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 1r9t_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 I N 1.441 122.086 120.570 0.124 0.000 6.048 2 I HA -0.260 3.909 4.170 -0.001 0.000 0.126 2 I C -0.090 176.396 176.117 0.614 0.000 1.335 2 I CA 0.691 62.224 61.300 0.389 0.000 2.546 2 I CB 0.112 38.181 38.000 0.116 0.000 2.464 2 I HN 0.372 nan 8.210 nan 0.000 0.300 3 V N 7.185 126.419 119.914 -1.135 0.000 2.963 3 V HA 0.192 4.311 4.120 -0.001 0.000 0.306 3 V C -1.898 173.807 176.094 -0.649 0.000 1.077 3 V CA -0.538 60.670 62.300 -1.819 0.000 1.124 3 V CB 0.573 31.824 31.823 -0.955 0.000 0.987 3 V HN 0.593 nan 8.190 nan 0.000 0.487 4 P HA 0.471 nan 4.420 nan 0.000 0.285 4 P C -1.077 176.102 177.300 -0.203 0.000 1.280 4 P CA -0.640 62.310 63.100 -0.250 0.000 0.862 4 P CB 1.126 32.677 31.700 -0.248 0.000 1.153 5 V N 2.351 122.183 119.914 -0.136 0.000 2.607 5 V HA 0.315 4.434 4.120 -0.001 0.000 0.289 5 V C 0.237 176.264 176.094 -0.111 0.000 1.053 5 V CA -0.380 61.864 62.300 -0.093 0.000 0.996 5 V CB -0.164 31.624 31.823 -0.059 0.000 0.995 5 V HN 0.587 nan 8.190 nan 0.000 0.476 6 R N 1.405 121.847 120.500 -0.096 0.000 1.328 6 R HA -0.177 4.162 4.340 -0.001 0.000 0.395 6 R C -0.038 176.163 176.300 -0.165 0.000 1.339 6 R CA 0.505 56.548 56.100 -0.094 0.000 1.351 6 R CB -1.127 29.148 30.300 -0.043 0.000 3.744 6 R HN 1.062 nan 8.270 nan 0.000 0.472 7 C N 5.132 124.339 119.300 -0.155 0.000 2.629 7 C HA 0.217 4.676 4.460 -0.001 0.000 0.410 7 C C 1.926 176.895 174.990 -0.035 0.000 1.339 7 C CA -0.588 58.311 59.018 -0.199 0.000 1.810 7 C CB -0.951 26.725 27.740 -0.108 0.000 2.549 7 C HN 0.681 nan 8.230 nan 0.000 0.589 8 F N 3.621 123.572 119.950 0.000 0.000 2.052 8 F HA -0.279 4.247 4.527 -0.002 0.000 0.297 8 F C 2.843 178.642 175.800 -0.001 0.000 1.166 8 F CA 2.231 60.233 58.000 0.003 0.000 1.218 8 F CB -0.898 38.109 39.000 0.012 0.000 0.943 8 F HN 0.781 nan 8.300 nan 0.000 0.521 9 S N -0.628 115.231 115.700 0.265 0.000 2.374 9 S HA -0.314 4.156 4.470 -0.001 0.000 0.227 9 S C 1.872 176.510 174.600 0.064 0.000 1.037 9 S CA 1.356 59.630 58.200 0.124 0.000 1.024 9 S CB -1.395 61.861 63.200 0.094 0.000 0.861 9 S HN 0.706 nan 8.310 nan 0.000 0.456 10 c N 0.264 118.890 118.600 0.043 0.000 2.992 10 c HA 0.766 5.336 4.570 -0.001 0.000 0.277 10 c C 2.208 176.298 174.090 0.000 0.000 1.564 10 c CA 0.795 57.125 56.329 0.002 0.000 1.722 10 c CB 0.289 42.780 42.510 -0.033 0.000 1.895 10 c HN 0.628 nan 8.230 nan 0.000 0.701 11 G N 0.072 108.867 108.800 -0.008 0.000 4.378 11 G HA2 0.111 4.070 3.960 -0.001 0.000 0.191 11 G HA3 0.111 4.070 3.960 -0.001 0.000 0.191 11 G C -0.080 174.809 174.900 -0.017 0.000 0.748 11 G CA -0.178 44.919 45.100 -0.005 0.000 0.826 11 G HN 0.567 nan 8.290 nan 0.000 0.464 12 K N 2.542 122.925 120.400 -0.028 0.000 2.349 12 K HA 0.464 4.783 4.320 -0.001 0.000 0.288 12 K C 1.136 177.712 176.600 -0.040 0.000 1.058 12 K CA -0.300 55.968 56.287 -0.032 0.000 0.953 12 K CB 1.069 33.548 32.500 -0.036 0.000 0.997 12 K HN 0.175 nan 8.250 nan 0.000 0.477 13 V N 2.985 122.880 119.914 -0.033 0.000 2.902 13 V HA -0.139 3.981 4.120 -0.001 0.000 0.297 13 V C 0.990 177.058 176.094 -0.044 0.000 1.230 13 V CA 0.286 62.564 62.300 -0.037 0.000 1.344 13 V CB 0.114 31.922 31.823 -0.025 0.000 0.889 13 V HN 0.728 nan 8.190 nan 0.000 0.515 14 V N -0.166 119.716 119.914 -0.054 0.000 3.110 14 V HA 0.332 4.452 4.120 -0.001 0.000 0.233 14 V C 2.119 178.198 176.094 -0.024 0.000 1.550 14 V CA 0.571 62.843 62.300 -0.046 0.000 1.186 14 V CB -0.713 31.067 31.823 -0.072 0.000 1.052 14 V HN 1.018 nan 8.190 nan 0.000 0.452 15 G N 2.452 111.217 108.800 -0.058 0.000 2.790 15 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 15 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 15 G C 0.872 175.777 174.900 0.008 0.000 1.095 15 G CA 1.521 46.588 45.100 -0.054 0.000 0.713 15 G HN 0.810 nan 8.290 nan 0.000 0.603 16 D N -1.142 119.268 120.400 0.016 0.000 2.424 16 D HA 0.136 4.775 4.640 -0.001 0.000 0.220 16 D C 1.244 177.578 176.300 0.057 0.000 1.150 16 D CA -0.156 53.863 54.000 0.033 0.000 0.831 16 D CB 0.042 40.850 40.800 0.014 0.000 0.981 16 D HN 0.220 nan 8.370 nan 0.000 0.500 17 K N -0.663 119.788 120.400 0.085 0.000 2.483 17 K HA 0.132 4.452 4.320 -0.001 0.000 0.206 17 K C 0.934 177.618 176.600 0.139 0.000 1.086 17 K CA -0.538 55.801 56.287 0.088 0.000 1.052 17 K CB 0.626 33.150 32.500 0.039 0.000 0.904 17 K HN 0.100 nan 8.250 nan 0.000 0.557 18 W N 1.831 123.148 121.300 0.027 0.000 2.452 18 W HA -0.072 4.587 4.660 -0.001 0.000 0.313 18 W C 1.137 177.733 176.519 0.128 0.000 1.176 18 W CA 1.319 58.715 57.345 0.085 0.000 1.350 18 W CB 0.260 29.730 29.460 0.017 0.000 1.148 18 W HN 0.025 nan 8.180 nan 0.000 0.498 19 E N 0.485 120.701 120.200 0.027 0.000 2.153 19 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 19 E C 2.140 178.653 176.600 -0.144 0.000 0.988 19 E CA 1.759 58.093 56.400 -0.110 0.000 0.811 19 E CB -0.211 29.522 29.700 0.055 0.000 0.746 19 E HN 0.223 nan 8.360 nan 0.000 0.466 20 S N 0.465 116.134 115.700 -0.053 0.000 2.383 20 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 20 S C 1.793 176.359 174.600 -0.057 0.000 1.026 20 S CA 1.150 59.329 58.200 -0.035 0.000 0.981 20 S CB -0.437 62.769 63.200 0.010 0.000 0.818 20 S HN 0.424 nan 8.310 nan 0.000 0.472 21 Y N 1.920 122.078 120.300 -0.237 0.000 2.337 21 Y HA 0.113 4.662 4.550 -0.001 0.000 0.293 21 Y C 1.492 177.191 175.900 -0.335 0.000 1.123 21 Y CA 0.657 58.601 58.100 -0.260 0.000 1.201 21 Y CB -0.294 38.016 38.460 -0.250 0.000 1.011 21 Y HN 0.050 nan 8.280 nan 0.000 0.545 22 L N 1.082 121.907 121.223 -0.664 0.000 2.551 22 L HA -0.096 4.243 4.340 -0.001 0.000 0.228 22 L C 1.713 178.338 176.870 -0.408 0.000 1.153 22 L CA 0.954 55.395 54.840 -0.665 0.000 0.851 22 L CB -1.064 40.720 42.059 -0.459 0.000 0.959 22 L HN 0.312 nan 8.230 nan 0.000 0.451 23 N N -0.832 117.685 118.700 -0.305 0.000 2.349 23 N HA 0.063 4.803 4.740 -0.001 0.000 0.180 23 N C 1.753 177.159 175.510 -0.172 0.000 1.024 23 N CA 0.709 53.649 53.050 -0.184 0.000 0.869 23 N CB 0.036 38.453 38.487 -0.117 0.000 1.022 23 N HN 0.220 nan 8.380 nan 0.000 0.433 24 L N 0.874 121.994 121.223 -0.171 0.000 2.265 24 L HA -0.071 4.268 4.340 -0.001 0.000 0.215 24 L C 1.905 178.666 176.870 -0.182 0.000 1.117 24 L CA 0.595 55.355 54.840 -0.132 0.000 0.782 24 L CB -0.354 41.652 42.059 -0.088 0.000 0.914 24 L HN 0.126 nan 8.230 nan 0.000 0.441 25 L N -0.843 120.193 121.223 -0.310 0.000 2.068 25 L HA -0.144 4.195 4.340 -0.001 0.000 0.204 25 L C 2.530 179.301 176.870 -0.165 0.000 1.076 25 L CA 1.027 55.715 54.840 -0.253 0.000 0.753 25 L CB -0.555 41.300 42.059 -0.339 0.000 0.910 25 L HN 0.260 nan 8.230 nan 0.000 0.439 26 Q N -0.468 119.226 119.800 -0.177 0.000 2.488 26 Q HA -0.156 4.183 4.340 -0.001 0.000 0.211 26 Q C 1.720 177.669 176.000 -0.084 0.000 0.967 26 Q CA 0.971 56.701 55.803 -0.123 0.000 0.926 26 Q CB 0.486 29.146 28.738 -0.130 0.000 0.992 26 Q HN 0.400 nan 8.270 nan 0.000 0.506 27 E N -0.655 119.494 120.200 -0.084 0.000 3.027 27 E HA -0.044 4.305 4.350 -0.001 0.000 0.221 27 E C 0.000 176.568 176.600 -0.053 0.000 1.070 27 E CA 0.766 57.128 56.400 -0.064 0.000 1.705 27 E CB 0.460 30.117 29.700 -0.071 0.000 1.998 27 E HN 0.441 nan 8.360 nan 0.000 0.976 28 D N 1.671 122.036 120.400 -0.057 0.000 2.342 28 D HA 0.054 4.693 4.640 -0.001 0.000 0.221 28 D C -0.552 175.725 176.300 -0.039 0.000 1.101 28 D CA -0.040 53.935 54.000 -0.042 0.000 0.837 28 D CB -0.055 40.725 40.800 -0.033 0.000 0.938 28 D HN 0.156 nan 8.370 nan 0.000 0.508 29 E N 0.368 120.539 120.200 -0.048 0.000 2.302 29 E HA -0.177 4.172 4.350 -0.001 0.000 0.186 29 E C -0.680 175.899 176.600 -0.035 0.000 1.444 29 E CA 0.286 56.661 56.400 -0.042 0.000 0.671 29 E CB -1.337 28.344 29.700 -0.031 0.000 1.122 29 E HN 0.458 nan 8.360 nan 0.000 0.366 30 L N 1.329 122.525 121.223 -0.045 0.000 2.371 30 L HA 0.346 4.686 4.340 -0.001 0.000 0.262 30 L C 0.246 177.101 176.870 -0.024 0.000 1.006 30 L CA -0.985 53.837 54.840 -0.030 0.000 0.818 30 L CB 1.752 43.793 42.059 -0.030 0.000 1.354 30 L HN 0.224 nan 8.230 nan 0.000 0.415 31 D N 1.483 121.882 120.400 -0.001 0.000 2.312 31 D HA 0.017 4.656 4.640 -0.001 0.000 0.252 31 D C 0.300 176.629 176.300 0.047 0.000 1.150 31 D CA -0.331 53.679 54.000 0.017 0.000 0.870 31 D CB 1.830 42.640 40.800 0.018 0.000 1.153 31 D HN 0.475 nan 8.370 nan 0.000 0.457 32 E N 2.748 122.992 120.200 0.073 0.000 2.279 32 E HA -0.182 4.167 4.350 -0.001 0.000 0.205 32 E C 2.015 178.713 176.600 0.163 0.000 1.028 32 E CA 1.510 58.020 56.400 0.183 0.000 0.830 32 E CB -0.749 29.088 29.700 0.228 0.000 0.736 32 E HN 0.765 nan 8.360 nan 0.000 0.478 33 G N -0.428 108.426 108.800 0.091 0.000 2.443 33 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.219 33 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.219 33 G C 1.464 176.398 174.900 0.058 0.000 1.131 33 G CA 1.244 46.382 45.100 0.064 0.000 0.775 33 G HN 0.348 nan 8.290 nan 0.000 0.547 34 T N 1.024 115.614 114.554 0.060 0.000 3.031 34 T HA 0.350 4.699 4.350 -0.001 0.000 0.236 34 T C 2.767 177.504 174.700 0.061 0.000 1.005 34 T CA 0.969 63.097 62.100 0.046 0.000 1.230 34 T CB -0.708 68.179 68.868 0.031 0.000 0.913 34 T HN 0.311 nan 8.240 nan 0.000 0.419 35 A N 2.655 125.520 122.820 0.075 0.000 1.861 35 A HA -0.270 4.049 4.320 -0.001 0.000 0.248 35 A C 2.177 179.836 177.584 0.125 0.000 2.075 35 A CA 2.204 54.314 52.037 0.122 0.000 0.818 35 A CB -1.561 17.573 19.000 0.223 0.000 0.844 35 A HN 0.441 nan 8.150 nan 0.000 0.498 36 L N -1.069 120.229 121.223 0.125 0.000 1.980 36 L HA -0.328 4.012 4.340 -0.001 0.000 0.232 36 L C 2.854 179.736 176.870 0.021 0.000 1.092 36 L CA 2.792 57.643 54.840 0.019 0.000 0.808 36 L CB -1.459 40.602 42.059 0.003 0.000 0.908 36 L HN 0.628 nan 8.230 nan 0.000 0.442 37 S N -0.649 115.068 115.700 0.029 0.000 2.389 37 S HA -0.329 4.140 4.470 -0.001 0.000 0.229 37 S C 1.873 176.486 174.600 0.022 0.000 1.048 37 S CA 2.145 60.359 58.200 0.024 0.000 1.117 37 S CB -0.604 62.613 63.200 0.027 0.000 1.020 37 S HN 0.389 nan 8.310 nan 0.000 0.430 38 R N 1.343 121.860 120.500 0.028 0.000 2.139 38 R HA -0.120 4.220 4.340 -0.001 0.000 0.243 38 R C 1.633 177.947 176.300 0.023 0.000 1.145 38 R CA 1.406 57.520 56.100 0.024 0.000 0.976 38 R CB -0.508 29.805 30.300 0.022 0.000 0.866 38 R HN 0.416 nan 8.270 nan 0.000 0.449 39 L N -0.796 120.444 121.223 0.028 0.000 2.599 39 L HA 0.306 4.645 4.340 -0.001 0.000 0.230 39 L C 1.475 178.346 176.870 0.002 0.000 1.141 39 L CA 0.632 55.482 54.840 0.017 0.000 0.877 39 L CB 0.478 42.551 42.059 0.024 0.000 1.009 39 L HN 0.580 nan 8.230 nan 0.000 0.447 40 G N -0.747 108.053 108.800 0.000 0.000 2.284 40 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.201 40 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.201 40 G C 0.241 175.135 174.900 -0.010 0.000 0.998 40 G CA -0.578 44.519 45.100 -0.004 0.000 0.651 40 G HN 0.106 nan 8.290 nan 0.000 0.489 41 L N 1.360 122.573 121.223 -0.015 0.000 2.534 41 L HA 0.362 4.701 4.340 -0.001 0.000 0.271 41 L C 1.376 178.245 176.870 -0.002 0.000 1.178 41 L CA 1.234 56.063 54.840 -0.018 0.000 0.907 41 L CB 0.914 42.954 42.059 -0.033 0.000 1.164 41 L HN 0.613 nan 8.230 nan 0.000 0.482 42 K N 4.370 124.768 120.400 -0.003 0.000 2.763 42 K HA 0.152 4.471 4.320 -0.001 0.000 0.207 42 K C 0.325 176.926 176.600 0.001 0.000 1.532 42 K CA -0.631 55.660 56.287 0.006 0.000 1.059 42 K CB 0.158 32.654 32.500 -0.007 0.000 1.854 42 K HN 0.519 nan 8.250 nan 0.000 0.497 43 R N 1.689 122.156 120.500 -0.055 0.000 2.640 43 R HA -0.034 4.305 4.340 -0.001 0.000 0.270 43 R C 0.332 176.612 176.300 -0.035 0.000 1.024 43 R CA 0.125 56.139 56.100 -0.143 0.000 1.085 43 R CB -0.268 29.878 30.300 -0.257 0.000 0.963 43 R HN 0.494 nan 8.270 nan 0.000 0.426 44 Y N 0.825 121.127 120.300 0.003 0.000 2.529 44 Y HA 0.079 4.628 4.550 -0.001 0.000 0.290 44 Y C 1.768 177.674 175.900 0.010 0.000 1.177 44 Y CA -0.682 57.421 58.100 0.005 0.000 1.305 44 Y CB -1.071 37.394 38.460 0.008 0.000 1.047 44 Y HN 0.671 nan 8.280 nan 0.000 0.522 45 C N -1.199 118.126 119.300 0.042 0.000 2.442 45 C HA -0.181 4.278 4.460 -0.001 0.000 0.279 45 C C 2.656 177.686 174.990 0.066 0.000 1.237 45 C CA 0.633 59.708 59.018 0.096 0.000 1.722 45 C CB -1.569 26.170 27.740 -0.002 0.000 2.056 45 C HN 0.678 nan 8.230 nan 0.000 0.469 46 c N 0.726 119.326 118.600 0.000 0.000 2.413 46 c HA -0.101 4.468 4.570 -0.001 0.000 0.277 46 c C 3.161 177.255 174.090 0.005 0.000 1.265 46 c CA 1.387 57.704 56.329 -0.019 0.000 1.752 46 c CB -1.541 40.945 42.510 -0.041 0.000 1.998 46 c HN 0.624 nan 8.230 nan 0.000 0.489 47 R N 0.955 121.490 120.500 0.058 0.000 2.075 47 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 47 R C 2.342 178.658 176.300 0.027 0.000 1.126 47 R CA 1.612 57.736 56.100 0.040 0.000 0.963 47 R CB -0.304 30.051 30.300 0.091 0.000 0.858 47 R HN 0.584 nan 8.270 nan 0.000 0.435 48 R N 0.422 120.971 120.500 0.081 0.000 2.170 48 R HA -0.158 4.182 4.340 -0.001 0.000 0.242 48 R C 1.766 178.094 176.300 0.047 0.000 1.145 48 R CA 1.857 58.006 56.100 0.082 0.000 0.984 48 R CB -0.655 29.726 30.300 0.136 0.000 0.869 48 R HN 0.186 nan 8.270 nan 0.000 0.455 49 M N -0.467 119.136 119.600 0.005 0.000 2.175 49 M HA 0.035 4.514 4.480 -0.001 0.000 0.264 49 M C 1.390 177.673 176.300 -0.028 0.000 1.063 49 M CA 1.384 56.656 55.300 -0.046 0.000 1.119 49 M CB 0.112 32.636 32.600 -0.126 0.000 1.377 49 M HN 0.189 nan 8.290 nan 0.000 0.415 50 I N -0.619 119.941 120.570 -0.017 0.000 2.585 50 I HA -0.106 4.063 4.170 -0.001 0.000 0.254 50 I C 2.069 178.244 176.117 0.096 0.000 1.129 50 I CA 0.817 62.139 61.300 0.036 0.000 1.455 50 I CB -1.157 36.722 38.000 -0.201 0.000 1.111 50 I HN 0.323 nan 8.210 nan 0.000 0.433 51 L N 0.402 121.643 121.223 0.030 0.000 2.217 51 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 51 L C 2.146 179.101 176.870 0.143 0.000 1.107 51 L CA 1.871 56.758 54.840 0.077 0.000 0.783 51 L CB -0.975 41.109 42.059 0.042 0.000 0.919 51 L HN 0.104 nan 8.230 nan 0.000 0.442 52 T N -1.472 113.154 114.554 0.121 0.000 2.755 52 T HA -0.099 4.250 4.350 -0.001 0.000 0.251 52 T C 0.513 175.311 174.700 0.163 0.000 1.044 52 T CA 0.502 62.681 62.100 0.131 0.000 1.154 52 T CB -0.647 68.281 68.868 0.099 0.000 0.866 52 T HN 0.523 nan 8.240 nan 0.000 0.416 53 H N 1.465 120.534 119.070 -0.002 0.000 2.991 53 H HA -0.107 4.448 4.556 -0.002 0.000 0.236 53 H C -1.365 173.853 175.328 -0.184 0.000 0.736 53 H CA 0.172 56.124 56.048 -0.160 0.000 1.490 53 H CB -0.319 29.206 29.762 -0.394 0.000 1.298 53 H HN 0.092 nan 8.280 nan 0.000 0.472 54 V N 5.799 125.431 119.914 -0.471 0.000 2.577 54 V HA -0.005 4.114 4.120 -0.001 0.000 0.303 54 V C -0.030 175.770 176.094 -0.489 0.000 1.042 54 V CA -0.564 61.521 62.300 -0.359 0.000 0.872 54 V CB 1.907 33.680 31.823 -0.084 0.000 0.998 54 V HN 0.823 nan 8.190 nan 0.000 0.423 55 D N 3.967 124.148 120.400 -0.366 0.000 3.060 55 D HA 0.241 4.880 4.640 -0.001 0.000 0.245 55 D C 1.446 177.701 176.300 -0.075 0.000 1.274 55 D CA 0.183 53.993 54.000 -0.317 0.000 0.864 55 D CB 0.083 40.843 40.800 -0.065 0.000 1.073 55 D HN 0.528 nan 8.370 nan 0.000 0.473 56 L N 0.193 121.373 121.223 -0.072 0.000 2.349 56 L HA -0.131 4.208 4.340 -0.001 0.000 0.220 56 L C 2.044 179.085 176.870 0.285 0.000 1.130 56 L CA 0.223 55.069 54.840 0.009 0.000 0.791 56 L CB -0.288 41.752 42.059 -0.030 0.000 0.918 56 L HN 0.342 nan 8.230 nan 0.000 0.444 57 I N 0.168 120.986 120.570 0.413 0.000 2.530 57 I HA -0.261 3.908 4.170 -0.001 0.000 0.257 57 I C 2.371 178.712 176.117 0.372 0.000 1.179 57 I CA 1.429 63.038 61.300 0.516 0.000 1.440 57 I CB -0.275 37.832 38.000 0.178 0.000 1.087 57 I HN 0.212 nan 8.210 nan 0.000 0.440 58 E N 0.451 120.769 120.200 0.196 0.000 2.338 58 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 58 E C 1.888 178.553 176.600 0.110 0.000 1.007 58 E CA 0.881 57.361 56.400 0.132 0.000 0.849 58 E CB -0.003 29.758 29.700 0.101 0.000 0.774 58 E HN 0.602 nan 8.360 nan 0.000 0.506 59 K N -0.571 119.893 120.400 0.107 0.000 2.334 59 K HA 0.114 4.434 4.320 -0.001 0.000 0.195 59 K C 1.697 178.402 176.600 0.175 0.000 1.045 59 K CA 0.147 56.451 56.287 0.028 0.000 1.004 59 K CB 0.143 32.568 32.500 -0.125 0.000 0.837 59 K HN 0.117 nan 8.250 nan 0.000 0.510 60 F N 0.606 120.618 119.950 0.102 0.000 2.780 60 F HA 0.084 4.610 4.527 -0.000 0.000 0.299 60 F C 1.477 177.390 175.800 0.187 0.000 1.146 60 F CA -0.350 57.782 58.000 0.221 0.000 1.428 60 F CB -0.508 38.614 39.000 0.204 0.000 1.115 60 F HN -0.157 nan 8.300 nan 0.000 0.583 61 L N 0.496 121.886 121.223 0.279 0.000 2.046 61 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 61 L C 2.454 179.387 176.870 0.104 0.000 1.077 61 L CA 1.096 56.027 54.840 0.151 0.000 0.747 61 L CB -0.674 41.448 42.059 0.105 0.000 0.896 61 L HN -0.028 nan 8.230 nan 0.000 0.432 62 R N -0.813 119.708 120.500 0.034 0.000 2.407 62 R HA -0.166 4.173 4.340 -0.001 0.000 0.241 62 R C -0.578 175.588 176.300 -0.223 0.000 1.180 62 R CA 0.997 57.020 56.100 -0.128 0.000 1.048 62 R CB -0.551 29.582 30.300 -0.279 0.000 0.847 62 R HN 0.260 nan 8.270 nan 0.000 0.488 63 Y N -0.792 119.551 120.300 0.071 0.000 2.377 63 Y HA 0.187 4.737 4.550 -0.001 0.000 0.339 63 Y C 1.224 177.151 175.900 0.045 0.000 1.011 63 Y CA -1.167 56.966 58.100 0.054 0.000 1.093 63 Y CB 1.250 39.749 38.460 0.065 0.000 1.201 63 Y HN -0.136 nan 8.280 nan 0.000 0.455 64 N N 1.766 120.562 118.700 0.159 0.000 2.035 64 N HA -0.234 4.505 4.740 -0.001 0.000 0.161 64 N C -1.146 174.409 175.510 0.075 0.000 0.770 64 N CA 2.248 55.359 53.050 0.103 0.000 0.860 64 N CB -1.199 37.342 38.487 0.090 0.000 0.952 64 N HN 0.742 nan 8.380 nan 0.000 1.060 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.129 63.100 0.049 0.000 0.000 65 P CB 0.000 31.726 31.700 0.044 0.000 0.000