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 1d0d_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 0.000 175.915 175.900 0.025 0.000 1.272 1 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 N N 4.893 123.314 118.700 -0.465 0.000 2.422 2 N HA 0.234 4.976 4.740 0.004 0.000 0.264 2 N C 0.845 176.263 175.510 -0.154 0.000 1.063 2 N CA 0.066 52.984 53.050 -0.221 0.000 0.959 2 N CB 0.946 39.359 38.487 -0.123 0.000 1.087 2 N HN 0.863 nan 8.380 nan 0.000 0.483 3 R N 2.785 123.280 120.500 -0.007 0.000 2.200 3 R HA -0.044 4.298 4.340 0.004 0.000 0.234 3 R C 1.345 177.697 176.300 0.087 0.000 1.127 3 R CA 0.808 56.942 56.100 0.056 0.000 0.989 3 R CB 0.004 30.323 30.300 0.030 0.000 0.869 3 R HN 0.615 nan 8.270 nan 0.000 0.459 4 L N -0.453 120.810 121.223 0.067 0.000 2.456 4 L HA -0.172 4.170 4.340 0.004 0.000 0.224 4 L C 2.076 179.180 176.870 0.390 0.000 1.148 4 L CA 0.419 55.367 54.840 0.179 0.000 0.825 4 L CB -0.327 41.667 42.059 -0.109 0.000 0.937 4 L HN 0.272 nan 8.230 nan 0.000 0.450 5 c N -0.238 118.538 118.600 0.294 0.000 2.456 5 c HA 0.082 4.655 4.570 0.004 0.000 0.279 5 c C 1.375 175.705 174.090 0.400 0.000 1.427 5 c CA -0.205 56.320 56.329 0.328 0.000 1.778 5 c CB -0.766 41.792 42.510 0.081 0.000 1.842 5 c HN 0.231 nan 8.230 nan 0.000 0.531 6 I N 1.371 122.107 120.570 0.276 0.000 2.339 6 I HA 0.185 4.357 4.170 0.004 0.000 0.290 6 I C 0.198 176.120 176.117 -0.326 0.000 0.994 6 I CA -0.158 61.172 61.300 0.049 0.000 1.191 6 I CB 0.761 38.773 38.000 0.021 0.000 1.343 6 I HN 0.059 nan 8.210 nan 0.000 0.458 7 K N 7.777 127.758 120.400 -0.699 0.000 2.412 7 K HA 0.240 4.562 4.320 0.004 0.000 0.281 7 K C -2.290 173.706 176.600 -1.005 0.000 1.027 7 K CA -1.228 54.151 56.287 -1.512 0.000 0.989 7 K CB 0.575 32.322 32.500 -1.255 0.000 0.935 7 K HN 0.212 nan 8.250 nan 0.000 0.475 8 P HA 0.013 nan 4.420 nan 0.000 0.265 8 P C -0.238 176.626 177.300 -0.728 0.000 1.193 8 P CA 0.135 62.608 63.100 -1.046 0.000 0.765 8 P CB 0.606 31.257 31.700 -1.749 0.000 0.823 9 R N 1.790 122.027 120.500 -0.438 0.000 2.152 9 R HA -0.105 4.237 4.340 0.004 0.000 0.232 9 R C 0.932 177.129 176.300 -0.172 0.000 1.117 9 R CA 1.203 57.146 56.100 -0.262 0.000 0.981 9 R CB -0.182 30.014 30.300 -0.174 0.000 0.870 9 R HN 0.534 nan 8.270 nan 0.000 0.451 10 D N -0.970 119.331 120.400 -0.165 0.000 2.347 10 D HA -0.076 4.566 4.640 0.004 0.000 0.213 10 D C -0.231 176.178 176.300 0.181 0.000 0.985 10 D CA 0.485 54.490 54.000 0.008 0.000 0.879 10 D CB 0.103 40.929 40.800 0.043 0.000 0.919 10 D HN 0.106 nan 8.370 nan 0.000 0.526 11 W N 1.239 122.455 121.300 -0.140 0.000 2.485 11 W HA 0.274 4.935 4.660 0.001 0.000 0.315 11 W C 1.300 177.818 176.519 -0.002 0.000 1.304 11 W CA -0.851 56.434 57.345 -0.100 0.000 1.345 11 W CB -0.080 29.185 29.460 -0.325 0.000 1.368 11 W HN -0.107 nan 8.180 nan 0.000 0.497 12 I N 0.772 121.524 120.570 0.303 0.000 3.366 12 I HA 0.023 4.195 4.170 0.004 0.000 0.267 12 I C 0.496 176.774 176.117 0.267 0.000 1.149 12 I CA 0.114 61.562 61.300 0.247 0.000 1.436 12 I CB -0.050 38.034 38.000 0.141 0.000 1.379 12 I HN -0.068 nan 8.210 nan 0.000 0.460 13 D N 2.455 122.963 120.400 0.181 0.000 2.304 13 D HA 0.280 4.922 4.640 0.004 0.000 0.247 13 D C -0.264 176.038 176.300 0.003 0.000 1.089 13 D CA 0.215 54.260 54.000 0.075 0.000 0.910 13 D CB 1.182 41.997 40.800 0.025 0.000 1.199 13 D HN 0.174 nan 8.370 nan 0.000 0.426 14 E N 0.171 120.282 120.200 -0.147 0.000 2.235 14 E HA 0.550 4.902 4.350 0.004 0.000 0.265 14 E C -0.892 175.605 176.600 -0.172 0.000 0.940 14 E CA -0.777 55.430 56.400 -0.321 0.000 0.819 14 E CB 1.896 31.330 29.700 -0.444 0.000 1.206 14 E HN 0.305 nan 8.360 nan 0.000 0.409 15 c N 1.579 120.100 118.600 -0.132 0.000 2.498 15 c HA 0.322 4.894 4.570 0.004 0.000 0.316 15 c C -0.503 173.513 174.090 -0.124 0.000 1.209 15 c CA -1.053 55.218 56.329 -0.097 0.000 1.518 15 c CB 1.036 43.517 42.510 -0.048 0.000 2.147 15 c HN 0.692 nan 8.230 nan 0.000 0.483 16 D N 1.375 121.646 120.400 -0.215 0.000 2.357 16 D HA 0.082 4.724 4.640 0.004 0.000 0.242 16 D C 1.288 177.435 176.300 -0.255 0.000 1.153 16 D CA 0.205 53.978 54.000 -0.378 0.000 0.918 16 D CB 0.876 41.486 40.800 -0.317 0.000 1.181 16 D HN 0.725 nan 8.370 nan 0.000 0.435 17 S N 1.407 116.875 115.700 -0.386 0.000 2.419 17 S HA -0.262 4.210 4.470 0.004 0.000 0.235 17 S C 1.230 175.798 174.600 -0.055 0.000 1.019 17 S CA 1.176 59.323 58.200 -0.088 0.000 0.982 17 S CB -0.408 62.766 63.200 -0.044 0.000 0.789 17 S HN 0.574 nan 8.310 nan 0.000 0.490 18 N N 2.734 121.369 118.700 -0.108 0.000 2.550 18 N HA -0.125 4.617 4.740 0.004 0.000 0.186 18 N C 0.831 176.313 175.510 -0.047 0.000 1.110 18 N CA 0.932 53.942 53.050 -0.066 0.000 0.912 18 N CB -0.608 37.832 38.487 -0.077 0.000 0.968 18 N HN 0.895 nan 8.380 nan 0.000 0.448 19 E N -1.871 118.299 120.200 -0.049 0.000 2.789 19 E HA 0.322 4.674 4.350 0.004 0.000 0.208 19 E C 0.386 176.983 176.600 -0.005 0.000 0.988 19 E CA -0.233 56.148 56.400 -0.031 0.000 1.092 19 E CB -0.318 29.355 29.700 -0.044 0.000 1.066 19 E HN 0.186 nan 8.360 nan 0.000 0.465 20 G N 0.603 109.413 108.800 0.017 0.000 2.176 20 G HA2 -0.274 3.688 3.960 0.004 0.000 0.253 20 G HA3 -0.274 3.688 3.960 0.004 0.000 0.253 20 G C 0.599 175.556 174.900 0.095 0.000 0.979 20 G CA -0.251 44.877 45.100 0.047 0.000 0.641 20 G HN 0.636 nan 8.290 nan 0.000 0.530 21 G N -0.176 108.694 108.800 0.117 0.000 2.491 21 G HA2 0.481 4.444 3.960 0.004 0.000 0.238 21 G HA3 0.481 4.444 3.960 0.004 0.000 0.238 21 G C -0.170 174.962 174.900 0.386 0.000 1.277 21 G CA 0.125 45.366 45.100 0.234 0.000 0.851 21 G HN 0.486 nan 8.290 nan 0.000 0.573 22 E N 0.457 120.829 120.200 0.286 0.000 2.234 22 E HA 0.246 4.598 4.350 0.004 0.000 0.266 22 E C -0.227 176.265 176.600 -0.180 0.000 0.877 22 E CA -0.786 55.694 56.400 0.134 0.000 0.758 22 E CB 2.391 32.209 29.700 0.197 0.000 1.170 22 E HN 0.495 nan 8.360 nan 0.000 0.415 23 R N 1.983 122.081 120.500 -0.670 0.000 2.298 23 R HA 0.510 4.852 4.340 0.004 0.000 0.310 23 R C -1.039 174.967 176.300 -0.491 0.000 1.068 23 R CA 0.057 55.515 56.100 -1.070 0.000 0.957 23 R CB 0.598 29.970 30.300 -1.546 0.000 1.003 23 R HN 0.554 nan 8.270 nan 0.000 0.454 24 A N 4.119 126.663 122.820 -0.459 0.000 2.430 24 A HA 0.588 4.910 4.320 0.004 0.000 0.300 24 A C -1.828 175.426 177.584 -0.551 0.000 1.124 24 A CA -0.618 51.202 52.037 -0.362 0.000 0.766 24 A CB 1.159 19.904 19.000 -0.424 0.000 1.328 24 A HN 0.709 nan 8.150 nan 0.000 0.424 25 Y N -0.520 119.524 120.300 -0.427 0.000 2.376 25 Y HA 0.667 5.221 4.550 0.006 0.000 0.340 25 Y C -0.754 174.864 175.900 -0.470 0.000 0.965 25 Y CA -0.226 57.711 58.100 -0.273 0.000 1.078 25 Y CB 1.993 40.392 38.460 -0.102 0.000 1.193 25 Y HN 0.583 nan 8.280 nan 0.000 0.452 26 F N 1.417 121.480 119.950 0.188 0.000 2.593 26 F HA 0.574 5.101 4.527 0.001 0.000 0.320 26 F C 0.011 175.866 175.800 0.091 0.000 1.060 26 F CA -1.519 56.550 58.000 0.114 0.000 0.940 26 F CB 1.575 40.585 39.000 0.017 0.000 1.268 26 F HN 0.374 nan 8.300 nan 0.000 0.475 27 R N 0.520 121.185 120.500 0.275 0.000 2.734 27 R HA 0.159 4.501 4.340 0.004 0.000 0.266 27 R C -0.095 176.299 176.300 0.155 0.000 1.044 27 R CA -0.036 56.161 56.100 0.161 0.000 1.128 27 R CB 0.235 30.618 30.300 0.137 0.000 1.010 27 R HN 0.794 nan 8.270 nan 0.000 0.461 28 N N 0.630 119.407 118.700 0.129 0.000 2.184 28 N HA 0.119 4.861 4.740 0.004 0.000 0.206 28 N C 0.848 176.405 175.510 0.078 0.000 1.151 28 N CA 0.078 53.197 53.050 0.116 0.000 0.878 28 N CB 0.911 39.486 38.487 0.146 0.000 1.014 28 N HN 0.963 nan 8.380 nan 0.000 0.512 29 G N 0.404 109.241 108.800 0.062 0.000 2.162 29 G HA2 -0.322 3.641 3.960 0.004 0.000 0.260 29 G HA3 -0.322 3.641 3.960 0.004 0.000 0.260 29 G C 0.214 175.139 174.900 0.042 0.000 0.976 29 G CA 0.563 45.685 45.100 0.037 0.000 0.655 29 G HN 0.476 nan 8.290 nan 0.000 0.533 30 K N -0.619 119.820 120.400 0.066 0.000 2.826 30 K HA 0.474 4.796 4.320 0.004 0.000 0.206 30 K C 1.429 178.085 176.600 0.093 0.000 1.116 30 K CA 0.126 56.456 56.287 0.071 0.000 1.045 30 K CB 0.745 33.293 32.500 0.080 0.000 0.758 30 K HN 1.194 nan 8.250 nan 0.000 0.465 31 G N 0.320 109.170 108.800 0.083 0.000 2.159 31 G HA2 -0.247 3.715 3.960 0.004 0.000 0.256 31 G HA3 -0.247 3.715 3.960 0.004 0.000 0.256 31 G C 0.302 175.324 174.900 0.202 0.000 0.977 31 G CA 0.038 45.203 45.100 0.108 0.000 0.652 31 G HN 0.587 nan 8.290 nan 0.000 0.531 32 G N -2.069 106.850 108.800 0.199 0.000 3.021 32 G HA2 0.617 4.579 3.960 0.004 0.000 0.290 32 G HA3 0.617 4.579 3.960 0.004 0.000 0.290 32 G C -0.803 174.204 174.900 0.178 0.000 1.291 32 G CA 0.190 45.467 45.100 0.294 0.000 0.834 32 G HN 0.929 nan 8.290 nan 0.000 0.564 33 c N -0.365 118.337 118.600 0.171 0.000 2.889 33 c HA 0.849 5.421 4.570 0.004 0.000 0.307 33 c C -1.234 173.080 174.090 0.373 0.000 1.251 33 c CA -0.759 55.662 56.329 0.153 0.000 1.593 33 c CB 1.950 44.412 42.510 -0.080 0.000 2.104 33 c HN 0.680 nan 8.230 nan 0.000 0.476 34 D N 0.491 121.103 120.400 0.353 0.000 2.601 34 D HA 0.456 5.098 4.640 0.004 0.000 0.230 34 D C -0.662 175.766 176.300 0.215 0.000 1.106 34 D CA 0.036 54.240 54.000 0.339 0.000 0.873 34 D CB 2.204 43.158 40.800 0.258 0.000 1.515 34 D HN 0.679 nan 8.370 nan 0.000 0.468 35 S N 0.196 115.901 115.700 0.010 0.000 2.601 35 S HA 0.633 5.105 4.470 0.004 0.000 0.271 35 S C -0.453 174.127 174.600 -0.034 0.000 1.305 35 S CA -0.546 57.392 58.200 -0.435 0.000 1.022 35 S CB 0.918 63.773 63.200 -0.576 0.000 0.940 35 S HN 0.418 nan 8.310 nan 0.000 0.525 36 F N 1.053 120.841 119.950 -0.271 0.000 2.588 36 F HA 0.514 5.044 4.527 0.005 0.000 0.318 36 F C -2.045 173.657 175.800 -0.163 0.000 1.155 36 F CA -1.168 56.820 58.000 -0.020 0.000 0.967 36 F CB 1.192 40.332 39.000 0.233 0.000 1.236 36 F HN 0.731 nan 8.300 nan 0.000 0.455 37 W N 8.184 129.171 121.300 -0.522 0.000 2.357 37 W HA 0.545 5.206 4.660 0.003 0.000 0.317 37 W C -0.536 175.753 176.519 -0.383 0.000 1.101 37 W CA -0.470 56.676 57.345 -0.331 0.000 1.380 37 W CB 0.803 30.090 29.460 -0.288 0.000 1.266 37 W HN 0.254 nan 8.180 nan 0.000 0.419 38 I N 4.118 124.697 120.570 0.015 0.000 2.471 38 I HA 0.044 4.216 4.170 0.004 0.000 0.286 38 I C 0.471 176.550 176.117 -0.063 0.000 1.079 38 I CA -0.377 60.878 61.300 -0.074 0.000 1.398 38 I CB 0.220 38.081 38.000 -0.232 0.000 1.403 38 I HN 0.230 nan 8.210 nan 0.000 0.530 39 c N 8.329 126.838 118.600 -0.152 0.000 2.637 39 c HA 0.102 4.674 4.570 0.004 0.000 0.418 39 c C -0.495 173.567 174.090 -0.047 0.000 1.319 39 c CA -0.580 55.697 56.329 -0.086 0.000 1.949 39 c CB 0.306 42.750 42.510 -0.110 0.000 2.639 39 c HN 0.640 nan 8.230 nan 0.000 0.594 40 P HA -0.163 nan 4.420 nan 0.000 0.216 40 P C 1.085 178.410 177.300 0.042 0.000 1.154 40 P CA 1.550 64.678 63.100 0.048 0.000 0.865 40 P CB 0.063 31.779 31.700 0.027 0.000 0.789 41 E N -1.321 118.883 120.200 0.006 0.000 2.427 41 E HA -0.109 4.243 4.350 0.004 0.000 0.196 41 E C 0.961 177.569 176.600 0.014 0.000 1.028 41 E CA 0.552 56.962 56.400 0.016 0.000 0.864 41 E CB -0.264 29.441 29.700 0.009 0.000 0.813 41 E HN 0.317 nan 8.360 nan 0.000 0.514 42 D N -0.616 119.740 120.400 -0.073 0.000 2.355 42 D HA -0.019 4.623 4.640 0.004 0.000 0.206 42 D C 0.277 176.561 176.300 -0.026 0.000 1.010 42 D CA 0.300 54.204 54.000 -0.161 0.000 0.875 42 D CB -0.006 40.368 40.800 -0.710 0.000 0.966 42 D HN 0.194 nan 8.370 nan 0.000 0.512 43 H N 0.217 119.240 119.070 -0.079 0.000 2.897 43 H HA 0.022 4.581 4.556 0.004 0.000 0.347 43 H C 1.467 176.953 175.328 0.262 0.000 1.068 43 H CA 0.776 56.893 56.048 0.115 0.000 1.426 43 H CB 0.977 30.788 29.762 0.082 0.000 1.410 43 H HN -0.096 nan 8.280 nan 0.000 0.597 44 T N 0.523 115.502 114.554 0.707 0.000 3.044 44 T HA 0.192 4.544 4.350 0.004 0.000 0.250 44 T C 1.543 176.458 174.700 0.358 0.000 1.081 44 T CA 0.275 62.651 62.100 0.461 0.000 1.040 44 T CB 0.322 69.426 68.868 0.394 0.000 0.962 44 T HN 0.876 nan 8.240 nan 0.000 0.506 45 G N 1.312 110.421 108.800 0.515 0.000 2.175 45 G HA2 -0.038 3.924 3.960 0.004 0.000 0.244 45 G HA3 -0.038 3.924 3.960 0.004 0.000 0.244 45 G C 0.346 175.309 174.900 0.105 0.000 0.982 45 G CA -0.096 45.085 45.100 0.135 0.000 0.641 45 G HN 1.124 nan 8.290 nan 0.000 0.527 46 A N 0.007 122.890 122.820 0.106 0.000 2.366 46 A HA 0.522 4.845 4.320 0.004 0.000 0.249 46 A C 0.244 177.662 177.584 -0.275 0.000 1.084 46 A CA 0.243 52.140 52.037 -0.233 0.000 0.794 46 A CB 0.330 18.988 19.000 -0.570 0.000 1.034 46 A HN 0.219 nan 8.150 nan 0.000 0.491 47 D N 1.391 121.607 120.400 -0.306 0.000 2.524 47 D HA 0.281 4.923 4.640 0.004 0.000 0.222 47 D C -0.737 175.370 176.300 -0.321 0.000 1.142 47 D CA 0.407 54.286 54.000 -0.202 0.000 0.973 47 D CB 0.015 40.731 40.800 -0.141 0.000 1.025 47 D HN 0.409 nan 8.370 nan 0.000 0.519 48 Y N 0.351 120.595 120.300 -0.093 0.000 2.459 48 Y HA -0.036 4.519 4.550 0.007 0.000 0.349 48 Y C 0.876 176.603 175.900 -0.289 0.000 1.266 48 Y CA -0.041 57.920 58.100 -0.230 0.000 1.483 48 Y CB 0.197 38.574 38.460 -0.138 0.000 1.362 48 Y HN 0.252 nan 8.280 nan 0.000 0.628 49 Y N 0.231 120.554 120.300 0.040 0.000 2.632 49 Y HA 0.026 4.577 4.550 0.002 0.000 0.329 49 Y C 1.276 177.206 175.900 0.050 0.000 1.174 49 Y CA 0.248 58.347 58.100 -0.003 0.000 1.469 49 Y CB 0.408 38.837 38.460 -0.052 0.000 1.242 49 Y HN 0.574 nan 8.280 nan 0.000 0.540 50 S N -0.311 115.506 115.700 0.195 0.000 2.557 50 S HA 0.257 4.729 4.470 0.004 0.000 0.223 50 S C 0.149 174.871 174.600 0.203 0.000 0.969 50 S CA 0.067 58.377 58.200 0.183 0.000 0.927 50 S CB -0.228 63.033 63.200 0.101 0.000 0.806 50 S HN 0.514 nan 8.310 nan 0.000 0.489 51 S N -0.516 115.215 115.700 0.052 0.000 2.564 51 S HA 0.523 4.996 4.470 0.004 0.000 0.274 51 S C 0.063 174.233 174.600 -0.716 0.000 1.124 51 S CA -0.803 57.241 58.200 -0.260 0.000 0.869 51 S CB 0.689 63.830 63.200 -0.100 0.000 1.105 51 S HN 0.136 nan 8.310 nan 0.000 0.472 52 Y N 2.027 121.624 120.300 -1.173 0.000 2.181 52 Y HA -0.075 4.476 4.550 0.002 0.000 0.288 52 Y C 2.692 178.388 175.900 -0.341 0.000 1.146 52 Y CA 2.147 59.712 58.100 -0.892 0.000 1.164 52 Y CB -0.164 37.960 38.460 -0.560 0.000 0.982 52 Y HN 0.854 nan 8.280 nan 0.000 0.515 53 R N 0.274 120.734 120.500 -0.067 0.000 2.096 53 R HA -0.205 4.137 4.340 0.004 0.000 0.240 53 R C 1.702 177.950 176.300 -0.087 0.000 1.139 53 R CA 2.276 58.366 56.100 -0.016 0.000 0.952 53 R CB -0.406 29.893 30.300 -0.001 0.000 0.854 53 R HN 0.352 nan 8.270 nan 0.000 0.436 54 D N -0.165 120.155 120.400 -0.134 0.000 2.117 54 D HA -0.167 4.475 4.640 0.004 0.000 0.198 54 D C 1.896 177.918 176.300 -0.463 0.000 0.982 54 D CA 1.213 55.117 54.000 -0.161 0.000 0.828 54 D CB -0.607 40.211 40.800 0.029 0.000 0.967 54 D HN 0.315 nan 8.370 nan 0.000 0.464 55 c N -0.138 118.180 118.600 -0.469 0.000 2.446 55 c HA -0.118 4.454 4.570 0.004 0.000 0.277 55 c C 2.575 176.394 174.090 -0.450 0.000 1.275 55 c CA 0.189 56.160 56.329 -0.596 0.000 1.727 55 c CB -1.487 40.844 42.510 -0.297 0.000 2.010 55 c HN 0.268 nan 8.230 nan 0.000 0.486 56 F N 2.145 121.779 119.950 -0.526 0.000 2.134 56 F HA -0.080 4.449 4.527 0.002 0.000 0.299 56 F C 2.062 177.712 175.800 -0.250 0.000 1.097 56 F CA 2.388 60.149 58.000 -0.398 0.000 1.264 56 F CB -0.736 38.025 39.000 -0.398 0.000 1.001 56 F HN 0.362 nan 8.300 nan 0.000 0.479 57 N N -0.474 118.143 118.700 -0.139 0.000 2.331 57 N HA -0.071 4.671 4.740 0.004 0.000 0.180 57 N C 1.652 177.021 175.510 -0.235 0.000 1.019 57 N CA 0.729 53.689 53.050 -0.149 0.000 0.881 57 N CB -0.184 38.269 38.487 -0.058 0.000 0.972 57 N HN 0.352 nan 8.380 nan 0.000 0.435 58 A N -0.505 122.104 122.820 -0.351 0.000 2.063 58 A HA 0.109 4.431 4.320 0.004 0.000 0.211 58 A C 1.757 179.151 177.584 -0.317 0.000 1.177 58 A CA 0.252 52.082 52.037 -0.346 0.000 0.759 58 A CB 0.081 18.773 19.000 -0.513 0.000 0.857 58 A HN 0.387 nan 8.150 nan 0.000 0.468 59 c N -0.283 118.124 118.600 -0.321 0.000 3.230 59 c HA 0.487 5.059 4.570 0.004 0.000 0.300 59 c C 0.661 174.751 174.090 -0.000 0.000 1.292 59 c CA -0.611 55.646 56.329 -0.119 0.000 1.707 59 c CB -0.723 41.713 42.510 -0.125 0.000 2.181 59 c HN 0.395 nan 8.230 nan 0.000 0.655 60 I N 0.000 120.431 120.570 -0.232 0.000 2.984 60 I HA 0.000 4.172 4.170 0.004 0.000 0.288 60 I CA 0.000 61.127 61.300 -0.288 0.000 1.566 60 I CB 0.000 37.637 38.000 -0.604 0.000 1.214 60 I HN 0.000 nan 8.210 nan 0.000 0.494