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 3oge_1_N DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N -0.361 120.155 120.500 0.027 0.000 2.225 3 R HA 0.150 4.490 4.340 -0.000 0.000 0.194 3 R C 1.796 178.116 176.300 0.034 0.000 0.949 3 R CA 1.011 57.130 56.100 0.033 0.000 1.088 3 R CB 0.045 30.363 30.300 0.030 0.000 1.106 3 R HN 0.261 nan 8.270 nan 0.000 0.566 4 K N 1.287 121.703 120.400 0.026 0.000 1.978 4 K HA -0.011 4.309 4.320 -0.000 0.000 0.214 4 K C 1.817 178.431 176.600 0.024 0.000 1.049 4 K CA 2.123 58.424 56.287 0.023 0.000 0.939 4 K CB -0.548 31.962 32.500 0.017 0.000 0.721 4 K HN 0.203 nan 8.250 nan 0.000 0.441 5 A N 0.571 123.406 122.820 0.024 0.000 1.986 5 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 5 A C 2.199 179.803 177.584 0.033 0.000 1.171 5 A CA 1.849 53.901 52.037 0.025 0.000 0.640 5 A CB -0.783 18.232 19.000 0.024 0.000 0.811 5 A HN 0.351 nan 8.150 nan 0.000 0.451 6 L N -0.239 121.011 121.223 0.046 0.000 2.109 6 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 6 L C 2.578 179.487 176.870 0.065 0.000 1.086 6 L CA 1.291 56.175 54.840 0.072 0.000 0.760 6 L CB -0.677 41.437 42.059 0.091 0.000 0.910 6 L HN 0.663 nan 8.230 nan 0.000 0.437 7 I N -1.921 118.677 120.570 0.046 0.000 2.361 7 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 7 I C 1.867 177.984 176.117 0.001 0.000 1.133 7 I CA 1.567 62.884 61.300 0.029 0.000 1.413 7 I CB -0.337 37.680 38.000 0.027 0.000 1.073 7 I HN 0.255 nan 8.210 nan 0.000 0.424 8 E N 1.442 121.644 120.200 0.004 0.000 2.190 8 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 8 E C 2.054 178.643 176.600 -0.017 0.000 0.978 8 E CA 0.408 56.802 56.400 -0.009 0.000 0.839 8 E CB -0.047 29.651 29.700 -0.002 0.000 0.787 8 E HN 0.455 nan 8.360 nan 0.000 0.473 9 K N 0.992 121.392 120.400 -0.000 0.000 2.360 9 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 9 K C 1.809 178.387 176.600 -0.036 0.000 1.046 9 K CA 0.953 57.243 56.287 0.004 0.000 0.945 9 K CB 0.046 32.572 32.500 0.043 0.000 0.750 9 K HN 0.103 nan 8.250 nan 0.000 0.464 10 A N 1.274 124.039 122.820 -0.091 0.000 1.903 10 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 10 A C 1.755 179.199 177.584 -0.234 0.000 1.185 10 A CA 0.849 52.714 52.037 -0.287 0.000 0.628 10 A CB -0.139 18.648 19.000 -0.356 0.000 0.830 10 A HN 0.235 nan 8.150 nan 0.000 0.446 11 K N 0.160 120.480 120.400 -0.133 0.000 1.991 11 K HA -0.102 4.218 4.320 -0.000 0.000 0.212 11 K C 0.523 177.074 176.600 -0.081 0.000 1.049 11 K CA 0.899 57.129 56.287 -0.095 0.000 0.932 11 K CB -0.244 32.221 32.500 -0.058 0.000 0.717 11 K HN 0.267 nan 8.250 nan 0.000 0.441 12 R N 1.998 122.460 120.500 -0.063 0.000 2.561 12 R HA -0.042 4.298 4.340 -0.000 0.000 0.347 12 R C -0.330 175.938 176.300 -0.053 0.000 0.916 12 R CA 0.406 56.477 56.100 -0.048 0.000 1.063 12 R CB -0.086 30.195 30.300 -0.033 0.000 0.916 12 R HN 0.166 nan 8.270 nan 0.000 0.410 13 T N 4.501 119.025 114.554 -0.051 0.000 3.213 13 T HA 0.127 4.477 4.350 -0.000 0.000 0.240 13 T C -1.420 173.247 174.700 -0.055 0.000 1.033 13 T CA -0.845 61.227 62.100 -0.047 0.000 1.087 13 T CB 0.584 69.426 68.868 -0.043 0.000 1.119 13 T HN 0.521 nan 8.240 nan 0.000 0.571 14 P HA 0.236 nan 4.420 nan 0.000 0.249 14 P C 0.221 177.438 177.300 -0.137 0.000 1.229 14 P CA 0.162 63.212 63.100 -0.083 0.000 0.788 14 P CB 0.607 32.269 31.700 -0.064 0.000 1.072 15 K N 0.257 120.585 120.400 -0.120 0.000 2.340 15 K HA 0.348 4.668 4.320 -0.000 0.000 0.244 15 K C 0.099 176.630 176.600 -0.115 0.000 0.973 15 K CA -1.271 54.895 56.287 -0.202 0.000 0.828 15 K CB 0.856 33.332 32.500 -0.040 0.000 1.226 15 K HN -0.127 nan 8.250 nan 0.000 0.437 16 F N 1.625 121.584 119.950 0.016 0.000 2.422 16 F HA -0.259 4.268 4.527 -0.000 0.000 0.364 16 F C 1.928 177.740 175.800 0.020 0.000 0.954 16 F CA 0.605 58.615 58.000 0.017 0.000 1.192 16 F CB -0.029 38.982 39.000 0.019 0.000 0.895 16 F HN 0.521 nan 8.300 nan 0.000 0.589 17 K N 0.334 120.842 120.400 0.180 0.000 2.515 17 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 17 K C 1.074 177.744 176.600 0.118 0.000 1.038 17 K CA 1.227 57.580 56.287 0.109 0.000 0.967 17 K CB -0.360 32.184 32.500 0.073 0.000 0.780 17 K HN 0.515 nan 8.250 nan 0.000 0.483 18 V N 1.219 121.224 119.914 0.151 0.000 2.358 18 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 18 V C 1.960 178.132 176.094 0.130 0.000 1.047 18 V CA 1.475 63.840 62.300 0.109 0.000 1.035 18 V CB -0.642 31.220 31.823 0.066 0.000 0.658 18 V HN 0.347 nan 8.190 nan 0.000 0.452 19 R N 1.063 121.666 120.500 0.173 0.000 2.319 19 R HA 0.321 4.661 4.340 -0.000 0.000 0.204 19 R C 1.078 177.531 176.300 0.255 0.000 0.954 19 R CA 0.545 56.775 56.100 0.217 0.000 1.066 19 R CB -0.173 30.259 30.300 0.219 0.000 0.991 19 R HN 0.442 nan 8.270 nan 0.000 0.486 20 A N 1.774 124.684 122.820 0.151 0.000 3.091 20 A HA 0.162 4.482 4.320 -0.000 0.000 0.264 20 A C -0.115 177.492 177.584 0.038 0.000 1.673 20 A CA -0.700 51.360 52.037 0.039 0.000 1.362 20 A CB -0.723 18.287 19.000 0.017 0.000 1.137 20 A HN 0.318 nan 8.150 nan 0.000 0.617 21 Y N -0.012 120.304 120.300 0.026 0.000 2.262 21 Y HA 0.636 5.186 4.550 -0.000 0.000 0.368 21 Y C 0.952 176.865 175.900 0.022 0.000 1.352 21 Y CA -0.436 57.676 58.100 0.022 0.000 1.760 21 Y CB -0.616 37.856 38.460 0.019 0.000 1.627 21 Y HN 0.311 nan 8.280 nan 0.000 0.606 22 T N -1.129 113.526 114.554 0.169 0.000 2.888 22 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 22 T C -0.796 173.969 174.700 0.108 0.000 1.013 22 T CA -0.932 61.209 62.100 0.070 0.000 0.938 22 T CB 1.476 70.400 68.868 0.093 0.000 1.298 22 T HN 0.874 nan 8.240 nan 0.000 0.580 23 R N -0.821 119.725 120.500 0.077 0.000 3.170 23 R HA 0.323 4.663 4.340 -0.000 0.000 0.257 23 R C -0.861 175.483 176.300 0.073 0.000 1.139 23 R CA -0.402 55.753 56.100 0.091 0.000 1.158 23 R CB 0.262 30.591 30.300 0.048 0.000 1.269 23 R HN 1.123 nan 8.270 nan 0.000 0.459 24 C N 4.368 123.721 119.300 0.089 0.000 2.502 24 C HA 0.065 4.525 4.460 -0.000 0.000 0.404 24 C C 1.902 176.929 174.990 0.062 0.000 1.409 24 C CA 0.138 59.207 59.018 0.086 0.000 1.648 24 C CB -0.407 27.386 27.740 0.087 0.000 2.571 24 C HN 0.675 nan 8.230 nan 0.000 0.601 25 V N 6.929 126.878 119.914 0.059 0.000 2.283 25 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 25 V C 2.571 178.685 176.094 0.033 0.000 1.039 25 V CA 2.227 64.551 62.300 0.039 0.000 1.016 25 V CB -0.706 31.139 31.823 0.036 0.000 0.650 25 V HN 0.894 nan 8.190 nan 0.000 0.449 26 R N -0.120 120.402 120.500 0.037 0.000 2.057 26 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 26 R C 1.198 177.516 176.300 0.029 0.000 1.136 26 R CA 1.394 57.511 56.100 0.029 0.000 0.952 26 R CB -0.351 29.966 30.300 0.028 0.000 0.848 26 R HN 0.664 nan 8.270 nan 0.000 0.430 27 C N -1.346 117.975 119.300 0.036 0.000 2.454 27 C HA 0.699 5.159 4.460 -0.000 0.000 0.336 27 C C 1.144 176.161 174.990 0.044 0.000 1.189 27 C CA -1.196 57.843 59.018 0.036 0.000 1.877 27 C CB 1.161 28.923 27.740 0.036 0.000 2.348 27 C HN 0.457 nan 8.230 nan 0.000 0.508 28 G N 1.749 110.575 108.800 0.042 0.000 3.180 28 G HA2 0.257 4.217 3.960 -0.000 0.000 0.252 28 G HA3 0.257 4.217 3.960 -0.000 0.000 0.252 28 G C 0.290 175.227 174.900 0.061 0.000 0.871 28 G CA -0.205 44.925 45.100 0.051 0.000 1.979 28 G HN 0.910 nan 8.290 nan 0.000 0.624 29 R N 0.611 121.151 120.500 0.066 0.000 2.215 29 R HA 0.508 4.848 4.340 -0.000 0.000 0.336 29 R C 1.061 177.415 176.300 0.089 0.000 0.996 29 R CA -0.329 55.813 56.100 0.070 0.000 0.847 29 R CB 1.000 31.339 30.300 0.065 0.000 1.127 29 R HN 0.118 nan 8.270 nan 0.000 0.465 30 A N 4.938 127.814 122.820 0.093 0.000 2.132 30 A HA 0.139 4.459 4.320 -0.000 0.000 0.213 30 A C 0.591 178.223 177.584 0.080 0.000 1.154 30 A CA 0.367 52.478 52.037 0.123 0.000 0.753 30 A CB 0.159 19.237 19.000 0.130 0.000 0.826 30 A HN 0.627 nan 8.150 nan 0.000 0.469 31 R N -0.085 120.447 120.500 0.053 0.000 2.573 31 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 31 R C 0.587 176.911 176.300 0.038 0.000 1.009 31 R CA 0.414 56.532 56.100 0.031 0.000 1.059 31 R CB 0.859 31.169 30.300 0.017 0.000 1.112 31 R HN 0.595 nan 8.270 nan 0.000 0.517 32 S N -1.181 114.522 115.700 0.006 0.000 3.559 32 S HA -0.130 4.340 4.470 -0.000 0.000 0.369 32 S C -0.051 174.562 174.600 0.020 0.000 0.987 32 S CA 0.474 58.664 58.200 -0.017 0.000 1.187 32 S CB -2.360 60.872 63.200 0.054 0.000 0.914 32 S HN 0.396 nan 8.310 nan 0.000 0.480 33 V N -0.312 119.605 119.914 0.004 0.000 2.498 33 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 33 V C 0.283 176.389 176.094 0.019 0.000 1.048 33 V CA -0.983 61.374 62.300 0.094 0.000 0.967 33 V CB -0.189 31.693 31.823 0.099 0.000 0.988 33 V HN 0.392 nan 8.190 nan 0.000 0.473 34 Y N 3.637 124.020 120.300 0.138 0.000 2.341 34 Y HA 0.474 5.024 4.550 -0.000 0.000 0.340 34 Y C 1.568 177.579 175.900 0.184 0.000 0.997 34 Y CA -0.715 57.498 58.100 0.189 0.000 1.149 34 Y CB 1.407 40.044 38.460 0.295 0.000 1.171 34 Y HN 0.552 nan 8.280 nan 0.000 0.494 35 R N 1.782 122.430 120.500 0.247 0.000 2.127 35 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 35 R C 1.606 178.019 176.300 0.189 0.000 1.134 35 R CA 1.708 57.912 56.100 0.174 0.000 0.975 35 R CB -0.284 30.090 30.300 0.124 0.000 0.865 35 R HN 0.704 nan 8.270 nan 0.000 0.447 36 F N 0.520 120.536 119.950 0.110 0.000 2.039 36 F HA -0.140 4.387 4.527 -0.000 0.000 0.294 36 F C 1.725 177.455 175.800 -0.117 0.000 1.130 36 F CA 1.518 59.489 58.000 -0.048 0.000 1.189 36 F CB -0.201 38.720 39.000 -0.131 0.000 0.983 36 F HN -0.190 nan 8.300 nan 0.000 0.471 37 F N 0.483 120.544 119.950 0.185 0.000 2.367 37 F HA 0.193 4.720 4.527 -0.000 0.000 0.298 37 F C 2.088 177.886 175.800 -0.002 0.000 1.094 37 F CA 1.036 59.051 58.000 0.026 0.000 1.409 37 F CB -0.704 38.359 39.000 0.105 0.000 1.064 37 F HN 0.212 nan 8.300 nan 0.000 0.528 38 G N 0.872 109.807 108.800 0.224 0.000 2.143 38 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 38 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 38 G C 0.003 174.997 174.900 0.157 0.000 0.991 38 G CA 0.340 45.525 45.100 0.141 0.000 0.689 38 G HN 0.301 nan 8.290 nan 0.000 0.522 39 L N -0.914 120.441 121.223 0.219 0.000 2.260 39 L HA 0.809 5.149 4.340 -0.000 0.000 0.265 39 L C 1.477 178.475 176.870 0.214 0.000 1.015 39 L CA -0.973 53.962 54.840 0.158 0.000 0.826 39 L CB 1.329 43.441 42.059 0.088 0.000 1.373 39 L HN 0.458 nan 8.230 nan 0.000 0.450 40 C N -1.392 118.003 119.300 0.158 0.000 2.484 40 C HA 0.469 4.929 4.460 -0.000 0.000 0.409 40 C C 1.861 176.959 174.990 0.180 0.000 1.434 40 C CA -0.610 58.530 59.018 0.203 0.000 1.913 40 C CB 1.149 28.966 27.740 0.130 0.000 2.028 40 C HN 0.972 nan 8.230 nan 0.000 0.516 41 R N 0.681 121.312 120.500 0.219 0.000 2.096 41 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 41 R C 1.584 177.907 176.300 0.038 0.000 1.127 41 R CA 2.030 58.226 56.100 0.161 0.000 0.968 41 R CB -0.452 29.958 30.300 0.184 0.000 0.861 41 R HN 0.744 nan 8.270 nan 0.000 0.440 42 I N 1.387 121.984 120.570 0.046 0.000 2.072 42 I HA -0.282 3.888 4.170 -0.000 0.000 0.235 42 I C 2.664 178.781 176.117 0.000 0.000 1.058 42 I CA 1.012 62.327 61.300 0.025 0.000 1.320 42 I CB -1.777 36.243 38.000 0.033 0.000 1.047 42 I HN 0.278 nan 8.210 nan 0.000 0.397 43 C N 0.895 120.197 119.300 0.004 0.000 2.385 43 C HA -0.195 4.265 4.460 -0.000 0.000 0.275 43 C C 2.917 177.861 174.990 -0.077 0.000 1.207 43 C CA 0.967 59.977 59.018 -0.014 0.000 1.760 43 C CB -1.326 26.419 27.740 0.008 0.000 2.051 43 C HN 0.579 nan 8.230 nan 0.000 0.467 44 L N 1.714 122.854 121.223 -0.138 0.000 1.963 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 44 L C 2.585 179.284 176.870 -0.284 0.000 1.076 44 L CA 2.302 56.949 54.840 -0.321 0.000 0.772 44 L CB -1.243 40.528 42.059 -0.479 0.000 0.892 44 L HN 0.311 nan 8.230 nan 0.000 0.435 45 R N -0.741 119.640 120.500 -0.199 0.000 2.105 45 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 45 R C 2.206 178.462 176.300 -0.074 0.000 1.135 45 R CA 1.804 57.798 56.100 -0.177 0.000 0.967 45 R CB -0.153 30.110 30.300 -0.060 0.000 0.861 45 R HN 0.638 nan 8.270 nan 0.000 0.442 46 E N 0.177 120.374 120.200 -0.006 0.000 2.031 46 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 46 E C 2.064 178.679 176.600 0.025 0.000 0.994 46 E CA 1.379 57.811 56.400 0.053 0.000 0.800 46 E CB -0.096 29.620 29.700 0.027 0.000 0.752 46 E HN 0.347 nan 8.360 nan 0.000 0.447 47 L N 0.452 121.653 121.223 -0.037 0.000 2.141 47 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 47 L C 2.569 179.408 176.870 -0.052 0.000 1.094 47 L CA 0.768 55.588 54.840 -0.033 0.000 0.763 47 L CB -0.470 41.563 42.059 -0.042 0.000 0.908 47 L HN 0.150 nan 8.230 nan 0.000 0.437 48 A N -0.864 121.874 122.820 -0.137 0.000 1.930 48 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 48 A C 2.088 179.595 177.584 -0.128 0.000 1.175 48 A CA 1.231 53.164 52.037 -0.173 0.000 0.627 48 A CB -0.693 18.127 19.000 -0.300 0.000 0.815 48 A HN 0.384 nan 8.150 nan 0.000 0.443 49 H N 0.050 119.089 119.070 -0.052 0.000 2.421 49 H HA -0.042 4.514 4.556 -0.000 0.000 0.298 49 H C 1.886 177.201 175.328 -0.022 0.000 1.087 49 H CA 1.625 57.652 56.048 -0.034 0.000 1.330 49 H CB -0.027 29.715 29.762 -0.034 0.000 1.388 49 H HN 0.550 nan 8.280 nan 0.000 0.526 50 K N -0.825 119.631 120.400 0.093 0.000 2.062 50 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 50 K C 1.490 178.111 176.600 0.036 0.000 1.051 50 K CA 0.946 57.264 56.287 0.053 0.000 0.941 50 K CB 0.387 32.909 32.500 0.036 0.000 0.719 50 K HN 0.421 nan 8.250 nan 0.000 0.440 51 G N 0.636 109.451 108.800 0.025 0.000 2.231 51 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 51 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 51 G C 0.557 175.475 174.900 0.031 0.000 0.996 51 G CA 0.032 45.147 45.100 0.025 0.000 0.645 51 G HN 0.291 nan 8.290 nan 0.000 0.498 52 Q N -0.058 119.759 119.800 0.029 0.000 2.591 52 Q HA 0.183 4.523 4.340 -0.000 0.000 0.219 52 Q C 0.544 176.580 176.000 0.059 0.000 0.981 52 Q CA 0.484 56.309 55.803 0.037 0.000 0.945 52 Q CB -0.055 28.701 28.738 0.030 0.000 0.985 52 Q HN 0.537 nan 8.270 nan 0.000 0.542 53 L N 2.116 123.377 121.223 0.063 0.000 2.313 53 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 53 L C -2.313 174.637 176.870 0.132 0.000 1.028 53 L CA -2.158 52.759 54.840 0.129 0.000 0.871 53 L CB 0.865 42.975 42.059 0.085 0.000 1.242 53 L HN -0.210 nan 8.230 nan 0.000 0.434 54 P HA -0.028 nan 4.420 nan 0.000 0.261 54 P C 1.004 178.374 177.300 0.117 0.000 1.173 54 P CA 0.646 63.807 63.100 0.101 0.000 0.760 54 P CB 0.670 32.423 31.700 0.088 0.000 0.783 55 G N 2.003 110.852 108.800 0.081 0.000 2.244 55 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.274 55 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.274 55 G C 0.138 175.089 174.900 0.086 0.000 1.002 55 G CA 0.102 45.245 45.100 0.073 0.000 0.740 55 G HN 0.518 nan 8.290 nan 0.000 0.516 56 V N 1.125 121.101 119.914 0.102 0.000 2.334 56 V HA 0.536 4.656 4.120 -0.000 0.000 0.267 56 V C 0.706 176.815 176.094 0.025 0.000 1.040 56 V CA -0.350 62.005 62.300 0.091 0.000 0.866 56 V CB 1.051 32.950 31.823 0.127 0.000 1.019 56 V HN 0.515 nan 8.190 nan 0.000 0.468 57 R N 3.515 124.027 120.500 0.019 0.000 2.832 57 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 57 R C -0.223 176.072 176.300 -0.009 0.000 0.996 57 R CA -1.018 55.085 56.100 0.006 0.000 0.977 57 R CB 1.300 31.614 30.300 0.024 0.000 1.168 57 R HN 0.407 nan 8.270 nan 0.000 0.482 58 K N 1.743 122.132 120.400 -0.019 0.000 2.451 58 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 58 K C -0.775 175.827 176.600 0.003 0.000 1.020 58 K CA 0.237 56.507 56.287 -0.027 0.000 1.008 58 K CB 0.895 33.383 32.500 -0.020 0.000 0.917 58 K HN 0.698 nan 8.250 nan 0.000 0.478 59 A N 2.874 125.697 122.820 0.006 0.000 2.425 59 A HA 0.267 4.587 4.320 -0.000 0.000 0.249 59 A C -0.311 177.251 177.584 -0.036 0.000 1.084 59 A CA 0.072 52.143 52.037 0.056 0.000 0.781 59 A CB 0.306 19.372 19.000 0.109 0.000 1.019 59 A HN 0.594 nan 8.150 nan 0.000 0.490 60 S N 1.732 117.452 115.700 0.033 0.000 2.592 60 S HA 0.351 4.821 4.470 -0.000 0.000 0.151 60 S C -0.833 173.813 174.600 0.077 0.000 1.280 60 S CA -0.553 57.624 58.200 -0.038 0.000 1.187 60 S CB -0.202 62.993 63.200 -0.008 0.000 1.471 60 S HN 0.896 nan 8.310 nan 0.000 0.409 61 W N 0.000 121.299 121.300 -0.001 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535