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 1tcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE YNRLcIKPRD WIDEcDSNEG GERAYFRNGK GGcDSFWIcP EDHTGADYYS DATA SEQUENCE SYRDcFNAcI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.859 175.900 -0.068 0.000 1.272 1 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 1 Y CB 0.000 38.400 38.460 -0.100 0.000 1.050 2 N N 1.228 120.040 118.700 0.188 0.000 2.497 2 N HA 0.314 5.526 4.740 0.787 0.000 0.268 2 N C 0.536 176.077 175.510 0.053 0.000 1.171 2 N CA -0.343 52.756 53.050 0.083 0.000 0.948 2 N CB 1.024 39.559 38.487 0.081 0.000 1.069 2 N HN 0.627 nan 8.380 nan 0.000 0.460 3 R N 1.071 121.568 120.500 -0.006 0.000 2.119 3 R HA 0.047 4.859 4.340 0.787 0.000 0.222 3 R C 1.538 177.805 176.300 -0.055 0.000 1.088 3 R CA 0.389 56.457 56.100 -0.053 0.000 0.984 3 R CB -0.096 30.157 30.300 -0.078 0.000 0.884 3 R HN 0.481 nan 8.270 nan 0.000 0.447 4 L N 1.608 122.825 121.223 -0.009 0.000 2.217 4 L HA -0.097 4.715 4.340 0.787 0.000 0.211 4 L C 1.962 178.849 176.870 0.028 0.000 1.107 4 L CA 1.541 56.363 54.840 -0.029 0.000 0.783 4 L CB -0.612 41.452 42.059 0.008 0.000 0.919 4 L HN 0.358 nan 8.230 nan 0.000 0.442 5 c N -1.891 116.689 118.600 -0.032 0.000 2.525 5 c HA 0.083 5.125 4.570 0.787 0.000 0.279 5 c C 2.259 176.377 174.090 0.045 0.000 1.437 5 c CA -0.488 55.789 56.329 -0.087 0.000 1.704 5 c CB -1.697 40.408 42.510 -0.674 0.000 1.672 5 c HN 0.437 nan 8.230 nan 0.000 0.582 6 I N 0.236 120.768 120.570 -0.063 0.000 2.494 6 I HA 0.112 4.754 4.170 0.787 0.000 0.250 6 I C 1.098 176.995 176.117 -0.366 0.000 1.112 6 I CA 0.703 61.931 61.300 -0.120 0.000 1.438 6 I CB -0.325 37.630 38.000 -0.074 0.000 1.111 6 I HN 0.416 nan 8.210 nan 0.000 0.431 7 K N 1.888 121.901 120.400 -0.646 0.000 6.462 7 K HA -0.099 4.693 4.320 0.787 0.000 0.732 7 K C -2.702 173.405 176.600 -0.823 0.000 2.476 7 K CA -0.087 55.509 56.287 -1.151 0.000 1.838 7 K CB -0.754 30.569 32.500 -1.961 0.000 2.513 7 K HN 0.132 nan 8.250 nan 0.000 0.198 8 P HA 0.275 nan 4.420 nan 0.000 0.302 8 P C 0.161 177.257 177.300 -0.341 0.000 1.307 8 P CA -0.355 62.462 63.100 -0.473 0.000 0.754 8 P CB 0.741 32.228 31.700 -0.356 0.000 1.298 9 R N 0.415 120.856 120.500 -0.099 0.000 2.062 9 R HA -0.007 4.805 4.340 0.787 0.000 0.218 9 R C 0.535 176.958 176.300 0.206 0.000 1.161 9 R CA 1.436 57.569 56.100 0.056 0.000 0.994 9 R CB -1.117 29.197 30.300 0.022 0.000 0.888 9 R HN 0.557 nan 8.270 nan 0.000 0.442 10 D N 0.986 121.476 120.400 0.150 0.000 2.558 10 D HA -0.021 5.091 4.640 0.787 0.000 0.221 10 D C 0.094 176.549 176.300 0.258 0.000 1.143 10 D CA -0.256 53.840 54.000 0.160 0.000 1.010 10 D CB -0.242 40.610 40.800 0.086 0.000 1.068 10 D HN 0.629 nan 8.370 nan 0.000 0.511 11 W N 1.962 123.257 121.300 -0.008 0.000 1.526 11 W HA 0.254 5.424 4.660 0.850 0.000 0.218 11 W C -0.552 175.993 176.519 0.044 0.000 0.797 11 W CA -0.912 56.441 57.345 0.013 0.000 0.997 11 W CB -0.701 28.757 29.460 -0.004 0.000 0.926 11 W HN 0.058 nan 8.180 nan 0.000 0.483 12 I N 4.116 124.484 120.570 -0.337 0.000 7.386 12 I HA -0.308 4.334 4.170 0.787 0.000 0.126 12 I C 1.084 176.744 176.117 -0.761 0.000 1.839 12 I CA 1.494 62.552 61.300 -0.404 0.000 2.038 12 I CB -0.985 36.863 38.000 -0.253 0.000 3.643 12 I HN 0.265 nan 8.210 nan 0.000 0.169 13 D N 5.305 125.452 120.400 -0.421 0.000 2.338 13 D HA -0.037 5.075 4.640 0.787 0.000 0.208 13 D C 0.537 176.928 176.300 0.150 0.000 0.997 13 D CA 0.978 54.874 54.000 -0.172 0.000 0.880 13 D CB 0.522 41.446 40.800 0.206 0.000 0.980 13 D HN 0.822 nan 8.370 nan 0.000 0.509 14 E N 0.200 120.448 120.200 0.080 0.000 3.117 14 E HA 0.299 5.121 4.350 0.787 0.000 0.262 14 E C -0.132 176.474 176.600 0.010 0.000 1.202 14 E CA -0.562 55.908 56.400 0.117 0.000 0.853 14 E CB 0.237 30.005 29.700 0.114 0.000 1.426 14 E HN -0.024 nan 8.360 nan 0.000 0.387 15 c N 1.230 119.847 118.600 0.028 0.000 2.505 15 c HA 0.045 5.087 4.570 0.787 0.000 0.279 15 c C 0.618 174.645 174.090 -0.104 0.000 1.316 15 c CA 0.652 56.969 56.329 -0.020 0.000 1.720 15 c CB -0.846 41.675 42.510 0.019 0.000 2.050 15 c HN 0.844 nan 8.230 nan 0.000 0.493 16 D N -0.789 119.510 120.400 -0.167 0.000 10.655 16 D HA -0.141 4.971 4.640 0.787 0.000 0.358 16 D C 0.971 177.098 176.300 -0.290 0.000 3.091 16 D CA 0.984 54.610 54.000 -0.624 0.000 2.547 16 D CB -1.037 39.342 40.800 -0.703 0.000 1.197 16 D HN 0.420 nan 8.370 nan 0.000 0.966 17 S N 0.491 115.940 115.700 -0.418 0.000 2.359 17 S HA -0.265 4.677 4.470 0.787 0.000 0.222 17 S C 1.394 175.992 174.600 -0.004 0.000 1.038 17 S CA 2.209 60.395 58.200 -0.023 0.000 1.051 17 S CB -0.444 62.750 63.200 -0.009 0.000 0.944 17 S HN 0.536 nan 8.310 nan 0.000 0.433 18 N N 1.441 120.105 118.700 -0.060 0.000 2.244 18 N HA 0.009 5.221 4.740 0.787 0.000 0.183 18 N C 1.905 177.402 175.510 -0.022 0.000 1.016 18 N CA 1.310 54.340 53.050 -0.033 0.000 0.866 18 N CB -0.193 38.265 38.487 -0.048 0.000 0.980 18 N HN 0.721 nan 8.380 nan 0.000 0.430 19 E N -0.469 119.710 120.200 -0.035 0.000 2.060 19 E HA 0.064 4.886 4.350 0.787 0.000 0.189 19 E C 0.030 176.637 176.600 0.012 0.000 0.974 19 E CA 0.568 56.957 56.400 -0.019 0.000 0.808 19 E CB 0.262 29.939 29.700 -0.038 0.000 0.768 19 E HN 0.278 nan 8.360 nan 0.000 0.453 20 G N -0.092 108.732 108.800 0.039 0.000 3.532 20 G HA2 0.255 4.687 3.960 0.787 0.000 0.272 20 G HA3 0.255 4.687 3.960 0.787 0.000 0.272 20 G C -0.400 174.588 174.900 0.147 0.000 3.843 20 G CA -0.297 44.849 45.100 0.077 0.000 0.482 20 G HN 0.223 nan 8.290 nan 0.000 0.274 21 G N 0.716 109.633 108.800 0.194 0.000 3.209 21 G HA2 0.432 4.864 3.960 0.787 0.000 0.274 21 G HA3 0.432 4.864 3.960 0.787 0.000 0.274 21 G C 0.050 175.067 174.900 0.194 0.000 0.850 21 G CA -0.294 45.025 45.100 0.365 0.000 1.907 21 G HN 0.490 nan 8.290 nan 0.000 0.591 22 E N 1.755 122.028 120.200 0.121 0.000 1.996 22 E HA 0.188 5.010 4.350 0.787 0.000 0.280 22 E C 0.502 177.042 176.600 -0.100 0.000 1.092 22 E CA -0.494 55.881 56.400 -0.043 0.000 0.862 22 E CB 0.065 29.669 29.700 -0.160 0.000 1.066 22 E HN 0.327 nan 8.360 nan 0.000 0.396 23 R N 3.339 123.696 120.500 -0.238 0.000 2.272 23 R HA 0.427 5.239 4.340 0.787 0.000 0.334 23 R C -0.702 175.471 176.300 -0.211 0.000 1.117 23 R CA -0.227 55.607 56.100 -0.444 0.000 0.966 23 R CB 0.876 30.799 30.300 -0.628 0.000 1.049 23 R HN 0.438 nan 8.270 nan 0.000 0.477 24 A N 4.082 126.805 122.820 -0.161 0.000 2.287 24 A HA 0.381 5.173 4.320 0.787 0.000 0.317 24 A C -1.178 176.143 177.584 -0.439 0.000 1.220 24 A CA -0.608 51.324 52.037 -0.175 0.000 0.835 24 A CB 0.469 19.500 19.000 0.051 0.000 1.180 24 A HN 0.608 nan 8.150 nan 0.000 0.500 25 Y N 1.673 121.680 120.300 -0.488 0.000 2.336 25 Y HA 0.546 5.553 4.550 0.761 0.000 0.335 25 Y C -0.551 175.057 175.900 -0.486 0.000 1.046 25 Y CA 0.339 58.246 58.100 -0.322 0.000 1.198 25 Y CB 0.869 39.237 38.460 -0.154 0.000 1.182 25 Y HN 0.564 nan 8.280 nan 0.000 0.502 26 F N 1.359 121.457 119.950 0.247 0.000 2.578 26 F HA 0.503 5.165 4.527 0.225 0.000 0.311 26 F C -0.412 175.431 175.800 0.072 0.000 1.094 26 F CA -1.686 56.376 58.000 0.104 0.000 0.923 26 F CB 1.578 40.627 39.000 0.081 0.000 1.230 26 F HN 0.351 nan 8.300 nan 0.000 0.450 27 R N 0.385 120.968 120.500 0.138 0.000 2.442 27 R HA 0.273 5.085 4.340 0.787 0.000 0.291 27 R C 0.484 176.829 176.300 0.075 0.000 1.069 27 R CA -0.094 56.019 56.100 0.021 0.000 1.022 27 R CB 0.084 30.301 30.300 -0.140 0.000 0.976 27 R HN 0.757 nan 8.270 nan 0.000 0.443 28 N N 2.068 120.823 118.700 0.091 0.000 2.092 28 N HA -0.025 5.187 4.740 0.787 0.000 0.189 28 N C 0.959 176.490 175.510 0.035 0.000 1.040 28 N CA 1.255 54.360 53.050 0.092 0.000 0.845 28 N CB 0.069 38.627 38.487 0.117 0.000 1.017 28 N HN 0.683 nan 8.380 nan 0.000 0.426 29 G N -0.275 108.526 108.800 0.000 0.000 3.791 29 G HA2 -0.034 4.398 3.960 0.787 0.000 0.117 29 G HA3 -0.034 4.398 3.960 0.787 0.000 0.117 29 G C 0.633 175.495 174.900 -0.063 0.000 1.177 29 G CA 0.305 45.392 45.100 -0.022 0.000 1.242 29 G HN 0.292 nan 8.290 nan 0.000 0.502 30 K N 1.554 121.935 120.400 -0.031 0.000 2.063 30 K HA 0.241 5.033 4.320 0.787 0.000 0.208 30 K C 0.971 177.525 176.600 -0.077 0.000 1.048 30 K CA 1.995 58.258 56.287 -0.040 0.000 0.928 30 K CB -0.582 31.920 32.500 0.002 0.000 0.713 30 K HN 1.481 nan 8.250 nan 0.000 0.442 31 G N -0.345 108.432 108.800 -0.038 0.000 3.163 31 G HA2 0.417 4.849 3.960 0.787 0.000 0.266 31 G HA3 0.417 4.849 3.960 0.787 0.000 0.266 31 G C -0.760 174.274 174.900 0.224 0.000 3.692 31 G CA -0.261 44.839 45.100 -0.001 0.000 0.490 31 G HN 0.559 nan 8.290 nan 0.000 0.318 32 G N -0.336 108.564 108.800 0.167 0.000 2.030 32 G HA2 0.451 4.883 3.960 0.787 0.000 0.309 32 G HA3 0.451 4.883 3.960 0.787 0.000 0.309 32 G C -0.618 174.365 174.900 0.138 0.000 1.668 32 G CA -0.398 44.871 45.100 0.282 0.000 0.926 32 G HN 0.836 nan 8.290 nan 0.000 0.652 33 c N 1.972 120.595 118.600 0.039 0.000 2.285 33 c HA 0.561 5.603 4.570 0.787 0.000 0.335 33 c C 0.235 174.494 174.090 0.282 0.000 1.267 33 c CA -0.414 55.939 56.329 0.041 0.000 1.762 33 c CB -0.036 42.323 42.510 -0.250 0.000 2.365 33 c HN 0.717 nan 8.230 nan 0.000 0.527 34 D N 1.603 122.137 120.400 0.224 0.000 2.193 34 D HA 0.318 5.430 4.640 0.787 0.000 0.244 34 D C -0.064 176.160 176.300 -0.127 0.000 1.064 34 D CA 0.081 54.126 54.000 0.074 0.000 0.845 34 D CB 0.989 41.839 40.800 0.083 0.000 1.148 34 D HN 0.607 nan 8.370 nan 0.000 0.464 35 S N 2.122 117.504 115.700 -0.530 0.000 2.416 35 S HA 0.286 5.228 4.470 0.787 0.000 0.302 35 S C -0.498 173.850 174.600 -0.420 0.000 1.120 35 S CA -0.718 56.997 58.200 -0.809 0.000 1.067 35 S CB -0.348 62.110 63.200 -1.237 0.000 1.057 35 S HN 0.218 nan 8.310 nan 0.000 0.518 36 F N 2.425 122.349 119.950 -0.043 0.000 2.394 36 F HA 0.435 5.438 4.527 0.794 0.000 0.340 36 F C -0.005 175.885 175.800 0.150 0.000 1.105 36 F CA -0.912 57.229 58.000 0.236 0.000 1.124 36 F CB 0.857 40.193 39.000 0.561 0.000 1.145 36 F HN 0.600 nan 8.300 nan 0.000 0.505 37 W N 5.617 127.023 121.300 0.177 0.000 2.317 37 W HA 0.444 5.583 4.660 0.799 0.000 0.327 37 W C 0.658 177.192 176.519 0.025 0.000 1.036 37 W CA -0.522 56.861 57.345 0.063 0.000 1.419 37 W CB 0.176 29.640 29.460 0.007 0.000 1.253 37 W HN 0.471 nan 8.180 nan 0.000 0.392 38 I N 1.695 122.364 120.570 0.166 0.000 2.162 38 I HA -0.100 4.542 4.170 0.787 0.000 0.238 38 I C 0.473 176.564 176.117 -0.043 0.000 1.076 38 I CA 0.826 62.103 61.300 -0.039 0.000 1.353 38 I CB -0.319 37.655 38.000 -0.043 0.000 1.063 38 I HN 0.256 nan 8.210 nan 0.000 0.408 39 c N -0.349 118.281 118.600 0.050 0.000 0.173 39 c HA -0.051 4.991 4.570 0.787 0.000 0.018 39 c C -1.378 172.783 174.090 0.118 0.000 0.171 39 c CA -1.382 54.976 56.329 0.048 0.000 0.500 39 c CB -1.161 41.343 42.510 -0.011 0.000 3.212 39 c HN 0.248 nan 8.230 nan 0.000 1.118 40 P HA -0.179 nan 4.420 nan 0.000 0.216 40 P C 1.313 178.561 177.300 -0.088 0.000 1.157 40 P CA 2.384 65.549 63.100 0.109 0.000 0.880 40 P CB 0.173 31.912 31.700 0.066 0.000 0.791 41 E N -0.604 119.561 120.200 -0.058 0.000 2.204 41 E HA -0.192 4.630 4.350 0.787 0.000 0.194 41 E C 1.815 178.354 176.600 -0.102 0.000 0.989 41 E CA 1.387 57.734 56.400 -0.088 0.000 0.824 41 E CB -1.589 28.086 29.700 -0.042 0.000 0.756 41 E HN 0.285 nan 8.360 nan 0.000 0.477 42 D N 0.481 120.845 120.400 -0.060 0.000 2.162 42 D HA -0.134 4.978 4.640 0.787 0.000 0.203 42 D C 1.228 177.547 176.300 0.031 0.000 0.967 42 D CA 1.270 55.277 54.000 0.010 0.000 0.840 42 D CB -0.014 40.800 40.800 0.023 0.000 0.972 42 D HN 0.574 nan 8.370 nan 0.000 0.482 43 H N -1.010 118.025 119.070 -0.057 0.000 2.526 43 H HA 0.283 5.310 4.556 0.784 0.000 0.274 43 H C 0.599 175.839 175.328 -0.147 0.000 0.999 43 H CA 0.577 56.464 56.048 -0.269 0.000 1.157 43 H CB -0.185 29.163 29.762 -0.691 0.000 1.407 43 H HN -0.163 nan 8.280 nan 0.000 0.568 44 T N -0.878 113.492 114.554 -0.308 0.000 0.541 44 T HA -0.242 4.580 4.350 0.787 0.000 0.774 44 T C 0.823 175.424 174.700 -0.165 0.000 0.992 44 T CA 1.004 63.006 62.100 -0.162 0.000 4.077 44 T CB -1.014 67.869 68.868 0.025 0.000 2.303 44 T HN 1.115 nan 8.240 nan 0.000 0.398 45 G N 0.949 109.730 108.800 -0.032 0.000 2.916 45 G HA2 0.569 5.001 3.960 0.787 0.000 0.280 45 G HA3 0.569 5.001 3.960 0.787 0.000 0.280 45 G C 0.663 175.620 174.900 0.094 0.000 0.758 45 G CA 0.386 45.503 45.100 0.029 0.000 1.993 45 G HN 1.271 nan 8.290 nan 0.000 0.564 46 A N 2.060 124.981 122.820 0.168 0.000 1.609 46 A HA 0.515 5.307 4.320 0.787 0.000 0.215 46 A C 0.446 178.131 177.584 0.168 0.000 1.796 46 A CA 0.800 52.956 52.037 0.199 0.000 1.303 46 A CB 0.028 19.237 19.000 0.348 0.000 1.240 46 A HN 0.809 nan 8.150 nan 0.000 0.429 47 D N -1.119 119.380 120.400 0.165 0.000 4.736 47 D HA -0.139 4.973 4.640 0.787 0.000 0.234 47 D C -1.298 175.077 176.300 0.124 0.000 1.210 47 D CA 0.237 54.238 54.000 0.001 0.000 1.126 47 D CB -1.032 39.758 40.800 -0.015 0.000 0.669 47 D HN 0.290 nan 8.370 nan 0.000 0.319 48 Y N 4.667 124.967 120.300 0.001 0.000 2.570 48 Y HA 0.307 5.449 4.550 0.987 0.000 0.336 48 Y C 0.161 176.081 175.900 0.033 0.000 1.284 48 Y CA -0.665 57.492 58.100 0.095 0.000 1.761 48 Y CB -1.055 37.646 38.460 0.402 0.000 1.724 48 Y HN 0.376 nan 8.280 nan 0.000 0.455 49 Y N -0.901 119.440 120.300 0.068 0.000 3.004 49 Y HA -0.244 4.496 4.550 0.316 0.000 0.160 49 Y C 0.855 176.728 175.900 -0.046 0.000 1.739 49 Y CA 0.394 58.473 58.100 -0.034 0.000 0.959 49 Y CB -1.781 36.631 38.460 -0.081 0.000 1.460 49 Y HN 0.505 nan 8.280 nan 0.000 0.385 50 S N -0.571 115.163 115.700 0.057 0.000 2.994 50 S HA 0.546 5.488 4.470 0.787 0.000 0.247 50 S C 0.290 174.875 174.600 -0.024 0.000 1.323 50 S CA 0.160 58.405 58.200 0.076 0.000 1.246 50 S CB 0.217 63.424 63.200 0.011 0.000 0.994 50 S HN 0.959 nan 8.310 nan 0.000 0.484 51 S N -0.511 115.060 115.700 -0.216 0.000 2.547 51 S HA 0.426 5.368 4.470 0.787 0.000 0.270 51 S C -0.042 174.035 174.600 -0.872 0.000 1.150 51 S CA -0.834 57.023 58.200 -0.571 0.000 0.850 51 S CB 0.320 63.376 63.200 -0.240 0.000 1.118 51 S HN 0.184 nan 8.310 nan 0.000 0.461 52 Y N 1.737 121.361 120.300 -1.127 0.000 2.181 52 Y HA -0.050 4.981 4.550 0.802 0.000 0.288 52 Y C 2.633 178.411 175.900 -0.203 0.000 1.146 52 Y CA 2.275 60.046 58.100 -0.548 0.000 1.164 52 Y CB -0.178 38.078 38.460 -0.339 0.000 0.982 52 Y HN 0.830 nan 8.280 nan 0.000 0.515 53 R N 0.960 121.445 120.500 -0.025 0.000 2.083 53 R HA -0.163 4.649 4.340 0.787 0.000 0.237 53 R C 1.879 178.184 176.300 0.008 0.000 1.137 53 R CA 2.267 58.372 56.100 0.008 0.000 0.951 53 R CB -0.719 29.575 30.300 -0.009 0.000 0.851 53 R HN 0.395 nan 8.270 nan 0.000 0.434 54 D N -0.548 119.846 120.400 -0.011 0.000 2.084 54 D HA -0.214 4.898 4.640 0.787 0.000 0.194 54 D C 1.984 178.327 176.300 0.071 0.000 0.990 54 D CA 1.623 55.671 54.000 0.079 0.000 0.826 54 D CB -0.662 40.217 40.800 0.131 0.000 0.971 54 D HN 0.356 nan 8.370 nan 0.000 0.453 55 c N 0.344 118.923 118.600 -0.036 0.000 2.432 55 c HA -0.170 4.872 4.570 0.787 0.000 0.277 55 c C 2.658 176.619 174.090 -0.215 0.000 1.249 55 c CA 0.324 56.524 56.329 -0.215 0.000 1.725 55 c CB -1.589 40.822 42.510 -0.167 0.000 2.028 55 c HN 0.229 nan 8.230 nan 0.000 0.477 56 F N 2.197 121.943 119.950 -0.341 0.000 2.134 56 F HA -0.045 4.952 4.527 0.783 0.000 0.299 56 F C 2.114 177.805 175.800 -0.181 0.000 1.097 56 F CA 2.216 60.034 58.000 -0.303 0.000 1.264 56 F CB -0.462 38.336 39.000 -0.336 0.000 1.001 56 F HN 0.287 nan 8.300 nan 0.000 0.479 57 N N 0.563 119.310 118.700 0.078 0.000 2.084 57 N HA -0.154 5.058 4.740 0.787 0.000 0.190 57 N C 1.974 177.454 175.510 -0.051 0.000 1.030 57 N CA 1.627 54.693 53.050 0.027 0.000 0.849 57 N CB -0.964 37.558 38.487 0.058 0.000 1.012 57 N HN 0.358 nan 8.380 nan 0.000 0.423 58 A N -0.190 122.585 122.820 -0.074 0.000 1.873 58 A HA -0.078 4.714 4.320 0.787 0.000 0.215 58 A C 2.540 180.030 177.584 -0.156 0.000 1.186 58 A CA 1.240 53.224 52.037 -0.089 0.000 0.616 58 A CB -0.894 18.025 19.000 -0.136 0.000 0.823 58 A HN 0.427 nan 8.150 nan 0.000 0.442 59 c N -0.991 117.422 118.600 -0.311 0.000 2.541 59 c HA 0.327 5.369 4.570 0.787 0.000 0.284 59 c C 1.279 174.903 174.090 -0.777 0.000 1.341 59 c CA -0.428 55.608 56.329 -0.489 0.000 1.732 59 c CB -0.633 41.610 42.510 -0.445 0.000 2.126 59 c HN 0.440 nan 8.230 nan 0.000 0.505 60 I N 0.000 120.160 120.570 -0.683 0.000 2.984 60 I HA 0.000 4.642 4.170 0.787 0.000 0.288 60 I CA 0.000 60.834 61.300 -0.777 0.000 1.566 60 I CB 0.000 37.199 38.000 -1.334 0.000 1.214 60 I HN 0.000 nan 8.210 nan 0.000 0.494