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 1t91_1_C DATA FIRST_RESID 7 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG LERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVEL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.108 176.094 0.024 0.000 1.182 7 V CA 0.000 62.312 62.300 0.020 0.000 1.235 7 V CB 0.000 31.835 31.823 0.020 0.000 1.184 8 L N 5.655 126.893 121.223 0.025 0.000 2.265 8 L HA 0.670 5.003 4.340 -0.011 0.000 0.289 8 L C -0.815 176.081 176.870 0.042 0.000 1.033 8 L CA -0.464 54.393 54.840 0.029 0.000 0.814 8 L CB 1.007 43.077 42.059 0.018 0.000 1.203 8 L HN 0.569 nan 8.230 nan 0.000 0.423 9 L N 5.985 127.242 121.223 0.056 0.000 2.272 9 L HA 0.426 4.759 4.340 -0.011 0.000 0.289 9 L C -0.086 176.849 176.870 0.109 0.000 1.032 9 L CA -0.391 54.492 54.840 0.072 0.000 0.810 9 L CB 1.294 43.395 42.059 0.069 0.000 1.205 9 L HN 0.572 nan 8.230 nan 0.000 0.422 10 K N 3.527 124.002 120.400 0.125 0.000 2.253 10 K HA 0.520 4.833 4.320 -0.011 0.000 0.277 10 K C -1.250 175.475 176.600 0.208 0.000 1.053 10 K CA -0.463 55.938 56.287 0.191 0.000 0.892 10 K CB 1.324 33.909 32.500 0.143 0.000 1.102 10 K HN 0.352 nan 8.250 nan 0.000 0.469 11 V N 6.072 126.154 119.914 0.279 0.000 2.495 11 V HA 0.410 4.524 4.120 -0.011 0.000 0.298 11 V C -0.320 175.959 176.094 0.309 0.000 1.031 11 V CA -0.985 61.459 62.300 0.240 0.000 0.871 11 V CB 1.622 33.580 31.823 0.225 0.000 0.988 11 V HN 0.659 nan 8.190 nan 0.000 0.432 12 I N 5.666 126.370 120.570 0.224 0.000 2.378 12 I HA 0.491 4.654 4.170 -0.011 0.000 0.291 12 I C -0.164 176.061 176.117 0.179 0.000 0.992 12 I CA -0.504 60.941 61.300 0.241 0.000 1.154 12 I CB 1.702 39.834 38.000 0.220 0.000 1.315 12 I HN 0.441 nan 8.210 nan 0.000 0.448 13 I N 6.942 127.631 120.570 0.197 0.000 2.321 13 I HA 0.434 4.597 4.170 -0.011 0.000 0.291 13 I C -0.235 175.922 176.117 0.066 0.000 0.998 13 I CA -0.406 60.967 61.300 0.121 0.000 1.227 13 I CB 1.250 39.332 38.000 0.136 0.000 1.368 13 I HN 0.293 nan 8.210 nan 0.000 0.466 14 L N 5.344 126.554 121.223 -0.022 0.000 2.323 14 L HA 0.982 5.315 4.340 -0.011 0.000 0.265 14 L C 0.144 176.668 176.870 -0.576 0.000 1.012 14 L CA -0.681 53.995 54.840 -0.273 0.000 0.820 14 L CB 2.235 44.250 42.059 -0.072 0.000 1.334 14 L HN 0.791 nan 8.230 nan 0.000 0.427 15 G N 0.068 108.077 108.800 -1.318 0.000 2.350 15 G HA2 0.101 4.055 3.960 -0.011 0.000 0.305 15 G HA3 0.101 4.055 3.960 -0.011 0.000 0.305 15 G C -1.950 172.591 174.900 -0.598 0.000 1.479 15 G CA -0.933 43.533 45.100 -1.056 0.000 0.949 15 G HN 0.414 nan 8.290 nan 0.000 0.651 16 D N -0.014 120.409 120.400 0.039 0.000 2.362 16 D HA 0.383 5.016 4.640 -0.011 0.000 0.238 16 D C 1.053 177.454 176.300 0.168 0.000 1.212 16 D CA 0.506 54.695 54.000 0.314 0.000 0.902 16 D CB 1.217 42.213 40.800 0.326 0.000 1.180 16 D HN 0.441 nan 8.370 nan 0.000 0.445 17 S N -0.631 115.189 115.700 0.200 0.000 2.549 17 S HA 0.354 4.818 4.470 -0.011 0.000 0.286 17 S C 1.266 175.911 174.600 0.075 0.000 1.314 17 S CA 0.584 58.882 58.200 0.164 0.000 1.062 17 S CB 0.142 63.452 63.200 0.183 0.000 0.865 17 S HN 0.657 nan 8.310 nan 0.000 0.498 18 G N 2.260 111.081 108.800 0.034 0.000 2.176 18 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.253 18 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.253 18 G C 0.814 175.707 174.900 -0.011 0.000 0.979 18 G CA 0.650 45.693 45.100 -0.094 0.000 0.641 18 G HN 1.701 nan 8.290 nan 0.000 0.530 19 V N -1.934 118.005 119.914 0.041 0.000 2.970 19 V HA 0.477 4.590 4.120 -0.011 0.000 0.260 19 V C 1.983 178.103 176.094 0.044 0.000 1.100 19 V CA 1.816 64.142 62.300 0.044 0.000 1.122 19 V CB -0.382 31.476 31.823 0.059 0.000 0.721 19 V HN 2.318 nan 8.190 nan 0.000 0.483 20 G N 0.005 108.847 108.800 0.071 0.000 2.141 20 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.164 20 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.164 20 G C 0.511 175.475 174.900 0.108 0.000 1.009 20 G CA 0.280 45.444 45.100 0.106 0.000 0.677 20 G HN 0.473 nan 8.290 nan 0.000 0.508 21 K N -0.291 120.163 120.400 0.090 0.000 2.009 21 K HA -0.090 4.223 4.320 -0.011 0.000 0.210 21 K C 2.567 179.236 176.600 0.115 0.000 1.049 21 K CA 1.994 58.335 56.287 0.091 0.000 0.929 21 K CB -0.341 32.196 32.500 0.061 0.000 0.714 21 K HN 0.314 nan 8.250 nan 0.000 0.440 22 T N 0.928 115.545 114.554 0.106 0.000 2.788 22 T HA -0.111 4.232 4.350 -0.011 0.000 0.268 22 T C 2.124 176.878 174.700 0.090 0.000 1.044 22 T CA 1.502 63.651 62.100 0.082 0.000 1.139 22 T CB -0.180 68.724 68.868 0.059 0.000 0.867 22 T HN 0.147 nan 8.240 nan 0.000 0.454 23 S N 1.259 117.032 115.700 0.123 0.000 2.368 23 S HA 0.031 4.494 4.470 -0.011 0.000 0.225 23 S C 2.030 176.755 174.600 0.207 0.000 1.030 23 S CA 0.852 59.158 58.200 0.177 0.000 0.999 23 S CB -0.455 62.928 63.200 0.305 0.000 0.844 23 S HN 0.353 nan 8.310 nan 0.000 0.459 24 L N 0.937 122.276 121.223 0.193 0.000 2.017 24 L HA -0.130 4.203 4.340 -0.011 0.000 0.208 24 L C 2.606 179.605 176.870 0.215 0.000 1.073 24 L CA 1.429 56.400 54.840 0.219 0.000 0.745 24 L CB -0.445 41.749 42.059 0.226 0.000 0.894 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 M N -0.176 119.529 119.600 0.175 0.000 2.086 25 M HA -0.212 4.261 4.480 -0.011 0.000 0.261 25 M C 1.991 178.313 176.300 0.036 0.000 1.067 25 M CA 1.806 57.164 55.300 0.096 0.000 1.116 25 M CB -0.167 32.490 32.600 0.094 0.000 1.348 25 M HN 0.255 nan 8.290 nan 0.000 0.407 26 N N 0.341 119.068 118.700 0.044 0.000 2.188 26 N HA -0.204 4.529 4.740 -0.011 0.000 0.184 26 N C 1.683 177.208 175.510 0.024 0.000 1.018 26 N CA 1.401 54.457 53.050 0.010 0.000 0.858 26 N CB -0.557 37.935 38.487 0.008 0.000 0.989 26 N HN 0.453 nan 8.380 nan 0.000 0.426 27 Q N 0.222 120.076 119.800 0.091 0.000 2.050 27 Q HA -0.149 4.184 4.340 -0.011 0.000 0.202 27 Q C 1.936 177.967 176.000 0.052 0.000 0.980 27 Q CA 1.373 57.235 55.803 0.099 0.000 0.840 27 Q CB -0.622 28.205 28.738 0.148 0.000 0.898 27 Q HN 0.490 nan 8.270 nan 0.000 0.424 28 Y N -0.587 119.639 120.300 -0.123 0.000 2.200 28 Y HA -0.081 4.462 4.550 -0.011 0.000 0.290 28 Y C 1.798 177.554 175.900 -0.239 0.000 1.137 28 Y CA 1.632 59.578 58.100 -0.256 0.000 1.163 28 Y CB -0.160 37.894 38.460 -0.677 0.000 0.988 28 Y HN 0.016 nan 8.280 nan 0.000 0.518 29 V N 0.592 120.288 119.914 -0.363 0.000 2.446 29 V HA -0.142 3.971 4.120 -0.011 0.000 0.244 29 V C 1.146 177.088 176.094 -0.253 0.000 1.039 29 V CA 1.905 63.963 62.300 -0.402 0.000 1.045 29 V CB -0.370 31.311 31.823 -0.235 0.000 0.681 29 V HN 0.421 nan 8.190 nan 0.000 0.459 30 N N -0.701 117.908 118.700 -0.153 0.000 2.177 30 N HA 0.093 4.826 4.740 -0.011 0.000 0.218 30 N C 0.056 175.526 175.510 -0.068 0.000 1.182 30 N CA -0.069 52.918 53.050 -0.105 0.000 0.882 30 N CB 0.569 39.008 38.487 -0.080 0.000 1.052 30 N HN 0.246 nan 8.380 nan 0.000 0.519 31 K N 0.783 121.148 120.400 -0.058 0.000 3.035 31 K HA -0.212 4.101 4.320 -0.011 0.000 0.262 31 K C -0.028 176.582 176.600 0.018 0.000 1.024 31 K CA 0.773 57.050 56.287 -0.017 0.000 0.748 31 K CB -1.525 30.956 32.500 -0.031 0.000 1.247 31 K HN 0.507 nan 8.250 nan 0.000 0.482 32 K N 0.191 120.613 120.400 0.036 0.000 2.427 32 K HA 0.550 4.863 4.320 -0.011 0.000 0.252 32 K C -1.377 175.306 176.600 0.139 0.000 0.931 32 K CA -0.832 55.492 56.287 0.062 0.000 0.793 32 K CB 1.348 33.853 32.500 0.008 0.000 1.211 32 K HN -0.041 nan 8.250 nan 0.000 0.426 33 F N 1.676 121.623 119.950 -0.004 0.000 2.576 33 F HA 0.543 5.063 4.527 -0.012 0.000 0.313 33 F C -1.386 174.418 175.800 0.008 0.000 1.078 33 F CA -0.371 57.633 58.000 0.007 0.000 0.921 33 F CB 2.439 41.446 39.000 0.011 0.000 1.232 33 F HN 0.516 nan 8.300 nan 0.000 0.459 34 S N 3.819 118.946 115.700 -0.956 0.000 2.614 34 S HA 0.327 4.790 4.470 -0.011 0.000 0.288 34 S C -0.189 173.907 174.600 -0.839 0.000 1.137 34 S CA -0.657 57.176 58.200 -0.611 0.000 0.992 34 S CB 1.136 64.148 63.200 -0.314 0.000 1.026 34 S HN 0.784 nan 8.310 nan 0.000 0.486 35 N N 2.358 120.829 118.700 -0.381 0.000 2.459 35 N HA 0.015 4.748 4.740 -0.011 0.000 0.181 35 N C 0.594 176.056 175.510 -0.080 0.000 1.046 35 N CA 0.346 53.308 53.050 -0.147 0.000 0.904 35 N CB 0.095 38.624 38.487 0.070 0.000 0.964 35 N HN 0.662 nan 8.380 nan 0.000 0.444 36 Q N 0.790 120.532 119.800 -0.096 0.000 2.296 36 Q HA -0.016 4.317 4.340 -0.011 0.000 0.262 36 Q C -1.096 174.910 176.000 0.011 0.000 0.981 36 Q CA -0.379 55.408 55.803 -0.026 0.000 0.905 36 Q CB 0.341 29.051 28.738 -0.048 0.000 1.186 36 Q HN 0.256 nan 8.270 nan 0.000 0.399 37 Y N 4.435 124.701 120.300 -0.057 0.000 2.336 37 Y HA 0.274 4.817 4.550 -0.012 0.000 0.335 37 Y C -1.122 174.762 175.900 -0.027 0.000 1.046 37 Y CA -0.268 57.809 58.100 -0.037 0.000 1.198 37 Y CB 0.769 39.230 38.460 0.002 0.000 1.182 37 Y HN 0.481 nan 8.280 nan 0.000 0.502 38 K N 6.008 126.078 120.400 -0.549 0.000 2.616 38 K HA 0.602 4.915 4.320 -0.011 0.000 0.241 38 K C -0.708 175.489 176.600 -0.672 0.000 0.961 38 K CA -0.753 55.203 56.287 -0.553 0.000 0.942 38 K CB 1.261 33.597 32.500 -0.273 0.000 1.153 38 K HN 0.783 nan 8.250 nan 0.000 0.452 39 A N 2.263 124.548 122.820 -0.892 0.000 2.565 39 A HA 0.065 4.378 4.320 -0.011 0.000 0.237 39 A C 0.211 177.697 177.584 -0.164 0.000 1.053 39 A CA 0.428 52.244 52.037 -0.369 0.000 0.755 39 A CB -0.037 18.976 19.000 0.023 0.000 0.980 39 A HN 0.584 nan 8.150 nan 0.000 0.506 40 T N 2.814 117.378 114.554 0.016 0.000 2.832 40 T HA 0.441 4.784 4.350 -0.011 0.000 0.296 40 T C -0.127 174.594 174.700 0.034 0.000 0.968 40 T CA 0.412 62.515 62.100 0.004 0.000 1.107 40 T CB 0.066 68.974 68.868 0.065 0.000 0.916 40 T HN 0.366 nan 8.240 nan 0.000 0.517 41 I N 3.162 123.690 120.570 -0.070 0.000 2.362 41 I HA 0.574 4.737 4.170 -0.011 0.000 0.289 41 I C 0.984 177.118 176.117 0.028 0.000 0.994 41 I CA 0.284 61.555 61.300 -0.048 0.000 1.158 41 I CB 0.981 38.841 38.000 -0.234 0.000 1.315 41 I HN 0.920 nan 8.210 nan 0.000 0.451 42 G N 4.513 113.386 108.800 0.122 0.000 2.525 42 G HA2 0.201 4.154 3.960 -0.011 0.000 0.248 42 G HA3 0.201 4.154 3.960 -0.011 0.000 0.248 42 G C -0.558 174.390 174.900 0.080 0.000 1.238 42 G CA -0.127 45.041 45.100 0.113 0.000 0.926 42 G HN 1.297 nan 8.290 nan 0.000 0.574 43 A N -0.526 122.293 122.820 -0.003 0.000 2.486 43 A HA 0.771 5.085 4.320 -0.011 0.000 0.300 43 A C -0.825 176.708 177.584 -0.084 0.000 1.048 43 A CA 0.830 52.810 52.037 -0.095 0.000 0.696 43 A CB 2.251 20.953 19.000 -0.496 0.000 1.278 43 A HN 1.401 nan 8.150 nan 0.000 0.405 44 D N -0.356 119.966 120.400 -0.131 0.000 2.639 44 D HA 0.685 5.318 4.640 -0.011 0.000 0.271 44 D C -1.357 174.585 176.300 -0.595 0.000 1.254 44 D CA -0.103 53.646 54.000 -0.417 0.000 0.810 44 D CB 1.596 42.172 40.800 -0.373 0.000 1.351 44 D HN 0.540 nan 8.370 nan 0.000 0.427 45 F N -0.033 119.354 119.950 -0.939 0.000 2.611 45 F HA 0.832 5.353 4.527 -0.011 0.000 0.324 45 F C -1.701 173.824 175.800 -0.457 0.000 1.061 45 F CA -0.984 56.504 58.000 -0.853 0.000 0.954 45 F CB 0.851 38.980 39.000 -1.453 0.000 1.301 45 F HN 0.145 nan 8.300 nan 0.000 0.482 46 L N 0.990 122.151 121.223 -0.102 0.000 2.370 46 L HA 0.712 5.045 4.340 -0.011 0.000 0.266 46 L C -0.489 176.423 176.870 0.070 0.000 1.002 46 L CA -0.270 54.521 54.840 -0.081 0.000 0.818 46 L CB 2.523 44.524 42.059 -0.098 0.000 1.325 46 L HN 0.909 nan 8.230 nan 0.000 0.418 47 T N 2.636 117.221 114.554 0.051 0.000 2.885 47 T HA 0.595 4.939 4.350 -0.011 0.000 0.285 47 T C -0.954 173.735 174.700 -0.019 0.000 1.019 47 T CA -0.696 61.437 62.100 0.056 0.000 1.010 47 T CB 1.589 70.510 68.868 0.088 0.000 1.022 47 T HN 0.447 nan 8.240 nan 0.000 0.466 48 K N 2.151 122.538 120.400 -0.021 0.000 2.581 48 K HA 0.254 4.567 4.320 -0.011 0.000 0.249 48 K C -0.977 175.600 176.600 -0.039 0.000 0.966 48 K CA -0.464 55.773 56.287 -0.083 0.000 0.811 48 K CB 1.434 33.811 32.500 -0.205 0.000 1.223 48 K HN 0.572 nan 8.250 nan 0.000 0.438 49 E N 2.742 122.916 120.200 -0.044 0.000 2.316 49 E HA 0.234 4.577 4.350 -0.011 0.000 0.275 49 E C -0.321 176.266 176.600 -0.022 0.000 1.029 49 E CA -0.480 55.909 56.400 -0.018 0.000 0.871 49 E CB 1.478 31.167 29.700 -0.019 0.000 1.022 49 E HN 0.432 nan 8.360 nan 0.000 0.418 50 V N -0.245 119.675 119.914 0.010 0.000 3.181 50 V HA 0.518 4.631 4.120 -0.011 0.000 0.308 50 V C -0.806 175.306 176.094 0.030 0.000 1.214 50 V CA -1.261 61.052 62.300 0.022 0.000 1.053 50 V CB 2.238 34.103 31.823 0.069 0.000 1.069 50 V HN 0.475 nan 8.190 nan 0.000 0.441 51 M N 2.429 122.048 119.600 0.032 0.000 2.088 51 M HA 0.521 4.994 4.480 -0.011 0.000 0.346 51 M C -0.777 175.545 176.300 0.038 0.000 1.111 51 M CA -0.453 54.864 55.300 0.029 0.000 1.017 51 M CB 1.103 33.715 32.600 0.020 0.000 1.568 51 M HN 0.594 nan 8.290 nan 0.000 0.445 52 V N 4.583 124.518 119.914 0.035 0.000 2.304 52 V HA 0.184 4.297 4.120 -0.011 0.000 0.269 52 V C -0.057 176.053 176.094 0.026 0.000 1.036 52 V CA -0.560 61.761 62.300 0.035 0.000 0.840 52 V CB 0.401 32.244 31.823 0.034 0.000 1.036 52 V HN 0.867 nan 8.190 nan 0.000 0.466 53 D N 3.976 124.391 120.400 0.026 0.000 2.803 53 D HA -0.199 4.435 4.640 -0.011 0.000 0.233 53 D C 0.544 176.855 176.300 0.018 0.000 1.182 53 D CA 1.299 55.312 54.000 0.022 0.000 0.726 53 D CB -0.673 40.139 40.800 0.020 0.000 0.987 53 D HN 0.985 nan 8.370 nan 0.000 0.412 54 D N -0.400 120.011 120.400 0.018 0.000 2.723 54 D HA -0.244 4.390 4.640 -0.011 0.000 0.236 54 D C -0.243 176.066 176.300 0.014 0.000 1.138 54 D CA 1.160 55.169 54.000 0.015 0.000 0.676 54 D CB -0.398 40.410 40.800 0.012 0.000 1.069 54 D HN 0.625 nan 8.370 nan 0.000 0.430 55 R N 0.330 120.840 120.500 0.016 0.000 2.533 55 R HA 0.438 4.771 4.340 -0.011 0.000 0.288 55 R C -0.913 175.398 176.300 0.018 0.000 1.039 55 R CA -1.004 55.105 56.100 0.016 0.000 0.909 55 R CB 0.862 31.171 30.300 0.016 0.000 1.195 55 R HN 0.121 nan 8.270 nan 0.000 0.438 56 L N 5.605 126.837 121.223 0.015 0.000 2.331 56 L HA 0.607 4.940 4.340 -0.011 0.000 0.278 56 L C -0.908 175.973 176.870 0.019 0.000 1.106 56 L CA 0.016 54.865 54.840 0.015 0.000 0.824 56 L CB 1.531 43.596 42.059 0.010 0.000 1.142 56 L HN 0.396 nan 8.230 nan 0.000 0.443 57 V N 0.759 120.687 119.914 0.024 0.000 3.087 57 V HA 0.623 4.736 4.120 -0.011 0.000 0.306 57 V C -0.260 175.853 176.094 0.031 0.000 1.187 57 V CA -0.469 61.848 62.300 0.028 0.000 0.999 57 V CB 1.709 33.554 31.823 0.036 0.000 1.049 57 V HN 0.788 nan 8.190 nan 0.000 0.431 58 T N 5.587 120.160 114.554 0.031 0.000 2.781 58 T HA 0.465 4.808 4.350 -0.011 0.000 0.305 58 T C -0.033 174.697 174.700 0.049 0.000 1.001 58 T CA -0.237 61.882 62.100 0.031 0.000 0.950 58 T CB 0.422 69.303 68.868 0.022 0.000 0.955 58 T HN 0.627 nan 8.240 nan 0.000 0.471 59 M N 3.631 123.271 119.600 0.067 0.000 2.156 59 M HA 0.197 4.670 4.480 -0.011 0.000 0.345 59 M C 0.342 176.702 176.300 0.101 0.000 1.398 59 M CA -0.002 55.362 55.300 0.107 0.000 1.148 59 M CB 0.601 33.299 32.600 0.163 0.000 1.663 59 M HN 0.577 nan 8.290 nan 0.000 0.464 60 Q N 4.567 124.429 119.800 0.104 0.000 2.430 60 Q HA 0.441 4.775 4.340 -0.011 0.000 0.245 60 Q C -1.147 174.969 176.000 0.193 0.000 1.021 60 Q CA -0.253 55.593 55.803 0.072 0.000 0.867 60 Q CB 0.622 29.346 28.738 -0.023 0.000 1.210 60 Q HN 0.650 nan 8.270 nan 0.000 0.487 61 I N 4.012 124.679 120.570 0.161 0.000 2.297 61 I HA 0.207 4.370 4.170 -0.011 0.000 0.291 61 I C -0.815 175.403 176.117 0.169 0.000 1.033 61 I CA -0.617 60.818 61.300 0.226 0.000 1.253 61 I CB 0.522 38.637 38.000 0.191 0.000 1.396 61 I HN 0.516 nan 8.210 nan 0.000 0.476 62 W N 5.476 126.870 121.300 0.158 0.000 2.332 62 W HA 0.268 4.922 4.660 -0.010 0.000 0.306 62 W C 0.238 176.801 176.519 0.073 0.000 1.149 62 W CA -0.195 57.220 57.345 0.116 0.000 1.271 62 W CB 0.514 30.031 29.460 0.095 0.000 1.243 62 W HN 0.344 nan 8.180 nan 0.000 0.459 63 D N 2.241 122.746 120.400 0.174 0.000 2.177 63 D HA 0.405 5.038 4.640 -0.011 0.000 0.247 63 D C -0.064 176.306 176.300 0.116 0.000 1.063 63 D CA -0.032 54.040 54.000 0.120 0.000 0.867 63 D CB 1.225 42.051 40.800 0.044 0.000 1.168 63 D HN 0.315 nan 8.370 nan 0.000 0.445 64 T N -0.358 114.272 114.554 0.128 0.000 2.916 64 T HA 0.770 5.113 4.350 -0.011 0.000 0.292 64 T C -0.303 174.492 174.700 0.158 0.000 1.064 64 T CA -1.056 61.137 62.100 0.154 0.000 1.011 64 T CB 1.373 70.379 68.868 0.230 0.000 1.152 64 T HN 0.363 nan 8.240 nan 0.000 0.510 65 A N 0.526 123.475 122.820 0.215 0.000 2.354 65 A HA 0.612 4.925 4.320 -0.011 0.000 0.281 65 A C 1.446 179.202 177.584 0.286 0.000 1.174 65 A CA -0.136 52.057 52.037 0.259 0.000 0.828 65 A CB -0.243 18.947 19.000 0.316 0.000 1.099 65 A HN 1.190 nan 8.150 nan 0.000 0.516 66 G N 2.170 111.125 108.800 0.258 0.000 2.430 66 G HA2 0.103 4.056 3.960 -0.011 0.000 0.216 66 G HA3 0.103 4.056 3.960 -0.011 0.000 0.216 66 G C 0.608 175.713 174.900 0.343 0.000 1.146 66 G CA 0.043 45.313 45.100 0.283 0.000 0.793 66 G HN 0.614 nan 8.290 nan 0.000 0.537 67 L N 1.130 122.502 121.223 0.250 0.000 2.361 67 L HA 0.173 4.506 4.340 -0.011 0.000 0.278 67 L C 1.587 178.506 176.870 0.082 0.000 1.113 67 L CA -0.312 54.587 54.840 0.098 0.000 0.849 67 L CB 1.506 43.495 42.059 -0.116 0.000 1.155 67 L HN 0.275 nan 8.230 nan 0.000 0.452 68 E N 3.060 123.298 120.200 0.064 0.000 2.160 68 E HA -0.226 4.117 4.350 -0.011 0.000 0.195 68 E C 1.799 178.408 176.600 0.016 0.000 0.991 68 E CA 1.379 57.818 56.400 0.063 0.000 0.810 68 E CB 0.248 29.960 29.700 0.020 0.000 0.742 68 E HN 0.554 nan 8.360 nan 0.000 0.466 69 R N -0.778 119.647 120.500 -0.126 0.000 2.120 69 R HA -0.118 4.215 4.340 -0.011 0.000 0.234 69 R C 1.292 177.585 176.300 -0.011 0.000 1.123 69 R CA 1.083 57.076 56.100 -0.179 0.000 0.975 69 R CB -0.079 29.963 30.300 -0.430 0.000 0.866 69 R HN 0.191 nan 8.270 nan 0.000 0.446 70 F N 0.750 120.762 119.950 0.103 0.000 2.664 70 F HA 0.227 4.747 4.527 -0.011 0.000 0.303 70 F C 0.487 176.359 175.800 0.120 0.000 1.092 70 F CA -0.572 57.486 58.000 0.096 0.000 1.305 70 F CB -0.265 38.787 39.000 0.087 0.000 1.054 70 F HN -0.147 nan 8.300 nan 0.000 0.565 71 Q N 1.166 121.136 119.800 0.283 0.000 2.304 71 Q HA 0.266 4.599 4.340 -0.011 0.000 0.260 71 Q C 0.636 176.774 176.000 0.231 0.000 0.965 71 Q CA -0.290 55.674 55.803 0.268 0.000 0.898 71 Q CB 1.235 30.128 28.738 0.258 0.000 1.196 71 Q HN 0.284 nan 8.270 nan 0.000 0.402 72 S N 1.957 117.803 115.700 0.243 0.000 2.632 72 S HA 0.243 4.706 4.470 -0.011 0.000 0.267 72 S C 0.861 175.589 174.600 0.214 0.000 1.276 72 S CA -0.691 57.636 58.200 0.212 0.000 0.998 72 S CB 0.718 64.045 63.200 0.212 0.000 0.953 72 S HN 0.668 nan 8.310 nan 0.000 0.547 73 L N 0.698 122.022 121.223 0.168 0.000 2.375 73 L HA 0.228 4.561 4.340 -0.011 0.000 0.215 73 L C 1.692 178.656 176.870 0.158 0.000 1.108 73 L CA 0.238 55.161 54.840 0.138 0.000 0.830 73 L CB -0.790 41.326 42.059 0.095 0.000 0.959 73 L HN 0.938 nan 8.230 nan 0.000 0.457 74 G N -0.122 108.800 108.800 0.203 0.000 2.334 74 G HA2 0.224 4.177 3.960 -0.011 0.000 0.261 74 G HA3 0.224 4.177 3.960 -0.011 0.000 0.261 74 G C 0.186 175.294 174.900 0.346 0.000 1.257 74 G CA -0.014 45.228 45.100 0.236 0.000 0.935 74 G HN 0.005 nan 8.290 nan 0.000 0.480 75 V N 2.518 122.544 119.914 0.187 0.000 3.252 75 V HA 0.374 4.487 4.120 -0.011 0.000 0.320 75 V C 1.899 177.914 176.094 -0.131 0.000 1.459 75 V CA 0.880 63.199 62.300 0.032 0.000 1.095 75 V CB -0.003 31.771 31.823 -0.083 0.000 0.997 75 V HN 0.843 nan 8.190 nan 0.000 0.469 76 A N 0.666 123.492 122.820 0.010 0.000 2.067 76 A HA -0.104 4.209 4.320 -0.011 0.000 0.219 76 A C 1.708 179.230 177.584 -0.102 0.000 1.158 76 A CA 1.839 53.858 52.037 -0.031 0.000 0.661 76 A CB -0.682 18.348 19.000 0.050 0.000 0.801 76 A HN 0.923 nan 8.150 nan 0.000 0.452 77 F N -2.558 117.284 119.950 -0.179 0.000 2.546 77 F HA -0.028 4.493 4.527 -0.010 0.000 0.298 77 F C 1.723 177.186 175.800 -0.561 0.000 1.120 77 F CA 0.445 58.107 58.000 -0.563 0.000 1.456 77 F CB -0.737 37.547 39.000 -1.193 0.000 1.088 77 F HN 0.193 nan 8.300 nan 0.000 0.572 78 Y N 1.208 120.954 120.300 -0.923 0.000 2.114 78 Y HA -0.058 4.486 4.550 -0.010 0.000 0.284 78 Y C 2.668 178.309 175.900 -0.432 0.000 1.119 78 Y CA 1.720 59.406 58.100 -0.691 0.000 1.108 78 Y CB -0.757 37.246 38.460 -0.763 0.000 0.995 78 Y HN -0.155 nan 8.280 nan 0.000 0.491 79 R N -0.612 119.771 120.500 -0.195 0.000 2.234 79 R HA -0.248 4.085 4.340 -0.011 0.000 0.262 79 R C 2.000 178.239 176.300 -0.101 0.000 1.150 79 R CA 1.545 57.541 56.100 -0.173 0.000 0.981 79 R CB -1.105 29.113 30.300 -0.137 0.000 0.899 79 R HN 0.446 nan 8.270 nan 0.000 0.458 80 G N -0.371 108.390 108.800 -0.065 0.000 3.233 80 G HA2 0.350 4.303 3.960 -0.011 0.000 0.227 80 G HA3 0.350 4.303 3.960 -0.011 0.000 0.227 80 G C 0.051 174.993 174.900 0.069 0.000 1.175 80 G CA 0.133 45.235 45.100 0.004 0.000 0.781 80 G HN 0.412 nan 8.290 nan 0.000 0.542 81 A N 0.293 123.167 122.820 0.090 0.000 2.531 81 A HA 0.304 4.617 4.320 -0.011 0.000 0.236 81 A C 0.900 178.735 177.584 0.419 0.000 1.062 81 A CA 0.240 52.425 52.037 0.247 0.000 0.760 81 A CB 0.445 19.688 19.000 0.405 0.000 0.995 81 A HN 0.237 nan 8.150 nan 0.000 0.501 82 D N -0.411 120.164 120.400 0.291 0.000 2.392 82 D HA 0.173 4.806 4.640 -0.011 0.000 0.206 82 D C -0.116 176.125 176.300 -0.098 0.000 1.046 82 D CA 0.719 54.794 54.000 0.125 0.000 0.865 82 D CB 0.525 41.351 40.800 0.043 0.000 0.969 82 D HN 0.502 nan 8.370 nan 0.000 0.509 83 C N 0.425 119.766 119.300 0.068 0.000 3.181 83 C HA 0.472 4.925 4.460 -0.011 0.000 0.362 83 C C -1.375 173.573 174.990 -0.070 0.000 1.125 83 C CA -1.053 57.887 59.018 -0.130 0.000 1.265 83 C CB 0.640 28.294 27.740 -0.143 0.000 1.632 83 C HN 0.328 nan 8.230 nan 0.000 0.525 84 C N 5.997 125.112 119.300 -0.308 0.000 2.319 84 C HA 0.816 5.269 4.460 -0.011 0.000 0.323 84 C C -0.468 174.461 174.990 -0.103 0.000 1.277 84 C CA -0.135 58.612 59.018 -0.451 0.000 1.517 84 C CB -0.096 26.821 27.740 -1.373 0.000 2.206 84 C HN 0.794 nan 8.230 nan 0.000 0.486 85 V N 7.935 127.842 119.914 -0.011 0.000 2.394 85 V HA 0.407 4.520 4.120 -0.011 0.000 0.282 85 V C -0.014 176.136 176.094 0.093 0.000 1.031 85 V CA -0.231 62.088 62.300 0.031 0.000 0.881 85 V CB 1.314 33.106 31.823 -0.051 0.000 0.982 85 V HN 0.759 nan 8.190 nan 0.000 0.451 86 L N 5.955 127.280 121.223 0.170 0.000 2.287 86 L HA 0.631 4.964 4.340 -0.011 0.000 0.287 86 L C -0.571 176.401 176.870 0.169 0.000 1.022 86 L CA -0.595 54.349 54.840 0.173 0.000 0.814 86 L CB 1.704 43.934 42.059 0.284 0.000 1.217 86 L HN 0.355 nan 8.230 nan 0.000 0.420 87 V N 3.708 123.669 119.914 0.078 0.000 2.581 87 V HA 0.569 4.682 4.120 -0.011 0.000 0.303 87 V C -0.364 175.838 176.094 0.179 0.000 1.041 87 V CA -0.609 61.747 62.300 0.093 0.000 0.907 87 V CB 1.628 33.457 31.823 0.010 0.000 0.994 87 V HN 0.593 nan 8.190 nan 0.000 0.442 88 F N 0.678 120.674 119.950 0.077 0.000 2.629 88 F HA 0.783 5.304 4.527 -0.010 0.000 0.316 88 F C -0.900 174.958 175.800 0.096 0.000 1.081 88 F CA -1.154 56.902 58.000 0.093 0.000 0.954 88 F CB 1.713 40.802 39.000 0.149 0.000 1.337 88 F HN 0.415 nan 8.300 nan 0.000 0.474 89 D N 1.564 122.082 120.400 0.198 0.000 2.373 89 D HA 0.239 4.872 4.640 -0.011 0.000 0.227 89 D C 0.833 177.217 176.300 0.141 0.000 1.091 89 D CA -0.313 53.721 54.000 0.057 0.000 0.840 89 D CB 1.942 42.795 40.800 0.089 0.000 1.060 89 D HN 0.469 nan 8.370 nan 0.000 0.502 90 V N 3.409 123.299 119.914 -0.039 0.000 2.828 90 V HA -0.212 3.901 4.120 -0.011 0.000 0.260 90 V C 2.225 178.374 176.094 0.091 0.000 1.101 90 V CA 2.444 64.785 62.300 0.069 0.000 1.123 90 V CB -0.743 31.059 31.823 -0.036 0.000 0.704 90 V HN 0.799 nan 8.190 nan 0.000 0.493 91 T N -2.834 111.759 114.554 0.064 0.000 3.086 91 T HA 0.438 4.781 4.350 -0.011 0.000 0.250 91 T C 0.552 175.293 174.700 0.067 0.000 1.074 91 T CA 0.548 62.679 62.100 0.051 0.000 0.988 91 T CB 0.273 69.159 68.868 0.030 0.000 0.988 91 T HN 0.414 nan 8.240 nan 0.000 0.530 92 A N 2.849 125.734 122.820 0.108 0.000 2.763 92 A HA 0.633 4.946 4.320 -0.011 0.000 0.325 92 A C -1.544 176.128 177.584 0.147 0.000 1.209 92 A CA -1.610 50.492 52.037 0.108 0.000 0.764 92 A CB 1.174 20.233 19.000 0.099 0.000 1.120 92 A HN 0.085 nan 8.150 nan 0.000 0.463 93 P HA -0.266 nan 4.420 nan 0.000 0.217 93 P C 1.227 178.600 177.300 0.121 0.000 1.148 93 P CA 1.383 64.549 63.100 0.110 0.000 0.834 93 P CB 0.115 31.851 31.700 0.060 0.000 0.783 94 N N 0.463 119.218 118.700 0.092 0.000 2.104 94 N HA -0.143 4.590 4.740 -0.011 0.000 0.190 94 N C 1.649 177.212 175.510 0.088 0.000 1.024 94 N CA 2.565 55.657 53.050 0.069 0.000 0.853 94 N CB -0.694 37.828 38.487 0.059 0.000 1.008 94 N HN 0.213 nan 8.380 nan 0.000 0.424 95 T N -2.542 112.101 114.554 0.148 0.000 2.962 95 T HA -0.097 4.246 4.350 -0.011 0.000 0.270 95 T C 1.748 176.549 174.700 0.169 0.000 1.088 95 T CA 0.505 62.725 62.100 0.200 0.000 1.127 95 T CB -0.615 68.403 68.868 0.251 0.000 0.883 95 T HN 0.231 nan 8.240 nan 0.000 0.493 96 F N 1.985 121.873 119.950 -0.103 0.000 2.270 96 F HA 0.359 4.880 4.527 -0.010 0.000 0.295 96 F C 2.075 177.593 175.800 -0.470 0.000 1.087 96 F CA 0.429 58.123 58.000 -0.511 0.000 1.365 96 F CB -0.051 38.537 39.000 -0.686 0.000 1.056 96 F HN -0.005 nan 8.300 nan 0.000 0.506 97 K N -0.325 119.881 120.400 -0.322 0.000 2.362 97 K HA -0.068 4.246 4.320 -0.011 0.000 0.200 97 K C 1.639 178.050 176.600 -0.315 0.000 1.046 97 K CA 1.492 57.560 56.287 -0.365 0.000 0.952 97 K CB -0.372 32.049 32.500 -0.131 0.000 0.753 97 K HN 0.410 nan 8.250 nan 0.000 0.466 98 T N -1.373 113.058 114.554 -0.206 0.000 3.081 98 T HA 0.134 4.477 4.350 -0.011 0.000 0.250 98 T C 1.739 176.400 174.700 -0.065 0.000 1.100 98 T CA -0.048 61.983 62.100 -0.115 0.000 1.038 98 T CB -0.135 68.743 68.868 0.017 0.000 0.962 98 T HN 0.031 nan 8.240 nan 0.000 0.516 99 L N 1.181 122.249 121.223 -0.258 0.000 2.043 99 L HA -0.150 4.183 4.340 -0.011 0.000 0.212 99 L C 2.610 179.502 176.870 0.036 0.000 1.075 99 L CA 1.649 56.344 54.840 -0.241 0.000 0.752 99 L CB -0.618 40.764 42.059 -1.128 0.000 0.891 99 L HN 0.262 nan 8.230 nan 0.000 0.432 100 D N -0.498 119.918 120.400 0.026 0.000 2.144 100 D HA -0.146 4.487 4.640 -0.011 0.000 0.199 100 D C 2.372 178.719 176.300 0.079 0.000 0.984 100 D CA 1.753 55.870 54.000 0.195 0.000 0.834 100 D CB 0.069 40.961 40.800 0.154 0.000 0.955 100 D HN 0.399 nan 8.370 nan 0.000 0.465 101 S N -0.612 115.069 115.700 -0.032 0.000 2.383 101 S HA -0.166 4.297 4.470 -0.011 0.000 0.227 101 S C 2.081 176.637 174.600 -0.073 0.000 1.026 101 S CA 0.524 58.648 58.200 -0.126 0.000 0.981 101 S CB -0.963 62.064 63.200 -0.289 0.000 0.818 101 S HN 0.392 nan 8.310 nan 0.000 0.472 102 W N 1.971 123.312 121.300 0.070 0.000 2.381 102 W HA 0.163 4.817 4.660 -0.010 0.000 0.301 102 W C 3.015 179.662 176.519 0.213 0.000 1.205 102 W CA 0.634 58.065 57.345 0.143 0.000 1.285 102 W CB -0.136 29.409 29.460 0.142 0.000 1.133 102 W HN 0.266 nan 8.180 nan 0.000 0.521 103 R N 0.772 121.509 120.500 0.394 0.000 2.073 103 R HA -0.174 4.159 4.340 -0.011 0.000 0.234 103 R C 1.579 178.047 176.300 0.281 0.000 1.134 103 R CA 2.199 58.461 56.100 0.271 0.000 0.952 103 R CB -0.510 29.789 30.300 -0.001 0.000 0.850 103 R HN 0.031 nan 8.270 nan 0.000 0.433 104 D N 0.126 120.623 120.400 0.162 0.000 2.144 104 D HA -0.174 4.459 4.640 -0.011 0.000 0.200 104 D C 1.743 178.093 176.300 0.083 0.000 0.978 104 D CA 1.286 55.342 54.000 0.094 0.000 0.833 104 D CB -0.171 40.641 40.800 0.020 0.000 0.961 104 D HN 0.366 nan 8.370 nan 0.000 0.470 105 E N 0.188 120.455 120.200 0.111 0.000 2.077 105 E HA -0.171 4.172 4.350 -0.011 0.000 0.193 105 E C 1.885 178.500 176.600 0.025 0.000 0.989 105 E CA 0.690 57.117 56.400 0.046 0.000 0.800 105 E CB -0.521 29.248 29.700 0.115 0.000 0.746 105 E HN 0.259 nan 8.360 nan 0.000 0.452 106 F N 0.739 120.778 119.950 0.148 0.000 2.102 106 F HA -0.102 4.417 4.527 -0.013 0.000 0.298 106 F C 1.839 177.626 175.800 -0.021 0.000 1.105 106 F CA 1.591 59.680 58.000 0.148 0.000 1.239 106 F CB -0.268 38.955 39.000 0.371 0.000 0.991 106 F HN 0.046 nan 8.300 nan 0.000 0.474 107 L N 0.025 121.322 121.223 0.125 0.000 2.042 107 L HA -0.272 4.061 4.340 -0.011 0.000 0.210 107 L C 2.510 179.251 176.870 -0.216 0.000 1.076 107 L CA 1.616 56.434 54.840 -0.035 0.000 0.749 107 L CB -0.785 41.345 42.059 0.119 0.000 0.893 107 L HN 0.229 nan 8.230 nan 0.000 0.432 108 I N -0.782 119.676 120.570 -0.187 0.000 2.179 108 I HA -0.272 3.891 4.170 -0.011 0.000 0.242 108 I C 2.696 178.613 176.117 -0.334 0.000 1.088 108 I CA 1.090 62.260 61.300 -0.217 0.000 1.357 108 I CB -0.285 37.612 38.000 -0.172 0.000 1.051 108 I HN 0.365 nan 8.210 nan 0.000 0.409 109 Q N 0.456 119.947 119.800 -0.515 0.000 2.123 109 Q HA -0.021 4.312 4.340 -0.011 0.000 0.199 109 Q C 2.305 177.937 176.000 -0.613 0.000 0.966 109 Q CA 1.652 57.044 55.803 -0.686 0.000 0.845 109 Q CB -0.355 27.582 28.738 -1.336 0.000 0.907 109 Q HN 0.541 nan 8.270 nan 0.000 0.439 110 A N 0.305 122.686 122.820 -0.731 0.000 2.081 110 A HA 0.073 4.386 4.320 -0.011 0.000 0.214 110 A C 0.889 178.214 177.584 -0.432 0.000 1.158 110 A CA 0.543 52.192 52.037 -0.646 0.000 0.724 110 A CB 0.107 18.410 19.000 -1.161 0.000 0.826 110 A HN 0.196 nan 8.150 nan 0.000 0.463 111 S N 0.309 115.783 115.700 -0.378 0.000 3.550 111 S HA -0.091 4.372 4.470 -0.011 0.000 0.372 111 S C -2.420 172.073 174.600 -0.179 0.000 0.966 111 S CA 0.620 58.684 58.200 -0.227 0.000 1.229 111 S CB -1.669 61.427 63.200 -0.173 0.000 0.917 111 S HN 0.607 nan 8.310 nan 0.000 0.496 112 P HA 0.325 nan 4.420 nan 0.000 0.274 112 P C 0.303 177.603 177.300 0.001 0.000 1.231 112 P CA -0.525 62.516 63.100 -0.098 0.000 0.790 112 P CB 0.565 32.149 31.700 -0.193 0.000 0.951 113 R N 1.768 122.299 120.500 0.052 0.000 2.490 113 R HA 0.185 4.518 4.340 -0.011 0.000 0.278 113 R C -0.283 176.072 176.300 0.092 0.000 1.069 113 R CA -0.127 56.004 56.100 0.052 0.000 1.080 113 R CB -0.077 30.250 30.300 0.045 0.000 1.030 113 R HN 0.518 nan 8.270 nan 0.000 0.491 114 D N 2.971 123.414 120.400 0.073 0.000 2.828 114 D HA -0.080 4.553 4.640 -0.011 0.000 0.241 114 D C -1.871 174.513 176.300 0.141 0.000 1.142 114 D CA 0.188 54.240 54.000 0.087 0.000 0.755 114 D CB -0.022 40.827 40.800 0.082 0.000 1.014 114 D HN 0.518 nan 8.370 nan 0.000 0.420 115 P HA -0.182 nan 4.420 nan 0.000 0.216 115 P C 1.246 178.694 177.300 0.246 0.000 1.154 115 P CA 1.124 64.337 63.100 0.189 0.000 0.865 115 P CB 0.179 31.949 31.700 0.118 0.000 0.789 116 E N -1.094 119.194 120.200 0.147 0.000 2.265 116 E HA -0.102 4.242 4.350 -0.011 0.000 0.196 116 E C 1.138 177.818 176.600 0.133 0.000 0.996 116 E CA 0.844 57.312 56.400 0.112 0.000 0.832 116 E CB -0.827 28.895 29.700 0.037 0.000 0.756 116 E HN 0.396 nan 8.360 nan 0.000 0.491 117 N N -0.284 118.505 118.700 0.148 0.000 2.205 117 N HA 0.013 4.746 4.740 -0.011 0.000 0.201 117 N C -0.107 175.480 175.510 0.128 0.000 1.128 117 N CA -0.199 52.918 53.050 0.111 0.000 0.867 117 N CB 0.288 38.813 38.487 0.063 0.000 0.996 117 N HN 0.067 nan 8.380 nan 0.000 0.503 118 F N 3.348 123.354 119.950 0.092 0.000 2.518 118 F HA 0.204 4.724 4.527 -0.011 0.000 0.359 118 F C -1.935 173.834 175.800 -0.052 0.000 1.118 118 F CA -1.739 56.269 58.000 0.013 0.000 1.287 118 F CB 0.661 39.667 39.000 0.010 0.000 1.132 118 F HN -0.099 nan 8.300 nan 0.000 0.587 119 P HA 0.128 nan 4.420 nan 0.000 0.269 119 P C -1.293 175.780 177.300 -0.379 0.000 1.252 119 P CA 0.529 63.337 63.100 -0.488 0.000 0.780 119 P CB 0.006 31.373 31.700 -0.555 0.000 0.829 120 F N 2.114 122.064 119.950 0.000 0.000 2.546 120 F HA 0.551 5.071 4.527 -0.012 0.000 0.320 120 F C -0.002 175.832 175.800 0.057 0.000 1.076 120 F CA -0.843 57.182 58.000 0.041 0.000 0.928 120 F CB 1.917 40.971 39.000 0.091 0.000 1.189 120 F HN -0.051 nan 8.300 nan 0.000 0.465 121 V N 3.406 123.479 119.914 0.264 0.000 2.623 121 V HA 0.435 4.548 4.120 -0.011 0.000 0.304 121 V C -0.851 175.412 176.094 0.281 0.000 1.054 121 V CA -0.843 61.597 62.300 0.233 0.000 0.882 121 V CB 1.874 33.746 31.823 0.081 0.000 1.002 121 V HN 0.488 nan 8.190 nan 0.000 0.424 122 V N 6.235 126.386 119.914 0.396 0.000 2.472 122 V HA 0.529 4.642 4.120 -0.011 0.000 0.290 122 V C -0.244 176.126 176.094 0.460 0.000 1.037 122 V CA -0.481 62.106 62.300 0.479 0.000 0.908 122 V CB 1.653 33.866 31.823 0.649 0.000 0.985 122 V HN 0.639 nan 8.190 nan 0.000 0.454 123 L N 4.236 125.646 121.223 0.311 0.000 2.343 123 L HA 0.636 4.969 4.340 -0.011 0.000 0.278 123 L C 0.611 177.425 176.870 -0.093 0.000 0.996 123 L CA -0.473 54.430 54.840 0.104 0.000 0.831 123 L CB 1.761 43.804 42.059 -0.026 0.000 1.232 123 L HN 0.760 nan 8.230 nan 0.000 0.413 124 G N 1.612 110.274 108.800 -0.229 0.000 2.475 124 G HA2 0.235 4.188 3.960 -0.011 0.000 0.322 124 G HA3 0.235 4.188 3.960 -0.011 0.000 0.322 124 G C -0.431 174.194 174.900 -0.459 0.000 1.044 124 G CA -0.242 44.361 45.100 -0.829 0.000 1.047 124 G HN 0.568 nan 8.290 nan 0.000 0.436 125 N N 1.240 119.685 118.700 -0.425 0.000 2.458 125 N HA 0.317 5.050 4.740 -0.011 0.000 0.271 125 N C 0.628 176.049 175.510 -0.148 0.000 1.210 125 N CA -0.493 52.434 53.050 -0.204 0.000 0.978 125 N CB 0.523 38.940 38.487 -0.117 0.000 1.206 125 N HN 0.486 nan 8.380 nan 0.000 0.536 126 K N 0.317 120.665 120.400 -0.088 0.000 3.251 126 K HA -0.133 4.180 4.320 -0.011 0.000 0.282 126 K C 0.811 177.375 176.600 -0.060 0.000 1.201 126 K CA 0.781 57.032 56.287 -0.059 0.000 0.827 126 K CB -2.121 30.361 32.500 -0.030 0.000 1.286 126 K HN 0.645 nan 8.250 nan 0.000 0.503 127 I N -1.402 119.125 120.570 -0.072 0.000 2.756 127 I HA -0.182 3.981 4.170 -0.011 0.000 0.262 127 I C 1.819 177.908 176.117 -0.046 0.000 1.225 127 I CA 1.564 62.832 61.300 -0.055 0.000 1.472 127 I CB -0.348 37.618 38.000 -0.058 0.000 1.094 127 I HN 0.176 nan 8.210 nan 0.000 0.454 128 D N 2.005 122.371 120.400 -0.057 0.000 2.348 128 D HA -0.055 4.578 4.640 -0.011 0.000 0.216 128 D C 0.930 177.208 176.300 -0.037 0.000 0.970 128 D CA 0.383 54.350 54.000 -0.055 0.000 0.889 128 D CB -0.082 40.667 40.800 -0.084 0.000 0.912 128 D HN 0.421 nan 8.370 nan 0.000 0.524 129 L N 1.611 122.817 121.223 -0.028 0.000 2.371 129 L HA 0.119 4.452 4.340 -0.011 0.000 0.272 129 L C 1.929 178.793 176.870 -0.009 0.000 1.124 129 L CA -0.505 54.328 54.840 -0.013 0.000 0.816 129 L CB 1.430 43.487 42.059 -0.004 0.000 1.129 129 L HN -0.018 nan 8.230 nan 0.000 0.448 130 E N 1.586 121.784 120.200 -0.004 0.000 2.208 130 E HA -0.159 4.184 4.350 -0.011 0.000 0.193 130 E C 0.473 177.074 176.600 0.002 0.000 0.988 130 E CA 0.665 57.064 56.400 -0.002 0.000 0.828 130 E CB -0.219 29.481 29.700 -0.001 0.000 0.763 130 E HN 0.702 nan 8.360 nan 0.000 0.478 131 N N 2.245 120.948 118.700 0.005 0.000 2.878 131 N HA -0.033 4.700 4.740 -0.011 0.000 0.282 131 N C -0.343 175.174 175.510 0.011 0.000 1.284 131 N CA -0.152 52.903 53.050 0.008 0.000 1.053 131 N CB -0.095 38.398 38.487 0.010 0.000 1.382 131 N HN 0.108 nan 8.380 nan 0.000 0.529 132 R N 0.443 120.948 120.500 0.008 0.000 2.570 132 R HA -0.007 4.326 4.340 -0.011 0.000 0.277 132 R C 0.335 176.643 176.300 0.014 0.000 1.039 132 R CA 0.528 56.636 56.100 0.013 0.000 1.065 132 R CB 0.573 30.878 30.300 0.009 0.000 0.964 132 R HN 0.351 nan 8.270 nan 0.000 0.428 133 Q N 2.290 122.102 119.800 0.021 0.000 2.157 133 Q HA 0.173 4.506 4.340 -0.011 0.000 0.235 133 Q C -0.802 175.191 176.000 -0.011 0.000 0.803 133 Q CA -0.121 55.689 55.803 0.011 0.000 0.967 133 Q CB 1.687 30.437 28.738 0.020 0.000 1.150 133 Q HN 0.374 nan 8.270 nan 0.000 0.482 134 V N 1.666 121.575 119.914 -0.008 0.000 2.370 134 V HA 0.520 4.633 4.120 -0.011 0.000 0.283 134 V C -0.018 176.025 176.094 -0.085 0.000 1.023 134 V CA -0.745 61.491 62.300 -0.106 0.000 0.857 134 V CB 1.177 32.927 31.823 -0.123 0.000 0.985 134 V HN 0.201 nan 8.190 nan 0.000 0.443 135 A N 3.823 126.568 122.820 -0.125 0.000 2.425 135 A HA 0.381 4.694 4.320 -0.011 0.000 0.249 135 A C 1.457 179.003 177.584 -0.063 0.000 1.084 135 A CA 0.210 52.205 52.037 -0.069 0.000 0.781 135 A CB 0.230 19.192 19.000 -0.063 0.000 1.019 135 A HN 0.867 nan 8.150 nan 0.000 0.490 136 T N 1.178 115.745 114.554 0.022 0.000 2.720 136 T HA -0.158 4.185 4.350 -0.011 0.000 0.268 136 T C 1.952 176.665 174.700 0.022 0.000 1.037 136 T CA 1.806 63.966 62.100 0.099 0.000 1.144 136 T CB -0.171 68.778 68.868 0.135 0.000 0.864 136 T HN 0.749 nan 8.240 nan 0.000 0.444 137 K N 0.958 121.357 120.400 -0.003 0.000 2.063 137 K HA -0.143 4.171 4.320 -0.011 0.000 0.208 137 K C 2.517 179.096 176.600 -0.035 0.000 1.048 137 K CA 1.239 57.517 56.287 -0.014 0.000 0.928 137 K CB -0.116 32.376 32.500 -0.013 0.000 0.713 137 K HN 0.197 nan 8.250 nan 0.000 0.442 138 R N 0.114 120.567 120.500 -0.079 0.000 2.066 138 R HA -0.111 4.222 4.340 -0.011 0.000 0.232 138 R C 2.170 178.420 176.300 -0.083 0.000 1.131 138 R CA 1.379 57.428 56.100 -0.086 0.000 0.955 138 R CB -0.305 29.881 30.300 -0.190 0.000 0.851 138 R HN 0.260 nan 8.270 nan 0.000 0.432 139 A N 0.873 123.516 122.820 -0.295 0.000 1.877 139 A HA -0.203 4.110 4.320 -0.011 0.000 0.216 139 A C 2.073 179.532 177.584 -0.208 0.000 1.186 139 A CA 1.470 53.309 52.037 -0.331 0.000 0.620 139 A CB -0.505 18.147 19.000 -0.580 0.000 0.822 139 A HN 0.512 nan 8.150 nan 0.000 0.443 140 Q N -0.616 119.053 119.800 -0.219 0.000 2.124 140 Q HA -0.099 4.234 4.340 -0.011 0.000 0.202 140 Q C 2.377 178.422 176.000 0.075 0.000 0.977 140 Q CA 1.313 57.082 55.803 -0.056 0.000 0.850 140 Q CB -0.399 28.355 28.738 0.026 0.000 0.901 140 Q HN 0.693 nan 8.270 nan 0.000 0.429 141 A N 0.209 123.083 122.820 0.089 0.000 1.902 141 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 141 A C 1.718 179.419 177.584 0.196 0.000 1.181 141 A CA 1.167 53.286 52.037 0.137 0.000 0.623 141 A CB -0.948 18.116 19.000 0.107 0.000 0.818 141 A HN 0.638 nan 8.150 nan 0.000 0.443 142 W N 0.174 121.508 121.300 0.057 0.000 2.379 142 W HA -0.210 4.443 4.660 -0.011 0.000 0.307 142 W C 2.276 178.792 176.519 -0.005 0.000 1.200 142 W CA 1.834 59.192 57.345 0.021 0.000 1.297 142 W CB -0.593 28.879 29.460 0.021 0.000 1.140 142 W HN 0.352 nan 8.180 nan 0.000 0.507 143 C N -0.706 118.705 119.300 0.185 0.000 2.425 143 C HA -0.213 4.240 4.460 -0.011 0.000 0.277 143 C C 2.469 177.418 174.990 -0.070 0.000 1.280 143 C CA 1.201 60.235 59.018 0.027 0.000 1.744 143 C CB -1.836 26.016 27.740 0.186 0.000 1.989 143 C HN 0.503 nan 8.230 nan 0.000 0.491 144 Y N 2.488 122.736 120.300 -0.088 0.000 2.200 144 Y HA -0.166 4.378 4.550 -0.010 0.000 0.290 144 Y C 2.755 178.565 175.900 -0.151 0.000 1.137 144 Y CA 1.864 59.912 58.100 -0.086 0.000 1.163 144 Y CB -0.494 37.939 38.460 -0.044 0.000 0.988 144 Y HN 0.403 nan 8.280 nan 0.000 0.518 145 S N -0.425 115.158 115.700 -0.195 0.000 2.442 145 S HA -0.108 4.355 4.470 -0.011 0.000 0.236 145 S C 1.354 175.696 174.600 -0.430 0.000 1.007 145 S CA 0.461 58.485 58.200 -0.293 0.000 0.965 145 S CB -0.244 62.802 63.200 -0.256 0.000 0.773 145 S HN 0.139 nan 8.310 nan 0.000 0.504 146 K N 1.989 122.064 120.400 -0.543 0.000 2.948 146 K HA 0.322 4.635 4.320 -0.011 0.000 0.323 146 K C 0.434 176.819 176.600 -0.359 0.000 1.015 146 K CA -0.291 55.688 56.287 -0.513 0.000 1.117 146 K CB -0.327 31.798 32.500 -0.625 0.000 1.264 146 K HN 0.185 nan 8.250 nan 0.000 0.486 147 N N 1.963 120.515 118.700 -0.245 0.000 3.209 147 N HA 0.027 4.760 4.740 -0.011 0.000 0.309 147 N C -1.134 174.264 175.510 -0.187 0.000 1.384 147 N CA 0.102 53.030 53.050 -0.202 0.000 1.173 147 N CB -1.163 37.269 38.487 -0.092 0.000 1.460 147 N HN 0.488 nan 8.380 nan 0.000 0.534 148 N N 0.496 119.028 118.700 -0.280 0.000 2.708 148 N HA -0.206 4.527 4.740 -0.011 0.000 0.255 148 N C -0.722 174.781 175.510 -0.012 0.000 1.046 148 N CA 0.607 53.567 53.050 -0.150 0.000 0.715 148 N CB -1.506 36.909 38.487 -0.119 0.000 0.895 148 N HN 0.577 nan 8.380 nan 0.000 0.545 149 I N -1.476 119.095 120.570 0.002 0.000 2.519 149 I HA 0.568 4.731 4.170 -0.011 0.000 0.287 149 I C -1.616 174.591 176.117 0.149 0.000 1.047 149 I CA -1.869 59.487 61.300 0.093 0.000 1.381 149 I CB 0.909 38.985 38.000 0.127 0.000 1.417 149 I HN 0.042 nan 8.210 nan 0.000 0.540 150 P HA 0.005 nan 4.420 nan 0.000 0.268 150 P C -1.511 175.931 177.300 0.238 0.000 1.205 150 P CA 0.455 63.643 63.100 0.147 0.000 0.771 150 P CB 0.444 32.260 31.700 0.194 0.000 0.858 151 Y N 3.560 123.807 120.300 -0.087 0.000 2.376 151 Y HA 0.595 5.139 4.550 -0.011 0.000 0.340 151 Y C -1.629 174.094 175.900 -0.294 0.000 0.965 151 Y CA -1.429 56.670 58.100 -0.002 0.000 1.078 151 Y CB 1.156 39.671 38.460 0.091 0.000 1.193 151 Y HN 0.175 nan 8.280 nan 0.000 0.452 152 F N 3.713 123.382 119.950 -0.468 0.000 2.540 152 F HA 0.452 4.972 4.527 -0.012 0.000 0.317 152 F C -0.382 175.014 175.800 -0.674 0.000 1.104 152 F CA -0.964 56.734 58.000 -0.504 0.000 0.913 152 F CB 1.993 40.843 39.000 -0.249 0.000 1.170 152 F HN 0.391 nan 8.300 nan 0.000 0.450 153 E N 1.922 121.881 120.200 -0.400 0.000 2.174 153 E HA 0.471 4.814 4.350 -0.011 0.000 0.282 153 E C -0.449 176.073 176.600 -0.130 0.000 0.992 153 E CA -0.472 55.753 56.400 -0.292 0.000 0.803 153 E CB 1.878 31.448 29.700 -0.216 0.000 1.090 153 E HN 0.695 nan 8.360 nan 0.000 0.396 154 T N -0.842 113.639 114.554 -0.122 0.000 2.888 154 T HA 0.569 4.912 4.350 -0.011 0.000 0.288 154 T C -0.377 174.274 174.700 -0.081 0.000 1.063 154 T CA -0.961 61.091 62.100 -0.078 0.000 1.010 154 T CB 1.901 70.730 68.868 -0.066 0.000 1.214 154 T HN 0.215 nan 8.240 nan 0.000 0.533 155 S N -0.732 114.926 115.700 -0.069 0.000 2.750 155 S HA 0.593 5.056 4.470 -0.011 0.000 0.276 155 S C 0.851 175.388 174.600 -0.105 0.000 1.165 155 S CA -0.141 58.001 58.200 -0.096 0.000 1.047 155 S CB 0.647 63.781 63.200 -0.111 0.000 1.056 155 S HN 1.146 nan 8.310 nan 0.000 0.481 156 A N 4.804 127.570 122.820 -0.089 0.000 1.968 156 A HA 0.068 4.381 4.320 -0.011 0.000 0.217 156 A C 1.940 179.311 177.584 -0.355 0.000 1.169 156 A CA 1.311 53.322 52.037 -0.044 0.000 0.638 156 A CB -0.358 18.734 19.000 0.154 0.000 0.812 156 A HN 0.787 nan 8.150 nan 0.000 0.446 157 K N -0.302 119.632 120.400 -0.777 0.000 2.057 157 K HA -0.104 4.210 4.320 -0.011 0.000 0.206 157 K C 1.005 177.213 176.600 -0.653 0.000 1.050 157 K CA 1.443 56.832 56.287 -1.496 0.000 0.935 157 K CB 0.014 31.802 32.500 -1.187 0.000 0.715 157 K HN 0.328 nan 8.250 nan 0.000 0.439 158 E N -0.342 119.646 120.200 -0.353 0.000 2.474 158 E HA 0.101 4.444 4.350 -0.011 0.000 0.195 158 E C -0.025 176.501 176.600 -0.123 0.000 1.039 158 E CA 0.522 56.806 56.400 -0.192 0.000 0.881 158 E CB 0.905 30.525 29.700 -0.135 0.000 0.970 158 E HN 0.383 nan 8.360 nan 0.000 0.486 159 A N 1.439 124.185 122.820 -0.123 0.000 2.687 159 A HA -0.218 4.095 4.320 -0.011 0.000 0.299 159 A C 0.204 177.770 177.584 -0.029 0.000 1.497 159 A CA 0.537 52.545 52.037 -0.047 0.000 0.751 159 A CB -2.522 16.464 19.000 -0.023 0.000 1.048 159 A HN 0.302 nan 8.150 nan 0.000 0.464 160 I N -0.514 120.031 120.570 -0.041 0.000 2.321 160 I HA 0.285 4.448 4.170 -0.011 0.000 0.291 160 I C 1.240 177.349 176.117 -0.013 0.000 0.998 160 I CA -0.017 61.267 61.300 -0.027 0.000 1.227 160 I CB 0.996 38.971 38.000 -0.042 0.000 1.368 160 I HN 0.571 nan 8.210 nan 0.000 0.466 161 N N 2.702 121.405 118.700 0.005 0.000 2.778 161 N HA -0.190 4.543 4.740 -0.011 0.000 0.249 161 N C 0.985 176.483 175.510 -0.020 0.000 1.069 161 N CA 0.269 53.327 53.050 0.014 0.000 0.831 161 N CB -0.372 38.136 38.487 0.035 0.000 1.142 161 N HN 0.446 nan 8.380 nan 0.000 0.573 162 V N 0.305 120.230 119.914 0.018 0.000 2.283 162 V HA -0.154 3.959 4.120 -0.011 0.000 0.243 162 V C 2.159 178.322 176.094 0.116 0.000 1.039 162 V CA 1.744 64.092 62.300 0.080 0.000 1.016 162 V CB -0.231 31.678 31.823 0.143 0.000 0.650 162 V HN 0.290 nan 8.190 nan 0.000 0.449 163 E N 0.176 120.446 120.200 0.118 0.000 2.077 163 E HA -0.239 4.104 4.350 -0.011 0.000 0.193 163 E C 2.269 178.889 176.600 0.034 0.000 0.989 163 E CA 1.332 57.820 56.400 0.146 0.000 0.800 163 E CB -0.284 29.489 29.700 0.121 0.000 0.746 163 E HN 0.658 nan 8.360 nan 0.000 0.452 164 Q N 0.715 120.500 119.800 -0.025 0.000 2.050 164 Q HA -0.087 4.246 4.340 -0.011 0.000 0.202 164 Q C 2.148 177.925 176.000 -0.372 0.000 0.980 164 Q CA 1.892 57.648 55.803 -0.077 0.000 0.840 164 Q CB -0.519 28.235 28.738 0.026 0.000 0.898 164 Q HN 0.303 nan 8.270 nan 0.000 0.424 165 A N -0.110 122.320 122.820 -0.649 0.000 1.883 165 A HA -0.168 4.145 4.320 -0.011 0.000 0.217 165 A C 1.826 178.877 177.584 -0.889 0.000 1.186 165 A CA 1.373 52.596 52.037 -1.357 0.000 0.624 165 A CB -0.865 17.538 19.000 -0.996 0.000 0.822 165 A HN 0.382 nan 8.150 nan 0.000 0.444 166 F N 0.101 119.719 119.950 -0.553 0.000 2.451 166 F HA -0.095 4.425 4.527 -0.011 0.000 0.299 166 F C 2.607 178.208 175.800 -0.333 0.000 1.101 166 F CA 1.416 59.082 58.000 -0.556 0.000 1.436 166 F CB -0.182 38.151 39.000 -1.112 0.000 1.074 166 F HN 0.326 nan 8.300 nan 0.000 0.553 167 Q N -0.771 118.969 119.800 -0.100 0.000 2.079 167 Q HA -0.145 4.188 4.340 -0.011 0.000 0.200 167 Q C 2.146 178.116 176.000 -0.051 0.000 0.974 167 Q CA 1.922 57.712 55.803 -0.021 0.000 0.840 167 Q CB -0.270 28.467 28.738 -0.001 0.000 0.898 167 Q HN 0.271 nan 8.270 nan 0.000 0.430 168 T N 0.978 115.454 114.554 -0.130 0.000 2.857 168 T HA -0.054 4.289 4.350 -0.011 0.000 0.266 168 T C 1.814 176.467 174.700 -0.080 0.000 1.048 168 T CA 0.737 62.806 62.100 -0.051 0.000 1.139 168 T CB -0.093 68.807 68.868 0.054 0.000 0.874 168 T HN 0.185 nan 8.240 nan 0.000 0.455 169 I N 1.348 121.806 120.570 -0.187 0.000 2.163 169 I HA -0.208 3.955 4.170 -0.011 0.000 0.243 169 I C 2.875 178.956 176.117 -0.059 0.000 1.085 169 I CA 1.227 62.429 61.300 -0.163 0.000 1.347 169 I CB -0.424 37.385 38.000 -0.318 0.000 1.044 169 I HN 0.192 nan 8.210 nan 0.000 0.408 170 A N 0.601 123.414 122.820 -0.011 0.000 1.898 170 A HA -0.238 4.075 4.320 -0.011 0.000 0.216 170 A C 2.433 180.025 177.584 0.014 0.000 1.181 170 A CA 1.746 53.807 52.037 0.039 0.000 0.620 170 A CB -0.625 18.426 19.000 0.085 0.000 0.819 170 A HN 0.358 nan 8.150 nan 0.000 0.442 171 R N -0.315 120.187 120.500 0.004 0.000 2.073 171 R HA -0.158 4.176 4.340 -0.011 0.000 0.234 171 R C 1.659 177.948 176.300 -0.017 0.000 1.134 171 R CA 1.877 57.979 56.100 0.003 0.000 0.952 171 R CB -0.298 30.009 30.300 0.012 0.000 0.850 171 R HN 0.497 nan 8.270 nan 0.000 0.433 172 N N 0.432 119.112 118.700 -0.034 0.000 2.270 172 N HA -0.081 4.653 4.740 -0.011 0.000 0.181 172 N C 1.434 176.878 175.510 -0.110 0.000 1.016 172 N CA 1.338 54.346 53.050 -0.069 0.000 0.870 172 N CB -0.271 38.172 38.487 -0.074 0.000 0.979 172 N HN 0.328 nan 8.380 nan 0.000 0.431 173 A N 0.690 123.458 122.820 -0.087 0.000 1.898 173 A HA -0.044 4.269 4.320 -0.011 0.000 0.216 173 A C 2.141 179.693 177.584 -0.053 0.000 1.181 173 A CA 0.834 52.820 52.037 -0.085 0.000 0.620 173 A CB -0.678 18.308 19.000 -0.024 0.000 0.819 173 A HN 0.228 nan 8.150 nan 0.000 0.442 174 L N 0.238 121.446 121.223 -0.025 0.000 2.046 174 L HA -0.154 4.179 4.340 -0.011 0.000 0.208 174 L C 2.297 179.153 176.870 -0.023 0.000 1.077 174 L CA 2.703 57.536 54.840 -0.011 0.000 0.747 174 L CB -0.606 41.454 42.059 0.002 0.000 0.896 174 L HN 0.489 nan 8.230 nan 0.000 0.432 175 K N -1.024 119.353 120.400 -0.037 0.000 2.032 175 K HA -0.290 4.024 4.320 -0.011 0.000 0.209 175 K C 2.242 178.809 176.600 -0.054 0.000 1.048 175 K CA 1.827 58.091 56.287 -0.040 0.000 0.927 175 K CB -0.227 32.247 32.500 -0.045 0.000 0.712 175 K HN 0.403 nan 8.250 nan 0.000 0.441 176 Q N 1.155 120.896 119.800 -0.098 0.000 2.084 176 Q HA -0.195 4.138 4.340 -0.011 0.000 0.202 176 Q C 1.976 177.948 176.000 -0.045 0.000 0.978 176 Q CA 1.817 57.549 55.803 -0.119 0.000 0.844 176 Q CB -0.260 28.316 28.738 -0.270 0.000 0.898 176 Q HN 0.301 nan 8.270 nan 0.000 0.426 177 E N -0.571 119.612 120.200 -0.029 0.000 2.085 177 E HA -0.149 4.194 4.350 -0.011 0.000 0.194 177 E C 1.821 178.425 176.600 0.006 0.000 0.994 177 E CA 1.835 58.237 56.400 0.004 0.000 0.801 177 E CB -0.272 29.434 29.700 0.010 0.000 0.743 177 E HN 0.499 nan 8.360 nan 0.000 0.453 178 T N 1.203 115.756 114.554 -0.002 0.000 2.708 178 T HA -0.139 4.204 4.350 -0.011 0.000 0.266 178 T C 1.724 176.427 174.700 0.004 0.000 1.037 178 T CA 1.484 63.585 62.100 0.002 0.000 1.146 178 T CB -0.207 68.660 68.868 -0.001 0.000 0.865 178 T HN 0.302 nan 8.240 nan 0.000 0.435 179 E N 0.389 120.589 120.200 -0.001 0.000 2.118 179 E HA -0.105 4.238 4.350 -0.011 0.000 0.195 179 E C 2.361 178.970 176.600 0.015 0.000 0.992 179 E CA 0.926 57.330 56.400 0.005 0.000 0.804 179 E CB -0.255 29.445 29.700 0.000 0.000 0.741 179 E HN 0.258 nan 8.360 nan 0.000 0.458 180 V N 1.496 121.423 119.914 0.021 0.000 2.261 180 V HA -0.263 3.850 4.120 -0.011 0.000 0.246 180 V C 2.077 178.185 176.094 0.024 0.000 1.047 180 V CA 1.909 64.228 62.300 0.031 0.000 1.015 180 V CB -0.455 31.395 31.823 0.044 0.000 0.642 180 V HN 0.239 nan 8.190 nan 0.000 0.446 181 E N -0.632 119.580 120.200 0.020 0.000 2.209 181 E HA -0.143 4.200 4.350 -0.011 0.000 0.196 181 E C 0.845 177.454 176.600 0.014 0.000 0.993 181 E CA 0.416 56.825 56.400 0.017 0.000 0.819 181 E CB 0.014 29.723 29.700 0.015 0.000 0.745 181 E HN 0.275 nan 8.360 nan 0.000 0.477 182 L N 0.000 121.231 121.223 0.013 0.000 2.949 182 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 182 L CA 0.000 54.847 54.840 0.011 0.000 0.813 182 L CB 0.000 42.065 42.059 0.010 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502