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_F 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 68.862 68.868 -0.010 0.000 0.000 2 P HA 0.362 nan 4.420 nan 0.000 0.275 2 P C -0.644 176.635 177.300 -0.036 0.000 1.227 2 P CA -0.263 62.823 63.100 -0.023 0.000 0.781 2 P CB 0.498 32.188 31.700 -0.018 0.000 0.906 3 D N 0.696 121.072 120.400 -0.041 0.000 2.449 3 D HA -0.022 4.618 4.640 -0.000 0.000 0.236 3 D C 0.934 177.197 176.300 -0.062 0.000 1.149 3 D CA 0.027 53.993 54.000 -0.057 0.000 0.878 3 D CB 0.505 41.273 40.800 -0.053 0.000 1.198 3 D HN 0.400 nan 8.370 nan 0.000 0.446 4 c N 1.877 120.426 118.600 -0.085 0.000 2.726 4 c HA 0.403 4.973 4.570 -0.000 0.000 0.380 4 c C -0.197 173.835 174.090 -0.096 0.000 1.691 4 c CA 0.489 56.765 56.329 -0.088 0.000 2.388 4 c CB 0.054 42.497 42.510 -0.112 0.000 2.227 4 c HN 0.515 nan 8.230 nan 0.000 0.647 5 V N -0.055 119.782 119.914 -0.130 0.000 3.049 5 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 5 V C -0.899 175.114 176.094 -0.136 0.000 1.148 5 V CA -0.087 62.139 62.300 -0.124 0.000 0.990 5 V CB 1.211 32.951 31.823 -0.139 0.000 1.039 5 V HN 0.360 nan 8.190 nan 0.000 0.430 6 T N 1.802 116.291 114.554 -0.108 0.000 2.881 6 T HA 0.943 5.293 4.350 -0.000 0.000 0.290 6 T C 0.066 174.713 174.700 -0.088 0.000 1.000 6 T CA 0.141 62.179 62.100 -0.104 0.000 0.978 6 T CB 1.330 70.149 68.868 -0.081 0.000 0.997 6 T HN 1.755 nan 8.240 nan 0.000 0.443 7 G N 1.967 110.712 108.800 -0.091 0.000 2.320 7 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 7 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 7 G C -1.769 173.092 174.900 -0.065 0.000 1.306 7 G CA -0.983 44.076 45.100 -0.069 0.000 0.836 7 G HN 0.594 nan 8.290 nan 0.000 0.517 8 K N -0.400 119.974 120.400 -0.043 0.000 2.138 8 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 8 K C -0.132 176.442 176.600 -0.044 0.000 1.015 8 K CA -0.557 55.714 56.287 -0.027 0.000 0.917 8 K CB 1.959 34.455 32.500 -0.006 0.000 1.021 8 K HN 0.187 nan 8.250 nan 0.000 0.485 9 V N 2.886 122.786 119.914 -0.024 0.000 2.352 9 V HA -0.028 4.092 4.120 -0.000 0.000 0.253 9 V C 1.715 177.784 176.094 -0.041 0.000 1.083 9 V CA 0.315 62.589 62.300 -0.044 0.000 0.993 9 V CB 0.169 32.000 31.823 0.013 0.000 1.111 9 V HN 0.828 nan 8.190 nan 0.000 0.490 10 E N 4.207 124.350 120.200 -0.096 0.000 2.085 10 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 10 E C -0.001 176.645 176.600 0.077 0.000 0.994 10 E CA 1.446 57.828 56.400 -0.031 0.000 0.801 10 E CB 0.282 29.948 29.700 -0.056 0.000 0.743 10 E HN 0.832 nan 8.360 nan 0.000 0.453 11 Y N -2.654 117.644 120.300 -0.004 0.000 2.677 11 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 11 Y C -0.857 175.020 175.900 -0.039 0.000 1.196 11 Y CA -1.041 57.053 58.100 -0.010 0.000 1.059 11 Y CB 0.721 39.171 38.460 -0.016 0.000 1.315 11 Y HN -0.161 nan 8.280 nan 0.000 0.455 12 T N -0.413 114.232 114.554 0.152 0.000 2.942 12 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 12 T C -1.256 173.393 174.700 -0.085 0.000 1.044 12 T CA -1.003 61.039 62.100 -0.097 0.000 1.023 12 T CB 2.371 71.114 68.868 -0.209 0.000 1.123 12 T HN 0.926 nan 8.240 nan 0.000 0.512 13 K N 0.935 121.117 120.400 -0.362 0.000 2.565 13 K HA 0.342 4.662 4.320 -0.000 0.000 0.249 13 K C -1.896 174.533 176.600 -0.285 0.000 0.958 13 K CA -0.827 55.350 56.287 -0.183 0.000 0.806 13 K CB 1.732 34.219 32.500 -0.021 0.000 1.194 13 K HN 0.733 nan 8.250 nan 0.000 0.434 14 Y N 4.076 124.308 120.300 -0.113 0.000 2.402 14 Y HA 0.189 4.739 4.550 -0.000 0.000 0.333 14 Y C -0.214 175.702 175.900 0.026 0.000 1.076 14 Y CA 0.437 58.586 58.100 0.081 0.000 1.299 14 Y CB 0.586 39.139 38.460 0.155 0.000 1.197 14 Y HN 0.605 nan 8.280 nan 0.000 0.517 15 N N 3.651 122.249 118.700 -0.169 0.000 2.477 15 N HA 0.050 4.790 4.740 -0.000 0.000 0.284 15 N C 0.288 175.787 175.510 -0.017 0.000 1.182 15 N CA -0.378 52.628 53.050 -0.073 0.000 0.949 15 N CB 1.225 39.640 38.487 -0.120 0.000 1.204 15 N HN 0.783 nan 8.380 nan 0.000 0.526 16 D N -0.496 119.917 120.400 0.021 0.000 2.264 16 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 16 D C 0.149 176.480 176.300 0.053 0.000 0.966 16 D CA 0.881 54.916 54.000 0.058 0.000 0.864 16 D CB 0.118 40.939 40.800 0.035 0.000 0.933 16 D HN 0.541 nan 8.370 nan 0.000 0.499 17 D N -0.687 119.719 120.400 0.009 0.000 2.561 17 D HA -0.007 4.633 4.640 -0.000 0.000 0.232 17 D C -0.142 176.185 176.300 0.046 0.000 1.198 17 D CA -0.114 53.908 54.000 0.037 0.000 0.826 17 D CB -0.347 40.465 40.800 0.020 0.000 0.992 17 D HN 0.079 nan 8.370 nan 0.000 0.490 18 D N 0.053 120.430 120.400 -0.039 0.000 3.018 18 D HA -0.189 4.451 4.640 -0.000 0.000 0.224 18 D C 0.227 176.392 176.300 -0.225 0.000 1.185 18 D CA 1.526 55.399 54.000 -0.213 0.000 0.858 18 D CB -1.863 38.976 40.800 0.065 0.000 1.112 18 D HN 0.610 nan 8.370 nan 0.000 0.415 19 T N -2.519 111.955 114.554 -0.133 0.000 2.824 19 T HA 0.564 4.914 4.350 -0.000 0.000 0.277 19 T C -0.133 174.520 174.700 -0.078 0.000 0.975 19 T CA -0.760 61.344 62.100 0.006 0.000 0.966 19 T CB 1.813 70.779 68.868 0.163 0.000 1.054 19 T HN 0.033 nan 8.240 nan 0.000 0.533 20 F N 0.432 120.331 119.950 -0.084 0.000 2.579 20 F HA 0.496 5.023 4.527 0.000 0.000 0.325 20 F C -0.208 175.661 175.800 0.115 0.000 1.162 20 F CA -0.480 57.494 58.000 -0.043 0.000 0.946 20 F CB 1.914 40.905 39.000 -0.014 0.000 1.211 20 F HN 0.741 nan 8.300 nan 0.000 0.447 21 T N 4.795 119.250 114.554 -0.166 0.000 2.929 21 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 21 T C -1.343 173.266 174.700 -0.151 0.000 1.014 21 T CA -0.533 61.564 62.100 -0.005 0.000 1.051 21 T CB 1.826 70.704 68.868 0.016 0.000 1.028 21 T HN 0.430 nan 8.240 nan 0.000 0.485 22 V N 2.356 122.261 119.914 -0.014 0.000 2.932 22 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 22 V C -1.451 174.494 176.094 -0.248 0.000 1.147 22 V CA -0.901 61.331 62.300 -0.114 0.000 0.951 22 V CB 2.321 34.175 31.823 0.052 0.000 1.031 22 V HN 0.770 nan 8.190 nan 0.000 0.426 23 K N 4.513 124.620 120.400 -0.489 0.000 2.339 23 K HA 0.792 5.112 4.320 -0.000 0.000 0.264 23 K C -1.790 174.604 176.600 -0.344 0.000 0.986 23 K CA -0.288 55.677 56.287 -0.536 0.000 0.866 23 K CB 1.619 33.484 32.500 -1.059 0.000 1.103 23 K HN 0.467 nan 8.250 nan 0.000 0.441 24 V N 4.260 124.029 119.914 -0.242 0.000 2.686 24 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 24 V C 0.653 176.659 176.094 -0.145 0.000 1.065 24 V CA -0.090 62.098 62.300 -0.187 0.000 0.894 24 V CB 1.101 32.794 31.823 -0.215 0.000 1.004 24 V HN 1.041 nan 8.190 nan 0.000 0.424 25 G N 4.805 113.541 108.800 -0.108 0.000 2.596 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 25 G C 0.296 175.156 174.900 -0.066 0.000 1.240 25 G CA 0.749 45.802 45.100 -0.078 0.000 0.985 25 G HN 1.142 nan 8.290 nan 0.000 0.555 26 D N 0.634 121.004 120.400 -0.050 0.000 2.358 26 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 26 D C 0.469 176.753 176.300 -0.026 0.000 1.123 26 D CA 0.339 54.322 54.000 -0.028 0.000 0.833 26 D CB 0.291 41.083 40.800 -0.013 0.000 0.946 26 D HN 0.370 nan 8.370 nan 0.000 0.505 27 K N 0.633 121.001 120.400 -0.055 0.000 2.324 27 K HA 0.353 4.673 4.320 -0.000 0.000 0.253 27 K C -0.662 175.895 176.600 -0.071 0.000 0.932 27 K CA -0.471 55.788 56.287 -0.046 0.000 0.799 27 K CB 2.617 35.079 32.500 -0.063 0.000 1.154 27 K HN 0.074 nan 8.250 nan 0.000 0.425 28 E N 3.566 123.756 120.200 -0.018 0.000 2.113 28 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 28 E C -0.932 175.709 176.600 0.068 0.000 0.924 28 E CA -0.422 55.977 56.400 -0.002 0.000 0.764 28 E CB 0.798 30.533 29.700 0.059 0.000 1.104 28 E HN 0.355 nan 8.360 nan 0.000 0.406 29 L N 3.901 125.183 121.223 0.098 0.000 2.350 29 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 29 L C -0.693 176.453 176.870 0.459 0.000 1.015 29 L CA -1.216 53.768 54.840 0.241 0.000 0.821 29 L CB 1.301 43.442 42.059 0.137 0.000 1.370 29 L HN 0.463 nan 8.230 nan 0.000 0.416 30 F N -1.170 118.935 119.950 0.258 0.000 2.603 30 F HA 0.863 5.390 4.527 0.000 0.000 0.317 30 F C -0.571 175.068 175.800 -0.268 0.000 1.066 30 F CA -0.838 57.213 58.000 0.085 0.000 0.941 30 F CB 2.030 41.041 39.000 0.018 0.000 1.291 30 F HN 0.322 nan 8.300 nan 0.000 0.472 31 T N 1.561 115.857 114.554 -0.431 0.000 2.921 31 T HA 0.268 4.618 4.350 -0.000 0.000 0.297 31 T C -0.011 174.613 174.700 -0.127 0.000 1.013 31 T CA -0.631 61.050 62.100 -0.699 0.000 0.990 31 T CB 0.705 68.879 68.868 -1.157 0.000 1.023 31 T HN 0.891 nan 8.240 nan 0.000 0.447 32 N N 3.616 122.265 118.700 -0.084 0.000 2.383 32 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 32 N C -0.137 175.438 175.510 0.108 0.000 1.141 32 N CA -0.250 52.865 53.050 0.109 0.000 0.851 32 N CB 0.061 38.612 38.487 0.106 0.000 0.976 32 N HN 0.298 nan 8.380 nan 0.000 0.465 33 R N 0.479 120.998 120.500 0.032 0.000 2.202 33 R HA 0.102 4.442 4.340 -0.000 0.000 0.334 33 R C 0.236 176.663 176.300 0.212 0.000 1.036 33 R CA -0.565 55.575 56.100 0.067 0.000 0.878 33 R CB -0.021 30.272 30.300 -0.012 0.000 1.067 33 R HN 0.208 nan 8.270 nan 0.000 0.457 34 W N 1.727 123.000 121.300 -0.045 0.000 2.436 34 W HA -0.010 4.649 4.660 -0.000 0.000 0.284 34 W C 1.347 177.828 176.519 -0.063 0.000 1.225 34 W CA 0.030 57.349 57.345 -0.044 0.000 1.271 34 W CB -0.500 28.953 29.460 -0.012 0.000 1.114 34 W HN 0.507 nan 8.180 nan 0.000 0.559 35 N N 0.358 119.168 118.700 0.184 0.000 2.184 35 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 35 N C 1.708 177.243 175.510 0.042 0.000 1.011 35 N CA 1.363 54.465 53.050 0.086 0.000 0.867 35 N CB -0.871 37.656 38.487 0.066 0.000 0.993 35 N HN 0.183 nan 8.380 nan 0.000 0.433 36 L N 0.572 121.826 121.223 0.051 0.000 2.492 36 L HA -0.024 4.316 4.340 -0.000 0.000 0.223 36 L C 2.113 178.949 176.870 -0.058 0.000 1.132 36 L CA 0.351 55.237 54.840 0.078 0.000 0.850 36 L CB -0.110 42.041 42.059 0.153 0.000 0.966 36 L HN 0.185 nan 8.230 nan 0.000 0.454 37 Q N -0.405 119.241 119.800 -0.256 0.000 2.050 37 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 37 Q C 2.382 178.057 176.000 -0.541 0.000 0.980 37 Q CA 2.044 57.380 55.803 -0.778 0.000 0.840 37 Q CB -0.101 28.204 28.738 -0.720 0.000 0.898 37 Q HN 0.554 nan 8.270 nan 0.000 0.424 38 S N -0.104 115.446 115.700 -0.250 0.000 2.496 38 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 38 S C 1.869 176.425 174.600 -0.074 0.000 0.996 38 S CA 0.255 58.374 58.200 -0.134 0.000 0.927 38 S CB -0.178 62.966 63.200 -0.093 0.000 0.774 38 S HN 0.236 nan 8.310 nan 0.000 0.524 39 L N 0.526 121.712 121.223 -0.063 0.000 2.072 39 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 39 L C 2.551 179.473 176.870 0.086 0.000 1.079 39 L CA 0.905 55.682 54.840 -0.104 0.000 0.752 39 L CB -0.655 41.285 42.059 -0.199 0.000 0.906 39 L HN 0.274 nan 8.230 nan 0.000 0.436 40 L N -0.461 120.904 121.223 0.237 0.000 2.083 40 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 40 L C 2.530 179.581 176.870 0.302 0.000 1.083 40 L CA 0.797 55.863 54.840 0.377 0.000 0.752 40 L CB -0.348 42.001 42.059 0.485 0.000 0.899 40 L HN 0.234 nan 8.230 nan 0.000 0.433 41 L N -1.056 120.304 121.223 0.228 0.000 2.141 41 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 41 L C 2.516 179.463 176.870 0.129 0.000 1.094 41 L CA 1.455 56.423 54.840 0.214 0.000 0.763 41 L CB -0.267 41.897 42.059 0.175 0.000 0.908 41 L HN 0.064 nan 8.230 nan 0.000 0.437 42 S N -0.708 115.040 115.700 0.079 0.000 2.387 42 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 42 S C 2.065 176.707 174.600 0.070 0.000 1.026 42 S CA 0.922 59.147 58.200 0.042 0.000 0.972 42 S CB -0.300 62.885 63.200 -0.025 0.000 0.814 42 S HN 0.627 nan 8.310 nan 0.000 0.477 43 A N 1.092 123.989 122.820 0.130 0.000 1.930 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 43 A C 2.059 179.722 177.584 0.132 0.000 1.175 43 A CA 1.466 53.610 52.037 0.179 0.000 0.627 43 A CB -0.567 18.638 19.000 0.342 0.000 0.815 43 A HN 0.557 nan 8.150 nan 0.000 0.443 44 Q N -0.385 119.497 119.800 0.136 0.000 2.046 44 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 44 Q C 1.929 177.980 176.000 0.086 0.000 0.975 44 Q CA 1.649 57.518 55.803 0.109 0.000 0.836 44 Q CB -0.199 28.618 28.738 0.133 0.000 0.896 44 Q HN 0.678 nan 8.270 nan 0.000 0.428 45 I N 0.643 121.263 120.570 0.082 0.000 2.394 45 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 45 I C 2.084 178.230 176.117 0.048 0.000 1.136 45 I CA 1.545 62.882 61.300 0.062 0.000 1.425 45 I CB -0.083 37.950 38.000 0.054 0.000 1.079 45 I HN 0.365 nan 8.210 nan 0.000 0.425 46 T N -2.315 112.269 114.554 0.050 0.000 3.107 46 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 46 T C 1.473 176.199 174.700 0.042 0.000 1.096 46 T CA 0.340 62.464 62.100 0.040 0.000 1.012 46 T CB 0.309 69.198 68.868 0.034 0.000 0.977 46 T HN 0.480 nan 8.240 nan 0.000 0.527 47 G N 1.855 110.684 108.800 0.049 0.000 2.176 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 47 G C 0.041 174.969 174.900 0.045 0.000 1.024 47 G CA 0.190 45.316 45.100 0.043 0.000 0.755 47 G HN 0.584 nan 8.290 nan 0.000 0.507 48 M N 0.544 120.183 119.600 0.066 0.000 2.250 48 M HA 0.223 4.703 4.480 -0.000 0.000 0.325 48 M C 0.779 177.111 176.300 0.054 0.000 1.084 48 M CA 0.840 56.186 55.300 0.078 0.000 1.161 48 M CB 0.382 33.067 32.600 0.141 0.000 1.481 48 M HN 0.118 nan 8.290 nan 0.000 0.449 49 T N 2.981 117.556 114.554 0.035 0.000 2.744 49 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 49 T C -0.373 174.311 174.700 -0.028 0.000 0.957 49 T CA -0.735 61.363 62.100 -0.003 0.000 1.002 49 T CB 0.380 69.242 68.868 -0.009 0.000 0.919 49 T HN 0.531 nan 8.240 nan 0.000 0.468 50 V N 1.888 121.751 119.914 -0.084 0.000 2.769 50 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 50 V C -0.171 175.804 176.094 -0.199 0.000 1.058 50 V CA -0.625 61.560 62.300 -0.192 0.000 0.952 50 V CB 2.036 33.681 31.823 -0.296 0.000 1.019 50 V HN 0.722 nan 8.190 nan 0.000 0.445 51 T N 5.228 119.640 114.554 -0.236 0.000 2.792 51 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 51 T C -0.299 174.242 174.700 -0.266 0.000 0.990 51 T CA -0.049 61.927 62.100 -0.206 0.000 0.960 51 T CB 0.907 69.689 68.868 -0.143 0.000 0.939 51 T HN 0.650 nan 8.240 nan 0.000 0.439 52 I N 3.302 123.699 120.570 -0.289 0.000 2.353 52 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 52 I C 0.315 176.306 176.117 -0.210 0.000 0.992 52 I CA -0.634 60.462 61.300 -0.342 0.000 1.268 52 I CB 1.209 38.866 38.000 -0.573 0.000 1.387 52 I HN 0.289 nan 8.210 nan 0.000 0.478 53 K N 4.111 124.429 120.400 -0.136 0.000 2.265 53 K HA 0.605 4.925 4.320 -0.000 0.000 0.267 53 K C -0.591 175.987 176.600 -0.036 0.000 0.994 53 K CA -0.371 55.872 56.287 -0.074 0.000 0.860 53 K CB 1.785 34.257 32.500 -0.047 0.000 1.099 53 K HN 0.561 nan 8.250 nan 0.000 0.448 54 T N 1.224 115.752 114.554 -0.043 0.000 3.047 54 T HA 0.168 4.518 4.350 -0.000 0.000 0.340 54 T C -0.250 174.429 174.700 -0.035 0.000 1.421 54 T CA -0.692 61.392 62.100 -0.026 0.000 1.090 54 T CB 1.058 69.917 68.868 -0.016 0.000 1.292 54 T HN 0.623 nan 8.240 nan 0.000 0.480 55 N N 1.642 120.329 118.700 -0.022 0.000 2.494 55 N HA 0.217 4.957 4.740 -0.000 0.000 0.182 55 N C 0.885 176.393 175.510 -0.002 0.000 1.076 55 N CA 0.588 53.633 53.050 -0.007 0.000 0.908 55 N CB 0.212 38.702 38.487 0.004 0.000 0.967 55 N HN 0.626 nan 8.380 nan 0.000 0.449 56 A N 0.246 123.035 122.820 -0.051 0.000 3.215 56 A HA 0.203 4.523 4.320 -0.000 0.000 0.269 56 A C -0.092 177.281 177.584 -0.350 0.000 1.517 56 A CA -0.383 51.573 52.037 -0.135 0.000 1.221 56 A CB -0.525 18.378 19.000 -0.163 0.000 1.160 56 A HN 0.366 nan 8.150 nan 0.000 0.620 57 c N 2.756 121.287 118.600 -0.115 0.000 2.615 57 c HA 0.554 5.124 4.570 -0.000 0.000 0.503 57 c C 0.199 174.290 174.090 0.001 0.000 1.039 57 c CA -0.233 56.041 56.329 -0.091 0.000 1.226 57 c CB -2.600 39.890 42.510 -0.033 0.000 1.447 57 c HN 0.846 nan 8.230 nan 0.000 0.572 58 H N 0.164 119.249 119.070 0.026 0.000 2.990 58 H HA 0.484 5.040 4.556 0.000 0.000 0.336 58 H C -0.751 174.606 175.328 0.048 0.000 1.306 58 H CA -0.967 55.099 56.048 0.031 0.000 1.118 58 H CB 0.001 29.784 29.762 0.036 0.000 1.856 58 H HN 0.109 nan 8.280 nan 0.000 0.538 59 N N 0.203 119.041 118.700 0.230 0.000 2.458 59 N HA 0.271 5.011 4.740 -0.000 0.000 0.258 59 N C 1.254 176.922 175.510 0.264 0.000 1.219 59 N CA 1.725 54.879 53.050 0.173 0.000 0.902 59 N CB 0.990 39.549 38.487 0.120 0.000 1.076 59 N HN 1.105 nan 8.380 nan 0.000 0.455 60 G N 0.449 109.377 108.800 0.213 0.000 2.205 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 60 G C 0.531 175.658 174.900 0.379 0.000 0.980 60 G CA 0.241 45.494 45.100 0.254 0.000 0.632 60 G HN 0.872 nan 8.290 nan 0.000 0.533 61 G N 0.108 109.020 108.800 0.188 0.000 2.507 61 G HA2 0.679 4.639 3.960 -0.000 0.000 0.271 61 G HA3 0.679 4.639 3.960 -0.000 0.000 0.271 61 G C 0.594 175.494 174.900 -0.001 0.000 1.189 61 G CA 0.453 45.518 45.100 -0.058 0.000 0.859 61 G HN 1.169 nan 8.290 nan 0.000 0.542 62 G N -1.041 107.636 108.800 -0.204 0.000 2.477 62 G HA2 0.712 4.672 3.960 -0.000 0.000 0.304 62 G HA3 0.712 4.672 3.960 -0.000 0.000 0.304 62 G C -0.914 173.808 174.900 -0.295 0.000 1.175 62 G CA -0.568 44.108 45.100 -0.706 0.000 0.907 62 G HN 1.082 nan 8.290 nan 0.000 0.509 63 F N -1.174 118.507 119.950 -0.449 0.000 2.654 63 F HA 0.633 5.160 4.527 -0.000 0.000 0.308 63 F C 0.306 175.994 175.800 -0.188 0.000 1.108 63 F CA -0.596 57.256 58.000 -0.247 0.000 0.957 63 F CB 1.809 40.698 39.000 -0.184 0.000 1.309 63 F HN 0.512 nan 8.300 nan 0.000 0.446 64 S N -1.031 114.647 115.700 -0.037 0.000 2.728 64 S HA 0.357 4.827 4.470 -0.000 0.000 0.257 64 S C -0.464 174.216 174.600 0.133 0.000 1.060 64 S CA -0.242 57.922 58.200 -0.059 0.000 1.126 64 S CB -0.220 62.928 63.200 -0.087 0.000 1.099 64 S HN 0.691 nan 8.310 nan 0.000 0.617 65 E N 1.422 121.738 120.200 0.192 0.000 2.133 65 E HA 0.637 4.987 4.350 -0.000 0.000 0.274 65 E C -1.487 175.153 176.600 0.066 0.000 0.930 65 E CA -0.648 55.814 56.400 0.104 0.000 0.770 65 E CB 2.160 31.884 29.700 0.041 0.000 1.104 65 E HN 0.194 nan 8.360 nan 0.000 0.403 66 V N 4.397 124.311 119.914 -0.000 0.000 2.789 66 V HA 0.469 4.589 4.120 -0.000 0.000 0.311 66 V C -0.416 175.488 176.094 -0.317 0.000 1.073 66 V CA -0.785 61.373 62.300 -0.236 0.000 0.921 66 V CB 1.888 33.485 31.823 -0.376 0.000 1.009 66 V HN 0.587 nan 8.190 nan 0.000 0.426 67 I N 3.717 124.048 120.570 -0.397 0.000 2.406 67 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 67 I C -1.166 174.719 176.117 -0.387 0.000 0.999 67 I CA -0.215 60.931 61.300 -0.256 0.000 1.124 67 I CB 1.522 39.447 38.000 -0.125 0.000 1.289 67 I HN 0.429 nan 8.210 nan 0.000 0.441 68 F N 5.829 125.780 119.950 0.002 0.000 2.385 68 F HA 0.538 5.065 4.527 -0.000 0.000 0.360 68 F C 0.664 176.464 175.800 -0.000 0.000 1.122 68 F CA -0.495 57.507 58.000 0.003 0.000 1.090 68 F CB 0.789 39.796 39.000 0.012 0.000 1.150 68 F HN 0.346 nan 8.300 nan 0.000 0.472 69 R N 0.000 120.573 120.500 0.121 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.143 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