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 2xii_1_B DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAAK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.603 176.600 0.005 0.000 1.382 35 E CA 0.000 56.406 56.400 0.009 0.000 0.976 35 E CB 0.000 29.705 29.700 0.009 0.000 0.812 36 I N 5.563 126.136 120.570 0.005 0.000 2.371 36 I HA 0.366 4.534 4.170 -0.004 0.000 0.290 36 I C -1.898 174.214 176.117 -0.008 0.000 1.028 36 I CA -2.021 59.279 61.300 0.001 0.000 1.345 36 I CB 0.989 38.993 38.000 0.006 0.000 1.407 36 I HN 0.396 nan 8.210 nan 0.000 0.501 37 P HA 0.281 nan 4.420 nan 0.000 0.271 37 P C -1.034 176.239 177.300 -0.045 0.000 1.220 37 P CA 0.038 63.119 63.100 -0.032 0.000 0.768 37 P CB 0.511 32.191 31.700 -0.034 0.000 0.848 38 L N 3.379 124.563 121.223 -0.065 0.000 2.408 38 L HA 0.375 4.712 4.340 -0.004 0.000 0.268 38 L C 1.102 177.864 176.870 -0.181 0.000 0.986 38 L CA -0.633 54.151 54.840 -0.094 0.000 0.820 38 L CB 2.459 44.492 42.059 -0.044 0.000 1.303 38 L HN 0.254 nan 8.230 nan 0.000 0.411 39 K N 1.373 121.554 120.400 -0.364 0.000 2.314 39 K HA 0.076 4.393 4.320 -0.004 0.000 0.198 39 K C -0.048 176.182 176.600 -0.617 0.000 1.045 39 K CA 1.031 56.941 56.287 -0.628 0.000 0.988 39 K CB 0.337 32.197 32.500 -1.067 0.000 0.783 39 K HN 0.419 nan 8.250 nan 0.000 0.484 40 Y N -0.496 119.813 120.300 0.014 0.000 2.715 40 Y HA 0.343 4.890 4.550 -0.004 0.000 0.255 40 Y C 0.822 176.701 175.900 -0.034 0.000 1.139 40 Y CA -1.038 57.061 58.100 -0.002 0.000 1.151 40 Y CB 0.360 38.840 38.460 0.034 0.000 1.201 40 Y HN -0.072 nan 8.280 nan 0.000 0.556 41 G N 0.432 109.252 108.800 0.033 0.000 2.574 41 G HA2 0.584 4.542 3.960 -0.004 0.000 0.248 41 G HA3 0.584 4.542 3.960 -0.004 0.000 0.248 41 G C -0.172 174.713 174.900 -0.026 0.000 1.422 41 G CA -0.350 44.753 45.100 0.004 0.000 1.051 41 G HN 0.332 nan 8.290 nan 0.000 0.560 42 A N -1.585 121.214 122.820 -0.034 0.000 2.425 42 A HA 0.488 4.805 4.320 -0.004 0.000 0.242 42 A C 1.238 178.798 177.584 -0.041 0.000 1.077 42 A CA 0.890 52.895 52.037 -0.053 0.000 0.781 42 A CB 0.712 19.685 19.000 -0.044 0.000 1.020 42 A HN 0.918 nan 8.150 nan 0.000 0.494 43 T N 0.483 115.006 114.554 -0.051 0.000 2.978 43 T HA 0.098 4.446 4.350 -0.004 0.000 0.248 43 T C 0.426 175.110 174.700 -0.027 0.000 1.018 43 T CA 0.123 62.198 62.100 -0.041 0.000 1.026 43 T CB -0.348 68.485 68.868 -0.057 0.000 1.032 43 T HN 0.609 nan 8.240 nan 0.000 0.485 44 N N 2.693 121.378 118.700 -0.024 0.000 2.498 44 N HA 0.341 5.078 4.740 -0.004 0.000 0.287 44 N C -0.860 174.665 175.510 0.024 0.000 1.097 44 N CA -0.178 52.872 53.050 0.000 0.000 0.973 44 N CB 1.587 40.076 38.487 0.003 0.000 1.153 44 N HN 0.396 nan 8.380 nan 0.000 0.472 45 E N 0.617 120.839 120.200 0.037 0.000 2.035 45 E HA 0.466 4.813 4.350 -0.004 0.000 0.271 45 E C 0.389 177.036 176.600 0.078 0.000 0.953 45 E CA -0.284 56.149 56.400 0.056 0.000 0.777 45 E CB 0.069 29.796 29.700 0.045 0.000 1.104 45 E HN 0.750 nan 8.360 nan 0.000 0.408 46 G N 3.439 112.305 108.800 0.111 0.000 2.693 46 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.226 46 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.226 46 G C -0.669 174.315 174.900 0.140 0.000 1.354 46 G CA -0.599 44.586 45.100 0.143 0.000 0.873 46 G HN 0.507 nan 8.290 nan 0.000 0.562 47 K N 0.458 120.949 120.400 0.152 0.000 2.326 47 K HA 0.318 4.636 4.320 -0.004 0.000 0.275 47 K C 1.050 177.707 176.600 0.095 0.000 1.018 47 K CA -0.272 56.103 56.287 0.146 0.000 0.962 47 K CB 0.615 33.210 32.500 0.158 0.000 0.953 47 K HN 0.501 nan 8.250 nan 0.000 0.475 48 R N 2.078 122.621 120.500 0.072 0.000 2.522 48 R HA -0.059 4.279 4.340 -0.004 0.000 0.284 48 R C 0.525 176.855 176.300 0.049 0.000 1.032 48 R CA 0.382 56.507 56.100 0.042 0.000 1.049 48 R CB 0.466 30.773 30.300 0.011 0.000 0.956 48 R HN 0.538 nan 8.270 nan 0.000 0.422 49 Q N 1.660 121.486 119.800 0.042 0.000 2.139 49 Q HA 0.019 4.357 4.340 -0.004 0.000 0.219 49 Q C -0.411 175.609 176.000 0.033 0.000 0.805 49 Q CA 0.039 55.869 55.803 0.045 0.000 1.024 49 Q CB 0.600 29.367 28.738 0.050 0.000 1.163 49 Q HN 0.715 nan 8.270 nan 0.000 0.485 50 D N 0.709 121.123 120.400 0.023 0.000 2.378 50 D HA -0.013 4.625 4.640 -0.004 0.000 0.238 50 D C -1.735 174.578 176.300 0.020 0.000 1.180 50 D CA -1.133 52.877 54.000 0.017 0.000 0.895 50 D CB 1.347 42.150 40.800 0.006 0.000 1.192 50 D HN -0.170 nan 8.370 nan 0.000 0.438 51 P HA -0.158 nan 4.420 nan 0.000 0.216 51 P C 1.281 178.596 177.300 0.024 0.000 1.150 51 P CA 2.075 65.188 63.100 0.022 0.000 0.843 51 P CB -0.079 31.631 31.700 0.016 0.000 0.787 52 A N -1.088 121.742 122.820 0.017 0.000 1.898 52 A HA -0.166 4.152 4.320 -0.004 0.000 0.216 52 A C 2.263 179.868 177.584 0.035 0.000 1.181 52 A CA 1.926 53.975 52.037 0.020 0.000 0.620 52 A CB -1.315 17.687 19.000 0.003 0.000 0.819 52 A HN 0.100 nan 8.150 nan 0.000 0.442 53 M N -0.170 119.440 119.600 0.016 0.000 2.175 53 M HA -0.146 4.332 4.480 -0.004 0.000 0.264 53 M C 2.143 178.493 176.300 0.082 0.000 1.063 53 M CA 1.636 56.946 55.300 0.016 0.000 1.119 53 M CB -0.485 32.107 32.600 -0.014 0.000 1.377 53 M HN 0.503 nan 8.290 nan 0.000 0.415 54 Q N -0.621 119.219 119.800 0.067 0.000 2.124 54 Q HA -0.244 4.094 4.340 -0.004 0.000 0.202 54 Q C 2.077 178.121 176.000 0.074 0.000 0.977 54 Q CA 1.581 57.428 55.803 0.073 0.000 0.850 54 Q CB -0.317 28.454 28.738 0.055 0.000 0.901 54 Q HN 0.339 nan 8.270 nan 0.000 0.429 55 K N 1.066 121.505 120.400 0.064 0.000 2.026 55 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 55 K C 1.624 178.245 176.600 0.034 0.000 1.048 55 K CA 1.227 57.539 56.287 0.041 0.000 0.929 55 K CB -0.672 31.847 32.500 0.031 0.000 0.713 55 K HN 0.165 nan 8.250 nan 0.000 0.439 56 F N 1.239 121.123 119.950 -0.109 0.000 2.091 56 F HA -0.229 4.296 4.527 -0.003 0.000 0.299 56 F C 2.403 178.082 175.800 -0.203 0.000 1.103 56 F CA 2.097 59.975 58.000 -0.204 0.000 1.228 56 F CB -0.180 38.693 39.000 -0.211 0.000 0.984 56 F HN 0.049 nan 8.300 nan 0.000 0.477 57 R N 0.295 120.916 120.500 0.201 0.000 2.062 57 R HA -0.140 4.198 4.340 -0.004 0.000 0.229 57 R C 1.817 178.132 176.300 0.026 0.000 1.128 57 R CA 1.911 58.082 56.100 0.119 0.000 0.960 57 R CB -0.582 29.813 30.300 0.159 0.000 0.855 57 R HN 0.228 nan 8.270 nan 0.000 0.432 58 D N 0.656 121.081 120.400 0.042 0.000 2.218 58 D HA -0.127 4.510 4.640 -0.004 0.000 0.204 58 D C 1.442 177.780 176.300 0.063 0.000 0.976 58 D CA 0.745 54.778 54.000 0.056 0.000 0.853 58 D CB -0.361 40.471 40.800 0.052 0.000 0.939 58 D HN 0.245 nan 8.370 nan 0.000 0.481 59 N N 0.700 119.399 118.700 -0.001 0.000 2.104 59 N HA -0.157 4.580 4.740 -0.004 0.000 0.190 59 N C 1.167 176.789 175.510 0.187 0.000 1.024 59 N CA 0.779 53.855 53.050 0.042 0.000 0.853 59 N CB 0.075 38.527 38.487 -0.058 0.000 1.008 59 N HN 0.046 nan 8.380 nan 0.000 0.424 60 R N -1.499 119.061 120.500 0.100 0.000 2.351 60 R HA -0.230 4.107 4.340 -0.004 0.000 0.152 60 R C 0.228 176.597 176.300 0.114 0.000 0.888 60 R CA 1.215 57.367 56.100 0.088 0.000 1.886 60 R CB -1.769 28.578 30.300 0.079 0.000 0.907 60 R HN 0.376 nan 8.270 nan 0.000 0.665 61 L N 1.050 122.361 121.223 0.145 0.000 2.287 61 L HA 0.700 5.037 4.340 -0.004 0.000 0.287 61 L C 0.303 177.002 176.870 -0.284 0.000 1.022 61 L CA 0.301 55.133 54.840 -0.012 0.000 0.814 61 L CB 1.599 43.687 42.059 0.048 0.000 1.217 61 L HN 0.343 nan 8.230 nan 0.000 0.420 62 G N 3.217 111.617 108.800 -0.667 0.000 2.600 62 G HA2 0.816 4.773 3.960 -0.004 0.000 0.303 62 G HA3 0.816 4.773 3.960 -0.004 0.000 0.303 62 G C -1.650 172.936 174.900 -0.524 0.000 1.253 62 G CA -0.373 44.010 45.100 -1.195 0.000 0.974 62 G HN 0.934 nan 8.290 nan 0.000 0.483 63 A N -0.197 122.371 122.820 -0.420 0.000 2.340 63 A HA 0.797 5.115 4.320 -0.004 0.000 0.331 63 A C -1.417 176.169 177.584 0.003 0.000 1.140 63 A CA -0.673 51.347 52.037 -0.029 0.000 0.801 63 A CB 1.090 20.133 19.000 0.071 0.000 1.234 63 A HN 0.618 nan 8.150 nan 0.000 0.469 64 F N 1.975 122.018 119.950 0.155 0.000 2.469 64 F HA 0.547 5.072 4.527 -0.004 0.000 0.332 64 F C -0.421 175.602 175.800 0.372 0.000 1.103 64 F CA -0.888 57.236 58.000 0.208 0.000 0.979 64 F CB 1.299 40.469 39.000 0.284 0.000 1.137 64 F HN 0.286 nan 8.300 nan 0.000 0.463 65 I N 5.106 126.099 120.570 0.705 0.000 2.382 65 I HA 0.170 4.338 4.170 -0.004 0.000 0.285 65 I C -0.924 175.496 176.117 0.506 0.000 1.007 65 I CA -0.611 61.047 61.300 0.595 0.000 1.142 65 I CB 1.184 39.529 38.000 0.575 0.000 1.289 65 I HN 0.542 nan 8.210 nan 0.000 0.453 66 H N 5.629 124.939 119.070 0.400 0.000 2.685 66 H HA 0.306 4.860 4.556 -0.004 0.000 0.286 66 H C -1.132 174.580 175.328 0.641 0.000 1.102 66 H CA -0.017 56.241 56.048 0.350 0.000 1.254 66 H CB 0.737 30.592 29.762 0.155 0.000 1.397 66 H HN 0.489 nan 8.280 nan 0.000 0.473 67 W N 3.404 124.971 121.300 0.444 0.000 2.781 67 W HA 0.606 5.264 4.660 -0.003 0.000 0.333 67 W C -0.483 176.110 176.519 0.123 0.000 1.047 67 W CA -0.708 56.857 57.345 0.366 0.000 1.236 67 W CB 1.700 31.422 29.460 0.435 0.000 1.394 67 W HN 0.688 nan 8.180 nan 0.000 0.466 68 G N 2.960 111.516 108.800 -0.406 0.000 2.548 68 G HA2 0.221 4.178 3.960 -0.004 0.000 0.301 68 G HA3 0.221 4.178 3.960 -0.004 0.000 0.301 68 G C -0.247 174.130 174.900 -0.872 0.000 1.349 68 G CA -0.772 43.822 45.100 -0.844 0.000 0.792 68 G HN 0.435 nan 8.290 nan 0.000 0.481 69 L N -0.091 120.677 121.223 -0.758 0.000 2.131 69 L HA -0.092 4.245 4.340 -0.004 0.000 0.210 69 L C 2.782 179.518 176.870 -0.223 0.000 1.092 69 L CA 1.635 56.134 54.840 -0.569 0.000 0.759 69 L CB -0.687 40.949 42.059 -0.704 0.000 0.903 69 L HN 0.733 nan 8.230 nan 0.000 0.435 70 Y N -0.613 119.861 120.300 0.291 0.000 2.283 70 Y HA -0.205 4.342 4.550 -0.004 0.000 0.285 70 Y C 2.456 178.570 175.900 0.356 0.000 1.176 70 Y CA 0.631 59.002 58.100 0.452 0.000 1.229 70 Y CB -1.406 37.332 38.460 0.463 0.000 0.975 70 Y HN 0.068 nan 8.280 nan 0.000 0.537 71 A N 0.846 123.877 122.820 0.351 0.000 2.070 71 A HA -0.053 4.265 4.320 -0.004 0.000 0.220 71 A C 2.169 179.917 177.584 0.272 0.000 1.159 71 A CA 1.578 53.877 52.037 0.437 0.000 0.656 71 A CB -1.022 18.238 19.000 0.434 0.000 0.800 71 A HN 0.608 nan 8.150 nan 0.000 0.453 72 I N 0.271 120.933 120.570 0.154 0.000 2.162 72 I HA -0.095 4.072 4.170 -0.004 0.000 0.238 72 I C -0.220 175.979 176.117 0.136 0.000 1.076 72 I CA 1.088 62.429 61.300 0.069 0.000 1.353 72 I CB -0.913 37.070 38.000 -0.029 0.000 1.063 72 I HN 0.228 nan 8.210 nan 0.000 0.408 73 P HA -0.018 nan 4.420 nan 0.000 0.225 73 P C 1.058 178.537 177.300 0.299 0.000 1.156 73 P CA 1.305 64.576 63.100 0.285 0.000 0.787 73 P CB -0.062 31.946 31.700 0.514 0.000 0.802 74 G N 0.121 109.136 108.800 0.359 0.000 2.341 74 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.292 74 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.292 74 G C 0.896 175.790 174.900 -0.011 0.000 1.021 74 G CA 0.580 45.874 45.100 0.324 0.000 0.905 74 G HN 0.714 nan 8.290 nan 0.000 0.508 75 G N -1.444 107.415 108.800 0.098 0.000 2.176 75 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.232 75 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.232 75 G C 0.001 175.049 174.900 0.246 0.000 0.986 75 G CA 1.011 46.106 45.100 -0.008 0.000 0.643 75 G HN 1.510 nan 8.290 nan 0.000 0.522 76 E N -0.290 120.094 120.200 0.308 0.000 2.187 76 E HA 0.557 4.904 4.350 -0.004 0.000 0.268 76 E C -1.053 175.868 176.600 0.536 0.000 0.896 76 E CA -1.289 55.342 56.400 0.384 0.000 0.766 76 E CB 1.108 30.936 29.700 0.214 0.000 1.142 76 E HN 0.254 nan 8.360 nan 0.000 0.408 77 W N 5.567 127.078 121.300 0.353 0.000 2.900 77 W HA 0.267 4.925 4.660 -0.004 0.000 0.336 77 W C -0.767 175.905 176.519 0.255 0.000 1.064 77 W CA -0.538 56.981 57.345 0.289 0.000 1.237 77 W CB 1.041 30.682 29.460 0.302 0.000 1.391 77 W HN 0.852 nan 8.180 nan 0.000 0.468 78 N N 3.474 122.060 118.700 -0.190 0.000 2.725 78 N HA -0.229 4.509 4.740 -0.004 0.000 0.251 78 N C 0.791 176.327 175.510 0.044 0.000 1.031 78 N CA 0.976 53.970 53.050 -0.092 0.000 0.720 78 N CB -1.111 37.388 38.487 0.021 0.000 0.930 78 N HN 0.904 nan 8.380 nan 0.000 0.543 79 G N -0.253 108.568 108.800 0.035 0.000 2.159 79 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.256 79 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.256 79 G C -0.059 174.878 174.900 0.061 0.000 0.977 79 G CA 0.885 46.010 45.100 0.042 0.000 0.652 79 G HN 0.610 nan 8.290 nan 0.000 0.531 80 K N 0.279 120.747 120.400 0.113 0.000 2.345 80 K HA 0.649 4.966 4.320 -0.004 0.000 0.255 80 K C -0.199 176.428 176.600 0.045 0.000 0.934 80 K CA -0.793 55.498 56.287 0.006 0.000 0.801 80 K CB 1.975 34.409 32.500 -0.110 0.000 1.137 80 K HN 0.026 nan 8.250 nan 0.000 0.424 81 V N 4.997 124.901 119.914 -0.017 0.000 2.465 81 V HA 0.287 4.404 4.120 -0.004 0.000 0.279 81 V C -0.868 175.227 176.094 0.002 0.000 1.045 81 V CA -0.496 61.868 62.300 0.108 0.000 0.938 81 V CB 0.542 32.445 31.823 0.133 0.000 0.986 81 V HN 0.643 nan 8.190 nan 0.000 0.467 82 Y N 2.071 122.513 120.300 0.237 0.000 2.360 82 Y HA 0.513 5.061 4.550 -0.004 0.000 0.337 82 Y C 1.355 177.386 175.900 0.217 0.000 1.039 82 Y CA -0.138 58.075 58.100 0.187 0.000 1.109 82 Y CB 1.931 40.542 38.460 0.253 0.000 1.201 82 Y HN 0.674 nan 8.280 nan 0.000 0.458 83 G N 1.742 110.623 108.800 0.136 0.000 2.511 83 G HA2 0.047 4.005 3.960 -0.004 0.000 0.217 83 G HA3 0.047 4.005 3.960 -0.004 0.000 0.217 83 G C 0.871 175.743 174.900 -0.047 0.000 1.133 83 G CA 0.364 45.477 45.100 0.020 0.000 0.792 83 G HN 0.889 nan 8.290 nan 0.000 0.539 84 G N 0.106 108.786 108.800 -0.201 0.000 2.732 84 G HA2 0.444 4.401 3.960 -0.004 0.000 0.244 84 G HA3 0.444 4.401 3.960 -0.004 0.000 0.244 84 G C 0.537 175.665 174.900 0.380 0.000 1.226 84 G CA 0.166 45.109 45.100 -0.262 0.000 0.860 84 G HN 0.648 nan 8.290 nan 0.000 0.583 85 A N 0.129 123.266 122.820 0.529 0.000 2.567 85 A HA 0.454 4.772 4.320 -0.004 0.000 0.240 85 A C 1.833 179.821 177.584 0.673 0.000 1.053 85 A CA 0.775 53.130 52.037 0.530 0.000 0.755 85 A CB 0.048 19.352 19.000 0.505 0.000 0.978 85 A HN 1.794 nan 8.150 nan 0.000 0.507 86 A N 2.075 125.209 122.820 0.523 0.000 1.940 86 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 86 A C 1.878 179.645 177.584 0.305 0.000 1.176 86 A CA 1.713 54.028 52.037 0.464 0.000 0.631 86 A CB -0.336 18.910 19.000 0.411 0.000 0.814 86 A HN 0.961 nan 8.150 nan 0.000 0.446 87 E N -1.538 118.708 120.200 0.078 0.000 2.478 87 E HA -0.172 4.175 4.350 -0.004 0.000 0.198 87 E C 0.730 177.257 176.600 -0.122 0.000 1.046 87 E CA 0.508 56.685 56.400 -0.372 0.000 0.870 87 E CB -0.380 28.639 29.700 -1.134 0.000 0.818 87 E HN 0.808 nan 8.360 nan 0.000 0.527 88 W N 0.700 121.926 121.300 -0.123 0.000 3.239 88 W HA 0.276 4.933 4.660 -0.004 0.000 0.368 88 W C 1.503 177.444 176.519 -0.963 0.000 1.154 88 W CA -0.603 56.485 57.345 -0.429 0.000 1.860 88 W CB 0.117 29.192 29.460 -0.642 0.000 1.094 88 W HN 0.074 nan 8.180 nan 0.000 0.643 89 L N 1.559 122.581 121.223 -0.336 0.000 2.079 89 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 89 L C 2.529 178.999 176.870 -0.667 0.000 1.081 89 L CA 1.963 56.630 54.840 -0.289 0.000 0.752 89 L CB -0.556 41.592 42.059 0.149 0.000 0.896 89 L HN -0.018 nan 8.230 nan 0.000 0.433 90 K N -1.306 118.421 120.400 -1.121 0.000 2.074 90 K HA -0.228 4.089 4.320 -0.004 0.000 0.209 90 K C 2.307 178.378 176.600 -0.882 0.000 1.048 90 K CA 1.759 57.314 56.287 -1.220 0.000 0.926 90 K CB -0.258 31.280 32.500 -1.603 0.000 0.713 90 K HN 0.444 nan 8.250 nan 0.000 0.444 91 S N -0.285 114.874 115.700 -0.902 0.000 2.357 91 S HA -0.099 4.369 4.470 -0.004 0.000 0.221 91 S C 1.667 176.065 174.600 -0.336 0.000 1.031 91 S CA 1.049 58.841 58.200 -0.680 0.000 0.982 91 S CB -0.364 62.474 63.200 -0.602 0.000 0.853 91 S HN 0.543 nan 8.310 nan 0.000 0.458 92 W N 1.315 122.482 121.300 -0.223 0.000 2.338 92 W HA 0.006 4.664 4.660 -0.004 0.000 0.304 92 W C 2.431 178.671 176.519 -0.466 0.000 1.212 92 W CA 0.338 57.516 57.345 -0.279 0.000 1.264 92 W CB -0.292 28.966 29.460 -0.336 0.000 1.142 92 W HN 0.347 nan 8.180 nan 0.000 0.512 93 A N 0.152 122.714 122.820 -0.430 0.000 2.307 93 A HA 0.118 4.435 4.320 -0.004 0.000 0.218 93 A C 0.762 178.236 177.584 -0.183 0.000 1.228 93 A CA 0.010 51.834 52.037 -0.355 0.000 0.857 93 A CB -0.616 18.148 19.000 -0.393 0.000 0.897 93 A HN 0.274 nan 8.150 nan 0.000 0.495 94 K N -0.381 119.890 120.400 -0.216 0.000 3.278 94 K HA -0.131 4.187 4.320 -0.004 0.000 0.270 94 K C -0.654 175.838 176.600 -0.180 0.000 0.955 94 K CA 0.630 56.809 56.287 -0.179 0.000 0.723 94 K CB -2.089 30.376 32.500 -0.059 0.000 1.382 94 K HN 0.281 nan 8.250 nan 0.000 0.461 95 V N 0.998 120.723 119.914 -0.313 0.000 2.432 95 V HA 0.161 4.279 4.120 -0.004 0.000 0.271 95 V C -1.617 174.377 176.094 -0.166 0.000 1.046 95 V CA -1.693 60.466 62.300 -0.235 0.000 0.945 95 V CB 0.885 32.447 31.823 -0.435 0.000 0.992 95 V HN 0.138 nan 8.190 nan 0.000 0.471 96 P HA 0.088 nan 4.420 nan 0.000 0.267 96 P C 0.776 178.079 177.300 0.006 0.000 1.200 96 P CA 0.178 63.260 63.100 -0.030 0.000 0.772 96 P CB 0.735 32.449 31.700 0.024 0.000 0.855 97 A N 3.864 126.673 122.820 -0.018 0.000 1.903 97 A HA -0.268 4.049 4.320 -0.004 0.000 0.219 97 A C 1.771 179.377 177.584 0.036 0.000 1.191 97 A CA 2.283 54.326 52.037 0.009 0.000 0.638 97 A CB -1.381 17.607 19.000 -0.020 0.000 0.823 97 A HN 0.698 nan 8.150 nan 0.000 0.451 98 D N -0.506 119.920 120.400 0.043 0.000 2.104 98 D HA -0.246 4.392 4.640 -0.004 0.000 0.194 98 D C 1.814 178.164 176.300 0.083 0.000 0.994 98 D CA 1.567 55.604 54.000 0.062 0.000 0.830 98 D CB -0.705 40.139 40.800 0.072 0.000 0.959 98 D HN 0.716 nan 8.370 nan 0.000 0.452 99 E N -0.088 120.182 120.200 0.118 0.000 2.072 99 E HA -0.135 4.212 4.350 -0.004 0.000 0.191 99 E C 1.987 178.714 176.600 0.211 0.000 0.985 99 E CA 0.496 57.003 56.400 0.177 0.000 0.801 99 E CB -0.193 29.646 29.700 0.233 0.000 0.750 99 E HN 0.439 nan 8.360 nan 0.000 0.452 100 W N 1.101 122.393 121.300 -0.013 0.000 2.355 100 W HA -0.194 4.464 4.660 -0.004 0.000 0.309 100 W C 1.593 178.078 176.519 -0.057 0.000 1.206 100 W CA 1.043 58.339 57.345 -0.083 0.000 1.284 100 W CB -0.245 29.096 29.460 -0.199 0.000 1.145 100 W HN 0.101 nan 8.180 nan 0.000 0.502 101 L N 0.854 122.053 121.223 -0.041 0.000 2.362 101 L HA -0.157 4.181 4.340 -0.004 0.000 0.219 101 L C 2.451 179.237 176.870 -0.140 0.000 1.134 101 L CA 1.016 55.756 54.840 -0.167 0.000 0.807 101 L CB -0.778 41.113 42.059 -0.279 0.000 0.927 101 L HN -0.116 nan 8.230 nan 0.000 0.447 102 K N 0.679 121.036 120.400 -0.072 0.000 2.442 102 K HA -0.136 4.182 4.320 -0.004 0.000 0.198 102 K C 1.915 178.444 176.600 -0.119 0.000 1.044 102 K CA 0.696 56.954 56.287 -0.049 0.000 0.948 102 K CB -0.032 32.474 32.500 0.010 0.000 0.762 102 K HN 0.330 nan 8.250 nan 0.000 0.472 103 L N 0.278 121.355 121.223 -0.242 0.000 2.261 103 L HA -0.204 4.133 4.340 -0.004 0.000 0.216 103 L C 2.258 178.965 176.870 -0.272 0.000 1.114 103 L CA 0.888 55.551 54.840 -0.294 0.000 0.777 103 L CB -0.358 41.389 42.059 -0.519 0.000 0.910 103 L HN 0.288 nan 8.230 nan 0.000 0.440 104 M N -0.375 119.042 119.600 -0.305 0.000 2.143 104 M HA -0.271 4.207 4.480 -0.004 0.000 0.258 104 M C 1.557 177.823 176.300 -0.058 0.000 1.071 104 M CA 1.660 56.815 55.300 -0.243 0.000 1.088 104 M CB -0.448 32.069 32.600 -0.138 0.000 1.360 104 M HN 0.209 nan 8.290 nan 0.000 0.404 105 D N -0.120 120.252 120.400 -0.046 0.000 2.263 105 D HA -0.140 4.497 4.640 -0.004 0.000 0.208 105 D C 1.562 177.859 176.300 -0.006 0.000 0.971 105 D CA 1.104 55.099 54.000 -0.009 0.000 0.867 105 D CB -0.180 40.611 40.800 -0.015 0.000 0.929 105 D HN 0.548 nan 8.370 nan 0.000 0.492 106 Q N -1.062 118.722 119.800 -0.027 0.000 2.282 106 Q HA 0.023 4.360 4.340 -0.004 0.000 0.206 106 Q C 0.348 176.334 176.000 -0.024 0.000 0.878 106 Q CA -0.373 55.408 55.803 -0.037 0.000 0.944 106 Q CB 0.587 29.283 28.738 -0.070 0.000 1.100 106 Q HN 0.337 nan 8.270 nan 0.000 0.509 107 W N 2.267 123.448 121.300 -0.200 0.000 2.585 107 W HA 0.183 4.841 4.660 -0.004 0.000 0.337 107 W C -0.661 175.772 176.519 -0.142 0.000 1.226 107 W CA 0.255 57.454 57.345 -0.243 0.000 1.463 107 W CB 0.159 29.427 29.460 -0.320 0.000 1.458 107 W HN 0.012 nan 8.180 nan 0.000 0.458 108 N N 7.391 125.800 118.700 -0.485 0.000 2.697 108 N HA 0.185 4.923 4.740 -0.004 0.000 0.253 108 N C -2.741 172.477 175.510 -0.487 0.000 1.604 108 N CA -1.291 51.562 53.050 -0.328 0.000 0.772 108 N CB 0.879 39.319 38.487 -0.078 0.000 1.267 108 N HN 0.049 nan 8.380 nan 0.000 0.510 109 P HA 0.093 nan 4.420 nan 0.000 0.249 109 P C 0.660 177.726 177.300 -0.391 0.000 1.737 109 P CA -0.017 62.687 63.100 -0.659 0.000 1.128 109 P CB 0.475 31.741 31.700 -0.723 0.000 1.942 110 T N 1.240 115.710 114.554 -0.141 0.000 3.035 110 T HA -0.034 4.313 4.350 -0.004 0.000 0.268 110 T C 1.386 176.139 174.700 0.087 0.000 1.109 110 T CA 1.100 63.234 62.100 0.057 0.000 1.119 110 T CB -0.219 68.680 68.868 0.052 0.000 0.900 110 T HN 0.101 nan 8.240 nan 0.000 0.503 111 K N 0.599 121.028 120.400 0.047 0.000 2.404 111 K HA 0.141 4.459 4.320 -0.004 0.000 0.194 111 K C 0.287 176.965 176.600 0.130 0.000 1.023 111 K CA -0.288 56.041 56.287 0.070 0.000 1.094 111 K CB -0.192 32.328 32.500 0.034 0.000 0.841 111 K HN 0.413 nan 8.250 nan 0.000 0.523 112 F N 2.818 122.756 119.950 -0.021 0.000 2.578 112 F HA -0.030 4.495 4.527 -0.004 0.000 0.376 112 F C -0.030 175.753 175.800 -0.029 0.000 1.085 112 F CA -0.117 57.856 58.000 -0.046 0.000 1.260 112 F CB 0.421 39.341 39.000 -0.132 0.000 1.095 112 F HN -0.096 nan 8.300 nan 0.000 0.573 113 D N 5.075 124.986 120.400 -0.815 0.000 2.375 113 D HA 0.320 4.957 4.640 -0.004 0.000 0.241 113 D C 0.428 176.174 176.300 -0.924 0.000 1.361 113 D CA 0.047 53.632 54.000 -0.691 0.000 0.995 113 D CB 1.534 42.196 40.800 -0.230 0.000 1.312 113 D HN 0.658 nan 8.370 nan 0.000 0.576 114 A N 4.262 126.391 122.820 -1.152 0.000 1.940 114 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 114 A C 1.896 179.239 177.584 -0.402 0.000 1.176 114 A CA 1.386 52.924 52.037 -0.831 0.000 0.631 114 A CB -0.190 18.520 19.000 -0.483 0.000 0.814 114 A HN 0.588 nan 8.150 nan 0.000 0.446 115 K N -0.555 119.680 120.400 -0.275 0.000 2.097 115 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 115 K C 2.176 178.728 176.600 -0.080 0.000 1.049 115 K CA 1.682 57.882 56.287 -0.146 0.000 0.933 115 K CB -0.137 32.301 32.500 -0.104 0.000 0.717 115 K HN 0.483 nan 8.250 nan 0.000 0.442 116 K N -0.071 120.295 120.400 -0.057 0.000 2.057 116 K HA -0.153 4.164 4.320 -0.004 0.000 0.206 116 K C 1.787 178.463 176.600 0.125 0.000 1.050 116 K CA 1.333 57.642 56.287 0.037 0.000 0.935 116 K CB -0.032 32.513 32.500 0.075 0.000 0.715 116 K HN 0.131 nan 8.250 nan 0.000 0.439 117 W N 0.547 121.757 121.300 -0.151 0.000 2.355 117 W HA -0.083 4.575 4.660 -0.003 0.000 0.309 117 W C 2.341 178.808 176.519 -0.086 0.000 1.206 117 W CA 1.237 58.544 57.345 -0.064 0.000 1.284 117 W CB -0.999 28.445 29.460 -0.027 0.000 1.145 117 W HN 0.187 nan 8.180 nan 0.000 0.502 118 A N -0.133 122.701 122.820 0.023 0.000 1.930 118 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 118 A C 2.053 179.685 177.584 0.081 0.000 1.175 118 A CA 1.891 53.960 52.037 0.054 0.000 0.627 118 A CB -0.754 18.189 19.000 -0.095 0.000 0.815 118 A HN 0.300 nan 8.150 nan 0.000 0.443 119 K N -0.970 119.439 120.400 0.015 0.000 2.097 119 K HA -0.094 4.224 4.320 -0.004 0.000 0.206 119 K C 2.094 178.668 176.600 -0.043 0.000 1.049 119 K CA 1.496 57.777 56.287 -0.009 0.000 0.933 119 K CB -0.209 32.278 32.500 -0.022 0.000 0.717 119 K HN 0.582 nan 8.250 nan 0.000 0.442 120 M N -0.018 119.528 119.600 -0.089 0.000 2.132 120 M HA -0.141 4.337 4.480 -0.004 0.000 0.263 120 M C 2.012 178.189 176.300 -0.205 0.000 1.065 120 M CA 1.687 56.858 55.300 -0.214 0.000 1.122 120 M CB -0.100 32.236 32.600 -0.440 0.000 1.365 120 M HN 0.197 nan 8.290 nan 0.000 0.411 121 A N 0.805 123.552 122.820 -0.121 0.000 1.877 121 A HA -0.227 4.090 4.320 -0.004 0.000 0.216 121 A C 2.208 179.769 177.584 -0.038 0.000 1.186 121 A CA 2.073 54.061 52.037 -0.082 0.000 0.620 121 A CB -0.886 18.144 19.000 0.050 0.000 0.822 121 A HN 0.593 nan 8.150 nan 0.000 0.443 122 K N -0.072 120.330 120.400 0.004 0.000 2.063 122 K HA -0.206 4.112 4.320 -0.004 0.000 0.208 122 K C 1.814 178.409 176.600 -0.008 0.000 1.048 122 K CA 1.873 58.161 56.287 0.002 0.000 0.928 122 K CB -0.231 32.275 32.500 0.011 0.000 0.713 122 K HN 0.650 nan 8.250 nan 0.000 0.442 123 E N 0.285 120.471 120.200 -0.024 0.000 2.208 123 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 123 E C 1.926 178.523 176.600 -0.005 0.000 0.988 123 E CA 0.970 57.358 56.400 -0.019 0.000 0.828 123 E CB -0.086 29.593 29.700 -0.036 0.000 0.763 123 E HN 0.367 nan 8.360 nan 0.000 0.478 124 M N -0.420 119.166 119.600 -0.023 0.000 2.374 124 M HA -0.047 4.430 4.480 -0.004 0.000 0.264 124 M C 1.102 177.443 176.300 0.069 0.000 1.067 124 M CA 1.682 56.989 55.300 0.011 0.000 1.103 124 M CB 0.259 32.841 32.600 -0.030 0.000 1.402 124 M HN 0.238 nan 8.290 nan 0.000 0.444 125 G N 0.675 109.519 108.800 0.074 0.000 2.141 125 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.231 125 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.231 125 G C 0.190 175.193 174.900 0.172 0.000 0.984 125 G CA 0.434 45.634 45.100 0.166 0.000 0.660 125 G HN 0.685 nan 8.290 nan 0.000 0.525 126 T N -1.353 113.230 114.554 0.049 0.000 2.884 126 T HA 0.608 4.955 4.350 -0.004 0.000 0.298 126 T C 1.052 175.727 174.700 -0.041 0.000 0.998 126 T CA 0.034 62.120 62.100 -0.023 0.000 1.124 126 T CB 1.830 70.623 68.868 -0.125 0.000 0.931 126 T HN 0.042 nan 8.240 nan 0.000 0.531 127 K N 1.574 121.959 120.400 -0.025 0.000 2.353 127 K HA 0.163 4.481 4.320 -0.004 0.000 0.195 127 K C -0.163 176.455 176.600 0.031 0.000 1.031 127 K CA 0.235 56.515 56.287 -0.012 0.000 1.079 127 K CB 0.067 32.571 32.500 0.006 0.000 0.857 127 K HN 0.925 nan 8.250 nan 0.000 0.535 128 Y N -3.357 116.785 120.300 -0.263 0.000 2.624 128 Y HA 0.587 5.134 4.550 -0.004 0.000 0.334 128 Y C -1.100 174.533 175.900 -0.446 0.000 1.155 128 Y CA -1.507 56.350 58.100 -0.405 0.000 1.046 128 Y CB 1.168 39.252 38.460 -0.626 0.000 1.316 128 Y HN -0.327 nan 8.280 nan 0.000 0.457 129 V N 2.323 121.980 119.914 -0.429 0.000 2.638 129 V HA 0.448 4.566 4.120 -0.004 0.000 0.306 129 V C -0.979 174.962 176.094 -0.254 0.000 1.052 129 V CA -1.305 60.720 62.300 -0.458 0.000 0.885 129 V CB 1.937 33.322 31.823 -0.729 0.000 0.999 129 V HN 0.741 nan 8.190 nan 0.000 0.424 130 K N 5.383 125.643 120.400 -0.233 0.000 2.265 130 K HA 0.707 5.024 4.320 -0.004 0.000 0.267 130 K C -1.169 175.501 176.600 0.116 0.000 0.994 130 K CA -0.387 55.827 56.287 -0.122 0.000 0.860 130 K CB 1.959 34.102 32.500 -0.596 0.000 1.099 130 K HN 0.522 nan 8.250 nan 0.000 0.448 131 I N 2.126 122.862 120.570 0.277 0.000 2.404 131 I HA 0.095 4.263 4.170 -0.004 0.000 0.293 131 I C 0.533 176.835 176.117 0.308 0.000 0.992 131 I CA -0.965 60.538 61.300 0.339 0.000 1.149 131 I CB 1.948 40.156 38.000 0.345 0.000 1.315 131 I HN 0.590 nan 8.210 nan 0.000 0.446 132 T N 0.482 115.162 114.554 0.211 0.000 2.771 132 T HA 0.011 4.358 4.350 -0.004 0.000 0.277 132 T C 1.331 176.132 174.700 0.169 0.000 0.919 132 T CA -0.172 61.992 62.100 0.106 0.000 1.163 132 T CB 0.084 68.894 68.868 -0.095 0.000 0.876 132 T HN 0.872 nan 8.240 nan 0.000 0.545 133 T N 0.311 114.962 114.554 0.162 0.000 2.857 133 T HA 0.009 4.357 4.350 -0.004 0.000 0.266 133 T C 0.581 175.421 174.700 0.234 0.000 1.048 133 T CA 0.523 62.664 62.100 0.068 0.000 1.139 133 T CB -0.081 68.661 68.868 -0.211 0.000 0.874 133 T HN 0.701 nan 8.240 nan 0.000 0.455 134 K N 0.245 120.748 120.400 0.173 0.000 2.588 134 K HA 0.233 4.551 4.320 -0.004 0.000 0.250 134 K C -1.231 175.404 176.600 0.058 0.000 0.972 134 K CA -0.772 55.545 56.287 0.051 0.000 0.821 134 K CB 1.498 33.949 32.500 -0.082 0.000 1.249 134 K HN 0.320 nan 8.250 nan 0.000 0.442 135 H N 1.883 120.950 119.070 -0.004 0.000 2.523 135 H HA 0.188 4.742 4.556 -0.004 0.000 0.317 135 H C 0.796 175.964 175.328 -0.267 0.000 1.511 135 H CA 0.048 56.043 56.048 -0.088 0.000 1.499 135 H CB 0.938 30.676 29.762 -0.040 0.000 1.742 135 H HN 0.711 nan 8.280 nan 0.000 0.750 136 H N 0.454 119.110 119.070 -0.690 0.000 2.390 136 H HA -0.169 4.385 4.556 -0.004 0.000 0.298 136 H C 1.954 176.670 175.328 -1.020 0.000 1.106 136 H CA 1.666 56.975 56.048 -1.232 0.000 1.297 136 H CB -0.324 28.103 29.762 -2.226 0.000 1.375 136 H HN 0.683 nan 8.280 nan 0.000 0.509 137 E N 0.090 120.083 120.200 -0.345 0.000 2.160 137 E HA -0.135 4.213 4.350 -0.004 0.000 0.195 137 E C 1.587 178.236 176.600 0.082 0.000 0.991 137 E CA 1.108 57.547 56.400 0.067 0.000 0.810 137 E CB -0.196 29.710 29.700 0.343 0.000 0.742 137 E HN 0.471 nan 8.360 nan 0.000 0.466 138 G N 0.711 109.525 108.800 0.024 0.000 2.176 138 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.232 138 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.232 138 G C -0.089 174.875 174.900 0.106 0.000 0.986 138 G CA -0.019 45.112 45.100 0.053 0.000 0.643 138 G HN 0.379 nan 8.290 nan 0.000 0.522 139 F N 2.937 122.858 119.950 -0.048 0.000 2.472 139 F HA 0.570 5.094 4.527 -0.004 0.000 0.364 139 F C 0.767 176.453 175.800 -0.190 0.000 1.090 139 F CA -0.970 56.950 58.000 -0.134 0.000 1.188 139 F CB 0.362 39.222 39.000 -0.234 0.000 1.105 139 F HN 0.193 nan 8.300 nan 0.000 0.536 140 C N 7.952 126.738 119.300 -0.856 0.000 2.369 140 C HA 0.275 4.733 4.460 -0.004 0.000 0.358 140 C C 1.644 176.024 174.990 -1.016 0.000 1.274 140 C CA -0.844 57.676 59.018 -0.830 0.000 1.935 140 C CB 0.344 27.369 27.740 -1.191 0.000 2.431 140 C HN 0.912 nan 8.230 nan 0.000 0.545 141 L N 1.828 122.779 121.223 -0.454 0.000 2.599 141 L HA 0.105 4.443 4.340 -0.004 0.000 0.230 141 L C 0.350 177.201 176.870 -0.032 0.000 1.141 141 L CA 0.397 55.045 54.840 -0.321 0.000 0.877 141 L CB -0.385 41.620 42.059 -0.091 0.000 1.009 141 L HN 0.851 nan 8.230 nan 0.000 0.447 142 W N -0.761 120.390 121.300 -0.248 0.000 2.882 142 W HA 0.477 5.135 4.660 -0.004 0.000 0.345 142 W C -2.627 173.845 176.519 -0.078 0.000 1.125 142 W CA -2.421 54.875 57.345 -0.082 0.000 1.167 142 W CB 0.535 30.030 29.460 0.058 0.000 1.431 142 W HN -0.323 nan 8.180 nan 0.000 0.543 143 P HA 0.019 nan 4.420 nan 0.000 0.244 143 P C 0.072 177.191 177.300 -0.303 0.000 1.769 143 P CA 0.313 63.278 63.100 -0.225 0.000 1.102 143 P CB 0.590 32.264 31.700 -0.043 0.000 1.937 144 S N 1.920 117.196 115.700 -0.707 0.000 2.560 144 S HA 0.028 4.495 4.470 -0.004 0.000 0.284 144 S C 1.375 175.846 174.600 -0.215 0.000 1.327 144 S CA -0.207 57.725 58.200 -0.446 0.000 1.055 144 S CB 0.375 63.197 63.200 -0.630 0.000 0.868 144 S HN 0.282 nan 8.310 nan 0.000 0.506 145 K N 2.654 122.946 120.400 -0.180 0.000 2.418 145 K HA 0.035 4.352 4.320 -0.004 0.000 0.195 145 K C 0.214 176.533 176.600 -0.468 0.000 1.035 145 K CA 0.847 56.901 56.287 -0.387 0.000 1.003 145 K CB 0.023 32.152 32.500 -0.619 0.000 0.793 145 K HN 0.780 nan 8.250 nan 0.000 0.494 146 Y N -0.813 119.497 120.300 0.016 0.000 2.458 146 Y HA 0.154 4.702 4.550 -0.004 0.000 0.256 146 Y C 0.511 176.516 175.900 0.176 0.000 1.159 146 Y CA -0.042 58.121 58.100 0.104 0.000 1.261 146 Y CB 1.194 39.721 38.460 0.111 0.000 1.119 146 Y HN -0.165 nan 8.280 nan 0.000 0.524 147 T N -0.511 114.118 114.554 0.125 0.000 2.889 147 T HA 0.226 4.574 4.350 -0.004 0.000 0.315 147 T C 0.215 174.822 174.700 -0.155 0.000 1.291 147 T CA -0.824 61.296 62.100 0.032 0.000 1.028 147 T CB 1.255 70.230 68.868 0.178 0.000 1.235 147 T HN 0.253 nan 8.240 nan 0.000 0.491 148 K N 1.517 121.723 120.400 -0.323 0.000 2.459 148 K HA 0.072 4.390 4.320 -0.004 0.000 0.193 148 K C -0.355 176.055 176.600 -0.317 0.000 1.030 148 K CA 0.481 56.554 56.287 -0.357 0.000 1.026 148 K CB -0.140 32.112 32.500 -0.413 0.000 0.809 148 K HN 0.487 nan 8.250 nan 0.000 0.504 149 Y N 3.050 123.336 120.300 -0.024 0.000 2.736 149 Y HA 0.163 4.711 4.550 -0.004 0.000 0.339 149 Y C 0.339 176.187 175.900 -0.087 0.000 1.301 149 Y CA -0.435 57.680 58.100 0.025 0.000 1.676 149 Y CB -0.291 38.216 38.460 0.079 0.000 1.725 149 Y HN 0.140 nan 8.280 nan 0.000 0.466 150 T N -4.316 110.200 114.554 -0.063 0.000 2.865 150 T HA 0.357 4.705 4.350 -0.004 0.000 0.294 150 T C 1.022 175.561 174.700 -0.269 0.000 1.119 150 T CA -0.342 61.501 62.100 -0.428 0.000 1.007 150 T CB 0.946 69.544 68.868 -0.449 0.000 1.225 150 T HN 0.119 nan 8.240 nan 0.000 0.515 151 V N -0.104 119.509 119.914 -0.501 0.000 2.439 151 V HA -0.083 4.035 4.120 -0.004 0.000 0.253 151 V C 2.911 179.001 176.094 -0.007 0.000 1.074 151 V CA 2.192 64.382 62.300 -0.185 0.000 1.076 151 V CB -2.117 29.605 31.823 -0.167 0.000 0.664 151 V HN 1.090 nan 8.190 nan 0.000 0.461 152 A N 0.785 123.566 122.820 -0.066 0.000 1.972 152 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 152 A C 1.675 179.264 177.584 0.008 0.000 1.169 152 A CA 1.870 53.892 52.037 -0.025 0.000 0.635 152 A CB -0.716 18.246 19.000 -0.062 0.000 0.810 152 A HN 0.642 nan 8.150 nan 0.000 0.446 153 N N 0.749 119.456 118.700 0.012 0.000 2.558 153 N HA 0.122 4.859 4.740 -0.004 0.000 0.281 153 N C -0.246 175.307 175.510 0.071 0.000 1.219 153 N CA 0.764 53.830 53.050 0.027 0.000 0.942 153 N CB 0.323 38.809 38.487 -0.001 0.000 1.241 153 N HN 0.650 nan 8.380 nan 0.000 0.511 154 T N -4.313 110.308 114.554 0.112 0.000 2.901 154 T HA 0.450 4.798 4.350 -0.004 0.000 0.293 154 T C -2.222 172.576 174.700 0.163 0.000 1.084 154 T CA -1.776 60.426 62.100 0.169 0.000 1.008 154 T CB 2.576 71.641 68.868 0.327 0.000 1.170 154 T HN -0.310 nan 8.240 nan 0.000 0.509 155 P HA -0.048 nan 4.420 nan 0.000 0.219 155 P C 0.745 178.141 177.300 0.160 0.000 1.146 155 P CA 0.770 63.942 63.100 0.120 0.000 0.808 155 P CB -0.111 31.644 31.700 0.092 0.000 0.779 156 Y N 0.446 120.798 120.300 0.088 0.000 2.337 156 Y HA -0.095 4.453 4.550 -0.004 0.000 0.293 156 Y C 1.565 177.515 175.900 0.084 0.000 1.123 156 Y CA 1.374 59.515 58.100 0.069 0.000 1.201 156 Y CB -0.120 38.373 38.460 0.055 0.000 1.011 156 Y HN -0.196 nan 8.280 nan 0.000 0.545 157 K N -1.308 119.185 120.400 0.155 0.000 3.517 157 K HA -0.290 4.027 4.320 -0.004 0.000 0.320 157 K C 0.389 177.012 176.600 0.037 0.000 0.769 157 K CA 1.674 57.992 56.287 0.052 0.000 1.397 157 K CB -1.072 31.415 32.500 -0.022 0.000 1.376 157 K HN 0.206 nan 8.250 nan 0.000 0.456 158 R N 1.694 122.193 120.500 -0.000 0.000 2.582 158 R HA 0.065 4.402 4.340 -0.004 0.000 0.271 158 R C 0.011 176.387 176.300 0.127 0.000 1.078 158 R CA -0.305 55.809 56.100 0.022 0.000 1.127 158 R CB 0.330 30.596 30.300 -0.056 0.000 1.038 158 R HN 0.068 nan 8.270 nan 0.000 0.500 159 D N 3.087 123.558 120.400 0.118 0.000 2.455 159 D HA -0.010 4.628 4.640 -0.004 0.000 0.234 159 D C 1.238 177.634 176.300 0.160 0.000 1.224 159 D CA -0.128 53.961 54.000 0.147 0.000 0.999 159 D CB 0.304 41.220 40.800 0.193 0.000 1.072 159 D HN 0.330 nan 8.370 nan 0.000 0.514 160 I N 3.282 123.926 120.570 0.123 0.000 2.118 160 I HA -0.276 3.892 4.170 -0.004 0.000 0.241 160 I C 2.190 178.365 176.117 0.096 0.000 1.070 160 I CA 0.732 62.073 61.300 0.067 0.000 1.327 160 I CB -0.935 37.058 38.000 -0.011 0.000 1.034 160 I HN 0.426 nan 8.210 nan 0.000 0.405 161 L N 1.373 122.626 121.223 0.050 0.000 2.012 161 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 161 L C 2.423 179.221 176.870 -0.119 0.000 1.073 161 L CA 2.399 57.194 54.840 -0.075 0.000 0.748 161 L CB -1.358 40.547 42.059 -0.256 0.000 0.891 161 L HN 0.252 nan 8.230 nan 0.000 0.431 162 G N -1.544 107.251 108.800 -0.008 0.000 2.408 162 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.217 162 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.217 162 G C 1.446 176.441 174.900 0.159 0.000 1.150 162 G CA 0.687 45.892 45.100 0.174 0.000 0.776 162 G HN 0.532 nan 8.290 nan 0.000 0.542 163 E N -0.009 120.284 120.200 0.154 0.000 2.077 163 E HA -0.042 4.306 4.350 -0.004 0.000 0.193 163 E C 2.573 179.208 176.600 0.059 0.000 0.989 163 E CA 0.494 56.972 56.400 0.130 0.000 0.800 163 E CB -0.165 29.666 29.700 0.218 0.000 0.746 163 E HN 0.384 nan 8.360 nan 0.000 0.452 164 L N 0.459 121.734 121.223 0.087 0.000 2.027 164 L HA -0.180 4.157 4.340 -0.004 0.000 0.206 164 L C 2.528 179.457 176.870 0.099 0.000 1.074 164 L CA 0.706 55.550 54.840 0.007 0.000 0.745 164 L CB -0.472 41.709 42.059 0.205 0.000 0.898 164 L HN 0.046 nan 8.230 nan 0.000 0.433 165 V N 0.521 120.543 119.914 0.180 0.000 2.252 165 V HA -0.358 3.760 4.120 -0.004 0.000 0.249 165 V C 2.620 178.822 176.094 0.179 0.000 1.056 165 V CA 2.369 64.805 62.300 0.226 0.000 1.022 165 V CB -0.569 31.371 31.823 0.195 0.000 0.641 165 V HN 0.456 nan 8.190 nan 0.000 0.445 166 K N 1.167 121.646 120.400 0.130 0.000 2.026 166 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 166 K C 1.989 178.619 176.600 0.051 0.000 1.048 166 K CA 2.077 58.421 56.287 0.095 0.000 0.929 166 K CB -0.755 31.796 32.500 0.086 0.000 0.713 166 K HN 0.369 nan 8.250 nan 0.000 0.439 167 A N -0.464 122.345 122.820 -0.019 0.000 1.898 167 A HA -0.070 4.248 4.320 -0.004 0.000 0.216 167 A C 2.046 179.607 177.584 -0.039 0.000 1.181 167 A CA 1.336 53.319 52.037 -0.090 0.000 0.620 167 A CB -0.885 17.981 19.000 -0.225 0.000 0.819 167 A HN 0.424 nan 8.150 nan 0.000 0.442 168 Y N 0.841 121.184 120.300 0.072 0.000 2.163 168 Y HA -0.158 4.390 4.550 -0.004 0.000 0.288 168 Y C 2.399 178.326 175.900 0.045 0.000 1.136 168 Y CA 1.409 59.548 58.100 0.064 0.000 1.147 168 Y CB -0.571 37.941 38.460 0.086 0.000 0.987 168 Y HN 0.307 nan 8.280 nan 0.000 0.509 169 N N 0.192 119.012 118.700 0.201 0.000 2.223 169 N HA -0.153 4.584 4.740 -0.004 0.000 0.185 169 N C 1.192 176.751 175.510 0.082 0.000 1.016 169 N CA 1.490 54.613 53.050 0.123 0.000 0.863 169 N CB -0.496 38.054 38.487 0.105 0.000 0.983 169 N HN 0.353 nan 8.380 nan 0.000 0.429 170 D N 0.889 121.330 120.400 0.068 0.000 2.218 170 D HA -0.092 4.546 4.640 -0.004 0.000 0.204 170 D C 1.102 177.424 176.300 0.037 0.000 0.976 170 D CA 0.756 54.781 54.000 0.041 0.000 0.853 170 D CB -0.029 40.785 40.800 0.024 0.000 0.939 170 D HN 0.314 nan 8.370 nan 0.000 0.481 171 E N -0.334 119.900 120.200 0.056 0.000 2.489 171 E HA 0.149 4.497 4.350 -0.004 0.000 0.193 171 E C 1.092 177.715 176.600 0.038 0.000 1.057 171 E CA 0.221 56.650 56.400 0.048 0.000 0.866 171 E CB 0.410 30.154 29.700 0.073 0.000 0.916 171 E HN 0.259 nan 8.360 nan 0.000 0.500 172 G N 1.945 110.769 108.800 0.041 0.000 2.176 172 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.252 172 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.252 172 G C 0.210 175.123 174.900 0.021 0.000 1.024 172 G CA 0.123 45.236 45.100 0.022 0.000 0.755 172 G HN 0.259 nan 8.290 nan 0.000 0.507 173 I N 0.877 121.480 120.570 0.055 0.000 2.354 173 I HA 0.279 4.446 4.170 -0.004 0.000 0.292 173 I C -0.313 175.829 176.117 0.041 0.000 0.989 173 I CA -0.974 60.347 61.300 0.036 0.000 1.188 173 I CB 1.210 39.242 38.000 0.053 0.000 1.342 173 I HN -0.078 nan 8.210 nan 0.000 0.457 174 D N 5.420 125.829 120.400 0.016 0.000 2.372 174 D HA 0.245 4.883 4.640 -0.004 0.000 0.243 174 D C -0.361 175.951 176.300 0.019 0.000 1.121 174 D CA 0.076 54.097 54.000 0.036 0.000 0.898 174 D CB 1.895 42.723 40.800 0.046 0.000 1.202 174 D HN 0.027 nan 8.370 nan 0.000 0.428 175 V N 2.821 122.776 119.914 0.069 0.000 2.459 175 V HA 0.271 4.389 4.120 -0.004 0.000 0.295 175 V C -0.142 176.018 176.094 0.111 0.000 1.029 175 V CA -0.636 61.699 62.300 0.059 0.000 0.874 175 V CB 1.461 33.344 31.823 0.100 0.000 0.985 175 V HN 0.485 nan 8.190 nan 0.000 0.438 176 H N 4.062 123.078 119.070 -0.089 0.000 2.524 176 H HA 0.526 5.080 4.556 -0.004 0.000 0.353 176 H C -1.409 173.937 175.328 0.030 0.000 1.136 176 H CA -0.837 55.138 56.048 -0.123 0.000 1.193 176 H CB 2.125 31.901 29.762 0.023 0.000 1.558 176 H HN 0.421 nan 8.280 nan 0.000 0.515 177 F N 2.246 122.097 119.950 -0.163 0.000 2.388 177 F HA 0.102 4.627 4.527 -0.004 0.000 0.358 177 F C 0.059 175.884 175.800 0.042 0.000 1.122 177 F CA -1.250 56.644 58.000 -0.176 0.000 1.056 177 F CB -0.042 38.630 39.000 -0.547 0.000 1.155 177 F HN 0.468 nan 8.300 nan 0.000 0.461 178 Y N 4.329 124.804 120.300 0.291 0.000 2.411 178 Y HA 0.373 4.921 4.550 -0.004 0.000 0.333 178 Y C -1.315 174.751 175.900 0.278 0.000 1.186 178 Y CA -0.330 57.989 58.100 0.365 0.000 1.381 178 Y CB 0.637 39.343 38.460 0.410 0.000 1.273 178 Y HN 0.463 nan 8.280 nan 0.000 0.546 179 F N 5.593 125.384 119.950 -0.265 0.000 2.617 179 F HA 0.290 4.815 4.527 -0.004 0.000 0.325 179 F C -0.870 174.759 175.800 -0.285 0.000 1.179 179 F CA -0.667 57.224 58.000 -0.182 0.000 0.965 179 F CB 1.298 40.148 39.000 -0.249 0.000 1.232 179 F HN 0.437 nan 8.300 nan 0.000 0.461 180 S N 4.652 120.091 115.700 -0.435 0.000 2.448 180 S HA 0.305 4.772 4.470 -0.004 0.000 0.279 180 S C 0.857 175.313 174.600 -0.240 0.000 1.195 180 S CA -0.514 57.507 58.200 -0.300 0.000 1.051 180 S CB 0.841 63.890 63.200 -0.251 0.000 0.948 180 S HN 0.575 nan 8.310 nan 0.000 0.493 181 V N 6.539 126.483 119.914 0.052 0.000 2.244 181 V HA -0.092 4.026 4.120 -0.004 0.000 0.244 181 V C 1.767 177.855 176.094 -0.009 0.000 1.042 181 V CA 1.419 63.852 62.300 0.222 0.000 1.006 181 V CB -0.550 31.415 31.823 0.237 0.000 0.641 181 V HN 0.922 nan 8.190 nan 0.000 0.446 182 M N 1.809 121.166 119.600 -0.406 0.000 2.286 182 M HA -0.043 4.435 4.480 -0.004 0.000 0.365 182 M C -0.507 175.307 176.300 -0.811 0.000 1.443 182 M CA 0.914 55.611 55.300 -1.006 0.000 0.951 182 M CB -0.054 31.908 32.600 -1.063 0.000 1.961 182 M HN 0.304 nan 8.290 nan 0.000 0.468 183 D N 5.507 125.385 120.400 -0.870 0.000 2.575 183 D HA 0.145 4.782 4.640 -0.004 0.000 0.250 183 D C -0.356 175.824 176.300 -0.200 0.000 1.279 183 D CA -0.331 53.466 54.000 -0.338 0.000 0.925 183 D CB 0.581 41.485 40.800 0.172 0.000 1.261 183 D HN 0.711 nan 8.370 nan 0.000 0.567 184 W N 2.281 123.446 121.300 -0.225 0.000 2.937 184 W HA 0.002 4.659 4.660 -0.004 0.000 0.245 184 W C 1.903 178.354 176.519 -0.112 0.000 1.306 184 W CA 0.350 57.585 57.345 -0.183 0.000 1.470 184 W CB -0.854 28.470 29.460 -0.227 0.000 1.132 184 W HN 0.473 nan 8.180 nan 0.000 0.675 185 S N -0.684 115.083 115.700 0.112 0.000 2.503 185 S HA 0.036 4.503 4.470 -0.004 0.000 0.215 185 S C 0.605 175.266 174.600 0.101 0.000 1.003 185 S CA 0.006 58.218 58.200 0.020 0.000 0.910 185 S CB -0.192 62.974 63.200 -0.057 0.000 0.790 185 S HN 0.020 nan 8.310 nan 0.000 0.514 186 N N 3.018 121.790 118.700 0.120 0.000 2.457 186 N HA 0.346 5.084 4.740 -0.004 0.000 0.250 186 N C -1.995 173.577 175.510 0.104 0.000 0.982 186 N CA -2.111 50.982 53.050 0.072 0.000 0.941 186 N CB 1.776 40.291 38.487 0.046 0.000 1.120 186 N HN 0.082 nan 8.380 nan 0.000 0.505 187 P HA -0.047 nan 4.420 nan 0.000 0.228 187 P C 0.017 177.358 177.300 0.070 0.000 1.151 187 P CA 0.796 63.940 63.100 0.074 0.000 0.770 187 P CB 0.568 32.302 31.700 0.058 0.000 0.786 188 D N -1.673 118.778 120.400 0.085 0.000 2.347 188 D HA -0.055 4.582 4.640 -0.004 0.000 0.213 188 D C 0.654 176.982 176.300 0.046 0.000 0.985 188 D CA 0.107 54.166 54.000 0.099 0.000 0.879 188 D CB -0.650 40.229 40.800 0.132 0.000 0.919 188 D HN 0.215 nan 8.370 nan 0.000 0.526 189 Y N 2.127 122.286 120.300 -0.236 0.000 2.597 189 Y HA 0.055 4.603 4.550 -0.004 0.000 0.336 189 Y C 0.351 176.078 175.900 -0.289 0.000 1.216 189 Y CA 0.270 57.972 58.100 -0.662 0.000 1.463 189 Y CB 0.382 38.364 38.460 -0.797 0.000 1.303 189 Y HN -0.291 nan 8.280 nan 0.000 0.576 190 R N 5.002 124.879 120.500 -1.039 0.000 2.673 190 R HA 0.135 4.472 4.340 -0.004 0.000 0.281 190 R C -0.397 175.187 176.300 -1.194 0.000 0.991 190 R CA -0.726 54.920 56.100 -0.757 0.000 0.896 190 R CB 1.000 31.030 30.300 -0.450 0.000 1.201 190 R HN 0.847 nan 8.270 nan 0.000 0.457 191 Y N -0.337 119.651 120.300 -0.521 0.000 2.365 191 Y HA 0.048 4.595 4.550 -0.004 0.000 0.293 191 Y C 0.766 176.475 175.900 -0.318 0.000 1.119 191 Y CA 0.764 58.687 58.100 -0.295 0.000 1.203 191 Y CB 0.489 38.930 38.460 -0.031 0.000 1.026 191 Y HN 0.476 nan 8.280 nan 0.000 0.549 192 D N -1.744 118.546 120.400 -0.183 0.000 2.602 192 D HA 0.288 4.926 4.640 -0.004 0.000 0.236 192 D C -1.557 174.590 176.300 -0.256 0.000 1.209 192 D CA -0.588 53.278 54.000 -0.223 0.000 0.831 192 D CB 1.497 42.241 40.800 -0.094 0.000 1.478 192 D HN -0.296 nan 8.370 nan 0.000 0.438 193 I N 2.743 123.167 120.570 -0.242 0.000 2.291 193 I HA 0.253 4.421 4.170 -0.004 0.000 0.292 193 I C 0.843 176.901 176.117 -0.099 0.000 1.064 193 I CA -0.031 61.163 61.300 -0.177 0.000 1.269 193 I CB 0.702 38.606 38.000 -0.160 0.000 1.418 193 I HN 0.404 nan 8.210 nan 0.000 0.485 194 K N 3.427 123.783 120.400 -0.074 0.000 2.413 194 K HA 0.195 4.512 4.320 -0.004 0.000 0.204 194 K C 0.090 176.671 176.600 -0.032 0.000 1.041 194 K CA -0.054 56.205 56.287 -0.046 0.000 1.082 194 K CB 0.733 33.209 32.500 -0.040 0.000 0.871 194 K HN 0.713 nan 8.250 nan 0.000 0.535 195 S N -1.405 114.277 115.700 -0.030 0.000 2.611 195 S HA 0.295 4.763 4.470 -0.004 0.000 0.268 195 S C 0.149 174.742 174.600 -0.013 0.000 1.156 195 S CA -0.978 57.211 58.200 -0.018 0.000 0.817 195 S CB 1.583 64.775 63.200 -0.014 0.000 1.122 195 S HN -0.028 nan 8.310 nan 0.000 0.466 196 K N 0.501 120.897 120.400 -0.006 0.000 2.063 196 K HA -0.096 4.222 4.320 -0.004 0.000 0.208 196 K C 1.927 178.530 176.600 0.005 0.000 1.048 196 K CA 1.580 57.867 56.287 -0.001 0.000 0.928 196 K CB -0.188 32.312 32.500 -0.000 0.000 0.713 196 K HN 0.642 nan 8.250 nan 0.000 0.442 197 E N 1.387 121.589 120.200 0.004 0.000 2.077 197 E HA -0.208 4.139 4.350 -0.004 0.000 0.193 197 E C 1.385 177.993 176.600 0.014 0.000 0.989 197 E CA 1.346 57.752 56.400 0.010 0.000 0.800 197 E CB 0.010 29.714 29.700 0.008 0.000 0.746 197 E HN 0.203 nan 8.360 nan 0.000 0.452 198 D N -0.012 120.389 120.400 0.001 0.000 2.133 198 D HA -0.141 4.496 4.640 -0.004 0.000 0.195 198 D C 1.973 178.287 176.300 0.023 0.000 0.997 198 D CA 1.181 55.175 54.000 -0.009 0.000 0.840 198 D CB -0.468 40.302 40.800 -0.051 0.000 0.947 198 D HN 0.060 nan 8.370 nan 0.000 0.452 199 S N -0.444 115.270 115.700 0.023 0.000 2.368 199 S HA -0.082 4.385 4.470 -0.004 0.000 0.225 199 S C 2.092 176.745 174.600 0.088 0.000 1.030 199 S CA 0.618 58.852 58.200 0.056 0.000 0.999 199 S CB -0.182 63.037 63.200 0.032 0.000 0.844 199 S HN 0.186 nan 8.310 nan 0.000 0.459 200 I N 1.342 121.947 120.570 0.058 0.000 2.252 200 I HA -0.108 4.060 4.170 -0.004 0.000 0.245 200 I C 2.762 178.920 176.117 0.067 0.000 1.102 200 I CA 1.025 62.356 61.300 0.053 0.000 1.385 200 I CB -0.537 37.483 38.000 0.033 0.000 1.064 200 I HN 0.340 nan 8.210 nan 0.000 0.414 201 A N 0.720 123.584 122.820 0.072 0.000 1.877 201 A HA -0.253 4.065 4.320 -0.004 0.000 0.216 201 A C 2.228 179.887 177.584 0.124 0.000 1.186 201 A CA 1.485 53.570 52.037 0.080 0.000 0.620 201 A CB -0.975 18.062 19.000 0.063 0.000 0.822 201 A HN 0.414 nan 8.150 nan 0.000 0.443 202 F N 1.298 121.229 119.950 -0.031 0.000 2.186 202 F HA -0.108 4.417 4.527 -0.004 0.000 0.299 202 F C 2.582 178.403 175.800 0.036 0.000 1.090 202 F CA 1.500 59.474 58.000 -0.043 0.000 1.307 202 F CB -0.270 38.646 39.000 -0.140 0.000 1.019 202 F HN 0.198 nan 8.300 nan 0.000 0.489 203 S N 0.275 116.018 115.700 0.072 0.000 2.370 203 S HA -0.204 4.264 4.470 -0.004 0.000 0.226 203 S C 2.028 176.612 174.600 -0.027 0.000 1.033 203 S CA 1.312 59.519 58.200 0.012 0.000 1.011 203 S CB -0.335 62.903 63.200 0.064 0.000 0.852 203 S HN 0.386 nan 8.310 nan 0.000 0.457 204 R N -0.168 120.339 120.500 0.013 0.000 2.091 204 R HA -0.082 4.255 4.340 -0.004 0.000 0.238 204 R C 2.068 178.373 176.300 0.008 0.000 1.136 204 R CA 1.504 57.617 56.100 0.021 0.000 0.959 204 R CB -0.476 29.848 30.300 0.040 0.000 0.856 204 R HN 0.408 nan 8.270 nan 0.000 0.437 205 F N 1.546 121.397 119.950 -0.165 0.000 2.102 205 F HA -0.162 4.363 4.527 -0.004 0.000 0.298 205 F C 1.903 177.554 175.800 -0.248 0.000 1.105 205 F CA 1.444 59.333 58.000 -0.186 0.000 1.239 205 F CB -0.191 38.603 39.000 -0.343 0.000 0.991 205 F HN -0.103 nan 8.300 nan 0.000 0.474 206 L N -0.084 120.857 121.223 -0.470 0.000 2.083 206 L HA -0.210 4.127 4.340 -0.004 0.000 0.209 206 L C 2.491 179.196 176.870 -0.276 0.000 1.083 206 L CA 1.826 56.279 54.840 -0.646 0.000 0.752 206 L CB -0.891 40.684 42.059 -0.808 0.000 0.899 206 L HN 0.253 nan 8.230 nan 0.000 0.433 207 E N 0.397 120.519 120.200 -0.129 0.000 2.051 207 E HA -0.274 4.074 4.350 -0.004 0.000 0.192 207 E C 2.180 178.728 176.600 -0.087 0.000 0.991 207 E CA 1.325 57.702 56.400 -0.040 0.000 0.799 207 E CB -0.146 29.557 29.700 0.004 0.000 0.748 207 E HN 0.368 nan 8.360 nan 0.000 0.449 208 F N 1.592 121.391 119.950 -0.251 0.000 2.120 208 F HA -0.238 4.286 4.527 -0.004 0.000 0.300 208 F C 2.215 177.827 175.800 -0.314 0.000 1.095 208 F CA 2.168 59.999 58.000 -0.281 0.000 1.249 208 F CB -0.719 38.109 39.000 -0.287 0.000 0.995 208 F HN -0.031 nan 8.300 nan 0.000 0.480 209 T N 0.197 114.440 114.554 -0.519 0.000 2.737 209 T HA -0.177 4.171 4.350 -0.004 0.000 0.265 209 T C 1.436 175.983 174.700 -0.254 0.000 1.038 209 T CA 1.577 63.418 62.100 -0.432 0.000 1.144 209 T CB -0.469 68.206 68.868 -0.323 0.000 0.866 209 T HN 0.255 nan 8.240 nan 0.000 0.434 210 D N 1.270 121.602 120.400 -0.113 0.000 2.133 210 D HA -0.094 4.544 4.640 -0.004 0.000 0.195 210 D C 2.190 178.338 176.300 -0.254 0.000 0.997 210 D CA 0.870 54.816 54.000 -0.091 0.000 0.840 210 D CB -0.468 40.373 40.800 0.067 0.000 0.947 210 D HN 0.227 nan 8.370 nan 0.000 0.452 211 N N 0.632 119.087 118.700 -0.407 0.000 2.084 211 N HA -0.133 4.605 4.740 -0.004 0.000 0.190 211 N C 1.833 176.976 175.510 -0.611 0.000 1.030 211 N CA 0.814 53.441 53.050 -0.705 0.000 0.849 211 N CB -0.280 37.398 38.487 -1.349 0.000 1.012 211 N HN 0.423 nan 8.380 nan 0.000 0.423 212 Q N 0.385 119.892 119.800 -0.489 0.000 2.084 212 Q HA -0.031 4.307 4.340 -0.004 0.000 0.202 212 Q C 2.265 178.235 176.000 -0.051 0.000 0.978 212 Q CA 0.870 56.649 55.803 -0.040 0.000 0.844 212 Q CB -0.144 28.655 28.738 0.103 0.000 0.898 212 Q HN 0.362 nan 8.270 nan 0.000 0.426 213 L N 0.607 121.671 121.223 -0.265 0.000 2.046 213 L HA -0.211 4.126 4.340 -0.004 0.000 0.208 213 L C 2.334 179.073 176.870 -0.218 0.000 1.077 213 L CA 1.278 55.912 54.840 -0.344 0.000 0.747 213 L CB -0.367 41.396 42.059 -0.493 0.000 0.896 213 L HN 0.139 nan 8.230 nan 0.000 0.432 214 K N -0.123 120.164 120.400 -0.188 0.000 2.057 214 K HA -0.244 4.073 4.320 -0.004 0.000 0.207 214 K C 2.053 178.643 176.600 -0.016 0.000 1.049 214 K CA 1.554 57.774 56.287 -0.113 0.000 0.931 214 K CB -0.145 32.295 32.500 -0.099 0.000 0.714 214 K HN 0.324 nan 8.250 nan 0.000 0.440 215 E N 1.246 121.473 120.200 0.046 0.000 2.051 215 E HA -0.188 4.160 4.350 -0.004 0.000 0.192 215 E C 2.050 178.684 176.600 0.056 0.000 0.991 215 E CA 0.869 57.355 56.400 0.144 0.000 0.799 215 E CB 0.006 29.936 29.700 0.383 0.000 0.748 215 E HN 0.210 nan 8.360 nan 0.000 0.449 216 L N 0.362 121.588 121.223 0.004 0.000 2.042 216 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 216 L C 2.654 179.712 176.870 0.314 0.000 1.076 216 L CA 1.257 56.140 54.840 0.072 0.000 0.749 216 L CB -0.426 41.664 42.059 0.051 0.000 0.893 216 L HN 0.227 nan 8.230 nan 0.000 0.432 217 A N -0.415 122.553 122.820 0.246 0.000 1.969 217 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 217 A C 2.390 180.028 177.584 0.090 0.000 1.169 217 A CA 1.983 54.149 52.037 0.216 0.000 0.635 217 A CB -0.695 18.348 19.000 0.071 0.000 0.810 217 A HN 0.540 nan 8.150 nan 0.000 0.445 218 T N -3.074 111.499 114.554 0.030 0.000 2.939 218 T HA 0.021 4.369 4.350 -0.004 0.000 0.254 218 T C 1.980 176.629 174.700 -0.086 0.000 1.041 218 T CA 0.754 62.845 62.100 -0.014 0.000 1.142 218 T CB -0.280 68.585 68.868 -0.006 0.000 0.874 218 T HN 0.423 nan 8.240 nan 0.000 0.452 219 R N 0.195 120.576 120.500 -0.199 0.000 2.096 219 R HA 0.012 4.350 4.340 -0.004 0.000 0.235 219 R C 0.016 175.919 176.300 -0.661 0.000 1.127 219 R CA 1.089 56.868 56.100 -0.535 0.000 0.968 219 R CB -0.183 29.577 30.300 -0.901 0.000 0.861 219 R HN 0.496 nan 8.270 nan 0.000 0.440 220 Y N -0.163 120.209 120.300 0.120 0.000 2.748 220 Y HA 0.274 4.822 4.550 -0.004 0.000 0.359 220 Y C -1.840 174.095 175.900 0.058 0.000 1.030 220 Y CA -2.728 55.454 58.100 0.137 0.000 1.169 220 Y CB 1.121 39.770 38.460 0.315 0.000 1.127 220 Y HN -0.002 nan 8.280 nan 0.000 0.644 221 P HA -0.074 nan 4.420 nan 0.000 0.241 221 P C 1.310 178.631 177.300 0.034 0.000 1.191 221 P CA 1.018 64.152 63.100 0.056 0.000 0.771 221 P CB 0.108 31.826 31.700 0.031 0.000 0.929 222 T N -3.289 111.294 114.554 0.047 0.000 3.118 222 T HA 0.018 4.366 4.350 -0.004 0.000 0.260 222 T C 0.893 175.555 174.700 -0.063 0.000 1.139 222 T CA -0.224 61.885 62.100 0.015 0.000 1.085 222 T CB -1.113 67.785 68.868 0.049 0.000 0.934 222 T HN -0.082 nan 8.240 nan 0.000 0.518 223 V N 2.369 122.182 119.914 -0.169 0.000 2.644 223 V HA 0.096 4.214 4.120 -0.004 0.000 0.305 223 V C 0.802 176.744 176.094 -0.254 0.000 1.053 223 V CA 0.344 62.383 62.300 -0.435 0.000 1.186 223 V CB 0.387 31.674 31.823 -0.893 0.000 0.895 223 V HN 0.352 nan 8.190 nan 0.000 0.490 224 K N 4.016 124.268 120.400 -0.245 0.000 2.355 224 K HA 0.309 4.627 4.320 -0.004 0.000 0.198 224 K C -0.090 176.349 176.600 -0.268 0.000 1.039 224 K CA 0.341 56.529 56.287 -0.164 0.000 1.075 224 K CB 0.312 32.786 32.500 -0.044 0.000 0.870 224 K HN 0.917 nan 8.250 nan 0.000 0.540 225 D N -1.015 119.150 120.400 -0.392 0.000 2.706 225 D HA 0.293 4.931 4.640 -0.004 0.000 0.225 225 D C -1.701 174.469 176.300 -0.215 0.000 1.241 225 D CA -0.526 53.313 54.000 -0.269 0.000 0.784 225 D CB 0.923 41.339 40.800 -0.640 0.000 1.521 225 D HN -0.243 nan 8.370 nan 0.000 0.461 226 F N 2.388 122.330 119.950 -0.014 0.000 2.477 226 F HA 0.482 5.007 4.527 -0.004 0.000 0.335 226 F C -0.837 174.999 175.800 0.059 0.000 1.130 226 F CA -0.689 57.280 58.000 -0.052 0.000 0.948 226 F CB 1.586 40.456 39.000 -0.218 0.000 1.154 226 F HN 0.353 nan 8.300 nan 0.000 0.439 227 W N 6.385 127.691 121.300 0.011 0.000 2.299 227 W HA 0.567 5.225 4.660 -0.003 0.000 0.319 227 W C -1.445 174.997 176.519 -0.129 0.000 1.008 227 W CA -1.013 56.394 57.345 0.102 0.000 1.384 227 W CB 0.539 30.153 29.460 0.256 0.000 1.220 227 W HN 0.284 nan 8.180 nan 0.000 0.402 228 F N 4.814 124.686 119.950 -0.130 0.000 2.429 228 F HA 0.238 4.763 4.527 -0.004 0.000 0.348 228 F C 0.783 176.308 175.800 -0.458 0.000 1.109 228 F CA 0.509 58.387 58.000 -0.203 0.000 1.232 228 F CB 0.694 39.594 39.000 -0.166 0.000 1.157 228 F HN 0.198 nan 8.300 nan 0.000 0.564 229 D N -0.228 120.061 120.400 -0.184 0.000 2.592 229 D HA 0.460 5.098 4.640 -0.004 0.000 0.263 229 D C 0.182 176.389 176.300 -0.155 0.000 1.132 229 D CA 0.019 53.933 54.000 -0.143 0.000 0.996 229 D CB 1.879 42.672 40.800 -0.011 0.000 1.442 229 D HN 0.659 nan 8.370 nan 0.000 0.486 230 G N 0.303 108.908 108.800 -0.324 0.000 2.273 230 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.280 230 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.280 230 G C 0.563 174.927 174.900 -0.893 0.000 1.047 230 G CA 1.076 45.529 45.100 -1.078 0.000 0.869 230 G HN 0.757 nan 8.290 nan 0.000 0.502 231 T N -3.660 110.548 114.554 -0.578 0.000 3.129 231 T HA 0.290 4.638 4.350 -0.004 0.000 0.267 231 T C 1.483 176.098 174.700 -0.142 0.000 1.018 231 T CA 0.661 62.603 62.100 -0.263 0.000 0.903 231 T CB -0.395 68.412 68.868 -0.102 0.000 1.067 231 T HN 0.933 nan 8.240 nan 0.000 0.549 232 W N 0.669 122.019 121.300 0.083 0.000 3.047 232 W HA 0.446 5.104 4.660 -0.004 0.000 0.250 232 W C -0.439 176.133 176.519 0.089 0.000 1.314 232 W CA -0.976 56.423 57.345 0.089 0.000 1.540 232 W CB -0.447 29.080 29.460 0.112 0.000 1.127 232 W HN -0.037 nan 8.180 nan 0.000 0.679 233 D N 0.828 121.278 120.400 0.083 0.000 2.339 233 D HA 0.180 4.818 4.640 -0.004 0.000 0.245 233 D C 1.535 177.859 176.300 0.039 0.000 1.115 233 D CA 0.680 54.767 54.000 0.145 0.000 0.917 233 D CB 1.650 42.488 40.800 0.064 0.000 1.192 233 D HN 0.055 nan 8.370 nan 0.000 0.428 234 A N 1.617 124.452 122.820 0.025 0.000 1.978 234 A HA -0.213 4.104 4.320 -0.004 0.000 0.220 234 A C 2.108 179.606 177.584 -0.144 0.000 1.170 234 A CA 2.244 54.260 52.037 -0.034 0.000 0.636 234 A CB -0.616 18.366 19.000 -0.031 0.000 0.810 234 A HN 0.597 nan 8.150 nan 0.000 0.448 235 S N -0.292 115.223 115.700 -0.308 0.000 2.370 235 S HA -0.156 4.312 4.470 -0.004 0.000 0.226 235 S C 1.724 176.102 174.600 -0.371 0.000 1.033 235 S CA 1.605 59.427 58.200 -0.630 0.000 1.011 235 S CB -0.984 61.428 63.200 -1.314 0.000 0.852 235 S HN 0.288 nan 8.310 nan 0.000 0.457 236 V N 2.594 122.418 119.914 -0.149 0.000 2.323 236 V HA -0.082 4.036 4.120 -0.004 0.000 0.244 236 V C 2.718 178.815 176.094 0.005 0.000 1.041 236 V CA 1.903 64.210 62.300 0.010 0.000 1.025 236 V CB -0.785 31.054 31.823 0.027 0.000 0.656 236 V HN 0.547 nan 8.190 nan 0.000 0.451 237 K N 0.598 120.995 120.400 -0.005 0.000 2.074 237 K HA -0.247 4.071 4.320 -0.004 0.000 0.209 237 K C 1.996 178.610 176.600 0.024 0.000 1.048 237 K CA 1.794 58.090 56.287 0.016 0.000 0.926 237 K CB -0.115 32.402 32.500 0.028 0.000 0.713 237 K HN 0.384 nan 8.250 nan 0.000 0.444 238 K N 0.070 120.477 120.400 0.011 0.000 2.459 238 K HA 0.050 4.367 4.320 -0.004 0.000 0.193 238 K C 0.276 176.942 176.600 0.109 0.000 1.030 238 K CA 0.163 56.476 56.287 0.044 0.000 1.026 238 K CB 0.233 32.738 32.500 0.008 0.000 0.809 238 K HN 0.167 nan 8.250 nan 0.000 0.504 239 N N 0.887 119.647 118.700 0.099 0.000 2.839 239 N HA 0.046 4.784 4.740 -0.004 0.000 0.314 239 N C 0.788 176.239 175.510 -0.098 0.000 1.449 239 N CA -0.028 53.095 53.050 0.121 0.000 1.050 239 N CB 1.300 39.879 38.487 0.153 0.000 1.364 239 N HN 0.193 nan 8.380 nan 0.000 0.512 240 G N 0.969 109.756 108.800 -0.021 0.000 2.442 240 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.219 240 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.219 240 G C 1.414 176.124 174.900 -0.317 0.000 1.141 240 G CA 0.360 45.402 45.100 -0.096 0.000 0.763 240 G HN 0.623 nan 8.290 nan 0.000 0.554 241 W N 0.008 120.979 121.300 -0.548 0.000 2.342 241 W HA -0.121 4.537 4.660 -0.004 0.000 0.297 241 W C 2.005 178.294 176.519 -0.384 0.000 1.213 241 W CA 0.843 57.572 57.345 -1.026 0.000 1.251 241 W CB -1.210 27.633 29.460 -1.028 0.000 1.136 241 W HN 0.301 nan 8.180 nan 0.000 0.526 242 W N 3.784 123.920 121.300 -1.941 0.000 2.388 242 W HA -0.185 4.473 4.660 -0.004 0.000 0.294 242 W C 3.039 179.097 176.519 -0.769 0.000 1.212 242 W CA 3.733 60.067 57.345 -1.686 0.000 1.271 242 W CB -0.573 27.939 29.460 -1.581 0.000 1.126 242 W HN -0.004 nan 8.180 nan 0.000 0.535 243 T N -1.226 112.955 114.554 -0.621 0.000 2.746 243 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 243 T C 1.938 176.237 174.700 -0.667 0.000 1.039 243 T CA 1.968 63.657 62.100 -0.684 0.000 1.142 243 T CB -1.022 67.624 68.868 -0.369 0.000 0.866 243 T HN 0.145 nan 8.240 nan 0.000 0.444 244 A N 1.577 124.133 122.820 -0.440 0.000 1.902 244 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 244 A C 2.237 179.631 177.584 -0.316 0.000 1.181 244 A CA 2.155 54.029 52.037 -0.272 0.000 0.623 244 A CB -1.339 17.659 19.000 -0.003 0.000 0.818 244 A HN 0.865 nan 8.150 nan 0.000 0.443 245 H N 0.016 118.808 119.070 -0.463 0.000 2.353 245 H HA 0.067 4.621 4.556 -0.004 0.000 0.300 245 H C 2.014 176.987 175.328 -0.590 0.000 1.090 245 H CA 1.952 57.748 56.048 -0.421 0.000 1.327 245 H CB -0.315 29.238 29.762 -0.347 0.000 1.383 245 H HN 0.353 nan 8.280 nan 0.000 0.508 246 A N 0.760 122.830 122.820 -1.251 0.000 1.898 246 A HA -0.192 4.125 4.320 -0.004 0.000 0.216 246 A C 2.409 179.481 177.584 -0.854 0.000 1.181 246 A CA 1.644 52.912 52.037 -1.282 0.000 0.620 246 A CB -0.778 17.209 19.000 -1.687 0.000 0.819 246 A HN 0.721 nan 8.150 nan 0.000 0.442 247 E N -0.743 119.032 120.200 -0.708 0.000 2.058 247 E HA -0.326 4.022 4.350 -0.004 0.000 0.194 247 E C 2.184 178.557 176.600 -0.378 0.000 0.997 247 E CA 1.734 57.852 56.400 -0.470 0.000 0.801 247 E CB -0.165 29.303 29.700 -0.387 0.000 0.746 247 E HN 0.585 nan 8.360 nan 0.000 0.450 248 Q N 0.647 120.230 119.800 -0.362 0.000 2.079 248 Q HA -0.160 4.178 4.340 -0.004 0.000 0.200 248 Q C 2.188 178.024 176.000 -0.273 0.000 0.974 248 Q CA 2.045 57.697 55.803 -0.252 0.000 0.840 248 Q CB -0.377 28.260 28.738 -0.168 0.000 0.898 248 Q HN 0.441 nan 8.270 nan 0.000 0.430 249 M N -0.783 118.573 119.600 -0.406 0.000 2.106 249 M HA -0.201 4.276 4.480 -0.004 0.000 0.259 249 M C 1.540 177.644 176.300 -0.326 0.000 1.068 249 M CA 1.620 56.691 55.300 -0.381 0.000 1.100 249 M CB -0.066 32.178 32.600 -0.594 0.000 1.351 249 M HN 0.365 nan 8.290 nan 0.000 0.404 250 L N -0.221 120.764 121.223 -0.397 0.000 2.109 250 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 250 L C 2.380 179.113 176.870 -0.228 0.000 1.086 250 L CA 1.125 55.738 54.840 -0.378 0.000 0.760 250 L CB -0.481 41.233 42.059 -0.575 0.000 0.910 250 L HN 0.276 nan 8.230 nan 0.000 0.437 251 K N 0.069 120.348 120.400 -0.201 0.000 2.148 251 K HA -0.165 4.153 4.320 -0.004 0.000 0.204 251 K C 1.926 178.466 176.600 -0.100 0.000 1.050 251 K CA 1.166 57.376 56.287 -0.128 0.000 0.942 251 K CB -0.017 32.409 32.500 -0.122 0.000 0.724 251 K HN 0.340 nan 8.250 nan 0.000 0.446 252 E N 0.661 120.793 120.200 -0.113 0.000 2.153 252 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 252 E C 1.873 178.431 176.600 -0.070 0.000 0.988 252 E CA 0.808 57.159 56.400 -0.082 0.000 0.811 252 E CB 0.047 29.697 29.700 -0.084 0.000 0.746 252 E HN 0.244 nan 8.360 nan 0.000 0.466 253 L N 0.149 121.320 121.223 -0.088 0.000 2.209 253 L HA 0.013 4.351 4.340 -0.004 0.000 0.207 253 L C 0.305 177.154 176.870 -0.035 0.000 1.094 253 L CA 0.345 55.147 54.840 -0.063 0.000 0.790 253 L CB 0.666 42.675 42.059 -0.083 0.000 0.932 253 L HN -0.096 nan 8.230 nan 0.000 0.447 254 V N 0.427 120.320 119.914 -0.035 0.000 2.385 254 V HA 0.279 4.397 4.120 -0.004 0.000 0.277 254 V C -2.389 173.695 176.094 -0.017 0.000 1.012 254 V CA -1.572 60.724 62.300 -0.007 0.000 0.832 254 V CB 1.040 32.885 31.823 0.036 0.000 1.028 254 V HN -0.049 nan 8.190 nan 0.000 0.436 255 P HA 0.171 nan 4.420 nan 0.000 0.261 255 P C 1.136 178.426 177.300 -0.017 0.000 1.183 255 P CA 1.580 64.669 63.100 -0.018 0.000 0.761 255 P CB 0.525 32.218 31.700 -0.012 0.000 0.785 256 G N 1.815 110.601 108.800 -0.023 0.000 2.184 256 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.264 256 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.264 256 G C 0.340 175.221 174.900 -0.031 0.000 0.975 256 G CA -0.046 45.039 45.100 -0.024 0.000 0.642 256 G HN 0.657 nan 8.290 nan 0.000 0.536 257 V N 1.065 120.964 119.914 -0.026 0.000 2.814 257 V HA 0.431 4.548 4.120 -0.004 0.000 0.307 257 V C 1.005 177.076 176.094 -0.038 0.000 1.089 257 V CA 0.844 63.134 62.300 -0.015 0.000 1.212 257 V CB 0.952 32.800 31.823 0.041 0.000 0.912 257 V HN 1.538 nan 8.190 nan 0.000 0.497 258 A N 7.951 130.739 122.820 -0.053 0.000 2.306 258 A HA 0.784 5.102 4.320 -0.004 0.000 0.314 258 A C -0.700 176.933 177.584 0.081 0.000 1.164 258 A CA -0.629 51.365 52.037 -0.072 0.000 0.822 258 A CB 0.697 19.483 19.000 -0.356 0.000 1.130 258 A HN 0.655 nan 8.150 nan 0.000 0.496 259 I N 3.044 123.645 120.570 0.051 0.000 2.533 259 I HA 0.228 4.395 4.170 -0.004 0.000 0.290 259 I C -0.353 175.629 176.117 -0.225 0.000 1.056 259 I CA -0.782 60.538 61.300 0.034 0.000 1.057 259 I CB 1.589 39.561 38.000 -0.048 0.000 1.240 259 I HN 0.899 nan 8.210 nan 0.000 0.423 260 N N 3.778 122.295 118.700 -0.306 0.000 2.399 260 N HA 0.035 4.772 4.740 -0.004 0.000 0.250 260 N C 0.788 175.957 175.510 -0.567 0.000 1.272 260 N CA -0.112 52.446 53.050 -0.819 0.000 0.928 260 N CB 0.882 38.966 38.487 -0.672 0.000 1.158 260 N HN 0.570 nan 8.380 nan 0.000 0.463 261 S N 0.249 115.599 115.700 -0.584 0.000 2.461 261 S HA -0.069 4.398 4.470 -0.004 0.000 0.228 261 S C 1.696 175.850 174.600 -0.743 0.000 1.005 261 S CA 0.200 58.081 58.200 -0.532 0.000 0.942 261 S CB -0.268 62.691 63.200 -0.403 0.000 0.776 261 S HN 0.685 nan 8.310 nan 0.000 0.514 262 R N 0.470 120.566 120.500 -0.674 0.000 2.127 262 R HA -0.016 4.322 4.340 -0.004 0.000 0.238 262 R C 2.196 178.210 176.300 -0.476 0.000 1.134 262 R CA 1.196 56.890 56.100 -0.677 0.000 0.975 262 R CB -0.515 29.534 30.300 -0.419 0.000 0.865 262 R HN 0.468 nan 8.270 nan 0.000 0.447 263 L N 0.825 121.804 121.223 -0.408 0.000 2.127 263 L HA -0.117 4.220 4.340 -0.004 0.000 0.211 263 L C 0.274 176.910 176.870 -0.391 0.000 1.089 263 L CA 1.693 56.280 54.840 -0.421 0.000 0.757 263 L CB -0.134 41.546 42.059 -0.632 0.000 0.899 263 L HN -0.003 nan 8.230 nan 0.000 0.434 264 R N 0.377 120.634 120.500 -0.406 0.000 2.368 264 R HA 0.679 5.017 4.340 -0.004 0.000 0.302 264 R C -0.610 175.556 176.300 -0.223 0.000 1.002 264 R CA 0.222 56.127 56.100 -0.325 0.000 0.929 264 R CB 1.164 31.268 30.300 -0.326 0.000 1.073 264 R HN 0.247 nan 8.270 nan 0.000 0.464 265 A N 2.296 125.027 122.820 -0.148 0.000 2.414 265 A HA 0.458 4.775 4.320 -0.004 0.000 0.306 265 A C -0.643 176.932 177.584 -0.014 0.000 1.054 265 A CA -0.847 51.154 52.037 -0.061 0.000 0.724 265 A CB 1.359 20.341 19.000 -0.030 0.000 1.267 265 A HN 0.722 nan 8.150 nan 0.000 0.418 266 D N 0.475 120.896 120.400 0.034 0.000 2.511 266 D HA 0.247 4.885 4.640 -0.004 0.000 0.276 266 D C -0.015 176.382 176.300 0.162 0.000 1.220 266 D CA -0.195 53.864 54.000 0.099 0.000 1.077 266 D CB 0.087 40.929 40.800 0.069 0.000 1.126 266 D HN 0.319 nan 8.370 nan 0.000 0.583 267 D N -0.692 119.845 120.400 0.228 0.000 2.158 267 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 267 D C 1.298 177.692 176.300 0.156 0.000 0.995 267 D CA 1.303 55.465 54.000 0.269 0.000 0.846 267 D CB -0.077 40.832 40.800 0.181 0.000 0.941 267 D HN 0.245 nan 8.370 nan 0.000 0.456 268 K N -0.491 119.971 120.400 0.103 0.000 2.487 268 K HA 0.235 4.553 4.320 -0.004 0.000 0.192 268 K C 1.385 178.025 176.600 0.068 0.000 1.027 268 K CA 0.591 56.922 56.287 0.074 0.000 1.054 268 K CB 0.163 32.696 32.500 0.054 0.000 0.824 268 K HN 0.256 nan 8.250 nan 0.000 0.510 269 G N 1.421 110.266 108.800 0.074 0.000 2.159 269 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.256 269 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.256 269 G C 0.067 174.998 174.900 0.052 0.000 0.977 269 G CA 0.262 45.398 45.100 0.058 0.000 0.652 269 G HN 0.263 nan 8.290 nan 0.000 0.531 270 K N 1.029 121.461 120.400 0.054 0.000 2.368 270 K HA 0.567 4.885 4.320 -0.004 0.000 0.282 270 K C 0.908 177.541 176.600 0.054 0.000 1.035 270 K CA -0.132 56.190 56.287 0.059 0.000 0.973 270 K CB 0.264 32.800 32.500 0.060 0.000 0.957 270 K HN 0.430 nan 8.250 nan 0.000 0.474 271 R N 2.640 123.188 120.500 0.081 0.000 2.598 271 R HA 0.310 4.647 4.340 -0.004 0.000 0.279 271 R C 0.157 176.550 176.300 0.154 0.000 0.984 271 R CA -0.689 55.459 56.100 0.079 0.000 0.999 271 R CB 0.972 31.359 30.300 0.145 0.000 1.114 271 R HN 0.891 nan 8.270 nan 0.000 0.493 272 H N -0.092 118.917 119.070 -0.101 0.000 4.891 272 H HA -0.276 4.277 4.556 -0.004 0.000 0.059 272 H C -0.659 174.408 175.328 -0.435 0.000 0.587 272 H CA 2.429 58.332 56.048 -0.241 0.000 0.970 272 H CB -0.993 28.695 29.762 -0.124 0.000 0.535 272 H HN 0.438 nan 8.280 nan 0.000 0.802 273 F N 2.488 122.428 119.950 -0.016 0.000 2.443 273 F HA 0.298 4.822 4.527 -0.004 0.000 0.335 273 F C 0.651 176.422 175.800 -0.049 0.000 1.104 273 F CA -0.611 57.336 58.000 -0.088 0.000 1.013 273 F CB 0.940 39.858 39.000 -0.137 0.000 1.136 273 F HN 0.268 nan 8.300 nan 0.000 0.470 274 D N 0.177 120.634 120.400 0.094 0.000 2.380 274 D HA 0.054 4.691 4.640 -0.004 0.000 0.254 274 D C 0.872 177.216 176.300 0.073 0.000 1.288 274 D CA -0.411 53.625 54.000 0.060 0.000 1.008 274 D CB 0.240 41.055 40.800 0.025 0.000 1.099 274 D HN 0.336 nan 8.370 nan 0.000 0.537 275 S N -1.003 114.728 115.700 0.051 0.000 2.507 275 S HA -0.065 4.403 4.470 -0.004 0.000 0.235 275 S C 0.877 175.500 174.600 0.037 0.000 0.988 275 S CA 0.232 58.457 58.200 0.042 0.000 0.944 275 S CB -0.438 62.782 63.200 0.035 0.000 0.762 275 S HN 0.422 nan 8.310 nan 0.000 0.526 276 N N 0.580 119.305 118.700 0.041 0.000 2.270 276 N HA 0.173 4.911 4.740 -0.004 0.000 0.198 276 N C 1.109 176.652 175.510 0.055 0.000 1.117 276 N CA 0.617 53.690 53.050 0.039 0.000 0.845 276 N CB 0.724 39.230 38.487 0.032 0.000 0.980 276 N HN 0.463 nan 8.380 nan 0.000 0.486 277 G N 1.145 109.988 108.800 0.071 0.000 2.143 277 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.249 277 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.249 277 G C 0.068 175.079 174.900 0.184 0.000 0.981 277 G CA -0.202 44.948 45.100 0.083 0.000 0.665 277 G HN 0.297 nan 8.290 nan 0.000 0.528 278 R N -0.579 120.022 120.500 0.168 0.000 2.368 278 R HA 0.559 4.896 4.340 -0.004 0.000 0.302 278 R C 0.158 176.496 176.300 0.064 0.000 1.002 278 R CA -1.004 55.183 56.100 0.145 0.000 0.929 278 R CB 1.433 31.774 30.300 0.068 0.000 1.073 278 R HN 0.183 nan 8.270 nan 0.000 0.464 279 L N 3.685 124.868 121.223 -0.067 0.000 2.462 279 L HA 0.127 4.464 4.340 -0.004 0.000 0.272 279 L C -0.353 176.322 176.870 -0.326 0.000 1.166 279 L CA 1.056 55.573 54.840 -0.538 0.000 0.880 279 L CB 0.370 42.099 42.059 -0.550 0.000 1.142 279 L HN 0.549 nan 8.230 nan 0.000 0.473 280 M N 4.375 123.746 119.600 -0.382 0.000 2.367 280 M HA 0.578 5.055 4.480 -0.004 0.000 0.339 280 M C 0.812 176.921 176.300 -0.319 0.000 1.177 280 M CA 0.144 55.280 55.300 -0.274 0.000 1.068 280 M CB 1.350 33.804 32.600 -0.242 0.000 1.602 280 M HN 0.895 nan 8.290 nan 0.000 0.457 281 G N 1.784 110.426 108.800 -0.263 0.000 2.796 281 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.226 281 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.226 281 G C -0.297 174.476 174.900 -0.212 0.000 1.381 281 G CA -0.288 44.649 45.100 -0.272 0.000 0.867 281 G HN 0.796 nan 8.290 nan 0.000 0.552 282 D N -0.575 119.711 120.400 -0.190 0.000 2.366 282 D HA 0.222 4.860 4.640 -0.004 0.000 0.205 282 D C 0.734 177.091 176.300 0.096 0.000 1.022 282 D CA 2.091 56.060 54.000 -0.052 0.000 0.868 282 D CB 0.340 41.123 40.800 -0.029 0.000 0.953 282 D HN 0.657 nan 8.370 nan 0.000 0.514 283 Y N -1.554 118.713 120.300 -0.054 0.000 2.604 283 Y HA 0.430 4.978 4.550 -0.004 0.000 0.331 283 Y C -0.874 175.116 175.900 0.151 0.000 1.158 283 Y CA -1.336 56.830 58.100 0.109 0.000 1.056 283 Y CB 0.946 39.485 38.460 0.132 0.000 1.330 283 Y HN -0.394 nan 8.280 nan 0.000 0.457 284 E N 1.355 121.790 120.200 0.392 0.000 2.283 284 E HA 0.378 4.726 4.350 -0.004 0.000 0.278 284 E C -0.453 176.478 176.600 0.553 0.000 1.027 284 E CA 0.252 56.819 56.400 0.277 0.000 0.843 284 E CB 1.535 31.390 29.700 0.259 0.000 1.062 284 E HN 0.819 nan 8.360 nan 0.000 0.401 285 S N 1.611 117.562 115.700 0.419 0.000 2.952 285 S HA 0.246 4.713 4.470 -0.004 0.000 0.251 285 S C 1.003 175.903 174.600 0.501 0.000 1.021 285 S CA -0.117 58.428 58.200 0.575 0.000 1.067 285 S CB 0.584 64.020 63.200 0.393 0.000 1.002 285 S HN 0.453 nan 8.310 nan 0.000 0.574 286 G N 0.347 109.311 108.800 0.273 0.000 2.880 286 G HA2 0.119 4.077 3.960 -0.004 0.000 0.209 286 G HA3 0.119 4.077 3.960 -0.004 0.000 0.209 286 G C 0.006 174.914 174.900 0.014 0.000 1.157 286 G CA -0.111 45.009 45.100 0.034 0.000 0.779 286 G HN 0.594 nan 8.290 nan 0.000 0.539 287 Y N 1.286 121.801 120.300 0.358 0.000 2.636 287 Y HA 0.303 4.851 4.550 -0.003 0.000 0.334 287 Y C 0.519 176.651 175.900 0.387 0.000 1.286 287 Y CA -0.418 57.872 58.100 0.318 0.000 1.688 287 Y CB 0.280 38.930 38.460 0.316 0.000 1.662 287 Y HN 0.117 nan 8.280 nan 0.000 0.465 288 E N 3.420 123.896 120.200 0.460 0.000 2.114 288 E HA 0.334 4.682 4.350 -0.004 0.000 0.266 288 E C -0.058 176.786 176.600 0.405 0.000 0.896 288 E CA -0.611 56.096 56.400 0.511 0.000 0.750 288 E CB 0.397 30.413 29.700 0.527 0.000 1.121 288 E HN 0.612 nan 8.360 nan 0.000 0.413 289 R N 1.866 122.581 120.500 0.359 0.000 3.770 289 R HA -0.217 4.121 4.340 -0.004 0.000 0.305 289 R C -0.141 176.251 176.300 0.154 0.000 1.184 289 R CA 0.932 57.146 56.100 0.191 0.000 0.823 289 R CB -1.574 28.815 30.300 0.149 0.000 1.285 289 R HN 0.613 nan 8.270 nan 0.000 0.499 290 R N 0.089 120.715 120.500 0.210 0.000 2.629 290 R HA 0.560 4.898 4.340 -0.004 0.000 0.266 290 R C -1.462 174.974 176.300 0.227 0.000 1.051 290 R CA -0.744 55.481 56.100 0.208 0.000 0.895 290 R CB 1.482 31.941 30.300 0.264 0.000 1.246 290 R HN 0.044 nan 8.270 nan 0.000 0.459 291 L N 3.296 124.536 121.223 0.028 0.000 2.371 291 L HA 0.661 4.998 4.340 -0.004 0.000 0.262 291 L C -2.130 174.494 176.870 -0.411 0.000 1.006 291 L CA -2.177 52.473 54.840 -0.317 0.000 0.818 291 L CB 2.599 44.305 42.059 -0.588 0.000 1.354 291 L HN 0.572 nan 8.230 nan 0.000 0.415 292 P HA 0.033 nan 4.420 nan 0.000 0.271 292 P C -1.191 176.091 177.300 -0.030 0.000 1.218 292 P CA -0.228 62.595 63.100 -0.460 0.000 0.780 292 P CB 0.701 31.967 31.700 -0.724 0.000 0.901 293 D N 3.086 123.498 120.400 0.020 0.000 2.417 293 D HA 0.050 4.687 4.640 -0.004 0.000 0.250 293 D C -1.388 174.943 176.300 0.051 0.000 1.166 293 D CA -1.436 52.603 54.000 0.065 0.000 0.881 293 D CB 0.455 41.275 40.800 0.033 0.000 1.164 293 D HN 0.159 nan 8.370 nan 0.000 0.467 294 P HA -0.093 nan 4.420 nan 0.000 0.228 294 P C 0.680 177.994 177.300 0.023 0.000 1.151 294 P CA 0.431 63.542 63.100 0.020 0.000 0.770 294 P CB 0.349 32.006 31.700 -0.071 0.000 0.786 295 V N -0.760 119.157 119.914 0.005 0.000 2.908 295 V HA 0.053 4.171 4.120 -0.004 0.000 0.240 295 V C 1.853 177.949 176.094 0.002 0.000 1.117 295 V CA 1.243 63.548 62.300 0.009 0.000 1.133 295 V CB -0.472 31.350 31.823 -0.002 0.000 0.857 295 V HN 0.050 nan 8.190 nan 0.000 0.478 296 K N -0.015 120.383 120.400 -0.003 0.000 2.356 296 K HA 0.089 4.406 4.320 -0.004 0.000 0.195 296 K C 0.177 176.766 176.600 -0.018 0.000 1.037 296 K CA 0.556 56.839 56.287 -0.006 0.000 1.014 296 K CB 0.259 32.759 32.500 0.001 0.000 0.815 296 K HN 0.303 nan 8.250 nan 0.000 0.507 297 D N 0.865 121.246 120.400 -0.033 0.000 2.670 297 D HA 0.116 4.753 4.640 -0.004 0.000 0.255 297 D C 0.945 177.163 176.300 -0.136 0.000 1.286 297 D CA 0.008 53.972 54.000 -0.060 0.000 0.830 297 D CB 0.407 41.179 40.800 -0.047 0.000 1.065 297 D HN 0.041 nan 8.370 nan 0.000 0.486 298 L N 0.712 121.854 121.223 -0.136 0.000 2.450 298 L HA -0.149 4.189 4.340 -0.004 0.000 0.224 298 L C 2.495 179.182 176.870 -0.304 0.000 1.149 298 L CA 0.848 55.550 54.840 -0.231 0.000 0.816 298 L CB -0.296 41.663 42.059 -0.167 0.000 0.932 298 L HN 0.125 nan 8.230 nan 0.000 0.449 299 K N 0.671 120.922 120.400 -0.248 0.000 2.160 299 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 299 K C 1.827 177.974 176.600 -0.756 0.000 1.047 299 K CA 1.884 57.968 56.287 -0.338 0.000 0.930 299 K CB -0.899 31.515 32.500 -0.143 0.000 0.720 299 K HN 0.352 nan 8.250 nan 0.000 0.450 300 V N 0.762 120.280 119.914 -0.659 0.000 2.720 300 V HA -0.196 3.922 4.120 -0.004 0.000 0.256 300 V C 2.350 177.974 176.094 -0.784 0.000 1.082 300 V CA 2.061 63.801 62.300 -0.934 0.000 1.101 300 V CB -1.447 29.898 31.823 -0.796 0.000 0.693 300 V HN 0.583 nan 8.190 nan 0.000 0.479 301 T N -2.191 112.055 114.554 -0.514 0.000 3.113 301 T HA -0.109 4.239 4.350 -0.004 0.000 0.263 301 T C 1.686 176.247 174.700 -0.232 0.000 1.143 301 T CA 1.416 63.347 62.100 -0.282 0.000 1.090 301 T CB -0.472 68.129 68.868 -0.445 0.000 0.922 301 T HN 0.659 nan 8.240 nan 0.000 0.521 302 Q N 0.044 119.570 119.800 -0.457 0.000 2.432 302 Q HA 0.192 4.530 4.340 -0.004 0.000 0.205 302 Q C -0.190 175.878 176.000 0.114 0.000 0.945 302 Q CA 0.184 55.888 55.803 -0.164 0.000 0.924 302 Q CB 0.111 28.765 28.738 -0.140 0.000 1.016 302 Q HN 0.923 nan 8.270 nan 0.000 0.503 303 W N -1.210 120.248 121.300 0.264 0.000 3.029 303 W HA 0.496 5.154 4.660 -0.003 0.000 0.339 303 W C -1.163 175.593 176.519 0.395 0.000 1.198 303 W CA -1.284 56.237 57.345 0.293 0.000 1.148 303 W CB 0.450 30.091 29.460 0.303 0.000 1.451 303 W HN -0.327 nan 8.180 nan 0.000 0.564 304 D N 2.118 122.887 120.400 0.615 0.000 2.372 304 D HA 0.168 4.806 4.640 -0.004 0.000 0.243 304 D C -0.177 176.623 176.300 0.834 0.000 1.121 304 D CA 0.785 55.112 54.000 0.545 0.000 0.898 304 D CB 0.589 41.602 40.800 0.354 0.000 1.202 304 D HN 0.569 nan 8.370 nan 0.000 0.428 305 W N 0.676 122.303 121.300 0.545 0.000 3.248 305 W HA 0.494 5.151 4.660 -0.005 0.000 0.311 305 W C -1.462 175.383 176.519 0.543 0.000 1.258 305 W CA -0.863 56.861 57.345 0.631 0.000 1.191 305 W CB 0.917 30.788 29.460 0.685 0.000 1.389 305 W HN 0.286 nan 8.180 nan 0.000 0.561 306 E N 1.789 122.458 120.200 0.781 0.000 2.263 306 E HA 0.593 4.941 4.350 -0.004 0.000 0.268 306 E C -1.200 175.824 176.600 0.707 0.000 0.884 306 E CA -0.459 56.253 56.400 0.520 0.000 0.766 306 E CB 2.225 32.267 29.700 0.570 0.000 1.196 306 E HN 0.622 nan 8.360 nan 0.000 0.416 307 A N 2.604 125.734 122.820 0.516 0.000 2.282 307 A HA 0.705 5.023 4.320 -0.004 0.000 0.319 307 A C -0.271 177.571 177.584 0.430 0.000 1.121 307 A CA -0.519 51.864 52.037 0.578 0.000 0.836 307 A CB 0.516 19.832 19.000 0.527 0.000 1.146 307 A HN 0.794 nan 8.150 nan 0.000 0.494 308 C N 0.448 120.045 119.300 0.495 0.000 2.889 308 C HA 0.955 5.413 4.460 -0.004 0.000 0.307 308 C C -0.467 174.803 174.990 0.468 0.000 1.251 308 C CA -0.790 58.531 59.018 0.504 0.000 1.593 308 C CB 0.430 28.581 27.740 0.686 0.000 2.104 308 C HN 1.223 nan 8.230 nan 0.000 0.476 309 M N 1.349 121.156 119.600 0.346 0.000 2.578 309 M HA 0.752 5.229 4.480 -0.004 0.000 0.276 309 M C -0.570 175.553 176.300 -0.296 0.000 1.245 309 M CA -0.176 55.150 55.300 0.044 0.000 0.871 309 M CB 2.030 34.630 32.600 -0.001 0.000 1.722 309 M HN 0.870 nan 8.290 nan 0.000 0.473 310 T N -1.244 112.961 114.554 -0.583 0.000 2.952 310 T HA 0.636 4.983 4.350 -0.004 0.000 0.286 310 T C 0.670 175.065 174.700 -0.509 0.000 1.024 310 T CA -0.878 60.772 62.100 -0.750 0.000 1.029 310 T CB 1.636 69.859 68.868 -1.076 0.000 1.094 310 T HN 0.717 nan 8.240 nan 0.000 0.515 311 I N 0.560 120.811 120.570 -0.532 0.000 2.296 311 I HA 0.143 4.311 4.170 -0.004 0.000 0.242 311 I C -1.566 174.152 176.117 -0.664 0.000 1.087 311 I CA -0.540 60.453 61.300 -0.511 0.000 1.393 311 I CB -0.817 36.934 38.000 -0.416 0.000 1.093 311 I HN 0.442 nan 8.210 nan 0.000 0.421 312 P HA -0.044 nan 4.420 nan 0.000 0.275 312 P C 0.525 177.500 177.300 -0.541 0.000 1.270 312 P CA 0.140 62.723 63.100 -0.862 0.000 0.791 312 P CB 0.439 31.430 31.700 -1.181 0.000 1.089 313 E N -0.237 119.729 120.200 -0.391 0.000 2.077 313 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 313 E C 0.212 176.643 176.600 -0.282 0.000 0.989 313 E CA 1.121 57.369 56.400 -0.253 0.000 0.800 313 E CB -0.017 29.588 29.700 -0.158 0.000 0.746 313 E HN 0.249 nan 8.360 nan 0.000 0.452 314 N N 0.248 118.754 118.700 -0.322 0.000 2.884 314 N HA 0.029 4.767 4.740 -0.004 0.000 0.211 314 N C -2.155 173.204 175.510 -0.252 0.000 1.442 314 N CA -0.180 52.702 53.050 -0.280 0.000 0.757 314 N CB 0.593 39.020 38.487 -0.099 0.000 1.461 314 N HN -0.067 nan 8.380 nan 0.000 0.557 315 Q N 0.959 120.505 119.800 -0.423 0.000 2.292 315 Q HA 0.294 4.632 4.340 -0.004 0.000 0.270 315 Q C -0.069 175.710 176.000 -0.368 0.000 1.024 315 Q CA -0.348 55.329 55.803 -0.210 0.000 0.768 315 Q CB 1.260 29.923 28.738 -0.124 0.000 1.250 315 Q HN 0.477 nan 8.270 nan 0.000 0.447 316 W N 1.592 122.806 121.300 -0.143 0.000 2.780 316 W HA 0.259 4.917 4.660 -0.003 0.000 0.272 316 W C 1.348 177.773 176.519 -0.157 0.000 1.116 316 W CA 0.346 57.462 57.345 -0.381 0.000 1.600 316 W CB -0.001 28.890 29.460 -0.950 0.000 1.086 316 W HN 0.650 nan 8.180 nan 0.000 0.584 317 G N -0.229 108.630 108.800 0.098 0.000 2.606 317 G HA2 0.081 4.038 3.960 -0.004 0.000 0.252 317 G HA3 0.081 4.038 3.960 -0.004 0.000 0.252 317 G C -1.392 173.780 174.900 0.453 0.000 1.206 317 G CA -0.592 44.684 45.100 0.292 0.000 0.861 317 G HN 0.045 nan 8.290 nan 0.000 0.561 318 Y N 1.451 122.029 120.300 0.464 0.000 2.729 318 Y HA 0.100 4.647 4.550 -0.004 0.000 0.331 318 Y C 0.495 176.621 175.900 0.378 0.000 1.208 318 Y CA 0.250 58.568 58.100 0.363 0.000 1.521 318 Y CB 0.001 38.633 38.460 0.288 0.000 1.233 318 Y HN 0.498 nan 8.280 nan 0.000 0.539 319 H N 7.463 126.391 119.070 -0.236 0.000 2.466 319 H HA 0.199 4.753 4.556 -0.004 0.000 0.338 319 H C 0.533 175.495 175.328 -0.611 0.000 1.091 319 H CA -0.503 55.449 56.048 -0.160 0.000 1.207 319 H CB 1.644 31.503 29.762 0.162 0.000 1.466 319 H HN 0.906 nan 8.280 nan 0.000 0.493 320 K N 2.345 122.563 120.400 -0.302 0.000 2.283 320 K HA -0.076 4.241 4.320 -0.004 0.000 0.202 320 K C -0.265 176.370 176.600 0.058 0.000 1.048 320 K CA 0.941 57.136 56.287 -0.152 0.000 0.948 320 K CB 0.496 33.039 32.500 0.071 0.000 0.742 320 K HN 0.180 nan 8.250 nan 0.000 0.458 321 D N -0.085 120.548 120.400 0.389 0.000 2.432 321 D HA 0.087 4.725 4.640 -0.004 0.000 0.265 321 D C -0.746 175.709 176.300 0.258 0.000 1.160 321 D CA -0.702 53.461 54.000 0.272 0.000 0.911 321 D CB 0.143 41.100 40.800 0.262 0.000 1.052 321 D HN 0.132 nan 8.370 nan 0.000 0.508 322 W N 1.857 123.125 121.300 -0.053 0.000 3.180 322 W HA 0.031 4.688 4.660 -0.005 0.000 0.254 322 W C 2.065 178.515 176.519 -0.116 0.000 1.318 322 W CA 0.158 57.429 57.345 -0.124 0.000 1.608 322 W CB -0.521 28.872 29.460 -0.111 0.000 1.124 322 W HN 0.420 nan 8.180 nan 0.000 0.694 323 S N -1.117 114.651 115.700 0.113 0.000 2.561 323 S HA -0.036 4.432 4.470 -0.004 0.000 0.225 323 S C 1.570 176.167 174.600 -0.005 0.000 0.977 323 S CA 0.460 58.686 58.200 0.043 0.000 0.926 323 S CB -0.492 62.738 63.200 0.049 0.000 0.769 323 S HN 0.272 nan 8.310 nan 0.000 0.533 324 L N 1.810 123.011 121.223 -0.037 0.000 2.492 324 L HA 0.205 4.543 4.340 -0.004 0.000 0.223 324 L C 1.219 178.029 176.870 -0.099 0.000 1.132 324 L CA 0.409 55.206 54.840 -0.070 0.000 0.850 324 L CB -0.381 41.615 42.059 -0.105 0.000 0.966 324 L HN 0.559 nan 8.230 nan 0.000 0.454 325 S N -2.746 112.876 115.700 -0.130 0.000 2.671 325 S HA 0.333 4.801 4.470 -0.004 0.000 0.277 325 S C -1.056 173.473 174.600 -0.118 0.000 1.165 325 S CA -0.795 57.328 58.200 -0.128 0.000 0.822 325 S CB 1.265 64.343 63.200 -0.202 0.000 1.150 325 S HN 0.023 nan 8.310 nan 0.000 0.479 326 Y N 1.483 121.676 120.300 -0.179 0.000 2.425 326 Y HA 0.502 5.049 4.550 -0.005 0.000 0.331 326 Y C -0.518 175.237 175.900 -0.242 0.000 1.157 326 Y CA -0.067 57.932 58.100 -0.168 0.000 1.372 326 Y CB 0.588 38.967 38.460 -0.136 0.000 1.253 326 Y HN 0.561 nan 8.280 nan 0.000 0.536 327 V N 7.675 126.918 119.914 -1.119 0.000 2.347 327 V HA 0.250 4.368 4.120 -0.004 0.000 0.280 327 V C -0.284 175.207 176.094 -1.005 0.000 1.021 327 V CA -1.226 60.545 62.300 -0.883 0.000 0.847 327 V CB 1.067 32.590 31.823 -0.499 0.000 0.990 327 V HN 0.678 nan 8.190 nan 0.000 0.444 328 K N 2.672 122.731 120.400 -0.569 0.000 2.355 328 K HA 0.311 4.628 4.320 -0.004 0.000 0.270 328 K C 0.694 177.188 176.600 -0.176 0.000 1.003 328 K CA -0.129 56.007 56.287 -0.251 0.000 0.957 328 K CB 0.581 33.002 32.500 -0.131 0.000 0.939 328 K HN 0.855 nan 8.250 nan 0.000 0.482 329 T N -0.648 113.870 114.554 -0.060 0.000 2.874 329 T HA 0.175 4.523 4.350 -0.004 0.000 0.281 329 T C -1.913 172.772 174.700 -0.025 0.000 0.994 329 T CA -1.918 60.167 62.100 -0.025 0.000 1.015 329 T CB 1.148 70.029 68.868 0.022 0.000 1.028 329 T HN 0.221 nan 8.240 nan 0.000 0.523 330 P HA 0.013 nan 4.420 nan 0.000 0.216 330 P C 1.539 178.811 177.300 -0.047 0.000 1.150 330 P CA 0.940 64.028 63.100 -0.020 0.000 0.837 330 P CB -0.112 31.594 31.700 0.011 0.000 0.786 331 I N -0.596 119.960 120.570 -0.024 0.000 2.394 331 I HA -0.199 3.968 4.170 -0.004 0.000 0.251 331 I C 2.147 178.257 176.117 -0.012 0.000 1.136 331 I CA 1.370 62.659 61.300 -0.019 0.000 1.425 331 I CB -0.577 37.447 38.000 0.039 0.000 1.079 331 I HN 0.009 nan 8.210 nan 0.000 0.425 332 E N 0.252 120.441 120.200 -0.018 0.000 2.106 332 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 332 E C 2.326 178.876 176.600 -0.084 0.000 0.984 332 E CA 1.067 57.445 56.400 -0.037 0.000 0.806 332 E CB 0.073 29.779 29.700 0.011 0.000 0.750 332 E HN 0.294 nan 8.360 nan 0.000 0.458 333 V N 1.236 121.097 119.914 -0.088 0.000 2.323 333 V HA -0.224 3.894 4.120 -0.004 0.000 0.244 333 V C 2.188 178.197 176.094 -0.142 0.000 1.041 333 V CA 1.373 63.607 62.300 -0.111 0.000 1.025 333 V CB -0.325 31.436 31.823 -0.103 0.000 0.656 333 V HN 0.248 nan 8.190 nan 0.000 0.451 334 I N 0.288 120.756 120.570 -0.170 0.000 2.264 334 I HA -0.262 3.906 4.170 -0.004 0.000 0.248 334 I C 2.472 178.447 176.117 -0.236 0.000 1.111 334 I CA 1.891 63.032 61.300 -0.265 0.000 1.382 334 I CB -0.502 37.179 38.000 -0.531 0.000 1.060 334 I HN 0.394 nan 8.210 nan 0.000 0.418 335 D N 1.271 121.494 120.400 -0.295 0.000 2.104 335 D HA -0.210 4.428 4.640 -0.004 0.000 0.194 335 D C 2.315 178.353 176.300 -0.437 0.000 0.994 335 D CA 1.564 55.126 54.000 -0.731 0.000 0.830 335 D CB 0.067 40.478 40.800 -0.647 0.000 0.959 335 D HN 0.309 nan 8.370 nan 0.000 0.452 336 R N -0.052 120.300 120.500 -0.246 0.000 2.092 336 R HA -0.031 4.306 4.340 -0.004 0.000 0.231 336 R C 2.682 178.879 176.300 -0.172 0.000 1.119 336 R CA 0.795 56.793 56.100 -0.170 0.000 0.970 336 R CB -0.154 30.074 30.300 -0.120 0.000 0.864 336 R HN 0.313 nan 8.270 nan 0.000 0.440 337 I N 0.151 120.622 120.570 -0.166 0.000 2.179 337 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 337 I C 2.129 178.155 176.117 -0.151 0.000 1.088 337 I CA 1.250 62.471 61.300 -0.132 0.000 1.357 337 I CB -0.275 37.661 38.000 -0.106 0.000 1.051 337 I HN -0.018 nan 8.210 nan 0.000 0.409 338 V N 0.179 119.968 119.914 -0.207 0.000 2.427 338 V HA -0.308 3.810 4.120 -0.004 0.000 0.248 338 V C 2.406 178.218 176.094 -0.471 0.000 1.051 338 V CA 2.091 64.260 62.300 -0.218 0.000 1.048 338 V CB -1.037 30.768 31.823 -0.031 0.000 0.666 338 V HN 0.522 nan 8.190 nan 0.000 0.456 339 H N 0.381 118.930 119.070 -0.869 0.000 2.319 339 H HA -0.180 4.374 4.556 -0.003 0.000 0.299 339 H C 2.256 177.442 175.328 -0.236 0.000 1.092 339 H CA 1.521 57.079 56.048 -0.817 0.000 1.302 339 H CB 0.092 29.549 29.762 -0.509 0.000 1.373 339 H HN 0.414 nan 8.280 nan 0.000 0.497 340 A N 0.284 123.101 122.820 -0.004 0.000 1.873 340 A HA -0.123 4.195 4.320 -0.004 0.000 0.215 340 A C 2.645 180.201 177.584 -0.046 0.000 1.186 340 A CA 1.570 53.623 52.037 0.025 0.000 0.616 340 A CB -0.863 18.066 19.000 -0.118 0.000 0.823 340 A HN 0.332 nan 8.150 nan 0.000 0.442 341 V N 1.227 121.100 119.914 -0.068 0.000 2.332 341 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 341 V C 2.943 179.096 176.094 0.097 0.000 1.055 341 V CA 2.364 64.651 62.300 -0.021 0.000 1.038 341 V CB -1.136 30.682 31.823 -0.009 0.000 0.651 341 V HN 0.823 nan 8.190 nan 0.000 0.450 342 S N -0.293 115.481 115.700 0.123 0.000 2.440 342 S HA -0.129 4.339 4.470 -0.004 0.000 0.238 342 S C 1.522 176.348 174.600 0.377 0.000 1.010 342 S CA 1.543 59.891 58.200 0.246 0.000 0.972 342 S CB -0.463 62.884 63.200 0.246 0.000 0.774 342 S HN 0.608 nan 8.310 nan 0.000 0.501 343 M N 0.696 120.512 119.600 0.360 0.000 2.576 343 M HA 0.363 4.841 4.480 -0.004 0.000 0.322 343 M C 1.091 177.664 176.300 0.454 0.000 1.184 343 M CA 0.297 55.833 55.300 0.393 0.000 0.967 343 M CB 0.859 33.706 32.600 0.412 0.000 1.372 343 M HN 0.480 nan 8.290 nan 0.000 0.509 344 G N 0.693 109.660 108.800 0.279 0.000 2.137 344 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.237 344 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.237 344 G C 0.065 174.824 174.900 -0.234 0.000 1.002 344 G CA -0.093 45.098 45.100 0.152 0.000 0.702 344 G HN 0.638 nan 8.290 nan 0.000 0.515 345 G N -0.670 107.714 108.800 -0.694 0.000 2.453 345 G HA2 0.609 4.566 3.960 -0.004 0.000 0.323 345 G HA3 0.609 4.566 3.960 -0.004 0.000 0.323 345 G C -0.330 174.125 174.900 -0.742 0.000 1.198 345 G CA -0.669 43.433 45.100 -1.664 0.000 0.959 345 G HN 0.242 nan 8.290 nan 0.000 0.482 346 N N -0.443 117.949 118.700 -0.513 0.000 2.445 346 N HA 0.640 5.378 4.740 -0.004 0.000 0.264 346 N C -0.236 175.188 175.510 -0.143 0.000 1.227 346 N CA -0.308 52.618 53.050 -0.206 0.000 0.963 346 N CB 1.519 39.947 38.487 -0.098 0.000 1.188 346 N HN 0.482 nan 8.380 nan 0.000 0.491 347 M N 0.661 120.227 119.600 -0.057 0.000 2.386 347 M HA 0.498 4.976 4.480 -0.004 0.000 0.293 347 M C -2.042 174.232 176.300 -0.043 0.000 1.120 347 M CA -0.713 54.579 55.300 -0.013 0.000 0.909 347 M CB 1.665 34.242 32.600 -0.038 0.000 1.661 347 M HN 0.159 nan 8.290 nan 0.000 0.452 348 V N 5.222 125.141 119.914 0.009 0.000 2.409 348 V HA 0.616 4.734 4.120 -0.004 0.000 0.291 348 V C -0.798 175.358 176.094 0.103 0.000 1.020 348 V CA -0.863 61.406 62.300 -0.053 0.000 0.848 348 V CB 1.528 33.273 31.823 -0.130 0.000 0.990 348 V HN 0.696 nan 8.190 nan 0.000 0.430 349 V N 4.367 124.311 119.914 0.050 0.000 2.394 349 V HA 0.339 4.457 4.120 -0.004 0.000 0.282 349 V C 0.218 176.330 176.094 0.030 0.000 1.031 349 V CA -0.538 61.764 62.300 0.004 0.000 0.881 349 V CB 1.589 33.367 31.823 -0.075 0.000 0.982 349 V HN 0.957 nan 8.190 nan 0.000 0.451 350 N N 3.520 122.202 118.700 -0.030 0.000 2.518 350 N HA 0.527 5.265 4.740 -0.004 0.000 0.283 350 N C -1.299 174.047 175.510 -0.274 0.000 1.119 350 N CA -0.119 52.986 53.050 0.093 0.000 0.983 350 N CB 0.659 39.230 38.487 0.140 0.000 1.139 350 N HN 0.404 nan 8.380 nan 0.000 0.465 351 F N 0.322 120.444 119.950 0.287 0.000 2.540 351 F HA 0.493 5.017 4.527 -0.005 0.000 0.317 351 F C 0.821 176.818 175.800 0.328 0.000 1.104 351 F CA -0.941 57.238 58.000 0.297 0.000 0.913 351 F CB 2.466 41.660 39.000 0.323 0.000 1.170 351 F HN 0.528 nan 8.300 nan 0.000 0.450 352 G N 3.345 112.425 108.800 0.467 0.000 3.302 352 G HA2 0.548 4.506 3.960 -0.004 0.000 0.338 352 G HA3 0.548 4.506 3.960 -0.004 0.000 0.338 352 G C -3.077 172.005 174.900 0.302 0.000 1.405 352 G CA -1.643 43.722 45.100 0.442 0.000 1.090 352 G HN 0.206 nan 8.290 nan 0.000 0.482 353 P HA 0.035 nan 4.420 nan 0.000 0.268 353 P C 0.355 177.513 177.300 -0.238 0.000 1.208 353 P CA 0.027 62.774 63.100 -0.588 0.000 0.777 353 P CB 0.728 31.560 31.700 -1.447 0.000 0.875 354 Q N 0.851 120.404 119.800 -0.411 0.000 2.454 354 Q HA 0.177 4.514 4.340 -0.004 0.000 0.247 354 Q C 1.508 177.458 176.000 -0.082 0.000 1.028 354 Q CA -0.060 55.440 55.803 -0.505 0.000 0.910 354 Q CB 0.255 28.697 28.738 -0.494 0.000 1.276 354 Q HN 0.469 nan 8.270 nan 0.000 0.489 355 A N 1.926 124.659 122.820 -0.145 0.000 1.978 355 A HA -0.222 4.095 4.320 -0.004 0.000 0.220 355 A C 1.354 178.846 177.584 -0.153 0.000 1.170 355 A CA 2.025 54.018 52.037 -0.075 0.000 0.636 355 A CB -0.460 18.461 19.000 -0.133 0.000 0.810 355 A HN 0.893 nan 8.150 nan 0.000 0.448 356 D N -2.322 117.994 120.400 -0.140 0.000 2.355 356 D HA 0.244 4.882 4.640 -0.004 0.000 0.218 356 D C 1.203 177.477 176.300 -0.042 0.000 1.004 356 D CA 1.076 54.999 54.000 -0.128 0.000 0.880 356 D CB -0.558 40.177 40.800 -0.109 0.000 0.911 356 D HN 0.855 nan 8.370 nan 0.000 0.528 357 G N -0.221 108.603 108.800 0.040 0.000 2.159 357 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.227 357 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.227 357 G C -0.230 174.723 174.900 0.087 0.000 0.986 357 G CA 0.140 45.308 45.100 0.114 0.000 0.651 357 G HN 0.545 nan 8.290 nan 0.000 0.523 358 D N -0.648 119.690 120.400 -0.102 0.000 2.384 358 D HA 0.700 5.338 4.640 -0.004 0.000 0.250 358 D C -0.096 175.965 176.300 -0.398 0.000 1.029 358 D CA -0.658 53.267 54.000 -0.126 0.000 0.990 358 D CB 0.782 41.559 40.800 -0.039 0.000 1.175 358 D HN -0.041 nan 8.370 nan 0.000 0.532 359 F N 0.821 120.625 119.950 -0.243 0.000 2.404 359 F HA 0.326 4.851 4.527 -0.003 0.000 0.339 359 F C 1.242 176.963 175.800 -0.130 0.000 1.105 359 F CA -0.968 56.893 58.000 -0.231 0.000 1.087 359 F CB 0.961 39.787 39.000 -0.289 0.000 1.143 359 F HN 0.146 nan 8.300 nan 0.000 0.491 360 R N 3.276 123.814 120.500 0.063 0.000 2.811 360 R HA 0.127 4.465 4.340 -0.004 0.000 0.265 360 R C -2.262 174.047 176.300 0.014 0.000 1.026 360 R CA -0.985 55.118 56.100 0.005 0.000 1.142 360 R CB -0.302 29.956 30.300 -0.070 0.000 1.027 360 R HN 0.292 nan 8.270 nan 0.000 0.465 361 P HA -0.166 nan 4.420 nan 0.000 0.215 361 P C 0.502 177.814 177.300 0.021 0.000 1.153 361 P CA 1.489 64.592 63.100 0.005 0.000 0.853 361 P CB 0.107 31.805 31.700 -0.002 0.000 0.788 362 E N -0.222 119.980 120.200 0.002 0.000 2.110 362 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 362 E C 1.947 178.627 176.600 0.134 0.000 0.988 362 E CA 1.164 57.606 56.400 0.071 0.000 0.804 362 E CB -0.594 29.172 29.700 0.111 0.000 0.745 362 E HN 0.438 nan 8.360 nan 0.000 0.458 363 E N 0.443 120.729 120.200 0.144 0.000 2.158 363 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 363 E C 1.824 178.543 176.600 0.199 0.000 0.982 363 E CA 0.588 57.166 56.400 0.295 0.000 0.823 363 E CB 0.058 30.044 29.700 0.477 0.000 0.766 363 E HN 0.130 nan 8.360 nan 0.000 0.468 364 K N 0.580 121.022 120.400 0.070 0.000 2.097 364 K HA -0.095 4.223 4.320 -0.004 0.000 0.206 364 K C 2.143 178.748 176.600 0.010 0.000 1.049 364 K CA 1.024 57.296 56.287 -0.025 0.000 0.933 364 K CB -0.060 32.425 32.500 -0.026 0.000 0.717 364 K HN 0.028 nan 8.250 nan 0.000 0.442 365 A N 1.172 124.019 122.820 0.045 0.000 1.873 365 A HA -0.203 4.115 4.320 -0.004 0.000 0.215 365 A C 2.102 179.726 177.584 0.067 0.000 1.186 365 A CA 1.517 53.583 52.037 0.048 0.000 0.616 365 A CB -0.432 18.599 19.000 0.051 0.000 0.823 365 A HN 0.242 nan 8.150 nan 0.000 0.442 366 M N 0.587 120.249 119.600 0.103 0.000 2.065 366 M HA -0.109 4.369 4.480 -0.004 0.000 0.259 366 M C 2.173 178.553 176.300 0.134 0.000 1.069 366 M CA 2.040 57.410 55.300 0.117 0.000 1.110 366 M CB -0.885 31.797 32.600 0.138 0.000 1.328 366 M HN 0.372 nan 8.290 nan 0.000 0.405 367 A N -1.348 121.568 122.820 0.160 0.000 1.908 367 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 367 A C 2.224 179.827 177.584 0.032 0.000 1.181 367 A CA 2.421 54.507 52.037 0.081 0.000 0.627 367 A CB -1.470 17.444 19.000 -0.143 0.000 0.818 367 A HN 0.616 nan 8.150 nan 0.000 0.445 368 T N 0.229 114.793 114.554 0.017 0.000 2.746 368 T HA -0.010 4.338 4.350 -0.004 0.000 0.267 368 T C 2.225 176.960 174.700 0.059 0.000 1.039 368 T CA 1.612 63.725 62.100 0.022 0.000 1.142 368 T CB -0.441 68.435 68.868 0.013 0.000 0.866 368 T HN 0.601 nan 8.240 nan 0.000 0.444 369 A N 1.125 123.988 122.820 0.072 0.000 1.873 369 A HA 0.014 4.331 4.320 -0.004 0.000 0.215 369 A C 2.294 179.961 177.584 0.138 0.000 1.186 369 A CA 1.123 53.218 52.037 0.097 0.000 0.616 369 A CB -0.769 18.279 19.000 0.079 0.000 0.823 369 A HN 0.510 nan 8.150 nan 0.000 0.442 370 I N -0.234 120.409 120.570 0.121 0.000 2.208 370 I HA -0.225 3.943 4.170 -0.004 0.000 0.245 370 I C 2.687 178.928 176.117 0.206 0.000 1.097 370 I CA 1.181 62.571 61.300 0.150 0.000 1.363 370 I CB -0.636 37.429 38.000 0.108 0.000 1.051 370 I HN 0.410 nan 8.210 nan 0.000 0.413 371 G N 0.688 109.572 108.800 0.140 0.000 2.418 371 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.217 371 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.217 371 G C 1.742 176.712 174.900 0.117 0.000 1.158 371 G CA 0.504 45.674 45.100 0.116 0.000 0.771 371 G HN 0.301 nan 8.290 nan 0.000 0.545 372 K N -0.905 119.568 120.400 0.122 0.000 2.063 372 K HA -0.146 4.171 4.320 -0.004 0.000 0.208 372 K C 2.133 178.811 176.600 0.129 0.000 1.048 372 K CA 1.293 57.639 56.287 0.098 0.000 0.928 372 K CB -0.256 32.307 32.500 0.105 0.000 0.713 372 K HN 0.484 nan 8.250 nan 0.000 0.442 373 W N 1.085 122.423 121.300 0.064 0.000 2.407 373 W HA -0.138 4.516 4.660 -0.009 0.000 0.305 373 W C 1.883 178.472 176.519 0.117 0.000 1.196 373 W CA 1.025 58.456 57.345 0.143 0.000 1.311 373 W CB 0.082 29.631 29.460 0.147 0.000 1.135 373 W HN -0.072 nan 8.180 nan 0.000 0.514 374 M N 0.361 120.151 119.600 0.317 0.000 2.213 374 M HA -0.180 4.298 4.480 -0.004 0.000 0.263 374 M C 1.740 178.016 176.300 -0.039 0.000 1.062 374 M CA 1.596 56.971 55.300 0.126 0.000 1.105 374 M CB -1.967 30.747 32.600 0.191 0.000 1.385 374 M HN 0.164 nan 8.290 nan 0.000 0.417 375 N N 0.535 119.216 118.700 -0.033 0.000 2.149 375 N HA -0.156 4.582 4.740 -0.004 0.000 0.188 375 N C 1.785 177.153 175.510 -0.236 0.000 1.019 375 N CA 1.452 54.451 53.050 -0.084 0.000 0.857 375 N CB 0.011 38.460 38.487 -0.064 0.000 0.997 375 N HN 0.288 nan 8.380 nan 0.000 0.426 376 R N -1.908 118.329 120.500 -0.440 0.000 2.090 376 R HA 0.069 4.407 4.340 -0.004 0.000 0.219 376 R C 0.732 176.461 176.300 -0.952 0.000 1.100 376 R CA 1.007 56.632 56.100 -0.791 0.000 0.991 376 R CB 0.086 29.676 30.300 -1.184 0.000 0.893 376 R HN 0.310 nan 8.270 nan 0.000 0.443 377 Y N -1.739 118.165 120.300 -0.661 0.000 2.500 377 Y HA 0.331 4.876 4.550 -0.008 0.000 0.246 377 Y C 1.689 177.227 175.900 -0.603 0.000 1.146 377 Y CA -0.154 57.463 58.100 -0.804 0.000 1.230 377 Y CB 0.460 37.961 38.460 -1.598 0.000 1.214 377 Y HN 0.108 nan 8.280 nan 0.000 0.526 378 G N 0.602 109.209 108.800 -0.321 0.000 2.485 378 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.221 378 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.221 378 G C 1.763 176.495 174.900 -0.281 0.000 1.115 378 G CA 1.017 45.921 45.100 -0.326 0.000 0.751 378 G HN 0.342 nan 8.290 nan 0.000 0.567 379 K N 0.555 120.835 120.400 -0.200 0.000 2.211 379 K HA 0.019 4.337 4.320 -0.004 0.000 0.204 379 K C 2.433 178.749 176.600 -0.472 0.000 1.047 379 K CA 1.119 57.282 56.287 -0.208 0.000 0.935 379 K CB -0.209 32.171 32.500 -0.199 0.000 0.728 379 K HN 0.260 nan 8.250 nan 0.000 0.452 380 A N 0.013 122.477 122.820 -0.593 0.000 2.238 380 A HA 0.084 4.402 4.320 -0.004 0.000 0.208 380 A C 1.522 178.984 177.584 -0.203 0.000 1.177 380 A CA 0.363 52.009 52.037 -0.652 0.000 0.804 380 A CB 0.278 19.023 19.000 -0.426 0.000 0.823 380 A HN 0.141 nan 8.150 nan 0.000 0.482 381 V N -2.028 117.761 119.914 -0.208 0.000 2.870 381 V HA 0.099 4.216 4.120 -0.004 0.000 0.232 381 V C 0.411 176.437 176.094 -0.113 0.000 1.161 381 V CA -0.089 62.109 62.300 -0.170 0.000 1.204 381 V CB -0.899 30.759 31.823 -0.274 0.000 1.003 381 V HN 0.423 nan 8.190 nan 0.000 0.499 382 Y N 1.044 121.348 120.300 0.007 0.000 2.721 382 Y HA 0.384 4.932 4.550 -0.003 0.000 0.329 382 Y C 1.206 177.118 175.900 0.020 0.000 1.211 382 Y CA -0.020 58.086 58.100 0.008 0.000 1.512 382 Y CB -0.617 37.842 38.460 -0.002 0.000 1.249 382 Y HN 0.402 nan 8.280 nan 0.000 0.549 383 A N 0.707 123.643 122.820 0.193 0.000 2.847 383 A HA -0.252 4.065 4.320 -0.004 0.000 0.263 383 A C 0.244 177.905 177.584 0.128 0.000 1.391 383 A CA 0.655 52.772 52.037 0.133 0.000 0.866 383 A CB -2.114 16.959 19.000 0.122 0.000 1.057 383 A HN 0.658 nan 8.150 nan 0.000 0.673 384 C N -0.391 118.982 119.300 0.121 0.000 2.345 384 C HA 0.902 5.360 4.460 -0.004 0.000 0.370 384 C C 0.441 175.505 174.990 0.124 0.000 1.209 384 C CA -0.050 59.052 59.018 0.139 0.000 2.133 384 C CB 1.615 29.441 27.740 0.143 0.000 2.293 384 C HN 0.740 nan 8.230 nan 0.000 0.544 385 D N -1.919 118.570 120.400 0.148 0.000 2.692 385 D HA 0.203 4.841 4.640 -0.004 0.000 0.303 385 D C -1.465 174.963 176.300 0.212 0.000 1.278 385 D CA -0.448 53.651 54.000 0.165 0.000 0.852 385 D CB 0.855 41.747 40.800 0.154 0.000 1.375 385 D HN 0.471 nan 8.370 nan 0.000 0.453 386 Y N 1.121 121.492 120.300 0.118 0.000 2.810 386 Y HA 0.280 4.828 4.550 -0.004 0.000 0.332 386 Y C 0.750 176.716 175.900 0.111 0.000 1.243 386 Y CA 0.796 58.974 58.100 0.129 0.000 1.537 386 Y CB 0.774 39.311 38.460 0.129 0.000 1.265 386 Y HN 0.350 nan 8.280 nan 0.000 0.572 387 A N 4.291 126.854 122.820 -0.428 0.000 2.169 387 A HA 0.328 4.646 4.320 -0.004 0.000 0.210 387 A C 1.736 179.041 177.584 -0.466 0.000 1.168 387 A CA 0.517 52.324 52.037 -0.383 0.000 0.813 387 A CB -0.861 17.942 19.000 -0.329 0.000 0.861 387 A HN 1.799 nan 8.150 nan 0.000 0.481 388 G N -1.773 106.349 108.800 -1.130 0.000 2.147 388 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.244 388 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.244 388 G C -0.177 174.673 174.900 -0.084 0.000 1.005 388 G CA 0.356 45.103 45.100 -0.588 0.000 0.713 388 G HN 0.279 nan 8.290 nan 0.000 0.515 389 F N 0.854 120.561 119.950 -0.405 0.000 2.458 389 F HA 0.508 5.032 4.527 -0.004 0.000 0.330 389 F C 0.920 176.655 175.800 -0.108 0.000 1.082 389 F CA -1.614 56.174 58.000 -0.354 0.000 0.995 389 F CB 1.107 39.558 39.000 -0.914 0.000 1.170 389 F HN 0.095 nan 8.300 nan 0.000 0.478 390 E N 1.438 121.699 120.200 0.102 0.000 2.415 390 E HA 0.003 4.351 4.350 -0.004 0.000 0.263 390 E C -0.332 176.392 176.600 0.206 0.000 0.995 390 E CA -0.279 56.199 56.400 0.131 0.000 0.915 390 E CB 0.588 30.330 29.700 0.069 0.000 0.951 390 E HN 0.230 nan 8.360 nan 0.000 0.449 391 K N 3.193 123.668 120.400 0.124 0.000 2.484 391 K HA -0.079 4.238 4.320 -0.004 0.000 0.280 391 K C -0.431 176.086 176.600 -0.139 0.000 1.013 391 K CA 0.641 56.926 56.287 -0.003 0.000 1.029 391 K CB 0.446 32.906 32.500 -0.065 0.000 0.902 391 K HN 0.275 nan 8.250 nan 0.000 0.481 392 Q N 2.649 122.192 119.800 -0.428 0.000 2.359 392 Q HA 0.195 4.532 4.340 -0.004 0.000 0.275 392 Q C -0.035 175.494 176.000 -0.785 0.000 1.082 392 Q CA -0.703 54.745 55.803 -0.591 0.000 0.849 392 Q CB 1.405 29.691 28.738 -0.752 0.000 1.377 392 Q HN 0.612 nan 8.270 nan 0.000 0.452 393 D N 0.529 120.621 120.400 -0.514 0.000 2.264 393 D HA -0.110 4.527 4.640 -0.004 0.000 0.208 393 D C 1.595 177.696 176.300 -0.332 0.000 0.966 393 D CA 0.905 54.698 54.000 -0.345 0.000 0.864 393 D CB 0.131 40.847 40.800 -0.139 0.000 0.933 393 D HN 0.639 nan 8.370 nan 0.000 0.499 394 W N 0.871 122.076 121.300 -0.159 0.000 2.699 394 W HA 0.298 4.959 4.660 0.002 0.000 0.249 394 W C 0.663 177.060 176.519 -0.203 0.000 1.280 394 W CA 0.451 57.698 57.345 -0.163 0.000 1.345 394 W CB -0.216 29.152 29.460 -0.154 0.000 1.128 394 W HN -0.016 nan 8.180 nan 0.000 0.642 395 G N 0.521 109.050 108.800 -0.452 0.000 2.292 395 G HA2 0.131 4.089 3.960 -0.004 0.000 0.194 395 G HA3 0.131 4.089 3.960 -0.004 0.000 0.194 395 G C -2.017 172.343 174.900 -0.900 0.000 1.329 395 G CA -0.917 43.929 45.100 -0.423 0.000 1.100 395 G HN 0.116 nan 8.290 nan 0.000 0.470 396 Y N -0.541 119.736 120.300 -0.038 0.000 2.512 396 Y HA 0.734 5.282 4.550 -0.004 0.000 0.348 396 Y C -0.642 175.271 175.900 0.022 0.000 0.990 396 Y CA -0.814 57.238 58.100 -0.080 0.000 1.033 396 Y CB 1.938 40.436 38.460 0.064 0.000 1.259 396 Y HN 0.560 nan 8.280 nan 0.000 0.461 397 Y N 0.595 121.053 120.300 0.265 0.000 2.334 397 Y HA 0.587 5.136 4.550 -0.001 0.000 0.328 397 Y C 0.540 176.546 175.900 0.177 0.000 1.130 397 Y CA -0.719 57.498 58.100 0.195 0.000 1.163 397 Y CB 1.837 40.295 38.460 -0.003 0.000 1.207 397 Y HN 0.584 nan 8.280 nan 0.000 0.471 398 T N 0.342 115.103 114.554 0.345 0.000 2.906 398 T HA 0.627 4.975 4.350 -0.004 0.000 0.295 398 T C -1.130 173.704 174.700 0.223 0.000 1.075 398 T CA -1.249 61.014 62.100 0.272 0.000 1.005 398 T CB 2.121 71.153 68.868 0.274 0.000 1.136 398 T HN 0.689 nan 8.240 nan 0.000 0.498 399 R N 0.661 121.256 120.500 0.159 0.000 2.437 399 R HA 0.638 4.975 4.340 -0.004 0.000 0.310 399 R C 0.448 176.842 176.300 0.156 0.000 0.955 399 R CA -0.524 55.618 56.100 0.069 0.000 0.851 399 R CB 1.149 31.450 30.300 0.002 0.000 1.161 399 R HN 1.001 nan 8.270 nan 0.000 0.446 400 G N 1.692 110.588 108.800 0.161 0.000 2.588 400 G HA2 0.082 4.040 3.960 -0.004 0.000 0.281 400 G HA3 0.082 4.040 3.960 -0.004 0.000 0.281 400 G C 0.238 175.209 174.900 0.118 0.000 1.236 400 G CA -0.500 44.742 45.100 0.237 0.000 0.969 400 G HN 0.551 nan 8.290 nan 0.000 0.504 401 K N -0.312 120.160 120.400 0.120 0.000 2.209 401 K HA -0.071 4.247 4.320 -0.004 0.000 0.204 401 K C 1.359 177.992 176.600 0.055 0.000 1.048 401 K CA 1.052 57.389 56.287 0.082 0.000 0.940 401 K CB -0.144 32.404 32.500 0.080 0.000 0.729 401 K HN 0.516 nan 8.250 nan 0.000 0.451 402 N N 0.937 119.664 118.700 0.046 0.000 2.279 402 N HA -0.002 4.736 4.740 -0.004 0.000 0.226 402 N C -0.904 174.604 175.510 -0.003 0.000 1.126 402 N CA -0.075 52.989 53.050 0.023 0.000 0.846 402 N CB 0.700 39.201 38.487 0.023 0.000 1.050 402 N HN -0.022 nan 8.380 nan 0.000 0.502 403 D N 0.232 120.625 120.400 -0.011 0.000 3.068 403 D HA -0.140 4.497 4.640 -0.004 0.000 0.218 403 D C -0.701 175.532 176.300 -0.111 0.000 1.145 403 D CA 0.914 54.888 54.000 -0.042 0.000 0.896 403 D CB -1.330 39.457 40.800 -0.021 0.000 1.105 403 D HN 0.400 nan 8.370 nan 0.000 0.423 404 E N -0.315 119.788 120.200 -0.162 0.000 2.442 404 E HA 0.273 4.621 4.350 -0.004 0.000 0.262 404 E C 0.231 176.543 176.600 -0.481 0.000 1.004 404 E CA 0.145 56.324 56.400 -0.368 0.000 0.928 404 E CB 0.809 30.190 29.700 -0.531 0.000 0.937 404 E HN 0.002 nan 8.360 nan 0.000 0.446 405 V N 4.112 123.723 119.914 -0.505 0.000 2.378 405 V HA 0.218 4.336 4.120 -0.004 0.000 0.288 405 V C -1.072 174.765 176.094 -0.429 0.000 1.016 405 V CA -0.777 61.262 62.300 -0.436 0.000 0.840 405 V CB 0.113 31.680 31.823 -0.428 0.000 0.994 405 V HN 0.537 nan 8.190 nan 0.000 0.431 406 Y N 4.494 124.806 120.300 0.019 0.000 2.320 406 Y HA 0.589 5.135 4.550 -0.006 0.000 0.334 406 Y C 0.458 176.415 175.900 0.095 0.000 1.055 406 Y CA -0.818 57.309 58.100 0.045 0.000 1.143 406 Y CB 1.311 39.806 38.460 0.058 0.000 1.193 406 Y HN 0.498 nan 8.280 nan 0.000 0.477 407 M N 4.148 123.838 119.600 0.150 0.000 2.080 407 M HA 0.404 4.881 4.480 -0.004 0.000 0.350 407 M C -1.077 175.223 176.300 -0.001 0.000 1.173 407 M CA -0.636 54.664 55.300 -0.001 0.000 1.052 407 M CB 0.794 33.142 32.600 -0.420 0.000 1.577 407 M HN 0.281 nan 8.290 nan 0.000 0.455 408 V N 4.904 124.927 119.914 0.181 0.000 2.311 408 V HA 0.284 4.401 4.120 -0.004 0.000 0.275 408 V C -0.054 176.086 176.094 0.075 0.000 1.022 408 V CA -0.814 61.547 62.300 0.103 0.000 0.830 408 V CB 0.970 32.986 31.823 0.321 0.000 1.012 408 V HN 0.590 nan 8.190 nan 0.000 0.452 409 V N 5.692 125.367 119.914 -0.398 0.000 2.385 409 V HA 0.332 4.449 4.120 -0.004 0.000 0.269 409 V C 0.388 176.202 176.094 -0.467 0.000 1.043 409 V CA 0.214 62.265 62.300 -0.415 0.000 0.906 409 V CB 0.780 31.992 31.823 -1.018 0.000 0.995 409 V HN 0.790 nan 8.190 nan 0.000 0.467 410 F N 1.716 121.618 119.950 -0.079 0.000 2.653 410 F HA 0.306 4.834 4.527 0.000 0.000 0.288 410 F C 1.069 176.842 175.800 -0.044 0.000 1.121 410 F CA 0.032 57.999 58.000 -0.056 0.000 1.384 410 F CB 0.594 39.574 39.000 -0.034 0.000 1.115 410 F HN 0.438 nan 8.300 nan 0.000 0.599 411 N N 1.166 119.938 118.700 0.120 0.000 2.531 411 N HA 0.147 4.884 4.740 -0.004 0.000 0.268 411 N C -1.066 174.465 175.510 0.035 0.000 1.023 411 N CA -0.289 52.798 53.050 0.062 0.000 0.896 411 N CB 1.584 40.097 38.487 0.043 0.000 1.233 411 N HN 0.025 nan 8.380 nan 0.000 0.512 412 Q N 3.165 122.950 119.800 -0.025 0.000 2.307 412 Q HA 0.283 4.621 4.340 -0.004 0.000 0.259 412 Q C -2.276 173.626 176.000 -0.164 0.000 0.998 412 Q CA -1.202 54.568 55.803 -0.054 0.000 0.923 412 Q CB 0.731 29.436 28.738 -0.054 0.000 1.196 412 Q HN 0.329 nan 8.270 nan 0.000 0.416 413 P HA -0.010 nan 4.420 nan 0.000 0.276 413 P C -0.499 176.738 177.300 -0.106 0.000 1.243 413 P CA 0.001 63.069 63.100 -0.054 0.000 0.768 413 P CB 0.581 32.306 31.700 0.041 0.000 0.856 414 Y N 1.384 121.713 120.300 0.048 0.000 2.384 414 Y HA -0.215 4.324 4.550 -0.019 0.000 0.289 414 Y C 2.733 178.652 175.900 0.032 0.000 1.152 414 Y CA 2.001 60.123 58.100 0.036 0.000 1.258 414 Y CB -0.886 37.592 38.460 0.030 0.000 0.979 414 Y HN 0.422 nan 8.280 nan 0.000 0.549 415 S N -0.383 115.409 115.700 0.154 0.000 2.507 415 S HA -0.191 4.277 4.470 -0.004 0.000 0.235 415 S C 0.929 175.569 174.600 0.068 0.000 0.988 415 S CA 1.027 59.288 58.200 0.101 0.000 0.944 415 S CB -0.419 62.833 63.200 0.088 0.000 0.762 415 S HN 0.605 nan 8.310 nan 0.000 0.526 416 E N -0.815 119.415 120.200 0.050 0.000 3.496 416 E HA -0.188 4.160 4.350 -0.004 0.000 0.300 416 E C -0.257 176.351 176.600 0.015 0.000 0.877 416 E CA 0.652 57.067 56.400 0.024 0.000 1.050 416 E CB -1.112 28.605 29.700 0.027 0.000 1.532 416 E HN 0.639 nan 8.360 nan 0.000 0.447 417 R N 0.110 120.624 120.500 0.023 0.000 2.575 417 R HA 0.545 4.883 4.340 -0.004 0.000 0.293 417 R C -0.878 175.430 176.300 0.013 0.000 0.983 417 R CA -0.620 55.492 56.100 0.020 0.000 0.887 417 R CB 1.384 31.711 30.300 0.046 0.000 1.184 417 R HN -0.084 nan 8.270 nan 0.000 0.445 418 L N 4.637 125.825 121.223 -0.058 0.000 2.265 418 L HA 0.478 4.816 4.340 -0.004 0.000 0.289 418 L C -0.177 176.723 176.870 0.050 0.000 1.033 418 L CA -0.515 54.220 54.840 -0.175 0.000 0.814 418 L CB 1.185 42.856 42.059 -0.647 0.000 1.203 418 L HN 0.466 nan 8.230 nan 0.000 0.423 419 I N 3.969 124.727 120.570 0.313 0.000 2.471 419 I HA 0.153 4.320 4.170 -0.004 0.000 0.286 419 I C -0.273 176.159 176.117 0.526 0.000 1.079 419 I CA -0.187 61.319 61.300 0.344 0.000 1.398 419 I CB 1.100 39.268 38.000 0.280 0.000 1.403 419 I HN 0.242 nan 8.210 nan 0.000 0.530 420 V N 7.299 127.478 119.914 0.442 0.000 2.407 420 V HA 0.273 4.391 4.120 -0.004 0.000 0.291 420 V C -0.021 176.336 176.094 0.439 0.000 1.018 420 V CA -0.797 61.841 62.300 0.563 0.000 0.842 420 V CB 1.592 33.730 31.823 0.524 0.000 0.996 420 V HN 0.619 nan 8.190 nan 0.000 0.426 421 K N 3.714 124.328 120.400 0.357 0.000 2.240 421 K HA 0.560 4.878 4.320 -0.004 0.000 0.271 421 K C 0.144 176.741 176.600 -0.005 0.000 1.018 421 K CA -0.342 56.045 56.287 0.166 0.000 0.874 421 K CB 1.180 33.739 32.500 0.099 0.000 1.098 421 K HN 0.817 nan 8.250 nan 0.000 0.458 422 T N 2.178 116.688 114.554 -0.074 0.000 2.922 422 T HA 0.429 4.777 4.350 -0.004 0.000 0.285 422 T C -2.413 172.044 174.700 -0.405 0.000 1.005 422 T CA -1.969 59.881 62.100 -0.416 0.000 1.061 422 T CB 1.250 70.040 68.868 -0.130 0.000 1.007 422 T HN 0.348 nan 8.240 nan 0.000 0.502 423 P HA 0.338 nan 4.420 nan 0.000 0.272 423 P C -0.078 177.112 177.300 -0.184 0.000 1.240 423 P CA -0.413 62.495 63.100 -0.319 0.000 0.791 423 P CB -0.014 31.491 31.700 -0.325 0.000 0.978 424 K N 0.838 121.170 120.400 -0.113 0.000 2.504 424 K HA 0.300 4.617 4.320 -0.004 0.000 0.278 424 K C 1.331 177.897 176.600 -0.056 0.000 1.025 424 K CA 0.497 56.744 56.287 -0.068 0.000 1.093 424 K CB -1.830 30.642 32.500 -0.047 0.000 0.873 424 K HN 0.980 nan 8.250 nan 0.000 0.483 425 G N 0.663 109.441 108.800 -0.036 0.000 2.162 425 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.260 425 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.260 425 G C 0.125 175.017 174.900 -0.014 0.000 0.976 425 G CA 0.283 45.371 45.100 -0.019 0.000 0.655 425 G HN 0.801 nan 8.290 nan 0.000 0.533 426 I N 2.109 122.659 120.570 -0.032 0.000 2.354 426 I HA 0.495 4.663 4.170 -0.004 0.000 0.292 426 I C 0.797 176.940 176.117 0.044 0.000 0.989 426 I CA -0.168 61.121 61.300 -0.017 0.000 1.188 426 I CB 0.982 38.928 38.000 -0.092 0.000 1.342 426 I HN 0.269 nan 8.210 nan 0.000 0.457 427 T N 3.025 117.619 114.554 0.067 0.000 2.912 427 T HA 0.710 5.058 4.350 -0.004 0.000 0.288 427 T C -0.330 174.364 174.700 -0.011 0.000 1.030 427 T CA -0.753 61.418 62.100 0.119 0.000 1.020 427 T CB 2.185 71.128 68.868 0.125 0.000 1.056 427 T HN 0.164 nan 8.240 nan 0.000 0.480 428 V N 2.614 122.385 119.914 -0.238 0.000 2.383 428 V HA 0.305 4.423 4.120 -0.004 0.000 0.275 428 V C 0.919 176.881 176.094 -0.220 0.000 1.036 428 V CA -0.303 61.785 62.300 -0.353 0.000 0.889 428 V CB 0.882 32.261 31.823 -0.741 0.000 0.985 428 V HN 1.059 nan 8.190 nan 0.000 0.459 429 E N 3.000 123.132 120.200 -0.113 0.000 2.307 429 E HA 0.192 4.539 4.350 -0.004 0.000 0.195 429 E C 0.529 177.097 176.600 -0.054 0.000 0.975 429 E CA 0.271 56.638 56.400 -0.056 0.000 0.878 429 E CB 0.802 30.484 29.700 -0.031 0.000 0.845 429 E HN 0.563 nan 8.360 nan 0.000 0.488 430 K N -0.271 120.086 120.400 -0.072 0.000 2.568 430 K HA 0.572 4.890 4.320 -0.004 0.000 0.273 430 K C -2.060 174.500 176.600 -0.068 0.000 0.951 430 K CA -0.501 55.753 56.287 -0.055 0.000 0.854 430 K CB 2.162 34.639 32.500 -0.037 0.000 1.424 430 K HN -0.010 nan 8.250 nan 0.000 0.427 431 A N 1.436 124.224 122.820 -0.053 0.000 2.386 431 A HA 0.772 5.090 4.320 -0.004 0.000 0.311 431 A C -1.251 176.316 177.584 -0.028 0.000 1.068 431 A CA -0.530 51.478 52.037 -0.048 0.000 0.743 431 A CB 1.843 20.811 19.000 -0.054 0.000 1.258 431 A HN 0.539 nan 8.150 nan 0.000 0.429 432 T N 1.782 116.327 114.554 -0.015 0.000 2.916 432 T HA 0.430 4.778 4.350 -0.004 0.000 0.298 432 T C -0.855 173.856 174.700 0.019 0.000 1.031 432 T CA -0.449 61.651 62.100 -0.001 0.000 0.993 432 T CB 1.297 70.167 68.868 0.004 0.000 1.045 432 T HN 0.622 nan 8.240 nan 0.000 0.454 433 L N 4.030 125.261 121.223 0.013 0.000 2.433 433 L HA 0.266 4.604 4.340 -0.004 0.000 0.275 433 L C 1.204 178.101 176.870 0.044 0.000 1.128 433 L CA -0.225 54.635 54.840 0.032 0.000 0.875 433 L CB 0.124 42.178 42.059 -0.008 0.000 1.171 433 L HN 0.717 nan 8.230 nan 0.000 0.463 434 L N 4.009 125.285 121.223 0.088 0.000 2.012 434 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 434 L C 2.265 179.137 176.870 0.005 0.000 1.073 434 L CA 2.548 57.431 54.840 0.071 0.000 0.748 434 L CB -0.657 41.465 42.059 0.105 0.000 0.891 434 L HN 0.928 nan 8.230 nan 0.000 0.431 435 T N -5.255 109.294 114.554 -0.009 0.000 3.035 435 T HA -0.077 4.270 4.350 -0.004 0.000 0.268 435 T C 1.447 176.104 174.700 -0.071 0.000 1.109 435 T CA 1.233 63.276 62.100 -0.097 0.000 1.119 435 T CB -0.748 68.025 68.868 -0.158 0.000 0.900 435 T HN 0.596 nan 8.240 nan 0.000 0.503 436 T N -3.666 110.864 114.554 -0.041 0.000 2.958 436 T HA 0.511 4.859 4.350 -0.004 0.000 0.256 436 T C 1.908 176.590 174.700 -0.029 0.000 0.983 436 T CA 0.718 62.794 62.100 -0.040 0.000 0.924 436 T CB -0.040 68.803 68.868 -0.042 0.000 1.136 436 T HN 0.829 nan 8.240 nan 0.000 0.506 437 G N 2.500 111.289 108.800 -0.018 0.000 2.179 437 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.260 437 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.260 437 G C -0.100 174.792 174.900 -0.014 0.000 0.977 437 G CA 0.317 45.410 45.100 -0.012 0.000 0.641 437 G HN 1.107 nan 8.290 nan 0.000 0.533 438 E N 1.042 121.231 120.200 -0.019 0.000 2.324 438 E HA 0.376 4.724 4.350 -0.004 0.000 0.271 438 E C -0.197 176.392 176.600 -0.018 0.000 1.028 438 E CA -0.166 56.221 56.400 -0.021 0.000 0.890 438 E CB 0.725 30.407 29.700 -0.030 0.000 1.004 438 E HN 0.269 nan 8.360 nan 0.000 0.431 439 D N 3.692 124.082 120.400 -0.017 0.000 2.455 439 D HA 0.062 4.700 4.640 -0.004 0.000 0.241 439 D C -0.535 175.754 176.300 -0.018 0.000 1.138 439 D CA -0.031 53.960 54.000 -0.016 0.000 0.877 439 D CB 0.547 41.340 40.800 -0.013 0.000 1.187 439 D HN 0.356 nan 8.370 nan 0.000 0.451 440 I N 3.209 123.768 120.570 -0.019 0.000 2.474 440 I HA 0.149 4.316 4.170 -0.004 0.000 0.294 440 I C 0.317 176.424 176.117 -0.016 0.000 1.005 440 I CA -0.665 60.623 61.300 -0.021 0.000 1.113 440 I CB 1.672 39.657 38.000 -0.026 0.000 1.289 440 I HN 0.378 nan 8.210 nan 0.000 0.436 441 T N 5.599 120.148 114.554 -0.009 0.000 2.853 441 T HA 0.286 4.634 4.350 -0.004 0.000 0.298 441 T C 0.146 174.854 174.700 0.013 0.000 0.978 441 T CA -0.139 61.964 62.100 0.004 0.000 1.152 441 T CB 0.619 69.492 68.868 0.009 0.000 0.914 441 T HN 0.276 nan 8.240 nan 0.000 0.539 442 V N 4.738 124.668 119.914 0.026 0.000 2.409 442 V HA 0.462 4.579 4.120 -0.004 0.000 0.291 442 V C -0.147 176.021 176.094 0.122 0.000 1.020 442 V CA -0.779 61.556 62.300 0.059 0.000 0.848 442 V CB 1.743 33.566 31.823 0.001 0.000 0.990 442 V HN 0.668 nan 8.190 nan 0.000 0.430 443 V N 3.746 123.759 119.914 0.165 0.000 2.487 443 V HA 0.391 4.508 4.120 -0.004 0.000 0.298 443 V C 0.068 176.269 176.094 0.178 0.000 1.028 443 V CA -0.730 61.657 62.300 0.145 0.000 0.860 443 V CB 1.862 33.735 31.823 0.083 0.000 0.991 443 V HN 0.967 nan 8.190 nan 0.000 0.427 444 E N 2.332 122.595 120.200 0.104 0.000 2.344 444 E HA 0.185 4.532 4.350 -0.004 0.000 0.270 444 E C 0.893 177.439 176.600 -0.091 0.000 1.021 444 E CA 0.441 56.766 56.400 -0.124 0.000 0.887 444 E CB 1.186 30.781 29.700 -0.176 0.000 0.997 444 E HN 0.917 nan 8.360 nan 0.000 0.429 445 T N 0.291 114.770 114.554 -0.126 0.000 3.038 445 T HA 0.128 4.475 4.350 -0.004 0.000 0.244 445 T C 0.853 175.509 174.700 -0.074 0.000 1.016 445 T CA 0.321 62.384 62.100 -0.060 0.000 1.098 445 T CB 0.640 69.497 68.868 -0.018 0.000 0.954 445 T HN 0.386 nan 8.240 nan 0.000 0.469 446 T N 1.053 115.537 114.554 -0.117 0.000 2.671 446 T HA 0.455 4.803 4.350 -0.004 0.000 0.300 446 T C -1.601 173.013 174.700 -0.143 0.000 1.238 446 T CA -1.121 60.921 62.100 -0.097 0.000 1.020 446 T CB 1.498 70.331 68.868 -0.058 0.000 1.503 446 T HN 0.602 nan 8.240 nan 0.000 0.497 447 R N 1.910 122.348 120.500 -0.103 0.000 2.522 447 R HA 0.283 4.621 4.340 -0.004 0.000 0.284 447 R C 0.069 176.298 176.300 -0.118 0.000 1.032 447 R CA 0.756 56.792 56.100 -0.107 0.000 1.049 447 R CB -0.814 29.448 30.300 -0.065 0.000 0.956 447 R HN 0.824 nan 8.270 nan 0.000 0.422 448 N N -0.389 118.224 118.700 -0.145 0.000 2.741 448 N HA -0.262 4.476 4.740 -0.004 0.000 0.251 448 N C -1.155 174.292 175.510 -0.105 0.000 1.112 448 N CA 1.640 54.628 53.050 -0.103 0.000 0.750 448 N CB -0.535 37.914 38.487 -0.063 0.000 1.119 448 N HN 0.856 nan 8.380 nan 0.000 0.561 449 E N -0.181 119.868 120.200 -0.251 0.000 2.275 449 E HA 0.461 4.809 4.350 -0.004 0.000 0.270 449 E C -1.390 175.017 176.600 -0.321 0.000 0.882 449 E CA -0.677 55.642 56.400 -0.135 0.000 0.758 449 E CB 1.117 30.790 29.700 -0.045 0.000 1.195 449 E HN 0.156 nan 8.360 nan 0.000 0.419 450 Y N 1.447 121.796 120.300 0.082 0.000 2.536 450 Y HA 0.409 4.956 4.550 -0.006 0.000 0.347 450 Y C -0.036 175.914 175.900 0.084 0.000 1.000 450 Y CA -1.246 56.899 58.100 0.076 0.000 1.051 450 Y CB 1.674 40.184 38.460 0.082 0.000 1.259 450 Y HN 0.403 nan 8.280 nan 0.000 0.468 451 N N 1.151 119.978 118.700 0.212 0.000 2.426 451 N HA 0.340 5.078 4.740 -0.004 0.000 0.257 451 N C -1.257 174.322 175.510 0.116 0.000 1.002 451 N CA -0.299 52.836 53.050 0.142 0.000 0.942 451 N CB 1.632 40.174 38.487 0.091 0.000 1.112 451 N HN 0.301 nan 8.380 nan 0.000 0.499 452 V N 2.001 121.951 119.914 0.059 0.000 2.383 452 V HA 0.229 4.346 4.120 -0.004 0.000 0.275 452 V C 0.531 176.602 176.094 -0.038 0.000 1.036 452 V CA -0.587 61.708 62.300 -0.009 0.000 0.889 452 V CB 1.081 32.862 31.823 -0.071 0.000 0.985 452 V HN 0.568 nan 8.190 nan 0.000 0.459 453 S N 3.655 119.343 115.700 -0.019 0.000 2.576 453 S HA 0.309 4.777 4.470 -0.004 0.000 0.276 453 S C 0.264 174.843 174.600 -0.035 0.000 1.339 453 S CA -0.539 57.650 58.200 -0.019 0.000 1.039 453 S CB 1.401 64.596 63.200 -0.009 0.000 0.902 453 S HN 0.821 nan 8.310 nan 0.000 0.516 454 V N 1.192 121.090 119.914 -0.028 0.000 3.237 454 V HA 0.341 4.458 4.120 -0.004 0.000 0.305 454 V C -2.500 173.553 176.094 -0.069 0.000 1.096 454 V CA -1.851 60.435 62.300 -0.022 0.000 1.130 454 V CB -0.823 30.996 31.823 -0.007 0.000 1.048 454 V HN 0.571 nan 8.190 nan 0.000 0.484 455 P HA 0.201 nan 4.420 nan 0.000 0.268 455 P C 0.218 177.447 177.300 -0.118 0.000 1.208 455 P CA -0.165 62.839 63.100 -0.159 0.000 0.777 455 P CB 0.321 31.848 31.700 -0.289 0.000 0.875 456 K N 0.634 120.983 120.400 -0.085 0.000 2.063 456 K HA -0.093 4.225 4.320 -0.004 0.000 0.208 456 K C 0.583 177.142 176.600 -0.068 0.000 1.048 456 K CA 1.446 57.696 56.287 -0.061 0.000 0.928 456 K CB -0.124 32.348 32.500 -0.046 0.000 0.713 456 K HN 0.274 nan 8.250 nan 0.000 0.442 457 K N 1.671 122.017 120.400 -0.090 0.000 2.274 457 K HA 0.157 4.475 4.320 -0.004 0.000 0.262 457 K C -0.822 175.694 176.600 -0.140 0.000 0.961 457 K CA -0.744 55.489 56.287 -0.090 0.000 0.833 457 K CB 1.360 33.817 32.500 -0.072 0.000 1.102 457 K HN -0.020 nan 8.250 nan 0.000 0.436 458 N N 4.022 122.650 118.700 -0.119 0.000 2.414 458 N HA -0.014 4.724 4.740 -0.004 0.000 0.268 458 N C -1.642 173.778 175.510 -0.149 0.000 1.286 458 N CA -0.802 52.158 53.050 -0.149 0.000 0.896 458 N CB 0.740 39.183 38.487 -0.073 0.000 1.093 458 N HN 0.240 nan 8.380 nan 0.000 0.480 459 P HA 0.002 nan 4.420 nan 0.000 0.219 459 P C 0.602 177.895 177.300 -0.011 0.000 1.146 459 P CA 1.202 64.222 63.100 -0.135 0.000 0.808 459 P CB 0.051 31.626 31.700 -0.209 0.000 0.779 460 G N -0.473 108.331 108.800 0.005 0.000 2.162 460 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 460 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 460 G C -0.093 174.859 174.900 0.087 0.000 0.976 460 G CA 0.434 45.560 45.100 0.044 0.000 0.655 460 G HN 0.585 nan 8.290 nan 0.000 0.533 461 E N -1.446 118.829 120.200 0.125 0.000 2.416 461 E HA 0.564 4.911 4.350 -0.004 0.000 0.280 461 E C -3.298 173.380 176.600 0.130 0.000 1.055 461 E CA -2.369 54.121 56.400 0.150 0.000 0.825 461 E CB 0.856 30.704 29.700 0.246 0.000 1.312 461 E HN 0.014 nan 8.360 nan 0.000 0.452 462 P HA 0.024 nan 4.420 nan 0.000 0.264 462 P C -1.349 175.798 177.300 -0.255 0.000 1.183 462 P CA 0.587 63.500 63.100 -0.311 0.000 0.763 462 P CB -0.183 30.993 31.700 -0.874 0.000 0.807 463 Y N 0.078 120.097 120.300 -0.469 0.000 2.638 463 Y HA 0.775 5.332 4.550 0.013 0.000 0.339 463 Y C -1.396 174.255 175.900 -0.415 0.000 1.084 463 Y CA -1.588 56.129 58.100 -0.638 0.000 1.068 463 Y CB 0.790 39.086 38.460 -0.272 0.000 1.294 463 Y HN 0.033 nan 8.280 nan 0.000 0.480 464 V N 3.069 122.932 119.914 -0.085 0.000 2.495 464 V HA 0.460 4.578 4.120 -0.004 0.000 0.298 464 V C -0.455 175.725 176.094 0.144 0.000 1.031 464 V CA -0.776 61.531 62.300 0.012 0.000 0.871 464 V CB 1.519 33.384 31.823 0.071 0.000 0.988 464 V HN 0.683 nan 8.190 nan 0.000 0.432 465 I N 3.953 124.562 120.570 0.066 0.000 2.378 465 I HA 0.413 4.581 4.170 -0.004 0.000 0.291 465 I C -0.044 176.119 176.117 0.076 0.000 0.992 465 I CA -0.338 60.998 61.300 0.059 0.000 1.154 465 I CB 1.760 39.743 38.000 -0.028 0.000 1.315 465 I HN 0.640 nan 8.210 nan 0.000 0.448 466 Q N 6.984 126.837 119.800 0.090 0.000 2.274 466 Q HA 0.526 4.863 4.340 -0.004 0.000 0.256 466 Q C -1.490 174.472 176.000 -0.065 0.000 0.927 466 Q CA -0.560 55.262 55.803 0.033 0.000 0.939 466 Q CB 1.129 29.924 28.738 0.095 0.000 1.201 466 Q HN 0.599 nan 8.270 nan 0.000 0.426 467 L N 3.682 124.824 121.223 -0.136 0.000 2.322 467 L HA 0.500 4.837 4.340 -0.004 0.000 0.279 467 L C -0.125 176.660 176.870 -0.142 0.000 1.036 467 L CA -0.722 54.044 54.840 -0.124 0.000 0.807 467 L CB 1.395 43.387 42.059 -0.112 0.000 1.226 467 L HN 0.543 nan 8.230 nan 0.000 0.433 468 K N 3.242 123.582 120.400 -0.101 0.000 2.234 468 K HA 0.567 4.885 4.320 -0.004 0.000 0.277 468 K C -0.896 175.662 176.600 -0.069 0.000 1.038 468 K CA -0.516 55.721 56.287 -0.082 0.000 0.888 468 K CB 1.435 33.901 32.500 -0.057 0.000 1.091 468 K HN 0.507 nan 8.250 nan 0.000 0.467 469 V N 1.184 121.067 119.914 -0.051 0.000 3.046 469 V HA 0.760 4.878 4.120 -0.004 0.000 0.316 469 V C -1.281 174.811 176.094 -0.003 0.000 1.104 469 V CA -1.100 61.191 62.300 -0.015 0.000 1.006 469 V CB 1.803 33.652 31.823 0.044 0.000 1.058 469 V HN 0.851 nan 8.190 nan 0.000 0.440 470 R N 2.109 122.615 120.500 0.010 0.000 2.514 470 R HA 0.839 5.176 4.340 -0.004 0.000 0.296 470 R C -0.690 175.621 176.300 0.018 0.000 1.012 470 R CA 0.318 56.424 56.100 0.011 0.000 0.897 470 R CB 1.390 31.696 30.300 0.010 0.000 1.184 470 R HN 1.448 nan 8.270 nan 0.000 0.440 471 A N 3.054 125.882 122.820 0.014 0.000 2.312 471 A HA 0.823 5.140 4.320 -0.004 0.000 0.326 471 A C -0.484 177.105 177.584 0.010 0.000 1.172 471 A CA -0.271 51.772 52.037 0.011 0.000 0.821 471 A CB 1.120 20.127 19.000 0.011 0.000 1.166 471 A HN 0.901 nan 8.150 nan 0.000 0.493 472 A N 2.106 124.931 122.820 0.007 0.000 2.302 472 A HA 0.823 5.141 4.320 -0.004 0.000 0.285 472 A C 0.288 177.876 177.584 0.006 0.000 1.105 472 A CA -0.113 51.929 52.037 0.007 0.000 0.816 472 A CB 0.480 19.483 19.000 0.006 0.000 1.067 472 A HN 0.983 nan 8.150 nan 0.000 0.489 473 K N 0.000 120.404 120.400 0.007 0.000 2.780 473 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 473 K CA 0.000 56.291 56.287 0.007 0.000 0.838 473 K CB 0.000 32.504 32.500 0.007 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543