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 3n49_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IYK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.367 176.300 0.112 0.000 2.045 8 D CA 0.000 54.049 54.000 0.082 0.000 0.868 8 D CB 0.000 40.849 40.800 0.081 0.000 0.688 9 V N 0.050 120.047 119.914 0.138 0.000 2.317 9 V HA -0.296 3.824 4.120 0.001 0.000 0.251 9 V C 1.877 178.061 176.094 0.149 0.000 1.065 9 V CA 1.874 64.260 62.300 0.144 0.000 1.049 9 V CB -0.644 31.293 31.823 0.191 0.000 0.651 9 V HN 0.507 nan 8.190 nan 0.000 0.450 10 Y N 0.155 120.455 120.300 -0.000 0.000 2.230 10 Y HA 0.197 4.747 4.550 0.001 0.000 0.294 10 Y C 2.551 178.458 175.900 0.010 0.000 1.120 10 Y CA 0.647 58.741 58.100 -0.010 0.000 1.129 10 Y CB -1.277 37.170 38.460 -0.022 0.000 1.040 10 Y HN 0.116 nan 8.280 nan 0.000 0.519 11 A N 0.724 123.662 122.820 0.197 0.000 1.958 11 A HA -0.320 4.001 4.320 0.001 0.000 0.221 11 A C 2.185 179.824 177.584 0.091 0.000 1.178 11 A CA 2.428 54.538 52.037 0.122 0.000 0.642 11 A CB -0.869 18.187 19.000 0.093 0.000 0.816 11 A HN 0.686 nan 8.150 nan 0.000 0.453 12 Q N -1.406 118.444 119.800 0.084 0.000 2.123 12 Q HA -0.104 4.236 4.340 0.001 0.000 0.196 12 Q C 1.813 177.852 176.000 0.065 0.000 0.958 12 Q CA 1.443 57.286 55.803 0.067 0.000 0.841 12 Q CB -0.338 28.437 28.738 0.062 0.000 0.915 12 Q HN 0.527 nan 8.270 nan 0.000 0.455 13 E N 1.758 121.991 120.200 0.055 0.000 2.216 13 E HA -0.110 4.241 4.350 0.001 0.000 0.192 13 E C 1.893 178.522 176.600 0.048 0.000 0.988 13 E CA 0.977 57.410 56.400 0.055 0.000 0.834 13 E CB -0.018 29.679 29.700 -0.005 0.000 0.772 13 E HN 0.371 nan 8.360 nan 0.000 0.479 14 K N -0.163 120.264 120.400 0.044 0.000 2.218 14 K HA -0.222 4.098 4.320 0.001 0.000 0.205 14 K C 1.632 178.276 176.600 0.074 0.000 1.046 14 K CA 1.316 57.647 56.287 0.074 0.000 0.933 14 K CB 0.107 32.675 32.500 0.113 0.000 0.728 14 K HN 0.115 nan 8.250 nan 0.000 0.454 15 Q N 1.015 120.842 119.800 0.045 0.000 2.020 15 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 15 Q C 1.694 177.659 176.000 -0.059 0.000 0.974 15 Q CA 1.430 57.239 55.803 0.011 0.000 0.829 15 Q CB -0.427 28.323 28.738 0.022 0.000 0.894 15 Q HN 0.465 nan 8.270 nan 0.000 0.433 16 D N -0.042 120.309 120.400 -0.082 0.000 2.178 16 D HA -0.120 4.520 4.640 0.001 0.000 0.201 16 D C 1.745 177.652 176.300 -0.654 0.000 0.980 16 D CA 0.581 54.400 54.000 -0.301 0.000 0.842 16 D CB -0.168 40.569 40.800 -0.104 0.000 0.948 16 D HN 0.124 nan 8.370 nan 0.000 0.472 17 F N 1.858 121.493 119.950 -0.524 0.000 2.060 17 F HA -0.174 4.353 4.527 0.001 0.000 0.295 17 F C 2.294 178.027 175.800 -0.112 0.000 1.120 17 F CA 0.939 58.652 58.000 -0.479 0.000 1.205 17 F CB -0.449 38.358 39.000 -0.322 0.000 0.986 17 F HN -0.271 nan 8.300 nan 0.000 0.470 18 V N 0.599 120.447 119.914 -0.110 0.000 2.407 18 V HA -0.316 3.805 4.120 0.001 0.000 0.248 18 V C 2.263 178.304 176.094 -0.089 0.000 1.055 18 V CA 2.172 64.403 62.300 -0.115 0.000 1.049 18 V CB -0.823 30.912 31.823 -0.146 0.000 0.662 18 V HN 0.434 nan 8.190 nan 0.000 0.455 19 Q N -0.872 118.846 119.800 -0.136 0.000 2.291 19 Q HA -0.214 4.127 4.340 0.001 0.000 0.205 19 Q C 2.151 178.060 176.000 -0.152 0.000 0.970 19 Q CA 1.379 57.105 55.803 -0.127 0.000 0.876 19 Q CB -0.217 28.446 28.738 -0.125 0.000 0.935 19 Q HN 0.767 nan 8.270 nan 0.000 0.455 20 H N -0.144 118.713 119.070 -0.355 0.000 2.521 20 H HA -0.116 4.441 4.556 0.001 0.000 0.286 20 H C 1.423 176.521 175.328 -0.384 0.000 1.034 20 H CA 0.715 56.558 56.048 -0.342 0.000 1.278 20 H CB -0.154 29.365 29.762 -0.406 0.000 1.386 20 H HN 0.191 nan 8.280 nan 0.000 0.567 21 F N 0.437 119.983 119.950 -0.673 0.000 2.120 21 F HA -0.249 4.279 4.527 0.001 0.000 0.300 21 F C 2.481 177.871 175.800 -0.682 0.000 1.095 21 F CA 1.679 59.050 58.000 -1.049 0.000 1.249 21 F CB -0.675 37.707 39.000 -1.031 0.000 0.995 21 F HN 0.093 nan 8.300 nan 0.000 0.480 22 S N -0.458 114.970 115.700 -0.452 0.000 2.383 22 S HA -0.291 4.180 4.470 0.001 0.000 0.229 22 S C 2.018 176.354 174.600 -0.440 0.000 1.030 22 S CA 1.506 59.469 58.200 -0.395 0.000 1.002 22 S CB -0.436 62.641 63.200 -0.205 0.000 0.829 22 S HN 0.599 nan 8.310 nan 0.000 0.467 23 Q N 0.126 119.648 119.800 -0.464 0.000 2.123 23 Q HA -0.067 4.274 4.340 0.001 0.000 0.199 23 Q C 1.961 177.680 176.000 -0.468 0.000 0.966 23 Q CA 0.919 56.485 55.803 -0.394 0.000 0.845 23 Q CB -0.061 28.465 28.738 -0.353 0.000 0.907 23 Q HN 0.382 nan 8.270 nan 0.000 0.439 24 I N 0.531 120.663 120.570 -0.729 0.000 2.127 24 I HA -0.258 3.913 4.170 0.001 0.000 0.241 24 I C 2.406 178.178 176.117 -0.576 0.000 1.075 24 I CA 1.074 61.984 61.300 -0.649 0.000 1.334 24 I CB -1.262 36.195 38.000 -0.905 0.000 1.040 24 I HN 0.130 nan 8.210 nan 0.000 0.405 25 V N 0.928 120.359 119.914 -0.805 0.000 2.343 25 V HA -0.255 3.866 4.120 0.001 0.000 0.247 25 V C 2.742 178.622 176.094 -0.357 0.000 1.051 25 V CA 1.845 63.775 62.300 -0.618 0.000 1.036 25 V CB -0.876 30.524 31.823 -0.705 0.000 0.654 25 V HN 0.409 nan 8.190 nan 0.000 0.451 26 R N 0.224 120.532 120.500 -0.320 0.000 2.080 26 R HA -0.151 4.190 4.340 0.001 0.000 0.236 26 R C 2.254 178.459 176.300 -0.158 0.000 1.137 26 R CA 2.046 58.024 56.100 -0.202 0.000 0.943 26 R CB -0.437 29.758 30.300 -0.175 0.000 0.846 26 R HN 0.393 nan 8.270 nan 0.000 0.431 27 V N 1.535 121.358 119.914 -0.152 0.000 2.469 27 V HA -0.241 3.879 4.120 0.001 0.000 0.251 27 V C 2.336 178.373 176.094 -0.095 0.000 1.064 27 V CA 1.568 63.808 62.300 -0.100 0.000 1.066 27 V CB -0.362 31.439 31.823 -0.037 0.000 0.667 27 V HN 0.356 nan 8.190 nan 0.000 0.461 28 L N 0.338 121.486 121.223 -0.126 0.000 2.162 28 L HA -0.046 4.294 4.340 0.001 0.000 0.205 28 L C 2.328 179.143 176.870 -0.092 0.000 1.086 28 L CA 1.664 56.441 54.840 -0.105 0.000 0.778 28 L CB -0.591 41.386 42.059 -0.137 0.000 0.928 28 L HN 0.525 nan 8.230 nan 0.000 0.446 29 T N -4.435 110.053 114.554 -0.110 0.000 3.324 29 T HA 0.020 4.371 4.350 0.001 0.000 0.250 29 T C 0.973 175.634 174.700 -0.064 0.000 1.059 29 T CA 0.055 62.105 62.100 -0.083 0.000 0.951 29 T CB 0.040 68.850 68.868 -0.095 0.000 1.030 29 T HN 0.001 nan 8.240 nan 0.000 0.576 30 E N 0.760 120.923 120.200 -0.062 0.000 2.419 30 E HA 0.125 4.476 4.350 0.001 0.000 0.190 30 E C 1.341 177.925 176.600 -0.026 0.000 1.040 30 E CA -0.077 56.293 56.400 -0.050 0.000 0.900 30 E CB -0.111 29.552 29.700 -0.062 0.000 1.054 30 E HN 0.447 nan 8.360 nan 0.000 0.462 31 D N 0.438 120.831 120.400 -0.012 0.000 2.305 31 D HA -0.110 4.530 4.640 0.001 0.000 0.206 31 D C 1.104 177.440 176.300 0.061 0.000 0.974 31 D CA 0.498 54.514 54.000 0.025 0.000 0.871 31 D CB 0.458 41.264 40.800 0.010 0.000 0.947 31 D HN 0.478 nan 8.370 nan 0.000 0.516 32 E N -0.049 120.169 120.200 0.029 0.000 2.478 32 E HA -0.105 4.246 4.350 0.001 0.000 0.198 32 E C 1.884 178.495 176.600 0.018 0.000 1.046 32 E CA 0.073 56.496 56.400 0.038 0.000 0.870 32 E CB -0.040 29.667 29.700 0.012 0.000 0.818 32 E HN 0.162 nan 8.360 nan 0.000 0.527 33 M N 1.541 121.140 119.600 -0.002 0.000 2.443 33 M HA -0.100 4.381 4.480 0.001 0.000 0.267 33 M C 2.257 178.517 176.300 -0.066 0.000 1.069 33 M CA 2.087 57.368 55.300 -0.032 0.000 1.085 33 M CB -1.417 31.160 32.600 -0.039 0.000 1.243 33 M HN 0.359 nan 8.290 nan 0.000 0.464 34 G N -0.841 107.890 108.800 -0.115 0.000 3.262 34 G HA2 -0.004 3.957 3.960 0.001 0.000 0.228 34 G HA3 -0.004 3.957 3.960 0.001 0.000 0.228 34 G C 0.131 174.703 174.900 -0.545 0.000 1.197 34 G CA 0.054 44.985 45.100 -0.282 0.000 0.819 34 G HN 0.543 nan 8.290 nan 0.000 0.531 35 H N -0.600 118.458 119.070 -0.020 0.000 2.600 35 H HA 0.165 4.721 4.556 0.001 0.000 0.224 35 H C -2.161 173.158 175.328 -0.015 0.000 1.413 35 H CA -1.102 54.936 56.048 -0.017 0.000 1.401 35 H CB 1.648 31.400 29.762 -0.017 0.000 1.772 35 H HN 0.081 nan 8.280 nan 0.000 0.528 36 P HA -0.162 nan 4.420 nan 0.000 0.223 36 P C 1.478 178.802 177.300 0.041 0.000 1.144 36 P CA 1.140 64.260 63.100 0.033 0.000 0.783 36 P CB 0.346 32.051 31.700 0.008 0.000 0.771 37 E N 0.690 120.927 120.200 0.062 0.000 2.110 37 E HA -0.164 4.187 4.350 0.001 0.000 0.193 37 E C 1.584 178.202 176.600 0.031 0.000 0.988 37 E CA 1.105 57.533 56.400 0.046 0.000 0.804 37 E CB -1.037 28.698 29.700 0.059 0.000 0.745 37 E HN 0.362 nan 8.360 nan 0.000 0.458 38 I N -1.703 118.889 120.570 0.036 0.000 3.855 38 I HA 0.411 4.582 4.170 0.001 0.000 0.327 38 I C 1.716 177.843 176.117 0.017 0.000 1.359 38 I CA -0.021 61.288 61.300 0.015 0.000 1.142 38 I CB 0.187 38.184 38.000 -0.005 0.000 1.041 38 I HN 0.022 nan 8.210 nan 0.000 0.403 39 G N 1.898 110.710 108.800 0.021 0.000 2.476 39 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 39 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 39 G C 1.116 176.023 174.900 0.011 0.000 1.164 39 G CA 1.274 46.383 45.100 0.014 0.000 0.768 39 G HN 0.390 nan 8.290 nan 0.000 0.560 40 D N 0.885 121.293 120.400 0.013 0.000 2.178 40 D HA -0.017 4.623 4.640 0.001 0.000 0.201 40 D C 2.765 179.077 176.300 0.019 0.000 0.980 40 D CA 1.157 55.167 54.000 0.016 0.000 0.842 40 D CB -0.405 40.405 40.800 0.015 0.000 0.948 40 D HN 0.334 nan 8.370 nan 0.000 0.472 41 A N 0.952 123.782 122.820 0.016 0.000 1.898 41 A HA -0.121 4.200 4.320 0.001 0.000 0.216 41 A C 2.119 179.711 177.584 0.014 0.000 1.181 41 A CA 0.724 52.772 52.037 0.017 0.000 0.620 41 A CB -0.399 18.606 19.000 0.009 0.000 0.819 41 A HN 0.103 nan 8.150 nan 0.000 0.442 42 I N 0.130 120.703 120.570 0.005 0.000 2.361 42 I HA -0.214 3.957 4.170 0.001 0.000 0.251 42 I C 2.826 178.940 176.117 -0.005 0.000 1.133 42 I CA 1.349 62.645 61.300 -0.006 0.000 1.413 42 I CB -1.624 36.371 38.000 -0.009 0.000 1.073 42 I HN 0.362 nan 8.210 nan 0.000 0.424 43 A N 0.964 123.788 122.820 0.006 0.000 1.898 43 A HA -0.218 4.102 4.320 0.001 0.000 0.216 43 A C 2.439 180.040 177.584 0.029 0.000 1.181 43 A CA 1.665 53.709 52.037 0.011 0.000 0.620 43 A CB -0.504 18.507 19.000 0.017 0.000 0.819 43 A HN 0.304 nan 8.150 nan 0.000 0.442 44 R N -0.046 120.480 120.500 0.045 0.000 2.091 44 R HA -0.132 4.208 4.340 0.001 0.000 0.238 44 R C 1.846 178.185 176.300 0.064 0.000 1.136 44 R CA 1.930 58.079 56.100 0.081 0.000 0.959 44 R CB -1.138 29.215 30.300 0.087 0.000 0.856 44 R HN 0.410 nan 8.270 nan 0.000 0.437 45 L N 1.157 122.397 121.223 0.027 0.000 2.042 45 L HA -0.139 4.201 4.340 0.001 0.000 0.210 45 L C 2.193 179.043 176.870 -0.034 0.000 1.076 45 L CA 2.153 56.990 54.840 -0.004 0.000 0.749 45 L CB -0.710 41.338 42.059 -0.018 0.000 0.893 45 L HN 0.328 nan 8.230 nan 0.000 0.432 46 K N -0.662 119.718 120.400 -0.032 0.000 2.147 46 K HA -0.244 4.077 4.320 0.001 0.000 0.205 46 K C 2.132 178.716 176.600 -0.026 0.000 1.049 46 K CA 1.680 57.937 56.287 -0.051 0.000 0.936 46 K CB -0.097 32.374 32.500 -0.049 0.000 0.722 46 K HN 0.582 nan 8.250 nan 0.000 0.446 47 E N 0.005 120.206 120.200 0.003 0.000 2.072 47 E HA -0.128 4.223 4.350 0.001 0.000 0.190 47 E C 1.859 178.365 176.600 -0.156 0.000 0.982 47 E CA 0.843 57.258 56.400 0.023 0.000 0.803 47 E CB 0.222 30.003 29.700 0.137 0.000 0.755 47 E HN 0.091 nan 8.360 nan 0.000 0.453 48 V N 1.431 121.206 119.914 -0.232 0.000 2.287 48 V HA -0.292 3.828 4.120 0.001 0.000 0.248 48 V C 2.452 178.359 176.094 -0.312 0.000 1.053 48 V CA 1.591 63.586 62.300 -0.508 0.000 1.027 48 V CB -0.486 31.198 31.823 -0.231 0.000 0.646 48 V HN 0.315 nan 8.190 nan 0.000 0.447 49 L N -0.361 120.794 121.223 -0.113 0.000 1.994 49 L HA -0.190 4.151 4.340 0.001 0.000 0.208 49 L C 2.587 179.543 176.870 0.143 0.000 1.071 49 L CA 1.830 56.687 54.840 0.028 0.000 0.745 49 L CB -0.702 41.363 42.059 0.011 0.000 0.892 49 L HN 0.348 nan 8.230 nan 0.000 0.431 50 E N -1.193 119.080 120.200 0.122 0.000 2.268 50 E HA -0.239 4.112 4.350 0.001 0.000 0.195 50 E C 1.813 178.454 176.600 0.068 0.000 0.995 50 E CA 1.088 57.586 56.400 0.164 0.000 0.836 50 E CB 0.004 29.783 29.700 0.132 0.000 0.763 50 E HN 0.482 nan 8.360 nan 0.000 0.491 51 Y N 1.037 121.264 120.300 -0.121 0.000 2.389 51 Y HA 0.062 4.612 4.550 0.001 0.000 0.292 51 Y C 1.704 177.537 175.900 -0.111 0.000 1.117 51 Y CA 0.912 58.939 58.100 -0.122 0.000 1.195 51 Y CB 0.384 38.702 38.460 -0.237 0.000 1.076 51 Y HN -0.069 nan 8.280 nan 0.000 0.548 52 N N -0.409 118.310 118.700 0.031 0.000 2.388 52 N HA 0.095 4.835 4.740 0.001 0.000 0.176 52 N C 1.461 177.005 175.510 0.057 0.000 1.062 52 N CA 0.904 53.981 53.050 0.046 0.000 0.895 52 N CB 0.196 38.669 38.487 -0.022 0.000 1.018 52 N HN 0.363 nan 8.380 nan 0.000 0.456 53 A N 0.362 123.216 122.820 0.057 0.000 2.147 53 A HA 0.222 4.543 4.320 0.001 0.000 0.211 53 A C 0.731 178.377 177.584 0.103 0.000 1.160 53 A CA 0.272 52.390 52.037 0.135 0.000 0.781 53 A CB 0.363 19.487 19.000 0.206 0.000 0.842 53 A HN -0.008 nan 8.150 nan 0.000 0.475 54 I N -0.933 119.597 120.570 -0.066 0.000 2.460 54 I HA 0.552 4.722 4.170 0.001 0.000 0.298 54 I C 1.227 177.354 176.117 0.017 0.000 0.989 54 I CA 0.822 62.125 61.300 0.005 0.000 1.173 54 I CB 0.934 38.819 38.000 -0.192 0.000 1.338 54 I HN 0.390 nan 8.210 nan 0.000 0.456 55 G N 3.838 112.674 108.800 0.061 0.000 2.229 55 G HA2 -0.112 3.848 3.960 0.001 0.000 0.189 55 G HA3 -0.112 3.848 3.960 0.001 0.000 0.189 55 G C 0.379 175.159 174.900 -0.201 0.000 1.000 55 G CA -0.150 44.904 45.100 -0.076 0.000 0.663 55 G HN 0.977 nan 8.290 nan 0.000 0.493 56 G N -0.351 108.184 108.800 -0.442 0.000 2.736 56 G HA2 0.586 4.546 3.960 0.001 0.000 0.229 56 G HA3 0.586 4.546 3.960 0.001 0.000 0.229 56 G C 0.669 175.114 174.900 -0.758 0.000 1.380 56 G CA 0.289 45.103 45.100 -0.476 0.000 1.040 56 G HN 0.232 nan 8.290 nan 0.000 0.568 57 K N -1.282 118.786 120.400 -0.553 0.000 2.354 57 K HA 0.205 4.525 4.320 0.001 0.000 0.194 57 K C -0.372 176.072 176.600 -0.261 0.000 1.038 57 K CA -0.156 55.916 56.287 -0.359 0.000 1.052 57 K CB 0.250 32.673 32.500 -0.128 0.000 0.861 57 K HN 0.500 nan 8.250 nan 0.000 0.535 58 Y N -0.116 120.158 120.300 -0.043 0.000 4.177 58 Y HA -0.332 4.218 4.550 0.001 0.000 0.227 58 Y C 0.861 176.637 175.900 -0.207 0.000 1.154 58 Y CA -0.029 57.996 58.100 -0.125 0.000 1.887 58 Y CB -2.642 35.771 38.460 -0.077 0.000 1.594 58 Y HN 0.205 nan 8.280 nan 0.000 0.668 59 N N 0.745 119.415 118.700 -0.050 0.000 2.120 59 N HA -0.109 4.631 4.740 0.001 0.000 0.188 59 N C 1.812 177.241 175.510 -0.136 0.000 1.024 59 N CA 1.733 54.760 53.050 -0.039 0.000 0.852 59 N CB -0.206 38.245 38.487 -0.060 0.000 1.003 59 N HN 0.614 nan 8.380 nan 0.000 0.424 60 R N 0.191 120.578 120.500 -0.189 0.000 2.073 60 R HA -0.028 4.313 4.340 0.001 0.000 0.234 60 R C 2.392 178.555 176.300 -0.230 0.000 1.134 60 R CA 1.355 57.318 56.100 -0.229 0.000 0.952 60 R CB -0.636 29.556 30.300 -0.179 0.000 0.850 60 R HN 0.226 nan 8.270 nan 0.000 0.433 61 G N 1.140 109.784 108.800 -0.260 0.000 2.402 61 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 61 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 61 G C 1.441 175.862 174.900 -0.798 0.000 1.162 61 G CA 0.173 45.042 45.100 -0.385 0.000 0.777 61 G HN 0.140 nan 8.290 nan 0.000 0.539 62 L N 0.596 121.239 121.223 -0.966 0.000 2.083 62 L HA -0.094 4.246 4.340 0.001 0.000 0.209 62 L C 2.988 179.494 176.870 -0.608 0.000 1.083 62 L CA 1.591 55.875 54.840 -0.926 0.000 0.752 62 L CB -0.388 41.286 42.059 -0.642 0.000 0.899 62 L HN 0.211 nan 8.230 nan 0.000 0.433 63 T N -0.998 113.322 114.554 -0.390 0.000 2.929 63 T HA -0.138 4.213 4.350 0.001 0.000 0.271 63 T C 1.866 176.428 174.700 -0.230 0.000 1.085 63 T CA 1.012 62.960 62.100 -0.254 0.000 1.125 63 T CB -0.036 68.746 68.868 -0.143 0.000 0.874 63 T HN 0.133 nan 8.240 nan 0.000 0.494 64 V N 0.886 120.660 119.914 -0.232 0.000 2.283 64 V HA -0.119 4.002 4.120 0.001 0.000 0.243 64 V C 2.608 178.643 176.094 -0.099 0.000 1.039 64 V CA 1.235 63.451 62.300 -0.141 0.000 1.016 64 V CB -0.545 31.227 31.823 -0.085 0.000 0.650 64 V HN 0.306 nan 8.190 nan 0.000 0.449 65 V N -0.239 119.598 119.914 -0.128 0.000 2.295 65 V HA -0.235 3.885 4.120 0.001 0.000 0.246 65 V C 2.435 178.516 176.094 -0.021 0.000 1.049 65 V CA 1.999 64.288 62.300 -0.019 0.000 1.024 65 V CB -0.563 31.289 31.823 0.049 0.000 0.648 65 V HN 0.387 nan 8.190 nan 0.000 0.447 66 V N 0.366 120.167 119.914 -0.188 0.000 2.287 66 V HA -0.289 3.832 4.120 0.001 0.000 0.248 66 V C 2.718 178.740 176.094 -0.119 0.000 1.053 66 V CA 2.211 64.389 62.300 -0.203 0.000 1.027 66 V CB -1.166 30.416 31.823 -0.403 0.000 0.646 66 V HN 0.573 nan 8.190 nan 0.000 0.447 67 A N -0.790 121.959 122.820 -0.117 0.000 1.972 67 A HA -0.221 4.100 4.320 0.001 0.000 0.219 67 A C 2.081 179.625 177.584 -0.067 0.000 1.169 67 A CA 1.855 53.822 52.037 -0.118 0.000 0.635 67 A CB -0.671 18.242 19.000 -0.146 0.000 0.810 67 A HN 0.551 nan 8.150 nan 0.000 0.446 68 F N 0.839 120.692 119.950 -0.161 0.000 2.102 68 F HA -0.131 4.397 4.527 0.001 0.000 0.298 68 F C 2.292 178.016 175.800 -0.128 0.000 1.105 68 F CA 1.759 59.672 58.000 -0.144 0.000 1.239 68 F CB -0.290 38.626 39.000 -0.140 0.000 0.991 68 F HN 0.120 nan 8.300 nan 0.000 0.474 69 R N 0.294 120.663 120.500 -0.217 0.000 2.120 69 R HA -0.128 4.213 4.340 0.001 0.000 0.234 69 R C 1.840 177.979 176.300 -0.269 0.000 1.123 69 R CA 1.679 57.599 56.100 -0.301 0.000 0.975 69 R CB -0.444 29.783 30.300 -0.121 0.000 0.866 69 R HN 0.480 nan 8.270 nan 0.000 0.446 70 E N 0.043 120.119 120.200 -0.206 0.000 2.442 70 E HA -0.014 4.337 4.350 0.001 0.000 0.195 70 E C 1.489 177.973 176.600 -0.193 0.000 1.030 70 E CA 0.439 56.735 56.400 -0.175 0.000 0.869 70 E CB 0.318 29.932 29.700 -0.143 0.000 0.857 70 E HN 0.324 nan 8.360 nan 0.000 0.505 71 L N 0.148 121.228 121.223 -0.238 0.000 2.537 71 L HA 0.164 4.505 4.340 0.001 0.000 0.224 71 L C 0.437 177.166 176.870 -0.235 0.000 1.065 71 L CA 0.023 54.738 54.840 -0.208 0.000 0.860 71 L CB 0.879 42.833 42.059 -0.176 0.000 1.086 71 L HN -0.110 nan 8.230 nan 0.000 0.482 72 V N 0.818 120.499 119.914 -0.387 0.000 2.427 72 V HA 0.148 4.268 4.120 0.001 0.000 0.286 72 V C 0.134 176.044 176.094 -0.308 0.000 1.034 72 V CA -0.920 61.152 62.300 -0.381 0.000 0.893 72 V CB 1.548 32.973 31.823 -0.662 0.000 0.982 72 V HN 0.172 nan 8.190 nan 0.000 0.452 73 E N 5.769 125.857 120.200 -0.186 0.000 2.481 73 E HA -0.018 4.333 4.350 0.001 0.000 0.263 73 E C -1.609 174.906 176.600 -0.143 0.000 0.992 73 E CA -1.026 55.292 56.400 -0.136 0.000 0.938 73 E CB 0.452 30.102 29.700 -0.084 0.000 0.933 73 E HN 0.456 nan 8.360 nan 0.000 0.453 74 P HA -0.274 nan 4.420 nan 0.000 0.217 74 P C 1.283 178.540 177.300 -0.071 0.000 1.151 74 P CA 1.465 64.507 63.100 -0.097 0.000 0.849 74 P CB 0.095 31.753 31.700 -0.070 0.000 0.787 75 R N 0.647 121.114 120.500 -0.055 0.000 2.115 75 R HA -0.034 4.307 4.340 0.001 0.000 0.226 75 R C 1.254 177.538 176.300 -0.028 0.000 1.100 75 R CA 1.511 57.590 56.100 -0.034 0.000 0.980 75 R CB -1.285 29.000 30.300 -0.024 0.000 0.875 75 R HN 0.186 nan 8.270 nan 0.000 0.445 76 K N 1.274 121.651 120.400 -0.038 0.000 2.546 76 K HA 0.064 4.384 4.320 0.001 0.000 0.198 76 K C 0.260 176.858 176.600 -0.003 0.000 1.028 76 K CA 0.191 56.470 56.287 -0.014 0.000 1.150 76 K CB 0.220 32.711 32.500 -0.015 0.000 0.876 76 K HN 0.316 nan 8.250 nan 0.000 0.508 77 Q N 2.134 121.916 119.800 -0.030 0.000 2.819 77 Q HA 0.015 4.356 4.340 0.001 0.000 0.392 77 Q C -0.584 175.421 176.000 0.009 0.000 1.088 77 Q CA -0.449 55.352 55.803 -0.003 0.000 1.062 77 Q CB 0.440 29.127 28.738 -0.085 0.000 1.369 77 Q HN 0.340 nan 8.270 nan 0.000 0.434 78 D N -0.761 119.652 120.400 0.021 0.000 2.393 78 D HA 0.013 4.654 4.640 0.001 0.000 0.246 78 D C 0.901 177.185 176.300 -0.026 0.000 1.275 78 D CA -0.024 53.977 54.000 0.001 0.000 0.979 78 D CB 0.818 41.624 40.800 0.011 0.000 1.101 78 D HN 0.147 nan 8.370 nan 0.000 0.505 79 A N 0.004 122.805 122.820 -0.032 0.000 1.933 79 A HA -0.200 4.120 4.320 0.001 0.000 0.218 79 A C 1.691 179.224 177.584 -0.085 0.000 1.175 79 A CA 1.666 53.665 52.037 -0.064 0.000 0.628 79 A CB -0.473 18.515 19.000 -0.019 0.000 0.814 79 A HN 0.540 nan 8.150 nan 0.000 0.444 80 D N -0.398 119.984 120.400 -0.032 0.000 2.149 80 D HA -0.040 4.600 4.640 0.001 0.000 0.201 80 D C 2.223 178.498 176.300 -0.042 0.000 0.972 80 D CA 1.368 55.362 54.000 -0.011 0.000 0.835 80 D CB -0.253 40.561 40.800 0.024 0.000 0.966 80 D HN 0.355 nan 8.370 nan 0.000 0.476 81 S N 0.268 115.952 115.700 -0.025 0.000 2.368 81 S HA -0.022 4.449 4.470 0.001 0.000 0.224 81 S C 2.124 176.577 174.600 -0.246 0.000 1.029 81 S CA 0.485 58.676 58.200 -0.014 0.000 0.988 81 S CB -0.069 63.249 63.200 0.197 0.000 0.838 81 S HN 0.253 nan 8.310 nan 0.000 0.462 82 L N 0.995 122.050 121.223 -0.280 0.000 2.217 82 L HA -0.073 4.267 4.340 0.001 0.000 0.211 82 L C 2.653 178.941 176.870 -0.970 0.000 1.107 82 L CA 0.950 55.415 54.840 -0.625 0.000 0.783 82 L CB -0.456 41.210 42.059 -0.656 0.000 0.919 82 L HN 0.315 nan 8.230 nan 0.000 0.442 83 Q N 0.628 120.071 119.800 -0.595 0.000 2.079 83 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 83 Q C 2.324 178.152 176.000 -0.286 0.000 0.974 83 Q CA 1.527 57.098 55.803 -0.388 0.000 0.840 83 Q CB 0.062 28.765 28.738 -0.058 0.000 0.898 83 Q HN 0.276 nan 8.270 nan 0.000 0.430 84 R N -0.451 119.919 120.500 -0.216 0.000 2.092 84 R HA -0.041 4.299 4.340 0.001 0.000 0.231 84 R C 2.275 178.431 176.300 -0.240 0.000 1.119 84 R CA 1.046 57.059 56.100 -0.144 0.000 0.970 84 R CB -0.408 29.886 30.300 -0.011 0.000 0.864 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 A N 0.537 123.070 122.820 -0.479 0.000 1.933 85 A HA -0.158 4.163 4.320 0.001 0.000 0.218 85 A C 1.565 179.088 177.584 -0.102 0.000 1.175 85 A CA 0.906 52.633 52.037 -0.517 0.000 0.628 85 A CB -0.594 17.813 19.000 -0.989 0.000 0.814 85 A HN 0.372 nan 8.150 nan 0.000 0.444 86 W N 0.437 121.636 121.300 -0.169 0.000 2.388 86 W HA -0.039 4.622 4.660 0.001 0.000 0.294 86 W C 2.460 179.069 176.519 0.150 0.000 1.212 86 W CA 1.429 58.771 57.345 -0.004 0.000 1.271 86 W CB -1.555 27.690 29.460 -0.358 0.000 1.126 86 W HN 0.316 nan 8.180 nan 0.000 0.535 87 T N 0.704 115.381 114.554 0.206 0.000 2.737 87 T HA -0.142 4.209 4.350 0.001 0.000 0.265 87 T C 2.061 176.854 174.700 0.155 0.000 1.038 87 T CA 1.752 63.911 62.100 0.098 0.000 1.144 87 T CB -0.690 67.933 68.868 -0.409 0.000 0.866 87 T HN -0.160 nan 8.240 nan 0.000 0.434 88 V N 1.460 121.436 119.914 0.105 0.000 2.343 88 V HA -0.121 3.999 4.120 0.001 0.000 0.247 88 V C 2.847 179.089 176.094 0.248 0.000 1.051 88 V CA 1.978 64.370 62.300 0.155 0.000 1.036 88 V CB -1.349 30.549 31.823 0.125 0.000 0.654 88 V HN 0.613 nan 8.190 nan 0.000 0.451 89 G N -1.563 107.386 108.800 0.249 0.000 2.440 89 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 89 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 89 G C 1.381 176.481 174.900 0.335 0.000 1.154 89 G CA 0.686 45.937 45.100 0.251 0.000 0.767 89 G HN 0.591 nan 8.290 nan 0.000 0.552 90 W N 0.127 121.666 121.300 0.398 0.000 2.402 90 W HA -0.026 4.634 4.660 0.001 0.000 0.286 90 W C 2.735 179.357 176.519 0.171 0.000 1.221 90 W CA 0.485 57.978 57.345 0.246 0.000 1.257 90 W CB -0.258 29.228 29.460 0.043 0.000 1.120 90 W HN 0.183 nan 8.180 nan 0.000 0.551 91 C N -1.050 118.429 119.300 0.299 0.000 2.425 91 C HA -0.174 4.286 4.460 0.001 0.000 0.277 91 C C 2.604 177.761 174.990 0.278 0.000 1.280 91 C CA 0.860 59.927 59.018 0.082 0.000 1.744 91 C CB -1.356 26.183 27.740 -0.335 0.000 1.989 91 C HN 0.154 nan 8.230 nan 0.000 0.491 92 V N 0.943 121.116 119.914 0.430 0.000 2.295 92 V HA -0.180 3.941 4.120 0.001 0.000 0.246 92 V C 2.569 178.847 176.094 0.305 0.000 1.049 92 V CA 1.844 64.398 62.300 0.422 0.000 1.024 92 V CB -0.648 31.320 31.823 0.243 0.000 0.648 92 V HN 0.493 nan 8.190 nan 0.000 0.447 93 E N 0.120 120.477 120.200 0.262 0.000 2.110 93 E HA -0.170 4.181 4.350 0.001 0.000 0.193 93 E C 2.229 179.000 176.600 0.285 0.000 0.988 93 E CA 1.136 57.689 56.400 0.256 0.000 0.804 93 E CB -0.325 29.505 29.700 0.217 0.000 0.745 93 E HN 0.520 nan 8.360 nan 0.000 0.458 94 L N 0.270 121.675 121.223 0.302 0.000 2.046 94 L HA -0.187 4.153 4.340 0.001 0.000 0.208 94 L C 2.561 179.500 176.870 0.114 0.000 1.077 94 L CA 0.564 55.527 54.840 0.204 0.000 0.747 94 L CB -0.428 41.717 42.059 0.142 0.000 0.896 94 L HN 0.159 nan 8.230 nan 0.000 0.432 95 L N -0.091 121.201 121.223 0.114 0.000 2.042 95 L HA -0.265 4.076 4.340 0.001 0.000 0.210 95 L C 2.529 179.220 176.870 -0.298 0.000 1.076 95 L CA 1.800 56.628 54.840 -0.020 0.000 0.749 95 L CB -0.679 41.491 42.059 0.184 0.000 0.893 95 L HN 0.274 nan 8.230 nan 0.000 0.432 96 Q N -1.143 118.651 119.800 -0.009 0.000 2.119 96 Q HA -0.166 4.174 4.340 0.001 0.000 0.201 96 Q C 2.129 178.154 176.000 0.041 0.000 0.972 96 Q CA 1.458 57.294 55.803 0.055 0.000 0.847 96 Q CB -0.126 28.775 28.738 0.272 0.000 0.903 96 Q HN 0.663 nan 8.270 nan 0.000 0.433 97 A N 0.515 123.387 122.820 0.088 0.000 1.933 97 A HA -0.193 4.127 4.320 0.001 0.000 0.218 97 A C 1.788 179.433 177.584 0.103 0.000 1.175 97 A CA 1.273 53.376 52.037 0.110 0.000 0.628 97 A CB -0.933 18.148 19.000 0.135 0.000 0.814 97 A HN 0.634 nan 8.150 nan 0.000 0.444 98 F N 0.462 120.334 119.950 -0.130 0.000 2.095 98 F HA -0.170 4.357 4.527 0.001 0.000 0.298 98 F C 1.746 177.493 175.800 -0.089 0.000 1.104 98 F CA 1.395 59.299 58.000 -0.161 0.000 1.232 98 F CB -0.850 37.968 39.000 -0.303 0.000 0.987 98 F HN 0.191 nan 8.300 nan 0.000 0.475 99 F N 0.765 120.463 119.950 -0.420 0.000 2.113 99 F HA -0.122 4.406 4.527 0.001 0.000 0.297 99 F C 2.403 178.077 175.800 -0.210 0.000 1.103 99 F CA 1.189 58.883 58.000 -0.509 0.000 1.248 99 F CB -1.459 37.280 39.000 -0.436 0.000 0.999 99 F HN 0.004 nan 8.300 nan 0.000 0.475 100 L N -0.812 120.473 121.223 0.104 0.000 2.017 100 L HA -0.195 4.146 4.340 0.001 0.000 0.208 100 L C 2.420 179.365 176.870 0.124 0.000 1.073 100 L CA 0.846 55.756 54.840 0.117 0.000 0.745 100 L CB -1.077 41.063 42.059 0.135 0.000 0.894 100 L HN -0.027 nan 8.230 nan 0.000 0.432 101 V N 0.361 120.360 119.914 0.142 0.000 2.295 101 V HA -0.299 3.821 4.120 0.001 0.000 0.246 101 V C 2.786 178.961 176.094 0.136 0.000 1.049 101 V CA 1.968 64.389 62.300 0.201 0.000 1.024 101 V CB -0.861 31.102 31.823 0.233 0.000 0.648 101 V HN 0.488 nan 8.190 nan 0.000 0.447 102 A N -0.352 122.518 122.820 0.083 0.000 1.930 102 A HA -0.210 4.110 4.320 0.001 0.000 0.217 102 A C 1.965 179.536 177.584 -0.021 0.000 1.175 102 A CA 1.835 53.891 52.037 0.032 0.000 0.627 102 A CB -0.552 18.456 19.000 0.013 0.000 0.815 102 A HN 0.536 nan 8.150 nan 0.000 0.443 103 D N 0.275 120.672 120.400 -0.005 0.000 2.178 103 D HA -0.100 4.541 4.640 0.001 0.000 0.202 103 D C 1.202 177.494 176.300 -0.014 0.000 0.974 103 D CA 1.142 55.135 54.000 -0.012 0.000 0.841 103 D CB -0.337 40.469 40.800 0.010 0.000 0.953 103 D HN 0.352 nan 8.370 nan 0.000 0.478 104 D N 0.181 120.593 120.400 0.019 0.000 2.144 104 D HA -0.061 4.580 4.640 0.001 0.000 0.200 104 D C 2.270 178.460 176.300 -0.185 0.000 0.978 104 D CA 0.386 54.418 54.000 0.054 0.000 0.833 104 D CB -0.069 40.867 40.800 0.226 0.000 0.961 104 D HN 0.287 nan 8.370 nan 0.000 0.470 105 I N 0.283 120.589 120.570 -0.440 0.000 2.202 105 I HA -0.223 3.947 4.170 0.001 0.000 0.242 105 I C 2.497 178.394 176.117 -0.365 0.000 1.091 105 I CA 0.787 61.590 61.300 -0.827 0.000 1.368 105 I CB -0.221 37.448 38.000 -0.551 0.000 1.058 105 I HN -0.068 nan 8.210 nan 0.000 0.410 106 M N 0.825 120.314 119.600 -0.184 0.000 2.159 106 M HA -0.207 4.273 4.480 0.001 0.000 0.263 106 M C 1.210 177.474 176.300 -0.060 0.000 1.063 106 M CA 1.893 57.136 55.300 -0.095 0.000 1.110 106 M CB -0.655 31.912 32.600 -0.055 0.000 1.374 106 M HN 0.352 nan 8.290 nan 0.000 0.411 107 D N -1.574 118.799 120.400 -0.044 0.000 2.342 107 D HA 0.089 4.730 4.640 0.001 0.000 0.221 107 D C -0.099 176.216 176.300 0.024 0.000 1.101 107 D CA -0.007 53.992 54.000 -0.003 0.000 0.837 107 D CB -0.014 40.794 40.800 0.013 0.000 0.938 107 D HN 0.026 nan 8.370 nan 0.000 0.508 108 S N -0.611 115.099 115.700 0.016 0.000 3.711 108 S HA -0.180 4.291 4.470 0.001 0.000 0.374 108 S C 0.086 174.802 174.600 0.192 0.000 0.969 108 S CA 0.446 58.724 58.200 0.131 0.000 1.198 108 S CB -1.965 61.294 63.200 0.098 0.000 0.903 108 S HN 0.480 nan 8.310 nan 0.000 0.493 109 S N 0.252 116.087 115.700 0.224 0.000 2.603 109 S HA 0.463 4.934 4.470 0.001 0.000 0.268 109 S C 1.558 176.282 174.600 0.207 0.000 1.317 109 S CA -0.657 57.656 58.200 0.189 0.000 1.012 109 S CB 0.879 64.180 63.200 0.169 0.000 0.926 109 S HN 0.448 nan 8.310 nan 0.000 0.539 110 L N 0.675 121.964 121.223 0.110 0.000 2.316 110 L HA 0.162 4.503 4.340 0.001 0.000 0.207 110 L C 1.064 177.967 176.870 0.055 0.000 1.070 110 L CA 0.458 55.330 54.840 0.052 0.000 0.820 110 L CB -0.040 42.035 42.059 0.027 0.000 0.992 110 L HN 0.754 nan 8.230 nan 0.000 0.466 111 T N -1.997 112.604 114.554 0.078 0.000 2.883 111 T HA 0.656 5.006 4.350 0.001 0.000 0.296 111 T C -0.826 173.934 174.700 0.100 0.000 1.117 111 T CA -0.809 61.341 62.100 0.084 0.000 1.006 111 T CB 2.897 71.798 68.868 0.055 0.000 1.191 111 T HN 0.007 nan 8.240 nan 0.000 0.508 112 R N 0.485 121.048 120.500 0.105 0.000 2.515 112 R HA 0.609 4.950 4.340 0.001 0.000 0.291 112 R C -0.481 175.855 176.300 0.060 0.000 1.046 112 R CA -0.481 55.677 56.100 0.097 0.000 0.914 112 R CB 0.581 30.968 30.300 0.144 0.000 1.191 112 R HN 0.836 nan 8.270 nan 0.000 0.435 113 R N 3.591 124.112 120.500 0.035 0.000 3.423 113 R HA -0.205 4.135 4.340 0.001 0.000 0.271 113 R C 0.827 177.130 176.300 0.006 0.000 1.093 113 R CA 0.890 56.994 56.100 0.007 0.000 0.730 113 R CB -1.945 28.345 30.300 -0.017 0.000 1.190 113 R HN 1.265 nan 8.270 nan 0.000 0.437 114 G N -0.783 108.027 108.800 0.018 0.000 2.382 114 G HA2 -0.457 3.504 3.960 0.001 0.000 0.259 114 G HA3 -0.457 3.504 3.960 0.001 0.000 0.259 114 G C 0.217 175.132 174.900 0.026 0.000 1.009 114 G CA 1.048 46.158 45.100 0.017 0.000 0.625 114 G HN 0.496 nan 8.290 nan 0.000 0.541 115 Q N 0.651 120.469 119.800 0.030 0.000 2.260 115 Q HA 0.668 5.008 4.340 0.001 0.000 0.238 115 Q C 0.792 176.858 176.000 0.110 0.000 0.948 115 Q CA -0.781 55.052 55.803 0.050 0.000 0.895 115 Q CB 0.473 29.205 28.738 -0.010 0.000 1.218 115 Q HN 0.438 nan 8.270 nan 0.000 0.470 116 I N 1.979 122.640 120.570 0.151 0.000 2.710 116 I HA -0.031 4.139 4.170 0.001 0.000 0.286 116 I C 0.036 176.300 176.117 0.245 0.000 1.181 116 I CA -0.489 60.900 61.300 0.148 0.000 1.430 116 I CB 0.349 38.414 38.000 0.109 0.000 1.367 116 I HN 0.564 nan 8.210 nan 0.000 0.577 117 C N 6.463 125.858 119.300 0.159 0.000 2.634 117 C HA -0.096 4.364 4.460 0.001 0.000 0.418 117 C C 1.805 176.935 174.990 0.233 0.000 1.373 117 C CA -0.379 58.792 59.018 0.254 0.000 1.756 117 C CB -0.270 27.628 27.740 0.263 0.000 2.589 117 C HN 0.989 nan 8.230 nan 0.000 0.602 118 W N 3.195 124.600 121.300 0.175 0.000 2.290 118 W HA -0.298 4.362 4.660 0.001 0.000 0.323 118 W C 2.025 178.516 176.519 -0.047 0.000 1.260 118 W CA 2.431 59.742 57.345 -0.057 0.000 1.266 118 W CB -0.511 28.970 29.460 0.035 0.000 1.149 118 W HN 1.002 nan 8.180 nan 0.000 0.482 119 Y N 0.824 121.092 120.300 -0.053 0.000 2.403 119 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 119 Y C 2.158 177.945 175.900 -0.188 0.000 1.143 119 Y CA 1.533 59.518 58.100 -0.191 0.000 1.257 119 Y CB -1.395 37.053 38.460 -0.021 0.000 0.984 119 Y HN -0.029 nan 8.280 nan 0.000 0.550 120 Q N 1.242 120.525 119.800 -0.862 0.000 2.451 120 Q HA 0.037 4.378 4.340 0.001 0.000 0.206 120 Q C 0.063 175.832 176.000 -0.386 0.000 0.947 120 Q CA 0.431 55.816 55.803 -0.698 0.000 0.937 120 Q CB 0.076 28.459 28.738 -0.591 0.000 1.025 120 Q HN 0.508 nan 8.270 nan 0.000 0.511 121 K N 1.823 121.980 120.400 -0.406 0.000 2.326 121 K HA 0.194 4.515 4.320 0.001 0.000 0.275 121 K C -2.383 174.021 176.600 -0.327 0.000 1.018 121 K CA -1.673 54.398 56.287 -0.360 0.000 0.962 121 K CB 0.004 32.183 32.500 -0.536 0.000 0.953 121 K HN -0.106 nan 8.250 nan 0.000 0.475 122 P HA -0.042 nan 4.420 nan 0.000 0.262 122 P C 0.598 177.784 177.300 -0.190 0.000 1.199 122 P CA 0.880 63.878 63.100 -0.169 0.000 0.763 122 P CB 0.393 32.026 31.700 -0.112 0.000 0.790 123 G N 1.433 110.132 108.800 -0.169 0.000 2.175 123 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 123 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 123 G C 0.719 175.495 174.900 -0.206 0.000 0.982 123 G CA 0.232 45.239 45.100 -0.154 0.000 0.641 123 G HN 0.398 nan 8.290 nan 0.000 0.527 124 V N 0.466 120.194 119.914 -0.311 0.000 2.502 124 V HA 0.575 4.695 4.120 0.001 0.000 0.234 124 V C 2.625 178.595 176.094 -0.207 0.000 1.072 124 V CA 2.062 64.132 62.300 -0.384 0.000 1.094 124 V CB -0.896 30.435 31.823 -0.821 0.000 0.761 124 V HN 1.974 nan 8.190 nan 0.000 0.489 125 G N 0.611 109.306 108.800 -0.175 0.000 2.594 125 G HA2 -0.336 3.625 3.960 0.001 0.000 0.297 125 G HA3 -0.336 3.625 3.960 0.001 0.000 0.297 125 G C 0.697 175.634 174.900 0.062 0.000 1.273 125 G CA 0.624 45.713 45.100 -0.018 0.000 0.974 125 G HN 0.412 nan 8.290 nan 0.000 0.552 126 L N 1.126 122.386 121.223 0.061 0.000 2.549 126 L HA -0.019 4.322 4.340 0.001 0.000 0.230 126 L C 2.184 179.086 176.870 0.053 0.000 1.162 126 L CA 1.217 56.092 54.840 0.058 0.000 0.834 126 L CB -0.464 41.620 42.059 0.041 0.000 0.947 126 L HN 0.419 nan 8.230 nan 0.000 0.452 127 D N 0.617 121.037 120.400 0.034 0.000 2.310 127 D HA -0.120 4.521 4.640 0.001 0.000 0.212 127 D C 2.206 178.573 176.300 0.112 0.000 0.965 127 D CA 1.113 55.144 54.000 0.052 0.000 0.879 127 D CB 0.134 40.949 40.800 0.024 0.000 0.921 127 D HN 0.313 nan 8.370 nan 0.000 0.510 128 A N 0.536 123.434 122.820 0.130 0.000 2.131 128 A HA -0.150 4.170 4.320 0.001 0.000 0.220 128 A C 2.234 179.962 177.584 0.239 0.000 1.158 128 A CA 0.620 52.823 52.037 0.276 0.000 0.665 128 A CB -0.603 18.587 19.000 0.317 0.000 0.795 128 A HN 0.233 nan 8.150 nan 0.000 0.460 129 I N -0.464 120.199 120.570 0.153 0.000 2.202 129 I HA -0.254 3.917 4.170 0.001 0.000 0.242 129 I C 2.428 178.629 176.117 0.142 0.000 1.091 129 I CA 1.799 63.180 61.300 0.135 0.000 1.368 129 I CB -0.409 37.645 38.000 0.090 0.000 1.058 129 I HN 0.484 nan 8.210 nan 0.000 0.410 130 N N 0.900 119.673 118.700 0.121 0.000 2.188 130 N HA -0.199 4.542 4.740 0.001 0.000 0.184 130 N C 1.475 177.057 175.510 0.119 0.000 1.018 130 N CA 1.403 54.513 53.050 0.100 0.000 0.858 130 N CB -0.009 38.526 38.487 0.079 0.000 0.989 130 N HN 0.184 nan 8.380 nan 0.000 0.426 131 D N 0.122 120.630 120.400 0.180 0.000 2.117 131 D HA -0.127 4.514 4.640 0.001 0.000 0.197 131 D C 1.798 178.187 176.300 0.148 0.000 0.987 131 D CA 1.306 55.423 54.000 0.195 0.000 0.829 131 D CB -0.508 40.521 40.800 0.382 0.000 0.961 131 D HN 0.461 nan 8.370 nan 0.000 0.460 132 A N 1.441 124.384 122.820 0.206 0.000 1.902 132 A HA -0.195 4.125 4.320 0.001 0.000 0.217 132 A C 1.984 179.655 177.584 0.144 0.000 1.181 132 A CA 1.310 53.511 52.037 0.273 0.000 0.623 132 A CB -0.436 18.793 19.000 0.381 0.000 0.818 132 A HN 0.117 nan 8.150 nan 0.000 0.443 133 N N 0.177 118.919 118.700 0.069 0.000 2.166 133 N HA -0.094 4.646 4.740 0.001 0.000 0.186 133 N C 1.631 177.061 175.510 -0.134 0.000 1.019 133 N CA 1.206 54.199 53.050 -0.096 0.000 0.856 133 N CB -0.480 38.000 38.487 -0.012 0.000 0.993 133 N HN 0.516 nan 8.380 nan 0.000 0.426 134 L N 0.601 121.797 121.223 -0.045 0.000 2.056 134 L HA -0.083 4.258 4.340 0.001 0.000 0.207 134 L C 2.212 179.040 176.870 -0.070 0.000 1.078 134 L CA 0.678 55.492 54.840 -0.044 0.000 0.749 134 L CB -0.383 41.672 42.059 -0.007 0.000 0.901 134 L HN 0.109 nan 8.230 nan 0.000 0.433 135 L N -0.381 120.806 121.223 -0.060 0.000 2.042 135 L HA -0.261 4.079 4.340 0.001 0.000 0.210 135 L C 2.616 179.405 176.870 -0.136 0.000 1.076 135 L CA 1.446 56.256 54.840 -0.049 0.000 0.749 135 L CB -0.516 41.563 42.059 0.034 0.000 0.893 135 L HN 0.350 nan 8.230 nan 0.000 0.432 136 E N 0.404 120.404 120.200 -0.335 0.000 2.038 136 E HA -0.275 4.075 4.350 0.001 0.000 0.195 136 E C 2.235 178.742 176.600 -0.154 0.000 1.000 136 E CA 1.341 57.456 56.400 -0.475 0.000 0.803 136 E CB -0.067 29.018 29.700 -1.026 0.000 0.750 136 E HN 0.445 nan 8.360 nan 0.000 0.448 137 A N 0.524 123.288 122.820 -0.093 0.000 1.940 137 A HA -0.220 4.100 4.320 0.001 0.000 0.219 137 A C 2.449 180.043 177.584 0.017 0.000 1.176 137 A CA 1.531 53.590 52.037 0.036 0.000 0.631 137 A CB -0.972 18.023 19.000 -0.008 0.000 0.814 137 A HN 0.557 nan 8.150 nan 0.000 0.446 138 C N -0.826 118.441 119.300 -0.055 0.000 2.419 138 C HA -0.058 4.402 4.460 0.001 0.000 0.281 138 C C 2.473 177.383 174.990 -0.134 0.000 1.336 138 C CA 0.732 59.709 59.018 -0.069 0.000 1.770 138 C CB -1.494 26.206 27.740 -0.066 0.000 1.929 138 C HN 0.636 nan 8.230 nan 0.000 0.509 139 I N -0.202 120.211 120.570 -0.261 0.000 2.127 139 I HA -0.257 3.913 4.170 0.001 0.000 0.241 139 I C 2.215 177.957 176.117 -0.624 0.000 1.075 139 I CA 1.983 62.952 61.300 -0.551 0.000 1.334 139 I CB -0.407 37.037 38.000 -0.927 0.000 1.040 139 I HN 0.317 nan 8.210 nan 0.000 0.405 140 Y N 0.177 120.401 120.300 -0.126 0.000 2.373 140 Y HA -0.060 4.491 4.550 0.001 0.000 0.293 140 Y C 2.608 178.503 175.900 -0.007 0.000 1.129 140 Y CA 0.694 58.750 58.100 -0.073 0.000 1.226 140 Y CB -0.491 37.933 38.460 -0.060 0.000 1.000 140 Y HN -0.010 nan 8.280 nan 0.000 0.549 141 R N -0.036 120.504 120.500 0.068 0.000 2.075 141 R HA -0.118 4.222 4.340 0.001 0.000 0.232 141 R C 2.066 178.407 176.300 0.067 0.000 1.126 141 R CA 1.334 57.469 56.100 0.060 0.000 0.963 141 R CB -0.519 29.793 30.300 0.021 0.000 0.858 141 R HN 0.362 nan 8.270 nan 0.000 0.435 142 L N 0.550 121.801 121.223 0.046 0.000 2.056 142 L HA -0.178 4.162 4.340 0.001 0.000 0.207 142 L C 2.383 179.384 176.870 0.218 0.000 1.078 142 L CA 1.114 56.042 54.840 0.147 0.000 0.749 142 L CB -0.393 41.699 42.059 0.056 0.000 0.901 142 L HN 0.216 nan 8.230 nan 0.000 0.433 143 L N -0.124 121.166 121.223 0.110 0.000 2.046 143 L HA -0.254 4.086 4.340 0.001 0.000 0.208 143 L C 2.726 179.815 176.870 0.365 0.000 1.077 143 L CA 1.425 56.397 54.840 0.220 0.000 0.747 143 L CB -0.488 41.650 42.059 0.132 0.000 0.896 143 L HN 0.269 nan 8.230 nan 0.000 0.432 144 K N 0.642 121.234 120.400 0.319 0.000 2.026 144 K HA -0.176 4.144 4.320 0.001 0.000 0.208 144 K C 2.185 178.793 176.600 0.012 0.000 1.048 144 K CA 1.280 57.687 56.287 0.199 0.000 0.929 144 K CB -0.099 32.507 32.500 0.177 0.000 0.713 144 K HN 0.197 nan 8.250 nan 0.000 0.439 145 L N -0.208 121.028 121.223 0.022 0.000 2.042 145 L HA -0.217 4.123 4.340 0.001 0.000 0.210 145 L C 1.970 178.694 176.870 -0.243 0.000 1.076 145 L CA 1.513 56.272 54.840 -0.134 0.000 0.749 145 L CB -0.320 41.634 42.059 -0.175 0.000 0.893 145 L HN 0.290 nan 8.230 nan 0.000 0.432 146 Y N -2.681 117.624 120.300 0.009 0.000 2.524 146 Y HA 0.053 4.603 4.550 0.001 0.000 0.270 146 Y C 1.974 177.878 175.900 0.007 0.000 1.094 146 Y CA 0.039 58.150 58.100 0.019 0.000 1.276 146 Y CB 0.123 38.621 38.460 0.063 0.000 1.130 146 Y HN 0.096 nan 8.280 nan 0.000 0.536 147 C N -0.110 119.288 119.300 0.164 0.000 2.994 147 C HA 0.295 4.755 4.460 0.001 0.000 0.284 147 C C 2.301 177.141 174.990 -0.250 0.000 1.404 147 C CA -0.740 58.321 59.018 0.072 0.000 1.775 147 C CB -0.393 27.532 27.740 0.309 0.000 2.458 147 C HN 0.328 nan 8.230 nan 0.000 0.593 148 R N 2.181 122.397 120.500 -0.474 0.000 2.103 148 R HA -0.106 4.234 4.340 0.001 0.000 0.242 148 R C 1.508 177.435 176.300 -0.622 0.000 1.142 148 R CA 1.610 57.143 56.100 -0.945 0.000 0.960 148 R CB -0.059 29.930 30.300 -0.519 0.000 0.858 148 R HN 0.519 nan 8.270 nan 0.000 0.439 149 E N 0.576 120.573 120.200 -0.338 0.000 2.489 149 E HA 0.005 4.356 4.350 0.001 0.000 0.193 149 E C 0.235 176.711 176.600 -0.207 0.000 1.057 149 E CA 0.157 56.423 56.400 -0.222 0.000 0.866 149 E CB 0.127 29.739 29.700 -0.147 0.000 0.916 149 E HN 0.246 nan 8.360 nan 0.000 0.500 150 Q N 1.179 120.805 119.800 -0.290 0.000 2.340 150 Q HA 0.106 4.447 4.340 0.001 0.000 0.249 150 Q C -1.460 174.322 176.000 -0.363 0.000 0.957 150 Q CA -1.702 53.838 55.803 -0.438 0.000 0.882 150 Q CB 0.495 28.654 28.738 -0.965 0.000 1.235 150 Q HN -0.015 nan 8.270 nan 0.000 0.439 151 P HA -0.086 nan 4.420 nan 0.000 0.233 151 P C 0.328 177.638 177.300 0.018 0.000 1.167 151 P CA 1.068 64.128 63.100 -0.066 0.000 0.770 151 P CB 0.068 31.784 31.700 0.025 0.000 0.837 152 Y N -4.493 115.895 120.300 0.148 0.000 2.507 152 Y HA 0.280 4.831 4.550 0.001 0.000 0.254 152 Y C 2.079 178.058 175.900 0.131 0.000 1.171 152 Y CA -1.678 56.502 58.100 0.133 0.000 1.238 152 Y CB -1.540 37.031 38.460 0.186 0.000 1.148 152 Y HN -0.260 nan 8.280 nan 0.000 0.525 153 Y N 1.793 122.037 120.300 -0.094 0.000 2.053 153 Y HA -0.300 4.251 4.550 0.001 0.000 0.277 153 Y C 2.197 178.134 175.900 0.062 0.000 1.159 153 Y CA 2.116 60.214 58.100 -0.004 0.000 1.125 153 Y CB -0.672 37.746 38.460 -0.069 0.000 0.969 153 Y HN 0.326 nan 8.280 nan 0.000 0.492 154 L N 1.089 122.285 121.223 -0.046 0.000 2.131 154 L HA -0.202 4.138 4.340 0.001 0.000 0.210 154 L C 1.889 178.678 176.870 -0.135 0.000 1.092 154 L CA 1.822 56.570 54.840 -0.153 0.000 0.759 154 L CB -1.050 40.982 42.059 -0.044 0.000 0.903 154 L HN 0.243 nan 8.230 nan 0.000 0.435 155 N N -0.218 118.402 118.700 -0.133 0.000 2.084 155 N HA -0.165 4.576 4.740 0.001 0.000 0.190 155 N C 1.888 177.216 175.510 -0.303 0.000 1.030 155 N CA 1.878 54.697 53.050 -0.386 0.000 0.849 155 N CB -0.365 37.716 38.487 -0.677 0.000 1.012 155 N HN 0.397 nan 8.380 nan 0.000 0.423 156 L N 0.834 122.032 121.223 -0.042 0.000 2.046 156 L HA -0.093 4.248 4.340 0.001 0.000 0.208 156 L C 2.277 179.311 176.870 0.273 0.000 1.077 156 L CA 0.812 55.764 54.840 0.187 0.000 0.747 156 L CB -0.431 41.825 42.059 0.328 0.000 0.896 156 L HN 0.120 nan 8.230 nan 0.000 0.432 157 I N -0.059 120.565 120.570 0.090 0.000 2.127 157 I HA -0.310 3.861 4.170 0.001 0.000 0.241 157 I C 2.521 178.762 176.117 0.207 0.000 1.075 157 I CA 1.553 62.945 61.300 0.154 0.000 1.334 157 I CB -0.374 37.559 38.000 -0.111 0.000 1.040 157 I HN 0.313 nan 8.210 nan 0.000 0.405 158 E N 0.463 120.702 120.200 0.065 0.000 2.118 158 E HA -0.268 4.083 4.350 0.001 0.000 0.195 158 E C 2.107 178.798 176.600 0.152 0.000 0.992 158 E CA 1.197 57.639 56.400 0.071 0.000 0.804 158 E CB -0.189 29.508 29.700 -0.005 0.000 0.741 158 E HN 0.311 nan 8.360 nan 0.000 0.458 159 L N 0.236 121.544 121.223 0.141 0.000 1.994 159 L HA -0.156 4.185 4.340 0.001 0.000 0.208 159 L C 2.012 179.011 176.870 0.215 0.000 1.071 159 L CA 1.690 56.639 54.840 0.180 0.000 0.745 159 L CB -0.555 41.559 42.059 0.092 0.000 0.892 159 L HN -0.009 nan 8.230 nan 0.000 0.431 160 F N -0.586 119.509 119.950 0.243 0.000 2.134 160 F HA -0.210 4.317 4.527 0.001 0.000 0.299 160 F C 2.265 178.285 175.800 0.367 0.000 1.097 160 F CA 1.701 59.872 58.000 0.285 0.000 1.264 160 F CB -0.550 38.552 39.000 0.171 0.000 1.001 160 F HN 0.036 nan 8.300 nan 0.000 0.479 161 L N -0.514 121.014 121.223 0.508 0.000 2.017 161 L HA -0.267 4.073 4.340 0.001 0.000 0.208 161 L C 2.571 179.626 176.870 0.308 0.000 1.073 161 L CA 1.643 56.695 54.840 0.353 0.000 0.745 161 L CB -0.819 41.343 42.059 0.170 0.000 0.894 161 L HN 0.207 nan 8.230 nan 0.000 0.432 162 Q N -0.175 119.786 119.800 0.268 0.000 2.084 162 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 162 Q C 2.290 178.403 176.000 0.188 0.000 0.978 162 Q CA 2.048 57.984 55.803 0.221 0.000 0.844 162 Q CB 0.078 28.948 28.738 0.219 0.000 0.898 162 Q HN 0.466 nan 8.270 nan 0.000 0.426 163 S N 0.330 116.236 115.700 0.344 0.000 2.368 163 S HA -0.128 4.343 4.470 0.001 0.000 0.225 163 S C 2.087 176.916 174.600 0.382 0.000 1.030 163 S CA 1.261 59.720 58.200 0.431 0.000 0.999 163 S CB -0.231 63.294 63.200 0.541 0.000 0.844 163 S HN 0.343 nan 8.310 nan 0.000 0.459 164 S N 0.600 116.584 115.700 0.473 0.000 2.359 164 S HA -0.135 4.336 4.470 0.001 0.000 0.224 164 S C 1.661 176.478 174.600 0.362 0.000 1.035 164 S CA 1.436 59.980 58.200 0.573 0.000 1.018 164 S CB -0.542 63.012 63.200 0.589 0.000 0.876 164 S HN 0.628 nan 8.310 nan 0.000 0.448 165 Y N 2.723 123.133 120.300 0.184 0.000 2.128 165 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 165 Y C 2.484 178.407 175.900 0.039 0.000 1.154 165 Y CA 1.705 59.862 58.100 0.095 0.000 1.149 165 Y CB -0.601 37.895 38.460 0.060 0.000 0.976 165 Y HN 0.203 nan 8.280 nan 0.000 0.505 166 Q N -0.496 119.228 119.800 -0.128 0.000 2.030 166 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 166 Q C 2.201 178.138 176.000 -0.107 0.000 0.986 166 Q CA 2.395 58.096 55.803 -0.171 0.000 0.843 166 Q CB -1.125 27.405 28.738 -0.347 0.000 0.904 166 Q HN 0.487 nan 8.270 nan 0.000 0.420 167 T N 1.732 116.219 114.554 -0.112 0.000 2.720 167 T HA -0.167 4.184 4.350 0.001 0.000 0.268 167 T C 1.769 176.276 174.700 -0.323 0.000 1.037 167 T CA 1.670 63.597 62.100 -0.289 0.000 1.144 167 T CB -0.179 68.202 68.868 -0.812 0.000 0.864 167 T HN 0.378 nan 8.240 nan 0.000 0.444 168 E N 0.301 120.357 120.200 -0.241 0.000 2.077 168 E HA -0.071 4.280 4.350 0.001 0.000 0.193 168 E C 2.217 178.689 176.600 -0.213 0.000 0.989 168 E CA 0.684 56.980 56.400 -0.174 0.000 0.800 168 E CB -0.127 29.558 29.700 -0.026 0.000 0.746 168 E HN 0.261 nan 8.360 nan 0.000 0.452 169 I N 0.857 121.226 120.570 -0.335 0.000 2.163 169 I HA -0.180 3.991 4.170 0.001 0.000 0.243 169 I C 2.474 178.433 176.117 -0.263 0.000 1.085 169 I CA 1.636 62.711 61.300 -0.376 0.000 1.347 169 I CB -1.506 36.136 38.000 -0.596 0.000 1.044 169 I HN 0.168 nan 8.210 nan 0.000 0.408 170 G N -0.295 108.404 108.800 -0.168 0.000 2.432 170 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 170 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 170 G C 1.555 176.397 174.900 -0.096 0.000 1.135 170 G CA 0.967 46.024 45.100 -0.071 0.000 0.767 170 G HN 0.413 nan 8.290 nan 0.000 0.550 171 Q N 0.407 120.128 119.800 -0.131 0.000 2.123 171 Q HA -0.021 4.320 4.340 0.001 0.000 0.199 171 Q C 2.490 178.441 176.000 -0.081 0.000 0.966 171 Q CA 2.020 57.757 55.803 -0.111 0.000 0.845 171 Q CB -0.666 27.986 28.738 -0.144 0.000 0.907 171 Q HN 0.347 nan 8.270 nan 0.000 0.439 172 T N 1.016 115.512 114.554 -0.096 0.000 2.708 172 T HA -0.130 4.221 4.350 0.001 0.000 0.266 172 T C 1.512 176.175 174.700 -0.061 0.000 1.037 172 T CA 1.225 63.281 62.100 -0.073 0.000 1.146 172 T CB -0.374 68.441 68.868 -0.089 0.000 0.865 172 T HN 0.189 nan 8.240 nan 0.000 0.435 173 L N 1.560 122.732 121.223 -0.085 0.000 2.046 173 L HA -0.071 4.269 4.340 0.001 0.000 0.208 173 L C 2.105 178.963 176.870 -0.021 0.000 1.077 173 L CA 1.774 56.576 54.840 -0.063 0.000 0.747 173 L CB -0.861 41.140 42.059 -0.096 0.000 0.896 173 L HN 0.150 nan 8.230 nan 0.000 0.432 174 D N -1.118 119.266 120.400 -0.027 0.000 2.117 174 D HA -0.186 4.455 4.640 0.001 0.000 0.197 174 D C 2.287 178.602 176.300 0.025 0.000 0.987 174 D CA 1.199 55.198 54.000 -0.001 0.000 0.829 174 D CB -0.052 40.737 40.800 -0.019 0.000 0.961 174 D HN 0.352 nan 8.370 nan 0.000 0.460 175 L N -0.196 121.031 121.223 0.007 0.000 2.131 175 L HA -0.135 4.206 4.340 0.001 0.000 0.210 175 L C 2.470 179.359 176.870 0.033 0.000 1.092 175 L CA 0.569 55.419 54.840 0.017 0.000 0.759 175 L CB -0.303 41.756 42.059 -0.001 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 L N -1.113 120.126 121.223 0.027 0.000 2.109 176 L HA -0.136 4.204 4.340 0.001 0.000 0.207 176 L C 2.589 179.501 176.870 0.070 0.000 1.086 176 L CA 1.235 56.096 54.840 0.034 0.000 0.760 176 L CB -0.766 41.303 42.059 0.017 0.000 0.910 176 L HN 0.227 nan 8.230 nan 0.000 0.437 177 T N -0.315 114.300 114.554 0.101 0.000 2.737 177 T HA -0.009 4.341 4.350 0.001 0.000 0.265 177 T C 0.959 175.839 174.700 0.301 0.000 1.038 177 T CA 1.252 63.469 62.100 0.195 0.000 1.144 177 T CB -0.120 68.870 68.868 0.202 0.000 0.866 177 T HN 0.322 nan 8.240 nan 0.000 0.434 178 A N 2.425 125.400 122.820 0.259 0.000 2.938 178 A HA 0.633 4.954 4.320 0.001 0.000 0.344 178 A C -2.543 175.128 177.584 0.145 0.000 1.142 178 A CA -1.573 50.637 52.037 0.288 0.000 0.841 178 A CB 0.370 19.575 19.000 0.341 0.000 1.083 178 A HN 0.173 nan 8.150 nan 0.000 0.479 179 P HA 0.024 nan 4.420 nan 0.000 0.276 179 P C 0.369 177.699 177.300 0.049 0.000 1.264 179 P CA 0.097 63.231 63.100 0.056 0.000 0.815 179 P CB 0.435 32.157 31.700 0.037 0.000 1.121 180 Q N -0.726 119.092 119.800 0.031 0.000 2.212 180 Q HA 0.350 4.690 4.340 0.001 0.000 0.213 180 Q C 0.541 176.551 176.000 0.016 0.000 0.874 180 Q CA 0.211 56.028 55.803 0.023 0.000 0.965 180 Q CB 0.010 28.758 28.738 0.017 0.000 1.074 180 Q HN 0.659 nan 8.270 nan 0.000 0.473 181 G N 0.675 109.485 108.800 0.017 0.000 4.887 181 G HA2 -0.005 3.955 3.960 0.001 0.000 0.220 181 G HA3 -0.005 3.955 3.960 0.001 0.000 0.220 181 G C -0.794 174.108 174.900 0.003 0.000 0.775 181 G CA -0.558 44.547 45.100 0.007 0.000 1.041 181 G HN 0.035 nan 8.290 nan 0.000 0.627 182 N N 1.282 119.986 118.700 0.007 0.000 2.648 182 N HA 0.234 4.974 4.740 0.001 0.000 0.261 182 N C 0.689 176.184 175.510 -0.024 0.000 1.138 182 N CA -0.360 52.685 53.050 -0.009 0.000 0.804 182 N CB 2.020 40.503 38.487 -0.006 0.000 1.237 182 N HN -0.063 nan 8.380 nan 0.000 0.532 183 V N -0.288 119.608 119.914 -0.031 0.000 3.570 183 V HA -0.061 4.059 4.120 0.001 0.000 0.293 183 V C 0.706 176.717 176.094 -0.138 0.000 1.237 183 V CA 0.035 62.309 62.300 -0.043 0.000 1.226 183 V CB -1.338 30.488 31.823 0.005 0.000 1.028 183 V HN 0.446 nan 8.190 nan 0.000 0.430 184 D N 0.993 121.305 120.400 -0.147 0.000 2.376 184 D HA -0.022 4.619 4.640 0.001 0.000 0.278 184 D C 1.081 177.176 176.300 -0.343 0.000 1.384 184 D CA 0.389 54.292 54.000 -0.162 0.000 1.033 184 D CB 0.155 40.896 40.800 -0.098 0.000 1.102 184 D HN 0.358 nan 8.370 nan 0.000 0.530 185 L N 3.263 124.313 121.223 -0.289 0.000 2.622 185 L HA -0.063 4.278 4.340 0.001 0.000 0.233 185 L C 2.063 178.821 176.870 -0.187 0.000 1.156 185 L CA -0.145 54.463 54.840 -0.387 0.000 0.866 185 L CB -0.079 41.947 42.059 -0.053 0.000 0.980 185 L HN 0.353 nan 8.230 nan 0.000 0.448 186 V N 0.723 120.570 119.914 -0.113 0.000 2.515 186 V HA -0.226 3.894 4.120 0.001 0.000 0.250 186 V C 2.457 178.542 176.094 -0.015 0.000 1.058 186 V CA 1.785 64.055 62.300 -0.051 0.000 1.064 186 V CB -0.632 31.175 31.823 -0.027 0.000 0.675 186 V HN 0.650 nan 8.190 nan 0.000 0.461 187 R N -1.301 119.195 120.500 -0.007 0.000 2.317 187 R HA 0.093 4.434 4.340 0.001 0.000 0.208 187 R C 0.572 177.055 176.300 0.304 0.000 0.914 187 R CA 0.055 56.222 56.100 0.111 0.000 1.060 187 R CB -0.253 30.113 30.300 0.109 0.000 1.015 187 R HN 0.317 nan 8.270 nan 0.000 0.498 188 F N 3.968 123.938 119.950 0.032 0.000 2.651 188 F HA 0.086 4.614 4.527 0.001 0.000 0.369 188 F C 1.018 176.820 175.800 0.003 0.000 1.187 188 F CA -0.708 57.313 58.000 0.035 0.000 1.335 188 F CB -0.985 38.025 39.000 0.018 0.000 1.707 188 F HN 0.004 nan 8.300 nan 0.000 0.637 189 T N -3.537 111.128 114.554 0.185 0.000 2.881 189 T HA 0.202 4.552 4.350 0.001 0.000 0.278 189 T C 1.278 176.035 174.700 0.095 0.000 0.982 189 T CA -0.584 61.571 62.100 0.092 0.000 0.989 189 T CB 1.783 70.693 68.868 0.069 0.000 1.058 189 T HN 0.435 nan 8.240 nan 0.000 0.529 190 E N 0.108 120.342 120.200 0.056 0.000 2.152 190 E HA -0.069 4.281 4.350 0.001 0.000 0.192 190 E C 2.019 178.711 176.600 0.154 0.000 0.983 190 E CA 0.681 57.135 56.400 0.090 0.000 0.818 190 E CB -0.013 29.707 29.700 0.033 0.000 0.758 190 E HN 0.639 nan 8.360 nan 0.000 0.467 191 K N 0.204 120.669 120.400 0.109 0.000 2.097 191 K HA -0.146 4.174 4.320 0.001 0.000 0.205 191 K C 2.281 178.948 176.600 0.112 0.000 1.050 191 K CA 0.999 57.349 56.287 0.103 0.000 0.938 191 K CB 0.029 32.573 32.500 0.073 0.000 0.718 191 K HN -0.063 nan 8.250 nan 0.000 0.442 192 R N 0.204 120.773 120.500 0.116 0.000 2.090 192 R HA -0.136 4.204 4.340 0.001 0.000 0.228 192 R C 2.015 178.378 176.300 0.105 0.000 1.110 192 R CA 1.324 57.485 56.100 0.103 0.000 0.973 192 R CB -0.937 29.432 30.300 0.115 0.000 0.869 192 R HN 0.220 nan 8.270 nan 0.000 0.440 193 Y N 1.165 121.483 120.300 0.030 0.000 2.145 193 Y HA -0.150 4.401 4.550 0.001 0.000 0.286 193 Y C 1.581 177.514 175.900 0.054 0.000 1.145 193 Y CA 2.074 60.184 58.100 0.017 0.000 1.148 193 Y CB 0.013 38.477 38.460 0.007 0.000 0.981 193 Y HN 0.028 nan 8.280 nan 0.000 0.507 194 K N -0.536 119.939 120.400 0.124 0.000 2.097 194 K HA -0.116 4.205 4.320 0.001 0.000 0.205 194 K C 2.260 178.873 176.600 0.020 0.000 1.050 194 K CA 1.407 57.730 56.287 0.061 0.000 0.938 194 K CB -0.207 32.386 32.500 0.154 0.000 0.718 194 K HN 0.209 nan 8.250 nan 0.000 0.442 195 S N 1.411 117.153 115.700 0.070 0.000 2.368 195 S HA -0.084 4.387 4.470 0.001 0.000 0.225 195 S C 1.976 176.669 174.600 0.155 0.000 1.030 195 S CA 1.002 59.294 58.200 0.154 0.000 0.999 195 S CB -0.195 63.078 63.200 0.122 0.000 0.844 195 S HN 0.204 nan 8.310 nan 0.000 0.459 196 I N 1.060 121.633 120.570 0.005 0.000 2.179 196 I HA -0.145 4.026 4.170 0.001 0.000 0.242 196 I C 2.184 178.269 176.117 -0.054 0.000 1.088 196 I CA 0.974 62.252 61.300 -0.036 0.000 1.357 196 I CB -0.518 37.415 38.000 -0.112 0.000 1.051 196 I HN 0.149 nan 8.210 nan 0.000 0.409 197 V N 1.132 120.935 119.914 -0.186 0.000 2.343 197 V HA -0.310 3.810 4.120 0.001 0.000 0.247 197 V C 2.546 178.632 176.094 -0.014 0.000 1.051 197 V CA 1.949 64.157 62.300 -0.153 0.000 1.036 197 V CB -0.728 30.919 31.823 -0.294 0.000 0.654 197 V HN 0.432 nan 8.190 nan 0.000 0.451 198 K N -0.816 119.581 120.400 -0.005 0.000 2.002 198 K HA -0.202 4.119 4.320 0.001 0.000 0.209 198 K C 2.217 178.780 176.600 -0.062 0.000 1.048 198 K CA 2.037 58.302 56.287 -0.037 0.000 0.930 198 K CB -0.298 32.136 32.500 -0.110 0.000 0.714 198 K HN 0.486 nan 8.250 nan 0.000 0.438 199 Y N 0.660 120.977 120.300 0.028 0.000 2.206 199 Y HA -0.052 4.498 4.550 0.001 0.000 0.292 199 Y C 2.468 178.371 175.900 0.005 0.000 1.123 199 Y CA 1.392 59.490 58.100 -0.003 0.000 1.142 199 Y CB -0.000 38.410 38.460 -0.084 0.000 1.006 199 Y HN 0.030 nan 8.280 nan 0.000 0.518 200 K N -0.954 119.526 120.400 0.134 0.000 2.228 200 K HA -0.063 4.257 4.320 0.001 0.000 0.202 200 K C 0.982 177.684 176.600 0.170 0.000 1.051 200 K CA 1.721 58.042 56.287 0.056 0.000 0.960 200 K CB 0.132 32.630 32.500 -0.003 0.000 0.743 200 K HN 0.258 nan 8.250 nan 0.000 0.458 201 T N -1.017 113.651 114.554 0.189 0.000 3.176 201 T HA 0.198 4.548 4.350 0.001 0.000 0.259 201 T C 1.608 176.393 174.700 0.142 0.000 0.978 201 T CA 0.294 62.522 62.100 0.212 0.000 1.050 201 T CB 0.100 69.084 68.868 0.194 0.000 1.136 201 T HN 0.191 nan 8.240 nan 0.000 0.465 202 A N 1.293 124.222 122.820 0.182 0.000 1.877 202 A HA 0.010 4.330 4.320 0.001 0.000 0.216 202 A C 1.942 179.657 177.584 0.218 0.000 1.186 202 A CA 1.476 53.645 52.037 0.219 0.000 0.620 202 A CB -1.060 18.010 19.000 0.118 0.000 0.822 202 A HN 0.413 nan 8.150 nan 0.000 0.443 203 F N -0.139 119.869 119.950 0.096 0.000 2.069 203 F HA -0.270 4.258 4.527 0.001 0.000 0.298 203 F C 2.361 178.284 175.800 0.206 0.000 1.113 203 F CA 2.411 60.505 58.000 0.155 0.000 1.214 203 F CB -0.500 38.563 39.000 0.106 0.000 0.978 203 F HN 0.487 nan 8.300 nan 0.000 0.474 204 Y N -1.117 119.409 120.300 0.376 0.000 2.395 204 Y HA 0.090 4.641 4.550 0.001 0.000 0.293 204 Y C 2.018 177.953 175.900 0.059 0.000 1.123 204 Y CA 1.066 59.318 58.100 0.252 0.000 1.227 204 Y CB -1.066 37.594 38.460 0.334 0.000 1.012 204 Y HN -0.049 nan 8.280 nan 0.000 0.552 205 S N -0.231 114.995 115.700 -0.790 0.000 2.425 205 S HA 0.083 4.553 4.470 0.001 0.000 0.225 205 S C 1.105 175.155 174.600 -0.917 0.000 1.024 205 S CA 1.115 58.746 58.200 -0.948 0.000 0.951 205 S CB -0.276 62.368 63.200 -0.927 0.000 0.796 205 S HN 0.505 nan 8.310 nan 0.000 0.498 206 F N -1.495 118.312 119.950 -0.238 0.000 2.577 206 F HA 0.321 4.849 4.527 0.001 0.000 0.276 206 F C 1.884 177.622 175.800 -0.102 0.000 1.032 206 F CA -0.358 57.553 58.000 -0.149 0.000 1.297 206 F CB -0.471 38.472 39.000 -0.095 0.000 1.061 206 F HN 0.083 nan 8.300 nan 0.000 0.680 207 Y N 1.053 121.280 120.300 -0.121 0.000 2.130 207 Y HA -0.137 4.413 4.550 0.001 0.000 0.287 207 Y C 2.330 178.074 175.900 -0.260 0.000 1.124 207 Y CA 1.266 59.212 58.100 -0.256 0.000 1.118 207 Y CB -0.888 37.220 38.460 -0.586 0.000 0.994 207 Y HN 0.017 nan 8.280 nan 0.000 0.497 208 L N 1.287 122.217 121.223 -0.488 0.000 2.011 208 L HA -0.212 4.128 4.340 0.001 0.000 0.225 208 L C -0.851 175.787 176.870 -0.386 0.000 1.084 208 L CA 2.746 57.321 54.840 -0.442 0.000 0.791 208 L CB -1.990 39.963 42.059 -0.177 0.000 0.898 208 L HN 0.164 nan 8.230 nan 0.000 0.440 209 P HA -0.168 nan 4.420 nan 0.000 0.215 209 P C 2.046 179.217 177.300 -0.214 0.000 1.157 209 P CA 1.558 64.528 63.100 -0.217 0.000 0.868 209 P CB -0.127 31.440 31.700 -0.222 0.000 0.788 210 I N -0.493 119.936 120.570 -0.236 0.000 2.252 210 I HA -0.144 4.026 4.170 0.001 0.000 0.245 210 I C 2.265 178.225 176.117 -0.262 0.000 1.102 210 I CA 1.502 62.670 61.300 -0.220 0.000 1.385 210 I CB -1.921 35.978 38.000 -0.169 0.000 1.064 210 I HN -0.096 nan 8.210 nan 0.000 0.414 211 A N 0.961 123.534 122.820 -0.413 0.000 1.940 211 A HA -0.135 4.185 4.320 0.001 0.000 0.219 211 A C 2.566 180.057 177.584 -0.155 0.000 1.176 211 A CA 1.995 53.794 52.037 -0.397 0.000 0.631 211 A CB -0.671 17.777 19.000 -0.920 0.000 0.814 211 A HN 0.420 nan 8.150 nan 0.000 0.446 212 A N -0.170 122.574 122.820 -0.128 0.000 1.873 212 A HA 0.205 4.525 4.320 0.001 0.000 0.215 212 A C 2.526 180.102 177.584 -0.013 0.000 1.186 212 A CA 1.980 54.029 52.037 0.020 0.000 0.616 212 A CB -1.068 17.924 19.000 -0.013 0.000 0.823 212 A HN 1.058 nan 8.150 nan 0.000 0.442 213 A N -0.558 122.221 122.820 -0.068 0.000 1.902 213 A HA -0.144 4.177 4.320 0.001 0.000 0.217 213 A C 2.262 179.816 177.584 -0.050 0.000 1.181 213 A CA 1.898 53.916 52.037 -0.031 0.000 0.623 213 A CB -0.575 18.403 19.000 -0.037 0.000 0.818 213 A HN 0.539 nan 8.150 nan 0.000 0.443 214 M N -1.968 117.553 119.600 -0.131 0.000 2.065 214 M HA -0.204 4.277 4.480 0.001 0.000 0.259 214 M C 2.202 178.440 176.300 -0.103 0.000 1.071 214 M CA 1.923 57.111 55.300 -0.186 0.000 1.109 214 M CB -0.648 31.726 32.600 -0.375 0.000 1.313 214 M HN 0.529 nan 8.290 nan 0.000 0.408 215 Y N 0.005 120.352 120.300 0.079 0.000 2.165 215 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 215 Y C 2.362 178.164 175.900 -0.162 0.000 1.155 215 Y CA 1.538 59.671 58.100 0.056 0.000 1.164 215 Y CB -0.754 37.746 38.460 0.066 0.000 0.978 215 Y HN 0.239 nan 8.280 nan 0.000 0.513 216 M N -1.121 118.317 119.600 -0.269 0.000 2.358 216 M HA -0.135 4.345 4.480 0.001 0.000 0.264 216 M C 1.936 178.177 176.300 -0.097 0.000 1.064 216 M CA 1.448 56.343 55.300 -0.675 0.000 1.093 216 M CB -0.188 32.112 32.600 -0.499 0.000 1.401 216 M HN 0.258 nan 8.290 nan 0.000 0.440 217 A N -0.668 122.164 122.820 0.020 0.000 2.275 217 A HA 0.451 4.772 4.320 0.001 0.000 0.212 217 A C 1.646 179.271 177.584 0.068 0.000 1.201 217 A CA 0.646 52.714 52.037 0.050 0.000 0.843 217 A CB -0.515 18.473 19.000 -0.021 0.000 0.873 217 A HN 0.608 nan 8.150 nan 0.000 0.492 218 G N -0.418 108.458 108.800 0.126 0.000 2.199 218 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 218 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 218 G C 0.241 175.225 174.900 0.141 0.000 0.982 218 G CA 0.203 45.404 45.100 0.168 0.000 0.632 218 G HN 0.549 nan 8.290 nan 0.000 0.529 219 I N 2.885 123.497 120.570 0.071 0.000 2.349 219 I HA 0.204 4.375 4.170 0.001 0.000 0.302 219 I C 1.025 177.208 176.117 0.110 0.000 1.180 219 I CA 0.444 61.756 61.300 0.020 0.000 1.405 219 I CB 0.352 38.285 38.000 -0.112 0.000 1.474 219 I HN 0.284 nan 8.210 nan 0.000 0.632 220 D N 3.475 124.025 120.400 0.251 0.000 2.398 220 D HA 0.040 4.681 4.640 0.001 0.000 0.210 220 D C 0.892 177.431 176.300 0.397 0.000 1.094 220 D CA -0.196 54.071 54.000 0.446 0.000 0.839 220 D CB 0.251 41.327 40.800 0.460 0.000 0.963 220 D HN 0.382 nan 8.370 nan 0.000 0.506 221 G N 1.342 110.301 108.800 0.265 0.000 2.353 221 G HA2 -0.043 3.917 3.960 0.001 0.000 0.239 221 G HA3 -0.043 3.917 3.960 0.001 0.000 0.239 221 G C 0.634 175.713 174.900 0.298 0.000 1.295 221 G CA -0.197 45.033 45.100 0.216 0.000 0.884 221 G HN 0.198 nan 8.290 nan 0.000 0.537 222 E N 1.300 121.634 120.200 0.223 0.000 2.204 222 E HA -0.117 4.233 4.350 0.001 0.000 0.194 222 E C 2.158 178.864 176.600 0.177 0.000 0.989 222 E CA 1.100 57.629 56.400 0.214 0.000 0.824 222 E CB 0.106 29.895 29.700 0.149 0.000 0.756 222 E HN 0.463 nan 8.360 nan 0.000 0.477 223 K N 0.775 121.254 120.400 0.130 0.000 2.044 223 K HA -0.106 4.215 4.320 0.001 0.000 0.204 223 K C 1.763 178.411 176.600 0.080 0.000 1.049 223 K CA 1.447 57.790 56.287 0.094 0.000 0.945 223 K CB -0.015 32.530 32.500 0.076 0.000 0.724 223 K HN -0.011 nan 8.250 nan 0.000 0.440 224 E N -0.195 120.039 120.200 0.057 0.000 2.085 224 E HA -0.179 4.171 4.350 0.001 0.000 0.194 224 E C 2.014 178.567 176.600 -0.078 0.000 0.994 224 E CA 1.529 57.913 56.400 -0.027 0.000 0.801 224 E CB -0.245 29.391 29.700 -0.106 0.000 0.743 224 E HN 0.427 nan 8.360 nan 0.000 0.453 225 H N -0.838 118.268 119.070 0.061 0.000 2.395 225 H HA 0.101 4.658 4.556 0.001 0.000 0.299 225 H C 1.931 177.303 175.328 0.072 0.000 1.070 225 H CA 1.264 57.380 56.048 0.114 0.000 1.356 225 H CB -0.060 29.796 29.762 0.157 0.000 1.401 225 H HN 0.220 nan 8.280 nan 0.000 0.524 226 A N 1.435 124.330 122.820 0.125 0.000 1.930 226 A HA -0.157 4.163 4.320 0.001 0.000 0.217 226 A C 2.214 179.757 177.584 -0.068 0.000 1.175 226 A CA 1.266 53.308 52.037 0.008 0.000 0.627 226 A CB -0.170 18.845 19.000 0.025 0.000 0.815 226 A HN 0.341 nan 8.150 nan 0.000 0.443 227 N N 0.559 119.246 118.700 -0.021 0.000 2.142 227 N HA -0.071 4.669 4.740 0.001 0.000 0.186 227 N C 1.865 177.306 175.510 -0.116 0.000 1.023 227 N CA 1.548 54.563 53.050 -0.058 0.000 0.852 227 N CB -0.545 38.006 38.487 0.107 0.000 0.998 227 N HN 0.451 nan 8.380 nan 0.000 0.424 228 A N 1.078 123.903 122.820 0.009 0.000 1.930 228 A HA -0.124 4.196 4.320 0.001 0.000 0.217 228 A C 2.194 179.818 177.584 0.066 0.000 1.175 228 A CA 1.496 53.603 52.037 0.117 0.000 0.627 228 A CB -0.388 18.778 19.000 0.275 0.000 0.815 228 A HN 0.290 nan 8.150 nan 0.000 0.443 229 K N 0.189 120.571 120.400 -0.029 0.000 2.057 229 K HA -0.171 4.149 4.320 0.001 0.000 0.207 229 K C 2.079 178.554 176.600 -0.208 0.000 1.049 229 K CA 1.906 58.055 56.287 -0.230 0.000 0.931 229 K CB -0.196 32.003 32.500 -0.502 0.000 0.714 229 K HN 0.399 nan 8.250 nan 0.000 0.440 230 K N 0.396 120.635 120.400 -0.268 0.000 2.063 230 K HA -0.129 4.192 4.320 0.001 0.000 0.208 230 K C 1.969 178.397 176.600 -0.286 0.000 1.048 230 K CA 1.732 57.822 56.287 -0.329 0.000 0.928 230 K CB -0.095 32.047 32.500 -0.597 0.000 0.713 230 K HN 0.181 nan 8.250 nan 0.000 0.442 231 I N 0.829 121.216 120.570 -0.306 0.000 2.133 231 I HA -0.303 3.867 4.170 0.001 0.000 0.238 231 I C 2.169 178.208 176.117 -0.130 0.000 1.074 231 I CA 1.143 62.273 61.300 -0.284 0.000 1.342 231 I CB -0.280 37.419 38.000 -0.502 0.000 1.053 231 I HN 0.147 nan 8.210 nan 0.000 0.404 232 L N 0.312 121.528 121.223 -0.013 0.000 2.042 232 L HA -0.237 4.104 4.340 0.001 0.000 0.210 232 L C 2.527 179.404 176.870 0.011 0.000 1.076 232 L CA 1.318 56.215 54.840 0.095 0.000 0.749 232 L CB -0.638 41.563 42.059 0.236 0.000 0.893 232 L HN 0.276 nan 8.230 nan 0.000 0.432 233 L N -0.771 120.434 121.223 -0.030 0.000 2.083 233 L HA -0.172 4.168 4.340 0.001 0.000 0.209 233 L C 2.753 179.600 176.870 -0.038 0.000 1.083 233 L CA 0.924 55.743 54.840 -0.034 0.000 0.752 233 L CB -0.537 41.486 42.059 -0.061 0.000 0.899 233 L HN 0.308 nan 8.230 nan 0.000 0.433 234 E N 0.169 120.344 120.200 -0.042 0.000 2.072 234 E HA -0.176 4.174 4.350 0.001 0.000 0.191 234 E C 2.275 178.889 176.600 0.024 0.000 0.985 234 E CA 1.232 57.642 56.400 0.017 0.000 0.801 234 E CB -0.045 29.650 29.700 -0.008 0.000 0.750 234 E HN 0.482 nan 8.360 nan 0.000 0.452 235 M N -0.665 118.891 119.600 -0.073 0.000 2.175 235 M HA -0.082 4.399 4.480 0.001 0.000 0.264 235 M C 2.322 178.339 176.300 -0.472 0.000 1.063 235 M CA 1.520 56.737 55.300 -0.140 0.000 1.119 235 M CB -0.532 31.943 32.600 -0.208 0.000 1.377 235 M HN 0.086 nan 8.290 nan 0.000 0.415 236 G N 0.120 108.536 108.800 -0.639 0.000 2.440 236 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 236 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 236 G C 1.358 176.208 174.900 -0.084 0.000 1.154 236 G CA 1.110 45.891 45.100 -0.532 0.000 0.767 236 G HN 0.550 nan 8.290 nan 0.000 0.552 237 E N -0.524 119.669 120.200 -0.012 0.000 2.051 237 E HA -0.142 4.208 4.350 0.001 0.000 0.192 237 E C 2.091 178.737 176.600 0.076 0.000 0.991 237 E CA 0.883 57.321 56.400 0.064 0.000 0.799 237 E CB -0.272 29.502 29.700 0.123 0.000 0.748 237 E HN 0.397 nan 8.360 nan 0.000 0.449 238 F N 0.748 120.723 119.950 0.040 0.000 2.102 238 F HA -0.186 4.341 4.527 0.001 0.000 0.298 238 F C 1.916 177.694 175.800 -0.038 0.000 1.105 238 F CA 1.507 59.537 58.000 0.049 0.000 1.239 238 F CB -0.679 38.290 39.000 -0.052 0.000 0.991 238 F HN 0.132 nan 8.300 nan 0.000 0.474 239 F N 1.574 121.219 119.950 -0.508 0.000 2.091 239 F HA -0.277 4.250 4.527 0.001 0.000 0.299 239 F C 2.507 178.096 175.800 -0.352 0.000 1.103 239 F CA 2.417 60.141 58.000 -0.461 0.000 1.228 239 F CB -1.029 37.852 39.000 -0.199 0.000 0.984 239 F HN 0.173 nan 8.300 nan 0.000 0.477 240 Q N 0.642 120.241 119.800 -0.335 0.000 2.172 240 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 240 Q C 2.078 177.908 176.000 -0.283 0.000 0.964 240 Q CA 1.933 57.536 55.803 -0.334 0.000 0.855 240 Q CB -0.463 28.230 28.738 -0.075 0.000 0.918 240 Q HN 0.660 nan 8.270 nan 0.000 0.444 241 I N 0.091 120.472 120.570 -0.316 0.000 2.202 241 I HA -0.274 3.897 4.170 0.001 0.000 0.242 241 I C 2.514 178.316 176.117 -0.525 0.000 1.091 241 I CA 1.509 62.543 61.300 -0.443 0.000 1.368 241 I CB -0.358 37.180 38.000 -0.770 0.000 1.058 241 I HN 0.399 nan 8.210 nan 0.000 0.410 242 Q N 0.999 120.429 119.800 -0.617 0.000 2.124 242 Q HA -0.302 4.039 4.340 0.001 0.000 0.202 242 Q C 1.726 177.476 176.000 -0.417 0.000 0.977 242 Q CA 2.296 57.815 55.803 -0.475 0.000 0.850 242 Q CB -0.146 28.227 28.738 -0.607 0.000 0.901 242 Q HN 0.445 nan 8.270 nan 0.000 0.429 243 D N 0.270 120.367 120.400 -0.506 0.000 2.117 243 D HA -0.179 4.462 4.640 0.001 0.000 0.197 243 D C 1.220 177.367 176.300 -0.256 0.000 0.987 243 D CA 1.645 55.392 54.000 -0.422 0.000 0.829 243 D CB -0.050 40.380 40.800 -0.617 0.000 0.961 243 D HN 0.343 nan 8.370 nan 0.000 0.460 244 D N -0.951 119.325 120.400 -0.207 0.000 2.117 244 D HA -0.174 4.467 4.640 0.001 0.000 0.198 244 D C 1.695 177.930 176.300 -0.107 0.000 0.982 244 D CA 0.726 54.671 54.000 -0.091 0.000 0.828 244 D CB -0.595 40.224 40.800 0.032 0.000 0.967 244 D HN 0.369 nan 8.370 nan 0.000 0.464 245 Y N 1.429 121.536 120.300 -0.322 0.000 2.145 245 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 245 Y C 2.134 177.907 175.900 -0.211 0.000 1.145 245 Y CA 1.350 59.237 58.100 -0.355 0.000 1.148 245 Y CB -0.404 37.356 38.460 -1.167 0.000 0.981 245 Y HN -0.104 nan 8.280 nan 0.000 0.507 246 L N 0.286 121.369 121.223 -0.233 0.000 2.265 246 L HA -0.207 4.134 4.340 0.001 0.000 0.215 246 L C 2.278 179.030 176.870 -0.197 0.000 1.117 246 L CA 1.477 56.209 54.840 -0.181 0.000 0.782 246 L CB -0.622 41.390 42.059 -0.078 0.000 0.914 246 L HN 0.384 nan 8.230 nan 0.000 0.441 247 D N 0.238 120.522 120.400 -0.194 0.000 2.218 247 D HA -0.193 4.448 4.640 0.001 0.000 0.204 247 D C 1.898 178.075 176.300 -0.205 0.000 0.976 247 D CA 1.137 55.042 54.000 -0.159 0.000 0.853 247 D CB 0.501 41.230 40.800 -0.119 0.000 0.939 247 D HN 0.262 nan 8.370 nan 0.000 0.481 248 L N -1.291 119.734 121.223 -0.330 0.000 2.541 248 L HA 0.200 4.541 4.340 0.001 0.000 0.187 248 L C 1.344 177.854 176.870 -0.600 0.000 1.098 248 L CA 0.782 55.328 54.840 -0.491 0.000 0.846 248 L CB -0.628 41.026 42.059 -0.675 0.000 1.151 248 L HN -0.207 nan 8.230 nan 0.000 0.492 249 F N 0.859 120.550 119.950 -0.431 0.000 2.797 249 F HA 0.399 4.927 4.527 0.001 0.000 0.302 249 F C 1.601 177.229 175.800 -0.286 0.000 1.130 249 F CA 0.017 57.766 58.000 -0.420 0.000 1.387 249 F CB -1.031 37.508 39.000 -0.769 0.000 1.107 249 F HN 0.137 nan 8.300 nan 0.000 0.577 250 G N -0.226 108.487 108.800 -0.144 0.000 2.634 250 G HA2 0.190 4.150 3.960 0.001 0.000 0.255 250 G HA3 0.190 4.150 3.960 0.001 0.000 0.255 250 G C -1.232 173.659 174.900 -0.016 0.000 1.205 250 G CA -0.321 44.754 45.100 -0.042 0.000 0.884 250 G HN 0.132 nan 8.290 nan 0.000 0.549 251 D N 0.030 120.438 120.400 0.013 0.000 2.392 251 D HA 0.394 5.034 4.640 0.001 0.000 0.228 251 D C -1.504 174.798 176.300 0.003 0.000 1.074 251 D CA -2.046 51.963 54.000 0.014 0.000 0.838 251 D CB 1.896 42.716 40.800 0.033 0.000 1.067 251 D HN -0.051 nan 8.370 nan 0.000 0.511 252 P HA -0.162 nan 4.420 nan 0.000 0.217 252 P C 1.024 178.325 177.300 0.001 0.000 1.148 252 P CA 0.990 64.084 63.100 -0.009 0.000 0.834 252 P CB 0.294 31.986 31.700 -0.013 0.000 0.783 253 S N -1.123 114.582 115.700 0.007 0.000 2.368 253 S HA -0.094 4.377 4.470 0.001 0.000 0.225 253 S C 1.933 176.541 174.600 0.015 0.000 1.030 253 S CA 1.242 59.448 58.200 0.011 0.000 0.999 253 S CB -0.999 62.210 63.200 0.014 0.000 0.844 253 S HN 0.000 nan 8.310 nan 0.000 0.459 254 V N 2.054 121.979 119.914 0.019 0.000 2.331 254 V HA -0.120 4.000 4.120 0.001 0.000 0.242 254 V C 2.924 179.030 176.094 0.021 0.000 1.034 254 V CA 1.922 64.236 62.300 0.025 0.000 1.027 254 V CB -1.489 30.355 31.823 0.035 0.000 0.667 254 V HN 0.718 nan 8.190 nan 0.000 0.457 255 T N -1.266 113.298 114.554 0.015 0.000 2.674 255 T HA 0.018 4.368 4.350 0.001 0.000 0.265 255 T C 1.595 176.298 174.700 0.006 0.000 1.039 255 T CA 1.541 63.646 62.100 0.008 0.000 1.150 255 T CB -0.558 68.305 68.868 -0.008 0.000 0.864 255 T HN 1.328 nan 8.240 nan 0.000 0.427 256 G N 2.071 110.872 108.800 0.002 0.000 2.164 256 G HA2 -0.091 3.870 3.960 0.001 0.000 0.212 256 G HA3 -0.091 3.870 3.960 0.001 0.000 0.212 256 G C -0.184 174.714 174.900 -0.004 0.000 1.031 256 G CA 0.049 45.150 45.100 0.001 0.000 0.730 256 G HN 1.060 nan 8.290 nan 0.000 0.501 257 K N -1.294 119.100 120.400 -0.009 0.000 2.703 257 K HA 0.598 4.918 4.320 0.001 0.000 0.285 257 K C -0.958 175.628 176.600 -0.024 0.000 1.014 257 K CA -1.294 54.985 56.287 -0.013 0.000 0.858 257 K CB 0.999 33.493 32.500 -0.011 0.000 1.467 257 K HN 0.185 nan 8.250 nan 0.000 0.383 258 I N 1.245 121.799 120.570 -0.026 0.000 2.437 258 I HA 0.398 4.569 4.170 0.001 0.000 0.298 258 I C 0.647 176.736 176.117 -0.046 0.000 0.984 258 I CA -0.771 60.506 61.300 -0.039 0.000 1.214 258 I CB 1.827 39.807 38.000 -0.033 0.000 1.365 258 I HN 0.796 nan 8.210 nan 0.000 0.469 259 G N 1.837 110.596 108.800 -0.068 0.000 2.448 259 G HA2 0.495 4.456 3.960 0.001 0.000 0.285 259 G HA3 0.495 4.456 3.960 0.001 0.000 0.285 259 G C 0.242 175.102 174.900 -0.068 0.000 1.176 259 G CA -0.181 44.875 45.100 -0.073 0.000 0.852 259 G HN 0.725 nan 8.290 nan 0.000 0.530 260 T N -2.096 112.423 114.554 -0.058 0.000 3.567 260 T HA 0.153 4.504 4.350 0.001 0.000 0.314 260 T C 0.443 175.103 174.700 -0.066 0.000 0.942 260 T CA -0.151 61.913 62.100 -0.061 0.000 0.997 260 T CB 0.440 69.280 68.868 -0.047 0.000 1.205 260 T HN 0.274 nan 8.240 nan 0.000 0.518 261 D N 2.014 122.383 120.400 -0.050 0.000 2.149 261 D HA -0.024 4.617 4.640 0.001 0.000 0.198 261 D C 1.853 178.088 176.300 -0.109 0.000 0.990 261 D CA 1.048 55.027 54.000 -0.034 0.000 0.839 261 D CB -0.018 40.796 40.800 0.023 0.000 0.948 261 D HN 0.517 nan 8.370 nan 0.000 0.460 262 I N 0.444 120.943 120.570 -0.118 0.000 2.252 262 I HA -0.268 3.902 4.170 0.001 0.000 0.245 262 I C 2.108 177.953 176.117 -0.452 0.000 1.102 262 I CA 1.015 62.118 61.300 -0.328 0.000 1.385 262 I CB -0.206 37.759 38.000 -0.059 0.000 1.064 262 I HN -0.108 nan 8.210 nan 0.000 0.414 263 Q N 0.554 120.218 119.800 -0.228 0.000 2.291 263 Q HA -0.143 4.197 4.340 0.001 0.000 0.205 263 Q C 0.978 176.882 176.000 -0.161 0.000 0.970 263 Q CA 1.023 56.723 55.803 -0.172 0.000 0.876 263 Q CB -0.097 28.580 28.738 -0.101 0.000 0.935 263 Q HN 0.452 nan 8.270 nan 0.000 0.455 264 D N -0.550 119.755 120.400 -0.158 0.000 2.340 264 D HA 0.023 4.664 4.640 0.001 0.000 0.217 264 D C -0.211 176.036 176.300 -0.089 0.000 1.081 264 D CA 0.004 53.948 54.000 -0.093 0.000 0.842 264 D CB -0.053 40.719 40.800 -0.045 0.000 0.934 264 D HN 0.147 nan 8.370 nan 0.000 0.511 265 N N 1.379 119.938 118.700 -0.235 0.000 2.721 265 N HA -0.186 4.554 4.740 0.001 0.000 0.249 265 N C -0.652 174.983 175.510 0.209 0.000 1.072 265 N CA 0.482 53.463 53.050 -0.114 0.000 0.710 265 N CB -0.578 37.941 38.487 0.053 0.000 0.993 265 N HN 0.011 nan 8.380 nan 0.000 0.547 266 K N -0.011 120.437 120.400 0.079 0.000 2.355 266 K HA 0.110 4.430 4.320 0.001 0.000 0.270 266 K C 0.546 177.153 176.600 0.011 0.000 1.003 266 K CA -0.207 56.136 56.287 0.093 0.000 0.957 266 K CB 0.735 33.262 32.500 0.044 0.000 0.939 266 K HN 0.342 nan 8.250 nan 0.000 0.482 267 C N 3.406 122.523 119.300 -0.304 0.000 3.089 267 C HA 0.104 4.564 4.460 0.001 0.000 0.548 267 C C 1.056 175.935 174.990 -0.184 0.000 1.205 267 C CA -0.251 58.263 59.018 -0.840 0.000 1.398 267 C CB -1.966 25.321 27.740 -0.755 0.000 1.764 267 C HN 0.664 nan 8.230 nan 0.000 0.638 268 S N 0.785 116.452 115.700 -0.056 0.000 2.584 268 S HA 0.048 4.519 4.470 0.001 0.000 0.270 268 S C 0.715 175.217 174.600 -0.164 0.000 1.346 268 S CA -0.229 58.007 58.200 0.059 0.000 1.018 268 S CB 0.312 63.570 63.200 0.097 0.000 0.899 268 S HN 0.879 nan 8.310 nan 0.000 0.542 269 W N 4.084 125.092 121.300 -0.488 0.000 2.363 269 W HA -0.076 4.585 4.660 0.001 0.000 0.296 269 W C 1.508 177.736 176.519 -0.486 0.000 1.212 269 W CA 1.166 57.990 57.345 -0.868 0.000 1.260 269 W CB -0.360 28.700 29.460 -0.666 0.000 1.131 269 W HN 0.713 nan 8.180 nan 0.000 0.530 270 L N -0.419 120.675 121.223 -0.215 0.000 1.994 270 L HA -0.250 4.091 4.340 0.001 0.000 0.208 270 L C 2.499 179.024 176.870 -0.576 0.000 1.071 270 L CA 1.568 56.110 54.840 -0.497 0.000 0.745 270 L CB -1.612 40.173 42.059 -0.456 0.000 0.892 270 L HN -0.071 nan 8.230 nan 0.000 0.431 271 V N -0.438 119.312 119.914 -0.274 0.000 2.469 271 V HA -0.221 3.899 4.120 0.001 0.000 0.251 271 V C 2.361 178.324 176.094 -0.219 0.000 1.064 271 V CA 1.594 63.798 62.300 -0.160 0.000 1.066 271 V CB 0.177 31.873 31.823 -0.213 0.000 0.667 271 V HN 0.227 nan 8.190 nan 0.000 0.461 272 V N -0.173 119.532 119.914 -0.347 0.000 2.358 272 V HA -0.216 3.905 4.120 0.001 0.000 0.246 272 V C 2.621 178.468 176.094 -0.412 0.000 1.047 272 V CA 2.030 64.126 62.300 -0.340 0.000 1.035 272 V CB -0.691 30.861 31.823 -0.452 0.000 0.658 272 V HN 0.523 nan 8.190 nan 0.000 0.452 273 Q N -0.921 118.484 119.800 -0.657 0.000 2.079 273 Q HA -0.185 4.155 4.340 0.001 0.000 0.200 273 Q C 2.459 178.254 176.000 -0.341 0.000 0.974 273 Q CA 1.939 57.364 55.803 -0.630 0.000 0.840 273 Q CB -1.228 26.896 28.738 -1.025 0.000 0.898 273 Q HN 0.722 nan 8.270 nan 0.000 0.430 274 C N 0.471 119.614 119.300 -0.262 0.000 2.425 274 C HA -0.073 4.388 4.460 0.001 0.000 0.277 274 C C 2.693 177.653 174.990 -0.050 0.000 1.280 274 C CA 0.417 59.405 59.018 -0.050 0.000 1.744 274 C CB -1.102 26.759 27.740 0.201 0.000 1.989 274 C HN 0.464 nan 8.230 nan 0.000 0.491 275 L N 0.297 121.468 121.223 -0.087 0.000 2.131 275 L HA -0.163 4.178 4.340 0.001 0.000 0.210 275 L C 2.844 179.643 176.870 -0.118 0.000 1.092 275 L CA 1.614 56.400 54.840 -0.090 0.000 0.759 275 L CB -0.680 41.326 42.059 -0.088 0.000 0.903 275 L HN 0.491 nan 8.230 nan 0.000 0.435 276 Q N -0.143 119.580 119.800 -0.129 0.000 2.269 276 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 276 Q C 0.889 176.836 176.000 -0.088 0.000 0.946 276 Q CA 0.682 56.417 55.803 -0.114 0.000 0.877 276 Q CB 0.215 28.878 28.738 -0.126 0.000 0.963 276 Q HN 0.421 nan 8.270 nan 0.000 0.472 277 R N 0.440 120.890 120.500 -0.083 0.000 3.311 277 R HA 0.452 4.792 4.340 0.001 0.000 0.332 277 R C -0.978 175.310 176.300 -0.021 0.000 1.317 277 R CA -0.237 55.833 56.100 -0.050 0.000 1.192 277 R CB 1.074 31.342 30.300 -0.054 0.000 1.454 277 R HN -0.030 nan 8.270 nan 0.000 0.605 278 A N 0.392 123.199 122.820 -0.022 0.000 2.427 278 A HA 0.438 4.758 4.320 0.001 0.000 0.298 278 A C 0.022 177.610 177.584 0.007 0.000 1.036 278 A CA -0.773 51.269 52.037 0.009 0.000 0.701 278 A CB 1.115 20.137 19.000 0.037 0.000 1.250 278 A HN 0.259 nan 8.150 nan 0.000 0.412 279 T N 0.617 115.185 114.554 0.024 0.000 2.882 279 T HA 0.457 4.807 4.350 0.001 0.000 0.287 279 T C -1.802 172.933 174.700 0.058 0.000 1.014 279 T CA -1.337 60.778 62.100 0.024 0.000 1.049 279 T CB 0.637 69.517 68.868 0.020 0.000 1.001 279 T HN 0.249 nan 8.240 nan 0.000 0.525 280 P HA -0.239 nan 4.420 nan 0.000 0.218 280 P C 1.413 178.774 177.300 0.102 0.000 1.152 280 P CA 1.773 64.932 63.100 0.098 0.000 0.857 280 P CB -0.017 31.718 31.700 0.058 0.000 0.787 281 E N -0.542 119.693 120.200 0.058 0.000 2.112 281 E HA -0.173 4.178 4.350 0.001 0.000 0.190 281 E C 1.971 178.592 176.600 0.035 0.000 0.979 281 E CA 0.715 57.135 56.400 0.034 0.000 0.814 281 E CB -0.981 28.731 29.700 0.019 0.000 0.762 281 E HN 0.283 nan 8.360 nan 0.000 0.460 282 Q N -0.265 119.567 119.800 0.053 0.000 2.119 282 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 282 Q C 1.903 177.955 176.000 0.086 0.000 0.972 282 Q CA 1.373 57.207 55.803 0.051 0.000 0.847 282 Q CB -0.320 28.449 28.738 0.052 0.000 0.903 282 Q HN 0.357 nan 8.270 nan 0.000 0.433 283 Y N 1.846 122.130 120.300 -0.026 0.000 2.165 283 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 283 Y C 2.149 178.028 175.900 -0.034 0.000 1.155 283 Y CA 1.786 59.866 58.100 -0.034 0.000 1.164 283 Y CB -0.238 38.202 38.460 -0.033 0.000 0.978 283 Y HN 0.027 nan 8.280 nan 0.000 0.513 284 Q N 0.309 119.996 119.800 -0.189 0.000 2.170 284 Q HA -0.110 4.231 4.340 0.001 0.000 0.203 284 Q C 2.227 178.118 176.000 -0.181 0.000 0.976 284 Q CA 1.945 57.583 55.803 -0.276 0.000 0.858 284 Q CB -0.441 28.214 28.738 -0.139 0.000 0.907 284 Q HN 0.681 nan 8.270 nan 0.000 0.433 285 I N -0.724 119.787 120.570 -0.097 0.000 2.252 285 I HA -0.241 3.930 4.170 0.001 0.000 0.245 285 I C 1.888 177.959 176.117 -0.075 0.000 1.102 285 I CA 0.686 61.944 61.300 -0.069 0.000 1.385 285 I CB -0.235 37.742 38.000 -0.039 0.000 1.064 285 I HN 0.221 nan 8.210 nan 0.000 0.414 286 L N 0.966 122.145 121.223 -0.073 0.000 2.131 286 L HA -0.063 4.278 4.340 0.001 0.000 0.206 286 L C 2.214 179.045 176.870 -0.066 0.000 1.087 286 L CA 1.688 56.495 54.840 -0.055 0.000 0.767 286 L CB -0.567 41.476 42.059 -0.027 0.000 0.917 286 L HN 0.023 nan 8.230 nan 0.000 0.441 287 K N -0.121 120.156 120.400 -0.205 0.000 2.574 287 K HA -0.073 4.248 4.320 0.001 0.000 0.193 287 K C 0.179 176.687 176.600 -0.154 0.000 1.035 287 K CA 0.907 57.033 56.287 -0.268 0.000 0.982 287 K CB 0.097 32.201 32.500 -0.660 0.000 0.795 287 K HN 0.470 nan 8.250 nan 0.000 0.491 288 E N -0.744 119.393 120.200 -0.105 0.000 3.191 288 E HA 0.144 4.495 4.350 0.001 0.000 0.192 288 E C -0.398 176.181 176.600 -0.036 0.000 0.972 288 E CA -0.177 56.181 56.400 -0.070 0.000 1.266 288 E CB 0.716 30.366 29.700 -0.084 0.000 1.076 288 E HN 0.145 nan 8.360 nan 0.000 0.462 289 N N -0.478 118.222 118.700 -0.000 0.000 1.862 289 N HA -0.038 4.702 4.740 0.001 0.000 0.235 289 N C -0.972 174.580 175.510 0.069 0.000 1.398 289 N CA -0.032 53.025 53.050 0.011 0.000 0.779 289 N CB 0.668 39.147 38.487 -0.014 0.000 1.086 289 N HN 0.068 nan 8.380 nan 0.000 0.490 290 Y N 2.281 122.554 120.300 -0.045 0.000 2.531 290 Y HA 0.428 4.979 4.550 0.001 0.000 0.347 290 Y C 0.931 176.835 175.900 0.007 0.000 1.024 290 Y CA 0.754 58.851 58.100 -0.006 0.000 1.306 290 Y CB 0.078 38.562 38.460 0.039 0.000 1.149 290 Y HN 0.298 nan 8.280 nan 0.000 0.527 291 G N 4.759 113.405 108.800 -0.256 0.000 2.919 291 G HA2 -0.088 3.872 3.960 0.001 0.000 0.225 291 G HA3 -0.088 3.872 3.960 0.001 0.000 0.225 291 G C -1.018 173.822 174.900 -0.100 0.000 1.117 291 G CA -0.729 44.255 45.100 -0.194 0.000 1.033 291 G HN 0.489 nan 8.290 nan 0.000 0.532 292 Q N -0.702 119.039 119.800 -0.099 0.000 2.345 292 Q HA 0.396 4.736 4.340 0.001 0.000 0.275 292 Q C 0.880 176.843 176.000 -0.062 0.000 1.063 292 Q CA -0.672 55.093 55.803 -0.063 0.000 0.819 292 Q CB 1.783 30.492 28.738 -0.048 0.000 1.356 292 Q HN 0.485 nan 8.270 nan 0.000 0.418 293 K N -0.454 119.918 120.400 -0.047 0.000 2.366 293 K HA 0.053 4.373 4.320 0.001 0.000 0.198 293 K C -0.061 176.516 176.600 -0.038 0.000 1.044 293 K CA 0.758 57.020 56.287 -0.041 0.000 0.973 293 K CB 0.189 32.670 32.500 -0.031 0.000 0.767 293 K HN 0.290 nan 8.250 nan 0.000 0.475 294 E N 1.162 121.341 120.200 -0.036 0.000 2.383 294 E HA 0.081 4.431 4.350 0.001 0.000 0.257 294 E C 0.782 177.360 176.600 -0.036 0.000 1.079 294 E CA 0.382 56.763 56.400 -0.032 0.000 0.934 294 E CB 0.854 30.536 29.700 -0.030 0.000 0.978 294 E HN 0.381 nan 8.360 nan 0.000 0.462 295 A N 4.168 126.968 122.820 -0.033 0.000 2.076 295 A HA -0.282 4.038 4.320 0.001 0.000 0.220 295 A C 1.979 179.542 177.584 -0.035 0.000 1.160 295 A CA 1.758 53.773 52.037 -0.036 0.000 0.653 295 A CB -0.319 18.663 19.000 -0.030 0.000 0.801 295 A HN 0.761 nan 8.150 nan 0.000 0.455 296 E N 0.175 120.357 120.200 -0.031 0.000 2.072 296 E HA -0.170 4.181 4.350 0.001 0.000 0.190 296 E C 1.724 178.303 176.600 -0.034 0.000 0.982 296 E CA 1.209 57.592 56.400 -0.029 0.000 0.803 296 E CB -0.155 29.531 29.700 -0.024 0.000 0.755 296 E HN 0.626 nan 8.360 nan 0.000 0.453 297 K N 0.235 120.613 120.400 -0.037 0.000 2.288 297 K HA -0.022 4.299 4.320 0.001 0.000 0.201 297 K C 2.083 178.653 176.600 -0.050 0.000 1.048 297 K CA 0.831 57.094 56.287 -0.040 0.000 0.956 297 K CB 0.327 32.804 32.500 -0.037 0.000 0.746 297 K HN 0.039 nan 8.250 nan 0.000 0.461 298 V N 1.206 121.087 119.914 -0.055 0.000 2.302 298 V HA -0.148 3.972 4.120 0.001 0.000 0.243 298 V C 2.310 178.357 176.094 -0.077 0.000 1.036 298 V CA 1.899 64.158 62.300 -0.068 0.000 1.020 298 V CB -0.555 31.226 31.823 -0.069 0.000 0.657 298 V HN 0.292 nan 8.190 nan 0.000 0.453 299 A N 0.424 123.206 122.820 -0.062 0.000 2.024 299 A HA -0.261 4.060 4.320 0.001 0.000 0.220 299 A C 2.269 179.819 177.584 -0.056 0.000 1.164 299 A CA 2.141 54.144 52.037 -0.055 0.000 0.643 299 A CB -0.528 18.450 19.000 -0.037 0.000 0.806 299 A HN 0.450 nan 8.150 nan 0.000 0.451 300 R N -0.115 120.350 120.500 -0.058 0.000 2.092 300 R HA -0.045 4.296 4.340 0.001 0.000 0.231 300 R C 1.764 178.005 176.300 -0.099 0.000 1.119 300 R CA 1.971 58.036 56.100 -0.059 0.000 0.970 300 R CB -1.007 29.262 30.300 -0.051 0.000 0.864 300 R HN 0.263 nan 8.270 nan 0.000 0.440 301 V N 1.163 120.993 119.914 -0.141 0.000 2.270 301 V HA -0.217 3.904 4.120 0.001 0.000 0.245 301 V C 2.369 178.214 176.094 -0.414 0.000 1.043 301 V CA 2.183 64.312 62.300 -0.285 0.000 1.014 301 V CB -0.614 31.065 31.823 -0.240 0.000 0.645 301 V HN 0.414 nan 8.190 nan 0.000 0.447 302 K N 0.402 120.660 120.400 -0.236 0.000 2.160 302 K HA -0.226 4.095 4.320 0.001 0.000 0.206 302 K C 2.071 178.707 176.600 0.061 0.000 1.047 302 K CA 1.608 57.845 56.287 -0.085 0.000 0.930 302 K CB -0.291 32.151 32.500 -0.098 0.000 0.720 302 K HN 0.450 nan 8.250 nan 0.000 0.450 303 A N 1.170 123.986 122.820 -0.006 0.000 1.873 303 A HA -0.127 4.194 4.320 0.001 0.000 0.215 303 A C 1.998 179.615 177.584 0.055 0.000 1.186 303 A CA 1.244 53.306 52.037 0.042 0.000 0.616 303 A CB -0.620 18.384 19.000 0.006 0.000 0.823 303 A HN 0.386 nan 8.150 nan 0.000 0.442 304 L N -1.436 119.774 121.223 -0.023 0.000 2.191 304 L HA -0.125 4.216 4.340 0.001 0.000 0.212 304 L C 2.099 179.056 176.870 0.145 0.000 1.103 304 L CA 1.682 56.526 54.840 0.007 0.000 0.769 304 L CB -0.822 41.193 42.059 -0.073 0.000 0.908 304 L HN 0.447 nan 8.230 nan 0.000 0.438 305 Y N 0.446 120.817 120.300 0.119 0.000 2.153 305 Y HA -0.115 4.435 4.550 0.001 0.000 0.289 305 Y C 2.559 178.557 175.900 0.163 0.000 1.127 305 Y CA 1.293 59.498 58.100 0.175 0.000 1.131 305 Y CB -0.826 37.843 38.460 0.349 0.000 0.995 305 Y HN 0.343 nan 8.280 nan 0.000 0.505 306 E N 0.075 120.499 120.200 0.373 0.000 2.058 306 E HA -0.265 4.085 4.350 0.001 0.000 0.194 306 E C 2.105 178.779 176.600 0.124 0.000 0.997 306 E CA 1.335 57.856 56.400 0.202 0.000 0.801 306 E CB -0.243 29.583 29.700 0.210 0.000 0.746 306 E HN 0.544 nan 8.360 nan 0.000 0.450 307 E N 1.110 121.382 120.200 0.120 0.000 2.130 307 E HA -0.202 4.148 4.350 0.001 0.000 0.196 307 E C 1.782 178.425 176.600 0.071 0.000 0.998 307 E CA 0.851 57.298 56.400 0.079 0.000 0.806 307 E CB -0.031 29.708 29.700 0.066 0.000 0.738 307 E HN 0.244 nan 8.360 nan 0.000 0.459 308 L N 0.996 122.275 121.223 0.093 0.000 2.627 308 L HA -0.000 4.340 4.340 0.001 0.000 0.233 308 L C 0.001 176.901 176.870 0.049 0.000 1.144 308 L CA 0.111 54.992 54.840 0.068 0.000 0.892 308 L CB -0.139 41.968 42.059 0.081 0.000 1.039 308 L HN 0.120 nan 8.230 nan 0.000 0.442 309 D N 0.127 120.558 120.400 0.052 0.000 2.737 309 D HA -0.232 4.408 4.640 0.001 0.000 0.233 309 D C 1.343 177.657 176.300 0.023 0.000 1.155 309 D CA 0.533 54.550 54.000 0.028 0.000 0.667 309 D CB -0.884 39.931 40.800 0.025 0.000 1.060 309 D HN 0.389 nan 8.370 nan 0.000 0.427 310 L N -0.897 120.339 121.223 0.023 0.000 2.079 310 L HA -0.154 4.187 4.340 0.001 0.000 0.210 310 L C -0.414 176.521 176.870 0.108 0.000 1.081 310 L CA 1.511 56.369 54.840 0.031 0.000 0.752 310 L CB -1.430 40.616 42.059 -0.022 0.000 0.896 310 L HN 0.139 nan 8.230 nan 0.000 0.433 311 P HA -0.177 nan 4.420 nan 0.000 0.216 311 P C 1.520 178.858 177.300 0.065 0.000 1.150 311 P CA 1.791 64.916 63.100 0.041 0.000 0.837 311 P CB 0.029 31.624 31.700 -0.175 0.000 0.786 312 A N -0.686 122.158 122.820 0.039 0.000 1.873 312 A HA -0.148 4.172 4.320 0.001 0.000 0.215 312 A C 2.306 179.929 177.584 0.064 0.000 1.186 312 A CA 1.738 53.795 52.037 0.033 0.000 0.616 312 A CB -1.701 17.313 19.000 0.023 0.000 0.823 312 A HN 0.010 nan 8.150 nan 0.000 0.442 313 V N -0.927 119.057 119.914 0.117 0.000 2.332 313 V HA -0.273 3.847 4.120 0.001 0.000 0.248 313 V C 2.309 178.581 176.094 0.298 0.000 1.055 313 V CA 2.254 64.666 62.300 0.187 0.000 1.038 313 V CB -1.035 30.897 31.823 0.182 0.000 0.651 313 V HN 0.640 nan 8.190 nan 0.000 0.450 314 F N 0.621 120.687 119.950 0.194 0.000 2.102 314 F HA -0.185 4.342 4.527 0.001 0.000 0.298 314 F C 2.066 177.827 175.800 -0.066 0.000 1.105 314 F CA 1.859 59.858 58.000 -0.001 0.000 1.239 314 F CB -0.449 38.294 39.000 -0.428 0.000 0.991 314 F HN 0.127 nan 8.300 nan 0.000 0.474 315 L N 0.644 121.695 121.223 -0.287 0.000 2.042 315 L HA -0.211 4.129 4.340 0.001 0.000 0.210 315 L C 2.455 179.181 176.870 -0.241 0.000 1.076 315 L CA 2.245 56.892 54.840 -0.322 0.000 0.749 315 L CB -1.141 40.842 42.059 -0.127 0.000 0.893 315 L HN 0.342 nan 8.230 nan 0.000 0.432 316 Q N -1.388 118.348 119.800 -0.106 0.000 2.084 316 Q HA -0.292 4.049 4.340 0.001 0.000 0.202 316 Q C 2.203 178.157 176.000 -0.078 0.000 0.978 316 Q CA 2.302 58.069 55.803 -0.061 0.000 0.844 316 Q CB -0.738 28.007 28.738 0.012 0.000 0.898 316 Q HN 0.684 nan 8.270 nan 0.000 0.426 317 Y N 0.667 120.887 120.300 -0.134 0.000 2.224 317 Y HA -0.173 4.377 4.550 0.001 0.000 0.289 317 Y C 2.077 177.864 175.900 -0.189 0.000 1.146 317 Y CA 2.147 60.182 58.100 -0.109 0.000 1.182 317 Y CB -0.211 38.222 38.460 -0.045 0.000 0.983 317 Y HN 0.344 nan 8.280 nan 0.000 0.524 318 E N 0.207 120.112 120.200 -0.493 0.000 2.058 318 E HA -0.252 4.099 4.350 0.001 0.000 0.194 318 E C 1.941 178.329 176.600 -0.353 0.000 0.997 318 E CA 1.878 57.989 56.400 -0.482 0.000 0.801 318 E CB -0.124 29.241 29.700 -0.558 0.000 0.746 318 E HN 0.725 nan 8.360 nan 0.000 0.450 319 E N 0.332 120.369 120.200 -0.272 0.000 2.051 319 E HA -0.193 4.158 4.350 0.001 0.000 0.192 319 E C 1.899 178.410 176.600 -0.148 0.000 0.991 319 E CA 1.298 57.594 56.400 -0.173 0.000 0.799 319 E CB -0.085 29.530 29.700 -0.140 0.000 0.748 319 E HN 0.322 nan 8.360 nan 0.000 0.449 320 D N 0.342 120.626 120.400 -0.194 0.000 2.178 320 D HA -0.118 4.522 4.640 0.001 0.000 0.201 320 D C 1.995 178.175 176.300 -0.201 0.000 0.980 320 D CA 0.866 54.767 54.000 -0.166 0.000 0.842 320 D CB -0.314 40.397 40.800 -0.148 0.000 0.948 320 D HN -0.003 nan 8.370 nan 0.000 0.472 321 S N -0.664 114.815 115.700 -0.369 0.000 2.368 321 S HA -0.204 4.267 4.470 0.001 0.000 0.224 321 S C 2.004 176.499 174.600 -0.174 0.000 1.029 321 S CA 0.595 58.596 58.200 -0.332 0.000 0.988 321 S CB -0.396 62.421 63.200 -0.638 0.000 0.838 321 S HN 0.291 nan 8.310 nan 0.000 0.462 322 Y N 1.945 122.048 120.300 -0.327 0.000 2.274 322 Y HA -0.049 4.502 4.550 0.001 0.000 0.290 322 Y C 2.566 178.252 175.900 -0.357 0.000 1.145 322 Y CA 1.731 59.534 58.100 -0.494 0.000 1.203 322 Y CB -0.543 37.665 38.460 -0.420 0.000 0.984 322 Y HN 0.283 nan 8.280 nan 0.000 0.533 323 S N -1.127 114.487 115.700 -0.144 0.000 2.355 323 S HA -0.213 4.258 4.470 0.001 0.000 0.222 323 S C 1.760 176.265 174.600 -0.158 0.000 1.031 323 S CA 1.361 59.473 58.200 -0.146 0.000 0.993 323 S CB -0.604 62.560 63.200 -0.060 0.000 0.859 323 S HN 0.689 nan 8.310 nan 0.000 0.453 324 H N 1.689 120.636 119.070 -0.205 0.000 2.319 324 H HA 0.022 4.579 4.556 0.001 0.000 0.299 324 H C 1.985 177.192 175.328 -0.202 0.000 1.092 324 H CA 1.677 57.626 56.048 -0.164 0.000 1.302 324 H CB -0.521 29.168 29.762 -0.121 0.000 1.373 324 H HN 0.277 nan 8.280 nan 0.000 0.497 325 I N -0.218 120.130 120.570 -0.371 0.000 2.286 325 I HA -0.237 3.933 4.170 0.001 0.000 0.248 325 I C 1.492 177.321 176.117 -0.480 0.000 1.115 325 I CA 1.369 62.391 61.300 -0.464 0.000 1.392 325 I CB -0.389 37.359 38.000 -0.419 0.000 1.065 325 I HN 0.348 nan 8.210 nan 0.000 0.418 326 M N 0.796 120.070 119.600 -0.544 0.000 2.159 326 M HA -0.134 4.346 4.480 0.001 0.000 0.263 326 M C 2.461 178.575 176.300 -0.310 0.000 1.063 326 M CA 1.713 56.732 55.300 -0.468 0.000 1.110 326 M CB -1.506 30.776 32.600 -0.529 0.000 1.374 326 M HN 0.348 nan 8.290 nan 0.000 0.411 327 A N 0.098 122.756 122.820 -0.270 0.000 1.898 327 A HA -0.106 4.214 4.320 0.001 0.000 0.216 327 A C 2.284 179.746 177.584 -0.202 0.000 1.181 327 A CA 1.142 53.064 52.037 -0.193 0.000 0.620 327 A CB -0.831 18.098 19.000 -0.118 0.000 0.819 327 A HN 0.453 nan 8.150 nan 0.000 0.442 328 L N -0.496 120.566 121.223 -0.269 0.000 2.083 328 L HA -0.167 4.174 4.340 0.001 0.000 0.209 328 L C 2.456 179.233 176.870 -0.154 0.000 1.083 328 L CA 1.109 55.851 54.840 -0.162 0.000 0.752 328 L CB -0.415 41.450 42.059 -0.324 0.000 0.899 328 L HN 0.397 nan 8.230 nan 0.000 0.433 329 I N -0.350 120.059 120.570 -0.268 0.000 2.252 329 I HA -0.295 3.875 4.170 0.001 0.000 0.245 329 I C 2.547 178.542 176.117 -0.203 0.000 1.102 329 I CA 1.383 62.509 61.300 -0.290 0.000 1.385 329 I CB -0.238 37.616 38.000 -0.242 0.000 1.064 329 I HN 0.347 nan 8.210 nan 0.000 0.414 330 E N 0.610 120.698 120.200 -0.186 0.000 2.150 330 E HA -0.274 4.077 4.350 0.001 0.000 0.193 330 E C 2.206 178.691 176.600 -0.192 0.000 0.985 330 E CA 1.035 57.340 56.400 -0.158 0.000 0.814 330 E CB 0.101 29.713 29.700 -0.147 0.000 0.752 330 E HN 0.456 nan 8.360 nan 0.000 0.466 331 Q N -1.124 118.519 119.800 -0.262 0.000 2.204 331 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 331 Q C 0.831 176.482 176.000 -0.583 0.000 0.946 331 Q CA 0.868 56.401 55.803 -0.449 0.000 0.859 331 Q CB 0.270 28.636 28.738 -0.619 0.000 0.946 331 Q HN 0.406 nan 8.270 nan 0.000 0.474 332 Y N -1.501 118.684 120.300 -0.192 0.000 2.444 332 Y HA 0.350 4.900 4.550 0.001 0.000 0.249 332 Y C 1.841 177.619 175.900 -0.203 0.000 1.134 332 Y CA 0.165 58.150 58.100 -0.193 0.000 1.261 332 Y CB 0.249 38.571 38.460 -0.230 0.000 1.143 332 Y HN 0.160 nan 8.280 nan 0.000 0.523 333 A N 1.436 124.189 122.820 -0.111 0.000 1.865 333 A HA 0.007 4.328 4.320 0.001 0.000 0.217 333 A C 1.716 179.369 177.584 0.115 0.000 1.191 333 A CA 1.004 53.052 52.037 0.018 0.000 0.623 333 A CB -1.185 17.864 19.000 0.081 0.000 0.826 333 A HN 0.285 nan 8.150 nan 0.000 0.444 334 A N 0.282 123.119 122.820 0.030 0.000 2.561 334 A HA 0.365 4.686 4.320 0.001 0.000 0.234 334 A C -0.617 176.982 177.584 0.025 0.000 1.055 334 A CA -0.106 51.942 52.037 0.019 0.000 0.756 334 A CB -0.156 18.832 19.000 -0.019 0.000 0.986 334 A HN 0.412 nan 8.150 nan 0.000 0.505 335 P HA 0.067 nan 4.420 nan 0.000 0.245 335 P C 0.030 177.336 177.300 0.010 0.000 1.212 335 P CA 0.299 63.403 63.100 0.006 0.000 0.774 335 P CB -0.072 31.626 31.700 -0.003 0.000 0.999 336 L N 0.986 122.234 121.223 0.041 0.000 2.467 336 L HA 0.202 4.543 4.340 0.001 0.000 0.270 336 L C -1.990 174.901 176.870 0.034 0.000 1.205 336 L CA -2.063 52.791 54.840 0.024 0.000 0.828 336 L CB -0.648 41.444 42.059 0.055 0.000 1.101 336 L HN -0.213 nan 8.230 nan 0.000 0.479 337 P HA 0.118 nan 4.420 nan 0.000 0.271 337 P C -2.109 175.199 177.300 0.013 0.000 1.233 337 P CA -1.106 61.977 63.100 -0.028 0.000 0.764 337 P CB 0.439 32.094 31.700 -0.074 0.000 0.825 338 P HA -0.238 nan 4.420 nan 0.000 0.218 338 P C 1.279 178.635 177.300 0.093 0.000 1.146 338 P CA 1.584 64.770 63.100 0.142 0.000 0.813 338 P CB -0.194 31.542 31.700 0.060 0.000 0.778 339 A N -0.591 122.234 122.820 0.009 0.000 1.948 339 A HA -0.208 4.112 4.320 0.001 0.000 0.220 339 A C 2.337 179.888 177.584 -0.056 0.000 1.177 339 A CA 1.807 53.835 52.037 -0.014 0.000 0.636 339 A CB -1.764 17.218 19.000 -0.030 0.000 0.815 339 A HN 0.050 nan 8.150 nan 0.000 0.449 340 V N -1.244 118.569 119.914 -0.168 0.000 2.282 340 V HA -0.309 3.812 4.120 0.001 0.000 0.249 340 V C 2.310 178.202 176.094 -0.336 0.000 1.057 340 V CA 2.507 64.602 62.300 -0.341 0.000 1.032 340 V CB -0.863 30.580 31.823 -0.633 0.000 0.645 340 V HN 0.636 nan 8.190 nan 0.000 0.447 341 F N -1.127 118.812 119.950 -0.019 0.000 2.335 341 F HA 0.105 4.632 4.527 0.001 0.000 0.296 341 F C 2.020 177.806 175.800 -0.022 0.000 1.091 341 F CA 0.713 58.703 58.000 -0.016 0.000 1.399 341 F CB -0.578 38.395 39.000 -0.044 0.000 1.067 341 F HN 0.024 nan 8.300 nan 0.000 0.520 342 L N -0.226 121.080 121.223 0.139 0.000 2.093 342 L HA -0.066 4.274 4.340 0.001 0.000 0.208 342 L C 2.733 179.636 176.870 0.055 0.000 1.085 342 L CA 1.352 56.225 54.840 0.055 0.000 0.755 342 L CB -1.295 40.779 42.059 0.025 0.000 0.904 342 L HN 0.267 nan 8.230 nan 0.000 0.435 343 G N 0.071 108.903 108.800 0.053 0.000 2.422 343 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 343 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 343 G C 1.577 176.522 174.900 0.075 0.000 1.146 343 G CA 0.592 45.731 45.100 0.064 0.000 0.769 343 G HN 0.201 nan 8.290 nan 0.000 0.547 344 L N 1.115 122.399 121.223 0.101 0.000 2.072 344 L HA 0.290 4.630 4.340 0.001 0.000 0.205 344 L C 3.028 180.002 176.870 0.173 0.000 1.079 344 L CA 1.939 56.858 54.840 0.132 0.000 0.752 344 L CB -0.553 41.609 42.059 0.172 0.000 0.906 344 L HN 0.205 nan 8.230 nan 0.000 0.436 345 A N -0.428 122.497 122.820 0.175 0.000 1.972 345 A HA -0.235 4.085 4.320 0.001 0.000 0.219 345 A C 2.513 180.262 177.584 0.275 0.000 1.169 345 A CA 1.663 53.838 52.037 0.230 0.000 0.635 345 A CB -0.658 18.343 19.000 0.002 0.000 0.810 345 A HN 0.501 nan 8.150 nan 0.000 0.446 346 R N -0.427 120.166 120.500 0.154 0.000 2.115 346 R HA -0.099 4.241 4.340 0.001 0.000 0.230 346 R C 1.587 177.959 176.300 0.121 0.000 1.111 346 R CA 1.351 57.531 56.100 0.134 0.000 0.976 346 R CB -0.065 30.277 30.300 0.070 0.000 0.870 346 R HN 0.274 nan 8.270 nan 0.000 0.445 347 K N 0.175 120.623 120.400 0.079 0.000 2.228 347 K HA -0.018 4.302 4.320 0.001 0.000 0.202 347 K C 1.886 178.564 176.600 0.131 0.000 1.051 347 K CA 0.602 56.899 56.287 0.016 0.000 0.960 347 K CB 0.180 32.585 32.500 -0.159 0.000 0.743 347 K HN 0.234 nan 8.250 nan 0.000 0.458 348 I N -0.177 120.545 120.570 0.253 0.000 2.429 348 I HA -0.109 4.061 4.170 0.001 0.000 0.247 348 I C 0.614 176.943 176.117 0.354 0.000 1.099 348 I CA 0.498 62.001 61.300 0.337 0.000 1.422 348 I CB -0.858 37.376 38.000 0.389 0.000 1.112 348 I HN -0.064 nan 8.210 nan 0.000 0.430 349 Y N 3.300 123.764 120.300 0.273 0.000 2.620 349 Y HA 0.234 4.785 4.550 0.001 0.000 0.352 349 Y C 0.990 176.959 175.900 0.115 0.000 1.140 349 Y CA -0.036 58.175 58.100 0.185 0.000 1.529 349 Y CB -0.626 37.846 38.460 0.019 0.000 1.321 349 Y HN 0.121 nan 8.280 nan 0.000 0.501 350 K N 0.000 120.541 120.400 0.234 0.000 2.780 350 K HA 0.000 4.321 4.320 0.001 0.000 0.191 350 K CA 0.000 56.376 56.287 0.149 0.000 0.838 350 K CB 0.000 32.553 32.500 0.088 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543