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 1xdl_1_C DATA FIRST_RESID 6 DATA SEQUENCE ALTQEQKKEL SEIAQSIVAN GKGILAADES VGTMGNRLQR IKVENTEENR DATA SEQUENCE RQFREILFSV DSSINQSIGG VILFHETLYQ KDSQGKLFRN ILKEKGIVVG DATA SEQUENCE IKLDXXXXPL AGTNKETTIQ GLDGLSERCA QYKKDGVDFG KWRPVLRIAD DATA SEQUENCE QCPSSLAIQE NANALARYAS ICQQNGLVPI VEPEVIPXXD HDLEHCQYVT DATA SEQUENCE EKVLAAVYKA LNDHHVYLEG TLLKPNMVTA XXXXTKKYTP EQVAMATVTA DATA SEQUENCE LHRTVPAAVP GICFLSGGMS EEDATLNLNA INLCPLPKPW KLSFSYGRAL DATA SEQUENCE QASALAAWGG KAANKEATQE AFMKRAMANC QAAKGQYVH 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.525 177.584 -0.098 0.000 1.274 6 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 6 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 7 L N 1.291 122.426 121.223 -0.147 0.000 2.416 7 L HA 0.673 5.013 4.340 -0.000 0.000 0.263 7 L C 0.614 177.407 176.870 -0.128 0.000 1.065 7 L CA -0.122 54.627 54.840 -0.152 0.000 0.798 7 L CB 1.435 43.358 42.059 -0.228 0.000 1.267 7 L HN 0.577 nan 8.230 nan 0.000 0.467 8 T N -3.752 110.724 114.554 -0.131 0.000 2.924 8 T HA 0.254 4.604 4.350 -0.000 0.000 0.291 8 T C 0.528 175.150 174.700 -0.129 0.000 1.045 8 T CA -0.897 61.141 62.100 -0.102 0.000 1.015 8 T CB 1.741 70.565 68.868 -0.073 0.000 1.103 8 T HN 0.460 nan 8.240 nan 0.000 0.496 9 Q N 1.008 120.751 119.800 -0.095 0.000 2.142 9 Q HA -0.241 4.099 4.340 -0.000 0.000 0.213 9 Q C 1.865 177.803 176.000 -0.104 0.000 1.004 9 Q CA 2.251 57.999 55.803 -0.092 0.000 0.883 9 Q CB -0.377 28.331 28.738 -0.050 0.000 0.939 9 Q HN 0.853 nan 8.270 nan 0.000 0.413 10 E N 0.730 120.880 120.200 -0.082 0.000 2.012 10 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 10 E C 2.185 178.727 176.600 -0.096 0.000 1.007 10 E CA 1.104 57.461 56.400 -0.071 0.000 0.816 10 E CB -0.204 29.464 29.700 -0.053 0.000 0.762 10 E HN 0.434 nan 8.360 nan 0.000 0.451 11 Q N 0.743 120.473 119.800 -0.116 0.000 2.156 11 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 11 Q C 2.125 178.008 176.000 -0.196 0.000 0.995 11 Q CA 1.699 57.422 55.803 -0.134 0.000 0.877 11 Q CB -0.153 28.498 28.738 -0.145 0.000 0.920 11 Q HN 0.188 nan 8.270 nan 0.000 0.416 12 K N 0.626 120.829 120.400 -0.329 0.000 1.984 12 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 12 K C 2.078 178.580 176.600 -0.163 0.000 1.046 12 K CA 1.127 57.079 56.287 -0.558 0.000 0.934 12 K CB -0.197 31.755 32.500 -0.914 0.000 0.717 12 K HN 0.057 nan 8.250 nan 0.000 0.438 13 K N 1.585 121.927 120.400 -0.096 0.000 2.097 13 K HA -0.319 4.001 4.320 -0.000 0.000 0.214 13 K C 2.109 178.715 176.600 0.011 0.000 1.052 13 K CA 2.219 58.500 56.287 -0.010 0.000 0.932 13 K CB -0.084 32.404 32.500 -0.020 0.000 0.716 13 K HN 0.211 nan 8.250 nan 0.000 0.455 14 E N 0.399 120.592 120.200 -0.012 0.000 2.028 14 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 14 E C 2.226 178.848 176.600 0.037 0.000 0.988 14 E CA 1.278 57.682 56.400 0.007 0.000 0.799 14 E CB -0.117 29.579 29.700 -0.008 0.000 0.755 14 E HN 0.375 nan 8.360 nan 0.000 0.447 15 L N 1.057 122.307 121.223 0.045 0.000 2.012 15 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 15 L C 2.916 179.871 176.870 0.141 0.000 1.073 15 L CA 1.679 56.583 54.840 0.105 0.000 0.748 15 L CB -0.720 41.433 42.059 0.157 0.000 0.891 15 L HN 0.289 nan 8.230 nan 0.000 0.431 16 S N -0.872 114.948 115.700 0.199 0.000 2.355 16 S HA -0.226 4.243 4.470 -0.000 0.000 0.222 16 S C 1.808 176.451 174.600 0.073 0.000 1.031 16 S CA 1.097 59.390 58.200 0.154 0.000 0.993 16 S CB -0.462 62.862 63.200 0.206 0.000 0.859 16 S HN 0.400 nan 8.310 nan 0.000 0.453 17 E N 0.921 121.158 120.200 0.061 0.000 2.130 17 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 17 E C 1.931 178.544 176.600 0.021 0.000 0.998 17 E CA 1.659 58.079 56.400 0.033 0.000 0.806 17 E CB -0.298 29.418 29.700 0.027 0.000 0.738 17 E HN 0.669 nan 8.360 nan 0.000 0.459 18 I N 0.078 120.666 120.570 0.030 0.000 2.277 18 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 18 I C 2.556 178.662 176.117 -0.019 0.000 1.094 18 I CA 0.649 61.960 61.300 0.019 0.000 1.393 18 I CB -0.354 37.680 38.000 0.056 0.000 1.078 18 I HN 0.067 nan 8.210 nan 0.000 0.417 19 A N 0.711 123.528 122.820 -0.006 0.000 1.883 19 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 19 A C 2.282 179.827 177.584 -0.064 0.000 1.186 19 A CA 1.884 53.895 52.037 -0.043 0.000 0.624 19 A CB -0.719 18.273 19.000 -0.012 0.000 0.822 19 A HN 0.474 nan 8.150 nan 0.000 0.444 20 Q N -0.277 119.503 119.800 -0.033 0.000 2.049 20 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 20 Q C 2.384 178.354 176.000 -0.049 0.000 0.971 20 Q CA 1.709 57.492 55.803 -0.033 0.000 0.833 20 Q CB -0.277 28.455 28.738 -0.010 0.000 0.896 20 Q HN 0.836 nan 8.270 nan 0.000 0.434 21 S N 0.251 115.926 115.700 -0.042 0.000 2.493 21 S HA -0.099 4.371 4.470 -0.000 0.000 0.243 21 S C 1.703 176.255 174.600 -0.080 0.000 0.991 21 S CA 0.727 58.900 58.200 -0.045 0.000 0.957 21 S CB -0.353 62.831 63.200 -0.026 0.000 0.756 21 S HN 0.309 nan 8.310 nan 0.000 0.521 22 I N 1.068 121.562 120.570 -0.127 0.000 2.852 22 I HA 0.012 4.182 4.170 -0.000 0.000 0.264 22 I C 1.787 177.784 176.117 -0.200 0.000 1.179 22 I CA 0.798 61.975 61.300 -0.205 0.000 1.480 22 I CB 0.161 37.956 38.000 -0.341 0.000 1.111 22 I HN 0.388 nan 8.210 nan 0.000 0.441 23 V N -2.907 116.915 119.914 -0.153 0.000 3.477 23 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 23 V C 2.254 178.304 176.094 -0.073 0.000 1.433 23 V CA 0.305 62.523 62.300 -0.136 0.000 1.052 23 V CB -0.209 31.541 31.823 -0.122 0.000 0.895 23 V HN 0.166 nan 8.190 nan 0.000 0.438 24 A N 2.702 125.487 122.820 -0.059 0.000 1.913 24 A HA -0.338 3.982 4.320 -0.000 0.000 0.236 24 A C 1.165 178.739 177.584 -0.017 0.000 1.760 24 A CA 2.996 55.015 52.037 -0.032 0.000 0.740 24 A CB -1.203 17.780 19.000 -0.028 0.000 0.847 24 A HN 0.857 nan 8.150 nan 0.000 0.508 25 N N -2.127 116.565 118.700 -0.014 0.000 2.790 25 N HA 0.472 5.212 4.740 -0.000 0.000 0.256 25 N C 0.369 175.889 175.510 0.016 0.000 1.409 25 N CA 0.337 53.388 53.050 0.003 0.000 0.799 25 N CB 1.158 39.649 38.487 0.006 0.000 1.170 25 N HN 0.799 nan 8.380 nan 0.000 0.507 26 G N 0.719 109.532 108.800 0.023 0.000 2.212 26 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 26 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 26 G C 0.165 175.109 174.900 0.072 0.000 1.002 26 G CA 0.469 45.603 45.100 0.057 0.000 0.729 26 G HN 0.446 nan 8.290 nan 0.000 0.517 27 K N -0.022 120.378 120.400 -0.001 0.000 2.154 27 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 27 K C 1.011 177.453 176.600 -0.264 0.000 1.008 27 K CA 0.366 56.628 56.287 -0.042 0.000 0.937 27 K CB 0.848 33.311 32.500 -0.062 0.000 1.002 27 K HN 0.282 nan 8.250 nan 0.000 0.469 28 G N 1.299 109.772 108.800 -0.545 0.000 3.140 28 G HA2 0.608 4.568 3.960 -0.000 0.000 0.271 28 G HA3 0.608 4.568 3.960 -0.000 0.000 0.271 28 G C -1.076 173.309 174.900 -0.858 0.000 1.370 28 G CA -0.764 43.417 45.100 -1.530 0.000 1.014 28 G HN 0.479 nan 8.290 nan 0.000 0.541 29 I N 0.190 120.263 120.570 -0.828 0.000 2.474 29 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 29 I C -1.000 175.105 176.117 -0.020 0.000 1.005 29 I CA -0.698 60.424 61.300 -0.297 0.000 1.113 29 I CB 2.096 39.941 38.000 -0.258 0.000 1.289 29 I HN 0.259 nan 8.210 nan 0.000 0.436 30 L N 6.273 127.564 121.223 0.113 0.000 2.309 30 L HA 0.669 5.009 4.340 -0.000 0.000 0.282 30 L C -0.019 176.968 176.870 0.195 0.000 1.036 30 L CA -0.083 54.890 54.840 0.221 0.000 0.806 30 L CB 1.519 43.747 42.059 0.282 0.000 1.220 30 L HN 0.657 nan 8.230 nan 0.000 0.429 31 A N 4.798 127.734 122.820 0.192 0.000 2.650 31 A HA 0.667 4.987 4.320 -0.000 0.000 0.320 31 A C 0.384 178.027 177.584 0.098 0.000 1.466 31 A CA 0.139 52.263 52.037 0.145 0.000 1.099 31 A CB -0.289 18.795 19.000 0.140 0.000 1.136 31 A HN 1.014 nan 8.150 nan 0.000 0.532 32 A N 2.695 125.575 122.820 0.101 0.000 2.965 32 A HA 0.478 4.798 4.320 -0.000 0.000 0.304 32 A C 0.289 177.934 177.584 0.102 0.000 1.214 32 A CA 0.150 52.230 52.037 0.071 0.000 0.977 32 A CB -0.426 18.681 19.000 0.180 0.000 1.127 32 A HN 0.744 nan 8.150 nan 0.000 0.572 33 D N -1.735 118.708 120.400 0.071 0.000 2.513 33 D HA 0.183 4.823 4.640 -0.000 0.000 0.222 33 D C -0.235 175.999 176.300 -0.109 0.000 1.210 33 D CA -0.242 53.797 54.000 0.065 0.000 0.825 33 D CB -0.181 40.650 40.800 0.053 0.000 1.037 33 D HN 0.249 nan 8.370 nan 0.000 0.506 34 E N 1.067 121.216 120.200 -0.086 0.000 2.652 34 E HA 0.062 4.412 4.350 -0.000 0.000 0.255 34 E C 0.262 176.621 176.600 -0.402 0.000 0.952 34 E CA 0.094 56.399 56.400 -0.158 0.000 0.947 34 E CB 0.546 30.222 29.700 -0.041 0.000 0.912 34 E HN 0.167 nan 8.360 nan 0.000 0.489 35 S N 2.211 117.611 115.700 -0.499 0.000 2.572 35 S HA -0.044 4.426 4.470 -0.000 0.000 0.267 35 S C 1.471 175.851 174.600 -0.367 0.000 1.361 35 S CA -0.431 57.332 58.200 -0.728 0.000 1.009 35 S CB 0.554 63.519 63.200 -0.392 0.000 0.888 35 S HN 0.381 nan 8.310 nan 0.000 0.553 36 V N 3.887 123.696 119.914 -0.175 0.000 2.332 36 V HA -0.096 4.023 4.120 -0.000 0.000 0.248 36 V C 2.550 178.665 176.094 0.035 0.000 1.055 36 V CA 2.315 64.672 62.300 0.096 0.000 1.038 36 V CB -1.772 30.179 31.823 0.212 0.000 0.651 36 V HN 0.979 nan 8.190 nan 0.000 0.450 37 G N -0.534 108.263 108.800 -0.005 0.000 2.424 37 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 37 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 37 G C 1.619 176.509 174.900 -0.017 0.000 1.202 37 G CA 1.356 46.453 45.100 -0.004 0.000 0.793 37 G HN 0.425 nan 8.290 nan 0.000 0.534 38 T N 1.320 115.842 114.554 -0.054 0.000 2.531 38 T HA -0.349 4.001 4.350 -0.000 0.000 0.261 38 T C 2.284 176.975 174.700 -0.015 0.000 1.141 38 T CA 2.188 64.257 62.100 -0.051 0.000 1.176 38 T CB -0.388 68.421 68.868 -0.099 0.000 0.863 38 T HN 0.161 nan 8.240 nan 0.000 0.424 39 M N 1.213 120.808 119.600 -0.009 0.000 2.146 39 M HA -0.120 4.360 4.480 -0.000 0.000 0.256 39 M C 2.141 178.478 176.300 0.062 0.000 1.075 39 M CA 1.975 57.306 55.300 0.051 0.000 1.082 39 M CB -0.996 31.652 32.600 0.081 0.000 1.355 39 M HN 0.346 nan 8.290 nan 0.000 0.402 40 G N -0.724 108.102 108.800 0.044 0.000 2.394 40 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 40 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 40 G C 1.389 176.301 174.900 0.020 0.000 1.165 40 G CA 0.815 45.939 45.100 0.039 0.000 0.784 40 G HN 0.507 nan 8.290 nan 0.000 0.535 41 N N 0.886 119.591 118.700 0.009 0.000 2.061 41 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 41 N C 2.322 177.833 175.510 0.001 0.000 1.030 41 N CA 0.873 53.923 53.050 0.000 0.000 0.856 41 N CB -0.310 38.173 38.487 -0.006 0.000 1.023 41 N HN 0.170 nan 8.380 nan 0.000 0.424 42 R N 1.189 121.696 120.500 0.012 0.000 2.088 42 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 42 R C 2.434 178.731 176.300 -0.004 0.000 1.136 42 R CA 0.775 56.884 56.100 0.014 0.000 0.926 42 R CB -1.269 29.059 30.300 0.047 0.000 0.837 42 R HN 0.307 nan 8.270 nan 0.000 0.429 43 L N 1.506 122.737 121.223 0.014 0.000 2.349 43 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 43 L C 2.610 179.461 176.870 -0.031 0.000 1.130 43 L CA 0.928 55.766 54.840 -0.004 0.000 0.791 43 L CB -0.457 41.632 42.059 0.049 0.000 0.918 43 L HN 0.187 nan 8.230 nan 0.000 0.444 44 Q N 0.989 120.777 119.800 -0.019 0.000 2.124 44 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 44 Q C 2.178 178.155 176.000 -0.038 0.000 0.977 44 Q CA 1.622 57.410 55.803 -0.026 0.000 0.850 44 Q CB -0.030 28.699 28.738 -0.015 0.000 0.901 44 Q HN 0.390 nan 8.270 nan 0.000 0.429 45 R N 0.184 120.661 120.500 -0.038 0.000 2.073 45 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 45 R C 1.936 178.200 176.300 -0.060 0.000 1.134 45 R CA 1.671 57.745 56.100 -0.042 0.000 0.952 45 R CB -0.758 29.520 30.300 -0.035 0.000 0.850 45 R HN 0.422 nan 8.270 nan 0.000 0.433 46 I N 0.855 121.375 120.570 -0.083 0.000 3.609 46 I HA 0.068 4.238 4.170 -0.000 0.000 0.305 46 I C -0.463 175.580 176.117 -0.125 0.000 1.239 46 I CA 0.088 61.318 61.300 -0.116 0.000 1.191 46 I CB -0.750 37.149 38.000 -0.168 0.000 1.020 46 I HN 0.020 nan 8.210 nan 0.000 0.471 47 K N 0.812 121.159 120.400 -0.088 0.000 3.356 47 K HA -0.145 4.175 4.320 -0.000 0.000 0.270 47 K C -0.523 176.018 176.600 -0.097 0.000 0.901 47 K CA 0.144 56.384 56.287 -0.078 0.000 0.688 47 K CB -1.266 31.192 32.500 -0.071 0.000 1.460 47 K HN 0.349 nan 8.250 nan 0.000 0.458 48 V N 1.383 121.237 119.914 -0.100 0.000 2.581 48 V HA 0.139 4.259 4.120 -0.000 0.000 0.303 48 V C 0.644 176.707 176.094 -0.050 0.000 1.041 48 V CA -0.848 61.386 62.300 -0.110 0.000 0.907 48 V CB 1.840 33.563 31.823 -0.166 0.000 0.994 48 V HN 0.175 nan 8.190 nan 0.000 0.442 49 E N 3.156 123.333 120.200 -0.038 0.000 2.384 49 E HA 0.045 4.394 4.350 -0.000 0.000 0.266 49 E C -0.122 176.493 176.600 0.026 0.000 1.012 49 E CA -0.159 56.238 56.400 -0.005 0.000 0.901 49 E CB 0.527 30.226 29.700 -0.002 0.000 0.967 49 E HN 0.567 nan 8.360 nan 0.000 0.435 50 N N 2.379 121.101 118.700 0.036 0.000 2.420 50 N HA 0.053 4.793 4.740 -0.000 0.000 0.262 50 N C -1.212 174.342 175.510 0.073 0.000 1.144 50 N CA 0.355 53.442 53.050 0.062 0.000 0.952 50 N CB 0.534 39.054 38.487 0.054 0.000 1.081 50 N HN 0.209 nan 8.380 nan 0.000 0.480 51 T N 1.972 116.585 114.554 0.100 0.000 2.889 51 T HA 0.104 4.454 4.350 -0.000 0.000 0.315 51 T C 0.971 175.747 174.700 0.126 0.000 1.291 51 T CA -0.669 61.491 62.100 0.100 0.000 1.028 51 T CB 1.866 70.788 68.868 0.091 0.000 1.235 51 T HN 0.518 nan 8.240 nan 0.000 0.491 52 E N 0.591 120.861 120.200 0.116 0.000 2.153 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 52 E C 1.534 178.217 176.600 0.139 0.000 0.988 52 E CA 1.426 57.904 56.400 0.130 0.000 0.811 52 E CB 0.189 29.953 29.700 0.107 0.000 0.746 52 E HN 0.551 nan 8.360 nan 0.000 0.466 53 E N 1.211 121.487 120.200 0.127 0.000 2.015 53 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 53 E C 1.786 178.498 176.600 0.187 0.000 0.991 53 E CA 1.614 58.097 56.400 0.137 0.000 0.802 53 E CB -0.345 29.424 29.700 0.114 0.000 0.759 53 E HN 0.247 nan 8.360 nan 0.000 0.447 54 N N 0.830 119.659 118.700 0.215 0.000 2.037 54 N HA -0.214 4.525 4.740 -0.000 0.000 0.196 54 N C 1.921 177.637 175.510 0.343 0.000 1.034 54 N CA 1.599 54.856 53.050 0.345 0.000 0.861 54 N CB -0.454 38.206 38.487 0.289 0.000 1.039 54 N HN 0.194 nan 8.380 nan 0.000 0.427 55 R N 0.848 121.498 120.500 0.250 0.000 2.097 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 55 R C 2.391 178.762 176.300 0.119 0.000 1.135 55 R CA 1.311 57.532 56.100 0.202 0.000 0.934 55 R CB -0.439 29.975 30.300 0.189 0.000 0.846 55 R HN 0.290 nan 8.270 nan 0.000 0.431 56 R N 1.054 121.653 120.500 0.164 0.000 2.113 56 R HA -0.249 4.091 4.340 -0.000 0.000 0.244 56 R C 2.331 178.718 176.300 0.146 0.000 1.142 56 R CA 2.091 58.324 56.100 0.223 0.000 0.953 56 R CB -0.134 30.298 30.300 0.220 0.000 0.860 56 R HN 0.396 nan 8.270 nan 0.000 0.438 57 Q N -0.750 119.103 119.800 0.088 0.000 1.993 57 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 57 Q C 2.010 177.789 176.000 -0.369 0.000 0.984 57 Q CA 1.750 57.540 55.803 -0.022 0.000 0.837 57 Q CB -0.364 28.460 28.738 0.144 0.000 0.902 57 Q HN 0.296 nan 8.270 nan 0.000 0.423 58 F N 1.846 121.275 119.950 -0.869 0.000 2.063 58 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 58 F C 2.071 177.372 175.800 -0.832 0.000 1.109 58 F CA 1.854 59.102 58.000 -1.253 0.000 1.212 58 F CB -0.382 38.027 39.000 -0.986 0.000 0.973 58 F HN -0.074 nan 8.300 nan 0.000 0.480 59 R N -0.038 119.915 120.500 -0.912 0.000 2.120 59 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 59 R C 2.318 177.744 176.300 -1.457 0.000 1.123 59 R CA 1.513 56.777 56.100 -1.395 0.000 0.975 59 R CB -0.564 29.060 30.300 -1.127 0.000 0.866 59 R HN 0.534 nan 8.270 nan 0.000 0.446 60 E N 1.003 120.799 120.200 -0.673 0.000 2.106 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 60 E C 1.753 178.202 176.600 -0.250 0.000 0.984 60 E CA 0.858 57.154 56.400 -0.174 0.000 0.806 60 E CB 0.037 29.895 29.700 0.264 0.000 0.750 60 E HN 0.278 nan 8.360 nan 0.000 0.458 61 I N 0.959 121.296 120.570 -0.388 0.000 2.045 61 I HA -0.347 3.823 4.170 -0.000 0.000 0.233 61 I C 2.517 178.401 176.117 -0.389 0.000 1.048 61 I CA 1.175 62.285 61.300 -0.318 0.000 1.313 61 I CB -0.494 37.277 38.000 -0.381 0.000 1.043 61 I HN 0.185 nan 8.210 nan 0.000 0.393 62 L N 0.047 120.854 121.223 -0.692 0.000 2.054 62 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 62 L C 2.565 179.153 176.870 -0.470 0.000 1.081 62 L CA 1.901 56.212 54.840 -0.883 0.000 0.780 62 L CB -0.882 40.360 42.059 -1.362 0.000 0.893 62 L HN 0.244 nan 8.230 nan 0.000 0.438 63 F N -0.433 119.242 119.950 -0.460 0.000 2.325 63 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 63 F C 2.796 178.522 175.800 -0.122 0.000 1.090 63 F CA 0.575 58.399 58.000 -0.293 0.000 1.392 63 F CB -0.283 38.476 39.000 -0.401 0.000 1.053 63 F HN 0.230 nan 8.300 nan 0.000 0.521 64 S N -0.385 115.354 115.700 0.066 0.000 2.489 64 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 64 S C 0.754 175.392 174.600 0.063 0.000 0.995 64 S CA -0.150 58.093 58.200 0.073 0.000 0.934 64 S CB -0.834 62.397 63.200 0.051 0.000 0.771 64 S HN 0.000 nan 8.310 nan 0.000 0.522 65 V N 3.928 123.872 119.914 0.049 0.000 2.584 65 V HA -0.005 4.115 4.120 -0.000 0.000 0.303 65 V C -0.235 175.935 176.094 0.126 0.000 1.035 65 V CA 0.166 62.532 62.300 0.111 0.000 1.172 65 V CB -0.378 31.566 31.823 0.202 0.000 0.896 65 V HN 0.469 nan 8.190 nan 0.000 0.486 66 D N 3.948 124.412 120.400 0.106 0.000 2.400 66 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 66 D C 1.419 177.769 176.300 0.083 0.000 1.157 66 D CA 0.760 54.811 54.000 0.085 0.000 0.889 66 D CB 0.597 41.438 40.800 0.068 0.000 1.199 66 D HN 0.594 nan 8.370 nan 0.000 0.436 67 S N 1.388 117.127 115.700 0.064 0.000 2.471 67 S HA -0.349 4.121 4.470 -0.000 0.000 0.260 67 S C 1.763 176.394 174.600 0.052 0.000 1.116 67 S CA 2.371 60.603 58.200 0.053 0.000 1.069 67 S CB -0.488 62.736 63.200 0.040 0.000 0.897 67 S HN 0.565 nan 8.310 nan 0.000 0.471 68 S N -0.314 115.417 115.700 0.052 0.000 2.584 68 S HA -0.019 4.451 4.470 -0.000 0.000 0.240 68 S C 1.513 176.139 174.600 0.045 0.000 0.975 68 S CA 0.847 59.072 58.200 0.042 0.000 0.949 68 S CB -0.533 62.689 63.200 0.036 0.000 0.761 68 S HN 0.543 nan 8.310 nan 0.000 0.536 69 I N 3.763 124.374 120.570 0.069 0.000 2.546 69 I HA -0.039 4.131 4.170 -0.000 0.000 0.255 69 I C 1.592 177.747 176.117 0.064 0.000 1.163 69 I CA 0.861 62.210 61.300 0.080 0.000 1.457 69 I CB -0.732 37.371 38.000 0.172 0.000 1.092 69 I HN 0.660 nan 8.210 nan 0.000 0.434 70 N N -0.375 118.356 118.700 0.053 0.000 2.627 70 N HA -0.142 4.598 4.740 -0.000 0.000 0.196 70 N C 1.204 176.730 175.510 0.026 0.000 1.268 70 N CA 0.556 53.628 53.050 0.036 0.000 0.904 70 N CB -0.220 38.283 38.487 0.027 0.000 1.016 70 N HN 0.488 nan 8.380 nan 0.000 0.448 71 Q N -1.182 118.635 119.800 0.029 0.000 2.217 71 Q HA 0.258 4.598 4.340 -0.000 0.000 0.217 71 Q C 0.456 176.476 176.000 0.033 0.000 0.844 71 Q CA -0.044 55.774 55.803 0.025 0.000 0.957 71 Q CB 0.823 29.574 28.738 0.022 0.000 1.127 71 Q HN 0.387 nan 8.270 nan 0.000 0.503 72 S N -0.394 115.332 115.700 0.042 0.000 2.818 72 S HA 0.230 4.700 4.470 -0.000 0.000 0.251 72 S C 0.255 174.926 174.600 0.119 0.000 1.083 72 S CA -0.085 58.163 58.200 0.080 0.000 0.871 72 S CB 1.137 64.359 63.200 0.035 0.000 0.831 72 S HN 0.077 nan 8.310 nan 0.000 0.470 73 I N 2.374 122.991 120.570 0.078 0.000 2.355 73 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 73 I C 1.135 177.253 176.117 0.001 0.000 0.999 73 I CA -0.113 61.221 61.300 0.057 0.000 1.163 73 I CB 0.667 38.748 38.000 0.135 0.000 1.316 73 I HN 0.270 nan 8.210 nan 0.000 0.454 74 G N 4.218 112.973 108.800 -0.075 0.000 3.088 74 G HA2 0.440 4.400 3.960 -0.000 0.000 0.217 74 G HA3 0.440 4.400 3.960 -0.000 0.000 0.217 74 G C 0.535 175.379 174.900 -0.093 0.000 1.159 74 G CA 0.081 45.132 45.100 -0.083 0.000 0.760 74 G HN 0.779 nan 8.290 nan 0.000 0.550 75 G N -1.111 107.637 108.800 -0.087 0.000 2.702 75 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 75 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 75 G C -2.038 172.911 174.900 0.082 0.000 1.463 75 G CA -0.387 44.698 45.100 -0.026 0.000 0.890 75 G HN 0.364 nan 8.290 nan 0.000 0.534 76 V N 2.626 122.662 119.914 0.203 0.000 2.447 76 V HA 0.378 4.498 4.120 -0.000 0.000 0.292 76 V C 0.182 176.396 176.094 0.200 0.000 1.021 76 V CA -0.585 61.821 62.300 0.177 0.000 0.850 76 V CB 1.298 33.164 31.823 0.073 0.000 1.005 76 V HN 0.712 nan 8.190 nan 0.000 0.426 77 I N 5.570 126.287 120.570 0.245 0.000 2.588 77 I HA 0.320 4.490 4.170 -0.000 0.000 0.283 77 I C -0.232 175.925 176.117 0.066 0.000 1.119 77 I CA 0.204 61.582 61.300 0.130 0.000 1.419 77 I CB 0.826 38.934 38.000 0.180 0.000 1.394 77 I HN 0.400 nan 8.210 nan 0.000 0.562 78 L N 5.220 126.441 121.223 -0.004 0.000 2.309 78 L HA 0.505 4.845 4.340 -0.000 0.000 0.261 78 L C -0.802 176.156 176.870 0.145 0.000 1.021 78 L CA -0.782 54.097 54.840 0.066 0.000 0.823 78 L CB 2.323 44.388 42.059 0.010 0.000 1.366 78 L HN 0.346 nan 8.230 nan 0.000 0.423 79 F N 0.361 120.329 119.950 0.030 0.000 2.399 79 F HA 0.289 4.816 4.527 -0.000 0.000 0.334 79 F C 1.504 177.391 175.800 0.144 0.000 1.097 79 F CA -0.305 57.739 58.000 0.074 0.000 1.076 79 F CB 0.684 39.736 39.000 0.086 0.000 1.162 79 F HN 0.508 nan 8.300 nan 0.000 0.495 80 H N 3.472 122.418 119.070 -0.207 0.000 2.297 80 H HA -0.262 4.294 4.556 -0.000 0.000 0.289 80 H C 1.816 177.111 175.328 -0.055 0.000 1.105 80 H CA 2.708 58.701 56.048 -0.092 0.000 1.219 80 H CB -0.065 29.617 29.762 -0.134 0.000 1.351 80 H HN 0.894 nan 8.280 nan 0.000 0.481 81 E N -0.577 119.460 120.200 -0.270 0.000 2.026 81 E HA -0.199 4.151 4.350 -0.000 0.000 0.206 81 E C 2.118 178.789 176.600 0.119 0.000 1.028 81 E CA 2.619 58.994 56.400 -0.042 0.000 0.845 81 E CB -0.092 29.544 29.700 -0.106 0.000 0.772 81 E HN 0.534 nan 8.360 nan 0.000 0.462 82 T N 1.767 116.417 114.554 0.161 0.000 2.653 82 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 82 T C 1.921 176.741 174.700 0.200 0.000 1.035 82 T CA 1.518 63.772 62.100 0.256 0.000 1.154 82 T CB -0.520 68.507 68.868 0.265 0.000 0.862 82 T HN 0.237 nan 8.240 nan 0.000 0.441 83 L N -0.306 120.931 121.223 0.024 0.000 2.450 83 L HA -0.149 4.191 4.340 -0.000 0.000 0.225 83 L C 1.266 177.792 176.870 -0.572 0.000 1.145 83 L CA 1.496 56.191 54.840 -0.241 0.000 0.801 83 L CB -0.245 41.609 42.059 -0.341 0.000 0.924 83 L HN 0.329 nan 8.230 nan 0.000 0.447 84 Y N -2.068 118.219 120.300 -0.021 0.000 2.453 84 Y HA 0.248 4.798 4.550 -0.000 0.000 0.247 84 Y C 1.111 176.982 175.900 -0.048 0.000 1.124 84 Y CA -0.692 57.376 58.100 -0.052 0.000 1.243 84 Y CB 0.154 38.559 38.460 -0.091 0.000 1.213 84 Y HN 0.131 nan 8.280 nan 0.000 0.523 85 Q N 1.167 121.013 119.800 0.076 0.000 2.443 85 Q HA 0.278 4.618 4.340 -0.000 0.000 0.232 85 Q C -0.542 175.168 176.000 -0.483 0.000 1.026 85 Q CA 0.153 55.918 55.803 -0.064 0.000 0.924 85 Q CB 0.896 29.727 28.738 0.154 0.000 1.256 85 Q HN 0.134 nan 8.270 nan 0.000 0.519 86 K N 1.184 121.238 120.400 -0.577 0.000 2.422 86 K HA 0.171 4.491 4.320 -0.000 0.000 0.251 86 K C -0.983 175.217 176.600 -0.665 0.000 0.933 86 K CA -0.806 55.081 56.287 -0.666 0.000 0.798 86 K CB 1.420 33.747 32.500 -0.289 0.000 1.238 86 K HN 0.617 nan 8.250 nan 0.000 0.428 87 D N 0.358 120.406 120.400 -0.587 0.000 2.314 87 D HA -0.022 4.618 4.640 -0.000 0.000 0.252 87 D C 0.379 176.637 176.300 -0.071 0.000 1.295 87 D CA -0.227 53.678 54.000 -0.159 0.000 0.995 87 D CB 0.272 41.113 40.800 0.068 0.000 1.125 87 D HN 0.261 nan 8.370 nan 0.000 0.537 88 S N -1.076 114.631 115.700 0.010 0.000 2.595 88 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 88 S C 0.974 175.574 174.600 0.001 0.000 0.974 88 S CA 0.429 58.637 58.200 0.013 0.000 0.942 88 S CB -0.162 63.062 63.200 0.039 0.000 0.766 88 S HN 0.367 nan 8.310 nan 0.000 0.536 89 Q N -0.219 119.575 119.800 -0.010 0.000 2.189 89 Q HA 0.291 4.631 4.340 -0.000 0.000 0.221 89 Q C 1.270 177.252 176.000 -0.030 0.000 0.848 89 Q CA 0.267 56.064 55.803 -0.010 0.000 1.007 89 Q CB 0.288 29.028 28.738 0.002 0.000 1.116 89 Q HN 0.507 nan 8.270 nan 0.000 0.481 90 G N 1.831 110.600 108.800 -0.052 0.000 2.205 90 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.269 90 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.269 90 G C 0.461 175.311 174.900 -0.082 0.000 0.977 90 G CA 1.132 46.194 45.100 -0.065 0.000 0.652 90 G HN 0.303 nan 8.290 nan 0.000 0.539 91 K N -0.016 120.333 120.400 -0.084 0.000 2.202 91 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 91 K C 0.435 176.945 176.600 -0.150 0.000 1.010 91 K CA -0.523 55.718 56.287 -0.078 0.000 0.940 91 K CB 0.309 32.789 32.500 -0.032 0.000 0.983 91 K HN 0.145 nan 8.250 nan 0.000 0.475 92 L N 5.742 126.898 121.223 -0.113 0.000 2.257 92 L HA 0.228 4.568 4.340 -0.000 0.000 0.290 92 L C 0.385 177.229 176.870 -0.044 0.000 1.044 92 L CA -0.612 54.142 54.840 -0.145 0.000 0.810 92 L CB 0.433 42.429 42.059 -0.105 0.000 1.193 92 L HN 0.750 nan 8.230 nan 0.000 0.425 93 F N 1.769 121.683 119.950 -0.061 0.000 2.141 93 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 93 F C 2.477 178.129 175.800 -0.247 0.000 1.079 93 F CA 1.405 59.329 58.000 -0.128 0.000 1.264 93 F CB -0.681 38.287 39.000 -0.053 0.000 1.011 93 F HN 0.534 nan 8.300 nan 0.000 0.487 94 R N 0.293 120.782 120.500 -0.018 0.000 2.152 94 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 94 R C 1.742 177.984 176.300 -0.098 0.000 1.117 94 R CA 1.562 57.591 56.100 -0.119 0.000 0.981 94 R CB -0.144 30.048 30.300 -0.180 0.000 0.870 94 R HN 0.230 nan 8.270 nan 0.000 0.451 95 N N -0.366 118.296 118.700 -0.064 0.000 2.454 95 N HA 0.035 4.774 4.740 -0.000 0.000 0.177 95 N C 1.668 177.156 175.510 -0.037 0.000 1.049 95 N CA 0.466 53.487 53.050 -0.048 0.000 0.887 95 N CB 0.178 38.643 38.487 -0.037 0.000 1.095 95 N HN 0.175 nan 8.380 nan 0.000 0.446 96 I N 1.527 122.086 120.570 -0.018 0.000 2.145 96 I HA -0.287 3.883 4.170 -0.000 0.000 0.244 96 I C 1.833 177.926 176.117 -0.040 0.000 1.075 96 I CA 1.366 62.669 61.300 0.004 0.000 1.332 96 I CB -0.068 37.982 38.000 0.083 0.000 1.033 96 I HN 0.070 nan 8.210 nan 0.000 0.410 97 L N -0.247 120.906 121.223 -0.116 0.000 2.240 97 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 97 L C 2.348 179.175 176.870 -0.072 0.000 1.106 97 L CA 0.862 55.621 54.840 -0.135 0.000 0.793 97 L CB -0.411 41.488 42.059 -0.266 0.000 0.927 97 L HN 0.113 nan 8.230 nan 0.000 0.446 98 K N 0.157 120.520 120.400 -0.063 0.000 2.155 98 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 98 K C 1.880 178.468 176.600 -0.021 0.000 1.052 98 K CA 1.098 57.363 56.287 -0.037 0.000 0.948 98 K CB 0.088 32.567 32.500 -0.036 0.000 0.728 98 K HN 0.388 nan 8.250 nan 0.000 0.448 99 E N 0.774 120.963 120.200 -0.018 0.000 2.033 99 E HA -0.123 4.227 4.350 -0.000 0.000 0.189 99 E C 1.283 177.884 176.600 0.000 0.000 0.979 99 E CA 0.638 57.035 56.400 -0.006 0.000 0.802 99 E CB 0.058 29.758 29.700 -0.001 0.000 0.763 99 E HN 0.059 nan 8.360 nan 0.000 0.449 100 K N 1.222 121.622 120.400 0.001 0.000 2.914 100 K HA -0.008 4.312 4.320 -0.000 0.000 0.246 100 K C 0.109 176.715 176.600 0.010 0.000 0.949 100 K CA 0.396 56.691 56.287 0.012 0.000 1.136 100 K CB -0.809 31.702 32.500 0.019 0.000 0.976 100 K HN 0.233 nan 8.250 nan 0.000 0.473 101 G N 1.811 110.613 108.800 0.003 0.000 2.306 101 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.274 101 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.274 101 G C -0.320 174.582 174.900 0.003 0.000 0.890 101 G CA 0.539 45.641 45.100 0.003 0.000 1.298 101 G HN 0.466 nan 8.290 nan 0.000 0.445 102 I N -0.068 120.498 120.570 -0.006 0.000 2.644 102 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 102 I C 0.268 176.387 176.117 0.002 0.000 1.180 102 I CA -1.176 60.122 61.300 -0.004 0.000 1.040 102 I CB 2.318 40.311 38.000 -0.012 0.000 1.255 102 I HN -0.046 nan 8.210 nan 0.000 0.422 103 V N 6.261 126.194 119.914 0.032 0.000 2.530 103 V HA 0.154 4.274 4.120 -0.000 0.000 0.282 103 V C 0.264 176.477 176.094 0.198 0.000 1.048 103 V CA -0.621 61.740 62.300 0.100 0.000 0.997 103 V CB 1.341 33.234 31.823 0.117 0.000 0.987 103 V HN 0.410 nan 8.190 nan 0.000 0.477 104 V N 3.858 123.839 119.914 0.112 0.000 2.508 104 V HA 0.596 4.716 4.120 -0.000 0.000 0.281 104 V C 0.878 176.855 176.094 -0.194 0.000 1.041 104 V CA -0.040 62.257 62.300 -0.006 0.000 1.016 104 V CB 0.566 32.335 31.823 -0.090 0.000 0.984 104 V HN 0.969 nan 8.190 nan 0.000 0.478 105 G N 3.565 112.148 108.800 -0.363 0.000 2.420 105 G HA2 0.685 4.645 3.960 -0.000 0.000 0.331 105 G HA3 0.685 4.645 3.960 -0.000 0.000 0.331 105 G C -1.346 173.237 174.900 -0.529 0.000 1.168 105 G CA -0.577 43.905 45.100 -1.029 0.000 0.936 105 G HN 0.637 nan 8.290 nan 0.000 0.479 106 I N 0.771 121.006 120.570 -0.558 0.000 2.476 106 I HA 0.350 4.520 4.170 -0.000 0.000 0.281 106 I C 0.193 176.134 176.117 -0.294 0.000 1.040 106 I CA -1.559 59.486 61.300 -0.426 0.000 1.094 106 I CB 1.430 38.992 38.000 -0.731 0.000 1.219 106 I HN 0.436 nan 8.210 nan 0.000 0.450 107 K N 7.092 127.422 120.400 -0.116 0.000 2.366 107 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 107 K C 0.260 176.863 176.600 0.006 0.000 1.098 107 K CA 0.206 56.485 56.287 -0.012 0.000 1.087 107 K CB 0.363 32.919 32.500 0.092 0.000 0.901 107 K HN 0.795 nan 8.250 nan 0.000 0.463 108 L N 2.725 123.960 121.223 0.019 0.000 2.270 108 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 108 L C 0.487 177.390 176.870 0.055 0.000 1.104 108 L CA 0.294 55.201 54.840 0.112 0.000 0.804 108 L CB -0.227 42.011 42.059 0.297 0.000 0.937 108 L HN 0.696 nan 8.230 nan 0.000 0.450 115 L N 2.342 123.561 121.223 -0.007 0.000 2.360 115 L HA 0.615 4.954 4.340 -0.000 0.000 0.276 115 L C 0.812 177.679 176.870 -0.004 0.000 1.121 115 L CA 0.356 55.195 54.840 -0.002 0.000 0.845 115 L CB 0.741 42.799 42.059 -0.003 0.000 1.143 115 L HN 0.697 nan 8.230 nan 0.000 0.452 116 A N 2.885 125.704 122.820 -0.001 0.000 2.282 116 A HA 0.630 4.950 4.320 -0.000 0.000 0.319 116 A C 1.085 178.669 177.584 -0.000 0.000 1.121 116 A CA 0.114 52.150 52.037 -0.001 0.000 0.836 116 A CB 0.577 19.577 19.000 0.001 0.000 1.146 116 A HN 1.301 nan 8.150 nan 0.000 0.494 117 G N -0.010 108.790 108.800 -0.001 0.000 2.189 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.267 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.267 117 G C 0.466 175.365 174.900 -0.002 0.000 0.975 117 G CA 0.863 45.962 45.100 -0.001 0.000 0.644 117 G HN 1.135 nan 8.290 nan 0.000 0.537 118 T N -0.432 114.120 114.554 -0.004 0.000 2.950 118 T HA 0.527 4.876 4.350 -0.000 0.000 0.288 118 T C 0.104 174.798 174.700 -0.010 0.000 1.035 118 T CA -0.181 61.914 62.100 -0.007 0.000 1.028 118 T CB 1.291 70.154 68.868 -0.008 0.000 1.109 118 T HN 0.262 nan 8.240 nan 0.000 0.514 119 N N 1.871 120.563 118.700 -0.013 0.000 2.918 119 N HA 0.161 4.901 4.740 -0.000 0.000 0.247 119 N C -0.803 174.695 175.510 -0.019 0.000 1.117 119 N CA -0.313 52.728 53.050 -0.015 0.000 1.005 119 N CB -0.605 37.872 38.487 -0.016 0.000 1.297 119 N HN 0.529 nan 8.380 nan 0.000 0.513 120 K N 0.740 121.130 120.400 -0.017 0.000 3.689 120 K HA -0.250 4.070 4.320 -0.000 0.000 0.276 120 K C -0.541 176.044 176.600 -0.025 0.000 0.932 120 K CA 0.748 57.023 56.287 -0.020 0.000 0.758 120 K CB -1.145 31.343 32.500 -0.021 0.000 1.500 120 K HN 0.674 nan 8.250 nan 0.000 0.448 121 E N -0.565 119.621 120.200 -0.023 0.000 2.568 121 E HA 0.562 4.911 4.350 -0.000 0.000 0.242 121 E C 0.498 177.082 176.600 -0.026 0.000 0.945 121 E CA -0.452 55.932 56.400 -0.027 0.000 0.918 121 E CB 1.510 31.195 29.700 -0.024 0.000 1.386 121 E HN 0.471 nan 8.360 nan 0.000 0.426 122 T N -2.284 112.254 114.554 -0.027 0.000 2.647 122 T HA 0.491 4.840 4.350 -0.000 0.000 0.302 122 T C -0.931 173.758 174.700 -0.018 0.000 1.389 122 T CA -0.793 61.291 62.100 -0.026 0.000 1.037 122 T CB 1.376 70.218 68.868 -0.044 0.000 1.755 122 T HN 0.388 nan 8.240 nan 0.000 0.467 123 T N 0.951 115.493 114.554 -0.020 0.000 2.942 123 T HA 0.527 4.877 4.350 -0.000 0.000 0.327 123 T C -1.291 173.391 174.700 -0.030 0.000 1.360 123 T CA -0.777 61.327 62.100 0.006 0.000 1.055 123 T CB 1.231 70.124 68.868 0.042 0.000 1.261 123 T HN 0.691 nan 8.240 nan 0.000 0.485 124 I N 3.484 124.037 120.570 -0.028 0.000 2.322 124 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 124 I C 0.754 176.864 176.117 -0.012 0.000 1.060 124 I CA -0.616 60.540 61.300 -0.241 0.000 1.309 124 I CB 0.185 37.754 38.000 -0.718 0.000 1.415 124 I HN 0.701 nan 8.210 nan 0.000 0.492 125 Q N 4.292 124.052 119.800 -0.066 0.000 2.214 125 Q HA 0.770 5.110 4.340 -0.000 0.000 0.251 125 Q C 0.405 176.496 176.000 0.152 0.000 0.936 125 Q CA -0.589 55.279 55.803 0.107 0.000 0.894 125 Q CB 2.020 30.792 28.738 0.056 0.000 1.252 125 Q HN 0.836 nan 8.270 nan 0.000 0.448 126 G N 1.043 110.039 108.800 0.327 0.000 2.559 126 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.202 126 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.202 126 G C 0.206 175.336 174.900 0.384 0.000 0.992 126 G CA -0.156 45.151 45.100 0.345 0.000 0.764 126 G HN 0.461 nan 8.290 nan 0.000 0.525 127 L N 1.686 123.117 121.223 0.346 0.000 2.633 127 L HA 0.232 4.572 4.340 -0.000 0.000 0.235 127 L C 0.189 177.117 176.870 0.097 0.000 1.163 127 L CA 0.679 55.597 54.840 0.130 0.000 0.859 127 L CB -0.197 41.904 42.059 0.071 0.000 0.973 127 L HN 0.101 nan 8.230 nan 0.000 0.451 128 D N 0.525 120.998 120.400 0.121 0.000 2.347 128 D HA 0.415 5.055 4.640 -0.000 0.000 0.235 128 D C 1.323 177.671 176.300 0.079 0.000 1.149 128 D CA 0.532 54.581 54.000 0.083 0.000 0.850 128 D CB 1.056 41.901 40.800 0.076 0.000 1.061 128 D HN 0.153 nan 8.370 nan 0.000 0.487 129 G N 1.892 110.727 108.800 0.058 0.000 2.168 129 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 129 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 129 G C 0.958 175.903 174.900 0.075 0.000 0.997 129 G CA 0.522 45.654 45.100 0.053 0.000 0.708 129 G HN 0.494 nan 8.290 nan 0.000 0.520 130 L N 1.459 122.738 121.223 0.092 0.000 1.976 130 L HA 0.119 4.459 4.340 -0.000 0.000 0.209 130 L C 2.819 179.749 176.870 0.100 0.000 1.071 130 L CA 3.082 57.999 54.840 0.127 0.000 0.746 130 L CB -0.892 41.237 42.059 0.118 0.000 0.890 130 L HN 0.507 nan 8.230 nan 0.000 0.432 131 S N -1.401 114.330 115.700 0.051 0.000 2.520 131 S HA -0.205 4.265 4.470 -0.000 0.000 0.249 131 S C 1.660 176.282 174.600 0.036 0.000 0.983 131 S CA 1.696 59.914 58.200 0.031 0.000 0.958 131 S CB -0.311 62.889 63.200 0.001 0.000 0.750 131 S HN 0.655 nan 8.310 nan 0.000 0.527 132 E N -0.190 120.035 120.200 0.042 0.000 2.244 132 E HA 0.195 4.544 4.350 -0.000 0.000 0.196 132 E C 2.187 178.805 176.600 0.030 0.000 0.939 132 E CA -0.015 56.400 56.400 0.024 0.000 0.884 132 E CB -0.093 29.615 29.700 0.014 0.000 0.850 132 E HN 0.357 nan 8.360 nan 0.000 0.481 133 R N 0.394 120.935 120.500 0.068 0.000 2.096 133 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 133 R C 1.804 178.219 176.300 0.191 0.000 1.127 133 R CA 1.405 57.565 56.100 0.099 0.000 0.968 133 R CB -0.279 30.134 30.300 0.188 0.000 0.861 133 R HN 0.247 nan 8.270 nan 0.000 0.440 134 C N -0.156 119.285 119.300 0.235 0.000 2.610 134 C HA 0.066 4.526 4.460 -0.000 0.000 0.285 134 C C 2.785 177.883 174.990 0.179 0.000 1.267 134 C CA 0.839 60.034 59.018 0.294 0.000 1.716 134 C CB -0.994 26.846 27.740 0.166 0.000 2.117 134 C HN 0.695 nan 8.230 nan 0.000 0.481 135 A N 0.205 123.077 122.820 0.087 0.000 2.082 135 A HA -0.370 3.950 4.320 -0.000 0.000 0.224 135 A C 1.921 179.523 177.584 0.029 0.000 1.179 135 A CA 2.802 54.866 52.037 0.044 0.000 0.670 135 A CB -0.778 18.233 19.000 0.019 0.000 0.817 135 A HN 0.772 nan 8.150 nan 0.000 0.475 136 Q N -1.198 118.600 119.800 -0.002 0.000 1.941 136 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 136 Q C 1.804 177.782 176.000 -0.037 0.000 0.982 136 Q CA 2.271 58.024 55.803 -0.083 0.000 0.839 136 Q CB -0.735 27.859 28.738 -0.241 0.000 0.904 136 Q HN 0.632 nan 8.270 nan 0.000 0.427 137 Y N 0.938 121.270 120.300 0.053 0.000 2.102 137 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 137 Y C 2.327 178.223 175.900 -0.006 0.000 1.178 137 Y CA 1.859 59.975 58.100 0.025 0.000 1.146 137 Y CB -0.747 37.725 38.460 0.020 0.000 0.968 137 Y HN 0.204 nan 8.280 nan 0.000 0.504 138 K N 1.178 121.677 120.400 0.166 0.000 2.044 138 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 138 K C 1.796 178.425 176.600 0.049 0.000 1.049 138 K CA 2.034 58.370 56.287 0.081 0.000 0.927 138 K CB -0.368 32.168 32.500 0.059 0.000 0.713 138 K HN 0.235 nan 8.250 nan 0.000 0.443 139 K N -0.425 119.999 120.400 0.039 0.000 2.525 139 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 139 K C 0.161 176.771 176.600 0.016 0.000 1.029 139 K CA 0.803 57.102 56.287 0.019 0.000 1.029 139 K CB 0.151 32.656 32.500 0.009 0.000 0.814 139 K HN 0.146 nan 8.250 nan 0.000 0.503 140 D N -1.282 119.135 120.400 0.028 0.000 2.407 140 D HA 0.150 4.790 4.640 -0.000 0.000 0.208 140 D C 0.677 176.967 176.300 -0.018 0.000 1.083 140 D CA 0.747 54.755 54.000 0.013 0.000 0.844 140 D CB 1.299 42.121 40.800 0.037 0.000 0.967 140 D HN 0.335 nan 8.370 nan 0.000 0.506 141 G N -0.333 108.465 108.800 -0.004 0.000 2.273 141 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.162 141 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.162 141 G C 0.009 174.894 174.900 -0.025 0.000 1.006 141 G CA -0.056 45.029 45.100 -0.024 0.000 0.704 141 G HN 0.156 nan 8.290 nan 0.000 0.487 142 V N 1.131 121.041 119.914 -0.007 0.000 2.509 142 V HA 0.578 4.698 4.120 -0.000 0.000 0.284 142 V C 0.389 176.478 176.094 -0.008 0.000 1.047 142 V CA -0.134 62.138 62.300 -0.046 0.000 0.952 142 V CB 1.752 33.535 31.823 -0.067 0.000 0.988 142 V HN 0.143 nan 8.190 nan 0.000 0.469 143 D N 1.915 122.321 120.400 0.011 0.000 2.489 143 D HA 0.179 4.819 4.640 -0.000 0.000 0.231 143 D C -0.054 176.330 176.300 0.141 0.000 1.114 143 D CA 0.555 54.601 54.000 0.077 0.000 0.842 143 D CB 1.133 41.994 40.800 0.102 0.000 1.133 143 D HN 0.543 nan 8.370 nan 0.000 0.506 144 F N 0.125 120.077 119.950 0.004 0.000 2.576 144 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 144 F C -0.286 175.527 175.800 0.022 0.000 1.078 144 F CA -0.903 57.104 58.000 0.012 0.000 0.921 144 F CB 1.844 40.846 39.000 0.003 0.000 1.232 144 F HN -0.184 nan 8.300 nan 0.000 0.459 145 G N 2.338 111.123 108.800 -0.025 0.000 2.658 145 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 145 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 145 G C -2.254 172.757 174.900 0.185 0.000 1.320 145 G CA -1.185 43.860 45.100 -0.093 0.000 0.933 145 G HN 0.928 nan 8.290 nan 0.000 0.476 146 K N -0.816 119.663 120.400 0.131 0.000 2.245 146 K HA 0.622 4.942 4.320 -0.000 0.000 0.234 146 K C -1.681 174.957 176.600 0.064 0.000 1.021 146 K CA -1.047 55.337 56.287 0.163 0.000 0.898 146 K CB 2.342 34.884 32.500 0.069 0.000 1.163 146 K HN 0.574 nan 8.250 nan 0.000 0.459 147 W N 2.863 123.934 121.300 -0.381 0.000 4.520 147 W HA 0.152 4.812 4.660 -0.000 0.000 0.250 147 W C -2.158 174.126 176.519 -0.392 0.000 1.336 147 W CA -0.401 56.541 57.345 -0.672 0.000 1.372 147 W CB 0.825 29.124 29.460 -1.935 0.000 1.115 147 W HN 0.748 nan 8.180 nan 0.000 0.517 148 R N 7.456 127.674 120.500 -0.470 0.000 2.538 148 R HA 0.554 4.894 4.340 -0.000 0.000 0.292 148 R C -2.714 173.416 176.300 -0.284 0.000 1.008 148 R CA -1.185 54.758 56.100 -0.261 0.000 0.896 148 R CB 3.326 33.531 30.300 -0.159 0.000 1.187 148 R HN 0.105 nan 8.270 nan 0.000 0.440 149 P HA 0.259 nan 4.420 nan 0.000 0.284 149 P C -0.869 176.379 177.300 -0.087 0.000 1.292 149 P CA -0.528 62.511 63.100 -0.102 0.000 0.800 149 P CB 1.342 33.027 31.700 -0.026 0.000 1.188 150 V N 0.798 120.671 119.914 -0.070 0.000 2.658 150 V HA 0.119 4.239 4.120 -0.000 0.000 0.259 150 V C -0.399 175.665 176.094 -0.050 0.000 0.933 150 V CA -0.340 61.924 62.300 -0.060 0.000 0.871 150 V CB 0.709 32.491 31.823 -0.068 0.000 1.062 150 V HN 0.261 nan 8.190 nan 0.000 0.479 151 L N 5.005 126.200 121.223 -0.046 0.000 2.334 151 L HA 0.528 4.867 4.340 -0.000 0.000 0.286 151 L C 1.083 177.914 176.870 -0.064 0.000 1.108 151 L CA 0.015 54.824 54.840 -0.051 0.000 0.875 151 L CB -0.065 41.965 42.059 -0.047 0.000 1.246 151 L HN 0.564 nan 8.230 nan 0.000 0.439 152 R N 3.153 123.612 120.500 -0.068 0.000 2.652 152 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 152 R C -0.370 175.851 176.300 -0.132 0.000 1.129 152 R CA -0.638 55.413 56.100 -0.082 0.000 1.200 152 R CB 0.971 31.234 30.300 -0.063 0.000 1.146 152 R HN 0.389 nan 8.270 nan 0.000 0.581 153 I N 0.897 121.356 120.570 -0.184 0.000 2.460 153 I HA 0.406 4.576 4.170 -0.000 0.000 0.277 153 I C -0.378 175.610 176.117 -0.216 0.000 1.057 153 I CA -0.266 60.854 61.300 -0.300 0.000 1.179 153 I CB 1.185 38.766 38.000 -0.698 0.000 1.329 153 I HN 0.840 nan 8.210 nan 0.000 0.478 154 A N 4.126 126.861 122.820 -0.142 0.000 2.765 154 A HA 0.407 4.727 4.320 -0.000 0.000 0.305 154 A C -1.167 176.383 177.584 -0.057 0.000 1.229 154 A CA -0.610 51.376 52.037 -0.086 0.000 0.653 154 A CB 0.652 19.619 19.000 -0.056 0.000 1.375 154 A HN 0.474 nan 8.150 nan 0.000 0.540 155 D N 0.641 121.022 120.400 -0.031 0.000 2.402 155 D HA 0.314 4.954 4.640 -0.000 0.000 0.268 155 D C 0.239 176.529 176.300 -0.016 0.000 1.294 155 D CA 1.462 55.453 54.000 -0.014 0.000 0.945 155 D CB -0.366 40.430 40.800 -0.007 0.000 1.112 155 D HN 0.484 nan 8.370 nan 0.000 0.517 156 Q N 0.931 120.723 119.800 -0.012 0.000 2.452 156 Q HA -0.227 4.112 4.340 -0.000 0.000 0.248 156 Q C -0.857 175.127 176.000 -0.026 0.000 0.874 156 Q CA 0.697 56.492 55.803 -0.013 0.000 1.208 156 Q CB -2.006 26.728 28.738 -0.007 0.000 1.569 156 Q HN 0.467 nan 8.270 nan 0.000 0.579 157 C N -0.081 119.195 119.300 -0.040 0.000 2.397 157 C HA 0.496 4.956 4.460 -0.000 0.000 0.325 157 C C -1.824 173.117 174.990 -0.080 0.000 1.201 157 C CA -1.580 57.407 59.018 -0.053 0.000 1.377 157 C CB 1.317 29.027 27.740 -0.050 0.000 2.038 157 C HN 0.169 nan 8.230 nan 0.000 0.457 158 P HA 0.253 nan 4.420 nan 0.000 0.285 158 P C -0.361 176.912 177.300 -0.046 0.000 1.282 158 P CA 0.168 63.231 63.100 -0.062 0.000 0.778 158 P CB 0.461 32.119 31.700 -0.069 0.000 1.222 159 S N -3.120 112.560 115.700 -0.034 0.000 2.596 159 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 159 S C 0.838 175.428 174.600 -0.015 0.000 1.155 159 S CA -0.412 57.775 58.200 -0.022 0.000 0.827 159 S CB 0.852 64.043 63.200 -0.015 0.000 1.130 159 S HN 0.181 nan 8.310 nan 0.000 0.467 160 S N 0.833 116.528 115.700 -0.007 0.000 2.365 160 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 160 S C 1.876 176.478 174.600 0.003 0.000 1.037 160 S CA 1.742 59.942 58.200 0.000 0.000 1.060 160 S CB -0.955 62.249 63.200 0.006 0.000 0.974 160 S HN 0.838 nan 8.310 nan 0.000 0.427 161 L N 2.051 123.277 121.223 0.005 0.000 2.043 161 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 161 L C 2.313 179.187 176.870 0.006 0.000 1.075 161 L CA 2.022 56.867 54.840 0.008 0.000 0.752 161 L CB -1.192 40.871 42.059 0.007 0.000 0.891 161 L HN 0.267 nan 8.230 nan 0.000 0.432 162 A N -0.062 122.757 122.820 -0.002 0.000 1.841 162 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 162 A C 2.233 179.815 177.584 -0.004 0.000 1.199 162 A CA 2.256 54.289 52.037 -0.006 0.000 0.621 162 A CB -0.967 18.023 19.000 -0.018 0.000 0.835 162 A HN 0.507 nan 8.150 nan 0.000 0.445 163 I N 0.329 120.894 120.570 -0.009 0.000 2.045 163 I HA -0.394 3.776 4.170 -0.000 0.000 0.233 163 I C 2.956 179.076 176.117 0.005 0.000 1.048 163 I CA 2.120 63.415 61.300 -0.007 0.000 1.313 163 I CB -0.851 37.141 38.000 -0.014 0.000 1.043 163 I HN 0.666 nan 8.210 nan 0.000 0.393 164 Q N 0.738 120.545 119.800 0.012 0.000 2.248 164 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 164 Q C 1.819 177.839 176.000 0.033 0.000 0.984 164 Q CA 1.827 57.644 55.803 0.024 0.000 0.875 164 Q CB -0.308 28.447 28.738 0.028 0.000 0.910 164 Q HN 0.428 nan 8.270 nan 0.000 0.433 165 E N 1.511 121.729 120.200 0.030 0.000 2.001 165 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 165 E C 1.790 178.420 176.600 0.050 0.000 0.994 165 E CA 1.368 57.793 56.400 0.042 0.000 0.815 165 E CB -0.377 29.343 29.700 0.034 0.000 0.770 165 E HN 0.392 nan 8.360 nan 0.000 0.453 166 N N 0.419 119.143 118.700 0.040 0.000 2.091 166 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 166 N C 1.586 177.125 175.510 0.048 0.000 1.021 166 N CA 1.598 54.679 53.050 0.051 0.000 0.862 166 N CB -0.415 38.084 38.487 0.021 0.000 1.018 166 N HN 0.257 nan 8.380 nan 0.000 0.429 167 A N 2.115 124.944 122.820 0.016 0.000 1.834 167 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 167 A C 1.884 179.446 177.584 -0.037 0.000 1.203 167 A CA 1.489 53.517 52.037 -0.016 0.000 0.621 167 A CB -0.875 18.117 19.000 -0.014 0.000 0.841 167 A HN 0.348 nan 8.150 nan 0.000 0.446 168 N N 0.346 119.049 118.700 0.004 0.000 2.503 168 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 168 N C 1.705 177.193 175.510 -0.037 0.000 1.048 168 N CA 1.158 54.220 53.050 0.020 0.000 0.905 168 N CB -0.305 38.275 38.487 0.155 0.000 0.951 168 N HN 0.564 nan 8.380 nan 0.000 0.446 169 A N 1.480 124.311 122.820 0.018 0.000 1.826 169 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 169 A C 2.222 179.801 177.584 -0.008 0.000 1.212 169 A CA 0.542 52.623 52.037 0.073 0.000 0.605 169 A CB -0.874 18.249 19.000 0.205 0.000 0.861 169 A HN 0.161 nan 8.150 nan 0.000 0.447 170 L N -0.211 121.050 121.223 0.065 0.000 2.450 170 L HA -0.241 4.099 4.340 -0.000 0.000 0.225 170 L C 2.759 179.576 176.870 -0.088 0.000 1.145 170 L CA 0.754 55.639 54.840 0.075 0.000 0.801 170 L CB -0.405 41.712 42.059 0.097 0.000 0.924 170 L HN 0.503 nan 8.230 nan 0.000 0.447 171 A N -0.434 122.220 122.820 -0.275 0.000 1.935 171 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 171 A C 2.452 179.719 177.584 -0.528 0.000 1.178 171 A CA 0.881 52.587 52.037 -0.551 0.000 0.640 171 A CB -0.248 18.102 19.000 -1.083 0.000 0.825 171 A HN 0.290 nan 8.150 nan 0.000 0.447 172 R N -1.614 118.666 120.500 -0.367 0.000 2.055 172 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 172 R C 2.184 178.326 176.300 -0.262 0.000 1.135 172 R CA 1.504 57.520 56.100 -0.140 0.000 0.959 172 R CB -0.572 29.724 30.300 -0.007 0.000 0.854 172 R HN 0.628 nan 8.270 nan 0.000 0.431 173 Y N 0.803 120.794 120.300 -0.514 0.000 2.062 173 Y HA -0.348 4.202 4.550 -0.000 0.000 0.276 173 Y C 1.910 177.552 175.900 -0.430 0.000 1.189 173 Y CA 1.746 59.395 58.100 -0.752 0.000 1.130 173 Y CB -0.847 36.616 38.460 -1.662 0.000 0.959 173 Y HN 0.127 nan 8.280 nan 0.000 0.499 174 A N 0.727 122.835 122.820 -1.187 0.000 1.858 174 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 174 A C 2.512 179.804 177.584 -0.487 0.000 1.190 174 A CA 2.777 54.222 52.037 -0.986 0.000 0.617 174 A CB -1.586 17.086 19.000 -0.546 0.000 0.827 174 A HN 0.778 nan 8.150 nan 0.000 0.443 175 S N -0.032 115.481 115.700 -0.311 0.000 2.420 175 S HA -0.182 4.288 4.470 -0.000 0.000 0.237 175 S C 1.830 176.327 174.600 -0.172 0.000 1.023 175 S CA 1.553 59.652 58.200 -0.168 0.000 0.991 175 S CB -0.747 62.411 63.200 -0.069 0.000 0.792 175 S HN 0.488 nan 8.310 nan 0.000 0.488 176 I N 1.069 121.501 120.570 -0.231 0.000 2.162 176 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 176 I C 2.630 178.649 176.117 -0.163 0.000 1.076 176 I CA 1.115 62.313 61.300 -0.171 0.000 1.353 176 I CB -0.617 37.282 38.000 -0.168 0.000 1.063 176 I HN 0.402 nan 8.210 nan 0.000 0.408 177 C N 0.746 119.895 119.300 -0.251 0.000 2.363 177 C HA -0.267 4.193 4.460 -0.000 0.000 0.274 177 C C 2.756 177.681 174.990 -0.109 0.000 1.183 177 C CA 1.079 59.989 59.018 -0.180 0.000 1.771 177 C CB -1.529 26.039 27.740 -0.286 0.000 2.059 177 C HN 0.545 nan 8.230 nan 0.000 0.455 178 Q N 0.000 119.726 119.800 -0.124 0.000 2.248 178 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 178 Q C 2.189 178.145 176.000 -0.073 0.000 0.984 178 Q CA 1.190 56.947 55.803 -0.077 0.000 0.875 178 Q CB -0.416 28.278 28.738 -0.072 0.000 0.910 178 Q HN 0.732 nan 8.270 nan 0.000 0.433 179 Q N 0.658 120.412 119.800 -0.076 0.000 2.123 179 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 179 Q C 0.717 176.693 176.000 -0.040 0.000 0.966 179 Q CA 0.767 56.534 55.803 -0.060 0.000 0.845 179 Q CB 0.015 28.720 28.738 -0.056 0.000 0.907 179 Q HN 0.480 nan 8.270 nan 0.000 0.439 180 N N 0.565 119.246 118.700 -0.031 0.000 2.758 180 N HA 0.122 4.861 4.740 -0.000 0.000 0.293 180 N C 0.408 175.917 175.510 -0.001 0.000 1.273 180 N CA 0.447 53.493 53.050 -0.007 0.000 1.022 180 N CB 0.486 38.982 38.487 0.016 0.000 1.334 180 N HN 0.227 nan 8.380 nan 0.000 0.519 181 G N 0.656 109.448 108.800 -0.014 0.000 2.453 181 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.313 181 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.313 181 G C 0.073 174.983 174.900 0.017 0.000 0.948 181 G CA 0.642 45.739 45.100 -0.005 0.000 0.846 181 G HN 0.348 nan 8.290 nan 0.000 0.512 182 L N -0.812 120.419 121.223 0.013 0.000 2.344 182 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 182 L C 0.456 177.351 176.870 0.041 0.000 1.035 182 L CA -0.693 54.168 54.840 0.035 0.000 0.807 182 L CB 2.111 44.185 42.059 0.025 0.000 1.237 182 L HN -0.053 nan 8.230 nan 0.000 0.442 183 V N 4.360 124.337 119.914 0.106 0.000 2.481 183 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 183 V C -2.197 173.975 176.094 0.129 0.000 1.042 183 V CA -1.354 61.015 62.300 0.115 0.000 0.928 183 V CB 1.752 33.670 31.823 0.159 0.000 0.986 183 V HN 0.642 nan 8.190 nan 0.000 0.462 184 P HA 0.381 nan 4.420 nan 0.000 0.301 184 P C -0.659 176.771 177.300 0.216 0.000 1.338 184 P CA -0.376 62.769 63.100 0.075 0.000 0.834 184 P CB 1.697 33.191 31.700 -0.344 0.000 0.967 185 I N 4.487 125.275 120.570 0.362 0.000 2.316 185 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 185 I C -0.478 175.783 176.117 0.240 0.000 1.107 185 I CA -0.978 60.470 61.300 0.248 0.000 1.219 185 I CB 0.508 38.654 38.000 0.243 0.000 1.455 185 I HN -0.051 nan 8.210 nan 0.000 0.498 186 V N 7.061 127.092 119.914 0.195 0.000 2.486 186 V HA -0.096 4.024 4.120 -0.000 0.000 0.290 186 V C 0.992 177.122 176.094 0.060 0.000 0.991 186 V CA 0.616 62.996 62.300 0.134 0.000 1.142 186 V CB -0.049 31.761 31.823 -0.023 0.000 0.926 186 V HN 0.758 nan 8.190 nan 0.000 0.472 187 E N 8.158 128.393 120.200 0.057 0.000 2.989 187 E HA 0.216 4.566 4.350 -0.000 0.000 0.224 187 E C -2.169 174.427 176.600 -0.006 0.000 1.175 187 E CA -1.910 54.499 56.400 0.015 0.000 1.300 187 E CB 0.794 30.499 29.700 0.009 0.000 1.422 187 E HN 0.553 nan 8.360 nan 0.000 0.439 188 P HA -0.050 nan 4.420 nan 0.000 0.238 188 P C -0.360 176.933 177.300 -0.012 0.000 1.679 188 P CA 0.266 63.355 63.100 -0.019 0.000 1.080 188 P CB -0.488 31.194 31.700 -0.030 0.000 1.961 189 E N 1.432 121.624 120.200 -0.013 0.000 2.376 189 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 189 E C -0.734 175.862 176.600 -0.008 0.000 1.009 189 E CA -0.458 55.941 56.400 -0.002 0.000 0.902 189 E CB 0.648 30.346 29.700 -0.004 0.000 0.972 189 E HN 0.033 nan 8.360 nan 0.000 0.439 190 V N 6.631 126.549 119.914 0.006 0.000 2.311 190 V HA 0.136 4.256 4.120 -0.000 0.000 0.275 190 V C 0.067 176.168 176.094 0.011 0.000 1.022 190 V CA -0.772 61.524 62.300 -0.005 0.000 0.830 190 V CB 0.716 32.540 31.823 0.002 0.000 1.012 190 V HN 0.696 nan 8.190 nan 0.000 0.452 191 I N 9.718 130.284 120.570 -0.007 0.000 2.826 191 I HA 0.092 4.261 4.170 -0.000 0.000 0.295 191 I C -1.048 175.105 176.117 0.061 0.000 1.213 191 I CA -1.240 60.066 61.300 0.010 0.000 1.436 191 I CB 0.192 38.185 38.000 -0.010 0.000 1.348 191 I HN 0.505 nan 8.210 nan 0.000 0.570 196 H N -0.377 118.647 119.070 -0.076 0.000 2.472 196 H HA 0.619 5.175 4.556 -0.000 0.000 0.335 196 H C -0.123 175.234 175.328 0.048 0.000 1.136 196 H CA -0.568 55.432 56.048 -0.080 0.000 1.264 196 H CB 0.972 30.547 29.762 -0.311 0.000 1.486 196 H HN 0.087 nan 8.280 nan 0.000 0.517 197 D N 1.121 121.606 120.400 0.141 0.000 2.388 197 D HA 0.063 4.703 4.640 -0.000 0.000 0.254 197 D C 1.447 177.811 176.300 0.105 0.000 1.111 197 D CA -0.853 53.233 54.000 0.144 0.000 0.993 197 D CB 1.266 42.204 40.800 0.230 0.000 1.118 197 D HN 0.338 nan 8.370 nan 0.000 0.502 198 L N 0.436 121.639 121.223 -0.034 0.000 2.012 198 L HA -0.328 4.012 4.340 -0.000 0.000 0.236 198 L C 2.012 178.878 176.870 -0.006 0.000 1.099 198 L CA 2.309 56.989 54.840 -0.266 0.000 0.821 198 L CB -1.090 40.524 42.059 -0.742 0.000 0.918 198 L HN 0.609 nan 8.230 nan 0.000 0.445 199 E N -1.349 118.885 120.200 0.057 0.000 2.108 199 E HA -0.303 4.047 4.350 -0.000 0.000 0.203 199 E C 2.226 178.941 176.600 0.191 0.000 1.022 199 E CA 1.737 58.201 56.400 0.107 0.000 0.823 199 E CB -0.549 29.211 29.700 0.100 0.000 0.744 199 E HN 0.592 nan 8.360 nan 0.000 0.456 200 H N 0.041 119.202 119.070 0.151 0.000 2.265 200 H HA -0.159 4.397 4.556 -0.000 0.000 0.295 200 H C 2.256 177.691 175.328 0.178 0.000 1.084 200 H CA 1.749 57.913 56.048 0.192 0.000 1.261 200 H CB -0.842 29.045 29.762 0.208 0.000 1.360 200 H HN 0.383 nan 8.280 nan 0.000 0.487 201 C N 1.351 120.922 119.300 0.452 0.000 2.410 201 C HA -0.109 4.351 4.460 -0.000 0.000 0.281 201 C C 2.891 178.001 174.990 0.200 0.000 1.318 201 C CA 1.576 60.785 59.018 0.317 0.000 1.776 201 C CB -1.163 26.793 27.740 0.360 0.000 1.942 201 C HN 0.660 nan 8.230 nan 0.000 0.508 202 Q N -1.201 118.711 119.800 0.187 0.000 2.046 202 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 202 Q C 2.130 178.251 176.000 0.203 0.000 0.975 202 Q CA 1.944 57.839 55.803 0.153 0.000 0.836 202 Q CB -0.582 28.226 28.738 0.117 0.000 0.896 202 Q HN 0.904 nan 8.270 nan 0.000 0.428 203 Y N 0.320 120.655 120.300 0.059 0.000 2.128 203 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 203 Y C 2.039 177.966 175.900 0.045 0.000 1.154 203 Y CA 1.227 59.343 58.100 0.027 0.000 1.149 203 Y CB 0.026 38.468 38.460 -0.031 0.000 0.976 203 Y HN -0.015 nan 8.280 nan 0.000 0.505 204 V N 0.376 120.302 119.914 0.020 0.000 2.220 204 V HA -0.367 3.753 4.120 -0.000 0.000 0.246 204 V C 2.295 178.383 176.094 -0.010 0.000 1.049 204 V CA 2.528 64.767 62.300 -0.102 0.000 1.003 204 V CB -1.340 30.454 31.823 -0.048 0.000 0.634 204 V HN 0.485 nan 8.190 nan 0.000 0.444 205 T N -0.216 114.367 114.554 0.048 0.000 2.685 205 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 205 T C 1.776 176.515 174.700 0.063 0.000 1.034 205 T CA 2.136 64.269 62.100 0.056 0.000 1.149 205 T CB -0.358 68.559 68.868 0.082 0.000 0.860 205 T HN 0.640 nan 8.240 nan 0.000 0.449 206 E N 0.553 120.809 120.200 0.093 0.000 2.047 206 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 206 E C 2.343 178.996 176.600 0.087 0.000 0.987 206 E CA 0.966 57.424 56.400 0.097 0.000 0.799 206 E CB -0.123 29.654 29.700 0.129 0.000 0.752 206 E HN 0.429 nan 8.360 nan 0.000 0.449 207 K N 1.097 121.551 120.400 0.090 0.000 2.009 207 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 207 K C 2.180 178.799 176.600 0.031 0.000 1.049 207 K CA 1.565 57.888 56.287 0.061 0.000 0.929 207 K CB -0.125 32.376 32.500 0.001 0.000 0.714 207 K HN -0.042 nan 8.250 nan 0.000 0.440 208 V N 2.001 121.919 119.914 0.007 0.000 2.231 208 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 208 V C 2.506 178.613 176.094 0.022 0.000 1.058 208 V CA 2.078 64.378 62.300 0.001 0.000 1.022 208 V CB -0.601 31.216 31.823 -0.009 0.000 0.640 208 V HN 0.349 nan 8.190 nan 0.000 0.445 209 L N -0.006 121.245 121.223 0.047 0.000 1.990 209 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 209 L C 2.709 179.662 176.870 0.139 0.000 1.072 209 L CA 1.908 56.808 54.840 0.100 0.000 0.755 209 L CB -0.723 41.398 42.059 0.105 0.000 0.889 209 L HN 0.394 nan 8.230 nan 0.000 0.432 210 A N -0.654 122.227 122.820 0.101 0.000 1.978 210 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 210 A C 2.390 180.023 177.584 0.083 0.000 1.170 210 A CA 1.865 53.960 52.037 0.097 0.000 0.636 210 A CB -0.663 18.380 19.000 0.071 0.000 0.810 210 A HN 0.499 nan 8.150 nan 0.000 0.448 211 A N -0.611 122.241 122.820 0.054 0.000 1.855 211 A HA 0.109 4.429 4.320 -0.000 0.000 0.213 211 A C 2.182 179.771 177.584 0.008 0.000 1.195 211 A CA 1.426 53.482 52.037 0.032 0.000 0.610 211 A CB -1.017 17.993 19.000 0.017 0.000 0.837 211 A HN 0.389 nan 8.150 nan 0.000 0.444 212 V N -1.115 118.783 119.914 -0.027 0.000 2.250 212 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 212 V C 2.416 178.370 176.094 -0.233 0.000 1.060 212 V CA 2.416 64.632 62.300 -0.139 0.000 1.030 212 V CB -1.220 30.486 31.823 -0.195 0.000 0.643 212 V HN 0.649 nan 8.190 nan 0.000 0.445 213 Y N 0.210 120.497 120.300 -0.022 0.000 2.373 213 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 213 Y C 2.387 178.286 175.900 -0.001 0.000 1.129 213 Y CA 1.741 59.827 58.100 -0.023 0.000 1.226 213 Y CB -0.327 38.112 38.460 -0.035 0.000 1.000 213 Y HN 0.214 nan 8.280 nan 0.000 0.549 214 K N 0.698 121.158 120.400 0.100 0.000 2.001 214 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 214 K C 2.265 178.904 176.600 0.065 0.000 1.048 214 K CA 1.473 57.808 56.287 0.081 0.000 0.932 214 K CB -0.707 31.832 32.500 0.065 0.000 0.715 214 K HN 0.103 nan 8.250 nan 0.000 0.437 215 A N 0.928 123.767 122.820 0.032 0.000 1.896 215 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 215 A C 2.270 179.872 177.584 0.028 0.000 1.206 215 A CA 2.236 54.294 52.037 0.035 0.000 0.647 215 A CB -1.085 17.882 19.000 -0.055 0.000 0.828 215 A HN 0.358 nan 8.150 nan 0.000 0.455 216 L N -0.564 120.615 121.223 -0.073 0.000 2.079 216 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 216 L C 2.349 179.264 176.870 0.074 0.000 1.081 216 L CA 1.786 56.585 54.840 -0.068 0.000 0.752 216 L CB -0.552 41.429 42.059 -0.130 0.000 0.896 216 L HN 0.624 nan 8.230 nan 0.000 0.433 217 N N -0.746 118.012 118.700 0.097 0.000 2.453 217 N HA -0.180 4.559 4.740 -0.000 0.000 0.183 217 N C 1.376 176.954 175.510 0.114 0.000 1.041 217 N CA 0.979 54.097 53.050 0.113 0.000 0.900 217 N CB 0.075 38.616 38.487 0.091 0.000 0.961 217 N HN 0.286 nan 8.380 nan 0.000 0.443 218 D N -0.647 119.846 120.400 0.155 0.000 2.144 218 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 218 D C 0.927 177.311 176.300 0.139 0.000 0.970 218 D CA 0.939 55.015 54.000 0.127 0.000 0.853 218 D CB -0.571 40.310 40.800 0.134 0.000 1.007 218 D HN 0.566 nan 8.370 nan 0.000 0.469 219 H N -0.002 119.091 119.070 0.038 0.000 2.568 219 H HA -0.031 4.525 4.556 -0.000 0.000 0.275 219 H C -0.057 175.341 175.328 0.116 0.000 1.028 219 H CA 0.301 56.376 56.048 0.044 0.000 1.173 219 H CB -0.489 29.273 29.762 -0.000 0.000 1.335 219 H HN 0.448 nan 8.280 nan 0.000 0.614 220 H N -0.230 118.905 119.070 0.109 0.000 2.677 220 H HA -0.151 4.405 4.556 -0.000 0.000 0.321 220 H C -0.438 174.937 175.328 0.078 0.000 1.171 220 H CA -0.315 55.778 56.048 0.075 0.000 1.139 220 H CB -1.116 28.676 29.762 0.049 0.000 1.515 220 H HN 0.047 nan 8.280 nan 0.000 0.423 221 V N 1.225 121.245 119.914 0.177 0.000 3.319 221 V HA -0.113 4.007 4.120 -0.000 0.000 0.303 221 V C 0.577 176.750 176.094 0.131 0.000 1.094 221 V CA 0.562 62.908 62.300 0.078 0.000 1.106 221 V CB 0.594 32.428 31.823 0.019 0.000 1.099 221 V HN 0.429 nan 8.190 nan 0.000 0.476 222 Y N 1.965 122.243 120.300 -0.036 0.000 2.931 222 Y HA 0.400 4.950 4.550 -0.000 0.000 0.330 222 Y C 0.837 176.745 175.900 0.014 0.000 1.115 222 Y CA -0.541 57.548 58.100 -0.018 0.000 1.283 222 Y CB -0.139 38.288 38.460 -0.055 0.000 1.215 222 Y HN 0.552 nan 8.280 nan 0.000 0.534 223 L N 1.711 122.827 121.223 -0.179 0.000 2.064 223 L HA -0.330 4.010 4.340 -0.000 0.000 0.216 223 L C 1.712 178.396 176.870 -0.310 0.000 1.077 223 L CA 1.988 56.737 54.840 -0.152 0.000 0.766 223 L CB -0.063 41.967 42.059 -0.048 0.000 0.890 223 L HN 0.507 nan 8.230 nan 0.000 0.435 224 E N -0.348 119.442 120.200 -0.684 0.000 2.209 224 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 224 E C 1.617 177.991 176.600 -0.376 0.000 0.993 224 E CA 1.143 57.182 56.400 -0.601 0.000 0.819 224 E CB -0.258 28.974 29.700 -0.781 0.000 0.745 224 E HN 0.475 nan 8.360 nan 0.000 0.477 225 G N -0.259 108.325 108.800 -0.361 0.000 3.702 225 G HA2 0.147 4.107 3.960 -0.000 0.000 0.288 225 G HA3 0.147 4.107 3.960 -0.000 0.000 0.288 225 G C 0.008 174.938 174.900 0.050 0.000 1.193 225 G CA -0.204 44.968 45.100 0.121 0.000 0.952 225 G HN 0.016 nan 8.290 nan 0.000 0.544 226 T N -0.279 114.261 114.554 -0.024 0.000 2.762 226 T HA 0.788 5.138 4.350 -0.000 0.000 0.272 226 T C -0.834 173.864 174.700 -0.004 0.000 0.982 226 T CA -0.359 61.741 62.100 0.000 0.000 1.013 226 T CB 1.718 70.588 68.868 0.003 0.000 1.309 226 T HN -0.013 nan 8.240 nan 0.000 0.572 227 L N 0.799 122.028 121.223 0.010 0.000 2.775 227 L HA 0.616 4.955 4.340 -0.000 0.000 0.263 227 L C -2.041 174.827 176.870 -0.004 0.000 1.017 227 L CA -1.037 53.790 54.840 -0.023 0.000 0.891 227 L CB 2.384 44.412 42.059 -0.052 0.000 1.482 227 L HN 0.418 nan 8.230 nan 0.000 0.410 228 L N 1.954 123.143 121.223 -0.057 0.000 2.409 228 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 228 L C -0.840 175.954 176.870 -0.127 0.000 0.980 228 L CA -0.183 54.621 54.840 -0.059 0.000 0.826 228 L CB 1.571 43.598 42.059 -0.054 0.000 1.268 228 L HN 0.544 nan 8.230 nan 0.000 0.407 229 K N 7.045 127.401 120.400 -0.073 0.000 2.655 229 K HA 0.472 4.791 4.320 -0.000 0.000 0.213 229 K C -2.565 173.998 176.600 -0.062 0.000 1.126 229 K CA -1.691 54.555 56.287 -0.069 0.000 1.076 229 K CB 0.556 33.059 32.500 0.006 0.000 1.644 229 K HN 0.472 nan 8.250 nan 0.000 0.523 230 P HA 0.063 nan 4.420 nan 0.000 0.276 230 P C -1.220 176.101 177.300 0.035 0.000 1.252 230 P CA -0.448 62.606 63.100 -0.077 0.000 0.802 230 P CB 0.701 32.308 31.700 -0.155 0.000 1.035 231 N N 0.900 119.655 118.700 0.093 0.000 2.514 231 N HA 0.253 4.993 4.740 -0.000 0.000 0.277 231 N C 0.402 176.066 175.510 0.256 0.000 1.126 231 N CA -0.642 52.502 53.050 0.158 0.000 0.978 231 N CB 0.289 38.834 38.487 0.096 0.000 1.106 231 N HN 0.294 nan 8.380 nan 0.000 0.461 232 M N 1.416 121.203 119.600 0.311 0.000 2.250 232 M HA 0.040 4.519 4.480 -0.000 0.000 0.325 232 M C -0.511 175.865 176.300 0.127 0.000 1.084 232 M CA -0.341 55.106 55.300 0.245 0.000 1.161 232 M CB 0.753 33.370 32.600 0.027 0.000 1.481 232 M HN 0.411 nan 8.290 nan 0.000 0.449 233 V N 2.437 122.405 119.914 0.089 0.000 2.364 233 V HA 0.502 4.622 4.120 -0.000 0.000 0.272 233 V C 0.398 176.466 176.094 -0.043 0.000 1.036 233 V CA -0.267 62.060 62.300 0.046 0.000 0.880 233 V CB 0.383 32.245 31.823 0.064 0.000 0.991 233 V HN 1.093 nan 8.190 nan 0.000 0.460 234 T N 2.260 116.779 114.554 -0.058 0.000 2.627 234 T HA 0.836 5.186 4.350 -0.000 0.000 0.294 234 T C -0.269 174.335 174.700 -0.159 0.000 1.230 234 T CA -0.047 61.958 62.100 -0.158 0.000 1.084 234 T CB 1.585 70.393 68.868 -0.101 0.000 1.693 234 T HN 0.956 nan 8.240 nan 0.000 0.465 241 K N 3.328 123.653 120.400 -0.126 0.000 2.336 241 K HA 0.294 4.614 4.320 -0.000 0.000 0.290 241 K C -0.056 176.224 176.600 -0.532 0.000 1.067 241 K CA -0.371 55.735 56.287 -0.301 0.000 0.962 241 K CB 0.480 32.768 32.500 -0.353 0.000 1.008 241 K HN 0.194 nan 8.250 nan 0.000 0.467 242 K N 3.285 123.492 120.400 -0.321 0.000 2.511 242 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 242 K C -0.309 176.086 176.600 -0.342 0.000 1.008 242 K CA 0.782 56.934 56.287 -0.226 0.000 1.050 242 K CB 0.083 32.518 32.500 -0.109 0.000 0.889 242 K HN 0.360 nan 8.250 nan 0.000 0.484 243 Y N -0.384 119.911 120.300 -0.009 0.000 2.549 243 Y HA 0.255 4.805 4.550 -0.000 0.000 0.339 243 Y C 0.855 176.752 175.900 -0.005 0.000 1.053 243 Y CA -0.807 57.290 58.100 -0.005 0.000 1.105 243 Y CB 1.990 40.447 38.460 -0.005 0.000 1.258 243 Y HN 0.449 nan 8.280 nan 0.000 0.478 244 T N 2.182 116.837 114.554 0.169 0.000 2.823 244 T HA 0.283 4.632 4.350 -0.000 0.000 0.279 244 T C -2.043 172.699 174.700 0.070 0.000 0.998 244 T CA -2.408 59.746 62.100 0.091 0.000 0.994 244 T CB 1.059 69.965 68.868 0.065 0.000 0.960 244 T HN 0.332 nan 8.240 nan 0.000 0.448 245 P HA -0.183 nan 4.420 nan 0.000 0.221 245 P C 0.888 178.193 177.300 0.008 0.000 1.151 245 P CA 1.224 64.328 63.100 0.006 0.000 0.843 245 P CB 0.269 31.968 31.700 -0.001 0.000 0.778 246 E N -0.939 119.277 120.200 0.027 0.000 2.047 246 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 246 E C 2.133 178.750 176.600 0.027 0.000 0.987 246 E CA 1.286 57.701 56.400 0.026 0.000 0.799 246 E CB -0.655 29.064 29.700 0.033 0.000 0.752 246 E HN 0.442 nan 8.360 nan 0.000 0.449 247 Q N -0.110 119.717 119.800 0.045 0.000 2.008 247 Q HA -0.040 4.300 4.340 -0.000 0.000 0.196 247 Q C 2.291 178.291 176.000 -0.000 0.000 0.973 247 Q CA 1.345 57.176 55.803 0.046 0.000 0.826 247 Q CB -0.275 28.531 28.738 0.113 0.000 0.894 247 Q HN 0.095 nan 8.270 nan 0.000 0.439 248 V N 1.621 121.528 119.914 -0.012 0.000 2.428 248 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 248 V C 2.216 178.278 176.094 -0.053 0.000 1.080 248 V CA 2.038 64.299 62.300 -0.063 0.000 1.083 248 V CB -1.091 30.705 31.823 -0.046 0.000 0.665 248 V HN 0.457 nan 8.190 nan 0.000 0.461 249 A N -1.071 121.727 122.820 -0.036 0.000 1.878 249 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 249 A C 2.056 179.648 177.584 0.012 0.000 1.192 249 A CA 1.759 53.775 52.037 -0.036 0.000 0.619 249 A CB -0.464 18.514 19.000 -0.036 0.000 0.837 249 A HN 0.429 nan 8.150 nan 0.000 0.446 250 M N 0.894 120.504 119.600 0.017 0.000 2.605 250 M HA -0.154 4.326 4.480 -0.000 0.000 0.269 250 M C 2.192 178.524 176.300 0.054 0.000 1.064 250 M CA 2.259 57.578 55.300 0.032 0.000 1.078 250 M CB -1.217 31.400 32.600 0.029 0.000 1.234 250 M HN 0.418 nan 8.290 nan 0.000 0.483 251 A N -0.997 121.845 122.820 0.038 0.000 1.909 251 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 251 A C 2.250 179.888 177.584 0.090 0.000 1.223 251 A CA 3.316 55.382 52.037 0.050 0.000 0.658 251 A CB -1.842 17.156 19.000 -0.003 0.000 0.831 251 A HN 0.732 nan 8.150 nan 0.000 0.462 252 T N -0.364 114.240 114.554 0.084 0.000 2.635 252 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 252 T C 1.904 176.733 174.700 0.216 0.000 1.040 252 T CA 2.030 64.218 62.100 0.146 0.000 1.156 252 T CB -0.691 68.255 68.868 0.130 0.000 0.863 252 T HN 0.271 nan 8.240 nan 0.000 0.430 253 V N 1.936 121.978 119.914 0.215 0.000 2.270 253 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 253 V C 2.801 179.113 176.094 0.363 0.000 1.043 253 V CA 2.149 64.626 62.300 0.294 0.000 1.014 253 V CB -1.744 30.200 31.823 0.201 0.000 0.645 253 V HN 0.579 nan 8.190 nan 0.000 0.447 254 T N 1.076 115.806 114.554 0.293 0.000 2.649 254 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 254 T C 2.051 176.996 174.700 0.409 0.000 1.036 254 T CA 2.015 64.396 62.100 0.469 0.000 1.157 254 T CB -0.762 68.257 68.868 0.252 0.000 0.861 254 T HN 0.600 nan 8.240 nan 0.000 0.445 255 A N 1.881 124.841 122.820 0.233 0.000 1.841 255 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 255 A C 2.448 180.100 177.584 0.112 0.000 1.199 255 A CA 1.741 53.863 52.037 0.141 0.000 0.621 255 A CB -1.123 17.952 19.000 0.125 0.000 0.835 255 A HN 0.490 nan 8.150 nan 0.000 0.445 256 L N -0.324 120.979 121.223 0.134 0.000 1.990 256 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 256 L C 2.729 179.698 176.870 0.165 0.000 1.072 256 L CA 1.833 56.674 54.840 0.003 0.000 0.755 256 L CB -1.076 40.889 42.059 -0.156 0.000 0.889 256 L HN 0.801 nan 8.230 nan 0.000 0.432 257 H N 0.392 119.686 119.070 0.374 0.000 2.561 257 H HA -0.070 4.486 4.556 -0.000 0.000 0.278 257 H C 1.912 177.366 175.328 0.211 0.000 1.014 257 H CA 0.878 57.196 56.048 0.450 0.000 1.211 257 H CB -0.034 29.908 29.762 0.300 0.000 1.365 257 H HN 0.351 nan 8.280 nan 0.000 0.594 258 R N 0.157 120.489 120.500 -0.279 0.000 2.265 258 R HA 0.023 4.363 4.340 -0.000 0.000 0.194 258 R C 1.731 177.963 176.300 -0.113 0.000 0.931 258 R CA 1.134 57.042 56.100 -0.320 0.000 1.032 258 R CB 0.544 30.710 30.300 -0.223 0.000 0.980 258 R HN 0.566 nan 8.270 nan 0.000 0.497 259 T N -3.741 110.775 114.554 -0.064 0.000 3.176 259 T HA 0.153 4.503 4.350 -0.000 0.000 0.259 259 T C 0.576 175.173 174.700 -0.173 0.000 0.978 259 T CA -0.233 61.830 62.100 -0.061 0.000 1.050 259 T CB -0.024 68.835 68.868 -0.015 0.000 1.136 259 T HN -0.191 nan 8.240 nan 0.000 0.465 260 V N 5.022 124.745 119.914 -0.318 0.000 2.415 260 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 260 V C -2.207 173.680 176.094 -0.345 0.000 1.042 260 V CA -1.601 60.269 62.300 -0.717 0.000 1.000 260 V CB 0.130 31.356 31.823 -0.995 0.000 1.015 260 V HN 0.340 nan 8.190 nan 0.000 0.478 261 P HA -0.005 nan 4.420 nan 0.000 0.270 261 P C 0.553 177.955 177.300 0.170 0.000 1.216 261 P CA 0.218 63.292 63.100 -0.043 0.000 0.788 261 P CB 0.600 32.250 31.700 -0.083 0.000 0.883 262 A N 1.201 124.124 122.820 0.171 0.000 2.238 262 A HA 0.216 4.536 4.320 -0.000 0.000 0.208 262 A C 1.782 179.440 177.584 0.123 0.000 1.177 262 A CA 1.133 53.280 52.037 0.183 0.000 0.804 262 A CB -1.100 17.918 19.000 0.029 0.000 0.823 262 A HN 0.514 nan 8.150 nan 0.000 0.482 263 A N -0.677 122.181 122.820 0.063 0.000 2.081 263 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 263 A C 0.860 178.434 177.584 -0.017 0.000 1.158 263 A CA 0.302 52.337 52.037 -0.003 0.000 0.724 263 A CB -0.166 18.806 19.000 -0.046 0.000 0.826 263 A HN 0.223 nan 8.150 nan 0.000 0.463 264 V N 2.904 122.825 119.914 0.012 0.000 2.446 264 V HA 0.072 4.191 4.120 -0.000 0.000 0.276 264 V C -0.920 175.210 176.094 0.060 0.000 1.030 264 V CA -0.655 61.635 62.300 -0.018 0.000 1.033 264 V CB 1.139 32.888 31.823 -0.123 0.000 0.993 264 V HN 0.401 nan 8.190 nan 0.000 0.477 265 P HA 0.035 nan 4.420 nan 0.000 0.226 265 P C 0.572 177.906 177.300 0.058 0.000 1.153 265 P CA 0.976 64.100 63.100 0.041 0.000 0.777 265 P CB 0.550 32.248 31.700 -0.003 0.000 0.794 266 G N -0.620 108.191 108.800 0.019 0.000 2.677 266 G HA2 0.567 4.526 3.960 -0.000 0.000 0.291 266 G HA3 0.567 4.526 3.960 -0.000 0.000 0.291 266 G C -1.447 173.396 174.900 -0.096 0.000 1.435 266 G CA -0.509 44.589 45.100 -0.004 0.000 0.826 266 G HN -0.019 nan 8.290 nan 0.000 0.491 267 I N 1.068 121.564 120.570 -0.124 0.000 2.948 267 I HA 0.153 4.323 4.170 -0.000 0.000 0.308 267 I C -0.108 175.804 176.117 -0.341 0.000 1.478 267 I CA -0.502 60.612 61.300 -0.309 0.000 0.843 267 I CB 1.165 38.886 38.000 -0.465 0.000 2.100 267 I HN 0.360 nan 8.210 nan 0.000 0.625 268 C N 3.279 122.447 119.300 -0.220 0.000 2.996 268 C HA 0.092 4.552 4.460 -0.000 0.000 0.419 268 C C 1.091 176.043 174.990 -0.064 0.000 1.081 268 C CA -0.653 58.277 59.018 -0.147 0.000 1.160 268 C CB -2.656 24.965 27.740 -0.198 0.000 1.687 268 C HN 0.343 nan 8.230 nan 0.000 0.575 269 F N 1.807 121.795 119.950 0.063 0.000 2.711 269 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 269 F C 0.744 176.707 175.800 0.271 0.000 1.110 269 F CA 0.154 58.247 58.000 0.156 0.000 1.307 269 F CB 0.061 39.189 39.000 0.213 0.000 1.028 269 F HN 0.433 nan 8.300 nan 0.000 0.643 270 L N -1.287 120.216 121.223 0.466 0.000 2.362 270 L HA 0.599 4.938 4.340 -0.000 0.000 0.271 270 L C 0.494 177.494 176.870 0.216 0.000 1.002 270 L CA -0.378 54.674 54.840 0.354 0.000 0.818 270 L CB 1.691 43.859 42.059 0.182 0.000 1.298 270 L HN 0.537 nan 8.230 nan 0.000 0.420 271 S N 1.147 116.809 115.700 -0.064 0.000 2.439 271 S HA 0.147 4.617 4.470 -0.000 0.000 0.224 271 S C 1.351 175.857 174.600 -0.157 0.000 1.029 271 S CA 0.307 58.286 58.200 -0.369 0.000 0.946 271 S CB -1.033 61.646 63.200 -0.869 0.000 0.797 271 S HN 1.752 nan 8.310 nan 0.000 0.504 272 G N 1.307 110.062 108.800 -0.075 0.000 2.158 272 G HA2 0.159 4.119 3.960 -0.000 0.000 0.257 272 G HA3 0.159 4.119 3.960 -0.000 0.000 0.257 272 G C 1.004 175.873 174.900 -0.052 0.000 0.811 272 G CA 0.311 45.387 45.100 -0.040 0.000 1.178 272 G HN 1.799 nan 8.290 nan 0.000 0.389 273 G N -0.147 108.611 108.800 -0.070 0.000 2.238 273 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 273 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 273 G C 0.563 175.417 174.900 -0.076 0.000 0.996 273 G CA 0.284 45.349 45.100 -0.059 0.000 0.632 273 G HN 0.843 nan 8.290 nan 0.000 0.503 274 M N 2.598 122.128 119.600 -0.117 0.000 2.217 274 M HA 0.416 4.896 4.480 -0.000 0.000 0.354 274 M C 1.258 177.482 176.300 -0.125 0.000 1.225 274 M CA 0.187 55.412 55.300 -0.125 0.000 1.137 274 M CB 1.147 33.645 32.600 -0.170 0.000 1.576 274 M HN 0.527 nan 8.290 nan 0.000 0.461 275 S N 1.715 117.360 115.700 -0.091 0.000 2.562 275 S HA 0.061 4.531 4.470 -0.000 0.000 0.281 275 S C 0.760 175.301 174.600 -0.099 0.000 1.333 275 S CA -0.528 57.628 58.200 -0.074 0.000 1.052 275 S CB 0.606 63.776 63.200 -0.049 0.000 0.884 275 S HN 0.796 nan 8.310 nan 0.000 0.506 276 E N 1.084 121.236 120.200 -0.080 0.000 2.236 276 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 276 E C 1.582 178.110 176.600 -0.120 0.000 1.028 276 E CA 1.896 58.243 56.400 -0.088 0.000 0.827 276 E CB -0.140 29.538 29.700 -0.038 0.000 0.735 276 E HN 0.868 nan 8.360 nan 0.000 0.470 277 E N 0.640 120.778 120.200 -0.104 0.000 2.122 277 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 277 E C 1.412 177.904 176.600 -0.179 0.000 0.977 277 E CA 1.039 57.356 56.400 -0.138 0.000 0.820 277 E CB 0.144 29.787 29.700 -0.096 0.000 0.770 277 E HN 0.185 nan 8.360 nan 0.000 0.462 278 D N 0.054 120.370 120.400 -0.140 0.000 2.149 278 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 278 D C 1.702 177.909 176.300 -0.155 0.000 0.972 278 D CA 1.287 55.209 54.000 -0.131 0.000 0.835 278 D CB -0.309 40.433 40.800 -0.096 0.000 0.966 278 D HN 0.284 nan 8.370 nan 0.000 0.476 279 A N 0.519 123.228 122.820 -0.186 0.000 2.019 279 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 279 A C 2.287 179.813 177.584 -0.095 0.000 1.164 279 A CA 1.691 53.606 52.037 -0.202 0.000 0.644 279 A CB -0.570 18.165 19.000 -0.443 0.000 0.805 279 A HN 0.197 nan 8.150 nan 0.000 0.449 280 T N 0.057 114.480 114.554 -0.219 0.000 2.894 280 T HA 0.072 4.422 4.350 -0.000 0.000 0.258 280 T C 1.821 176.296 174.700 -0.375 0.000 1.043 280 T CA 1.041 62.898 62.100 -0.405 0.000 1.141 280 T CB -0.287 68.119 68.868 -0.771 0.000 0.873 280 T HN 0.352 nan 8.240 nan 0.000 0.449 281 L N 1.274 122.332 121.223 -0.274 0.000 1.994 281 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 281 L C 2.496 179.308 176.870 -0.097 0.000 1.071 281 L CA 1.273 56.033 54.840 -0.133 0.000 0.745 281 L CB -0.764 41.231 42.059 -0.106 0.000 0.892 281 L HN 0.192 nan 8.230 nan 0.000 0.431 282 N N 0.126 118.756 118.700 -0.115 0.000 2.084 282 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 282 N C 1.630 177.043 175.510 -0.161 0.000 1.030 282 N CA 1.067 54.042 53.050 -0.125 0.000 0.849 282 N CB -0.505 37.898 38.487 -0.140 0.000 1.012 282 N HN 0.124 nan 8.380 nan 0.000 0.423 283 L N 1.172 122.309 121.223 -0.142 0.000 2.046 283 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 283 L C 1.746 178.574 176.870 -0.071 0.000 1.077 283 L CA 1.673 56.438 54.840 -0.125 0.000 0.747 283 L CB -1.312 40.742 42.059 -0.009 0.000 0.896 283 L HN 0.159 nan 8.230 nan 0.000 0.432 284 N N -0.082 118.578 118.700 -0.067 0.000 2.013 284 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 284 N C 1.896 177.406 175.510 0.000 0.000 1.051 284 N CA 2.228 55.274 53.050 -0.006 0.000 0.851 284 N CB -0.497 38.011 38.487 0.035 0.000 1.044 284 N HN 0.473 nan 8.380 nan 0.000 0.422 285 A N 0.925 123.736 122.820 -0.015 0.000 1.881 285 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 285 A C 2.400 179.975 177.584 -0.014 0.000 1.215 285 A CA 2.066 54.097 52.037 -0.009 0.000 0.648 285 A CB -1.370 17.618 19.000 -0.020 0.000 0.832 285 A HN 0.502 nan 8.150 nan 0.000 0.455 286 I N -0.124 120.414 120.570 -0.052 0.000 2.236 286 I HA -0.324 3.846 4.170 -0.000 0.000 0.249 286 I C 1.974 178.115 176.117 0.039 0.000 1.102 286 I CA 1.555 62.835 61.300 -0.034 0.000 1.365 286 I CB -0.422 37.478 38.000 -0.166 0.000 1.051 286 I HN 0.386 nan 8.210 nan 0.000 0.420 287 N N 0.217 118.940 118.700 0.038 0.000 2.494 287 N HA 0.028 4.767 4.740 -0.000 0.000 0.182 287 N C 1.599 177.130 175.510 0.035 0.000 1.076 287 N CA 0.786 53.871 53.050 0.059 0.000 0.908 287 N CB 0.300 38.826 38.487 0.065 0.000 0.967 287 N HN 0.389 nan 8.380 nan 0.000 0.449 288 L N -0.345 120.893 121.223 0.024 0.000 2.590 288 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 288 L C 0.773 177.647 176.870 0.007 0.000 1.099 288 L CA -0.289 54.561 54.840 0.016 0.000 0.872 288 L CB 0.361 42.432 42.059 0.020 0.000 1.088 288 L HN 0.035 nan 8.230 nan 0.000 0.479 289 C N 3.434 122.740 119.300 0.009 0.000 2.596 289 C HA 0.077 4.537 4.460 -0.000 0.000 0.414 289 C C -1.054 173.924 174.990 -0.020 0.000 1.396 289 C CA -1.057 57.962 59.018 0.001 0.000 1.698 289 C CB 0.061 27.809 27.740 0.014 0.000 2.572 289 C HN 0.163 nan 8.230 nan 0.000 0.604 290 P HA 0.163 nan 4.420 nan 0.000 0.228 290 P C -0.500 176.750 177.300 -0.083 0.000 1.748 290 P CA 0.333 63.405 63.100 -0.046 0.000 0.909 290 P CB -0.283 31.398 31.700 -0.030 0.000 1.882 291 L N 1.164 122.315 121.223 -0.120 0.000 2.309 291 L HA 0.611 4.951 4.340 -0.000 0.000 0.261 291 L C -2.345 174.384 176.870 -0.234 0.000 1.021 291 L CA -2.663 52.038 54.840 -0.232 0.000 0.823 291 L CB 1.720 43.572 42.059 -0.345 0.000 1.366 291 L HN -0.131 nan 8.230 nan 0.000 0.423 292 P HA 0.272 nan 4.420 nan 0.000 0.271 292 P C -1.150 175.941 177.300 -0.348 0.000 1.218 292 P CA -0.127 62.830 63.100 -0.238 0.000 0.780 292 P CB 0.460 32.070 31.700 -0.150 0.000 0.901 293 K N 2.347 122.462 120.400 -0.476 0.000 3.088 293 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 293 K C -2.044 173.963 176.600 -0.988 0.000 1.176 293 K CA -0.852 54.903 56.287 -0.885 0.000 0.907 293 K CB 1.202 33.467 32.500 -0.391 0.000 1.139 293 K HN 0.336 nan 8.250 nan 0.000 0.597 294 P HA -0.137 nan 4.420 nan 0.000 0.240 294 P C -0.840 176.067 177.300 -0.655 0.000 1.186 294 P CA 0.593 63.233 63.100 -0.767 0.000 0.755 294 P CB -0.033 31.318 31.700 -0.582 0.000 0.870 295 W N -0.685 120.604 121.300 -0.018 0.000 2.998 295 W HA 0.388 5.048 4.660 -0.000 0.000 0.335 295 W C -0.333 176.178 176.519 -0.014 0.000 1.110 295 W CA -1.397 55.930 57.345 -0.030 0.000 1.230 295 W CB 0.610 30.035 29.460 -0.057 0.000 1.405 295 W HN -0.387 nan 8.180 nan 0.000 0.493 296 K N 3.355 123.885 120.400 0.218 0.000 2.404 296 K HA -0.010 4.310 4.320 -0.000 0.000 0.271 296 K C -0.185 176.532 176.600 0.195 0.000 1.130 296 K CA 0.425 56.799 56.287 0.145 0.000 1.181 296 K CB 0.304 32.843 32.500 0.066 0.000 0.840 296 K HN 0.466 nan 8.250 nan 0.000 0.483 297 L N 2.868 124.232 121.223 0.236 0.000 2.288 297 L HA 0.095 4.435 4.340 -0.000 0.000 0.283 297 L C 1.027 178.058 176.870 0.268 0.000 1.072 297 L CA -0.111 54.922 54.840 0.322 0.000 0.862 297 L CB 0.960 43.288 42.059 0.449 0.000 1.245 297 L HN 0.543 nan 8.230 nan 0.000 0.432 298 S N 2.537 118.336 115.700 0.165 0.000 2.505 298 S HA 0.739 5.209 4.470 -0.000 0.000 0.273 298 S C -0.677 174.022 174.600 0.164 0.000 1.123 298 S CA -0.442 57.804 58.200 0.076 0.000 1.006 298 S CB 0.840 63.918 63.200 -0.203 0.000 1.243 298 S HN 0.320 nan 8.310 nan 0.000 0.498 299 F N -0.510 119.337 119.950 -0.172 0.000 2.591 299 F HA 0.763 5.290 4.527 -0.000 0.000 0.309 299 F C -0.452 175.129 175.800 -0.366 0.000 1.098 299 F CA -0.799 56.910 58.000 -0.486 0.000 0.937 299 F CB 1.640 39.882 39.000 -1.264 0.000 1.250 299 F HN 0.271 nan 8.300 nan 0.000 0.447 300 S N 2.862 118.518 115.700 -0.072 0.000 2.112 300 S HA 0.448 4.918 4.470 -0.000 0.000 0.151 300 S C -1.349 173.493 174.600 0.404 0.000 1.723 300 S CA -0.304 57.932 58.200 0.059 0.000 1.263 300 S CB -0.358 62.874 63.200 0.053 0.000 1.194 300 S HN 0.655 nan 8.310 nan 0.000 0.419 301 Y N 0.348 120.815 120.300 0.278 0.000 2.403 301 Y HA 0.582 5.132 4.550 -0.000 0.000 0.323 301 Y C 1.411 177.417 175.900 0.177 0.000 1.226 301 Y CA -0.965 57.265 58.100 0.218 0.000 1.235 301 Y CB 1.727 40.316 38.460 0.215 0.000 1.248 301 Y HN 0.548 nan 8.280 nan 0.000 0.489 302 G N 1.069 110.041 108.800 0.288 0.000 2.451 302 G HA2 0.003 3.962 3.960 -0.000 0.000 0.188 302 G HA3 0.003 3.962 3.960 -0.000 0.000 0.188 302 G C 0.958 175.954 174.900 0.160 0.000 1.512 302 G CA -0.310 44.907 45.100 0.193 0.000 0.679 302 G HN 0.473 nan 8.290 nan 0.000 0.640 303 R N 1.733 122.288 120.500 0.092 0.000 2.105 303 R HA 0.119 4.459 4.340 -0.000 0.000 0.239 303 R C 2.486 178.815 176.300 0.048 0.000 1.135 303 R CA 1.554 57.689 56.100 0.059 0.000 0.967 303 R CB -1.071 29.233 30.300 0.006 0.000 0.861 303 R HN 0.344 nan 8.270 nan 0.000 0.442 304 A N 0.081 122.903 122.820 0.004 0.000 2.216 304 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 304 A C 1.753 179.396 177.584 0.097 0.000 1.160 304 A CA 0.914 52.936 52.037 -0.024 0.000 0.725 304 A CB -0.246 18.601 19.000 -0.256 0.000 0.784 304 A HN 0.267 nan 8.150 nan 0.000 0.472 305 L N -2.508 118.826 121.223 0.185 0.000 2.672 305 L HA 0.109 4.449 4.340 -0.000 0.000 0.236 305 L C 2.309 179.367 176.870 0.315 0.000 1.092 305 L CA 0.293 55.272 54.840 0.232 0.000 0.887 305 L CB 0.132 42.384 42.059 0.322 0.000 1.168 305 L HN 0.337 nan 8.230 nan 0.000 0.502 306 Q N -0.324 119.634 119.800 0.265 0.000 2.481 306 Q HA 0.163 4.503 4.340 -0.000 0.000 0.219 306 Q C 2.368 178.502 176.000 0.223 0.000 0.920 306 Q CA 0.725 56.716 55.803 0.315 0.000 0.915 306 Q CB 0.087 29.038 28.738 0.356 0.000 1.057 306 Q HN 0.365 nan 8.270 nan 0.000 0.581 307 A N 1.775 124.679 122.820 0.140 0.000 1.942 307 A HA -0.390 3.930 4.320 -0.000 0.000 0.227 307 A C 2.239 179.867 177.584 0.073 0.000 1.445 307 A CA 3.015 55.099 52.037 0.078 0.000 0.704 307 A CB -1.350 17.677 19.000 0.046 0.000 0.841 307 A HN 0.522 nan 8.150 nan 0.000 0.495 308 S N -0.575 115.181 115.700 0.094 0.000 2.362 308 S HA 0.204 4.674 4.470 -0.000 0.000 0.221 308 S C 2.195 176.868 174.600 0.121 0.000 1.032 308 S CA 1.500 59.754 58.200 0.090 0.000 0.973 308 S CB -0.929 62.323 63.200 0.086 0.000 0.849 308 S HN 1.292 nan 8.310 nan 0.000 0.465 309 A N 2.040 124.973 122.820 0.190 0.000 1.883 309 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 309 A C 2.280 179.984 177.584 0.199 0.000 1.186 309 A CA 1.727 53.910 52.037 0.245 0.000 0.624 309 A CB -1.053 18.166 19.000 0.364 0.000 0.822 309 A HN 0.510 nan 8.150 nan 0.000 0.444 310 L N -0.244 121.041 121.223 0.103 0.000 2.046 310 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 310 L C 2.642 179.465 176.870 -0.078 0.000 1.077 310 L CA 2.216 56.899 54.840 -0.262 0.000 0.747 310 L CB -0.811 41.010 42.059 -0.397 0.000 0.896 310 L HN 0.345 nan 8.230 nan 0.000 0.432 311 A N -0.997 121.814 122.820 -0.016 0.000 2.067 311 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 311 A C 2.296 179.889 177.584 0.014 0.000 1.158 311 A CA 1.340 53.368 52.037 -0.014 0.000 0.661 311 A CB -0.827 18.172 19.000 -0.000 0.000 0.801 311 A HN 0.529 nan 8.150 nan 0.000 0.452 312 A N -2.198 120.664 122.820 0.070 0.000 2.132 312 A HA 0.116 4.436 4.320 -0.000 0.000 0.213 312 A C 1.756 179.427 177.584 0.145 0.000 1.154 312 A CA 1.029 53.123 52.037 0.094 0.000 0.753 312 A CB -0.492 18.578 19.000 0.117 0.000 0.826 312 A HN 0.812 nan 8.150 nan 0.000 0.469 313 W N 0.280 121.543 121.300 -0.061 0.000 2.539 313 W HA 0.249 4.909 4.660 -0.000 0.000 0.299 313 W C 1.552 178.024 176.519 -0.079 0.000 1.165 313 W CA 1.411 58.719 57.345 -0.061 0.000 1.400 313 W CB -0.450 28.951 29.460 -0.098 0.000 1.123 313 W HN 0.568 nan 8.180 nan 0.000 0.533 314 G N 0.418 109.033 108.800 -0.308 0.000 2.269 314 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.277 314 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.277 314 G C 1.322 175.706 174.900 -0.860 0.000 1.008 314 G CA 1.410 46.220 45.100 -0.482 0.000 0.774 314 G HN 1.584 nan 8.290 nan 0.000 0.511 315 G N -1.092 106.562 108.800 -1.909 0.000 2.299 315 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 315 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 315 G C 0.485 174.835 174.900 -0.917 0.000 1.027 315 G CA 0.791 44.847 45.100 -1.740 0.000 0.619 315 G HN 1.181 nan 8.290 nan 0.000 0.513 316 K N 1.513 121.544 120.400 -0.616 0.000 2.237 316 K HA 0.551 4.871 4.320 -0.000 0.000 0.283 316 K C 1.521 178.148 176.600 0.044 0.000 1.080 316 K CA 0.219 56.388 56.287 -0.196 0.000 0.965 316 K CB 1.004 33.431 32.500 -0.122 0.000 1.098 316 K HN 0.478 nan 8.250 nan 0.000 0.434 317 A N 2.910 125.847 122.820 0.196 0.000 2.245 317 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 317 A C 2.002 179.708 177.584 0.202 0.000 1.171 317 A CA 1.787 54.021 52.037 0.329 0.000 0.688 317 A CB -0.366 18.783 19.000 0.249 0.000 0.781 317 A HN 0.780 nan 8.150 nan 0.000 0.479 318 A N -0.246 122.652 122.820 0.130 0.000 2.167 318 A HA 0.002 4.321 4.320 -0.000 0.000 0.214 318 A C 1.214 178.861 177.584 0.104 0.000 1.151 318 A CA 0.787 52.879 52.037 0.092 0.000 0.735 318 A CB -0.164 18.867 19.000 0.051 0.000 0.802 318 A HN 0.508 nan 8.150 nan 0.000 0.467 319 N N -0.197 118.593 118.700 0.150 0.000 2.321 319 N HA 0.045 4.785 4.740 -0.000 0.000 0.242 319 N C 0.994 176.628 175.510 0.207 0.000 1.141 319 N CA 0.035 53.179 53.050 0.156 0.000 0.864 319 N CB 0.492 39.061 38.487 0.136 0.000 1.100 319 N HN 0.597 nan 8.380 nan 0.000 0.510 320 K N 1.704 122.217 120.400 0.189 0.000 2.044 320 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 320 K C 1.602 178.265 176.600 0.105 0.000 1.049 320 K CA 1.425 57.796 56.287 0.139 0.000 0.927 320 K CB 0.173 32.734 32.500 0.102 0.000 0.713 320 K HN 0.197 nan 8.250 nan 0.000 0.443 321 E N -0.382 119.876 120.200 0.097 0.000 2.106 321 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 321 E C 1.787 178.446 176.600 0.098 0.000 0.984 321 E CA 0.903 57.355 56.400 0.086 0.000 0.806 321 E CB -0.100 29.643 29.700 0.072 0.000 0.750 321 E HN 0.451 nan 8.360 nan 0.000 0.458 322 A N 0.320 123.204 122.820 0.105 0.000 1.902 322 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 322 A C 2.360 180.023 177.584 0.132 0.000 1.181 322 A CA 1.982 54.083 52.037 0.107 0.000 0.623 322 A CB -0.905 18.155 19.000 0.100 0.000 0.818 322 A HN 0.322 nan 8.150 nan 0.000 0.443 323 T N 0.290 114.940 114.554 0.160 0.000 2.643 323 T HA -0.185 4.164 4.350 -0.000 0.000 0.264 323 T C 1.981 176.790 174.700 0.182 0.000 1.045 323 T CA 1.645 63.856 62.100 0.186 0.000 1.155 323 T CB -0.401 68.582 68.868 0.192 0.000 0.863 323 T HN 0.605 nan 8.240 nan 0.000 0.420 324 Q N 0.367 120.251 119.800 0.141 0.000 2.308 324 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 324 Q C 2.262 178.388 176.000 0.211 0.000 0.985 324 Q CA 0.877 56.785 55.803 0.176 0.000 0.881 324 Q CB -0.053 28.755 28.738 0.117 0.000 0.917 324 Q HN 0.459 nan 8.270 nan 0.000 0.443 325 E N 0.308 120.601 120.200 0.156 0.000 2.042 325 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 325 E C 1.968 178.641 176.600 0.121 0.000 0.974 325 E CA 0.937 57.409 56.400 0.120 0.000 0.806 325 E CB -0.251 29.503 29.700 0.090 0.000 0.769 325 E HN 0.302 nan 8.360 nan 0.000 0.451 326 A N 0.605 123.510 122.820 0.142 0.000 2.024 326 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 326 A C 1.985 179.669 177.584 0.167 0.000 1.164 326 A CA 1.192 53.309 52.037 0.134 0.000 0.643 326 A CB -0.639 18.446 19.000 0.142 0.000 0.806 326 A HN 0.281 nan 8.150 nan 0.000 0.451 327 F N -0.673 119.317 119.950 0.066 0.000 2.270 327 F HA 0.036 4.563 4.527 -0.000 0.000 0.295 327 F C 2.069 177.896 175.800 0.046 0.000 1.087 327 F CA 1.176 59.211 58.000 0.058 0.000 1.365 327 F CB -0.127 38.900 39.000 0.045 0.000 1.056 327 F HN 0.055 nan 8.300 nan 0.000 0.506 328 M N 0.592 120.157 119.600 -0.059 0.000 2.229 328 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 328 M C 2.215 178.425 176.300 -0.149 0.000 1.063 328 M CA 1.360 56.566 55.300 -0.156 0.000 1.114 328 M CB -1.046 31.562 32.600 0.013 0.000 1.387 328 M HN 0.221 nan 8.290 nan 0.000 0.420 329 K N -0.108 120.251 120.400 -0.070 0.000 2.001 329 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 329 K C 2.082 178.637 176.600 -0.076 0.000 1.048 329 K CA 1.358 57.624 56.287 -0.036 0.000 0.932 329 K CB 0.121 32.630 32.500 0.014 0.000 0.715 329 K HN -0.011 nan 8.250 nan 0.000 0.437 330 R N 0.430 120.862 120.500 -0.113 0.000 2.092 330 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 330 R C 2.094 178.237 176.300 -0.262 0.000 1.119 330 R CA 1.441 57.453 56.100 -0.147 0.000 0.970 330 R CB -0.892 29.360 30.300 -0.080 0.000 0.864 330 R HN 0.353 nan 8.270 nan 0.000 0.440 331 A N 0.291 122.881 122.820 -0.384 0.000 1.865 331 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 331 A C 2.183 179.637 177.584 -0.218 0.000 1.191 331 A CA 1.891 53.700 52.037 -0.381 0.000 0.623 331 A CB -0.468 18.171 19.000 -0.602 0.000 0.826 331 A HN 0.241 nan 8.150 nan 0.000 0.444 332 M N -0.856 118.649 119.600 -0.159 0.000 2.099 332 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 332 M C 2.604 178.877 176.300 -0.046 0.000 1.067 332 M CA 1.230 56.489 55.300 -0.068 0.000 1.124 332 M CB -0.483 32.097 32.600 -0.033 0.000 1.353 332 M HN 0.483 nan 8.290 nan 0.000 0.410 333 A N 1.162 123.959 122.820 -0.038 0.000 1.884 333 A HA -0.242 4.077 4.320 -0.000 0.000 0.219 333 A C 1.747 179.221 177.584 -0.182 0.000 1.197 333 A CA 2.571 54.633 52.037 0.043 0.000 0.637 333 A CB -1.155 17.854 19.000 0.015 0.000 0.827 333 A HN 0.553 nan 8.150 nan 0.000 0.450 334 N N -1.498 116.963 118.700 -0.398 0.000 2.457 334 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 334 N C 1.380 176.645 175.510 -0.409 0.000 1.050 334 N CA 0.926 53.585 53.050 -0.653 0.000 0.906 334 N CB -0.505 37.164 38.487 -1.363 0.000 0.968 334 N HN 0.608 nan 8.380 nan 0.000 0.445 335 C N 0.584 119.792 119.300 -0.153 0.000 2.448 335 C HA 0.045 4.504 4.460 -0.000 0.000 0.280 335 C C 2.147 177.178 174.990 0.068 0.000 1.398 335 C CA 0.574 59.641 59.018 0.081 0.000 1.774 335 C CB -0.763 27.021 27.740 0.074 0.000 1.888 335 C HN 0.441 nan 8.230 nan 0.000 0.519 336 Q N 0.498 120.325 119.800 0.046 0.000 2.163 336 Q HA 0.042 4.382 4.340 -0.000 0.000 0.198 336 Q C 2.551 178.607 176.000 0.093 0.000 0.954 336 Q CA 1.370 57.234 55.803 0.102 0.000 0.851 336 Q CB -0.395 28.461 28.738 0.198 0.000 0.928 336 Q HN 0.726 nan 8.270 nan 0.000 0.459 337 A N 1.553 124.380 122.820 0.012 0.000 1.972 337 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 337 A C 2.290 179.900 177.584 0.044 0.000 1.169 337 A CA 1.541 53.567 52.037 -0.018 0.000 0.635 337 A CB -0.540 18.355 19.000 -0.175 0.000 0.810 337 A HN 0.365 nan 8.150 nan 0.000 0.446 338 A N -1.115 121.757 122.820 0.087 0.000 2.014 338 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 338 A C 1.940 179.585 177.584 0.101 0.000 1.163 338 A CA 1.368 53.493 52.037 0.146 0.000 0.652 338 A CB -0.119 19.018 19.000 0.227 0.000 0.808 338 A HN 0.274 nan 8.150 nan 0.000 0.449 339 K N -1.373 119.077 120.400 0.084 0.000 2.358 339 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 339 K C 1.087 177.723 176.600 0.060 0.000 1.025 339 K CA 0.658 56.984 56.287 0.066 0.000 1.104 339 K CB 0.075 32.611 32.500 0.061 0.000 0.855 339 K HN 0.627 nan 8.250 nan 0.000 0.531 340 G N 2.327 111.168 108.800 0.070 0.000 2.203 340 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 340 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 340 G C 0.452 175.394 174.900 0.070 0.000 1.012 340 G CA 0.692 45.832 45.100 0.067 0.000 0.749 340 G HN 0.459 nan 8.290 nan 0.000 0.512 341 Q N -1.506 118.343 119.800 0.082 0.000 2.198 341 Q HA 0.296 4.636 4.340 -0.000 0.000 0.209 341 Q C 0.328 176.373 176.000 0.075 0.000 0.848 341 Q CA -0.600 55.239 55.803 0.060 0.000 0.974 341 Q CB 0.683 29.447 28.738 0.043 0.000 1.115 341 Q HN 0.590 nan 8.270 nan 0.000 0.494 342 Y N 0.805 121.102 120.300 -0.005 0.000 2.411 342 Y HA 0.216 4.766 4.550 -0.000 0.000 0.333 342 Y C -0.395 175.509 175.900 0.007 0.000 1.186 342 Y CA -0.286 57.809 58.100 -0.010 0.000 1.381 342 Y CB 0.622 39.065 38.460 -0.028 0.000 1.273 342 Y HN -0.238 nan 8.280 nan 0.000 0.546 343 V N 6.179 125.715 119.914 -0.631 0.000 2.656 343 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 343 V C -0.328 175.464 176.094 -0.504 0.000 1.051 343 V CA -0.964 61.106 62.300 -0.383 0.000 0.893 343 V CB 1.571 33.254 31.823 -0.234 0.000 0.999 343 V HN 0.921 nan 8.190 nan 0.000 0.426 344 H N 0.000 118.914 119.070 -0.259 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 344 H CB 0.000 29.771 29.762 0.015 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496