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 1dm0_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 0.000 174.690 174.700 -0.017 0.000 0.000 1 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 2 P HA 0.253 nan 4.420 nan 0.000 0.269 2 P C -0.356 176.925 177.300 -0.032 0.000 1.217 2 P CA -0.136 62.952 63.100 -0.020 0.000 0.783 2 P CB 0.569 32.260 31.700 -0.015 0.000 0.898 3 D N -0.370 120.007 120.400 -0.038 0.000 2.361 3 D HA 0.082 4.721 4.640 -0.002 0.000 0.239 3 D C 0.905 177.172 176.300 -0.055 0.000 1.200 3 D CA -0.045 53.922 54.000 -0.054 0.000 0.915 3 D CB 0.345 41.114 40.800 -0.051 0.000 1.170 3 D HN 0.472 nan 8.370 nan 0.000 0.444 4 c N 0.213 118.767 118.600 -0.077 0.000 4.263 4 c HA 0.477 5.045 4.570 -0.002 0.000 0.563 4 c C -0.555 173.481 174.090 -0.091 0.000 1.346 4 c CA 0.023 56.308 56.329 -0.074 0.000 2.528 4 c CB 0.284 42.749 42.510 -0.074 0.000 3.692 4 c HN 0.365 nan 8.230 nan 0.000 0.515 5 V N 1.332 121.173 119.914 -0.122 0.000 3.077 5 V HA 0.672 4.791 4.120 -0.002 0.000 0.299 5 V C -1.445 174.568 176.094 -0.135 0.000 1.276 5 V CA 0.294 62.519 62.300 -0.124 0.000 0.993 5 V CB 2.215 33.946 31.823 -0.154 0.000 1.076 5 V HN 0.421 nan 8.190 nan 0.000 0.434 6 T N 3.804 118.293 114.554 -0.108 0.000 3.032 6 T HA 0.902 5.251 4.350 -0.002 0.000 0.312 6 T C -0.244 174.407 174.700 -0.081 0.000 1.078 6 T CA 0.165 62.205 62.100 -0.100 0.000 1.028 6 T CB 1.350 70.169 68.868 -0.082 0.000 1.091 6 T HN 1.709 nan 8.240 nan 0.000 0.457 7 G N 2.194 110.946 108.800 -0.079 0.000 2.345 7 G HA2 0.380 4.339 3.960 -0.002 0.000 0.285 7 G HA3 0.380 4.339 3.960 -0.002 0.000 0.285 7 G C -1.937 172.931 174.900 -0.052 0.000 1.297 7 G CA -0.960 44.105 45.100 -0.058 0.000 0.875 7 G HN 0.795 nan 8.290 nan 0.000 0.506 8 K N -0.174 120.205 120.400 -0.034 0.000 2.138 8 K HA 0.711 5.030 4.320 -0.002 0.000 0.263 8 K C -0.062 176.522 176.600 -0.028 0.000 0.965 8 K CA -0.776 55.500 56.287 -0.017 0.000 0.868 8 K CB 2.372 34.875 32.500 0.004 0.000 1.083 8 K HN 0.385 nan 8.250 nan 0.000 0.443 9 V N 3.119 123.025 119.914 -0.014 0.000 2.557 9 V HA -0.100 4.019 4.120 -0.002 0.000 0.301 9 V C 1.737 177.812 176.094 -0.031 0.000 1.026 9 V CA 0.367 62.647 62.300 -0.033 0.000 1.137 9 V CB 0.291 32.127 31.823 0.022 0.000 0.917 9 V HN 1.059 nan 8.190 nan 0.000 0.484 10 E N 4.467 124.611 120.200 -0.093 0.000 2.021 10 E HA -0.018 4.331 4.350 -0.002 0.000 0.189 10 E C 0.110 176.745 176.600 0.058 0.000 0.980 10 E CA 0.997 57.373 56.400 -0.040 0.000 0.803 10 E CB 0.289 29.937 29.700 -0.086 0.000 0.766 10 E HN 0.830 nan 8.360 nan 0.000 0.449 11 Y N -1.615 118.686 120.300 0.001 0.000 2.609 11 Y HA 0.542 5.091 4.550 -0.002 0.000 0.336 11 Y C -1.208 174.677 175.900 -0.026 0.000 1.129 11 Y CA -1.049 57.050 58.100 -0.002 0.000 1.040 11 Y CB 0.944 39.397 38.460 -0.012 0.000 1.310 11 Y HN -0.094 nan 8.280 nan 0.000 0.460 12 T N 0.159 114.796 114.554 0.139 0.000 2.908 12 T HA 0.745 5.093 4.350 -0.002 0.000 0.290 12 T C -1.246 173.407 174.700 -0.079 0.000 1.034 12 T CA -0.970 61.069 62.100 -0.101 0.000 1.010 12 T CB 2.347 71.240 68.868 0.042 0.000 1.068 12 T HN 0.962 nan 8.240 nan 0.000 0.481 13 K N 0.942 121.101 120.400 -0.402 0.000 2.553 13 K HA 0.447 4.766 4.320 -0.002 0.000 0.250 13 K C -2.182 174.268 176.600 -0.251 0.000 0.953 13 K CA -0.891 55.300 56.287 -0.161 0.000 0.800 13 K CB 1.918 34.430 32.500 0.020 0.000 1.243 13 K HN 0.734 nan 8.250 nan 0.000 0.435 14 Y N 4.183 124.421 120.300 -0.103 0.000 2.326 14 Y HA 0.407 4.956 4.550 -0.003 0.000 0.337 14 Y C -0.573 175.342 175.900 0.025 0.000 1.023 14 Y CA -0.270 57.863 58.100 0.054 0.000 1.143 14 Y CB 0.922 39.500 38.460 0.196 0.000 1.183 14 Y HN 0.635 nan 8.280 nan 0.000 0.485 15 N N 4.157 122.821 118.700 -0.062 0.000 2.485 15 N HA 0.021 4.760 4.740 -0.002 0.000 0.280 15 N C 0.455 175.989 175.510 0.040 0.000 1.205 15 N CA -0.439 52.604 53.050 -0.012 0.000 0.959 15 N CB 0.886 39.302 38.487 -0.118 0.000 1.206 15 N HN 0.801 nan 8.380 nan 0.000 0.545 16 D N 0.397 120.831 120.400 0.057 0.000 2.271 16 D HA -0.181 4.457 4.640 -0.002 0.000 0.207 16 D C 0.149 176.476 176.300 0.045 0.000 0.983 16 D CA 1.200 55.243 54.000 0.072 0.000 0.878 16 D CB 0.116 40.935 40.800 0.032 0.000 0.920 16 D HN 0.610 nan 8.370 nan 0.000 0.479 17 D N -1.403 118.978 120.400 -0.030 0.000 2.368 17 D HA 0.020 4.659 4.640 -0.002 0.000 0.218 17 D C -0.103 176.156 176.300 -0.068 0.000 1.112 17 D CA -0.185 53.792 54.000 -0.038 0.000 0.834 17 D CB 0.144 40.894 40.800 -0.084 0.000 0.953 17 D HN -0.166 nan 8.370 nan 0.000 0.505 18 D N -0.524 119.797 120.400 -0.132 0.000 3.041 18 D HA -0.151 4.488 4.640 -0.002 0.000 0.220 18 D C -0.338 175.608 176.300 -0.589 0.000 1.157 18 D CA 1.546 55.369 54.000 -0.296 0.000 0.876 18 D CB -1.888 39.036 40.800 0.207 0.000 1.107 18 D HN 0.584 nan 8.370 nan 0.000 0.422 19 T N -2.804 111.469 114.554 -0.469 0.000 2.952 19 T HA 0.682 5.030 4.350 -0.002 0.000 0.286 19 T C -0.331 174.213 174.700 -0.259 0.000 1.024 19 T CA -0.937 60.967 62.100 -0.327 0.000 1.029 19 T CB 2.105 70.882 68.868 -0.151 0.000 1.094 19 T HN 0.044 nan 8.240 nan 0.000 0.515 20 F N 0.907 120.720 119.950 -0.229 0.000 2.477 20 F HA 0.533 5.059 4.527 -0.002 0.000 0.335 20 F C -0.201 175.635 175.800 0.061 0.000 1.130 20 F CA -0.419 57.513 58.000 -0.115 0.000 0.948 20 F CB 1.864 40.798 39.000 -0.109 0.000 1.154 20 F HN 0.699 nan 8.300 nan 0.000 0.439 21 T N 5.435 119.838 114.554 -0.251 0.000 2.875 21 T HA 0.633 4.982 4.350 -0.002 0.000 0.284 21 T C -0.947 173.627 174.700 -0.209 0.000 0.995 21 T CA -0.464 61.591 62.100 -0.074 0.000 1.060 21 T CB 1.464 70.320 68.868 -0.020 0.000 0.967 21 T HN 0.323 nan 8.240 nan 0.000 0.476 22 V N 3.542 123.426 119.914 -0.049 0.000 2.531 22 V HA 0.488 4.607 4.120 -0.002 0.000 0.301 22 V C -0.201 175.714 176.094 -0.299 0.000 1.034 22 V CA -0.996 61.216 62.300 -0.146 0.000 0.865 22 V CB 1.861 33.691 31.823 0.012 0.000 0.995 22 V HN 0.777 nan 8.190 nan 0.000 0.424 23 K N 4.225 124.295 120.400 -0.549 0.000 2.334 23 K HA 0.717 5.036 4.320 -0.002 0.000 0.265 23 K C -1.588 174.808 176.600 -0.341 0.000 1.039 23 K CA -0.290 55.683 56.287 -0.525 0.000 0.920 23 K CB 1.556 33.485 32.500 -0.951 0.000 1.160 23 K HN 0.464 nan 8.250 nan 0.000 0.451 24 V N 4.558 124.328 119.914 -0.240 0.000 2.604 24 V HA 0.601 4.720 4.120 -0.002 0.000 0.305 24 V C 0.780 176.790 176.094 -0.141 0.000 1.043 24 V CA 0.523 62.715 62.300 -0.180 0.000 0.888 24 V CB 1.139 32.843 31.823 -0.198 0.000 0.995 24 V HN 1.138 nan 8.190 nan 0.000 0.429 25 G N 5.045 113.785 108.800 -0.100 0.000 2.591 25 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.298 25 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.298 25 G C 0.400 175.265 174.900 -0.058 0.000 1.195 25 G CA 0.745 45.803 45.100 -0.072 0.000 0.989 25 G HN 1.006 nan 8.290 nan 0.000 0.551 26 D N 0.151 120.522 120.400 -0.048 0.000 2.474 26 D HA 0.255 4.894 4.640 -0.002 0.000 0.213 26 D C 0.834 177.114 176.300 -0.034 0.000 1.120 26 D CA 0.078 54.061 54.000 -0.028 0.000 0.836 26 D CB 0.177 40.970 40.800 -0.012 0.000 1.019 26 D HN 0.285 nan 8.370 nan 0.000 0.507 27 K N 1.133 121.497 120.400 -0.059 0.000 2.295 27 K HA 0.217 4.536 4.320 -0.002 0.000 0.270 27 K C 0.048 176.595 176.600 -0.088 0.000 1.011 27 K CA -0.032 56.215 56.287 -0.067 0.000 0.953 27 K CB 0.686 33.124 32.500 -0.102 0.000 0.956 27 K HN 0.126 nan 8.250 nan 0.000 0.477 28 E N 3.778 123.941 120.200 -0.063 0.000 3.374 28 E HA 0.142 4.491 4.350 -0.002 0.000 0.223 28 E C -0.658 175.928 176.600 -0.023 0.000 1.210 28 E CA -0.177 56.184 56.400 -0.066 0.000 0.987 28 E CB 0.122 29.817 29.700 -0.008 0.000 1.322 28 E HN 0.379 nan 8.360 nan 0.000 0.404 29 L N 1.876 123.074 121.223 -0.042 0.000 2.490 29 L HA 0.561 4.900 4.340 -0.002 0.000 0.245 29 L C 0.193 177.223 176.870 0.267 0.000 1.185 29 L CA -0.680 54.201 54.840 0.068 0.000 0.813 29 L CB 0.147 42.203 42.059 -0.004 0.000 1.233 29 L HN 0.290 nan 8.230 nan 0.000 0.489 30 F N -2.404 117.666 119.950 0.201 0.000 2.685 30 F HA 0.809 5.335 4.527 -0.002 0.000 0.315 30 F C -0.628 175.081 175.800 -0.151 0.000 1.126 30 F CA -0.639 57.425 58.000 0.108 0.000 0.950 30 F CB 1.854 40.834 39.000 -0.033 0.000 1.360 30 F HN 0.416 nan 8.300 nan 0.000 0.469 31 T N 0.717 114.930 114.554 -0.568 0.000 2.883 31 T HA 0.433 4.782 4.350 -0.002 0.000 0.301 31 T C -1.126 173.352 174.700 -0.370 0.000 1.158 31 T CA -0.515 61.036 62.100 -0.915 0.000 1.007 31 T CB 1.276 69.391 68.868 -1.254 0.000 1.186 31 T HN 1.005 nan 8.240 nan 0.000 0.499 32 N N 1.524 120.001 118.700 -0.371 0.000 2.433 32 N HA 0.179 4.918 4.740 -0.002 0.000 0.270 32 N C -0.703 174.563 175.510 -0.406 0.000 1.354 32 N CA -0.630 52.227 53.050 -0.320 0.000 0.889 32 N CB 0.327 38.732 38.487 -0.136 0.000 1.285 32 N HN 0.268 nan 8.380 nan 0.000 0.503 33 R N 0.532 120.809 120.500 -0.371 0.000 2.215 33 R HA 0.196 4.535 4.340 -0.002 0.000 0.337 33 R C 0.132 176.302 176.300 -0.216 0.000 1.010 33 R CA -0.586 55.382 56.100 -0.219 0.000 0.871 33 R CB -0.115 30.093 30.300 -0.153 0.000 1.134 33 R HN 0.247 nan 8.270 nan 0.000 0.477 34 W N 2.158 123.431 121.300 -0.045 0.000 2.304 34 W HA -0.226 4.435 4.660 0.001 0.000 0.315 34 W C 1.616 178.099 176.519 -0.060 0.000 1.233 34 W CA 1.341 58.662 57.345 -0.039 0.000 1.261 34 W CB -0.415 29.038 29.460 -0.013 0.000 1.150 34 W HN 0.549 nan 8.180 nan 0.000 0.494 35 N N 0.421 119.214 118.700 0.155 0.000 2.272 35 N HA -0.160 4.579 4.740 -0.002 0.000 0.185 35 N C 1.637 177.154 175.510 0.012 0.000 1.014 35 N CA 1.371 54.465 53.050 0.073 0.000 0.870 35 N CB -0.855 37.670 38.487 0.063 0.000 0.975 35 N HN 0.289 nan 8.380 nan 0.000 0.433 36 L N 1.205 122.414 121.223 -0.023 0.000 2.201 36 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 36 L C 2.618 179.413 176.870 -0.125 0.000 1.105 36 L CA 0.861 55.694 54.840 -0.012 0.000 0.775 36 L CB -0.237 41.811 42.059 -0.019 0.000 0.913 36 L HN 0.157 nan 8.230 nan 0.000 0.440 37 Q N -0.840 118.782 119.800 -0.296 0.000 1.927 37 Q HA -0.266 4.073 4.340 -0.002 0.000 0.210 37 Q C 2.382 178.076 176.000 -0.510 0.000 1.001 37 Q CA 2.323 57.689 55.803 -0.729 0.000 0.862 37 Q CB -0.327 28.109 28.738 -0.504 0.000 0.934 37 Q HN 0.326 nan 8.270 nan 0.000 0.420 38 S N 0.259 115.826 115.700 -0.222 0.000 2.389 38 S HA -0.229 4.240 4.470 -0.002 0.000 0.229 38 S C 1.915 176.459 174.600 -0.093 0.000 1.048 38 S CA 1.647 59.778 58.200 -0.114 0.000 1.117 38 S CB -0.604 62.563 63.200 -0.056 0.000 1.020 38 S HN 0.283 nan 8.310 nan 0.000 0.430 39 L N 0.781 121.951 121.223 -0.088 0.000 2.021 39 L HA -0.213 4.125 4.340 -0.002 0.000 0.215 39 L C 2.420 179.270 176.870 -0.033 0.000 1.074 39 L CA 1.476 56.242 54.840 -0.122 0.000 0.760 39 L CB -0.782 41.187 42.059 -0.150 0.000 0.889 39 L HN 0.346 nan 8.230 nan 0.000 0.433 40 L N -0.829 120.452 121.223 0.097 0.000 2.083 40 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 40 L C 2.562 179.549 176.870 0.195 0.000 1.083 40 L CA 0.736 55.724 54.840 0.246 0.000 0.752 40 L CB -0.398 41.872 42.059 0.352 0.000 0.899 40 L HN 0.227 nan 8.230 nan 0.000 0.433 41 L N -0.697 120.598 121.223 0.120 0.000 2.083 41 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 41 L C 2.595 179.520 176.870 0.093 0.000 1.083 41 L CA 1.640 56.573 54.840 0.156 0.000 0.752 41 L CB -0.286 41.847 42.059 0.123 0.000 0.899 41 L HN 0.145 nan 8.230 nan 0.000 0.433 42 S N -0.246 115.475 115.700 0.034 0.000 2.383 42 S HA -0.106 4.363 4.470 -0.002 0.000 0.227 42 S C 2.077 176.687 174.600 0.016 0.000 1.026 42 S CA 0.973 59.175 58.200 0.002 0.000 0.981 42 S CB -0.607 62.560 63.200 -0.055 0.000 0.818 42 S HN 0.614 nan 8.310 nan 0.000 0.472 43 A N 1.360 124.207 122.820 0.046 0.000 1.968 43 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 43 A C 2.149 179.799 177.584 0.108 0.000 1.169 43 A CA 1.354 53.455 52.037 0.107 0.000 0.638 43 A CB -0.547 18.621 19.000 0.280 0.000 0.812 43 A HN 0.554 nan 8.150 nan 0.000 0.446 44 Q N -0.260 119.610 119.800 0.117 0.000 2.096 44 Q HA -0.052 4.287 4.340 -0.002 0.000 0.197 44 Q C 1.876 177.924 176.000 0.079 0.000 0.964 44 Q CA 1.264 57.128 55.803 0.103 0.000 0.838 44 Q CB -0.191 28.625 28.738 0.130 0.000 0.906 44 Q HN 0.667 nan 8.270 nan 0.000 0.444 45 I N 1.159 121.773 120.570 0.073 0.000 2.394 45 I HA -0.183 3.986 4.170 -0.002 0.000 0.251 45 I C 1.888 178.030 176.117 0.042 0.000 1.136 45 I CA 1.619 62.952 61.300 0.055 0.000 1.425 45 I CB -0.324 37.705 38.000 0.048 0.000 1.079 45 I HN 0.354 nan 8.210 nan 0.000 0.425 46 T N -1.886 112.691 114.554 0.039 0.000 3.144 46 T HA 0.271 4.620 4.350 -0.002 0.000 0.249 46 T C 1.453 176.173 174.700 0.035 0.000 1.089 46 T CA 0.339 62.456 62.100 0.030 0.000 0.989 46 T CB 0.223 69.102 68.868 0.019 0.000 0.992 46 T HN 0.509 nan 8.240 nan 0.000 0.540 47 G N 1.732 110.557 108.800 0.042 0.000 2.198 47 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.260 47 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.260 47 G C 0.072 174.998 174.900 0.043 0.000 1.025 47 G CA 0.380 45.503 45.100 0.039 0.000 0.769 47 G HN 0.576 nan 8.290 nan 0.000 0.507 48 M N 0.207 119.844 119.600 0.062 0.000 2.207 48 M HA 0.300 4.779 4.480 -0.002 0.000 0.311 48 M C 0.832 177.169 176.300 0.062 0.000 1.127 48 M CA 0.831 56.176 55.300 0.076 0.000 1.181 48 M CB 0.371 33.051 32.600 0.133 0.000 1.409 48 M HN 0.145 nan 8.290 nan 0.000 0.461 49 T N 1.996 116.578 114.554 0.048 0.000 2.771 49 T HA 0.540 4.889 4.350 -0.002 0.000 0.281 49 T C -0.489 174.208 174.700 -0.005 0.000 0.982 49 T CA -0.875 61.232 62.100 0.011 0.000 0.978 49 T CB 0.638 69.505 68.868 -0.001 0.000 0.930 49 T HN 0.505 nan 8.240 nan 0.000 0.447 50 V N 1.052 120.935 119.914 -0.052 0.000 2.769 50 V HA 0.872 4.991 4.120 -0.002 0.000 0.312 50 V C -0.163 175.826 176.094 -0.175 0.000 1.058 50 V CA -0.761 61.455 62.300 -0.139 0.000 0.952 50 V CB 1.844 33.558 31.823 -0.181 0.000 1.019 50 V HN 0.802 nan 8.190 nan 0.000 0.445 51 T N 3.965 118.385 114.554 -0.222 0.000 2.824 51 T HA 0.693 5.042 4.350 -0.002 0.000 0.282 51 T C -0.530 174.017 174.700 -0.254 0.000 0.993 51 T CA -0.034 61.949 62.100 -0.196 0.000 0.967 51 T CB 1.297 70.079 68.868 -0.144 0.000 0.960 51 T HN 0.627 nan 8.240 nan 0.000 0.441 52 I N 3.255 123.664 120.570 -0.269 0.000 2.339 52 I HA 0.322 4.491 4.170 -0.002 0.000 0.290 52 I C 0.043 176.038 176.117 -0.203 0.000 0.994 52 I CA -0.575 60.527 61.300 -0.330 0.000 1.191 52 I CB 1.136 38.812 38.000 -0.539 0.000 1.343 52 I HN 0.340 nan 8.210 nan 0.000 0.458 53 K N 4.737 125.059 120.400 -0.130 0.000 2.281 53 K HA 0.506 4.825 4.320 -0.002 0.000 0.272 53 K C -0.400 176.174 176.600 -0.044 0.000 1.048 53 K CA -0.367 55.873 56.287 -0.078 0.000 0.898 53 K CB 1.565 34.032 32.500 -0.055 0.000 1.128 53 K HN 0.459 nan 8.250 nan 0.000 0.460 54 T N 1.014 115.540 114.554 -0.045 0.000 2.896 54 T HA 0.235 4.584 4.350 -0.002 0.000 0.297 54 T C 0.290 174.985 174.700 -0.009 0.000 1.108 54 T CA -0.649 61.441 62.100 -0.018 0.000 1.004 54 T CB 1.353 70.211 68.868 -0.017 0.000 1.159 54 T HN 0.585 nan 8.240 nan 0.000 0.499 55 N N 0.866 119.569 118.700 0.005 0.000 2.368 55 N HA 0.233 4.972 4.740 -0.002 0.000 0.176 55 N C 0.820 176.366 175.510 0.061 0.000 1.021 55 N CA 0.257 53.321 53.050 0.023 0.000 0.888 55 N CB 0.213 38.711 38.487 0.019 0.000 0.995 55 N HN 0.597 nan 8.380 nan 0.000 0.437 56 A N 0.595 123.453 122.820 0.063 0.000 3.202 56 A HA 0.191 4.510 4.320 -0.002 0.000 0.258 56 A C -0.133 177.469 177.584 0.030 0.000 1.572 56 A CA -0.307 51.817 52.037 0.145 0.000 1.241 56 A CB -0.698 18.359 19.000 0.096 0.000 1.127 56 A HN 0.413 nan 8.150 nan 0.000 0.648 57 c N 3.115 121.788 118.600 0.122 0.000 2.365 57 c HA 0.596 5.165 4.570 -0.002 0.000 0.412 57 c C 0.059 174.220 174.090 0.119 0.000 1.023 57 c CA -0.048 56.302 56.329 0.034 0.000 1.287 57 c CB -2.570 39.959 42.510 0.032 0.000 1.675 57 c HN 0.878 nan 8.230 nan 0.000 0.520 58 H N 0.782 119.852 119.070 0.000 0.000 3.005 58 H HA 0.351 4.905 4.556 -0.002 0.000 0.311 58 H C -0.697 174.646 175.328 0.024 0.000 1.366 58 H CA -0.898 55.154 56.048 0.006 0.000 1.210 58 H CB -0.403 29.367 29.762 0.012 0.000 1.894 58 H HN 0.203 nan 8.280 nan 0.000 0.520 59 N N 0.382 119.123 118.700 0.068 0.000 2.219 59 N HA 0.284 5.023 4.740 -0.002 0.000 0.263 59 N C 1.439 176.969 175.510 0.033 0.000 1.269 59 N CA 2.690 55.763 53.050 0.038 0.000 0.831 59 N CB 0.329 38.865 38.487 0.082 0.000 1.059 59 N HN 1.143 nan 8.380 nan 0.000 0.475 60 G N 0.328 109.133 108.800 0.008 0.000 2.176 60 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.253 60 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.253 60 G C 0.619 175.529 174.900 0.018 0.000 0.979 60 G CA 0.099 45.240 45.100 0.068 0.000 0.641 60 G HN 0.905 nan 8.290 nan 0.000 0.530 61 G N -0.064 108.526 108.800 -0.350 0.000 2.732 61 G HA2 0.587 4.546 3.960 -0.002 0.000 0.244 61 G HA3 0.587 4.546 3.960 -0.002 0.000 0.244 61 G C 0.549 175.384 174.900 -0.108 0.000 1.226 61 G CA 0.491 45.344 45.100 -0.412 0.000 0.860 61 G HN 1.410 nan 8.290 nan 0.000 0.583 62 G N -0.827 107.856 108.800 -0.195 0.000 2.513 62 G HA2 0.689 4.648 3.960 -0.002 0.000 0.317 62 G HA3 0.689 4.648 3.960 -0.002 0.000 0.317 62 G C -0.876 173.860 174.900 -0.273 0.000 1.277 62 G CA -0.635 44.128 45.100 -0.562 0.000 0.955 62 G HN 0.874 nan 8.290 nan 0.000 0.484 63 F N 0.039 119.698 119.950 -0.484 0.000 2.654 63 F HA 0.875 5.401 4.527 -0.001 0.000 0.334 63 F C 0.393 176.051 175.800 -0.237 0.000 1.078 63 F CA -1.223 56.607 58.000 -0.285 0.000 0.986 63 F CB 2.133 40.995 39.000 -0.230 0.000 1.362 63 F HN 0.317 nan 8.300 nan 0.000 0.498 64 S N -1.295 114.399 115.700 -0.010 0.000 2.391 64 S HA 0.167 4.636 4.470 -0.002 0.000 0.275 64 S C -0.735 173.883 174.600 0.030 0.000 1.032 64 S CA -0.216 57.915 58.200 -0.114 0.000 1.421 64 S CB 0.027 63.165 63.200 -0.102 0.000 1.176 64 S HN 0.714 nan 8.310 nan 0.000 0.615 65 E N 1.399 121.672 120.200 0.122 0.000 2.187 65 E HA 0.624 4.972 4.350 -0.002 0.000 0.268 65 E C -1.347 175.268 176.600 0.026 0.000 0.896 65 E CA -0.557 55.877 56.400 0.056 0.000 0.766 65 E CB 2.297 32.003 29.700 0.011 0.000 1.142 65 E HN 0.074 nan 8.360 nan 0.000 0.408 66 V N 3.037 122.904 119.914 -0.078 0.000 2.971 66 V HA 0.490 4.609 4.120 -0.002 0.000 0.309 66 V C -0.512 175.338 176.094 -0.406 0.000 1.130 66 V CA -0.897 61.215 62.300 -0.313 0.000 0.964 66 V CB 2.046 33.575 31.823 -0.489 0.000 1.029 66 V HN 0.593 nan 8.190 nan 0.000 0.427 67 I N 2.873 123.178 120.570 -0.442 0.000 2.389 67 I HA 0.482 4.651 4.170 -0.002 0.000 0.288 67 I C -1.317 174.576 176.117 -0.373 0.000 0.999 67 I CA -0.151 60.976 61.300 -0.288 0.000 1.129 67 I CB 1.644 39.557 38.000 -0.145 0.000 1.288 67 I HN 0.475 nan 8.210 nan 0.000 0.444 68 F N 5.801 125.750 119.950 -0.001 0.000 2.385 68 F HA 0.538 5.064 4.527 -0.002 0.000 0.360 68 F C 0.614 176.412 175.800 -0.003 0.000 1.122 68 F CA -0.426 57.573 58.000 -0.001 0.000 1.090 68 F CB 0.977 39.981 39.000 0.007 0.000 1.150 68 F HN 0.417 nan 8.300 nan 0.000 0.472 69 R N 0.000 120.584 120.500 0.140 0.000 2.786 69 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 69 R CA 0.000 56.148 56.100 0.080 0.000 0.921 69 R CB 0.000 30.320 30.300 0.032 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535