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 3gtk_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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 1.196 121.792 120.570 0.043 0.000 2.769 2 I HA 0.631 4.800 4.170 -0.002 0.000 0.298 2 I C -1.019 174.991 176.117 -0.178 0.000 1.128 2 I CA -1.183 60.101 61.300 -0.026 0.000 1.031 2 I CB 2.207 40.168 38.000 -0.065 0.000 1.235 2 I HN 0.274 nan 8.210 nan 0.000 0.423 3 V N 7.903 127.478 119.914 -0.565 0.000 2.678 3 V HA 0.072 4.191 4.120 -0.002 0.000 0.304 3 V C -1.943 173.869 176.094 -0.471 0.000 1.086 3 V CA -0.498 61.232 62.300 -0.951 0.000 1.246 3 V CB -0.902 30.460 31.823 -0.769 0.000 0.861 3 V HN 0.695 nan 8.190 nan 0.000 0.491 4 P HA 0.366 nan 4.420 nan 0.000 0.276 4 P C -0.749 176.390 177.300 -0.267 0.000 1.244 4 P CA -0.442 62.481 63.100 -0.296 0.000 0.801 4 P CB 0.627 32.115 31.700 -0.355 0.000 1.006 5 V N 1.719 121.521 119.914 -0.188 0.000 2.465 5 V HA 0.458 4.577 4.120 -0.002 0.000 0.279 5 V C 0.269 176.264 176.094 -0.164 0.000 1.045 5 V CA -0.724 61.490 62.300 -0.143 0.000 0.938 5 V CB -0.292 31.478 31.823 -0.088 0.000 0.986 5 V HN 0.583 nan 8.190 nan 0.000 0.467 6 R N 1.416 121.822 120.500 -0.156 0.000 1.200 6 R HA -0.136 4.203 4.340 -0.002 0.000 0.419 6 R C -0.081 176.064 176.300 -0.258 0.000 1.345 6 R CA 0.408 56.416 56.100 -0.153 0.000 1.193 6 R CB -1.212 29.032 30.300 -0.093 0.000 3.456 6 R HN 1.217 nan 8.270 nan 0.000 0.497 7 C N 4.766 123.927 119.300 -0.230 0.000 2.555 7 C HA 0.288 4.747 4.460 -0.002 0.000 0.385 7 C C 1.959 176.839 174.990 -0.183 0.000 1.296 7 C CA -0.541 58.298 59.018 -0.299 0.000 1.757 7 C CB -1.286 26.350 27.740 -0.174 0.000 2.445 7 C HN 0.694 nan 8.230 nan 0.000 0.571 8 F N 4.003 123.934 119.950 -0.032 0.000 2.104 8 F HA -0.353 4.173 4.527 -0.002 0.000 0.289 8 F C 2.797 178.585 175.800 -0.021 0.000 1.115 8 F CA 2.472 60.458 58.000 -0.024 0.000 1.273 8 F CB -1.247 37.743 39.000 -0.016 0.000 0.933 8 F HN 0.841 nan 8.300 nan 0.000 0.517 9 S N 0.935 116.747 115.700 0.188 0.000 2.572 9 S HA -0.351 4.118 4.470 -0.002 0.000 0.241 9 S C 2.170 176.788 174.600 0.031 0.000 1.130 9 S CA 1.369 59.622 58.200 0.087 0.000 1.516 9 S CB -1.488 61.747 63.200 0.059 0.000 1.155 9 S HN 0.645 nan 8.310 nan 0.000 0.401 10 C N 1.102 120.395 119.300 -0.013 0.000 5.340 10 C HA 0.484 4.943 4.460 -0.002 0.000 0.292 10 C C 2.551 177.526 174.990 -0.024 0.000 1.186 10 C CA 0.982 59.981 59.018 -0.033 0.000 1.893 10 C CB -1.867 25.837 27.740 -0.060 0.000 1.896 10 C HN 1.476 nan 8.230 nan 0.000 0.370 11 G N -0.556 108.219 108.800 -0.042 0.000 4.080 11 G HA2 0.036 3.995 3.960 -0.002 0.000 0.219 11 G HA3 0.036 3.995 3.960 -0.002 0.000 0.219 11 G C 0.074 174.941 174.900 -0.056 0.000 0.843 11 G CA 0.167 45.242 45.100 -0.042 0.000 0.856 11 G HN 0.814 nan 8.290 nan 0.000 0.616 12 K N 2.325 122.690 120.400 -0.058 0.000 2.504 12 K HA 0.248 4.567 4.320 -0.002 0.000 0.278 12 K C 1.150 177.709 176.600 -0.069 0.000 1.025 12 K CA 0.282 56.536 56.287 -0.056 0.000 1.093 12 K CB 0.503 32.970 32.500 -0.055 0.000 0.873 12 K HN 0.467 nan 8.250 nan 0.000 0.483 13 V N 3.829 123.709 119.914 -0.056 0.000 2.475 13 V HA -0.039 4.080 4.120 -0.002 0.000 0.292 13 V C 1.075 177.130 176.094 -0.065 0.000 1.003 13 V CA 0.073 62.337 62.300 -0.060 0.000 1.120 13 V CB 0.255 32.054 31.823 -0.041 0.000 0.937 13 V HN 0.641 nan 8.190 nan 0.000 0.476 14 V N 1.684 121.542 119.914 -0.094 0.000 3.379 14 V HA 0.330 4.449 4.120 -0.002 0.000 0.249 14 V C 2.316 178.365 176.094 -0.075 0.000 1.184 14 V CA 1.035 63.279 62.300 -0.093 0.000 1.106 14 V CB -0.711 31.025 31.823 -0.145 0.000 0.826 14 V HN 0.864 nan 8.190 nan 0.000 0.465 15 G N 2.492 111.235 108.800 -0.095 0.000 2.550 15 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.222 15 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.222 15 G C 1.119 176.022 174.900 0.005 0.000 1.113 15 G CA 1.595 46.651 45.100 -0.073 0.000 0.748 15 G HN 0.764 nan 8.290 nan 0.000 0.585 16 D N -0.140 120.270 120.400 0.017 0.000 2.349 16 D HA 0.055 4.694 4.640 -0.002 0.000 0.215 16 D C 1.839 178.189 176.300 0.082 0.000 1.016 16 D CA 0.411 54.440 54.000 0.047 0.000 0.870 16 D CB -0.145 40.669 40.800 0.024 0.000 0.917 16 D HN 0.291 nan 8.370 nan 0.000 0.524 17 K N -0.513 119.943 120.400 0.094 0.000 2.367 17 K HA 0.091 4.410 4.320 -0.002 0.000 0.194 17 K C 1.476 178.206 176.600 0.216 0.000 1.027 17 K CA -0.316 56.038 56.287 0.112 0.000 1.075 17 K CB 0.119 32.653 32.500 0.057 0.000 0.845 17 K HN 0.166 nan 8.250 nan 0.000 0.529 18 W N 2.617 123.932 121.300 0.025 0.000 2.315 18 W HA -0.288 4.371 4.660 -0.001 0.000 0.323 18 W C 1.202 177.813 176.519 0.153 0.000 1.233 18 W CA 1.481 58.885 57.345 0.097 0.000 1.267 18 W CB 0.199 29.696 29.460 0.062 0.000 1.160 18 W HN 0.061 nan 8.180 nan 0.000 0.474 19 E N 0.523 120.754 120.200 0.051 0.000 2.035 19 E HA -0.234 4.116 4.350 -0.002 0.000 0.204 19 E C 2.049 178.593 176.600 -0.094 0.000 1.025 19 E CA 2.120 58.465 56.400 -0.091 0.000 0.835 19 E CB -1.229 28.479 29.700 0.013 0.000 0.764 19 E HN 0.235 nan 8.360 nan 0.000 0.457 20 S N 0.915 116.617 115.700 0.004 0.000 2.380 20 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 20 S C 1.799 176.411 174.600 0.021 0.000 1.043 20 S CA 1.597 59.806 58.200 0.014 0.000 1.038 20 S CB -0.643 62.585 63.200 0.046 0.000 0.872 20 S HN 0.303 nan 8.310 nan 0.000 0.456 21 Y N 2.294 122.526 120.300 -0.115 0.000 2.014 21 Y HA -0.208 4.341 4.550 -0.001 0.000 0.270 21 Y C 2.083 177.850 175.900 -0.221 0.000 1.145 21 Y CA 1.282 59.296 58.100 -0.144 0.000 1.106 21 Y CB -1.089 37.287 38.460 -0.140 0.000 0.968 21 Y HN 0.091 nan 8.280 nan 0.000 0.484 22 L N 0.842 121.767 121.223 -0.496 0.000 2.021 22 L HA -0.314 4.025 4.340 -0.002 0.000 0.215 22 L C 2.287 178.955 176.870 -0.337 0.000 1.074 22 L CA 2.374 56.884 54.840 -0.550 0.000 0.760 22 L CB -1.311 40.437 42.059 -0.518 0.000 0.889 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 N N -0.978 117.586 118.700 -0.227 0.000 2.272 23 N HA -0.154 4.585 4.740 -0.002 0.000 0.185 23 N C 1.687 177.124 175.510 -0.121 0.000 1.014 23 N CA 0.882 53.847 53.050 -0.142 0.000 0.870 23 N CB -0.088 38.343 38.487 -0.093 0.000 0.975 23 N HN 0.287 nan 8.380 nan 0.000 0.433 24 L N -0.392 120.752 121.223 -0.130 0.000 2.418 24 L HA 0.012 4.351 4.340 -0.002 0.000 0.218 24 L C 1.531 178.325 176.870 -0.126 0.000 1.125 24 L CA 0.333 55.117 54.840 -0.094 0.000 0.835 24 L CB -0.149 41.884 42.059 -0.044 0.000 0.953 24 L HN 0.243 nan 8.230 nan 0.000 0.454 25 L N -1.048 120.050 121.223 -0.209 0.000 2.117 25 L HA -0.111 4.228 4.340 -0.002 0.000 0.200 25 L C 2.459 179.246 176.870 -0.138 0.000 1.110 25 L CA 0.886 55.608 54.840 -0.198 0.000 0.774 25 L CB -0.712 41.164 42.059 -0.305 0.000 0.934 25 L HN 0.137 nan 8.230 nan 0.000 0.456 26 Q N -0.115 119.596 119.800 -0.148 0.000 2.170 26 Q HA -0.242 4.097 4.340 -0.002 0.000 0.203 26 Q C 2.033 177.986 176.000 -0.079 0.000 0.976 26 Q CA 1.690 57.429 55.803 -0.106 0.000 0.858 26 Q CB 0.253 28.926 28.738 -0.109 0.000 0.907 26 Q HN 0.420 nan 8.270 nan 0.000 0.433 27 E N -0.635 119.516 120.200 -0.081 0.000 2.162 27 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 27 E C 0.481 177.051 176.600 -0.050 0.000 0.953 27 E CA 0.800 57.164 56.400 -0.060 0.000 0.849 27 E CB 0.408 30.073 29.700 -0.058 0.000 0.810 27 E HN 0.278 nan 8.360 nan 0.000 0.470 28 D N 0.389 120.756 120.400 -0.055 0.000 2.349 28 D HA 0.040 4.679 4.640 -0.002 0.000 0.214 28 D C -0.637 175.640 176.300 -0.038 0.000 1.063 28 D CA 0.130 54.106 54.000 -0.041 0.000 0.847 28 D CB 0.390 41.168 40.800 -0.037 0.000 0.933 28 D HN 0.074 nan 8.370 nan 0.000 0.513 29 E N -0.060 120.111 120.200 -0.048 0.000 2.246 29 E HA -0.177 4.172 4.350 -0.002 0.000 0.211 29 E C -0.902 175.677 176.600 -0.034 0.000 1.278 29 E CA 0.309 56.685 56.400 -0.041 0.000 0.694 29 E CB -0.976 28.706 29.700 -0.030 0.000 1.166 29 E HN 0.373 nan 8.360 nan 0.000 0.370 30 L N 0.305 121.502 121.223 -0.043 0.000 2.279 30 L HA 0.525 4.864 4.340 -0.002 0.000 0.262 30 L C 0.353 177.204 176.870 -0.031 0.000 1.019 30 L CA -1.142 53.681 54.840 -0.028 0.000 0.823 30 L CB 1.197 43.244 42.059 -0.020 0.000 1.358 30 L HN 0.171 nan 8.230 nan 0.000 0.432 31 D N -0.512 119.884 120.400 -0.006 0.000 2.229 31 D HA 0.103 4.742 4.640 -0.002 0.000 0.249 31 D C 0.302 176.628 176.300 0.043 0.000 1.027 31 D CA -0.408 53.597 54.000 0.009 0.000 0.923 31 D CB 1.814 42.625 40.800 0.019 0.000 1.174 31 D HN 0.453 nan 8.370 nan 0.000 0.443 32 E N 1.453 121.696 120.200 0.072 0.000 2.187 32 E HA -0.121 4.228 4.350 -0.002 0.000 0.199 32 E C 1.951 178.663 176.600 0.187 0.000 1.004 32 E CA 1.819 58.333 56.400 0.190 0.000 0.813 32 E CB -0.428 29.406 29.700 0.224 0.000 0.736 32 E HN 0.744 nan 8.360 nan 0.000 0.468 33 G N 0.409 109.275 108.800 0.111 0.000 2.511 33 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.216 33 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.216 33 G C 1.702 176.651 174.900 0.081 0.000 1.218 33 G CA 1.769 46.920 45.100 0.086 0.000 0.788 33 G HN 0.423 nan 8.290 nan 0.000 0.560 34 T N 0.226 114.819 114.554 0.065 0.000 3.055 34 T HA 0.325 4.674 4.350 -0.002 0.000 0.265 34 T C 2.518 177.258 174.700 0.067 0.000 1.111 34 T CA 1.252 63.384 62.100 0.053 0.000 1.118 34 T CB -0.083 68.806 68.868 0.034 0.000 0.909 34 T HN 0.368 nan 8.240 nan 0.000 0.501 35 A N 1.950 124.827 122.820 0.096 0.000 1.933 35 A HA 0.123 4.442 4.320 -0.002 0.000 0.218 35 A C 2.308 179.991 177.584 0.166 0.000 1.175 35 A CA 1.018 53.137 52.037 0.136 0.000 0.628 35 A CB -0.859 18.248 19.000 0.179 0.000 0.814 35 A HN 0.521 nan 8.150 nan 0.000 0.444 36 L N -0.490 120.824 121.223 0.152 0.000 2.201 36 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 36 L C 2.511 179.411 176.870 0.051 0.000 1.105 36 L CA 1.306 56.192 54.840 0.077 0.000 0.775 36 L CB -0.284 41.804 42.059 0.049 0.000 0.913 36 L HN 0.303 nan 8.230 nan 0.000 0.440 37 S N -0.843 114.890 115.700 0.054 0.000 2.470 37 S HA -0.054 4.415 4.470 -0.002 0.000 0.225 37 S C 1.970 176.590 174.600 0.033 0.000 1.006 37 S CA 0.396 58.618 58.200 0.038 0.000 0.934 37 S CB -0.039 63.182 63.200 0.036 0.000 0.778 37 S HN 0.318 nan 8.310 nan 0.000 0.517 38 R N 0.517 121.042 120.500 0.042 0.000 2.235 38 R HA 0.132 4.471 4.340 -0.002 0.000 0.213 38 R C 1.086 177.405 176.300 0.033 0.000 1.059 38 R CA 0.660 56.781 56.100 0.034 0.000 0.997 38 R CB -0.071 30.250 30.300 0.035 0.000 0.884 38 R HN 0.229 nan 8.270 nan 0.000 0.462 39 L N -0.666 120.580 121.223 0.039 0.000 2.567 39 L HA 0.292 4.631 4.340 -0.002 0.000 0.225 39 L C 1.125 178.003 176.870 0.014 0.000 1.119 39 L CA 1.137 55.997 54.840 0.032 0.000 0.871 39 L CB 0.787 42.870 42.059 0.041 0.000 1.036 39 L HN 0.423 nan 8.230 nan 0.000 0.459 40 G N -0.347 108.460 108.800 0.011 0.000 2.131 40 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.223 40 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.223 40 G C 0.259 175.155 174.900 -0.006 0.000 0.990 40 G CA -0.116 44.985 45.100 0.002 0.000 0.671 40 G HN 0.194 nan 8.290 nan 0.000 0.521 41 L N 1.102 122.323 121.223 -0.004 0.000 2.407 41 L HA 0.313 4.652 4.340 -0.002 0.000 0.261 41 L C 1.846 178.716 176.870 -0.001 0.000 1.108 41 L CA -0.075 54.758 54.840 -0.012 0.000 0.995 41 L CB 0.407 42.454 42.059 -0.021 0.000 1.349 41 L HN 0.452 nan 8.230 nan 0.000 0.423 42 K N 2.263 122.658 120.400 -0.008 0.000 2.067 42 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 42 K C 0.645 177.243 176.600 -0.004 0.000 1.048 42 K CA -0.044 56.244 56.287 0.001 0.000 0.954 42 K CB 0.002 32.499 32.500 -0.005 0.000 0.737 42 K HN 0.405 nan 8.250 nan 0.000 0.444 43 R N 1.273 121.744 120.500 -0.049 0.000 2.590 43 R HA -0.016 4.323 4.340 -0.002 0.000 0.274 43 R C 0.490 176.737 176.300 -0.087 0.000 1.061 43 R CA -0.269 55.753 56.100 -0.130 0.000 1.081 43 R CB -0.203 29.987 30.300 -0.183 0.000 0.984 43 R HN 0.349 nan 8.270 nan 0.000 0.448 44 Y N 1.047 121.347 120.300 -0.000 0.000 2.523 44 Y HA 0.055 4.604 4.550 -0.002 0.000 0.279 44 Y C 1.950 177.851 175.900 0.001 0.000 1.139 44 Y CA -0.668 57.433 58.100 0.001 0.000 1.296 44 Y CB -1.042 37.423 38.460 0.008 0.000 1.045 44 Y HN 0.760 nan 8.280 nan 0.000 0.538 45 C N -0.891 118.314 119.300 -0.157 0.000 2.411 45 C HA -0.185 4.274 4.460 -0.002 0.000 0.279 45 C C 2.216 177.212 174.990 0.011 0.000 1.288 45 C CA 0.752 59.754 59.018 -0.028 0.000 1.764 45 C CB -1.704 25.944 27.740 -0.153 0.000 1.974 45 C HN 0.688 nan 8.230 nan 0.000 0.498 46 C N -0.383 118.901 119.300 -0.027 0.000 2.524 46 C HA 0.180 4.639 4.460 -0.002 0.000 0.284 46 C C 2.925 177.899 174.990 -0.028 0.000 1.346 46 C CA 0.315 59.304 59.018 -0.049 0.000 1.739 46 C CB -1.250 26.450 27.740 -0.067 0.000 2.119 46 C HN 0.594 nan 8.230 nan 0.000 0.501 47 R N 1.737 122.246 120.500 0.015 0.000 2.140 47 R HA -0.242 4.097 4.340 -0.002 0.000 0.250 47 R C 2.186 178.498 176.300 0.020 0.000 1.150 47 R CA 2.255 58.370 56.100 0.025 0.000 0.966 47 R CB -0.204 30.146 30.300 0.084 0.000 0.869 47 R HN 0.639 nan 8.270 nan 0.000 0.445 48 R N -0.823 119.711 120.500 0.057 0.000 2.275 48 R HA 0.039 4.378 4.340 -0.002 0.000 0.199 48 R C 1.666 177.984 176.300 0.030 0.000 0.989 48 R CA 0.841 56.976 56.100 0.059 0.000 1.016 48 R CB -0.343 30.014 30.300 0.094 0.000 0.918 48 R HN 0.074 nan 8.270 nan 0.000 0.473 49 M N 0.271 119.855 119.600 -0.026 0.000 2.156 49 M HA 0.121 4.600 4.480 -0.002 0.000 0.264 49 M C 1.350 177.588 176.300 -0.102 0.000 1.067 49 M CA 1.219 56.457 55.300 -0.104 0.000 1.131 49 M CB -0.004 32.472 32.600 -0.206 0.000 1.368 49 M HN 0.161 nan 8.290 nan 0.000 0.416 50 I N -1.022 119.488 120.570 -0.100 0.000 2.339 50 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 50 I C 2.160 178.268 176.117 -0.016 0.000 1.096 50 I CA 0.767 62.001 61.300 -0.111 0.000 1.408 50 I CB -1.421 36.402 38.000 -0.295 0.000 1.092 50 I HN 0.221 nan 8.210 nan 0.000 0.423 51 L N 0.863 122.069 121.223 -0.027 0.000 2.042 51 L HA -0.194 4.146 4.340 -0.002 0.000 0.210 51 L C 2.280 179.237 176.870 0.146 0.000 1.076 51 L CA 2.342 57.229 54.840 0.080 0.000 0.749 51 L CB -0.885 41.214 42.059 0.067 0.000 0.893 51 L HN 0.437 nan 8.230 nan 0.000 0.432 52 T N -3.615 111.008 114.554 0.115 0.000 3.206 52 T HA 0.012 4.361 4.350 -0.002 0.000 0.253 52 T C 0.783 175.566 174.700 0.137 0.000 1.042 52 T CA -0.416 61.754 62.100 0.116 0.000 0.931 52 T CB -0.990 67.932 68.868 0.090 0.000 1.029 52 T HN 0.427 nan 8.240 nan 0.000 0.564 53 H N 0.502 119.598 119.070 0.043 0.000 2.652 53 H HA 0.462 5.017 4.556 -0.002 0.000 0.349 53 H C -1.248 174.086 175.328 0.011 0.000 1.099 53 H CA -0.325 55.697 56.048 -0.044 0.000 1.417 53 H CB 1.076 30.699 29.762 -0.232 0.000 1.457 53 H HN 0.081 nan 8.280 nan 0.000 0.568 54 V N 5.236 124.774 119.914 -0.628 0.000 2.443 54 V HA -0.016 4.103 4.120 -0.002 0.000 0.293 54 V C -0.365 175.337 176.094 -0.652 0.000 1.021 54 V CA -0.703 61.304 62.300 -0.488 0.000 0.848 54 V CB 1.520 33.258 31.823 -0.142 0.000 0.998 54 V HN 0.789 nan 8.190 nan 0.000 0.424 55 D N 4.103 124.228 120.400 -0.459 0.000 2.619 55 D HA 0.280 4.919 4.640 -0.002 0.000 0.224 55 D C 1.195 177.518 176.300 0.037 0.000 1.133 55 D CA 0.086 53.976 54.000 -0.185 0.000 1.017 55 D CB 0.423 41.319 40.800 0.161 0.000 1.077 55 D HN 0.482 nan 8.370 nan 0.000 0.503 56 L N 1.621 122.889 121.223 0.075 0.000 2.265 56 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 56 L C 2.061 179.185 176.870 0.423 0.000 1.117 56 L CA 0.122 55.086 54.840 0.208 0.000 0.782 56 L CB -0.272 41.990 42.059 0.339 0.000 0.914 56 L HN 0.387 nan 8.230 nan 0.000 0.441 57 I N 0.368 121.146 120.570 0.347 0.000 2.194 57 I HA -0.290 3.879 4.170 -0.002 0.000 0.246 57 I C 2.478 178.779 176.117 0.308 0.000 1.093 57 I CA 1.573 63.075 61.300 0.337 0.000 1.355 57 I CB -0.356 37.732 38.000 0.146 0.000 1.046 57 I HN 0.245 nan 8.210 nan 0.000 0.413 58 E N 0.593 120.928 120.200 0.224 0.000 2.097 58 E HA -0.262 4.088 4.350 -0.002 0.000 0.196 58 E C 2.192 178.886 176.600 0.158 0.000 1.000 58 E CA 1.467 57.972 56.400 0.174 0.000 0.804 58 E CB -0.344 29.445 29.700 0.147 0.000 0.740 58 E HN 0.578 nan 8.360 nan 0.000 0.454 59 K N -0.704 119.774 120.400 0.130 0.000 2.314 59 K HA 0.047 4.366 4.320 -0.002 0.000 0.198 59 K C 2.001 178.679 176.600 0.131 0.000 1.045 59 K CA 0.103 56.433 56.287 0.072 0.000 0.988 59 K CB -0.040 32.443 32.500 -0.028 0.000 0.783 59 K HN -0.012 nan 8.250 nan 0.000 0.484 60 F N 1.567 121.602 119.950 0.142 0.000 2.075 60 F HA -0.142 4.385 4.527 -0.001 0.000 0.297 60 F C 1.903 177.812 175.800 0.181 0.000 1.113 60 F CA 1.265 59.327 58.000 0.103 0.000 1.218 60 F CB -0.424 38.588 39.000 0.020 0.000 0.984 60 F HN -0.113 nan 8.300 nan 0.000 0.472 61 L N -0.680 120.753 121.223 0.351 0.000 2.261 61 L HA -0.201 4.138 4.340 -0.002 0.000 0.216 61 L C 2.341 179.354 176.870 0.239 0.000 1.114 61 L CA 0.833 55.818 54.840 0.242 0.000 0.777 61 L CB -0.700 41.460 42.059 0.169 0.000 0.910 61 L HN 0.012 nan 8.230 nan 0.000 0.440 62 R N -0.150 120.499 120.500 0.248 0.000 2.159 62 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 62 R C 0.101 176.427 176.300 0.042 0.000 1.131 62 R CA 0.862 57.025 56.100 0.105 0.000 0.982 62 R CB -0.490 29.822 30.300 0.021 0.000 0.868 62 R HN 0.174 nan 8.270 nan 0.000 0.453 63 Y N -0.023 120.302 120.300 0.042 0.000 2.379 63 Y HA 0.028 4.577 4.550 -0.001 0.000 0.337 63 Y C 1.775 177.698 175.900 0.039 0.000 1.238 63 Y CA -0.036 58.087 58.100 0.038 0.000 1.405 63 Y CB 0.270 38.760 38.460 0.050 0.000 1.310 63 Y HN 0.042 nan 8.280 nan 0.000 0.569 64 N N 0.959 119.757 118.700 0.163 0.000 2.178 64 N HA 0.023 4.762 4.740 -0.002 0.000 0.189 64 N C -1.294 174.272 175.510 0.093 0.000 1.048 64 N CA 0.277 53.384 53.050 0.095 0.000 0.855 64 N CB -0.830 37.689 38.487 0.053 0.000 1.028 64 N HN 0.594 nan 8.380 nan 0.000 0.441 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.138 63.100 0.063 0.000 0.000 65 P CB 0.000 31.734 31.700 0.056 0.000 0.000