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 1ywp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPTFKSAVKA LFDYKAQRED ELTFTKSAII QNVEKQDGGW WRGDYGGKKQ DATA SEQUENCE LWFPSNYVEE MI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.578 174.600 -0.036 0.000 1.055 0 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 P HA 0.358 nan 4.420 nan 0.000 0.266 1 P C -1.067 176.216 177.300 -0.029 0.000 1.195 1 P CA 0.586 63.698 63.100 0.021 0.000 0.768 1 P CB 0.694 32.447 31.700 0.089 0.000 0.838 2 T N 3.265 117.835 114.554 0.027 0.000 2.792 2 T HA 0.426 4.760 4.350 -0.027 0.000 0.280 2 T C -0.268 174.532 174.700 0.167 0.000 0.990 2 T CA -0.284 61.812 62.100 -0.005 0.000 0.960 2 T CB 0.219 69.083 68.868 -0.007 0.000 0.939 2 T HN 0.047 nan 8.240 nan 0.000 0.439 3 F N 2.344 122.280 119.950 -0.023 0.000 2.399 3 F HA 0.362 4.887 4.527 -0.003 0.000 0.342 3 F C 1.184 176.969 175.800 -0.025 0.000 1.106 3 F CA -1.621 56.363 58.000 -0.027 0.000 1.196 3 F CB 0.422 39.400 39.000 -0.038 0.000 1.163 3 F HN 0.289 nan 8.300 nan 0.000 0.547 4 K N 1.487 121.983 120.400 0.160 0.000 2.250 4 K HA 0.300 4.604 4.320 -0.027 0.000 0.285 4 K C -0.157 176.478 176.600 0.058 0.000 1.097 4 K CA -0.046 56.287 56.287 0.076 0.000 0.913 4 K CB 0.658 33.179 32.500 0.035 0.000 1.179 4 K HN 0.477 nan 8.250 nan 0.000 0.462 5 S N 2.265 118.004 115.700 0.065 0.000 2.356 5 S HA 0.471 4.925 4.470 -0.027 0.000 0.171 5 S C -1.295 173.327 174.600 0.037 0.000 1.399 5 S CA -0.540 57.684 58.200 0.040 0.000 1.225 5 S CB 0.490 63.730 63.200 0.067 0.000 1.271 5 S HN 0.609 nan 8.310 nan 0.000 0.427 6 A N 2.566 125.405 122.820 0.030 0.000 2.356 6 A HA 0.958 5.262 4.320 -0.027 0.000 0.323 6 A C -0.287 177.321 177.584 0.040 0.000 1.119 6 A CA -0.686 51.369 52.037 0.030 0.000 0.790 6 A CB 1.547 20.556 19.000 0.016 0.000 1.273 6 A HN 1.390 nan 8.150 nan 0.000 0.452 7 V N -1.138 118.791 119.914 0.025 0.000 3.078 7 V HA 0.784 4.888 4.120 -0.027 0.000 0.311 7 V C -0.677 175.361 176.094 -0.093 0.000 1.138 7 V CA -0.955 61.363 62.300 0.029 0.000 1.007 7 V CB 1.796 33.715 31.823 0.160 0.000 1.045 7 V HN 1.002 nan 8.190 nan 0.000 0.432 8 K N 2.188 122.530 120.400 -0.097 0.000 2.274 8 K HA 0.813 5.117 4.320 -0.027 0.000 0.262 8 K C -0.090 176.381 176.600 -0.216 0.000 0.961 8 K CA -0.304 55.888 56.287 -0.159 0.000 0.833 8 K CB 1.749 34.188 32.500 -0.101 0.000 1.102 8 K HN 1.335 nan 8.250 nan 0.000 0.436 9 A N 5.156 127.780 122.820 -0.328 0.000 2.492 9 A HA 0.180 4.484 4.320 -0.027 0.000 0.254 9 A C 0.738 178.228 177.584 -0.157 0.000 1.091 9 A CA -0.215 51.656 52.037 -0.276 0.000 0.768 9 A CB -0.055 18.763 19.000 -0.304 0.000 1.028 9 A HN 0.937 nan 8.150 nan 0.000 0.498 10 L N 1.524 122.644 121.223 -0.173 0.000 2.446 10 L HA 0.213 4.537 4.340 -0.027 0.000 0.219 10 L C -0.561 175.758 176.870 -0.917 0.000 1.116 10 L CA 0.515 55.036 54.840 -0.532 0.000 0.844 10 L CB -0.260 41.413 42.059 -0.644 0.000 0.970 10 L HN 0.680 nan 8.230 nan 0.000 0.457 11 F N -1.912 118.086 119.950 0.080 0.000 2.626 11 F HA 0.335 4.846 4.527 -0.027 0.000 0.311 11 F C -0.188 175.781 175.800 0.282 0.000 1.088 11 F CA -1.543 56.515 58.000 0.098 0.000 0.949 11 F CB 0.763 39.713 39.000 -0.084 0.000 1.322 11 F HN -0.274 nan 8.300 nan 0.000 0.461 12 D N 0.764 121.394 120.400 0.383 0.000 2.443 12 D HA 0.055 4.679 4.640 -0.027 0.000 0.239 12 D C -1.184 175.283 176.300 0.279 0.000 1.136 12 D CA 0.746 54.903 54.000 0.261 0.000 0.879 12 D CB 0.678 41.566 40.800 0.147 0.000 1.195 12 D HN 0.460 nan 8.370 nan 0.000 0.443 13 Y N 0.955 121.081 120.300 -0.290 0.000 2.386 13 Y HA 0.232 4.766 4.550 -0.027 0.000 0.334 13 Y C -0.671 174.977 175.900 -0.421 0.000 1.002 13 Y CA -0.964 56.849 58.100 -0.479 0.000 1.068 13 Y CB 1.355 39.191 38.460 -1.040 0.000 1.203 13 Y HN 0.143 nan 8.280 nan 0.000 0.443 14 K N 5.036 124.920 120.400 -0.859 0.000 2.234 14 K HA 0.742 5.046 4.320 -0.027 0.000 0.277 14 K C -0.404 175.713 176.600 -0.805 0.000 1.038 14 K CA -0.576 55.348 56.287 -0.604 0.000 0.888 14 K CB 0.874 33.174 32.500 -0.332 0.000 1.091 14 K HN 0.874 nan 8.250 nan 0.000 0.467 15 A N 3.672 126.264 122.820 -0.380 0.000 2.584 15 A HA -0.052 4.252 4.320 -0.027 0.000 0.239 15 A C 0.571 178.081 177.584 -0.124 0.000 1.043 15 A CA 0.317 52.279 52.037 -0.125 0.000 0.756 15 A CB 0.239 19.269 19.000 0.050 0.000 0.963 15 A HN 0.854 nan 8.150 nan 0.000 0.511 16 Q N 1.181 120.967 119.800 -0.023 0.000 2.384 16 Q HA 0.135 4.459 4.340 -0.027 0.000 0.207 16 Q C 0.326 176.335 176.000 0.015 0.000 0.904 16 Q CA 0.834 56.633 55.803 -0.006 0.000 0.933 16 Q CB 0.492 29.259 28.738 0.048 0.000 1.077 16 Q HN 0.789 nan 8.270 nan 0.000 0.522 17 R N -0.354 120.171 120.500 0.043 0.000 2.739 17 R HA 0.231 4.555 4.340 -0.027 0.000 0.271 17 R C 0.427 176.763 176.300 0.060 0.000 1.010 17 R CA -0.698 55.418 56.100 0.027 0.000 0.897 17 R CB 1.075 31.369 30.300 -0.010 0.000 1.236 17 R HN -0.162 nan 8.270 nan 0.000 0.466 18 E N 1.197 121.426 120.200 0.049 0.000 2.209 18 E HA -0.181 4.153 4.350 -0.027 0.000 0.196 18 E C 0.609 177.275 176.600 0.109 0.000 0.993 18 E CA 1.574 58.014 56.400 0.066 0.000 0.819 18 E CB 0.049 29.776 29.700 0.046 0.000 0.745 18 E HN 0.545 nan 8.360 nan 0.000 0.477 19 D N -0.136 120.345 120.400 0.135 0.000 2.325 19 D HA 0.018 4.642 4.640 -0.027 0.000 0.225 19 D C 0.151 176.659 176.300 0.347 0.000 1.096 19 D CA 0.001 54.140 54.000 0.232 0.000 0.844 19 D CB -0.160 40.799 40.800 0.266 0.000 0.925 19 D HN 0.049 nan 8.370 nan 0.000 0.513 20 E N -0.306 120.070 120.200 0.294 0.000 2.222 20 E HA 0.440 4.774 4.350 -0.027 0.000 0.267 20 E C -0.943 175.885 176.600 0.380 0.000 0.963 20 E CA -1.212 55.438 56.400 0.416 0.000 0.837 20 E CB 1.986 31.946 29.700 0.433 0.000 1.183 20 E HN -0.003 nan 8.360 nan 0.000 0.403 21 L N 0.981 122.504 121.223 0.500 0.000 2.357 21 L HA 0.309 4.633 4.340 -0.027 0.000 0.273 21 L C -0.427 176.653 176.870 0.350 0.000 1.080 21 L CA 0.225 55.333 54.840 0.445 0.000 0.803 21 L CB 1.700 44.112 42.059 0.589 0.000 1.174 21 L HN 0.432 nan 8.230 nan 0.000 0.443 22 T N 5.106 119.804 114.554 0.241 0.000 2.824 22 T HA 0.717 5.051 4.350 -0.027 0.000 0.280 22 T C -0.970 173.842 174.700 0.187 0.000 0.995 22 T CA -0.026 62.111 62.100 0.063 0.000 1.009 22 T CB 0.574 69.469 68.868 0.046 0.000 0.955 22 T HN 0.387 nan 8.240 nan 0.000 0.452 23 F N -0.861 119.150 119.950 0.103 0.000 2.668 23 F HA 0.702 5.213 4.527 -0.027 0.000 0.309 23 F C -0.132 175.648 175.800 -0.032 0.000 1.117 23 F CA -1.399 56.548 58.000 -0.089 0.000 0.951 23 F CB 0.487 39.188 39.000 -0.499 0.000 1.323 23 F HN 0.497 nan 8.300 nan 0.000 0.451 24 T N -1.224 113.448 114.554 0.197 0.000 2.928 24 T HA 0.341 4.675 4.350 -0.027 0.000 0.284 24 T C -0.336 174.462 174.700 0.163 0.000 1.008 24 T CA -1.025 61.173 62.100 0.162 0.000 1.057 24 T CB 1.544 70.489 68.868 0.127 0.000 1.018 24 T HN 0.990 nan 8.240 nan 0.000 0.493 25 K N 1.136 121.621 120.400 0.141 0.000 2.543 25 K HA -0.019 4.285 4.320 -0.027 0.000 0.279 25 K C 0.342 176.937 176.600 -0.008 0.000 1.001 25 K CA 0.940 57.261 56.287 0.056 0.000 1.088 25 K CB -0.411 32.100 32.500 0.018 0.000 0.863 25 K HN 0.856 nan 8.250 nan 0.000 0.488 26 S N -0.083 115.576 115.700 -0.068 0.000 2.488 26 S HA -0.201 4.253 4.470 -0.027 0.000 0.258 26 S C 0.084 174.629 174.600 -0.092 0.000 1.281 26 S CA 0.719 58.872 58.200 -0.078 0.000 1.334 26 S CB -1.676 61.498 63.200 -0.042 0.000 1.647 26 S HN 1.000 nan 8.310 nan 0.000 0.635 27 A N 1.939 124.670 122.820 -0.149 0.000 2.561 27 A HA 0.411 4.715 4.320 -0.027 0.000 0.234 27 A C 0.467 177.896 177.584 -0.258 0.000 1.055 27 A CA 0.473 52.360 52.037 -0.251 0.000 0.756 27 A CB -0.008 18.534 19.000 -0.763 0.000 0.986 27 A HN 0.425 nan 8.150 nan 0.000 0.505 28 I N 3.566 124.084 120.570 -0.085 0.000 2.291 28 I HA 0.234 4.388 4.170 -0.027 0.000 0.290 28 I C 0.033 176.137 176.117 -0.022 0.000 1.050 28 I CA -0.148 61.113 61.300 -0.064 0.000 1.245 28 I CB 0.053 38.060 38.000 0.012 0.000 1.405 28 I HN 0.415 nan 8.210 nan 0.000 0.478 29 I N 6.170 126.631 120.570 -0.183 0.000 2.365 29 I HA 0.224 4.378 4.170 -0.027 0.000 0.291 29 I C 0.489 176.594 176.117 -0.021 0.000 1.004 29 I CA -0.372 60.843 61.300 -0.141 0.000 1.311 29 I CB 0.835 38.541 38.000 -0.490 0.000 1.401 29 I HN 0.444 nan 8.210 nan 0.000 0.491 30 Q N 4.389 124.217 119.800 0.046 0.000 2.359 30 Q HA 0.375 4.699 4.340 -0.027 0.000 0.275 30 Q C -0.253 175.781 176.000 0.056 0.000 1.082 30 Q CA -0.761 55.071 55.803 0.049 0.000 0.849 30 Q CB 1.697 30.461 28.738 0.044 0.000 1.377 30 Q HN 0.561 nan 8.270 nan 0.000 0.452 31 N N -0.550 118.176 118.700 0.043 0.000 2.740 31 N HA -0.150 4.574 4.740 -0.027 0.000 0.248 31 N C -0.828 174.700 175.510 0.030 0.000 1.062 31 N CA 0.406 53.470 53.050 0.024 0.000 0.704 31 N CB -1.537 36.948 38.487 -0.003 0.000 0.968 31 N HN 0.222 nan 8.380 nan 0.000 0.547 32 V N 0.541 120.488 119.914 0.054 0.000 2.508 32 V HA 0.075 4.179 4.120 -0.027 0.000 0.281 32 V C 0.963 177.021 176.094 -0.060 0.000 1.041 32 V CA -0.105 62.233 62.300 0.064 0.000 1.016 32 V CB 1.545 33.448 31.823 0.133 0.000 0.984 32 V HN 0.194 nan 8.190 nan 0.000 0.478 33 E N 5.189 125.324 120.200 -0.109 0.000 2.156 33 E HA 0.360 4.694 4.350 -0.027 0.000 0.279 33 E C -0.738 175.652 176.600 -0.351 0.000 0.965 33 E CA -0.739 55.555 56.400 -0.176 0.000 0.789 33 E CB 0.885 30.504 29.700 -0.135 0.000 1.098 33 E HN 0.588 nan 8.360 nan 0.000 0.397 34 K N 3.742 123.822 120.400 -0.534 0.000 2.185 34 K HA 0.304 4.608 4.320 -0.027 0.000 0.269 34 K C -0.426 175.964 176.600 -0.350 0.000 0.987 34 K CA -0.461 55.187 56.287 -1.064 0.000 0.865 34 K CB 1.675 33.453 32.500 -1.203 0.000 1.090 34 K HN 0.497 nan 8.250 nan 0.000 0.450 35 Q N 1.087 120.874 119.800 -0.021 0.000 2.451 35 Q HA 0.200 4.524 4.340 -0.027 0.000 0.281 35 Q C -0.835 175.395 176.000 0.384 0.000 1.099 35 Q CA -0.821 55.121 55.803 0.231 0.000 0.806 35 Q CB 1.918 30.849 28.738 0.323 0.000 1.419 35 Q HN 0.441 nan 8.270 nan 0.000 0.427 36 D N 0.379 120.928 120.400 0.248 0.000 2.358 36 D HA 0.141 4.765 4.640 -0.027 0.000 0.224 36 D C 0.754 177.153 176.300 0.165 0.000 1.123 36 D CA 0.219 54.347 54.000 0.213 0.000 0.833 36 D CB 0.323 41.209 40.800 0.143 0.000 0.946 36 D HN 0.713 nan 8.370 nan 0.000 0.505 37 G N -0.789 108.127 108.800 0.193 0.000 3.434 37 G HA2 0.392 4.336 3.960 -0.027 0.000 0.258 37 G HA3 0.392 4.336 3.960 -0.027 0.000 0.258 37 G C 1.212 176.218 174.900 0.176 0.000 1.128 37 G CA -0.004 45.194 45.100 0.163 0.000 0.792 37 G HN 0.288 nan 8.290 nan 0.000 0.539 38 G N -1.310 107.522 108.800 0.053 0.000 2.176 38 G HA2 -0.256 3.688 3.960 -0.027 0.000 0.253 38 G HA3 -0.256 3.688 3.960 -0.027 0.000 0.253 38 G C -0.085 174.466 174.900 -0.582 0.000 0.979 38 G CA -0.019 44.933 45.100 -0.246 0.000 0.641 38 G HN 0.337 nan 8.290 nan 0.000 0.530 39 W N -0.392 120.881 121.300 -0.045 0.000 2.683 39 W HA 0.764 5.406 4.660 -0.029 0.000 0.329 39 W C -0.536 176.199 176.519 0.359 0.000 1.037 39 W CA -1.254 56.101 57.345 0.015 0.000 1.232 39 W CB 1.006 30.462 29.460 -0.008 0.000 1.390 39 W HN 0.062 nan 8.180 nan 0.000 0.465 40 W N 3.069 124.304 121.300 -0.109 0.000 2.671 40 W HA 0.667 5.314 4.660 -0.022 0.000 0.360 40 W C 0.057 176.256 176.519 -0.533 0.000 1.128 40 W CA -2.057 55.079 57.345 -0.349 0.000 1.184 40 W CB 1.181 30.236 29.460 -0.674 0.000 1.415 40 W HN 0.226 nan 8.180 nan 0.000 0.604 41 R N 0.794 121.142 120.500 -0.254 0.000 2.750 41 R HA 0.950 5.274 4.340 -0.027 0.000 0.281 41 R C -0.315 176.035 176.300 0.083 0.000 0.972 41 R CA -0.735 55.166 56.100 -0.332 0.000 0.912 41 R CB 2.015 31.664 30.300 -1.086 0.000 1.187 41 R HN 0.596 nan 8.270 nan 0.000 0.464 42 G N 0.814 109.774 108.800 0.266 0.000 2.554 42 G HA2 0.344 4.288 3.960 -0.027 0.000 0.306 42 G HA3 0.344 4.288 3.960 -0.027 0.000 0.306 42 G C -1.946 173.062 174.900 0.180 0.000 1.320 42 G CA -0.664 44.586 45.100 0.250 0.000 0.800 42 G HN 0.524 nan 8.290 nan 0.000 0.481 43 D N -0.328 120.153 120.400 0.135 0.000 2.375 43 D HA 0.645 5.268 4.640 -0.027 0.000 0.247 43 D C -1.523 174.885 176.300 0.180 0.000 1.061 43 D CA 0.140 54.211 54.000 0.117 0.000 0.834 43 D CB 2.192 43.027 40.800 0.059 0.000 1.247 43 D HN 0.430 nan 8.370 nan 0.000 0.489 44 Y N -0.400 119.925 120.300 0.041 0.000 2.521 44 Y HA 0.389 4.922 4.550 -0.028 0.000 0.328 44 Y C 0.555 176.491 175.900 0.061 0.000 1.151 44 Y CA -0.360 57.761 58.100 0.035 0.000 1.054 44 Y CB 1.744 40.221 38.460 0.027 0.000 1.338 44 Y HN 0.548 nan 8.280 nan 0.000 0.453 45 G N 2.570 110.875 108.800 -0.826 0.000 2.249 45 G HA2 0.102 4.046 3.960 -0.027 0.000 0.273 45 G HA3 0.102 4.046 3.960 -0.027 0.000 0.273 45 G C 1.082 175.867 174.900 -0.191 0.000 1.036 45 G CA 1.240 45.998 45.100 -0.570 0.000 0.824 45 G HN 2.275 nan 8.290 nan 0.000 0.504 46 G N -1.870 106.845 108.800 -0.143 0.000 2.176 46 G HA2 -0.214 3.730 3.960 -0.027 0.000 0.253 46 G HA3 -0.214 3.730 3.960 -0.027 0.000 0.253 46 G C 0.373 175.267 174.900 -0.011 0.000 0.979 46 G CA 0.982 46.045 45.100 -0.061 0.000 0.641 46 G HN 0.979 nan 8.290 nan 0.000 0.530 47 K N 0.358 120.770 120.400 0.019 0.000 2.138 47 K HA 0.595 4.899 4.320 -0.027 0.000 0.263 47 K C -0.116 176.521 176.600 0.062 0.000 0.965 47 K CA -0.699 55.625 56.287 0.062 0.000 0.868 47 K CB 2.000 34.573 32.500 0.122 0.000 1.083 47 K HN 0.303 nan 8.250 nan 0.000 0.443 48 K N 2.431 122.859 120.400 0.047 0.000 2.394 48 K HA 0.079 4.383 4.320 -0.027 0.000 0.260 48 K C -0.579 176.027 176.600 0.010 0.000 0.967 48 K CA -0.173 56.130 56.287 0.025 0.000 0.855 48 K CB 0.580 33.084 32.500 0.006 0.000 1.101 48 K HN 0.365 nan 8.250 nan 0.000 0.433 49 Q N 2.001 121.797 119.800 -0.006 0.000 2.487 49 Q HA -0.215 4.109 4.340 -0.027 0.000 0.279 49 Q C -0.730 175.167 176.000 -0.170 0.000 1.228 49 Q CA 0.905 56.648 55.803 -0.098 0.000 0.873 49 Q CB -1.746 26.918 28.738 -0.124 0.000 1.260 49 Q HN 0.639 nan 8.270 nan 0.000 0.471 50 L N -1.091 120.123 121.223 -0.015 0.000 2.375 50 L HA 0.461 4.785 4.340 -0.027 0.000 0.268 50 L C 0.721 177.672 176.870 0.136 0.000 1.058 50 L CA -0.734 54.137 54.840 0.052 0.000 0.803 50 L CB 0.543 42.727 42.059 0.209 0.000 1.212 50 L HN 0.081 nan 8.230 nan 0.000 0.451 51 W N 1.567 123.061 121.300 0.323 0.000 2.381 51 W HA 0.520 5.168 4.660 -0.020 0.000 0.329 51 W C -0.266 176.602 176.519 0.582 0.000 1.157 51 W CA -0.124 57.434 57.345 0.355 0.000 1.240 51 W CB 1.025 30.618 29.460 0.221 0.000 1.199 51 W HN 0.232 nan 8.180 nan 0.000 0.579 52 F N 0.065 120.440 119.950 0.710 0.000 2.668 52 F HA 0.684 5.193 4.527 -0.030 0.000 0.309 52 F C -2.954 172.713 175.800 -0.222 0.000 1.117 52 F CA -3.605 54.551 58.000 0.259 0.000 0.951 52 F CB 0.635 39.816 39.000 0.301 0.000 1.323 52 F HN -0.046 nan 8.300 nan 0.000 0.451 53 P HA 0.166 nan 4.420 nan 0.000 0.281 53 P C 0.340 177.303 177.300 -0.562 0.000 1.252 53 P CA -0.201 62.235 63.100 -1.107 0.000 0.778 53 P CB 1.643 32.644 31.700 -1.164 0.000 0.895 54 S N 2.498 117.683 115.700 -0.859 0.000 2.423 54 S HA -0.159 4.295 4.470 -0.027 0.000 0.231 54 S C 1.354 175.600 174.600 -0.590 0.000 1.014 54 S CA 0.783 58.286 58.200 -1.161 0.000 0.965 54 S CB -1.090 60.869 63.200 -2.069 0.000 0.785 54 S HN 0.542 nan 8.310 nan 0.000 0.495 55 N N 0.432 118.927 118.700 -0.341 0.000 2.573 55 N HA -0.115 4.609 4.740 -0.027 0.000 0.187 55 N C 0.575 176.116 175.510 0.053 0.000 1.107 55 N CA 0.650 53.624 53.050 -0.126 0.000 0.918 55 N CB -0.684 37.732 38.487 -0.119 0.000 0.966 55 N HN 0.491 nan 8.380 nan 0.000 0.448 56 Y N 0.820 121.093 120.300 -0.045 0.000 2.466 56 Y HA 0.210 4.744 4.550 -0.027 0.000 0.272 56 Y C 1.138 177.150 175.900 0.186 0.000 1.169 56 Y CA -0.505 57.723 58.100 0.213 0.000 1.285 56 Y CB 0.286 38.896 38.460 0.250 0.000 1.078 56 Y HN 0.025 nan 8.280 nan 0.000 0.523 57 V N -2.713 117.286 119.914 0.143 0.000 3.102 57 V HA 0.547 4.651 4.120 -0.027 0.000 0.312 57 V C -0.734 175.378 176.094 0.030 0.000 1.135 57 V CA -1.312 61.010 62.300 0.037 0.000 1.022 57 V CB 2.406 34.251 31.823 0.037 0.000 1.056 57 V HN 0.027 nan 8.190 nan 0.000 0.436 58 E N 1.128 121.337 120.200 0.015 0.000 2.151 58 E HA 0.386 4.720 4.350 -0.027 0.000 0.275 58 E C -0.619 176.037 176.600 0.092 0.000 0.936 58 E CA -0.526 55.897 56.400 0.039 0.000 0.777 58 E CB 1.583 31.274 29.700 -0.016 0.000 1.108 58 E HN 0.841 nan 8.360 nan 0.000 0.401 59 E N 4.226 124.515 120.200 0.147 0.000 2.344 59 E HA 0.092 4.426 4.350 -0.027 0.000 0.270 59 E C -0.351 176.291 176.600 0.071 0.000 1.021 59 E CA 0.257 56.749 56.400 0.154 0.000 0.887 59 E CB 0.911 30.718 29.700 0.178 0.000 0.997 59 E HN 0.464 nan 8.360 nan 0.000 0.429 60 M N 5.000 124.629 119.600 0.049 0.000 2.365 60 M HA 0.277 4.741 4.480 -0.027 0.000 0.350 60 M C -0.119 176.189 176.300 0.014 0.000 1.274 60 M CA -0.246 55.066 55.300 0.021 0.000 1.252 60 M CB -0.279 32.326 32.600 0.009 0.000 1.297 60 M HN 0.451 nan 8.290 nan 0.000 0.438 61 I N 0.000 120.577 120.570 0.011 0.000 0.000 61 I HA 0.000 4.154 4.170 -0.027 0.000 0.000 61 I CA 0.000 61.300 61.300 0.001 0.000 0.000 61 I CB 0.000 38.002 38.000 0.003 0.000 0.000 61 I HN 0.000 nan 8.210 nan 0.000 0.000