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 2zav_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.329 176.300 0.049 0.000 0.893 6 R CA 0.000 56.199 56.100 0.166 0.000 0.921 6 R CB 0.000 30.507 30.300 0.345 0.000 0.687 7 T N 0.619 115.199 114.554 0.044 0.000 2.812 7 T HA 0.774 5.143 4.350 0.032 0.000 0.282 7 T C -0.363 174.315 174.700 -0.037 0.000 0.990 7 T CA -0.671 61.419 62.100 -0.018 0.000 0.960 7 T CB 0.558 69.432 68.868 0.009 0.000 0.948 7 T HN 0.311 nan 8.240 nan 0.000 0.438 8 I N 2.085 122.586 120.570 -0.115 0.000 2.646 8 I HA 0.720 4.909 4.170 0.032 0.000 0.299 8 I C 0.502 176.592 176.117 -0.044 0.000 1.036 8 I CA -1.363 59.837 61.300 -0.167 0.000 1.074 8 I CB 1.421 39.153 38.000 -0.447 0.000 1.258 8 I HN 0.990 nan 8.210 nan 0.000 0.430 9 G N 5.678 114.463 108.800 -0.025 0.000 2.814 9 G HA2 0.626 4.605 3.960 0.032 0.000 0.300 9 G HA3 0.626 4.605 3.960 0.032 0.000 0.300 9 G C -0.631 174.267 174.900 -0.005 0.000 1.406 9 G CA -0.294 44.833 45.100 0.045 0.000 1.041 9 G HN 0.464 nan 8.290 nan 0.000 0.532 10 I N 2.552 123.185 120.570 0.105 0.000 2.395 10 I HA 0.338 4.527 4.170 0.032 0.000 0.289 10 I C -0.110 176.060 176.117 0.088 0.000 1.023 10 I CA -0.357 60.975 61.300 0.054 0.000 1.350 10 I CB 1.424 39.439 38.000 0.026 0.000 1.409 10 I HN 0.247 nan 8.210 nan 0.000 0.507 11 I N 5.902 126.492 120.570 0.034 0.000 2.448 11 I HA 0.323 4.512 4.170 0.032 0.000 0.281 11 I C 0.511 176.655 176.117 0.045 0.000 1.027 11 I CA -0.533 60.788 61.300 0.035 0.000 1.111 11 I CB 1.538 39.533 38.000 -0.008 0.000 1.236 11 I HN 0.560 nan 8.210 nan 0.000 0.452 12 G N 4.362 113.187 108.800 0.041 0.000 2.403 12 G HA2 0.543 4.522 3.960 0.032 0.000 0.259 12 G HA3 0.543 4.522 3.960 0.032 0.000 0.259 12 G C -0.094 174.857 174.900 0.085 0.000 1.244 12 G CA -0.305 44.828 45.100 0.055 0.000 0.849 12 G HN 0.775 nan 8.290 nan 0.000 0.532 13 A N 4.472 127.401 122.820 0.181 0.000 3.159 13 A HA 0.622 4.961 4.320 0.032 0.000 0.330 13 A C -2.342 175.528 177.584 0.476 0.000 1.032 13 A CA -1.258 51.016 52.037 0.394 0.000 0.841 13 A CB 1.238 20.446 19.000 0.347 0.000 1.093 13 A HN 0.446 nan 8.150 nan 0.000 0.478 14 P HA 0.248 nan 4.420 nan 0.000 0.237 14 P C -0.930 176.658 177.300 0.481 0.000 1.788 14 P CA 0.308 63.630 63.100 0.369 0.000 1.061 14 P CB -0.620 31.222 31.700 0.237 0.000 1.967 15 F N 1.883 121.917 119.950 0.139 0.000 2.551 15 F HA 0.438 4.983 4.527 0.031 0.000 0.316 15 F C 0.833 176.603 175.800 -0.050 0.000 1.089 15 F CA -0.431 57.514 58.000 -0.092 0.000 0.915 15 F CB 2.280 40.960 39.000 -0.534 0.000 1.186 15 F HN 0.041 nan 8.300 nan 0.000 0.456 16 S N 2.172 117.401 115.700 -0.786 0.000 2.679 16 S HA 0.182 4.671 4.470 0.032 0.000 0.258 16 S C 0.802 175.017 174.600 -0.642 0.000 1.068 16 S CA -0.342 57.554 58.200 -0.507 0.000 1.115 16 S CB 0.019 63.047 63.200 -0.286 0.000 1.078 16 S HN 0.502 nan 8.310 nan 0.000 0.603 17 K N 2.114 121.805 120.400 -1.182 0.000 2.551 17 K HA 0.274 4.613 4.320 0.032 0.000 0.192 17 K C 1.528 178.025 176.600 -0.172 0.000 1.027 17 K CA 0.609 56.568 56.287 -0.547 0.000 1.059 17 K CB -0.837 31.423 32.500 -0.401 0.000 0.831 17 K HN 0.559 nan 8.250 nan 0.000 0.508 18 G N 1.046 109.818 108.800 -0.046 0.000 2.848 18 G HA2 -0.112 3.867 3.960 0.032 0.000 0.208 18 G HA3 -0.112 3.867 3.960 0.032 0.000 0.208 18 G C 0.355 175.200 174.900 -0.092 0.000 1.152 18 G CA 0.275 45.452 45.100 0.128 0.000 0.789 18 G HN 0.403 nan 8.290 nan 0.000 0.531 19 Q N -2.191 117.448 119.800 -0.269 0.000 2.590 19 Q HA 0.524 4.883 4.340 0.032 0.000 0.295 19 Q C -2.757 173.098 176.000 -0.241 0.000 0.973 19 Q CA -1.578 53.962 55.803 -0.438 0.000 0.768 19 Q CB 1.195 29.314 28.738 -1.030 0.000 1.479 19 Q HN -0.106 nan 8.270 nan 0.000 0.419 20 P HA 0.084 nan 4.420 nan 0.000 0.224 20 P C -0.639 176.607 177.300 -0.091 0.000 1.157 20 P CA 0.528 63.567 63.100 -0.103 0.000 0.799 20 P CB 0.359 32.024 31.700 -0.059 0.000 0.809 21 R N -0.231 120.214 120.500 -0.090 0.000 2.265 21 R HA 0.407 4.766 4.340 0.032 0.000 0.314 21 R C 1.776 178.038 176.300 -0.064 0.000 1.053 21 R CA 0.001 56.067 56.100 -0.057 0.000 0.931 21 R CB 0.322 30.604 30.300 -0.030 0.000 1.024 21 R HN 0.005 nan 8.270 nan 0.000 0.457 22 G N 2.184 110.953 108.800 -0.051 0.000 2.491 22 G HA2 -0.269 3.710 3.960 0.032 0.000 0.218 22 G HA3 -0.269 3.710 3.960 0.032 0.000 0.218 22 G C 1.182 176.058 174.900 -0.041 0.000 1.180 22 G CA 0.797 45.865 45.100 -0.053 0.000 0.774 22 G HN 0.724 nan 8.290 nan 0.000 0.562 23 G N -0.035 108.754 108.800 -0.018 0.000 2.990 23 G HA2 0.162 4.141 3.960 0.032 0.000 0.206 23 G HA3 0.162 4.141 3.960 0.032 0.000 0.206 23 G C 1.392 176.296 174.900 0.007 0.000 1.169 23 G CA 0.703 45.801 45.100 -0.003 0.000 0.819 23 G HN 0.351 nan 8.290 nan 0.000 0.517 24 V N 0.867 120.780 119.914 -0.003 0.000 2.759 24 V HA -0.148 3.991 4.120 0.032 0.000 0.256 24 V C 2.526 178.641 176.094 0.036 0.000 1.080 24 V CA 1.905 64.216 62.300 0.018 0.000 1.101 24 V CB -0.483 31.347 31.823 0.012 0.000 0.698 24 V HN 0.560 nan 8.190 nan 0.000 0.477 25 E N 0.853 121.065 120.200 0.021 0.000 2.268 25 E HA -0.165 4.204 4.350 0.032 0.000 0.195 25 E C 1.734 178.377 176.600 0.072 0.000 0.995 25 E CA 0.986 57.422 56.400 0.060 0.000 0.836 25 E CB -0.418 29.303 29.700 0.036 0.000 0.763 25 E HN 0.542 nan 8.360 nan 0.000 0.491 26 E N 0.731 120.959 120.200 0.048 0.000 2.481 26 E HA 0.046 4.415 4.350 0.032 0.000 0.195 26 E C 1.990 178.619 176.600 0.047 0.000 1.047 26 E CA 0.671 57.098 56.400 0.044 0.000 0.867 26 E CB -0.115 29.604 29.700 0.031 0.000 0.858 26 E HN 0.459 nan 8.360 nan 0.000 0.513 27 G N 2.883 111.716 108.800 0.055 0.000 2.476 27 G HA2 -0.245 3.734 3.960 0.032 0.000 0.218 27 G HA3 -0.245 3.734 3.960 0.032 0.000 0.218 27 G C -0.791 174.139 174.900 0.049 0.000 1.164 27 G CA 0.613 45.744 45.100 0.052 0.000 0.768 27 G HN 0.322 nan 8.290 nan 0.000 0.560 28 P HA -0.016 nan 4.420 nan 0.000 0.217 28 P C 2.033 179.354 177.300 0.036 0.000 1.150 28 P CA 1.623 64.753 63.100 0.050 0.000 0.832 28 P CB -0.253 31.485 31.700 0.064 0.000 0.787 29 T N 0.165 114.740 114.554 0.036 0.000 2.652 29 T HA -0.146 4.223 4.350 0.032 0.000 0.267 29 T C 1.803 176.517 174.700 0.023 0.000 1.039 29 T CA 2.219 64.334 62.100 0.026 0.000 1.153 29 T CB -1.188 67.696 68.868 0.027 0.000 0.863 29 T HN 0.029 nan 8.240 nan 0.000 0.428 30 V N 0.108 120.038 119.914 0.026 0.000 2.548 30 V HA 0.024 4.163 4.120 0.032 0.000 0.249 30 V C 2.320 178.427 176.094 0.021 0.000 1.055 30 V CA 1.202 63.516 62.300 0.023 0.000 1.065 30 V CB -1.193 30.646 31.823 0.026 0.000 0.681 30 V HN 0.389 nan 8.190 nan 0.000 0.462 31 L N -0.405 120.832 121.223 0.022 0.000 2.027 31 L HA -0.074 4.285 4.340 0.032 0.000 0.206 31 L C 3.138 180.015 176.870 0.011 0.000 1.074 31 L CA 1.906 56.756 54.840 0.016 0.000 0.745 31 L CB -0.670 41.399 42.059 0.017 0.000 0.898 31 L HN 0.180 nan 8.230 nan 0.000 0.433 32 R N 0.264 120.772 120.500 0.012 0.000 2.091 32 R HA -0.182 4.177 4.340 0.032 0.000 0.238 32 R C 2.291 178.594 176.300 0.005 0.000 1.136 32 R CA 1.304 57.408 56.100 0.006 0.000 0.959 32 R CB -0.298 30.005 30.300 0.006 0.000 0.856 32 R HN 0.365 nan 8.270 nan 0.000 0.437 33 K N -0.004 120.401 120.400 0.008 0.000 2.211 33 K HA -0.106 4.233 4.320 0.032 0.000 0.204 33 K C 1.784 178.388 176.600 0.007 0.000 1.047 33 K CA 1.294 57.586 56.287 0.008 0.000 0.935 33 K CB -0.036 32.471 32.500 0.011 0.000 0.728 33 K HN 0.144 nan 8.250 nan 0.000 0.452 34 A N 0.169 122.995 122.820 0.009 0.000 2.235 34 A HA 0.138 4.477 4.320 0.032 0.000 0.208 34 A C 1.218 178.805 177.584 0.005 0.000 1.172 34 A CA 0.896 52.939 52.037 0.010 0.000 0.786 34 A CB -0.198 18.811 19.000 0.014 0.000 0.804 34 A HN 0.408 nan 8.150 nan 0.000 0.479 35 G N -1.198 107.602 108.800 0.001 0.000 2.149 35 G HA2 -0.229 3.750 3.960 0.032 0.000 0.235 35 G HA3 -0.229 3.750 3.960 0.032 0.000 0.235 35 G C 0.659 175.554 174.900 -0.008 0.000 1.018 35 G CA 0.471 45.569 45.100 -0.004 0.000 0.728 35 G HN 0.783 nan 8.290 nan 0.000 0.508 36 L N -0.061 121.158 121.223 -0.007 0.000 2.013 36 L HA 0.036 4.395 4.340 0.032 0.000 0.212 36 L C 2.741 179.596 176.870 -0.025 0.000 1.073 36 L CA 2.779 57.612 54.840 -0.011 0.000 0.753 36 L CB -0.626 41.429 42.059 -0.006 0.000 0.890 36 L HN 0.447 nan 8.230 nan 0.000 0.432 37 L N -0.937 120.270 121.223 -0.027 0.000 2.046 37 L HA -0.215 4.144 4.340 0.032 0.000 0.208 37 L C 2.509 179.355 176.870 -0.041 0.000 1.077 37 L CA 1.280 56.095 54.840 -0.041 0.000 0.747 37 L CB -0.475 41.564 42.059 -0.034 0.000 0.896 37 L HN 0.243 nan 8.230 nan 0.000 0.432 38 E N 0.180 120.363 120.200 -0.028 0.000 2.077 38 E HA -0.201 4.168 4.350 0.032 0.000 0.193 38 E C 2.150 178.735 176.600 -0.026 0.000 0.989 38 E CA 1.195 57.580 56.400 -0.025 0.000 0.800 38 E CB -0.052 29.638 29.700 -0.017 0.000 0.746 38 E HN 0.310 nan 8.360 nan 0.000 0.452 39 K N 0.024 120.411 120.400 -0.023 0.000 2.211 39 K HA -0.035 4.304 4.320 0.032 0.000 0.203 39 K C 2.057 178.638 176.600 -0.031 0.000 1.050 39 K CA 0.613 56.888 56.287 -0.021 0.000 0.945 39 K CB -0.058 32.434 32.500 -0.014 0.000 0.732 39 K HN 0.095 nan 8.250 nan 0.000 0.451 40 L N 1.243 122.438 121.223 -0.047 0.000 2.027 40 L HA -0.201 4.158 4.340 0.032 0.000 0.206 40 L C 2.134 178.959 176.870 -0.074 0.000 1.074 40 L CA 1.387 56.181 54.840 -0.077 0.000 0.745 40 L CB -0.241 41.737 42.059 -0.135 0.000 0.898 40 L HN 0.151 nan 8.230 nan 0.000 0.433 41 K N 0.103 120.465 120.400 -0.063 0.000 2.148 41 K HA -0.177 4.162 4.320 0.032 0.000 0.204 41 K C 1.676 178.257 176.600 -0.032 0.000 1.050 41 K CA 1.243 57.501 56.287 -0.049 0.000 0.942 41 K CB -0.198 32.277 32.500 -0.042 0.000 0.724 41 K HN 0.460 nan 8.250 nan 0.000 0.446 42 E N 1.005 121.190 120.200 -0.026 0.000 2.409 42 E HA -0.097 4.272 4.350 0.032 0.000 0.198 42 E C 0.994 177.588 176.600 -0.011 0.000 1.024 42 E CA 0.464 56.856 56.400 -0.013 0.000 0.861 42 E CB 0.117 29.812 29.700 -0.008 0.000 0.788 42 E HN 0.314 nan 8.360 nan 0.000 0.521 43 Q N 0.404 120.191 119.800 -0.022 0.000 2.270 43 Q HA 0.047 4.406 4.340 0.032 0.000 0.167 43 Q C -0.019 175.970 176.000 -0.019 0.000 1.023 43 Q CA -0.284 55.504 55.803 -0.025 0.000 1.070 43 Q CB 0.585 29.299 28.738 -0.041 0.000 1.504 43 Q HN 0.067 nan 8.270 nan 0.000 0.536 44 E N -0.810 119.379 120.200 -0.018 0.000 2.330 44 E HA 0.161 4.530 4.350 0.032 0.000 0.210 44 E C -0.921 175.675 176.600 -0.008 0.000 1.256 44 E CA -0.144 56.256 56.400 0.001 0.000 1.346 44 E CB -0.256 29.457 29.700 0.023 0.000 1.308 44 E HN 0.152 nan 8.360 nan 0.000 0.441 45 C N 1.250 120.529 119.300 -0.036 0.000 2.382 45 C HA 0.329 4.808 4.460 0.032 0.000 0.327 45 C C -0.148 174.801 174.990 -0.070 0.000 1.250 45 C CA -1.108 57.868 59.018 -0.070 0.000 1.707 45 C CB 0.757 28.413 27.740 -0.139 0.000 2.272 45 C HN 0.442 nan 8.230 nan 0.000 0.506 46 D N 2.418 122.777 120.400 -0.068 0.000 2.380 46 D HA 0.398 5.057 4.640 0.032 0.000 0.230 46 D C -0.791 175.460 176.300 -0.081 0.000 1.154 46 D CA 0.140 54.107 54.000 -0.056 0.000 0.859 46 D CB 0.810 41.593 40.800 -0.029 0.000 1.045 46 D HN 0.292 nan 8.370 nan 0.000 0.495 47 V N 4.993 124.860 119.914 -0.078 0.000 2.444 47 V HA 0.359 4.498 4.120 0.032 0.000 0.294 47 V C -0.029 176.036 176.094 -0.049 0.000 1.022 47 V CA -0.827 61.422 62.300 -0.084 0.000 0.850 47 V CB 1.706 33.465 31.823 -0.107 0.000 0.992 47 V HN 0.293 nan 8.190 nan 0.000 0.426 48 K N 2.637 123.033 120.400 -0.008 0.000 2.323 48 K HA 0.469 4.808 4.320 0.032 0.000 0.259 48 K C -0.823 175.799 176.600 0.037 0.000 0.947 48 K CA -0.707 55.568 56.287 -0.019 0.000 0.819 48 K CB 1.771 34.256 32.500 -0.026 0.000 1.109 48 K HN 0.666 nan 8.250 nan 0.000 0.429 49 D N 1.934 122.309 120.400 -0.041 0.000 2.313 49 D HA 0.105 4.764 4.640 0.032 0.000 0.239 49 D C -0.235 176.047 176.300 -0.029 0.000 1.142 49 D CA -0.232 53.777 54.000 0.016 0.000 0.847 49 D CB 0.468 41.257 40.800 -0.018 0.000 1.082 49 D HN 0.336 nan 8.370 nan 0.000 0.480 50 Y N 2.502 122.777 120.300 -0.040 0.000 2.495 50 Y HA 0.327 4.896 4.550 0.032 0.000 0.293 50 Y C 1.587 177.458 175.900 -0.049 0.000 1.186 50 Y CA 0.379 58.455 58.100 -0.041 0.000 1.266 50 Y CB 0.048 38.487 38.460 -0.036 0.000 1.101 50 Y HN 0.658 nan 8.280 nan 0.000 0.517 51 G N 0.377 109.211 108.800 0.057 0.000 2.796 51 G HA2 -0.260 3.719 3.960 0.032 0.000 0.226 51 G HA3 -0.260 3.719 3.960 0.032 0.000 0.226 51 G C -1.083 173.817 174.900 0.001 0.000 1.381 51 G CA -0.730 44.374 45.100 0.007 0.000 0.867 51 G HN 0.176 nan 8.290 nan 0.000 0.552 52 D N 0.565 120.946 120.400 -0.033 0.000 2.295 52 D HA 0.475 5.134 4.640 0.032 0.000 0.248 52 D C 1.112 177.317 176.300 -0.158 0.000 1.154 52 D CA -0.133 53.830 54.000 -0.061 0.000 0.857 52 D CB 0.658 41.431 40.800 -0.044 0.000 1.117 52 D HN 0.584 nan 8.370 nan 0.000 0.468 53 L N 4.675 125.743 121.223 -0.258 0.000 2.490 53 L HA 0.209 4.568 4.340 0.032 0.000 0.274 53 L C -1.862 174.593 176.870 -0.691 0.000 1.201 53 L CA -1.306 53.236 54.840 -0.496 0.000 0.869 53 L CB -0.277 41.368 42.059 -0.690 0.000 1.123 53 L HN 0.220 nan 8.230 nan 0.000 0.484 54 P HA 0.225 nan 4.420 nan 0.000 0.297 54 P C -0.963 176.133 177.300 -0.340 0.000 1.342 54 P CA -0.310 62.588 63.100 -0.337 0.000 0.801 54 P CB 0.565 32.169 31.700 -0.160 0.000 0.920 55 F N 2.320 122.292 119.950 0.036 0.000 2.395 55 F HA 0.427 4.973 4.527 0.032 0.000 0.347 55 F C 1.349 177.182 175.800 0.054 0.000 1.157 55 F CA -1.043 56.985 58.000 0.047 0.000 1.272 55 F CB -0.466 38.620 39.000 0.143 0.000 1.607 55 F HN 0.327 nan 8.300 nan 0.000 0.571 56 A N 1.137 124.051 122.820 0.158 0.000 2.624 56 A HA -0.075 4.264 4.320 0.032 0.000 0.231 56 A C 0.580 178.236 177.584 0.120 0.000 1.034 56 A CA -0.072 52.028 52.037 0.103 0.000 0.754 56 A CB -0.048 18.986 19.000 0.055 0.000 0.953 56 A HN 0.491 nan 8.150 nan 0.000 0.509 57 D N 0.035 120.489 120.400 0.091 0.000 2.443 57 D HA 0.305 4.964 4.640 0.032 0.000 0.239 57 D C -0.387 175.953 176.300 0.065 0.000 1.136 57 D CA 0.733 54.781 54.000 0.080 0.000 0.879 57 D CB 0.414 41.248 40.800 0.056 0.000 1.195 57 D HN 0.267 nan 8.370 nan 0.000 0.443 58 I N 4.567 125.176 120.570 0.066 0.000 2.502 58 I HA 0.178 4.367 4.170 0.032 0.000 0.276 58 I C -1.665 174.480 176.117 0.046 0.000 1.057 58 I CA -1.551 59.780 61.300 0.051 0.000 1.163 58 I CB 1.537 39.567 38.000 0.049 0.000 1.288 58 I HN 0.169 nan 8.210 nan 0.000 0.479 59 P HA 0.024 nan 4.420 nan 0.000 0.218 59 P C 0.052 177.372 177.300 0.034 0.000 1.152 59 P CA 0.874 63.994 63.100 0.033 0.000 0.826 59 P CB 0.225 31.942 31.700 0.027 0.000 0.790 60 N N 1.802 120.522 118.700 0.034 0.000 2.508 60 N HA 0.069 4.828 4.740 0.032 0.000 0.253 60 N C -0.565 174.973 175.510 0.046 0.000 1.145 60 N CA 0.400 53.472 53.050 0.037 0.000 0.973 60 N CB 0.054 38.561 38.487 0.033 0.000 1.305 60 N HN 0.031 nan 8.380 nan 0.000 0.506 61 D N 0.773 121.205 120.400 0.053 0.000 2.823 61 D HA 0.117 4.776 4.640 0.032 0.000 0.255 61 D C -0.665 175.682 176.300 0.079 0.000 1.257 61 D CA -0.178 53.864 54.000 0.069 0.000 0.803 61 D CB 0.400 41.242 40.800 0.070 0.000 1.384 61 D HN 0.036 nan 8.370 nan 0.000 0.541 62 S N 1.467 117.217 115.700 0.082 0.000 2.603 62 S HA 0.480 4.969 4.470 0.032 0.000 0.268 62 S C -2.181 172.492 174.600 0.121 0.000 1.317 62 S CA -0.809 57.443 58.200 0.086 0.000 1.012 62 S CB 0.829 64.075 63.200 0.077 0.000 0.926 62 S HN 0.334 nan 8.310 nan 0.000 0.539 63 P HA 0.089 nan 4.420 nan 0.000 0.268 63 P C -0.878 176.546 177.300 0.207 0.000 1.208 63 P CA -0.107 63.076 63.100 0.139 0.000 0.777 63 P CB 0.187 31.937 31.700 0.082 0.000 0.875 64 F N 3.621 123.616 119.950 0.076 0.000 2.334 64 F HA 0.217 4.753 4.527 0.014 0.000 0.367 64 F C 1.121 176.953 175.800 0.053 0.000 1.115 64 F CA 0.087 58.130 58.000 0.071 0.000 1.116 64 F CB -0.076 38.983 39.000 0.098 0.000 1.230 64 F HN 0.542 nan 8.300 nan 0.000 0.484 65 Q N 2.976 122.517 119.800 -0.431 0.000 1.786 65 Q HA -0.384 3.975 4.340 0.032 0.000 0.369 65 Q C 1.107 177.030 176.000 -0.128 0.000 0.796 65 Q CA 2.015 57.611 55.803 -0.344 0.000 0.877 65 Q CB -1.303 27.130 28.738 -0.508 0.000 3.276 65 Q HN 0.800 nan 8.270 nan 0.000 0.718 66 I N 0.833 121.346 120.570 -0.094 0.000 3.226 66 I HA 0.051 4.240 4.170 0.032 0.000 0.277 66 I C 0.240 176.377 176.117 0.033 0.000 1.243 66 I CA 0.200 61.486 61.300 -0.023 0.000 1.459 66 I CB 0.652 38.637 38.000 -0.024 0.000 1.093 66 I HN 0.187 nan 8.210 nan 0.000 0.453 67 V N 3.189 123.145 119.914 0.070 0.000 2.479 67 V HA 0.067 4.206 4.120 0.032 0.000 0.281 67 V C 0.138 176.331 176.094 0.166 0.000 1.031 67 V CA -0.083 62.305 62.300 0.146 0.000 1.038 67 V CB 0.350 32.316 31.823 0.239 0.000 0.981 67 V HN 0.178 nan 8.190 nan 0.000 0.478 68 K N 4.144 124.630 120.400 0.143 0.000 2.130 68 K HA 0.364 4.703 4.320 0.032 0.000 0.268 68 K C 0.441 177.131 176.600 0.149 0.000 0.983 68 K CA -0.646 55.715 56.287 0.122 0.000 0.893 68 K CB 0.511 33.057 32.500 0.077 0.000 1.066 68 K HN 0.690 nan 8.250 nan 0.000 0.450 69 N N 1.409 120.188 118.700 0.131 0.000 2.714 69 N HA -0.146 4.613 4.740 0.032 0.000 0.252 69 N C -2.009 173.621 175.510 0.199 0.000 1.014 69 N CA 0.467 53.600 53.050 0.138 0.000 0.735 69 N CB -1.006 37.544 38.487 0.105 0.000 0.924 69 N HN 0.544 nan 8.380 nan 0.000 0.540 70 P HA -0.114 nan 4.420 nan 0.000 0.219 70 P C 1.309 178.717 177.300 0.180 0.000 1.150 70 P CA 1.082 64.388 63.100 0.344 0.000 0.814 70 P CB 0.219 32.148 31.700 0.381 0.000 0.787 71 R N -0.046 120.512 120.500 0.097 0.000 2.115 71 R HA 0.005 4.364 4.340 0.032 0.000 0.230 71 R C 2.616 178.892 176.300 -0.041 0.000 1.111 71 R CA 1.524 57.623 56.100 -0.002 0.000 0.976 71 R CB -0.613 29.700 30.300 0.022 0.000 0.870 71 R HN 0.185 nan 8.270 nan 0.000 0.445 72 S N 0.003 115.736 115.700 0.054 0.000 2.368 72 S HA -0.080 4.409 4.470 0.032 0.000 0.224 72 S C 2.035 176.665 174.600 0.049 0.000 1.029 72 S CA 1.114 59.381 58.200 0.112 0.000 0.988 72 S CB -0.055 63.279 63.200 0.223 0.000 0.838 72 S HN 0.055 nan 8.310 nan 0.000 0.462 73 V N 1.805 121.792 119.914 0.121 0.000 2.379 73 V HA -0.070 4.069 4.120 0.032 0.000 0.245 73 V C 2.643 178.536 176.094 -0.336 0.000 1.044 73 V CA 1.817 64.138 62.300 0.035 0.000 1.036 73 V CB -1.522 30.506 31.823 0.341 0.000 0.664 73 V HN 0.565 nan 8.190 nan 0.000 0.453 74 G N -0.091 108.334 108.800 -0.625 0.000 2.433 74 G HA2 -0.321 3.658 3.960 0.032 0.000 0.216 74 G HA3 -0.321 3.658 3.960 0.032 0.000 0.216 74 G C 1.621 176.247 174.900 -0.457 0.000 1.186 74 G CA 1.233 45.680 45.100 -1.089 0.000 0.779 74 G HN 0.418 nan 8.290 nan 0.000 0.543 75 K N 1.006 121.187 120.400 -0.366 0.000 2.097 75 K HA 0.170 4.509 4.320 0.032 0.000 0.205 75 K C 2.711 179.096 176.600 -0.358 0.000 1.050 75 K CA 1.375 57.469 56.287 -0.321 0.000 0.938 75 K CB -0.695 31.694 32.500 -0.184 0.000 0.718 75 K HN 0.190 nan 8.250 nan 0.000 0.442 76 A N -0.379 122.142 122.820 -0.499 0.000 1.933 76 A HA -0.136 4.203 4.320 0.032 0.000 0.218 76 A C 2.318 179.636 177.584 -0.443 0.000 1.175 76 A CA 2.176 53.798 52.037 -0.691 0.000 0.628 76 A CB -0.788 17.087 19.000 -1.875 0.000 0.814 76 A HN 0.318 nan 8.150 nan 0.000 0.444 77 S N -1.142 114.326 115.700 -0.387 0.000 2.371 77 S HA -0.121 4.368 4.470 0.032 0.000 0.224 77 S C 1.969 176.358 174.600 -0.351 0.000 1.029 77 S CA 1.196 59.312 58.200 -0.141 0.000 0.978 77 S CB -0.204 63.101 63.200 0.174 0.000 0.833 77 S HN 0.719 nan 8.310 nan 0.000 0.466 78 E N 0.967 120.696 120.200 -0.785 0.000 2.085 78 E HA -0.208 4.161 4.350 0.032 0.000 0.194 78 E C 2.159 178.363 176.600 -0.660 0.000 0.994 78 E CA 1.128 56.684 56.400 -1.406 0.000 0.801 78 E CB -0.052 28.777 29.700 -1.452 0.000 0.743 78 E HN 0.550 nan 8.360 nan 0.000 0.453 79 Q N 0.051 119.626 119.800 -0.375 0.000 2.061 79 Q HA -0.203 4.156 4.340 0.032 0.000 0.204 79 Q C 2.430 178.365 176.000 -0.108 0.000 0.984 79 Q CA 1.348 57.047 55.803 -0.173 0.000 0.846 79 Q CB -0.257 28.473 28.738 -0.014 0.000 0.902 79 Q HN 0.284 nan 8.270 nan 0.000 0.421 80 L N 0.806 121.999 121.223 -0.051 0.000 2.093 80 L HA -0.070 4.289 4.340 0.032 0.000 0.208 80 L C 2.205 179.063 176.870 -0.021 0.000 1.085 80 L CA 1.985 56.831 54.840 0.010 0.000 0.755 80 L CB -0.797 41.304 42.059 0.071 0.000 0.904 80 L HN 0.119 nan 8.230 nan 0.000 0.435 81 A N -0.288 122.494 122.820 -0.064 0.000 1.940 81 A HA -0.118 4.221 4.320 0.032 0.000 0.219 81 A C 2.346 179.914 177.584 -0.026 0.000 1.176 81 A CA 1.665 53.699 52.037 -0.006 0.000 0.631 81 A CB -1.631 17.370 19.000 0.002 0.000 0.814 81 A HN 0.547 nan 8.150 nan 0.000 0.446 82 G N -0.383 108.362 108.800 -0.091 0.000 2.422 82 G HA2 -0.182 3.797 3.960 0.032 0.000 0.218 82 G HA3 -0.182 3.797 3.960 0.032 0.000 0.218 82 G C 1.599 176.473 174.900 -0.043 0.000 1.146 82 G CA 1.016 46.076 45.100 -0.066 0.000 0.769 82 G HN 0.463 nan 8.290 nan 0.000 0.547 83 K N 0.411 120.781 120.400 -0.050 0.000 2.116 83 K HA 0.089 4.428 4.320 0.032 0.000 0.203 83 K C 2.579 179.115 176.600 -0.107 0.000 1.052 83 K CA 0.478 56.730 56.287 -0.060 0.000 0.952 83 K CB -0.855 31.615 32.500 -0.050 0.000 0.729 83 K HN 0.267 nan 8.250 nan 0.000 0.446 84 V N 2.088 121.964 119.914 -0.064 0.000 2.295 84 V HA -0.231 3.908 4.120 0.032 0.000 0.246 84 V C 2.532 178.599 176.094 -0.045 0.000 1.049 84 V CA 2.016 64.278 62.300 -0.063 0.000 1.024 84 V CB -0.862 30.975 31.823 0.023 0.000 0.648 84 V HN 0.288 nan 8.190 nan 0.000 0.447 85 A N 0.070 122.892 122.820 0.003 0.000 1.978 85 A HA -0.279 4.060 4.320 0.032 0.000 0.220 85 A C 2.171 179.750 177.584 -0.008 0.000 1.170 85 A CA 2.218 54.268 52.037 0.022 0.000 0.636 85 A CB -0.470 18.549 19.000 0.031 0.000 0.810 85 A HN 0.632 nan 8.150 nan 0.000 0.448 86 E N 0.201 120.380 120.200 -0.035 0.000 2.015 86 E HA -0.138 4.231 4.350 0.032 0.000 0.191 86 E C 1.979 178.545 176.600 -0.056 0.000 0.991 86 E CA 1.976 58.365 56.400 -0.019 0.000 0.802 86 E CB -0.863 28.845 29.700 0.012 0.000 0.759 86 E HN 0.463 nan 8.360 nan 0.000 0.447 87 V N 0.562 120.332 119.914 -0.241 0.000 2.380 87 V HA -0.243 3.896 4.120 0.032 0.000 0.251 87 V C 1.913 177.947 176.094 -0.099 0.000 1.063 87 V CA 2.267 64.369 62.300 -0.329 0.000 1.055 87 V CB -0.497 30.886 31.823 -0.734 0.000 0.657 87 V HN 0.148 nan 8.190 nan 0.000 0.455 88 K N 0.600 120.968 120.400 -0.053 0.000 2.097 88 K HA -0.125 4.214 4.320 0.032 0.000 0.206 88 K C 2.181 178.824 176.600 0.072 0.000 1.049 88 K CA 1.831 58.151 56.287 0.054 0.000 0.933 88 K CB -0.527 32.052 32.500 0.131 0.000 0.717 88 K HN 0.575 nan 8.250 nan 0.000 0.442 89 K N 0.509 120.929 120.400 0.033 0.000 2.217 89 K HA -0.020 4.319 4.320 0.032 0.000 0.202 89 K C 1.193 177.824 176.600 0.051 0.000 1.051 89 K CA 0.670 56.976 56.287 0.032 0.000 0.952 89 K CB 0.015 32.527 32.500 0.021 0.000 0.736 89 K HN 0.039 nan 8.250 nan 0.000 0.453 90 N N 0.144 118.883 118.700 0.064 0.000 2.449 90 N HA -0.002 4.757 4.740 0.032 0.000 0.191 90 N C 0.391 175.949 175.510 0.079 0.000 1.161 90 N CA 0.799 53.902 53.050 0.088 0.000 0.863 90 N CB 0.751 39.335 38.487 0.162 0.000 0.980 90 N HN 0.328 nan 8.380 nan 0.000 0.458 91 G N 0.665 109.512 108.800 0.077 0.000 2.182 91 G HA2 -0.291 3.688 3.960 0.032 0.000 0.248 91 G HA3 -0.291 3.688 3.960 0.032 0.000 0.248 91 G C -0.103 174.838 174.900 0.068 0.000 1.042 91 G CA -0.203 44.946 45.100 0.080 0.000 0.775 91 G HN 0.325 nan 8.290 nan 0.000 0.501 92 R N -1.141 119.393 120.500 0.057 0.000 2.750 92 R HA 0.616 4.975 4.340 0.032 0.000 0.281 92 R C -0.000 176.307 176.300 0.011 0.000 0.972 92 R CA -1.167 54.954 56.100 0.035 0.000 0.912 92 R CB 1.568 31.893 30.300 0.041 0.000 1.187 92 R HN 0.168 nan 8.270 nan 0.000 0.464 93 I N 2.139 122.724 120.570 0.026 0.000 2.452 93 I HA -0.010 4.179 4.170 0.032 0.000 0.287 93 I C 0.540 176.645 176.117 -0.019 0.000 1.079 93 I CA 0.245 61.563 61.300 0.030 0.000 1.387 93 I CB 0.933 39.048 38.000 0.190 0.000 1.404 93 I HN 0.581 nan 8.210 nan 0.000 0.522 94 S N 7.489 123.123 115.700 -0.110 0.000 2.533 94 S HA 0.316 4.805 4.470 0.032 0.000 0.282 94 S C -0.340 174.229 174.600 -0.051 0.000 1.304 94 S CA -0.744 57.382 58.200 -0.124 0.000 1.063 94 S CB 0.918 64.017 63.200 -0.169 0.000 0.881 94 S HN 0.575 nan 8.310 nan 0.000 0.493 95 L N 4.367 125.581 121.223 -0.015 0.000 2.324 95 L HA 0.432 4.791 4.340 0.032 0.000 0.274 95 L C -1.172 175.708 176.870 0.017 0.000 1.012 95 L CA -0.764 54.100 54.840 0.040 0.000 0.859 95 L CB 1.054 43.162 42.059 0.082 0.000 1.224 95 L HN 0.585 nan 8.230 nan 0.000 0.429 96 V N 6.147 126.070 119.914 0.016 0.000 2.385 96 V HA 0.240 4.379 4.120 0.032 0.000 0.269 96 V C 0.402 176.524 176.094 0.047 0.000 1.043 96 V CA -0.349 61.975 62.300 0.040 0.000 0.906 96 V CB 1.405 33.268 31.823 0.068 0.000 0.995 96 V HN 0.553 nan 8.190 nan 0.000 0.467 97 L N 5.765 127.021 121.223 0.056 0.000 2.261 97 L HA 0.534 4.893 4.340 0.032 0.000 0.289 97 L C 1.032 177.953 176.870 0.084 0.000 1.059 97 L CA 0.013 54.886 54.840 0.055 0.000 0.816 97 L CB 0.669 42.758 42.059 0.049 0.000 1.191 97 L HN 0.733 nan 8.230 nan 0.000 0.431 98 G N 1.563 110.408 108.800 0.075 0.000 2.557 98 G HA2 0.666 4.645 3.960 0.032 0.000 0.292 98 G HA3 0.666 4.645 3.960 0.032 0.000 0.292 98 G C 0.031 174.991 174.900 0.100 0.000 1.237 98 G CA 0.014 45.177 45.100 0.105 0.000 0.978 98 G HN 0.894 nan 8.290 nan 0.000 0.498 99 G N -0.559 108.310 108.800 0.115 0.000 2.692 99 G HA2 0.303 4.282 3.960 0.032 0.000 0.686 99 G HA3 0.303 4.282 3.960 0.032 0.000 0.686 99 G C -0.484 174.500 174.900 0.141 0.000 1.243 99 G CA 0.120 45.313 45.100 0.156 0.000 0.782 99 G HN 1.291 nan 8.290 nan 0.000 0.625 100 D N -1.274 119.232 120.400 0.178 0.000 2.312 100 D HA 0.425 5.084 4.640 0.032 0.000 0.248 100 D C 1.097 177.578 176.300 0.302 0.000 1.086 100 D CA -0.402 53.726 54.000 0.213 0.000 0.948 100 D CB 0.705 41.597 40.800 0.154 0.000 1.162 100 D HN 0.617 nan 8.370 nan 0.000 0.446 101 H N -0.671 118.559 119.070 0.266 0.000 2.543 101 H HA -0.121 4.455 4.556 0.032 0.000 0.286 101 H C 1.782 177.283 175.328 0.288 0.000 1.037 101 H CA 0.789 56.981 56.048 0.240 0.000 1.250 101 H CB 0.376 30.282 29.762 0.240 0.000 1.373 101 H HN 0.510 nan 8.280 nan 0.000 0.580 102 S N 0.156 116.121 115.700 0.441 0.000 2.419 102 S HA -0.177 4.312 4.470 0.032 0.000 0.235 102 S C 1.941 176.703 174.600 0.271 0.000 1.019 102 S CA 0.999 59.405 58.200 0.343 0.000 0.982 102 S CB -0.497 62.910 63.200 0.344 0.000 0.789 102 S HN 0.451 nan 8.310 nan 0.000 0.490 103 L N 1.131 122.506 121.223 0.253 0.000 2.265 103 L HA 0.010 4.369 4.340 0.032 0.000 0.215 103 L C 3.082 180.089 176.870 0.229 0.000 1.117 103 L CA 0.839 55.777 54.840 0.163 0.000 0.782 103 L CB -0.800 41.347 42.059 0.146 0.000 0.914 103 L HN 0.475 nan 8.230 nan 0.000 0.441 104 A N 0.604 123.620 122.820 0.326 0.000 1.978 104 A HA -0.206 4.133 4.320 0.032 0.000 0.220 104 A C 2.223 179.981 177.584 0.290 0.000 1.170 104 A CA 1.500 53.745 52.037 0.347 0.000 0.636 104 A CB -0.637 18.632 19.000 0.447 0.000 0.810 104 A HN 0.382 nan 8.150 nan 0.000 0.448 105 I N -0.417 120.313 120.570 0.267 0.000 2.113 105 I HA -0.301 3.888 4.170 0.032 0.000 0.242 105 I C 2.652 178.951 176.117 0.303 0.000 1.064 105 I CA 1.532 62.971 61.300 0.233 0.000 1.320 105 I CB -0.671 37.434 38.000 0.175 0.000 1.028 105 I HN 0.413 nan 8.210 nan 0.000 0.406 106 G N -0.985 108.004 108.800 0.314 0.000 2.408 106 G HA2 -0.199 3.780 3.960 0.032 0.000 0.215 106 G HA3 -0.199 3.780 3.960 0.032 0.000 0.215 106 G C 1.728 176.766 174.900 0.231 0.000 1.156 106 G CA 0.773 46.059 45.100 0.311 0.000 0.793 106 G HN 0.345 nan 8.290 nan 0.000 0.535 107 S N 0.227 116.060 115.700 0.222 0.000 2.353 107 S HA -0.075 4.414 4.470 0.032 0.000 0.222 107 S C 2.361 177.128 174.600 0.278 0.000 1.035 107 S CA 1.188 59.544 58.200 0.260 0.000 1.025 107 S CB -0.256 63.145 63.200 0.336 0.000 0.902 107 S HN 0.359 nan 8.310 nan 0.000 0.440 108 I N 0.539 121.193 120.570 0.140 0.000 2.406 108 I HA -0.074 4.115 4.170 0.032 0.000 0.249 108 I C 2.533 178.719 176.117 0.114 0.000 1.122 108 I CA 0.604 61.881 61.300 -0.038 0.000 1.431 108 I CB -0.482 37.404 38.000 -0.190 0.000 1.087 108 I HN 0.247 nan 8.210 nan 0.000 0.424 109 S N 1.109 116.913 115.700 0.172 0.000 2.359 109 S HA -0.181 4.308 4.470 0.032 0.000 0.223 109 S C 2.120 176.853 174.600 0.221 0.000 1.039 109 S CA 1.817 60.145 58.200 0.215 0.000 1.042 109 S CB -0.781 62.633 63.200 0.357 0.000 0.915 109 S HN 0.639 nan 8.310 nan 0.000 0.439 110 G N -0.053 108.882 108.800 0.224 0.000 2.402 110 G HA2 -0.212 3.767 3.960 0.032 0.000 0.216 110 G HA3 -0.212 3.767 3.960 0.032 0.000 0.216 110 G C 1.099 176.132 174.900 0.221 0.000 1.162 110 G CA 0.974 46.181 45.100 0.179 0.000 0.777 110 G HN 0.669 nan 8.290 nan 0.000 0.539 111 H N 0.644 119.803 119.070 0.149 0.000 2.289 111 H HA -0.127 4.447 4.556 0.031 0.000 0.294 111 H C 2.766 178.195 175.328 0.168 0.000 1.095 111 H CA 1.161 57.322 56.048 0.189 0.000 1.256 111 H CB 0.080 30.009 29.762 0.277 0.000 1.359 111 H HN 0.358 nan 8.280 nan 0.000 0.487 112 A N 0.714 123.649 122.820 0.192 0.000 2.119 112 A HA -0.097 4.242 4.320 0.032 0.000 0.217 112 A C 2.347 179.976 177.584 0.076 0.000 1.153 112 A CA 0.802 52.879 52.037 0.067 0.000 0.692 112 A CB -0.368 18.648 19.000 0.027 0.000 0.799 112 A HN 0.435 nan 8.150 nan 0.000 0.458 113 R N -0.562 119.999 120.500 0.101 0.000 2.096 113 R HA -0.148 4.211 4.340 0.032 0.000 0.240 113 R C 1.896 178.205 176.300 0.015 0.000 1.139 113 R CA 1.932 58.071 56.100 0.066 0.000 0.952 113 R CB -0.403 29.944 30.300 0.078 0.000 0.854 113 R HN 0.453 nan 8.270 nan 0.000 0.436 114 V N -0.927 118.989 119.914 0.004 0.000 2.535 114 V HA -0.070 4.069 4.120 0.032 0.000 0.246 114 V C 0.710 176.581 176.094 -0.371 0.000 1.045 114 V CA 1.128 63.329 62.300 -0.164 0.000 1.058 114 V CB -0.258 31.474 31.823 -0.150 0.000 0.689 114 V HN 0.315 nan 8.190 nan 0.000 0.461 115 H N 0.745 119.860 119.070 0.075 0.000 2.448 115 H HA 0.266 4.841 4.556 0.032 0.000 0.237 115 H C -2.029 173.272 175.328 -0.045 0.000 1.391 115 H CA -1.618 54.441 56.048 0.017 0.000 1.477 115 H CB 1.183 30.958 29.762 0.021 0.000 1.520 115 H HN 0.249 nan 8.280 nan 0.000 0.502 116 P HA -0.101 nan 4.420 nan 0.000 0.231 116 P C 0.708 178.012 177.300 0.007 0.000 1.158 116 P CA 0.854 63.964 63.100 0.018 0.000 0.763 116 P CB 0.294 32.002 31.700 0.013 0.000 0.805 117 D N -0.324 120.089 120.400 0.023 0.000 2.328 117 D HA 0.003 4.662 4.640 0.032 0.000 0.221 117 D C 1.144 177.432 176.300 -0.020 0.000 1.072 117 D CA -0.279 53.724 54.000 0.003 0.000 0.850 117 D CB -0.991 39.818 40.800 0.016 0.000 0.922 117 D HN 0.237 nan 8.370 nan 0.000 0.516 118 L N -1.106 120.086 121.223 -0.051 0.000 2.499 118 L HA 0.535 4.894 4.340 0.032 0.000 0.281 118 L C 0.306 177.152 176.870 -0.040 0.000 1.234 118 L CA -0.280 54.505 54.840 -0.092 0.000 0.839 118 L CB 0.547 42.446 42.059 -0.267 0.000 1.104 118 L HN -0.064 nan 8.230 nan 0.000 0.500 119 G N 2.050 110.848 108.800 -0.003 0.000 2.420 119 G HA2 0.578 4.557 3.960 0.032 0.000 0.331 119 G HA3 0.578 4.557 3.960 0.032 0.000 0.331 119 G C -1.062 173.895 174.900 0.096 0.000 1.168 119 G CA -0.597 44.526 45.100 0.038 0.000 0.936 119 G HN 0.575 nan 8.290 nan 0.000 0.479 120 V N 2.812 122.792 119.914 0.111 0.000 2.495 120 V HA 0.402 4.541 4.120 0.032 0.000 0.298 120 V C -0.536 175.663 176.094 0.176 0.000 1.031 120 V CA -0.867 61.540 62.300 0.177 0.000 0.871 120 V CB 1.596 33.516 31.823 0.162 0.000 0.988 120 V HN 0.527 nan 8.190 nan 0.000 0.432 121 I N 4.061 124.755 120.570 0.208 0.000 2.339 121 I HA 0.293 4.482 4.170 0.032 0.000 0.290 121 I C -0.515 175.745 176.117 0.239 0.000 0.994 121 I CA -0.565 60.848 61.300 0.189 0.000 1.191 121 I CB 1.467 39.552 38.000 0.142 0.000 1.343 121 I HN 0.760 nan 8.210 nan 0.000 0.458 122 W N 8.156 129.475 121.300 0.031 0.000 2.322 122 W HA 0.452 5.131 4.660 0.032 0.000 0.321 122 W C -1.455 175.128 176.519 0.106 0.000 0.991 122 W CA -0.549 56.840 57.345 0.073 0.000 1.448 122 W CB 1.584 31.012 29.460 -0.053 0.000 1.239 122 W HN 0.100 nan 8.180 nan 0.000 0.399 123 V N 6.685 126.554 119.914 -0.075 0.000 2.383 123 V HA 0.363 4.502 4.120 0.032 0.000 0.275 123 V C -0.140 175.816 176.094 -0.231 0.000 1.036 123 V CA 0.289 62.449 62.300 -0.233 0.000 0.889 123 V CB 1.330 32.684 31.823 -0.783 0.000 0.985 123 V HN 0.432 nan 8.190 nan 0.000 0.459 124 D N 3.014 123.407 120.400 -0.012 0.000 2.751 124 D HA 0.268 4.927 4.640 0.032 0.000 0.236 124 D C 0.318 176.653 176.300 0.059 0.000 1.196 124 D CA 0.029 54.100 54.000 0.119 0.000 0.741 124 D CB 2.126 43.187 40.800 0.434 0.000 1.474 124 D HN 0.455 nan 8.370 nan 0.000 0.452 125 A N 1.975 124.756 122.820 -0.065 0.000 2.119 125 A HA 0.073 4.412 4.320 0.032 0.000 0.216 125 A C 0.331 177.626 177.584 -0.483 0.000 1.152 125 A CA 1.152 53.003 52.037 -0.310 0.000 0.708 125 A CB -0.300 18.421 19.000 -0.465 0.000 0.805 125 A HN 0.534 nan 8.150 nan 0.000 0.460 126 H N -2.596 116.518 119.070 0.072 0.000 2.679 126 H HA 0.415 4.990 4.556 0.032 0.000 0.367 126 H C 1.144 176.458 175.328 -0.024 0.000 1.162 126 H CA 0.059 56.113 56.048 0.010 0.000 1.181 126 H CB 1.411 31.192 29.762 0.032 0.000 1.693 126 H HN 0.114 nan 8.280 nan 0.000 0.538 127 T N -2.434 112.047 114.554 -0.122 0.000 3.067 127 T HA -0.017 4.352 4.350 0.032 0.000 0.257 127 T C 0.182 174.736 174.700 -0.244 0.000 1.105 127 T CA 0.338 62.146 62.100 -0.487 0.000 1.104 127 T CB -0.153 68.304 68.868 -0.685 0.000 0.925 127 T HN 0.676 nan 8.240 nan 0.000 0.498 128 D N 0.256 120.617 120.400 -0.064 0.000 2.751 128 D HA -0.145 4.514 4.640 0.032 0.000 0.233 128 D C 0.077 176.296 176.300 -0.135 0.000 1.149 128 D CA 0.357 54.330 54.000 -0.046 0.000 0.682 128 D CB -1.579 39.279 40.800 0.097 0.000 1.068 128 D HN 0.578 nan 8.370 nan 0.000 0.429 129 I N -0.773 119.717 120.570 -0.134 0.000 3.856 129 I HA 0.023 4.212 4.170 0.032 0.000 0.330 129 I C 0.335 176.400 176.117 -0.086 0.000 1.546 129 I CA -0.299 60.927 61.300 -0.124 0.000 1.132 129 I CB 0.088 38.013 38.000 -0.125 0.000 1.157 129 I HN -0.098 nan 8.210 nan 0.000 0.440 130 N N 1.990 120.655 118.700 -0.058 0.000 2.441 130 N HA 0.057 4.816 4.740 0.032 0.000 0.251 130 N C 0.235 175.705 175.510 -0.067 0.000 1.242 130 N CA 0.576 53.597 53.050 -0.047 0.000 0.898 130 N CB 1.015 39.489 38.487 -0.021 0.000 1.100 130 N HN 0.268 nan 8.380 nan 0.000 0.443 131 T N -1.314 113.185 114.554 -0.091 0.000 2.912 131 T HA 0.330 4.699 4.350 0.032 0.000 0.280 131 T C -1.875 172.761 174.700 -0.107 0.000 0.989 131 T CA -1.689 60.318 62.100 -0.155 0.000 0.995 131 T CB 1.559 70.325 68.868 -0.171 0.000 1.077 131 T HN 0.152 nan 8.240 nan 0.000 0.531 132 P HA 0.014 nan 4.420 nan 0.000 0.222 132 P C 1.156 178.428 177.300 -0.048 0.000 1.142 132 P CA 0.907 63.984 63.100 -0.039 0.000 0.788 132 P CB -0.111 31.584 31.700 -0.008 0.000 0.767 133 L N -2.091 119.089 121.223 -0.071 0.000 2.477 133 L HA 0.062 4.421 4.340 0.032 0.000 0.220 133 L C 2.002 178.835 176.870 -0.061 0.000 1.106 133 L CA 1.455 56.255 54.840 -0.068 0.000 0.851 133 L CB -0.963 41.053 42.059 -0.073 0.000 0.994 133 L HN 0.107 nan 8.230 nan 0.000 0.462 134 T N -5.522 108.997 114.554 -0.057 0.000 2.990 134 T HA -0.005 4.364 4.350 0.032 0.000 0.250 134 T C 1.078 175.758 174.700 -0.033 0.000 1.041 134 T CA 0.027 62.098 62.100 -0.048 0.000 1.010 134 T CB -0.124 68.716 68.868 -0.046 0.000 1.003 134 T HN 0.068 nan 8.240 nan 0.000 0.499 135 T N 1.490 116.030 114.554 -0.024 0.000 2.937 135 T HA 0.150 4.519 4.350 0.032 0.000 0.316 135 T C 1.043 175.739 174.700 -0.006 0.000 1.079 135 T CA 0.619 62.716 62.100 -0.004 0.000 1.131 135 T CB 0.587 69.467 68.868 0.020 0.000 1.000 135 T HN 0.294 nan 8.240 nan 0.000 0.549 136 T N 2.434 116.989 114.554 0.001 0.000 3.034 136 T HA 0.048 4.417 4.350 0.032 0.000 0.248 136 T C 2.264 176.969 174.700 0.009 0.000 1.040 136 T CA 0.719 62.818 62.100 -0.001 0.000 1.107 136 T CB -0.085 68.781 68.868 -0.003 0.000 0.932 136 T HN 0.763 nan 8.240 nan 0.000 0.474 137 S N 0.520 116.234 115.700 0.023 0.000 2.421 137 S HA 0.325 4.814 4.470 0.032 0.000 0.224 137 S C 2.042 176.668 174.600 0.044 0.000 1.035 137 S CA 1.139 59.360 58.200 0.035 0.000 0.953 137 S CB -0.295 62.935 63.200 0.051 0.000 0.810 137 S HN 0.669 nan 8.310 nan 0.000 0.497 138 G N 1.338 110.172 108.800 0.057 0.000 2.175 138 G HA2 -0.205 3.774 3.960 0.032 0.000 0.244 138 G HA3 -0.205 3.774 3.960 0.032 0.000 0.244 138 G C -0.303 174.661 174.900 0.106 0.000 0.982 138 G CA -0.051 45.093 45.100 0.072 0.000 0.641 138 G HN 0.541 nan 8.290 nan 0.000 0.527 139 N N 0.694 119.467 118.700 0.120 0.000 2.452 139 N HA 0.367 5.125 4.740 0.032 0.000 0.266 139 N C 1.561 177.211 175.510 0.235 0.000 1.175 139 N CA -0.138 53.008 53.050 0.159 0.000 0.945 139 N CB 1.199 39.797 38.487 0.184 0.000 1.063 139 N HN 0.235 nan 8.380 nan 0.000 0.472 140 L N 1.699 123.056 121.223 0.223 0.000 2.362 140 L HA -0.137 4.222 4.340 0.032 0.000 0.219 140 L C 1.931 178.986 176.870 0.308 0.000 1.134 140 L CA 0.814 55.801 54.840 0.245 0.000 0.807 140 L CB -0.380 41.826 42.059 0.245 0.000 0.927 140 L HN 0.738 nan 8.230 nan 0.000 0.447 141 H N -2.578 116.591 119.070 0.164 0.000 2.545 141 H HA -0.005 4.569 4.556 0.031 0.000 0.282 141 H C 1.763 177.194 175.328 0.170 0.000 1.020 141 H CA 0.591 56.758 56.048 0.197 0.000 1.243 141 H CB -0.054 29.822 29.762 0.191 0.000 1.377 141 H HN 0.206 nan 8.280 nan 0.000 0.581 142 G N -0.033 108.842 108.800 0.125 0.000 3.233 142 G HA2 0.033 4.012 3.960 0.032 0.000 0.234 142 G HA3 0.033 4.012 3.960 0.032 0.000 0.234 142 G C 0.869 175.797 174.900 0.047 0.000 1.137 142 G CA -0.255 44.831 45.100 -0.024 0.000 0.763 142 G HN 0.483 nan 8.290 nan 0.000 0.549 143 Q N -0.161 119.715 119.800 0.126 0.000 2.164 143 Q HA 0.090 4.449 4.340 0.032 0.000 0.226 143 Q C -1.053 175.064 176.000 0.194 0.000 0.813 143 Q CA -0.713 55.173 55.803 0.138 0.000 0.978 143 Q CB 0.911 29.783 28.738 0.224 0.000 1.149 143 Q HN 0.279 nan 8.270 nan 0.000 0.489 144 P HA -0.159 nan 4.420 nan 0.000 0.216 144 P C 1.354 178.724 177.300 0.117 0.000 1.150 144 P CA 1.200 64.421 63.100 0.202 0.000 0.837 144 P CB 0.157 32.022 31.700 0.275 0.000 0.786 145 V N 1.261 121.106 119.914 -0.115 0.000 2.515 145 V HA -0.196 3.943 4.120 0.032 0.000 0.250 145 V C 2.997 179.030 176.094 -0.102 0.000 1.058 145 V CA 2.295 64.450 62.300 -0.243 0.000 1.064 145 V CB -1.738 29.788 31.823 -0.496 0.000 0.675 145 V HN 0.305 nan 8.190 nan 0.000 0.461 146 S N 0.025 115.683 115.700 -0.070 0.000 2.399 146 S HA -0.169 4.320 4.470 0.032 0.000 0.231 146 S C 1.846 176.335 174.600 -0.184 0.000 1.022 146 S CA 1.384 59.500 58.200 -0.139 0.000 0.983 146 S CB -0.716 62.365 63.200 -0.198 0.000 0.803 146 S HN 0.484 nan 8.310 nan 0.000 0.480 147 F N 1.328 121.197 119.950 -0.135 0.000 2.407 147 F HA 0.329 4.873 4.527 0.027 0.000 0.299 147 F C 1.918 177.646 175.800 -0.120 0.000 1.097 147 F CA 0.622 58.533 58.000 -0.149 0.000 1.422 147 F CB -0.179 38.719 39.000 -0.170 0.000 1.067 147 F HN 0.187 nan 8.300 nan 0.000 0.539 148 L N -0.691 120.579 121.223 0.077 0.000 2.529 148 L HA 0.092 4.451 4.340 0.032 0.000 0.223 148 L C 0.331 177.186 176.870 -0.024 0.000 1.113 148 L CA 0.092 54.947 54.840 0.025 0.000 0.861 148 L CB -0.050 42.023 42.059 0.024 0.000 1.012 148 L HN -0.053 nan 8.230 nan 0.000 0.461 149 L N 0.555 121.746 121.223 -0.052 0.000 2.281 149 L HA 0.134 4.493 4.340 0.032 0.000 0.285 149 L C 1.201 178.035 176.870 -0.059 0.000 1.074 149 L CA -0.126 54.677 54.840 -0.062 0.000 0.817 149 L CB 1.395 43.407 42.059 -0.079 0.000 1.168 149 L HN 0.062 nan 8.230 nan 0.000 0.434 150 K N 1.799 122.171 120.400 -0.046 0.000 2.103 150 K HA -0.204 4.135 4.320 0.032 0.000 0.207 150 K C 1.363 177.934 176.600 -0.048 0.000 1.048 150 K CA 1.528 57.790 56.287 -0.043 0.000 0.930 150 K CB 0.135 32.615 32.500 -0.033 0.000 0.716 150 K HN 0.538 nan 8.250 nan 0.000 0.444 151 E N 0.277 120.447 120.200 -0.049 0.000 2.268 151 E HA -0.121 4.248 4.350 0.032 0.000 0.195 151 E C 1.008 177.574 176.600 -0.058 0.000 0.995 151 E CA 0.624 56.995 56.400 -0.049 0.000 0.836 151 E CB 0.120 29.791 29.700 -0.048 0.000 0.763 151 E HN 0.040 nan 8.360 nan 0.000 0.491 152 L N 0.383 121.562 121.223 -0.073 0.000 2.607 152 L HA 0.150 4.509 4.340 0.032 0.000 0.228 152 L C 0.345 177.154 176.870 -0.102 0.000 1.123 152 L CA 0.261 55.047 54.840 -0.090 0.000 0.890 152 L CB -0.325 41.664 42.059 -0.116 0.000 1.103 152 L HN -0.113 nan 8.230 nan 0.000 0.468 153 K N -0.187 120.162 120.400 -0.085 0.000 2.453 153 K HA 0.285 4.624 4.320 0.032 0.000 0.280 153 K C 1.203 177.764 176.600 -0.064 0.000 1.045 153 K CA 1.038 57.278 56.287 -0.077 0.000 1.059 153 K CB 0.036 32.501 32.500 -0.058 0.000 0.901 153 K HN 0.319 nan 8.250 nan 0.000 0.475 154 G N 3.677 112.437 108.800 -0.066 0.000 2.284 154 G HA2 -0.192 3.787 3.960 0.032 0.000 0.216 154 G HA3 -0.192 3.787 3.960 0.032 0.000 0.216 154 G C 0.537 175.401 174.900 -0.059 0.000 1.009 154 G CA -0.202 44.867 45.100 -0.052 0.000 0.625 154 G HN 0.591 nan 8.290 nan 0.000 0.501 155 K N -0.211 120.139 120.400 -0.082 0.000 2.399 155 K HA 0.452 4.791 4.320 0.032 0.000 0.204 155 K C -0.149 176.372 176.600 -0.131 0.000 1.023 155 K CA -0.042 56.192 56.287 -0.089 0.000 1.127 155 K CB 1.112 33.565 32.500 -0.079 0.000 0.856 155 K HN 0.382 nan 8.250 nan 0.000 0.514 156 I N 3.051 123.525 120.570 -0.160 0.000 2.405 156 I HA 0.173 4.362 4.170 0.032 0.000 0.280 156 I C -2.324 173.703 176.117 -0.150 0.000 1.027 156 I CA -2.161 58.990 61.300 -0.248 0.000 1.161 156 I CB 1.309 39.056 38.000 -0.422 0.000 1.300 156 I HN -0.106 nan 8.210 nan 0.000 0.463 157 P HA 0.061 nan 4.420 nan 0.000 0.269 157 P C -0.821 176.500 177.300 0.035 0.000 1.217 157 P CA -0.312 62.815 63.100 0.045 0.000 0.783 157 P CB 0.446 32.261 31.700 0.192 0.000 0.898 158 D N 0.760 121.179 120.400 0.032 0.000 2.357 158 D HA 0.071 4.730 4.640 0.032 0.000 0.265 158 D C -0.156 176.033 176.300 -0.184 0.000 1.334 158 D CA 0.296 54.280 54.000 -0.027 0.000 0.984 158 D CB -0.112 40.672 40.800 -0.026 0.000 1.077 158 D HN -0.028 nan 8.370 nan 0.000 0.514 159 V N 4.766 124.612 119.914 -0.113 0.000 2.465 159 V HA 0.194 4.333 4.120 0.032 0.000 0.279 159 V C -1.912 174.158 176.094 -0.040 0.000 1.045 159 V CA -1.689 60.473 62.300 -0.230 0.000 0.938 159 V CB 1.189 33.101 31.823 0.148 0.000 0.986 159 V HN 0.310 nan 8.190 nan 0.000 0.467 160 P HA 0.259 nan 4.420 nan 0.000 0.268 160 P C 0.943 178.293 177.300 0.084 0.000 1.204 160 P CA 1.061 64.132 63.100 -0.047 0.000 0.768 160 P CB 0.710 32.361 31.700 -0.081 0.000 0.842 161 G N 1.620 110.437 108.800 0.028 0.000 2.195 161 G HA2 -0.286 3.693 3.960 0.032 0.000 0.246 161 G HA3 -0.286 3.693 3.960 0.032 0.000 0.246 161 G C 0.330 175.126 174.900 -0.173 0.000 0.984 161 G CA -0.310 44.728 45.100 -0.102 0.000 0.633 161 G HN 0.446 nan 8.290 nan 0.000 0.525 162 F N 1.829 121.828 119.950 0.083 0.000 2.668 162 F HA 0.300 4.841 4.527 0.024 0.000 0.301 162 F C 2.153 177.801 175.800 -0.254 0.000 1.106 162 F CA 0.622 58.556 58.000 -0.111 0.000 1.289 162 F CB 0.688 39.615 39.000 -0.122 0.000 1.006 162 F HN 0.239 nan 8.300 nan 0.000 0.535 163 S N 0.543 116.301 115.700 0.095 0.000 2.442 163 S HA -0.199 4.290 4.470 0.032 0.000 0.236 163 S C 1.700 176.322 174.600 0.036 0.000 1.007 163 S CA 0.913 59.148 58.200 0.057 0.000 0.965 163 S CB -0.811 62.443 63.200 0.091 0.000 0.773 163 S HN 0.681 nan 8.310 nan 0.000 0.504 164 W N 1.383 122.710 121.300 0.045 0.000 3.077 164 W HA 0.426 5.106 4.660 0.033 0.000 0.245 164 W C -0.336 176.220 176.519 0.062 0.000 1.316 164 W CA -0.631 56.733 57.345 0.032 0.000 1.537 164 W CB -0.967 28.491 29.460 -0.003 0.000 1.131 164 W HN 0.004 nan 8.180 nan 0.000 0.695 165 V N 2.635 122.129 119.914 -0.700 0.000 2.546 165 V HA 0.290 4.428 4.120 0.032 0.000 0.284 165 V C 0.112 176.063 176.094 -0.238 0.000 1.050 165 V CA 0.453 62.318 62.300 -0.726 0.000 0.981 165 V CB 1.397 32.785 31.823 -0.724 0.000 0.990 165 V HN -0.062 nan 8.190 nan 0.000 0.474 166 T N 6.518 120.989 114.554 -0.139 0.000 2.890 166 T HA 0.384 4.753 4.350 0.032 0.000 0.295 166 T C -2.624 172.053 174.700 -0.037 0.000 0.993 166 T CA -1.015 61.053 62.100 -0.053 0.000 0.979 166 T CB 1.669 70.535 68.868 -0.003 0.000 0.967 166 T HN 0.434 nan 8.240 nan 0.000 0.441 167 P HA 0.026 nan 4.420 nan 0.000 0.259 167 P C 0.664 177.957 177.300 -0.013 0.000 1.163 167 P CA -0.048 63.037 63.100 -0.026 0.000 0.760 167 P CB 0.126 31.803 31.700 -0.037 0.000 0.762 168 C N 2.370 121.667 119.300 -0.004 0.000 3.559 168 C HA 0.523 5.002 4.460 0.032 0.000 0.314 168 C C 0.595 175.579 174.990 -0.010 0.000 1.419 168 C CA -0.641 58.377 59.018 0.001 0.000 1.775 168 C CB -1.463 26.289 27.740 0.021 0.000 2.430 168 C HN 0.555 nan 8.230 nan 0.000 0.686 169 I N -0.458 120.101 120.570 -0.018 0.000 2.582 169 I HA 0.702 4.891 4.170 0.032 0.000 0.292 169 I C -0.264 175.835 176.117 -0.030 0.000 1.066 169 I CA -0.445 60.840 61.300 -0.025 0.000 1.053 169 I CB 1.821 39.804 38.000 -0.029 0.000 1.241 169 I HN 0.034 nan 8.210 nan 0.000 0.421 170 S N 4.441 120.125 115.700 -0.026 0.000 2.632 170 S HA 0.663 5.152 4.470 0.032 0.000 0.271 170 S C 1.477 176.064 174.600 -0.022 0.000 1.260 170 S CA 0.044 58.228 58.200 -0.027 0.000 1.010 170 S CB 1.628 64.814 63.200 -0.023 0.000 0.965 170 S HN 1.082 nan 8.310 nan 0.000 0.534 171 A N 3.224 126.031 122.820 -0.021 0.000 1.971 171 A HA -0.194 4.145 4.320 0.032 0.000 0.222 171 A C 2.062 179.667 177.584 0.035 0.000 1.182 171 A CA 2.189 54.220 52.037 -0.009 0.000 0.649 171 A CB -0.945 18.048 19.000 -0.012 0.000 0.818 171 A HN 0.963 nan 8.150 nan 0.000 0.458 172 K N -1.244 119.180 120.400 0.040 0.000 2.487 172 K HA -0.008 4.331 4.320 0.032 0.000 0.192 172 K C -0.327 176.322 176.600 0.082 0.000 1.027 172 K CA 1.057 57.400 56.287 0.094 0.000 1.054 172 K CB 0.005 32.510 32.500 0.008 0.000 0.824 172 K HN 0.248 nan 8.250 nan 0.000 0.510 173 D N 1.092 121.522 120.400 0.050 0.000 2.363 173 D HA 0.179 4.838 4.640 0.032 0.000 0.214 173 D C -0.065 176.277 176.300 0.070 0.000 1.093 173 D CA 0.057 54.078 54.000 0.035 0.000 0.837 173 D CB 0.446 41.245 40.800 -0.002 0.000 0.948 173 D HN 0.334 nan 8.370 nan 0.000 0.507 174 I N 0.197 120.817 120.570 0.083 0.000 2.730 174 I HA 0.343 4.532 4.170 0.032 0.000 0.298 174 I C -1.499 174.631 176.117 0.023 0.000 1.089 174 I CA -0.795 60.511 61.300 0.010 0.000 1.041 174 I CB 2.295 40.199 38.000 -0.160 0.000 1.235 174 I HN -0.405 nan 8.210 nan 0.000 0.423 175 V N 6.546 126.469 119.914 0.015 0.000 2.656 175 V HA 0.435 4.574 4.120 0.032 0.000 0.307 175 V C -1.178 174.942 176.094 0.043 0.000 1.051 175 V CA -0.581 61.744 62.300 0.042 0.000 0.893 175 V CB 1.707 33.630 31.823 0.167 0.000 0.999 175 V HN 0.527 nan 8.190 nan 0.000 0.426 176 Y N 4.093 124.519 120.300 0.209 0.000 2.334 176 Y HA 0.724 5.293 4.550 0.030 0.000 0.328 176 Y C 0.183 176.250 175.900 0.278 0.000 1.130 176 Y CA -0.824 57.423 58.100 0.246 0.000 1.163 176 Y CB 1.574 40.137 38.460 0.171 0.000 1.207 176 Y HN 0.413 nan 8.280 nan 0.000 0.471 177 I N 1.186 122.000 120.570 0.407 0.000 2.607 177 I HA 0.476 4.665 4.170 0.032 0.000 0.290 177 I C 0.383 176.607 176.117 0.177 0.000 1.129 177 I CA -0.574 60.895 61.300 0.282 0.000 1.042 177 I CB 2.294 40.399 38.000 0.175 0.000 1.242 177 I HN 0.760 nan 8.210 nan 0.000 0.421 178 G N 4.931 113.819 108.800 0.146 0.000 2.179 178 G HA2 -0.172 3.807 3.960 0.032 0.000 0.220 178 G HA3 -0.172 3.807 3.960 0.032 0.000 0.220 178 G C 0.050 174.970 174.900 0.034 0.000 0.990 178 G CA -0.670 44.472 45.100 0.070 0.000 0.646 178 G HN 0.452 nan 8.290 nan 0.000 0.517 179 L N 0.428 121.677 121.223 0.043 0.000 2.490 179 L HA 0.404 4.763 4.340 0.032 0.000 0.274 179 L C 1.721 178.553 176.870 -0.063 0.000 1.201 179 L CA 1.085 55.895 54.840 -0.051 0.000 0.869 179 L CB 0.408 42.405 42.059 -0.104 0.000 1.123 179 L HN 0.561 nan 8.230 nan 0.000 0.484 180 R N 0.029 120.456 120.500 -0.122 0.000 2.371 180 R HA 0.174 4.533 4.340 0.032 0.000 0.261 180 R C -0.710 175.522 176.300 -0.113 0.000 0.768 180 R CA -0.427 55.615 56.100 -0.097 0.000 0.992 180 R CB 0.231 30.490 30.300 -0.068 0.000 1.687 180 R HN 0.465 nan 8.270 nan 0.000 0.463 181 D N 1.513 121.823 120.400 -0.151 0.000 2.429 181 D HA 0.223 4.882 4.640 0.032 0.000 0.255 181 D C -1.332 174.967 176.300 -0.003 0.000 1.257 181 D CA -0.305 53.661 54.000 -0.057 0.000 0.890 181 D CB 1.686 42.492 40.800 0.009 0.000 1.267 181 D HN 0.014 nan 8.370 nan 0.000 0.521 182 V N 2.772 122.647 119.914 -0.065 0.000 2.398 182 V HA 0.352 4.491 4.120 0.032 0.000 0.286 182 V C 0.463 176.522 176.094 -0.059 0.000 1.026 182 V CA -0.861 61.390 62.300 -0.083 0.000 0.868 182 V CB 1.668 33.399 31.823 -0.153 0.000 0.982 182 V HN 0.328 nan 8.190 nan 0.000 0.443 183 D N 5.863 126.244 120.400 -0.033 0.000 2.360 183 D HA 0.190 4.849 4.640 0.032 0.000 0.242 183 D C -1.459 174.837 176.300 -0.007 0.000 1.184 183 D CA -1.500 52.487 54.000 -0.021 0.000 0.930 183 D CB 1.066 41.857 40.800 -0.015 0.000 1.161 183 D HN 0.240 nan 8.370 nan 0.000 0.447 184 P HA -0.068 nan 4.420 nan 0.000 0.214 184 P C 1.400 178.742 177.300 0.070 0.000 1.162 184 P CA 1.439 64.559 63.100 0.033 0.000 0.879 184 P CB 0.091 31.793 31.700 0.003 0.000 0.786 185 G N 0.049 108.864 108.800 0.026 0.000 2.469 185 G HA2 -0.282 3.697 3.960 0.032 0.000 0.219 185 G HA3 -0.282 3.697 3.960 0.032 0.000 0.219 185 G C 1.461 176.404 174.900 0.071 0.000 1.150 185 G CA 0.831 45.953 45.100 0.035 0.000 0.763 185 G HN 0.296 nan 8.290 nan 0.000 0.561 186 E N -0.666 119.546 120.200 0.021 0.000 2.051 186 E HA -0.149 4.220 4.350 0.032 0.000 0.192 186 E C 2.160 178.745 176.600 -0.025 0.000 0.991 186 E CA 0.740 57.123 56.400 -0.027 0.000 0.799 186 E CB -0.364 29.294 29.700 -0.070 0.000 0.748 186 E HN 0.584 nan 8.360 nan 0.000 0.449 187 H N -0.334 118.677 119.070 -0.098 0.000 2.352 187 H HA -0.199 4.376 4.556 0.031 0.000 0.299 187 H C 2.134 177.424 175.328 -0.062 0.000 1.097 187 H CA 1.714 57.686 56.048 -0.126 0.000 1.311 187 H CB -0.045 29.656 29.762 -0.102 0.000 1.377 187 H HN 0.219 nan 8.280 nan 0.000 0.504 188 Y N 1.349 121.594 120.300 -0.091 0.000 2.114 188 Y HA -0.247 4.321 4.550 0.031 0.000 0.282 188 Y C 2.573 178.392 175.900 -0.136 0.000 1.165 188 Y CA 1.952 59.983 58.100 -0.116 0.000 1.148 188 Y CB -0.578 37.846 38.460 -0.058 0.000 0.972 188 Y HN 0.140 nan 8.280 nan 0.000 0.504 189 I N -0.432 120.098 120.570 -0.068 0.000 2.286 189 I HA -0.337 3.852 4.170 0.032 0.000 0.248 189 I C 2.504 178.494 176.117 -0.211 0.000 1.115 189 I CA 1.164 62.376 61.300 -0.145 0.000 1.392 189 I CB -0.500 37.470 38.000 -0.049 0.000 1.065 189 I HN 0.324 nan 8.210 nan 0.000 0.418 190 L N 0.652 121.742 121.223 -0.222 0.000 1.989 190 L HA -0.242 4.117 4.340 0.032 0.000 0.211 190 L C 2.711 179.456 176.870 -0.209 0.000 1.071 190 L CA 1.700 56.409 54.840 -0.218 0.000 0.749 190 L CB -0.480 41.359 42.059 -0.367 0.000 0.890 190 L HN 0.260 nan 8.230 nan 0.000 0.431 191 K N -1.095 119.105 120.400 -0.332 0.000 2.155 191 K HA -0.071 4.268 4.320 0.032 0.000 0.203 191 K C 1.964 178.404 176.600 -0.266 0.000 1.052 191 K CA 1.379 57.502 56.287 -0.274 0.000 0.948 191 K CB -0.253 32.038 32.500 -0.348 0.000 0.728 191 K HN 0.328 nan 8.250 nan 0.000 0.448 192 T N 2.017 116.331 114.554 -0.400 0.000 2.770 192 T HA 0.024 4.393 4.350 0.032 0.000 0.263 192 T C 1.766 176.327 174.700 -0.231 0.000 1.039 192 T CA 0.737 62.588 62.100 -0.415 0.000 1.142 192 T CB 0.021 68.448 68.868 -0.735 0.000 0.868 192 T HN 0.094 nan 8.240 nan 0.000 0.435 193 L N 0.647 121.759 121.223 -0.186 0.000 2.599 193 L HA 0.229 4.588 4.340 0.032 0.000 0.230 193 L C 1.643 178.474 176.870 -0.065 0.000 1.141 193 L CA 0.179 54.956 54.840 -0.105 0.000 0.877 193 L CB -0.632 41.376 42.059 -0.086 0.000 1.009 193 L HN 0.492 nan 8.230 nan 0.000 0.447 194 G N 1.548 110.305 108.800 -0.072 0.000 2.273 194 G HA2 -0.294 3.685 3.960 0.032 0.000 0.280 194 G HA3 -0.294 3.685 3.960 0.032 0.000 0.280 194 G C 0.193 175.098 174.900 0.008 0.000 1.047 194 G CA -0.071 45.010 45.100 -0.033 0.000 0.869 194 G HN 0.336 nan 8.290 nan 0.000 0.502 195 I N -0.333 120.257 120.570 0.032 0.000 2.588 195 I HA 0.189 4.378 4.170 0.032 0.000 0.283 195 I C 0.906 177.074 176.117 0.086 0.000 1.119 195 I CA -0.483 60.864 61.300 0.078 0.000 1.419 195 I CB 0.826 38.898 38.000 0.120 0.000 1.394 195 I HN -0.000 nan 8.210 nan 0.000 0.562 196 K N 7.137 127.498 120.400 -0.065 0.000 2.339 196 K HA 0.231 4.570 4.320 0.032 0.000 0.286 196 K C -1.266 175.249 176.600 -0.142 0.000 1.050 196 K CA 0.141 56.214 56.287 -0.356 0.000 0.956 196 K CB 0.177 32.139 32.500 -0.898 0.000 0.990 196 K HN 0.420 nan 8.250 nan 0.000 0.475 197 Y N 1.427 121.503 120.300 -0.374 0.000 2.513 197 Y HA 0.583 5.153 4.550 0.032 0.000 0.340 197 Y C -1.445 174.114 175.900 -0.568 0.000 1.055 197 Y CA -1.492 56.483 58.100 -0.208 0.000 1.020 197 Y CB 0.926 39.378 38.460 -0.014 0.000 1.301 197 Y HN 0.272 nan 8.280 nan 0.000 0.453 198 F N 2.804 122.843 119.950 0.149 0.000 2.359 198 F HA 0.509 5.055 4.527 0.032 0.000 0.369 198 F C 0.619 176.527 175.800 0.179 0.000 1.084 198 F CA -0.761 57.296 58.000 0.094 0.000 1.096 198 F CB 1.340 40.364 39.000 0.040 0.000 1.335 198 F HN 0.703 nan 8.300 nan 0.000 0.457 199 S N 2.678 118.577 115.700 0.332 0.000 2.617 199 S HA 0.143 4.632 4.470 0.032 0.000 0.259 199 S C 1.484 176.179 174.600 0.159 0.000 1.301 199 S CA -0.758 57.572 58.200 0.216 0.000 0.984 199 S CB 0.743 64.054 63.200 0.184 0.000 0.954 199 S HN 0.532 nan 8.310 nan 0.000 0.572 200 M N 1.097 120.754 119.600 0.094 0.000 2.267 200 M HA -0.074 4.425 4.480 0.032 0.000 0.263 200 M C 2.175 178.521 176.300 0.077 0.000 1.063 200 M CA 1.557 56.902 55.300 0.076 0.000 1.090 200 M CB -2.402 30.225 32.600 0.044 0.000 1.392 200 M HN 0.857 nan 8.290 nan 0.000 0.422 201 T N 0.159 114.760 114.554 0.078 0.000 2.746 201 T HA -0.141 4.228 4.350 0.032 0.000 0.267 201 T C 1.701 176.451 174.700 0.082 0.000 1.039 201 T CA 1.479 63.620 62.100 0.068 0.000 1.142 201 T CB -0.105 68.801 68.868 0.063 0.000 0.866 201 T HN 0.305 nan 8.240 nan 0.000 0.444 202 E N 0.659 120.930 120.200 0.118 0.000 2.150 202 E HA -0.019 4.350 4.350 0.032 0.000 0.193 202 E C 2.289 178.979 176.600 0.151 0.000 0.985 202 E CA 0.359 56.849 56.400 0.149 0.000 0.814 202 E CB -0.570 29.264 29.700 0.223 0.000 0.752 202 E HN 0.257 nan 8.360 nan 0.000 0.466 203 V N 1.529 121.525 119.914 0.137 0.000 2.427 203 V HA -0.229 3.910 4.120 0.032 0.000 0.248 203 V C 1.422 177.544 176.094 0.047 0.000 1.051 203 V CA 1.840 64.188 62.300 0.079 0.000 1.048 203 V CB -0.410 31.456 31.823 0.072 0.000 0.666 203 V HN 0.211 nan 8.190 nan 0.000 0.456 204 D N -0.225 120.206 120.400 0.052 0.000 2.097 204 D HA -0.140 4.519 4.640 0.032 0.000 0.197 204 D C 2.268 178.585 176.300 0.028 0.000 0.984 204 D CA 1.224 55.245 54.000 0.035 0.000 0.826 204 D CB -0.237 40.584 40.800 0.035 0.000 0.973 204 D HN 0.323 nan 8.370 nan 0.000 0.460 205 R N 0.304 120.827 120.500 0.038 0.000 2.082 205 R HA -0.073 4.286 4.340 0.032 0.000 0.234 205 R C 2.252 178.567 176.300 0.026 0.000 1.136 205 R CA 1.182 57.302 56.100 0.033 0.000 0.935 205 R CB -0.243 30.083 30.300 0.044 0.000 0.842 205 R HN 0.172 nan 8.270 nan 0.000 0.430 206 L N -0.862 120.381 121.223 0.033 0.000 2.354 206 L HA 0.276 4.635 4.340 0.032 0.000 0.212 206 L C 0.732 177.593 176.870 -0.016 0.000 1.091 206 L CA 0.301 55.151 54.840 0.017 0.000 0.828 206 L CB 0.244 42.324 42.059 0.036 0.000 0.973 206 L HN 0.594 nan 8.230 nan 0.000 0.461 207 G N 0.342 109.127 108.800 -0.025 0.000 2.785 207 G HA2 -0.218 3.761 3.960 0.032 0.000 0.686 207 G HA3 -0.218 3.761 3.960 0.032 0.000 0.686 207 G C -0.023 174.820 174.900 -0.095 0.000 1.155 207 G CA -0.332 44.731 45.100 -0.063 0.000 0.760 207 G HN -0.029 nan 8.290 nan 0.000 0.624 208 I N 2.431 122.925 120.570 -0.126 0.000 2.567 208 I HA 0.073 4.262 4.170 0.032 0.000 0.257 208 I C 2.496 178.529 176.117 -0.140 0.000 1.184 208 I CA 2.751 63.979 61.300 -0.120 0.000 1.451 208 I CB -0.641 37.300 38.000 -0.098 0.000 1.089 208 I HN 0.906 nan 8.210 nan 0.000 0.441 209 G N -0.013 108.633 108.800 -0.256 0.000 2.480 209 G HA2 -0.330 3.649 3.960 0.032 0.000 0.216 209 G HA3 -0.330 3.649 3.960 0.032 0.000 0.216 209 G C 1.762 176.645 174.900 -0.028 0.000 1.200 209 G CA 0.944 45.955 45.100 -0.147 0.000 0.782 209 G HN 0.258 nan 8.290 nan 0.000 0.554 210 K N 0.262 120.621 120.400 -0.068 0.000 2.097 210 K HA 0.026 4.365 4.320 0.032 0.000 0.206 210 K C 2.597 179.107 176.600 -0.149 0.000 1.049 210 K CA 0.835 57.085 56.287 -0.062 0.000 0.933 210 K CB -0.858 31.619 32.500 -0.038 0.000 0.717 210 K HN 0.169 nan 8.250 nan 0.000 0.442 211 V N 0.740 120.510 119.914 -0.240 0.000 2.324 211 V HA -0.304 3.835 4.120 0.032 0.000 0.250 211 V C 2.325 178.117 176.094 -0.502 0.000 1.060 211 V CA 1.830 63.771 62.300 -0.597 0.000 1.042 211 V CB -0.414 31.120 31.823 -0.482 0.000 0.650 211 V HN 0.343 nan 8.190 nan 0.000 0.450 212 M N -0.954 118.541 119.600 -0.175 0.000 2.200 212 M HA -0.114 4.385 4.480 0.032 0.000 0.265 212 M C 2.136 178.403 176.300 -0.056 0.000 1.066 212 M CA 1.419 56.674 55.300 -0.075 0.000 1.127 212 M CB -1.196 31.447 32.600 0.072 0.000 1.379 212 M HN 0.475 nan 8.290 nan 0.000 0.420 213 E N 0.857 121.038 120.200 -0.031 0.000 2.038 213 E HA -0.221 4.148 4.350 0.032 0.000 0.195 213 E C 1.690 178.291 176.600 0.002 0.000 1.000 213 E CA 1.603 58.001 56.400 -0.003 0.000 0.803 213 E CB 0.126 29.831 29.700 0.010 0.000 0.750 213 E HN 0.594 nan 8.360 nan 0.000 0.448 214 E N -0.501 119.682 120.200 -0.029 0.000 2.208 214 E HA -0.094 4.275 4.350 0.032 0.000 0.193 214 E C 2.115 178.794 176.600 0.133 0.000 0.988 214 E CA 1.083 57.526 56.400 0.072 0.000 0.828 214 E CB -0.050 29.742 29.700 0.154 0.000 0.763 214 E HN 0.182 nan 8.360 nan 0.000 0.478 215 T N 1.920 116.470 114.554 -0.007 0.000 2.708 215 T HA -0.111 4.258 4.350 0.032 0.000 0.266 215 T C 1.940 176.737 174.700 0.163 0.000 1.037 215 T CA 0.935 63.104 62.100 0.114 0.000 1.146 215 T CB -0.148 68.709 68.868 -0.018 0.000 0.865 215 T HN 0.095 nan 8.240 nan 0.000 0.435 216 L N 0.471 121.743 121.223 0.081 0.000 2.109 216 L HA -0.029 4.330 4.340 0.032 0.000 0.207 216 L C 2.854 179.772 176.870 0.081 0.000 1.086 216 L CA 0.839 55.719 54.840 0.068 0.000 0.760 216 L CB -0.531 41.541 42.059 0.021 0.000 0.910 216 L HN 0.270 nan 8.230 nan 0.000 0.437 217 S N -0.662 115.094 115.700 0.092 0.000 2.356 217 S HA -0.257 4.232 4.470 0.032 0.000 0.223 217 S C 2.073 176.738 174.600 0.108 0.000 1.032 217 S CA 1.154 59.404 58.200 0.084 0.000 1.005 217 S CB -0.349 62.901 63.200 0.084 0.000 0.867 217 S HN 0.458 nan 8.310 nan 0.000 0.449 218 Y N 1.597 121.927 120.300 0.049 0.000 2.114 218 Y HA -0.088 4.480 4.550 0.031 0.000 0.282 218 Y C 1.902 177.823 175.900 0.036 0.000 1.165 218 Y CA 1.943 60.074 58.100 0.053 0.000 1.148 218 Y CB -0.287 38.230 38.460 0.094 0.000 0.972 218 Y HN 0.266 nan 8.280 nan 0.000 0.504 219 L N -0.886 120.399 121.223 0.102 0.000 2.375 219 L HA -0.028 4.331 4.340 0.032 0.000 0.215 219 L C 1.596 178.445 176.870 -0.035 0.000 1.108 219 L CA 0.481 55.323 54.840 0.004 0.000 0.830 219 L CB -0.008 42.122 42.059 0.118 0.000 0.959 219 L HN 0.288 nan 8.230 nan 0.000 0.457 220 L N -1.962 119.254 121.223 -0.012 0.000 2.701 220 L HA 0.224 4.583 4.340 0.032 0.000 0.238 220 L C 2.325 179.178 176.870 -0.027 0.000 1.106 220 L CA 0.242 55.071 54.840 -0.017 0.000 0.898 220 L CB -0.081 41.976 42.059 -0.004 0.000 1.188 220 L HN 0.135 nan 8.230 nan 0.000 0.508 221 G N 0.486 109.267 108.800 -0.032 0.000 2.459 221 G HA2 -0.253 3.726 3.960 0.032 0.000 0.217 221 G HA3 -0.253 3.726 3.960 0.032 0.000 0.217 221 G C 1.657 176.534 174.900 -0.038 0.000 1.183 221 G CA 0.362 45.445 45.100 -0.028 0.000 0.776 221 G HN 0.082 nan 8.290 nan 0.000 0.552 222 R N 0.712 121.176 120.500 -0.059 0.000 2.105 222 R HA -0.029 4.330 4.340 0.032 0.000 0.239 222 R C 0.781 177.059 176.300 -0.037 0.000 1.135 222 R CA 1.526 57.595 56.100 -0.052 0.000 0.967 222 R CB -0.402 29.858 30.300 -0.067 0.000 0.861 222 R HN 0.649 nan 8.270 nan 0.000 0.442 223 K N -1.443 118.935 120.400 -0.037 0.000 2.894 223 K HA 0.133 4.472 4.320 0.032 0.000 0.293 223 K C -1.358 175.227 176.600 -0.025 0.000 1.091 223 K CA -0.837 55.435 56.287 -0.026 0.000 0.865 223 K CB 0.620 33.106 32.500 -0.023 0.000 1.441 223 K HN -0.384 nan 8.250 nan 0.000 0.361 224 K N 1.826 122.214 120.400 -0.020 0.000 2.436 224 K HA 0.197 4.536 4.320 0.032 0.000 0.275 224 K C -0.225 176.363 176.600 -0.019 0.000 0.999 224 K CA 0.292 56.567 56.287 -0.021 0.000 0.980 224 K CB 0.148 32.636 32.500 -0.020 0.000 0.919 224 K HN 0.746 nan 8.250 nan 0.000 0.484 225 R N 1.331 121.818 120.500 -0.022 0.000 2.663 225 R HA 0.459 4.818 4.340 0.032 0.000 0.267 225 R C -2.877 173.404 176.300 -0.032 0.000 1.038 225 R CA -1.987 54.100 56.100 -0.022 0.000 0.886 225 R CB 0.177 30.465 30.300 -0.020 0.000 1.249 225 R HN 0.213 nan 8.270 nan 0.000 0.463 226 P HA 0.101 nan 4.420 nan 0.000 0.265 226 P C -0.628 176.670 177.300 -0.004 0.000 1.193 226 P CA 0.096 63.157 63.100 -0.065 0.000 0.765 226 P CB 0.474 32.074 31.700 -0.166 0.000 0.823 227 I N 2.719 123.316 120.570 0.045 0.000 2.412 227 I HA 0.267 4.456 4.170 0.032 0.000 0.296 227 I C 0.384 176.626 176.117 0.208 0.000 0.987 227 I CA -0.610 60.747 61.300 0.096 0.000 1.180 227 I CB 1.083 39.115 38.000 0.052 0.000 1.340 227 I HN 0.421 nan 8.210 nan 0.000 0.455 228 H N 6.107 125.269 119.070 0.153 0.000 2.541 228 H HA 0.439 5.015 4.556 0.033 0.000 0.316 228 H C -1.188 174.228 175.328 0.147 0.000 1.043 228 H CA -0.756 55.428 56.048 0.225 0.000 1.232 228 H CB 1.296 31.230 29.762 0.287 0.000 1.406 228 H HN 0.399 nan 8.280 nan 0.000 0.469 229 L N 4.797 126.030 121.223 0.016 0.000 2.262 229 L HA 0.384 4.743 4.340 0.032 0.000 0.288 229 L C -0.682 176.225 176.870 0.060 0.000 1.035 229 L CA 0.049 54.933 54.840 0.073 0.000 0.820 229 L CB 1.099 43.172 42.059 0.024 0.000 1.204 229 L HN 0.529 nan 8.230 nan 0.000 0.424 230 S N 5.330 121.108 115.700 0.131 0.000 2.448 230 S HA 0.519 5.008 4.470 0.032 0.000 0.320 230 S C -1.023 173.485 174.600 -0.155 0.000 1.071 230 S CA -0.364 57.825 58.200 -0.017 0.000 1.113 230 S CB -0.006 63.086 63.200 -0.180 0.000 0.972 230 S HN 0.443 nan 8.310 nan 0.000 0.465 231 F N 4.566 124.377 119.950 -0.232 0.000 2.403 231 F HA 0.372 4.918 4.527 0.032 0.000 0.355 231 F C -0.158 175.479 175.800 -0.272 0.000 1.119 231 F CA -1.209 56.673 58.000 -0.197 0.000 1.007 231 F CB 1.021 39.941 39.000 -0.133 0.000 1.194 231 F HN 0.440 nan 8.300 nan 0.000 0.443 232 D N 4.587 124.880 120.400 -0.177 0.000 2.316 232 D HA 0.110 4.769 4.640 0.032 0.000 0.245 232 D C 1.168 177.522 176.300 0.090 0.000 1.171 232 D CA -0.093 53.839 54.000 -0.114 0.000 0.856 232 D CB 1.634 42.445 40.800 0.018 0.000 1.090 232 D HN 0.427 nan 8.370 nan 0.000 0.476 233 V N 1.671 121.688 119.914 0.172 0.000 3.078 233 V HA -0.111 4.028 4.120 0.032 0.000 0.265 233 V C 1.190 177.399 176.094 0.192 0.000 1.122 233 V CA 1.464 63.916 62.300 0.253 0.000 1.141 233 V CB -0.711 31.219 31.823 0.179 0.000 0.735 233 V HN 0.506 nan 8.190 nan 0.000 0.498 234 D N 1.036 121.530 120.400 0.156 0.000 2.363 234 D HA 0.084 4.743 4.640 0.032 0.000 0.226 234 D C 1.927 178.288 176.300 0.102 0.000 1.020 234 D CA 0.919 55.013 54.000 0.156 0.000 0.892 234 D CB -0.318 40.610 40.800 0.213 0.000 0.900 234 D HN 0.414 nan 8.370 nan 0.000 0.531 235 G N 0.328 109.160 108.800 0.053 0.000 2.408 235 G HA2 -0.030 3.949 3.960 0.032 0.000 0.217 235 G HA3 -0.030 3.949 3.960 0.032 0.000 0.217 235 G C 0.821 175.744 174.900 0.037 0.000 1.150 235 G CA 0.006 45.091 45.100 -0.025 0.000 0.776 235 G HN 0.289 nan 8.290 nan 0.000 0.542 236 L N 0.838 122.133 121.223 0.120 0.000 2.439 236 L HA 0.198 4.557 4.340 0.032 0.000 0.269 236 L C 0.214 177.224 176.870 0.234 0.000 1.179 236 L CA -0.726 54.234 54.840 0.200 0.000 0.828 236 L CB 0.757 42.973 42.059 0.261 0.000 1.106 236 L HN 0.098 nan 8.230 nan 0.000 0.467 237 D N 2.938 123.529 120.400 0.318 0.000 2.472 237 D HA 0.003 4.662 4.640 0.032 0.000 0.237 237 D C -1.518 174.890 176.300 0.179 0.000 1.141 237 D CA -0.810 53.330 54.000 0.232 0.000 0.875 237 D CB 0.969 41.909 40.800 0.233 0.000 1.192 237 D HN 0.245 nan 8.370 nan 0.000 0.450 238 P HA -0.123 nan 4.420 nan 0.000 0.228 238 P C 0.783 178.063 177.300 -0.035 0.000 1.151 238 P CA 0.725 63.856 63.100 0.053 0.000 0.770 238 P CB -0.120 31.604 31.700 0.039 0.000 0.786 239 S N -2.241 113.351 115.700 -0.181 0.000 2.481 239 S HA -0.041 4.448 4.470 0.032 0.000 0.231 239 S C 1.459 175.746 174.600 -0.522 0.000 0.996 239 S CA 0.598 58.565 58.200 -0.389 0.000 0.942 239 S CB -1.122 61.748 63.200 -0.550 0.000 0.768 239 S HN -0.004 nan 8.310 nan 0.000 0.520 240 F N 2.561 122.571 119.950 0.100 0.000 2.453 240 F HA 0.249 4.795 4.527 0.031 0.000 0.284 240 F C 1.444 177.323 175.800 0.132 0.000 1.065 240 F CA 0.593 58.681 58.000 0.147 0.000 1.411 240 F CB -0.376 38.753 39.000 0.215 0.000 1.131 240 F HN 0.262 nan 8.300 nan 0.000 0.582 241 T N -1.914 112.799 114.554 0.264 0.000 3.585 241 T HA 0.287 4.656 4.350 0.032 0.000 0.252 241 T C -2.176 172.600 174.700 0.127 0.000 1.382 241 T CA -1.565 60.649 62.100 0.189 0.000 1.584 241 T CB 0.812 69.799 68.868 0.199 0.000 0.892 241 T HN -0.136 nan 8.240 nan 0.000 0.671 242 P HA 0.080 nan 4.420 nan 0.000 0.217 242 P C 0.780 178.119 177.300 0.066 0.000 1.151 242 P CA 0.509 63.647 63.100 0.064 0.000 0.828 242 P CB -0.104 31.618 31.700 0.037 0.000 0.788 243 A N 0.025 122.885 122.820 0.067 0.000 2.981 243 A HA 0.393 4.732 4.320 0.032 0.000 0.280 243 A C 0.197 177.824 177.584 0.071 0.000 1.743 243 A CA 0.451 52.525 52.037 0.061 0.000 1.430 243 A CB -1.214 17.817 19.000 0.052 0.000 1.085 243 A HN 0.164 nan 8.150 nan 0.000 0.597 244 T N -0.155 114.446 114.554 0.078 0.000 2.885 244 T HA 0.487 4.856 4.350 0.032 0.000 0.322 244 T C 1.248 176.006 174.700 0.097 0.000 1.387 244 T CA 0.231 62.387 62.100 0.094 0.000 1.041 244 T CB 1.169 70.106 68.868 0.115 0.000 1.287 244 T HN 0.598 nan 8.240 nan 0.000 0.491 245 G N 1.150 110.016 108.800 0.111 0.000 2.402 245 G HA2 0.055 4.034 3.960 0.032 0.000 0.216 245 G HA3 0.055 4.034 3.960 0.032 0.000 0.216 245 G C 0.745 175.717 174.900 0.120 0.000 1.162 245 G CA 1.287 46.451 45.100 0.106 0.000 0.777 245 G HN 0.997 nan 8.290 nan 0.000 0.539 246 T N -0.020 114.626 114.554 0.154 0.000 3.427 246 T HA 0.529 4.898 4.350 0.032 0.000 0.306 246 T C -2.841 171.991 174.700 0.221 0.000 1.733 246 T CA -1.744 60.449 62.100 0.155 0.000 1.599 246 T CB 2.004 70.907 68.868 0.057 0.000 0.964 246 T HN 0.069 nan 8.240 nan 0.000 0.701 247 P HA 0.439 nan 4.420 nan 0.000 0.275 247 P C -0.726 176.648 177.300 0.123 0.000 1.227 247 P CA -0.398 62.785 63.100 0.138 0.000 0.781 247 P CB 1.565 33.323 31.700 0.095 0.000 0.906 248 V N 3.222 123.190 119.914 0.089 0.000 2.623 248 V HA 0.196 4.335 4.120 0.032 0.000 0.304 248 V C 0.765 176.877 176.094 0.031 0.000 1.054 248 V CA -1.016 61.312 62.300 0.047 0.000 0.882 248 V CB 1.758 33.578 31.823 -0.005 0.000 1.002 248 V HN 0.540 nan 8.190 nan 0.000 0.424 249 V N 1.706 121.635 119.914 0.026 0.000 3.237 249 V HA 0.782 4.921 4.120 0.032 0.000 0.305 249 V C 1.138 177.245 176.094 0.023 0.000 1.096 249 V CA 0.609 62.923 62.300 0.023 0.000 1.130 249 V CB 0.677 32.509 31.823 0.015 0.000 1.048 249 V HN 2.139 nan 8.190 nan 0.000 0.484 250 G N 1.385 110.204 108.800 0.032 0.000 2.256 250 G HA2 0.039 4.018 3.960 0.032 0.000 0.272 250 G HA3 0.039 4.018 3.960 0.032 0.000 0.272 250 G C 0.355 175.286 174.900 0.051 0.000 1.076 250 G CA 0.208 45.331 45.100 0.039 0.000 0.882 250 G HN 1.825 nan 8.290 nan 0.000 0.497 251 G N -1.287 107.560 108.800 0.078 0.000 2.568 251 G HA2 0.698 4.677 3.960 0.032 0.000 0.293 251 G HA3 0.698 4.677 3.960 0.032 0.000 0.293 251 G C 0.497 175.471 174.900 0.124 0.000 1.347 251 G CA -1.190 43.964 45.100 0.090 0.000 1.039 251 G HN 0.682 nan 8.290 nan 0.000 0.523 252 L N 0.784 122.075 121.223 0.113 0.000 2.485 252 L HA 0.208 4.567 4.340 0.032 0.000 0.275 252 L C 1.543 178.503 176.870 0.150 0.000 1.207 252 L CA -0.340 54.563 54.840 0.105 0.000 0.855 252 L CB 0.589 42.691 42.059 0.072 0.000 1.114 252 L HN 0.717 nan 8.230 nan 0.000 0.485 253 T N -1.093 113.521 114.554 0.100 0.000 2.816 253 T HA 0.058 4.427 4.350 0.032 0.000 0.282 253 T C 0.975 175.509 174.700 -0.277 0.000 0.993 253 T CA -0.287 61.832 62.100 0.032 0.000 0.994 253 T CB 0.583 69.494 68.868 0.071 0.000 1.025 253 T HN 0.500 nan 8.240 nan 0.000 0.529 254 Y N 1.299 120.960 120.300 -1.064 0.000 2.069 254 Y HA -0.207 4.362 4.550 0.032 0.000 0.278 254 Y C 2.926 178.632 175.900 -0.323 0.000 1.175 254 Y CA 1.967 59.564 58.100 -0.837 0.000 1.134 254 Y CB -0.181 37.623 38.460 -1.092 0.000 0.965 254 Y HN 0.625 nan 8.280 nan 0.000 0.498 255 R N -0.035 120.435 120.500 -0.051 0.000 2.073 255 R HA -0.187 4.172 4.340 0.032 0.000 0.234 255 R C 2.226 178.539 176.300 0.021 0.000 1.134 255 R CA 1.976 58.087 56.100 0.018 0.000 0.952 255 R CB -0.353 29.970 30.300 0.038 0.000 0.850 255 R HN 0.466 nan 8.270 nan 0.000 0.433 256 E N -0.614 119.593 120.200 0.011 0.000 2.085 256 E HA -0.160 4.209 4.350 0.032 0.000 0.194 256 E C 2.049 178.699 176.600 0.084 0.000 0.994 256 E CA 1.180 57.616 56.400 0.061 0.000 0.801 256 E CB -0.205 29.519 29.700 0.040 0.000 0.743 256 E HN 0.514 nan 8.360 nan 0.000 0.453 257 G N 0.928 109.737 108.800 0.014 0.000 2.418 257 G HA2 -0.226 3.753 3.960 0.032 0.000 0.217 257 G HA3 -0.226 3.753 3.960 0.032 0.000 0.217 257 G C 1.531 176.413 174.900 -0.029 0.000 1.158 257 G CA 0.414 45.549 45.100 0.058 0.000 0.771 257 G HN 0.103 nan 8.290 nan 0.000 0.545 258 L N -1.186 119.963 121.223 -0.123 0.000 2.156 258 L HA 0.031 4.390 4.340 0.032 0.000 0.208 258 L C 2.529 179.376 176.870 -0.037 0.000 1.095 258 L CA 0.669 55.433 54.840 -0.127 0.000 0.770 258 L CB -0.349 41.629 42.059 -0.135 0.000 0.914 258 L HN 0.268 nan 8.230 nan 0.000 0.439 259 Y N 0.810 121.076 120.300 -0.055 0.000 2.145 259 Y HA -0.258 4.311 4.550 0.031 0.000 0.286 259 Y C 2.511 178.400 175.900 -0.017 0.000 1.145 259 Y CA 1.429 59.511 58.100 -0.030 0.000 1.148 259 Y CB 0.002 38.447 38.460 -0.025 0.000 0.981 259 Y HN -0.035 nan 8.280 nan 0.000 0.507 260 I N -0.039 120.557 120.570 0.045 0.000 2.118 260 I HA -0.363 3.826 4.170 0.032 0.000 0.241 260 I C 2.357 178.432 176.117 -0.070 0.000 1.070 260 I CA 2.456 63.761 61.300 0.009 0.000 1.327 260 I CB -1.383 36.689 38.000 0.120 0.000 1.034 260 I HN 0.421 nan 8.210 nan 0.000 0.405 261 T N -2.199 112.320 114.554 -0.058 0.000 2.942 261 T HA -0.092 4.277 4.350 0.032 0.000 0.265 261 T C 1.637 176.264 174.700 -0.122 0.000 1.062 261 T CA 0.748 62.788 62.100 -0.099 0.000 1.139 261 T CB -0.385 68.388 68.868 -0.160 0.000 0.883 261 T HN 0.361 nan 8.240 nan 0.000 0.468 262 E N 0.979 121.083 120.200 -0.159 0.000 2.085 262 E HA -0.146 4.223 4.350 0.032 0.000 0.194 262 E C 2.473 178.992 176.600 -0.135 0.000 0.994 262 E CA 1.165 57.485 56.400 -0.133 0.000 0.801 262 E CB -0.046 29.546 29.700 -0.180 0.000 0.743 262 E HN 0.470 nan 8.360 nan 0.000 0.453 263 E N 0.385 120.410 120.200 -0.291 0.000 2.107 263 E HA -0.130 4.239 4.350 0.032 0.000 0.191 263 E C 2.079 178.597 176.600 -0.137 0.000 0.982 263 E CA 0.523 56.766 56.400 -0.261 0.000 0.809 263 E CB 0.002 29.473 29.700 -0.380 0.000 0.756 263 E HN 0.238 nan 8.360 nan 0.000 0.459 264 I N 0.568 121.075 120.570 -0.105 0.000 2.315 264 I HA -0.248 3.941 4.170 0.032 0.000 0.248 264 I C 2.344 178.419 176.117 -0.070 0.000 1.117 264 I CA 0.915 62.173 61.300 -0.071 0.000 1.404 264 I CB -1.282 36.687 38.000 -0.052 0.000 1.071 264 I HN 0.122 nan 8.210 nan 0.000 0.419 265 Y N 2.486 122.692 120.300 -0.158 0.000 2.097 265 Y HA -0.260 4.309 4.550 0.031 0.000 0.282 265 Y C 2.430 178.272 175.900 -0.096 0.000 1.152 265 Y CA 1.908 59.922 58.100 -0.143 0.000 1.136 265 Y CB -0.427 37.946 38.460 -0.145 0.000 0.975 265 Y HN 0.056 nan 8.280 nan 0.000 0.498 266 K N -0.294 119.972 120.400 -0.224 0.000 2.442 266 K HA -0.128 4.211 4.320 0.032 0.000 0.198 266 K C 1.903 178.342 176.600 -0.269 0.000 1.044 266 K CA 1.475 57.583 56.287 -0.298 0.000 0.948 266 K CB -0.320 32.117 32.500 -0.105 0.000 0.762 266 K HN 0.614 nan 8.250 nan 0.000 0.472 267 T N -2.846 111.580 114.554 -0.213 0.000 2.915 267 T HA -0.015 4.354 4.350 0.032 0.000 0.269 267 T C 1.692 176.285 174.700 -0.178 0.000 1.071 267 T CA 0.903 62.912 62.100 -0.152 0.000 1.132 267 T CB -0.263 68.545 68.868 -0.100 0.000 0.878 267 T HN 0.347 nan 8.240 nan 0.000 0.479 268 G N 1.158 109.799 108.800 -0.265 0.000 2.184 268 G HA2 -0.240 3.739 3.960 0.032 0.000 0.264 268 G HA3 -0.240 3.739 3.960 0.032 0.000 0.264 268 G C 0.605 175.426 174.900 -0.131 0.000 0.975 268 G CA 0.439 45.398 45.100 -0.236 0.000 0.642 268 G HN 0.587 nan 8.290 nan 0.000 0.536 269 L N -0.200 120.959 121.223 -0.107 0.000 2.640 269 L HA 0.427 4.786 4.340 0.032 0.000 0.230 269 L C 1.245 178.090 176.870 -0.041 0.000 1.123 269 L CA -0.546 54.256 54.840 -0.064 0.000 0.900 269 L CB 0.279 42.307 42.059 -0.051 0.000 1.146 269 L HN 0.274 nan 8.230 nan 0.000 0.484 270 L N 0.481 121.675 121.223 -0.049 0.000 2.534 270 L HA -0.019 4.340 4.340 0.032 0.000 0.271 270 L C 1.071 177.944 176.870 0.005 0.000 1.178 270 L CA 0.892 55.714 54.840 -0.030 0.000 0.907 270 L CB 0.815 42.825 42.059 -0.081 0.000 1.164 270 L HN 0.123 nan 8.230 nan 0.000 0.482 271 S N 2.084 117.807 115.700 0.038 0.000 2.554 271 S HA 0.543 5.032 4.470 0.032 0.000 0.227 271 S C 0.552 175.071 174.600 -0.135 0.000 1.050 271 S CA 0.122 58.340 58.200 0.029 0.000 0.927 271 S CB 0.585 63.876 63.200 0.151 0.000 0.859 271 S HN 0.857 nan 8.310 nan 0.000 0.494 272 G N 1.142 109.856 108.800 -0.143 0.000 2.746 272 G HA2 0.632 4.611 3.960 0.032 0.000 0.297 272 G HA3 0.632 4.611 3.960 0.032 0.000 0.297 272 G C -2.246 172.377 174.900 -0.462 0.000 1.426 272 G CA -0.555 44.300 45.100 -0.409 0.000 0.989 272 G HN 0.212 nan 8.290 nan 0.000 0.520 273 L N 1.013 122.014 121.223 -0.369 0.000 2.455 273 L HA 0.722 5.081 4.340 0.032 0.000 0.264 273 L C -1.666 175.112 176.870 -0.152 0.000 0.968 273 L CA -0.849 53.840 54.840 -0.251 0.000 0.827 273 L CB 2.417 44.400 42.059 -0.127 0.000 1.317 273 L HN 0.443 nan 8.230 nan 0.000 0.407 274 D N 5.768 126.112 120.400 -0.092 0.000 2.375 274 D HA 0.487 5.146 4.640 0.032 0.000 0.247 274 D C -0.635 175.654 176.300 -0.020 0.000 1.061 274 D CA -0.022 53.972 54.000 -0.010 0.000 0.834 274 D CB 2.558 43.388 40.800 0.051 0.000 1.247 274 D HN 0.280 nan 8.370 nan 0.000 0.489 275 I N 3.262 123.821 120.570 -0.019 0.000 2.405 275 I HA 0.283 4.472 4.170 0.032 0.000 0.280 275 I C -0.408 175.693 176.117 -0.026 0.000 1.027 275 I CA -0.418 60.865 61.300 -0.029 0.000 1.161 275 I CB 0.729 38.702 38.000 -0.045 0.000 1.300 275 I HN 0.165 nan 8.210 nan 0.000 0.463 276 M N 4.961 124.522 119.600 -0.064 0.000 2.602 276 M HA 0.445 4.944 4.480 0.032 0.000 0.312 276 M C 0.588 176.866 176.300 -0.038 0.000 1.181 276 M CA -0.387 54.851 55.300 -0.103 0.000 0.910 276 M CB 1.641 34.016 32.600 -0.374 0.000 1.723 276 M HN 0.373 nan 8.290 nan 0.000 0.459 277 E N -0.887 119.325 120.200 0.020 0.000 3.547 277 E HA -0.103 4.266 4.350 0.032 0.000 0.309 277 E C -0.870 175.776 176.600 0.076 0.000 0.855 277 E CA 0.233 56.678 56.400 0.075 0.000 1.122 277 E CB -2.006 27.756 29.700 0.104 0.000 1.569 277 E HN 0.537 nan 8.360 nan 0.000 0.429 278 V N 2.232 122.182 119.914 0.061 0.000 2.446 278 V HA 0.120 4.259 4.120 0.032 0.000 0.276 278 V C 0.740 176.867 176.094 0.056 0.000 1.030 278 V CA 0.075 62.411 62.300 0.061 0.000 1.033 278 V CB 0.869 32.721 31.823 0.049 0.000 0.993 278 V HN 0.147 nan 8.190 nan 0.000 0.477 279 N N 7.600 126.333 118.700 0.056 0.000 2.626 279 N HA 0.376 5.135 4.740 0.032 0.000 0.249 279 N C -2.051 173.483 175.510 0.039 0.000 1.021 279 N CA -2.065 51.011 53.050 0.044 0.000 0.886 279 N CB 2.417 40.929 38.487 0.042 0.000 1.149 279 N HN 0.176 nan 8.380 nan 0.000 0.517 280 P HA -0.008 nan 4.420 nan 0.000 0.218 280 P C 1.039 178.355 177.300 0.026 0.000 1.149 280 P CA 0.876 63.995 63.100 0.032 0.000 0.817 280 P CB 0.423 32.140 31.700 0.029 0.000 0.785 281 S N -0.533 115.180 115.700 0.022 0.000 2.440 281 S HA -0.062 4.427 4.470 0.032 0.000 0.238 281 S C 1.434 176.045 174.600 0.019 0.000 1.010 281 S CA 0.940 59.150 58.200 0.017 0.000 0.972 281 S CB -0.839 62.367 63.200 0.011 0.000 0.774 281 S HN 0.194 nan 8.310 nan 0.000 0.501 282 L N 0.963 122.201 121.223 0.025 0.000 2.628 282 L HA 0.267 4.626 4.340 0.032 0.000 0.229 282 L C 1.147 178.035 176.870 0.029 0.000 1.137 282 L CA -0.491 54.365 54.840 0.027 0.000 0.909 282 L CB -0.317 41.763 42.059 0.033 0.000 1.137 282 L HN 0.173 nan 8.230 nan 0.000 0.470 283 G N 0.102 108.919 108.800 0.028 0.000 2.415 283 G HA2 0.234 4.213 3.960 0.032 0.000 0.269 283 G HA3 0.234 4.213 3.960 0.032 0.000 0.269 283 G C 0.499 175.411 174.900 0.020 0.000 1.209 283 G CA -0.421 44.695 45.100 0.027 0.000 0.835 283 G HN 0.248 nan 8.290 nan 0.000 0.534 284 K N -0.066 120.345 120.400 0.017 0.000 2.487 284 K HA 0.141 4.480 4.320 0.032 0.000 0.192 284 K C 0.949 177.556 176.600 0.010 0.000 1.027 284 K CA 0.600 56.894 56.287 0.012 0.000 1.054 284 K CB 0.225 32.731 32.500 0.010 0.000 0.824 284 K HN 0.594 nan 8.250 nan 0.000 0.510 285 T N -3.692 110.869 114.554 0.012 0.000 2.843 285 T HA 0.287 4.656 4.350 0.032 0.000 0.302 285 T C -2.565 172.143 174.700 0.013 0.000 1.232 285 T CA -1.925 60.181 62.100 0.010 0.000 1.009 285 T CB 2.012 70.885 68.868 0.008 0.000 1.254 285 T HN -0.343 nan 8.240 nan 0.000 0.504 286 P HA 0.012 nan 4.420 nan 0.000 0.219 286 P C 1.363 178.673 177.300 0.017 0.000 1.150 286 P CA 0.487 63.596 63.100 0.014 0.000 0.814 286 P CB 0.194 31.901 31.700 0.012 0.000 0.787 287 E N 0.674 120.883 120.200 0.015 0.000 2.208 287 E HA -0.189 4.180 4.350 0.032 0.000 0.193 287 E C 1.639 178.252 176.600 0.022 0.000 0.988 287 E CA 1.039 57.449 56.400 0.016 0.000 0.828 287 E CB -0.138 29.567 29.700 0.010 0.000 0.763 287 E HN 0.316 nan 8.360 nan 0.000 0.478 288 E N -0.064 120.148 120.200 0.021 0.000 2.106 288 E HA -0.115 4.254 4.350 0.032 0.000 0.192 288 E C 2.197 178.820 176.600 0.039 0.000 0.984 288 E CA 1.082 57.498 56.400 0.027 0.000 0.806 288 E CB 0.223 29.936 29.700 0.022 0.000 0.750 288 E HN 0.119 nan 8.360 nan 0.000 0.458 289 V N 1.296 121.231 119.914 0.034 0.000 2.307 289 V HA -0.263 3.876 4.120 0.032 0.000 0.245 289 V C 2.773 178.893 176.094 0.043 0.000 1.045 289 V CA 2.233 64.555 62.300 0.038 0.000 1.024 289 V CB -1.039 30.802 31.823 0.030 0.000 0.651 289 V HN 0.489 nan 8.190 nan 0.000 0.449 290 T N -1.001 113.575 114.554 0.038 0.000 2.867 290 T HA -0.251 4.118 4.350 0.032 0.000 0.268 290 T C 1.958 176.693 174.700 0.058 0.000 1.057 290 T CA 1.542 63.667 62.100 0.041 0.000 1.136 290 T CB -0.379 68.508 68.868 0.032 0.000 0.874 290 T HN 0.428 nan 8.240 nan 0.000 0.466 291 R N 0.875 121.412 120.500 0.062 0.000 2.073 291 R HA -0.100 4.259 4.340 0.032 0.000 0.234 291 R C 2.399 178.776 176.300 0.128 0.000 1.134 291 R CA 1.933 58.087 56.100 0.090 0.000 0.952 291 R CB -0.850 29.496 30.300 0.076 0.000 0.850 291 R HN 0.448 nan 8.270 nan 0.000 0.433 292 T N 0.627 115.245 114.554 0.107 0.000 2.643 292 T HA -0.121 4.248 4.350 0.032 0.000 0.264 292 T C 1.895 176.650 174.700 0.091 0.000 1.045 292 T CA 1.657 63.825 62.100 0.112 0.000 1.155 292 T CB -0.295 68.626 68.868 0.088 0.000 0.863 292 T HN 0.047 nan 8.240 nan 0.000 0.420 293 V N 2.655 122.611 119.914 0.069 0.000 2.287 293 V HA -0.217 3.922 4.120 0.032 0.000 0.248 293 V C 2.471 178.597 176.094 0.053 0.000 1.053 293 V CA 1.685 64.014 62.300 0.050 0.000 1.027 293 V CB -0.723 31.124 31.823 0.040 0.000 0.646 293 V HN 0.436 nan 8.190 nan 0.000 0.447 294 N N -0.034 118.710 118.700 0.074 0.000 2.166 294 N HA -0.136 4.623 4.740 0.032 0.000 0.186 294 N C 1.924 177.502 175.510 0.114 0.000 1.019 294 N CA 1.918 55.020 53.050 0.086 0.000 0.856 294 N CB -0.606 37.939 38.487 0.096 0.000 0.993 294 N HN 0.471 nan 8.380 nan 0.000 0.426 295 T N 0.799 115.449 114.554 0.159 0.000 2.777 295 T HA -0.020 4.349 4.350 0.032 0.000 0.266 295 T C 1.939 176.613 174.700 -0.044 0.000 1.040 295 T CA 1.307 63.499 62.100 0.154 0.000 1.141 295 T CB -0.291 68.725 68.868 0.248 0.000 0.868 295 T HN 0.333 nan 8.240 nan 0.000 0.444 296 A N 0.857 123.664 122.820 -0.022 0.000 1.933 296 A HA -0.033 4.306 4.320 0.032 0.000 0.218 296 A C 2.559 180.078 177.584 -0.109 0.000 1.175 296 A CA 1.205 53.187 52.037 -0.092 0.000 0.628 296 A CB -0.964 18.015 19.000 -0.035 0.000 0.814 296 A HN 0.351 nan 8.150 nan 0.000 0.444 297 V N -0.136 119.749 119.914 -0.049 0.000 2.343 297 V HA -0.259 3.880 4.120 0.032 0.000 0.247 297 V C 3.067 179.118 176.094 -0.072 0.000 1.051 297 V CA 1.936 64.210 62.300 -0.042 0.000 1.036 297 V CB -1.210 30.609 31.823 -0.006 0.000 0.654 297 V HN 0.623 nan 8.190 nan 0.000 0.451 298 A N 0.094 122.868 122.820 -0.077 0.000 1.883 298 A HA -0.197 4.142 4.320 0.032 0.000 0.217 298 A C 2.114 179.571 177.584 -0.211 0.000 1.186 298 A CA 1.933 53.904 52.037 -0.110 0.000 0.624 298 A CB -0.578 18.367 19.000 -0.093 0.000 0.822 298 A HN 0.385 nan 8.150 nan 0.000 0.444 299 I N 0.347 120.730 120.570 -0.312 0.000 2.264 299 I HA -0.179 4.010 4.170 0.032 0.000 0.248 299 I C 2.517 178.422 176.117 -0.353 0.000 1.111 299 I CA 1.941 62.986 61.300 -0.424 0.000 1.382 299 I CB -1.702 35.879 38.000 -0.698 0.000 1.060 299 I HN 0.271 nan 8.210 nan 0.000 0.418 300 T N 1.047 115.450 114.554 -0.252 0.000 2.737 300 T HA -0.073 4.296 4.350 0.032 0.000 0.265 300 T C 2.118 176.793 174.700 -0.042 0.000 1.038 300 T CA 0.962 62.977 62.100 -0.142 0.000 1.144 300 T CB -0.276 68.570 68.868 -0.038 0.000 0.866 300 T HN 0.227 nan 8.240 nan 0.000 0.434 301 L N 0.899 122.101 121.223 -0.034 0.000 2.042 301 L HA -0.130 4.229 4.340 0.032 0.000 0.210 301 L C 3.082 179.891 176.870 -0.102 0.000 1.076 301 L CA 1.311 56.146 54.840 -0.008 0.000 0.749 301 L CB -0.797 41.239 42.059 -0.037 0.000 0.893 301 L HN 0.254 nan 8.230 nan 0.000 0.432 302 A N -0.645 122.073 122.820 -0.169 0.000 1.940 302 A HA -0.245 4.094 4.320 0.032 0.000 0.219 302 A C 2.384 179.805 177.584 -0.272 0.000 1.176 302 A CA 1.875 53.784 52.037 -0.214 0.000 0.631 302 A CB -1.205 17.677 19.000 -0.198 0.000 0.814 302 A HN 0.563 nan 8.150 nan 0.000 0.446 303 C N -2.032 117.064 119.300 -0.340 0.000 2.401 303 C HA -0.092 4.387 4.460 0.032 0.000 0.286 303 C C 1.364 176.015 174.990 -0.566 0.000 1.332 303 C CA 0.624 59.338 59.018 -0.506 0.000 1.795 303 C CB -1.625 25.632 27.740 -0.805 0.000 1.922 303 C HN 0.567 nan 8.230 nan 0.000 0.520 304 F N -0.256 119.579 119.950 -0.192 0.000 2.791 304 F HA 0.428 4.974 4.527 0.031 0.000 0.308 304 F C 1.509 176.917 175.800 -0.654 0.000 1.138 304 F CA 0.491 58.360 58.000 -0.218 0.000 1.294 304 F CB -0.221 38.710 39.000 -0.115 0.000 0.975 304 F HN 0.226 nan 8.300 nan 0.000 0.512 305 G N -0.126 107.953 108.800 -1.202 0.000 2.231 305 G HA2 -0.205 3.774 3.960 0.032 0.000 0.206 305 G HA3 -0.205 3.774 3.960 0.032 0.000 0.206 305 G C -0.008 174.534 174.900 -0.597 0.000 0.996 305 G CA -0.577 43.593 45.100 -1.550 0.000 0.645 305 G HN 0.153 nan 8.290 nan 0.000 0.498 306 L N 1.877 122.890 121.223 -0.349 0.000 2.562 306 L HA 0.545 4.903 4.340 0.032 0.000 0.271 306 L C 0.649 177.425 176.870 -0.157 0.000 1.167 306 L CA 1.124 55.852 54.840 -0.187 0.000 0.917 306 L CB 0.440 42.426 42.059 -0.122 0.000 1.187 306 L HN 0.596 nan 8.230 nan 0.000 0.482 307 A N 5.708 128.467 122.820 -0.101 0.000 2.330 307 A HA 0.484 4.823 4.320 0.032 0.000 0.327 307 A C 1.003 178.572 177.584 -0.026 0.000 1.155 307 A CA -0.674 51.328 52.037 -0.057 0.000 0.803 307 A CB 0.992 19.975 19.000 -0.029 0.000 1.208 307 A HN 0.875 nan 8.150 nan 0.000 0.477 308 R N 0.884 121.380 120.500 -0.008 0.000 2.120 308 R HA -0.174 4.185 4.340 0.032 0.000 0.234 308 R C 1.669 177.977 176.300 0.014 0.000 1.123 308 R CA 1.948 58.055 56.100 0.011 0.000 0.975 308 R CB -0.073 30.245 30.300 0.031 0.000 0.866 308 R HN 0.971 nan 8.270 nan 0.000 0.446 309 E N 0.092 120.302 120.200 0.018 0.000 2.333 309 E HA -0.009 4.360 4.350 0.032 0.000 0.198 309 E C 0.633 177.240 176.600 0.012 0.000 1.007 309 E CA 0.627 57.038 56.400 0.019 0.000 0.845 309 E CB 0.121 29.837 29.700 0.027 0.000 0.766 309 E HN 0.284 nan 8.360 nan 0.000 0.507 310 G N -0.090 108.713 108.800 0.005 0.000 2.440 310 G HA2 -0.008 3.971 3.960 0.032 0.000 0.684 310 G HA3 -0.008 3.971 3.960 0.032 0.000 0.684 310 G C -1.619 173.286 174.900 0.008 0.000 1.309 310 G CA -0.529 44.572 45.100 0.001 0.000 0.931 310 G HN 0.188 nan 8.290 nan 0.000 0.612 311 N N -0.389 118.315 118.700 0.007 0.000 2.264 311 N HA 0.762 5.521 4.740 0.032 0.000 0.288 311 N C -0.661 174.874 175.510 0.043 0.000 1.094 311 N CA -0.661 52.389 53.050 -0.000 0.000 0.817 311 N CB 1.911 40.382 38.487 -0.026 0.000 1.604 311 N HN 1.063 nan 8.380 nan 0.000 0.473 312 H N -1.771 117.278 119.070 -0.035 0.000 3.016 312 H HA 0.582 5.157 4.556 0.032 0.000 0.362 312 H C -1.211 174.201 175.328 0.139 0.000 1.233 312 H CA -1.103 54.935 56.048 -0.016 0.000 1.124 312 H CB 1.155 30.786 29.762 -0.219 0.000 1.850 312 H HN 0.102 nan 8.280 nan 0.000 0.549 313 K N 1.428 122.053 120.400 0.376 0.000 2.126 313 K HA 0.210 4.549 4.320 0.032 0.000 0.257 313 K C -2.338 174.431 176.600 0.281 0.000 1.007 313 K CA -2.156 54.264 56.287 0.221 0.000 0.928 313 K CB 0.601 33.205 32.500 0.174 0.000 1.013 313 K HN 0.576 nan 8.250 nan 0.000 0.473 314 P HA 0.096 nan 4.420 nan 0.000 0.232 314 P C -0.425 176.935 177.300 0.099 0.000 1.738 314 P CA 0.081 63.257 63.100 0.127 0.000 0.948 314 P CB -0.631 31.103 31.700 0.056 0.000 1.943 315 I N -2.911 117.724 120.570 0.108 0.000 3.002 315 I HA 0.606 4.795 4.170 0.032 0.000 0.310 315 I C -0.511 175.591 176.117 -0.025 0.000 1.087 315 I CA -1.542 59.730 61.300 -0.047 0.000 1.017 315 I CB 1.991 39.839 38.000 -0.253 0.000 1.226 315 I HN -0.293 nan 8.210 nan 0.000 0.443 316 D N 1.916 122.278 120.400 -0.063 0.000 2.339 316 D HA 0.200 4.859 4.640 0.032 0.000 0.241 316 D C -0.066 176.201 176.300 -0.054 0.000 1.183 316 D CA 0.085 54.084 54.000 -0.002 0.000 0.859 316 D CB 0.488 41.289 40.800 0.001 0.000 1.067 316 D HN 0.552 nan 8.370 nan 0.000 0.484 317 Y N 2.491 122.776 120.300 -0.026 0.000 2.546 317 Y HA 0.117 4.686 4.550 0.032 0.000 0.287 317 Y C 1.824 177.708 175.900 -0.027 0.000 1.158 317 Y CA 0.128 58.212 58.100 -0.027 0.000 1.307 317 Y CB 0.296 38.725 38.460 -0.051 0.000 1.036 317 Y HN 0.405 nan 8.280 nan 0.000 0.532 318 L N -0.266 121.012 121.223 0.092 0.000 2.591 318 L HA 0.053 4.412 4.340 0.032 0.000 0.228 318 L C 0.196 177.080 176.870 0.024 0.000 1.133 318 L CA 0.358 55.227 54.840 0.049 0.000 0.880 318 L CB -0.511 41.567 42.059 0.032 0.000 1.033 318 L HN 0.384 nan 8.230 nan 0.000 0.450 319 N N 0.000 118.707 118.700 0.011 0.000 1.763 319 N HA 0.000 4.759 4.740 0.032 0.000 0.220 319 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 319 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667