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 2plv_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSNXXXX XSTINYTTIN YYRDSASNAA SKQDFSQDPS DATA SEQUENCE KFTEPIKDVL IKTAPMLN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 3 A N 0.640 123.439 122.820 -0.035 0.000 2.524 3 A HA 0.540 4.860 4.320 -0.000 0.000 0.250 3 A C 0.387 177.932 177.584 -0.066 0.000 1.078 3 A CA 0.339 52.347 52.037 -0.049 0.000 0.761 3 A CB 0.561 19.540 19.000 -0.035 0.000 1.012 3 A HN 0.356 nan 8.150 nan 0.000 0.500 4 Q N 3.083 122.829 119.800 -0.089 0.000 2.503 4 Q HA 0.439 4.779 4.340 -0.000 0.000 0.227 4 Q C -1.099 174.795 176.000 -0.176 0.000 1.109 4 Q CA -0.102 55.634 55.803 -0.112 0.000 0.922 4 Q CB 0.530 29.203 28.738 -0.110 0.000 1.249 4 Q HN 0.449 nan 8.270 nan 0.000 0.530 5 V N 3.818 123.639 119.914 -0.155 0.000 2.432 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.271 5 V C -0.184 175.762 176.094 -0.247 0.000 1.046 5 V CA -0.058 62.118 62.300 -0.207 0.000 0.945 5 V CB 0.888 32.638 31.823 -0.122 0.000 0.992 5 V HN 0.842 nan 8.190 nan 0.000 0.471 6 S N 2.974 118.411 115.700 -0.439 0.000 2.671 6 S HA 0.538 5.008 4.470 -0.000 0.000 0.299 6 S C -0.319 174.186 174.600 -0.159 0.000 1.116 6 S CA -0.724 57.267 58.200 -0.349 0.000 0.912 6 S CB 1.929 64.881 63.200 -0.413 0.000 1.130 6 S HN 0.578 nan 8.310 nan 0.000 0.501 7 S N 1.511 117.222 115.700 0.018 0.000 2.475 7 S HA 0.245 4.715 4.470 -0.000 0.000 0.281 7 S C -0.441 174.301 174.600 0.237 0.000 1.198 7 S CA -0.593 57.684 58.200 0.127 0.000 1.063 7 S CB 0.308 63.552 63.200 0.073 0.000 0.972 7 S HN 0.503 nan 8.310 nan 0.000 0.486 8 Q N 2.529 122.466 119.800 0.228 0.000 2.307 8 Q HA 0.149 4.489 4.340 -0.000 0.000 0.259 8 Q C -0.168 175.861 176.000 0.049 0.000 0.998 8 Q CA -0.233 55.635 55.803 0.108 0.000 0.923 8 Q CB 0.547 29.308 28.738 0.038 0.000 1.196 8 Q HN 0.447 nan 8.270 nan 0.000 0.416 9 K N 3.027 123.442 120.400 0.025 0.000 2.163 9 K HA 0.045 4.364 4.320 -0.000 0.000 0.267 9 K C -0.761 175.833 176.600 -0.010 0.000 1.098 9 K CA -0.185 56.113 56.287 0.017 0.000 1.062 9 K CB 0.042 32.544 32.500 0.004 0.000 1.033 9 K HN 0.361 nan 8.250 nan 0.000 0.396 10 V N 5.415 125.336 119.914 0.010 0.000 2.425 10 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 10 V C 1.514 177.478 176.094 -0.218 0.000 1.017 10 V CA 0.594 62.851 62.300 -0.072 0.000 1.062 10 V CB 0.349 32.173 31.823 0.002 0.000 0.997 10 V HN 1.007 nan 8.190 nan 0.000 0.476 11 G N 4.462 113.113 108.800 -0.248 0.000 2.830 11 G HA2 0.243 4.203 3.960 -0.000 0.000 0.172 11 G HA3 0.243 4.203 3.960 -0.000 0.000 0.172 11 G C 0.715 175.342 174.900 -0.455 0.000 1.782 11 G CA 0.217 45.168 45.100 -0.248 0.000 0.900 11 G HN 0.999 nan 8.290 nan 0.000 0.389 12 A N 1.259 123.916 122.820 -0.273 0.000 2.545 12 A HA 0.340 4.660 4.320 -0.000 0.000 0.297 12 A C 0.084 177.535 177.584 -0.222 0.000 1.340 12 A CA -0.315 51.603 52.037 -0.199 0.000 1.016 12 A CB -1.033 17.918 19.000 -0.083 0.000 1.122 12 A HN 0.536 nan 8.150 nan 0.000 0.537 13 H N 1.953 121.022 119.070 -0.001 0.000 2.848 13 H HA 0.086 4.642 4.556 -0.000 0.000 0.317 13 H C 0.511 175.840 175.328 0.001 0.000 1.046 13 H CA -0.041 56.007 56.048 0.000 0.000 1.470 13 H CB 0.801 30.564 29.762 0.002 0.000 1.483 13 H HN 0.851 nan 8.280 nan 0.000 0.548 14 E N 3.098 123.359 120.200 0.101 0.000 2.436 14 E HA -0.112 4.238 4.350 -0.000 0.000 0.262 14 E C 0.440 177.075 176.600 0.058 0.000 1.063 14 E CA -0.519 55.917 56.400 0.060 0.000 0.944 14 E CB 0.553 30.278 29.700 0.041 0.000 0.950 14 E HN 0.513 nan 8.360 nan 0.000 0.444 15 N N 1.726 120.448 118.700 0.037 0.000 2.678 15 N HA -0.081 4.659 4.740 -0.000 0.000 0.199 15 N C -0.235 175.289 175.510 0.022 0.000 1.353 15 N CA 0.264 53.330 53.050 0.027 0.000 0.916 15 N CB -0.143 38.355 38.487 0.018 0.000 1.057 15 N HN 0.238 nan 8.380 nan 0.000 0.449 16 S N -0.656 115.062 115.700 0.030 0.000 2.641 16 S HA 0.631 5.101 4.470 -0.000 0.000 0.261 16 S C 0.499 175.113 174.600 0.022 0.000 1.257 16 S CA 0.102 58.318 58.200 0.026 0.000 0.983 16 S CB 0.660 63.879 63.200 0.031 0.000 0.990 16 S HN 0.657 nan 8.310 nan 0.000 0.572 24 T N 5.312 119.885 114.554 0.031 0.000 2.856 24 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 24 T C 0.107 174.838 174.700 0.051 0.000 0.980 24 T CA -0.356 61.772 62.100 0.045 0.000 1.091 24 T CB -0.083 68.809 68.868 0.039 0.000 0.936 24 T HN 0.559 nan 8.240 nan 0.000 0.503 25 I N 5.505 126.115 120.570 0.067 0.000 2.365 25 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 25 I C 0.470 176.644 176.117 0.095 0.000 1.004 25 I CA -0.893 60.450 61.300 0.071 0.000 1.311 25 I CB 1.009 39.052 38.000 0.072 0.000 1.401 25 I HN 0.545 nan 8.210 nan 0.000 0.491 26 N N 4.983 123.736 118.700 0.088 0.000 2.404 26 N HA 0.464 5.204 4.740 -0.000 0.000 0.297 26 N C -1.228 174.388 175.510 0.177 0.000 1.163 26 N CA -0.585 52.531 53.050 0.110 0.000 0.864 26 N CB 2.045 40.546 38.487 0.024 0.000 1.247 26 N HN 0.567 nan 8.380 nan 0.000 0.510 27 Y N -2.152 118.148 120.300 -0.000 0.000 2.391 27 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 27 Y C -0.694 175.204 175.900 -0.003 0.000 0.965 27 Y CA -0.885 57.214 58.100 -0.001 0.000 1.067 27 Y CB 1.015 39.473 38.460 -0.003 0.000 1.199 27 Y HN 0.173 nan 8.280 nan 0.000 0.450 28 T N 3.919 118.474 114.554 0.002 0.000 2.771 28 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 28 T C -0.465 174.220 174.700 -0.026 0.000 0.954 28 T CA -0.307 61.748 62.100 -0.074 0.000 1.045 28 T CB 0.956 69.814 68.868 -0.018 0.000 0.917 28 T HN 0.761 nan 8.240 nan 0.000 0.484 29 T N 3.934 118.427 114.554 -0.102 0.000 2.824 29 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 29 T C -0.454 174.175 174.700 -0.119 0.000 0.993 29 T CA -0.452 61.606 62.100 -0.070 0.000 0.967 29 T CB 0.695 69.522 68.868 -0.068 0.000 0.960 29 T HN 0.417 nan 8.240 nan 0.000 0.441 30 I N 3.221 123.681 120.570 -0.183 0.000 2.478 30 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 30 I C -0.121 175.601 176.117 -0.659 0.000 1.042 30 I CA -0.665 60.460 61.300 -0.292 0.000 1.067 30 I CB 1.783 39.687 38.000 -0.162 0.000 1.233 30 I HN 0.562 nan 8.210 nan 0.000 0.431 31 N N 5.714 124.169 118.700 -0.408 0.000 2.399 31 N HA 0.089 4.829 4.740 -0.000 0.000 0.259 31 N C -0.077 175.232 175.510 -0.334 0.000 1.160 31 N CA -0.249 52.565 53.050 -0.393 0.000 0.946 31 N CB 0.648 39.048 38.487 -0.145 0.000 1.156 31 N HN 0.502 nan 8.380 nan 0.000 0.489 32 Y N 1.127 121.355 120.300 -0.120 0.000 2.395 32 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 32 Y C 0.141 175.766 175.900 -0.458 0.000 1.123 32 Y CA 0.278 58.164 58.100 -0.358 0.000 1.227 32 Y CB -0.413 37.698 38.460 -0.582 0.000 1.012 32 Y HN 0.464 nan 8.280 nan 0.000 0.552 33 Y N -0.445 119.924 120.300 0.115 0.000 2.419 33 Y HA 0.353 4.903 4.550 -0.000 0.000 0.328 33 Y C 1.642 177.562 175.900 0.034 0.000 1.162 33 Y CA -1.208 56.934 58.100 0.071 0.000 1.174 33 Y CB 0.920 39.418 38.460 0.063 0.000 1.228 33 Y HN -0.277 nan 8.280 nan 0.000 0.473 34 R N 0.417 121.038 120.500 0.202 0.000 2.148 34 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 34 R C -0.742 175.611 176.300 0.088 0.000 1.088 34 R CA 0.783 56.948 56.100 0.108 0.000 0.985 34 R CB 0.090 30.441 30.300 0.085 0.000 0.880 34 R HN 0.703 nan 8.270 nan 0.000 0.451 35 D N 0.753 121.215 120.400 0.105 0.000 2.313 35 D HA 0.033 4.673 4.640 -0.000 0.000 0.239 35 D C 0.746 177.075 176.300 0.048 0.000 1.142 35 D CA 0.091 54.125 54.000 0.057 0.000 0.847 35 D CB 1.942 42.760 40.800 0.029 0.000 1.082 35 D HN 0.183 nan 8.370 nan 0.000 0.480 36 S N 2.298 118.019 115.700 0.034 0.000 2.389 36 S HA -0.326 4.144 4.470 -0.000 0.000 0.231 36 S C 2.084 176.693 174.600 0.016 0.000 1.052 36 S CA 1.292 59.507 58.200 0.026 0.000 1.053 36 S CB -0.305 62.907 63.200 0.019 0.000 0.886 36 S HN 0.646 nan 8.310 nan 0.000 0.456 37 A N 1.679 124.502 122.820 0.005 0.000 1.958 37 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 37 A C 2.419 179.985 177.584 -0.029 0.000 1.178 37 A CA 2.080 54.110 52.037 -0.011 0.000 0.642 37 A CB -1.208 17.780 19.000 -0.021 0.000 0.816 37 A HN 0.510 nan 8.150 nan 0.000 0.453 38 S N 0.136 115.812 115.700 -0.040 0.000 2.419 38 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 38 S C 0.801 175.404 174.600 0.006 0.000 1.016 38 S CA 0.359 58.499 58.200 -0.099 0.000 0.974 38 S CB -0.573 62.518 63.200 -0.182 0.000 0.786 38 S HN 0.748 nan 8.310 nan 0.000 0.492 39 N N 1.132 119.857 118.700 0.042 0.000 2.441 39 N HA 0.321 5.061 4.740 -0.000 0.000 0.251 39 N C -0.078 175.449 175.510 0.029 0.000 1.242 39 N CA -0.245 52.833 53.050 0.047 0.000 0.898 39 N CB 0.396 38.899 38.487 0.027 0.000 1.100 39 N HN 0.251 nan 8.380 nan 0.000 0.443 40 A N 1.305 124.145 122.820 0.033 0.000 2.327 40 A HA 0.469 4.789 4.320 -0.000 0.000 0.255 40 A C 0.130 177.725 177.584 0.018 0.000 1.099 40 A CA -0.481 51.572 52.037 0.027 0.000 0.801 40 A CB 0.125 19.147 19.000 0.036 0.000 1.062 40 A HN 0.715 nan 8.150 nan 0.000 0.496 41 A N 0.603 123.432 122.820 0.014 0.000 2.396 41 A HA 0.442 4.762 4.320 -0.000 0.000 0.279 41 A C 1.437 179.028 177.584 0.011 0.000 1.165 41 A CA 0.442 52.483 52.037 0.007 0.000 0.824 41 A CB -0.153 18.846 19.000 -0.002 0.000 1.100 41 A HN 1.679 nan 8.150 nan 0.000 0.516 42 S N 2.561 118.267 115.700 0.011 0.000 2.402 42 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 42 S C 1.284 175.888 174.600 0.008 0.000 1.030 42 S CA 1.999 60.211 58.200 0.020 0.000 1.003 42 S CB -0.366 62.833 63.200 -0.001 0.000 0.813 42 S HN 0.788 nan 8.310 nan 0.000 0.477 43 K N -0.613 119.773 120.400 -0.023 0.000 3.495 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.315 43 K C -0.014 176.535 176.600 -0.084 0.000 1.301 43 K CA 1.558 57.817 56.287 -0.047 0.000 0.985 43 K CB -2.062 30.413 32.500 -0.042 0.000 1.244 43 K HN 0.693 nan 8.250 nan 0.000 0.433 44 Q N 1.974 121.719 119.800 -0.092 0.000 3.159 44 Q HA 0.067 4.407 4.340 -0.000 0.000 0.280 44 Q C -0.459 175.295 176.000 -0.411 0.000 1.403 44 Q CA 0.156 55.848 55.803 -0.185 0.000 0.957 44 Q CB 0.273 28.930 28.738 -0.135 0.000 1.729 44 Q HN 0.114 nan 8.270 nan 0.000 0.551 45 D N 0.246 120.426 120.400 -0.366 0.000 2.229 45 D HA 0.254 4.894 4.640 -0.000 0.000 0.249 45 D C -0.376 175.579 176.300 -0.576 0.000 1.027 45 D CA -0.300 53.430 54.000 -0.451 0.000 0.923 45 D CB 1.046 41.747 40.800 -0.164 0.000 1.174 45 D HN 0.093 nan 8.370 nan 0.000 0.443 46 F N 0.416 120.378 119.950 0.019 0.000 2.399 46 F HA 0.228 4.755 4.527 -0.000 0.000 0.334 46 F C 1.117 176.930 175.800 0.022 0.000 1.097 46 F CA -0.552 57.460 58.000 0.019 0.000 1.076 46 F CB 1.181 40.191 39.000 0.017 0.000 1.162 46 F HN -0.036 nan 8.300 nan 0.000 0.495 47 S N 1.764 117.611 115.700 0.245 0.000 2.610 47 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 47 S C -0.482 174.196 174.600 0.130 0.000 1.274 47 S CA -0.858 57.430 58.200 0.147 0.000 1.023 47 S CB 1.318 64.579 63.200 0.102 0.000 0.962 47 S HN 0.646 nan 8.310 nan 0.000 0.523 48 Q N 0.529 120.389 119.800 0.101 0.000 2.423 48 Q HA 0.484 4.824 4.340 -0.000 0.000 0.278 48 Q C -1.652 174.385 176.000 0.063 0.000 1.097 48 Q CA -1.004 54.842 55.803 0.070 0.000 0.809 48 Q CB 1.232 30.009 28.738 0.065 0.000 1.391 48 Q HN 0.578 nan 8.270 nan 0.000 0.428 49 D N 2.430 122.853 120.400 0.037 0.000 2.343 49 D HA 0.143 4.783 4.640 -0.000 0.000 0.255 49 D C -1.388 174.936 176.300 0.040 0.000 1.187 49 D CA -1.505 52.515 54.000 0.035 0.000 0.875 49 D CB 1.138 41.947 40.800 0.014 0.000 1.136 49 D HN 0.364 nan 8.370 nan 0.000 0.469 50 P HA -0.193 nan 4.420 nan 0.000 0.223 50 P C 1.255 178.597 177.300 0.069 0.000 1.140 50 P CA 0.520 63.713 63.100 0.155 0.000 0.783 50 P CB 0.126 31.920 31.700 0.156 0.000 0.759 51 S N 1.025 116.729 115.700 0.006 0.000 2.425 51 S HA -0.300 4.170 4.470 -0.000 0.000 0.256 51 S C 1.755 176.287 174.600 -0.113 0.000 1.101 51 S CA 2.652 60.829 58.200 -0.038 0.000 1.188 51 S CB -0.786 62.385 63.200 -0.049 0.000 1.085 51 S HN 0.547 nan 8.310 nan 0.000 0.439 52 K N 0.037 120.281 120.400 -0.260 0.000 2.286 52 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 52 K C 1.388 177.697 176.600 -0.485 0.000 1.045 52 K CA 1.908 57.935 56.287 -0.432 0.000 0.935 52 K CB -0.452 31.669 32.500 -0.631 0.000 0.737 52 K HN 0.499 nan 8.250 nan 0.000 0.460 53 F N 0.979 120.932 119.950 0.005 0.000 2.553 53 F HA 0.058 4.585 4.527 -0.000 0.000 0.282 53 F C 2.543 178.345 175.800 0.004 0.000 1.089 53 F CA 0.368 58.371 58.000 0.004 0.000 1.411 53 F CB 0.039 39.043 39.000 0.005 0.000 1.125 53 F HN 0.081 nan 8.300 nan 0.000 0.610 54 T N -2.042 112.636 114.554 0.206 0.000 3.043 54 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 54 T C 0.696 175.432 174.700 0.060 0.000 1.094 54 T CA 0.805 62.973 62.100 0.113 0.000 1.127 54 T CB -0.219 68.704 68.868 0.091 0.000 0.905 54 T HN 0.275 nan 8.240 nan 0.000 0.490 55 E N 1.143 121.367 120.200 0.040 0.000 3.843 55 E HA 0.190 4.540 4.350 -0.000 0.000 0.189 55 E C -2.334 174.263 176.600 -0.004 0.000 1.013 55 E CA -1.326 55.083 56.400 0.015 0.000 1.395 55 E CB 1.077 30.781 29.700 0.007 0.000 1.136 55 E HN 0.319 nan 8.360 nan 0.000 0.444 56 P HA -0.098 nan 4.420 nan 0.000 0.240 56 P C 0.342 177.635 177.300 -0.011 0.000 1.186 56 P CA 0.592 63.682 63.100 -0.017 0.000 0.755 56 P CB -0.782 30.919 31.700 0.001 0.000 0.870 57 I N -3.541 117.025 120.570 -0.006 0.000 2.588 57 I HA 0.177 4.347 4.170 -0.000 0.000 0.283 57 I C 1.729 177.840 176.117 -0.009 0.000 1.119 57 I CA -0.627 60.670 61.300 -0.004 0.000 1.419 57 I CB 0.615 38.615 38.000 -0.000 0.000 1.394 57 I HN -0.299 nan 8.210 nan 0.000 0.562 58 K N 3.016 123.411 120.400 -0.008 0.000 2.015 58 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 58 K C 0.272 176.867 176.600 -0.009 0.000 1.052 58 K CA 1.835 58.117 56.287 -0.009 0.000 0.937 58 K CB 0.022 32.518 32.500 -0.007 0.000 0.719 58 K HN 0.762 nan 8.250 nan 0.000 0.446 59 D N 1.466 121.862 120.400 -0.006 0.000 2.422 59 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 59 D C -0.811 175.485 176.300 -0.005 0.000 1.190 59 D CA -0.037 53.960 54.000 -0.006 0.000 0.905 59 D CB 0.889 41.687 40.800 -0.003 0.000 1.034 59 D HN -0.092 nan 8.370 nan 0.000 0.507 60 V N 2.961 122.871 119.914 -0.007 0.000 2.889 60 V HA -0.204 3.916 4.120 -0.000 0.000 0.293 60 V C 0.385 176.477 176.094 -0.003 0.000 1.273 60 V CA 0.746 63.042 62.300 -0.007 0.000 1.365 60 V CB -0.133 31.685 31.823 -0.007 0.000 0.837 60 V HN 0.337 nan 8.190 nan 0.000 0.492 61 L N 6.620 127.841 121.223 -0.002 0.000 2.295 61 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 61 L C -0.446 176.425 176.870 0.001 0.000 1.035 61 L CA -0.085 54.755 54.840 0.001 0.000 0.806 61 L CB 1.256 43.317 42.059 0.003 0.000 1.214 61 L HN 0.393 nan 8.230 nan 0.000 0.426 62 I N 4.861 125.432 120.570 0.001 0.000 2.291 62 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 62 I C 1.387 177.506 176.117 0.003 0.000 1.050 62 I CA -0.200 61.101 61.300 0.002 0.000 1.245 62 I CB 1.324 39.325 38.000 0.001 0.000 1.405 62 I HN 0.860 nan 8.210 nan 0.000 0.478 63 K N 3.254 123.657 120.400 0.004 0.000 2.127 63 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 63 K C 1.358 177.961 176.600 0.004 0.000 1.047 63 K CA 2.210 58.500 56.287 0.005 0.000 0.927 63 K CB -0.664 31.840 32.500 0.006 0.000 0.716 63 K HN 0.666 nan 8.250 nan 0.000 0.450 64 T N -1.138 113.418 114.554 0.004 0.000 2.915 64 T HA 0.121 4.471 4.350 -0.000 0.000 0.269 64 T C 1.082 175.784 174.700 0.003 0.000 1.071 64 T CA 0.474 62.576 62.100 0.003 0.000 1.132 64 T CB -0.148 68.722 68.868 0.003 0.000 0.878 64 T HN 0.428 nan 8.240 nan 0.000 0.479 65 A N 2.357 125.179 122.820 0.003 0.000 2.282 65 A HA 0.639 4.959 4.320 -0.000 0.000 0.319 65 A C -2.439 175.146 177.584 0.003 0.000 1.121 65 A CA -2.120 49.919 52.037 0.002 0.000 0.836 65 A CB 0.119 19.120 19.000 0.002 0.000 1.146 65 A HN 0.177 nan 8.150 nan 0.000 0.494 66 P HA 0.031 nan 4.420 nan 0.000 0.259 66 P C 0.716 178.018 177.300 0.003 0.000 1.211 66 P CA 0.114 63.215 63.100 0.003 0.000 0.810 66 P CB 0.186 31.887 31.700 0.002 0.000 0.815 67 M N 4.846 124.448 119.600 0.003 0.000 2.103 67 M HA -0.180 4.300 4.480 -0.000 0.000 0.255 67 M C 0.258 176.560 176.300 0.003 0.000 1.074 67 M CA 1.942 57.245 55.300 0.004 0.000 1.090 67 M CB -0.330 32.273 32.600 0.005 0.000 1.325 67 M HN 0.236 nan 8.290 nan 0.000 0.403 68 L N 1.290 122.515 121.223 0.003 0.000 2.262 68 L HA 0.345 4.685 4.340 -0.000 0.000 0.288 68 L C -0.310 176.561 176.870 0.002 0.000 1.035 68 L CA -0.331 54.510 54.840 0.003 0.000 0.820 68 L CB 0.578 42.639 42.059 0.003 0.000 1.204 68 L HN 0.427 nan 8.230 nan 0.000 0.424 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000