 nan 0.000 0.442 58 E N -0.218 119.961 120.200 -0.035 0.000 2.110 58 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 58 E C 2.331 178.926 176.600 -0.009 0.000 0.988 58 E CA 1.479 57.867 56.400 -0.020 0.000 0.804 58 E CB -0.033 29.652 29.700 -0.024 0.000 0.745 58 E HN 0.598 nan 8.360 nan 0.000 0.458 59 E N 1.205 121.396 120.200 -0.016 0.000 2.110 59 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 59 E C 1.805 178.421 176.600 0.027 0.000 0.988 59 E CA 1.288 57.687 56.400 -0.002 0.000 0.804 59 E CB -0.785 28.906 29.700 -0.014 0.000 0.745 59 E HN 0.262 nan 8.360 nan 0.000 0.458 60 I N 0.367 120.955 120.570 0.031 0.000 2.353 60 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 60 I C 2.621 178.822 176.117 0.140 0.000 1.119 60 I CA 1.434 62.786 61.300 0.087 0.000 1.417 60 I CB -0.182 37.846 38.000 0.046 0.000 1.078 60 I HN 0.331 nan 8.210 nan 0.000 0.421 61 E N 0.833 121.076 120.200 0.072 0.000 2.077 61 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 61 E C 1.611 178.223 176.600 0.020 0.000 0.989 61 E CA 1.290 57.720 56.400 0.049 0.000 0.800 61 E CB -0.071 29.641 29.700 0.019 0.000 0.746 61 E HN 0.416 nan 8.360 nan 0.000 0.452 62 D N 0.364 120.774 120.400 0.017 0.000 2.218 62 D HA -0.105 4.534 4.640 -0.002 0.000 0.204 62 D C 1.746 178.043 176.300 -0.004 0.000 0.976 62 D CA 1.037 55.037 54.000 -0.001 0.000 0.853 62 D CB -0.147 40.654 40.800 0.002 0.000 0.939 62 D HN 0.165 nan 8.370 nan 0.000 0.481 63 A N -0.376 122.467 122.820 0.038 0.000 2.014 63 A HA 0.275 4.594 4.320 -0.002 0.000 0.218 63 A C 1.856 179.379 177.584 -0.101 0.000 1.163 63 A CA 1.751 53.821 52.037 0.056 0.000 0.652 63 A CB -0.017 19.111 19.000 0.214 0.000 0.808 63 A HN 0.316 nan 8.150 nan 0.000 0.449 64 G N -3.407 105.279 108.800 -0.191 0.000 2.321 64 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.174 64 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.174 64 G C -0.058 174.425 174.900 -0.695 0.000 1.008 64 G CA -0.129 44.686 45.100 -0.475 0.000 0.739 64 G HN 0.275 nan 8.290 nan 0.000 0.502 65 F N 0.571 120.512 119.950 -0.015 0.000 2.611 65 F HA 0.850 5.376 4.527 -0.002 0.000 0.374 65 F C 0.360 176.150 175.800 -0.016 0.000 1.110 65 F CA -1.164 56.827 58.000 -0.015 0.000 1.090 65 F CB 0.799 39.789 39.000 -0.016 0.000 1.388 65 F HN -0.221 nan 8.300 nan 0.000 0.501 66 E N 0.594 120.920 120.200 0.210 0.000 2.195 66 E HA 0.733 5.082 4.350 -0.002 0.000 0.271 66 E C -1.149 175.500 176.600 0.082 0.000 0.923 66 E CA -0.750 55.710 56.400 0.100 0.000 0.790 66 E CB 1.918 31.657 29.700 0.065 0.000 1.155 66 E HN 0.660 nan 8.360 nan 0.000 0.402 67 A N 2.347 125.193 122.820 0.043 0.000 2.574 67 A HA 0.697 5.016 4.320 -0.002 0.000 0.297 67 A C -1.121 176.463 177.584 -0.001 0.000 1.062 67 A CA -0.714 51.333 52.037 0.015 0.000 0.686 67 A CB 1.692 20.698 19.000 0.010 0.000 1.285 67 A HN 0.451 nan 8.150 nan 0.000 0.403 68 E N 0.844 121.037 120.200 -0.011 0.000 2.352 68 E HA 0.341 4.690 4.350 -0.002 0.000 0.280 68 E C -1.457 175.129 176.600 -0.024 0.000 0.930 68 E CA -0.726 55.664 56.400 -0.017 0.000 0.765 68 E CB 1.878 31.572 29.700 -0.010 0.000 1.219 68 E HN 0.497 nan 8.360 nan 0.000 0.434 69 I N 2.336 122.889 120.570 -0.029 0.000 2.618 69 I HA -0.065 4.104 4.170 -0.002 0.000 0.284 69 I C 1.540 177.645 176.117 -0.019 0.000 1.146 69 I CA 0.643 61.925 61.300 -0.030 0.000 1.425 69 I CB 0.136 38.117 38.000 -0.031 0.000 1.383 69 I HN 0.537 nan 8.210 nan 0.000 0.562 70 L N 5.405 126.616 121.223 -0.019 0.000 2.286 70 L HA 0.443 4.782 4.340 -0.002 0.000 0.203 70 L C 0.755 177.619 176.870 -0.010 0.000 1.068 70 L CA 0.371 55.202 54.840 -0.014 0.000 0.811 70 L CB -0.139 41.910 42.059 -0.016 0.000 0.989 70 L HN 0.760 nan 8.230 nan 0.000 0.467 71 A N -0.365 122.448 122.820 -0.013 0.000 2.608 71 A HA 0.489 4.808 4.320 -0.002 0.000 0.292 71 A C -1.574 176.002 177.584 -0.015 0.000 1.066 71 A CA -0.488 51.544 52.037 -0.009 0.000 0.676 71 A CB 1.350 20.346 19.000 -0.006 0.000 1.277 71 A HN -0.027 nan 8.150 nan 0.000 0.413 72 E N 0.613 120.809 120.200 -0.007 0.000 2.167 72 E HA 0.407 4.756 4.350 -0.002 0.000 0.284 72 E C 0.557 177.137 176.600 -0.032 0.000 1.016 72 E CA 0.043 56.432 56.400 -0.018 0.000 0.817 72 E CB 1.254 30.960 29.700 0.009 0.000 1.080 72 E HN 0.627 nan 8.360 nan 0.000 0.397 73 E N 4.800 124.934 120.200 -0.110 0.000 2.042 73 E HA 0.073 4.422 4.350 -0.002 0.000 0.189 73 E C -0.078 176.545 176.600 0.039 0.000 0.974 73 E CA 0.775 57.118 56.400 -0.095 0.000 0.806 73 E CB 0.202 29.761 29.700 -0.234 0.000 0.769 73 E HN 0.667 nan 8.360 nan 0.000 0.451 74 W N 0.000 121.302 121.300 0.003 0.000 0.000 74 W HA 0.000 4.658 4.660 -0.003 0.000 0.000 74 W CA 0.000 57.335 57.345 -0.017 0.000 0.000 74 W CB 0.000 29.447 29.460 -0.022 0.000 0.000 74 W HN 0.000 nan 8.180 nan 0.000 0.000