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 3frj_1_B DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IVHMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YSTSY 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.035 176.000 0.058 0.000 1.003 20 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 20 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 21 Q N 1.657 121.490 119.800 0.054 0.000 2.325 21 Q HA 0.549 4.890 4.340 0.001 0.000 0.262 21 Q C -2.420 173.607 176.000 0.046 0.000 0.968 21 Q CA -1.526 54.306 55.803 0.048 0.000 0.877 21 Q CB 1.635 30.399 28.738 0.044 0.000 1.253 21 Q HN 0.379 nan 8.270 nan 0.000 0.448 22 P HA 0.070 nan 4.420 nan 0.000 0.272 22 P C -0.698 176.628 177.300 0.044 0.000 1.230 22 P CA -0.276 62.851 63.100 0.045 0.000 0.788 22 P CB 0.560 32.286 31.700 0.044 0.000 0.949 23 L N 2.068 123.320 121.223 0.048 0.000 2.462 23 L HA 0.104 4.445 4.340 0.001 0.000 0.272 23 L C 1.019 177.915 176.870 0.043 0.000 1.166 23 L CA 0.037 54.905 54.840 0.045 0.000 0.880 23 L CB -0.281 41.809 42.059 0.052 0.000 1.142 23 L HN 0.362 nan 8.230 nan 0.000 0.473 24 N N 5.446 124.167 118.700 0.035 0.000 2.482 24 N HA 0.169 4.909 4.740 0.001 0.000 0.242 24 N C -0.815 174.713 175.510 0.029 0.000 1.100 24 N CA 0.049 53.118 53.050 0.032 0.000 0.946 24 N CB 0.094 38.597 38.487 0.026 0.000 1.227 24 N HN 0.786 nan 8.380 nan 0.000 0.508 25 E N 0.845 121.067 120.200 0.036 0.000 2.375 25 E HA 0.053 4.404 4.350 0.001 0.000 0.280 25 E C -1.571 175.059 176.600 0.051 0.000 1.219 25 E CA -0.826 55.593 56.400 0.033 0.000 0.973 25 E CB 0.077 29.789 29.700 0.021 0.000 1.166 25 E HN 0.041 nan 8.360 nan 0.000 0.416 26 E N 1.019 121.246 120.200 0.045 0.000 2.354 26 E HA 0.212 4.563 4.350 0.001 0.000 0.269 26 E C -0.498 176.154 176.600 0.086 0.000 1.036 26 E CA -0.395 56.049 56.400 0.072 0.000 0.876 26 E CB 0.680 30.411 29.700 0.051 0.000 1.009 26 E HN 0.402 nan 8.360 nan 0.000 0.416 27 F N 2.783 122.735 119.950 0.004 0.000 2.602 27 F HA 0.007 4.534 4.527 0.001 0.000 0.367 27 F C 0.282 176.082 175.800 0.001 0.000 1.126 27 F CA 0.656 58.655 58.000 -0.001 0.000 1.321 27 F CB 0.464 39.459 39.000 -0.008 0.000 1.094 27 F HN 0.237 nan 8.300 nan 0.000 0.594 28 R N 6.118 126.041 120.500 -0.962 0.000 2.621 28 R HA 0.236 4.577 4.340 0.001 0.000 0.284 28 R C -2.111 173.570 176.300 -1.031 0.000 0.998 28 R CA -1.680 54.002 56.100 -0.696 0.000 0.895 28 R CB 1.739 31.836 30.300 -0.338 0.000 1.195 28 R HN 0.319 nan 8.270 nan 0.000 0.450 29 P HA -0.217 nan 4.420 nan 0.000 0.217 29 P C 0.264 177.446 177.300 -0.198 0.000 1.148 29 P CA 1.403 64.348 63.100 -0.259 0.000 0.834 29 P CB 0.397 32.070 31.700 -0.045 0.000 0.783 30 E N -0.949 119.131 120.200 -0.200 0.000 2.118 30 E HA -0.177 4.174 4.350 0.001 0.000 0.195 30 E C 1.908 178.442 176.600 -0.109 0.000 0.992 30 E CA 1.184 57.512 56.400 -0.120 0.000 0.804 30 E CB -0.966 28.672 29.700 -0.102 0.000 0.741 30 E HN 0.255 nan 8.360 nan 0.000 0.458 31 M N -0.129 119.363 119.600 -0.180 0.000 2.252 31 M HA -0.212 4.268 4.480 0.001 0.000 0.255 31 M C 1.106 177.399 176.300 -0.012 0.000 1.085 31 M CA 1.028 56.264 55.300 -0.106 0.000 1.059 31 M CB -0.102 32.405 32.600 -0.155 0.000 1.375 31 M HN 0.124 nan 8.290 nan 0.000 0.409 32 L N -0.831 120.395 121.223 0.006 0.000 2.664 32 L HA 0.182 4.523 4.340 0.001 0.000 0.233 32 L C 0.923 177.819 176.870 0.043 0.000 1.113 32 L CA 0.428 55.306 54.840 0.064 0.000 0.896 32 L CB -0.533 41.600 42.059 0.124 0.000 1.163 32 L HN 0.335 nan 8.230 nan 0.000 0.497 33 Q N 0.152 119.960 119.800 0.014 0.000 2.274 33 Q HA 0.242 4.583 4.340 0.001 0.000 0.280 33 Q C 1.266 177.282 176.000 0.028 0.000 1.047 33 Q CA 1.053 56.860 55.803 0.006 0.000 0.907 33 Q CB 0.469 29.201 28.738 -0.010 0.000 1.171 33 Q HN 0.486 nan 8.270 nan 0.000 0.381 34 G N 3.292 112.111 108.800 0.030 0.000 2.245 34 G HA2 -0.256 3.704 3.960 0.001 0.000 0.264 34 G HA3 -0.256 3.704 3.960 0.001 0.000 0.264 34 G C -0.047 174.985 174.900 0.220 0.000 0.985 34 G CA 0.247 45.420 45.100 0.122 0.000 0.625 34 G HN 0.537 nan 8.290 nan 0.000 0.536 35 K N 0.970 121.450 120.400 0.134 0.000 2.440 35 K HA 0.331 4.651 4.320 0.001 0.000 0.270 35 K C 0.585 177.284 176.600 0.165 0.000 0.980 35 K CA 0.477 56.836 56.287 0.120 0.000 0.953 35 K CB 0.394 32.945 32.500 0.086 0.000 0.925 35 K HN 0.547 nan 8.250 nan 0.000 0.497 36 K N 0.815 121.281 120.400 0.110 0.000 2.323 36 K HA 0.515 4.835 4.320 0.001 0.000 0.259 36 K C -0.914 175.728 176.600 0.069 0.000 0.947 36 K CA -0.807 55.542 56.287 0.103 0.000 0.819 36 K CB 1.737 34.245 32.500 0.014 0.000 1.109 36 K HN 0.108 nan 8.250 nan 0.000 0.429 37 V N 4.347 124.312 119.914 0.085 0.000 2.655 37 V HA 0.347 4.468 4.120 0.001 0.000 0.301 37 V C -0.534 175.610 176.094 0.083 0.000 1.082 37 V CA -0.808 61.535 62.300 0.071 0.000 0.899 37 V CB 1.709 33.578 31.823 0.077 0.000 1.014 37 V HN 0.709 nan 8.190 nan 0.000 0.429 38 I N 4.401 125.015 120.570 0.072 0.000 2.396 38 I HA 0.502 4.672 4.170 0.001 0.000 0.292 38 I C -0.564 175.621 176.117 0.112 0.000 0.999 38 I CA -0.561 60.816 61.300 0.127 0.000 1.310 38 I CB 1.766 39.840 38.000 0.124 0.000 1.404 38 I HN 0.333 nan 8.210 nan 0.000 0.496 39 V N 4.395 124.388 119.914 0.132 0.000 2.483 39 V HA 0.359 4.480 4.120 0.001 0.000 0.297 39 V C 0.227 176.365 176.094 0.072 0.000 1.027 39 V CA -0.704 61.640 62.300 0.073 0.000 0.855 39 V CB 1.548 33.395 31.823 0.041 0.000 0.995 39 V HN 0.860 nan 8.190 nan 0.000 0.424 40 T N 0.403 114.989 114.554 0.053 0.000 2.912 40 T HA 0.607 4.957 4.350 0.001 0.000 0.280 40 T C 1.025 175.771 174.700 0.077 0.000 0.989 40 T CA 0.203 62.333 62.100 0.051 0.000 0.995 40 T CB 1.436 70.401 68.868 0.162 0.000 1.077 40 T HN 2.068 nan 8.240 nan 0.000 0.531 41 G N 0.039 108.890 108.800 0.085 0.000 2.390 41 G HA2 0.003 3.964 3.960 0.001 0.000 0.299 41 G HA3 0.003 3.964 3.960 0.001 0.000 0.299 41 G C 0.567 175.481 174.900 0.024 0.000 1.002 41 G CA 0.136 45.293 45.100 0.095 0.000 0.979 41 G HN 1.542 nan 8.290 nan 0.000 0.513 42 A N -0.372 122.442 122.820 -0.011 0.000 2.465 42 A HA 0.619 4.939 4.320 0.001 0.000 0.255 42 A C 2.066 179.603 177.584 -0.078 0.000 1.274 42 A CA 1.291 53.302 52.037 -0.044 0.000 0.920 42 A CB -0.022 18.961 19.000 -0.029 0.000 1.033 42 A HN 1.488 nan 8.150 nan 0.000 0.516 43 S N -0.641 115.021 115.700 -0.064 0.000 2.478 43 S HA 0.213 4.683 4.470 0.001 0.000 0.222 43 S C 0.714 175.272 174.600 -0.071 0.000 1.008 43 S CA 0.280 58.434 58.200 -0.077 0.000 0.928 43 S CB 0.110 63.266 63.200 -0.074 0.000 0.781 43 S HN 0.453 nan 8.310 nan 0.000 0.518 44 K N -0.491 119.875 120.400 -0.057 0.000 2.399 44 K HA 0.640 4.960 4.320 0.001 0.000 0.260 44 K C 0.610 177.184 176.600 -0.044 0.000 1.049 44 K CA -0.491 55.770 56.287 -0.043 0.000 0.890 44 K CB 1.211 33.700 32.500 -0.018 0.000 1.430 44 K HN 0.181 nan 8.250 nan 0.000 0.459 45 G N 0.793 109.578 108.800 -0.026 0.000 2.574 45 G HA2 -0.335 3.625 3.960 0.001 0.000 0.282 45 G HA3 -0.335 3.625 3.960 0.001 0.000 0.282 45 G C 0.855 175.742 174.900 -0.021 0.000 1.257 45 G CA 0.454 45.548 45.100 -0.010 0.000 0.956 45 G HN 0.577 nan 8.290 nan 0.000 0.560 46 I N 1.610 122.177 120.570 -0.005 0.000 2.264 46 I HA -0.073 4.098 4.170 0.001 0.000 0.248 46 I C 3.004 179.104 176.117 -0.029 0.000 1.111 46 I CA 1.920 63.215 61.300 -0.009 0.000 1.382 46 I CB -0.665 37.335 38.000 0.000 0.000 1.060 46 I HN 0.627 nan 8.210 nan 0.000 0.418 47 G N 0.539 109.319 108.800 -0.033 0.000 2.403 47 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 47 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 47 G C 1.749 176.584 174.900 -0.109 0.000 1.154 47 G CA 0.547 45.619 45.100 -0.046 0.000 0.784 47 G HN 0.289 nan 8.290 nan 0.000 0.538 48 R N 0.418 120.819 120.500 -0.165 0.000 2.091 48 R HA -0.100 4.241 4.340 0.001 0.000 0.238 48 R C 2.287 178.285 176.300 -0.503 0.000 1.136 48 R CA 1.663 57.541 56.100 -0.371 0.000 0.959 48 R CB -0.165 29.922 30.300 -0.355 0.000 0.856 48 R HN 0.211 nan 8.270 nan 0.000 0.437 49 E N 0.385 120.446 120.200 -0.232 0.000 2.153 49 E HA -0.199 4.152 4.350 0.001 0.000 0.194 49 E C 2.011 178.620 176.600 0.015 0.000 0.988 49 E CA 1.325 57.671 56.400 -0.090 0.000 0.811 49 E CB -0.181 29.539 29.700 0.034 0.000 0.746 49 E HN 0.526 nan 8.360 nan 0.000 0.466 50 M N 0.202 119.804 119.600 0.004 0.000 2.132 50 M HA -0.074 4.407 4.480 0.001 0.000 0.263 50 M C 2.436 178.767 176.300 0.053 0.000 1.065 50 M CA 1.330 56.669 55.300 0.066 0.000 1.122 50 M CB -0.343 32.263 32.600 0.009 0.000 1.365 50 M HN 0.059 nan 8.290 nan 0.000 0.411 51 A N 0.109 122.901 122.820 -0.047 0.000 1.892 51 A HA -0.206 4.114 4.320 0.001 0.000 0.218 51 A C 1.836 179.465 177.584 0.075 0.000 1.188 51 A CA 1.689 53.710 52.037 -0.027 0.000 0.631 51 A CB -1.071 17.860 19.000 -0.116 0.000 0.822 51 A HN 0.449 nan 8.150 nan 0.000 0.447 52 Y N -0.293 120.010 120.300 0.004 0.000 2.181 52 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 52 Y C 2.630 178.493 175.900 -0.060 0.000 1.146 52 Y CA 0.971 59.034 58.100 -0.062 0.000 1.164 52 Y CB -1.187 37.215 38.460 -0.096 0.000 0.982 52 Y HN 0.465 nan 8.280 nan 0.000 0.515 53 H N -0.357 118.807 119.070 0.157 0.000 2.353 53 H HA -0.114 4.443 4.556 0.001 0.000 0.300 53 H C 2.393 177.767 175.328 0.078 0.000 1.090 53 H CA 1.613 57.716 56.048 0.092 0.000 1.327 53 H CB -0.458 29.334 29.762 0.050 0.000 1.383 53 H HN 0.310 nan 8.280 nan 0.000 0.508 54 L N 0.085 121.425 121.223 0.195 0.000 2.046 54 L HA -0.153 4.188 4.340 0.001 0.000 0.208 54 L C 2.961 179.886 176.870 0.092 0.000 1.077 54 L CA 0.943 55.861 54.840 0.129 0.000 0.747 54 L CB -0.510 41.610 42.059 0.102 0.000 0.896 54 L HN 0.194 nan 8.230 nan 0.000 0.432 55 A N 0.210 123.081 122.820 0.085 0.000 1.873 55 A HA -0.279 4.042 4.320 0.001 0.000 0.218 55 A C 2.294 179.882 177.584 0.007 0.000 1.193 55 A CA 2.028 54.085 52.037 0.033 0.000 0.629 55 A CB -0.517 18.499 19.000 0.027 0.000 0.826 55 A HN 0.318 nan 8.150 nan 0.000 0.447 56 K N -1.443 118.971 120.400 0.022 0.000 2.360 56 K HA -0.021 4.299 4.320 0.001 0.000 0.201 56 K C 1.646 178.266 176.600 0.035 0.000 1.046 56 K CA 1.386 57.681 56.287 0.014 0.000 0.940 56 K CB -0.189 32.332 32.500 0.036 0.000 0.748 56 K HN 0.536 nan 8.250 nan 0.000 0.465 57 M N -1.162 118.471 119.600 0.055 0.000 2.441 57 M HA 0.082 4.563 4.480 0.001 0.000 0.244 57 M C 0.519 176.827 176.300 0.014 0.000 1.122 57 M CA 0.343 55.675 55.300 0.054 0.000 1.041 57 M CB 1.163 33.822 32.600 0.098 0.000 1.438 57 M HN 0.312 nan 8.290 nan 0.000 0.484 58 G N 1.139 109.934 108.800 -0.009 0.000 2.165 58 G HA2 -0.142 3.819 3.960 0.001 0.000 0.226 58 G HA3 -0.142 3.819 3.960 0.001 0.000 0.226 58 G C -0.022 174.831 174.900 -0.078 0.000 1.035 58 G CA 0.029 45.099 45.100 -0.050 0.000 0.744 58 G HN 0.648 nan 8.290 nan 0.000 0.501 59 A N 0.147 122.943 122.820 -0.041 0.000 2.271 59 A HA 0.742 5.062 4.320 0.001 0.000 0.288 59 A C 0.400 177.926 177.584 -0.097 0.000 1.094 59 A CA -0.528 51.496 52.037 -0.022 0.000 0.828 59 A CB 0.464 19.496 19.000 0.054 0.000 1.091 59 A HN 0.474 nan 8.150 nan 0.000 0.493 60 H N -0.274 118.828 119.070 0.053 0.000 2.548 60 H HA 0.498 5.054 4.556 0.001 0.000 0.331 60 H C -0.857 174.518 175.328 0.079 0.000 1.093 60 H CA 0.041 56.130 56.048 0.068 0.000 1.367 60 H CB 1.280 31.078 29.762 0.061 0.000 1.455 60 H HN 0.310 nan 8.280 nan 0.000 0.519 61 V N 3.679 123.719 119.914 0.210 0.000 2.841 61 V HA 0.231 4.351 4.120 0.001 0.000 0.310 61 V C -0.442 175.778 176.094 0.211 0.000 1.090 61 V CA -0.786 61.616 62.300 0.170 0.000 0.930 61 V CB 2.584 34.484 31.823 0.129 0.000 1.014 61 V HN 0.459 nan 8.190 nan 0.000 0.425 62 V N 4.528 124.563 119.914 0.202 0.000 2.588 62 V HA 0.716 4.837 4.120 0.001 0.000 0.304 62 V C -0.415 175.856 176.094 0.295 0.000 1.042 62 V CA -0.658 61.799 62.300 0.262 0.000 0.877 62 V CB 2.017 33.964 31.823 0.206 0.000 0.996 62 V HN 0.776 nan 8.190 nan 0.000 0.425 63 V N 1.337 121.429 119.914 0.297 0.000 2.864 63 V HA 0.996 5.117 4.120 0.001 0.000 0.314 63 V C -0.408 175.791 176.094 0.174 0.000 1.073 63 V CA -0.344 62.076 62.300 0.200 0.000 0.956 63 V CB 1.934 33.830 31.823 0.122 0.000 1.023 63 V HN 0.918 nan 8.190 nan 0.000 0.435 64 T N 1.002 115.557 114.554 0.002 0.000 2.843 64 T HA 0.948 5.299 4.350 0.001 0.000 0.302 64 T C -0.619 174.015 174.700 -0.110 0.000 1.232 64 T CA 0.386 62.409 62.100 -0.128 0.000 1.009 64 T CB 1.692 70.151 68.868 -0.683 0.000 1.254 64 T HN 2.597 nan 8.240 nan 0.000 0.504 65 A N 1.656 124.411 122.820 -0.108 0.000 2.343 65 A HA 0.520 4.841 4.320 0.001 0.000 0.296 65 A C 0.199 177.707 177.584 -0.127 0.000 1.020 65 A CA -0.441 51.532 52.037 -0.107 0.000 0.579 65 A CB 0.040 19.001 19.000 -0.066 0.000 1.441 65 A HN 0.778 nan 8.150 nan 0.000 0.552 66 R N 0.005 120.431 120.500 -0.123 0.000 2.236 66 R HA 0.163 4.504 4.340 0.001 0.000 0.208 66 R C -0.102 176.138 176.300 -0.100 0.000 1.036 66 R CA 1.246 57.259 56.100 -0.145 0.000 1.001 66 R CB 0.085 30.311 30.300 -0.124 0.000 0.896 66 R HN 0.481 nan 8.270 nan 0.000 0.464 67 S N 0.960 116.611 115.700 -0.082 0.000 2.520 67 S HA 0.126 4.596 4.470 0.001 0.000 0.324 67 S C 0.620 175.154 174.600 -0.111 0.000 1.069 67 S CA -0.690 57.464 58.200 -0.077 0.000 1.121 67 S CB 1.660 64.817 63.200 -0.071 0.000 0.971 67 S HN 0.238 nan 8.310 nan 0.000 0.463 68 K N 2.507 122.860 120.400 -0.077 0.000 2.097 68 K HA -0.112 4.208 4.320 0.001 0.000 0.206 68 K C 0.858 177.295 176.600 -0.272 0.000 1.049 68 K CA 1.381 57.581 56.287 -0.144 0.000 0.933 68 K CB -0.077 32.488 32.500 0.109 0.000 0.717 68 K HN 0.337 nan 8.250 nan 0.000 0.442 69 E N 1.274 121.392 120.200 -0.136 0.000 2.047 69 E HA -0.158 4.193 4.350 0.001 0.000 0.191 69 E C 2.292 178.808 176.600 -0.139 0.000 0.987 69 E CA 2.171 58.503 56.400 -0.113 0.000 0.799 69 E CB -0.585 29.080 29.700 -0.058 0.000 0.752 69 E HN 0.633 nan 8.360 nan 0.000 0.449 70 T N -0.563 113.915 114.554 -0.127 0.000 2.821 70 T HA -0.103 4.248 4.350 0.001 0.000 0.267 70 T C 1.971 176.577 174.700 -0.156 0.000 1.046 70 T CA 0.865 62.901 62.100 -0.107 0.000 1.139 70 T CB -0.428 68.394 68.868 -0.077 0.000 0.871 70 T HN 0.040 nan 8.240 nan 0.000 0.454 71 L N 0.637 121.697 121.223 -0.271 0.000 2.046 71 L HA -0.088 4.252 4.340 0.001 0.000 0.208 71 L C 3.173 179.784 176.870 -0.432 0.000 1.077 71 L CA 1.562 56.174 54.840 -0.381 0.000 0.747 71 L CB -0.657 41.060 42.059 -0.571 0.000 0.896 71 L HN 0.307 nan 8.230 nan 0.000 0.432 72 Q N 0.869 120.334 119.800 -0.558 0.000 2.061 72 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 72 Q C 2.042 178.007 176.000 -0.058 0.000 0.984 72 Q CA 1.833 57.482 55.803 -0.257 0.000 0.846 72 Q CB -0.089 28.559 28.738 -0.150 0.000 0.902 72 Q HN 0.331 nan 8.270 nan 0.000 0.421 73 K N -0.817 119.552 120.400 -0.052 0.000 2.063 73 K HA -0.122 4.199 4.320 0.001 0.000 0.208 73 K C 2.047 178.719 176.600 0.119 0.000 1.048 73 K CA 1.559 57.862 56.287 0.027 0.000 0.928 73 K CB -0.241 32.266 32.500 0.013 0.000 0.713 73 K HN 0.083 nan 8.250 nan 0.000 0.442 74 V N 1.130 121.103 119.914 0.100 0.000 2.261 74 V HA -0.232 3.888 4.120 0.001 0.000 0.246 74 V C 2.335 178.557 176.094 0.214 0.000 1.047 74 V CA 1.540 63.960 62.300 0.200 0.000 1.015 74 V CB -0.458 31.375 31.823 0.017 0.000 0.642 74 V HN 0.080 nan 8.190 nan 0.000 0.446 75 V N 0.313 120.297 119.914 0.117 0.000 2.282 75 V HA -0.295 3.825 4.120 0.001 0.000 0.249 75 V C 2.597 178.754 176.094 0.104 0.000 1.057 75 V CA 2.572 64.946 62.300 0.125 0.000 1.032 75 V CB -0.842 31.081 31.823 0.168 0.000 0.645 75 V HN 0.585 nan 8.190 nan 0.000 0.447 76 S N -1.213 114.548 115.700 0.102 0.000 2.356 76 S HA -0.261 4.210 4.470 0.001 0.000 0.223 76 S C 1.978 176.635 174.600 0.095 0.000 1.032 76 S CA 1.803 60.052 58.200 0.080 0.000 1.005 76 S CB -0.505 62.738 63.200 0.072 0.000 0.867 76 S HN 0.763 nan 8.310 nan 0.000 0.449 77 H N 0.824 119.914 119.070 0.033 0.000 2.387 77 H HA -0.056 4.501 4.556 0.001 0.000 0.299 77 H C 2.147 177.456 175.328 -0.032 0.000 1.090 77 H CA 1.259 57.279 56.048 -0.046 0.000 1.332 77 H CB -0.785 28.884 29.762 -0.154 0.000 1.386 77 H HN 0.384 nan 8.280 nan 0.000 0.516 78 C N -0.044 119.277 119.300 0.034 0.000 2.413 78 C HA -0.110 4.351 4.460 0.001 0.000 0.276 78 C C 2.967 177.914 174.990 -0.072 0.000 1.248 78 C CA 0.920 59.937 59.018 -0.002 0.000 1.742 78 C CB -1.181 26.622 27.740 0.105 0.000 2.017 78 C HN 0.519 nan 8.230 nan 0.000 0.481 79 L N 0.913 122.110 121.223 -0.043 0.000 1.994 79 L HA -0.185 4.155 4.340 0.001 0.000 0.208 79 L C 2.691 179.514 176.870 -0.077 0.000 1.071 79 L CA 1.793 56.602 54.840 -0.051 0.000 0.745 79 L CB -0.951 41.089 42.059 -0.030 0.000 0.892 79 L HN 0.445 nan 8.230 nan 0.000 0.431 80 E N 0.332 120.480 120.200 -0.087 0.000 2.171 80 E HA -0.246 4.105 4.350 0.001 0.000 0.197 80 E C 2.148 178.649 176.600 -0.164 0.000 0.997 80 E CA 1.097 57.437 56.400 -0.100 0.000 0.810 80 E CB -0.297 29.371 29.700 -0.054 0.000 0.738 80 E HN 0.532 nan 8.360 nan 0.000 0.467 81 L N -0.429 120.638 121.223 -0.261 0.000 2.492 81 L HA 0.078 4.419 4.340 0.001 0.000 0.223 81 L C 1.325 178.118 176.870 -0.128 0.000 1.132 81 L CA 0.556 55.248 54.840 -0.247 0.000 0.850 81 L CB 0.091 41.939 42.059 -0.352 0.000 0.966 81 L HN 0.366 nan 8.230 nan 0.000 0.454 82 G N -0.270 108.470 108.800 -0.099 0.000 2.145 82 G HA2 -0.141 3.820 3.960 0.001 0.000 0.145 82 G HA3 -0.141 3.820 3.960 0.001 0.000 0.145 82 G C 0.240 175.099 174.900 -0.068 0.000 1.017 82 G CA -0.280 44.779 45.100 -0.069 0.000 0.682 82 G HN 0.361 nan 8.290 nan 0.000 0.504 83 A N 0.454 123.233 122.820 -0.068 0.000 2.484 83 A HA 0.746 5.067 4.320 0.001 0.000 0.268 83 A C 1.879 179.394 177.584 -0.116 0.000 1.114 83 A CA 1.065 53.060 52.037 -0.071 0.000 0.780 83 A CB 0.250 19.228 19.000 -0.037 0.000 1.061 83 A HN 1.919 nan 8.150 nan 0.000 0.505 84 A N 3.018 125.714 122.820 -0.206 0.000 1.954 84 A HA 0.015 4.335 4.320 0.001 0.000 0.222 84 A C 1.418 178.848 177.584 -0.258 0.000 1.199 84 A CA 2.317 54.146 52.037 -0.347 0.000 0.657 84 A CB -0.682 17.877 19.000 -0.735 0.000 0.823 84 A HN 2.164 nan 8.150 nan 0.000 0.463 85 S N -4.139 111.460 115.700 -0.169 0.000 2.588 85 S HA 0.730 5.201 4.470 0.001 0.000 0.269 85 S C -0.844 173.790 174.600 0.056 0.000 1.157 85 S CA -0.099 58.136 58.200 0.058 0.000 0.824 85 S CB 1.302 64.716 63.200 0.357 0.000 1.126 85 S HN 1.840 nan 8.310 nan 0.000 0.464 86 A N 1.494 124.277 122.820 -0.063 0.000 2.488 86 A HA 0.814 5.135 4.320 0.001 0.000 0.295 86 A C -1.188 176.247 177.584 -0.247 0.000 1.045 86 A CA -0.623 51.399 52.037 -0.024 0.000 0.703 86 A CB 1.025 20.033 19.000 0.013 0.000 1.271 86 A HN 0.897 nan 8.150 nan 0.000 0.400 87 H N 0.098 119.257 119.070 0.149 0.000 2.977 87 H HA 0.619 5.175 4.556 0.001 0.000 0.350 87 H C -1.513 173.961 175.328 0.242 0.000 1.238 87 H CA -0.177 55.961 56.048 0.150 0.000 1.124 87 H CB 2.211 32.014 29.762 0.069 0.000 1.866 87 H HN 0.863 nan 8.280 nan 0.000 0.550 88 Y N -0.769 119.679 120.300 0.247 0.000 2.581 88 Y HA 0.768 5.319 4.550 0.001 0.000 0.345 88 Y C -1.530 174.506 175.900 0.227 0.000 1.036 88 Y CA -1.091 57.133 58.100 0.207 0.000 1.042 88 Y CB 1.529 40.064 38.460 0.124 0.000 1.289 88 Y HN 0.413 nan 8.280 nan 0.000 0.471 89 I N 2.255 123.045 120.570 0.368 0.000 2.607 89 I HA 0.706 4.877 4.170 0.001 0.000 0.290 89 I C -0.911 175.416 176.117 0.351 0.000 1.129 89 I CA -1.246 60.236 61.300 0.303 0.000 1.042 89 I CB 2.276 40.567 38.000 0.486 0.000 1.242 89 I HN 0.939 nan 8.210 nan 0.000 0.421 90 A N 4.124 127.120 122.820 0.292 0.000 2.324 90 A HA 1.005 5.326 4.320 0.001 0.000 0.330 90 A C -0.070 177.367 177.584 -0.246 0.000 1.165 90 A CA -0.277 51.816 52.037 0.093 0.000 0.813 90 A CB 1.367 20.443 19.000 0.127 0.000 1.197 90 A HN 0.985 nan 8.150 nan 0.000 0.484 91 G N -0.648 107.731 108.800 -0.701 0.000 2.328 91 G HA2 0.501 4.462 3.960 0.001 0.000 0.295 91 G HA3 0.501 4.462 3.960 0.001 0.000 0.295 91 G C -0.793 173.494 174.900 -1.023 0.000 1.413 91 G CA 0.181 44.449 45.100 -1.386 0.000 0.817 91 G HN 1.087 nan 8.290 nan 0.000 0.546 92 T N 0.296 114.408 114.554 -0.736 0.000 2.837 92 T HA 0.458 4.809 4.350 0.001 0.000 0.285 92 T C 1.257 175.868 174.700 -0.148 0.000 0.984 92 T CA -0.574 61.331 62.100 -0.326 0.000 1.049 92 T CB 0.737 69.493 68.868 -0.187 0.000 0.947 92 T HN 0.323 nan 8.240 nan 0.000 0.472 93 M N 3.375 122.933 119.600 -0.070 0.000 2.628 93 M HA 0.155 4.635 4.480 0.001 0.000 0.232 93 M C 1.451 177.799 176.300 0.080 0.000 1.128 93 M CA 0.523 55.836 55.300 0.022 0.000 1.040 93 M CB -0.796 31.673 32.600 -0.218 0.000 1.608 93 M HN 0.754 nan 8.290 nan 0.000 0.507 94 E N 0.127 120.355 120.200 0.047 0.000 2.274 94 E HA -0.105 4.246 4.350 0.001 0.000 0.194 94 E C 0.389 177.024 176.600 0.057 0.000 0.996 94 E CA 0.459 56.890 56.400 0.051 0.000 0.840 94 E CB 0.181 29.897 29.700 0.026 0.000 0.772 94 E HN 0.277 nan 8.360 nan 0.000 0.491 95 D N 0.261 120.707 120.400 0.078 0.000 2.443 95 D HA 0.039 4.680 4.640 0.001 0.000 0.221 95 D C 0.927 177.313 176.300 0.143 0.000 1.097 95 D CA -0.210 53.851 54.000 0.102 0.000 0.865 95 D CB 0.764 41.627 40.800 0.105 0.000 1.034 95 D HN -0.149 nan 8.370 nan 0.000 0.511 96 M N 2.042 121.696 119.600 0.090 0.000 2.267 96 M HA -0.112 4.369 4.480 0.001 0.000 0.263 96 M C 1.645 177.987 176.300 0.069 0.000 1.063 96 M CA 1.064 56.406 55.300 0.071 0.000 1.090 96 M CB -1.261 31.359 32.600 0.034 0.000 1.392 96 M HN 0.297 nan 8.290 nan 0.000 0.422 97 T N 0.524 115.129 114.554 0.084 0.000 2.737 97 T HA -0.116 4.234 4.350 0.001 0.000 0.265 97 T C 1.569 176.326 174.700 0.094 0.000 1.038 97 T CA 1.101 63.244 62.100 0.072 0.000 1.144 97 T CB -0.546 68.366 68.868 0.073 0.000 0.866 97 T HN 0.316 nan 8.240 nan 0.000 0.434 98 F N 2.740 122.706 119.950 0.028 0.000 2.091 98 F HA -0.132 4.396 4.527 0.001 0.000 0.299 98 F C 2.468 178.319 175.800 0.085 0.000 1.103 98 F CA 1.171 59.198 58.000 0.045 0.000 1.228 98 F CB -0.888 38.121 39.000 0.016 0.000 0.984 98 F HN 0.152 nan 8.300 nan 0.000 0.477 99 A N 0.040 122.831 122.820 -0.050 0.000 1.873 99 A HA -0.311 4.010 4.320 0.001 0.000 0.218 99 A C 2.287 179.808 177.584 -0.105 0.000 1.193 99 A CA 2.070 54.050 52.037 -0.096 0.000 0.629 99 A CB -1.311 17.727 19.000 0.063 0.000 0.826 99 A HN 0.628 nan 8.150 nan 0.000 0.447 100 E N -0.526 119.638 120.200 -0.061 0.000 2.058 100 E HA -0.269 4.082 4.350 0.001 0.000 0.194 100 E C 2.217 178.748 176.600 -0.114 0.000 0.997 100 E CA 1.542 57.905 56.400 -0.063 0.000 0.801 100 E CB -0.190 29.491 29.700 -0.031 0.000 0.746 100 E HN 0.772 nan 8.360 nan 0.000 0.450 101 Q N -0.525 119.196 119.800 -0.132 0.000 2.167 101 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 101 Q C 2.082 177.951 176.000 -0.219 0.000 0.970 101 Q CA 1.180 56.899 55.803 -0.140 0.000 0.855 101 Q CB -0.249 28.442 28.738 -0.079 0.000 0.911 101 Q HN 0.354 nan 8.270 nan 0.000 0.438 102 F N 1.175 120.823 119.950 -0.502 0.000 2.126 102 F HA -0.235 4.292 4.527 0.001 0.000 0.299 102 F C 1.860 177.496 175.800 -0.272 0.000 1.096 102 F CA 1.175 58.865 58.000 -0.517 0.000 1.255 102 F CB -0.336 38.109 39.000 -0.925 0.000 0.997 102 F HN -0.208 nan 8.300 nan 0.000 0.479 103 V N 0.869 120.449 119.914 -0.557 0.000 2.295 103 V HA -0.278 3.843 4.120 0.001 0.000 0.246 103 V C 2.848 178.700 176.094 -0.404 0.000 1.049 103 V CA 1.750 63.728 62.300 -0.537 0.000 1.024 103 V CB -1.747 29.936 31.823 -0.234 0.000 0.648 103 V HN 0.524 nan 8.190 nan 0.000 0.447 104 A N -0.189 122.465 122.820 -0.277 0.000 1.851 104 A HA -0.330 3.991 4.320 0.001 0.000 0.216 104 A C 2.188 179.636 177.584 -0.226 0.000 1.195 104 A CA 2.255 54.170 52.037 -0.203 0.000 0.622 104 A CB -0.649 18.267 19.000 -0.140 0.000 0.831 104 A HN 0.641 nan 8.150 nan 0.000 0.444 105 Q N -0.587 119.067 119.800 -0.244 0.000 2.112 105 Q HA -0.152 4.188 4.340 0.001 0.000 0.206 105 Q C 2.368 178.200 176.000 -0.279 0.000 0.987 105 Q CA 1.569 57.242 55.803 -0.217 0.000 0.858 105 Q CB -0.453 28.195 28.738 -0.150 0.000 0.905 105 Q HN 0.698 nan 8.270 nan 0.000 0.420 106 A N 1.016 123.567 122.820 -0.448 0.000 1.898 106 A HA -0.052 4.269 4.320 0.001 0.000 0.216 106 A C 2.354 179.770 177.584 -0.281 0.000 1.181 106 A CA 1.438 53.222 52.037 -0.422 0.000 0.620 106 A CB -1.129 17.421 19.000 -0.750 0.000 0.819 106 A HN 0.468 nan 8.150 nan 0.000 0.442 107 G N -0.490 108.149 108.800 -0.268 0.000 2.432 107 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 107 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 107 G C 1.662 176.464 174.900 -0.163 0.000 1.135 107 G CA 1.211 46.199 45.100 -0.186 0.000 0.767 107 G HN 0.546 nan 8.290 nan 0.000 0.550 108 K N -0.576 119.721 120.400 -0.171 0.000 2.025 108 K HA 0.087 4.407 4.320 0.001 0.000 0.207 108 K C 2.309 178.809 176.600 -0.167 0.000 1.049 108 K CA 0.413 56.611 56.287 -0.149 0.000 0.933 108 K CB -0.300 32.122 32.500 -0.131 0.000 0.714 108 K HN 0.085 nan 8.250 nan 0.000 0.438 109 L N 0.583 121.679 121.223 -0.212 0.000 2.137 109 L HA -0.171 4.170 4.340 0.001 0.000 0.213 109 L C 1.830 178.562 176.870 -0.230 0.000 1.085 109 L CA 1.844 56.509 54.840 -0.292 0.000 0.760 109 L CB -0.443 41.367 42.059 -0.416 0.000 0.893 109 L HN 0.337 nan 8.230 nan 0.000 0.434 110 M N -2.560 116.931 119.600 -0.182 0.000 2.308 110 M HA 0.273 4.753 4.480 0.001 0.000 0.269 110 M C 1.090 177.265 176.300 -0.209 0.000 1.040 110 M CA 0.604 55.792 55.300 -0.185 0.000 1.024 110 M CB 0.676 33.195 32.600 -0.135 0.000 1.465 110 M HN 0.287 nan 8.290 nan 0.000 0.517 111 G N 1.826 110.531 108.800 -0.158 0.000 2.212 111 G HA2 0.020 3.980 3.960 0.001 0.000 0.255 111 G HA3 0.020 3.980 3.960 0.001 0.000 0.255 111 G C 0.304 175.135 174.900 -0.115 0.000 1.062 111 G CA 0.156 45.178 45.100 -0.130 0.000 0.815 111 G HN 0.879 nan 8.290 nan 0.000 0.497 112 G N -1.728 107.005 108.800 -0.112 0.000 2.318 112 G HA2 0.462 4.423 3.960 0.001 0.000 0.367 112 G HA3 0.462 4.423 3.960 0.001 0.000 0.367 112 G C -1.187 173.663 174.900 -0.083 0.000 1.260 112 G CA -0.095 44.950 45.100 -0.091 0.000 1.055 112 G HN 1.848 nan 8.290 nan 0.000 0.484 113 L N 0.011 121.200 121.223 -0.057 0.000 2.676 113 L HA 0.588 4.929 4.340 0.001 0.000 0.262 113 L C -0.179 176.682 176.870 -0.015 0.000 0.932 113 L CA -0.328 54.488 54.840 -0.039 0.000 0.932 113 L CB 1.797 43.825 42.059 -0.052 0.000 1.355 113 L HN 0.689 nan 8.230 nan 0.000 0.421 114 D N 3.942 124.344 120.400 0.004 0.000 2.380 114 D HA 0.200 4.841 4.640 0.001 0.000 0.212 114 D C 0.087 176.402 176.300 0.025 0.000 1.021 114 D CA 0.601 54.612 54.000 0.018 0.000 0.884 114 D CB 0.955 41.775 40.800 0.032 0.000 1.001 114 D HN 0.463 nan 8.370 nan 0.000 0.506 115 M N 1.278 120.893 119.600 0.025 0.000 2.294 115 M HA 0.262 4.742 4.480 0.001 0.000 0.280 115 M C -2.378 173.933 176.300 0.019 0.000 1.085 115 M CA -0.676 54.639 55.300 0.026 0.000 0.969 115 M CB 2.455 35.075 32.600 0.032 0.000 1.770 115 M HN -0.180 nan 8.290 nan 0.000 0.485 116 L N 6.633 127.862 121.223 0.011 0.000 2.305 116 L HA 0.679 5.019 4.340 0.001 0.000 0.284 116 L C -1.666 175.183 176.870 -0.036 0.000 1.013 116 L CA -0.162 54.678 54.840 0.001 0.000 0.819 116 L CB 1.383 43.446 42.059 0.007 0.000 1.227 116 L HN 0.713 nan 8.230 nan 0.000 0.417 117 I N 6.805 127.352 120.570 -0.038 0.000 2.354 117 I HA 0.305 4.476 4.170 0.001 0.000 0.286 117 I C -0.854 175.182 176.117 -0.136 0.000 1.007 117 I CA -0.508 60.743 61.300 -0.081 0.000 1.167 117 I CB 1.220 39.193 38.000 -0.045 0.000 1.320 117 I HN 0.473 nan 8.210 nan 0.000 0.458 118 L N 6.662 127.714 121.223 -0.285 0.000 2.272 118 L HA 0.428 4.769 4.340 0.001 0.000 0.289 118 L C 0.893 177.493 176.870 -0.449 0.000 1.032 118 L CA -0.094 54.401 54.840 -0.576 0.000 0.810 118 L CB 0.991 42.338 42.059 -1.187 0.000 1.205 118 L HN 0.652 nan 8.230 nan 0.000 0.422 119 N N 1.251 119.807 118.700 -0.240 0.000 2.249 119 N HA -0.057 4.683 4.740 0.001 0.000 0.239 119 N C 0.327 175.868 175.510 0.053 0.000 1.185 119 N CA -0.205 52.829 53.050 -0.027 0.000 0.825 119 N CB 0.501 38.980 38.487 -0.014 0.000 1.372 119 N HN 0.812 nan 8.380 nan 0.000 0.472 120 H N 1.594 120.736 119.070 0.121 0.000 2.852 120 H HA 0.443 5.000 4.556 0.001 0.000 0.362 120 H C 0.681 176.140 175.328 0.218 0.000 1.122 120 H CA 0.025 56.158 56.048 0.142 0.000 1.419 120 H CB 0.494 30.314 29.762 0.097 0.000 1.401 120 H HN 0.204 nan 8.280 nan 0.000 0.609 121 I N -1.692 118.991 120.570 0.189 0.000 3.174 121 I HA 0.479 4.649 4.170 0.001 0.000 0.313 121 I C -0.267 175.967 176.117 0.196 0.000 1.155 121 I CA -1.377 60.010 61.300 0.145 0.000 0.977 121 I CB 2.298 40.390 38.000 0.153 0.000 1.248 121 I HN 0.662 nan 8.210 nan 0.000 0.453 122 T N 1.367 116.021 114.554 0.168 0.000 2.904 122 T HA 0.262 4.613 4.350 0.001 0.000 0.290 122 T C 0.056 174.859 174.700 0.172 0.000 1.018 122 T CA -0.374 61.823 62.100 0.161 0.000 1.075 122 T CB 0.099 69.050 68.868 0.139 0.000 0.986 122 T HN 0.605 nan 8.240 nan 0.000 0.523 123 N N 2.880 121.665 118.700 0.141 0.000 2.412 123 N HA 0.171 4.911 4.740 0.001 0.000 0.258 123 N C 0.112 175.719 175.510 0.162 0.000 1.236 123 N CA 0.301 53.421 53.050 0.117 0.000 0.882 123 N CB 0.685 39.214 38.487 0.070 0.000 1.066 123 N HN 0.760 nan 8.380 nan 0.000 0.465 124 T N -1.727 112.899 114.554 0.120 0.000 2.864 124 T HA 0.745 5.095 4.350 0.001 0.000 0.299 124 T C -0.682 174.014 174.700 -0.007 0.000 1.166 124 T CA -0.762 61.408 62.100 0.117 0.000 1.007 124 T CB 1.117 70.165 68.868 0.300 0.000 1.219 124 T HN 0.431 nan 8.240 nan 0.000 0.506 125 S N 1.170 116.835 115.700 -0.058 0.000 2.651 125 S HA 0.720 5.190 4.470 0.001 0.000 0.279 125 S C -0.908 173.654 174.600 -0.062 0.000 1.148 125 S CA -1.171 56.991 58.200 -0.065 0.000 0.837 125 S CB 0.846 64.007 63.200 -0.065 0.000 1.138 125 S HN 0.869 nan 8.310 nan 0.000 0.478 126 L N 1.863 123.051 121.223 -0.058 0.000 2.313 126 L HA 0.503 4.844 4.340 0.001 0.000 0.282 126 L C -0.286 176.573 176.870 -0.019 0.000 1.092 126 L CA -0.147 54.669 54.840 -0.040 0.000 0.831 126 L CB -0.314 41.719 42.059 -0.043 0.000 1.159 126 L HN 0.724 nan 8.230 nan 0.000 0.442 127 N N 2.337 121.041 118.700 0.008 0.000 2.598 127 N HA 0.460 5.201 4.740 0.001 0.000 0.263 127 N C -1.212 174.334 175.510 0.061 0.000 1.254 127 N CA -0.909 52.151 53.050 0.016 0.000 0.863 127 N CB 1.800 40.284 38.487 -0.005 0.000 1.586 127 N HN 0.344 nan 8.380 nan 0.000 0.491 128 L N 1.338 122.593 121.223 0.054 0.000 2.483 128 L HA 0.202 4.542 4.340 0.001 0.000 0.276 128 L C -0.194 176.759 176.870 0.138 0.000 1.213 128 L CA 0.139 55.033 54.840 0.090 0.000 0.843 128 L CB 0.145 42.232 42.059 0.047 0.000 1.107 128 L HN 0.508 nan 8.230 nan 0.000 0.487 129 F N 2.766 122.756 119.950 0.066 0.000 2.438 129 F HA 0.140 4.668 4.527 0.001 0.000 0.356 129 F C 0.965 176.847 175.800 0.137 0.000 1.099 129 F CA 0.214 58.265 58.000 0.085 0.000 1.185 129 F CB 0.334 39.373 39.000 0.065 0.000 1.115 129 F HN 0.462 nan 8.300 nan 0.000 0.526 130 H N 2.836 121.407 119.070 -0.832 0.000 2.274 130 H HA 0.103 4.659 4.556 0.001 0.000 0.271 130 H C 0.199 174.971 175.328 -0.927 0.000 0.945 130 H CA 0.732 56.376 56.048 -0.673 0.000 1.200 130 H CB 0.730 30.299 29.762 -0.322 0.000 1.456 130 H HN 0.711 nan 8.280 nan 0.000 0.536 131 D N -0.489 119.263 120.400 -1.080 0.000 2.430 131 D HA 0.006 4.646 4.640 0.001 0.000 0.289 131 D C -0.583 175.453 176.300 -0.440 0.000 1.215 131 D CA -0.097 53.463 54.000 -0.733 0.000 0.838 131 D CB 0.503 40.979 40.800 -0.540 0.000 1.290 131 D HN 0.097 nan 8.370 nan 0.000 0.521 132 D N 0.808 120.950 120.400 -0.431 0.000 2.943 132 D HA 0.098 4.738 4.640 0.001 0.000 0.249 132 D C 1.923 178.292 176.300 0.115 0.000 1.231 132 D CA -0.242 53.712 54.000 -0.078 0.000 0.979 132 D CB -0.368 40.442 40.800 0.017 0.000 1.053 132 D HN 0.416 nan 8.370 nan 0.000 0.504 133 I N -1.052 119.510 120.570 -0.014 0.000 2.248 133 I HA -0.286 3.884 4.170 0.001 0.000 0.248 133 I C 1.746 177.831 176.117 -0.054 0.000 1.107 133 I CA 1.283 62.569 61.300 -0.024 0.000 1.373 133 I CB -0.446 37.477 38.000 -0.129 0.000 1.055 133 I HN 0.115 nan 8.210 nan 0.000 0.418 134 H N 0.099 119.235 119.070 0.109 0.000 2.387 134 H HA -0.206 4.351 4.556 0.001 0.000 0.299 134 H C 2.232 177.637 175.328 0.129 0.000 1.099 134 H CA 2.289 58.395 56.048 0.097 0.000 1.315 134 H CB -0.840 28.970 29.762 0.079 0.000 1.380 134 H HN 0.600 nan 8.280 nan 0.000 0.513 135 H N 0.845 120.013 119.070 0.164 0.000 2.357 135 H HA -0.053 4.504 4.556 0.001 0.000 0.301 135 H C 2.232 177.637 175.328 0.128 0.000 1.082 135 H CA 1.438 57.570 56.048 0.141 0.000 1.342 135 H CB -0.200 29.644 29.762 0.137 0.000 1.389 135 H HN 0.018 nan 8.280 nan 0.000 0.511 136 V N 0.775 120.710 119.914 0.035 0.000 2.332 136 V HA -0.258 3.862 4.120 0.001 0.000 0.248 136 V C 2.656 178.720 176.094 -0.049 0.000 1.055 136 V CA 2.273 64.543 62.300 -0.050 0.000 1.038 136 V CB -0.595 31.227 31.823 -0.002 0.000 0.651 136 V HN 0.406 nan 8.190 nan 0.000 0.450 137 R N 0.299 120.809 120.500 0.017 0.000 2.073 137 R HA -0.150 4.191 4.340 0.001 0.000 0.229 137 R C 2.439 178.756 176.300 0.029 0.000 1.120 137 R CA 1.724 57.847 56.100 0.038 0.000 0.967 137 R CB -0.230 30.121 30.300 0.084 0.000 0.862 137 R HN 0.455 nan 8.270 nan 0.000 0.436 138 K N -0.082 120.338 120.400 0.034 0.000 2.097 138 K HA -0.069 4.252 4.320 0.001 0.000 0.205 138 K C 1.930 178.526 176.600 -0.008 0.000 1.050 138 K CA 1.671 57.978 56.287 0.033 0.000 0.938 138 K CB 0.052 32.597 32.500 0.075 0.000 0.718 138 K HN 0.121 nan 8.250 nan 0.000 0.442 139 S N 1.568 117.206 115.700 -0.102 0.000 2.353 139 S HA -0.223 4.248 4.470 0.001 0.000 0.222 139 S C 1.785 176.358 174.600 -0.045 0.000 1.035 139 S CA 1.695 59.830 58.200 -0.108 0.000 1.025 139 S CB -0.333 62.727 63.200 -0.232 0.000 0.902 139 S HN 0.447 nan 8.310 nan 0.000 0.440 140 M N 1.635 121.222 119.600 -0.022 0.000 2.082 140 M HA -0.178 4.303 4.480 0.001 0.000 0.258 140 M C 1.739 178.095 176.300 0.092 0.000 1.069 140 M CA 1.819 57.161 55.300 0.070 0.000 1.102 140 M CB -0.643 32.002 32.600 0.074 0.000 1.336 140 M HN 0.166 nan 8.290 nan 0.000 0.404 141 E N 0.119 120.347 120.200 0.047 0.000 2.028 141 E HA -0.127 4.224 4.350 0.001 0.000 0.191 141 E C 2.249 178.873 176.600 0.040 0.000 0.988 141 E CA 1.631 58.050 56.400 0.031 0.000 0.799 141 E CB -0.575 29.149 29.700 0.039 0.000 0.755 141 E HN 0.500 nan 8.360 nan 0.000 0.447 142 V N 2.317 122.270 119.914 0.066 0.000 2.346 142 V HA -0.164 3.956 4.120 0.001 0.000 0.244 142 V C 1.642 177.796 176.094 0.100 0.000 1.037 142 V CA 1.542 63.928 62.300 0.142 0.000 1.029 142 V CB -0.415 31.500 31.823 0.153 0.000 0.663 142 V HN 0.164 nan 8.190 nan 0.000 0.454 143 N N -0.996 117.676 118.700 -0.046 0.000 2.446 143 N HA 0.007 4.748 4.740 0.001 0.000 0.179 143 N C 1.230 176.429 175.510 -0.519 0.000 1.054 143 N CA 0.868 53.739 53.050 -0.297 0.000 0.905 143 N CB 0.125 38.462 38.487 -0.250 0.000 0.973 143 N HN 0.585 nan 8.380 nan 0.000 0.448 144 F N -0.099 119.633 119.950 -0.363 0.000 2.423 144 F HA 0.286 4.814 4.527 0.001 0.000 0.269 144 F C 1.674 177.394 175.800 -0.133 0.000 0.880 144 F CA -0.219 57.595 58.000 -0.311 0.000 1.134 144 F CB -0.683 38.193 39.000 -0.207 0.000 1.143 144 F HN -0.187 nan 8.300 nan 0.000 0.802 145 L N 1.408 122.259 121.223 -0.620 0.000 2.012 145 L HA -0.120 4.220 4.340 0.001 0.000 0.210 145 L C 2.758 179.459 176.870 -0.281 0.000 1.073 145 L CA 2.522 56.975 54.840 -0.644 0.000 0.748 145 L CB -1.212 40.658 42.059 -0.314 0.000 0.891 145 L HN 0.504 nan 8.230 nan 0.000 0.431 146 S N -1.803 113.878 115.700 -0.033 0.000 2.402 146 S HA -0.272 4.198 4.470 0.001 0.000 0.233 146 S C 2.040 176.788 174.600 0.247 0.000 1.030 146 S CA 1.348 59.636 58.200 0.147 0.000 1.003 146 S CB -0.918 62.472 63.200 0.316 0.000 0.813 146 S HN 0.483 nan 8.310 nan 0.000 0.477 147 Y N 1.753 122.043 120.300 -0.018 0.000 2.263 147 Y HA 0.108 4.659 4.550 0.001 0.000 0.292 147 Y C 2.765 178.746 175.900 0.135 0.000 1.130 147 Y CA -0.087 58.064 58.100 0.085 0.000 1.179 147 Y CB -0.950 37.579 38.460 0.116 0.000 0.998 147 Y HN 0.153 nan 8.280 nan 0.000 0.532 148 V N -1.169 118.753 119.914 0.014 0.000 2.295 148 V HA -0.259 3.862 4.120 0.001 0.000 0.246 148 V C 2.346 178.412 176.094 -0.048 0.000 1.049 148 V CA 1.624 63.799 62.300 -0.208 0.000 1.024 148 V CB -1.137 30.212 31.823 -0.790 0.000 0.648 148 V HN 0.174 nan 8.190 nan 0.000 0.447 149 V N -0.046 119.835 119.914 -0.056 0.000 2.332 149 V HA -0.277 3.844 4.120 0.001 0.000 0.248 149 V C 2.328 178.448 176.094 0.043 0.000 1.055 149 V CA 2.041 64.339 62.300 -0.005 0.000 1.038 149 V CB -0.633 31.190 31.823 -0.001 0.000 0.651 149 V HN 0.444 nan 8.190 nan 0.000 0.450 150 L N -0.549 120.725 121.223 0.085 0.000 2.056 150 L HA -0.154 4.186 4.340 0.001 0.000 0.207 150 L C 2.634 179.559 176.870 0.093 0.000 1.078 150 L CA 1.943 56.835 54.840 0.086 0.000 0.749 150 L CB -0.989 41.130 42.059 0.100 0.000 0.901 150 L HN 0.313 nan 8.230 nan 0.000 0.433 151 T N -0.589 114.059 114.554 0.156 0.000 2.708 151 T HA -0.152 4.198 4.350 0.001 0.000 0.266 151 T C 2.031 176.819 174.700 0.146 0.000 1.037 151 T CA 1.391 63.613 62.100 0.204 0.000 1.146 151 T CB -0.228 68.875 68.868 0.392 0.000 0.865 151 T HN 0.040 nan 8.240 nan 0.000 0.435 152 V N 1.940 121.921 119.914 0.113 0.000 2.282 152 V HA -0.235 3.886 4.120 0.001 0.000 0.249 152 V C 2.907 179.026 176.094 0.041 0.000 1.057 152 V CA 1.862 64.207 62.300 0.076 0.000 1.032 152 V CB -1.267 30.586 31.823 0.050 0.000 0.645 152 V HN 0.549 nan 8.190 nan 0.000 0.447 153 A N -0.399 122.434 122.820 0.022 0.000 1.978 153 A HA -0.072 4.249 4.320 0.001 0.000 0.220 153 A C 2.284 179.856 177.584 -0.020 0.000 1.170 153 A CA 2.136 54.166 52.037 -0.012 0.000 0.636 153 A CB -0.541 18.439 19.000 -0.035 0.000 0.810 153 A HN 0.617 nan 8.150 nan 0.000 0.448 154 A N -1.311 121.512 122.820 0.004 0.000 2.044 154 A HA 0.281 4.602 4.320 0.001 0.000 0.213 154 A C 1.906 179.494 177.584 0.006 0.000 1.169 154 A CA 0.949 52.982 52.037 -0.006 0.000 0.724 154 A CB -0.380 18.628 19.000 0.014 0.000 0.840 154 A HN 0.455 nan 8.150 nan 0.000 0.463 155 L N 0.655 121.896 121.223 0.031 0.000 2.043 155 L HA -0.073 4.267 4.340 0.001 0.000 0.212 155 L C -0.780 176.080 176.870 -0.018 0.000 1.075 155 L CA 2.313 57.168 54.840 0.025 0.000 0.752 155 L CB -1.125 40.961 42.059 0.045 0.000 0.891 155 L HN 0.148 nan 8.230 nan 0.000 0.432 156 P HA -0.197 nan 4.420 nan 0.000 0.215 156 P C 2.065 179.342 177.300 -0.039 0.000 1.157 156 P CA 1.805 64.883 63.100 -0.036 0.000 0.874 156 P CB -0.071 31.608 31.700 -0.034 0.000 0.790 157 M N -1.820 117.756 119.600 -0.039 0.000 2.175 157 M HA -0.122 4.358 4.480 0.001 0.000 0.264 157 M C 2.047 178.328 176.300 -0.032 0.000 1.063 157 M CA 1.639 56.914 55.300 -0.042 0.000 1.119 157 M CB -0.772 31.796 32.600 -0.053 0.000 1.377 157 M HN -0.070 nan 8.290 nan 0.000 0.415 158 L N -0.365 120.845 121.223 -0.022 0.000 2.141 158 L HA -0.194 4.146 4.340 0.001 0.000 0.209 158 L C 2.376 179.232 176.870 -0.024 0.000 1.094 158 L CA 1.136 55.970 54.840 -0.011 0.000 0.763 158 L CB -0.501 41.567 42.059 0.015 0.000 0.908 158 L HN 0.253 nan 8.230 nan 0.000 0.437 159 K N -0.136 120.238 120.400 -0.043 0.000 2.057 159 K HA -0.200 4.121 4.320 0.001 0.000 0.207 159 K C 2.134 178.708 176.600 -0.042 0.000 1.049 159 K CA 1.338 57.589 56.287 -0.060 0.000 0.931 159 K CB -0.126 32.327 32.500 -0.079 0.000 0.714 159 K HN 0.394 nan 8.250 nan 0.000 0.440 160 Q N 0.152 119.930 119.800 -0.037 0.000 2.152 160 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 160 Q C 1.880 177.866 176.000 -0.024 0.000 0.985 160 Q CA 1.962 57.746 55.803 -0.031 0.000 0.863 160 Q CB -0.078 28.640 28.738 -0.033 0.000 0.904 160 Q HN 0.319 nan 8.270 nan 0.000 0.422 161 S N -0.526 115.162 115.700 -0.020 0.000 2.540 161 S HA 0.085 4.555 4.470 0.001 0.000 0.218 161 S C 0.214 174.812 174.600 -0.004 0.000 0.977 161 S CA -0.355 57.839 58.200 -0.011 0.000 0.918 161 S CB 0.227 63.422 63.200 -0.008 0.000 0.806 161 S HN 0.254 nan 8.310 nan 0.000 0.496 162 N N 2.035 120.730 118.700 -0.008 0.000 2.714 162 N HA -0.113 4.628 4.740 0.001 0.000 0.253 162 N C 0.451 175.970 175.510 0.015 0.000 1.024 162 N CA 0.895 53.945 53.050 -0.001 0.000 0.726 162 N CB -1.541 36.948 38.487 0.003 0.000 0.908 162 N HN 0.692 nan 8.380 nan 0.000 0.542 163 G N -0.890 107.920 108.800 0.016 0.000 2.546 163 G HA2 0.624 4.584 3.960 0.001 0.000 0.239 163 G HA3 0.624 4.584 3.960 0.001 0.000 0.239 163 G C -0.378 174.550 174.900 0.046 0.000 1.476 163 G CA -0.031 45.086 45.100 0.028 0.000 1.064 163 G HN 0.238 nan 8.290 nan 0.000 0.561 164 S N -1.146 114.584 115.700 0.049 0.000 2.543 164 S HA 0.437 4.908 4.470 0.001 0.000 0.271 164 S C -0.947 173.683 174.600 0.050 0.000 1.148 164 S CA -0.355 57.879 58.200 0.057 0.000 0.914 164 S CB 1.604 64.829 63.200 0.042 0.000 1.096 164 S HN 0.479 nan 8.310 nan 0.000 0.471 165 I N 2.314 122.922 120.570 0.063 0.000 2.354 165 I HA 0.510 4.681 4.170 0.001 0.000 0.292 165 I C -0.803 175.290 176.117 -0.040 0.000 0.989 165 I CA -0.841 60.474 61.300 0.025 0.000 1.188 165 I CB 1.548 39.604 38.000 0.094 0.000 1.342 165 I HN 0.265 nan 8.210 nan 0.000 0.457 166 V N 7.125 126.985 119.914 -0.091 0.000 2.448 166 V HA 0.409 4.530 4.120 0.001 0.000 0.295 166 V C -0.198 175.782 176.094 -0.191 0.000 1.025 166 V CA -0.685 61.543 62.300 -0.119 0.000 0.859 166 V CB 1.942 33.712 31.823 -0.088 0.000 0.988 166 V HN 0.400 nan 8.190 nan 0.000 0.431 167 V N 5.565 125.356 119.914 -0.206 0.000 2.378 167 V HA 0.370 4.490 4.120 0.001 0.000 0.288 167 V C -0.078 175.954 176.094 -0.102 0.000 1.016 167 V CA -0.677 61.492 62.300 -0.218 0.000 0.840 167 V CB 1.903 33.487 31.823 -0.398 0.000 0.994 167 V HN 0.626 nan 8.190 nan 0.000 0.431 168 V N 4.446 124.342 119.914 -0.030 0.000 2.427 168 V HA 0.461 4.582 4.120 0.001 0.000 0.268 168 V C 0.553 176.644 176.094 -0.006 0.000 1.046 168 V CA 0.567 62.857 62.300 -0.016 0.000 0.970 168 V CB 0.983 32.806 31.823 0.001 0.000 1.001 168 V HN 0.959 nan 8.190 nan 0.000 0.476 169 S N 3.396 119.069 115.700 -0.044 0.000 3.137 169 S HA 0.847 5.318 4.470 0.001 0.000 0.292 169 S C -0.310 174.277 174.600 -0.021 0.000 1.041 169 S CA 0.110 58.268 58.200 -0.069 0.000 0.956 169 S CB 1.983 65.124 63.200 -0.098 0.000 1.360 169 S HN 0.898 nan 8.310 nan 0.000 0.690 170 S N -0.765 114.928 115.700 -0.012 0.000 2.565 170 S HA 0.429 4.900 4.470 0.001 0.000 0.269 170 S C 0.462 175.113 174.600 0.085 0.000 1.153 170 S CA -0.623 57.620 58.200 0.070 0.000 0.835 170 S CB 0.532 63.833 63.200 0.169 0.000 1.122 170 S HN 0.615 nan 8.310 nan 0.000 0.462 171 L N 2.124 123.431 121.223 0.141 0.000 2.129 171 L HA -0.075 4.266 4.340 0.001 0.000 0.212 171 L C 2.559 179.612 176.870 0.305 0.000 1.087 171 L CA 1.850 56.823 54.840 0.222 0.000 0.757 171 L CB -0.567 41.672 42.059 0.301 0.000 0.896 171 L HN 0.835 nan 8.230 nan 0.000 0.434 172 A N -0.333 122.654 122.820 0.279 0.000 2.238 172 A HA 0.141 4.462 4.320 0.001 0.000 0.208 172 A C 1.875 179.674 177.584 0.357 0.000 1.177 172 A CA 0.793 53.075 52.037 0.407 0.000 0.804 172 A CB -0.556 18.587 19.000 0.239 0.000 0.823 172 A HN 0.399 nan 8.150 nan 0.000 0.482 173 G N -1.223 107.636 108.800 0.099 0.000 3.314 173 G HA2 0.255 4.216 3.960 0.001 0.000 0.238 173 G HA3 0.255 4.216 3.960 0.001 0.000 0.238 173 G C 0.995 175.439 174.900 -0.759 0.000 1.184 173 G CA 0.000 44.975 45.100 -0.209 0.000 0.806 173 G HN 0.257 nan 8.290 nan 0.000 0.536 174 K N -0.651 119.476 120.400 -0.455 0.000 2.585 174 K HA 0.211 4.532 4.320 0.001 0.000 0.210 174 K C 0.292 176.849 176.600 -0.073 0.000 1.504 174 K CA 0.463 56.512 56.287 -0.396 0.000 1.029 174 K CB 1.390 33.840 32.500 -0.083 0.000 1.332 174 K HN 0.338 nan 8.250 nan 0.000 0.569 175 V N -2.310 117.737 119.914 0.221 0.000 3.206 175 V HA 0.851 4.972 4.120 0.001 0.000 0.305 175 V C -1.282 175.031 176.094 0.365 0.000 1.257 175 V CA -1.376 61.087 62.300 0.272 0.000 1.057 175 V CB 1.733 33.606 31.823 0.082 0.000 1.075 175 V HN 0.011 nan 8.190 nan 0.000 0.443 176 A N 1.356 124.283 122.820 0.178 0.000 2.301 176 A HA 0.886 5.207 4.320 0.001 0.000 0.298 176 A C -1.232 176.364 177.584 0.021 0.000 1.185 176 A CA -0.330 51.793 52.037 0.144 0.000 0.830 176 A CB 0.270 19.293 19.000 0.039 0.000 1.112 176 A HN 0.969 nan 8.150 nan 0.000 0.508 177 Y N 1.837 122.187 120.300 0.083 0.000 2.536 177 Y HA 0.563 5.113 4.550 0.001 0.000 0.347 177 Y C -1.829 174.096 175.900 0.042 0.000 1.000 177 Y CA -2.109 56.024 58.100 0.056 0.000 1.051 177 Y CB 1.440 39.936 38.460 0.061 0.000 1.259 177 Y HN 0.579 nan 8.280 nan 0.000 0.468 178 P HA 0.156 nan 4.420 nan 0.000 0.274 178 P C -0.089 177.291 177.300 0.133 0.000 1.246 178 P CA -0.123 63.057 63.100 0.134 0.000 0.795 178 P CB 0.892 32.648 31.700 0.093 0.000 1.006 179 M N -2.337 117.326 119.600 0.106 0.000 2.979 179 M HA -0.147 4.334 4.480 0.001 0.000 0.202 179 M C 0.367 176.713 176.300 0.075 0.000 0.602 179 M CA 1.179 56.528 55.300 0.081 0.000 0.774 179 M CB -3.118 29.508 32.600 0.043 0.000 2.769 179 M HN 0.368 nan 8.290 nan 0.000 0.294 180 V N -2.457 117.515 119.914 0.097 0.000 2.727 180 V HA 0.822 4.942 4.120 0.001 0.000 0.336 180 V C 1.522 177.722 176.094 0.176 0.000 1.228 180 V CA 0.266 62.632 62.300 0.110 0.000 1.270 180 V CB -0.089 31.746 31.823 0.020 0.000 1.486 180 V HN 0.341 nan 8.190 nan 0.000 0.638 181 A N 1.576 124.479 122.820 0.138 0.000 1.877 181 A HA 0.094 4.415 4.320 0.001 0.000 0.216 181 A C 2.368 179.955 177.584 0.004 0.000 1.186 181 A CA 2.377 54.437 52.037 0.037 0.000 0.620 181 A CB -0.583 18.389 19.000 -0.046 0.000 0.822 181 A HN 1.202 nan 8.150 nan 0.000 0.443 182 A N -1.754 121.105 122.820 0.064 0.000 1.897 182 A HA -0.048 4.272 4.320 0.001 0.000 0.215 182 A C 2.151 179.755 177.584 0.033 0.000 1.181 182 A CA 1.553 53.588 52.037 -0.003 0.000 0.620 182 A CB -0.828 18.160 19.000 -0.020 0.000 0.821 182 A HN 0.739 nan 8.150 nan 0.000 0.443 183 Y N 0.807 121.106 120.300 -0.002 0.000 2.165 183 Y HA -0.206 4.344 4.550 0.001 0.000 0.286 183 Y C 2.886 178.794 175.900 0.013 0.000 1.155 183 Y CA 2.055 60.157 58.100 0.003 0.000 1.164 183 Y CB -0.329 38.156 38.460 0.043 0.000 0.978 183 Y HN 0.336 nan 8.280 nan 0.000 0.513 184 S N 0.080 115.897 115.700 0.195 0.000 2.368 184 S HA -0.155 4.316 4.470 0.001 0.000 0.224 184 S C 2.276 176.921 174.600 0.074 0.000 1.029 184 S CA 1.142 59.450 58.200 0.180 0.000 0.988 184 S CB -0.888 62.441 63.200 0.214 0.000 0.838 184 S HN 0.636 nan 8.310 nan 0.000 0.462 185 A N 1.638 124.426 122.820 -0.054 0.000 1.873 185 A HA -0.139 4.182 4.320 0.001 0.000 0.218 185 A C 2.555 180.074 177.584 -0.108 0.000 1.193 185 A CA 2.711 54.675 52.037 -0.122 0.000 0.629 185 A CB -1.596 17.309 19.000 -0.157 0.000 0.826 185 A HN 0.915 nan 8.150 nan 0.000 0.447 186 S N -0.664 114.953 115.700 -0.138 0.000 2.382 186 S HA -0.161 4.310 4.470 0.001 0.000 0.228 186 S C 1.862 176.340 174.600 -0.204 0.000 1.027 186 S CA 1.475 59.567 58.200 -0.180 0.000 0.991 186 S CB -0.241 62.854 63.200 -0.175 0.000 0.823 186 S HN 0.470 nan 8.310 nan 0.000 0.469 187 K N 0.539 120.812 120.400 -0.212 0.000 2.103 187 K HA 0.166 4.487 4.320 0.001 0.000 0.204 187 K C 1.733 178.297 176.600 -0.061 0.000 1.052 187 K CA 0.794 56.966 56.287 -0.192 0.000 0.945 187 K CB -0.814 31.523 32.500 -0.271 0.000 0.722 187 K HN 0.517 nan 8.250 nan 0.000 0.443 188 F N 1.689 121.545 119.950 -0.157 0.000 2.102 188 F HA -0.229 4.299 4.527 0.001 0.000 0.298 188 F C 2.504 178.206 175.800 -0.163 0.000 1.105 188 F CA 1.221 59.151 58.000 -0.117 0.000 1.239 188 F CB -0.367 38.572 39.000 -0.101 0.000 0.991 188 F HN 0.025 nan 8.300 nan 0.000 0.474 189 A N 0.236 122.987 122.820 -0.115 0.000 1.917 189 A HA -0.211 4.109 4.320 0.001 0.000 0.219 189 A C 2.158 179.564 177.584 -0.297 0.000 1.182 189 A CA 1.673 53.446 52.037 -0.440 0.000 0.633 189 A CB -1.173 17.231 19.000 -0.994 0.000 0.819 189 A HN 0.427 nan 8.150 nan 0.000 0.448 190 L N -0.700 120.478 121.223 -0.075 0.000 2.131 190 L HA -0.184 4.156 4.340 0.001 0.000 0.210 190 L C 2.397 179.447 176.870 0.299 0.000 1.092 190 L CA 1.544 56.565 54.840 0.302 0.000 0.759 190 L CB -0.452 41.711 42.059 0.173 0.000 0.903 190 L HN 0.439 nan 8.230 nan 0.000 0.435 191 D N 0.004 120.454 120.400 0.083 0.000 2.091 191 D HA -0.117 4.524 4.640 0.001 0.000 0.199 191 D C 2.141 178.481 176.300 0.066 0.000 0.980 191 D CA 1.441 55.467 54.000 0.044 0.000 0.831 191 D CB -0.152 40.591 40.800 -0.094 0.000 0.987 191 D HN 0.152 nan 8.370 nan 0.000 0.460 192 G N -0.493 108.329 108.800 0.036 0.000 2.440 192 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 192 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 192 G C 1.655 176.570 174.900 0.026 0.000 1.154 192 G CA 0.786 45.896 45.100 0.016 0.000 0.767 192 G HN 0.352 nan 8.290 nan 0.000 0.552 193 F N 0.359 120.296 119.950 -0.021 0.000 2.039 193 F HA 0.131 4.658 4.527 0.001 0.000 0.294 193 F C 2.361 178.064 175.800 -0.163 0.000 1.130 193 F CA 1.375 59.338 58.000 -0.061 0.000 1.189 193 F CB -0.157 38.885 39.000 0.069 0.000 0.983 193 F HN 0.106 nan 8.300 nan 0.000 0.471 194 F N -0.140 119.940 119.950 0.217 0.000 2.325 194 F HA -0.118 4.410 4.527 0.001 0.000 0.299 194 F C 2.591 178.332 175.800 -0.099 0.000 1.090 194 F CA 1.242 59.275 58.000 0.054 0.000 1.392 194 F CB -0.917 38.169 39.000 0.143 0.000 1.053 194 F HN -0.106 nan 8.300 nan 0.000 0.521 195 S N -0.574 115.171 115.700 0.076 0.000 2.368 195 S HA -0.155 4.316 4.470 0.001 0.000 0.224 195 S C 2.271 176.807 174.600 -0.107 0.000 1.029 195 S CA 1.377 59.572 58.200 -0.008 0.000 0.988 195 S CB -0.404 62.796 63.200 -0.000 0.000 0.838 195 S HN 0.278 nan 8.310 nan 0.000 0.462 196 S N 2.321 117.916 115.700 -0.175 0.000 2.359 196 S HA -0.121 4.350 4.470 0.001 0.000 0.224 196 S C 1.987 176.395 174.600 -0.321 0.000 1.035 196 S CA 1.642 59.696 58.200 -0.244 0.000 1.018 196 S CB -0.648 62.381 63.200 -0.285 0.000 0.876 196 S HN 0.751 nan 8.310 nan 0.000 0.448 197 I N 0.138 120.415 120.570 -0.488 0.000 2.676 197 I HA 0.002 4.172 4.170 0.001 0.000 0.259 197 I C 2.331 178.082 176.117 -0.609 0.000 1.194 197 I CA 1.128 62.081 61.300 -0.577 0.000 1.473 197 I CB -0.294 37.255 38.000 -0.751 0.000 1.096 197 I HN 0.088 nan 8.210 nan 0.000 0.443 198 R N 1.876 122.143 120.500 -0.389 0.000 2.081 198 R HA -0.177 4.163 4.340 0.001 0.000 0.235 198 R C 2.183 178.411 176.300 -0.121 0.000 1.131 198 R CA 1.731 57.680 56.100 -0.251 0.000 0.960 198 R CB -0.099 30.151 30.300 -0.083 0.000 0.856 198 R HN 0.357 nan 8.270 nan 0.000 0.436 199 K N 0.197 120.533 120.400 -0.107 0.000 2.148 199 K HA -0.116 4.205 4.320 0.001 0.000 0.204 199 K C 1.907 178.494 176.600 -0.022 0.000 1.050 199 K CA 1.630 57.892 56.287 -0.042 0.000 0.942 199 K CB 0.108 32.584 32.500 -0.041 0.000 0.724 199 K HN 0.332 nan 8.250 nan 0.000 0.446 200 E N -0.563 119.602 120.200 -0.058 0.000 2.107 200 E HA -0.160 4.191 4.350 0.001 0.000 0.191 200 E C 1.570 178.284 176.600 0.190 0.000 0.982 200 E CA 0.861 57.275 56.400 0.023 0.000 0.809 200 E CB -0.037 29.653 29.700 -0.016 0.000 0.756 200 E HN 0.303 nan 8.360 nan 0.000 0.459 201 Y N 1.114 121.401 120.300 -0.023 0.000 2.333 201 Y HA -0.086 4.464 4.550 0.001 0.000 0.290 201 Y C 2.502 178.401 175.900 -0.003 0.000 1.144 201 Y CA 0.415 58.511 58.100 -0.006 0.000 1.228 201 Y CB -0.596 37.871 38.460 0.012 0.000 0.985 201 Y HN -0.040 nan 8.280 nan 0.000 0.542 202 S N -0.285 115.509 115.700 0.157 0.000 2.371 202 S HA -0.108 4.363 4.470 0.001 0.000 0.224 202 S C 2.239 176.869 174.600 0.051 0.000 1.029 202 S CA 1.368 59.619 58.200 0.086 0.000 0.978 202 S CB -0.606 62.629 63.200 0.058 0.000 0.833 202 S HN 0.404 nan 8.310 nan 0.000 0.466 203 V N -0.861 119.077 119.914 0.040 0.000 2.951 203 V HA 0.174 4.295 4.120 0.001 0.000 0.255 203 V C 1.448 177.551 176.094 0.014 0.000 1.088 203 V CA 1.173 63.478 62.300 0.009 0.000 1.109 203 V CB -0.481 31.329 31.823 -0.022 0.000 0.724 203 V HN 0.286 nan 8.190 nan 0.000 0.471 204 S N 0.168 115.889 115.700 0.035 0.000 2.593 204 S HA 0.222 4.692 4.470 0.001 0.000 0.217 204 S C 0.674 175.272 174.600 -0.002 0.000 0.966 204 S CA -0.244 57.966 58.200 0.017 0.000 0.914 204 S CB -0.243 62.972 63.200 0.025 0.000 0.776 204 S HN 0.632 nan 8.310 nan 0.000 0.523 205 R N 0.448 120.954 120.500 0.010 0.000 3.502 205 R HA -0.131 4.210 4.340 0.001 0.000 0.266 205 R C -0.769 175.510 176.300 -0.034 0.000 1.077 205 R CA 0.199 56.298 56.100 -0.001 0.000 0.718 205 R CB -2.948 27.349 30.300 -0.005 0.000 1.120 205 R HN 0.271 nan 8.270 nan 0.000 0.457 206 V N 1.461 121.334 119.914 -0.069 0.000 2.427 206 V HA 0.073 4.193 4.120 0.001 0.000 0.268 206 V C 1.554 177.589 176.094 -0.097 0.000 1.046 206 V CA -0.090 62.101 62.300 -0.182 0.000 0.970 206 V CB 1.257 32.767 31.823 -0.521 0.000 1.001 206 V HN 0.293 nan 8.190 nan 0.000 0.476 207 N N 4.272 122.934 118.700 -0.064 0.000 3.052 207 N HA 0.203 4.944 4.740 0.001 0.000 0.302 207 N C -0.766 174.750 175.510 0.009 0.000 1.332 207 N CA -0.255 52.792 53.050 -0.005 0.000 1.129 207 N CB 0.374 38.861 38.487 -0.000 0.000 1.436 207 N HN 0.495 nan 8.380 nan 0.000 0.536 208 V N 1.820 121.750 119.914 0.027 0.000 2.378 208 V HA 0.206 4.326 4.120 0.001 0.000 0.288 208 V C 0.277 176.489 176.094 0.197 0.000 1.016 208 V CA -0.855 61.499 62.300 0.090 0.000 0.840 208 V CB 1.233 33.092 31.823 0.059 0.000 0.994 208 V HN 0.369 nan 8.190 nan 0.000 0.431 209 S N 5.809 121.591 115.700 0.136 0.000 2.592 209 S HA 0.729 5.199 4.470 0.001 0.000 0.271 209 S C -0.492 174.187 174.600 0.131 0.000 1.326 209 S CA -0.547 57.728 58.200 0.126 0.000 1.024 209 S CB 1.128 64.375 63.200 0.078 0.000 0.921 209 S HN 0.509 nan 8.310 nan 0.000 0.527 210 I N 1.712 122.345 120.570 0.105 0.000 2.447 210 I HA 0.296 4.467 4.170 0.001 0.000 0.287 210 I C -0.575 175.558 176.117 0.027 0.000 1.023 210 I CA -0.411 60.937 61.300 0.080 0.000 1.083 210 I CB 2.199 40.265 38.000 0.110 0.000 1.245 210 I HN 0.625 nan 8.210 nan 0.000 0.434 211 T N 6.973 121.516 114.554 -0.017 0.000 2.791 211 T HA 0.422 4.772 4.350 0.001 0.000 0.288 211 T C -0.533 174.113 174.700 -0.090 0.000 0.999 211 T CA -0.370 61.700 62.100 -0.049 0.000 0.952 211 T CB 1.327 70.163 68.868 -0.054 0.000 0.938 211 T HN 0.216 nan 8.240 nan 0.000 0.444 212 L N 4.225 125.390 121.223 -0.097 0.000 2.257 212 L HA 0.482 4.822 4.340 0.001 0.000 0.290 212 L C -0.540 176.218 176.870 -0.187 0.000 1.044 212 L CA -0.417 54.347 54.840 -0.127 0.000 0.810 212 L CB 0.077 42.076 42.059 -0.099 0.000 1.193 212 L HN 0.738 nan 8.230 nan 0.000 0.425 213 C N 4.983 124.184 119.300 -0.164 0.000 2.303 213 C HA 0.474 4.935 4.460 0.001 0.000 0.341 213 C C 0.236 175.130 174.990 -0.161 0.000 1.244 213 C CA -0.968 57.949 59.018 -0.168 0.000 1.765 213 C CB 0.084 27.759 27.740 -0.109 0.000 2.379 213 C HN 0.539 nan 8.230 nan 0.000 0.530 214 V N 6.432 126.207 119.914 -0.232 0.000 2.293 214 V HA 0.341 4.461 4.120 0.001 0.000 0.275 214 V C 0.013 176.128 176.094 0.035 0.000 1.021 214 V CA -0.047 62.176 62.300 -0.128 0.000 0.815 214 V CB 0.434 32.129 31.823 -0.214 0.000 1.025 214 V HN 0.692 nan 8.190 nan 0.000 0.448 215 L N 4.002 125.270 121.223 0.074 0.000 2.325 215 L HA 0.758 5.098 4.340 0.001 0.000 0.278 215 L C 1.068 178.014 176.870 0.126 0.000 1.023 215 L CA -0.370 54.552 54.840 0.135 0.000 0.811 215 L CB 1.484 43.619 42.059 0.126 0.000 1.249 215 L HN 0.646 nan 8.230 nan 0.000 0.431 216 G N 1.417 110.291 108.800 0.123 0.000 2.508 216 G HA2 0.355 4.316 3.960 0.001 0.000 0.278 216 G HA3 0.355 4.316 3.960 0.001 0.000 0.278 216 G C -0.580 174.356 174.900 0.060 0.000 1.389 216 G CA -0.739 44.411 45.100 0.082 0.000 1.050 216 G HN 0.449 nan 8.290 nan 0.000 0.522 217 L N 0.285 121.521 121.223 0.023 0.000 2.559 217 L HA 0.234 4.574 4.340 0.001 0.000 0.274 217 L C -0.327 176.569 176.870 0.043 0.000 1.205 217 L CA 0.173 55.017 54.840 0.006 0.000 0.907 217 L CB -0.096 41.951 42.059 -0.020 0.000 1.153 217 L HN 0.148 nan 8.230 nan 0.000 0.490 218 I N 4.094 124.696 120.570 0.054 0.000 2.646 218 I HA 0.242 4.413 4.170 0.001 0.000 0.299 218 I C -0.160 175.988 176.117 0.052 0.000 1.036 218 I CA -0.691 60.660 61.300 0.085 0.000 1.074 218 I CB 1.653 39.714 38.000 0.101 0.000 1.258 218 I HN 0.622 nan 8.210 nan 0.000 0.430 219 D N 2.072 122.508 120.400 0.059 0.000 3.008 219 D HA 0.016 4.657 4.640 0.001 0.000 0.242 219 D C 0.614 176.933 176.300 0.032 0.000 1.222 219 D CA -0.325 53.699 54.000 0.039 0.000 0.883 219 D CB -0.599 40.227 40.800 0.044 0.000 1.110 219 D HN 0.566 nan 8.370 nan 0.000 0.455 220 T N -3.806 110.763 114.554 0.026 0.000 2.849 220 T HA 0.147 4.498 4.350 0.001 0.000 0.284 220 T C 1.126 175.833 174.700 0.011 0.000 1.004 220 T CA -0.682 61.429 62.100 0.020 0.000 1.021 220 T CB 2.033 70.912 68.868 0.018 0.000 1.013 220 T HN 0.182 nan 8.240 nan 0.000 0.527 221 E N 0.566 120.771 120.200 0.009 0.000 2.077 221 E HA -0.150 4.201 4.350 0.001 0.000 0.193 221 E C 1.876 178.476 176.600 0.000 0.000 0.989 221 E CA 1.617 58.020 56.400 0.005 0.000 0.800 221 E CB -0.532 29.170 29.700 0.004 0.000 0.746 221 E HN 0.802 nan 8.360 nan 0.000 0.452 222 T N 0.356 114.910 114.554 -0.000 0.000 2.821 222 T HA -0.087 4.263 4.350 0.001 0.000 0.267 222 T C 1.820 176.510 174.700 -0.015 0.000 1.046 222 T CA 1.174 63.271 62.100 -0.005 0.000 1.139 222 T CB -0.250 68.618 68.868 0.000 0.000 0.871 222 T HN 0.349 nan 8.240 nan 0.000 0.454 223 A N 1.765 124.575 122.820 -0.016 0.000 1.872 223 A HA 0.005 4.325 4.320 0.001 0.000 0.214 223 A C 2.288 179.858 177.584 -0.023 0.000 1.187 223 A CA 1.160 53.179 52.037 -0.030 0.000 0.614 223 A CB -0.538 18.445 19.000 -0.028 0.000 0.826 223 A HN 0.253 nan 8.150 nan 0.000 0.442 224 M N 0.137 119.731 119.600 -0.010 0.000 2.108 224 M HA -0.166 4.315 4.480 0.001 0.000 0.261 224 M C 2.062 178.358 176.300 -0.006 0.000 1.066 224 M CA 2.133 57.431 55.300 -0.004 0.000 1.107 224 M CB -1.248 31.355 32.600 0.004 0.000 1.356 224 M HN 0.632 nan 8.290 nan 0.000 0.406 225 K N 0.192 120.587 120.400 -0.008 0.000 2.063 225 K HA -0.133 4.188 4.320 0.001 0.000 0.208 225 K C 1.833 178.424 176.600 -0.015 0.000 1.048 225 K CA 1.834 58.115 56.287 -0.010 0.000 0.928 225 K CB -0.085 32.409 32.500 -0.010 0.000 0.713 225 K HN 0.241 nan 8.250 nan 0.000 0.442 226 A N 0.545 123.351 122.820 -0.023 0.000 2.021 226 A HA 0.005 4.325 4.320 0.001 0.000 0.216 226 A C 2.035 179.603 177.584 -0.027 0.000 1.163 226 A CA 1.118 53.137 52.037 -0.030 0.000 0.676 226 A CB -0.151 18.821 19.000 -0.047 0.000 0.818 226 A HN 0.316 nan 8.150 nan 0.000 0.453 227 V N -4.375 115.525 119.914 -0.023 0.000 3.565 227 V HA 0.194 4.315 4.120 0.001 0.000 0.260 227 V C 0.986 177.080 176.094 0.001 0.000 1.231 227 V CA 0.565 62.856 62.300 -0.016 0.000 1.100 227 V CB -0.900 30.909 31.823 -0.023 0.000 0.807 227 V HN 0.218 nan 8.190 nan 0.000 0.454 228 S N 2.176 117.877 115.700 0.001 0.000 3.636 228 S HA -0.048 4.423 4.470 0.001 0.000 0.142 228 S C 1.546 176.154 174.600 0.013 0.000 0.328 228 S CA 1.217 59.422 58.200 0.007 0.000 1.415 228 S CB -1.634 61.566 63.200 0.001 0.000 1.171 228 S HN 2.090 nan 8.310 nan 0.000 0.260 229 G N 2.670 111.485 108.800 0.026 0.000 2.296 229 G HA2 -0.303 3.658 3.960 0.001 0.000 0.282 229 G HA3 -0.303 3.658 3.960 0.001 0.000 0.282 229 G C 0.518 175.431 174.900 0.021 0.000 1.014 229 G CA 0.762 45.879 45.100 0.028 0.000 0.812 229 G HN 0.729 nan 8.290 nan 0.000 0.508 230 I N -1.861 118.723 120.570 0.022 0.000 4.124 230 I HA 0.249 4.420 4.170 0.001 0.000 0.311 230 I C 0.363 176.495 176.117 0.025 0.000 1.259 230 I CA 0.323 61.632 61.300 0.014 0.000 1.315 230 I CB 0.951 38.953 38.000 0.004 0.000 1.223 230 I HN 0.040 nan 8.210 nan 0.000 0.441 231 V N -0.079 119.858 119.914 0.037 0.000 2.808 231 V HA 0.246 4.366 4.120 0.001 0.000 0.308 231 V C -1.147 175.000 176.094 0.088 0.000 1.099 231 V CA -0.760 61.571 62.300 0.052 0.000 0.920 231 V CB 1.845 33.685 31.823 0.027 0.000 1.014 231 V HN 0.116 nan 8.190 nan 0.000 0.425 232 H N 5.753 124.819 119.070 -0.006 0.000 2.969 232 H HA 0.744 5.301 4.556 0.001 0.000 0.269 232 H C -0.526 174.795 175.328 -0.011 0.000 1.223 232 H CA -0.018 56.024 56.048 -0.010 0.000 1.400 232 H CB 0.209 29.963 29.762 -0.013 0.000 1.500 232 H HN 0.612 nan 8.280 nan 0.000 0.486 233 M N 2.386 121.807 119.600 -0.297 0.000 2.578 233 M HA 0.230 4.711 4.480 0.001 0.000 0.276 233 M C -1.166 175.018 176.300 -0.193 0.000 1.245 233 M CA -0.919 54.217 55.300 -0.274 0.000 0.871 233 M CB 2.537 35.067 32.600 -0.116 0.000 1.722 233 M HN 0.399 nan 8.290 nan 0.000 0.473 234 Q N 1.644 121.350 119.800 -0.157 0.000 2.314 234 Q HA 0.755 5.095 4.340 0.001 0.000 0.259 234 Q C -1.104 174.869 176.000 -0.044 0.000 0.951 234 Q CA -0.495 55.257 55.803 -0.084 0.000 0.909 234 Q CB 1.706 30.399 28.738 -0.074 0.000 1.236 234 Q HN 0.844 nan 8.270 nan 0.000 0.444 235 A N 3.062 125.872 122.820 -0.017 0.000 2.340 235 A HA 0.675 4.995 4.320 0.001 0.000 0.268 235 A C -0.407 177.194 177.584 0.029 0.000 1.100 235 A CA 0.043 52.086 52.037 0.008 0.000 0.803 235 A CB 0.745 19.756 19.000 0.018 0.000 1.043 235 A HN 0.871 nan 8.150 nan 0.000 0.488 236 A N 2.807 125.664 122.820 0.062 0.000 2.282 236 A HA 0.780 5.101 4.320 0.001 0.000 0.319 236 A C -2.716 174.975 177.584 0.178 0.000 1.121 236 A CA -1.940 50.166 52.037 0.115 0.000 0.836 236 A CB 0.219 19.282 19.000 0.104 0.000 1.146 236 A HN 0.582 nan 8.150 nan 0.000 0.494 237 P HA 0.128 nan 4.420 nan 0.000 0.271 237 P C 0.242 177.627 177.300 0.140 0.000 1.220 237 P CA -0.156 63.036 63.100 0.153 0.000 0.768 237 P CB 0.705 32.493 31.700 0.147 0.000 0.848 238 K N 3.543 123.997 120.400 0.090 0.000 2.148 238 K HA -0.163 4.157 4.320 0.001 0.000 0.204 238 K C 1.055 177.681 176.600 0.043 0.000 1.050 238 K CA 1.282 57.603 56.287 0.055 0.000 0.942 238 K CB -0.290 32.239 32.500 0.049 0.000 0.724 238 K HN 0.244 nan 8.250 nan 0.000 0.446 239 E N 1.925 122.174 120.200 0.081 0.000 2.072 239 E HA -0.208 4.143 4.350 0.001 0.000 0.190 239 E C 1.950 178.653 176.600 0.172 0.000 0.982 239 E CA 1.406 57.906 56.400 0.166 0.000 0.803 239 E CB -0.416 29.372 29.700 0.147 0.000 0.755 239 E HN 0.662 nan 8.360 nan 0.000 0.453 240 E N 0.657 120.883 120.200 0.043 0.000 2.077 240 E HA -0.166 4.184 4.350 0.001 0.000 0.193 240 E C 2.121 178.458 176.600 -0.438 0.000 0.989 240 E CA 1.277 57.624 56.400 -0.089 0.000 0.800 240 E CB -0.150 29.567 29.700 0.028 0.000 0.746 240 E HN 0.282 nan 8.360 nan 0.000 0.452 241 C N 0.458 119.386 119.300 -0.620 0.000 2.376 241 C HA -0.211 4.250 4.460 0.001 0.000 0.275 241 C C 2.899 177.627 174.990 -0.436 0.000 1.200 241 C CA 1.730 60.238 59.018 -0.850 0.000 1.756 241 C CB -1.243 26.273 27.740 -0.373 0.000 2.050 241 C HN 0.627 nan 8.230 nan 0.000 0.460 242 A N -0.388 122.305 122.820 -0.213 0.000 1.902 242 A HA -0.109 4.212 4.320 0.001 0.000 0.217 242 A C 2.079 179.508 177.584 -0.258 0.000 1.181 242 A CA 1.910 53.875 52.037 -0.119 0.000 0.623 242 A CB -0.829 18.229 19.000 0.097 0.000 0.818 242 A HN 0.640 nan 8.150 nan 0.000 0.443 243 L N -0.191 120.743 121.223 -0.481 0.000 2.046 243 L HA -0.125 4.216 4.340 0.001 0.000 0.208 243 L C 2.227 178.819 176.870 -0.464 0.000 1.077 243 L CA 2.163 56.612 54.840 -0.652 0.000 0.747 243 L CB -0.652 40.950 42.059 -0.762 0.000 0.896 243 L HN 0.343 nan 8.230 nan 0.000 0.432 244 E N -0.086 119.876 120.200 -0.397 0.000 2.118 244 E HA -0.236 4.115 4.350 0.001 0.000 0.195 244 E C 2.332 178.772 176.600 -0.266 0.000 0.992 244 E CA 1.751 57.964 56.400 -0.312 0.000 0.804 244 E CB -0.381 29.143 29.700 -0.293 0.000 0.741 244 E HN 0.585 nan 8.360 nan 0.000 0.458 245 I N 0.629 121.047 120.570 -0.255 0.000 2.142 245 I HA -0.273 3.898 4.170 0.001 0.000 0.240 245 I C 2.428 178.430 176.117 -0.192 0.000 1.078 245 I CA 1.014 62.202 61.300 -0.187 0.000 1.343 245 I CB -0.264 37.645 38.000 -0.151 0.000 1.046 245 I HN 0.032 nan 8.210 nan 0.000 0.405 246 I N 0.450 120.882 120.570 -0.231 0.000 2.286 246 I HA -0.281 3.889 4.170 0.001 0.000 0.248 246 I C 2.489 178.420 176.117 -0.310 0.000 1.115 246 I CA 1.388 62.560 61.300 -0.212 0.000 1.392 246 I CB -0.339 37.545 38.000 -0.194 0.000 1.065 246 I HN 0.160 nan 8.210 nan 0.000 0.418 247 K N 0.652 120.738 120.400 -0.523 0.000 2.025 247 K HA -0.090 4.231 4.320 0.001 0.000 0.207 247 K C 2.242 178.689 176.600 -0.256 0.000 1.049 247 K CA 1.453 57.337 56.287 -0.671 0.000 0.933 247 K CB -0.566 31.492 32.500 -0.736 0.000 0.714 247 K HN 0.419 nan 8.250 nan 0.000 0.438 248 G N 1.125 109.814 108.800 -0.185 0.000 2.459 248 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 248 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 248 G C 1.598 176.464 174.900 -0.057 0.000 1.183 248 G CA 1.226 46.271 45.100 -0.092 0.000 0.776 248 G HN 0.424 nan 8.290 nan 0.000 0.552 249 G N 1.274 110.031 108.800 -0.070 0.000 2.553 249 G HA2 -0.084 3.877 3.960 0.001 0.000 0.218 249 G HA3 -0.084 3.877 3.960 0.001 0.000 0.218 249 G C 2.100 177.009 174.900 0.014 0.000 1.195 249 G CA 1.969 47.050 45.100 -0.031 0.000 0.779 249 G HN 0.775 nan 8.290 nan 0.000 0.577 250 A N 0.135 122.978 122.820 0.038 0.000 1.933 250 A HA 0.168 4.488 4.320 0.001 0.000 0.218 250 A C 2.283 179.940 177.584 0.122 0.000 1.175 250 A CA 1.198 53.312 52.037 0.127 0.000 0.628 250 A CB -0.290 18.897 19.000 0.311 0.000 0.814 250 A HN 0.374 nan 8.150 nan 0.000 0.444 251 L N -1.520 119.765 121.223 0.103 0.000 2.612 251 L HA 0.119 4.460 4.340 0.001 0.000 0.230 251 L C 0.389 177.294 176.870 0.059 0.000 1.140 251 L CA -0.044 54.852 54.840 0.094 0.000 0.896 251 L CB -0.154 41.962 42.059 0.094 0.000 1.065 251 L HN 0.405 nan 8.230 nan 0.000 0.447 252 R N -0.291 120.237 120.500 0.047 0.000 3.531 252 R HA -0.188 4.152 4.340 0.001 0.000 0.280 252 R C -0.085 176.236 176.300 0.036 0.000 1.130 252 R CA 0.326 56.451 56.100 0.042 0.000 0.757 252 R CB -2.146 28.184 30.300 0.050 0.000 1.218 252 R HN 0.507 nan 8.270 nan 0.000 0.454 253 Q N 0.519 120.333 119.800 0.023 0.000 2.394 253 Q HA 0.068 4.409 4.340 0.001 0.000 0.248 253 Q C 1.032 177.039 176.000 0.010 0.000 0.992 253 Q CA -0.103 55.712 55.803 0.020 0.000 0.888 253 Q CB 0.694 29.438 28.738 0.010 0.000 1.257 253 Q HN 0.242 nan 8.270 nan 0.000 0.462 254 E N 0.977 121.188 120.200 0.018 0.000 2.072 254 E HA -0.084 4.266 4.350 0.001 0.000 0.190 254 E C -0.306 176.277 176.600 -0.029 0.000 0.982 254 E CA 0.934 57.340 56.400 0.011 0.000 0.803 254 E CB 0.409 30.128 29.700 0.031 0.000 0.755 254 E HN 0.491 nan 8.360 nan 0.000 0.453 255 E N 0.174 120.347 120.200 -0.045 0.000 2.331 255 E HA 0.391 4.742 4.350 0.001 0.000 0.275 255 E C -1.457 175.031 176.600 -0.186 0.000 0.895 255 E CA -0.441 55.857 56.400 -0.169 0.000 0.753 255 E CB 3.114 32.710 29.700 -0.174 0.000 1.216 255 E HN -0.172 nan 8.360 nan 0.000 0.434 256 V N 2.850 122.578 119.914 -0.310 0.000 2.540 256 V HA 0.382 4.503 4.120 0.001 0.000 0.302 256 V C -1.387 174.493 176.094 -0.356 0.000 1.035 256 V CA -0.716 61.474 62.300 -0.183 0.000 0.873 256 V CB 1.044 32.797 31.823 -0.117 0.000 0.992 256 V HN 0.566 nan 8.190 nan 0.000 0.428 257 Y N 4.033 124.367 120.300 0.057 0.000 2.352 257 Y HA 0.630 5.181 4.550 0.001 0.000 0.339 257 Y C -0.678 175.306 175.900 0.140 0.000 0.992 257 Y CA -0.610 57.535 58.100 0.074 0.000 1.100 257 Y CB 1.810 40.295 38.460 0.042 0.000 1.192 257 Y HN 0.640 nan 8.280 nan 0.000 0.458 258 Y N 2.785 123.164 120.300 0.132 0.000 2.332 258 Y HA 0.464 5.015 4.550 0.001 0.000 0.325 258 Y C -1.605 174.345 175.900 0.083 0.000 1.054 258 Y CA -0.799 57.350 58.100 0.080 0.000 1.119 258 Y CB 1.348 39.825 38.460 0.029 0.000 1.168 258 Y HN 0.759 nan 8.280 nan 0.000 0.439 259 D N 1.335 121.486 120.400 -0.415 0.000 2.623 259 D HA 0.250 4.891 4.640 0.001 0.000 0.241 259 D C 0.134 176.227 176.300 -0.345 0.000 1.241 259 D CA 0.032 53.873 54.000 -0.266 0.000 0.788 259 D CB 1.904 42.672 40.800 -0.054 0.000 1.413 259 D HN 0.338 nan 8.370 nan 0.000 0.429 260 S N 0.334 115.906 115.700 -0.212 0.000 2.481 260 S HA 0.041 4.512 4.470 0.001 0.000 0.231 260 S C 0.949 175.504 174.600 -0.076 0.000 0.996 260 S CA 0.181 58.291 58.200 -0.150 0.000 0.942 260 S CB -0.088 63.063 63.200 -0.080 0.000 0.768 260 S HN 0.307 nan 8.310 nan 0.000 0.520 261 S N 0.259 115.933 115.700 -0.043 0.000 2.489 261 S HA 0.552 5.023 4.470 0.001 0.000 0.291 261 S C 0.668 175.314 174.600 0.076 0.000 1.151 261 S CA -0.914 57.306 58.200 0.034 0.000 1.082 261 S CB 0.781 64.002 63.200 0.035 0.000 1.019 261 S HN 0.390 nan 8.310 nan 0.000 0.492 262 L N 3.274 124.574 121.223 0.128 0.000 2.341 262 L HA 0.104 4.444 4.340 0.001 0.000 0.214 262 L C 1.594 178.529 176.870 0.109 0.000 1.115 262 L CA 0.304 55.192 54.840 0.081 0.000 0.820 262 L CB -0.384 41.695 42.059 0.033 0.000 0.944 262 L HN 0.688 nan 8.230 nan 0.000 0.452 263 W N 1.029 122.303 121.300 -0.042 0.000 2.304 263 W HA -0.233 4.428 4.660 0.001 0.000 0.315 263 W C 2.713 179.201 176.519 -0.052 0.000 1.233 263 W CA 1.884 59.203 57.345 -0.042 0.000 1.261 263 W CB -1.151 28.288 29.460 -0.034 0.000 1.150 263 W HN 0.017 nan 8.180 nan 0.000 0.494 264 T N -1.021 113.662 114.554 0.215 0.000 2.701 264 T HA -0.223 4.128 4.350 0.001 0.000 0.263 264 T C 1.880 176.588 174.700 0.014 0.000 1.040 264 T CA 2.461 64.621 62.100 0.099 0.000 1.147 264 T CB -0.921 67.992 68.868 0.075 0.000 0.865 264 T HN 0.313 nan 8.240 nan 0.000 0.426 265 T N 1.073 115.628 114.554 0.002 0.000 2.915 265 T HA 0.055 4.405 4.350 0.001 0.000 0.269 265 T C 1.934 176.573 174.700 -0.102 0.000 1.071 265 T CA 0.777 62.843 62.100 -0.057 0.000 1.132 265 T CB -0.467 68.388 68.868 -0.021 0.000 0.878 265 T HN 0.289 nan 8.240 nan 0.000 0.479 266 L N -0.508 120.675 121.223 -0.066 0.000 2.209 266 L HA 0.309 4.649 4.340 0.001 0.000 0.207 266 L C 2.461 179.275 176.870 -0.093 0.000 1.094 266 L CA 0.707 55.495 54.840 -0.087 0.000 0.790 266 L CB -0.146 41.856 42.059 -0.094 0.000 0.932 266 L HN 0.272 nan 8.230 nan 0.000 0.447 267 L N -1.247 119.939 121.223 -0.061 0.000 2.554 267 L HA 0.004 4.345 4.340 0.001 0.000 0.225 267 L C 2.161 178.986 176.870 -0.075 0.000 1.104 267 L CA -0.019 54.795 54.840 -0.043 0.000 0.866 267 L CB 0.349 42.426 42.059 0.031 0.000 1.047 267 L HN 0.161 nan 8.230 nan 0.000 0.468 268 I N 0.109 120.592 120.570 -0.144 0.000 2.286 268 I HA -0.102 4.069 4.170 0.001 0.000 0.245 268 I C 1.506 177.477 176.117 -0.243 0.000 1.104 268 I CA 0.785 61.975 61.300 -0.185 0.000 1.397 268 I CB 0.012 37.868 38.000 -0.240 0.000 1.072 268 I HN 0.052 nan 8.210 nan 0.000 0.417 269 R N 1.225 121.507 120.500 -0.363 0.000 2.698 269 R HA -0.022 4.318 4.340 0.001 0.000 0.266 269 R C 0.183 176.430 176.300 -0.089 0.000 1.026 269 R CA 0.493 56.456 56.100 -0.229 0.000 1.102 269 R CB -0.185 29.992 30.300 -0.205 0.000 0.978 269 R HN 0.338 nan 8.270 nan 0.000 0.436 270 N N 2.867 121.550 118.700 -0.028 0.000 2.746 270 N HA 0.190 4.930 4.740 0.001 0.000 0.250 270 N C -1.893 173.616 175.510 -0.002 0.000 1.146 270 N CA -1.641 51.403 53.050 -0.010 0.000 0.828 270 N CB 1.032 39.524 38.487 0.008 0.000 1.158 270 N HN 0.327 nan 8.380 nan 0.000 0.519 271 P HA -0.059 nan 4.420 nan 0.000 0.221 271 P C 1.025 178.324 177.300 -0.002 0.000 1.150 271 P CA 0.847 63.940 63.100 -0.013 0.000 0.800 271 P CB 0.419 32.103 31.700 -0.026 0.000 0.787 272 S N 0.188 115.889 115.700 0.003 0.000 2.368 272 S HA -0.159 4.312 4.470 0.001 0.000 0.225 272 S C 2.130 176.746 174.600 0.026 0.000 1.030 272 S CA 1.331 59.539 58.200 0.013 0.000 0.999 272 S CB -0.619 62.589 63.200 0.013 0.000 0.844 272 S HN 0.233 nan 8.310 nan 0.000 0.459 273 R N 1.432 121.947 120.500 0.025 0.000 2.073 273 R HA -0.075 4.265 4.340 0.001 0.000 0.234 273 R C 1.842 178.170 176.300 0.046 0.000 1.134 273 R CA 1.333 57.452 56.100 0.031 0.000 0.952 273 R CB -0.148 30.167 30.300 0.025 0.000 0.850 273 R HN 0.058 nan 8.270 nan 0.000 0.433 274 K N 0.746 121.171 120.400 0.043 0.000 2.103 274 K HA -0.131 4.190 4.320 0.001 0.000 0.207 274 K C 2.071 178.726 176.600 0.092 0.000 1.048 274 K CA 1.470 57.793 56.287 0.059 0.000 0.930 274 K CB -0.349 32.171 32.500 0.033 0.000 0.716 274 K HN 0.386 nan 8.250 nan 0.000 0.444 275 I N 0.331 120.940 120.570 0.065 0.000 2.286 275 I HA -0.233 3.937 4.170 0.001 0.000 0.245 275 I C 2.083 178.292 176.117 0.154 0.000 1.104 275 I CA 0.492 61.850 61.300 0.097 0.000 1.397 275 I CB -0.179 37.847 38.000 0.044 0.000 1.072 275 I HN -0.016 nan 8.210 nan 0.000 0.417 276 L N 0.811 122.098 121.223 0.107 0.000 2.083 276 L HA -0.178 4.162 4.340 0.001 0.000 0.209 276 L C 2.389 179.336 176.870 0.128 0.000 1.083 276 L CA 1.824 56.726 54.840 0.104 0.000 0.752 276 L CB -0.904 41.191 42.059 0.060 0.000 0.899 276 L HN 0.274 nan 8.230 nan 0.000 0.433 277 E N -1.767 118.507 120.200 0.125 0.000 2.106 277 E HA -0.267 4.084 4.350 0.001 0.000 0.192 277 E C 2.051 178.771 176.600 0.200 0.000 0.984 277 E CA 1.213 57.693 56.400 0.133 0.000 0.806 277 E CB -0.275 29.481 29.700 0.095 0.000 0.750 277 E HN 0.452 nan 8.360 nan 0.000 0.458 278 F N 1.254 121.244 119.950 0.066 0.000 2.259 278 F HA -0.058 4.470 4.527 0.001 0.000 0.298 278 F C 1.782 177.620 175.800 0.064 0.000 1.088 278 F CA 0.896 58.930 58.000 0.057 0.000 1.358 278 F CB 0.120 39.143 39.000 0.037 0.000 1.040 278 F HN -0.100 nan 8.300 nan 0.000 0.505 279 L N -0.963 120.372 121.223 0.187 0.000 2.093 279 L HA -0.199 4.142 4.340 0.001 0.000 0.208 279 L C 2.217 179.107 176.870 0.033 0.000 1.085 279 L CA 1.381 56.278 54.840 0.095 0.000 0.755 279 L CB -0.841 41.309 42.059 0.152 0.000 0.904 279 L HN 0.264 nan 8.230 nan 0.000 0.435 280 Y N 0.280 120.558 120.300 -0.037 0.000 2.153 280 Y HA -0.263 4.287 4.550 0.001 0.000 0.289 280 Y C 3.023 178.862 175.900 -0.102 0.000 1.119 280 Y CA 1.575 59.646 58.100 -0.047 0.000 1.116 280 Y CB -0.305 38.139 38.460 -0.026 0.000 1.004 280 Y HN 0.140 nan 8.280 nan 0.000 0.501 281 S N -0.652 115.064 115.700 0.026 0.000 2.409 281 S HA -0.278 4.193 4.470 0.001 0.000 0.237 281 S C 1.695 176.136 174.600 -0.265 0.000 1.060 281 S CA 2.402 60.535 58.200 -0.110 0.000 1.052 281 S CB -1.219 61.939 63.200 -0.070 0.000 0.871 281 S HN 0.703 nan 8.310 nan 0.000 0.465 282 T N -0.855 113.485 114.554 -0.358 0.000 3.163 282 T HA 0.370 4.720 4.350 0.001 0.000 0.252 282 T C 0.460 175.023 174.700 -0.228 0.000 1.056 282 T CA 0.233 62.123 62.100 -0.350 0.000 0.947 282 T CB -0.081 68.455 68.868 -0.553 0.000 1.016 282 T HN 0.529 nan 8.240 nan 0.000 0.554 283 S N 0.489 116.050 115.700 -0.232 0.000 2.204 283 S HA 0.495 4.966 4.470 0.001 0.000 0.147 283 S C -0.433 174.076 174.600 -0.151 0.000 1.711 283 S CA -0.998 57.110 58.200 -0.155 0.000 1.274 283 S CB -0.052 63.073 63.200 -0.125 0.000 1.257 283 S HN 0.520 nan 8.310 nan 0.000 0.404 284 Y N 0.000 120.147 120.300 -0.254 0.000 2.660 284 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 284 Y CA 0.000 57.957 58.100 -0.238 0.000 1.940 284 Y CB 0.000 38.354 38.460 -0.176 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758