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 1yxm_1_A DATA FIRST_RESID 7 DATA SEQUENCE GRSYLAPGLL QGQVAIVTGG ATGIGKAIVK ELLELGSNVV IASRKLERLK DATA SEQUENCE SAADELQANL PPTKQARVIP IQCNIRNEEE VNNLVKSTLD TFGKINFLVN DATA SEQUENCE NGGGQFLSPA EHISSKGWHA VLETNLTGTF YMCKAVYSSW MKEHGGSIVN DATA SEQUENCE IIVPTKAGFP LAVHSGAARA GVYNLTKSLA LEWACSGIRI NCVAPGVIYS DATA SEQUENCE QTAVENYGSW GQSFFEGSFQ KIPAKRIGVP EEVSSVVCFL LSPAASFITG DATA SEQUENCE QSVDVDGGRS LYTHSYEVPD HDNWPKGAGD LSVVKKMKET FKEKAKL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 7 G C 0.000 174.837 174.900 -0.106 0.000 0.946 7 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 8 R N 0.992 121.417 120.500 -0.125 0.000 2.459 8 R HA 0.829 5.166 4.340 -0.005 0.000 0.281 8 R C 0.631 176.794 176.300 -0.228 0.000 1.050 8 R CA 0.402 56.426 56.100 -0.128 0.000 1.055 8 R CB 0.633 30.885 30.300 -0.080 0.000 1.045 8 R HN 0.924 nan 8.270 nan 0.000 0.495 9 S N 0.070 115.672 115.700 -0.164 0.000 2.579 9 S HA 0.135 4.601 4.470 -0.005 0.000 0.275 9 S C 0.273 174.777 174.600 -0.159 0.000 1.345 9 S CA -0.134 57.959 58.200 -0.178 0.000 1.031 9 S CB 0.148 63.310 63.200 -0.063 0.000 0.892 9 S HN 0.568 nan 8.310 nan 0.000 0.529 10 Y N 2.440 122.748 120.300 0.014 0.000 2.490 10 Y HA 0.352 4.898 4.550 -0.007 0.000 0.281 10 Y C 0.559 176.477 175.900 0.031 0.000 1.174 10 Y CA -0.053 58.056 58.100 0.015 0.000 1.295 10 Y CB -0.298 38.165 38.460 0.006 0.000 1.062 10 Y HN 0.372 nan 8.280 nan 0.000 0.522 11 L N -0.610 120.709 121.223 0.160 0.000 2.387 11 L HA 0.607 4.944 4.340 -0.005 0.000 0.266 11 L C 0.629 177.548 176.870 0.082 0.000 1.059 11 L CA -1.471 53.445 54.840 0.128 0.000 0.801 11 L CB 0.665 42.791 42.059 0.112 0.000 1.223 11 L HN -0.074 nan 8.230 nan 0.000 0.456 12 A N 2.072 124.935 122.820 0.072 0.000 2.548 12 A HA 0.292 4.609 4.320 -0.005 0.000 0.247 12 A C -2.209 175.396 177.584 0.035 0.000 1.067 12 A CA -0.815 51.252 52.037 0.050 0.000 0.757 12 A CB -0.895 18.132 19.000 0.044 0.000 0.996 12 A HN 0.389 nan 8.150 nan 0.000 0.504 13 P HA 0.192 nan 4.420 nan 0.000 0.265 13 P C 1.106 178.418 177.300 0.019 0.000 1.187 13 P CA 1.746 64.858 63.100 0.019 0.000 0.766 13 P CB 0.479 32.188 31.700 0.015 0.000 0.820 14 G N 1.940 110.750 108.800 0.017 0.000 2.184 14 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.264 14 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.264 14 G C 0.731 175.647 174.900 0.026 0.000 0.975 14 G CA 0.329 45.441 45.100 0.020 0.000 0.642 14 G HN 0.582 nan 8.290 nan 0.000 0.536 15 L N -0.167 121.072 121.223 0.026 0.000 2.129 15 L HA 0.128 4.465 4.340 -0.005 0.000 0.212 15 L C 1.963 178.862 176.870 0.047 0.000 1.087 15 L CA 2.471 57.327 54.840 0.028 0.000 0.757 15 L CB -0.072 41.997 42.059 0.018 0.000 0.896 15 L HN 0.438 nan 8.230 nan 0.000 0.434 16 L N -0.749 120.509 121.223 0.059 0.000 3.110 16 L HA 0.273 4.610 4.340 -0.005 0.000 0.266 16 L C 0.196 177.120 176.870 0.091 0.000 1.257 16 L CA -0.551 54.363 54.840 0.123 0.000 1.038 16 L CB -0.005 42.141 42.059 0.146 0.000 1.395 16 L HN 0.133 nan 8.230 nan 0.000 0.566 17 Q N 1.723 121.553 119.800 0.052 0.000 2.339 17 Q HA 0.139 4.476 4.340 -0.005 0.000 0.308 17 Q C 1.335 177.343 176.000 0.013 0.000 1.097 17 Q CA 1.527 57.347 55.803 0.027 0.000 1.007 17 Q CB 0.196 28.947 28.738 0.022 0.000 1.051 17 Q HN 0.485 nan 8.270 nan 0.000 0.381 18 G N 2.809 111.604 108.800 -0.008 0.000 2.162 18 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 18 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 18 G C -0.042 174.809 174.900 -0.083 0.000 0.976 18 G CA 0.310 45.388 45.100 -0.036 0.000 0.655 18 G HN 0.592 nan 8.290 nan 0.000 0.533 19 Q N -0.819 118.934 119.800 -0.079 0.000 2.237 19 Q HA 0.705 5.042 4.340 -0.005 0.000 0.219 19 Q C 0.122 175.965 176.000 -0.261 0.000 0.999 19 Q CA -0.403 55.290 55.803 -0.184 0.000 0.959 19 Q CB 1.915 30.576 28.738 -0.129 0.000 1.173 19 Q HN 0.398 nan 8.270 nan 0.000 0.527 20 V N -0.152 119.531 119.914 -0.384 0.000 2.686 20 V HA 0.719 4.836 4.120 -0.005 0.000 0.306 20 V C -0.945 174.988 176.094 -0.268 0.000 1.065 20 V CA -0.843 61.211 62.300 -0.410 0.000 0.894 20 V CB 1.762 33.293 31.823 -0.488 0.000 1.004 20 V HN 0.834 nan 8.190 nan 0.000 0.424 21 A N 5.176 127.929 122.820 -0.113 0.000 2.374 21 A HA 0.941 5.258 4.320 -0.005 0.000 0.317 21 A C -0.963 176.626 177.584 0.009 0.000 1.094 21 A CA -0.616 51.460 52.037 0.066 0.000 0.765 21 A CB 1.234 20.354 19.000 0.200 0.000 1.268 21 A HN 0.758 nan 8.150 nan 0.000 0.438 22 I N 1.814 122.414 120.570 0.050 0.000 2.354 22 I HA 0.430 4.597 4.170 -0.005 0.000 0.292 22 I C -0.899 175.259 176.117 0.068 0.000 0.989 22 I CA -0.787 60.545 61.300 0.053 0.000 1.188 22 I CB 1.867 39.899 38.000 0.054 0.000 1.342 22 I HN 0.269 nan 8.210 nan 0.000 0.457 23 V N 4.849 124.797 119.914 0.057 0.000 2.376 23 V HA 0.267 4.384 4.120 -0.005 0.000 0.287 23 V C 0.374 176.497 176.094 0.049 0.000 1.015 23 V CA -0.635 61.697 62.300 0.053 0.000 0.834 23 V CB 1.664 33.512 31.823 0.041 0.000 1.001 23 V HN 0.874 nan 8.190 nan 0.000 0.428 24 T N 0.905 115.491 114.554 0.053 0.000 2.882 24 T HA 0.524 4.870 4.350 -0.005 0.000 0.287 24 T C 1.134 175.859 174.700 0.042 0.000 1.014 24 T CA 0.349 62.479 62.100 0.050 0.000 1.049 24 T CB 1.373 70.275 68.868 0.056 0.000 1.001 24 T HN 1.878 nan 8.240 nan 0.000 0.525 25 G N 0.506 109.330 108.800 0.039 0.000 2.356 25 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.296 25 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.296 25 G C 0.918 175.836 174.900 0.030 0.000 1.022 25 G CA 0.239 45.360 45.100 0.034 0.000 0.961 25 G HN 1.460 nan 8.290 nan 0.000 0.510 26 G N -1.021 107.797 108.800 0.030 0.000 2.679 26 G HA2 0.370 4.327 3.960 -0.005 0.000 0.212 26 G HA3 0.370 4.327 3.960 -0.005 0.000 0.212 26 G C 1.166 176.078 174.900 0.019 0.000 1.137 26 G CA 1.355 46.470 45.100 0.026 0.000 0.787 26 G HN 1.647 nan 8.290 nan 0.000 0.534 27 A N 0.217 123.049 122.820 0.019 0.000 2.609 27 A HA 0.479 4.796 4.320 -0.005 0.000 0.286 27 A C 1.208 178.799 177.584 0.012 0.000 1.138 27 A CA 0.571 52.616 52.037 0.013 0.000 0.960 27 A CB -0.287 18.722 19.000 0.015 0.000 1.208 27 A HN 0.342 nan 8.150 nan 0.000 0.541 28 T N -3.468 111.095 114.554 0.015 0.000 2.734 28 T HA 0.377 4.724 4.350 -0.005 0.000 0.314 28 T C 1.586 176.282 174.700 -0.007 0.000 1.057 28 T CA 0.293 62.400 62.100 0.012 0.000 1.047 28 T CB 0.843 69.724 68.868 0.022 0.000 0.991 28 T HN 0.503 nan 8.240 nan 0.000 0.540 29 G N 0.330 109.116 108.800 -0.023 0.000 2.514 29 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.217 29 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.217 29 G C 1.466 176.343 174.900 -0.039 0.000 1.198 29 G CA 1.012 46.079 45.100 -0.056 0.000 0.780 29 G HN 0.789 nan 8.290 nan 0.000 0.565 30 I N 1.222 121.780 120.570 -0.020 0.000 2.202 30 I HA -0.074 4.093 4.170 -0.005 0.000 0.242 30 I C 3.134 179.250 176.117 -0.003 0.000 1.091 30 I CA 0.955 62.249 61.300 -0.009 0.000 1.368 30 I CB -0.600 37.403 38.000 0.005 0.000 1.058 30 I HN 0.273 nan 8.210 nan 0.000 0.410 31 G N 0.927 109.729 108.800 0.004 0.000 2.491 31 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.218 31 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.218 31 G C 1.721 176.623 174.900 0.003 0.000 1.180 31 G CA 0.890 45.995 45.100 0.009 0.000 0.774 31 G HN 0.296 nan 8.290 nan 0.000 0.562 32 K N 0.460 120.858 120.400 -0.003 0.000 2.074 32 K HA -0.051 4.266 4.320 -0.005 0.000 0.209 32 K C 2.953 179.546 176.600 -0.012 0.000 1.048 32 K CA 1.145 57.427 56.287 -0.007 0.000 0.926 32 K CB -0.267 32.224 32.500 -0.015 0.000 0.713 32 K HN 0.291 nan 8.250 nan 0.000 0.444 33 A N 1.106 123.916 122.820 -0.017 0.000 1.933 33 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 33 A C 2.079 179.655 177.584 -0.014 0.000 1.175 33 A CA 1.303 53.328 52.037 -0.019 0.000 0.628 33 A CB -0.524 18.463 19.000 -0.022 0.000 0.814 33 A HN 0.194 nan 8.150 nan 0.000 0.444 34 I N -0.675 119.890 120.570 -0.008 0.000 2.179 34 I HA -0.205 3.962 4.170 -0.005 0.000 0.242 34 I C 2.365 178.476 176.117 -0.009 0.000 1.088 34 I CA 1.115 62.410 61.300 -0.008 0.000 1.357 34 I CB -0.360 37.639 38.000 -0.001 0.000 1.051 34 I HN 0.146 nan 8.210 nan 0.000 0.409 35 V N 1.055 120.968 119.914 -0.002 0.000 2.332 35 V HA -0.338 3.779 4.120 -0.005 0.000 0.248 35 V C 2.544 178.635 176.094 -0.005 0.000 1.055 35 V CA 2.069 64.369 62.300 0.001 0.000 1.038 35 V CB -0.705 31.122 31.823 0.008 0.000 0.651 35 V HN 0.424 nan 8.190 nan 0.000 0.450 36 K N -0.020 120.374 120.400 -0.009 0.000 2.063 36 K HA -0.278 4.039 4.320 -0.005 0.000 0.208 36 K C 2.211 178.800 176.600 -0.018 0.000 1.048 36 K CA 2.195 58.474 56.287 -0.013 0.000 0.928 36 K CB -0.128 32.361 32.500 -0.018 0.000 0.713 36 K HN 0.570 nan 8.250 nan 0.000 0.442 37 E N 0.367 120.554 120.200 -0.022 0.000 2.106 37 E HA -0.135 4.212 4.350 -0.005 0.000 0.192 37 E C 2.071 178.658 176.600 -0.022 0.000 0.984 37 E CA 0.764 57.148 56.400 -0.026 0.000 0.806 37 E CB 0.033 29.718 29.700 -0.026 0.000 0.750 37 E HN 0.297 nan 8.360 nan 0.000 0.458 38 L N 0.437 121.647 121.223 -0.021 0.000 2.017 38 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 38 L C 2.501 179.368 176.870 -0.005 0.000 1.073 38 L CA 0.874 55.704 54.840 -0.017 0.000 0.745 38 L CB -0.404 41.650 42.059 -0.008 0.000 0.894 38 L HN 0.253 nan 8.230 nan 0.000 0.432 39 L N -0.294 120.925 121.223 -0.007 0.000 1.989 39 L HA -0.271 4.066 4.340 -0.005 0.000 0.211 39 L C 2.651 179.518 176.870 -0.005 0.000 1.071 39 L CA 1.651 56.487 54.840 -0.005 0.000 0.749 39 L CB -0.598 41.459 42.059 -0.003 0.000 0.890 39 L HN 0.343 nan 8.230 nan 0.000 0.431 40 E N 0.589 120.783 120.200 -0.009 0.000 2.130 40 E HA -0.244 4.103 4.350 -0.005 0.000 0.196 40 E C 2.054 178.650 176.600 -0.006 0.000 0.998 40 E CA 1.255 57.648 56.400 -0.011 0.000 0.806 40 E CB -0.063 29.624 29.700 -0.022 0.000 0.738 40 E HN 0.492 nan 8.360 nan 0.000 0.459 41 L N -1.058 120.163 121.223 -0.004 0.000 2.591 41 L HA 0.219 4.556 4.340 -0.005 0.000 0.228 41 L C 1.363 178.242 176.870 0.015 0.000 1.133 41 L CA 0.445 55.288 54.840 0.005 0.000 0.880 41 L CB 0.502 42.562 42.059 0.002 0.000 1.033 41 L HN 0.434 nan 8.230 nan 0.000 0.450 42 G N -0.801 108.005 108.800 0.011 0.000 2.175 42 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.182 42 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.182 42 G C 0.218 175.120 174.900 0.004 0.000 1.003 42 G CA 0.064 45.170 45.100 0.010 0.000 0.666 42 G HN 0.213 nan 8.290 nan 0.000 0.506 43 S N 0.723 116.429 115.700 0.010 0.000 2.525 43 S HA 0.559 5.026 4.470 -0.005 0.000 0.278 43 S C 0.601 175.153 174.600 -0.079 0.000 1.234 43 S CA -0.633 57.566 58.200 -0.002 0.000 1.058 43 S CB 0.416 63.676 63.200 0.100 0.000 0.983 43 S HN 0.339 nan 8.310 nan 0.000 0.495 44 N N 2.250 120.824 118.700 -0.210 0.000 2.479 44 N HA 0.247 4.984 4.740 -0.005 0.000 0.257 44 N C -0.936 174.366 175.510 -0.346 0.000 1.232 44 N CA 0.093 52.911 53.050 -0.387 0.000 0.920 44 N CB 1.074 38.983 38.487 -0.963 0.000 1.105 44 N HN 0.370 nan 8.380 nan 0.000 0.444 45 V N 1.348 121.130 119.914 -0.220 0.000 2.668 45 V HA 0.225 4.342 4.120 -0.005 0.000 0.304 45 V C -0.124 175.993 176.094 0.038 0.000 1.071 45 V CA -0.941 61.310 62.300 -0.082 0.000 0.894 45 V CB 2.079 33.894 31.823 -0.013 0.000 1.008 45 V HN 0.270 nan 8.190 nan 0.000 0.425 46 V N 5.959 125.912 119.914 0.065 0.000 2.364 46 V HA 0.452 4.569 4.120 -0.005 0.000 0.272 46 V C 0.114 176.250 176.094 0.070 0.000 1.036 46 V CA -0.321 62.050 62.300 0.119 0.000 0.880 46 V CB 1.261 33.164 31.823 0.135 0.000 0.991 46 V HN 0.792 nan 8.190 nan 0.000 0.460 47 I N 2.770 123.377 120.570 0.063 0.000 2.353 47 I HA 0.932 5.099 4.170 -0.005 0.000 0.293 47 I C 0.028 176.171 176.117 0.044 0.000 0.992 47 I CA -0.296 61.032 61.300 0.047 0.000 1.268 47 I CB 1.520 39.543 38.000 0.038 0.000 1.387 47 I HN 0.561 nan 8.210 nan 0.000 0.478 48 A N 4.745 127.590 122.820 0.043 0.000 2.414 48 A HA 0.899 5.216 4.320 -0.005 0.000 0.306 48 A C -0.397 177.211 177.584 0.040 0.000 1.054 48 A CA -0.062 52.000 52.037 0.041 0.000 0.724 48 A CB 1.657 20.684 19.000 0.045 0.000 1.267 48 A HN 1.135 nan 8.150 nan 0.000 0.418 49 S N 0.124 115.846 115.700 0.037 0.000 2.636 49 S HA 0.635 5.102 4.470 -0.005 0.000 0.266 49 S C 0.890 175.510 174.600 0.035 0.000 1.147 49 S CA 0.491 58.713 58.200 0.037 0.000 0.815 49 S CB 0.712 63.932 63.200 0.033 0.000 1.119 49 S HN 1.988 nan 8.310 nan 0.000 0.470 50 R N -0.014 120.507 120.500 0.035 0.000 2.152 50 R HA 0.405 4.741 4.340 -0.005 0.000 0.232 50 R C 1.348 177.664 176.300 0.027 0.000 1.117 50 R CA 1.963 58.083 56.100 0.033 0.000 0.981 50 R CB -1.845 28.476 30.300 0.035 0.000 0.870 50 R HN 1.560 nan 8.270 nan 0.000 0.451 51 K N 0.734 121.149 120.400 0.026 0.000 2.300 51 K HA 0.741 5.058 4.320 -0.005 0.000 0.264 51 K C 1.369 177.980 176.600 0.019 0.000 1.083 51 K CA 0.258 56.557 56.287 0.021 0.000 0.958 51 K CB -0.050 32.462 32.500 0.021 0.000 1.318 51 K HN 0.729 nan 8.250 nan 0.000 0.448 52 L N 0.931 122.163 121.223 0.016 0.000 2.056 52 L HA -0.080 4.257 4.340 -0.005 0.000 0.207 52 L C 2.283 179.161 176.870 0.012 0.000 1.078 52 L CA 2.221 57.070 54.840 0.014 0.000 0.749 52 L CB -0.886 41.180 42.059 0.012 0.000 0.901 52 L HN 0.813 nan 8.230 nan 0.000 0.433 53 E N -0.266 119.941 120.200 0.011 0.000 2.051 53 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 53 E C 2.396 179.003 176.600 0.011 0.000 0.991 53 E CA 1.408 57.813 56.400 0.010 0.000 0.799 53 E CB -0.481 29.224 29.700 0.008 0.000 0.748 53 E HN 0.620 nan 8.360 nan 0.000 0.449 54 R N 0.648 121.155 120.500 0.012 0.000 2.081 54 R HA -0.023 4.314 4.340 -0.005 0.000 0.235 54 R C 2.645 178.953 176.300 0.014 0.000 1.131 54 R CA 0.810 56.917 56.100 0.013 0.000 0.960 54 R CB -1.074 29.235 30.300 0.015 0.000 0.856 54 R HN 0.272 nan 8.270 nan 0.000 0.436 55 L N 0.178 121.411 121.223 0.016 0.000 2.017 55 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 55 L C 2.825 179.705 176.870 0.016 0.000 1.073 55 L CA 2.155 57.006 54.840 0.018 0.000 0.745 55 L CB -0.479 41.592 42.059 0.020 0.000 0.894 55 L HN 0.237 nan 8.230 nan 0.000 0.432 56 K N -0.609 119.799 120.400 0.013 0.000 2.057 56 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 56 K C 2.209 178.815 176.600 0.010 0.000 1.049 56 K CA 1.363 57.657 56.287 0.011 0.000 0.931 56 K CB -0.686 31.819 32.500 0.008 0.000 0.714 56 K HN 0.435 nan 8.250 nan 0.000 0.440 57 S N 0.766 116.471 115.700 0.009 0.000 2.370 57 S HA -0.140 4.327 4.470 -0.005 0.000 0.226 57 S C 2.264 176.869 174.600 0.008 0.000 1.033 57 S CA 1.164 59.369 58.200 0.008 0.000 1.011 57 S CB -0.560 62.645 63.200 0.008 0.000 0.852 57 S HN 0.607 nan 8.310 nan 0.000 0.457 58 A N 2.063 124.889 122.820 0.009 0.000 1.832 58 A HA 0.163 4.480 4.320 -0.005 0.000 0.214 58 A C 2.456 180.047 177.584 0.011 0.000 1.200 58 A CA 1.695 53.737 52.037 0.009 0.000 0.610 58 A CB -1.448 17.558 19.000 0.010 0.000 0.842 58 A HN 0.534 nan 8.150 nan 0.000 0.444 59 A N -0.362 122.468 122.820 0.016 0.000 1.986 59 A HA -0.255 4.062 4.320 -0.005 0.000 0.220 59 A C 1.766 179.360 177.584 0.016 0.000 1.171 59 A CA 2.364 54.413 52.037 0.020 0.000 0.640 59 A CB -0.715 18.300 19.000 0.026 0.000 0.811 59 A HN 0.504 nan 8.150 nan 0.000 0.451 60 D N -1.054 119.353 120.400 0.012 0.000 2.103 60 D HA 0.097 4.734 4.640 -0.005 0.000 0.199 60 D C 2.441 178.745 176.300 0.008 0.000 0.978 60 D CA 1.724 55.730 54.000 0.010 0.000 0.829 60 D CB -0.322 40.483 40.800 0.008 0.000 0.981 60 D HN 0.578 nan 8.370 nan 0.000 0.464 61 E N 0.464 120.667 120.200 0.006 0.000 2.150 61 E HA -0.082 4.265 4.350 -0.005 0.000 0.193 61 E C 2.198 178.799 176.600 0.003 0.000 0.985 61 E CA 0.755 57.157 56.400 0.004 0.000 0.814 61 E CB -0.817 28.884 29.700 0.002 0.000 0.752 61 E HN 0.256 nan 8.360 nan 0.000 0.466 62 L N -0.129 121.097 121.223 0.005 0.000 2.007 62 L HA -0.208 4.129 4.340 -0.005 0.000 0.205 62 L C 3.154 180.028 176.870 0.007 0.000 1.073 62 L CA 1.555 56.398 54.840 0.005 0.000 0.744 62 L CB -0.516 41.548 42.059 0.008 0.000 0.898 62 L HN 0.327 nan 8.230 nan 0.000 0.435 63 Q N -0.565 119.242 119.800 0.012 0.000 2.096 63 Q HA -0.314 4.023 4.340 -0.005 0.000 0.208 63 Q C 2.386 178.391 176.000 0.009 0.000 0.993 63 Q CA 1.631 57.443 55.803 0.014 0.000 0.862 63 Q CB -1.114 27.634 28.738 0.016 0.000 0.915 63 Q HN 0.720 nan 8.270 nan 0.000 0.416 64 A N 0.861 123.685 122.820 0.007 0.000 2.024 64 A HA -0.185 4.132 4.320 -0.005 0.000 0.220 64 A C 2.017 179.602 177.584 0.002 0.000 1.164 64 A CA 1.816 53.855 52.037 0.004 0.000 0.643 64 A CB -1.423 17.579 19.000 0.004 0.000 0.806 64 A HN 0.752 nan 8.150 nan 0.000 0.451 65 N N -1.010 117.691 118.700 0.001 0.000 2.515 65 N HA 0.426 5.163 4.740 -0.005 0.000 0.191 65 N C 0.397 175.907 175.510 -0.001 0.000 1.182 65 N CA 0.951 54.000 53.050 -0.002 0.000 0.879 65 N CB -0.981 37.503 38.487 -0.005 0.000 0.984 65 N HN 0.888 nan 8.380 nan 0.000 0.453 66 L N 0.091 121.315 121.223 0.003 0.000 2.307 66 L HA 0.836 5.173 4.340 -0.005 0.000 0.282 66 L C -2.171 174.701 176.870 0.004 0.000 1.051 66 L CA -2.079 52.763 54.840 0.004 0.000 0.804 66 L CB 0.357 nan 42.059 nan 0.000 1.197 66 L HN 0.152 nan 8.230 nan 0.000 0.431 67 P HA 0.367 nan 4.420 nan 0.000 0.272 67 P C -1.884 175.420 177.300 0.006 0.000 1.223 67 P CA -1.250 61.852 63.100 0.004 0.000 0.784 67 P CB 0.094 31.796 31.700 0.003 0.000 0.923 68 P HA -0.151 nan 4.420 nan 0.000 0.217 68 P C 1.182 178.486 177.300 0.007 0.000 1.148 68 P CA 1.597 64.700 63.100 0.006 0.000 0.828 68 P CB -0.077 31.625 31.700 0.004 0.000 0.783 69 T N -1.717 112.841 114.554 0.007 0.000 3.144 69 T HA 0.081 4.428 4.350 -0.005 0.000 0.249 69 T C 0.587 175.292 174.700 0.009 0.000 1.089 69 T CA -0.217 61.887 62.100 0.008 0.000 0.989 69 T CB -0.599 68.273 68.868 0.006 0.000 0.992 69 T HN -0.176 nan 8.240 nan 0.000 0.540 70 K N 1.863 122.270 120.400 0.010 0.000 2.379 70 K HA 0.168 4.485 4.320 -0.005 0.000 0.284 70 K C 1.393 178.004 176.600 0.017 0.000 1.044 70 K CA 0.093 56.387 56.287 0.012 0.000 0.974 70 K CB 0.588 33.095 32.500 0.011 0.000 0.962 70 K HN 0.059 nan 8.250 nan 0.000 0.474 71 Q N 2.075 121.885 119.800 0.017 0.000 2.083 71 Q HA 0.008 4.345 4.340 -0.005 0.000 0.198 71 Q C 0.032 176.053 176.000 0.034 0.000 0.969 71 Q CA 1.053 56.870 55.803 0.024 0.000 0.838 71 Q CB -0.112 28.638 28.738 0.019 0.000 0.900 71 Q HN 0.693 nan 8.270 nan 0.000 0.436 72 A N 1.849 124.682 122.820 0.022 0.000 2.450 72 A HA 0.274 4.591 4.320 -0.005 0.000 0.255 72 A C -0.236 177.374 177.584 0.042 0.000 1.096 72 A CA 0.009 52.055 52.037 0.016 0.000 0.778 72 A CB 0.165 19.161 19.000 -0.006 0.000 1.031 72 A HN 0.145 nan 8.150 nan 0.000 0.494 73 R N 0.927 121.477 120.500 0.082 0.000 2.664 73 R HA 0.584 4.921 4.340 -0.005 0.000 0.286 73 R C -1.145 175.233 176.300 0.130 0.000 0.967 73 R CA -0.765 55.417 56.100 0.137 0.000 0.933 73 R CB 1.977 32.428 30.300 0.252 0.000 1.146 73 R HN 0.491 nan 8.270 nan 0.000 0.468 74 V N 2.874 122.851 119.914 0.105 0.000 2.435 74 V HA 0.498 4.615 4.120 -0.005 0.000 0.290 74 V C -0.239 175.923 176.094 0.114 0.000 1.030 74 V CA -0.819 61.540 62.300 0.099 0.000 0.881 74 V CB 1.346 33.202 31.823 0.054 0.000 0.983 74 V HN 0.536 nan 8.190 nan 0.000 0.445 75 I N 6.635 127.288 120.570 0.139 0.000 2.465 75 I HA 0.566 4.732 4.170 -0.005 0.000 0.291 75 I C -2.513 173.645 176.117 0.068 0.000 1.014 75 I CA -1.934 59.421 61.300 0.092 0.000 1.093 75 I CB 2.954 41.007 38.000 0.089 0.000 1.267 75 I HN 0.491 nan 8.210 nan 0.000 0.431 76 P HA 0.493 nan 4.420 nan 0.000 0.296 76 P C -0.988 176.327 177.300 0.024 0.000 1.306 76 P CA -0.293 62.826 63.100 0.032 0.000 0.818 76 P CB 1.165 32.879 31.700 0.023 0.000 0.969 77 I N 2.158 122.744 120.570 0.028 0.000 2.499 77 I HA 0.291 4.458 4.170 -0.005 0.000 0.288 77 I C 0.447 176.578 176.117 0.023 0.000 1.048 77 I CA -0.924 60.388 61.300 0.020 0.000 1.062 77 I CB 2.450 40.463 38.000 0.021 0.000 1.238 77 I HN 0.300 nan 8.210 nan 0.000 0.426 78 Q N 5.234 125.045 119.800 0.018 0.000 2.314 78 Q HA 0.384 4.721 4.340 -0.005 0.000 0.258 78 Q C -1.279 174.736 176.000 0.025 0.000 0.954 78 Q CA -0.010 55.806 55.803 0.022 0.000 0.890 78 Q CB 1.543 30.292 28.738 0.018 0.000 1.210 78 Q HN 0.778 nan 8.270 nan 0.000 0.410 79 C N 4.615 123.935 119.300 0.032 0.000 2.871 79 C HA 0.345 4.802 4.460 -0.005 0.000 0.378 79 C C -1.301 173.718 174.990 0.048 0.000 1.052 79 C CA -0.890 58.151 59.018 0.039 0.000 1.250 79 C CB 1.308 29.075 27.740 0.044 0.000 1.689 79 C HN 0.999 nan 8.230 nan 0.000 0.506 80 N N 4.159 122.891 118.700 0.053 0.000 2.469 80 N HA 0.268 5.005 4.740 -0.005 0.000 0.239 80 N C 1.095 176.661 175.510 0.094 0.000 1.053 80 N CA -0.595 52.495 53.050 0.066 0.000 0.937 80 N CB 0.550 39.075 38.487 0.063 0.000 1.163 80 N HN 0.761 nan 8.380 nan 0.000 0.509 81 I N 0.763 121.394 120.570 0.100 0.000 3.083 81 I HA -0.064 4.103 4.170 -0.005 0.000 0.273 81 I C 1.240 177.484 176.117 0.211 0.000 1.297 81 I CA 0.674 62.060 61.300 0.144 0.000 1.452 81 I CB 0.027 38.093 38.000 0.111 0.000 1.078 81 I HN 0.256 nan 8.210 nan 0.000 0.484 82 R N 1.304 121.905 120.500 0.168 0.000 2.236 82 R HA 0.070 4.407 4.340 -0.005 0.000 0.208 82 R C 0.596 177.085 176.300 0.314 0.000 1.036 82 R CA 0.272 56.493 56.100 0.203 0.000 1.001 82 R CB -0.353 30.023 30.300 0.127 0.000 0.896 82 R HN 0.385 nan 8.270 nan 0.000 0.464 83 N N 1.288 120.123 118.700 0.224 0.000 2.469 83 N HA -0.024 4.713 4.740 -0.005 0.000 0.253 83 N C 0.205 175.729 175.510 0.024 0.000 0.970 83 N CA 0.043 53.170 53.050 0.129 0.000 0.940 83 N CB 1.663 40.194 38.487 0.074 0.000 1.128 83 N HN 0.057 nan 8.380 nan 0.000 0.503 84 E N 3.004 123.087 120.200 -0.195 0.000 2.085 84 E HA -0.267 4.080 4.350 -0.005 0.000 0.194 84 E C 1.496 177.978 176.600 -0.197 0.000 0.994 84 E CA 2.113 58.232 56.400 -0.468 0.000 0.801 84 E CB 0.250 29.474 29.700 -0.792 0.000 0.743 84 E HN 0.764 nan 8.360 nan 0.000 0.453 85 E N 1.088 121.219 120.200 -0.114 0.000 2.110 85 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 85 E C 1.697 178.277 176.600 -0.034 0.000 0.988 85 E CA 1.582 57.945 56.400 -0.062 0.000 0.804 85 E CB -0.708 28.971 29.700 -0.037 0.000 0.745 85 E HN 0.541 nan 8.360 nan 0.000 0.458 86 E N -0.096 120.095 120.200 -0.015 0.000 2.107 86 E HA -0.066 4.281 4.350 -0.005 0.000 0.191 86 E C 2.348 178.955 176.600 0.012 0.000 0.982 86 E CA 0.998 57.401 56.400 0.006 0.000 0.809 86 E CB -0.066 29.649 29.700 0.025 0.000 0.756 86 E HN 0.385 nan 8.360 nan 0.000 0.459 87 V N 2.397 122.320 119.914 0.014 0.000 2.287 87 V HA -0.298 3.818 4.120 -0.005 0.000 0.248 87 V C 1.930 178.027 176.094 0.005 0.000 1.053 87 V CA 1.832 64.149 62.300 0.028 0.000 1.027 87 V CB -0.577 31.275 31.823 0.048 0.000 0.646 87 V HN 0.270 nan 8.190 nan 0.000 0.447 88 N N 0.811 119.497 118.700 -0.024 0.000 2.061 88 N HA -0.174 4.563 4.740 -0.005 0.000 0.193 88 N C 1.643 177.147 175.510 -0.010 0.000 1.030 88 N CA 1.726 54.764 53.050 -0.022 0.000 0.856 88 N CB -0.689 37.776 38.487 -0.038 0.000 1.023 88 N HN 0.483 nan 8.380 nan 0.000 0.424 89 N N 0.913 119.608 118.700 -0.009 0.000 2.166 89 N HA -0.113 4.624 4.740 -0.005 0.000 0.186 89 N C 1.802 177.310 175.510 -0.003 0.000 1.019 89 N CA 0.384 53.429 53.050 -0.007 0.000 0.856 89 N CB -0.531 37.953 38.487 -0.005 0.000 0.993 89 N HN 0.244 nan 8.380 nan 0.000 0.426 90 L N 0.550 121.777 121.223 0.006 0.000 2.017 90 L HA -0.053 4.283 4.340 -0.005 0.000 0.208 90 L C 1.899 178.775 176.870 0.009 0.000 1.073 90 L CA 1.371 56.218 54.840 0.013 0.000 0.745 90 L CB -0.608 41.468 42.059 0.027 0.000 0.894 90 L HN -0.097 nan 8.230 nan 0.000 0.432 91 V N -0.118 119.802 119.914 0.010 0.000 2.343 91 V HA -0.285 3.832 4.120 -0.005 0.000 0.247 91 V C 2.873 178.957 176.094 -0.015 0.000 1.051 91 V CA 1.927 64.229 62.300 0.004 0.000 1.036 91 V CB -0.882 30.951 31.823 0.017 0.000 0.654 91 V HN 0.572 nan 8.190 nan 0.000 0.451 92 K N 0.934 121.327 120.400 -0.013 0.000 2.032 92 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 92 K C 2.549 179.127 176.600 -0.038 0.000 1.048 92 K CA 2.116 58.390 56.287 -0.022 0.000 0.927 92 K CB -0.837 31.653 32.500 -0.016 0.000 0.712 92 K HN 0.853 nan 8.250 nan 0.000 0.441 93 S N -0.724 114.957 115.700 -0.033 0.000 2.423 93 S HA -0.121 4.346 4.470 -0.005 0.000 0.231 93 S C 2.143 176.708 174.600 -0.058 0.000 1.014 93 S CA 1.772 59.943 58.200 -0.048 0.000 0.965 93 S CB -0.879 62.298 63.200 -0.038 0.000 0.785 93 S HN 0.602 nan 8.310 nan 0.000 0.495 94 T N 2.903 117.441 114.554 -0.026 0.000 2.777 94 T HA 0.152 4.499 4.350 -0.005 0.000 0.266 94 T C 1.714 176.397 174.700 -0.029 0.000 1.040 94 T CA 1.361 63.473 62.100 0.020 0.000 1.141 94 T CB -0.473 68.412 68.868 0.030 0.000 0.868 94 T HN 0.306 nan 8.240 nan 0.000 0.444 95 L N 0.878 122.038 121.223 -0.106 0.000 2.056 95 L HA -0.105 4.232 4.340 -0.005 0.000 0.207 95 L C 2.512 179.296 176.870 -0.144 0.000 1.078 95 L CA 1.085 55.811 54.840 -0.189 0.000 0.749 95 L CB -0.570 41.375 42.059 -0.190 0.000 0.901 95 L HN 0.152 nan 8.230 nan 0.000 0.433 96 D N -0.359 119.975 120.400 -0.110 0.000 2.092 96 D HA -0.175 4.462 4.640 -0.005 0.000 0.193 96 D C 2.151 178.354 176.300 -0.163 0.000 0.994 96 D CA 1.942 55.874 54.000 -0.112 0.000 0.828 96 D CB -0.425 40.318 40.800 -0.094 0.000 0.963 96 D HN 0.257 nan 8.370 nan 0.000 0.450 97 T N -0.372 114.043 114.554 -0.232 0.000 2.759 97 T HA -0.151 4.196 4.350 -0.005 0.000 0.269 97 T C 1.303 175.735 174.700 -0.447 0.000 1.042 97 T CA 1.039 62.858 62.100 -0.468 0.000 1.140 97 T CB -0.061 68.370 68.868 -0.727 0.000 0.864 97 T HN 0.084 nan 8.240 nan 0.000 0.455 98 F N -0.556 119.306 119.950 -0.147 0.000 2.856 98 F HA 0.395 4.919 4.527 -0.005 0.000 0.338 98 F C 1.580 177.250 175.800 -0.216 0.000 1.005 98 F CA -0.942 56.954 58.000 -0.172 0.000 1.155 98 F CB 0.205 39.098 39.000 -0.179 0.000 1.010 98 F HN 0.071 nan 8.300 nan 0.000 0.587 99 G N 2.671 111.410 108.800 -0.101 0.000 3.161 99 G HA2 0.467 4.424 3.960 -0.005 0.000 0.293 99 G HA3 0.467 4.424 3.960 -0.005 0.000 0.293 99 G C -0.274 174.257 174.900 -0.616 0.000 0.893 99 G CA -0.172 44.766 45.100 -0.270 0.000 1.756 99 G HN 0.240 nan 8.290 nan 0.000 0.549 100 K N 0.369 120.331 120.400 -0.730 0.000 2.548 100 K HA 0.702 5.019 4.320 -0.005 0.000 0.282 100 K C -1.598 174.419 176.600 -0.971 0.000 1.006 100 K CA -1.150 54.306 56.287 -1.385 0.000 0.892 100 K CB 1.779 33.861 32.500 -0.697 0.000 1.499 100 K HN 0.070 nan 8.250 nan 0.000 0.433 101 I N 1.714 121.633 120.570 -1.084 0.000 2.468 101 I HA 0.228 4.394 4.170 -0.005 0.000 0.285 101 I C -0.334 175.640 176.117 -0.240 0.000 1.039 101 I CA -0.652 60.374 61.300 -0.456 0.000 1.074 101 I CB 1.848 39.698 38.000 -0.250 0.000 1.228 101 I HN 0.714 nan 8.210 nan 0.000 0.436 102 N N 4.457 122.934 118.700 -0.371 0.000 2.439 102 N HA 0.257 4.994 4.740 -0.005 0.000 0.176 102 N C -0.656 174.587 175.510 -0.445 0.000 1.029 102 N CA 0.662 53.392 53.050 -0.533 0.000 0.886 102 N CB 0.347 38.150 38.487 -1.140 0.000 1.057 102 N HN 0.330 nan 8.380 nan 0.000 0.437 103 F N 0.354 120.314 119.950 0.017 0.000 2.551 103 F HA 0.529 5.053 4.527 -0.004 0.000 0.316 103 F C -0.869 174.951 175.800 0.033 0.000 1.089 103 F CA -1.368 56.649 58.000 0.029 0.000 0.915 103 F CB 1.942 40.944 39.000 0.005 0.000 1.186 103 F HN -0.219 nan 8.300 nan 0.000 0.456 104 L N 3.723 125.100 121.223 0.257 0.000 2.381 104 L HA 0.775 5.112 4.340 -0.005 0.000 0.274 104 L C -1.508 175.449 176.870 0.145 0.000 0.988 104 L CA -0.647 54.296 54.840 0.171 0.000 0.824 104 L CB 1.898 44.054 42.059 0.162 0.000 1.263 104 L HN 0.402 nan 8.230 nan 0.000 0.410 105 V N 4.959 124.938 119.914 0.108 0.000 2.378 105 V HA 0.485 4.602 4.120 -0.005 0.000 0.288 105 V C -0.373 175.765 176.094 0.072 0.000 1.016 105 V CA -0.717 61.630 62.300 0.079 0.000 0.840 105 V CB 1.394 33.249 31.823 0.053 0.000 0.994 105 V HN 0.727 nan 8.190 nan 0.000 0.431 106 N N 4.133 122.876 118.700 0.072 0.000 2.521 106 N HA 0.187 4.924 4.740 -0.005 0.000 0.236 106 N C 0.333 175.872 175.510 0.048 0.000 1.067 106 N CA 0.037 53.126 53.050 0.065 0.000 0.939 106 N CB 1.010 39.540 38.487 0.072 0.000 1.201 106 N HN 0.701 nan 8.380 nan 0.000 0.511 107 N N 0.642 119.368 118.700 0.043 0.000 2.160 107 N HA 0.080 4.817 4.740 -0.005 0.000 0.226 107 N C 0.251 175.780 175.510 0.032 0.000 1.256 107 N CA -0.357 52.713 53.050 0.034 0.000 0.890 107 N CB 0.569 39.075 38.487 0.032 0.000 1.116 107 N HN 0.426 nan 8.380 nan 0.000 0.517 108 G N -0.393 108.428 108.800 0.035 0.000 2.378 108 G HA2 0.496 4.453 3.960 -0.005 0.000 0.255 108 G HA3 0.496 4.453 3.960 -0.005 0.000 0.255 108 G C 0.253 175.165 174.900 0.019 0.000 1.270 108 G CA 0.359 45.479 45.100 0.032 0.000 0.876 108 G HN 0.438 nan 8.290 nan 0.000 0.521 109 G N -0.092 108.717 108.800 0.015 0.000 2.428 109 G HA2 0.520 4.477 3.960 -0.005 0.000 0.681 109 G HA3 0.520 4.477 3.960 -0.005 0.000 0.681 109 G C 0.019 174.917 174.900 -0.002 0.000 1.340 109 G CA -0.086 45.011 45.100 -0.004 0.000 0.915 109 G HN 1.726 nan 8.290 nan 0.000 0.645 110 G N -0.640 108.150 108.800 -0.018 0.000 3.187 110 G HA2 1.073 5.030 3.960 -0.005 0.000 0.175 110 G HA3 1.073 5.030 3.960 -0.005 0.000 0.175 110 G C -0.508 174.344 174.900 -0.080 0.000 1.112 110 G CA 0.997 46.092 45.100 -0.008 0.000 0.821 110 G HN 1.989 nan 8.290 nan 0.000 0.636 111 Q N -1.380 118.368 119.800 -0.088 0.000 2.852 111 Q HA 0.431 4.768 4.340 -0.005 0.000 0.250 111 Q C -1.944 174.038 176.000 -0.030 0.000 0.988 111 Q CA -0.962 54.689 55.803 -0.254 0.000 0.905 111 Q CB 0.610 29.188 28.738 -0.267 0.000 1.896 111 Q HN 1.158 nan 8.270 nan 0.000 0.464 112 F N -0.106 119.779 119.950 -0.109 0.000 2.576 112 F HA 0.797 5.320 4.527 -0.006 0.000 0.313 112 F C -1.497 174.321 175.800 0.031 0.000 1.078 112 F CA -1.374 56.623 58.000 -0.005 0.000 0.921 112 F CB 1.297 40.323 39.000 0.043 0.000 1.232 112 F HN 0.479 nan 8.300 nan 0.000 0.459 113 L N 2.787 124.091 121.223 0.134 0.000 2.326 113 L HA 0.667 5.004 4.340 -0.005 0.000 0.278 113 L C 0.141 177.096 176.870 0.142 0.000 1.092 113 L CA -0.511 54.345 54.840 0.027 0.000 0.810 113 L CB 1.393 43.458 42.059 0.010 0.000 1.153 113 L HN 0.906 nan 8.230 nan 0.000 0.439 114 S N 3.114 118.831 115.700 0.028 0.000 2.558 114 S HA 0.476 4.943 4.470 -0.005 0.000 0.277 114 S C -2.853 171.730 174.600 -0.028 0.000 1.143 114 S CA -0.964 57.290 58.200 0.090 0.000 0.865 114 S CB 2.127 65.475 63.200 0.246 0.000 1.102 114 S HN 0.234 nan 8.310 nan 0.000 0.454 115 P HA 0.206 nan 4.420 nan 0.000 0.265 115 P C 0.438 177.627 177.300 -0.185 0.000 1.193 115 P CA 0.190 63.203 63.100 -0.145 0.000 0.765 115 P CB 0.461 31.988 31.700 -0.287 0.000 0.823 116 A N 3.585 126.296 122.820 -0.182 0.000 1.940 116 A HA -0.246 4.071 4.320 -0.005 0.000 0.219 116 A C 2.096 179.584 177.584 -0.161 0.000 1.176 116 A CA 1.731 53.670 52.037 -0.163 0.000 0.631 116 A CB -1.154 17.768 19.000 -0.130 0.000 0.814 116 A HN 0.652 nan 8.150 nan 0.000 0.446 117 E N -1.061 118.998 120.200 -0.234 0.000 2.160 117 E HA -0.246 4.101 4.350 -0.005 0.000 0.195 117 E C 1.124 177.673 176.600 -0.085 0.000 0.991 117 E CA 1.292 57.563 56.400 -0.215 0.000 0.810 117 E CB -0.092 29.415 29.700 -0.322 0.000 0.742 117 E HN 0.767 nan 8.360 nan 0.000 0.466 118 H N -0.795 118.270 119.070 -0.008 0.000 2.551 118 H HA 0.221 4.774 4.556 -0.005 0.000 0.271 118 H C 0.125 175.491 175.328 0.062 0.000 0.984 118 H CA -0.042 56.019 56.048 0.022 0.000 1.164 118 H CB -0.019 29.762 29.762 0.031 0.000 1.437 118 H HN 0.120 nan 8.280 nan 0.000 0.550 119 I N 2.863 123.519 120.570 0.144 0.000 2.436 119 I HA -0.030 4.137 4.170 -0.005 0.000 0.289 119 I C 0.789 177.014 176.117 0.182 0.000 1.083 119 I CA -0.182 61.230 61.300 0.187 0.000 1.372 119 I CB 0.475 38.495 38.000 0.035 0.000 1.408 119 I HN 0.113 nan 8.210 nan 0.000 0.516 120 S N 3.666 119.499 115.700 0.222 0.000 2.600 120 S HA 0.112 4.579 4.470 -0.005 0.000 0.265 120 S C 1.284 176.029 174.600 0.242 0.000 1.325 120 S CA -0.366 57.941 58.200 0.177 0.000 1.002 120 S CB 1.315 64.605 63.200 0.149 0.000 0.921 120 S HN 0.705 nan 8.310 nan 0.000 0.554 121 S N 0.506 116.332 115.700 0.210 0.000 2.382 121 S HA -0.155 4.312 4.470 -0.005 0.000 0.228 121 S C 1.821 176.718 174.600 0.494 0.000 1.027 121 S CA 0.990 59.399 58.200 0.347 0.000 0.991 121 S CB -0.777 62.580 63.200 0.261 0.000 0.823 121 S HN 0.744 nan 8.310 nan 0.000 0.469 122 K N 1.754 122.332 120.400 0.297 0.000 2.057 122 K HA 0.007 4.324 4.320 -0.005 0.000 0.207 122 K C 2.285 179.076 176.600 0.319 0.000 1.049 122 K CA 1.445 57.887 56.287 0.258 0.000 0.931 122 K CB -1.532 31.055 32.500 0.144 0.000 0.714 122 K HN 0.603 nan 8.250 nan 0.000 0.440 123 G N -0.465 108.553 108.800 0.362 0.000 2.394 123 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.215 123 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.215 123 G C 1.439 176.668 174.900 0.548 0.000 1.165 123 G CA 0.780 46.191 45.100 0.518 0.000 0.784 123 G HN 0.632 nan 8.290 nan 0.000 0.535 124 W N 1.365 122.842 121.300 0.295 0.000 2.315 124 W HA -0.221 4.436 4.660 -0.005 0.000 0.323 124 W C 2.277 178.816 176.519 0.034 0.000 1.233 124 W CA 1.940 59.362 57.345 0.129 0.000 1.267 124 W CB -0.634 28.811 29.460 -0.025 0.000 1.160 124 W HN 0.436 nan 8.180 nan 0.000 0.474 125 H N 0.216 119.438 119.070 0.252 0.000 2.352 125 H HA -0.104 4.449 4.556 -0.005 0.000 0.299 125 H C 2.508 177.841 175.328 0.009 0.000 1.097 125 H CA 2.679 58.786 56.048 0.099 0.000 1.311 125 H CB -0.827 29.041 29.762 0.176 0.000 1.377 125 H HN 0.180 nan 8.280 nan 0.000 0.504 126 A N 0.316 123.242 122.820 0.178 0.000 1.873 126 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 126 A C 2.608 180.182 177.584 -0.016 0.000 1.193 126 A CA 2.171 54.269 52.037 0.102 0.000 0.629 126 A CB -1.012 18.079 19.000 0.152 0.000 0.826 126 A HN 0.261 nan 8.150 nan 0.000 0.447 127 V N -0.274 119.575 119.914 -0.108 0.000 2.307 127 V HA -0.202 3.915 4.120 -0.005 0.000 0.245 127 V C 2.535 178.440 176.094 -0.316 0.000 1.045 127 V CA 1.742 63.866 62.300 -0.294 0.000 1.024 127 V CB -0.633 30.791 31.823 -0.664 0.000 0.651 127 V HN 0.565 nan 8.190 nan 0.000 0.449 128 L N -0.141 120.836 121.223 -0.411 0.000 2.017 128 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 128 L C 2.827 179.568 176.870 -0.214 0.000 1.073 128 L CA 1.976 56.574 54.840 -0.403 0.000 0.745 128 L CB -0.360 41.358 42.059 -0.568 0.000 0.894 128 L HN 0.362 nan 8.230 nan 0.000 0.432 129 E N -0.905 119.217 120.200 -0.129 0.000 2.107 129 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 129 E C 2.059 178.620 176.600 -0.065 0.000 0.982 129 E CA 1.443 57.805 56.400 -0.063 0.000 0.809 129 E CB -0.218 29.499 29.700 0.028 0.000 0.756 129 E HN 0.605 nan 8.360 nan 0.000 0.459 130 T N 0.328 114.851 114.554 -0.051 0.000 2.770 130 T HA -0.067 4.279 4.350 -0.005 0.000 0.263 130 T C 1.752 176.424 174.700 -0.048 0.000 1.039 130 T CA 1.558 63.640 62.100 -0.031 0.000 1.142 130 T CB -0.366 68.493 68.868 -0.015 0.000 0.868 130 T HN 0.315 nan 8.240 nan 0.000 0.435 131 N N 0.313 118.962 118.700 -0.084 0.000 2.251 131 N HA 0.112 4.849 4.740 -0.005 0.000 0.181 131 N C 1.501 176.972 175.510 -0.065 0.000 1.019 131 N CA 0.449 53.454 53.050 -0.075 0.000 0.862 131 N CB -0.009 38.412 38.487 -0.111 0.000 0.992 131 N HN 0.107 nan 8.380 nan 0.000 0.429 132 L N -0.128 121.037 121.223 -0.097 0.000 2.265 132 L HA 0.215 4.552 4.340 -0.005 0.000 0.195 132 L C 1.788 178.612 176.870 -0.076 0.000 1.083 132 L CA 1.630 56.422 54.840 -0.080 0.000 0.798 132 L CB -0.976 41.016 42.059 -0.112 0.000 0.989 132 L HN -0.013 nan 8.230 nan 0.000 0.472 133 T N -0.019 114.453 114.554 -0.138 0.000 2.746 133 T HA -0.098 4.249 4.350 -0.005 0.000 0.267 133 T C 1.684 176.177 174.700 -0.345 0.000 1.039 133 T CA 1.332 63.282 62.100 -0.250 0.000 1.142 133 T CB -0.929 67.752 68.868 -0.311 0.000 0.866 133 T HN 0.569 nan 8.240 nan 0.000 0.444 134 G N 1.052 109.738 108.800 -0.190 0.000 2.440 134 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.218 134 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.218 134 G C 1.728 176.646 174.900 0.031 0.000 1.154 134 G CA 1.480 46.548 45.100 -0.054 0.000 0.767 134 G HN 0.442 nan 8.290 nan 0.000 0.552 135 T N 0.705 115.278 114.554 0.032 0.000 2.746 135 T HA -0.123 4.224 4.350 -0.005 0.000 0.267 135 T C 1.917 176.695 174.700 0.130 0.000 1.039 135 T CA 1.203 63.350 62.100 0.079 0.000 1.142 135 T CB -0.286 68.618 68.868 0.061 0.000 0.866 135 T HN 0.267 nan 8.240 nan 0.000 0.444 136 F N 1.216 121.152 119.950 -0.024 0.000 2.095 136 F HA -0.155 4.368 4.527 -0.005 0.000 0.298 136 F C 1.970 177.879 175.800 0.183 0.000 1.104 136 F CA 1.081 59.096 58.000 0.024 0.000 1.232 136 F CB -0.599 38.370 39.000 -0.053 0.000 0.987 136 F HN 0.126 nan 8.300 nan 0.000 0.475 137 Y N -0.099 120.137 120.300 -0.106 0.000 2.181 137 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 137 Y C 2.577 178.410 175.900 -0.112 0.000 1.146 137 Y CA 1.132 59.114 58.100 -0.195 0.000 1.164 137 Y CB -1.156 37.295 38.460 -0.014 0.000 0.982 137 Y HN 0.108 nan 8.280 nan 0.000 0.515 138 M N -1.367 118.327 119.600 0.157 0.000 2.086 138 M HA -0.225 4.252 4.480 -0.005 0.000 0.261 138 M C 2.401 178.780 176.300 0.131 0.000 1.067 138 M CA 1.125 56.501 55.300 0.125 0.000 1.116 138 M CB -1.540 31.133 32.600 0.121 0.000 1.348 138 M HN 0.304 nan 8.290 nan 0.000 0.407 139 C N 0.264 119.655 119.300 0.152 0.000 2.413 139 C HA -0.178 4.279 4.460 -0.005 0.000 0.277 139 C C 2.839 178.031 174.990 0.337 0.000 1.228 139 C CA 1.094 60.282 59.018 0.284 0.000 1.731 139 C CB -0.967 26.949 27.740 0.293 0.000 2.042 139 C HN 0.559 nan 8.230 nan 0.000 0.468 140 K N 0.934 121.436 120.400 0.170 0.000 2.063 140 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 140 K C 2.046 178.706 176.600 0.099 0.000 1.048 140 K CA 1.764 58.120 56.287 0.114 0.000 0.928 140 K CB -0.284 32.071 32.500 -0.243 0.000 0.713 140 K HN 0.447 nan 8.250 nan 0.000 0.442 141 A N 0.831 123.685 122.820 0.057 0.000 1.873 141 A HA -0.101 4.215 4.320 -0.005 0.000 0.215 141 A C 2.229 179.856 177.584 0.073 0.000 1.186 141 A CA 1.666 53.731 52.037 0.047 0.000 0.616 141 A CB -0.746 18.271 19.000 0.030 0.000 0.823 141 A HN 0.303 nan 8.150 nan 0.000 0.442 142 V N -3.126 116.851 119.914 0.105 0.000 2.515 142 V HA -0.209 3.907 4.120 -0.005 0.000 0.250 142 V C 2.245 178.399 176.094 0.100 0.000 1.058 142 V CA 2.009 64.378 62.300 0.115 0.000 1.064 142 V CB -1.309 30.596 31.823 0.136 0.000 0.675 142 V HN 0.524 nan 8.190 nan 0.000 0.461 143 Y N 2.318 122.547 120.300 -0.119 0.000 2.089 143 Y HA -0.149 4.398 4.550 -0.005 0.000 0.282 143 Y C 2.835 178.590 175.900 -0.242 0.000 1.139 143 Y CA 2.230 60.106 58.100 -0.374 0.000 1.123 143 Y CB -0.585 37.345 38.460 -0.882 0.000 0.980 143 Y HN 0.270 nan 8.280 nan 0.000 0.493 144 S N -0.408 115.234 115.700 -0.096 0.000 2.382 144 S HA -0.195 4.272 4.470 -0.005 0.000 0.228 144 S C 2.184 176.723 174.600 -0.101 0.000 1.027 144 S CA 1.469 59.589 58.200 -0.133 0.000 0.991 144 S CB -0.704 62.501 63.200 0.009 0.000 0.823 144 S HN 0.697 nan 8.310 nan 0.000 0.469 145 S N -1.003 114.695 115.700 -0.003 0.000 2.436 145 S HA 0.039 4.506 4.470 -0.005 0.000 0.228 145 S C 1.270 175.999 174.600 0.216 0.000 1.014 145 S CA 0.256 58.505 58.200 0.082 0.000 0.950 145 S CB -0.121 63.135 63.200 0.094 0.000 0.784 145 S HN 0.814 nan 8.310 nan 0.000 0.504 146 W N -0.192 121.044 121.300 -0.106 0.000 5.233 146 W HA 0.285 4.942 4.660 -0.005 0.000 0.164 146 W C 1.464 177.973 176.519 -0.016 0.000 1.120 146 W CA 0.058 57.371 57.345 -0.053 0.000 1.836 146 W CB -0.167 29.225 29.460 -0.113 0.000 0.544 146 W HN 0.184 nan 8.180 nan 0.000 1.083 147 M N 1.444 121.065 119.600 0.035 0.000 2.319 147 M HA -0.133 4.344 4.480 -0.005 0.000 0.265 147 M C 1.926 178.047 176.300 -0.298 0.000 1.068 147 M CA 1.467 56.734 55.300 -0.055 0.000 1.118 147 M CB -0.538 32.106 32.600 0.075 0.000 1.395 147 M HN -0.102 nan 8.290 nan 0.000 0.435 148 K N 0.684 120.687 120.400 -0.662 0.000 2.074 148 K HA -0.218 4.098 4.320 -0.005 0.000 0.209 148 K C 2.035 178.333 176.600 -0.503 0.000 1.048 148 K CA 2.040 57.772 56.287 -0.925 0.000 0.926 148 K CB 0.044 31.740 32.500 -1.340 0.000 0.713 148 K HN 0.211 nan 8.250 nan 0.000 0.444 149 E N -0.972 118.934 120.200 -0.489 0.000 2.216 149 E HA -0.053 4.294 4.350 -0.005 0.000 0.192 149 E C 1.047 177.250 176.600 -0.661 0.000 0.973 149 E CA 0.980 57.044 56.400 -0.561 0.000 0.851 149 E CB -0.115 29.186 29.700 -0.664 0.000 0.804 149 E HN 0.680 nan 8.360 nan 0.000 0.477 150 H N -1.265 117.501 119.070 -0.506 0.000 2.827 150 H HA 0.543 5.096 4.556 -0.005 0.000 0.269 150 H C 1.031 176.243 175.328 -0.193 0.000 1.031 150 H CA 0.436 56.227 56.048 -0.428 0.000 1.202 150 H CB 1.376 30.686 29.762 -0.753 0.000 1.511 150 H HN 0.508 nan 8.280 nan 0.000 0.517 151 G N -0.431 108.343 108.800 -0.043 0.000 2.760 151 G HA2 0.243 4.200 3.960 -0.005 0.000 0.246 151 G HA3 0.243 4.200 3.960 -0.005 0.000 0.246 151 G C 0.123 175.085 174.900 0.103 0.000 1.359 151 G CA -0.301 44.823 45.100 0.041 0.000 0.861 151 G HN 0.966 nan 8.290 nan 0.000 0.541 152 G N -2.223 106.657 108.800 0.133 0.000 2.341 152 G HA2 0.695 4.652 3.960 -0.005 0.000 0.293 152 G HA3 0.695 4.652 3.960 -0.005 0.000 0.293 152 G C -0.752 174.278 174.900 0.217 0.000 1.298 152 G CA 0.790 45.989 45.100 0.164 0.000 0.868 152 G HN 2.182 nan 8.290 nan 0.000 0.540 153 S N -0.960 114.913 115.700 0.288 0.000 2.575 153 S HA 0.774 5.241 4.470 -0.005 0.000 0.278 153 S C -1.010 173.757 174.600 0.279 0.000 1.139 153 S CA -0.612 57.760 58.200 0.287 0.000 0.954 153 S CB 0.918 64.301 63.200 0.306 0.000 1.054 153 S HN 0.691 nan 8.310 nan 0.000 0.483 154 I N 3.725 124.420 120.570 0.208 0.000 2.498 154 I HA 0.537 4.703 4.170 -0.005 0.000 0.290 154 I C -1.038 175.157 176.117 0.131 0.000 1.032 154 I CA -0.900 60.511 61.300 0.185 0.000 1.073 154 I CB 2.219 40.345 38.000 0.209 0.000 1.251 154 I HN 0.295 nan 8.210 nan 0.000 0.426 155 V N 5.571 125.548 119.914 0.104 0.000 2.444 155 V HA 0.389 4.506 4.120 -0.005 0.000 0.294 155 V C -0.423 175.713 176.094 0.071 0.000 1.022 155 V CA -0.822 61.523 62.300 0.075 0.000 0.850 155 V CB 1.878 33.728 31.823 0.046 0.000 0.992 155 V HN 0.627 nan 8.190 nan 0.000 0.426 156 N N 4.850 123.590 118.700 0.068 0.000 2.455 156 N HA 0.444 5.181 4.740 -0.005 0.000 0.280 156 N C -0.732 174.800 175.510 0.037 0.000 1.055 156 N CA -0.521 52.564 53.050 0.057 0.000 0.961 156 N CB 1.945 40.470 38.487 0.064 0.000 1.121 156 N HN 0.390 nan 8.380 nan 0.000 0.476 157 I N 4.168 124.757 120.570 0.030 0.000 2.304 157 I HA 0.329 4.496 4.170 -0.005 0.000 0.291 157 I C 1.054 177.178 176.117 0.011 0.000 1.018 157 I CA -0.436 60.874 61.300 0.017 0.000 1.260 157 I CB -0.140 37.871 38.000 0.020 0.000 1.390 157 I HN 0.485 nan 8.210 nan 0.000 0.475 158 I N 5.778 126.345 120.570 -0.005 0.000 3.869 158 I HA 0.869 5.036 4.170 -0.005 0.000 0.260 158 I C -0.329 175.776 176.117 -0.019 0.000 1.160 158 I CA -0.892 60.403 61.300 -0.009 0.000 1.248 158 I CB 1.834 39.825 38.000 -0.016 0.000 1.393 158 I HN 0.253 nan 8.210 nan 0.000 0.473 159 V N -3.101 116.795 119.914 -0.030 0.000 3.102 159 V HA 0.682 4.799 4.120 -0.005 0.000 0.312 159 V C -2.919 173.108 176.094 -0.111 0.000 1.135 159 V CA -2.356 59.903 62.300 -0.069 0.000 1.022 159 V CB 0.961 32.743 31.823 -0.069 0.000 1.056 159 V HN 0.589 nan 8.190 nan 0.000 0.436 160 P HA 0.276 nan 4.420 nan 0.000 0.267 160 P C 0.507 177.717 177.300 -0.151 0.000 1.209 160 P CA 0.400 63.409 63.100 -0.151 0.000 0.763 160 P CB 0.748 32.361 31.700 -0.146 0.000 0.816 161 T N -1.389 113.106 114.554 -0.099 0.000 3.003 161 T HA 0.136 4.483 4.350 -0.005 0.000 0.261 161 T C 1.712 176.404 174.700 -0.014 0.000 1.003 161 T CA 0.174 62.252 62.100 -0.037 0.000 0.917 161 T CB -0.459 68.417 68.868 0.013 0.000 1.084 161 T HN 0.210 nan 8.240 nan 0.000 0.522 162 K N 1.783 122.164 120.400 -0.032 0.000 2.152 162 K HA 0.435 4.752 4.320 -0.005 0.000 0.206 162 K C 2.019 178.621 176.600 0.003 0.000 1.048 162 K CA 1.411 57.695 56.287 -0.004 0.000 0.933 162 K CB -1.090 31.401 32.500 -0.016 0.000 0.721 162 K HN 0.750 nan 8.250 nan 0.000 0.447 163 A N -0.179 122.634 122.820 -0.011 0.000 2.708 163 A HA 0.570 4.887 4.320 -0.005 0.000 0.293 163 A C 1.226 178.820 177.584 0.017 0.000 1.303 163 A CA 0.537 52.575 52.037 0.002 0.000 0.949 163 A CB -1.068 17.928 19.000 -0.006 0.000 1.121 163 A HN 1.659 nan 8.150 nan 0.000 0.542 164 G N -0.485 108.337 108.800 0.036 0.000 2.693 164 G HA2 -0.146 3.810 3.960 -0.005 0.000 0.226 164 G HA3 -0.146 3.810 3.960 -0.005 0.000 0.226 164 G C -0.256 174.729 174.900 0.143 0.000 1.354 164 G CA 0.005 45.156 45.100 0.084 0.000 0.873 164 G HN 1.139 nan 8.290 nan 0.000 0.562 165 F N 1.550 121.497 119.950 -0.005 0.000 2.946 165 F HA 0.400 4.924 4.527 -0.005 0.000 0.375 165 F C -2.195 173.598 175.800 -0.012 0.000 1.320 165 F CA -1.778 56.215 58.000 -0.012 0.000 1.181 165 F CB 1.707 40.699 39.000 -0.014 0.000 2.051 165 F HN 0.401 nan 8.300 nan 0.000 0.622 166 P HA 0.110 nan 4.420 nan 0.000 0.266 166 P C 0.617 177.989 177.300 0.121 0.000 1.195 166 P CA 0.567 63.742 63.100 0.125 0.000 0.768 166 P CB 1.213 32.964 31.700 0.085 0.000 0.838 167 L N -0.381 120.833 121.223 -0.014 0.000 5.044 167 L HA -0.277 4.060 4.340 -0.005 0.000 0.412 167 L C 0.514 177.231 176.870 -0.256 0.000 0.971 167 L CA 1.236 56.028 54.840 -0.080 0.000 1.411 167 L CB -2.122 39.937 42.059 0.000 0.000 1.884 167 L HN 0.575 nan 8.230 nan 0.000 0.631 168 A N -0.521 122.016 122.820 -0.471 0.000 3.453 168 A HA 0.548 4.865 4.320 -0.005 0.000 0.262 168 A C 0.447 177.787 177.584 -0.406 0.000 1.026 168 A CA 0.393 52.039 52.037 -0.651 0.000 0.938 168 A CB 0.848 19.024 19.000 -1.374 0.000 1.246 168 A HN 0.043 nan 8.150 nan 0.000 0.546 169 V N 1.460 121.239 119.914 -0.224 0.000 2.469 169 V HA -0.270 3.847 4.120 -0.005 0.000 0.251 169 V C 2.470 178.595 176.094 0.052 0.000 1.064 169 V CA 3.216 65.502 62.300 -0.023 0.000 1.066 169 V CB -0.744 31.102 31.823 0.037 0.000 0.667 169 V HN 0.961 nan 8.190 nan 0.000 0.461 170 H N -0.481 118.466 119.070 -0.205 0.000 2.321 170 H HA -0.071 4.482 4.556 -0.005 0.000 0.300 170 H C 2.503 177.532 175.328 -0.499 0.000 1.087 170 H CA 2.005 57.705 56.048 -0.579 0.000 1.319 170 H CB -1.477 27.882 29.762 -0.672 0.000 1.379 170 H HN 0.441 nan 8.280 nan 0.000 0.501 171 S N 0.317 115.848 115.700 -0.282 0.000 2.368 171 S HA -0.058 4.409 4.470 -0.005 0.000 0.224 171 S C 2.451 177.021 174.600 -0.050 0.000 1.029 171 S CA 1.146 59.163 58.200 -0.305 0.000 0.988 171 S CB -1.013 61.949 63.200 -0.397 0.000 0.838 171 S HN 0.746 nan 8.310 nan 0.000 0.462 172 G N 0.741 109.570 108.800 0.048 0.000 2.421 172 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.216 172 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.216 172 G C 1.665 176.606 174.900 0.068 0.000 1.171 172 G CA 0.946 46.162 45.100 0.193 0.000 0.775 172 G HN 0.661 nan 8.290 nan 0.000 0.543 173 A N 1.209 124.033 122.820 0.007 0.000 1.877 173 A HA 0.265 4.582 4.320 -0.005 0.000 0.216 173 A C 2.837 180.380 177.584 -0.069 0.000 1.186 173 A CA 2.351 54.380 52.037 -0.013 0.000 0.620 173 A CB -0.881 18.121 19.000 0.002 0.000 0.822 173 A HN 0.798 nan 8.150 nan 0.000 0.443 174 A N -0.542 122.184 122.820 -0.155 0.000 1.877 174 A HA -0.146 4.171 4.320 -0.005 0.000 0.216 174 A C 2.193 179.737 177.584 -0.067 0.000 1.186 174 A CA 1.971 53.915 52.037 -0.155 0.000 0.620 174 A CB -0.388 18.475 19.000 -0.228 0.000 0.822 174 A HN 0.397 nan 8.150 nan 0.000 0.443 175 R N -0.245 120.237 120.500 -0.030 0.000 2.090 175 R HA 0.127 4.464 4.340 -0.005 0.000 0.228 175 R C 2.323 178.654 176.300 0.051 0.000 1.110 175 R CA 1.316 57.425 56.100 0.014 0.000 0.973 175 R CB -0.938 29.381 30.300 0.032 0.000 0.869 175 R HN 0.495 nan 8.270 nan 0.000 0.440 176 A N -0.063 122.791 122.820 0.056 0.000 1.933 176 A HA -0.045 4.272 4.320 -0.005 0.000 0.218 176 A C 2.328 179.952 177.584 0.066 0.000 1.175 176 A CA 1.727 53.819 52.037 0.091 0.000 0.628 176 A CB -1.178 17.866 19.000 0.074 0.000 0.814 176 A HN 0.413 nan 8.150 nan 0.000 0.444 177 G N -0.534 108.275 108.800 0.016 0.000 2.418 177 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.217 177 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.217 177 G C 1.502 176.397 174.900 -0.009 0.000 1.158 177 G CA 1.236 46.324 45.100 -0.019 0.000 0.771 177 G HN 0.315 nan 8.290 nan 0.000 0.545 178 V N -0.135 119.790 119.914 0.018 0.000 2.343 178 V HA -0.179 3.938 4.120 -0.005 0.000 0.247 178 V C 2.312 178.463 176.094 0.095 0.000 1.051 178 V CA 1.638 63.961 62.300 0.039 0.000 1.036 178 V CB -0.644 31.203 31.823 0.040 0.000 0.654 178 V HN 0.470 nan 8.190 nan 0.000 0.451 179 Y N 1.441 121.724 120.300 -0.029 0.000 2.224 179 Y HA -0.193 4.354 4.550 -0.004 0.000 0.289 179 Y C 2.529 178.405 175.900 -0.039 0.000 1.146 179 Y CA 1.616 59.699 58.100 -0.028 0.000 1.182 179 Y CB -0.684 37.763 38.460 -0.021 0.000 0.983 179 Y HN 0.288 nan 8.280 nan 0.000 0.524 180 N N 0.684 119.306 118.700 -0.129 0.000 2.084 180 N HA -0.215 4.522 4.740 -0.005 0.000 0.190 180 N C 2.207 177.607 175.510 -0.183 0.000 1.030 180 N CA 1.510 54.425 53.050 -0.224 0.000 0.849 180 N CB -0.448 37.953 38.487 -0.143 0.000 1.012 180 N HN 0.561 nan 8.380 nan 0.000 0.423 181 L N 1.142 122.294 121.223 -0.119 0.000 2.043 181 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 181 L C 2.130 178.916 176.870 -0.141 0.000 1.075 181 L CA 1.527 56.293 54.840 -0.123 0.000 0.752 181 L CB -0.759 41.259 42.059 -0.069 0.000 0.891 181 L HN 0.130 nan 8.230 nan 0.000 0.432 182 T N 0.014 114.519 114.554 -0.082 0.000 2.684 182 T HA -0.220 4.126 4.350 -0.005 0.000 0.267 182 T C 1.819 176.452 174.700 -0.112 0.000 1.036 182 T CA 1.989 64.059 62.100 -0.051 0.000 1.148 182 T CB -0.131 68.788 68.868 0.085 0.000 0.863 182 T HN 0.411 nan 8.240 nan 0.000 0.436 183 K N 0.892 121.182 120.400 -0.184 0.000 2.026 183 K HA -0.021 4.296 4.320 -0.005 0.000 0.208 183 K C 2.820 179.314 176.600 -0.177 0.000 1.048 183 K CA 1.398 57.567 56.287 -0.197 0.000 0.929 183 K CB -0.204 32.124 32.500 -0.287 0.000 0.713 183 K HN 0.147 nan 8.250 nan 0.000 0.439 184 S N 1.590 117.172 115.700 -0.197 0.000 2.348 184 S HA -0.088 4.379 4.470 -0.005 0.000 0.221 184 S C 1.965 176.399 174.600 -0.277 0.000 1.033 184 S CA 1.148 59.225 58.200 -0.205 0.000 1.010 184 S CB -0.272 62.806 63.200 -0.204 0.000 0.891 184 S HN 0.186 nan 8.310 nan 0.000 0.442 185 L N 1.113 122.108 121.223 -0.380 0.000 2.201 185 L HA -0.064 4.273 4.340 -0.005 0.000 0.212 185 L C 2.731 179.400 176.870 -0.335 0.000 1.105 185 L CA 0.889 55.346 54.840 -0.639 0.000 0.775 185 L CB -0.715 40.812 42.059 -0.887 0.000 0.913 185 L HN 0.314 nan 8.230 nan 0.000 0.440 186 A N 0.404 123.124 122.820 -0.167 0.000 1.933 186 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 186 A C 2.243 179.808 177.584 -0.030 0.000 1.175 186 A CA 1.443 53.450 52.037 -0.050 0.000 0.628 186 A CB -0.494 18.479 19.000 -0.045 0.000 0.814 186 A HN 0.362 nan 8.150 nan 0.000 0.444 187 L N -1.309 119.871 121.223 -0.073 0.000 2.049 187 L HA -0.096 4.241 4.340 -0.005 0.000 0.203 187 L C 2.587 179.452 176.870 -0.010 0.000 1.074 187 L CA 1.314 56.130 54.840 -0.041 0.000 0.749 187 L CB -0.662 41.361 42.059 -0.061 0.000 0.907 187 L HN 0.392 nan 8.230 nan 0.000 0.439 188 E N -0.517 119.636 120.200 -0.078 0.000 2.160 188 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 188 E C 1.447 178.203 176.600 0.260 0.000 0.991 188 E CA 1.183 57.580 56.400 -0.006 0.000 0.810 188 E CB 0.037 29.618 29.700 -0.197 0.000 0.742 188 E HN 0.496 nan 8.360 nan 0.000 0.466 189 W N -0.778 120.517 121.300 -0.008 0.000 3.132 189 W HA 0.416 5.073 4.660 -0.005 0.000 0.364 189 W C 1.628 178.192 176.519 0.076 0.000 1.129 189 W CA -0.573 56.803 57.345 0.051 0.000 1.815 189 W CB -0.487 28.988 29.460 0.026 0.000 1.099 189 W HN 0.022 nan 8.180 nan 0.000 0.605 190 A N 0.346 123.306 122.820 0.233 0.000 1.940 190 A HA -0.247 4.069 4.320 -0.005 0.000 0.219 190 A C 2.005 179.671 177.584 0.136 0.000 1.176 190 A CA 2.156 54.283 52.037 0.149 0.000 0.631 190 A CB -1.127 17.924 19.000 0.085 0.000 0.814 190 A HN 0.378 nan 8.150 nan 0.000 0.446 191 C N -1.934 117.448 119.300 0.136 0.000 2.472 191 C HA 0.195 4.652 4.460 -0.005 0.000 0.278 191 C C 2.261 177.296 174.990 0.075 0.000 1.447 191 C CA 0.627 59.702 59.018 0.094 0.000 1.773 191 C CB -1.422 26.369 27.740 0.086 0.000 1.793 191 C HN 0.389 nan 8.230 nan 0.000 0.544 192 S N 0.271 116.035 115.700 0.107 0.000 2.575 192 S HA 0.378 4.845 4.470 -0.005 0.000 0.215 192 S C 1.606 176.241 174.600 0.058 0.000 0.966 192 S CA 0.835 59.063 58.200 0.048 0.000 0.911 192 S CB -0.241 62.987 63.200 0.046 0.000 0.780 192 S HN 1.312 nan 8.310 nan 0.000 0.514 193 G N 1.994 110.850 108.800 0.093 0.000 2.221 193 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.265 193 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.265 193 G C -0.079 174.895 174.900 0.124 0.000 1.041 193 G CA -0.048 45.108 45.100 0.094 0.000 0.807 193 G HN 0.526 nan 8.290 nan 0.000 0.502 194 I N 0.348 121.022 120.570 0.174 0.000 2.331 194 I HA 0.398 4.564 4.170 -0.005 0.000 0.292 194 I C 0.962 177.200 176.117 0.202 0.000 0.998 194 I CA -0.671 60.760 61.300 0.218 0.000 1.267 194 I CB 0.959 39.155 38.000 0.326 0.000 1.386 194 I HN 0.043 nan 8.210 nan 0.000 0.476 195 R N 6.432 127.038 120.500 0.175 0.000 2.474 195 R HA 0.717 5.054 4.340 -0.005 0.000 0.295 195 R C -0.834 175.556 176.300 0.149 0.000 0.980 195 R CA -0.807 55.375 56.100 0.138 0.000 0.934 195 R CB 2.311 32.679 30.300 0.112 0.000 1.101 195 R HN 0.575 nan 8.270 nan 0.000 0.469 196 I N 2.048 122.688 120.570 0.115 0.000 2.534 196 I HA 0.361 4.528 4.170 -0.005 0.000 0.288 196 I C -1.364 174.806 176.117 0.087 0.000 1.077 196 I CA -0.504 60.862 61.300 0.109 0.000 1.051 196 I CB 1.557 39.616 38.000 0.099 0.000 1.234 196 I HN 0.651 nan 8.210 nan 0.000 0.425 197 N N 5.396 124.152 118.700 0.093 0.000 2.774 197 N HA 0.554 5.291 4.740 -0.005 0.000 0.264 197 N C -1.773 173.790 175.510 0.088 0.000 1.415 197 N CA -0.408 52.699 53.050 0.095 0.000 0.815 197 N CB 2.269 40.808 38.487 0.086 0.000 1.514 197 N HN 0.439 nan 8.380 nan 0.000 0.523 198 C N 0.683 120.028 119.300 0.075 0.000 2.561 198 C HA 0.713 5.170 4.460 -0.005 0.000 0.319 198 C C -0.153 174.833 174.990 -0.008 0.000 1.198 198 C CA -0.516 58.521 59.018 0.032 0.000 1.665 198 C CB 1.589 29.333 27.740 0.007 0.000 2.258 198 C HN 0.380 nan 8.230 nan 0.000 0.493 199 V N 2.058 121.966 119.914 -0.011 0.000 2.588 199 V HA 0.738 4.855 4.120 -0.005 0.000 0.304 199 V C 0.020 176.091 176.094 -0.038 0.000 1.042 199 V CA -0.275 62.013 62.300 -0.020 0.000 0.877 199 V CB 1.726 33.552 31.823 0.005 0.000 0.996 199 V HN 1.034 nan 8.190 nan 0.000 0.425 200 A N 6.977 129.761 122.820 -0.059 0.000 2.786 200 A HA 0.731 5.048 4.320 -0.005 0.000 0.346 200 A C -2.550 175.003 177.584 -0.052 0.000 1.265 200 A CA -1.556 50.438 52.037 -0.071 0.000 0.858 200 A CB 0.313 19.243 19.000 -0.116 0.000 1.118 200 A HN 0.554 nan 8.150 nan 0.000 0.482 201 P HA 0.223 nan 4.420 nan 0.000 0.271 201 P C 0.687 177.970 177.300 -0.028 0.000 1.216 201 P CA 0.462 63.552 63.100 -0.016 0.000 0.776 201 P CB 1.561 33.263 31.700 0.004 0.000 0.881 202 G N 1.824 110.608 108.800 -0.027 0.000 3.286 202 G HA2 0.249 4.206 3.960 -0.005 0.000 0.173 202 G HA3 0.249 4.206 3.960 -0.005 0.000 0.173 202 G C -0.501 174.406 174.900 0.011 0.000 1.704 202 G CA -0.366 44.709 45.100 -0.041 0.000 1.041 202 G HN 0.381 nan 8.290 nan 0.000 0.561 203 V N 1.908 121.841 119.914 0.032 0.000 2.389 203 V HA 0.317 4.434 4.120 -0.005 0.000 0.264 203 V C -0.512 175.678 176.094 0.161 0.000 1.049 203 V CA -0.094 62.286 62.300 0.133 0.000 0.932 203 V CB 0.536 32.437 31.823 0.131 0.000 1.011 203 V HN 0.239 nan 8.190 nan 0.000 0.475 204 I N 5.596 126.290 120.570 0.206 0.000 2.447 204 I HA 0.302 4.469 4.170 -0.005 0.000 0.287 204 I C -0.568 175.546 176.117 -0.006 0.000 1.023 204 I CA -0.960 60.395 61.300 0.092 0.000 1.083 204 I CB 1.634 39.662 38.000 0.047 0.000 1.245 204 I HN 0.593 nan 8.210 nan 0.000 0.434 205 Y N 6.773 126.877 120.300 -0.327 0.000 2.336 205 Y HA 0.509 5.060 4.550 0.002 0.000 0.335 205 Y C 0.229 175.915 175.900 -0.357 0.000 1.046 205 Y CA -0.357 57.312 58.100 -0.719 0.000 1.198 205 Y CB 0.930 38.961 38.460 -0.715 0.000 1.182 205 Y HN 0.650 nan 8.280 nan 0.000 0.502 206 S N 2.850 117.808 115.700 -1.236 0.000 2.564 206 S HA 0.495 4.962 4.470 -0.005 0.000 0.274 206 S C 0.288 174.299 174.600 -0.981 0.000 1.124 206 S CA -0.240 57.303 58.200 -1.096 0.000 0.869 206 S CB 1.291 64.235 63.200 -0.427 0.000 1.105 206 S HN 0.875 nan 8.310 nan 0.000 0.472 207 Q N 1.343 120.763 119.800 -0.634 0.000 2.119 207 Q HA -0.017 4.319 4.340 -0.005 0.000 0.201 207 Q C 1.931 177.879 176.000 -0.087 0.000 0.972 207 Q CA 2.520 58.202 55.803 -0.201 0.000 0.847 207 Q CB -1.966 nan 28.738 nan 0.000 0.903 207 Q HN 0.916 nan 8.270 nan 0.000 0.433 208 T N 0.786 115.273 114.554 -0.111 0.000 2.699 208 T HA -0.082 4.265 4.350 -0.005 0.000 0.268 208 T C 2.272 176.984 174.700 0.020 0.000 1.036 208 T CA 1.822 63.901 62.100 -0.035 0.000 1.147 208 T CB -0.636 68.204 68.868 -0.046 0.000 0.862 208 T HN 0.794 nan 8.240 nan 0.000 0.446 209 A N 0.682 123.511 122.820 0.014 0.000 1.948 209 A HA -0.042 4.275 4.320 -0.005 0.000 0.220 209 A C 1.982 179.700 177.584 0.223 0.000 1.177 209 A CA 1.548 53.660 52.037 0.124 0.000 0.636 209 A CB -0.367 18.743 19.000 0.184 0.000 0.815 209 A HN 0.430 nan 8.150 nan 0.000 0.449 210 V N 0.315 120.375 119.914 0.243 0.000 2.988 210 V HA 0.060 4.177 4.120 -0.005 0.000 0.356 210 V C 1.335 177.604 176.094 0.291 0.000 1.380 210 V CA 0.419 62.937 62.300 0.362 0.000 1.184 210 V CB -0.344 31.693 31.823 0.357 0.000 1.204 210 V HN 0.842 nan 8.190 nan 0.000 0.530 211 E N 0.316 120.617 120.200 0.168 0.000 2.333 211 E HA -0.216 4.131 4.350 -0.005 0.000 0.198 211 E C 1.312 177.954 176.600 0.070 0.000 1.007 211 E CA 1.216 57.678 56.400 0.102 0.000 0.845 211 E CB -0.166 29.568 29.700 0.056 0.000 0.766 211 E HN 0.515 nan 8.360 nan 0.000 0.507 212 N N -0.188 118.538 118.700 0.043 0.000 2.512 212 N HA -0.068 4.669 4.740 -0.005 0.000 0.183 212 N C 0.132 175.443 175.510 -0.332 0.000 1.073 212 N CA 0.820 53.769 53.050 -0.168 0.000 0.911 212 N CB 0.002 38.316 38.487 -0.287 0.000 0.964 212 N HN 0.420 nan 8.380 nan 0.000 0.447 213 Y N -0.859 119.528 120.300 0.145 0.000 2.481 213 Y HA 0.365 4.912 4.550 -0.005 0.000 0.247 213 Y C 1.605 177.602 175.900 0.161 0.000 1.151 213 Y CA 0.027 58.241 58.100 0.189 0.000 1.238 213 Y CB 0.339 38.899 38.460 0.167 0.000 1.179 213 Y HN -0.039 nan 8.280 nan 0.000 0.524 214 G N 0.389 109.315 108.800 0.210 0.000 2.698 214 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.233 214 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.233 214 G C 1.002 175.994 174.900 0.154 0.000 1.352 214 G CA 0.035 45.232 45.100 0.161 0.000 0.879 214 G HN 0.219 nan 8.290 nan 0.000 0.567 215 S N -1.078 114.704 115.700 0.138 0.000 2.392 215 S HA -0.235 4.232 4.470 -0.005 0.000 0.232 215 S C 1.731 176.403 174.600 0.120 0.000 1.041 215 S CA 2.482 60.754 58.200 0.120 0.000 1.026 215 S CB -0.375 62.891 63.200 0.110 0.000 0.845 215 S HN 0.931 nan 8.310 nan 0.000 0.465 216 W N 2.902 124.178 121.300 -0.040 0.000 2.350 216 W HA -0.062 4.593 4.660 -0.008 0.000 0.289 216 W C 2.238 178.543 176.519 -0.357 0.000 1.215 216 W CA 0.792 58.068 57.345 -0.116 0.000 1.236 216 W CB -1.074 28.349 29.460 -0.060 0.000 1.130 216 W HN 0.276 nan 8.180 nan 0.000 0.541 217 G N 0.108 108.593 108.800 -0.525 0.000 2.517 217 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.222 217 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.222 217 G C 1.393 175.931 174.900 -0.603 0.000 1.109 217 G CA 1.147 45.675 45.100 -0.954 0.000 0.746 217 G HN 0.462 nan 8.290 nan 0.000 0.576 218 Q N 0.596 120.270 119.800 -0.211 0.000 2.181 218 Q HA -0.138 4.199 4.340 -0.005 0.000 0.205 218 Q C 2.940 178.901 176.000 -0.065 0.000 0.980 218 Q CA 1.575 57.367 55.803 -0.019 0.000 0.862 218 Q CB -0.234 28.475 28.738 -0.049 0.000 0.905 218 Q HN 0.694 nan 8.270 nan 0.000 0.429 219 S N 0.027 115.559 115.700 -0.280 0.000 2.442 219 S HA -0.104 4.363 4.470 -0.005 0.000 0.236 219 S C 1.522 176.104 174.600 -0.030 0.000 1.007 219 S CA 0.580 58.683 58.200 -0.162 0.000 0.965 219 S CB -0.348 62.714 63.200 -0.231 0.000 0.773 219 S HN 0.215 nan 8.310 nan 0.000 0.504 220 F N 0.770 120.583 119.950 -0.229 0.000 2.365 220 F HA 0.254 4.778 4.527 -0.004 0.000 0.300 220 F C 1.411 177.062 175.800 -0.249 0.000 1.090 220 F CA -0.454 57.363 58.000 -0.304 0.000 1.408 220 F CB -1.066 37.662 39.000 -0.453 0.000 1.060 220 F HN 0.253 nan 8.300 nan 0.000 0.534 221 F N -0.568 119.434 119.950 0.085 0.000 2.704 221 F HA 0.143 4.666 4.527 -0.006 0.000 0.304 221 F C 1.866 177.668 175.800 0.003 0.000 1.094 221 F CA -0.053 57.974 58.000 0.045 0.000 1.275 221 F CB -0.274 38.752 39.000 0.044 0.000 1.073 221 F HN -0.082 nan 8.300 nan 0.000 0.586 222 E N 0.200 120.518 120.200 0.197 0.000 2.110 222 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 222 E C 2.325 178.954 176.600 0.049 0.000 0.988 222 E CA 1.126 57.632 56.400 0.177 0.000 0.804 222 E CB -0.270 29.600 29.700 0.283 0.000 0.745 222 E HN 0.427 nan 8.360 nan 0.000 0.458 223 G N -0.210 108.520 108.800 -0.117 0.000 3.088 223 G HA2 -0.052 3.904 3.960 -0.005 0.000 0.217 223 G HA3 -0.052 3.904 3.960 -0.005 0.000 0.217 223 G C 1.351 175.906 174.900 -0.575 0.000 1.159 223 G CA -0.119 44.530 45.100 -0.752 0.000 0.760 223 G HN 0.063 nan 8.290 nan 0.000 0.550 224 S N 1.036 116.619 115.700 -0.196 0.000 2.423 224 S HA -0.121 4.346 4.470 -0.005 0.000 0.231 224 S C 1.909 176.405 174.600 -0.174 0.000 1.014 224 S CA 1.129 59.246 58.200 -0.139 0.000 0.965 224 S CB -0.415 62.803 63.200 0.031 0.000 0.785 224 S HN 0.671 nan 8.310 nan 0.000 0.495 225 F N 2.282 122.117 119.950 -0.191 0.000 2.236 225 F HA -0.158 4.375 4.527 0.010 0.000 0.302 225 F C 1.990 177.680 175.800 -0.182 0.000 1.073 225 F CA 1.114 58.995 58.000 -0.198 0.000 1.336 225 F CB -0.941 37.923 39.000 -0.228 0.000 1.040 225 F HN 0.135 nan 8.300 nan 0.000 0.507 226 Q N 0.606 119.755 119.800 -1.087 0.000 2.170 226 Q HA -0.109 4.228 4.340 -0.005 0.000 0.203 226 Q C 1.629 177.485 176.000 -0.240 0.000 0.976 226 Q CA 1.664 57.003 55.803 -0.774 0.000 0.858 226 Q CB -0.160 28.091 28.738 -0.811 0.000 0.907 226 Q HN 0.407 nan 8.270 nan 0.000 0.433 227 K N 0.054 120.344 120.400 -0.183 0.000 2.437 227 K HA 0.250 4.567 4.320 -0.005 0.000 0.198 227 K C 0.122 176.797 176.600 0.125 0.000 1.024 227 K CA 0.168 56.447 56.287 -0.013 0.000 1.148 227 K CB 0.004 32.443 32.500 -0.102 0.000 0.860 227 K HN 0.207 nan 8.250 nan 0.000 0.515 228 I N 0.815 121.378 120.570 -0.011 0.000 2.418 228 I HA 0.263 4.430 4.170 -0.005 0.000 0.287 228 I C -2.019 173.914 176.117 -0.307 0.000 1.008 228 I CA -2.885 58.336 61.300 -0.132 0.000 1.104 228 I CB 2.506 40.410 38.000 -0.160 0.000 1.264 228 I HN -0.129 nan 8.210 nan 0.000 0.438 229 P HA -0.248 nan 4.420 nan 0.000 0.217 229 P C 1.390 178.493 177.300 -0.327 0.000 1.151 229 P CA 1.380 64.185 63.100 -0.491 0.000 0.849 229 P CB 0.278 31.708 31.700 -0.450 0.000 0.787 230 A N -0.816 121.599 122.820 -0.674 0.000 2.067 230 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 230 A C 0.977 178.268 177.584 -0.488 0.000 1.158 230 A CA 1.132 52.540 52.037 -1.049 0.000 0.661 230 A CB -0.813 17.082 19.000 -1.840 0.000 0.801 230 A HN 0.045 nan 8.150 nan 0.000 0.452 231 K N -1.417 118.777 120.400 -0.343 0.000 3.088 231 K HA -0.206 4.111 4.320 -0.005 0.000 0.273 231 K C 0.011 176.519 176.600 -0.154 0.000 1.111 231 K CA 1.705 57.875 56.287 -0.195 0.000 0.803 231 K CB -2.000 30.261 32.500 -0.400 0.000 1.226 231 K HN 0.990 nan 8.250 nan 0.000 0.485 232 R N -1.124 119.273 120.500 -0.171 0.000 2.764 232 R HA 0.667 5.004 4.340 -0.005 0.000 0.270 232 R C 0.536 176.786 176.300 -0.084 0.000 1.014 232 R CA -1.133 54.908 56.100 -0.097 0.000 0.904 232 R CB 1.074 31.311 30.300 -0.105 0.000 1.236 232 R HN 0.065 nan 8.270 nan 0.000 0.466 233 I N -0.723 119.835 120.570 -0.020 0.000 3.156 233 I HA 0.661 4.828 4.170 -0.005 0.000 0.306 233 I C 0.207 176.323 176.117 -0.002 0.000 1.048 233 I CA -0.644 60.660 61.300 0.006 0.000 1.207 233 I CB 0.954 39.003 38.000 0.083 0.000 1.456 233 I HN 0.734 nan 8.210 nan 0.000 0.616 234 G N 1.162 109.974 108.800 0.020 0.000 2.531 234 G HA2 0.589 4.546 3.960 -0.005 0.000 0.313 234 G HA3 0.589 4.546 3.960 -0.005 0.000 0.313 234 G C -0.526 174.396 174.900 0.036 0.000 1.238 234 G CA -0.415 44.704 45.100 0.032 0.000 0.994 234 G HN 0.921 nan 8.290 nan 0.000 0.493 235 V N -2.909 117.027 119.914 0.037 0.000 3.001 235 V HA 0.609 4.726 4.120 -0.005 0.000 0.314 235 V C -2.146 173.949 176.094 0.002 0.000 1.099 235 V CA -2.126 60.184 62.300 0.017 0.000 0.989 235 V CB 2.090 33.934 31.823 0.035 0.000 1.040 235 V HN 0.434 nan 8.190 nan 0.000 0.434 236 P HA -0.068 nan 4.420 nan 0.000 0.221 236 P C 1.054 178.352 177.300 -0.004 0.000 1.145 236 P CA 1.275 64.362 63.100 -0.022 0.000 0.795 236 P CB 0.230 31.901 31.700 -0.048 0.000 0.775 237 E N -0.181 120.019 120.200 -0.000 0.000 2.268 237 E HA -0.146 4.201 4.350 -0.005 0.000 0.195 237 E C 1.671 178.294 176.600 0.038 0.000 0.995 237 E CA 0.838 57.242 56.400 0.007 0.000 0.836 237 E CB -0.714 28.982 29.700 -0.006 0.000 0.763 237 E HN 0.453 nan 8.360 nan 0.000 0.491 238 E N -0.212 120.018 120.200 0.050 0.000 2.427 238 E HA -0.058 4.289 4.350 -0.005 0.000 0.196 238 E C 1.409 178.039 176.600 0.051 0.000 1.028 238 E CA 0.469 56.910 56.400 0.069 0.000 0.864 238 E CB 0.342 30.090 29.700 0.079 0.000 0.813 238 E HN 0.119 nan 8.360 nan 0.000 0.514 239 V N 0.547 120.481 119.914 0.034 0.000 2.672 239 V HA -0.149 3.968 4.120 -0.005 0.000 0.242 239 V C 2.372 178.481 176.094 0.026 0.000 1.059 239 V CA 1.462 63.777 62.300 0.025 0.000 1.081 239 V CB 0.139 31.972 31.823 0.016 0.000 0.752 239 V HN 0.292 nan 8.190 nan 0.000 0.472 240 S N -0.361 115.351 115.700 0.020 0.000 2.399 240 S HA -0.215 4.252 4.470 -0.005 0.000 0.231 240 S C 2.128 176.747 174.600 0.031 0.000 1.022 240 S CA 1.764 59.973 58.200 0.015 0.000 0.983 240 S CB -0.557 62.644 63.200 0.001 0.000 0.803 240 S HN 0.425 nan 8.310 nan 0.000 0.480 241 S N 0.543 116.273 115.700 0.051 0.000 2.359 241 S HA -0.062 4.404 4.470 -0.005 0.000 0.224 241 S C 1.840 176.500 174.600 0.100 0.000 1.035 241 S CA 1.322 59.573 58.200 0.085 0.000 1.018 241 S CB -0.662 62.613 63.200 0.125 0.000 0.876 241 S HN 0.476 nan 8.310 nan 0.000 0.448 242 V N 1.165 121.121 119.914 0.069 0.000 2.591 242 V HA -0.012 4.105 4.120 -0.005 0.000 0.249 242 V C 2.091 178.258 176.094 0.121 0.000 1.053 242 V CA 1.516 63.864 62.300 0.080 0.000 1.068 242 V CB -0.208 31.623 31.823 0.013 0.000 0.689 242 V HN 0.422 nan 8.190 nan 0.000 0.462 243 V N -0.429 119.525 119.914 0.066 0.000 2.261 243 V HA -0.293 3.824 4.120 -0.005 0.000 0.246 243 V C 2.619 178.716 176.094 0.005 0.000 1.047 243 V CA 2.482 64.803 62.300 0.035 0.000 1.015 243 V CB -1.027 30.802 31.823 0.010 0.000 0.642 243 V HN 0.695 nan 8.190 nan 0.000 0.446 244 C N -0.574 118.727 119.300 0.002 0.000 2.425 244 C HA -0.154 4.302 4.460 -0.005 0.000 0.277 244 C C 2.554 177.527 174.990 -0.029 0.000 1.280 244 C CA 1.011 59.993 59.018 -0.060 0.000 1.744 244 C CB -1.267 26.452 27.740 -0.036 0.000 1.989 244 C HN 0.650 nan 8.230 nan 0.000 0.491 245 F N 1.519 121.434 119.950 -0.058 0.000 2.065 245 F HA -0.174 4.351 4.527 -0.004 0.000 0.298 245 F C 2.122 177.899 175.800 -0.039 0.000 1.112 245 F CA 1.723 59.703 58.000 -0.033 0.000 1.212 245 F CB -0.406 38.591 39.000 -0.005 0.000 0.975 245 F HN 0.107 nan 8.300 nan 0.000 0.476 246 L N -0.264 121.042 121.223 0.138 0.000 2.141 246 L HA -0.212 4.125 4.340 -0.005 0.000 0.209 246 L C 2.392 179.211 176.870 -0.083 0.000 1.094 246 L CA 0.813 55.677 54.840 0.039 0.000 0.763 246 L CB -0.634 41.499 42.059 0.124 0.000 0.908 246 L HN 0.259 nan 8.230 nan 0.000 0.437 247 L N -0.647 120.478 121.223 -0.163 0.000 2.141 247 L HA -0.087 4.250 4.340 -0.005 0.000 0.209 247 L C 1.788 178.485 176.870 -0.288 0.000 1.094 247 L CA 0.356 55.015 54.840 -0.301 0.000 0.763 247 L CB -0.391 41.247 42.059 -0.701 0.000 0.908 247 L HN 0.347 nan 8.230 nan 0.000 0.437 248 S N -0.747 114.777 115.700 -0.293 0.000 2.624 248 S HA 0.158 4.625 4.470 -0.005 0.000 0.263 248 S C -1.640 172.872 174.600 -0.146 0.000 1.287 248 S CA -1.128 56.953 58.200 -0.199 0.000 0.990 248 S CB 0.621 63.688 63.200 -0.222 0.000 0.950 248 S HN -0.120 nan 8.310 nan 0.000 0.561 249 P HA 0.009 nan 4.420 nan 0.000 0.223 249 P C 1.318 178.538 177.300 -0.134 0.000 1.144 249 P CA 1.448 64.517 63.100 -0.053 0.000 0.783 249 P CB -0.336 31.359 31.700 -0.009 0.000 0.771 250 A N 0.124 122.778 122.820 -0.276 0.000 2.024 250 A HA -0.022 4.294 4.320 -0.005 0.000 0.220 250 A C 1.951 179.263 177.584 -0.452 0.000 1.164 250 A CA 1.727 53.521 52.037 -0.405 0.000 0.643 250 A CB -1.147 17.438 19.000 -0.692 0.000 0.806 250 A HN 0.240 nan 8.150 nan 0.000 0.451 251 A N 0.001 122.559 122.820 -0.437 0.000 2.610 251 A HA 0.427 4.744 4.320 -0.005 0.000 0.286 251 A C 1.706 179.279 177.584 -0.018 0.000 1.306 251 A CA 0.739 52.644 52.037 -0.219 0.000 0.942 251 A CB -0.633 18.228 19.000 -0.232 0.000 1.112 251 A HN 0.691 nan 8.150 nan 0.000 0.527 252 S N -0.957 114.752 115.700 0.015 0.000 2.400 252 S HA -0.109 4.358 4.470 -0.005 0.000 0.232 252 S C 1.002 175.732 174.600 0.216 0.000 1.025 252 S CA 1.091 59.347 58.200 0.093 0.000 0.993 252 S CB -0.437 62.807 63.200 0.074 0.000 0.808 252 S HN 0.438 nan 8.310 nan 0.000 0.478 253 F N 1.824 121.785 119.950 0.018 0.000 2.639 253 F HA 0.541 5.065 4.527 -0.005 0.000 0.300 253 F C -0.175 175.653 175.800 0.047 0.000 1.109 253 F CA -1.915 56.105 58.000 0.034 0.000 1.335 253 F CB 0.039 39.060 39.000 0.034 0.000 1.014 253 F HN 0.069 nan 8.300 nan 0.000 0.537 254 I N 0.313 120.926 120.570 0.071 0.000 2.382 254 I HA 0.318 4.485 4.170 -0.005 0.000 0.286 254 I C 0.034 176.160 176.117 0.016 0.000 1.002 254 I CA -0.297 61.023 61.300 0.032 0.000 1.135 254 I CB 1.707 39.767 38.000 0.101 0.000 1.288 254 I HN -0.180 nan 8.210 nan 0.000 0.448 255 T N 3.276 117.817 114.554 -0.022 0.000 2.894 255 T HA 0.570 4.917 4.350 -0.005 0.000 0.309 255 T C 0.501 175.204 174.700 0.004 0.000 1.208 255 T CA 0.369 62.471 62.100 0.003 0.000 1.016 255 T CB 1.629 70.495 68.868 -0.005 0.000 1.192 255 T HN 0.962 nan 8.240 nan 0.000 0.491 256 G N 2.403 111.220 108.800 0.029 0.000 2.153 256 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.252 256 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.252 256 G C 0.001 174.965 174.900 0.107 0.000 0.994 256 G CA 0.267 45.387 45.100 0.033 0.000 0.698 256 G HN 0.687 nan 8.290 nan 0.000 0.521 257 Q N -0.142 119.731 119.800 0.121 0.000 2.205 257 Q HA 0.738 5.075 4.340 -0.005 0.000 0.249 257 Q C -0.054 176.031 176.000 0.142 0.000 0.948 257 Q CA -0.208 55.680 55.803 0.141 0.000 0.895 257 Q CB 1.842 30.631 28.738 0.085 0.000 1.249 257 Q HN 0.323 nan 8.270 nan 0.000 0.458 258 S N 0.048 115.776 115.700 0.045 0.000 2.536 258 S HA 0.727 5.194 4.470 -0.005 0.000 0.287 258 S C -1.337 173.201 174.600 -0.102 0.000 1.101 258 S CA -0.567 57.555 58.200 -0.131 0.000 0.950 258 S CB 1.144 64.001 63.200 -0.571 0.000 1.056 258 S HN 0.267 nan 8.310 nan 0.000 0.481 259 V N 3.904 123.768 119.914 -0.083 0.000 2.577 259 V HA 0.450 4.567 4.120 -0.005 0.000 0.303 259 V C -1.090 174.962 176.094 -0.070 0.000 1.042 259 V CA -0.997 61.267 62.300 -0.059 0.000 0.872 259 V CB 1.970 33.778 31.823 -0.025 0.000 0.998 259 V HN 0.835 nan 8.190 nan 0.000 0.423 260 D N 2.955 123.313 120.400 -0.071 0.000 2.304 260 D HA 0.410 5.047 4.640 -0.005 0.000 0.250 260 D C -0.271 176.007 176.300 -0.036 0.000 1.107 260 D CA -0.006 53.954 54.000 -0.066 0.000 0.885 260 D CB 2.224 42.979 40.800 -0.074 0.000 1.192 260 D HN 0.279 nan 8.370 nan 0.000 0.436 261 V N 3.289 123.185 119.914 -0.029 0.000 2.266 261 V HA 0.167 4.284 4.120 -0.005 0.000 0.266 261 V C -0.136 175.951 176.094 -0.012 0.000 1.036 261 V CA -0.461 61.836 62.300 -0.005 0.000 0.828 261 V CB 0.686 32.512 31.823 0.004 0.000 1.081 261 V HN 0.569 nan 8.190 nan 0.000 0.449 262 D N 1.491 121.876 120.400 -0.024 0.000 2.615 262 D HA 0.131 4.768 4.640 -0.005 0.000 0.274 262 D C 1.183 177.421 176.300 -0.103 0.000 1.512 262 D CA 0.332 54.299 54.000 -0.055 0.000 0.803 262 D CB 0.197 40.957 40.800 -0.067 0.000 1.182 262 D HN 0.596 nan 8.370 nan 0.000 0.473 263 G N 0.541 109.275 108.800 -0.110 0.000 2.258 263 G HA2 -0.010 3.947 3.960 -0.005 0.000 0.274 263 G HA3 -0.010 3.947 3.960 -0.005 0.000 0.274 263 G C 1.288 175.991 174.900 -0.327 0.000 1.021 263 G CA 0.932 45.846 45.100 -0.311 0.000 0.798 263 G HN 1.510 nan 8.290 nan 0.000 0.507 264 G N -1.180 107.530 108.800 -0.149 0.000 2.176 264 G HA2 -0.329 3.627 3.960 -0.005 0.000 0.253 264 G HA3 -0.329 3.627 3.960 -0.005 0.000 0.253 264 G C 1.118 175.970 174.900 -0.080 0.000 0.979 264 G CA 1.251 46.284 45.100 -0.111 0.000 0.641 264 G HN 1.080 nan 8.290 nan 0.000 0.530 265 R N 1.171 121.620 120.500 -0.084 0.000 2.103 265 R HA -0.138 4.199 4.340 -0.005 0.000 0.242 265 R C 2.920 179.223 176.300 0.004 0.000 1.142 265 R CA 2.614 58.698 56.100 -0.027 0.000 0.960 265 R CB -0.341 29.921 30.300 -0.063 0.000 0.858 265 R HN 0.741 nan 8.270 nan 0.000 0.439 266 S N -0.299 115.381 115.700 -0.034 0.000 2.515 266 S HA -0.015 4.452 4.470 -0.005 0.000 0.231 266 S C 1.736 176.333 174.600 -0.004 0.000 0.987 266 S CA 0.535 58.711 58.200 -0.040 0.000 0.936 266 S CB -0.008 63.151 63.200 -0.069 0.000 0.766 266 S HN 0.345 nan 8.310 nan 0.000 0.528 267 L N -0.348 120.890 121.223 0.025 0.000 2.585 267 L HA 0.301 4.637 4.340 -0.005 0.000 0.226 267 L C 0.540 177.486 176.870 0.127 0.000 1.113 267 L CA 0.037 54.905 54.840 0.046 0.000 0.876 267 L CB -0.171 41.903 42.059 0.024 0.000 1.072 267 L HN 0.292 nan 8.230 nan 0.000 0.468 268 Y N 2.400 122.674 120.300 -0.043 0.000 2.632 268 Y HA 0.131 4.678 4.550 -0.006 0.000 0.336 268 Y C 0.860 176.733 175.900 -0.044 0.000 1.237 268 Y CA -1.104 56.978 58.100 -0.030 0.000 1.595 268 Y CB -0.501 37.921 38.460 -0.063 0.000 1.508 268 Y HN -0.123 nan 8.280 nan 0.000 0.480 269 T N 3.383 117.980 114.554 0.072 0.000 2.932 269 T HA -0.033 4.314 4.350 -0.005 0.000 0.312 269 T C 1.494 176.116 174.700 -0.130 0.000 1.071 269 T CA 0.020 62.111 62.100 -0.015 0.000 1.128 269 T CB 0.451 69.357 68.868 0.064 0.000 0.984 269 T HN 0.724 nan 8.240 nan 0.000 0.549 270 H N 2.548 121.535 119.070 -0.138 0.000 2.489 270 H HA -0.061 4.492 4.556 -0.005 0.000 0.293 270 H C 2.473 177.759 175.328 -0.070 0.000 1.066 270 H CA 1.884 57.840 56.048 -0.153 0.000 1.305 270 H CB -0.126 29.569 29.762 -0.112 0.000 1.386 270 H HN 0.771 nan 8.280 nan 0.000 0.551 271 S N -0.617 115.151 115.700 0.113 0.000 2.507 271 S HA -0.126 4.341 4.470 -0.005 0.000 0.235 271 S C 0.575 175.283 174.600 0.180 0.000 0.988 271 S CA 0.394 58.663 58.200 0.115 0.000 0.944 271 S CB -0.269 62.992 63.200 0.101 0.000 0.762 271 S HN 0.314 nan 8.310 nan 0.000 0.526 272 Y N 0.599 120.917 120.300 0.031 0.000 2.570 272 Y HA 0.572 5.119 4.550 -0.005 0.000 0.345 272 Y C -0.958 175.021 175.900 0.132 0.000 1.014 272 Y CA -1.136 57.017 58.100 0.089 0.000 1.063 272 Y CB 2.073 40.612 38.460 0.132 0.000 1.272 272 Y HN 0.007 nan 8.280 nan 0.000 0.477 273 E N 2.898 122.685 120.200 -0.689 0.000 2.244 273 E HA 0.602 4.948 4.350 -0.005 0.000 0.260 273 E C -2.007 174.319 176.600 -0.457 0.000 0.884 273 E CA -0.647 55.545 56.400 -0.346 0.000 0.777 273 E CB 1.544 31.097 29.700 -0.246 0.000 1.197 273 E HN 0.565 nan 8.360 nan 0.000 0.416 274 V N 7.091 126.980 119.914 -0.042 0.000 2.394 274 V HA 0.499 4.616 4.120 -0.005 0.000 0.282 274 V C -1.731 174.386 176.094 0.037 0.000 1.031 274 V CA -1.727 60.554 62.300 -0.031 0.000 0.881 274 V CB 1.453 33.204 31.823 -0.120 0.000 0.982 274 V HN 0.698 nan 8.190 nan 0.000 0.451 275 P HA 0.143 nan 4.420 nan 0.000 0.274 275 P C -0.614 176.795 177.300 0.183 0.000 1.231 275 P CA -0.336 62.821 63.100 0.095 0.000 0.790 275 P CB 0.781 32.527 31.700 0.076 0.000 0.951 276 D N 1.040 121.530 120.400 0.150 0.000 2.443 276 D HA 0.085 4.722 4.640 -0.005 0.000 0.239 276 D C -0.149 176.247 176.300 0.159 0.000 1.136 276 D CA 0.928 55.011 54.000 0.138 0.000 0.879 276 D CB 0.098 40.998 40.800 0.167 0.000 1.195 276 D HN 0.606 nan 8.370 nan 0.000 0.443 277 H N -1.238 117.868 119.070 0.059 0.000 3.003 277 H HA 0.435 4.989 4.556 -0.003 0.000 0.327 277 H C -1.352 173.999 175.328 0.037 0.000 1.353 277 H CA -0.841 55.236 56.048 0.047 0.000 1.142 277 H CB 0.973 30.773 29.762 0.062 0.000 1.864 277 H HN 0.100 nan 8.280 nan 0.000 0.529 278 D N 0.506 120.964 120.400 0.095 0.000 2.788 278 D HA 0.119 4.756 4.640 -0.005 0.000 0.289 278 D C -0.013 176.393 176.300 0.176 0.000 1.340 278 D CA -0.111 53.913 54.000 0.040 0.000 0.831 278 D CB 0.244 41.042 40.800 -0.003 0.000 1.103 278 D HN 0.448 nan 8.370 nan 0.000 0.476 279 N N -0.140 118.814 118.700 0.423 0.000 2.236 279 N HA -0.027 4.710 4.740 -0.005 0.000 0.196 279 N C 0.319 175.992 175.510 0.273 0.000 1.114 279 N CA -0.202 53.019 53.050 0.285 0.000 0.859 279 N CB 0.710 39.308 38.487 0.184 0.000 0.982 279 N HN 0.394 nan 8.380 nan 0.000 0.493 280 W N 4.426 125.831 121.300 0.175 0.000 2.210 280 W HA 0.107 4.761 4.660 -0.010 0.000 0.330 280 W C -1.800 174.741 176.519 0.037 0.000 1.334 280 W CA -0.841 56.567 57.345 0.106 0.000 1.227 280 W CB 0.522 30.032 29.460 0.083 0.000 1.178 280 W HN 0.004 nan 8.180 nan 0.000 0.560 281 P HA 0.109 nan 4.420 nan 0.000 0.268 281 P C -0.739 176.501 177.300 -0.101 0.000 1.208 281 P CA 0.371 63.272 63.100 -0.332 0.000 0.777 281 P CB 0.379 31.782 31.700 -0.495 0.000 0.875 282 K N 0.609 120.986 120.400 -0.039 0.000 2.123 282 K HA 0.668 4.985 4.320 -0.005 0.000 0.259 282 K C 0.470 177.088 176.600 0.030 0.000 0.960 282 K CA -0.080 56.226 56.287 0.032 0.000 0.872 282 K CB 1.624 34.145 32.500 0.036 0.000 1.079 282 K HN 0.703 nan 8.250 nan 0.000 0.440 283 G N -0.516 108.336 108.800 0.087 0.000 3.324 283 G HA2 0.594 4.551 3.960 -0.005 0.000 0.188 283 G HA3 0.594 4.551 3.960 -0.005 0.000 0.188 283 G C 0.193 175.234 174.900 0.235 0.000 1.384 283 G CA 0.303 45.495 45.100 0.154 0.000 0.841 283 G HN 1.241 nan 8.290 nan 0.000 0.758 284 A N -1.097 121.877 122.820 0.257 0.000 2.296 284 A HA 0.705 5.021 4.320 -0.005 0.000 0.264 284 A C 1.076 178.692 177.584 0.054 0.000 1.097 284 A CA 1.105 53.201 52.037 0.099 0.000 0.811 284 A CB -0.342 18.684 19.000 0.043 0.000 1.072 284 A HN 2.603 nan 8.150 nan 0.000 0.495 285 G N -1.752 107.051 108.800 0.004 0.000 2.725 285 G HA2 0.432 4.389 3.960 -0.005 0.000 0.220 285 G HA3 0.432 4.389 3.960 -0.005 0.000 0.220 285 G C -0.432 174.478 174.900 0.017 0.000 1.357 285 G CA 0.438 45.543 45.100 0.008 0.000 0.866 285 G HN 2.018 nan 8.290 nan 0.000 0.548 286 D N -0.894 119.519 120.400 0.021 0.000 2.492 286 D HA 0.710 5.347 4.640 -0.005 0.000 0.248 286 D C 1.176 177.493 176.300 0.028 0.000 1.101 286 D CA -0.017 53.995 54.000 0.022 0.000 0.840 286 D CB 1.255 nan 40.800 nan 0.000 1.209 286 D HN 0.853 nan 8.370 nan 0.000 0.524 287 L N 1.471 122.709 121.223 0.024 0.000 2.627 287 L HA 0.090 4.427 4.340 -0.005 0.000 0.232 287 L C 2.542 179.408 176.870 -0.006 0.000 1.150 287 L CA 0.068 54.919 54.840 0.017 0.000 0.917 287 L CB 0.213 42.287 42.059 0.025 0.000 1.104 287 L HN 0.540 nan 8.230 nan 0.000 0.445 288 S N 0.051 115.749 115.700 -0.003 0.000 2.356 288 S HA -0.145 4.322 4.470 -0.005 0.000 0.223 288 S C 1.965 176.543 174.600 -0.036 0.000 1.032 288 S CA 1.335 59.526 58.200 -0.015 0.000 1.005 288 S CB 0.089 63.286 63.200 -0.005 0.000 0.867 288 S HN 0.247 nan 8.310 nan 0.000 0.449 289 V N 2.229 122.121 119.914 -0.035 0.000 2.358 289 V HA -0.135 3.982 4.120 -0.005 0.000 0.246 289 V C 2.490 178.479 176.094 -0.176 0.000 1.047 289 V CA 1.758 64.004 62.300 -0.089 0.000 1.035 289 V CB -0.801 30.990 31.823 -0.053 0.000 0.658 289 V HN 0.630 nan 8.190 nan 0.000 0.452 290 V N -1.633 118.189 119.914 -0.154 0.000 2.427 290 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 290 V C 2.258 178.263 176.094 -0.149 0.000 1.051 290 V CA 1.740 63.928 62.300 -0.187 0.000 1.048 290 V CB -0.925 30.829 31.823 -0.115 0.000 0.666 290 V HN 0.454 nan 8.190 nan 0.000 0.456 291 K N 1.271 121.606 120.400 -0.108 0.000 2.063 291 K HA -0.141 4.176 4.320 -0.005 0.000 0.208 291 K C 2.639 179.173 176.600 -0.110 0.000 1.048 291 K CA 2.311 58.533 56.287 -0.108 0.000 0.928 291 K CB -0.503 31.956 32.500 -0.069 0.000 0.713 291 K HN 0.638 nan 8.250 nan 0.000 0.442 292 K N 1.170 121.516 120.400 -0.091 0.000 2.148 292 K HA -0.080 4.237 4.320 -0.005 0.000 0.204 292 K C 1.904 178.460 176.600 -0.074 0.000 1.050 292 K CA 1.682 57.926 56.287 -0.072 0.000 0.942 292 K CB -0.685 31.780 32.500 -0.058 0.000 0.724 292 K HN 0.152 nan 8.250 nan 0.000 0.446 293 M N 0.117 119.650 119.600 -0.112 0.000 2.117 293 M HA -0.130 4.347 4.480 -0.005 0.000 0.262 293 M C 2.561 178.839 176.300 -0.036 0.000 1.065 293 M CA 2.020 57.268 55.300 -0.086 0.000 1.114 293 M CB -0.070 32.432 32.600 -0.163 0.000 1.361 293 M HN 0.370 nan 8.290 nan 0.000 0.408 294 K N 0.652 120.966 120.400 -0.143 0.000 2.057 294 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 294 K C 2.108 178.642 176.600 -0.111 0.000 1.050 294 K CA 1.863 57.985 56.287 -0.274 0.000 0.935 294 K CB -0.054 32.090 32.500 -0.594 0.000 0.715 294 K HN 0.372 nan 8.250 nan 0.000 0.439 295 E N 0.553 120.701 120.200 -0.085 0.000 2.058 295 E HA -0.173 4.174 4.350 -0.005 0.000 0.194 295 E C 1.903 178.522 176.600 0.031 0.000 0.997 295 E CA 2.085 58.468 56.400 -0.028 0.000 0.801 295 E CB -1.496 28.183 29.700 -0.035 0.000 0.746 295 E HN 0.496 nan 8.360 nan 0.000 0.450 296 T N -0.222 114.357 114.554 0.041 0.000 2.720 296 T HA -0.081 4.266 4.350 -0.005 0.000 0.268 296 T C 1.736 176.511 174.700 0.125 0.000 1.037 296 T CA 1.304 63.444 62.100 0.067 0.000 1.144 296 T CB -0.477 68.424 68.868 0.055 0.000 0.864 296 T HN 0.484 nan 8.240 nan 0.000 0.444 297 F N 1.969 121.941 119.950 0.036 0.000 2.126 297 F HA -0.106 4.412 4.527 -0.015 0.000 0.299 297 F C 2.219 178.071 175.800 0.087 0.000 1.096 297 F CA 1.392 59.447 58.000 0.093 0.000 1.255 297 F CB -0.134 38.986 39.000 0.199 0.000 0.997 297 F HN -0.004 nan 8.300 nan 0.000 0.479 298 K N -0.107 120.457 120.400 0.274 0.000 2.097 298 K HA -0.146 4.171 4.320 -0.005 0.000 0.206 298 K C 2.103 178.713 176.600 0.017 0.000 1.049 298 K CA 1.657 58.036 56.287 0.152 0.000 0.933 298 K CB -0.298 32.282 32.500 0.133 0.000 0.717 298 K HN 0.216 nan 8.250 nan 0.000 0.442 299 E N 0.990 121.198 120.200 0.013 0.000 2.072 299 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 299 E C 1.841 178.418 176.600 -0.039 0.000 0.985 299 E CA 1.187 57.582 56.400 -0.008 0.000 0.801 299 E CB -0.153 29.549 29.700 0.004 0.000 0.750 299 E HN 0.380 nan 8.360 nan 0.000 0.452 300 K N 0.311 120.671 120.400 -0.068 0.000 2.032 300 K HA -0.088 4.229 4.320 -0.005 0.000 0.209 300 K C 2.508 179.023 176.600 -0.141 0.000 1.048 300 K CA 1.235 57.463 56.287 -0.099 0.000 0.927 300 K CB -0.388 32.038 32.500 -0.124 0.000 0.712 300 K HN 0.265 nan 8.250 nan 0.000 0.441 301 A N 1.917 124.599 122.820 -0.231 0.000 1.883 301 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 301 A C 1.937 179.466 177.584 -0.090 0.000 1.186 301 A CA 1.770 53.683 52.037 -0.207 0.000 0.624 301 A CB -0.315 18.535 19.000 -0.250 0.000 0.822 301 A HN 0.221 nan 8.150 nan 0.000 0.444 302 K N -1.859 118.507 120.400 -0.056 0.000 2.076 302 K HA 0.366 4.683 4.320 -0.005 0.000 0.204 302 K C 0.847 177.433 176.600 -0.024 0.000 1.051 302 K CA 1.008 57.280 56.287 -0.025 0.000 0.949 302 K CB -0.524 31.971 32.500 -0.008 0.000 0.726 302 K HN 1.089 nan 8.250 nan 0.000 0.443 303 L N 0.000 121.206 121.223 -0.029 0.000 2.949 303 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 303 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 303 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502