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 3kit_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.006 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 3.656 124.060 120.400 0.008 0.000 6.320 3 K HA -0.108 4.212 4.320 -0.000 0.000 0.744 3 K C 0.207 176.815 176.600 0.013 0.000 1.766 3 K CA 0.337 56.629 56.287 0.009 0.000 1.669 3 K CB -0.445 32.057 32.500 0.004 0.000 2.014 3 K HN 0.591 nan 8.250 nan 0.000 0.322 4 M N 2.771 122.383 119.600 0.019 0.000 2.240 4 M HA 0.154 4.634 4.480 -0.000 0.000 0.317 4 M C 0.382 176.697 176.300 0.025 0.000 1.087 4 M CA 0.454 55.769 55.300 0.025 0.000 1.176 4 M CB 0.103 32.722 32.600 0.032 0.000 1.439 4 M HN 0.276 nan 8.290 nan 0.000 0.452 5 K N 0.749 121.166 120.400 0.028 0.000 2.123 5 K HA 0.431 4.751 4.320 -0.000 0.000 0.248 5 K C -0.105 176.520 176.600 0.041 0.000 0.969 5 K CA -0.720 55.581 56.287 0.025 0.000 0.882 5 K CB 1.551 34.059 32.500 0.013 0.000 1.080 5 K HN 0.793 nan 8.250 nan 0.000 0.441 6 T N -1.495 113.081 114.554 0.036 0.000 2.856 6 T HA 0.032 4.382 4.350 -0.000 0.000 0.292 6 T C 0.210 174.943 174.700 0.056 0.000 0.980 6 T CA -0.657 61.477 62.100 0.058 0.000 1.091 6 T CB 0.641 69.538 68.868 0.049 0.000 0.936 6 T HN 0.519 nan 8.240 nan 0.000 0.503 7 H N 3.102 122.180 119.070 0.012 0.000 3.330 7 H HA 0.135 4.691 4.556 -0.000 0.000 0.260 7 H C 0.738 176.072 175.328 0.009 0.000 1.439 7 H CA -0.247 55.807 56.048 0.009 0.000 1.540 7 H CB 0.418 30.185 29.762 0.007 0.000 1.698 7 H HN 0.641 nan 8.280 nan 0.000 0.516 8 K N 2.933 123.210 120.400 -0.205 0.000 2.173 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 8 K C 2.202 178.749 176.600 -0.088 0.000 1.046 8 K CA 1.257 57.472 56.287 -0.120 0.000 0.929 8 K CB -0.481 31.948 32.500 -0.119 0.000 0.720 8 K HN 0.779 nan 8.250 nan 0.000 0.453 9 G N -0.158 108.505 108.800 -0.229 0.000 2.422 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 9 G C 1.586 176.611 174.900 0.208 0.000 1.146 9 G CA 1.036 46.156 45.100 0.033 0.000 0.769 9 G HN 0.405 nan 8.290 nan 0.000 0.547 10 A N 0.679 123.747 122.820 0.413 0.000 1.854 10 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 10 A C 2.191 179.842 177.584 0.111 0.000 1.192 10 A CA 1.982 54.142 52.037 0.205 0.000 0.611 10 A CB -0.482 18.614 19.000 0.159 0.000 0.832 10 A HN 0.349 nan 8.150 nan 0.000 0.442 11 K N 0.258 120.720 120.400 0.103 0.000 2.059 11 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 11 K C 1.549 178.176 176.600 0.045 0.000 1.050 11 K CA 1.926 58.249 56.287 0.060 0.000 0.927 11 K CB -0.209 32.319 32.500 0.046 0.000 0.714 11 K HN 0.418 nan 8.250 nan 0.000 0.447 12 K N 0.063 120.488 120.400 0.042 0.000 2.574 12 K HA -0.117 4.203 4.320 -0.000 0.000 0.193 12 K C 1.297 177.917 176.600 0.032 0.000 1.035 12 K CA 0.990 57.294 56.287 0.029 0.000 0.982 12 K CB 0.051 32.562 32.500 0.019 0.000 0.795 12 K HN 0.374 nan 8.250 nan 0.000 0.491 13 R N -1.758 118.766 120.500 0.040 0.000 2.504 13 R HA 0.181 4.521 4.340 -0.000 0.000 0.341 13 R C -0.398 175.923 176.300 0.034 0.000 0.905 13 R CA -0.257 55.864 56.100 0.035 0.000 1.133 13 R CB 0.562 30.884 30.300 0.036 0.000 1.704 13 R HN -0.054 nan 8.270 nan 0.000 0.503 14 V N 1.036 120.971 119.914 0.036 0.000 2.962 14 V HA 0.557 4.677 4.120 -0.000 0.000 0.313 14 V C -1.569 174.543 176.094 0.030 0.000 1.099 14 V CA -0.845 61.474 62.300 0.032 0.000 0.971 14 V CB 2.581 34.420 31.823 0.026 0.000 1.028 14 V HN 0.253 nan 8.190 nan 0.000 0.430 15 K N 4.413 124.831 120.400 0.029 0.000 2.371 15 K HA 0.611 4.931 4.320 -0.000 0.000 0.251 15 K C -1.493 175.119 176.600 0.020 0.000 0.934 15 K CA -0.718 55.584 56.287 0.027 0.000 0.798 15 K CB 2.088 34.607 32.500 0.030 0.000 1.204 15 K HN 0.728 nan 8.250 nan 0.000 0.427 16 I N 3.838 124.414 120.570 0.010 0.000 2.362 16 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 16 I C 0.357 176.469 176.117 -0.008 0.000 0.994 16 I CA -0.226 61.068 61.300 -0.010 0.000 1.158 16 I CB 1.471 39.454 38.000 -0.028 0.000 1.315 16 I HN 0.855 nan 8.210 nan 0.000 0.451 17 T N 3.794 118.342 114.554 -0.010 0.000 2.773 17 T HA 0.347 4.697 4.350 -0.000 0.000 0.337 17 T C 1.254 175.944 174.700 -0.017 0.000 1.086 17 T CA 0.253 62.353 62.100 -0.001 0.000 0.998 17 T CB 0.753 69.630 68.868 0.016 0.000 1.281 17 T HN 0.700 nan 8.240 nan 0.000 0.525 18 A N 0.270 123.086 122.820 -0.007 0.000 1.874 18 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 18 A C 2.576 180.142 177.584 -0.030 0.000 1.189 18 A CA 1.333 53.363 52.037 -0.012 0.000 0.615 18 A CB -1.260 17.742 19.000 0.003 0.000 0.830 18 A HN 0.768 nan 8.150 nan 0.000 0.443 19 S N -1.013 114.667 115.700 -0.033 0.000 2.537 19 S HA 0.245 4.715 4.470 -0.000 0.000 0.240 19 S C 1.290 175.840 174.600 -0.082 0.000 0.981 19 S CA 1.017 59.186 58.200 -0.052 0.000 0.948 19 S CB -0.339 62.828 63.200 -0.055 0.000 0.759 19 S HN 1.747 nan 8.310 nan 0.000 0.531 20 G N 1.460 110.208 108.800 -0.087 0.000 2.203 20 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 20 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 20 G C -0.301 174.518 174.900 -0.136 0.000 1.058 20 G CA -0.368 44.667 45.100 -0.108 0.000 0.781 20 G HN 0.445 nan 8.290 nan 0.000 0.496 21 K N -0.623 119.687 120.400 -0.150 0.000 2.118 21 K HA 0.676 4.996 4.320 -0.000 0.000 0.254 21 K C -0.084 176.435 176.600 -0.136 0.000 0.961 21 K CA -0.918 55.230 56.287 -0.231 0.000 0.876 21 K CB 2.570 34.826 32.500 -0.407 0.000 1.077 21 K HN 0.015 nan 8.250 nan 0.000 0.440 22 V N 2.932 122.768 119.914 -0.129 0.000 2.328 22 V HA 0.183 4.303 4.120 -0.000 0.000 0.278 22 V C -0.470 175.642 176.094 0.031 0.000 1.021 22 V CA -0.778 61.498 62.300 -0.041 0.000 0.838 22 V CB 1.321 33.121 31.823 -0.039 0.000 0.999 22 V HN 0.434 nan 8.190 nan 0.000 0.447 23 V N 4.540 124.495 119.914 0.068 0.000 2.435 23 V HA 0.921 5.041 4.120 -0.000 0.000 0.290 23 V C 0.338 176.479 176.094 0.077 0.000 1.030 23 V CA -0.214 62.159 62.300 0.123 0.000 0.881 23 V CB 1.450 33.353 31.823 0.133 0.000 0.983 23 V HN 0.982 nan 8.190 nan 0.000 0.445 24 A N 5.160 128.026 122.820 0.077 0.000 2.594 24 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 24 A C -0.680 176.929 177.584 0.041 0.000 1.105 24 A CA -0.877 51.190 52.037 0.050 0.000 0.694 24 A CB 1.667 20.692 19.000 0.043 0.000 1.291 24 A HN 0.620 nan 8.150 nan 0.000 0.410 25 M N 2.002 121.621 119.600 0.031 0.000 2.238 25 M HA 0.154 4.634 4.480 -0.000 0.000 0.350 25 M C 0.320 176.633 176.300 0.022 0.000 1.321 25 M CA 0.128 55.442 55.300 0.023 0.000 1.097 25 M CB 0.020 32.633 32.600 0.021 0.000 1.713 25 M HN 0.512 nan 8.290 nan 0.000 0.455 26 K N 2.374 122.783 120.400 0.016 0.000 2.485 26 K HA 0.068 4.388 4.320 -0.000 0.000 0.277 26 K C 0.387 176.999 176.600 0.020 0.000 0.990 26 K CA 0.162 56.458 56.287 0.015 0.000 0.994 26 K CB 0.218 32.722 32.500 0.007 0.000 0.906 26 K HN 0.826 nan 8.250 nan 0.000 0.488 27 T N -1.909 112.659 114.554 0.023 0.000 2.928 27 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 27 T C 0.822 175.542 174.700 0.034 0.000 1.008 27 T CA 0.030 62.146 62.100 0.028 0.000 1.057 27 T CB 1.575 70.460 68.868 0.027 0.000 1.018 27 T HN 0.676 nan 8.240 nan 0.000 0.493 28 G N 1.598 110.426 108.800 0.046 0.000 2.155 28 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.130 28 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.130 28 G C -0.070 174.872 174.900 0.071 0.000 1.027 28 G CA -0.055 45.081 45.100 0.060 0.000 0.705 28 G HN 1.198 nan 8.290 nan 0.000 0.496 29 K N -0.791 119.653 120.400 0.073 0.000 3.394 29 K HA 0.542 4.862 4.320 -0.000 0.000 0.175 29 K C 0.726 177.379 176.600 0.088 0.000 1.047 29 K CA -0.916 55.418 56.287 0.080 0.000 0.814 29 K CB 0.520 33.051 32.500 0.051 0.000 0.803 29 K HN -0.015 nan 8.250 nan 0.000 0.522 30 R N 0.846 121.419 120.500 0.122 0.000 2.335 30 R HA 0.073 4.413 4.340 -0.000 0.000 0.210 30 R C 0.355 176.768 176.300 0.187 0.000 0.892 30 R CA 0.919 57.075 56.100 0.094 0.000 1.048 30 R CB 0.152 30.458 30.300 0.010 0.000 1.067 30 R HN 0.805 nan 8.270 nan 0.000 0.524 31 H N -2.775 116.320 119.070 0.041 0.000 3.566 31 H HA 0.065 4.621 4.556 -0.000 0.000 0.264 31 H C 0.733 176.101 175.328 0.068 0.000 1.090 31 H CA -0.399 55.677 56.048 0.047 0.000 1.158 31 H CB -0.483 29.297 29.762 0.029 0.000 2.135 31 H HN -0.142 nan 8.280 nan 0.000 0.859 32 L N 1.786 123.068 121.223 0.097 0.000 1.948 32 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 32 L C 0.685 177.616 176.870 0.102 0.000 1.074 32 L CA 1.386 56.235 54.840 0.014 0.000 0.753 32 L CB -1.376 40.738 42.059 0.091 0.000 0.888 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 N N -0.881 117.894 118.700 0.124 0.000 1.914 33 N HA -0.212 4.528 4.740 -0.000 0.000 0.307 33 N C 0.439 176.106 175.510 0.262 0.000 1.207 33 N CA 1.232 54.362 53.050 0.135 0.000 0.818 33 N CB 0.032 38.576 38.487 0.095 0.000 1.034 33 N HN 0.645 nan 8.380 nan 0.000 0.488 34 W N 0.490 121.778 121.300 -0.018 0.000 1.678 34 W HA -0.061 4.599 4.660 0.000 0.000 0.140 34 W C -1.290 175.220 176.519 -0.016 0.000 0.624 34 W CA -0.108 57.225 57.345 -0.019 0.000 0.767 34 W CB -0.153 29.288 29.460 -0.032 0.000 0.540 34 W HN 0.529 nan 8.180 nan 0.000 0.584 35 Q N 2.571 121.823 119.800 -0.913 0.000 3.605 35 Q HA 0.378 4.718 4.340 -0.000 0.000 0.222 35 Q C -1.404 174.225 176.000 -0.619 0.000 0.915 35 Q CA -0.313 54.806 55.803 -1.139 0.000 0.731 35 Q CB 0.501 28.022 28.738 -2.029 0.000 1.423 35 Q HN 0.164 nan 8.270 nan 0.000 0.446 36 K N 0.835 121.052 120.400 -0.305 0.000 2.378 36 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 36 K C -0.326 176.191 176.600 -0.138 0.000 0.931 36 K CA -0.797 55.392 56.287 -0.164 0.000 0.794 36 K CB 1.911 34.369 32.500 -0.070 0.000 1.181 36 K HN 0.499 nan 8.250 nan 0.000 0.425 37 S N 0.642 116.276 115.700 -0.111 0.000 2.573 37 S HA -0.047 4.423 4.470 -0.000 0.000 0.297 37 S C 1.412 175.972 174.600 -0.066 0.000 1.280 37 S CA 0.001 58.149 58.200 -0.088 0.000 1.061 37 S CB 0.758 63.919 63.200 -0.066 0.000 0.812 37 S HN 0.854 nan 8.310 nan 0.000 0.500 38 G N 2.360 111.123 108.800 -0.061 0.000 2.532 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.222 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.222 38 G C 1.217 176.097 174.900 -0.034 0.000 1.102 38 G CA 1.066 46.139 45.100 -0.044 0.000 0.742 38 G HN 0.848 nan 8.290 nan 0.000 0.577 39 K N 0.399 120.778 120.400 -0.036 0.000 2.026 39 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 39 K C 2.289 178.874 176.600 -0.025 0.000 1.048 39 K CA 1.503 57.772 56.287 -0.029 0.000 0.929 39 K CB -0.179 32.303 32.500 -0.030 0.000 0.713 39 K HN 0.468 nan 8.250 nan 0.000 0.439 40 E N 1.007 121.190 120.200 -0.028 0.000 1.996 40 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 40 E C 2.052 178.644 176.600 -0.012 0.000 1.002 40 E CA 1.775 58.164 56.400 -0.019 0.000 0.840 40 E CB -0.448 29.240 29.700 -0.021 0.000 0.786 40 E HN 0.469 nan 8.360 nan 0.000 0.469 41 I N -0.073 120.489 120.570 -0.013 0.000 2.462 41 I HA -0.331 3.839 4.170 -0.000 0.000 0.259 41 I C 2.540 178.654 176.117 -0.004 0.000 1.156 41 I CA 1.421 62.719 61.300 -0.003 0.000 1.417 41 I CB -0.527 37.469 38.000 -0.006 0.000 1.088 41 I HN 0.054 nan 8.210 nan 0.000 0.442 42 R N 1.633 122.127 120.500 -0.011 0.000 2.055 42 R HA -0.004 4.336 4.340 -0.000 0.000 0.221 42 R C 1.587 177.880 176.300 -0.011 0.000 1.154 42 R CA 0.641 56.734 56.100 -0.011 0.000 0.975 42 R CB -0.123 30.168 30.300 -0.016 0.000 0.869 42 R HN 0.459 nan 8.270 nan 0.000 0.437 43 Q N 1.357 121.149 119.800 -0.014 0.000 2.185 43 Q HA -0.052 4.288 4.340 -0.000 0.000 0.179 43 Q C -0.673 175.319 176.000 -0.012 0.000 0.810 43 Q CA 0.614 56.408 55.803 -0.016 0.000 1.021 43 Q CB 0.076 28.803 28.738 -0.018 0.000 1.244 43 Q HN -0.081 nan 8.270 nan 0.000 0.404 44 K N 0.540 120.935 120.400 -0.008 0.000 2.602 44 K HA 0.269 4.589 4.320 -0.000 0.000 0.201 44 K C 0.101 176.698 176.600 -0.004 0.000 1.070 44 K CA -0.196 56.089 56.287 -0.003 0.000 1.026 44 K CB 0.972 33.475 32.500 0.006 0.000 1.534 44 K HN 0.281 nan 8.250 nan 0.000 0.560 45 G N 0.481 109.274 108.800 -0.012 0.000 3.227 45 G HA2 0.399 4.359 3.960 -0.000 0.000 0.171 45 G HA3 0.399 4.359 3.960 -0.000 0.000 0.171 45 G C -0.395 174.500 174.900 -0.009 0.000 1.463 45 G CA -0.380 44.712 45.100 -0.012 0.000 1.016 45 G HN 0.344 nan 8.290 nan 0.000 0.594 46 R N -0.916 119.575 120.500 -0.015 0.000 2.893 46 R HA 0.663 5.003 4.340 -0.000 0.000 0.245 46 R C -0.469 175.817 176.300 -0.024 0.000 1.192 46 R CA -0.622 55.477 56.100 -0.002 0.000 1.077 46 R CB 1.817 32.127 30.300 0.016 0.000 1.253 46 R HN 0.698 nan 8.270 nan 0.000 0.505 47 K N -0.814 119.595 120.400 0.015 0.000 2.499 47 K HA 0.369 4.689 4.320 -0.000 0.000 0.284 47 K C -1.253 175.467 176.600 0.201 0.000 1.039 47 K CA -0.841 55.445 56.287 -0.002 0.000 0.873 47 K CB 0.965 33.464 32.500 -0.002 0.000 1.545 47 K HN 0.272 nan 8.250 nan 0.000 0.402 48 F N 0.225 120.174 119.950 -0.003 0.000 2.410 48 F HA 0.701 5.228 4.527 -0.000 0.000 0.324 48 F C -0.217 175.579 175.800 -0.006 0.000 1.093 48 F CA -1.277 56.720 58.000 -0.005 0.000 1.028 48 F CB 2.111 41.108 39.000 -0.006 0.000 1.309 48 F HN 0.128 nan 8.300 nan 0.000 0.499 49 V N 2.019 122.037 119.914 0.174 0.000 2.891 49 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 49 V C -1.430 174.675 176.094 0.018 0.000 1.171 49 V CA -0.754 61.591 62.300 0.074 0.000 0.943 49 V CB 1.882 33.727 31.823 0.038 0.000 1.037 49 V HN 0.460 nan 8.190 nan 0.000 0.427 50 L N 3.498 124.729 121.223 0.013 0.000 2.370 50 L HA 0.983 5.323 4.340 -0.000 0.000 0.266 50 L C 0.719 177.577 176.870 -0.020 0.000 1.002 50 L CA 0.800 55.629 54.840 -0.019 0.000 0.818 50 L CB 1.603 43.658 42.059 -0.007 0.000 1.325 50 L HN 1.596 nan 8.230 nan 0.000 0.418 51 A N 2.947 125.748 122.820 -0.033 0.000 3.275 51 A HA -0.335 3.985 4.320 -0.000 0.000 0.241 51 A C 1.567 179.134 177.584 -0.028 0.000 0.607 51 A CA 1.851 53.871 52.037 -0.028 0.000 1.181 51 A CB -1.798 17.192 19.000 -0.017 0.000 1.304 51 A HN 0.704 nan 8.150 nan 0.000 0.682 52 K N -0.204 120.182 120.400 -0.024 0.000 2.400 52 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 52 K C -0.899 175.681 176.600 -0.033 0.000 1.033 52 K CA 0.760 57.032 56.287 -0.025 0.000 1.021 52 K CB -0.171 32.320 32.500 -0.015 0.000 0.808 52 K HN 0.711 nan 8.250 nan 0.000 0.505 53 P HA -0.011 nan 4.420 nan 0.000 0.220 53 P C 0.487 177.753 177.300 -0.057 0.000 1.154 53 P CA 0.886 63.955 63.100 -0.051 0.000 0.837 53 P CB 0.409 32.067 31.700 -0.070 0.000 0.815 54 E N 0.854 121.019 120.200 -0.058 0.000 2.097 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 54 E C 2.234 178.805 176.600 -0.048 0.000 1.000 54 E CA 1.626 57.993 56.400 -0.056 0.000 0.804 54 E CB -0.614 29.056 29.700 -0.049 0.000 0.740 54 E HN 0.217 nan 8.360 nan 0.000 0.454 55 A N 1.040 123.833 122.820 -0.045 0.000 1.898 55 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 55 A C 2.026 179.579 177.584 -0.052 0.000 1.181 55 A CA 1.466 53.476 52.037 -0.045 0.000 0.620 55 A CB -0.308 18.665 19.000 -0.044 0.000 0.819 55 A HN 0.071 nan 8.150 nan 0.000 0.442 56 E N -0.017 120.152 120.200 -0.052 0.000 2.017 56 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 56 E C 2.229 178.805 176.600 -0.040 0.000 0.997 56 E CA 1.330 57.699 56.400 -0.051 0.000 0.804 56 E CB -0.268 29.408 29.700 -0.040 0.000 0.757 56 E HN 0.514 nan 8.360 nan 0.000 0.448 57 R N 0.021 120.494 120.500 -0.046 0.000 2.119 57 R HA -0.177 4.163 4.340 -0.000 0.000 0.246 57 R C 2.239 178.516 176.300 -0.037 0.000 1.146 57 R CA 1.420 57.490 56.100 -0.050 0.000 0.962 57 R CB -0.506 29.749 30.300 -0.075 0.000 0.863 57 R HN 0.263 nan 8.270 nan 0.000 0.442 58 I N 1.247 121.796 120.570 -0.034 0.000 2.335 58 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 58 I C 1.782 177.899 176.117 0.000 0.000 1.129 58 I CA 1.593 62.882 61.300 -0.019 0.000 1.402 58 I CB -0.572 37.416 38.000 -0.021 0.000 1.069 58 I HN 0.213 nan 8.210 nan 0.000 0.424 59 K N 0.215 120.612 120.400 -0.005 0.000 2.418 59 K HA 0.103 4.422 4.320 -0.000 0.000 0.195 59 K C 0.635 177.269 176.600 0.058 0.000 1.035 59 K CA 0.391 56.692 56.287 0.023 0.000 1.003 59 K CB 0.250 32.741 32.500 -0.014 0.000 0.793 59 K HN 0.263 nan 8.250 nan 0.000 0.494 60 L N 2.703 123.950 121.223 0.040 0.000 2.599 60 L HA 0.218 4.558 4.340 -0.000 0.000 0.241 60 L C 0.947 177.857 176.870 0.066 0.000 1.207 60 L CA -0.358 54.516 54.840 0.056 0.000 0.987 60 L CB 0.345 42.429 42.059 0.040 0.000 1.318 60 L HN 0.060 nan 8.230 nan 0.000 0.458 61 L N -0.941 120.334 121.223 0.087 0.000 1.995 61 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 61 L C 1.986 178.996 176.870 0.232 0.000 1.098 61 L CA 0.692 55.612 54.840 0.133 0.000 0.762 61 L CB -0.616 41.502 42.059 0.099 0.000 0.900 61 L HN 0.238 nan 8.230 nan 0.000 0.441 62 L N 0.685 121.992 121.223 0.139 0.000 2.127 62 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 62 L C 0.056 176.991 176.870 0.107 0.000 1.089 62 L CA 0.975 55.868 54.840 0.088 0.000 0.757 62 L CB -2.166 39.913 42.059 0.034 0.000 0.899 62 L HN 0.404 nan 8.230 nan 0.000 0.434 63 P HA -0.180 nan 4.420 nan 0.000 0.226 63 P C 0.152 177.569 177.300 0.194 0.000 1.153 63 P CA 0.563 63.730 63.100 0.111 0.000 0.777 63 P CB 0.054 31.803 31.700 0.081 0.000 0.794 64 Y N 0.000 120.303 120.300 0.005 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.102 58.100 0.002 0.000 1.940 64 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758