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 3gtp_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 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.450 55.300 0.251 0.000 0.988 1 M CB 0.000 32.762 32.600 0.269 0.000 1.302 2 I N 3.534 124.167 120.570 0.105 0.000 3.614 2 I HA -0.205 3.964 4.170 -0.003 0.000 0.126 2 I C -0.286 175.638 176.117 -0.323 0.000 0.995 2 I CA 1.097 62.356 61.300 -0.069 0.000 2.744 2 I CB -0.203 37.791 38.000 -0.010 0.000 1.219 2 I HN 0.501 nan 8.210 nan 0.000 0.343 3 V N 8.312 127.683 119.914 -0.906 0.000 3.141 3 V HA -0.181 3.937 4.120 -0.003 0.000 0.280 3 V C -1.367 174.391 176.094 -0.561 0.000 1.388 3 V CA -0.246 61.282 62.300 -1.287 0.000 1.417 3 V CB -1.083 30.232 31.823 -0.847 0.000 0.805 3 V HN 0.672 nan 8.190 nan 0.000 0.434 4 P HA 0.271 nan 4.420 nan 0.000 0.272 4 P C -0.308 176.896 177.300 -0.160 0.000 1.230 4 P CA -0.282 62.700 63.100 -0.196 0.000 0.788 4 P CB 0.454 32.076 31.700 -0.130 0.000 0.949 5 V N 2.678 122.544 119.914 -0.080 0.000 2.732 5 V HA 0.260 4.378 4.120 -0.003 0.000 0.297 5 V C 0.487 176.546 176.094 -0.059 0.000 1.060 5 V CA -0.619 61.648 62.300 -0.056 0.000 1.038 5 V CB -0.326 31.484 31.823 -0.022 0.000 1.003 5 V HN 0.580 nan 8.190 nan 0.000 0.481 6 R N 1.214 121.676 120.500 -0.065 0.000 1.849 6 R HA -0.165 4.173 4.340 -0.003 0.000 0.348 6 R C 0.190 176.421 176.300 -0.115 0.000 1.233 6 R CA 0.384 56.446 56.100 -0.065 0.000 1.195 6 R CB -1.505 28.783 30.300 -0.021 0.000 3.360 6 R HN 1.139 nan 8.270 nan 0.000 0.489 7 C N 3.774 122.956 119.300 -0.196 0.000 2.502 7 C HA 0.005 4.463 4.460 -0.003 0.000 0.404 7 C C 1.916 176.786 174.990 -0.199 0.000 1.409 7 C CA -0.244 58.562 59.018 -0.354 0.000 1.648 7 C CB -0.666 26.912 27.740 -0.271 0.000 2.571 7 C HN 0.704 nan 8.230 nan 0.000 0.601 8 F N 3.154 123.089 119.950 -0.026 0.000 2.202 8 F HA -0.131 4.395 4.527 -0.002 0.000 0.301 8 F C 2.502 178.289 175.800 -0.021 0.000 1.082 8 F CA 1.361 59.348 58.000 -0.021 0.000 1.313 8 F CB -0.542 38.449 39.000 -0.014 0.000 1.024 8 F HN 0.797 nan 8.300 nan 0.000 0.495 9 S N -0.793 114.951 115.700 0.073 0.000 2.468 9 S HA -0.088 4.380 4.470 -0.003 0.000 0.226 9 S C 1.895 176.485 174.600 -0.017 0.000 1.051 9 S CA 0.366 58.589 58.200 0.038 0.000 0.943 9 S CB -0.751 62.462 63.200 0.022 0.000 0.810 9 S HN 0.600 nan 8.310 nan 0.000 0.509 10 c N 0.759 119.326 118.600 -0.055 0.000 2.525 10 c HA 0.713 5.281 4.570 -0.003 0.000 0.291 10 c C 2.278 176.345 174.090 -0.038 0.000 1.351 10 c CA 0.518 56.811 56.329 -0.061 0.000 1.771 10 c CB -0.414 42.040 42.510 -0.094 0.000 2.177 10 c HN 0.848 nan 8.230 nan 0.000 0.510 11 G N 0.752 109.530 108.800 -0.036 0.000 2.259 11 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.217 11 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.217 11 G C 0.155 175.037 174.900 -0.029 0.000 1.001 11 G CA 0.263 45.351 45.100 -0.020 0.000 0.627 11 G HN 0.803 nan 8.290 nan 0.000 0.501 12 K N 1.951 122.326 120.400 -0.043 0.000 2.447 12 K HA 0.392 4.710 4.320 -0.003 0.000 0.281 12 K C 1.402 177.976 176.600 -0.043 0.000 1.031 12 K CA 0.188 56.451 56.287 -0.040 0.000 1.019 12 K CB 0.534 33.007 32.500 -0.046 0.000 0.918 12 K HN 0.783 nan 8.250 nan 0.000 0.476 13 V N 3.186 123.082 119.914 -0.029 0.000 2.625 13 V HA -0.059 4.059 4.120 -0.003 0.000 0.305 13 V C 0.826 176.899 176.094 -0.035 0.000 1.055 13 V CA 0.162 62.445 62.300 -0.028 0.000 1.209 13 V CB 0.305 32.120 31.823 -0.013 0.000 0.877 13 V HN 0.645 nan 8.190 nan 0.000 0.489 14 V N 1.066 120.950 119.914 -0.051 0.000 3.398 14 V HA 0.469 4.588 4.120 -0.003 0.000 0.298 14 V C 1.791 177.863 176.094 -0.036 0.000 1.496 14 V CA 0.715 62.983 62.300 -0.052 0.000 1.044 14 V CB -0.309 31.454 31.823 -0.099 0.000 0.880 14 V HN 0.953 nan 8.190 nan 0.000 0.443 15 G N 2.675 111.454 108.800 -0.035 0.000 2.552 15 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.216 15 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.216 15 G C 1.156 176.082 174.900 0.044 0.000 1.240 15 G CA 1.483 46.571 45.100 -0.019 0.000 0.796 15 G HN 0.694 nan 8.290 nan 0.000 0.568 16 D N 1.048 121.472 120.400 0.041 0.000 2.254 16 D HA -0.175 4.463 4.640 -0.003 0.000 0.201 16 D C 1.589 177.944 176.300 0.091 0.000 0.998 16 D CA 1.289 55.325 54.000 0.060 0.000 0.885 16 D CB -0.449 40.373 40.800 0.037 0.000 0.915 16 D HN 0.417 nan 8.370 nan 0.000 0.460 17 K N -0.703 119.756 120.400 0.098 0.000 2.577 17 K HA 0.129 4.447 4.320 -0.003 0.000 0.210 17 K C 0.933 177.667 176.600 0.223 0.000 1.048 17 K CA -0.466 55.893 56.287 0.121 0.000 1.188 17 K CB -0.173 32.372 32.500 0.076 0.000 0.910 17 K HN 0.335 nan 8.250 nan 0.000 0.483 18 W N 1.467 122.791 121.300 0.040 0.000 2.501 18 W HA -0.086 4.573 4.660 -0.002 0.000 0.309 18 W C 1.156 177.765 176.519 0.150 0.000 1.165 18 W CA 0.719 58.120 57.345 0.094 0.000 1.381 18 W CB 0.329 29.826 29.460 0.063 0.000 1.142 18 W HN 0.094 nan 8.180 nan 0.000 0.509 19 E N 0.880 121.134 120.200 0.089 0.000 2.035 19 E HA -0.235 4.113 4.350 -0.003 0.000 0.204 19 E C 2.088 178.621 176.600 -0.112 0.000 1.025 19 E CA 2.213 58.570 56.400 -0.071 0.000 0.835 19 E CB -0.950 28.772 29.700 0.036 0.000 0.764 19 E HN 0.188 nan 8.360 nan 0.000 0.457 20 S N 0.643 116.334 115.700 -0.016 0.000 2.368 20 S HA -0.240 4.229 4.470 -0.003 0.000 0.226 20 S C 1.785 176.367 174.600 -0.030 0.000 1.044 20 S CA 1.625 59.818 58.200 -0.012 0.000 1.062 20 S CB -0.765 62.453 63.200 0.031 0.000 0.931 20 S HN 0.330 nan 8.310 nan 0.000 0.440 21 Y N 2.153 122.375 120.300 -0.130 0.000 2.029 21 Y HA -0.299 4.250 4.550 -0.003 0.000 0.269 21 Y C 2.036 177.786 175.900 -0.250 0.000 1.201 21 Y CA 1.605 59.604 58.100 -0.169 0.000 1.115 21 Y CB -0.940 37.422 38.460 -0.163 0.000 0.945 21 Y HN 0.109 nan 8.280 nan 0.000 0.497 22 L N 0.837 121.779 121.223 -0.468 0.000 1.990 22 L HA -0.333 4.005 4.340 -0.003 0.000 0.213 22 L C 2.334 178.989 176.870 -0.358 0.000 1.072 22 L CA 2.272 56.804 54.840 -0.514 0.000 0.755 22 L CB -1.211 40.575 42.059 -0.455 0.000 0.889 22 L HN 0.330 nan 8.230 nan 0.000 0.432 23 N N -0.433 118.122 118.700 -0.242 0.000 2.043 23 N HA -0.178 4.560 4.740 -0.003 0.000 0.193 23 N C 1.934 177.345 175.510 -0.165 0.000 1.037 23 N CA 1.364 54.314 53.050 -0.166 0.000 0.851 23 N CB -0.504 37.918 38.487 -0.108 0.000 1.027 23 N HN 0.281 nan 8.380 nan 0.000 0.422 24 L N 0.665 121.789 121.223 -0.165 0.000 2.349 24 L HA -0.127 4.212 4.340 -0.003 0.000 0.220 24 L C 2.023 178.788 176.870 -0.174 0.000 1.130 24 L CA 0.526 55.284 54.840 -0.136 0.000 0.791 24 L CB -0.141 41.864 42.059 -0.090 0.000 0.918 24 L HN 0.142 nan 8.230 nan 0.000 0.444 25 L N -1.450 119.612 121.223 -0.268 0.000 2.189 25 L HA -0.085 4.253 4.340 -0.003 0.000 0.199 25 L C 2.344 179.107 176.870 -0.178 0.000 1.074 25 L CA 0.952 55.636 54.840 -0.260 0.000 0.783 25 L CB -0.184 41.629 42.059 -0.410 0.000 0.955 25 L HN 0.241 nan 8.230 nan 0.000 0.460 26 Q N -0.847 118.844 119.800 -0.183 0.000 2.282 26 Q HA 0.014 4.353 4.340 -0.003 0.000 0.206 26 Q C 1.319 177.258 176.000 -0.102 0.000 0.878 26 Q CA 0.271 55.992 55.803 -0.137 0.000 0.944 26 Q CB 0.880 29.528 28.738 -0.150 0.000 1.100 26 Q HN 0.466 nan 8.270 nan 0.000 0.509 27 E N 0.786 120.925 120.200 -0.101 0.000 2.357 27 E HA -0.035 4.314 4.350 -0.003 0.000 0.190 27 E C 0.099 176.661 176.600 -0.063 0.000 1.022 27 E CA 0.510 56.865 56.400 -0.075 0.000 1.068 27 E CB 0.418 30.074 29.700 -0.074 0.000 1.465 27 E HN 0.433 nan 8.360 nan 0.000 0.503 28 D N 1.730 122.092 120.400 -0.063 0.000 2.494 28 D HA -0.037 4.602 4.640 -0.003 0.000 0.249 28 D C -0.799 175.469 176.300 -0.054 0.000 1.223 28 D CA 0.197 54.167 54.000 -0.051 0.000 0.865 28 D CB -0.541 40.234 40.800 -0.043 0.000 0.974 28 D HN 0.279 nan 8.370 nan 0.000 0.491 29 E N 0.193 120.356 120.200 -0.062 0.000 2.160 29 E HA -0.212 4.136 4.350 -0.003 0.000 0.180 29 E C -0.353 176.215 176.600 -0.053 0.000 1.452 29 E CA 0.200 56.565 56.400 -0.058 0.000 0.683 29 E CB -1.215 28.458 29.700 -0.044 0.000 1.072 29 E HN 0.541 nan 8.360 nan 0.000 0.332 30 L N 0.935 122.118 121.223 -0.067 0.000 2.331 30 L HA 0.356 4.694 4.340 -0.003 0.000 0.268 30 L C 0.738 177.576 176.870 -0.055 0.000 1.015 30 L CA -1.080 53.728 54.840 -0.053 0.000 0.807 30 L CB 0.875 42.904 42.059 -0.050 0.000 1.293 30 L HN 0.193 nan 8.230 nan 0.000 0.451 31 D N -0.062 120.319 120.400 -0.030 0.000 2.255 31 D HA 0.027 4.665 4.640 -0.003 0.000 0.249 31 D C 0.474 176.775 176.300 0.001 0.000 1.078 31 D CA -0.345 53.645 54.000 -0.017 0.000 0.896 31 D CB 1.582 42.381 40.800 -0.002 0.000 1.194 31 D HN 0.492 nan 8.370 nan 0.000 0.429 32 E N 2.111 122.323 120.200 0.020 0.000 2.208 32 E HA -0.159 4.190 4.350 -0.003 0.000 0.202 32 E C 1.922 178.602 176.600 0.134 0.000 1.014 32 E CA 1.659 58.123 56.400 0.108 0.000 0.819 32 E CB -0.583 29.220 29.700 0.172 0.000 0.735 32 E HN 0.729 nan 8.360 nan 0.000 0.469 33 G N 1.014 109.861 108.800 0.078 0.000 2.701 33 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.215 33 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.215 33 G C 1.667 176.605 174.900 0.064 0.000 1.297 33 G CA 2.140 47.279 45.100 0.065 0.000 0.807 33 G HN 0.431 nan 8.290 nan 0.000 0.608 34 T N 0.121 114.700 114.554 0.042 0.000 3.025 34 T HA 0.225 4.573 4.350 -0.003 0.000 0.270 34 T C 2.338 177.064 174.700 0.043 0.000 1.126 34 T CA 1.494 63.615 62.100 0.035 0.000 1.105 34 T CB -0.151 68.727 68.868 0.017 0.000 0.884 34 T HN 0.438 nan 8.240 nan 0.000 0.522 35 A N 1.495 124.351 122.820 0.060 0.000 1.930 35 A HA 0.280 4.598 4.320 -0.003 0.000 0.215 35 A C 2.231 179.911 177.584 0.159 0.000 1.176 35 A CA 0.659 52.742 52.037 0.076 0.000 0.632 35 A CB -0.636 18.379 19.000 0.026 0.000 0.819 35 A HN 0.504 nan 8.150 nan 0.000 0.445 36 L N -0.285 121.045 121.223 0.179 0.000 2.217 36 L HA -0.090 4.248 4.340 -0.003 0.000 0.211 36 L C 2.582 179.500 176.870 0.080 0.000 1.107 36 L CA 1.252 56.174 54.840 0.137 0.000 0.783 36 L CB -0.192 41.925 42.059 0.097 0.000 0.919 36 L HN 0.263 nan 8.230 nan 0.000 0.442 37 S N -0.610 115.130 115.700 0.067 0.000 2.414 37 S HA -0.112 4.356 4.470 -0.003 0.000 0.227 37 S C 2.023 176.645 174.600 0.038 0.000 1.022 37 S CA 0.674 58.901 58.200 0.045 0.000 0.958 37 S CB -0.154 63.069 63.200 0.038 0.000 0.797 37 S HN 0.323 nan 8.310 nan 0.000 0.493 38 R N 0.973 121.497 120.500 0.041 0.000 2.148 38 R HA 0.076 4.414 4.340 -0.003 0.000 0.227 38 R C 1.207 177.527 176.300 0.033 0.000 1.103 38 R CA 0.895 57.014 56.100 0.031 0.000 0.983 38 R CB -0.247 30.068 30.300 0.024 0.000 0.874 38 R HN 0.272 nan 8.270 nan 0.000 0.451 39 L N -0.260 120.992 121.223 0.048 0.000 2.599 39 L HA 0.281 4.619 4.340 -0.003 0.000 0.230 39 L C 1.161 178.048 176.870 0.029 0.000 1.141 39 L CA 0.872 55.739 54.840 0.046 0.000 0.877 39 L CB 0.469 42.570 42.059 0.069 0.000 1.009 39 L HN 0.459 nan 8.230 nan 0.000 0.447 40 G N 0.021 108.835 108.800 0.024 0.000 2.137 40 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.237 40 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.237 40 G C 0.142 175.046 174.900 0.006 0.000 1.002 40 G CA -0.291 44.817 45.100 0.013 0.000 0.702 40 G HN 0.226 nan 8.290 nan 0.000 0.515 41 L N 0.911 122.141 121.223 0.011 0.000 2.397 41 L HA 0.315 4.654 4.340 -0.003 0.000 0.263 41 L C 1.868 178.746 176.870 0.012 0.000 1.136 41 L CA -0.024 54.817 54.840 0.002 0.000 1.019 41 L CB 0.464 42.522 42.059 -0.002 0.000 1.352 41 L HN 0.458 nan 8.230 nan 0.000 0.420 42 K N 2.783 123.185 120.400 0.004 0.000 2.098 42 K HA 0.017 4.335 4.320 -0.003 0.000 0.203 42 K C 0.647 177.257 176.600 0.016 0.000 1.051 42 K CA -0.015 56.281 56.287 0.015 0.000 0.957 42 K CB 0.088 32.593 32.500 0.009 0.000 0.738 42 K HN 0.430 nan 8.250 nan 0.000 0.447 43 R N 0.940 121.417 120.500 -0.038 0.000 2.490 43 R HA 0.043 4.381 4.340 -0.003 0.000 0.280 43 R C 0.418 176.649 176.300 -0.116 0.000 1.077 43 R CA -0.425 55.597 56.100 -0.130 0.000 1.065 43 R CB -0.070 30.116 30.300 -0.190 0.000 1.003 43 R HN 0.304 nan 8.270 nan 0.000 0.470 44 Y N 0.481 120.773 120.300 -0.012 0.000 2.497 44 Y HA 0.094 4.642 4.550 -0.003 0.000 0.265 44 Y C 1.987 177.873 175.900 -0.023 0.000 1.111 44 Y CA -0.545 57.546 58.100 -0.014 0.000 1.288 44 Y CB -0.968 37.489 38.460 -0.005 0.000 1.082 44 Y HN 0.737 nan 8.280 nan 0.000 0.536 45 C N -0.573 118.663 119.300 -0.108 0.000 2.432 45 C HA -0.184 4.274 4.460 -0.003 0.000 0.277 45 C C 2.416 177.366 174.990 -0.067 0.000 1.249 45 C CA 0.848 59.851 59.018 -0.026 0.000 1.725 45 C CB -1.581 26.082 27.740 -0.127 0.000 2.028 45 C HN 0.657 nan 8.230 nan 0.000 0.477 46 c N 0.472 119.006 118.600 -0.110 0.000 2.448 46 c HA 0.056 4.624 4.570 -0.003 0.000 0.280 46 c C 3.076 177.128 174.090 -0.064 0.000 1.398 46 c CA 0.625 56.892 56.329 -0.104 0.000 1.774 46 c CB -1.602 40.847 42.510 -0.103 0.000 1.888 46 c HN 0.625 nan 8.230 nan 0.000 0.519 47 R N 1.420 121.911 120.500 -0.014 0.000 2.092 47 R HA -0.132 4.206 4.340 -0.003 0.000 0.231 47 R C 2.274 178.572 176.300 -0.002 0.000 1.119 47 R CA 1.575 57.684 56.100 0.016 0.000 0.970 47 R CB -0.177 30.174 30.300 0.086 0.000 0.864 47 R HN 0.584 nan 8.270 nan 0.000 0.440 48 R N -0.507 120.003 120.500 0.018 0.000 2.299 48 R HA 0.057 4.395 4.340 -0.003 0.000 0.197 48 R C 1.614 177.888 176.300 -0.043 0.000 0.971 48 R CA 0.809 56.914 56.100 0.010 0.000 1.030 48 R CB -0.273 30.061 30.300 0.056 0.000 0.932 48 R HN 0.009 nan 8.270 nan 0.000 0.477 49 M N 0.086 119.626 119.600 -0.101 0.000 2.296 49 M HA 0.113 4.592 4.480 -0.003 0.000 0.265 49 M C 0.992 177.228 176.300 -0.108 0.000 1.064 49 M CA 1.096 56.294 55.300 -0.170 0.000 1.109 49 M CB 0.086 32.531 32.600 -0.258 0.000 1.396 49 M HN 0.242 nan 8.290 nan 0.000 0.430 50 I N -1.529 118.981 120.570 -0.099 0.000 2.947 50 I HA 0.001 4.169 4.170 -0.003 0.000 0.263 50 I C 2.004 178.051 176.117 -0.116 0.000 1.130 50 I CA 0.502 61.736 61.300 -0.111 0.000 1.448 50 I CB -1.449 36.403 38.000 -0.247 0.000 1.222 50 I HN 0.234 nan 8.210 nan 0.000 0.453 51 L N 0.785 121.927 121.223 -0.136 0.000 2.079 51 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 51 L C 2.216 179.126 176.870 0.067 0.000 1.081 51 L CA 2.230 57.057 54.840 -0.022 0.000 0.752 51 L CB -1.098 40.975 42.059 0.024 0.000 0.896 51 L HN 0.198 nan 8.230 nan 0.000 0.433 52 T N -1.122 113.461 114.554 0.049 0.000 2.735 52 T HA -0.147 4.201 4.350 -0.003 0.000 0.256 52 T C 0.800 175.535 174.700 0.059 0.000 1.042 52 T CA 0.701 62.835 62.100 0.057 0.000 1.147 52 T CB -0.709 68.188 68.868 0.049 0.000 0.865 52 T HN 0.605 nan 8.240 nan 0.000 0.421 53 H N 1.795 120.847 119.070 -0.030 0.000 3.193 53 H HA -0.014 4.541 4.556 -0.003 0.000 0.306 53 H C -1.181 174.098 175.328 -0.082 0.000 0.960 53 H CA 0.343 56.334 56.048 -0.095 0.000 1.375 53 H CB 0.049 29.672 29.762 -0.232 0.000 1.321 53 H HN 0.047 nan 8.280 nan 0.000 0.578 54 V N 6.212 125.713 119.914 -0.689 0.000 2.350 54 V HA -0.029 4.089 4.120 -0.003 0.000 0.285 54 V C 0.076 175.746 176.094 -0.707 0.000 1.014 54 V CA -0.570 61.364 62.300 -0.611 0.000 0.831 54 V CB 1.274 32.976 31.823 -0.202 0.000 1.000 54 V HN 0.800 nan 8.190 nan 0.000 0.433 55 D N 4.212 124.178 120.400 -0.723 0.000 2.545 55 D HA 0.206 4.844 4.640 -0.003 0.000 0.227 55 D C 1.042 177.259 176.300 -0.140 0.000 1.150 55 D CA 0.153 53.964 54.000 -0.315 0.000 1.046 55 D CB 0.392 41.164 40.800 -0.047 0.000 1.098 55 D HN 0.483 nan 8.370 nan 0.000 0.502 56 L N 2.607 123.733 121.223 -0.162 0.000 2.240 56 L HA 0.027 4.366 4.340 -0.003 0.000 0.211 56 L C 2.201 178.743 176.870 -0.546 0.000 1.106 56 L CA 0.067 54.695 54.840 -0.354 0.000 0.793 56 L CB -0.354 41.494 42.059 -0.352 0.000 0.927 56 L HN 0.389 nan 8.230 nan 0.000 0.446 57 I N 0.588 121.064 120.570 -0.157 0.000 2.191 57 I HA -0.396 3.773 4.170 -0.003 0.000 0.248 57 I C 2.503 178.591 176.117 -0.047 0.000 1.061 57 I CA 1.721 63.063 61.300 0.070 0.000 1.329 57 I CB -0.171 37.933 38.000 0.174 0.000 1.024 57 I HN 0.291 nan 8.210 nan 0.000 0.423 58 E N 0.446 120.604 120.200 -0.070 0.000 2.147 58 E HA -0.297 4.051 4.350 -0.003 0.000 0.199 58 E C 2.215 178.748 176.600 -0.112 0.000 1.005 58 E CA 1.597 57.970 56.400 -0.044 0.000 0.810 58 E CB -0.284 29.405 29.700 -0.018 0.000 0.736 58 E HN 0.603 nan 8.360 nan 0.000 0.460 59 K N -0.466 119.779 120.400 -0.259 0.000 2.005 59 K HA -0.042 4.277 4.320 -0.003 0.000 0.206 59 K C 2.053 178.558 176.600 -0.158 0.000 1.044 59 K CA 0.961 57.077 56.287 -0.284 0.000 0.942 59 K CB -0.264 32.008 32.500 -0.380 0.000 0.727 59 K HN 0.007 nan 8.250 nan 0.000 0.439 60 F N 1.454 121.488 119.950 0.140 0.000 2.236 60 F HA -0.194 4.332 4.527 -0.002 0.000 0.302 60 F C 1.875 177.808 175.800 0.220 0.000 1.073 60 F CA 0.910 59.075 58.000 0.276 0.000 1.336 60 F CB -0.819 38.283 39.000 0.170 0.000 1.040 60 F HN -0.004 nan 8.300 nan 0.000 0.507 61 L N -0.736 120.617 121.223 0.216 0.000 2.141 61 L HA -0.160 4.178 4.340 -0.003 0.000 0.209 61 L C 2.621 179.521 176.870 0.051 0.000 1.094 61 L CA 0.872 55.791 54.840 0.131 0.000 0.763 61 L CB -0.406 41.700 42.059 0.078 0.000 0.908 61 L HN -0.059 nan 8.230 nan 0.000 0.437 62 R N -0.590 119.864 120.500 -0.076 0.000 2.127 62 R HA -0.128 4.210 4.340 -0.003 0.000 0.238 62 R C -0.007 176.178 176.300 -0.192 0.000 1.134 62 R CA 0.875 56.859 56.100 -0.194 0.000 0.975 62 R CB -0.462 29.629 30.300 -0.349 0.000 0.865 62 R HN 0.185 nan 8.270 nan 0.000 0.447 63 Y N 0.221 120.558 120.300 0.062 0.000 2.511 63 Y HA -0.052 4.497 4.550 -0.003 0.000 0.332 63 Y C 1.524 177.452 175.900 0.048 0.000 1.177 63 Y CA 0.098 58.232 58.100 0.057 0.000 1.422 63 Y CB 0.404 38.909 38.460 0.074 0.000 1.271 63 Y HN 0.097 nan 8.280 nan 0.000 0.550 64 N N 2.045 120.860 118.700 0.191 0.000 2.022 64 N HA -0.055 4.683 4.740 -0.003 0.000 0.194 64 N C -1.382 174.182 175.510 0.091 0.000 1.057 64 N CA 0.704 53.818 53.050 0.107 0.000 0.849 64 N CB -0.596 37.940 38.487 0.081 0.000 1.044 64 N HN 0.600 nan 8.380 nan 0.000 0.424 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.134 63.100 0.056 0.000 0.000 65 P CB 0.000 31.726 31.700 0.043 0.000 0.000