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 2c5c_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 0.000 174.689 174.700 -0.019 0.000 0.000 1 T CA 0.000 62.092 62.100 -0.014 0.000 0.000 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.000 2 P HA 0.358 nan 4.420 nan 0.000 0.271 2 P C -0.701 176.577 177.300 -0.038 0.000 1.218 2 P CA -0.263 62.823 63.100 -0.025 0.000 0.780 2 P CB 0.480 32.169 31.700 -0.019 0.000 0.901 3 D N 0.474 120.849 120.400 -0.043 0.000 2.449 3 D HA -0.003 4.637 4.640 -0.000 0.000 0.236 3 D C 0.878 177.140 176.300 -0.063 0.000 1.149 3 D CA -0.044 53.921 54.000 -0.059 0.000 0.878 3 D CB 0.585 41.353 40.800 -0.054 0.000 1.198 3 D HN 0.387 nan 8.370 nan 0.000 0.446 4 c N 1.908 120.456 118.600 -0.087 0.000 2.605 4 c HA 0.384 4.954 4.570 -0.000 0.000 0.364 4 c C -0.090 173.941 174.090 -0.097 0.000 1.656 4 c CA 0.446 56.721 56.329 -0.090 0.000 2.400 4 c CB 0.036 42.476 42.510 -0.117 0.000 2.132 4 c HN 0.518 nan 8.230 nan 0.000 0.668 5 V N -0.247 119.590 119.914 -0.129 0.000 3.078 5 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 5 V C -0.876 175.139 176.094 -0.131 0.000 1.138 5 V CA -0.097 62.130 62.300 -0.122 0.000 1.007 5 V CB 1.240 32.980 31.823 -0.137 0.000 1.045 5 V HN 0.348 nan 8.190 nan 0.000 0.432 6 T N 1.540 116.031 114.554 -0.105 0.000 2.921 6 T HA 0.924 5.274 4.350 -0.000 0.000 0.297 6 T C 0.017 174.666 174.700 -0.085 0.000 1.013 6 T CA 0.150 62.190 62.100 -0.101 0.000 0.990 6 T CB 1.267 70.088 68.868 -0.078 0.000 1.023 6 T HN 1.726 nan 8.240 nan 0.000 0.447 7 G N 1.990 110.737 108.800 -0.089 0.000 2.320 7 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 7 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 7 G C -1.786 173.077 174.900 -0.061 0.000 1.306 7 G CA -1.001 44.059 45.100 -0.067 0.000 0.836 7 G HN 0.593 nan 8.290 nan 0.000 0.517 8 K N -0.191 120.186 120.400 -0.040 0.000 2.202 8 K HA 0.429 4.749 4.320 -0.000 0.000 0.264 8 K C -0.062 176.514 176.600 -0.041 0.000 1.010 8 K CA -0.528 55.745 56.287 -0.023 0.000 0.940 8 K CB 2.012 34.510 32.500 -0.003 0.000 0.983 8 K HN 0.187 nan 8.250 nan 0.000 0.475 9 V N 3.225 123.126 119.914 -0.022 0.000 2.381 9 V HA -0.042 4.078 4.120 -0.000 0.000 0.257 9 V C 1.778 177.850 176.094 -0.037 0.000 1.057 9 V CA 0.365 62.639 62.300 -0.043 0.000 1.013 9 V CB 0.134 31.964 31.823 0.012 0.000 1.069 9 V HN 0.840 nan 8.190 nan 0.000 0.484 10 E N 4.265 124.411 120.200 -0.089 0.000 2.058 10 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 10 E C 0.002 176.650 176.600 0.079 0.000 0.997 10 E CA 1.618 58.002 56.400 -0.027 0.000 0.801 10 E CB 0.261 29.924 29.700 -0.060 0.000 0.746 10 E HN 0.837 nan 8.360 nan 0.000 0.450 11 Y N -2.652 117.646 120.300 -0.003 0.000 2.677 11 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 11 Y C -0.806 175.071 175.900 -0.039 0.000 1.196 11 Y CA -0.979 57.115 58.100 -0.010 0.000 1.059 11 Y CB 0.795 39.245 38.460 -0.017 0.000 1.315 11 Y HN -0.150 nan 8.280 nan 0.000 0.455 12 T N -0.512 114.119 114.554 0.128 0.000 2.926 12 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 12 T C -1.296 173.345 174.700 -0.098 0.000 1.054 12 T CA -1.020 61.006 62.100 -0.124 0.000 1.015 12 T CB 2.416 71.150 68.868 -0.224 0.000 1.167 12 T HN 0.935 nan 8.240 nan 0.000 0.526 13 K N 0.713 120.881 120.400 -0.386 0.000 2.581 13 K HA 0.362 4.682 4.320 -0.000 0.000 0.249 13 K C -1.942 174.488 176.600 -0.283 0.000 0.966 13 K CA -0.830 55.343 56.287 -0.190 0.000 0.811 13 K CB 1.858 34.347 32.500 -0.020 0.000 1.223 13 K HN 0.726 nan 8.250 nan 0.000 0.438 14 Y N 3.806 124.042 120.300 -0.106 0.000 2.377 14 Y HA 0.224 4.774 4.550 -0.000 0.000 0.330 14 Y C -0.300 175.619 175.900 0.032 0.000 1.108 14 Y CA 0.418 58.570 58.100 0.086 0.000 1.308 14 Y CB 0.667 39.221 38.460 0.157 0.000 1.216 14 Y HN 0.592 nan 8.280 nan 0.000 0.518 15 N N 3.783 122.418 118.700 -0.110 0.000 2.443 15 N HA 0.057 4.797 4.740 -0.000 0.000 0.293 15 N C 0.248 175.774 175.510 0.026 0.000 1.159 15 N CA -0.433 52.597 53.050 -0.033 0.000 0.904 15 N CB 1.364 39.794 38.487 -0.096 0.000 1.214 15 N HN 0.781 nan 8.380 nan 0.000 0.513 16 D N -0.228 120.201 120.400 0.049 0.000 2.265 16 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 16 D C 0.172 176.511 176.300 0.066 0.000 0.977 16 D CA 1.086 55.131 54.000 0.075 0.000 0.871 16 D CB 0.136 40.962 40.800 0.043 0.000 0.925 16 D HN 0.553 nan 8.370 nan 0.000 0.485 17 D N -1.110 119.305 120.400 0.024 0.000 2.427 17 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 17 D C -0.105 176.235 176.300 0.066 0.000 1.157 17 D CA -0.142 53.886 54.000 0.047 0.000 0.828 17 D CB -0.234 40.579 40.800 0.022 0.000 0.974 17 D HN 0.041 nan 8.370 nan 0.000 0.498 18 D N 0.050 120.443 120.400 -0.012 0.000 2.983 18 D HA -0.170 4.470 4.640 -0.000 0.000 0.225 18 D C 0.094 176.280 176.300 -0.189 0.000 1.174 18 D CA 1.498 55.390 54.000 -0.180 0.000 0.831 18 D CB -1.954 38.896 40.800 0.083 0.000 1.104 18 D HN 0.600 nan 8.370 nan 0.000 0.421 19 T N -2.664 111.819 114.554 -0.118 0.000 2.881 19 T HA 0.614 4.964 4.350 -0.000 0.000 0.278 19 T C -0.192 174.475 174.700 -0.054 0.000 0.982 19 T CA -0.803 61.311 62.100 0.023 0.000 0.989 19 T CB 1.979 70.946 68.868 0.165 0.000 1.058 19 T HN 0.022 nan 8.240 nan 0.000 0.529 20 F N 0.544 120.450 119.950 -0.074 0.000 2.536 20 F HA 0.514 5.041 4.527 0.000 0.000 0.322 20 F C -0.166 175.702 175.800 0.113 0.000 1.144 20 F CA -0.492 57.482 58.000 -0.043 0.000 0.924 20 F CB 1.995 40.988 39.000 -0.012 0.000 1.181 20 F HN 0.735 nan 8.300 nan 0.000 0.438 21 T N 5.009 119.486 114.554 -0.128 0.000 2.902 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 21 T C -1.291 173.316 174.700 -0.154 0.000 1.009 21 T CA -0.483 61.617 62.100 -0.000 0.000 1.051 21 T CB 1.718 70.598 68.868 0.019 0.000 0.999 21 T HN 0.434 nan 8.240 nan 0.000 0.474 22 V N 2.655 122.559 119.914 -0.016 0.000 2.888 22 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 22 V C -1.330 174.611 176.094 -0.256 0.000 1.114 22 V CA -0.916 61.314 62.300 -0.118 0.000 0.940 22 V CB 2.315 34.167 31.823 0.049 0.000 1.021 22 V HN 0.774 nan 8.190 nan 0.000 0.426 23 K N 4.396 124.494 120.400 -0.503 0.000 2.394 23 K HA 0.786 5.106 4.320 -0.000 0.000 0.260 23 K C -1.798 174.598 176.600 -0.340 0.000 0.967 23 K CA -0.295 55.673 56.287 -0.532 0.000 0.855 23 K CB 1.670 33.532 32.500 -1.063 0.000 1.101 23 K HN 0.465 nan 8.250 nan 0.000 0.433 24 V N 4.198 123.969 119.914 -0.239 0.000 2.686 24 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 24 V C 0.652 176.660 176.094 -0.142 0.000 1.065 24 V CA -0.055 62.134 62.300 -0.184 0.000 0.894 24 V CB 1.150 32.846 31.823 -0.212 0.000 1.004 24 V HN 1.052 nan 8.190 nan 0.000 0.424 25 G N 4.518 113.255 108.800 -0.105 0.000 2.582 25 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.288 25 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.288 25 G C 0.323 175.185 174.900 -0.063 0.000 1.247 25 G CA 0.706 45.761 45.100 -0.075 0.000 0.972 25 G HN 1.123 nan 8.290 nan 0.000 0.557 26 D N 0.603 120.975 120.400 -0.046 0.000 2.358 26 D HA 0.232 4.872 4.640 -0.000 0.000 0.224 26 D C 0.454 176.742 176.300 -0.021 0.000 1.123 26 D CA 0.364 54.350 54.000 -0.024 0.000 0.833 26 D CB 0.255 41.048 40.800 -0.010 0.000 0.946 26 D HN 0.361 nan 8.370 nan 0.000 0.505 27 K N 0.688 121.058 120.400 -0.050 0.000 2.324 27 K HA 0.355 4.675 4.320 -0.000 0.000 0.253 27 K C -0.571 175.991 176.600 -0.064 0.000 0.932 27 K CA -0.496 55.766 56.287 -0.042 0.000 0.799 27 K CB 2.598 35.060 32.500 -0.063 0.000 1.154 27 K HN 0.076 nan 8.250 nan 0.000 0.425 28 E N 3.436 123.630 120.200 -0.010 0.000 2.134 28 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 28 E C -0.835 175.808 176.600 0.072 0.000 0.959 28 E CA -0.401 56.002 56.400 0.006 0.000 0.783 28 E CB 0.842 30.582 29.700 0.068 0.000 1.095 28 E HN 0.350 nan 8.360 nan 0.000 0.399 29 L N 3.556 124.842 121.223 0.106 0.000 2.303 29 L HA 0.634 4.974 4.340 -0.000 0.000 0.256 29 L C -0.666 176.473 176.870 0.449 0.000 1.034 29 L CA -1.197 53.791 54.840 0.246 0.000 0.832 29 L CB 1.247 43.400 42.059 0.157 0.000 1.403 29 L HN 0.486 nan 8.230 nan 0.000 0.419 30 F N -1.509 118.595 119.950 0.257 0.000 2.620 30 F HA 0.859 5.386 4.527 0.000 0.000 0.320 30 F C -0.614 175.023 175.800 -0.272 0.000 1.069 30 F CA -0.837 57.221 58.000 0.097 0.000 0.953 30 F CB 2.000 41.014 39.000 0.023 0.000 1.322 30 F HN 0.315 nan 8.300 nan 0.000 0.479 31 T N 1.204 115.519 114.554 -0.397 0.000 2.921 31 T HA 0.265 4.615 4.350 -0.000 0.000 0.297 31 T C -0.049 174.589 174.700 -0.102 0.000 1.013 31 T CA -0.572 61.127 62.100 -0.669 0.000 0.990 31 T CB 0.766 68.988 68.868 -1.077 0.000 1.023 31 T HN 0.900 nan 8.240 nan 0.000 0.447 32 N N 3.517 122.175 118.700 -0.069 0.000 2.461 32 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 32 N C -0.006 175.569 175.510 0.109 0.000 1.134 32 N CA -0.156 52.962 53.050 0.112 0.000 0.878 32 N CB 0.040 38.588 38.487 0.102 0.000 0.972 32 N HN 0.333 nan 8.380 nan 0.000 0.456 33 R N 0.759 121.272 120.500 0.021 0.000 2.242 33 R HA 0.050 4.390 4.340 -0.000 0.000 0.334 33 R C 0.272 176.700 176.300 0.213 0.000 1.071 33 R CA -0.475 55.658 56.100 0.054 0.000 0.922 33 R CB -0.270 30.021 30.300 -0.016 0.000 1.023 33 R HN 0.237 nan 8.270 nan 0.000 0.458 34 W N 1.830 123.101 121.300 -0.049 0.000 2.388 34 W HA -0.057 4.603 4.660 -0.000 0.000 0.294 34 W C 1.375 177.855 176.519 -0.065 0.000 1.212 34 W CA 0.166 57.481 57.345 -0.050 0.000 1.271 34 W CB -0.594 28.856 29.460 -0.016 0.000 1.126 34 W HN 0.497 nan 8.180 nan 0.000 0.535 35 N N 0.297 119.109 118.700 0.188 0.000 2.192 35 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 35 N C 1.756 177.295 175.510 0.049 0.000 1.013 35 N CA 1.290 54.394 53.050 0.089 0.000 0.863 35 N CB -0.884 37.643 38.487 0.066 0.000 0.990 35 N HN 0.189 nan 8.380 nan 0.000 0.430 36 L N 0.738 121.997 121.223 0.060 0.000 2.395 36 L HA -0.068 4.272 4.340 -0.000 0.000 0.218 36 L C 2.201 179.050 176.870 -0.035 0.000 1.130 36 L CA 0.444 55.337 54.840 0.088 0.000 0.826 36 L CB -0.162 41.990 42.059 0.155 0.000 0.941 36 L HN 0.202 nan 8.230 nan 0.000 0.451 37 Q N -0.287 119.362 119.800 -0.253 0.000 2.002 37 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 37 Q C 2.402 178.107 176.000 -0.491 0.000 0.988 37 Q CA 2.293 57.630 55.803 -0.777 0.000 0.843 37 Q CB -0.224 28.099 28.738 -0.691 0.000 0.908 37 Q HN 0.573 nan 8.270 nan 0.000 0.420 38 S N 0.027 115.588 115.700 -0.231 0.000 2.461 38 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 38 S C 1.933 176.494 174.600 -0.064 0.000 1.005 38 S CA 0.372 58.501 58.200 -0.118 0.000 0.942 38 S CB -0.278 62.873 63.200 -0.082 0.000 0.776 38 S HN 0.252 nan 8.310 nan 0.000 0.514 39 L N 0.578 121.767 121.223 -0.058 0.000 2.027 39 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 39 L C 2.579 179.504 176.870 0.092 0.000 1.074 39 L CA 1.060 55.844 54.840 -0.093 0.000 0.745 39 L CB -0.701 41.255 42.059 -0.171 0.000 0.898 39 L HN 0.280 nan 8.230 nan 0.000 0.433 40 L N -0.549 120.820 121.223 0.242 0.000 2.141 40 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 40 L C 2.520 179.573 176.870 0.305 0.000 1.094 40 L CA 0.654 55.718 54.840 0.374 0.000 0.763 40 L CB -0.329 42.015 42.059 0.475 0.000 0.908 40 L HN 0.236 nan 8.230 nan 0.000 0.437 41 L N -1.002 120.359 121.223 0.230 0.000 2.093 41 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 41 L C 2.553 179.504 176.870 0.135 0.000 1.085 41 L CA 1.551 56.521 54.840 0.217 0.000 0.755 41 L CB -0.305 41.863 42.059 0.181 0.000 0.904 41 L HN 0.063 nan 8.230 nan 0.000 0.435 42 S N -0.542 115.208 115.700 0.084 0.000 2.383 42 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 42 S C 2.069 176.708 174.600 0.065 0.000 1.026 42 S CA 0.972 59.197 58.200 0.041 0.000 0.981 42 S CB -0.393 62.793 63.200 -0.025 0.000 0.818 42 S HN 0.629 nan 8.310 nan 0.000 0.472 43 A N 1.167 124.061 122.820 0.122 0.000 1.930 43 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 43 A C 2.081 179.743 177.584 0.130 0.000 1.175 43 A CA 1.550 53.691 52.037 0.173 0.000 0.627 43 A CB -0.617 18.591 19.000 0.346 0.000 0.815 43 A HN 0.560 nan 8.150 nan 0.000 0.443 44 Q N -0.357 119.524 119.800 0.135 0.000 2.020 44 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 44 Q C 1.978 178.028 176.000 0.084 0.000 0.982 44 Q CA 1.756 57.623 55.803 0.107 0.000 0.838 44 Q CB -0.225 28.590 28.738 0.129 0.000 0.899 44 Q HN 0.671 nan 8.270 nan 0.000 0.423 45 I N 0.695 121.314 120.570 0.082 0.000 2.252 45 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 45 I C 2.217 178.364 176.117 0.049 0.000 1.102 45 I CA 1.658 62.995 61.300 0.061 0.000 1.385 45 I CB -0.169 37.863 38.000 0.054 0.000 1.064 45 I HN 0.408 nan 8.210 nan 0.000 0.414 46 T N -2.275 112.308 114.554 0.049 0.000 3.129 46 T HA 0.242 4.592 4.350 -0.000 0.000 0.251 46 T C 1.481 176.207 174.700 0.042 0.000 1.117 46 T CA 0.376 62.500 62.100 0.039 0.000 1.034 46 T CB 0.291 69.178 68.868 0.032 0.000 0.968 46 T HN 0.520 nan 8.240 nan 0.000 0.526 47 G N 1.718 110.548 108.800 0.050 0.000 2.153 47 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 47 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 47 G C 0.088 175.016 174.900 0.047 0.000 0.994 47 G CA 0.241 45.367 45.100 0.043 0.000 0.698 47 G HN 0.595 nan 8.290 nan 0.000 0.521 48 M N 0.724 120.365 119.600 0.067 0.000 2.252 48 M HA 0.197 4.677 4.480 -0.000 0.000 0.321 48 M C 0.805 177.140 176.300 0.059 0.000 1.070 48 M CA 0.979 56.327 55.300 0.081 0.000 1.143 48 M CB 0.245 32.932 32.600 0.146 0.000 1.498 48 M HN 0.118 nan 8.290 nan 0.000 0.445 49 T N 3.061 117.639 114.554 0.040 0.000 2.743 49 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 49 T C -0.270 174.415 174.700 -0.025 0.000 0.945 49 T CA -0.764 61.337 62.100 0.002 0.000 1.030 49 T CB 0.286 69.151 68.868 -0.005 0.000 0.912 49 T HN 0.527 nan 8.240 nan 0.000 0.483 50 V N 1.720 121.585 119.914 -0.081 0.000 2.994 50 V HA 0.873 4.993 4.120 -0.000 0.000 0.318 50 V C -0.181 175.798 176.094 -0.193 0.000 1.085 50 V CA -0.687 61.499 62.300 -0.189 0.000 0.998 50 V CB 2.106 33.753 31.823 -0.294 0.000 1.063 50 V HN 0.710 nan 8.190 nan 0.000 0.447 51 T N 3.921 118.333 114.554 -0.236 0.000 2.812 51 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 51 T C -0.407 174.134 174.700 -0.265 0.000 0.990 51 T CA -0.057 61.919 62.100 -0.206 0.000 0.960 51 T CB 0.971 69.751 68.868 -0.145 0.000 0.948 51 T HN 0.647 nan 8.240 nan 0.000 0.438 52 I N 3.167 123.567 120.570 -0.284 0.000 2.359 52 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 52 I C 0.255 176.247 176.117 -0.208 0.000 0.987 52 I CA -0.668 60.430 61.300 -0.336 0.000 1.225 52 I CB 1.298 38.957 38.000 -0.568 0.000 1.366 52 I HN 0.287 nan 8.210 nan 0.000 0.466 53 K N 4.076 124.392 120.400 -0.141 0.000 2.293 53 K HA 0.579 4.899 4.320 -0.000 0.000 0.267 53 K C -0.641 175.935 176.600 -0.040 0.000 1.010 53 K CA -0.363 55.877 56.287 -0.078 0.000 0.875 53 K CB 1.749 34.218 32.500 -0.052 0.000 1.106 53 K HN 0.564 nan 8.250 nan 0.000 0.450 54 T N 1.171 115.696 114.554 -0.048 0.000 3.047 54 T HA 0.176 4.526 4.350 -0.000 0.000 0.340 54 T C -0.297 174.378 174.700 -0.041 0.000 1.421 54 T CA -0.699 61.382 62.100 -0.032 0.000 1.090 54 T CB 1.039 69.894 68.868 -0.020 0.000 1.292 54 T HN 0.606 nan 8.240 nan 0.000 0.480 55 N N 1.780 120.464 118.700 -0.026 0.000 2.515 55 N HA 0.249 4.989 4.740 -0.000 0.000 0.185 55 N C 0.747 176.256 175.510 -0.002 0.000 1.109 55 N CA 0.474 53.518 53.050 -0.009 0.000 0.903 55 N CB 0.243 38.733 38.487 0.004 0.000 0.969 55 N HN 0.625 nan 8.380 nan 0.000 0.450 56 A N 0.280 123.066 122.820 -0.057 0.000 3.245 56 A HA 0.226 4.546 4.320 -0.000 0.000 0.282 56 A C -0.222 177.104 177.584 -0.430 0.000 1.417 56 A CA -0.416 51.528 52.037 -0.155 0.000 1.149 56 A CB -0.409 18.507 19.000 -0.139 0.000 1.155 56 A HN 0.355 nan 8.150 nan 0.000 0.602 57 c N 3.003 121.499 118.600 -0.172 0.000 2.484 57 c HA 0.605 5.175 4.570 -0.000 0.000 0.494 57 c C 0.042 174.108 174.090 -0.040 0.000 1.052 57 c CA -0.235 56.013 56.329 -0.136 0.000 1.307 57 c CB -2.502 39.978 42.510 -0.049 0.000 1.464 57 c HN 0.852 nan 8.230 nan 0.000 0.564 58 H N 0.363 119.449 119.070 0.026 0.000 3.014 58 H HA 0.469 5.025 4.556 0.000 0.000 0.337 58 H C -0.769 174.589 175.328 0.050 0.000 1.320 58 H CA -0.963 55.104 56.048 0.031 0.000 1.128 58 H CB -0.056 29.727 29.762 0.036 0.000 1.862 58 H HN 0.118 nan 8.280 nan 0.000 0.536 59 N N 0.389 119.221 118.700 0.219 0.000 2.458 59 N HA 0.269 5.009 4.740 -0.000 0.000 0.258 59 N C 1.275 176.939 175.510 0.257 0.000 1.219 59 N CA 1.832 54.984 53.050 0.170 0.000 0.902 59 N CB 0.868 39.427 38.487 0.120 0.000 1.076 59 N HN 1.115 nan 8.380 nan 0.000 0.455 60 G N 0.504 109.434 108.800 0.216 0.000 2.179 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 60 G C 0.519 175.653 174.900 0.391 0.000 0.977 60 G CA 0.180 45.435 45.100 0.258 0.000 0.641 60 G HN 0.872 nan 8.290 nan 0.000 0.533 61 G N 0.033 108.967 108.800 0.224 0.000 2.476 61 G HA2 0.680 4.640 3.960 -0.000 0.000 0.269 61 G HA3 0.680 4.640 3.960 -0.000 0.000 0.269 61 G C 0.596 175.508 174.900 0.020 0.000 1.195 61 G CA 0.433 45.532 45.100 -0.001 0.000 0.843 61 G HN 1.162 nan 8.290 nan 0.000 0.545 62 G N -0.819 107.858 108.800 -0.204 0.000 2.425 62 G HA2 0.679 4.639 3.960 -0.000 0.000 0.302 62 G HA3 0.679 4.639 3.960 -0.000 0.000 0.302 62 G C -0.844 173.865 174.900 -0.317 0.000 1.159 62 G CA -0.540 44.107 45.100 -0.754 0.000 0.865 62 G HN 1.014 nan 8.290 nan 0.000 0.515 63 F N -0.823 118.855 119.950 -0.453 0.000 2.631 63 F HA 0.657 5.184 4.527 -0.000 0.000 0.308 63 F C 0.362 176.047 175.800 -0.193 0.000 1.097 63 F CA -0.648 57.201 58.000 -0.251 0.000 0.952 63 F CB 1.941 40.827 39.000 -0.190 0.000 1.307 63 F HN 0.486 nan 8.300 nan 0.000 0.450 64 S N -1.125 114.549 115.700 -0.044 0.000 2.728 64 S HA 0.345 4.815 4.470 -0.000 0.000 0.257 64 S C -0.490 174.183 174.600 0.123 0.000 1.060 64 S CA -0.281 57.883 58.200 -0.059 0.000 1.126 64 S CB -0.274 62.875 63.200 -0.086 0.000 1.099 64 S HN 0.693 nan 8.310 nan 0.000 0.617 65 E N 1.523 121.829 120.200 0.178 0.000 2.133 65 E HA 0.625 4.975 4.350 -0.000 0.000 0.274 65 E C -1.451 175.174 176.600 0.041 0.000 0.930 65 E CA -0.629 55.826 56.400 0.092 0.000 0.770 65 E CB 2.111 31.830 29.700 0.031 0.000 1.104 65 E HN 0.191 nan 8.360 nan 0.000 0.403 66 V N 4.462 124.357 119.914 -0.032 0.000 2.709 66 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 66 V C -0.368 175.527 176.094 -0.332 0.000 1.062 66 V CA -0.791 61.348 62.300 -0.267 0.000 0.901 66 V CB 1.852 33.423 31.823 -0.420 0.000 1.003 66 V HN 0.588 nan 8.190 nan 0.000 0.425 67 I N 3.807 124.140 120.570 -0.395 0.000 2.378 67 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 67 I C -1.112 174.774 176.117 -0.384 0.000 0.992 67 I CA -0.214 60.931 61.300 -0.259 0.000 1.154 67 I CB 1.435 39.358 38.000 -0.128 0.000 1.315 67 I HN 0.437 nan 8.210 nan 0.000 0.448 68 F N 5.871 125.821 119.950 0.000 0.000 2.385 68 F HA 0.525 5.052 4.527 -0.000 0.000 0.360 68 F C 0.670 176.469 175.800 -0.001 0.000 1.122 68 F CA -0.516 57.485 58.000 0.001 0.000 1.090 68 F CB 0.697 39.703 39.000 0.010 0.000 1.150 68 F HN 0.352 nan 8.300 nan 0.000 0.472 69 R N 0.000 120.578 120.500 0.130 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.146 56.100 0.076 0.000 0.921 69 R CB 0.000 30.317 30.300 0.028 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535