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 2hzm_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYDVEX DATA SEQUENCE XXXXXXXXXP NRIKLSKEVP FSYLIDEXXX XKPLNFRILK SFXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXESC SPWSLQISDI XXXXXXRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSR GTDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA DATA SEQUENCE HGNILIAAAL EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.052 0.000 1.182 2 V CA 0.000 62.330 62.300 0.050 0.000 1.235 2 V CB 0.000 31.858 31.823 0.059 0.000 1.184 3 Q N 2.087 121.923 119.800 0.060 0.000 2.322 3 Q HA 0.596 4.936 4.340 -0.000 0.000 0.265 3 Q C -0.855 175.191 176.000 0.078 0.000 0.985 3 Q CA 0.036 55.876 55.803 0.062 0.000 0.849 3 Q CB 1.741 30.515 28.738 0.059 0.000 1.274 3 Q HN 0.637 nan 8.270 nan 0.000 0.449 4 Q N 3.840 123.686 119.800 0.076 0.000 2.333 4 Q HA 0.507 4.847 4.340 -0.000 0.000 0.265 4 Q C -1.405 174.656 176.000 0.103 0.000 0.989 4 Q CA -0.480 55.380 55.803 0.095 0.000 0.842 4 Q CB 0.901 29.668 28.738 0.047 0.000 1.262 4 Q HN 0.633 nan 8.270 nan 0.000 0.451 5 L N 3.206 124.502 121.223 0.122 0.000 2.296 5 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 5 L C -0.405 176.535 176.870 0.118 0.000 1.023 5 L CA -0.437 54.466 54.840 0.104 0.000 0.812 5 L CB 1.663 43.767 42.059 0.075 0.000 1.223 5 L HN 0.789 nan 8.230 nan 0.000 0.421 6 S N 3.757 119.520 115.700 0.105 0.000 2.638 6 S HA 0.820 5.290 4.470 -0.000 0.000 0.274 6 S C -1.128 173.491 174.600 0.032 0.000 1.157 6 S CA -0.909 57.314 58.200 0.039 0.000 0.826 6 S CB 2.181 65.351 63.200 -0.049 0.000 1.139 6 S HN 0.441 nan 8.310 nan 0.000 0.474 7 L N 0.662 121.809 121.223 -0.126 0.000 2.393 7 L HA 0.730 5.070 4.340 -0.000 0.000 0.260 7 L C -1.700 175.066 176.870 -0.173 0.000 1.002 7 L CA -0.679 54.167 54.840 0.011 0.000 0.818 7 L CB 2.006 44.081 42.059 0.026 0.000 1.369 7 L HN 0.739 nan 8.230 nan 0.000 0.412 8 F N -0.211 119.803 119.950 0.108 0.000 2.588 8 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 8 F C 0.489 176.389 175.800 0.167 0.000 1.069 8 F CA -0.691 57.393 58.000 0.141 0.000 0.931 8 F CB 2.441 41.533 39.000 0.155 0.000 1.260 8 F HN 0.431 nan 8.300 nan 0.000 0.465 9 G N 0.009 109.013 108.800 0.340 0.000 2.576 9 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 9 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 9 G C -1.810 173.054 174.900 -0.061 0.000 1.442 9 G CA -0.660 44.533 45.100 0.154 0.000 0.792 9 G HN 0.926 nan 8.290 nan 0.000 0.491 10 S N -1.441 114.083 115.700 -0.294 0.000 2.651 10 S HA 0.865 5.335 4.470 -0.000 0.000 0.279 10 S C -0.655 173.897 174.600 -0.080 0.000 1.148 10 S CA -0.563 57.503 58.200 -0.224 0.000 0.837 10 S CB 1.783 64.693 63.200 -0.484 0.000 1.138 10 S HN 1.714 nan 8.310 nan 0.000 0.478 11 I N -1.998 118.594 120.570 0.037 0.000 3.095 11 I HA 0.887 5.057 4.170 -0.000 0.000 0.310 11 I C 0.196 176.397 176.117 0.140 0.000 1.196 11 I CA -1.288 60.063 61.300 0.086 0.000 0.985 11 I CB 1.511 39.585 38.000 0.124 0.000 1.250 11 I HN 0.851 nan 8.210 nan 0.000 0.446 12 G N 0.881 109.755 108.800 0.125 0.000 2.537 12 G HA2 0.198 4.158 3.960 -0.000 0.000 0.273 12 G HA3 0.198 4.158 3.960 -0.000 0.000 0.273 12 G C 0.071 175.108 174.900 0.228 0.000 1.189 12 G CA -0.244 44.938 45.100 0.138 0.000 0.881 12 G HN 0.795 nan 8.290 nan 0.000 0.535 13 D N 0.029 120.571 120.400 0.236 0.000 2.190 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 13 D C 1.817 178.278 176.300 0.268 0.000 0.992 13 D CA 1.055 55.252 54.000 0.327 0.000 0.854 13 D CB 0.082 41.020 40.800 0.231 0.000 0.936 13 D HN 0.367 nan 8.370 nan 0.000 0.462 14 D N -0.162 120.344 120.400 0.177 0.000 2.182 14 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 14 D C 1.965 178.344 176.300 0.132 0.000 0.986 14 D CA 1.171 55.254 54.000 0.137 0.000 0.847 14 D CB -0.349 40.506 40.800 0.091 0.000 0.942 14 D HN 0.302 nan 8.370 nan 0.000 0.467 15 G N -0.917 107.965 108.800 0.136 0.000 3.042 15 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 15 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 15 G C 1.234 176.195 174.900 0.100 0.000 1.166 15 G CA -0.262 44.900 45.100 0.104 0.000 0.767 15 G HN 0.182 nan 8.290 nan 0.000 0.546 16 Y N 1.946 122.233 120.300 -0.022 0.000 2.081 16 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 16 Y C 2.229 178.081 175.900 -0.081 0.000 1.163 16 Y CA 1.976 59.970 58.100 -0.177 0.000 1.135 16 Y CB -0.082 38.189 38.460 -0.314 0.000 0.970 16 Y HN 0.201 nan 8.280 nan 0.000 0.498 17 D N 0.268 120.608 120.400 -0.100 0.000 2.123 17 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 17 D C 2.469 178.678 176.300 -0.152 0.000 0.992 17 D CA 1.455 55.373 54.000 -0.136 0.000 0.833 17 D CB -0.489 40.344 40.800 0.055 0.000 0.954 17 D HN 0.412 nan 8.370 nan 0.000 0.455 18 L N 0.444 121.632 121.223 -0.059 0.000 1.994 18 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 18 L C 2.461 179.297 176.870 -0.056 0.000 1.071 18 L CA 0.999 55.834 54.840 -0.009 0.000 0.745 18 L CB -0.283 41.815 42.059 0.066 0.000 0.892 18 L HN 0.068 nan 8.230 nan 0.000 0.431 19 L N 0.136 121.311 121.223 -0.079 0.000 2.042 19 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 19 L C 2.430 179.117 176.870 -0.305 0.000 1.076 19 L CA 1.703 56.451 54.840 -0.155 0.000 0.749 19 L CB -0.648 41.349 42.059 -0.102 0.000 0.893 19 L HN 0.180 nan 8.230 nan 0.000 0.432 20 I N -0.930 119.406 120.570 -0.390 0.000 2.163 20 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 20 I C 2.487 178.402 176.117 -0.336 0.000 1.085 20 I CA 1.583 62.624 61.300 -0.430 0.000 1.347 20 I CB -1.347 36.179 38.000 -0.790 0.000 1.044 20 I HN 0.273 nan 8.210 nan 0.000 0.408 21 S N 0.302 115.832 115.700 -0.283 0.000 2.368 21 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 21 S C 1.999 176.477 174.600 -0.203 0.000 1.030 21 S CA 1.873 59.956 58.200 -0.195 0.000 0.999 21 S CB -0.374 62.756 63.200 -0.116 0.000 0.844 21 S HN 0.502 nan 8.310 nan 0.000 0.459 22 T N 3.067 117.472 114.554 -0.247 0.000 2.746 22 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 22 T C 1.747 176.209 174.700 -0.396 0.000 1.039 22 T CA 0.996 62.893 62.100 -0.337 0.000 1.142 22 T CB -0.452 68.081 68.868 -0.558 0.000 0.866 22 T HN 0.258 nan 8.240 nan 0.000 0.444 23 L N 0.752 121.668 121.223 -0.511 0.000 2.141 23 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 23 L C 2.853 179.404 176.870 -0.531 0.000 1.094 23 L CA 1.079 55.476 54.840 -0.738 0.000 0.763 23 L CB -1.077 40.123 42.059 -1.431 0.000 0.908 23 L HN 0.297 nan 8.230 nan 0.000 0.437 24 T N -1.260 113.137 114.554 -0.263 0.000 2.821 24 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 24 T C 1.927 176.584 174.700 -0.072 0.000 1.046 24 T CA 1.791 63.879 62.100 -0.019 0.000 1.139 24 T CB -0.158 68.703 68.868 -0.012 0.000 0.871 24 T HN 0.334 nan 8.240 nan 0.000 0.454 25 T N 2.053 116.530 114.554 -0.129 0.000 2.770 25 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 25 T C 2.007 176.639 174.700 -0.113 0.000 1.039 25 T CA 0.724 62.761 62.100 -0.105 0.000 1.142 25 T CB -0.302 68.499 68.868 -0.111 0.000 0.868 25 T HN 0.307 nan 8.240 nan 0.000 0.435 26 I N 1.896 122.365 120.570 -0.169 0.000 2.226 26 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 26 I C 2.746 178.794 176.117 -0.114 0.000 1.100 26 I CA 1.484 62.691 61.300 -0.155 0.000 1.374 26 I CB -0.396 37.477 38.000 -0.213 0.000 1.057 26 I HN 0.329 nan 8.210 nan 0.000 0.413 27 S N 0.061 115.695 115.700 -0.111 0.000 2.470 27 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 27 S C 1.818 176.417 174.600 -0.002 0.000 1.006 27 S CA 0.536 58.712 58.200 -0.040 0.000 0.934 27 S CB 0.330 63.543 63.200 0.022 0.000 0.778 27 S HN 0.595 nan 8.310 nan 0.000 0.517 28 G N 1.328 110.124 108.800 -0.008 0.000 2.184 28 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 28 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 28 G C -0.095 174.826 174.900 0.034 0.000 0.975 28 G CA 0.264 45.366 45.100 0.003 0.000 0.642 28 G HN 0.567 nan 8.290 nan 0.000 0.536 29 N N 0.628 119.377 118.700 0.081 0.000 2.402 29 N HA 0.606 5.346 4.740 -0.000 0.000 0.294 29 N C -2.667 172.908 175.510 0.108 0.000 1.203 29 N CA -1.261 51.848 53.050 0.098 0.000 0.838 29 N CB 2.483 41.048 38.487 0.130 0.000 1.306 29 N HN 0.129 nan 8.380 nan 0.000 0.510 30 P HA 0.272 nan 4.420 nan 0.000 0.276 30 P C -2.744 174.364 177.300 -0.320 0.000 1.244 30 P CA -1.139 61.919 63.100 -0.071 0.000 0.801 30 P CB 0.186 31.860 31.700 -0.043 0.000 1.006 31 P HA 0.263 nan 4.420 nan 0.000 0.282 31 P C -0.668 176.375 177.300 -0.428 0.000 1.274 31 P CA 0.079 62.594 63.100 -0.976 0.000 0.770 31 P CB 0.625 31.897 31.700 -0.712 0.000 0.867 32 L N 4.233 125.219 121.223 -0.394 0.000 2.265 32 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 32 L C 0.609 177.508 176.870 0.048 0.000 1.033 32 L CA -1.281 53.488 54.840 -0.118 0.000 0.814 32 L CB 1.103 43.107 42.059 -0.092 0.000 1.203 32 L HN 0.225 nan 8.230 nan 0.000 0.423 33 L N 5.461 126.733 121.223 0.082 0.000 2.453 33 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 33 L C -0.396 176.690 176.870 0.359 0.000 1.182 33 L CA 0.554 55.480 54.840 0.144 0.000 0.858 33 L CB -0.092 41.915 42.059 -0.087 0.000 1.120 33 L HN 0.492 nan 8.230 nan 0.000 0.474 34 Y N 2.268 122.791 120.300 0.371 0.000 2.689 34 Y HA 0.677 5.227 4.550 0.000 0.000 0.333 34 Y C -1.192 174.884 175.900 0.293 0.000 1.208 34 Y CA -1.681 56.634 58.100 0.358 0.000 1.055 34 Y CB 1.141 39.705 38.460 0.173 0.000 1.304 34 Y HN 0.714 nan 8.280 nan 0.000 0.455 35 N N 0.082 118.784 118.700 0.003 0.000 2.610 35 N HA 0.756 5.496 4.740 -0.000 0.000 0.264 35 N C -1.936 173.590 175.510 0.026 0.000 1.348 35 N CA -0.255 52.670 53.050 -0.209 0.000 0.819 35 N CB 2.296 40.449 38.487 -0.556 0.000 1.521 35 N HN 1.153 nan 8.380 nan 0.000 0.497 36 S N -0.212 115.504 115.700 0.027 0.000 2.533 36 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 36 S C -1.757 172.837 174.600 -0.010 0.000 1.143 36 S CA -0.927 57.302 58.200 0.047 0.000 0.891 36 S CB 1.127 64.426 63.200 0.166 0.000 1.105 36 S HN 0.765 nan 8.310 nan 0.000 0.468 37 L N 2.189 123.386 121.223 -0.043 0.000 2.313 37 L HA 0.846 5.186 4.340 -0.000 0.000 0.283 37 L C -1.179 175.687 176.870 -0.005 0.000 1.013 37 L CA -0.017 54.795 54.840 -0.047 0.000 0.816 37 L CB 1.034 43.077 42.059 -0.026 0.000 1.236 37 L HN 1.056 nan 8.230 nan 0.000 0.419 38 C N 2.246 121.403 119.300 -0.239 0.000 2.563 38 C HA 0.875 5.335 4.460 -0.000 0.000 0.314 38 C C -0.084 174.745 174.990 -0.269 0.000 1.199 38 C CA -0.630 58.211 59.018 -0.296 0.000 1.564 38 C CB 1.574 28.857 27.740 -0.762 0.000 2.173 38 C HN 0.883 nan 8.230 nan 0.000 0.485 39 T N -0.326 114.206 114.554 -0.037 0.000 2.841 39 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 39 T C -0.814 173.886 174.700 0.000 0.000 1.000 39 T CA -0.517 61.570 62.100 -0.021 0.000 0.977 39 T CB 1.221 70.196 68.868 0.179 0.000 0.979 39 T HN 0.441 nan 8.240 nan 0.000 0.446 40 V N 2.480 122.238 119.914 -0.259 0.000 2.581 40 V HA 0.695 4.815 4.120 -0.000 0.000 0.303 40 V C -1.090 174.740 176.094 -0.440 0.000 1.041 40 V CA -0.824 61.417 62.300 -0.098 0.000 0.907 40 V CB 1.275 33.107 31.823 0.014 0.000 0.994 40 V HN 0.965 nan 8.190 nan 0.000 0.442 41 W N 2.998 124.304 121.300 0.011 0.000 2.950 41 W HA 0.783 5.443 4.660 -0.000 0.000 0.340 41 W C -0.278 176.381 176.519 0.234 0.000 1.139 41 W CA -0.912 56.490 57.345 0.095 0.000 1.188 41 W CB 1.602 31.154 29.460 0.154 0.000 1.426 41 W HN 0.557 nan 8.180 nan 0.000 0.531 42 K N 0.535 121.154 120.400 0.365 0.000 2.482 42 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 42 K C -3.004 173.385 176.600 -0.352 0.000 0.969 42 K CA -2.219 54.129 56.287 0.101 0.000 0.842 42 K CB 2.130 34.631 32.500 0.003 0.000 1.359 42 K HN -0.033 nan 8.250 nan 0.000 0.441 43 P HA -0.060 nan 4.420 nan 0.000 0.265 43 P C -0.866 176.222 177.300 -0.353 0.000 1.193 43 P CA -0.182 62.436 63.100 -0.804 0.000 0.765 43 P CB 0.342 31.749 31.700 -0.489 0.000 0.823 44 N N 5.237 123.763 118.700 -0.290 0.000 2.414 44 N HA -0.042 4.698 4.740 -0.000 0.000 0.268 44 N C -1.111 174.220 175.510 -0.297 0.000 1.286 44 N CA -1.263 51.571 53.050 -0.359 0.000 0.896 44 N CB 0.219 38.214 38.487 -0.820 0.000 1.093 44 N HN 0.283 nan 8.380 nan 0.000 0.480 45 P HA -0.139 nan 4.420 nan 0.000 0.220 45 P C 1.191 178.421 177.300 -0.117 0.000 1.148 45 P CA 0.865 63.888 63.100 -0.128 0.000 0.803 45 P CB 0.246 31.887 31.700 -0.099 0.000 0.782 46 S N -1.336 114.243 115.700 -0.202 0.000 2.469 46 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 46 S C 1.535 176.146 174.600 0.019 0.000 0.998 46 S CA 0.685 58.803 58.200 -0.136 0.000 0.957 46 S CB -0.867 62.209 63.200 -0.208 0.000 0.764 46 S HN 0.035 nan 8.310 nan 0.000 0.514 47 Y N 1.639 121.925 120.300 -0.022 0.000 2.500 47 Y HA 0.295 4.845 4.550 -0.000 0.000 0.270 47 Y C 0.414 176.299 175.900 -0.024 0.000 1.134 47 Y CA -1.032 57.055 58.100 -0.021 0.000 1.293 47 Y CB -0.548 37.897 38.460 -0.025 0.000 1.063 47 Y HN 0.193 nan 8.280 nan 0.000 0.534 48 D N 0.792 121.253 120.400 0.102 0.000 3.617 48 D HA -0.130 4.510 4.640 -0.000 0.000 0.226 48 D C -0.995 175.333 176.300 0.047 0.000 1.125 48 D CA 0.463 54.493 54.000 0.049 0.000 1.083 48 D CB -0.774 40.050 40.800 0.041 0.000 0.833 48 D HN -0.006 nan 8.370 nan 0.000 0.399 49 V N 2.441 122.373 119.914 0.030 0.000 2.443 49 V HA 0.210 4.330 4.120 -0.000 0.000 0.293 49 V C 0.611 176.710 176.094 0.009 0.000 1.021 49 V CA -0.711 61.603 62.300 0.023 0.000 0.848 49 V CB 2.159 34.000 31.823 0.029 0.000 0.998 49 V HN 0.203 nan 8.190 nan 0.000 0.424 62 N N 2.822 121.585 118.700 0.105 0.000 2.400 62 N HA 0.110 4.850 4.740 -0.000 0.000 0.267 62 N C 0.320 175.975 175.510 0.242 0.000 1.208 62 N CA 0.111 53.250 53.050 0.149 0.000 0.951 62 N CB 0.885 39.464 38.487 0.154 0.000 1.227 62 N HN 0.259 nan 8.380 nan 0.000 0.488 63 R N 1.654 122.273 120.500 0.199 0.000 2.531 63 R HA 0.441 4.781 4.340 -0.000 0.000 0.273 63 R C 0.271 176.702 176.300 0.218 0.000 1.070 63 R CA -0.364 55.891 56.100 0.258 0.000 1.112 63 R CB 1.267 31.674 30.300 0.178 0.000 1.049 63 R HN 0.401 nan 8.270 nan 0.000 0.508 64 I N 1.823 122.539 120.570 0.243 0.000 2.404 64 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 64 I C -0.121 176.122 176.117 0.210 0.000 0.992 64 I CA -0.516 60.832 61.300 0.081 0.000 1.149 64 I CB 1.691 39.565 38.000 -0.209 0.000 1.315 64 I HN 0.341 nan 8.210 nan 0.000 0.446 65 K N 6.494 126.979 120.400 0.142 0.000 2.274 65 K HA 0.516 4.836 4.320 -0.000 0.000 0.262 65 K C -1.599 175.072 176.600 0.120 0.000 0.961 65 K CA -0.699 55.696 56.287 0.181 0.000 0.833 65 K CB 1.224 33.821 32.500 0.160 0.000 1.102 65 K HN 0.330 nan 8.250 nan 0.000 0.436 66 L N 2.556 123.863 121.223 0.140 0.000 2.295 66 L HA 0.446 4.786 4.340 -0.000 0.000 0.285 66 L C -0.360 176.680 176.870 0.283 0.000 1.035 66 L CA 0.114 54.997 54.840 0.072 0.000 0.806 66 L CB 1.417 43.291 42.059 -0.309 0.000 1.214 66 L HN 0.667 nan 8.230 nan 0.000 0.426 67 S N 3.801 119.766 115.700 0.442 0.000 2.540 67 S HA 0.892 5.362 4.470 -0.000 0.000 0.275 67 S C -1.045 173.722 174.600 0.278 0.000 1.123 67 S CA -0.660 57.768 58.200 0.380 0.000 0.907 67 S CB 1.258 64.562 63.200 0.174 0.000 1.081 67 S HN 0.690 nan 8.310 nan 0.000 0.476 68 K N 1.749 122.181 120.400 0.053 0.000 2.533 68 K HA 0.600 4.920 4.320 -0.000 0.000 0.284 68 K C -1.322 175.173 176.600 -0.175 0.000 1.025 68 K CA -0.998 55.169 56.287 -0.201 0.000 0.900 68 K CB 0.931 33.032 32.500 -0.665 0.000 1.519 68 K HN 0.495 nan 8.250 nan 0.000 0.432 69 E N 1.448 121.531 120.200 -0.195 0.000 2.248 69 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 69 E C -1.235 175.200 176.600 -0.275 0.000 1.008 69 E CA -0.796 55.502 56.400 -0.170 0.000 0.856 69 E CB 1.930 31.574 29.700 -0.093 0.000 1.120 69 E HN 0.330 nan 8.360 nan 0.000 0.397 70 V N 3.086 122.815 119.914 -0.310 0.000 2.769 70 V HA 0.404 4.524 4.120 -0.000 0.000 0.312 70 V C -2.281 173.574 176.094 -0.397 0.000 1.061 70 V CA -2.193 59.867 62.300 -0.400 0.000 0.931 70 V CB 2.241 33.842 31.823 -0.369 0.000 1.010 70 V HN 0.716 nan 8.190 nan 0.000 0.433 71 P HA 0.126 nan 4.420 nan 0.000 0.271 71 P C 0.495 177.732 177.300 -0.104 0.000 1.216 71 P CA 0.054 63.026 63.100 -0.213 0.000 0.776 71 P CB 0.622 32.209 31.700 -0.188 0.000 0.881 72 F N 1.770 121.723 119.950 0.004 0.000 2.161 72 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 72 F C 2.641 178.498 175.800 0.094 0.000 1.089 72 F CA 2.496 60.520 58.000 0.040 0.000 1.282 72 F CB -0.925 38.099 39.000 0.038 0.000 1.010 72 F HN 0.323 nan 8.300 nan 0.000 0.485 73 S N -1.297 114.586 115.700 0.304 0.000 2.488 73 S HA -0.266 4.204 4.470 -0.000 0.000 0.246 73 S C 1.530 176.273 174.600 0.239 0.000 0.992 73 S CA 1.111 59.455 58.200 0.240 0.000 0.963 73 S CB -1.080 62.242 63.200 0.203 0.000 0.754 73 S HN 0.417 nan 8.310 nan 0.000 0.519 74 Y N 0.936 121.229 120.300 -0.011 0.000 2.511 74 Y HA 0.438 4.988 4.550 -0.000 0.000 0.279 74 Y C 1.565 177.422 175.900 -0.071 0.000 1.157 74 Y CA -0.381 57.687 58.100 -0.052 0.000 1.300 74 Y CB -0.092 38.315 38.460 -0.088 0.000 1.052 74 Y HN 0.290 nan 8.280 nan 0.000 0.529 75 L N -0.720 120.562 121.223 0.099 0.000 2.878 75 L HA 0.281 4.621 4.340 -0.000 0.000 0.253 75 L C 0.244 177.192 176.870 0.130 0.000 1.135 75 L CA -0.004 54.849 54.840 0.021 0.000 0.943 75 L CB 0.446 42.446 42.059 -0.100 0.000 1.307 75 L HN -0.104 nan 8.230 nan 0.000 0.545 76 I N -3.773 116.899 120.570 0.170 0.000 2.648 76 I HA 0.624 4.794 4.170 -0.000 0.000 0.304 76 I C -0.716 175.442 176.117 0.069 0.000 1.009 76 I CA -0.599 60.790 61.300 0.149 0.000 1.114 76 I CB 1.832 39.929 38.000 0.161 0.000 1.293 76 I HN -0.201 nan 8.210 nan 0.000 0.449 77 D N 2.122 122.538 120.400 0.028 0.000 2.466 77 D HA 0.541 5.181 4.640 -0.000 0.000 0.271 77 D C -0.775 175.522 176.300 -0.006 0.000 1.193 77 D CA 0.253 54.255 54.000 0.003 0.000 1.103 77 D CB 0.742 41.537 40.800 -0.008 0.000 1.184 77 D HN 0.843 nan 8.370 nan 0.000 0.593 84 P HA -0.088 nan 4.420 nan 0.000 0.268 84 P C -1.129 176.127 177.300 -0.073 0.000 1.171 84 P CA -0.099 62.972 63.100 -0.050 0.000 0.761 84 P CB 0.334 32.009 31.700 -0.043 0.000 0.786 85 L N 3.390 124.564 121.223 -0.081 0.000 2.261 85 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 85 L C 0.748 177.539 176.870 -0.132 0.000 1.059 85 L CA 0.299 55.065 54.840 -0.123 0.000 0.816 85 L CB -0.362 41.612 42.059 -0.143 0.000 1.191 85 L HN 0.790 nan 8.230 nan 0.000 0.431 86 N N 1.409 120.026 118.700 -0.139 0.000 3.364 86 N HA 0.178 4.918 4.740 -0.000 0.000 0.294 86 N C 0.632 176.114 175.510 -0.047 0.000 1.562 86 N CA -0.596 52.401 53.050 -0.089 0.000 0.862 86 N CB 0.344 38.789 38.487 -0.071 0.000 1.691 86 N HN 0.215 nan 8.380 nan 0.000 0.572 87 F N 0.430 120.395 119.950 0.025 0.000 2.192 87 F HA 0.079 4.606 4.527 -0.000 0.000 0.301 87 F C 2.149 178.103 175.800 0.256 0.000 1.079 87 F CA 0.715 58.799 58.000 0.140 0.000 1.303 87 F CB -0.392 38.673 39.000 0.108 0.000 1.024 87 F HN 0.321 nan 8.300 nan 0.000 0.494 88 R N 1.113 121.176 120.500 -0.728 0.000 2.152 88 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 88 R C 2.199 178.447 176.300 -0.085 0.000 1.117 88 R CA 1.752 57.605 56.100 -0.412 0.000 0.981 88 R CB -0.723 29.250 30.300 -0.546 0.000 0.870 88 R HN 0.441 nan 8.270 nan 0.000 0.451 89 I N 1.108 121.627 120.570 -0.085 0.000 2.381 89 I HA -0.304 3.866 4.170 -0.000 0.000 0.255 89 I C 1.890 178.012 176.117 0.008 0.000 1.140 89 I CA 1.248 62.506 61.300 -0.070 0.000 1.404 89 I CB -0.357 37.621 38.000 -0.036 0.000 1.075 89 I HN 0.197 nan 8.210 nan 0.000 0.433 90 L N 0.424 121.780 121.223 0.222 0.000 2.465 90 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 90 L C 2.278 179.326 176.870 0.295 0.000 1.145 90 L CA 1.002 56.094 54.840 0.420 0.000 0.834 90 L CB -0.569 41.764 42.059 0.458 0.000 0.944 90 L HN 0.299 nan 8.230 nan 0.000 0.451 91 K N 0.291 120.780 120.400 0.147 0.000 2.167 91 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 91 K C 1.791 178.403 176.600 0.020 0.000 1.052 91 K CA 1.232 57.595 56.287 0.128 0.000 0.956 91 K CB -0.071 32.509 32.500 0.133 0.000 0.735 91 K HN 0.262 nan 8.250 nan 0.000 0.451 92 S N 0.535 116.141 115.700 -0.155 0.000 2.906 92 S HA 0.114 4.584 4.470 -0.000 0.000 0.234 92 S C 0.136 174.500 174.600 -0.394 0.000 0.973 92 S CA -0.280 57.747 58.200 -0.288 0.000 1.036 92 S CB -0.709 62.253 63.200 -0.396 0.000 0.798 92 S HN 0.063 nan 8.310 nan 0.000 0.498 160 S N 1.268 116.982 115.700 0.023 0.000 2.579 160 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 160 S C 0.954 175.583 174.600 0.048 0.000 1.345 160 S CA -0.171 58.047 58.200 0.029 0.000 1.031 160 S CB 0.237 63.450 63.200 0.022 0.000 0.892 160 S HN 0.791 nan 8.310 nan 0.000 0.529 161 C N 3.885 123.228 119.300 0.072 0.000 2.563 161 C HA 0.769 5.229 4.460 -0.000 0.000 0.358 161 C C 1.202 176.257 174.990 0.109 0.000 1.336 161 C CA -0.422 58.678 59.018 0.136 0.000 2.454 161 C CB -0.436 27.417 27.740 0.189 0.000 2.448 161 C HN 0.946 nan 8.230 nan 0.000 0.670 162 S N 1.059 116.823 115.700 0.106 0.000 2.661 162 S HA 0.631 5.101 4.470 -0.000 0.000 0.265 162 S C -2.835 171.707 174.600 -0.097 0.000 1.225 162 S CA -0.773 57.379 58.200 -0.080 0.000 0.986 162 S CB -0.266 62.770 63.200 -0.273 0.000 1.008 162 S HN 0.765 nan 8.310 nan 0.000 0.565 163 P HA 0.409 nan 4.420 nan 0.000 0.279 163 P C -1.397 175.757 177.300 -0.243 0.000 1.239 163 P CA -0.141 62.890 63.100 -0.115 0.000 0.789 163 P CB 0.270 31.904 31.700 -0.110 0.000 0.933 164 W N 0.331 121.611 121.300 -0.033 0.000 3.127 164 W HA 0.460 5.120 4.660 -0.000 0.000 0.330 164 W C -0.186 176.316 176.519 -0.027 0.000 1.187 164 W CA -0.439 56.889 57.345 -0.030 0.000 1.198 164 W CB 1.326 30.763 29.460 -0.037 0.000 1.408 164 W HN 0.085 nan 8.180 nan 0.000 0.529 165 S N 3.057 118.911 115.700 0.256 0.000 2.499 165 S HA 0.638 5.108 4.470 -0.000 0.000 0.279 165 S C -1.034 173.650 174.600 0.140 0.000 1.219 165 S CA -0.536 57.753 58.200 0.148 0.000 1.062 165 S CB 0.256 63.523 63.200 0.112 0.000 0.978 165 S HN 0.542 nan 8.310 nan 0.000 0.489 166 L N 5.091 126.355 121.223 0.068 0.000 2.305 166 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 166 L C -0.858 176.019 176.870 0.012 0.000 1.013 166 L CA -0.306 54.539 54.840 0.009 0.000 0.819 166 L CB 1.274 43.300 42.059 -0.055 0.000 1.227 166 L HN 0.763 nan 8.230 nan 0.000 0.417 167 Q N 5.495 125.308 119.800 0.022 0.000 2.397 167 Q HA 0.622 4.962 4.340 -0.000 0.000 0.275 167 Q C -1.443 174.577 176.000 0.033 0.000 1.090 167 Q CA -0.674 55.148 55.803 0.033 0.000 0.809 167 Q CB 3.424 32.196 28.738 0.057 0.000 1.362 167 Q HN 0.608 nan 8.270 nan 0.000 0.431 168 I N 1.730 122.319 120.570 0.032 0.000 2.478 168 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 168 I C -0.540 175.608 176.117 0.050 0.000 1.042 168 I CA -0.525 60.800 61.300 0.043 0.000 1.067 168 I CB 1.953 39.969 38.000 0.027 0.000 1.233 168 I HN 0.623 nan 8.210 nan 0.000 0.431 169 S N 3.506 119.244 115.700 0.062 0.000 2.607 169 S HA 0.895 5.364 4.470 -0.000 0.000 0.303 169 S C -1.117 173.516 174.600 0.055 0.000 1.086 169 S CA -0.663 57.571 58.200 0.057 0.000 0.995 169 S CB 2.575 65.813 63.200 0.064 0.000 1.084 169 S HN 0.690 nan 8.310 nan 0.000 0.507 170 D N -0.425 120.004 120.400 0.048 0.000 2.599 170 D HA 0.490 5.130 4.640 -0.000 0.000 0.252 170 D C -0.489 175.834 176.300 0.039 0.000 1.232 170 D CA -0.846 53.179 54.000 0.042 0.000 0.819 170 D CB 0.452 41.275 40.800 0.039 0.000 1.401 170 D HN 0.404 nan 8.370 nan 0.000 0.429 179 S N -1.449 114.269 115.700 0.029 0.000 2.558 179 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 179 S C 1.035 175.662 174.600 0.044 0.000 0.975 179 S CA 0.191 58.410 58.200 0.032 0.000 0.912 179 S CB 0.054 63.267 63.200 0.023 0.000 0.776 179 S HN 0.274 nan 8.310 nan 0.000 0.526 180 V N -1.956 117.988 119.914 0.050 0.000 3.155 180 V HA 0.788 4.908 4.120 -0.000 0.000 0.313 180 V C -0.123 176.023 176.094 0.087 0.000 1.162 180 V CA -1.019 61.323 62.300 0.070 0.000 1.048 180 V CB 1.349 33.205 31.823 0.055 0.000 1.092 180 V HN 0.117 nan 8.190 nan 0.000 0.447 181 S N 1.701 117.476 115.700 0.126 0.000 2.513 181 S HA 0.648 5.118 4.470 -0.000 0.000 0.276 181 S C -0.499 174.169 174.600 0.113 0.000 1.254 181 S CA -0.548 57.735 58.200 0.138 0.000 1.053 181 S CB 0.201 63.544 63.200 0.240 0.000 0.958 181 S HN 0.892 nan 8.310 nan 0.000 0.491 182 M N 4.668 124.320 119.600 0.087 0.000 2.197 182 M HA 0.411 4.891 4.480 -0.000 0.000 0.301 182 M C -1.098 175.243 176.300 0.069 0.000 0.987 182 M CA -0.355 54.990 55.300 0.075 0.000 0.921 182 M CB 1.499 34.134 32.600 0.059 0.000 1.569 182 M HN 0.822 nan 8.290 nan 0.000 0.431 183 Q N 2.441 122.283 119.800 0.071 0.000 2.331 183 Q HA 0.499 4.839 4.340 -0.000 0.000 0.272 183 Q C -1.494 174.538 176.000 0.055 0.000 1.062 183 Q CA -0.616 55.224 55.803 0.062 0.000 0.806 183 Q CB 2.590 31.371 28.738 0.071 0.000 1.312 183 Q HN 0.665 nan 8.270 nan 0.000 0.431 184 T N 3.953 118.536 114.554 0.048 0.000 2.806 184 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 184 T C -0.283 174.443 174.700 0.044 0.000 0.966 184 T CA -0.199 61.928 62.100 0.044 0.000 1.060 184 T CB 0.304 69.196 68.868 0.039 0.000 0.927 184 T HN 0.406 nan 8.240 nan 0.000 0.485 185 I N 2.416 123.011 120.570 0.042 0.000 2.436 185 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 185 I C -0.056 176.083 176.117 0.036 0.000 1.010 185 I CA -1.092 60.232 61.300 0.040 0.000 1.098 185 I CB 1.685 39.707 38.000 0.037 0.000 1.266 185 I HN 0.628 nan 8.210 nan 0.000 0.434 186 A N 6.073 128.912 122.820 0.032 0.000 2.288 186 A HA 0.675 4.995 4.320 -0.000 0.000 0.320 186 A C -0.546 177.050 177.584 0.022 0.000 1.217 186 A CA -0.357 51.695 52.037 0.025 0.000 0.840 186 A CB 1.003 20.016 19.000 0.021 0.000 1.179 186 A HN 0.782 nan 8.150 nan 0.000 0.504 187 E N 1.483 121.696 120.200 0.021 0.000 2.340 187 E HA 0.667 5.016 4.350 -0.000 0.000 0.273 187 E C -1.262 175.347 176.600 0.015 0.000 0.891 187 E CA -0.393 56.019 56.400 0.021 0.000 0.757 187 E CB 2.181 31.900 29.700 0.032 0.000 1.231 187 E HN 0.564 nan 8.360 nan 0.000 0.439 188 T N 2.799 117.359 114.554 0.011 0.000 2.868 188 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 188 T C -1.421 173.290 174.700 0.019 0.000 1.224 188 T CA -0.672 61.433 62.100 0.008 0.000 1.012 188 T CB 0.949 69.813 68.868 -0.007 0.000 1.221 188 T HN 0.353 nan 8.240 nan 0.000 0.499 189 I N 3.605 124.188 120.570 0.022 0.000 2.377 189 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 189 I C -0.041 176.097 176.117 0.035 0.000 0.987 189 I CA -0.782 60.540 61.300 0.036 0.000 1.185 189 I CB 1.423 39.441 38.000 0.029 0.000 1.341 189 I HN 0.625 nan 8.210 nan 0.000 0.455 190 I N 6.554 127.162 120.570 0.064 0.000 2.331 190 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 190 I C 0.977 177.137 176.117 0.072 0.000 0.998 190 I CA -0.203 61.136 61.300 0.065 0.000 1.267 190 I CB 1.590 39.647 38.000 0.096 0.000 1.386 190 I HN 0.506 nan 8.210 nan 0.000 0.476 191 L N 4.743 125.991 121.223 0.041 0.000 2.357 191 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 191 L C 0.653 177.540 176.870 0.028 0.000 1.075 191 L CA 0.344 55.199 54.840 0.026 0.000 0.830 191 L CB 0.084 42.150 42.059 0.012 0.000 0.996 191 L HN 0.802 nan 8.230 nan 0.000 0.467 192 S N -1.663 114.057 115.700 0.034 0.000 2.656 192 S HA 0.594 5.064 4.470 -0.000 0.000 0.265 192 S C -0.776 173.841 174.600 0.027 0.000 1.132 192 S CA -0.276 57.943 58.200 0.032 0.000 0.819 192 S CB 1.614 64.823 63.200 0.016 0.000 1.119 192 S HN 0.101 nan 8.310 nan 0.000 0.476 193 S N -0.106 115.608 115.700 0.024 0.000 2.656 193 S HA 1.008 5.478 4.470 -0.000 0.000 0.273 193 S C -0.682 173.925 174.600 0.011 0.000 1.168 193 S CA -0.453 57.755 58.200 0.013 0.000 0.817 193 S CB 0.918 64.125 63.200 0.012 0.000 1.146 193 S HN 2.495 nan 8.310 nan 0.000 0.475 194 A N -0.685 122.138 122.820 0.005 0.000 2.586 194 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 194 A C 0.142 177.728 177.584 0.003 0.000 1.062 194 A CA 0.023 52.063 52.037 0.006 0.000 0.666 194 A CB 0.382 19.385 19.000 0.005 0.000 1.281 194 A HN 2.867 nan 8.150 nan 0.000 0.421 195 G N 0.021 108.824 108.800 0.004 0.000 2.409 195 G HA2 0.043 4.003 3.960 -0.000 0.000 0.421 195 G HA3 0.043 4.003 3.960 -0.000 0.000 0.421 195 G C 0.347 175.250 174.900 0.005 0.000 1.259 195 G CA 0.253 45.355 45.100 0.004 0.000 1.011 195 G HN 0.927 nan 8.290 nan 0.000 0.497 196 K N 0.130 120.533 120.400 0.005 0.000 2.002 196 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 196 K C 0.962 177.567 176.600 0.008 0.000 1.048 196 K CA 1.756 58.047 56.287 0.007 0.000 0.930 196 K CB -0.159 32.346 32.500 0.007 0.000 0.714 196 K HN 0.411 nan 8.250 nan 0.000 0.438 197 N N 0.457 119.161 118.700 0.007 0.000 3.044 197 N HA 0.049 4.789 4.740 -0.000 0.000 0.254 197 N C -0.295 175.216 175.510 0.001 0.000 1.253 197 N CA -0.322 52.732 53.050 0.007 0.000 0.944 197 N CB 1.350 39.842 38.487 0.010 0.000 1.217 197 N HN 0.059 nan 8.380 nan 0.000 0.498 198 S N -1.067 114.636 115.700 0.005 0.000 2.556 198 S HA 0.002 4.472 4.470 -0.000 0.000 0.216 198 S C 0.930 175.535 174.600 0.007 0.000 0.970 198 S CA -0.660 57.542 58.200 0.004 0.000 0.912 198 S CB -0.116 63.090 63.200 0.011 0.000 0.790 198 S HN 0.384 nan 8.310 nan 0.000 0.504 199 S N 0.955 116.661 115.700 0.010 0.000 2.579 199 S HA 0.274 4.744 4.470 -0.000 0.000 0.275 199 S C 1.161 175.747 174.600 -0.023 0.000 1.345 199 S CA -0.230 57.982 58.200 0.019 0.000 1.031 199 S CB 1.191 64.407 63.200 0.027 0.000 0.892 199 S HN 0.266 nan 8.310 nan 0.000 0.529 200 V N 2.446 122.341 119.914 -0.031 0.000 2.469 200 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 200 V C 2.594 178.519 176.094 -0.282 0.000 1.064 200 V CA 2.652 64.838 62.300 -0.191 0.000 1.066 200 V CB -0.830 30.805 31.823 -0.313 0.000 0.667 200 V HN 1.108 nan 8.190 nan 0.000 0.461 201 S N -0.887 114.755 115.700 -0.098 0.000 2.368 201 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 201 S C 2.153 176.743 174.600 -0.016 0.000 1.030 201 S CA 2.123 60.338 58.200 0.025 0.000 0.999 201 S CB -0.341 62.968 63.200 0.181 0.000 0.844 201 S HN 0.730 nan 8.310 nan 0.000 0.459 202 S N 1.358 117.047 115.700 -0.019 0.000 2.387 202 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 202 S C 1.761 176.333 174.600 -0.047 0.000 1.026 202 S CA 1.103 59.300 58.200 -0.006 0.000 0.972 202 S CB -0.432 62.769 63.200 0.002 0.000 0.814 202 S HN 0.476 nan 8.310 nan 0.000 0.477 203 L N 0.789 121.949 121.223 -0.105 0.000 2.079 203 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 203 L C 2.529 179.291 176.870 -0.181 0.000 1.081 203 L CA 0.895 55.655 54.840 -0.134 0.000 0.752 203 L CB -0.515 41.445 42.059 -0.165 0.000 0.896 203 L HN 0.327 nan 8.230 nan 0.000 0.433 204 M N -0.576 118.840 119.600 -0.306 0.000 2.156 204 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 204 M C 1.951 178.238 176.300 -0.021 0.000 1.067 204 M CA 1.615 56.710 55.300 -0.341 0.000 1.131 204 M CB -1.389 30.674 32.600 -0.895 0.000 1.368 204 M HN 0.340 nan 8.290 nan 0.000 0.416 205 N N 0.089 118.814 118.700 0.042 0.000 2.120 205 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 205 N C 1.819 177.407 175.510 0.130 0.000 1.024 205 N CA 1.091 54.224 53.050 0.140 0.000 0.852 205 N CB -0.333 38.230 38.487 0.126 0.000 1.003 205 N HN 0.446 nan 8.380 nan 0.000 0.424 206 G N 1.291 110.127 108.800 0.060 0.000 2.450 206 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 206 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 206 G C 1.334 176.272 174.900 0.063 0.000 1.130 206 G CA 0.520 45.648 45.100 0.048 0.000 0.760 206 G HN 0.202 nan 8.290 nan 0.000 0.557 207 L N 0.016 121.282 121.223 0.071 0.000 2.591 207 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 207 L C 1.894 178.924 176.870 0.267 0.000 1.133 207 L CA 0.461 55.365 54.840 0.108 0.000 0.880 207 L CB 0.091 42.158 42.059 0.014 0.000 1.033 207 L HN 0.386 nan 8.230 nan 0.000 0.450 208 G N -1.231 107.751 108.800 0.304 0.000 2.131 208 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.201 208 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.201 208 G C -0.330 174.732 174.900 0.270 0.000 1.000 208 G CA -0.576 44.749 45.100 0.374 0.000 0.680 208 G HN 0.169 nan 8.290 nan 0.000 0.514 209 Y N -0.698 119.685 120.300 0.138 0.000 2.509 209 Y HA 0.687 5.237 4.550 -0.000 0.000 0.341 209 Y C 0.608 176.654 175.900 0.243 0.000 1.038 209 Y CA -0.694 57.503 58.100 0.163 0.000 1.089 209 Y CB 2.260 40.811 38.460 0.151 0.000 1.241 209 Y HN 0.622 nan 8.280 nan 0.000 0.468 210 V N -0.315 119.815 119.914 0.360 0.000 2.914 210 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 210 V C -0.731 175.546 176.094 0.306 0.000 1.084 210 V CA -1.504 61.003 62.300 0.345 0.000 0.963 210 V CB 1.739 33.621 31.823 0.099 0.000 1.025 210 V HN 0.672 nan 8.190 nan 0.000 0.432 211 F N 1.951 121.861 119.950 -0.067 0.000 2.607 211 F HA 0.283 4.810 4.527 -0.000 0.000 0.374 211 F C 1.187 176.753 175.800 -0.391 0.000 1.104 211 F CA 1.151 58.715 58.000 -0.727 0.000 1.296 211 F CB 0.925 39.508 39.000 -0.695 0.000 1.085 211 F HN 1.001 nan 8.300 nan 0.000 0.584 212 E N 4.709 124.086 120.200 -1.372 0.000 2.444 212 E HA 0.144 4.494 4.350 -0.000 0.000 0.203 212 E C -0.966 175.014 176.600 -1.034 0.000 0.847 212 E CA -0.095 55.779 56.400 -0.876 0.000 1.142 212 E CB 0.501 29.943 29.700 -0.429 0.000 1.125 212 E HN 0.493 nan 8.360 nan 0.000 0.521 213 F N 0.888 119.966 119.950 -1.453 0.000 2.668 213 F HA 0.414 4.941 4.527 -0.000 0.000 0.309 213 F C -1.953 173.535 175.800 -0.520 0.000 1.117 213 F CA -0.621 56.828 58.000 -0.919 0.000 0.951 213 F CB 1.959 40.382 39.000 -0.961 0.000 1.323 213 F HN -0.063 nan 8.300 nan 0.000 0.451 214 Q N 3.982 123.282 119.800 -0.833 0.000 2.289 214 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 214 Q C -2.147 173.465 176.000 -0.647 0.000 1.038 214 Q CA -0.695 54.815 55.803 -0.489 0.000 0.812 214 Q CB 2.659 31.383 28.738 -0.024 0.000 1.300 214 Q HN 0.695 nan 8.270 nan 0.000 0.427 215 Y N 1.417 121.466 120.300 -0.418 0.000 2.615 215 Y HA 0.835 5.385 4.550 -0.000 0.000 0.341 215 Y C -2.102 173.776 175.900 -0.035 0.000 1.089 215 Y CA -1.404 56.556 58.100 -0.233 0.000 1.049 215 Y CB 1.367 39.735 38.460 -0.153 0.000 1.296 215 Y HN 0.568 nan 8.280 nan 0.000 0.470 216 L N 2.396 123.770 121.223 0.252 0.000 2.408 216 L HA 0.842 5.182 4.340 -0.000 0.000 0.268 216 L C -0.771 176.285 176.870 0.311 0.000 0.986 216 L CA -0.195 54.741 54.840 0.159 0.000 0.820 216 L CB 2.357 44.428 42.059 0.019 0.000 1.303 216 L HN 1.011 nan 8.230 nan 0.000 0.411 217 T N 2.854 117.543 114.554 0.226 0.000 2.863 217 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 217 T C -0.450 174.280 174.700 0.051 0.000 1.009 217 T CA -0.522 61.720 62.100 0.237 0.000 0.989 217 T CB 1.121 70.171 68.868 0.302 0.000 1.004 217 T HN 0.544 nan 8.240 nan 0.000 0.455 218 I N 1.925 122.535 120.570 0.066 0.000 2.534 218 I HA 0.718 4.888 4.170 -0.000 0.000 0.288 218 I C 0.477 176.578 176.117 -0.028 0.000 1.077 218 I CA -0.691 60.583 61.300 -0.043 0.000 1.051 218 I CB 1.973 39.999 38.000 0.043 0.000 1.234 218 I HN 1.082 nan 8.210 nan 0.000 0.425 219 G N 4.589 113.222 108.800 -0.278 0.000 2.570 219 G HA2 0.683 4.643 3.960 -0.000 0.000 0.310 219 G HA3 0.683 4.643 3.960 -0.000 0.000 0.310 219 G C -1.519 173.403 174.900 0.037 0.000 1.266 219 G CA -0.431 44.652 45.100 -0.027 0.000 0.825 219 G HN 0.559 nan 8.290 nan 0.000 0.483 220 V N -1.787 118.324 119.914 0.329 0.000 2.876 220 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 220 V C -0.668 175.606 176.094 0.300 0.000 1.085 220 V CA -0.998 61.471 62.300 0.281 0.000 0.945 220 V CB 1.341 33.233 31.823 0.114 0.000 1.017 220 V HN 1.236 nan 8.190 nan 0.000 0.428 221 K N 2.003 122.422 120.400 0.032 0.000 2.395 221 K HA 0.860 5.180 4.320 -0.000 0.000 0.247 221 K C -1.773 174.551 176.600 -0.461 0.000 0.973 221 K CA -0.627 55.588 56.287 -0.121 0.000 0.828 221 K CB 2.357 34.664 32.500 -0.322 0.000 1.272 221 K HN 0.485 nan 8.250 nan 0.000 0.439 222 F N 0.883 120.656 119.950 -0.295 0.000 2.540 222 F HA 0.464 4.991 4.527 -0.000 0.000 0.317 222 F C -0.880 174.705 175.800 -0.360 0.000 1.104 222 F CA -0.971 56.863 58.000 -0.276 0.000 0.913 222 F CB 1.373 40.277 39.000 -0.160 0.000 1.170 222 F HN 0.346 nan 8.300 nan 0.000 0.450 223 F N 3.630 123.632 119.950 0.086 0.000 2.410 223 F HA 0.594 5.121 4.527 0.000 0.000 0.349 223 F C 0.250 176.050 175.800 -0.001 0.000 1.117 223 F CA -0.530 57.472 58.000 0.004 0.000 1.104 223 F CB 0.975 39.964 39.000 -0.018 0.000 1.122 223 F HN 0.282 nan 8.300 nan 0.000 0.483 224 M N 1.958 121.643 119.600 0.142 0.000 2.821 224 M HA 0.432 4.912 4.480 -0.000 0.000 0.294 224 M C -0.208 176.082 176.300 -0.017 0.000 1.195 224 M CA -1.398 53.920 55.300 0.032 0.000 0.784 224 M CB 1.447 34.031 32.600 -0.027 0.000 1.755 224 M HN 0.190 nan 8.290 nan 0.000 0.477 225 K N 0.581 120.914 120.400 -0.112 0.000 2.258 225 K HA 0.190 4.510 4.320 -0.000 0.000 0.264 225 K C -0.396 176.060 176.600 -0.240 0.000 1.007 225 K CA 0.387 56.506 56.287 -0.280 0.000 0.941 225 K CB 0.040 32.231 32.500 -0.514 0.000 0.966 225 K HN 0.759 nan 8.250 nan 0.000 0.480 226 H N -0.399 118.690 119.070 0.030 0.000 2.969 226 H HA -0.191 4.365 4.556 -0.000 0.000 0.269 226 H C 0.869 176.215 175.328 0.031 0.000 1.230 226 H CA 0.375 56.454 56.048 0.051 0.000 1.123 226 H CB -1.542 28.250 29.762 0.050 0.000 1.289 226 H HN 1.044 nan 8.280 nan 0.000 0.364 227 G N -0.546 108.307 108.800 0.088 0.000 2.184 227 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 227 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 227 G C 0.288 175.191 174.900 0.005 0.000 0.975 227 G CA 0.127 45.264 45.100 0.060 0.000 0.642 227 G HN 0.504 nan 8.290 nan 0.000 0.536 228 L N 1.321 122.541 121.223 -0.006 0.000 2.499 228 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 228 L C 0.336 177.112 176.870 -0.157 0.000 1.195 228 L CA 0.201 54.984 54.840 -0.095 0.000 0.882 228 L CB 0.296 42.322 42.059 -0.055 0.000 1.133 228 L HN 0.221 nan 8.230 nan 0.000 0.483 229 I N 5.790 126.125 120.570 -0.392 0.000 2.498 229 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 229 I C -1.143 174.730 176.117 -0.406 0.000 1.032 229 I CA -0.833 60.193 61.300 -0.456 0.000 1.073 229 I CB 1.890 39.435 38.000 -0.757 0.000 1.251 229 I HN 0.371 nan 8.210 nan 0.000 0.426 230 L N 6.057 127.173 121.223 -0.177 0.000 2.322 230 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 230 L C -0.426 176.505 176.870 0.102 0.000 1.014 230 L CA -0.280 54.540 54.840 -0.033 0.000 0.815 230 L CB 1.513 43.560 42.059 -0.019 0.000 1.247 230 L HN 0.498 nan 8.230 nan 0.000 0.421 231 E N 3.712 124.008 120.200 0.160 0.000 2.185 231 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 231 E C -1.359 175.440 176.600 0.332 0.000 0.879 231 E CA -0.831 55.743 56.400 0.290 0.000 0.756 231 E CB 2.471 32.359 29.700 0.312 0.000 1.152 231 E HN 0.203 nan 8.360 nan 0.000 0.416 232 L N 4.642 126.108 121.223 0.404 0.000 2.276 232 L HA 0.262 4.602 4.340 -0.000 0.000 0.286 232 L C -0.634 176.526 176.870 0.484 0.000 1.024 232 L CA 0.096 55.177 54.840 0.401 0.000 0.826 232 L CB 0.658 42.946 42.059 0.382 0.000 1.211 232 L HN 0.545 nan 8.230 nan 0.000 0.422 233 Q N 3.633 123.708 119.800 0.459 0.000 2.553 233 Q HA 0.608 4.948 4.340 -0.000 0.000 0.293 233 Q C -1.523 174.584 176.000 0.179 0.000 1.038 233 Q CA -1.166 54.852 55.803 0.359 0.000 0.777 233 Q CB 2.362 31.277 28.738 0.295 0.000 1.487 233 Q HN 0.434 nan 8.270 nan 0.000 0.426 234 K N 0.720 121.126 120.400 0.010 0.000 2.318 234 K HA 0.670 4.990 4.320 -0.000 0.000 0.249 234 K C -1.032 175.464 176.600 -0.174 0.000 0.942 234 K CA -0.624 55.476 56.287 -0.311 0.000 0.808 234 K CB 1.941 34.093 32.500 -0.582 0.000 1.189 234 K HN 0.506 nan 8.250 nan 0.000 0.428 235 I N 1.151 121.506 120.570 -0.358 0.000 2.608 235 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 235 I C -0.884 175.091 176.117 -0.237 0.000 1.049 235 I CA -0.818 60.434 61.300 -0.080 0.000 1.063 235 I CB 1.711 39.697 38.000 -0.023 0.000 1.248 235 I HN 0.382 nan 8.210 nan 0.000 0.424 236 W N 4.708 125.998 121.300 -0.016 0.000 2.785 236 W HA 0.383 5.043 4.660 -0.000 0.000 0.333 236 W C -0.754 175.773 176.519 0.012 0.000 1.062 236 W CA -0.616 56.714 57.345 -0.026 0.000 1.233 236 W CB 2.198 31.611 29.460 -0.078 0.000 1.413 236 W HN 0.476 nan 8.180 nan 0.000 0.489 237 Q N 1.999 121.924 119.800 0.207 0.000 2.257 237 Q HA 0.477 4.817 4.340 -0.000 0.000 0.255 237 Q C -0.474 175.564 176.000 0.064 0.000 0.920 237 Q CA -0.579 55.271 55.803 0.078 0.000 0.927 237 Q CB 1.753 30.613 28.738 0.203 0.000 1.229 237 Q HN 0.217 nan 8.270 nan 0.000 0.433 238 I N 3.036 123.579 120.570 -0.045 0.000 2.297 238 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 238 I C 0.119 176.232 176.117 -0.007 0.000 1.033 238 I CA -0.302 60.991 61.300 -0.013 0.000 1.253 238 I CB 0.408 38.383 38.000 -0.041 0.000 1.396 238 I HN 0.752 nan 8.210 nan 0.000 0.476 239 E N 4.498 124.722 120.200 0.041 0.000 2.263 239 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 239 E C 0.567 177.193 176.600 0.044 0.000 0.923 239 E CA -0.607 55.835 56.400 0.070 0.000 0.802 239 E CB 1.795 31.558 29.700 0.104 0.000 1.228 239 E HN 0.418 nan 8.360 nan 0.000 0.417 240 E N 0.766 120.995 120.200 0.047 0.000 2.160 240 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 240 E C 0.983 177.596 176.600 0.021 0.000 0.991 240 E CA 1.447 57.858 56.400 0.019 0.000 0.810 240 E CB 0.058 29.771 29.700 0.022 0.000 0.742 240 E HN 0.444 nan 8.360 nan 0.000 0.466 241 A N 0.634 123.476 122.820 0.035 0.000 2.462 241 A HA 0.494 4.814 4.320 -0.000 0.000 0.261 241 A C 0.519 178.124 177.584 0.035 0.000 1.323 241 A CA 0.514 52.570 52.037 0.032 0.000 0.913 241 A CB -0.023 18.998 19.000 0.035 0.000 1.028 241 A HN 0.220 nan 8.150 nan 0.000 0.511 242 G N -0.239 108.583 108.800 0.037 0.000 2.428 242 G HA2 0.040 4.000 3.960 -0.000 0.000 0.681 242 G HA3 0.040 4.000 3.960 -0.000 0.000 0.681 242 G C -1.381 173.557 174.900 0.063 0.000 1.340 242 G CA -1.004 44.123 45.100 0.044 0.000 0.915 242 G HN 0.258 nan 8.290 nan 0.000 0.645 243 N N -0.294 118.453 118.700 0.078 0.000 2.492 243 N HA 0.781 5.521 4.740 -0.000 0.000 0.289 243 N C -0.477 175.135 175.510 0.170 0.000 1.133 243 N CA -0.230 52.896 53.050 0.128 0.000 0.961 243 N CB 1.774 40.339 38.487 0.130 0.000 1.186 243 N HN 0.606 nan 8.380 nan 0.000 0.493 244 S N 0.170 115.988 115.700 0.197 0.000 2.619 244 S HA 0.149 4.619 4.470 -0.000 0.000 0.280 244 S C -0.629 173.975 174.600 0.007 0.000 1.150 244 S CA -0.759 57.511 58.200 0.118 0.000 0.978 244 S CB 2.005 65.246 63.200 0.068 0.000 1.041 244 S HN 0.506 nan 8.310 nan 0.000 0.485 245 Q N 3.529 123.199 119.800 -0.216 0.000 2.324 245 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 245 Q C 0.567 176.319 176.000 -0.413 0.000 1.080 245 Q CA -0.083 55.267 55.803 -0.755 0.000 0.907 245 Q CB 0.113 28.268 28.738 -0.971 0.000 1.274 245 Q HN 0.756 nan 8.270 nan 0.000 0.434 246 I N 2.477 122.853 120.570 -0.324 0.000 2.286 246 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 246 I C 1.807 177.805 176.117 -0.198 0.000 1.115 246 I CA 1.478 62.672 61.300 -0.177 0.000 1.392 246 I CB -0.189 37.748 38.000 -0.105 0.000 1.065 246 I HN 0.658 nan 8.210 nan 0.000 0.418 247 T N -1.355 113.014 114.554 -0.309 0.000 3.278 247 T HA 0.132 4.482 4.350 -0.000 0.000 0.251 247 T C 0.737 175.264 174.700 -0.288 0.000 1.039 247 T CA -0.254 61.689 62.100 -0.262 0.000 0.935 247 T CB -0.873 67.815 68.868 -0.300 0.000 1.034 247 T HN 0.318 nan 8.240 nan 0.000 0.575 248 S N 0.559 116.096 115.700 -0.270 0.000 2.563 248 S HA 0.401 4.871 4.470 -0.000 0.000 0.294 248 S C 1.639 176.163 174.600 -0.127 0.000 1.279 248 S CA 0.101 58.176 58.200 -0.208 0.000 1.069 248 S CB 0.040 63.155 63.200 -0.143 0.000 0.828 248 S HN 1.377 nan 8.310 nan 0.000 0.497 249 G N 2.074 110.811 108.800 -0.106 0.000 2.232 249 G HA2 0.137 4.097 3.960 -0.000 0.000 0.226 249 G HA3 0.137 4.097 3.960 -0.000 0.000 0.226 249 G C 0.476 175.367 174.900 -0.015 0.000 0.996 249 G CA -0.076 45.000 45.100 -0.040 0.000 0.626 249 G HN 1.841 nan 8.290 nan 0.000 0.509 250 G N -1.285 107.467 108.800 -0.080 0.000 2.650 250 G HA2 0.690 4.650 3.960 -0.000 0.000 0.310 250 G HA3 0.690 4.650 3.960 -0.000 0.000 0.310 250 G C -1.602 173.212 174.900 -0.144 0.000 1.270 250 G CA -0.549 44.565 45.100 0.024 0.000 0.810 250 G HN 0.603 nan 8.290 nan 0.000 0.493 251 F N -0.675 119.269 119.950 -0.010 0.000 2.563 251 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 251 F C -0.202 175.614 175.800 0.027 0.000 1.076 251 F CA -0.798 57.210 58.000 0.013 0.000 0.921 251 F CB 2.346 41.395 39.000 0.082 0.000 1.209 251 F HN 0.402 nan 8.300 nan 0.000 0.462 252 L N 3.492 124.855 121.223 0.234 0.000 2.309 252 L HA 0.708 5.048 4.340 -0.000 0.000 0.282 252 L C -1.420 175.606 176.870 0.260 0.000 1.036 252 L CA -0.671 54.294 54.840 0.207 0.000 0.806 252 L CB 1.338 43.523 42.059 0.211 0.000 1.220 252 L HN 0.556 nan 8.230 nan 0.000 0.429 253 L N 5.120 126.474 121.223 0.219 0.000 2.313 253 L HA 0.573 4.913 4.340 -0.000 0.000 0.283 253 L C -0.920 176.028 176.870 0.130 0.000 1.013 253 L CA -0.210 54.736 54.840 0.178 0.000 0.816 253 L CB 1.178 43.303 42.059 0.109 0.000 1.236 253 L HN 0.740 nan 8.230 nan 0.000 0.419 254 K N 4.424 124.862 120.400 0.064 0.000 2.376 254 K HA 0.873 5.193 4.320 -0.000 0.000 0.257 254 K C -1.573 174.975 176.600 -0.087 0.000 0.939 254 K CA -0.538 55.639 56.287 -0.183 0.000 0.809 254 K CB 1.603 34.031 32.500 -0.121 0.000 1.121 254 K HN 0.807 nan 8.250 nan 0.000 0.425 255 A N 4.236 126.949 122.820 -0.178 0.000 2.330 255 A HA 0.632 4.952 4.320 -0.000 0.000 0.313 255 A C -1.676 175.882 177.584 -0.043 0.000 1.124 255 A CA -0.652 51.323 52.037 -0.104 0.000 0.774 255 A CB 0.364 19.301 19.000 -0.104 0.000 1.198 255 A HN 0.790 nan 8.150 nan 0.000 0.465 256 Y N -0.169 120.062 120.300 -0.115 0.000 2.670 256 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 256 Y C -1.429 174.459 175.900 -0.019 0.000 1.185 256 Y CA -1.699 56.356 58.100 -0.076 0.000 1.053 256 Y CB 1.189 39.602 38.460 -0.079 0.000 1.298 256 Y HN 0.481 nan 8.280 nan 0.000 0.459 257 I N 2.075 122.754 120.570 0.182 0.000 2.607 257 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 257 I C -1.396 174.857 176.117 0.227 0.000 1.129 257 I CA -0.801 60.570 61.300 0.119 0.000 1.042 257 I CB 2.303 40.335 38.000 0.053 0.000 1.242 257 I HN 0.706 nan 8.210 nan 0.000 0.421 258 N N 4.871 123.705 118.700 0.224 0.000 2.419 258 N HA 0.609 5.349 4.740 -0.000 0.000 0.277 258 N C -0.905 174.679 175.510 0.124 0.000 1.006 258 N CA -0.595 52.564 53.050 0.182 0.000 0.923 258 N CB 2.419 41.023 38.487 0.196 0.000 1.140 258 N HN 0.364 nan 8.380 nan 0.000 0.488 259 V N -0.339 119.635 119.914 0.101 0.000 3.001 259 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 259 V C 0.257 176.392 176.094 0.068 0.000 1.099 259 V CA -0.915 61.435 62.300 0.083 0.000 0.989 259 V CB 1.707 33.578 31.823 0.081 0.000 1.040 259 V HN 0.506 nan 8.190 nan 0.000 0.434 260 S N 3.153 118.887 115.700 0.058 0.000 2.558 260 S HA 0.236 4.706 4.470 -0.000 0.000 0.288 260 S C 0.334 174.960 174.600 0.043 0.000 1.318 260 S CA -0.499 57.729 58.200 0.046 0.000 1.056 260 S CB -0.031 63.192 63.200 0.038 0.000 0.853 260 S HN 0.897 nan 8.310 nan 0.000 0.505 261 R N 1.341 121.864 120.500 0.039 0.000 2.537 261 R HA 0.348 4.688 4.340 -0.000 0.000 0.280 261 R C 1.045 177.363 176.300 0.030 0.000 1.058 261 R CA 0.234 56.356 56.100 0.035 0.000 1.057 261 R CB -1.390 28.929 30.300 0.032 0.000 0.973 261 R HN 1.086 nan 8.270 nan 0.000 0.438 262 G N 1.743 110.561 108.800 0.030 0.000 2.137 262 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 262 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 262 G C -0.222 174.693 174.900 0.025 0.000 1.002 262 G CA 0.429 45.544 45.100 0.025 0.000 0.702 262 G HN 0.710 nan 8.290 nan 0.000 0.515 263 T N 1.848 116.420 114.554 0.031 0.000 2.913 263 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 263 T C 0.513 175.230 174.700 0.029 0.000 1.029 263 T CA -0.245 61.873 62.100 0.031 0.000 1.104 263 T CB 1.074 69.967 68.868 0.041 0.000 0.964 263 T HN 0.297 nan 8.240 nan 0.000 0.532 264 D N 1.506 121.919 120.400 0.022 0.000 2.474 264 D HA -0.042 4.598 4.640 -0.000 0.000 0.232 264 D C 1.566 177.883 176.300 0.027 0.000 1.177 264 D CA 0.101 54.113 54.000 0.019 0.000 0.876 264 D CB 0.844 41.651 40.800 0.010 0.000 1.208 264 D HN 0.433 nan 8.370 nan 0.000 0.464 265 I N 0.776 121.361 120.570 0.024 0.000 2.286 265 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 265 I C 1.587 177.725 176.117 0.036 0.000 1.115 265 I CA 1.171 62.488 61.300 0.029 0.000 1.392 265 I CB -0.147 37.866 38.000 0.023 0.000 1.065 265 I HN 0.214 nan 8.210 nan 0.000 0.418 266 D N 0.419 120.837 120.400 0.030 0.000 2.144 266 D HA -0.186 4.453 4.640 -0.000 0.000 0.200 266 D C 2.224 178.563 176.300 0.065 0.000 0.978 266 D CA 0.969 54.991 54.000 0.036 0.000 0.833 266 D CB -0.171 40.637 40.800 0.013 0.000 0.961 266 D HN 0.086 nan 8.370 nan 0.000 0.470 267 R N 0.439 120.973 120.500 0.057 0.000 2.090 267 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 267 R C 1.977 178.357 176.300 0.133 0.000 1.110 267 R CA 0.582 56.739 56.100 0.096 0.000 0.973 267 R CB -0.455 29.877 30.300 0.054 0.000 0.869 267 R HN 0.073 nan 8.270 nan 0.000 0.440 268 I N 0.963 121.583 120.570 0.084 0.000 2.226 268 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 268 I C 1.537 177.693 176.117 0.064 0.000 1.100 268 I CA 1.606 62.947 61.300 0.069 0.000 1.374 268 I CB -1.291 36.740 38.000 0.051 0.000 1.057 268 I HN 0.330 nan 8.210 nan 0.000 0.413 269 N N -0.101 118.640 118.700 0.069 0.000 2.084 269 N HA -0.267 4.473 4.740 -0.000 0.000 0.190 269 N C 2.061 177.609 175.510 0.063 0.000 1.030 269 N CA 1.204 54.288 53.050 0.057 0.000 0.849 269 N CB -0.332 38.190 38.487 0.058 0.000 1.012 269 N HN 0.295 nan 8.380 nan 0.000 0.423 270 Y N 2.065 122.351 120.300 -0.024 0.000 2.145 270 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 270 Y C 2.395 178.262 175.900 -0.055 0.000 1.145 270 Y CA 1.503 59.575 58.100 -0.048 0.000 1.148 270 Y CB -0.703 37.720 38.460 -0.062 0.000 0.981 270 Y HN -0.051 nan 8.280 nan 0.000 0.507 271 T N 0.246 114.761 114.554 -0.066 0.000 2.708 271 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 271 T C 1.727 176.347 174.700 -0.134 0.000 1.037 271 T CA 1.732 63.758 62.100 -0.124 0.000 1.146 271 T CB -0.367 68.516 68.868 0.026 0.000 0.865 271 T HN 0.552 nan 8.240 nan 0.000 0.435 272 E N 0.298 120.457 120.200 -0.067 0.000 2.118 272 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 272 E C 2.124 178.671 176.600 -0.089 0.000 0.992 272 E CA 1.357 57.728 56.400 -0.048 0.000 0.804 272 E CB -0.124 29.569 29.700 -0.011 0.000 0.741 272 E HN 0.350 nan 8.360 nan 0.000 0.458 273 T N 0.230 114.699 114.554 -0.141 0.000 2.684 273 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 273 T C 1.846 176.428 174.700 -0.195 0.000 1.036 273 T CA 1.465 63.468 62.100 -0.162 0.000 1.148 273 T CB -0.200 68.549 68.868 -0.198 0.000 0.863 273 T HN 0.054 nan 8.240 nan 0.000 0.436 274 V N 1.204 120.936 119.914 -0.303 0.000 2.407 274 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 274 V C 2.411 178.435 176.094 -0.116 0.000 1.055 274 V CA 1.202 63.366 62.300 -0.228 0.000 1.049 274 V CB -0.574 31.095 31.823 -0.256 0.000 0.662 274 V HN 0.312 nan 8.190 nan 0.000 0.455 275 L N -1.110 120.054 121.223 -0.099 0.000 2.072 275 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 275 L C 2.330 179.173 176.870 -0.045 0.000 1.079 275 L CA 1.849 56.654 54.840 -0.059 0.000 0.752 275 L CB -0.858 41.179 42.059 -0.036 0.000 0.906 275 L HN 0.230 nan 8.230 nan 0.000 0.436 276 M N -0.812 118.761 119.600 -0.045 0.000 2.213 276 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 276 M C 1.900 178.181 176.300 -0.032 0.000 1.062 276 M CA 1.140 56.423 55.300 -0.028 0.000 1.105 276 M CB -1.420 31.164 32.600 -0.025 0.000 1.385 276 M HN 0.265 nan 8.290 nan 0.000 0.417 277 N N 0.620 119.291 118.700 -0.048 0.000 2.188 277 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 277 N C 1.746 177.232 175.510 -0.040 0.000 1.018 277 N CA 0.866 53.892 53.050 -0.041 0.000 0.858 277 N CB -0.425 38.034 38.487 -0.048 0.000 0.989 277 N HN 0.289 nan 8.380 nan 0.000 0.426 278 L N 1.561 122.754 121.223 -0.049 0.000 2.109 278 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 278 L C 2.139 178.980 176.870 -0.047 0.000 1.086 278 L CA 1.654 56.458 54.840 -0.061 0.000 0.760 278 L CB -0.437 41.578 42.059 -0.073 0.000 0.910 278 L HN 0.012 nan 8.230 nan 0.000 0.437 279 K N -0.206 120.177 120.400 -0.028 0.000 2.032 279 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 279 K C 2.085 178.686 176.600 0.002 0.000 1.048 279 K CA 1.822 58.105 56.287 -0.007 0.000 0.927 279 K CB -0.080 32.423 32.500 0.005 0.000 0.712 279 K HN 0.356 nan 8.250 nan 0.000 0.441 280 K N 0.547 120.946 120.400 -0.002 0.000 2.002 280 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 280 K C 2.186 178.792 176.600 0.009 0.000 1.048 280 K CA 1.756 58.047 56.287 0.006 0.000 0.930 280 K CB -0.182 32.318 32.500 0.001 0.000 0.714 280 K HN 0.333 nan 8.250 nan 0.000 0.438 281 E N 1.109 121.303 120.200 -0.011 0.000 2.209 281 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 281 E C 1.461 178.047 176.600 -0.022 0.000 0.993 281 E CA 0.790 57.176 56.400 -0.024 0.000 0.819 281 E CB 0.096 29.762 29.700 -0.057 0.000 0.745 281 E HN 0.240 nan 8.360 nan 0.000 0.477 282 L N 1.161 122.375 121.223 -0.015 0.000 2.640 282 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 282 L C 0.419 177.379 176.870 0.150 0.000 1.123 282 L CA -0.366 54.481 54.840 0.013 0.000 0.900 282 L CB 0.084 42.112 42.059 -0.052 0.000 1.146 282 L HN 0.182 nan 8.230 nan 0.000 0.484 283 Q N -0.020 119.845 119.800 0.108 0.000 2.330 283 Q HA 0.330 4.670 4.340 -0.000 0.000 0.279 283 Q C 1.011 177.075 176.000 0.107 0.000 1.024 283 Q CA 0.853 56.711 55.803 0.092 0.000 0.900 283 Q CB 0.692 29.461 28.738 0.052 0.000 1.221 283 Q HN 0.235 nan 8.270 nan 0.000 0.396 284 G N 1.485 110.313 108.800 0.046 0.000 2.279 284 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 284 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 284 G C 0.398 175.212 174.900 -0.144 0.000 1.015 284 G CA 0.286 45.352 45.100 -0.057 0.000 0.621 284 G HN 0.665 nan 8.290 nan 0.000 0.506 285 Y N -0.058 120.229 120.300 -0.021 0.000 2.353 285 Y HA 0.688 5.238 4.550 -0.000 0.000 0.294 285 Y C 1.381 177.269 175.900 -0.020 0.000 1.135 285 Y CA 1.252 59.334 58.100 -0.028 0.000 1.176 285 Y CB 0.676 39.106 38.460 -0.049 0.000 1.124 285 Y HN 0.367 nan 8.280 nan 0.000 0.537 286 I N -0.154 120.511 120.570 0.158 0.000 2.785 286 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 286 I C -1.606 174.554 176.117 0.072 0.000 1.446 286 I CA -0.996 60.357 61.300 0.087 0.000 1.028 286 I CB 1.901 39.946 38.000 0.074 0.000 1.349 286 I HN -0.133 nan 8.210 nan 0.000 0.438 287 E N 7.504 127.742 120.200 0.063 0.000 2.052 287 E HA 0.387 4.737 4.350 -0.000 0.000 0.283 287 E C -1.721 174.938 176.600 0.097 0.000 1.071 287 E CA -0.102 56.343 56.400 0.074 0.000 0.851 287 E CB 0.625 30.372 29.700 0.078 0.000 1.066 287 E HN 0.485 nan 8.360 nan 0.000 0.396 288 L N 4.605 125.880 121.223 0.087 0.000 2.276 288 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 288 L C 0.103 177.045 176.870 0.120 0.000 1.061 288 L CA -0.409 54.495 54.840 0.106 0.000 0.807 288 L CB 0.871 42.967 42.059 0.061 0.000 1.177 288 L HN 0.756 nan 8.230 nan 0.000 0.429 289 S N 1.961 117.765 115.700 0.174 0.000 2.727 289 S HA 0.651 5.121 4.470 -0.000 0.000 0.278 289 S C -0.768 173.956 174.600 0.206 0.000 1.186 289 S CA -0.828 57.463 58.200 0.152 0.000 0.836 289 S CB 1.685 64.955 63.200 0.117 0.000 1.186 289 S HN 0.401 nan 8.310 nan 0.000 0.499 290 V N -0.866 119.132 119.914 0.139 0.000 2.532 290 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 290 V C -3.030 173.075 176.094 0.018 0.000 1.041 290 V CA -2.114 60.262 62.300 0.127 0.000 0.926 290 V CB 0.377 32.259 31.823 0.099 0.000 0.992 290 V HN 0.790 nan 8.190 nan 0.000 0.457 291 P HA 0.268 nan 4.420 nan 0.000 0.269 291 P C -0.601 176.637 177.300 -0.103 0.000 1.209 291 P CA -0.028 62.979 63.100 -0.155 0.000 0.776 291 P CB 0.376 31.910 31.700 -0.277 0.000 0.876 292 D N 1.087 121.425 120.400 -0.102 0.000 2.169 292 D HA 0.067 4.707 4.640 -0.000 0.000 0.253 292 D C 1.291 177.545 176.300 -0.077 0.000 1.257 292 D CA 0.030 53.985 54.000 -0.074 0.000 0.976 292 D CB 0.283 41.040 40.800 -0.073 0.000 1.195 292 D HN 0.296 nan 8.370 nan 0.000 0.534 293 R N -1.150 119.312 120.500 -0.064 0.000 2.195 293 R HA 0.055 4.395 4.340 -0.000 0.000 0.197 293 R C 2.173 178.429 176.300 -0.072 0.000 0.990 293 R CA 0.200 56.263 56.100 -0.062 0.000 1.048 293 R CB 0.003 30.277 30.300 -0.045 0.000 0.997 293 R HN 0.413 nan 8.270 nan 0.000 0.502 294 Q N 0.080 119.837 119.800 -0.072 0.000 2.084 294 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 294 Q C 2.064 178.005 176.000 -0.098 0.000 0.978 294 Q CA 1.733 57.490 55.803 -0.077 0.000 0.844 294 Q CB -0.107 28.590 28.738 -0.069 0.000 0.898 294 Q HN 0.103 nan 8.270 nan 0.000 0.426 295 S N -0.078 115.556 115.700 -0.110 0.000 2.355 295 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 295 S C 1.866 176.379 174.600 -0.145 0.000 1.031 295 S CA 0.802 58.919 58.200 -0.137 0.000 0.993 295 S CB 0.013 63.117 63.200 -0.161 0.000 0.859 295 S HN 0.249 nan 8.310 nan 0.000 0.453 296 M N 1.454 120.975 119.600 -0.132 0.000 2.346 296 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 296 M C 0.816 177.048 176.300 -0.112 0.000 1.064 296 M CA 1.250 56.476 55.300 -0.123 0.000 1.083 296 M CB -1.003 31.538 32.600 -0.098 0.000 1.399 296 M HN 0.304 nan 8.290 nan 0.000 0.435 297 D N -0.532 119.802 120.400 -0.109 0.000 2.392 297 D HA 0.059 4.699 4.640 -0.000 0.000 0.206 297 D C 0.661 176.880 176.300 -0.135 0.000 1.046 297 D CA 0.179 54.115 54.000 -0.107 0.000 0.865 297 D CB 0.140 40.890 40.800 -0.084 0.000 0.969 297 D HN 0.295 nan 8.370 nan 0.000 0.509 298 S N 0.748 116.359 115.700 -0.148 0.000 2.558 298 S HA 0.021 4.491 4.470 -0.000 0.000 0.291 298 S C 1.328 175.783 174.600 -0.241 0.000 1.306 298 S CA -0.262 57.835 58.200 -0.171 0.000 1.056 298 S CB 1.379 64.480 63.200 -0.164 0.000 0.836 298 S HN 0.053 nan 8.310 nan 0.000 0.504 299 R N 1.715 122.064 120.500 -0.252 0.000 2.103 299 R HA -0.101 4.239 4.340 -0.000 0.000 0.242 299 R C 2.056 177.988 176.300 -0.613 0.000 1.142 299 R CA 1.691 57.574 56.100 -0.362 0.000 0.960 299 R CB -1.049 29.091 30.300 -0.267 0.000 0.858 299 R HN 0.666 nan 8.270 nan 0.000 0.439 300 V N 0.635 120.282 119.914 -0.445 0.000 2.828 300 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 300 V C 2.140 177.925 176.094 -0.515 0.000 1.101 300 V CA 1.778 63.804 62.300 -0.457 0.000 1.123 300 V CB -0.690 30.993 31.823 -0.233 0.000 0.704 300 V HN 0.418 nan 8.190 nan 0.000 0.493 301 A N -1.946 120.607 122.820 -0.445 0.000 2.081 301 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 301 A C 1.035 178.480 177.584 -0.230 0.000 1.158 301 A CA 0.297 52.154 52.037 -0.300 0.000 0.724 301 A CB -0.300 18.570 19.000 -0.217 0.000 0.826 301 A HN 0.673 nan 8.150 nan 0.000 0.463 302 H N -1.548 117.345 119.070 -0.294 0.000 2.692 302 H HA -0.197 4.359 4.556 -0.000 0.000 0.316 302 H C 1.348 176.606 175.328 -0.116 0.000 1.176 302 H CA 0.836 56.745 56.048 -0.231 0.000 1.142 302 H CB -1.887 27.677 29.762 -0.330 0.000 1.475 302 H HN 1.270 nan 8.280 nan 0.000 0.423 303 G N 0.365 109.138 108.800 -0.045 0.000 2.180 303 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 303 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 303 G C 0.242 175.146 174.900 0.007 0.000 0.989 303 G CA 0.628 45.718 45.100 -0.016 0.000 0.692 303 G HN 0.660 nan 8.290 nan 0.000 0.526 304 N N 0.285 118.987 118.700 0.002 0.000 2.426 304 N HA 0.390 5.130 4.740 -0.000 0.000 0.257 304 N C 1.796 177.273 175.510 -0.056 0.000 1.002 304 N CA -0.441 52.623 53.050 0.023 0.000 0.942 304 N CB 0.549 39.081 38.487 0.076 0.000 1.112 304 N HN 0.168 nan 8.380 nan 0.000 0.499 305 I N 2.669 123.211 120.570 -0.047 0.000 2.163 305 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 305 I C 2.124 178.064 176.117 -0.294 0.000 1.085 305 I CA 0.889 62.093 61.300 -0.160 0.000 1.347 305 I CB -0.079 37.886 38.000 -0.059 0.000 1.044 305 I HN 0.483 nan 8.210 nan 0.000 0.408 306 L N 0.773 121.947 121.223 -0.082 0.000 2.017 306 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 306 L C 2.290 179.086 176.870 -0.124 0.000 1.073 306 L CA 1.955 56.797 54.840 0.003 0.000 0.745 306 L CB -0.459 41.698 42.059 0.163 0.000 0.894 306 L HN 0.053 nan 8.230 nan 0.000 0.432 307 I N 0.139 120.602 120.570 -0.178 0.000 2.226 307 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 307 I C 2.663 178.675 176.117 -0.175 0.000 1.100 307 I CA 1.285 62.470 61.300 -0.192 0.000 1.374 307 I CB -1.729 36.159 38.000 -0.186 0.000 1.057 307 I HN 0.335 nan 8.210 nan 0.000 0.413 308 A N 0.432 123.129 122.820 -0.206 0.000 1.883 308 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 308 A C 2.543 179.967 177.584 -0.268 0.000 1.186 308 A CA 2.142 54.043 52.037 -0.226 0.000 0.624 308 A CB -1.060 17.801 19.000 -0.232 0.000 0.822 308 A HN 0.399 nan 8.150 nan 0.000 0.444 309 A N -0.260 122.344 122.820 -0.359 0.000 1.902 309 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 309 A C 2.488 180.004 177.584 -0.113 0.000 1.181 309 A CA 2.114 53.940 52.037 -0.353 0.000 0.623 309 A CB -0.971 17.663 19.000 -0.610 0.000 0.818 309 A HN 1.088 nan 8.150 nan 0.000 0.443 310 A N -0.431 122.363 122.820 -0.042 0.000 1.930 310 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 310 A C 2.056 179.648 177.584 0.014 0.000 1.175 310 A CA 1.404 53.469 52.037 0.048 0.000 0.627 310 A CB -0.501 18.495 19.000 -0.006 0.000 0.815 310 A HN 0.470 nan 8.150 nan 0.000 0.443 311 L N -0.971 120.207 121.223 -0.076 0.000 2.395 311 L HA -0.054 4.286 4.340 -0.000 0.000 0.218 311 L C 2.398 179.199 176.870 -0.115 0.000 1.130 311 L CA 0.962 55.751 54.840 -0.086 0.000 0.826 311 L CB -0.309 41.683 42.059 -0.112 0.000 0.941 311 L HN 0.538 nan 8.230 nan 0.000 0.451 312 E N -0.044 120.026 120.200 -0.217 0.000 2.051 312 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 312 E C 0.452 176.918 176.600 -0.224 0.000 0.991 312 E CA 0.916 57.126 56.400 -0.316 0.000 0.799 312 E CB 0.200 29.563 29.700 -0.562 0.000 0.748 312 E HN 0.617 nan 8.360 nan 0.000 0.449 313 H N 0.000 119.055 119.070 -0.025 0.000 2.539 313 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 313 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 313 H CB 0.000 29.770 29.762 0.014 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496