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 3okc_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRKTLVVTND FPPRIGGIQS YLRDFIATQD PESIVVFAST QNAEEAHAYD DATA SEQUENCE KTLDYEVIRW PRSVMLPTPT TAHAMAEIIR EREIDNVWFG AAAPLALMAG DATA SEQUENCE TAKQAGASKV IASTHGHEVG WSMLPGSRQS LRKIGTEVDV LTYISQYTLR DATA SEQUENCE RFKSAFGSHP TFEHLPSGVD VKRFTPATPE DKSATRKKLG FTDTTPVIAC DATA SEQUENCE NSRLVPRKGQ DSLIKAMPQV IAARPDAQLL IVGSGRYEST LRRLATDVSQ DATA SEQUENCE NVKFLGRLEY QDMINTLAAA DIFAMPARTR GGGLDVEGLG IVYLEAQACG DATA SEQUENCE VPVIAGTSGG APETVTPATG LVVEGSDVDK LSELLIELLD DPIRRAAMGA DATA SEQUENCE AGRAHVEAEW SWEIMGERLT NILQSEPR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.020 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 5 R N 2.526 123.010 120.500 -0.027 0.000 2.590 5 R HA 0.305 4.636 4.340 -0.016 0.000 0.274 5 R C -0.035 176.248 176.300 -0.028 0.000 1.061 5 R CA -0.193 55.889 56.100 -0.030 0.000 1.081 5 R CB 0.571 30.847 30.300 -0.040 0.000 0.984 5 R HN 0.488 nan 8.270 nan 0.000 0.448 6 K N 1.282 121.667 120.400 -0.024 0.000 2.185 6 K HA 0.215 4.525 4.320 -0.016 0.000 0.269 6 K C -0.969 175.618 176.600 -0.021 0.000 0.987 6 K CA -0.286 55.990 56.287 -0.019 0.000 0.865 6 K CB 1.433 33.924 32.500 -0.015 0.000 1.090 6 K HN 0.434 nan 8.250 nan 0.000 0.450 7 T N 4.041 118.588 114.554 -0.011 0.000 2.807 7 T HA 0.310 4.650 4.350 -0.016 0.000 0.279 7 T C -1.162 173.544 174.700 0.009 0.000 0.993 7 T CA -0.655 61.446 62.100 0.003 0.000 0.970 7 T CB 0.940 69.825 68.868 0.028 0.000 0.950 7 T HN 0.398 nan 8.240 nan 0.000 0.441 8 L N 5.112 126.329 121.223 -0.010 0.000 2.272 8 L HA 0.693 5.023 4.340 -0.016 0.000 0.289 8 L C -0.335 176.515 176.870 -0.034 0.000 1.032 8 L CA -0.668 54.153 54.840 -0.031 0.000 0.810 8 L CB 1.053 43.066 42.059 -0.077 0.000 1.205 8 L HN 0.490 nan 8.230 nan 0.000 0.422 9 V N 6.810 126.706 119.914 -0.031 0.000 2.407 9 V HA 0.600 4.710 4.120 -0.016 0.000 0.278 9 V C -0.830 175.170 176.094 -0.157 0.000 1.037 9 V CA -0.273 61.962 62.300 -0.110 0.000 0.900 9 V CB 1.623 33.354 31.823 -0.154 0.000 0.983 9 V HN 0.545 nan 8.190 nan 0.000 0.459 10 V N 6.343 126.116 119.914 -0.235 0.000 2.384 10 V HA 0.702 4.812 4.120 -0.016 0.000 0.287 10 V C 0.167 176.191 176.094 -0.117 0.000 1.020 10 V CA 0.078 62.285 62.300 -0.156 0.000 0.850 10 V CB 1.388 33.059 31.823 -0.253 0.000 0.987 10 V HN 1.111 nan 8.190 nan 0.000 0.436 11 T N 2.904 117.380 114.554 -0.129 0.000 2.932 11 T HA 0.313 4.653 4.350 -0.016 0.000 0.318 11 T C 0.240 174.894 174.700 -0.078 0.000 1.265 11 T CA -0.426 61.628 62.100 -0.076 0.000 1.036 11 T CB 1.807 70.640 68.868 -0.058 0.000 1.209 11 T HN 0.603 nan 8.240 nan 0.000 0.484 12 N N 1.817 120.505 118.700 -0.021 0.000 2.325 12 N HA 0.156 4.887 4.740 -0.016 0.000 0.182 12 N C -0.601 174.930 175.510 0.034 0.000 1.088 12 N CA 0.176 53.225 53.050 -0.001 0.000 0.879 12 N CB 0.518 39.015 38.487 0.016 0.000 0.983 12 N HN 0.545 nan 8.380 nan 0.000 0.471 13 D N 0.467 120.898 120.400 0.051 0.000 2.464 13 D HA 0.168 4.799 4.640 -0.016 0.000 0.243 13 D C -1.356 175.040 176.300 0.159 0.000 1.104 13 D CA -0.160 53.879 54.000 0.064 0.000 0.883 13 D CB 0.580 41.389 40.800 0.016 0.000 1.050 13 D HN 0.063 nan 8.370 nan 0.000 0.524 14 F N 1.880 121.797 119.950 -0.054 0.000 2.619 14 F HA 0.340 4.858 4.527 -0.015 0.000 0.308 14 F C -2.448 173.280 175.800 -0.120 0.000 1.097 14 F CA -2.071 55.898 58.000 -0.052 0.000 0.953 14 F CB 2.092 41.084 39.000 -0.014 0.000 1.287 14 F HN -0.041 nan 8.300 nan 0.000 0.446 15 P HA 0.083 nan 4.420 nan 0.000 0.270 15 P C -2.192 174.741 177.300 -0.611 0.000 1.221 15 P CA -0.607 62.035 63.100 -0.763 0.000 0.788 15 P CB 0.166 31.122 31.700 -1.240 0.000 0.904 16 P HA -0.050 nan 4.420 nan 0.000 0.237 16 P C 0.412 177.519 177.300 -0.322 0.000 1.178 16 P CA 0.740 63.488 63.100 -0.587 0.000 0.766 16 P CB 0.305 31.822 31.700 -0.305 0.000 0.876 17 R N 0.928 121.289 120.500 -0.231 0.000 2.623 17 R HA 0.143 4.474 4.340 -0.016 0.000 0.271 17 R C 0.037 176.247 176.300 -0.150 0.000 1.043 17 R CA -0.159 55.856 56.100 -0.142 0.000 1.083 17 R CB 0.228 30.477 30.300 -0.086 0.000 0.974 17 R HN -0.055 nan 8.270 nan 0.000 0.436 18 I N 3.143 123.652 120.570 -0.101 0.000 2.331 18 I HA 0.438 4.598 4.170 -0.016 0.000 0.292 18 I C 0.818 176.906 176.117 -0.049 0.000 0.998 18 I CA 0.242 61.492 61.300 -0.082 0.000 1.267 18 I CB 0.697 38.661 38.000 -0.059 0.000 1.386 18 I HN 0.857 nan 8.210 nan 0.000 0.476 19 G N 3.362 112.136 108.800 -0.043 0.000 2.349 19 G HA2 0.400 4.351 3.960 -0.016 0.000 0.294 19 G HA3 0.400 4.351 3.960 -0.016 0.000 0.294 19 G C 0.362 175.258 174.900 -0.007 0.000 1.380 19 G CA -0.121 44.968 45.100 -0.018 0.000 0.811 19 G HN 0.638 nan 8.290 nan 0.000 0.519 20 G N -0.541 108.257 108.800 -0.004 0.000 2.404 20 G HA2 -0.013 3.937 3.960 -0.016 0.000 0.215 20 G HA3 -0.013 3.937 3.960 -0.016 0.000 0.215 20 G C 1.648 176.551 174.900 0.005 0.000 1.174 20 G CA 1.308 46.415 45.100 0.011 0.000 0.780 20 G HN 0.568 nan 8.290 nan 0.000 0.537 21 I N 0.225 120.733 120.570 -0.103 0.000 2.315 21 I HA -0.147 4.013 4.170 -0.016 0.000 0.248 21 I C 2.939 179.075 176.117 0.031 0.000 1.117 21 I CA 0.888 62.100 61.300 -0.148 0.000 1.404 21 I CB -0.318 37.505 38.000 -0.296 0.000 1.071 21 I HN 0.129 nan 8.210 nan 0.000 0.419 22 Q N 0.858 120.650 119.800 -0.013 0.000 2.077 22 Q HA -0.186 4.145 4.340 -0.016 0.000 0.206 22 Q C 2.462 178.430 176.000 -0.053 0.000 0.989 22 Q CA 2.260 58.026 55.803 -0.062 0.000 0.853 22 Q CB -0.386 28.281 28.738 -0.118 0.000 0.907 22 Q HN 0.372 nan 8.270 nan 0.000 0.418 23 S N -0.616 115.090 115.700 0.010 0.000 2.368 23 S HA -0.164 4.296 4.470 -0.016 0.000 0.224 23 S C 1.595 176.275 174.600 0.133 0.000 1.029 23 S CA 1.073 59.296 58.200 0.039 0.000 0.988 23 S CB -0.506 62.743 63.200 0.082 0.000 0.838 23 S HN 0.447 nan 8.310 nan 0.000 0.462 24 Y N 2.342 122.726 120.300 0.139 0.000 2.053 24 Y HA -0.209 4.331 4.550 -0.016 0.000 0.277 24 Y C 1.962 178.069 175.900 0.345 0.000 1.159 24 Y CA 1.616 59.918 58.100 0.335 0.000 1.125 24 Y CB -0.421 38.254 38.460 0.359 0.000 0.969 24 Y HN 0.135 nan 8.280 nan 0.000 0.492 25 L N -0.143 121.310 121.223 0.384 0.000 2.027 25 L HA -0.215 4.115 4.340 -0.016 0.000 0.206 25 L C 2.764 179.712 176.870 0.130 0.000 1.074 25 L CA 1.693 56.670 54.840 0.229 0.000 0.745 25 L CB -0.711 41.457 42.059 0.182 0.000 0.898 25 L HN 0.190 nan 8.230 nan 0.000 0.433 26 R N 0.439 120.945 120.500 0.010 0.000 2.113 26 R HA -0.228 4.102 4.340 -0.016 0.000 0.244 26 R C 1.780 177.999 176.300 -0.136 0.000 1.142 26 R CA 2.370 58.434 56.100 -0.060 0.000 0.953 26 R CB -0.274 29.930 30.300 -0.160 0.000 0.860 26 R HN 0.361 nan 8.270 nan 0.000 0.438 27 D N -0.637 119.561 120.400 -0.337 0.000 2.183 27 D HA -0.102 4.528 4.640 -0.016 0.000 0.203 27 D C 1.736 177.526 176.300 -0.851 0.000 0.969 27 D CA 0.894 54.389 54.000 -0.840 0.000 0.842 27 D CB -0.236 39.658 40.800 -1.510 0.000 0.957 27 D HN 0.187 nan 8.370 nan 0.000 0.484 28 F N 0.954 120.657 119.950 -0.411 0.000 2.146 28 F HA 0.005 4.522 4.527 -0.016 0.000 0.298 28 F C 2.339 178.132 175.800 -0.011 0.000 1.096 28 F CA 0.511 58.462 58.000 -0.082 0.000 1.275 28 F CB -0.350 38.719 39.000 0.115 0.000 1.008 28 F HN -0.100 nan 8.300 nan 0.000 0.480 29 I N -0.486 120.183 120.570 0.164 0.000 2.286 29 I HA -0.279 3.881 4.170 -0.016 0.000 0.248 29 I C 2.465 178.536 176.117 -0.077 0.000 1.115 29 I CA 1.179 62.492 61.300 0.022 0.000 1.392 29 I CB -0.679 37.260 38.000 -0.102 0.000 1.065 29 I HN 0.059 nan 8.210 nan 0.000 0.418 30 A N 0.475 123.260 122.820 -0.057 0.000 2.172 30 A HA -0.165 4.145 4.320 -0.016 0.000 0.216 30 A C 2.295 179.855 177.584 -0.041 0.000 1.154 30 A CA 1.876 53.892 52.037 -0.035 0.000 0.701 30 A CB -0.999 17.958 19.000 -0.072 0.000 0.789 30 A HN 0.547 nan 8.150 nan 0.000 0.465 31 T N -3.115 111.420 114.554 -0.032 0.000 3.067 31 T HA 0.074 4.415 4.350 -0.016 0.000 0.261 31 T C 0.807 175.527 174.700 0.033 0.000 1.110 31 T CA 0.191 62.302 62.100 0.018 0.000 1.113 31 T CB -0.054 68.862 68.868 0.080 0.000 0.917 31 T HN 0.357 nan 8.240 nan 0.000 0.499 32 Q N 1.791 121.604 119.800 0.021 0.000 2.205 32 Q HA 0.340 4.671 4.340 -0.016 0.000 0.249 32 Q C -0.723 175.277 176.000 0.000 0.000 0.948 32 Q CA -0.707 55.101 55.803 0.009 0.000 0.895 32 Q CB 0.901 29.639 28.738 0.000 0.000 1.249 32 Q HN 0.270 nan 8.270 nan 0.000 0.458 33 D N 2.575 122.977 120.400 0.003 0.000 2.451 33 D HA -0.012 4.619 4.640 -0.016 0.000 0.254 33 D C -1.425 174.884 176.300 0.015 0.000 1.204 33 D CA -1.299 52.708 54.000 0.012 0.000 0.896 33 D CB 0.806 41.611 40.800 0.008 0.000 1.136 33 D HN 0.156 nan 8.370 nan 0.000 0.499 34 P HA -0.125 nan 4.420 nan 0.000 0.222 34 P C 0.647 178.004 177.300 0.095 0.000 1.147 34 P CA 0.912 64.071 63.100 0.098 0.000 0.790 34 P CB 0.330 32.133 31.700 0.171 0.000 0.780 35 E N 0.149 120.385 120.200 0.059 0.000 2.347 35 E HA -0.050 4.290 4.350 -0.016 0.000 0.196 35 E C 1.544 178.162 176.600 0.031 0.000 1.008 35 E CA 1.021 57.449 56.400 0.046 0.000 0.852 35 E CB -0.147 29.572 29.700 0.031 0.000 0.783 35 E HN 0.323 nan 8.360 nan 0.000 0.505 36 S N 0.054 115.764 115.700 0.018 0.000 2.582 36 S HA 0.206 4.666 4.470 -0.016 0.000 0.234 36 S C 0.357 174.956 174.600 -0.002 0.000 0.961 36 S CA -0.398 57.804 58.200 0.004 0.000 0.953 36 S CB 0.325 63.521 63.200 -0.006 0.000 0.800 36 S HN -0.040 nan 8.310 nan 0.000 0.471 37 I N 2.098 122.670 120.570 0.004 0.000 2.499 37 I HA 0.479 4.639 4.170 -0.016 0.000 0.288 37 I C -1.060 175.077 176.117 0.034 0.000 1.048 37 I CA -0.685 60.602 61.300 -0.020 0.000 1.062 37 I CB 2.102 40.012 38.000 -0.150 0.000 1.238 37 I HN 0.002 nan 8.210 nan 0.000 0.426 38 V N 6.705 126.637 119.914 0.030 0.000 2.656 38 V HA 0.551 4.661 4.120 -0.016 0.000 0.307 38 V C -0.145 175.968 176.094 0.031 0.000 1.051 38 V CA -0.781 61.555 62.300 0.059 0.000 0.893 38 V CB 2.705 34.545 31.823 0.029 0.000 0.999 38 V HN 0.403 nan 8.190 nan 0.000 0.426 39 V N 4.269 124.208 119.914 0.042 0.000 2.513 39 V HA 0.502 4.612 4.120 -0.016 0.000 0.299 39 V C -0.884 175.217 176.094 0.012 0.000 1.035 39 V CA -0.520 61.734 62.300 -0.077 0.000 0.889 39 V CB 1.761 33.392 31.823 -0.319 0.000 0.988 39 V HN 0.707 nan 8.190 nan 0.000 0.440 40 F N 4.516 124.352 119.950 -0.191 0.000 2.382 40 F HA 0.823 5.340 4.527 -0.015 0.000 0.361 40 F C 0.057 175.775 175.800 -0.136 0.000 1.109 40 F CA -1.105 56.819 58.000 -0.127 0.000 1.031 40 F CB 0.831 39.759 39.000 -0.120 0.000 1.234 40 F HN 0.592 nan 8.300 nan 0.000 0.445 41 A N 3.705 126.358 122.820 -0.278 0.000 2.435 41 A HA 0.701 5.012 4.320 -0.016 0.000 0.304 41 A C -0.514 176.975 177.584 -0.158 0.000 1.064 41 A CA -0.372 51.507 52.037 -0.263 0.000 0.727 41 A CB 1.058 19.918 19.000 -0.233 0.000 1.284 41 A HN 0.830 nan 8.150 nan 0.000 0.415 42 S N 0.563 116.214 115.700 -0.082 0.000 2.589 42 S HA 0.556 5.016 4.470 -0.016 0.000 0.265 42 S C 0.023 174.640 174.600 0.028 0.000 1.342 42 S CA 0.044 58.267 58.200 0.039 0.000 1.005 42 S CB 0.594 63.832 63.200 0.063 0.000 0.909 42 S HN 0.774 nan 8.310 nan 0.000 0.555 43 T N 2.098 116.658 114.554 0.011 0.000 2.815 43 T HA 0.363 4.703 4.350 -0.016 0.000 0.289 43 T C 0.226 174.907 174.700 -0.031 0.000 1.000 43 T CA -0.499 61.588 62.100 -0.023 0.000 0.958 43 T CB 1.697 70.529 68.868 -0.060 0.000 0.944 43 T HN 0.619 nan 8.240 nan 0.000 0.442 44 Q N 1.610 121.393 119.800 -0.028 0.000 2.204 44 Q HA 0.222 4.553 4.340 -0.016 0.000 0.198 44 Q C 0.748 176.725 176.000 -0.039 0.000 0.946 44 Q CA 0.609 56.395 55.803 -0.028 0.000 0.859 44 Q CB 0.422 29.147 28.738 -0.022 0.000 0.946 44 Q HN 0.499 nan 8.270 nan 0.000 0.474 45 N N -0.688 117.981 118.700 -0.052 0.000 2.500 45 N HA 0.294 5.024 4.740 -0.016 0.000 0.291 45 N C -0.342 175.111 175.510 -0.094 0.000 1.092 45 N CA 0.248 53.265 53.050 -0.055 0.000 0.890 45 N CB 1.587 40.051 38.487 -0.039 0.000 1.466 45 N HN 0.079 nan 8.380 nan 0.000 0.507 46 A N 2.539 125.295 122.820 -0.107 0.000 1.883 46 A HA -0.213 4.097 4.320 -0.016 0.000 0.217 46 A C 1.872 179.304 177.584 -0.253 0.000 1.186 46 A CA 2.425 54.331 52.037 -0.217 0.000 0.624 46 A CB -0.576 18.372 19.000 -0.085 0.000 0.822 46 A HN 0.779 nan 8.150 nan 0.000 0.444 47 E N -0.197 119.981 120.200 -0.037 0.000 2.152 47 E HA -0.127 4.213 4.350 -0.016 0.000 0.192 47 E C 1.643 178.267 176.600 0.039 0.000 0.983 47 E CA 1.195 57.633 56.400 0.063 0.000 0.818 47 E CB -0.790 28.953 29.700 0.070 0.000 0.758 47 E HN 0.810 nan 8.360 nan 0.000 0.467 48 E N 0.457 120.656 120.200 -0.001 0.000 2.152 48 E HA 0.066 4.406 4.350 -0.016 0.000 0.192 48 E C 2.240 178.860 176.600 0.033 0.000 0.983 48 E CA 0.891 57.301 56.400 0.016 0.000 0.818 48 E CB -0.217 29.479 29.700 -0.007 0.000 0.758 48 E HN 0.581 nan 8.360 nan 0.000 0.467 49 A N 0.587 123.384 122.820 -0.038 0.000 1.897 49 A HA -0.174 4.136 4.320 -0.016 0.000 0.215 49 A C 1.622 179.241 177.584 0.058 0.000 1.181 49 A CA 1.369 53.399 52.037 -0.011 0.000 0.620 49 A CB -0.720 18.210 19.000 -0.117 0.000 0.821 49 A HN 0.275 nan 8.150 nan 0.000 0.443 50 H N -0.540 118.582 119.070 0.087 0.000 2.353 50 H HA 0.019 4.565 4.556 -0.016 0.000 0.300 50 H C 2.484 177.844 175.328 0.054 0.000 1.090 50 H CA 0.995 57.081 56.048 0.063 0.000 1.327 50 H CB 0.001 29.786 29.762 0.038 0.000 1.383 50 H HN 0.546 nan 8.280 nan 0.000 0.508 51 A N 0.615 123.540 122.820 0.175 0.000 1.902 51 A HA -0.241 4.069 4.320 -0.016 0.000 0.217 51 A C 2.124 179.766 177.584 0.096 0.000 1.181 51 A CA 1.630 53.733 52.037 0.109 0.000 0.623 51 A CB -0.906 18.147 19.000 0.090 0.000 0.818 51 A HN 0.569 nan 8.150 nan 0.000 0.443 52 Y N 1.035 121.346 120.300 0.019 0.000 2.200 52 Y HA -0.159 4.382 4.550 -0.016 0.000 0.290 52 Y C 1.669 177.570 175.900 0.002 0.000 1.137 52 Y CA 1.897 59.997 58.100 -0.001 0.000 1.163 52 Y CB -0.129 38.326 38.460 -0.009 0.000 0.988 52 Y HN 0.335 nan 8.280 nan 0.000 0.518 53 D N 0.205 120.640 120.400 0.059 0.000 2.218 53 D HA -0.160 4.471 4.640 -0.016 0.000 0.204 53 D C 1.795 178.019 176.300 -0.127 0.000 0.976 53 D CA 1.164 55.149 54.000 -0.025 0.000 0.853 53 D CB -0.242 40.628 40.800 0.117 0.000 0.939 53 D HN 0.341 nan 8.370 nan 0.000 0.481 54 K N 0.236 120.586 120.400 -0.083 0.000 2.439 54 K HA -0.045 4.265 4.320 -0.016 0.000 0.197 54 K C 1.442 177.958 176.600 -0.141 0.000 1.041 54 K CA 0.927 57.162 56.287 -0.085 0.000 0.970 54 K CB 0.177 32.656 32.500 -0.035 0.000 0.773 54 K HN 0.186 nan 8.250 nan 0.000 0.479 55 T N -1.607 112.809 114.554 -0.230 0.000 3.129 55 T HA 0.168 4.508 4.350 -0.016 0.000 0.251 55 T C 0.664 175.196 174.700 -0.280 0.000 1.117 55 T CA -0.174 61.779 62.100 -0.246 0.000 1.034 55 T CB -0.068 68.625 68.868 -0.292 0.000 0.968 55 T HN -0.057 nan 8.240 nan 0.000 0.526 56 L N 2.163 123.183 121.223 -0.339 0.000 2.360 56 L HA 0.470 4.800 4.340 -0.016 0.000 0.271 56 L C 0.671 177.383 176.870 -0.264 0.000 1.057 56 L CA -0.959 53.641 54.840 -0.400 0.000 0.803 56 L CB 1.237 42.870 42.059 -0.709 0.000 1.207 56 L HN 0.126 nan 8.230 nan 0.000 0.445 57 D N -0.725 119.570 120.400 -0.174 0.000 2.368 57 D HA 0.046 4.676 4.640 -0.016 0.000 0.218 57 D C -0.406 175.936 176.300 0.070 0.000 1.112 57 D CA 0.013 53.995 54.000 -0.030 0.000 0.834 57 D CB -0.152 40.666 40.800 0.031 0.000 0.953 57 D HN 0.388 nan 8.370 nan 0.000 0.505 58 Y N -1.777 118.534 120.300 0.019 0.000 2.576 58 Y HA 0.592 5.132 4.550 -0.016 0.000 0.346 58 Y C -0.216 175.706 175.900 0.037 0.000 1.018 58 Y CA -1.770 56.349 58.100 0.032 0.000 1.050 58 Y CB 0.962 39.452 38.460 0.050 0.000 1.280 58 Y HN -0.197 nan 8.280 nan 0.000 0.474 59 E N 1.559 121.886 120.200 0.211 0.000 2.316 59 E HA 0.438 4.778 4.350 -0.016 0.000 0.275 59 E C -1.450 175.239 176.600 0.147 0.000 1.029 59 E CA -0.506 55.964 56.400 0.116 0.000 0.871 59 E CB 0.973 30.727 29.700 0.091 0.000 1.022 59 E HN 0.619 nan 8.360 nan 0.000 0.418 60 V N 6.804 126.763 119.914 0.074 0.000 2.409 60 V HA 0.316 4.426 4.120 -0.016 0.000 0.291 60 V C -0.029 176.122 176.094 0.095 0.000 1.020 60 V CA -0.625 61.712 62.300 0.062 0.000 0.848 60 V CB 1.321 33.177 31.823 0.055 0.000 0.990 60 V HN 0.620 nan 8.190 nan 0.000 0.430 61 I N 5.793 126.441 120.570 0.130 0.000 2.312 61 I HA 0.444 4.604 4.170 -0.016 0.000 0.290 61 I C 0.277 176.566 176.117 0.287 0.000 1.008 61 I CA -0.521 60.906 61.300 0.212 0.000 1.226 61 I CB 0.852 38.984 38.000 0.221 0.000 1.371 61 I HN 0.394 nan 8.210 nan 0.000 0.468 62 R N 6.068 126.711 120.500 0.239 0.000 2.265 62 R HA 0.136 4.466 4.340 -0.016 0.000 0.314 62 R C -0.663 175.817 176.300 0.300 0.000 1.053 62 R CA -0.374 55.846 56.100 0.199 0.000 0.931 62 R CB 1.167 31.541 30.300 0.123 0.000 1.024 62 R HN 0.696 nan 8.270 nan 0.000 0.457 63 W N 7.025 128.319 121.300 -0.010 0.000 2.388 63 W HA 0.173 4.823 4.660 -0.016 0.000 0.308 63 W C -1.878 174.632 176.519 -0.014 0.000 1.263 63 W CA -2.112 55.226 57.345 -0.012 0.000 1.286 63 W CB 1.287 30.558 29.460 -0.314 0.000 1.294 63 W HN 0.351 nan 8.180 nan 0.000 0.493 64 P HA 0.030 nan 4.420 nan 0.000 0.269 64 P C -0.257 176.789 177.300 -0.423 0.000 1.601 64 P CA 0.551 63.449 63.100 -0.337 0.000 0.831 64 P CB -0.050 31.478 31.700 -0.287 0.000 1.688 65 R N -0.804 119.419 120.500 -0.461 0.000 2.803 65 R HA 0.289 4.619 4.340 -0.016 0.000 0.276 65 R C 1.157 177.420 176.300 -0.061 0.000 0.978 65 R CA -0.696 55.255 56.100 -0.249 0.000 0.939 65 R CB 0.958 31.130 30.300 -0.214 0.000 1.179 65 R HN -0.099 nan 8.270 nan 0.000 0.472 66 S N 0.167 115.849 115.700 -0.029 0.000 2.423 66 S HA 0.020 4.480 4.470 -0.016 0.000 0.231 66 S C 0.512 175.132 174.600 0.033 0.000 1.014 66 S CA 0.599 58.797 58.200 -0.002 0.000 0.965 66 S CB 0.305 63.500 63.200 -0.007 0.000 0.785 66 S HN 0.312 nan 8.310 nan 0.000 0.495 67 V N 2.179 122.133 119.914 0.066 0.000 2.577 67 V HA 0.435 4.545 4.120 -0.016 0.000 0.303 67 V C -0.421 175.762 176.094 0.150 0.000 1.042 67 V CA -0.574 61.777 62.300 0.084 0.000 0.872 67 V CB 1.700 33.563 31.823 0.066 0.000 0.998 67 V HN 0.404 nan 8.190 nan 0.000 0.423 68 M N 6.019 125.687 119.600 0.113 0.000 2.105 68 M HA 0.555 5.025 4.480 -0.016 0.000 0.350 68 M C -1.581 174.738 176.300 0.031 0.000 1.308 68 M CA -0.093 55.248 55.300 0.068 0.000 1.108 68 M CB 0.326 32.856 32.600 -0.116 0.000 1.622 68 M HN 0.567 nan 8.290 nan 0.000 0.468 69 L N 7.483 128.740 121.223 0.056 0.000 2.342 69 L HA 0.612 4.943 4.340 -0.016 0.000 0.271 69 L C -2.036 174.848 176.870 0.024 0.000 1.008 69 L CA -2.028 52.843 54.840 0.052 0.000 0.818 69 L CB 2.121 44.230 42.059 0.083 0.000 1.296 69 L HN 0.537 nan 8.230 nan 0.000 0.427 70 P HA 0.080 nan 4.420 nan 0.000 0.263 70 P C -0.696 176.622 177.300 0.029 0.000 1.601 70 P CA -0.074 63.033 63.100 0.011 0.000 1.161 70 P CB -0.244 31.452 31.700 -0.008 0.000 1.730 71 T N 0.136 114.713 114.554 0.038 0.000 2.924 71 T HA 0.496 4.837 4.350 -0.016 0.000 0.291 71 T C -2.132 172.606 174.700 0.063 0.000 1.045 71 T CA -2.464 59.672 62.100 0.061 0.000 1.015 71 T CB 1.624 70.551 68.868 0.099 0.000 1.103 71 T HN -0.199 nan 8.240 nan 0.000 0.496 72 P HA -0.164 nan 4.420 nan 0.000 0.216 72 P C 1.882 179.255 177.300 0.122 0.000 1.153 72 P CA 2.068 65.221 63.100 0.088 0.000 0.858 72 P CB -0.312 31.438 31.700 0.084 0.000 0.789 73 T N -4.086 110.551 114.554 0.139 0.000 2.746 73 T HA -0.135 4.205 4.350 -0.016 0.000 0.267 73 T C 1.722 176.507 174.700 0.142 0.000 1.039 73 T CA 2.081 64.296 62.100 0.192 0.000 1.142 73 T CB -1.783 67.251 68.868 0.276 0.000 0.866 73 T HN 0.064 nan 8.240 nan 0.000 0.444 74 T N 2.294 116.846 114.554 -0.003 0.000 2.777 74 T HA 0.128 4.469 4.350 -0.016 0.000 0.266 74 T C 2.520 177.141 174.700 -0.133 0.000 1.040 74 T CA 1.165 63.049 62.100 -0.361 0.000 1.141 74 T CB -0.823 67.829 68.868 -0.360 0.000 0.868 74 T HN 0.587 nan 8.240 nan 0.000 0.444 75 A N 1.014 123.829 122.820 -0.008 0.000 1.933 75 A HA -0.169 4.141 4.320 -0.016 0.000 0.218 75 A C 2.008 179.611 177.584 0.032 0.000 1.175 75 A CA 2.138 54.192 52.037 0.029 0.000 0.628 75 A CB -0.999 18.027 19.000 0.044 0.000 0.814 75 A HN 0.718 nan 8.150 nan 0.000 0.444 76 H N -0.374 118.683 119.070 -0.022 0.000 2.290 76 H HA -0.037 4.509 4.556 -0.016 0.000 0.298 76 H C 2.283 177.581 175.328 -0.051 0.000 1.087 76 H CA 1.955 57.996 56.048 -0.013 0.000 1.291 76 H CB -0.122 29.659 29.762 0.031 0.000 1.369 76 H HN 0.429 nan 8.280 nan 0.000 0.492 77 A N 0.869 123.780 122.820 0.151 0.000 1.908 77 A HA -0.230 4.080 4.320 -0.016 0.000 0.218 77 A C 2.535 179.932 177.584 -0.312 0.000 1.181 77 A CA 1.819 53.849 52.037 -0.013 0.000 0.627 77 A CB -0.852 18.148 19.000 0.000 0.000 0.818 77 A HN 0.670 nan 8.150 nan 0.000 0.445 78 M N -0.506 118.910 119.600 -0.308 0.000 2.132 78 M HA -0.103 4.367 4.480 -0.016 0.000 0.263 78 M C 2.280 178.446 176.300 -0.223 0.000 1.065 78 M CA 1.632 56.725 55.300 -0.345 0.000 1.122 78 M CB -0.282 32.264 32.600 -0.090 0.000 1.365 78 M HN 0.425 nan 8.290 nan 0.000 0.411 79 A N 0.327 123.058 122.820 -0.149 0.000 1.877 79 A HA -0.186 4.125 4.320 -0.016 0.000 0.216 79 A C 1.975 179.471 177.584 -0.146 0.000 1.186 79 A CA 1.785 53.739 52.037 -0.139 0.000 0.620 79 A CB -0.867 18.034 19.000 -0.164 0.000 0.822 79 A HN 0.572 nan 8.150 nan 0.000 0.443 80 E N -0.107 120.007 120.200 -0.143 0.000 2.058 80 E HA -0.188 4.152 4.350 -0.016 0.000 0.194 80 E C 1.983 178.516 176.600 -0.110 0.000 0.997 80 E CA 1.377 57.718 56.400 -0.098 0.000 0.801 80 E CB -0.341 29.346 29.700 -0.021 0.000 0.746 80 E HN 0.724 nan 8.360 nan 0.000 0.450 81 I N 0.653 121.119 120.570 -0.174 0.000 2.226 81 I HA -0.283 3.877 4.170 -0.016 0.000 0.245 81 I C 2.471 178.511 176.117 -0.129 0.000 1.100 81 I CA 0.811 62.005 61.300 -0.177 0.000 1.374 81 I CB -0.275 37.544 38.000 -0.301 0.000 1.057 81 I HN 0.058 nan 8.210 nan 0.000 0.413 82 I N 0.541 121.032 120.570 -0.132 0.000 2.151 82 I HA -0.337 3.823 4.170 -0.016 0.000 0.243 82 I C 2.723 178.798 176.117 -0.070 0.000 1.080 82 I CA 1.693 62.937 61.300 -0.094 0.000 1.339 82 I CB -0.361 37.587 38.000 -0.088 0.000 1.039 82 I HN 0.181 nan 8.210 nan 0.000 0.409 83 R N 0.142 120.600 120.500 -0.070 0.000 2.075 83 R HA -0.085 4.246 4.340 -0.016 0.000 0.226 83 R C 2.191 178.465 176.300 -0.044 0.000 1.114 83 R CA 1.003 57.072 56.100 -0.053 0.000 0.972 83 R CB -0.300 29.968 30.300 -0.053 0.000 0.869 83 R HN 0.415 nan 8.270 nan 0.000 0.437 84 E N 0.482 120.653 120.200 -0.048 0.000 2.051 84 E HA -0.103 4.237 4.350 -0.016 0.000 0.192 84 E C 1.760 178.341 176.600 -0.031 0.000 0.991 84 E CA 0.864 57.243 56.400 -0.035 0.000 0.799 84 E CB 0.165 29.843 29.700 -0.036 0.000 0.748 84 E HN 0.117 nan 8.360 nan 0.000 0.449 85 R N 0.608 121.085 120.500 -0.039 0.000 2.334 85 R HA 0.043 4.374 4.340 -0.016 0.000 0.220 85 R C -0.248 176.035 176.300 -0.027 0.000 0.917 85 R CA 0.174 56.256 56.100 -0.030 0.000 1.073 85 R CB -0.002 30.278 30.300 -0.033 0.000 1.056 85 R HN 0.244 nan 8.270 nan 0.000 0.506 86 E N 0.997 121.178 120.200 -0.031 0.000 2.320 86 E HA -0.182 4.158 4.350 -0.016 0.000 0.234 86 E C -0.431 176.152 176.600 -0.029 0.000 1.183 86 E CA 0.224 56.607 56.400 -0.028 0.000 0.713 86 E CB -0.837 28.851 29.700 -0.020 0.000 1.226 86 E HN 0.158 nan 8.360 nan 0.000 0.382 87 I N 1.187 121.735 120.570 -0.037 0.000 2.618 87 I HA -0.047 4.113 4.170 -0.016 0.000 0.284 87 I C 1.502 177.598 176.117 -0.035 0.000 1.146 87 I CA 0.628 61.905 61.300 -0.039 0.000 1.425 87 I CB 0.530 38.499 38.000 -0.053 0.000 1.383 87 I HN 0.170 nan 8.210 nan 0.000 0.562 88 D N 3.936 124.317 120.400 -0.032 0.000 2.490 88 D HA 0.039 4.669 4.640 -0.016 0.000 0.244 88 D C 0.180 176.460 176.300 -0.034 0.000 0.979 88 D CA 0.804 54.785 54.000 -0.031 0.000 0.924 88 D CB 0.476 41.258 40.800 -0.031 0.000 1.075 88 D HN 0.489 nan 8.370 nan 0.000 0.488 89 N N 1.022 119.700 118.700 -0.037 0.000 2.400 89 N HA 0.279 5.009 4.740 -0.016 0.000 0.288 89 N C -0.689 174.800 175.510 -0.034 0.000 1.024 89 N CA -0.264 52.763 53.050 -0.038 0.000 0.894 89 N CB 3.063 41.517 38.487 -0.055 0.000 1.173 89 N HN -0.197 nan 8.380 nan 0.000 0.487 90 V N 2.391 122.282 119.914 -0.039 0.000 2.384 90 V HA 0.266 4.376 4.120 -0.016 0.000 0.287 90 V C -0.792 175.264 176.094 -0.063 0.000 1.020 90 V CA -0.776 61.458 62.300 -0.109 0.000 0.850 90 V CB 1.340 33.056 31.823 -0.177 0.000 0.987 90 V HN 0.624 nan 8.190 nan 0.000 0.436 91 W N 7.342 128.464 121.300 -0.296 0.000 2.318 91 W HA 0.605 5.256 4.660 -0.016 0.000 0.315 91 W C -1.093 175.262 176.519 -0.273 0.000 1.033 91 W CA -2.330 54.896 57.345 -0.199 0.000 1.275 91 W CB 1.068 30.462 29.460 -0.109 0.000 1.250 91 W HN 0.426 nan 8.180 nan 0.000 0.421 92 F N 5.295 125.354 119.950 0.181 0.000 2.404 92 F HA 0.284 4.801 4.527 -0.016 0.000 0.359 92 F C 1.693 177.391 175.800 -0.170 0.000 1.134 92 F CA 0.306 58.294 58.000 -0.020 0.000 1.160 92 F CB 0.614 39.626 39.000 0.019 0.000 1.186 92 F HN 0.612 nan 8.300 nan 0.000 0.526 93 G N 2.882 111.521 108.800 -0.267 0.000 2.462 93 G HA2 0.104 4.054 3.960 -0.016 0.000 0.220 93 G HA3 0.104 4.054 3.960 -0.016 0.000 0.220 93 G C 0.353 175.283 174.900 0.051 0.000 1.121 93 G CA 0.728 45.628 45.100 -0.333 0.000 0.758 93 G HN 0.728 nan 8.290 nan 0.000 0.559 94 A N -1.105 121.768 122.820 0.089 0.000 2.375 94 A HA 0.783 5.094 4.320 -0.016 0.000 0.295 94 A C 0.857 178.472 177.584 0.052 0.000 1.066 94 A CA 0.426 52.538 52.037 0.125 0.000 0.722 94 A CB 1.390 20.441 19.000 0.084 0.000 1.206 94 A HN 0.641 nan 8.150 nan 0.000 0.435 95 A N 2.234 125.050 122.820 -0.008 0.000 1.851 95 A HA 0.366 4.676 4.320 -0.016 0.000 0.216 95 A C 1.442 178.899 177.584 -0.212 0.000 1.195 95 A CA 1.819 53.800 52.037 -0.093 0.000 0.622 95 A CB -0.513 18.427 19.000 -0.100 0.000 0.831 95 A HN 2.134 nan 8.150 nan 0.000 0.444 96 A N -0.304 122.308 122.820 -0.346 0.000 2.276 96 A HA 0.591 4.902 4.320 -0.016 0.000 0.316 96 A C -1.508 175.875 177.584 -0.336 0.000 1.229 96 A CA -1.189 50.475 52.037 -0.622 0.000 0.851 96 A CB 0.592 18.625 19.000 -1.611 0.000 1.165 96 A HN 0.299 nan 8.150 nan 0.000 0.513 97 P HA 0.137 nan 4.420 nan 0.000 0.267 97 P C 1.112 178.330 177.300 -0.137 0.000 1.289 97 P CA 0.049 63.077 63.100 -0.120 0.000 0.866 97 P CB 0.267 32.022 31.700 0.092 0.000 1.309 98 L N 0.112 121.261 121.223 -0.124 0.000 2.127 98 L HA -0.116 4.215 4.340 -0.016 0.000 0.211 98 L C 2.278 178.845 176.870 -0.506 0.000 1.089 98 L CA 1.442 56.203 54.840 -0.132 0.000 0.757 98 L CB -0.788 41.304 42.059 0.054 0.000 0.899 98 L HN -0.028 nan 8.230 nan 0.000 0.434 99 A N -0.443 121.952 122.820 -0.708 0.000 2.248 99 A HA -0.083 4.228 4.320 -0.016 0.000 0.210 99 A C 2.048 179.223 177.584 -0.682 0.000 1.174 99 A CA 0.689 52.000 52.037 -1.209 0.000 0.750 99 A CB -0.575 18.048 19.000 -0.628 0.000 0.780 99 A HN 0.421 nan 8.150 nan 0.000 0.478 100 L N -1.109 119.876 121.223 -0.396 0.000 2.456 100 L HA -0.043 4.288 4.340 -0.016 0.000 0.224 100 L C 2.055 178.821 176.870 -0.173 0.000 1.148 100 L CA 0.542 55.257 54.840 -0.209 0.000 0.825 100 L CB -0.285 41.710 42.059 -0.107 0.000 0.937 100 L HN 0.464 nan 8.230 nan 0.000 0.450 101 M N -1.251 118.204 119.600 -0.242 0.000 2.561 101 M HA 0.065 4.536 4.480 -0.016 0.000 0.238 101 M C 2.157 178.490 176.300 0.054 0.000 1.131 101 M CA 0.208 55.482 55.300 -0.045 0.000 1.046 101 M CB -0.094 32.570 32.600 0.106 0.000 1.532 101 M HN 0.236 nan 8.290 nan 0.000 0.497 102 A N 0.964 123.728 122.820 -0.093 0.000 1.972 102 A HA -0.033 4.278 4.320 -0.016 0.000 0.219 102 A C 2.288 179.926 177.584 0.090 0.000 1.169 102 A CA 1.923 54.020 52.037 0.100 0.000 0.635 102 A CB -1.191 17.811 19.000 0.004 0.000 0.810 102 A HN 0.530 nan 8.150 nan 0.000 0.446 103 G N -0.832 107.984 108.800 0.025 0.000 2.446 103 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.217 103 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.217 103 G C 1.581 176.499 174.900 0.029 0.000 1.168 103 G CA 1.677 46.788 45.100 0.017 0.000 0.771 103 G HN 0.424 nan 8.290 nan 0.000 0.551 104 T N 1.659 116.236 114.554 0.038 0.000 2.759 104 T HA -0.004 4.336 4.350 -0.016 0.000 0.269 104 T C 2.791 177.511 174.700 0.033 0.000 1.042 104 T CA 1.530 63.648 62.100 0.029 0.000 1.140 104 T CB -0.376 68.511 68.868 0.033 0.000 0.864 104 T HN 0.401 nan 8.240 nan 0.000 0.455 105 A N 1.922 124.790 122.820 0.080 0.000 1.883 105 A HA -0.147 4.163 4.320 -0.016 0.000 0.217 105 A C 2.318 179.922 177.584 0.033 0.000 1.186 105 A CA 1.336 53.412 52.037 0.065 0.000 0.624 105 A CB -0.345 18.736 19.000 0.135 0.000 0.822 105 A HN 0.217 nan 8.150 nan 0.000 0.444 106 K N -0.213 120.213 120.400 0.043 0.000 2.147 106 K HA -0.138 4.172 4.320 -0.016 0.000 0.205 106 K C 2.116 178.720 176.600 0.006 0.000 1.049 106 K CA 1.604 57.906 56.287 0.024 0.000 0.936 106 K CB -0.372 32.145 32.500 0.029 0.000 0.722 106 K HN 0.717 nan 8.250 nan 0.000 0.446 107 Q N -0.299 119.502 119.800 0.002 0.000 2.172 107 Q HA -0.003 4.328 4.340 -0.016 0.000 0.200 107 Q C 1.890 177.876 176.000 -0.023 0.000 0.964 107 Q CA 1.155 56.951 55.803 -0.011 0.000 0.855 107 Q CB -0.032 28.698 28.738 -0.013 0.000 0.918 107 Q HN 0.273 nan 8.270 nan 0.000 0.444 108 A N -0.087 122.717 122.820 -0.027 0.000 2.167 108 A HA 0.198 4.508 4.320 -0.016 0.000 0.214 108 A C 1.530 179.092 177.584 -0.036 0.000 1.151 108 A CA 1.124 53.135 52.037 -0.044 0.000 0.735 108 A CB -0.117 18.849 19.000 -0.057 0.000 0.802 108 A HN 0.475 nan 8.150 nan 0.000 0.467 109 G N -2.628 106.158 108.800 -0.024 0.000 2.205 109 G HA2 0.206 4.156 3.960 -0.016 0.000 0.180 109 G HA3 0.206 4.156 3.960 -0.016 0.000 0.180 109 G C 0.324 175.213 174.900 -0.018 0.000 1.004 109 G CA 0.010 45.098 45.100 -0.021 0.000 0.670 109 G HN 1.439 nan 8.290 nan 0.000 0.496 110 A N 0.891 123.702 122.820 -0.016 0.000 2.488 110 A HA 0.628 4.938 4.320 -0.016 0.000 0.249 110 A C 1.571 179.152 177.584 -0.006 0.000 1.083 110 A CA 1.199 53.228 52.037 -0.014 0.000 0.768 110 A CB 0.367 19.360 19.000 -0.012 0.000 1.017 110 A HN 1.536 nan 8.150 nan 0.000 0.496 111 S N 1.229 116.922 115.700 -0.012 0.000 2.528 111 S HA 0.171 4.631 4.470 -0.016 0.000 0.219 111 S C 0.484 175.077 174.600 -0.012 0.000 0.985 111 S CA 0.510 58.703 58.200 -0.011 0.000 0.914 111 S CB -0.060 63.129 63.200 -0.017 0.000 0.776 111 S HN 0.738 nan 8.310 nan 0.000 0.526 112 K N 0.793 121.186 120.400 -0.013 0.000 2.535 112 K HA 0.521 4.831 4.320 -0.016 0.000 0.251 112 K C -2.117 174.484 176.600 0.002 0.000 0.942 112 K CA -0.545 55.732 56.287 -0.017 0.000 0.798 112 K CB 2.308 34.780 32.500 -0.047 0.000 1.267 112 K HN 0.016 nan 8.250 nan 0.000 0.434 113 V N 5.527 125.459 119.914 0.030 0.000 2.409 113 V HA 0.486 4.596 4.120 -0.016 0.000 0.291 113 V C -0.527 175.612 176.094 0.075 0.000 1.020 113 V CA -0.803 61.552 62.300 0.092 0.000 0.848 113 V CB 1.249 33.175 31.823 0.172 0.000 0.990 113 V HN 0.600 nan 8.190 nan 0.000 0.430 114 I N 3.794 124.425 120.570 0.102 0.000 2.493 114 I HA 0.843 5.004 4.170 -0.016 0.000 0.298 114 I C 0.238 176.540 176.117 0.310 0.000 0.998 114 I CA -0.375 60.964 61.300 0.066 0.000 1.137 114 I CB 2.000 39.894 38.000 -0.176 0.000 1.310 114 I HN 0.680 nan 8.210 nan 0.000 0.445 115 A N 3.514 126.458 122.820 0.208 0.000 2.374 115 A HA 0.821 5.132 4.320 -0.016 0.000 0.305 115 A C -0.789 176.884 177.584 0.148 0.000 1.053 115 A CA -0.524 51.667 52.037 0.257 0.000 0.726 115 A CB 1.289 20.349 19.000 0.099 0.000 1.229 115 A HN 0.556 nan 8.150 nan 0.000 0.431 116 S N 1.435 117.271 115.700 0.226 0.000 2.442 116 S HA 0.638 5.098 4.470 -0.016 0.000 0.297 116 S C 0.494 174.979 174.600 -0.191 0.000 1.131 116 S CA -0.230 58.008 58.200 0.063 0.000 1.092 116 S CB 1.115 64.464 63.200 0.248 0.000 0.998 116 S HN 0.998 nan 8.310 nan 0.000 0.478 117 T N 1.156 115.538 114.554 -0.287 0.000 2.934 117 T HA 0.595 4.935 4.350 -0.016 0.000 0.283 117 T C -0.057 174.338 174.700 -0.508 0.000 1.005 117 T CA -0.589 61.344 62.100 -0.278 0.000 1.041 117 T CB 1.026 69.753 68.868 -0.236 0.000 1.042 117 T HN 0.677 nan 8.240 nan 0.000 0.505 118 H N 0.794 119.883 119.070 0.031 0.000 5.185 118 H HA 0.408 4.954 4.556 -0.016 0.000 0.179 118 H C 1.897 177.298 175.328 0.121 0.000 1.316 118 H CA -0.091 55.966 56.048 0.016 0.000 0.320 118 H CB -0.045 29.627 29.762 -0.151 0.000 1.613 118 H HN 0.701 nan 8.280 nan 0.000 0.308 119 G N -0.547 108.346 108.800 0.156 0.000 2.510 119 G HA2 -0.071 3.879 3.960 -0.016 0.000 0.212 119 G HA3 -0.071 3.879 3.960 -0.016 0.000 0.212 119 G C 0.948 175.991 174.900 0.239 0.000 1.151 119 G CA 0.153 45.346 45.100 0.155 0.000 0.817 119 G HN 0.455 nan 8.290 nan 0.000 0.534 120 H N 0.435 119.655 119.070 0.250 0.000 2.421 120 H HA 0.007 4.553 4.556 -0.017 0.000 0.298 120 H C 2.353 177.891 175.328 0.349 0.000 1.087 120 H CA 1.143 57.358 56.048 0.279 0.000 1.330 120 H CB 0.353 30.259 29.762 0.241 0.000 1.388 120 H HN 0.285 nan 8.280 nan 0.000 0.526 121 E N 0.287 120.684 120.200 0.328 0.000 2.338 121 E HA -0.095 4.245 4.350 -0.016 0.000 0.197 121 E C 2.074 178.968 176.600 0.491 0.000 1.007 121 E CA 0.334 56.882 56.400 0.248 0.000 0.849 121 E CB 0.060 29.751 29.700 -0.016 0.000 0.774 121 E HN 0.251 nan 8.360 nan 0.000 0.506 122 V N 0.096 120.323 119.914 0.522 0.000 2.358 122 V HA -0.175 3.936 4.120 -0.016 0.000 0.246 122 V C 2.206 178.486 176.094 0.310 0.000 1.047 122 V CA 2.004 64.541 62.300 0.396 0.000 1.035 122 V CB -0.838 31.162 31.823 0.295 0.000 0.658 122 V HN 0.451 nan 8.190 nan 0.000 0.452 123 G N -1.626 107.378 108.800 0.339 0.000 2.422 123 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.218 123 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.218 123 G C 1.220 176.258 174.900 0.229 0.000 1.140 123 G CA 0.318 45.570 45.100 0.253 0.000 0.775 123 G HN 0.575 nan 8.290 nan 0.000 0.545 124 W N 1.573 122.926 121.300 0.087 0.000 2.525 124 W HA 0.105 4.755 4.660 -0.017 0.000 0.259 124 W C 2.647 179.166 176.519 0.000 0.000 1.253 124 W CA 0.987 58.348 57.345 0.027 0.000 1.262 124 W CB -0.090 29.372 29.460 0.003 0.000 1.122 124 W HN 0.108 nan 8.180 nan 0.000 0.607 125 S N -0.287 115.558 115.700 0.243 0.000 2.515 125 S HA -0.107 4.354 4.470 -0.016 0.000 0.231 125 S C 1.799 176.445 174.600 0.076 0.000 0.987 125 S CA 0.821 59.108 58.200 0.144 0.000 0.936 125 S CB -0.148 63.152 63.200 0.166 0.000 0.766 125 S HN 0.111 nan 8.310 nan 0.000 0.528 126 M N 0.419 120.055 119.600 0.060 0.000 2.556 126 M HA 0.321 4.791 4.480 -0.016 0.000 0.264 126 M C 0.530 176.825 176.300 -0.008 0.000 1.163 126 M CA 0.557 55.870 55.300 0.023 0.000 1.186 126 M CB -1.044 31.571 32.600 0.024 0.000 1.321 126 M HN 0.180 nan 8.290 nan 0.000 0.485 127 L N 1.241 122.441 121.223 -0.038 0.000 2.397 127 L HA 0.090 4.420 4.340 -0.016 0.000 0.271 127 L C -1.289 175.551 176.870 -0.050 0.000 1.148 127 L CA -1.504 53.297 54.840 -0.065 0.000 0.825 127 L CB 0.115 42.098 42.059 -0.125 0.000 1.117 127 L HN -0.025 nan 8.230 nan 0.000 0.456 128 P HA -0.123 nan 4.420 nan 0.000 0.214 128 P C 1.387 178.667 177.300 -0.033 0.000 1.162 128 P CA 1.222 64.303 63.100 -0.031 0.000 0.879 128 P CB 0.170 31.854 31.700 -0.028 0.000 0.786 129 G N -0.991 107.779 108.800 -0.049 0.000 2.408 129 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.217 129 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.217 129 G C 1.866 176.738 174.900 -0.048 0.000 1.150 129 G CA 0.933 46.005 45.100 -0.047 0.000 0.776 129 G HN 0.289 nan 8.290 nan 0.000 0.542 130 S N -0.149 115.490 115.700 -0.101 0.000 2.382 130 S HA -0.084 4.377 4.470 -0.016 0.000 0.228 130 S C 2.348 177.001 174.600 0.088 0.000 1.027 130 S CA 1.406 59.533 58.200 -0.122 0.000 0.991 130 S CB -0.216 62.783 63.200 -0.335 0.000 0.823 130 S HN 0.446 nan 8.310 nan 0.000 0.469 131 R N 0.177 120.692 120.500 0.025 0.000 2.115 131 R HA -0.046 4.285 4.340 -0.016 0.000 0.226 131 R C 2.703 178.995 176.300 -0.014 0.000 1.100 131 R CA 1.552 57.660 56.100 0.012 0.000 0.980 131 R CB -0.551 29.749 30.300 -0.001 0.000 0.875 131 R HN 0.572 nan 8.270 nan 0.000 0.445 132 Q N -0.238 119.562 119.800 -0.000 0.000 2.167 132 Q HA -0.050 4.281 4.340 -0.016 0.000 0.202 132 Q C 1.994 177.996 176.000 0.003 0.000 0.970 132 Q CA 1.792 57.593 55.803 -0.004 0.000 0.855 132 Q CB -0.525 28.212 28.738 -0.002 0.000 0.911 132 Q HN 0.455 nan 8.270 nan 0.000 0.438 133 S N 0.480 116.209 115.700 0.049 0.000 2.383 133 S HA -0.051 4.410 4.470 -0.016 0.000 0.227 133 S C 1.929 176.516 174.600 -0.021 0.000 1.026 133 S CA 1.125 59.371 58.200 0.076 0.000 0.981 133 S CB -0.136 63.220 63.200 0.260 0.000 0.818 133 S HN 0.489 nan 8.310 nan 0.000 0.472 134 L N 1.495 122.652 121.223 -0.110 0.000 2.093 134 L HA 0.039 4.369 4.340 -0.016 0.000 0.208 134 L C 2.413 179.078 176.870 -0.342 0.000 1.085 134 L CA 1.426 55.980 54.840 -0.477 0.000 0.755 134 L CB -0.714 40.882 42.059 -0.771 0.000 0.904 134 L HN 0.118 nan 8.230 nan 0.000 0.435 135 R N 0.120 120.531 120.500 -0.148 0.000 2.075 135 R HA -0.157 4.173 4.340 -0.016 0.000 0.232 135 R C 2.280 178.584 176.300 0.007 0.000 1.126 135 R CA 1.631 57.713 56.100 -0.030 0.000 0.963 135 R CB -0.334 29.959 30.300 -0.012 0.000 0.858 135 R HN 0.278 nan 8.270 nan 0.000 0.435 136 K N -0.172 120.220 120.400 -0.013 0.000 2.057 136 K HA -0.068 4.243 4.320 -0.016 0.000 0.207 136 K C 1.984 178.579 176.600 -0.009 0.000 1.049 136 K CA 1.657 57.936 56.287 -0.014 0.000 0.931 136 K CB -0.162 32.328 32.500 -0.017 0.000 0.714 136 K HN 0.191 nan 8.250 nan 0.000 0.440 137 I N 0.553 121.126 120.570 0.005 0.000 2.163 137 I HA -0.222 3.939 4.170 -0.016 0.000 0.243 137 I C 2.438 178.625 176.117 0.117 0.000 1.085 137 I CA 1.535 62.856 61.300 0.035 0.000 1.347 137 I CB -0.633 37.414 38.000 0.078 0.000 1.044 137 I HN 0.388 nan 8.210 nan 0.000 0.408 138 G N 0.384 109.331 108.800 0.245 0.000 2.442 138 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.219 138 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.219 138 G C 1.714 176.717 174.900 0.171 0.000 1.141 138 G CA 1.582 46.847 45.100 0.275 0.000 0.763 138 G HN 0.482 nan 8.290 nan 0.000 0.554 139 T N -1.634 112.942 114.554 0.037 0.000 2.995 139 T HA 0.068 4.408 4.350 -0.016 0.000 0.269 139 T C 1.874 176.372 174.700 -0.337 0.000 1.091 139 T CA 1.567 63.549 62.100 -0.198 0.000 1.128 139 T CB -0.037 68.737 68.868 -0.156 0.000 0.891 139 T HN 0.463 nan 8.240 nan 0.000 0.492 140 E N 0.091 120.237 120.200 -0.090 0.000 2.460 140 E HA 0.256 4.596 4.350 -0.016 0.000 0.200 140 E C -0.264 176.376 176.600 0.067 0.000 1.011 140 E CA -0.185 56.190 56.400 -0.042 0.000 0.912 140 E CB 0.886 30.565 29.700 -0.035 0.000 0.953 140 E HN 0.292 nan 8.360 nan 0.000 0.494 141 V N 2.222 122.202 119.914 0.110 0.000 2.427 141 V HA 0.034 4.145 4.120 -0.016 0.000 0.286 141 V C 0.494 176.638 176.094 0.085 0.000 1.034 141 V CA -0.255 62.099 62.300 0.089 0.000 0.893 141 V CB 1.708 33.541 31.823 0.017 0.000 0.982 141 V HN 0.102 nan 8.190 nan 0.000 0.452 142 D N 2.639 123.048 120.400 0.015 0.000 2.183 142 D HA 0.037 4.667 4.640 -0.016 0.000 0.205 142 D C 0.212 176.403 176.300 -0.182 0.000 0.962 142 D CA 1.155 55.099 54.000 -0.095 0.000 0.849 142 D CB 0.799 41.563 40.800 -0.060 0.000 0.978 142 D HN 0.328 nan 8.370 nan 0.000 0.488 143 V N 2.394 122.213 119.914 -0.158 0.000 2.483 143 V HA 0.245 4.355 4.120 -0.016 0.000 0.297 143 V C -0.564 175.399 176.094 -0.219 0.000 1.027 143 V CA -0.754 61.423 62.300 -0.204 0.000 0.855 143 V CB 3.048 34.764 31.823 -0.178 0.000 0.995 143 V HN 0.060 nan 8.190 nan 0.000 0.424 144 L N 5.844 126.874 121.223 -0.322 0.000 2.294 144 L HA 0.604 4.935 4.340 -0.016 0.000 0.283 144 L C 0.373 177.196 176.870 -0.079 0.000 1.015 144 L CA 0.130 54.783 54.840 -0.312 0.000 0.831 144 L CB 1.769 43.453 42.059 -0.625 0.000 1.217 144 L HN 0.922 nan 8.230 nan 0.000 0.420 145 T N 2.539 117.064 114.554 -0.048 0.000 2.922 145 T HA 0.599 4.940 4.350 -0.016 0.000 0.285 145 T C -0.534 174.251 174.700 0.142 0.000 1.005 145 T CA -0.362 61.737 62.100 -0.002 0.000 1.061 145 T CB 1.434 70.249 68.868 -0.088 0.000 1.007 145 T HN 0.477 nan 8.240 nan 0.000 0.502 146 Y N 1.050 121.443 120.300 0.155 0.000 2.553 146 Y HA 0.584 5.124 4.550 -0.016 0.000 0.347 146 Y C 0.806 176.854 175.900 0.247 0.000 1.019 146 Y CA -1.609 56.646 58.100 0.259 0.000 1.032 146 Y CB 0.969 39.667 38.460 0.397 0.000 1.284 146 Y HN 0.635 nan 8.280 nan 0.000 0.466 147 I N -0.074 120.724 120.570 0.380 0.000 2.584 147 I HA 0.210 4.371 4.170 -0.016 0.000 0.255 147 I C 0.246 176.673 176.117 0.516 0.000 1.145 147 I CA 0.734 62.228 61.300 0.322 0.000 1.462 147 I CB 0.088 38.266 38.000 0.295 0.000 1.102 147 I HN 0.550 nan 8.210 nan 0.000 0.433 148 S N -0.671 115.401 115.700 0.620 0.000 2.579 148 S HA 0.357 4.817 4.470 -0.016 0.000 0.272 148 S C 0.254 175.102 174.600 0.413 0.000 1.141 148 S CA -0.821 57.712 58.200 0.555 0.000 0.843 148 S CB 1.717 65.154 63.200 0.395 0.000 1.122 148 S HN 0.139 nan 8.310 nan 0.000 0.468 149 Q N 0.232 120.159 119.800 0.212 0.000 2.234 149 Q HA -0.119 4.212 4.340 -0.016 0.000 0.206 149 Q C 1.421 177.380 176.000 -0.068 0.000 0.980 149 Q CA 1.751 57.550 55.803 -0.008 0.000 0.869 149 Q CB -0.596 28.131 28.738 -0.017 0.000 0.912 149 Q HN 0.886 nan 8.270 nan 0.000 0.436 150 Y N 1.762 122.028 120.300 -0.057 0.000 2.163 150 Y HA -0.238 4.302 4.550 -0.015 0.000 0.288 150 Y C 2.564 178.357 175.900 -0.179 0.000 1.136 150 Y CA 2.272 60.320 58.100 -0.086 0.000 1.147 150 Y CB -0.385 38.067 38.460 -0.014 0.000 0.987 150 Y HN 0.260 nan 8.280 nan 0.000 0.509 151 T N -1.048 113.428 114.554 -0.130 0.000 2.777 151 T HA -0.229 4.111 4.350 -0.016 0.000 0.266 151 T C 1.866 175.866 174.700 -1.167 0.000 1.040 151 T CA 1.330 63.184 62.100 -0.411 0.000 1.141 151 T CB -1.047 67.830 68.868 0.015 0.000 0.868 151 T HN 0.331 nan 8.240 nan 0.000 0.444 152 L N 1.527 122.198 121.223 -0.921 0.000 1.971 152 L HA -0.037 4.294 4.340 -0.016 0.000 0.215 152 L C 2.883 179.265 176.870 -0.814 0.000 1.072 152 L CA 2.080 56.294 54.840 -1.044 0.000 0.758 152 L CB -0.806 40.607 42.059 -1.076 0.000 0.889 152 L HN 0.225 nan 8.230 nan 0.000 0.433 153 R N -1.128 119.009 120.500 -0.605 0.000 2.103 153 R HA -0.186 4.144 4.340 -0.016 0.000 0.242 153 R C 2.344 178.391 176.300 -0.421 0.000 1.142 153 R CA 1.449 57.282 56.100 -0.444 0.000 0.960 153 R CB -0.113 29.971 30.300 -0.361 0.000 0.858 153 R HN 0.330 nan 8.270 nan 0.000 0.439 154 R N -0.155 120.012 120.500 -0.555 0.000 2.092 154 R HA -0.133 4.198 4.340 -0.016 0.000 0.231 154 R C 1.985 178.201 176.300 -0.141 0.000 1.119 154 R CA 1.683 57.560 56.100 -0.373 0.000 0.970 154 R CB -0.341 29.714 30.300 -0.409 0.000 0.864 154 R HN 0.484 nan 8.270 nan 0.000 0.440 155 F N -1.429 118.508 119.950 -0.022 0.000 2.682 155 F HA 0.413 4.930 4.527 -0.016 0.000 0.308 155 F C 1.804 177.706 175.800 0.169 0.000 1.093 155 F CA -0.772 57.288 58.000 0.101 0.000 1.244 155 F CB 0.104 39.254 39.000 0.250 0.000 1.052 155 F HN -0.261 nan 8.300 nan 0.000 0.573 156 K N 1.803 122.355 120.400 0.254 0.000 2.044 156 K HA -0.216 4.094 4.320 -0.016 0.000 0.210 156 K C 2.280 178.973 176.600 0.155 0.000 1.049 156 K CA 2.199 58.531 56.287 0.074 0.000 0.927 156 K CB -0.237 32.056 32.500 -0.346 0.000 0.713 156 K HN 0.436 nan 8.250 nan 0.000 0.443 157 S N -0.273 115.479 115.700 0.087 0.000 2.453 157 S HA -0.015 4.445 4.470 -0.016 0.000 0.231 157 S C 2.058 176.724 174.600 0.110 0.000 1.005 157 S CA 0.707 58.956 58.200 0.082 0.000 0.949 157 S CB -0.012 63.204 63.200 0.027 0.000 0.774 157 S HN 0.378 nan 8.310 nan 0.000 0.510 158 A N 1.020 123.909 122.820 0.115 0.000 1.898 158 A HA 0.216 4.526 4.320 -0.016 0.000 0.216 158 A C 1.820 179.385 177.584 -0.032 0.000 1.181 158 A CA 0.979 53.019 52.037 0.005 0.000 0.620 158 A CB -0.963 17.993 19.000 -0.073 0.000 0.819 158 A HN 0.559 nan 8.150 nan 0.000 0.442 159 F N -0.376 119.678 119.950 0.173 0.000 2.325 159 F HA 0.288 4.805 4.527 -0.016 0.000 0.299 159 F C 1.798 177.718 175.800 0.200 0.000 1.090 159 F CA 0.881 58.990 58.000 0.183 0.000 1.392 159 F CB -0.186 38.984 39.000 0.284 0.000 1.053 159 F HN 0.520 nan 8.300 nan 0.000 0.521 160 G N 0.054 109.081 108.800 0.379 0.000 2.660 160 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.215 160 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.215 160 G C 0.587 175.705 174.900 0.363 0.000 1.345 160 G CA -0.104 45.165 45.100 0.282 0.000 0.877 160 G HN 0.434 nan 8.290 nan 0.000 0.549 161 S N -1.488 114.372 115.700 0.266 0.000 2.539 161 S HA 0.166 4.627 4.470 -0.016 0.000 0.221 161 S C 1.441 176.155 174.600 0.189 0.000 0.987 161 S CA 1.009 59.364 58.200 0.259 0.000 0.929 161 S CB 0.004 63.306 63.200 0.169 0.000 0.832 161 S HN 0.978 nan 8.310 nan 0.000 0.492 162 H N 3.568 122.691 119.070 0.088 0.000 2.321 162 H HA 0.098 4.644 4.556 -0.016 0.000 0.300 162 H C -1.713 173.585 175.328 -0.050 0.000 1.087 162 H CA 1.332 57.393 56.048 0.022 0.000 1.319 162 H CB -1.029 28.744 29.762 0.018 0.000 1.379 162 H HN 0.390 nan 8.280 nan 0.000 0.501 163 P HA 0.103 nan 4.420 nan 0.000 0.279 163 P C -0.632 176.370 177.300 -0.496 0.000 1.252 163 P CA -0.149 62.683 63.100 -0.447 0.000 0.811 163 P CB 1.159 32.563 31.700 -0.494 0.000 1.035 164 T N -1.213 113.112 114.554 -0.381 0.000 2.856 164 T HA 0.483 4.823 4.350 -0.016 0.000 0.292 164 T C -0.278 174.251 174.700 -0.285 0.000 0.980 164 T CA -0.401 61.568 62.100 -0.219 0.000 1.091 164 T CB -0.326 68.474 68.868 -0.113 0.000 0.936 164 T HN 0.091 nan 8.240 nan 0.000 0.503 165 F N 2.001 121.981 119.950 0.050 0.000 2.405 165 F HA 0.444 4.962 4.527 -0.016 0.000 0.355 165 F C 0.890 176.830 175.800 0.233 0.000 1.121 165 F CA -0.745 57.350 58.000 0.159 0.000 1.112 165 F CB 1.187 40.292 39.000 0.175 0.000 1.126 165 F HN 0.484 nan 8.300 nan 0.000 0.481 166 E N 1.987 122.356 120.200 0.281 0.000 2.210 166 E HA 0.100 4.440 4.350 -0.016 0.000 0.266 166 E C -0.889 175.500 176.600 -0.351 0.000 0.883 166 E CA -0.609 55.806 56.400 0.024 0.000 0.761 166 E CB 1.770 31.420 29.700 -0.083 0.000 1.156 166 E HN 0.623 nan 8.360 nan 0.000 0.412 167 H N 3.615 122.323 119.070 -0.603 0.000 2.944 167 H HA 0.178 4.725 4.556 -0.016 0.000 0.278 167 H C -0.777 174.301 175.328 -0.416 0.000 1.083 167 H CA -0.202 55.316 56.048 -0.884 0.000 1.479 167 H CB 0.425 29.901 29.762 -0.478 0.000 1.486 167 H HN 0.129 nan 8.280 nan 0.000 0.493 168 L N 9.882 130.770 121.223 -0.557 0.000 2.502 168 L HA 0.311 4.641 4.340 -0.016 0.000 0.249 168 L C -2.542 174.307 176.870 -0.036 0.000 1.446 168 L CA -1.538 53.125 54.840 -0.295 0.000 0.887 168 L CB 1.161 43.069 42.059 -0.252 0.000 1.126 168 L HN 0.537 nan 8.230 nan 0.000 0.509 169 P HA 0.169 nan 4.420 nan 0.000 0.276 169 P C -0.167 177.375 177.300 0.403 0.000 1.261 169 P CA -0.261 62.972 63.100 0.222 0.000 0.800 169 P CB 1.073 32.895 31.700 0.204 0.000 1.066 170 S N -0.493 115.490 115.700 0.472 0.000 2.568 170 S HA 0.361 4.822 4.470 -0.016 0.000 0.282 170 S C 0.810 175.208 174.600 -0.338 0.000 1.338 170 S CA 0.009 58.306 58.200 0.161 0.000 1.045 170 S CB -0.641 62.757 63.200 0.330 0.000 0.873 170 S HN 0.612 nan 8.310 nan 0.000 0.516 171 G N 1.478 109.415 108.800 -1.439 0.000 2.531 171 G HA2 0.578 4.528 3.960 -0.016 0.000 0.281 171 G HA3 0.578 4.528 3.960 -0.016 0.000 0.281 171 G C -0.887 173.261 174.900 -1.254 0.000 1.382 171 G CA -0.446 43.777 45.100 -1.461 0.000 1.045 171 G HN 0.895 nan 8.290 nan 0.000 0.533 172 V N -0.405 118.961 119.914 -0.914 0.000 2.760 172 V HA 0.406 4.517 4.120 -0.016 0.000 0.309 172 V C -1.319 174.731 176.094 -0.072 0.000 1.077 172 V CA -0.882 61.190 62.300 -0.380 0.000 0.910 172 V CB 1.971 33.614 31.823 -0.301 0.000 1.008 172 V HN 0.725 nan 8.190 nan 0.000 0.424 173 D N 4.277 124.894 120.400 0.362 0.000 2.342 173 D HA 0.087 4.717 4.640 -0.016 0.000 0.260 173 D C 1.020 177.517 176.300 0.327 0.000 1.278 173 D CA 0.388 54.666 54.000 0.463 0.000 0.910 173 D CB 1.521 42.619 40.800 0.497 0.000 1.079 173 D HN 0.558 nan 8.370 nan 0.000 0.496 174 V N 1.651 121.689 119.914 0.207 0.000 3.623 174 V HA 0.036 4.146 4.120 -0.016 0.000 0.271 174 V C 1.753 177.922 176.094 0.125 0.000 1.248 174 V CA 0.273 62.662 62.300 0.148 0.000 1.156 174 V CB -0.220 31.656 31.823 0.088 0.000 0.870 174 V HN 0.196 nan 8.190 nan 0.000 0.453 175 K N 0.252 120.730 120.400 0.129 0.000 2.284 175 K HA 0.261 4.571 4.320 -0.016 0.000 0.198 175 K C 2.156 178.789 176.600 0.056 0.000 1.048 175 K CA 1.029 57.366 56.287 0.083 0.000 0.987 175 K CB -0.016 32.529 32.500 0.074 0.000 0.800 175 K HN 0.625 nan 8.250 nan 0.000 0.486 176 R N -0.326 120.219 120.500 0.075 0.000 2.105 176 R HA 0.246 4.576 4.340 -0.016 0.000 0.214 176 R C -0.067 176.101 176.300 -0.220 0.000 1.091 176 R CA 0.791 56.857 56.100 -0.057 0.000 1.007 176 R CB 0.010 30.301 30.300 -0.014 0.000 0.912 176 R HN 0.230 nan 8.270 nan 0.000 0.450 177 F N 0.917 120.871 119.950 0.007 0.000 2.423 177 F HA 0.336 4.852 4.527 -0.017 0.000 0.356 177 F C 0.080 175.869 175.800 -0.019 0.000 1.170 177 F CA 0.202 58.183 58.000 -0.031 0.000 1.163 177 F CB 1.235 40.213 39.000 -0.037 0.000 1.318 177 F HN -0.141 nan 8.300 nan 0.000 0.569 178 T N 4.183 118.783 114.554 0.077 0.000 2.916 178 T HA 0.472 4.812 4.350 -0.016 0.000 0.305 178 T C -2.844 171.875 174.700 0.032 0.000 1.119 178 T CA -2.338 59.793 62.100 0.052 0.000 1.008 178 T CB 1.519 70.403 68.868 0.028 0.000 1.129 178 T HN 0.023 nan 8.240 nan 0.000 0.480 179 P HA 0.337 nan 4.420 nan 0.000 0.266 179 P C -1.146 176.163 177.300 0.015 0.000 1.195 179 P CA -0.237 62.878 63.100 0.026 0.000 0.768 179 P CB 0.308 32.024 31.700 0.027 0.000 0.838 180 A N 2.755 125.583 122.820 0.013 0.000 2.354 180 A HA 0.452 4.762 4.320 -0.016 0.000 0.269 180 A C 0.593 178.182 177.584 0.009 0.000 1.109 180 A CA -0.209 51.832 52.037 0.006 0.000 0.800 180 A CB -0.418 18.586 19.000 0.007 0.000 1.045 180 A HN 0.624 nan 8.150 nan 0.000 0.489 181 T N 1.106 115.663 114.554 0.005 0.000 2.903 181 T HA 0.245 4.585 4.350 -0.016 0.000 0.314 181 T C -1.789 172.916 174.700 0.009 0.000 1.078 181 T CA -0.797 61.307 62.100 0.007 0.000 1.114 181 T CB 0.247 69.118 68.868 0.004 0.000 0.987 181 T HN 0.393 nan 8.240 nan 0.000 0.548 182 P HA -0.167 nan 4.420 nan 0.000 0.217 182 P C 1.464 178.771 177.300 0.011 0.000 1.151 182 P CA 1.352 64.459 63.100 0.012 0.000 0.849 182 P CB 0.093 31.799 31.700 0.011 0.000 0.787 183 E N -0.320 119.885 120.200 0.008 0.000 2.031 183 E HA -0.219 4.121 4.350 -0.016 0.000 0.193 183 E C 1.475 178.078 176.600 0.005 0.000 0.994 183 E CA 1.554 57.957 56.400 0.006 0.000 0.800 183 E CB -0.451 29.252 29.700 0.003 0.000 0.752 183 E HN 0.102 nan 8.360 nan 0.000 0.447 184 D N 0.360 120.761 120.400 0.003 0.000 2.117 184 D HA -0.169 4.462 4.640 -0.016 0.000 0.197 184 D C 1.839 178.142 176.300 0.005 0.000 0.987 184 D CA 1.154 55.154 54.000 -0.001 0.000 0.829 184 D CB -0.258 40.537 40.800 -0.007 0.000 0.961 184 D HN 0.190 nan 8.370 nan 0.000 0.460 185 K N 0.454 120.861 120.400 0.011 0.000 2.063 185 K HA -0.128 4.182 4.320 -0.016 0.000 0.208 185 K C 2.186 178.804 176.600 0.029 0.000 1.048 185 K CA 1.389 57.689 56.287 0.022 0.000 0.928 185 K CB -0.135 32.380 32.500 0.024 0.000 0.713 185 K HN -0.082 nan 8.250 nan 0.000 0.442 186 S N -0.373 115.341 115.700 0.024 0.000 2.368 186 S HA -0.090 4.370 4.470 -0.016 0.000 0.224 186 S C 1.901 176.515 174.600 0.023 0.000 1.029 186 S CA 1.171 59.387 58.200 0.027 0.000 0.988 186 S CB -0.294 62.918 63.200 0.020 0.000 0.838 186 S HN 0.497 nan 8.310 nan 0.000 0.462 187 A N 0.353 123.181 122.820 0.012 0.000 1.930 187 A HA -0.025 4.286 4.320 -0.016 0.000 0.217 187 A C 2.320 179.903 177.584 -0.001 0.000 1.175 187 A CA 2.064 54.103 52.037 0.003 0.000 0.627 187 A CB -1.392 17.607 19.000 -0.002 0.000 0.815 187 A HN 0.556 nan 8.150 nan 0.000 0.443 188 T N -0.271 114.286 114.554 0.005 0.000 2.746 188 T HA -0.148 4.192 4.350 -0.016 0.000 0.267 188 T C 2.082 176.786 174.700 0.007 0.000 1.039 188 T CA 1.693 63.794 62.100 0.002 0.000 1.142 188 T CB -0.221 68.655 68.868 0.013 0.000 0.866 188 T HN 0.511 nan 8.240 nan 0.000 0.444 189 R N 0.847 121.374 120.500 0.046 0.000 2.081 189 R HA 0.005 4.336 4.340 -0.016 0.000 0.235 189 R C 2.582 178.893 176.300 0.019 0.000 1.131 189 R CA 1.222 57.383 56.100 0.101 0.000 0.960 189 R CB -0.103 30.289 30.300 0.154 0.000 0.856 189 R HN 0.350 nan 8.270 nan 0.000 0.436 190 K N 0.497 120.900 120.400 0.005 0.000 2.097 190 K HA -0.174 4.136 4.320 -0.016 0.000 0.206 190 K C 2.034 178.586 176.600 -0.079 0.000 1.049 190 K CA 1.159 57.431 56.287 -0.025 0.000 0.933 190 K CB -0.062 32.434 32.500 -0.007 0.000 0.717 190 K HN 0.062 nan 8.250 nan 0.000 0.442 191 K N 1.235 121.589 120.400 -0.077 0.000 2.103 191 K HA -0.129 4.182 4.320 -0.016 0.000 0.207 191 K C 1.710 178.206 176.600 -0.173 0.000 1.048 191 K CA 1.160 57.390 56.287 -0.096 0.000 0.930 191 K CB 0.008 32.468 32.500 -0.066 0.000 0.716 191 K HN 0.069 nan 8.250 nan 0.000 0.444 192 L N -0.599 120.457 121.223 -0.279 0.000 2.554 192 L HA 0.128 4.458 4.340 -0.016 0.000 0.226 192 L C 1.040 177.422 176.870 -0.814 0.000 1.137 192 L CA 0.485 54.995 54.840 -0.549 0.000 0.863 192 L CB 0.276 41.918 42.059 -0.696 0.000 0.985 192 L HN 0.531 nan 8.230 nan 0.000 0.451 193 G N -0.813 107.695 108.800 -0.487 0.000 2.132 193 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.228 193 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.228 193 G C -0.056 174.759 174.900 -0.141 0.000 1.000 193 G CA -0.338 44.580 45.100 -0.302 0.000 0.693 193 G HN 0.104 nan 8.290 nan 0.000 0.515 194 F N 0.281 120.231 119.950 0.000 0.000 2.585 194 F HA 0.888 5.404 4.527 -0.018 0.000 0.350 194 F C 1.006 176.806 175.800 -0.000 0.000 1.074 194 F CA -0.676 57.324 58.000 -0.001 0.000 1.032 194 F CB 0.923 39.922 39.000 -0.002 0.000 1.330 194 F HN 0.283 nan 8.300 nan 0.000 0.495 195 T N -3.569 111.118 114.554 0.222 0.000 2.762 195 T HA 0.334 4.674 4.350 -0.016 0.000 0.272 195 T C 0.209 174.960 174.700 0.086 0.000 0.982 195 T CA -0.560 61.608 62.100 0.113 0.000 1.013 195 T CB 1.088 69.999 68.868 0.072 0.000 1.309 195 T HN 0.283 nan 8.240 nan 0.000 0.572 196 D N 0.928 121.359 120.400 0.052 0.000 2.264 196 D HA -0.004 4.626 4.640 -0.016 0.000 0.208 196 D C 2.118 178.431 176.300 0.021 0.000 0.966 196 D CA 1.870 55.891 54.000 0.036 0.000 0.864 196 D CB -0.339 40.477 40.800 0.026 0.000 0.933 196 D HN 0.818 nan 8.370 nan 0.000 0.499 197 T N -3.068 111.495 114.554 0.015 0.000 3.044 197 T HA 0.042 4.382 4.350 -0.016 0.000 0.250 197 T C 0.920 175.603 174.700 -0.028 0.000 1.081 197 T CA -0.179 61.919 62.100 -0.004 0.000 1.040 197 T CB -0.250 68.616 68.868 -0.002 0.000 0.962 197 T HN -0.181 nan 8.240 nan 0.000 0.506 198 T N 5.204 119.735 114.554 -0.038 0.000 2.831 198 T HA 0.251 4.591 4.350 -0.016 0.000 0.291 198 T C -2.642 171.971 174.700 -0.145 0.000 0.981 198 T CA -0.730 61.296 62.100 -0.123 0.000 1.174 198 T CB 0.490 69.232 68.868 -0.210 0.000 0.929 198 T HN 0.229 nan 8.240 nan 0.000 0.532 199 P HA 0.318 nan 4.420 nan 0.000 0.276 199 P C -0.973 176.215 177.300 -0.187 0.000 1.253 199 P CA -0.344 62.678 63.100 -0.130 0.000 0.766 199 P CB 0.523 32.161 31.700 -0.104 0.000 0.845 200 V N 6.009 125.841 119.914 -0.136 0.000 2.407 200 V HA 0.379 4.489 4.120 -0.016 0.000 0.291 200 V C 0.204 176.256 176.094 -0.069 0.000 1.018 200 V CA -0.465 61.753 62.300 -0.136 0.000 0.842 200 V CB 1.426 33.199 31.823 -0.083 0.000 0.996 200 V HN 0.384 nan 8.190 nan 0.000 0.426 201 I N 4.135 124.656 120.570 -0.083 0.000 2.354 201 I HA 0.743 4.903 4.170 -0.016 0.000 0.292 201 I C 0.423 176.500 176.117 -0.066 0.000 0.989 201 I CA -0.350 60.908 61.300 -0.069 0.000 1.188 201 I CB 1.754 39.699 38.000 -0.093 0.000 1.342 201 I HN 0.662 nan 8.210 nan 0.000 0.457 202 A N 5.443 128.236 122.820 -0.046 0.000 2.318 202 A HA 0.621 4.932 4.320 -0.016 0.000 0.324 202 A C -0.916 176.541 177.584 -0.211 0.000 1.170 202 A CA -0.442 51.579 52.037 -0.026 0.000 0.810 202 A CB 1.340 20.417 19.000 0.128 0.000 1.198 202 A HN 0.831 nan 8.150 nan 0.000 0.484 203 C N 4.031 123.217 119.300 -0.189 0.000 2.356 203 C HA 0.601 5.052 4.460 -0.016 0.000 0.324 203 C C -1.066 173.892 174.990 -0.054 0.000 1.167 203 C CA -1.024 57.813 59.018 -0.302 0.000 1.420 203 C CB -0.471 27.111 27.740 -0.263 0.000 2.036 203 C HN 0.800 nan 8.230 nan 0.000 0.435 204 N N 3.983 122.765 118.700 0.137 0.000 2.444 204 N HA 0.689 5.420 4.740 -0.016 0.000 0.262 204 N C -0.863 174.735 175.510 0.148 0.000 0.974 204 N CA -0.038 53.126 53.050 0.190 0.000 0.933 204 N CB 1.793 40.438 38.487 0.264 0.000 1.137 204 N HN 0.723 nan 8.380 nan 0.000 0.498 205 S N 0.379 116.130 115.700 0.085 0.000 2.683 205 S HA 0.213 4.674 4.470 -0.016 0.000 0.278 205 S C -0.731 173.909 174.600 0.066 0.000 1.059 205 S CA -0.877 57.359 58.200 0.060 0.000 0.847 205 S CB 1.507 64.724 63.200 0.028 0.000 1.078 205 S HN 0.468 nan 8.310 nan 0.000 0.456 206 R N 1.053 121.591 120.500 0.063 0.000 2.640 206 R HA 0.172 4.502 4.340 -0.016 0.000 0.270 206 R C -0.331 176.022 176.300 0.088 0.000 1.024 206 R CA 0.196 56.340 56.100 0.072 0.000 1.085 206 R CB -0.002 30.335 30.300 0.062 0.000 0.963 206 R HN 0.439 nan 8.270 nan 0.000 0.426 207 L N 4.611 125.903 121.223 0.116 0.000 2.404 207 L HA 0.176 4.507 4.340 -0.016 0.000 0.277 207 L C -0.167 176.815 176.870 0.186 0.000 1.184 207 L CA -0.409 54.535 54.840 0.172 0.000 1.013 207 L CB -0.266 41.908 42.059 0.192 0.000 1.318 207 L HN 0.381 nan 8.230 nan 0.000 0.435 208 V N 0.298 120.284 119.914 0.119 0.000 2.925 208 V HA 0.477 4.587 4.120 -0.016 0.000 0.311 208 V C -2.240 173.736 176.094 -0.197 0.000 1.104 208 V CA -1.810 60.470 62.300 -0.032 0.000 0.954 208 V CB 1.962 33.765 31.823 -0.033 0.000 1.022 208 V HN 0.122 nan 8.190 nan 0.000 0.427 209 P HA -0.207 nan 4.420 nan 0.000 0.216 209 P C 1.611 178.795 177.300 -0.193 0.000 1.154 209 P CA 2.442 65.148 63.100 -0.657 0.000 0.865 209 P CB -0.031 31.253 31.700 -0.693 0.000 0.789 210 R N -0.539 119.883 120.500 -0.129 0.000 2.235 210 R HA 0.005 4.335 4.340 -0.016 0.000 0.213 210 R C 1.587 177.881 176.300 -0.011 0.000 1.059 210 R CA 0.956 57.026 56.100 -0.050 0.000 0.997 210 R CB -0.667 29.613 30.300 -0.032 0.000 0.884 210 R HN 0.058 nan 8.270 nan 0.000 0.462 211 K N 0.577 120.976 120.400 -0.002 0.000 2.365 211 K HA 0.025 4.335 4.320 -0.016 0.000 0.199 211 K C 1.098 177.712 176.600 0.022 0.000 1.045 211 K CA 1.020 57.317 56.287 0.017 0.000 0.962 211 K CB -0.066 32.447 32.500 0.021 0.000 0.759 211 K HN 0.565 nan 8.250 nan 0.000 0.469 212 G N 1.902 110.723 108.800 0.036 0.000 2.137 212 G HA2 -0.311 3.640 3.960 -0.016 0.000 0.237 212 G HA3 -0.311 3.640 3.960 -0.016 0.000 0.237 212 G C 0.614 175.537 174.900 0.040 0.000 1.002 212 G CA 0.656 45.781 45.100 0.041 0.000 0.702 212 G HN 0.314 nan 8.290 nan 0.000 0.515 213 Q N 0.360 120.200 119.800 0.068 0.000 2.170 213 Q HA 0.029 4.359 4.340 -0.016 0.000 0.203 213 Q C 2.278 178.321 176.000 0.072 0.000 0.976 213 Q CA 2.066 57.899 55.803 0.050 0.000 0.858 213 Q CB -0.152 28.636 28.738 0.083 0.000 0.907 213 Q HN 0.771 nan 8.270 nan 0.000 0.433 214 D N -0.536 119.952 120.400 0.147 0.000 2.117 214 D HA -0.133 4.497 4.640 -0.016 0.000 0.197 214 D C 1.514 177.856 176.300 0.070 0.000 0.987 214 D CA 1.583 55.661 54.000 0.131 0.000 0.829 214 D CB -0.630 40.314 40.800 0.241 0.000 0.961 214 D HN 0.014 nan 8.370 nan 0.000 0.460 215 S N -0.092 115.643 115.700 0.057 0.000 2.368 215 S HA -0.064 4.397 4.470 -0.016 0.000 0.225 215 S C 1.776 176.378 174.600 0.003 0.000 1.030 215 S CA 0.430 58.645 58.200 0.026 0.000 0.999 215 S CB -0.294 62.918 63.200 0.020 0.000 0.844 215 S HN 0.116 nan 8.310 nan 0.000 0.459 216 L N 1.633 122.850 121.223 -0.011 0.000 2.012 216 L HA -0.007 4.324 4.340 -0.016 0.000 0.210 216 L C 2.086 178.934 176.870 -0.037 0.000 1.073 216 L CA 1.485 56.301 54.840 -0.039 0.000 0.748 216 L CB -1.024 40.993 42.059 -0.069 0.000 0.891 216 L HN 0.309 nan 8.230 nan 0.000 0.431 217 I N -0.896 119.659 120.570 -0.024 0.000 2.286 217 I HA -0.333 3.827 4.170 -0.016 0.000 0.248 217 I C 2.213 178.326 176.117 -0.007 0.000 1.115 217 I CA 1.233 62.522 61.300 -0.018 0.000 1.392 217 I CB -0.233 37.772 38.000 0.008 0.000 1.065 217 I HN 0.243 nan 8.210 nan 0.000 0.418 218 K N 0.491 120.892 120.400 0.002 0.000 2.365 218 K HA 0.018 4.329 4.320 -0.016 0.000 0.199 218 K C 1.938 178.535 176.600 -0.004 0.000 1.045 218 K CA 0.970 57.260 56.287 0.004 0.000 0.962 218 K CB -0.012 32.496 32.500 0.013 0.000 0.759 218 K HN 0.287 nan 8.250 nan 0.000 0.469 219 A N 0.476 123.288 122.820 -0.012 0.000 2.132 219 A HA 0.015 4.325 4.320 -0.016 0.000 0.213 219 A C 1.873 179.442 177.584 -0.024 0.000 1.154 219 A CA 0.450 52.477 52.037 -0.018 0.000 0.753 219 A CB -0.090 18.896 19.000 -0.022 0.000 0.826 219 A HN 0.069 nan 8.150 nan 0.000 0.469 220 M N -0.128 119.455 119.600 -0.027 0.000 2.117 220 M HA -0.061 4.410 4.480 -0.016 0.000 0.262 220 M C -0.531 175.754 176.300 -0.025 0.000 1.065 220 M CA 1.339 56.619 55.300 -0.033 0.000 1.114 220 M CB -2.277 30.300 32.600 -0.039 0.000 1.361 220 M HN 0.095 nan 8.290 nan 0.000 0.408 221 P HA -0.194 nan 4.420 nan 0.000 0.216 221 P C 1.600 178.890 177.300 -0.015 0.000 1.157 221 P CA 1.466 64.558 63.100 -0.013 0.000 0.880 221 P CB -0.195 31.500 31.700 -0.008 0.000 0.791 222 Q N -0.966 118.825 119.800 -0.016 0.000 2.079 222 Q HA -0.097 4.234 4.340 -0.016 0.000 0.200 222 Q C 2.119 178.106 176.000 -0.021 0.000 0.974 222 Q CA 1.255 57.048 55.803 -0.016 0.000 0.840 222 Q CB -0.656 28.073 28.738 -0.015 0.000 0.898 222 Q HN 0.101 nan 8.270 nan 0.000 0.430 223 V N 1.156 121.054 119.914 -0.026 0.000 2.255 223 V HA -0.295 3.816 4.120 -0.016 0.000 0.247 223 V C 2.161 178.235 176.094 -0.034 0.000 1.051 223 V CA 1.777 64.057 62.300 -0.033 0.000 1.018 223 V CB -0.528 31.270 31.823 -0.042 0.000 0.641 223 V HN 0.344 nan 8.190 nan 0.000 0.445 224 I N 0.488 121.038 120.570 -0.034 0.000 2.208 224 I HA -0.257 3.903 4.170 -0.016 0.000 0.245 224 I C 2.674 178.775 176.117 -0.025 0.000 1.097 224 I CA 1.510 62.791 61.300 -0.033 0.000 1.363 224 I CB -0.627 37.356 38.000 -0.028 0.000 1.051 224 I HN 0.286 nan 8.210 nan 0.000 0.413 225 A N 0.684 123.492 122.820 -0.020 0.000 1.908 225 A HA -0.212 4.098 4.320 -0.016 0.000 0.218 225 A C 2.516 180.090 177.584 -0.017 0.000 1.181 225 A CA 2.128 54.155 52.037 -0.016 0.000 0.627 225 A CB -0.862 18.130 19.000 -0.013 0.000 0.818 225 A HN 0.450 nan 8.150 nan 0.000 0.445 226 A N -1.422 121.386 122.820 -0.020 0.000 1.897 226 A HA 0.060 4.370 4.320 -0.016 0.000 0.215 226 A C 1.291 178.861 177.584 -0.024 0.000 1.181 226 A CA 0.761 52.785 52.037 -0.020 0.000 0.620 226 A CB 0.015 19.002 19.000 -0.021 0.000 0.821 226 A HN 0.282 nan 8.150 nan 0.000 0.443 227 R N -0.907 119.575 120.500 -0.030 0.000 2.513 227 R HA 0.291 4.622 4.340 -0.016 0.000 0.283 227 R C -2.616 173.659 176.300 -0.042 0.000 1.535 227 R CA -2.058 54.020 56.100 -0.037 0.000 1.315 227 R CB 0.337 30.610 30.300 -0.045 0.000 1.163 227 R HN 0.156 nan 8.270 nan 0.000 0.573 228 P HA -0.187 nan 4.420 nan 0.000 0.218 228 P C 0.568 177.844 177.300 -0.040 0.000 1.146 228 P CA 1.408 64.490 63.100 -0.030 0.000 0.820 228 P CB 0.300 31.988 31.700 -0.020 0.000 0.778 229 D N -1.767 118.601 120.400 -0.053 0.000 2.342 229 D HA 0.140 4.771 4.640 -0.016 0.000 0.221 229 D C 0.366 176.585 176.300 -0.134 0.000 1.101 229 D CA -0.367 53.587 54.000 -0.076 0.000 0.837 229 D CB -0.727 40.034 40.800 -0.065 0.000 0.938 229 D HN -0.009 nan 8.370 nan 0.000 0.508 230 A N 0.586 123.335 122.820 -0.117 0.000 2.477 230 A HA 0.294 4.604 4.320 -0.016 0.000 0.246 230 A C 0.207 177.685 177.584 -0.177 0.000 1.078 230 A CA -0.055 51.895 52.037 -0.145 0.000 0.770 230 A CB 0.376 19.315 19.000 -0.101 0.000 1.011 230 A HN 0.135 nan 8.150 nan 0.000 0.494 231 Q N 1.155 120.809 119.800 -0.243 0.000 2.321 231 Q HA 0.395 4.725 4.340 -0.016 0.000 0.270 231 Q C -1.499 174.400 176.000 -0.168 0.000 1.032 231 Q CA -0.706 54.951 55.803 -0.244 0.000 0.784 231 Q CB 2.020 30.460 28.738 -0.497 0.000 1.264 231 Q HN 0.643 nan 8.270 nan 0.000 0.448 232 L N 3.941 125.087 121.223 -0.129 0.000 2.257 232 L HA 0.378 4.708 4.340 -0.016 0.000 0.290 232 L C -1.161 175.632 176.870 -0.128 0.000 1.044 232 L CA -0.081 54.681 54.840 -0.131 0.000 0.810 232 L CB 0.458 42.429 42.059 -0.147 0.000 1.193 232 L HN 0.511 nan 8.230 nan 0.000 0.425 233 L N 6.913 128.085 121.223 -0.086 0.000 2.257 233 L HA 0.421 4.751 4.340 -0.016 0.000 0.290 233 L C -0.336 176.471 176.870 -0.105 0.000 1.044 233 L CA -0.309 54.499 54.840 -0.055 0.000 0.810 233 L CB 0.956 43.039 42.059 0.041 0.000 1.193 233 L HN 0.562 nan 8.230 nan 0.000 0.425 234 I N 4.425 124.890 120.570 -0.174 0.000 2.306 234 I HA 0.234 4.394 4.170 -0.016 0.000 0.288 234 I C -0.343 175.758 176.117 -0.027 0.000 1.036 234 I CA -0.396 60.811 61.300 -0.156 0.000 1.221 234 I CB 1.479 39.272 38.000 -0.345 0.000 1.385 234 I HN 0.259 nan 8.210 nan 0.000 0.472 235 V N 6.150 126.075 119.914 0.019 0.000 2.370 235 V HA 0.928 5.038 4.120 -0.016 0.000 0.283 235 V C 0.454 176.596 176.094 0.080 0.000 1.023 235 V CA -0.295 62.042 62.300 0.062 0.000 0.857 235 V CB 0.911 32.779 31.823 0.075 0.000 0.985 235 V HN 1.011 nan 8.190 nan 0.000 0.443 236 G N 3.752 112.608 108.800 0.093 0.000 2.351 236 G HA2 0.385 4.336 3.960 -0.016 0.000 0.353 236 G HA3 0.385 4.336 3.960 -0.016 0.000 0.353 236 G C -0.768 174.196 174.900 0.105 0.000 1.358 236 G CA -0.207 44.950 45.100 0.096 0.000 0.995 236 G HN 1.184 nan 8.290 nan 0.000 0.611 237 S N -1.217 114.540 115.700 0.094 0.000 2.634 237 S HA 1.066 5.527 4.470 -0.016 0.000 0.296 237 S C 0.167 174.821 174.600 0.089 0.000 1.104 237 S CA 0.282 58.535 58.200 0.089 0.000 0.920 237 S CB 2.126 65.367 63.200 0.069 0.000 1.111 237 S HN 2.797 nan 8.310 nan 0.000 0.493 238 G N 0.445 109.297 108.800 0.087 0.000 2.328 238 G HA2 0.320 4.270 3.960 -0.016 0.000 0.299 238 G HA3 0.320 4.270 3.960 -0.016 0.000 0.299 238 G C -0.030 174.929 174.900 0.099 0.000 1.435 238 G CA -0.270 44.885 45.100 0.092 0.000 0.865 238 G HN 0.896 nan 8.290 nan 0.000 0.601 239 R N -1.223 119.339 120.500 0.102 0.000 2.152 239 R HA -0.087 4.244 4.340 -0.016 0.000 0.232 239 R C 1.580 177.975 176.300 0.159 0.000 1.117 239 R CA 1.759 57.920 56.100 0.103 0.000 0.981 239 R CB -0.226 30.126 30.300 0.087 0.000 0.870 239 R HN 0.402 nan 8.270 nan 0.000 0.451 240 Y N 2.088 122.402 120.300 0.024 0.000 2.529 240 Y HA 0.071 4.615 4.550 -0.010 0.000 0.290 240 Y C 1.990 177.904 175.900 0.023 0.000 1.177 240 Y CA -0.183 57.932 58.100 0.026 0.000 1.305 240 Y CB -0.063 38.420 38.460 0.039 0.000 1.047 240 Y HN 0.228 nan 8.280 nan 0.000 0.522 241 E N -0.283 119.943 120.200 0.043 0.000 2.086 241 E HA -0.277 4.064 4.350 -0.016 0.000 0.200 241 E C 2.253 178.726 176.600 -0.211 0.000 1.012 241 E CA 2.105 58.467 56.400 -0.063 0.000 0.812 241 E CB -0.030 29.643 29.700 -0.045 0.000 0.743 241 E HN 0.540 nan 8.360 nan 0.000 0.453 242 S N -0.602 114.999 115.700 -0.165 0.000 2.383 242 S HA -0.123 4.337 4.470 -0.016 0.000 0.227 242 S C 2.055 176.529 174.600 -0.211 0.000 1.026 242 S CA 1.612 59.703 58.200 -0.182 0.000 0.981 242 S CB -0.594 62.542 63.200 -0.107 0.000 0.818 242 S HN 0.222 nan 8.310 nan 0.000 0.472 243 T N 3.043 117.436 114.554 -0.267 0.000 2.821 243 T HA 0.150 4.490 4.350 -0.016 0.000 0.267 243 T C 1.750 176.231 174.700 -0.366 0.000 1.046 243 T CA 1.282 63.174 62.100 -0.347 0.000 1.139 243 T CB -0.488 68.053 68.868 -0.545 0.000 0.871 243 T HN 0.299 nan 8.240 nan 0.000 0.454 244 L N 0.431 121.412 121.223 -0.403 0.000 2.017 244 L HA -0.073 4.258 4.340 -0.016 0.000 0.208 244 L C 2.954 179.830 176.870 0.011 0.000 1.073 244 L CA 1.391 56.152 54.840 -0.132 0.000 0.745 244 L CB -0.490 41.622 42.059 0.089 0.000 0.894 244 L HN 0.159 nan 8.230 nan 0.000 0.432 245 R N -0.470 119.861 120.500 -0.281 0.000 2.105 245 R HA -0.178 4.152 4.340 -0.016 0.000 0.239 245 R C 2.429 178.657 176.300 -0.120 0.000 1.135 245 R CA 1.212 57.093 56.100 -0.365 0.000 0.967 245 R CB -0.314 29.661 30.300 -0.542 0.000 0.861 245 R HN 0.307 nan 8.270 nan 0.000 0.442 246 R N 0.517 120.946 120.500 -0.118 0.000 2.075 246 R HA -0.104 4.226 4.340 -0.016 0.000 0.232 246 R C 1.957 178.239 176.300 -0.030 0.000 1.126 246 R CA 1.023 57.082 56.100 -0.069 0.000 0.963 246 R CB -0.076 30.177 30.300 -0.077 0.000 0.858 246 R HN 0.067 nan 8.270 nan 0.000 0.435 247 L N 0.603 121.809 121.223 -0.029 0.000 2.083 247 L HA -0.072 4.259 4.340 -0.016 0.000 0.209 247 L C 2.101 178.992 176.870 0.037 0.000 1.083 247 L CA 1.892 56.733 54.840 0.002 0.000 0.752 247 L CB -0.863 41.194 42.059 -0.004 0.000 0.899 247 L HN 0.215 nan 8.230 nan 0.000 0.433 248 A N -2.276 120.595 122.820 0.086 0.000 2.259 248 A HA 0.029 4.339 4.320 -0.016 0.000 0.208 248 A C 2.055 179.691 177.584 0.088 0.000 1.201 248 A CA 0.824 52.933 52.037 0.119 0.000 0.824 248 A CB -0.736 18.428 19.000 0.274 0.000 0.838 248 A HN 0.388 nan 8.150 nan 0.000 0.485 249 T N 0.559 115.142 114.554 0.048 0.000 2.684 249 T HA -0.137 4.203 4.350 -0.016 0.000 0.267 249 T C 1.226 175.943 174.700 0.028 0.000 1.036 249 T CA 1.789 63.906 62.100 0.030 0.000 1.148 249 T CB -0.245 68.627 68.868 0.008 0.000 0.863 249 T HN 0.499 nan 8.240 nan 0.000 0.436 250 D N 0.868 121.281 120.400 0.022 0.000 2.347 250 D HA 0.022 4.652 4.640 -0.016 0.000 0.213 250 D C 1.629 177.939 176.300 0.017 0.000 0.985 250 D CA 0.480 54.490 54.000 0.016 0.000 0.879 250 D CB 0.186 40.992 40.800 0.010 0.000 0.919 250 D HN 0.441 nan 8.370 nan 0.000 0.526 251 V N -1.135 118.793 119.914 0.023 0.000 3.214 251 V HA 0.144 4.254 4.120 -0.016 0.000 0.330 251 V C 1.864 177.974 176.094 0.028 0.000 1.403 251 V CA 0.212 62.522 62.300 0.016 0.000 1.143 251 V CB -0.005 31.821 31.823 0.004 0.000 1.098 251 V HN -0.039 nan 8.190 nan 0.000 0.463 252 S N -0.167 115.560 115.700 0.046 0.000 2.419 252 S HA -0.286 4.174 4.470 -0.016 0.000 0.235 252 S C 1.780 176.418 174.600 0.062 0.000 1.019 252 S CA 1.761 60.004 58.200 0.072 0.000 0.982 252 S CB -0.520 62.722 63.200 0.070 0.000 0.789 252 S HN 0.685 nan 8.310 nan 0.000 0.490 253 Q N 0.811 120.636 119.800 0.042 0.000 2.369 253 Q HA 0.102 4.432 4.340 -0.016 0.000 0.206 253 Q C 0.660 176.681 176.000 0.035 0.000 0.963 253 Q CA 0.974 56.802 55.803 0.041 0.000 0.894 253 Q CB -0.047 28.708 28.738 0.029 0.000 0.965 253 Q HN 0.691 nan 8.270 nan 0.000 0.475 254 N N -1.518 117.189 118.700 0.013 0.000 2.184 254 N HA 0.114 4.844 4.740 -0.016 0.000 0.206 254 N C -1.344 174.142 175.510 -0.040 0.000 1.151 254 N CA -0.004 53.035 53.050 -0.019 0.000 0.878 254 N CB 1.734 40.198 38.487 -0.038 0.000 1.014 254 N HN -0.152 nan 8.380 nan 0.000 0.512 255 V N 1.317 121.215 119.914 -0.027 0.000 2.487 255 V HA 0.387 4.498 4.120 -0.016 0.000 0.298 255 V C -0.586 175.456 176.094 -0.087 0.000 1.028 255 V CA -0.849 61.386 62.300 -0.108 0.000 0.860 255 V CB 1.907 33.641 31.823 -0.149 0.000 0.991 255 V HN -0.038 nan 8.190 nan 0.000 0.427 256 K N 4.626 124.945 120.400 -0.135 0.000 2.339 256 K HA 0.501 4.811 4.320 -0.016 0.000 0.264 256 K C -1.132 175.365 176.600 -0.171 0.000 0.986 256 K CA -0.283 55.980 56.287 -0.040 0.000 0.866 256 K CB 1.774 34.322 32.500 0.080 0.000 1.103 256 K HN 0.476 nan 8.250 nan 0.000 0.441 257 F N 3.695 123.663 119.950 0.031 0.000 2.406 257 F HA 0.182 4.708 4.527 -0.001 0.000 0.358 257 F C 1.489 177.304 175.800 0.024 0.000 1.161 257 F CA -0.325 57.689 58.000 0.022 0.000 1.185 257 F CB 0.272 39.278 39.000 0.010 0.000 1.421 257 F HN 0.327 nan 8.300 nan 0.000 0.576 258 L N 2.669 123.971 121.223 0.131 0.000 2.554 258 L HA 0.214 4.545 4.340 -0.016 0.000 0.226 258 L C 1.524 178.451 176.870 0.095 0.000 1.137 258 L CA 0.400 55.295 54.840 0.092 0.000 0.863 258 L CB -0.994 41.100 42.059 0.057 0.000 0.985 258 L HN 0.844 nan 8.230 nan 0.000 0.451 259 G N 0.883 109.758 108.800 0.125 0.000 2.698 259 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.233 259 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.233 259 G C -0.179 174.773 174.900 0.085 0.000 1.352 259 G CA -0.440 44.722 45.100 0.102 0.000 0.879 259 G HN 0.282 nan 8.290 nan 0.000 0.567 260 R N -0.155 120.389 120.500 0.074 0.000 2.248 260 R HA 0.442 4.773 4.340 -0.016 0.000 0.328 260 R C 0.527 176.866 176.300 0.066 0.000 1.067 260 R CA -0.339 55.805 56.100 0.072 0.000 0.924 260 R CB -0.172 30.169 30.300 0.067 0.000 1.013 260 R HN 0.426 nan 8.270 nan 0.000 0.454 261 L N 2.717 123.982 121.223 0.070 0.000 2.379 261 L HA 0.296 4.626 4.340 -0.016 0.000 0.269 261 L C 1.070 177.984 176.870 0.072 0.000 1.084 261 L CA -0.442 54.434 54.840 0.060 0.000 0.802 261 L CB 1.177 43.267 42.059 0.050 0.000 1.175 261 L HN 0.675 nan 8.230 nan 0.000 0.448 262 E N 0.680 120.916 120.200 0.061 0.000 2.437 262 E HA -0.140 4.200 4.350 -0.016 0.000 0.263 262 E C 0.449 177.113 176.600 0.107 0.000 1.030 262 E CA 0.178 56.627 56.400 0.082 0.000 0.934 262 E CB -0.032 29.702 29.700 0.058 0.000 0.943 262 E HN 0.592 nan 8.360 nan 0.000 0.444 263 Y N 0.952 121.254 120.300 0.004 0.000 2.069 263 Y HA -0.299 4.240 4.550 -0.017 0.000 0.278 263 Y C 2.561 178.432 175.900 -0.049 0.000 1.175 263 Y CA 3.210 61.306 58.100 -0.008 0.000 1.134 263 Y CB -0.200 38.252 38.460 -0.012 0.000 0.965 263 Y HN 0.697 nan 8.280 nan 0.000 0.498 264 Q N 0.044 119.790 119.800 -0.090 0.000 2.172 264 Q HA -0.132 4.199 4.340 -0.016 0.000 0.200 264 Q C 1.804 177.715 176.000 -0.149 0.000 0.964 264 Q CA 1.864 57.548 55.803 -0.200 0.000 0.855 264 Q CB -0.495 28.195 28.738 -0.081 0.000 0.918 264 Q HN 0.543 nan 8.270 nan 0.000 0.444 265 D N -1.045 119.314 120.400 -0.069 0.000 2.178 265 D HA -0.143 4.487 4.640 -0.016 0.000 0.202 265 D C 1.686 177.960 176.300 -0.044 0.000 0.974 265 D CA 0.865 54.839 54.000 -0.044 0.000 0.841 265 D CB -0.030 40.763 40.800 -0.012 0.000 0.953 265 D HN 0.265 nan 8.370 nan 0.000 0.478 266 M N -0.030 119.540 119.600 -0.050 0.000 2.117 266 M HA -0.115 4.356 4.480 -0.016 0.000 0.262 266 M C 1.873 178.141 176.300 -0.053 0.000 1.065 266 M CA 1.132 56.420 55.300 -0.020 0.000 1.114 266 M CB -0.255 32.354 32.600 0.015 0.000 1.361 266 M HN 0.102 nan 8.290 nan 0.000 0.408 267 I N 0.446 120.901 120.570 -0.192 0.000 2.286 267 I HA -0.301 3.859 4.170 -0.016 0.000 0.245 267 I C 1.827 177.872 176.117 -0.120 0.000 1.104 267 I CA 0.819 61.977 61.300 -0.236 0.000 1.397 267 I CB -0.682 36.974 38.000 -0.573 0.000 1.072 267 I HN 0.294 nan 8.210 nan 0.000 0.417 268 N N 0.513 119.149 118.700 -0.106 0.000 2.120 268 N HA -0.131 4.599 4.740 -0.016 0.000 0.188 268 N C 1.859 177.365 175.510 -0.007 0.000 1.024 268 N CA 1.738 54.756 53.050 -0.053 0.000 0.852 268 N CB -0.707 37.750 38.487 -0.050 0.000 1.003 268 N HN 0.289 nan 8.380 nan 0.000 0.424 269 T N 1.761 116.318 114.554 0.005 0.000 2.777 269 T HA -0.075 4.265 4.350 -0.016 0.000 0.266 269 T C 1.971 176.713 174.700 0.069 0.000 1.040 269 T CA 0.548 62.674 62.100 0.044 0.000 1.141 269 T CB -0.346 68.550 68.868 0.048 0.000 0.868 269 T HN 0.085 nan 8.240 nan 0.000 0.444 270 L N 1.677 122.943 121.223 0.071 0.000 2.017 270 L HA 0.077 4.407 4.340 -0.016 0.000 0.208 270 L C 2.545 179.465 176.870 0.083 0.000 1.073 270 L CA 2.003 56.906 54.840 0.104 0.000 0.745 270 L CB -1.028 41.096 42.059 0.108 0.000 0.894 270 L HN 0.220 nan 8.230 nan 0.000 0.432 271 A N -0.950 121.900 122.820 0.051 0.000 2.121 271 A HA 0.117 4.428 4.320 -0.016 0.000 0.218 271 A C 2.232 179.842 177.584 0.042 0.000 1.154 271 A CA 1.277 53.338 52.037 0.040 0.000 0.679 271 A CB -0.863 18.147 19.000 0.016 0.000 0.795 271 A HN 0.567 nan 8.150 nan 0.000 0.458 272 A N -0.846 122.004 122.820 0.049 0.000 2.238 272 A HA 0.633 4.944 4.320 -0.016 0.000 0.210 272 A C 1.316 178.939 177.584 0.064 0.000 1.179 272 A CA 0.653 52.722 52.037 0.054 0.000 0.827 272 A CB -0.542 18.494 19.000 0.060 0.000 0.856 272 A HN 0.818 nan 8.150 nan 0.000 0.488 273 A N -0.073 122.790 122.820 0.072 0.000 2.366 273 A HA 0.392 4.703 4.320 -0.016 0.000 0.249 273 A C 0.560 178.175 177.584 0.052 0.000 1.084 273 A CA 0.069 52.146 52.037 0.067 0.000 0.794 273 A CB 0.281 19.337 19.000 0.094 0.000 1.034 273 A HN 0.298 nan 8.150 nan 0.000 0.491 274 D N -0.104 120.315 120.400 0.031 0.000 2.216 274 D HA 0.154 4.784 4.640 -0.016 0.000 0.208 274 D C 0.183 176.506 176.300 0.037 0.000 0.960 274 D CA 1.389 55.403 54.000 0.022 0.000 0.861 274 D CB 0.183 40.981 40.800 -0.004 0.000 0.985 274 D HN 0.512 nan 8.370 nan 0.000 0.493 275 I N -0.212 120.384 120.570 0.043 0.000 2.686 275 I HA 0.246 4.406 4.170 -0.016 0.000 0.295 275 I C -1.187 174.998 176.117 0.113 0.000 1.114 275 I CA -1.093 60.247 61.300 0.065 0.000 1.038 275 I CB 2.922 40.934 38.000 0.020 0.000 1.238 275 I HN -0.269 nan 8.210 nan 0.000 0.420 276 F N 5.356 125.316 119.950 0.016 0.000 2.411 276 F HA 0.801 5.319 4.527 -0.016 0.000 0.352 276 F C -0.286 175.539 175.800 0.041 0.000 1.123 276 F CA -0.371 57.642 58.000 0.023 0.000 1.044 276 F CB 1.051 40.069 39.000 0.029 0.000 1.135 276 F HN 0.465 nan 8.300 nan 0.000 0.461 277 A N 8.043 130.492 122.820 -0.619 0.000 2.356 277 A HA 0.775 5.086 4.320 -0.016 0.000 0.310 277 A C -1.076 176.162 177.584 -0.577 0.000 1.075 277 A CA -0.687 51.110 52.037 -0.401 0.000 0.746 277 A CB 1.436 20.317 19.000 -0.199 0.000 1.221 277 A HN 0.779 nan 8.150 nan 0.000 0.443 278 M N 4.847 124.311 119.600 -0.226 0.000 2.167 278 M HA 0.272 4.743 4.480 -0.016 0.000 0.218 278 M C -2.983 173.375 176.300 0.097 0.000 0.968 278 M CA -1.421 53.814 55.300 -0.109 0.000 1.004 278 M CB 2.047 34.557 32.600 -0.149 0.000 2.485 278 M HN 0.389 nan 8.290 nan 0.000 0.404 279 P HA 0.264 nan 4.420 nan 0.000 0.238 279 P C -0.252 177.077 177.300 0.048 0.000 1.794 279 P CA -0.019 63.107 63.100 0.043 0.000 1.088 279 P CB -0.282 31.422 31.700 0.006 0.000 1.923 280 A N 4.546 127.420 122.820 0.091 0.000 2.520 280 A HA 0.312 4.622 4.320 -0.016 0.000 0.245 280 A C 0.810 178.408 177.584 0.025 0.000 1.072 280 A CA -0.207 51.869 52.037 0.066 0.000 0.761 280 A CB 0.045 19.111 19.000 0.111 0.000 1.004 280 A HN 0.557 nan 8.150 nan 0.000 0.499 281 R N 1.151 121.657 120.500 0.009 0.000 2.832 281 R HA 0.683 5.014 4.340 -0.016 0.000 0.271 281 R C -0.997 175.296 176.300 -0.012 0.000 0.996 281 R CA -0.578 55.519 56.100 -0.005 0.000 0.977 281 R CB 0.954 31.253 30.300 -0.001 0.000 1.168 281 R HN 0.393 nan 8.270 nan 0.000 0.482 282 T N 2.051 116.596 114.554 -0.015 0.000 2.780 282 T HA 0.333 4.673 4.350 -0.016 0.000 0.294 282 T C -0.090 174.614 174.700 0.006 0.000 0.949 282 T CA -0.353 61.744 62.100 -0.005 0.000 1.074 282 T CB 0.717 69.584 68.868 -0.002 0.000 0.910 282 T HN 0.441 nan 8.240 nan 0.000 0.501 283 R N 0.993 121.498 120.500 0.009 0.000 3.236 283 R HA 0.665 4.995 4.340 -0.016 0.000 0.234 283 R C 1.031 177.343 176.300 0.020 0.000 1.541 283 R CA -0.763 55.341 56.100 0.006 0.000 1.038 283 R CB 0.415 30.706 30.300 -0.016 0.000 1.587 283 R HN 0.774 nan 8.270 nan 0.000 0.515 284 G N -0.075 108.733 108.800 0.012 0.000 2.321 284 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.287 284 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.287 284 G C 0.748 175.666 174.900 0.030 0.000 1.018 284 G CA 1.166 46.279 45.100 0.020 0.000 0.855 284 G HN 1.129 nan 8.290 nan 0.000 0.507 285 G N -1.704 107.112 108.800 0.027 0.000 2.160 285 G HA2 0.263 4.214 3.960 -0.016 0.000 0.251 285 G HA3 0.263 4.214 3.960 -0.016 0.000 0.251 285 G C 1.821 176.748 174.900 0.045 0.000 1.008 285 G CA 0.827 45.945 45.100 0.031 0.000 0.724 285 G HN 2.666 nan 8.290 nan 0.000 0.514 286 G N -2.503 106.331 108.800 0.057 0.000 2.176 286 G HA2 -0.087 3.863 3.960 -0.016 0.000 0.232 286 G HA3 -0.087 3.863 3.960 -0.016 0.000 0.232 286 G C 0.876 175.843 174.900 0.112 0.000 0.986 286 G CA 0.670 45.822 45.100 0.087 0.000 0.643 286 G HN 1.074 nan 8.290 nan 0.000 0.522 287 L N 0.840 122.119 121.223 0.092 0.000 2.357 287 L HA 0.357 4.687 4.340 -0.016 0.000 0.211 287 L C 0.534 177.472 176.870 0.113 0.000 1.075 287 L CA 0.664 55.570 54.840 0.110 0.000 0.830 287 L CB -0.064 42.048 42.059 0.088 0.000 0.996 287 L HN 0.122 nan 8.230 nan 0.000 0.467 288 D N 1.106 121.554 120.400 0.080 0.000 2.483 288 D HA 0.324 4.955 4.640 -0.016 0.000 0.220 288 D C -0.078 176.256 176.300 0.057 0.000 1.173 288 D CA 0.232 54.271 54.000 0.065 0.000 0.964 288 D CB 0.523 41.342 40.800 0.031 0.000 1.046 288 D HN -0.025 nan 8.370 nan 0.000 0.517 289 V N -0.861 119.100 119.914 0.079 0.000 2.914 289 V HA 0.537 4.648 4.120 -0.016 0.000 0.314 289 V C 0.026 176.143 176.094 0.039 0.000 1.084 289 V CA -1.315 61.011 62.300 0.043 0.000 0.963 289 V CB 2.334 34.208 31.823 0.085 0.000 1.025 289 V HN -0.006 nan 8.190 nan 0.000 0.432 290 E N 2.195 122.389 120.200 -0.010 0.000 2.129 290 E HA 0.469 4.809 4.350 -0.016 0.000 0.283 290 E C 1.104 177.722 176.600 0.030 0.000 1.080 290 E CA 0.819 57.236 56.400 0.028 0.000 0.867 290 E CB 0.883 30.616 29.700 0.054 0.000 1.056 290 E HN 0.910 nan 8.360 nan 0.000 0.404 291 G N 3.864 112.728 108.800 0.106 0.000 2.404 291 G HA2 -0.141 3.809 3.960 -0.016 0.000 0.215 291 G HA3 -0.141 3.809 3.960 -0.016 0.000 0.215 291 G C 0.806 175.818 174.900 0.187 0.000 1.174 291 G CA 1.136 46.342 45.100 0.176 0.000 0.780 291 G HN 0.517 nan 8.290 nan 0.000 0.537 292 L N -2.349 118.974 121.223 0.166 0.000 2.923 292 L HA 0.582 4.913 4.340 -0.016 0.000 0.161 292 L C 0.790 177.764 176.870 0.173 0.000 1.202 292 L CA 1.533 56.479 54.840 0.176 0.000 0.920 292 L CB 0.172 42.354 42.059 0.205 0.000 1.773 292 L HN 0.715 nan 8.230 nan 0.000 0.532 293 G N 0.736 109.608 108.800 0.121 0.000 2.740 293 G HA2 -0.116 3.834 3.960 -0.016 0.000 0.267 293 G HA3 -0.116 3.834 3.960 -0.016 0.000 0.267 293 G C 0.389 175.254 174.900 -0.059 0.000 0.971 293 G CA 0.034 45.171 45.100 0.062 0.000 1.288 293 G HN 0.338 nan 8.290 nan 0.000 0.615 294 I N 0.623 121.130 120.570 -0.105 0.000 2.361 294 I HA -0.215 3.945 4.170 -0.016 0.000 0.251 294 I C 2.897 178.826 176.117 -0.312 0.000 1.133 294 I CA 1.775 62.966 61.300 -0.181 0.000 1.413 294 I CB -0.310 37.632 38.000 -0.097 0.000 1.073 294 I HN 0.580 nan 8.210 nan 0.000 0.424 295 V N -1.338 118.369 119.914 -0.346 0.000 2.469 295 V HA -0.310 3.800 4.120 -0.016 0.000 0.251 295 V C 2.308 177.976 176.094 -0.709 0.000 1.064 295 V CA 1.617 63.627 62.300 -0.484 0.000 1.066 295 V CB -1.500 30.148 31.823 -0.291 0.000 0.667 295 V HN 0.268 nan 8.190 nan 0.000 0.461 296 Y N 0.991 121.073 120.300 -0.364 0.000 2.224 296 Y HA 0.023 4.565 4.550 -0.015 0.000 0.289 296 Y C 2.392 178.036 175.900 -0.426 0.000 1.146 296 Y CA 1.414 59.301 58.100 -0.354 0.000 1.182 296 Y CB -0.758 37.590 38.460 -0.187 0.000 0.983 296 Y HN 0.211 nan 8.280 nan 0.000 0.524 297 L N -0.572 120.452 121.223 -0.332 0.000 2.156 297 L HA -0.131 4.200 4.340 -0.016 0.000 0.208 297 L C 2.087 178.709 176.870 -0.415 0.000 1.095 297 L CA 1.235 55.815 54.840 -0.433 0.000 0.770 297 L CB -0.505 41.227 42.059 -0.546 0.000 0.914 297 L HN 0.217 nan 8.230 nan 0.000 0.439 298 E N 0.582 120.455 120.200 -0.544 0.000 2.107 298 E HA -0.150 4.191 4.350 -0.016 0.000 0.191 298 E C 2.364 178.732 176.600 -0.387 0.000 0.982 298 E CA 1.040 57.022 56.400 -0.697 0.000 0.809 298 E CB -0.110 28.983 29.700 -1.011 0.000 0.756 298 E HN 0.472 nan 8.360 nan 0.000 0.459 299 A N 1.261 123.796 122.820 -0.474 0.000 1.873 299 A HA -0.248 4.063 4.320 -0.016 0.000 0.215 299 A C 2.065 179.559 177.584 -0.149 0.000 1.186 299 A CA 1.368 53.190 52.037 -0.359 0.000 0.616 299 A CB -0.432 18.179 19.000 -0.649 0.000 0.823 299 A HN 0.152 nan 8.150 nan 0.000 0.442 300 Q N -0.698 119.016 119.800 -0.143 0.000 2.124 300 Q HA -0.094 4.237 4.340 -0.016 0.000 0.202 300 Q C 2.355 178.341 176.000 -0.025 0.000 0.977 300 Q CA 1.322 57.095 55.803 -0.050 0.000 0.850 300 Q CB -0.381 28.340 28.738 -0.028 0.000 0.901 300 Q HN 0.686 nan 8.270 nan 0.000 0.429 301 A N -0.048 122.739 122.820 -0.055 0.000 2.019 301 A HA -0.161 4.150 4.320 -0.016 0.000 0.219 301 A C 1.963 179.581 177.584 0.057 0.000 1.164 301 A CA 1.001 53.043 52.037 0.009 0.000 0.644 301 A CB -0.505 18.502 19.000 0.011 0.000 0.805 301 A HN 0.479 nan 8.150 nan 0.000 0.449 302 C N -0.628 118.702 119.300 0.051 0.000 2.613 302 C HA 0.426 4.876 4.460 -0.016 0.000 0.273 302 C C 1.797 176.810 174.990 0.039 0.000 1.304 302 C CA 0.013 59.067 59.018 0.061 0.000 1.702 302 C CB -1.544 26.240 27.740 0.073 0.000 1.792 302 C HN 1.026 nan 8.230 nan 0.000 0.588 303 G N 1.287 110.106 108.800 0.032 0.000 2.295 303 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.287 303 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.287 303 G C -0.194 174.727 174.900 0.035 0.000 1.055 303 G CA 0.441 45.561 45.100 0.033 0.000 0.922 303 G HN 0.450 nan 8.290 nan 0.000 0.503 304 V N 0.634 120.569 119.914 0.035 0.000 2.448 304 V HA 0.476 4.586 4.120 -0.016 0.000 0.295 304 V C -1.723 174.411 176.094 0.066 0.000 1.025 304 V CA -1.919 60.414 62.300 0.055 0.000 0.859 304 V CB 2.173 34.042 31.823 0.076 0.000 0.988 304 V HN 0.130 nan 8.190 nan 0.000 0.431 305 P HA 0.110 nan 4.420 nan 0.000 0.266 305 P C -0.765 176.609 177.300 0.122 0.000 1.193 305 P CA 0.198 63.339 63.100 0.068 0.000 0.770 305 P CB 0.549 32.278 31.700 0.049 0.000 0.836 306 V N 4.705 124.688 119.914 0.115 0.000 2.604 306 V HA 0.399 4.509 4.120 -0.016 0.000 0.305 306 V C 0.195 176.364 176.094 0.125 0.000 1.043 306 V CA -0.496 61.927 62.300 0.204 0.000 0.888 306 V CB 1.752 33.693 31.823 0.197 0.000 0.995 306 V HN 0.365 nan 8.190 nan 0.000 0.429 307 I N 4.111 124.771 120.570 0.150 0.000 2.355 307 I HA 0.699 4.860 4.170 -0.016 0.000 0.288 307 I C 0.326 176.506 176.117 0.105 0.000 0.999 307 I CA -0.220 61.118 61.300 0.063 0.000 1.163 307 I CB 1.618 39.628 38.000 0.016 0.000 1.316 307 I HN 0.715 nan 8.210 nan 0.000 0.454 308 A N 4.698 127.500 122.820 -0.031 0.000 2.311 308 A HA 0.890 5.201 4.320 -0.016 0.000 0.334 308 A C 0.156 177.698 177.584 -0.070 0.000 1.139 308 A CA -0.480 51.461 52.037 -0.160 0.000 0.830 308 A CB 1.179 19.777 19.000 -0.671 0.000 1.234 308 A HN 0.715 nan 8.150 nan 0.000 0.483 309 G N -1.143 107.652 108.800 -0.008 0.000 2.522 309 G HA2 0.427 4.377 3.960 -0.016 0.000 0.304 309 G HA3 0.427 4.377 3.960 -0.016 0.000 0.304 309 G C 0.849 175.716 174.900 -0.055 0.000 1.210 309 G CA 0.465 45.560 45.100 -0.007 0.000 0.960 309 G HN 1.164 nan 8.290 nan 0.000 0.497 310 T N -2.570 111.957 114.554 -0.046 0.000 3.113 310 T HA 0.128 4.468 4.350 -0.016 0.000 0.256 310 T C 1.343 175.990 174.700 -0.089 0.000 1.131 310 T CA 0.502 62.566 62.100 -0.061 0.000 1.074 310 T CB 0.018 68.862 68.868 -0.041 0.000 0.944 310 T HN 0.394 nan 8.240 nan 0.000 0.516 311 S N 0.815 116.464 115.700 -0.086 0.000 2.516 311 S HA 0.477 4.937 4.470 -0.016 0.000 0.282 311 S C 1.527 175.962 174.600 -0.275 0.000 1.286 311 S CA 0.326 58.440 58.200 -0.143 0.000 1.066 311 S CB -0.642 62.514 63.200 -0.074 0.000 0.884 311 S HN 0.955 nan 8.310 nan 0.000 0.491 312 G N 4.900 113.334 108.800 -0.610 0.000 2.660 312 G HA2 -0.307 3.644 3.960 -0.016 0.000 0.321 312 G HA3 -0.307 3.644 3.960 -0.016 0.000 0.321 312 G C 0.899 175.433 174.900 -0.610 0.000 1.246 312 G CA 0.350 44.694 45.100 -1.261 0.000 1.000 312 G HN 1.545 nan 8.290 nan 0.000 0.550 313 G N 0.378 109.042 108.800 -0.226 0.000 3.141 313 G HA2 0.523 4.474 3.960 -0.016 0.000 0.218 313 G HA3 0.523 4.474 3.960 -0.016 0.000 0.218 313 G C 1.667 176.584 174.900 0.028 0.000 1.170 313 G CA 1.712 46.832 45.100 0.033 0.000 0.769 313 G HN 1.571 nan 8.290 nan 0.000 0.546 314 A N 2.073 124.876 122.820 -0.029 0.000 1.908 314 A HA 0.027 4.338 4.320 -0.016 0.000 0.218 314 A C 0.600 178.055 177.584 -0.214 0.000 1.181 314 A CA 1.550 53.549 52.037 -0.064 0.000 0.627 314 A CB -0.947 18.047 19.000 -0.010 0.000 0.818 314 A HN 0.333 nan 8.150 nan 0.000 0.445 315 P HA -0.116 nan 4.420 nan 0.000 0.222 315 P C 0.810 178.073 177.300 -0.063 0.000 1.147 315 P CA 1.185 64.209 63.100 -0.127 0.000 0.790 315 P CB -0.107 31.548 31.700 -0.074 0.000 0.780 316 E N -1.055 119.149 120.200 0.007 0.000 2.418 316 E HA -0.091 4.249 4.350 -0.016 0.000 0.197 316 E C 1.582 178.290 176.600 0.180 0.000 1.026 316 E CA 1.418 57.888 56.400 0.117 0.000 0.862 316 E CB -0.495 29.318 29.700 0.188 0.000 0.799 316 E HN 0.435 nan 8.360 nan 0.000 0.518 317 T N -1.808 112.750 114.554 0.007 0.000 3.054 317 T HA 0.036 4.376 4.350 -0.016 0.000 0.259 317 T C 0.949 175.633 174.700 -0.026 0.000 1.092 317 T CA 0.184 62.209 62.100 -0.126 0.000 1.121 317 T CB -0.192 68.518 68.868 -0.264 0.000 0.912 317 T HN 0.027 nan 8.240 nan 0.000 0.489 318 V N 0.569 120.445 119.914 -0.062 0.000 2.881 318 V HA 0.864 4.974 4.120 -0.016 0.000 0.316 318 V C -0.052 175.964 176.094 -0.131 0.000 1.070 318 V CA -0.636 61.604 62.300 -0.099 0.000 0.976 318 V CB 1.508 33.243 31.823 -0.146 0.000 1.038 318 V HN 0.475 nan 8.190 nan 0.000 0.446 319 T N -0.608 113.800 114.554 -0.243 0.000 2.948 319 T HA 0.625 4.965 4.350 -0.016 0.000 0.285 319 T C -2.052 172.572 174.700 -0.126 0.000 1.019 319 T CA -1.987 59.995 62.100 -0.197 0.000 1.013 319 T CB 1.556 70.253 68.868 -0.284 0.000 1.117 319 T HN 0.516 nan 8.240 nan 0.000 0.533 320 P HA 0.069 nan 4.420 nan 0.000 0.223 320 P C 1.185 178.451 177.300 -0.057 0.000 1.144 320 P CA 0.826 63.889 63.100 -0.061 0.000 0.783 320 P CB -0.209 31.464 31.700 -0.045 0.000 0.771 321 A N -0.873 121.904 122.820 -0.072 0.000 2.081 321 A HA -0.025 4.286 4.320 -0.016 0.000 0.214 321 A C 2.050 179.604 177.584 -0.050 0.000 1.158 321 A CA 1.799 53.803 52.037 -0.054 0.000 0.724 321 A CB -1.149 17.820 19.000 -0.051 0.000 0.826 321 A HN 0.326 nan 8.150 nan 0.000 0.463 322 T N -5.058 109.450 114.554 -0.077 0.000 2.969 322 T HA 0.500 4.840 4.350 -0.016 0.000 0.250 322 T C 0.730 175.412 174.700 -0.031 0.000 1.021 322 T CA 0.850 62.919 62.100 -0.051 0.000 1.003 322 T CB 0.487 69.309 68.868 -0.076 0.000 1.040 322 T HN 0.935 nan 8.240 nan 0.000 0.492 323 G N 0.419 109.190 108.800 -0.048 0.000 2.559 323 G HA2 0.597 4.547 3.960 -0.016 0.000 0.291 323 G HA3 0.597 4.547 3.960 -0.016 0.000 0.291 323 G C -2.236 172.635 174.900 -0.048 0.000 1.424 323 G CA -1.043 44.036 45.100 -0.034 0.000 0.786 323 G HN 0.334 nan 8.290 nan 0.000 0.485 324 L N -0.120 121.078 121.223 -0.040 0.000 2.342 324 L HA 0.707 5.037 4.340 -0.016 0.000 0.271 324 L C -0.363 176.469 176.870 -0.063 0.000 1.008 324 L CA -1.194 53.620 54.840 -0.045 0.000 0.818 324 L CB 2.380 44.422 42.059 -0.027 0.000 1.296 324 L HN 0.290 nan 8.230 nan 0.000 0.427 325 V N 3.084 122.959 119.914 -0.066 0.000 2.398 325 V HA 0.560 4.670 4.120 -0.016 0.000 0.286 325 V C -0.364 175.701 176.094 -0.049 0.000 1.026 325 V CA -0.566 61.689 62.300 -0.075 0.000 0.868 325 V CB 2.027 33.799 31.823 -0.085 0.000 0.982 325 V HN 0.474 nan 8.190 nan 0.000 0.443 326 V N 3.790 123.679 119.914 -0.041 0.000 2.962 326 V HA 0.594 4.704 4.120 -0.016 0.000 0.313 326 V C -0.591 175.491 176.094 -0.021 0.000 1.099 326 V CA -0.711 61.572 62.300 -0.027 0.000 0.971 326 V CB 2.482 34.292 31.823 -0.021 0.000 1.028 326 V HN 0.990 nan 8.190 nan 0.000 0.430 327 E N 3.015 123.205 120.200 -0.016 0.000 2.257 327 E HA 0.410 4.751 4.350 -0.016 0.000 0.278 327 E C 1.095 177.691 176.600 -0.006 0.000 1.049 327 E CA 0.871 57.264 56.400 -0.011 0.000 0.876 327 E CB 1.284 30.979 29.700 -0.009 0.000 1.035 327 E HN 0.769 nan 8.360 nan 0.000 0.419 328 G N 2.959 111.758 108.800 -0.002 0.000 2.442 328 G HA2 -0.312 3.638 3.960 -0.016 0.000 0.219 328 G HA3 -0.312 3.638 3.960 -0.016 0.000 0.219 328 G C 1.375 176.279 174.900 0.006 0.000 1.141 328 G CA 1.009 46.111 45.100 0.003 0.000 0.763 328 G HN 0.624 nan 8.290 nan 0.000 0.554 329 S N -0.121 115.582 115.700 0.006 0.000 2.481 329 S HA -0.038 4.422 4.470 -0.016 0.000 0.231 329 S C 1.006 175.609 174.600 0.005 0.000 0.996 329 S CA 0.724 58.929 58.200 0.009 0.000 0.942 329 S CB 0.039 63.244 63.200 0.009 0.000 0.768 329 S HN 0.213 nan 8.310 nan 0.000 0.520 330 D N 1.824 122.225 120.400 0.001 0.000 2.508 330 D HA 0.247 4.877 4.640 -0.016 0.000 0.224 330 D C 0.975 177.273 176.300 -0.003 0.000 1.171 330 D CA -0.147 53.852 54.000 -0.002 0.000 1.006 330 D CB 0.596 41.393 40.800 -0.004 0.000 1.073 330 D HN 0.047 nan 8.370 nan 0.000 0.513 331 V N 2.910 122.823 119.914 -0.001 0.000 2.427 331 V HA -0.196 3.914 4.120 -0.016 0.000 0.248 331 V C 1.828 177.918 176.094 -0.007 0.000 1.051 331 V CA 1.319 63.617 62.300 -0.003 0.000 1.048 331 V CB -0.205 31.618 31.823 0.000 0.000 0.666 331 V HN 0.407 nan 8.190 nan 0.000 0.456 332 D N -0.078 120.318 120.400 -0.006 0.000 2.123 332 D HA -0.186 4.444 4.640 -0.016 0.000 0.196 332 D C 2.196 178.491 176.300 -0.009 0.000 0.992 332 D CA 1.375 55.371 54.000 -0.007 0.000 0.833 332 D CB -0.100 40.696 40.800 -0.006 0.000 0.954 332 D HN 0.301 nan 8.370 nan 0.000 0.455 333 K N 0.095 120.490 120.400 -0.009 0.000 2.062 333 K HA -0.038 4.273 4.320 -0.016 0.000 0.205 333 K C 1.901 178.493 176.600 -0.014 0.000 1.051 333 K CA 0.467 56.748 56.287 -0.011 0.000 0.941 333 K CB -0.530 31.963 32.500 -0.011 0.000 0.719 333 K HN 0.050 nan 8.250 nan 0.000 0.440 334 L N 0.558 121.773 121.223 -0.014 0.000 2.046 334 L HA -0.105 4.226 4.340 -0.016 0.000 0.208 334 L C 1.887 178.745 176.870 -0.021 0.000 1.077 334 L CA 1.872 56.702 54.840 -0.018 0.000 0.747 334 L CB -0.910 41.139 42.059 -0.017 0.000 0.896 334 L HN 0.179 nan 8.230 nan 0.000 0.432 335 S N -0.625 115.063 115.700 -0.019 0.000 2.356 335 S HA -0.249 4.212 4.470 -0.016 0.000 0.223 335 S C 1.860 176.448 174.600 -0.020 0.000 1.032 335 S CA 1.468 59.656 58.200 -0.021 0.000 1.005 335 S CB -0.356 62.833 63.200 -0.018 0.000 0.867 335 S HN 0.589 nan 8.310 nan 0.000 0.449 336 E N 0.531 120.721 120.200 -0.016 0.000 2.038 336 E HA -0.190 4.150 4.350 -0.016 0.000 0.195 336 E C 1.911 178.501 176.600 -0.016 0.000 1.000 336 E CA 1.061 57.452 56.400 -0.015 0.000 0.803 336 E CB -0.117 29.575 29.700 -0.013 0.000 0.750 336 E HN 0.188 nan 8.360 nan 0.000 0.448 337 L N 0.675 121.888 121.223 -0.016 0.000 2.042 337 L HA -0.190 4.140 4.340 -0.016 0.000 0.210 337 L C 2.332 179.192 176.870 -0.018 0.000 1.076 337 L CA 1.461 56.291 54.840 -0.016 0.000 0.749 337 L CB -0.804 41.245 42.059 -0.017 0.000 0.893 337 L HN 0.278 nan 8.230 nan 0.000 0.432 338 L N -1.609 119.601 121.223 -0.022 0.000 2.027 338 L HA -0.202 4.128 4.340 -0.016 0.000 0.206 338 L C 2.411 179.266 176.870 -0.025 0.000 1.074 338 L CA 1.095 55.919 54.840 -0.026 0.000 0.745 338 L CB -0.380 41.657 42.059 -0.035 0.000 0.898 338 L HN 0.155 nan 8.230 nan 0.000 0.433 339 I N -0.265 120.290 120.570 -0.025 0.000 2.127 339 I HA -0.327 3.833 4.170 -0.016 0.000 0.241 339 I C 2.646 178.751 176.117 -0.019 0.000 1.075 339 I CA 1.524 62.810 61.300 -0.023 0.000 1.334 339 I CB -0.359 37.628 38.000 -0.021 0.000 1.040 339 I HN 0.329 nan 8.210 nan 0.000 0.405 340 E N 0.791 120.981 120.200 -0.016 0.000 2.097 340 E HA -0.277 4.064 4.350 -0.016 0.000 0.196 340 E C 2.208 178.801 176.600 -0.012 0.000 1.000 340 E CA 1.485 57.878 56.400 -0.013 0.000 0.804 340 E CB 0.016 29.709 29.700 -0.012 0.000 0.740 340 E HN 0.242 nan 8.360 nan 0.000 0.454 341 L N 0.540 121.756 121.223 -0.012 0.000 2.072 341 L HA -0.088 4.242 4.340 -0.016 0.000 0.205 341 L C 2.234 179.098 176.870 -0.010 0.000 1.079 341 L CA 1.281 56.115 54.840 -0.009 0.000 0.752 341 L CB -0.421 41.634 42.059 -0.006 0.000 0.906 341 L HN 0.233 nan 8.230 nan 0.000 0.436 342 L N -0.919 120.294 121.223 -0.016 0.000 2.201 342 L HA -0.172 4.158 4.340 -0.016 0.000 0.212 342 L C 1.457 178.316 176.870 -0.018 0.000 1.105 342 L CA 0.765 55.592 54.840 -0.021 0.000 0.775 342 L CB -0.420 41.621 42.059 -0.031 0.000 0.913 342 L HN 0.237 nan 8.230 nan 0.000 0.440 343 D N -1.187 119.203 120.400 -0.016 0.000 2.349 343 D HA -0.029 4.602 4.640 -0.016 0.000 0.215 343 D C 0.314 176.609 176.300 -0.009 0.000 1.016 343 D CA 0.663 54.655 54.000 -0.013 0.000 0.870 343 D CB 0.139 40.931 40.800 -0.013 0.000 0.917 343 D HN 0.076 nan 8.370 nan 0.000 0.524 344 D N 0.161 120.556 120.400 -0.008 0.000 2.432 344 D HA 0.123 4.754 4.640 -0.016 0.000 0.265 344 D C -1.787 174.511 176.300 -0.003 0.000 1.160 344 D CA -2.008 51.989 54.000 -0.005 0.000 0.911 344 D CB 1.742 42.539 40.800 -0.005 0.000 1.052 344 D HN -0.067 nan 8.370 nan 0.000 0.508 345 P HA -0.016 nan 4.420 nan 0.000 0.225 345 P C 1.761 179.063 177.300 0.003 0.000 1.156 345 P CA 0.342 63.442 63.100 0.001 0.000 0.787 345 P CB 0.859 32.559 31.700 0.000 0.000 0.802 346 I N -0.142 120.430 120.570 0.002 0.000 2.286 346 I HA -0.146 4.014 4.170 -0.016 0.000 0.245 346 I C 2.996 179.115 176.117 0.004 0.000 1.104 346 I CA 1.046 62.348 61.300 0.003 0.000 1.397 346 I CB -0.405 37.596 38.000 0.002 0.000 1.072 346 I HN -0.119 nan 8.210 nan 0.000 0.417 347 R N 1.109 121.610 120.500 0.002 0.000 2.081 347 R HA -0.140 4.190 4.340 -0.016 0.000 0.235 347 R C 2.498 178.801 176.300 0.005 0.000 1.131 347 R CA 1.342 57.442 56.100 0.002 0.000 0.960 347 R CB -0.085 30.214 30.300 -0.001 0.000 0.856 347 R HN 0.234 nan 8.270 nan 0.000 0.436 348 R N -0.206 120.298 120.500 0.006 0.000 2.091 348 R HA -0.124 4.207 4.340 -0.016 0.000 0.238 348 R C 2.285 178.593 176.300 0.014 0.000 1.136 348 R CA 1.525 57.631 56.100 0.011 0.000 0.959 348 R CB -0.352 29.954 30.300 0.011 0.000 0.856 348 R HN 0.277 nan 8.270 nan 0.000 0.437 349 A N 0.889 123.716 122.820 0.012 0.000 1.933 349 A HA -0.097 4.213 4.320 -0.016 0.000 0.218 349 A C 2.297 179.890 177.584 0.014 0.000 1.175 349 A CA 1.669 53.715 52.037 0.014 0.000 0.628 349 A CB -0.453 18.554 19.000 0.012 0.000 0.814 349 A HN 0.420 nan 8.150 nan 0.000 0.444 350 A N -0.750 122.077 122.820 0.011 0.000 1.929 350 A HA -0.002 4.309 4.320 -0.016 0.000 0.216 350 A C 2.229 179.820 177.584 0.011 0.000 1.176 350 A CA 1.568 53.611 52.037 0.010 0.000 0.628 350 A CB -0.453 18.550 19.000 0.006 0.000 0.816 350 A HN 0.509 nan 8.150 nan 0.000 0.444 351 M N -0.661 118.945 119.600 0.010 0.000 2.132 351 M HA -0.058 4.412 4.480 -0.016 0.000 0.263 351 M C 2.305 178.616 176.300 0.019 0.000 1.065 351 M CA 1.367 56.673 55.300 0.010 0.000 1.122 351 M CB -0.478 32.127 32.600 0.009 0.000 1.365 351 M HN 0.506 nan 8.290 nan 0.000 0.411 352 G N -0.081 108.734 108.800 0.024 0.000 2.402 352 G HA2 -0.110 3.841 3.960 -0.016 0.000 0.216 352 G HA3 -0.110 3.841 3.960 -0.016 0.000 0.216 352 G C 1.613 176.532 174.900 0.033 0.000 1.162 352 G CA 0.924 46.042 45.100 0.030 0.000 0.777 352 G HN 0.523 nan 8.290 nan 0.000 0.539 353 A N 1.173 124.011 122.820 0.029 0.000 1.898 353 A HA 0.303 4.613 4.320 -0.016 0.000 0.216 353 A C 2.792 180.400 177.584 0.040 0.000 1.181 353 A CA 2.167 54.224 52.037 0.032 0.000 0.620 353 A CB -0.733 18.283 19.000 0.025 0.000 0.819 353 A HN 0.743 nan 8.150 nan 0.000 0.442 354 A N -0.521 122.321 122.820 0.036 0.000 1.969 354 A HA 0.171 4.481 4.320 -0.016 0.000 0.218 354 A C 2.356 179.985 177.584 0.076 0.000 1.169 354 A CA 1.785 53.848 52.037 0.043 0.000 0.635 354 A CB -1.247 17.762 19.000 0.016 0.000 0.810 354 A HN 0.678 nan 8.150 nan 0.000 0.445 355 G N -0.227 108.613 108.800 0.066 0.000 2.421 355 G HA2 -0.248 3.702 3.960 -0.016 0.000 0.216 355 G HA3 -0.248 3.702 3.960 -0.016 0.000 0.216 355 G C 1.702 176.669 174.900 0.111 0.000 1.171 355 G CA 1.227 46.385 45.100 0.096 0.000 0.775 355 G HN 0.526 nan 8.290 nan 0.000 0.543 356 R N 1.249 121.793 120.500 0.073 0.000 2.081 356 R HA 0.091 4.421 4.340 -0.016 0.000 0.235 356 R C 2.706 179.051 176.300 0.075 0.000 1.131 356 R CA 1.939 58.076 56.100 0.062 0.000 0.960 356 R CB -0.965 29.363 30.300 0.048 0.000 0.856 356 R HN 0.236 nan 8.270 nan 0.000 0.436 357 A N 0.037 122.908 122.820 0.086 0.000 1.933 357 A HA -0.204 4.106 4.320 -0.016 0.000 0.218 357 A C 2.261 179.924 177.584 0.131 0.000 1.175 357 A CA 1.719 53.809 52.037 0.089 0.000 0.628 357 A CB -1.016 18.030 19.000 0.077 0.000 0.814 357 A HN 0.686 nan 8.150 nan 0.000 0.444 358 H N 0.271 119.379 119.070 0.063 0.000 2.321 358 H HA -0.121 4.425 4.556 -0.016 0.000 0.300 358 H C 2.067 177.501 175.328 0.177 0.000 1.087 358 H CA 2.349 58.460 56.048 0.106 0.000 1.319 358 H CB 0.056 29.879 29.762 0.102 0.000 1.379 358 H HN 0.375 nan 8.280 nan 0.000 0.501 359 V N -0.974 118.951 119.914 0.018 0.000 2.453 359 V HA -0.119 3.991 4.120 -0.016 0.000 0.247 359 V C 1.921 178.027 176.094 0.019 0.000 1.048 359 V CA 1.767 64.076 62.300 0.014 0.000 1.049 359 V CB -0.575 31.239 31.823 -0.016 0.000 0.672 359 V HN 0.302 nan 8.190 nan 0.000 0.457 360 E N 0.970 121.185 120.200 0.024 0.000 2.204 360 E HA -0.030 4.311 4.350 -0.016 0.000 0.194 360 E C 2.226 178.825 176.600 -0.002 0.000 0.989 360 E CA 1.232 57.643 56.400 0.018 0.000 0.824 360 E CB -0.166 29.553 29.700 0.031 0.000 0.756 360 E HN 0.749 nan 8.360 nan 0.000 0.477 361 A N 0.339 123.156 122.820 -0.005 0.000 2.095 361 A HA -0.007 4.304 4.320 -0.016 0.000 0.212 361 A C 1.573 179.103 177.584 -0.090 0.000 1.162 361 A CA 0.617 52.641 52.037 -0.021 0.000 0.753 361 A CB 0.303 19.316 19.000 0.022 0.000 0.840 361 A HN 0.060 nan 8.150 nan 0.000 0.468 362 E N -3.624 116.479 120.200 -0.162 0.000 2.603 362 E HA 0.063 4.403 4.350 -0.016 0.000 0.218 362 E C 0.201 176.441 176.600 -0.601 0.000 0.878 362 E CA -0.077 56.094 56.400 -0.382 0.000 1.348 362 E CB 0.406 29.831 29.700 -0.459 0.000 1.318 362 E HN 0.720 nan 8.360 nan 0.000 0.673 363 W N 1.304 122.454 121.300 -0.250 0.000 2.324 363 W HA 0.152 4.804 4.660 -0.014 0.000 0.316 363 W C 0.728 177.037 176.519 -0.349 0.000 0.927 363 W CA -0.240 56.929 57.345 -0.294 0.000 1.438 363 W CB 0.874 30.147 29.460 -0.312 0.000 1.085 363 W HN -0.124 nan 8.180 nan 0.000 0.532 364 S N -0.979 114.668 115.700 -0.090 0.000 2.600 364 S HA 0.004 4.464 4.470 -0.016 0.000 0.265 364 S C 0.632 175.108 174.600 -0.206 0.000 1.325 364 S CA -0.340 57.785 58.200 -0.124 0.000 1.002 364 S CB 0.581 63.772 63.200 -0.016 0.000 0.921 364 S HN 0.305 nan 8.310 nan 0.000 0.554 365 W N 0.477 121.744 121.300 -0.054 0.000 2.465 365 W HA 0.040 4.690 4.660 -0.017 0.000 0.268 365 W C 2.207 178.672 176.519 -0.090 0.000 1.242 365 W CA 0.606 57.878 57.345 -0.123 0.000 1.248 365 W CB -0.226 29.161 29.460 -0.121 0.000 1.118 365 W HN 0.755 nan 8.180 nan 0.000 0.587 366 E N 0.048 120.334 120.200 0.143 0.000 2.072 366 E HA -0.189 4.151 4.350 -0.016 0.000 0.191 366 E C 2.108 178.729 176.600 0.036 0.000 0.985 366 E CA 1.190 57.638 56.400 0.081 0.000 0.801 366 E CB -0.484 29.251 29.700 0.058 0.000 0.750 366 E HN 0.101 nan 8.360 nan 0.000 0.452 367 I N 0.244 120.807 120.570 -0.011 0.000 2.202 367 I HA -0.178 3.982 4.170 -0.016 0.000 0.242 367 I C 1.976 178.062 176.117 -0.053 0.000 1.091 367 I CA 1.176 62.443 61.300 -0.055 0.000 1.368 367 I CB -0.812 37.119 38.000 -0.115 0.000 1.058 367 I HN 0.209 nan 8.210 nan 0.000 0.410 368 M N 0.534 120.092 119.600 -0.070 0.000 2.175 368 M HA -0.050 4.420 4.480 -0.016 0.000 0.264 368 M C 2.364 178.785 176.300 0.201 0.000 1.063 368 M CA 1.463 56.761 55.300 -0.003 0.000 1.119 368 M CB -1.970 30.516 32.600 -0.190 0.000 1.377 368 M HN 0.260 nan 8.290 nan 0.000 0.415 369 G N -0.063 108.843 108.800 0.176 0.000 2.432 369 G HA2 -0.201 3.749 3.960 -0.016 0.000 0.219 369 G HA3 -0.201 3.749 3.960 -0.016 0.000 0.219 369 G C 1.556 176.521 174.900 0.109 0.000 1.135 369 G CA 0.618 45.837 45.100 0.198 0.000 0.767 369 G HN 0.507 nan 8.290 nan 0.000 0.550 370 E N 0.009 120.242 120.200 0.055 0.000 2.106 370 E HA -0.058 4.282 4.350 -0.016 0.000 0.192 370 E C 2.763 179.357 176.600 -0.009 0.000 0.984 370 E CA 0.396 56.804 56.400 0.012 0.000 0.806 370 E CB -0.066 29.630 29.700 -0.006 0.000 0.750 370 E HN 0.325 nan 8.360 nan 0.000 0.458 371 R N 0.291 120.786 120.500 -0.007 0.000 2.081 371 R HA -0.148 4.182 4.340 -0.016 0.000 0.235 371 R C 2.461 178.711 176.300 -0.083 0.000 1.131 371 R CA 0.909 56.980 56.100 -0.048 0.000 0.960 371 R CB -0.393 29.872 30.300 -0.058 0.000 0.856 371 R HN 0.135 nan 8.270 nan 0.000 0.436 372 L N 0.882 122.077 121.223 -0.047 0.000 2.046 372 L HA -0.131 4.199 4.340 -0.016 0.000 0.208 372 L C 1.958 178.735 176.870 -0.154 0.000 1.077 372 L CA 1.944 56.683 54.840 -0.169 0.000 0.747 372 L CB -0.745 41.255 42.059 -0.098 0.000 0.896 372 L HN 0.092 nan 8.230 nan 0.000 0.432 373 T N 0.221 114.734 114.554 -0.067 0.000 2.665 373 T HA -0.193 4.147 4.350 -0.016 0.000 0.268 373 T C 1.704 176.353 174.700 -0.085 0.000 1.035 373 T CA 1.718 63.779 62.100 -0.064 0.000 1.151 373 T CB -0.468 68.384 68.868 -0.027 0.000 0.862 373 T HN 0.369 nan 8.240 nan 0.000 0.438 374 N N 1.065 119.716 118.700 -0.082 0.000 2.104 374 N HA -0.013 4.717 4.740 -0.016 0.000 0.190 374 N C 1.839 177.280 175.510 -0.114 0.000 1.024 374 N CA 0.987 53.985 53.050 -0.086 0.000 0.853 374 N CB -0.518 37.924 38.487 -0.076 0.000 1.008 374 N HN 0.412 nan 8.380 nan 0.000 0.424 375 I N 0.526 121.000 120.570 -0.161 0.000 2.202 375 I HA -0.190 3.970 4.170 -0.016 0.000 0.242 375 I C 1.937 177.933 176.117 -0.202 0.000 1.091 375 I CA 0.876 62.053 61.300 -0.204 0.000 1.368 375 I CB -0.169 37.651 38.000 -0.300 0.000 1.058 375 I HN 0.053 nan 8.210 nan 0.000 0.410 376 L N -0.229 120.864 121.223 -0.217 0.000 2.217 376 L HA -0.117 4.213 4.340 -0.016 0.000 0.211 376 L C 2.088 178.889 176.870 -0.115 0.000 1.107 376 L CA 0.781 55.511 54.840 -0.183 0.000 0.783 376 L CB -0.341 41.603 42.059 -0.192 0.000 0.919 376 L HN 0.333 nan 8.230 nan 0.000 0.442 377 Q N -0.432 119.309 119.800 -0.097 0.000 2.281 377 Q HA 0.129 4.459 4.340 -0.016 0.000 0.215 377 Q C 0.840 176.803 176.000 -0.061 0.000 0.867 377 Q CA 0.072 55.834 55.803 -0.068 0.000 0.940 377 Q CB 0.681 29.387 28.738 -0.054 0.000 1.111 377 Q HN 0.438 nan 8.270 nan 0.000 0.513 378 S N 0.261 115.918 115.700 -0.071 0.000 2.565 378 S HA 0.445 4.905 4.470 -0.016 0.000 0.276 378 S C 0.310 174.876 174.600 -0.057 0.000 1.326 378 S CA -0.218 57.946 58.200 -0.061 0.000 1.045 378 S CB 1.000 64.161 63.200 -0.066 0.000 0.918 378 S HN 0.268 nan 8.310 nan 0.000 0.505 379 E N 1.962 122.135 120.200 -0.045 0.000 2.392 379 E HA 0.405 4.746 4.350 -0.016 0.000 0.264 379 E C -2.518 174.056 176.600 -0.043 0.000 1.024 379 E CA -1.891 54.485 56.400 -0.040 0.000 0.903 379 E CB -1.296 28.385 29.700 -0.032 0.000 0.963 379 E HN 0.731 nan 8.360 nan 0.000 0.432 380 P HA 0.417 nan 4.420 nan 0.000 0.268 380 P C 0.194 177.471 177.300 -0.038 0.000 1.205 380 P CA 0.310 63.385 63.100 -0.043 0.000 0.771 380 P CB 0.665 32.345 31.700 -0.034 0.000 0.858 381 R N 0.000 120.473 120.500 -0.045 0.000 2.786 381 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 381 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 381 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 381 R HN 0.000 nan 8.270 nan 0.000 0.535