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_B 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 0.000 174.688 174.700 -0.020 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 -0.013 0.000 0.000 2 P HA 0.517 nan 4.420 nan 0.000 0.279 2 P C -0.805 176.467 177.300 -0.046 0.000 1.252 2 P CA -0.567 62.515 63.100 -0.030 0.000 0.811 2 P CB 0.489 32.174 31.700 -0.025 0.000 1.035 3 D N 0.006 120.375 120.400 -0.051 0.000 2.455 3 D HA -0.011 4.630 4.640 0.002 0.000 0.241 3 D C 0.816 177.071 176.300 -0.076 0.000 1.138 3 D CA -0.040 53.918 54.000 -0.071 0.000 0.877 3 D CB 0.618 41.379 40.800 -0.065 0.000 1.187 3 D HN 0.381 nan 8.370 nan 0.000 0.451 4 c N 2.644 121.181 118.600 -0.104 0.000 2.374 4 c HA 0.431 5.002 4.570 0.002 0.000 0.412 4 c C 0.221 174.243 174.090 -0.113 0.000 1.421 4 c CA 0.103 56.369 56.329 -0.106 0.000 2.484 4 c CB 0.546 42.977 42.510 -0.133 0.000 2.598 4 c HN 0.426 nan 8.230 nan 0.000 0.584 5 V N 1.299 121.125 119.914 -0.148 0.000 2.969 5 V HA 0.559 4.680 4.120 0.002 0.000 0.304 5 V C -1.259 174.741 176.094 -0.157 0.000 1.192 5 V CA 0.054 62.269 62.300 -0.142 0.000 0.962 5 V CB 2.231 33.966 31.823 -0.148 0.000 1.045 5 V HN 0.474 nan 8.190 nan 0.000 0.428 6 T N 4.503 118.982 114.554 -0.125 0.000 2.812 6 T HA 0.923 5.274 4.350 0.002 0.000 0.282 6 T C -0.049 174.588 174.700 -0.104 0.000 0.990 6 T CA 0.210 62.238 62.100 -0.119 0.000 0.960 6 T CB 1.265 70.078 68.868 -0.091 0.000 0.948 6 T HN 1.507 nan 8.240 nan 0.000 0.438 7 G N 2.094 110.829 108.800 -0.108 0.000 2.321 7 G HA2 0.400 4.361 3.960 0.002 0.000 0.296 7 G HA3 0.400 4.361 3.960 0.002 0.000 0.296 7 G C -1.798 173.051 174.900 -0.085 0.000 1.287 7 G CA -0.956 44.092 45.100 -0.086 0.000 0.846 7 G HN 0.595 nan 8.290 nan 0.000 0.508 8 K N -0.485 119.875 120.400 -0.066 0.000 2.098 8 K HA 0.541 4.862 4.320 0.002 0.000 0.257 8 K C -0.097 176.457 176.600 -0.077 0.000 0.999 8 K CA -0.573 55.682 56.287 -0.053 0.000 0.924 8 K CB 2.015 34.498 32.500 -0.029 0.000 1.028 8 K HN 0.205 nan 8.250 nan 0.000 0.466 9 V N 3.904 123.781 119.914 -0.062 0.000 2.415 9 V HA -0.026 4.095 4.120 0.002 0.000 0.267 9 V C 1.152 177.200 176.094 -0.075 0.000 1.042 9 V CA 0.371 62.620 62.300 -0.085 0.000 1.000 9 V CB 0.282 32.085 31.823 -0.033 0.000 1.015 9 V HN 0.782 nan 8.190 nan 0.000 0.478 10 E N 4.442 124.557 120.200 -0.143 0.000 2.112 10 E HA 0.015 4.366 4.350 0.002 0.000 0.190 10 E C -0.064 176.562 176.600 0.044 0.000 0.979 10 E CA 1.087 57.444 56.400 -0.072 0.000 0.814 10 E CB 0.312 29.943 29.700 -0.114 0.000 0.762 10 E HN 0.850 nan 8.360 nan 0.000 0.460 11 Y N -1.351 118.923 120.300 -0.043 0.000 2.779 11 Y HA 0.452 5.003 4.550 0.001 0.000 0.340 11 Y C -0.871 174.965 175.900 -0.108 0.000 1.252 11 Y CA -1.327 56.741 58.100 -0.053 0.000 1.072 11 Y CB 0.783 39.214 38.460 -0.048 0.000 1.343 11 Y HN -0.122 nan 8.280 nan 0.000 0.450 12 T N -0.636 114.029 114.554 0.184 0.000 2.864 12 T HA 0.780 5.131 4.350 0.002 0.000 0.299 12 T C -1.553 173.042 174.700 -0.176 0.000 1.166 12 T CA -0.982 61.021 62.100 -0.162 0.000 1.007 12 T CB 2.600 71.302 68.868 -0.277 0.000 1.219 12 T HN 0.935 nan 8.240 nan 0.000 0.506 13 K N 0.789 120.881 120.400 -0.513 0.000 2.571 13 K HA 0.427 4.748 4.320 0.002 0.000 0.252 13 K C -2.021 174.364 176.600 -0.358 0.000 0.956 13 K CA -0.684 55.449 56.287 -0.255 0.000 0.822 13 K CB 1.570 34.020 32.500 -0.082 0.000 1.286 13 K HN 0.692 nan 8.250 nan 0.000 0.439 14 Y N 2.649 122.955 120.300 0.010 0.000 2.404 14 Y HA 0.255 4.806 4.550 0.001 0.000 0.344 14 Y C 0.661 176.597 175.900 0.060 0.000 0.995 14 Y CA -0.486 57.682 58.100 0.114 0.000 1.201 14 Y CB 0.699 39.251 38.460 0.154 0.000 1.151 14 Y HN 0.415 nan 8.280 nan 0.000 0.517 15 N N 1.865 120.670 118.700 0.175 0.000 2.463 15 N HA -0.029 4.712 4.740 0.002 0.000 0.270 15 N C 0.795 176.368 175.510 0.105 0.000 1.205 15 N CA -0.217 52.891 53.050 0.097 0.000 0.974 15 N CB 0.936 39.441 38.487 0.029 0.000 1.197 15 N HN 0.721 nan 8.380 nan 0.000 0.504 16 D N 0.309 120.744 120.400 0.058 0.000 2.149 16 D HA -0.186 4.455 4.640 0.002 0.000 0.198 16 D C 0.469 176.798 176.300 0.048 0.000 0.990 16 D CA 1.250 55.279 54.000 0.048 0.000 0.839 16 D CB -0.057 40.757 40.800 0.023 0.000 0.948 16 D HN 0.615 nan 8.370 nan 0.000 0.460 17 D N -0.819 119.601 120.400 0.032 0.000 2.332 17 D HA -0.038 4.603 4.640 0.002 0.000 0.244 17 D C -0.018 176.323 176.300 0.069 0.000 1.136 17 D CA 0.120 54.138 54.000 0.031 0.000 0.884 17 D CB -0.473 40.321 40.800 -0.010 0.000 0.906 17 D HN 0.050 nan 8.370 nan 0.000 0.520 18 D N -0.453 120.011 120.400 0.106 0.000 2.870 18 D HA -0.160 4.481 4.640 0.002 0.000 0.228 18 D C -0.182 176.226 176.300 0.180 0.000 1.147 18 D CA 1.425 55.518 54.000 0.156 0.000 0.757 18 D CB -1.498 39.383 40.800 0.135 0.000 1.091 18 D HN 0.619 nan 8.370 nan 0.000 0.429 19 T N -3.167 111.490 114.554 0.172 0.000 2.938 19 T HA 0.719 5.070 4.350 0.002 0.000 0.285 19 T C -0.403 174.457 174.700 0.267 0.000 1.028 19 T CA -0.933 61.301 62.100 0.223 0.000 1.005 19 T CB 2.140 71.148 68.868 0.233 0.000 1.157 19 T HN 0.038 nan 8.240 nan 0.000 0.550 20 F N 0.628 120.622 119.950 0.073 0.000 2.562 20 F HA 0.551 5.079 4.527 0.001 0.000 0.319 20 F C -0.592 175.238 175.800 0.050 0.000 1.154 20 F CA -0.366 57.614 58.000 -0.033 0.000 0.931 20 F CB 1.954 40.876 39.000 -0.130 0.000 1.198 20 F HN 0.745 nan 8.300 nan 0.000 0.444 21 T N 6.004 120.340 114.554 -0.363 0.000 2.829 21 T HA 0.648 4.999 4.350 0.002 0.000 0.282 21 T C -0.749 173.729 174.700 -0.370 0.000 0.990 21 T CA -0.481 61.518 62.100 -0.168 0.000 1.028 21 T CB 1.366 70.205 68.868 -0.049 0.000 0.951 21 T HN 0.546 nan 8.240 nan 0.000 0.460 22 V N 0.836 120.659 119.914 -0.151 0.000 2.914 22 V HA 0.873 4.994 4.120 0.002 0.000 0.314 22 V C -0.799 175.112 176.094 -0.305 0.000 1.084 22 V CA -1.305 60.856 62.300 -0.231 0.000 0.963 22 V CB 1.968 33.737 31.823 -0.090 0.000 1.025 22 V HN 0.666 nan 8.190 nan 0.000 0.432 23 K N 2.477 122.551 120.400 -0.544 0.000 2.339 23 K HA 0.769 5.090 4.320 0.002 0.000 0.264 23 K C -1.530 174.840 176.600 -0.383 0.000 0.986 23 K CA -0.411 55.541 56.287 -0.559 0.000 0.866 23 K CB 1.574 33.424 32.500 -1.084 0.000 1.103 23 K HN 0.773 nan 8.250 nan 0.000 0.441 24 V N 4.546 124.296 119.914 -0.274 0.000 2.531 24 V HA 0.702 4.823 4.120 0.002 0.000 0.301 24 V C 0.753 176.745 176.094 -0.169 0.000 1.034 24 V CA 0.074 62.245 62.300 -0.216 0.000 0.865 24 V CB 0.839 32.520 31.823 -0.237 0.000 0.995 24 V HN 1.059 nan 8.190 nan 0.000 0.424 25 G N 4.896 113.618 108.800 -0.130 0.000 2.556 25 G HA2 -0.271 3.690 3.960 0.002 0.000 0.283 25 G HA3 -0.271 3.690 3.960 0.002 0.000 0.283 25 G C 0.296 175.147 174.900 -0.081 0.000 1.177 25 G CA 0.607 45.651 45.100 -0.094 0.000 0.978 25 G HN 1.072 nan 8.290 nan 0.000 0.554 26 D N 0.903 121.264 120.400 -0.065 0.000 2.427 26 D HA 0.263 4.904 4.640 0.002 0.000 0.224 26 D C 0.370 176.645 176.300 -0.042 0.000 1.157 26 D CA 0.273 54.248 54.000 -0.042 0.000 0.828 26 D CB 0.251 41.037 40.800 -0.023 0.000 0.974 26 D HN 0.406 nan 8.370 nan 0.000 0.498 27 K N 0.788 121.143 120.400 -0.075 0.000 2.345 27 K HA 0.336 4.657 4.320 0.002 0.000 0.255 27 K C -0.477 176.067 176.600 -0.093 0.000 0.934 27 K CA -0.460 55.787 56.287 -0.067 0.000 0.801 27 K CB 2.513 34.960 32.500 -0.088 0.000 1.137 27 K HN 0.089 nan 8.250 nan 0.000 0.424 28 E N 3.420 123.597 120.200 -0.037 0.000 2.115 28 E HA 0.331 4.682 4.350 0.002 0.000 0.282 28 E C -0.577 176.045 176.600 0.037 0.000 0.987 28 E CA -0.329 56.056 56.400 -0.026 0.000 0.797 28 E CB 0.892 30.616 29.700 0.040 0.000 1.086 28 E HN 0.295 nan 8.360 nan 0.000 0.397 29 L N 3.573 124.825 121.223 0.047 0.000 2.301 29 L HA 0.637 4.978 4.340 0.002 0.000 0.264 29 L C -0.516 176.574 176.870 0.366 0.000 1.016 29 L CA -1.231 53.714 54.840 0.175 0.000 0.821 29 L CB 1.073 43.161 42.059 0.049 0.000 1.346 29 L HN 0.475 nan 8.230 nan 0.000 0.429 30 F N -1.309 118.782 119.950 0.235 0.000 2.588 30 F HA 0.831 5.359 4.527 0.001 0.000 0.314 30 F C -0.598 175.085 175.800 -0.195 0.000 1.069 30 F CA -0.590 57.459 58.000 0.081 0.000 0.931 30 F CB 2.078 41.090 39.000 0.021 0.000 1.260 30 F HN 0.330 nan 8.300 nan 0.000 0.465 31 T N 1.239 115.597 114.554 -0.327 0.000 2.900 31 T HA 0.315 4.666 4.350 0.002 0.000 0.295 31 T C -0.198 174.433 174.700 -0.115 0.000 1.044 31 T CA -0.592 61.115 62.100 -0.655 0.000 0.995 31 T CB 1.096 69.302 68.868 -1.104 0.000 1.072 31 T HN 0.886 nan 8.240 nan 0.000 0.473 32 N N 2.397 121.037 118.700 -0.100 0.000 2.230 32 N HA 0.077 4.818 4.740 0.002 0.000 0.202 32 N C -0.169 175.353 175.510 0.020 0.000 1.119 32 N CA -0.365 52.715 53.050 0.048 0.000 0.851 32 N CB 0.188 38.737 38.487 0.103 0.000 0.990 32 N HN 0.257 nan 8.380 nan 0.000 0.497 33 R N 0.679 121.145 120.500 -0.057 0.000 2.210 33 R HA 0.051 4.392 4.340 0.002 0.000 0.338 33 R C 0.404 176.727 176.300 0.038 0.000 1.062 33 R CA -0.522 55.580 56.100 0.003 0.000 0.902 33 R CB -0.028 30.250 30.300 -0.036 0.000 1.050 33 R HN 0.376 nan 8.270 nan 0.000 0.461 34 W N 5.213 126.483 121.300 -0.049 0.000 2.358 34 W HA -0.180 4.481 4.660 0.001 0.000 0.303 34 W C 1.010 177.478 176.519 -0.085 0.000 1.208 34 W CA 1.177 58.485 57.345 -0.061 0.000 1.274 34 W CB 0.131 29.574 29.460 -0.029 0.000 1.138 34 W HN 0.481 nan 8.180 nan 0.000 0.515 35 N N 0.726 119.697 118.700 0.452 0.000 2.272 35 N HA -0.197 4.544 4.740 0.002 0.000 0.185 35 N C 1.728 177.188 175.510 -0.084 0.000 1.014 35 N CA 1.618 54.866 53.050 0.329 0.000 0.870 35 N CB -0.808 37.850 38.487 0.285 0.000 0.975 35 N HN 0.326 nan 8.380 nan 0.000 0.433 36 L N 0.859 122.013 121.223 -0.115 0.000 2.376 36 L HA -0.087 4.254 4.340 0.002 0.000 0.219 36 L C 2.172 178.884 176.870 -0.264 0.000 1.133 36 L CA 0.582 55.371 54.840 -0.085 0.000 0.816 36 L CB -0.095 41.958 42.059 -0.011 0.000 0.933 36 L HN 0.217 nan 8.230 nan 0.000 0.449 37 Q N -0.549 118.869 119.800 -0.637 0.000 2.050 37 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 37 Q C 2.362 177.956 176.000 -0.676 0.000 0.980 37 Q CA 2.085 57.258 55.803 -1.050 0.000 0.840 37 Q CB -0.130 27.749 28.738 -1.433 0.000 0.898 37 Q HN 0.581 nan 8.270 nan 0.000 0.424 38 S N 0.526 115.849 115.700 -0.629 0.000 2.428 38 S HA -0.033 4.438 4.470 0.002 0.000 0.230 38 S C 1.980 176.467 174.600 -0.187 0.000 1.014 38 S CA 0.529 58.518 58.200 -0.351 0.000 0.957 38 S CB -0.373 62.655 63.200 -0.288 0.000 0.784 38 S HN 0.234 nan 8.310 nan 0.000 0.499 39 L N 0.574 121.697 121.223 -0.168 0.000 2.093 39 L HA 0.041 4.382 4.340 0.002 0.000 0.208 39 L C 2.535 179.421 176.870 0.025 0.000 1.085 39 L CA 1.019 55.777 54.840 -0.136 0.000 0.755 39 L CB -0.607 41.347 42.059 -0.175 0.000 0.904 39 L HN 0.296 nan 8.230 nan 0.000 0.435 40 L N -0.635 120.656 121.223 0.114 0.000 2.156 40 L HA -0.164 4.177 4.340 0.002 0.000 0.208 40 L C 2.476 179.440 176.870 0.157 0.000 1.095 40 L CA 0.832 55.812 54.840 0.233 0.000 0.770 40 L CB -0.264 41.966 42.059 0.286 0.000 0.914 40 L HN 0.256 nan 8.230 nan 0.000 0.439 41 L N -1.079 120.192 121.223 0.080 0.000 2.046 41 L HA -0.194 4.147 4.340 0.002 0.000 0.208 41 L C 2.707 179.611 176.870 0.057 0.000 1.077 41 L CA 1.107 55.998 54.840 0.084 0.000 0.747 41 L CB -0.484 41.603 42.059 0.046 0.000 0.896 41 L HN 0.183 nan 8.230 nan 0.000 0.432 42 S N -0.036 115.675 115.700 0.019 0.000 2.368 42 S HA -0.179 4.292 4.470 0.002 0.000 0.225 42 S C 2.198 176.817 174.600 0.032 0.000 1.030 42 S CA 1.214 59.417 58.200 0.005 0.000 0.999 42 S CB -0.326 62.847 63.200 -0.045 0.000 0.844 42 S HN 0.499 nan 8.310 nan 0.000 0.459 43 A N 1.290 124.154 122.820 0.074 0.000 1.933 43 A HA -0.215 4.106 4.320 0.002 0.000 0.218 43 A C 2.121 179.758 177.584 0.087 0.000 1.175 43 A CA 1.808 53.920 52.037 0.125 0.000 0.628 43 A CB -0.698 18.465 19.000 0.272 0.000 0.814 43 A HN 0.591 nan 8.150 nan 0.000 0.444 44 Q N -0.908 118.942 119.800 0.083 0.000 2.016 44 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 44 Q C 1.936 177.967 176.000 0.052 0.000 0.978 44 Q CA 1.821 57.662 55.803 0.063 0.000 0.833 44 Q CB -0.254 28.530 28.738 0.077 0.000 0.895 44 Q HN 0.536 nan 8.270 nan 0.000 0.427 45 I N 0.874 121.475 120.570 0.051 0.000 2.493 45 I HA -0.181 3.990 4.170 0.002 0.000 0.254 45 I C 1.888 178.024 176.117 0.032 0.000 1.160 45 I CA 1.814 63.139 61.300 0.041 0.000 1.445 45 I CB -0.039 37.985 38.000 0.040 0.000 1.086 45 I HN 0.426 nan 8.210 nan 0.000 0.433 46 T N -2.773 111.800 114.554 0.031 0.000 3.086 46 T HA 0.343 4.694 4.350 0.002 0.000 0.250 46 T C 1.402 176.117 174.700 0.026 0.000 1.074 46 T CA 0.170 62.285 62.100 0.025 0.000 0.988 46 T CB -0.183 68.697 68.868 0.019 0.000 0.988 46 T HN 0.524 nan 8.240 nan 0.000 0.530 47 G N 2.066 110.884 108.800 0.030 0.000 2.246 47 G HA2 -0.252 3.709 3.960 0.002 0.000 0.273 47 G HA3 -0.252 3.709 3.960 0.002 0.000 0.273 47 G C -0.016 174.901 174.900 0.027 0.000 1.055 47 G CA 0.239 45.354 45.100 0.024 0.000 0.851 47 G HN 0.585 nan 8.290 nan 0.000 0.500 48 M N 0.165 119.792 119.600 0.044 0.000 2.198 48 M HA 0.325 4.806 4.480 0.002 0.000 0.315 48 M C 0.818 177.139 176.300 0.035 0.000 1.134 48 M CA 0.407 55.740 55.300 0.055 0.000 1.171 48 M CB 0.536 33.202 32.600 0.110 0.000 1.413 48 M HN 0.124 nan 8.290 nan 0.000 0.467 49 T N 2.162 116.730 114.554 0.023 0.000 2.767 49 T HA 0.492 4.843 4.350 0.002 0.000 0.288 49 T C -0.392 174.285 174.700 -0.038 0.000 0.963 49 T CA -0.777 61.315 62.100 -0.014 0.000 1.019 49 T CB 0.536 69.394 68.868 -0.018 0.000 0.923 49 T HN 0.531 nan 8.240 nan 0.000 0.468 50 V N 1.250 121.102 119.914 -0.102 0.000 2.815 50 V HA 0.857 4.978 4.120 0.002 0.000 0.314 50 V C -0.278 175.683 176.094 -0.221 0.000 1.064 50 V CA -0.711 61.459 62.300 -0.216 0.000 0.952 50 V CB 2.122 33.757 31.823 -0.313 0.000 1.020 50 V HN 0.748 nan 8.190 nan 0.000 0.439 51 T N 5.728 120.126 114.554 -0.261 0.000 2.786 51 T HA 0.627 4.978 4.350 0.002 0.000 0.283 51 T C -0.377 174.149 174.700 -0.290 0.000 0.992 51 T CA -0.208 61.757 62.100 -0.226 0.000 0.954 51 T CB 0.834 69.605 68.868 -0.161 0.000 0.934 51 T HN 0.609 nan 8.240 nan 0.000 0.440 52 I N 3.443 123.823 120.570 -0.317 0.000 2.392 52 I HA 0.414 4.585 4.170 0.002 0.000 0.295 52 I C 0.335 176.294 176.117 -0.263 0.000 0.985 52 I CA -0.742 60.313 61.300 -0.407 0.000 1.221 52 I CB 1.518 39.134 38.000 -0.639 0.000 1.366 52 I HN 0.427 nan 8.210 nan 0.000 0.467 53 K N 3.696 123.985 120.400 -0.186 0.000 2.307 53 K HA 0.620 4.941 4.320 0.002 0.000 0.263 53 K C -0.497 176.068 176.600 -0.059 0.000 0.973 53 K CA -0.438 55.788 56.287 -0.102 0.000 0.846 53 K CB 2.232 34.694 32.500 -0.064 0.000 1.100 53 K HN 0.683 nan 8.250 nan 0.000 0.438 54 T N 0.638 115.154 114.554 -0.064 0.000 2.893 54 T HA 0.100 4.451 4.350 0.002 0.000 0.337 54 T C -0.871 173.799 174.700 -0.050 0.000 1.587 54 T CA -0.776 61.297 62.100 -0.045 0.000 1.066 54 T CB 0.737 69.577 68.868 -0.048 0.000 1.414 54 T HN 0.695 nan 8.240 nan 0.000 0.488 55 N N 1.719 120.399 118.700 -0.034 0.000 2.268 55 N HA 0.312 5.053 4.740 0.002 0.000 0.204 55 N C 0.158 175.662 175.510 -0.009 0.000 1.124 55 N CA 0.029 53.068 53.050 -0.017 0.000 0.838 55 N CB 0.541 39.027 38.487 -0.002 0.000 0.994 55 N HN 0.629 nan 8.380 nan 0.000 0.489 56 A N 0.166 122.949 122.820 -0.062 0.000 3.150 56 A HA 0.297 4.618 4.320 0.002 0.000 0.328 56 A C -0.234 177.138 177.584 -0.353 0.000 1.104 56 A CA -0.668 51.281 52.037 -0.146 0.000 0.937 56 A CB -0.791 18.120 19.000 -0.149 0.000 1.073 56 A HN 0.405 nan 8.150 nan 0.000 0.497 57 c N 3.174 121.686 118.600 -0.148 0.000 2.615 57 c HA 0.614 5.185 4.570 0.002 0.000 0.503 57 c C 0.097 174.164 174.090 -0.038 0.000 1.039 57 c CA -0.079 56.178 56.329 -0.120 0.000 1.226 57 c CB -2.523 39.955 42.510 -0.053 0.000 1.447 57 c HN 0.852 nan 8.230 nan 0.000 0.572 58 H N 0.344 119.418 119.070 0.007 0.000 3.014 58 H HA 0.447 5.004 4.556 0.002 0.000 0.337 58 H C -0.746 174.602 175.328 0.033 0.000 1.320 58 H CA -0.953 55.104 56.048 0.014 0.000 1.128 58 H CB -0.231 29.544 29.762 0.021 0.000 1.862 58 H HN 0.099 nan 8.280 nan 0.000 0.536 59 N N 0.403 119.239 118.700 0.226 0.000 2.357 59 N HA 0.255 4.996 4.740 0.002 0.000 0.257 59 N C 1.338 177.013 175.510 0.274 0.000 1.250 59 N CA 2.136 55.291 53.050 0.175 0.000 0.862 59 N CB 0.578 39.140 38.487 0.126 0.000 1.066 59 N HN 1.136 nan 8.380 nan 0.000 0.468 60 G N 0.624 109.546 108.800 0.203 0.000 2.159 60 G HA2 -0.208 3.753 3.960 0.002 0.000 0.256 60 G HA3 -0.208 3.753 3.960 0.002 0.000 0.256 60 G C 0.529 175.645 174.900 0.361 0.000 0.977 60 G CA 0.183 45.436 45.100 0.255 0.000 0.652 60 G HN 0.870 nan 8.290 nan 0.000 0.531 61 G N -0.052 108.821 108.800 0.121 0.000 2.476 61 G HA2 0.682 4.643 3.960 0.002 0.000 0.269 61 G HA3 0.682 4.643 3.960 0.002 0.000 0.269 61 G C 0.600 175.474 174.900 -0.044 0.000 1.195 61 G CA 0.443 45.504 45.100 -0.065 0.000 0.843 61 G HN 1.153 nan 8.290 nan 0.000 0.545 62 G N -0.725 107.885 108.800 -0.317 0.000 2.451 62 G HA2 0.710 4.671 3.960 0.002 0.000 0.303 62 G HA3 0.710 4.671 3.960 0.002 0.000 0.303 62 G C -0.844 173.859 174.900 -0.329 0.000 1.166 62 G CA -0.583 43.957 45.100 -0.933 0.000 0.884 62 G HN 0.978 nan 8.290 nan 0.000 0.514 63 F N -1.295 118.369 119.950 -0.476 0.000 2.645 63 F HA 0.679 5.207 4.527 0.001 0.000 0.310 63 F C 0.279 175.960 175.800 -0.200 0.000 1.102 63 F CA -0.838 57.004 58.000 -0.265 0.000 0.952 63 F CB 1.950 40.825 39.000 -0.210 0.000 1.326 63 F HN 0.482 nan 8.300 nan 0.000 0.456 64 S N -1.593 114.083 115.700 -0.040 0.000 2.893 64 S HA 0.416 4.887 4.470 0.002 0.000 0.258 64 S C -0.758 173.883 174.600 0.069 0.000 1.034 64 S CA -0.326 57.820 58.200 -0.090 0.000 1.167 64 S CB -0.435 62.709 63.200 -0.094 0.000 1.137 64 S HN 0.711 nan 8.310 nan 0.000 0.650 65 E N 0.821 121.128 120.200 0.178 0.000 2.256 65 E HA 0.724 5.075 4.350 0.002 0.000 0.268 65 E C -1.593 175.039 176.600 0.053 0.000 0.877 65 E CA -0.881 55.579 56.400 0.100 0.000 0.757 65 E CB 2.651 32.375 29.700 0.040 0.000 1.183 65 E HN 0.151 nan 8.360 nan 0.000 0.418 66 V N 3.287 123.183 119.914 -0.030 0.000 2.932 66 V HA 0.458 4.579 4.120 0.002 0.000 0.307 66 V C -0.748 175.163 176.094 -0.305 0.000 1.147 66 V CA -0.730 61.416 62.300 -0.256 0.000 0.951 66 V CB 1.988 33.557 31.823 -0.423 0.000 1.031 66 V HN 0.611 nan 8.190 nan 0.000 0.426 67 I N 3.460 123.807 120.570 -0.372 0.000 2.404 67 I HA 0.530 4.701 4.170 0.002 0.000 0.293 67 I C -1.196 174.697 176.117 -0.373 0.000 0.992 67 I CA -0.281 60.879 61.300 -0.233 0.000 1.149 67 I CB 1.623 39.553 38.000 -0.116 0.000 1.315 67 I HN 0.441 nan 8.210 nan 0.000 0.446 68 F N 5.484 125.423 119.950 -0.017 0.000 2.427 68 F HA 0.611 5.139 4.527 0.002 0.000 0.346 68 F C 0.528 176.318 175.800 -0.016 0.000 1.120 68 F CA -0.561 57.429 58.000 -0.017 0.000 1.033 68 F CB 1.168 40.162 39.000 -0.010 0.000 1.126 68 F HN 0.317 nan 8.300 nan 0.000 0.462 69 R N 0.000 120.578 120.500 0.130 0.000 2.786 69 R HA 0.000 4.341 4.340 0.002 0.000 0.208 69 R CA 0.000 56.143 56.100 0.072 0.000 0.921 69 R CB 0.000 30.315 30.300 0.024 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535