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 2xsc_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.686 174.700 -0.023 0.000 0.000 1 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 2 P HA 0.460 nan 4.420 nan 0.000 0.279 2 P C -0.886 176.385 177.300 -0.049 0.000 1.252 2 P CA -0.518 62.563 63.100 -0.032 0.000 0.811 2 P CB 0.585 32.270 31.700 -0.024 0.000 1.035 3 D N 0.281 120.648 120.400 -0.055 0.000 2.488 3 D HA -0.030 4.610 4.640 0.000 0.000 0.238 3 D C 1.014 177.267 176.300 -0.078 0.000 1.138 3 D CA 0.009 53.964 54.000 -0.075 0.000 0.873 3 D CB 0.492 41.251 40.800 -0.069 0.000 1.183 3 D HN 0.371 nan 8.370 nan 0.000 0.458 4 c N 2.821 121.357 118.600 -0.107 0.000 2.393 4 c HA 0.408 4.978 4.570 0.000 0.000 0.332 4 c C 0.410 174.434 174.090 -0.110 0.000 1.423 4 c CA 0.147 56.413 56.329 -0.104 0.000 2.097 4 c CB 0.487 42.918 42.510 -0.133 0.000 2.274 4 c HN 0.436 nan 8.230 nan 0.000 0.570 5 V N 0.930 120.757 119.914 -0.146 0.000 3.120 5 V HA 0.589 4.709 4.120 0.000 0.000 0.303 5 V C -1.318 174.684 176.094 -0.153 0.000 1.238 5 V CA 0.006 62.224 62.300 -0.137 0.000 1.008 5 V CB 2.336 34.073 31.823 -0.142 0.000 1.064 5 V HN 0.492 nan 8.190 nan 0.000 0.434 6 T N 3.863 118.344 114.554 -0.122 0.000 2.879 6 T HA 0.903 5.253 4.350 0.000 0.000 0.290 6 T C -0.170 174.472 174.700 -0.097 0.000 0.993 6 T CA 0.159 62.190 62.100 -0.116 0.000 0.975 6 T CB 1.260 70.074 68.868 -0.091 0.000 0.981 6 T HN 1.520 nan 8.240 nan 0.000 0.439 7 G N 2.008 110.748 108.800 -0.100 0.000 2.317 7 G HA2 0.382 4.342 3.960 0.000 0.000 0.293 7 G HA3 0.382 4.342 3.960 0.000 0.000 0.293 7 G C -1.703 173.154 174.900 -0.073 0.000 1.287 7 G CA -0.983 44.072 45.100 -0.077 0.000 0.850 7 G HN 0.613 nan 8.290 nan 0.000 0.515 8 K N -0.528 119.840 120.400 -0.052 0.000 2.219 8 K HA 0.464 4.784 4.320 0.000 0.000 0.258 8 K C -0.020 176.546 176.600 -0.056 0.000 1.008 8 K CA -0.399 55.866 56.287 -0.037 0.000 0.928 8 K CB 1.601 34.090 32.500 -0.018 0.000 0.983 8 K HN 0.204 nan 8.250 nan 0.000 0.484 9 V N 2.937 122.829 119.914 -0.036 0.000 2.427 9 V HA -0.022 4.098 4.120 0.000 0.000 0.268 9 V C 1.466 177.533 176.094 -0.044 0.000 1.046 9 V CA 0.321 62.590 62.300 -0.051 0.000 0.970 9 V CB 0.752 32.578 31.823 0.005 0.000 1.001 9 V HN 0.865 nan 8.190 nan 0.000 0.476 10 E N 4.539 124.674 120.200 -0.109 0.000 2.086 10 E HA -0.005 4.345 4.350 0.000 0.000 0.190 10 E C -0.104 176.528 176.600 0.054 0.000 0.975 10 E CA 0.782 57.151 56.400 -0.051 0.000 0.813 10 E CB 0.436 30.082 29.700 -0.090 0.000 0.768 10 E HN 0.809 nan 8.360 nan 0.000 0.457 11 Y N -1.823 118.476 120.300 -0.002 0.000 2.689 11 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 11 Y C -0.747 175.135 175.900 -0.030 0.000 1.208 11 Y CA -1.030 57.067 58.100 -0.005 0.000 1.055 11 Y CB 0.859 39.311 38.460 -0.013 0.000 1.304 11 Y HN -0.152 nan 8.280 nan 0.000 0.455 12 T N -0.647 114.019 114.554 0.187 0.000 2.930 12 T HA 0.709 5.059 4.350 0.000 0.000 0.290 12 T C -1.331 173.337 174.700 -0.053 0.000 1.052 12 T CA -0.989 61.078 62.100 -0.055 0.000 1.017 12 T CB 2.363 71.177 68.868 -0.089 0.000 1.137 12 T HN 0.919 nan 8.240 nan 0.000 0.511 13 K N 0.991 121.172 120.400 -0.365 0.000 2.553 13 K HA 0.343 4.664 4.320 0.000 0.000 0.250 13 K C -1.985 174.457 176.600 -0.263 0.000 0.953 13 K CA -0.841 55.338 56.287 -0.179 0.000 0.800 13 K CB 2.091 34.573 32.500 -0.029 0.000 1.243 13 K HN 0.772 nan 8.250 nan 0.000 0.435 14 Y N 4.143 124.402 120.300 -0.068 0.000 2.359 14 Y HA 0.247 4.797 4.550 -0.000 0.000 0.334 14 Y C -0.290 175.647 175.900 0.062 0.000 1.058 14 Y CA 0.116 58.289 58.100 0.121 0.000 1.244 14 Y CB 0.669 39.258 38.460 0.215 0.000 1.187 14 Y HN 0.575 nan 8.280 nan 0.000 0.510 15 N N 3.820 122.384 118.700 -0.227 0.000 2.477 15 N HA 0.041 4.781 4.740 0.000 0.000 0.284 15 N C 0.312 175.782 175.510 -0.068 0.000 1.182 15 N CA -0.367 52.615 53.050 -0.113 0.000 0.949 15 N CB 1.276 39.666 38.487 -0.161 0.000 1.204 15 N HN 0.790 nan 8.380 nan 0.000 0.526 16 D N -0.152 120.248 120.400 0.000 0.000 2.218 16 D HA -0.156 4.484 4.640 0.000 0.000 0.204 16 D C 0.410 176.721 176.300 0.018 0.000 0.976 16 D CA 1.105 55.133 54.000 0.046 0.000 0.853 16 D CB 0.106 40.919 40.800 0.023 0.000 0.939 16 D HN 0.570 nan 8.370 nan 0.000 0.481 17 D N -1.229 119.140 120.400 -0.051 0.000 2.325 17 D HA -0.015 4.625 4.640 0.000 0.000 0.225 17 D C 0.016 176.282 176.300 -0.057 0.000 1.096 17 D CA 0.083 54.054 54.000 -0.049 0.000 0.844 17 D CB -0.140 40.611 40.800 -0.082 0.000 0.925 17 D HN 0.100 nan 8.370 nan 0.000 0.513 18 D N -0.328 120.000 120.400 -0.121 0.000 3.077 18 D HA -0.160 4.480 4.640 0.000 0.000 0.212 18 D C 0.252 176.421 176.300 -0.218 0.000 1.125 18 D CA 1.397 55.286 54.000 -0.185 0.000 0.970 18 D CB -2.026 38.821 40.800 0.079 0.000 1.110 18 D HN 0.575 nan 8.370 nan 0.000 0.419 19 T N -2.316 112.124 114.554 -0.189 0.000 2.810 19 T HA 0.585 4.935 4.350 0.000 0.000 0.277 19 T C -0.137 174.534 174.700 -0.049 0.000 0.973 19 T CA -0.674 61.400 62.100 -0.043 0.000 0.949 19 T CB 1.840 70.729 68.868 0.035 0.000 1.075 19 T HN 0.057 nan 8.240 nan 0.000 0.537 20 F N 0.075 119.985 119.950 -0.066 0.000 2.557 20 F HA 0.513 5.040 4.527 -0.001 0.000 0.316 20 F C -0.447 175.416 175.800 0.105 0.000 1.141 20 F CA -0.475 57.513 58.000 -0.021 0.000 0.922 20 F CB 2.171 41.172 39.000 0.002 0.000 1.194 20 F HN 0.740 nan 8.300 nan 0.000 0.443 21 T N 5.591 120.028 114.554 -0.194 0.000 2.824 21 T HA 0.642 4.992 4.350 0.000 0.000 0.280 21 T C -0.854 173.763 174.700 -0.138 0.000 0.995 21 T CA -0.506 61.578 62.100 -0.026 0.000 1.009 21 T CB 1.364 70.241 68.868 0.016 0.000 0.955 21 T HN 0.548 nan 8.240 nan 0.000 0.452 22 V N 0.873 120.800 119.914 0.020 0.000 2.823 22 V HA 0.873 4.993 4.120 0.000 0.000 0.312 22 V C -0.820 175.143 176.094 -0.219 0.000 1.072 22 V CA -1.273 60.970 62.300 -0.094 0.000 0.937 22 V CB 1.947 33.781 31.823 0.017 0.000 1.013 22 V HN 0.651 nan 8.190 nan 0.000 0.430 23 K N 3.005 123.118 120.400 -0.479 0.000 2.293 23 K HA 0.758 5.078 4.320 0.000 0.000 0.267 23 K C -1.465 174.931 176.600 -0.341 0.000 1.010 23 K CA -0.386 55.592 56.287 -0.515 0.000 0.875 23 K CB 1.357 33.217 32.500 -1.065 0.000 1.106 23 K HN 0.782 nan 8.250 nan 0.000 0.450 24 V N 4.548 124.323 119.914 -0.232 0.000 2.638 24 V HA 0.679 4.799 4.120 0.000 0.000 0.306 24 V C 0.798 176.806 176.094 -0.144 0.000 1.052 24 V CA 0.057 62.247 62.300 -0.184 0.000 0.885 24 V CB 0.917 32.619 31.823 -0.203 0.000 0.999 24 V HN 1.039 nan 8.190 nan 0.000 0.424 25 G N 4.823 113.557 108.800 -0.110 0.000 2.596 25 G HA2 -0.287 3.673 3.960 0.000 0.000 0.304 25 G HA3 -0.287 3.673 3.960 0.000 0.000 0.304 25 G C 0.348 175.208 174.900 -0.066 0.000 1.189 25 G CA 0.715 45.767 45.100 -0.079 0.000 0.986 25 G HN 1.069 nan 8.290 nan 0.000 0.548 26 D N 0.710 121.078 120.400 -0.053 0.000 2.440 26 D HA 0.255 4.895 4.640 0.000 0.000 0.216 26 D C 0.385 176.668 176.300 -0.028 0.000 1.150 26 D CA 0.224 54.206 54.000 -0.030 0.000 0.832 26 D CB 0.281 41.072 40.800 -0.014 0.000 0.992 26 D HN 0.417 nan 8.370 nan 0.000 0.502 27 K N 0.800 121.167 120.400 -0.056 0.000 2.270 27 K HA 0.379 4.699 4.320 0.000 0.000 0.255 27 K C -0.301 176.256 176.600 -0.071 0.000 0.936 27 K CA -0.462 55.794 56.287 -0.051 0.000 0.809 27 K CB 2.477 34.934 32.500 -0.073 0.000 1.131 27 K HN 0.079 nan 8.250 nan 0.000 0.427 28 E N 2.982 123.169 120.200 -0.021 0.000 2.156 28 E HA 0.400 4.750 4.350 0.000 0.000 0.279 28 E C -0.625 176.003 176.600 0.047 0.000 0.965 28 E CA -0.438 55.961 56.400 -0.003 0.000 0.789 28 E CB 1.106 30.844 29.700 0.063 0.000 1.098 28 E HN 0.290 nan 8.360 nan 0.000 0.397 29 L N 3.292 124.561 121.223 0.077 0.000 2.350 29 L HA 0.624 4.964 4.340 0.000 0.000 0.260 29 L C -0.670 176.416 176.870 0.359 0.000 1.015 29 L CA -1.171 53.774 54.840 0.174 0.000 0.821 29 L CB 1.225 43.332 42.059 0.080 0.000 1.370 29 L HN 0.493 nan 8.230 nan 0.000 0.416 30 F N -1.242 118.830 119.950 0.204 0.000 2.620 30 F HA 0.879 5.407 4.527 0.000 0.000 0.320 30 F C -0.628 174.989 175.800 -0.305 0.000 1.069 30 F CA -0.670 57.353 58.000 0.037 0.000 0.953 30 F CB 2.137 41.127 39.000 -0.016 0.000 1.322 30 F HN 0.343 nan 8.300 nan 0.000 0.479 31 T N 0.961 115.264 114.554 -0.418 0.000 2.912 31 T HA 0.315 4.665 4.350 0.000 0.000 0.299 31 T C -0.375 174.259 174.700 -0.109 0.000 1.052 31 T CA -0.577 61.105 62.100 -0.695 0.000 0.996 31 T CB 1.050 69.251 68.868 -1.110 0.000 1.070 31 T HN 0.892 nan 8.240 nan 0.000 0.465 32 N N 2.464 121.114 118.700 -0.084 0.000 2.270 32 N HA 0.096 4.836 4.740 0.000 0.000 0.198 32 N C -0.129 175.395 175.510 0.024 0.000 1.117 32 N CA -0.355 52.722 53.050 0.046 0.000 0.845 32 N CB 0.180 38.724 38.487 0.095 0.000 0.980 32 N HN 0.231 nan 8.380 nan 0.000 0.486 33 R N 0.629 121.105 120.500 -0.040 0.000 2.202 33 R HA 0.070 4.410 4.340 0.000 0.000 0.334 33 R C 0.373 176.693 176.300 0.033 0.000 1.036 33 R CA -0.647 55.458 56.100 0.009 0.000 0.878 33 R CB -0.049 30.228 30.300 -0.038 0.000 1.067 33 R HN 0.305 nan 8.270 nan 0.000 0.457 34 W N 5.506 126.785 121.300 -0.034 0.000 2.321 34 W HA -0.222 4.439 4.660 0.002 0.000 0.306 34 W C 0.965 177.451 176.519 -0.055 0.000 1.217 34 W CA 1.491 58.816 57.345 -0.034 0.000 1.257 34 W CB -0.016 29.439 29.460 -0.008 0.000 1.145 34 W HN 0.508 nan 8.180 nan 0.000 0.509 35 N N 0.538 119.082 118.700 -0.259 0.000 2.272 35 N HA -0.174 4.566 4.740 0.000 0.000 0.185 35 N C 1.728 176.971 175.510 -0.445 0.000 1.014 35 N CA 1.734 54.474 53.050 -0.517 0.000 0.870 35 N CB -0.754 37.648 38.487 -0.142 0.000 0.975 35 N HN 0.336 nan 8.380 nan 0.000 0.433 36 L N 0.989 122.042 121.223 -0.282 0.000 2.395 36 L HA -0.062 4.278 4.340 0.000 0.000 0.218 36 L C 2.250 178.932 176.870 -0.312 0.000 1.130 36 L CA 0.422 55.167 54.840 -0.158 0.000 0.826 36 L CB -0.137 41.911 42.059 -0.020 0.000 0.941 36 L HN 0.145 nan 8.230 nan 0.000 0.451 37 Q N -0.259 119.184 119.800 -0.595 0.000 2.020 37 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 37 Q C 2.449 178.071 176.000 -0.629 0.000 0.982 37 Q CA 2.128 57.349 55.803 -0.970 0.000 0.838 37 Q CB -0.200 28.023 28.738 -0.858 0.000 0.899 37 Q HN 0.589 nan 8.270 nan 0.000 0.423 38 S N 0.618 116.022 115.700 -0.492 0.000 2.387 38 S HA -0.058 4.412 4.470 0.000 0.000 0.226 38 S C 2.022 176.502 174.600 -0.201 0.000 1.026 38 S CA 0.630 58.650 58.200 -0.300 0.000 0.972 38 S CB -0.471 62.545 63.200 -0.306 0.000 0.814 38 S HN 0.241 nan 8.310 nan 0.000 0.477 39 L N 0.637 121.734 121.223 -0.211 0.000 2.056 39 L HA 0.009 4.349 4.340 0.000 0.000 0.207 39 L C 2.658 179.550 176.870 0.036 0.000 1.078 39 L CA 1.109 55.851 54.840 -0.163 0.000 0.749 39 L CB -0.676 41.255 42.059 -0.214 0.000 0.901 39 L HN 0.282 nan 8.230 nan 0.000 0.433 40 L N -0.774 120.528 121.223 0.132 0.000 2.056 40 L HA -0.206 4.134 4.340 0.000 0.000 0.207 40 L C 2.550 179.557 176.870 0.229 0.000 1.078 40 L CA 0.680 55.687 54.840 0.279 0.000 0.749 40 L CB -0.358 41.922 42.059 0.369 0.000 0.901 40 L HN 0.210 nan 8.230 nan 0.000 0.433 41 L N -0.631 120.692 121.223 0.168 0.000 2.012 41 L HA -0.216 4.124 4.340 0.000 0.000 0.210 41 L C 2.625 179.552 176.870 0.096 0.000 1.073 41 L CA 1.794 56.734 54.840 0.167 0.000 0.748 41 L CB -0.453 41.683 42.059 0.128 0.000 0.891 41 L HN 0.099 nan 8.230 nan 0.000 0.431 42 S N -0.441 115.283 115.700 0.040 0.000 2.368 42 S HA -0.174 4.296 4.470 0.000 0.000 0.225 42 S C 2.079 176.705 174.600 0.044 0.000 1.030 42 S CA 1.105 59.314 58.200 0.014 0.000 0.999 42 S CB -0.591 62.581 63.200 -0.047 0.000 0.844 42 S HN 0.662 nan 8.310 nan 0.000 0.459 43 A N 1.202 124.077 122.820 0.091 0.000 1.933 43 A HA -0.195 4.125 4.320 0.000 0.000 0.218 43 A C 2.107 179.755 177.584 0.106 0.000 1.175 43 A CA 1.742 53.864 52.037 0.142 0.000 0.628 43 A CB -0.671 18.511 19.000 0.304 0.000 0.814 43 A HN 0.593 nan 8.150 nan 0.000 0.444 44 Q N -0.405 119.461 119.800 0.110 0.000 2.046 44 Q HA -0.121 4.220 4.340 0.000 0.000 0.200 44 Q C 1.938 177.980 176.000 0.069 0.000 0.975 44 Q CA 1.688 57.543 55.803 0.088 0.000 0.836 44 Q CB -0.234 28.571 28.738 0.111 0.000 0.896 44 Q HN 0.673 nan 8.270 nan 0.000 0.428 45 I N 0.816 121.426 120.570 0.067 0.000 2.315 45 I HA -0.207 3.963 4.170 0.000 0.000 0.248 45 I C 2.197 178.337 176.117 0.038 0.000 1.117 45 I CA 1.641 62.971 61.300 0.050 0.000 1.404 45 I CB -0.146 37.879 38.000 0.043 0.000 1.071 45 I HN 0.390 nan 8.210 nan 0.000 0.419 46 T N -2.197 112.378 114.554 0.036 0.000 3.107 46 T HA 0.254 4.604 4.350 0.000 0.000 0.249 46 T C 1.447 176.165 174.700 0.030 0.000 1.096 46 T CA 0.336 62.452 62.100 0.027 0.000 1.012 46 T CB 0.252 69.131 68.868 0.019 0.000 0.977 46 T HN 0.502 nan 8.240 nan 0.000 0.527 47 G N 1.868 110.690 108.800 0.037 0.000 2.198 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 47 G C 0.017 174.937 174.900 0.032 0.000 1.042 47 G CA 0.224 45.342 45.100 0.031 0.000 0.791 47 G HN 0.583 nan 8.290 nan 0.000 0.502 48 M N 0.272 119.902 119.600 0.049 0.000 2.198 48 M HA 0.296 4.776 4.480 0.000 0.000 0.315 48 M C 0.835 177.157 176.300 0.037 0.000 1.134 48 M CA 0.571 55.906 55.300 0.058 0.000 1.171 48 M CB 0.402 33.069 32.600 0.112 0.000 1.413 48 M HN 0.122 nan 8.290 nan 0.000 0.467 49 T N 2.164 116.731 114.554 0.023 0.000 2.771 49 T HA 0.483 4.834 4.350 0.000 0.000 0.291 49 T C -0.391 174.285 174.700 -0.039 0.000 0.954 49 T CA -0.778 61.314 62.100 -0.014 0.000 1.045 49 T CB 0.588 69.445 68.868 -0.019 0.000 0.917 49 T HN 0.531 nan 8.240 nan 0.000 0.484 50 V N 1.368 121.222 119.914 -0.099 0.000 2.815 50 V HA 0.842 4.962 4.120 0.000 0.000 0.314 50 V C -0.254 175.709 176.094 -0.218 0.000 1.064 50 V CA -0.687 61.488 62.300 -0.210 0.000 0.952 50 V CB 2.087 33.720 31.823 -0.317 0.000 1.020 50 V HN 0.753 nan 8.190 nan 0.000 0.439 51 T N 6.020 120.419 114.554 -0.259 0.000 2.791 51 T HA 0.596 4.946 4.350 0.000 0.000 0.288 51 T C -0.331 174.186 174.700 -0.305 0.000 0.999 51 T CA -0.205 61.757 62.100 -0.231 0.000 0.952 51 T CB 0.749 69.519 68.868 -0.164 0.000 0.938 51 T HN 0.600 nan 8.240 nan 0.000 0.444 52 I N 3.724 124.088 120.570 -0.343 0.000 2.342 52 I HA 0.340 4.510 4.170 0.000 0.000 0.291 52 I C 0.490 176.436 176.117 -0.286 0.000 1.010 52 I CA -0.588 60.445 61.300 -0.445 0.000 1.308 52 I CB 0.967 38.559 38.000 -0.680 0.000 1.400 52 I HN 0.437 nan 8.210 nan 0.000 0.488 53 K N 4.215 124.490 120.400 -0.208 0.000 2.265 53 K HA 0.596 4.916 4.320 0.000 0.000 0.267 53 K C -0.260 176.297 176.600 -0.072 0.000 0.994 53 K CA -0.371 55.847 56.287 -0.116 0.000 0.860 53 K CB 1.951 34.408 32.500 -0.072 0.000 1.099 53 K HN 0.667 nan 8.250 nan 0.000 0.448 54 T N 1.086 115.598 114.554 -0.070 0.000 2.827 54 T HA 0.153 4.503 4.350 0.000 0.000 0.328 54 T C -0.290 174.386 174.700 -0.040 0.000 1.598 54 T CA -0.672 61.405 62.100 -0.039 0.000 1.043 54 T CB 1.036 69.884 68.868 -0.033 0.000 1.447 54 T HN 0.603 nan 8.240 nan 0.000 0.491 55 N N 1.191 119.880 118.700 -0.020 0.000 2.409 55 N HA 0.217 4.957 4.740 0.000 0.000 0.179 55 N C 0.979 176.497 175.510 0.015 0.000 1.032 55 N CA 0.645 53.694 53.050 -0.001 0.000 0.898 55 N CB 0.183 38.678 38.487 0.013 0.000 0.971 55 N HN 0.639 nan 8.380 nan 0.000 0.441 56 A N 0.479 123.286 122.820 -0.022 0.000 3.077 56 A HA 0.172 4.492 4.320 0.000 0.000 0.255 56 A C 0.010 177.429 177.584 -0.275 0.000 1.728 56 A CA -0.291 51.703 52.037 -0.072 0.000 1.383 56 A CB -0.760 18.172 19.000 -0.112 0.000 1.097 56 A HN 0.427 nan 8.150 nan 0.000 0.634 57 c N 3.180 121.734 118.600 -0.076 0.000 2.484 57 c HA 0.625 5.195 4.570 0.000 0.000 0.494 57 c C 0.058 174.148 174.090 0.000 0.000 1.052 57 c CA -0.301 55.975 56.329 -0.088 0.000 1.307 57 c CB -2.493 39.994 42.510 -0.039 0.000 1.464 57 c HN 0.873 nan 8.230 nan 0.000 0.564 58 H N 0.503 119.576 119.070 0.005 0.000 3.003 58 H HA 0.440 4.997 4.556 0.000 0.000 0.327 58 H C -0.783 174.566 175.328 0.034 0.000 1.353 58 H CA -0.926 55.131 56.048 0.015 0.000 1.142 58 H CB -0.126 29.649 29.762 0.021 0.000 1.864 58 H HN 0.140 nan 8.280 nan 0.000 0.529 59 N N 0.409 119.220 118.700 0.185 0.000 2.412 59 N HA 0.232 4.972 4.740 0.000 0.000 0.258 59 N C 1.255 176.897 175.510 0.220 0.000 1.236 59 N CA 2.069 55.205 53.050 0.143 0.000 0.882 59 N CB 0.794 39.354 38.487 0.121 0.000 1.066 59 N HN 1.112 nan 8.380 nan 0.000 0.465 60 G N 0.837 109.735 108.800 0.163 0.000 2.179 60 G HA2 -0.227 3.734 3.960 0.000 0.000 0.260 60 G HA3 -0.227 3.734 3.960 0.000 0.000 0.260 60 G C 0.552 175.622 174.900 0.283 0.000 0.977 60 G CA 0.207 45.450 45.100 0.237 0.000 0.641 60 G HN 0.867 nan 8.290 nan 0.000 0.533 61 G N 0.138 108.913 108.800 -0.041 0.000 2.483 61 G HA2 0.653 4.613 3.960 0.000 0.000 0.248 61 G HA3 0.653 4.613 3.960 0.000 0.000 0.248 61 G C 0.664 175.449 174.900 -0.191 0.000 1.248 61 G CA 0.531 45.488 45.100 -0.239 0.000 0.838 61 G HN 1.169 nan 8.290 nan 0.000 0.566 62 G N -0.657 107.916 108.800 -0.379 0.000 2.477 62 G HA2 0.713 4.673 3.960 0.000 0.000 0.304 62 G HA3 0.713 4.673 3.960 0.000 0.000 0.304 62 G C -0.822 173.885 174.900 -0.321 0.000 1.175 62 G CA -0.587 43.996 45.100 -0.862 0.000 0.907 62 G HN 1.044 nan 8.290 nan 0.000 0.509 63 F N -1.501 118.168 119.950 -0.469 0.000 2.668 63 F HA 0.645 5.172 4.527 0.001 0.000 0.309 63 F C 0.261 175.945 175.800 -0.193 0.000 1.117 63 F CA -0.698 57.146 58.000 -0.261 0.000 0.951 63 F CB 1.839 40.712 39.000 -0.212 0.000 1.323 63 F HN 0.468 nan 8.300 nan 0.000 0.451 64 S N -1.545 114.170 115.700 0.025 0.000 2.893 64 S HA 0.396 4.866 4.470 0.000 0.000 0.258 64 S C -0.647 174.020 174.600 0.111 0.000 1.034 64 S CA -0.334 57.849 58.200 -0.029 0.000 1.167 64 S CB -0.253 62.913 63.200 -0.057 0.000 1.137 64 S HN 0.700 nan 8.310 nan 0.000 0.650 65 E N 1.030 121.352 120.200 0.204 0.000 2.234 65 E HA 0.699 5.049 4.350 0.000 0.000 0.266 65 E C -1.605 175.019 176.600 0.039 0.000 0.877 65 E CA -0.827 55.632 56.400 0.099 0.000 0.758 65 E CB 2.590 32.312 29.700 0.037 0.000 1.170 65 E HN 0.148 nan 8.360 nan 0.000 0.415 66 V N 3.503 123.395 119.914 -0.036 0.000 2.932 66 V HA 0.449 4.569 4.120 0.000 0.000 0.307 66 V C -0.677 175.241 176.094 -0.294 0.000 1.147 66 V CA -0.743 61.402 62.300 -0.259 0.000 0.951 66 V CB 1.944 33.516 31.823 -0.419 0.000 1.031 66 V HN 0.606 nan 8.190 nan 0.000 0.426 67 I N 3.662 124.024 120.570 -0.347 0.000 2.404 67 I HA 0.529 4.699 4.170 0.000 0.000 0.293 67 I C -1.105 174.819 176.117 -0.323 0.000 0.992 67 I CA -0.240 60.934 61.300 -0.209 0.000 1.149 67 I CB 1.520 39.454 38.000 -0.110 0.000 1.315 67 I HN 0.437 nan 8.210 nan 0.000 0.446 68 F N 5.494 125.429 119.950 -0.025 0.000 2.436 68 F HA 0.614 5.140 4.527 -0.002 0.000 0.340 68 F C 0.563 176.350 175.800 -0.022 0.000 1.113 68 F CA -0.533 57.453 58.000 -0.024 0.000 1.022 68 F CB 1.198 40.187 39.000 -0.018 0.000 1.128 68 F HN 0.325 nan 8.300 nan 0.000 0.466 69 R N 0.000 120.573 120.500 0.122 0.000 2.786 69 R HA 0.000 4.340 4.340 0.000 0.000 0.208 69 R CA 0.000 56.138 56.100 0.063 0.000 0.921 69 R CB 0.000 30.309 30.300 0.015 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535