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 1xt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.903 176.870 0.054 0.000 1.165 1 L CA 0.000 54.861 54.840 0.035 0.000 0.813 1 L CB 0.000 42.080 42.059 0.035 0.000 0.961 2 K N 3.949 124.376 120.400 0.045 0.000 2.397 2 K HA 0.844 5.163 4.320 -0.002 0.000 0.253 2 K C -1.532 175.103 176.600 0.057 0.000 0.932 2 K CA -0.607 55.731 56.287 0.086 0.000 0.795 2 K CB 1.957 34.491 32.500 0.058 0.000 1.159 2 K HN 0.607 nan 8.250 nan 0.000 0.424 3 c N 1.561 120.228 118.600 0.110 0.000 2.634 3 c HA 0.429 4.998 4.570 -0.002 0.000 0.313 3 c C 0.083 174.250 174.090 0.128 0.000 1.198 3 c CA -1.266 55.107 56.329 0.072 0.000 1.605 3 c CB 1.135 43.671 42.510 0.044 0.000 2.196 3 c HN 0.799 nan 8.230 nan 0.000 0.486 4 N N 1.286 120.032 118.700 0.077 0.000 2.399 4 N HA 0.286 5.025 4.740 -0.002 0.000 0.250 4 N C -0.291 175.262 175.510 0.073 0.000 1.272 4 N CA 0.077 53.195 53.050 0.113 0.000 0.928 4 N CB 0.676 39.194 38.487 0.052 0.000 1.158 4 N HN 0.594 nan 8.380 nan 0.000 0.463 5 K N 0.390 120.856 120.400 0.110 0.000 2.245 5 K HA 0.214 4.533 4.320 -0.002 0.000 0.234 5 K C 1.195 177.833 176.600 0.062 0.000 1.021 5 K CA -0.839 55.498 56.287 0.082 0.000 0.898 5 K CB 1.065 33.649 32.500 0.140 0.000 1.163 5 K HN 0.153 nan 8.250 nan 0.000 0.459 6 L N 1.354 122.607 121.223 0.050 0.000 1.997 6 L HA -0.187 4.151 4.340 -0.002 0.000 0.227 6 L C 0.356 177.261 176.870 0.059 0.000 1.087 6 L CA 1.921 56.789 54.840 0.046 0.000 0.797 6 L CB -0.297 41.797 42.059 0.058 0.000 0.902 6 L HN 0.343 nan 8.230 nan 0.000 0.441 7 V N 1.336 121.312 119.914 0.104 0.000 2.439 7 V HA 0.058 4.176 4.120 -0.002 0.000 0.271 7 V C -1.128 174.988 176.094 0.036 0.000 1.040 7 V CA -0.661 61.688 62.300 0.082 0.000 1.002 7 V CB 0.371 32.298 31.823 0.174 0.000 1.000 7 V HN 0.282 nan 8.190 nan 0.000 0.477 8 P HA -0.163 nan 4.420 nan 0.000 0.217 8 P C 1.536 178.786 177.300 -0.084 0.000 1.151 8 P CA 0.924 64.003 63.100 -0.035 0.000 0.849 8 P CB 0.090 31.761 31.700 -0.049 0.000 0.787 9 L N -2.882 118.184 121.223 -0.261 0.000 2.642 9 L HA -0.036 4.302 4.340 -0.002 0.000 0.236 9 L C 0.331 176.833 176.870 -0.614 0.000 1.169 9 L CA 1.376 55.924 54.840 -0.486 0.000 0.851 9 L CB -1.252 40.356 42.059 -0.752 0.000 0.968 9 L HN -0.124 nan 8.230 nan 0.000 0.453 10 F N -2.263 117.745 119.950 0.097 0.000 2.599 10 F HA 0.563 5.089 4.527 -0.001 0.000 0.311 10 F C -0.015 175.875 175.800 0.150 0.000 1.076 10 F CA -1.640 56.400 58.000 0.066 0.000 0.937 10 F CB 1.410 40.400 39.000 -0.016 0.000 1.282 10 F HN -0.095 nan 8.300 nan 0.000 0.460 11 Y N -0.572 119.849 120.300 0.202 0.000 2.728 11 Y HA 0.822 5.371 4.550 -0.002 0.000 0.330 11 Y C -1.496 174.447 175.900 0.072 0.000 1.234 11 Y CA -1.910 56.249 58.100 0.097 0.000 1.070 11 Y CB 1.659 40.154 38.460 0.058 0.000 1.300 11 Y HN 0.602 nan 8.280 nan 0.000 0.467 12 K N -0.654 119.851 120.400 0.176 0.000 2.533 12 K HA 0.712 5.031 4.320 -0.002 0.000 0.272 12 K C -1.659 175.035 176.600 0.155 0.000 0.985 12 K CA -0.927 55.400 56.287 0.066 0.000 0.876 12 K CB 2.094 34.609 32.500 0.025 0.000 1.452 12 K HN 0.661 nan 8.250 nan 0.000 0.439 13 T N 1.425 116.039 114.554 0.100 0.000 2.767 13 T HA 0.246 4.595 4.350 -0.002 0.000 0.288 13 T C -0.090 174.650 174.700 0.068 0.000 0.963 13 T CA -0.486 61.674 62.100 0.099 0.000 1.019 13 T CB 0.217 69.133 68.868 0.080 0.000 0.923 13 T HN 0.557 nan 8.240 nan 0.000 0.468 14 c N 6.746 125.387 118.600 0.068 0.000 2.657 14 c HA 0.264 4.833 4.570 -0.002 0.000 0.420 14 c C -1.086 173.030 174.090 0.043 0.000 1.323 14 c CA -1.147 55.216 56.329 0.057 0.000 1.894 14 c CB -0.668 41.877 42.510 0.058 0.000 2.681 14 c HN 0.664 nan 8.230 nan 0.000 0.613 15 P HA 0.315 nan 4.420 nan 0.000 0.278 15 P C -0.440 176.875 177.300 0.025 0.000 1.238 15 P CA 0.048 63.165 63.100 0.028 0.000 0.794 15 P CB 0.636 32.350 31.700 0.024 0.000 0.955 16 A N 2.055 124.887 122.820 0.020 0.000 2.622 16 A HA 0.258 4.577 4.320 -0.002 0.000 0.235 16 A C 1.486 179.079 177.584 0.015 0.000 1.013 16 A CA 1.296 53.343 52.037 0.016 0.000 0.765 16 A CB -1.516 17.491 19.000 0.012 0.000 0.921 16 A HN 1.014 nan 8.150 nan 0.000 0.506 17 G N 2.021 110.830 108.800 0.014 0.000 4.677 17 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.215 17 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.215 17 G C 0.418 175.328 174.900 0.016 0.000 1.506 17 G CA 0.305 45.411 45.100 0.012 0.000 1.016 17 G HN 1.044 nan 8.290 nan 0.000 0.653 18 K N 2.612 123.025 120.400 0.021 0.000 2.161 18 K HA 0.115 4.434 4.320 -0.002 0.000 0.260 18 K C 0.183 176.806 176.600 0.037 0.000 1.158 18 K CA 0.833 57.138 56.287 0.030 0.000 1.172 18 K CB -0.441 32.084 32.500 0.043 0.000 0.917 18 K HN 0.676 nan 8.250 nan 0.000 0.410 19 N N 3.617 122.336 118.700 0.032 0.000 2.671 19 N HA 0.207 4.946 4.740 -0.002 0.000 0.303 19 N C -0.770 174.765 175.510 0.041 0.000 1.351 19 N CA -0.338 52.732 53.050 0.033 0.000 0.991 19 N CB 0.393 38.894 38.487 0.023 0.000 1.307 19 N HN 0.269 nan 8.380 nan 0.000 0.512 20 L N -0.995 120.264 121.223 0.059 0.000 2.622 20 L HA 0.511 4.850 4.340 -0.002 0.000 0.258 20 L C -1.218 175.717 176.870 0.109 0.000 0.996 20 L CA -1.037 53.849 54.840 0.076 0.000 0.858 20 L CB 2.272 44.377 42.059 0.076 0.000 1.449 20 L HN 0.143 nan 8.230 nan 0.000 0.411 21 c N 1.283 119.946 118.600 0.104 0.000 2.379 21 c HA 0.713 5.282 4.570 -0.002 0.000 0.323 21 c C -0.539 173.638 174.090 0.146 0.000 1.262 21 c CA -0.752 55.631 56.329 0.090 0.000 1.581 21 c CB 0.706 43.239 42.510 0.037 0.000 2.221 21 c HN 0.614 nan 8.230 nan 0.000 0.497 22 Y N 0.637 120.981 120.300 0.073 0.000 2.602 22 Y HA 0.811 5.360 4.550 -0.002 0.000 0.342 22 Y C -0.647 175.325 175.900 0.120 0.000 1.029 22 Y CA -1.250 56.909 58.100 0.099 0.000 1.080 22 Y CB 1.073 39.596 38.460 0.105 0.000 1.284 22 Y HN 0.594 nan 8.280 nan 0.000 0.485 23 K N 3.212 123.766 120.400 0.258 0.000 2.375 23 K HA 0.616 4.935 4.320 -0.002 0.000 0.249 23 K C -1.903 174.869 176.600 0.287 0.000 0.942 23 K CA -1.150 55.239 56.287 0.169 0.000 0.806 23 K CB 2.117 34.737 32.500 0.200 0.000 1.227 23 K HN 1.028 nan 8.250 nan 0.000 0.430 24 M N 5.381 125.093 119.600 0.186 0.000 2.183 24 M HA 0.402 4.881 4.480 -0.002 0.000 0.277 24 M C -1.928 174.346 176.300 -0.044 0.000 0.995 24 M CA -0.687 54.571 55.300 -0.071 0.000 0.969 24 M CB 0.931 33.547 32.600 0.027 0.000 1.659 24 M HN 0.589 nan 8.290 nan 0.000 0.462 25 F N 2.288 122.171 119.950 -0.110 0.000 2.643 25 F HA 0.745 5.271 4.527 -0.001 0.000 0.314 25 F C -1.288 174.455 175.800 -0.095 0.000 1.096 25 F CA -1.375 56.581 58.000 -0.075 0.000 0.953 25 F CB 1.104 40.078 39.000 -0.043 0.000 1.345 25 F HN 0.305 nan 8.300 nan 0.000 0.468 26 M N 2.120 121.835 119.600 0.191 0.000 2.241 26 M HA 0.185 4.664 4.480 -0.002 0.000 0.335 26 M C 1.349 177.809 176.300 0.267 0.000 1.122 26 M CA -0.442 54.919 55.300 0.100 0.000 1.164 26 M CB 1.591 34.235 32.600 0.074 0.000 1.459 26 M HN 0.880 nan 8.290 nan 0.000 0.461 27 V N 2.571 122.568 119.914 0.139 0.000 2.407 27 V HA -0.217 3.901 4.120 -0.002 0.000 0.248 27 V C 2.114 178.290 176.094 0.136 0.000 1.055 27 V CA 2.455 64.863 62.300 0.180 0.000 1.049 27 V CB -0.354 31.519 31.823 0.084 0.000 0.662 27 V HN 0.998 nan 8.190 nan 0.000 0.455 28 A N 0.202 123.074 122.820 0.087 0.000 1.859 28 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 28 A C 1.730 179.338 177.584 0.040 0.000 1.198 28 A CA 2.367 54.434 52.037 0.051 0.000 0.629 28 A CB -1.085 17.937 19.000 0.037 0.000 0.830 28 A HN 0.819 nan 8.150 nan 0.000 0.446 29 T N -2.819 111.766 114.554 0.053 0.000 3.145 29 T HA 0.496 4.845 4.350 -0.002 0.000 0.362 29 T C -1.589 173.097 174.700 -0.023 0.000 1.340 29 T CA -1.320 60.786 62.100 0.010 0.000 1.069 29 T CB 1.600 70.477 68.868 0.015 0.000 1.129 29 T HN 0.276 nan 8.240 nan 0.000 0.585 30 P HA 0.030 nan 4.420 nan 0.000 0.220 30 P C 0.989 177.871 177.300 -0.698 0.000 1.152 30 P CA 0.658 63.375 63.100 -0.638 0.000 0.812 30 P CB 0.341 31.760 31.700 -0.469 0.000 0.792 31 K N -0.211 119.992 120.400 -0.327 0.000 2.444 31 K HA 0.148 4.467 4.320 -0.002 0.000 0.193 31 K C 0.164 176.682 176.600 -0.138 0.000 1.024 31 K CA 0.076 56.224 56.287 -0.232 0.000 1.077 31 K CB -0.373 32.038 32.500 -0.149 0.000 0.833 31 K HN -0.032 nan 8.250 nan 0.000 0.517 32 V N 4.198 124.052 119.914 -0.101 0.000 2.217 32 V HA 0.233 4.352 4.120 -0.002 0.000 0.264 32 V C -2.271 173.848 176.094 0.042 0.000 1.107 32 V CA -1.868 60.419 62.300 -0.021 0.000 0.913 32 V CB 0.329 32.151 31.823 -0.002 0.000 1.153 32 V HN 0.096 nan 8.190 nan 0.000 0.469 33 P HA 0.096 nan 4.420 nan 0.000 0.269 33 P C 0.486 177.840 177.300 0.090 0.000 1.209 33 P CA 0.323 63.494 63.100 0.119 0.000 0.776 33 P CB 1.923 33.673 31.700 0.083 0.000 0.876 34 V N -1.945 118.030 119.914 0.101 0.000 3.398 34 V HA 0.435 4.553 4.120 -0.002 0.000 0.298 34 V C 0.249 176.390 176.094 0.078 0.000 1.496 34 V CA 0.332 62.676 62.300 0.074 0.000 1.044 34 V CB -0.101 31.761 31.823 0.065 0.000 0.880 34 V HN 0.345 nan 8.190 nan 0.000 0.443 35 K N 1.271 121.725 120.400 0.090 0.000 2.550 35 K HA 0.644 4.963 4.320 -0.002 0.000 0.252 35 K C -1.449 175.147 176.600 -0.006 0.000 0.943 35 K CA -0.324 56.030 56.287 0.113 0.000 0.806 35 K CB 3.276 35.926 32.500 0.249 0.000 1.289 35 K HN 0.292 nan 8.250 nan 0.000 0.435 36 R N 0.464 120.886 120.500 -0.130 0.000 2.626 36 R HA 0.723 5.062 4.340 -0.002 0.000 0.274 36 R C -0.438 175.620 176.300 -0.404 0.000 1.031 36 R CA -0.778 55.106 56.100 -0.360 0.000 0.898 36 R CB 2.290 32.504 30.300 -0.143 0.000 1.222 36 R HN 0.892 nan 8.270 nan 0.000 0.455 37 G N 0.673 109.104 108.800 -0.614 0.000 2.367 37 G HA2 0.155 4.114 3.960 -0.002 0.000 0.272 37 G HA3 0.155 4.114 3.960 -0.002 0.000 0.272 37 G C -1.328 173.535 174.900 -0.062 0.000 1.271 37 G CA -0.698 44.267 45.100 -0.225 0.000 0.893 37 G HN 0.622 nan 8.290 nan 0.000 0.485 38 c N -0.616 118.076 118.600 0.154 0.000 2.351 38 c HA 0.935 5.504 4.570 -0.002 0.000 0.359 38 c C 0.106 174.374 174.090 0.296 0.000 1.193 38 c CA 0.041 56.489 56.329 0.197 0.000 2.270 38 c CB 0.691 43.271 42.510 0.118 0.000 2.369 38 c HN 0.910 nan 8.230 nan 0.000 0.553 39 I N 0.475 121.163 120.570 0.196 0.000 2.897 39 I HA 0.310 4.479 4.170 -0.002 0.000 0.299 39 I C 0.024 176.162 176.117 0.035 0.000 1.527 39 I CA -0.172 61.180 61.300 0.086 0.000 0.979 39 I CB 1.568 39.573 38.000 0.008 0.000 1.360 39 I HN 0.800 nan 8.210 nan 0.000 0.495 40 D N 3.710 124.103 120.400 -0.013 0.000 2.146 40 D HA 0.053 4.692 4.640 -0.002 0.000 0.209 40 D C 0.455 176.738 176.300 -0.028 0.000 0.973 40 D CA 1.111 55.102 54.000 -0.015 0.000 0.860 40 D CB -0.045 40.740 40.800 -0.025 0.000 1.015 40 D HN 0.217 nan 8.370 nan 0.000 0.465 41 V N 0.777 120.654 119.914 -0.062 0.000 2.487 41 V HA 0.318 4.437 4.120 -0.002 0.000 0.298 41 V C -0.515 175.506 176.094 -0.121 0.000 1.028 41 V CA -1.270 60.987 62.300 -0.071 0.000 0.860 41 V CB 1.307 33.086 31.823 -0.072 0.000 0.991 41 V HN 0.499 nan 8.190 nan 0.000 0.427 42 c N 9.632 128.177 118.600 -0.092 0.000 2.523 42 c HA 0.247 4.816 4.570 -0.002 0.000 0.406 42 c C -1.821 172.126 174.090 -0.239 0.000 1.449 42 c CA -0.615 55.637 56.329 -0.128 0.000 1.588 42 c CB -0.323 42.170 42.510 -0.030 0.000 2.514 42 c HN 0.846 nan 8.230 nan 0.000 0.606 43 P HA 0.090 nan 4.420 nan 0.000 0.267 43 P C -0.653 176.417 177.300 -0.383 0.000 1.200 43 P CA 0.214 62.894 63.100 -0.700 0.000 0.772 43 P CB 0.384 31.053 31.700 -1.720 0.000 0.855 44 K N 1.757 122.034 120.400 -0.205 0.000 2.412 44 K HA 0.156 4.474 4.320 -0.002 0.000 0.281 44 K C 0.139 176.808 176.600 0.115 0.000 1.027 44 K CA 0.350 56.617 56.287 -0.034 0.000 0.989 44 K CB -0.022 32.459 32.500 -0.032 0.000 0.935 44 K HN 0.366 nan 8.250 nan 0.000 0.475 45 S N 1.616 117.392 115.700 0.128 0.000 2.513 45 S HA 0.134 4.603 4.470 -0.002 0.000 0.276 45 S C 1.028 175.659 174.600 0.052 0.000 1.254 45 S CA -0.608 57.668 58.200 0.126 0.000 1.053 45 S CB 0.926 64.161 63.200 0.058 0.000 0.958 45 S HN 0.682 nan 8.310 nan 0.000 0.491 46 S N 3.261 118.978 115.700 0.029 0.000 2.713 46 S HA 0.397 4.866 4.470 -0.002 0.000 0.213 46 S C 1.046 175.642 174.600 -0.006 0.000 1.176 46 S CA -0.532 57.674 58.200 0.011 0.000 1.256 46 S CB -0.406 62.800 63.200 0.010 0.000 0.951 46 S HN 0.451 nan 8.310 nan 0.000 0.506 47 L N -0.206 121.011 121.223 -0.009 0.000 2.276 47 L HA 0.483 4.822 4.340 -0.002 0.000 0.194 47 L C 2.072 178.934 176.870 -0.014 0.000 1.099 47 L CA 1.002 55.838 54.840 -0.006 0.000 0.800 47 L CB -0.618 41.441 42.059 0.000 0.000 0.994 47 L HN 0.668 nan 8.230 nan 0.000 0.475 48 L N -0.477 120.734 121.223 -0.020 0.000 2.492 48 L HA 0.135 4.474 4.340 -0.002 0.000 0.223 48 L C -0.261 176.569 176.870 -0.067 0.000 1.132 48 L CA -0.206 54.620 54.840 -0.022 0.000 0.850 48 L CB 0.176 42.228 42.059 -0.012 0.000 0.966 48 L HN -0.024 nan 8.230 nan 0.000 0.454 49 V N 0.763 120.608 119.914 -0.115 0.000 2.409 49 V HA 0.362 4.481 4.120 -0.002 0.000 0.291 49 V C -0.158 175.720 176.094 -0.361 0.000 1.020 49 V CA -0.827 61.325 62.300 -0.246 0.000 0.848 49 V CB 1.666 33.364 31.823 -0.208 0.000 0.990 49 V HN 0.000 nan 8.190 nan 0.000 0.430 50 K N 3.427 123.447 120.400 -0.634 0.000 2.203 50 K HA 0.625 4.944 4.320 -0.002 0.000 0.251 50 K C -1.463 174.613 176.600 -0.872 0.000 0.944 50 K CA -0.630 55.242 56.287 -0.691 0.000 0.829 50 K CB 2.294 34.300 32.500 -0.823 0.000 1.125 50 K HN 0.540 nan 8.250 nan 0.000 0.430 51 Y N 0.082 120.221 120.300 -0.268 0.000 2.350 51 Y HA 0.344 4.893 4.550 -0.002 0.000 0.338 51 Y C -0.232 175.649 175.900 -0.032 0.000 0.961 51 Y CA -0.806 57.216 58.100 -0.129 0.000 1.100 51 Y CB 1.937 40.341 38.460 -0.094 0.000 1.179 51 Y HN 0.093 nan 8.280 nan 0.000 0.454 52 V N 3.567 123.604 119.914 0.205 0.000 2.540 52 V HA 0.550 4.669 4.120 -0.002 0.000 0.302 52 V C -0.662 175.563 176.094 0.219 0.000 1.035 52 V CA -0.746 61.676 62.300 0.203 0.000 0.873 52 V CB 1.545 33.513 31.823 0.243 0.000 0.992 52 V HN 0.891 nan 8.190 nan 0.000 0.428 53 c N 4.027 122.725 118.600 0.164 0.000 2.712 53 c HA 0.890 5.458 4.570 -0.002 0.000 0.308 53 c C 0.125 174.275 174.090 0.100 0.000 1.201 53 c CA -0.930 55.489 56.329 0.150 0.000 1.554 53 c CB 0.887 43.476 42.510 0.131 0.000 2.117 53 c HN 1.132 nan 8.230 nan 0.000 0.480 54 c N 0.892 119.544 118.600 0.086 0.000 3.236 54 c HA 0.683 5.252 4.570 -0.002 0.000 0.312 54 c C 0.261 174.381 174.090 0.049 0.000 1.374 54 c CA -0.698 55.665 56.329 0.058 0.000 1.455 54 c CB 1.106 43.644 42.510 0.047 0.000 1.834 54 c HN 1.009 nan 8.230 nan 0.000 0.460 55 N N -0.558 118.163 118.700 0.034 0.000 2.200 55 N HA 0.156 4.895 4.740 -0.002 0.000 0.224 55 N C -0.198 175.323 175.510 0.018 0.000 1.179 55 N CA -0.220 52.847 53.050 0.028 0.000 0.877 55 N CB 0.497 38.999 38.487 0.024 0.000 1.072 55 N HN 0.689 nan 8.380 nan 0.000 0.519 56 T N 0.559 115.121 114.554 0.013 0.000 2.944 56 T HA 0.179 4.528 4.350 -0.002 0.000 0.284 56 T C -0.708 173.988 174.700 -0.007 0.000 1.010 56 T CA -0.367 61.734 62.100 0.001 0.000 1.025 56 T CB 1.500 70.366 68.868 -0.004 0.000 1.079 56 T HN 0.022 nan 8.240 nan 0.000 0.516 57 D N 1.646 122.032 120.400 -0.023 0.000 2.383 57 D HA 0.256 4.895 4.640 -0.002 0.000 0.252 57 D C -0.011 176.248 176.300 -0.067 0.000 1.166 57 D CA 0.101 54.074 54.000 -0.046 0.000 0.879 57 D CB 0.223 40.983 40.800 -0.067 0.000 1.164 57 D HN 0.383 nan 8.370 nan 0.000 0.462 58 R N 1.946 122.405 120.500 -0.068 0.000 3.079 58 R HA -0.198 4.141 4.340 -0.002 0.000 0.254 58 R C 0.189 176.461 176.300 -0.046 0.000 0.900 58 R CA 0.397 56.454 56.100 -0.072 0.000 0.641 58 R CB -2.431 27.781 30.300 -0.148 0.000 1.307 58 R HN 0.728 nan 8.270 nan 0.000 0.477 59 c N -2.504 116.083 118.600 -0.021 0.000 3.294 59 c HA 0.117 4.686 4.570 -0.002 0.000 0.441 59 c C 1.387 175.479 174.090 0.004 0.000 1.364 59 c CA -0.075 56.248 56.329 -0.008 0.000 2.059 59 c CB -0.386 42.125 42.510 0.002 0.000 2.925 59 c HN 0.746 nan 8.230 nan 0.000 0.633 60 N N 0.000 118.702 118.700 0.003 0.000 1.763 60 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 60 N CA 0.000 53.053 53.050 0.005 0.000 0.885 60 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667