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 1z5a_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEKFTSLSPA EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL DATA SEQUENCE PNIKITIDLI DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ DATA SEQUENCE TRGMYGLGVK AAVLYSQMHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP DATA SEQUENCE IIVERGSVEN TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF DATA SEQUENCE IFKDPEGNVT YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT DATA SEQUENCE IKEFLVNEFQ SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKY DATA SEQUENCE EDFRSPSADS LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE DATA SEQUENCE AGVAFGGSIP VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE DATA SEQUENCE SDQYQMVVMV HLCSTKIPYK SAGKESIAEV EDIEKEIKNA LMEVARKLKQ DATA SEQUENCE YLSEKRKEQE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.590 176.600 -0.017 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.514 32.500 0.023 0.000 1.064 5 E N 2.648 122.833 120.200 -0.025 0.000 2.290 5 E HA 0.114 4.465 4.350 0.001 0.000 0.277 5 E C -0.879 175.659 176.600 -0.103 0.000 1.035 5 E CA 0.073 56.394 56.400 -0.131 0.000 0.873 5 E CB 0.827 30.401 29.700 -0.211 0.000 1.029 5 E HN 0.278 nan 8.360 nan 0.000 0.419 6 K N 3.083 123.390 120.400 -0.155 0.000 2.339 6 K HA 0.336 4.656 4.320 0.001 0.000 0.264 6 K C -0.530 175.997 176.600 -0.122 0.000 0.986 6 K CA -0.436 55.828 56.287 -0.039 0.000 0.866 6 K CB 0.818 33.313 32.500 -0.010 0.000 1.103 6 K HN 0.247 nan 8.250 nan 0.000 0.441 7 F N 2.061 122.012 119.950 0.001 0.000 2.420 7 F HA 0.206 4.734 4.527 0.001 0.000 0.352 7 F C 1.050 176.851 175.800 0.001 0.000 1.108 7 F CA 0.036 58.036 58.000 0.001 0.000 1.162 7 F CB 1.195 40.195 39.000 -0.000 0.000 1.118 7 F HN 0.498 nan 8.300 nan 0.000 0.510 8 T N -0.888 113.743 114.554 0.128 0.000 2.865 8 T HA 0.620 4.971 4.350 0.001 0.000 0.294 8 T C -0.697 174.047 174.700 0.073 0.000 1.119 8 T CA -1.021 61.131 62.100 0.086 0.000 1.007 8 T CB 1.744 70.638 68.868 0.044 0.000 1.225 8 T HN 0.453 nan 8.240 nan 0.000 0.515 9 S N -0.329 115.403 115.700 0.054 0.000 2.621 9 S HA 0.832 5.302 4.470 0.001 0.000 0.302 9 S C -1.134 173.487 174.600 0.035 0.000 1.093 9 S CA -0.900 57.325 58.200 0.041 0.000 1.017 9 S CB 0.464 63.684 63.200 0.033 0.000 1.077 9 S HN 0.666 nan 8.310 nan 0.000 0.517 10 L N 2.522 123.764 121.223 0.032 0.000 2.370 10 L HA 0.546 4.887 4.340 0.001 0.000 0.266 10 L C 0.167 177.059 176.870 0.038 0.000 1.002 10 L CA -0.860 54.007 54.840 0.045 0.000 0.818 10 L CB 2.348 44.455 42.059 0.080 0.000 1.325 10 L HN 0.805 nan 8.230 nan 0.000 0.418 11 S N 1.026 116.758 115.700 0.053 0.000 2.617 11 S HA 0.355 4.826 4.470 0.001 0.000 0.269 11 S C -2.002 172.656 174.600 0.097 0.000 1.292 11 S CA -1.029 57.208 58.200 0.060 0.000 1.010 11 S CB 1.310 64.547 63.200 0.062 0.000 0.944 11 S HN 0.414 nan 8.310 nan 0.000 0.536 12 P HA -0.052 nan 4.420 nan 0.000 0.217 12 P C 1.444 178.935 177.300 0.319 0.000 1.148 12 P CA 1.825 65.043 63.100 0.196 0.000 0.828 12 P CB -0.205 31.617 31.700 0.204 0.000 0.783 13 A N -0.094 122.859 122.820 0.222 0.000 1.873 13 A HA -0.211 4.109 4.320 0.001 0.000 0.215 13 A C 2.182 179.870 177.584 0.173 0.000 1.186 13 A CA 1.550 53.711 52.037 0.206 0.000 0.616 13 A CB -1.190 17.881 19.000 0.119 0.000 0.823 13 A HN 0.145 nan 8.150 nan 0.000 0.442 14 E N -1.317 118.957 120.200 0.125 0.000 2.085 14 E HA -0.202 4.149 4.350 0.001 0.000 0.194 14 E C 1.721 178.363 176.600 0.070 0.000 0.994 14 E CA 1.352 57.801 56.400 0.081 0.000 0.801 14 E CB -0.288 29.451 29.700 0.065 0.000 0.743 14 E HN 0.677 nan 8.360 nan 0.000 0.453 15 F N 0.326 120.231 119.950 -0.075 0.000 2.095 15 F HA -0.226 4.301 4.527 0.001 0.000 0.298 15 F C 1.679 177.305 175.800 -0.290 0.000 1.104 15 F CA 1.508 59.370 58.000 -0.231 0.000 1.232 15 F CB -0.185 38.590 39.000 -0.374 0.000 0.987 15 F HN -0.060 nan 8.300 nan 0.000 0.475 16 F N 0.389 120.334 119.950 -0.008 0.000 2.367 16 F HA -0.001 4.527 4.527 0.001 0.000 0.298 16 F C 2.384 178.114 175.800 -0.116 0.000 1.094 16 F CA 0.951 58.878 58.000 -0.120 0.000 1.409 16 F CB -0.750 38.247 39.000 -0.005 0.000 1.064 16 F HN -0.116 nan 8.300 nan 0.000 0.528 17 K N 1.420 121.868 120.400 0.079 0.000 2.057 17 K HA -0.145 4.175 4.320 0.001 0.000 0.207 17 K C 2.030 178.615 176.600 -0.025 0.000 1.049 17 K CA 1.373 57.675 56.287 0.025 0.000 0.931 17 K CB -0.235 32.275 32.500 0.016 0.000 0.714 17 K HN 0.201 nan 8.250 nan 0.000 0.440 18 R N 0.307 120.757 120.500 -0.083 0.000 2.115 18 R HA 0.001 4.341 4.340 0.001 0.000 0.230 18 R C 0.429 176.641 176.300 -0.147 0.000 1.111 18 R CA 1.150 57.180 56.100 -0.116 0.000 0.976 18 R CB -0.030 30.183 30.300 -0.145 0.000 0.870 18 R HN 0.238 nan 8.270 nan 0.000 0.445 19 N N 0.105 118.670 118.700 -0.226 0.000 2.679 19 N HA 0.118 4.858 4.740 0.001 0.000 0.302 19 N C -2.298 173.175 175.510 -0.062 0.000 1.941 19 N CA -0.900 52.016 53.050 -0.224 0.000 0.875 19 N CB 1.387 39.576 38.487 -0.496 0.000 1.278 19 N HN 0.051 nan 8.380 nan 0.000 0.490 20 P HA -0.131 nan 4.420 nan 0.000 0.219 20 P C 0.673 178.062 177.300 0.148 0.000 1.146 20 P CA 1.293 64.468 63.100 0.126 0.000 0.808 20 P CB 0.479 32.287 31.700 0.179 0.000 0.779 21 E N -0.405 119.844 120.200 0.082 0.000 2.265 21 E HA -0.120 4.230 4.350 0.001 0.000 0.196 21 E C 1.792 178.426 176.600 0.056 0.000 0.996 21 E CA 0.598 57.026 56.400 0.047 0.000 0.832 21 E CB -0.962 28.744 29.700 0.010 0.000 0.756 21 E HN 0.159 nan 8.360 nan 0.000 0.491 22 L N -0.244 121.034 121.223 0.091 0.000 2.291 22 L HA 0.062 4.403 4.340 0.001 0.000 0.214 22 L C 1.731 178.708 176.870 0.178 0.000 1.120 22 L CA 1.231 56.154 54.840 0.139 0.000 0.799 22 L CB -0.567 41.592 42.059 0.166 0.000 0.925 22 L HN 0.136 nan 8.230 nan 0.000 0.446 23 A N -1.775 121.158 122.820 0.188 0.000 2.387 23 A HA 0.535 4.856 4.320 0.001 0.000 0.234 23 A C 1.450 179.139 177.584 0.174 0.000 1.253 23 A CA 0.447 52.564 52.037 0.133 0.000 0.894 23 A CB -0.342 18.678 19.000 0.035 0.000 0.963 23 A HN 0.437 nan 8.150 nan 0.000 0.508 24 G N -1.365 107.471 108.800 0.061 0.000 2.142 24 G HA2 -0.236 3.724 3.960 0.001 0.000 0.225 24 G HA3 -0.236 3.724 3.960 0.001 0.000 0.225 24 G C -0.100 174.557 174.900 -0.404 0.000 1.015 24 G CA 0.138 45.135 45.100 -0.172 0.000 0.716 24 G HN 0.458 nan 8.290 nan 0.000 0.508 25 F N 0.481 120.301 119.950 -0.216 0.000 2.627 25 F HA 0.339 4.867 4.527 0.001 0.000 0.329 25 F C -0.751 174.918 175.800 -0.219 0.000 1.378 25 F CA -1.519 56.277 58.000 -0.341 0.000 1.134 25 F CB 1.441 40.171 39.000 -0.450 0.000 1.229 25 F HN 0.041 nan 8.300 nan 0.000 0.537 26 P HA -0.025 nan 4.420 nan 0.000 0.226 26 P C -0.564 176.725 177.300 -0.019 0.000 1.161 26 P CA 0.928 64.006 63.100 -0.037 0.000 0.804 26 P CB 0.628 32.279 31.700 -0.080 0.000 0.829 27 N N -2.149 116.509 118.700 -0.072 0.000 2.708 27 N HA 0.216 4.956 4.740 0.001 0.000 0.257 27 N C -2.852 172.639 175.510 -0.031 0.000 1.373 27 N CA -1.746 51.292 53.050 -0.020 0.000 0.843 27 N CB 1.380 39.848 38.487 -0.031 0.000 1.503 27 N HN -0.391 nan 8.380 nan 0.000 0.504 28 P HA -0.070 nan 4.420 nan 0.000 0.218 28 P C 1.262 178.575 177.300 0.020 0.000 1.149 28 P CA 1.781 64.945 63.100 0.107 0.000 0.817 28 P CB 0.066 31.840 31.700 0.124 0.000 0.785 29 A N 0.115 122.925 122.820 -0.016 0.000 1.855 29 A HA -0.201 4.119 4.320 0.001 0.000 0.215 29 A C 2.422 179.957 177.584 -0.081 0.000 1.191 29 A CA 1.936 53.952 52.037 -0.035 0.000 0.613 29 A CB -1.112 17.871 19.000 -0.028 0.000 0.829 29 A HN 0.014 nan 8.150 nan 0.000 0.442 30 R N 0.134 120.525 120.500 -0.182 0.000 2.115 30 R HA 0.055 4.395 4.340 0.001 0.000 0.230 30 R C 2.012 178.063 176.300 -0.415 0.000 1.111 30 R CA 1.728 57.619 56.100 -0.348 0.000 0.976 30 R CB -0.720 29.262 30.300 -0.530 0.000 0.870 30 R HN 0.389 nan 8.270 nan 0.000 0.445 31 A N 0.747 123.301 122.820 -0.444 0.000 1.873 31 A HA -0.083 4.237 4.320 0.001 0.000 0.215 31 A C 2.209 179.602 177.584 -0.318 0.000 1.186 31 A CA 1.278 52.920 52.037 -0.659 0.000 0.616 31 A CB -0.743 17.913 19.000 -0.573 0.000 0.823 31 A HN 0.389 nan 8.150 nan 0.000 0.442 32 L N -1.583 119.576 121.223 -0.105 0.000 1.990 32 L HA -0.254 4.086 4.340 0.001 0.000 0.213 32 L C 2.584 179.410 176.870 -0.072 0.000 1.072 32 L CA 2.591 57.407 54.840 -0.039 0.000 0.755 32 L CB -0.515 41.521 42.059 -0.038 0.000 0.889 32 L HN 0.662 nan 8.230 nan 0.000 0.432 33 Y N 0.461 120.639 120.300 -0.204 0.000 2.145 33 Y HA -0.358 4.193 4.550 0.001 0.000 0.286 33 Y C 2.724 178.427 175.900 -0.329 0.000 1.145 33 Y CA 2.193 60.162 58.100 -0.219 0.000 1.148 33 Y CB -0.285 38.086 38.460 -0.148 0.000 0.981 33 Y HN 0.235 nan 8.280 nan 0.000 0.507 34 Q N -0.118 119.456 119.800 -0.377 0.000 2.124 34 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 34 Q C 2.094 177.862 176.000 -0.386 0.000 0.977 34 Q CA 2.468 57.956 55.803 -0.526 0.000 0.850 34 Q CB -0.444 27.794 28.738 -0.833 0.000 0.901 34 Q HN 0.513 nan 8.270 nan 0.000 0.429 35 T N -0.551 113.851 114.554 -0.253 0.000 2.737 35 T HA -0.113 4.238 4.350 0.001 0.000 0.265 35 T C 1.780 176.409 174.700 -0.117 0.000 1.038 35 T CA 1.395 63.472 62.100 -0.038 0.000 1.144 35 T CB -0.429 68.488 68.868 0.082 0.000 0.866 35 T HN 0.096 nan 8.240 nan 0.000 0.434 36 V N 2.902 122.691 119.914 -0.209 0.000 2.252 36 V HA -0.303 3.817 4.120 0.001 0.000 0.249 36 V C 2.667 178.548 176.094 -0.354 0.000 1.056 36 V CA 2.404 64.551 62.300 -0.255 0.000 1.022 36 V CB -0.753 30.878 31.823 -0.319 0.000 0.641 36 V HN 0.578 nan 8.190 nan 0.000 0.445 37 R N 0.201 120.328 120.500 -0.622 0.000 2.090 37 R HA -0.085 4.255 4.340 0.001 0.000 0.228 37 R C 2.000 178.130 176.300 -0.284 0.000 1.110 37 R CA 1.378 57.058 56.100 -0.700 0.000 0.973 37 R CB -0.578 28.914 30.300 -1.347 0.000 0.869 37 R HN 0.416 nan 8.270 nan 0.000 0.440 38 E N 1.520 121.593 120.200 -0.211 0.000 2.085 38 E HA -0.158 4.193 4.350 0.001 0.000 0.194 38 E C 2.181 178.770 176.600 -0.017 0.000 0.994 38 E CA 1.281 57.636 56.400 -0.074 0.000 0.801 38 E CB -0.192 29.500 29.700 -0.014 0.000 0.743 38 E HN 0.433 nan 8.360 nan 0.000 0.453 39 L N 0.433 121.650 121.223 -0.010 0.000 2.027 39 L HA -0.136 4.204 4.340 0.001 0.000 0.206 39 L C 2.641 179.547 176.870 0.060 0.000 1.074 39 L CA 0.826 55.694 54.840 0.048 0.000 0.745 39 L CB -0.430 41.663 42.059 0.057 0.000 0.898 39 L HN 0.071 nan 8.230 nan 0.000 0.433 40 I N -0.071 120.521 120.570 0.036 0.000 2.208 40 I HA -0.311 3.860 4.170 0.001 0.000 0.245 40 I C 2.389 178.583 176.117 0.129 0.000 1.097 40 I CA 1.499 62.862 61.300 0.105 0.000 1.363 40 I CB -0.277 37.792 38.000 0.116 0.000 1.051 40 I HN 0.307 nan 8.210 nan 0.000 0.413 41 E N 0.488 120.747 120.200 0.098 0.000 2.150 41 E HA -0.170 4.181 4.350 0.001 0.000 0.193 41 E C 1.901 178.548 176.600 0.079 0.000 0.985 41 E CA 0.811 57.272 56.400 0.101 0.000 0.814 41 E CB -0.037 29.711 29.700 0.080 0.000 0.752 41 E HN 0.421 nan 8.360 nan 0.000 0.466 42 N N 0.214 118.951 118.700 0.062 0.000 2.120 42 N HA -0.092 4.648 4.740 0.001 0.000 0.188 42 N C 1.820 177.379 175.510 0.082 0.000 1.024 42 N CA 1.018 54.100 53.050 0.054 0.000 0.852 42 N CB -0.283 38.234 38.487 0.049 0.000 1.003 42 N HN -0.034 nan 8.380 nan 0.000 0.424 43 S N 0.874 116.637 115.700 0.104 0.000 2.368 43 S HA 0.028 4.499 4.470 0.001 0.000 0.225 43 S C 2.080 176.747 174.600 0.112 0.000 1.030 43 S CA 0.632 58.900 58.200 0.113 0.000 0.999 43 S CB -0.147 63.131 63.200 0.129 0.000 0.844 43 S HN 0.247 nan 8.310 nan 0.000 0.459 44 L N 1.117 122.416 121.223 0.127 0.000 2.072 44 L HA -0.090 4.250 4.340 0.001 0.000 0.205 44 L C 2.057 179.000 176.870 0.122 0.000 1.079 44 L CA 0.969 55.889 54.840 0.133 0.000 0.752 44 L CB -0.551 41.602 42.059 0.158 0.000 0.906 44 L HN 0.162 nan 8.230 nan 0.000 0.436 45 D N 0.358 120.821 120.400 0.104 0.000 2.178 45 D HA -0.143 4.497 4.640 0.001 0.000 0.201 45 D C 2.012 178.391 176.300 0.132 0.000 0.980 45 D CA 1.399 55.455 54.000 0.093 0.000 0.842 45 D CB 0.106 40.942 40.800 0.059 0.000 0.948 45 D HN 0.307 nan 8.370 nan 0.000 0.472 46 A N -0.154 122.738 122.820 0.120 0.000 2.251 46 A HA 0.061 4.381 4.320 0.001 0.000 0.209 46 A C 1.936 179.597 177.584 0.128 0.000 1.187 46 A CA 1.367 53.476 52.037 0.120 0.000 0.823 46 A CB -0.124 18.915 19.000 0.065 0.000 0.846 46 A HN 0.337 nan 8.150 nan 0.000 0.486 47 T N -1.987 112.647 114.554 0.133 0.000 3.286 47 T HA -0.001 4.350 4.350 0.001 0.000 0.237 47 T C 1.472 176.249 174.700 0.128 0.000 0.969 47 T CA 0.784 62.955 62.100 0.119 0.000 1.298 47 T CB -0.685 68.237 68.868 0.091 0.000 1.053 47 T HN 0.345 nan 8.240 nan 0.000 0.402 48 D N 1.873 122.352 120.400 0.132 0.000 2.264 48 D HA -0.048 4.593 4.640 0.001 0.000 0.208 48 D C 1.913 178.224 176.300 0.019 0.000 0.966 48 D CA 0.527 54.587 54.000 0.099 0.000 0.864 48 D CB -0.899 40.032 40.800 0.217 0.000 0.933 48 D HN 0.378 nan 8.370 nan 0.000 0.499 49 V N 0.329 120.253 119.914 0.018 0.000 2.759 49 V HA -0.137 3.983 4.120 0.001 0.000 0.256 49 V C 1.405 177.309 176.094 -0.316 0.000 1.080 49 V CA 1.239 63.465 62.300 -0.124 0.000 1.101 49 V CB -0.773 30.979 31.823 -0.120 0.000 0.698 49 V HN 0.443 nan 8.190 nan 0.000 0.477 50 H N -0.449 118.619 119.070 -0.004 0.000 2.528 50 H HA 0.329 4.885 4.556 0.001 0.000 0.282 50 H C 1.744 177.059 175.328 -0.021 0.000 1.097 50 H CA 0.685 56.725 56.048 -0.013 0.000 1.121 50 H CB 0.526 30.281 29.762 -0.011 0.000 1.590 50 H HN 0.455 nan 8.280 nan 0.000 0.553 51 G N 1.748 110.560 108.800 0.019 0.000 2.160 51 G HA2 -0.273 3.687 3.960 0.001 0.000 0.251 51 G HA3 -0.273 3.687 3.960 0.001 0.000 0.251 51 G C 0.075 174.981 174.900 0.010 0.000 1.008 51 G CA 0.084 45.179 45.100 -0.010 0.000 0.724 51 G HN 0.353 nan 8.290 nan 0.000 0.514 52 I N 0.636 121.230 120.570 0.041 0.000 2.354 52 I HA 0.357 4.527 4.170 0.001 0.000 0.292 52 I C 0.943 177.098 176.117 0.063 0.000 0.989 52 I CA -1.060 60.266 61.300 0.044 0.000 1.188 52 I CB 1.450 39.480 38.000 0.050 0.000 1.342 52 I HN -0.059 nan 8.210 nan 0.000 0.457 53 L N 8.529 129.789 121.223 0.061 0.000 2.530 53 L HA 0.168 4.508 4.340 0.001 0.000 0.273 53 L C -2.152 174.759 176.870 0.068 0.000 1.141 53 L CA -1.554 53.346 54.840 0.100 0.000 0.905 53 L CB -0.399 41.708 42.059 0.080 0.000 1.202 53 L HN 0.247 nan 8.230 nan 0.000 0.473 54 P HA 0.111 nan 4.420 nan 0.000 0.271 54 P C -1.032 176.198 177.300 -0.117 0.000 1.220 54 P CA -0.174 62.908 63.100 -0.030 0.000 0.768 54 P CB 0.572 32.232 31.700 -0.066 0.000 0.848 55 N N 3.281 121.940 118.700 -0.068 0.000 2.524 55 N HA 0.447 5.187 4.740 0.001 0.000 0.261 55 N C -0.787 174.710 175.510 -0.021 0.000 0.998 55 N CA -0.205 52.814 53.050 -0.052 0.000 0.915 55 N CB 0.866 39.368 38.487 0.025 0.000 1.187 55 N HN 0.295 nan 8.380 nan 0.000 0.507 56 I N 0.846 121.383 120.570 -0.055 0.000 2.498 56 I HA 0.352 4.523 4.170 0.001 0.000 0.290 56 I C -0.143 176.074 176.117 0.168 0.000 1.032 56 I CA -0.766 60.575 61.300 0.068 0.000 1.073 56 I CB 2.370 40.428 38.000 0.095 0.000 1.251 56 I HN 0.131 nan 8.210 nan 0.000 0.426 57 K N 6.912 127.414 120.400 0.171 0.000 2.323 57 K HA 0.722 5.043 4.320 0.001 0.000 0.259 57 K C -1.617 175.093 176.600 0.183 0.000 0.947 57 K CA -0.477 55.922 56.287 0.186 0.000 0.819 57 K CB 1.468 34.053 32.500 0.141 0.000 1.109 57 K HN 0.506 nan 8.250 nan 0.000 0.429 58 I N 3.328 124.035 120.570 0.229 0.000 2.418 58 I HA 0.256 4.427 4.170 0.001 0.000 0.287 58 I C -0.474 175.807 176.117 0.273 0.000 1.008 58 I CA -0.495 60.938 61.300 0.223 0.000 1.104 58 I CB 2.161 40.266 38.000 0.174 0.000 1.264 58 I HN 0.665 nan 8.210 nan 0.000 0.438 59 T N 4.476 119.127 114.554 0.163 0.000 2.861 59 T HA 0.782 5.133 4.350 0.001 0.000 0.287 59 T C -0.621 174.118 174.700 0.065 0.000 1.003 59 T CA -0.602 61.550 62.100 0.087 0.000 0.977 59 T CB 1.286 70.172 68.868 0.031 0.000 0.996 59 T HN 0.335 nan 8.240 nan 0.000 0.448 60 I N 2.898 123.465 120.570 -0.005 0.000 2.411 60 I HA 0.368 4.538 4.170 0.001 0.000 0.284 60 I C -0.852 175.233 176.117 -0.053 0.000 1.012 60 I CA -0.858 60.434 61.300 -0.014 0.000 1.119 60 I CB 1.562 39.517 38.000 -0.076 0.000 1.261 60 I HN 0.602 nan 8.210 nan 0.000 0.448 61 D N 6.762 127.173 120.400 0.019 0.000 2.256 61 D HA 0.280 4.921 4.640 0.001 0.000 0.240 61 D C -0.284 176.018 176.300 0.002 0.000 1.062 61 D CA -0.346 53.645 54.000 -0.015 0.000 0.832 61 D CB 2.985 43.768 40.800 -0.028 0.000 1.135 61 D HN 0.356 nan 8.370 nan 0.000 0.484 62 L N 4.068 125.240 121.223 -0.084 0.000 2.385 62 L HA 0.163 4.504 4.340 0.001 0.000 0.281 62 L C 1.284 178.019 176.870 -0.224 0.000 1.106 62 L CA -0.040 54.604 54.840 -0.327 0.000 0.856 62 L CB 0.292 42.167 42.059 -0.306 0.000 1.186 62 L HN 0.502 nan 8.230 nan 0.000 0.453 63 I N 0.737 121.173 120.570 -0.224 0.000 3.526 63 I HA 0.275 4.446 4.170 0.001 0.000 0.294 63 I C 0.145 176.186 176.117 -0.126 0.000 1.229 63 I CA 0.189 61.411 61.300 -0.130 0.000 1.408 63 I CB 0.482 38.437 38.000 -0.075 0.000 1.127 63 I HN 0.426 nan 8.210 nan 0.000 0.439 64 D N 1.308 121.606 120.400 -0.171 0.000 2.479 64 D HA 0.072 4.713 4.640 0.001 0.000 0.246 64 D C -0.014 176.200 176.300 -0.143 0.000 1.336 64 D CA -0.195 53.731 54.000 -0.123 0.000 0.967 64 D CB 1.563 42.314 40.800 -0.082 0.000 1.275 64 D HN 0.010 nan 8.370 nan 0.000 0.577 65 D N 2.910 123.245 120.400 -0.108 0.000 2.084 65 D HA -0.118 4.522 4.640 0.001 0.000 0.194 65 D C 1.749 178.020 176.300 -0.047 0.000 0.990 65 D CA 1.406 55.356 54.000 -0.084 0.000 0.826 65 D CB 0.283 41.054 40.800 -0.049 0.000 0.971 65 D HN 0.494 nan 8.370 nan 0.000 0.453 66 A N 0.600 123.400 122.820 -0.034 0.000 1.902 66 A HA -0.132 4.189 4.320 0.001 0.000 0.217 66 A C 2.202 179.779 177.584 -0.010 0.000 1.181 66 A CA 1.237 53.265 52.037 -0.015 0.000 0.623 66 A CB -0.345 18.647 19.000 -0.013 0.000 0.818 66 A HN 0.235 nan 8.150 nan 0.000 0.443 67 R N -1.278 119.208 120.500 -0.022 0.000 2.317 67 R HA 0.083 4.423 4.340 0.001 0.000 0.208 67 R C -0.263 176.034 176.300 -0.006 0.000 0.914 67 R CA 0.130 56.223 56.100 -0.011 0.000 1.060 67 R CB 0.199 30.491 30.300 -0.013 0.000 1.015 67 R HN 0.424 nan 8.270 nan 0.000 0.498 68 Q N 0.925 120.705 119.800 -0.032 0.000 2.439 68 Q HA -0.182 4.159 4.340 0.001 0.000 0.325 68 Q C -0.754 175.233 176.000 -0.021 0.000 1.372 68 Q CA 0.898 56.684 55.803 -0.027 0.000 0.909 68 Q CB -1.153 27.664 28.738 0.132 0.000 1.167 68 Q HN 0.286 nan 8.270 nan 0.000 0.418 69 I N 1.072 121.558 120.570 -0.140 0.000 2.336 69 I HA 0.294 4.464 4.170 0.001 0.000 0.292 69 I C 0.439 176.445 176.117 -0.184 0.000 0.991 69 I CA -0.519 60.753 61.300 -0.047 0.000 1.227 69 I CB 0.562 38.548 38.000 -0.024 0.000 1.366 69 I HN 0.046 nan 8.210 nan 0.000 0.466 70 Y N 4.374 124.706 120.300 0.053 0.000 2.446 70 Y HA 0.416 4.967 4.550 0.001 0.000 0.338 70 Y C 0.477 176.401 175.900 0.039 0.000 1.055 70 Y CA -0.772 57.352 58.100 0.040 0.000 1.101 70 Y CB 1.950 40.446 38.460 0.059 0.000 1.221 70 Y HN 0.392 nan 8.280 nan 0.000 0.460 71 K N 2.483 122.975 120.400 0.155 0.000 2.293 71 K HA 0.569 4.889 4.320 0.001 0.000 0.267 71 K C -1.663 175.000 176.600 0.105 0.000 1.010 71 K CA -0.476 55.873 56.287 0.104 0.000 0.875 71 K CB 0.775 33.304 32.500 0.047 0.000 1.106 71 K HN 0.514 nan 8.250 nan 0.000 0.450 72 V N 5.071 125.048 119.914 0.105 0.000 2.370 72 V HA 0.241 4.361 4.120 0.001 0.000 0.279 72 V C -0.107 176.029 176.094 0.070 0.000 1.029 72 V CA -0.808 61.544 62.300 0.087 0.000 0.870 72 V CB 1.098 32.972 31.823 0.086 0.000 0.984 72 V HN 0.809 nan 8.190 nan 0.000 0.451 73 N N 3.876 122.615 118.700 0.065 0.000 2.399 73 N HA 0.596 5.336 4.740 0.001 0.000 0.280 73 N C -1.703 173.852 175.510 0.076 0.000 1.008 73 N CA -0.336 52.749 53.050 0.058 0.000 0.894 73 N CB 2.231 40.742 38.487 0.039 0.000 1.273 73 N HN 0.414 nan 8.380 nan 0.000 0.486 74 V N 3.388 123.351 119.914 0.082 0.000 2.540 74 V HA 0.466 4.587 4.120 0.001 0.000 0.302 74 V C -0.320 175.843 176.094 0.117 0.000 1.035 74 V CA -0.664 61.698 62.300 0.103 0.000 0.873 74 V CB 1.770 33.653 31.823 0.101 0.000 0.992 74 V HN 0.387 nan 8.190 nan 0.000 0.428 75 V N 4.483 124.475 119.914 0.132 0.000 2.540 75 V HA 0.678 4.799 4.120 0.001 0.000 0.302 75 V C -0.645 175.552 176.094 0.172 0.000 1.035 75 V CA -0.548 61.851 62.300 0.165 0.000 0.873 75 V CB 1.998 33.910 31.823 0.148 0.000 0.992 75 V HN 1.119 nan 8.190 nan 0.000 0.428 76 D N 1.983 122.495 120.400 0.188 0.000 2.592 76 D HA 0.392 5.032 4.640 0.001 0.000 0.263 76 D C -0.207 176.154 176.300 0.103 0.000 1.132 76 D CA -0.824 53.255 54.000 0.131 0.000 0.996 76 D CB 1.092 41.957 40.800 0.107 0.000 1.442 76 D HN 0.377 nan 8.370 nan 0.000 0.486 77 N N -0.608 118.122 118.700 0.050 0.000 2.389 77 N HA 0.249 4.990 4.740 0.001 0.000 0.260 77 N C 0.466 175.967 175.510 -0.015 0.000 1.191 77 N CA -0.548 52.500 53.050 -0.003 0.000 0.885 77 N CB 0.490 38.992 38.487 0.025 0.000 1.162 77 N HN 0.516 nan 8.380 nan 0.000 0.512 78 G N 0.865 109.662 108.800 -0.005 0.000 2.525 78 G HA2 0.287 4.247 3.960 0.001 0.000 0.276 78 G HA3 0.287 4.247 3.960 0.001 0.000 0.276 78 G C 1.044 175.917 174.900 -0.045 0.000 1.388 78 G CA -0.524 44.575 45.100 -0.002 0.000 1.050 78 G HN 0.361 nan 8.290 nan 0.000 0.520 79 I N -1.524 119.001 120.570 -0.075 0.000 3.444 79 I HA 0.319 4.489 4.170 0.001 0.000 0.287 79 I C 1.271 177.341 176.117 -0.078 0.000 1.302 79 I CA 0.341 61.564 61.300 -0.129 0.000 1.368 79 I CB -1.162 36.663 38.000 -0.292 0.000 1.048 79 I HN 0.861 nan 8.210 nan 0.000 0.487 80 G N 2.226 111.006 108.800 -0.034 0.000 2.692 80 G HA2 -0.245 3.715 3.960 0.001 0.000 0.248 80 G HA3 -0.245 3.715 3.960 0.001 0.000 0.248 80 G C -0.663 174.251 174.900 0.023 0.000 1.340 80 G CA 0.187 45.299 45.100 0.020 0.000 0.896 80 G HN 0.406 nan 8.290 nan 0.000 0.570 81 I N 0.849 121.455 120.570 0.060 0.000 2.569 81 I HA 0.435 4.606 4.170 0.001 0.000 0.290 81 I C -2.357 173.772 176.117 0.020 0.000 1.088 81 I CA -2.062 59.262 61.300 0.040 0.000 1.047 81 I CB 2.686 40.734 38.000 0.080 0.000 1.237 81 I HN 0.285 nan 8.210 nan 0.000 0.421 82 P HA 0.090 nan 4.420 nan 0.000 0.264 82 P C -2.121 175.144 177.300 -0.058 0.000 1.193 82 P CA -0.931 62.142 63.100 -0.046 0.000 0.763 82 P CB 0.122 31.805 31.700 -0.029 0.000 0.810 83 P HA -0.211 nan 4.420 nan 0.000 0.217 83 P C 1.076 178.413 177.300 0.062 0.000 1.148 83 P CA 1.597 64.672 63.100 -0.042 0.000 0.828 83 P CB -0.132 31.315 31.700 -0.422 0.000 0.783 84 Q N -0.617 119.183 119.800 -0.001 0.000 2.291 84 Q HA -0.120 4.220 4.340 0.001 0.000 0.205 84 Q C 1.740 177.751 176.000 0.018 0.000 0.970 84 Q CA 1.061 56.881 55.803 0.027 0.000 0.876 84 Q CB -0.700 28.047 28.738 0.015 0.000 0.935 84 Q HN 0.335 nan 8.270 nan 0.000 0.455 85 E N -0.265 119.938 120.200 0.005 0.000 2.415 85 E HA 0.035 4.385 4.350 0.001 0.000 0.197 85 E C 1.874 178.452 176.600 -0.036 0.000 1.007 85 E CA 0.210 56.621 56.400 0.020 0.000 0.890 85 E CB 0.298 30.038 29.700 0.067 0.000 0.891 85 E HN 0.187 nan 8.360 nan 0.000 0.496 86 V N 2.080 121.922 119.914 -0.120 0.000 2.282 86 V HA -0.222 3.898 4.120 0.001 0.000 0.249 86 V C -0.665 175.335 176.094 -0.156 0.000 1.057 86 V CA 2.164 64.323 62.300 -0.234 0.000 1.032 86 V CB -1.564 29.709 31.823 -0.918 0.000 0.645 86 V HN 0.167 nan 8.190 nan 0.000 0.447 87 P HA -0.112 nan 4.420 nan 0.000 0.214 87 P C 1.359 178.596 177.300 -0.106 0.000 1.163 87 P CA 1.497 64.543 63.100 -0.089 0.000 0.883 87 P CB -0.114 31.569 31.700 -0.028 0.000 0.788 88 N N -0.836 117.722 118.700 -0.236 0.000 2.188 88 N HA -0.075 4.666 4.740 0.001 0.000 0.184 88 N C 1.708 177.016 175.510 -0.337 0.000 1.018 88 N CA 1.368 54.122 53.050 -0.493 0.000 0.858 88 N CB -0.993 36.800 38.487 -1.157 0.000 0.989 88 N HN 0.024 nan 8.380 nan 0.000 0.426 89 A N -0.071 122.665 122.820 -0.139 0.000 1.940 89 A HA -0.090 4.230 4.320 0.001 0.000 0.219 89 A C 1.544 178.918 177.584 -0.350 0.000 1.176 89 A CA 1.218 53.172 52.037 -0.138 0.000 0.631 89 A CB -0.648 18.217 19.000 -0.225 0.000 0.814 89 A HN 0.283 nan 8.150 nan 0.000 0.446 90 F N -1.840 118.064 119.950 -0.077 0.000 2.704 90 F HA 0.340 4.868 4.527 0.001 0.000 0.304 90 F C 1.876 177.646 175.800 -0.051 0.000 1.094 90 F CA 0.516 58.481 58.000 -0.058 0.000 1.275 90 F CB 0.673 39.629 39.000 -0.074 0.000 1.073 90 F HN 0.274 nan 8.300 nan 0.000 0.586 91 G N -0.017 108.819 108.800 0.059 0.000 4.008 91 G HA2 0.176 4.136 3.960 0.001 0.000 0.278 91 G HA3 0.176 4.136 3.960 0.001 0.000 0.278 91 G C -0.063 174.829 174.900 -0.015 0.000 1.021 91 G CA -0.271 44.846 45.100 0.029 0.000 0.833 91 G HN 0.073 nan 8.290 nan 0.000 0.454 92 R N 1.143 121.617 120.500 -0.043 0.000 2.422 92 R HA 0.502 4.843 4.340 0.001 0.000 0.307 92 R C -0.824 175.516 176.300 0.066 0.000 1.004 92 R CA -0.328 55.757 56.100 -0.026 0.000 0.882 92 R CB 1.621 31.825 30.300 -0.160 0.000 1.164 92 R HN -0.058 nan 8.270 nan 0.000 0.489 93 V N 6.436 126.404 119.914 0.090 0.000 2.673 93 V HA 0.019 4.140 4.120 0.001 0.000 0.303 93 V C 0.993 177.198 176.094 0.184 0.000 1.046 93 V CA 0.291 62.666 62.300 0.125 0.000 1.126 93 V CB 0.603 32.523 31.823 0.163 0.000 0.934 93 V HN 0.925 nan 8.190 nan 0.000 0.487 94 L N 4.130 125.478 121.223 0.208 0.000 3.418 94 L HA -0.175 4.166 4.340 0.001 0.000 0.493 94 L C -0.835 176.262 176.870 0.378 0.000 1.315 94 L CA 0.234 55.249 54.840 0.291 0.000 0.885 94 L CB -1.759 40.435 42.059 0.225 0.000 1.727 94 L HN 0.751 nan 8.230 nan 0.000 0.837 95 Y N 0.368 120.754 120.300 0.142 0.000 2.386 95 Y HA 0.696 5.246 4.550 0.001 0.000 0.334 95 Y C -0.160 175.675 175.900 -0.108 0.000 1.002 95 Y CA -0.025 58.117 58.100 0.070 0.000 1.068 95 Y CB 2.025 40.495 38.460 0.016 0.000 1.203 95 Y HN 0.167 nan 8.280 nan 0.000 0.443 96 S N 1.999 117.407 115.700 -0.486 0.000 2.567 96 S HA 0.359 4.829 4.470 0.001 0.000 0.270 96 S C -0.413 173.837 174.600 -0.584 0.000 1.152 96 S CA -0.093 57.751 58.200 -0.595 0.000 0.835 96 S CB 0.816 63.386 63.200 -1.050 0.000 1.115 96 S HN 0.849 nan 8.310 nan 0.000 0.459 97 S N 1.642 117.109 115.700 -0.389 0.000 2.572 97 S HA 0.356 4.827 4.470 0.001 0.000 0.228 97 S C 0.347 174.806 174.600 -0.236 0.000 0.963 97 S CA -0.362 57.679 58.200 -0.265 0.000 0.939 97 S CB -0.338 62.775 63.200 -0.145 0.000 0.804 97 S HN 0.627 nan 8.310 nan 0.000 0.480 98 K N 0.264 120.443 120.400 -0.368 0.000 2.514 98 K HA 0.286 4.606 4.320 0.001 0.000 0.207 98 K C -0.376 176.139 176.600 -0.141 0.000 1.035 98 K CA -0.190 55.962 56.287 -0.225 0.000 1.113 98 K CB 0.100 32.484 32.500 -0.193 0.000 0.846 98 K HN 0.249 nan 8.250 nan 0.000 0.491 99 Y N 0.311 120.580 120.300 -0.051 0.000 2.529 99 Y HA 0.040 4.590 4.550 0.001 0.000 0.290 99 Y C 1.009 176.896 175.900 -0.022 0.000 1.177 99 Y CA -0.675 57.405 58.100 -0.033 0.000 1.305 99 Y CB -0.022 38.414 38.460 -0.040 0.000 1.047 99 Y HN -0.164 nan 8.280 nan 0.000 0.522 100 V N 1.580 121.550 119.914 0.092 0.000 2.881 100 V HA 0.009 4.129 4.120 0.001 0.000 0.303 100 V C 0.606 176.730 176.094 0.050 0.000 1.070 100 V CA -0.623 61.708 62.300 0.053 0.000 1.074 100 V CB 1.047 32.879 31.823 0.015 0.000 1.012 100 V HN 0.324 nan 8.190 nan 0.000 0.482 101 N N 6.019 124.747 118.700 0.046 0.000 2.434 101 N HA 0.151 4.892 4.740 0.001 0.000 0.273 101 N C -0.336 175.197 175.510 0.039 0.000 1.210 101 N CA -0.032 53.055 53.050 0.063 0.000 0.992 101 N CB -0.037 38.486 38.487 0.059 0.000 1.355 101 N HN 0.624 nan 8.380 nan 0.000 0.495 102 R N 2.851 123.369 120.500 0.031 0.000 2.664 102 R HA 0.024 4.364 4.340 0.001 0.000 0.260 102 R C -1.623 174.683 176.300 0.010 0.000 1.062 102 R CA -0.634 55.474 56.100 0.012 0.000 0.902 102 R CB 0.994 31.289 30.300 -0.008 0.000 1.258 102 R HN 0.510 nan 8.270 nan 0.000 0.465 103 Q N 3.009 122.818 119.800 0.014 0.000 2.324 103 Q HA 0.189 4.530 4.340 0.001 0.000 0.257 103 Q C -0.877 175.135 176.000 0.020 0.000 1.080 103 Q CA 0.317 56.134 55.803 0.023 0.000 0.907 103 Q CB 0.547 29.308 28.738 0.040 0.000 1.274 103 Q HN 0.670 nan 8.270 nan 0.000 0.434 104 T N 0.255 114.820 114.554 0.018 0.000 2.901 104 T HA 0.443 4.793 4.350 0.001 0.000 0.293 104 T C 0.615 175.340 174.700 0.043 0.000 1.084 104 T CA -0.924 61.189 62.100 0.023 0.000 1.008 104 T CB 1.461 70.326 68.868 -0.005 0.000 1.170 104 T HN 0.661 nan 8.240 nan 0.000 0.509 105 R N 0.532 121.067 120.500 0.058 0.000 2.075 105 R HA 0.201 4.541 4.340 0.001 0.000 0.232 105 R C 1.543 177.861 176.300 0.031 0.000 1.126 105 R CA 0.983 57.130 56.100 0.078 0.000 0.963 105 R CB -0.648 29.709 30.300 0.094 0.000 0.858 105 R HN 0.772 nan 8.270 nan 0.000 0.435 106 G N 0.337 109.131 108.800 -0.011 0.000 2.562 106 G HA2 0.340 4.301 3.960 0.001 0.000 0.275 106 G HA3 0.340 4.301 3.960 0.001 0.000 0.275 106 G C 0.518 175.350 174.900 -0.113 0.000 1.196 106 G CA -0.160 44.900 45.100 -0.066 0.000 0.908 106 G HN 0.369 nan 8.290 nan 0.000 0.524 107 M N -2.224 117.265 119.600 -0.185 0.000 1.740 107 M HA 0.228 4.709 4.480 0.001 0.000 0.372 107 M C 0.174 176.415 176.300 -0.099 0.000 0.813 107 M CA -0.037 55.134 55.300 -0.214 0.000 1.175 107 M CB 0.398 32.806 32.600 -0.319 0.000 2.356 107 M HN 0.378 nan 8.290 nan 0.000 0.855 108 Y N 2.265 122.634 120.300 0.115 0.000 2.509 108 Y HA 0.603 5.154 4.550 0.001 0.000 0.270 108 Y C 1.818 177.847 175.900 0.215 0.000 1.103 108 Y CA 0.750 58.965 58.100 0.192 0.000 1.278 108 Y CB 0.176 38.693 38.460 0.095 0.000 1.087 108 Y HN 0.553 nan 8.280 nan 0.000 0.542 109 G N 0.752 109.627 108.800 0.125 0.000 2.198 109 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 109 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 109 G C 0.755 175.704 174.900 0.082 0.000 1.025 109 G CA 0.793 45.910 45.100 0.029 0.000 0.769 109 G HN 0.458 nan 8.290 nan 0.000 0.507 110 L N -1.079 120.175 121.223 0.052 0.000 2.586 110 L HA 0.325 4.666 4.340 0.001 0.000 0.204 110 L C 2.705 179.524 176.870 -0.084 0.000 1.053 110 L CA 1.702 56.499 54.840 -0.072 0.000 0.856 110 L CB -0.853 41.081 42.059 -0.207 0.000 1.192 110 L HN 0.376 nan 8.230 nan 0.000 0.484 111 G N 0.895 109.679 108.800 -0.026 0.000 2.864 111 G HA2 -0.461 3.499 3.960 0.001 0.000 0.250 111 G HA3 -0.461 3.499 3.960 0.001 0.000 0.250 111 G C 1.443 176.341 174.900 -0.003 0.000 1.154 111 G CA 2.013 47.108 45.100 -0.008 0.000 0.755 111 G HN 0.305 nan 8.290 nan 0.000 0.697 112 V N 0.674 120.579 119.914 -0.015 0.000 2.515 112 V HA -0.038 4.082 4.120 0.001 0.000 0.250 112 V C 2.795 178.907 176.094 0.029 0.000 1.058 112 V CA 2.829 65.151 62.300 0.037 0.000 1.064 112 V CB -0.336 31.518 31.823 0.051 0.000 0.675 112 V HN 0.516 nan 8.190 nan 0.000 0.461 113 K N 0.387 120.772 120.400 -0.026 0.000 2.211 113 K HA 0.019 4.339 4.320 0.001 0.000 0.203 113 K C 2.208 178.745 176.600 -0.104 0.000 1.050 113 K CA 1.290 57.560 56.287 -0.028 0.000 0.945 113 K CB -0.442 32.041 32.500 -0.028 0.000 0.732 113 K HN 0.555 nan 8.250 nan 0.000 0.451 114 A N 1.335 124.039 122.820 -0.192 0.000 1.933 114 A HA -0.112 4.209 4.320 0.001 0.000 0.218 114 A C 2.359 179.562 177.584 -0.634 0.000 1.175 114 A CA 1.821 53.613 52.037 -0.409 0.000 0.628 114 A CB -0.727 18.017 19.000 -0.427 0.000 0.814 114 A HN 0.313 nan 8.150 nan 0.000 0.444 115 A N -0.535 122.077 122.820 -0.346 0.000 1.930 115 A HA 0.032 4.352 4.320 0.001 0.000 0.217 115 A C 2.190 179.777 177.584 0.004 0.000 1.175 115 A CA 1.665 53.639 52.037 -0.106 0.000 0.627 115 A CB -0.869 18.255 19.000 0.207 0.000 0.815 115 A HN 0.391 nan 8.150 nan 0.000 0.443 116 V N 0.129 120.048 119.914 0.008 0.000 2.407 116 V HA -0.263 3.858 4.120 0.001 0.000 0.248 116 V C 2.541 178.640 176.094 0.009 0.000 1.055 116 V CA 1.929 64.252 62.300 0.039 0.000 1.049 116 V CB -0.795 31.065 31.823 0.063 0.000 0.662 116 V HN 0.556 nan 8.190 nan 0.000 0.455 117 L N -1.534 119.665 121.223 -0.039 0.000 2.027 117 L HA -0.185 4.156 4.340 0.001 0.000 0.206 117 L C 2.504 179.370 176.870 -0.007 0.000 1.074 117 L CA 1.923 56.743 54.840 -0.032 0.000 0.745 117 L CB -0.680 41.352 42.059 -0.045 0.000 0.898 117 L HN 0.344 nan 8.230 nan 0.000 0.433 118 Y N 0.113 120.310 120.300 -0.172 0.000 2.165 118 Y HA -0.317 4.233 4.550 0.001 0.000 0.286 118 Y C 2.991 178.952 175.900 0.102 0.000 1.155 118 Y CA 1.630 59.710 58.100 -0.033 0.000 1.164 118 Y CB -0.344 38.045 38.460 -0.118 0.000 0.978 118 Y HN 0.105 nan 8.280 nan 0.000 0.513 119 S N -0.385 115.379 115.700 0.108 0.000 2.359 119 S HA -0.300 4.171 4.470 0.001 0.000 0.224 119 S C 2.002 176.587 174.600 -0.023 0.000 1.035 119 S CA 1.988 60.219 58.200 0.052 0.000 1.018 119 S CB -0.324 62.925 63.200 0.082 0.000 0.876 119 S HN 0.696 nan 8.310 nan 0.000 0.448 120 Q N -0.311 119.466 119.800 -0.038 0.000 2.123 120 Q HA 0.041 4.382 4.340 0.001 0.000 0.199 120 Q C 2.243 178.160 176.000 -0.139 0.000 0.966 120 Q CA 1.435 57.201 55.803 -0.063 0.000 0.845 120 Q CB -0.150 28.562 28.738 -0.043 0.000 0.907 120 Q HN 0.601 nan 8.270 nan 0.000 0.439 121 M N -0.791 118.667 119.600 -0.236 0.000 2.279 121 M HA -0.170 4.310 4.480 0.001 0.000 0.264 121 M C 1.101 176.996 176.300 -0.675 0.000 1.062 121 M CA 1.228 56.246 55.300 -0.471 0.000 1.099 121 M CB 0.086 32.332 32.600 -0.590 0.000 1.394 121 M HN 0.230 nan 8.290 nan 0.000 0.426 122 H N -1.550 117.413 119.070 -0.179 0.000 3.255 122 H HA 0.254 4.810 4.556 0.001 0.000 0.256 122 H C 0.109 175.376 175.328 -0.101 0.000 1.049 122 H CA 0.232 56.181 56.048 -0.165 0.000 1.202 122 H CB 0.502 30.097 29.762 -0.278 0.000 1.497 122 H HN 0.372 nan 8.280 nan 0.000 0.503 123 Q N 0.496 120.293 119.800 -0.005 0.000 2.626 123 Q HA 0.243 4.584 4.340 0.001 0.000 0.300 123 Q C -0.638 175.354 176.000 -0.013 0.000 0.988 123 Q CA -0.681 55.122 55.803 0.000 0.000 0.761 123 Q CB 0.864 29.611 28.738 0.015 0.000 1.494 123 Q HN -0.012 nan 8.270 nan 0.000 0.439 124 D N -1.349 119.047 120.400 -0.008 0.000 2.407 124 D HA 0.141 4.782 4.640 0.001 0.000 0.208 124 D C -0.354 175.943 176.300 -0.004 0.000 1.083 124 D CA -0.109 53.885 54.000 -0.010 0.000 0.844 124 D CB 0.382 41.176 40.800 -0.010 0.000 0.967 124 D HN 0.197 nan 8.370 nan 0.000 0.506 125 K N 2.003 122.404 120.400 0.001 0.000 2.298 125 K HA 0.314 4.635 4.320 0.001 0.000 0.280 125 K C -2.370 174.235 176.600 0.009 0.000 1.032 125 K CA -1.905 54.384 56.287 0.004 0.000 0.958 125 K CB 0.762 33.266 32.500 0.005 0.000 0.978 125 K HN 0.142 nan 8.250 nan 0.000 0.472 126 P HA 0.202 nan 4.420 nan 0.000 0.276 126 P C 0.113 177.420 177.300 0.011 0.000 1.252 126 P CA -0.625 62.482 63.100 0.012 0.000 0.802 126 P CB 0.255 31.963 31.700 0.013 0.000 1.035 127 I N -2.115 118.461 120.570 0.010 0.000 2.754 127 I HA 0.263 4.434 4.170 0.001 0.000 0.285 127 I C -0.250 175.849 176.117 -0.029 0.000 1.166 127 I CA -0.026 61.270 61.300 -0.007 0.000 1.417 127 I CB 0.245 38.239 38.000 -0.010 0.000 1.382 127 I HN 0.231 nan 8.210 nan 0.000 0.588 128 E N 6.014 126.188 120.200 -0.044 0.000 2.158 128 E HA 0.630 4.981 4.350 0.001 0.000 0.271 128 E C -1.213 175.332 176.600 -0.092 0.000 0.911 128 E CA -0.584 55.793 56.400 -0.039 0.000 0.767 128 E CB 2.360 32.049 29.700 -0.019 0.000 1.120 128 E HN 0.515 nan 8.360 nan 0.000 0.405 129 I N 2.557 123.087 120.570 -0.067 0.000 2.436 129 I HA 0.211 4.382 4.170 0.001 0.000 0.289 129 I C -0.369 175.817 176.117 0.115 0.000 1.010 129 I CA -0.379 60.860 61.300 -0.102 0.000 1.098 129 I CB 1.666 39.438 38.000 -0.380 0.000 1.266 129 I HN 0.363 nan 8.210 nan 0.000 0.434 130 E N 3.874 124.139 120.200 0.109 0.000 2.222 130 E HA 0.656 5.006 4.350 0.001 0.000 0.267 130 E C -0.929 175.855 176.600 0.307 0.000 0.884 130 E CA -0.801 55.716 56.400 0.194 0.000 0.764 130 E CB 2.828 32.568 29.700 0.067 0.000 1.169 130 E HN 0.463 nan 8.360 nan 0.000 0.413 131 T N 0.541 115.330 114.554 0.392 0.000 2.923 131 T HA 0.369 4.719 4.350 0.001 0.000 0.311 131 T C -1.619 173.317 174.700 0.394 0.000 1.183 131 T CA -0.565 61.765 62.100 0.383 0.000 1.020 131 T CB 1.692 70.729 68.868 0.280 0.000 1.165 131 T HN 0.272 nan 8.240 nan 0.000 0.482 132 S N 4.700 120.538 115.700 0.229 0.000 2.620 132 S HA 0.604 5.074 4.470 0.001 0.000 0.244 132 S C -2.810 171.871 174.600 0.135 0.000 1.192 132 S CA -1.112 57.204 58.200 0.193 0.000 1.148 132 S CB 0.823 64.064 63.200 0.068 0.000 1.106 132 S HN 0.503 nan 8.310 nan 0.000 0.474 133 P HA 0.016 nan 4.420 nan 0.000 0.271 133 P C -0.118 177.238 177.300 0.092 0.000 1.238 133 P CA -0.383 62.770 63.100 0.088 0.000 0.794 133 P CB 0.415 32.157 31.700 0.070 0.000 0.959 134 V N 2.888 122.789 119.914 -0.022 0.000 2.644 134 V HA -0.114 4.006 4.120 0.001 0.000 0.305 134 V C 0.742 176.793 176.094 -0.072 0.000 1.053 134 V CA 0.971 63.196 62.300 -0.126 0.000 1.186 134 V CB -1.142 30.605 31.823 -0.126 0.000 0.895 134 V HN 0.668 nan 8.190 nan 0.000 0.490 135 N N 2.687 121.299 118.700 -0.146 0.000 2.828 135 N HA -0.163 4.577 4.740 0.001 0.000 0.248 135 N C 0.366 175.937 175.510 0.101 0.000 1.044 135 N CA 1.478 54.517 53.050 -0.019 0.000 0.851 135 N CB -1.265 37.210 38.487 -0.020 0.000 1.136 135 N HN 0.829 nan 8.380 nan 0.000 0.572 136 S N -0.024 115.787 115.700 0.184 0.000 2.528 136 S HA 0.278 4.748 4.470 0.001 0.000 0.277 136 S C 1.097 175.808 174.600 0.184 0.000 1.297 136 S CA -0.244 58.082 58.200 0.210 0.000 1.052 136 S CB 0.849 64.220 63.200 0.284 0.000 0.917 136 S HN 0.190 nan 8.310 nan 0.000 0.492 137 K N 3.049 123.521 120.400 0.120 0.000 2.444 137 K HA 0.193 4.513 4.320 0.001 0.000 0.193 137 K C 0.438 177.031 176.600 -0.011 0.000 1.024 137 K CA 0.302 56.625 56.287 0.060 0.000 1.077 137 K CB 0.258 32.786 32.500 0.046 0.000 0.833 137 K HN 0.452 nan 8.250 nan 0.000 0.517 138 R N 0.571 121.038 120.500 -0.055 0.000 2.803 138 R HA 0.449 4.790 4.340 0.001 0.000 0.276 138 R C -0.558 175.581 176.300 -0.268 0.000 0.978 138 R CA -0.805 55.133 56.100 -0.269 0.000 0.939 138 R CB 1.755 31.705 30.300 -0.583 0.000 1.179 138 R HN -0.039 nan 8.270 nan 0.000 0.472 139 I N 2.661 123.078 120.570 -0.254 0.000 2.312 139 I HA 0.249 4.419 4.170 0.001 0.000 0.290 139 I C -0.696 175.272 176.117 -0.248 0.000 1.008 139 I CA -0.670 60.571 61.300 -0.098 0.000 1.226 139 I CB 0.543 38.552 38.000 0.015 0.000 1.371 139 I HN 0.341 nan 8.210 nan 0.000 0.468 140 Y N 4.265 124.625 120.300 0.101 0.000 2.327 140 Y HA 0.356 4.906 4.550 0.001 0.000 0.336 140 Y C 0.992 176.905 175.900 0.022 0.000 1.035 140 Y CA -0.576 57.543 58.100 0.031 0.000 1.165 140 Y CB 1.291 39.846 38.460 0.157 0.000 1.181 140 Y HN 0.503 nan 8.280 nan 0.000 0.494 141 T N 0.432 114.913 114.554 -0.122 0.000 2.885 141 T HA 0.826 5.176 4.350 0.001 0.000 0.285 141 T C -1.015 173.458 174.700 -0.379 0.000 1.019 141 T CA -0.847 61.201 62.100 -0.086 0.000 1.010 141 T CB 1.205 70.024 68.868 -0.081 0.000 1.022 141 T HN 0.346 nan 8.240 nan 0.000 0.466 142 F N -0.088 119.860 119.950 -0.004 0.000 2.619 142 F HA 0.621 5.148 4.527 0.001 0.000 0.308 142 F C 0.021 175.795 175.800 -0.043 0.000 1.097 142 F CA -1.138 56.852 58.000 -0.017 0.000 0.953 142 F CB 2.642 41.623 39.000 -0.032 0.000 1.287 142 F HN 0.413 nan 8.300 nan 0.000 0.446 143 K N 3.306 123.795 120.400 0.147 0.000 2.397 143 K HA 0.794 5.115 4.320 0.001 0.000 0.253 143 K C -1.544 175.107 176.600 0.085 0.000 0.932 143 K CA -0.625 55.709 56.287 0.079 0.000 0.795 143 K CB 2.527 35.047 32.500 0.035 0.000 1.159 143 K HN 0.498 nan 8.250 nan 0.000 0.424 144 L N 2.057 123.312 121.223 0.053 0.000 2.393 144 L HA 0.590 4.930 4.340 0.001 0.000 0.260 144 L C -0.547 176.343 176.870 0.034 0.000 1.002 144 L CA -0.983 53.887 54.840 0.050 0.000 0.818 144 L CB 2.317 44.401 42.059 0.042 0.000 1.369 144 L HN 0.488 nan 8.230 nan 0.000 0.412 145 K N 1.145 121.565 120.400 0.033 0.000 2.399 145 K HA 0.703 5.024 4.320 0.001 0.000 0.260 145 K C -1.462 175.153 176.600 0.026 0.000 1.049 145 K CA -0.844 55.458 56.287 0.025 0.000 0.890 145 K CB 2.722 35.231 32.500 0.016 0.000 1.430 145 K HN 0.352 nan 8.250 nan 0.000 0.459 146 I N 1.000 121.582 120.570 0.021 0.000 2.433 146 I HA 0.131 4.301 4.170 0.001 0.000 0.292 146 I C -0.745 175.382 176.117 0.015 0.000 1.001 146 I CA -0.715 60.597 61.300 0.021 0.000 1.119 146 I CB 1.736 39.751 38.000 0.025 0.000 1.289 146 I HN 0.494 nan 8.210 nan 0.000 0.438 147 D N 6.973 127.382 120.400 0.016 0.000 2.402 147 D HA 0.112 4.753 4.640 0.001 0.000 0.235 147 D C 1.184 177.496 176.300 0.021 0.000 1.226 147 D CA -0.173 53.836 54.000 0.015 0.000 0.918 147 D CB 0.843 41.651 40.800 0.013 0.000 1.043 147 D HN 0.586 nan 8.370 nan 0.000 0.506 148 I N 1.942 122.525 120.570 0.021 0.000 2.286 148 I HA -0.178 3.992 4.170 0.001 0.000 0.248 148 I C 1.837 177.976 176.117 0.037 0.000 1.115 148 I CA 0.797 62.117 61.300 0.033 0.000 1.392 148 I CB -0.240 37.777 38.000 0.028 0.000 1.065 148 I HN 0.238 nan 8.210 nan 0.000 0.418 149 N N 2.004 120.720 118.700 0.026 0.000 2.084 149 N HA -0.219 4.522 4.740 0.001 0.000 0.190 149 N C 1.780 177.308 175.510 0.029 0.000 1.030 149 N CA 1.716 54.782 53.050 0.026 0.000 0.849 149 N CB -0.036 38.462 38.487 0.018 0.000 1.012 149 N HN 0.502 nan 8.380 nan 0.000 0.423 150 K N 0.461 120.876 120.400 0.025 0.000 2.418 150 K HA -0.014 4.307 4.320 0.001 0.000 0.195 150 K C 0.262 176.880 176.600 0.031 0.000 1.035 150 K CA -0.062 56.240 56.287 0.025 0.000 1.003 150 K CB -0.030 32.481 32.500 0.018 0.000 0.793 150 K HN 0.179 nan 8.250 nan 0.000 0.494 151 N N 2.280 121.003 118.700 0.037 0.000 2.696 151 N HA -0.188 4.552 4.740 0.001 0.000 0.256 151 N C -1.648 173.877 175.510 0.025 0.000 1.031 151 N CA 1.003 54.080 53.050 0.045 0.000 0.730 151 N CB -0.941 37.585 38.487 0.065 0.000 0.894 151 N HN 0.466 nan 8.380 nan 0.000 0.544 152 E N -1.490 118.717 120.200 0.012 0.000 2.429 152 E HA 0.592 4.943 4.350 0.001 0.000 0.276 152 E C -2.996 173.600 176.600 -0.006 0.000 0.953 152 E CA -2.325 54.069 56.400 -0.009 0.000 0.787 152 E CB 1.322 31.015 29.700 -0.011 0.000 1.307 152 E HN 0.013 nan 8.360 nan 0.000 0.458 153 P HA 0.143 nan 4.420 nan 0.000 0.268 153 P C -0.599 176.709 177.300 0.013 0.000 1.205 153 P CA 0.114 63.214 63.100 -0.001 0.000 0.771 153 P CB 0.465 32.158 31.700 -0.012 0.000 0.858 154 I N 3.528 124.111 120.570 0.023 0.000 2.355 154 I HA 0.303 4.473 4.170 0.001 0.000 0.288 154 I C 0.358 176.500 176.117 0.043 0.000 0.999 154 I CA -0.681 60.636 61.300 0.027 0.000 1.163 154 I CB 0.843 38.856 38.000 0.021 0.000 1.316 154 I HN 0.130 nan 8.210 nan 0.000 0.454 155 I N 7.151 127.752 120.570 0.051 0.000 2.308 155 I HA 0.070 4.241 4.170 0.001 0.000 0.293 155 I C 1.079 177.227 176.117 0.051 0.000 1.078 155 I CA -0.025 61.320 61.300 0.075 0.000 1.292 155 I CB 1.081 39.136 38.000 0.093 0.000 1.423 155 I HN 0.465 nan 8.210 nan 0.000 0.493 156 V N 5.078 125.022 119.914 0.050 0.000 2.379 156 V HA 0.032 4.152 4.120 0.001 0.000 0.243 156 V C 0.809 176.916 176.094 0.020 0.000 1.035 156 V CA 1.245 63.562 62.300 0.029 0.000 1.035 156 V CB -0.428 31.409 31.823 0.024 0.000 0.673 156 V HN 0.691 nan 8.190 nan 0.000 0.457 157 E N -0.725 119.491 120.200 0.027 0.000 2.367 157 E HA 0.704 5.055 4.350 0.001 0.000 0.273 157 E C -0.753 175.832 176.600 -0.026 0.000 0.903 157 E CA -0.743 55.655 56.400 -0.004 0.000 0.764 157 E CB 2.999 32.690 29.700 -0.016 0.000 1.252 157 E HN 0.111 nan 8.360 nan 0.000 0.446 158 R N 0.858 121.299 120.500 -0.099 0.000 2.560 158 R HA 0.573 4.914 4.340 0.001 0.000 0.267 158 R C -1.216 174.953 176.300 -0.217 0.000 1.150 158 R CA -0.291 55.662 56.100 -0.246 0.000 0.997 158 R CB 1.606 31.807 30.300 -0.166 0.000 1.250 158 R HN 0.711 nan 8.270 nan 0.000 0.433 159 G N 0.649 109.276 108.800 -0.288 0.000 2.561 159 G HA2 0.560 4.520 3.960 0.001 0.000 0.310 159 G HA3 0.560 4.520 3.960 0.001 0.000 0.310 159 G C -1.543 173.248 174.900 -0.183 0.000 1.292 159 G CA -0.075 44.919 45.100 -0.177 0.000 0.811 159 G HN 0.743 nan 8.290 nan 0.000 0.482 160 S N -2.384 113.222 115.700 -0.156 0.000 2.615 160 S HA 0.822 5.292 4.470 0.001 0.000 0.269 160 S C -1.762 172.727 174.600 -0.185 0.000 1.161 160 S CA -0.692 57.371 58.200 -0.228 0.000 0.817 160 S CB 1.869 64.865 63.200 -0.339 0.000 1.131 160 S HN 1.497 nan 8.310 nan 0.000 0.467 161 V N 1.341 121.128 119.914 -0.211 0.000 3.012 161 V HA 0.461 4.582 4.120 0.001 0.000 0.307 161 V C -0.864 175.140 176.094 -0.151 0.000 1.166 161 V CA -0.874 61.339 62.300 -0.146 0.000 0.974 161 V CB 2.055 33.808 31.823 -0.116 0.000 1.040 161 V HN 1.130 nan 8.190 nan 0.000 0.428 162 E N 2.934 123.071 120.200 -0.105 0.000 2.384 162 E HA 0.041 4.391 4.350 0.001 0.000 0.266 162 E C -0.010 176.548 176.600 -0.070 0.000 1.012 162 E CA -0.103 56.246 56.400 -0.084 0.000 0.901 162 E CB 0.526 30.194 29.700 -0.054 0.000 0.967 162 E HN 0.655 nan 8.360 nan 0.000 0.435 163 N N 3.149 121.814 118.700 -0.058 0.000 2.895 163 N HA -0.050 4.691 4.740 0.001 0.000 0.277 163 N C 0.405 175.900 175.510 -0.025 0.000 1.185 163 N CA -0.075 52.952 53.050 -0.038 0.000 1.106 163 N CB 0.372 38.836 38.487 -0.038 0.000 1.422 163 N HN 0.583 nan 8.380 nan 0.000 0.521 164 T N 1.079 115.618 114.554 -0.026 0.000 3.043 164 T HA -0.009 4.341 4.350 0.001 0.000 0.263 164 T C 2.092 176.787 174.700 -0.009 0.000 1.094 164 T CA 1.322 63.412 62.100 -0.016 0.000 1.127 164 T CB 0.118 68.973 68.868 -0.022 0.000 0.905 164 T HN 0.592 nan 8.240 nan 0.000 0.490 165 R N 0.343 120.838 120.500 -0.009 0.000 2.300 165 R HA 0.529 4.869 4.340 0.001 0.000 0.199 165 R C 1.643 177.952 176.300 0.014 0.000 0.920 165 R CA 0.891 56.994 56.100 0.004 0.000 1.046 165 R CB -1.085 29.216 30.300 0.001 0.000 0.984 165 R HN 0.750 nan 8.270 nan 0.000 0.493 166 G N 0.235 109.024 108.800 -0.017 0.000 2.291 166 G HA2 -0.181 3.779 3.960 0.001 0.000 0.271 166 G HA3 -0.181 3.779 3.960 0.001 0.000 0.271 166 G C -0.142 174.645 174.900 -0.188 0.000 1.099 166 G CA 0.084 45.136 45.100 -0.080 0.000 0.919 166 G HN 0.903 nan 8.290 nan 0.000 0.496 167 F N 3.036 122.765 119.950 -0.369 0.000 2.420 167 F HA 0.660 5.187 4.527 0.001 0.000 0.352 167 F C 0.275 175.757 175.800 -0.531 0.000 1.108 167 F CA -1.023 56.798 58.000 -0.298 0.000 1.162 167 F CB 0.681 39.591 39.000 -0.150 0.000 1.118 167 F HN 0.291 nan 8.300 nan 0.000 0.510 168 H N 4.979 123.668 119.070 -0.635 0.000 2.823 168 H HA 0.648 5.204 4.556 0.001 0.000 0.332 168 H C 0.312 175.191 175.328 -0.748 0.000 0.980 168 H CA -0.309 55.377 56.048 -0.603 0.000 1.286 168 H CB 1.103 30.718 29.762 -0.244 0.000 1.541 168 H HN 0.967 nan 8.280 nan 0.000 0.521 169 G N 1.578 109.987 108.800 -0.652 0.000 2.332 169 G HA2 0.081 4.042 3.960 0.001 0.000 0.265 169 G HA3 0.081 4.042 3.960 0.001 0.000 0.265 169 G C -1.388 173.416 174.900 -0.160 0.000 1.329 169 G CA -0.693 44.191 45.100 -0.361 0.000 0.949 169 G HN 0.528 nan 8.290 nan 0.000 0.476 170 T N -0.087 114.542 114.554 0.126 0.000 2.933 170 T HA 0.687 5.038 4.350 0.001 0.000 0.305 170 T C -0.740 174.154 174.700 0.322 0.000 1.092 170 T CA 0.115 62.378 62.100 0.272 0.000 1.008 170 T CB 1.678 70.663 68.868 0.196 0.000 1.102 170 T HN 1.165 nan 8.240 nan 0.000 0.469 171 S N 1.857 117.722 115.700 0.275 0.000 2.478 171 S HA 0.750 5.221 4.470 0.001 0.000 0.312 171 S C -0.984 173.652 174.600 0.060 0.000 1.094 171 S CA -0.494 57.796 58.200 0.149 0.000 1.081 171 S CB 0.531 63.771 63.200 0.067 0.000 1.007 171 S HN 0.511 nan 8.310 nan 0.000 0.475 172 V N 3.544 123.487 119.914 0.049 0.000 2.588 172 V HA 0.882 5.003 4.120 0.001 0.000 0.304 172 V C -0.101 176.002 176.094 0.016 0.000 1.042 172 V CA -0.673 61.621 62.300 -0.011 0.000 0.877 172 V CB 1.367 33.214 31.823 0.040 0.000 0.996 172 V HN 1.061 nan 8.190 nan 0.000 0.425 173 A N 6.083 128.898 122.820 -0.008 0.000 2.374 173 A HA 0.952 5.272 4.320 0.001 0.000 0.305 173 A C -1.052 176.546 177.584 0.024 0.000 1.053 173 A CA -0.455 51.593 52.037 0.018 0.000 0.726 173 A CB 1.097 20.103 19.000 0.009 0.000 1.229 173 A HN 0.755 nan 8.150 nan 0.000 0.431 174 I N 1.340 121.943 120.570 0.056 0.000 2.569 174 I HA 0.336 4.506 4.170 0.001 0.000 0.290 174 I C -0.199 175.976 176.117 0.097 0.000 1.088 174 I CA -0.463 60.882 61.300 0.076 0.000 1.047 174 I CB 2.567 40.630 38.000 0.106 0.000 1.237 174 I HN 0.517 nan 8.210 nan 0.000 0.421 175 S N 6.687 122.441 115.700 0.090 0.000 2.442 175 S HA 0.791 5.261 4.470 0.001 0.000 0.297 175 S C -0.424 174.254 174.600 0.130 0.000 1.131 175 S CA -0.503 57.758 58.200 0.101 0.000 1.092 175 S CB 0.991 64.227 63.200 0.060 0.000 0.998 175 S HN 0.507 nan 8.310 nan 0.000 0.478 176 I N 0.011 120.690 120.570 0.181 0.000 3.006 176 I HA 0.619 4.789 4.170 0.001 0.000 0.306 176 I C -3.212 173.048 176.117 0.239 0.000 1.250 176 I CA -3.218 58.214 61.300 0.221 0.000 0.996 176 I CB 1.963 40.193 38.000 0.384 0.000 1.261 176 I HN 0.257 nan 8.210 nan 0.000 0.442 177 P HA 0.403 nan 4.420 nan 0.000 0.271 177 P C -0.322 177.176 177.300 0.330 0.000 1.216 177 P CA 0.110 63.319 63.100 0.182 0.000 0.776 177 P CB 0.908 32.577 31.700 -0.052 0.000 0.881 178 G N 0.628 109.660 108.800 0.386 0.000 2.682 178 G HA2 0.499 4.460 3.960 0.001 0.000 0.290 178 G HA3 0.499 4.460 3.960 0.001 0.000 0.290 178 G C -1.926 173.116 174.900 0.236 0.000 1.425 178 G CA -0.297 44.939 45.100 0.227 0.000 0.807 178 G HN 0.399 nan 8.290 nan 0.000 0.482 179 D N -0.129 120.299 120.400 0.047 0.000 2.364 179 D HA 0.090 4.730 4.640 0.001 0.000 0.251 179 D C 0.749 177.079 176.300 0.051 0.000 1.282 179 D CA -0.767 53.299 54.000 0.109 0.000 0.927 179 D CB 0.386 41.232 40.800 0.076 0.000 1.267 179 D HN 0.511 nan 8.370 nan 0.000 0.531 180 W N 3.939 125.159 121.300 -0.133 0.000 2.335 180 W HA -0.097 4.564 4.660 0.001 0.000 0.311 180 W C -1.319 175.212 176.519 0.021 0.000 1.213 180 W CA 1.031 58.308 57.345 -0.113 0.000 1.274 180 W CB -0.759 28.687 29.460 -0.023 0.000 1.148 180 W HN 0.343 nan 8.180 nan 0.000 0.498 181 P HA -0.173 nan 4.420 nan 0.000 0.216 181 P C 1.317 178.483 177.300 -0.222 0.000 1.150 181 P CA 2.364 65.334 63.100 -0.218 0.000 0.837 181 P CB -0.303 31.382 31.700 -0.024 0.000 0.786 182 K N -0.777 119.543 120.400 -0.133 0.000 2.103 182 K HA 0.057 4.378 4.320 0.001 0.000 0.204 182 K C 2.068 178.579 176.600 -0.148 0.000 1.052 182 K CA 1.306 57.525 56.287 -0.113 0.000 0.945 182 K CB -0.393 32.075 32.500 -0.053 0.000 0.722 182 K HN 0.033 nan 8.250 nan 0.000 0.443 183 A N 1.559 124.277 122.820 -0.169 0.000 2.072 183 A HA -0.085 4.236 4.320 0.001 0.000 0.216 183 A C 1.925 179.358 177.584 -0.251 0.000 1.156 183 A CA 0.804 52.766 52.037 -0.124 0.000 0.701 183 A CB -0.174 18.820 19.000 -0.011 0.000 0.816 183 A HN 0.192 nan 8.150 nan 0.000 0.458 184 K N 1.059 121.092 120.400 -0.612 0.000 2.015 184 K HA -0.259 4.061 4.320 0.001 0.000 0.220 184 K C 2.229 178.705 176.600 -0.208 0.000 1.055 184 K CA 2.500 58.225 56.287 -0.936 0.000 0.951 184 K CB -0.336 31.467 32.500 -1.162 0.000 0.725 184 K HN 0.548 nan 8.250 nan 0.000 0.449 185 S N -0.006 115.607 115.700 -0.145 0.000 2.419 185 S HA -0.135 4.335 4.470 0.001 0.000 0.233 185 S C 1.996 176.612 174.600 0.027 0.000 1.016 185 S CA 1.064 59.254 58.200 -0.017 0.000 0.974 185 S CB -0.279 62.873 63.200 -0.079 0.000 0.786 185 S HN 0.378 nan 8.310 nan 0.000 0.492 186 R N 0.265 120.747 120.500 -0.030 0.000 2.100 186 R HA 0.332 4.673 4.340 0.001 0.000 0.220 186 R C 2.273 178.690 176.300 0.196 0.000 1.091 186 R CA 1.082 57.173 56.100 -0.016 0.000 0.986 186 R CB -0.384 29.766 30.300 -0.251 0.000 0.888 186 R HN 0.431 nan 8.270 nan 0.000 0.444 187 I N -0.267 120.424 120.570 0.201 0.000 2.179 187 I HA -0.313 3.858 4.170 0.001 0.000 0.242 187 I C 1.738 177.875 176.117 0.033 0.000 1.088 187 I CA 1.459 62.840 61.300 0.134 0.000 1.357 187 I CB -0.253 37.810 38.000 0.105 0.000 1.051 187 I HN 0.121 nan 8.210 nan 0.000 0.409 188 Y N 0.774 121.149 120.300 0.124 0.000 2.165 188 Y HA -0.306 4.244 4.550 0.001 0.000 0.286 188 Y C 2.616 178.559 175.900 0.072 0.000 1.155 188 Y CA 1.907 60.091 58.100 0.140 0.000 1.164 188 Y CB -0.359 38.220 38.460 0.197 0.000 0.978 188 Y HN 0.168 nan 8.280 nan 0.000 0.513 189 E N -0.764 119.564 120.200 0.213 0.000 2.072 189 E HA -0.248 4.103 4.350 0.001 0.000 0.191 189 E C 2.063 178.710 176.600 0.078 0.000 0.985 189 E CA 1.314 57.783 56.400 0.115 0.000 0.801 189 E CB -0.663 29.074 29.700 0.062 0.000 0.750 189 E HN 0.557 nan 8.360 nan 0.000 0.452 190 Y N 0.439 120.737 120.300 -0.002 0.000 2.181 190 Y HA -0.163 4.387 4.550 0.001 0.000 0.288 190 Y C 1.891 177.673 175.900 -0.196 0.000 1.146 190 Y CA 2.045 60.110 58.100 -0.059 0.000 1.164 190 Y CB -0.130 38.309 38.460 -0.035 0.000 0.982 190 Y HN 0.058 nan 8.280 nan 0.000 0.515 191 I N 0.274 120.739 120.570 -0.176 0.000 2.252 191 I HA -0.281 3.889 4.170 0.001 0.000 0.245 191 I C 2.523 178.350 176.117 -0.483 0.000 1.102 191 I CA 1.673 62.665 61.300 -0.514 0.000 1.385 191 I CB -0.484 37.132 38.000 -0.640 0.000 1.064 191 I HN 0.169 nan 8.210 nan 0.000 0.414 192 K N 1.425 121.733 120.400 -0.153 0.000 2.009 192 K HA -0.199 4.121 4.320 0.001 0.000 0.210 192 K C 2.313 178.906 176.600 -0.013 0.000 1.049 192 K CA 1.636 57.945 56.287 0.037 0.000 0.929 192 K CB -0.051 32.529 32.500 0.133 0.000 0.714 192 K HN 0.175 nan 8.250 nan 0.000 0.440 193 R N -0.320 120.134 120.500 -0.076 0.000 2.115 193 R HA -0.044 4.296 4.340 0.001 0.000 0.230 193 R C 2.306 178.567 176.300 -0.065 0.000 1.111 193 R CA 1.558 57.642 56.100 -0.025 0.000 0.976 193 R CB -0.246 30.049 30.300 -0.007 0.000 0.870 193 R HN 0.275 nan 8.270 nan 0.000 0.445 194 T N 0.421 114.807 114.554 -0.280 0.000 2.708 194 T HA -0.205 4.145 4.350 0.001 0.000 0.266 194 T C 1.409 176.020 174.700 -0.147 0.000 1.037 194 T CA 1.412 63.327 62.100 -0.308 0.000 1.146 194 T CB -0.399 68.103 68.868 -0.609 0.000 0.865 194 T HN 0.276 nan 8.240 nan 0.000 0.435 195 Y N 1.673 121.779 120.300 -0.322 0.000 2.181 195 Y HA -0.066 4.484 4.550 0.001 0.000 0.288 195 Y C 1.979 177.850 175.900 -0.049 0.000 1.146 195 Y CA 0.663 58.700 58.100 -0.105 0.000 1.164 195 Y CB -0.682 37.710 38.460 -0.113 0.000 0.982 195 Y HN 0.200 nan 8.280 nan 0.000 0.515 196 I N 0.597 121.060 120.570 -0.178 0.000 2.454 196 I HA -0.267 3.904 4.170 0.001 0.000 0.254 196 I C 2.017 177.990 176.117 -0.240 0.000 1.156 196 I CA 1.791 62.937 61.300 -0.258 0.000 1.433 196 I CB -0.341 37.589 38.000 -0.117 0.000 1.082 196 I HN 0.394 nan 8.210 nan 0.000 0.432 197 I N -3.199 117.252 120.570 -0.198 0.000 3.956 197 I HA 0.146 4.316 4.170 0.001 0.000 0.333 197 I C 0.007 176.015 176.117 -0.182 0.000 1.302 197 I CA 0.227 61.401 61.300 -0.211 0.000 1.122 197 I CB 0.071 37.895 38.000 -0.294 0.000 1.013 197 I HN -0.114 nan 8.210 nan 0.000 0.405 198 T N 2.635 117.052 114.554 -0.228 0.000 3.585 198 T HA 0.338 4.688 4.350 0.001 0.000 0.252 198 T C -2.019 172.400 174.700 -0.469 0.000 1.382 198 T CA -0.807 61.042 62.100 -0.419 0.000 1.584 198 T CB 0.602 69.309 68.868 -0.269 0.000 0.892 198 T HN 0.118 nan 8.240 nan 0.000 0.671 199 P HA -0.060 nan 4.420 nan 0.000 0.230 199 P C 0.923 178.174 177.300 -0.082 0.000 1.158 199 P CA 0.643 63.609 63.100 -0.224 0.000 0.769 199 P CB -0.280 31.336 31.700 -0.140 0.000 0.807 200 Y N -1.716 118.581 120.300 -0.004 0.000 2.490 200 Y HA 0.593 5.144 4.550 0.001 0.000 0.281 200 Y C 0.847 176.740 175.900 -0.012 0.000 1.174 200 Y CA -1.079 57.020 58.100 -0.002 0.000 1.295 200 Y CB -0.870 37.583 38.460 -0.011 0.000 1.062 200 Y HN -0.151 nan 8.280 nan 0.000 0.522 201 A N 0.959 123.585 122.820 -0.323 0.000 2.294 201 A HA 0.584 4.905 4.320 0.001 0.000 0.330 201 A C -0.743 176.680 177.584 -0.268 0.000 1.133 201 A CA -0.737 51.088 52.037 -0.354 0.000 0.836 201 A CB 0.995 19.638 19.000 -0.594 0.000 1.190 201 A HN 0.433 nan 8.150 nan 0.000 0.492 202 E N 0.360 120.310 120.200 -0.417 0.000 2.234 202 E HA 0.611 4.962 4.350 0.001 0.000 0.266 202 E C -1.871 174.461 176.600 -0.447 0.000 0.877 202 E CA -0.277 55.969 56.400 -0.255 0.000 0.758 202 E CB 1.040 30.725 29.700 -0.025 0.000 1.170 202 E HN 0.490 nan 8.360 nan 0.000 0.415 203 F N 3.486 123.467 119.950 0.052 0.000 2.546 203 F HA 0.577 5.105 4.527 0.001 0.000 0.320 203 F C -0.112 175.869 175.800 0.302 0.000 1.076 203 F CA -0.827 57.219 58.000 0.076 0.000 0.928 203 F CB 1.503 40.386 39.000 -0.194 0.000 1.189 203 F HN 0.279 nan 8.300 nan 0.000 0.465 204 I N 2.804 123.664 120.570 0.484 0.000 2.499 204 I HA 0.301 4.472 4.170 0.001 0.000 0.288 204 I C -1.580 174.816 176.117 0.464 0.000 1.048 204 I CA -0.661 60.917 61.300 0.464 0.000 1.062 204 I CB 2.100 40.277 38.000 0.296 0.000 1.238 204 I HN 0.384 nan 8.210 nan 0.000 0.426 205 F N 7.517 127.641 119.950 0.290 0.000 2.477 205 F HA 0.497 5.024 4.527 0.001 0.000 0.335 205 F C -0.534 175.334 175.800 0.114 0.000 1.130 205 F CA -1.195 56.911 58.000 0.176 0.000 0.948 205 F CB 1.296 40.418 39.000 0.203 0.000 1.154 205 F HN 0.304 nan 8.300 nan 0.000 0.439 206 K N 5.774 126.038 120.400 -0.226 0.000 2.394 206 K HA 0.360 4.681 4.320 0.001 0.000 0.260 206 K C -0.962 175.233 176.600 -0.676 0.000 0.967 206 K CA -0.630 55.423 56.287 -0.390 0.000 0.855 206 K CB 0.730 33.145 32.500 -0.143 0.000 1.101 206 K HN 0.716 nan 8.250 nan 0.000 0.433 207 D N 3.715 123.618 120.400 -0.828 0.000 2.432 207 D HA 0.246 4.887 4.640 0.001 0.000 0.258 207 D C -1.852 174.092 176.300 -0.593 0.000 1.146 207 D CA -2.090 51.383 54.000 -0.878 0.000 1.015 207 D CB 0.615 40.914 40.800 -0.835 0.000 1.107 207 D HN 0.210 nan 8.370 nan 0.000 0.529 208 P HA -0.067 nan 4.420 nan 0.000 0.222 208 P C 0.419 177.561 177.300 -0.264 0.000 1.147 208 P CA 1.153 63.972 63.100 -0.469 0.000 0.790 208 P CB 0.086 31.456 31.700 -0.550 0.000 0.780 209 E N -1.519 118.547 120.200 -0.223 0.000 2.489 209 E HA 0.173 4.524 4.350 0.001 0.000 0.193 209 E C 1.255 177.824 176.600 -0.051 0.000 1.057 209 E CA 0.448 56.826 56.400 -0.037 0.000 0.866 209 E CB -0.383 29.383 29.700 0.110 0.000 0.916 209 E HN 0.170 nan 8.360 nan 0.000 0.500 210 G N 1.690 110.423 108.800 -0.113 0.000 2.176 210 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 210 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 210 G C -0.179 174.672 174.900 -0.081 0.000 0.979 210 G CA -0.038 45.006 45.100 -0.093 0.000 0.641 210 G HN 0.310 nan 8.290 nan 0.000 0.530 211 N N -0.372 118.284 118.700 -0.074 0.000 2.518 211 N HA 0.460 5.200 4.740 0.001 0.000 0.266 211 N C -0.249 175.206 175.510 -0.091 0.000 1.196 211 N CA 0.093 53.122 53.050 -0.036 0.000 0.947 211 N CB 1.732 40.249 38.487 0.050 0.000 1.098 211 N HN 0.132 nan 8.380 nan 0.000 0.450 212 V N 1.532 121.423 119.914 -0.038 0.000 2.487 212 V HA 0.414 4.534 4.120 0.001 0.000 0.298 212 V C -0.250 175.868 176.094 0.041 0.000 1.028 212 V CA -0.601 61.683 62.300 -0.025 0.000 0.860 212 V CB 1.769 33.581 31.823 -0.018 0.000 0.991 212 V HN 0.681 nan 8.190 nan 0.000 0.427 213 T N 4.510 119.130 114.554 0.110 0.000 2.824 213 T HA 0.502 4.852 4.350 0.001 0.000 0.282 213 T C -1.335 173.415 174.700 0.083 0.000 0.993 213 T CA -0.347 61.790 62.100 0.062 0.000 0.967 213 T CB 1.254 70.189 68.868 0.111 0.000 0.960 213 T HN 0.508 nan 8.240 nan 0.000 0.441 214 Y N 3.131 123.302 120.300 -0.215 0.000 2.331 214 Y HA 0.508 5.059 4.550 0.001 0.000 0.338 214 Y C -1.573 174.118 175.900 -0.349 0.000 0.992 214 Y CA -2.174 55.853 58.100 -0.122 0.000 1.121 214 Y CB 0.645 39.074 38.460 -0.052 0.000 1.184 214 Y HN 0.643 nan 8.280 nan 0.000 0.469 215 Y N 7.974 128.051 120.300 -0.372 0.000 2.712 215 Y HA 0.399 4.950 4.550 0.001 0.000 0.328 215 Y C -2.293 173.143 175.900 -0.773 0.000 0.995 215 Y CA -2.790 54.833 58.100 -0.795 0.000 1.283 215 Y CB 0.543 38.398 38.460 -1.008 0.000 1.092 215 Y HN 0.504 nan 8.280 nan 0.000 0.519 216 P HA 0.045 nan 4.420 nan 0.000 0.271 216 P C -0.178 177.140 177.300 0.030 0.000 1.218 216 P CA -0.513 62.297 63.100 -0.483 0.000 0.780 216 P CB 0.875 32.318 31.700 -0.428 0.000 0.901 217 R N 2.745 123.276 120.500 0.052 0.000 2.484 217 R HA 0.100 4.441 4.340 0.001 0.000 0.293 217 R C 0.581 176.933 176.300 0.087 0.000 1.023 217 R CA 0.155 56.313 56.100 0.096 0.000 1.037 217 R CB -0.325 30.020 30.300 0.076 0.000 0.951 217 R HN 0.492 nan 8.270 nan 0.000 0.418 218 L N 2.670 123.939 121.223 0.076 0.000 2.556 218 L HA 0.193 4.534 4.340 0.001 0.000 0.226 218 L C 0.736 177.630 176.870 0.040 0.000 1.089 218 L CA 0.121 54.986 54.840 0.043 0.000 0.864 218 L CB 0.625 42.682 42.059 -0.003 0.000 1.067 218 L HN 0.689 nan 8.230 nan 0.000 0.477 219 T N -0.673 113.918 114.554 0.060 0.000 2.942 219 T HA 0.178 4.529 4.350 0.001 0.000 0.327 219 T C -0.799 173.955 174.700 0.091 0.000 1.360 219 T CA -0.700 61.439 62.100 0.065 0.000 1.055 219 T CB 1.409 70.314 68.868 0.060 0.000 1.261 219 T HN 0.361 nan 8.240 nan 0.000 0.485 220 N N 2.405 121.144 118.700 0.065 0.000 2.380 220 N HA 0.238 4.978 4.740 0.001 0.000 0.255 220 N C -0.223 175.306 175.510 0.033 0.000 1.158 220 N CA -0.788 52.300 53.050 0.064 0.000 0.878 220 N CB 0.326 38.843 38.487 0.049 0.000 1.138 220 N HN 0.314 nan 8.380 nan 0.000 0.509 221 K N 1.741 122.156 120.400 0.026 0.000 2.367 221 K HA 0.300 4.621 4.320 0.001 0.000 0.263 221 K C -1.096 175.427 176.600 -0.128 0.000 1.000 221 K CA -0.743 55.523 56.287 -0.035 0.000 0.891 221 K CB 1.131 33.618 32.500 -0.022 0.000 1.117 221 K HN 0.281 nan 8.250 nan 0.000 0.443 222 I N 5.447 125.876 120.570 -0.235 0.000 2.396 222 I HA 0.381 4.551 4.170 0.001 0.000 0.292 222 I C -2.084 173.808 176.117 -0.375 0.000 0.999 222 I CA -2.355 58.626 61.300 -0.533 0.000 1.310 222 I CB 1.215 38.963 38.000 -0.420 0.000 1.404 222 I HN 0.634 nan 8.210 nan 0.000 0.496 223 P HA 0.017 nan 4.420 nan 0.000 0.268 223 P C -1.176 176.023 177.300 -0.169 0.000 1.208 223 P CA -0.297 62.675 63.100 -0.213 0.000 0.777 223 P CB 0.356 31.957 31.700 -0.165 0.000 0.875 224 K N 3.289 123.625 120.400 -0.106 0.000 2.466 224 K HA 0.035 4.356 4.320 0.001 0.000 0.278 224 K C -2.028 174.522 176.600 -0.083 0.000 1.048 224 K CA -1.064 55.172 56.287 -0.085 0.000 1.088 224 K CB -0.517 31.948 32.500 -0.059 0.000 0.884 224 K HN 0.291 nan 8.250 nan 0.000 0.478 225 P HA 0.011 nan 4.420 nan 0.000 0.262 225 P C -2.498 174.756 177.300 -0.076 0.000 1.182 225 P CA -0.801 62.242 63.100 -0.094 0.000 0.761 225 P CB 0.049 31.678 31.700 -0.118 0.000 0.795 226 P HA 0.135 nan 4.420 nan 0.000 0.271 226 P C -0.495 176.766 177.300 -0.065 0.000 1.216 226 P CA 0.179 63.252 63.100 -0.045 0.000 0.771 226 P CB 0.622 32.308 31.700 -0.023 0.000 0.864 227 Q N 0.331 120.102 119.800 -0.048 0.000 2.416 227 Q HA 0.297 4.637 4.340 0.001 0.000 0.279 227 Q C -0.349 175.632 176.000 -0.031 0.000 1.101 227 Q CA -1.041 54.732 55.803 -0.050 0.000 0.830 227 Q CB 1.766 30.478 28.738 -0.043 0.000 1.402 227 Q HN 0.422 nan 8.270 nan 0.000 0.445 228 E N 1.004 121.186 120.200 -0.030 0.000 2.465 228 E HA 0.161 4.511 4.350 0.001 0.000 0.260 228 E C -0.997 175.592 176.600 -0.019 0.000 0.980 228 E CA -0.195 56.193 56.400 -0.019 0.000 0.927 228 E CB 0.559 30.247 29.700 -0.020 0.000 0.934 228 E HN 0.365 nan 8.360 nan 0.000 0.459 229 V N 0.749 120.655 119.914 -0.014 0.000 3.040 229 V HA 0.517 4.637 4.120 0.001 0.000 0.312 229 V C -0.585 175.488 176.094 -0.035 0.000 1.115 229 V CA -1.270 61.019 62.300 -0.019 0.000 0.998 229 V CB 1.754 33.576 31.823 -0.002 0.000 1.042 229 V HN 0.564 nan 8.190 nan 0.000 0.433 230 K N 2.606 122.972 120.400 -0.056 0.000 2.202 230 K HA 0.429 4.750 4.320 0.001 0.000 0.264 230 K C -2.431 174.120 176.600 -0.083 0.000 1.010 230 K CA -1.398 54.827 56.287 -0.104 0.000 0.940 230 K CB 0.578 32.997 32.500 -0.136 0.000 0.983 230 K HN 0.623 nan 8.250 nan 0.000 0.475 231 P HA -0.077 nan 4.420 nan 0.000 0.272 231 P C -0.946 176.354 177.300 -0.001 0.000 1.230 231 P CA 0.112 63.168 63.100 -0.074 0.000 0.788 231 P CB 0.558 32.192 31.700 -0.110 0.000 0.949 232 H N 3.199 122.210 119.070 -0.099 0.000 2.502 232 H HA 0.152 4.708 4.556 0.001 0.000 0.327 232 H C -1.475 173.685 175.328 -0.280 0.000 1.099 232 H CA -1.939 54.010 56.048 -0.165 0.000 1.323 232 H CB 1.428 31.113 29.762 -0.129 0.000 1.450 232 H HN 0.208 nan 8.280 nan 0.000 0.502 233 P HA -0.179 nan 4.420 nan 0.000 0.220 233 P C 0.321 177.198 177.300 -0.706 0.000 1.148 233 P CA 0.883 63.199 63.100 -1.307 0.000 0.803 233 P CB -0.211 30.048 31.700 -2.401 0.000 0.782 234 Y N 1.875 121.947 120.300 -0.381 0.000 2.697 234 Y HA 0.379 4.929 4.550 0.001 0.000 0.349 234 Y C 1.432 177.383 175.900 0.084 0.000 1.120 234 Y CA 0.761 58.877 58.100 0.026 0.000 1.468 234 Y CB -0.738 37.851 38.460 0.216 0.000 1.182 234 Y HN 0.282 nan 8.280 nan 0.000 0.525 235 G N 3.392 111.953 108.800 -0.398 0.000 2.176 235 G HA2 -0.246 3.715 3.960 0.001 0.000 0.232 235 G HA3 -0.246 3.715 3.960 0.001 0.000 0.232 235 G C -0.209 174.616 174.900 -0.125 0.000 0.986 235 G CA -0.114 44.772 45.100 -0.357 0.000 0.643 235 G HN 0.702 nan 8.290 nan 0.000 0.522 236 V N 2.708 122.613 119.914 -0.014 0.000 2.557 236 V HA 0.399 4.520 4.120 0.001 0.000 0.301 236 V C 0.877 177.044 176.094 0.121 0.000 1.026 236 V CA 0.823 63.174 62.300 0.084 0.000 1.137 236 V CB 0.846 32.833 31.823 0.274 0.000 0.917 236 V HN 0.665 nan 8.190 nan 0.000 0.484 237 D N 4.553 124.996 120.400 0.070 0.000 2.487 237 D HA 0.309 4.950 4.640 0.001 0.000 0.262 237 D C 0.984 177.326 176.300 0.070 0.000 1.130 237 D CA -0.726 53.309 54.000 0.058 0.000 1.038 237 D CB 0.823 41.642 40.800 0.031 0.000 1.142 237 D HN 0.233 nan 8.370 nan 0.000 0.575 238 R N -0.652 119.875 120.500 0.044 0.000 2.081 238 R HA -0.075 4.266 4.340 0.001 0.000 0.235 238 R C 1.690 178.012 176.300 0.038 0.000 1.131 238 R CA 1.105 57.226 56.100 0.034 0.000 0.960 238 R CB -0.137 30.172 30.300 0.014 0.000 0.856 238 R HN 0.560 nan 8.270 nan 0.000 0.436 239 E N 0.700 120.919 120.200 0.032 0.000 2.150 239 E HA -0.175 4.175 4.350 0.001 0.000 0.193 239 E C 1.733 178.357 176.600 0.039 0.000 0.985 239 E CA 1.056 57.472 56.400 0.026 0.000 0.814 239 E CB 0.072 29.782 29.700 0.017 0.000 0.752 239 E HN 0.469 nan 8.360 nan 0.000 0.466 240 E N 0.373 120.605 120.200 0.054 0.000 2.107 240 E HA -0.105 4.245 4.350 0.001 0.000 0.191 240 E C 2.092 178.764 176.600 0.120 0.000 0.982 240 E CA 0.316 56.755 56.400 0.066 0.000 0.809 240 E CB 0.067 29.800 29.700 0.056 0.000 0.756 240 E HN 0.116 nan 8.360 nan 0.000 0.459 241 I N 1.654 122.323 120.570 0.165 0.000 2.163 241 I HA -0.300 3.870 4.170 0.001 0.000 0.243 241 I C 2.043 178.250 176.117 0.150 0.000 1.085 241 I CA 1.639 63.082 61.300 0.238 0.000 1.347 241 I CB -0.807 37.299 38.000 0.176 0.000 1.044 241 I HN 0.095 nan 8.210 nan 0.000 0.408 242 K N 0.327 120.768 120.400 0.069 0.000 2.097 242 K HA -0.093 4.227 4.320 0.001 0.000 0.206 242 K C 2.137 178.756 176.600 0.033 0.000 1.049 242 K CA 1.117 57.420 56.287 0.027 0.000 0.933 242 K CB -0.099 32.405 32.500 0.008 0.000 0.717 242 K HN 0.285 nan 8.250 nan 0.000 0.442 243 I N 1.013 121.608 120.570 0.042 0.000 2.315 243 I HA -0.261 3.909 4.170 0.001 0.000 0.248 243 I C 2.057 178.197 176.117 0.040 0.000 1.117 243 I CA 1.046 62.362 61.300 0.027 0.000 1.404 243 I CB -0.111 37.898 38.000 0.015 0.000 1.071 243 I HN 0.111 nan 8.210 nan 0.000 0.419 244 L N 0.141 121.416 121.223 0.088 0.000 2.109 244 L HA -0.171 4.170 4.340 0.001 0.000 0.207 244 L C 2.431 179.426 176.870 0.209 0.000 1.086 244 L CA 1.283 56.192 54.840 0.114 0.000 0.760 244 L CB -0.322 41.818 42.059 0.135 0.000 0.910 244 L HN 0.192 nan 8.230 nan 0.000 0.437 245 I N -0.144 120.541 120.570 0.192 0.000 2.163 245 I HA -0.286 3.884 4.170 0.001 0.000 0.240 245 I C 2.203 178.329 176.117 0.015 0.000 1.081 245 I CA 1.333 62.674 61.300 0.069 0.000 1.353 245 I CB -0.380 37.568 38.000 -0.088 0.000 1.054 245 I HN 0.290 nan 8.210 nan 0.000 0.407 246 N N 1.230 119.933 118.700 0.005 0.000 2.334 246 N HA -0.202 4.538 4.740 0.001 0.000 0.187 246 N C 1.270 176.769 175.510 -0.019 0.000 1.016 246 N CA 1.457 54.500 53.050 -0.011 0.000 0.879 246 N CB -0.261 38.221 38.487 -0.009 0.000 0.965 246 N HN 0.369 nan 8.380 nan 0.000 0.438 247 N N -0.952 117.739 118.700 -0.015 0.000 2.353 247 N HA 0.090 4.830 4.740 0.001 0.000 0.185 247 N C -0.586 174.884 175.510 -0.066 0.000 1.098 247 N CA -0.277 52.752 53.050 -0.035 0.000 0.872 247 N CB 0.445 38.912 38.487 -0.034 0.000 0.970 247 N HN 0.184 nan 8.380 nan 0.000 0.467 248 L N 1.635 122.810 121.223 -0.080 0.000 2.499 248 L HA 0.017 4.357 4.340 0.001 0.000 0.273 248 L C 1.194 177.965 176.870 -0.165 0.000 1.195 248 L CA 0.367 55.100 54.840 -0.178 0.000 0.882 248 L CB 0.604 42.528 42.059 -0.226 0.000 1.133 248 L HN 0.004 nan 8.230 nan 0.000 0.483 249 K N 2.665 122.952 120.400 -0.189 0.000 2.426 249 K HA 0.133 4.453 4.320 0.001 0.000 0.193 249 K C 0.508 177.033 176.600 -0.125 0.000 1.028 249 K CA 0.235 56.449 56.287 -0.122 0.000 1.047 249 K CB 0.355 32.804 32.500 -0.085 0.000 0.821 249 K HN 0.453 nan 8.250 nan 0.000 0.513 250 R N 0.547 120.912 120.500 -0.226 0.000 2.837 250 R HA 0.088 4.428 4.340 0.001 0.000 0.271 250 R C -1.376 174.864 176.300 -0.100 0.000 0.993 250 R CA -0.567 55.455 56.100 -0.130 0.000 0.931 250 R CB 1.502 31.784 30.300 -0.030 0.000 1.206 250 R HN -0.180 nan 8.270 nan 0.000 0.474 251 D N 2.032 122.463 120.400 0.052 0.000 2.801 251 D HA 0.060 4.701 4.640 0.001 0.000 0.232 251 D C -0.599 175.827 176.300 0.209 0.000 1.128 251 D CA 0.112 54.163 54.000 0.084 0.000 1.003 251 D CB -0.340 40.497 40.800 0.061 0.000 1.110 251 D HN 0.207 nan 8.370 nan 0.000 0.477 252 Y N 0.596 120.929 120.300 0.055 0.000 2.578 252 Y HA 0.072 4.622 4.550 0.001 0.000 0.339 252 Y C 1.673 177.610 175.900 0.062 0.000 1.231 252 Y CA -0.813 57.336 58.100 0.082 0.000 1.461 252 Y CB 0.006 38.561 38.460 0.159 0.000 1.323 252 Y HN 0.088 nan 8.280 nan 0.000 0.590 253 T N -0.487 114.179 114.554 0.188 0.000 2.849 253 T HA 0.326 4.676 4.350 0.001 0.000 0.284 253 T C 1.552 176.340 174.700 0.146 0.000 1.004 253 T CA -0.666 61.500 62.100 0.110 0.000 1.021 253 T CB 0.575 69.475 68.868 0.054 0.000 1.013 253 T HN 0.526 nan 8.240 nan 0.000 0.527 254 I N 0.457 121.082 120.570 0.090 0.000 2.248 254 I HA -0.180 3.990 4.170 0.001 0.000 0.248 254 I C 2.731 178.966 176.117 0.196 0.000 1.107 254 I CA 1.794 63.165 61.300 0.117 0.000 1.373 254 I CB -0.501 37.521 38.000 0.036 0.000 1.055 254 I HN 0.797 nan 8.210 nan 0.000 0.418 255 K N 1.476 121.941 120.400 0.109 0.000 2.025 255 K HA -0.196 4.124 4.320 0.001 0.000 0.207 255 K C 1.979 178.620 176.600 0.068 0.000 1.049 255 K CA 1.538 57.874 56.287 0.082 0.000 0.933 255 K CB -0.039 32.480 32.500 0.032 0.000 0.714 255 K HN 0.267 nan 8.250 nan 0.000 0.438 256 E N -0.201 120.004 120.200 0.008 0.000 2.085 256 E HA -0.218 4.133 4.350 0.001 0.000 0.194 256 E C 1.807 178.355 176.600 -0.087 0.000 0.994 256 E CA 1.445 57.739 56.400 -0.177 0.000 0.801 256 E CB -0.247 29.209 29.700 -0.406 0.000 0.743 256 E HN 0.321 nan 8.360 nan 0.000 0.453 257 F N 1.463 121.442 119.950 0.049 0.000 2.091 257 F HA -0.253 4.275 4.527 0.001 0.000 0.299 257 F C 1.905 177.888 175.800 0.305 0.000 1.103 257 F CA 1.499 59.666 58.000 0.279 0.000 1.228 257 F CB -0.188 38.982 39.000 0.284 0.000 0.984 257 F HN -0.062 nan 8.300 nan 0.000 0.477 258 L N -0.291 121.148 121.223 0.360 0.000 2.017 258 L HA -0.178 4.163 4.340 0.001 0.000 0.208 258 L C 2.641 179.624 176.870 0.188 0.000 1.073 258 L CA 1.543 56.564 54.840 0.302 0.000 0.745 258 L CB -1.020 41.172 42.059 0.221 0.000 0.894 258 L HN 0.292 nan 8.230 nan 0.000 0.432 259 V N -1.508 118.454 119.914 0.081 0.000 2.871 259 V HA -0.086 4.034 4.120 0.001 0.000 0.256 259 V C 1.887 177.978 176.094 -0.005 0.000 1.082 259 V CA 1.538 63.853 62.300 0.025 0.000 1.105 259 V CB -0.356 31.463 31.823 -0.007 0.000 0.713 259 V HN 0.443 nan 8.190 nan 0.000 0.473 260 N N 0.122 118.804 118.700 -0.030 0.000 2.387 260 N HA 0.020 4.760 4.740 0.001 0.000 0.176 260 N C 1.613 177.072 175.510 -0.085 0.000 1.022 260 N CA 1.094 54.123 53.050 -0.035 0.000 0.883 260 N CB 0.027 38.509 38.487 -0.009 0.000 1.019 260 N HN 0.524 nan 8.380 nan 0.000 0.435 261 E N -0.269 119.788 120.200 -0.238 0.000 2.447 261 E HA 0.155 4.505 4.350 0.001 0.000 0.195 261 E C -0.155 175.999 176.600 -0.744 0.000 1.028 261 E CA 0.154 56.212 56.400 -0.570 0.000 0.876 261 E CB 0.270 29.350 29.700 -1.033 0.000 0.885 261 E HN 0.190 nan 8.360 nan 0.000 0.500 262 F N 0.439 120.237 119.950 -0.253 0.000 2.594 262 F HA 0.360 4.888 4.527 0.001 0.000 0.335 262 F C 0.929 176.594 175.800 -0.225 0.000 1.058 262 F CA -0.935 56.902 58.000 -0.272 0.000 0.981 262 F CB 1.007 39.789 39.000 -0.364 0.000 1.289 262 F HN -0.379 nan 8.300 nan 0.000 0.490 263 Q N -0.304 119.473 119.800 -0.039 0.000 2.221 263 Q HA 0.315 4.655 4.340 0.001 0.000 0.242 263 Q C 0.100 176.004 176.000 -0.161 0.000 0.940 263 Q CA -0.204 55.554 55.803 -0.075 0.000 0.896 263 Q CB 1.473 30.191 28.738 -0.033 0.000 1.226 263 Q HN 0.831 nan 8.270 nan 0.000 0.463 264 S N 0.248 115.902 115.700 -0.078 0.000 3.521 264 S HA -0.174 4.296 4.470 0.001 0.000 0.328 264 S C -0.305 174.268 174.600 -0.044 0.000 1.165 264 S CA 0.533 58.700 58.200 -0.054 0.000 0.941 264 S CB -1.215 61.947 63.200 -0.065 0.000 0.951 264 S HN 0.492 nan 8.310 nan 0.000 0.539 265 I N 1.353 121.897 120.570 -0.044 0.000 2.437 265 I HA 0.434 4.605 4.170 0.001 0.000 0.279 265 I C 0.976 177.099 176.117 0.010 0.000 1.028 265 I CA -0.506 60.790 61.300 -0.006 0.000 1.142 265 I CB 1.240 39.215 38.000 -0.042 0.000 1.266 265 I HN 0.265 nan 8.210 nan 0.000 0.461 266 G N 3.236 112.049 108.800 0.022 0.000 2.563 266 G HA2 0.112 4.072 3.960 0.001 0.000 0.283 266 G HA3 0.112 4.072 3.960 0.001 0.000 0.283 266 G C 0.635 175.540 174.900 0.009 0.000 1.309 266 G CA -0.172 44.936 45.100 0.014 0.000 1.022 266 G HN 0.727 nan 8.290 nan 0.000 0.501 267 D N -1.956 118.446 120.400 0.004 0.000 2.269 267 D HA -0.047 4.593 4.640 0.001 0.000 0.208 267 D C 1.909 178.211 176.300 0.002 0.000 0.963 267 D CA 1.510 55.510 54.000 0.000 0.000 0.864 267 D CB -0.266 40.531 40.800 -0.006 0.000 0.936 267 D HN 0.261 nan 8.370 nan 0.000 0.505 268 T N -0.691 113.867 114.554 0.006 0.000 2.937 268 T HA -0.052 4.299 4.350 0.001 0.000 0.260 268 T C 1.901 176.603 174.700 0.004 0.000 1.051 268 T CA 1.413 63.518 62.100 0.008 0.000 1.141 268 T CB -0.438 68.438 68.868 0.014 0.000 0.879 268 T HN 0.185 nan 8.240 nan 0.000 0.459 269 T N 2.115 116.673 114.554 0.008 0.000 2.746 269 T HA -0.032 4.318 4.350 0.001 0.000 0.267 269 T C 2.359 177.017 174.700 -0.070 0.000 1.039 269 T CA 1.157 63.245 62.100 -0.020 0.000 1.142 269 T CB -0.483 68.400 68.868 0.025 0.000 0.866 269 T HN 0.403 nan 8.240 nan 0.000 0.444 270 A N 1.921 124.728 122.820 -0.023 0.000 1.883 270 A HA -0.192 4.128 4.320 0.001 0.000 0.217 270 A C 2.136 179.708 177.584 -0.020 0.000 1.186 270 A CA 1.901 53.934 52.037 -0.008 0.000 0.624 270 A CB -0.690 18.323 19.000 0.022 0.000 0.822 270 A HN 0.366 nan 8.150 nan 0.000 0.444 271 D N -0.199 120.192 120.400 -0.016 0.000 2.117 271 D HA -0.124 4.516 4.640 0.001 0.000 0.197 271 D C 1.944 178.231 176.300 -0.022 0.000 0.987 271 D CA 1.334 55.327 54.000 -0.012 0.000 0.829 271 D CB -0.265 40.533 40.800 -0.004 0.000 0.961 271 D HN 0.506 nan 8.370 nan 0.000 0.460 272 K N 0.304 120.684 120.400 -0.033 0.000 2.063 272 K HA -0.096 4.225 4.320 0.001 0.000 0.208 272 K C 2.348 178.902 176.600 -0.076 0.000 1.048 272 K CA 0.681 56.950 56.287 -0.030 0.000 0.928 272 K CB -0.057 32.444 32.500 0.002 0.000 0.713 272 K HN 0.212 nan 8.250 nan 0.000 0.442 273 I N 1.096 121.577 120.570 -0.149 0.000 2.286 273 I HA -0.239 3.932 4.170 0.001 0.000 0.245 273 I C 2.161 178.242 176.117 -0.061 0.000 1.104 273 I CA 0.928 62.142 61.300 -0.144 0.000 1.397 273 I CB -0.135 37.797 38.000 -0.113 0.000 1.072 273 I HN 0.057 nan 8.210 nan 0.000 0.417 274 L N 0.204 121.405 121.223 -0.037 0.000 2.131 274 L HA -0.217 4.124 4.340 0.001 0.000 0.210 274 L C 2.498 179.355 176.870 -0.022 0.000 1.092 274 L CA 1.347 56.174 54.840 -0.023 0.000 0.759 274 L CB -0.518 41.537 42.059 -0.006 0.000 0.903 274 L HN 0.288 nan 8.230 nan 0.000 0.435 275 E N 0.494 120.683 120.200 -0.018 0.000 2.072 275 E HA -0.176 4.175 4.350 0.001 0.000 0.190 275 E C 2.343 178.940 176.600 -0.006 0.000 0.982 275 E CA 0.799 57.193 56.400 -0.009 0.000 0.803 275 E CB 0.035 29.734 29.700 -0.002 0.000 0.755 275 E HN 0.429 nan 8.360 nan 0.000 0.453 276 L N 0.160 121.381 121.223 -0.003 0.000 2.141 276 L HA -0.093 4.248 4.340 0.001 0.000 0.209 276 L C 2.336 179.203 176.870 -0.005 0.000 1.094 276 L CA 1.021 55.867 54.840 0.010 0.000 0.763 276 L CB -0.147 41.934 42.059 0.037 0.000 0.908 276 L HN 0.167 nan 8.230 nan 0.000 0.437 277 A N -0.621 122.183 122.820 -0.027 0.000 2.178 277 A HA 0.291 4.612 4.320 0.001 0.000 0.211 277 A C 1.643 179.204 177.584 -0.038 0.000 1.157 277 A CA 0.621 52.630 52.037 -0.046 0.000 0.780 277 A CB -0.346 18.602 19.000 -0.087 0.000 0.828 277 A HN 0.446 nan 8.150 nan 0.000 0.476 278 G N -0.567 108.217 108.800 -0.027 0.000 2.272 278 G HA2 -0.198 3.762 3.960 0.001 0.000 0.280 278 G HA3 -0.198 3.762 3.960 0.001 0.000 0.280 278 G C -0.199 174.686 174.900 -0.026 0.000 1.067 278 G CA 0.530 45.617 45.100 -0.022 0.000 0.902 278 G HN 0.501 nan 8.290 nan 0.000 0.500 279 L N -0.829 120.377 121.223 -0.028 0.000 2.346 279 L HA 0.528 4.869 4.340 0.001 0.000 0.274 279 L C 0.664 177.523 176.870 -0.018 0.000 1.007 279 L CA -1.067 53.755 54.840 -0.029 0.000 0.818 279 L CB 1.752 43.787 42.059 -0.040 0.000 1.284 279 L HN -0.020 nan 8.230 nan 0.000 0.424 280 K N 3.005 123.396 120.400 -0.015 0.000 2.349 280 K HA 0.161 4.482 4.320 0.001 0.000 0.288 280 K C -1.646 174.953 176.600 -0.002 0.000 1.058 280 K CA -1.513 54.769 56.287 -0.008 0.000 0.953 280 K CB 1.247 33.742 32.500 -0.009 0.000 0.997 280 K HN 0.248 nan 8.250 nan 0.000 0.477 281 P HA -0.189 nan 4.420 nan 0.000 0.216 281 P C 0.276 177.585 177.300 0.014 0.000 1.154 281 P CA 1.375 64.482 63.100 0.011 0.000 0.865 281 P CB 0.283 31.987 31.700 0.007 0.000 0.789 282 N N -1.399 117.306 118.700 0.009 0.000 2.336 282 N HA -0.001 4.740 4.740 0.001 0.000 0.189 282 N C 0.558 176.074 175.510 0.011 0.000 1.113 282 N CA 0.197 53.254 53.050 0.011 0.000 0.858 282 N CB -0.344 38.147 38.487 0.007 0.000 0.970 282 N HN 0.216 nan 8.380 nan 0.000 0.471 283 K N 1.558 121.961 120.400 0.005 0.000 2.469 283 K HA -0.024 4.297 4.320 0.001 0.000 0.274 283 K C -0.132 176.471 176.600 0.005 0.000 0.983 283 K CA 0.040 56.326 56.287 -0.001 0.000 0.974 283 K CB 0.518 33.010 32.500 -0.013 0.000 0.913 283 K HN -0.212 nan 8.250 nan 0.000 0.493 284 K N 3.712 124.114 120.400 0.003 0.000 2.349 284 K HA 0.004 4.325 4.320 0.001 0.000 0.288 284 K C 0.827 177.413 176.600 -0.024 0.000 1.058 284 K CA 0.000 56.293 56.287 0.010 0.000 0.953 284 K CB 1.527 34.034 32.500 0.012 0.000 0.997 284 K HN 0.494 nan 8.250 nan 0.000 0.477 285 V N 4.501 124.395 119.914 -0.033 0.000 2.490 285 V HA -0.263 3.858 4.120 0.001 0.000 0.250 285 V C 2.303 178.304 176.094 -0.156 0.000 1.061 285 V CA 2.105 64.315 62.300 -0.150 0.000 1.064 285 V CB -0.408 31.243 31.823 -0.286 0.000 0.670 285 V HN 0.834 nan 8.190 nan 0.000 0.461 286 K N -0.258 120.090 120.400 -0.087 0.000 2.360 286 K HA -0.188 4.133 4.320 0.001 0.000 0.201 286 K C 0.986 177.546 176.600 -0.067 0.000 1.046 286 K CA 1.938 58.181 56.287 -0.073 0.000 0.940 286 K CB -0.377 32.098 32.500 -0.041 0.000 0.748 286 K HN 0.466 nan 8.250 nan 0.000 0.465 287 N N 0.878 119.539 118.700 -0.065 0.000 2.214 287 N HA 0.149 4.889 4.740 0.001 0.000 0.214 287 N C -0.274 175.198 175.510 -0.063 0.000 1.132 287 N CA -0.096 52.922 53.050 -0.053 0.000 0.856 287 N CB 0.322 38.787 38.487 -0.036 0.000 1.020 287 N HN 0.153 nan 8.380 nan 0.000 0.509 288 L N 1.898 123.066 121.223 -0.091 0.000 2.540 288 L HA -0.008 4.332 4.340 0.001 0.000 0.276 288 L C 1.136 177.964 176.870 -0.070 0.000 1.212 288 L CA 0.315 55.098 54.840 -0.094 0.000 0.893 288 L CB 0.151 42.128 42.059 -0.136 0.000 1.138 288 L HN 0.169 nan 8.230 nan 0.000 0.491 289 T N -0.819 113.700 114.554 -0.058 0.000 2.816 289 T HA 0.116 4.467 4.350 0.001 0.000 0.282 289 T C 1.073 175.746 174.700 -0.045 0.000 0.993 289 T CA -0.916 61.157 62.100 -0.045 0.000 0.994 289 T CB 1.257 70.103 68.868 -0.037 0.000 1.025 289 T HN 0.518 nan 8.240 nan 0.000 0.529 290 E N 0.870 121.049 120.200 -0.035 0.000 2.130 290 E HA -0.175 4.175 4.350 0.001 0.000 0.196 290 E C 1.905 178.486 176.600 -0.032 0.000 0.998 290 E CA 1.562 57.944 56.400 -0.031 0.000 0.806 290 E CB -0.128 29.558 29.700 -0.023 0.000 0.738 290 E HN 0.744 nan 8.360 nan 0.000 0.459 291 E N 0.860 121.041 120.200 -0.032 0.000 2.076 291 E HA -0.095 4.255 4.350 0.001 0.000 0.190 291 E C 1.976 178.551 176.600 -0.042 0.000 0.979 291 E CA 0.725 57.106 56.400 -0.031 0.000 0.807 291 E CB -0.189 29.495 29.700 -0.026 0.000 0.761 291 E HN 0.309 nan 8.360 nan 0.000 0.454 292 E N 0.325 120.495 120.200 -0.049 0.000 2.118 292 E HA -0.177 4.174 4.350 0.001 0.000 0.195 292 E C 1.985 178.535 176.600 -0.084 0.000 0.992 292 E CA 0.903 57.265 56.400 -0.064 0.000 0.804 292 E CB -0.167 29.493 29.700 -0.067 0.000 0.741 292 E HN 0.257 nan 8.360 nan 0.000 0.458 293 I N 0.650 121.175 120.570 -0.076 0.000 2.179 293 I HA -0.275 3.895 4.170 0.001 0.000 0.242 293 I C 2.426 178.496 176.117 -0.078 0.000 1.088 293 I CA 1.138 62.390 61.300 -0.080 0.000 1.357 293 I CB -0.440 37.528 38.000 -0.054 0.000 1.051 293 I HN 0.102 nan 8.210 nan 0.000 0.409 294 T N 0.838 115.360 114.554 -0.054 0.000 2.624 294 T HA -0.253 4.098 4.350 0.001 0.000 0.268 294 T C 1.970 176.635 174.700 -0.058 0.000 1.041 294 T CA 1.641 63.715 62.100 -0.043 0.000 1.159 294 T CB -0.353 68.499 68.868 -0.027 0.000 0.863 294 T HN 0.331 nan 8.240 nan 0.000 0.434 295 R N 0.456 120.916 120.500 -0.066 0.000 2.120 295 R HA 0.048 4.388 4.340 0.001 0.000 0.234 295 R C 2.543 178.766 176.300 -0.129 0.000 1.123 295 R CA 0.838 56.895 56.100 -0.072 0.000 0.975 295 R CB -0.609 29.655 30.300 -0.060 0.000 0.866 295 R HN 0.359 nan 8.270 nan 0.000 0.446 296 L N 0.686 121.790 121.223 -0.198 0.000 1.994 296 L HA -0.181 4.159 4.340 0.001 0.000 0.208 296 L C 2.295 178.853 176.870 -0.520 0.000 1.071 296 L CA 1.455 56.053 54.840 -0.402 0.000 0.745 296 L CB -0.272 41.540 42.059 -0.412 0.000 0.892 296 L HN 0.036 nan 8.230 nan 0.000 0.431 297 V N -0.049 119.689 119.914 -0.295 0.000 2.287 297 V HA -0.272 3.848 4.120 0.001 0.000 0.248 297 V C 2.588 178.684 176.094 0.003 0.000 1.053 297 V CA 1.731 63.958 62.300 -0.122 0.000 1.027 297 V CB -0.552 31.260 31.823 -0.019 0.000 0.646 297 V HN 0.462 nan 8.190 nan 0.000 0.447 298 E N 0.041 120.237 120.200 -0.007 0.000 2.058 298 E HA -0.204 4.147 4.350 0.001 0.000 0.194 298 E C 2.325 178.984 176.600 0.098 0.000 0.997 298 E CA 1.998 58.428 56.400 0.049 0.000 0.801 298 E CB -0.637 29.078 29.700 0.026 0.000 0.746 298 E HN 0.603 nan 8.360 nan 0.000 0.450 299 T N 1.485 116.066 114.554 0.045 0.000 2.684 299 T HA -0.146 4.204 4.350 0.001 0.000 0.267 299 T C 1.641 176.534 174.700 0.321 0.000 1.036 299 T CA 1.041 63.206 62.100 0.107 0.000 1.148 299 T CB -0.320 68.543 68.868 -0.008 0.000 0.863 299 T HN 0.050 nan 8.240 nan 0.000 0.436 300 F N 1.559 121.610 119.950 0.169 0.000 2.120 300 F HA -0.028 4.499 4.527 0.001 0.000 0.300 300 F C 2.352 178.420 175.800 0.447 0.000 1.095 300 F CA 0.762 58.951 58.000 0.314 0.000 1.249 300 F CB -0.787 38.277 39.000 0.106 0.000 0.995 300 F HN 0.138 nan 8.300 nan 0.000 0.480 301 K N -0.182 120.502 120.400 0.474 0.000 2.097 301 K HA -0.135 4.185 4.320 0.001 0.000 0.205 301 K C 1.913 178.780 176.600 0.446 0.000 1.050 301 K CA 0.984 57.511 56.287 0.399 0.000 0.938 301 K CB 0.129 32.755 32.500 0.210 0.000 0.718 301 K HN -0.006 nan 8.250 nan 0.000 0.442 302 K N -0.555 120.046 120.400 0.336 0.000 2.323 302 K HA -0.011 4.309 4.320 0.001 0.000 0.197 302 K C 0.171 176.895 176.600 0.207 0.000 1.043 302 K CA 0.029 56.456 56.287 0.232 0.000 0.997 302 K CB -0.035 32.559 32.500 0.156 0.000 0.807 302 K HN 0.083 nan 8.250 nan 0.000 0.497 303 Y N 2.805 123.172 120.300 0.112 0.000 2.717 303 Y HA -0.125 4.426 4.550 0.001 0.000 0.330 303 Y C 1.049 176.876 175.900 -0.122 0.000 1.217 303 Y CA 0.801 58.838 58.100 -0.104 0.000 1.506 303 Y CB 0.508 38.734 38.460 -0.391 0.000 1.268 303 Y HN 0.075 nan 8.280 nan 0.000 0.561 304 E N 2.197 121.995 120.200 -0.670 0.000 2.473 304 E HA 0.002 4.352 4.350 0.001 0.000 0.204 304 E C -0.191 176.100 176.600 -0.515 0.000 0.994 304 E CA 0.292 56.431 56.400 -0.434 0.000 0.945 304 E CB 0.494 30.015 29.700 -0.298 0.000 0.990 304 E HN 0.667 nan 8.360 nan 0.000 0.493 305 D N 0.155 119.959 120.400 -0.993 0.000 2.559 305 D HA 0.083 4.723 4.640 0.001 0.000 0.234 305 D C -0.590 175.610 176.300 -0.167 0.000 1.226 305 D CA -0.096 53.562 54.000 -0.571 0.000 0.830 305 D CB 0.038 40.492 40.800 -0.576 0.000 1.028 305 D HN -0.025 nan 8.370 nan 0.000 0.492 306 F N 1.567 121.562 119.950 0.075 0.000 2.495 306 F HA 0.192 4.719 4.527 0.001 0.000 0.365 306 F C 1.573 177.441 175.800 0.114 0.000 1.090 306 F CA -0.428 57.695 58.000 0.206 0.000 1.235 306 F CB 0.505 39.660 39.000 0.259 0.000 1.119 306 F HN -0.397 nan 8.300 nan 0.000 0.562 307 R N 1.345 122.044 120.500 0.332 0.000 2.698 307 R HA 0.131 4.471 4.340 0.001 0.000 0.266 307 R C 0.450 176.895 176.300 0.240 0.000 1.026 307 R CA -0.048 56.172 56.100 0.200 0.000 1.102 307 R CB 0.481 30.867 30.300 0.144 0.000 0.978 307 R HN 0.819 nan 8.270 nan 0.000 0.436 308 S N 3.602 119.363 115.700 0.102 0.000 2.576 308 S HA 0.186 4.657 4.470 0.001 0.000 0.272 308 S C -2.134 172.504 174.600 0.062 0.000 1.352 308 S CA -1.319 56.891 58.200 0.016 0.000 1.021 308 S CB 0.789 63.956 63.200 -0.055 0.000 0.887 308 S HN 0.336 nan 8.310 nan 0.000 0.542 309 P HA 0.190 nan 4.420 nan 0.000 0.273 309 P C -0.380 176.931 177.300 0.018 0.000 1.250 309 P CA -0.499 62.647 63.100 0.076 0.000 0.793 309 P CB 0.258 31.964 31.700 0.010 0.000 1.011 310 S N 0.015 115.728 115.700 0.023 0.000 2.510 310 S HA 0.283 4.753 4.470 0.001 0.000 0.279 310 S C 1.495 176.089 174.600 -0.010 0.000 1.284 310 S CA 0.004 58.206 58.200 0.004 0.000 1.059 310 S CB -0.313 62.889 63.200 0.005 0.000 0.901 310 S HN 0.437 nan 8.310 nan 0.000 0.491 311 A N 4.280 127.089 122.820 -0.019 0.000 1.972 311 A HA -0.032 4.289 4.320 0.001 0.000 0.219 311 A C 0.966 178.542 177.584 -0.014 0.000 1.169 311 A CA 1.358 53.381 52.037 -0.024 0.000 0.635 311 A CB -0.896 18.088 19.000 -0.027 0.000 0.810 311 A HN 0.970 nan 8.150 nan 0.000 0.446 312 D N -0.973 119.420 120.400 -0.012 0.000 2.364 312 D HA 0.013 4.654 4.640 0.001 0.000 0.236 312 D C 0.477 176.772 176.300 -0.007 0.000 1.221 312 D CA 0.854 54.847 54.000 -0.011 0.000 0.891 312 D CB 0.218 41.010 40.800 -0.013 0.000 1.190 312 D HN 0.108 nan 8.370 nan 0.000 0.449 313 S N -1.026 114.667 115.700 -0.011 0.000 3.420 313 S HA -0.180 4.290 4.470 0.001 0.000 0.367 313 S C -0.038 174.566 174.600 0.006 0.000 1.063 313 S CA 0.386 58.581 58.200 -0.008 0.000 1.073 313 S CB -1.394 61.800 63.200 -0.010 0.000 0.905 313 S HN 0.440 nan 8.310 nan 0.000 0.485 314 L N 0.387 121.616 121.223 0.010 0.000 2.333 314 L HA 0.635 4.975 4.340 0.001 0.000 0.269 314 L C 0.157 177.043 176.870 0.027 0.000 1.010 314 L CA -0.578 54.277 54.840 0.025 0.000 0.818 314 L CB 2.082 44.157 42.059 0.027 0.000 1.306 314 L HN 0.146 nan 8.230 nan 0.000 0.430 315 S N 1.608 117.339 115.700 0.051 0.000 2.594 315 S HA 0.507 4.977 4.470 0.001 0.000 0.322 315 S C -0.540 174.129 174.600 0.114 0.000 1.085 315 S CA -0.676 57.559 58.200 0.059 0.000 1.116 315 S CB 0.722 63.952 63.200 0.050 0.000 0.979 315 S HN 0.362 nan 8.310 nan 0.000 0.465 316 V N 4.172 124.142 119.914 0.093 0.000 2.997 316 V HA 0.575 4.696 4.120 0.001 0.000 0.311 316 V C 1.245 177.388 176.094 0.080 0.000 1.066 316 V CA -0.371 62.011 62.300 0.137 0.000 1.039 316 V CB 0.787 32.661 31.823 0.086 0.000 1.081 316 V HN 0.840 nan 8.190 nan 0.000 0.467 317 I N 1.662 122.257 120.570 0.041 0.000 2.286 317 I HA 0.336 4.506 4.170 0.001 0.000 0.245 317 I C 1.380 177.476 176.117 -0.034 0.000 1.104 317 I CA 1.528 62.787 61.300 -0.069 0.000 1.397 317 I CB -0.608 37.257 38.000 -0.225 0.000 1.072 317 I HN 1.196 nan 8.210 nan 0.000 0.417 318 G N 1.130 109.924 108.800 -0.009 0.000 2.785 318 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 318 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 318 G C 0.137 175.019 174.900 -0.029 0.000 1.155 318 G CA -0.327 44.765 45.100 -0.014 0.000 0.760 318 G HN 0.337 nan 8.290 nan 0.000 0.624 319 E N 0.557 120.743 120.200 -0.024 0.000 2.085 319 E HA -0.164 4.186 4.350 0.001 0.000 0.194 319 E C 1.818 178.391 176.600 -0.045 0.000 0.994 319 E CA 1.601 57.982 56.400 -0.033 0.000 0.801 319 E CB -0.008 29.675 29.700 -0.027 0.000 0.743 319 E HN 0.601 nan 8.360 nan 0.000 0.453 320 D N 0.746 121.122 120.400 -0.040 0.000 2.104 320 D HA -0.149 4.492 4.640 0.001 0.000 0.194 320 D C 1.984 178.252 176.300 -0.053 0.000 0.994 320 D CA 0.743 54.718 54.000 -0.043 0.000 0.830 320 D CB -0.233 40.547 40.800 -0.033 0.000 0.959 320 D HN 0.117 nan 8.370 nan 0.000 0.452 321 L N 0.408 121.597 121.223 -0.056 0.000 2.109 321 L HA -0.082 4.258 4.340 0.001 0.000 0.207 321 L C 2.348 179.162 176.870 -0.092 0.000 1.086 321 L CA 0.584 55.380 54.840 -0.073 0.000 0.760 321 L CB -0.087 41.927 42.059 -0.075 0.000 0.910 321 L HN 0.023 nan 8.230 nan 0.000 0.437 322 I N -0.044 120.471 120.570 -0.091 0.000 2.127 322 I HA -0.354 3.816 4.170 0.001 0.000 0.241 322 I C 2.379 178.455 176.117 -0.068 0.000 1.075 322 I CA 1.620 62.862 61.300 -0.095 0.000 1.334 322 I CB -0.259 37.694 38.000 -0.079 0.000 1.040 322 I HN 0.301 nan 8.210 nan 0.000 0.405 323 E N 0.635 120.794 120.200 -0.068 0.000 2.077 323 E HA -0.240 4.110 4.350 0.001 0.000 0.193 323 E C 2.299 178.864 176.600 -0.058 0.000 0.989 323 E CA 1.046 57.402 56.400 -0.074 0.000 0.800 323 E CB -0.150 29.491 29.700 -0.099 0.000 0.746 323 E HN 0.463 nan 8.360 nan 0.000 0.452 324 L N 0.638 121.825 121.223 -0.060 0.000 2.012 324 L HA -0.152 4.189 4.340 0.001 0.000 0.210 324 L C 2.390 179.228 176.870 -0.053 0.000 1.073 324 L CA 1.648 56.454 54.840 -0.055 0.000 0.748 324 L CB -0.588 41.435 42.059 -0.061 0.000 0.891 324 L HN 0.213 nan 8.230 nan 0.000 0.431 325 G N -0.097 108.666 108.800 -0.063 0.000 2.446 325 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 325 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 325 G C 1.533 176.431 174.900 -0.002 0.000 1.168 325 G CA 0.952 46.016 45.100 -0.059 0.000 0.771 325 G HN 0.361 nan 8.290 nan 0.000 0.551 326 L N -0.083 121.171 121.223 0.052 0.000 2.042 326 L HA -0.117 4.223 4.340 0.001 0.000 0.210 326 L C 2.970 179.936 176.870 0.161 0.000 1.076 326 L CA 1.579 56.528 54.840 0.182 0.000 0.749 326 L CB -0.362 41.767 42.059 0.116 0.000 0.893 326 L HN 0.194 nan 8.230 nan 0.000 0.432 327 K N -0.423 120.006 120.400 0.049 0.000 2.148 327 K HA -0.163 4.158 4.320 0.001 0.000 0.204 327 K C 2.264 178.871 176.600 0.012 0.000 1.050 327 K CA 0.858 57.163 56.287 0.030 0.000 0.942 327 K CB -0.010 32.483 32.500 -0.011 0.000 0.724 327 K HN 0.106 nan 8.250 nan 0.000 0.446 328 K N 1.227 121.614 120.400 -0.021 0.000 2.007 328 K HA -0.054 4.267 4.320 0.001 0.000 0.206 328 K C 2.013 178.551 176.600 -0.102 0.000 1.047 328 K CA 1.174 57.429 56.287 -0.052 0.000 0.937 328 K CB -0.099 32.362 32.500 -0.064 0.000 0.718 328 K HN 0.079 nan 8.250 nan 0.000 0.438 329 I N -0.141 120.315 120.570 -0.189 0.000 2.142 329 I HA -0.254 3.916 4.170 0.001 0.000 0.240 329 I C 1.777 177.599 176.117 -0.491 0.000 1.078 329 I CA 1.475 62.503 61.300 -0.455 0.000 1.343 329 I CB -0.202 37.305 38.000 -0.821 0.000 1.046 329 I HN 0.019 nan 8.210 nan 0.000 0.405 330 F N -0.455 119.488 119.950 -0.012 0.000 2.694 330 F HA 0.199 4.727 4.527 0.001 0.000 0.292 330 F C 0.894 176.682 175.800 -0.019 0.000 1.121 330 F CA -0.256 57.733 58.000 -0.018 0.000 1.352 330 F CB -0.461 38.526 39.000 -0.022 0.000 1.107 330 F HN 0.021 nan 8.300 nan 0.000 0.597 331 N N 1.007 119.785 118.700 0.130 0.000 2.688 331 N HA -0.142 4.598 4.740 0.001 0.000 0.258 331 N C -2.800 172.762 175.510 0.087 0.000 1.016 331 N CA 0.060 53.157 53.050 0.079 0.000 0.747 331 N CB -0.581 37.935 38.487 0.048 0.000 0.895 331 N HN 0.094 nan 8.380 nan 0.000 0.543 332 P HA 0.256 nan 4.420 nan 0.000 0.279 332 P C 0.138 177.477 177.300 0.066 0.000 1.276 332 P CA -0.253 62.887 63.100 0.067 0.000 0.801 332 P CB 0.732 32.460 31.700 0.047 0.000 1.127 333 D N -1.301 119.160 120.400 0.100 0.000 2.289 333 D HA 0.084 4.724 4.640 0.001 0.000 0.207 333 D C -0.021 176.317 176.300 0.062 0.000 0.966 333 D CA 1.182 55.259 54.000 0.128 0.000 0.868 333 D CB 0.016 40.965 40.800 0.248 0.000 0.943 333 D HN 0.297 nan 8.370 nan 0.000 0.514 334 F N -0.235 119.584 119.950 -0.217 0.000 2.635 334 F HA 0.518 5.045 4.527 0.001 0.000 0.314 334 F C -1.913 173.773 175.800 -0.190 0.000 1.119 334 F CA -0.838 56.936 58.000 -0.377 0.000 1.000 334 F CB 1.362 39.714 39.000 -1.081 0.000 1.278 334 F HN -0.196 nan 8.300 nan 0.000 0.446 335 A N 3.722 125.949 122.820 -0.989 0.000 2.549 335 A HA 1.016 5.336 4.320 0.001 0.000 0.297 335 A C -1.803 175.217 177.584 -0.939 0.000 1.061 335 A CA -0.125 51.476 52.037 -0.727 0.000 0.690 335 A CB 1.502 20.321 19.000 -0.302 0.000 1.287 335 A HN 1.888 nan 8.150 nan 0.000 0.402 336 A N 0.514 123.005 122.820 -0.547 0.000 2.606 336 A HA 0.971 5.292 4.320 0.001 0.000 0.293 336 A C -0.357 177.152 177.584 -0.125 0.000 1.082 336 A CA 0.152 51.999 52.037 -0.317 0.000 0.685 336 A CB 1.276 20.155 19.000 -0.202 0.000 1.284 336 A HN 2.460 nan 8.150 nan 0.000 0.408 337 S N -0.439 115.217 115.700 -0.073 0.000 2.625 337 S HA 0.834 5.304 4.470 0.001 0.000 0.271 337 S C -1.263 173.329 174.600 -0.015 0.000 1.161 337 S CA -0.527 57.654 58.200 -0.031 0.000 0.820 337 S CB 1.414 64.591 63.200 -0.038 0.000 1.137 337 S HN 2.006 nan 8.310 nan 0.000 0.470 338 I N 0.658 121.228 120.570 -0.001 0.000 2.644 338 I HA 0.554 4.724 4.170 0.001 0.000 0.291 338 I C -1.155 174.966 176.117 0.007 0.000 1.180 338 I CA 0.071 61.371 61.300 0.000 0.000 1.040 338 I CB 2.250 40.251 38.000 0.002 0.000 1.255 338 I HN 0.816 nan 8.210 nan 0.000 0.422 339 T N 7.161 121.715 114.554 0.001 0.000 2.781 339 T HA 0.457 4.807 4.350 0.001 0.000 0.305 339 T C 0.246 174.940 174.700 -0.010 0.000 1.001 339 T CA -0.523 61.580 62.100 0.005 0.000 0.950 339 T CB 0.258 69.129 68.868 0.005 0.000 0.955 339 T HN 0.410 nan 8.240 nan 0.000 0.471 340 R N 2.347 122.836 120.500 -0.017 0.000 2.637 340 R HA 0.288 4.628 4.340 0.001 0.000 0.269 340 R C 0.473 176.736 176.300 -0.061 0.000 1.089 340 R CA -0.553 55.524 56.100 -0.039 0.000 1.177 340 R CB 0.870 31.143 30.300 -0.046 0.000 1.091 340 R HN 0.525 nan 8.270 nan 0.000 0.540 341 K N 1.974 122.330 120.400 -0.073 0.000 2.319 341 K HA 0.140 4.461 4.320 0.001 0.000 0.265 341 K C -2.123 174.388 176.600 -0.149 0.000 1.000 341 K CA -1.332 54.902 56.287 -0.088 0.000 0.943 341 K CB -0.067 32.389 32.500 -0.075 0.000 0.950 341 K HN 0.295 nan 8.250 nan 0.000 0.485 342 P HA 0.032 nan 4.420 nan 0.000 0.269 342 P C -0.545 176.543 177.300 -0.352 0.000 1.209 342 P CA 0.129 63.083 63.100 -0.243 0.000 0.776 342 P CB 0.627 32.234 31.700 -0.155 0.000 0.876 343 K N 0.697 120.714 120.400 -0.638 0.000 2.279 343 K HA 0.875 5.196 4.320 0.001 0.000 0.238 343 K C -0.699 175.615 176.600 -0.477 0.000 1.084 343 K CA -0.942 54.962 56.287 -0.638 0.000 0.885 343 K CB 1.788 33.802 32.500 -0.810 0.000 1.319 343 K HN 0.446 nan 8.250 nan 0.000 0.494 344 A N 0.519 123.264 122.820 -0.125 0.000 2.435 344 A HA 0.710 5.031 4.320 0.001 0.000 0.304 344 A C -1.820 176.175 177.584 0.684 0.000 1.064 344 A CA -0.664 51.487 52.037 0.190 0.000 0.727 344 A CB 1.000 19.847 19.000 -0.254 0.000 1.284 344 A HN 0.687 nan 8.150 nan 0.000 0.415 345 Y N -0.198 120.367 120.300 0.442 0.000 2.441 345 Y HA 0.546 5.096 4.550 0.001 0.000 0.334 345 Y C 0.051 176.017 175.900 0.110 0.000 1.061 345 Y CA -0.785 57.465 58.100 0.249 0.000 1.032 345 Y CB 1.219 39.727 38.460 0.080 0.000 1.266 345 Y HN 0.879 nan 8.280 nan 0.000 0.441 346 Q N 3.942 123.631 119.800 -0.185 0.000 2.457 346 Q HA -0.236 4.104 4.340 0.001 0.000 0.283 346 Q C 1.187 176.939 176.000 -0.413 0.000 1.234 346 Q CA 1.499 57.140 55.803 -0.270 0.000 0.877 346 Q CB -1.642 27.006 28.738 -0.149 0.000 1.250 346 Q HN 1.835 nan 8.270 nan 0.000 0.481 347 G N -1.161 107.447 108.800 -0.319 0.000 2.225 347 G HA2 -0.300 3.661 3.960 0.001 0.000 0.254 347 G HA3 -0.300 3.661 3.960 0.001 0.000 0.254 347 G C -0.130 174.563 174.900 -0.345 0.000 0.988 347 G CA 0.339 45.255 45.100 -0.308 0.000 0.625 347 G HN 0.567 nan 8.290 nan 0.000 0.527 348 H N 1.286 120.234 119.070 -0.204 0.000 2.467 348 H HA 0.410 4.966 4.556 0.001 0.000 0.326 348 H C -2.480 172.884 175.328 0.060 0.000 1.094 348 H CA -1.788 54.175 56.048 -0.142 0.000 1.253 348 H CB 1.605 31.165 29.762 -0.337 0.000 1.439 348 H HN 0.127 nan 8.280 nan 0.000 0.479 349 P HA 0.069 nan 4.420 nan 0.000 0.271 349 P C -0.634 176.842 177.300 0.293 0.000 1.216 349 P CA 0.104 63.294 63.100 0.151 0.000 0.771 349 P CB 0.199 31.945 31.700 0.077 0.000 0.864 350 F N 1.377 121.378 119.950 0.085 0.000 2.626 350 F HA 0.791 5.318 4.527 0.001 0.000 0.311 350 F C -1.619 174.188 175.800 0.012 0.000 1.088 350 F CA -1.343 56.697 58.000 0.067 0.000 0.949 350 F CB 1.284 40.358 39.000 0.124 0.000 1.322 350 F HN 0.049 nan 8.300 nan 0.000 0.461 351 I N 2.511 123.108 120.570 0.044 0.000 2.582 351 I HA 0.497 4.667 4.170 0.001 0.000 0.292 351 I C -1.242 174.905 176.117 0.049 0.000 1.066 351 I CA -1.205 60.052 61.300 -0.073 0.000 1.053 351 I CB 2.374 40.342 38.000 -0.053 0.000 1.241 351 I HN 0.542 nan 8.210 nan 0.000 0.421 352 V N 5.748 125.690 119.914 0.047 0.000 2.435 352 V HA 0.387 4.508 4.120 0.001 0.000 0.290 352 V C -0.252 175.866 176.094 0.039 0.000 1.030 352 V CA -0.498 61.843 62.300 0.069 0.000 0.881 352 V CB 1.701 33.597 31.823 0.121 0.000 0.983 352 V HN 0.670 nan 8.190 nan 0.000 0.445 353 E N 2.920 123.158 120.200 0.063 0.000 2.212 353 E HA 0.815 5.166 4.350 0.001 0.000 0.268 353 E C -0.692 175.964 176.600 0.094 0.000 0.902 353 E CA -0.757 55.693 56.400 0.082 0.000 0.779 353 E CB 2.446 32.225 29.700 0.131 0.000 1.172 353 E HN 0.766 nan 8.360 nan 0.000 0.409 354 A N 1.451 124.310 122.820 0.066 0.000 2.449 354 A HA 0.815 5.136 4.320 0.001 0.000 0.302 354 A C -0.575 177.040 177.584 0.052 0.000 1.048 354 A CA -0.476 51.603 52.037 0.071 0.000 0.708 354 A CB 1.929 20.963 19.000 0.057 0.000 1.274 354 A HN 0.601 nan 8.150 nan 0.000 0.410 355 G N -0.540 108.297 108.800 0.062 0.000 2.571 355 G HA2 0.658 4.618 3.960 0.001 0.000 0.304 355 G HA3 0.658 4.618 3.960 0.001 0.000 0.304 355 G C -1.729 173.199 174.900 0.046 0.000 1.314 355 G CA -0.558 44.562 45.100 0.034 0.000 0.975 355 G HN 1.586 nan 8.290 nan 0.000 0.485 356 V N 0.464 120.395 119.914 0.028 0.000 2.686 356 V HA 0.864 4.984 4.120 0.001 0.000 0.306 356 V C -0.549 175.555 176.094 0.018 0.000 1.065 356 V CA -0.263 62.068 62.300 0.052 0.000 0.894 356 V CB 1.588 33.499 31.823 0.147 0.000 1.004 356 V HN 1.525 nan 8.190 nan 0.000 0.424 357 A N 5.894 128.713 122.820 -0.001 0.000 2.386 357 A HA 0.943 5.264 4.320 0.001 0.000 0.311 357 A C -1.572 176.070 177.584 0.096 0.000 1.068 357 A CA -0.526 51.514 52.037 0.005 0.000 0.743 357 A CB 1.595 20.542 19.000 -0.088 0.000 1.258 357 A HN 1.169 nan 8.150 nan 0.000 0.429 358 F N 1.139 121.100 119.950 0.018 0.000 2.588 358 F HA 0.621 5.148 4.527 0.001 0.000 0.310 358 F C 0.629 176.451 175.800 0.038 0.000 1.082 358 F CA 0.975 58.992 58.000 0.028 0.000 0.929 358 F CB 1.964 41.010 39.000 0.076 0.000 1.254 358 F HN 1.682 nan 8.300 nan 0.000 0.455 359 G N 2.325 110.890 108.800 -0.391 0.000 2.642 359 G HA2 0.332 4.292 3.960 0.001 0.000 0.231 359 G HA3 0.332 4.292 3.960 0.001 0.000 0.231 359 G C 0.560 175.439 174.900 -0.035 0.000 1.338 359 G CA 0.006 45.049 45.100 -0.095 0.000 0.883 359 G HN 2.370 nan 8.290 nan 0.000 0.570 360 G N -1.609 107.217 108.800 0.043 0.000 2.583 360 G HA2 -0.053 3.907 3.960 0.001 0.000 0.292 360 G HA3 -0.053 3.907 3.960 0.001 0.000 0.292 360 G C 1.417 176.330 174.900 0.021 0.000 1.203 360 G CA 1.523 46.651 45.100 0.046 0.000 0.987 360 G HN 2.186 nan 8.290 nan 0.000 0.554 361 S N 0.583 116.308 115.700 0.041 0.000 2.607 361 S HA 0.240 4.710 4.470 0.001 0.000 0.224 361 S C 1.242 175.871 174.600 0.049 0.000 0.969 361 S CA 0.437 58.663 58.200 0.043 0.000 0.927 361 S CB -0.231 63.003 63.200 0.057 0.000 0.772 361 S HN 0.470 nan 8.310 nan 0.000 0.533 362 I N 3.326 123.905 120.570 0.014 0.000 2.533 362 I HA 0.119 4.289 4.170 0.001 0.000 0.284 362 I C -2.236 173.835 176.117 -0.077 0.000 1.109 362 I CA -2.197 59.084 61.300 -0.031 0.000 1.412 362 I CB 0.281 38.173 38.000 -0.179 0.000 1.396 362 I HN -0.076 nan 8.210 nan 0.000 0.543 363 P HA -0.004 nan 4.420 nan 0.000 0.269 363 P C -0.543 176.681 177.300 -0.127 0.000 1.211 363 P CA -0.166 62.894 63.100 -0.067 0.000 0.781 363 P CB 0.378 32.052 31.700 -0.044 0.000 0.877 364 V N 1.836 121.680 119.914 -0.116 0.000 2.583 364 V HA 0.645 4.766 4.120 0.001 0.000 0.287 364 V C 1.027 177.018 176.094 -0.171 0.000 1.051 364 V CA 0.733 62.943 62.300 -0.149 0.000 1.010 364 V CB 0.588 32.349 31.823 -0.102 0.000 0.988 364 V HN 0.897 nan 8.190 nan 0.000 0.478 365 G N 2.723 111.364 108.800 -0.266 0.000 2.682 365 G HA2 0.462 4.422 3.960 0.001 0.000 0.303 365 G HA3 0.462 4.422 3.960 0.001 0.000 0.303 365 G C -0.140 174.503 174.900 -0.427 0.000 1.341 365 G CA -0.177 44.759 45.100 -0.274 0.000 0.784 365 G HN 0.535 nan 8.290 nan 0.000 0.497 366 E N -0.699 119.299 120.200 -0.337 0.000 2.489 366 E HA 0.180 4.530 4.350 0.001 0.000 0.204 366 E C 0.276 176.669 176.600 -0.345 0.000 1.006 366 E CA 0.207 56.407 56.400 -0.334 0.000 0.936 366 E CB 0.224 29.852 29.700 -0.119 0.000 1.002 366 E HN 0.570 nan 8.360 nan 0.000 0.488 367 E N -0.006 119.987 120.200 -0.344 0.000 2.416 367 E HA 0.460 4.811 4.350 0.001 0.000 0.273 367 E C -2.820 173.655 176.600 -0.209 0.000 0.935 367 E CA -2.624 53.673 56.400 -0.172 0.000 0.784 367 E CB 1.395 31.079 29.700 -0.026 0.000 1.301 367 E HN -0.196 nan 8.360 nan 0.000 0.454 368 P HA 0.151 nan 4.420 nan 0.000 0.269 368 P C -0.516 176.728 177.300 -0.093 0.000 1.215 368 P CA -0.095 62.927 63.100 -0.130 0.000 0.780 368 P CB 0.426 31.979 31.700 -0.246 0.000 0.898 369 I N 1.549 122.058 120.570 -0.102 0.000 2.416 369 I HA 0.108 4.278 4.170 0.001 0.000 0.288 369 I C -0.075 176.045 176.117 0.004 0.000 1.051 369 I CA -0.221 61.063 61.300 -0.026 0.000 1.375 369 I CB 0.624 38.575 38.000 -0.082 0.000 1.407 369 I HN -0.031 nan 8.210 nan 0.000 0.516 370 V N 7.903 127.893 119.914 0.128 0.000 2.384 370 V HA 0.327 4.448 4.120 0.001 0.000 0.287 370 V C -0.304 175.886 176.094 0.162 0.000 1.020 370 V CA -0.644 61.749 62.300 0.155 0.000 0.850 370 V CB 1.619 33.600 31.823 0.264 0.000 0.987 370 V HN 0.328 nan 8.190 nan 0.000 0.436 371 L N 6.485 127.799 121.223 0.152 0.000 2.280 371 L HA 0.573 4.913 4.340 0.001 0.000 0.287 371 L C 0.239 177.198 176.870 0.149 0.000 1.023 371 L CA -0.146 54.779 54.840 0.142 0.000 0.819 371 L CB 1.265 43.483 42.059 0.266 0.000 1.212 371 L HN 0.553 nan 8.230 nan 0.000 0.420 372 R N 3.642 124.142 120.500 0.000 0.000 2.460 372 R HA 0.634 4.974 4.340 0.001 0.000 0.303 372 R C -1.403 174.814 176.300 -0.137 0.000 0.968 372 R CA -0.593 55.543 56.100 0.060 0.000 0.889 372 R CB 1.606 31.958 30.300 0.087 0.000 1.123 372 R HN 0.371 nan 8.270 nan 0.000 0.455 373 Y N 0.152 120.562 120.300 0.183 0.000 2.477 373 Y HA 0.630 5.181 4.550 0.001 0.000 0.347 373 Y C -0.286 175.804 175.900 0.316 0.000 0.981 373 Y CA -1.012 57.224 58.100 0.228 0.000 1.033 373 Y CB 2.562 41.127 38.460 0.175 0.000 1.245 373 Y HN 0.627 nan 8.280 nan 0.000 0.455 374 A N 2.323 125.401 122.820 0.430 0.000 2.353 374 A HA 0.572 4.892 4.320 0.001 0.000 0.299 374 A C -0.568 177.217 177.584 0.334 0.000 1.089 374 A CA -0.960 51.256 52.037 0.298 0.000 0.736 374 A CB 0.382 19.493 19.000 0.184 0.000 1.195 374 A HN 0.887 nan 8.150 nan 0.000 0.447 375 N N 1.493 120.367 118.700 0.291 0.000 2.714 375 N HA -0.196 4.544 4.740 0.001 0.000 0.252 375 N C 0.155 175.868 175.510 0.338 0.000 1.014 375 N CA 1.648 54.879 53.050 0.301 0.000 0.735 375 N CB -1.176 37.419 38.487 0.179 0.000 0.924 375 N HN 0.907 nan 8.380 nan 0.000 0.540 376 K N -2.766 117.905 120.400 0.452 0.000 3.446 376 K HA -0.210 4.110 4.320 0.001 0.000 0.312 376 K C -0.219 176.495 176.600 0.191 0.000 1.329 376 K CA 1.190 57.568 56.287 0.151 0.000 0.935 376 K CB -1.302 31.262 32.500 0.106 0.000 1.281 376 K HN 0.519 nan 8.250 nan 0.000 0.457 377 I N 1.840 122.570 120.570 0.265 0.000 2.336 377 I HA 0.237 4.407 4.170 0.001 0.000 0.292 377 I C -2.256 173.956 176.117 0.157 0.000 0.991 377 I CA -2.579 58.841 61.300 0.199 0.000 1.227 377 I CB 1.079 39.222 38.000 0.239 0.000 1.366 377 I HN -0.251 nan 8.210 nan 0.000 0.466 378 P HA 0.214 nan 4.420 nan 0.000 0.276 378 P C -0.856 176.415 177.300 -0.049 0.000 1.243 378 P CA -0.083 62.819 63.100 -0.331 0.000 0.768 378 P CB 0.429 31.916 31.700 -0.356 0.000 0.856 379 L N 4.580 125.748 121.223 -0.090 0.000 2.275 379 L HA 0.323 4.664 4.340 0.001 0.000 0.288 379 L C 1.102 177.981 176.870 0.016 0.000 1.046 379 L CA -0.365 54.514 54.840 0.066 0.000 0.805 379 L CB 0.866 42.987 42.059 0.104 0.000 1.193 379 L HN 0.325 nan 8.230 nan 0.000 0.426 380 I N 1.646 122.256 120.570 0.068 0.000 3.718 380 I HA 0.111 4.282 4.170 0.001 0.000 0.297 380 I C 0.214 176.163 176.117 -0.281 0.000 1.220 380 I CA 0.208 61.439 61.300 -0.114 0.000 1.381 380 I CB 0.278 38.191 38.000 -0.145 0.000 1.238 380 I HN 0.326 nan 8.210 nan 0.000 0.448 381 Y N 1.298 121.513 120.300 -0.141 0.000 2.374 381 Y HA 0.238 4.789 4.550 0.001 0.000 0.322 381 Y C 0.579 176.413 175.900 -0.110 0.000 1.275 381 Y CA -0.954 57.047 58.100 -0.166 0.000 1.307 381 Y CB 0.454 38.792 38.460 -0.203 0.000 1.282 381 Y HN 0.087 nan 8.280 nan 0.000 0.509 382 D N -0.152 120.278 120.400 0.050 0.000 2.751 382 D HA -0.260 4.381 4.640 0.001 0.000 0.233 382 D C 1.168 177.421 176.300 -0.079 0.000 1.149 382 D CA 1.201 55.190 54.000 -0.019 0.000 0.682 382 D CB -1.095 39.719 40.800 0.023 0.000 1.068 382 D HN 0.906 nan 8.370 nan 0.000 0.429 383 E N 0.852 120.961 120.200 -0.152 0.000 2.130 383 E HA -0.248 4.103 4.350 0.001 0.000 0.196 383 E C 1.392 177.794 176.600 -0.329 0.000 0.998 383 E CA 1.200 57.489 56.400 -0.185 0.000 0.806 383 E CB -0.197 29.370 29.700 -0.222 0.000 0.738 383 E HN 0.291 nan 8.360 nan 0.000 0.459 384 K N 0.741 120.808 120.400 -0.554 0.000 2.432 384 K HA 0.006 4.326 4.320 0.001 0.000 0.196 384 K C 1.982 178.446 176.600 -0.228 0.000 1.038 384 K CA 0.993 56.836 56.287 -0.739 0.000 0.986 384 K CB 0.166 32.219 32.500 -0.745 0.000 0.782 384 K HN 0.230 nan 8.250 nan 0.000 0.485 385 S N 0.077 115.713 115.700 -0.107 0.000 2.575 385 S HA 0.002 4.472 4.470 0.001 0.000 0.215 385 S C 0.328 174.962 174.600 0.056 0.000 0.966 385 S CA -0.366 57.833 58.200 -0.002 0.000 0.911 385 S CB 0.034 63.235 63.200 0.001 0.000 0.780 385 S HN 0.077 nan 8.310 nan 0.000 0.514 386 D N 1.224 121.673 120.400 0.081 0.000 2.302 386 D HA 0.112 4.753 4.640 0.001 0.000 0.248 386 D C 1.258 177.653 176.300 0.159 0.000 1.094 386 D CA -0.123 53.952 54.000 0.125 0.000 0.897 386 D CB 1.989 42.877 40.800 0.147 0.000 1.200 386 D HN 0.009 nan 8.370 nan 0.000 0.429 387 V N 5.071 125.046 119.914 0.102 0.000 2.469 387 V HA -0.230 3.890 4.120 0.001 0.000 0.251 387 V C 2.187 178.346 176.094 0.109 0.000 1.064 387 V CA 1.562 63.911 62.300 0.082 0.000 1.066 387 V CB -0.346 31.485 31.823 0.014 0.000 0.667 387 V HN 0.585 nan 8.190 nan 0.000 0.461 388 I N -0.827 119.820 120.570 0.128 0.000 2.179 388 I HA -0.268 3.903 4.170 0.001 0.000 0.242 388 I C 2.366 178.597 176.117 0.189 0.000 1.088 388 I CA 2.265 63.650 61.300 0.141 0.000 1.357 388 I CB -0.553 37.540 38.000 0.155 0.000 1.051 388 I HN 0.548 nan 8.210 nan 0.000 0.409 389 W N 2.835 124.172 121.300 0.062 0.000 2.358 389 W HA -0.239 4.421 4.660 0.001 0.000 0.303 389 W C 2.511 179.076 176.519 0.076 0.000 1.208 389 W CA 1.769 59.157 57.345 0.071 0.000 1.274 389 W CB -0.217 29.276 29.460 0.055 0.000 1.138 389 W HN 0.135 nan 8.180 nan 0.000 0.515 390 K N 0.449 121.021 120.400 0.286 0.000 2.020 390 K HA -0.232 4.088 4.320 0.001 0.000 0.212 390 K C 1.845 178.474 176.600 0.049 0.000 1.050 390 K CA 2.438 58.825 56.287 0.167 0.000 0.929 390 K CB -0.557 32.030 32.500 0.146 0.000 0.714 390 K HN 0.019 nan 8.250 nan 0.000 0.443 391 V N 0.860 120.798 119.914 0.041 0.000 2.343 391 V HA -0.225 3.895 4.120 0.001 0.000 0.247 391 V C 2.407 178.489 176.094 -0.019 0.000 1.051 391 V CA 1.604 63.908 62.300 0.006 0.000 1.036 391 V CB -0.193 31.637 31.823 0.012 0.000 0.654 391 V HN 0.196 nan 8.190 nan 0.000 0.451 392 V N -0.045 119.855 119.914 -0.023 0.000 2.343 392 V HA -0.292 3.829 4.120 0.001 0.000 0.247 392 V C 2.447 178.552 176.094 0.018 0.000 1.051 392 V CA 2.347 64.666 62.300 0.031 0.000 1.036 392 V CB -0.546 31.247 31.823 -0.050 0.000 0.654 392 V HN 0.682 nan 8.190 nan 0.000 0.451 393 E N 0.188 120.270 120.200 -0.198 0.000 2.110 393 E HA -0.240 4.110 4.350 0.001 0.000 0.193 393 E C 2.086 178.686 176.600 -0.000 0.000 0.988 393 E CA 1.456 57.769 56.400 -0.144 0.000 0.804 393 E CB -0.061 29.521 29.700 -0.197 0.000 0.745 393 E HN 0.692 nan 8.360 nan 0.000 0.458 394 E N -0.097 120.096 120.200 -0.011 0.000 2.427 394 E HA -0.044 4.307 4.350 0.001 0.000 0.196 394 E C -0.060 176.510 176.600 -0.051 0.000 1.028 394 E CA -0.298 56.097 56.400 -0.009 0.000 0.864 394 E CB 0.192 29.889 29.700 -0.004 0.000 0.813 394 E HN 0.152 nan 8.360 nan 0.000 0.514 395 L N 1.992 123.148 121.223 -0.112 0.000 2.410 395 L HA 0.023 4.363 4.340 0.001 0.000 0.273 395 L C -0.158 176.538 176.870 -0.290 0.000 1.152 395 L CA 0.281 54.942 54.840 -0.299 0.000 0.855 395 L CB 0.734 42.408 42.059 -0.641 0.000 1.129 395 L HN -0.202 nan 8.230 nan 0.000 0.463 396 D N 3.587 123.862 120.400 -0.209 0.000 2.393 396 D HA 0.046 4.687 4.640 0.001 0.000 0.232 396 D C 0.224 176.466 176.300 -0.098 0.000 1.192 396 D CA -0.003 53.935 54.000 -0.103 0.000 0.882 396 D CB 0.275 41.029 40.800 -0.076 0.000 1.038 396 D HN 0.459 nan 8.370 nan 0.000 0.499 397 W N 2.888 124.207 121.300 0.031 0.000 2.699 397 W HA 0.054 4.715 4.660 0.001 0.000 0.249 397 W C 2.002 178.503 176.519 -0.029 0.000 1.280 397 W CA -0.127 57.239 57.345 0.036 0.000 1.345 397 W CB 0.181 29.570 29.460 -0.118 0.000 1.128 397 W HN 0.347 nan 8.180 nan 0.000 0.642 398 K N 0.479 120.940 120.400 0.101 0.000 2.148 398 K HA -0.101 4.219 4.320 0.001 0.000 0.204 398 K C 1.787 178.339 176.600 -0.080 0.000 1.050 398 K CA 1.049 57.342 56.287 0.011 0.000 0.942 398 K CB -0.219 32.280 32.500 -0.001 0.000 0.724 398 K HN 0.204 nan 8.250 nan 0.000 0.446 399 R N -0.359 120.024 120.500 -0.194 0.000 2.237 399 R HA -0.089 4.252 4.340 0.001 0.000 0.219 399 R C 0.692 176.631 176.300 -0.601 0.000 1.080 399 R CA 0.962 56.795 56.100 -0.445 0.000 0.995 399 R CB 0.026 29.926 30.300 -0.667 0.000 0.875 399 R HN 0.272 nan 8.270 nan 0.000 0.462 400 Y N -1.344 118.930 120.300 -0.043 0.000 2.612 400 Y HA 0.329 4.879 4.550 0.001 0.000 0.250 400 Y C 1.397 177.282 175.900 -0.025 0.000 1.175 400 Y CA 0.123 58.209 58.100 -0.025 0.000 1.205 400 Y CB 1.462 39.924 38.460 0.003 0.000 1.201 400 Y HN 0.195 nan 8.280 nan 0.000 0.532 401 G N -0.101 108.721 108.800 0.036 0.000 2.391 401 G HA2 -0.236 3.724 3.960 0.001 0.000 0.204 401 G HA3 -0.236 3.724 3.960 0.001 0.000 0.204 401 G C -0.055 174.822 174.900 -0.038 0.000 1.012 401 G CA -0.520 44.559 45.100 -0.035 0.000 0.651 401 G HN 0.022 nan 8.290 nan 0.000 0.494 402 I N 3.919 124.488 120.570 -0.002 0.000 2.996 402 I HA 0.091 4.261 4.170 0.001 0.000 0.285 402 I C 1.929 178.038 176.117 -0.013 0.000 1.173 402 I CA 0.445 61.703 61.300 -0.070 0.000 1.396 402 I CB 0.241 38.093 38.000 -0.246 0.000 1.470 402 I HN 0.565 nan 8.210 nan 0.000 0.586 403 E N 5.099 125.310 120.200 0.018 0.000 2.013 403 E HA -0.027 4.323 4.350 0.001 0.000 0.196 403 E C 0.896 177.541 176.600 0.075 0.000 0.964 403 E CA 0.461 56.883 56.400 0.035 0.000 0.854 403 E CB -0.879 28.838 29.700 0.029 0.000 0.816 403 E HN 0.495 nan 8.360 nan 0.000 0.489 404 S N 1.554 117.319 115.700 0.108 0.000 2.589 404 S HA -0.069 4.402 4.470 0.001 0.000 0.256 404 S C 0.120 174.835 174.600 0.193 0.000 1.383 404 S CA 0.340 58.618 58.200 0.129 0.000 0.983 404 S CB 0.149 63.427 63.200 0.130 0.000 0.908 404 S HN 0.288 nan 8.310 nan 0.000 0.572 405 D N -0.036 120.459 120.400 0.159 0.000 2.339 405 D HA 0.149 4.789 4.640 0.001 0.000 0.217 405 D C -0.167 176.209 176.300 0.126 0.000 1.050 405 D CA 0.238 54.345 54.000 0.178 0.000 0.856 405 D CB -0.040 40.821 40.800 0.101 0.000 0.922 405 D HN 0.533 nan 8.370 nan 0.000 0.518 406 Q N 0.541 120.407 119.800 0.110 0.000 2.337 406 Q HA 0.382 4.723 4.340 0.001 0.000 0.264 406 Q C -1.346 174.665 176.000 0.019 0.000 1.007 406 Q CA -0.873 54.895 55.803 -0.058 0.000 0.727 406 Q CB 1.207 29.917 28.738 -0.047 0.000 1.256 406 Q HN 0.290 nan 8.270 nan 0.000 0.467 407 Y N -1.238 119.039 120.300 -0.039 0.000 2.605 407 Y HA 0.609 5.159 4.550 0.001 0.000 0.343 407 Y C -0.744 175.012 175.900 -0.240 0.000 1.036 407 Y CA -1.505 56.554 58.100 -0.068 0.000 1.065 407 Y CB 1.330 39.832 38.460 0.071 0.000 1.288 407 Y HN 0.255 nan 8.280 nan 0.000 0.481 408 Q N 2.990 122.577 119.800 -0.354 0.000 2.462 408 Q HA 0.517 4.858 4.340 0.001 0.000 0.247 408 Q C -1.201 174.441 176.000 -0.596 0.000 1.044 408 Q CA -0.425 55.086 55.803 -0.487 0.000 0.803 408 Q CB 1.709 30.147 28.738 -0.499 0.000 1.190 408 Q HN 0.775 nan 8.270 nan 0.000 0.507 409 M N 2.211 121.663 119.600 -0.247 0.000 2.446 409 M HA 0.550 5.031 4.480 0.001 0.000 0.294 409 M C -1.814 174.340 176.300 -0.244 0.000 1.158 409 M CA -0.940 54.264 55.300 -0.160 0.000 0.899 409 M CB 2.115 34.714 32.600 -0.002 0.000 1.687 409 M HN 0.356 nan 8.290 nan 0.000 0.455 410 V N 4.434 124.177 119.914 -0.286 0.000 2.495 410 V HA 0.649 4.769 4.120 0.001 0.000 0.298 410 V C -0.847 175.142 176.094 -0.174 0.000 1.031 410 V CA -0.707 61.392 62.300 -0.335 0.000 0.871 410 V CB 1.914 33.335 31.823 -0.670 0.000 0.988 410 V HN 0.678 nan 8.190 nan 0.000 0.432 411 V N 5.749 125.601 119.914 -0.102 0.000 2.540 411 V HA 0.583 4.704 4.120 0.001 0.000 0.302 411 V C -0.260 175.875 176.094 0.069 0.000 1.035 411 V CA -0.450 61.850 62.300 -0.000 0.000 0.873 411 V CB 1.758 33.595 31.823 0.024 0.000 0.992 411 V HN 0.914 nan 8.190 nan 0.000 0.428 412 M N 5.732 125.398 119.600 0.109 0.000 2.326 412 M HA 0.798 5.278 4.480 0.001 0.000 0.306 412 M C -2.150 174.261 176.300 0.185 0.000 1.054 412 M CA -0.413 54.996 55.300 0.181 0.000 0.922 412 M CB 2.012 34.724 32.600 0.187 0.000 1.632 412 M HN 0.433 nan 8.290 nan 0.000 0.436 413 V N 4.121 124.181 119.914 0.242 0.000 2.709 413 V HA 0.494 4.615 4.120 0.001 0.000 0.308 413 V C -1.030 175.264 176.094 0.334 0.000 1.062 413 V CA -0.638 61.796 62.300 0.224 0.000 0.901 413 V CB 1.890 33.814 31.823 0.169 0.000 1.003 413 V HN 0.889 nan 8.190 nan 0.000 0.425 414 H N 4.792 123.953 119.070 0.152 0.000 2.547 414 H HA 0.641 5.198 4.556 0.001 0.000 0.342 414 H C -1.803 173.599 175.328 0.122 0.000 1.048 414 H CA -0.827 55.318 56.048 0.161 0.000 1.204 414 H CB 2.111 31.914 29.762 0.068 0.000 1.493 414 H HN 0.564 nan 8.280 nan 0.000 0.511 415 L N 7.182 128.291 121.223 -0.191 0.000 2.305 415 L HA 0.381 4.721 4.340 0.001 0.000 0.284 415 L C -0.858 175.770 176.870 -0.403 0.000 1.013 415 L CA -0.430 54.267 54.840 -0.240 0.000 0.819 415 L CB 0.300 42.295 42.059 -0.107 0.000 1.227 415 L HN 0.736 nan 8.230 nan 0.000 0.417 416 C N 2.186 121.287 119.300 -0.332 0.000 2.561 416 C HA 1.001 5.461 4.460 0.001 0.000 0.319 416 C C -0.041 174.969 174.990 0.033 0.000 1.198 416 C CA -0.613 58.316 59.018 -0.149 0.000 1.665 416 C CB 0.891 28.565 27.740 -0.110 0.000 2.258 416 C HN 1.014 nan 8.230 nan 0.000 0.493 417 S N -0.178 115.558 115.700 0.060 0.000 2.611 417 S HA 0.502 4.973 4.470 0.001 0.000 0.270 417 S C 0.741 175.379 174.600 0.063 0.000 1.131 417 S CA 0.342 58.616 58.200 0.122 0.000 0.826 417 S CB 1.062 64.375 63.200 0.189 0.000 1.095 417 S HN 1.490 nan 8.310 nan 0.000 0.461 418 T N 0.031 114.628 114.554 0.071 0.000 2.977 418 T HA 0.140 4.490 4.350 0.001 0.000 0.271 418 T C 0.550 175.188 174.700 -0.104 0.000 1.105 418 T CA 1.006 63.120 62.100 0.023 0.000 1.116 418 T CB -0.339 68.593 68.868 0.106 0.000 0.878 418 T HN 0.521 nan 8.240 nan 0.000 0.509 419 K N 0.784 121.068 120.400 -0.193 0.000 2.619 419 K HA 0.369 4.689 4.320 0.001 0.000 0.251 419 K C -1.574 174.963 176.600 -0.105 0.000 0.987 419 K CA -0.864 55.263 56.287 -0.266 0.000 0.844 419 K CB 1.340 33.421 32.500 -0.698 0.000 1.237 419 K HN -0.009 nan 8.250 nan 0.000 0.447 420 I N 5.679 126.162 120.570 -0.146 0.000 2.371 420 I HA 0.239 4.409 4.170 0.001 0.000 0.290 420 I C -2.059 173.876 176.117 -0.303 0.000 1.028 420 I CA -2.671 58.438 61.300 -0.318 0.000 1.345 420 I CB 0.848 38.472 38.000 -0.627 0.000 1.407 420 I HN 0.433 nan 8.210 nan 0.000 0.501 421 P HA 0.277 nan 4.420 nan 0.000 0.251 421 P C -0.954 176.300 177.300 -0.076 0.000 1.718 421 P CA -0.306 62.760 63.100 -0.057 0.000 1.119 421 P CB -0.204 31.468 31.700 -0.048 0.000 1.762 422 Y N 1.250 121.643 120.300 0.154 0.000 2.314 422 Y HA 0.138 4.688 4.550 0.001 0.000 0.334 422 Y C 2.148 178.123 175.900 0.125 0.000 1.266 422 Y CA 0.088 58.278 58.100 0.150 0.000 1.391 422 Y CB 0.777 39.373 38.460 0.226 0.000 1.306 422 Y HN 0.184 nan 8.280 nan 0.000 0.558 423 K N 0.444 121.007 120.400 0.272 0.000 2.288 423 K HA -0.022 4.298 4.320 0.001 0.000 0.201 423 K C 0.142 176.830 176.600 0.148 0.000 1.048 423 K CA 1.154 57.541 56.287 0.166 0.000 0.956 423 K CB 0.037 32.611 32.500 0.123 0.000 0.746 423 K HN 0.675 nan 8.250 nan 0.000 0.461 424 S N -2.472 113.330 115.700 0.171 0.000 2.596 424 S HA 0.476 4.946 4.470 0.001 0.000 0.270 424 S C 0.197 174.834 174.600 0.062 0.000 1.155 424 S CA -0.485 57.772 58.200 0.096 0.000 0.827 424 S CB 1.716 64.957 63.200 0.068 0.000 1.130 424 S HN -0.005 nan 8.310 nan 0.000 0.467 425 A N 0.697 123.485 122.820 -0.055 0.000 2.216 425 A HA 0.283 4.604 4.320 0.001 0.000 0.214 425 A C 1.881 179.455 177.584 -0.017 0.000 1.160 425 A CA 1.320 53.253 52.037 -0.173 0.000 0.725 425 A CB -1.443 17.389 19.000 -0.280 0.000 0.784 425 A HN 1.409 nan 8.150 nan 0.000 0.472 426 G N 0.238 109.029 108.800 -0.014 0.000 2.559 426 G HA2 -0.043 3.918 3.960 0.001 0.000 0.216 426 G HA3 -0.043 3.918 3.960 0.001 0.000 0.216 426 G C 0.696 175.523 174.900 -0.122 0.000 1.126 426 G CA 0.413 45.482 45.100 -0.052 0.000 0.778 426 G HN 0.698 nan 8.290 nan 0.000 0.543 427 K N -0.010 120.265 120.400 -0.207 0.000 3.311 427 K HA -0.192 4.129 4.320 0.001 0.000 0.270 427 K C 0.033 176.482 176.600 -0.252 0.000 0.927 427 K CA 0.919 56.800 56.287 -0.677 0.000 0.706 427 K CB -0.981 30.746 32.500 -1.289 0.000 1.418 427 K HN 0.312 nan 8.250 nan 0.000 0.459 428 E N 0.181 120.394 120.200 0.022 0.000 2.490 428 E HA 0.039 4.390 4.350 0.001 0.000 0.209 428 E C 0.150 176.869 176.600 0.199 0.000 0.971 428 E CA 0.645 57.124 56.400 0.131 0.000 0.988 428 E CB 0.911 30.680 29.700 0.114 0.000 1.029 428 E HN 0.597 nan 8.360 nan 0.000 0.496 429 S N -0.279 115.582 115.700 0.269 0.000 2.537 429 S HA 0.546 5.017 4.470 0.001 0.000 0.270 429 S C -0.446 174.299 174.600 0.242 0.000 1.142 429 S CA -0.857 57.479 58.200 0.227 0.000 0.870 429 S CB 1.278 64.556 63.200 0.130 0.000 1.112 429 S HN 0.011 nan 8.310 nan 0.000 0.466 430 I N 2.437 123.081 120.570 0.123 0.000 2.395 430 I HA 0.550 4.720 4.170 0.001 0.000 0.289 430 I C 0.971 177.094 176.117 0.010 0.000 1.023 430 I CA -0.518 60.782 61.300 0.001 0.000 1.350 430 I CB 1.235 39.189 38.000 -0.076 0.000 1.409 430 I HN 0.953 nan 8.210 nan 0.000 0.507 431 A N 5.461 128.274 122.820 -0.012 0.000 2.327 431 A HA 0.226 4.546 4.320 0.001 0.000 0.255 431 A C 0.268 177.829 177.584 -0.037 0.000 1.099 431 A CA -0.414 51.624 52.037 0.002 0.000 0.801 431 A CB 0.130 19.143 19.000 0.022 0.000 1.062 431 A HN 0.766 nan 8.150 nan 0.000 0.496 432 E N 0.576 120.769 120.200 -0.011 0.000 1.852 432 E HA 0.255 4.605 4.350 0.001 0.000 0.276 432 E C -1.084 175.493 176.600 -0.038 0.000 1.163 432 E CA -0.163 56.226 56.400 -0.018 0.000 1.117 432 E CB 0.160 29.867 29.700 0.013 0.000 1.124 432 E HN 0.307 nan 8.360 nan 0.000 0.458 433 V N 2.877 122.729 119.914 -0.103 0.000 2.406 433 V HA -0.025 4.095 4.120 0.001 0.000 0.272 433 V C 1.396 177.426 176.094 -0.107 0.000 1.043 433 V CA -0.086 62.140 62.300 -0.123 0.000 0.915 433 V CB 1.334 32.980 31.823 -0.295 0.000 0.988 433 V HN 0.535 nan 8.190 nan 0.000 0.466 434 E N 3.557 123.744 120.200 -0.022 0.000 2.077 434 E HA -0.204 4.146 4.350 0.001 0.000 0.193 434 E C 1.503 178.119 176.600 0.026 0.000 0.989 434 E CA 1.899 58.307 56.400 0.012 0.000 0.800 434 E CB 0.031 29.761 29.700 0.049 0.000 0.746 434 E HN 0.769 nan 8.360 nan 0.000 0.452 435 D N -0.091 120.345 120.400 0.060 0.000 2.144 435 D HA -0.140 4.500 4.640 0.001 0.000 0.199 435 D C 2.057 178.390 176.300 0.055 0.000 0.984 435 D CA 1.189 55.272 54.000 0.139 0.000 0.834 435 D CB -0.100 40.888 40.800 0.313 0.000 0.955 435 D HN 0.346 nan 8.370 nan 0.000 0.465 436 I N 0.881 121.305 120.570 -0.243 0.000 2.286 436 I HA -0.186 3.984 4.170 0.001 0.000 0.245 436 I C 2.521 178.570 176.117 -0.114 0.000 1.104 436 I CA 0.786 61.853 61.300 -0.388 0.000 1.397 436 I CB -0.146 37.428 38.000 -0.711 0.000 1.072 436 I HN -0.035 nan 8.210 nan 0.000 0.417 437 E N 1.611 121.759 120.200 -0.086 0.000 2.077 437 E HA -0.294 4.057 4.350 0.001 0.000 0.193 437 E C 2.272 178.879 176.600 0.012 0.000 0.989 437 E CA 1.330 57.714 56.400 -0.027 0.000 0.800 437 E CB 0.015 29.704 29.700 -0.017 0.000 0.746 437 E HN 0.271 nan 8.360 nan 0.000 0.452 438 K N 0.504 120.923 120.400 0.032 0.000 2.057 438 K HA -0.246 4.075 4.320 0.001 0.000 0.207 438 K C 2.102 178.736 176.600 0.057 0.000 1.049 438 K CA 1.780 58.093 56.287 0.045 0.000 0.931 438 K CB -0.072 32.464 32.500 0.060 0.000 0.714 438 K HN -0.010 nan 8.250 nan 0.000 0.440 439 E N 1.044 121.309 120.200 0.108 0.000 2.106 439 E HA -0.102 4.248 4.350 0.001 0.000 0.192 439 E C 1.880 178.533 176.600 0.088 0.000 0.984 439 E CA 1.099 57.575 56.400 0.128 0.000 0.806 439 E CB -0.171 29.699 29.700 0.283 0.000 0.750 439 E HN 0.394 nan 8.360 nan 0.000 0.458 440 I N 0.562 121.178 120.570 0.076 0.000 2.208 440 I HA -0.283 3.887 4.170 0.001 0.000 0.245 440 I C 2.582 178.710 176.117 0.018 0.000 1.097 440 I CA 1.344 62.673 61.300 0.049 0.000 1.363 440 I CB -0.285 37.736 38.000 0.036 0.000 1.051 440 I HN 0.136 nan 8.210 nan 0.000 0.413 441 K N 0.894 121.297 120.400 0.004 0.000 2.002 441 K HA -0.203 4.118 4.320 0.001 0.000 0.209 441 K C 1.968 178.543 176.600 -0.043 0.000 1.048 441 K CA 1.645 57.914 56.287 -0.030 0.000 0.930 441 K CB -0.063 32.422 32.500 -0.024 0.000 0.714 441 K HN 0.224 nan 8.250 nan 0.000 0.438 442 N N 0.854 119.544 118.700 -0.017 0.000 2.094 442 N HA -0.186 4.555 4.740 0.001 0.000 0.191 442 N C 1.617 177.107 175.510 -0.032 0.000 1.023 442 N CA 1.544 54.581 53.050 -0.022 0.000 0.857 442 N CB -0.441 38.042 38.487 -0.005 0.000 1.013 442 N HN 0.317 nan 8.380 nan 0.000 0.426 443 A N 0.885 123.696 122.820 -0.015 0.000 1.873 443 A HA -0.011 4.310 4.320 0.001 0.000 0.215 443 A C 2.404 179.968 177.584 -0.034 0.000 1.186 443 A CA 0.808 52.838 52.037 -0.012 0.000 0.616 443 A CB -0.738 18.273 19.000 0.017 0.000 0.823 443 A HN 0.221 nan 8.150 nan 0.000 0.442 444 L N -1.033 120.162 121.223 -0.048 0.000 2.083 444 L HA -0.224 4.116 4.340 0.001 0.000 0.209 444 L C 2.852 179.581 176.870 -0.235 0.000 1.083 444 L CA 1.475 56.261 54.840 -0.089 0.000 0.752 444 L CB -0.419 41.587 42.059 -0.087 0.000 0.899 444 L HN 0.447 nan 8.230 nan 0.000 0.433 445 M N -1.043 118.411 119.600 -0.245 0.000 2.117 445 M HA -0.237 4.243 4.480 0.001 0.000 0.262 445 M C 2.147 178.306 176.300 -0.235 0.000 1.065 445 M CA 1.631 56.738 55.300 -0.321 0.000 1.114 445 M CB -0.376 32.145 32.600 -0.132 0.000 1.361 445 M HN 0.218 nan 8.290 nan 0.000 0.408 446 E N 0.115 120.246 120.200 -0.115 0.000 2.017 446 E HA -0.194 4.156 4.350 0.001 0.000 0.193 446 E C 1.946 178.517 176.600 -0.048 0.000 0.997 446 E CA 1.996 58.362 56.400 -0.056 0.000 0.804 446 E CB -0.056 29.628 29.700 -0.027 0.000 0.757 446 E HN 0.484 nan 8.360 nan 0.000 0.448 447 V N -1.048 118.841 119.914 -0.041 0.000 2.626 447 V HA -0.115 4.006 4.120 0.001 0.000 0.252 447 V C 2.237 178.335 176.094 0.006 0.000 1.067 447 V CA 1.561 63.870 62.300 0.015 0.000 1.081 447 V CB -0.943 30.907 31.823 0.046 0.000 0.686 447 V HN 0.240 nan 8.190 nan 0.000 0.468 448 A N 0.662 123.378 122.820 -0.173 0.000 1.972 448 A HA -0.134 4.186 4.320 0.001 0.000 0.219 448 A C 2.432 179.902 177.584 -0.189 0.000 1.169 448 A CA 1.783 53.606 52.037 -0.357 0.000 0.635 448 A CB -0.532 17.728 19.000 -1.232 0.000 0.810 448 A HN 0.557 nan 8.150 nan 0.000 0.446 449 R N -0.262 120.183 120.500 -0.092 0.000 2.092 449 R HA -0.074 4.266 4.340 0.001 0.000 0.231 449 R C 2.119 178.475 176.300 0.094 0.000 1.119 449 R CA 1.560 57.720 56.100 0.099 0.000 0.970 449 R CB -0.207 30.145 30.300 0.085 0.000 0.864 449 R HN 0.501 nan 8.270 nan 0.000 0.440 450 K N 0.373 120.835 120.400 0.103 0.000 2.057 450 K HA -0.143 4.178 4.320 0.001 0.000 0.207 450 K C 2.006 178.701 176.600 0.158 0.000 1.049 450 K CA 0.996 57.390 56.287 0.179 0.000 0.931 450 K CB -0.200 32.450 32.500 0.249 0.000 0.714 450 K HN 0.036 nan 8.250 nan 0.000 0.440 451 L N 2.008 123.313 121.223 0.137 0.000 2.046 451 L HA -0.169 4.171 4.340 0.001 0.000 0.208 451 L C 2.195 178.996 176.870 -0.115 0.000 1.077 451 L CA 1.798 56.608 54.840 -0.051 0.000 0.747 451 L CB -0.304 41.824 42.059 0.114 0.000 0.896 451 L HN 0.018 nan 8.230 nan 0.000 0.432 452 K N -0.805 119.605 120.400 0.017 0.000 2.063 452 K HA -0.295 4.025 4.320 0.001 0.000 0.208 452 K C 2.225 178.786 176.600 -0.065 0.000 1.048 452 K CA 1.898 58.189 56.287 0.006 0.000 0.928 452 K CB -0.161 32.406 32.500 0.112 0.000 0.713 452 K HN 0.528 nan 8.250 nan 0.000 0.442 453 Q N -0.356 119.423 119.800 -0.035 0.000 2.096 453 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 453 Q C 1.945 177.877 176.000 -0.113 0.000 0.982 453 Q CA 1.959 57.736 55.803 -0.044 0.000 0.850 453 Q CB -0.429 28.321 28.738 0.020 0.000 0.901 453 Q HN 0.486 nan 8.270 nan 0.000 0.422 454 Y N 0.139 120.220 120.300 -0.366 0.000 2.200 454 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 454 Y C 1.569 177.232 175.900 -0.395 0.000 1.137 454 Y CA 1.639 59.426 58.100 -0.520 0.000 1.163 454 Y CB -0.070 37.616 38.460 -1.291 0.000 0.988 454 Y HN 0.156 nan 8.280 nan 0.000 0.518 455 L N -0.830 120.116 121.223 -0.463 0.000 2.217 455 L HA -0.128 4.212 4.340 0.001 0.000 0.211 455 L C 2.748 179.410 176.870 -0.347 0.000 1.107 455 L CA 1.260 55.813 54.840 -0.479 0.000 0.783 455 L CB -0.614 41.229 42.059 -0.361 0.000 0.919 455 L HN 0.251 nan 8.230 nan 0.000 0.442 456 S N 0.093 115.641 115.700 -0.254 0.000 2.335 456 S HA -0.185 4.285 4.470 0.001 0.000 0.217 456 S C 1.741 176.222 174.600 -0.198 0.000 1.032 456 S CA 1.007 59.098 58.200 -0.182 0.000 0.985 456 S CB -0.109 63.019 63.200 -0.121 0.000 0.896 456 S HN 0.388 nan 8.310 nan 0.000 0.445 457 E N 0.272 120.344 120.200 -0.214 0.000 2.510 457 E HA -0.059 4.291 4.350 0.001 0.000 0.202 457 E C 1.644 178.088 176.600 -0.261 0.000 1.072 457 E CA 0.410 56.697 56.400 -0.188 0.000 0.883 457 E CB 0.103 29.723 29.700 -0.133 0.000 0.818 457 E HN 0.397 nan 8.360 nan 0.000 0.548 458 K N -0.504 119.676 120.400 -0.367 0.000 2.436 458 K HA 0.104 4.424 4.320 0.001 0.000 0.198 458 K C 1.744 178.209 176.600 -0.226 0.000 1.174 458 K CA -0.204 55.860 56.287 -0.372 0.000 0.951 458 K CB 0.426 32.523 32.500 -0.671 0.000 1.040 458 K HN -0.086 nan 8.250 nan 0.000 0.536 459 R N 1.011 121.391 120.500 -0.201 0.000 2.062 459 R HA 0.006 4.347 4.340 0.001 0.000 0.229 459 R C 1.920 178.163 176.300 -0.095 0.000 1.128 459 R CA 1.401 57.425 56.100 -0.127 0.000 0.960 459 R CB 0.084 30.314 30.300 -0.115 0.000 0.855 459 R HN -0.001 nan 8.270 nan 0.000 0.432 460 K N 0.180 120.521 120.400 -0.098 0.000 2.286 460 K HA -0.227 4.094 4.320 0.001 0.000 0.203 460 K C 1.825 178.388 176.600 -0.061 0.000 1.045 460 K CA 1.311 57.555 56.287 -0.072 0.000 0.935 460 K CB 0.011 32.469 32.500 -0.070 0.000 0.737 460 K HN 0.269 nan 8.250 nan 0.000 0.460 461 E N 0.994 121.150 120.200 -0.074 0.000 2.033 461 E HA -0.175 4.175 4.350 0.001 0.000 0.189 461 E C 1.895 178.471 176.600 -0.040 0.000 0.979 461 E CA 0.973 57.340 56.400 -0.055 0.000 0.802 461 E CB 0.197 29.859 29.700 -0.064 0.000 0.763 461 E HN 0.235 nan 8.360 nan 0.000 0.449 462 Q N 0.702 120.475 119.800 -0.045 0.000 2.170 462 Q HA -0.144 4.196 4.340 0.001 0.000 0.203 462 Q C 0.907 176.892 176.000 -0.026 0.000 0.976 462 Q CA 1.236 57.022 55.803 -0.030 0.000 0.858 462 Q CB -0.087 28.633 28.738 -0.029 0.000 0.907 462 Q HN 0.366 nan 8.270 nan 0.000 0.433 463 E N 0.000 120.180 120.200 -0.033 0.000 2.725 463 E HA 0.000 4.350 4.350 0.001 0.000 0.291 463 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 463 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 463 E HN 0.000 nan 8.360 nan 0.000 0.440