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 3dom_1_D DATA FIRST_RESID 2 DATA SEQUENCE ARARKGALVQ CDPSIKALIL QIDAKMSDIV LEELDDTHLL VNPSKVEFVK DATA SEQUENCE HELNRLLSKN IYNPM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 R N 1.118 121.618 120.500 -0.001 0.000 3.262 3 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 3 R C -1.079 175.221 176.300 -0.000 0.000 1.147 3 R CA 0.432 56.532 56.100 -0.000 0.000 1.189 3 R CB 1.270 31.570 30.300 -0.000 0.000 1.271 3 R HN 1.648 nan 8.270 nan 0.000 0.447 4 A N 3.556 126.377 122.820 0.001 0.000 2.306 4 A HA 0.810 5.130 4.320 -0.000 0.000 0.330 4 A C -0.601 176.985 177.584 0.003 0.000 1.146 4 A CA -0.596 51.441 52.037 0.001 0.000 0.827 4 A CB 1.259 20.260 19.000 0.002 0.000 1.178 4 A HN 0.613 nan 8.150 nan 0.000 0.490 5 R N 1.460 121.962 120.500 0.004 0.000 2.515 5 R HA 0.274 4.614 4.340 -0.000 0.000 0.291 5 R C -1.099 175.206 176.300 0.007 0.000 1.046 5 R CA -0.474 55.629 56.100 0.005 0.000 0.914 5 R CB 1.317 31.621 30.300 0.006 0.000 1.191 5 R HN 0.849 nan 8.270 nan 0.000 0.435 6 K N 1.530 121.935 120.400 0.008 0.000 2.237 6 K HA 0.511 4.831 4.320 -0.000 0.000 0.270 6 K C 0.241 176.848 176.600 0.012 0.000 1.015 6 K CA 0.029 56.322 56.287 0.010 0.000 0.949 6 K CB 1.467 33.972 32.500 0.009 0.000 0.976 6 K HN 0.822 nan 8.250 nan 0.000 0.472 7 G N -0.308 108.501 108.800 0.016 0.000 2.348 7 G HA2 0.486 4.446 3.960 -0.000 0.000 0.296 7 G HA3 0.486 4.446 3.960 -0.000 0.000 0.296 7 G C -1.999 172.915 174.900 0.023 0.000 1.258 7 G CA -0.493 44.618 45.100 0.019 0.000 0.868 7 G HN 0.619 nan 8.290 nan 0.000 0.488 8 A N -0.491 122.346 122.820 0.028 0.000 2.330 8 A HA 0.720 5.040 4.320 -0.000 0.000 0.313 8 A C -0.981 176.626 177.584 0.039 0.000 1.124 8 A CA -0.523 51.532 52.037 0.031 0.000 0.774 8 A CB 1.509 20.528 19.000 0.031 0.000 1.198 8 A HN 1.679 nan 8.150 nan 0.000 0.465 9 L N 4.062 125.312 121.223 0.045 0.000 2.260 9 L HA 0.587 4.927 4.340 -0.000 0.000 0.289 9 L C -0.817 176.088 176.870 0.059 0.000 1.057 9 L CA 0.006 54.886 54.840 0.067 0.000 0.811 9 L CB 1.094 43.203 42.059 0.083 0.000 1.184 9 L HN 0.394 nan 8.230 nan 0.000 0.429 10 V N 5.710 125.654 119.914 0.051 0.000 2.394 10 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 10 V C -0.128 175.939 176.094 -0.045 0.000 1.031 10 V CA -0.461 61.845 62.300 0.009 0.000 0.881 10 V CB 1.334 33.160 31.823 0.005 0.000 0.982 10 V HN 0.862 nan 8.190 nan 0.000 0.451 11 Q N 4.862 124.602 119.800 -0.101 0.000 2.325 11 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 11 Q C -0.923 174.961 176.000 -0.193 0.000 1.020 11 Q CA -0.461 55.176 55.803 -0.276 0.000 0.785 11 Q CB 1.767 30.352 28.738 -0.256 0.000 1.259 11 Q HN 1.004 nan 8.270 nan 0.000 0.452 12 C N 0.722 119.896 119.300 -0.210 0.000 3.321 12 C HA 0.542 5.002 4.460 -0.000 0.000 0.329 12 C C -0.310 174.618 174.990 -0.105 0.000 1.394 12 C CA -1.136 57.811 59.018 -0.119 0.000 1.291 12 C CB 1.139 28.831 27.740 -0.080 0.000 1.606 12 C HN 0.993 nan 8.230 nan 0.000 0.463 13 D N 1.241 121.601 120.400 -0.067 0.000 2.419 13 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 13 D C -1.523 174.753 176.300 -0.039 0.000 1.165 13 D CA -0.368 53.603 54.000 -0.048 0.000 0.882 13 D CB 1.259 42.038 40.800 -0.035 0.000 1.201 13 D HN 0.352 nan 8.370 nan 0.000 0.443 14 P HA -0.114 nan 4.420 nan 0.000 0.220 14 P C 1.391 178.682 177.300 -0.015 0.000 1.148 14 P CA 1.389 64.478 63.100 -0.017 0.000 0.803 14 P CB 0.079 31.774 31.700 -0.009 0.000 0.782 15 S N -1.330 114.360 115.700 -0.017 0.000 2.395 15 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 15 S C 1.938 176.527 174.600 -0.018 0.000 1.027 15 S CA 0.704 58.895 58.200 -0.016 0.000 0.965 15 S CB -1.434 61.757 63.200 -0.016 0.000 0.812 15 S HN 0.052 nan 8.310 nan 0.000 0.482 16 I N 2.056 122.612 120.570 -0.023 0.000 2.252 16 I HA -0.144 4.025 4.170 -0.000 0.000 0.245 16 I C 2.773 178.877 176.117 -0.023 0.000 1.102 16 I CA 1.387 62.672 61.300 -0.026 0.000 1.385 16 I CB -0.305 37.675 38.000 -0.033 0.000 1.064 16 I HN 0.347 nan 8.210 nan 0.000 0.414 17 K N 1.543 121.929 120.400 -0.023 0.000 2.044 17 K HA -0.268 4.051 4.320 -0.000 0.000 0.210 17 K C 2.184 178.781 176.600 -0.006 0.000 1.049 17 K CA 1.927 58.206 56.287 -0.015 0.000 0.927 17 K CB -0.180 32.313 32.500 -0.012 0.000 0.713 17 K HN 0.304 nan 8.250 nan 0.000 0.443 18 A N 1.394 124.210 122.820 -0.006 0.000 1.902 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 18 A C 2.082 179.664 177.584 -0.004 0.000 1.181 18 A CA 1.163 53.198 52.037 -0.003 0.000 0.623 18 A CB -0.546 18.451 19.000 -0.004 0.000 0.818 18 A HN 0.329 nan 8.150 nan 0.000 0.443 19 L N -0.201 121.016 121.223 -0.009 0.000 2.079 19 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 19 L C 2.392 179.257 176.870 -0.008 0.000 1.081 19 L CA 1.703 56.537 54.840 -0.011 0.000 0.752 19 L CB -1.095 40.953 42.059 -0.020 0.000 0.896 19 L HN 0.448 nan 8.230 nan 0.000 0.433 20 I N -1.058 119.508 120.570 -0.006 0.000 2.439 20 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 20 I C 2.316 178.443 176.117 0.017 0.000 1.139 20 I CA 0.667 61.968 61.300 0.002 0.000 1.438 20 I CB -0.112 37.889 38.000 0.002 0.000 1.085 20 I HN 0.179 nan 8.210 nan 0.000 0.427 21 L N 0.002 121.233 121.223 0.014 0.000 2.291 21 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 21 L C 2.632 179.515 176.870 0.021 0.000 1.120 21 L CA 0.781 55.633 54.840 0.020 0.000 0.799 21 L CB -0.495 41.574 42.059 0.016 0.000 0.925 21 L HN 0.306 nan 8.230 nan 0.000 0.446 22 Q N 0.257 120.066 119.800 0.016 0.000 2.046 22 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 22 Q C 2.354 178.371 176.000 0.027 0.000 0.975 22 Q CA 1.611 57.423 55.803 0.016 0.000 0.836 22 Q CB -0.050 28.693 28.738 0.008 0.000 0.896 22 Q HN 0.564 nan 8.270 nan 0.000 0.428 23 I N 0.619 121.207 120.570 0.030 0.000 2.315 23 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 23 I C 1.892 178.061 176.117 0.086 0.000 1.117 23 I CA 1.246 62.580 61.300 0.057 0.000 1.404 23 I CB -0.246 37.779 38.000 0.041 0.000 1.071 23 I HN 0.114 nan 8.210 nan 0.000 0.419 24 D N 0.978 121.420 120.400 0.069 0.000 2.348 24 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 24 D C 2.096 178.424 176.300 0.048 0.000 0.970 24 D CA 0.946 54.986 54.000 0.067 0.000 0.889 24 D CB 0.207 41.039 40.800 0.053 0.000 0.912 24 D HN 0.297 nan 8.370 nan 0.000 0.524 25 A N 1.602 124.447 122.820 0.041 0.000 1.859 25 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 25 A C 2.053 179.654 177.584 0.029 0.000 1.209 25 A CA 2.376 54.431 52.037 0.031 0.000 0.639 25 A CB -0.703 18.313 19.000 0.027 0.000 0.835 25 A HN 0.332 nan 8.150 nan 0.000 0.450 26 K N -0.890 119.531 120.400 0.035 0.000 2.444 26 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 26 K C 1.146 177.759 176.600 0.021 0.000 1.024 26 K CA 1.120 57.424 56.287 0.027 0.000 1.077 26 K CB -0.101 32.416 32.500 0.030 0.000 0.833 26 K HN 0.526 nan 8.250 nan 0.000 0.517 27 M N -0.746 118.870 119.600 0.026 0.000 3.112 27 M HA 0.120 4.600 4.480 -0.000 0.000 0.229 27 M C 0.747 177.053 176.300 0.009 0.000 1.673 27 M CA 0.669 55.975 55.300 0.011 0.000 1.303 27 M CB 0.528 33.137 32.600 0.016 0.000 1.159 27 M HN 0.079 nan 8.290 nan 0.000 0.588 28 S N 0.531 116.243 115.700 0.021 0.000 3.018 28 S HA -0.124 4.346 4.470 -0.000 0.000 0.274 28 S C 0.159 174.768 174.600 0.015 0.000 1.300 28 S CA 1.108 59.319 58.200 0.019 0.000 1.179 28 S CB -1.299 61.908 63.200 0.012 0.000 1.427 28 S HN 0.726 nan 8.310 nan 0.000 0.668 29 D N -0.108 120.299 120.400 0.012 0.000 2.395 29 D HA 0.336 4.975 4.640 -0.000 0.000 0.213 29 D C 1.267 177.576 176.300 0.015 0.000 1.110 29 D CA -0.172 53.830 54.000 0.003 0.000 0.835 29 D CB -0.129 40.659 40.800 -0.020 0.000 0.965 29 D HN 0.548 nan 8.370 nan 0.000 0.505 30 I N -0.250 120.342 120.570 0.037 0.000 2.962 30 I HA 0.053 4.223 4.170 -0.000 0.000 0.246 30 I C 0.349 176.495 176.117 0.048 0.000 1.091 30 I CA 0.103 61.438 61.300 0.058 0.000 1.469 30 I CB 0.350 38.410 38.000 0.100 0.000 1.324 30 I HN -0.189 nan 8.210 nan 0.000 0.461 31 V N 3.476 123.416 119.914 0.043 0.000 2.470 31 V HA 0.054 4.174 4.120 -0.000 0.000 0.276 31 V C 1.165 177.276 176.094 0.028 0.000 1.040 31 V CA 0.207 62.528 62.300 0.036 0.000 1.008 31 V CB 1.228 33.071 31.823 0.034 0.000 0.990 31 V HN 0.266 nan 8.190 nan 0.000 0.477 32 L N 3.192 124.431 121.223 0.027 0.000 2.307 32 L HA 0.344 4.684 4.340 -0.000 0.000 0.211 32 L C 0.926 177.808 176.870 0.020 0.000 1.099 32 L CA 0.787 55.640 54.840 0.021 0.000 0.816 32 L CB 0.161 42.231 42.059 0.020 0.000 0.952 32 L HN 0.731 nan 8.230 nan 0.000 0.455 33 E N -0.165 120.049 120.200 0.024 0.000 2.431 33 E HA 0.145 4.494 4.350 -0.000 0.000 0.287 33 E C -1.320 175.297 176.600 0.028 0.000 1.032 33 E CA -0.484 55.929 56.400 0.022 0.000 0.839 33 E CB 1.414 31.125 29.700 0.019 0.000 1.218 33 E HN 0.043 nan 8.360 nan 0.000 0.424 34 E N 4.079 124.295 120.200 0.027 0.000 2.229 34 E HA 0.191 4.540 4.350 -0.000 0.000 0.283 34 E C 0.514 177.135 176.600 0.035 0.000 1.030 34 E CA -0.053 56.367 56.400 0.033 0.000 0.836 34 E CB 1.404 31.120 29.700 0.027 0.000 1.068 34 E HN 0.433 nan 8.360 nan 0.000 0.401 35 L N 1.965 123.220 121.223 0.053 0.000 2.187 35 L HA 0.037 4.377 4.340 -0.000 0.000 0.197 35 L C 0.764 177.658 176.870 0.039 0.000 1.090 35 L CA 0.753 55.618 54.840 0.042 0.000 0.781 35 L CB -0.043 42.045 42.059 0.048 0.000 0.956 35 L HN 0.610 nan 8.230 nan 0.000 0.463 36 D N -3.603 116.847 120.400 0.084 0.000 2.895 36 D HA 0.039 4.679 4.640 -0.000 0.000 0.320 36 D C -0.106 176.253 176.300 0.098 0.000 1.249 36 D CA -0.544 53.503 54.000 0.077 0.000 0.997 36 D CB 0.037 40.876 40.800 0.065 0.000 1.430 36 D HN -0.237 nan 8.370 nan 0.000 0.558 37 D N -1.830 118.618 120.400 0.080 0.000 2.371 37 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 37 D C 0.251 176.573 176.300 0.037 0.000 1.049 37 D CA 0.722 54.752 54.000 0.050 0.000 0.907 37 D CB 0.063 40.881 40.800 0.031 0.000 0.891 37 D HN 0.346 nan 8.370 nan 0.000 0.531 38 T N -1.912 112.683 114.554 0.069 0.000 3.186 38 T HA 0.117 4.467 4.350 -0.000 0.000 0.292 38 T C -0.845 173.682 174.700 -0.288 0.000 0.915 38 T CA -0.282 61.773 62.100 -0.075 0.000 0.902 38 T CB 0.475 69.316 68.868 -0.045 0.000 1.192 38 T HN 0.066 nan 8.240 nan 0.000 0.563 39 H N 0.001 119.073 119.070 0.003 0.000 2.865 39 H HA 0.702 5.256 4.556 -0.003 0.000 0.362 39 H C -1.149 174.183 175.328 0.006 0.000 1.114 39 H CA -0.558 55.493 56.048 0.005 0.000 1.208 39 H CB 1.428 31.193 29.762 0.004 0.000 1.727 39 H HN 0.041 nan 8.280 nan 0.000 0.534 40 L N 2.378 123.667 121.223 0.111 0.000 2.401 40 L HA 0.361 4.701 4.340 -0.000 0.000 0.266 40 L C -0.969 175.942 176.870 0.069 0.000 0.991 40 L CA -1.100 53.783 54.840 0.072 0.000 0.818 40 L CB 2.152 44.236 42.059 0.041 0.000 1.321 40 L HN 0.296 nan 8.230 nan 0.000 0.413 41 L N 3.403 124.658 121.223 0.054 0.000 2.331 41 L HA 0.574 4.913 4.340 -0.000 0.000 0.278 41 L C -0.561 176.331 176.870 0.038 0.000 1.106 41 L CA 0.239 55.105 54.840 0.043 0.000 0.824 41 L CB 1.321 43.400 42.059 0.033 0.000 1.142 41 L HN 0.305 nan 8.230 nan 0.000 0.443 42 V N 4.953 124.889 119.914 0.037 0.000 2.962 42 V HA 0.342 4.462 4.120 -0.000 0.000 0.313 42 V C 0.016 176.132 176.094 0.035 0.000 1.099 42 V CA -1.089 61.234 62.300 0.038 0.000 0.971 42 V CB 2.039 33.888 31.823 0.042 0.000 1.028 42 V HN 0.811 nan 8.190 nan 0.000 0.430 43 N N 3.787 122.508 118.700 0.036 0.000 2.440 43 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 43 N C -1.769 173.762 175.510 0.035 0.000 1.239 43 N CA -1.086 51.982 53.050 0.030 0.000 0.909 43 N CB 1.617 40.119 38.487 0.026 0.000 1.066 43 N HN 0.346 nan 8.380 nan 0.000 0.474 44 P HA -0.175 nan 4.420 nan 0.000 0.216 44 P C 1.166 178.487 177.300 0.034 0.000 1.150 44 P CA 1.297 64.415 63.100 0.030 0.000 0.843 44 P CB 0.127 31.840 31.700 0.022 0.000 0.787 45 S N -2.149 113.568 115.700 0.028 0.000 2.603 45 S HA 0.063 4.532 4.470 -0.000 0.000 0.220 45 S C 1.321 175.946 174.600 0.042 0.000 0.967 45 S CA 0.382 58.598 58.200 0.026 0.000 0.920 45 S CB -0.559 62.646 63.200 0.009 0.000 0.773 45 S HN 0.018 nan 8.310 nan 0.000 0.529 46 K N 0.880 121.317 120.400 0.063 0.000 2.387 46 K HA 0.349 4.668 4.320 -0.000 0.000 0.203 46 K C 1.229 177.924 176.600 0.158 0.000 1.030 46 K CA 0.092 56.450 56.287 0.119 0.000 1.099 46 K CB 0.464 33.032 32.500 0.113 0.000 0.863 46 K HN 0.286 nan 8.250 nan 0.000 0.529 47 V N 1.268 121.243 119.914 0.102 0.000 2.379 47 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 47 V C 2.146 178.291 176.094 0.085 0.000 1.044 47 V CA 1.642 63.990 62.300 0.081 0.000 1.036 47 V CB -0.105 31.749 31.823 0.052 0.000 0.664 47 V HN 0.224 nan 8.190 nan 0.000 0.453 48 E N -0.219 120.041 120.200 0.100 0.000 2.051 48 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 48 E C 1.984 178.669 176.600 0.142 0.000 0.991 48 E CA 1.418 57.881 56.400 0.105 0.000 0.799 48 E CB -0.512 29.248 29.700 0.100 0.000 0.748 48 E HN 0.598 nan 8.360 nan 0.000 0.449 49 F N 1.379 121.345 119.950 0.027 0.000 2.095 49 F HA -0.248 4.281 4.527 0.002 0.000 0.298 49 F C 2.248 178.074 175.800 0.044 0.000 1.104 49 F CA 1.212 59.222 58.000 0.016 0.000 1.232 49 F CB -0.489 38.502 39.000 -0.015 0.000 0.987 49 F HN -0.181 nan 8.300 nan 0.000 0.475 50 V N 1.120 120.988 119.914 -0.076 0.000 2.231 50 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 50 V C 2.493 178.489 176.094 -0.163 0.000 1.054 50 V CA 2.542 64.737 62.300 -0.175 0.000 1.015 50 V CB -0.755 31.066 31.823 -0.004 0.000 0.638 50 V HN 0.335 nan 8.190 nan 0.000 0.444 51 K N -1.005 119.358 120.400 -0.063 0.000 2.015 51 K HA -0.283 4.037 4.320 -0.000 0.000 0.216 51 K C 2.289 178.858 176.600 -0.052 0.000 1.052 51 K CA 2.006 58.266 56.287 -0.046 0.000 0.937 51 K CB -0.560 31.933 32.500 -0.011 0.000 0.719 51 K HN 0.525 nan 8.250 nan 0.000 0.446 52 H N 1.162 120.149 119.070 -0.139 0.000 2.353 52 H HA -0.172 4.385 4.556 0.000 0.000 0.298 52 H C 2.067 177.276 175.328 -0.200 0.000 1.103 52 H CA 2.125 58.092 56.048 -0.134 0.000 1.293 52 H CB 0.138 29.848 29.762 -0.087 0.000 1.372 52 H HN 0.232 nan 8.280 nan 0.000 0.501 53 E N 0.540 120.649 120.200 -0.152 0.000 2.031 53 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 53 E C 2.847 179.370 176.600 -0.129 0.000 0.994 53 E CA 1.237 57.496 56.400 -0.234 0.000 0.800 53 E CB -0.503 28.838 29.700 -0.598 0.000 0.752 53 E HN 0.498 nan 8.360 nan 0.000 0.447 54 L N 0.396 121.540 121.223 -0.132 0.000 2.021 54 L HA -0.269 4.070 4.340 -0.000 0.000 0.215 54 L C 2.328 179.156 176.870 -0.070 0.000 1.074 54 L CA 1.844 56.633 54.840 -0.084 0.000 0.760 54 L CB -0.656 41.358 42.059 -0.075 0.000 0.889 54 L HN 0.227 nan 8.230 nan 0.000 0.433 55 N N -0.616 118.032 118.700 -0.087 0.000 2.205 55 N HA -0.157 4.582 4.740 -0.000 0.000 0.186 55 N C 1.949 177.408 175.510 -0.085 0.000 1.015 55 N CA 0.955 53.946 53.050 -0.099 0.000 0.862 55 N CB -0.001 38.389 38.487 -0.161 0.000 0.986 55 N HN 0.169 nan 8.380 nan 0.000 0.429 56 R N 0.178 120.640 120.500 -0.064 0.000 2.062 56 R HA 0.031 4.370 4.340 -0.000 0.000 0.231 56 R C 1.950 178.240 176.300 -0.015 0.000 1.136 56 R CA 0.867 56.955 56.100 -0.020 0.000 0.948 56 R CB -0.421 29.904 30.300 0.041 0.000 0.845 56 R HN 0.254 nan 8.270 nan 0.000 0.430 57 L N 1.051 122.262 121.223 -0.021 0.000 2.189 57 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 57 L C 2.403 179.266 176.870 -0.012 0.000 1.097 57 L CA 0.651 55.484 54.840 -0.013 0.000 0.764 57 L CB -0.425 41.623 42.059 -0.019 0.000 0.900 57 L HN 0.281 nan 8.230 nan 0.000 0.436 58 L N -0.570 120.640 121.223 -0.022 0.000 2.017 58 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 58 L C 2.558 179.422 176.870 -0.010 0.000 1.073 58 L CA 1.814 56.643 54.840 -0.018 0.000 0.745 58 L CB -0.805 41.237 42.059 -0.028 0.000 0.894 58 L HN 0.270 nan 8.230 nan 0.000 0.432 59 S N -1.006 114.686 115.700 -0.014 0.000 2.436 59 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 59 S C 1.845 176.447 174.600 0.003 0.000 1.014 59 S CA 0.371 58.566 58.200 -0.007 0.000 0.950 59 S CB 0.173 63.364 63.200 -0.014 0.000 0.784 59 S HN 0.262 nan 8.310 nan 0.000 0.504 60 K N 2.295 122.699 120.400 0.007 0.000 2.025 60 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 60 K C 0.250 176.863 176.600 0.022 0.000 1.049 60 K CA 0.850 57.146 56.287 0.015 0.000 0.933 60 K CB -0.589 31.921 32.500 0.017 0.000 0.714 60 K HN 0.240 nan 8.250 nan 0.000 0.438 61 N N 1.307 120.021 118.700 0.023 0.000 3.259 61 N HA 0.115 4.855 4.740 -0.000 0.000 0.308 61 N C -0.521 175.020 175.510 0.050 0.000 1.334 61 N CA 0.147 53.220 53.050 0.038 0.000 1.202 61 N CB -0.206 38.297 38.487 0.026 0.000 1.485 61 N HN 0.136 nan 8.380 nan 0.000 0.549 62 I N 1.603 122.204 120.570 0.050 0.000 2.337 62 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 62 I C -0.005 176.163 176.117 0.086 0.000 1.041 62 I CA -1.072 60.263 61.300 0.059 0.000 1.199 62 I CB 0.229 38.244 38.000 0.025 0.000 1.370 62 I HN 0.171 nan 8.210 nan 0.000 0.470 63 Y N 7.559 127.856 120.300 -0.004 0.000 2.811 63 Y HA 0.002 4.552 4.550 -0.001 0.000 0.334 63 Y C 0.035 175.934 175.900 -0.003 0.000 1.247 63 Y CA 0.400 58.498 58.100 -0.003 0.000 1.526 63 Y CB 0.308 38.766 38.460 -0.003 0.000 1.284 63 Y HN 0.531 nan 8.280 nan 0.000 0.586 64 N N 7.707 125.991 118.700 -0.692 0.000 2.549 64 N HA 0.314 5.054 4.740 -0.000 0.000 0.281 64 N C -2.345 172.698 175.510 -0.779 0.000 1.084 64 N CA -1.874 50.815 53.050 -0.602 0.000 0.862 64 N CB 1.650 39.985 38.487 -0.253 0.000 1.333 64 N HN 0.408 nan 8.380 nan 0.000 0.523 65 P HA 0.026 nan 4.420 nan 0.000 0.234 65 P C 0.325 177.514 177.300 -0.185 0.000 1.167 65 P CA 0.722 63.558 63.100 -0.441 0.000 0.763 65 P CB 0.427 32.007 31.700 -0.200 0.000 0.835 66 M N 0.000 119.498 119.600 -0.170 0.000 0.000 66 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 66 M CA 0.000 55.245 55.300 -0.091 0.000 0.000 66 M CB 0.000 32.557 32.600 -0.072 0.000 0.000 66 M HN 0.000 nan 8.290 nan 0.000 0.000