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 2o56_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMKITSVDII DVANDFXXXX XKWRPVVVKI NTDEGISGFG EVGLAYGVGA DATA SEQUENCE SAGIGMAKDL SAIIIGMDPM NNEAIWEKML KKTFWGQGGG GIFSAAMSGI DATA SEQUENCE DIALWDIKGK AWGVPLYKML GGKSREKIRT YASQLQFGWG DGSDKDMLTE DATA SEQUENCE PEQYAQAALT AVSEGYDAIK VDTVAMDRHG NWNQQNLNGP LTDKILRLGY DATA SEQUENCE DRMAAIRDAV GPDVDIIAEM HAFTDTTSAI QFGRMIEELG IFYYEEPVMP DATA SEQUENCE LNPAQMKQVA DKVNIPLAAG ERIYWRWGYR PFLENGSLSV IQPDICTCGG DATA SEQUENCE ITEVKKICDM AHVYDKTVQI HVCGGPISTA VALHMETAIP NFVIHELHRY DATA SEQUENCE ALLEPNTQTC KYNYLPKNGM YEVPELPGIG QELTEETMKK SPTITVK 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.004 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 M N -0.115 119.485 119.600 0.000 0.000 2.227 2 M HA 0.673 5.153 4.480 0.000 0.000 0.316 2 M C -0.488 175.802 176.300 -0.016 0.000 1.144 2 M CA -0.047 55.247 55.300 -0.010 0.000 1.121 2 M CB 0.829 33.419 32.600 -0.017 0.000 1.440 2 M HN 0.612 nan 8.290 nan 0.000 0.473 3 K N 1.425 121.814 120.400 -0.019 0.000 2.422 3 K HA 0.589 4.909 4.320 0.000 0.000 0.251 3 K C -1.336 175.248 176.600 -0.027 0.000 0.933 3 K CA -0.656 55.619 56.287 -0.021 0.000 0.798 3 K CB 2.537 35.027 32.500 -0.015 0.000 1.238 3 K HN 0.668 nan 8.250 nan 0.000 0.428 4 I N 2.754 123.305 120.570 -0.031 0.000 2.517 4 I HA -0.060 4.110 4.170 0.000 0.000 0.285 4 I C 1.497 177.596 176.117 -0.031 0.000 1.106 4 I CA 0.370 61.648 61.300 -0.036 0.000 1.402 4 I CB 0.889 38.866 38.000 -0.039 0.000 1.399 4 I HN 0.832 nan 8.210 nan 0.000 0.535 5 T N 0.352 114.886 114.554 -0.032 0.000 3.034 5 T HA 0.154 4.504 4.350 0.000 0.000 0.248 5 T C 0.559 175.241 174.700 -0.030 0.000 1.040 5 T CA 0.292 62.375 62.100 -0.027 0.000 1.107 5 T CB 0.244 69.099 68.868 -0.023 0.000 0.932 5 T HN 0.648 nan 8.240 nan 0.000 0.474 6 S N -0.351 115.326 115.700 -0.039 0.000 2.587 6 S HA 0.667 5.137 4.470 0.000 0.000 0.269 6 S C -1.800 172.766 174.600 -0.057 0.000 1.154 6 S CA -0.848 57.327 58.200 -0.043 0.000 0.824 6 S CB 1.949 65.125 63.200 -0.039 0.000 1.118 6 S HN 0.239 nan 8.310 nan 0.000 0.462 7 V N 1.819 121.698 119.914 -0.058 0.000 2.577 7 V HA 0.515 4.635 4.120 0.000 0.000 0.303 7 V C -1.330 174.722 176.094 -0.069 0.000 1.042 7 V CA -0.673 61.584 62.300 -0.072 0.000 0.872 7 V CB 1.851 33.635 31.823 -0.064 0.000 0.998 7 V HN 0.965 nan 8.190 nan 0.000 0.423 8 D N 4.542 124.890 120.400 -0.086 0.000 2.193 8 D HA 0.537 5.177 4.640 0.000 0.000 0.244 8 D C -0.685 175.576 176.300 -0.066 0.000 1.064 8 D CA -0.165 53.793 54.000 -0.070 0.000 0.845 8 D CB 2.776 43.531 40.800 -0.075 0.000 1.148 8 D HN 0.276 nan 8.370 nan 0.000 0.464 9 I N 2.847 123.389 120.570 -0.047 0.000 2.328 9 I HA 0.263 4.433 4.170 0.000 0.000 0.287 9 I C 0.062 176.163 176.117 -0.027 0.000 1.012 9 I CA -0.322 60.953 61.300 -0.040 0.000 1.195 9 I CB 1.036 39.009 38.000 -0.044 0.000 1.350 9 I HN 0.143 nan 8.210 nan 0.000 0.464 10 I N 5.086 125.648 120.570 -0.014 0.000 2.339 10 I HA 0.236 4.406 4.170 0.000 0.000 0.290 10 I C -0.238 175.880 176.117 0.001 0.000 0.994 10 I CA -0.489 60.813 61.300 0.003 0.000 1.191 10 I CB 1.275 39.294 38.000 0.031 0.000 1.343 10 I HN 0.428 nan 8.210 nan 0.000 0.458 11 D N 6.903 127.300 120.400 -0.005 0.000 2.468 11 D HA 0.147 4.787 4.640 0.000 0.000 0.218 11 D C -0.335 175.968 176.300 0.005 0.000 1.155 11 D CA -0.232 53.760 54.000 -0.013 0.000 0.924 11 D CB 0.788 41.578 40.800 -0.017 0.000 1.029 11 D HN 0.089 nan 8.370 nan 0.000 0.515 12 V N 3.508 123.429 119.914 0.011 0.000 2.450 12 V HA 0.227 4.347 4.120 0.000 0.000 0.281 12 V C 1.013 177.139 176.094 0.052 0.000 1.019 12 V CA -0.541 61.784 62.300 0.042 0.000 1.062 12 V CB 0.166 32.027 31.823 0.063 0.000 0.979 12 V HN 0.654 nan 8.190 nan 0.000 0.477 13 A N 6.925 129.775 122.820 0.049 0.000 2.440 13 A HA 0.557 4.877 4.320 0.000 0.000 0.251 13 A C 0.395 178.017 177.584 0.063 0.000 1.089 13 A CA -0.329 51.738 52.037 0.050 0.000 0.779 13 A CB 0.020 19.039 19.000 0.031 0.000 1.022 13 A HN 1.020 nan 8.150 nan 0.000 0.492 14 N N 1.004 119.749 118.700 0.075 0.000 2.710 14 N HA 0.179 4.919 4.740 0.000 0.000 0.257 14 N C -1.280 174.238 175.510 0.013 0.000 1.327 14 N CA -0.599 52.492 53.050 0.068 0.000 0.861 14 N CB 1.204 39.823 38.487 0.220 0.000 1.532 14 N HN 0.296 nan 8.380 nan 0.000 0.499 15 D N -0.356 119.963 120.400 -0.134 0.000 2.340 15 D HA 0.238 4.878 4.640 0.000 0.000 0.220 15 D C -0.147 176.043 176.300 -0.183 0.000 1.039 15 D CA 0.225 54.124 54.000 -0.168 0.000 0.866 15 D CB 0.015 40.693 40.800 -0.202 0.000 0.913 15 D HN 0.264 nan 8.370 nan 0.000 0.523 23 W N 2.882 124.170 121.300 -0.021 0.000 2.647 23 W HA 0.516 5.176 4.660 0.000 0.000 0.328 23 W C -1.098 175.434 176.519 0.022 0.000 1.018 23 W CA -0.484 56.846 57.345 -0.023 0.000 1.245 23 W CB 1.376 30.811 29.460 -0.042 0.000 1.356 23 W HN 0.446 nan 8.180 nan 0.000 0.443 24 R N 6.159 126.380 120.500 -0.466 0.000 2.644 24 R HA 0.208 4.548 4.340 0.000 0.000 0.271 24 R C -2.428 173.585 176.300 -0.478 0.000 1.687 24 R CA -1.490 54.400 56.100 -0.351 0.000 1.655 24 R CB 1.464 31.656 30.300 -0.181 0.000 1.285 24 R HN 0.135 nan 8.270 nan 0.000 0.643 25 P HA 0.041 nan 4.420 nan 0.000 0.268 25 P C -0.419 176.791 177.300 -0.150 0.000 1.205 25 P CA 0.013 62.908 63.100 -0.342 0.000 0.771 25 P CB 1.435 33.032 31.700 -0.172 0.000 0.858 26 V N 3.896 123.751 119.914 -0.099 0.000 2.638 26 V HA 0.294 4.414 4.120 0.000 0.000 0.306 26 V C 0.041 176.135 176.094 -0.000 0.000 1.052 26 V CA -0.697 61.574 62.300 -0.050 0.000 0.885 26 V CB 2.515 34.294 31.823 -0.073 0.000 0.999 26 V HN 0.265 nan 8.190 nan 0.000 0.424 27 V N 5.192 125.122 119.914 0.027 0.000 2.555 27 V HA 0.557 4.677 4.120 0.000 0.000 0.302 27 V C -0.418 175.691 176.094 0.025 0.000 1.038 27 V CA -0.637 61.703 62.300 0.067 0.000 0.887 27 V CB 2.342 34.251 31.823 0.143 0.000 0.991 27 V HN 0.598 nan 8.190 nan 0.000 0.434 28 V N 4.654 124.578 119.914 0.017 0.000 2.398 28 V HA 0.484 4.604 4.120 0.000 0.000 0.286 28 V C -0.085 175.943 176.094 -0.109 0.000 1.026 28 V CA -0.722 61.555 62.300 -0.038 0.000 0.868 28 V CB 1.568 33.377 31.823 -0.023 0.000 0.982 28 V HN 0.829 nan 8.190 nan 0.000 0.443 29 K N 5.674 125.953 120.400 -0.203 0.000 2.450 29 K HA 0.615 4.935 4.320 0.000 0.000 0.257 29 K C -1.263 175.173 176.600 -0.275 0.000 0.953 29 K CA -0.520 55.514 56.287 -0.422 0.000 0.844 29 K CB 1.173 33.341 32.500 -0.553 0.000 1.103 29 K HN 0.630 nan 8.250 nan 0.000 0.429 30 I N 4.009 124.434 120.570 -0.242 0.000 2.377 30 I HA 0.263 4.433 4.170 0.000 0.000 0.293 30 I C -0.427 175.608 176.117 -0.137 0.000 0.987 30 I CA -0.985 60.229 61.300 -0.144 0.000 1.185 30 I CB 1.550 39.493 38.000 -0.096 0.000 1.341 30 I HN 0.561 nan 8.210 nan 0.000 0.455 31 N N 4.259 122.898 118.700 -0.101 0.000 2.321 31 N HA 0.481 5.221 4.740 0.000 0.000 0.299 31 N C -0.521 174.956 175.510 -0.054 0.000 1.048 31 N CA -0.411 52.592 53.050 -0.079 0.000 0.836 31 N CB 2.447 40.891 38.487 -0.071 0.000 1.269 31 N HN 0.597 nan 8.380 nan 0.000 0.486 32 T N -2.947 111.583 114.554 -0.041 0.000 2.942 32 T HA 0.243 4.593 4.350 0.000 0.000 0.289 32 T C 0.727 175.415 174.700 -0.021 0.000 1.044 32 T CA -0.744 61.337 62.100 -0.032 0.000 1.023 32 T CB 1.370 70.218 68.868 -0.033 0.000 1.123 32 T HN 0.412 nan 8.240 nan 0.000 0.512 33 D N -0.140 120.250 120.400 -0.017 0.000 2.351 33 D HA -0.119 4.521 4.640 0.000 0.000 0.216 33 D C 1.016 177.313 176.300 -0.004 0.000 0.968 33 D CA 0.882 54.876 54.000 -0.010 0.000 0.899 33 D CB -0.206 40.589 40.800 -0.008 0.000 0.907 33 D HN 0.822 nan 8.370 nan 0.000 0.514 34 E N -0.768 119.430 120.200 -0.004 0.000 2.481 34 E HA 0.282 4.632 4.350 0.000 0.000 0.198 34 E C 1.022 177.626 176.600 0.007 0.000 1.027 34 E CA 0.211 56.613 56.400 0.003 0.000 0.900 34 E CB 0.395 30.098 29.700 0.005 0.000 0.993 34 E HN 0.415 nan 8.360 nan 0.000 0.482 35 G N 1.843 110.645 108.800 0.004 0.000 2.159 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 35 G C 0.238 175.149 174.900 0.018 0.000 0.977 35 G CA -0.092 45.014 45.100 0.011 0.000 0.652 35 G HN 0.237 nan 8.290 nan 0.000 0.531 36 I N 2.128 122.704 120.570 0.009 0.000 2.352 36 I HA 0.384 4.554 4.170 0.000 0.000 0.290 36 I C 0.340 176.457 176.117 0.001 0.000 1.036 36 I CA -0.072 61.236 61.300 0.014 0.000 1.336 36 I CB 1.446 39.444 38.000 -0.003 0.000 1.407 36 I HN 0.051 nan 8.210 nan 0.000 0.497 37 S N 4.244 119.961 115.700 0.028 0.000 2.451 37 S HA 0.614 5.084 4.470 0.000 0.000 0.301 37 S C 0.218 174.831 174.600 0.021 0.000 1.116 37 S CA -0.692 57.493 58.200 -0.025 0.000 1.093 37 S CB 1.705 64.869 63.200 -0.060 0.000 1.017 37 S HN 0.778 nan 8.310 nan 0.000 0.482 38 G N 1.594 110.354 108.800 -0.067 0.000 2.371 38 G HA2 0.674 4.634 3.960 0.000 0.000 0.326 38 G HA3 0.674 4.634 3.960 0.000 0.000 0.326 38 G C -1.191 173.664 174.900 -0.076 0.000 1.127 38 G CA -0.501 44.614 45.100 0.026 0.000 0.885 38 G HN 0.542 nan 8.290 nan 0.000 0.477 39 F N 0.621 120.604 119.950 0.055 0.000 2.482 39 F HA 0.663 5.190 4.527 0.000 0.000 0.331 39 F C 0.786 176.631 175.800 0.076 0.000 1.115 39 F CA -0.346 57.693 58.000 0.065 0.000 0.955 39 F CB 2.790 41.838 39.000 0.080 0.000 1.136 39 F HN 0.693 nan 8.300 nan 0.000 0.452 40 G N 1.710 110.634 108.800 0.207 0.000 2.680 40 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 40 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 40 G C -2.124 172.864 174.900 0.147 0.000 1.355 40 G CA -0.633 44.566 45.100 0.165 0.000 0.903 40 G HN 0.547 nan 8.290 nan 0.000 0.474 41 E N -0.406 119.872 120.200 0.130 0.000 2.248 41 E HA 0.529 4.880 4.350 0.000 0.000 0.267 41 E C -1.204 175.441 176.600 0.075 0.000 0.877 41 E CA -0.674 55.788 56.400 0.104 0.000 0.759 41 E CB 2.465 32.241 29.700 0.126 0.000 1.182 41 E HN 0.218 nan 8.360 nan 0.000 0.418 42 V N 3.710 123.642 119.914 0.031 0.000 2.348 42 V HA 0.359 4.479 4.120 0.000 0.000 0.270 42 V C 0.752 176.834 176.094 -0.020 0.000 1.037 42 V CA -0.201 62.100 62.300 0.002 0.000 0.872 42 V CB 1.194 32.995 31.823 -0.037 0.000 1.002 42 V HN 0.821 nan 8.190 nan 0.000 0.464 43 G N 5.373 114.181 108.800 0.013 0.000 3.213 43 G HA2 0.415 4.375 3.960 0.000 0.000 0.263 43 G HA3 0.415 4.375 3.960 0.000 0.000 0.263 43 G C 0.147 174.990 174.900 -0.095 0.000 0.829 43 G CA -0.105 45.008 45.100 0.021 0.000 1.983 43 G HN 0.698 nan 8.290 nan 0.000 0.616 44 L N 0.920 122.022 121.223 -0.203 0.000 3.347 44 L HA 0.232 4.572 4.340 0.000 0.000 0.306 44 L C 1.937 178.553 176.870 -0.422 0.000 1.301 44 L CA -0.358 54.285 54.840 -0.328 0.000 0.985 44 L CB 0.869 42.798 42.059 -0.216 0.000 1.400 44 L HN 0.394 nan 8.230 nan 0.000 0.601 45 A N -0.014 122.518 122.820 -0.480 0.000 2.067 45 A HA -0.029 4.291 4.320 0.000 0.000 0.219 45 A C 0.720 178.069 177.584 -0.393 0.000 1.158 45 A CA 1.150 52.819 52.037 -0.612 0.000 0.661 45 A CB -0.331 17.991 19.000 -1.131 0.000 0.801 45 A HN 0.513 nan 8.150 nan 0.000 0.452 46 Y N -4.296 115.926 120.300 -0.131 0.000 2.693 46 Y HA 0.649 5.199 4.550 0.000 0.000 0.331 46 Y C 0.877 176.806 175.900 0.048 0.000 1.092 46 Y CA -1.463 56.660 58.100 0.039 0.000 1.131 46 Y CB 0.051 38.611 38.460 0.166 0.000 1.318 46 Y HN 0.718 nan 8.280 nan 0.000 0.510 47 G N -0.162 108.775 108.800 0.228 0.000 2.641 47 G HA2 -0.148 3.812 3.960 0.000 0.000 0.254 47 G HA3 -0.148 3.812 3.960 0.000 0.000 0.254 47 G C -1.434 173.483 174.900 0.029 0.000 1.315 47 G CA -0.331 44.848 45.100 0.131 0.000 0.907 47 G HN 1.046 nan 8.290 nan 0.000 0.572 48 V N 0.990 120.914 119.914 0.017 0.000 2.347 48 V HA 0.689 4.809 4.120 0.000 0.000 0.280 48 V C 1.204 177.276 176.094 -0.038 0.000 1.021 48 V CA 1.255 63.552 62.300 -0.005 0.000 0.847 48 V CB 0.477 32.308 31.823 0.014 0.000 0.990 48 V HN 2.508 nan 8.190 nan 0.000 0.444 49 G N 3.583 112.349 108.800 -0.058 0.000 3.254 49 G HA2 -0.035 3.925 3.960 0.000 0.000 0.219 49 G HA3 -0.035 3.925 3.960 0.000 0.000 0.219 49 G C 0.983 175.828 174.900 -0.092 0.000 0.964 49 G CA 0.470 45.526 45.100 -0.073 0.000 0.823 49 G HN 0.950 nan 8.290 nan 0.000 0.579 50 A N 1.363 124.119 122.820 -0.107 0.000 1.927 50 A HA 0.018 4.338 4.320 0.000 0.000 0.220 50 A C 2.565 180.096 177.584 -0.088 0.000 1.185 50 A CA 2.928 54.896 52.037 -0.115 0.000 0.639 50 A CB -0.736 18.184 19.000 -0.135 0.000 0.820 50 A HN 0.936 nan 8.150 nan 0.000 0.451 51 S N -0.098 115.560 115.700 -0.069 0.000 2.382 51 S HA -0.048 4.422 4.470 0.000 0.000 0.228 51 S C 2.239 176.803 174.600 -0.061 0.000 1.027 51 S CA 1.188 59.353 58.200 -0.058 0.000 0.991 51 S CB -0.483 62.690 63.200 -0.045 0.000 0.823 51 S HN 0.846 nan 8.310 nan 0.000 0.469 52 A N 1.681 124.461 122.820 -0.066 0.000 1.898 52 A HA 0.114 4.434 4.320 0.000 0.000 0.216 52 A C 2.364 179.900 177.584 -0.081 0.000 1.181 52 A CA 1.609 53.605 52.037 -0.070 0.000 0.620 52 A CB -1.442 17.517 19.000 -0.070 0.000 0.819 52 A HN 0.513 nan 8.150 nan 0.000 0.442 53 G N 0.101 108.848 108.800 -0.089 0.000 2.440 53 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 53 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 53 G C 1.518 176.364 174.900 -0.090 0.000 1.154 53 G CA 1.181 46.223 45.100 -0.097 0.000 0.767 53 G HN 0.476 nan 8.290 nan 0.000 0.552 54 I N 1.169 121.693 120.570 -0.077 0.000 2.142 54 I HA -0.093 4.077 4.170 0.000 0.000 0.240 54 I C 3.084 179.161 176.117 -0.065 0.000 1.078 54 I CA 1.230 62.491 61.300 -0.066 0.000 1.343 54 I CB -0.431 37.535 38.000 -0.056 0.000 1.046 54 I HN 0.238 nan 8.210 nan 0.000 0.405 55 G N 0.018 108.780 108.800 -0.064 0.000 2.432 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 55 G C 1.606 176.462 174.900 -0.072 0.000 1.135 55 G CA 0.634 45.698 45.100 -0.059 0.000 0.767 55 G HN 0.176 nan 8.290 nan 0.000 0.550 56 M N 1.404 120.946 119.600 -0.097 0.000 2.098 56 M HA 0.274 4.754 4.480 0.000 0.000 0.262 56 M C 2.755 178.957 176.300 -0.163 0.000 1.072 56 M CA 1.526 56.738 55.300 -0.148 0.000 1.133 56 M CB -0.536 31.950 32.600 -0.190 0.000 1.344 56 M HN 0.205 nan 8.290 nan 0.000 0.414 57 A N -0.083 122.657 122.820 -0.133 0.000 1.917 57 A HA -0.266 4.054 4.320 0.000 0.000 0.219 57 A C 2.274 179.805 177.584 -0.089 0.000 1.182 57 A CA 2.272 54.243 52.037 -0.110 0.000 0.633 57 A CB -0.925 18.026 19.000 -0.081 0.000 0.819 57 A HN 0.592 nan 8.150 nan 0.000 0.448 58 K N -0.709 119.647 120.400 -0.074 0.000 2.009 58 K HA -0.226 4.094 4.320 0.000 0.000 0.210 58 K C 1.494 178.062 176.600 -0.054 0.000 1.049 58 K CA 1.877 58.130 56.287 -0.057 0.000 0.929 58 K CB -0.276 32.196 32.500 -0.047 0.000 0.714 58 K HN 0.398 nan 8.250 nan 0.000 0.440 59 D N 0.799 121.165 120.400 -0.057 0.000 2.117 59 D HA -0.140 4.500 4.640 0.000 0.000 0.197 59 D C 2.024 178.295 176.300 -0.048 0.000 0.987 59 D CA 0.933 54.910 54.000 -0.039 0.000 0.829 59 D CB -0.162 40.626 40.800 -0.020 0.000 0.961 59 D HN 0.221 nan 8.370 nan 0.000 0.460 60 L N 0.592 121.758 121.223 -0.095 0.000 2.046 60 L HA -0.153 4.187 4.340 0.000 0.000 0.208 60 L C 2.474 179.302 176.870 -0.070 0.000 1.077 60 L CA 0.842 55.619 54.840 -0.105 0.000 0.747 60 L CB -0.340 41.608 42.059 -0.185 0.000 0.896 60 L HN -0.059 nan 8.230 nan 0.000 0.432 61 S N 0.075 115.735 115.700 -0.066 0.000 2.383 61 S HA -0.229 4.241 4.470 0.000 0.000 0.229 61 S C 2.223 176.800 174.600 -0.039 0.000 1.030 61 S CA 1.222 59.391 58.200 -0.052 0.000 1.002 61 S CB -0.386 62.783 63.200 -0.053 0.000 0.829 61 S HN 0.519 nan 8.310 nan 0.000 0.467 62 A N 1.756 124.556 122.820 -0.033 0.000 1.986 62 A HA -0.136 4.184 4.320 0.000 0.000 0.220 62 A C 2.093 179.666 177.584 -0.018 0.000 1.171 62 A CA 1.701 53.725 52.037 -0.022 0.000 0.640 62 A CB -0.847 18.143 19.000 -0.015 0.000 0.811 62 A HN 0.737 nan 8.150 nan 0.000 0.451 63 I N -2.530 118.029 120.570 -0.019 0.000 3.419 63 I HA 0.174 4.344 4.170 0.000 0.000 0.286 63 I C 1.698 177.805 176.117 -0.017 0.000 1.268 63 I CA 0.744 62.036 61.300 -0.013 0.000 1.414 63 I CB 0.029 38.026 38.000 -0.006 0.000 1.074 63 I HN 0.385 nan 8.210 nan 0.000 0.457 64 I N -0.888 119.668 120.570 -0.024 0.000 4.057 64 I HA 0.293 4.463 4.170 0.000 0.000 0.334 64 I C 0.511 176.613 176.117 -0.025 0.000 1.308 64 I CA -0.317 60.968 61.300 -0.024 0.000 1.125 64 I CB 0.118 38.101 38.000 -0.029 0.000 1.034 64 I HN -0.137 nan 8.210 nan 0.000 0.401 65 I N 3.832 124.387 120.570 -0.025 0.000 2.752 65 I HA 0.096 4.266 4.170 0.000 0.000 0.289 65 I C 1.576 177.681 176.117 -0.019 0.000 1.197 65 I CA 1.580 62.866 61.300 -0.024 0.000 1.432 65 I CB -0.400 37.587 38.000 -0.022 0.000 1.359 65 I HN 0.628 nan 8.210 nan 0.000 0.571 66 G N 5.546 114.334 108.800 -0.020 0.000 2.217 66 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 66 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 66 G C 0.369 175.260 174.900 -0.015 0.000 0.990 66 G CA -0.177 44.914 45.100 -0.016 0.000 0.627 66 G HN 0.488 nan 8.290 nan 0.000 0.522 67 M N 0.954 120.543 119.600 -0.018 0.000 2.247 67 M HA 0.349 4.829 4.480 0.000 0.000 0.326 67 M C 0.003 176.289 176.300 -0.023 0.000 1.134 67 M CA -0.545 54.745 55.300 -0.017 0.000 1.136 67 M CB 0.615 33.205 32.600 -0.017 0.000 1.454 67 M HN 0.100 nan 8.290 nan 0.000 0.467 68 D N 3.574 123.961 120.400 -0.021 0.000 2.346 68 D HA 0.108 4.748 4.640 0.000 0.000 0.260 68 D C -1.599 174.673 176.300 -0.045 0.000 1.252 68 D CA -1.742 52.241 54.000 -0.028 0.000 0.895 68 D CB 0.958 41.746 40.800 -0.019 0.000 1.097 68 D HN 0.264 nan 8.370 nan 0.000 0.489 69 P HA -0.103 nan 4.420 nan 0.000 0.230 69 P C 1.391 178.607 177.300 -0.140 0.000 1.158 69 P CA 0.401 63.447 63.100 -0.089 0.000 0.769 69 P CB 0.211 31.857 31.700 -0.091 0.000 0.807 70 M N -0.512 119.013 119.600 -0.126 0.000 2.374 70 M HA -0.021 4.459 4.480 0.000 0.000 0.264 70 M C 0.433 176.641 176.300 -0.152 0.000 1.067 70 M CA 0.990 56.193 55.300 -0.161 0.000 1.103 70 M CB -1.437 31.124 32.600 -0.065 0.000 1.402 70 M HN -0.053 nan 8.290 nan 0.000 0.444 71 N N 2.383 121.026 118.700 -0.095 0.000 3.303 71 N HA 0.031 4.771 4.740 0.000 0.000 0.304 71 N C 0.857 176.334 175.510 -0.056 0.000 1.302 71 N CA -0.039 52.975 53.050 -0.060 0.000 1.213 71 N CB -0.551 37.923 38.487 -0.020 0.000 1.481 71 N HN 0.416 nan 8.380 nan 0.000 0.546 72 N N 0.541 119.165 118.700 -0.126 0.000 2.166 72 N HA -0.184 4.556 4.740 0.000 0.000 0.186 72 N C 0.823 176.384 175.510 0.085 0.000 1.019 72 N CA 1.008 54.021 53.050 -0.062 0.000 0.856 72 N CB 0.144 38.490 38.487 -0.235 0.000 0.993 72 N HN 0.238 nan 8.380 nan 0.000 0.426 73 E N 1.316 121.551 120.200 0.057 0.000 2.051 73 E HA -0.049 4.301 4.350 0.000 0.000 0.192 73 E C 2.107 178.795 176.600 0.147 0.000 0.991 73 E CA 1.258 57.725 56.400 0.112 0.000 0.799 73 E CB -0.379 29.361 29.700 0.067 0.000 0.748 73 E HN 0.552 nan 8.360 nan 0.000 0.449 74 A N 0.930 123.804 122.820 0.090 0.000 1.930 74 A HA -0.122 4.198 4.320 0.000 0.000 0.217 74 A C 2.290 179.927 177.584 0.088 0.000 1.175 74 A CA 0.980 53.066 52.037 0.080 0.000 0.627 74 A CB -0.537 18.489 19.000 0.043 0.000 0.815 74 A HN 0.150 nan 8.150 nan 0.000 0.443 75 I N -2.914 117.708 120.570 0.086 0.000 2.286 75 I HA -0.220 3.950 4.170 0.000 0.000 0.245 75 I C 2.323 178.496 176.117 0.093 0.000 1.104 75 I CA 1.102 62.440 61.300 0.065 0.000 1.397 75 I CB -0.245 37.780 38.000 0.041 0.000 1.072 75 I HN 0.640 nan 8.210 nan 0.000 0.417 76 W N 1.877 123.182 121.300 0.007 0.000 2.335 76 W HA -0.295 4.365 4.660 -0.000 0.000 0.311 76 W C 2.597 179.099 176.519 -0.028 0.000 1.213 76 W CA 2.122 59.466 57.345 -0.000 0.000 1.274 76 W CB 0.015 29.488 29.460 0.022 0.000 1.148 76 W HN 0.071 nan 8.180 nan 0.000 0.498 77 E N 0.345 120.732 120.200 0.311 0.000 2.208 77 E HA -0.199 4.151 4.350 0.000 0.000 0.193 77 E C 2.064 178.678 176.600 0.023 0.000 0.988 77 E CA 1.420 57.938 56.400 0.197 0.000 0.828 77 E CB -0.280 29.545 29.700 0.208 0.000 0.763 77 E HN 0.173 nan 8.360 nan 0.000 0.478 78 K N -0.222 120.185 120.400 0.013 0.000 2.057 78 K HA -0.120 4.200 4.320 0.000 0.000 0.206 78 K C 2.005 178.569 176.600 -0.059 0.000 1.050 78 K CA 1.537 57.813 56.287 -0.018 0.000 0.935 78 K CB -0.066 32.432 32.500 -0.003 0.000 0.715 78 K HN 0.222 nan 8.250 nan 0.000 0.439 79 M N 0.521 120.048 119.600 -0.123 0.000 2.159 79 M HA -0.168 4.312 4.480 0.000 0.000 0.263 79 M C 2.187 178.405 176.300 -0.137 0.000 1.063 79 M CA 0.965 56.185 55.300 -0.133 0.000 1.110 79 M CB -0.247 32.201 32.600 -0.254 0.000 1.374 79 M HN 0.189 nan 8.290 nan 0.000 0.411 80 L N 0.519 121.519 121.223 -0.373 0.000 2.027 80 L HA -0.134 4.206 4.340 0.000 0.000 0.206 80 L C 2.149 178.878 176.870 -0.235 0.000 1.074 80 L CA 1.958 56.544 54.840 -0.424 0.000 0.745 80 L CB -0.332 41.427 42.059 -0.501 0.000 0.898 80 L HN 0.045 nan 8.230 nan 0.000 0.433 81 K N -0.863 119.450 120.400 -0.145 0.000 2.348 81 K HA 0.171 4.491 4.320 0.000 0.000 0.194 81 K C 1.245 177.795 176.600 -0.083 0.000 1.052 81 K CA 0.369 56.589 56.287 -0.112 0.000 1.004 81 K CB 0.331 32.796 32.500 -0.058 0.000 0.873 81 K HN 0.228 nan 8.250 nan 0.000 0.523 82 K N 0.835 121.208 120.400 -0.045 0.000 2.414 82 K HA 0.122 4.442 4.320 0.000 0.000 0.204 82 K C 1.091 177.702 176.600 0.018 0.000 1.026 82 K CA 0.345 56.624 56.287 -0.013 0.000 1.108 82 K CB 0.996 33.494 32.500 -0.004 0.000 0.855 82 K HN 0.150 nan 8.250 nan 0.000 0.517 83 T N -3.061 111.513 114.554 0.034 0.000 3.023 83 T HA 0.133 4.483 4.350 0.000 0.000 0.253 83 T C 1.108 175.856 174.700 0.079 0.000 1.038 83 T CA -0.263 61.911 62.100 0.122 0.000 0.962 83 T CB -0.266 68.789 68.868 0.311 0.000 1.018 83 T HN 0.134 nan 8.240 nan 0.000 0.521 84 F N 0.457 120.254 119.950 -0.255 0.000 2.551 84 F HA -0.377 4.150 4.527 -0.000 0.000 0.704 84 F C 0.798 176.277 175.800 -0.536 0.000 0.486 84 F CA 1.848 59.537 58.000 -0.518 0.000 0.741 84 F CB -1.413 37.079 39.000 -0.847 0.000 1.617 84 F HN 0.292 nan 8.300 nan 0.000 0.268 85 W N 0.723 122.066 121.300 0.072 0.000 2.519 85 W HA 0.168 4.828 4.660 0.000 0.000 0.266 85 W C 2.379 178.513 176.519 -0.642 0.000 1.253 85 W CA 0.841 58.097 57.345 -0.149 0.000 1.274 85 W CB -1.073 28.418 29.460 0.050 0.000 1.114 85 W HN 0.416 nan 8.180 nan 0.000 0.596 86 G N 0.582 108.980 108.800 -0.669 0.000 2.469 86 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 86 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 86 G C 1.352 176.034 174.900 -0.363 0.000 1.136 86 G CA 0.848 45.433 45.100 -0.859 0.000 0.759 86 G HN 0.328 nan 8.290 nan 0.000 0.562 87 Q N -0.054 119.543 119.800 -0.337 0.000 2.482 87 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 87 Q C 2.397 178.264 176.000 -0.222 0.000 0.961 87 Q CA 0.412 56.044 55.803 -0.286 0.000 0.945 87 Q CB 0.199 28.728 28.738 -0.348 0.000 1.012 87 Q HN 0.469 nan 8.270 nan 0.000 0.515 88 G N -0.313 108.378 108.800 -0.180 0.000 2.921 88 G HA2 0.366 4.326 3.960 0.000 0.000 0.213 88 G HA3 0.366 4.326 3.960 0.000 0.000 0.213 88 G C 0.565 175.390 174.900 -0.125 0.000 1.143 88 G CA 0.248 45.290 45.100 -0.097 0.000 0.764 88 G HN 0.450 nan 8.290 nan 0.000 0.542 89 G N -1.405 107.272 108.800 -0.205 0.000 2.829 89 G HA2 0.475 4.435 3.960 0.000 0.000 0.628 89 G HA3 0.475 4.435 3.960 0.000 0.000 0.628 89 G C 0.127 174.852 174.900 -0.293 0.000 1.412 89 G CA -0.159 44.697 45.100 -0.407 0.000 0.864 89 G HN 1.991 nan 8.290 nan 0.000 0.544 90 G N -2.033 106.554 108.800 -0.356 0.000 2.329 90 G HA2 0.599 4.559 3.960 0.000 0.000 0.308 90 G HA3 0.599 4.559 3.960 0.000 0.000 0.308 90 G C 0.893 175.546 174.900 -0.411 0.000 1.587 90 G CA 0.826 45.811 45.100 -0.192 0.000 0.978 90 G HN 2.129 nan 8.290 nan 0.000 0.685 91 G N -0.114 108.404 108.800 -0.469 0.000 2.402 91 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 91 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 91 G C 1.702 176.372 174.900 -0.384 0.000 1.162 91 G CA 1.653 46.263 45.100 -0.818 0.000 0.777 91 G HN 0.587 nan 8.290 nan 0.000 0.539 92 I N 0.152 120.614 120.570 -0.180 0.000 2.202 92 I HA -0.042 4.128 4.170 0.000 0.000 0.242 92 I C 2.419 178.498 176.117 -0.063 0.000 1.091 92 I CA 0.662 61.898 61.300 -0.106 0.000 1.368 92 I CB -1.388 36.572 38.000 -0.068 0.000 1.058 92 I HN 0.151 nan 8.210 nan 0.000 0.410 93 F N 1.534 121.414 119.950 -0.116 0.000 2.069 93 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 93 F C 3.067 178.884 175.800 0.028 0.000 1.113 93 F CA 2.214 60.199 58.000 -0.025 0.000 1.214 93 F CB -0.216 38.800 39.000 0.028 0.000 0.978 93 F HN 0.012 nan 8.300 nan 0.000 0.474 94 S N -0.185 115.657 115.700 0.236 0.000 2.359 94 S HA -0.210 4.260 4.470 0.000 0.000 0.224 94 S C 2.237 176.934 174.600 0.161 0.000 1.035 94 S CA 1.273 59.661 58.200 0.315 0.000 1.018 94 S CB -0.767 62.410 63.200 -0.038 0.000 0.876 94 S HN 0.476 nan 8.310 nan 0.000 0.448 95 A N 1.089 123.901 122.820 -0.014 0.000 1.933 95 A HA 0.211 4.531 4.320 0.000 0.000 0.218 95 A C 2.415 179.996 177.584 -0.006 0.000 1.175 95 A CA 1.817 53.853 52.037 -0.001 0.000 0.628 95 A CB -1.223 17.739 19.000 -0.063 0.000 0.814 95 A HN 0.741 nan 8.150 nan 0.000 0.444 96 A N -0.678 122.099 122.820 -0.071 0.000 1.898 96 A HA -0.063 4.257 4.320 0.000 0.000 0.216 96 A C 2.231 179.760 177.584 -0.091 0.000 1.181 96 A CA 1.630 53.601 52.037 -0.111 0.000 0.620 96 A CB -0.512 18.364 19.000 -0.207 0.000 0.819 96 A HN 0.504 nan 8.150 nan 0.000 0.442 97 M N -0.115 119.429 119.600 -0.093 0.000 2.149 97 M HA -0.164 4.316 4.480 0.000 0.000 0.261 97 M C 2.388 178.742 176.300 0.090 0.000 1.064 97 M CA 1.821 57.090 55.300 -0.052 0.000 1.102 97 M CB -0.327 32.238 32.600 -0.058 0.000 1.369 97 M HN 0.462 nan 8.290 nan 0.000 0.408 98 S N 0.219 116.018 115.700 0.164 0.000 2.355 98 S HA -0.077 4.393 4.470 0.000 0.000 0.222 98 S C 1.990 176.686 174.600 0.159 0.000 1.031 98 S CA 1.329 59.662 58.200 0.221 0.000 0.993 98 S CB -0.882 62.455 63.200 0.227 0.000 0.859 98 S HN 0.684 nan 8.310 nan 0.000 0.453 99 G N 1.947 110.806 108.800 0.099 0.000 2.476 99 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 99 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 99 G C 1.353 176.299 174.900 0.077 0.000 1.164 99 G CA 0.897 46.044 45.100 0.078 0.000 0.768 99 G HN 0.475 nan 8.290 nan 0.000 0.560 100 I N 0.667 121.269 120.570 0.053 0.000 2.179 100 I HA -0.158 4.012 4.170 0.000 0.000 0.242 100 I C 2.460 178.640 176.117 0.104 0.000 1.088 100 I CA 1.700 63.026 61.300 0.044 0.000 1.357 100 I CB -0.261 37.740 38.000 0.001 0.000 1.051 100 I HN 0.198 nan 8.210 nan 0.000 0.409 101 D N 1.140 121.645 120.400 0.175 0.000 2.097 101 D HA -0.180 4.460 4.640 0.000 0.000 0.195 101 D C 2.152 178.657 176.300 0.341 0.000 0.989 101 D CA 1.375 55.550 54.000 0.291 0.000 0.827 101 D CB -0.014 41.032 40.800 0.411 0.000 0.966 101 D HN 0.264 nan 8.370 nan 0.000 0.456 102 I N 0.496 121.219 120.570 0.255 0.000 2.208 102 I HA -0.269 3.901 4.170 0.000 0.000 0.245 102 I C 2.435 178.685 176.117 0.221 0.000 1.097 102 I CA 1.184 62.621 61.300 0.228 0.000 1.363 102 I CB -0.318 37.780 38.000 0.162 0.000 1.051 102 I HN 0.079 nan 8.210 nan 0.000 0.413 103 A N 0.594 123.508 122.820 0.157 0.000 2.015 103 A HA -0.109 4.211 4.320 0.000 0.000 0.219 103 A C 2.282 179.906 177.584 0.065 0.000 1.163 103 A CA 1.184 53.282 52.037 0.102 0.000 0.646 103 A CB -0.692 18.327 19.000 0.032 0.000 0.806 103 A HN 0.399 nan 8.150 nan 0.000 0.448 104 L N -2.766 118.501 121.223 0.073 0.000 2.056 104 L HA -0.188 4.152 4.340 0.000 0.000 0.207 104 L C 2.497 179.302 176.870 -0.109 0.000 1.078 104 L CA 1.171 55.992 54.840 -0.031 0.000 0.749 104 L CB -0.511 41.522 42.059 -0.043 0.000 0.901 104 L HN 0.584 nan 8.230 nan 0.000 0.433 105 W N 0.410 121.671 121.300 -0.065 0.000 2.467 105 W HA -0.152 4.508 4.660 0.000 0.000 0.275 105 W C 2.318 178.755 176.519 -0.137 0.000 1.239 105 W CA 1.017 58.292 57.345 -0.116 0.000 1.266 105 W CB -0.282 29.130 29.460 -0.080 0.000 1.112 105 W HN 0.193 nan 8.180 nan 0.000 0.576 106 D N 0.347 120.826 120.400 0.132 0.000 2.097 106 D HA -0.176 4.464 4.640 0.000 0.000 0.195 106 D C 1.962 178.258 176.300 -0.006 0.000 0.989 106 D CA 1.497 55.543 54.000 0.077 0.000 0.827 106 D CB -0.336 40.554 40.800 0.150 0.000 0.966 106 D HN 0.072 nan 8.370 nan 0.000 0.456 107 I N 0.279 120.823 120.570 -0.044 0.000 2.208 107 I HA -0.260 3.910 4.170 0.000 0.000 0.245 107 I C 2.534 178.501 176.117 -0.250 0.000 1.097 107 I CA 1.132 62.364 61.300 -0.113 0.000 1.363 107 I CB -0.233 37.697 38.000 -0.117 0.000 1.051 107 I HN 0.055 nan 8.210 nan 0.000 0.413 108 K N 0.909 121.080 120.400 -0.382 0.000 2.057 108 K HA -0.137 4.183 4.320 0.000 0.000 0.206 108 K C 2.134 178.255 176.600 -0.799 0.000 1.050 108 K CA 1.515 57.347 56.287 -0.759 0.000 0.935 108 K CB -0.336 31.631 32.500 -0.888 0.000 0.715 108 K HN 0.386 nan 8.250 nan 0.000 0.439 109 G N 1.448 110.015 108.800 -0.388 0.000 2.421 109 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 109 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 109 G C 1.348 176.179 174.900 -0.115 0.000 1.171 109 G CA 0.793 45.775 45.100 -0.196 0.000 0.775 109 G HN 0.296 nan 8.290 nan 0.000 0.543 110 K N 0.618 120.960 120.400 -0.098 0.000 2.057 110 K HA 0.072 4.392 4.320 0.000 0.000 0.207 110 K C 2.923 179.509 176.600 -0.022 0.000 1.049 110 K CA 0.932 57.202 56.287 -0.027 0.000 0.931 110 K CB -0.235 32.267 32.500 0.003 0.000 0.714 110 K HN 0.257 nan 8.250 nan 0.000 0.440 111 A N 0.659 123.418 122.820 -0.103 0.000 1.978 111 A HA -0.160 4.160 4.320 0.000 0.000 0.220 111 A C 1.245 178.929 177.584 0.168 0.000 1.170 111 A CA 1.259 53.272 52.037 -0.041 0.000 0.636 111 A CB -0.504 18.395 19.000 -0.168 0.000 0.810 111 A HN 0.415 nan 8.150 nan 0.000 0.448 112 W N -1.946 119.344 121.300 -0.015 0.000 3.107 112 W HA 0.412 5.072 4.660 -0.000 0.000 0.293 112 W C 1.399 177.909 176.519 -0.015 0.000 1.239 112 W CA 0.073 57.407 57.345 -0.019 0.000 1.653 112 W CB -0.956 28.487 29.460 -0.028 0.000 1.068 112 W HN 0.641 nan 8.180 nan 0.000 0.615 113 G N 1.172 110.076 108.800 0.173 0.000 2.182 113 G HA2 -0.163 3.797 3.960 0.000 0.000 0.248 113 G HA3 -0.163 3.797 3.960 0.000 0.000 0.248 113 G C -0.570 174.380 174.900 0.083 0.000 1.042 113 G CA 0.133 45.294 45.100 0.102 0.000 0.775 113 G HN 0.021 nan 8.290 nan 0.000 0.501 114 V N 1.014 120.978 119.914 0.082 0.000 2.588 114 V HA 0.632 4.752 4.120 0.000 0.000 0.304 114 V C -1.812 174.262 176.094 -0.033 0.000 1.042 114 V CA -1.818 60.506 62.300 0.040 0.000 0.877 114 V CB 2.476 34.371 31.823 0.121 0.000 0.996 114 V HN 0.178 nan 8.190 nan 0.000 0.425 115 P HA 0.104 nan 4.420 nan 0.000 0.272 115 P C 0.787 177.941 177.300 -0.243 0.000 1.223 115 P CA -0.247 62.782 63.100 -0.118 0.000 0.784 115 P CB 1.293 32.990 31.700 -0.005 0.000 0.923 116 L N 4.175 125.171 121.223 -0.378 0.000 2.021 116 L HA -0.252 4.088 4.340 0.000 0.000 0.215 116 L C 2.610 179.406 176.870 -0.122 0.000 1.074 116 L CA 2.078 56.704 54.840 -0.356 0.000 0.760 116 L CB -2.029 39.592 42.059 -0.731 0.000 0.889 116 L HN 0.480 nan 8.230 nan 0.000 0.433 117 Y N -0.847 119.539 120.300 0.143 0.000 2.193 117 Y HA -0.213 4.337 4.550 0.000 0.000 0.285 117 Y C 2.242 178.184 175.900 0.071 0.000 1.166 117 Y CA 1.755 59.936 58.100 0.135 0.000 1.181 117 Y CB -1.085 37.464 38.460 0.148 0.000 0.976 117 Y HN 0.141 nan 8.280 nan 0.000 0.520 118 K N 0.202 120.285 120.400 -0.528 0.000 2.155 118 K HA -0.042 4.278 4.320 0.000 0.000 0.203 118 K C 1.962 178.544 176.600 -0.030 0.000 1.052 118 K CA 1.718 57.832 56.287 -0.289 0.000 0.948 118 K CB -0.195 32.070 32.500 -0.391 0.000 0.728 118 K HN 0.459 nan 8.250 nan 0.000 0.448 119 M N 0.471 120.093 119.600 0.037 0.000 2.476 119 M HA -0.060 4.420 4.480 0.000 0.000 0.262 119 M C 1.415 177.844 176.300 0.214 0.000 1.079 119 M CA 1.110 56.544 55.300 0.223 0.000 1.104 119 M CB 0.023 32.845 32.600 0.370 0.000 1.409 119 M HN 0.077 nan 8.290 nan 0.000 0.467 120 L N -0.436 120.832 121.223 0.075 0.000 2.611 120 L HA 0.232 4.572 4.340 0.000 0.000 0.229 120 L C 1.068 177.964 176.870 0.042 0.000 1.137 120 L CA 0.116 54.962 54.840 0.010 0.000 0.901 120 L CB -0.071 41.938 42.059 -0.083 0.000 1.098 120 L HN 0.584 nan 8.230 nan 0.000 0.456 121 G N -0.815 108.026 108.800 0.069 0.000 2.159 121 G HA2 0.028 3.988 3.960 0.000 0.000 0.170 121 G HA3 0.028 3.988 3.960 0.000 0.000 0.170 121 G C 0.500 175.447 174.900 0.079 0.000 1.007 121 G CA -0.264 44.873 45.100 0.062 0.000 0.672 121 G HN 0.755 nan 8.290 nan 0.000 0.507 122 G N -0.578 108.298 108.800 0.127 0.000 2.500 122 G HA2 0.208 4.168 3.960 0.000 0.000 0.209 122 G HA3 0.208 4.168 3.960 0.000 0.000 0.209 122 G C -0.324 174.749 174.900 0.290 0.000 1.283 122 G CA 0.277 45.498 45.100 0.202 0.000 0.960 122 G HN 1.104 nan 8.290 nan 0.000 0.528 123 K N 0.333 120.872 120.400 0.231 0.000 2.300 123 K HA 0.603 4.923 4.320 0.000 0.000 0.264 123 K C 1.018 177.622 176.600 0.007 0.000 1.083 123 K CA 0.203 56.527 56.287 0.061 0.000 0.958 123 K CB 0.108 32.605 32.500 -0.004 0.000 1.318 123 K HN 0.365 nan 8.250 nan 0.000 0.448 124 S N 3.620 119.310 115.700 -0.016 0.000 2.527 124 S HA 0.010 4.480 4.470 0.000 0.000 0.222 124 S C 0.132 174.716 174.600 -0.028 0.000 0.985 124 S CA 0.128 58.320 58.200 -0.014 0.000 0.921 124 S CB -0.111 63.083 63.200 -0.011 0.000 0.772 124 S HN 0.728 nan 8.310 nan 0.000 0.529 125 R N -0.356 120.101 120.500 -0.072 0.000 2.692 125 R HA 0.442 4.782 4.340 0.000 0.000 0.269 125 R C -0.849 175.381 176.300 -0.116 0.000 1.030 125 R CA -0.728 55.333 56.100 -0.066 0.000 0.882 125 R CB 0.766 31.040 30.300 -0.043 0.000 1.250 125 R HN -0.223 nan 8.270 nan 0.000 0.465 126 E N 0.861 121.011 120.200 -0.084 0.000 2.307 126 E HA 0.187 4.537 4.350 0.000 0.000 0.195 126 E C -0.321 176.214 176.600 -0.108 0.000 0.975 126 E CA 0.752 57.092 56.400 -0.101 0.000 0.878 126 E CB 0.547 30.212 29.700 -0.059 0.000 0.845 126 E HN 0.391 nan 8.360 nan 0.000 0.488 127 K N 0.548 120.902 120.400 -0.077 0.000 2.443 127 K HA 0.460 4.780 4.320 0.000 0.000 0.251 127 K C -0.684 175.887 176.600 -0.048 0.000 0.972 127 K CA -0.798 55.453 56.287 -0.059 0.000 0.833 127 K CB 2.263 34.752 32.500 -0.020 0.000 1.317 127 K HN -0.168 nan 8.250 nan 0.000 0.441 128 I N 2.700 123.254 120.570 -0.028 0.000 2.390 128 I HA 0.249 4.419 4.170 0.000 0.000 0.283 128 I C 0.269 176.509 176.117 0.205 0.000 1.016 128 I CA -0.549 60.757 61.300 0.009 0.000 1.151 128 I CB 1.036 38.950 38.000 -0.144 0.000 1.293 128 I HN 0.552 nan 8.210 nan 0.000 0.458 129 R N 4.322 125.026 120.500 0.340 0.000 2.570 129 R HA 0.248 4.588 4.340 0.000 0.000 0.277 129 R C -0.614 175.902 176.300 0.360 0.000 1.039 129 R CA 0.549 56.827 56.100 0.295 0.000 1.065 129 R CB 0.582 31.038 30.300 0.260 0.000 0.964 129 R HN 0.599 nan 8.270 nan 0.000 0.428 130 T N 4.635 119.361 114.554 0.286 0.000 2.893 130 T HA 0.357 4.707 4.350 0.000 0.000 0.291 130 T C -1.310 173.547 174.700 0.261 0.000 1.028 130 T CA -0.572 61.711 62.100 0.305 0.000 0.995 130 T CB 0.995 70.058 68.868 0.326 0.000 1.051 130 T HN 0.538 nan 8.240 nan 0.000 0.470 131 Y N 0.052 120.407 120.300 0.091 0.000 2.487 131 Y HA 0.835 5.385 4.550 0.000 0.000 0.337 131 Y C -0.251 175.437 175.900 -0.353 0.000 1.076 131 Y CA -1.936 56.096 58.100 -0.114 0.000 1.115 131 Y CB 0.779 39.156 38.460 -0.138 0.000 1.235 131 Y HN 0.703 nan 8.280 nan 0.000 0.468 132 A N 2.519 125.056 122.820 -0.472 0.000 2.347 132 A HA 0.459 4.779 4.320 0.000 0.000 0.287 132 A C 0.018 177.352 177.584 -0.416 0.000 1.199 132 A CA -0.312 51.118 52.037 -1.011 0.000 0.851 132 A CB -0.314 17.562 19.000 -1.874 0.000 1.118 132 A HN 0.741 nan 8.150 nan 0.000 0.525 133 S N 2.131 117.709 115.700 -0.204 0.000 2.541 133 S HA 0.440 4.910 4.470 0.000 0.000 0.283 133 S C -0.154 174.491 174.600 0.075 0.000 1.196 133 S CA -0.294 57.903 58.200 -0.006 0.000 1.062 133 S CB 0.245 63.249 63.200 -0.327 0.000 1.009 133 S HN 0.784 nan 8.310 nan 0.000 0.502 134 Q N 2.410 122.268 119.800 0.095 0.000 2.464 134 Q HA -0.143 4.197 4.340 0.000 0.000 0.304 134 Q C 0.243 176.282 176.000 0.065 0.000 1.401 134 Q CA 0.162 56.040 55.803 0.125 0.000 0.806 134 Q CB -2.172 26.755 28.738 0.314 0.000 1.134 134 Q HN 0.669 nan 8.270 nan 0.000 0.411 135 L N 1.132 122.361 121.223 0.010 0.000 2.450 135 L HA -0.177 4.163 4.340 0.000 0.000 0.224 135 L C 2.758 179.523 176.870 -0.176 0.000 1.149 135 L CA 2.304 57.134 54.840 -0.016 0.000 0.816 135 L CB -0.379 41.651 42.059 -0.048 0.000 0.932 135 L HN 0.499 nan 8.230 nan 0.000 0.449 136 Q N -1.488 118.149 119.800 -0.271 0.000 2.368 136 Q HA -0.198 4.142 4.340 0.000 0.000 0.210 136 Q C 1.100 176.802 176.000 -0.496 0.000 0.982 136 Q CA 1.577 57.102 55.803 -0.464 0.000 0.884 136 Q CB -0.512 28.059 28.738 -0.277 0.000 0.933 136 Q HN 0.413 nan 8.270 nan 0.000 0.460 137 F N 0.729 120.618 119.950 -0.101 0.000 2.653 137 F HA 0.516 5.043 4.527 0.000 0.000 0.304 137 F C 1.331 177.091 175.800 -0.067 0.000 1.092 137 F CA 0.094 58.025 58.000 -0.114 0.000 1.279 137 F CB 0.374 39.292 39.000 -0.136 0.000 1.044 137 F HN 0.235 nan 8.300 nan 0.000 0.564 138 G N -0.291 108.553 108.800 0.072 0.000 2.712 138 G HA2 -0.122 3.838 3.960 0.000 0.000 0.683 138 G HA3 -0.122 3.838 3.960 0.000 0.000 0.683 138 G C -1.306 173.741 174.900 0.244 0.000 1.320 138 G CA -0.721 44.431 45.100 0.087 0.000 0.847 138 G HN 0.250 nan 8.290 nan 0.000 0.553 139 W N 0.051 121.332 121.300 -0.032 0.000 3.248 139 W HA 0.563 5.223 4.660 -0.000 0.000 0.311 139 W C 0.464 176.980 176.519 -0.005 0.000 1.258 139 W CA 0.860 58.193 57.345 -0.020 0.000 1.191 139 W CB 1.632 31.073 29.460 -0.031 0.000 1.389 139 W HN 2.621 nan 8.180 nan 0.000 0.561 140 G N 2.560 111.206 108.800 -0.255 0.000 2.662 140 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 140 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 140 G C -0.998 173.806 174.900 -0.160 0.000 1.271 140 G CA -0.343 44.694 45.100 -0.105 0.000 0.816 140 G HN 0.751 nan 8.290 nan 0.000 0.608 141 D N -0.650 119.690 120.400 -0.100 0.000 2.372 141 D HA 0.509 5.149 4.640 0.000 0.000 0.243 141 D C 1.432 177.699 176.300 -0.054 0.000 1.121 141 D CA 0.741 54.690 54.000 -0.086 0.000 0.898 141 D CB 1.210 41.972 40.800 -0.062 0.000 1.202 141 D HN 2.144 nan 8.370 nan 0.000 0.428 142 G N 1.033 109.802 108.800 -0.051 0.000 2.162 142 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 142 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 142 G C 0.688 175.569 174.900 -0.033 0.000 0.976 142 G CA 0.492 45.572 45.100 -0.034 0.000 0.655 142 G HN 1.165 nan 8.290 nan 0.000 0.533 143 S N -0.635 115.035 115.700 -0.050 0.000 2.561 143 S HA 0.390 4.860 4.470 0.000 0.000 0.245 143 S C 0.975 175.545 174.600 -0.049 0.000 1.001 143 S CA 0.694 58.871 58.200 -0.039 0.000 1.002 143 S CB 0.433 63.614 63.200 -0.033 0.000 0.805 143 S HN 0.154 nan 8.310 nan 0.000 0.458 144 D N 2.744 123.112 120.400 -0.053 0.000 2.224 144 D HA -0.018 4.622 4.640 0.000 0.000 0.205 144 D C 1.195 177.450 176.300 -0.076 0.000 0.965 144 D CA 0.970 54.934 54.000 -0.061 0.000 0.852 144 D CB 0.133 40.910 40.800 -0.038 0.000 0.947 144 D HN 0.593 nan 8.370 nan 0.000 0.494 145 K N 0.893 121.257 120.400 -0.059 0.000 3.146 145 K HA 0.196 4.516 4.320 0.000 0.000 0.168 145 K C -1.316 175.269 176.600 -0.024 0.000 1.075 145 K CA -0.512 55.732 56.287 -0.072 0.000 0.843 145 K CB 0.267 32.711 32.500 -0.093 0.000 1.002 145 K HN -0.267 nan 8.250 nan 0.000 0.597 146 D N 2.458 122.860 120.400 0.003 0.000 2.424 146 D HA 0.126 4.766 4.640 0.000 0.000 0.244 146 D C 0.143 176.496 176.300 0.089 0.000 1.134 146 D CA 0.359 54.380 54.000 0.033 0.000 0.881 146 D CB 0.734 41.548 40.800 0.023 0.000 1.191 146 D HN 0.299 nan 8.370 nan 0.000 0.445 147 M N 3.072 122.724 119.600 0.087 0.000 2.182 147 M HA 0.232 4.712 4.480 0.000 0.000 0.285 147 M C -0.743 175.616 176.300 0.098 0.000 0.956 147 M CA -0.459 54.927 55.300 0.142 0.000 0.878 147 M CB 0.166 32.858 32.600 0.154 0.000 1.373 147 M HN 0.143 nan 8.290 nan 0.000 0.393 148 L N 1.999 123.222 121.223 0.000 0.000 2.416 148 L HA 0.252 4.592 4.340 0.000 0.000 0.272 148 L C 1.502 178.479 176.870 0.178 0.000 1.161 148 L CA 0.068 54.868 54.840 -0.067 0.000 0.845 148 L CB 0.497 42.263 42.059 -0.489 0.000 1.119 148 L HN 0.678 nan 8.230 nan 0.000 0.464 149 T N -2.720 111.985 114.554 0.250 0.000 2.989 149 T HA 0.167 4.517 4.350 0.000 0.000 0.250 149 T C 0.528 175.394 174.700 0.277 0.000 0.981 149 T CA -0.380 61.892 62.100 0.287 0.000 0.980 149 T CB 0.449 69.411 68.868 0.157 0.000 1.133 149 T HN 0.387 nan 8.240 nan 0.000 0.489 150 E N 2.357 122.708 120.200 0.251 0.000 2.231 150 E HA 0.345 4.695 4.350 0.000 0.000 0.277 150 E C -2.053 174.679 176.600 0.220 0.000 0.999 150 E CA -2.800 53.699 56.400 0.166 0.000 0.827 150 E CB 1.573 31.341 29.700 0.113 0.000 1.101 150 E HN 0.030 nan 8.360 nan 0.000 0.393 151 P HA -0.251 nan 4.420 nan 0.000 0.216 151 P C 1.277 178.649 177.300 0.121 0.000 1.154 151 P CA 1.722 64.853 63.100 0.052 0.000 0.865 151 P CB 0.384 32.078 31.700 -0.011 0.000 0.789 152 E N 0.190 120.446 120.200 0.094 0.000 2.085 152 E HA -0.257 4.093 4.350 0.000 0.000 0.194 152 E C 1.997 178.655 176.600 0.097 0.000 0.994 152 E CA 1.646 58.093 56.400 0.078 0.000 0.801 152 E CB -0.876 28.857 29.700 0.056 0.000 0.743 152 E HN 0.283 nan 8.360 nan 0.000 0.453 153 Q N -0.992 118.884 119.800 0.126 0.000 2.084 153 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 153 Q C 2.065 178.099 176.000 0.057 0.000 0.978 153 Q CA 1.733 57.585 55.803 0.081 0.000 0.844 153 Q CB -0.320 28.455 28.738 0.062 0.000 0.898 153 Q HN 0.481 nan 8.270 nan 0.000 0.426 154 Y N 0.462 120.771 120.300 0.015 0.000 2.163 154 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 154 Y C 2.561 178.456 175.900 -0.009 0.000 1.136 154 Y CA 0.881 58.983 58.100 0.003 0.000 1.147 154 Y CB -0.348 38.108 38.460 -0.006 0.000 0.987 154 Y HN 0.151 nan 8.280 nan 0.000 0.509 155 A N -0.185 122.721 122.820 0.144 0.000 1.892 155 A HA -0.329 3.991 4.320 0.000 0.000 0.218 155 A C 2.089 179.697 177.584 0.039 0.000 1.188 155 A CA 2.145 54.219 52.037 0.061 0.000 0.631 155 A CB -0.798 18.226 19.000 0.041 0.000 0.822 155 A HN 0.418 nan 8.150 nan 0.000 0.447 156 Q N -0.246 119.581 119.800 0.045 0.000 2.050 156 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 156 Q C 2.139 178.163 176.000 0.040 0.000 0.980 156 Q CA 2.340 58.165 55.803 0.037 0.000 0.840 156 Q CB -0.778 27.982 28.738 0.037 0.000 0.898 156 Q HN 0.564 nan 8.270 nan 0.000 0.424 157 A N 0.116 122.954 122.820 0.031 0.000 1.933 157 A HA -0.054 4.266 4.320 0.000 0.000 0.218 157 A C 2.247 179.846 177.584 0.025 0.000 1.175 157 A CA 1.945 54.016 52.037 0.056 0.000 0.628 157 A CB -1.034 17.975 19.000 0.016 0.000 0.814 157 A HN 0.486 nan 8.150 nan 0.000 0.444 158 A N -0.362 122.449 122.820 -0.015 0.000 1.898 158 A HA 0.002 4.322 4.320 0.000 0.000 0.216 158 A C 2.156 179.711 177.584 -0.049 0.000 1.181 158 A CA 1.401 53.399 52.037 -0.065 0.000 0.620 158 A CB -0.540 18.434 19.000 -0.044 0.000 0.819 158 A HN 0.461 nan 8.150 nan 0.000 0.442 159 L N -0.671 120.547 121.223 -0.007 0.000 2.093 159 L HA -0.150 4.190 4.340 0.000 0.000 0.208 159 L C 2.778 179.668 176.870 0.034 0.000 1.085 159 L CA 1.667 56.511 54.840 0.006 0.000 0.755 159 L CB -0.743 41.324 42.059 0.014 0.000 0.904 159 L HN 0.361 nan 8.230 nan 0.000 0.435 160 T N -0.116 114.480 114.554 0.069 0.000 2.684 160 T HA -0.213 4.137 4.350 0.000 0.000 0.267 160 T C 1.972 176.785 174.700 0.190 0.000 1.036 160 T CA 1.436 63.621 62.100 0.143 0.000 1.148 160 T CB -0.247 68.743 68.868 0.205 0.000 0.863 160 T HN 0.463 nan 8.240 nan 0.000 0.436 161 A N 0.829 123.687 122.820 0.063 0.000 1.930 161 A HA -0.014 4.306 4.320 0.000 0.000 0.217 161 A C 2.581 180.228 177.584 0.105 0.000 1.175 161 A CA 1.155 53.139 52.037 -0.089 0.000 0.627 161 A CB -0.924 17.647 19.000 -0.716 0.000 0.815 161 A HN 0.358 nan 8.150 nan 0.000 0.443 162 V N 0.983 120.908 119.914 0.019 0.000 2.407 162 V HA -0.238 3.882 4.120 0.000 0.000 0.248 162 V C 2.984 179.085 176.094 0.012 0.000 1.055 162 V CA 2.325 64.630 62.300 0.009 0.000 1.049 162 V CB -0.843 30.968 31.823 -0.020 0.000 0.662 162 V HN 0.828 nan 8.190 nan 0.000 0.455 163 S N 0.079 115.802 115.700 0.038 0.000 2.423 163 S HA -0.188 4.282 4.470 0.000 0.000 0.231 163 S C 1.606 176.221 174.600 0.025 0.000 1.014 163 S CA 1.439 59.658 58.200 0.030 0.000 0.965 163 S CB -0.438 62.791 63.200 0.047 0.000 0.785 163 S HN 0.752 nan 8.310 nan 0.000 0.495 164 E N 0.612 120.854 120.200 0.070 0.000 2.489 164 E HA 0.274 4.624 4.350 0.000 0.000 0.193 164 E C 1.212 177.670 176.600 -0.237 0.000 1.057 164 E CA 0.260 56.673 56.400 0.022 0.000 0.866 164 E CB -0.013 29.847 29.700 0.266 0.000 0.916 164 E HN 0.753 nan 8.360 nan 0.000 0.500 165 G N 0.691 109.346 108.800 -0.243 0.000 2.192 165 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 165 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 165 G C -0.362 174.296 174.900 -0.405 0.000 0.999 165 G CA -0.592 44.304 45.100 -0.339 0.000 0.659 165 G HN 0.163 nan 8.290 nan 0.000 0.503 166 Y N 2.079 122.341 120.300 -0.064 0.000 2.336 166 Y HA 0.450 5.000 4.550 -0.000 0.000 0.335 166 Y C 1.046 176.879 175.900 -0.112 0.000 1.046 166 Y CA -0.517 57.524 58.100 -0.098 0.000 1.198 166 Y CB 1.123 39.479 38.460 -0.173 0.000 1.182 166 Y HN 0.212 nan 8.280 nan 0.000 0.502 167 D N 0.631 121.047 120.400 0.027 0.000 2.388 167 D HA 0.425 5.065 4.640 0.000 0.000 0.221 167 D C -0.248 175.986 176.300 -0.109 0.000 1.133 167 D CA -0.100 53.871 54.000 -0.049 0.000 0.831 167 D CB 0.074 40.836 40.800 -0.064 0.000 0.962 167 D HN 0.416 nan 8.370 nan 0.000 0.502 168 A N 0.138 122.910 122.820 -0.080 0.000 2.589 168 A HA 0.656 4.976 4.320 0.000 0.000 0.296 168 A C -1.361 176.134 177.584 -0.149 0.000 1.062 168 A CA -1.001 50.928 52.037 -0.180 0.000 0.686 168 A CB 1.115 19.965 19.000 -0.251 0.000 1.282 168 A HN 0.314 nan 8.150 nan 0.000 0.404 169 I N -1.427 118.999 120.570 -0.240 0.000 2.865 169 I HA 0.847 5.017 4.170 0.000 0.000 0.302 169 I C -0.783 175.144 176.117 -0.316 0.000 1.140 169 I CA -0.713 60.439 61.300 -0.247 0.000 1.021 169 I CB 2.210 40.064 38.000 -0.243 0.000 1.233 169 I HN 0.665 nan 8.210 nan 0.000 0.427 170 K N 3.445 123.697 120.400 -0.246 0.000 2.318 170 K HA 0.891 5.211 4.320 0.000 0.000 0.249 170 K C -2.044 174.507 176.600 -0.081 0.000 0.942 170 K CA -0.927 55.214 56.287 -0.243 0.000 0.808 170 K CB 2.507 34.815 32.500 -0.320 0.000 1.189 170 K HN 0.748 nan 8.250 nan 0.000 0.428 171 V N 2.626 122.520 119.914 -0.032 0.000 2.924 171 V HA 0.255 4.375 4.120 0.000 0.000 0.300 171 V C -2.014 174.145 176.094 0.110 0.000 1.227 171 V CA -0.742 61.593 62.300 0.058 0.000 0.954 171 V CB 2.003 33.887 31.823 0.102 0.000 1.055 171 V HN 0.956 nan 8.190 nan 0.000 0.429 172 D N 3.886 124.394 120.400 0.181 0.000 2.428 172 D HA 0.297 4.937 4.640 0.000 0.000 0.221 172 D C 1.104 177.550 176.300 0.242 0.000 1.123 172 D CA 0.445 54.587 54.000 0.238 0.000 0.869 172 D CB 1.796 42.876 40.800 0.467 0.000 1.032 172 D HN 0.809 nan 8.370 nan 0.000 0.506 173 T N 0.018 114.644 114.554 0.119 0.000 3.107 173 T HA 0.060 4.410 4.350 0.000 0.000 0.249 173 T C 1.479 176.123 174.700 -0.093 0.000 1.096 173 T CA 0.077 62.163 62.100 -0.023 0.000 1.012 173 T CB 0.287 69.095 68.868 -0.100 0.000 0.977 173 T HN 0.149 nan 8.240 nan 0.000 0.527 174 V N 0.705 120.546 119.914 -0.121 0.000 2.922 174 V HA 0.390 4.510 4.120 0.000 0.000 0.242 174 V C 2.841 178.850 176.094 -0.142 0.000 1.094 174 V CA 0.916 63.082 62.300 -0.224 0.000 1.106 174 V CB -0.408 31.136 31.823 -0.465 0.000 0.799 174 V HN 0.581 nan 8.190 nan 0.000 0.474 175 A N -0.753 121.989 122.820 -0.130 0.000 2.208 175 A HA 0.218 4.538 4.320 0.000 0.000 0.209 175 A C 1.132 178.522 177.584 -0.323 0.000 1.161 175 A CA 0.354 52.167 52.037 -0.373 0.000 0.782 175 A CB -0.316 18.267 19.000 -0.695 0.000 0.816 175 A HN 0.415 nan 8.150 nan 0.000 0.477 176 M N 2.090 121.728 119.600 0.063 0.000 2.144 176 M HA 0.308 4.788 4.480 0.000 0.000 0.356 176 M C -0.168 176.184 176.300 0.087 0.000 1.217 176 M CA -1.044 54.395 55.300 0.233 0.000 1.087 176 M CB 0.715 33.561 32.600 0.411 0.000 1.609 176 M HN 0.426 nan 8.290 nan 0.000 0.467 177 D N 4.308 124.741 120.400 0.054 0.000 2.398 177 D HA 0.078 4.718 4.640 0.000 0.000 0.264 177 D C 0.670 176.951 176.300 -0.032 0.000 1.263 177 D CA -0.096 53.895 54.000 -0.014 0.000 1.037 177 D CB 0.293 41.078 40.800 -0.026 0.000 1.101 177 D HN 0.722 nan 8.370 nan 0.000 0.551 178 R N -1.059 119.330 120.500 -0.184 0.000 2.280 178 R HA -0.041 4.299 4.340 0.000 0.000 0.207 178 R C 0.813 177.005 176.300 -0.180 0.000 1.043 178 R CA 0.911 56.884 56.100 -0.213 0.000 1.006 178 R CB -0.776 29.343 30.300 -0.303 0.000 0.885 178 R HN 0.550 nan 8.270 nan 0.000 0.467 179 H N -0.292 118.819 119.070 0.068 0.000 2.586 179 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 179 H C 0.717 176.095 175.328 0.084 0.000 0.997 179 H CA 0.131 56.219 56.048 0.066 0.000 1.177 179 H CB 1.198 30.989 29.762 0.049 0.000 1.471 179 H HN 0.514 nan 8.280 nan 0.000 0.538 180 G N 1.049 109.964 108.800 0.190 0.000 2.130 180 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 180 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 180 G C -0.533 174.493 174.900 0.210 0.000 0.999 180 G CA -0.457 44.759 45.100 0.193 0.000 0.686 180 G HN 0.308 nan 8.290 nan 0.000 0.515 181 N N 0.133 118.953 118.700 0.199 0.000 2.479 181 N HA 0.309 5.049 4.740 0.000 0.000 0.285 181 N C -0.456 175.197 175.510 0.237 0.000 1.075 181 N CA -0.210 52.954 53.050 0.190 0.000 0.967 181 N CB 1.295 39.858 38.487 0.128 0.000 1.137 181 N HN 0.410 nan 8.380 nan 0.000 0.472 182 W N 3.022 124.355 121.300 0.055 0.000 2.349 182 W HA 0.103 4.763 4.660 -0.000 0.000 0.309 182 W C 0.103 176.590 176.519 -0.054 0.000 1.083 182 W CA -0.389 56.988 57.345 0.054 0.000 1.224 182 W CB 0.275 29.816 29.460 0.134 0.000 1.256 182 W HN 0.637 nan 8.180 nan 0.000 0.461 183 N N 3.697 121.921 118.700 -0.794 0.000 2.708 183 N HA -0.262 4.478 4.740 0.000 0.000 0.255 183 N C -0.019 175.209 175.510 -0.471 0.000 1.046 183 N CA 1.363 53.851 53.050 -0.936 0.000 0.715 183 N CB -1.032 36.612 38.487 -1.404 0.000 0.895 183 N HN 0.738 nan 8.380 nan 0.000 0.545 184 Q N -1.257 118.369 119.800 -0.289 0.000 2.157 184 Q HA 0.090 4.430 4.340 0.000 0.000 0.235 184 Q C 0.030 175.952 176.000 -0.131 0.000 0.803 184 Q CA -0.140 55.566 55.803 -0.163 0.000 0.967 184 Q CB 0.481 29.177 28.738 -0.071 0.000 1.150 184 Q HN 0.740 nan 8.270 nan 0.000 0.482 185 Q N 0.483 120.192 119.800 -0.152 0.000 2.227 185 Q HA 0.282 4.622 4.340 0.000 0.000 0.245 185 Q C -0.507 175.422 176.000 -0.118 0.000 0.926 185 Q CA -0.635 55.104 55.803 -0.108 0.000 0.895 185 Q CB 0.772 29.457 28.738 -0.088 0.000 1.230 185 Q HN -0.162 nan 8.270 nan 0.000 0.450 186 N N 1.980 120.634 118.700 -0.077 0.000 2.401 186 N HA 0.103 4.843 4.740 0.000 0.000 0.255 186 N C -0.443 175.037 175.510 -0.051 0.000 1.110 186 N CA -0.040 52.973 53.050 -0.062 0.000 0.949 186 N CB 0.302 38.765 38.487 -0.039 0.000 1.110 186 N HN 0.714 nan 8.380 nan 0.000 0.490 187 L N 2.019 123.212 121.223 -0.049 0.000 2.700 187 L HA 0.264 4.604 4.340 0.000 0.000 0.234 187 L C 0.090 176.962 176.870 0.002 0.000 1.156 187 L CA -0.234 54.589 54.840 -0.028 0.000 0.946 187 L CB -0.323 41.719 42.059 -0.028 0.000 1.216 187 L HN 0.472 nan 8.230 nan 0.000 0.493 188 N N 1.173 119.875 118.700 0.002 0.000 2.498 188 N HA 0.497 5.237 4.740 0.000 0.000 0.287 188 N C 0.520 176.037 175.510 0.012 0.000 1.097 188 N CA 0.661 53.719 53.050 0.013 0.000 0.973 188 N CB 1.869 40.363 38.487 0.012 0.000 1.153 188 N HN 0.196 nan 8.380 nan 0.000 0.472 189 G N 1.632 110.444 108.800 0.020 0.000 2.685 189 G HA2 -0.171 3.789 3.960 0.000 0.000 0.387 189 G HA3 -0.171 3.789 3.960 0.000 0.000 0.387 189 G C -3.062 171.852 174.900 0.022 0.000 1.324 189 G CA -1.052 44.059 45.100 0.018 0.000 0.878 189 G HN 0.438 nan 8.290 nan 0.000 0.527 190 P HA 0.536 nan 4.420 nan 0.000 0.275 190 P C -0.151 177.160 177.300 0.018 0.000 1.227 190 P CA -0.037 63.077 63.100 0.022 0.000 0.781 190 P CB 0.725 32.434 31.700 0.016 0.000 0.906 191 L N 1.792 123.028 121.223 0.022 0.000 2.354 191 L HA 0.408 4.748 4.340 0.000 0.000 0.269 191 L C 0.637 177.516 176.870 0.015 0.000 1.005 191 L CA -0.804 54.045 54.840 0.016 0.000 0.819 191 L CB 1.846 43.916 42.059 0.018 0.000 1.311 191 L HN 0.233 nan 8.230 nan 0.000 0.423 192 T N -0.318 114.241 114.554 0.008 0.000 2.932 192 T HA -0.072 4.278 4.350 0.000 0.000 0.312 192 T C 0.840 175.546 174.700 0.011 0.000 1.071 192 T CA -0.063 62.041 62.100 0.007 0.000 1.128 192 T CB 0.972 69.842 68.868 0.003 0.000 0.984 192 T HN 0.717 nan 8.240 nan 0.000 0.549 193 D N 1.797 122.202 120.400 0.008 0.000 2.158 193 D HA -0.185 4.455 4.640 0.000 0.000 0.197 193 D C 2.033 178.344 176.300 0.018 0.000 0.995 193 D CA 1.631 55.638 54.000 0.011 0.000 0.846 193 D CB 0.036 40.835 40.800 -0.002 0.000 0.941 193 D HN 0.731 nan 8.370 nan 0.000 0.456 194 K N 0.257 120.663 120.400 0.010 0.000 2.097 194 K HA -0.141 4.179 4.320 0.000 0.000 0.206 194 K C 2.261 178.866 176.600 0.007 0.000 1.049 194 K CA 1.380 57.673 56.287 0.009 0.000 0.933 194 K CB -0.518 31.983 32.500 0.002 0.000 0.717 194 K HN 0.264 nan 8.250 nan 0.000 0.442 195 I N 1.437 122.007 120.570 0.001 0.000 2.208 195 I HA -0.263 3.907 4.170 0.000 0.000 0.245 195 I C 2.311 178.423 176.117 -0.008 0.000 1.097 195 I CA 1.407 62.698 61.300 -0.015 0.000 1.363 195 I CB -0.265 37.723 38.000 -0.021 0.000 1.051 195 I HN 0.139 nan 8.210 nan 0.000 0.413 196 L N -0.282 120.963 121.223 0.038 0.000 2.416 196 L HA 0.010 4.350 4.340 0.000 0.000 0.216 196 L C 2.554 179.542 176.870 0.197 0.000 1.098 196 L CA 0.158 55.066 54.840 0.113 0.000 0.840 196 L CB -0.274 41.907 42.059 0.203 0.000 0.981 196 L HN 0.127 nan 8.230 nan 0.000 0.462 197 R N 0.979 121.552 120.500 0.122 0.000 2.081 197 R HA -0.189 4.151 4.340 0.000 0.000 0.235 197 R C 2.109 178.499 176.300 0.150 0.000 1.131 197 R CA 1.474 57.655 56.100 0.136 0.000 0.960 197 R CB -0.630 29.709 30.300 0.065 0.000 0.856 197 R HN 0.157 nan 8.270 nan 0.000 0.436 198 L N 0.212 121.478 121.223 0.072 0.000 1.971 198 L HA -0.025 4.315 4.340 0.000 0.000 0.215 198 L C 2.167 179.038 176.870 0.000 0.000 1.072 198 L CA 2.568 57.418 54.840 0.017 0.000 0.758 198 L CB -1.390 40.654 42.059 -0.025 0.000 0.889 198 L HN 0.344 nan 8.230 nan 0.000 0.433 199 G N -1.783 107.035 108.800 0.030 0.000 2.513 199 G HA2 -0.424 3.536 3.960 0.000 0.000 0.219 199 G HA3 -0.424 3.536 3.960 0.000 0.000 0.219 199 G C 1.628 176.675 174.900 0.245 0.000 1.160 199 G CA 1.234 46.377 45.100 0.071 0.000 0.767 199 G HN 0.578 nan 8.290 nan 0.000 0.571 200 Y N 1.799 122.246 120.300 0.244 0.000 2.181 200 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 200 Y C 2.444 178.345 175.900 0.002 0.000 1.146 200 Y CA 2.095 60.252 58.100 0.094 0.000 1.164 200 Y CB -0.098 38.381 38.460 0.031 0.000 0.982 200 Y HN 0.195 nan 8.280 nan 0.000 0.515 201 D N -0.153 120.235 120.400 -0.021 0.000 2.117 201 D HA -0.127 4.513 4.640 0.000 0.000 0.198 201 D C 2.255 178.438 176.300 -0.195 0.000 0.982 201 D CA 1.315 55.247 54.000 -0.114 0.000 0.828 201 D CB -0.249 40.558 40.800 0.011 0.000 0.967 201 D HN 0.377 nan 8.370 nan 0.000 0.464 202 R N -0.131 120.241 120.500 -0.214 0.000 2.083 202 R HA -0.103 4.237 4.340 0.000 0.000 0.237 202 R C 2.241 178.395 176.300 -0.245 0.000 1.137 202 R CA 1.255 57.160 56.100 -0.324 0.000 0.951 202 R CB -0.279 29.588 30.300 -0.722 0.000 0.851 202 R HN 0.120 nan 8.270 nan 0.000 0.434 203 M N 0.161 119.621 119.600 -0.233 0.000 2.175 203 M HA -0.031 4.449 4.480 0.000 0.000 0.264 203 M C 2.029 178.168 176.300 -0.268 0.000 1.063 203 M CA 1.710 56.894 55.300 -0.194 0.000 1.119 203 M CB -0.004 32.514 32.600 -0.138 0.000 1.377 203 M HN 0.180 nan 8.290 nan 0.000 0.415 204 A N -0.496 122.061 122.820 -0.439 0.000 1.968 204 A HA 0.171 4.491 4.320 0.000 0.000 0.217 204 A C 2.296 179.755 177.584 -0.210 0.000 1.169 204 A CA 1.420 53.213 52.037 -0.407 0.000 0.638 204 A CB -1.177 17.441 19.000 -0.637 0.000 0.812 204 A HN 0.582 nan 8.150 nan 0.000 0.446 205 A N 0.441 123.160 122.820 -0.168 0.000 1.883 205 A HA -0.131 4.189 4.320 0.000 0.000 0.217 205 A C 2.089 179.641 177.584 -0.053 0.000 1.186 205 A CA 1.602 53.591 52.037 -0.080 0.000 0.624 205 A CB -0.650 18.322 19.000 -0.046 0.000 0.822 205 A HN 0.498 nan 8.150 nan 0.000 0.444 206 I N -0.984 119.555 120.570 -0.053 0.000 2.127 206 I HA -0.284 3.886 4.170 0.000 0.000 0.241 206 I C 2.685 178.765 176.117 -0.062 0.000 1.075 206 I CA 1.912 63.190 61.300 -0.036 0.000 1.334 206 I CB -0.310 37.675 38.000 -0.025 0.000 1.040 206 I HN 0.312 nan 8.210 nan 0.000 0.405 207 R N 1.419 121.866 120.500 -0.088 0.000 2.096 207 R HA -0.186 4.154 4.340 0.000 0.000 0.235 207 R C 1.726 177.986 176.300 -0.066 0.000 1.127 207 R CA 1.807 57.856 56.100 -0.085 0.000 0.968 207 R CB -0.684 29.554 30.300 -0.102 0.000 0.861 207 R HN 0.310 nan 8.270 nan 0.000 0.440 208 D N -0.056 120.305 120.400 -0.064 0.000 2.117 208 D HA -0.090 4.550 4.640 0.000 0.000 0.197 208 D C 1.659 177.939 176.300 -0.034 0.000 0.987 208 D CA 1.732 55.705 54.000 -0.045 0.000 0.829 208 D CB -0.314 40.461 40.800 -0.043 0.000 0.961 208 D HN 0.383 nan 8.370 nan 0.000 0.460 209 A N 0.638 123.438 122.820 -0.032 0.000 1.873 209 A HA -0.110 4.210 4.320 0.000 0.000 0.215 209 A C 2.387 179.954 177.584 -0.028 0.000 1.186 209 A CA 1.982 54.006 52.037 -0.023 0.000 0.616 209 A CB -0.618 18.375 19.000 -0.013 0.000 0.823 209 A HN 0.231 nan 8.150 nan 0.000 0.442 210 V N -3.527 116.363 119.914 -0.040 0.000 3.235 210 V HA 0.500 4.620 4.120 0.000 0.000 0.259 210 V C 1.276 177.342 176.094 -0.047 0.000 1.133 210 V CA 0.486 62.758 62.300 -0.046 0.000 1.128 210 V CB -1.437 30.348 31.823 -0.063 0.000 0.757 210 V HN 1.756 nan 8.190 nan 0.000 0.469 211 G N 1.217 109.990 108.800 -0.045 0.000 2.760 211 G HA2 -0.154 3.806 3.960 0.000 0.000 0.246 211 G HA3 -0.154 3.806 3.960 0.000 0.000 0.246 211 G C -1.271 173.599 174.900 -0.049 0.000 1.359 211 G CA -0.060 45.015 45.100 -0.042 0.000 0.861 211 G HN 0.363 nan 8.290 nan 0.000 0.541 212 P HA 0.122 nan 4.420 nan 0.000 0.225 212 P C 0.538 177.807 177.300 -0.052 0.000 1.156 212 P CA 1.460 64.535 63.100 -0.042 0.000 0.787 212 P CB 0.186 31.869 31.700 -0.030 0.000 0.802 213 D N -0.543 119.824 120.400 -0.055 0.000 2.363 213 D HA 0.110 4.750 4.640 0.000 0.000 0.214 213 D C 0.121 176.366 176.300 -0.091 0.000 1.093 213 D CA 0.087 54.049 54.000 -0.063 0.000 0.837 213 D CB 0.692 41.464 40.800 -0.046 0.000 0.948 213 D HN 0.031 nan 8.370 nan 0.000 0.507 214 V N 1.627 121.479 119.914 -0.103 0.000 2.398 214 V HA 0.151 4.271 4.120 0.000 0.000 0.286 214 V C 0.217 176.195 176.094 -0.192 0.000 1.026 214 V CA -0.873 61.343 62.300 -0.139 0.000 0.868 214 V CB 2.251 34.007 31.823 -0.112 0.000 0.982 214 V HN -0.082 nan 8.190 nan 0.000 0.443 215 D N 4.251 124.469 120.400 -0.303 0.000 2.302 215 D HA 0.460 5.100 4.640 0.000 0.000 0.248 215 D C -0.354 175.738 176.300 -0.347 0.000 1.094 215 D CA 0.196 53.933 54.000 -0.437 0.000 0.897 215 D CB 1.949 42.148 40.800 -1.003 0.000 1.200 215 D HN 0.322 nan 8.370 nan 0.000 0.429 216 I N 2.856 123.277 120.570 -0.250 0.000 2.418 216 I HA 0.298 4.468 4.170 0.000 0.000 0.287 216 I C -0.088 175.905 176.117 -0.207 0.000 1.008 216 I CA -0.666 60.507 61.300 -0.212 0.000 1.104 216 I CB 1.547 39.463 38.000 -0.140 0.000 1.264 216 I HN 0.071 nan 8.210 nan 0.000 0.438 217 I N 5.539 125.916 120.570 -0.322 0.000 2.331 217 I HA 0.462 4.632 4.170 0.000 0.000 0.292 217 I C 0.469 176.487 176.117 -0.165 0.000 0.998 217 I CA -0.333 60.747 61.300 -0.366 0.000 1.267 217 I CB 1.613 39.182 38.000 -0.718 0.000 1.386 217 I HN 0.591 nan 8.210 nan 0.000 0.476 218 A N 5.405 128.219 122.820 -0.010 0.000 2.252 218 A HA 0.515 4.835 4.320 0.000 0.000 0.309 218 A C -0.310 177.375 177.584 0.169 0.000 1.285 218 A CA -0.378 51.747 52.037 0.147 0.000 0.900 218 A CB 0.493 19.661 19.000 0.280 0.000 1.157 218 A HN 0.722 nan 8.150 nan 0.000 0.536 219 E N 2.746 122.988 120.200 0.070 0.000 2.179 219 E HA 0.550 4.900 4.350 0.000 0.000 0.275 219 E C 0.042 176.594 176.600 -0.079 0.000 0.945 219 E CA -0.471 55.888 56.400 -0.069 0.000 0.792 219 E CB 0.819 30.425 29.700 -0.158 0.000 1.125 219 E HN 0.460 nan 8.360 nan 0.000 0.397 220 M N 2.105 121.588 119.600 -0.196 0.000 2.338 220 M HA 0.157 4.637 4.480 0.000 0.000 0.276 220 M C -0.015 176.115 176.300 -0.285 0.000 1.057 220 M CA 0.244 55.448 55.300 -0.160 0.000 1.079 220 M CB -1.071 31.420 32.600 -0.182 0.000 1.547 220 M HN 0.886 nan 8.290 nan 0.000 0.549 221 H N 0.553 119.388 119.070 -0.391 0.000 3.179 221 H HA -0.169 4.387 4.556 -0.000 0.000 0.250 221 H C 0.825 175.789 175.328 -0.606 0.000 1.142 221 H CA 0.833 56.489 56.048 -0.654 0.000 1.165 221 H CB -1.551 27.327 29.762 -1.473 0.000 1.253 221 H HN 0.561 nan 8.280 nan 0.000 0.325 222 A N -1.066 121.599 122.820 -0.259 0.000 2.822 222 A HA -0.281 4.039 4.320 0.000 0.000 0.287 222 A C 1.156 178.763 177.584 0.038 0.000 1.479 222 A CA 1.456 53.429 52.037 -0.107 0.000 0.779 222 A CB -2.263 16.699 19.000 -0.063 0.000 1.022 222 A HN 0.438 nan 8.150 nan 0.000 0.532 223 F N 0.599 120.555 119.950 0.009 0.000 2.416 223 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 223 F C 1.991 177.761 175.800 -0.050 0.000 1.099 223 F CA 1.227 59.203 58.000 -0.039 0.000 1.427 223 F CB -0.934 38.005 39.000 -0.103 0.000 1.079 223 F HN 0.522 nan 8.300 nan 0.000 0.536 224 T N -0.695 113.929 114.554 0.117 0.000 2.849 224 T HA 0.383 4.733 4.350 0.000 0.000 0.284 224 T C -0.099 174.629 174.700 0.046 0.000 1.004 224 T CA -0.811 61.325 62.100 0.059 0.000 1.021 224 T CB 1.692 70.585 68.868 0.042 0.000 1.013 224 T HN 0.108 nan 8.240 nan 0.000 0.527 225 D N -0.393 120.032 120.400 0.042 0.000 2.588 225 D HA 0.285 4.925 4.640 0.000 0.000 0.268 225 D C 1.233 177.557 176.300 0.040 0.000 1.176 225 D CA -0.738 53.283 54.000 0.035 0.000 1.080 225 D CB -0.181 40.637 40.800 0.031 0.000 1.186 225 D HN 0.400 nan 8.370 nan 0.000 0.619 226 T N -0.421 114.155 114.554 0.037 0.000 2.665 226 T HA -0.143 4.207 4.350 0.000 0.000 0.268 226 T C 1.769 176.504 174.700 0.058 0.000 1.035 226 T CA 2.617 64.744 62.100 0.045 0.000 1.151 226 T CB -0.672 68.217 68.868 0.035 0.000 0.862 226 T HN 0.536 nan 8.240 nan 0.000 0.438 227 T N 2.291 116.875 114.554 0.049 0.000 2.674 227 T HA -0.127 4.223 4.350 0.000 0.000 0.265 227 T C 2.528 177.271 174.700 0.072 0.000 1.039 227 T CA 1.725 63.856 62.100 0.052 0.000 1.150 227 T CB -0.531 68.359 68.868 0.037 0.000 0.864 227 T HN 0.617 nan 8.240 nan 0.000 0.427 228 S N 2.032 117.777 115.700 0.074 0.000 2.402 228 S HA 0.102 4.572 4.470 0.000 0.000 0.229 228 S C 2.438 177.138 174.600 0.167 0.000 1.021 228 S CA 0.769 59.028 58.200 0.099 0.000 0.974 228 S CB -0.625 62.615 63.200 0.066 0.000 0.800 228 S HN 0.503 nan 8.310 nan 0.000 0.484 229 A N 2.093 125.010 122.820 0.161 0.000 1.902 229 A HA 0.077 4.397 4.320 0.000 0.000 0.217 229 A C 2.189 179.971 177.584 0.330 0.000 1.181 229 A CA 1.418 53.609 52.037 0.258 0.000 0.623 229 A CB -0.819 18.258 19.000 0.127 0.000 0.818 229 A HN 0.555 nan 8.150 nan 0.000 0.443 230 I N -0.898 119.791 120.570 0.199 0.000 2.252 230 I HA -0.290 3.880 4.170 0.000 0.000 0.245 230 I C 2.799 178.983 176.117 0.112 0.000 1.102 230 I CA 1.678 63.066 61.300 0.146 0.000 1.385 230 I CB -0.328 37.726 38.000 0.090 0.000 1.064 230 I HN 0.492 nan 8.210 nan 0.000 0.414 231 Q N 0.389 120.263 119.800 0.123 0.000 2.030 231 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 231 Q C 2.280 178.357 176.000 0.129 0.000 0.986 231 Q CA 2.069 57.932 55.803 0.101 0.000 0.843 231 Q CB -0.145 28.657 28.738 0.106 0.000 0.904 231 Q HN 0.419 nan 8.270 nan 0.000 0.420 232 F N 0.155 120.136 119.950 0.052 0.000 2.113 232 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 232 F C 1.971 177.748 175.800 -0.038 0.000 1.103 232 F CA 1.748 59.777 58.000 0.048 0.000 1.248 232 F CB -0.781 38.293 39.000 0.124 0.000 0.999 232 F HN 0.131 nan 8.300 nan 0.000 0.475 233 G N 0.136 108.866 108.800 -0.117 0.000 2.440 233 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 233 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 233 G C 1.838 176.518 174.900 -0.366 0.000 1.154 233 G CA 0.700 45.494 45.100 -0.509 0.000 0.767 233 G HN 0.328 nan 8.290 nan 0.000 0.552 234 R N -0.484 119.900 120.500 -0.193 0.000 2.148 234 R HA 0.134 4.474 4.340 0.000 0.000 0.227 234 R C 2.662 178.848 176.300 -0.191 0.000 1.103 234 R CA 0.962 56.969 56.100 -0.154 0.000 0.983 234 R CB -0.297 29.952 30.300 -0.084 0.000 0.874 234 R HN 0.372 nan 8.270 nan 0.000 0.451 235 M N 0.532 119.988 119.600 -0.241 0.000 2.175 235 M HA -0.095 4.385 4.480 0.000 0.000 0.264 235 M C 2.232 178.397 176.300 -0.224 0.000 1.063 235 M CA 1.629 56.762 55.300 -0.278 0.000 1.119 235 M CB -0.172 32.266 32.600 -0.270 0.000 1.377 235 M HN 0.212 nan 8.290 nan 0.000 0.415 236 I N -3.374 116.987 120.570 -0.347 0.000 3.860 236 I HA 0.088 4.258 4.170 0.000 0.000 0.319 236 I C 1.476 177.466 176.117 -0.212 0.000 1.279 236 I CA 0.270 61.408 61.300 -0.271 0.000 1.220 236 I CB -0.389 37.288 38.000 -0.538 0.000 1.027 236 I HN 0.166 nan 8.210 nan 0.000 0.428 237 E N 2.519 122.590 120.200 -0.216 0.000 2.108 237 E HA -0.306 4.044 4.350 0.000 0.000 0.203 237 E C 1.955 178.500 176.600 -0.091 0.000 1.022 237 E CA 2.381 58.690 56.400 -0.152 0.000 0.823 237 E CB -0.170 29.453 29.700 -0.127 0.000 0.744 237 E HN 0.800 nan 8.360 nan 0.000 0.456 238 E N 0.618 120.782 120.200 -0.060 0.000 2.418 238 E HA -0.146 4.204 4.350 0.000 0.000 0.197 238 E C 1.717 178.302 176.600 -0.024 0.000 1.026 238 E CA 0.475 56.857 56.400 -0.029 0.000 0.862 238 E CB -0.128 29.569 29.700 -0.006 0.000 0.799 238 E HN 0.334 nan 8.360 nan 0.000 0.518 239 L N 0.727 121.926 121.223 -0.041 0.000 2.599 239 L HA 0.172 4.512 4.340 0.000 0.000 0.230 239 L C 1.065 177.898 176.870 -0.062 0.000 1.141 239 L CA 0.399 55.202 54.840 -0.063 0.000 0.877 239 L CB -0.369 41.625 42.059 -0.108 0.000 1.009 239 L HN 0.355 nan 8.230 nan 0.000 0.447 240 G N 1.575 110.344 108.800 -0.051 0.000 2.368 240 G HA2 -0.219 3.741 3.960 0.000 0.000 0.290 240 G HA3 -0.219 3.741 3.960 0.000 0.000 0.290 240 G C -0.019 174.868 174.900 -0.022 0.000 1.098 240 G CA -0.498 44.585 45.100 -0.030 0.000 1.073 240 G HN 0.119 nan 8.290 nan 0.000 0.511 241 I N 0.615 121.161 120.570 -0.039 0.000 2.496 241 I HA 0.227 4.397 4.170 0.000 0.000 0.285 241 I C 1.637 177.786 176.117 0.053 0.000 1.080 241 I CA -0.636 60.647 61.300 -0.029 0.000 1.404 241 I CB 0.402 38.347 38.000 -0.092 0.000 1.403 241 I HN 0.159 nan 8.210 nan 0.000 0.539 242 F N 7.943 127.803 119.950 -0.150 0.000 2.060 242 F HA -0.113 4.414 4.527 -0.000 0.000 0.295 242 F C 0.550 176.349 175.800 -0.002 0.000 1.120 242 F CA 1.117 59.035 58.000 -0.136 0.000 1.205 242 F CB 0.036 38.853 39.000 -0.306 0.000 0.986 242 F HN 0.519 nan 8.300 nan 0.000 0.470 243 Y N -4.069 116.236 120.300 0.007 0.000 2.705 243 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 243 Y C -1.844 174.114 175.900 0.096 0.000 1.221 243 Y CA -2.429 55.652 58.100 -0.031 0.000 1.059 243 Y CB 0.287 38.664 38.460 -0.138 0.000 1.298 243 Y HN -0.107 nan 8.280 nan 0.000 0.459 244 Y N 1.967 122.372 120.300 0.175 0.000 2.345 244 Y HA 0.453 5.003 4.550 0.000 0.000 0.331 244 Y C -0.723 175.242 175.900 0.108 0.000 0.959 244 Y CA -1.894 56.263 58.100 0.094 0.000 1.204 244 Y CB 1.334 39.831 38.460 0.062 0.000 1.135 244 Y HN 0.846 nan 8.280 nan 0.000 0.477 245 E N 4.682 124.902 120.200 0.034 0.000 2.175 245 E HA 0.243 4.593 4.350 0.000 0.000 0.278 245 E C -0.544 175.929 176.600 -0.212 0.000 0.969 245 E CA -0.300 56.081 56.400 -0.031 0.000 0.796 245 E CB 0.594 30.326 29.700 0.053 0.000 1.104 245 E HN 0.755 nan 8.360 nan 0.000 0.395 246 E N 3.242 123.322 120.200 -0.200 0.000 2.183 246 E HA -0.173 4.177 4.350 0.000 0.000 0.196 246 E C -1.777 174.653 176.600 -0.283 0.000 1.364 246 E CA 0.129 56.394 56.400 -0.225 0.000 0.700 246 E CB -0.441 29.142 29.700 -0.194 0.000 1.106 246 E HN 0.575 nan 8.360 nan 0.000 0.347 247 P HA -0.087 nan 4.420 nan 0.000 0.220 247 P C 0.633 177.832 177.300 -0.169 0.000 1.148 247 P CA 1.027 63.883 63.100 -0.407 0.000 0.803 247 P CB 0.422 31.829 31.700 -0.488 0.000 0.782 248 V N -0.370 119.471 119.914 -0.123 0.000 3.178 248 V HA 0.371 4.491 4.120 0.000 0.000 0.302 248 V C -0.253 175.809 176.094 -0.053 0.000 1.262 248 V CA -1.484 60.784 62.300 -0.052 0.000 1.030 248 V CB 2.227 34.043 31.823 -0.011 0.000 1.074 248 V HN -0.028 nan 8.190 nan 0.000 0.438 249 M N 5.391 124.977 119.600 -0.023 0.000 2.232 249 M HA 0.461 4.941 4.480 0.000 0.000 0.321 249 M C -1.765 174.533 176.300 -0.002 0.000 1.101 249 M CA -0.578 54.706 55.300 -0.026 0.000 1.181 249 M CB 0.376 32.976 32.600 0.001 0.000 1.432 249 M HN 0.449 nan 8.290 nan 0.000 0.457 250 P HA 0.142 nan 4.420 nan 0.000 0.255 250 P C 1.261 178.647 177.300 0.143 0.000 1.248 250 P CA 0.487 63.655 63.100 0.113 0.000 0.807 250 P CB 0.068 31.714 31.700 -0.089 0.000 1.150 251 L N -0.709 120.542 121.223 0.047 0.000 2.083 251 L HA -0.079 4.261 4.340 0.000 0.000 0.209 251 L C 1.111 177.985 176.870 0.006 0.000 1.083 251 L CA 1.109 55.961 54.840 0.021 0.000 0.752 251 L CB -0.646 41.420 42.059 0.011 0.000 0.899 251 L HN 0.089 nan 8.230 nan 0.000 0.433 252 N N -0.398 118.305 118.700 0.006 0.000 2.564 252 N HA 0.193 4.933 4.740 0.000 0.000 0.248 252 N C -2.064 173.414 175.510 -0.055 0.000 0.986 252 N CA -2.172 50.858 53.050 -0.033 0.000 0.921 252 N CB 1.560 40.035 38.487 -0.021 0.000 1.136 252 N HN -0.240 nan 8.380 nan 0.000 0.509 253 P HA -0.066 nan 4.420 nan 0.000 0.223 253 P C 0.733 177.903 177.300 -0.216 0.000 1.144 253 P CA 0.871 63.720 63.100 -0.418 0.000 0.783 253 P CB 0.312 31.469 31.700 -0.905 0.000 0.771 254 A N -0.645 122.096 122.820 -0.133 0.000 2.015 254 A HA -0.192 4.128 4.320 0.000 0.000 0.219 254 A C 2.129 179.698 177.584 -0.024 0.000 1.163 254 A CA 1.182 53.174 52.037 -0.075 0.000 0.646 254 A CB -0.773 18.191 19.000 -0.060 0.000 0.806 254 A HN 0.097 nan 8.150 nan 0.000 0.448 255 Q N -1.173 118.625 119.800 -0.004 0.000 2.079 255 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 255 Q C 1.983 178.010 176.000 0.045 0.000 0.974 255 Q CA 1.647 57.463 55.803 0.022 0.000 0.840 255 Q CB -0.640 28.113 28.738 0.025 0.000 0.898 255 Q HN 0.654 nan 8.270 nan 0.000 0.430 256 M N 1.175 120.825 119.600 0.083 0.000 2.108 256 M HA -0.198 4.282 4.480 0.000 0.000 0.261 256 M C 1.898 178.249 176.300 0.084 0.000 1.066 256 M CA 1.593 56.962 55.300 0.116 0.000 1.107 256 M CB -0.183 32.586 32.600 0.282 0.000 1.356 256 M HN -0.058 nan 8.290 nan 0.000 0.406 257 K N -0.163 120.270 120.400 0.054 0.000 2.063 257 K HA -0.212 4.108 4.320 0.000 0.000 0.208 257 K C 2.016 178.634 176.600 0.030 0.000 1.048 257 K CA 1.928 58.233 56.287 0.030 0.000 0.928 257 K CB -0.569 31.927 32.500 -0.007 0.000 0.713 257 K HN 0.489 nan 8.250 nan 0.000 0.442 258 Q N -0.075 119.741 119.800 0.027 0.000 2.084 258 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 258 Q C 1.799 177.826 176.000 0.045 0.000 0.978 258 Q CA 1.825 57.646 55.803 0.029 0.000 0.844 258 Q CB -0.212 28.541 28.738 0.024 0.000 0.898 258 Q HN 0.157 nan 8.270 nan 0.000 0.426 259 V N 0.762 120.712 119.914 0.060 0.000 2.295 259 V HA -0.266 3.854 4.120 0.000 0.000 0.246 259 V C 2.331 178.480 176.094 0.092 0.000 1.049 259 V CA 1.763 64.116 62.300 0.089 0.000 1.024 259 V CB -1.418 30.464 31.823 0.099 0.000 0.648 259 V HN 0.532 nan 8.190 nan 0.000 0.447 260 A N 0.047 122.913 122.820 0.077 0.000 1.908 260 A HA -0.283 4.037 4.320 0.000 0.000 0.218 260 A C 1.972 179.584 177.584 0.048 0.000 1.181 260 A CA 2.195 54.272 52.037 0.067 0.000 0.627 260 A CB -0.664 18.370 19.000 0.057 0.000 0.818 260 A HN 0.548 nan 8.150 nan 0.000 0.445 261 D N -0.466 119.957 120.400 0.038 0.000 2.144 261 D HA -0.077 4.563 4.640 0.000 0.000 0.200 261 D C 1.634 177.948 176.300 0.023 0.000 0.978 261 D CA 1.104 55.119 54.000 0.026 0.000 0.833 261 D CB -0.036 40.776 40.800 0.020 0.000 0.961 261 D HN 0.276 nan 8.370 nan 0.000 0.470 262 K N -0.187 120.232 120.400 0.032 0.000 2.354 262 K HA 0.194 4.514 4.320 0.000 0.000 0.194 262 K C 0.043 176.655 176.600 0.020 0.000 1.045 262 K CA 0.042 56.344 56.287 0.024 0.000 1.026 262 K CB 1.343 33.861 32.500 0.031 0.000 0.866 262 K HN -0.004 nan 8.250 nan 0.000 0.530 263 V N 3.027 122.961 119.914 0.034 0.000 2.448 263 V HA 0.234 4.354 4.120 0.000 0.000 0.295 263 V C -0.185 175.911 176.094 0.003 0.000 1.025 263 V CA -0.870 61.437 62.300 0.012 0.000 0.859 263 V CB 1.664 33.523 31.823 0.059 0.000 0.988 263 V HN 0.100 nan 8.190 nan 0.000 0.431 264 N N 5.202 123.885 118.700 -0.030 0.000 3.052 264 N HA 0.408 5.148 4.740 0.000 0.000 0.302 264 N C -0.593 174.896 175.510 -0.035 0.000 1.332 264 N CA 0.206 53.241 53.050 -0.024 0.000 1.129 264 N CB 0.290 38.759 38.487 -0.029 0.000 1.436 264 N HN 0.580 nan 8.380 nan 0.000 0.536 265 I N 0.371 120.927 120.570 -0.023 0.000 2.608 265 I HA 0.353 4.523 4.170 0.000 0.000 0.295 265 I C -2.283 173.864 176.117 0.050 0.000 1.049 265 I CA -2.442 58.852 61.300 -0.010 0.000 1.063 265 I CB 2.436 40.398 38.000 -0.062 0.000 1.248 265 I HN -0.198 nan 8.210 nan 0.000 0.424 266 P HA 0.136 nan 4.420 nan 0.000 0.264 266 P C -0.848 176.510 177.300 0.096 0.000 1.193 266 P CA 0.117 63.240 63.100 0.039 0.000 0.763 266 P CB 0.305 31.994 31.700 -0.017 0.000 0.810 267 L N 2.192 123.453 121.223 0.064 0.000 2.375 267 L HA 0.671 5.011 4.340 0.000 0.000 0.271 267 L C 0.593 177.438 176.870 -0.042 0.000 1.107 267 L CA -0.667 54.210 54.840 0.061 0.000 0.806 267 L CB 1.042 43.128 42.059 0.044 0.000 1.146 267 L HN 0.361 nan 8.230 nan 0.000 0.447 268 A N 2.103 124.894 122.820 -0.047 0.000 2.401 268 A HA 0.965 5.285 4.320 0.000 0.000 0.310 268 A C -0.817 176.695 177.584 -0.120 0.000 1.075 268 A CA -0.233 51.719 52.037 -0.142 0.000 0.746 268 A CB 1.927 20.787 19.000 -0.233 0.000 1.277 268 A HN 0.865 nan 8.150 nan 0.000 0.425 269 A N -0.337 122.395 122.820 -0.147 0.000 2.586 269 A HA 0.856 5.176 4.320 0.000 0.000 0.290 269 A C 0.181 177.682 177.584 -0.138 0.000 1.086 269 A CA 0.123 52.047 52.037 -0.188 0.000 0.665 269 A CB 0.531 19.330 19.000 -0.335 0.000 1.279 269 A HN 2.549 nan 8.150 nan 0.000 0.423 270 G N -0.605 108.102 108.800 -0.156 0.000 3.509 270 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 270 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 270 G C 0.670 175.557 174.900 -0.021 0.000 0.951 270 G CA 0.937 46.015 45.100 -0.037 0.000 0.844 270 G HN 1.202 nan 8.290 nan 0.000 0.568 271 E N 0.600 120.754 120.200 -0.077 0.000 2.265 271 E HA -0.044 4.306 4.350 0.000 0.000 0.196 271 E C 1.723 178.282 176.600 -0.069 0.000 0.996 271 E CA 0.618 56.938 56.400 -0.134 0.000 0.832 271 E CB -0.090 29.295 29.700 -0.524 0.000 0.756 271 E HN 0.424 nan 8.360 nan 0.000 0.491 272 R N 0.471 120.844 120.500 -0.211 0.000 2.652 272 R HA 0.409 4.749 4.340 0.000 0.000 0.372 272 R C -0.411 175.331 176.300 -0.929 0.000 1.104 272 R CA -0.178 55.708 56.100 -0.356 0.000 1.072 272 R CB 0.632 30.837 30.300 -0.158 0.000 1.367 272 R HN 0.141 nan 8.270 nan 0.000 0.577 273 I N 0.922 120.935 120.570 -0.930 0.000 2.436 273 I HA 0.337 4.507 4.170 0.000 0.000 0.289 273 I C -1.083 174.599 176.117 -0.726 0.000 1.010 273 I CA -1.105 59.578 61.300 -1.029 0.000 1.098 273 I CB 1.443 38.749 38.000 -1.157 0.000 1.266 273 I HN -0.062 nan 8.210 nan 0.000 0.434 274 Y N 4.581 124.806 120.300 -0.124 0.000 2.376 274 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 274 Y C -0.634 175.402 175.900 0.226 0.000 0.965 274 Y CA -1.185 56.906 58.100 -0.015 0.000 1.078 274 Y CB 0.989 39.209 38.460 -0.400 0.000 1.193 274 Y HN 0.466 nan 8.280 nan 0.000 0.452 275 W N 0.294 121.970 121.300 0.627 0.000 3.078 275 W HA -0.220 4.440 4.660 0.000 0.000 0.320 275 W C 1.180 178.023 176.519 0.540 0.000 0.239 275 W CA -1.346 56.374 57.345 0.626 0.000 0.459 275 W CB -0.420 29.549 29.460 0.848 0.000 2.859 275 W HN 0.736 nan 8.180 nan 0.000 0.416 276 R N -0.330 120.506 120.500 0.560 0.000 2.103 276 R HA -0.198 4.142 4.340 0.000 0.000 0.242 276 R C 2.122 178.569 176.300 0.245 0.000 1.142 276 R CA 2.675 58.884 56.100 0.182 0.000 0.960 276 R CB -0.367 29.756 30.300 -0.295 0.000 0.858 276 R HN 0.491 nan 8.270 nan 0.000 0.439 277 W N -0.366 121.156 121.300 0.371 0.000 2.342 277 W HA -0.085 4.575 4.660 -0.000 0.000 0.297 277 W C 2.176 178.821 176.519 0.211 0.000 1.213 277 W CA 1.183 58.696 57.345 0.280 0.000 1.251 277 W CB -0.648 29.008 29.460 0.326 0.000 1.136 277 W HN 0.322 nan 8.180 nan 0.000 0.526 278 G N -1.132 107.943 108.800 0.459 0.000 2.421 278 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 278 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 278 G C 1.132 176.091 174.900 0.100 0.000 1.143 278 G CA 0.500 45.706 45.100 0.176 0.000 0.784 278 G HN 0.226 nan 8.290 nan 0.000 0.541 279 Y N 0.209 120.640 120.300 0.219 0.000 2.337 279 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 279 Y C 2.817 178.811 175.900 0.156 0.000 1.123 279 Y CA 0.943 59.160 58.100 0.195 0.000 1.201 279 Y CB -0.127 38.387 38.460 0.089 0.000 1.011 279 Y HN 0.033 nan 8.280 nan 0.000 0.545 280 R N 0.842 121.464 120.500 0.203 0.000 2.162 280 R HA -0.226 4.114 4.340 0.000 0.000 0.245 280 R C -0.812 175.461 176.300 -0.045 0.000 1.129 280 R CA 2.449 58.577 56.100 0.045 0.000 0.940 280 R CB -1.571 28.749 30.300 0.033 0.000 0.875 280 R HN 0.236 nan 8.270 nan 0.000 0.437 281 P HA -0.131 nan 4.420 nan 0.000 0.219 281 P C 1.038 178.117 177.300 -0.367 0.000 1.150 281 P CA 1.354 64.294 63.100 -0.266 0.000 0.814 281 P CB -0.245 31.207 31.700 -0.414 0.000 0.787 282 F N -0.412 119.480 119.950 -0.097 0.000 2.325 282 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 282 F C 2.502 178.221 175.800 -0.135 0.000 1.090 282 F CA 0.868 58.810 58.000 -0.097 0.000 1.392 282 F CB -1.148 37.801 39.000 -0.085 0.000 1.053 282 F HN -0.228 nan 8.300 nan 0.000 0.521 283 L N -0.518 120.662 121.223 -0.072 0.000 2.095 283 L HA -0.101 4.239 4.340 0.000 0.000 0.204 283 L C 2.242 178.809 176.870 -0.505 0.000 1.080 283 L CA 1.208 55.792 54.840 -0.427 0.000 0.759 283 L CB -0.624 40.971 42.059 -0.772 0.000 0.914 283 L HN 0.087 nan 8.230 nan 0.000 0.439 284 E N 0.680 120.678 120.200 -0.337 0.000 2.150 284 E HA -0.189 4.161 4.350 0.000 0.000 0.193 284 E C 1.477 178.024 176.600 -0.088 0.000 0.985 284 E CA 1.267 57.566 56.400 -0.169 0.000 0.814 284 E CB -0.129 29.508 29.700 -0.105 0.000 0.752 284 E HN 0.548 nan 8.360 nan 0.000 0.466 285 N N -0.208 118.428 118.700 -0.107 0.000 2.353 285 N HA -0.005 4.735 4.740 0.000 0.000 0.185 285 N C 1.122 176.617 175.510 -0.024 0.000 1.098 285 N CA 0.937 53.944 53.050 -0.071 0.000 0.872 285 N CB 0.501 38.918 38.487 -0.117 0.000 0.970 285 N HN 0.126 nan 8.380 nan 0.000 0.467 286 G N -0.069 108.723 108.800 -0.012 0.000 2.160 286 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 286 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 286 G C 0.960 175.884 174.900 0.040 0.000 1.008 286 G CA 0.929 46.045 45.100 0.025 0.000 0.724 286 G HN 0.715 nan 8.290 nan 0.000 0.514 287 S N -1.194 114.543 115.700 0.062 0.000 2.414 287 S HA 0.343 4.813 4.470 0.000 0.000 0.227 287 S C 1.131 175.778 174.600 0.079 0.000 1.022 287 S CA 0.557 58.810 58.200 0.088 0.000 0.958 287 S CB 0.210 63.496 63.200 0.143 0.000 0.797 287 S HN 0.544 nan 8.310 nan 0.000 0.493 288 L N 1.495 122.766 121.223 0.081 0.000 2.325 288 L HA 0.444 4.784 4.340 0.000 0.000 0.279 288 L C 0.714 177.583 176.870 -0.001 0.000 1.054 288 L CA -0.504 54.350 54.840 0.023 0.000 0.804 288 L CB 1.812 43.875 42.059 0.008 0.000 1.200 288 L HN 0.127 nan 8.230 nan 0.000 0.436 289 S N 1.058 116.729 115.700 -0.048 0.000 2.499 289 S HA 0.159 4.629 4.470 0.000 0.000 0.225 289 S C 0.271 174.789 174.600 -0.138 0.000 1.050 289 S CA 0.005 58.162 58.200 -0.073 0.000 0.928 289 S CB 0.722 63.872 63.200 -0.084 0.000 0.803 289 S HN 0.338 nan 8.310 nan 0.000 0.506 290 V N 3.615 123.394 119.914 -0.225 0.000 2.540 290 V HA 0.531 4.651 4.120 0.000 0.000 0.302 290 V C -0.540 175.423 176.094 -0.218 0.000 1.035 290 V CA -1.005 61.098 62.300 -0.328 0.000 0.873 290 V CB 1.531 32.895 31.823 -0.766 0.000 0.992 290 V HN 0.395 nan 8.190 nan 0.000 0.428 291 I N 2.096 122.587 120.570 -0.132 0.000 2.525 291 I HA 0.660 4.830 4.170 0.000 0.000 0.301 291 I C -0.198 175.907 176.117 -0.021 0.000 0.992 291 I CA -0.338 60.938 61.300 -0.038 0.000 1.162 291 I CB 1.678 39.659 38.000 -0.031 0.000 1.332 291 I HN 0.621 nan 8.210 nan 0.000 0.458 292 Q N 4.725 124.566 119.800 0.068 0.000 2.506 292 Q HA 0.360 4.700 4.340 0.000 0.000 0.380 292 Q C -2.549 173.568 176.000 0.195 0.000 0.867 292 Q CA -1.740 54.134 55.803 0.119 0.000 1.093 292 Q CB 0.746 29.562 28.738 0.130 0.000 1.388 292 Q HN 0.529 nan 8.270 nan 0.000 0.400 293 P HA -0.059 nan 4.420 nan 0.000 0.271 293 P C -0.545 176.909 177.300 0.257 0.000 1.216 293 P CA 0.151 63.398 63.100 0.245 0.000 0.776 293 P CB 0.991 32.766 31.700 0.125 0.000 0.881 294 D N 2.594 123.183 120.400 0.315 0.000 2.280 294 D HA 0.137 4.777 4.640 0.000 0.000 0.243 294 D C 1.348 177.814 176.300 0.277 0.000 1.129 294 D CA -0.465 53.744 54.000 0.349 0.000 0.848 294 D CB 0.776 41.859 40.800 0.473 0.000 1.107 294 D HN 0.202 nan 8.370 nan 0.000 0.471 295 I N 2.410 123.109 120.570 0.216 0.000 2.454 295 I HA -0.264 3.906 4.170 0.000 0.000 0.254 295 I C 2.115 178.353 176.117 0.201 0.000 1.156 295 I CA 0.696 62.104 61.300 0.180 0.000 1.433 295 I CB 0.106 38.173 38.000 0.113 0.000 1.082 295 I HN 0.472 nan 8.210 nan 0.000 0.432 296 C N -0.376 119.048 119.300 0.205 0.000 2.594 296 C HA 0.061 4.521 4.460 0.000 0.000 0.265 296 C C 2.465 177.557 174.990 0.171 0.000 1.351 296 C CA 0.629 59.755 59.018 0.179 0.000 1.744 296 C CB -0.932 26.906 27.740 0.163 0.000 1.890 296 C HN 0.495 nan 8.230 nan 0.000 0.551 297 T N -1.638 113.045 114.554 0.215 0.000 3.026 297 T HA 0.020 4.370 4.350 0.000 0.000 0.245 297 T C 1.173 176.023 174.700 0.249 0.000 1.004 297 T CA 0.592 62.800 62.100 0.179 0.000 1.069 297 T CB -0.065 68.922 68.868 0.199 0.000 1.005 297 T HN 0.467 nan 8.240 nan 0.000 0.472 298 C N 1.829 121.360 119.300 0.385 0.000 2.780 298 C HA 0.694 5.154 4.460 0.000 0.000 0.287 298 C C 1.951 177.351 174.990 0.684 0.000 1.288 298 C CA -0.227 59.125 59.018 0.557 0.000 1.713 298 C CB -0.978 27.094 27.740 0.553 0.000 1.955 298 C HN 0.830 nan 8.230 nan 0.000 0.613 299 G N -0.532 108.638 108.800 0.616 0.000 2.902 299 G HA2 0.408 4.368 3.960 0.000 0.000 0.215 299 G HA3 0.408 4.368 3.960 0.000 0.000 0.215 299 G C 0.379 175.630 174.900 0.585 0.000 0.976 299 G CA 0.175 45.745 45.100 0.783 0.000 0.794 299 G HN 1.373 nan 8.290 nan 0.000 0.557 300 G N -0.479 108.544 108.800 0.372 0.000 2.660 300 G HA2 -0.021 3.939 3.960 0.000 0.000 0.247 300 G HA3 -0.021 3.939 3.960 0.000 0.000 0.247 300 G C 0.841 175.810 174.900 0.115 0.000 1.328 300 G CA -0.060 45.195 45.100 0.259 0.000 0.884 300 G HN 0.869 nan 8.290 nan 0.000 0.531 301 I N 0.563 121.124 120.570 -0.015 0.000 2.252 301 I HA -0.124 4.046 4.170 0.000 0.000 0.245 301 I C 3.062 178.997 176.117 -0.303 0.000 1.102 301 I CA 2.184 63.292 61.300 -0.320 0.000 1.385 301 I CB -0.571 36.926 38.000 -0.839 0.000 1.064 301 I HN 0.682 nan 8.210 nan 0.000 0.414 302 T N -0.189 114.341 114.554 -0.040 0.000 2.684 302 T HA -0.246 4.104 4.350 0.000 0.000 0.267 302 T C 1.823 176.389 174.700 -0.224 0.000 1.036 302 T CA 1.838 63.952 62.100 0.023 0.000 1.148 302 T CB -0.194 68.752 68.868 0.130 0.000 0.863 302 T HN 0.296 nan 8.240 nan 0.000 0.436 303 E N 0.400 120.422 120.200 -0.296 0.000 2.086 303 E HA 0.004 4.354 4.350 0.000 0.000 0.190 303 E C 2.124 178.672 176.600 -0.087 0.000 0.975 303 E CA 0.383 56.594 56.400 -0.315 0.000 0.813 303 E CB -0.323 29.232 29.700 -0.243 0.000 0.768 303 E HN 0.211 nan 8.360 nan 0.000 0.457 304 V N 1.051 120.956 119.914 -0.015 0.000 2.407 304 V HA -0.219 3.901 4.120 0.000 0.000 0.248 304 V C 2.290 178.335 176.094 -0.081 0.000 1.055 304 V CA 1.855 64.147 62.300 -0.013 0.000 1.049 304 V CB -0.517 31.329 31.823 0.038 0.000 0.662 304 V HN 0.200 nan 8.190 nan 0.000 0.455 305 K N 1.032 121.359 120.400 -0.122 0.000 2.074 305 K HA -0.213 4.107 4.320 0.000 0.000 0.209 305 K C 2.036 178.577 176.600 -0.098 0.000 1.048 305 K CA 1.768 57.982 56.287 -0.122 0.000 0.926 305 K CB -0.337 32.068 32.500 -0.158 0.000 0.713 305 K HN 0.444 nan 8.250 nan 0.000 0.444 306 K N -0.050 120.283 120.400 -0.111 0.000 2.057 306 K HA -0.066 4.254 4.320 0.000 0.000 0.207 306 K C 2.175 178.719 176.600 -0.094 0.000 1.049 306 K CA 1.661 57.883 56.287 -0.107 0.000 0.931 306 K CB -0.275 32.130 32.500 -0.158 0.000 0.714 306 K HN 0.144 nan 8.250 nan 0.000 0.440 307 I N 1.094 121.603 120.570 -0.103 0.000 2.118 307 I HA -0.407 3.763 4.170 0.000 0.000 0.241 307 I C 2.442 178.472 176.117 -0.146 0.000 1.070 307 I CA 1.213 62.421 61.300 -0.153 0.000 1.327 307 I CB -0.516 37.325 38.000 -0.264 0.000 1.034 307 I HN 0.269 nan 8.210 nan 0.000 0.405 308 C N 0.545 119.776 119.300 -0.116 0.000 2.425 308 C HA -0.151 4.309 4.460 0.000 0.000 0.277 308 C C 2.421 177.398 174.990 -0.023 0.000 1.280 308 C CA 0.648 59.621 59.018 -0.074 0.000 1.744 308 C CB -1.099 26.605 27.740 -0.061 0.000 1.989 308 C HN 0.535 nan 8.230 nan 0.000 0.491 309 D N 0.255 120.641 120.400 -0.023 0.000 2.117 309 D HA -0.128 4.512 4.640 0.000 0.000 0.198 309 D C 2.013 178.353 176.300 0.067 0.000 0.982 309 D CA 1.016 55.026 54.000 0.017 0.000 0.828 309 D CB -0.525 40.270 40.800 -0.007 0.000 0.967 309 D HN 0.481 nan 8.370 nan 0.000 0.464 310 M N 0.597 120.223 119.600 0.042 0.000 2.132 310 M HA -0.112 4.368 4.480 0.000 0.000 0.263 310 M C 1.984 178.402 176.300 0.197 0.000 1.065 310 M CA 1.485 56.843 55.300 0.096 0.000 1.122 310 M CB 0.100 32.731 32.600 0.053 0.000 1.365 310 M HN -0.006 nan 8.290 nan 0.000 0.411 311 A N -1.169 121.731 122.820 0.134 0.000 2.019 311 A HA -0.244 4.076 4.320 0.000 0.000 0.219 311 A C 1.755 179.476 177.584 0.229 0.000 1.164 311 A CA 1.976 54.118 52.037 0.176 0.000 0.644 311 A CB -1.134 17.893 19.000 0.044 0.000 0.805 311 A HN 0.722 nan 8.150 nan 0.000 0.449 312 H N 0.069 119.176 119.070 0.062 0.000 2.421 312 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 312 H C 1.751 177.077 175.328 -0.003 0.000 1.087 312 H CA 1.681 57.745 56.048 0.026 0.000 1.330 312 H CB -0.284 29.482 29.762 0.007 0.000 1.388 312 H HN 0.163 nan 8.280 nan 0.000 0.526 313 V N -0.269 119.616 119.914 -0.048 0.000 2.568 313 V HA -0.262 3.858 4.120 0.000 0.000 0.253 313 V C 1.052 176.885 176.094 -0.436 0.000 1.072 313 V CA 1.775 63.894 62.300 -0.301 0.000 1.084 313 V CB -0.752 30.838 31.823 -0.389 0.000 0.676 313 V HN 0.491 nan 8.190 nan 0.000 0.469 314 Y N -1.111 119.162 120.300 -0.044 0.000 2.636 314 Y HA 0.345 4.895 4.550 -0.000 0.000 0.260 314 Y C 0.620 176.501 175.900 -0.032 0.000 1.177 314 Y CA -0.783 57.300 58.100 -0.028 0.000 1.209 314 Y CB 0.037 38.499 38.460 0.003 0.000 1.166 314 Y HN 0.209 nan 8.280 nan 0.000 0.531 315 D N 0.514 120.932 120.400 0.029 0.000 2.772 315 D HA -0.168 4.472 4.640 0.000 0.000 0.233 315 D C -0.603 175.731 176.300 0.058 0.000 1.143 315 D CA 0.662 54.668 54.000 0.010 0.000 0.700 315 D CB -0.545 40.249 40.800 -0.010 0.000 1.076 315 D HN 0.160 nan 8.370 nan 0.000 0.430 316 K N 0.086 120.543 120.400 0.095 0.000 2.118 316 K HA 0.605 4.925 4.320 0.000 0.000 0.267 316 K C 0.936 177.563 176.600 0.046 0.000 0.991 316 K CA -0.430 55.887 56.287 0.050 0.000 0.916 316 K CB 1.105 33.630 32.500 0.042 0.000 1.041 316 K HN 0.240 nan 8.250 nan 0.000 0.455 317 T N -2.625 111.913 114.554 -0.026 0.000 2.949 317 T HA 0.628 4.978 4.350 0.000 0.000 0.287 317 T C -0.128 174.521 174.700 -0.085 0.000 1.034 317 T CA -0.859 61.216 62.100 -0.041 0.000 1.018 317 T CB 1.301 70.123 68.868 -0.077 0.000 1.135 317 T HN 0.153 nan 8.240 nan 0.000 0.532 318 V N 1.880 121.758 119.914 -0.061 0.000 2.531 318 V HA 0.512 4.632 4.120 0.000 0.000 0.301 318 V C -0.483 175.605 176.094 -0.010 0.000 1.034 318 V CA -0.762 61.524 62.300 -0.022 0.000 0.865 318 V CB 1.505 33.356 31.823 0.046 0.000 0.995 318 V HN 0.989 nan 8.190 nan 0.000 0.424 319 Q N 4.959 124.763 119.800 0.007 0.000 2.401 319 Q HA 0.361 4.701 4.340 0.000 0.000 0.260 319 Q C -0.843 175.242 176.000 0.141 0.000 1.034 319 Q CA -0.750 55.117 55.803 0.107 0.000 0.737 319 Q CB 1.372 30.215 28.738 0.175 0.000 1.227 319 Q HN 0.628 nan 8.270 nan 0.000 0.488 320 I N 4.135 124.801 120.570 0.161 0.000 2.826 320 I HA -0.113 4.057 4.170 0.000 0.000 0.295 320 I C 0.886 177.073 176.117 0.117 0.000 1.213 320 I CA 0.582 61.961 61.300 0.132 0.000 1.436 320 I CB -0.209 37.858 38.000 0.112 0.000 1.348 320 I HN 0.597 nan 8.210 nan 0.000 0.570 321 H N 6.902 126.039 119.070 0.111 0.000 2.899 321 H HA 0.285 4.841 4.556 -0.000 0.000 0.303 321 H C -1.303 174.115 175.328 0.150 0.000 1.042 321 H CA -0.172 55.963 56.048 0.145 0.000 1.479 321 H CB 0.901 30.777 29.762 0.191 0.000 1.493 321 H HN 0.293 nan 8.280 nan 0.000 0.534 322 V N 6.460 126.130 119.914 -0.408 0.000 2.409 322 V HA 0.128 4.248 4.120 0.000 0.000 0.290 322 V C -0.260 175.768 176.094 -0.109 0.000 1.017 322 V CA -0.677 61.515 62.300 -0.180 0.000 0.841 322 V CB 1.192 32.952 31.823 -0.104 0.000 1.003 322 V HN 0.881 nan 8.190 nan 0.000 0.426 323 C N 4.669 123.989 119.300 0.033 0.000 3.493 323 C HA 0.799 5.259 4.460 0.000 0.000 0.228 323 C C 0.745 176.058 174.990 0.537 0.000 1.227 323 C CA 0.408 59.565 59.018 0.233 0.000 1.291 323 C CB -0.797 26.986 27.740 0.073 0.000 1.820 323 C HN 1.086 nan 8.230 nan 0.000 0.547 324 G N 1.101 110.232 108.800 0.551 0.000 3.100 324 G HA2 0.706 4.666 3.960 0.000 0.000 0.174 324 G HA3 0.706 4.666 3.960 0.000 0.000 0.174 324 G C 0.136 175.442 174.900 0.676 0.000 1.136 324 G CA 0.335 45.755 45.100 0.534 0.000 0.881 324 G HN 0.804 nan 8.290 nan 0.000 0.616 325 G N -0.660 108.410 108.800 0.450 0.000 2.537 325 G HA2 0.517 4.477 3.960 0.000 0.000 0.297 325 G HA3 0.517 4.477 3.960 0.000 0.000 0.297 325 G C -1.502 173.585 174.900 0.312 0.000 1.310 325 G CA -0.710 44.648 45.100 0.429 0.000 1.027 325 G HN 0.272 nan 8.290 nan 0.000 0.505 326 P HA -0.087 nan 4.420 nan 0.000 0.218 326 P C 1.838 179.265 177.300 0.213 0.000 1.146 326 P CA 0.805 64.042 63.100 0.228 0.000 0.813 326 P CB 0.143 31.966 31.700 0.204 0.000 0.778 327 I N -1.364 119.326 120.570 0.201 0.000 2.202 327 I HA -0.236 3.934 4.170 0.000 0.000 0.242 327 I C 2.463 178.683 176.117 0.173 0.000 1.091 327 I CA 1.440 62.852 61.300 0.186 0.000 1.368 327 I CB -0.737 37.375 38.000 0.186 0.000 1.058 327 I HN -0.002 nan 8.210 nan 0.000 0.410 328 S N 0.124 115.933 115.700 0.181 0.000 2.365 328 S HA -0.234 4.236 4.470 0.000 0.000 0.225 328 S C 2.087 176.773 174.600 0.143 0.000 1.039 328 S CA 2.395 60.698 58.200 0.171 0.000 1.033 328 S CB -0.314 63.008 63.200 0.202 0.000 0.887 328 S HN 0.439 nan 8.310 nan 0.000 0.447 329 T N 2.014 116.655 114.554 0.144 0.000 2.684 329 T HA -0.067 4.283 4.350 0.000 0.000 0.267 329 T C 2.028 176.718 174.700 -0.017 0.000 1.036 329 T CA 1.401 63.549 62.100 0.080 0.000 1.148 329 T CB -0.773 68.142 68.868 0.079 0.000 0.863 329 T HN 0.524 nan 8.240 nan 0.000 0.436 330 A N 1.538 124.376 122.820 0.029 0.000 1.873 330 A HA -0.140 4.180 4.320 0.000 0.000 0.218 330 A C 2.690 180.322 177.584 0.080 0.000 1.193 330 A CA 2.432 54.464 52.037 -0.007 0.000 0.629 330 A CB -1.246 17.825 19.000 0.118 0.000 0.826 330 A HN 0.532 nan 8.150 nan 0.000 0.447 331 V N -2.536 117.458 119.914 0.134 0.000 2.453 331 V HA 0.037 4.157 4.120 0.000 0.000 0.247 331 V C 2.532 178.679 176.094 0.089 0.000 1.048 331 V CA 1.693 64.079 62.300 0.143 0.000 1.049 331 V CB -1.514 30.366 31.823 0.096 0.000 0.672 331 V HN 0.600 nan 8.190 nan 0.000 0.457 332 A N 1.254 124.117 122.820 0.072 0.000 1.892 332 A HA -0.147 4.173 4.320 0.000 0.000 0.218 332 A C 2.269 179.855 177.584 0.003 0.000 1.188 332 A CA 2.503 54.583 52.037 0.072 0.000 0.631 332 A CB -0.847 18.230 19.000 0.130 0.000 0.822 332 A HN 0.613 nan 8.150 nan 0.000 0.447 333 L N -1.478 119.665 121.223 -0.133 0.000 2.042 333 L HA -0.218 4.122 4.340 0.000 0.000 0.210 333 L C 2.697 179.375 176.870 -0.321 0.000 1.076 333 L CA 1.433 56.069 54.840 -0.339 0.000 0.749 333 L CB -0.905 40.820 42.059 -0.557 0.000 0.893 333 L HN 0.494 nan 8.230 nan 0.000 0.432 334 H N -0.948 118.041 119.070 -0.135 0.000 2.321 334 H HA -0.200 4.357 4.556 0.000 0.000 0.300 334 H C 2.243 177.528 175.328 -0.072 0.000 1.087 334 H CA 1.968 57.981 56.048 -0.058 0.000 1.319 334 H CB -0.101 29.649 29.762 -0.019 0.000 1.379 334 H HN 0.251 nan 8.280 nan 0.000 0.501 335 M N 1.268 120.886 119.600 0.030 0.000 2.086 335 M HA -0.119 4.361 4.480 0.000 0.000 0.261 335 M C 1.889 178.152 176.300 -0.062 0.000 1.067 335 M CA 1.637 56.921 55.300 -0.026 0.000 1.116 335 M CB -0.112 32.475 32.600 -0.023 0.000 1.348 335 M HN 0.133 nan 8.290 nan 0.000 0.407 336 E N -1.438 118.690 120.200 -0.119 0.000 2.338 336 E HA -0.125 4.225 4.350 0.000 0.000 0.197 336 E C 1.634 177.965 176.600 -0.449 0.000 1.007 336 E CA 1.418 57.637 56.400 -0.301 0.000 0.849 336 E CB -0.119 29.308 29.700 -0.454 0.000 0.774 336 E HN 0.553 nan 8.360 nan 0.000 0.506 337 T N 0.308 114.678 114.554 -0.305 0.000 2.851 337 T HA -0.022 4.328 4.350 0.000 0.000 0.262 337 T C 1.929 176.546 174.700 -0.138 0.000 1.043 337 T CA 1.036 62.968 62.100 -0.280 0.000 1.140 337 T CB 0.029 68.696 68.868 -0.334 0.000 0.872 337 T HN 0.224 nan 8.240 nan 0.000 0.446 338 A N 1.648 124.439 122.820 -0.049 0.000 1.903 338 A HA 0.293 4.613 4.320 0.000 0.000 0.213 338 A C 1.213 178.785 177.584 -0.021 0.000 1.185 338 A CA 0.079 52.122 52.037 0.009 0.000 0.628 338 A CB -0.675 18.351 19.000 0.044 0.000 0.830 338 A HN 0.669 nan 8.150 nan 0.000 0.446 339 I N -2.350 118.198 120.570 -0.036 0.000 2.634 339 I HA 0.221 4.391 4.170 0.000 0.000 0.284 339 I C -1.670 174.423 176.117 -0.040 0.000 1.124 339 I CA -1.698 59.576 61.300 -0.042 0.000 1.417 339 I CB 0.504 38.488 38.000 -0.026 0.000 1.396 339 I HN -0.055 nan 8.210 nan 0.000 0.571 340 P HA -0.133 nan 4.420 nan 0.000 0.219 340 P C 0.227 177.482 177.300 -0.075 0.000 1.150 340 P CA 1.226 64.254 63.100 -0.119 0.000 0.814 340 P CB -0.220 31.328 31.700 -0.254 0.000 0.787 341 N N -0.330 118.305 118.700 -0.108 0.000 2.558 341 N HA 0.034 4.774 4.740 0.000 0.000 0.281 341 N C -0.594 174.970 175.510 0.090 0.000 1.219 341 N CA -0.733 52.312 53.050 -0.008 0.000 0.942 341 N CB -0.918 37.566 38.487 -0.005 0.000 1.241 341 N HN 0.045 nan 8.380 nan 0.000 0.511 342 F N 0.462 120.407 119.950 -0.009 0.000 2.399 342 F HA 0.324 4.851 4.527 0.000 0.000 0.342 342 F C 1.011 176.849 175.800 0.065 0.000 1.106 342 F CA -0.640 57.376 58.000 0.027 0.000 1.196 342 F CB 1.485 40.503 39.000 0.029 0.000 1.163 342 F HN -0.127 nan 8.300 nan 0.000 0.547 343 V N 6.650 126.092 119.914 -0.787 0.000 2.735 343 V HA 0.436 4.556 4.120 0.000 0.000 0.234 343 V C -0.131 175.403 176.094 -0.934 0.000 1.121 343 V CA 0.661 62.574 62.300 -0.644 0.000 1.160 343 V CB 0.306 32.004 31.823 -0.209 0.000 0.908 343 V HN 0.736 nan 8.190 nan 0.000 0.495 344 I N -1.099 118.944 120.570 -0.878 0.000 2.984 344 I HA 0.411 4.581 4.170 0.000 0.000 0.303 344 I C -1.330 174.922 176.117 0.226 0.000 1.381 344 I CA -0.951 60.253 61.300 -0.160 0.000 0.988 344 I CB 2.239 40.418 38.000 0.299 0.000 1.307 344 I HN 0.495 nan 8.210 nan 0.000 0.460 345 H N 4.009 123.294 119.070 0.357 0.000 2.479 345 H HA 0.406 4.962 4.556 -0.000 0.000 0.335 345 H C -0.993 174.222 175.328 -0.187 0.000 1.142 345 H CA -0.378 55.812 56.048 0.236 0.000 1.234 345 H CB 1.529 31.466 29.762 0.292 0.000 1.503 345 H HN 0.522 nan 8.280 nan 0.000 0.510 346 E N 4.555 124.330 120.200 -0.709 0.000 2.146 346 E HA 0.277 4.627 4.350 0.000 0.000 0.282 346 E C -1.566 174.737 176.600 -0.494 0.000 0.989 346 E CA -0.945 54.872 56.400 -0.972 0.000 0.799 346 E CB 0.745 30.080 29.700 -0.608 0.000 1.088 346 E HN 0.459 nan 8.360 nan 0.000 0.397 347 L N 6.292 127.262 121.223 -0.422 0.000 2.319 347 L HA 0.326 4.666 4.340 0.000 0.000 0.281 347 L C -1.010 175.807 176.870 -0.088 0.000 1.005 347 L CA -0.482 54.321 54.840 -0.062 0.000 0.828 347 L CB 1.045 43.164 42.059 0.101 0.000 1.227 347 L HN 0.624 nan 8.230 nan 0.000 0.415 348 H N 3.692 122.754 119.070 -0.013 0.000 2.505 348 H HA 0.248 4.804 4.556 0.000 0.000 0.351 348 H C 0.496 175.749 175.328 -0.125 0.000 1.151 348 H CA -0.364 55.690 56.048 0.010 0.000 1.339 348 H CB 1.686 31.399 29.762 -0.081 0.000 1.483 348 H HN 0.637 nan 8.280 nan 0.000 0.558 349 R N 1.915 122.407 120.500 -0.014 0.000 2.091 349 R HA -0.179 4.161 4.340 0.000 0.000 0.238 349 R C 1.895 178.027 176.300 -0.281 0.000 1.136 349 R CA 1.760 57.587 56.100 -0.455 0.000 0.959 349 R CB -0.368 29.570 30.300 -0.604 0.000 0.856 349 R HN 0.714 nan 8.270 nan 0.000 0.437 350 Y N -1.188 119.012 120.300 -0.166 0.000 2.333 350 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 350 Y C 1.899 177.791 175.900 -0.014 0.000 1.144 350 Y CA 0.670 58.656 58.100 -0.189 0.000 1.228 350 Y CB -0.711 37.396 38.460 -0.587 0.000 0.985 350 Y HN 0.020 nan 8.280 nan 0.000 0.542 351 A N 1.203 123.511 122.820 -0.853 0.000 2.067 351 A HA 0.000 4.320 4.320 0.000 0.000 0.219 351 A C 2.070 179.603 177.584 -0.084 0.000 1.158 351 A CA 1.416 53.163 52.037 -0.483 0.000 0.661 351 A CB -0.957 17.785 19.000 -0.430 0.000 0.801 351 A HN 0.602 nan 8.150 nan 0.000 0.452 352 L N -0.630 120.541 121.223 -0.087 0.000 2.418 352 L HA 0.157 4.497 4.340 0.000 0.000 0.218 352 L C 0.442 177.309 176.870 -0.006 0.000 1.125 352 L CA -0.127 54.697 54.840 -0.027 0.000 0.835 352 L CB -0.301 41.715 42.059 -0.071 0.000 0.953 352 L HN 0.257 nan 8.230 nan 0.000 0.454 353 L N -0.481 120.759 121.223 0.028 0.000 2.421 353 L HA 0.146 4.486 4.340 0.000 0.000 0.263 353 L C 1.618 178.502 176.870 0.023 0.000 1.122 353 L CA -0.539 54.326 54.840 0.041 0.000 0.804 353 L CB 0.760 42.891 42.059 0.120 0.000 1.150 353 L HN 0.000 nan 8.230 nan 0.000 0.457 354 E N 1.661 121.837 120.200 -0.040 0.000 2.065 354 E HA -0.198 4.152 4.350 0.000 0.000 0.201 354 E C -0.644 175.865 176.600 -0.152 0.000 1.016 354 E CA 1.803 58.154 56.400 -0.082 0.000 0.818 354 E CB -1.202 28.443 29.700 -0.091 0.000 0.749 354 E HN 0.581 nan 8.360 nan 0.000 0.453 355 P HA -0.103 nan 4.420 nan 0.000 0.219 355 P C 1.047 178.113 177.300 -0.389 0.000 1.146 355 P CA 1.270 64.022 63.100 -0.581 0.000 0.808 355 P CB -0.025 30.868 31.700 -1.345 0.000 0.779 356 N N -0.964 117.687 118.700 -0.082 0.000 2.132 356 N HA -0.108 4.632 4.740 0.000 0.000 0.187 356 N C 1.644 177.251 175.510 0.163 0.000 1.038 356 N CA 2.073 55.292 53.050 0.282 0.000 0.846 356 N CB -0.833 37.949 38.487 0.492 0.000 1.012 356 N HN 0.055 nan 8.380 nan 0.000 0.429 357 T N -1.386 113.223 114.554 0.091 0.000 2.951 357 T HA -0.158 4.192 4.350 0.000 0.000 0.268 357 T C 1.649 176.362 174.700 0.021 0.000 1.073 357 T CA 1.184 63.323 62.100 0.065 0.000 1.134 357 T CB -0.512 68.379 68.868 0.039 0.000 0.884 357 T HN 0.500 nan 8.240 nan 0.000 0.479 358 Q N 1.854 121.649 119.800 -0.008 0.000 2.436 358 Q HA -0.088 4.252 4.340 0.000 0.000 0.209 358 Q C 2.048 178.037 176.000 -0.019 0.000 0.965 358 Q CA 1.528 57.312 55.803 -0.032 0.000 0.910 358 Q CB -0.928 27.778 28.738 -0.053 0.000 0.980 358 Q HN 0.703 nan 8.270 nan 0.000 0.491 359 T N -2.373 112.193 114.554 0.020 0.000 2.962 359 T HA 0.020 4.370 4.350 0.000 0.000 0.270 359 T C 0.908 175.616 174.700 0.013 0.000 1.088 359 T CA 0.454 62.578 62.100 0.039 0.000 1.127 359 T CB -0.260 68.671 68.868 0.106 0.000 0.883 359 T HN 0.296 nan 8.240 nan 0.000 0.493 360 C N 0.483 119.779 119.300 -0.006 0.000 2.719 360 C HA 0.552 5.012 4.460 0.000 0.000 0.327 360 C C 1.723 176.625 174.990 -0.147 0.000 1.238 360 C CA -1.135 57.852 59.018 -0.053 0.000 1.727 360 C CB 2.170 29.920 27.740 0.016 0.000 2.256 360 C HN 0.414 nan 8.230 nan 0.000 0.489 361 K N -0.284 119.951 120.400 -0.275 0.000 2.097 361 K HA -0.045 4.275 4.320 0.000 0.000 0.205 361 K C -0.584 175.618 176.600 -0.663 0.000 1.050 361 K CA 1.595 57.551 56.287 -0.553 0.000 0.938 361 K CB 0.053 32.031 32.500 -0.869 0.000 0.718 361 K HN 0.674 nan 8.250 nan 0.000 0.442 362 Y N -0.462 119.749 120.300 -0.148 0.000 2.446 362 Y HA 0.300 4.850 4.550 -0.000 0.000 0.345 362 Y C -0.411 175.243 175.900 -0.410 0.000 0.984 362 Y CA -1.544 56.371 58.100 -0.309 0.000 1.058 362 Y CB 1.346 39.564 38.460 -0.403 0.000 1.220 362 Y HN -0.161 nan 8.280 nan 0.000 0.455 363 N N 2.010 120.534 118.700 -0.293 0.000 2.558 363 N HA 0.237 4.977 4.740 0.000 0.000 0.242 363 N C -2.027 173.317 175.510 -0.276 0.000 0.979 363 N CA -0.702 52.224 53.050 -0.206 0.000 0.931 363 N CB 0.116 38.552 38.487 -0.085 0.000 1.122 363 N HN 0.437 nan 8.380 nan 0.000 0.508 364 Y N 3.329 123.711 120.300 0.136 0.000 2.353 364 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 364 Y C 0.170 176.201 175.900 0.219 0.000 0.972 364 Y CA -0.583 57.609 58.100 0.153 0.000 1.157 364 Y CB 0.954 39.493 38.460 0.132 0.000 1.157 364 Y HN 0.207 nan 8.280 nan 0.000 0.495 365 L N 6.214 127.589 121.223 0.253 0.000 2.362 365 L HA 0.611 4.951 4.340 0.000 0.000 0.271 365 L C -2.310 174.484 176.870 -0.126 0.000 1.002 365 L CA -2.283 52.613 54.840 0.094 0.000 0.818 365 L CB 2.390 44.468 42.059 0.032 0.000 1.298 365 L HN 0.399 nan 8.230 nan 0.000 0.420 366 P HA 0.241 nan 4.420 nan 0.000 0.277 366 P C -1.427 175.714 177.300 -0.266 0.000 1.240 366 P CA -0.522 62.187 63.100 -0.652 0.000 0.798 366 P CB 1.022 32.223 31.700 -0.831 0.000 0.979 367 K N 2.436 122.705 120.400 -0.219 0.000 2.545 367 K HA 0.214 4.534 4.320 0.000 0.000 0.252 367 K C -0.206 176.283 176.600 -0.185 0.000 0.948 367 K CA -0.529 55.663 56.287 -0.158 0.000 0.827 367 K CB 1.115 33.556 32.500 -0.099 0.000 1.128 367 K HN 0.457 nan 8.250 nan 0.000 0.429 368 N N 1.540 120.098 118.700 -0.237 0.000 2.754 368 N HA -0.206 4.534 4.740 0.000 0.000 0.248 368 N C 0.606 175.930 175.510 -0.309 0.000 1.093 368 N CA 1.309 54.203 53.050 -0.260 0.000 0.699 368 N CB -1.109 37.285 38.487 -0.154 0.000 1.016 368 N HN 1.093 nan 8.380 nan 0.000 0.552 369 G N -1.632 106.883 108.800 -0.475 0.000 2.159 369 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 369 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 369 G C -0.076 174.788 174.900 -0.060 0.000 0.977 369 G CA 0.722 45.632 45.100 -0.317 0.000 0.652 369 G HN 0.339 nan 8.290 nan 0.000 0.531 370 M N -0.474 119.058 119.600 -0.114 0.000 2.393 370 M HA 0.540 5.020 4.480 0.000 0.000 0.299 370 M C -0.685 175.549 176.300 -0.111 0.000 1.103 370 M CA -0.928 54.344 55.300 -0.048 0.000 0.910 370 M CB 1.835 34.412 32.600 -0.039 0.000 1.659 370 M HN 0.097 nan 8.290 nan 0.000 0.445 371 Y N 0.626 120.877 120.300 -0.081 0.000 2.453 371 Y HA 0.403 4.953 4.550 0.000 0.000 0.326 371 Y C 0.329 176.134 175.900 -0.159 0.000 1.186 371 Y CA -0.346 57.672 58.100 -0.136 0.000 1.200 371 Y CB 1.690 39.992 38.460 -0.263 0.000 1.247 371 Y HN 0.570 nan 8.280 nan 0.000 0.482 372 E N 0.673 120.915 120.200 0.069 0.000 2.244 372 E HA 0.378 4.728 4.350 0.000 0.000 0.266 372 E C -1.433 175.051 176.600 -0.193 0.000 0.914 372 E CA -1.116 55.237 56.400 -0.078 0.000 0.794 372 E CB 2.814 32.477 29.700 -0.061 0.000 1.210 372 E HN 0.286 nan 8.360 nan 0.000 0.414 373 V N 3.104 122.819 119.914 -0.332 0.000 2.715 373 V HA 0.145 4.265 4.120 0.000 0.000 0.299 373 V C -2.190 173.636 176.094 -0.447 0.000 1.054 373 V CA -1.622 60.372 62.300 -0.510 0.000 1.077 373 V CB 0.820 32.254 31.823 -0.649 0.000 0.972 373 V HN 0.541 nan 8.190 nan 0.000 0.484 374 P HA 0.153 nan 4.420 nan 0.000 0.268 374 P C -0.050 177.240 177.300 -0.016 0.000 1.208 374 P CA 0.114 62.951 63.100 -0.438 0.000 0.777 374 P CB 0.429 31.801 31.700 -0.547 0.000 0.875 375 E N 0.689 120.925 120.200 0.060 0.000 2.514 375 E HA 0.147 4.497 4.350 0.000 0.000 0.215 375 E C 0.621 177.280 176.600 0.099 0.000 0.946 375 E CA 0.015 56.505 56.400 0.150 0.000 1.038 375 E CB 0.177 29.944 29.700 0.113 0.000 1.069 375 E HN 0.392 nan 8.360 nan 0.000 0.503 376 L N 2.296 123.545 121.223 0.044 0.000 2.476 376 L HA 0.148 4.488 4.340 0.000 0.000 0.264 376 L C -2.046 174.838 176.870 0.024 0.000 1.224 376 L CA -1.682 53.158 54.840 0.000 0.000 0.821 376 L CB -0.402 41.596 42.059 -0.101 0.000 1.101 376 L HN -0.234 nan 8.230 nan 0.000 0.488 377 P HA 0.030 nan 4.420 nan 0.000 0.265 377 P C 0.391 177.692 177.300 0.002 0.000 1.187 377 P CA 1.048 64.157 63.100 0.014 0.000 0.766 377 P CB 0.453 32.170 31.700 0.029 0.000 0.820 378 G N 2.936 111.714 108.800 -0.036 0.000 2.552 378 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 378 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 378 G C 0.901 175.729 174.900 -0.119 0.000 1.234 378 G CA 0.205 45.274 45.100 -0.053 0.000 0.944 378 G HN 0.619 nan 8.290 nan 0.000 0.568 379 I N -0.811 119.728 120.570 -0.051 0.000 2.830 379 I HA 0.395 4.565 4.170 0.000 0.000 0.263 379 I C 1.910 178.106 176.117 0.132 0.000 1.230 379 I CA 1.347 62.614 61.300 -0.055 0.000 1.480 379 I CB -0.411 37.626 38.000 0.063 0.000 1.095 379 I HN 2.428 nan 8.210 nan 0.000 0.455 380 G N 1.013 109.881 108.800 0.113 0.000 2.160 380 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 380 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 380 G C -0.124 174.923 174.900 0.244 0.000 1.022 380 G CA 0.514 45.683 45.100 0.114 0.000 0.741 380 G HN 0.673 nan 8.290 nan 0.000 0.508 381 Q N -0.463 119.490 119.800 0.254 0.000 2.353 381 Q HA 0.697 5.037 4.340 0.000 0.000 0.275 381 Q C -0.980 175.035 176.000 0.025 0.000 1.029 381 Q CA -0.496 55.483 55.803 0.294 0.000 0.848 381 Q CB 1.520 30.433 28.738 0.292 0.000 1.390 381 Q HN 0.427 nan 8.270 nan 0.000 0.401 382 E N 2.047 122.154 120.200 -0.156 0.000 2.375 382 E HA 0.378 4.728 4.350 0.000 0.000 0.280 382 E C -0.892 175.402 176.600 -0.510 0.000 0.972 382 E CA -0.730 55.206 56.400 -0.772 0.000 0.782 382 E CB 1.678 30.927 29.700 -0.752 0.000 1.229 382 E HN 0.545 nan 8.360 nan 0.000 0.439 383 L N 1.822 122.731 121.223 -0.524 0.000 2.467 383 L HA 0.138 4.478 4.340 0.000 0.000 0.270 383 L C 1.035 177.822 176.870 -0.137 0.000 1.205 383 L CA 0.114 54.877 54.840 -0.129 0.000 0.828 383 L CB 0.120 42.248 42.059 0.115 0.000 1.101 383 L HN 0.675 nan 8.230 nan 0.000 0.479 384 T N -2.008 112.496 114.554 -0.082 0.000 2.868 384 T HA 0.080 4.430 4.350 0.000 0.000 0.292 384 T C 1.005 175.695 174.700 -0.017 0.000 1.028 384 T CA -0.838 61.214 62.100 -0.080 0.000 1.059 384 T CB 1.247 70.070 68.868 -0.076 0.000 0.991 384 T HN 0.515 nan 8.240 nan 0.000 0.531 385 E N 0.734 120.925 120.200 -0.015 0.000 2.118 385 E HA -0.195 4.155 4.350 0.000 0.000 0.195 385 E C 1.891 178.498 176.600 0.011 0.000 0.992 385 E CA 1.623 58.031 56.400 0.013 0.000 0.804 385 E CB -0.243 29.460 29.700 0.006 0.000 0.741 385 E HN 0.970 nan 8.360 nan 0.000 0.458 386 E N 0.101 120.298 120.200 -0.005 0.000 2.051 386 E HA -0.143 4.207 4.350 0.000 0.000 0.192 386 E C 1.886 178.489 176.600 0.005 0.000 0.991 386 E CA 1.691 58.089 56.400 -0.004 0.000 0.799 386 E CB 0.078 29.768 29.700 -0.016 0.000 0.748 386 E HN 0.094 nan 8.360 nan 0.000 0.449 387 T N 0.916 115.475 114.554 0.008 0.000 2.684 387 T HA -0.170 4.180 4.350 0.000 0.000 0.267 387 T C 1.849 176.572 174.700 0.038 0.000 1.036 387 T CA 1.666 63.780 62.100 0.023 0.000 1.148 387 T CB -0.150 68.736 68.868 0.029 0.000 0.863 387 T HN 0.231 nan 8.240 nan 0.000 0.436 388 M N 0.319 119.949 119.600 0.050 0.000 2.175 388 M HA -0.067 4.413 4.480 0.000 0.000 0.264 388 M C 2.389 178.712 176.300 0.038 0.000 1.063 388 M CA 1.430 56.767 55.300 0.062 0.000 1.119 388 M CB -0.339 32.316 32.600 0.092 0.000 1.377 388 M HN 0.076 nan 8.290 nan 0.000 0.415 389 K N 1.254 121.671 120.400 0.028 0.000 2.063 389 K HA -0.171 4.149 4.320 0.000 0.000 0.208 389 K C 1.599 178.207 176.600 0.014 0.000 1.048 389 K CA 1.434 57.732 56.287 0.018 0.000 0.928 389 K CB -0.012 32.495 32.500 0.012 0.000 0.713 389 K HN 0.373 nan 8.250 nan 0.000 0.442 390 K N -1.032 119.377 120.400 0.014 0.000 2.397 390 K HA 0.211 4.531 4.320 0.000 0.000 0.202 390 K C -0.491 176.118 176.600 0.015 0.000 1.022 390 K CA -0.113 56.181 56.287 0.012 0.000 1.141 390 K CB 1.022 33.527 32.500 0.008 0.000 0.857 390 K HN -0.206 nan 8.250 nan 0.000 0.514 391 S N 3.207 118.919 115.700 0.020 0.000 2.442 391 S HA 0.329 4.799 4.470 0.000 0.000 0.297 391 S C -2.540 172.067 174.600 0.013 0.000 1.131 391 S CA -1.340 56.872 58.200 0.021 0.000 1.092 391 S CB 1.247 64.466 63.200 0.031 0.000 0.998 391 S HN 0.113 nan 8.310 nan 0.000 0.478 392 P HA 0.133 nan 4.420 nan 0.000 0.261 392 P C -0.763 176.536 177.300 -0.003 0.000 1.183 392 P CA 0.190 63.291 63.100 0.001 0.000 0.761 392 P CB 0.243 31.942 31.700 -0.002 0.000 0.785 393 T N 4.254 118.805 114.554 -0.005 0.000 2.921 393 T HA 0.530 4.880 4.350 0.000 0.000 0.297 393 T C -0.016 174.675 174.700 -0.015 0.000 1.013 393 T CA -0.386 61.709 62.100 -0.009 0.000 0.990 393 T CB 0.763 69.628 68.868 -0.006 0.000 1.023 393 T HN 0.144 nan 8.240 nan 0.000 0.447 394 I N 2.477 123.034 120.570 -0.021 0.000 2.359 394 I HA 0.399 4.569 4.170 0.000 0.000 0.294 394 I C 0.206 176.306 176.117 -0.028 0.000 0.987 394 I CA -0.571 60.715 61.300 -0.024 0.000 1.225 394 I CB 1.698 39.682 38.000 -0.027 0.000 1.366 394 I HN 0.479 nan 8.210 nan 0.000 0.466 395 T N 5.637 120.175 114.554 -0.027 0.000 2.770 395 T HA 0.428 4.778 4.350 0.000 0.000 0.283 395 T C -0.215 174.467 174.700 -0.029 0.000 0.988 395 T CA -0.437 61.645 62.100 -0.030 0.000 0.957 395 T CB 1.557 70.409 68.868 -0.027 0.000 0.930 395 T HN 0.164 nan 8.240 nan 0.000 0.443 396 V N 5.807 125.701 119.914 -0.034 0.000 2.427 396 V HA 0.663 4.783 4.120 0.000 0.000 0.286 396 V C 0.209 176.285 176.094 -0.030 0.000 1.034 396 V CA -0.561 61.721 62.300 -0.031 0.000 0.893 396 V CB 1.032 32.835 31.823 -0.034 0.000 0.982 396 V HN 0.896 nan 8.190 nan 0.000 0.452 397 K N 0.000 120.385 120.400 -0.024 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 397 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543