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_G 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 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 E N -1.501 118.705 120.200 0.010 0.000 3.181 3 E HA -0.264 4.087 4.350 0.002 0.000 0.293 3 E C 1.074 177.727 176.600 0.088 0.000 0.936 3 E CA 1.408 57.830 56.400 0.036 0.000 0.975 3 E CB -2.193 27.502 29.700 -0.009 0.000 1.496 3 E HN 1.587 nan 8.360 nan 0.000 0.429 4 A N 0.481 123.337 122.820 0.059 0.000 1.855 4 A HA -0.072 4.249 4.320 0.002 0.000 0.215 4 A C 2.187 179.799 177.584 0.046 0.000 1.191 4 A CA 1.557 53.625 52.037 0.051 0.000 0.613 4 A CB -0.303 18.719 19.000 0.037 0.000 0.829 4 A HN 0.189 nan 8.150 nan 0.000 0.442 5 L N -1.362 119.885 121.223 0.040 0.000 2.012 5 L HA -0.132 4.209 4.340 0.002 0.000 0.210 5 L C 2.208 179.033 176.870 -0.075 0.000 1.073 5 L CA 2.253 57.086 54.840 -0.012 0.000 0.748 5 L CB -0.899 41.157 42.059 -0.004 0.000 0.891 5 L HN 0.448 nan 8.230 nan 0.000 0.431 6 F N 0.356 120.236 119.950 -0.117 0.000 2.161 6 F HA -0.238 4.290 4.527 0.002 0.000 0.300 6 F C 2.299 178.032 175.800 -0.112 0.000 1.089 6 F CA 1.827 59.750 58.000 -0.128 0.000 1.282 6 F CB -0.194 38.756 39.000 -0.084 0.000 1.010 6 F HN 0.056 nan 8.300 nan 0.000 0.485 7 K N -0.142 120.326 120.400 0.113 0.000 2.211 7 K HA -0.198 4.123 4.320 0.002 0.000 0.203 7 K C 2.061 178.613 176.600 -0.080 0.000 1.050 7 K CA 1.412 57.720 56.287 0.035 0.000 0.945 7 K CB -0.261 32.287 32.500 0.080 0.000 0.732 7 K HN 0.441 nan 8.250 nan 0.000 0.451 8 E N 1.105 121.246 120.200 -0.098 0.000 2.158 8 E HA -0.101 4.250 4.350 0.002 0.000 0.191 8 E C 1.812 178.319 176.600 -0.154 0.000 0.982 8 E CA 0.594 56.949 56.400 -0.075 0.000 0.823 8 E CB 0.152 29.850 29.700 -0.003 0.000 0.766 8 E HN 0.247 nan 8.360 nan 0.000 0.468 9 I N 1.045 121.386 120.570 -0.382 0.000 2.500 9 I HA -0.126 4.045 4.170 0.002 0.000 0.252 9 I C 1.130 177.036 176.117 -0.352 0.000 1.142 9 I CA 0.399 61.415 61.300 -0.474 0.000 1.451 9 I CB -0.002 37.527 38.000 -0.785 0.000 1.093 9 I HN -0.012 nan 8.210 nan 0.000 0.430 10 D N 1.302 121.452 120.400 -0.416 0.000 2.600 10 D HA 0.039 4.680 4.640 0.002 0.000 0.226 10 D C 1.244 177.452 176.300 -0.154 0.000 1.119 10 D CA 0.130 53.933 54.000 -0.328 0.000 1.051 10 D CB 0.439 41.003 40.800 -0.393 0.000 1.106 10 D HN -0.078 nan 8.370 nan 0.000 0.491 11 V N 2.610 122.455 119.914 -0.114 0.000 2.490 11 V HA -0.250 3.872 4.120 0.002 0.000 0.250 11 V C 2.101 178.174 176.094 -0.036 0.000 1.061 11 V CA 1.884 64.149 62.300 -0.057 0.000 1.064 11 V CB -0.647 31.154 31.823 -0.038 0.000 0.670 11 V HN 0.597 nan 8.190 nan 0.000 0.461 12 N N 0.649 119.327 118.700 -0.037 0.000 2.336 12 N HA 0.121 4.862 4.740 0.002 0.000 0.189 12 N C 1.333 176.838 175.510 -0.009 0.000 1.113 12 N CA 0.753 53.793 53.050 -0.018 0.000 0.858 12 N CB -0.017 38.462 38.487 -0.013 0.000 0.970 12 N HN 0.404 nan 8.380 nan 0.000 0.471 13 G N 1.461 110.253 108.800 -0.013 0.000 2.283 13 G HA2 -0.323 3.639 3.960 0.002 0.000 0.280 13 G HA3 -0.323 3.639 3.960 0.002 0.000 0.280 13 G C 0.287 175.205 174.900 0.029 0.000 1.029 13 G CA 0.675 45.782 45.100 0.011 0.000 0.840 13 G HN 0.712 nan 8.290 nan 0.000 0.505 14 D N -0.825 119.591 120.400 0.027 0.000 2.339 14 D HA 0.337 4.978 4.640 0.002 0.000 0.217 14 D C 1.712 178.056 176.300 0.073 0.000 1.050 14 D CA 0.435 54.459 54.000 0.039 0.000 0.856 14 D CB -0.532 40.283 40.800 0.026 0.000 0.922 14 D HN 1.506 nan 8.370 nan 0.000 0.518 15 G N -0.535 108.342 108.800 0.128 0.000 2.136 15 G HA2 0.011 3.972 3.960 0.002 0.000 0.242 15 G HA3 0.011 3.972 3.960 0.002 0.000 0.242 15 G C 0.225 175.307 174.900 0.303 0.000 0.989 15 G CA 0.122 45.360 45.100 0.230 0.000 0.682 15 G HN 1.003 nan 8.290 nan 0.000 0.522 16 A N -0.832 122.114 122.820 0.209 0.000 2.459 16 A HA 0.758 5.080 4.320 0.002 0.000 0.296 16 A C -0.431 177.161 177.584 0.014 0.000 1.039 16 A CA -0.237 51.904 52.037 0.174 0.000 0.698 16 A CB 2.068 21.125 19.000 0.095 0.000 1.261 16 A HN 1.189 nan 8.150 nan 0.000 0.405 17 V N 3.333 123.224 119.914 -0.038 0.000 2.385 17 V HA 0.428 4.550 4.120 0.002 0.000 0.269 17 V C 0.930 176.990 176.094 -0.056 0.000 1.043 17 V CA 0.301 62.494 62.300 -0.179 0.000 0.906 17 V CB 0.894 32.531 31.823 -0.311 0.000 0.995 17 V HN 1.083 nan 8.190 nan 0.000 0.467 18 S N 4.575 120.244 115.700 -0.051 0.000 2.669 18 S HA 0.275 4.746 4.470 0.002 0.000 0.270 18 S C 0.869 175.485 174.600 0.026 0.000 1.225 18 S CA -0.288 57.920 58.200 0.014 0.000 0.991 18 S CB 0.692 63.905 63.200 0.021 0.000 0.987 18 S HN 0.650 nan 8.310 nan 0.000 0.552 19 Y N 0.785 121.077 120.300 -0.013 0.000 2.224 19 Y HA -0.144 4.407 4.550 0.002 0.000 0.289 19 Y C 2.514 178.413 175.900 -0.002 0.000 1.146 19 Y CA 2.295 60.392 58.100 -0.005 0.000 1.182 19 Y CB -0.369 38.092 38.460 0.001 0.000 0.983 19 Y HN 0.979 nan 8.280 nan 0.000 0.524 20 E N 0.205 120.413 120.200 0.014 0.000 2.085 20 E HA -0.268 4.084 4.350 0.002 0.000 0.194 20 E C 1.818 178.333 176.600 -0.143 0.000 0.994 20 E CA 1.891 58.254 56.400 -0.061 0.000 0.801 20 E CB -0.212 29.507 29.700 0.032 0.000 0.743 20 E HN 0.724 nan 8.360 nan 0.000 0.453 21 E N 0.033 120.165 120.200 -0.113 0.000 2.152 21 E HA -0.120 4.231 4.350 0.002 0.000 0.192 21 E C 2.256 178.789 176.600 -0.111 0.000 0.983 21 E CA 1.046 57.385 56.400 -0.103 0.000 0.818 21 E CB 0.171 29.797 29.700 -0.125 0.000 0.758 21 E HN 0.157 nan 8.360 nan 0.000 0.467 22 V N 1.881 121.689 119.914 -0.177 0.000 2.261 22 V HA -0.301 3.820 4.120 0.002 0.000 0.246 22 V C 2.411 178.414 176.094 -0.152 0.000 1.047 22 V CA 1.984 64.192 62.300 -0.153 0.000 1.015 22 V CB -0.474 31.228 31.823 -0.203 0.000 0.642 22 V HN 0.198 nan 8.190 nan 0.000 0.446 23 K N 0.226 120.411 120.400 -0.358 0.000 2.044 23 K HA -0.232 4.089 4.320 0.002 0.000 0.210 23 K C 2.164 178.695 176.600 -0.115 0.000 1.049 23 K CA 1.815 57.927 56.287 -0.291 0.000 0.927 23 K CB -0.371 31.902 32.500 -0.379 0.000 0.713 23 K HN 0.440 nan 8.250 nan 0.000 0.443 24 A N 0.358 123.132 122.820 -0.077 0.000 1.930 24 A HA -0.136 4.186 4.320 0.002 0.000 0.217 24 A C 1.967 179.561 177.584 0.018 0.000 1.175 24 A CA 1.159 53.181 52.037 -0.025 0.000 0.627 24 A CB -0.729 18.263 19.000 -0.013 0.000 0.815 24 A HN 0.513 nan 8.150 nan 0.000 0.443 25 F N 0.633 120.518 119.950 -0.107 0.000 2.171 25 F HA -0.118 4.411 4.527 0.003 0.000 0.300 25 F C 2.110 177.866 175.800 -0.073 0.000 1.090 25 F CA 1.682 59.629 58.000 -0.088 0.000 1.293 25 F CB -0.111 38.829 39.000 -0.100 0.000 1.013 25 F HN 0.026 nan 8.300 nan 0.000 0.486 26 V N -0.643 119.230 119.914 -0.068 0.000 2.548 26 V HA -0.226 3.896 4.120 0.002 0.000 0.249 26 V C 2.317 178.314 176.094 -0.163 0.000 1.055 26 V CA 1.892 64.108 62.300 -0.141 0.000 1.065 26 V CB -0.762 31.034 31.823 -0.045 0.000 0.681 26 V HN 0.336 nan 8.190 nan 0.000 0.462 27 S N 0.099 115.726 115.700 -0.121 0.000 2.387 27 S HA -0.213 4.258 4.470 0.002 0.000 0.226 27 S C 1.970 176.488 174.600 -0.137 0.000 1.026 27 S CA 1.596 59.734 58.200 -0.103 0.000 0.972 27 S CB -0.284 62.875 63.200 -0.067 0.000 0.814 27 S HN 0.678 nan 8.310 nan 0.000 0.477 28 K N 1.665 121.958 120.400 -0.178 0.000 2.097 28 K HA -0.080 4.241 4.320 0.002 0.000 0.206 28 K C 1.901 178.345 176.600 -0.261 0.000 1.049 28 K CA 1.226 57.395 56.287 -0.196 0.000 0.933 28 K CB -0.055 32.334 32.500 -0.185 0.000 0.717 28 K HN 0.188 nan 8.250 nan 0.000 0.442 29 K N 0.166 120.335 120.400 -0.385 0.000 2.062 29 K HA -0.032 4.289 4.320 0.002 0.000 0.205 29 K C 2.301 178.787 176.600 -0.190 0.000 1.051 29 K CA 1.164 57.245 56.287 -0.344 0.000 0.941 29 K CB -0.006 32.222 32.500 -0.453 0.000 0.719 29 K HN 0.127 nan 8.250 nan 0.000 0.440 30 R N 0.457 120.865 120.500 -0.153 0.000 2.083 30 R HA -0.133 4.208 4.340 0.002 0.000 0.237 30 R C 2.371 178.623 176.300 -0.081 0.000 1.137 30 R CA 1.493 57.535 56.100 -0.095 0.000 0.951 30 R CB -0.434 29.821 30.300 -0.074 0.000 0.851 30 R HN 0.182 nan 8.270 nan 0.000 0.434 31 A N 1.138 123.905 122.820 -0.088 0.000 1.930 31 A HA -0.113 4.209 4.320 0.002 0.000 0.217 31 A C 2.159 179.702 177.584 -0.069 0.000 1.175 31 A CA 1.085 53.080 52.037 -0.070 0.000 0.627 31 A CB -0.411 18.548 19.000 -0.069 0.000 0.815 31 A HN 0.180 nan 8.150 nan 0.000 0.443 32 I N -0.710 119.809 120.570 -0.085 0.000 2.179 32 I HA -0.250 3.921 4.170 0.002 0.000 0.242 32 I C 2.530 178.612 176.117 -0.058 0.000 1.088 32 I CA 1.856 63.112 61.300 -0.073 0.000 1.357 32 I CB -0.208 37.740 38.000 -0.087 0.000 1.051 32 I HN 0.303 nan 8.210 nan 0.000 0.409 33 K N 1.620 121.983 120.400 -0.061 0.000 2.032 33 K HA -0.261 4.061 4.320 0.002 0.000 0.209 33 K C 1.891 178.472 176.600 -0.031 0.000 1.048 33 K CA 1.891 58.153 56.287 -0.043 0.000 0.927 33 K CB -0.479 31.995 32.500 -0.044 0.000 0.712 33 K HN 0.282 nan 8.250 nan 0.000 0.441 34 N N 0.011 118.690 118.700 -0.034 0.000 2.069 34 N HA -0.201 4.540 4.740 0.002 0.000 0.191 34 N C 1.377 176.871 175.510 -0.025 0.000 1.031 34 N CA 1.329 54.364 53.050 -0.025 0.000 0.852 34 N CB -0.017 38.453 38.487 -0.028 0.000 1.018 34 N HN 0.270 nan 8.380 nan 0.000 0.423 35 E N 0.382 120.560 120.200 -0.036 0.000 2.118 35 E HA -0.164 4.188 4.350 0.002 0.000 0.195 35 E C 1.971 178.553 176.600 -0.031 0.000 0.992 35 E CA 0.990 57.366 56.400 -0.040 0.000 0.804 35 E CB -0.074 29.597 29.700 -0.048 0.000 0.741 35 E HN 0.529 nan 8.360 nan 0.000 0.458 36 Q N 0.085 119.871 119.800 -0.024 0.000 2.137 36 Q HA -0.039 4.303 4.340 0.002 0.000 0.198 36 Q C 2.367 178.368 176.000 0.001 0.000 0.960 36 Q CA 0.378 56.173 55.803 -0.013 0.000 0.847 36 Q CB -0.602 28.128 28.738 -0.013 0.000 0.915 36 Q HN 0.229 nan 8.270 nan 0.000 0.448 37 L N 0.470 121.694 121.223 0.001 0.000 1.994 37 L HA -0.111 4.230 4.340 0.002 0.000 0.208 37 L C 2.214 179.098 176.870 0.024 0.000 1.071 37 L CA 1.392 56.240 54.840 0.014 0.000 0.745 37 L CB -0.737 41.329 42.059 0.012 0.000 0.892 37 L HN 0.166 nan 8.230 nan 0.000 0.431 38 L N -0.724 120.509 121.223 0.016 0.000 2.079 38 L HA -0.266 4.075 4.340 0.002 0.000 0.210 38 L C 2.584 179.483 176.870 0.049 0.000 1.081 38 L CA 1.662 56.518 54.840 0.026 0.000 0.752 38 L CB -0.231 41.828 42.059 0.001 0.000 0.896 38 L HN 0.480 nan 8.230 nan 0.000 0.433 39 Q N -1.129 118.685 119.800 0.022 0.000 2.369 39 Q HA -0.161 4.180 4.340 0.002 0.000 0.206 39 Q C 1.743 177.797 176.000 0.089 0.000 0.963 39 Q CA 1.020 56.842 55.803 0.031 0.000 0.894 39 Q CB 0.096 28.825 28.738 -0.015 0.000 0.965 39 Q HN 0.413 nan 8.270 nan 0.000 0.475 40 L N -0.817 120.446 121.223 0.067 0.000 2.202 40 L HA 0.173 4.515 4.340 0.002 0.000 0.205 40 L C 1.642 178.554 176.870 0.069 0.000 1.083 40 L CA 1.132 56.009 54.840 0.063 0.000 0.790 40 L CB -0.142 41.942 42.059 0.041 0.000 0.942 40 L HN 0.266 nan 8.230 nan 0.000 0.452 41 I N -1.254 119.359 120.570 0.070 0.000 2.163 41 I HA -0.314 3.858 4.170 0.002 0.000 0.240 41 I C 2.340 178.481 176.117 0.040 0.000 1.081 41 I CA 1.716 63.047 61.300 0.052 0.000 1.353 41 I CB -0.401 37.627 38.000 0.046 0.000 1.054 41 I HN 0.267 nan 8.210 nan 0.000 0.407 42 F N 1.951 121.863 119.950 -0.064 0.000 2.134 42 F HA -0.265 4.264 4.527 0.002 0.000 0.299 42 F C 2.581 178.352 175.800 -0.048 0.000 1.097 42 F CA 1.799 59.753 58.000 -0.075 0.000 1.264 42 F CB -0.198 38.765 39.000 -0.060 0.000 1.001 42 F HN -0.156 nan 8.300 nan 0.000 0.479 43 K N -0.187 120.365 120.400 0.254 0.000 2.103 43 K HA -0.229 4.092 4.320 0.002 0.000 0.207 43 K C 2.445 179.038 176.600 -0.013 0.000 1.048 43 K CA 1.566 57.938 56.287 0.143 0.000 0.930 43 K CB -0.478 32.102 32.500 0.134 0.000 0.716 43 K HN 0.370 nan 8.250 nan 0.000 0.444 44 S N 0.436 116.128 115.700 -0.015 0.000 2.387 44 S HA -0.061 4.410 4.470 0.002 0.000 0.226 44 S C 1.893 176.458 174.600 -0.058 0.000 1.026 44 S CA 0.885 59.075 58.200 -0.017 0.000 0.972 44 S CB -0.181 63.031 63.200 0.020 0.000 0.814 44 S HN 0.349 nan 8.310 nan 0.000 0.477 45 I N 1.358 121.839 120.570 -0.149 0.000 2.439 45 I HA -0.036 4.135 4.170 0.002 0.000 0.251 45 I C 1.023 177.000 176.117 -0.234 0.000 1.139 45 I CA 0.752 61.938 61.300 -0.189 0.000 1.438 45 I CB -0.308 37.481 38.000 -0.352 0.000 1.085 45 I HN 0.225 nan 8.210 nan 0.000 0.427 46 D N 1.881 122.061 120.400 -0.367 0.000 2.745 46 D HA 0.081 4.722 4.640 0.002 0.000 0.229 46 D C 1.436 177.661 176.300 -0.125 0.000 1.088 46 D CA 0.178 53.991 54.000 -0.312 0.000 1.054 46 D CB 0.442 41.011 40.800 -0.385 0.000 1.132 46 D HN 0.263 nan 8.370 nan 0.000 0.464 47 A N 2.144 124.914 122.820 -0.083 0.000 2.125 47 A HA -0.167 4.155 4.320 0.002 0.000 0.219 47 A C 1.563 179.135 177.584 -0.020 0.000 1.156 47 A CA 1.343 53.358 52.037 -0.036 0.000 0.671 47 A CB -0.055 18.934 19.000 -0.018 0.000 0.794 47 A HN 0.486 nan 8.150 nan 0.000 0.459 48 D N -2.454 117.933 120.400 -0.022 0.000 2.395 48 D HA 0.270 4.911 4.640 0.002 0.000 0.213 48 D C 0.999 177.299 176.300 0.001 0.000 1.110 48 D CA 0.419 54.416 54.000 -0.006 0.000 0.835 48 D CB -0.870 39.929 40.800 -0.002 0.000 0.965 48 D HN 0.504 nan 8.370 nan 0.000 0.505 49 G N 2.072 110.870 108.800 -0.003 0.000 2.395 49 G HA2 -0.376 3.586 3.960 0.002 0.000 0.300 49 G HA3 -0.376 3.586 3.960 0.002 0.000 0.300 49 G C 0.623 175.546 174.900 0.039 0.000 0.998 49 G CA 0.686 45.800 45.100 0.024 0.000 1.046 49 G HN 0.614 nan 8.290 nan 0.000 0.513 50 N N -0.516 118.206 118.700 0.037 0.000 2.270 50 N HA 0.371 5.112 4.740 0.002 0.000 0.198 50 N C 1.594 177.146 175.510 0.071 0.000 1.117 50 N CA 0.585 53.661 53.050 0.043 0.000 0.845 50 N CB 0.143 38.647 38.487 0.028 0.000 0.980 50 N HN 1.478 nan 8.380 nan 0.000 0.486 51 G N -0.169 108.705 108.800 0.124 0.000 2.194 51 G HA2 -0.252 3.710 3.960 0.002 0.000 0.236 51 G HA3 -0.252 3.710 3.960 0.002 0.000 0.236 51 G C -0.449 174.620 174.900 0.283 0.000 0.987 51 G CA 0.303 45.517 45.100 0.189 0.000 0.635 51 G HN 0.738 nan 8.290 nan 0.000 0.520 52 E N -0.452 119.870 120.200 0.203 0.000 2.367 52 E HA 0.766 5.117 4.350 0.002 0.000 0.273 52 E C -0.584 176.037 176.600 0.035 0.000 0.903 52 E CA -1.219 55.292 56.400 0.186 0.000 0.764 52 E CB 1.594 31.349 29.700 0.092 0.000 1.252 52 E HN 0.216 nan 8.360 nan 0.000 0.446 53 I N 2.678 123.240 120.570 -0.014 0.000 2.312 53 I HA 0.261 4.432 4.170 0.002 0.000 0.290 53 I C -0.546 175.565 176.117 -0.010 0.000 1.008 53 I CA -0.703 60.540 61.300 -0.096 0.000 1.226 53 I CB 0.672 38.565 38.000 -0.178 0.000 1.371 53 I HN 0.648 nan 8.210 nan 0.000 0.468 54 D N 4.178 124.584 120.400 0.010 0.000 2.466 54 D HA 0.130 4.771 4.640 0.002 0.000 0.262 54 D C 0.598 176.945 176.300 0.079 0.000 1.177 54 D CA -0.438 53.581 54.000 0.032 0.000 1.035 54 D CB 0.676 41.491 40.800 0.026 0.000 1.105 54 D HN 0.441 nan 8.370 nan 0.000 0.551 55 Q N -0.968 118.881 119.800 0.082 0.000 2.167 55 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 55 Q C 1.328 177.424 176.000 0.161 0.000 0.970 55 Q CA 0.830 56.718 55.803 0.141 0.000 0.855 55 Q CB -0.137 28.661 28.738 0.100 0.000 0.911 55 Q HN 0.435 nan 8.270 nan 0.000 0.438 56 N N 0.980 119.739 118.700 0.098 0.000 2.171 56 N HA -0.132 4.610 4.740 0.002 0.000 0.184 56 N C 1.451 177.005 175.510 0.073 0.000 1.021 56 N CA 1.113 54.208 53.050 0.074 0.000 0.854 56 N CB -0.061 38.453 38.487 0.045 0.000 0.994 56 N HN 0.326 nan 8.380 nan 0.000 0.426 57 E N 0.173 120.416 120.200 0.072 0.000 2.051 57 E HA -0.144 4.208 4.350 0.002 0.000 0.192 57 E C 1.622 178.296 176.600 0.123 0.000 0.991 57 E CA 0.726 57.163 56.400 0.062 0.000 0.799 57 E CB -0.230 29.477 29.700 0.012 0.000 0.748 57 E HN 0.241 nan 8.360 nan 0.000 0.449 58 F N 1.451 121.423 119.950 0.036 0.000 2.126 58 F HA -0.184 4.344 4.527 0.001 0.000 0.299 58 F C 2.106 178.027 175.800 0.201 0.000 1.096 58 F CA 1.384 59.442 58.000 0.096 0.000 1.255 58 F CB -0.405 38.624 39.000 0.047 0.000 0.997 58 F HN -0.036 nan 8.300 nan 0.000 0.479 59 A N 0.306 123.160 122.820 0.056 0.000 1.873 59 A HA -0.184 4.138 4.320 0.002 0.000 0.215 59 A C 2.335 179.882 177.584 -0.061 0.000 1.186 59 A CA 1.688 53.715 52.037 -0.017 0.000 0.616 59 A CB -0.751 18.288 19.000 0.066 0.000 0.823 59 A HN 0.400 nan 8.150 nan 0.000 0.442 60 K N -1.464 118.928 120.400 -0.013 0.000 2.020 60 K HA -0.210 4.111 4.320 0.002 0.000 0.212 60 K C 1.835 178.406 176.600 -0.047 0.000 1.050 60 K CA 1.958 58.232 56.287 -0.023 0.000 0.929 60 K CB -0.425 32.082 32.500 0.012 0.000 0.714 60 K HN 0.552 nan 8.250 nan 0.000 0.443 61 F N 0.406 120.266 119.950 -0.150 0.000 2.075 61 F HA -0.281 4.247 4.527 0.002 0.000 0.297 61 F C 2.343 178.046 175.800 -0.163 0.000 1.113 61 F CA 1.464 59.376 58.000 -0.146 0.000 1.218 61 F CB -0.590 38.333 39.000 -0.129 0.000 0.984 61 F HN 0.050 nan 8.300 nan 0.000 0.472 62 Y N 1.284 121.245 120.300 -0.565 0.000 2.200 62 Y HA 0.066 4.617 4.550 0.001 0.000 0.290 62 Y C 2.377 178.013 175.900 -0.441 0.000 1.137 62 Y CA 1.199 58.916 58.100 -0.637 0.000 1.163 62 Y CB -1.139 36.897 38.460 -0.708 0.000 0.988 62 Y HN 0.099 nan 8.280 nan 0.000 0.518 63 G N -1.317 107.257 108.800 -0.377 0.000 2.807 63 G HA2 -0.059 3.902 3.960 0.002 0.000 0.207 63 G HA3 -0.059 3.902 3.960 0.002 0.000 0.207 63 G C 0.551 175.260 174.900 -0.319 0.000 1.151 63 G CA 0.824 45.717 45.100 -0.344 0.000 0.800 63 G HN 0.345 nan 8.290 nan 0.000 0.523 64 S N -0.280 115.190 115.700 -0.382 0.000 2.835 64 S HA 0.434 4.905 4.470 0.002 0.000 0.248 64 S C -0.474 173.913 174.600 -0.356 0.000 1.070 64 S CA -0.550 57.464 58.200 -0.311 0.000 1.090 64 S CB 0.104 63.152 63.200 -0.254 0.000 0.978 64 S HN 0.508 nan 8.310 nan 0.000 0.510 65 I N 0.000 120.338 120.570 -0.386 0.000 2.984 65 I HA 0.000 4.171 4.170 0.002 0.000 0.288 65 I CA 0.000 61.114 61.300 -0.311 0.000 1.566 65 I CB 0.000 37.783 38.000 -0.361 0.000 1.214 65 I HN 0.000 nan 8.210 nan 0.000 0.494