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 3epf_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSNRAYG GSTINYTTIN YYRDSASNAA SKQDFAQDPS DATA SEQUENCE KFTEPIKDVL IKTAPTLN 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 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 A N 0.333 123.126 122.820 -0.044 0.000 2.401 3 A HA 0.717 5.037 4.320 -0.000 0.000 0.259 3 A C 0.082 177.627 177.584 -0.065 0.000 1.103 3 A CA -0.116 51.887 52.037 -0.055 0.000 0.789 3 A CB 1.031 20.008 19.000 -0.038 0.000 1.035 3 A HN 0.382 nan 8.150 nan 0.000 0.491 4 Q N 1.840 121.590 119.800 -0.084 0.000 2.333 4 Q HA 0.540 4.880 4.340 -0.000 0.000 0.265 4 Q C -1.585 174.320 176.000 -0.159 0.000 0.989 4 Q CA -0.221 55.520 55.803 -0.104 0.000 0.842 4 Q CB 1.479 30.159 28.738 -0.096 0.000 1.262 4 Q HN 0.444 nan 8.270 nan 0.000 0.451 5 V N 3.972 123.787 119.914 -0.166 0.000 2.334 5 V HA 0.545 4.665 4.120 -0.000 0.000 0.281 5 V C -0.460 175.461 176.094 -0.288 0.000 1.016 5 V CA -0.442 61.724 62.300 -0.223 0.000 0.832 5 V CB 1.214 32.959 31.823 -0.130 0.000 0.999 5 V HN 0.861 nan 8.190 nan 0.000 0.439 6 S N 2.609 117.978 115.700 -0.552 0.000 2.704 6 S HA 0.725 5.195 4.470 -0.000 0.000 0.305 6 S C 0.047 174.434 174.600 -0.355 0.000 1.107 6 S CA -0.679 57.233 58.200 -0.479 0.000 0.993 6 S CB 2.001 64.848 63.200 -0.588 0.000 1.110 6 S HN 0.872 nan 8.310 nan 0.000 0.534 7 S N 0.782 116.440 115.700 -0.070 0.000 2.549 7 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 7 S C -0.745 173.989 174.600 0.222 0.000 1.115 7 S CA -0.934 57.309 58.200 0.072 0.000 1.059 7 S CB 0.767 63.993 63.200 0.044 0.000 1.046 7 S HN 0.656 nan 8.310 nan 0.000 0.506 8 Q N 0.919 120.847 119.800 0.214 0.000 2.260 8 Q HA 0.381 4.721 4.340 -0.000 0.000 0.238 8 Q C -0.456 175.576 176.000 0.054 0.000 0.948 8 Q CA -0.697 55.187 55.803 0.135 0.000 0.895 8 Q CB 0.902 29.675 28.738 0.058 0.000 1.218 8 Q HN 0.534 nan 8.270 nan 0.000 0.470 9 K N 2.006 122.415 120.400 0.015 0.000 2.296 9 K HA 0.196 4.516 4.320 -0.000 0.000 0.257 9 K C -1.205 175.365 176.600 -0.051 0.000 1.088 9 K CA -0.283 56.005 56.287 0.003 0.000 0.980 9 K CB 0.464 32.968 32.500 0.008 0.000 1.430 9 K HN 0.437 nan 8.250 nan 0.000 0.441 10 V N 4.003 123.863 119.914 -0.089 0.000 2.493 10 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 10 V C 1.510 177.437 176.094 -0.278 0.000 1.016 10 V CA 0.401 62.547 62.300 -0.257 0.000 1.097 10 V CB 0.862 32.419 31.823 -0.444 0.000 0.947 10 V HN 0.928 nan 8.190 nan 0.000 0.479 11 G N 4.062 112.719 108.800 -0.238 0.000 2.670 11 G HA2 0.301 4.261 3.960 -0.000 0.000 0.219 11 G HA3 0.301 4.261 3.960 -0.000 0.000 0.219 11 G C 0.629 175.430 174.900 -0.164 0.000 1.342 11 G CA 0.430 45.449 45.100 -0.135 0.000 0.902 11 G HN 0.957 nan 8.290 nan 0.000 0.553 12 A N 0.370 123.096 122.820 -0.157 0.000 2.362 12 A HA 0.574 4.894 4.320 -0.000 0.000 0.276 12 A C -0.928 176.526 177.584 -0.218 0.000 1.153 12 A CA -0.343 51.637 52.037 -0.094 0.000 0.813 12 A CB -0.113 18.855 19.000 -0.053 0.000 1.081 12 A HN 0.551 nan 8.150 nan 0.000 0.507 13 H N 1.004 120.022 119.070 -0.086 0.000 2.467 13 H HA 0.379 4.935 4.556 -0.000 0.000 0.326 13 H C 0.235 175.519 175.328 -0.073 0.000 1.094 13 H CA -0.201 55.746 56.048 -0.168 0.000 1.253 13 H CB 1.104 30.700 29.762 -0.278 0.000 1.439 13 H HN 0.841 nan 8.280 nan 0.000 0.479 14 E N 1.859 122.066 120.200 0.012 0.000 2.374 14 E HA 0.036 4.386 4.350 -0.000 0.000 0.260 14 E C -0.110 176.565 176.600 0.125 0.000 1.101 14 E CA -0.699 55.729 56.400 0.046 0.000 0.907 14 E CB 0.636 30.342 29.700 0.010 0.000 1.014 14 E HN 0.586 nan 8.360 nan 0.000 0.427 15 N N 1.989 120.758 118.700 0.115 0.000 3.210 15 N HA 0.067 4.807 4.740 -0.000 0.000 0.314 15 N C -1.335 174.256 175.510 0.136 0.000 1.291 15 N CA 0.250 53.383 53.050 0.139 0.000 1.202 15 N CB 0.198 38.737 38.487 0.086 0.000 1.475 15 N HN 0.169 nan 8.380 nan 0.000 0.554 16 S N -0.329 115.482 115.700 0.186 0.000 2.599 16 S HA 0.360 4.830 4.470 -0.000 0.000 0.287 16 S C 0.912 175.675 174.600 0.272 0.000 1.105 16 S CA -0.789 57.507 58.200 0.160 0.000 0.899 16 S CB 1.801 65.060 63.200 0.099 0.000 1.100 16 S HN 0.269 nan 8.310 nan 0.000 0.482 17 N N 0.742 119.562 118.700 0.200 0.000 2.446 17 N HA 0.017 4.757 4.740 -0.000 0.000 0.179 17 N C 1.199 176.842 175.510 0.221 0.000 1.054 17 N CA 0.385 53.578 53.050 0.238 0.000 0.905 17 N CB -0.032 38.524 38.487 0.115 0.000 0.973 17 N HN 0.256 nan 8.380 nan 0.000 0.448 18 R N 1.205 121.788 120.500 0.139 0.000 2.189 18 R HA 0.125 4.464 4.340 -0.000 0.000 0.223 18 R C 1.716 178.045 176.300 0.049 0.000 1.092 18 R CA 0.452 56.601 56.100 0.082 0.000 0.989 18 R CB -0.672 29.658 30.300 0.050 0.000 0.876 18 R HN 0.170 nan 8.270 nan 0.000 0.457 19 A N -1.358 121.479 122.820 0.028 0.000 2.208 19 A HA -0.017 4.303 4.320 -0.000 0.000 0.209 19 A C 0.829 178.233 177.584 -0.300 0.000 1.161 19 A CA 0.689 52.624 52.037 -0.170 0.000 0.782 19 A CB -0.188 18.660 19.000 -0.253 0.000 0.816 19 A HN 0.342 nan 8.150 nan 0.000 0.477 20 Y N -1.650 118.733 120.300 0.138 0.000 2.426 20 Y HA 0.439 4.989 4.550 -0.000 0.000 0.249 20 Y C 1.266 177.210 175.900 0.074 0.000 1.103 20 Y CA 0.049 58.220 58.100 0.119 0.000 1.256 20 Y CB 0.744 39.238 38.460 0.057 0.000 1.208 20 Y HN 0.325 nan 8.280 nan 0.000 0.519 21 G N -1.368 107.535 108.800 0.171 0.000 2.606 21 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 21 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 21 G C -0.267 174.677 174.900 0.074 0.000 1.360 21 G CA -0.165 45.002 45.100 0.112 0.000 0.783 21 G HN 0.468 nan 8.290 nan 0.000 0.484 22 G N -1.002 107.832 108.800 0.055 0.000 2.782 22 G HA2 0.078 4.038 3.960 -0.000 0.000 0.228 22 G HA3 0.078 4.038 3.960 -0.000 0.000 0.228 22 G C 1.079 175.998 174.900 0.032 0.000 1.372 22 G CA 0.559 45.683 45.100 0.040 0.000 0.862 22 G HN 1.626 nan 8.290 nan 0.000 0.547 23 S N -0.026 115.688 115.700 0.024 0.000 2.507 23 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 23 S C 2.471 177.086 174.600 0.026 0.000 0.988 23 S CA 2.020 60.232 58.200 0.020 0.000 0.944 23 S CB -0.371 62.837 63.200 0.014 0.000 0.762 23 S HN 1.475 nan 8.310 nan 0.000 0.526 24 T N 1.292 115.862 114.554 0.027 0.000 3.051 24 T HA 0.054 4.404 4.350 -0.000 0.000 0.269 24 T C 1.231 175.942 174.700 0.018 0.000 1.127 24 T CA 0.632 62.746 62.100 0.023 0.000 1.107 24 T CB -0.719 68.162 68.868 0.022 0.000 0.898 24 T HN 0.735 nan 8.240 nan 0.000 0.517 25 I N -2.509 118.077 120.570 0.027 0.000 3.833 25 I HA 0.503 4.673 4.170 -0.000 0.000 0.328 25 I C -0.619 175.536 176.117 0.064 0.000 1.554 25 I CA -0.917 60.399 61.300 0.027 0.000 1.116 25 I CB 0.064 38.075 38.000 0.019 0.000 1.182 25 I HN -0.114 nan 8.210 nan 0.000 0.459 26 N N 1.819 120.561 118.700 0.069 0.000 2.402 26 N HA 0.527 5.267 4.740 -0.000 0.000 0.294 26 N C -1.371 174.224 175.510 0.142 0.000 1.203 26 N CA -0.280 52.810 53.050 0.068 0.000 0.838 26 N CB 2.022 40.508 38.487 -0.002 0.000 1.306 26 N HN 0.303 nan 8.380 nan 0.000 0.510 27 Y N -2.423 117.872 120.300 -0.009 0.000 2.524 27 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 27 Y C -0.810 175.086 175.900 -0.007 0.000 1.005 27 Y CA -0.864 57.231 58.100 -0.009 0.000 1.025 27 Y CB 0.916 39.369 38.460 -0.012 0.000 1.275 27 Y HN 0.187 nan 8.280 nan 0.000 0.460 28 T N 2.463 117.054 114.554 0.062 0.000 2.855 28 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 28 T C -0.820 173.902 174.700 0.036 0.000 1.007 28 T CA -0.639 61.447 62.100 -0.024 0.000 1.009 28 T CB 1.506 70.374 68.868 -0.000 0.000 0.983 28 T HN 0.757 nan 8.240 nan 0.000 0.455 29 T N 2.893 117.428 114.554 -0.031 0.000 2.886 29 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 29 T C -0.731 173.909 174.700 -0.099 0.000 1.012 29 T CA -0.574 61.511 62.100 -0.026 0.000 0.982 29 T CB 0.878 69.743 68.868 -0.006 0.000 1.018 29 T HN 0.464 nan 8.240 nan 0.000 0.451 30 I N 2.757 123.207 120.570 -0.200 0.000 2.571 30 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 30 I C -0.788 174.950 176.117 -0.632 0.000 1.115 30 I CA -1.069 60.040 61.300 -0.318 0.000 1.045 30 I CB 2.148 40.005 38.000 -0.239 0.000 1.238 30 I HN 0.437 nan 8.210 nan 0.000 0.424 31 N N 4.590 123.044 118.700 -0.409 0.000 2.488 31 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 31 N C -0.174 175.100 175.510 -0.393 0.000 1.111 31 N CA -0.052 52.784 53.050 -0.356 0.000 0.974 31 N CB 1.108 39.524 38.487 -0.117 0.000 1.089 31 N HN 0.471 nan 8.380 nan 0.000 0.465 32 Y N 0.271 120.534 120.300 -0.060 0.000 2.458 32 Y HA 0.241 4.791 4.550 -0.000 0.000 0.254 32 Y C -0.196 175.446 175.900 -0.430 0.000 1.120 32 Y CA -0.146 57.781 58.100 -0.288 0.000 1.282 32 Y CB -0.006 38.168 38.460 -0.475 0.000 1.109 32 Y HN 0.446 nan 8.280 nan 0.000 0.526 33 Y N -0.410 119.956 120.300 0.110 0.000 2.446 33 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 33 Y C 1.498 177.419 175.900 0.035 0.000 1.055 33 Y CA -1.480 56.663 58.100 0.072 0.000 1.101 33 Y CB 1.267 39.767 38.460 0.066 0.000 1.221 33 Y HN -0.254 nan 8.280 nan 0.000 0.460 34 R N 0.606 121.212 120.500 0.177 0.000 2.090 34 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 34 R C -0.629 175.724 176.300 0.088 0.000 1.110 34 R CA 0.973 57.133 56.100 0.100 0.000 0.973 34 R CB 0.055 30.401 30.300 0.077 0.000 0.869 34 R HN 0.721 nan 8.270 nan 0.000 0.440 35 D N 0.676 121.138 120.400 0.103 0.000 2.312 35 D HA -0.021 4.619 4.640 -0.000 0.000 0.252 35 D C 0.800 177.132 176.300 0.053 0.000 1.150 35 D CA 0.293 54.330 54.000 0.060 0.000 0.870 35 D CB 1.889 42.712 40.800 0.039 0.000 1.153 35 D HN 0.273 nan 8.370 nan 0.000 0.457 36 S N 1.673 117.393 115.700 0.033 0.000 2.442 36 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 36 S C 1.861 176.467 174.600 0.009 0.000 1.007 36 S CA 0.726 58.940 58.200 0.024 0.000 0.965 36 S CB -0.039 63.170 63.200 0.016 0.000 0.773 36 S HN 0.538 nan 8.310 nan 0.000 0.504 37 A N 1.681 124.499 122.820 -0.002 0.000 2.019 37 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 37 A C 2.363 179.919 177.584 -0.047 0.000 1.164 37 A CA 1.582 53.605 52.037 -0.022 0.000 0.644 37 A CB -0.963 18.021 19.000 -0.026 0.000 0.805 37 A HN 0.577 nan 8.150 nan 0.000 0.449 38 S N 0.675 116.339 115.700 -0.060 0.000 2.453 38 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 38 S C 0.656 175.227 174.600 -0.047 0.000 1.005 38 S CA 0.002 58.114 58.200 -0.146 0.000 0.949 38 S CB -0.369 62.680 63.200 -0.252 0.000 0.774 38 S HN 0.637 nan 8.310 nan 0.000 0.510 39 N N 1.971 120.679 118.700 0.013 0.000 2.381 39 N HA 0.393 5.133 4.740 -0.000 0.000 0.241 39 N C 0.074 175.591 175.510 0.011 0.000 1.279 39 N CA 0.157 53.225 53.050 0.031 0.000 0.896 39 N CB 0.233 38.732 38.487 0.020 0.000 1.118 39 N HN 0.272 nan 8.380 nan 0.000 0.438 40 A N 0.288 123.120 122.820 0.020 0.000 2.240 40 A HA 0.705 5.025 4.320 -0.000 0.000 0.292 40 A C -0.099 177.486 177.584 0.001 0.000 1.121 40 A CA -0.434 51.611 52.037 0.012 0.000 0.851 40 A CB 0.005 19.020 19.000 0.024 0.000 1.167 40 A HN 0.682 nan 8.150 nan 0.000 0.503 41 A N -0.160 122.656 122.820 -0.007 0.000 2.301 41 A HA 0.499 4.818 4.320 -0.000 0.000 0.298 41 A C 1.298 178.879 177.584 -0.006 0.000 1.185 41 A CA 0.231 52.258 52.037 -0.016 0.000 0.830 41 A CB 0.145 19.129 19.000 -0.027 0.000 1.112 41 A HN 1.702 nan 8.150 nan 0.000 0.508 42 S N 2.060 117.758 115.700 -0.004 0.000 2.383 42 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 42 S C 0.946 175.558 174.600 0.020 0.000 1.026 42 S CA 1.201 59.416 58.200 0.025 0.000 0.981 42 S CB -0.482 62.729 63.200 0.018 0.000 0.818 42 S HN 0.826 nan 8.310 nan 0.000 0.472 43 K N -0.031 120.356 120.400 -0.022 0.000 3.446 43 K HA -0.177 4.143 4.320 -0.000 0.000 0.312 43 K C -0.681 175.902 176.600 -0.028 0.000 1.329 43 K CA 1.147 57.413 56.287 -0.035 0.000 0.935 43 K CB -1.763 30.716 32.500 -0.035 0.000 1.281 43 K HN 0.647 nan 8.250 nan 0.000 0.457 44 Q N 1.717 121.504 119.800 -0.021 0.000 3.091 44 Q HA 0.118 4.458 4.340 -0.000 0.000 0.301 44 Q C -0.830 175.124 176.000 -0.078 0.000 1.337 44 Q CA -0.148 55.651 55.803 -0.007 0.000 1.083 44 Q CB 0.489 29.246 28.738 0.031 0.000 1.477 44 Q HN 0.113 nan 8.270 nan 0.000 0.537 45 D N 1.859 122.188 120.400 -0.118 0.000 2.177 45 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 45 D C 0.086 176.291 176.300 -0.158 0.000 1.063 45 D CA -0.309 53.531 54.000 -0.266 0.000 0.867 45 D CB 0.860 41.523 40.800 -0.229 0.000 1.168 45 D HN 0.155 nan 8.370 nan 0.000 0.445 46 F N 0.432 120.394 119.950 0.019 0.000 2.375 46 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 46 F C 0.413 176.227 175.800 0.022 0.000 1.176 46 F CA -1.294 56.718 58.000 0.020 0.000 1.142 46 F CB 0.152 39.162 39.000 0.017 0.000 1.275 46 F HN 0.284 nan 8.300 nan 0.000 0.544 47 A N 0.560 123.571 122.820 0.318 0.000 2.373 47 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 47 A C -0.787 176.900 177.584 0.171 0.000 1.171 47 A CA -0.451 51.704 52.037 0.197 0.000 0.922 47 A CB 1.437 20.509 19.000 0.120 0.000 1.400 47 A HN 1.003 nan 8.150 nan 0.000 0.474 48 Q N -0.764 119.106 119.800 0.117 0.000 2.737 48 Q HA 0.471 4.810 4.340 -0.000 0.000 0.307 48 Q C -1.840 174.197 176.000 0.060 0.000 0.905 48 Q CA -0.830 55.017 55.803 0.073 0.000 0.753 48 Q CB 0.901 29.687 28.738 0.080 0.000 1.463 48 Q HN 0.448 nan 8.270 nan 0.000 0.455 49 D N 0.648 121.064 120.400 0.027 0.000 2.312 49 D HA 0.283 4.923 4.640 -0.000 0.000 0.252 49 D C -1.755 174.562 176.300 0.027 0.000 1.150 49 D CA -2.037 51.974 54.000 0.018 0.000 0.870 49 D CB 1.585 42.376 40.800 -0.014 0.000 1.153 49 D HN 0.329 nan 8.370 nan 0.000 0.457 50 P HA 0.041 nan 4.420 nan 0.000 0.241 50 P C 1.155 178.491 177.300 0.060 0.000 1.191 50 P CA 0.186 63.380 63.100 0.156 0.000 0.771 50 P CB 0.353 32.152 31.700 0.165 0.000 0.929 51 S N 1.403 117.094 115.700 -0.015 0.000 2.400 51 S HA -0.256 4.214 4.470 -0.000 0.000 0.234 51 S C 1.730 176.255 174.600 -0.126 0.000 1.049 51 S CA 1.903 60.075 58.200 -0.048 0.000 1.039 51 S CB -0.730 62.441 63.200 -0.049 0.000 0.856 51 S HN 0.509 nan 8.310 nan 0.000 0.465 52 K N 0.119 120.339 120.400 -0.301 0.000 2.360 52 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 52 K C 1.073 177.390 176.600 -0.472 0.000 1.046 52 K CA 1.471 57.480 56.287 -0.464 0.000 0.940 52 K CB -0.343 31.737 32.500 -0.699 0.000 0.748 52 K HN 0.391 nan 8.250 nan 0.000 0.465 53 F N 1.246 121.200 119.950 0.007 0.000 2.537 53 F HA 0.075 4.602 4.527 -0.000 0.000 0.277 53 F C 2.680 178.483 175.800 0.006 0.000 1.013 53 F CA 0.756 58.760 58.000 0.007 0.000 1.332 53 F CB -0.691 38.314 39.000 0.008 0.000 1.108 53 F HN 0.089 nan 8.300 nan 0.000 0.679 54 T N -1.755 112.914 114.554 0.191 0.000 2.904 54 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 54 T C 0.634 175.369 174.700 0.058 0.000 1.059 54 T CA 1.057 63.222 62.100 0.109 0.000 1.137 54 T CB -0.287 68.635 68.868 0.091 0.000 0.879 54 T HN 0.269 nan 8.240 nan 0.000 0.467 55 E N 1.803 122.022 120.200 0.031 0.000 3.909 55 E HA 0.197 4.547 4.350 -0.000 0.000 0.236 55 E C -2.615 173.980 176.600 -0.008 0.000 1.222 55 E CA -1.394 55.013 56.400 0.011 0.000 1.205 55 E CB 1.452 31.155 29.700 0.005 0.000 1.249 55 E HN 0.355 nan 8.360 nan 0.000 0.411 56 P HA 0.103 nan 4.420 nan 0.000 0.246 56 P C -0.137 177.157 177.300 -0.011 0.000 1.686 56 P CA -0.006 63.083 63.100 -0.020 0.000 0.867 56 P CB -0.096 31.600 31.700 -0.006 0.000 1.733 57 I N 0.952 121.516 120.570 -0.009 0.000 2.472 57 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 57 I C 1.802 177.913 176.117 -0.010 0.000 1.016 57 I CA -0.514 60.783 61.300 -0.006 0.000 1.348 57 I CB 1.352 39.351 38.000 -0.002 0.000 1.417 57 I HN 0.018 nan 8.210 nan 0.000 0.521 58 K N 3.193 123.588 120.400 -0.008 0.000 2.001 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 58 K C -0.236 176.359 176.600 -0.009 0.000 1.048 58 K CA 1.076 57.357 56.287 -0.009 0.000 0.932 58 K CB 0.259 32.755 32.500 -0.007 0.000 0.715 58 K HN 0.543 nan 8.250 nan 0.000 0.437 59 D N 2.136 122.533 120.400 -0.006 0.000 2.428 59 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 59 D C -0.565 175.732 176.300 -0.005 0.000 1.123 59 D CA -0.155 53.842 54.000 -0.006 0.000 0.869 59 D CB 1.377 42.175 40.800 -0.004 0.000 1.032 59 D HN -0.147 nan 8.370 nan 0.000 0.506 60 V N 3.312 123.222 119.914 -0.007 0.000 2.681 60 V HA -0.081 4.039 4.120 -0.000 0.000 0.306 60 V C 0.731 176.822 176.094 -0.004 0.000 1.077 60 V CA 0.496 62.792 62.300 -0.007 0.000 1.224 60 V CB -0.030 31.788 31.823 -0.008 0.000 0.879 60 V HN 0.338 nan 8.190 nan 0.000 0.494 61 L N 5.836 127.057 121.223 -0.002 0.000 2.354 61 L HA 0.617 4.957 4.340 -0.000 0.000 0.269 61 L C -0.277 176.593 176.870 0.000 0.000 1.005 61 L CA -0.655 54.184 54.840 -0.001 0.000 0.819 61 L CB 2.104 44.163 42.059 0.001 0.000 1.311 61 L HN 0.445 nan 8.230 nan 0.000 0.423 62 I N 2.028 122.598 120.570 0.001 0.000 2.396 62 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 62 I C 1.299 177.418 176.117 0.003 0.000 0.999 62 I CA -0.489 60.812 61.300 0.001 0.000 1.310 62 I CB 1.522 39.522 38.000 0.001 0.000 1.404 62 I HN 0.738 nan 8.210 nan 0.000 0.496 63 K N 2.585 122.987 120.400 0.004 0.000 2.147 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 63 K C 1.535 178.137 176.600 0.004 0.000 1.049 63 K CA 1.936 58.226 56.287 0.005 0.000 0.936 63 K CB -0.550 31.953 32.500 0.006 0.000 0.722 63 K HN 0.792 nan 8.250 nan 0.000 0.446 64 T N -0.886 113.670 114.554 0.003 0.000 2.904 64 T HA 0.114 4.464 4.350 -0.000 0.000 0.267 64 T C 1.177 175.879 174.700 0.002 0.000 1.059 64 T CA 0.369 62.470 62.100 0.003 0.000 1.137 64 T CB -0.217 68.653 68.868 0.002 0.000 0.879 64 T HN 0.365 nan 8.240 nan 0.000 0.467 65 A N 2.722 125.544 122.820 0.002 0.000 2.322 65 A HA 0.594 4.914 4.320 -0.000 0.000 0.269 65 A C -2.462 175.123 177.584 0.002 0.000 1.094 65 A CA -1.783 50.255 52.037 0.002 0.000 0.807 65 A CB -0.148 18.853 19.000 0.001 0.000 1.047 65 A HN 0.246 nan 8.150 nan 0.000 0.487 66 P HA 0.121 nan 4.420 nan 0.000 0.263 66 P C 0.684 177.985 177.300 0.002 0.000 1.195 66 P CA 0.274 63.375 63.100 0.002 0.000 0.762 66 P CB 0.619 32.320 31.700 0.002 0.000 0.799 67 T N 2.680 117.236 114.554 0.003 0.000 2.708 67 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 67 T C 0.835 175.537 174.700 0.003 0.000 1.037 67 T CA 1.002 63.104 62.100 0.003 0.000 1.146 67 T CB -0.304 68.567 68.868 0.004 0.000 0.865 67 T HN 0.271 nan 8.240 nan 0.000 0.435 68 L N 2.739 123.964 121.223 0.003 0.000 2.268 68 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 68 L C 0.087 176.958 176.870 0.002 0.000 1.064 68 L CA -0.671 54.170 54.840 0.002 0.000 0.824 68 L CB 0.412 42.472 42.059 0.003 0.000 1.202 68 L HN 0.234 nan 8.230 nan 0.000 0.433 69 N N 0.000 118.701 118.700 0.001 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 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000