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 1vsa_1_a 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 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 K N -1.068 119.340 120.400 0.014 0.000 10.660 3 K HA -0.215 4.105 4.320 0.000 0.000 0.523 3 K C 0.409 177.021 176.600 0.021 0.000 0.379 3 K CA 2.436 58.733 56.287 0.017 0.000 1.947 3 K CB -1.756 30.753 32.500 0.015 0.000 0.758 3 K HN 0.757 nan 8.250 nan 0.000 1.189 4 M N 0.794 120.407 119.600 0.021 0.000 3.724 4 M HA -0.169 4.311 4.480 0.000 0.000 0.163 4 M C -0.197 176.122 176.300 0.031 0.000 1.462 4 M CA 1.038 56.353 55.300 0.026 0.000 0.994 4 M CB -1.067 31.548 32.600 0.025 0.000 1.317 4 M HN 0.327 nan 8.290 nan 0.000 0.455 5 K N 0.371 120.790 120.400 0.031 0.000 2.449 5 K HA 0.304 4.624 4.320 0.000 0.000 0.237 5 K C 0.661 177.284 176.600 0.038 0.000 1.265 5 K CA 0.218 56.523 56.287 0.030 0.000 1.193 5 K CB -0.043 32.469 32.500 0.021 0.000 1.515 5 K HN 0.512 nan 8.250 nan 0.000 0.259 6 T N 1.293 115.876 114.554 0.047 0.000 2.466 6 T HA -0.301 4.049 4.350 0.000 0.000 0.264 6 T C -0.232 174.514 174.700 0.077 0.000 0.951 6 T CA 0.426 62.563 62.100 0.061 0.000 1.258 6 T CB -0.029 68.871 68.868 0.054 0.000 1.042 6 T HN 0.713 nan 8.240 nan 0.000 0.413 7 H N 4.219 123.294 119.070 0.009 0.000 2.581 7 H HA 0.281 4.837 4.556 0.000 0.000 0.308 7 H C 1.223 176.556 175.328 0.009 0.000 1.040 7 H CA -0.945 55.108 56.048 0.008 0.000 1.231 7 H CB 0.935 30.700 29.762 0.004 0.000 1.396 7 H HN 0.634 nan 8.280 nan 0.000 0.467 8 K N 3.516 123.608 120.400 -0.514 0.000 2.032 8 K HA -0.178 4.142 4.320 0.000 0.000 0.218 8 K C 1.987 178.442 176.600 -0.242 0.000 1.054 8 K CA 1.451 57.536 56.287 -0.337 0.000 0.941 8 K CB -0.981 31.339 32.500 -0.299 0.000 0.720 8 K HN 0.767 nan 8.250 nan 0.000 0.449 9 G N 1.421 109.975 108.800 -0.410 0.000 2.672 9 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 9 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 9 G C 1.763 176.790 174.900 0.212 0.000 1.238 9 G CA 2.539 47.736 45.100 0.162 0.000 0.791 9 G HN 0.456 nan 8.290 nan 0.000 0.606 10 A N 0.772 123.814 122.820 0.370 0.000 1.909 10 A HA -0.255 4.065 4.320 0.000 0.000 0.221 10 A C 2.249 179.894 177.584 0.103 0.000 1.223 10 A CA 2.748 54.889 52.037 0.174 0.000 0.658 10 A CB -0.624 18.469 19.000 0.155 0.000 0.831 10 A HN 0.493 nan 8.150 nan 0.000 0.462 11 K N -0.115 120.341 120.400 0.094 0.000 2.362 11 K HA -0.095 4.225 4.320 0.000 0.000 0.200 11 K C 1.606 178.224 176.600 0.030 0.000 1.046 11 K CA 1.255 57.569 56.287 0.045 0.000 0.952 11 K CB -0.147 32.371 32.500 0.029 0.000 0.753 11 K HN 0.527 nan 8.250 nan 0.000 0.466 12 K N 0.238 120.658 120.400 0.032 0.000 2.362 12 K HA -0.108 4.212 4.320 0.000 0.000 0.200 12 K C 1.782 178.398 176.600 0.026 0.000 1.046 12 K CA 0.949 57.250 56.287 0.022 0.000 0.952 12 K CB 0.199 32.714 32.500 0.024 0.000 0.753 12 K HN 0.248 nan 8.250 nan 0.000 0.466 13 R N -0.352 120.167 120.500 0.032 0.000 3.007 13 R HA 0.169 4.509 4.340 0.000 0.000 0.162 13 R C 1.255 177.569 176.300 0.023 0.000 1.083 13 R CA -0.162 55.954 56.100 0.026 0.000 1.093 13 R CB -0.710 29.606 30.300 0.027 0.000 1.305 13 R HN -0.156 nan 8.270 nan 0.000 0.511 14 V N 2.171 122.100 119.914 0.026 0.000 3.681 14 V HA 0.121 4.241 4.120 0.000 0.000 0.298 14 V C 0.279 176.384 176.094 0.018 0.000 1.097 14 V CA 0.228 62.541 62.300 0.022 0.000 1.125 14 V CB 0.118 31.954 31.823 0.022 0.000 1.140 14 V HN 0.444 nan 8.190 nan 0.000 0.476 15 K N 0.676 121.085 120.400 0.015 0.000 2.639 15 K HA 0.333 4.653 4.320 0.000 0.000 0.279 15 K C -1.762 174.843 176.600 0.008 0.000 0.976 15 K CA -0.745 55.549 56.287 0.011 0.000 0.861 15 K CB 1.578 34.088 32.500 0.016 0.000 1.436 15 K HN 0.514 nan 8.250 nan 0.000 0.400 16 I N 4.252 124.822 120.570 -0.000 0.000 2.307 16 I HA 0.212 4.382 4.170 0.000 0.000 0.287 16 I C -0.249 175.873 176.117 0.008 0.000 1.054 16 I CA 0.150 61.449 61.300 -0.002 0.000 1.218 16 I CB 0.489 38.473 38.000 -0.027 0.000 1.398 16 I HN 0.690 nan 8.210 nan 0.000 0.475 17 T N 4.963 119.526 114.554 0.016 0.000 2.784 17 T HA 0.399 4.749 4.350 0.000 0.000 0.291 17 T C 1.467 176.177 174.700 0.017 0.000 0.942 17 T CA 0.130 62.241 62.100 0.018 0.000 1.161 17 T CB 0.731 69.610 68.868 0.019 0.000 0.885 17 T HN 0.985 nan 8.240 nan 0.000 0.534 18 A N 4.800 127.631 122.820 0.019 0.000 2.042 18 A HA -0.361 3.959 4.320 0.000 0.000 0.322 18 A C 2.436 180.030 177.584 0.016 0.000 4.743 18 A CA 3.762 55.811 52.037 0.020 0.000 1.021 18 A CB -2.357 16.654 19.000 0.020 0.000 0.497 18 A HN 2.075 nan 8.150 nan 0.000 0.441 19 S N -0.110 115.600 115.700 0.016 0.000 2.523 19 S HA 0.153 4.623 4.470 0.000 0.000 0.264 19 S C 2.234 176.840 174.600 0.011 0.000 0.978 19 S CA 1.516 59.725 58.200 0.015 0.000 0.963 19 S CB -1.531 61.680 63.200 0.018 0.000 0.737 19 S HN 2.665 nan 8.310 nan 0.000 0.528 20 G N 0.417 109.220 108.800 0.006 0.000 2.148 20 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 20 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 20 G C -0.111 174.789 174.900 -0.000 0.000 0.981 20 G CA 0.304 45.401 45.100 -0.004 0.000 0.670 20 G HN 0.637 nan 8.290 nan 0.000 0.528 21 K N 0.362 120.771 120.400 0.016 0.000 2.339 21 K HA 0.427 4.747 4.320 0.000 0.000 0.286 21 K C 0.671 177.292 176.600 0.036 0.000 1.050 21 K CA -0.539 55.769 56.287 0.034 0.000 0.956 21 K CB 1.843 34.378 32.500 0.057 0.000 0.990 21 K HN 0.028 nan 8.250 nan 0.000 0.475 22 V N 5.059 124.994 119.914 0.035 0.000 2.302 22 V HA 0.030 4.150 4.120 0.000 0.000 0.244 22 V C -0.030 176.114 176.094 0.084 0.000 1.160 22 V CA -0.196 62.124 62.300 0.033 0.000 1.127 22 V CB -0.646 31.178 31.823 0.002 0.000 1.253 22 V HN 0.411 nan 8.190 nan 0.000 0.496 23 V N 2.854 122.809 119.914 0.070 0.000 2.864 23 V HA 1.043 5.163 4.120 0.000 0.000 0.314 23 V C 0.182 176.304 176.094 0.046 0.000 1.073 23 V CA -0.069 62.278 62.300 0.078 0.000 0.956 23 V CB 1.673 33.533 31.823 0.061 0.000 1.023 23 V HN 0.884 nan 8.190 nan 0.000 0.435 24 A N 2.920 125.765 122.820 0.041 0.000 2.428 24 A HA 0.705 5.025 4.320 0.000 0.000 0.304 24 A C -0.902 176.691 177.584 0.015 0.000 1.085 24 A CA -0.677 51.374 52.037 0.025 0.000 0.605 24 A CB 0.886 19.902 19.000 0.027 0.000 1.393 24 A HN 0.566 nan 8.150 nan 0.000 0.541 25 M N 0.471 120.077 119.600 0.009 0.000 2.113 25 M HA 0.265 4.745 4.480 0.000 0.000 0.288 25 M C 0.664 176.965 176.300 0.002 0.000 1.225 25 M CA 0.817 56.116 55.300 -0.001 0.000 1.148 25 M CB 0.177 32.775 32.600 -0.003 0.000 1.388 25 M HN 0.779 nan 8.290 nan 0.000 0.469 26 K N -0.277 120.119 120.400 -0.007 0.000 2.750 26 K HA 0.505 4.825 4.320 0.000 0.000 0.272 26 K C -0.671 175.925 176.600 -0.006 0.000 0.975 26 K CA -0.291 55.993 56.287 -0.004 0.000 1.410 26 K CB 1.043 33.534 32.500 -0.014 0.000 3.286 26 K HN 0.781 nan 8.250 nan 0.000 1.039 27 T N -1.559 112.988 114.554 -0.011 0.000 3.295 27 T HA 0.627 4.976 4.350 0.000 0.000 0.331 27 T C -0.064 174.626 174.700 -0.017 0.000 1.142 27 T CA -0.413 61.681 62.100 -0.011 0.000 1.078 27 T CB 1.765 70.632 68.868 -0.002 0.000 1.150 27 T HN 0.720 nan 8.240 nan 0.000 0.465 28 G N 2.203 110.991 108.800 -0.020 0.000 2.693 28 G HA2 0.142 4.102 3.960 0.000 0.000 0.119 28 G HA3 0.142 4.102 3.960 0.000 0.000 0.119 28 G C 0.017 174.907 174.900 -0.015 0.000 1.063 28 G CA -0.303 44.783 45.100 -0.022 0.000 1.405 28 G HN 0.795 nan 8.290 nan 0.000 0.626 29 K N 1.733 122.116 120.400 -0.027 0.000 2.965 29 K HA 0.019 4.339 4.320 0.000 0.000 0.248 29 K C 1.158 177.734 176.600 -0.038 0.000 0.874 29 K CA -0.008 56.272 56.287 -0.012 0.000 1.063 29 K CB -0.372 32.114 32.500 -0.023 0.000 0.923 29 K HN 0.289 nan 8.250 nan 0.000 0.461 30 R N 1.461 121.942 120.500 -0.032 0.000 4.708 30 R HA -0.143 4.197 4.340 0.000 0.000 0.186 30 R C -0.751 175.563 176.300 0.022 0.000 2.380 30 R CA 0.490 56.552 56.100 -0.063 0.000 1.901 30 R CB -0.756 29.548 30.300 0.007 0.000 1.171 30 R HN 0.438 nan 8.270 nan 0.000 0.716 31 H N -1.052 118.049 119.070 0.053 0.000 3.031 31 H HA -0.187 4.369 4.556 0.000 0.000 0.293 31 H C 0.882 176.254 175.328 0.074 0.000 1.305 31 H CA 0.750 56.830 56.048 0.053 0.000 1.162 31 H CB -1.436 28.347 29.762 0.036 0.000 1.341 31 H HN 0.505 nan 8.280 nan 0.000 0.413 32 L N -0.359 120.984 121.223 0.199 0.000 3.720 32 L HA -0.363 3.977 4.340 0.000 0.000 0.056 32 L C 0.879 177.893 176.870 0.240 0.000 4.318 32 L CA 2.874 57.862 54.840 0.248 0.000 0.635 32 L CB -1.421 40.747 42.059 0.182 0.000 3.500 32 L HN 0.588 nan 8.230 nan 0.000 0.935 33 N N -1.446 117.356 118.700 0.170 0.000 2.686 33 N HA -0.278 4.462 4.740 0.000 0.000 0.249 33 N C 0.027 175.666 175.510 0.214 0.000 1.082 33 N CA 1.498 54.634 53.050 0.143 0.000 0.725 33 N CB -1.169 37.387 38.487 0.114 0.000 1.009 33 N HN 0.782 nan 8.380 nan 0.000 0.545 34 W N -0.776 120.536 121.300 0.019 0.000 3.864 34 W HA 0.240 4.900 4.660 0.000 0.000 0.197 34 W C 0.829 177.356 176.519 0.012 0.000 1.100 34 W CA 1.313 58.666 57.345 0.013 0.000 1.557 34 W CB 0.217 29.684 29.460 0.011 0.000 0.673 34 W HN 0.075 nan 8.180 nan 0.000 0.888 35 Q N 0.346 119.928 119.800 -0.363 0.000 1.384 35 Q HA -0.272 4.068 4.340 0.000 0.000 0.281 35 Q C -0.203 175.162 176.000 -1.058 0.000 0.927 35 Q CA 1.793 57.277 55.803 -0.532 0.000 0.937 35 Q CB -2.012 26.525 28.738 -0.336 0.000 2.700 35 Q HN 0.156 nan 8.270 nan 0.000 0.494 36 K N 1.713 121.539 120.400 -0.956 0.000 4.634 36 K HA -0.159 4.161 4.320 0.000 0.000 0.377 36 K C 0.974 177.067 176.600 -0.845 0.000 0.733 36 K CA 1.009 56.791 56.287 -0.842 0.000 0.858 36 K CB -0.843 31.250 32.500 -0.678 0.000 2.004 36 K HN 0.503 nan 8.250 nan 0.000 0.310 37 S N 1.127 116.580 115.700 -0.412 0.000 2.413 37 S HA -0.282 4.188 4.470 0.000 0.000 0.237 37 S C 2.115 176.640 174.600 -0.125 0.000 1.044 37 S CA 1.315 59.373 58.200 -0.238 0.000 1.024 37 S CB -0.528 62.596 63.200 -0.126 0.000 0.829 37 S HN 0.877 nan 8.310 nan 0.000 0.475 38 G N 2.419 111.179 108.800 -0.066 0.000 3.248 38 G HA2 -0.243 3.717 3.960 0.000 0.000 0.228 38 G HA3 -0.243 3.717 3.960 0.000 0.000 0.228 38 G C 0.335 175.388 174.900 0.255 0.000 1.100 38 G CA 1.397 46.572 45.100 0.125 0.000 0.750 38 G HN 0.600 nan 8.290 nan 0.000 1.046 39 K N -1.000 119.752 120.400 0.587 0.000 2.774 39 K HA 0.270 4.590 4.320 0.000 0.000 0.283 39 K C -0.304 176.422 176.600 0.210 0.000 1.050 39 K CA 0.376 56.935 56.287 0.454 0.000 0.872 39 K CB 0.989 33.599 32.500 0.184 0.000 1.434 39 K HN 0.621 nan 8.250 nan 0.000 0.372 40 E N 0.788 120.969 120.200 -0.031 0.000 1.910 40 E HA -0.163 4.187 4.350 0.000 0.000 0.257 40 E C 1.081 177.525 176.600 -0.260 0.000 1.040 40 E CA 0.850 57.046 56.400 -0.340 0.000 1.879 40 E CB -0.973 28.231 29.700 -0.827 0.000 3.543 40 E HN 0.412 nan 8.360 nan 0.000 0.985 41 I N 2.123 122.493 120.570 -0.332 0.000 4.215 41 I HA -0.491 3.679 4.170 0.000 0.000 0.124 41 I C 2.242 178.331 176.117 -0.047 0.000 0.688 41 I CA 3.134 64.398 61.300 -0.059 0.000 0.823 41 I CB -1.954 36.184 38.000 0.230 0.000 0.678 41 I HN 0.615 nan 8.210 nan 0.000 0.238 42 R N 0.319 120.824 120.500 0.008 0.000 2.310 42 R HA -0.374 3.966 4.340 0.000 0.000 0.200 42 R C 0.700 176.981 176.300 -0.033 0.000 1.076 42 R CA 2.639 58.736 56.100 -0.004 0.000 0.499 42 R CB -0.922 29.376 30.300 -0.004 0.000 0.797 42 R HN 0.673 nan 8.270 nan 0.000 0.279 43 Q N 1.072 120.839 119.800 -0.055 0.000 3.130 43 Q HA -0.093 4.247 4.340 0.000 0.000 0.382 43 Q C -0.416 175.550 176.000 -0.057 0.000 1.060 43 Q CA 1.651 57.417 55.803 -0.062 0.000 1.211 43 Q CB 0.317 29.005 28.738 -0.083 0.000 1.041 43 Q HN 0.295 nan 8.270 nan 0.000 0.440 44 K N 0.426 120.797 120.400 -0.050 0.000 2.670 44 K HA 0.810 5.130 4.320 0.000 0.000 0.289 44 K C -0.616 175.957 176.600 -0.046 0.000 1.045 44 K CA 0.043 56.302 56.287 -0.047 0.000 0.834 44 K CB 0.929 33.403 32.500 -0.043 0.000 1.531 44 K HN 0.596 nan 8.250 nan 0.000 0.376 45 G N 0.281 109.056 108.800 -0.043 0.000 2.373 45 G HA2 0.258 4.218 3.960 0.000 0.000 0.250 45 G HA3 0.258 4.218 3.960 0.000 0.000 0.250 45 G C -1.570 173.306 174.900 -0.040 0.000 1.304 45 G CA -0.633 44.441 45.100 -0.043 0.000 0.948 45 G HN 0.564 nan 8.290 nan 0.000 0.474 46 R N -0.483 119.989 120.500 -0.047 0.000 2.930 46 R HA 0.860 5.200 4.340 0.000 0.000 0.257 46 R C -0.839 175.421 176.300 -0.067 0.000 1.107 46 R CA -0.854 55.222 56.100 -0.040 0.000 0.999 46 R CB 2.206 32.490 30.300 -0.028 0.000 1.209 46 R HN 0.696 nan 8.270 nan 0.000 0.486 47 K N 0.639 121.011 120.400 -0.047 0.000 2.622 47 K HA 0.201 4.521 4.320 0.000 0.000 0.273 47 K C -0.808 175.836 176.600 0.072 0.000 0.957 47 K CA -0.712 55.517 56.287 -0.096 0.000 0.861 47 K CB 0.901 33.331 32.500 -0.116 0.000 1.405 47 K HN 0.511 nan 8.250 nan 0.000 0.406 48 F N 0.810 120.753 119.950 -0.012 0.000 2.050 48 F HA 0.670 5.197 4.527 0.000 0.000 0.254 48 F C -0.307 175.485 175.800 -0.013 0.000 1.096 48 F CA -0.870 57.122 58.000 -0.012 0.000 1.215 48 F CB 0.283 39.276 39.000 -0.012 0.000 1.757 48 F HN 0.018 nan 8.300 nan 0.000 0.510 49 V N 0.746 120.728 119.914 0.113 0.000 2.733 49 V HA 0.184 4.304 4.120 0.000 0.000 0.306 49 V C -0.318 175.351 176.094 -0.709 0.000 1.084 49 V CA -0.642 61.546 62.300 -0.187 0.000 0.905 49 V CB 1.590 33.377 31.823 -0.060 0.000 1.010 49 V HN 0.733 nan 8.190 nan 0.000 0.424 50 L N 3.820 124.627 121.223 -0.694 0.000 2.805 50 L HA 0.720 5.060 4.340 0.000 0.000 0.237 50 L C 0.925 177.621 176.870 -0.290 0.000 1.252 50 L CA 1.378 55.843 54.840 -0.625 0.000 1.064 50 L CB -0.140 41.636 42.059 -0.471 0.000 1.361 50 L HN 0.962 nan 8.230 nan 0.000 0.474 51 A N -2.041 120.645 122.820 -0.223 0.000 2.399 51 A HA -0.014 4.306 4.320 0.000 0.000 0.213 51 A C 1.553 179.078 177.584 -0.099 0.000 2.833 51 A CA 0.209 52.166 52.037 -0.134 0.000 1.515 51 A CB -0.435 18.505 19.000 -0.100 0.000 0.489 51 A HN 0.285 nan 8.150 nan 0.000 0.514 52 K N 0.859 121.201 120.400 -0.097 0.000 2.168 52 K HA 0.149 4.469 4.320 0.000 0.000 0.201 52 K C -1.005 175.555 176.600 -0.068 0.000 1.049 52 K CA 0.966 57.212 56.287 -0.068 0.000 0.974 52 K CB -0.629 31.840 32.500 -0.051 0.000 0.792 52 K HN 0.438 nan 8.250 nan 0.000 0.463 53 P HA -0.302 nan 4.420 nan 0.000 0.219 53 P C 0.592 177.857 177.300 -0.059 0.000 1.161 53 P CA 1.687 64.746 63.100 -0.069 0.000 0.909 53 P CB 0.035 31.670 31.700 -0.109 0.000 0.793 54 E N 0.699 120.857 120.200 -0.070 0.000 2.037 54 E HA -0.288 4.062 4.350 0.000 0.000 0.214 54 E C 2.230 178.801 176.600 -0.047 0.000 1.041 54 E CA 1.788 58.154 56.400 -0.057 0.000 0.872 54 E CB -1.688 27.978 29.700 -0.058 0.000 0.785 54 E HN 0.253 nan 8.360 nan 0.000 0.476 55 A N 2.143 124.936 122.820 -0.045 0.000 1.879 55 A HA -0.374 3.946 4.320 0.000 0.000 0.222 55 A C 2.098 179.660 177.584 -0.036 0.000 1.368 55 A CA 3.122 55.136 52.037 -0.038 0.000 0.707 55 A CB -1.108 17.870 19.000 -0.037 0.000 0.846 55 A HN 0.356 nan 8.150 nan 0.000 0.468 56 E N -0.348 119.831 120.200 -0.035 0.000 2.094 56 E HA -0.302 4.048 4.350 0.000 0.000 0.232 56 E C 1.761 178.341 176.600 -0.033 0.000 1.055 56 E CA 2.028 58.410 56.400 -0.030 0.000 0.923 56 E CB -0.713 28.972 29.700 -0.025 0.000 0.815 56 E HN 0.712 nan 8.360 nan 0.000 0.502 57 R N 0.286 120.763 120.500 -0.039 0.000 2.292 57 R HA -0.242 4.098 4.340 0.000 0.000 0.268 57 R C 2.274 178.534 176.300 -0.067 0.000 1.150 57 R CA 1.910 57.976 56.100 -0.056 0.000 0.993 57 R CB -0.964 29.298 30.300 -0.063 0.000 0.901 57 R HN 0.220 nan 8.270 nan 0.000 0.470 58 I N 1.339 121.878 120.570 -0.052 0.000 2.099 58 I HA -0.250 3.920 4.170 0.000 0.000 0.239 58 I C 1.464 177.560 176.117 -0.035 0.000 1.066 58 I CA 1.619 62.891 61.300 -0.047 0.000 1.324 58 I CB -0.919 37.061 38.000 -0.032 0.000 1.037 58 I HN 0.103 nan 8.210 nan 0.000 0.401 59 K N 0.968 121.358 120.400 -0.017 0.000 2.720 59 K HA 0.011 4.331 4.320 0.000 0.000 0.206 59 K C 0.226 176.836 176.600 0.016 0.000 1.000 59 K CA 0.477 56.767 56.287 0.006 0.000 1.067 59 K CB -0.568 31.940 32.500 0.015 0.000 0.861 59 K HN 0.422 nan 8.250 nan 0.000 0.492 60 L N -1.219 119.994 121.223 -0.017 0.000 3.313 60 L HA 0.207 4.547 4.340 0.000 0.000 0.339 60 L C 0.223 177.031 176.870 -0.104 0.000 1.309 60 L CA -0.120 54.704 54.840 -0.026 0.000 0.867 60 L CB 0.165 42.205 42.059 -0.031 0.000 1.316 60 L HN 0.004 nan 8.230 nan 0.000 0.604 61 L N -0.374 120.807 121.223 -0.069 0.000 2.554 61 L HA 0.188 4.528 4.340 0.000 0.000 0.225 61 L C 1.852 178.820 176.870 0.163 0.000 1.104 61 L CA 0.595 55.367 54.840 -0.112 0.000 0.866 61 L CB 0.295 42.324 42.059 -0.050 0.000 1.047 61 L HN 0.427 nan 8.230 nan 0.000 0.468 62 L N -0.179 121.149 121.223 0.175 0.000 2.316 62 L HA 0.074 4.414 4.340 0.000 0.000 0.207 62 L C -0.108 176.922 176.870 0.266 0.000 1.070 62 L CA 0.391 55.362 54.840 0.219 0.000 0.820 62 L CB -1.296 40.828 42.059 0.108 0.000 0.992 62 L HN 0.194 nan 8.230 nan 0.000 0.466 63 P HA -0.067 nan 4.420 nan 0.000 0.217 63 P C -0.253 177.225 177.300 0.297 0.000 1.153 63 P CA 0.640 63.848 63.100 0.180 0.000 0.843 63 P CB 0.412 32.170 31.700 0.096 0.000 0.794 64 Y N 0.000 120.305 120.300 0.008 0.000 2.660 64 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 64 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 64 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758