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 3ci7_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPAFcLEPPY AGPGKARIIR YFYNAAAGAA QAFVYGGARA KRNNFASAAD DATA SEQUENCE ALAAcAAA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.200 176.300 -0.167 0.000 0.893 1 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 1 R CB 0.000 30.219 30.300 -0.134 0.000 0.687 2 P HA 0.109 nan 4.420 nan 0.000 0.266 2 P C 0.191 177.319 177.300 -0.288 0.000 1.195 2 P CA 0.173 63.112 63.100 -0.268 0.000 0.768 2 P CB 1.046 32.455 31.700 -0.484 0.000 0.838 3 A N 3.112 125.867 122.820 -0.108 0.000 1.978 3 A HA -0.199 4.055 4.320 -0.111 0.000 0.220 3 A C 1.738 179.318 177.584 -0.008 0.000 1.170 3 A CA 1.616 53.630 52.037 -0.038 0.000 0.636 3 A CB -1.424 17.591 19.000 0.026 0.000 0.810 3 A HN 0.719 nan 8.150 nan 0.000 0.448 4 F N -0.515 119.468 119.950 0.055 0.000 2.269 4 F HA -0.152 4.309 4.527 -0.110 0.000 0.301 4 F C 1.933 177.806 175.800 0.122 0.000 1.082 4 F CA 0.503 58.543 58.000 0.067 0.000 1.360 4 F CB -1.635 37.399 39.000 0.056 0.000 1.041 4 F HN 0.153 nan 8.300 nan 0.000 0.512 5 c N 1.461 119.845 118.600 -0.360 0.000 2.430 5 c HA -0.009 4.495 4.570 -0.111 0.000 0.288 5 c C 2.540 176.741 174.090 0.184 0.000 1.448 5 c CA 0.581 56.858 56.329 -0.086 0.000 1.784 5 c CB -1.724 40.620 42.510 -0.276 0.000 1.776 5 c HN 0.599 nan 8.230 nan 0.000 0.547 6 L N 0.007 121.297 121.223 0.112 0.000 2.607 6 L HA 0.162 4.436 4.340 -0.111 0.000 0.228 6 L C 1.008 177.948 176.870 0.115 0.000 1.123 6 L CA 0.219 55.130 54.840 0.118 0.000 0.890 6 L CB -0.342 41.757 42.059 0.067 0.000 1.103 6 L HN 0.364 nan 8.230 nan 0.000 0.468 7 E N 2.146 122.429 120.200 0.138 0.000 2.316 7 E HA 0.174 4.458 4.350 -0.111 0.000 0.275 7 E C -2.153 174.484 176.600 0.061 0.000 1.029 7 E CA -2.003 54.453 56.400 0.094 0.000 0.871 7 E CB 0.991 30.756 29.700 0.109 0.000 1.022 7 E HN -0.075 nan 8.360 nan 0.000 0.418 8 P HA 0.061 nan 4.420 nan 0.000 0.269 8 P C -2.515 174.624 177.300 -0.269 0.000 1.215 8 P CA -0.951 62.065 63.100 -0.140 0.000 0.780 8 P CB -0.026 31.605 31.700 -0.115 0.000 0.898 9 P HA 0.075 nan 4.420 nan 0.000 0.276 9 P C -1.402 175.584 177.300 -0.523 0.000 1.230 9 P CA 0.095 62.621 63.100 -0.956 0.000 0.776 9 P CB 0.299 30.762 31.700 -2.061 0.000 0.888 10 Y N 2.534 122.595 120.300 -0.399 0.000 2.356 10 Y HA 0.476 4.969 4.550 -0.095 0.000 0.334 10 Y C 1.195 177.222 175.900 0.212 0.000 0.958 10 Y CA -0.626 57.430 58.100 -0.073 0.000 1.196 10 Y CB 1.264 39.709 38.460 -0.025 0.000 1.137 10 Y HN 0.527 nan 8.280 nan 0.000 0.485 11 A N 4.484 127.222 122.820 -0.136 0.000 1.933 11 A HA 0.312 4.566 4.320 -0.111 0.000 0.218 11 A C 1.473 178.914 177.584 -0.239 0.000 1.175 11 A CA 1.352 53.382 52.037 -0.010 0.000 0.628 11 A CB -1.320 17.640 19.000 -0.067 0.000 0.814 11 A HN 1.675 nan 8.150 nan 0.000 0.444 12 G N -1.464 106.791 108.800 -0.908 0.000 2.828 12 G HA2 -0.112 3.782 3.960 -0.111 0.000 0.463 12 G HA3 -0.112 3.782 3.960 -0.111 0.000 0.463 12 G C -1.316 173.406 174.900 -0.298 0.000 1.394 12 G CA -0.079 44.603 45.100 -0.695 0.000 0.862 12 G HN 0.412 nan 8.290 nan 0.000 0.540 13 P HA 0.240 nan 4.420 nan 0.000 0.255 13 P C 1.165 178.405 177.300 -0.099 0.000 1.248 13 P CA 1.188 64.235 63.100 -0.087 0.000 0.807 13 P CB 0.230 31.919 31.700 -0.018 0.000 1.150 14 G N 0.146 108.860 108.800 -0.144 0.000 2.569 14 G HA2 0.140 4.034 3.960 -0.111 0.000 0.249 14 G HA3 0.140 4.034 3.960 -0.111 0.000 0.249 14 G C 0.778 175.583 174.900 -0.159 0.000 1.216 14 G CA -0.361 44.644 45.100 -0.158 0.000 0.845 14 G HN -0.120 nan 8.290 nan 0.000 0.568 15 K N 0.351 120.675 120.400 -0.127 0.000 2.404 15 K HA 0.435 4.688 4.320 -0.111 0.000 0.194 15 K C 1.430 177.960 176.600 -0.117 0.000 1.023 15 K CA 0.224 56.447 56.287 -0.106 0.000 1.094 15 K CB 0.167 32.623 32.500 -0.074 0.000 0.841 15 K HN 0.860 nan 8.250 nan 0.000 0.523 16 A N 1.388 124.115 122.820 -0.156 0.000 2.366 16 A HA 0.404 4.658 4.320 -0.111 0.000 0.250 16 A C 0.281 177.775 177.584 -0.149 0.000 1.099 16 A CA -0.006 51.942 52.037 -0.149 0.000 0.794 16 A CB 0.133 19.024 19.000 -0.182 0.000 1.056 16 A HN 0.455 nan 8.150 nan 0.000 0.499 17 R N 0.331 120.764 120.500 -0.111 0.000 2.651 17 R HA 0.370 4.643 4.340 -0.111 0.000 0.282 17 R C -1.374 174.878 176.300 -0.080 0.000 1.565 17 R CA 0.119 56.164 56.100 -0.092 0.000 1.661 17 R CB 0.531 30.792 30.300 -0.064 0.000 1.189 17 R HN 0.635 nan 8.270 nan 0.000 0.621 18 I N 2.407 122.920 120.570 -0.094 0.000 2.359 18 I HA 0.313 4.417 4.170 -0.111 0.000 0.294 18 I C 0.333 176.388 176.117 -0.104 0.000 0.987 18 I CA -0.956 60.309 61.300 -0.057 0.000 1.225 18 I CB 1.501 39.507 38.000 0.010 0.000 1.366 18 I HN 0.167 nan 8.210 nan 0.000 0.466 19 I N 6.576 127.084 120.570 -0.104 0.000 2.452 19 I HA 0.256 4.360 4.170 -0.111 0.000 0.287 19 I C 0.429 176.394 176.117 -0.253 0.000 1.079 19 I CA 0.082 61.260 61.300 -0.204 0.000 1.387 19 I CB 0.012 37.940 38.000 -0.121 0.000 1.404 19 I HN 0.551 nan 8.210 nan 0.000 0.522 20 R N 5.368 125.548 120.500 -0.533 0.000 2.930 20 R HA 0.577 4.850 4.340 -0.111 0.000 0.257 20 R C -1.358 174.681 176.300 -0.434 0.000 1.107 20 R CA -0.927 54.930 56.100 -0.404 0.000 0.999 20 R CB 1.857 31.843 30.300 -0.523 0.000 1.209 20 R HN 0.305 nan 8.270 nan 0.000 0.486 21 Y N 0.310 120.796 120.300 0.311 0.000 2.446 21 Y HA 0.484 4.971 4.550 -0.105 0.000 0.345 21 Y C -0.063 176.326 175.900 0.814 0.000 0.984 21 Y CA -0.904 57.505 58.100 0.516 0.000 1.058 21 Y CB 1.630 40.267 38.460 0.294 0.000 1.220 21 Y HN 0.502 nan 8.280 nan 0.000 0.455 22 F N 0.096 120.417 119.950 0.619 0.000 2.588 22 F HA 0.586 5.047 4.527 -0.110 0.000 0.314 22 F C -1.632 174.386 175.800 0.363 0.000 1.069 22 F CA -1.836 56.446 58.000 0.471 0.000 0.931 22 F CB 1.179 40.257 39.000 0.130 0.000 1.260 22 F HN 0.476 nan 8.300 nan 0.000 0.465 23 Y N 3.322 123.704 120.300 0.138 0.000 2.436 23 Y HA 0.232 4.715 4.550 -0.112 0.000 0.343 23 Y C -0.014 175.799 175.900 -0.145 0.000 1.008 23 Y CA -0.312 57.732 58.100 -0.094 0.000 1.241 23 Y CB 0.287 38.750 38.460 0.004 0.000 1.153 23 Y HN 0.756 nan 8.280 nan 0.000 0.521 24 N N 5.276 123.469 118.700 -0.845 0.000 2.521 24 N HA 0.160 4.834 4.740 -0.111 0.000 0.236 24 N C 0.363 175.427 175.510 -0.744 0.000 1.067 24 N CA 0.356 53.072 53.050 -0.557 0.000 0.939 24 N CB 1.169 39.361 38.487 -0.491 0.000 1.201 24 N HN 0.862 nan 8.380 nan 0.000 0.511 25 A N 3.583 126.110 122.820 -0.488 0.000 2.015 25 A HA -0.022 4.232 4.320 -0.111 0.000 0.219 25 A C 2.017 179.487 177.584 -0.190 0.000 1.163 25 A CA 1.577 53.406 52.037 -0.346 0.000 0.646 25 A CB -0.521 18.503 19.000 0.041 0.000 0.806 25 A HN 0.694 nan 8.150 nan 0.000 0.448 26 A N -0.443 122.296 122.820 -0.134 0.000 1.969 26 A HA 0.256 4.510 4.320 -0.111 0.000 0.218 26 A C 2.287 179.813 177.584 -0.097 0.000 1.169 26 A CA 1.773 53.765 52.037 -0.076 0.000 0.635 26 A CB -0.578 18.399 19.000 -0.038 0.000 0.810 26 A HN 1.000 nan 8.150 nan 0.000 0.445 27 A N -2.083 120.641 122.820 -0.160 0.000 2.147 27 A HA 0.431 4.684 4.320 -0.111 0.000 0.211 27 A C 1.787 179.275 177.584 -0.160 0.000 1.160 27 A CA 1.158 53.111 52.037 -0.140 0.000 0.781 27 A CB -0.684 18.230 19.000 -0.144 0.000 0.842 27 A HN 1.839 nan 8.150 nan 0.000 0.475 28 G N -1.539 107.101 108.800 -0.266 0.000 2.198 28 G HA2 0.140 4.033 3.960 -0.111 0.000 0.260 28 G HA3 0.140 4.033 3.960 -0.111 0.000 0.260 28 G C 0.214 175.018 174.900 -0.159 0.000 1.025 28 G CA 0.563 45.554 45.100 -0.181 0.000 0.769 28 G HN 1.676 nan 8.290 nan 0.000 0.507 29 A N -0.947 121.670 122.820 -0.338 0.000 2.401 29 A HA 1.029 5.282 4.320 -0.111 0.000 0.310 29 A C 0.169 177.598 177.584 -0.259 0.000 1.075 29 A CA 0.298 52.220 52.037 -0.192 0.000 0.746 29 A CB 1.658 20.568 19.000 -0.149 0.000 1.277 29 A HN 2.030 nan 8.150 nan 0.000 0.425 30 A N 1.442 124.211 122.820 -0.085 0.000 2.289 30 A HA 0.641 4.894 4.320 -0.111 0.000 0.298 30 A C -0.121 177.464 177.584 0.000 0.000 1.208 30 A CA -0.263 51.739 52.037 -0.057 0.000 0.845 30 A CB 0.185 19.204 19.000 0.032 0.000 1.125 30 A HN 0.814 nan 8.150 nan 0.000 0.517 31 Q N 0.754 120.499 119.800 -0.092 0.000 2.451 31 Q HA 0.658 4.932 4.340 -0.111 0.000 0.281 31 Q C -0.407 175.736 176.000 0.238 0.000 1.099 31 Q CA -0.965 54.866 55.803 0.045 0.000 0.806 31 Q CB 2.366 31.025 28.738 -0.132 0.000 1.419 31 Q HN 0.893 nan 8.270 nan 0.000 0.427 32 A N 1.393 124.296 122.820 0.137 0.000 2.351 32 A HA 0.725 4.979 4.320 -0.111 0.000 0.257 32 A C -0.709 177.017 177.584 0.237 0.000 1.087 32 A CA -0.028 51.920 52.037 -0.149 0.000 0.798 32 A CB -0.027 18.837 19.000 -0.227 0.000 1.033 32 A HN 0.614 nan 8.150 nan 0.000 0.488 33 F N -0.529 119.387 119.950 -0.056 0.000 2.686 33 F HA 0.638 5.102 4.527 -0.105 0.000 0.311 33 F C -1.223 174.563 175.800 -0.024 0.000 1.128 33 F CA -1.277 56.723 58.000 -0.001 0.000 0.946 33 F CB 1.111 40.107 39.000 -0.006 0.000 1.336 33 F HN 0.309 nan 8.300 nan 0.000 0.457 34 V N 3.081 122.977 119.914 -0.029 0.000 2.383 34 V HA 0.233 4.287 4.120 -0.111 0.000 0.275 34 V C -1.009 175.043 176.094 -0.069 0.000 1.036 34 V CA -0.486 61.742 62.300 -0.121 0.000 0.889 34 V CB 0.660 32.461 31.823 -0.038 0.000 0.985 34 V HN 0.743 nan 8.190 nan 0.000 0.459 35 Y N 3.419 123.517 120.300 -0.338 0.000 2.360 35 Y HA 0.644 5.176 4.550 -0.031 0.000 0.337 35 Y C 1.090 176.919 175.900 -0.118 0.000 1.039 35 Y CA -0.956 57.024 58.100 -0.200 0.000 1.109 35 Y CB 2.052 40.339 38.460 -0.287 0.000 1.201 35 Y HN 0.598 nan 8.280 nan 0.000 0.458 36 G N 1.904 110.331 108.800 -0.622 0.000 2.985 36 G HA2 0.317 4.210 3.960 -0.111 0.000 0.209 36 G HA3 0.317 4.210 3.960 -0.111 0.000 0.209 36 G C 1.045 175.516 174.900 -0.715 0.000 1.165 36 G CA 0.262 45.039 45.100 -0.539 0.000 0.776 36 G HN 1.656 nan 8.290 nan 0.000 0.541 37 G N -1.538 106.391 108.800 -1.451 0.000 2.217 37 G HA2 0.160 4.054 3.960 -0.111 0.000 0.246 37 G HA3 0.160 4.054 3.960 -0.111 0.000 0.246 37 G C 0.329 175.002 174.900 -0.378 0.000 0.990 37 G CA 0.325 44.963 45.100 -0.770 0.000 0.627 37 G HN 1.510 nan 8.290 nan 0.000 0.522 38 A N -0.621 122.000 122.820 -0.331 0.000 2.386 38 A HA 0.833 5.086 4.320 -0.111 0.000 0.311 38 A C 0.867 178.580 177.584 0.215 0.000 1.068 38 A CA 0.744 52.785 52.037 0.008 0.000 0.743 38 A CB 1.248 20.229 19.000 -0.031 0.000 1.258 38 A HN 1.790 nan 8.150 nan 0.000 0.429 39 R N -1.381 119.257 120.500 0.230 0.000 3.423 39 R HA -0.144 4.129 4.340 -0.111 0.000 0.271 39 R C 0.568 177.080 176.300 0.354 0.000 1.093 39 R CA 0.959 57.211 56.100 0.252 0.000 0.730 39 R CB -3.045 27.415 30.300 0.266 0.000 1.190 39 R HN 2.400 nan 8.270 nan 0.000 0.437 40 A N 0.489 123.498 122.820 0.316 0.000 2.565 40 A HA 0.346 4.600 4.320 -0.111 0.000 0.237 40 A C 0.889 178.497 177.584 0.041 0.000 1.053 40 A CA 0.535 52.648 52.037 0.126 0.000 0.755 40 A CB 0.313 19.230 19.000 -0.139 0.000 0.980 40 A HN 0.539 nan 8.150 nan 0.000 0.506 41 K N 0.890 121.308 120.400 0.031 0.000 2.419 41 K HA 0.362 4.615 4.320 -0.111 0.000 0.246 41 K C 1.032 177.543 176.600 -0.148 0.000 1.037 41 K CA -0.810 55.428 56.287 -0.082 0.000 0.982 41 K CB 0.833 33.264 32.500 -0.114 0.000 1.283 41 K HN 0.675 nan 8.250 nan 0.000 0.500 42 R N 0.407 120.803 120.500 -0.174 0.000 2.119 42 R HA -0.029 4.244 4.340 -0.111 0.000 0.222 42 R C 0.665 176.790 176.300 -0.291 0.000 1.088 42 R CA 0.639 56.527 56.100 -0.353 0.000 0.984 42 R CB -0.093 29.938 30.300 -0.449 0.000 0.884 42 R HN 0.331 nan 8.270 nan 0.000 0.447 43 N N 1.865 120.588 118.700 0.039 0.000 3.188 43 N HA -0.011 4.662 4.740 -0.111 0.000 0.279 43 N C -1.488 174.146 175.510 0.206 0.000 1.213 43 N CA 0.060 53.296 53.050 0.309 0.000 1.138 43 N CB -0.117 38.615 38.487 0.409 0.000 1.417 43 N HN 0.072 nan 8.380 nan 0.000 0.526 44 N N 2.691 121.330 118.700 -0.102 0.000 2.616 44 N HA 0.217 4.891 4.740 -0.111 0.000 0.281 44 N C -1.938 173.363 175.510 -0.349 0.000 1.145 44 N CA -0.203 52.870 53.050 0.037 0.000 0.919 44 N CB 0.201 38.647 38.487 -0.067 0.000 1.509 44 N HN -0.017 nan 8.380 nan 0.000 0.537 45 F N 0.854 120.959 119.950 0.259 0.000 2.588 45 F HA 0.638 5.100 4.527 -0.109 0.000 0.314 45 F C 1.348 177.276 175.800 0.213 0.000 1.069 45 F CA -0.774 57.343 58.000 0.196 0.000 0.931 45 F CB 1.750 40.879 39.000 0.215 0.000 1.260 45 F HN 0.504 nan 8.300 nan 0.000 0.465 46 A N 0.582 123.596 122.820 0.324 0.000 2.066 46 A HA 0.207 4.460 4.320 -0.111 0.000 0.218 46 A C 0.634 178.378 177.584 0.267 0.000 1.157 46 A CA 1.306 53.488 52.037 0.242 0.000 0.670 46 A CB -0.476 18.612 19.000 0.146 0.000 0.804 46 A HN 0.666 nan 8.150 nan 0.000 0.453 47 S N -3.914 111.894 115.700 0.181 0.000 2.579 47 S HA 0.656 5.060 4.470 -0.111 0.000 0.272 47 S C 0.722 175.076 174.600 -0.409 0.000 1.141 47 S CA -0.024 58.048 58.200 -0.214 0.000 0.843 47 S CB 1.316 64.429 63.200 -0.145 0.000 1.122 47 S HN 0.921 nan 8.310 nan 0.000 0.468 48 A N 1.624 123.880 122.820 -0.941 0.000 1.908 48 A HA 0.181 4.434 4.320 -0.111 0.000 0.218 48 A C 2.331 179.765 177.584 -0.250 0.000 1.181 48 A CA 2.182 53.918 52.037 -0.502 0.000 0.627 48 A CB -1.658 17.052 19.000 -0.484 0.000 0.818 48 A HN 1.615 nan 8.150 nan 0.000 0.445 49 A N -0.087 122.596 122.820 -0.227 0.000 1.933 49 A HA -0.193 4.060 4.320 -0.111 0.000 0.218 49 A C 1.765 179.256 177.584 -0.155 0.000 1.175 49 A CA 1.972 53.919 52.037 -0.151 0.000 0.628 49 A CB -0.617 18.316 19.000 -0.112 0.000 0.814 49 A HN 0.469 nan 8.150 nan 0.000 0.444 50 D N 0.119 120.437 120.400 -0.137 0.000 2.097 50 D HA -0.072 4.501 4.640 -0.111 0.000 0.195 50 D C 2.242 178.263 176.300 -0.465 0.000 0.989 50 D CA 1.656 55.578 54.000 -0.130 0.000 0.827 50 D CB -0.473 40.376 40.800 0.081 0.000 0.966 50 D HN 0.421 nan 8.370 nan 0.000 0.456 51 A N 0.395 122.845 122.820 -0.616 0.000 1.933 51 A HA -0.106 4.147 4.320 -0.111 0.000 0.218 51 A C 2.375 179.620 177.584 -0.565 0.000 1.175 51 A CA 0.889 52.285 52.037 -1.069 0.000 0.628 51 A CB -0.708 18.070 19.000 -0.370 0.000 0.814 51 A HN 0.214 nan 8.150 nan 0.000 0.444 52 L N -0.913 120.131 121.223 -0.299 0.000 2.093 52 L HA -0.152 4.122 4.340 -0.111 0.000 0.208 52 L C 3.072 179.795 176.870 -0.245 0.000 1.085 52 L CA 0.946 55.661 54.840 -0.209 0.000 0.755 52 L CB -0.513 41.482 42.059 -0.107 0.000 0.904 52 L HN 0.425 nan 8.230 nan 0.000 0.435 53 A N 0.028 122.716 122.820 -0.220 0.000 1.933 53 A HA -0.144 4.110 4.320 -0.111 0.000 0.218 53 A C 2.482 179.965 177.584 -0.168 0.000 1.175 53 A CA 1.740 53.682 52.037 -0.158 0.000 0.628 53 A CB -0.572 18.365 19.000 -0.106 0.000 0.814 53 A HN 0.401 nan 8.150 nan 0.000 0.444 54 A N -2.149 120.532 122.820 -0.232 0.000 1.930 54 A HA 0.011 4.265 4.320 -0.111 0.000 0.215 54 A C 1.932 179.378 177.584 -0.231 0.000 1.176 54 A CA 1.658 53.627 52.037 -0.114 0.000 0.632 54 A CB -0.524 18.510 19.000 0.056 0.000 0.819 54 A HN 0.590 nan 8.150 nan 0.000 0.445 55 c N -2.598 115.734 118.600 -0.446 0.000 3.757 55 c HA 0.529 5.032 4.570 -0.111 0.000 0.358 55 c C 2.749 176.264 174.090 -0.959 0.000 1.484 55 c CA -0.223 55.668 56.329 -0.730 0.000 1.862 55 c CB -0.165 41.765 42.510 -0.967 0.000 2.654 55 c HN 0.665 nan 8.230 nan 0.000 0.699 56 A N 1.110 123.540 122.820 -0.651 0.000 1.968 56 A HA 0.440 4.693 4.320 -0.111 0.000 0.217 56 A C 1.375 178.828 177.584 -0.218 0.000 1.169 56 A CA 1.273 53.066 52.037 -0.407 0.000 0.638 56 A CB -0.450 18.465 19.000 -0.142 0.000 0.812 56 A HN 0.561 nan 8.150 nan 0.000 0.446 57 A N -0.069 122.630 122.820 -0.202 0.000 2.425 57 A HA 0.584 4.838 4.320 -0.111 0.000 0.249 57 A C 0.947 178.466 177.584 -0.108 0.000 1.084 57 A CA 0.045 52.011 52.037 -0.119 0.000 0.781 57 A CB -0.268 18.671 19.000 -0.101 0.000 1.019 57 A HN 1.309 nan 8.150 nan 0.000 0.490 58 A N 0.000 122.783 122.820 -0.062 0.000 2.254 58 A HA 0.000 4.254 4.320 -0.111 0.000 0.244 58 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 58 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486