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 3knk_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 0.000 177.303 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 0.501 120.904 120.400 0.005 0.000 2.606 3 K HA 0.045 4.365 4.320 0.000 0.000 0.279 3 K C -0.158 176.448 176.600 0.009 0.000 0.961 3 K CA 0.440 56.732 56.287 0.008 0.000 1.002 3 K CB 0.090 32.595 32.500 0.008 0.000 0.871 3 K HN 0.367 nan 8.250 nan 0.000 0.508 4 M N 2.866 122.474 119.600 0.013 0.000 2.288 4 M HA 0.189 4.669 4.480 0.000 0.000 0.334 4 M C -0.334 175.977 176.300 0.018 0.000 1.150 4 M CA -0.073 55.236 55.300 0.016 0.000 1.118 4 M CB 1.318 33.931 32.600 0.021 0.000 1.501 4 M HN 0.427 nan 8.290 nan 0.000 0.462 5 K N 1.209 121.618 120.400 0.016 0.000 2.206 5 K HA 0.358 4.678 4.320 0.000 0.000 0.264 5 K C -0.279 176.339 176.600 0.031 0.000 0.967 5 K CA -0.791 55.505 56.287 0.015 0.000 0.844 5 K CB 0.953 33.449 32.500 -0.006 0.000 1.099 5 K HN 0.725 nan 8.250 nan 0.000 0.441 6 T N -0.450 114.132 114.554 0.048 0.000 2.939 6 T HA -0.134 4.216 4.350 0.000 0.000 0.319 6 T C 0.320 175.066 174.700 0.077 0.000 1.082 6 T CA -0.172 61.972 62.100 0.073 0.000 1.133 6 T CB 0.304 69.229 68.868 0.094 0.000 1.019 6 T HN 0.535 nan 8.240 nan 0.000 0.548 7 H N 2.640 121.699 119.070 -0.017 0.000 2.908 7 H HA 0.270 4.826 4.556 0.000 0.000 0.269 7 H C 0.843 176.149 175.328 -0.035 0.000 1.303 7 H CA -0.674 55.358 56.048 -0.025 0.000 1.341 7 H CB 0.692 30.434 29.762 -0.033 0.000 1.519 7 H HN 0.628 nan 8.280 nan 0.000 0.505 8 K N 3.177 123.622 120.400 0.074 0.000 2.052 8 K HA -0.140 4.180 4.320 0.000 0.000 0.215 8 K C 2.225 178.927 176.600 0.170 0.000 1.053 8 K CA 1.604 57.942 56.287 0.084 0.000 0.934 8 K CB -0.784 31.715 32.500 -0.002 0.000 0.717 8 K HN 0.803 nan 8.250 nan 0.000 0.450 9 G N -0.254 108.717 108.800 0.283 0.000 2.475 9 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 9 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 9 G C 1.526 176.496 174.900 0.117 0.000 1.125 9 G CA 1.406 46.659 45.100 0.254 0.000 0.755 9 G HN 0.443 nan 8.290 nan 0.000 0.565 10 A N 0.663 123.524 122.820 0.068 0.000 1.859 10 A HA 0.183 4.503 4.320 0.000 0.000 0.212 10 A C 2.161 179.678 177.584 -0.111 0.000 1.238 10 A CA 1.757 53.718 52.037 -0.126 0.000 0.613 10 A CB -0.499 18.331 19.000 -0.284 0.000 0.904 10 A HN 0.318 nan 8.150 nan 0.000 0.457 11 K N 0.403 120.726 120.400 -0.128 0.000 2.189 11 K HA -0.258 4.062 4.320 0.000 0.000 0.207 11 K C 1.691 178.233 176.600 -0.096 0.000 1.046 11 K CA 2.004 58.154 56.287 -0.228 0.000 0.928 11 K CB -0.234 32.171 32.500 -0.157 0.000 0.720 11 K HN 0.435 nan 8.250 nan 0.000 0.458 12 K N 0.084 120.469 120.400 -0.024 0.000 2.360 12 K HA -0.131 4.189 4.320 0.000 0.000 0.201 12 K C 0.981 177.579 176.600 -0.004 0.000 1.046 12 K CA 1.363 57.652 56.287 0.005 0.000 0.945 12 K CB -0.001 32.512 32.500 0.022 0.000 0.750 12 K HN 0.393 nan 8.250 nan 0.000 0.464 13 R N -0.341 120.142 120.500 -0.029 0.000 2.661 13 R HA 0.297 4.637 4.340 0.000 0.000 0.429 13 R C -0.804 175.476 176.300 -0.033 0.000 1.044 13 R CA -0.361 55.727 56.100 -0.020 0.000 1.065 13 R CB 0.626 30.918 30.300 -0.013 0.000 1.377 13 R HN -0.057 nan 8.270 nan 0.000 0.600 14 V N -0.125 119.757 119.914 -0.053 0.000 3.062 14 V HA 0.350 4.470 4.120 0.000 0.000 0.261 14 V C -2.083 173.962 176.094 -0.081 0.000 1.772 14 V CA -0.853 61.415 62.300 -0.052 0.000 0.967 14 V CB 2.409 34.188 31.823 -0.073 0.000 1.331 14 V HN 0.406 nan 8.190 nan 0.000 0.459 15 K N 4.485 124.879 120.400 -0.009 0.000 2.477 15 K HA 0.627 4.947 4.320 0.000 0.000 0.255 15 K C -1.260 175.379 176.600 0.064 0.000 0.952 15 K CA -0.758 55.570 56.287 0.069 0.000 0.826 15 K CB 2.189 34.787 32.500 0.163 0.000 1.331 15 K HN 0.916 nan 8.250 nan 0.000 0.437 16 I N 2.751 123.398 120.570 0.128 0.000 2.395 16 I HA 0.225 4.395 4.170 0.000 0.000 0.289 16 I C -0.152 176.001 176.117 0.060 0.000 1.023 16 I CA -0.077 61.265 61.300 0.070 0.000 1.350 16 I CB 1.302 39.360 38.000 0.097 0.000 1.409 16 I HN 0.735 nan 8.210 nan 0.000 0.507 17 T N 3.727 118.287 114.554 0.011 0.000 2.907 17 T HA 0.493 4.843 4.350 0.000 0.000 0.284 17 T C 1.305 176.004 174.700 -0.002 0.000 1.004 17 T CA -0.152 61.957 62.100 0.015 0.000 1.063 17 T CB 1.765 70.637 68.868 0.007 0.000 0.992 17 T HN 0.813 nan 8.240 nan 0.000 0.483 18 A N 2.817 125.644 122.820 0.012 0.000 1.969 18 A HA -0.221 4.099 4.320 0.000 0.000 0.223 18 A C 2.475 180.052 177.584 -0.011 0.000 1.218 18 A CA 2.885 54.925 52.037 0.005 0.000 0.667 18 A CB -1.749 17.259 19.000 0.012 0.000 0.826 18 A HN 1.000 nan 8.150 nan 0.000 0.472 19 S N -1.880 113.804 115.700 -0.026 0.000 2.338 19 S HA 0.283 4.753 4.470 0.000 0.000 0.218 19 S C 1.611 176.173 174.600 -0.063 0.000 1.032 19 S CA 1.423 59.595 58.200 -0.046 0.000 0.999 19 S CB -0.551 62.605 63.200 -0.074 0.000 0.905 19 S HN 1.923 nan 8.310 nan 0.000 0.439 20 G N 0.666 109.409 108.800 -0.094 0.000 2.215 20 G HA2 -0.057 3.903 3.960 0.000 0.000 0.187 20 G HA3 -0.057 3.903 3.960 0.000 0.000 0.187 20 G C -0.421 174.385 174.900 -0.156 0.000 1.039 20 G CA -0.747 44.298 45.100 -0.091 0.000 0.771 20 G HN 0.387 nan 8.290 nan 0.000 0.507 21 K N 0.315 120.560 120.400 -0.258 0.000 2.144 21 K HA 0.670 4.990 4.320 0.000 0.000 0.270 21 K C 0.116 176.533 176.600 -0.305 0.000 1.005 21 K CA -0.656 55.355 56.287 -0.459 0.000 0.932 21 K CB 2.435 34.310 32.500 -1.041 0.000 1.021 21 K HN -0.007 nan 8.250 nan 0.000 0.462 22 V N 2.645 122.416 119.914 -0.239 0.000 2.532 22 V HA 0.294 4.414 4.120 0.000 0.000 0.295 22 V C -0.525 175.565 176.094 -0.007 0.000 1.041 22 V CA -0.781 61.459 62.300 -0.099 0.000 0.926 22 V CB 1.723 33.503 31.823 -0.073 0.000 0.992 22 V HN 0.444 nan 8.190 nan 0.000 0.457 23 V N 3.708 123.647 119.914 0.042 0.000 2.444 23 V HA 0.908 5.028 4.120 0.000 0.000 0.294 23 V C 0.199 176.333 176.094 0.067 0.000 1.022 23 V CA -0.216 62.154 62.300 0.117 0.000 0.850 23 V CB 1.049 32.961 31.823 0.148 0.000 0.992 23 V HN 1.051 nan 8.190 nan 0.000 0.426 24 A N 5.147 128.008 122.820 0.069 0.000 2.539 24 A HA 1.005 5.325 4.320 0.000 0.000 0.272 24 A C -0.338 177.270 177.584 0.040 0.000 1.286 24 A CA -0.766 51.294 52.037 0.038 0.000 0.792 24 A CB 1.377 20.391 19.000 0.023 0.000 1.355 24 A HN 0.563 nan 8.150 nan 0.000 0.472 25 M N -0.183 119.434 119.600 0.028 0.000 2.252 25 M HA 0.488 4.968 4.480 0.000 0.000 0.208 25 M C -0.147 176.166 176.300 0.021 0.000 1.006 25 M CA 0.002 55.316 55.300 0.024 0.000 1.596 25 M CB -0.306 32.307 32.600 0.021 0.000 1.113 25 M HN 0.470 nan 8.290 nan 0.000 0.799 26 K N 1.320 121.730 120.400 0.017 0.000 2.426 26 K HA 0.342 4.662 4.320 0.000 0.000 0.254 26 K C -1.026 175.585 176.600 0.019 0.000 0.936 26 K CA -0.247 56.049 56.287 0.015 0.000 0.801 26 K CB 1.462 33.967 32.500 0.008 0.000 1.139 26 K HN 0.801 nan 8.250 nan 0.000 0.424 27 T N -1.383 113.183 114.554 0.020 0.000 2.851 27 T HA 0.480 4.830 4.350 0.000 0.000 0.298 27 T C 0.791 175.507 174.700 0.026 0.000 0.977 27 T CA 0.129 62.244 62.100 0.025 0.000 1.126 27 T CB 0.823 69.706 68.868 0.024 0.000 0.916 27 T HN 0.732 nan 8.240 nan 0.000 0.529 28 G N 2.640 111.461 108.800 0.035 0.000 2.441 28 G HA2 0.072 4.032 3.960 0.000 0.000 0.139 28 G HA3 0.072 4.032 3.960 0.000 0.000 0.139 28 G C -0.248 174.669 174.900 0.029 0.000 1.067 28 G CA -0.327 44.791 45.100 0.031 0.000 0.766 28 G HN 1.290 nan 8.290 nan 0.000 0.484 29 K N -1.188 119.239 120.400 0.045 0.000 3.230 29 K HA 0.503 4.823 4.320 0.000 0.000 0.193 29 K C 0.319 176.955 176.600 0.061 0.000 1.300 29 K CA -0.905 55.407 56.287 0.042 0.000 0.750 29 K CB 0.334 32.851 32.500 0.028 0.000 1.138 29 K HN 0.023 nan 8.250 nan 0.000 0.524 30 R N 0.444 121.004 120.500 0.101 0.000 2.573 30 R HA 0.115 4.455 4.340 0.000 0.000 0.224 30 R C 0.769 177.174 176.300 0.175 0.000 0.904 30 R CA 1.199 57.369 56.100 0.116 0.000 0.995 30 R CB 0.340 30.705 30.300 0.108 0.000 1.430 30 R HN 0.774 nan 8.270 nan 0.000 0.631 31 H N -1.111 117.981 119.070 0.037 0.000 3.650 31 H HA 0.209 4.765 4.556 0.000 0.000 0.260 31 H C 0.890 176.254 175.328 0.059 0.000 1.194 31 H CA -0.236 55.838 56.048 0.044 0.000 1.135 31 H CB 0.243 30.022 29.762 0.028 0.000 1.612 31 H HN -0.132 nan 8.280 nan 0.000 0.703 32 L N 2.133 123.189 121.223 -0.278 0.000 1.882 32 L HA -0.073 4.267 4.340 0.000 0.000 0.222 32 L C 0.372 177.220 176.870 -0.038 0.000 1.095 32 L CA 1.264 55.953 54.840 -0.252 0.000 0.794 32 L CB -1.459 40.551 42.059 -0.082 0.000 0.886 32 L HN 0.280 nan 8.230 nan 0.000 0.429 33 N N -0.317 118.409 118.700 0.044 0.000 1.456 33 N HA -0.259 4.481 4.740 0.000 0.000 0.403 33 N C 0.104 175.736 175.510 0.203 0.000 1.161 33 N CA 1.240 54.347 53.050 0.096 0.000 0.753 33 N CB -0.185 38.333 38.487 0.052 0.000 0.949 33 N HN 0.729 nan 8.380 nan 0.000 0.554 34 W N 1.717 122.997 121.300 -0.033 0.000 0.820 34 W HA 0.148 4.808 4.660 0.000 0.000 0.141 34 W C -1.188 175.320 176.519 -0.019 0.000 0.630 34 W CA -0.143 57.188 57.345 -0.023 0.000 0.454 34 W CB 0.517 29.959 29.460 -0.030 0.000 0.673 34 W HN 0.603 nan 8.180 nan 0.000 0.401 35 Q N 2.271 121.765 119.800 -0.510 0.000 3.501 35 Q HA 0.146 4.486 4.340 0.000 0.000 0.150 35 Q C -1.872 173.860 176.000 -0.445 0.000 0.925 35 Q CA -0.045 55.304 55.803 -0.757 0.000 1.357 35 Q CB -0.101 27.776 28.738 -1.435 0.000 1.346 35 Q HN 0.206 nan 8.270 nan 0.000 0.647 36 K N 1.274 121.557 120.400 -0.194 0.000 2.501 36 K HA 0.464 4.784 4.320 0.000 0.000 0.252 36 K C -0.541 176.012 176.600 -0.079 0.000 0.934 36 K CA -0.586 55.657 56.287 -0.073 0.000 0.797 36 K CB 1.934 34.436 32.500 0.003 0.000 1.270 36 K HN 0.609 nan 8.250 nan 0.000 0.431 37 S N 0.513 116.178 115.700 -0.059 0.000 2.631 37 S HA -0.127 4.343 4.470 0.000 0.000 0.311 37 S C 1.326 175.899 174.600 -0.046 0.000 1.254 37 S CA 0.335 58.504 58.200 -0.052 0.000 1.039 37 S CB 0.536 63.717 63.200 -0.032 0.000 0.753 37 S HN 0.869 nan 8.310 nan 0.000 0.494 38 G N 2.467 111.239 108.800 -0.047 0.000 2.442 38 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 38 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 38 G C 1.198 176.081 174.900 -0.028 0.000 1.141 38 G CA 0.967 46.044 45.100 -0.038 0.000 0.763 38 G HN 0.876 nan 8.290 nan 0.000 0.554 39 K N 0.119 120.503 120.400 -0.026 0.000 2.089 39 K HA -0.198 4.122 4.320 0.000 0.000 0.210 39 K C 2.240 178.830 176.600 -0.017 0.000 1.048 39 K CA 1.616 57.890 56.287 -0.021 0.000 0.926 39 K CB -0.101 32.387 32.500 -0.019 0.000 0.714 39 K HN 0.247 nan 8.250 nan 0.000 0.448 40 E N 0.792 120.982 120.200 -0.017 0.000 1.987 40 E HA -0.177 4.173 4.350 0.000 0.000 0.200 40 E C 2.077 178.671 176.600 -0.009 0.000 0.990 40 E CA 1.602 57.996 56.400 -0.010 0.000 0.859 40 E CB -0.493 29.203 29.700 -0.008 0.000 0.805 40 E HN 0.379 nan 8.360 nan 0.000 0.499 41 I N 1.011 121.575 120.570 -0.010 0.000 2.367 41 I HA -0.333 3.837 4.170 0.000 0.000 0.256 41 I C 2.661 178.773 176.117 -0.009 0.000 1.132 41 I CA 1.205 62.501 61.300 -0.007 0.000 1.397 41 I CB -0.475 37.519 38.000 -0.010 0.000 1.074 41 I HN 0.092 nan 8.210 nan 0.000 0.435 42 R N 1.762 122.254 120.500 -0.013 0.000 2.082 42 R HA -0.150 4.190 4.340 0.000 0.000 0.228 42 R C 1.340 177.632 176.300 -0.012 0.000 1.140 42 R CA 1.449 57.541 56.100 -0.014 0.000 0.920 42 R CB -0.243 30.047 30.300 -0.016 0.000 0.828 42 R HN 0.353 nan 8.270 nan 0.000 0.430 43 Q N 0.665 120.457 119.800 -0.013 0.000 3.107 43 Q HA 0.035 4.375 4.340 0.000 0.000 0.268 43 Q C -0.893 175.100 176.000 -0.012 0.000 1.382 43 Q CA 0.397 56.191 55.803 -0.015 0.000 0.927 43 Q CB 0.442 29.170 28.738 -0.016 0.000 1.755 43 Q HN -0.036 nan 8.270 nan 0.000 0.545 44 K N 0.547 120.942 120.400 -0.009 0.000 3.098 44 K HA 0.307 4.627 4.320 0.000 0.000 0.170 44 K C -0.398 176.200 176.600 -0.003 0.000 1.106 44 K CA -0.187 56.098 56.287 -0.004 0.000 0.864 44 K CB 0.988 33.489 32.500 0.002 0.000 1.047 44 K HN 0.419 nan 8.250 nan 0.000 0.609 45 G N 0.101 108.895 108.800 -0.010 0.000 2.828 45 G HA2 0.458 4.418 3.960 0.000 0.000 0.244 45 G HA3 0.458 4.418 3.960 0.000 0.000 0.244 45 G C -0.476 174.420 174.900 -0.006 0.000 1.365 45 G CA -0.716 44.379 45.100 -0.009 0.000 1.041 45 G HN 0.300 nan 8.290 nan 0.000 0.560 46 R N -0.443 120.055 120.500 -0.003 0.000 2.649 46 R HA 0.492 4.832 4.340 0.000 0.000 0.270 46 R C 0.306 176.600 176.300 -0.009 0.000 1.105 46 R CA -0.047 56.061 56.100 0.013 0.000 1.193 46 R CB 0.813 31.135 30.300 0.037 0.000 1.120 46 R HN 0.726 nan 8.270 nan 0.000 0.561 47 K N -0.435 119.991 120.400 0.043 0.000 2.228 47 K HA 0.413 4.733 4.320 0.000 0.000 0.261 47 K C -1.236 175.561 176.600 0.328 0.000 0.941 47 K CA -0.836 55.469 56.287 0.030 0.000 0.792 47 K CB 1.121 33.633 32.500 0.019 0.000 1.495 47 K HN 0.371 nan 8.250 nan 0.000 0.387 48 F N 1.193 121.141 119.950 -0.002 0.000 2.551 48 F HA 0.510 5.037 4.527 0.000 0.000 0.316 48 F C -0.443 175.354 175.800 -0.006 0.000 1.089 48 F CA -1.365 56.633 58.000 -0.003 0.000 0.915 48 F CB 2.616 41.615 39.000 -0.002 0.000 1.186 48 F HN 0.340 nan 8.300 nan 0.000 0.456 49 V N 1.840 121.847 119.914 0.155 0.000 2.715 49 V HA 0.714 4.834 4.120 0.000 0.000 0.310 49 V C -1.358 174.755 176.094 0.032 0.000 1.054 49 V CA -0.917 61.426 62.300 0.072 0.000 0.928 49 V CB 1.944 33.785 31.823 0.030 0.000 1.007 49 V HN 0.552 nan 8.190 nan 0.000 0.437 50 L N 4.220 125.459 121.223 0.027 0.000 2.356 50 L HA 0.953 5.293 4.340 0.000 0.000 0.277 50 L C 0.473 177.340 176.870 -0.005 0.000 0.996 50 L CA 0.730 55.573 54.840 0.005 0.000 0.822 50 L CB 0.884 42.958 42.059 0.025 0.000 1.256 50 L HN 1.811 nan 8.230 nan 0.000 0.413 51 A N 3.794 126.603 122.820 -0.018 0.000 1.485 51 A HA -0.304 4.016 4.320 0.000 0.000 0.220 51 A C 1.717 179.287 177.584 -0.022 0.000 0.519 51 A CA 1.206 53.232 52.037 -0.018 0.000 1.115 51 A CB -1.742 17.253 19.000 -0.009 0.000 1.457 51 A HN 0.660 nan 8.150 nan 0.000 0.718 52 K N 0.959 121.348 120.400 -0.019 0.000 2.063 52 K HA -0.020 4.300 4.320 0.000 0.000 0.208 52 K C -0.561 176.017 176.600 -0.037 0.000 1.048 52 K CA 1.990 58.262 56.287 -0.025 0.000 0.928 52 K CB -1.206 31.283 32.500 -0.020 0.000 0.713 52 K HN 0.673 nan 8.250 nan 0.000 0.442 53 P HA -0.246 nan 4.420 nan 0.000 0.207 53 P C 0.769 178.035 177.300 -0.057 0.000 1.115 53 P CA 1.748 64.814 63.100 -0.057 0.000 0.956 53 P CB -0.156 31.500 31.700 -0.072 0.000 0.774 54 E N 0.205 120.374 120.200 -0.052 0.000 2.217 54 E HA -0.287 4.063 4.350 0.000 0.000 0.219 54 E C 2.259 178.835 176.600 -0.041 0.000 1.070 54 E CA 2.295 58.669 56.400 -0.043 0.000 0.889 54 E CB -1.272 28.407 29.700 -0.034 0.000 0.768 54 E HN 0.326 nan 8.360 nan 0.000 0.465 55 A N 0.648 123.444 122.820 -0.041 0.000 1.948 55 A HA -0.322 3.998 4.320 0.000 0.000 0.220 55 A C 2.082 179.631 177.584 -0.059 0.000 1.177 55 A CA 2.053 54.065 52.037 -0.042 0.000 0.636 55 A CB -0.522 18.454 19.000 -0.041 0.000 0.815 55 A HN 0.204 nan 8.150 nan 0.000 0.449 56 E N -0.470 119.685 120.200 -0.074 0.000 2.072 56 E HA -0.113 4.237 4.350 0.000 0.000 0.191 56 E C 2.296 178.841 176.600 -0.090 0.000 0.985 56 E CA 1.240 57.579 56.400 -0.101 0.000 0.801 56 E CB -0.122 29.517 29.700 -0.103 0.000 0.750 56 E HN 0.654 nan 8.360 nan 0.000 0.452 57 R N 0.052 120.514 120.500 -0.064 0.000 2.115 57 R HA -0.026 4.314 4.340 0.000 0.000 0.230 57 R C 2.085 178.370 176.300 -0.025 0.000 1.111 57 R CA 0.755 56.830 56.100 -0.042 0.000 0.976 57 R CB -0.248 30.034 30.300 -0.030 0.000 0.870 57 R HN 0.164 nan 8.270 nan 0.000 0.445 58 I N 2.040 122.594 120.570 -0.027 0.000 2.208 58 I HA -0.283 3.887 4.170 0.000 0.000 0.245 58 I C 2.013 178.127 176.117 -0.005 0.000 1.097 58 I CA 1.693 62.986 61.300 -0.012 0.000 1.363 58 I CB -0.609 37.382 38.000 -0.015 0.000 1.051 58 I HN 0.219 nan 8.210 nan 0.000 0.413 59 K N 0.630 121.016 120.400 -0.024 0.000 2.001 59 K HA -0.061 4.259 4.320 0.000 0.000 0.208 59 K C 1.273 177.885 176.600 0.020 0.000 1.048 59 K CA 1.010 57.296 56.287 -0.002 0.000 0.932 59 K CB -0.309 32.149 32.500 -0.072 0.000 0.715 59 K HN 0.289 nan 8.250 nan 0.000 0.437 60 L N 3.538 124.747 121.223 -0.023 0.000 2.955 60 L HA 0.066 4.406 4.340 0.000 0.000 0.238 60 L C 1.063 177.967 176.870 0.056 0.000 1.359 60 L CA -0.619 54.218 54.840 -0.006 0.000 1.214 60 L CB -0.860 41.104 42.059 -0.159 0.000 1.600 60 L HN 0.067 nan 8.230 nan 0.000 0.442 61 L N -0.754 120.499 121.223 0.050 0.000 1.910 61 L HA -0.183 4.157 4.340 0.000 0.000 0.221 61 L C 2.174 179.086 176.870 0.069 0.000 1.084 61 L CA 1.499 56.370 54.840 0.052 0.000 0.779 61 L CB -1.359 40.721 42.059 0.035 0.000 0.888 61 L HN 0.153 nan 8.230 nan 0.000 0.432 62 L N 0.314 121.573 121.223 0.061 0.000 2.011 62 L HA -0.166 4.174 4.340 0.000 0.000 0.225 62 L C -0.779 176.137 176.870 0.077 0.000 1.084 62 L CA 1.471 56.345 54.840 0.056 0.000 0.791 62 L CB -2.465 39.624 42.059 0.049 0.000 0.898 62 L HN 0.474 nan 8.230 nan 0.000 0.440 63 P HA -0.033 nan 4.420 nan 0.000 0.289 63 P C -0.887 176.576 177.300 0.272 0.000 1.299 63 P CA -0.403 62.812 63.100 0.192 0.000 0.766 63 P CB 0.211 32.124 31.700 0.355 0.000 1.226 64 Y N -3.172 117.131 120.300 0.005 0.000 2.663 64 Y HA 0.093 4.643 4.550 0.000 0.000 0.126 64 Y C 1.040 176.939 175.900 -0.003 0.000 1.742 64 Y CA 1.803 59.904 58.100 0.001 0.000 1.283 64 Y CB -2.436 36.025 38.460 0.001 0.000 1.915 64 Y HN 0.806 nan 8.280 nan 0.000 0.282 65 E N 0.000 120.249 120.200 0.082 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440