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 1apu_1_E DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.046 0.000 1.274 1 A CA 0.000 52.059 52.037 0.038 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 A N 0.548 123.405 122.820 0.062 0.000 2.330 2 A HA 1.016 5.343 4.320 0.011 0.000 0.329 2 A C 0.232 177.896 177.584 0.134 0.000 1.135 2 A CA 0.154 52.237 52.037 0.077 0.000 0.817 2 A CB 1.109 20.148 19.000 0.066 0.000 1.269 2 A HN 2.591 nan 8.150 nan 0.000 0.469 3 S N -0.493 115.292 115.700 0.143 0.000 2.615 3 S HA 0.909 5.386 4.470 0.011 0.000 0.269 3 S C -0.449 174.295 174.600 0.240 0.000 1.161 3 S CA -0.064 58.283 58.200 0.245 0.000 0.817 3 S CB 1.289 64.576 63.200 0.145 0.000 1.131 3 S HN 2.417 nan 8.310 nan 0.000 0.467 4 G N -0.346 108.700 108.800 0.411 0.000 2.547 4 G HA2 0.557 4.524 3.960 0.011 0.000 0.291 4 G HA3 0.557 4.524 3.960 0.011 0.000 0.291 4 G C -2.117 173.108 174.900 0.542 0.000 1.471 4 G CA -0.415 44.901 45.100 0.359 0.000 0.798 4 G HN 1.241 nan 8.290 nan 0.000 0.504 5 V N 0.317 120.474 119.914 0.405 0.000 2.487 5 V HA 0.795 4.922 4.120 0.011 0.000 0.298 5 V C 0.322 176.604 176.094 0.314 0.000 1.028 5 V CA -0.389 62.153 62.300 0.403 0.000 0.860 5 V CB 1.318 33.343 31.823 0.336 0.000 0.991 5 V HN 1.417 nan 8.190 nan 0.000 0.427 6 A N 3.229 126.261 122.820 0.353 0.000 2.330 6 A HA 0.827 5.154 4.320 0.011 0.000 0.327 6 A C 0.001 177.690 177.584 0.174 0.000 1.155 6 A CA -0.472 51.712 52.037 0.246 0.000 0.803 6 A CB 1.240 20.428 19.000 0.314 0.000 1.208 6 A HN 0.692 nan 8.150 nan 0.000 0.477 7 T N 2.419 117.027 114.554 0.090 0.000 2.875 7 T HA 0.479 4.836 4.350 0.011 0.000 0.284 7 T C 0.117 174.830 174.700 0.022 0.000 0.995 7 T CA -0.383 61.752 62.100 0.058 0.000 1.060 7 T CB 0.696 69.589 68.868 0.042 0.000 0.967 7 T HN 0.870 nan 8.240 nan 0.000 0.476 8 N N 0.382 119.098 118.700 0.027 0.000 2.404 8 N HA 0.673 5.420 4.740 0.011 0.000 0.297 8 N C -1.276 174.275 175.510 0.068 0.000 1.163 8 N CA -0.757 52.318 53.050 0.041 0.000 0.864 8 N CB 1.254 39.797 38.487 0.092 0.000 1.247 8 N HN 0.381 nan 8.380 nan 0.000 0.510 9 T N 0.193 114.782 114.554 0.057 0.000 2.921 9 T HA 0.487 4.844 4.350 0.011 0.000 0.297 9 T C -2.949 171.677 174.700 -0.125 0.000 1.013 9 T CA -1.047 61.051 62.100 -0.003 0.000 0.990 9 T CB 1.901 70.742 68.868 -0.044 0.000 1.023 9 T HN 0.496 nan 8.240 nan 0.000 0.447 10 P HA 0.239 nan 4.420 nan 0.000 0.274 10 P C 0.338 177.432 177.300 -0.345 0.000 1.231 10 P CA -0.255 62.433 63.100 -0.687 0.000 0.790 10 P CB 0.422 31.713 31.700 -0.682 0.000 0.951 11 T N -1.326 113.041 114.554 -0.312 0.000 2.833 11 T HA 0.541 4.898 4.350 0.011 0.000 0.292 11 T C 0.463 175.072 174.700 -0.152 0.000 1.031 11 T CA -0.738 61.262 62.100 -0.166 0.000 0.937 11 T CB -0.106 68.701 68.868 -0.101 0.000 1.256 11 T HN 0.473 nan 8.240 nan 0.000 0.551 12 A N 0.667 123.427 122.820 -0.101 0.000 2.567 12 A HA 0.239 4.566 4.320 0.011 0.000 0.240 12 A C 0.897 178.419 177.584 -0.103 0.000 1.053 12 A CA 0.448 52.429 52.037 -0.094 0.000 0.755 12 A CB -1.574 17.388 19.000 -0.063 0.000 0.978 12 A HN 1.046 nan 8.150 nan 0.000 0.507 13 N N 0.624 119.235 118.700 -0.148 0.000 2.753 13 N HA -0.194 4.553 4.740 0.011 0.000 0.251 13 N C -0.564 174.840 175.510 -0.177 0.000 1.097 13 N CA 0.833 53.732 53.050 -0.252 0.000 0.786 13 N CB -0.887 37.327 38.487 -0.455 0.000 1.137 13 N HN 0.823 nan 8.380 nan 0.000 0.566 14 D N -1.455 118.881 120.400 -0.107 0.000 2.800 14 D HA -0.196 4.451 4.640 0.011 0.000 0.232 14 D C 0.843 177.198 176.300 0.092 0.000 1.137 14 D CA 1.266 55.213 54.000 -0.088 0.000 0.718 14 D CB -1.202 39.695 40.800 0.161 0.000 1.084 14 D HN 0.707 nan 8.370 nan 0.000 0.432 15 E N 0.399 120.651 120.200 0.087 0.000 2.106 15 E HA -0.145 4.212 4.350 0.011 0.000 0.192 15 E C 0.714 177.401 176.600 0.145 0.000 0.984 15 E CA 1.209 57.734 56.400 0.209 0.000 0.806 15 E CB 0.406 30.208 29.700 0.170 0.000 0.750 15 E HN 0.680 nan 8.360 nan 0.000 0.458 16 E N -1.874 118.340 120.200 0.024 0.000 2.449 16 E HA 0.291 4.648 4.350 0.011 0.000 0.278 16 E C -1.496 175.051 176.600 -0.087 0.000 0.992 16 E CA -0.924 55.532 56.400 0.094 0.000 0.807 16 E CB 0.733 30.495 29.700 0.103 0.000 1.350 16 E HN -0.065 nan 8.360 nan 0.000 0.462 17 Y N 1.202 121.549 120.300 0.077 0.000 2.341 17 Y HA 0.406 4.963 4.550 0.012 0.000 0.338 17 Y C -0.017 175.888 175.900 0.007 0.000 0.965 17 Y CA -1.144 56.984 58.100 0.046 0.000 1.108 17 Y CB 1.746 40.248 38.460 0.068 0.000 1.180 17 Y HN 0.480 nan 8.280 nan 0.000 0.458 18 I N 0.563 121.159 120.570 0.043 0.000 2.646 18 I HA 0.799 4.976 4.170 0.011 0.000 0.299 18 I C -0.957 175.095 176.117 -0.108 0.000 1.036 18 I CA -0.720 60.560 61.300 -0.034 0.000 1.074 18 I CB 1.738 39.716 38.000 -0.037 0.000 1.258 18 I HN 0.537 nan 8.210 nan 0.000 0.430 19 T N 6.238 120.654 114.554 -0.231 0.000 2.916 19 T HA 0.547 4.904 4.350 0.011 0.000 0.298 19 T C -2.837 171.761 174.700 -0.170 0.000 1.031 19 T CA -0.957 60.956 62.100 -0.311 0.000 0.993 19 T CB 2.108 70.421 68.868 -0.926 0.000 1.045 19 T HN 0.545 nan 8.240 nan 0.000 0.454 20 P HA 0.432 nan 4.420 nan 0.000 0.275 20 P C -1.119 176.156 177.300 -0.041 0.000 1.227 20 P CA -0.356 62.709 63.100 -0.057 0.000 0.781 20 P CB 0.800 32.474 31.700 -0.044 0.000 0.906 21 V N 3.040 122.922 119.914 -0.054 0.000 2.686 21 V HA 0.329 4.456 4.120 0.011 0.000 0.306 21 V C 0.038 176.068 176.094 -0.107 0.000 1.065 21 V CA -0.406 61.831 62.300 -0.104 0.000 0.894 21 V CB 2.290 34.029 31.823 -0.141 0.000 1.004 21 V HN 0.472 nan 8.190 nan 0.000 0.424 22 T N 6.043 120.529 114.554 -0.112 0.000 2.749 22 T HA 0.666 5.023 4.350 0.011 0.000 0.287 22 T C -0.285 174.355 174.700 -0.101 0.000 0.970 22 T CA -0.050 62.002 62.100 -0.079 0.000 0.980 22 T CB 0.518 69.357 68.868 -0.049 0.000 0.924 22 T HN 0.418 nan 8.240 nan 0.000 0.456 23 I N 2.182 122.699 120.570 -0.087 0.000 2.382 23 I HA 0.444 4.621 4.170 0.011 0.000 0.286 23 I C 1.130 177.259 176.117 0.020 0.000 1.002 23 I CA -0.729 60.502 61.300 -0.114 0.000 1.135 23 I CB 1.408 39.228 38.000 -0.300 0.000 1.288 23 I HN 0.867 nan 8.210 nan 0.000 0.448 24 G N 4.443 113.265 108.800 0.037 0.000 2.390 24 G HA2 -0.134 3.832 3.960 0.011 0.000 0.299 24 G HA3 -0.134 3.832 3.960 0.011 0.000 0.299 24 G C 1.026 175.970 174.900 0.073 0.000 1.002 24 G CA 0.795 45.953 45.100 0.096 0.000 0.979 24 G HN 1.479 nan 8.290 nan 0.000 0.513 25 G N -2.514 106.309 108.800 0.038 0.000 2.241 25 G HA2 -0.125 3.842 3.960 0.011 0.000 0.244 25 G HA3 -0.125 3.842 3.960 0.011 0.000 0.244 25 G C 0.455 175.371 174.900 0.027 0.000 0.998 25 G CA 0.764 45.882 45.100 0.029 0.000 0.621 25 G HN 1.660 nan 8.290 nan 0.000 0.519 26 T N 2.334 116.915 114.554 0.044 0.000 2.767 26 T HA 0.563 4.920 4.350 0.011 0.000 0.288 26 T C 0.158 174.867 174.700 0.015 0.000 0.963 26 T CA 0.324 62.449 62.100 0.042 0.000 1.019 26 T CB 1.652 70.573 68.868 0.089 0.000 0.923 26 T HN 0.215 nan 8.240 nan 0.000 0.468 27 T N 5.129 119.684 114.554 0.002 0.000 2.771 27 T HA 0.497 4.854 4.350 0.011 0.000 0.291 27 T C -0.051 174.638 174.700 -0.018 0.000 0.954 27 T CA -0.594 61.495 62.100 -0.019 0.000 1.045 27 T CB 0.250 69.106 68.868 -0.020 0.000 0.917 27 T HN 0.293 nan 8.240 nan 0.000 0.484 28 L N 3.200 124.402 121.223 -0.035 0.000 2.333 28 L HA 0.534 4.881 4.340 0.011 0.000 0.269 28 L C -0.047 176.792 176.870 -0.051 0.000 1.010 28 L CA -1.205 53.613 54.840 -0.037 0.000 0.818 28 L CB 1.532 43.565 42.059 -0.043 0.000 1.306 28 L HN 0.489 nan 8.230 nan 0.000 0.430 29 N N 3.125 121.793 118.700 -0.054 0.000 2.462 29 N HA 0.495 5.242 4.740 0.011 0.000 0.242 29 N C -0.779 174.697 175.510 -0.057 0.000 1.010 29 N CA -0.120 52.896 53.050 -0.058 0.000 0.939 29 N CB 1.221 39.670 38.487 -0.062 0.000 1.127 29 N HN 0.389 nan 8.380 nan 0.000 0.509 30 L N 1.095 122.299 121.223 -0.031 0.000 2.322 30 L HA 0.465 4.812 4.340 0.011 0.000 0.269 30 L C 0.656 177.562 176.870 0.059 0.000 1.012 30 L CA -0.908 53.924 54.840 -0.013 0.000 0.815 30 L CB 1.813 43.867 42.059 -0.009 0.000 1.295 30 L HN 0.403 nan 8.230 nan 0.000 0.438 31 N N 0.826 119.554 118.700 0.047 0.000 2.426 31 N HA 0.286 5.033 4.740 0.011 0.000 0.257 31 N C -1.175 174.482 175.510 0.245 0.000 1.002 31 N CA -0.654 52.472 53.050 0.127 0.000 0.942 31 N CB 0.627 39.162 38.487 0.081 0.000 1.112 31 N HN 0.224 nan 8.380 nan 0.000 0.499 32 F N 2.118 122.015 119.950 -0.090 0.000 2.467 32 F HA 0.162 4.697 4.527 0.013 0.000 0.362 32 F C 0.547 176.306 175.800 -0.068 0.000 1.090 32 F CA -0.828 57.045 58.000 -0.212 0.000 1.202 32 F CB 0.687 39.351 39.000 -0.560 0.000 1.113 32 F HN 0.468 nan 8.300 nan 0.000 0.541 33 D N 1.706 122.150 120.400 0.073 0.000 2.440 33 D HA 0.146 4.793 4.640 0.011 0.000 0.252 33 D C 0.796 177.179 176.300 0.138 0.000 1.180 33 D CA -0.334 53.748 54.000 0.138 0.000 0.894 33 D CB 0.948 41.837 40.800 0.149 0.000 1.111 33 D HN 0.521 nan 8.370 nan 0.000 0.544 34 T N -0.056 114.597 114.554 0.165 0.000 3.163 34 T HA 0.107 4.464 4.350 0.011 0.000 0.260 34 T C 1.538 176.512 174.700 0.457 0.000 1.156 34 T CA 0.382 62.623 62.100 0.235 0.000 1.072 34 T CB 0.120 69.029 68.868 0.069 0.000 0.937 34 T HN 0.309 nan 8.240 nan 0.000 0.528 35 G N 0.822 109.873 108.800 0.419 0.000 3.088 35 G HA2 0.396 4.363 3.960 0.011 0.000 0.217 35 G HA3 0.396 4.363 3.960 0.011 0.000 0.217 35 G C 0.368 175.620 174.900 0.586 0.000 1.159 35 G CA 0.141 45.564 45.100 0.538 0.000 0.760 35 G HN 0.770 nan 8.290 nan 0.000 0.550 36 S N -2.095 113.870 115.700 0.442 0.000 2.651 36 S HA 0.698 5.175 4.470 0.011 0.000 0.279 36 S C -0.218 174.537 174.600 0.258 0.000 1.148 36 S CA -0.047 58.387 58.200 0.391 0.000 0.837 36 S CB 1.918 65.421 63.200 0.506 0.000 1.138 36 S HN 0.619 nan 8.310 nan 0.000 0.478 37 A N 0.440 123.377 122.820 0.196 0.000 2.631 37 A HA 0.572 4.898 4.320 0.011 0.000 0.294 37 A C -0.815 176.820 177.584 0.084 0.000 1.156 37 A CA -0.368 51.741 52.037 0.121 0.000 0.963 37 A CB -0.513 18.548 19.000 0.101 0.000 1.202 37 A HN 0.712 nan 8.150 nan 0.000 0.523 38 D N -0.131 120.336 120.400 0.112 0.000 2.256 38 D HA 0.427 5.074 4.640 0.011 0.000 0.246 38 D C -0.737 175.559 176.300 -0.006 0.000 1.042 38 D CA 0.007 54.037 54.000 0.051 0.000 0.841 38 D CB 1.946 42.809 40.800 0.105 0.000 1.223 38 D HN 0.207 nan 8.370 nan 0.000 0.470 39 L N 4.880 126.032 121.223 -0.118 0.000 2.287 39 L HA 0.445 4.792 4.340 0.011 0.000 0.280 39 L C -1.156 175.576 176.870 -0.230 0.000 1.055 39 L CA -0.599 54.121 54.840 -0.200 0.000 0.863 39 L CB 0.064 42.001 42.059 -0.203 0.000 1.245 39 L HN 0.493 nan 8.230 nan 0.000 0.432 40 W N 6.036 127.122 121.300 -0.356 0.000 2.761 40 W HA 0.713 5.379 4.660 0.012 0.000 0.340 40 W C -1.706 174.709 176.519 -0.172 0.000 1.072 40 W CA -0.985 56.097 57.345 -0.438 0.000 1.215 40 W CB 1.107 30.101 29.460 -0.776 0.000 1.420 40 W HN 0.228 nan 8.180 nan 0.000 0.519 41 V N -0.108 119.912 119.914 0.177 0.000 3.078 41 V HA 0.582 4.709 4.120 0.011 0.000 0.311 41 V C -0.861 175.479 176.094 0.409 0.000 1.138 41 V CA -1.279 61.095 62.300 0.123 0.000 1.007 41 V CB 1.868 33.697 31.823 0.010 0.000 1.045 41 V HN 0.489 nan 8.190 nan 0.000 0.432 42 F N 2.786 122.819 119.950 0.139 0.000 2.563 42 F HA 0.576 5.110 4.527 0.012 0.000 0.363 42 F C 1.152 177.058 175.800 0.177 0.000 1.123 42 F CA 1.413 59.507 58.000 0.157 0.000 1.307 42 F CB 1.137 40.135 39.000 -0.003 0.000 1.115 42 F HN 1.007 nan 8.300 nan 0.000 0.592 43 S N -0.410 115.461 115.700 0.285 0.000 2.685 43 S HA 0.372 4.849 4.470 0.011 0.000 0.282 43 S C 0.451 175.130 174.600 0.130 0.000 1.159 43 S CA -0.122 58.208 58.200 0.216 0.000 0.833 43 S CB 1.294 64.623 63.200 0.215 0.000 1.151 43 S HN 0.625 nan 8.310 nan 0.000 0.485 44 T N -1.704 112.879 114.554 0.047 0.000 3.163 44 T HA 0.136 4.493 4.350 0.011 0.000 0.260 44 T C 0.771 175.488 174.700 0.029 0.000 1.156 44 T CA 0.838 62.953 62.100 0.025 0.000 1.072 44 T CB -0.654 68.192 68.868 -0.036 0.000 0.937 44 T HN 0.725 nan 8.240 nan 0.000 0.528 45 E N 0.513 120.741 120.200 0.046 0.000 2.481 45 E HA 0.237 4.594 4.350 0.011 0.000 0.195 45 E C 0.302 176.928 176.600 0.043 0.000 1.047 45 E CA -0.110 56.320 56.400 0.051 0.000 0.867 45 E CB 0.020 29.770 29.700 0.085 0.000 0.858 45 E HN 0.545 nan 8.360 nan 0.000 0.513 46 L N 1.642 122.894 121.223 0.049 0.000 2.439 46 L HA 0.249 4.596 4.340 0.011 0.000 0.261 46 L C -2.145 174.752 176.870 0.046 0.000 1.153 46 L CA -2.336 52.523 54.840 0.032 0.000 0.808 46 L CB 0.178 42.257 42.059 0.033 0.000 1.126 46 L HN -0.273 nan 8.230 nan 0.000 0.460 47 P HA -0.052 nan 4.420 nan 0.000 0.264 47 P C 0.042 177.382 177.300 0.067 0.000 1.183 47 P CA 0.166 63.294 63.100 0.045 0.000 0.763 47 P CB 0.804 32.529 31.700 0.041 0.000 0.807 48 A N 3.619 126.476 122.820 0.062 0.000 1.958 48 A HA -0.260 4.067 4.320 0.011 0.000 0.221 48 A C 2.166 179.804 177.584 0.091 0.000 1.178 48 A CA 2.544 54.624 52.037 0.072 0.000 0.642 48 A CB -1.641 17.391 19.000 0.053 0.000 0.816 48 A HN 0.615 nan 8.150 nan 0.000 0.453 49 S N -1.026 114.725 115.700 0.085 0.000 2.447 49 S HA -0.156 4.321 4.470 0.011 0.000 0.233 49 S C 1.712 176.393 174.600 0.135 0.000 1.006 49 S CA 1.265 59.522 58.200 0.094 0.000 0.957 49 S CB -0.332 62.912 63.200 0.074 0.000 0.773 49 S HN 0.728 nan 8.310 nan 0.000 0.507 50 Q N 0.272 120.162 119.800 0.151 0.000 2.402 50 Q HA 0.169 4.516 4.340 0.011 0.000 0.206 50 Q C 1.949 178.143 176.000 0.323 0.000 0.919 50 Q CA 0.339 56.272 55.803 0.216 0.000 0.923 50 Q CB -0.032 28.796 28.738 0.149 0.000 1.048 50 Q HN 0.702 nan 8.270 nan 0.000 0.515 51 Q N 0.225 120.181 119.800 0.259 0.000 2.435 51 Q HA 0.060 4.407 4.340 0.011 0.000 0.207 51 Q C 0.222 176.400 176.000 0.297 0.000 0.956 51 Q CA 0.080 56.062 55.803 0.298 0.000 0.917 51 Q CB 0.320 29.177 28.738 0.198 0.000 0.997 51 Q HN 0.013 nan 8.270 nan 0.000 0.497 52 S N 0.374 116.224 115.700 0.249 0.000 2.509 52 S HA 0.230 4.707 4.470 0.011 0.000 0.287 52 S C 0.886 175.564 174.600 0.131 0.000 1.248 52 S CA 0.706 59.005 58.200 0.166 0.000 1.089 52 S CB 0.297 63.571 63.200 0.123 0.000 0.900 52 S HN 0.652 nan 8.310 nan 0.000 0.496 53 G N 3.149 111.951 108.800 0.003 0.000 2.137 53 G HA2 -0.161 3.806 3.960 0.011 0.000 0.237 53 G HA3 -0.161 3.806 3.960 0.011 0.000 0.237 53 G C -0.144 174.481 174.900 -0.459 0.000 1.002 53 G CA -0.214 44.776 45.100 -0.183 0.000 0.702 53 G HN 0.764 nan 8.290 nan 0.000 0.515 54 H N -0.634 118.381 119.070 -0.092 0.000 2.928 54 H HA 0.582 5.145 4.556 0.012 0.000 0.371 54 H C -0.589 174.688 175.328 -0.085 0.000 1.186 54 H CA -0.223 55.716 56.048 -0.182 0.000 1.134 54 H CB 1.907 31.440 29.762 -0.381 0.000 1.824 54 H HN 0.141 nan 8.280 nan 0.000 0.554 55 S N 1.587 117.313 115.700 0.044 0.000 2.499 55 S HA 0.363 4.840 4.470 0.011 0.000 0.279 55 S C 0.271 174.933 174.600 0.105 0.000 1.219 55 S CA -0.752 57.478 58.200 0.049 0.000 1.062 55 S CB 0.869 64.079 63.200 0.017 0.000 0.978 55 S HN 0.441 nan 8.310 nan 0.000 0.489 56 V N 1.992 121.983 119.914 0.127 0.000 2.864 56 V HA 0.643 4.770 4.120 0.011 0.000 0.314 56 V C -0.925 175.282 176.094 0.187 0.000 1.073 56 V CA -1.132 61.281 62.300 0.188 0.000 0.956 56 V CB 1.287 33.230 31.823 0.200 0.000 1.023 56 V HN 0.839 nan 8.190 nan 0.000 0.435 57 Y N 3.228 123.563 120.300 0.058 0.000 2.304 57 Y HA 0.574 5.131 4.550 0.011 0.000 0.328 57 Y C 0.166 176.048 175.900 -0.030 0.000 1.123 57 Y CA -0.155 57.945 58.100 -0.000 0.000 1.218 57 Y CB 1.357 39.813 38.460 -0.006 0.000 1.207 57 Y HN 0.925 nan 8.280 nan 0.000 0.495 58 N N 7.813 126.220 118.700 -0.488 0.000 2.558 58 N HA 0.338 5.085 4.740 0.011 0.000 0.242 58 N C -2.413 172.508 175.510 -0.983 0.000 0.979 58 N CA -2.705 50.021 53.050 -0.540 0.000 0.931 58 N CB 1.570 39.906 38.487 -0.251 0.000 1.122 58 N HN 0.364 nan 8.380 nan 0.000 0.508 59 P HA -0.047 nan 4.420 nan 0.000 0.218 59 P C 0.985 177.858 177.300 -0.712 0.000 1.149 59 P CA 0.943 63.230 63.100 -1.354 0.000 0.817 59 P CB 0.403 30.981 31.700 -1.869 0.000 0.785 60 S N -0.450 114.973 115.700 -0.461 0.000 2.382 60 S HA -0.117 4.360 4.470 0.011 0.000 0.228 60 S C 2.019 176.529 174.600 -0.150 0.000 1.027 60 S CA 1.252 59.328 58.200 -0.208 0.000 0.991 60 S CB -0.919 62.200 63.200 -0.136 0.000 0.823 60 S HN 0.161 nan 8.310 nan 0.000 0.469 61 A N 1.189 123.892 122.820 -0.195 0.000 1.865 61 A HA -0.126 4.201 4.320 0.011 0.000 0.217 61 A C 2.292 179.837 177.584 -0.066 0.000 1.191 61 A CA 2.345 54.313 52.037 -0.115 0.000 0.623 61 A CB -0.801 18.124 19.000 -0.124 0.000 0.826 61 A HN 0.626 nan 8.150 nan 0.000 0.444 62 T N -4.901 109.613 114.554 -0.068 0.000 3.009 62 T HA 0.413 4.770 4.350 0.011 0.000 0.267 62 T C 0.881 175.624 174.700 0.072 0.000 0.942 62 T CA 0.603 62.715 62.100 0.019 0.000 0.883 62 T CB -0.259 68.650 68.868 0.067 0.000 1.192 62 T HN 0.621 nan 8.240 nan 0.000 0.524 63 G N 1.551 110.383 108.800 0.054 0.000 2.539 63 G HA2 0.526 4.493 3.960 0.011 0.000 0.258 63 G HA3 0.526 4.493 3.960 0.011 0.000 0.258 63 G C -0.673 174.380 174.900 0.256 0.000 1.202 63 G CA -0.630 44.594 45.100 0.206 0.000 0.851 63 G HN 0.173 nan 8.290 nan 0.000 0.556 64 K N 1.120 121.691 120.400 0.285 0.000 2.293 64 K HA 0.205 4.532 4.320 0.011 0.000 0.267 64 K C -0.060 176.665 176.600 0.209 0.000 1.010 64 K CA -0.389 56.017 56.287 0.198 0.000 0.875 64 K CB 2.311 34.867 32.500 0.093 0.000 1.106 64 K HN 0.750 nan 8.250 nan 0.000 0.450 65 E N 3.408 123.697 120.200 0.147 0.000 2.373 65 E HA 0.104 4.460 4.350 0.011 0.000 0.267 65 E C -0.695 175.741 176.600 -0.273 0.000 1.032 65 E CA -0.319 55.924 56.400 -0.261 0.000 0.889 65 E CB 0.644 30.241 29.700 -0.173 0.000 0.984 65 E HN 0.381 nan 8.360 nan 0.000 0.425 66 L N 4.064 125.045 121.223 -0.403 0.000 2.287 66 L HA 0.185 4.532 4.340 0.011 0.000 0.280 66 L C 0.228 176.991 176.870 -0.179 0.000 1.055 66 L CA -0.490 54.116 54.840 -0.389 0.000 0.863 66 L CB 1.195 42.811 42.059 -0.739 0.000 1.245 66 L HN 0.456 nan 8.230 nan 0.000 0.432 67 S N 2.052 117.710 115.700 -0.069 0.000 2.537 67 S HA 0.306 4.783 4.470 0.011 0.000 0.286 67 S C 1.256 175.957 174.600 0.169 0.000 1.299 67 S CA 0.831 59.046 58.200 0.025 0.000 1.067 67 S CB 0.508 63.716 63.200 0.013 0.000 0.864 67 S HN 0.988 nan 8.310 nan 0.000 0.494 68 G N 3.232 112.101 108.800 0.114 0.000 2.179 68 G HA2 -0.249 3.718 3.960 0.011 0.000 0.260 68 G HA3 -0.249 3.718 3.960 0.011 0.000 0.260 68 G C -0.158 174.799 174.900 0.096 0.000 0.977 68 G CA 0.387 45.540 45.100 0.088 0.000 0.641 68 G HN 0.683 nan 8.290 nan 0.000 0.533 69 Y N 1.658 121.933 120.300 -0.042 0.000 2.299 69 Y HA 0.586 5.142 4.550 0.011 0.000 0.326 69 Y C 1.162 177.072 175.900 0.017 0.000 1.164 69 Y CA 0.131 58.224 58.100 -0.011 0.000 1.234 69 Y CB 1.653 40.105 38.460 -0.014 0.000 1.219 69 Y HN 0.384 nan 8.280 nan 0.000 0.497 70 T N 0.360 115.004 114.554 0.151 0.000 2.865 70 T HA 0.734 5.091 4.350 0.011 0.000 0.294 70 T C -1.243 173.597 174.700 0.234 0.000 1.119 70 T CA -0.918 61.249 62.100 0.113 0.000 1.007 70 T CB 2.081 70.929 68.868 -0.033 0.000 1.225 70 T HN 0.771 nan 8.240 nan 0.000 0.515 71 W N -0.252 121.044 121.300 -0.007 0.000 3.075 71 W HA 0.758 5.425 4.660 0.011 0.000 0.334 71 W C -1.635 174.843 176.519 -0.069 0.000 1.243 71 W CA -1.000 56.333 57.345 -0.020 0.000 1.170 71 W CB 0.831 30.296 29.460 0.008 0.000 1.452 71 W HN 1.256 nan 8.180 nan 0.000 0.572 72 S N 1.927 117.671 115.700 0.073 0.000 2.583 72 S HA 0.583 5.060 4.470 0.011 0.000 0.294 72 S C -2.177 172.413 174.600 -0.017 0.000 1.121 72 S CA -0.551 57.539 58.200 -0.184 0.000 0.910 72 S CB 1.157 64.209 63.200 -0.246 0.000 1.102 72 S HN 0.760 nan 8.310 nan 0.000 0.451 73 I N 3.504 124.030 120.570 -0.074 0.000 2.802 73 I HA 0.779 4.956 4.170 0.011 0.000 0.298 73 I C -1.014 174.954 176.117 -0.247 0.000 1.176 73 I CA -0.319 60.898 61.300 -0.137 0.000 1.025 73 I CB 2.313 40.248 38.000 -0.109 0.000 1.243 73 I HN 0.882 nan 8.210 nan 0.000 0.424 74 S N 4.744 120.284 115.700 -0.268 0.000 2.532 74 S HA 0.623 5.100 4.470 0.011 0.000 0.299 74 S C -1.080 173.378 174.600 -0.236 0.000 1.105 74 S CA -0.638 57.458 58.200 -0.173 0.000 1.018 74 S CB 1.050 64.227 63.200 -0.038 0.000 1.021 74 S HN 0.512 nan 8.310 nan 0.000 0.483 75 Y N 0.994 121.420 120.300 0.210 0.000 2.480 75 Y HA 0.575 5.133 4.550 0.013 0.000 0.323 75 Y C 1.924 177.914 175.900 0.149 0.000 1.267 75 Y CA -0.468 57.765 58.100 0.222 0.000 1.336 75 Y CB 0.655 39.288 38.460 0.288 0.000 1.361 75 Y HN 0.805 nan 8.280 nan 0.000 0.518 76 G N -0.179 108.824 108.800 0.339 0.000 2.448 76 G HA2 -0.241 3.726 3.960 0.011 0.000 0.219 76 G HA3 -0.241 3.726 3.960 0.011 0.000 0.219 76 G C 0.651 175.623 174.900 0.119 0.000 1.127 76 G CA 1.159 46.370 45.100 0.185 0.000 0.766 76 G HN 0.763 nan 8.290 nan 0.000 0.552 77 D N -1.657 118.825 120.400 0.136 0.000 2.340 77 D HA 0.296 4.943 4.640 0.011 0.000 0.217 77 D C 1.570 177.899 176.300 0.049 0.000 1.081 77 D CA 0.439 54.475 54.000 0.060 0.000 0.842 77 D CB -0.223 40.593 40.800 0.026 0.000 0.934 77 D HN 0.416 nan 8.370 nan 0.000 0.511 78 G N 0.024 108.877 108.800 0.088 0.000 2.179 78 G HA2 -0.240 3.727 3.960 0.011 0.000 0.220 78 G HA3 -0.240 3.727 3.960 0.011 0.000 0.220 78 G C 0.364 175.313 174.900 0.082 0.000 0.990 78 G CA 0.136 45.274 45.100 0.063 0.000 0.646 78 G HN 0.774 nan 8.290 nan 0.000 0.517 79 S N 0.056 115.833 115.700 0.129 0.000 2.601 79 S HA 0.841 5.318 4.470 0.011 0.000 0.271 79 S C 0.191 175.046 174.600 0.425 0.000 1.305 79 S CA 0.771 59.067 58.200 0.160 0.000 1.022 79 S CB 2.132 65.215 63.200 -0.195 0.000 0.940 79 S HN 1.977 nan 8.310 nan 0.000 0.525 80 S N -0.031 115.953 115.700 0.473 0.000 2.625 80 S HA 0.914 5.391 4.470 0.011 0.000 0.271 80 S C -0.905 173.786 174.600 0.151 0.000 1.161 80 S CA -0.584 57.777 58.200 0.270 0.000 0.820 80 S CB 1.097 64.330 63.200 0.056 0.000 1.137 80 S HN 2.009 nan 8.310 nan 0.000 0.470 81 A N 0.541 123.254 122.820 -0.179 0.000 2.605 81 A HA 0.938 5.265 4.320 0.011 0.000 0.294 81 A C -0.621 176.482 177.584 -0.801 0.000 1.062 81 A CA -0.226 51.490 52.037 -0.536 0.000 0.682 81 A CB 1.105 19.467 19.000 -1.062 0.000 1.278 81 A HN 2.278 nan 8.150 nan 0.000 0.410 82 S N -0.383 114.654 115.700 -1.106 0.000 2.570 82 S HA 0.977 5.454 4.470 0.011 0.000 0.270 82 S C -0.131 173.591 174.600 -1.464 0.000 1.149 82 S CA 0.053 57.342 58.200 -1.518 0.000 0.837 82 S CB 1.307 64.050 63.200 -0.762 0.000 1.124 82 S HN 2.663 nan 8.310 nan 0.000 0.465 83 G N 1.101 108.884 108.800 -1.695 0.000 2.393 83 G HA2 0.511 4.478 3.960 0.011 0.000 0.264 83 G HA3 0.511 4.478 3.960 0.011 0.000 0.264 83 G C -1.848 172.885 174.900 -0.278 0.000 1.221 83 G CA -0.222 44.508 45.100 -0.617 0.000 0.912 83 G HN 1.157 nan 8.290 nan 0.000 0.483 84 N N -1.489 117.382 118.700 0.285 0.000 2.815 84 N HA 0.757 5.504 4.740 0.011 0.000 0.315 84 N C -0.984 174.794 175.510 0.445 0.000 1.320 84 N CA -0.744 52.486 53.050 0.300 0.000 0.846 84 N CB 1.619 40.186 38.487 0.132 0.000 1.344 84 N HN 0.744 nan 8.380 nan 0.000 0.593 85 V N -0.432 119.528 119.914 0.077 0.000 2.709 85 V HA 0.605 4.732 4.120 0.011 0.000 0.308 85 V C -1.234 174.593 176.094 -0.445 0.000 1.062 85 V CA -0.624 61.679 62.300 0.005 0.000 0.901 85 V CB 1.023 32.890 31.823 0.072 0.000 1.003 85 V HN 0.606 nan 8.190 nan 0.000 0.425 86 F N 0.778 120.782 119.950 0.090 0.000 2.620 86 F HA 0.770 5.304 4.527 0.011 0.000 0.320 86 F C 0.472 176.289 175.800 0.030 0.000 1.069 86 F CA -0.671 57.377 58.000 0.079 0.000 0.953 86 F CB 2.441 41.559 39.000 0.197 0.000 1.322 86 F HN 0.554 nan 8.300 nan 0.000 0.479 87 T N -1.622 113.055 114.554 0.204 0.000 2.888 87 T HA 0.722 5.079 4.350 0.011 0.000 0.284 87 T C -1.245 173.545 174.700 0.150 0.000 1.017 87 T CA -0.483 61.681 62.100 0.107 0.000 1.022 87 T CB 2.289 71.177 68.868 0.033 0.000 1.013 87 T HN 0.552 nan 8.240 nan 0.000 0.465 88 D N -0.032 120.420 120.400 0.087 0.000 2.768 88 D HA 0.396 5.043 4.640 0.011 0.000 0.327 88 D C -0.994 175.322 176.300 0.027 0.000 1.302 88 D CA -0.397 53.653 54.000 0.083 0.000 0.897 88 D CB 2.165 43.028 40.800 0.105 0.000 1.420 88 D HN 0.755 nan 8.370 nan 0.000 0.494 89 S N -0.111 115.600 115.700 0.019 0.000 2.480 89 S HA 0.685 5.162 4.470 0.011 0.000 0.286 89 S C -0.427 174.121 174.600 -0.087 0.000 1.180 89 S CA -0.533 57.635 58.200 -0.052 0.000 1.075 89 S CB 1.224 64.405 63.200 -0.032 0.000 0.996 89 S HN 0.236 nan 8.310 nan 0.000 0.487 90 V N 3.249 123.099 119.914 -0.107 0.000 2.483 90 V HA 0.515 4.642 4.120 0.011 0.000 0.297 90 V C -0.261 175.778 176.094 -0.092 0.000 1.027 90 V CA -0.498 61.731 62.300 -0.118 0.000 0.855 90 V CB 1.909 33.665 31.823 -0.111 0.000 0.995 90 V HN 1.057 nan 8.190 nan 0.000 0.424 91 T N 4.396 118.861 114.554 -0.148 0.000 2.792 91 T HA 0.673 5.030 4.350 0.011 0.000 0.280 91 T C -0.587 173.987 174.700 -0.210 0.000 0.990 91 T CA -0.446 61.584 62.100 -0.117 0.000 0.960 91 T CB 1.691 70.517 68.868 -0.069 0.000 0.939 91 T HN 0.342 nan 8.240 nan 0.000 0.439 92 V N 2.292 122.076 119.914 -0.217 0.000 2.525 92 V HA 0.622 4.749 4.120 0.011 0.000 0.299 92 V C 0.908 176.968 176.094 -0.057 0.000 1.034 92 V CA -0.626 61.511 62.300 -0.271 0.000 0.863 92 V CB 1.395 32.757 31.823 -0.769 0.000 0.999 92 V HN 1.188 nan 8.190 nan 0.000 0.423 93 G N 3.606 112.424 108.800 0.029 0.000 2.390 93 G HA2 0.044 4.011 3.960 0.011 0.000 0.299 93 G HA3 0.044 4.011 3.960 0.011 0.000 0.299 93 G C 1.233 176.199 174.900 0.109 0.000 1.002 93 G CA 0.964 46.133 45.100 0.116 0.000 0.979 93 G HN 2.406 nan 8.290 nan 0.000 0.513 94 G N -3.283 105.553 108.800 0.060 0.000 2.184 94 G HA2 -0.065 3.902 3.960 0.011 0.000 0.264 94 G HA3 -0.065 3.902 3.960 0.011 0.000 0.264 94 G C 0.381 175.318 174.900 0.062 0.000 0.975 94 G CA 0.555 45.688 45.100 0.055 0.000 0.642 94 G HN 1.650 nan 8.290 nan 0.000 0.536 95 V N 1.593 121.555 119.914 0.079 0.000 2.370 95 V HA 0.610 4.737 4.120 0.011 0.000 0.279 95 V C 0.456 176.606 176.094 0.094 0.000 1.029 95 V CA 0.052 62.406 62.300 0.090 0.000 0.870 95 V CB 1.628 33.523 31.823 0.120 0.000 0.984 95 V HN 0.275 nan 8.190 nan 0.000 0.451 96 T N 4.571 119.129 114.554 0.007 0.000 2.771 96 T HA 0.638 4.995 4.350 0.011 0.000 0.281 96 T C 0.090 174.673 174.700 -0.195 0.000 0.982 96 T CA -0.277 61.764 62.100 -0.098 0.000 0.978 96 T CB 1.483 70.202 68.868 -0.248 0.000 0.930 96 T HN 0.843 nan 8.240 nan 0.000 0.447 97 A N 3.568 126.306 122.820 -0.136 0.000 2.252 97 A HA 0.577 4.904 4.320 0.011 0.000 0.309 97 A C -0.507 176.934 177.584 -0.239 0.000 1.285 97 A CA -0.586 51.346 52.037 -0.176 0.000 0.900 97 A CB -0.165 18.775 19.000 -0.099 0.000 1.157 97 A HN 0.941 nan 8.150 nan 0.000 0.536 98 H N 0.752 119.808 119.070 -0.024 0.000 2.487 98 H HA 0.482 5.045 4.556 0.012 0.000 0.333 98 H C 1.279 176.596 175.328 -0.018 0.000 1.114 98 H CA 0.780 56.821 56.048 -0.011 0.000 1.310 98 H CB 1.339 31.094 29.762 -0.011 0.000 1.462 98 H HN 1.175 nan 8.280 nan 0.000 0.516 99 G N 2.057 110.919 108.800 0.103 0.000 2.198 99 G HA2 -0.331 3.636 3.960 0.011 0.000 0.260 99 G HA3 -0.331 3.636 3.960 0.011 0.000 0.260 99 G C 0.235 175.143 174.900 0.013 0.000 1.025 99 G CA 0.319 45.450 45.100 0.050 0.000 0.769 99 G HN 0.694 nan 8.290 nan 0.000 0.507 100 Q N 0.373 120.174 119.800 0.001 0.000 2.332 100 Q HA 0.650 4.996 4.340 0.011 0.000 0.263 100 Q C 0.592 176.580 176.000 -0.019 0.000 0.979 100 Q CA 0.504 56.298 55.803 -0.015 0.000 0.885 100 Q CB 0.828 29.565 28.738 -0.002 0.000 1.218 100 Q HN 1.234 nan 8.270 nan 0.000 0.405 101 A N 3.926 126.728 122.820 -0.029 0.000 2.454 101 A HA 0.476 4.803 4.320 0.011 0.000 0.260 101 A C -0.810 176.740 177.584 -0.056 0.000 1.106 101 A CA -0.471 51.546 52.037 -0.032 0.000 0.780 101 A CB 0.387 19.364 19.000 -0.039 0.000 1.044 101 A HN 0.569 nan 8.150 nan 0.000 0.498 102 V N 4.297 124.194 119.914 -0.029 0.000 2.378 102 V HA 0.228 4.355 4.120 0.011 0.000 0.288 102 V C -0.122 175.968 176.094 -0.006 0.000 1.016 102 V CA -0.437 61.808 62.300 -0.093 0.000 0.840 102 V CB 1.368 33.061 31.823 -0.216 0.000 0.994 102 V HN 0.971 nan 8.190 nan 0.000 0.431 103 Q N 3.561 123.252 119.800 -0.181 0.000 2.361 103 Q HA 0.597 4.944 4.340 0.011 0.000 0.250 103 Q C 0.172 176.206 176.000 0.056 0.000 1.023 103 Q CA -0.234 55.335 55.803 -0.390 0.000 0.915 103 Q CB 1.474 29.370 28.738 -1.403 0.000 1.238 103 Q HN 0.872 nan 8.270 nan 0.000 0.451 104 A N 2.265 125.384 122.820 0.498 0.000 2.362 104 A HA 0.577 4.904 4.320 0.011 0.000 0.276 104 A C 0.083 178.077 177.584 0.683 0.000 1.153 104 A CA -0.426 51.953 52.037 0.571 0.000 0.813 104 A CB 0.468 19.818 19.000 0.584 0.000 1.081 104 A HN 0.767 nan 8.150 nan 0.000 0.507 105 A N 2.173 125.322 122.820 0.548 0.000 2.440 105 A HA 0.435 4.762 4.320 0.011 0.000 0.251 105 A C 0.682 178.327 177.584 0.102 0.000 1.089 105 A CA -0.111 52.124 52.037 0.331 0.000 0.779 105 A CB 0.255 19.324 19.000 0.115 0.000 1.022 105 A HN 0.943 nan 8.150 nan 0.000 0.492 106 Q N -0.180 119.587 119.800 -0.055 0.000 2.353 106 Q HA 0.102 4.448 4.340 0.011 0.000 0.240 106 Q C -0.419 175.503 176.000 -0.130 0.000 0.868 106 Q CA 0.487 56.249 55.803 -0.068 0.000 0.944 106 Q CB 0.524 29.215 28.738 -0.078 0.000 1.104 106 Q HN 0.861 nan 8.270 nan 0.000 0.531 107 Q N 0.775 120.441 119.800 -0.222 0.000 2.345 107 Q HA 0.541 4.888 4.340 0.011 0.000 0.275 107 Q C -0.925 174.921 176.000 -0.258 0.000 1.063 107 Q CA -0.543 55.138 55.803 -0.203 0.000 0.819 107 Q CB 2.846 31.462 28.738 -0.203 0.000 1.356 107 Q HN 0.178 nan 8.270 nan 0.000 0.418 108 I N -1.914 118.558 120.570 -0.162 0.000 2.802 108 I HA 0.631 4.808 4.170 0.011 0.000 0.298 108 I C 0.069 176.233 176.117 0.078 0.000 1.176 108 I CA -0.928 60.314 61.300 -0.096 0.000 1.025 108 I CB 2.265 40.174 38.000 -0.152 0.000 1.243 108 I HN 0.607 nan 8.210 nan 0.000 0.424 109 S N 3.429 119.268 115.700 0.230 0.000 2.645 109 S HA 0.610 5.087 4.470 0.011 0.000 0.266 109 S C 1.324 176.019 174.600 0.158 0.000 1.258 109 S CA -0.091 58.200 58.200 0.152 0.000 0.990 109 S CB 1.592 64.871 63.200 0.132 0.000 0.967 109 S HN 1.054 nan 8.310 nan 0.000 0.556 110 A N 0.756 123.629 122.820 0.087 0.000 1.948 110 A HA -0.177 4.150 4.320 0.011 0.000 0.220 110 A C 2.237 179.863 177.584 0.069 0.000 1.177 110 A CA 2.070 54.157 52.037 0.082 0.000 0.636 110 A CB -1.345 17.684 19.000 0.047 0.000 0.815 110 A HN 0.890 nan 8.150 nan 0.000 0.449 111 Q N -0.938 118.846 119.800 -0.027 0.000 2.112 111 Q HA -0.181 4.166 4.340 0.011 0.000 0.206 111 Q C 1.712 177.667 176.000 -0.076 0.000 0.987 111 Q CA 2.191 57.912 55.803 -0.136 0.000 0.858 111 Q CB -0.501 28.035 28.738 -0.338 0.000 0.905 111 Q HN 0.797 nan 8.270 nan 0.000 0.420 112 F N 0.350 120.439 119.950 0.230 0.000 2.234 112 F HA -0.112 4.422 4.527 0.011 0.000 0.296 112 F C 2.343 178.387 175.800 0.406 0.000 1.089 112 F CA 0.728 58.944 58.000 0.360 0.000 1.343 112 F CB -0.194 39.068 39.000 0.435 0.000 1.040 112 F HN 0.055 nan 8.300 nan 0.000 0.498 113 Q N 0.401 120.469 119.800 0.447 0.000 2.077 113 Q HA -0.288 4.059 4.340 0.011 0.000 0.206 113 Q C 2.017 178.224 176.000 0.344 0.000 0.989 113 Q CA 1.971 57.997 55.803 0.373 0.000 0.853 113 Q CB -0.433 28.443 28.738 0.230 0.000 0.907 113 Q HN 0.557 nan 8.270 nan 0.000 0.418 114 Q N 0.271 120.217 119.800 0.244 0.000 2.378 114 Q HA -0.056 4.290 4.340 0.011 0.000 0.205 114 Q C 0.041 176.150 176.000 0.181 0.000 0.954 114 Q CA 0.322 56.229 55.803 0.175 0.000 0.901 114 Q CB 0.236 29.036 28.738 0.103 0.000 0.981 114 Q HN 0.146 nan 8.270 nan 0.000 0.483 115 D N 0.692 121.243 120.400 0.252 0.000 2.411 115 D HA -0.002 4.644 4.640 0.011 0.000 0.225 115 D C 0.498 176.922 176.300 0.206 0.000 1.156 115 D CA -0.045 54.079 54.000 0.206 0.000 0.874 115 D CB 0.965 41.897 40.800 0.220 0.000 1.034 115 D HN 0.114 nan 8.370 nan 0.000 0.502 116 T N 0.500 115.067 114.554 0.023 0.000 3.169 116 T HA 0.028 4.385 4.350 0.011 0.000 0.250 116 T C 1.108 175.679 174.700 -0.216 0.000 1.111 116 T CA -0.169 61.775 62.100 -0.259 0.000 1.010 116 T CB -0.065 68.608 68.868 -0.326 0.000 0.984 116 T HN 0.153 nan 8.240 nan 0.000 0.537 117 N N 2.632 121.294 118.700 -0.063 0.000 2.331 117 N HA 0.017 4.764 4.740 0.011 0.000 0.180 117 N C 0.483 175.966 175.510 -0.044 0.000 1.019 117 N CA 0.764 53.783 53.050 -0.052 0.000 0.881 117 N CB -0.151 38.330 38.487 -0.010 0.000 0.972 117 N HN 0.821 nan 8.380 nan 0.000 0.435 118 N N -0.835 117.866 118.700 0.002 0.000 2.405 118 N HA 0.232 4.979 4.740 0.011 0.000 0.285 118 N C -1.120 174.357 175.510 -0.055 0.000 1.262 118 N CA -0.616 52.427 53.050 -0.012 0.000 0.773 118 N CB 1.260 39.759 38.487 0.019 0.000 1.490 118 N HN -0.300 nan 8.380 nan 0.000 0.486 119 D N -0.879 119.453 120.400 -0.113 0.000 2.501 119 D HA 0.361 5.008 4.640 0.011 0.000 0.224 119 D C 0.302 176.560 176.300 -0.069 0.000 1.202 119 D CA 0.237 54.122 54.000 -0.192 0.000 0.829 119 D CB 0.452 41.201 40.800 -0.086 0.000 1.023 119 D HN 0.840 nan 8.370 nan 0.000 0.499 120 G N 0.154 108.805 108.800 -0.248 0.000 2.325 120 G HA2 0.162 4.129 3.960 0.011 0.000 0.285 120 G HA3 0.162 4.129 3.960 0.011 0.000 0.285 120 G C -2.060 172.388 174.900 -0.754 0.000 1.303 120 G CA -0.988 43.583 45.100 -0.882 0.000 0.970 120 G HN 0.034 nan 8.290 nan 0.000 0.490 121 L N -0.407 120.199 121.223 -1.029 0.000 2.370 121 L HA 0.852 5.199 4.340 0.011 0.000 0.266 121 L C -0.386 176.244 176.870 -0.400 0.000 1.002 121 L CA -0.710 53.813 54.840 -0.527 0.000 0.818 121 L CB 1.967 43.770 42.059 -0.427 0.000 1.325 121 L HN 0.764 nan 8.230 nan 0.000 0.418 122 L N 1.569 122.619 121.223 -0.289 0.000 2.316 122 L HA 0.768 5.115 4.340 0.011 0.000 0.280 122 L C 0.152 176.830 176.870 -0.320 0.000 1.006 122 L CA -0.262 54.327 54.840 -0.419 0.000 0.836 122 L CB 1.241 42.827 42.059 -0.788 0.000 1.221 122 L HN 0.681 nan 8.230 nan 0.000 0.418 123 G N 4.634 113.331 108.800 -0.172 0.000 2.390 123 G HA2 0.433 4.400 3.960 0.011 0.000 0.270 123 G HA3 0.433 4.400 3.960 0.011 0.000 0.270 123 G C 0.072 174.916 174.900 -0.092 0.000 1.211 123 G CA -0.396 44.678 45.100 -0.042 0.000 0.842 123 G HN 0.728 nan 8.290 nan 0.000 0.519 124 L N 1.675 122.869 121.223 -0.049 0.000 3.184 124 L HA 0.315 4.662 4.340 0.011 0.000 0.283 124 L C 1.579 178.580 176.870 0.217 0.000 1.218 124 L CA -0.303 54.489 54.840 -0.081 0.000 1.028 124 L CB 0.211 41.982 42.059 -0.480 0.000 1.400 124 L HN 0.611 nan 8.230 nan 0.000 0.591 125 A N -0.072 122.903 122.820 0.259 0.000 2.292 125 A HA 0.425 4.752 4.320 0.011 0.000 0.265 125 A C -0.280 177.330 177.584 0.043 0.000 1.133 125 A CA -0.160 52.046 52.037 0.282 0.000 0.807 125 A CB 0.037 19.223 19.000 0.309 0.000 1.102 125 A HN 0.079 nan 8.150 nan 0.000 0.502 126 F N -0.047 119.902 119.950 -0.003 0.000 2.506 126 F HA 0.142 4.676 4.527 0.012 0.000 0.351 126 F C 1.854 177.651 175.800 -0.006 0.000 1.136 126 F CA 0.870 58.848 58.000 -0.038 0.000 1.298 126 F CB 0.765 39.652 39.000 -0.188 0.000 1.145 126 F HN 0.507 nan 8.300 nan 0.000 0.593 127 S N 0.277 116.084 115.700 0.178 0.000 2.442 127 S HA -0.183 4.294 4.470 0.011 0.000 0.236 127 S C 2.141 176.784 174.600 0.073 0.000 1.007 127 S CA 1.167 59.428 58.200 0.102 0.000 0.965 127 S CB -0.459 62.790 63.200 0.081 0.000 0.773 127 S HN 0.766 nan 8.310 nan 0.000 0.504 128 S N 2.219 117.960 115.700 0.069 0.000 2.440 128 S HA -0.111 4.366 4.470 0.011 0.000 0.238 128 S C 1.441 176.034 174.600 -0.011 0.000 1.010 128 S CA 1.126 59.333 58.200 0.011 0.000 0.972 128 S CB -0.865 62.314 63.200 -0.035 0.000 0.774 128 S HN 0.814 nan 8.310 nan 0.000 0.501 129 I N -1.084 119.482 120.570 -0.008 0.000 3.927 129 I HA 0.329 4.506 4.170 0.011 0.000 0.332 129 I C 0.227 176.360 176.117 0.027 0.000 1.485 129 I CA -0.763 60.523 61.300 -0.024 0.000 1.131 129 I CB -0.255 37.676 38.000 -0.115 0.000 1.092 129 I HN 0.062 nan 8.210 nan 0.000 0.410 130 N N 2.641 121.367 118.700 0.044 0.000 2.454 130 N HA -0.065 4.681 4.740 0.011 0.000 0.254 130 N C 1.037 176.587 175.510 0.067 0.000 1.228 130 N CA 1.124 54.210 53.050 0.061 0.000 0.900 130 N CB 1.110 39.629 38.487 0.054 0.000 1.089 130 N HN 0.419 nan 8.380 nan 0.000 0.449 131 T N -0.331 114.280 114.554 0.096 0.000 3.107 131 T HA 0.096 4.453 4.350 0.011 0.000 0.249 131 T C 0.766 175.552 174.700 0.143 0.000 1.096 131 T CA -0.332 61.835 62.100 0.112 0.000 1.012 131 T CB -0.190 68.762 68.868 0.140 0.000 0.977 131 T HN 0.166 nan 8.240 nan 0.000 0.527 132 V N 2.498 122.501 119.914 0.149 0.000 2.655 132 V HA 0.202 4.328 4.120 0.011 0.000 0.300 132 V C 0.088 176.250 176.094 0.113 0.000 1.044 132 V CA 0.071 62.484 62.300 0.188 0.000 1.095 132 V CB 0.559 32.504 31.823 0.204 0.000 0.952 132 V HN 0.581 nan 8.190 nan 0.000 0.485 133 Q N 6.709 126.550 119.800 0.068 0.000 2.394 133 Q HA 0.385 4.732 4.340 0.011 0.000 0.273 133 Q C -1.975 173.815 176.000 -0.350 0.000 1.089 133 Q CA -1.783 53.968 55.803 -0.087 0.000 0.812 133 Q CB 2.563 31.260 28.738 -0.068 0.000 1.353 133 Q HN 0.415 nan 8.270 nan 0.000 0.438 134 P HA -0.086 nan 4.420 nan 0.000 0.240 134 P C -0.567 176.622 177.300 -0.185 0.000 1.190 134 P CA 0.720 63.622 63.100 -0.330 0.000 0.781 134 P CB 0.747 32.244 31.700 -0.337 0.000 0.931 135 Q N 0.527 120.247 119.800 -0.133 0.000 2.325 135 Q HA 0.338 4.685 4.340 0.011 0.000 0.270 135 Q C 0.055 176.146 176.000 0.151 0.000 1.020 135 Q CA -0.631 55.215 55.803 0.071 0.000 0.785 135 Q CB 2.009 30.837 28.738 0.152 0.000 1.259 135 Q HN 0.026 nan 8.270 nan 0.000 0.452 136 S N 2.504 118.256 115.700 0.087 0.000 2.584 136 S HA 0.203 4.680 4.470 0.011 0.000 0.270 136 S C 0.034 174.687 174.600 0.087 0.000 1.346 136 S CA -0.541 57.712 58.200 0.089 0.000 1.018 136 S CB 0.991 64.225 63.200 0.056 0.000 0.899 136 S HN 0.461 nan 8.310 nan 0.000 0.542 137 Q N 0.783 120.626 119.800 0.071 0.000 2.306 137 Q HA 0.484 4.831 4.340 0.011 0.000 0.269 137 Q C -0.062 175.953 176.000 0.026 0.000 1.053 137 Q CA -0.673 55.156 55.803 0.042 0.000 0.879 137 Q CB 1.578 30.332 28.738 0.026 0.000 1.344 137 Q HN 0.943 nan 8.270 nan 0.000 0.464 138 T N -2.043 112.516 114.554 0.008 0.000 2.909 138 T HA 0.392 4.749 4.350 0.011 0.000 0.289 138 T C 0.577 175.276 174.700 -0.001 0.000 1.005 138 T CA -0.631 61.471 62.100 0.004 0.000 1.084 138 T CB 0.780 69.637 68.868 -0.019 0.000 0.975 138 T HN 0.629 nan 8.240 nan 0.000 0.509 139 T N 0.698 115.264 114.554 0.020 0.000 2.802 139 T HA 0.172 4.529 4.350 0.011 0.000 0.305 139 T C 0.905 175.617 174.700 0.019 0.000 1.053 139 T CA -0.647 61.472 62.100 0.031 0.000 1.058 139 T CB 0.115 69.028 68.868 0.076 0.000 0.988 139 T HN 0.561 nan 8.240 nan 0.000 0.539 140 F N 1.240 121.111 119.950 -0.133 0.000 2.091 140 F HA -0.085 4.450 4.527 0.012 0.000 0.299 140 F C 1.820 177.558 175.800 -0.104 0.000 1.103 140 F CA 1.571 59.465 58.000 -0.176 0.000 1.228 140 F CB -0.703 38.114 39.000 -0.305 0.000 0.984 140 F HN 0.712 nan 8.300 nan 0.000 0.477 141 F N 1.109 120.944 119.950 -0.190 0.000 2.102 141 F HA -0.209 4.325 4.527 0.012 0.000 0.298 141 F C 2.247 177.962 175.800 -0.142 0.000 1.105 141 F CA 2.023 59.915 58.000 -0.181 0.000 1.239 141 F CB -0.547 38.466 39.000 0.021 0.000 0.991 141 F HN -0.082 nan 8.300 nan 0.000 0.474 142 D N -0.292 120.001 120.400 -0.178 0.000 2.178 142 D HA -0.138 4.509 4.640 0.011 0.000 0.201 142 D C 2.259 178.394 176.300 -0.274 0.000 0.980 142 D CA 1.760 55.617 54.000 -0.238 0.000 0.842 142 D CB -0.464 40.309 40.800 -0.045 0.000 0.948 142 D HN 0.309 nan 8.370 nan 0.000 0.472 143 T N 0.375 114.768 114.554 -0.269 0.000 2.746 143 T HA -0.105 4.252 4.350 0.011 0.000 0.267 143 T C 2.060 176.569 174.700 -0.319 0.000 1.039 143 T CA 1.513 63.460 62.100 -0.255 0.000 1.142 143 T CB -0.053 68.680 68.868 -0.224 0.000 0.866 143 T HN 0.185 nan 8.240 nan 0.000 0.444 144 V N -0.460 119.161 119.914 -0.489 0.000 3.650 144 V HA 0.340 4.467 4.120 0.011 0.000 0.271 144 V C 2.083 177.975 176.094 -0.336 0.000 1.281 144 V CA 0.504 62.549 62.300 -0.424 0.000 1.120 144 V CB -0.472 30.979 31.823 -0.621 0.000 0.856 144 V HN 0.259 nan 8.190 nan 0.000 0.443 145 K N 2.561 122.690 120.400 -0.451 0.000 2.052 145 K HA -0.288 4.039 4.320 0.011 0.000 0.215 145 K C 2.329 178.815 176.600 -0.189 0.000 1.053 145 K CA 2.704 58.727 56.287 -0.440 0.000 0.934 145 K CB -0.475 31.689 32.500 -0.561 0.000 0.717 145 K HN 0.759 nan 8.250 nan 0.000 0.450 146 S N -0.407 115.200 115.700 -0.154 0.000 2.447 146 S HA -0.109 4.368 4.470 0.011 0.000 0.233 146 S C 1.825 176.396 174.600 -0.048 0.000 1.006 146 S CA 1.330 59.484 58.200 -0.077 0.000 0.957 146 S CB -0.258 62.903 63.200 -0.066 0.000 0.773 146 S HN 0.458 nan 8.310 nan 0.000 0.507 147 S N 0.458 116.121 115.700 -0.062 0.000 2.548 147 S HA 0.362 4.839 4.470 0.011 0.000 0.215 147 S C 0.526 175.131 174.600 0.009 0.000 0.976 147 S CA -0.669 57.516 58.200 -0.025 0.000 0.908 147 S CB -0.550 62.632 63.200 -0.031 0.000 0.781 147 S HN 0.486 nan 8.310 nan 0.000 0.519 148 L N 1.197 122.432 121.223 0.021 0.000 2.436 148 L HA 0.446 4.793 4.340 0.011 0.000 0.265 148 L C 1.858 178.789 176.870 0.103 0.000 1.168 148 L CA -0.200 54.697 54.840 0.096 0.000 0.815 148 L CB 0.451 42.604 42.059 0.156 0.000 1.109 148 L HN 0.258 nan 8.230 nan 0.000 0.462 149 A N 2.282 125.180 122.820 0.132 0.000 1.940 149 A HA -0.120 4.207 4.320 0.011 0.000 0.219 149 A C 0.800 178.461 177.584 0.128 0.000 1.176 149 A CA 1.361 53.468 52.037 0.118 0.000 0.631 149 A CB -0.150 18.928 19.000 0.130 0.000 0.814 149 A HN 0.805 nan 8.150 nan 0.000 0.446 150 Q N -1.165 118.737 119.800 0.170 0.000 2.331 150 Q HA 0.353 4.699 4.340 0.011 0.000 0.272 150 Q C -2.845 173.282 176.000 0.212 0.000 1.062 150 Q CA -2.237 53.665 55.803 0.166 0.000 0.806 150 Q CB 2.628 31.467 28.738 0.167 0.000 1.312 150 Q HN 0.099 nan 8.270 nan 0.000 0.431 151 P HA 0.125 nan 4.420 nan 0.000 0.225 151 P C -1.302 176.301 177.300 0.506 0.000 1.813 151 P CA -0.077 63.180 63.100 0.262 0.000 1.013 151 P CB -0.287 31.505 31.700 0.153 0.000 1.961 152 L N -0.271 121.274 121.223 0.537 0.000 2.568 152 L HA 0.854 5.201 4.340 0.011 0.000 0.257 152 L C -0.949 176.073 176.870 0.254 0.000 1.024 152 L CA -1.570 53.469 54.840 0.332 0.000 0.854 152 L CB 1.165 43.287 42.059 0.106 0.000 1.460 152 L HN -0.023 nan 8.230 nan 0.000 0.409 153 F N -1.074 118.730 119.950 -0.243 0.000 2.629 153 F HA 1.067 5.600 4.527 0.011 0.000 0.316 153 F C -0.546 175.014 175.800 -0.401 0.000 1.081 153 F CA -0.784 56.932 58.000 -0.473 0.000 0.954 153 F CB 1.455 39.897 39.000 -0.930 0.000 1.337 153 F HN 0.912 nan 8.300 nan 0.000 0.474 154 A N 1.222 123.844 122.820 -0.329 0.000 2.556 154 A HA 0.837 5.164 4.320 0.011 0.000 0.294 154 A C -1.998 175.342 177.584 -0.406 0.000 1.091 154 A CA -0.770 50.959 52.037 -0.512 0.000 0.704 154 A CB 1.840 20.433 19.000 -0.677 0.000 1.300 154 A HN 1.650 nan 8.150 nan 0.000 0.406 155 V N 0.163 119.747 119.914 -0.549 0.000 2.841 155 V HA 0.840 4.966 4.120 0.011 0.000 0.310 155 V C -0.688 175.154 176.094 -0.420 0.000 1.090 155 V CA 0.136 62.150 62.300 -0.477 0.000 0.930 155 V CB 1.869 33.450 31.823 -0.404 0.000 1.014 155 V HN 2.021 nan 8.190 nan 0.000 0.425 156 A N 7.417 130.070 122.820 -0.278 0.000 2.409 156 A HA 0.759 5.086 4.320 0.011 0.000 0.300 156 A C -0.996 176.463 177.584 -0.208 0.000 1.273 156 A CA -0.490 51.493 52.037 -0.091 0.000 0.774 156 A CB 0.502 19.571 19.000 0.115 0.000 1.144 156 A HN 0.845 nan 8.150 nan 0.000 0.472 157 L N 2.551 123.620 121.223 -0.256 0.000 2.312 157 L HA 0.496 4.843 4.340 0.011 0.000 0.281 157 L C 0.225 177.037 176.870 -0.096 0.000 1.070 157 L CA -0.389 54.234 54.840 -0.360 0.000 0.805 157 L CB 1.415 43.052 42.059 -0.704 0.000 1.174 157 L HN 0.617 nan 8.230 nan 0.000 0.434 158 K N 0.419 120.870 120.400 0.086 0.000 2.352 158 K HA 0.372 4.699 4.320 0.011 0.000 0.240 158 K C -1.102 175.673 176.600 0.293 0.000 1.017 158 K CA -1.143 55.241 56.287 0.162 0.000 0.851 158 K CB 2.113 34.680 32.500 0.112 0.000 1.261 158 K HN 0.407 nan 8.250 nan 0.000 0.451 159 H N 2.361 121.507 119.070 0.126 0.000 2.723 159 H HA 0.032 4.591 4.556 0.005 0.000 0.294 159 H C -0.369 174.997 175.328 0.062 0.000 1.079 159 H CA 0.570 56.684 56.048 0.109 0.000 1.411 159 H CB 0.301 30.111 29.762 0.079 0.000 1.439 159 H HN 0.357 nan 8.280 nan 0.000 0.474 160 Q N 2.727 122.350 119.800 -0.296 0.000 2.434 160 Q HA -0.274 4.073 4.340 0.011 0.000 0.299 160 Q C -0.879 175.035 176.000 -0.144 0.000 1.286 160 Q CA 1.186 56.813 55.803 -0.294 0.000 0.872 160 Q CB -1.457 26.988 28.738 -0.488 0.000 1.193 160 Q HN 0.875 nan 8.270 nan 0.000 0.466 161 Q N -1.452 118.321 119.800 -0.046 0.000 2.435 161 Q HA 0.561 4.908 4.340 0.011 0.000 0.282 161 Q C -2.740 173.280 176.000 0.033 0.000 1.020 161 Q CA -2.019 53.777 55.803 -0.011 0.000 0.820 161 Q CB 1.814 30.554 28.738 0.004 0.000 1.436 161 Q HN -0.107 nan 8.270 nan 0.000 0.395 162 P HA 0.206 nan 4.420 nan 0.000 0.269 162 P C -0.569 176.758 177.300 0.046 0.000 1.209 162 P CA 0.105 63.226 63.100 0.035 0.000 0.776 162 P CB 0.691 32.401 31.700 0.016 0.000 0.876 163 G N 0.470 109.298 108.800 0.047 0.000 3.176 163 G HA2 0.706 4.673 3.960 0.011 0.000 0.272 163 G HA3 0.706 4.673 3.960 0.011 0.000 0.272 163 G C -1.052 173.831 174.900 -0.028 0.000 1.349 163 G CA -0.669 44.431 45.100 -0.000 0.000 0.953 163 G HN 0.502 nan 8.290 nan 0.000 0.559 164 V N -3.462 116.397 119.914 -0.093 0.000 3.078 164 V HA 0.773 4.900 4.120 0.011 0.000 0.311 164 V C -1.772 174.181 176.094 -0.235 0.000 1.138 164 V CA -1.382 60.888 62.300 -0.050 0.000 1.007 164 V CB 1.657 33.511 31.823 0.052 0.000 1.045 164 V HN 0.667 nan 8.190 nan 0.000 0.432 165 Y N 0.534 120.851 120.300 0.027 0.000 2.328 165 Y HA 0.609 5.167 4.550 0.012 0.000 0.333 165 Y C -0.270 175.632 175.900 0.004 0.000 0.958 165 Y CA -0.449 57.636 58.100 -0.025 0.000 1.167 165 Y CB 1.662 40.178 38.460 0.094 0.000 1.151 165 Y HN 0.683 nan 8.280 nan 0.000 0.470 166 D N 4.254 124.641 120.400 -0.023 0.000 2.280 166 D HA 0.241 4.888 4.640 0.011 0.000 0.236 166 D C -1.008 175.233 176.300 -0.098 0.000 1.082 166 D CA -0.093 53.892 54.000 -0.025 0.000 0.834 166 D CB 1.173 41.705 40.800 -0.446 0.000 1.100 166 D HN 0.287 nan 8.370 nan 0.000 0.486 167 F N 0.270 120.440 119.950 0.366 0.000 2.427 167 F HA 0.404 4.938 4.527 0.011 0.000 0.346 167 F C 1.502 177.572 175.800 0.449 0.000 1.120 167 F CA -0.224 58.018 58.000 0.403 0.000 1.033 167 F CB 2.008 41.248 39.000 0.400 0.000 1.126 167 F HN 0.567 nan 8.300 nan 0.000 0.462 168 G N 2.966 112.074 108.800 0.514 0.000 2.179 168 G HA2 -0.289 3.678 3.960 0.011 0.000 0.260 168 G HA3 -0.289 3.678 3.960 0.011 0.000 0.260 168 G C -0.348 174.833 174.900 0.469 0.000 0.977 168 G CA 0.340 45.712 45.100 0.453 0.000 0.641 168 G HN 0.972 nan 8.290 nan 0.000 0.533 169 F N -1.576 118.486 119.950 0.187 0.000 2.741 169 F HA 0.796 5.329 4.527 0.011 0.000 0.311 169 F C -1.096 174.802 175.800 0.162 0.000 1.149 169 F CA -2.699 55.392 58.000 0.153 0.000 0.930 169 F CB 0.755 39.837 39.000 0.136 0.000 1.312 169 F HN 0.050 nan 8.300 nan 0.000 0.450 170 I N 1.955 122.470 120.570 -0.092 0.000 2.404 170 I HA 0.296 4.473 4.170 0.011 0.000 0.293 170 I C -1.121 174.975 176.117 -0.035 0.000 0.992 170 I CA -0.567 60.692 61.300 -0.069 0.000 1.149 170 I CB 1.584 39.670 38.000 0.142 0.000 1.315 170 I HN 0.558 nan 8.210 nan 0.000 0.446 171 D N 4.107 124.450 120.400 -0.095 0.000 2.443 171 D HA 0.202 4.849 4.640 0.011 0.000 0.221 171 D C 0.663 176.828 176.300 -0.224 0.000 1.097 171 D CA -0.060 53.910 54.000 -0.049 0.000 0.865 171 D CB 1.380 42.164 40.800 -0.027 0.000 1.034 171 D HN 0.367 nan 8.370 nan 0.000 0.511 172 S N 1.369 116.950 115.700 -0.199 0.000 2.474 172 S HA -0.137 4.340 4.470 0.011 0.000 0.235 172 S C 1.838 176.003 174.600 -0.724 0.000 0.997 172 S CA 0.990 58.843 58.200 -0.579 0.000 0.949 172 S CB -0.009 63.003 63.200 -0.313 0.000 0.766 172 S HN 0.647 nan 8.310 nan 0.000 0.517 173 S N 0.857 116.315 115.700 -0.404 0.000 2.561 173 S HA 0.137 4.614 4.470 0.011 0.000 0.225 173 S C 1.364 175.752 174.600 -0.354 0.000 0.977 173 S CA 0.254 58.259 58.200 -0.325 0.000 0.926 173 S CB -0.089 63.009 63.200 -0.170 0.000 0.769 173 S HN 0.228 nan 8.310 nan 0.000 0.533 174 K N 0.685 120.793 120.400 -0.486 0.000 2.426 174 K HA 0.187 4.514 4.320 0.011 0.000 0.193 174 K C -0.184 176.246 176.600 -0.284 0.000 1.028 174 K CA 0.223 56.265 56.287 -0.408 0.000 1.047 174 K CB -0.021 32.099 32.500 -0.633 0.000 0.821 174 K HN 0.805 nan 8.250 nan 0.000 0.513 175 Y N -2.621 117.456 120.300 -0.371 0.000 2.644 175 Y HA 0.478 5.034 4.550 0.011 0.000 0.338 175 Y C -0.491 175.323 175.900 -0.144 0.000 1.119 175 Y CA -1.374 56.596 58.100 -0.217 0.000 1.060 175 Y CB 0.625 38.964 38.460 -0.202 0.000 1.294 175 Y HN -0.324 nan 8.280 nan 0.000 0.472 176 T N 1.965 116.575 114.554 0.093 0.000 2.829 176 T HA 0.596 4.953 4.350 0.011 0.000 0.282 176 T C 0.532 175.305 174.700 0.122 0.000 0.990 176 T CA 0.333 62.451 62.100 0.030 0.000 1.028 176 T CB 0.819 69.706 68.868 0.031 0.000 0.951 176 T HN 1.498 nan 8.240 nan 0.000 0.460 177 G N 3.244 112.078 108.800 0.056 0.000 2.539 177 G HA2 -0.188 3.779 3.960 0.011 0.000 0.256 177 G HA3 -0.188 3.779 3.960 0.011 0.000 0.256 177 G C -0.187 174.803 174.900 0.150 0.000 1.233 177 G CA -0.240 44.904 45.100 0.074 0.000 0.936 177 G HN 0.922 nan 8.290 nan 0.000 0.571 178 S N -0.466 115.293 115.700 0.099 0.000 2.638 178 S HA 0.720 5.197 4.470 0.011 0.000 0.298 178 S C 0.364 174.911 174.600 -0.089 0.000 1.111 178 S CA -0.665 57.592 58.200 0.094 0.000 1.027 178 S CB 1.652 64.877 63.200 0.042 0.000 1.064 178 S HN 0.679 nan 8.310 nan 0.000 0.525 179 L N 1.695 122.803 121.223 -0.192 0.000 2.417 179 L HA 0.332 4.679 4.340 0.011 0.000 0.268 179 L C 0.231 176.863 176.870 -0.396 0.000 1.158 179 L CA 0.015 54.553 54.840 -0.502 0.000 0.819 179 L CB 0.588 42.252 42.059 -0.658 0.000 1.112 179 L HN 0.567 nan 8.230 nan 0.000 0.458 180 T N 1.490 115.723 114.554 -0.535 0.000 2.779 180 T HA 0.457 4.814 4.350 0.011 0.000 0.280 180 T C -0.804 173.689 174.700 -0.346 0.000 0.987 180 T CA -0.358 61.558 62.100 -0.307 0.000 0.966 180 T CB 0.541 69.257 68.868 -0.253 0.000 0.933 180 T HN 0.140 nan 8.240 nan 0.000 0.442 181 Y N 1.180 121.426 120.300 -0.091 0.000 2.387 181 Y HA 0.621 5.178 4.550 0.012 0.000 0.330 181 Y C 0.971 176.866 175.900 -0.008 0.000 1.133 181 Y CA -0.476 57.574 58.100 -0.085 0.000 1.152 181 Y CB 1.986 40.392 38.460 -0.089 0.000 1.215 181 Y HN 0.492 nan 8.280 nan 0.000 0.466 182 T N 1.016 115.671 114.554 0.168 0.000 2.909 182 T HA 0.585 4.942 4.350 0.011 0.000 0.299 182 T C -0.185 174.609 174.700 0.157 0.000 1.073 182 T CA -0.634 61.559 62.100 0.155 0.000 0.999 182 T CB 0.826 69.795 68.868 0.167 0.000 1.098 182 T HN 0.905 nan 8.240 nan 0.000 0.477 183 G N 1.683 110.569 108.800 0.143 0.000 2.483 183 G HA2 0.501 4.468 3.960 0.011 0.000 0.248 183 G HA3 0.501 4.468 3.960 0.011 0.000 0.248 183 G C -0.541 174.468 174.900 0.181 0.000 1.248 183 G CA -0.224 44.956 45.100 0.134 0.000 0.838 183 G HN 0.711 nan 8.290 nan 0.000 0.566 184 V N 1.815 121.834 119.914 0.176 0.000 2.547 184 V HA 0.281 4.407 4.120 0.011 0.000 0.299 184 V C -0.536 175.605 176.094 0.079 0.000 1.040 184 V CA -0.640 61.786 62.300 0.210 0.000 0.913 184 V CB 1.918 33.930 31.823 0.315 0.000 0.992 184 V HN 0.798 nan 8.190 nan 0.000 0.449 185 D N 3.259 123.697 120.400 0.063 0.000 2.454 185 D HA 0.200 4.847 4.640 0.011 0.000 0.225 185 D C 0.466 176.686 176.300 -0.133 0.000 1.081 185 D CA -0.511 53.469 54.000 -0.032 0.000 0.864 185 D CB 0.748 41.552 40.800 0.008 0.000 1.040 185 D HN 0.581 nan 8.370 nan 0.000 0.517 186 N N 1.716 120.212 118.700 -0.340 0.000 2.276 186 N HA -0.082 4.665 4.740 0.011 0.000 0.212 186 N C 1.056 176.305 175.510 -0.434 0.000 1.127 186 N CA -0.053 52.618 53.050 -0.630 0.000 0.834 186 N CB 0.022 37.548 38.487 -1.602 0.000 1.014 186 N HN 0.216 nan 8.380 nan 0.000 0.491 187 S N -0.199 115.351 115.700 -0.249 0.000 2.419 187 S HA -0.123 4.354 4.470 0.011 0.000 0.233 187 S C 1.289 175.788 174.600 -0.168 0.000 1.016 187 S CA 0.736 58.827 58.200 -0.181 0.000 0.974 187 S CB -0.140 62.993 63.200 -0.112 0.000 0.786 187 S HN 0.152 nan 8.310 nan 0.000 0.492 188 Q N 0.400 120.098 119.800 -0.171 0.000 2.247 188 Q HA 0.350 4.697 4.340 0.011 0.000 0.204 188 Q C 1.305 177.016 176.000 -0.482 0.000 0.872 188 Q CA 0.531 56.207 55.803 -0.211 0.000 0.951 188 Q CB 0.147 28.848 28.738 -0.062 0.000 1.099 188 Q HN 0.769 nan 8.270 nan 0.000 0.501 189 G N 0.405 108.969 108.800 -0.393 0.000 2.159 189 G HA2 -0.267 3.700 3.960 0.011 0.000 0.256 189 G HA3 -0.267 3.700 3.960 0.011 0.000 0.256 189 G C -0.153 174.624 174.900 -0.205 0.000 0.977 189 G CA 0.071 44.976 45.100 -0.325 0.000 0.652 189 G HN 0.247 nan 8.290 nan 0.000 0.531 190 F N -1.606 118.414 119.950 0.117 0.000 2.509 190 F HA 0.738 5.273 4.527 0.012 0.000 0.334 190 F C 0.319 176.294 175.800 0.290 0.000 1.060 190 F CA -1.849 56.297 58.000 0.242 0.000 0.997 190 F CB 0.693 39.796 39.000 0.172 0.000 1.271 190 F HN -0.005 nan 8.300 nan 0.000 0.488 191 W N 1.444 123.173 121.300 0.714 0.000 1.912 191 W HA 0.427 5.095 4.660 0.012 0.000 0.399 191 W C 0.252 177.081 176.519 0.518 0.000 0.800 191 W CA -0.218 57.500 57.345 0.623 0.000 1.593 191 W CB 0.481 30.305 29.460 0.607 0.000 1.769 191 W HN 0.206 nan 8.180 nan 0.000 0.281 192 S N 3.276 119.291 115.700 0.526 0.000 2.525 192 S HA 0.727 5.204 4.470 0.011 0.000 0.278 192 S C -0.575 174.250 174.600 0.377 0.000 1.234 192 S CA -0.557 57.851 58.200 0.347 0.000 1.058 192 S CB 0.189 63.492 63.200 0.170 0.000 0.983 192 S HN 0.266 nan 8.310 nan 0.000 0.495 193 F N 1.992 122.045 119.950 0.171 0.000 2.664 193 F HA 0.653 5.187 4.527 0.011 0.000 0.317 193 F C -0.845 174.995 175.800 0.067 0.000 1.108 193 F CA -1.366 56.701 58.000 0.113 0.000 0.957 193 F CB 0.836 39.910 39.000 0.123 0.000 1.365 193 F HN 0.451 nan 8.300 nan 0.000 0.475 194 N N 0.347 119.149 118.700 0.170 0.000 2.405 194 N HA 0.626 5.373 4.740 0.011 0.000 0.299 194 N C -1.374 174.151 175.510 0.025 0.000 1.075 194 N CA -1.073 51.987 53.050 0.017 0.000 0.884 194 N CB 2.490 41.004 38.487 0.044 0.000 1.194 194 N HN 0.700 nan 8.380 nan 0.000 0.491 195 V N -0.684 119.124 119.914 -0.177 0.000 2.513 195 V HA 0.433 4.560 4.120 0.011 0.000 0.299 195 V C -0.020 175.948 176.094 -0.210 0.000 1.035 195 V CA -0.510 61.650 62.300 -0.234 0.000 0.889 195 V CB 1.926 33.508 31.823 -0.403 0.000 0.988 195 V HN 0.584 nan 8.190 nan 0.000 0.440 196 D N 2.450 122.768 120.400 -0.136 0.000 2.213 196 D HA 0.119 4.765 4.640 0.011 0.000 0.205 196 D C 0.977 177.222 176.300 -0.092 0.000 0.961 196 D CA 1.741 55.688 54.000 -0.088 0.000 0.853 196 D CB 0.604 41.367 40.800 -0.061 0.000 0.967 196 D HN 0.971 nan 8.370 nan 0.000 0.496 197 S N -1.196 114.432 115.700 -0.121 0.000 2.636 197 S HA 0.526 5.003 4.470 0.011 0.000 0.266 197 S C -1.441 173.116 174.600 -0.072 0.000 1.147 197 S CA -1.095 57.044 58.200 -0.103 0.000 0.815 197 S CB 1.304 64.420 63.200 -0.141 0.000 1.119 197 S HN 0.161 nan 8.310 nan 0.000 0.470 198 Y N -1.331 118.914 120.300 -0.092 0.000 2.581 198 Y HA 0.880 5.436 4.550 0.011 0.000 0.345 198 Y C -0.976 174.827 175.900 -0.161 0.000 1.036 198 Y CA -0.949 57.053 58.100 -0.164 0.000 1.042 198 Y CB 1.581 40.050 38.460 0.014 0.000 1.289 198 Y HN 0.676 nan 8.280 nan 0.000 0.471 199 T N 2.470 116.892 114.554 -0.220 0.000 2.890 199 T HA 0.716 5.073 4.350 0.011 0.000 0.295 199 T C -0.923 173.764 174.700 -0.022 0.000 0.993 199 T CA -0.477 61.526 62.100 -0.162 0.000 0.979 199 T CB 0.936 69.709 68.868 -0.159 0.000 0.967 199 T HN 0.941 nan 8.240 nan 0.000 0.441 200 A N 2.941 125.895 122.820 0.223 0.000 2.394 200 A HA 0.785 5.111 4.320 0.011 0.000 0.333 200 A C 1.173 178.876 177.584 0.198 0.000 1.397 200 A CA 0.161 52.451 52.037 0.423 0.000 0.884 200 A CB -0.523 18.845 19.000 0.614 0.000 1.147 200 A HN 1.352 nan 8.150 nan 0.000 0.505 201 G N 2.061 110.942 108.800 0.135 0.000 2.596 201 G HA2 -0.325 3.642 3.960 0.011 0.000 0.304 201 G HA3 -0.325 3.642 3.960 0.011 0.000 0.304 201 G C 1.286 176.182 174.900 -0.007 0.000 1.189 201 G CA 0.726 45.833 45.100 0.011 0.000 0.986 201 G HN 1.224 nan 8.290 nan 0.000 0.548 202 S N 1.688 117.371 115.700 -0.028 0.000 2.603 202 S HA 0.215 4.692 4.470 0.011 0.000 0.220 202 S C 0.796 175.381 174.600 -0.025 0.000 0.967 202 S CA 1.181 59.363 58.200 -0.030 0.000 0.920 202 S CB 0.047 63.225 63.200 -0.038 0.000 0.773 202 S HN 0.552 nan 8.310 nan 0.000 0.529 203 Q N 0.757 120.555 119.800 -0.004 0.000 2.340 203 Q HA 0.537 4.884 4.340 0.011 0.000 0.268 203 Q C -1.065 174.896 176.000 -0.066 0.000 1.031 203 Q CA -0.304 55.494 55.803 -0.008 0.000 0.804 203 Q CB 2.085 30.852 28.738 0.048 0.000 1.286 203 Q HN 0.039 nan 8.270 nan 0.000 0.448 204 S N 0.144 115.747 115.700 -0.161 0.000 2.621 204 S HA 0.916 5.393 4.470 0.011 0.000 0.302 204 S C -0.377 173.911 174.600 -0.519 0.000 1.093 204 S CA -0.616 57.361 58.200 -0.372 0.000 1.017 204 S CB 1.800 64.848 63.200 -0.253 0.000 1.077 204 S HN 0.756 nan 8.310 nan 0.000 0.517 205 G N 0.350 108.558 108.800 -0.988 0.000 2.788 205 G HA2 0.509 4.476 3.960 0.011 0.000 0.293 205 G HA3 0.509 4.476 3.960 0.011 0.000 0.293 205 G C -1.781 172.926 174.900 -0.320 0.000 1.392 205 G CA -0.747 44.018 45.100 -0.559 0.000 0.810 205 G HN 0.559 nan 8.290 nan 0.000 0.508 206 D N -0.173 120.250 120.400 0.037 0.000 2.368 206 D HA 0.384 5.031 4.640 0.011 0.000 0.240 206 D C 1.059 177.537 176.300 0.296 0.000 1.169 206 D CA 0.525 54.599 54.000 0.124 0.000 0.906 206 D CB 1.257 42.139 40.800 0.137 0.000 1.187 206 D HN 0.500 nan 8.370 nan 0.000 0.435 207 G N -0.444 108.440 108.800 0.140 0.000 2.653 207 G HA2 0.503 4.470 3.960 0.011 0.000 0.265 207 G HA3 0.503 4.470 3.960 0.011 0.000 0.265 207 G C -0.547 174.465 174.900 0.187 0.000 1.237 207 G CA -0.279 44.830 45.100 0.014 0.000 0.946 207 G HN 0.528 nan 8.290 nan 0.000 0.522 208 F N -2.634 117.379 119.950 0.105 0.000 3.122 208 F HA 0.673 5.206 4.527 0.011 0.000 0.325 208 F C -0.290 175.537 175.800 0.045 0.000 1.162 208 F CA -0.943 57.101 58.000 0.073 0.000 0.876 208 F CB 0.938 39.975 39.000 0.063 0.000 1.429 208 F HN 0.736 nan 8.300 nan 0.000 0.484 209 S N -0.214 115.696 115.700 0.350 0.000 2.648 209 S HA 1.018 5.495 4.470 0.011 0.000 0.305 209 S C -0.582 174.174 174.600 0.260 0.000 1.094 209 S CA -0.256 58.029 58.200 0.141 0.000 0.983 209 S CB 1.609 64.853 63.200 0.073 0.000 1.101 209 S HN 1.767 nan 8.310 nan 0.000 0.514 210 G N -0.142 108.643 108.800 -0.025 0.000 2.608 210 G HA2 0.603 4.569 3.960 0.011 0.000 0.291 210 G HA3 0.603 4.569 3.960 0.011 0.000 0.291 210 G C -1.282 173.602 174.900 -0.027 0.000 1.425 210 G CA -0.783 44.414 45.100 0.162 0.000 0.787 210 G HN 1.321 nan 8.290 nan 0.000 0.484 211 I N -1.793 118.932 120.570 0.259 0.000 2.562 211 I HA 0.860 5.036 4.170 0.011 0.000 0.301 211 I C 0.218 176.689 176.117 0.589 0.000 1.003 211 I CA -1.285 60.226 61.300 0.352 0.000 1.127 211 I CB 2.385 40.474 38.000 0.147 0.000 1.304 211 I HN 0.662 nan 8.210 nan 0.000 0.446 212 A N 3.628 126.885 122.820 0.728 0.000 2.310 212 A HA 0.428 4.755 4.320 0.011 0.000 0.300 212 A C -0.770 177.181 177.584 0.611 0.000 1.269 212 A CA -0.135 52.319 52.037 0.695 0.000 0.909 212 A CB -0.006 19.326 19.000 0.553 0.000 1.144 212 A HN 0.748 nan 8.150 nan 0.000 0.540 213 D N 2.576 123.273 120.400 0.496 0.000 2.421 213 D HA 0.242 4.889 4.640 0.011 0.000 0.254 213 D C 1.350 177.844 176.300 0.324 0.000 1.238 213 D CA 0.278 54.512 54.000 0.390 0.000 0.919 213 D CB 1.099 42.089 40.800 0.317 0.000 1.152 213 D HN 0.464 nan 8.370 nan 0.000 0.552 214 T N -0.197 114.534 114.554 0.295 0.000 3.007 214 T HA -0.002 4.355 4.350 0.011 0.000 0.270 214 T C 1.673 176.518 174.700 0.241 0.000 1.107 214 T CA 0.781 63.026 62.100 0.243 0.000 1.118 214 T CB 0.019 69.040 68.868 0.255 0.000 0.889 214 T HN 0.314 nan 8.240 nan 0.000 0.506 215 G N 0.404 109.348 108.800 0.239 0.000 2.985 215 G HA2 0.261 4.227 3.960 0.011 0.000 0.209 215 G HA3 0.261 4.227 3.960 0.011 0.000 0.209 215 G C 0.233 175.246 174.900 0.188 0.000 1.165 215 G CA -0.184 45.043 45.100 0.212 0.000 0.776 215 G HN 0.492 nan 8.290 nan 0.000 0.541 216 T N 0.312 114.983 114.554 0.194 0.000 2.779 216 T HA 0.350 4.706 4.350 0.011 0.000 0.280 216 T C 1.394 176.185 174.700 0.151 0.000 0.987 216 T CA -0.349 61.839 62.100 0.147 0.000 0.966 216 T CB 1.853 70.796 68.868 0.125 0.000 0.933 216 T HN -0.011 nan 8.240 nan 0.000 0.442 217 T N 3.380 118.001 114.554 0.111 0.000 2.777 217 T HA 0.086 4.443 4.350 0.011 0.000 0.266 217 T C 0.982 175.727 174.700 0.075 0.000 1.040 217 T CA 1.046 63.217 62.100 0.119 0.000 1.141 217 T CB -0.071 68.815 68.868 0.029 0.000 0.868 217 T HN 0.337 nan 8.240 nan 0.000 0.444 218 L N 0.053 121.271 121.223 -0.008 0.000 2.421 218 L HA 0.600 4.947 4.340 0.011 0.000 0.267 218 L C -0.563 176.291 176.870 -0.026 0.000 1.036 218 L CA -1.303 53.512 54.840 -0.042 0.000 0.829 218 L CB 0.632 42.611 42.059 -0.134 0.000 1.437 218 L HN 0.061 nan 8.230 nan 0.000 0.488 219 L N 1.874 123.044 121.223 -0.087 0.000 2.264 219 L HA 0.430 4.777 4.340 0.011 0.000 0.287 219 L C -0.904 175.793 176.870 -0.289 0.000 1.039 219 L CA 0.067 54.797 54.840 -0.183 0.000 0.829 219 L CB 0.334 42.279 42.059 -0.190 0.000 1.211 219 L HN 0.273 nan 8.230 nan 0.000 0.427 220 L N 6.643 127.683 121.223 -0.304 0.000 2.272 220 L HA 0.545 4.892 4.340 0.011 0.000 0.289 220 L C -0.428 176.184 176.870 -0.430 0.000 1.032 220 L CA -0.356 54.300 54.840 -0.307 0.000 0.810 220 L CB 1.071 42.994 42.059 -0.227 0.000 1.205 220 L HN 0.559 nan 8.230 nan 0.000 0.422 221 L N 1.072 122.038 121.223 -0.429 0.000 2.257 221 L HA 0.542 4.889 4.340 0.011 0.000 0.257 221 L C -0.382 176.236 176.870 -0.421 0.000 1.033 221 L CA -1.200 53.321 54.840 -0.532 0.000 0.835 221 L CB 1.609 43.297 42.059 -0.618 0.000 1.398 221 L HN 0.435 nan 8.230 nan 0.000 0.429 222 D N 0.369 120.481 120.400 -0.480 0.000 2.443 222 D HA -0.019 4.628 4.640 0.011 0.000 0.239 222 D C 0.199 176.364 176.300 -0.226 0.000 1.136 222 D CA 0.161 53.965 54.000 -0.327 0.000 0.879 222 D CB 1.193 41.807 40.800 -0.310 0.000 1.195 222 D HN 0.486 nan 8.370 nan 0.000 0.443 223 D N 0.100 120.417 120.400 -0.139 0.000 2.190 223 D HA -0.178 4.469 4.640 0.011 0.000 0.200 223 D C 1.999 178.271 176.300 -0.045 0.000 0.992 223 D CA 1.453 55.415 54.000 -0.063 0.000 0.854 223 D CB 0.012 40.796 40.800 -0.027 0.000 0.936 223 D HN 0.367 nan 8.370 nan 0.000 0.462 224 S N -0.478 115.185 115.700 -0.060 0.000 2.382 224 S HA -0.137 4.340 4.470 0.011 0.000 0.228 224 S C 2.106 176.692 174.600 -0.024 0.000 1.027 224 S CA 1.067 59.255 58.200 -0.019 0.000 0.991 224 S CB -0.581 62.618 63.200 -0.003 0.000 0.823 224 S HN 0.120 nan 8.310 nan 0.000 0.469 225 V N 1.801 121.644 119.914 -0.117 0.000 2.307 225 V HA -0.103 4.024 4.120 0.011 0.000 0.245 225 V C 2.731 178.758 176.094 -0.110 0.000 1.045 225 V CA 1.572 63.769 62.300 -0.172 0.000 1.024 225 V CB -0.887 30.657 31.823 -0.465 0.000 0.651 225 V HN 0.470 nan 8.190 nan 0.000 0.449 226 V N 0.313 120.147 119.914 -0.133 0.000 2.287 226 V HA -0.275 3.852 4.120 0.011 0.000 0.248 226 V C 2.582 178.672 176.094 -0.006 0.000 1.053 226 V CA 2.426 64.684 62.300 -0.071 0.000 1.027 226 V CB -0.975 30.836 31.823 -0.020 0.000 0.646 226 V HN 0.571 nan 8.190 nan 0.000 0.447 227 S N -0.440 115.270 115.700 0.017 0.000 2.359 227 S HA -0.358 4.119 4.470 0.011 0.000 0.224 227 S C 2.023 176.645 174.600 0.037 0.000 1.035 227 S CA 2.110 60.339 58.200 0.047 0.000 1.018 227 S CB -0.467 62.774 63.200 0.068 0.000 0.876 227 S HN 0.746 nan 8.310 nan 0.000 0.448 228 Q N -0.316 119.512 119.800 0.047 0.000 2.135 228 Q HA -0.221 4.126 4.340 0.011 0.000 0.204 228 Q C 1.985 177.997 176.000 0.021 0.000 0.981 228 Q CA 1.486 57.326 55.803 0.062 0.000 0.856 228 Q CB -0.295 28.520 28.738 0.128 0.000 0.902 228 Q HN 0.674 nan 8.270 nan 0.000 0.425 229 Y N -0.100 120.122 120.300 -0.131 0.000 2.089 229 Y HA -0.268 4.287 4.550 0.009 0.000 0.282 229 Y C 1.542 177.217 175.900 -0.375 0.000 1.139 229 Y CA 2.093 60.022 58.100 -0.285 0.000 1.123 229 Y CB -0.471 37.686 38.460 -0.504 0.000 0.980 229 Y HN 0.181 nan 8.280 nan 0.000 0.493 230 Y N -0.193 120.031 120.300 -0.126 0.000 2.439 230 Y HA -0.160 4.395 4.550 0.009 0.000 0.292 230 Y C 2.819 178.633 175.900 -0.142 0.000 1.130 230 Y CA 0.968 58.942 58.100 -0.210 0.000 1.254 230 Y CB -0.470 37.729 38.460 -0.436 0.000 1.000 230 Y HN 0.273 nan 8.280 nan 0.000 0.554 231 S N -0.033 115.664 115.700 -0.006 0.000 2.469 231 S HA -0.233 4.244 4.470 0.011 0.000 0.238 231 S C 1.361 175.931 174.600 -0.049 0.000 0.998 231 S CA 1.250 59.452 58.200 0.005 0.000 0.957 231 S CB -0.308 62.899 63.200 0.010 0.000 0.764 231 S HN 0.594 nan 8.310 nan 0.000 0.514 232 Q N 0.312 120.022 119.800 -0.151 0.000 2.247 232 Q HA 0.318 4.665 4.340 0.011 0.000 0.204 232 Q C -0.801 175.078 176.000 -0.203 0.000 0.872 232 Q CA -0.103 55.588 55.803 -0.186 0.000 0.951 232 Q CB 0.939 29.516 28.738 -0.267 0.000 1.099 232 Q HN 0.403 nan 8.270 nan 0.000 0.501 233 V N 1.091 120.911 119.914 -0.156 0.000 2.313 233 V HA 0.183 4.310 4.120 0.011 0.000 0.278 233 V C 0.114 176.215 176.094 0.011 0.000 1.017 233 V CA -0.591 61.645 62.300 -0.107 0.000 0.823 233 V CB 1.523 33.298 31.823 -0.080 0.000 1.010 233 V HN 0.048 nan 8.190 nan 0.000 0.443 234 S N 3.677 119.375 115.700 -0.003 0.000 2.544 234 S HA 0.382 4.859 4.470 0.011 0.000 0.290 234 S C 1.352 176.005 174.600 0.088 0.000 1.276 234 S CA 1.070 59.292 58.200 0.037 0.000 1.075 234 S CB 0.342 63.555 63.200 0.023 0.000 0.849 234 S HN 1.595 nan 8.310 nan 0.000 0.494 235 G N 2.619 111.477 108.800 0.097 0.000 2.184 235 G HA2 -0.213 3.754 3.960 0.011 0.000 0.264 235 G HA3 -0.213 3.754 3.960 0.011 0.000 0.264 235 G C 0.256 175.253 174.900 0.163 0.000 0.975 235 G CA 0.054 45.223 45.100 0.115 0.000 0.642 235 G HN 1.293 nan 8.290 nan 0.000 0.536 236 A N 0.175 123.128 122.820 0.221 0.000 2.540 236 A HA 0.544 4.871 4.320 0.011 0.000 0.239 236 A C 0.614 178.334 177.584 0.226 0.000 1.061 236 A CA 1.453 53.674 52.037 0.307 0.000 0.758 236 A CB 0.137 19.380 19.000 0.405 0.000 0.991 236 A HN 1.633 nan 8.150 nan 0.000 0.502 237 Q N 1.856 121.742 119.800 0.143 0.000 2.435 237 Q HA 0.443 4.790 4.340 0.011 0.000 0.282 237 Q C -1.410 174.452 176.000 -0.231 0.000 1.020 237 Q CA -0.928 54.865 55.803 -0.017 0.000 0.820 237 Q CB 1.012 29.739 28.738 -0.018 0.000 1.436 237 Q HN 0.739 nan 8.270 nan 0.000 0.395 238 Q N 1.019 120.566 119.800 -0.423 0.000 2.293 238 Q HA 0.295 4.641 4.340 0.011 0.000 0.251 238 Q C -1.108 174.728 176.000 -0.274 0.000 0.930 238 Q CA -0.117 55.370 55.803 -0.527 0.000 0.893 238 Q CB 0.975 29.348 28.738 -0.608 0.000 1.215 238 Q HN 0.528 nan 8.270 nan 0.000 0.425 239 D N 0.473 120.734 120.400 -0.233 0.000 2.476 239 D HA 0.081 4.727 4.640 0.011 0.000 0.251 239 D C 0.450 176.670 176.300 -0.134 0.000 1.291 239 D CA -0.396 53.514 54.000 -0.150 0.000 0.939 239 D CB 1.246 41.973 40.800 -0.122 0.000 1.221 239 D HN 0.491 nan 8.370 nan 0.000 0.567 240 S N 3.379 119.009 115.700 -0.116 0.000 2.419 240 S HA -0.157 4.320 4.470 0.011 0.000 0.233 240 S C 1.406 175.961 174.600 -0.074 0.000 1.016 240 S CA 0.554 58.696 58.200 -0.096 0.000 0.974 240 S CB -0.104 63.047 63.200 -0.082 0.000 0.786 240 S HN 0.456 nan 8.310 nan 0.000 0.492 241 N N 2.928 121.587 118.700 -0.067 0.000 2.084 241 N HA -0.005 4.742 4.740 0.011 0.000 0.190 241 N C 1.987 177.466 175.510 -0.051 0.000 1.030 241 N CA 1.671 54.690 53.050 -0.051 0.000 0.849 241 N CB -0.867 37.594 38.487 -0.045 0.000 1.012 241 N HN 0.620 nan 8.380 nan 0.000 0.423 242 A N -0.306 122.475 122.820 -0.066 0.000 1.898 242 A HA 0.312 4.639 4.320 0.011 0.000 0.214 242 A C 1.654 179.197 177.584 -0.068 0.000 1.183 242 A CA 1.825 53.825 52.037 -0.062 0.000 0.622 242 A CB -0.353 18.598 19.000 -0.082 0.000 0.824 242 A HN 0.423 nan 8.150 nan 0.000 0.444 243 G N -3.789 104.957 108.800 -0.089 0.000 2.234 243 G HA2 0.453 4.420 3.960 0.011 0.000 0.153 243 G HA3 0.453 4.420 3.960 0.011 0.000 0.153 243 G C 0.802 175.637 174.900 -0.109 0.000 1.013 243 G CA 0.387 45.432 45.100 -0.092 0.000 0.712 243 G HN 2.053 nan 8.290 nan 0.000 0.491 244 G N -1.220 107.495 108.800 -0.141 0.000 2.398 244 G HA2 0.443 4.410 3.960 0.011 0.000 0.251 244 G HA3 0.443 4.410 3.960 0.011 0.000 0.251 244 G C -0.906 173.838 174.900 -0.259 0.000 1.277 244 G CA -0.325 44.668 45.100 -0.178 0.000 0.927 244 G HN 0.706 nan 8.290 nan 0.000 0.477 245 Y N 0.703 120.839 120.300 -0.273 0.000 2.526 245 Y HA 0.393 4.949 4.550 0.010 0.000 0.330 245 Y C 1.248 176.962 175.900 -0.310 0.000 1.156 245 Y CA 0.787 58.651 58.100 -0.393 0.000 1.419 245 Y CB 1.037 38.903 38.460 -0.990 0.000 1.250 245 Y HN 0.624 nan 8.280 nan 0.000 0.540 246 V N 2.059 121.896 119.914 -0.129 0.000 3.074 246 V HA 0.892 5.019 4.120 0.011 0.000 0.314 246 V C -0.938 175.065 176.094 -0.151 0.000 1.117 246 V CA -1.363 60.749 62.300 -0.314 0.000 1.014 246 V CB 2.154 33.832 31.823 -0.243 0.000 1.057 246 V HN 0.625 nan 8.190 nan 0.000 0.438 247 F N -1.409 118.590 119.950 0.082 0.000 2.779 247 F HA 0.584 5.114 4.527 0.005 0.000 0.316 247 F C -0.542 175.303 175.800 0.075 0.000 1.164 247 F CA -1.021 57.034 58.000 0.091 0.000 0.924 247 F CB 0.933 40.015 39.000 0.138 0.000 1.348 247 F HN 0.694 nan 8.300 nan 0.000 0.467 248 D N 0.771 121.381 120.400 0.349 0.000 2.458 248 D HA 0.030 4.677 4.640 0.011 0.000 0.243 248 D C 0.904 177.404 176.300 0.333 0.000 1.146 248 D CA 0.171 54.308 54.000 0.228 0.000 0.877 248 D CB 1.518 42.418 40.800 0.167 0.000 1.176 248 D HN 0.728 nan 8.370 nan 0.000 0.461 249 c N 2.308 121.033 118.600 0.208 0.000 2.410 249 c HA -0.137 4.440 4.570 0.011 0.000 0.281 249 c C 2.542 176.753 174.090 0.202 0.000 1.318 249 c CA 1.175 57.638 56.329 0.223 0.000 1.776 249 c CB -1.374 41.207 42.510 0.118 0.000 1.942 249 c HN 0.715 nan 8.230 nan 0.000 0.508 250 S N -0.251 115.539 115.700 0.150 0.000 2.593 250 S HA 0.001 4.478 4.470 0.011 0.000 0.217 250 S C 0.454 175.105 174.600 0.085 0.000 0.966 250 S CA 0.104 58.365 58.200 0.101 0.000 0.914 250 S CB -0.733 62.509 63.200 0.071 0.000 0.776 250 S HN 0.579 nan 8.310 nan 0.000 0.523 251 T N 4.070 118.690 114.554 0.111 0.000 2.937 251 T HA 0.115 4.472 4.350 0.011 0.000 0.316 251 T C -0.047 174.635 174.700 -0.031 0.000 1.079 251 T CA -0.112 62.003 62.100 0.025 0.000 1.131 251 T CB 0.107 68.952 68.868 -0.039 0.000 1.000 251 T HN 0.286 nan 8.240 nan 0.000 0.549 252 N N 2.864 121.533 118.700 -0.051 0.000 2.415 252 N HA 0.293 5.039 4.740 0.011 0.000 0.246 252 N C -0.568 174.876 175.510 -0.110 0.000 1.078 252 N CA -0.140 52.877 53.050 -0.055 0.000 0.942 252 N CB 0.307 38.771 38.487 -0.037 0.000 1.140 252 N HN 0.478 nan 8.380 nan 0.000 0.501 253 L N 3.643 124.802 121.223 -0.107 0.000 2.325 253 L HA 0.504 4.851 4.340 0.011 0.000 0.279 253 L C -1.790 175.045 176.870 -0.058 0.000 1.054 253 L CA -1.847 52.910 54.840 -0.139 0.000 0.804 253 L CB 1.026 43.024 42.059 -0.102 0.000 1.200 253 L HN 0.221 nan 8.230 nan 0.000 0.436 254 P HA 0.085 nan 4.420 nan 0.000 0.270 254 P C -1.100 176.304 177.300 0.173 0.000 1.223 254 P CA -0.375 62.707 63.100 -0.030 0.000 0.785 254 P CB 0.465 32.059 31.700 -0.177 0.000 0.923 255 D N 0.171 120.657 120.400 0.144 0.000 2.377 255 D HA 0.302 4.949 4.640 0.011 0.000 0.245 255 D C -0.698 175.786 176.300 0.307 0.000 1.196 255 D CA 0.296 54.405 54.000 0.182 0.000 0.962 255 D CB 0.246 41.099 40.800 0.089 0.000 1.127 255 D HN 0.240 nan 8.370 nan 0.000 0.471 256 F N 0.576 120.596 119.950 0.116 0.000 2.539 256 F HA 0.365 4.898 4.527 0.011 0.000 0.318 256 F C -0.614 175.264 175.800 0.131 0.000 1.135 256 F CA -0.414 57.660 58.000 0.124 0.000 0.915 256 F CB 1.178 40.190 39.000 0.020 0.000 1.176 256 F HN 0.256 nan 8.300 nan 0.000 0.440 257 S N 5.024 120.357 115.700 -0.613 0.000 2.599 257 S HA 0.904 5.380 4.470 0.011 0.000 0.287 257 S C -1.139 173.183 174.600 -0.463 0.000 1.105 257 S CA -0.540 57.447 58.200 -0.356 0.000 0.899 257 S CB 1.613 64.688 63.200 -0.209 0.000 1.100 257 S HN 1.082 nan 8.310 nan 0.000 0.482 258 V N -1.220 118.575 119.914 -0.198 0.000 2.823 258 V HA 0.889 5.016 4.120 0.011 0.000 0.312 258 V C -0.207 175.769 176.094 -0.195 0.000 1.072 258 V CA -0.711 61.503 62.300 -0.143 0.000 0.937 258 V CB 1.466 33.289 31.823 -0.000 0.000 1.013 258 V HN 1.013 nan 8.190 nan 0.000 0.430 259 S N 3.367 118.960 115.700 -0.179 0.000 2.438 259 S HA 0.748 5.225 4.470 0.011 0.000 0.316 259 S C -0.660 173.857 174.600 -0.138 0.000 1.084 259 S CA -0.552 57.544 58.200 -0.174 0.000 1.107 259 S CB 0.016 63.132 63.200 -0.141 0.000 0.981 259 S HN 0.663 nan 8.310 nan 0.000 0.466 260 I N 4.212 124.709 120.570 -0.123 0.000 2.420 260 I HA 0.289 4.466 4.170 0.011 0.000 0.282 260 I C 0.456 176.586 176.117 0.022 0.000 1.019 260 I CA -0.480 60.781 61.300 -0.064 0.000 1.130 260 I CB 1.523 39.416 38.000 -0.179 0.000 1.262 260 I HN 0.695 nan 8.210 nan 0.000 0.454 261 S N 4.752 120.468 115.700 0.028 0.000 3.559 261 S HA -0.218 4.258 4.470 0.011 0.000 0.369 261 S C 1.299 175.932 174.600 0.055 0.000 0.987 261 S CA 0.977 59.206 58.200 0.049 0.000 1.187 261 S CB -1.003 62.242 63.200 0.076 0.000 0.914 261 S HN 1.312 nan 8.310 nan 0.000 0.480 262 G N -0.397 108.422 108.800 0.031 0.000 2.225 262 G HA2 -0.363 3.604 3.960 0.011 0.000 0.254 262 G HA3 -0.363 3.604 3.960 0.011 0.000 0.254 262 G C -0.101 174.836 174.900 0.062 0.000 0.988 262 G CA 0.448 45.568 45.100 0.033 0.000 0.625 262 G HN 1.106 nan 8.290 nan 0.000 0.527 263 Y N 2.273 122.536 120.300 -0.062 0.000 2.313 263 Y HA 0.594 5.151 4.550 0.011 0.000 0.332 263 Y C 0.186 176.026 175.900 -0.100 0.000 1.071 263 Y CA -0.114 57.940 58.100 -0.076 0.000 1.169 263 Y CB 1.458 39.867 38.460 -0.085 0.000 1.192 263 Y HN 0.052 nan 8.280 nan 0.000 0.487 264 T N 6.652 120.778 114.554 -0.712 0.000 2.727 264 T HA 0.516 4.872 4.350 0.011 0.000 0.298 264 T C -0.327 173.754 174.700 -1.030 0.000 0.942 264 T CA -0.405 61.303 62.100 -0.652 0.000 0.997 264 T CB 0.224 68.886 68.868 -0.344 0.000 0.917 264 T HN 0.746 nan 8.240 nan 0.000 0.487 265 A N 3.884 126.249 122.820 -0.758 0.000 2.260 265 A HA 0.586 4.913 4.320 0.011 0.000 0.312 265 A C 0.513 178.003 177.584 -0.156 0.000 1.321 265 A CA -0.590 51.171 52.037 -0.461 0.000 0.928 265 A CB 0.190 19.099 19.000 -0.153 0.000 1.158 265 A HN 0.666 nan 8.150 nan 0.000 0.542 266 T N 2.447 116.919 114.554 -0.137 0.000 2.771 266 T HA 0.455 4.812 4.350 0.011 0.000 0.281 266 T C -0.214 174.499 174.700 0.021 0.000 0.982 266 T CA -0.275 61.802 62.100 -0.039 0.000 0.978 266 T CB 1.185 70.019 68.868 -0.056 0.000 0.930 266 T HN 0.366 nan 8.240 nan 0.000 0.447 267 V N 7.085 127.080 119.914 0.135 0.000 2.333 267 V HA 0.318 4.445 4.120 0.011 0.000 0.274 267 V C -1.999 174.170 176.094 0.125 0.000 1.028 267 V CA -2.169 60.218 62.300 0.145 0.000 0.851 267 V CB 0.692 32.678 31.823 0.272 0.000 1.000 267 V HN 0.697 nan 8.190 nan 0.000 0.456 268 P HA 0.109 nan 4.420 nan 0.000 0.271 268 P C 1.171 178.518 177.300 0.077 0.000 1.218 268 P CA 0.133 63.271 63.100 0.063 0.000 0.780 268 P CB 1.143 32.865 31.700 0.037 0.000 0.901 269 G N 2.346 111.195 108.800 0.081 0.000 2.475 269 G HA2 -0.305 3.662 3.960 0.011 0.000 0.220 269 G HA3 -0.305 3.662 3.960 0.011 0.000 0.220 269 G C 1.556 176.493 174.900 0.062 0.000 1.125 269 G CA 1.159 46.311 45.100 0.087 0.000 0.755 269 G HN 0.610 nan 8.290 nan 0.000 0.565 270 S N 0.407 116.132 115.700 0.042 0.000 2.399 270 S HA 0.038 4.515 4.470 0.011 0.000 0.231 270 S C 2.200 176.801 174.600 0.001 0.000 1.022 270 S CA 0.924 59.141 58.200 0.028 0.000 0.983 270 S CB -0.290 62.922 63.200 0.020 0.000 0.803 270 S HN 0.308 nan 8.310 nan 0.000 0.480 271 L N 0.431 121.655 121.223 0.002 0.000 2.395 271 L HA 0.245 4.592 4.340 0.011 0.000 0.218 271 L C 1.932 178.831 176.870 0.049 0.000 1.130 271 L CA 0.596 55.421 54.840 -0.025 0.000 0.826 271 L CB -0.401 41.657 42.059 -0.002 0.000 0.941 271 L HN 0.325 nan 8.230 nan 0.000 0.451 272 I N -0.461 120.160 120.570 0.084 0.000 3.428 272 I HA -0.102 4.075 4.170 0.011 0.000 0.286 272 I C 0.914 177.186 176.117 0.258 0.000 1.287 272 I CA 0.201 61.576 61.300 0.124 0.000 1.396 272 I CB -0.260 37.769 38.000 0.050 0.000 1.062 272 I HN 0.196 nan 8.210 nan 0.000 0.471 273 N N 0.807 119.647 118.700 0.233 0.000 2.482 273 N HA -0.072 4.675 4.740 0.011 0.000 0.242 273 N C 0.589 176.246 175.510 0.246 0.000 1.100 273 N CA -0.038 53.223 53.050 0.352 0.000 0.946 273 N CB 0.382 39.039 38.487 0.283 0.000 1.227 273 N HN 0.148 nan 8.380 nan 0.000 0.508 274 Y N 4.225 124.621 120.300 0.161 0.000 2.163 274 Y HA 0.133 4.695 4.550 0.019 0.000 0.288 274 Y C 1.134 177.086 175.900 0.086 0.000 1.136 274 Y CA 1.818 59.975 58.100 0.095 0.000 1.147 274 Y CB -0.183 38.327 38.460 0.083 0.000 0.987 274 Y HN 0.556 nan 8.280 nan 0.000 0.509 275 G N -1.676 107.127 108.800 0.006 0.000 2.359 275 G HA2 0.139 4.106 3.960 0.011 0.000 0.293 275 G HA3 0.139 4.106 3.960 0.011 0.000 0.293 275 G C -3.096 171.793 174.900 -0.018 0.000 1.300 275 G CA -0.961 44.076 45.100 -0.105 0.000 0.888 275 G HN -0.116 nan 8.290 nan 0.000 0.541 276 P HA 0.159 nan 4.420 nan 0.000 0.263 276 P C 1.165 178.465 177.300 0.002 0.000 1.195 276 P CA 0.688 63.776 63.100 -0.020 0.000 0.762 276 P CB 1.078 32.766 31.700 -0.021 0.000 0.799 277 S N 2.678 118.365 115.700 -0.021 0.000 2.474 277 S HA 0.036 4.513 4.470 0.011 0.000 0.235 277 S C 1.338 175.938 174.600 -0.001 0.000 0.997 277 S CA 0.515 58.707 58.200 -0.013 0.000 0.949 277 S CB -1.209 61.948 63.200 -0.073 0.000 0.766 277 S HN 0.779 nan 8.310 nan 0.000 0.517 278 G N 1.944 110.740 108.800 -0.007 0.000 2.326 278 G HA2 -0.021 3.946 3.960 0.011 0.000 0.286 278 G HA3 -0.021 3.946 3.960 0.011 0.000 0.286 278 G C -0.560 174.332 174.900 -0.013 0.000 1.096 278 G CA 0.017 45.114 45.100 -0.005 0.000 1.003 278 G HN 1.270 nan 8.290 nan 0.000 0.503 279 D N -2.254 118.135 120.400 -0.019 0.000 2.508 279 D HA 0.600 5.247 4.640 0.011 0.000 0.162 279 D C 0.890 177.176 176.300 -0.024 0.000 1.175 279 D CA 0.956 54.943 54.000 -0.022 0.000 1.295 279 D CB 0.017 40.801 40.800 -0.026 0.000 1.603 279 D HN 1.846 nan 8.370 nan 0.000 0.645 280 G N 1.385 110.175 108.800 -0.017 0.000 2.584 280 G HA2 -0.089 3.878 3.960 0.011 0.000 0.229 280 G HA3 -0.089 3.878 3.960 0.011 0.000 0.229 280 G C 0.865 175.758 174.900 -0.012 0.000 1.320 280 G CA 0.171 45.264 45.100 -0.013 0.000 0.891 280 G HN 1.606 nan 8.290 nan 0.000 0.573 281 S N -0.363 115.333 115.700 -0.006 0.000 2.754 281 S HA 0.424 4.901 4.470 0.011 0.000 0.223 281 S C 0.991 175.591 174.600 -0.000 0.000 0.951 281 S CA 1.342 59.544 58.200 0.002 0.000 0.954 281 S CB -0.662 62.545 63.200 0.012 0.000 0.780 281 S HN 2.053 nan 8.310 nan 0.000 0.509 282 T N -1.711 112.826 114.554 -0.029 0.000 2.950 282 T HA 0.704 5.061 4.350 0.011 0.000 0.288 282 T C -0.331 174.299 174.700 -0.118 0.000 1.035 282 T CA -0.857 61.200 62.100 -0.072 0.000 1.028 282 T CB 1.291 70.098 68.868 -0.101 0.000 1.109 282 T HN 0.221 nan 8.240 nan 0.000 0.514 283 c N 1.472 119.918 118.600 -0.256 0.000 2.561 283 c HA 0.750 5.326 4.570 0.011 0.000 0.319 283 c C -0.158 173.595 174.090 -0.561 0.000 1.198 283 c CA -0.848 55.305 56.329 -0.293 0.000 1.665 283 c CB 1.086 43.502 42.510 -0.157 0.000 2.258 283 c HN 0.995 nan 8.230 nan 0.000 0.493 284 L N 2.548 123.636 121.223 -0.225 0.000 2.350 284 L HA 0.652 4.999 4.340 0.011 0.000 0.275 284 L C 0.644 177.510 176.870 -0.006 0.000 1.099 284 L CA 0.552 55.301 54.840 -0.153 0.000 0.808 284 L CB 0.815 42.913 42.059 0.064 0.000 1.149 284 L HN 0.834 nan 8.230 nan 0.000 0.442 285 G N 2.582 111.450 108.800 0.114 0.000 2.432 285 G HA2 0.386 4.353 3.960 0.011 0.000 0.257 285 G HA3 0.386 4.353 3.960 0.011 0.000 0.257 285 G C 0.740 175.818 174.900 0.297 0.000 1.238 285 G CA -0.057 45.384 45.100 0.569 0.000 0.838 285 G HN 0.998 nan 8.290 nan 0.000 0.547 286 G N 0.716 109.677 108.800 0.268 0.000 2.650 286 G HA2 0.076 4.043 3.960 0.011 0.000 0.214 286 G HA3 0.076 4.043 3.960 0.011 0.000 0.214 286 G C 0.633 175.518 174.900 -0.025 0.000 1.136 286 G CA -0.017 45.146 45.100 0.106 0.000 0.789 286 G HN 0.532 nan 8.290 nan 0.000 0.536 287 I N 1.025 121.567 120.570 -0.047 0.000 2.321 287 I HA 0.354 4.531 4.170 0.011 0.000 0.291 287 I C -0.481 175.650 176.117 0.023 0.000 0.998 287 I CA -0.482 60.699 61.300 -0.199 0.000 1.227 287 I CB 1.569 39.214 38.000 -0.591 0.000 1.368 287 I HN 0.021 nan 8.210 nan 0.000 0.466 288 Q N 3.401 123.158 119.800 -0.071 0.000 2.615 288 Q HA 0.359 4.706 4.340 0.011 0.000 0.298 288 Q C -0.723 175.233 176.000 -0.074 0.000 1.023 288 Q CA -0.811 54.995 55.803 0.006 0.000 0.768 288 Q CB 1.977 30.708 28.738 -0.010 0.000 1.500 288 Q HN 0.577 nan 8.270 nan 0.000 0.441 289 S N 0.957 116.640 115.700 -0.027 0.000 2.562 289 S HA 0.030 4.507 4.470 0.011 0.000 0.281 289 S C 0.771 175.286 174.600 -0.142 0.000 1.333 289 S CA -0.086 58.064 58.200 -0.083 0.000 1.052 289 S CB 0.175 63.356 63.200 -0.031 0.000 0.884 289 S HN 0.635 nan 8.310 nan 0.000 0.506 290 N N 2.225 120.806 118.700 -0.199 0.000 2.383 290 N HA 0.035 4.782 4.740 0.011 0.000 0.192 290 N C 0.135 175.518 175.510 -0.211 0.000 1.141 290 N CA 0.375 53.279 53.050 -0.243 0.000 0.851 290 N CB -0.408 37.874 38.487 -0.342 0.000 0.976 290 N HN 0.532 nan 8.380 nan 0.000 0.465 291 S N -1.090 114.520 115.700 -0.150 0.000 3.587 291 S HA -0.097 4.380 4.470 0.011 0.000 0.337 291 S C 1.005 175.532 174.600 -0.121 0.000 1.119 291 S CA 0.904 59.035 58.200 -0.116 0.000 0.976 291 S CB -1.980 61.159 63.200 -0.102 0.000 0.922 291 S HN 1.243 nan 8.310 nan 0.000 0.503 292 G N 0.547 109.262 108.800 -0.142 0.000 2.198 292 G HA2 -0.357 3.610 3.960 0.011 0.000 0.260 292 G HA3 -0.357 3.610 3.960 0.011 0.000 0.260 292 G C 0.527 175.341 174.900 -0.144 0.000 1.025 292 G CA 0.480 45.505 45.100 -0.125 0.000 0.769 292 G HN 1.358 nan 8.290 nan 0.000 0.507 293 I N -3.103 117.327 120.570 -0.233 0.000 3.111 293 I HA 0.411 4.587 4.170 0.011 0.000 0.272 293 I C 1.887 177.855 176.117 -0.247 0.000 1.268 293 I CA 0.897 62.031 61.300 -0.277 0.000 1.467 293 I CB -0.073 37.630 38.000 -0.494 0.000 1.087 293 I HN 1.127 nan 8.210 nan 0.000 0.467 294 G N 1.773 110.451 108.800 -0.203 0.000 2.176 294 G HA2 -0.252 3.715 3.960 0.011 0.000 0.232 294 G HA3 -0.252 3.715 3.960 0.011 0.000 0.232 294 G C 0.038 174.996 174.900 0.097 0.000 0.986 294 G CA 0.164 45.252 45.100 -0.020 0.000 0.643 294 G HN 0.714 nan 8.290 nan 0.000 0.522 295 F N -0.738 119.170 119.950 -0.071 0.000 2.686 295 F HA 0.853 5.387 4.527 0.011 0.000 0.311 295 F C -0.206 175.506 175.800 -0.147 0.000 1.128 295 F CA -1.050 56.911 58.000 -0.065 0.000 0.946 295 F CB 0.805 39.791 39.000 -0.023 0.000 1.336 295 F HN 0.060 nan 8.300 nan 0.000 0.457 296 S N 1.122 116.849 115.700 0.044 0.000 2.654 296 S HA 0.701 5.178 4.470 0.011 0.000 0.283 296 S C -0.517 174.024 174.600 -0.098 0.000 1.180 296 S CA -0.702 57.355 58.200 -0.237 0.000 1.021 296 S CB 1.273 64.197 63.200 -0.461 0.000 1.018 296 S HN 0.526 nan 8.310 nan 0.000 0.532 297 I N 2.378 122.788 120.570 -0.266 0.000 2.371 297 I HA 0.272 4.449 4.170 0.011 0.000 0.282 297 I C -1.184 174.833 176.117 -0.166 0.000 1.031 297 I CA -0.275 60.972 61.300 -0.089 0.000 1.180 297 I CB 0.501 38.475 38.000 -0.043 0.000 1.336 297 I HN 0.507 nan 8.210 nan 0.000 0.467 298 F N 5.013 125.012 119.950 0.082 0.000 2.619 298 F HA 0.314 4.847 4.527 0.011 0.000 0.350 298 F C 1.387 177.333 175.800 0.242 0.000 1.259 298 F CA -0.186 57.869 58.000 0.093 0.000 1.204 298 F CB 0.226 39.230 39.000 0.006 0.000 1.556 298 F HN 0.460 nan 8.300 nan 0.000 0.650 299 G N 1.133 110.100 108.800 0.279 0.000 2.535 299 G HA2 0.013 3.980 3.960 0.011 0.000 0.282 299 G HA3 0.013 3.980 3.960 0.011 0.000 0.282 299 G C 0.705 175.786 174.900 0.301 0.000 1.350 299 G CA -0.451 44.804 45.100 0.258 0.000 1.039 299 G HN 0.375 nan 8.290 nan 0.000 0.509 300 D N -0.548 119.997 120.400 0.242 0.000 2.158 300 D HA -0.155 4.492 4.640 0.011 0.000 0.197 300 D C 2.541 178.979 176.300 0.230 0.000 0.995 300 D CA 0.639 54.770 54.000 0.218 0.000 0.846 300 D CB -0.022 40.962 40.800 0.307 0.000 0.941 300 D HN 0.152 nan 8.370 nan 0.000 0.456 301 I N 0.434 121.145 120.570 0.236 0.000 2.151 301 I HA -0.269 3.908 4.170 0.011 0.000 0.243 301 I C 2.333 178.587 176.117 0.230 0.000 1.080 301 I CA 1.006 62.432 61.300 0.210 0.000 1.339 301 I CB -1.006 37.087 38.000 0.154 0.000 1.039 301 I HN -0.015 nan 8.210 nan 0.000 0.409 302 F N 1.688 121.736 119.950 0.162 0.000 2.113 302 F HA -0.167 4.367 4.527 0.012 0.000 0.297 302 F C 2.390 178.309 175.800 0.198 0.000 1.103 302 F CA 1.518 59.657 58.000 0.232 0.000 1.248 302 F CB -0.403 38.842 39.000 0.408 0.000 0.999 302 F HN -0.097 nan 8.300 nan 0.000 0.475 303 L N 0.222 121.587 121.223 0.237 0.000 2.191 303 L HA -0.214 4.133 4.340 0.011 0.000 0.212 303 L C 2.226 179.061 176.870 -0.058 0.000 1.103 303 L CA 1.312 56.187 54.840 0.059 0.000 0.769 303 L CB -0.755 41.388 42.059 0.140 0.000 0.908 303 L HN 0.078 nan 8.230 nan 0.000 0.438 304 K N -0.076 120.319 120.400 -0.009 0.000 2.442 304 K HA -0.107 4.220 4.320 0.011 0.000 0.198 304 K C 2.092 178.679 176.600 -0.022 0.000 1.044 304 K CA 1.362 57.654 56.287 0.009 0.000 0.948 304 K CB -0.027 32.530 32.500 0.095 0.000 0.762 304 K HN 0.406 nan 8.250 nan 0.000 0.472 305 S N -0.623 115.016 115.700 -0.102 0.000 2.517 305 S HA 0.087 4.564 4.470 0.011 0.000 0.214 305 S C 0.537 175.071 174.600 -0.110 0.000 0.991 305 S CA -0.358 57.777 58.200 -0.108 0.000 0.906 305 S CB 0.348 63.455 63.200 -0.155 0.000 0.789 305 S HN -0.007 nan 8.310 nan 0.000 0.513 306 Q N 0.082 119.794 119.800 -0.147 0.000 2.458 306 Q HA 0.419 4.766 4.340 0.011 0.000 0.282 306 Q C -1.811 174.178 176.000 -0.019 0.000 1.106 306 Q CA -0.732 55.025 55.803 -0.077 0.000 0.814 306 Q CB 1.655 30.322 28.738 -0.118 0.000 1.425 306 Q HN 0.495 nan 8.270 nan 0.000 0.437 307 Y N 0.382 120.591 120.300 -0.151 0.000 2.331 307 Y HA 0.494 5.050 4.550 0.010 0.000 0.338 307 Y C -1.045 174.643 175.900 -0.354 0.000 0.976 307 Y CA -0.606 57.373 58.100 -0.201 0.000 1.137 307 Y CB 1.029 39.411 38.460 -0.129 0.000 1.172 307 Y HN 0.286 nan 8.280 nan 0.000 0.478 308 V N 7.197 126.636 119.914 -0.791 0.000 2.495 308 V HA 0.399 4.526 4.120 0.011 0.000 0.298 308 V C -0.757 174.698 176.094 -1.064 0.000 1.031 308 V CA -0.991 60.758 62.300 -0.919 0.000 0.871 308 V CB 1.516 32.886 31.823 -0.754 0.000 0.988 308 V HN 0.586 nan 8.190 nan 0.000 0.432 309 V N 5.060 124.314 119.914 -1.100 0.000 2.394 309 V HA 0.460 4.586 4.120 0.011 0.000 0.282 309 V C -0.667 174.816 176.094 -1.018 0.000 1.031 309 V CA -0.334 61.453 62.300 -0.856 0.000 0.881 309 V CB 1.284 32.767 31.823 -0.566 0.000 0.982 309 V HN 0.681 nan 8.190 nan 0.000 0.451 310 F N 3.171 122.419 119.950 -1.169 0.000 2.313 310 F HA 0.416 4.949 4.527 0.010 0.000 0.369 310 F C 0.287 175.579 175.800 -0.846 0.000 1.109 310 F CA -0.675 56.409 58.000 -1.526 0.000 1.132 310 F CB 0.894 38.178 39.000 -2.859 0.000 1.291 310 F HN 0.407 nan 8.300 nan 0.000 0.496 311 D N 1.241 121.564 120.400 -0.128 0.000 2.349 311 D HA 0.143 4.790 4.640 0.011 0.000 0.232 311 D C 1.021 177.581 176.300 0.434 0.000 1.071 311 D CA -0.228 53.864 54.000 0.153 0.000 0.832 311 D CB 1.586 42.442 40.800 0.094 0.000 1.086 311 D HN 0.415 nan 8.370 nan 0.000 0.504 312 S N 2.368 118.374 115.700 0.510 0.000 2.447 312 S HA -0.100 4.377 4.470 0.011 0.000 0.233 312 S C 0.528 175.314 174.600 0.310 0.000 1.006 312 S CA 0.231 58.746 58.200 0.524 0.000 0.957 312 S CB 0.010 63.538 63.200 0.547 0.000 0.773 312 S HN 0.390 nan 8.310 nan 0.000 0.507 313 D N 1.727 122.255 120.400 0.214 0.000 2.344 313 D HA 0.527 5.174 4.640 0.011 0.000 0.253 313 D C 0.996 177.351 176.300 0.092 0.000 1.255 313 D CA 1.000 55.071 54.000 0.117 0.000 0.894 313 D CB 0.761 41.600 40.800 0.065 0.000 1.067 313 D HN 0.456 nan 8.370 nan 0.000 0.492 314 G N 4.034 112.884 108.800 0.084 0.000 2.893 314 G HA2 -0.138 3.828 3.960 0.011 0.000 0.160 314 G HA3 -0.138 3.828 3.960 0.011 0.000 0.160 314 G C -2.074 172.862 174.900 0.060 0.000 2.432 314 G CA -0.536 44.602 45.100 0.063 0.000 1.388 314 G HN 0.501 nan 8.290 nan 0.000 0.415 315 P HA 0.531 nan 4.420 nan 0.000 0.275 315 P C -0.768 176.663 177.300 0.217 0.000 1.266 315 P CA 0.126 63.354 63.100 0.215 0.000 0.793 315 P CB 1.049 32.922 31.700 0.289 0.000 1.074 316 Q N -0.953 119.018 119.800 0.286 0.000 2.575 316 Q HA 0.672 5.019 4.340 0.011 0.000 0.290 316 Q C -1.813 174.271 176.000 0.140 0.000 0.963 316 Q CA -1.049 54.880 55.803 0.211 0.000 0.783 316 Q CB 1.103 29.928 28.738 0.145 0.000 1.467 316 Q HN 0.269 nan 8.270 nan 0.000 0.402 317 L N 0.695 121.891 121.223 -0.045 0.000 2.365 317 L HA 0.834 5.180 4.340 0.011 0.000 0.273 317 L C -0.163 176.279 176.870 -0.714 0.000 1.000 317 L CA -0.838 53.668 54.840 -0.556 0.000 0.819 317 L CB 2.274 43.836 42.059 -0.829 0.000 1.284 317 L HN 0.901 nan 8.230 nan 0.000 0.418 318 G N 1.784 109.935 108.800 -1.082 0.000 2.420 318 G HA2 0.730 4.697 3.960 0.011 0.000 0.331 318 G HA3 0.730 4.697 3.960 0.011 0.000 0.331 318 G C -1.429 172.676 174.900 -1.325 0.000 1.168 318 G CA -0.252 43.988 45.100 -1.434 0.000 0.936 318 G HN 0.284 nan 8.290 nan 0.000 0.479 319 F N 0.300 119.757 119.950 -0.821 0.000 2.576 319 F HA 0.800 5.334 4.527 0.011 0.000 0.313 319 F C 0.379 175.674 175.800 -0.841 0.000 1.078 319 F CA -0.617 56.974 58.000 -0.682 0.000 0.921 319 F CB 2.858 41.593 39.000 -0.443 0.000 1.232 319 F HN 0.755 nan 8.300 nan 0.000 0.459 320 A N 2.062 124.648 122.820 -0.390 0.000 2.612 320 A HA 0.834 5.161 4.320 0.011 0.000 0.293 320 A C -3.180 174.400 177.584 -0.006 0.000 1.075 320 A CA -1.788 50.046 52.037 -0.338 0.000 0.680 320 A CB 1.686 20.448 19.000 -0.397 0.000 1.279 320 A HN 0.332 nan 8.150 nan 0.000 0.411 321 P HA 0.209 nan 4.420 nan 0.000 0.271 321 P C -0.569 176.794 177.300 0.105 0.000 1.216 321 P CA 0.033 63.201 63.100 0.112 0.000 0.776 321 P CB 0.420 32.189 31.700 0.114 0.000 0.881 322 Q N 0.903 120.748 119.800 0.076 0.000 2.395 322 Q HA 0.344 4.691 4.340 0.011 0.000 0.271 322 Q C 0.391 176.416 176.000 0.041 0.000 1.026 322 Q CA -0.084 55.764 55.803 0.075 0.000 0.900 322 Q CB 0.611 29.382 28.738 0.054 0.000 1.266 322 Q HN 0.532 nan 8.270 nan 0.000 0.430 323 A N 0.000 122.825 122.820 0.008 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 323 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486