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 3li6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEALFKEIDV NGDGAVSYEE VKAFVSKKRA IKNEQLLQLI FKSIDADGNG DATA SEQUENCE EIDQNEFAKF YGSI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 E N -1.768 118.438 120.200 0.010 0.000 3.070 3 E HA -0.283 4.064 4.350 -0.004 0.000 0.285 3 E C 1.137 177.791 176.600 0.089 0.000 0.972 3 E CA 1.399 57.821 56.400 0.037 0.000 0.915 3 E CB -2.240 27.456 29.700 -0.007 0.000 1.466 3 E HN 1.610 nan 8.360 nan 0.000 0.432 4 A N 0.574 123.429 122.820 0.058 0.000 1.877 4 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 4 A C 2.210 179.825 177.584 0.052 0.000 1.186 4 A CA 1.687 53.756 52.037 0.053 0.000 0.620 4 A CB -0.313 18.710 19.000 0.039 0.000 0.822 4 A HN 0.204 nan 8.150 nan 0.000 0.443 5 L N -1.434 119.816 121.223 0.046 0.000 2.012 5 L HA -0.120 4.218 4.340 -0.004 0.000 0.210 5 L C 2.211 179.043 176.870 -0.062 0.000 1.073 5 L CA 2.297 57.134 54.840 -0.004 0.000 0.748 5 L CB -0.876 41.182 42.059 -0.002 0.000 0.891 5 L HN 0.441 nan 8.230 nan 0.000 0.431 6 F N 0.490 120.371 119.950 -0.115 0.000 2.126 6 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 6 F C 2.316 178.052 175.800 -0.106 0.000 1.096 6 F CA 1.960 59.885 58.000 -0.124 0.000 1.255 6 F CB -0.236 38.714 39.000 -0.082 0.000 0.997 6 F HN 0.060 nan 8.300 nan 0.000 0.479 7 K N -0.105 120.373 120.400 0.129 0.000 2.147 7 K HA -0.236 4.082 4.320 -0.004 0.000 0.205 7 K C 2.102 178.658 176.600 -0.073 0.000 1.049 7 K CA 1.641 57.955 56.287 0.044 0.000 0.936 7 K CB -0.360 32.191 32.500 0.085 0.000 0.722 7 K HN 0.477 nan 8.250 nan 0.000 0.446 8 E N 1.219 121.370 120.200 -0.082 0.000 2.107 8 E HA -0.131 4.216 4.350 -0.004 0.000 0.191 8 E C 1.894 178.419 176.600 -0.124 0.000 0.982 8 E CA 0.700 57.066 56.400 -0.057 0.000 0.809 8 E CB 0.080 29.791 29.700 0.017 0.000 0.756 8 E HN 0.253 nan 8.360 nan 0.000 0.459 9 I N 1.147 121.513 120.570 -0.340 0.000 2.353 9 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 9 I C 1.231 177.144 176.117 -0.340 0.000 1.119 9 I CA 0.502 61.546 61.300 -0.428 0.000 1.417 9 I CB -0.079 37.479 38.000 -0.736 0.000 1.078 9 I HN 0.017 nan 8.210 nan 0.000 0.421 10 D N 1.342 121.487 120.400 -0.426 0.000 2.600 10 D HA 0.023 4.660 4.640 -0.004 0.000 0.226 10 D C 1.291 177.493 176.300 -0.164 0.000 1.119 10 D CA 0.145 53.933 54.000 -0.354 0.000 1.051 10 D CB 0.363 40.896 40.800 -0.445 0.000 1.106 10 D HN -0.079 nan 8.370 nan 0.000 0.491 11 V N 2.512 122.353 119.914 -0.121 0.000 2.392 11 V HA -0.267 3.851 4.120 -0.004 0.000 0.249 11 V C 2.156 178.226 176.094 -0.040 0.000 1.059 11 V CA 1.974 64.237 62.300 -0.061 0.000 1.051 11 V CB -0.566 31.233 31.823 -0.041 0.000 0.658 11 V HN 0.615 nan 8.190 nan 0.000 0.455 12 N N 0.378 119.054 118.700 -0.041 0.000 2.336 12 N HA 0.115 4.853 4.740 -0.004 0.000 0.189 12 N C 1.343 176.847 175.510 -0.010 0.000 1.113 12 N CA 0.892 53.930 53.050 -0.020 0.000 0.858 12 N CB 0.177 38.655 38.487 -0.015 0.000 0.970 12 N HN 0.434 nan 8.380 nan 0.000 0.471 13 G N 1.524 110.316 108.800 -0.015 0.000 2.198 13 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.260 13 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.260 13 G C 0.310 175.229 174.900 0.032 0.000 1.025 13 G CA 0.593 45.700 45.100 0.012 0.000 0.769 13 G HN 0.679 nan 8.290 nan 0.000 0.507 14 D N -0.553 119.864 120.400 0.028 0.000 2.340 14 D HA 0.322 4.959 4.640 -0.004 0.000 0.220 14 D C 1.791 178.137 176.300 0.076 0.000 1.039 14 D CA 0.610 54.634 54.000 0.040 0.000 0.866 14 D CB -0.573 40.243 40.800 0.027 0.000 0.913 14 D HN 1.560 nan 8.370 nan 0.000 0.523 15 G N -0.580 108.299 108.800 0.132 0.000 2.157 15 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.248 15 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.248 15 G C 0.272 175.364 174.900 0.321 0.000 0.979 15 G CA 0.161 45.401 45.100 0.233 0.000 0.650 15 G HN 0.934 nan 8.290 nan 0.000 0.529 16 A N -0.762 122.187 122.820 0.215 0.000 2.414 16 A HA 0.830 5.148 4.320 -0.004 0.000 0.306 16 A C -0.448 177.148 177.584 0.021 0.000 1.054 16 A CA -0.305 51.844 52.037 0.188 0.000 0.724 16 A CB 2.281 21.340 19.000 0.099 0.000 1.267 16 A HN 1.139 nan 8.150 nan 0.000 0.418 17 V N 2.846 122.747 119.914 -0.022 0.000 2.370 17 V HA 0.474 4.591 4.120 -0.004 0.000 0.279 17 V C 0.783 176.844 176.094 -0.055 0.000 1.029 17 V CA 0.065 62.262 62.300 -0.173 0.000 0.870 17 V CB 1.098 32.733 31.823 -0.315 0.000 0.984 17 V HN 1.099 nan 8.190 nan 0.000 0.451 18 S N 4.402 120.071 115.700 -0.052 0.000 2.693 18 S HA 0.301 4.769 4.470 -0.004 0.000 0.276 18 S C 0.878 175.493 174.600 0.024 0.000 1.192 18 S CA -0.274 57.933 58.200 0.013 0.000 0.994 18 S CB 0.744 63.956 63.200 0.020 0.000 1.012 18 S HN 0.639 nan 8.310 nan 0.000 0.550 19 Y N 1.124 121.416 120.300 -0.014 0.000 2.165 19 Y HA -0.125 4.422 4.550 -0.005 0.000 0.286 19 Y C 2.345 178.243 175.900 -0.003 0.000 1.155 19 Y CA 2.303 60.400 58.100 -0.006 0.000 1.164 19 Y CB -0.345 38.116 38.460 0.000 0.000 0.978 19 Y HN 0.739 nan 8.280 nan 0.000 0.513 20 E N 0.429 120.621 120.200 -0.013 0.000 2.085 20 E HA -0.241 4.106 4.350 -0.004 0.000 0.194 20 E C 2.031 178.540 176.600 -0.151 0.000 0.994 20 E CA 1.830 58.181 56.400 -0.082 0.000 0.801 20 E CB -0.236 29.470 29.700 0.011 0.000 0.743 20 E HN 0.694 nan 8.360 nan 0.000 0.453 21 E N 0.080 120.207 120.200 -0.122 0.000 2.158 21 E HA -0.075 4.273 4.350 -0.004 0.000 0.191 21 E C 2.222 178.756 176.600 -0.109 0.000 0.982 21 E CA 0.497 56.833 56.400 -0.106 0.000 0.823 21 E CB 0.198 29.821 29.700 -0.128 0.000 0.766 21 E HN -0.012 nan 8.360 nan 0.000 0.468 22 V N 1.602 121.413 119.914 -0.171 0.000 2.261 22 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 22 V C 2.342 178.352 176.094 -0.140 0.000 1.047 22 V CA 1.927 64.141 62.300 -0.145 0.000 1.015 22 V CB -0.428 31.280 31.823 -0.191 0.000 0.642 22 V HN 0.198 nan 8.190 nan 0.000 0.446 23 K N 0.118 120.313 120.400 -0.342 0.000 2.074 23 K HA -0.222 4.096 4.320 -0.004 0.000 0.209 23 K C 2.145 178.675 176.600 -0.116 0.000 1.048 23 K CA 1.768 57.882 56.287 -0.289 0.000 0.926 23 K CB -0.340 31.922 32.500 -0.397 0.000 0.713 23 K HN 0.453 nan 8.250 nan 0.000 0.444 24 A N 0.173 122.945 122.820 -0.081 0.000 1.968 24 A HA -0.108 4.210 4.320 -0.004 0.000 0.217 24 A C 1.948 179.543 177.584 0.018 0.000 1.169 24 A CA 0.949 52.969 52.037 -0.029 0.000 0.638 24 A CB -0.628 18.360 19.000 -0.020 0.000 0.812 24 A HN 0.506 nan 8.150 nan 0.000 0.446 25 F N 0.314 120.199 119.950 -0.107 0.000 2.146 25 F HA -0.124 4.405 4.527 0.004 0.000 0.298 25 F C 2.132 177.889 175.800 -0.071 0.000 1.096 25 F CA 1.753 59.701 58.000 -0.087 0.000 1.275 25 F CB 0.087 39.029 39.000 -0.096 0.000 1.008 25 F HN 0.036 nan 8.300 nan 0.000 0.480 26 V N -0.485 119.407 119.914 -0.035 0.000 2.515 26 V HA -0.242 3.876 4.120 -0.004 0.000 0.250 26 V C 2.297 178.302 176.094 -0.148 0.000 1.058 26 V CA 1.878 64.108 62.300 -0.117 0.000 1.064 26 V CB -0.678 31.132 31.823 -0.021 0.000 0.675 26 V HN 0.330 nan 8.190 nan 0.000 0.461 27 S N -0.192 115.442 115.700 -0.110 0.000 2.348 27 S HA -0.261 4.207 4.470 -0.004 0.000 0.221 27 S C 1.996 176.515 174.600 -0.134 0.000 1.033 27 S CA 1.846 59.988 58.200 -0.097 0.000 1.010 27 S CB -0.325 62.835 63.200 -0.067 0.000 0.891 27 S HN 0.585 nan 8.310 nan 0.000 0.442 28 K N 1.369 121.667 120.400 -0.170 0.000 2.020 28 K HA -0.182 4.136 4.320 -0.004 0.000 0.212 28 K C 2.113 178.563 176.600 -0.251 0.000 1.050 28 K CA 1.510 57.680 56.287 -0.195 0.000 0.929 28 K CB -0.134 32.245 32.500 -0.202 0.000 0.714 28 K HN 0.188 nan 8.250 nan 0.000 0.443 29 K N 0.092 120.254 120.400 -0.397 0.000 2.032 29 K HA -0.150 4.168 4.320 -0.004 0.000 0.209 29 K C 2.277 178.762 176.600 -0.190 0.000 1.048 29 K CA 1.628 57.706 56.287 -0.348 0.000 0.927 29 K CB -0.104 32.121 32.500 -0.458 0.000 0.712 29 K HN 0.166 nan 8.250 nan 0.000 0.441 30 R N 0.301 120.708 120.500 -0.155 0.000 2.096 30 R HA -0.168 4.170 4.340 -0.004 0.000 0.240 30 R C 2.405 178.656 176.300 -0.081 0.000 1.139 30 R CA 1.558 57.602 56.100 -0.095 0.000 0.952 30 R CB -0.521 29.735 30.300 -0.073 0.000 0.854 30 R HN 0.212 nan 8.270 nan 0.000 0.436 31 A N 1.014 123.782 122.820 -0.087 0.000 1.972 31 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 31 A C 2.151 179.694 177.584 -0.068 0.000 1.169 31 A CA 1.235 53.230 52.037 -0.069 0.000 0.635 31 A CB -0.438 18.521 19.000 -0.068 0.000 0.810 31 A HN 0.208 nan 8.150 nan 0.000 0.446 32 I N -0.852 119.666 120.570 -0.086 0.000 2.233 32 I HA -0.212 3.955 4.170 -0.004 0.000 0.243 32 I C 2.497 178.579 176.117 -0.058 0.000 1.093 32 I CA 1.631 62.887 61.300 -0.074 0.000 1.380 32 I CB -0.264 37.682 38.000 -0.090 0.000 1.067 32 I HN 0.335 nan 8.210 nan 0.000 0.413 33 K N 1.237 121.601 120.400 -0.060 0.000 2.074 33 K HA -0.252 4.065 4.320 -0.004 0.000 0.209 33 K C 1.818 178.401 176.600 -0.030 0.000 1.048 33 K CA 2.081 58.343 56.287 -0.041 0.000 0.926 33 K CB -0.114 32.361 32.500 -0.042 0.000 0.713 33 K HN 0.240 nan 8.250 nan 0.000 0.444 34 N N 0.440 119.120 118.700 -0.033 0.000 2.084 34 N HA -0.149 4.589 4.740 -0.004 0.000 0.190 34 N C 1.597 177.093 175.510 -0.024 0.000 1.030 34 N CA 1.269 54.305 53.050 -0.024 0.000 0.849 34 N CB 0.023 38.493 38.487 -0.027 0.000 1.012 34 N HN 0.165 nan 8.380 nan 0.000 0.423 35 E N 0.602 120.782 120.200 -0.034 0.000 2.171 35 E HA -0.198 4.149 4.350 -0.004 0.000 0.197 35 E C 1.624 178.205 176.600 -0.031 0.000 0.997 35 E CA 1.174 57.551 56.400 -0.039 0.000 0.810 35 E CB -0.041 29.631 29.700 -0.047 0.000 0.738 35 E HN 0.584 nan 8.360 nan 0.000 0.467 36 Q N -0.572 119.214 119.800 -0.024 0.000 2.297 36 Q HA -0.001 4.337 4.340 -0.004 0.000 0.203 36 Q C 2.298 178.297 176.000 -0.001 0.000 0.931 36 Q CA 0.125 55.919 55.803 -0.015 0.000 0.885 36 Q CB -0.004 28.724 28.738 -0.017 0.000 0.991 36 Q HN 0.152 nan 8.270 nan 0.000 0.498 37 L N 1.102 122.326 121.223 0.001 0.000 1.976 37 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 37 L C 2.138 179.022 176.870 0.023 0.000 1.071 37 L CA 1.489 56.337 54.840 0.013 0.000 0.746 37 L CB -0.663 41.403 42.059 0.012 0.000 0.890 37 L HN 0.132 nan 8.230 nan 0.000 0.432 38 L N -0.671 120.563 121.223 0.018 0.000 2.081 38 L HA -0.287 4.050 4.340 -0.004 0.000 0.212 38 L C 2.636 179.538 176.870 0.054 0.000 1.080 38 L CA 1.790 56.649 54.840 0.030 0.000 0.754 38 L CB -0.298 41.766 42.059 0.009 0.000 0.893 38 L HN 0.479 nan 8.230 nan 0.000 0.433 39 Q N -1.186 118.629 119.800 0.024 0.000 2.311 39 Q HA -0.158 4.180 4.340 -0.004 0.000 0.203 39 Q C 1.802 177.853 176.000 0.085 0.000 0.954 39 Q CA 1.112 56.930 55.803 0.026 0.000 0.885 39 Q CB 0.007 28.731 28.738 -0.023 0.000 0.963 39 Q HN 0.375 nan 8.270 nan 0.000 0.471 40 L N -0.487 120.773 121.223 0.062 0.000 2.102 40 L HA 0.083 4.420 4.340 -0.004 0.000 0.202 40 L C 1.799 178.707 176.870 0.063 0.000 1.076 40 L CA 1.375 56.249 54.840 0.058 0.000 0.761 40 L CB -0.486 41.594 42.059 0.036 0.000 0.921 40 L HN 0.291 nan 8.230 nan 0.000 0.444 41 I N -1.184 119.421 120.570 0.058 0.000 2.127 41 I HA -0.367 3.800 4.170 -0.004 0.000 0.241 41 I C 2.423 178.549 176.117 0.016 0.000 1.075 41 I CA 1.905 63.223 61.300 0.030 0.000 1.334 41 I CB -0.532 37.482 38.000 0.024 0.000 1.040 41 I HN 0.251 nan 8.210 nan 0.000 0.405 42 F N 1.826 121.732 119.950 -0.073 0.000 2.126 42 F HA -0.262 4.262 4.527 -0.005 0.000 0.299 42 F C 2.552 178.319 175.800 -0.056 0.000 1.096 42 F CA 1.745 59.697 58.000 -0.079 0.000 1.255 42 F CB -0.185 38.781 39.000 -0.058 0.000 0.997 42 F HN -0.141 nan 8.300 nan 0.000 0.479 43 K N -0.339 120.207 120.400 0.244 0.000 2.103 43 K HA -0.223 4.095 4.320 -0.004 0.000 0.207 43 K C 2.472 179.077 176.600 0.008 0.000 1.048 43 K CA 1.566 57.943 56.287 0.150 0.000 0.930 43 K CB -0.407 32.160 32.500 0.112 0.000 0.716 43 K HN 0.367 nan 8.250 nan 0.000 0.444 44 S N 0.491 116.178 115.700 -0.021 0.000 2.395 44 S HA -0.032 4.435 4.470 -0.004 0.000 0.225 44 S C 1.873 176.428 174.600 -0.076 0.000 1.027 44 S CA 0.569 58.752 58.200 -0.029 0.000 0.965 44 S CB -0.107 63.095 63.200 0.002 0.000 0.812 44 S HN 0.258 nan 8.310 nan 0.000 0.482 45 I N 1.342 121.803 120.570 -0.183 0.000 2.500 45 I HA 0.013 4.181 4.170 -0.004 0.000 0.252 45 I C 0.891 176.858 176.117 -0.250 0.000 1.142 45 I CA 0.681 61.839 61.300 -0.236 0.000 1.451 45 I CB -0.290 37.448 38.000 -0.437 0.000 1.093 45 I HN 0.232 nan 8.210 nan 0.000 0.430 46 D N 1.728 121.921 120.400 -0.345 0.000 2.671 46 D HA 0.162 4.800 4.640 -0.004 0.000 0.228 46 D C 1.384 177.625 176.300 -0.099 0.000 1.102 46 D CA 0.240 54.080 54.000 -0.266 0.000 1.044 46 D CB 0.513 41.139 40.800 -0.290 0.000 1.113 46 D HN 0.237 nan 8.370 nan 0.000 0.480 47 A N 2.677 125.455 122.820 -0.071 0.000 1.873 47 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 47 A C 1.810 179.387 177.584 -0.012 0.000 1.193 47 A CA 1.904 53.924 52.037 -0.028 0.000 0.629 47 A CB -0.444 18.547 19.000 -0.015 0.000 0.826 47 A HN 0.577 nan 8.150 nan 0.000 0.447 48 D N -0.538 119.857 120.400 -0.009 0.000 2.371 48 D HA 0.164 4.802 4.640 -0.004 0.000 0.234 48 D C 1.122 177.429 176.300 0.011 0.000 1.049 48 D CA 0.832 54.834 54.000 0.003 0.000 0.907 48 D CB -1.283 39.521 40.800 0.006 0.000 0.891 48 D HN 0.817 nan 8.370 nan 0.000 0.531 49 G N 2.153 110.960 108.800 0.011 0.000 2.416 49 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.301 49 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.301 49 G C 0.715 175.644 174.900 0.049 0.000 0.985 49 G CA 0.749 45.870 45.100 0.035 0.000 0.934 49 G HN 0.623 nan 8.290 nan 0.000 0.513 50 N N -0.413 118.315 118.700 0.047 0.000 2.270 50 N HA 0.338 5.075 4.740 -0.004 0.000 0.198 50 N C 1.616 177.172 175.510 0.077 0.000 1.117 50 N CA 0.700 53.780 53.050 0.050 0.000 0.845 50 N CB -0.018 38.489 38.487 0.034 0.000 0.980 50 N HN 1.432 nan 8.380 nan 0.000 0.486 51 G N -0.842 108.038 108.800 0.134 0.000 2.213 51 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.236 51 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.236 51 G C -0.358 174.706 174.900 0.274 0.000 0.991 51 G CA 0.115 45.329 45.100 0.191 0.000 0.629 51 G HN 0.451 nan 8.290 nan 0.000 0.517 52 E N -0.555 119.766 120.200 0.201 0.000 2.369 52 E HA 0.641 4.989 4.350 -0.004 0.000 0.270 52 E C -0.701 175.937 176.600 0.062 0.000 0.909 52 E CA -0.928 55.585 56.400 0.188 0.000 0.775 52 E CB 2.260 32.017 29.700 0.095 0.000 1.270 52 E HN 0.222 nan 8.360 nan 0.000 0.445 53 I N 2.409 122.983 120.570 0.007 0.000 2.330 53 I HA 0.096 4.264 4.170 -0.004 0.000 0.289 53 I C -0.061 176.050 176.117 -0.009 0.000 1.001 53 I CA -0.489 60.761 61.300 -0.083 0.000 1.193 53 I CB 0.873 38.766 38.000 -0.179 0.000 1.345 53 I HN 0.492 nan 8.210 nan 0.000 0.461 54 D N 4.082 124.489 120.400 0.011 0.000 2.466 54 D HA 0.161 4.799 4.640 -0.004 0.000 0.262 54 D C 0.609 176.953 176.300 0.074 0.000 1.177 54 D CA -0.583 53.434 54.000 0.029 0.000 1.035 54 D CB 0.690 41.505 40.800 0.025 0.000 1.105 54 D HN 0.434 nan 8.370 nan 0.000 0.551 55 Q N -0.770 119.073 119.800 0.070 0.000 2.170 55 Q HA -0.136 4.202 4.340 -0.004 0.000 0.203 55 Q C 1.337 177.430 176.000 0.155 0.000 0.976 55 Q CA 0.838 56.715 55.803 0.124 0.000 0.858 55 Q CB -0.250 28.537 28.738 0.082 0.000 0.907 55 Q HN 0.446 nan 8.270 nan 0.000 0.433 56 N N 1.085 119.843 118.700 0.097 0.000 2.106 56 N HA -0.132 4.605 4.740 -0.004 0.000 0.188 56 N C 1.490 177.049 175.510 0.082 0.000 1.029 56 N CA 1.160 54.257 53.050 0.078 0.000 0.848 56 N CB 0.038 38.554 38.487 0.048 0.000 1.007 56 N HN 0.346 nan 8.380 nan 0.000 0.423 57 E N -0.381 119.866 120.200 0.078 0.000 2.072 57 E HA -0.142 4.206 4.350 -0.004 0.000 0.191 57 E C 1.636 178.308 176.600 0.121 0.000 0.985 57 E CA 0.607 57.046 56.400 0.064 0.000 0.801 57 E CB -0.200 29.507 29.700 0.011 0.000 0.750 57 E HN 0.265 nan 8.360 nan 0.000 0.452 58 F N 1.632 121.603 119.950 0.034 0.000 2.134 58 F HA -0.174 4.349 4.527 -0.006 0.000 0.299 58 F C 2.195 178.114 175.800 0.198 0.000 1.097 58 F CA 1.404 59.463 58.000 0.098 0.000 1.264 58 F CB -0.352 38.677 39.000 0.049 0.000 1.001 58 F HN -0.046 nan 8.300 nan 0.000 0.479 59 A N 0.041 122.945 122.820 0.140 0.000 1.877 59 A HA -0.248 4.070 4.320 -0.004 0.000 0.216 59 A C 2.255 179.828 177.584 -0.018 0.000 1.186 59 A CA 1.909 53.986 52.037 0.066 0.000 0.620 59 A CB -0.894 18.175 19.000 0.115 0.000 0.822 59 A HN 0.432 nan 8.150 nan 0.000 0.443 60 K N -1.562 118.846 120.400 0.012 0.000 2.103 60 K HA -0.179 4.139 4.320 -0.004 0.000 0.207 60 K C 1.655 178.241 176.600 -0.024 0.000 1.048 60 K CA 1.866 58.150 56.287 -0.005 0.000 0.930 60 K CB -0.324 32.188 32.500 0.021 0.000 0.716 60 K HN 0.496 nan 8.250 nan 0.000 0.444 61 F N -0.407 119.443 119.950 -0.166 0.000 2.094 61 F HA -0.133 4.391 4.527 -0.005 0.000 0.291 61 F C 2.057 177.733 175.800 -0.206 0.000 1.109 61 F CA 1.063 58.953 58.000 -0.185 0.000 1.221 61 F CB -0.697 38.182 39.000 -0.201 0.000 1.014 61 F HN 0.039 nan 8.300 nan 0.000 0.473 62 Y N 1.477 121.413 120.300 -0.606 0.000 2.193 62 Y HA -0.062 4.486 4.550 -0.004 0.000 0.285 62 Y C 2.296 177.931 175.900 -0.442 0.000 1.166 62 Y CA 1.331 59.042 58.100 -0.648 0.000 1.181 62 Y CB -1.161 36.898 38.460 -0.668 0.000 0.976 62 Y HN 0.132 nan 8.280 nan 0.000 0.520 63 G N -1.431 107.141 108.800 -0.379 0.000 2.990 63 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.206 63 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.206 63 G C 0.432 175.140 174.900 -0.320 0.000 1.169 63 G CA 0.597 45.489 45.100 -0.346 0.000 0.819 63 G HN 0.315 nan 8.290 nan 0.000 0.517 64 S N -0.398 115.064 115.700 -0.396 0.000 2.384 64 S HA 0.632 5.100 4.470 -0.004 0.000 0.227 64 S C -0.001 174.375 174.600 -0.373 0.000 1.257 64 S CA 0.316 58.319 58.200 -0.328 0.000 1.249 64 S CB -0.117 62.916 63.200 -0.278 0.000 1.018 64 S HN 0.850 nan 8.310 nan 0.000 0.478 65 I N 0.000 120.349 120.570 -0.368 0.000 2.984 65 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 65 I CA 0.000 61.126 61.300 -0.290 0.000 1.566 65 I CB 0.000 37.819 38.000 -0.301 0.000 1.214 65 I HN 0.000 nan 8.210 nan 0.000 0.494