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 2isg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.075 177.300 -0.375 0.000 1.155 2 P CA 0.000 62.871 63.100 -0.381 0.000 0.800 2 P CB 0.000 31.295 31.700 -0.675 0.000 0.726 3 F N 2.800 122.196 119.950 -0.924 0.000 2.506 3 F HA 0.434 4.962 4.527 0.002 0.000 0.371 3 F C -0.327 175.346 175.800 -0.211 0.000 1.078 3 F CA -0.668 56.948 58.000 -0.640 0.000 1.195 3 F CB 0.201 38.759 39.000 -0.738 0.000 1.099 3 F HN -0.113 nan 8.300 nan 0.000 0.548 4 V N 8.350 128.061 119.914 -0.339 0.000 2.318 4 V HA 0.127 4.248 4.120 0.002 0.000 0.271 4 V C 0.941 176.660 176.094 -0.625 0.000 1.030 4 V CA -0.615 61.473 62.300 -0.353 0.000 0.844 4 V CB 0.778 32.495 31.823 -0.177 0.000 1.015 4 V HN 0.732 nan 8.190 nan 0.000 0.460 5 N N 3.615 121.916 118.700 -0.665 0.000 2.142 5 N HA -0.072 4.669 4.740 0.002 0.000 0.186 5 N C 0.775 176.012 175.510 -0.455 0.000 1.023 5 N CA 0.910 53.564 53.050 -0.660 0.000 0.852 5 N CB 0.166 38.364 38.487 -0.480 0.000 0.998 5 N HN 0.762 nan 8.380 nan 0.000 0.424 6 K N 0.631 120.748 120.400 -0.472 0.000 2.138 6 K HA 0.376 4.697 4.320 0.002 0.000 0.263 6 K C -0.493 175.721 176.600 -0.642 0.000 0.965 6 K CA -0.732 55.232 56.287 -0.539 0.000 0.868 6 K CB 1.507 33.630 32.500 -0.628 0.000 1.083 6 K HN -0.289 nan 8.250 nan 0.000 0.443 7 Q N 1.926 121.455 119.800 -0.453 0.000 2.286 7 Q HA 0.281 4.622 4.340 0.002 0.000 0.257 7 Q C -1.617 174.173 176.000 -0.350 0.000 0.941 7 Q CA 0.021 55.641 55.803 -0.305 0.000 0.912 7 Q CB 0.486 29.131 28.738 -0.156 0.000 1.192 7 Q HN 0.514 nan 8.270 nan 0.000 0.410 8 F N 2.186 122.094 119.950 -0.071 0.000 2.450 8 F HA 0.480 5.008 4.527 0.002 0.000 0.332 8 F C 0.231 175.982 175.800 -0.082 0.000 1.093 8 F CA -0.765 57.197 58.000 -0.064 0.000 1.003 8 F CB 1.454 40.378 39.000 -0.127 0.000 1.151 8 F HN 0.412 nan 8.300 nan 0.000 0.474 9 N N 1.961 120.786 118.700 0.209 0.000 2.321 9 N HA 0.069 4.810 4.740 0.002 0.000 0.299 9 N C 0.459 176.066 175.510 0.161 0.000 1.048 9 N CA -0.527 52.602 53.050 0.132 0.000 0.836 9 N CB 1.538 40.096 38.487 0.119 0.000 1.269 9 N HN 0.666 nan 8.380 nan 0.000 0.486 10 Y N 2.633 122.933 120.300 -0.000 0.000 2.193 10 Y HA -0.163 4.388 4.550 0.002 0.000 0.285 10 Y C 1.641 177.692 175.900 0.252 0.000 1.166 10 Y CA 1.809 59.962 58.100 0.088 0.000 1.181 10 Y CB 0.286 38.775 38.460 0.049 0.000 0.976 10 Y HN 0.351 nan 8.280 nan 0.000 0.520 11 K N 0.669 121.159 120.400 0.149 0.000 2.486 11 K HA -0.034 4.287 4.320 0.002 0.000 0.194 11 K C -0.218 176.422 176.600 0.067 0.000 1.033 11 K CA 0.370 56.702 56.287 0.075 0.000 1.004 11 K CB -0.597 31.971 32.500 0.114 0.000 0.798 11 K HN 0.347 nan 8.250 nan 0.000 0.495 12 D N 3.081 123.557 120.400 0.127 0.000 2.525 12 D HA -0.008 4.633 4.640 0.002 0.000 0.235 12 D C -2.149 174.195 176.300 0.074 0.000 1.137 12 D CA -1.048 53.032 54.000 0.132 0.000 0.868 12 D CB 0.273 41.218 40.800 0.241 0.000 1.180 12 D HN 0.087 nan 8.370 nan 0.000 0.465 13 P HA -0.024 nan 4.420 nan 0.000 0.268 13 P C -0.060 177.248 177.300 0.012 0.000 1.205 13 P CA -0.317 62.799 63.100 0.027 0.000 0.771 13 P CB 0.650 32.366 31.700 0.026 0.000 0.858 14 V N 3.397 123.309 119.914 -0.003 0.000 2.963 14 V HA -0.018 4.103 4.120 0.002 0.000 0.306 14 V C 1.736 177.826 176.094 -0.006 0.000 1.077 14 V CA 0.630 62.916 62.300 -0.024 0.000 1.124 14 V CB 0.067 31.906 31.823 0.028 0.000 0.987 14 V HN 0.816 nan 8.190 nan 0.000 0.487 15 N N 1.596 120.289 118.700 -0.010 0.000 2.081 15 N HA 0.168 4.909 4.740 0.002 0.000 0.230 15 N C 1.089 176.600 175.510 0.002 0.000 1.351 15 N CA 0.393 53.443 53.050 0.000 0.000 0.840 15 N CB 1.155 39.649 38.487 0.012 0.000 1.189 15 N HN 0.944 nan 8.380 nan 0.000 0.503 16 G N 0.873 109.675 108.800 0.003 0.000 2.186 16 G HA2 -0.321 3.640 3.960 0.002 0.000 0.266 16 G HA3 -0.321 3.640 3.960 0.002 0.000 0.266 16 G C 0.560 175.489 174.900 0.049 0.000 0.982 16 G CA 1.088 46.197 45.100 0.014 0.000 0.670 16 G HN 0.289 nan 8.290 nan 0.000 0.533 17 V N 0.288 120.232 119.914 0.049 0.000 3.240 17 V HA 0.212 4.333 4.120 0.002 0.000 0.218 17 V C 1.800 177.921 176.094 0.045 0.000 1.190 17 V CA 1.708 64.043 62.300 0.059 0.000 1.280 17 V CB 0.170 32.004 31.823 0.019 0.000 1.244 17 V HN 0.424 nan 8.190 nan 0.000 0.512 18 D N -0.586 119.794 120.400 -0.034 0.000 2.431 18 D HA 0.230 4.871 4.640 0.002 0.000 0.213 18 D C 0.086 176.244 176.300 -0.237 0.000 1.130 18 D CA 0.209 54.093 54.000 -0.193 0.000 0.834 18 D CB 0.380 41.147 40.800 -0.055 0.000 0.985 18 D HN 0.428 nan 8.370 nan 0.000 0.504 19 I N 0.731 121.216 120.570 -0.141 0.000 2.531 19 I HA 0.648 4.819 4.170 0.002 0.000 0.283 19 I C -0.993 174.997 176.117 -0.212 0.000 1.083 19 I CA -0.678 60.427 61.300 -0.324 0.000 1.071 19 I CB 1.743 39.614 38.000 -0.215 0.000 1.210 19 I HN 0.098 nan 8.210 nan 0.000 0.450 20 A N 4.579 127.252 122.820 -0.245 0.000 2.586 20 A HA 0.729 5.050 4.320 0.002 0.000 0.290 20 A C -2.107 175.348 177.584 -0.215 0.000 1.086 20 A CA -0.502 51.463 52.037 -0.120 0.000 0.665 20 A CB 1.086 20.093 19.000 0.013 0.000 1.279 20 A HN 0.439 nan 8.150 nan 0.000 0.423 21 Y N 0.536 120.764 120.300 -0.119 0.000 2.304 21 Y HA 0.578 5.129 4.550 0.002 0.000 0.328 21 Y C 0.754 176.623 175.900 -0.052 0.000 1.123 21 Y CA 0.548 58.597 58.100 -0.086 0.000 1.218 21 Y CB 1.109 39.531 38.460 -0.063 0.000 1.207 21 Y HN 0.694 nan 8.280 nan 0.000 0.495 22 I N -0.326 120.251 120.570 0.013 0.000 3.174 22 I HA 0.714 4.885 4.170 0.002 0.000 0.313 22 I C -1.620 174.466 176.117 -0.052 0.000 1.155 22 I CA -1.386 59.905 61.300 -0.014 0.000 0.977 22 I CB 2.860 40.729 38.000 -0.218 0.000 1.248 22 I HN 0.365 nan 8.210 nan 0.000 0.453 23 K N 3.292 123.627 120.400 -0.108 0.000 2.378 23 K HA 0.616 4.936 4.320 0.002 0.000 0.252 23 K C -1.272 175.191 176.600 -0.228 0.000 0.931 23 K CA -0.648 55.505 56.287 -0.223 0.000 0.794 23 K CB 2.936 35.225 32.500 -0.351 0.000 1.181 23 K HN 0.510 nan 8.250 nan 0.000 0.425 24 I N 4.746 125.179 120.570 -0.229 0.000 2.365 24 I HA 0.106 4.277 4.170 0.002 0.000 0.291 24 I C -0.951 175.011 176.117 -0.257 0.000 1.004 24 I CA -2.138 59.065 61.300 -0.162 0.000 1.311 24 I CB 1.421 39.382 38.000 -0.066 0.000 1.401 24 I HN 0.531 nan 8.210 nan 0.000 0.491 25 P HA -0.285 nan 4.420 nan 0.000 0.218 25 P C 1.162 178.144 177.300 -0.529 0.000 1.154 25 P CA 1.543 64.388 63.100 -0.425 0.000 0.872 25 P CB -0.059 31.369 31.700 -0.453 0.000 0.790 26 N N 1.715 119.897 118.700 -0.864 0.000 1.200 26 N HA -0.296 4.445 4.740 0.002 0.000 0.113 26 N C 0.526 175.883 175.510 -0.254 0.000 0.317 26 N CA 2.855 55.551 53.050 -0.590 0.000 0.854 26 N CB -0.777 37.691 38.487 -0.033 0.000 0.794 26 N HN 0.359 nan 8.380 nan 0.000 1.352 27 A N -2.615 120.127 122.820 -0.129 0.000 2.415 27 A HA 0.515 4.836 4.320 0.002 0.000 0.294 27 A C -0.112 177.446 177.584 -0.044 0.000 1.019 27 A CA 0.522 52.508 52.037 -0.085 0.000 0.603 27 A CB 0.124 19.098 19.000 -0.045 0.000 1.382 27 A HN 1.530 nan 8.150 nan 0.000 0.483 28 G N -0.539 108.239 108.800 -0.037 0.000 2.915 28 G HA2 0.019 3.980 3.960 0.002 0.000 0.686 28 G HA3 0.019 3.980 3.960 0.002 0.000 0.686 28 G C -0.205 174.674 174.900 -0.035 0.000 1.414 28 G CA 0.256 45.345 45.100 -0.019 0.000 1.053 28 G HN 1.209 nan 8.290 nan 0.000 0.598 29 Q N 1.418 121.199 119.800 -0.032 0.000 3.223 29 Q HA 0.194 4.535 4.340 0.002 0.000 0.299 29 Q C 1.649 177.637 176.000 -0.019 0.000 1.385 29 Q CA 0.183 55.958 55.803 -0.047 0.000 0.942 29 Q CB -0.229 28.486 28.738 -0.038 0.000 1.748 29 Q HN 0.735 nan 8.270 nan 0.000 0.523 30 M N -1.140 118.455 119.600 -0.007 0.000 2.247 30 M HA 0.022 4.503 4.480 0.002 0.000 0.318 30 M C -0.150 176.162 176.300 0.019 0.000 1.054 30 M CA 0.303 55.632 55.300 0.049 0.000 1.117 30 M CB 0.631 33.276 32.600 0.074 0.000 1.515 30 M HN 0.069 nan 8.290 nan 0.000 0.442 31 Q N 3.270 123.112 119.800 0.070 0.000 2.314 31 Q HA 0.384 4.725 4.340 0.002 0.000 0.258 31 Q C -2.211 173.823 176.000 0.058 0.000 0.954 31 Q CA -1.373 54.471 55.803 0.068 0.000 0.890 31 Q CB 0.593 29.388 28.738 0.094 0.000 1.210 31 Q HN 0.517 nan 8.270 nan 0.000 0.410 32 P HA 0.018 nan 4.420 nan 0.000 0.269 32 P C -0.482 176.935 177.300 0.196 0.000 1.217 32 P CA -0.023 63.150 63.100 0.121 0.000 0.783 32 P CB 0.617 32.466 31.700 0.248 0.000 0.898 33 V N -1.649 118.301 119.914 0.059 0.000 2.823 33 V HA 0.505 4.626 4.120 0.002 0.000 0.312 33 V C 0.022 175.933 176.094 -0.306 0.000 1.072 33 V CA -1.426 60.872 62.300 -0.005 0.000 0.937 33 V CB 1.720 33.502 31.823 -0.068 0.000 1.013 33 V HN 0.423 nan 8.190 nan 0.000 0.430 34 K N 2.035 122.064 120.400 -0.619 0.000 2.379 34 K HA 0.665 4.986 4.320 0.002 0.000 0.284 34 K C -0.124 176.241 176.600 -0.393 0.000 1.044 34 K CA 0.401 56.121 56.287 -0.945 0.000 0.974 34 K CB 0.718 32.627 32.500 -0.986 0.000 0.962 34 K HN 1.194 nan 8.250 nan 0.000 0.474 35 A N 3.894 126.434 122.820 -0.468 0.000 2.479 35 A HA 0.770 5.091 4.320 0.002 0.000 0.296 35 A C -1.621 175.706 177.584 -0.428 0.000 1.121 35 A CA -0.789 51.173 52.037 -0.126 0.000 0.743 35 A CB 0.788 19.844 19.000 0.093 0.000 1.323 35 A HN 0.569 nan 8.150 nan 0.000 0.415 36 F N 0.263 120.216 119.950 0.005 0.000 2.547 36 F HA 0.497 5.025 4.527 0.002 0.000 0.316 36 F C 0.237 175.682 175.800 -0.592 0.000 1.121 36 F CA -0.643 57.087 58.000 -0.451 0.000 0.911 36 F CB 2.358 40.873 39.000 -0.808 0.000 1.179 36 F HN 0.543 nan 8.300 nan 0.000 0.443 37 K N 4.735 124.571 120.400 -0.940 0.000 2.250 37 K HA 0.360 4.680 4.320 0.002 0.000 0.280 37 K C 0.925 177.238 176.600 -0.478 0.000 1.098 37 K CA -0.178 55.354 56.287 -1.258 0.000 0.916 37 K CB 0.294 31.709 32.500 -1.809 0.000 1.209 37 K HN 0.871 nan 8.250 nan 0.000 0.461 38 I N 0.408 120.796 120.570 -0.304 0.000 3.059 38 I HA 0.135 4.306 4.170 0.002 0.000 0.270 38 I C 0.463 176.515 176.117 -0.107 0.000 1.238 38 I CA 0.167 61.420 61.300 -0.078 0.000 1.478 38 I CB -0.064 37.846 38.000 -0.151 0.000 1.097 38 I HN 0.526 nan 8.210 nan 0.000 0.455 39 H N 1.525 120.410 119.070 -0.309 0.000 3.024 39 H HA 0.192 4.749 4.556 0.002 0.000 0.324 39 H C -1.261 173.937 175.328 -0.217 0.000 1.347 39 H CA -0.798 55.100 56.048 -0.251 0.000 1.182 39 H CB 1.637 31.236 29.762 -0.271 0.000 1.889 39 H HN 0.142 nan 8.280 nan 0.000 0.528 40 N N 2.288 120.783 118.700 -0.343 0.000 2.294 40 N HA -0.125 4.616 4.740 0.002 0.000 0.263 40 N C 0.036 175.604 175.510 0.096 0.000 1.281 40 N CA 0.769 53.755 53.050 -0.107 0.000 0.846 40 N CB 0.250 38.656 38.487 -0.135 0.000 1.061 40 N HN 0.518 nan 8.380 nan 0.000 0.478 41 K N 1.137 121.594 120.400 0.095 0.000 3.529 41 K HA -0.188 4.133 4.320 0.002 0.000 0.313 41 K C -0.661 176.047 176.600 0.180 0.000 1.316 41 K CA 1.007 57.394 56.287 0.165 0.000 0.988 41 K CB -1.710 30.870 32.500 0.133 0.000 1.252 41 K HN 0.612 nan 8.250 nan 0.000 0.438 42 I N 0.069 120.692 120.570 0.088 0.000 2.447 42 I HA 0.371 4.542 4.170 0.002 0.000 0.287 42 I C -0.404 175.678 176.117 -0.057 0.000 1.023 42 I CA -0.756 60.571 61.300 0.045 0.000 1.083 42 I CB 1.158 39.097 38.000 -0.101 0.000 1.245 42 I HN -0.092 nan 8.210 nan 0.000 0.434 43 W N 4.986 126.254 121.300 -0.055 0.000 2.781 43 W HA 0.707 5.368 4.660 0.001 0.000 0.345 43 W C -0.889 175.639 176.519 0.015 0.000 1.085 43 W CA -0.764 56.563 57.345 -0.031 0.000 1.198 43 W CB 1.652 31.093 29.460 -0.032 0.000 1.423 43 W HN -0.037 nan 8.180 nan 0.000 0.532 44 V N 3.853 123.948 119.914 0.302 0.000 2.487 44 V HA 0.446 4.567 4.120 0.002 0.000 0.298 44 V C -0.457 175.861 176.094 0.373 0.000 1.028 44 V CA -0.949 61.533 62.300 0.303 0.000 0.860 44 V CB 1.417 33.379 31.823 0.231 0.000 0.991 44 V HN 0.357 nan 8.190 nan 0.000 0.427 45 I N 7.299 128.068 120.570 0.331 0.000 2.371 45 I HA 0.333 4.504 4.170 0.002 0.000 0.282 45 I C -2.080 174.137 176.117 0.168 0.000 1.031 45 I CA -1.746 59.713 61.300 0.265 0.000 1.180 45 I CB 2.380 40.502 38.000 0.204 0.000 1.336 45 I HN 0.440 nan 8.210 nan 0.000 0.467 46 P HA 0.165 nan 4.420 nan 0.000 0.226 46 P C -0.584 176.553 177.300 -0.272 0.000 1.783 46 P CA 0.140 63.097 63.100 -0.237 0.000 0.980 46 P CB 0.176 31.824 31.700 -0.087 0.000 1.967 47 E N 1.073 121.174 120.200 -0.165 0.000 2.343 47 E HA 0.361 4.712 4.350 0.002 0.000 0.270 47 E C 0.224 176.787 176.600 -0.061 0.000 0.895 47 E CA -1.008 55.362 56.400 -0.051 0.000 0.767 47 E CB 1.930 31.752 29.700 0.204 0.000 1.248 47 E HN 0.123 nan 8.360 nan 0.000 0.440 48 R N 1.161 121.613 120.500 -0.080 0.000 2.590 48 R HA 0.067 4.408 4.340 0.002 0.000 0.274 48 R C -0.078 176.201 176.300 -0.034 0.000 1.061 48 R CA -0.249 55.813 56.100 -0.063 0.000 1.081 48 R CB 0.127 30.381 30.300 -0.077 0.000 0.984 48 R HN 0.409 nan 8.270 nan 0.000 0.448 49 D N 1.679 122.083 120.400 0.006 0.000 2.416 49 D HA 0.001 4.642 4.640 0.002 0.000 0.240 49 D C 0.274 176.451 176.300 -0.205 0.000 1.250 49 D CA 0.068 54.070 54.000 0.004 0.000 0.967 49 D CB 0.341 41.205 40.800 0.108 0.000 1.059 49 D HN 0.498 nan 8.370 nan 0.000 0.512 50 T N 0.326 114.493 114.554 -0.645 0.000 3.215 50 T HA 0.188 4.539 4.350 0.002 0.000 0.271 50 T C 0.837 175.117 174.700 -0.700 0.000 1.012 50 T CA -0.383 61.337 62.100 -0.633 0.000 0.899 50 T CB -0.449 68.021 68.868 -0.662 0.000 1.089 50 T HN 0.180 nan 8.240 nan 0.000 0.552 51 F N 0.359 120.323 119.950 0.024 0.000 2.619 51 F HA 0.300 4.828 4.527 0.002 0.000 0.281 51 F C 2.502 178.327 175.800 0.041 0.000 1.065 51 F CA -0.246 57.774 58.000 0.033 0.000 1.304 51 F CB -0.644 38.382 39.000 0.044 0.000 1.059 51 F HN 0.038 nan 8.300 nan 0.000 0.648 52 T N 0.028 114.658 114.554 0.126 0.000 2.833 52 T HA -0.137 4.214 4.350 0.002 0.000 0.269 52 T C 0.693 175.365 174.700 -0.048 0.000 1.054 52 T CA 1.335 63.378 62.100 -0.094 0.000 1.135 52 T CB -0.361 68.344 68.868 -0.271 0.000 0.869 52 T HN -0.023 nan 8.240 nan 0.000 0.466 53 N N 0.269 118.965 118.700 -0.006 0.000 2.410 53 N HA 0.202 4.943 4.740 0.002 0.000 0.287 53 N C -2.189 173.330 175.510 0.015 0.000 1.044 53 N CA -2.107 50.946 53.050 0.004 0.000 0.881 53 N CB 2.421 40.898 38.487 -0.017 0.000 1.405 53 N HN -0.097 nan 8.380 nan 0.000 0.490 54 P HA -0.115 nan 4.420 nan 0.000 0.218 54 P C 0.135 177.437 177.300 0.004 0.000 1.148 54 P CA 1.326 64.439 63.100 0.021 0.000 0.822 54 P CB 0.513 32.230 31.700 0.028 0.000 0.784 55 E N -0.138 120.064 120.200 0.003 0.000 2.445 55 E HA 0.032 4.382 4.350 0.002 0.000 0.189 55 E C 0.080 176.677 176.600 -0.006 0.000 1.069 55 E CA 0.167 56.566 56.400 -0.001 0.000 0.871 55 E CB -0.026 29.675 29.700 0.002 0.000 0.991 55 E HN 0.484 nan 8.360 nan 0.000 0.481 56 E N -0.195 119.996 120.200 -0.014 0.000 3.898 56 E HA 0.151 4.502 4.350 0.002 0.000 0.219 56 E C 0.410 176.980 176.600 -0.051 0.000 1.207 56 E CA -0.312 56.076 56.400 -0.019 0.000 1.240 56 E CB 1.222 30.916 29.700 -0.011 0.000 1.239 56 E HN 0.203 nan 8.360 nan 0.000 0.422 57 G N 1.072 109.841 108.800 -0.053 0.000 2.762 57 G HA2 -0.060 3.901 3.960 0.002 0.000 0.209 57 G HA3 -0.060 3.901 3.960 0.002 0.000 0.209 57 G C 0.399 175.251 174.900 -0.080 0.000 1.134 57 G CA -0.073 44.975 45.100 -0.087 0.000 0.781 57 G HN 0.349 nan 8.290 nan 0.000 0.528 58 D N 0.182 120.555 120.400 -0.045 0.000 2.198 58 D HA 0.291 4.932 4.640 0.002 0.000 0.247 58 D C 0.867 177.161 176.300 -0.010 0.000 1.010 58 D CA -0.797 53.183 54.000 -0.033 0.000 0.880 58 D CB 1.828 42.613 40.800 -0.025 0.000 1.209 58 D HN 0.067 nan 8.370 nan 0.000 0.451 59 L N 0.530 121.752 121.223 -0.002 0.000 2.592 59 L HA 0.118 4.459 4.340 0.002 0.000 0.227 59 L C 0.547 177.459 176.870 0.069 0.000 1.127 59 L CA -0.318 54.544 54.840 0.037 0.000 0.884 59 L CB -0.478 41.593 42.059 0.020 0.000 1.065 59 L HN 0.235 nan 8.230 nan 0.000 0.457 60 N N 2.447 121.159 118.700 0.019 0.000 2.518 60 N HA 0.160 4.901 4.740 0.002 0.000 0.266 60 N C -2.267 173.190 175.510 -0.089 0.000 1.196 60 N CA -1.012 52.026 53.050 -0.020 0.000 0.947 60 N CB 0.433 38.893 38.487 -0.046 0.000 1.098 60 N HN -0.045 nan 8.380 nan 0.000 0.450 61 P HA 0.131 nan 4.420 nan 0.000 0.271 61 P C -2.385 174.648 177.300 -0.445 0.000 1.220 61 P CA -0.749 61.905 63.100 -0.743 0.000 0.768 61 P CB 0.155 31.386 31.700 -0.781 0.000 0.848 62 P HA 0.354 nan 4.420 nan 0.000 0.276 62 P C -2.667 174.513 177.300 -0.201 0.000 1.252 62 P CA -2.059 60.910 63.100 -0.218 0.000 0.802 62 P CB -0.691 30.923 31.700 -0.144 0.000 1.035 63 P HA 0.123 nan 4.420 nan 0.000 0.271 63 P C -0.110 177.134 177.300 -0.094 0.000 1.216 63 P CA 0.622 63.659 63.100 -0.104 0.000 0.771 63 P CB 0.148 31.805 31.700 -0.072 0.000 0.864 64 E N -1.250 118.897 120.200 -0.087 0.000 4.157 64 E HA -0.150 4.201 4.350 0.002 0.000 0.351 64 E C 0.203 176.762 176.600 -0.067 0.000 0.691 64 E CA 0.899 57.261 56.400 -0.063 0.000 1.380 64 E CB -2.238 27.435 29.700 -0.045 0.000 1.727 64 E HN 0.618 nan 8.360 nan 0.000 0.402 65 A N 1.445 124.191 122.820 -0.123 0.000 2.520 65 A HA 0.208 4.529 4.320 0.002 0.000 0.235 65 A C 0.831 178.403 177.584 -0.019 0.000 1.065 65 A CA 0.290 52.254 52.037 -0.123 0.000 0.764 65 A CB 0.484 19.240 19.000 -0.406 0.000 1.002 65 A HN -0.016 nan 8.150 nan 0.000 0.502 66 K N 1.319 121.760 120.400 0.068 0.000 2.276 66 K HA 0.127 4.448 4.320 0.002 0.000 0.259 66 K C 0.374 177.022 176.600 0.079 0.000 1.001 66 K CA -0.084 56.241 56.287 0.064 0.000 0.927 66 K CB 0.334 32.873 32.500 0.066 0.000 0.969 66 K HN 0.733 nan 8.250 nan 0.000 0.490 67 Q N 0.949 120.777 119.800 0.046 0.000 2.354 67 Q HA 0.061 4.402 4.340 0.002 0.000 0.244 67 Q C 1.635 177.668 176.000 0.056 0.000 0.969 67 Q CA -0.253 55.578 55.803 0.046 0.000 0.885 67 Q CB 0.481 29.232 28.738 0.022 0.000 1.241 67 Q HN 0.310 nan 8.270 nan 0.000 0.461 68 V N 2.956 122.911 119.914 0.069 0.000 2.311 68 V HA -0.350 3.771 4.120 0.002 0.000 0.249 68 V C -0.528 175.578 176.094 0.020 0.000 1.042 68 V CA 2.995 65.339 62.300 0.073 0.000 1.105 68 V CB -2.174 29.676 31.823 0.046 0.000 0.783 68 V HN 0.805 nan 8.190 nan 0.000 0.486 69 P HA -0.159 nan 4.420 nan 0.000 0.216 69 P C 1.728 179.006 177.300 -0.036 0.000 1.154 69 P CA 2.491 65.562 63.100 -0.048 0.000 0.865 69 P CB -0.196 31.475 31.700 -0.048 0.000 0.789 70 V N -0.776 119.124 119.914 -0.024 0.000 2.323 70 V HA -0.077 4.043 4.120 0.002 0.000 0.244 70 V C 1.544 177.613 176.094 -0.042 0.000 1.041 70 V CA 1.692 63.968 62.300 -0.040 0.000 1.025 70 V CB -0.753 31.057 31.823 -0.021 0.000 0.656 70 V HN 0.171 nan 8.190 nan 0.000 0.451 71 S N -2.566 113.134 115.700 -0.001 0.000 2.704 71 S HA 0.745 5.215 4.470 0.002 0.000 0.296 71 S C -1.642 172.963 174.600 0.009 0.000 1.138 71 S CA -0.344 57.832 58.200 -0.040 0.000 0.875 71 S CB 2.506 65.727 63.200 0.035 0.000 1.151 71 S HN 0.296 nan 8.310 nan 0.000 0.500 72 Y N 0.856 120.948 120.300 -0.347 0.000 2.399 72 Y HA 0.580 5.130 4.550 0.001 0.000 0.327 72 Y C -2.379 173.226 175.900 -0.492 0.000 1.111 72 Y CA -0.800 57.122 58.100 -0.296 0.000 1.047 72 Y CB 0.703 38.944 38.460 -0.367 0.000 1.259 72 Y HN 0.678 nan 8.280 nan 0.000 0.434 73 Y N 3.694 123.485 120.300 -0.847 0.000 2.524 73 Y HA 0.597 5.148 4.550 0.001 0.000 0.344 73 Y C -0.692 174.762 175.900 -0.742 0.000 1.012 73 Y CA -1.070 56.665 58.100 -0.609 0.000 1.068 73 Y CB 2.081 40.355 38.460 -0.310 0.000 1.249 73 Y HN 0.568 nan 8.280 nan 0.000 0.468 74 D N -0.157 120.105 120.400 -0.231 0.000 2.329 74 D HA 0.037 4.678 4.640 0.002 0.000 0.217 74 D C 0.201 176.527 176.300 0.043 0.000 1.317 74 D CA -0.022 53.922 54.000 -0.094 0.000 0.928 74 D CB 0.434 41.206 40.800 -0.048 0.000 1.544 74 D HN 0.442 nan 8.370 nan 0.000 0.499 75 S N 0.960 116.684 115.700 0.040 0.000 2.465 75 S HA -0.166 4.305 4.470 0.002 0.000 0.241 75 S C 1.554 176.188 174.600 0.055 0.000 1.000 75 S CA 1.616 59.844 58.200 0.047 0.000 0.964 75 S CB -0.489 62.725 63.200 0.024 0.000 0.763 75 S HN 0.518 nan 8.310 nan 0.000 0.512 76 T N -2.824 111.778 114.554 0.080 0.000 3.060 76 T HA 0.188 4.539 4.350 0.002 0.000 0.249 76 T C 0.338 175.108 174.700 0.117 0.000 1.079 76 T CA -0.537 61.610 62.100 0.079 0.000 1.013 76 T CB -0.651 68.262 68.868 0.075 0.000 0.975 76 T HN 0.432 nan 8.240 nan 0.000 0.518 77 Y N 2.767 123.103 120.300 0.061 0.000 2.511 77 Y HA 0.339 4.890 4.550 0.002 0.000 0.332 77 Y C 0.796 176.726 175.900 0.049 0.000 1.177 77 Y CA -1.867 56.292 58.100 0.099 0.000 1.422 77 Y CB -0.038 38.529 38.460 0.179 0.000 1.271 77 Y HN 0.232 nan 8.280 nan 0.000 0.550 78 L N 4.560 125.359 121.223 -0.706 0.000 3.598 78 L HA -0.305 4.036 4.340 0.002 0.000 0.422 78 L C 0.658 177.333 176.870 -0.325 0.000 1.262 78 L CA 1.022 55.461 54.840 -0.669 0.000 0.889 78 L CB -1.510 39.992 42.059 -0.927 0.000 1.857 78 L HN 0.851 nan 8.230 nan 0.000 0.858 79 S N -3.809 111.782 115.700 -0.181 0.000 2.526 79 S HA 0.154 4.625 4.470 0.002 0.000 0.220 79 S C 0.672 175.232 174.600 -0.067 0.000 1.017 79 S CA 0.325 58.467 58.200 -0.095 0.000 0.930 79 S CB 0.737 63.914 63.200 -0.038 0.000 0.856 79 S HN 0.552 nan 8.310 nan 0.000 0.497 80 T N -0.676 113.827 114.554 -0.085 0.000 2.940 80 T HA 0.471 4.822 4.350 0.002 0.000 0.288 80 T C 0.116 174.751 174.700 -0.108 0.000 1.033 80 T CA -0.590 61.479 62.100 -0.051 0.000 1.033 80 T CB 1.381 70.240 68.868 -0.016 0.000 1.079 80 T HN -0.153 nan 8.240 nan 0.000 0.496 81 D N 1.100 121.481 120.400 -0.032 0.000 2.149 81 D HA -0.123 4.518 4.640 0.002 0.000 0.198 81 D C 1.678 177.940 176.300 -0.063 0.000 0.990 81 D CA 1.151 55.138 54.000 -0.021 0.000 0.839 81 D CB -0.132 40.787 40.800 0.197 0.000 0.948 81 D HN 0.501 nan 8.370 nan 0.000 0.460 82 N N 1.096 119.788 118.700 -0.014 0.000 2.120 82 N HA -0.119 4.622 4.740 0.002 0.000 0.188 82 N C 1.700 177.186 175.510 -0.040 0.000 1.024 82 N CA 0.690 53.738 53.050 -0.004 0.000 0.852 82 N CB -0.244 38.252 38.487 0.015 0.000 1.003 82 N HN 0.430 nan 8.380 nan 0.000 0.424 83 E N 0.849 121.007 120.200 -0.069 0.000 2.072 83 E HA -0.096 4.255 4.350 0.002 0.000 0.191 83 E C 1.734 178.262 176.600 -0.120 0.000 0.985 83 E CA 0.925 57.284 56.400 -0.067 0.000 0.801 83 E CB 0.014 29.658 29.700 -0.094 0.000 0.750 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 K N 0.655 120.881 120.400 -0.290 0.000 2.097 84 K HA -0.168 4.153 4.320 0.002 0.000 0.205 84 K C 1.875 178.325 176.600 -0.250 0.000 1.050 84 K CA 1.460 57.479 56.287 -0.447 0.000 0.938 84 K CB -0.079 31.758 32.500 -1.106 0.000 0.718 84 K HN 0.050 nan 8.250 nan 0.000 0.442 85 D N 1.054 121.358 120.400 -0.160 0.000 2.117 85 D HA -0.166 4.475 4.640 0.002 0.000 0.198 85 D C 1.736 178.040 176.300 0.007 0.000 0.982 85 D CA 1.084 55.090 54.000 0.010 0.000 0.828 85 D CB -0.076 40.771 40.800 0.078 0.000 0.967 85 D HN 0.106 nan 8.370 nan 0.000 0.464 86 N N -1.362 117.342 118.700 0.006 0.000 2.166 86 N HA -0.218 4.523 4.740 0.002 0.000 0.186 86 N C 1.792 177.319 175.510 0.029 0.000 1.019 86 N CA 0.713 53.770 53.050 0.011 0.000 0.856 86 N CB -0.148 38.345 38.487 0.010 0.000 0.993 86 N HN 0.311 nan 8.380 nan 0.000 0.426 87 Y N 1.273 121.534 120.300 -0.066 0.000 2.163 87 Y HA -0.180 4.371 4.550 0.002 0.000 0.288 87 Y C 2.330 178.212 175.900 -0.030 0.000 1.136 87 Y CA 1.088 59.164 58.100 -0.039 0.000 1.147 87 Y CB -0.473 37.950 38.460 -0.062 0.000 0.987 87 Y HN 0.021 nan 8.280 nan 0.000 0.509 88 L N 1.092 122.395 121.223 0.132 0.000 2.012 88 L HA -0.213 4.128 4.340 0.002 0.000 0.210 88 L C 2.131 178.972 176.870 -0.049 0.000 1.073 88 L CA 1.979 56.822 54.840 0.006 0.000 0.748 88 L CB -0.721 41.243 42.059 -0.158 0.000 0.891 88 L HN 0.154 nan 8.230 nan 0.000 0.431 89 K N -1.017 119.360 120.400 -0.039 0.000 2.097 89 K HA -0.042 4.279 4.320 0.002 0.000 0.205 89 K C 1.995 178.561 176.600 -0.056 0.000 1.050 89 K CA 0.991 57.260 56.287 -0.031 0.000 0.938 89 K CB -0.577 31.911 32.500 -0.020 0.000 0.718 89 K HN 0.537 nan 8.250 nan 0.000 0.442 90 G N 0.929 109.667 108.800 -0.104 0.000 2.421 90 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 90 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 90 G C 1.565 176.386 174.900 -0.132 0.000 1.171 90 G CA 0.609 45.617 45.100 -0.152 0.000 0.775 90 G HN 0.079 nan 8.290 nan 0.000 0.543 91 V N 1.027 120.844 119.914 -0.161 0.000 2.332 91 V HA -0.195 3.926 4.120 0.002 0.000 0.248 91 V C 3.188 179.354 176.094 0.120 0.000 1.055 91 V CA 2.390 64.660 62.300 -0.049 0.000 1.038 91 V CB -0.868 30.907 31.823 -0.081 0.000 0.651 91 V HN 0.397 nan 8.190 nan 0.000 0.450 92 T N -0.626 113.982 114.554 0.090 0.000 2.746 92 T HA -0.251 4.100 4.350 0.002 0.000 0.267 92 T C 1.959 176.729 174.700 0.116 0.000 1.039 92 T CA 1.839 64.015 62.100 0.127 0.000 1.142 92 T CB -0.209 68.692 68.868 0.055 0.000 0.866 92 T HN 0.455 nan 8.240 nan 0.000 0.444 93 K N 0.700 121.126 120.400 0.044 0.000 2.097 93 K HA 0.009 4.330 4.320 0.002 0.000 0.206 93 K C 2.178 178.801 176.600 0.038 0.000 1.049 93 K CA 0.940 57.250 56.287 0.037 0.000 0.933 93 K CB -0.226 32.275 32.500 0.002 0.000 0.717 93 K HN 0.309 nan 8.250 nan 0.000 0.442 94 L N -0.154 121.058 121.223 -0.019 0.000 2.093 94 L HA -0.126 4.215 4.340 0.002 0.000 0.208 94 L C 2.190 178.998 176.870 -0.104 0.000 1.085 94 L CA 0.878 55.660 54.840 -0.096 0.000 0.755 94 L CB -0.396 41.539 42.059 -0.207 0.000 0.904 94 L HN 0.123 nan 8.230 nan 0.000 0.435 95 F N 0.662 120.580 119.950 -0.054 0.000 2.171 95 F HA -0.184 4.344 4.527 0.002 0.000 0.300 95 F C 2.686 178.514 175.800 0.047 0.000 1.090 95 F CA 1.254 59.234 58.000 -0.035 0.000 1.293 95 F CB -0.146 38.818 39.000 -0.062 0.000 1.013 95 F HN 0.056 nan 8.300 nan 0.000 0.486 96 E N -0.195 120.147 120.200 0.236 0.000 2.106 96 E HA -0.198 4.152 4.350 0.002 0.000 0.192 96 E C 2.269 178.961 176.600 0.153 0.000 0.984 96 E CA 0.775 57.309 56.400 0.223 0.000 0.806 96 E CB -0.474 29.322 29.700 0.159 0.000 0.750 96 E HN 0.377 nan 8.360 nan 0.000 0.458 97 R N 0.680 121.224 120.500 0.074 0.000 2.096 97 R HA -0.046 4.295 4.340 0.002 0.000 0.235 97 R C 2.380 178.841 176.300 0.268 0.000 1.127 97 R CA 0.904 57.033 56.100 0.048 0.000 0.968 97 R CB -0.167 30.114 30.300 -0.031 0.000 0.861 97 R HN 0.105 nan 8.270 nan 0.000 0.440 98 I N -0.425 120.297 120.570 0.254 0.000 2.233 98 I HA -0.255 3.916 4.170 0.002 0.000 0.243 98 I C 1.950 178.218 176.117 0.253 0.000 1.093 98 I CA 1.017 62.509 61.300 0.321 0.000 1.380 98 I CB -0.298 37.745 38.000 0.071 0.000 1.067 98 I HN 0.232 nan 8.210 nan 0.000 0.413 99 Y N 1.654 122.020 120.300 0.109 0.000 2.483 99 Y HA -0.235 4.316 4.550 0.002 0.000 0.291 99 Y C 2.670 178.600 175.900 0.050 0.000 1.143 99 Y CA 1.266 59.412 58.100 0.077 0.000 1.289 99 Y CB -0.236 38.289 38.460 0.109 0.000 0.983 99 Y HN 0.229 nan 8.280 nan 0.000 0.556 100 S N -1.246 114.491 115.700 0.062 0.000 2.561 100 S HA -0.003 4.468 4.470 0.002 0.000 0.225 100 S C 0.853 175.459 174.600 0.009 0.000 0.977 100 S CA 0.261 58.456 58.200 -0.009 0.000 0.926 100 S CB -1.128 62.041 63.200 -0.052 0.000 0.769 100 S HN 0.428 nan 8.310 nan 0.000 0.533 101 T N -1.049 113.503 114.554 -0.004 0.000 2.925 101 T HA 0.445 4.796 4.350 0.002 0.000 0.285 101 T C 0.123 174.740 174.700 -0.138 0.000 1.021 101 T CA -0.737 61.355 62.100 -0.014 0.000 1.042 101 T CB 1.384 70.184 68.868 -0.112 0.000 1.037 101 T HN -0.108 nan 8.240 nan 0.000 0.481 102 D N 0.335 120.682 120.400 -0.089 0.000 2.144 102 D HA -0.073 4.568 4.640 0.002 0.000 0.199 102 D C 1.896 178.001 176.300 -0.325 0.000 0.984 102 D CA 0.700 54.612 54.000 -0.147 0.000 0.834 102 D CB -0.096 40.711 40.800 0.011 0.000 0.955 102 D HN 0.371 nan 8.370 nan 0.000 0.465 103 L N 1.094 121.875 121.223 -0.735 0.000 2.017 103 L HA -0.014 4.327 4.340 0.002 0.000 0.208 103 L C 2.287 178.870 176.870 -0.479 0.000 1.073 103 L CA 1.992 56.307 54.840 -0.874 0.000 0.745 103 L CB -0.942 40.045 42.059 -1.786 0.000 0.894 103 L HN 0.041 nan 8.230 nan 0.000 0.432 104 G N -1.059 107.594 108.800 -0.246 0.000 2.422 104 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 104 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 104 G C 1.799 176.708 174.900 0.016 0.000 1.146 104 G CA 0.747 45.918 45.100 0.118 0.000 0.769 104 G HN 0.406 nan 8.290 nan 0.000 0.547 105 R N -0.321 120.135 120.500 -0.075 0.000 2.096 105 R HA 0.019 4.359 4.340 0.002 0.000 0.235 105 R C 2.551 178.849 176.300 -0.005 0.000 1.127 105 R CA 1.383 57.450 56.100 -0.054 0.000 0.968 105 R CB -0.277 29.859 30.300 -0.274 0.000 0.861 105 R HN 0.377 nan 8.270 nan 0.000 0.440 106 M N 0.248 119.815 119.600 -0.056 0.000 2.099 106 M HA -0.163 4.318 4.480 0.002 0.000 0.262 106 M C 2.279 178.563 176.300 -0.028 0.000 1.067 106 M CA 1.186 56.495 55.300 0.014 0.000 1.124 106 M CB -0.329 32.316 32.600 0.074 0.000 1.353 106 M HN 0.211 nan 8.290 nan 0.000 0.410 107 L N 0.892 121.939 121.223 -0.292 0.000 2.017 107 L HA -0.160 4.181 4.340 0.002 0.000 0.208 107 L C 2.087 178.839 176.870 -0.197 0.000 1.073 107 L CA 1.857 56.333 54.840 -0.606 0.000 0.745 107 L CB -0.666 41.023 42.059 -0.617 0.000 0.894 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 L N -1.145 120.043 121.223 -0.059 0.000 2.083 108 L HA -0.210 4.131 4.340 0.002 0.000 0.209 108 L C 2.335 179.221 176.870 0.027 0.000 1.083 108 L CA 1.683 56.531 54.840 0.013 0.000 0.752 108 L CB -1.010 41.098 42.059 0.083 0.000 0.899 108 L HN 0.310 nan 8.230 nan 0.000 0.433 109 T N -1.173 113.416 114.554 0.059 0.000 2.777 109 T HA -0.140 4.211 4.350 0.002 0.000 0.266 109 T C 2.148 176.916 174.700 0.115 0.000 1.040 109 T CA 1.585 63.740 62.100 0.092 0.000 1.141 109 T CB -0.064 68.865 68.868 0.101 0.000 0.868 109 T HN 0.262 nan 8.240 nan 0.000 0.444 110 S N 1.094 116.870 115.700 0.126 0.000 2.382 110 S HA 0.003 4.474 4.470 0.002 0.000 0.228 110 S C 2.017 176.786 174.600 0.283 0.000 1.027 110 S CA 0.838 59.164 58.200 0.211 0.000 0.991 110 S CB -0.396 62.933 63.200 0.215 0.000 0.823 110 S HN 0.409 nan 8.310 nan 0.000 0.469 111 I N 0.949 121.620 120.570 0.168 0.000 2.252 111 I HA -0.125 4.046 4.170 0.002 0.000 0.245 111 I C 2.086 178.273 176.117 0.117 0.000 1.102 111 I CA 0.899 62.292 61.300 0.155 0.000 1.385 111 I CB -0.341 37.707 38.000 0.079 0.000 1.064 111 I HN 0.148 nan 8.210 nan 0.000 0.414 112 V N 0.832 120.804 119.914 0.096 0.000 2.515 112 V HA -0.225 3.896 4.120 0.002 0.000 0.250 112 V C 2.384 178.523 176.094 0.075 0.000 1.058 112 V CA 1.703 64.060 62.300 0.095 0.000 1.064 112 V CB -0.774 31.125 31.823 0.126 0.000 0.675 112 V HN 0.389 nan 8.190 nan 0.000 0.461 113 R N 0.462 121.013 120.500 0.085 0.000 2.193 113 R HA 0.050 4.391 4.340 0.002 0.000 0.213 113 R C 1.865 178.129 176.300 -0.060 0.000 1.055 113 R CA 0.781 56.904 56.100 0.038 0.000 0.995 113 R CB -0.388 29.968 30.300 0.093 0.000 0.893 113 R HN 0.518 nan 8.270 nan 0.000 0.459 114 G N 1.957 110.710 108.800 -0.079 0.000 3.325 114 G HA2 0.060 4.021 3.960 0.002 0.000 0.242 114 G HA3 0.060 4.021 3.960 0.002 0.000 0.242 114 G C 0.254 175.013 174.900 -0.235 0.000 1.120 114 G CA -0.296 44.542 45.100 -0.436 0.000 1.778 114 G HN 0.144 nan 8.290 nan 0.000 0.610 115 I N 0.949 121.457 120.570 -0.103 0.000 2.821 115 I HA 0.006 4.177 4.170 0.002 0.000 0.294 115 I C -1.818 174.430 176.117 0.218 0.000 1.210 115 I CA -1.285 60.057 61.300 0.070 0.000 1.430 115 I CB 0.822 38.848 38.000 0.044 0.000 1.356 115 I HN 0.056 nan 8.210 nan 0.000 0.563 116 P HA -0.056 nan 4.420 nan 0.000 0.263 116 P C -0.287 177.264 177.300 0.419 0.000 1.195 116 P CA -0.073 63.188 63.100 0.268 0.000 0.762 116 P CB 0.262 32.093 31.700 0.218 0.000 0.799 117 F N 3.715 123.700 119.950 0.058 0.000 2.589 117 F HA 0.070 4.598 4.527 0.002 0.000 0.352 117 F C 0.003 175.798 175.800 -0.008 0.000 1.168 117 F CA 0.014 57.806 58.000 -0.347 0.000 1.353 117 F CB 0.247 38.752 39.000 -0.826 0.000 1.116 117 F HN 0.363 nan 8.300 nan 0.000 0.608 118 W N 5.176 125.678 121.300 -1.330 0.000 1.738 118 W HA 0.402 5.063 4.660 0.001 0.000 0.399 118 W C 0.734 176.690 176.519 -0.938 0.000 0.744 118 W CA -1.045 55.824 57.345 -0.793 0.000 1.695 118 W CB 0.473 29.662 29.460 -0.452 0.000 1.820 118 W HN 0.651 nan 8.180 nan 0.000 0.262 119 G N 0.100 108.672 108.800 -0.381 0.000 4.098 119 G HA2 0.295 4.256 3.960 0.002 0.000 0.300 119 G HA3 0.295 4.256 3.960 0.002 0.000 0.300 119 G C 1.088 176.048 174.900 0.100 0.000 1.187 119 G CA 0.149 45.248 45.100 -0.002 0.000 0.964 119 G HN 0.482 nan 8.290 nan 0.000 0.559 120 G N 0.537 109.332 108.800 -0.009 0.000 2.425 120 G HA2 0.001 3.962 3.960 0.002 0.000 0.213 120 G HA3 0.001 3.962 3.960 0.002 0.000 0.213 120 G C 1.142 176.074 174.900 0.052 0.000 1.201 120 G CA 0.787 45.893 45.100 0.011 0.000 0.799 120 G HN 0.560 nan 8.290 nan 0.000 0.534 121 S N 0.262 115.982 115.700 0.033 0.000 2.542 121 S HA 0.089 4.560 4.470 0.002 0.000 0.287 121 S C 1.831 176.472 174.600 0.068 0.000 1.315 121 S CA 0.994 59.222 58.200 0.047 0.000 1.037 121 S CB 0.621 63.849 63.200 0.046 0.000 0.822 121 S HN 0.579 nan 8.310 nan 0.000 0.513 122 T N 2.050 116.642 114.554 0.063 0.000 3.129 122 T HA 0.277 4.628 4.350 0.002 0.000 0.251 122 T C 0.556 175.291 174.700 0.058 0.000 1.117 122 T CA 0.110 62.249 62.100 0.066 0.000 1.034 122 T CB -0.497 68.404 68.868 0.056 0.000 0.968 122 T HN 0.525 nan 8.240 nan 0.000 0.526 123 I N 3.989 124.593 120.570 0.056 0.000 2.307 123 I HA 0.188 4.359 4.170 0.002 0.000 0.287 123 I C 1.007 177.160 176.117 0.061 0.000 1.054 123 I CA -0.772 60.559 61.300 0.052 0.000 1.218 123 I CB 1.125 39.152 38.000 0.046 0.000 1.398 123 I HN 0.165 nan 8.210 nan 0.000 0.475 124 D N 3.314 123.752 120.400 0.064 0.000 2.393 124 D HA -0.210 4.431 4.640 0.002 0.000 0.220 124 D C 1.293 177.635 176.300 0.070 0.000 0.974 124 D CA 1.411 55.455 54.000 0.073 0.000 0.931 124 D CB -0.188 40.651 40.800 0.065 0.000 0.889 124 D HN 0.606 nan 8.370 nan 0.000 0.512 125 T N -3.360 111.230 114.554 0.060 0.000 3.069 125 T HA 0.143 4.494 4.350 0.002 0.000 0.252 125 T C 0.434 175.170 174.700 0.061 0.000 1.053 125 T CA -0.581 61.554 62.100 0.058 0.000 0.964 125 T CB 0.428 69.324 68.868 0.047 0.000 1.005 125 T HN 0.231 nan 8.240 nan 0.000 0.532 126 E N 0.974 121.213 120.200 0.065 0.000 2.234 126 E HA 0.500 4.851 4.350 0.002 0.000 0.266 126 E C -1.283 175.363 176.600 0.077 0.000 0.877 126 E CA -0.854 55.588 56.400 0.070 0.000 0.758 126 E CB 1.645 31.383 29.700 0.063 0.000 1.170 126 E HN 0.286 nan 8.360 nan 0.000 0.415 127 L N 4.068 125.348 121.223 0.096 0.000 2.292 127 L HA 0.487 4.828 4.340 0.002 0.000 0.284 127 L C -0.011 177.002 176.870 0.239 0.000 1.065 127 L CA -0.286 54.625 54.840 0.119 0.000 0.806 127 L CB 1.071 43.188 42.059 0.097 0.000 1.175 127 L HN 0.432 nan 8.230 nan 0.000 0.431 128 K N 2.462 122.969 120.400 0.179 0.000 2.513 128 K HA 0.361 4.682 4.320 0.002 0.000 0.251 128 K C -1.296 175.145 176.600 -0.265 0.000 0.939 128 K CA -0.643 55.665 56.287 0.035 0.000 0.793 128 K CB 2.824 35.312 32.500 -0.020 0.000 1.241 128 K HN 0.288 nan 8.250 nan 0.000 0.431 129 V N 5.726 125.087 119.914 -0.921 0.000 2.740 129 V HA 0.194 4.315 4.120 0.002 0.000 0.303 129 V C 0.065 175.840 176.094 -0.532 0.000 1.054 129 V CA -0.059 61.471 62.300 -1.284 0.000 1.106 129 V CB 0.474 31.280 31.823 -1.695 0.000 0.957 129 V HN 0.633 nan 8.190 nan 0.000 0.486 130 I N 7.048 127.416 120.570 -0.338 0.000 2.396 130 I HA 0.164 4.335 4.170 0.002 0.000 0.289 130 I C 1.555 177.600 176.117 -0.120 0.000 1.056 130 I CA -0.110 61.115 61.300 -0.124 0.000 1.365 130 I CB 1.015 39.017 38.000 0.002 0.000 1.407 130 I HN 0.856 nan 8.210 nan 0.000 0.509 131 D N 4.043 124.380 120.400 -0.105 0.000 2.172 131 D HA -0.270 4.371 4.640 0.002 0.000 0.196 131 D C 1.490 177.731 176.300 -0.098 0.000 0.999 131 D CA 2.186 56.116 54.000 -0.117 0.000 0.856 131 D CB -0.405 40.327 40.800 -0.113 0.000 0.934 131 D HN 0.631 nan 8.370 nan 0.000 0.453 132 T N -2.651 111.872 114.554 -0.051 0.000 3.227 132 T HA 0.013 4.364 4.350 0.002 0.000 0.257 132 T C 0.900 175.677 174.700 0.128 0.000 1.162 132 T CA 0.274 62.355 62.100 -0.032 0.000 1.051 132 T CB -0.855 68.044 68.868 0.051 0.000 0.953 132 T HN 0.270 nan 8.240 nan 0.000 0.535 133 N N -0.100 118.643 118.700 0.071 0.000 2.273 133 N HA 0.330 5.071 4.740 0.002 0.000 0.231 133 N C -0.769 174.771 175.510 0.051 0.000 1.134 133 N CA -0.546 52.568 53.050 0.106 0.000 0.856 133 N CB 0.397 38.934 38.487 0.084 0.000 1.068 133 N HN 0.355 nan 8.380 nan 0.000 0.510 134 C N 0.250 119.557 119.300 0.011 0.000 3.285 134 C HA 0.666 5.127 4.460 0.002 0.000 0.320 134 C C -0.427 174.526 174.990 -0.062 0.000 1.411 134 C CA -1.215 57.780 59.018 -0.038 0.000 1.429 134 C CB 1.058 28.750 27.740 -0.081 0.000 1.812 134 C HN 0.233 nan 8.230 nan 0.000 0.454 135 I N -0.391 120.101 120.570 -0.129 0.000 3.042 135 I HA 0.616 4.787 4.170 0.002 0.000 0.310 135 I C -1.173 174.843 176.117 -0.168 0.000 1.117 135 I CA -0.502 60.691 61.300 -0.178 0.000 1.003 135 I CB 1.667 39.474 38.000 -0.322 0.000 1.228 135 I HN 0.443 nan 8.210 nan 0.000 0.443 136 N N 2.745 121.356 118.700 -0.149 0.000 2.444 136 N HA 0.428 5.169 4.740 0.002 0.000 0.262 136 N C -0.977 174.598 175.510 0.108 0.000 0.974 136 N CA -0.339 52.694 53.050 -0.030 0.000 0.933 136 N CB 2.400 40.800 38.487 -0.145 0.000 1.137 136 N HN 0.407 nan 8.380 nan 0.000 0.498 137 V N 4.130 124.096 119.914 0.087 0.000 2.383 137 V HA 0.377 4.498 4.120 0.002 0.000 0.275 137 V C 0.929 177.001 176.094 -0.036 0.000 1.036 137 V CA -0.821 61.491 62.300 0.020 0.000 0.889 137 V CB 0.745 32.546 31.823 -0.036 0.000 0.985 137 V HN 0.453 nan 8.190 nan 0.000 0.459 138 I N 4.465 124.922 120.570 -0.188 0.000 2.692 138 I HA 0.161 4.332 4.170 0.002 0.000 0.284 138 I C 0.393 176.340 176.117 -0.283 0.000 1.159 138 I CA -0.042 60.923 61.300 -0.557 0.000 1.423 138 I CB 0.255 37.975 38.000 -0.467 0.000 1.380 138 I HN 0.541 nan 8.210 nan 0.000 0.580 139 Q N 5.749 125.371 119.800 -0.298 0.000 2.240 139 Q HA 0.339 4.680 4.340 0.002 0.000 0.260 139 Q C -1.716 174.198 176.000 -0.143 0.000 1.018 139 Q CA -1.985 53.721 55.803 -0.161 0.000 0.898 139 Q CB 0.736 29.399 28.738 -0.125 0.000 1.301 139 Q HN 0.285 nan 8.270 nan 0.000 0.469 140 P HA -0.191 nan 4.420 nan 0.000 0.217 140 P C 0.538 177.787 177.300 -0.084 0.000 1.151 140 P CA 1.636 64.689 63.100 -0.078 0.000 0.849 140 P CB 0.231 31.898 31.700 -0.054 0.000 0.787 141 D N -2.227 118.122 120.400 -0.085 0.000 2.349 141 D HA 0.042 4.683 4.640 0.002 0.000 0.224 141 D C 1.441 177.685 176.300 -0.095 0.000 1.029 141 D CA 0.920 54.875 54.000 -0.075 0.000 0.879 141 D CB -0.613 40.153 40.800 -0.057 0.000 0.906 141 D HN 0.273 nan 8.370 nan 0.000 0.528 142 G N 0.283 108.995 108.800 -0.146 0.000 2.195 142 G HA2 -0.273 3.688 3.960 0.002 0.000 0.224 142 G HA3 -0.273 3.688 3.960 0.002 0.000 0.224 142 G C 0.461 175.219 174.900 -0.237 0.000 0.990 142 G CA 0.367 45.356 45.100 -0.185 0.000 0.639 142 G HN 0.768 nan 8.290 nan 0.000 0.514 143 S N -0.557 115.034 115.700 -0.181 0.000 2.634 143 S HA 0.713 5.183 4.470 0.002 0.000 0.261 143 S C -0.197 174.238 174.600 -0.276 0.000 1.271 143 S CA -0.348 57.783 58.200 -0.114 0.000 0.985 143 S CB 1.266 64.438 63.200 -0.046 0.000 0.968 143 S HN 0.464 nan 8.310 nan 0.000 0.568 144 Y N -0.153 120.123 120.300 -0.039 0.000 2.429 144 Y HA 0.577 5.128 4.550 0.002 0.000 0.342 144 Y C 0.518 176.391 175.900 -0.046 0.000 1.004 144 Y CA -0.824 57.247 58.100 -0.047 0.000 1.075 144 Y CB 1.790 40.215 38.460 -0.059 0.000 1.214 144 Y HN 0.741 nan 8.280 nan 0.000 0.455 145 R N 1.659 122.213 120.500 0.090 0.000 2.494 145 R HA 0.541 4.882 4.340 0.002 0.000 0.305 145 R C -0.874 175.447 176.300 0.035 0.000 0.959 145 R CA -0.520 55.604 56.100 0.041 0.000 0.864 145 R CB 1.453 31.760 30.300 0.011 0.000 1.159 145 R HN 0.682 nan 8.270 nan 0.000 0.446 146 S N 2.486 118.192 115.700 0.009 0.000 2.523 146 S HA 0.130 4.601 4.470 0.002 0.000 0.275 146 S C -0.678 173.912 174.600 -0.016 0.000 1.281 146 S CA -0.396 57.791 58.200 -0.023 0.000 1.050 146 S CB 0.787 63.959 63.200 -0.046 0.000 0.937 146 S HN 0.691 nan 8.310 nan 0.000 0.492 147 E N 3.271 123.449 120.200 -0.036 0.000 2.256 147 E HA 0.278 4.629 4.350 0.002 0.000 0.268 147 E C -1.089 175.510 176.600 -0.000 0.000 0.877 147 E CA -0.589 55.812 56.400 0.002 0.000 0.757 147 E CB 1.205 30.914 29.700 0.016 0.000 1.183 147 E HN 0.694 nan 8.360 nan 0.000 0.418 148 E N 3.798 124.035 120.200 0.062 0.000 2.331 148 E HA 0.382 4.733 4.350 0.002 0.000 0.272 148 E C -0.342 176.329 176.600 0.118 0.000 1.036 148 E CA -0.258 56.193 56.400 0.085 0.000 0.864 148 E CB 1.040 30.835 29.700 0.158 0.000 1.035 148 E HN 0.381 nan 8.360 nan 0.000 0.408 149 L N -0.183 121.101 121.223 0.101 0.000 2.479 149 L HA 0.560 4.901 4.340 0.002 0.000 0.255 149 L C -0.441 176.492 176.870 0.106 0.000 1.026 149 L CA -1.038 53.883 54.840 0.135 0.000 0.842 149 L CB 1.733 43.861 42.059 0.115 0.000 1.444 149 L HN 0.204 nan 8.230 nan 0.000 0.409 150 N N 0.373 119.138 118.700 0.108 0.000 2.463 150 N HA 0.345 5.086 4.740 0.002 0.000 0.183 150 N C -0.567 174.973 175.510 0.050 0.000 1.064 150 N CA 0.399 53.499 53.050 0.083 0.000 0.879 150 N CB 0.892 39.429 38.487 0.083 0.000 1.148 150 N HN 0.551 nan 8.380 nan 0.000 0.451 151 L N 0.314 121.563 121.223 0.044 0.000 2.445 151 L HA 0.616 4.957 4.340 0.002 0.000 0.262 151 L C -1.725 175.137 176.870 -0.015 0.000 0.974 151 L CA -0.774 54.071 54.840 0.008 0.000 0.822 151 L CB 2.277 44.378 42.059 0.069 0.000 1.339 151 L HN -0.260 nan 8.230 nan 0.000 0.409 152 V N 5.368 125.211 119.914 -0.118 0.000 2.638 152 V HA 0.556 4.677 4.120 0.002 0.000 0.306 152 V C -0.656 175.488 176.094 0.083 0.000 1.052 152 V CA -0.556 61.702 62.300 -0.069 0.000 0.885 152 V CB 1.927 33.508 31.823 -0.404 0.000 0.999 152 V HN 0.517 nan 8.190 nan 0.000 0.424 153 I N 5.663 126.356 120.570 0.205 0.000 2.336 153 I HA 0.557 4.728 4.170 0.002 0.000 0.292 153 I C -0.152 176.176 176.117 0.352 0.000 0.991 153 I CA -0.176 61.293 61.300 0.281 0.000 1.227 153 I CB 1.371 39.569 38.000 0.329 0.000 1.366 153 I HN 0.572 nan 8.210 nan 0.000 0.466 154 I N 3.209 123.998 120.570 0.365 0.000 3.042 154 I HA 0.690 4.861 4.170 0.002 0.000 0.310 154 I C 0.462 176.763 176.117 0.306 0.000 1.117 154 I CA -0.627 60.869 61.300 0.328 0.000 1.003 154 I CB 2.390 40.587 38.000 0.329 0.000 1.228 154 I HN 0.616 nan 8.210 nan 0.000 0.443 155 G N 3.866 112.723 108.800 0.095 0.000 2.594 155 G HA2 0.360 4.321 3.960 0.002 0.000 0.243 155 G HA3 0.360 4.321 3.960 0.002 0.000 0.243 155 G C -2.635 172.356 174.900 0.153 0.000 1.229 155 G CA -0.808 44.313 45.100 0.035 0.000 0.843 155 G HN 0.438 nan 8.290 nan 0.000 0.578 156 P HA 0.088 nan 4.420 nan 0.000 0.273 156 P C 0.404 177.777 177.300 0.121 0.000 1.250 156 P CA -0.234 62.995 63.100 0.214 0.000 0.793 156 P CB 1.406 33.279 31.700 0.288 0.000 1.011 157 S N -0.112 115.639 115.700 0.085 0.000 2.307 157 S HA 0.356 4.826 4.470 0.002 0.000 0.252 157 S C 1.888 176.497 174.600 0.014 0.000 1.204 157 S CA 0.341 58.558 58.200 0.029 0.000 1.018 157 S CB -0.606 62.607 63.200 0.021 0.000 1.077 157 S HN 0.461 nan 8.310 nan 0.000 0.454 158 A N 0.711 123.542 122.820 0.020 0.000 1.892 158 A HA -0.067 4.254 4.320 0.002 0.000 0.218 158 A C 1.021 178.479 177.584 -0.210 0.000 1.188 158 A CA 1.835 53.906 52.037 0.057 0.000 0.631 158 A CB -0.860 18.269 19.000 0.216 0.000 0.822 158 A HN 0.724 nan 8.150 nan 0.000 0.447 159 D N -0.212 119.999 120.400 -0.314 0.000 2.374 159 D HA 0.304 4.945 4.640 0.002 0.000 0.240 159 D C 0.991 177.097 176.300 -0.324 0.000 1.229 159 D CA -0.227 53.382 54.000 -0.651 0.000 0.895 159 D CB 0.088 40.662 40.800 -0.377 0.000 1.046 159 D HN 0.350 nan 8.370 nan 0.000 0.498 160 I N 3.626 123.982 120.570 -0.357 0.000 2.399 160 I HA -0.253 3.918 4.170 0.002 0.000 0.254 160 I C 1.882 177.929 176.117 -0.117 0.000 1.146 160 I CA 0.948 62.139 61.300 -0.181 0.000 1.412 160 I CB -0.111 37.680 38.000 -0.349 0.000 1.076 160 I HN 0.563 nan 8.210 nan 0.000 0.432 161 I N -1.982 118.441 120.570 -0.244 0.000 3.904 161 I HA 0.130 4.301 4.170 0.002 0.000 0.333 161 I C 0.951 176.825 176.117 -0.404 0.000 1.361 161 I CA -0.115 60.971 61.300 -0.356 0.000 1.116 161 I CB -0.138 37.748 38.000 -0.189 0.000 1.028 161 I HN 0.113 nan 8.210 nan 0.000 0.398 162 Q N 2.473 122.183 119.800 -0.151 0.000 2.566 162 Q HA 0.279 4.620 4.340 0.002 0.000 0.221 162 Q C -1.288 174.845 176.000 0.221 0.000 1.195 162 Q CA -0.698 55.074 55.803 -0.051 0.000 0.967 162 Q CB 0.384 29.108 28.738 -0.023 0.000 1.337 162 Q HN 0.257 nan 8.270 nan 0.000 0.553 163 F N 2.735 122.774 119.950 0.148 0.000 2.384 163 F HA 0.388 4.916 4.527 0.002 0.000 0.338 163 F C 0.478 176.391 175.800 0.189 0.000 1.103 163 F CA -0.994 57.141 58.000 0.224 0.000 1.157 163 F CB 0.890 40.104 39.000 0.357 0.000 1.167 163 F HN 0.519 nan 8.300 nan 0.000 0.529 164 E N 0.336 120.766 120.200 0.384 0.000 2.388 164 E HA 0.348 4.699 4.350 0.002 0.000 0.281 164 E C -2.121 174.601 176.600 0.203 0.000 1.046 164 E CA -0.988 55.562 56.400 0.250 0.000 0.825 164 E CB 1.272 31.066 29.700 0.156 0.000 1.243 164 E HN 0.553 nan 8.360 nan 0.000 0.438 165 C N 3.408 122.798 119.300 0.151 0.000 2.246 165 C HA 0.569 5.030 4.460 0.002 0.000 0.329 165 C C -0.421 174.623 174.990 0.089 0.000 1.221 165 C CA -0.123 58.975 59.018 0.133 0.000 1.697 165 C CB -1.115 26.706 27.740 0.135 0.000 2.312 165 C HN 0.664 nan 8.230 nan 0.000 0.509 166 K N 4.186 124.647 120.400 0.103 0.000 2.395 166 K HA 0.906 5.227 4.320 0.002 0.000 0.245 166 K C -0.915 175.713 176.600 0.046 0.000 1.017 166 K CA -0.362 55.950 56.287 0.042 0.000 0.852 166 K CB 1.845 34.336 32.500 -0.015 0.000 1.311 166 K HN 0.644 nan 8.250 nan 0.000 0.452 167 S N -0.432 115.237 115.700 -0.052 0.000 2.615 167 S HA 0.538 5.008 4.470 0.002 0.000 0.269 167 S C -1.085 173.389 174.600 -0.209 0.000 1.161 167 S CA -1.022 57.140 58.200 -0.064 0.000 0.817 167 S CB 0.271 63.553 63.200 0.136 0.000 1.131 167 S HN 0.401 nan 8.310 nan 0.000 0.467 168 F N 1.719 121.725 119.950 0.094 0.000 2.427 168 F HA 0.594 5.122 4.527 0.002 0.000 0.352 168 F C 1.427 177.280 175.800 0.088 0.000 1.100 168 F CA 0.502 58.534 58.000 0.053 0.000 1.191 168 F CB 0.645 39.663 39.000 0.030 0.000 1.128 168 F HN 0.946 nan 8.300 nan 0.000 0.533 169 G N 1.112 110.054 108.800 0.236 0.000 2.562 169 G HA2 0.295 4.256 3.960 0.002 0.000 0.275 169 G HA3 0.295 4.256 3.960 0.002 0.000 0.275 169 G C -1.633 173.394 174.900 0.211 0.000 1.196 169 G CA -0.296 44.918 45.100 0.190 0.000 0.908 169 G HN 0.696 nan 8.290 nan 0.000 0.524 170 H N -1.097 118.029 119.070 0.094 0.000 2.529 170 H HA 0.386 4.943 4.556 0.002 0.000 0.348 170 H C 1.182 176.541 175.328 0.052 0.000 1.152 170 H CA -0.447 55.644 56.048 0.072 0.000 1.202 170 H CB 1.756 31.560 29.762 0.071 0.000 1.562 170 H HN 0.470 nan 8.280 nan 0.000 0.515 171 E N 2.188 122.114 120.200 -0.457 0.000 2.070 171 E HA -0.170 4.181 4.350 0.002 0.000 0.197 171 E C 1.446 178.019 176.600 -0.044 0.000 1.004 171 E CA 1.868 58.131 56.400 -0.229 0.000 0.805 171 E CB -0.005 29.521 29.700 -0.291 0.000 0.744 171 E HN 0.337 nan 8.360 nan 0.000 0.451 172 V N -0.779 119.191 119.914 0.095 0.000 3.473 172 V HA 0.228 4.349 4.120 0.002 0.000 0.253 172 V C -0.016 176.199 176.094 0.203 0.000 1.340 172 V CA -0.117 62.281 62.300 0.163 0.000 1.103 172 V CB 0.283 32.187 31.823 0.135 0.000 0.881 172 V HN 0.040 nan 8.190 nan 0.000 0.451 173 L N 2.414 123.848 121.223 0.352 0.000 2.326 173 L HA 0.467 4.808 4.340 0.002 0.000 0.278 173 L C -0.142 176.777 176.870 0.083 0.000 1.092 173 L CA -0.202 54.676 54.840 0.063 0.000 0.810 173 L CB 0.640 42.561 42.059 -0.230 0.000 1.153 173 L HN 0.201 nan 8.230 nan 0.000 0.439 174 N N 4.529 123.248 118.700 0.032 0.000 2.918 174 N HA 0.189 4.930 4.740 0.002 0.000 0.247 174 N C 1.067 176.619 175.510 0.070 0.000 1.117 174 N CA -0.130 52.968 53.050 0.080 0.000 1.005 174 N CB 1.121 39.669 38.487 0.101 0.000 1.297 174 N HN 0.602 nan 8.380 nan 0.000 0.513 175 L N 0.118 121.394 121.223 0.088 0.000 2.129 175 L HA -0.196 4.145 4.340 0.002 0.000 0.212 175 L C 2.223 179.198 176.870 0.175 0.000 1.087 175 L CA 1.420 56.337 54.840 0.128 0.000 0.757 175 L CB -0.720 41.447 42.059 0.179 0.000 0.896 175 L HN 0.433 nan 8.230 nan 0.000 0.434 176 T N -3.781 110.871 114.554 0.163 0.000 3.129 176 T HA 0.055 4.406 4.350 0.002 0.000 0.251 176 T C 1.422 176.233 174.700 0.185 0.000 1.117 176 T CA 0.019 62.220 62.100 0.169 0.000 1.034 176 T CB 0.059 69.011 68.868 0.141 0.000 0.968 176 T HN 0.324 nan 8.240 nan 0.000 0.526 177 R N 1.062 121.701 120.500 0.232 0.000 2.616 177 R HA 0.243 4.584 4.340 0.002 0.000 0.427 177 R C 0.357 176.957 176.300 0.501 0.000 1.030 177 R CA 0.020 56.355 56.100 0.393 0.000 1.133 177 R CB 0.313 30.823 30.300 0.350 0.000 1.444 177 R HN 0.412 nan 8.270 nan 0.000 0.578 178 N N -0.856 118.030 118.700 0.311 0.000 2.241 178 N HA 0.067 4.808 4.740 0.002 0.000 0.238 178 N C 0.899 176.545 175.510 0.226 0.000 1.244 178 N CA 0.465 53.629 53.050 0.190 0.000 0.880 178 N CB 1.112 39.540 38.487 -0.098 0.000 1.179 178 N HN 0.166 nan 8.380 nan 0.000 0.513 179 G N 0.271 109.275 108.800 0.339 0.000 2.234 179 G HA2 -0.409 3.552 3.960 0.002 0.000 0.260 179 G HA3 -0.409 3.552 3.960 0.002 0.000 0.260 179 G C 0.571 175.639 174.900 0.280 0.000 0.987 179 G CA 0.623 45.915 45.100 0.320 0.000 0.625 179 G HN 0.294 nan 8.290 nan 0.000 0.532 180 Y N 0.926 121.255 120.300 0.048 0.000 2.133 180 Y HA 0.342 4.893 4.550 0.002 0.000 0.287 180 Y C 2.272 178.268 175.900 0.160 0.000 1.134 180 Y CA 1.806 59.965 58.100 0.097 0.000 1.133 180 Y CB -0.750 37.788 38.460 0.131 0.000 0.987 180 Y HN 1.468 nan 8.280 nan 0.000 0.502 181 G N -0.505 108.491 108.800 0.326 0.000 2.730 181 G HA2 0.142 4.103 3.960 0.002 0.000 0.686 181 G HA3 0.142 4.103 3.960 0.002 0.000 0.686 181 G C -0.583 174.455 174.900 0.230 0.000 1.343 181 G CA -0.363 44.872 45.100 0.225 0.000 0.826 181 G HN 0.816 nan 8.290 nan 0.000 0.582 182 S N -1.294 114.523 115.700 0.196 0.000 2.570 182 S HA 0.788 5.258 4.470 0.002 0.000 0.270 182 S C -0.254 174.460 174.600 0.190 0.000 1.149 182 S CA 0.012 58.336 58.200 0.206 0.000 0.837 182 S CB 1.725 65.057 63.200 0.221 0.000 1.124 182 S HN 1.582 nan 8.310 nan 0.000 0.465 183 T N 3.278 117.958 114.554 0.211 0.000 2.871 183 T HA 0.180 4.531 4.350 0.002 0.000 0.296 183 T C -0.311 174.505 174.700 0.192 0.000 0.998 183 T CA 0.124 62.330 62.100 0.175 0.000 1.162 183 T CB -0.018 68.968 68.868 0.197 0.000 0.947 183 T HN 0.458 nan 8.240 nan 0.000 0.536 184 Q N 2.368 122.221 119.800 0.089 0.000 2.241 184 Q HA 0.320 4.661 4.340 0.002 0.000 0.254 184 Q C -1.045 174.949 176.000 -0.009 0.000 0.917 184 Q CA -0.311 55.558 55.803 0.110 0.000 0.919 184 Q CB 1.311 30.110 28.738 0.102 0.000 1.237 184 Q HN 0.640 nan 8.270 nan 0.000 0.434 185 Y N 1.818 122.157 120.300 0.065 0.000 2.356 185 Y HA 0.411 4.962 4.550 0.002 0.000 0.334 185 Y C 0.200 176.157 175.900 0.095 0.000 0.958 185 Y CA -0.463 57.685 58.100 0.081 0.000 1.196 185 Y CB 1.034 39.510 38.460 0.026 0.000 1.137 185 Y HN 0.422 nan 8.280 nan 0.000 0.485 186 I N 4.999 125.698 120.570 0.214 0.000 2.307 186 I HA 0.342 4.513 4.170 0.002 0.000 0.289 186 I C 0.012 176.284 176.117 0.259 0.000 1.021 186 I CA -0.634 60.789 61.300 0.205 0.000 1.224 186 I CB 0.695 38.773 38.000 0.130 0.000 1.376 186 I HN 0.447 nan 8.210 nan 0.000 0.470 187 R N 6.045 126.705 120.500 0.266 0.000 2.316 187 R HA 0.451 4.792 4.340 0.002 0.000 0.314 187 R C -1.026 175.445 176.300 0.284 0.000 1.069 187 R CA 0.093 56.361 56.100 0.280 0.000 0.959 187 R CB 0.589 31.046 30.300 0.262 0.000 0.987 187 R HN 0.443 nan 8.270 nan 0.000 0.446 188 F N 0.732 120.677 119.950 -0.007 0.000 2.703 188 F HA 0.329 4.856 4.527 0.001 0.000 0.308 188 F C -1.393 174.288 175.800 -0.199 0.000 1.126 188 F CA -0.576 57.134 58.000 -0.483 0.000 0.959 188 F CB 2.113 40.890 39.000 -0.372 0.000 1.297 188 F HN 0.361 nan 8.300 nan 0.000 0.441 189 S N 4.955 119.678 115.700 -1.627 0.000 2.614 189 S HA 0.571 5.042 4.470 0.002 0.000 0.288 189 S C -2.596 171.357 174.600 -1.079 0.000 1.137 189 S CA -1.341 56.461 58.200 -0.663 0.000 0.992 189 S CB 2.164 65.458 63.200 0.157 0.000 1.026 189 S HN 0.508 nan 8.310 nan 0.000 0.486 190 P HA 0.251 nan 4.420 nan 0.000 0.261 190 P C -0.131 177.038 177.300 -0.219 0.000 1.268 190 P CA 0.143 63.027 63.100 -0.361 0.000 0.833 190 P CB 0.206 31.757 31.700 -0.249 0.000 1.231 191 D N -0.581 119.731 120.400 -0.147 0.000 2.339 191 D HA 0.152 4.793 4.640 0.002 0.000 0.217 191 D C 0.136 176.036 176.300 -0.667 0.000 1.050 191 D CA 0.572 54.387 54.000 -0.307 0.000 0.856 191 D CB 0.110 40.774 40.800 -0.226 0.000 0.922 191 D HN 0.211 nan 8.370 nan 0.000 0.518 192 F N -0.792 119.056 119.950 -0.171 0.000 2.626 192 F HA 0.424 4.952 4.527 0.002 0.000 0.311 192 F C 0.286 175.941 175.800 -0.242 0.000 1.088 192 F CA -0.812 57.061 58.000 -0.212 0.000 0.949 192 F CB 2.375 41.188 39.000 -0.312 0.000 1.322 192 F HN -0.455 nan 8.300 nan 0.000 0.461 193 T N 0.645 115.145 114.554 -0.089 0.000 2.792 193 T HA 0.700 5.051 4.350 0.002 0.000 0.303 193 T C -1.741 172.734 174.700 -0.375 0.000 1.310 193 T CA -0.604 61.332 62.100 -0.274 0.000 1.007 193 T CB 0.795 69.763 68.868 0.168 0.000 1.335 193 T HN 0.280 nan 8.240 nan 0.000 0.504 194 F N 0.496 120.591 119.950 0.242 0.000 2.470 194 F HA 0.731 5.259 4.527 0.002 0.000 0.329 194 F C 1.099 177.075 175.800 0.293 0.000 1.072 194 F CA -0.779 57.323 58.000 0.169 0.000 0.989 194 F CB 1.347 40.381 39.000 0.057 0.000 1.193 194 F HN 0.660 nan 8.300 nan 0.000 0.481 195 G N 0.546 109.605 108.800 0.431 0.000 2.461 195 G HA2 0.706 4.667 3.960 0.002 0.000 0.329 195 G HA3 0.706 4.667 3.960 0.002 0.000 0.329 195 G C -1.717 173.396 174.900 0.354 0.000 1.170 195 G CA -0.642 44.685 45.100 0.379 0.000 0.935 195 G HN 0.625 nan 8.290 nan 0.000 0.492 196 F N -2.007 118.033 119.950 0.151 0.000 2.686 196 F HA 0.691 5.219 4.527 0.001 0.000 0.311 196 F C -0.810 175.080 175.800 0.150 0.000 1.128 196 F CA -1.530 56.535 58.000 0.108 0.000 0.946 196 F CB 1.382 40.429 39.000 0.079 0.000 1.336 196 F HN 0.413 nan 8.300 nan 0.000 0.457 197 E N 1.010 121.337 120.200 0.213 0.000 2.156 197 E HA 0.403 4.754 4.350 0.002 0.000 0.279 197 E C -1.331 175.424 176.600 0.260 0.000 0.965 197 E CA -0.807 55.685 56.400 0.153 0.000 0.789 197 E CB 2.046 31.821 29.700 0.125 0.000 1.098 197 E HN 0.571 nan 8.360 nan 0.000 0.397 198 E N 1.085 121.434 120.200 0.249 0.000 2.207 198 E HA 0.186 4.537 4.350 0.002 0.000 0.270 198 E C -0.918 175.771 176.600 0.149 0.000 0.927 198 E CA -0.763 55.749 56.400 0.185 0.000 0.799 198 E CB 1.242 30.924 29.700 -0.030 0.000 1.172 198 E HN 0.330 nan 8.360 nan 0.000 0.404 199 S N 4.123 119.885 115.700 0.103 0.000 3.266 199 S HA 0.126 4.596 4.470 0.002 0.000 0.209 199 S C 0.773 175.417 174.600 0.073 0.000 1.409 199 S CA -0.519 57.734 58.200 0.088 0.000 1.179 199 S CB -0.173 63.069 63.200 0.070 0.000 1.218 199 S HN 0.566 nan 8.310 nan 0.000 0.514 200 L N 1.162 122.437 121.223 0.086 0.000 2.622 200 L HA 0.260 4.601 4.340 0.002 0.000 0.233 200 L C 0.246 177.174 176.870 0.096 0.000 1.156 200 L CA 1.029 55.919 54.840 0.084 0.000 0.866 200 L CB -0.248 41.870 42.059 0.099 0.000 0.980 200 L HN 0.349 nan 8.230 nan 0.000 0.448 201 E N -0.336 119.917 120.200 0.088 0.000 2.561 201 E HA 0.276 4.627 4.350 0.002 0.000 0.225 201 E C 0.603 177.236 176.600 0.055 0.000 1.035 201 E CA -0.108 56.336 56.400 0.072 0.000 0.904 201 E CB 0.598 30.341 29.700 0.072 0.000 1.291 201 E HN 0.032 nan 8.360 nan 0.000 0.444 202 V N 1.183 121.126 119.914 0.049 0.000 2.199 202 V HA -0.418 3.703 4.120 0.002 0.000 0.113 202 V C 1.259 177.376 176.094 0.037 0.000 0.603 202 V CA 1.592 63.915 62.300 0.039 0.000 1.413 202 V CB -1.441 30.402 31.823 0.033 0.000 1.568 202 V HN 0.823 nan 8.190 nan 0.000 0.958 203 D N 0.215 120.641 120.400 0.043 0.000 2.304 203 D HA -0.238 4.403 4.640 0.002 0.000 0.162 203 D C 0.556 176.878 176.300 0.038 0.000 1.458 203 D CA 2.571 56.595 54.000 0.040 0.000 1.334 203 D CB -1.044 39.776 40.800 0.032 0.000 1.250 203 D HN 1.285 nan 8.370 nan 0.000 0.458 204 T N 0.749 115.323 114.554 0.034 0.000 2.874 204 T HA 0.545 4.896 4.350 0.002 0.000 0.321 204 T C -0.198 174.521 174.700 0.031 0.000 1.075 204 T CA -0.840 61.279 62.100 0.030 0.000 0.966 204 T CB 0.923 69.806 68.868 0.025 0.000 1.001 204 T HN 0.305 nan 8.240 nan 0.000 0.476 205 N N 2.863 121.583 118.700 0.033 0.000 2.392 205 N HA 0.308 5.049 4.740 0.002 0.000 0.283 205 N C -2.786 172.740 175.510 0.027 0.000 1.003 205 N CA -2.106 50.963 53.050 0.032 0.000 0.892 205 N CB 1.989 40.499 38.487 0.040 0.000 1.193 205 N HN 0.339 nan 8.380 nan 0.000 0.487 206 P HA 0.093 nan 4.420 nan 0.000 0.241 206 P C -0.167 177.144 177.300 0.018 0.000 1.760 206 P CA -0.345 62.767 63.100 0.019 0.000 1.081 206 P CB -0.108 31.601 31.700 0.016 0.000 1.975 207 L N 1.755 122.989 121.223 0.019 0.000 3.790 207 L HA -0.189 4.152 4.340 0.002 0.000 0.602 207 L C 0.104 176.984 176.870 0.017 0.000 1.172 207 L CA 1.225 56.075 54.840 0.018 0.000 0.901 207 L CB -1.683 40.385 42.059 0.014 0.000 1.342 207 L HN 0.372 nan 8.230 nan 0.000 0.820 208 L N -1.691 119.544 121.223 0.020 0.000 2.350 208 L HA 0.808 5.149 4.340 0.002 0.000 0.260 208 L C 0.951 177.832 176.870 0.018 0.000 1.015 208 L CA -0.344 54.506 54.840 0.018 0.000 0.821 208 L CB 1.059 43.129 42.059 0.019 0.000 1.370 208 L HN 0.308 nan 8.230 nan 0.000 0.416 209 G N 1.407 110.213 108.800 0.011 0.000 2.298 209 G HA2 0.316 4.277 3.960 0.002 0.000 0.284 209 G HA3 0.316 4.277 3.960 0.002 0.000 0.284 209 G C 0.603 175.509 174.900 0.009 0.000 1.013 209 G CA 0.409 45.512 45.100 0.005 0.000 1.365 209 G HN 1.085 nan 8.290 nan 0.000 0.415 210 A N 2.725 125.559 122.820 0.024 0.000 2.498 210 A HA 0.617 4.938 4.320 0.002 0.000 0.239 210 A C 1.293 178.887 177.584 0.016 0.000 1.068 210 A CA 0.300 52.365 52.037 0.047 0.000 0.766 210 A CB 0.394 19.436 19.000 0.070 0.000 1.003 210 A HN 1.341 nan 8.150 nan 0.000 0.497 211 G N 1.380 110.207 108.800 0.045 0.000 2.484 211 G HA2 0.402 4.363 3.960 0.002 0.000 0.235 211 G HA3 0.402 4.363 3.960 0.002 0.000 0.235 211 G C -0.169 174.588 174.900 -0.238 0.000 1.282 211 G CA -0.384 44.634 45.100 -0.136 0.000 0.857 211 G HN 0.579 nan 8.290 nan 0.000 0.571 212 K N 2.159 122.272 120.400 -0.479 0.000 2.354 212 K HA 0.287 4.608 4.320 0.002 0.000 0.257 212 K C -0.788 175.386 176.600 -0.710 0.000 1.062 212 K CA -0.245 55.804 56.287 -0.398 0.000 0.971 212 K CB 0.774 33.136 32.500 -0.230 0.000 1.305 212 K HN 0.321 nan 8.250 nan 0.000 0.449 213 F N 0.692 120.283 119.950 -0.599 0.000 2.403 213 F HA 0.536 5.064 4.527 0.001 0.000 0.326 213 F C 0.878 176.179 175.800 -0.832 0.000 1.081 213 F CA -0.902 56.609 58.000 -0.815 0.000 1.041 213 F CB 1.139 39.522 39.000 -1.029 0.000 1.234 213 F HN 0.368 nan 8.300 nan 0.000 0.503 214 A N 0.782 123.321 122.820 -0.469 0.000 2.337 214 A HA 0.635 4.955 4.320 0.002 0.000 0.329 214 A C -0.467 177.287 177.584 0.284 0.000 1.146 214 A CA -0.619 51.264 52.037 -0.257 0.000 0.800 214 A CB 0.522 18.947 19.000 -0.958 0.000 1.220 214 A HN 0.677 nan 8.150 nan 0.000 0.472 215 T N 1.799 116.660 114.554 0.511 0.000 2.901 215 T HA 0.138 4.489 4.350 0.002 0.000 0.301 215 T C -0.006 174.986 174.700 0.486 0.000 1.012 215 T CA 0.241 62.667 62.100 0.544 0.000 1.135 215 T CB 0.365 69.531 68.868 0.496 0.000 0.936 215 T HN 0.646 nan 8.240 nan 0.000 0.539 216 D N 3.410 124.070 120.400 0.432 0.000 2.343 216 D HA 0.123 4.764 4.640 0.002 0.000 0.255 216 D C -1.546 174.936 176.300 0.303 0.000 1.187 216 D CA -2.213 52.046 54.000 0.430 0.000 0.875 216 D CB 1.570 42.520 40.800 0.249 0.000 1.136 216 D HN 0.125 nan 8.370 nan 0.000 0.469 217 P HA -0.125 nan 4.420 nan 0.000 0.218 217 P C 0.904 178.278 177.300 0.123 0.000 1.146 217 P CA 1.235 64.484 63.100 0.249 0.000 0.813 217 P CB 0.203 31.985 31.700 0.136 0.000 0.778 218 A N -0.763 122.040 122.820 -0.028 0.000 1.972 218 A HA -0.136 4.185 4.320 0.002 0.000 0.219 218 A C 2.271 179.759 177.584 -0.161 0.000 1.169 218 A CA 1.564 53.471 52.037 -0.217 0.000 0.635 218 A CB -1.585 17.113 19.000 -0.504 0.000 0.810 218 A HN 0.057 nan 8.150 nan 0.000 0.446 219 V N -0.412 119.481 119.914 -0.035 0.000 2.358 219 V HA -0.191 3.930 4.120 0.002 0.000 0.246 219 V C 2.722 178.889 176.094 0.122 0.000 1.047 219 V CA 2.379 64.754 62.300 0.124 0.000 1.035 219 V CB -1.176 30.759 31.823 0.188 0.000 0.658 219 V HN 0.596 nan 8.190 nan 0.000 0.452 220 T N 0.622 115.293 114.554 0.196 0.000 2.708 220 T HA -0.185 4.166 4.350 0.002 0.000 0.266 220 T C 1.894 176.679 174.700 0.142 0.000 1.037 220 T CA 1.820 64.105 62.100 0.309 0.000 1.146 220 T CB -0.332 68.899 68.868 0.606 0.000 0.865 220 T HN 0.287 nan 8.240 nan 0.000 0.435 221 L N 1.460 122.585 121.223 -0.164 0.000 2.056 221 L HA 0.149 4.490 4.340 0.002 0.000 0.207 221 L C 2.629 179.241 176.870 -0.429 0.000 1.078 221 L CA 1.799 56.274 54.840 -0.609 0.000 0.749 221 L CB -1.093 40.374 42.059 -0.985 0.000 0.901 221 L HN 0.221 nan 8.230 nan 0.000 0.433 222 A N -1.292 121.284 122.820 -0.405 0.000 1.940 222 A HA -0.331 3.990 4.320 0.002 0.000 0.219 222 A C 2.255 179.619 177.584 -0.368 0.000 1.176 222 A CA 1.907 53.583 52.037 -0.603 0.000 0.631 222 A CB -1.127 17.239 19.000 -1.057 0.000 0.814 222 A HN 0.754 nan 8.150 nan 0.000 0.446 223 H N -0.162 118.778 119.070 -0.216 0.000 2.289 223 H HA -0.140 4.417 4.556 0.002 0.000 0.296 223 H C 1.955 177.212 175.328 -0.119 0.000 1.091 223 H CA 2.111 58.103 56.048 -0.094 0.000 1.274 223 H CB 0.071 29.878 29.762 0.074 0.000 1.364 223 H HN 0.406 nan 8.280 nan 0.000 0.490 224 E N 0.435 120.686 120.200 0.084 0.000 2.150 224 E HA -0.114 4.237 4.350 0.002 0.000 0.193 224 E C 2.556 179.123 176.600 -0.055 0.000 0.985 224 E CA 0.802 57.266 56.400 0.106 0.000 0.814 224 E CB -0.188 29.593 29.700 0.135 0.000 0.752 224 E HN 0.572 nan 8.360 nan 0.000 0.466 225 L N 0.576 121.689 121.223 -0.183 0.000 2.201 225 L HA -0.143 4.198 4.340 0.002 0.000 0.212 225 L C 2.312 179.058 176.870 -0.207 0.000 1.105 225 L CA 0.455 55.183 54.840 -0.185 0.000 0.775 225 L CB -0.330 41.569 42.059 -0.267 0.000 0.913 225 L HN 0.109 nan 8.230 nan 0.000 0.440 226 I N -0.752 119.637 120.570 -0.302 0.000 2.202 226 I HA -0.253 3.918 4.170 0.002 0.000 0.242 226 I C 2.662 178.421 176.117 -0.596 0.000 1.091 226 I CA 1.502 62.555 61.300 -0.412 0.000 1.368 226 I CB -1.342 36.401 38.000 -0.429 0.000 1.058 226 I HN 0.319 nan 8.210 nan 0.000 0.410 227 H N 1.073 119.907 119.070 -0.392 0.000 2.352 227 H HA -0.058 4.499 4.556 0.001 0.000 0.299 227 H C 2.289 177.538 175.328 -0.133 0.000 1.097 227 H CA 1.622 57.515 56.048 -0.258 0.000 1.311 227 H CB -0.294 29.426 29.762 -0.071 0.000 1.377 227 H HN 0.294 nan 8.280 nan 0.000 0.504 228 A N 0.744 123.590 122.820 0.043 0.000 1.917 228 A HA -0.160 4.160 4.320 0.002 0.000 0.219 228 A C 2.865 180.502 177.584 0.089 0.000 1.182 228 A CA 1.882 53.960 52.037 0.069 0.000 0.633 228 A CB -1.222 17.805 19.000 0.045 0.000 0.819 228 A HN 0.491 nan 8.150 nan 0.000 0.448 229 G N -1.123 107.691 108.800 0.023 0.000 2.421 229 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 229 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 229 G C 1.366 176.431 174.900 0.274 0.000 1.171 229 G CA 1.177 46.363 45.100 0.143 0.000 0.775 229 G HN 0.804 nan 8.290 nan 0.000 0.543 230 H N 0.064 119.211 119.070 0.129 0.000 2.352 230 H HA -0.001 4.556 4.556 0.002 0.000 0.299 230 H C 2.972 178.379 175.328 0.131 0.000 1.097 230 H CA 0.998 57.095 56.048 0.081 0.000 1.311 230 H CB 0.087 29.866 29.762 0.028 0.000 1.377 230 H HN 0.234 nan 8.280 nan 0.000 0.504 231 R N 0.408 121.065 120.500 0.263 0.000 2.115 231 R HA -0.046 4.295 4.340 0.002 0.000 0.226 231 R C 2.230 178.651 176.300 0.202 0.000 1.100 231 R CA 0.671 56.892 56.100 0.203 0.000 0.980 231 R CB -0.031 30.367 30.300 0.163 0.000 0.875 231 R HN 0.297 nan 8.270 nan 0.000 0.445 232 L N -0.776 120.578 121.223 0.218 0.000 2.217 232 L HA -0.118 4.223 4.340 0.002 0.000 0.211 232 L C 1.015 177.904 176.870 0.031 0.000 1.107 232 L CA 0.990 55.909 54.840 0.131 0.000 0.783 232 L CB 0.016 42.142 42.059 0.112 0.000 0.919 232 L HN 0.194 nan 8.230 nan 0.000 0.442 233 Y N -0.285 120.105 120.300 0.151 0.000 2.532 233 Y HA 0.269 4.820 4.550 0.002 0.000 0.283 233 Y C 1.608 177.650 175.900 0.237 0.000 1.181 233 Y CA -0.044 58.170 58.100 0.190 0.000 1.256 233 Y CB -0.083 38.515 38.460 0.229 0.000 1.112 233 Y HN 0.169 nan 8.280 nan 0.000 0.521 234 G N 2.076 111.041 108.800 0.275 0.000 2.341 234 G HA2 -0.309 3.651 3.960 0.002 0.000 0.292 234 G HA3 -0.309 3.651 3.960 0.002 0.000 0.292 234 G C 0.594 175.527 174.900 0.056 0.000 1.021 234 G CA 0.986 46.220 45.100 0.224 0.000 0.905 234 G HN 0.708 nan 8.290 nan 0.000 0.508 235 I N -3.428 117.073 120.570 -0.115 0.000 3.833 235 I HA 0.748 4.919 4.170 0.002 0.000 0.328 235 I C 0.953 176.798 176.117 -0.453 0.000 1.554 235 I CA -0.283 60.548 61.300 -0.782 0.000 1.116 235 I CB 0.347 38.017 38.000 -0.550 0.000 1.182 235 I HN 0.291 nan 8.210 nan 0.000 0.459 236 A N 1.970 124.722 122.820 -0.113 0.000 2.366 236 A HA 0.588 4.909 4.320 0.002 0.000 0.249 236 A C 0.069 177.602 177.584 -0.084 0.000 1.084 236 A CA -0.057 51.951 52.037 -0.048 0.000 0.794 236 A CB 0.397 19.439 19.000 0.070 0.000 1.034 236 A HN 0.358 nan 8.150 nan 0.000 0.491 237 I N 2.327 122.763 120.570 -0.224 0.000 2.336 237 I HA 0.129 4.300 4.170 0.002 0.000 0.292 237 I C 0.552 176.566 176.117 -0.171 0.000 0.991 237 I CA -0.684 60.380 61.300 -0.392 0.000 1.227 237 I CB 0.801 38.301 38.000 -0.832 0.000 1.366 237 I HN 0.733 nan 8.210 nan 0.000 0.466 238 N N 9.459 128.105 118.700 -0.089 0.000 2.292 238 N HA -0.046 4.694 4.740 0.002 0.000 0.258 238 N C -1.456 174.041 175.510 -0.023 0.000 1.261 238 N CA -0.603 52.441 53.050 -0.011 0.000 0.845 238 N CB 1.125 39.631 38.487 0.032 0.000 1.064 238 N HN 0.375 nan 8.380 nan 0.000 0.471 239 P HA -0.164 nan 4.420 nan 0.000 0.223 239 P C 0.795 178.091 177.300 -0.006 0.000 1.144 239 P CA 1.000 64.097 63.100 -0.006 0.000 0.783 239 P CB 0.041 31.739 31.700 -0.003 0.000 0.771 240 N N -0.141 118.557 118.700 -0.002 0.000 2.459 240 N HA -0.093 4.648 4.740 0.002 0.000 0.181 240 N C 0.516 176.011 175.510 -0.026 0.000 1.046 240 N CA 0.468 53.514 53.050 -0.008 0.000 0.904 240 N CB -0.351 38.138 38.487 0.003 0.000 0.964 240 N HN -0.031 nan 8.380 nan 0.000 0.444 241 R N 1.774 122.262 120.500 -0.020 0.000 2.210 241 R HA 0.240 4.581 4.340 0.002 0.000 0.338 241 R C -0.006 176.199 176.300 -0.158 0.000 1.062 241 R CA -0.348 55.719 56.100 -0.054 0.000 0.902 241 R CB 0.847 31.193 30.300 0.077 0.000 1.050 241 R HN 0.167 nan 8.270 nan 0.000 0.461 242 V N 0.097 119.819 119.914 -0.321 0.000 3.158 242 V HA 0.777 4.898 4.120 0.002 0.000 0.311 242 V C -0.830 174.870 176.094 -0.657 0.000 1.181 242 V CA -1.039 61.054 62.300 -0.344 0.000 1.054 242 V CB 2.367 34.111 31.823 -0.131 0.000 1.085 242 V HN 0.383 nan 8.190 nan 0.000 0.446 243 F N -0.446 119.506 119.950 0.003 0.000 2.601 243 F HA 0.658 5.185 4.527 0.001 0.000 0.309 243 F C 0.117 175.881 175.800 -0.060 0.000 1.089 243 F CA -0.925 57.062 58.000 -0.022 0.000 0.940 243 F CB 2.248 41.231 39.000 -0.029 0.000 1.273 243 F HN 0.465 nan 8.300 nan 0.000 0.450 244 K N 1.063 121.539 120.400 0.128 0.000 2.237 244 K HA 0.488 4.808 4.320 0.002 0.000 0.270 244 K C 0.462 176.907 176.600 -0.258 0.000 1.015 244 K CA -0.254 56.012 56.287 -0.035 0.000 0.949 244 K CB 1.631 34.120 32.500 -0.018 0.000 0.976 244 K HN 0.566 nan 8.250 nan 0.000 0.472 245 V N -1.347 118.313 119.914 -0.424 0.000 3.473 245 V HA -0.005 4.116 4.120 0.002 0.000 0.253 245 V C 1.308 177.041 176.094 -0.600 0.000 1.340 245 V CA 0.254 61.929 62.300 -1.040 0.000 1.103 245 V CB -0.496 30.868 31.823 -0.765 0.000 0.881 245 V HN 0.828 nan 8.190 nan 0.000 0.451 246 N N 0.918 119.470 118.700 -0.247 0.000 2.050 246 N HA -0.050 4.690 4.740 0.002 0.000 0.178 246 N C 1.057 176.521 175.510 -0.077 0.000 1.104 246 N CA 2.411 55.396 53.050 -0.108 0.000 0.943 246 N CB 0.391 38.839 38.487 -0.065 0.000 1.030 246 N HN 0.521 nan 8.380 nan 0.000 0.437 247 T N -1.888 112.632 114.554 -0.056 0.000 3.553 247 T HA 0.199 4.550 4.350 0.002 0.000 0.144 247 T C -0.765 173.912 174.700 -0.039 0.000 0.676 247 T CA -0.447 61.635 62.100 -0.030 0.000 0.824 247 T CB -0.204 68.653 68.868 -0.018 0.000 0.880 247 T HN 0.365 nan 8.240 nan 0.000 0.260 248 N N -0.457 118.206 118.700 -0.063 0.000 3.283 248 N HA 0.895 5.636 4.740 0.002 0.000 0.338 248 N C -0.001 175.425 175.510 -0.141 0.000 1.517 248 N CA -0.077 52.923 53.050 -0.082 0.000 0.733 248 N CB 1.797 40.234 38.487 -0.083 0.000 1.797 248 N HN 0.611 nan 8.380 nan 0.000 0.637 249 A N -1.596 121.096 122.820 -0.213 0.000 2.643 249 A HA 0.328 4.649 4.320 0.002 0.000 0.134 249 A C -0.859 176.316 177.584 -0.681 0.000 1.483 249 A CA 0.132 51.931 52.037 -0.397 0.000 2.373 249 A CB -0.562 18.340 19.000 -0.162 0.000 2.418 249 A HN 0.534 nan 8.150 nan 0.000 1.040 250 Y N -2.418 117.941 120.300 0.099 0.000 3.341 250 Y HA 0.490 5.041 4.550 0.001 0.000 0.179 250 Y C -0.047 176.077 175.900 0.373 0.000 0.929 250 Y CA 0.235 58.473 58.100 0.229 0.000 1.758 250 Y CB 0.635 39.285 38.460 0.317 0.000 1.446 250 Y HN 0.949 nan 8.280 nan 0.000 0.337 251 Y N -2.269 118.136 120.300 0.175 0.000 2.810 251 Y HA 0.479 5.030 4.550 0.002 0.000 0.355 251 Y C -0.178 175.763 175.900 0.069 0.000 1.211 251 Y CA -2.140 56.016 58.100 0.093 0.000 1.112 251 Y CB 0.432 38.941 38.460 0.081 0.000 1.383 251 Y HN 0.254 nan 8.280 nan 0.000 0.458 252 E N 1.821 122.050 120.200 0.047 0.000 3.181 252 E HA -0.227 4.123 4.350 0.002 0.000 0.293 252 E C -0.320 176.254 176.600 -0.044 0.000 0.936 252 E CA 0.816 57.187 56.400 -0.048 0.000 0.975 252 E CB -1.254 28.321 29.700 -0.207 0.000 1.496 252 E HN 0.821 nan 8.360 nan 0.000 0.429 253 M N -1.680 117.916 119.600 -0.007 0.000 2.808 253 M HA -0.226 4.255 4.480 0.002 0.000 0.212 253 M C 1.197 177.484 176.300 -0.023 0.000 0.518 253 M CA 1.024 56.320 55.300 -0.007 0.000 0.702 253 M CB -2.015 30.581 32.600 -0.007 0.000 2.583 253 M HN 0.331 nan 8.290 nan 0.000 0.608 254 S N -1.025 114.656 115.700 -0.033 0.000 2.547 254 S HA 0.135 4.606 4.470 0.002 0.000 0.235 254 S C 1.194 175.783 174.600 -0.018 0.000 0.980 254 S CA 0.420 58.602 58.200 -0.030 0.000 0.941 254 S CB -0.356 62.833 63.200 -0.018 0.000 0.763 254 S HN 0.736 nan 8.310 nan 0.000 0.532 255 G N 1.260 110.049 108.800 -0.019 0.000 2.554 255 G HA2 0.423 4.384 3.960 0.002 0.000 0.238 255 G HA3 0.423 4.384 3.960 0.002 0.000 0.238 255 G C -0.306 174.584 174.900 -0.016 0.000 1.259 255 G CA -0.742 44.343 45.100 -0.026 0.000 0.843 255 G HN 0.472 nan 8.290 nan 0.000 0.582 256 L N 1.784 122.998 121.223 -0.014 0.000 2.456 256 L HA 0.173 4.514 4.340 0.002 0.000 0.277 256 L C 0.637 177.499 176.870 -0.013 0.000 1.124 256 L CA 0.257 55.104 54.840 0.012 0.000 0.880 256 L CB 0.176 42.272 42.059 0.061 0.000 1.192 256 L HN 0.550 nan 8.230 nan 0.000 0.463 257 E N 2.659 122.861 120.200 0.004 0.000 2.202 257 E HA 0.643 4.994 4.350 0.002 0.000 0.272 257 E C -1.102 175.508 176.600 0.017 0.000 0.951 257 E CA -0.711 55.689 56.400 0.001 0.000 0.813 257 E CB 2.836 32.533 29.700 -0.006 0.000 1.151 257 E HN 0.232 nan 8.360 nan 0.000 0.398 258 V N 1.733 121.659 119.914 0.019 0.000 2.841 258 V HA 0.206 4.327 4.120 0.002 0.000 0.310 258 V C -0.168 175.934 176.094 0.012 0.000 1.090 258 V CA -0.958 61.347 62.300 0.009 0.000 0.930 258 V CB 2.062 33.875 31.823 -0.017 0.000 1.014 258 V HN 0.848 nan 8.190 nan 0.000 0.425 259 S N 3.459 119.155 115.700 -0.007 0.000 2.572 259 S HA 0.197 4.668 4.470 0.002 0.000 0.279 259 S C 0.954 175.644 174.600 0.150 0.000 1.341 259 S CA -0.065 58.154 58.200 0.032 0.000 1.043 259 S CB 0.416 63.630 63.200 0.024 0.000 0.887 259 S HN 0.662 nan 8.310 nan 0.000 0.516 260 F N 2.262 122.209 119.950 -0.005 0.000 2.091 260 F HA -0.107 4.421 4.527 0.002 0.000 0.299 260 F C 2.317 178.163 175.800 0.077 0.000 1.103 260 F CA 2.209 60.291 58.000 0.136 0.000 1.228 260 F CB -1.113 37.923 39.000 0.061 0.000 0.984 260 F HN 0.890 nan 8.300 nan 0.000 0.477 261 E N 0.433 120.774 120.200 0.235 0.000 2.070 261 E HA -0.224 4.127 4.350 0.002 0.000 0.197 261 E C 2.067 178.825 176.600 0.263 0.000 1.004 261 E CA 2.023 58.518 56.400 0.158 0.000 0.805 261 E CB -0.372 29.387 29.700 0.098 0.000 0.744 261 E HN 0.415 nan 8.360 nan 0.000 0.451 262 E N 0.046 120.347 120.200 0.168 0.000 2.072 262 E HA -0.105 4.246 4.350 0.002 0.000 0.190 262 E C 2.374 178.960 176.600 -0.022 0.000 0.982 262 E CA 0.829 57.253 56.400 0.040 0.000 0.803 262 E CB -0.296 29.186 29.700 -0.363 0.000 0.755 262 E HN 0.379 nan 8.360 nan 0.000 0.453 263 L N 0.792 122.030 121.223 0.025 0.000 2.046 263 L HA -0.204 4.137 4.340 0.002 0.000 0.208 263 L C 2.651 179.657 176.870 0.228 0.000 1.077 263 L CA 1.774 56.693 54.840 0.131 0.000 0.747 263 L CB -0.470 41.696 42.059 0.179 0.000 0.896 263 L HN 0.119 nan 8.230 nan 0.000 0.432 264 R N -1.056 119.601 120.500 0.261 0.000 2.115 264 R HA -0.056 4.285 4.340 0.002 0.000 0.226 264 R C 1.938 178.350 176.300 0.187 0.000 1.100 264 R CA 1.508 57.744 56.100 0.226 0.000 0.980 264 R CB -1.178 29.276 30.300 0.257 0.000 0.875 264 R HN 0.053 nan 8.270 nan 0.000 0.445 265 T N 0.557 115.223 114.554 0.187 0.000 2.812 265 T HA -0.041 4.310 4.350 0.002 0.000 0.264 265 T C 1.102 175.882 174.700 0.134 0.000 1.042 265 T CA 1.173 63.303 62.100 0.051 0.000 1.140 265 T CB -0.271 68.427 68.868 -0.283 0.000 0.870 265 T HN 0.190 nan 8.240 nan 0.000 0.445 266 F N 1.618 121.650 119.950 0.137 0.000 2.128 266 F HA 0.267 4.795 4.527 0.002 0.000 0.295 266 F C 1.630 177.531 175.800 0.168 0.000 1.100 266 F CA 1.068 59.213 58.000 0.242 0.000 1.260 266 F CB -0.734 38.465 39.000 0.332 0.000 1.009 266 F HN 0.373 nan 8.300 nan 0.000 0.476 267 G N -0.262 108.670 108.800 0.220 0.000 2.645 267 G HA2 0.229 4.190 3.960 0.002 0.000 0.239 267 G HA3 0.229 4.190 3.960 0.002 0.000 0.239 267 G C 0.615 175.552 174.900 0.062 0.000 1.331 267 G CA 0.003 45.153 45.100 0.085 0.000 0.890 267 G HN 1.597 nan 8.290 nan 0.000 0.572 268 G N -1.537 107.269 108.800 0.010 0.000 2.569 268 G HA2 -0.063 3.898 3.960 0.002 0.000 0.259 268 G HA3 -0.063 3.898 3.960 0.002 0.000 0.259 268 G C 0.795 175.750 174.900 0.090 0.000 1.263 268 G CA 2.046 47.165 45.100 0.032 0.000 0.928 268 G HN 2.621 nan 8.290 nan 0.000 0.572 269 H N 0.439 119.537 119.070 0.046 0.000 2.267 269 H HA -0.137 4.420 4.556 0.001 0.000 0.291 269 H C 2.151 177.475 175.328 -0.007 0.000 1.094 269 H CA 2.941 59.002 56.048 0.022 0.000 1.227 269 H CB -0.271 29.536 29.762 0.075 0.000 1.351 269 H HN 0.469 nan 8.280 nan 0.000 0.483 270 D N -0.075 120.463 120.400 0.230 0.000 2.384 270 D HA -0.068 4.572 4.640 0.002 0.000 0.222 270 D C 1.936 178.290 176.300 0.090 0.000 0.976 270 D CA 0.914 55.068 54.000 0.257 0.000 0.915 270 D CB -0.497 40.620 40.800 0.527 0.000 0.896 270 D HN 0.622 nan 8.370 nan 0.000 0.523 271 A N 1.283 124.098 122.820 -0.008 0.000 2.015 271 A HA -0.178 4.143 4.320 0.002 0.000 0.219 271 A C 2.019 179.479 177.584 -0.207 0.000 1.163 271 A CA 1.169 53.180 52.037 -0.044 0.000 0.646 271 A CB -0.439 18.549 19.000 -0.020 0.000 0.806 271 A HN 0.362 nan 8.150 nan 0.000 0.448 272 K N -1.280 118.881 120.400 -0.398 0.000 2.360 272 K HA -0.086 4.234 4.320 0.002 0.000 0.201 272 K C 0.770 177.057 176.600 -0.522 0.000 1.046 272 K CA 1.280 57.269 56.287 -0.496 0.000 0.945 272 K CB -0.446 31.671 32.500 -0.640 0.000 0.750 272 K HN 0.326 nan 8.250 nan 0.000 0.464 273 F N 1.842 121.653 119.950 -0.233 0.000 2.811 273 F HA 0.252 4.780 4.527 0.001 0.000 0.301 273 F C 0.853 176.301 175.800 -0.587 0.000 1.151 273 F CA -0.346 57.495 58.000 -0.266 0.000 1.412 273 F CB -0.138 38.793 39.000 -0.115 0.000 1.113 273 F HN -0.121 nan 8.300 nan 0.000 0.579 274 I N 0.921 121.168 120.570 -0.538 0.000 2.396 274 I HA -0.007 4.164 4.170 0.002 0.000 0.289 274 I C 0.344 175.903 176.117 -0.930 0.000 1.056 274 I CA -0.478 60.164 61.300 -1.096 0.000 1.365 274 I CB 0.219 37.820 38.000 -0.665 0.000 1.407 274 I HN -0.144 nan 8.210 nan 0.000 0.509 275 D N 4.823 124.477 120.400 -1.244 0.000 2.434 275 D HA -0.067 4.574 4.640 0.002 0.000 0.252 275 D C 1.168 177.326 176.300 -0.236 0.000 1.185 275 D CA 0.498 54.212 54.000 -0.476 0.000 0.886 275 D CB 1.172 41.873 40.800 -0.165 0.000 1.148 275 D HN 0.532 nan 8.370 nan 0.000 0.483 276 S N 3.445 119.057 115.700 -0.146 0.000 2.370 276 S HA -0.155 4.316 4.470 0.002 0.000 0.226 276 S C 2.092 176.702 174.600 0.018 0.000 1.033 276 S CA 0.908 59.074 58.200 -0.056 0.000 1.011 276 S CB -0.125 63.043 63.200 -0.052 0.000 0.852 276 S HN 0.616 nan 8.310 nan 0.000 0.457 277 L N 0.963 122.197 121.223 0.018 0.000 2.083 277 L HA -0.099 4.242 4.340 0.002 0.000 0.209 277 L C 2.976 179.905 176.870 0.099 0.000 1.083 277 L CA 1.072 55.939 54.840 0.045 0.000 0.752 277 L CB -0.571 41.505 42.059 0.029 0.000 0.899 277 L HN 0.355 nan 8.230 nan 0.000 0.433 278 Q N -0.063 119.831 119.800 0.156 0.000 2.124 278 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 278 Q C 2.024 178.338 176.000 0.523 0.000 0.977 278 Q CA 1.552 57.550 55.803 0.325 0.000 0.850 278 Q CB -0.085 28.949 28.738 0.493 0.000 0.901 278 Q HN 0.564 nan 8.270 nan 0.000 0.429 279 E N 0.698 121.158 120.200 0.434 0.000 2.031 279 E HA -0.201 4.150 4.350 0.002 0.000 0.193 279 E C 1.602 178.446 176.600 0.407 0.000 0.994 279 E CA 1.307 58.036 56.400 0.549 0.000 0.800 279 E CB 0.109 30.011 29.700 0.335 0.000 0.752 279 E HN 0.298 nan 8.360 nan 0.000 0.447 280 N N 0.513 119.348 118.700 0.225 0.000 2.120 280 N HA -0.162 4.579 4.740 0.002 0.000 0.188 280 N C 1.588 177.157 175.510 0.098 0.000 1.024 280 N CA 1.312 54.441 53.050 0.132 0.000 0.852 280 N CB -0.066 38.458 38.487 0.062 0.000 1.003 280 N HN 0.169 nan 8.380 nan 0.000 0.424 281 E N 0.069 120.305 120.200 0.060 0.000 2.097 281 E HA -0.177 4.173 4.350 0.002 0.000 0.196 281 E C 1.736 178.275 176.600 -0.103 0.000 1.000 281 E CA 1.050 57.402 56.400 -0.080 0.000 0.804 281 E CB -0.451 29.121 29.700 -0.213 0.000 0.740 281 E HN 0.421 nan 8.360 nan 0.000 0.454 282 F N 0.716 120.733 119.950 0.113 0.000 2.206 282 F HA -0.026 4.502 4.527 0.001 0.000 0.298 282 F C 2.613 178.512 175.800 0.166 0.000 1.090 282 F CA 0.930 58.989 58.000 0.099 0.000 1.323 282 F CB -0.358 38.755 39.000 0.189 0.000 1.028 282 F HN -0.043 nan 8.300 nan 0.000 0.492 283 R N 0.177 120.848 120.500 0.285 0.000 2.105 283 R HA -0.157 4.184 4.340 0.002 0.000 0.239 283 R C 2.131 178.415 176.300 -0.027 0.000 1.135 283 R CA 1.141 57.166 56.100 -0.126 0.000 0.967 283 R CB -0.385 29.831 30.300 -0.141 0.000 0.861 283 R HN 0.258 nan 8.270 nan 0.000 0.442 284 L N 0.040 121.274 121.223 0.017 0.000 2.162 284 L HA -0.110 4.231 4.340 0.002 0.000 0.205 284 L C 1.877 178.766 176.870 0.032 0.000 1.086 284 L CA 1.519 56.352 54.840 -0.012 0.000 0.778 284 L CB -0.965 41.073 42.059 -0.035 0.000 0.928 284 L HN 0.232 nan 8.230 nan 0.000 0.446 285 Y N 0.059 120.291 120.300 -0.113 0.000 2.128 285 Y HA -0.329 4.222 4.550 0.002 0.000 0.284 285 Y C 2.385 178.197 175.900 -0.148 0.000 1.154 285 Y CA 2.140 60.124 58.100 -0.192 0.000 1.149 285 Y CB -0.536 37.714 38.460 -0.351 0.000 0.976 285 Y HN 0.193 nan 8.280 nan 0.000 0.505 286 Y N -1.694 118.709 120.300 0.173 0.000 2.439 286 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 286 Y C 2.242 178.057 175.900 -0.141 0.000 1.130 286 Y CA 0.869 59.043 58.100 0.124 0.000 1.254 286 Y CB -1.221 37.474 38.460 0.391 0.000 1.000 286 Y HN 0.322 nan 8.280 nan 0.000 0.554 287 Y N 1.371 121.447 120.300 -0.374 0.000 2.145 287 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 287 Y C 1.834 177.448 175.900 -0.477 0.000 1.145 287 Y CA 1.909 59.428 58.100 -0.970 0.000 1.148 287 Y CB -0.682 37.276 38.460 -0.837 0.000 0.981 287 Y HN 0.059 nan 8.280 nan 0.000 0.507 288 N N -0.020 118.504 118.700 -0.293 0.000 2.223 288 N HA -0.149 4.592 4.740 0.002 0.000 0.185 288 N C 1.628 176.986 175.510 -0.252 0.000 1.016 288 N CA 1.239 54.116 53.050 -0.288 0.000 0.863 288 N CB -0.119 38.247 38.487 -0.202 0.000 0.983 288 N HN 0.187 nan 8.380 nan 0.000 0.429 289 K N 0.078 120.374 120.400 -0.172 0.000 2.057 289 K HA -0.018 4.303 4.320 0.002 0.000 0.206 289 K C 1.586 178.185 176.600 -0.002 0.000 1.050 289 K CA 0.846 57.106 56.287 -0.044 0.000 0.935 289 K CB -0.586 32.011 32.500 0.161 0.000 0.715 289 K HN 0.195 nan 8.250 nan 0.000 0.439 290 F N 2.349 122.122 119.950 -0.296 0.000 2.171 290 F HA -0.139 4.389 4.527 0.002 0.000 0.300 290 F C 2.137 177.665 175.800 -0.453 0.000 1.090 290 F CA 1.077 58.837 58.000 -0.401 0.000 1.293 290 F CB -0.368 38.474 39.000 -0.264 0.000 1.013 290 F HN -0.051 nan 8.300 nan 0.000 0.486 291 K N 0.323 120.557 120.400 -0.276 0.000 2.009 291 K HA -0.175 4.146 4.320 0.002 0.000 0.210 291 K C 1.659 178.127 176.600 -0.219 0.000 1.049 291 K CA 1.660 57.774 56.287 -0.290 0.000 0.929 291 K CB -1.050 31.242 32.500 -0.347 0.000 0.714 291 K HN 0.246 nan 8.250 nan 0.000 0.440 292 D N 1.000 121.279 120.400 -0.201 0.000 2.158 292 D HA -0.143 4.498 4.640 0.002 0.000 0.197 292 D C 2.088 178.263 176.300 -0.209 0.000 0.995 292 D CA 0.913 54.819 54.000 -0.156 0.000 0.846 292 D CB -0.269 40.460 40.800 -0.118 0.000 0.941 292 D HN 0.239 nan 8.370 nan 0.000 0.456 293 I N 1.188 121.535 120.570 -0.373 0.000 2.202 293 I HA -0.223 3.948 4.170 0.002 0.000 0.242 293 I C 2.571 178.419 176.117 -0.448 0.000 1.091 293 I CA 0.940 61.843 61.300 -0.661 0.000 1.368 293 I CB -0.238 37.064 38.000 -1.164 0.000 1.058 293 I HN -0.078 nan 8.210 nan 0.000 0.410 294 A N 0.291 122.916 122.820 -0.325 0.000 1.933 294 A HA -0.188 4.133 4.320 0.002 0.000 0.218 294 A C 2.484 180.057 177.584 -0.017 0.000 1.175 294 A CA 2.191 54.149 52.037 -0.133 0.000 0.628 294 A CB -0.668 18.289 19.000 -0.072 0.000 0.814 294 A HN 0.409 nan 8.150 nan 0.000 0.444 295 S N -0.340 115.327 115.700 -0.056 0.000 2.356 295 S HA -0.134 4.337 4.470 0.002 0.000 0.223 295 S C 2.023 176.635 174.600 0.020 0.000 1.032 295 S CA 1.785 59.978 58.200 -0.011 0.000 1.005 295 S CB -0.716 62.464 63.200 -0.034 0.000 0.867 295 S HN 0.670 nan 8.310 nan 0.000 0.449 296 T N 2.863 117.417 114.554 0.000 0.000 2.803 296 T HA 0.015 4.366 4.350 0.002 0.000 0.269 296 T C 1.679 176.448 174.700 0.115 0.000 1.052 296 T CA 0.913 63.051 62.100 0.064 0.000 1.136 296 T CB -0.412 68.511 68.868 0.091 0.000 0.864 296 T HN 0.235 nan 8.240 nan 0.000 0.467 297 L N 0.624 121.918 121.223 0.117 0.000 2.156 297 L HA -0.047 4.294 4.340 0.002 0.000 0.208 297 L C 2.354 179.349 176.870 0.209 0.000 1.095 297 L CA 1.208 56.166 54.840 0.196 0.000 0.770 297 L CB -0.517 41.666 42.059 0.206 0.000 0.914 297 L HN 0.359 nan 8.230 nan 0.000 0.439 298 N N -0.044 118.758 118.700 0.169 0.000 2.171 298 N HA -0.126 4.615 4.740 0.002 0.000 0.184 298 N C 1.038 176.593 175.510 0.074 0.000 1.021 298 N CA 0.714 53.832 53.050 0.114 0.000 0.854 298 N CB 0.104 38.639 38.487 0.080 0.000 0.994 298 N HN 0.248 nan 8.380 nan 0.000 0.426 299 K N 0.841 121.282 120.400 0.069 0.000 2.546 299 K HA 0.216 4.537 4.320 0.002 0.000 0.198 299 K C -0.353 176.285 176.600 0.064 0.000 1.028 299 K CA -0.266 56.054 56.287 0.055 0.000 1.150 299 K CB 0.516 33.044 32.500 0.046 0.000 0.876 299 K HN 0.119 nan 8.250 nan 0.000 0.508 300 A N 1.027 123.895 122.820 0.079 0.000 2.306 300 A HA 0.327 4.648 4.320 0.002 0.000 0.314 300 A C 0.581 178.204 177.584 0.066 0.000 1.164 300 A CA -0.453 51.632 52.037 0.080 0.000 0.822 300 A CB 0.821 19.881 19.000 0.101 0.000 1.130 300 A HN -0.023 nan 8.150 nan 0.000 0.496 301 K N 0.288 120.723 120.400 0.059 0.000 2.494 301 K HA 0.156 4.477 4.320 0.002 0.000 0.201 301 K C 0.780 177.411 176.600 0.051 0.000 1.338 301 K CA 1.162 57.478 56.287 0.049 0.000 0.935 301 K CB 0.022 32.546 32.500 0.040 0.000 1.514 301 K HN 0.810 nan 8.250 nan 0.000 0.490 302 S N 0.617 116.349 115.700 0.054 0.000 2.690 302 S HA 0.709 5.180 4.470 0.002 0.000 0.291 302 S C -0.054 174.591 174.600 0.075 0.000 1.138 302 S CA -0.757 57.477 58.200 0.058 0.000 1.013 302 S CB 1.924 65.155 63.200 0.052 0.000 1.053 302 S HN 0.234 nan 8.310 nan 0.000 0.539 303 I N 0.732 121.354 120.570 0.087 0.000 2.775 303 I HA 0.511 4.682 4.170 0.002 0.000 0.295 303 I C -1.747 174.457 176.117 0.144 0.000 1.287 303 I CA -1.024 60.355 61.300 0.132 0.000 1.029 303 I CB 1.949 40.022 38.000 0.121 0.000 1.282 303 I HN 0.595 nan 8.210 nan 0.000 0.426 304 V N 6.442 126.471 119.914 0.192 0.000 2.617 304 V HA 0.997 5.118 4.120 0.002 0.000 0.298 304 V C 0.653 176.870 176.094 0.204 0.000 1.048 304 V CA 0.647 63.030 62.300 0.139 0.000 0.964 304 V CB 0.772 32.634 31.823 0.065 0.000 1.004 304 V HN 1.135 nan 8.190 nan 0.000 0.466 305 G N 3.256 112.131 108.800 0.126 0.000 2.247 305 G HA2 0.256 4.217 3.960 0.002 0.000 0.229 305 G HA3 0.256 4.217 3.960 0.002 0.000 0.229 305 G C -0.166 174.789 174.900 0.092 0.000 1.345 305 G CA 0.316 45.500 45.100 0.140 0.000 1.100 305 G HN 0.678 nan 8.290 nan 0.000 0.473 306 T N -0.881 113.728 114.554 0.092 0.000 3.414 306 T HA 0.211 4.562 4.350 0.002 0.000 0.143 306 T C 2.009 176.720 174.700 0.019 0.000 0.856 306 T CA 1.621 63.748 62.100 0.044 0.000 0.849 306 T CB -0.537 68.347 68.868 0.028 0.000 1.227 306 T HN 1.494 nan 8.240 nan 0.000 0.278 307 T N 0.998 115.553 114.554 0.001 0.000 3.496 307 T HA 0.580 4.931 4.350 0.002 0.000 0.253 307 T C 0.179 174.804 174.700 -0.125 0.000 1.134 307 T CA 0.093 62.157 62.100 -0.060 0.000 0.993 307 T CB -0.604 68.223 68.868 -0.067 0.000 1.018 307 T HN 0.546 nan 8.240 nan 0.000 0.571 308 A N 1.328 124.117 122.820 -0.051 0.000 2.359 308 A HA 0.692 5.013 4.320 0.002 0.000 0.303 308 A C 0.140 177.715 177.584 -0.014 0.000 1.066 308 A CA -0.876 51.117 52.037 -0.073 0.000 0.730 308 A CB 1.411 20.420 19.000 0.014 0.000 1.211 308 A HN 0.495 nan 8.150 nan 0.000 0.439 309 S N 1.982 117.681 115.700 -0.001 0.000 2.617 309 S HA 0.455 4.926 4.470 0.002 0.000 0.283 309 S C 0.942 175.565 174.600 0.038 0.000 1.189 309 S CA -0.519 57.701 58.200 0.033 0.000 1.036 309 S CB 1.158 64.384 63.200 0.044 0.000 1.014 309 S HN 1.267 nan 8.310 nan 0.000 0.522 310 L N 1.229 122.470 121.223 0.030 0.000 2.043 310 L HA -0.130 4.211 4.340 0.002 0.000 0.212 310 L C 2.624 179.516 176.870 0.038 0.000 1.075 310 L CA 2.262 57.115 54.840 0.022 0.000 0.752 310 L CB -1.176 40.910 42.059 0.045 0.000 0.891 310 L HN 0.975 nan 8.230 nan 0.000 0.432 311 Q N -1.578 118.259 119.800 0.061 0.000 2.084 311 Q HA -0.285 4.056 4.340 0.002 0.000 0.202 311 Q C 2.218 178.253 176.000 0.058 0.000 0.978 311 Q CA 2.169 58.016 55.803 0.073 0.000 0.844 311 Q CB -0.725 28.054 28.738 0.069 0.000 0.898 311 Q HN 0.662 nan 8.270 nan 0.000 0.426 312 Y N -0.590 119.676 120.300 -0.057 0.000 2.224 312 Y HA -0.212 4.339 4.550 0.002 0.000 0.289 312 Y C 1.783 177.571 175.900 -0.186 0.000 1.146 312 Y CA 1.781 59.822 58.100 -0.098 0.000 1.182 312 Y CB 0.014 38.411 38.460 -0.104 0.000 0.983 312 Y HN 0.151 nan 8.280 nan 0.000 0.524 313 M N 0.129 119.626 119.600 -0.172 0.000 2.156 313 M HA -0.167 4.314 4.480 0.002 0.000 0.264 313 M C 1.999 178.093 176.300 -0.343 0.000 1.067 313 M CA 1.579 56.620 55.300 -0.433 0.000 1.131 313 M CB -0.870 31.418 32.600 -0.519 0.000 1.368 313 M HN 0.220 nan 8.290 nan 0.000 0.416 314 K N 0.122 120.476 120.400 -0.076 0.000 2.103 314 K HA -0.182 4.139 4.320 0.002 0.000 0.207 314 K C 1.834 178.381 176.600 -0.088 0.000 1.048 314 K CA 1.277 57.605 56.287 0.068 0.000 0.930 314 K CB -0.345 32.353 32.500 0.330 0.000 0.716 314 K HN 0.337 nan 8.250 nan 0.000 0.444 315 N N 1.077 119.711 118.700 -0.111 0.000 2.244 315 N HA -0.118 4.623 4.740 0.002 0.000 0.183 315 N C 1.659 176.980 175.510 -0.315 0.000 1.016 315 N CA 0.859 53.819 53.050 -0.150 0.000 0.866 315 N CB 0.147 38.527 38.487 -0.178 0.000 0.980 315 N HN -0.052 nan 8.380 nan 0.000 0.430 316 V N 0.615 120.214 119.914 -0.525 0.000 2.358 316 V HA -0.166 3.954 4.120 0.002 0.000 0.246 316 V C 1.732 177.508 176.094 -0.530 0.000 1.047 316 V CA 1.348 63.269 62.300 -0.632 0.000 1.035 316 V CB -0.677 30.600 31.823 -0.910 0.000 0.658 316 V HN 0.165 nan 8.190 nan 0.000 0.452 317 F N 0.394 120.217 119.950 -0.211 0.000 2.558 317 F HA 0.041 4.569 4.527 0.002 0.000 0.298 317 F C 2.224 177.930 175.800 -0.156 0.000 1.119 317 F CA 1.002 58.927 58.000 -0.124 0.000 1.451 317 F CB -0.551 38.480 39.000 0.052 0.000 1.091 317 F HN 0.104 nan 8.300 nan 0.000 0.563 318 K N 0.908 121.203 120.400 -0.174 0.000 2.057 318 K HA -0.170 4.151 4.320 0.002 0.000 0.206 318 K C 1.791 178.363 176.600 -0.047 0.000 1.050 318 K CA 1.634 57.779 56.287 -0.237 0.000 0.935 318 K CB -0.124 32.247 32.500 -0.215 0.000 0.715 318 K HN 0.253 nan 8.250 nan 0.000 0.439 319 E N 0.582 120.740 120.200 -0.071 0.000 2.072 319 E HA -0.177 4.174 4.350 0.002 0.000 0.190 319 E C 2.066 178.656 176.600 -0.016 0.000 0.982 319 E CA 0.964 57.343 56.400 -0.035 0.000 0.803 319 E CB 0.058 29.713 29.700 -0.075 0.000 0.755 319 E HN 0.289 nan 8.360 nan 0.000 0.453 320 K N 0.430 120.768 120.400 -0.102 0.000 2.002 320 K HA -0.165 4.156 4.320 0.002 0.000 0.209 320 K C 1.255 177.780 176.600 -0.125 0.000 1.048 320 K CA 1.385 57.552 56.287 -0.199 0.000 0.930 320 K CB -0.077 32.111 32.500 -0.520 0.000 0.714 320 K HN 0.117 nan 8.250 nan 0.000 0.438 321 Y N 0.577 120.932 120.300 0.093 0.000 2.470 321 Y HA 0.198 4.749 4.550 0.002 0.000 0.284 321 Y C -0.204 175.827 175.900 0.219 0.000 1.188 321 Y CA -0.381 57.793 58.100 0.123 0.000 1.269 321 Y CB 0.141 38.510 38.460 -0.151 0.000 1.094 321 Y HN -0.008 nan 8.280 nan 0.000 0.518 322 L N -0.233 121.140 121.223 0.250 0.000 3.739 322 L HA -0.292 4.049 4.340 0.002 0.000 0.442 322 L C -0.198 176.803 176.870 0.218 0.000 1.241 322 L CA 0.307 55.274 54.840 0.211 0.000 0.819 322 L CB -2.038 40.156 42.059 0.226 0.000 1.679 322 L HN 0.213 nan 8.230 nan 0.000 0.889 323 L N -1.160 120.166 121.223 0.173 0.000 2.464 323 L HA 0.314 4.655 4.340 0.002 0.000 0.264 323 L C 1.096 178.097 176.870 0.218 0.000 1.199 323 L CA -0.039 54.902 54.840 0.168 0.000 0.818 323 L CB 0.664 42.742 42.059 0.031 0.000 1.102 323 L HN 0.186 nan 8.230 nan 0.000 0.473 324 S N 0.604 116.450 115.700 0.244 0.000 2.489 324 S HA 0.284 4.755 4.470 0.002 0.000 0.291 324 S C -0.431 174.331 174.600 0.271 0.000 1.151 324 S CA -0.603 57.726 58.200 0.216 0.000 1.082 324 S CB 1.350 64.640 63.200 0.151 0.000 1.019 324 S HN 0.526 nan 8.310 nan 0.000 0.492 325 E N 2.533 122.847 120.200 0.190 0.000 2.185 325 E HA 0.289 4.640 4.350 0.002 0.000 0.261 325 E C -0.959 175.628 176.600 -0.022 0.000 0.879 325 E CA -0.791 55.631 56.400 0.037 0.000 0.756 325 E CB 0.732 30.451 29.700 0.031 0.000 1.152 325 E HN 0.683 nan 8.360 nan 0.000 0.416 326 D N 2.265 122.624 120.400 -0.068 0.000 2.447 326 D HA 0.066 4.707 4.640 0.002 0.000 0.265 326 D C 0.795 177.056 176.300 -0.065 0.000 1.250 326 D CA -0.295 53.677 54.000 -0.046 0.000 1.046 326 D CB 0.378 41.155 40.800 -0.039 0.000 1.095 326 D HN 0.262 nan 8.370 nan 0.000 0.555 327 T N -0.948 113.581 114.554 -0.042 0.000 2.746 327 T HA -0.185 4.166 4.350 0.002 0.000 0.267 327 T C 1.832 176.498 174.700 -0.057 0.000 1.039 327 T CA 1.651 63.727 62.100 -0.040 0.000 1.142 327 T CB -0.482 68.371 68.868 -0.024 0.000 0.866 327 T HN 0.471 nan 8.240 nan 0.000 0.444 328 S N -0.482 115.181 115.700 -0.062 0.000 2.442 328 S HA 0.065 4.536 4.470 0.002 0.000 0.236 328 S C 1.777 176.313 174.600 -0.107 0.000 1.007 328 S CA 1.556 59.715 58.200 -0.068 0.000 0.965 328 S CB -0.489 62.677 63.200 -0.057 0.000 0.773 328 S HN 0.813 nan 8.310 nan 0.000 0.504 329 G N 0.575 109.277 108.800 -0.163 0.000 2.184 329 G HA2 -0.214 3.746 3.960 0.002 0.000 0.206 329 G HA3 -0.214 3.746 3.960 0.002 0.000 0.206 329 G C 0.048 174.672 174.900 -0.459 0.000 0.995 329 G CA 0.199 45.132 45.100 -0.278 0.000 0.651 329 G HN 0.696 nan 8.290 nan 0.000 0.511 330 K N 0.217 120.434 120.400 -0.305 0.000 2.295 330 K HA 0.549 4.870 4.320 0.002 0.000 0.270 330 K C -0.601 175.811 176.600 -0.313 0.000 1.011 330 K CA -0.360 55.771 56.287 -0.260 0.000 0.953 330 K CB 0.138 32.577 32.500 -0.101 0.000 0.956 330 K HN -0.060 nan 8.250 nan 0.000 0.477 331 F N 1.264 121.221 119.950 0.012 0.000 2.458 331 F HA 0.344 4.872 4.527 0.002 0.000 0.330 331 F C 0.182 175.983 175.800 0.001 0.000 1.082 331 F CA -0.317 57.693 58.000 0.015 0.000 0.995 331 F CB 1.986 40.998 39.000 0.020 0.000 1.170 331 F HN 0.643 nan 8.300 nan 0.000 0.478 332 S N 0.198 116.041 115.700 0.238 0.000 2.550 332 S HA 0.691 5.162 4.470 0.002 0.000 0.270 332 S C -1.534 173.128 174.600 0.104 0.000 1.145 332 S CA -1.004 57.264 58.200 0.113 0.000 0.852 332 S CB 1.297 64.545 63.200 0.080 0.000 1.119 332 S HN 0.297 nan 8.310 nan 0.000 0.465 333 V N 2.607 122.538 119.914 0.028 0.000 2.408 333 V HA 0.283 4.404 4.120 0.002 0.000 0.267 333 V C 0.172 176.345 176.094 0.131 0.000 1.047 333 V CA -0.305 62.023 62.300 0.046 0.000 0.937 333 V CB 0.834 32.546 31.823 -0.184 0.000 0.999 333 V HN 0.972 nan 8.190 nan 0.000 0.472 334 D N 4.676 125.196 120.400 0.199 0.000 2.352 334 D HA 0.069 4.710 4.640 0.002 0.000 0.245 334 D C 1.092 177.560 176.300 0.280 0.000 1.224 334 D CA -0.425 53.698 54.000 0.205 0.000 0.879 334 D CB 1.243 42.147 40.800 0.174 0.000 1.057 334 D HN 0.460 nan 8.370 nan 0.000 0.491 335 K N 4.207 124.774 120.400 0.277 0.000 2.173 335 K HA -0.166 4.155 4.320 0.002 0.000 0.207 335 K C 1.662 178.387 176.600 0.208 0.000 1.046 335 K CA 0.910 57.349 56.287 0.253 0.000 0.929 335 K CB -0.253 32.276 32.500 0.048 0.000 0.720 335 K HN 0.445 nan 8.250 nan 0.000 0.453 336 L N 0.304 121.618 121.223 0.151 0.000 2.072 336 L HA -0.089 4.252 4.340 0.002 0.000 0.205 336 L C 1.676 178.623 176.870 0.129 0.000 1.079 336 L CA 1.717 56.622 54.840 0.109 0.000 0.752 336 L CB -0.657 41.448 42.059 0.076 0.000 0.906 336 L HN 0.177 nan 8.230 nan 0.000 0.436 337 K N -0.570 119.931 120.400 0.168 0.000 2.026 337 K HA -0.225 4.096 4.320 0.002 0.000 0.208 337 K C 2.032 178.754 176.600 0.204 0.000 1.048 337 K CA 1.315 57.705 56.287 0.170 0.000 0.929 337 K CB -0.879 31.741 32.500 0.199 0.000 0.713 337 K HN 0.221 nan 8.250 nan 0.000 0.439 338 F N 3.169 123.207 119.950 0.147 0.000 2.046 338 F HA -0.234 4.293 4.527 0.002 0.000 0.297 338 F C 1.638 177.491 175.800 0.088 0.000 1.123 338 F CA 1.805 59.888 58.000 0.138 0.000 1.199 338 F CB -0.326 38.777 39.000 0.172 0.000 0.972 338 F HN 0.028 nan 8.300 nan 0.000 0.474 339 D N 0.327 120.743 120.400 0.027 0.000 2.182 339 D HA -0.168 4.473 4.640 0.002 0.000 0.201 339 D C 2.146 178.389 176.300 -0.095 0.000 0.986 339 D CA 1.341 55.291 54.000 -0.083 0.000 0.847 339 D CB -0.239 40.577 40.800 0.028 0.000 0.942 339 D HN 0.416 nan 8.370 nan 0.000 0.467 340 K N -0.194 120.173 120.400 -0.055 0.000 2.031 340 K HA -0.059 4.262 4.320 0.002 0.000 0.205 340 K C 2.022 178.548 176.600 -0.122 0.000 1.049 340 K CA 0.349 56.597 56.287 -0.065 0.000 0.939 340 K CB -0.172 32.316 32.500 -0.021 0.000 0.717 340 K HN 0.045 nan 8.250 nan 0.000 0.438 341 L N 0.429 121.582 121.223 -0.116 0.000 2.046 341 L HA -0.172 4.169 4.340 0.002 0.000 0.208 341 L C 2.210 178.928 176.870 -0.253 0.000 1.077 341 L CA 1.614 56.364 54.840 -0.151 0.000 0.747 341 L CB -0.596 41.450 42.059 -0.021 0.000 0.896 341 L HN 0.131 nan 8.230 nan 0.000 0.432 342 Y N 0.559 120.563 120.300 -0.493 0.000 2.145 342 Y HA -0.308 4.243 4.550 0.001 0.000 0.286 342 Y C 2.748 178.451 175.900 -0.328 0.000 1.145 342 Y CA 2.469 60.263 58.100 -0.510 0.000 1.148 342 Y CB -0.167 37.808 38.460 -0.808 0.000 0.981 342 Y HN 0.285 nan 8.280 nan 0.000 0.507 343 K N -0.707 119.592 120.400 -0.168 0.000 2.057 343 K HA -0.195 4.126 4.320 0.002 0.000 0.207 343 K C 2.114 178.529 176.600 -0.309 0.000 1.049 343 K CA 1.490 57.669 56.287 -0.180 0.000 0.931 343 K CB -0.194 32.243 32.500 -0.106 0.000 0.714 343 K HN 0.234 nan 8.250 nan 0.000 0.440 344 M N 0.984 120.354 119.600 -0.383 0.000 2.065 344 M HA -0.171 4.310 4.480 0.002 0.000 0.259 344 M C 2.177 177.935 176.300 -0.903 0.000 1.069 344 M CA 1.646 56.560 55.300 -0.643 0.000 1.110 344 M CB -0.720 31.529 32.600 -0.584 0.000 1.328 344 M HN 0.242 nan 8.290 nan 0.000 0.405 345 L N -0.723 120.141 121.223 -0.598 0.000 2.131 345 L HA -0.199 4.142 4.340 0.002 0.000 0.210 345 L C 2.325 179.137 176.870 -0.096 0.000 1.092 345 L CA 1.787 56.460 54.840 -0.278 0.000 0.759 345 L CB -0.853 41.058 42.059 -0.247 0.000 0.903 345 L HN 0.468 nan 8.230 nan 0.000 0.435 346 T N -5.608 108.759 114.554 -0.312 0.000 2.990 346 T HA 0.105 4.456 4.350 0.002 0.000 0.249 346 T C 1.488 176.115 174.700 -0.121 0.000 1.039 346 T CA -0.023 61.926 62.100 -0.252 0.000 1.036 346 T CB 0.361 68.912 68.868 -0.529 0.000 0.994 346 T HN 0.254 nan 8.240 nan 0.000 0.489 347 E N 0.339 120.445 120.200 -0.158 0.000 2.332 347 E HA 0.356 4.707 4.350 0.002 0.000 0.202 347 E C 1.827 178.363 176.600 -0.107 0.000 0.877 347 E CA 0.089 56.431 56.400 -0.097 0.000 0.979 347 E CB 0.399 30.046 29.700 -0.088 0.000 0.969 347 E HN 0.414 nan 8.360 nan 0.000 0.495 348 I N 0.565 121.014 120.570 -0.201 0.000 2.400 348 I HA -0.110 4.061 4.170 0.002 0.000 0.248 348 I C 0.295 176.354 176.117 -0.097 0.000 1.109 348 I CA 0.507 61.685 61.300 -0.203 0.000 1.425 348 I CB 0.093 37.894 38.000 -0.331 0.000 1.094 348 I HN 0.009 nan 8.210 nan 0.000 0.425 349 Y N 3.219 123.441 120.300 -0.130 0.000 2.620 349 Y HA 0.239 4.790 4.550 0.001 0.000 0.352 349 Y C 0.765 176.650 175.900 -0.025 0.000 1.140 349 Y CA -1.034 57.008 58.100 -0.097 0.000 1.529 349 Y CB -0.906 37.523 38.460 -0.053 0.000 1.321 349 Y HN 0.080 nan 8.280 nan 0.000 0.501 350 T N -2.128 112.504 114.554 0.130 0.000 2.883 350 T HA 0.295 4.646 4.350 0.002 0.000 0.301 350 T C 0.820 175.616 174.700 0.160 0.000 1.158 350 T CA -0.931 61.230 62.100 0.101 0.000 1.007 350 T CB 2.110 70.999 68.868 0.036 0.000 1.186 350 T HN 0.479 nan 8.240 nan 0.000 0.499 351 E N 0.550 120.814 120.200 0.106 0.000 2.085 351 E HA -0.238 4.113 4.350 0.002 0.000 0.194 351 E C 1.363 177.972 176.600 0.016 0.000 0.994 351 E CA 1.966 58.438 56.400 0.120 0.000 0.801 351 E CB -0.176 29.580 29.700 0.093 0.000 0.743 351 E HN 0.829 nan 8.360 nan 0.000 0.453 352 D N -0.115 120.193 120.400 -0.153 0.000 2.116 352 D HA -0.194 4.447 4.640 0.002 0.000 0.193 352 D C 1.580 177.864 176.300 -0.026 0.000 0.998 352 D CA 1.986 55.895 54.000 -0.152 0.000 0.836 352 D CB -0.167 40.534 40.800 -0.164 0.000 0.951 352 D HN 0.258 nan 8.370 nan 0.000 0.449 353 N N -1.578 117.113 118.700 -0.014 0.000 2.188 353 N HA -0.105 4.636 4.740 0.002 0.000 0.184 353 N C 1.488 176.996 175.510 -0.003 0.000 1.018 353 N CA 0.478 53.523 53.050 -0.008 0.000 0.858 353 N CB -0.144 38.287 38.487 -0.093 0.000 0.989 353 N HN 0.134 nan 8.380 nan 0.000 0.426 354 F N 0.956 120.877 119.950 -0.049 0.000 2.171 354 F HA -0.115 4.412 4.527 0.001 0.000 0.300 354 F C 2.183 177.971 175.800 -0.020 0.000 1.090 354 F CA 0.687 58.585 58.000 -0.170 0.000 1.293 354 F CB -0.438 38.492 39.000 -0.117 0.000 1.013 354 F HN -0.151 nan 8.300 nan 0.000 0.486 355 V N -0.137 119.936 119.914 0.265 0.000 2.490 355 V HA -0.286 3.835 4.120 0.002 0.000 0.250 355 V C 2.157 178.362 176.094 0.185 0.000 1.061 355 V CA 1.735 64.183 62.300 0.247 0.000 1.064 355 V CB -0.558 31.321 31.823 0.093 0.000 0.670 355 V HN 0.292 nan 8.190 nan 0.000 0.461 356 K N -0.793 119.681 120.400 0.124 0.000 2.103 356 K HA -0.066 4.255 4.320 0.002 0.000 0.204 356 K C 2.008 178.610 176.600 0.005 0.000 1.052 356 K CA 1.358 57.674 56.287 0.048 0.000 0.945 356 K CB -0.241 32.253 32.500 -0.010 0.000 0.722 356 K HN 0.366 nan 8.250 nan 0.000 0.443 357 F N -0.308 119.563 119.950 -0.131 0.000 2.259 357 F HA -0.051 4.477 4.527 0.001 0.000 0.298 357 F C 1.670 177.436 175.800 -0.057 0.000 1.088 357 F CA 0.893 58.787 58.000 -0.176 0.000 1.358 357 F CB -0.092 38.683 39.000 -0.375 0.000 1.040 357 F HN -0.079 nan 8.300 nan 0.000 0.505 358 F N 0.182 120.288 119.950 0.260 0.000 2.615 358 F HA 0.088 4.616 4.527 0.001 0.000 0.297 358 F C 1.051 176.945 175.800 0.156 0.000 1.124 358 F CA 0.002 58.116 58.000 0.191 0.000 1.451 358 F CB -0.810 38.300 39.000 0.185 0.000 1.103 358 F HN -0.182 nan 8.300 nan 0.000 0.569 359 K N 0.301 120.888 120.400 0.312 0.000 3.096 359 K HA -0.134 4.187 4.320 0.002 0.000 0.266 359 K C -0.419 176.409 176.600 0.380 0.000 1.043 359 K CA 0.539 56.990 56.287 0.273 0.000 0.758 359 K CB -2.159 30.466 32.500 0.209 0.000 1.260 359 K HN 0.233 nan 8.250 nan 0.000 0.481 360 V N -2.866 117.227 119.914 0.299 0.000 3.166 360 V HA 0.719 4.840 4.120 0.002 0.000 0.317 360 V C 0.048 176.028 176.094 -0.190 0.000 1.136 360 V CA -1.405 61.017 62.300 0.203 0.000 1.035 360 V CB 1.859 33.804 31.823 0.204 0.000 1.110 360 V HN 0.140 nan 8.190 nan 0.000 0.450 361 L N 2.436 123.338 121.223 -0.535 0.000 2.334 361 L HA 0.715 5.055 4.340 0.002 0.000 0.277 361 L C -0.399 176.380 176.870 -0.151 0.000 1.075 361 L CA 0.462 54.899 54.840 -0.673 0.000 0.804 361 L CB 1.020 42.459 42.059 -1.034 0.000 1.174 361 L HN 1.054 nan 8.230 nan 0.000 0.438 362 N N 1.253 119.790 118.700 -0.271 0.000 2.396 362 N HA 0.412 5.153 4.740 0.002 0.000 0.275 362 N C -1.458 173.592 175.510 -0.766 0.000 1.218 362 N CA -0.848 51.865 53.050 -0.561 0.000 0.812 362 N CB 1.647 39.987 38.487 -0.244 0.000 1.592 362 N HN 0.562 nan 8.380 nan 0.000 0.480 363 R N 1.414 121.210 120.500 -1.173 0.000 2.638 363 R HA 0.054 4.395 4.340 0.002 0.000 0.268 363 R C -0.257 175.997 176.300 -0.076 0.000 1.006 363 R CA 0.274 56.047 56.100 -0.545 0.000 1.088 363 R CB 0.192 30.266 30.300 -0.377 0.000 0.950 363 R HN 0.559 nan 8.270 nan 0.000 0.419 364 K N 0.531 120.946 120.400 0.025 0.000 2.305 364 K HA 0.010 4.331 4.320 0.002 0.000 0.199 364 K C 0.409 177.180 176.600 0.286 0.000 1.047 364 K CA 1.347 57.700 56.287 0.110 0.000 0.976 364 K CB 0.208 32.732 32.500 0.040 0.000 0.765 364 K HN 0.906 nan 8.250 nan 0.000 0.474 365 T N -3.681 111.005 114.554 0.221 0.000 2.907 365 T HA 0.238 4.589 4.350 0.002 0.000 0.292 365 T C 0.529 175.064 174.700 -0.275 0.000 1.043 365 T CA -0.923 61.282 62.100 0.176 0.000 1.003 365 T CB 1.038 69.979 68.868 0.121 0.000 1.084 365 T HN 0.102 nan 8.240 nan 0.000 0.483 366 Y N 2.626 122.476 120.300 -0.751 0.000 2.097 366 Y HA 0.096 4.647 4.550 0.001 0.000 0.282 366 Y C 0.791 176.308 175.900 -0.638 0.000 1.152 366 Y CA 1.177 58.566 58.100 -1.186 0.000 1.136 366 Y CB -0.179 37.814 38.460 -0.778 0.000 0.975 366 Y HN 0.550 nan 8.280 nan 0.000 0.498 367 L N 2.442 123.372 121.223 -0.488 0.000 2.410 367 L HA 0.025 4.366 4.340 0.002 0.000 0.273 367 L C -0.359 176.008 176.870 -0.838 0.000 1.144 367 L CA -0.011 54.425 54.840 -0.674 0.000 0.863 367 L CB 0.034 41.756 42.059 -0.560 0.000 1.140 367 L HN 0.301 nan 8.230 nan 0.000 0.463 368 N N 2.958 121.184 118.700 -0.791 0.000 2.501 368 N HA 0.227 4.968 4.740 0.002 0.000 0.245 368 N C -0.099 175.107 175.510 -0.507 0.000 0.974 368 N CA -0.374 52.352 53.050 -0.541 0.000 0.941 368 N CB 0.697 38.978 38.487 -0.343 0.000 1.122 368 N HN 0.274 nan 8.380 nan 0.000 0.507 369 F N 0.438 120.364 119.950 -0.039 0.000 2.732 369 F HA 0.312 4.840 4.527 0.002 0.000 0.303 369 F C 0.282 176.078 175.800 -0.005 0.000 1.110 369 F CA -0.168 57.818 58.000 -0.024 0.000 1.355 369 F CB 0.432 39.424 39.000 -0.013 0.000 1.081 369 F HN 0.265 nan 8.300 nan 0.000 0.565 370 D N 0.629 121.097 120.400 0.113 0.000 2.735 370 D HA 0.123 4.764 4.640 0.002 0.000 0.291 370 D C -0.093 176.243 176.300 0.060 0.000 1.205 370 D CA -0.088 53.968 54.000 0.093 0.000 0.777 370 D CB 0.606 41.474 40.800 0.113 0.000 1.234 370 D HN 0.144 nan 8.370 nan 0.000 0.520 371 K N 0.639 121.050 120.400 0.018 0.000 2.126 371 K HA 0.771 5.092 4.320 0.002 0.000 0.257 371 K C -0.088 176.496 176.600 -0.026 0.000 1.007 371 K CA -0.454 55.833 56.287 -0.000 0.000 0.928 371 K CB 1.621 34.091 32.500 -0.049 0.000 1.013 371 K HN 0.230 nan 8.250 nan 0.000 0.473 372 A N 0.891 123.681 122.820 -0.050 0.000 2.612 372 A HA 0.585 4.906 4.320 0.002 0.000 0.293 372 A C -1.567 175.799 177.584 -0.362 0.000 1.075 372 A CA -0.739 51.144 52.037 -0.256 0.000 0.680 372 A CB 1.439 20.261 19.000 -0.296 0.000 1.279 372 A HN 0.321 nan 8.150 nan 0.000 0.411 373 V N 0.516 120.033 119.914 -0.661 0.000 2.789 373 V HA 0.795 4.916 4.120 0.002 0.000 0.311 373 V C -1.315 174.283 176.094 -0.827 0.000 1.073 373 V CA -0.442 61.536 62.300 -0.536 0.000 0.921 373 V CB 1.486 33.115 31.823 -0.322 0.000 1.009 373 V HN 0.742 nan 8.190 nan 0.000 0.426 374 F N 1.731 121.645 119.950 -0.061 0.000 2.578 374 F HA 0.666 5.194 4.527 0.001 0.000 0.311 374 F C -0.104 175.677 175.800 -0.032 0.000 1.094 374 F CA -1.011 56.980 58.000 -0.015 0.000 0.923 374 F CB 2.105 41.156 39.000 0.085 0.000 1.230 374 F HN 0.333 nan 8.300 nan 0.000 0.450 375 K N 3.901 124.347 120.400 0.076 0.000 2.234 375 K HA 0.719 5.040 4.320 0.002 0.000 0.282 375 K C -0.907 175.589 176.600 -0.173 0.000 1.039 375 K CA -0.206 55.932 56.287 -0.248 0.000 0.928 375 K CB 0.441 32.788 32.500 -0.255 0.000 1.039 375 K HN 0.655 nan 8.250 nan 0.000 0.470 376 I N -0.402 120.002 120.570 -0.277 0.000 3.239 376 I HA 0.649 4.820 4.170 0.002 0.000 0.314 376 I C -1.142 174.846 176.117 -0.216 0.000 1.126 376 I CA -1.165 60.013 61.300 -0.203 0.000 0.973 376 I CB 2.410 40.371 38.000 -0.065 0.000 1.252 376 I HN 0.483 nan 8.210 nan 0.000 0.463 377 N N 1.723 120.327 118.700 -0.159 0.000 2.594 377 N HA 0.380 5.121 4.740 0.002 0.000 0.280 377 N C -0.704 174.725 175.510 -0.135 0.000 1.156 377 N CA -0.383 52.580 53.050 -0.145 0.000 0.831 377 N CB 1.434 39.852 38.487 -0.115 0.000 1.379 377 N HN 0.727 nan 8.380 nan 0.000 0.536 378 I N 2.587 123.024 120.570 -0.222 0.000 3.419 378 I HA 0.041 4.211 4.170 0.002 0.000 0.286 378 I C 1.822 177.825 176.117 -0.190 0.000 1.268 378 I CA 0.440 61.531 61.300 -0.349 0.000 1.414 378 I CB 0.205 37.755 38.000 -0.749 0.000 1.074 378 I HN 0.403 nan 8.210 nan 0.000 0.457 379 V N 1.175 121.014 119.914 -0.124 0.000 2.307 379 V HA -0.092 4.029 4.120 0.002 0.000 0.245 379 V C -1.314 174.766 176.094 -0.024 0.000 1.045 379 V CA 1.034 63.294 62.300 -0.066 0.000 1.024 379 V CB -1.626 30.165 31.823 -0.053 0.000 0.651 379 V HN 0.275 nan 8.190 nan 0.000 0.449 380 P HA 0.020 nan 4.420 nan 0.000 0.267 380 P C 0.613 177.926 177.300 0.022 0.000 1.205 380 P CA 0.255 63.355 63.100 0.001 0.000 0.765 380 P CB 0.266 31.963 31.700 -0.005 0.000 0.828 381 K N 2.485 122.903 120.400 0.029 0.000 2.209 381 K HA -0.126 4.195 4.320 0.002 0.000 0.204 381 K C 1.209 177.834 176.600 0.042 0.000 1.048 381 K CA 1.741 58.053 56.287 0.042 0.000 0.940 381 K CB -0.871 31.653 32.500 0.040 0.000 0.729 381 K HN 0.298 nan 8.250 nan 0.000 0.451 382 V N -1.070 118.863 119.914 0.032 0.000 2.970 382 V HA -0.087 4.034 4.120 0.002 0.000 0.260 382 V C 1.137 177.259 176.094 0.046 0.000 1.100 382 V CA 1.317 63.636 62.300 0.032 0.000 1.122 382 V CB -0.598 31.237 31.823 0.021 0.000 0.721 382 V HN 0.255 nan 8.190 nan 0.000 0.483 383 N N -1.110 117.624 118.700 0.057 0.000 2.439 383 N HA 0.182 4.923 4.740 0.002 0.000 0.176 383 N C -0.203 175.405 175.510 0.165 0.000 1.029 383 N CA 0.719 53.827 53.050 0.096 0.000 0.886 383 N CB 0.464 38.989 38.487 0.062 0.000 1.057 383 N HN 0.716 nan 8.380 nan 0.000 0.437 384 Y N -0.014 120.231 120.300 -0.091 0.000 2.474 384 Y HA 0.342 4.893 4.550 0.001 0.000 0.326 384 Y C -1.185 174.637 175.900 -0.130 0.000 1.160 384 Y CA -1.068 56.912 58.100 -0.200 0.000 1.056 384 Y CB 0.971 39.169 38.460 -0.437 0.000 1.330 384 Y HN -0.048 nan 8.280 nan 0.000 0.447 385 T N 2.361 116.779 114.554 -0.227 0.000 2.916 385 T HA 0.460 4.811 4.350 0.002 0.000 0.292 385 T C 0.907 175.493 174.700 -0.190 0.000 1.064 385 T CA -0.731 61.323 62.100 -0.077 0.000 1.011 385 T CB 1.466 70.335 68.868 0.001 0.000 1.152 385 T HN 0.627 nan 8.240 nan 0.000 0.510 386 I N -0.257 120.262 120.570 -0.085 0.000 2.264 386 I HA -0.161 4.010 4.170 0.002 0.000 0.248 386 I C 1.670 177.556 176.117 -0.383 0.000 1.111 386 I CA 1.685 62.844 61.300 -0.234 0.000 1.382 386 I CB -0.343 37.456 38.000 -0.334 0.000 1.060 386 I HN 0.682 nan 8.210 nan 0.000 0.418 387 Y N -0.471 119.814 120.300 -0.025 0.000 2.476 387 Y HA -0.029 4.522 4.550 0.002 0.000 0.283 387 Y C 1.736 177.613 175.900 -0.038 0.000 1.109 387 Y CA 0.473 58.574 58.100 0.000 0.000 1.246 387 Y CB 0.081 38.552 38.460 0.018 0.000 1.068 387 Y HN 0.109 nan 8.280 nan 0.000 0.552 388 D N -1.334 119.061 120.400 -0.009 0.000 2.469 388 D HA 0.221 4.862 4.640 0.002 0.000 0.213 388 D C 1.513 177.665 176.300 -0.246 0.000 1.135 388 D CA 0.915 54.881 54.000 -0.056 0.000 0.834 388 D CB 0.575 41.371 40.800 -0.007 0.000 1.009 388 D HN 0.314 nan 8.370 nan 0.000 0.507 389 G N 1.609 110.020 108.800 -0.649 0.000 2.583 389 G HA2 -0.384 3.577 3.960 0.002 0.000 0.292 389 G HA3 -0.384 3.577 3.960 0.002 0.000 0.292 389 G C 0.707 175.054 174.900 -0.922 0.000 1.203 389 G CA 0.254 44.541 45.100 -1.355 0.000 0.987 389 G HN 0.209 nan 8.290 nan 0.000 0.554 390 F N 1.929 121.750 119.950 -0.215 0.000 2.456 390 F HA 0.189 4.717 4.527 0.002 0.000 0.298 390 F C 1.972 177.804 175.800 0.053 0.000 1.104 390 F CA 0.979 59.017 58.000 0.063 0.000 1.435 390 F CB 0.015 39.175 39.000 0.266 0.000 1.078 390 F HN 0.154 nan 8.300 nan 0.000 0.546 391 N N 1.973 120.795 118.700 0.204 0.000 3.303 391 N HA 0.089 4.830 4.740 0.002 0.000 0.304 391 N C -0.588 174.966 175.510 0.073 0.000 1.302 391 N CA -0.032 53.113 53.050 0.158 0.000 1.213 391 N CB 0.055 38.650 38.487 0.180 0.000 1.481 391 N HN 0.037 nan 8.380 nan 0.000 0.546 392 L N 1.699 122.959 121.223 0.062 0.000 2.628 392 L HA -0.061 4.280 4.340 0.002 0.000 0.274 392 L C 1.496 178.383 176.870 0.029 0.000 1.209 392 L CA 0.371 55.231 54.840 0.033 0.000 0.930 392 L CB -0.031 42.050 42.059 0.038 0.000 1.183 392 L HN 0.303 nan 8.230 nan 0.000 0.492 393 R N 3.459 123.972 120.500 0.021 0.000 2.734 393 R HA 0.028 4.369 4.340 0.002 0.000 0.266 393 R C 0.512 176.817 176.300 0.010 0.000 1.044 393 R CA 0.156 56.264 56.100 0.012 0.000 1.128 393 R CB -0.076 30.229 30.300 0.008 0.000 1.010 393 R HN 0.785 nan 8.270 nan 0.000 0.461 394 N N -0.075 118.628 118.700 0.004 0.000 2.747 394 N HA -0.205 4.536 4.740 0.002 0.000 0.249 394 N C -1.270 174.245 175.510 0.008 0.000 1.107 394 N CA 1.055 54.107 53.050 0.003 0.000 0.707 394 N CB -0.481 38.007 38.487 0.002 0.000 1.054 394 N HN 0.942 nan 8.380 nan 0.000 0.555 395 T N -3.080 111.481 114.554 0.012 0.000 2.816 395 T HA 0.353 4.704 4.350 0.002 0.000 0.299 395 T C 0.661 175.371 174.700 0.016 0.000 1.230 395 T CA -0.281 61.829 62.100 0.016 0.000 1.007 395 T CB 0.855 69.739 68.868 0.026 0.000 1.289 395 T HN 0.142 nan 8.240 nan 0.000 0.508 396 N N 0.031 118.741 118.700 0.017 0.000 2.571 396 N HA 0.062 4.802 4.740 0.002 0.000 0.189 396 N C 0.918 176.443 175.510 0.026 0.000 1.154 396 N CA 0.271 53.330 53.050 0.016 0.000 0.907 396 N CB -0.307 38.188 38.487 0.012 0.000 0.977 396 N HN 0.347 nan 8.380 nan 0.000 0.449 397 L N -0.552 120.695 121.223 0.039 0.000 2.607 397 L HA 0.427 4.768 4.340 0.002 0.000 0.228 397 L C 2.071 178.978 176.870 0.062 0.000 1.123 397 L CA -0.019 54.861 54.840 0.065 0.000 0.890 397 L CB -0.679 41.434 42.059 0.091 0.000 1.103 397 L HN 0.310 nan 8.230 nan 0.000 0.468 398 A N -0.263 122.576 122.820 0.030 0.000 1.969 398 A HA 0.295 4.616 4.320 0.002 0.000 0.218 398 A C 1.393 178.957 177.584 -0.033 0.000 1.169 398 A CA 1.141 53.184 52.037 0.010 0.000 0.635 398 A CB -0.344 18.655 19.000 -0.001 0.000 0.810 398 A HN 0.290 nan 8.150 nan 0.000 0.445 399 A N -1.848 120.945 122.820 -0.044 0.000 2.311 399 A HA 0.563 4.884 4.320 0.002 0.000 0.334 399 A C 0.458 177.969 177.584 -0.120 0.000 1.139 399 A CA -0.072 51.900 52.037 -0.108 0.000 0.830 399 A CB 0.072 19.026 19.000 -0.077 0.000 1.234 399 A HN 0.584 nan 8.150 nan 0.000 0.483 400 N N -0.691 117.856 118.700 -0.255 0.000 2.741 400 N HA -0.218 4.523 4.740 0.002 0.000 0.250 400 N C -0.710 174.795 175.510 -0.008 0.000 1.115 400 N CA 0.710 53.654 53.050 -0.177 0.000 0.724 400 N CB -1.583 36.910 38.487 0.011 0.000 1.090 400 N HN 0.829 nan 8.380 nan 0.000 0.558 401 F N -2.475 117.545 119.950 0.117 0.000 3.100 401 F HA -0.290 4.238 4.527 0.001 0.000 0.283 401 F C 1.326 177.273 175.800 0.244 0.000 0.900 401 F CA 0.611 58.710 58.000 0.165 0.000 1.010 401 F CB -2.134 36.925 39.000 0.099 0.000 1.029 401 F HN 0.280 nan 8.300 nan 0.000 0.637 402 N N 0.682 119.530 118.700 0.248 0.000 2.205 402 N HA -0.119 4.622 4.740 0.002 0.000 0.186 402 N C 2.205 177.821 175.510 0.176 0.000 1.015 402 N CA 1.449 54.605 53.050 0.177 0.000 0.862 402 N CB -0.564 37.979 38.487 0.092 0.000 0.986 402 N HN 0.602 nan 8.380 nan 0.000 0.429 403 G N 0.248 109.185 108.800 0.227 0.000 2.432 403 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 403 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 403 G C 1.281 176.357 174.900 0.293 0.000 1.135 403 G CA 0.473 45.737 45.100 0.273 0.000 0.767 403 G HN 0.404 nan 8.290 nan 0.000 0.550 404 Q N -0.170 119.809 119.800 0.299 0.000 2.392 404 Q HA 0.077 4.418 4.340 0.002 0.000 0.203 404 Q C 0.505 176.422 176.000 -0.138 0.000 0.917 404 Q CA -0.420 55.468 55.803 0.142 0.000 0.939 404 Q CB 0.234 29.171 28.738 0.331 0.000 1.063 404 Q HN 0.289 nan 8.270 nan 0.000 0.516 405 N N 1.187 119.826 118.700 -0.101 0.000 2.405 405 N HA -0.006 4.735 4.740 0.002 0.000 0.260 405 N C 0.275 175.473 175.510 -0.521 0.000 1.152 405 N CA 0.431 53.159 53.050 -0.538 0.000 0.948 405 N CB 1.187 39.466 38.487 -0.347 0.000 1.111 405 N HN -0.050 nan 8.380 nan 0.000 0.485 406 T N 3.107 117.191 114.554 -0.783 0.000 2.929 406 T HA -0.099 4.252 4.350 0.002 0.000 0.271 406 T C 1.159 175.646 174.700 -0.356 0.000 1.085 406 T CA 1.279 62.930 62.100 -0.749 0.000 1.125 406 T CB 0.215 68.473 68.868 -1.016 0.000 0.874 406 T HN 0.614 nan 8.240 nan 0.000 0.494 407 E N 0.019 120.031 120.200 -0.314 0.000 2.166 407 E HA 0.173 4.524 4.350 0.002 0.000 0.192 407 E C 2.046 178.571 176.600 -0.125 0.000 0.967 407 E CA 0.339 56.629 56.400 -0.183 0.000 0.840 407 E CB 0.095 29.689 29.700 -0.177 0.000 0.795 407 E HN 0.424 nan 8.360 nan 0.000 0.470 408 I N 1.336 121.823 120.570 -0.138 0.000 2.353 408 I HA -0.140 4.031 4.170 0.002 0.000 0.248 408 I C 1.310 177.409 176.117 -0.031 0.000 1.119 408 I CA 0.689 61.947 61.300 -0.070 0.000 1.417 408 I CB 0.127 38.093 38.000 -0.057 0.000 1.078 408 I HN -0.008 nan 8.210 nan 0.000 0.421 409 N N 1.410 120.101 118.700 -0.015 0.000 2.761 409 N HA -0.002 4.739 4.740 0.002 0.000 0.317 409 N C 0.950 176.491 175.510 0.052 0.000 1.546 409 N CA -0.188 52.884 53.050 0.036 0.000 1.015 409 N CB -0.322 38.228 38.487 0.105 0.000 1.343 409 N HN 0.228 nan 8.380 nan 0.000 0.504 410 N N 0.686 119.387 118.700 0.002 0.000 2.205 410 N HA -0.186 4.555 4.740 0.002 0.000 0.186 410 N C 0.947 176.442 175.510 -0.026 0.000 1.015 410 N CA 0.964 54.012 53.050 -0.003 0.000 0.862 410 N CB -0.076 38.397 38.487 -0.023 0.000 0.986 410 N HN 0.271 nan 8.380 nan 0.000 0.429 411 M N 0.810 120.380 119.600 -0.050 0.000 2.446 411 M HA 0.035 4.516 4.480 0.002 0.000 0.263 411 M C 0.939 177.150 176.300 -0.148 0.000 1.066 411 M CA 0.635 55.892 55.300 -0.072 0.000 1.087 411 M CB -1.016 31.553 32.600 -0.052 0.000 1.406 411 M HN 0.230 nan 8.290 nan 0.000 0.459 412 N N -0.568 117.967 118.700 -0.275 0.000 2.280 412 N HA 0.104 4.845 4.740 0.002 0.000 0.192 412 N C -0.912 174.000 175.510 -0.996 0.000 1.109 412 N CA 0.251 52.953 53.050 -0.580 0.000 0.855 412 N CB 0.624 38.684 38.487 -0.713 0.000 0.974 412 N HN 0.160 nan 8.380 nan 0.000 0.482 413 F N -0.005 119.810 119.950 -0.224 0.000 2.612 413 F HA 0.254 4.782 4.527 0.002 0.000 0.332 413 F C -0.119 175.628 175.800 -0.088 0.000 1.167 413 F CA -0.719 57.120 58.000 -0.269 0.000 0.970 413 F CB 1.575 40.170 39.000 -0.676 0.000 1.234 413 F HN -0.387 nan 8.300 nan 0.000 0.453 414 T N 3.603 118.255 114.554 0.164 0.000 2.753 414 T HA 0.262 4.613 4.350 0.002 0.000 0.297 414 T C -0.094 174.756 174.700 0.250 0.000 0.981 414 T CA -0.901 61.286 62.100 0.145 0.000 0.956 414 T CB 0.264 69.153 68.868 0.035 0.000 0.936 414 T HN 0.345 nan 8.240 nan 0.000 0.463 415 K N 3.348 123.919 120.400 0.286 0.000 2.472 415 K HA 0.130 4.451 4.320 0.002 0.000 0.280 415 K C 0.779 177.364 176.600 -0.025 0.000 1.028 415 K CA -0.085 56.289 56.287 0.146 0.000 1.045 415 K CB 0.567 33.145 32.500 0.130 0.000 0.902 415 K HN 0.544 nan 8.250 nan 0.000 0.478 416 L N 2.212 123.337 121.223 -0.163 0.000 2.592 416 L HA 0.051 4.392 4.340 0.002 0.000 0.227 416 L C -0.349 176.462 176.870 -0.099 0.000 1.127 416 L CA 0.082 54.828 54.840 -0.156 0.000 0.884 416 L CB -0.228 41.623 42.059 -0.346 0.000 1.065 416 L HN 0.745 nan 8.230 nan 0.000 0.457 417 K N 0.000 120.326 120.400 -0.123 0.000 2.780 417 K HA 0.000 4.321 4.320 0.002 0.000 0.191 417 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 417 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543