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 3oi5_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 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N 0.389 120.796 120.400 0.011 0.000 2.476 3 K HA 0.042 4.362 4.320 -0.000 0.000 0.273 3 K C 0.715 177.323 176.600 0.013 0.000 1.056 3 K CA 0.401 56.697 56.287 0.014 0.000 1.150 3 K CB -0.190 32.319 32.500 0.016 0.000 0.838 3 K HN 0.341 nan 8.250 nan 0.000 0.486 4 M N 3.521 123.130 119.600 0.015 0.000 2.248 4 M HA -0.023 4.457 4.480 -0.000 0.000 0.345 4 M C -0.306 176.005 176.300 0.019 0.000 1.243 4 M CA 0.757 56.066 55.300 0.016 0.000 1.090 4 M CB 0.398 33.006 32.600 0.014 0.000 1.683 4 M HN 0.299 nan 8.290 nan 0.000 0.450 5 K N 2.589 122.999 120.400 0.018 0.000 2.205 5 K HA 0.237 4.557 4.320 -0.000 0.000 0.279 5 K C -0.067 176.550 176.600 0.029 0.000 1.027 5 K CA -0.495 55.801 56.287 0.016 0.000 0.932 5 K CB 0.779 33.279 32.500 0.001 0.000 1.032 5 K HN 0.712 nan 8.250 nan 0.000 0.466 6 T N -0.016 114.557 114.554 0.031 0.000 2.888 6 T HA -0.071 4.279 4.350 -0.000 0.000 0.301 6 T C 0.302 175.035 174.700 0.056 0.000 1.001 6 T CA -0.503 61.628 62.100 0.051 0.000 1.147 6 T CB 0.362 69.260 68.868 0.049 0.000 0.931 6 T HN 0.503 nan 8.240 nan 0.000 0.541 7 H N 3.633 122.703 119.070 0.001 0.000 3.145 7 H HA 0.114 4.670 4.556 0.000 0.000 0.263 7 H C 0.721 176.050 175.328 0.001 0.000 1.057 7 H CA -0.222 55.826 56.048 -0.001 0.000 1.477 7 H CB 0.815 30.575 29.762 -0.004 0.000 1.529 7 H HN 0.625 nan 8.280 nan 0.000 0.508 8 K N 3.794 124.078 120.400 -0.193 0.000 2.009 8 K HA -0.072 4.247 4.320 -0.000 0.000 0.210 8 K C 2.264 178.881 176.600 0.029 0.000 1.049 8 K CA 1.339 57.582 56.287 -0.073 0.000 0.929 8 K CB -0.804 31.635 32.500 -0.103 0.000 0.714 8 K HN 0.832 nan 8.250 nan 0.000 0.440 9 G N -0.126 108.659 108.800 -0.026 0.000 2.537 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 9 G C 1.402 176.467 174.900 0.275 0.000 1.111 9 G CA 1.288 46.502 45.100 0.189 0.000 0.748 9 G HN 0.403 nan 8.290 nan 0.000 0.564 10 A N 0.370 123.431 122.820 0.402 0.000 1.909 10 A HA 0.279 4.599 4.320 -0.000 0.000 0.210 10 A C 2.078 179.715 177.584 0.089 0.000 1.273 10 A CA 1.449 53.567 52.037 0.135 0.000 0.654 10 A CB -0.296 18.724 19.000 0.033 0.000 0.945 10 A HN 0.273 nan 8.150 nan 0.000 0.471 11 K N 0.096 120.558 120.400 0.103 0.000 2.228 11 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 11 K C 1.507 178.135 176.600 0.045 0.000 1.045 11 K CA 1.717 58.041 56.287 0.062 0.000 0.931 11 K CB -0.136 32.399 32.500 0.058 0.000 0.727 11 K HN 0.352 nan 8.250 nan 0.000 0.458 12 K N 0.070 120.501 120.400 0.052 0.000 2.458 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.194 12 K C 0.589 177.202 176.600 0.022 0.000 1.024 12 K CA 0.287 56.593 56.287 0.032 0.000 1.108 12 K CB 0.280 32.798 32.500 0.031 0.000 0.846 12 K HN 0.253 nan 8.250 nan 0.000 0.518 13 R N -1.950 118.563 120.500 0.022 0.000 2.424 13 R HA 0.135 4.475 4.340 -0.000 0.000 0.300 13 R C -1.079 175.221 176.300 0.001 0.000 0.730 13 R CA -0.337 55.767 56.100 0.006 0.000 0.969 13 R CB 0.296 30.597 30.300 0.001 0.000 1.669 13 R HN -0.134 nan 8.270 nan 0.000 0.500 14 V N 1.513 121.432 119.914 0.009 0.000 2.711 14 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 14 V C -0.985 175.118 176.094 0.016 0.000 1.097 14 V CA -0.881 61.423 62.300 0.006 0.000 0.906 14 V CB 2.325 34.147 31.823 -0.001 0.000 1.015 14 V HN 0.249 nan 8.190 nan 0.000 0.427 15 K N 4.345 124.755 120.400 0.017 0.000 2.110 15 K HA 0.719 5.039 4.320 -0.000 0.000 0.263 15 K C -0.599 176.017 176.600 0.027 0.000 0.975 15 K CA -0.607 55.695 56.287 0.025 0.000 0.895 15 K CB 1.819 34.335 32.500 0.027 0.000 1.060 15 K HN 0.808 nan 8.250 nan 0.000 0.448 16 I N 3.312 123.900 120.570 0.031 0.000 2.336 16 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 16 I C 0.096 176.235 176.117 0.037 0.000 0.991 16 I CA -0.369 60.948 61.300 0.029 0.000 1.227 16 I CB 1.489 39.499 38.000 0.017 0.000 1.366 16 I HN 0.869 nan 8.210 nan 0.000 0.466 17 T N 3.657 118.233 114.554 0.036 0.000 2.766 17 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 17 T C 1.398 176.119 174.700 0.035 0.000 1.024 17 T CA 0.079 62.201 62.100 0.036 0.000 1.018 17 T CB 1.418 70.307 68.868 0.035 0.000 1.002 17 T HN 0.821 nan 8.240 nan 0.000 0.532 18 A N 1.094 123.933 122.820 0.032 0.000 1.948 18 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 18 A C 2.625 180.226 177.584 0.028 0.000 1.177 18 A CA 2.525 54.582 52.037 0.032 0.000 0.636 18 A CB -1.414 17.600 19.000 0.024 0.000 0.815 18 A HN 1.280 nan 8.150 nan 0.000 0.449 19 S N -2.858 112.852 115.700 0.018 0.000 2.524 19 S HA 0.408 4.878 4.470 -0.000 0.000 0.216 19 S C 1.304 175.908 174.600 0.007 0.000 0.987 19 S CA 1.113 59.319 58.200 0.009 0.000 0.909 19 S CB 0.235 63.433 63.200 -0.003 0.000 0.781 19 S HN 1.935 nan 8.310 nan 0.000 0.521 20 G N 0.530 109.337 108.800 0.012 0.000 2.205 20 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.180 20 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.180 20 G C -0.093 174.812 174.900 0.008 0.000 1.004 20 G CA -0.264 44.840 45.100 0.006 0.000 0.670 20 G HN 0.568 nan 8.290 nan 0.000 0.496 21 K N -0.010 120.399 120.400 0.014 0.000 2.336 21 K HA 0.530 4.850 4.320 -0.000 0.000 0.262 21 K C 0.100 176.726 176.600 0.043 0.000 0.992 21 K CA -0.052 56.255 56.287 0.033 0.000 0.927 21 K CB 1.451 33.977 32.500 0.044 0.000 0.956 21 K HN 0.065 nan 8.250 nan 0.000 0.495 22 V N 2.808 122.755 119.914 0.055 0.000 2.378 22 V HA 0.227 4.347 4.120 -0.000 0.000 0.288 22 V C -0.934 175.191 176.094 0.052 0.000 1.016 22 V CA -0.795 61.529 62.300 0.041 0.000 0.840 22 V CB 1.499 33.332 31.823 0.017 0.000 0.994 22 V HN 0.544 nan 8.190 nan 0.000 0.431 23 V N 3.261 123.201 119.914 0.044 0.000 2.427 23 V HA 1.001 5.121 4.120 -0.000 0.000 0.286 23 V C 0.184 176.279 176.094 0.000 0.000 1.034 23 V CA -0.556 61.763 62.300 0.032 0.000 0.893 23 V CB 1.204 33.055 31.823 0.047 0.000 0.982 23 V HN 0.903 nan 8.190 nan 0.000 0.452 24 A N 5.612 128.416 122.820 -0.027 0.000 2.386 24 A HA 0.897 5.217 4.320 -0.000 0.000 0.308 24 A C 0.068 177.621 177.584 -0.051 0.000 1.128 24 A CA -1.056 50.959 52.037 -0.037 0.000 0.789 24 A CB 1.644 20.616 19.000 -0.047 0.000 1.325 24 A HN 0.800 nan 8.150 nan 0.000 0.437 25 M N 0.391 119.964 119.600 -0.046 0.000 1.703 25 M HA 0.296 4.776 4.480 -0.000 0.000 0.141 25 M C -0.020 176.237 176.300 -0.071 0.000 1.136 25 M CA 0.410 55.678 55.300 -0.052 0.000 0.771 25 M CB -0.236 32.339 32.600 -0.043 0.000 0.942 25 M HN 0.470 nan 8.290 nan 0.000 0.416 26 K N 1.450 121.807 120.400 -0.071 0.000 2.426 26 K HA 0.294 4.614 4.320 -0.000 0.000 0.254 26 K C -0.852 175.699 176.600 -0.082 0.000 0.936 26 K CA -0.264 55.970 56.287 -0.089 0.000 0.801 26 K CB 1.377 33.818 32.500 -0.098 0.000 1.139 26 K HN 0.799 nan 8.250 nan 0.000 0.424 27 T N -0.570 113.932 114.554 -0.086 0.000 2.919 27 T HA 0.514 4.864 4.350 -0.000 0.000 0.302 27 T C 0.980 175.621 174.700 -0.098 0.000 1.031 27 T CA 0.672 62.726 62.100 -0.075 0.000 1.127 27 T CB 1.186 70.014 68.868 -0.068 0.000 0.952 27 T HN 0.763 nan 8.240 nan 0.000 0.540 28 G N 2.933 111.685 108.800 -0.079 0.000 2.906 28 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.196 28 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.196 28 G C 0.859 175.733 174.900 -0.043 0.000 2.215 28 G CA 0.229 45.260 45.100 -0.115 0.000 1.518 28 G HN 0.877 nan 8.290 nan 0.000 0.495 29 K N 1.235 121.602 120.400 -0.056 0.000 2.362 29 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 29 K C 1.369 178.044 176.600 0.125 0.000 1.045 29 K CA 1.184 57.516 56.287 0.075 0.000 0.936 29 K CB -0.126 32.401 32.500 0.046 0.000 0.747 29 K HN 0.312 nan 8.250 nan 0.000 0.467 30 R N 2.322 122.856 120.500 0.056 0.000 3.563 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.297 30 R C -1.079 175.296 176.300 0.125 0.000 0.645 30 R CA 0.692 56.811 56.100 0.031 0.000 1.048 30 R CB -1.642 28.659 30.300 0.002 0.000 0.914 30 R HN 0.241 nan 8.270 nan 0.000 0.358 31 H N 4.990 124.091 119.070 0.052 0.000 1.661 31 H HA -0.242 4.314 4.556 -0.000 0.000 0.319 31 H C 1.266 176.641 175.328 0.078 0.000 0.783 31 H CA 0.727 56.809 56.048 0.056 0.000 1.065 31 H CB -0.528 29.256 29.762 0.037 0.000 1.497 31 H HN 0.526 nan 8.280 nan 0.000 0.257 32 L N 1.543 122.916 121.223 0.249 0.000 2.542 32 L HA -0.525 3.815 4.340 -0.000 0.000 0.239 32 L C 2.330 179.333 176.870 0.221 0.000 1.492 32 L CA 2.731 57.736 54.840 0.275 0.000 0.776 32 L CB -1.244 40.966 42.059 0.251 0.000 1.200 32 L HN 1.003 nan 8.230 nan 0.000 0.399 33 N N -4.386 114.408 118.700 0.157 0.000 2.804 33 N HA -0.336 4.404 4.740 -0.000 0.000 0.220 33 N C 1.198 176.802 175.510 0.158 0.000 0.878 33 N CA 1.657 54.780 53.050 0.123 0.000 1.387 33 N CB -1.386 37.171 38.487 0.117 0.000 0.940 33 N HN 0.550 nan 8.380 nan 0.000 0.592 34 W N 1.957 123.268 121.300 0.018 0.000 2.354 34 W HA -0.000 4.660 4.660 -0.000 0.000 0.315 34 W C 1.414 177.938 176.519 0.009 0.000 1.206 34 W CA 3.137 60.489 57.345 0.011 0.000 1.290 34 W CB -0.073 29.394 29.460 0.011 0.000 1.152 34 W HN 0.392 nan 8.180 nan 0.000 0.489 35 Q N -2.147 117.515 119.800 -0.230 0.000 0.845 35 Q HA -0.230 4.110 4.340 -0.000 0.000 0.245 35 Q C -0.407 175.245 176.000 -0.581 0.000 1.082 35 Q CA 0.444 56.034 55.803 -0.355 0.000 0.707 35 Q CB -1.321 27.249 28.738 -0.279 0.000 4.308 35 Q HN 0.116 nan 8.270 nan 0.000 0.326 36 K N 2.392 122.539 120.400 -0.422 0.000 2.327 36 K HA -0.095 4.225 4.320 -0.000 0.000 0.249 36 K C 0.844 177.076 176.600 -0.613 0.000 1.244 36 K CA 0.676 56.729 56.287 -0.389 0.000 1.253 36 K CB -0.513 31.822 32.500 -0.274 0.000 0.748 36 K HN 0.492 nan 8.250 nan 0.000 0.518 37 S N 2.291 117.693 115.700 -0.498 0.000 3.701 37 S HA -0.065 4.405 4.470 -0.000 0.000 0.285 37 S C 1.435 175.737 174.600 -0.497 0.000 1.635 37 S CA 0.329 58.197 58.200 -0.554 0.000 1.364 37 S CB -0.169 62.947 63.200 -0.140 0.000 0.569 37 S HN 0.887 nan 8.310 nan 0.000 0.345 38 G N -1.049 107.832 108.800 0.135 0.000 4.362 38 G HA2 0.088 4.048 3.960 -0.000 0.000 0.220 38 G HA3 0.088 4.048 3.960 -0.000 0.000 0.220 38 G C 0.313 175.414 174.900 0.334 0.000 0.795 38 G CA 0.580 45.927 45.100 0.413 0.000 0.920 38 G HN 0.823 nan 8.290 nan 0.000 0.715 39 K N -0.051 120.519 120.400 0.283 0.000 3.529 39 K HA -0.265 4.055 4.320 -0.000 0.000 0.313 39 K C 1.138 177.827 176.600 0.148 0.000 1.316 39 K CA 1.944 58.334 56.287 0.171 0.000 0.988 39 K CB -1.046 31.515 32.500 0.103 0.000 1.252 39 K HN 0.412 nan 8.250 nan 0.000 0.438 40 E N 1.223 121.541 120.200 0.196 0.000 2.072 40 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 40 E C 1.992 178.551 176.600 -0.069 0.000 0.985 40 E CA 1.556 57.929 56.400 -0.046 0.000 0.801 40 E CB -0.418 29.061 29.700 -0.369 0.000 0.750 40 E HN 0.607 nan 8.360 nan 0.000 0.452 41 I N 0.558 121.195 120.570 0.110 0.000 2.203 41 I HA -0.442 3.728 4.170 -0.000 0.000 0.237 41 I C 2.653 178.801 176.117 0.052 0.000 0.993 41 I CA 2.657 64.044 61.300 0.145 0.000 1.277 41 I CB -1.057 37.099 38.000 0.260 0.000 0.984 41 I HN 0.007 nan 8.210 nan 0.000 0.402 42 R N 1.037 121.575 120.500 0.063 0.000 2.140 42 R HA -0.232 4.108 4.340 -0.000 0.000 0.250 42 R C 1.296 177.600 176.300 0.006 0.000 1.150 42 R CA 2.145 58.266 56.100 0.036 0.000 0.966 42 R CB -0.458 29.864 30.300 0.036 0.000 0.869 42 R HN 0.663 nan 8.270 nan 0.000 0.445 43 Q N 0.914 120.702 119.800 -0.020 0.000 3.254 43 Q HA 0.048 4.388 4.340 -0.000 0.000 0.315 43 Q C -0.831 175.132 176.000 -0.062 0.000 1.405 43 Q CA 0.337 56.114 55.803 -0.043 0.000 0.966 43 Q CB 0.535 29.238 28.738 -0.059 0.000 1.706 43 Q HN 0.010 nan 8.270 nan 0.000 0.525 44 K N 0.576 120.953 120.400 -0.039 0.000 2.920 44 K HA 0.281 4.601 4.320 -0.000 0.000 0.175 44 K C -0.162 176.420 176.600 -0.028 0.000 1.099 44 K CA -0.190 56.070 56.287 -0.044 0.000 0.939 44 K CB 1.269 33.748 32.500 -0.036 0.000 1.148 44 K HN 0.380 nan 8.250 nan 0.000 0.613 45 G N 0.519 109.298 108.800 -0.035 0.000 2.537 45 G HA2 0.324 4.284 3.960 -0.000 0.000 0.297 45 G HA3 0.324 4.284 3.960 -0.000 0.000 0.297 45 G C -0.329 174.544 174.900 -0.044 0.000 1.310 45 G CA -0.821 44.263 45.100 -0.026 0.000 1.027 45 G HN 0.379 nan 8.290 nan 0.000 0.505 46 R N -0.748 119.735 120.500 -0.028 0.000 2.827 46 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 46 R C -0.601 175.651 176.300 -0.080 0.000 1.048 46 R CA -0.070 56.008 56.100 -0.037 0.000 1.173 46 R CB 0.170 30.469 30.300 -0.002 0.000 1.070 46 R HN 0.571 nan 8.270 nan 0.000 0.498 47 K N -0.083 120.242 120.400 -0.125 0.000 2.550 47 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 47 K C -0.877 175.564 176.600 -0.265 0.000 0.943 47 K CA -0.860 55.233 56.287 -0.324 0.000 0.806 47 K CB 0.601 32.846 32.500 -0.424 0.000 1.289 47 K HN 0.423 nan 8.250 nan 0.000 0.435 48 F N 1.361 121.301 119.950 -0.016 0.000 2.608 48 F HA 0.341 4.868 4.527 0.000 0.000 0.380 48 F C 0.200 175.989 175.800 -0.019 0.000 1.083 48 F CA -1.118 56.873 58.000 -0.016 0.000 1.266 48 F CB -0.233 38.758 39.000 -0.014 0.000 1.076 48 F HN 0.232 nan 8.300 nan 0.000 0.574 49 V N 2.760 122.711 119.914 0.062 0.000 2.973 49 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 49 V C -0.449 175.701 176.094 0.093 0.000 1.066 49 V CA -1.041 61.270 62.300 0.019 0.000 1.021 49 V CB 1.503 33.319 31.823 -0.011 0.000 1.076 49 V HN 0.792 nan 8.190 nan 0.000 0.462 50 L N 2.634 123.898 121.223 0.069 0.000 2.381 50 L HA 0.805 5.145 4.340 -0.000 0.000 0.274 50 L C 0.490 177.381 176.870 0.036 0.000 0.988 50 L CA 0.180 55.068 54.840 0.080 0.000 0.824 50 L CB 0.878 43.002 42.059 0.110 0.000 1.263 50 L HN 1.331 nan 8.230 nan 0.000 0.410 51 A N 4.322 127.157 122.820 0.025 0.000 2.416 51 A HA -0.183 4.137 4.320 -0.000 0.000 0.293 51 A C 0.846 178.430 177.584 -0.000 0.000 1.452 51 A CA 1.648 53.690 52.037 0.008 0.000 0.738 51 A CB -1.546 17.458 19.000 0.008 0.000 1.123 51 A HN 0.968 nan 8.150 nan 0.000 0.389 52 K N -1.921 118.476 120.400 -0.005 0.000 1.379 52 K HA 0.016 4.336 4.320 -0.000 0.000 0.097 52 K C -2.052 174.536 176.600 -0.020 0.000 2.247 52 K CA 0.663 56.942 56.287 -0.014 0.000 0.961 52 K CB -0.198 32.295 32.500 -0.012 0.000 2.447 52 K HN 0.349 nan 8.250 nan 0.000 0.327 53 P HA -0.044 nan 4.420 nan 0.000 0.228 53 P C 0.726 178.014 177.300 -0.021 0.000 1.166 53 P CA 0.875 63.966 63.100 -0.015 0.000 0.812 53 P CB 0.250 31.952 31.700 0.003 0.000 0.857 54 E N 1.337 121.526 120.200 -0.017 0.000 2.108 54 E HA -0.271 4.079 4.350 -0.000 0.000 0.203 54 E C 1.965 178.547 176.600 -0.031 0.000 1.022 54 E CA 1.866 58.252 56.400 -0.023 0.000 0.823 54 E CB -1.316 28.373 29.700 -0.018 0.000 0.744 54 E HN 0.138 nan 8.360 nan 0.000 0.456 55 A N 1.543 124.343 122.820 -0.032 0.000 1.845 55 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 55 A C 2.109 179.660 177.584 -0.056 0.000 1.195 55 A CA 1.744 53.755 52.037 -0.043 0.000 0.616 55 A CB -0.634 18.340 19.000 -0.044 0.000 0.832 55 A HN 0.230 nan 8.150 nan 0.000 0.443 56 E N -0.237 119.927 120.200 -0.059 0.000 2.086 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 56 E C 2.190 178.759 176.600 -0.052 0.000 1.012 56 E CA 1.557 57.916 56.400 -0.069 0.000 0.812 56 E CB -0.229 29.439 29.700 -0.053 0.000 0.743 56 E HN 0.535 nan 8.360 nan 0.000 0.453 57 R N -0.298 120.176 120.500 -0.043 0.000 2.189 57 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 57 R C 1.846 178.112 176.300 -0.057 0.000 1.092 57 R CA 0.661 56.733 56.100 -0.047 0.000 0.989 57 R CB -0.063 30.209 30.300 -0.047 0.000 0.876 57 R HN 0.232 nan 8.270 nan 0.000 0.457 58 I N 0.672 121.213 120.570 -0.049 0.000 2.500 58 I HA -0.158 4.012 4.170 -0.000 0.000 0.252 58 I C 1.575 177.673 176.117 -0.031 0.000 1.142 58 I CA 1.252 62.525 61.300 -0.045 0.000 1.451 58 I CB -0.396 37.582 38.000 -0.037 0.000 1.093 58 I HN 0.075 nan 8.210 nan 0.000 0.430 59 K N 0.622 121.005 120.400 -0.029 0.000 2.486 59 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 59 K C 0.640 177.261 176.600 0.035 0.000 1.033 59 K CA 0.392 56.683 56.287 0.007 0.000 1.004 59 K CB 0.178 32.658 32.500 -0.034 0.000 0.798 59 K HN 0.248 nan 8.250 nan 0.000 0.495 60 L N 2.022 123.246 121.223 0.001 0.000 2.843 60 L HA 0.200 4.540 4.340 -0.000 0.000 0.234 60 L C 0.871 177.725 176.870 -0.026 0.000 1.264 60 L CA -0.249 54.596 54.840 0.009 0.000 1.052 60 L CB 0.212 42.274 42.059 0.006 0.000 1.372 60 L HN 0.102 nan 8.230 nan 0.000 0.466 61 L N -0.038 121.176 121.223 -0.016 0.000 1.961 61 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 61 L C 2.048 178.892 176.870 -0.044 0.000 1.075 61 L CA 1.544 56.352 54.840 -0.054 0.000 0.749 61 L CB -0.176 41.866 42.059 -0.028 0.000 0.890 61 L HN 0.493 nan 8.230 nan 0.000 0.433 62 L N -0.648 120.606 121.223 0.050 0.000 2.179 62 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 62 L C -0.593 176.431 176.870 0.258 0.000 1.096 62 L CA 0.677 55.612 54.840 0.158 0.000 0.779 62 L CB -2.080 40.046 42.059 0.111 0.000 0.922 62 L HN 0.219 nan 8.230 nan 0.000 0.443 63 P HA -0.115 nan 4.420 nan 0.000 0.242 63 P C -0.048 177.395 177.300 0.238 0.000 1.197 63 P CA 0.178 63.370 63.100 0.154 0.000 0.765 63 P CB -0.041 31.713 31.700 0.091 0.000 0.936 64 Y N -0.411 119.896 120.300 0.012 0.000 2.560 64 Y HA -0.123 4.427 4.550 -0.000 0.000 0.281 64 Y C 1.369 177.276 175.900 0.011 0.000 0.910 64 Y CA 1.843 59.949 58.100 0.010 0.000 1.048 64 Y CB -1.753 36.711 38.460 0.008 0.000 0.874 64 Y HN 0.387 nan 8.280 nan 0.000 0.713 65 E N 0.000 120.317 120.200 0.195 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