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 1sif_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQLFIKTLTG KTFTVEMEPS DTIENLKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 0.000 1 L C 0.000 176.780 176.870 -0.150 0.000 0.000 1 L CA 0.000 54.779 54.840 -0.102 0.000 0.000 1 L CB 0.000 42.013 42.059 -0.076 0.000 0.000 2 Q N 2.615 122.303 119.800 -0.187 0.000 2.286 2 Q HA 0.408 4.747 4.340 -0.001 0.000 0.265 2 Q C -1.164 174.535 176.000 -0.502 0.000 1.080 2 Q CA 0.215 55.832 55.803 -0.310 0.000 0.906 2 Q CB 0.304 28.861 28.738 -0.302 0.000 1.227 2 Q HN 0.361 nan 8.270 nan 0.000 0.409 3 L N 4.410 125.341 121.223 -0.487 0.000 2.325 3 L HA 0.495 4.834 4.340 -0.001 0.000 0.278 3 L C -0.756 175.723 176.870 -0.652 0.000 1.023 3 L CA -0.959 53.570 54.840 -0.519 0.000 0.811 3 L CB 0.953 42.827 42.059 -0.309 0.000 1.249 3 L HN 0.592 nan 8.230 nan 0.000 0.431 4 F N 3.291 123.141 119.950 -0.167 0.000 2.410 4 F HA 0.428 4.954 4.527 -0.002 0.000 0.349 4 F C 0.235 175.837 175.800 -0.329 0.000 1.117 4 F CA -0.638 57.230 58.000 -0.221 0.000 1.104 4 F CB 0.983 39.892 39.000 -0.153 0.000 1.122 4 F HN 0.096 nan 8.300 nan 0.000 0.483 5 I N 3.030 123.363 120.570 -0.396 0.000 2.362 5 I HA 0.272 4.442 4.170 -0.001 0.000 0.289 5 I C -0.474 175.359 176.117 -0.472 0.000 0.994 5 I CA -0.805 60.154 61.300 -0.569 0.000 1.158 5 I CB 1.336 38.701 38.000 -1.058 0.000 1.315 5 I HN 0.295 nan 8.210 nan 0.000 0.451 6 K N 3.233 123.453 120.400 -0.299 0.000 2.274 6 K HA 0.579 4.899 4.320 -0.001 0.000 0.262 6 K C 0.293 176.855 176.600 -0.063 0.000 0.961 6 K CA -0.864 55.309 56.287 -0.189 0.000 0.833 6 K CB 2.079 34.408 32.500 -0.284 0.000 1.102 6 K HN 0.851 nan 8.250 nan 0.000 0.436 7 T N -1.151 113.428 114.554 0.041 0.000 2.862 7 T HA 0.415 4.765 4.350 -0.001 0.000 0.276 7 T C 1.249 176.008 174.700 0.098 0.000 0.974 7 T CA -0.828 61.330 62.100 0.098 0.000 0.966 7 T CB 0.435 69.381 68.868 0.130 0.000 1.072 7 T HN 0.391 nan 8.240 nan 0.000 0.538 8 L N 0.742 122.022 121.223 0.096 0.000 2.492 8 L HA 0.084 4.423 4.340 -0.001 0.000 0.223 8 L C 2.754 179.660 176.870 0.060 0.000 1.132 8 L CA 0.939 55.828 54.840 0.082 0.000 0.850 8 L CB -0.505 41.594 42.059 0.066 0.000 0.966 8 L HN 0.997 nan 8.230 nan 0.000 0.454 9 T N -3.563 111.027 114.554 0.060 0.000 3.148 9 T HA 0.157 4.507 4.350 -0.001 0.000 0.253 9 T C 1.464 176.191 174.700 0.045 0.000 1.134 9 T CA 0.497 62.626 62.100 0.047 0.000 1.051 9 T CB 0.170 69.066 68.868 0.047 0.000 0.959 9 T HN 0.451 nan 8.240 nan 0.000 0.525 10 G N 1.302 110.132 108.800 0.050 0.000 2.159 10 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.256 10 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.256 10 G C -0.074 174.852 174.900 0.043 0.000 0.977 10 G CA 0.222 45.346 45.100 0.040 0.000 0.652 10 G HN 0.858 nan 8.290 nan 0.000 0.531 11 K N 1.331 121.771 120.400 0.068 0.000 2.258 11 K HA 0.510 4.829 4.320 -0.001 0.000 0.284 11 K C -0.157 176.509 176.600 0.110 0.000 1.051 11 K CA -0.036 56.310 56.287 0.099 0.000 0.923 11 K CB 0.385 32.964 32.500 0.132 0.000 1.046 11 K HN 0.080 nan 8.250 nan 0.000 0.474 12 T N 5.040 119.648 114.554 0.089 0.000 2.867 12 T HA 0.495 4.845 4.350 -0.001 0.000 0.282 12 T C -0.557 174.263 174.700 0.200 0.000 1.000 12 T CA -0.555 61.580 62.100 0.059 0.000 1.042 12 T CB 0.341 69.210 68.868 0.001 0.000 0.973 12 T HN 0.531 nan 8.240 nan 0.000 0.465 13 F N -0.978 119.012 119.950 0.067 0.000 2.692 13 F HA 0.847 5.373 4.527 -0.001 0.000 0.320 13 F C -0.478 175.377 175.800 0.092 0.000 1.123 13 F CA -1.165 56.877 58.000 0.070 0.000 0.961 13 F CB 1.432 40.452 39.000 0.033 0.000 1.383 13 F HN 0.459 nan 8.300 nan 0.000 0.483 14 T N 1.490 116.189 114.554 0.243 0.000 2.863 14 T HA 0.726 5.075 4.350 -0.001 0.000 0.285 14 T C -1.321 173.439 174.700 0.101 0.000 1.009 14 T CA -0.422 61.699 62.100 0.034 0.000 0.989 14 T CB 1.283 70.178 68.868 0.046 0.000 1.004 14 T HN 1.092 nan 8.240 nan 0.000 0.455 15 V N 1.901 121.793 119.914 -0.036 0.000 3.001 15 V HA 0.710 4.829 4.120 -0.001 0.000 0.314 15 V C -0.397 175.645 176.094 -0.086 0.000 1.099 15 V CA -1.062 61.239 62.300 0.000 0.000 0.989 15 V CB 1.940 33.783 31.823 0.034 0.000 1.040 15 V HN 0.905 nan 8.190 nan 0.000 0.434 16 E N 2.629 122.795 120.200 -0.057 0.000 2.156 16 E HA 0.587 4.936 4.350 -0.001 0.000 0.279 16 E C -1.194 175.368 176.600 -0.063 0.000 0.965 16 E CA -0.700 55.655 56.400 -0.076 0.000 0.789 16 E CB 1.326 30.994 29.700 -0.053 0.000 1.098 16 E HN 0.639 nan 8.360 nan 0.000 0.397 17 M N 1.806 121.359 119.600 -0.078 0.000 2.719 17 M HA 0.400 4.879 4.480 -0.001 0.000 0.291 17 M C -0.486 175.779 176.300 -0.058 0.000 1.264 17 M CA -0.680 54.583 55.300 -0.063 0.000 0.811 17 M CB 1.593 34.148 32.600 -0.073 0.000 1.756 17 M HN 0.387 nan 8.290 nan 0.000 0.464 18 E N 0.822 120.996 120.200 -0.044 0.000 2.212 18 E HA 0.338 4.687 4.350 -0.001 0.000 0.270 18 E C -1.782 174.796 176.600 -0.037 0.000 0.956 18 E CA -1.697 54.681 56.400 -0.038 0.000 0.825 18 E CB 1.554 31.238 29.700 -0.026 0.000 1.167 18 E HN 0.275 nan 8.360 nan 0.000 0.400 19 P HA -0.148 nan 4.420 nan 0.000 0.220 19 P C 1.056 178.347 177.300 -0.014 0.000 1.148 19 P CA 1.055 64.138 63.100 -0.028 0.000 0.803 19 P CB 0.150 31.836 31.700 -0.024 0.000 0.782 20 S N -2.364 113.329 115.700 -0.013 0.000 2.607 20 S HA -0.013 4.457 4.470 -0.001 0.000 0.224 20 S C 0.690 175.289 174.600 -0.003 0.000 0.969 20 S CA -0.005 58.191 58.200 -0.006 0.000 0.927 20 S CB -0.972 62.224 63.200 -0.007 0.000 0.772 20 S HN 0.028 nan 8.310 nan 0.000 0.533 21 D N 3.336 123.732 120.400 -0.006 0.000 2.382 21 D HA 0.263 4.902 4.640 -0.001 0.000 0.240 21 D C 0.736 177.041 176.300 0.008 0.000 1.146 21 D CA 0.472 54.470 54.000 -0.004 0.000 0.897 21 D CB 1.151 41.942 40.800 -0.014 0.000 1.197 21 D HN 0.470 nan 8.370 nan 0.000 0.432 22 T N -1.291 113.270 114.554 0.013 0.000 2.881 22 T HA 0.231 4.580 4.350 -0.001 0.000 0.278 22 T C 1.683 176.399 174.700 0.027 0.000 0.982 22 T CA -0.857 61.260 62.100 0.028 0.000 0.989 22 T CB 0.783 69.667 68.868 0.025 0.000 1.058 22 T HN 0.092 nan 8.240 nan 0.000 0.529 23 I N 1.585 122.182 120.570 0.045 0.000 2.286 23 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 23 I C 2.712 178.837 176.117 0.013 0.000 1.115 23 I CA 1.412 62.726 61.300 0.024 0.000 1.392 23 I CB -1.333 36.690 38.000 0.039 0.000 1.065 23 I HN 0.868 nan 8.210 nan 0.000 0.418 24 E N 0.781 120.993 120.200 0.020 0.000 2.204 24 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 24 E C 1.679 178.285 176.600 0.011 0.000 0.989 24 E CA 1.434 57.844 56.400 0.016 0.000 0.824 24 E CB -0.945 28.765 29.700 0.018 0.000 0.756 24 E HN 0.572 nan 8.360 nan 0.000 0.477 25 N N 0.495 119.200 118.700 0.009 0.000 2.250 25 N HA -0.119 4.620 4.740 -0.001 0.000 0.181 25 N C 1.977 177.488 175.510 0.003 0.000 1.017 25 N CA 0.729 53.782 53.050 0.005 0.000 0.866 25 N CB -0.105 38.383 38.487 0.003 0.000 0.985 25 N HN 0.120 nan 8.380 nan 0.000 0.429 26 L N 1.319 122.541 121.223 -0.002 0.000 2.013 26 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 26 L C 1.710 178.589 176.870 0.014 0.000 1.073 26 L CA 1.828 56.665 54.840 -0.005 0.000 0.753 26 L CB -0.571 41.471 42.059 -0.027 0.000 0.890 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 K N -0.494 119.914 120.400 0.014 0.000 2.097 27 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 27 K C 2.091 178.705 176.600 0.023 0.000 1.049 27 K CA 1.260 57.562 56.287 0.024 0.000 0.933 27 K CB -0.429 32.082 32.500 0.019 0.000 0.717 27 K HN 0.495 nan 8.250 nan 0.000 0.442 28 A N 1.599 124.428 122.820 0.015 0.000 1.972 28 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 28 A C 2.171 179.762 177.584 0.010 0.000 1.169 28 A CA 1.525 53.568 52.037 0.010 0.000 0.635 28 A CB -0.290 18.713 19.000 0.005 0.000 0.810 28 A HN 0.061 nan 8.150 nan 0.000 0.446 29 K N -0.484 119.926 120.400 0.017 0.000 2.097 29 K HA 0.036 4.355 4.320 -0.001 0.000 0.205 29 K C 1.862 178.486 176.600 0.040 0.000 1.050 29 K CA 1.269 57.570 56.287 0.023 0.000 0.938 29 K CB -0.753 31.763 32.500 0.027 0.000 0.718 29 K HN 0.686 nan 8.250 nan 0.000 0.442 30 I N 0.829 121.441 120.570 0.070 0.000 2.315 30 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 30 I C 2.983 179.101 176.117 0.002 0.000 1.117 30 I CA 1.497 62.860 61.300 0.105 0.000 1.404 30 I CB -0.295 37.818 38.000 0.189 0.000 1.071 30 I HN 0.371 nan 8.210 nan 0.000 0.419 31 Q N 0.925 120.727 119.800 0.004 0.000 2.061 31 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 31 Q C 1.706 177.682 176.000 -0.040 0.000 0.984 31 Q CA 2.038 57.829 55.803 -0.020 0.000 0.846 31 Q CB 0.055 28.788 28.738 -0.008 0.000 0.902 31 Q HN 0.415 nan 8.270 nan 0.000 0.421 32 D N 0.029 120.412 120.400 -0.028 0.000 2.117 32 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 32 D C 1.744 178.009 176.300 -0.057 0.000 0.987 32 D CA 1.394 55.374 54.000 -0.033 0.000 0.829 32 D CB -0.046 40.743 40.800 -0.018 0.000 0.961 32 D HN 0.169 nan 8.370 nan 0.000 0.460 33 K N 0.267 120.621 120.400 -0.077 0.000 2.044 33 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 33 K C 1.409 177.869 176.600 -0.233 0.000 1.049 33 K CA 1.142 57.348 56.287 -0.135 0.000 0.945 33 K CB 0.374 32.810 32.500 -0.106 0.000 0.724 33 K HN -0.142 nan 8.250 nan 0.000 0.440 34 E N -1.829 118.208 120.200 -0.273 0.000 2.572 34 E HA 0.190 4.539 4.350 -0.001 0.000 0.220 34 E C 0.588 177.086 176.600 -0.169 0.000 0.945 34 E CA 0.624 56.831 56.400 -0.320 0.000 1.070 34 E CB 1.419 30.791 29.700 -0.547 0.000 1.090 34 E HN 0.450 nan 8.360 nan 0.000 0.506 35 G N 1.973 110.707 108.800 -0.111 0.000 2.176 35 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 35 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 35 G C 0.326 175.198 174.900 -0.046 0.000 0.979 35 G CA 0.230 45.290 45.100 -0.067 0.000 0.641 35 G HN 0.232 nan 8.290 nan 0.000 0.530 36 I N 2.551 123.095 120.570 -0.044 0.000 2.337 36 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 36 I C -1.822 174.293 176.117 -0.003 0.000 1.046 36 I CA -2.248 59.043 61.300 -0.015 0.000 1.324 36 I CB 1.235 39.237 38.000 0.004 0.000 1.409 36 I HN -0.127 nan 8.210 nan 0.000 0.494 37 P HA 0.094 nan 4.420 nan 0.000 0.269 37 P C -2.115 175.191 177.300 0.010 0.000 1.209 37 P CA -1.103 61.999 63.100 0.003 0.000 0.776 37 P CB 0.170 31.871 31.700 0.002 0.000 0.876 38 P HA -0.175 nan 4.420 nan 0.000 0.218 38 P C 0.814 178.124 177.300 0.016 0.000 1.149 38 P CA 1.463 64.573 63.100 0.015 0.000 0.817 38 P CB -0.215 31.492 31.700 0.013 0.000 0.785 39 D N -0.922 119.486 120.400 0.013 0.000 2.378 39 D HA -0.138 4.501 4.640 -0.001 0.000 0.227 39 D C 1.315 177.624 176.300 0.015 0.000 1.012 39 D CA 0.835 54.843 54.000 0.014 0.000 0.905 39 D CB -0.851 39.956 40.800 0.011 0.000 0.895 39 D HN 0.258 nan 8.370 nan 0.000 0.532 40 Q N -0.575 119.236 119.800 0.017 0.000 2.282 40 Q HA 0.147 4.486 4.340 -0.001 0.000 0.206 40 Q C -0.002 176.014 176.000 0.027 0.000 0.878 40 Q CA -0.055 55.760 55.803 0.020 0.000 0.944 40 Q CB 0.609 29.357 28.738 0.017 0.000 1.100 40 Q HN 0.388 nan 8.270 nan 0.000 0.509 41 Q N 1.049 120.867 119.800 0.029 0.000 2.303 41 Q HA 0.406 4.745 4.340 -0.001 0.000 0.257 41 Q C -0.790 175.228 176.000 0.030 0.000 0.941 41 Q CA -0.216 55.610 55.803 0.038 0.000 0.931 41 Q CB 1.180 29.943 28.738 0.042 0.000 1.215 41 Q HN -0.098 nan 8.270 nan 0.000 0.437 42 R N 2.279 122.799 120.500 0.034 0.000 2.393 42 R HA 0.481 4.821 4.340 -0.001 0.000 0.315 42 R C -1.118 175.200 176.300 0.029 0.000 0.952 42 R CA -0.229 55.887 56.100 0.025 0.000 0.842 42 R CB 1.045 31.360 30.300 0.024 0.000 1.163 42 R HN 0.478 nan 8.270 nan 0.000 0.450 43 L N 4.505 125.734 121.223 0.009 0.000 2.313 43 L HA 0.585 4.924 4.340 -0.001 0.000 0.283 43 L C -0.528 176.343 176.870 0.002 0.000 1.013 43 L CA -0.709 54.135 54.840 0.006 0.000 0.816 43 L CB 1.327 43.367 42.059 -0.032 0.000 1.236 43 L HN 0.386 nan 8.230 nan 0.000 0.419 44 I N 3.110 123.717 120.570 0.061 0.000 2.465 44 I HA 0.428 4.597 4.170 -0.001 0.000 0.291 44 I C -0.910 175.318 176.117 0.184 0.000 1.014 44 I CA -0.435 60.912 61.300 0.078 0.000 1.093 44 I CB 1.810 39.848 38.000 0.062 0.000 1.267 44 I HN 0.392 nan 8.210 nan 0.000 0.431 45 F N 5.508 125.435 119.950 -0.038 0.000 2.539 45 F HA 0.752 5.277 4.527 -0.004 0.000 0.318 45 F C 0.437 176.252 175.800 0.026 0.000 1.135 45 F CA 0.334 58.334 58.000 -0.001 0.000 0.915 45 F CB 1.510 40.477 39.000 -0.055 0.000 1.176 45 F HN 0.878 nan 8.300 nan 0.000 0.440 46 A N 3.958 126.441 122.820 -0.562 0.000 5.327 46 A HA -0.051 4.269 4.320 -0.001 0.000 0.280 46 A C 1.101 178.594 177.584 -0.152 0.000 2.126 46 A CA 0.704 52.520 52.037 -0.369 0.000 0.716 46 A CB -2.085 16.742 19.000 -0.289 0.000 1.154 46 A HN 2.048 nan 8.150 nan 0.000 0.349 47 G N 0.308 109.049 108.800 -0.098 0.000 3.899 47 G HA2 0.504 4.463 3.960 -0.001 0.000 0.293 47 G HA3 0.504 4.463 3.960 -0.001 0.000 0.293 47 G C 0.093 174.979 174.900 -0.023 0.000 1.054 47 G CA 1.083 46.145 45.100 -0.063 0.000 0.846 47 G HN 1.133 nan 8.290 nan 0.000 0.525 48 K N -0.363 120.038 120.400 0.001 0.000 2.270 48 K HA 0.533 4.852 4.320 -0.001 0.000 0.255 48 K C -0.692 175.922 176.600 0.023 0.000 0.936 48 K CA -0.834 55.477 56.287 0.040 0.000 0.809 48 K CB 1.991 34.551 32.500 0.101 0.000 1.131 48 K HN 0.003 nan 8.250 nan 0.000 0.427 49 Q N 4.024 123.836 119.800 0.021 0.000 2.304 49 Q HA 0.172 4.511 4.340 -0.001 0.000 0.260 49 Q C -0.755 175.211 176.000 -0.058 0.000 0.965 49 Q CA -0.526 55.270 55.803 -0.011 0.000 0.898 49 Q CB 0.682 29.427 28.738 0.011 0.000 1.196 49 Q HN 0.611 nan 8.270 nan 0.000 0.402 50 L N 3.576 124.684 121.223 -0.192 0.000 2.380 50 L HA 0.289 4.628 4.340 -0.001 0.000 0.273 50 L C 0.091 176.923 176.870 -0.063 0.000 1.138 50 L CA 0.025 54.641 54.840 -0.373 0.000 0.832 50 L CB 0.591 42.351 42.059 -0.498 0.000 1.124 50 L HN 0.612 nan 8.230 nan 0.000 0.454 51 E N 1.282 121.547 120.200 0.109 0.000 2.195 51 E HA 0.121 4.470 4.350 -0.001 0.000 0.271 51 E C -0.340 176.331 176.600 0.118 0.000 0.923 51 E CA -0.790 55.683 56.400 0.122 0.000 0.790 51 E CB 1.853 31.651 29.700 0.164 0.000 1.155 51 E HN 0.505 nan 8.360 nan 0.000 0.402 52 D N 2.243 122.685 120.400 0.071 0.000 2.265 52 D HA -0.113 4.526 4.640 -0.001 0.000 0.208 52 D C 1.805 178.143 176.300 0.063 0.000 0.977 52 D CA 0.831 54.866 54.000 0.058 0.000 0.871 52 D CB -0.268 40.554 40.800 0.037 0.000 0.925 52 D HN 0.746 nan 8.370 nan 0.000 0.485 53 G N 0.232 109.073 108.800 0.068 0.000 2.499 53 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.221 53 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.221 53 G C 0.988 175.919 174.900 0.051 0.000 1.109 53 G CA 0.613 45.745 45.100 0.053 0.000 0.749 53 G HN 0.192 nan 8.290 nan 0.000 0.568 54 R N -1.031 119.522 120.500 0.088 0.000 2.960 54 R HA 0.536 4.875 4.340 -0.001 0.000 0.249 54 R C -0.332 176.027 176.300 0.099 0.000 1.192 54 R CA -0.253 55.898 56.100 0.084 0.000 1.035 54 R CB 0.857 31.239 30.300 0.136 0.000 1.234 54 R HN 0.169 nan 8.270 nan 0.000 0.493 55 T N -2.384 112.215 114.554 0.075 0.000 2.950 55 T HA 0.350 4.700 4.350 -0.001 0.000 0.288 55 T C 1.601 176.383 174.700 0.136 0.000 1.035 55 T CA -0.912 61.232 62.100 0.073 0.000 1.028 55 T CB 0.907 69.789 68.868 0.024 0.000 1.109 55 T HN 0.418 nan 8.240 nan 0.000 0.514 56 L N 1.073 122.348 121.223 0.087 0.000 2.079 56 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 56 L C 3.137 180.055 176.870 0.080 0.000 1.081 56 L CA 1.845 56.730 54.840 0.075 0.000 0.752 56 L CB -0.880 41.163 42.059 -0.027 0.000 0.896 56 L HN 0.952 nan 8.230 nan 0.000 0.433 57 S N -1.058 114.661 115.700 0.033 0.000 2.400 57 S HA -0.212 4.257 4.470 -0.001 0.000 0.232 57 S C 1.521 176.121 174.600 0.001 0.000 1.025 57 S CA 1.342 59.550 58.200 0.014 0.000 0.993 57 S CB -0.472 62.726 63.200 -0.003 0.000 0.808 57 S HN 0.380 nan 8.310 nan 0.000 0.478 58 D N 0.728 121.103 120.400 -0.041 0.000 2.221 58 D HA -0.056 4.584 4.640 -0.001 0.000 0.204 58 D C 0.774 176.883 176.300 -0.318 0.000 0.982 58 D CA 1.034 54.916 54.000 -0.197 0.000 0.857 58 D CB -0.297 40.319 40.800 -0.306 0.000 0.934 58 D HN 0.619 nan 8.370 nan 0.000 0.475 59 Y N 0.191 120.517 120.300 0.044 0.000 2.485 59 Y HA 0.169 4.721 4.550 0.003 0.000 0.260 59 Y C 0.684 176.687 175.900 0.171 0.000 1.173 59 Y CA -0.348 57.821 58.100 0.115 0.000 1.252 59 Y CB -0.088 38.444 38.460 0.119 0.000 1.123 59 Y HN -0.138 nan 8.280 nan 0.000 0.524 60 N N 0.198 119.009 118.700 0.185 0.000 2.741 60 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 60 N C -0.341 175.267 175.510 0.164 0.000 1.112 60 N CA 0.704 53.860 53.050 0.176 0.000 0.750 60 N CB -1.476 37.140 38.487 0.215 0.000 1.119 60 N HN 0.352 nan 8.380 nan 0.000 0.561 61 I N 1.467 122.029 120.570 -0.014 0.000 2.648 61 I HA -0.060 4.109 4.170 -0.001 0.000 0.284 61 I C 1.036 177.074 176.117 -0.131 0.000 1.153 61 I CA 0.865 61.981 61.300 -0.307 0.000 1.426 61 I CB 0.503 38.223 38.000 -0.467 0.000 1.381 61 I HN 0.008 nan 8.210 nan 0.000 0.571 62 Q N 5.204 124.937 119.800 -0.113 0.000 2.668 62 Q HA 0.436 4.775 4.340 -0.001 0.000 0.298 62 Q C -0.923 175.034 176.000 -0.071 0.000 1.071 62 Q CA -1.254 54.520 55.803 -0.047 0.000 0.789 62 Q CB 1.905 30.655 28.738 0.019 0.000 1.497 62 Q HN 0.430 nan 8.270 nan 0.000 0.460 63 K N 1.336 121.706 120.400 -0.049 0.000 2.511 63 K HA -0.083 4.236 4.320 -0.001 0.000 0.280 63 K C -0.254 176.320 176.600 -0.043 0.000 1.008 63 K CA 0.703 56.950 56.287 -0.067 0.000 1.050 63 K CB 0.161 32.639 32.500 -0.036 0.000 0.889 63 K HN 0.643 nan 8.250 nan 0.000 0.484 64 E N -0.072 120.057 120.200 -0.118 0.000 3.673 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.309 64 E C -0.810 175.888 176.600 0.162 0.000 0.819 64 E CA 0.821 57.222 56.400 0.002 0.000 1.111 64 E CB -0.895 28.938 29.700 0.220 0.000 1.561 64 E HN 0.590 nan 8.360 nan 0.000 0.450 65 S N 0.478 116.205 115.700 0.045 0.000 2.563 65 S HA 0.155 4.624 4.470 -0.001 0.000 0.284 65 S C 0.294 174.976 174.600 0.136 0.000 1.331 65 S CA 0.381 58.648 58.200 0.112 0.000 1.047 65 S CB 0.961 64.089 63.200 -0.120 0.000 0.859 65 S HN 0.184 nan 8.310 nan 0.000 0.514 66 T N 3.955 118.649 114.554 0.233 0.000 2.771 66 T HA 0.526 4.875 4.350 -0.001 0.000 0.281 66 T C -0.232 174.557 174.700 0.149 0.000 0.982 66 T CA -0.542 61.647 62.100 0.147 0.000 0.978 66 T CB 0.243 69.165 68.868 0.089 0.000 0.930 66 T HN 0.362 nan 8.240 nan 0.000 0.447 67 L N 2.754 123.974 121.223 -0.005 0.000 2.334 67 L HA 0.571 4.910 4.340 -0.001 0.000 0.273 67 L C 0.174 176.974 176.870 -0.117 0.000 1.013 67 L CA -1.271 53.587 54.840 0.030 0.000 0.816 67 L CB 1.207 43.244 42.059 -0.037 0.000 1.278 67 L HN 0.522 nan 8.230 nan 0.000 0.431 68 H N 2.550 121.640 119.070 0.033 0.000 2.489 68 H HA 0.348 4.903 4.556 -0.002 0.000 0.322 68 H C -0.921 174.410 175.328 0.005 0.000 1.091 68 H CA -0.602 55.453 56.048 0.012 0.000 1.291 68 H CB 2.736 32.509 29.762 0.018 0.000 1.436 68 H HN 0.244 nan 8.280 nan 0.000 0.480 69 L N 4.809 126.086 121.223 0.089 0.000 2.280 69 L HA 0.261 4.600 4.340 -0.001 0.000 0.287 69 L C -0.988 175.943 176.870 0.103 0.000 1.023 69 L CA -0.537 54.356 54.840 0.088 0.000 0.819 69 L CB 0.981 43.103 42.059 0.104 0.000 1.212 69 L HN 0.274 nan 8.230 nan 0.000 0.420 70 V N 6.393 126.356 119.914 0.083 0.000 2.384 70 V HA 0.481 4.600 4.120 -0.001 0.000 0.287 70 V C -0.035 176.091 176.094 0.052 0.000 1.020 70 V CA -0.623 61.717 62.300 0.065 0.000 0.850 70 V CB 1.428 33.280 31.823 0.049 0.000 0.987 70 V HN 0.553 nan 8.190 nan 0.000 0.436 71 L N 0.000 121.253 121.223 0.050 0.000 0.000 71 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 71 L CA 0.000 54.865 54.840 0.042 0.000 0.000 71 L CB 0.000 42.087 42.059 0.046 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000