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 3gtg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYcCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 I N 1.660 122.196 120.570 -0.057 0.000 2.693 2 I HA 0.663 4.832 4.170 -0.001 0.000 0.303 2 I C -0.796 175.146 176.117 -0.291 0.000 1.025 2 I CA -1.115 60.111 61.300 -0.124 0.000 1.086 2 I CB 2.008 39.926 38.000 -0.137 0.000 1.268 2 I HN 0.343 nan 8.210 nan 0.000 0.440 3 V N 6.971 126.528 119.914 -0.596 0.000 2.814 3 V HA 0.157 4.276 4.120 -0.001 0.000 0.307 3 V C -1.924 173.886 176.094 -0.474 0.000 1.089 3 V CA -0.649 61.101 62.300 -0.917 0.000 1.212 3 V CB -0.792 30.588 31.823 -0.737 0.000 0.912 3 V HN 0.778 nan 8.190 nan 0.000 0.497 4 P HA 0.480 nan 4.420 nan 0.000 0.281 4 P C -0.765 176.381 177.300 -0.258 0.000 1.264 4 P CA -0.563 62.363 63.100 -0.290 0.000 0.824 4 P CB 1.058 32.572 31.700 -0.309 0.000 1.092 5 V N 0.287 120.092 119.914 -0.181 0.000 2.785 5 V HA 0.431 4.550 4.120 -0.001 0.000 0.300 5 V C 0.436 176.422 176.094 -0.181 0.000 1.062 5 V CA -0.903 61.308 62.300 -0.148 0.000 1.029 5 V CB -0.562 31.203 31.823 -0.096 0.000 1.024 5 V HN 0.592 nan 8.190 nan 0.000 0.477 6 R N 0.145 120.549 120.500 -0.161 0.000 1.756 6 R HA -0.138 4.201 4.340 -0.001 0.000 0.379 6 R C 0.006 176.142 176.300 -0.273 0.000 1.251 6 R CA 0.412 56.416 56.100 -0.161 0.000 1.119 6 R CB -1.374 28.864 30.300 -0.103 0.000 3.262 6 R HN 1.288 nan 8.270 nan 0.000 0.487 7 C N 3.784 122.926 119.300 -0.262 0.000 2.596 7 C HA 0.123 4.582 4.460 -0.001 0.000 0.414 7 C C 1.921 176.770 174.990 -0.234 0.000 1.396 7 C CA -0.405 58.408 59.018 -0.341 0.000 1.698 7 C CB -0.696 26.930 27.740 -0.191 0.000 2.572 7 C HN 0.683 nan 8.230 nan 0.000 0.604 8 F N 3.381 123.310 119.950 -0.036 0.000 2.115 8 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 8 F C 2.769 178.554 175.800 -0.026 0.000 1.092 8 F CA 1.981 59.964 58.000 -0.029 0.000 1.245 8 F CB -0.654 38.333 39.000 -0.023 0.000 0.995 8 F HN 0.828 nan 8.300 nan 0.000 0.481 9 S N -1.131 114.655 115.700 0.143 0.000 2.371 9 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 9 S C 1.954 176.557 174.600 0.006 0.000 1.029 9 S CA 1.188 59.426 58.200 0.063 0.000 0.978 9 S CB -1.018 62.205 63.200 0.038 0.000 0.833 9 S HN 0.403 nan 8.310 nan 0.000 0.466 10 c N 0.395 118.980 118.600 -0.027 0.000 2.684 10 c HA 0.637 5.207 4.570 -0.001 0.000 0.283 10 c C 2.437 176.504 174.090 -0.037 0.000 1.346 10 c CA 0.525 56.827 56.329 -0.046 0.000 1.707 10 c CB -0.537 41.931 42.510 -0.070 0.000 2.137 10 c HN 0.878 nan 8.230 nan 0.000 0.544 11 G N -0.180 108.590 108.800 -0.049 0.000 2.211 11 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.201 11 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.201 11 G C 0.127 174.993 174.900 -0.057 0.000 0.997 11 G CA 0.082 45.156 45.100 -0.045 0.000 0.652 11 G HN 0.491 nan 8.290 nan 0.000 0.500 12 K N 1.979 122.341 120.400 -0.064 0.000 2.436 12 K HA 0.403 4.723 4.320 -0.001 0.000 0.282 12 K C 1.451 178.008 176.600 -0.072 0.000 1.044 12 K CA 0.157 56.407 56.287 -0.061 0.000 1.028 12 K CB 0.626 33.090 32.500 -0.061 0.000 0.919 12 K HN 0.798 nan 8.250 nan 0.000 0.474 13 V N 3.654 123.533 119.914 -0.057 0.000 2.621 13 V HA -0.086 4.033 4.120 -0.001 0.000 0.300 13 V C 0.831 176.888 176.094 -0.062 0.000 1.031 13 V CA 0.275 62.541 62.300 -0.057 0.000 1.210 13 V CB -0.084 31.717 31.823 -0.037 0.000 0.864 13 V HN 0.642 nan 8.190 nan 0.000 0.477 14 V N 1.764 121.627 119.914 -0.085 0.000 3.484 14 V HA 0.374 4.493 4.120 -0.001 0.000 0.252 14 V C 2.307 178.371 176.094 -0.051 0.000 1.282 14 V CA 0.878 63.132 62.300 -0.077 0.000 1.104 14 V CB -0.751 31.001 31.823 -0.118 0.000 0.868 14 V HN 0.973 nan 8.190 nan 0.000 0.457 15 G N 2.889 111.645 108.800 -0.073 0.000 2.766 15 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.222 15 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.222 15 G C 1.034 175.949 174.900 0.025 0.000 1.225 15 G CA 1.924 46.995 45.100 -0.049 0.000 0.784 15 G HN 0.736 nan 8.290 nan 0.000 0.631 16 D N 0.357 120.770 120.400 0.022 0.000 2.393 16 D HA -0.063 4.576 4.640 -0.001 0.000 0.220 16 D C 1.765 178.111 176.300 0.075 0.000 0.974 16 D CA 1.024 55.051 54.000 0.046 0.000 0.931 16 D CB -0.238 40.576 40.800 0.023 0.000 0.889 16 D HN 0.419 nan 8.370 nan 0.000 0.512 17 K N -1.084 119.370 120.400 0.090 0.000 2.358 17 K HA 0.116 4.435 4.320 -0.001 0.000 0.197 17 K C 1.189 177.905 176.600 0.192 0.000 1.025 17 K CA -0.378 55.971 56.287 0.103 0.000 1.104 17 K CB 0.052 32.583 32.500 0.051 0.000 0.855 17 K HN 0.232 nan 8.250 nan 0.000 0.531 18 W N 1.870 123.195 121.300 0.041 0.000 2.453 18 W HA -0.111 4.549 4.660 -0.001 0.000 0.289 18 W C 0.940 177.554 176.519 0.158 0.000 1.215 18 W CA 1.069 58.481 57.345 0.113 0.000 1.297 18 W CB 0.399 29.913 29.460 0.089 0.000 1.113 18 W HN 0.037 nan 8.180 nan 0.000 0.551 19 E N 0.545 120.826 120.200 0.135 0.000 2.012 19 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 19 E C 2.114 178.687 176.600 -0.045 0.000 1.007 19 E CA 1.701 58.103 56.400 0.004 0.000 0.816 19 E CB -0.996 28.744 29.700 0.066 0.000 0.762 19 E HN 0.081 nan 8.360 nan 0.000 0.451 20 S N 0.364 116.075 115.700 0.019 0.000 2.440 20 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 20 S C 1.606 176.225 174.600 0.032 0.000 1.010 20 S CA 0.725 58.935 58.200 0.017 0.000 0.972 20 S CB -0.327 62.896 63.200 0.038 0.000 0.774 20 S HN 0.284 nan 8.310 nan 0.000 0.501 21 Y N 1.982 122.194 120.300 -0.145 0.000 2.070 21 Y HA -0.118 4.431 4.550 -0.001 0.000 0.279 21 Y C 1.852 177.594 175.900 -0.264 0.000 1.134 21 Y CA 1.232 59.208 58.100 -0.207 0.000 1.113 21 Y CB -0.904 37.380 38.460 -0.293 0.000 0.981 21 Y HN 0.122 nan 8.280 nan 0.000 0.487 22 L N 0.576 121.516 121.223 -0.472 0.000 2.042 22 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 22 L C 2.189 178.868 176.870 -0.317 0.000 1.076 22 L CA 2.110 56.640 54.840 -0.516 0.000 0.749 22 L CB -1.162 40.634 42.059 -0.438 0.000 0.893 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 N N -0.944 117.631 118.700 -0.209 0.000 2.205 23 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 23 N C 1.631 177.072 175.510 -0.115 0.000 1.015 23 N CA 0.869 53.842 53.050 -0.128 0.000 0.862 23 N CB -0.049 38.390 38.487 -0.079 0.000 0.986 23 N HN 0.250 nan 8.380 nan 0.000 0.429 24 L N -0.401 120.747 121.223 -0.126 0.000 2.446 24 L HA 0.060 4.399 4.340 -0.001 0.000 0.219 24 L C 1.347 178.144 176.870 -0.121 0.000 1.116 24 L CA 0.326 55.112 54.840 -0.090 0.000 0.844 24 L CB -0.152 41.884 42.059 -0.038 0.000 0.970 24 L HN 0.220 nan 8.230 nan 0.000 0.457 25 L N -1.040 120.061 121.223 -0.204 0.000 2.115 25 L HA -0.059 4.280 4.340 -0.001 0.000 0.200 25 L C 2.475 179.259 176.870 -0.144 0.000 1.094 25 L CA 0.824 55.544 54.840 -0.200 0.000 0.769 25 L CB -0.630 41.236 42.059 -0.321 0.000 0.931 25 L HN 0.091 nan 8.230 nan 0.000 0.455 26 Q N -0.127 119.579 119.800 -0.156 0.000 2.119 26 Q HA -0.216 4.123 4.340 -0.001 0.000 0.201 26 Q C 2.061 178.012 176.000 -0.082 0.000 0.972 26 Q CA 1.597 57.332 55.803 -0.113 0.000 0.847 26 Q CB 0.279 28.946 28.738 -0.118 0.000 0.903 26 Q HN 0.399 nan 8.270 nan 0.000 0.433 27 E N -1.013 119.139 120.200 -0.080 0.000 2.340 27 E HA -0.066 4.283 4.350 -0.001 0.000 0.198 27 E C 0.411 176.982 176.600 -0.048 0.000 0.961 27 E CA 0.627 56.992 56.400 -0.058 0.000 0.905 27 E CB 0.515 30.182 29.700 -0.054 0.000 0.884 27 E HN 0.293 nan 8.360 nan 0.000 0.491 28 D N 0.336 120.704 120.400 -0.054 0.000 2.392 28 D HA 0.053 4.692 4.640 -0.001 0.000 0.206 28 D C -0.648 175.629 176.300 -0.039 0.000 1.046 28 D CA 0.153 54.128 54.000 -0.041 0.000 0.865 28 D CB 0.490 41.267 40.800 -0.038 0.000 0.969 28 D HN 0.042 nan 8.370 nan 0.000 0.509 29 E N 0.121 120.291 120.200 -0.050 0.000 2.442 29 E HA -0.159 4.190 4.350 -0.001 0.000 0.177 29 E C -0.915 175.663 176.600 -0.037 0.000 1.505 29 E CA 0.067 56.440 56.400 -0.045 0.000 0.662 29 E CB -1.002 28.677 29.700 -0.034 0.000 1.117 29 E HN 0.309 nan 8.360 nan 0.000 0.375 30 L N 0.838 122.033 121.223 -0.046 0.000 2.256 30 L HA 0.534 4.873 4.340 -0.001 0.000 0.261 30 L C 0.192 177.043 176.870 -0.032 0.000 1.022 30 L CA -1.060 53.761 54.840 -0.031 0.000 0.828 30 L CB 1.194 43.237 42.059 -0.026 0.000 1.374 30 L HN 0.251 nan 8.230 nan 0.000 0.436 31 D N -0.599 119.795 120.400 -0.009 0.000 2.181 31 D HA 0.124 4.763 4.640 -0.001 0.000 0.248 31 D C 0.358 176.677 176.300 0.032 0.000 1.020 31 D CA -0.369 53.633 54.000 0.003 0.000 0.891 31 D CB 1.967 42.772 40.800 0.009 0.000 1.187 31 D HN 0.429 nan 8.370 nan 0.000 0.443 32 E N 2.081 122.316 120.200 0.057 0.000 2.132 32 E HA -0.213 4.136 4.350 -0.001 0.000 0.218 32 E C 1.938 178.626 176.600 0.147 0.000 1.058 32 E CA 2.263 58.756 56.400 0.155 0.000 0.882 32 E CB -0.965 28.836 29.700 0.168 0.000 0.774 32 E HN 0.771 nan 8.360 nan 0.000 0.467 33 G N 0.226 109.081 108.800 0.092 0.000 2.679 33 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.217 33 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.217 33 G C 1.691 176.632 174.900 0.067 0.000 1.267 33 G CA 2.809 47.952 45.100 0.072 0.000 0.799 33 G HN 0.464 nan 8.290 nan 0.000 0.606 34 T N 0.302 114.887 114.554 0.052 0.000 2.760 34 T HA -0.019 4.331 4.350 -0.001 0.000 0.269 34 T C 2.495 177.226 174.700 0.052 0.000 1.047 34 T CA 2.120 64.245 62.100 0.042 0.000 1.139 34 T CB -0.477 68.407 68.868 0.027 0.000 0.855 34 T HN 0.518 nan 8.240 nan 0.000 0.471 35 A N 1.801 124.667 122.820 0.077 0.000 1.873 35 A HA 0.173 4.492 4.320 -0.001 0.000 0.215 35 A C 2.428 180.085 177.584 0.123 0.000 1.186 35 A CA 1.196 53.297 52.037 0.107 0.000 0.616 35 A CB -0.897 18.196 19.000 0.155 0.000 0.823 35 A HN 0.516 nan 8.150 nan 0.000 0.442 36 L N -0.254 121.042 121.223 0.121 0.000 2.127 36 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 36 L C 2.808 179.703 176.870 0.042 0.000 1.089 36 L CA 1.346 56.222 54.840 0.061 0.000 0.757 36 L CB -0.414 41.669 42.059 0.040 0.000 0.899 36 L HN 0.335 nan 8.230 nan 0.000 0.434 37 S N -0.635 115.093 115.700 0.046 0.000 2.368 37 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 37 S C 2.082 176.699 174.600 0.029 0.000 1.029 37 S CA 1.110 59.331 58.200 0.033 0.000 0.988 37 S CB -0.196 63.023 63.200 0.032 0.000 0.838 37 S HN 0.336 nan 8.310 nan 0.000 0.462 38 R N 0.201 120.722 120.500 0.035 0.000 2.189 38 R HA 0.085 4.424 4.340 -0.001 0.000 0.218 38 R C 0.994 177.311 176.300 0.029 0.000 1.074 38 R CA 0.625 56.742 56.100 0.029 0.000 0.991 38 R CB -0.100 30.216 30.300 0.027 0.000 0.883 38 R HN 0.258 nan 8.270 nan 0.000 0.457 39 L N -0.449 120.795 121.223 0.036 0.000 2.591 39 L HA 0.234 4.573 4.340 -0.001 0.000 0.228 39 L C 0.978 177.856 176.870 0.013 0.000 1.133 39 L CA 0.857 55.715 54.840 0.030 0.000 0.880 39 L CB 0.614 42.697 42.059 0.039 0.000 1.033 39 L HN 0.352 nan 8.230 nan 0.000 0.450 40 G N 0.173 108.980 108.800 0.011 0.000 2.182 40 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.248 40 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.248 40 G C 0.151 175.048 174.900 -0.005 0.000 1.042 40 G CA -0.113 44.989 45.100 0.003 0.000 0.775 40 G HN 0.236 nan 8.290 nan 0.000 0.501 41 L N 0.603 121.825 121.223 -0.003 0.000 2.407 41 L HA 0.322 4.661 4.340 -0.001 0.000 0.261 41 L C 1.827 178.697 176.870 0.000 0.000 1.108 41 L CA -0.184 54.650 54.840 -0.011 0.000 0.995 41 L CB 0.635 42.683 42.059 -0.018 0.000 1.349 41 L HN 0.427 nan 8.230 nan 0.000 0.423 42 K N 2.735 123.131 120.400 -0.007 0.000 2.186 42 K HA 0.030 4.350 4.320 -0.001 0.000 0.202 42 K C 0.508 177.107 176.600 -0.003 0.000 1.052 42 K CA 0.063 56.352 56.287 0.003 0.000 0.965 42 K CB 0.222 32.721 32.500 -0.002 0.000 0.746 42 K HN 0.439 nan 8.250 nan 0.000 0.457 43 R N 1.086 121.555 120.500 -0.052 0.000 2.390 43 R HA 0.081 4.420 4.340 -0.001 0.000 0.291 43 R C 0.416 176.649 176.300 -0.113 0.000 1.070 43 R CA -0.579 55.434 56.100 -0.145 0.000 1.014 43 R CB -0.014 30.162 30.300 -0.207 0.000 1.007 43 R HN 0.207 nan 8.270 nan 0.000 0.466 44 Y N 0.860 121.160 120.300 0.000 0.000 2.544 44 Y HA 0.036 4.585 4.550 -0.001 0.000 0.286 44 Y C 1.888 177.790 175.900 0.003 0.000 1.141 44 Y CA -0.542 57.560 58.100 0.003 0.000 1.299 44 Y CB -1.033 37.432 38.460 0.009 0.000 1.030 44 Y HN 0.712 nan 8.280 nan 0.000 0.543 45 c N -1.071 117.416 118.600 -0.188 0.000 2.413 45 c HA -0.183 4.386 4.570 -0.001 0.000 0.276 45 c C 2.508 176.590 174.090 -0.013 0.000 1.248 45 c CA 0.631 56.929 56.329 -0.052 0.000 1.742 45 c CB -1.655 40.751 42.510 -0.173 0.000 2.017 45 c HN 0.687 nan 8.230 nan 0.000 0.481 46 C N 0.457 119.722 119.300 -0.059 0.000 2.518 46 C HA 0.037 4.496 4.460 -0.001 0.000 0.279 46 C C 3.067 178.037 174.990 -0.034 0.000 1.279 46 C CA 0.855 59.836 59.018 -0.062 0.000 1.703 46 C CB -1.287 26.408 27.740 -0.076 0.000 2.072 46 C HN 0.609 nan 8.230 nan 0.000 0.487 47 R N 1.428 121.929 120.500 0.002 0.000 2.159 47 R HA -0.256 4.083 4.340 -0.001 0.000 0.249 47 R C 2.059 178.369 176.300 0.018 0.000 1.136 47 R CA 2.390 58.500 56.100 0.017 0.000 0.951 47 R CB -0.445 29.900 30.300 0.075 0.000 0.876 47 R HN 0.632 nan 8.270 nan 0.000 0.440 48 R N 0.048 120.585 120.500 0.062 0.000 2.377 48 R HA -0.057 4.282 4.340 -0.001 0.000 0.207 48 R C 1.478 177.803 176.300 0.042 0.000 1.075 48 R CA 1.196 57.338 56.100 0.070 0.000 1.035 48 R CB -0.248 30.119 30.300 0.111 0.000 0.857 48 R HN 0.154 nan 8.270 nan 0.000 0.475 49 M N -0.537 119.053 119.600 -0.016 0.000 2.501 49 M HA 0.249 4.728 4.480 -0.001 0.000 0.261 49 M C 0.986 177.256 176.300 -0.049 0.000 1.129 49 M CA 0.742 55.996 55.300 -0.076 0.000 1.126 49 M CB 0.321 32.808 32.600 -0.189 0.000 1.359 49 M HN 0.188 nan 8.290 nan 0.000 0.471 50 I N -1.285 119.264 120.570 -0.035 0.000 2.685 50 I HA -0.002 4.167 4.170 -0.001 0.000 0.251 50 I C 2.013 178.159 176.117 0.048 0.000 1.102 50 I CA 0.567 61.850 61.300 -0.030 0.000 1.442 50 I CB -1.415 36.442 38.000 -0.239 0.000 1.194 50 I HN 0.198 nan 8.210 nan 0.000 0.448 51 L N 1.284 122.504 121.223 -0.006 0.000 1.971 51 L HA -0.216 4.123 4.340 -0.001 0.000 0.215 51 L C 2.315 179.286 176.870 0.168 0.000 1.072 51 L CA 2.705 57.601 54.840 0.094 0.000 0.758 51 L CB -1.220 40.886 42.059 0.077 0.000 0.889 51 L HN 0.419 nan 8.230 nan 0.000 0.433 52 T N -3.077 111.557 114.554 0.134 0.000 3.194 52 T HA -0.055 4.294 4.350 -0.001 0.000 0.251 52 T C 0.893 175.691 174.700 0.164 0.000 1.132 52 T CA -0.117 62.062 62.100 0.132 0.000 1.028 52 T CB -1.158 67.776 68.868 0.109 0.000 0.976 52 T HN 0.514 nan 8.240 nan 0.000 0.535 53 H N 0.697 119.817 119.070 0.083 0.000 2.722 53 H HA 0.437 4.993 4.556 -0.001 0.000 0.328 53 H C -1.150 174.217 175.328 0.065 0.000 1.067 53 H CA -0.444 55.609 56.048 0.008 0.000 1.447 53 H CB 0.836 30.505 29.762 -0.154 0.000 1.469 53 H HN 0.025 nan 8.280 nan 0.000 0.544 54 V N 5.952 125.574 119.914 -0.486 0.000 2.417 54 V HA 0.020 4.139 4.120 -0.001 0.000 0.291 54 V C 0.207 175.826 176.094 -0.791 0.000 1.024 54 V CA -0.755 61.267 62.300 -0.462 0.000 0.861 54 V CB 1.625 33.380 31.823 -0.114 0.000 0.985 54 V HN 0.817 nan 8.190 nan 0.000 0.436 55 D N 4.349 124.423 120.400 -0.542 0.000 2.479 55 D HA 0.260 4.899 4.640 -0.001 0.000 0.218 55 D C 0.511 176.819 176.300 0.014 0.000 1.131 55 D CA -0.180 53.657 54.000 -0.272 0.000 0.916 55 D CB 1.310 42.111 40.800 0.003 0.000 1.022 55 D HN 0.420 nan 8.370 nan 0.000 0.515 56 L N 3.857 125.127 121.223 0.077 0.000 2.477 56 L HA 0.031 4.370 4.340 -0.001 0.000 0.220 56 L C 2.165 179.313 176.870 0.465 0.000 1.106 56 L CA 0.005 55.003 54.840 0.264 0.000 0.851 56 L CB -0.062 42.210 42.059 0.356 0.000 0.994 56 L HN 0.395 nan 8.230 nan 0.000 0.462 57 I N 0.154 120.855 120.570 0.219 0.000 2.163 57 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 57 I C 2.424 178.707 176.117 0.276 0.000 1.085 57 I CA 1.526 62.929 61.300 0.172 0.000 1.347 57 I CB -0.224 37.773 38.000 -0.005 0.000 1.044 57 I HN 0.237 nan 8.210 nan 0.000 0.408 58 E N 0.829 121.153 120.200 0.207 0.000 2.113 58 E HA -0.326 4.023 4.350 -0.001 0.000 0.210 58 E C 2.215 178.926 176.600 0.185 0.000 1.040 58 E CA 2.039 58.547 56.400 0.179 0.000 0.847 58 E CB -0.444 29.352 29.700 0.160 0.000 0.755 58 E HN 0.598 nan 8.360 nan 0.000 0.459 59 K N -0.662 119.859 120.400 0.202 0.000 2.076 59 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 59 K C 2.276 179.007 176.600 0.219 0.000 1.051 59 K CA 0.613 56.985 56.287 0.141 0.000 0.949 59 K CB -0.309 32.233 32.500 0.070 0.000 0.726 59 K HN 0.017 nan 8.250 nan 0.000 0.443 60 F N 1.960 122.020 119.950 0.184 0.000 2.111 60 F HA -0.284 4.242 4.527 -0.001 0.000 0.300 60 F C 2.126 178.085 175.800 0.265 0.000 1.088 60 F CA 1.385 59.515 58.000 0.217 0.000 1.243 60 F CB -0.493 38.561 39.000 0.091 0.000 0.996 60 F HN -0.048 nan 8.300 nan 0.000 0.483 61 L N -0.705 120.740 121.223 0.370 0.000 2.012 61 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 61 L C 2.524 179.511 176.870 0.196 0.000 1.073 61 L CA 1.432 56.413 54.840 0.235 0.000 0.748 61 L CB -0.625 41.529 42.059 0.159 0.000 0.891 61 L HN 0.020 nan 8.230 nan 0.000 0.431 62 R N -0.903 119.678 120.500 0.134 0.000 2.185 62 R HA -0.185 4.154 4.340 -0.001 0.000 0.247 62 R C 0.297 176.562 176.300 -0.058 0.000 1.159 62 R CA 0.974 57.069 56.100 -0.008 0.000 0.988 62 R CB -0.268 29.965 30.300 -0.112 0.000 0.871 62 R HN 0.162 nan 8.270 nan 0.000 0.458 63 Y N -0.285 120.034 120.300 0.033 0.000 2.335 63 Y HA -0.088 4.461 4.550 -0.001 0.000 0.348 63 Y C 1.724 177.643 175.900 0.032 0.000 1.280 63 Y CA 0.246 58.361 58.100 0.026 0.000 1.504 63 Y CB 0.225 38.701 38.460 0.027 0.000 1.366 63 Y HN 0.007 nan 8.280 nan 0.000 0.621 64 N N 0.142 118.956 118.700 0.189 0.000 2.335 64 N HA 0.091 4.830 4.740 -0.001 0.000 0.197 64 N C -1.398 174.165 175.510 0.088 0.000 1.045 64 N CA 0.255 53.367 53.050 0.103 0.000 0.928 64 N CB -1.064 37.463 38.487 0.067 0.000 1.118 64 N HN 0.610 nan 8.380 nan 0.000 0.471 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.133 63.100 0.056 0.000 0.000 65 P CB 0.000 31.727 31.700 0.045 0.000 0.000