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 2e9w_1_C DATA FIRST_RESID 2 DATA SEQUENCE GIcRNRVTNN VKDVTKLVAN LPKDYMITLK YVPGMDVLPS HcWISEMVVQ DATA SEQUENCE LSDSLTDLLD KFSNISEGLS NYSIIDKLVN IVDDLVEcVK ENSSXXXXKS DATA SEQUENCE FKSPEPRLFT PEEFFRIFNR SIDAFKDFVV XXXTSDcVV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.955 174.900 0.091 0.000 0.946 2 G CA 0.000 45.140 45.100 0.066 0.000 0.502 3 I N 1.152 121.796 120.570 0.122 0.000 2.428 3 I HA 0.582 4.752 4.170 -0.000 0.000 0.296 3 I C 1.385 177.660 176.117 0.263 0.000 0.985 3 I CA -0.059 61.332 61.300 0.152 0.000 1.260 3 I CB 1.164 39.235 38.000 0.119 0.000 1.389 3 I HN 0.454 nan 8.210 nan 0.000 0.484 4 c N 2.699 121.422 118.600 0.206 0.000 4.784 4 c HA -0.244 4.326 4.570 -0.000 0.000 0.261 4 c C 2.306 176.499 174.090 0.171 0.000 1.492 4 c CA 1.120 57.577 56.329 0.213 0.000 1.622 4 c CB -3.174 39.553 42.510 0.362 0.000 1.855 4 c HN 0.998 nan 8.230 nan 0.000 0.662 5 R N 0.791 121.397 120.500 0.177 0.000 2.159 5 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 5 R C 1.531 177.861 176.300 0.051 0.000 1.131 5 R CA 2.130 58.304 56.100 0.123 0.000 0.982 5 R CB -1.024 29.345 30.300 0.115 0.000 0.868 5 R HN 0.827 nan 8.270 nan 0.000 0.453 6 N N -0.335 118.394 118.700 0.049 0.000 2.494 6 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 6 N C 1.693 177.205 175.510 0.004 0.000 1.076 6 N CA 0.813 53.877 53.050 0.024 0.000 0.908 6 N CB 0.115 38.619 38.487 0.028 0.000 0.967 6 N HN 0.443 nan 8.380 nan 0.000 0.449 7 R N 0.569 121.065 120.500 -0.007 0.000 2.236 7 R HA 0.065 4.405 4.340 -0.000 0.000 0.208 7 R C 0.464 176.723 176.300 -0.068 0.000 1.036 7 R CA 0.186 56.265 56.100 -0.034 0.000 1.001 7 R CB 0.009 30.284 30.300 -0.042 0.000 0.896 7 R HN -0.085 nan 8.270 nan 0.000 0.464 8 V N 1.923 121.785 119.914 -0.087 0.000 2.313 8 V HA 0.165 4.285 4.120 -0.000 0.000 0.252 8 V C -0.058 176.010 176.094 -0.043 0.000 1.112 8 V CA -0.181 62.060 62.300 -0.097 0.000 0.984 8 V CB 0.262 31.999 31.823 -0.144 0.000 1.157 8 V HN 0.291 nan 8.190 nan 0.000 0.493 9 T N 4.485 119.022 114.554 -0.027 0.000 2.795 9 T HA 0.036 4.386 4.350 -0.000 0.000 0.314 9 T C 1.186 175.885 174.700 -0.002 0.000 1.069 9 T CA 0.351 62.444 62.100 -0.011 0.000 1.071 9 T CB 0.273 69.136 68.868 -0.008 0.000 0.988 9 T HN 1.013 nan 8.240 nan 0.000 0.543 10 N N 2.586 121.287 118.700 0.001 0.000 2.375 10 N HA 0.028 4.767 4.740 -0.000 0.000 0.220 10 N C 0.627 176.142 175.510 0.008 0.000 1.170 10 N CA -0.046 53.008 53.050 0.007 0.000 0.833 10 N CB -0.583 37.907 38.487 0.006 0.000 1.069 10 N HN 0.512 nan 8.380 nan 0.000 0.479 11 N N 0.139 118.843 118.700 0.008 0.000 2.521 11 N HA -0.030 4.709 4.740 -0.000 0.000 0.188 11 N C 0.944 176.463 175.510 0.014 0.000 1.146 11 N CA 0.418 53.467 53.050 -0.002 0.000 0.893 11 N CB 0.413 38.892 38.487 -0.012 0.000 0.975 11 N HN 0.214 nan 8.380 nan 0.000 0.451 12 V N 0.317 120.259 119.914 0.047 0.000 2.720 12 V HA -0.174 3.945 4.120 -0.000 0.000 0.256 12 V C 1.985 178.114 176.094 0.060 0.000 1.082 12 V CA 1.222 63.583 62.300 0.102 0.000 1.101 12 V CB -0.598 31.294 31.823 0.116 0.000 0.693 12 V HN 0.171 nan 8.190 nan 0.000 0.479 13 K N 0.429 120.844 120.400 0.024 0.000 2.209 13 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 13 K C 1.133 177.721 176.600 -0.021 0.000 1.048 13 K CA 1.367 57.658 56.287 0.007 0.000 0.940 13 K CB -0.201 32.300 32.500 0.001 0.000 0.729 13 K HN 0.444 nan 8.250 nan 0.000 0.451 14 D N 0.513 120.888 120.400 -0.042 0.000 2.325 14 D HA -0.006 4.633 4.640 -0.000 0.000 0.234 14 D C 1.257 177.473 176.300 -0.140 0.000 1.122 14 D CA 0.207 54.159 54.000 -0.081 0.000 0.850 14 D CB 0.380 41.129 40.800 -0.084 0.000 0.921 14 D HN -0.087 nan 8.370 nan 0.000 0.513 15 V N 0.871 120.706 119.914 -0.131 0.000 2.379 15 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 15 V C 2.820 178.759 176.094 -0.258 0.000 1.044 15 V CA 2.077 64.224 62.300 -0.255 0.000 1.036 15 V CB -0.835 30.901 31.823 -0.145 0.000 0.664 15 V HN 0.375 nan 8.190 nan 0.000 0.453 16 T N -0.690 113.786 114.554 -0.130 0.000 2.699 16 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 16 T C 1.785 176.417 174.700 -0.113 0.000 1.036 16 T CA 1.848 63.891 62.100 -0.096 0.000 1.147 16 T CB -0.413 68.428 68.868 -0.045 0.000 0.862 16 T HN 0.501 nan 8.240 nan 0.000 0.446 17 K N 1.106 121.437 120.400 -0.115 0.000 2.002 17 K HA 0.114 4.433 4.320 -0.000 0.000 0.209 17 K C 2.422 178.935 176.600 -0.145 0.000 1.048 17 K CA 1.423 57.647 56.287 -0.104 0.000 0.930 17 K CB -0.622 31.823 32.500 -0.091 0.000 0.714 17 K HN 0.317 nan 8.250 nan 0.000 0.438 18 L N 1.151 122.240 121.223 -0.222 0.000 2.129 18 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 18 L C 2.239 178.939 176.870 -0.283 0.000 1.087 18 L CA 1.113 55.777 54.840 -0.295 0.000 0.757 18 L CB -0.179 41.610 42.059 -0.451 0.000 0.896 18 L HN 0.021 nan 8.230 nan 0.000 0.434 19 V N -0.148 119.593 119.914 -0.289 0.000 2.453 19 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 19 V C 2.670 178.730 176.094 -0.057 0.000 1.048 19 V CA 1.613 63.811 62.300 -0.170 0.000 1.049 19 V CB -0.107 31.644 31.823 -0.120 0.000 0.672 19 V HN 0.611 nan 8.190 nan 0.000 0.457 20 A N -0.653 122.130 122.820 -0.062 0.000 2.015 20 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 20 A C 1.841 179.413 177.584 -0.020 0.000 1.163 20 A CA 1.781 53.801 52.037 -0.028 0.000 0.646 20 A CB -0.681 18.299 19.000 -0.032 0.000 0.806 20 A HN 0.699 nan 8.150 nan 0.000 0.448 21 N N -0.530 118.146 118.700 -0.039 0.000 2.313 21 N HA 0.256 4.996 4.740 -0.000 0.000 0.207 21 N C -0.886 174.636 175.510 0.019 0.000 1.141 21 N CA -0.108 52.933 53.050 -0.016 0.000 0.830 21 N CB 0.149 38.617 38.487 -0.031 0.000 1.008 21 N HN 0.344 nan 8.380 nan 0.000 0.481 22 L N 2.027 123.269 121.223 0.031 0.000 2.341 22 L HA 0.446 4.785 4.340 -0.000 0.000 0.278 22 L C -2.150 174.771 176.870 0.086 0.000 1.005 22 L CA -2.017 52.876 54.840 0.087 0.000 0.818 22 L CB 1.796 43.943 42.059 0.146 0.000 1.259 22 L HN -0.130 nan 8.230 nan 0.000 0.418 23 P HA -0.008 nan 4.420 nan 0.000 0.258 23 P C 0.006 177.381 177.300 0.125 0.000 1.187 23 P CA -0.018 63.124 63.100 0.070 0.000 0.767 23 P CB 0.496 32.214 31.700 0.029 0.000 0.770 24 K N 2.173 122.627 120.400 0.089 0.000 2.444 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.200 24 K C 0.893 177.553 176.600 0.099 0.000 1.045 24 K CA 1.634 57.975 56.287 0.090 0.000 0.934 24 K CB -0.200 32.336 32.500 0.060 0.000 0.756 24 K HN 0.619 nan 8.250 nan 0.000 0.477 25 D N -1.421 119.047 120.400 0.112 0.000 2.433 25 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 25 D C -0.089 176.299 176.300 0.146 0.000 1.114 25 D CA -0.411 53.650 54.000 0.102 0.000 0.837 25 D CB -0.358 40.486 40.800 0.073 0.000 0.984 25 D HN 0.033 nan 8.370 nan 0.000 0.505 26 Y N 2.392 122.712 120.300 0.033 0.000 2.637 26 Y HA 0.223 4.773 4.550 -0.000 0.000 0.350 26 Y C -0.013 175.907 175.900 0.034 0.000 1.069 26 Y CA -0.782 57.336 58.100 0.030 0.000 1.397 26 Y CB 0.313 38.800 38.460 0.044 0.000 1.163 26 Y HN -0.185 nan 8.280 nan 0.000 0.527 27 M N 8.195 127.659 119.600 -0.226 0.000 2.105 27 M HA 0.269 4.749 4.480 -0.000 0.000 0.350 27 M C -0.381 175.712 176.300 -0.345 0.000 1.308 27 M CA -0.261 54.918 55.300 -0.201 0.000 1.108 27 M CB -0.053 32.478 32.600 -0.115 0.000 1.622 27 M HN 0.480 nan 8.290 nan 0.000 0.468 28 I N 1.965 122.393 120.570 -0.236 0.000 2.499 28 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 28 I C 0.499 176.581 176.117 -0.059 0.000 0.992 28 I CA -0.304 60.830 61.300 -0.277 0.000 1.297 28 I CB 1.571 39.300 38.000 -0.450 0.000 1.410 28 I HN 0.527 nan 8.210 nan 0.000 0.507 29 T N 6.683 121.195 114.554 -0.070 0.000 2.767 29 T HA 0.536 4.885 4.350 -0.000 0.000 0.284 29 T C -0.428 174.341 174.700 0.115 0.000 0.973 29 T CA -0.363 61.781 62.100 0.072 0.000 0.996 29 T CB 0.802 69.687 68.868 0.029 0.000 0.927 29 T HN 0.279 nan 8.240 nan 0.000 0.456 30 L N 2.910 124.263 121.223 0.217 0.000 2.388 30 L HA 0.533 4.873 4.340 -0.000 0.000 0.264 30 L C -0.292 176.691 176.870 0.187 0.000 0.998 30 L CA -0.947 53.968 54.840 0.125 0.000 0.817 30 L CB 2.244 44.201 42.059 -0.170 0.000 1.338 30 L HN 0.490 nan 8.230 nan 0.000 0.414 31 K N 3.453 123.932 120.400 0.132 0.000 2.180 31 K HA 0.156 4.476 4.320 -0.000 0.000 0.250 31 K C -1.043 175.652 176.600 0.158 0.000 1.135 31 K CA -0.449 55.923 56.287 0.140 0.000 1.037 31 K CB 0.083 32.636 32.500 0.088 0.000 1.624 31 K HN 0.257 nan 8.250 nan 0.000 0.382 32 Y N 2.224 122.564 120.300 0.068 0.000 2.677 32 Y HA -0.065 4.485 4.550 -0.000 0.000 0.335 32 Y C -0.009 175.898 175.900 0.011 0.000 1.162 32 Y CA -0.229 57.888 58.100 0.028 0.000 1.483 32 Y CB 0.348 38.928 38.460 0.201 0.000 1.209 32 Y HN 0.115 nan 8.280 nan 0.000 0.528 33 V N 10.153 129.829 119.914 -0.398 0.000 2.415 33 V HA 0.127 4.246 4.120 -0.000 0.000 0.267 33 V C -1.726 173.982 176.094 -0.643 0.000 1.042 33 V CA -1.747 60.344 62.300 -0.348 0.000 1.000 33 V CB 0.089 31.793 31.823 -0.198 0.000 1.015 33 V HN 0.724 nan 8.190 nan 0.000 0.478 34 P HA -0.102 nan 4.420 nan 0.000 0.267 34 P C 1.105 178.234 177.300 -0.285 0.000 1.175 34 P CA 1.296 64.237 63.100 -0.265 0.000 0.763 34 P CB 0.447 32.094 31.700 -0.089 0.000 0.795 35 G N 3.126 111.815 108.800 -0.185 0.000 2.243 35 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.276 35 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.276 35 G C 1.005 175.774 174.900 -0.218 0.000 0.997 35 G CA 1.300 46.326 45.100 -0.124 0.000 0.693 35 G HN 0.661 nan 8.290 nan 0.000 0.529 36 M N 0.034 119.315 119.600 -0.531 0.000 2.073 36 M HA -0.094 4.385 4.480 -0.000 0.000 0.258 36 M C 2.137 178.128 176.300 -0.516 0.000 1.070 36 M CA 2.620 57.341 55.300 -0.965 0.000 1.103 36 M CB -0.857 30.655 32.600 -1.813 0.000 1.321 36 M HN 0.231 nan 8.290 nan 0.000 0.405 37 D N 0.895 121.120 120.400 -0.292 0.000 2.362 37 D HA -0.139 4.500 4.640 -0.000 0.000 0.215 37 D C 1.596 177.876 176.300 -0.033 0.000 0.978 37 D CA 1.651 55.591 54.000 -0.100 0.000 0.921 37 D CB -0.491 40.327 40.800 0.030 0.000 0.895 37 D HN 0.481 nan 8.370 nan 0.000 0.494 38 V N 0.403 120.301 119.914 -0.026 0.000 2.502 38 V HA 0.251 4.371 4.120 -0.000 0.000 0.234 38 V C 1.118 177.251 176.094 0.064 0.000 1.072 38 V CA 1.112 63.425 62.300 0.021 0.000 1.094 38 V CB -0.185 31.649 31.823 0.018 0.000 0.761 38 V HN 0.494 nan 8.190 nan 0.000 0.489 39 L N -3.052 118.234 121.223 0.105 0.000 3.118 39 L HA 0.454 4.794 4.340 -0.000 0.000 0.262 39 L C -3.046 173.923 176.870 0.166 0.000 0.978 39 L CA -1.195 53.735 54.840 0.150 0.000 1.032 39 L CB 1.100 43.195 42.059 0.060 0.000 1.520 39 L HN 0.005 nan 8.230 nan 0.000 0.400 40 P HA 0.363 nan 4.420 nan 0.000 0.290 40 P C 0.329 177.577 177.300 -0.087 0.000 1.352 40 P CA 1.357 64.371 63.100 -0.142 0.000 0.784 40 P CB 0.653 32.045 31.700 -0.514 0.000 1.871 41 S N -2.243 113.120 115.700 -0.562 0.000 2.993 41 S HA 0.245 4.714 4.470 -0.000 0.000 0.257 41 S C 0.701 174.676 174.600 -1.041 0.000 0.997 41 S CA -0.049 57.707 58.200 -0.739 0.000 1.191 41 S CB -0.750 62.287 63.200 -0.271 0.000 1.143 41 S HN 0.607 nan 8.310 nan 0.000 0.655 42 H N -3.731 114.901 119.070 -0.729 0.000 3.535 42 H HA 0.359 4.914 4.556 -0.000 0.000 0.260 42 H C 1.116 176.185 175.328 -0.430 0.000 1.173 42 H CA 0.059 55.815 56.048 -0.487 0.000 1.168 42 H CB -1.047 28.569 29.762 -0.243 0.000 1.568 42 H HN 0.205 nan 8.280 nan 0.000 0.602 43 c N 1.202 119.579 118.600 -0.371 0.000 2.500 43 c HA 0.082 4.651 4.570 -0.000 0.000 0.273 43 c C 1.371 175.447 174.090 -0.023 0.000 1.428 43 c CA 0.854 57.156 56.329 -0.044 0.000 1.766 43 c CB -1.046 41.483 42.510 0.031 0.000 1.817 43 c HN 0.908 nan 8.230 nan 0.000 0.543 44 W N -1.743 119.550 121.300 -0.012 0.000 4.084 44 W HA 0.291 4.951 4.660 -0.000 0.000 0.203 44 W C 1.753 178.248 176.519 -0.039 0.000 1.101 44 W CA -0.067 57.252 57.345 -0.044 0.000 1.673 44 W CB -1.526 27.874 29.460 -0.099 0.000 0.705 44 W HN 0.097 nan 8.180 nan 0.000 0.897 45 I N 2.781 123.228 120.570 -0.206 0.000 2.600 45 I HA -0.466 3.704 4.170 -0.000 0.000 0.230 45 I C 2.686 178.812 176.117 0.015 0.000 0.913 45 I CA 2.741 63.974 61.300 -0.111 0.000 1.228 45 I CB -1.080 36.607 38.000 -0.522 0.000 0.943 45 I HN 0.110 nan 8.210 nan 0.000 0.391 46 S N -0.630 115.049 115.700 -0.035 0.000 2.378 46 S HA -0.318 4.152 4.470 -0.000 0.000 0.221 46 S C 1.991 176.625 174.600 0.057 0.000 1.037 46 S CA 1.919 60.124 58.200 0.009 0.000 1.069 46 S CB -0.650 62.562 63.200 0.020 0.000 1.006 46 S HN 0.685 nan 8.310 nan 0.000 0.423 47 E N 0.960 121.205 120.200 0.076 0.000 2.035 47 E HA -0.190 4.160 4.350 -0.000 0.000 0.204 47 E C 2.150 178.799 176.600 0.082 0.000 1.025 47 E CA 1.953 58.399 56.400 0.077 0.000 0.835 47 E CB -0.459 29.290 29.700 0.082 0.000 0.764 47 E HN 0.403 nan 8.360 nan 0.000 0.457 48 M N -0.066 119.607 119.600 0.122 0.000 2.195 48 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 48 M C 2.359 178.699 176.300 0.067 0.000 1.066 48 M CA 0.994 56.348 55.300 0.091 0.000 1.089 48 M CB -0.957 31.727 32.600 0.142 0.000 1.377 48 M HN 0.164 nan 8.290 nan 0.000 0.411 49 V N -0.792 119.171 119.914 0.083 0.000 2.379 49 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 49 V C 2.379 178.494 176.094 0.035 0.000 1.044 49 V CA 1.193 63.521 62.300 0.046 0.000 1.036 49 V CB -0.094 31.765 31.823 0.060 0.000 0.664 49 V HN 0.231 nan 8.190 nan 0.000 0.453 50 V N -0.267 119.673 119.914 0.043 0.000 2.358 50 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 50 V C 2.598 178.720 176.094 0.046 0.000 1.047 50 V CA 2.039 64.364 62.300 0.040 0.000 1.035 50 V CB -0.299 31.548 31.823 0.040 0.000 0.658 50 V HN 0.595 nan 8.190 nan 0.000 0.452 51 Q N -0.396 119.432 119.800 0.047 0.000 1.975 51 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 51 Q C 2.314 178.352 176.000 0.064 0.000 0.990 51 Q CA 1.964 57.798 55.803 0.052 0.000 0.845 51 Q CB -0.752 28.013 28.738 0.046 0.000 0.913 51 Q HN 0.530 nan 8.270 nan 0.000 0.420 52 L N 0.797 122.052 121.223 0.054 0.000 2.103 52 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 52 L C 2.695 179.643 176.870 0.129 0.000 1.080 52 L CA 1.492 56.387 54.840 0.091 0.000 0.764 52 L CB -0.698 41.403 42.059 0.070 0.000 0.890 52 L HN 0.277 nan 8.230 nan 0.000 0.435 53 S N -0.290 115.463 115.700 0.089 0.000 2.348 53 S HA -0.237 4.233 4.470 -0.000 0.000 0.221 53 S C 1.600 176.244 174.600 0.072 0.000 1.033 53 S CA 1.834 60.081 58.200 0.079 0.000 1.010 53 S CB -0.135 63.097 63.200 0.053 0.000 0.891 53 S HN 0.494 nan 8.310 nan 0.000 0.442 54 D N 0.474 120.912 120.400 0.064 0.000 2.120 54 D HA -0.097 4.542 4.640 -0.000 0.000 0.191 54 D C 2.180 178.516 176.300 0.059 0.000 0.994 54 D CA 1.932 55.965 54.000 0.056 0.000 0.838 54 D CB -0.570 40.260 40.800 0.051 0.000 0.976 54 D HN 0.384 nan 8.370 nan 0.000 0.447 55 S N -0.309 115.436 115.700 0.075 0.000 2.422 55 S HA -0.258 4.212 4.470 -0.000 0.000 0.248 55 S C 2.095 176.713 174.600 0.029 0.000 1.069 55 S CA 1.431 59.669 58.200 0.063 0.000 1.214 55 S CB -0.819 62.503 63.200 0.204 0.000 1.122 55 S HN 0.306 nan 8.310 nan 0.000 0.432 56 L N 0.621 121.902 121.223 0.098 0.000 1.997 56 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 56 L C 2.747 179.638 176.870 0.035 0.000 1.074 56 L CA 1.930 56.806 54.840 0.061 0.000 0.763 56 L CB -1.523 40.598 42.059 0.103 0.000 0.890 56 L HN 0.402 nan 8.230 nan 0.000 0.434 57 T N -0.615 113.967 114.554 0.046 0.000 2.699 57 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 57 T C 1.380 176.118 174.700 0.063 0.000 1.036 57 T CA 1.851 63.979 62.100 0.046 0.000 1.147 57 T CB -0.186 68.710 68.868 0.046 0.000 0.862 57 T HN 0.361 nan 8.240 nan 0.000 0.446 58 D N 0.965 121.399 120.400 0.057 0.000 2.085 58 D HA 0.001 4.641 4.640 -0.000 0.000 0.199 58 D C 2.119 178.484 176.300 0.109 0.000 0.981 58 D CA 0.311 54.353 54.000 0.070 0.000 0.834 58 D CB -0.808 40.018 40.800 0.044 0.000 0.992 58 D HN 0.137 nan 8.370 nan 0.000 0.457 59 L N 1.034 122.306 121.223 0.081 0.000 2.171 59 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 59 L C 2.103 179.150 176.870 0.295 0.000 1.084 59 L CA 1.348 56.288 54.840 0.166 0.000 0.771 59 L CB -0.551 41.522 42.059 0.023 0.000 0.890 59 L HN 0.108 nan 8.230 nan 0.000 0.437 60 L N 0.681 122.010 121.223 0.177 0.000 2.201 60 L HA -0.199 4.140 4.340 -0.000 0.000 0.212 60 L C 2.361 179.466 176.870 0.391 0.000 1.105 60 L CA 2.108 57.068 54.840 0.200 0.000 0.775 60 L CB -0.665 41.421 42.059 0.045 0.000 0.913 60 L HN 0.497 nan 8.230 nan 0.000 0.440 61 D N -0.943 119.632 120.400 0.292 0.000 2.277 61 D HA -0.181 4.458 4.640 -0.000 0.000 0.208 61 D C 1.109 177.536 176.300 0.212 0.000 0.962 61 D CA 0.556 54.703 54.000 0.246 0.000 0.865 61 D CB -0.059 40.827 40.800 0.142 0.000 0.939 61 D HN 0.284 nan 8.370 nan 0.000 0.510 62 K N 0.167 120.711 120.400 0.240 0.000 2.643 62 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 62 K C -0.274 176.070 176.600 -0.426 0.000 1.027 62 K CA 0.200 56.452 56.287 -0.057 0.000 1.033 62 K CB -0.429 32.010 32.500 -0.103 0.000 0.827 62 K HN 0.250 nan 8.250 nan 0.000 0.500 63 F N -1.209 118.788 119.950 0.079 0.000 2.629 63 F HA 0.327 4.853 4.527 -0.001 0.000 0.316 63 F C 0.380 176.143 175.800 -0.062 0.000 1.081 63 F CA -1.056 56.974 58.000 0.050 0.000 0.954 63 F CB 1.506 40.592 39.000 0.143 0.000 1.337 63 F HN -0.379 nan 8.300 nan 0.000 0.474 64 S N -0.321 115.406 115.700 0.045 0.000 2.648 64 S HA 0.362 4.832 4.470 -0.000 0.000 0.305 64 S C -0.894 173.589 174.600 -0.196 0.000 1.094 64 S CA -1.031 57.058 58.200 -0.186 0.000 0.983 64 S CB 1.722 64.852 63.200 -0.118 0.000 1.101 64 S HN 0.629 nan 8.310 nan 0.000 0.514 65 N N 0.646 119.149 118.700 -0.328 0.000 2.520 65 N HA 0.328 5.068 4.740 -0.000 0.000 0.273 65 N C -1.209 174.284 175.510 -0.028 0.000 1.155 65 N CA -0.113 52.848 53.050 -0.148 0.000 0.967 65 N CB 0.318 38.709 38.487 -0.160 0.000 1.092 65 N HN 0.429 nan 8.380 nan 0.000 0.457 66 I N 2.683 123.273 120.570 0.033 0.000 2.362 66 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 66 I C 1.468 177.601 176.117 0.026 0.000 0.994 66 I CA -0.247 61.068 61.300 0.024 0.000 1.158 66 I CB 1.613 39.633 38.000 0.032 0.000 1.315 66 I HN 0.736 nan 8.210 nan 0.000 0.451 67 S N 5.041 120.748 115.700 0.013 0.000 2.436 67 S HA -0.120 4.350 4.470 -0.000 0.000 0.215 67 S C 1.248 175.856 174.600 0.013 0.000 1.047 67 S CA 1.804 60.011 58.200 0.012 0.000 1.086 67 S CB -0.423 62.780 63.200 0.005 0.000 1.072 67 S HN 0.723 nan 8.310 nan 0.000 0.411 68 E N 0.641 120.845 120.200 0.008 0.000 2.299 68 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 68 E C 0.710 177.314 176.600 0.006 0.000 1.043 68 E CA 0.022 56.425 56.400 0.006 0.000 0.895 68 E CB -0.956 28.745 29.700 0.003 0.000 1.011 68 E HN 2.139 nan 8.360 nan 0.000 0.432 69 G N 0.402 109.205 108.800 0.005 0.000 2.483 69 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.521 69 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.521 69 G C -0.514 174.388 174.900 0.004 0.000 1.278 69 G CA -0.417 44.685 45.100 0.003 0.000 0.965 69 G HN 1.051 nan 8.290 nan 0.000 0.504 70 L N 1.821 123.042 121.223 -0.004 0.000 2.277 70 L HA 0.524 4.863 4.340 -0.000 0.000 0.284 70 L C 1.192 178.058 176.870 -0.008 0.000 1.028 70 L CA -0.343 54.490 54.840 -0.011 0.000 0.835 70 L CB 1.266 43.308 42.059 -0.029 0.000 1.215 70 L HN 0.912 nan 8.230 nan 0.000 0.425 71 S N 1.470 117.179 115.700 0.015 0.000 2.601 71 S HA 0.223 4.693 4.470 -0.000 0.000 0.271 71 S C 0.823 175.408 174.600 -0.025 0.000 1.305 71 S CA -0.873 57.350 58.200 0.038 0.000 1.022 71 S CB 1.097 64.368 63.200 0.118 0.000 0.940 71 S HN 0.553 nan 8.310 nan 0.000 0.525 72 N N 0.342 118.999 118.700 -0.072 0.000 2.381 72 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 72 N C 1.096 176.422 175.510 -0.307 0.000 1.025 72 N CA 0.850 53.735 53.050 -0.276 0.000 0.888 72 N CB -0.767 37.418 38.487 -0.502 0.000 0.965 72 N HN 0.776 nan 8.380 nan 0.000 0.438 73 Y N 1.892 122.063 120.300 -0.214 0.000 2.089 73 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 73 Y C 2.781 178.622 175.900 -0.099 0.000 1.139 73 Y CA 1.843 59.872 58.100 -0.118 0.000 1.123 73 Y CB -0.827 37.642 38.460 0.015 0.000 0.980 73 Y HN 0.044 nan 8.280 nan 0.000 0.493 74 S N 0.300 115.957 115.700 -0.072 0.000 2.365 74 S HA -0.270 4.200 4.470 -0.000 0.000 0.221 74 S C 2.127 176.602 174.600 -0.208 0.000 1.037 74 S CA 2.268 60.383 58.200 -0.142 0.000 1.060 74 S CB -0.935 62.250 63.200 -0.025 0.000 0.974 74 S HN 0.514 nan 8.310 nan 0.000 0.427 75 I N 1.503 121.970 120.570 -0.173 0.000 2.103 75 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 75 I C 2.382 178.368 176.117 -0.217 0.000 1.036 75 I CA 2.272 63.461 61.300 -0.186 0.000 1.300 75 I CB -0.742 37.130 38.000 -0.212 0.000 1.010 75 I HN 0.421 nan 8.210 nan 0.000 0.406 76 I N 0.485 120.890 120.570 -0.275 0.000 2.127 76 I HA -0.350 3.819 4.170 -0.000 0.000 0.241 76 I C 2.325 178.305 176.117 -0.228 0.000 1.075 76 I CA 2.036 63.193 61.300 -0.238 0.000 1.334 76 I CB -0.678 37.159 38.000 -0.271 0.000 1.040 76 I HN 0.335 nan 8.210 nan 0.000 0.405 77 D N 1.278 121.461 120.400 -0.362 0.000 2.205 77 D HA -0.274 4.366 4.640 -0.000 0.000 0.190 77 D C 2.032 178.234 176.300 -0.164 0.000 1.002 77 D CA 2.023 55.827 54.000 -0.326 0.000 0.848 77 D CB 0.084 40.606 40.800 -0.464 0.000 0.975 77 D HN 0.016 nan 8.370 nan 0.000 0.449 78 K N -0.046 120.271 120.400 -0.139 0.000 2.211 78 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 78 K C 2.072 178.650 176.600 -0.036 0.000 1.047 78 K CA 0.571 56.815 56.287 -0.073 0.000 0.935 78 K CB -0.432 32.031 32.500 -0.062 0.000 0.728 78 K HN 0.336 nan 8.250 nan 0.000 0.452 79 L N -0.071 121.121 121.223 -0.051 0.000 2.056 79 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 79 L C 2.037 178.945 176.870 0.064 0.000 1.078 79 L CA 1.001 55.855 54.840 0.023 0.000 0.749 79 L CB -0.555 41.451 42.059 -0.089 0.000 0.901 79 L HN -0.028 nan 8.230 nan 0.000 0.433 80 V N 0.024 119.941 119.914 0.005 0.000 2.295 80 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 80 V C 2.230 178.333 176.094 0.015 0.000 1.049 80 V CA 1.827 64.139 62.300 0.020 0.000 1.024 80 V CB -0.840 30.974 31.823 -0.015 0.000 0.648 80 V HN 0.489 nan 8.190 nan 0.000 0.447 81 N N 0.396 119.092 118.700 -0.007 0.000 2.091 81 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 81 N C 1.726 177.235 175.510 -0.002 0.000 1.021 81 N CA 1.885 54.931 53.050 -0.007 0.000 0.862 81 N CB -0.395 38.083 38.487 -0.015 0.000 1.018 81 N HN 0.484 nan 8.380 nan 0.000 0.429 82 I N 0.697 121.273 120.570 0.009 0.000 2.110 82 I HA -0.212 3.958 4.170 -0.000 0.000 0.236 82 I C 2.269 178.363 176.117 -0.037 0.000 1.068 82 I CA 1.049 62.342 61.300 -0.013 0.000 1.333 82 I CB -0.734 37.273 38.000 0.012 0.000 1.054 82 I HN -0.018 nan 8.210 nan 0.000 0.402 83 V N -1.358 118.565 119.914 0.015 0.000 2.794 83 V HA -0.271 3.849 4.120 -0.000 0.000 0.260 83 V C 1.739 177.820 176.094 -0.022 0.000 1.103 83 V CA 2.004 64.295 62.300 -0.016 0.000 1.125 83 V CB -0.869 31.002 31.823 0.080 0.000 0.702 83 V HN 0.386 nan 8.190 nan 0.000 0.494 84 D N 0.469 120.865 120.400 -0.007 0.000 2.144 84 D HA -0.089 4.551 4.640 -0.000 0.000 0.207 84 D C 1.908 178.198 176.300 -0.016 0.000 0.970 84 D CA 1.517 55.516 54.000 -0.002 0.000 0.853 84 D CB -0.273 40.531 40.800 0.007 0.000 1.007 84 D HN 0.426 nan 8.370 nan 0.000 0.469 85 D N 0.749 121.133 120.400 -0.026 0.000 2.190 85 D HA -0.119 4.520 4.640 -0.000 0.000 0.200 85 D C 2.297 178.571 176.300 -0.044 0.000 0.992 85 D CA 0.415 54.398 54.000 -0.029 0.000 0.854 85 D CB -0.176 40.602 40.800 -0.035 0.000 0.936 85 D HN 0.241 nan 8.370 nan 0.000 0.462 86 L N -0.013 121.152 121.223 -0.098 0.000 2.005 86 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 86 L C 2.539 179.398 176.870 -0.018 0.000 1.072 86 L CA 0.592 55.352 54.840 -0.132 0.000 0.744 86 L CB -0.669 41.178 42.059 -0.353 0.000 0.895 86 L HN -0.058 nan 8.230 nan 0.000 0.433 87 V N -0.014 119.890 119.914 -0.017 0.000 2.428 87 V HA -0.320 3.799 4.120 -0.000 0.000 0.255 87 V C 2.551 178.661 176.094 0.027 0.000 1.080 87 V CA 1.857 64.166 62.300 0.015 0.000 1.083 87 V CB -0.508 31.324 31.823 0.015 0.000 0.665 87 V HN 0.487 nan 8.190 nan 0.000 0.461 88 E N -0.088 120.125 120.200 0.021 0.000 2.021 88 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 88 E C 2.470 179.099 176.600 0.049 0.000 0.971 88 E CA 1.565 57.983 56.400 0.030 0.000 0.825 88 E CB -0.402 29.310 29.700 0.021 0.000 0.788 88 E HN 0.688 nan 8.360 nan 0.000 0.460 89 c N 0.863 119.496 118.600 0.054 0.000 2.391 89 c HA -0.143 4.427 4.570 -0.000 0.000 0.276 89 c C 2.618 176.784 174.090 0.126 0.000 1.191 89 c CA 1.175 57.556 56.329 0.087 0.000 1.808 89 c CB -1.322 41.250 42.510 0.105 0.000 2.095 89 c HN 0.245 nan 8.230 nan 0.000 0.478 90 V N 1.759 121.748 119.914 0.124 0.000 2.283 90 V HA 0.033 4.153 4.120 -0.000 0.000 0.243 90 V C 3.109 179.272 176.094 0.115 0.000 1.039 90 V CA 2.769 65.153 62.300 0.139 0.000 1.016 90 V CB -1.162 30.687 31.823 0.044 0.000 0.650 90 V HN 0.743 nan 8.190 nan 0.000 0.449 91 K N 0.041 120.486 120.400 0.074 0.000 2.591 91 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 91 K C 1.510 178.140 176.600 0.051 0.000 1.026 91 K CA 1.146 57.468 56.287 0.057 0.000 1.127 91 K CB -0.545 31.980 32.500 0.042 0.000 0.871 91 K HN 0.689 nan 8.250 nan 0.000 0.507 92 E N -1.627 118.610 120.200 0.062 0.000 2.571 92 E HA 0.059 4.408 4.350 -0.000 0.000 0.222 92 E C 0.559 177.191 176.600 0.053 0.000 0.904 92 E CA 0.199 56.629 56.400 0.050 0.000 1.157 92 E CB 0.497 30.225 29.700 0.046 0.000 1.158 92 E HN 0.470 nan 8.360 nan 0.000 0.540 93 N N -0.646 118.101 118.700 0.078 0.000 2.742 93 N HA 0.045 4.785 4.740 -0.000 0.000 0.233 93 N C 1.422 176.961 175.510 0.049 0.000 1.033 93 N CA 0.865 53.957 53.050 0.071 0.000 0.993 93 N CB 0.222 38.779 38.487 0.117 0.000 1.544 93 N HN -0.073 nan 8.380 nan 0.000 0.459 94 S N -0.013 115.744 115.700 0.094 0.000 2.382 94 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 94 S C 0.269 174.880 174.600 0.020 0.000 1.027 94 S CA 0.837 59.064 58.200 0.045 0.000 0.991 94 S CB -0.441 62.840 63.200 0.134 0.000 0.823 94 S HN 0.398 nan 8.310 nan 0.000 0.469 101 S N 0.752 116.459 115.700 0.012 0.000 2.404 101 S HA 0.625 5.095 4.470 -0.000 0.000 0.309 101 S C 0.219 174.829 174.600 0.017 0.000 1.076 101 S CA 0.130 58.338 58.200 0.013 0.000 1.095 101 S CB -1.051 62.156 63.200 0.012 0.000 0.972 101 S HN 1.662 nan 8.310 nan 0.000 0.484 102 F N 5.472 125.433 119.950 0.018 0.000 2.613 102 F HA 0.405 4.932 4.527 -0.000 0.000 0.341 102 F C 0.695 176.508 175.800 0.022 0.000 1.288 102 F CA -0.534 57.479 58.000 0.021 0.000 1.103 102 F CB -0.472 38.541 39.000 0.021 0.000 1.423 102 F HN 0.555 nan 8.300 nan 0.000 0.651 103 K N 3.578 123.991 120.400 0.023 0.000 2.389 103 K HA 0.366 4.686 4.320 -0.000 0.000 0.261 103 K C -0.299 176.317 176.600 0.026 0.000 1.014 103 K CA -0.096 56.205 56.287 0.022 0.000 0.920 103 K CB 1.129 33.641 32.500 0.020 0.000 1.149 103 K HN 0.537 nan 8.250 nan 0.000 0.444 104 S N 4.939 120.655 115.700 0.028 0.000 2.564 104 S HA 0.258 4.728 4.470 -0.000 0.000 0.278 104 S C -2.195 172.426 174.600 0.034 0.000 1.333 104 S CA -0.833 57.386 58.200 0.032 0.000 1.048 104 S CB 0.592 63.812 63.200 0.034 0.000 0.900 104 S HN 0.481 nan 8.310 nan 0.000 0.505 105 P HA 0.135 nan 4.420 nan 0.000 0.271 105 P C -0.185 177.149 177.300 0.057 0.000 1.233 105 P CA -0.372 62.753 63.100 0.042 0.000 0.789 105 P CB 0.432 32.155 31.700 0.038 0.000 0.951 106 E N 2.180 122.419 120.200 0.064 0.000 2.366 106 E HA 0.148 4.497 4.350 -0.000 0.000 0.266 106 E C -1.964 174.695 176.600 0.098 0.000 1.051 106 E CA -1.582 54.859 56.400 0.067 0.000 0.884 106 E CB -0.243 29.491 29.700 0.057 0.000 1.006 106 E HN 0.373 nan 8.360 nan 0.000 0.417 107 P HA 0.178 nan 4.420 nan 0.000 0.271 107 P C -0.595 176.780 177.300 0.125 0.000 1.216 107 P CA 0.028 63.194 63.100 0.111 0.000 0.776 107 P CB 1.013 32.757 31.700 0.074 0.000 0.881 108 R N 1.579 122.205 120.500 0.209 0.000 2.771 108 R HA 0.592 4.932 4.340 -0.000 0.000 0.274 108 R C -0.535 175.879 176.300 0.190 0.000 0.987 108 R CA -1.079 55.112 56.100 0.153 0.000 0.908 108 R CB 1.708 32.115 30.300 0.179 0.000 1.213 108 R HN 0.402 nan 8.270 nan 0.000 0.468 109 L N 2.054 123.212 121.223 -0.110 0.000 2.325 109 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 109 L C -1.079 175.593 176.870 -0.330 0.000 1.054 109 L CA -0.309 54.492 54.840 -0.065 0.000 0.804 109 L CB 0.675 42.673 42.059 -0.101 0.000 1.200 109 L HN 0.413 nan 8.230 nan 0.000 0.436 110 F N -0.851 119.074 119.950 -0.041 0.000 2.608 110 F HA 0.353 4.880 4.527 -0.000 0.000 0.309 110 F C 0.478 176.280 175.800 0.004 0.000 1.103 110 F CA -1.000 56.993 58.000 -0.012 0.000 0.954 110 F CB 1.827 40.852 39.000 0.042 0.000 1.267 110 F HN 0.438 nan 8.300 nan 0.000 0.444 111 T N -0.305 114.359 114.554 0.182 0.000 2.748 111 T HA 0.193 4.543 4.350 -0.000 0.000 0.304 111 T C -1.613 173.231 174.700 0.240 0.000 1.041 111 T CA -1.224 60.967 62.100 0.152 0.000 1.033 111 T CB 1.147 70.089 68.868 0.123 0.000 0.995 111 T HN 0.459 nan 8.240 nan 0.000 0.536 112 P HA -0.059 nan 4.420 nan 0.000 0.222 112 P C 1.169 178.747 177.300 0.463 0.000 1.147 112 P CA 1.017 64.343 63.100 0.376 0.000 0.790 112 P CB 0.216 32.121 31.700 0.342 0.000 0.780 113 E N 0.627 121.004 120.200 0.295 0.000 2.008 113 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 113 E C 2.062 178.806 176.600 0.241 0.000 0.986 113 E CA 0.860 57.409 56.400 0.248 0.000 0.807 113 E CB -0.158 29.633 29.700 0.152 0.000 0.766 113 E HN 0.223 nan 8.360 nan 0.000 0.450 114 E N 0.236 120.562 120.200 0.209 0.000 2.065 114 E HA -0.251 4.099 4.350 -0.000 0.000 0.201 114 E C 1.943 178.624 176.600 0.135 0.000 1.016 114 E CA 1.519 58.031 56.400 0.187 0.000 0.818 114 E CB -0.415 29.436 29.700 0.252 0.000 0.749 114 E HN 0.254 nan 8.360 nan 0.000 0.453 115 F N 0.998 120.973 119.950 0.042 0.000 2.015 115 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 115 F C 1.984 177.648 175.800 -0.226 0.000 1.141 115 F CA 1.770 59.626 58.000 -0.240 0.000 1.192 115 F CB -0.550 38.289 39.000 -0.268 0.000 0.957 115 F HN -0.078 nan 8.300 nan 0.000 0.491 116 F N 0.180 120.200 119.950 0.116 0.000 2.408 116 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 116 F C 2.458 178.263 175.800 0.009 0.000 1.090 116 F CA 1.141 59.153 58.000 0.019 0.000 1.427 116 F CB -0.481 38.607 39.000 0.148 0.000 1.070 116 F HN -0.050 nan 8.300 nan 0.000 0.549 117 R N 0.959 121.527 120.500 0.112 0.000 2.066 117 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 117 R C 2.101 178.386 176.300 -0.026 0.000 1.131 117 R CA 1.531 57.670 56.100 0.066 0.000 0.955 117 R CB -0.499 29.831 30.300 0.049 0.000 0.851 117 R HN 0.248 nan 8.270 nan 0.000 0.432 118 I N -0.084 120.389 120.570 -0.163 0.000 2.099 118 I HA -0.296 3.873 4.170 -0.000 0.000 0.239 118 I C 2.079 178.062 176.117 -0.222 0.000 1.066 118 I CA 1.586 62.743 61.300 -0.238 0.000 1.324 118 I CB -0.547 37.201 38.000 -0.421 0.000 1.037 118 I HN 0.177 nan 8.210 nan 0.000 0.401 119 F N 2.080 121.733 119.950 -0.495 0.000 2.082 119 F HA -0.385 4.142 4.527 -0.000 0.000 0.298 119 F C 2.178 177.904 175.800 -0.123 0.000 1.091 119 F CA 2.454 60.237 58.000 -0.361 0.000 1.230 119 F CB -0.721 38.060 39.000 -0.365 0.000 0.983 119 F HN 0.114 nan 8.300 nan 0.000 0.485 120 N N -0.439 118.307 118.700 0.076 0.000 2.058 120 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 120 N C 2.061 177.517 175.510 -0.091 0.000 1.037 120 N CA 1.094 54.152 53.050 0.012 0.000 0.848 120 N CB -0.270 38.305 38.487 0.147 0.000 1.021 120 N HN 0.240 nan 8.380 nan 0.000 0.422 121 R N 0.822 121.291 120.500 -0.053 0.000 2.117 121 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 121 R C 2.053 178.363 176.300 0.018 0.000 1.143 121 R CA 1.590 57.681 56.100 -0.015 0.000 0.968 121 R CB -0.043 30.236 30.300 -0.035 0.000 0.863 121 R HN 0.128 nan 8.270 nan 0.000 0.444 122 S N 0.333 115.993 115.700 -0.067 0.000 2.368 122 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 122 S C 1.686 176.275 174.600 -0.019 0.000 1.030 122 S CA 1.081 59.296 58.200 0.025 0.000 0.999 122 S CB -0.139 62.993 63.200 -0.113 0.000 0.844 122 S HN 0.206 nan 8.310 nan 0.000 0.459 123 I N 2.159 122.565 120.570 -0.273 0.000 2.756 123 I HA -0.109 4.061 4.170 -0.000 0.000 0.262 123 I C 1.494 177.600 176.117 -0.019 0.000 1.225 123 I CA 1.008 62.142 61.300 -0.277 0.000 1.472 123 I CB -0.361 37.405 38.000 -0.391 0.000 1.094 123 I HN 0.153 nan 8.210 nan 0.000 0.454 124 D N 0.178 120.608 120.400 0.050 0.000 2.323 124 D HA 0.080 4.719 4.640 -0.000 0.000 0.209 124 D C 2.204 178.612 176.300 0.179 0.000 0.973 124 D CA 0.888 54.952 54.000 0.106 0.000 0.874 124 D CB 0.099 40.945 40.800 0.077 0.000 0.930 124 D HN 0.306 nan 8.370 nan 0.000 0.521 125 A N 0.149 123.118 122.820 0.247 0.000 2.225 125 A HA -0.060 4.259 4.320 -0.000 0.000 0.215 125 A C 0.733 178.314 177.584 -0.005 0.000 1.164 125 A CA 0.759 52.870 52.037 0.124 0.000 0.710 125 A CB -0.332 18.707 19.000 0.065 0.000 0.780 125 A HN 0.002 nan 8.150 nan 0.000 0.473 126 F N -2.552 117.376 119.950 -0.037 0.000 2.511 126 F HA 0.509 5.036 4.527 -0.000 0.000 0.340 126 F C 1.526 177.350 175.800 0.040 0.000 1.094 126 F CA -0.911 57.092 58.000 0.005 0.000 1.119 126 F CB 0.191 39.155 39.000 -0.059 0.000 1.775 126 F HN -0.099 nan 8.300 nan 0.000 0.536 127 K N -0.806 119.749 120.400 0.259 0.000 3.596 127 K HA -0.248 4.072 4.320 -0.000 0.000 0.295 127 K C -0.211 176.450 176.600 0.101 0.000 1.230 127 K CA 1.565 57.938 56.287 0.143 0.000 1.029 127 K CB -2.101 30.465 32.500 0.110 0.000 1.303 127 K HN 0.941 nan 8.250 nan 0.000 0.442 128 D N -0.564 119.897 120.400 0.102 0.000 3.279 128 D HA 0.273 4.913 4.640 -0.000 0.000 0.336 128 D C -0.846 175.479 176.300 0.042 0.000 1.512 128 D CA -0.270 53.760 54.000 0.050 0.000 0.754 128 D CB -0.437 40.383 40.800 0.034 0.000 1.278 128 D HN 0.090 nan 8.370 nan 0.000 0.553 129 F N 1.618 121.483 119.950 -0.142 0.000 2.404 129 F HA 0.608 5.135 4.527 -0.000 0.000 0.339 129 F C 0.706 176.404 175.800 -0.169 0.000 1.105 129 F CA -1.171 56.677 58.000 -0.255 0.000 1.087 129 F CB 1.704 40.413 39.000 -0.486 0.000 1.143 129 F HN 0.272 nan 8.300 nan 0.000 0.491 130 V N 4.476 123.774 119.914 -1.027 0.000 3.561 130 V HA 0.740 4.859 4.120 -0.000 0.000 0.290 130 V C -0.470 174.953 176.094 -1.117 0.000 1.052 130 V CA -0.595 61.214 62.300 -0.817 0.000 0.973 130 V CB 0.906 32.422 31.823 -0.512 0.000 1.243 130 V HN 0.646 nan 8.190 nan 0.000 0.432 136 S N 0.260 115.985 115.700 0.040 0.000 2.406 136 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 136 S C 1.667 176.295 174.600 0.047 0.000 1.030 136 S CA 1.599 59.819 58.200 0.032 0.000 0.958 136 S CB -0.060 63.149 63.200 0.015 0.000 0.811 136 S HN 0.477 nan 8.310 nan 0.000 0.489 137 D N 0.624 121.067 120.400 0.072 0.000 2.312 137 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 137 D C 0.155 176.488 176.300 0.055 0.000 0.964 137 D CA 0.419 54.454 54.000 0.059 0.000 0.877 137 D CB -0.252 40.586 40.800 0.063 0.000 0.924 137 D HN 0.408 nan 8.370 nan 0.000 0.515 138 c N 1.100 119.744 118.600 0.073 0.000 2.894 138 c HA 0.524 5.094 4.570 -0.000 0.000 0.430 138 c C 1.123 175.243 174.090 0.049 0.000 1.048 138 c CA -0.860 55.510 56.329 0.069 0.000 1.158 138 c CB -2.040 40.519 42.510 0.082 0.000 1.634 138 c HN 0.245 nan 8.230 nan 0.000 0.565 139 V N 2.859 122.797 119.914 0.040 0.000 4.247 139 V HA 0.931 5.051 4.120 -0.000 0.000 0.284 139 V C 0.390 176.499 176.094 0.025 0.000 1.349 139 V CA -0.583 61.734 62.300 0.030 0.000 0.885 139 V CB 0.451 32.289 31.823 0.026 0.000 1.296 139 V HN 0.492 nan 8.190 nan 0.000 0.458 140 V N 0.000 119.926 119.914 0.020 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.310 62.300 0.017 0.000 1.235 140 V CB 0.000 31.833 31.823 0.017 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556