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_C 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 -0.012 0.000 0.000 2 P HA 0.401 nan 4.420 nan 0.000 0.274 2 P C -0.567 176.709 177.300 -0.040 0.000 1.231 2 P CA -0.492 62.592 63.100 -0.026 0.000 0.790 2 P CB 0.412 32.100 31.700 -0.020 0.000 0.951 3 D N 0.232 120.605 120.400 -0.046 0.000 2.472 3 D HA -0.046 4.594 4.640 0.000 0.000 0.237 3 D C 0.913 177.171 176.300 -0.069 0.000 1.141 3 D CA 0.055 54.016 54.000 -0.065 0.000 0.875 3 D CB 0.377 41.141 40.800 -0.060 0.000 1.192 3 D HN 0.351 nan 8.370 nan 0.000 0.450 4 c N 2.493 121.035 118.600 -0.096 0.000 2.393 4 c HA 0.424 4.994 4.570 0.000 0.000 0.332 4 c C 0.295 174.323 174.090 -0.102 0.000 1.423 4 c CA 0.120 56.390 56.329 -0.097 0.000 2.097 4 c CB 0.499 42.934 42.510 -0.125 0.000 2.274 4 c HN 0.430 nan 8.230 nan 0.000 0.570 5 V N 1.138 120.971 119.914 -0.135 0.000 2.969 5 V HA 0.544 4.664 4.120 0.000 0.000 0.304 5 V C -1.225 174.785 176.094 -0.140 0.000 1.192 5 V CA 0.027 62.251 62.300 -0.127 0.000 0.962 5 V CB 2.202 33.943 31.823 -0.137 0.000 1.045 5 V HN 0.467 nan 8.190 nan 0.000 0.428 6 T N 4.325 118.814 114.554 -0.108 0.000 2.861 6 T HA 0.950 5.301 4.350 0.000 0.000 0.287 6 T C -0.089 174.561 174.700 -0.083 0.000 1.003 6 T CA 0.168 62.208 62.100 -0.100 0.000 0.977 6 T CB 1.394 70.216 68.868 -0.075 0.000 0.996 6 T HN 1.598 nan 8.240 nan 0.000 0.448 7 G N 1.851 110.602 108.800 -0.081 0.000 2.324 7 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 7 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 7 G C -1.790 173.078 174.900 -0.054 0.000 1.297 7 G CA -0.988 44.076 45.100 -0.061 0.000 0.853 7 G HN 0.623 nan 8.290 nan 0.000 0.535 8 K N -0.505 119.872 120.400 -0.037 0.000 2.126 8 K HA 0.527 4.847 4.320 0.000 0.000 0.257 8 K C -0.012 176.565 176.600 -0.038 0.000 1.007 8 K CA -0.530 55.745 56.287 -0.020 0.000 0.928 8 K CB 1.875 34.373 32.500 -0.004 0.000 1.013 8 K HN 0.238 nan 8.250 nan 0.000 0.473 9 V N 2.974 122.877 119.914 -0.018 0.000 2.427 9 V HA -0.023 4.097 4.120 0.000 0.000 0.268 9 V C 1.507 177.582 176.094 -0.032 0.000 1.046 9 V CA 0.294 62.572 62.300 -0.037 0.000 0.970 9 V CB 0.770 32.604 31.823 0.018 0.000 1.001 9 V HN 0.872 nan 8.190 nan 0.000 0.476 10 E N 4.326 124.469 120.200 -0.095 0.000 2.051 10 E HA -0.037 4.313 4.350 0.000 0.000 0.189 10 E C -0.083 176.558 176.600 0.069 0.000 0.979 10 E CA 1.036 57.412 56.400 -0.040 0.000 0.803 10 E CB 0.367 30.009 29.700 -0.096 0.000 0.761 10 E HN 0.816 nan 8.360 nan 0.000 0.451 11 Y N -2.051 118.249 120.300 0.001 0.000 2.689 11 Y HA 0.479 5.029 4.550 0.000 0.000 0.333 11 Y C -0.791 175.091 175.900 -0.031 0.000 1.208 11 Y CA -1.010 57.088 58.100 -0.005 0.000 1.055 11 Y CB 0.886 39.339 38.460 -0.011 0.000 1.304 11 Y HN -0.143 nan 8.280 nan 0.000 0.455 12 T N -0.675 113.994 114.554 0.192 0.000 2.916 12 T HA 0.726 5.076 4.350 0.000 0.000 0.292 12 T C -1.381 173.292 174.700 -0.046 0.000 1.064 12 T CA -0.999 61.068 62.100 -0.055 0.000 1.011 12 T CB 2.448 71.232 68.868 -0.140 0.000 1.152 12 T HN 0.932 nan 8.240 nan 0.000 0.510 13 K N 0.748 120.951 120.400 -0.329 0.000 2.513 13 K HA 0.411 4.732 4.320 0.000 0.000 0.251 13 K C -2.094 174.392 176.600 -0.190 0.000 0.939 13 K CA -0.873 55.330 56.287 -0.140 0.000 0.793 13 K CB 2.134 34.631 32.500 -0.005 0.000 1.241 13 K HN 0.764 nan 8.250 nan 0.000 0.431 14 Y N 4.050 124.328 120.300 -0.035 0.000 2.327 14 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 14 Y C -0.465 175.471 175.900 0.059 0.000 1.035 14 Y CA -0.166 58.002 58.100 0.114 0.000 1.165 14 Y CB 0.824 39.384 38.460 0.167 0.000 1.181 14 Y HN 0.601 nan 8.280 nan 0.000 0.494 15 N N 3.622 122.146 118.700 -0.293 0.000 2.477 15 N HA 0.056 4.796 4.740 0.000 0.000 0.284 15 N C 0.192 175.623 175.510 -0.132 0.000 1.182 15 N CA -0.359 52.599 53.050 -0.152 0.000 0.949 15 N CB 1.305 39.699 38.487 -0.154 0.000 1.204 15 N HN 0.819 nan 8.380 nan 0.000 0.526 16 D N -0.352 120.034 120.400 -0.022 0.000 2.264 16 D HA -0.134 4.506 4.640 0.000 0.000 0.208 16 D C 0.310 176.623 176.300 0.023 0.000 0.966 16 D CA 0.947 54.969 54.000 0.037 0.000 0.864 16 D CB 0.117 40.934 40.800 0.029 0.000 0.933 16 D HN 0.550 nan 8.370 nan 0.000 0.499 17 D N -1.056 119.326 120.400 -0.031 0.000 2.325 17 D HA -0.016 4.624 4.640 0.000 0.000 0.225 17 D C -0.075 176.243 176.300 0.029 0.000 1.096 17 D CA 0.047 54.049 54.000 0.002 0.000 0.844 17 D CB -0.224 40.559 40.800 -0.028 0.000 0.925 17 D HN 0.100 nan 8.370 nan 0.000 0.513 18 D N -0.162 120.191 120.400 -0.079 0.000 3.068 18 D HA -0.151 4.489 4.640 0.000 0.000 0.218 18 D C 0.050 176.323 176.300 -0.046 0.000 1.145 18 D CA 1.341 55.262 54.000 -0.132 0.000 0.896 18 D CB -2.093 38.856 40.800 0.248 0.000 1.105 18 D HN 0.564 nan 8.370 nan 0.000 0.423 19 T N -2.496 112.004 114.554 -0.090 0.000 2.884 19 T HA 0.659 5.010 4.350 0.000 0.000 0.277 19 T C -0.213 174.507 174.700 0.034 0.000 0.976 19 T CA -0.797 61.348 62.100 0.075 0.000 0.956 19 T CB 2.140 71.097 68.868 0.147 0.000 1.113 19 T HN 0.062 nan 8.240 nan 0.000 0.554 20 F N 0.155 120.123 119.950 0.029 0.000 2.557 20 F HA 0.535 5.062 4.527 0.000 0.000 0.316 20 F C -0.545 175.353 175.800 0.163 0.000 1.141 20 F CA -0.406 57.624 58.000 0.052 0.000 0.922 20 F CB 2.143 41.194 39.000 0.085 0.000 1.194 20 F HN 0.742 nan 8.300 nan 0.000 0.443 21 T N 5.660 120.117 114.554 -0.162 0.000 2.859 21 T HA 0.677 5.028 4.350 0.000 0.000 0.281 21 T C -0.904 173.715 174.700 -0.134 0.000 1.005 21 T CA -0.512 61.586 62.100 -0.003 0.000 1.025 21 T CB 1.484 70.376 68.868 0.041 0.000 0.977 21 T HN 0.565 nan 8.240 nan 0.000 0.458 22 V N 0.678 120.600 119.914 0.014 0.000 2.962 22 V HA 0.904 5.025 4.120 0.000 0.000 0.313 22 V C -1.012 174.953 176.094 -0.214 0.000 1.099 22 V CA -1.278 60.962 62.300 -0.101 0.000 0.971 22 V CB 2.066 33.888 31.823 -0.001 0.000 1.028 22 V HN 0.673 nan 8.190 nan 0.000 0.430 23 K N 2.507 122.643 120.400 -0.440 0.000 2.394 23 K HA 0.780 5.100 4.320 0.000 0.000 0.260 23 K C -1.604 174.791 176.600 -0.342 0.000 0.967 23 K CA -0.399 55.584 56.287 -0.506 0.000 0.855 23 K CB 1.582 33.427 32.500 -1.092 0.000 1.101 23 K HN 0.803 nan 8.250 nan 0.000 0.433 24 V N 4.315 124.088 119.914 -0.235 0.000 2.588 24 V HA 0.702 4.822 4.120 0.000 0.000 0.304 24 V C 0.840 176.851 176.094 -0.138 0.000 1.042 24 V CA 0.012 62.206 62.300 -0.178 0.000 0.877 24 V CB 0.936 32.648 31.823 -0.186 0.000 0.996 24 V HN 1.038 nan 8.190 nan 0.000 0.425 25 G N 4.756 113.494 108.800 -0.104 0.000 2.591 25 G HA2 -0.303 3.658 3.960 0.000 0.000 0.298 25 G HA3 -0.303 3.658 3.960 0.000 0.000 0.298 25 G C 0.353 175.215 174.900 -0.064 0.000 1.195 25 G CA 0.793 45.849 45.100 -0.074 0.000 0.989 25 G HN 1.141 nan 8.290 nan 0.000 0.551 26 D N 0.721 121.091 120.400 -0.051 0.000 2.424 26 D HA 0.269 4.909 4.640 0.000 0.000 0.220 26 D C 0.386 176.668 176.300 -0.030 0.000 1.150 26 D CA 0.204 54.186 54.000 -0.031 0.000 0.831 26 D CB 0.243 41.035 40.800 -0.013 0.000 0.981 26 D HN 0.404 nan 8.370 nan 0.000 0.500 27 K N 0.783 121.147 120.400 -0.059 0.000 2.270 27 K HA 0.343 4.664 4.320 0.000 0.000 0.255 27 K C -0.332 176.223 176.600 -0.075 0.000 0.936 27 K CA -0.457 55.799 56.287 -0.052 0.000 0.809 27 K CB 2.407 34.864 32.500 -0.071 0.000 1.131 27 K HN 0.116 nan 8.250 nan 0.000 0.427 28 E N 3.325 123.511 120.200 -0.024 0.000 2.146 28 E HA 0.340 4.690 4.350 0.000 0.000 0.282 28 E C -0.563 176.069 176.600 0.053 0.000 0.989 28 E CA -0.379 56.018 56.400 -0.004 0.000 0.799 28 E CB 0.953 30.689 29.700 0.059 0.000 1.088 28 E HN 0.289 nan 8.360 nan 0.000 0.397 29 L N 3.411 124.679 121.223 0.076 0.000 2.333 29 L HA 0.602 4.942 4.340 0.000 0.000 0.263 29 L C -0.519 176.598 176.870 0.412 0.000 1.014 29 L CA -1.222 53.738 54.840 0.199 0.000 0.820 29 L CB 1.149 43.250 42.059 0.070 0.000 1.352 29 L HN 0.463 nan 8.230 nan 0.000 0.421 30 F N -1.018 119.090 119.950 0.264 0.000 2.579 30 F HA 0.862 5.389 4.527 0.000 0.000 0.324 30 F C -0.473 175.218 175.800 -0.181 0.000 1.058 30 F CA -0.582 57.493 58.000 0.124 0.000 0.944 30 F CB 2.089 41.112 39.000 0.039 0.000 1.245 30 F HN 0.347 nan 8.300 nan 0.000 0.477 31 T N 1.315 115.661 114.554 -0.346 0.000 2.900 31 T HA 0.326 4.676 4.350 0.000 0.000 0.295 31 T C -0.179 174.480 174.700 -0.069 0.000 1.044 31 T CA -0.614 61.097 62.100 -0.649 0.000 0.995 31 T CB 0.984 69.262 68.868 -0.984 0.000 1.072 31 T HN 0.851 nan 8.240 nan 0.000 0.473 32 N N 2.341 120.995 118.700 -0.077 0.000 2.230 32 N HA 0.100 4.840 4.740 0.000 0.000 0.202 32 N C -0.082 175.442 175.510 0.023 0.000 1.119 32 N CA -0.356 52.743 53.050 0.082 0.000 0.851 32 N CB 0.217 38.752 38.487 0.081 0.000 0.990 32 N HN 0.226 nan 8.380 nan 0.000 0.497 33 R N 0.708 121.192 120.500 -0.026 0.000 2.220 33 R HA 0.084 4.424 4.340 0.000 0.000 0.340 33 R C 0.118 176.520 176.300 0.169 0.000 1.076 33 R CA -0.524 55.578 56.100 0.004 0.000 0.920 33 R CB -0.170 30.102 30.300 -0.046 0.000 1.062 33 R HN 0.249 nan 8.270 nan 0.000 0.469 34 W N 1.915 123.192 121.300 -0.038 0.000 2.331 34 W HA -0.158 4.502 4.660 0.000 0.000 0.291 34 W C 1.343 177.828 176.519 -0.057 0.000 1.214 34 W CA 0.576 57.899 57.345 -0.037 0.000 1.228 34 W CB -0.561 28.894 29.460 -0.009 0.000 1.135 34 W HN 0.508 nan 8.180 nan 0.000 0.537 35 N N -0.027 118.778 118.700 0.176 0.000 2.289 35 N HA -0.122 4.619 4.740 0.000 0.000 0.184 35 N C 1.770 177.312 175.510 0.053 0.000 1.016 35 N CA 1.124 54.228 53.050 0.090 0.000 0.872 35 N CB -0.807 37.722 38.487 0.070 0.000 0.973 35 N HN 0.216 nan 8.380 nan 0.000 0.433 36 L N 0.878 122.136 121.223 0.058 0.000 2.478 36 L HA -0.028 4.312 4.340 0.000 0.000 0.223 36 L C 2.203 179.053 176.870 -0.033 0.000 1.140 36 L CA 0.377 55.268 54.840 0.085 0.000 0.842 36 L CB -0.110 42.025 42.059 0.126 0.000 0.953 36 L HN 0.149 nan 8.230 nan 0.000 0.452 37 Q N -0.329 119.341 119.800 -0.217 0.000 2.020 37 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 37 Q C 2.434 178.183 176.000 -0.419 0.000 0.982 37 Q CA 2.093 57.484 55.803 -0.686 0.000 0.838 37 Q CB -0.175 28.168 28.738 -0.659 0.000 0.899 37 Q HN 0.596 nan 8.270 nan 0.000 0.423 38 S N 0.435 116.016 115.700 -0.198 0.000 2.406 38 S HA -0.030 4.440 4.470 0.000 0.000 0.228 38 S C 1.999 176.570 174.600 -0.049 0.000 1.020 38 S CA 0.484 58.620 58.200 -0.106 0.000 0.965 38 S CB -0.377 62.776 63.200 -0.079 0.000 0.798 38 S HN 0.232 nan 8.310 nan 0.000 0.488 39 L N 0.617 121.822 121.223 -0.029 0.000 2.056 39 L HA 0.025 4.365 4.340 0.000 0.000 0.207 39 L C 2.624 179.564 176.870 0.116 0.000 1.078 39 L CA 1.108 55.926 54.840 -0.036 0.000 0.749 39 L CB -0.627 41.420 42.059 -0.019 0.000 0.901 39 L HN 0.299 nan 8.230 nan 0.000 0.433 40 L N -0.728 120.647 121.223 0.253 0.000 2.093 40 L HA -0.219 4.121 4.340 0.000 0.000 0.208 40 L C 2.539 179.586 176.870 0.294 0.000 1.085 40 L CA 0.725 55.790 54.840 0.376 0.000 0.755 40 L CB -0.321 42.024 42.059 0.477 0.000 0.904 40 L HN 0.224 nan 8.230 nan 0.000 0.435 41 L N -0.712 120.644 121.223 0.222 0.000 2.046 41 L HA -0.192 4.148 4.340 0.000 0.000 0.208 41 L C 2.640 179.585 176.870 0.124 0.000 1.077 41 L CA 1.661 56.623 54.840 0.204 0.000 0.747 41 L CB -0.352 41.805 42.059 0.164 0.000 0.896 41 L HN 0.099 nan 8.230 nan 0.000 0.432 42 S N -0.294 115.448 115.700 0.070 0.000 2.370 42 S HA -0.220 4.250 4.470 0.000 0.000 0.226 42 S C 2.087 176.721 174.600 0.057 0.000 1.033 42 S CA 1.208 59.427 58.200 0.032 0.000 1.011 42 S CB -0.651 62.530 63.200 -0.031 0.000 0.852 42 S HN 0.653 nan 8.310 nan 0.000 0.457 43 A N 1.002 123.888 122.820 0.109 0.000 1.933 43 A HA -0.172 4.149 4.320 0.000 0.000 0.218 43 A C 2.107 179.771 177.584 0.133 0.000 1.175 43 A CA 1.629 53.765 52.037 0.165 0.000 0.628 43 A CB -0.606 18.609 19.000 0.359 0.000 0.814 43 A HN 0.567 nan 8.150 nan 0.000 0.444 44 Q N -0.451 119.431 119.800 0.137 0.000 2.046 44 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 44 Q C 1.959 178.009 176.000 0.083 0.000 0.975 44 Q CA 1.518 57.387 55.803 0.110 0.000 0.836 44 Q CB -0.209 28.608 28.738 0.131 0.000 0.896 44 Q HN 0.686 nan 8.270 nan 0.000 0.428 45 I N 0.634 121.251 120.570 0.078 0.000 2.286 45 I HA -0.238 3.932 4.170 0.000 0.000 0.248 45 I C 2.201 178.344 176.117 0.045 0.000 1.115 45 I CA 1.714 63.048 61.300 0.057 0.000 1.392 45 I CB -0.154 37.875 38.000 0.049 0.000 1.065 45 I HN 0.393 nan 8.210 nan 0.000 0.418 46 T N -2.610 111.971 114.554 0.045 0.000 3.086 46 T HA 0.304 4.654 4.350 0.000 0.000 0.250 46 T C 1.376 176.099 174.700 0.039 0.000 1.074 46 T CA 0.339 62.459 62.100 0.034 0.000 0.988 46 T CB 0.523 69.406 68.868 0.024 0.000 0.988 46 T HN 0.503 nan 8.240 nan 0.000 0.530 47 G N 1.797 110.626 108.800 0.048 0.000 2.149 47 G HA2 -0.227 3.733 3.960 0.000 0.000 0.235 47 G HA3 -0.227 3.733 3.960 0.000 0.000 0.235 47 G C -0.028 174.901 174.900 0.048 0.000 1.018 47 G CA 0.107 45.233 45.100 0.043 0.000 0.728 47 G HN 0.578 nan 8.290 nan 0.000 0.508 48 M N 0.447 120.088 119.600 0.069 0.000 2.228 48 M HA 0.380 4.861 4.480 0.000 0.000 0.326 48 M C 0.739 177.078 176.300 0.066 0.000 1.122 48 M CA 0.328 55.678 55.300 0.083 0.000 1.161 48 M CB 0.596 33.283 32.600 0.144 0.000 1.437 48 M HN 0.090 nan 8.290 nan 0.000 0.465 49 T N 2.127 116.712 114.554 0.051 0.000 2.806 49 T HA 0.499 4.849 4.350 0.000 0.000 0.290 49 T C -0.431 174.268 174.700 -0.002 0.000 0.966 49 T CA -0.747 61.361 62.100 0.014 0.000 1.060 49 T CB 0.717 69.586 68.868 0.002 0.000 0.927 49 T HN 0.537 nan 8.240 nan 0.000 0.485 50 V N 1.381 121.259 119.914 -0.060 0.000 2.815 50 V HA 0.858 4.979 4.120 0.000 0.000 0.314 50 V C -0.288 175.696 176.094 -0.183 0.000 1.064 50 V CA -0.667 61.537 62.300 -0.160 0.000 0.952 50 V CB 2.113 33.798 31.823 -0.230 0.000 1.020 50 V HN 0.760 nan 8.190 nan 0.000 0.439 51 T N 5.912 120.329 114.554 -0.228 0.000 2.815 51 T HA 0.592 4.942 4.350 0.000 0.000 0.289 51 T C -0.382 174.160 174.700 -0.264 0.000 1.000 51 T CA -0.203 61.776 62.100 -0.201 0.000 0.958 51 T CB 0.824 69.608 68.868 -0.140 0.000 0.944 51 T HN 0.611 nan 8.240 nan 0.000 0.442 52 I N 3.800 124.191 120.570 -0.299 0.000 2.331 52 I HA 0.352 4.522 4.170 0.000 0.000 0.292 52 I C 0.449 176.418 176.117 -0.245 0.000 0.998 52 I CA -0.553 60.515 61.300 -0.386 0.000 1.267 52 I CB 1.093 38.725 38.000 -0.613 0.000 1.386 52 I HN 0.428 nan 8.210 nan 0.000 0.476 53 K N 4.048 124.348 120.400 -0.166 0.000 2.235 53 K HA 0.622 4.942 4.320 0.000 0.000 0.266 53 K C -0.338 176.233 176.600 -0.050 0.000 0.980 53 K CA -0.431 55.801 56.287 -0.091 0.000 0.849 53 K CB 2.111 34.576 32.500 -0.057 0.000 1.098 53 K HN 0.628 nan 8.250 nan 0.000 0.445 54 T N 0.856 115.380 114.554 -0.051 0.000 2.977 54 T HA 0.146 4.497 4.350 0.000 0.000 0.345 54 T C -0.289 174.391 174.700 -0.034 0.000 1.562 54 T CA -0.722 61.361 62.100 -0.028 0.000 1.090 54 T CB 0.898 69.755 68.868 -0.018 0.000 1.383 54 T HN 0.535 nan 8.240 nan 0.000 0.484 55 N N 1.543 120.232 118.700 -0.019 0.000 2.457 55 N HA 0.099 4.839 4.740 0.000 0.000 0.180 55 N C 0.920 176.433 175.510 0.006 0.000 1.050 55 N CA 0.658 53.706 53.050 -0.004 0.000 0.906 55 N CB 0.061 38.552 38.487 0.007 0.000 0.968 55 N HN 0.679 nan 8.380 nan 0.000 0.445 56 A N 0.609 123.410 122.820 -0.032 0.000 3.168 56 A HA 0.172 4.492 4.320 0.000 0.000 0.260 56 A C 0.253 177.675 177.584 -0.271 0.000 1.598 56 A CA -0.435 51.549 52.037 -0.088 0.000 1.285 56 A CB -0.821 18.110 19.000 -0.114 0.000 1.149 56 A HN 0.291 nan 8.150 nan 0.000 0.630 57 c N 3.178 121.725 118.600 -0.088 0.000 2.400 57 c HA 0.608 5.178 4.570 0.000 0.000 0.457 57 c C 0.070 174.159 174.090 -0.001 0.000 1.020 57 c CA -0.228 56.048 56.329 -0.089 0.000 1.258 57 c CB -2.504 39.985 42.510 -0.035 0.000 1.532 57 c HN 0.868 nan 8.230 nan 0.000 0.537 58 H N 0.643 119.720 119.070 0.013 0.000 3.003 58 H HA 0.437 4.994 4.556 0.000 0.000 0.327 58 H C -0.733 174.617 175.328 0.038 0.000 1.353 58 H CA -0.935 55.124 56.048 0.020 0.000 1.142 58 H CB -0.146 29.631 29.762 0.025 0.000 1.864 58 H HN 0.124 nan 8.280 nan 0.000 0.529 59 N N 0.435 119.257 118.700 0.203 0.000 2.357 59 N HA 0.239 4.979 4.740 0.000 0.000 0.257 59 N C 1.312 176.965 175.510 0.239 0.000 1.250 59 N CA 2.155 55.298 53.050 0.156 0.000 0.862 59 N CB 0.757 39.318 38.487 0.124 0.000 1.066 59 N HN 1.110 nan 8.380 nan 0.000 0.468 60 G N 0.912 109.817 108.800 0.175 0.000 2.179 60 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 60 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 60 G C 0.568 175.642 174.900 0.289 0.000 0.977 60 G CA 0.171 45.411 45.100 0.233 0.000 0.641 60 G HN 0.870 nan 8.290 nan 0.000 0.533 61 G N 0.312 109.116 108.800 0.007 0.000 2.491 61 G HA2 0.614 4.574 3.960 0.000 0.000 0.242 61 G HA3 0.614 4.574 3.960 0.000 0.000 0.242 61 G C 0.693 175.574 174.900 -0.032 0.000 1.266 61 G CA 0.605 45.600 45.100 -0.174 0.000 0.844 61 G HN 1.231 nan 8.290 nan 0.000 0.571 62 G N -0.330 108.333 108.800 -0.228 0.000 2.425 62 G HA2 0.678 4.638 3.960 0.000 0.000 0.302 62 G HA3 0.678 4.638 3.960 0.000 0.000 0.302 62 G C -0.726 174.006 174.900 -0.280 0.000 1.159 62 G CA -0.545 44.098 45.100 -0.762 0.000 0.865 62 G HN 0.939 nan 8.290 nan 0.000 0.515 63 F N -0.945 118.740 119.950 -0.442 0.000 2.643 63 F HA 0.714 5.241 4.527 0.000 0.000 0.314 63 F C 0.314 176.000 175.800 -0.191 0.000 1.096 63 F CA -0.876 56.975 58.000 -0.248 0.000 0.953 63 F CB 2.053 40.940 39.000 -0.189 0.000 1.345 63 F HN 0.477 nan 8.300 nan 0.000 0.468 64 S N -1.748 113.940 115.700 -0.020 0.000 2.998 64 S HA 0.389 4.859 4.470 0.000 0.000 0.256 64 S C -0.779 173.870 174.600 0.082 0.000 0.970 64 S CA -0.355 57.797 58.200 -0.081 0.000 1.238 64 S CB -0.453 62.686 63.200 -0.102 0.000 1.170 64 S HN 0.711 nan 8.310 nan 0.000 0.663 65 E N 0.944 121.264 120.200 0.200 0.000 2.256 65 E HA 0.673 5.023 4.350 0.000 0.000 0.268 65 E C -1.666 174.975 176.600 0.067 0.000 0.877 65 E CA -0.791 55.671 56.400 0.104 0.000 0.757 65 E CB 2.575 32.299 29.700 0.040 0.000 1.183 65 E HN 0.176 nan 8.360 nan 0.000 0.418 66 V N 3.899 123.797 119.914 -0.026 0.000 2.808 66 V HA 0.446 4.566 4.120 0.000 0.000 0.308 66 V C -0.556 175.343 176.094 -0.325 0.000 1.099 66 V CA -0.715 61.434 62.300 -0.251 0.000 0.920 66 V CB 2.012 33.597 31.823 -0.397 0.000 1.014 66 V HN 0.619 nan 8.190 nan 0.000 0.425 67 I N 3.923 124.285 120.570 -0.347 0.000 2.354 67 I HA 0.485 4.655 4.170 0.000 0.000 0.292 67 I C -1.092 174.828 176.117 -0.329 0.000 0.989 67 I CA -0.239 60.929 61.300 -0.220 0.000 1.188 67 I CB 1.398 39.336 38.000 -0.103 0.000 1.342 67 I HN 0.446 nan 8.210 nan 0.000 0.457 68 F N 5.852 125.805 119.950 0.005 0.000 2.404 68 F HA 0.569 5.097 4.527 0.001 0.000 0.354 68 F C 0.572 176.373 175.800 0.002 0.000 1.122 68 F CA -0.477 57.526 58.000 0.006 0.000 1.080 68 F CB 0.991 40.000 39.000 0.015 0.000 1.131 68 F HN 0.354 nan 8.300 nan 0.000 0.471 69 R N 0.000 120.588 120.500 0.146 0.000 2.786 69 R HA 0.000 4.340 4.340 0.000 0.000 0.208 69 R CA 0.000 56.151 56.100 0.085 0.000 0.921 69 R CB 0.000 30.323 30.300 0.038 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535