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 2wcz_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRFERDLLVE LWKAGFAAIR VAGSGVSPFP CPDIVAGNGR TYLAIEVKMR DATA SEQUENCE KELPLYLSAD EVEQLVTFAR GFGAEAYVAL KLPRKKWRFF PVQMLERTEK DATA SEQUENCE NFKIDESVYP LGLEIAEVAG KFF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.750 174.700 0.084 0.000 1.109 6 T CA 0.000 62.167 62.100 0.112 0.000 1.349 6 T CB 0.000 68.907 68.868 0.065 0.000 0.612 7 R N 0.377 120.899 120.500 0.036 0.000 2.091 7 R HA 0.055 4.392 4.340 -0.005 0.000 0.238 7 R C 1.738 177.991 176.300 -0.078 0.000 1.136 7 R CA 1.897 57.941 56.100 -0.093 0.000 0.959 7 R CB -0.861 29.281 30.300 -0.264 0.000 0.856 7 R HN 0.524 nan 8.270 nan 0.000 0.437 8 F N 0.795 120.829 119.950 0.141 0.000 2.206 8 F HA -0.073 4.452 4.527 -0.003 0.000 0.298 8 F C 2.373 178.319 175.800 0.243 0.000 1.090 8 F CA 0.935 59.094 58.000 0.264 0.000 1.323 8 F CB -0.133 39.048 39.000 0.303 0.000 1.028 8 F HN 0.101 nan 8.300 nan 0.000 0.492 9 E N 0.200 120.567 120.200 0.280 0.000 2.118 9 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 9 E C 2.236 178.864 176.600 0.048 0.000 0.992 9 E CA 1.001 57.459 56.400 0.096 0.000 0.804 9 E CB -0.131 29.608 29.700 0.065 0.000 0.741 9 E HN 0.433 nan 8.360 nan 0.000 0.458 10 R N 0.723 121.264 120.500 0.068 0.000 2.092 10 R HA -0.125 4.212 4.340 -0.005 0.000 0.231 10 R C 1.990 178.326 176.300 0.060 0.000 1.119 10 R CA 1.461 57.587 56.100 0.044 0.000 0.970 10 R CB -0.391 29.921 30.300 0.020 0.000 0.864 10 R HN 0.162 nan 8.270 nan 0.000 0.440 11 D N 1.178 121.644 120.400 0.109 0.000 2.144 11 D HA -0.155 4.482 4.640 -0.005 0.000 0.199 11 D C 1.784 178.156 176.300 0.122 0.000 0.984 11 D CA 0.624 54.728 54.000 0.174 0.000 0.834 11 D CB 0.053 41.053 40.800 0.333 0.000 0.955 11 D HN 0.049 nan 8.370 nan 0.000 0.465 12 L N 0.168 121.354 121.223 -0.062 0.000 2.093 12 L HA 0.023 4.360 4.340 -0.005 0.000 0.208 12 L C 2.095 178.870 176.870 -0.160 0.000 1.085 12 L CA 1.268 55.838 54.840 -0.449 0.000 0.755 12 L CB -0.533 40.958 42.059 -0.947 0.000 0.904 12 L HN 0.175 nan 8.230 nan 0.000 0.435 13 L N -1.722 119.487 121.223 -0.023 0.000 2.042 13 L HA -0.236 4.102 4.340 -0.005 0.000 0.210 13 L C 2.441 179.472 176.870 0.269 0.000 1.076 13 L CA 1.254 56.180 54.840 0.142 0.000 0.749 13 L CB -0.674 41.492 42.059 0.178 0.000 0.893 13 L HN 0.128 nan 8.230 nan 0.000 0.432 14 V N -0.529 119.481 119.914 0.160 0.000 2.332 14 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 14 V C 2.525 178.727 176.094 0.180 0.000 1.055 14 V CA 1.635 64.032 62.300 0.161 0.000 1.038 14 V CB -0.479 31.403 31.823 0.098 0.000 0.651 14 V HN 0.427 nan 8.190 nan 0.000 0.450 15 E N -0.054 120.221 120.200 0.126 0.000 2.106 15 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 15 E C 2.208 178.862 176.600 0.091 0.000 0.984 15 E CA 1.032 57.502 56.400 0.116 0.000 0.806 15 E CB -0.228 29.540 29.700 0.113 0.000 0.750 15 E HN 0.532 nan 8.360 nan 0.000 0.458 16 L N -1.129 120.124 121.223 0.049 0.000 2.027 16 L HA -0.139 4.198 4.340 -0.005 0.000 0.206 16 L C 2.388 179.305 176.870 0.079 0.000 1.074 16 L CA 1.110 55.941 54.840 -0.015 0.000 0.745 16 L CB -0.463 41.495 42.059 -0.167 0.000 0.898 16 L HN 0.188 nan 8.230 nan 0.000 0.433 17 W N 0.654 121.985 121.300 0.053 0.000 2.363 17 W HA -0.165 4.496 4.660 0.001 0.000 0.296 17 W C 2.590 179.131 176.519 0.036 0.000 1.212 17 W CA 1.025 58.399 57.345 0.049 0.000 1.260 17 W CB -0.148 29.327 29.460 0.025 0.000 1.131 17 W HN -0.014 nan 8.180 nan 0.000 0.530 18 K N -0.393 120.153 120.400 0.243 0.000 2.211 18 K HA -0.052 4.265 4.320 -0.005 0.000 0.203 18 K C 1.880 178.535 176.600 0.091 0.000 1.050 18 K CA 1.216 57.591 56.287 0.146 0.000 0.945 18 K CB -0.344 32.229 32.500 0.121 0.000 0.732 18 K HN 0.069 nan 8.250 nan 0.000 0.451 19 A N 0.154 123.031 122.820 0.095 0.000 2.278 19 A HA 0.256 4.574 4.320 -0.005 0.000 0.212 19 A C 1.172 178.734 177.584 -0.037 0.000 1.213 19 A CA 0.653 52.728 52.037 0.064 0.000 0.840 19 A CB -0.145 18.926 19.000 0.119 0.000 0.866 19 A HN 0.389 nan 8.150 nan 0.000 0.489 20 G N -1.897 106.860 108.800 -0.071 0.000 2.157 20 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.239 20 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.239 20 G C -0.108 174.524 174.900 -0.447 0.000 0.982 20 G CA -0.016 44.941 45.100 -0.240 0.000 0.650 20 G HN 0.322 nan 8.290 nan 0.000 0.527 21 F N 1.496 121.251 119.950 -0.325 0.000 2.404 21 F HA 0.696 5.219 4.527 -0.006 0.000 0.339 21 F C 0.828 176.076 175.800 -0.921 0.000 1.105 21 F CA -0.231 57.476 58.000 -0.488 0.000 1.087 21 F CB 1.751 40.490 39.000 -0.435 0.000 1.143 21 F HN 0.273 nan 8.300 nan 0.000 0.491 22 A N 2.710 125.072 122.820 -0.763 0.000 2.362 22 A HA 0.758 5.075 4.320 -0.005 0.000 0.276 22 A C -0.420 176.716 177.584 -0.746 0.000 1.153 22 A CA -0.107 51.136 52.037 -1.324 0.000 0.813 22 A CB -0.129 18.514 19.000 -0.595 0.000 1.081 22 A HN 0.916 nan 8.150 nan 0.000 0.507 23 A N 2.355 124.733 122.820 -0.738 0.000 2.475 23 A HA 0.780 5.097 4.320 -0.005 0.000 0.301 23 A C -0.681 177.007 177.584 0.173 0.000 1.059 23 A CA -0.483 51.445 52.037 -0.181 0.000 0.710 23 A CB 0.960 19.826 19.000 -0.223 0.000 1.288 23 A HN 1.741 nan 8.150 nan 0.000 0.408 24 I N -1.823 118.805 120.570 0.097 0.000 2.730 24 I HA 0.731 4.899 4.170 -0.005 0.000 0.298 24 I C -0.281 175.863 176.117 0.045 0.000 1.089 24 I CA -0.836 60.536 61.300 0.120 0.000 1.041 24 I CB 1.921 39.987 38.000 0.110 0.000 1.235 24 I HN 0.596 nan 8.210 nan 0.000 0.423 25 R N 2.731 123.259 120.500 0.045 0.000 2.490 25 R HA 0.655 4.992 4.340 -0.005 0.000 0.278 25 R C -0.979 175.318 176.300 -0.004 0.000 1.069 25 R CA -0.916 55.188 56.100 0.006 0.000 1.080 25 R CB 1.585 31.895 30.300 0.017 0.000 1.030 25 R HN 0.542 nan 8.270 nan 0.000 0.491 26 V N 2.836 122.728 119.914 -0.037 0.000 2.432 26 V HA 0.216 4.333 4.120 -0.005 0.000 0.271 26 V C 0.395 176.478 176.094 -0.018 0.000 1.046 26 V CA -0.566 61.706 62.300 -0.045 0.000 0.945 26 V CB 1.190 32.943 31.823 -0.116 0.000 0.992 26 V HN 0.875 nan 8.190 nan 0.000 0.471 27 A N 4.184 127.006 122.820 0.004 0.000 2.409 27 A HA 0.569 4.886 4.320 -0.005 0.000 0.267 27 A C 1.282 178.877 177.584 0.018 0.000 1.127 27 A CA 0.377 52.423 52.037 0.016 0.000 0.795 27 A CB -0.157 18.860 19.000 0.028 0.000 1.061 27 A HN 2.098 nan 8.150 nan 0.000 0.502 28 G N 2.887 111.697 108.800 0.016 0.000 2.338 28 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.296 28 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.296 28 G C 0.857 175.764 174.900 0.012 0.000 1.040 28 G CA 0.633 45.744 45.100 0.019 0.000 1.004 28 G HN 1.139 nan 8.290 nan 0.000 0.509 29 S N 0.017 115.712 115.700 -0.008 0.000 2.398 29 S HA -0.107 4.360 4.470 -0.005 0.000 0.220 29 S C 2.608 177.201 174.600 -0.011 0.000 1.038 29 S CA 1.819 60.001 58.200 -0.030 0.000 1.080 29 S CB -0.731 62.437 63.200 -0.053 0.000 1.039 29 S HN 1.481 nan 8.310 nan 0.000 0.419 30 G N 0.884 109.679 108.800 -0.008 0.000 2.559 30 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.216 30 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.216 30 G C 1.126 176.026 174.900 0.000 0.000 1.126 30 G CA 0.779 45.878 45.100 -0.002 0.000 0.778 30 G HN 0.649 nan 8.290 nan 0.000 0.543 31 V N -1.723 118.194 119.914 0.005 0.000 3.415 31 V HA 0.542 4.660 4.120 -0.005 0.000 0.325 31 V C 0.235 176.332 176.094 0.004 0.000 1.313 31 V CA -0.292 62.011 62.300 0.005 0.000 1.228 31 V CB -0.337 31.492 31.823 0.011 0.000 1.131 31 V HN 0.031 nan 8.190 nan 0.000 0.433 32 S N 0.794 116.495 115.700 0.003 0.000 2.632 32 S HA 0.678 5.145 4.470 -0.005 0.000 0.289 32 S C -1.980 172.573 174.600 -0.078 0.000 1.115 32 S CA -0.469 57.730 58.200 -0.003 0.000 0.889 32 S CB 2.082 65.337 63.200 0.091 0.000 1.116 32 S HN 0.305 nan 8.310 nan 0.000 0.486 33 P HA 0.195 nan 4.420 nan 0.000 0.227 33 P C -0.431 176.627 177.300 -0.402 0.000 1.161 33 P CA 0.697 63.546 63.100 -0.419 0.000 0.788 33 P CB 0.061 31.322 31.700 -0.732 0.000 0.822 34 F N 0.367 120.348 119.950 0.050 0.000 2.399 34 F HA 0.424 4.948 4.527 -0.005 0.000 0.328 34 F C -1.844 174.006 175.800 0.084 0.000 1.084 34 F CA -3.181 54.866 58.000 0.079 0.000 1.053 34 F CB -0.796 38.267 39.000 0.105 0.000 1.209 34 F HN -0.332 nan 8.300 nan 0.000 0.502 35 P HA 0.064 nan 4.420 nan 0.000 0.264 35 P C -0.972 176.434 177.300 0.177 0.000 1.183 35 P CA 0.032 63.275 63.100 0.238 0.000 0.763 35 P CB 0.314 32.197 31.700 0.305 0.000 0.807 36 C N 5.501 124.773 119.300 -0.047 0.000 2.608 36 C HA 0.537 4.994 4.460 -0.005 0.000 0.325 36 C C -2.131 172.634 174.990 -0.376 0.000 1.147 36 C CA -1.043 57.795 59.018 -0.299 0.000 1.359 36 C CB 2.207 29.875 27.740 -0.120 0.000 1.912 36 C HN 0.559 nan 8.230 nan 0.000 0.466 37 P HA 0.425 nan 4.420 nan 0.000 0.310 37 P C -0.244 176.906 177.300 -0.250 0.000 1.309 37 P CA 0.029 62.910 63.100 -0.364 0.000 0.769 37 P CB 1.315 32.770 31.700 -0.409 0.000 1.327 38 D N -1.069 119.236 120.400 -0.159 0.000 2.262 38 D HA 0.207 4.844 4.640 -0.005 0.000 0.212 38 D C 0.640 176.874 176.300 -0.110 0.000 0.964 38 D CA 1.133 55.069 54.000 -0.105 0.000 0.875 38 D CB 0.378 41.143 40.800 -0.057 0.000 0.996 38 D HN 0.276 nan 8.370 nan 0.000 0.497 39 I N 0.613 121.104 120.570 -0.131 0.000 2.686 39 I HA 0.235 4.402 4.170 -0.005 0.000 0.295 39 I C -0.990 175.037 176.117 -0.150 0.000 1.114 39 I CA -0.837 60.392 61.300 -0.120 0.000 1.038 39 I CB 3.284 41.215 38.000 -0.115 0.000 1.238 39 I HN -0.393 nan 8.210 nan 0.000 0.420 40 V N 4.306 124.139 119.914 -0.136 0.000 2.604 40 V HA 0.884 5.001 4.120 -0.005 0.000 0.305 40 V C -0.229 175.811 176.094 -0.090 0.000 1.043 40 V CA -0.407 61.805 62.300 -0.147 0.000 0.888 40 V CB 1.671 33.366 31.823 -0.214 0.000 0.995 40 V HN 0.847 nan 8.190 nan 0.000 0.429 41 A N 2.810 125.584 122.820 -0.077 0.000 2.556 41 A HA 1.037 5.354 4.320 -0.005 0.000 0.294 41 A C -0.288 177.347 177.584 0.085 0.000 1.091 41 A CA -0.165 51.826 52.037 -0.076 0.000 0.704 41 A CB 2.263 21.090 19.000 -0.288 0.000 1.300 41 A HN 1.395 nan 8.150 nan 0.000 0.406 42 G N -0.126 108.743 108.800 0.115 0.000 2.720 42 G HA2 0.488 4.445 3.960 -0.005 0.000 0.295 42 G HA3 0.488 4.445 3.960 -0.005 0.000 0.295 42 G C -0.821 173.973 174.900 -0.178 0.000 1.437 42 G CA -0.100 44.987 45.100 -0.021 0.000 0.886 42 G HN 1.212 nan 8.290 nan 0.000 0.509 43 N N -0.581 117.836 118.700 -0.472 0.000 2.241 43 N HA 0.348 5.085 4.740 -0.005 0.000 0.238 43 N C 1.264 176.489 175.510 -0.475 0.000 1.244 43 N CA 0.616 53.319 53.050 -0.578 0.000 0.880 43 N CB 0.980 38.877 38.487 -0.983 0.000 1.179 43 N HN 1.795 nan 8.380 nan 0.000 0.513 44 G N 0.522 109.021 108.800 -0.501 0.000 2.258 44 G HA2 -0.315 3.643 3.960 -0.005 0.000 0.233 44 G HA3 -0.315 3.643 3.960 -0.005 0.000 0.233 44 G C 1.146 175.807 174.900 -0.398 0.000 1.006 44 G CA 0.350 45.249 45.100 -0.335 0.000 0.620 44 G HN 0.429 nan 8.290 nan 0.000 0.511 45 R N -0.808 119.323 120.500 -0.615 0.000 2.437 45 R HA 0.223 4.560 4.340 -0.005 0.000 0.184 45 R C 0.107 175.991 176.300 -0.693 0.000 0.850 45 R CA 0.874 56.517 56.100 -0.763 0.000 1.073 45 R CB 0.460 30.071 30.300 -1.149 0.000 1.336 45 R HN 0.276 nan 8.270 nan 0.000 0.640 46 T N 1.235 115.430 114.554 -0.598 0.000 2.794 46 T HA 0.476 4.824 4.350 -0.005 0.000 0.280 46 T C -1.247 173.287 174.700 -0.276 0.000 0.987 46 T CA -0.188 61.779 62.100 -0.221 0.000 0.993 46 T CB 0.986 69.844 68.868 -0.017 0.000 0.939 46 T HN -0.027 nan 8.240 nan 0.000 0.449 47 Y N 1.984 122.374 120.300 0.151 0.000 2.409 47 Y HA 0.650 5.197 4.550 -0.005 0.000 0.343 47 Y C -0.151 175.834 175.900 0.143 0.000 0.973 47 Y CA -1.182 57.024 58.100 0.176 0.000 1.064 47 Y CB 1.399 40.004 38.460 0.241 0.000 1.207 47 Y HN 0.350 nan 8.280 nan 0.000 0.452 48 L N 2.844 124.179 121.223 0.186 0.000 2.386 48 L HA 0.891 5.228 4.340 -0.005 0.000 0.271 48 L C -0.620 176.285 176.870 0.057 0.000 0.993 48 L CA -1.205 53.687 54.840 0.086 0.000 0.819 48 L CB 2.081 44.040 42.059 -0.167 0.000 1.294 48 L HN 0.724 nan 8.230 nan 0.000 0.414 49 A N 4.703 127.596 122.820 0.120 0.000 2.291 49 A HA 0.824 5.141 4.320 -0.005 0.000 0.311 49 A C -0.743 176.884 177.584 0.072 0.000 1.224 49 A CA -0.326 51.757 52.037 0.076 0.000 0.821 49 A CB 0.496 19.635 19.000 0.232 0.000 1.172 49 A HN 0.648 nan 8.150 nan 0.000 0.494 50 I N 2.206 122.771 120.570 -0.010 0.000 2.436 50 I HA 0.310 4.477 4.170 -0.005 0.000 0.289 50 I C -0.443 175.660 176.117 -0.024 0.000 1.010 50 I CA -0.634 60.681 61.300 0.025 0.000 1.098 50 I CB 1.989 39.982 38.000 -0.011 0.000 1.266 50 I HN 0.523 nan 8.210 nan 0.000 0.434 51 E N 5.514 125.718 120.200 0.008 0.000 2.200 51 E HA 0.379 4.726 4.350 -0.005 0.000 0.283 51 E C -0.875 175.731 176.600 0.011 0.000 1.015 51 E CA -0.424 55.971 56.400 -0.008 0.000 0.819 51 E CB 2.388 32.085 29.700 -0.005 0.000 1.081 51 E HN 0.216 nan 8.360 nan 0.000 0.397 52 V N 4.820 124.741 119.914 0.011 0.000 2.417 52 V HA 0.346 4.463 4.120 -0.005 0.000 0.291 52 V C -0.012 176.148 176.094 0.110 0.000 1.024 52 V CA -0.701 61.631 62.300 0.053 0.000 0.861 52 V CB 1.437 33.264 31.823 0.006 0.000 0.985 52 V HN 0.398 nan 8.190 nan 0.000 0.436 53 K N 5.340 125.838 120.400 0.163 0.000 2.422 53 K HA 0.684 5.001 4.320 -0.005 0.000 0.251 53 K C -1.227 175.359 176.600 -0.024 0.000 0.933 53 K CA -0.735 55.587 56.287 0.058 0.000 0.798 53 K CB 2.575 35.079 32.500 0.006 0.000 1.238 53 K HN 0.445 nan 8.250 nan 0.000 0.428 54 M N 2.878 122.372 119.600 -0.176 0.000 2.253 54 M HA 0.468 4.945 4.480 -0.005 0.000 0.314 54 M C -0.384 175.721 176.300 -0.324 0.000 1.019 54 M CA -0.637 54.397 55.300 -0.442 0.000 0.932 54 M CB 1.553 33.622 32.600 -0.886 0.000 1.606 54 M HN 0.283 nan 8.290 nan 0.000 0.430 55 R N 1.585 121.901 120.500 -0.307 0.000 2.771 55 R HA 0.482 4.819 4.340 -0.005 0.000 0.274 55 R C 0.532 176.702 176.300 -0.217 0.000 0.987 55 R CA -0.785 55.184 56.100 -0.217 0.000 0.908 55 R CB 1.800 31.991 30.300 -0.181 0.000 1.213 55 R HN 0.467 nan 8.270 nan 0.000 0.468 56 K N 1.179 121.485 120.400 -0.158 0.000 2.228 56 K HA -0.030 4.287 4.320 -0.005 0.000 0.202 56 K C 0.287 176.802 176.600 -0.142 0.000 1.051 56 K CA 1.101 57.308 56.287 -0.133 0.000 0.960 56 K CB 0.419 32.868 32.500 -0.086 0.000 0.743 56 K HN 0.761 nan 8.250 nan 0.000 0.458 57 E N -0.863 119.245 120.200 -0.153 0.000 2.416 57 E HA 0.282 4.629 4.350 -0.005 0.000 0.280 57 E C -0.939 175.542 176.600 -0.198 0.000 1.055 57 E CA -0.725 55.572 56.400 -0.172 0.000 0.825 57 E CB 0.753 30.379 29.700 -0.123 0.000 1.312 57 E HN -0.196 nan 8.360 nan 0.000 0.452 58 L N 1.001 122.083 121.223 -0.236 0.000 2.464 58 L HA 0.411 4.748 4.340 -0.005 0.000 0.264 58 L C -1.892 174.858 176.870 -0.200 0.000 1.199 58 L CA -1.680 53.011 54.840 -0.249 0.000 0.818 58 L CB -0.066 41.836 42.059 -0.261 0.000 1.102 58 L HN 0.526 nan 8.230 nan 0.000 0.473 59 P HA 0.294 nan 4.420 nan 0.000 0.281 59 P C -1.132 175.868 177.300 -0.500 0.000 1.264 59 P CA -0.732 62.116 63.100 -0.419 0.000 0.824 59 P CB 1.040 32.389 31.700 -0.585 0.000 1.092 60 L N 2.116 123.078 121.223 -0.434 0.000 2.276 60 L HA 0.378 4.715 4.340 -0.005 0.000 0.286 60 L C -1.177 175.451 176.870 -0.403 0.000 1.061 60 L CA -0.350 54.288 54.840 -0.337 0.000 0.807 60 L CB -0.373 41.550 42.059 -0.227 0.000 1.177 60 L HN 0.168 nan 8.230 nan 0.000 0.429 61 Y N 5.458 125.738 120.300 -0.033 0.000 2.342 61 Y HA 0.661 5.208 4.550 -0.005 0.000 0.334 61 Y C -0.474 175.435 175.900 0.016 0.000 1.067 61 Y CA -0.548 57.550 58.100 -0.003 0.000 1.128 61 Y CB 1.349 39.806 38.460 -0.006 0.000 1.200 61 Y HN 0.434 nan 8.280 nan 0.000 0.464 62 L N 2.311 123.661 121.223 0.213 0.000 2.408 62 L HA 0.541 4.878 4.340 -0.005 0.000 0.268 62 L C -0.065 176.936 176.870 0.219 0.000 0.986 62 L CA -0.823 54.116 54.840 0.166 0.000 0.820 62 L CB 2.199 44.324 42.059 0.109 0.000 1.303 62 L HN 0.674 nan 8.230 nan 0.000 0.411 63 S N 1.026 116.821 115.700 0.159 0.000 2.593 63 S HA 0.451 4.918 4.470 -0.005 0.000 0.269 63 S C 1.272 176.025 174.600 0.255 0.000 1.334 63 S CA -0.067 58.228 58.200 0.158 0.000 1.015 63 S CB 1.467 64.722 63.200 0.092 0.000 0.912 63 S HN 0.768 nan 8.310 nan 0.000 0.541 64 A N 1.350 124.319 122.820 0.248 0.000 1.908 64 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 64 A C 1.818 179.530 177.584 0.214 0.000 1.181 64 A CA 2.166 54.401 52.037 0.330 0.000 0.627 64 A CB -1.463 17.637 19.000 0.167 0.000 0.818 64 A HN 1.016 nan 8.150 nan 0.000 0.445 65 D N -0.688 119.787 120.400 0.127 0.000 2.123 65 D HA -0.217 4.420 4.640 -0.005 0.000 0.196 65 D C 1.951 178.292 176.300 0.069 0.000 0.992 65 D CA 1.690 55.741 54.000 0.085 0.000 0.833 65 D CB -0.203 40.631 40.800 0.058 0.000 0.954 65 D HN 0.655 nan 8.370 nan 0.000 0.455 66 E N -0.605 119.633 120.200 0.064 0.000 2.072 66 E HA -0.136 4.212 4.350 -0.005 0.000 0.191 66 E C 2.054 178.654 176.600 -0.001 0.000 0.985 66 E CA 0.981 57.400 56.400 0.031 0.000 0.801 66 E CB 0.094 29.811 29.700 0.029 0.000 0.750 66 E HN 0.184 nan 8.360 nan 0.000 0.452 67 V N 1.300 121.197 119.914 -0.027 0.000 2.358 67 V HA -0.213 3.904 4.120 -0.005 0.000 0.246 67 V C 2.051 178.097 176.094 -0.080 0.000 1.047 67 V CA 2.069 64.268 62.300 -0.168 0.000 1.035 67 V CB -0.496 30.976 31.823 -0.586 0.000 0.658 67 V HN 0.285 nan 8.190 nan 0.000 0.452 68 E N -0.390 119.820 120.200 0.017 0.000 2.085 68 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 68 E C 2.401 179.032 176.600 0.051 0.000 0.994 68 E CA 1.230 57.659 56.400 0.049 0.000 0.801 68 E CB -0.153 29.597 29.700 0.082 0.000 0.743 68 E HN 0.543 nan 8.360 nan 0.000 0.453 69 Q N 0.305 120.136 119.800 0.052 0.000 2.084 69 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 69 Q C 2.395 178.451 176.000 0.094 0.000 0.978 69 Q CA 0.853 56.699 55.803 0.073 0.000 0.844 69 Q CB -0.368 28.402 28.738 0.054 0.000 0.898 69 Q HN 0.253 nan 8.270 nan 0.000 0.426 70 L N 0.165 121.419 121.223 0.051 0.000 2.017 70 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 70 L C 2.200 179.135 176.870 0.109 0.000 1.073 70 L CA 1.369 56.247 54.840 0.063 0.000 0.745 70 L CB -0.620 41.438 42.059 -0.001 0.000 0.894 70 L HN -0.068 nan 8.230 nan 0.000 0.432 71 V N -0.615 119.331 119.914 0.052 0.000 2.358 71 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 71 V C 2.463 178.604 176.094 0.078 0.000 1.047 71 V CA 2.147 64.475 62.300 0.046 0.000 1.035 71 V CB -0.918 30.909 31.823 0.007 0.000 0.658 71 V HN 0.558 nan 8.190 nan 0.000 0.452 72 T N 0.011 114.621 114.554 0.095 0.000 2.777 72 T HA -0.180 4.167 4.350 -0.005 0.000 0.266 72 T C 1.670 176.444 174.700 0.123 0.000 1.040 72 T CA 1.890 64.047 62.100 0.096 0.000 1.141 72 T CB -0.383 68.546 68.868 0.101 0.000 0.868 72 T HN 0.479 nan 8.240 nan 0.000 0.444 73 F N 2.294 122.273 119.950 0.049 0.000 2.102 73 F HA -0.028 4.496 4.527 -0.005 0.000 0.298 73 F C 2.462 178.311 175.800 0.081 0.000 1.105 73 F CA 1.141 59.179 58.000 0.062 0.000 1.239 73 F CB -0.628 38.392 39.000 0.033 0.000 0.991 73 F HN 0.138 nan 8.300 nan 0.000 0.474 74 A N 0.520 123.452 122.820 0.186 0.000 1.908 74 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 74 A C 2.186 179.775 177.584 0.009 0.000 1.181 74 A CA 1.993 54.094 52.037 0.106 0.000 0.627 74 A CB -0.854 18.235 19.000 0.148 0.000 0.818 74 A HN 0.464 nan 8.150 nan 0.000 0.445 75 R N -0.073 120.431 120.500 0.005 0.000 2.073 75 R HA -0.044 4.293 4.340 -0.005 0.000 0.234 75 R C 2.149 178.413 176.300 -0.060 0.000 1.134 75 R CA 2.139 58.232 56.100 -0.012 0.000 0.952 75 R CB -1.264 29.038 30.300 0.003 0.000 0.850 75 R HN 0.359 nan 8.270 nan 0.000 0.433 76 G N -0.907 107.831 108.800 -0.102 0.000 2.408 76 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.217 76 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.217 76 G C 1.397 176.174 174.900 -0.205 0.000 1.150 76 G CA 0.616 45.631 45.100 -0.141 0.000 0.776 76 G HN 0.406 nan 8.290 nan 0.000 0.542 77 F N 1.356 121.011 119.950 -0.491 0.000 2.234 77 F HA 0.278 4.802 4.527 -0.006 0.000 0.296 77 F C 1.731 177.346 175.800 -0.310 0.000 1.089 77 F CA 1.379 59.083 58.000 -0.494 0.000 1.343 77 F CB 0.300 38.825 39.000 -0.791 0.000 1.040 77 F HN 0.313 nan 8.300 nan 0.000 0.498 78 G N 0.976 109.754 108.800 -0.036 0.000 2.638 78 G HA2 0.202 4.159 3.960 -0.005 0.000 0.269 78 G HA3 0.202 4.159 3.960 -0.005 0.000 0.269 78 G C -0.449 174.544 174.900 0.155 0.000 1.141 78 G CA -0.100 44.980 45.100 -0.035 0.000 1.081 78 G HN 0.904 nan 8.290 nan 0.000 0.527 79 A N -0.131 122.826 122.820 0.228 0.000 2.566 79 A HA 0.891 5.208 4.320 -0.005 0.000 0.292 79 A C -0.204 177.507 177.584 0.212 0.000 1.112 79 A CA -0.704 51.513 52.037 0.299 0.000 0.707 79 A CB 1.204 20.389 19.000 0.308 0.000 1.302 79 A HN 0.445 nan 8.150 nan 0.000 0.409 80 E N 0.740 121.082 120.200 0.237 0.000 2.259 80 E HA 0.482 4.829 4.350 -0.005 0.000 0.281 80 E C -0.087 176.629 176.600 0.193 0.000 1.027 80 E CA -0.377 56.136 56.400 0.189 0.000 0.838 80 E CB 1.588 31.450 29.700 0.269 0.000 1.066 80 E HN 0.735 nan 8.360 nan 0.000 0.401 81 A N 3.987 126.840 122.820 0.055 0.000 2.320 81 A HA 0.409 4.726 4.320 -0.005 0.000 0.287 81 A C -1.246 176.297 177.584 -0.068 0.000 1.181 81 A CA -0.059 52.006 52.037 0.048 0.000 0.831 81 A CB 0.042 19.046 19.000 0.006 0.000 1.102 81 A HN 0.580 nan 8.150 nan 0.000 0.513 82 Y N 0.660 120.995 120.300 0.057 0.000 2.524 82 Y HA 0.475 5.022 4.550 -0.004 0.000 0.347 82 Y C -0.182 175.766 175.900 0.079 0.000 1.005 82 Y CA -0.639 57.520 58.100 0.097 0.000 1.025 82 Y CB 2.492 41.044 38.460 0.153 0.000 1.275 82 Y HN 0.430 nan 8.280 nan 0.000 0.460 83 V N 2.841 122.928 119.914 0.288 0.000 2.398 83 V HA 0.732 4.849 4.120 -0.005 0.000 0.286 83 V C -0.327 175.913 176.094 0.244 0.000 1.026 83 V CA -0.788 61.629 62.300 0.195 0.000 0.868 83 V CB 1.219 33.106 31.823 0.107 0.000 0.982 83 V HN 0.824 nan 8.190 nan 0.000 0.443 84 A N 5.653 128.517 122.820 0.074 0.000 2.276 84 A HA 0.827 5.145 4.320 -0.005 0.000 0.316 84 A C -1.000 176.708 177.584 0.207 0.000 1.229 84 A CA -0.404 51.566 52.037 -0.113 0.000 0.851 84 A CB 0.862 19.569 19.000 -0.490 0.000 1.165 84 A HN 0.786 nan 8.150 nan 0.000 0.513 85 L N 2.162 123.541 121.223 0.260 0.000 2.356 85 L HA 0.756 5.093 4.340 -0.005 0.000 0.277 85 L C -0.543 176.310 176.870 -0.028 0.000 0.996 85 L CA -0.497 54.440 54.840 0.161 0.000 0.822 85 L CB 1.813 43.958 42.059 0.143 0.000 1.256 85 L HN 0.576 nan 8.230 nan 0.000 0.413 86 K N 4.855 124.986 120.400 -0.449 0.000 2.307 86 K HA 0.727 5.044 4.320 -0.005 0.000 0.263 86 K C -1.602 174.709 176.600 -0.482 0.000 0.973 86 K CA -0.269 55.529 56.287 -0.816 0.000 0.846 86 K CB 0.898 32.353 32.500 -1.742 0.000 1.100 86 K HN 0.709 nan 8.250 nan 0.000 0.438 87 L N 5.159 126.197 121.223 -0.309 0.000 2.332 87 L HA 0.631 4.968 4.340 -0.005 0.000 0.269 87 L C -2.075 174.669 176.870 -0.210 0.000 1.016 87 L CA -2.792 51.894 54.840 -0.257 0.000 0.809 87 L CB 1.692 43.601 42.059 -0.250 0.000 1.280 87 L HN 0.559 nan 8.230 nan 0.000 0.447 88 P HA 0.145 nan 4.420 nan 0.000 0.268 88 P C -0.486 176.771 177.300 -0.071 0.000 1.204 88 P CA -0.040 63.000 63.100 -0.099 0.000 0.768 88 P CB 0.465 32.120 31.700 -0.075 0.000 0.842 89 R N -0.992 119.482 120.500 -0.043 0.000 3.953 89 R HA -0.153 4.184 4.340 -0.005 0.000 0.340 89 R C -0.170 176.123 176.300 -0.012 0.000 1.195 89 R CA 0.961 57.049 56.100 -0.019 0.000 0.929 89 R CB -1.302 28.990 30.300 -0.014 0.000 1.402 89 R HN 0.493 nan 8.270 nan 0.000 0.540 90 K N 1.654 122.035 120.400 -0.032 0.000 2.316 90 K HA 0.247 4.564 4.320 -0.005 0.000 0.251 90 K C 0.077 176.658 176.600 -0.032 0.000 0.934 90 K CA -0.827 55.463 56.287 0.006 0.000 0.802 90 K CB 1.874 34.413 32.500 0.065 0.000 1.171 90 K HN 0.144 nan 8.250 nan 0.000 0.426 91 K N 0.525 120.943 120.400 0.029 0.000 2.336 91 K HA 0.090 4.407 4.320 -0.005 0.000 0.262 91 K C -0.529 176.094 176.600 0.038 0.000 0.992 91 K CA -0.144 56.179 56.287 0.061 0.000 0.927 91 K CB 0.365 32.943 32.500 0.130 0.000 0.956 91 K HN 0.323 nan 8.250 nan 0.000 0.495 92 W N 1.255 122.605 121.300 0.083 0.000 2.257 92 W HA 0.023 4.680 4.660 -0.005 0.000 0.337 92 W C 0.509 177.013 176.519 -0.025 0.000 1.321 92 W CA -0.180 57.161 57.345 -0.007 0.000 1.267 92 W CB 0.438 29.890 29.460 -0.012 0.000 1.187 92 W HN 0.303 nan 8.180 nan 0.000 0.565 93 R N 3.198 123.755 120.500 0.095 0.000 2.670 93 R HA 0.473 4.810 4.340 -0.005 0.000 0.289 93 R C -1.462 174.714 176.300 -0.206 0.000 0.965 93 R CA -1.378 54.704 56.100 -0.030 0.000 0.899 93 R CB 1.241 31.442 30.300 -0.165 0.000 1.173 93 R HN 0.346 nan 8.270 nan 0.000 0.456 94 F N 2.392 122.202 119.950 -0.235 0.000 2.467 94 F HA 0.464 4.987 4.527 -0.006 0.000 0.336 94 F C -0.169 175.508 175.800 -0.205 0.000 1.123 94 F CA -0.624 57.339 58.000 -0.062 0.000 0.964 94 F CB 1.209 40.110 39.000 -0.165 0.000 1.136 94 F HN 0.303 nan 8.300 nan 0.000 0.447 95 F N 4.339 124.510 119.950 0.368 0.000 2.403 95 F HA 0.441 4.965 4.527 -0.005 0.000 0.355 95 F C -2.286 173.562 175.800 0.081 0.000 1.119 95 F CA -2.699 55.421 58.000 0.200 0.000 1.007 95 F CB 1.044 40.094 39.000 0.083 0.000 1.194 95 F HN 0.221 nan 8.300 nan 0.000 0.443 96 P HA -0.051 nan 4.420 nan 0.000 0.268 96 P C 1.077 178.271 177.300 -0.177 0.000 1.208 96 P CA -0.048 62.744 63.100 -0.513 0.000 0.777 96 P CB 0.756 32.217 31.700 -0.398 0.000 0.875 97 V N 0.693 120.483 119.914 -0.206 0.000 2.594 97 V HA -0.277 3.840 4.120 -0.005 0.000 0.253 97 V C 2.172 178.224 176.094 -0.070 0.000 1.069 97 V CA 1.837 64.057 62.300 -0.134 0.000 1.082 97 V CB -1.661 30.061 31.823 -0.168 0.000 0.680 97 V HN 0.586 nan 8.190 nan 0.000 0.469 98 Q N -0.010 119.759 119.800 -0.052 0.000 2.234 98 Q HA -0.239 4.098 4.340 -0.005 0.000 0.206 98 Q C 2.125 178.156 176.000 0.051 0.000 0.980 98 Q CA 2.287 58.093 55.803 0.006 0.000 0.869 98 Q CB -0.174 28.560 28.738 -0.006 0.000 0.912 98 Q HN 0.745 nan 8.270 nan 0.000 0.436 99 M N 0.171 119.810 119.600 0.065 0.000 2.506 99 M HA 0.147 4.624 4.480 -0.005 0.000 0.260 99 M C -0.188 176.200 176.300 0.145 0.000 1.104 99 M CA 0.053 55.430 55.300 0.128 0.000 1.112 99 M CB 0.392 33.110 32.600 0.197 0.000 1.401 99 M HN 0.106 nan 8.290 nan 0.000 0.473 100 L N 1.816 123.109 121.223 0.116 0.000 2.485 100 L HA 0.030 4.367 4.340 -0.005 0.000 0.275 100 L C 0.462 177.460 176.870 0.214 0.000 1.207 100 L CA 0.173 55.090 54.840 0.130 0.000 0.855 100 L CB 0.193 42.296 42.059 0.074 0.000 1.114 100 L HN 0.193 nan 8.230 nan 0.000 0.485 101 E N 3.077 123.380 120.200 0.172 0.000 2.259 101 E HA 0.106 4.453 4.350 -0.005 0.000 0.281 101 E C -0.323 176.349 176.600 0.121 0.000 1.037 101 E CA -0.831 55.647 56.400 0.129 0.000 0.854 101 E CB 0.846 30.582 29.700 0.060 0.000 1.051 101 E HN 0.307 nan 8.360 nan 0.000 0.409 102 R N 2.959 123.471 120.500 0.019 0.000 2.248 102 R HA 0.185 4.522 4.340 -0.005 0.000 0.328 102 R C -1.150 175.040 176.300 -0.184 0.000 1.067 102 R CA 0.253 56.187 56.100 -0.276 0.000 0.924 102 R CB 0.902 31.070 30.300 -0.219 0.000 1.013 102 R HN 0.390 nan 8.270 nan 0.000 0.454 103 T N 3.140 117.570 114.554 -0.206 0.000 3.041 103 T HA 0.181 4.528 4.350 -0.005 0.000 0.321 103 T C -1.118 173.522 174.700 -0.100 0.000 1.184 103 T CA -0.526 61.513 62.100 -0.102 0.000 1.050 103 T CB 0.689 69.539 68.868 -0.030 0.000 1.159 103 T HN 0.855 nan 8.240 nan 0.000 0.469 104 E N 3.035 123.189 120.200 -0.077 0.000 2.440 104 E HA -0.237 4.110 4.350 -0.005 0.000 0.246 104 E C 0.123 176.668 176.600 -0.091 0.000 1.165 104 E CA 0.828 57.188 56.400 -0.067 0.000 0.726 104 E CB -1.139 28.534 29.700 -0.045 0.000 1.271 104 E HN 0.885 nan 8.360 nan 0.000 0.397 105 K N -2.381 117.941 120.400 -0.130 0.000 3.500 105 K HA -0.192 4.125 4.320 -0.005 0.000 0.313 105 K C 0.273 176.757 176.600 -0.193 0.000 1.338 105 K CA 1.455 57.656 56.287 -0.144 0.000 0.963 105 K CB -0.999 31.453 32.500 -0.081 0.000 1.267 105 K HN 0.393 nan 8.250 nan 0.000 0.448 106 N N -0.934 117.617 118.700 -0.249 0.000 3.513 106 N HA 0.578 5.316 4.740 -0.005 0.000 0.351 106 N C -0.788 174.447 175.510 -0.458 0.000 1.624 106 N CA -0.510 52.402 53.050 -0.230 0.000 0.712 106 N CB 0.820 39.303 38.487 -0.008 0.000 2.106 106 N HN -0.133 nan 8.380 nan 0.000 0.649 107 F N 0.368 120.348 119.950 0.051 0.000 2.593 107 F HA 0.539 5.063 4.527 -0.004 0.000 0.320 107 F C 0.144 175.968 175.800 0.041 0.000 1.060 107 F CA -0.593 57.428 58.000 0.035 0.000 0.940 107 F CB 2.203 41.213 39.000 0.017 0.000 1.268 107 F HN 0.148 nan 8.300 nan 0.000 0.475 108 K N 1.756 122.265 120.400 0.182 0.000 2.546 108 K HA 0.655 4.972 4.320 -0.005 0.000 0.264 108 K C -2.036 174.525 176.600 -0.065 0.000 0.937 108 K CA -0.508 55.788 56.287 0.014 0.000 0.833 108 K CB 2.092 34.596 32.500 0.005 0.000 1.378 108 K HN 0.672 nan 8.250 nan 0.000 0.432 109 I N 4.397 124.853 120.570 -0.190 0.000 2.420 109 I HA 0.216 4.383 4.170 -0.005 0.000 0.282 109 I C -0.435 175.560 176.117 -0.203 0.000 1.019 109 I CA -0.671 60.493 61.300 -0.226 0.000 1.130 109 I CB 1.243 38.983 38.000 -0.433 0.000 1.262 109 I HN 0.709 nan 8.210 nan 0.000 0.454 110 D N 3.733 124.063 120.400 -0.117 0.000 2.624 110 D HA 0.207 4.844 4.640 -0.005 0.000 0.257 110 D C 0.703 176.992 176.300 -0.019 0.000 1.167 110 D CA -0.445 53.493 54.000 -0.103 0.000 1.086 110 D CB 0.604 41.352 40.800 -0.087 0.000 1.210 110 D HN 0.242 nan 8.370 nan 0.000 0.631 111 E N -0.872 119.318 120.200 -0.017 0.000 2.265 111 E HA -0.080 4.267 4.350 -0.005 0.000 0.196 111 E C 1.738 178.382 176.600 0.073 0.000 0.996 111 E CA 1.417 57.834 56.400 0.029 0.000 0.832 111 E CB -0.182 29.519 29.700 0.002 0.000 0.756 111 E HN 0.471 nan 8.360 nan 0.000 0.491 112 S N -1.095 114.638 115.700 0.055 0.000 2.527 112 S HA 0.021 4.488 4.470 -0.005 0.000 0.222 112 S C 1.709 176.365 174.600 0.094 0.000 0.985 112 S CA 0.310 58.550 58.200 0.065 0.000 0.921 112 S CB 0.307 63.533 63.200 0.044 0.000 0.772 112 S HN 0.086 nan 8.310 nan 0.000 0.529 113 V N -0.266 119.719 119.914 0.118 0.000 3.151 113 V HA 0.155 4.272 4.120 -0.005 0.000 0.241 113 V C 1.859 178.137 176.094 0.306 0.000 1.173 113 V CA 0.487 62.887 62.300 0.167 0.000 1.154 113 V CB -0.846 31.039 31.823 0.103 0.000 0.898 113 V HN 0.505 nan 8.190 nan 0.000 0.473 114 Y N 2.961 123.355 120.300 0.156 0.000 2.151 114 Y HA -0.180 4.367 4.550 -0.005 0.000 0.284 114 Y C -0.305 175.783 175.900 0.313 0.000 1.166 114 Y CA 2.373 60.648 58.100 0.292 0.000 1.163 114 Y CB -1.401 37.122 38.460 0.106 0.000 0.974 114 Y HN 0.310 nan 8.280 nan 0.000 0.511 115 P HA -0.143 nan 4.420 nan 0.000 0.222 115 P C 1.201 178.480 177.300 -0.034 0.000 1.147 115 P CA 1.619 64.747 63.100 0.047 0.000 0.790 115 P CB -0.175 31.591 31.700 0.111 0.000 0.780 116 L N -2.092 119.145 121.223 0.023 0.000 2.554 116 L HA 0.152 4.489 4.340 -0.005 0.000 0.226 116 L C 1.447 178.220 176.870 -0.162 0.000 1.137 116 L CA -0.244 54.587 54.840 -0.015 0.000 0.863 116 L CB -1.058 41.036 42.059 0.060 0.000 0.985 116 L HN -0.052 nan 8.230 nan 0.000 0.451 117 G N 0.967 109.525 108.800 -0.404 0.000 2.491 117 G HA2 0.358 4.315 3.960 -0.005 0.000 0.238 117 G HA3 0.358 4.315 3.960 -0.005 0.000 0.238 117 G C -0.086 174.505 174.900 -0.515 0.000 1.277 117 G CA -0.453 44.011 45.100 -1.059 0.000 0.851 117 G HN 0.015 nan 8.290 nan 0.000 0.573 118 L N 0.858 121.871 121.223 -0.350 0.000 2.418 118 L HA 0.333 4.670 4.340 -0.005 0.000 0.265 118 L C 1.005 177.874 176.870 -0.002 0.000 1.143 118 L CA -0.716 54.059 54.840 -0.108 0.000 0.809 118 L CB 1.017 43.063 42.059 -0.022 0.000 1.124 118 L HN 0.767 nan 8.230 nan 0.000 0.456 119 E N 1.402 121.608 120.200 0.010 0.000 2.314 119 E HA 0.128 4.475 4.350 -0.005 0.000 0.262 119 E C 0.922 177.502 176.600 -0.033 0.000 1.093 119 E CA -0.634 55.817 56.400 0.084 0.000 0.908 119 E CB 1.655 31.392 29.700 0.060 0.000 1.091 119 E HN 0.650 nan 8.360 nan 0.000 0.425 120 I N 1.172 121.697 120.570 -0.075 0.000 2.264 120 I HA -0.301 3.866 4.170 -0.005 0.000 0.248 120 I C 2.176 178.153 176.117 -0.233 0.000 1.111 120 I CA 1.935 62.964 61.300 -0.453 0.000 1.382 120 I CB -0.298 37.509 38.000 -0.322 0.000 1.060 120 I HN 0.792 nan 8.210 nan 0.000 0.418 121 A N 0.435 123.207 122.820 -0.080 0.000 1.940 121 A HA -0.273 4.044 4.320 -0.005 0.000 0.219 121 A C 2.095 179.663 177.584 -0.028 0.000 1.176 121 A CA 2.072 54.090 52.037 -0.031 0.000 0.631 121 A CB -0.695 18.302 19.000 -0.005 0.000 0.814 121 A HN 0.643 nan 8.150 nan 0.000 0.446 122 E N -0.466 119.708 120.200 -0.044 0.000 2.208 122 E HA -0.071 4.276 4.350 -0.005 0.000 0.193 122 E C 1.890 178.480 176.600 -0.017 0.000 0.988 122 E CA 0.934 57.325 56.400 -0.015 0.000 0.828 122 E CB -0.227 29.464 29.700 -0.014 0.000 0.763 122 E HN 0.426 nan 8.360 nan 0.000 0.478 123 V N 1.604 121.448 119.914 -0.117 0.000 2.343 123 V HA -0.292 3.825 4.120 -0.005 0.000 0.247 123 V C 2.379 178.485 176.094 0.020 0.000 1.051 123 V CA 1.921 64.129 62.300 -0.153 0.000 1.036 123 V CB -0.709 30.774 31.823 -0.566 0.000 0.654 123 V HN 0.322 nan 8.190 nan 0.000 0.451 124 A N 0.574 123.445 122.820 0.086 0.000 1.877 124 A HA -0.116 4.201 4.320 -0.005 0.000 0.216 124 A C 2.367 180.049 177.584 0.163 0.000 1.186 124 A CA 1.966 54.081 52.037 0.129 0.000 0.620 124 A CB -1.226 17.791 19.000 0.028 0.000 0.822 124 A HN 0.553 nan 8.150 nan 0.000 0.443 125 G N -0.945 107.951 108.800 0.161 0.000 2.598 125 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.215 125 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.215 125 G C 1.467 176.523 174.900 0.261 0.000 1.131 125 G CA 0.999 46.255 45.100 0.260 0.000 0.785 125 G HN 0.578 nan 8.290 nan 0.000 0.539 126 K N -0.340 120.158 120.400 0.164 0.000 2.103 126 K HA -0.094 4.223 4.320 -0.005 0.000 0.207 126 K C 1.935 178.575 176.600 0.066 0.000 1.048 126 K CA 0.910 57.266 56.287 0.115 0.000 0.930 126 K CB -0.320 32.251 32.500 0.117 0.000 0.716 126 K HN 0.267 nan 8.250 nan 0.000 0.444 127 F N 0.251 120.102 119.950 -0.165 0.000 2.192 127 F HA -0.107 4.418 4.527 -0.004 0.000 0.301 127 F C 0.229 175.698 175.800 -0.552 0.000 1.079 127 F CA 1.107 58.834 58.000 -0.454 0.000 1.303 127 F CB 0.113 38.632 39.000 -0.802 0.000 1.024 127 F HN -0.132 nan 8.300 nan 0.000 0.494 128 F N 0.000 120.023 119.950 0.121 0.000 2.286 128 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 128 F CA 0.000 58.024 58.000 0.040 0.000 1.383 128 F CB 0.000 39.054 39.000 0.090 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574