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 1kqm_1_B DATA FIRST_RESID 13 DATA SEQUENCE PQKQIQEMKE AFSMIDVDRD GFVSKEDIKA ISEQLGRAPD DKELTAMLKE DATA SEQUENCE APGPLNFTMF LSIFSDKLSG TDSEETIRNA FAMFDEQETK KLNIEYIKDL DATA SEQUENCE LENMGDNFNK DEMRMTFKEA PVEGGKFDYV KFTAMIKGSG EE 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.322 177.300 0.036 0.000 1.155 13 P CA 0.000 63.114 63.100 0.024 0.000 0.800 13 P CB 0.000 31.711 31.700 0.018 0.000 0.726 14 Q N 0.895 120.717 119.800 0.036 0.000 2.010 14 Q HA 0.061 4.400 4.340 -0.001 0.000 0.215 14 Q C 1.766 177.797 176.000 0.053 0.000 0.984 14 Q CA 2.080 57.908 55.803 0.041 0.000 0.853 14 Q CB -0.380 28.376 28.738 0.031 0.000 0.922 14 Q HN 0.413 nan 8.270 nan 0.000 0.478 15 K N -0.065 120.361 120.400 0.045 0.000 2.147 15 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 15 K C 2.096 178.734 176.600 0.063 0.000 1.049 15 K CA 1.622 57.938 56.287 0.048 0.000 0.936 15 K CB -0.594 31.928 32.500 0.036 0.000 0.722 15 K HN 0.235 nan 8.250 nan 0.000 0.446 16 Q N 2.292 122.127 119.800 0.060 0.000 2.112 16 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 16 Q C 2.147 178.207 176.000 0.100 0.000 0.987 16 Q CA 2.368 58.212 55.803 0.068 0.000 0.858 16 Q CB -1.063 27.705 28.738 0.049 0.000 0.905 16 Q HN 0.803 nan 8.270 nan 0.000 0.420 17 I N -4.042 116.598 120.570 0.115 0.000 3.462 17 I HA 0.053 4.222 4.170 -0.001 0.000 0.290 17 I C 2.223 178.501 176.117 0.269 0.000 1.236 17 I CA 0.599 62.012 61.300 0.189 0.000 1.418 17 I CB 0.024 38.111 38.000 0.145 0.000 1.102 17 I HN 0.265 nan 8.210 nan 0.000 0.441 18 Q N 1.659 121.558 119.800 0.165 0.000 2.137 18 Q HA -0.084 4.256 4.340 -0.001 0.000 0.198 18 Q C 1.807 177.859 176.000 0.085 0.000 0.960 18 Q CA 1.251 57.127 55.803 0.122 0.000 0.847 18 Q CB 0.030 28.815 28.738 0.078 0.000 0.915 18 Q HN 0.642 nan 8.270 nan 0.000 0.448 19 E N 0.534 120.787 120.200 0.088 0.000 2.028 19 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 19 E C 2.086 178.741 176.600 0.092 0.000 0.988 19 E CA 0.870 57.312 56.400 0.070 0.000 0.799 19 E CB 0.009 29.750 29.700 0.068 0.000 0.755 19 E HN 0.275 nan 8.360 nan 0.000 0.447 20 M N 0.694 120.382 119.600 0.147 0.000 2.195 20 M HA -0.217 4.263 4.480 -0.001 0.000 0.260 20 M C 2.553 178.999 176.300 0.244 0.000 1.066 20 M CA 1.878 57.307 55.300 0.215 0.000 1.089 20 M CB -0.899 31.855 32.600 0.257 0.000 1.377 20 M HN 0.079 nan 8.290 nan 0.000 0.411 21 K N 0.495 120.965 120.400 0.117 0.000 1.980 21 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 21 K C 2.046 178.537 176.600 -0.182 0.000 1.043 21 K CA 1.936 58.042 56.287 -0.301 0.000 0.938 21 K CB -1.789 30.569 32.500 -0.236 0.000 0.724 21 K HN 0.497 nan 8.250 nan 0.000 0.438 22 E N 0.703 120.856 120.200 -0.078 0.000 2.284 22 E HA -0.012 4.337 4.350 -0.001 0.000 0.200 22 E C 2.315 178.892 176.600 -0.039 0.000 1.008 22 E CA 1.992 58.358 56.400 -0.056 0.000 0.829 22 E CB -1.067 28.620 29.700 -0.022 0.000 0.744 22 E HN 0.881 nan 8.360 nan 0.000 0.491 23 A N -0.789 122.022 122.820 -0.014 0.000 1.968 23 A HA 0.222 4.542 4.320 -0.001 0.000 0.217 23 A C 2.036 179.579 177.584 -0.067 0.000 1.169 23 A CA 1.185 53.215 52.037 -0.012 0.000 0.638 23 A CB -0.332 18.694 19.000 0.043 0.000 0.812 23 A HN 0.517 nan 8.150 nan 0.000 0.446 24 F N 2.003 121.815 119.950 -0.230 0.000 2.408 24 F HA -0.144 4.383 4.527 -0.001 0.000 0.300 24 F C 2.657 178.283 175.800 -0.290 0.000 1.090 24 F CA 0.898 58.681 58.000 -0.362 0.000 1.427 24 F CB -0.346 38.354 39.000 -0.500 0.000 1.070 24 F HN 0.369 nan 8.300 nan 0.000 0.549 25 S N 0.048 115.771 115.700 0.038 0.000 2.343 25 S HA -0.298 4.172 4.470 -0.001 0.000 0.219 25 S C 2.496 177.090 174.600 -0.009 0.000 1.033 25 S CA 2.305 60.493 58.200 -0.020 0.000 1.014 25 S CB -1.311 61.859 63.200 -0.050 0.000 0.915 25 S HN 0.355 nan 8.310 nan 0.000 0.435 26 M N 2.213 121.795 119.600 -0.031 0.000 2.352 26 M HA -0.003 4.477 4.480 -0.001 0.000 0.260 26 M C 2.627 178.891 176.300 -0.060 0.000 1.068 26 M CA 2.527 57.801 55.300 -0.044 0.000 1.082 26 M CB -2.309 30.261 32.600 -0.049 0.000 1.262 26 M HN 0.532 nan 8.290 nan 0.000 0.444 27 I N 0.399 120.896 120.570 -0.122 0.000 2.248 27 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 27 I C 1.134 177.196 176.117 -0.092 0.000 1.107 27 I CA 1.376 62.575 61.300 -0.169 0.000 1.373 27 I CB -0.679 37.072 38.000 -0.414 0.000 1.055 27 I HN 0.672 nan 8.210 nan 0.000 0.418 28 D N -0.068 120.322 120.400 -0.016 0.000 2.347 28 D HA 0.213 4.852 4.640 -0.001 0.000 0.235 28 D C 0.688 176.986 176.300 -0.003 0.000 1.149 28 D CA -0.027 53.998 54.000 0.041 0.000 0.850 28 D CB 1.303 42.195 40.800 0.153 0.000 1.061 28 D HN -0.154 nan 8.370 nan 0.000 0.487 29 V N 3.312 123.219 119.914 -0.010 0.000 2.436 29 V HA -0.077 4.042 4.120 -0.001 0.000 0.240 29 V C 1.571 177.651 176.094 -0.024 0.000 1.040 29 V CA 1.259 63.548 62.300 -0.019 0.000 1.052 29 V CB -0.416 31.398 31.823 -0.015 0.000 0.707 29 V HN 0.668 nan 8.190 nan 0.000 0.469 30 D N 0.714 121.106 120.400 -0.014 0.000 2.239 30 D HA -0.264 4.375 4.640 -0.001 0.000 0.202 30 D C 1.040 177.313 176.300 -0.046 0.000 0.993 30 D CA 0.769 54.758 54.000 -0.018 0.000 0.874 30 D CB -0.427 40.375 40.800 0.003 0.000 0.922 30 D HN 0.403 nan 8.370 nan 0.000 0.464 31 R N -0.022 120.438 120.500 -0.067 0.000 3.531 31 R HA -0.170 4.169 4.340 -0.001 0.000 0.280 31 R C -0.118 176.078 176.300 -0.174 0.000 1.130 31 R CA 1.010 57.037 56.100 -0.122 0.000 0.757 31 R CB -2.240 28.000 30.300 -0.099 0.000 1.218 31 R HN 0.598 nan 8.270 nan 0.000 0.454 32 D N -0.888 119.404 120.400 -0.179 0.000 2.333 32 D HA 0.067 4.707 4.640 -0.001 0.000 0.208 32 D C 1.290 177.219 176.300 -0.618 0.000 0.984 32 D CA 1.059 54.931 54.000 -0.213 0.000 0.873 32 D CB 0.190 40.986 40.800 -0.007 0.000 0.935 32 D HN 0.467 nan 8.370 nan 0.000 0.521 33 G N -1.095 107.304 108.800 -0.669 0.000 2.159 33 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.227 33 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.227 33 G C -0.275 173.896 174.900 -1.215 0.000 0.986 33 G CA 0.067 44.545 45.100 -1.037 0.000 0.651 33 G HN 0.262 nan 8.290 nan 0.000 0.523 34 F N -0.527 119.398 119.950 -0.041 0.000 2.578 34 F HA 0.627 5.153 4.527 -0.001 0.000 0.311 34 F C 0.157 176.031 175.800 0.122 0.000 1.094 34 F CA -1.586 56.457 58.000 0.071 0.000 0.923 34 F CB 2.157 41.176 39.000 0.032 0.000 1.230 34 F HN 0.149 nan 8.300 nan 0.000 0.450 35 V N 0.865 120.961 119.914 0.304 0.000 2.240 35 V HA 0.446 4.566 4.120 -0.001 0.000 0.265 35 V C -0.052 176.098 176.094 0.093 0.000 1.073 35 V CA -0.817 61.562 62.300 0.132 0.000 0.857 35 V CB -0.417 31.387 31.823 -0.032 0.000 1.114 35 V HN 0.728 nan 8.190 nan 0.000 0.469 36 S N 2.534 118.289 115.700 0.093 0.000 2.624 36 S HA 0.280 4.749 4.470 -0.001 0.000 0.263 36 S C 1.221 175.844 174.600 0.039 0.000 1.287 36 S CA -0.534 57.706 58.200 0.065 0.000 0.990 36 S CB 1.550 64.788 63.200 0.063 0.000 0.950 36 S HN 0.788 nan 8.310 nan 0.000 0.561 37 K N 0.898 121.318 120.400 0.033 0.000 2.001 37 K HA -0.191 4.129 4.320 -0.001 0.000 0.214 37 K C 1.197 177.808 176.600 0.020 0.000 1.050 37 K CA 1.842 58.144 56.287 0.024 0.000 0.934 37 K CB -0.314 32.199 32.500 0.022 0.000 0.718 37 K HN 0.575 nan 8.250 nan 0.000 0.443 38 E N 0.532 120.744 120.200 0.021 0.000 2.515 38 E HA -0.104 4.245 4.350 -0.001 0.000 0.201 38 E C 0.784 177.394 176.600 0.017 0.000 1.071 38 E CA 0.585 56.995 56.400 0.017 0.000 0.880 38 E CB 0.137 29.847 29.700 0.017 0.000 0.828 38 E HN 0.316 nan 8.360 nan 0.000 0.540 39 D N -0.963 119.450 120.400 0.021 0.000 2.417 39 D HA 0.143 4.783 4.640 -0.001 0.000 0.207 39 D C 1.225 177.525 176.300 0.001 0.000 1.075 39 D CA 0.229 54.239 54.000 0.018 0.000 0.851 39 D CB 0.526 41.349 40.800 0.039 0.000 0.976 39 D HN 0.186 nan 8.370 nan 0.000 0.505 40 I N 0.619 121.189 120.570 -0.000 0.000 3.325 40 I HA -0.023 4.147 4.170 -0.001 0.000 0.237 40 I C 2.602 178.717 176.117 -0.003 0.000 1.068 40 I CA 0.523 61.817 61.300 -0.010 0.000 1.511 40 I CB -0.296 37.702 38.000 -0.003 0.000 1.409 40 I HN -0.197 nan 8.210 nan 0.000 0.464 41 K N 1.410 121.813 120.400 0.004 0.000 2.525 41 K HA -0.176 4.143 4.320 -0.001 0.000 0.199 41 K C 1.745 178.347 176.600 0.003 0.000 1.047 41 K CA 1.830 58.120 56.287 0.006 0.000 0.930 41 K CB -1.481 31.024 32.500 0.009 0.000 0.763 41 K HN 0.582 nan 8.250 nan 0.000 0.492 42 A N 0.291 123.111 122.820 0.000 0.000 1.862 42 A HA 0.284 4.604 4.320 -0.001 0.000 0.211 42 A C 2.197 179.779 177.584 -0.004 0.000 1.220 42 A CA 1.022 53.059 52.037 -0.001 0.000 0.616 42 A CB -0.071 18.928 19.000 -0.001 0.000 0.878 42 A HN 0.693 nan 8.150 nan 0.000 0.453 43 I N -0.072 120.492 120.570 -0.009 0.000 3.083 43 I HA -0.053 4.116 4.170 -0.001 0.000 0.273 43 I C 2.107 178.220 176.117 -0.007 0.000 1.297 43 I CA 1.276 62.569 61.300 -0.012 0.000 1.452 43 I CB -0.439 37.547 38.000 -0.023 0.000 1.078 43 I HN 0.247 nan 8.210 nan 0.000 0.484 44 S N 1.157 116.855 115.700 -0.003 0.000 2.335 44 S HA -0.144 4.325 4.470 -0.001 0.000 0.216 44 S C 1.976 176.578 174.600 0.004 0.000 1.032 44 S CA 1.503 59.705 58.200 0.003 0.000 1.000 44 S CB -0.526 62.677 63.200 0.006 0.000 0.928 44 S HN 0.646 nan 8.310 nan 0.000 0.434 45 E N 0.910 121.112 120.200 0.003 0.000 2.405 45 E HA 0.103 4.453 4.350 -0.001 0.000 0.194 45 E C 1.427 178.027 176.600 0.001 0.000 1.149 45 E CA 0.306 56.708 56.400 0.003 0.000 0.933 45 E CB -0.566 29.136 29.700 0.003 0.000 1.028 45 E HN 0.543 nan 8.360 nan 0.000 0.487 46 Q N -0.974 118.826 119.800 0.000 0.000 2.316 46 Q HA 0.281 4.620 4.340 -0.001 0.000 0.235 46 Q C 1.132 177.132 176.000 -0.001 0.000 0.863 46 Q CA 0.184 55.986 55.803 -0.002 0.000 0.939 46 Q CB 0.658 29.393 28.738 -0.005 0.000 1.108 46 Q HN 0.577 nan 8.270 nan 0.000 0.522 47 L N -0.600 120.624 121.223 0.002 0.000 3.298 47 L HA 0.348 4.688 4.340 -0.001 0.000 0.296 47 L C 0.511 177.385 176.870 0.006 0.000 1.237 47 L CA 0.313 55.156 54.840 0.004 0.000 1.038 47 L CB 1.313 43.374 42.059 0.004 0.000 1.423 47 L HN 0.248 nan 8.230 nan 0.000 0.605 48 G N -0.094 108.709 108.800 0.006 0.000 2.350 48 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.085 48 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.085 48 G C -1.320 173.584 174.900 0.007 0.000 1.159 48 G CA -0.711 44.393 45.100 0.007 0.000 1.146 48 G HN -0.095 nan 8.290 nan 0.000 0.449 49 R N 1.208 121.714 120.500 0.009 0.000 2.486 49 R HA 0.794 5.133 4.340 -0.001 0.000 0.286 49 R C 0.406 176.712 176.300 0.010 0.000 0.999 49 R CA 0.363 56.469 56.100 0.009 0.000 0.993 49 R CB 0.971 31.276 30.300 0.009 0.000 1.084 49 R HN 1.011 nan 8.270 nan 0.000 0.487 50 A N 5.006 127.832 122.820 0.009 0.000 2.252 50 A HA 0.660 4.979 4.320 -0.001 0.000 0.305 50 A C -1.995 175.596 177.584 0.012 0.000 1.097 50 A CA -1.178 50.865 52.037 0.010 0.000 0.849 50 A CB 0.240 19.245 19.000 0.008 0.000 1.142 50 A HN 0.585 nan 8.150 nan 0.000 0.499 51 P HA 0.305 nan 4.420 nan 0.000 0.333 51 P C -0.996 176.312 177.300 0.012 0.000 1.315 51 P CA -0.080 63.028 63.100 0.014 0.000 0.746 51 P CB 0.300 32.011 31.700 0.018 0.000 1.575 52 D N -1.918 118.490 120.400 0.012 0.000 2.268 52 D HA 0.060 4.699 4.640 -0.001 0.000 0.249 52 D C 1.061 177.368 176.300 0.012 0.000 1.008 52 D CA -0.553 53.453 54.000 0.011 0.000 0.939 52 D CB 0.785 41.591 40.800 0.010 0.000 1.170 52 D HN 0.287 nan 8.370 nan 0.000 0.468 53 D N 2.096 122.502 120.400 0.011 0.000 2.137 53 D HA -0.290 4.350 4.640 -0.001 0.000 0.193 53 D C 1.462 177.770 176.300 0.013 0.000 0.993 53 D CA 1.069 55.076 54.000 0.012 0.000 0.846 53 D CB -0.302 40.504 40.800 0.010 0.000 0.990 53 D HN 0.308 nan 8.370 nan 0.000 0.448 54 K N 1.292 121.699 120.400 0.012 0.000 2.059 54 K HA -0.229 4.091 4.320 -0.001 0.000 0.212 54 K C 2.190 178.799 176.600 0.015 0.000 1.050 54 K CA 1.764 58.058 56.287 0.012 0.000 0.927 54 K CB -0.485 32.021 32.500 0.010 0.000 0.714 54 K HN 0.336 nan 8.250 nan 0.000 0.447 55 E N -0.111 120.098 120.200 0.015 0.000 2.065 55 E HA -0.242 4.107 4.350 -0.001 0.000 0.201 55 E C 2.025 178.638 176.600 0.023 0.000 1.016 55 E CA 1.909 58.320 56.400 0.018 0.000 0.818 55 E CB -0.282 29.428 29.700 0.017 0.000 0.749 55 E HN 0.233 nan 8.360 nan 0.000 0.453 56 L N 0.488 121.724 121.223 0.022 0.000 1.951 56 L HA -0.297 4.042 4.340 -0.001 0.000 0.222 56 L C 2.939 179.825 176.870 0.028 0.000 1.078 56 L CA 2.165 57.020 54.840 0.025 0.000 0.778 56 L CB -1.436 40.636 42.059 0.020 0.000 0.893 56 L HN 0.333 nan 8.230 nan 0.000 0.436 57 T N -1.745 112.823 114.554 0.023 0.000 2.665 57 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 57 T C 1.895 176.610 174.700 0.026 0.000 1.035 57 T CA 1.204 63.318 62.100 0.023 0.000 1.151 57 T CB -0.833 68.045 68.868 0.018 0.000 0.862 57 T HN 0.376 nan 8.240 nan 0.000 0.438 58 A N 1.088 123.922 122.820 0.023 0.000 2.131 58 A HA 0.105 4.425 4.320 -0.001 0.000 0.220 58 A C 2.337 179.940 177.584 0.032 0.000 1.158 58 A CA 1.521 53.572 52.037 0.024 0.000 0.665 58 A CB -0.903 18.108 19.000 0.019 0.000 0.795 58 A HN 0.639 nan 8.150 nan 0.000 0.460 59 M N -1.801 117.823 119.600 0.040 0.000 2.501 59 M HA 0.121 4.600 4.480 -0.001 0.000 0.261 59 M C 1.362 177.701 176.300 0.065 0.000 1.129 59 M CA 0.419 55.753 55.300 0.056 0.000 1.126 59 M CB 0.114 32.750 32.600 0.061 0.000 1.359 59 M HN 0.285 nan 8.290 nan 0.000 0.471 60 L N 0.185 121.439 121.223 0.053 0.000 2.270 60 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 60 L C 2.073 178.972 176.870 0.048 0.000 1.104 60 L CA 1.547 56.420 54.840 0.054 0.000 0.804 60 L CB -0.527 41.558 42.059 0.043 0.000 0.937 60 L HN 0.134 nan 8.230 nan 0.000 0.450 61 K N -0.307 120.117 120.400 0.039 0.000 2.211 61 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 61 K C 1.674 178.296 176.600 0.037 0.000 1.050 61 K CA 0.885 57.191 56.287 0.032 0.000 0.945 61 K CB 0.014 32.528 32.500 0.024 0.000 0.732 61 K HN 0.379 nan 8.250 nan 0.000 0.451 62 E N 0.149 120.377 120.200 0.046 0.000 2.418 62 E HA -0.060 4.289 4.350 -0.001 0.000 0.197 62 E C -0.032 176.610 176.600 0.069 0.000 1.026 62 E CA 0.078 56.510 56.400 0.053 0.000 0.862 62 E CB 0.244 29.981 29.700 0.061 0.000 0.799 62 E HN 0.164 nan 8.360 nan 0.000 0.518 63 A N 1.682 124.546 122.820 0.074 0.000 2.838 63 A HA 0.274 4.593 4.320 -0.001 0.000 0.337 63 A C -1.944 175.675 177.584 0.058 0.000 1.383 63 A CA -1.436 50.652 52.037 0.085 0.000 0.985 63 A CB 0.242 19.304 19.000 0.103 0.000 1.157 63 A HN -0.091 nan 8.150 nan 0.000 0.497 64 P HA -0.159 nan 4.420 nan 0.000 0.217 64 P C 1.018 178.335 177.300 0.028 0.000 1.158 64 P CA 1.999 65.118 63.100 0.032 0.000 0.887 64 P CB 0.195 31.911 31.700 0.027 0.000 0.792 65 G N -1.080 107.741 108.800 0.035 0.000 2.441 65 G HA2 0.522 4.481 3.960 -0.001 0.000 0.334 65 G HA3 0.522 4.481 3.960 -0.001 0.000 0.334 65 G C -2.824 172.101 174.900 0.041 0.000 1.161 65 G CA -1.682 43.434 45.100 0.027 0.000 0.935 65 G HN -0.077 nan 8.290 nan 0.000 0.488 66 P HA 0.021 nan 4.420 nan 0.000 0.270 66 P C 0.077 177.420 177.300 0.072 0.000 1.221 66 P CA -0.531 62.579 63.100 0.015 0.000 0.788 66 P CB 0.488 32.153 31.700 -0.059 0.000 0.904 67 L N 1.342 122.633 121.223 0.112 0.000 2.752 67 L HA 0.036 4.376 4.340 -0.001 0.000 0.251 67 L C 1.006 178.140 176.870 0.440 0.000 1.436 67 L CA 0.811 55.798 54.840 0.245 0.000 1.181 67 L CB -2.946 39.252 42.059 0.232 0.000 1.414 67 L HN 0.475 nan 8.230 nan 0.000 0.448 68 N N -2.330 116.626 118.700 0.426 0.000 2.577 68 N HA 0.306 5.045 4.740 -0.001 0.000 0.285 68 N C 0.700 176.579 175.510 0.616 0.000 1.309 68 N CA -0.927 52.418 53.050 0.492 0.000 0.798 68 N CB 0.441 39.180 38.487 0.420 0.000 1.463 68 N HN -0.096 nan 8.380 nan 0.000 0.518 69 F N 0.256 120.411 119.950 0.342 0.000 2.236 69 F HA -0.105 4.421 4.527 -0.001 0.000 0.302 69 F C 1.535 177.587 175.800 0.422 0.000 1.073 69 F CA 1.485 59.820 58.000 0.558 0.000 1.336 69 F CB -0.510 38.590 39.000 0.166 0.000 1.040 69 F HN 0.609 nan 8.300 nan 0.000 0.507 70 T N -0.450 114.197 114.554 0.156 0.000 3.044 70 T HA 0.012 4.362 4.350 -0.001 0.000 0.250 70 T C 1.614 176.347 174.700 0.055 0.000 1.081 70 T CA 0.728 62.797 62.100 -0.051 0.000 1.040 70 T CB 0.070 68.907 68.868 -0.051 0.000 0.962 70 T HN 0.320 nan 8.240 nan 0.000 0.506 71 M N -0.043 119.664 119.600 0.178 0.000 2.501 71 M HA 0.325 4.805 4.480 -0.001 0.000 0.261 71 M C 1.289 177.714 176.300 0.208 0.000 1.129 71 M CA 0.771 56.164 55.300 0.155 0.000 1.126 71 M CB -0.263 32.436 32.600 0.165 0.000 1.359 71 M HN 0.161 nan 8.290 nan 0.000 0.471 72 F N 0.827 120.833 119.950 0.094 0.000 2.025 72 F HA -0.005 4.521 4.527 -0.001 0.000 0.291 72 F C 1.743 177.542 175.800 -0.002 0.000 1.150 72 F CA 1.682 59.711 58.000 0.047 0.000 1.166 72 F CB -1.111 37.959 39.000 0.118 0.000 0.995 72 F HN 0.151 nan 8.300 nan 0.000 0.474 73 L N 0.393 121.510 121.223 -0.177 0.000 2.283 73 L HA -0.272 4.068 4.340 -0.001 0.000 0.217 73 L C 2.182 178.948 176.870 -0.173 0.000 1.104 73 L CA 2.013 56.641 54.840 -0.354 0.000 0.772 73 L CB -0.966 40.833 42.059 -0.434 0.000 0.899 73 L HN 0.299 nan 8.230 nan 0.000 0.439 74 S N -0.029 115.623 115.700 -0.080 0.000 2.343 74 S HA -0.137 4.333 4.470 -0.001 0.000 0.212 74 S C 1.905 176.511 174.600 0.010 0.000 1.033 74 S CA 1.455 59.641 58.200 -0.025 0.000 1.004 74 S CB -0.571 62.634 63.200 0.008 0.000 0.977 74 S HN 0.680 nan 8.310 nan 0.000 0.427 75 I N -0.774 119.827 120.570 0.052 0.000 2.300 75 I HA -0.211 3.959 4.170 -0.001 0.000 0.252 75 I C 2.033 178.200 176.117 0.084 0.000 1.119 75 I CA 1.625 62.970 61.300 0.074 0.000 1.384 75 I CB -0.613 37.461 38.000 0.123 0.000 1.062 75 I HN 0.071 nan 8.210 nan 0.000 0.426 76 F N 2.172 122.005 119.950 -0.194 0.000 2.022 76 F HA -0.117 4.409 4.527 -0.001 0.000 0.293 76 F C 2.885 178.592 175.800 -0.156 0.000 1.142 76 F CA 1.820 59.685 58.000 -0.224 0.000 1.177 76 F CB -0.970 37.782 39.000 -0.413 0.000 0.982 76 F HN -0.031 nan 8.300 nan 0.000 0.473 77 S N -0.624 115.098 115.700 0.036 0.000 2.461 77 S HA -0.239 4.231 4.470 -0.001 0.000 0.246 77 S C 0.987 175.563 174.600 -0.039 0.000 1.007 77 S CA 1.364 59.552 58.200 -0.020 0.000 0.976 77 S CB -0.656 62.528 63.200 -0.027 0.000 0.763 77 S HN 0.291 nan 8.310 nan 0.000 0.508 78 D N 0.396 120.774 120.400 -0.037 0.000 2.395 78 D HA 0.114 4.753 4.640 -0.001 0.000 0.250 78 D C 1.314 177.575 176.300 -0.066 0.000 1.203 78 D CA 0.517 54.492 54.000 -0.041 0.000 0.872 78 D CB 0.200 40.986 40.800 -0.023 0.000 0.941 78 D HN 0.360 nan 8.370 nan 0.000 0.504 79 K N -1.049 119.297 120.400 -0.091 0.000 2.735 79 K HA 0.169 4.489 4.320 -0.001 0.000 0.197 79 K C 1.049 177.594 176.600 -0.092 0.000 1.468 79 K CA -0.041 56.182 56.287 -0.107 0.000 1.109 79 K CB 0.308 32.708 32.500 -0.167 0.000 1.732 79 K HN 0.021 nan 8.250 nan 0.000 0.541 80 L N 3.142 124.307 121.223 -0.095 0.000 2.949 80 L HA 0.047 4.386 4.340 -0.001 0.000 0.263 80 L C 1.444 178.282 176.870 -0.053 0.000 1.190 80 L CA 0.044 54.840 54.840 -0.074 0.000 1.022 80 L CB -1.390 40.627 42.059 -0.069 0.000 1.313 80 L HN 0.170 nan 8.230 nan 0.000 0.413 81 S N 0.269 115.938 115.700 -0.051 0.000 2.310 81 S HA 0.055 4.524 4.470 -0.001 0.000 0.176 81 S C 1.481 176.060 174.600 -0.036 0.000 1.002 81 S CA 0.375 58.552 58.200 -0.039 0.000 1.105 81 S CB -0.956 62.222 63.200 -0.037 0.000 0.852 81 S HN 0.354 nan 8.310 nan 0.000 0.475 82 G N 2.973 111.752 108.800 -0.035 0.000 2.819 82 G HA2 0.402 4.362 3.960 -0.001 0.000 0.272 82 G HA3 0.402 4.362 3.960 -0.001 0.000 0.272 82 G C 0.032 174.912 174.900 -0.034 0.000 0.701 82 G CA 0.422 45.503 45.100 -0.031 0.000 2.095 82 G HN 0.906 nan 8.290 nan 0.000 0.577 83 T N -1.899 112.634 114.554 -0.035 0.000 2.956 83 T HA 0.469 4.818 4.350 -0.001 0.000 0.312 83 T C -0.834 173.843 174.700 -0.038 0.000 1.151 83 T CA -0.969 61.108 62.100 -0.039 0.000 1.024 83 T CB 2.645 71.486 68.868 -0.047 0.000 1.140 83 T HN 0.002 nan 8.240 nan 0.000 0.473 84 D N 1.480 121.855 120.400 -0.042 0.000 2.414 84 D HA 0.509 5.148 4.640 -0.001 0.000 0.259 84 D C 0.955 177.233 176.300 -0.037 0.000 1.269 84 D CA -0.367 53.609 54.000 -0.039 0.000 1.028 84 D CB 0.523 41.295 40.800 -0.047 0.000 1.093 84 D HN 0.634 nan 8.370 nan 0.000 0.545 85 S N -0.483 115.199 115.700 -0.030 0.000 2.549 85 S HA 0.048 4.518 4.470 -0.001 0.000 0.260 85 S C 1.245 175.829 174.600 -0.026 0.000 1.217 85 S CA -0.557 57.629 58.200 -0.023 0.000 1.001 85 S CB 0.539 63.731 63.200 -0.013 0.000 1.059 85 S HN 0.535 nan 8.310 nan 0.000 0.537 86 E N -0.119 120.073 120.200 -0.014 0.000 2.162 86 E HA -0.012 4.337 4.350 -0.001 0.000 0.193 86 E C 1.254 177.862 176.600 0.013 0.000 0.953 86 E CA 0.122 56.518 56.400 -0.008 0.000 0.849 86 E CB 0.047 29.746 29.700 -0.002 0.000 0.810 86 E HN 0.358 nan 8.360 nan 0.000 0.470 87 E N 0.020 120.232 120.200 0.019 0.000 2.347 87 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 87 E C 1.791 178.408 176.600 0.029 0.000 1.008 87 E CA 1.040 57.463 56.400 0.037 0.000 0.852 87 E CB -0.233 29.487 29.700 0.033 0.000 0.783 87 E HN 0.243 nan 8.360 nan 0.000 0.505 88 T N -1.511 113.045 114.554 0.003 0.000 3.129 88 T HA 0.126 4.475 4.350 -0.001 0.000 0.251 88 T C 1.593 176.266 174.700 -0.046 0.000 1.117 88 T CA 0.168 62.260 62.100 -0.013 0.000 1.034 88 T CB -0.022 68.834 68.868 -0.020 0.000 0.968 88 T HN 0.056 nan 8.240 nan 0.000 0.526 89 I N -0.386 120.154 120.570 -0.049 0.000 3.300 89 I HA 0.322 4.492 4.170 -0.001 0.000 0.279 89 I C 2.361 178.454 176.117 -0.040 0.000 1.172 89 I CA -0.132 61.086 61.300 -0.138 0.000 1.431 89 I CB -0.125 37.788 38.000 -0.145 0.000 1.240 89 I HN 0.020 nan 8.210 nan 0.000 0.453 90 R N 1.676 122.242 120.500 0.110 0.000 2.362 90 R HA -0.005 4.335 4.340 -0.001 0.000 0.204 90 R C 0.609 177.068 176.300 0.265 0.000 1.088 90 R CA 0.812 57.081 56.100 0.281 0.000 1.121 90 R CB -0.374 30.044 30.300 0.198 0.000 0.954 90 R HN 0.526 nan 8.270 nan 0.000 0.478 91 N N -1.870 116.915 118.700 0.142 0.000 2.249 91 N HA 0.061 4.801 4.740 -0.001 0.000 0.239 91 N C 1.089 176.640 175.510 0.070 0.000 1.185 91 N CA 0.406 53.528 53.050 0.120 0.000 0.825 91 N CB 0.251 38.783 38.487 0.075 0.000 1.372 91 N HN 0.124 nan 8.380 nan 0.000 0.472 92 A N 0.865 123.674 122.820 -0.019 0.000 2.024 92 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 92 A C 1.450 179.030 177.584 -0.007 0.000 1.164 92 A CA 1.242 53.246 52.037 -0.056 0.000 0.643 92 A CB -0.519 18.364 19.000 -0.195 0.000 0.806 92 A HN 0.154 nan 8.150 nan 0.000 0.451 93 F N -0.315 119.582 119.950 -0.087 0.000 2.049 93 F HA 0.144 4.670 4.527 -0.001 0.000 0.288 93 F C 2.808 178.450 175.800 -0.263 0.000 1.141 93 F CA 0.300 58.096 58.000 -0.340 0.000 1.165 93 F CB -1.322 37.329 39.000 -0.582 0.000 1.012 93 F HN 0.238 nan 8.300 nan 0.000 0.475 94 A N 0.064 122.829 122.820 -0.091 0.000 2.110 94 A HA -0.354 3.965 4.320 -0.001 0.000 0.226 94 A C 2.170 179.803 177.584 0.082 0.000 1.218 94 A CA 2.359 54.398 52.037 0.004 0.000 0.689 94 A CB -1.238 17.857 19.000 0.158 0.000 0.824 94 A HN 0.492 nan 8.150 nan 0.000 0.496 95 M N -2.164 117.532 119.600 0.160 0.000 2.629 95 M HA -0.057 4.423 4.480 -0.001 0.000 0.257 95 M C 0.056 176.254 176.300 -0.171 0.000 1.071 95 M CA 0.988 56.291 55.300 0.005 0.000 1.077 95 M CB -0.120 32.437 32.600 -0.072 0.000 1.423 95 M HN 0.496 nan 8.290 nan 0.000 0.508 96 F N -1.786 118.116 119.950 -0.080 0.000 2.764 96 F HA 0.187 4.714 4.527 -0.001 0.000 0.310 96 F C 0.427 176.236 175.800 0.015 0.000 1.124 96 F CA -0.812 57.167 58.000 -0.035 0.000 1.252 96 F CB 0.027 38.911 39.000 -0.193 0.000 1.010 96 F HN -0.042 nan 8.300 nan 0.000 0.518 97 D N 0.180 120.667 120.400 0.145 0.000 2.957 97 D HA 0.041 4.681 4.640 -0.001 0.000 0.352 97 D C 1.508 177.882 176.300 0.123 0.000 1.352 97 D CA 0.083 54.173 54.000 0.151 0.000 0.831 97 D CB 0.273 41.169 40.800 0.160 0.000 1.147 97 D HN 0.082 nan 8.370 nan 0.000 0.467 98 E N 0.010 120.266 120.200 0.092 0.000 2.217 98 E HA -0.360 3.989 4.350 -0.001 0.000 0.219 98 E C 1.216 177.852 176.600 0.060 0.000 1.070 98 E CA 1.232 57.664 56.400 0.053 0.000 0.889 98 E CB -0.499 29.220 29.700 0.031 0.000 0.768 98 E HN 0.385 nan 8.360 nan 0.000 0.465 99 Q N 1.440 121.283 119.800 0.072 0.000 2.282 99 Q HA -0.007 4.332 4.340 -0.001 0.000 0.205 99 Q C -0.874 175.173 176.000 0.079 0.000 0.915 99 Q CA 0.345 56.186 55.803 0.063 0.000 0.949 99 Q CB -0.664 28.106 28.738 0.053 0.000 1.035 99 Q HN 0.375 nan 8.270 nan 0.000 0.484 100 E N -1.108 119.155 120.200 0.105 0.000 2.393 100 E HA -0.243 4.106 4.350 -0.001 0.000 0.169 100 E C -0.032 176.640 176.600 0.120 0.000 1.591 100 E CA 0.754 57.229 56.400 0.126 0.000 0.661 100 E CB -2.145 27.612 29.700 0.095 0.000 1.097 100 E HN 0.529 nan 8.360 nan 0.000 0.356 101 T N -2.347 112.297 114.554 0.151 0.000 3.001 101 T HA 0.154 4.503 4.350 -0.001 0.000 0.251 101 T C 0.691 175.458 174.700 0.111 0.000 1.040 101 T CA 0.025 62.197 62.100 0.119 0.000 0.985 101 T CB 0.243 69.186 68.868 0.126 0.000 1.011 101 T HN 0.219 nan 8.240 nan 0.000 0.509 102 K N 0.070 120.577 120.400 0.178 0.000 3.230 102 K HA -0.093 4.226 4.320 -0.001 0.000 0.285 102 K C -0.533 175.989 176.600 -0.129 0.000 1.196 102 K CA 0.830 57.115 56.287 -0.003 0.000 0.838 102 K CB -2.122 30.332 32.500 -0.077 0.000 1.262 102 K HN 0.635 nan 8.250 nan 0.000 0.492 103 K N -0.801 119.756 120.400 0.261 0.000 2.610 103 K HA 0.516 4.835 4.320 -0.001 0.000 0.278 103 K C -0.923 175.870 176.600 0.322 0.000 0.964 103 K CA -0.806 55.636 56.287 0.258 0.000 0.859 103 K CB 1.752 34.317 32.500 0.108 0.000 1.434 103 K HN -0.024 nan 8.250 nan 0.000 0.410 104 L N 0.706 122.087 121.223 0.263 0.000 2.271 104 L HA 0.513 4.853 4.340 -0.001 0.000 0.265 104 L C -0.172 176.788 176.870 0.149 0.000 1.013 104 L CA -1.197 53.728 54.840 0.141 0.000 0.820 104 L CB 1.353 43.321 42.059 -0.151 0.000 1.352 104 L HN 0.590 nan 8.230 nan 0.000 0.443 105 N N 1.271 120.093 118.700 0.204 0.000 2.408 105 N HA 0.021 4.761 4.740 -0.001 0.000 0.257 105 N C 0.762 176.330 175.510 0.096 0.000 1.064 105 N CA -0.228 52.912 53.050 0.149 0.000 0.952 105 N CB 1.292 39.865 38.487 0.145 0.000 1.093 105 N HN 0.651 nan 8.380 nan 0.000 0.490 106 I N 3.717 124.325 120.570 0.063 0.000 2.597 106 I HA -0.205 3.964 4.170 -0.001 0.000 0.262 106 I C 1.238 177.313 176.117 -0.070 0.000 1.194 106 I CA 1.681 62.985 61.300 0.006 0.000 1.437 106 I CB -0.008 37.989 38.000 -0.006 0.000 1.096 106 I HN 0.594 nan 8.210 nan 0.000 0.451 107 E N -1.713 118.478 120.200 -0.015 0.000 2.476 107 E HA -0.040 4.310 4.350 -0.001 0.000 0.199 107 E C 1.341 177.972 176.600 0.051 0.000 1.021 107 E CA 0.080 56.465 56.400 -0.026 0.000 0.907 107 E CB -0.148 29.539 29.700 -0.021 0.000 0.974 107 E HN 0.577 nan 8.360 nan 0.000 0.489 108 Y N 0.685 120.929 120.300 -0.095 0.000 2.201 108 Y HA -0.037 4.513 4.550 -0.000 0.000 0.274 108 Y C 1.965 177.786 175.900 -0.131 0.000 1.085 108 Y CA 1.269 59.317 58.100 -0.087 0.000 1.079 108 Y CB -1.121 37.297 38.460 -0.070 0.000 1.017 108 Y HN 0.118 nan 8.280 nan 0.000 0.480 109 I N 1.412 121.807 120.570 -0.292 0.000 2.118 109 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 109 I C 2.407 178.368 176.117 -0.261 0.000 1.070 109 I CA 2.519 63.491 61.300 -0.546 0.000 1.327 109 I CB -0.872 36.652 38.000 -0.792 0.000 1.034 109 I HN 0.337 nan 8.210 nan 0.000 0.405 110 K N 0.189 120.498 120.400 -0.152 0.000 2.074 110 K HA -0.307 4.013 4.320 -0.001 0.000 0.209 110 K C 2.092 178.667 176.600 -0.041 0.000 1.048 110 K CA 2.092 58.337 56.287 -0.069 0.000 0.926 110 K CB -0.498 31.825 32.500 -0.295 0.000 0.713 110 K HN 0.599 nan 8.250 nan 0.000 0.444 111 D N 0.538 120.927 120.400 -0.019 0.000 2.116 111 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 111 D C 1.838 178.144 176.300 0.010 0.000 0.998 111 D CA 1.290 55.302 54.000 0.021 0.000 0.836 111 D CB -0.136 40.714 40.800 0.082 0.000 0.951 111 D HN 0.256 nan 8.370 nan 0.000 0.449 112 L N -0.006 121.203 121.223 -0.023 0.000 1.934 112 L HA -0.232 4.108 4.340 -0.001 0.000 0.227 112 L C 2.695 179.505 176.870 -0.100 0.000 1.084 112 L CA 1.274 56.068 54.840 -0.077 0.000 0.790 112 L CB -0.800 41.120 42.059 -0.232 0.000 0.896 112 L HN 0.130 nan 8.230 nan 0.000 0.437 113 L N -0.720 120.391 121.223 -0.186 0.000 2.563 113 L HA -0.240 4.100 4.340 -0.001 0.000 0.230 113 L C 2.144 178.978 176.870 -0.061 0.000 1.162 113 L CA 1.135 55.811 54.840 -0.274 0.000 0.812 113 L CB -0.491 41.249 42.059 -0.533 0.000 0.935 113 L HN 0.475 nan 8.230 nan 0.000 0.451 114 E N -1.064 119.148 120.200 0.020 0.000 2.508 114 E HA 0.009 4.359 4.350 -0.001 0.000 0.217 114 E C 1.336 177.976 176.600 0.067 0.000 0.896 114 E CA -0.075 56.379 56.400 0.089 0.000 1.118 114 E CB 0.518 30.280 29.700 0.103 0.000 1.133 114 E HN 0.520 nan 8.360 nan 0.000 0.526 115 N N -0.293 118.432 118.700 0.042 0.000 2.463 115 N HA 0.116 4.855 4.740 -0.001 0.000 0.183 115 N C -0.080 175.452 175.510 0.037 0.000 1.064 115 N CA 0.442 53.514 53.050 0.038 0.000 0.879 115 N CB 0.815 39.321 38.487 0.031 0.000 1.148 115 N HN 0.040 nan 8.380 nan 0.000 0.451 116 M N -0.223 119.397 119.600 0.033 0.000 2.327 116 M HA 0.491 4.970 4.480 -0.001 0.000 0.298 116 M C 0.403 176.717 176.300 0.023 0.000 1.065 116 M CA -0.199 55.121 55.300 0.033 0.000 0.916 116 M CB 2.733 35.359 32.600 0.042 0.000 1.630 116 M HN 0.309 nan 8.290 nan 0.000 0.442 117 G N 1.475 110.295 108.800 0.033 0.000 2.408 117 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.204 117 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.204 117 G C -1.388 173.543 174.900 0.051 0.000 1.186 117 G CA -0.889 44.231 45.100 0.033 0.000 1.139 117 G HN 0.580 nan 8.290 nan 0.000 0.563 118 D N 2.701 123.142 120.400 0.069 0.000 2.441 118 D HA 0.249 4.889 4.640 -0.001 0.000 0.221 118 D C 0.383 176.783 176.300 0.166 0.000 1.156 118 D CA -0.109 53.953 54.000 0.102 0.000 0.896 118 D CB -0.416 40.448 40.800 0.107 0.000 1.028 118 D HN 0.438 nan 8.370 nan 0.000 0.509 119 N N 3.161 121.938 118.700 0.128 0.000 2.328 119 N HA -0.100 4.640 4.740 -0.001 0.000 0.290 119 N C 0.436 176.085 175.510 0.231 0.000 1.355 119 N CA -0.223 52.916 53.050 0.149 0.000 1.009 119 N CB 0.084 38.626 38.487 0.091 0.000 1.426 119 N HN 0.210 nan 8.380 nan 0.000 0.488 120 F N 2.297 122.257 119.950 0.018 0.000 2.646 120 F HA -0.063 4.464 4.527 -0.001 0.000 0.313 120 F C 1.251 177.068 175.800 0.029 0.000 1.256 120 F CA -0.205 57.808 58.000 0.022 0.000 1.354 120 F CB 0.193 39.212 39.000 0.032 0.000 1.159 120 F HN 0.518 nan 8.300 nan 0.000 0.589 121 N N -1.392 117.388 118.700 0.133 0.000 2.229 121 N HA 0.450 5.190 4.740 -0.001 0.000 0.298 121 N C 0.063 175.634 175.510 0.102 0.000 1.114 121 N CA -0.187 52.912 53.050 0.082 0.000 0.776 121 N CB 1.331 39.823 38.487 0.009 0.000 1.501 121 N HN 0.429 nan 8.380 nan 0.000 0.474 122 K N 0.915 121.373 120.400 0.097 0.000 2.030 122 K HA -0.294 4.026 4.320 -0.001 0.000 0.222 122 K C 1.145 177.799 176.600 0.090 0.000 1.056 122 K CA 2.576 58.924 56.287 0.101 0.000 0.957 122 K CB -2.008 30.532 32.500 0.068 0.000 0.727 122 K HN 0.845 nan 8.250 nan 0.000 0.452 123 D N 0.142 120.570 120.400 0.047 0.000 2.157 123 D HA -0.214 4.425 4.640 -0.001 0.000 0.191 123 D C 1.957 178.271 176.300 0.024 0.000 1.004 123 D CA 1.836 55.853 54.000 0.028 0.000 0.854 123 D CB -0.165 40.636 40.800 0.002 0.000 0.936 123 D HN 0.751 nan 8.370 nan 0.000 0.446 124 E N -0.039 120.155 120.200 -0.010 0.000 2.106 124 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 124 E C 2.364 179.023 176.600 0.097 0.000 0.984 124 E CA 0.670 57.026 56.400 -0.074 0.000 0.806 124 E CB 0.011 29.500 29.700 -0.353 0.000 0.750 124 E HN 0.306 nan 8.360 nan 0.000 0.458 125 M N 0.099 119.844 119.600 0.241 0.000 2.123 125 M HA -0.085 4.395 4.480 -0.001 0.000 0.263 125 M C 2.478 178.999 176.300 0.368 0.000 1.069 125 M CA 1.113 56.649 55.300 0.393 0.000 1.133 125 M CB -0.634 32.255 32.600 0.482 0.000 1.356 125 M HN 0.020 nan 8.290 nan 0.000 0.415 126 R N 0.897 121.552 120.500 0.258 0.000 2.103 126 R HA -0.188 4.151 4.340 -0.001 0.000 0.242 126 R C 2.268 178.669 176.300 0.168 0.000 1.142 126 R CA 2.702 58.925 56.100 0.205 0.000 0.960 126 R CB -0.261 30.112 30.300 0.121 0.000 0.858 126 R HN 0.343 nan 8.270 nan 0.000 0.439 127 M N -0.960 118.711 119.600 0.118 0.000 2.492 127 M HA 0.042 4.522 4.480 -0.001 0.000 0.262 127 M C 2.058 178.407 176.300 0.082 0.000 1.090 127 M CA 2.097 57.445 55.300 0.080 0.000 1.110 127 M CB -0.922 31.703 32.600 0.041 0.000 1.407 127 M HN 0.315 nan 8.290 nan 0.000 0.470 128 T N -0.307 114.292 114.554 0.075 0.000 2.852 128 T HA 0.106 4.455 4.350 -0.001 0.000 0.256 128 T C 1.218 175.833 174.700 -0.142 0.000 1.038 128 T CA 1.406 63.476 62.100 -0.049 0.000 1.141 128 T CB -0.342 68.384 68.868 -0.237 0.000 0.869 128 T HN 0.678 nan 8.240 nan 0.000 0.439 129 F N 1.224 121.228 119.950 0.090 0.000 2.776 129 F HA 0.382 4.908 4.527 -0.001 0.000 0.300 129 F C 2.012 177.829 175.800 0.029 0.000 1.116 129 F CA -0.269 57.749 58.000 0.030 0.000 1.375 129 F CB -0.163 38.852 39.000 0.025 0.000 1.109 129 F HN -0.033 nan 8.300 nan 0.000 0.585 130 K N 1.467 121.993 120.400 0.210 0.000 2.374 130 K HA -0.239 4.081 4.320 -0.001 0.000 0.202 130 K C 1.273 177.933 176.600 0.099 0.000 1.044 130 K CA 1.907 58.274 56.287 0.133 0.000 0.933 130 K CB 0.046 32.606 32.500 0.100 0.000 0.745 130 K HN 0.470 nan 8.250 nan 0.000 0.474 131 E N -1.072 119.190 120.200 0.103 0.000 2.712 131 E HA 0.310 4.660 4.350 -0.001 0.000 0.221 131 E C -0.087 176.547 176.600 0.058 0.000 0.943 131 E CA 0.299 56.742 56.400 0.071 0.000 1.259 131 E CB 0.165 29.904 29.700 0.065 0.000 1.167 131 E HN 0.437 nan 8.360 nan 0.000 0.569 132 A N 1.816 124.670 122.820 0.057 0.000 2.561 132 A HA 0.447 4.766 4.320 -0.001 0.000 0.234 132 A C -1.694 175.813 177.584 -0.129 0.000 1.055 132 A CA -0.189 51.800 52.037 -0.080 0.000 0.756 132 A CB -0.109 18.808 19.000 -0.139 0.000 0.986 132 A HN 0.134 nan 8.150 nan 0.000 0.505 133 P HA 0.156 nan 4.420 nan 0.000 0.261 133 P C -0.546 176.650 177.300 -0.173 0.000 1.650 133 P CA -0.126 62.872 63.100 -0.169 0.000 0.846 133 P CB -0.732 30.873 31.700 -0.158 0.000 1.758 134 V N -0.850 118.982 119.914 -0.137 0.000 2.585 134 V HA 0.118 4.238 4.120 -0.001 0.000 0.296 134 V C 1.089 177.161 176.094 -0.037 0.000 1.035 134 V CA -0.155 62.103 62.300 -0.070 0.000 1.084 134 V CB 0.399 32.208 31.823 -0.024 0.000 0.953 134 V HN 0.095 nan 8.190 nan 0.000 0.483 135 E N 3.833 124.021 120.200 -0.020 0.000 3.769 135 E HA 0.481 4.831 4.350 -0.001 0.000 0.318 135 E C 1.291 177.890 176.600 -0.001 0.000 0.894 135 E CA 0.115 56.508 56.400 -0.012 0.000 1.973 135 E CB 0.037 29.732 29.700 -0.008 0.000 1.858 135 E HN 0.772 nan 8.360 nan 0.000 0.628 136 G N -0.692 108.110 108.800 0.003 0.000 2.894 136 G HA2 0.340 4.299 3.960 -0.001 0.000 0.265 136 G HA3 0.340 4.299 3.960 -0.001 0.000 0.265 136 G C 0.754 175.661 174.900 0.012 0.000 0.735 136 G CA 0.539 45.642 45.100 0.005 0.000 2.064 136 G HN 0.809 nan 8.290 nan 0.000 0.590 137 G N 0.365 109.173 108.800 0.013 0.000 2.258 137 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.233 137 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.233 137 G C 0.465 175.397 174.900 0.052 0.000 1.006 137 G CA 0.209 45.322 45.100 0.022 0.000 0.620 137 G HN 0.733 nan 8.290 nan 0.000 0.511 138 K N 1.037 121.472 120.400 0.059 0.000 2.267 138 K HA 0.601 4.921 4.320 -0.001 0.000 0.282 138 K C -0.358 176.316 176.600 0.124 0.000 1.078 138 K CA -0.789 55.555 56.287 0.095 0.000 0.903 138 K CB 0.735 33.278 32.500 0.071 0.000 1.111 138 K HN 0.212 nan 8.250 nan 0.000 0.475 139 F N 3.508 123.446 119.950 -0.020 0.000 2.444 139 F HA 0.118 4.645 4.527 -0.001 0.000 0.360 139 F C -0.020 175.752 175.800 -0.047 0.000 1.106 139 F CA -1.158 56.814 58.000 -0.047 0.000 1.170 139 F CB 0.383 39.334 39.000 -0.082 0.000 1.113 139 F HN 0.524 nan 8.300 nan 0.000 0.521 140 D N 6.429 126.810 120.400 -0.031 0.000 2.422 140 D HA -0.005 4.635 4.640 -0.001 0.000 0.227 140 D C 0.752 177.032 176.300 -0.033 0.000 1.190 140 D CA -0.202 53.761 54.000 -0.062 0.000 0.905 140 D CB 0.104 40.824 40.800 -0.134 0.000 1.034 140 D HN 0.637 nan 8.370 nan 0.000 0.507 141 Y N 2.007 122.441 120.300 0.223 0.000 2.293 141 Y HA -0.108 4.441 4.550 -0.001 0.000 0.291 141 Y C 1.910 177.976 175.900 0.276 0.000 1.137 141 Y CA 0.228 58.441 58.100 0.189 0.000 1.202 141 Y CB -0.873 37.249 38.460 -0.563 0.000 0.990 141 Y HN 0.114 nan 8.280 nan 0.000 0.537 142 V N 1.065 120.754 119.914 -0.374 0.000 2.277 142 V HA -0.355 3.765 4.120 -0.001 0.000 0.253 142 V C 2.286 178.399 176.094 0.032 0.000 1.067 142 V CA 2.518 64.738 62.300 -0.134 0.000 1.047 142 V CB -0.528 31.146 31.823 -0.248 0.000 0.649 142 V HN 0.404 nan 8.190 nan 0.000 0.447 143 K N -1.454 118.948 120.400 0.004 0.000 2.352 143 K HA 0.132 4.452 4.320 -0.001 0.000 0.194 143 K C 1.725 178.367 176.600 0.069 0.000 1.038 143 K CA 0.366 56.666 56.287 0.022 0.000 1.023 143 K CB -0.267 32.221 32.500 -0.020 0.000 0.840 143 K HN 0.515 nan 8.250 nan 0.000 0.519 144 F N 1.780 121.726 119.950 -0.006 0.000 2.451 144 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 144 F C 1.874 177.776 175.800 0.170 0.000 1.101 144 F CA 1.062 59.072 58.000 0.017 0.000 1.436 144 F CB 0.128 39.122 39.000 -0.010 0.000 1.074 144 F HN -0.114 nan 8.300 nan 0.000 0.553 145 T N -0.509 114.133 114.554 0.146 0.000 2.980 145 T HA 0.175 4.524 4.350 -0.001 0.000 0.239 145 T C 2.138 176.831 174.700 -0.013 0.000 1.011 145 T CA 0.843 62.996 62.100 0.088 0.000 1.171 145 T CB -0.480 68.570 68.868 0.304 0.000 0.873 145 T HN 0.199 nan 8.240 nan 0.000 0.431 146 A N 0.392 123.231 122.820 0.032 0.000 2.204 146 A HA -0.070 4.249 4.320 -0.001 0.000 0.220 146 A C 1.943 179.505 177.584 -0.037 0.000 1.165 146 A CA 1.783 53.821 52.037 0.003 0.000 0.671 146 A CB -0.530 18.476 19.000 0.009 0.000 0.792 146 A HN 0.565 nan 8.150 nan 0.000 0.473 147 M N -2.245 117.305 119.600 -0.083 0.000 2.260 147 M HA 0.389 4.868 4.480 -0.001 0.000 0.326 147 M C 1.278 177.467 176.300 -0.184 0.000 0.930 147 M CA 0.112 55.348 55.300 -0.107 0.000 1.051 147 M CB 0.239 32.791 32.600 -0.080 0.000 1.748 147 M HN 0.384 nan 8.290 nan 0.000 0.606 148 I N 1.240 121.628 120.570 -0.303 0.000 2.423 148 I HA -0.276 3.894 4.170 -0.001 0.000 0.254 148 I C 1.642 177.639 176.117 -0.200 0.000 1.151 148 I CA 1.683 62.749 61.300 -0.391 0.000 1.421 148 I CB -0.036 37.656 38.000 -0.513 0.000 1.079 148 I HN 0.354 nan 8.210 nan 0.000 0.431 149 K N 0.123 120.440 120.400 -0.138 0.000 2.464 149 K HA 0.325 4.644 4.320 -0.001 0.000 0.206 149 K C 0.436 176.999 176.600 -0.061 0.000 1.186 149 K CA 0.643 56.877 56.287 -0.089 0.000 0.990 149 K CB 1.124 33.579 32.500 -0.074 0.000 1.003 149 K HN 0.245 nan 8.250 nan 0.000 0.562 150 G N 2.471 111.237 108.800 -0.058 0.000 2.951 150 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.508 150 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.508 150 G C -0.519 174.366 174.900 -0.025 0.000 1.203 150 G CA -0.362 44.717 45.100 -0.035 0.000 1.209 150 G HN 0.324 nan 8.290 nan 0.000 0.552 151 S N 0.736 116.423 115.700 -0.022 0.000 2.584 151 S HA 0.710 5.179 4.470 -0.001 0.000 0.270 151 S C 0.979 175.576 174.600 -0.006 0.000 1.346 151 S CA 0.117 58.309 58.200 -0.013 0.000 1.018 151 S CB 1.910 65.102 63.200 -0.012 0.000 0.899 151 S HN 1.949 nan 8.310 nan 0.000 0.542 152 G N 0.100 108.899 108.800 -0.002 0.000 2.338 152 G HA2 0.505 4.464 3.960 -0.001 0.000 0.298 152 G HA3 0.505 4.464 3.960 -0.001 0.000 0.298 152 G C 0.413 175.313 174.900 0.001 0.000 1.140 152 G CA -0.513 44.588 45.100 0.001 0.000 0.860 152 G HN 0.925 nan 8.290 nan 0.000 0.470 153 E N 0.846 121.047 120.200 0.001 0.000 2.661 153 E HA 0.094 4.444 4.350 -0.001 0.000 0.202 153 E C 0.456 177.057 176.600 0.001 0.000 0.911 153 E CA -0.381 56.019 56.400 0.000 0.000 1.581 153 E CB 0.189 29.888 29.700 -0.002 0.000 1.667 153 E HN 0.443 nan 8.360 nan 0.000 0.911 154 E N 0.000 120.202 120.200 0.003 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 154 E CA 0.000 56.402 56.400 0.003 0.000 0.976 154 E CB 0.000 29.703 29.700 0.004 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440