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 2npt_1_B DATA FIRST_RESID 42 DATA SEQUENCE NDVRVKFEHR GEKRILQFPR PVKLEDLRSK AKIAFGQSMD LHYTNNELVI DATA SEQUENCE PLTTQDDLDK AVELLDRSIH MKSLKILLVI NG 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 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.523 175.510 0.021 0.000 1.280 42 N CA 0.000 53.058 53.050 0.013 0.000 0.885 42 N CB 0.000 38.492 38.487 0.009 0.000 1.341 43 D N 0.602 121.018 120.400 0.027 0.000 2.368 43 D HA 0.220 4.860 4.640 0.001 0.000 0.240 43 D C 0.213 176.544 176.300 0.053 0.000 1.169 43 D CA 0.081 54.109 54.000 0.047 0.000 0.906 43 D CB 1.286 42.112 40.800 0.044 0.000 1.187 43 D HN 0.297 nan 8.370 nan 0.000 0.435 44 V N 2.175 122.140 119.914 0.085 0.000 2.407 44 V HA 0.246 4.367 4.120 0.001 0.000 0.278 44 V C 0.593 176.753 176.094 0.109 0.000 1.037 44 V CA -0.569 61.771 62.300 0.067 0.000 0.900 44 V CB 0.992 32.838 31.823 0.038 0.000 0.983 44 V HN 0.313 nan 8.190 nan 0.000 0.459 45 R N 3.357 123.894 120.500 0.062 0.000 2.340 45 R HA 0.578 4.919 4.340 0.001 0.000 0.300 45 R C -0.985 175.329 176.300 0.023 0.000 1.069 45 R CA -0.375 55.766 56.100 0.069 0.000 0.984 45 R CB 1.362 31.682 30.300 0.034 0.000 1.003 45 R HN 0.509 nan 8.270 nan 0.000 0.459 46 V N 3.537 123.468 119.914 0.029 0.000 2.409 46 V HA 0.236 4.356 4.120 0.001 0.000 0.291 46 V C -0.194 175.757 176.094 -0.239 0.000 1.020 46 V CA -0.770 61.412 62.300 -0.196 0.000 0.848 46 V CB 1.588 33.148 31.823 -0.439 0.000 0.990 46 V HN 0.626 nan 8.190 nan 0.000 0.430 47 K N 4.676 124.944 120.400 -0.220 0.000 2.292 47 K HA 0.517 4.837 4.320 0.001 0.000 0.270 47 K C -1.185 175.353 176.600 -0.103 0.000 1.062 47 K CA -0.385 55.847 56.287 -0.092 0.000 0.916 47 K CB 0.429 32.921 32.500 -0.012 0.000 1.166 47 K HN 0.415 nan 8.250 nan 0.000 0.458 48 F N 2.148 122.200 119.950 0.170 0.000 2.379 48 F HA 0.317 4.845 4.527 0.001 0.000 0.332 48 F C 0.470 176.386 175.800 0.194 0.000 1.096 48 F CA -0.393 57.721 58.000 0.191 0.000 1.105 48 F CB 1.347 40.533 39.000 0.311 0.000 1.189 48 F HN 0.490 nan 8.300 nan 0.000 0.515 49 E N 2.143 122.546 120.200 0.339 0.000 2.275 49 E HA 0.221 4.571 4.350 0.001 0.000 0.270 49 E C -1.813 174.844 176.600 0.096 0.000 0.882 49 E CA -0.602 55.925 56.400 0.211 0.000 0.758 49 E CB 1.319 31.093 29.700 0.124 0.000 1.195 49 E HN 0.753 nan 8.360 nan 0.000 0.419 50 H N 4.998 124.009 119.070 -0.099 0.000 3.096 50 H HA 0.261 4.818 4.556 0.000 0.000 0.335 50 H C -0.688 174.598 175.328 -0.069 0.000 0.990 50 H CA -0.360 55.536 56.048 -0.253 0.000 1.393 50 H CB 0.660 29.945 29.762 -0.795 0.000 1.742 50 H HN 0.763 nan 8.280 nan 0.000 0.501 51 R N 3.103 123.328 120.500 -0.459 0.000 3.251 51 R HA -0.237 4.103 4.340 0.001 0.000 0.249 51 R C 0.987 177.221 176.300 -0.110 0.000 0.949 51 R CA 0.978 56.885 56.100 -0.323 0.000 0.645 51 R CB -1.696 28.330 30.300 -0.456 0.000 1.065 51 R HN 1.117 nan 8.270 nan 0.000 0.452 52 G N -0.378 108.393 108.800 -0.048 0.000 2.267 52 G HA2 -0.400 3.561 3.960 0.001 0.000 0.257 52 G HA3 -0.400 3.561 3.960 0.001 0.000 0.257 52 G C -0.010 174.929 174.900 0.065 0.000 0.998 52 G CA 0.542 45.646 45.100 0.007 0.000 0.620 52 G HN 0.560 nan 8.290 nan 0.000 0.529 53 E N 1.052 121.325 120.200 0.122 0.000 2.200 53 E HA 0.563 4.913 4.350 0.001 0.000 0.283 53 E C 0.076 176.844 176.600 0.281 0.000 1.015 53 E CA -0.537 55.989 56.400 0.210 0.000 0.819 53 E CB 0.390 30.282 29.700 0.319 0.000 1.081 53 E HN 0.361 nan 8.360 nan 0.000 0.397 54 K N 3.805 124.336 120.400 0.218 0.000 2.259 54 K HA 0.549 4.869 4.320 0.001 0.000 0.249 54 K C -0.669 176.064 176.600 0.222 0.000 0.942 54 K CA -1.061 55.368 56.287 0.236 0.000 0.816 54 K CB 1.653 34.242 32.500 0.149 0.000 1.155 54 K HN 0.363 nan 8.250 nan 0.000 0.428 55 R N 2.076 122.744 120.500 0.280 0.000 2.651 55 R HA 0.510 4.850 4.340 0.001 0.000 0.278 55 R C -0.837 175.610 176.300 0.244 0.000 1.010 55 R CA -0.650 55.590 56.100 0.234 0.000 0.896 55 R CB 1.326 31.772 30.300 0.244 0.000 1.211 55 R HN 0.610 nan 8.270 nan 0.000 0.456 56 I N 3.657 124.324 120.570 0.162 0.000 2.436 56 I HA 0.459 4.629 4.170 0.001 0.000 0.289 56 I C -0.430 175.767 176.117 0.133 0.000 1.010 56 I CA -0.710 60.665 61.300 0.126 0.000 1.098 56 I CB 1.683 39.726 38.000 0.071 0.000 1.266 56 I HN 0.242 nan 8.210 nan 0.000 0.434 57 L N 5.672 127.000 121.223 0.175 0.000 2.354 57 L HA 0.486 4.827 4.340 0.001 0.000 0.264 57 L C -0.619 176.320 176.870 0.114 0.000 1.008 57 L CA -0.666 54.247 54.840 0.121 0.000 0.819 57 L CB 2.385 44.547 42.059 0.171 0.000 1.339 57 L HN 0.521 nan 8.230 nan 0.000 0.420 58 Q N 1.532 121.310 119.800 -0.037 0.000 2.241 58 Q HA 0.536 4.876 4.340 0.001 0.000 0.254 58 Q C -1.627 174.280 176.000 -0.156 0.000 0.917 58 Q CA -0.249 55.556 55.803 0.004 0.000 0.919 58 Q CB 1.954 30.683 28.738 -0.016 0.000 1.237 58 Q HN 0.306 nan 8.270 nan 0.000 0.434 59 F N 3.585 123.542 119.950 0.010 0.000 2.518 59 F HA 0.392 4.920 4.527 0.000 0.000 0.323 59 F C -2.074 173.730 175.800 0.007 0.000 1.129 59 F CA -2.307 55.703 58.000 0.017 0.000 0.920 59 F CB 1.830 40.840 39.000 0.017 0.000 1.160 59 F HN 0.373 nan 8.300 nan 0.000 0.440 60 P HA 0.235 nan 4.420 nan 0.000 0.279 60 P C -0.851 176.507 177.300 0.098 0.000 1.239 60 P CA -0.494 62.658 63.100 0.087 0.000 0.789 60 P CB 1.042 32.769 31.700 0.046 0.000 0.933 61 R N 2.806 123.343 120.500 0.063 0.000 2.490 61 R HA 0.382 4.722 4.340 0.001 0.000 0.280 61 R C -1.644 174.677 176.300 0.035 0.000 1.077 61 R CA -1.278 54.849 56.100 0.044 0.000 1.065 61 R CB -0.683 29.632 30.300 0.026 0.000 1.003 61 R HN 0.444 nan 8.270 nan 0.000 0.470 62 P HA 0.081 nan 4.420 nan 0.000 0.276 62 P C -0.837 176.484 177.300 0.035 0.000 1.230 62 P CA -0.465 62.647 63.100 0.020 0.000 0.776 62 P CB 0.733 32.439 31.700 0.009 0.000 0.888 63 V N 4.036 123.962 119.914 0.019 0.000 2.446 63 V HA 0.062 4.182 4.120 0.001 0.000 0.276 63 V C 0.780 176.866 176.094 -0.013 0.000 1.030 63 V CA 0.144 62.451 62.300 0.012 0.000 1.033 63 V CB -0.417 31.369 31.823 -0.062 0.000 0.993 63 V HN 0.471 nan 8.190 nan 0.000 0.477 64 K N 3.421 123.834 120.400 0.021 0.000 2.159 64 K HA 0.343 4.663 4.320 0.001 0.000 0.266 64 K C 0.675 177.270 176.600 -0.009 0.000 0.975 64 K CA -0.833 55.460 56.287 0.009 0.000 0.865 64 K CB 1.831 34.354 32.500 0.038 0.000 1.087 64 K HN 0.429 nan 8.250 nan 0.000 0.446 65 L N 3.694 124.903 121.223 -0.024 0.000 2.042 65 L HA -0.232 4.108 4.340 0.001 0.000 0.210 65 L C 2.225 179.099 176.870 0.006 0.000 1.076 65 L CA 1.905 56.729 54.840 -0.027 0.000 0.749 65 L CB -0.380 41.661 42.059 -0.031 0.000 0.893 65 L HN 0.778 nan 8.230 nan 0.000 0.432 66 E N -1.336 118.877 120.200 0.021 0.000 2.153 66 E HA -0.251 4.100 4.350 0.001 0.000 0.194 66 E C 1.406 178.053 176.600 0.079 0.000 0.988 66 E CA 1.564 57.987 56.400 0.038 0.000 0.811 66 E CB -0.657 29.062 29.700 0.032 0.000 0.746 66 E HN 0.539 nan 8.360 nan 0.000 0.466 67 D N 1.469 121.938 120.400 0.115 0.000 2.123 67 D HA -0.033 4.608 4.640 0.001 0.000 0.200 67 D C 2.376 178.883 176.300 0.344 0.000 0.976 67 D CA 0.704 54.845 54.000 0.236 0.000 0.831 67 D CB -0.323 40.669 40.800 0.319 0.000 0.974 67 D HN 0.207 nan 8.370 nan 0.000 0.469 68 L N 0.538 121.857 121.223 0.160 0.000 2.012 68 L HA -0.165 4.175 4.340 0.001 0.000 0.210 68 L C 2.662 179.641 176.870 0.183 0.000 1.073 68 L CA 1.240 56.165 54.840 0.141 0.000 0.748 68 L CB -0.349 41.697 42.059 -0.022 0.000 0.891 68 L HN -0.028 nan 8.230 nan 0.000 0.431 69 R N 0.008 120.564 120.500 0.093 0.000 2.073 69 R HA -0.155 4.185 4.340 0.001 0.000 0.234 69 R C 2.663 178.987 176.300 0.039 0.000 1.134 69 R CA 1.868 57.993 56.100 0.041 0.000 0.952 69 R CB -0.466 29.846 30.300 0.020 0.000 0.850 69 R HN 0.518 nan 8.270 nan 0.000 0.433 70 S N 0.937 116.682 115.700 0.075 0.000 2.356 70 S HA -0.091 4.380 4.470 0.001 0.000 0.223 70 S C 1.827 176.464 174.600 0.063 0.000 1.032 70 S CA 0.772 59.008 58.200 0.061 0.000 1.005 70 S CB -0.091 63.151 63.200 0.069 0.000 0.867 70 S HN 0.135 nan 8.310 nan 0.000 0.449 71 K N 1.874 122.359 120.400 0.142 0.000 2.148 71 K HA 0.188 4.508 4.320 0.001 0.000 0.204 71 K C 2.522 179.118 176.600 -0.008 0.000 1.050 71 K CA 1.109 57.478 56.287 0.137 0.000 0.942 71 K CB -0.888 31.822 32.500 0.352 0.000 0.724 71 K HN 0.506 nan 8.250 nan 0.000 0.446 72 A N 1.956 124.682 122.820 -0.156 0.000 1.908 72 A HA -0.215 4.105 4.320 0.001 0.000 0.218 72 A C 2.213 179.737 177.584 -0.100 0.000 1.181 72 A CA 1.844 53.649 52.037 -0.386 0.000 0.627 72 A CB -0.377 18.339 19.000 -0.474 0.000 0.818 72 A HN 0.287 nan 8.150 nan 0.000 0.445 73 K N -0.369 119.997 120.400 -0.057 0.000 2.026 73 K HA -0.098 4.222 4.320 0.001 0.000 0.208 73 K C 1.835 178.431 176.600 -0.008 0.000 1.048 73 K CA 1.681 57.955 56.287 -0.022 0.000 0.929 73 K CB -0.313 32.177 32.500 -0.017 0.000 0.713 73 K HN 0.496 nan 8.250 nan 0.000 0.439 74 I N 0.957 121.517 120.570 -0.017 0.000 2.252 74 I HA -0.238 3.932 4.170 0.001 0.000 0.245 74 I C 2.493 178.574 176.117 -0.061 0.000 1.102 74 I CA 1.138 62.421 61.300 -0.028 0.000 1.385 74 I CB -0.336 37.650 38.000 -0.024 0.000 1.064 74 I HN 0.248 nan 8.210 nan 0.000 0.414 75 A N 0.542 123.310 122.820 -0.086 0.000 1.908 75 A HA -0.174 4.147 4.320 0.001 0.000 0.218 75 A C 1.832 179.171 177.584 -0.407 0.000 1.181 75 A CA 1.737 53.636 52.037 -0.230 0.000 0.627 75 A CB -0.786 18.076 19.000 -0.231 0.000 0.818 75 A HN 0.439 nan 8.150 nan 0.000 0.445 76 F N -1.269 118.618 119.950 -0.104 0.000 2.653 76 F HA 0.393 4.921 4.527 0.000 0.000 0.304 76 F C 1.676 177.432 175.800 -0.074 0.000 1.092 76 F CA 0.468 58.415 58.000 -0.088 0.000 1.279 76 F CB 0.398 39.305 39.000 -0.155 0.000 1.044 76 F HN 0.354 nan 8.300 nan 0.000 0.564 77 G N 1.326 110.153 108.800 0.046 0.000 2.153 77 G HA2 -0.239 3.722 3.960 0.001 0.000 0.252 77 G HA3 -0.239 3.722 3.960 0.001 0.000 0.252 77 G C -0.092 174.820 174.900 0.020 0.000 0.994 77 G CA 0.455 45.567 45.100 0.020 0.000 0.698 77 G HN 0.521 nan 8.290 nan 0.000 0.521 78 Q N -1.965 117.844 119.800 0.016 0.000 2.721 78 Q HA 0.591 4.931 4.340 0.001 0.000 0.282 78 Q C -0.398 175.583 176.000 -0.030 0.000 0.932 78 Q CA -0.309 55.490 55.803 -0.007 0.000 0.816 78 Q CB 0.250 28.983 28.738 -0.008 0.000 1.506 78 Q HN 0.845 nan 8.270 nan 0.000 0.399 79 S N 1.645 117.326 115.700 -0.032 0.000 2.563 79 S HA 0.269 4.740 4.470 0.001 0.000 0.294 79 S C -0.292 174.265 174.600 -0.071 0.000 1.279 79 S CA 0.211 58.387 58.200 -0.041 0.000 1.069 79 S CB -0.006 63.179 63.200 -0.026 0.000 0.828 79 S HN 0.453 nan 8.310 nan 0.000 0.497 80 M N 3.875 123.424 119.600 -0.086 0.000 2.464 80 M HA 0.405 4.885 4.480 0.001 0.000 0.308 80 M C -0.939 175.322 176.300 -0.066 0.000 1.127 80 M CA -0.812 54.417 55.300 -0.120 0.000 0.913 80 M CB 1.932 34.405 32.600 -0.211 0.000 1.689 80 M HN 0.538 nan 8.290 nan 0.000 0.445 81 D N 2.176 122.558 120.400 -0.031 0.000 2.255 81 D HA 0.483 5.124 4.640 0.001 0.000 0.249 81 D C -0.631 175.671 176.300 0.003 0.000 1.078 81 D CA -0.274 53.715 54.000 -0.018 0.000 0.896 81 D CB 1.227 42.049 40.800 0.037 0.000 1.194 81 D HN 0.174 nan 8.370 nan 0.000 0.429 82 L N 3.075 124.248 121.223 -0.082 0.000 2.295 82 L HA 0.278 4.619 4.340 0.001 0.000 0.285 82 L C 0.139 176.871 176.870 -0.230 0.000 1.035 82 L CA -0.379 54.446 54.840 -0.025 0.000 0.806 82 L CB 0.785 42.852 42.059 0.014 0.000 1.214 82 L HN 0.276 nan 8.230 nan 0.000 0.426 83 H N 2.734 121.853 119.070 0.081 0.000 2.609 83 H HA 0.208 4.764 4.556 0.000 0.000 0.344 83 H C -1.248 174.150 175.328 0.116 0.000 1.040 83 H CA -0.602 55.495 56.048 0.082 0.000 1.216 83 H CB 2.073 31.861 29.762 0.044 0.000 1.529 83 H HN 0.495 nan 8.280 nan 0.000 0.519 84 Y N 3.306 123.654 120.300 0.080 0.000 2.319 84 Y HA 0.210 4.761 4.550 0.000 0.000 0.328 84 Y C -0.029 175.903 175.900 0.053 0.000 1.133 84 Y CA -0.603 57.520 58.100 0.039 0.000 1.265 84 Y CB 0.942 39.404 38.460 0.004 0.000 1.218 84 Y HN 0.608 nan 8.280 nan 0.000 0.508 85 T N 3.208 117.371 114.554 -0.652 0.000 2.841 85 T HA 0.492 4.843 4.350 0.001 0.000 0.283 85 T C -1.241 172.955 174.700 -0.840 0.000 1.000 85 T CA -0.956 60.794 62.100 -0.582 0.000 0.977 85 T CB 1.375 70.106 68.868 -0.228 0.000 0.979 85 T HN 0.707 nan 8.240 nan 0.000 0.446 86 N N 2.495 120.865 118.700 -0.549 0.000 2.549 86 N HA 0.330 5.070 4.740 0.001 0.000 0.290 86 N C 0.238 175.679 175.510 -0.115 0.000 1.122 86 N CA -0.072 52.800 53.050 -0.296 0.000 0.885 86 N CB 1.308 39.673 38.487 -0.203 0.000 1.455 86 N HN 0.904 nan 8.380 nan 0.000 0.521 87 N N 2.419 121.084 118.700 -0.059 0.000 1.613 87 N HA -0.337 4.403 4.740 0.001 0.000 0.146 87 N C 0.124 175.605 175.510 -0.049 0.000 0.527 87 N CA 2.662 55.693 53.050 -0.032 0.000 1.174 87 N CB -0.821 37.661 38.487 -0.010 0.000 1.340 87 N HN 0.777 nan 8.380 nan 0.000 0.437 88 E N -0.022 120.154 120.200 -0.039 0.000 2.474 88 E HA 0.164 4.515 4.350 0.001 0.000 0.194 88 E C 0.194 176.769 176.600 -0.041 0.000 1.041 88 E CA -0.165 56.213 56.400 -0.036 0.000 0.874 88 E CB 0.352 30.038 29.700 -0.024 0.000 0.914 88 E HN 0.455 nan 8.360 nan 0.000 0.498 89 L N 1.575 122.765 121.223 -0.054 0.000 2.312 89 L HA 0.306 4.646 4.340 0.001 0.000 0.281 89 L C -0.914 175.906 176.870 -0.083 0.000 1.070 89 L CA -0.567 54.245 54.840 -0.047 0.000 0.805 89 L CB 0.994 43.039 42.059 -0.024 0.000 1.174 89 L HN -0.270 nan 8.230 nan 0.000 0.434 90 V N 6.664 126.557 119.914 -0.035 0.000 2.638 90 V HA 0.526 4.646 4.120 0.001 0.000 0.306 90 V C -0.479 175.655 176.094 0.067 0.000 1.052 90 V CA -0.493 61.799 62.300 -0.013 0.000 0.885 90 V CB 1.791 33.604 31.823 -0.016 0.000 0.999 90 V HN 0.717 nan 8.190 nan 0.000 0.424 91 I N 5.466 126.114 120.570 0.130 0.000 2.686 91 I HA 0.590 4.760 4.170 0.001 0.000 0.295 91 I C -2.709 173.511 176.117 0.173 0.000 1.114 91 I CA -2.546 58.848 61.300 0.157 0.000 1.038 91 I CB 3.628 41.718 38.000 0.150 0.000 1.238 91 I HN 0.459 nan 8.210 nan 0.000 0.420 92 P HA 0.086 nan 4.420 nan 0.000 0.267 92 P C -0.913 176.341 177.300 -0.075 0.000 1.205 92 P CA -0.210 62.815 63.100 -0.125 0.000 0.765 92 P CB 0.433 32.071 31.700 -0.102 0.000 0.828 93 L N 4.666 125.819 121.223 -0.118 0.000 2.288 93 L HA 0.252 4.592 4.340 0.001 0.000 0.283 93 L C 1.025 177.850 176.870 -0.075 0.000 1.072 93 L CA 0.682 55.490 54.840 -0.053 0.000 0.862 93 L CB -0.351 41.699 42.059 -0.016 0.000 1.245 93 L HN 0.433 nan 8.230 nan 0.000 0.432 94 T N -1.692 112.826 114.554 -0.059 0.000 2.971 94 T HA 0.218 4.568 4.350 0.001 0.000 0.252 94 T C 0.645 175.320 174.700 -0.042 0.000 1.022 94 T CA 0.519 62.588 62.100 -0.052 0.000 0.980 94 T CB -0.028 68.814 68.868 -0.042 0.000 1.044 94 T HN 0.530 nan 8.240 nan 0.000 0.501 95 T N -1.045 113.483 114.554 -0.044 0.000 2.906 95 T HA 0.503 4.853 4.350 0.001 0.000 0.295 95 T C 0.638 175.307 174.700 -0.052 0.000 1.061 95 T CA -0.662 61.414 62.100 -0.041 0.000 1.000 95 T CB 2.430 71.276 68.868 -0.035 0.000 1.103 95 T HN -0.103 nan 8.240 nan 0.000 0.486 96 Q N 1.092 120.865 119.800 -0.045 0.000 2.170 96 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 96 Q C 1.975 177.939 176.000 -0.060 0.000 0.976 96 Q CA 2.511 58.284 55.803 -0.050 0.000 0.858 96 Q CB -0.905 27.812 28.738 -0.035 0.000 0.907 96 Q HN 0.839 nan 8.270 nan 0.000 0.433 97 D N -0.719 119.650 120.400 -0.052 0.000 2.116 97 D HA -0.187 4.453 4.640 0.001 0.000 0.193 97 D C 1.290 177.544 176.300 -0.077 0.000 0.998 97 D CA 1.536 55.504 54.000 -0.054 0.000 0.836 97 D CB -0.302 40.474 40.800 -0.040 0.000 0.951 97 D HN 0.542 nan 8.370 nan 0.000 0.449 98 D N -0.660 119.688 120.400 -0.086 0.000 2.117 98 D HA -0.059 4.581 4.640 0.001 0.000 0.198 98 D C 2.035 178.214 176.300 -0.202 0.000 0.982 98 D CA 0.507 54.433 54.000 -0.124 0.000 0.828 98 D CB -0.668 40.074 40.800 -0.096 0.000 0.967 98 D HN 0.323 nan 8.370 nan 0.000 0.464 99 L N 1.378 122.497 121.223 -0.173 0.000 2.042 99 L HA -0.167 4.174 4.340 0.001 0.000 0.210 99 L C 1.317 178.075 176.870 -0.187 0.000 1.076 99 L CA 1.894 56.612 54.840 -0.203 0.000 0.749 99 L CB -0.681 41.291 42.059 -0.144 0.000 0.893 99 L HN -0.145 nan 8.230 nan 0.000 0.432 100 D N -0.226 120.096 120.400 -0.130 0.000 2.123 100 D HA -0.192 4.448 4.640 0.001 0.000 0.196 100 D C 2.157 178.389 176.300 -0.114 0.000 0.992 100 D CA 1.360 55.298 54.000 -0.103 0.000 0.833 100 D CB -0.077 40.681 40.800 -0.070 0.000 0.954 100 D HN 0.424 nan 8.370 nan 0.000 0.455 101 K N 0.606 120.929 120.400 -0.129 0.000 2.057 101 K HA -0.033 4.287 4.320 0.001 0.000 0.207 101 K C 2.160 178.658 176.600 -0.169 0.000 1.049 101 K CA 1.095 57.309 56.287 -0.122 0.000 0.931 101 K CB -0.077 32.357 32.500 -0.109 0.000 0.714 101 K HN 0.031 nan 8.250 nan 0.000 0.440 102 A N 1.089 123.720 122.820 -0.315 0.000 1.902 102 A HA -0.131 4.189 4.320 0.001 0.000 0.217 102 A C 2.385 179.847 177.584 -0.204 0.000 1.181 102 A CA 1.488 53.254 52.037 -0.452 0.000 0.623 102 A CB -0.682 17.749 19.000 -0.950 0.000 0.818 102 A HN 0.072 nan 8.150 nan 0.000 0.443 103 V N 0.097 119.909 119.914 -0.169 0.000 2.358 103 V HA -0.267 3.853 4.120 0.001 0.000 0.246 103 V C 2.517 178.572 176.094 -0.066 0.000 1.047 103 V CA 2.262 64.502 62.300 -0.099 0.000 1.035 103 V CB -0.763 31.006 31.823 -0.089 0.000 0.658 103 V HN 0.804 nan 8.190 nan 0.000 0.452 104 E N 0.086 120.246 120.200 -0.067 0.000 2.085 104 E HA -0.288 4.063 4.350 0.001 0.000 0.194 104 E C 2.171 178.754 176.600 -0.028 0.000 0.994 104 E CA 1.708 58.082 56.400 -0.042 0.000 0.801 104 E CB -0.165 29.511 29.700 -0.041 0.000 0.743 104 E HN 0.458 nan 8.360 nan 0.000 0.453 105 L N 0.772 121.980 121.223 -0.025 0.000 2.046 105 L HA -0.113 4.227 4.340 0.001 0.000 0.208 105 L C 2.300 179.165 176.870 -0.008 0.000 1.077 105 L CA 1.370 56.214 54.840 0.006 0.000 0.747 105 L CB -0.605 41.483 42.059 0.048 0.000 0.896 105 L HN 0.317 nan 8.230 nan 0.000 0.432 106 L N -0.451 120.761 121.223 -0.018 0.000 2.046 106 L HA -0.200 4.140 4.340 0.001 0.000 0.208 106 L C 1.972 178.815 176.870 -0.046 0.000 1.077 106 L CA 1.917 56.733 54.840 -0.040 0.000 0.747 106 L CB -0.956 41.085 42.059 -0.030 0.000 0.896 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 D N -0.400 119.981 120.400 -0.033 0.000 2.178 107 D HA -0.135 4.505 4.640 0.001 0.000 0.202 107 D C 2.211 178.499 176.300 -0.021 0.000 0.974 107 D CA 0.980 54.965 54.000 -0.026 0.000 0.841 107 D CB -0.108 40.679 40.800 -0.021 0.000 0.953 107 D HN 0.434 nan 8.370 nan 0.000 0.478 108 R N 0.370 120.860 120.500 -0.017 0.000 2.235 108 R HA 0.082 4.423 4.340 0.001 0.000 0.213 108 R C 0.693 176.988 176.300 -0.009 0.000 1.059 108 R CA 0.271 56.368 56.100 -0.005 0.000 0.997 108 R CB 0.116 30.421 30.300 0.008 0.000 0.884 108 R HN -0.048 nan 8.270 nan 0.000 0.462 109 S N -0.030 115.644 115.700 -0.044 0.000 2.616 109 S HA 0.296 4.766 4.470 0.001 0.000 0.277 109 S C 1.100 175.658 174.600 -0.069 0.000 1.234 109 S CA -0.576 57.571 58.200 -0.088 0.000 1.028 109 S CB 1.586 64.626 63.200 -0.267 0.000 0.988 109 S HN 0.059 nan 8.310 nan 0.000 0.522 110 I N 1.204 121.760 120.570 -0.024 0.000 3.790 110 I HA -0.004 4.166 4.170 0.001 0.000 0.305 110 I C 1.887 178.014 176.117 0.017 0.000 1.253 110 I CA 0.257 61.563 61.300 0.011 0.000 1.355 110 I CB -0.019 38.016 38.000 0.059 0.000 1.137 110 I HN 0.774 nan 8.210 nan 0.000 0.435 111 H N 1.203 120.277 119.070 0.007 0.000 2.548 111 H HA 0.217 4.773 4.556 0.000 0.000 0.265 111 H C 0.389 175.720 175.328 0.006 0.000 0.969 111 H CA -0.037 56.015 56.048 0.006 0.000 1.155 111 H CB 0.143 29.907 29.762 0.004 0.000 1.394 111 H HN 0.253 nan 8.280 nan 0.000 0.570 112 M N -0.336 119.080 119.600 -0.307 0.000 2.501 112 M HA 0.474 4.954 4.480 0.001 0.000 0.293 112 M C -0.921 175.305 176.300 -0.123 0.000 1.192 112 M CA -0.898 54.296 55.300 -0.177 0.000 0.886 112 M CB 3.117 35.590 32.600 -0.211 0.000 1.710 112 M HN -0.222 nan 8.290 nan 0.000 0.457 113 K N 0.504 120.867 120.400 -0.062 0.000 2.533 113 K HA 0.268 4.589 4.320 0.001 0.000 0.202 113 K C -0.522 176.063 176.600 -0.026 0.000 1.096 113 K CA -0.046 56.218 56.287 -0.039 0.000 1.056 113 K CB 1.271 33.759 32.500 -0.020 0.000 0.890 113 K HN 0.885 nan 8.250 nan 0.000 0.552 114 S N 0.080 115.763 115.700 -0.029 0.000 2.564 114 S HA 0.472 4.942 4.470 0.001 0.000 0.274 114 S C -1.238 173.346 174.600 -0.026 0.000 1.124 114 S CA -1.039 57.146 58.200 -0.025 0.000 0.869 114 S CB 1.722 64.910 63.200 -0.020 0.000 1.105 114 S HN 0.086 nan 8.310 nan 0.000 0.472 115 L N 2.307 123.507 121.223 -0.040 0.000 2.281 115 L HA 0.528 4.868 4.340 0.001 0.000 0.285 115 L C -0.609 176.238 176.870 -0.038 0.000 1.074 115 L CA 0.044 54.876 54.840 -0.014 0.000 0.817 115 L CB 0.269 42.284 42.059 -0.073 0.000 1.168 115 L HN 0.592 nan 8.230 nan 0.000 0.434 116 K N 7.176 127.589 120.400 0.022 0.000 2.262 116 K HA 0.454 4.774 4.320 0.001 0.000 0.282 116 K C -0.850 175.757 176.600 0.011 0.000 1.066 116 K CA -0.298 55.975 56.287 -0.024 0.000 0.901 116 K CB 1.228 33.695 32.500 -0.056 0.000 1.089 116 K HN 0.461 nan 8.250 nan 0.000 0.476 117 I N 4.328 124.902 120.570 0.007 0.000 2.410 117 I HA 0.239 4.409 4.170 0.001 0.000 0.286 117 I C -0.338 175.893 176.117 0.190 0.000 1.009 117 I CA -1.130 60.238 61.300 0.114 0.000 1.111 117 I CB 1.359 39.432 38.000 0.122 0.000 1.262 117 I HN 0.356 nan 8.210 nan 0.000 0.443 118 L N 7.647 128.971 121.223 0.168 0.000 2.312 118 L HA 0.538 4.878 4.340 0.001 0.000 0.281 118 L C -0.779 176.209 176.870 0.197 0.000 1.070 118 L CA -0.008 54.920 54.840 0.146 0.000 0.805 118 L CB 0.996 43.099 42.059 0.074 0.000 1.174 118 L HN 0.402 nan 8.230 nan 0.000 0.434 119 L N 5.390 126.688 121.223 0.126 0.000 2.346 119 L HA 0.716 5.056 4.340 0.001 0.000 0.274 119 L C -1.061 175.870 176.870 0.102 0.000 1.007 119 L CA -0.943 53.933 54.840 0.060 0.000 0.818 119 L CB 2.056 43.989 42.059 -0.210 0.000 1.284 119 L HN 0.293 nan 8.230 nan 0.000 0.424 120 V N 3.218 123.180 119.914 0.080 0.000 2.638 120 V HA 0.391 4.511 4.120 0.001 0.000 0.306 120 V C 0.145 176.231 176.094 -0.014 0.000 1.052 120 V CA -0.660 61.691 62.300 0.085 0.000 0.885 120 V CB 2.250 34.131 31.823 0.097 0.000 0.999 120 V HN 0.519 nan 8.190 nan 0.000 0.424 121 I N 4.666 125.221 120.570 -0.025 0.000 2.815 121 I HA 0.007 4.177 4.170 0.001 0.000 0.291 121 I C 1.143 177.253 176.117 -0.011 0.000 1.209 121 I CA 0.545 61.809 61.300 -0.061 0.000 1.431 121 I CB 0.476 38.470 38.000 -0.009 0.000 1.351 121 I HN 0.918 nan 8.210 nan 0.000 0.585 122 N N 4.414 123.102 118.700 -0.021 0.000 2.241 122 N HA 0.140 4.880 4.740 0.001 0.000 0.238 122 N C 0.017 175.525 175.510 -0.003 0.000 1.244 122 N CA -0.251 52.798 53.050 -0.002 0.000 0.880 122 N CB 0.621 39.105 38.487 -0.004 0.000 1.179 122 N HN 0.627 nan 8.380 nan 0.000 0.513 123 G N 0.000 108.797 108.800 -0.005 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 123 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925