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 1xtf_1_A 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 AHQLIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTFLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTP GHHHHHH 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 0.000 177.036 177.300 -0.440 0.000 1.155 2 P CA 0.000 62.795 63.100 -0.508 0.000 0.800 2 P CB 0.000 31.150 31.700 -0.916 0.000 0.726 3 F N 1.467 120.809 119.950 -1.014 0.000 2.623 3 F HA 0.251 4.779 4.527 0.001 0.000 0.386 3 F C -0.109 175.594 175.800 -0.161 0.000 1.068 3 F CA 0.394 58.063 58.000 -0.550 0.000 1.265 3 F CB 0.342 38.995 39.000 -0.579 0.000 1.026 3 F HN -0.055 nan 8.300 nan 0.000 0.568 4 V N 8.066 127.705 119.914 -0.458 0.000 2.311 4 V HA 0.102 4.222 4.120 0.001 0.000 0.275 4 V C 0.801 176.712 176.094 -0.305 0.000 1.022 4 V CA -0.746 61.418 62.300 -0.227 0.000 0.830 4 V CB 0.950 32.673 31.823 -0.168 0.000 1.012 4 V HN 0.798 nan 8.190 nan 0.000 0.452 5 N N 3.633 122.325 118.700 -0.012 0.000 2.188 5 N HA -0.085 4.655 4.740 0.001 0.000 0.184 5 N C 0.690 176.158 175.510 -0.071 0.000 1.018 5 N CA 0.992 54.087 53.050 0.075 0.000 0.858 5 N CB 0.216 38.774 38.487 0.120 0.000 0.989 5 N HN 0.760 nan 8.380 nan 0.000 0.426 6 K N 0.696 120.984 120.400 -0.187 0.000 2.203 6 K HA 0.308 4.628 4.320 0.001 0.000 0.251 6 K C -0.551 175.801 176.600 -0.414 0.000 0.944 6 K CA -0.832 55.253 56.287 -0.336 0.000 0.829 6 K CB 1.283 33.481 32.500 -0.503 0.000 1.125 6 K HN -0.216 nan 8.250 nan 0.000 0.430 7 Q N 2.610 122.222 119.800 -0.312 0.000 2.337 7 Q HA 0.224 4.564 4.340 0.001 0.000 0.255 7 Q C -0.977 174.884 176.000 -0.231 0.000 0.997 7 Q CA 0.062 55.750 55.803 -0.192 0.000 0.925 7 Q CB 0.066 28.741 28.738 -0.105 0.000 1.212 7 Q HN 0.466 nan 8.270 nan 0.000 0.436 8 F N 1.947 121.867 119.950 -0.049 0.000 2.385 8 F HA 0.309 4.836 4.527 0.001 0.000 0.336 8 F C 0.818 176.582 175.800 -0.060 0.000 1.100 8 F CA -0.405 57.579 58.000 -0.027 0.000 1.116 8 F CB 1.101 40.075 39.000 -0.043 0.000 1.166 8 F HN 0.282 nan 8.300 nan 0.000 0.511 9 N N 1.964 120.779 118.700 0.191 0.000 2.284 9 N HA 0.059 4.799 4.740 0.001 0.000 0.300 9 N C 0.307 175.914 175.510 0.162 0.000 1.047 9 N CA -0.605 52.517 53.050 0.121 0.000 0.821 9 N CB 1.438 39.988 38.487 0.104 0.000 1.337 9 N HN 0.667 nan 8.380 nan 0.000 0.482 10 Y N 2.307 122.604 120.300 -0.004 0.000 2.315 10 Y HA -0.149 4.401 4.550 0.001 0.000 0.288 10 Y C 1.699 177.764 175.900 0.274 0.000 1.154 10 Y CA 1.739 59.898 58.100 0.098 0.000 1.229 10 Y CB 0.290 38.771 38.460 0.035 0.000 0.980 10 Y HN 0.352 nan 8.280 nan 0.000 0.540 11 K N 0.248 120.747 120.400 0.166 0.000 2.167 11 K HA -0.053 4.268 4.320 0.001 0.000 0.203 11 K C 0.027 176.675 176.600 0.079 0.000 1.052 11 K CA 0.602 56.953 56.287 0.108 0.000 0.956 11 K CB -0.742 31.832 32.500 0.125 0.000 0.735 11 K HN 0.309 nan 8.250 nan 0.000 0.451 12 D N 2.872 123.346 120.400 0.123 0.000 2.667 12 D HA -0.072 4.568 4.640 0.001 0.000 0.226 12 D C -2.108 174.233 176.300 0.069 0.000 1.137 12 D CA -0.274 53.795 54.000 0.114 0.000 0.855 12 D CB 0.097 41.010 40.800 0.188 0.000 1.194 12 D HN 0.135 nan 8.370 nan 0.000 0.492 13 P HA 0.041 nan 4.420 nan 0.000 0.274 13 P C -0.200 177.110 177.300 0.017 0.000 1.231 13 P CA -0.511 62.609 63.100 0.032 0.000 0.790 13 P CB 0.756 32.475 31.700 0.032 0.000 0.951 14 V N 3.122 123.047 119.914 0.019 0.000 2.763 14 V HA -0.065 4.055 4.120 0.001 0.000 0.306 14 V C 1.458 177.565 176.094 0.022 0.000 1.059 14 V CA 0.870 63.176 62.300 0.010 0.000 1.138 14 V CB -0.221 31.653 31.823 0.085 0.000 0.940 14 V HN 0.802 nan 8.190 nan 0.000 0.489 15 N N 1.932 120.644 118.700 0.020 0.000 2.184 15 N HA 0.225 4.966 4.740 0.001 0.000 0.234 15 N C 1.061 176.592 175.510 0.036 0.000 1.282 15 N CA 0.388 53.454 53.050 0.026 0.000 0.877 15 N CB 0.799 39.302 38.487 0.025 0.000 1.184 15 N HN 0.846 nan 8.380 nan 0.000 0.510 16 G N -0.342 108.488 108.800 0.049 0.000 2.238 16 G HA2 -0.377 3.584 3.960 0.001 0.000 0.270 16 G HA3 -0.377 3.584 3.960 0.001 0.000 0.270 16 G C 0.710 175.670 174.900 0.100 0.000 0.977 16 G CA 1.316 46.458 45.100 0.070 0.000 0.639 16 G HN 0.289 nan 8.290 nan 0.000 0.544 17 V N 0.988 120.951 119.914 0.081 0.000 2.693 17 V HA 0.193 4.314 4.120 0.001 0.000 0.223 17 V C 1.983 178.113 176.094 0.061 0.000 1.131 17 V CA 1.987 64.334 62.300 0.078 0.000 1.177 17 V CB -0.288 31.556 31.823 0.035 0.000 0.852 17 V HN 0.448 nan 8.190 nan 0.000 0.507 18 D N -0.637 119.757 120.400 -0.010 0.000 2.395 18 D HA 0.227 4.867 4.640 0.001 0.000 0.213 18 D C 0.075 176.284 176.300 -0.152 0.000 1.110 18 D CA 0.225 54.129 54.000 -0.160 0.000 0.835 18 D CB 0.103 40.896 40.800 -0.012 0.000 0.965 18 D HN 0.441 nan 8.370 nan 0.000 0.505 19 I N 0.544 121.079 120.570 -0.059 0.000 2.563 19 I HA 0.648 4.818 4.170 0.001 0.000 0.285 19 I C -0.941 175.082 176.117 -0.156 0.000 1.123 19 I CA -0.733 60.433 61.300 -0.223 0.000 1.059 19 I CB 1.771 39.695 38.000 -0.128 0.000 1.229 19 I HN 0.092 nan 8.210 nan 0.000 0.442 20 A N 4.676 127.373 122.820 -0.204 0.000 2.564 20 A HA 0.767 5.087 4.320 0.001 0.000 0.291 20 A C -2.205 175.226 177.584 -0.254 0.000 1.102 20 A CA -0.490 51.484 52.037 -0.105 0.000 0.660 20 A CB 1.178 20.220 19.000 0.069 0.000 1.283 20 A HN 0.469 nan 8.150 nan 0.000 0.430 21 Y N 0.165 120.422 120.300 -0.071 0.000 2.323 21 Y HA 0.629 5.180 4.550 0.001 0.000 0.331 21 Y C 0.567 176.433 175.900 -0.058 0.000 1.092 21 Y CA 0.314 58.377 58.100 -0.062 0.000 1.150 21 Y CB 1.455 39.892 38.460 -0.039 0.000 1.200 21 Y HN 0.729 nan 8.280 nan 0.000 0.472 22 I N -0.612 119.968 120.570 0.018 0.000 3.191 22 I HA 0.707 4.877 4.170 0.001 0.000 0.313 22 I C -1.702 174.356 176.117 -0.098 0.000 1.193 22 I CA -1.343 59.916 61.300 -0.068 0.000 0.968 22 I CB 2.820 40.676 38.000 -0.239 0.000 1.262 22 I HN 0.347 nan 8.210 nan 0.000 0.456 23 K N 3.150 123.451 120.400 -0.166 0.000 2.378 23 K HA 0.597 4.917 4.320 0.001 0.000 0.252 23 K C -1.312 175.149 176.600 -0.231 0.000 0.931 23 K CA -0.647 55.496 56.287 -0.239 0.000 0.794 23 K CB 2.780 35.080 32.500 -0.332 0.000 1.181 23 K HN 0.519 nan 8.250 nan 0.000 0.425 24 I N 4.658 125.109 120.570 -0.198 0.000 2.416 24 I HA 0.105 4.275 4.170 0.001 0.000 0.288 24 I C -1.738 174.239 176.117 -0.233 0.000 1.051 24 I CA -1.998 59.238 61.300 -0.107 0.000 1.375 24 I CB 0.736 38.762 38.000 0.043 0.000 1.407 24 I HN 0.294 nan 8.210 nan 0.000 0.516 25 P HA 0.013 nan 4.420 nan 0.000 0.263 25 P C -0.618 176.258 177.300 -0.706 0.000 1.345 25 P CA 0.355 63.208 63.100 -0.412 0.000 1.119 25 P CB 0.237 31.731 31.700 -0.343 0.000 1.363 26 N N 2.960 121.369 118.700 -0.486 0.000 2.919 26 N HA 0.096 4.836 4.740 0.001 0.000 0.263 26 N C 0.436 175.825 175.510 -0.202 0.000 0.913 26 N CA 0.743 53.496 53.050 -0.496 0.000 1.085 26 N CB 0.264 38.583 38.487 -0.280 0.000 1.553 26 N HN 0.246 nan 8.380 nan 0.000 0.932 27 A N 0.633 123.387 122.820 -0.110 0.000 1.691 27 A HA 0.545 4.866 4.320 0.001 0.000 0.137 27 A C 0.942 178.501 177.584 -0.042 0.000 1.444 27 A CA 0.704 52.709 52.037 -0.053 0.000 1.955 27 A CB -0.560 18.442 19.000 0.003 0.000 1.909 27 A HN 0.478 nan 8.150 nan 0.000 1.201 28 G N -0.266 108.526 108.800 -0.012 0.000 2.508 28 G HA2 0.460 4.421 3.960 0.001 0.000 0.278 28 G HA3 0.460 4.421 3.960 0.001 0.000 0.278 28 G C -0.319 174.567 174.900 -0.023 0.000 1.389 28 G CA -0.184 44.913 45.100 -0.006 0.000 1.050 28 G HN 0.438 nan 8.290 nan 0.000 0.522 29 Q N 0.568 120.363 119.800 -0.008 0.000 2.936 29 Q HA 0.192 4.532 4.340 0.001 0.000 0.383 29 Q C 0.693 176.695 176.000 0.003 0.000 1.167 29 Q CA -0.365 55.429 55.803 -0.015 0.000 1.038 29 Q CB 0.269 29.006 28.738 -0.002 0.000 1.409 29 Q HN 0.604 nan 8.270 nan 0.000 0.448 30 M N -0.529 119.071 119.600 -0.001 0.000 2.245 30 M HA 0.002 4.483 4.480 0.001 0.000 0.312 30 M C -0.044 176.251 176.300 -0.008 0.000 1.070 30 M CA 0.265 55.580 55.300 0.025 0.000 1.162 30 M CB 0.435 33.032 32.600 -0.004 0.000 1.448 30 M HN 0.232 nan 8.290 nan 0.000 0.446 31 Q N 1.869 121.683 119.800 0.024 0.000 2.259 31 Q HA 0.599 4.939 4.340 0.001 0.000 0.249 31 Q C -2.637 173.353 176.000 -0.016 0.000 0.914 31 Q CA -2.087 53.732 55.803 0.026 0.000 0.904 31 Q CB 0.403 29.178 28.738 0.061 0.000 1.213 31 Q HN 0.488 nan 8.270 nan 0.000 0.428 32 P HA -0.055 nan 4.420 nan 0.000 0.270 32 P C -0.547 176.835 177.300 0.137 0.000 1.221 32 P CA -0.135 63.004 63.100 0.065 0.000 0.788 32 P CB 0.608 32.411 31.700 0.173 0.000 0.904 33 V N -3.344 116.644 119.914 0.123 0.000 3.049 33 V HA 0.501 4.622 4.120 0.001 0.000 0.309 33 V C -0.318 175.706 176.094 -0.115 0.000 1.148 33 V CA -1.425 60.943 62.300 0.113 0.000 0.990 33 V CB 1.758 33.592 31.823 0.019 0.000 1.039 33 V HN 0.460 nan 8.190 nan 0.000 0.430 34 K N 1.924 122.116 120.400 -0.346 0.000 2.368 34 K HA 0.721 5.041 4.320 0.001 0.000 0.282 34 K C -0.147 176.272 176.600 -0.301 0.000 1.035 34 K CA 0.519 56.353 56.287 -0.755 0.000 0.973 34 K CB 0.852 32.887 32.500 -0.774 0.000 0.957 34 K HN 1.309 nan 8.250 nan 0.000 0.474 35 A N 3.886 126.438 122.820 -0.446 0.000 2.498 35 A HA 0.723 5.044 4.320 0.001 0.000 0.298 35 A C -1.667 175.688 177.584 -0.381 0.000 1.075 35 A CA -0.794 51.186 52.037 -0.095 0.000 0.714 35 A CB 0.766 19.842 19.000 0.126 0.000 1.299 35 A HN 0.562 nan 8.150 nan 0.000 0.407 36 F N 0.617 120.588 119.950 0.034 0.000 2.493 36 F HA 0.499 5.027 4.527 0.001 0.000 0.329 36 F C 0.358 175.744 175.800 -0.689 0.000 1.126 36 F CA -0.725 57.026 58.000 -0.415 0.000 0.937 36 F CB 2.242 40.824 39.000 -0.696 0.000 1.146 36 F HN 0.556 nan 8.300 nan 0.000 0.442 37 K N 4.843 124.631 120.400 -1.020 0.000 2.250 37 K HA 0.340 4.661 4.320 0.001 0.000 0.285 37 K C 0.885 177.074 176.600 -0.684 0.000 1.097 37 K CA -0.152 55.338 56.287 -1.328 0.000 0.913 37 K CB 0.214 31.616 32.500 -1.830 0.000 1.179 37 K HN 0.882 nan 8.250 nan 0.000 0.462 38 I N 0.396 120.649 120.570 -0.528 0.000 3.578 38 I HA 0.174 4.344 4.170 0.001 0.000 0.295 38 I C 0.192 176.242 176.117 -0.112 0.000 1.280 38 I CA 0.032 61.179 61.300 -0.255 0.000 1.347 38 I CB -0.034 37.778 38.000 -0.313 0.000 1.051 38 I HN 0.523 nan 8.210 nan 0.000 0.460 39 H N 1.425 120.315 119.070 -0.299 0.000 3.043 39 H HA 0.170 4.727 4.556 0.001 0.000 0.317 39 H C -1.264 173.940 175.328 -0.207 0.000 1.321 39 H CA -0.815 55.101 56.048 -0.220 0.000 1.243 39 H CB 1.479 31.090 29.762 -0.252 0.000 1.924 39 H HN 0.197 nan 8.280 nan 0.000 0.527 40 N N 2.543 121.091 118.700 -0.254 0.000 2.217 40 N HA -0.146 4.595 4.740 0.001 0.000 0.268 40 N C 0.144 175.698 175.510 0.074 0.000 1.290 40 N CA 0.793 53.800 53.050 -0.071 0.000 0.831 40 N CB 0.255 38.698 38.487 -0.073 0.000 1.057 40 N HN 0.500 nan 8.380 nan 0.000 0.481 41 K N 1.040 121.484 120.400 0.073 0.000 3.529 41 K HA -0.195 4.125 4.320 0.001 0.000 0.313 41 K C -0.619 176.078 176.600 0.161 0.000 1.316 41 K CA 1.059 57.437 56.287 0.152 0.000 0.988 41 K CB -1.572 31.000 32.500 0.121 0.000 1.252 41 K HN 0.607 nan 8.250 nan 0.000 0.438 42 I N 0.346 120.939 120.570 0.039 0.000 2.418 42 I HA 0.322 4.492 4.170 0.001 0.000 0.287 42 I C -0.324 175.727 176.117 -0.111 0.000 1.008 42 I CA -0.729 60.570 61.300 -0.002 0.000 1.104 42 I CB 1.018 38.935 38.000 -0.137 0.000 1.264 42 I HN -0.085 nan 8.210 nan 0.000 0.438 43 W N 5.157 126.403 121.300 -0.091 0.000 2.706 43 W HA 0.663 5.324 4.660 0.001 0.000 0.346 43 W C -0.821 175.684 176.519 -0.023 0.000 1.071 43 W CA -0.734 56.567 57.345 -0.073 0.000 1.206 43 W CB 1.623 31.048 29.460 -0.058 0.000 1.413 43 W HN -0.034 nan 8.180 nan 0.000 0.542 44 V N 4.125 124.199 119.914 0.265 0.000 2.444 44 V HA 0.430 4.550 4.120 0.001 0.000 0.294 44 V C -0.406 175.924 176.094 0.394 0.000 1.022 44 V CA -0.909 61.562 62.300 0.284 0.000 0.850 44 V CB 1.322 33.254 31.823 0.182 0.000 0.992 44 V HN 0.370 nan 8.190 nan 0.000 0.426 45 I N 7.395 128.184 120.570 0.366 0.000 2.428 45 I HA 0.319 4.490 4.170 0.001 0.000 0.279 45 I C -2.200 174.067 176.117 0.250 0.000 1.040 45 I CA -1.741 59.753 61.300 0.325 0.000 1.171 45 I CB 2.275 40.434 38.000 0.264 0.000 1.312 45 I HN 0.424 nan 8.210 nan 0.000 0.470 46 P HA 0.210 nan 4.420 nan 0.000 0.237 46 P C -0.580 176.593 177.300 -0.212 0.000 1.788 46 P CA 0.183 63.203 63.100 -0.134 0.000 1.061 46 P CB 0.350 32.119 31.700 0.114 0.000 1.967 47 E N 1.391 121.486 120.200 -0.175 0.000 2.429 47 E HA 0.382 4.733 4.350 0.001 0.000 0.276 47 E C -0.018 176.527 176.600 -0.093 0.000 0.953 47 E CA -0.980 55.386 56.400 -0.056 0.000 0.787 47 E CB 1.861 31.689 29.700 0.214 0.000 1.307 47 E HN 0.168 nan 8.360 nan 0.000 0.458 48 R N 1.148 121.595 120.500 -0.088 0.000 2.490 48 R HA 0.168 4.509 4.340 0.001 0.000 0.280 48 R C -0.246 175.965 176.300 -0.149 0.000 1.077 48 R CA -0.411 55.634 56.100 -0.092 0.000 1.065 48 R CB 0.187 30.435 30.300 -0.088 0.000 1.003 48 R HN 0.396 nan 8.270 nan 0.000 0.470 49 D N 1.455 121.795 120.400 -0.100 0.000 2.422 49 D HA 0.037 4.678 4.640 0.001 0.000 0.227 49 D C 0.167 176.267 176.300 -0.333 0.000 1.190 49 D CA -0.028 53.866 54.000 -0.176 0.000 0.905 49 D CB 0.438 41.263 40.800 0.042 0.000 1.034 49 D HN 0.512 nan 8.370 nan 0.000 0.507 50 T N 0.366 114.440 114.554 -0.800 0.000 3.252 50 T HA 0.192 4.542 4.350 0.001 0.000 0.286 50 T C 0.718 175.103 174.700 -0.525 0.000 1.013 50 T CA -0.405 61.355 62.100 -0.567 0.000 0.914 50 T CB -0.470 68.104 68.868 -0.490 0.000 1.131 50 T HN 0.162 nan 8.240 nan 0.000 0.529 51 F N 0.387 120.373 119.950 0.059 0.000 2.577 51 F HA 0.317 4.844 4.527 0.001 0.000 0.276 51 F C 2.422 178.267 175.800 0.075 0.000 1.032 51 F CA -0.283 57.755 58.000 0.063 0.000 1.297 51 F CB -0.752 38.294 39.000 0.076 0.000 1.061 51 F HN 0.044 nan 8.300 nan 0.000 0.680 52 T N 0.137 114.810 114.554 0.198 0.000 2.929 52 T HA -0.112 4.239 4.350 0.001 0.000 0.271 52 T C 0.506 175.225 174.700 0.032 0.000 1.085 52 T CA 1.272 63.401 62.100 0.049 0.000 1.125 52 T CB -0.469 68.303 68.868 -0.159 0.000 0.874 52 T HN -0.025 nan 8.240 nan 0.000 0.494 53 N N 0.287 119.013 118.700 0.043 0.000 2.430 53 N HA 0.231 4.971 4.740 0.001 0.000 0.290 53 N C -2.267 173.269 175.510 0.043 0.000 1.063 53 N CA -2.208 50.862 53.050 0.034 0.000 0.883 53 N CB 2.328 40.817 38.487 0.003 0.000 1.465 53 N HN -0.155 nan 8.380 nan 0.000 0.493 54 P HA -0.062 nan 4.420 nan 0.000 0.222 54 P C 0.069 177.384 177.300 0.025 0.000 1.147 54 P CA 1.104 64.230 63.100 0.043 0.000 0.790 54 P CB 0.530 32.257 31.700 0.044 0.000 0.780 55 E N 0.087 120.300 120.200 0.021 0.000 2.494 55 E HA 0.009 4.360 4.350 0.001 0.000 0.193 55 E C 0.173 176.779 176.600 0.009 0.000 1.074 55 E CA 0.275 56.684 56.400 0.014 0.000 0.867 55 E CB 0.001 29.709 29.700 0.014 0.000 0.924 55 E HN 0.488 nan 8.360 nan 0.000 0.502 56 E N -0.297 119.906 120.200 0.005 0.000 4.230 56 E HA 0.109 4.460 4.350 0.001 0.000 0.216 56 E C 0.524 177.105 176.600 -0.030 0.000 1.132 56 E CA -0.266 56.131 56.400 -0.006 0.000 1.404 56 E CB 1.133 30.831 29.700 -0.003 0.000 1.183 56 E HN 0.178 nan 8.360 nan 0.000 0.431 57 G N 1.342 110.131 108.800 -0.019 0.000 2.650 57 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 57 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 57 G C 0.343 175.218 174.900 -0.043 0.000 1.136 57 G CA 0.569 45.652 45.100 -0.028 0.000 0.789 57 G HN 0.408 nan 8.290 nan 0.000 0.536 58 D N -1.795 118.585 120.400 -0.032 0.000 2.636 58 D HA 0.421 5.061 4.640 0.001 0.000 0.275 58 D C 0.313 176.603 176.300 -0.015 0.000 1.130 58 D CA -0.894 53.090 54.000 -0.026 0.000 1.031 58 D CB 0.666 41.460 40.800 -0.010 0.000 1.451 58 D HN -0.093 nan 8.370 nan 0.000 0.505 59 L N -0.223 120.999 121.223 -0.002 0.000 2.872 59 L HA 0.312 4.653 4.340 0.001 0.000 0.245 59 L C -0.015 176.878 176.870 0.038 0.000 1.211 59 L CA -0.559 54.298 54.840 0.028 0.000 1.013 59 L CB -0.530 41.545 42.059 0.028 0.000 1.326 59 L HN 0.247 nan 8.230 nan 0.000 0.525 60 N N 3.515 122.220 118.700 0.007 0.000 2.438 60 N HA 0.141 4.882 4.740 0.001 0.000 0.267 60 N C -2.120 173.351 175.510 -0.065 0.000 1.222 60 N CA -0.665 52.369 53.050 -0.027 0.000 0.930 60 N CB 0.709 39.176 38.487 -0.034 0.000 1.083 60 N HN 0.100 nan 8.380 nan 0.000 0.476 61 P HA 0.246 nan 4.420 nan 0.000 0.279 61 P C -2.442 174.603 177.300 -0.424 0.000 1.239 61 P CA -0.976 61.837 63.100 -0.477 0.000 0.789 61 P CB 0.416 31.775 31.700 -0.568 0.000 0.933 62 P HA 0.266 nan 4.420 nan 0.000 0.272 62 P C -2.564 174.581 177.300 -0.258 0.000 1.240 62 P CA -1.532 61.400 63.100 -0.280 0.000 0.791 62 P CB -1.051 30.519 31.700 -0.216 0.000 0.978 63 P HA 0.032 nan 4.420 nan 0.000 0.268 63 P C 1.079 178.305 177.300 -0.123 0.000 1.208 63 P CA 0.226 63.252 63.100 -0.123 0.000 0.777 63 P CB 0.293 31.945 31.700 -0.081 0.000 0.875 64 E N 1.540 121.680 120.200 -0.098 0.000 2.097 64 E HA -0.253 4.098 4.350 0.001 0.000 0.196 64 E C 1.850 178.423 176.600 -0.045 0.000 1.000 64 E CA 1.714 58.071 56.400 -0.072 0.000 0.804 64 E CB -0.425 29.246 29.700 -0.048 0.000 0.740 64 E HN 0.501 nan 8.360 nan 0.000 0.454 65 A N 0.968 123.764 122.820 -0.039 0.000 2.070 65 A HA -0.155 4.165 4.320 0.001 0.000 0.220 65 A C 1.898 179.467 177.584 -0.025 0.000 1.159 65 A CA 1.278 53.300 52.037 -0.024 0.000 0.656 65 A CB -0.072 18.914 19.000 -0.022 0.000 0.800 65 A HN -0.057 nan 8.150 nan 0.000 0.453 66 K N 0.125 120.499 120.400 -0.043 0.000 2.404 66 K HA 0.149 4.469 4.320 0.001 0.000 0.194 66 K C 0.224 176.802 176.600 -0.036 0.000 1.023 66 K CA 0.120 56.382 56.287 -0.041 0.000 1.094 66 K CB 0.231 32.699 32.500 -0.053 0.000 0.841 66 K HN 0.628 nan 8.250 nan 0.000 0.523 67 Q N 0.585 120.364 119.800 -0.035 0.000 2.304 67 Q HA 0.154 4.495 4.340 0.001 0.000 0.260 67 Q C -0.423 175.598 176.000 0.034 0.000 0.965 67 Q CA -0.464 55.345 55.803 0.009 0.000 0.898 67 Q CB 1.591 30.338 28.738 0.016 0.000 1.196 67 Q HN -0.140 nan 8.270 nan 0.000 0.402 68 V N 5.219 125.151 119.914 0.031 0.000 2.788 68 V HA -0.095 4.025 4.120 0.001 0.000 0.307 68 V C -1.398 174.687 176.094 -0.016 0.000 1.069 68 V CA -0.601 61.676 62.300 -0.039 0.000 1.173 68 V CB 0.612 32.378 31.823 -0.095 0.000 0.925 68 V HN 0.756 nan 8.190 nan 0.000 0.492 69 P HA -0.106 nan 4.420 nan 0.000 0.216 69 P C 0.401 177.687 177.300 -0.024 0.000 1.153 69 P CA 0.965 64.138 63.100 0.122 0.000 0.858 69 P CB 0.100 32.032 31.700 0.388 0.000 0.789 70 V N 0.531 120.277 119.914 -0.280 0.000 2.221 70 V HA 0.265 4.385 4.120 0.001 0.000 0.258 70 V C 0.305 176.089 176.094 -0.516 0.000 1.179 70 V CA 0.135 61.952 62.300 -0.805 0.000 1.022 70 V CB -0.748 30.593 31.823 -0.803 0.000 1.228 70 V HN 0.191 nan 8.190 nan 0.000 0.487 71 S N 3.296 118.828 115.700 -0.279 0.000 2.588 71 S HA 0.784 5.254 4.470 0.001 0.000 0.269 71 S C -1.496 173.077 174.600 -0.044 0.000 1.157 71 S CA -0.820 57.264 58.200 -0.195 0.000 0.824 71 S CB 2.391 65.557 63.200 -0.057 0.000 1.126 71 S HN 0.387 nan 8.310 nan 0.000 0.464 72 Y N 0.542 120.582 120.300 -0.434 0.000 2.401 72 Y HA 0.646 5.196 4.550 0.001 0.000 0.330 72 Y C -2.327 173.240 175.900 -0.555 0.000 1.071 72 Y CA -0.785 57.111 58.100 -0.340 0.000 1.049 72 Y CB 1.311 39.553 38.460 -0.362 0.000 1.239 72 Y HN 0.831 nan 8.280 nan 0.000 0.437 73 Y N 3.841 123.743 120.300 -0.662 0.000 2.446 73 Y HA 0.565 5.116 4.550 0.001 0.000 0.345 73 Y C -0.712 174.854 175.900 -0.556 0.000 0.984 73 Y CA -1.035 56.790 58.100 -0.459 0.000 1.058 73 Y CB 2.070 40.374 38.460 -0.260 0.000 1.220 73 Y HN 0.553 nan 8.280 nan 0.000 0.455 74 D N 0.247 120.578 120.400 -0.116 0.000 2.349 74 D HA 0.036 4.676 4.640 0.001 0.000 0.224 74 D C 0.316 176.664 176.300 0.080 0.000 1.323 74 D CA -0.030 53.952 54.000 -0.029 0.000 0.917 74 D CB 0.502 41.317 40.800 0.025 0.000 1.524 74 D HN 0.446 nan 8.370 nan 0.000 0.505 75 S N 0.936 116.675 115.700 0.065 0.000 2.462 75 S HA -0.167 4.303 4.470 0.001 0.000 0.243 75 S C 1.537 176.183 174.600 0.075 0.000 1.003 75 S CA 1.538 59.778 58.200 0.066 0.000 0.970 75 S CB -0.209 63.014 63.200 0.038 0.000 0.762 75 S HN 0.399 nan 8.310 nan 0.000 0.510 76 T N 0.408 115.021 114.554 0.097 0.000 3.043 76 T HA 0.137 4.488 4.350 0.001 0.000 0.263 76 T C 0.330 175.115 174.700 0.142 0.000 1.094 76 T CA 0.058 62.217 62.100 0.099 0.000 1.127 76 T CB -0.395 68.529 68.868 0.094 0.000 0.905 76 T HN 0.619 nan 8.240 nan 0.000 0.490 77 Y N 2.141 122.498 120.300 0.096 0.000 2.597 77 Y HA 0.177 4.727 4.550 0.001 0.000 0.336 77 Y C 0.776 176.725 175.900 0.081 0.000 1.216 77 Y CA -1.278 56.906 58.100 0.140 0.000 1.463 77 Y CB -0.022 38.593 38.460 0.257 0.000 1.303 77 Y HN 0.132 nan 8.280 nan 0.000 0.576 78 L N 4.153 124.923 121.223 -0.754 0.000 3.717 78 L HA -0.321 4.019 4.340 0.001 0.000 0.411 78 L C 0.861 177.534 176.870 -0.327 0.000 1.233 78 L CA 1.057 55.477 54.840 -0.700 0.000 0.917 78 L CB -1.555 39.924 42.059 -0.967 0.000 1.902 78 L HN 0.852 nan 8.230 nan 0.000 0.894 79 S N -3.597 111.998 115.700 -0.176 0.000 2.523 79 S HA 0.134 4.605 4.470 0.001 0.000 0.217 79 S C 0.704 175.263 174.600 -0.069 0.000 0.996 79 S CA 0.312 58.457 58.200 -0.092 0.000 0.921 79 S CB 0.609 63.790 63.200 -0.032 0.000 0.829 79 S HN 0.548 nan 8.310 nan 0.000 0.495 80 T N -0.744 113.757 114.554 -0.090 0.000 2.918 80 T HA 0.475 4.825 4.350 0.001 0.000 0.286 80 T C 0.059 174.683 174.700 -0.126 0.000 1.026 80 T CA -0.587 61.476 62.100 -0.062 0.000 1.031 80 T CB 1.428 70.281 68.868 -0.025 0.000 1.046 80 T HN -0.172 nan 8.240 nan 0.000 0.479 81 D N 1.031 121.386 120.400 -0.075 0.000 2.182 81 D HA -0.131 4.510 4.640 0.001 0.000 0.201 81 D C 1.763 177.995 176.300 -0.113 0.000 0.986 81 D CA 1.100 55.033 54.000 -0.113 0.000 0.847 81 D CB -0.093 40.788 40.800 0.134 0.000 0.942 81 D HN 0.563 nan 8.370 nan 0.000 0.467 82 N N 0.786 119.460 118.700 -0.044 0.000 2.188 82 N HA -0.108 4.632 4.740 0.001 0.000 0.184 82 N C 1.634 177.114 175.510 -0.050 0.000 1.018 82 N CA 0.673 53.711 53.050 -0.021 0.000 0.858 82 N CB 0.008 38.498 38.487 0.004 0.000 0.989 82 N HN 0.436 nan 8.380 nan 0.000 0.426 83 E N 1.313 121.463 120.200 -0.082 0.000 2.047 83 E HA -0.082 4.268 4.350 0.001 0.000 0.191 83 E C 1.837 178.369 176.600 -0.113 0.000 0.987 83 E CA 0.856 57.209 56.400 -0.078 0.000 0.799 83 E CB 0.043 29.672 29.700 -0.119 0.000 0.752 83 E HN 0.308 nan 8.360 nan 0.000 0.449 84 K N 0.799 121.038 120.400 -0.268 0.000 2.063 84 K HA -0.216 4.105 4.320 0.001 0.000 0.208 84 K C 1.912 178.392 176.600 -0.200 0.000 1.048 84 K CA 1.665 57.724 56.287 -0.379 0.000 0.928 84 K CB -0.154 31.761 32.500 -0.975 0.000 0.713 84 K HN 0.057 nan 8.250 nan 0.000 0.442 85 D N 0.700 121.005 120.400 -0.158 0.000 2.178 85 D HA -0.154 4.487 4.640 0.001 0.000 0.202 85 D C 1.723 178.022 176.300 -0.001 0.000 0.974 85 D CA 0.917 54.916 54.000 -0.002 0.000 0.841 85 D CB -0.023 40.813 40.800 0.060 0.000 0.953 85 D HN 0.128 nan 8.370 nan 0.000 0.478 86 N N -1.176 117.525 118.700 0.002 0.000 2.300 86 N HA -0.180 4.561 4.740 0.001 0.000 0.179 86 N C 1.677 177.200 175.510 0.021 0.000 1.016 86 N CA 0.407 53.460 53.050 0.006 0.000 0.876 86 N CB -0.092 38.398 38.487 0.006 0.000 0.979 86 N HN 0.275 nan 8.380 nan 0.000 0.432 87 Y N 1.514 121.779 120.300 -0.058 0.000 2.114 87 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 87 Y C 2.356 178.245 175.900 -0.018 0.000 1.143 87 Y CA 1.297 59.384 58.100 -0.022 0.000 1.135 87 Y CB -0.625 37.809 38.460 -0.044 0.000 0.980 87 Y HN 0.011 nan 8.280 nan 0.000 0.499 88 L N 1.144 122.409 121.223 0.069 0.000 2.013 88 L HA -0.248 4.092 4.340 0.001 0.000 0.212 88 L C 2.129 178.937 176.870 -0.103 0.000 1.073 88 L CA 2.086 56.889 54.840 -0.062 0.000 0.753 88 L CB -0.823 41.110 42.059 -0.210 0.000 0.890 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 K N -1.070 119.286 120.400 -0.073 0.000 2.148 89 K HA -0.033 4.288 4.320 0.001 0.000 0.204 89 K C 1.988 178.545 176.600 -0.072 0.000 1.050 89 K CA 0.923 57.178 56.287 -0.054 0.000 0.942 89 K CB -0.548 31.932 32.500 -0.033 0.000 0.724 89 K HN 0.547 nan 8.250 nan 0.000 0.446 90 G N 1.087 109.819 108.800 -0.114 0.000 2.404 90 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 90 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 90 G C 1.577 176.401 174.900 -0.126 0.000 1.174 90 G CA 0.613 45.626 45.100 -0.145 0.000 0.780 90 G HN 0.072 nan 8.290 nan 0.000 0.537 91 V N 0.955 120.769 119.914 -0.166 0.000 2.343 91 V HA -0.191 3.929 4.120 0.001 0.000 0.247 91 V C 3.156 179.315 176.094 0.109 0.000 1.051 91 V CA 2.352 64.624 62.300 -0.048 0.000 1.036 91 V CB -0.953 30.821 31.823 -0.081 0.000 0.654 91 V HN 0.378 nan 8.190 nan 0.000 0.451 92 T N -0.674 113.912 114.554 0.053 0.000 2.720 92 T HA -0.257 4.094 4.350 0.001 0.000 0.268 92 T C 1.979 176.722 174.700 0.072 0.000 1.037 92 T CA 1.872 64.013 62.100 0.068 0.000 1.144 92 T CB -0.208 68.659 68.868 -0.002 0.000 0.864 92 T HN 0.431 nan 8.240 nan 0.000 0.444 93 K N 0.474 120.889 120.400 0.024 0.000 2.148 93 K HA 0.044 4.365 4.320 0.001 0.000 0.204 93 K C 2.132 178.761 176.600 0.048 0.000 1.050 93 K CA 0.839 57.146 56.287 0.033 0.000 0.942 93 K CB -0.172 32.341 32.500 0.021 0.000 0.724 93 K HN 0.308 nan 8.250 nan 0.000 0.446 94 L N -0.305 120.917 121.223 -0.002 0.000 2.109 94 L HA -0.108 4.232 4.340 0.001 0.000 0.207 94 L C 2.076 178.890 176.870 -0.093 0.000 1.086 94 L CA 0.810 55.603 54.840 -0.077 0.000 0.760 94 L CB -0.362 41.586 42.059 -0.186 0.000 0.910 94 L HN 0.107 nan 8.230 nan 0.000 0.437 95 F N 0.701 120.602 119.950 -0.082 0.000 2.134 95 F HA -0.207 4.321 4.527 0.001 0.000 0.299 95 F C 2.685 178.494 175.800 0.015 0.000 1.097 95 F CA 1.335 59.295 58.000 -0.066 0.000 1.264 95 F CB -0.164 38.774 39.000 -0.104 0.000 1.001 95 F HN 0.060 nan 8.300 nan 0.000 0.479 96 E N -0.177 120.138 120.200 0.193 0.000 2.106 96 E HA -0.208 4.143 4.350 0.001 0.000 0.192 96 E C 2.250 178.960 176.600 0.183 0.000 0.984 96 E CA 0.824 57.331 56.400 0.177 0.000 0.806 96 E CB -0.484 29.261 29.700 0.075 0.000 0.750 96 E HN 0.395 nan 8.360 nan 0.000 0.458 97 R N 0.602 121.168 120.500 0.110 0.000 2.075 97 R HA -0.051 4.290 4.340 0.001 0.000 0.232 97 R C 2.440 178.873 176.300 0.222 0.000 1.126 97 R CA 0.927 57.071 56.100 0.073 0.000 0.963 97 R CB -0.200 30.083 30.300 -0.028 0.000 0.858 97 R HN 0.087 nan 8.270 nan 0.000 0.435 98 I N -0.359 120.339 120.570 0.213 0.000 2.142 98 I HA -0.291 3.880 4.170 0.001 0.000 0.240 98 I C 2.054 178.316 176.117 0.243 0.000 1.078 98 I CA 1.249 62.723 61.300 0.290 0.000 1.343 98 I CB -0.381 37.634 38.000 0.025 0.000 1.046 98 I HN 0.228 nan 8.210 nan 0.000 0.405 99 Y N 1.561 121.927 120.300 0.110 0.000 2.315 99 Y HA -0.283 4.267 4.550 0.001 0.000 0.288 99 Y C 2.736 178.691 175.900 0.092 0.000 1.154 99 Y CA 1.406 59.569 58.100 0.105 0.000 1.229 99 Y CB -0.300 38.255 38.460 0.158 0.000 0.980 99 Y HN 0.266 nan 8.280 nan 0.000 0.540 100 S N -1.093 114.667 115.700 0.099 0.000 2.555 100 S HA -0.019 4.451 4.470 0.001 0.000 0.230 100 S C 0.844 175.384 174.600 -0.101 0.000 0.978 100 S CA 0.299 58.466 58.200 -0.054 0.000 0.934 100 S CB -1.194 61.880 63.200 -0.211 0.000 0.766 100 S HN 0.445 nan 8.310 nan 0.000 0.533 101 T N -1.361 113.162 114.554 -0.052 0.000 2.943 101 T HA 0.420 4.770 4.350 0.001 0.000 0.284 101 T C 0.255 174.862 174.700 -0.154 0.000 1.015 101 T CA -0.734 61.346 62.100 -0.033 0.000 1.042 101 T CB 1.333 70.148 68.868 -0.088 0.000 1.055 101 T HN -0.065 nan 8.240 nan 0.000 0.500 102 D N 0.206 120.563 120.400 -0.071 0.000 2.144 102 D HA -0.090 4.551 4.640 0.001 0.000 0.199 102 D C 1.887 177.973 176.300 -0.357 0.000 0.984 102 D CA 0.847 54.765 54.000 -0.136 0.000 0.834 102 D CB 0.005 40.844 40.800 0.066 0.000 0.955 102 D HN 0.397 nan 8.370 nan 0.000 0.465 103 L N 1.010 121.739 121.223 -0.824 0.000 2.027 103 L HA -0.015 4.326 4.340 0.001 0.000 0.206 103 L C 2.302 178.868 176.870 -0.507 0.000 1.074 103 L CA 1.996 56.291 54.840 -0.908 0.000 0.745 103 L CB -0.801 40.178 42.059 -1.801 0.000 0.898 103 L HN 0.009 nan 8.230 nan 0.000 0.433 104 G N -1.113 107.498 108.800 -0.315 0.000 2.422 104 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 104 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 104 G C 1.787 176.663 174.900 -0.041 0.000 1.140 104 G CA 0.672 45.799 45.100 0.046 0.000 0.775 104 G HN 0.399 nan 8.290 nan 0.000 0.545 105 R N -0.701 119.707 120.500 -0.153 0.000 2.075 105 R HA -0.003 4.337 4.340 0.001 0.000 0.232 105 R C 2.458 178.723 176.300 -0.058 0.000 1.126 105 R CA 1.146 57.140 56.100 -0.175 0.000 0.963 105 R CB -0.200 29.850 30.300 -0.417 0.000 0.858 105 R HN 0.199 nan 8.270 nan 0.000 0.435 106 M N 0.566 120.108 119.600 -0.097 0.000 2.099 106 M HA -0.138 4.342 4.480 0.001 0.000 0.262 106 M C 2.256 178.503 176.300 -0.089 0.000 1.067 106 M CA 1.094 56.381 55.300 -0.022 0.000 1.124 106 M CB -1.031 31.604 32.600 0.057 0.000 1.353 106 M HN 0.243 nan 8.290 nan 0.000 0.410 107 L N 0.744 121.731 121.223 -0.394 0.000 2.017 107 L HA -0.142 4.198 4.340 0.001 0.000 0.208 107 L C 2.155 178.868 176.870 -0.261 0.000 1.073 107 L CA 1.771 56.166 54.840 -0.743 0.000 0.745 107 L CB -0.935 40.642 42.059 -0.802 0.000 0.894 107 L HN 0.239 nan 8.230 nan 0.000 0.432 108 L N -1.049 120.111 121.223 -0.106 0.000 2.131 108 L HA -0.193 4.148 4.340 0.001 0.000 0.210 108 L C 2.297 179.169 176.870 0.003 0.000 1.092 108 L CA 1.586 56.418 54.840 -0.012 0.000 0.759 108 L CB -1.021 41.087 42.059 0.081 0.000 0.903 108 L HN 0.313 nan 8.230 nan 0.000 0.435 109 T N -1.198 113.376 114.554 0.033 0.000 2.777 109 T HA -0.133 4.218 4.350 0.001 0.000 0.266 109 T C 2.138 176.887 174.700 0.082 0.000 1.040 109 T CA 1.562 63.702 62.100 0.066 0.000 1.141 109 T CB -0.073 68.841 68.868 0.077 0.000 0.868 109 T HN 0.278 nan 8.240 nan 0.000 0.444 110 S N 1.160 116.910 115.700 0.083 0.000 2.382 110 S HA 0.044 4.514 4.470 0.001 0.000 0.228 110 S C 2.031 176.781 174.600 0.251 0.000 1.027 110 S CA 0.762 59.062 58.200 0.166 0.000 0.991 110 S CB -0.371 62.915 63.200 0.143 0.000 0.823 110 S HN 0.403 nan 8.310 nan 0.000 0.469 111 I N 1.026 121.677 120.570 0.134 0.000 2.252 111 I HA -0.117 4.053 4.170 0.001 0.000 0.245 111 I C 2.068 178.242 176.117 0.094 0.000 1.102 111 I CA 0.859 62.236 61.300 0.129 0.000 1.385 111 I CB -0.260 37.772 38.000 0.053 0.000 1.064 111 I HN 0.147 nan 8.210 nan 0.000 0.414 112 V N 0.713 120.669 119.914 0.071 0.000 2.515 112 V HA -0.210 3.910 4.120 0.001 0.000 0.250 112 V C 2.309 178.434 176.094 0.051 0.000 1.058 112 V CA 1.660 64.001 62.300 0.069 0.000 1.064 112 V CB -0.704 31.174 31.823 0.092 0.000 0.675 112 V HN 0.377 nan 8.190 nan 0.000 0.461 113 R N 0.496 121.032 120.500 0.060 0.000 2.276 113 R HA 0.067 4.407 4.340 0.001 0.000 0.203 113 R C 1.804 178.058 176.300 -0.076 0.000 1.017 113 R CA 0.691 56.798 56.100 0.011 0.000 1.010 113 R CB -0.336 29.999 30.300 0.059 0.000 0.900 113 R HN 0.503 nan 8.270 nan 0.000 0.469 114 G N 1.931 110.680 108.800 -0.084 0.000 3.325 114 G HA2 0.050 4.011 3.960 0.001 0.000 0.242 114 G HA3 0.050 4.011 3.960 0.001 0.000 0.242 114 G C 0.222 174.982 174.900 -0.232 0.000 1.120 114 G CA -0.358 44.498 45.100 -0.408 0.000 1.778 114 G HN 0.052 nan 8.290 nan 0.000 0.610 115 I N 0.978 121.473 120.570 -0.124 0.000 2.741 115 I HA 0.049 4.220 4.170 0.001 0.000 0.288 115 I C -1.941 174.294 176.117 0.196 0.000 1.192 115 I CA -2.641 58.682 61.300 0.039 0.000 1.426 115 I CB 0.254 38.246 38.000 -0.012 0.000 1.367 115 I HN 0.029 nan 8.210 nan 0.000 0.563 116 P HA -0.006 nan 4.420 nan 0.000 0.265 116 P C -0.132 177.431 177.300 0.439 0.000 1.193 116 P CA -0.116 63.158 63.100 0.289 0.000 0.765 116 P CB 0.307 32.154 31.700 0.246 0.000 0.823 117 F N 3.290 123.317 119.950 0.130 0.000 2.589 117 F HA 0.085 4.613 4.527 0.001 0.000 0.352 117 F C 0.019 175.794 175.800 -0.042 0.000 1.168 117 F CA -0.037 57.806 58.000 -0.262 0.000 1.353 117 F CB 0.239 38.826 39.000 -0.689 0.000 1.116 117 F HN 0.357 nan 8.300 nan 0.000 0.608 118 W N 5.094 125.399 121.300 -1.659 0.000 1.611 118 W HA 0.394 5.055 4.660 0.001 0.000 0.395 118 W C 0.697 176.597 176.519 -1.031 0.000 0.698 118 W CA -1.017 55.764 57.345 -0.941 0.000 1.845 118 W CB 0.458 29.586 29.460 -0.553 0.000 1.818 118 W HN 0.641 nan 8.180 nan 0.000 0.270 119 G N -0.008 108.486 108.800 -0.510 0.000 4.291 119 G HA2 0.311 4.272 3.960 0.001 0.000 0.304 119 G HA3 0.311 4.272 3.960 0.001 0.000 0.304 119 G C 0.973 175.884 174.900 0.019 0.000 1.264 119 G CA -0.214 44.807 45.100 -0.132 0.000 1.039 119 G HN 0.411 nan 8.290 nan 0.000 0.578 120 G N -0.127 108.636 108.800 -0.061 0.000 3.284 120 G HA2 0.312 4.273 3.960 0.001 0.000 0.236 120 G HA3 0.312 4.273 3.960 0.001 0.000 0.236 120 G C 0.542 175.460 174.900 0.030 0.000 1.158 120 G CA 0.194 45.299 45.100 0.008 0.000 0.774 120 G HN 0.481 nan 8.290 nan 0.000 0.545 121 S N -0.544 115.172 115.700 0.026 0.000 2.608 121 S HA 0.415 4.885 4.470 0.001 0.000 0.291 121 S C 1.818 176.455 174.600 0.061 0.000 1.146 121 S CA 0.300 58.522 58.200 0.036 0.000 1.043 121 S CB 1.379 64.596 63.200 0.029 0.000 1.037 121 S HN 0.256 nan 8.310 nan 0.000 0.520 122 T N 1.646 116.232 114.554 0.054 0.000 3.043 122 T HA 0.237 4.587 4.350 0.001 0.000 0.263 122 T C 0.751 175.481 174.700 0.050 0.000 1.094 122 T CA 0.414 62.548 62.100 0.057 0.000 1.127 122 T CB -0.521 68.375 68.868 0.046 0.000 0.905 122 T HN 0.547 nan 8.240 nan 0.000 0.490 123 I N 4.361 124.957 120.570 0.044 0.000 2.379 123 I HA 0.113 4.284 4.170 0.001 0.000 0.290 123 I C 1.467 177.614 176.117 0.051 0.000 1.063 123 I CA -0.458 60.867 61.300 0.042 0.000 1.351 123 I CB 0.943 38.965 38.000 0.036 0.000 1.410 123 I HN 0.234 nan 8.210 nan 0.000 0.505 124 D N 3.825 124.255 120.400 0.050 0.000 2.351 124 D HA -0.173 4.467 4.640 0.001 0.000 0.216 124 D C 1.181 177.516 176.300 0.059 0.000 0.968 124 D CA 1.236 55.271 54.000 0.058 0.000 0.899 124 D CB -0.077 40.752 40.800 0.049 0.000 0.907 124 D HN 0.632 nan 8.370 nan 0.000 0.514 125 T N -2.898 111.687 114.554 0.051 0.000 3.174 125 T HA 0.214 4.565 4.350 0.001 0.000 0.269 125 T C 0.256 174.990 174.700 0.058 0.000 1.017 125 T CA -0.715 61.416 62.100 0.051 0.000 0.899 125 T CB 0.285 69.175 68.868 0.037 0.000 1.077 125 T HN 0.180 nan 8.240 nan 0.000 0.552 126 E N 1.258 121.496 120.200 0.063 0.000 2.210 126 E HA 0.516 4.867 4.350 0.001 0.000 0.266 126 E C -1.091 175.557 176.600 0.079 0.000 0.883 126 E CA -0.867 55.575 56.400 0.069 0.000 0.761 126 E CB 1.259 30.992 29.700 0.056 0.000 1.156 126 E HN 0.319 nan 8.360 nan 0.000 0.412 127 L N 4.568 125.860 121.223 0.114 0.000 2.289 127 L HA 0.490 4.831 4.340 0.001 0.000 0.285 127 L C -0.079 176.926 176.870 0.226 0.000 1.049 127 L CA -0.371 54.559 54.840 0.151 0.000 0.804 127 L CB 1.089 43.274 42.059 0.210 0.000 1.195 127 L HN 0.473 nan 8.230 nan 0.000 0.428 128 K N 2.870 123.318 120.400 0.080 0.000 2.550 128 K HA 0.322 4.643 4.320 0.001 0.000 0.252 128 K C -1.230 175.057 176.600 -0.522 0.000 0.943 128 K CA -0.610 55.577 56.287 -0.167 0.000 0.806 128 K CB 2.900 35.334 32.500 -0.111 0.000 1.289 128 K HN 0.301 nan 8.250 nan 0.000 0.435 129 V N 5.156 124.370 119.914 -1.167 0.000 2.999 129 V HA 0.155 4.276 4.120 0.001 0.000 0.307 129 V C 0.020 175.818 176.094 -0.493 0.000 1.084 129 V CA 0.187 61.761 62.300 -1.210 0.000 1.155 129 V CB 0.454 31.524 31.823 -1.255 0.000 0.975 129 V HN 0.651 nan 8.190 nan 0.000 0.490 130 I N 5.670 126.063 120.570 -0.295 0.000 2.315 130 I HA 0.266 4.436 4.170 0.001 0.000 0.291 130 I C 1.249 177.318 176.117 -0.080 0.000 1.006 130 I CA -0.397 60.852 61.300 -0.086 0.000 1.265 130 I CB 1.468 39.500 38.000 0.053 0.000 1.387 130 I HN 0.885 nan 8.210 nan 0.000 0.475 131 D N 3.396 123.749 120.400 -0.077 0.000 2.172 131 D HA -0.265 4.375 4.640 0.001 0.000 0.196 131 D C 1.521 177.773 176.300 -0.079 0.000 0.999 131 D CA 2.188 56.131 54.000 -0.095 0.000 0.856 131 D CB -0.595 40.141 40.800 -0.105 0.000 0.934 131 D HN 0.618 nan 8.370 nan 0.000 0.453 132 T N -3.034 111.499 114.554 -0.036 0.000 3.215 132 T HA 0.042 4.393 4.350 0.001 0.000 0.254 132 T C 0.957 175.744 174.700 0.146 0.000 1.149 132 T CA 0.196 62.282 62.100 -0.023 0.000 1.042 132 T CB -0.866 68.017 68.868 0.026 0.000 0.966 132 T HN 0.264 nan 8.240 nan 0.000 0.534 133 N N -0.179 118.585 118.700 0.107 0.000 2.251 133 N HA 0.295 5.035 4.740 0.001 0.000 0.217 133 N C -0.601 174.965 175.510 0.093 0.000 1.124 133 N CA -0.528 52.611 53.050 0.148 0.000 0.843 133 N CB 0.326 38.893 38.487 0.133 0.000 1.024 133 N HN 0.370 nan 8.380 nan 0.000 0.501 134 C N 0.299 119.624 119.300 0.040 0.000 3.108 134 C HA 0.687 5.147 4.460 0.001 0.000 0.321 134 C C -0.335 174.627 174.990 -0.047 0.000 1.357 134 C CA -1.161 57.850 59.018 -0.012 0.000 1.562 134 C CB 1.079 28.789 27.740 -0.051 0.000 2.003 134 C HN 0.222 nan 8.230 nan 0.000 0.460 135 I N -0.464 120.033 120.570 -0.123 0.000 2.828 135 I HA 0.572 4.743 4.170 0.001 0.000 0.302 135 I C -1.192 174.812 176.117 -0.189 0.000 1.101 135 I CA -0.480 60.709 61.300 -0.184 0.000 1.031 135 I CB 1.658 39.463 38.000 -0.325 0.000 1.231 135 I HN 0.417 nan 8.210 nan 0.000 0.427 136 N N 3.479 122.062 118.700 -0.196 0.000 2.462 136 N HA 0.340 5.081 4.740 0.001 0.000 0.242 136 N C -0.746 174.733 175.510 -0.051 0.000 1.010 136 N CA -0.308 52.663 53.050 -0.132 0.000 0.939 136 N CB 2.033 40.358 38.487 -0.270 0.000 1.127 136 N HN 0.411 nan 8.380 nan 0.000 0.509 137 V N 4.081 123.981 119.914 -0.023 0.000 2.455 137 V HA 0.230 4.350 4.120 0.001 0.000 0.273 137 V C 1.097 177.256 176.094 0.108 0.000 1.045 137 V CA -0.552 61.749 62.300 0.002 0.000 0.976 137 V CB 0.579 32.394 31.823 -0.012 0.000 0.993 137 V HN 0.488 nan 8.190 nan 0.000 0.475 138 I N 5.544 126.191 120.570 0.129 0.000 2.533 138 I HA 0.094 4.265 4.170 0.001 0.000 0.284 138 I C 0.591 176.706 176.117 -0.005 0.000 1.109 138 I CA -0.027 61.302 61.300 0.047 0.000 1.412 138 I CB 0.646 38.672 38.000 0.043 0.000 1.396 138 I HN 0.613 nan 8.210 nan 0.000 0.543 139 Q N 7.947 127.707 119.800 -0.067 0.000 2.256 139 Q HA 0.240 4.581 4.340 0.001 0.000 0.232 139 Q C -1.570 174.392 176.000 -0.063 0.000 0.965 139 Q CA -1.824 53.951 55.803 -0.048 0.000 0.908 139 Q CB 0.274 28.980 28.738 -0.053 0.000 1.209 139 Q HN 0.336 nan 8.270 nan 0.000 0.489 140 P HA -0.166 nan 4.420 nan 0.000 0.217 140 P C 0.239 177.501 177.300 -0.063 0.000 1.148 140 P CA 1.465 64.540 63.100 -0.042 0.000 0.828 140 P CB 0.181 31.866 31.700 -0.026 0.000 0.783 141 D N -1.986 118.372 120.400 -0.071 0.000 2.434 141 D HA 0.091 4.732 4.640 0.001 0.000 0.232 141 D C 1.318 177.545 176.300 -0.121 0.000 1.166 141 D CA 0.388 54.340 54.000 -0.081 0.000 0.830 141 D CB -0.822 39.939 40.800 -0.065 0.000 0.960 141 D HN 0.208 nan 8.370 nan 0.000 0.497 142 G N 1.082 109.788 108.800 -0.157 0.000 2.257 142 G HA2 -0.365 3.596 3.960 0.001 0.000 0.267 142 G HA3 -0.365 3.596 3.960 0.001 0.000 0.267 142 G C 0.543 175.205 174.900 -0.398 0.000 0.984 142 G CA 0.757 45.710 45.100 -0.246 0.000 0.626 142 G HN 0.769 nan 8.290 nan 0.000 0.540 143 S N -0.317 115.208 115.700 -0.291 0.000 2.603 143 S HA 0.639 5.109 4.470 0.001 0.000 0.268 143 S C -0.135 174.260 174.600 -0.342 0.000 1.317 143 S CA -0.581 57.437 58.200 -0.303 0.000 1.012 143 S CB 1.073 64.195 63.200 -0.128 0.000 0.926 143 S HN 0.407 nan 8.310 nan 0.000 0.539 144 Y N 0.670 120.949 120.300 -0.034 0.000 2.320 144 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 144 Y C 0.795 176.673 175.900 -0.038 0.000 1.055 144 Y CA -0.764 57.312 58.100 -0.041 0.000 1.143 144 Y CB 1.038 39.466 38.460 -0.053 0.000 1.193 144 Y HN 0.711 nan 8.280 nan 0.000 0.477 145 R N 2.263 122.834 120.500 0.119 0.000 2.288 145 R HA 0.416 4.757 4.340 0.001 0.000 0.326 145 R C -0.425 175.898 176.300 0.039 0.000 0.959 145 R CA -0.419 55.717 56.100 0.060 0.000 0.834 145 R CB 0.901 31.226 30.300 0.041 0.000 1.157 145 R HN 0.722 nan 8.270 nan 0.000 0.470 146 S N 3.097 118.807 115.700 0.018 0.000 2.531 146 S HA 0.039 4.510 4.470 0.001 0.000 0.279 146 S C -0.393 174.205 174.600 -0.005 0.000 1.305 146 S CA -0.165 58.025 58.200 -0.018 0.000 1.058 146 S CB 0.651 63.831 63.200 -0.034 0.000 0.899 146 S HN 0.745 nan 8.310 nan 0.000 0.493 147 E N 3.176 123.361 120.200 -0.024 0.000 2.292 147 E HA 0.297 4.647 4.350 0.001 0.000 0.272 147 E C -1.104 175.508 176.600 0.020 0.000 0.881 147 E CA -0.639 55.773 56.400 0.019 0.000 0.754 147 E CB 1.353 31.077 29.700 0.040 0.000 1.201 147 E HN 0.749 nan 8.360 nan 0.000 0.425 148 E N 3.231 123.485 120.200 0.090 0.000 2.331 148 E HA 0.432 4.782 4.350 0.001 0.000 0.272 148 E C -0.496 176.190 176.600 0.142 0.000 1.036 148 E CA -0.315 56.156 56.400 0.118 0.000 0.864 148 E CB 1.087 30.905 29.700 0.197 0.000 1.035 148 E HN 0.374 nan 8.360 nan 0.000 0.408 149 L N -0.176 121.124 121.223 0.128 0.000 2.540 149 L HA 0.530 4.871 4.340 0.001 0.000 0.256 149 L C -0.424 176.522 176.870 0.128 0.000 1.001 149 L CA -1.058 53.880 54.840 0.162 0.000 0.843 149 L CB 1.602 43.758 42.059 0.162 0.000 1.436 149 L HN 0.221 nan 8.230 nan 0.000 0.410 150 N N 0.563 119.338 118.700 0.125 0.000 2.436 150 N HA 0.308 5.048 4.740 0.001 0.000 0.178 150 N C -0.332 175.216 175.510 0.065 0.000 1.026 150 N CA 0.713 53.820 53.050 0.095 0.000 0.880 150 N CB 0.400 38.936 38.487 0.082 0.000 1.061 150 N HN 0.573 nan 8.380 nan 0.000 0.434 151 L N 0.226 121.485 121.223 0.059 0.000 2.409 151 L HA 0.607 4.948 4.340 0.001 0.000 0.262 151 L C -1.565 175.302 176.870 -0.004 0.000 0.992 151 L CA -0.746 54.105 54.840 0.018 0.000 0.817 151 L CB 2.350 44.449 42.059 0.066 0.000 1.350 151 L HN -0.267 nan 8.230 nan 0.000 0.411 152 V N 5.201 125.045 119.914 -0.117 0.000 2.638 152 V HA 0.539 4.659 4.120 0.001 0.000 0.306 152 V C -0.718 175.412 176.094 0.059 0.000 1.052 152 V CA -0.553 61.696 62.300 -0.085 0.000 0.885 152 V CB 1.947 33.509 31.823 -0.434 0.000 0.999 152 V HN 0.490 nan 8.190 nan 0.000 0.424 153 I N 5.732 126.412 120.570 0.184 0.000 2.330 153 I HA 0.539 4.709 4.170 0.001 0.000 0.289 153 I C -0.197 176.133 176.117 0.355 0.000 1.001 153 I CA -0.158 61.303 61.300 0.270 0.000 1.193 153 I CB 1.299 39.485 38.000 0.310 0.000 1.345 153 I HN 0.545 nan 8.210 nan 0.000 0.461 154 I N 3.581 124.374 120.570 0.372 0.000 2.934 154 I HA 0.673 4.844 4.170 0.001 0.000 0.306 154 I C 0.566 176.883 176.117 0.332 0.000 1.110 154 I CA -0.596 60.912 61.300 0.346 0.000 1.019 154 I CB 2.367 40.572 38.000 0.341 0.000 1.227 154 I HN 0.615 nan 8.210 nan 0.000 0.434 155 G N 4.533 113.394 108.800 0.103 0.000 2.594 155 G HA2 0.327 4.287 3.960 0.001 0.000 0.243 155 G HA3 0.327 4.287 3.960 0.001 0.000 0.243 155 G C -2.626 172.380 174.900 0.177 0.000 1.229 155 G CA -0.752 44.379 45.100 0.050 0.000 0.843 155 G HN 0.435 nan 8.290 nan 0.000 0.578 156 P HA 0.111 nan 4.420 nan 0.000 0.273 156 P C 0.322 177.698 177.300 0.128 0.000 1.250 156 P CA -0.261 62.983 63.100 0.240 0.000 0.793 156 P CB 1.355 33.238 31.700 0.305 0.000 1.011 157 S N -0.310 115.446 115.700 0.094 0.000 2.481 157 S HA 0.385 4.855 4.470 0.001 0.000 0.267 157 S C 1.857 176.477 174.600 0.032 0.000 1.174 157 S CA 0.222 58.444 58.200 0.037 0.000 1.027 157 S CB -0.386 62.835 63.200 0.036 0.000 1.117 157 S HN 0.472 nan 8.310 nan 0.000 0.495 158 A N 0.867 123.715 122.820 0.047 0.000 1.896 158 A HA -0.125 4.196 4.320 0.001 0.000 0.220 158 A C 0.982 178.517 177.584 -0.082 0.000 1.206 158 A CA 2.130 54.230 52.037 0.106 0.000 0.647 158 A CB -1.043 18.103 19.000 0.244 0.000 0.828 158 A HN 0.774 nan 8.150 nan 0.000 0.455 159 D N -0.568 119.690 120.400 -0.237 0.000 2.336 159 D HA 0.315 4.955 4.640 0.001 0.000 0.249 159 D C 0.966 177.073 176.300 -0.323 0.000 1.213 159 D CA -0.221 53.387 54.000 -0.654 0.000 0.870 159 D CB 0.208 40.730 40.800 -0.462 0.000 1.076 159 D HN 0.333 nan 8.370 nan 0.000 0.483 160 I N 3.826 124.179 120.570 -0.362 0.000 2.286 160 I HA -0.231 3.940 4.170 0.001 0.000 0.248 160 I C 1.859 177.815 176.117 -0.270 0.000 1.115 160 I CA 0.879 62.025 61.300 -0.256 0.000 1.392 160 I CB -0.130 37.606 38.000 -0.440 0.000 1.065 160 I HN 0.582 nan 8.210 nan 0.000 0.418 161 I N -1.451 118.859 120.570 -0.434 0.000 3.855 161 I HA 0.102 4.272 4.170 0.001 0.000 0.327 161 I C 0.932 176.733 176.117 -0.528 0.000 1.359 161 I CA -0.088 60.799 61.300 -0.688 0.000 1.142 161 I CB -0.360 37.209 38.000 -0.719 0.000 1.041 161 I HN 0.151 nan 8.210 nan 0.000 0.403 162 Q N 2.469 122.176 119.800 -0.154 0.000 2.490 162 Q HA 0.297 4.638 4.340 0.001 0.000 0.226 162 Q C -1.312 174.866 176.000 0.297 0.000 1.132 162 Q CA -0.637 55.252 55.803 0.142 0.000 0.928 162 Q CB 0.363 29.175 28.738 0.122 0.000 1.299 162 Q HN 0.271 nan 8.270 nan 0.000 0.528 163 F N 2.688 122.861 119.950 0.373 0.000 2.385 163 F HA 0.463 4.990 4.527 0.001 0.000 0.336 163 F C 0.472 176.407 175.800 0.225 0.000 1.100 163 F CA -0.956 57.237 58.000 0.321 0.000 1.116 163 F CB 0.995 40.248 39.000 0.421 0.000 1.166 163 F HN 0.571 nan 8.300 nan 0.000 0.511 164 E N 0.019 120.413 120.200 0.323 0.000 2.422 164 E HA 0.377 4.728 4.350 0.001 0.000 0.280 164 E C -2.112 174.523 176.600 0.058 0.000 1.091 164 E CA -1.030 55.405 56.400 0.058 0.000 0.849 164 E CB 1.491 31.285 29.700 0.156 0.000 1.353 164 E HN 0.552 nan 8.360 nan 0.000 0.449 165 C N 2.312 121.589 119.300 -0.038 0.000 2.251 165 C HA 0.588 5.049 4.460 0.001 0.000 0.323 165 C C -0.517 174.491 174.990 0.031 0.000 1.241 165 C CA -0.189 58.842 59.018 0.022 0.000 1.601 165 C CB -0.837 26.908 27.740 0.009 0.000 2.251 165 C HN 0.631 nan 8.230 nan 0.000 0.488 166 K N 3.927 124.367 120.400 0.067 0.000 2.352 166 K HA 0.914 5.235 4.320 0.001 0.000 0.240 166 K C -0.910 175.696 176.600 0.011 0.000 1.017 166 K CA -0.294 56.000 56.287 0.012 0.000 0.851 166 K CB 1.872 34.349 32.500 -0.038 0.000 1.261 166 K HN 0.681 nan 8.250 nan 0.000 0.451 167 S N -0.248 115.388 115.700 -0.106 0.000 2.567 167 S HA 0.514 4.985 4.470 0.001 0.000 0.270 167 S C -1.086 173.356 174.600 -0.263 0.000 1.152 167 S CA -1.025 57.106 58.200 -0.115 0.000 0.835 167 S CB 0.259 63.521 63.200 0.103 0.000 1.115 167 S HN 0.403 nan 8.310 nan 0.000 0.459 168 F N 1.554 121.544 119.950 0.068 0.000 2.429 168 F HA 0.628 5.156 4.527 0.001 0.000 0.348 168 F C 1.442 177.293 175.800 0.084 0.000 1.109 168 F CA 0.683 58.706 58.000 0.038 0.000 1.232 168 F CB 0.785 39.793 39.000 0.013 0.000 1.157 168 F HN 0.976 nan 8.300 nan 0.000 0.564 169 G N 0.538 109.483 108.800 0.240 0.000 2.535 169 G HA2 0.367 4.327 3.960 0.001 0.000 0.303 169 G HA3 0.367 4.327 3.960 0.001 0.000 0.303 169 G C -1.682 173.348 174.900 0.217 0.000 1.237 169 G CA -0.300 44.919 45.100 0.198 0.000 0.986 169 G HN 0.680 nan 8.290 nan 0.000 0.494 170 H N -1.642 117.490 119.070 0.103 0.000 2.676 170 H HA 0.427 4.984 4.556 0.001 0.000 0.352 170 H C 0.888 176.252 175.328 0.061 0.000 1.193 170 H CA -0.477 55.621 56.048 0.083 0.000 1.243 170 H CB 1.920 31.733 29.762 0.086 0.000 1.751 170 H HN 0.390 nan 8.280 nan 0.000 0.567 171 E N 1.100 121.114 120.200 -0.310 0.000 2.285 171 E HA 0.006 4.357 4.350 0.001 0.000 0.194 171 E C 0.961 177.600 176.600 0.064 0.000 0.997 171 E CA 0.954 57.294 56.400 -0.100 0.000 0.845 171 E CB 0.473 30.074 29.700 -0.165 0.000 0.782 171 E HN 0.276 nan 8.360 nan 0.000 0.491 172 V N -0.909 119.155 119.914 0.250 0.000 3.193 172 V HA 0.231 4.351 4.120 0.001 0.000 0.237 172 V C -0.244 175.953 176.094 0.170 0.000 1.447 172 V CA -0.146 62.272 62.300 0.196 0.000 1.227 172 V CB 0.280 32.202 31.823 0.166 0.000 1.040 172 V HN 0.045 nan 8.190 nan 0.000 0.458 173 L N 2.529 123.880 121.223 0.214 0.000 2.380 173 L HA 0.363 4.704 4.340 0.001 0.000 0.273 173 L C -0.299 176.601 176.870 0.050 0.000 1.138 173 L CA 0.109 54.938 54.840 -0.018 0.000 0.832 173 L CB 0.415 42.297 42.059 -0.294 0.000 1.124 173 L HN 0.315 nan 8.230 nan 0.000 0.454 174 N N 3.324 122.032 118.700 0.012 0.000 2.949 174 N HA 0.241 4.982 4.740 0.001 0.000 0.243 174 N C 0.947 176.498 175.510 0.067 0.000 1.113 174 N CA -0.262 52.831 53.050 0.073 0.000 0.980 174 N CB 0.650 39.194 38.487 0.095 0.000 1.256 174 N HN 0.532 nan 8.380 nan 0.000 0.508 175 L N -0.256 121.023 121.223 0.093 0.000 2.081 175 L HA -0.218 4.122 4.340 0.001 0.000 0.212 175 L C 2.247 179.232 176.870 0.192 0.000 1.080 175 L CA 1.403 56.330 54.840 0.144 0.000 0.754 175 L CB -0.870 41.313 42.059 0.206 0.000 0.893 175 L HN 0.567 nan 8.230 nan 0.000 0.433 176 T N -3.340 111.318 114.554 0.174 0.000 3.085 176 T HA -0.044 4.306 4.350 0.001 0.000 0.263 176 T C 1.609 176.422 174.700 0.188 0.000 1.127 176 T CA 0.457 62.662 62.100 0.176 0.000 1.103 176 T CB -0.028 68.924 68.868 0.141 0.000 0.921 176 T HN 0.336 nan 8.240 nan 0.000 0.510 177 R N 0.841 121.479 120.500 0.230 0.000 2.566 177 R HA 0.240 4.580 4.340 0.001 0.000 0.388 177 R C 0.353 176.965 176.300 0.520 0.000 0.989 177 R CA 0.069 56.395 56.100 0.376 0.000 1.164 177 R CB 0.404 30.908 30.300 0.341 0.000 1.459 177 R HN 0.442 nan 8.270 nan 0.000 0.553 178 N N -0.913 117.980 118.700 0.321 0.000 2.238 178 N HA 0.102 4.843 4.740 0.001 0.000 0.235 178 N C 0.872 176.546 175.510 0.273 0.000 1.209 178 N CA 0.402 53.575 53.050 0.206 0.000 0.879 178 N CB 1.187 39.599 38.487 -0.124 0.000 1.136 178 N HN 0.123 nan 8.380 nan 0.000 0.517 179 G N -0.100 108.970 108.800 0.450 0.000 2.205 179 G HA2 -0.392 3.568 3.960 0.001 0.000 0.261 179 G HA3 -0.392 3.568 3.960 0.001 0.000 0.261 179 G C 0.477 175.653 174.900 0.461 0.000 0.980 179 G CA 0.606 46.028 45.100 0.537 0.000 0.632 179 G HN 0.299 nan 8.290 nan 0.000 0.533 180 Y N 0.788 121.189 120.300 0.167 0.000 2.153 180 Y HA 0.363 4.914 4.550 0.001 0.000 0.289 180 Y C 2.251 178.297 175.900 0.243 0.000 1.127 180 Y CA 1.602 59.820 58.100 0.197 0.000 1.131 180 Y CB -0.685 37.890 38.460 0.192 0.000 0.995 180 Y HN 1.406 nan 8.280 nan 0.000 0.505 181 G N -0.294 108.738 108.800 0.388 0.000 2.758 181 G HA2 0.116 4.077 3.960 0.001 0.000 0.686 181 G HA3 0.116 4.077 3.960 0.001 0.000 0.686 181 G C -0.563 174.494 174.900 0.261 0.000 1.389 181 G CA -0.307 44.953 45.100 0.268 0.000 0.845 181 G HN 0.830 nan 8.290 nan 0.000 0.572 182 S N -1.365 114.466 115.700 0.218 0.000 2.547 182 S HA 0.756 5.226 4.470 0.001 0.000 0.270 182 S C -0.263 174.464 174.600 0.211 0.000 1.150 182 S CA 0.082 58.419 58.200 0.227 0.000 0.850 182 S CB 1.648 64.992 63.200 0.240 0.000 1.118 182 S HN 1.661 nan 8.310 nan 0.000 0.461 183 T N 3.458 118.153 114.554 0.235 0.000 2.866 183 T HA 0.131 4.481 4.350 0.001 0.000 0.293 183 T C -0.316 174.531 174.700 0.246 0.000 1.005 183 T CA 0.311 62.539 62.100 0.213 0.000 1.162 183 T CB -0.100 68.919 68.868 0.252 0.000 0.968 183 T HN 0.475 nan 8.240 nan 0.000 0.530 184 Q N 2.414 122.297 119.800 0.137 0.000 2.271 184 Q HA 0.317 4.657 4.340 0.001 0.000 0.258 184 Q C -1.049 174.988 176.000 0.061 0.000 0.936 184 Q CA -0.346 55.548 55.803 0.152 0.000 0.909 184 Q CB 1.307 30.110 28.738 0.108 0.000 1.253 184 Q HN 0.631 nan 8.270 nan 0.000 0.440 185 Y N 2.067 122.404 120.300 0.063 0.000 2.356 185 Y HA 0.410 4.961 4.550 0.001 0.000 0.334 185 Y C 0.220 176.172 175.900 0.087 0.000 0.958 185 Y CA -0.502 57.649 58.100 0.085 0.000 1.196 185 Y CB 0.894 39.383 38.460 0.048 0.000 1.137 185 Y HN 0.422 nan 8.280 nan 0.000 0.485 186 I N 4.760 125.451 120.570 0.201 0.000 2.304 186 I HA 0.343 4.513 4.170 0.001 0.000 0.291 186 I C 0.138 176.409 176.117 0.257 0.000 1.018 186 I CA -0.606 60.804 61.300 0.182 0.000 1.260 186 I CB 0.755 38.814 38.000 0.098 0.000 1.390 186 I HN 0.423 nan 8.210 nan 0.000 0.475 187 R N 6.020 126.686 120.500 0.276 0.000 2.267 187 R HA 0.493 4.834 4.340 0.001 0.000 0.319 187 R C -1.105 175.425 176.300 0.383 0.000 1.067 187 R CA -0.027 56.268 56.100 0.325 0.000 0.936 187 R CB 0.715 31.197 30.300 0.303 0.000 1.006 187 R HN 0.463 nan 8.270 nan 0.000 0.452 188 F N 0.728 120.749 119.950 0.118 0.000 2.703 188 F HA 0.312 4.840 4.527 0.001 0.000 0.308 188 F C -1.454 174.312 175.800 -0.058 0.000 1.126 188 F CA -0.571 57.240 58.000 -0.314 0.000 0.959 188 F CB 2.073 40.892 39.000 -0.302 0.000 1.297 188 F HN 0.342 nan 8.300 nan 0.000 0.441 189 S N 4.945 119.728 115.700 -1.528 0.000 2.614 189 S HA 0.547 5.017 4.470 0.001 0.000 0.288 189 S C -2.510 171.487 174.600 -1.005 0.000 1.137 189 S CA -1.380 56.470 58.200 -0.584 0.000 0.992 189 S CB 2.024 65.390 63.200 0.277 0.000 1.026 189 S HN 0.504 nan 8.310 nan 0.000 0.486 190 P HA 0.194 nan 4.420 nan 0.000 0.249 190 P C 0.002 177.198 177.300 -0.172 0.000 1.229 190 P CA 0.252 63.181 63.100 -0.284 0.000 0.788 190 P CB 0.183 31.787 31.700 -0.159 0.000 1.072 191 D N -0.597 119.729 120.400 -0.124 0.000 2.340 191 D HA 0.109 4.750 4.640 0.001 0.000 0.220 191 D C 0.263 176.148 176.300 -0.692 0.000 1.039 191 D CA 0.677 54.470 54.000 -0.345 0.000 0.866 191 D CB 0.041 40.645 40.800 -0.327 0.000 0.913 191 D HN 0.228 nan 8.370 nan 0.000 0.523 192 F N -0.754 119.133 119.950 -0.106 0.000 2.629 192 F HA 0.480 5.007 4.527 0.001 0.000 0.316 192 F C 0.391 176.191 175.800 -0.000 0.000 1.081 192 F CA -0.873 57.059 58.000 -0.112 0.000 0.954 192 F CB 2.248 41.090 39.000 -0.264 0.000 1.337 192 F HN -0.463 nan 8.300 nan 0.000 0.474 193 T N 0.407 115.087 114.554 0.210 0.000 2.792 193 T HA 0.669 5.020 4.350 0.001 0.000 0.303 193 T C -1.866 172.923 174.700 0.149 0.000 1.310 193 T CA -0.602 61.668 62.100 0.284 0.000 1.007 193 T CB 0.758 69.908 68.868 0.470 0.000 1.335 193 T HN 0.250 nan 8.240 nan 0.000 0.504 194 F N 0.894 121.057 119.950 0.354 0.000 2.422 194 F HA 0.678 5.205 4.527 0.001 0.000 0.333 194 F C 1.119 177.154 175.800 0.392 0.000 1.095 194 F CA -0.712 57.482 58.000 0.324 0.000 1.038 194 F CB 1.422 40.608 39.000 0.310 0.000 1.156 194 F HN 0.637 nan 8.300 nan 0.000 0.483 195 G N 1.693 110.795 108.800 0.503 0.000 2.367 195 G HA2 0.601 4.562 3.960 0.001 0.000 0.314 195 G HA3 0.601 4.562 3.960 0.001 0.000 0.314 195 G C -1.463 173.687 174.900 0.418 0.000 1.130 195 G CA -0.450 44.905 45.100 0.424 0.000 0.864 195 G HN 0.566 nan 8.290 nan 0.000 0.486 196 F N -0.909 119.166 119.950 0.209 0.000 2.675 196 F HA 0.818 5.345 4.527 0.001 0.000 0.324 196 F C -0.449 175.461 175.800 0.184 0.000 1.106 196 F CA -1.582 56.523 58.000 0.176 0.000 0.970 196 F CB 1.374 40.461 39.000 0.144 0.000 1.385 196 F HN 0.407 nan 8.300 nan 0.000 0.489 197 E N 0.132 120.530 120.200 0.329 0.000 2.244 197 E HA 0.633 4.983 4.350 0.001 0.000 0.266 197 E C -1.281 175.522 176.600 0.339 0.000 0.914 197 E CA -0.743 55.791 56.400 0.222 0.000 0.794 197 E CB 2.174 31.970 29.700 0.161 0.000 1.210 197 E HN 0.594 nan 8.360 nan 0.000 0.414 198 E N 0.142 120.522 120.200 0.301 0.000 2.348 198 E HA 0.318 4.668 4.350 0.001 0.000 0.270 198 E C -2.050 174.717 176.600 0.279 0.000 1.255 198 E CA -0.411 56.141 56.400 0.254 0.000 0.915 198 E CB 1.284 31.136 29.700 0.254 0.000 1.395 198 E HN 0.244 nan 8.360 nan 0.000 0.402 199 S N 1.241 117.046 115.700 0.174 0.000 2.198 199 S HA 0.228 4.699 4.470 0.001 0.000 0.274 199 S C -1.628 173.043 174.600 0.119 0.000 0.714 199 S CA -0.563 57.749 58.200 0.187 0.000 0.863 199 S CB -0.528 62.798 63.200 0.209 0.000 1.258 199 S HN 0.529 nan 8.310 nan 0.000 0.412 200 L N 4.704 125.986 121.223 0.099 0.000 2.562 200 L HA 0.298 4.639 4.340 0.001 0.000 0.271 200 L C 0.862 177.784 176.870 0.086 0.000 1.167 200 L CA 0.323 55.214 54.840 0.086 0.000 0.917 200 L CB 0.154 42.269 42.059 0.094 0.000 1.187 200 L HN 0.591 nan 8.230 nan 0.000 0.482 201 E N 2.661 122.902 120.200 0.068 0.000 2.573 201 E HA 0.518 4.869 4.350 0.001 0.000 0.218 201 E C 0.364 176.991 176.600 0.046 0.000 0.777 201 E CA -0.594 55.840 56.400 0.058 0.000 0.970 201 E CB 1.193 30.925 29.700 0.053 0.000 1.666 201 E HN 0.240 nan 8.360 nan 0.000 0.384 202 V N -0.317 119.619 119.914 0.038 0.000 3.668 202 V HA 0.104 4.224 4.120 0.001 0.000 0.199 202 V C 0.488 176.597 176.094 0.025 0.000 1.241 202 V CA 0.524 62.842 62.300 0.030 0.000 1.308 202 V CB 0.052 31.891 31.823 0.027 0.000 1.411 202 V HN 0.428 nan 8.190 nan 0.000 0.535 203 D N 0.346 120.760 120.400 0.023 0.000 3.239 203 D HA 0.169 4.809 4.640 0.001 0.000 0.265 203 D C 0.593 176.904 176.300 0.019 0.000 1.442 203 D CA 1.571 55.583 54.000 0.019 0.000 1.178 203 D CB 0.947 41.757 40.800 0.016 0.000 1.198 203 D HN 0.549 nan 8.370 nan 0.000 0.366 204 T N -0.398 114.167 114.554 0.019 0.000 3.038 204 T HA 0.568 4.919 4.350 0.001 0.000 0.344 204 T C -0.721 173.991 174.700 0.020 0.000 1.054 204 T CA -0.737 61.374 62.100 0.018 0.000 1.092 204 T CB 0.615 69.491 68.868 0.015 0.000 1.031 204 T HN -0.036 nan 8.240 nan 0.000 0.482 205 N N 2.895 121.609 118.700 0.023 0.000 3.054 205 N HA 0.217 4.957 4.740 0.001 0.000 0.182 205 N C -2.847 172.679 175.510 0.027 0.000 1.267 205 N CA -0.679 52.385 53.050 0.023 0.000 1.495 205 N CB 0.978 39.480 38.487 0.024 0.000 1.612 205 N HN 0.497 nan 8.380 nan 0.000 0.625 206 P HA 0.234 nan 4.420 nan 0.000 0.239 206 P C 0.802 178.115 177.300 0.022 0.000 1.880 206 P CA -0.368 62.750 63.100 0.030 0.000 1.088 206 P CB 0.579 32.300 31.700 0.034 0.000 1.721 207 L N 0.906 122.140 121.223 0.018 0.000 2.043 207 L HA -0.160 4.181 4.340 0.001 0.000 0.212 207 L C 1.812 178.687 176.870 0.009 0.000 1.075 207 L CA 1.957 56.804 54.840 0.012 0.000 0.752 207 L CB -0.625 41.440 42.059 0.010 0.000 0.891 207 L HN 0.069 nan 8.230 nan 0.000 0.432 208 L N -0.696 120.533 121.223 0.009 0.000 2.599 208 L HA 0.282 4.622 4.340 0.001 0.000 0.230 208 L C 1.083 177.954 176.870 0.002 0.000 1.141 208 L CA 0.156 54.997 54.840 0.002 0.000 0.877 208 L CB -1.115 40.943 42.059 -0.001 0.000 1.009 208 L HN 0.514 nan 8.230 nan 0.000 0.447 209 G N 0.064 108.871 108.800 0.012 0.000 2.795 209 G HA2 -0.084 3.876 3.960 0.001 0.000 0.664 209 G HA3 -0.084 3.876 3.960 0.001 0.000 0.664 209 G C -0.186 174.731 174.900 0.027 0.000 1.381 209 G CA -0.589 44.521 45.100 0.016 0.000 0.853 209 G HN 0.368 nan 8.290 nan 0.000 0.545 210 A N 0.005 122.849 122.820 0.041 0.000 2.386 210 A HA 0.756 5.076 4.320 0.001 0.000 0.248 210 A C 1.345 178.951 177.584 0.037 0.000 1.082 210 A CA 1.119 53.199 52.037 0.072 0.000 0.789 210 A CB 0.300 19.359 19.000 0.098 0.000 1.025 210 A HN 2.448 nan 8.150 nan 0.000 0.490 211 G N 0.393 109.244 108.800 0.085 0.000 2.569 211 G HA2 0.470 4.431 3.960 0.001 0.000 0.249 211 G HA3 0.470 4.431 3.960 0.001 0.000 0.249 211 G C -0.353 174.387 174.900 -0.266 0.000 1.216 211 G CA -0.607 44.405 45.100 -0.147 0.000 0.845 211 G HN 0.716 nan 8.290 nan 0.000 0.568 212 K N 0.862 120.917 120.400 -0.575 0.000 2.316 212 K HA 0.443 4.763 4.320 0.001 0.000 0.267 212 K C -1.215 174.889 176.600 -0.826 0.000 1.025 212 K CA -0.181 55.828 56.287 -0.463 0.000 0.896 212 K CB 1.392 33.722 32.500 -0.284 0.000 1.124 212 K HN 0.340 nan 8.250 nan 0.000 0.451 213 F N 0.781 120.359 119.950 -0.621 0.000 2.639 213 F HA 0.696 5.223 4.527 0.001 0.000 0.339 213 F C 0.139 175.432 175.800 -0.845 0.000 1.071 213 F CA -1.168 56.348 58.000 -0.807 0.000 0.994 213 F CB 1.487 39.940 39.000 -0.912 0.000 1.341 213 F HN 0.402 nan 8.300 nan 0.000 0.498 214 A N 0.118 122.667 122.820 -0.452 0.000 2.374 214 A HA 0.691 5.012 4.320 0.001 0.000 0.317 214 A C -0.785 176.974 177.584 0.292 0.000 1.094 214 A CA -0.650 51.255 52.037 -0.220 0.000 0.765 214 A CB 0.835 19.307 19.000 -0.879 0.000 1.268 214 A HN 0.642 nan 8.150 nan 0.000 0.438 215 T N 1.816 116.707 114.554 0.561 0.000 2.851 215 T HA 0.180 4.531 4.350 0.001 0.000 0.298 215 T C -0.075 174.950 174.700 0.543 0.000 0.977 215 T CA 0.276 62.727 62.100 0.584 0.000 1.126 215 T CB 0.344 69.527 68.868 0.524 0.000 0.916 215 T HN 0.639 nan 8.240 nan 0.000 0.529 216 D N 3.904 124.596 120.400 0.488 0.000 2.401 216 D HA 0.104 4.744 4.640 0.001 0.000 0.254 216 D C -1.488 175.026 176.300 0.357 0.000 1.192 216 D CA -2.149 52.145 54.000 0.489 0.000 0.885 216 D CB 1.488 42.485 40.800 0.329 0.000 1.147 216 D HN 0.139 nan 8.370 nan 0.000 0.478 217 P HA -0.123 nan 4.420 nan 0.000 0.218 217 P C 0.849 178.239 177.300 0.151 0.000 1.146 217 P CA 1.315 64.585 63.100 0.284 0.000 0.813 217 P CB 0.191 31.979 31.700 0.147 0.000 0.778 218 A N -0.849 121.971 122.820 -0.000 0.000 2.015 218 A HA -0.118 4.203 4.320 0.001 0.000 0.219 218 A C 2.239 179.767 177.584 -0.093 0.000 1.163 218 A CA 1.466 53.389 52.037 -0.189 0.000 0.646 218 A CB -1.505 17.178 19.000 -0.529 0.000 0.806 218 A HN 0.058 nan 8.150 nan 0.000 0.448 219 V N -0.591 119.359 119.914 0.060 0.000 2.379 219 V HA -0.171 3.950 4.120 0.001 0.000 0.245 219 V C 2.691 178.864 176.094 0.131 0.000 1.044 219 V CA 2.335 64.748 62.300 0.188 0.000 1.036 219 V CB -1.156 30.823 31.823 0.260 0.000 0.664 219 V HN 0.568 nan 8.190 nan 0.000 0.453 220 T N 0.669 115.346 114.554 0.204 0.000 2.788 220 T HA -0.170 4.180 4.350 0.001 0.000 0.268 220 T C 1.854 176.617 174.700 0.105 0.000 1.044 220 T CA 1.709 63.987 62.100 0.297 0.000 1.139 220 T CB -0.274 68.945 68.868 0.584 0.000 0.867 220 T HN 0.271 nan 8.240 nan 0.000 0.454 221 L N 1.289 122.392 121.223 -0.199 0.000 2.072 221 L HA 0.276 4.617 4.340 0.001 0.000 0.205 221 L C 2.601 179.191 176.870 -0.467 0.000 1.079 221 L CA 1.573 56.015 54.840 -0.663 0.000 0.752 221 L CB -1.067 40.389 42.059 -1.005 0.000 0.906 221 L HN 0.193 nan 8.230 nan 0.000 0.436 222 A N -1.210 121.355 122.820 -0.425 0.000 1.908 222 A HA -0.327 3.994 4.320 0.001 0.000 0.218 222 A C 2.247 179.588 177.584 -0.405 0.000 1.181 222 A CA 1.912 53.565 52.037 -0.642 0.000 0.627 222 A CB -1.110 17.212 19.000 -1.130 0.000 0.818 222 A HN 0.729 nan 8.150 nan 0.000 0.445 223 H N -0.457 118.463 119.070 -0.251 0.000 2.265 223 H HA -0.177 4.379 4.556 0.001 0.000 0.295 223 H C 2.239 177.482 175.328 -0.142 0.000 1.084 223 H CA 2.336 58.312 56.048 -0.120 0.000 1.261 223 H CB 0.008 29.817 29.762 0.078 0.000 1.360 223 H HN 0.390 nan 8.280 nan 0.000 0.487 224 Q N 0.185 120.018 119.800 0.056 0.000 2.135 224 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 224 Q C 2.702 178.634 176.000 -0.113 0.000 0.981 224 Q CA 1.239 57.055 55.803 0.022 0.000 0.856 224 Q CB -0.277 28.453 28.738 -0.013 0.000 0.902 224 Q HN 0.559 nan 8.270 nan 0.000 0.425 225 L N -0.122 120.960 121.223 -0.236 0.000 2.201 225 L HA -0.108 4.233 4.340 0.001 0.000 0.212 225 L C 2.299 179.008 176.870 -0.268 0.000 1.105 225 L CA 0.544 55.239 54.840 -0.241 0.000 0.775 225 L CB -0.316 41.545 42.059 -0.329 0.000 0.913 225 L HN 0.158 nan 8.230 nan 0.000 0.440 226 I N -1.153 119.196 120.570 -0.368 0.000 2.252 226 I HA -0.283 3.887 4.170 0.001 0.000 0.245 226 I C 2.601 178.314 176.117 -0.673 0.000 1.102 226 I CA 0.906 61.921 61.300 -0.474 0.000 1.385 226 I CB -0.450 37.268 38.000 -0.471 0.000 1.064 226 I HN 0.308 nan 8.210 nan 0.000 0.414 227 H N 0.712 119.530 119.070 -0.420 0.000 2.353 227 H HA -0.094 4.462 4.556 0.001 0.000 0.300 227 H C 2.344 177.560 175.328 -0.186 0.000 1.090 227 H CA 1.623 57.491 56.048 -0.301 0.000 1.327 227 H CB -0.209 29.463 29.762 -0.150 0.000 1.383 227 H HN 0.356 nan 8.280 nan 0.000 0.508 228 A N 0.662 123.467 122.820 -0.024 0.000 1.902 228 A HA -0.100 4.220 4.320 0.001 0.000 0.217 228 A C 2.852 180.464 177.584 0.047 0.000 1.181 228 A CA 1.579 53.632 52.037 0.027 0.000 0.623 228 A CB -1.152 17.855 19.000 0.012 0.000 0.818 228 A HN 0.469 nan 8.150 nan 0.000 0.443 229 G N -0.654 108.124 108.800 -0.037 0.000 2.491 229 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 229 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 229 G C 1.361 176.387 174.900 0.209 0.000 1.180 229 G CA 1.319 46.463 45.100 0.074 0.000 0.774 229 G HN 0.796 nan 8.290 nan 0.000 0.562 230 H N 0.149 119.265 119.070 0.078 0.000 2.353 230 H HA -0.039 4.517 4.556 0.001 0.000 0.298 230 H C 2.993 178.388 175.328 0.113 0.000 1.103 230 H CA 1.210 57.282 56.048 0.039 0.000 1.293 230 H CB 0.058 29.800 29.762 -0.034 0.000 1.372 230 H HN 0.270 nan 8.280 nan 0.000 0.501 231 R N 0.354 121.003 120.500 0.248 0.000 2.119 231 R HA -0.013 4.327 4.340 0.001 0.000 0.222 231 R C 2.271 178.696 176.300 0.208 0.000 1.088 231 R CA 0.580 56.801 56.100 0.203 0.000 0.984 231 R CB -0.021 30.377 30.300 0.164 0.000 0.884 231 R HN 0.272 nan 8.270 nan 0.000 0.447 232 L N -0.630 120.717 121.223 0.207 0.000 2.141 232 L HA -0.138 4.203 4.340 0.001 0.000 0.209 232 L C 1.202 178.092 176.870 0.034 0.000 1.094 232 L CA 1.134 56.045 54.840 0.117 0.000 0.763 232 L CB -0.070 42.036 42.059 0.078 0.000 0.908 232 L HN 0.194 nan 8.230 nan 0.000 0.437 233 Y N -0.258 120.150 120.300 0.180 0.000 2.461 233 Y HA 0.233 4.783 4.550 0.001 0.000 0.277 233 Y C 1.658 177.762 175.900 0.339 0.000 1.182 233 Y CA 0.169 58.419 58.100 0.250 0.000 1.276 233 Y CB -0.065 38.560 38.460 0.275 0.000 1.087 233 Y HN 0.196 nan 8.280 nan 0.000 0.519 234 G N 2.001 111.008 108.800 0.345 0.000 2.305 234 G HA2 -0.309 3.652 3.960 0.001 0.000 0.287 234 G HA3 -0.309 3.652 3.960 0.001 0.000 0.287 234 G C 0.546 175.524 174.900 0.130 0.000 1.036 234 G CA 0.882 46.159 45.100 0.296 0.000 0.887 234 G HN 0.692 nan 8.290 nan 0.000 0.505 235 I N -3.350 117.163 120.570 -0.096 0.000 3.707 235 I HA 0.758 4.929 4.170 0.001 0.000 0.330 235 I C 0.949 176.684 176.117 -0.637 0.000 1.572 235 I CA -0.293 60.496 61.300 -0.851 0.000 1.104 235 I CB 0.366 38.030 38.000 -0.559 0.000 1.240 235 I HN 0.301 nan 8.210 nan 0.000 0.475 236 A N 1.868 124.553 122.820 -0.224 0.000 2.366 236 A HA 0.629 4.950 4.320 0.001 0.000 0.249 236 A C 0.030 177.518 177.584 -0.160 0.000 1.084 236 A CA -0.099 51.855 52.037 -0.138 0.000 0.794 236 A CB 0.447 19.467 19.000 0.033 0.000 1.034 236 A HN 0.345 nan 8.150 nan 0.000 0.491 237 I N 1.874 122.274 120.570 -0.282 0.000 2.392 237 I HA 0.162 4.333 4.170 0.001 0.000 0.295 237 I C 0.480 176.497 176.117 -0.168 0.000 0.985 237 I CA -0.813 60.243 61.300 -0.406 0.000 1.221 237 I CB 1.010 38.509 38.000 -0.835 0.000 1.366 237 I HN 0.709 nan 8.210 nan 0.000 0.467 238 N N 8.663 127.320 118.700 -0.070 0.000 2.357 238 N HA -0.006 4.735 4.740 0.001 0.000 0.257 238 N C -1.589 173.914 175.510 -0.011 0.000 1.250 238 N CA -0.725 52.327 53.050 0.003 0.000 0.862 238 N CB 1.140 39.655 38.487 0.047 0.000 1.066 238 N HN 0.348 nan 8.380 nan 0.000 0.468 239 P HA -0.099 nan 4.420 nan 0.000 0.234 239 P C 0.386 177.692 177.300 0.009 0.000 1.167 239 P CA 0.799 63.905 63.100 0.010 0.000 0.763 239 P CB 0.085 31.798 31.700 0.021 0.000 0.835 240 N N -0.492 118.213 118.700 0.009 0.000 2.494 240 N HA -0.087 4.654 4.740 0.001 0.000 0.182 240 N C 0.684 176.184 175.510 -0.016 0.000 1.076 240 N CA 0.435 53.486 53.050 0.001 0.000 0.908 240 N CB -0.636 37.855 38.487 0.006 0.000 0.967 240 N HN -0.106 nan 8.380 nan 0.000 0.449 241 R N 1.417 121.910 120.500 -0.011 0.000 2.248 241 R HA 0.268 4.608 4.340 0.001 0.000 0.337 241 R C -0.221 175.994 176.300 -0.141 0.000 1.085 241 R CA -0.397 55.675 56.100 -0.047 0.000 0.934 241 R CB 0.415 30.759 30.300 0.073 0.000 1.034 241 R HN 0.221 nan 8.270 nan 0.000 0.465 242 V N 0.287 120.047 119.914 -0.257 0.000 3.102 242 V HA 0.749 4.870 4.120 0.001 0.000 0.312 242 V C -0.957 174.864 176.094 -0.454 0.000 1.135 242 V CA -1.089 61.055 62.300 -0.261 0.000 1.022 242 V CB 2.343 34.123 31.823 -0.072 0.000 1.056 242 V HN 0.383 nan 8.190 nan 0.000 0.436 243 F N 1.131 121.100 119.950 0.032 0.000 2.532 243 F HA 0.757 5.284 4.527 0.001 0.000 0.321 243 F C 0.060 175.859 175.800 -0.002 0.000 1.089 243 F CA -0.831 57.174 58.000 0.007 0.000 0.926 243 F CB 2.075 41.063 39.000 -0.019 0.000 1.168 243 F HN 0.679 nan 8.300 nan 0.000 0.459 244 K N 1.492 122.008 120.400 0.194 0.000 2.298 244 K HA 0.470 4.790 4.320 0.001 0.000 0.280 244 K C -0.349 176.230 176.600 -0.035 0.000 1.032 244 K CA -0.256 56.074 56.287 0.073 0.000 0.958 244 K CB 0.909 33.456 32.500 0.079 0.000 0.978 244 K HN 0.503 nan 8.250 nan 0.000 0.472 245 V N 2.340 122.166 119.914 -0.146 0.000 2.843 245 V HA 0.315 4.436 4.120 0.001 0.000 0.366 245 V C 0.375 176.212 176.094 -0.428 0.000 1.283 245 V CA -0.158 61.877 62.300 -0.443 0.000 1.303 245 V CB -1.062 30.505 31.823 -0.426 0.000 1.418 245 V HN 0.878 nan 8.190 nan 0.000 0.598 246 N N 0.976 119.524 118.700 -0.254 0.000 2.457 246 N HA 0.474 5.215 4.740 0.001 0.000 0.117 246 N C 0.463 175.899 175.510 -0.123 0.000 1.604 246 N CA 0.738 53.675 53.050 -0.189 0.000 1.162 246 N CB 1.463 39.877 38.487 -0.123 0.000 1.047 246 N HN 0.564 nan 8.380 nan 0.000 0.345 247 T N -2.028 112.472 114.554 -0.089 0.000 2.671 247 T HA 0.063 4.413 4.350 0.001 0.000 0.235 247 T C -1.190 173.454 174.700 -0.094 0.000 2.252 247 T CA -0.571 61.494 62.100 -0.060 0.000 0.934 247 T CB -0.806 68.041 68.868 -0.035 0.000 2.364 247 T HN 0.338 nan 8.240 nan 0.000 0.346 248 N N 2.017 120.663 118.700 -0.090 0.000 2.990 248 N HA 0.245 4.986 4.740 0.001 0.000 0.290 248 N C -0.313 175.035 175.510 -0.269 0.000 1.036 248 N CA 1.344 54.307 53.050 -0.145 0.000 0.874 248 N CB -1.150 37.276 38.487 -0.101 0.000 0.921 248 N HN 1.079 nan 8.380 nan 0.000 0.613 249 A N 0.049 122.646 122.820 -0.371 0.000 2.586 249 A HA 0.619 4.939 4.320 0.001 0.000 0.291 249 A C -1.605 175.683 177.584 -0.493 0.000 1.062 249 A CA -0.853 50.871 52.037 -0.522 0.000 0.666 249 A CB 0.875 19.727 19.000 -0.247 0.000 1.281 249 A HN 0.123 nan 8.150 nan 0.000 0.421 250 Y N 0.279 120.541 120.300 -0.064 0.000 2.528 250 Y HA 0.591 5.141 4.550 0.001 0.000 0.335 250 Y C 1.111 177.001 175.900 -0.016 0.000 1.093 250 Y CA -1.077 56.937 58.100 -0.143 0.000 1.134 250 Y CB 0.226 38.587 38.460 -0.165 0.000 1.253 250 Y HN 0.817 nan 8.280 nan 0.000 0.478 251 Y N -0.219 120.190 120.300 0.180 0.000 3.163 251 Y HA 0.104 4.654 4.550 0.001 0.000 0.458 251 Y C 1.312 177.261 175.900 0.081 0.000 0.914 251 Y CA -0.476 57.683 58.100 0.098 0.000 1.898 251 Y CB -1.109 37.397 38.460 0.077 0.000 1.563 251 Y HN 0.637 nan 8.280 nan 0.000 0.661 252 E N -1.819 118.593 120.200 0.353 0.000 3.870 252 E HA -0.298 4.052 4.350 0.001 0.000 0.329 252 E C -0.225 176.426 176.600 0.085 0.000 0.702 252 E CA 1.329 57.802 56.400 0.122 0.000 1.174 252 E CB -1.494 28.321 29.700 0.191 0.000 1.619 252 E HN 0.639 nan 8.360 nan 0.000 0.441 253 M N -0.952 118.719 119.600 0.118 0.000 3.044 253 M HA -0.250 4.230 4.480 0.001 0.000 0.177 253 M C -0.108 176.229 176.300 0.063 0.000 1.219 253 M CA 1.009 56.353 55.300 0.073 0.000 0.764 253 M CB -1.809 30.809 32.600 0.030 0.000 1.242 253 M HN 0.197 nan 8.290 nan 0.000 0.731 254 S N -1.075 114.669 115.700 0.073 0.000 4.297 254 S HA 0.797 5.268 4.470 0.001 0.000 0.226 254 S C 1.273 175.898 174.600 0.042 0.000 1.134 254 S CA -0.102 58.131 58.200 0.056 0.000 1.591 254 S CB -0.125 63.115 63.200 0.066 0.000 1.393 254 S HN 0.904 nan 8.310 nan 0.000 0.727 255 G N 1.928 110.745 108.800 0.029 0.000 3.181 255 G HA2 -0.293 3.668 3.960 0.001 0.000 0.292 255 G HA3 -0.293 3.668 3.960 0.001 0.000 0.292 255 G C -0.170 174.739 174.900 0.015 0.000 0.965 255 G CA 1.489 46.591 45.100 0.003 0.000 0.846 255 G HN 0.572 nan 8.290 nan 0.000 1.096 256 L N 1.369 122.596 121.223 0.007 0.000 2.471 256 L HA 0.493 4.834 4.340 0.001 0.000 0.263 256 L C -1.533 175.347 176.870 0.017 0.000 0.985 256 L CA -0.624 54.224 54.840 0.014 0.000 0.868 256 L CB 2.009 44.063 42.059 -0.008 0.000 1.203 256 L HN 0.648 nan 8.230 nan 0.000 0.429 257 E N 3.378 123.603 120.200 0.042 0.000 2.279 257 E HA 0.459 4.809 4.350 0.001 0.000 0.252 257 E C -0.911 175.729 176.600 0.066 0.000 0.894 257 E CA -0.587 55.846 56.400 0.054 0.000 0.785 257 E CB 2.006 31.736 29.700 0.050 0.000 1.237 257 E HN 0.040 nan 8.360 nan 0.000 0.418 258 V N 2.352 122.316 119.914 0.082 0.000 2.567 258 V HA 0.392 4.513 4.120 0.001 0.000 0.289 258 V C 0.520 176.667 176.094 0.089 0.000 1.049 258 V CA -0.690 61.660 62.300 0.083 0.000 0.969 258 V CB 1.527 33.397 31.823 0.079 0.000 0.995 258 V HN 0.844 nan 8.190 nan 0.000 0.471 259 S N 4.082 119.815 115.700 0.055 0.000 2.572 259 S HA 0.125 4.596 4.470 0.001 0.000 0.279 259 S C 0.893 175.603 174.600 0.183 0.000 1.341 259 S CA -0.196 58.046 58.200 0.069 0.000 1.043 259 S CB 0.326 63.553 63.200 0.045 0.000 0.887 259 S HN 0.586 nan 8.310 nan 0.000 0.516 260 F N 1.938 121.891 119.950 0.005 0.000 2.126 260 F HA -0.082 4.446 4.527 0.001 0.000 0.299 260 F C 2.271 178.105 175.800 0.058 0.000 1.096 260 F CA 1.892 59.984 58.000 0.154 0.000 1.255 260 F CB -0.985 38.043 39.000 0.047 0.000 0.997 260 F HN 0.744 nan 8.300 nan 0.000 0.479 261 E N 0.479 120.759 120.200 0.133 0.000 2.070 261 E HA -0.214 4.137 4.350 0.001 0.000 0.197 261 E C 2.166 178.841 176.600 0.125 0.000 1.004 261 E CA 1.550 57.978 56.400 0.046 0.000 0.805 261 E CB -0.277 29.467 29.700 0.073 0.000 0.744 261 E HN 0.439 nan 8.360 nan 0.000 0.451 262 E N 0.392 120.626 120.200 0.056 0.000 2.047 262 E HA -0.100 4.250 4.350 0.001 0.000 0.191 262 E C 2.471 178.940 176.600 -0.219 0.000 0.987 262 E CA 0.414 56.716 56.400 -0.163 0.000 0.799 262 E CB -0.395 28.974 29.700 -0.552 0.000 0.752 262 E HN 0.293 nan 8.360 nan 0.000 0.449 263 L N 0.701 121.888 121.223 -0.059 0.000 2.083 263 L HA -0.155 4.186 4.340 0.001 0.000 0.209 263 L C 2.808 179.754 176.870 0.126 0.000 1.083 263 L CA 1.430 56.297 54.840 0.045 0.000 0.752 263 L CB -0.432 41.727 42.059 0.166 0.000 0.899 263 L HN 0.096 nan 8.230 nan 0.000 0.433 264 R N -0.327 120.274 120.500 0.168 0.000 2.090 264 R HA -0.120 4.221 4.340 0.001 0.000 0.228 264 R C 2.042 178.381 176.300 0.066 0.000 1.110 264 R CA 1.774 57.953 56.100 0.131 0.000 0.973 264 R CB -0.392 29.978 30.300 0.116 0.000 0.869 264 R HN 0.169 nan 8.270 nan 0.000 0.440 265 T N 0.687 115.257 114.554 0.027 0.000 2.777 265 T HA -0.118 4.232 4.350 0.001 0.000 0.266 265 T C 1.260 175.941 174.700 -0.032 0.000 1.040 265 T CA 1.491 63.525 62.100 -0.110 0.000 1.141 265 T CB -0.306 68.303 68.868 -0.433 0.000 0.868 265 T HN 0.296 nan 8.240 nan 0.000 0.444 266 F N 1.429 121.354 119.950 -0.042 0.000 2.206 266 F HA 0.237 4.764 4.527 0.001 0.000 0.298 266 F C 1.633 177.472 175.800 0.065 0.000 1.090 266 F CA 0.963 59.018 58.000 0.091 0.000 1.323 266 F CB -0.576 38.499 39.000 0.126 0.000 1.028 266 F HN 0.369 nan 8.300 nan 0.000 0.492 267 G N 0.209 109.139 108.800 0.217 0.000 2.552 267 G HA2 0.043 4.003 3.960 0.001 0.000 0.265 267 G HA3 0.043 4.003 3.960 0.001 0.000 0.265 267 G C 0.802 175.807 174.900 0.175 0.000 1.234 267 G CA 0.077 45.238 45.100 0.101 0.000 0.944 267 G HN 1.536 nan 8.290 nan 0.000 0.568 268 G N -1.822 106.980 108.800 0.004 0.000 2.581 268 G HA2 -0.235 3.726 3.960 0.001 0.000 0.291 268 G HA3 -0.235 3.726 3.960 0.001 0.000 0.291 268 G C 0.849 175.738 174.900 -0.017 0.000 1.277 268 G CA 1.220 46.303 45.100 -0.029 0.000 0.959 268 G HN 1.777 nan 8.290 nan 0.000 0.554 269 H N 1.170 120.300 119.070 0.101 0.000 2.518 269 H HA -0.051 4.506 4.556 0.001 0.000 0.292 269 H C 2.038 177.315 175.328 -0.085 0.000 1.068 269 H CA 1.720 57.764 56.048 -0.006 0.000 1.275 269 H CB 0.033 29.815 29.762 0.033 0.000 1.375 269 H HN 0.472 nan 8.280 nan 0.000 0.563 270 D N -0.112 120.406 120.400 0.196 0.000 2.348 270 D HA 0.057 4.698 4.640 0.001 0.000 0.211 270 D C 1.720 178.074 176.300 0.090 0.000 0.998 270 D CA 0.316 54.438 54.000 0.202 0.000 0.873 270 D CB 0.200 41.150 40.800 0.250 0.000 0.925 270 D HN 0.269 nan 8.370 nan 0.000 0.524 271 A N 0.487 123.316 122.820 0.015 0.000 2.278 271 A HA -0.006 4.315 4.320 0.001 0.000 0.212 271 A C 1.797 179.283 177.584 -0.164 0.000 1.213 271 A CA 0.354 52.373 52.037 -0.030 0.000 0.840 271 A CB 0.081 19.078 19.000 -0.004 0.000 0.866 271 A HN -0.154 nan 8.150 nan 0.000 0.489 272 K N -0.904 119.294 120.400 -0.336 0.000 2.393 272 K HA 0.184 4.505 4.320 0.001 0.000 0.193 272 K C -0.044 176.289 176.600 -0.443 0.000 1.026 272 K CA 0.337 56.378 56.287 -0.409 0.000 1.064 272 K CB -0.165 32.061 32.500 -0.457 0.000 0.833 272 K HN 0.524 nan 8.250 nan 0.000 0.521 273 F N 0.400 120.260 119.950 -0.150 0.000 2.765 273 F HA 0.248 4.775 4.527 0.001 0.000 0.302 273 F C 0.828 176.315 175.800 -0.523 0.000 1.111 273 F CA -0.340 57.532 58.000 -0.214 0.000 1.359 273 F CB -0.103 38.832 39.000 -0.108 0.000 1.097 273 F HN -0.214 nan 8.300 nan 0.000 0.577 274 I N 1.053 121.325 120.570 -0.496 0.000 2.312 274 I HA 0.025 4.195 4.170 0.001 0.000 0.291 274 I C 0.468 176.066 176.117 -0.865 0.000 1.031 274 I CA -0.559 60.072 61.300 -1.115 0.000 1.293 274 I CB 0.375 37.947 38.000 -0.714 0.000 1.403 274 I HN -0.063 nan 8.210 nan 0.000 0.484 275 D N 5.003 124.755 120.400 -1.081 0.000 2.581 275 D HA -0.070 4.570 4.640 0.001 0.000 0.238 275 D C 0.964 177.147 176.300 -0.195 0.000 1.145 275 D CA 0.448 54.227 54.000 -0.368 0.000 0.866 275 D CB 1.040 41.817 40.800 -0.039 0.000 1.151 275 D HN 0.521 nan 8.370 nan 0.000 0.500 276 S N 3.834 119.469 115.700 -0.109 0.000 2.359 276 S HA -0.159 4.312 4.470 0.001 0.000 0.224 276 S C 2.029 176.647 174.600 0.031 0.000 1.035 276 S CA 0.684 58.863 58.200 -0.034 0.000 1.018 276 S CB -0.045 63.137 63.200 -0.030 0.000 0.876 276 S HN 0.554 nan 8.310 nan 0.000 0.448 277 L N 1.339 122.580 121.223 0.030 0.000 1.970 277 L HA -0.218 4.122 4.340 0.001 0.000 0.212 277 L C 2.820 179.746 176.870 0.094 0.000 1.071 277 L CA 1.514 56.384 54.840 0.049 0.000 0.751 277 L CB -0.754 41.325 42.059 0.033 0.000 0.889 277 L HN 0.360 nan 8.230 nan 0.000 0.432 278 Q N -0.395 119.484 119.800 0.132 0.000 2.173 278 Q HA -0.312 4.029 4.340 0.001 0.000 0.208 278 Q C 2.136 178.393 176.000 0.429 0.000 0.989 278 Q CA 2.035 57.977 55.803 0.232 0.000 0.872 278 Q CB -0.185 28.765 28.738 0.353 0.000 0.909 278 Q HN 0.495 nan 8.270 nan 0.000 0.420 279 E N 0.721 121.151 120.200 0.384 0.000 2.077 279 E HA -0.200 4.150 4.350 0.001 0.000 0.193 279 E C 1.756 178.596 176.600 0.400 0.000 0.989 279 E CA 0.941 57.661 56.400 0.534 0.000 0.800 279 E CB -0.043 29.843 29.700 0.311 0.000 0.746 279 E HN 0.349 nan 8.360 nan 0.000 0.452 280 N N -0.187 118.646 118.700 0.221 0.000 2.142 280 N HA -0.187 4.554 4.740 0.001 0.000 0.186 280 N C 1.683 177.256 175.510 0.105 0.000 1.023 280 N CA 0.994 54.124 53.050 0.134 0.000 0.852 280 N CB 0.089 38.615 38.487 0.067 0.000 0.998 280 N HN 0.194 nan 8.380 nan 0.000 0.424 281 E N -0.289 119.954 120.200 0.072 0.000 2.077 281 E HA -0.170 4.180 4.350 0.001 0.000 0.193 281 E C 1.634 178.207 176.600 -0.044 0.000 0.989 281 E CA 1.148 57.522 56.400 -0.043 0.000 0.800 281 E CB -0.084 29.516 29.700 -0.166 0.000 0.746 281 E HN 0.345 nan 8.360 nan 0.000 0.452 282 F N 0.754 120.787 119.950 0.138 0.000 2.134 282 F HA -0.131 4.396 4.527 0.001 0.000 0.299 282 F C 2.490 178.405 175.800 0.191 0.000 1.097 282 F CA 1.295 59.381 58.000 0.145 0.000 1.264 282 F CB -0.272 38.891 39.000 0.271 0.000 1.001 282 F HN -0.095 nan 8.300 nan 0.000 0.479 283 R N 0.100 120.778 120.500 0.297 0.000 2.105 283 R HA -0.163 4.177 4.340 0.001 0.000 0.239 283 R C 2.189 178.472 176.300 -0.029 0.000 1.135 283 R CA 1.078 57.100 56.100 -0.130 0.000 0.967 283 R CB -0.408 29.754 30.300 -0.231 0.000 0.861 283 R HN 0.250 nan 8.270 nan 0.000 0.442 284 L N 0.129 121.365 121.223 0.021 0.000 2.044 284 L HA -0.158 4.183 4.340 0.001 0.000 0.205 284 L C 1.980 178.874 176.870 0.041 0.000 1.075 284 L CA 1.716 56.560 54.840 0.007 0.000 0.747 284 L CB -1.050 41.002 42.059 -0.010 0.000 0.903 284 L HN 0.246 nan 8.230 nan 0.000 0.435 285 Y N -0.348 119.877 120.300 -0.125 0.000 2.128 285 Y HA -0.334 4.217 4.550 0.001 0.000 0.284 285 Y C 2.490 178.251 175.900 -0.232 0.000 1.154 285 Y CA 2.084 60.053 58.100 -0.218 0.000 1.149 285 Y CB -0.449 37.798 38.460 -0.354 0.000 0.976 285 Y HN 0.173 nan 8.280 nan 0.000 0.505 286 Y N -1.461 118.970 120.300 0.218 0.000 2.314 286 Y HA -0.199 4.351 4.550 0.001 0.000 0.293 286 Y C 2.334 178.114 175.900 -0.200 0.000 1.129 286 Y CA 1.250 59.405 58.100 0.092 0.000 1.201 286 Y CB -1.330 37.295 38.460 0.274 0.000 0.999 286 Y HN 0.370 nan 8.280 nan 0.000 0.541 287 Y N 0.972 121.064 120.300 -0.347 0.000 2.207 287 Y HA -0.284 4.267 4.550 0.001 0.000 0.287 287 Y C 1.791 177.416 175.900 -0.458 0.000 1.156 287 Y CA 1.916 59.487 58.100 -0.882 0.000 1.182 287 Y CB -0.836 37.123 38.460 -0.835 0.000 0.979 287 Y HN 0.166 nan 8.280 nan 0.000 0.521 288 N N -0.486 118.013 118.700 -0.334 0.000 2.171 288 N HA -0.155 4.586 4.740 0.001 0.000 0.184 288 N C 1.680 177.009 175.510 -0.302 0.000 1.021 288 N CA 0.768 53.597 53.050 -0.369 0.000 0.854 288 N CB -0.029 38.303 38.487 -0.259 0.000 0.994 288 N HN 0.141 nan 8.380 nan 0.000 0.426 289 K N 0.731 121.000 120.400 -0.217 0.000 2.103 289 K HA -0.105 4.216 4.320 0.001 0.000 0.207 289 K C 1.553 178.180 176.600 0.046 0.000 1.048 289 K CA 1.025 57.274 56.287 -0.064 0.000 0.930 289 K CB -0.510 32.066 32.500 0.126 0.000 0.716 289 K HN 0.190 nan 8.250 nan 0.000 0.444 290 F N 1.547 121.344 119.950 -0.255 0.000 2.234 290 F HA -0.073 4.455 4.527 0.001 0.000 0.299 290 F C 2.105 177.654 175.800 -0.418 0.000 1.087 290 F CA 0.894 58.691 58.000 -0.339 0.000 1.340 290 F CB -0.326 38.559 39.000 -0.193 0.000 1.031 290 F HN 0.013 nan 8.300 nan 0.000 0.500 291 K N -0.092 120.139 120.400 -0.282 0.000 2.103 291 K HA -0.124 4.197 4.320 0.001 0.000 0.204 291 K C 1.689 178.155 176.600 -0.223 0.000 1.052 291 K CA 1.311 57.409 56.287 -0.315 0.000 0.945 291 K CB -0.168 32.068 32.500 -0.440 0.000 0.722 291 K HN 0.143 nan 8.250 nan 0.000 0.443 292 D N 1.057 121.331 120.400 -0.210 0.000 2.117 292 D HA -0.136 4.504 4.640 0.001 0.000 0.197 292 D C 1.926 178.105 176.300 -0.202 0.000 0.987 292 D CA 1.059 54.960 54.000 -0.164 0.000 0.829 292 D CB -0.084 40.635 40.800 -0.134 0.000 0.961 292 D HN 0.190 nan 8.370 nan 0.000 0.460 293 I N 1.473 121.842 120.570 -0.334 0.000 2.226 293 I HA -0.252 3.919 4.170 0.001 0.000 0.245 293 I C 2.599 178.494 176.117 -0.370 0.000 1.100 293 I CA 0.898 61.853 61.300 -0.575 0.000 1.374 293 I CB -0.236 37.129 38.000 -1.058 0.000 1.057 293 I HN -0.087 nan 8.210 nan 0.000 0.413 294 A N 0.861 123.526 122.820 -0.258 0.000 1.908 294 A HA -0.262 4.059 4.320 0.001 0.000 0.218 294 A C 2.508 180.096 177.584 0.006 0.000 1.181 294 A CA 2.437 54.438 52.037 -0.060 0.000 0.627 294 A CB -0.854 18.125 19.000 -0.035 0.000 0.818 294 A HN 0.555 nan 8.150 nan 0.000 0.445 295 S N -1.144 114.526 115.700 -0.051 0.000 2.383 295 S HA -0.138 4.333 4.470 0.001 0.000 0.227 295 S C 1.872 176.470 174.600 -0.003 0.000 1.026 295 S CA 1.850 60.035 58.200 -0.025 0.000 0.981 295 S CB -1.192 61.982 63.200 -0.043 0.000 0.818 295 S HN 0.476 nan 8.310 nan 0.000 0.472 296 T N 3.237 117.780 114.554 -0.017 0.000 2.684 296 T HA 0.051 4.401 4.350 0.001 0.000 0.267 296 T C 1.734 176.490 174.700 0.093 0.000 1.036 296 T CA 1.640 63.764 62.100 0.039 0.000 1.148 296 T CB -0.599 68.293 68.868 0.040 0.000 0.863 296 T HN 0.322 nan 8.240 nan 0.000 0.436 297 L N 0.839 122.132 121.223 0.117 0.000 2.046 297 L HA -0.106 4.234 4.340 0.001 0.000 0.208 297 L C 2.423 179.354 176.870 0.102 0.000 1.077 297 L CA 1.370 56.334 54.840 0.207 0.000 0.747 297 L CB -0.687 41.609 42.059 0.395 0.000 0.896 297 L HN 0.361 nan 8.230 nan 0.000 0.432 298 N N -0.058 118.671 118.700 0.048 0.000 2.166 298 N HA -0.176 4.565 4.740 0.001 0.000 0.186 298 N C 1.360 176.852 175.510 -0.031 0.000 1.019 298 N CA 0.936 53.957 53.050 -0.048 0.000 0.856 298 N CB 0.056 38.522 38.487 -0.036 0.000 0.993 298 N HN 0.288 nan 8.380 nan 0.000 0.426 299 K N 0.507 120.910 120.400 0.005 0.000 2.404 299 K HA 0.216 4.536 4.320 0.001 0.000 0.194 299 K C -0.171 176.444 176.600 0.025 0.000 1.023 299 K CA -0.318 55.975 56.287 0.009 0.000 1.094 299 K CB 0.645 33.154 32.500 0.015 0.000 0.841 299 K HN 0.089 nan 8.250 nan 0.000 0.523 300 A N 1.480 124.323 122.820 0.039 0.000 2.454 300 A HA 0.073 4.394 4.320 0.001 0.000 0.260 300 A C 0.659 178.265 177.584 0.037 0.000 1.106 300 A CA 0.109 52.179 52.037 0.055 0.000 0.780 300 A CB 0.345 19.395 19.000 0.084 0.000 1.044 300 A HN 0.033 nan 8.150 nan 0.000 0.498 301 K N 0.874 121.298 120.400 0.039 0.000 2.399 301 K HA 0.136 4.456 4.320 0.001 0.000 0.196 301 K C 0.562 177.185 176.600 0.039 0.000 1.103 301 K CA 1.144 57.449 56.287 0.030 0.000 0.986 301 K CB 0.339 32.853 32.500 0.024 0.000 0.952 301 K HN 0.847 nan 8.250 nan 0.000 0.541 302 S N -0.410 115.322 115.700 0.052 0.000 2.720 302 S HA 0.713 5.184 4.470 0.001 0.000 0.287 302 S C -0.769 173.884 174.600 0.088 0.000 1.168 302 S CA -0.849 57.387 58.200 0.061 0.000 0.832 302 S CB 2.100 65.330 63.200 0.051 0.000 1.166 302 S HN 0.085 nan 8.310 nan 0.000 0.493 303 I N 0.744 121.375 120.570 0.101 0.000 2.752 303 I HA 0.589 4.759 4.170 0.001 0.000 0.295 303 I C -1.800 174.404 176.117 0.145 0.000 1.219 303 I CA -0.996 60.397 61.300 0.155 0.000 1.030 303 I CB 2.049 40.158 38.000 0.181 0.000 1.259 303 I HN 0.651 nan 8.210 nan 0.000 0.423 304 V N 5.927 125.939 119.914 0.164 0.000 2.532 304 V HA 0.980 5.101 4.120 0.001 0.000 0.295 304 V C 0.431 176.601 176.094 0.127 0.000 1.041 304 V CA 0.379 62.734 62.300 0.092 0.000 0.926 304 V CB 0.867 32.697 31.823 0.012 0.000 0.992 304 V HN 1.096 nan 8.190 nan 0.000 0.457 305 G N 3.018 111.869 108.800 0.085 0.000 2.357 305 G HA2 0.173 4.133 3.960 0.001 0.000 0.643 305 G HA3 0.173 4.133 3.960 0.001 0.000 0.643 305 G C 0.131 175.084 174.900 0.088 0.000 1.358 305 G CA 0.153 45.314 45.100 0.101 0.000 0.986 305 G HN 1.023 nan 8.290 nan 0.000 0.620 306 T N -3.829 110.767 114.554 0.069 0.000 3.038 306 T HA 0.196 4.547 4.350 0.001 0.000 0.244 306 T C 2.106 176.823 174.700 0.028 0.000 1.016 306 T CA 2.166 64.291 62.100 0.042 0.000 1.098 306 T CB 0.140 69.022 68.868 0.025 0.000 0.954 306 T HN 0.603 nan 8.240 nan 0.000 0.469 307 T N 2.312 116.883 114.554 0.028 0.000 2.852 307 T HA 0.487 4.838 4.350 0.001 0.000 0.256 307 T C 1.060 175.719 174.700 -0.068 0.000 1.038 307 T CA 0.680 62.767 62.100 -0.022 0.000 1.141 307 T CB -0.500 68.349 68.868 -0.032 0.000 0.869 307 T HN 0.649 nan 8.240 nan 0.000 0.439 308 A N 2.323 125.131 122.820 -0.021 0.000 2.366 308 A HA 0.564 4.885 4.320 0.001 0.000 0.272 308 A C 0.620 178.209 177.584 0.007 0.000 1.135 308 A CA -0.600 51.391 52.037 -0.077 0.000 0.804 308 A CB 0.174 19.171 19.000 -0.004 0.000 1.064 308 A HN 0.423 nan 8.150 nan 0.000 0.499 309 S N 2.462 118.161 115.700 -0.001 0.000 2.646 309 S HA 0.365 4.835 4.470 0.001 0.000 0.276 309 S C 0.989 175.644 174.600 0.091 0.000 1.222 309 S CA -0.413 57.821 58.200 0.056 0.000 1.014 309 S CB 0.883 64.115 63.200 0.053 0.000 0.991 309 S HN 1.079 nan 8.310 nan 0.000 0.533 310 L N 1.918 123.187 121.223 0.077 0.000 1.971 310 L HA -0.118 4.223 4.340 0.001 0.000 0.215 310 L C 2.785 179.700 176.870 0.075 0.000 1.072 310 L CA 2.441 57.325 54.840 0.072 0.000 0.758 310 L CB -1.424 40.676 42.059 0.069 0.000 0.889 310 L HN 1.039 nan 8.230 nan 0.000 0.433 311 Q N -2.045 117.802 119.800 0.078 0.000 2.152 311 Q HA -0.316 4.024 4.340 0.001 0.000 0.206 311 Q C 2.282 178.326 176.000 0.074 0.000 0.985 311 Q CA 2.326 58.176 55.803 0.078 0.000 0.863 311 Q CB -0.490 28.289 28.738 0.068 0.000 0.904 311 Q HN 0.681 nan 8.270 nan 0.000 0.422 312 Y N -0.062 120.216 120.300 -0.037 0.000 2.097 312 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 312 Y C 2.071 177.877 175.900 -0.157 0.000 1.152 312 Y CA 1.906 59.956 58.100 -0.084 0.000 1.136 312 Y CB -0.115 38.287 38.460 -0.096 0.000 0.975 312 Y HN 0.165 nan 8.280 nan 0.000 0.498 313 M N 0.464 119.994 119.600 -0.117 0.000 2.117 313 M HA -0.208 4.272 4.480 0.001 0.000 0.262 313 M C 1.991 178.185 176.300 -0.177 0.000 1.065 313 M CA 1.737 56.830 55.300 -0.345 0.000 1.114 313 M CB -0.958 31.403 32.600 -0.400 0.000 1.361 313 M HN 0.274 nan 8.290 nan 0.000 0.408 314 K N -0.185 120.247 120.400 0.054 0.000 2.103 314 K HA -0.164 4.157 4.320 0.001 0.000 0.207 314 K C 1.844 178.521 176.600 0.129 0.000 1.048 314 K CA 1.308 57.761 56.287 0.277 0.000 0.930 314 K CB -0.327 32.407 32.500 0.391 0.000 0.716 314 K HN 0.436 nan 8.250 nan 0.000 0.444 315 N N 0.818 119.494 118.700 -0.041 0.000 2.244 315 N HA -0.127 4.614 4.740 0.001 0.000 0.183 315 N C 1.699 177.014 175.510 -0.324 0.000 1.016 315 N CA 0.763 53.725 53.050 -0.145 0.000 0.866 315 N CB 0.211 38.597 38.487 -0.168 0.000 0.980 315 N HN -0.057 nan 8.380 nan 0.000 0.430 316 V N 0.872 120.464 119.914 -0.537 0.000 2.287 316 V HA -0.218 3.903 4.120 0.001 0.000 0.248 316 V C 1.820 177.547 176.094 -0.611 0.000 1.053 316 V CA 1.624 63.511 62.300 -0.690 0.000 1.027 316 V CB -0.732 30.495 31.823 -0.992 0.000 0.646 316 V HN 0.228 nan 8.190 nan 0.000 0.447 317 F N 0.372 120.229 119.950 -0.155 0.000 2.325 317 F HA -0.026 4.501 4.527 0.001 0.000 0.299 317 F C 2.311 178.051 175.800 -0.100 0.000 1.090 317 F CA 1.414 59.392 58.000 -0.037 0.000 1.392 317 F CB -0.602 38.504 39.000 0.177 0.000 1.053 317 F HN 0.088 nan 8.300 nan 0.000 0.521 318 K N 1.009 121.307 120.400 -0.170 0.000 2.097 318 K HA -0.200 4.121 4.320 0.001 0.000 0.206 318 K C 1.671 178.163 176.600 -0.180 0.000 1.049 318 K CA 1.852 57.902 56.287 -0.395 0.000 0.933 318 K CB -0.144 31.958 32.500 -0.662 0.000 0.717 318 K HN 0.309 nan 8.250 nan 0.000 0.442 319 E N 0.495 120.597 120.200 -0.163 0.000 2.107 319 E HA -0.162 4.188 4.350 0.001 0.000 0.191 319 E C 2.035 178.591 176.600 -0.075 0.000 0.982 319 E CA 0.863 57.198 56.400 -0.108 0.000 0.809 319 E CB 0.043 29.663 29.700 -0.133 0.000 0.756 319 E HN 0.290 nan 8.360 nan 0.000 0.459 320 K N 0.649 120.967 120.400 -0.137 0.000 1.985 320 K HA -0.155 4.165 4.320 0.001 0.000 0.210 320 K C 1.256 177.768 176.600 -0.146 0.000 1.047 320 K CA 1.365 57.527 56.287 -0.208 0.000 0.932 320 K CB -0.096 32.122 32.500 -0.470 0.000 0.716 320 K HN 0.114 nan 8.250 nan 0.000 0.439 321 Y N 1.072 121.401 120.300 0.049 0.000 2.462 321 Y HA 0.236 4.787 4.550 0.001 0.000 0.293 321 Y C -0.026 175.963 175.900 0.148 0.000 1.195 321 Y CA 0.058 58.193 58.100 0.058 0.000 1.276 321 Y CB -0.217 38.125 38.460 -0.197 0.000 1.082 321 Y HN 0.061 nan 8.280 nan 0.000 0.514 322 L N -0.049 121.280 121.223 0.177 0.000 3.739 322 L HA -0.294 4.047 4.340 0.001 0.000 0.442 322 L C -0.527 176.420 176.870 0.127 0.000 1.241 322 L CA 0.076 54.997 54.840 0.135 0.000 0.819 322 L CB -2.046 40.119 42.059 0.176 0.000 1.679 322 L HN 0.215 nan 8.230 nan 0.000 0.889 323 L N -0.882 120.363 121.223 0.037 0.000 2.453 323 L HA 0.375 4.716 4.340 0.001 0.000 0.261 323 L C 1.017 177.899 176.870 0.021 0.000 1.179 323 L CA -0.118 54.727 54.840 0.007 0.000 0.813 323 L CB 0.974 42.938 42.059 -0.157 0.000 1.110 323 L HN 0.140 nan 8.230 nan 0.000 0.466 324 S N 0.259 116.014 115.700 0.091 0.000 2.541 324 S HA 0.220 4.691 4.470 0.001 0.000 0.283 324 S C -0.282 174.446 174.600 0.214 0.000 1.196 324 S CA -0.635 57.638 58.200 0.121 0.000 1.062 324 S CB 1.344 64.611 63.200 0.112 0.000 1.009 324 S HN 0.527 nan 8.310 nan 0.000 0.502 325 E N 2.977 123.311 120.200 0.223 0.000 2.121 325 E HA 0.099 4.449 4.350 0.001 0.000 0.255 325 E C -0.356 176.332 176.600 0.147 0.000 0.906 325 E CA -0.670 55.910 56.400 0.299 0.000 0.745 325 E CB 0.396 30.300 29.700 0.339 0.000 1.155 325 E HN 0.738 nan 8.360 nan 0.000 0.424 326 D N 2.582 123.048 120.400 0.110 0.000 2.300 326 D HA -0.105 4.535 4.640 0.001 0.000 0.235 326 D C 0.597 176.921 176.300 0.040 0.000 1.338 326 D CA 0.120 54.157 54.000 0.063 0.000 0.903 326 D CB 0.670 41.497 40.800 0.045 0.000 1.180 326 D HN 0.253 nan 8.370 nan 0.000 0.485 327 T N -0.654 113.917 114.554 0.029 0.000 2.897 327 T HA -0.131 4.220 4.350 0.001 0.000 0.271 327 T C 1.561 176.265 174.700 0.007 0.000 1.084 327 T CA 1.824 63.935 62.100 0.019 0.000 1.123 327 T CB -0.323 68.555 68.868 0.016 0.000 0.865 327 T HN 0.580 nan 8.240 nan 0.000 0.496 328 S N -0.421 115.278 115.700 -0.002 0.000 2.524 328 S HA 0.461 4.932 4.470 0.001 0.000 0.215 328 S C 1.752 176.326 174.600 -0.043 0.000 0.986 328 S CA 0.427 58.615 58.200 -0.019 0.000 0.911 328 S CB 0.339 63.527 63.200 -0.021 0.000 0.805 328 S HN 0.623 nan 8.310 nan 0.000 0.501 329 G N 1.397 110.169 108.800 -0.047 0.000 2.176 329 G HA2 -0.255 3.706 3.960 0.001 0.000 0.232 329 G HA3 -0.255 3.706 3.960 0.001 0.000 0.232 329 G C -0.070 174.687 174.900 -0.239 0.000 0.986 329 G CA 0.071 45.105 45.100 -0.111 0.000 0.643 329 G HN 0.688 nan 8.290 nan 0.000 0.522 330 K N 0.603 120.916 120.400 -0.145 0.000 2.322 330 K HA 0.527 4.848 4.320 0.001 0.000 0.283 330 K C -0.248 176.337 176.600 -0.025 0.000 1.042 330 K CA -0.662 55.534 56.287 -0.151 0.000 0.958 330 K CB 0.069 32.533 32.500 -0.059 0.000 0.984 330 K HN -0.074 nan 8.250 nan 0.000 0.473 331 F N 1.649 121.605 119.950 0.010 0.000 2.399 331 F HA 0.261 4.788 4.527 0.001 0.000 0.342 331 F C 0.930 176.731 175.800 0.002 0.000 1.106 331 F CA -0.403 57.606 58.000 0.014 0.000 1.196 331 F CB 1.535 40.545 39.000 0.018 0.000 1.163 331 F HN 0.433 nan 8.300 nan 0.000 0.547 332 S N 1.086 116.924 115.700 0.229 0.000 2.564 332 S HA 0.657 5.128 4.470 0.001 0.000 0.274 332 S C -1.504 173.151 174.600 0.092 0.000 1.124 332 S CA -0.735 57.533 58.200 0.113 0.000 0.869 332 S CB 1.419 64.674 63.200 0.093 0.000 1.105 332 S HN 0.256 nan 8.310 nan 0.000 0.472 333 V N 4.028 123.971 119.914 0.048 0.000 2.405 333 V HA 0.202 4.322 4.120 0.001 0.000 0.264 333 V C 0.324 176.521 176.094 0.172 0.000 1.048 333 V CA -0.368 61.985 62.300 0.088 0.000 0.966 333 V CB 0.673 32.457 31.823 -0.065 0.000 1.015 333 V HN 0.851 nan 8.190 nan 0.000 0.477 334 D N 5.034 125.554 120.400 0.198 0.000 2.346 334 D HA 0.043 4.684 4.640 0.001 0.000 0.267 334 D C 1.194 177.650 176.300 0.259 0.000 1.320 334 D CA 0.109 54.225 54.000 0.193 0.000 0.951 334 D CB 0.784 41.683 40.800 0.165 0.000 1.079 334 D HN 0.500 nan 8.370 nan 0.000 0.509 335 K N 3.151 123.686 120.400 0.224 0.000 2.103 335 K HA -0.145 4.175 4.320 0.001 0.000 0.207 335 K C 1.783 178.500 176.600 0.196 0.000 1.048 335 K CA 0.494 56.909 56.287 0.214 0.000 0.930 335 K CB 0.197 32.744 32.500 0.079 0.000 0.716 335 K HN 0.422 nan 8.250 nan 0.000 0.444 336 L N 1.719 123.025 121.223 0.138 0.000 2.005 336 L HA -0.182 4.158 4.340 0.001 0.000 0.207 336 L C 1.905 178.843 176.870 0.112 0.000 1.072 336 L CA 1.918 56.817 54.840 0.098 0.000 0.744 336 L CB -0.501 41.600 42.059 0.070 0.000 0.895 336 L HN 0.166 nan 8.230 nan 0.000 0.433 337 K N -1.318 119.168 120.400 0.142 0.000 2.097 337 K HA -0.218 4.103 4.320 0.001 0.000 0.205 337 K C 1.972 178.682 176.600 0.184 0.000 1.050 337 K CA 1.328 57.698 56.287 0.139 0.000 0.938 337 K CB -0.291 32.297 32.500 0.147 0.000 0.718 337 K HN 0.145 nan 8.250 nan 0.000 0.442 338 F N 2.910 122.947 119.950 0.145 0.000 2.051 338 F HA -0.246 4.281 4.527 0.001 0.000 0.296 338 F C 1.741 177.612 175.800 0.118 0.000 1.122 338 F CA 1.689 59.798 58.000 0.182 0.000 1.201 338 F CB -0.334 38.799 39.000 0.222 0.000 0.978 338 F HN -0.011 nan 8.300 nan 0.000 0.472 339 D N 0.579 120.992 120.400 0.022 0.000 2.133 339 D HA -0.262 4.378 4.640 0.001 0.000 0.192 339 D C 2.219 178.431 176.300 -0.146 0.000 1.001 339 D CA 1.815 55.752 54.000 -0.104 0.000 0.844 339 D CB -0.446 40.370 40.800 0.027 0.000 0.944 339 D HN 0.324 nan 8.370 nan 0.000 0.447 340 K N -0.120 120.227 120.400 -0.088 0.000 2.026 340 K HA -0.145 4.176 4.320 0.001 0.000 0.208 340 K C 2.127 178.630 176.600 -0.161 0.000 1.048 340 K CA 0.623 56.851 56.287 -0.099 0.000 0.929 340 K CB -0.262 32.206 32.500 -0.053 0.000 0.713 340 K HN 0.001 nan 8.250 nan 0.000 0.439 341 L N 0.176 121.302 121.223 -0.162 0.000 2.017 341 L HA -0.192 4.148 4.340 0.001 0.000 0.208 341 L C 2.055 178.753 176.870 -0.288 0.000 1.073 341 L CA 1.771 56.496 54.840 -0.192 0.000 0.745 341 L CB -0.825 41.187 42.059 -0.079 0.000 0.894 341 L HN 0.255 nan 8.230 nan 0.000 0.432 342 Y N 0.541 120.522 120.300 -0.531 0.000 2.097 342 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 342 Y C 2.786 178.479 175.900 -0.344 0.000 1.152 342 Y CA 2.524 60.314 58.100 -0.517 0.000 1.136 342 Y CB -0.263 37.733 38.460 -0.774 0.000 0.975 342 Y HN 0.264 nan 8.280 nan 0.000 0.498 343 K N -0.397 119.895 120.400 -0.180 0.000 2.032 343 K HA -0.303 4.018 4.320 0.001 0.000 0.209 343 K C 2.230 178.628 176.600 -0.337 0.000 1.048 343 K CA 2.009 58.178 56.287 -0.196 0.000 0.927 343 K CB -0.360 32.061 32.500 -0.131 0.000 0.712 343 K HN 0.353 nan 8.250 nan 0.000 0.441 344 M N 1.096 120.454 119.600 -0.404 0.000 2.080 344 M HA -0.168 4.313 4.480 0.001 0.000 0.260 344 M C 1.812 177.568 176.300 -0.907 0.000 1.068 344 M CA 1.616 56.516 55.300 -0.667 0.000 1.109 344 M CB -0.189 32.049 32.600 -0.604 0.000 1.342 344 M HN 0.213 nan 8.290 nan 0.000 0.405 345 L N -1.181 119.687 121.223 -0.591 0.000 2.093 345 L HA -0.160 4.181 4.340 0.001 0.000 0.208 345 L C 2.267 179.037 176.870 -0.167 0.000 1.085 345 L CA 1.757 56.412 54.840 -0.309 0.000 0.755 345 L CB -0.941 40.966 42.059 -0.255 0.000 0.904 345 L HN 0.557 nan 8.230 nan 0.000 0.435 346 T N -4.157 110.174 114.554 -0.372 0.000 3.014 346 T HA 0.015 4.366 4.350 0.001 0.000 0.250 346 T C 1.228 175.816 174.700 -0.185 0.000 1.060 346 T CA 0.503 62.412 62.100 -0.318 0.000 1.040 346 T CB 0.209 68.725 68.868 -0.586 0.000 0.971 346 T HN 0.576 nan 8.240 nan 0.000 0.497 347 E N -0.082 119.990 120.200 -0.213 0.000 2.603 347 E HA 0.328 4.678 4.350 0.001 0.000 0.224 347 E C 1.531 178.024 176.600 -0.178 0.000 0.896 347 E CA -0.178 56.131 56.400 -0.151 0.000 1.224 347 E CB -0.033 29.599 29.700 -0.114 0.000 1.206 347 E HN 0.415 nan 8.360 nan 0.000 0.576 348 I N 0.341 120.742 120.570 -0.281 0.000 2.731 348 I HA 0.021 4.192 4.170 0.001 0.000 0.260 348 I C 0.201 176.191 176.117 -0.212 0.000 1.138 348 I CA 0.192 61.317 61.300 -0.291 0.000 1.461 348 I CB 0.256 38.012 38.000 -0.406 0.000 1.128 348 I HN 0.006 nan 8.210 nan 0.000 0.438 349 Y N 3.213 123.402 120.300 -0.185 0.000 2.594 349 Y HA 0.248 4.798 4.550 0.001 0.000 0.344 349 Y C 0.751 176.593 175.900 -0.097 0.000 1.185 349 Y CA -1.126 56.883 58.100 -0.152 0.000 1.565 349 Y CB -0.863 37.532 38.460 -0.110 0.000 1.415 349 Y HN 0.055 nan 8.280 nan 0.000 0.488 350 T N -2.564 112.017 114.554 0.044 0.000 2.896 350 T HA 0.305 4.655 4.350 0.001 0.000 0.297 350 T C 0.902 175.634 174.700 0.054 0.000 1.108 350 T CA -0.939 61.160 62.100 -0.001 0.000 1.004 350 T CB 2.221 71.041 68.868 -0.080 0.000 1.159 350 T HN 0.460 nan 8.240 nan 0.000 0.499 351 E N 0.501 120.677 120.200 -0.040 0.000 2.085 351 E HA -0.255 4.095 4.350 0.001 0.000 0.194 351 E C 1.405 177.893 176.600 -0.187 0.000 0.994 351 E CA 2.007 58.381 56.400 -0.043 0.000 0.801 351 E CB -0.197 29.445 29.700 -0.095 0.000 0.743 351 E HN 0.831 nan 8.360 nan 0.000 0.453 352 D N -0.037 120.097 120.400 -0.443 0.000 2.104 352 D HA -0.200 4.441 4.640 0.001 0.000 0.194 352 D C 1.753 177.963 176.300 -0.150 0.000 0.994 352 D CA 1.619 55.409 54.000 -0.350 0.000 0.830 352 D CB -0.133 40.479 40.800 -0.314 0.000 0.959 352 D HN 0.135 nan 8.370 nan 0.000 0.452 353 N N -0.781 117.832 118.700 -0.145 0.000 2.188 353 N HA -0.120 4.620 4.740 0.001 0.000 0.184 353 N C 1.647 177.052 175.510 -0.175 0.000 1.018 353 N CA 0.576 53.541 53.050 -0.142 0.000 0.858 353 N CB -0.439 37.917 38.487 -0.219 0.000 0.989 353 N HN 0.270 nan 8.380 nan 0.000 0.426 354 F N 1.015 120.860 119.950 -0.174 0.000 2.171 354 F HA -0.085 4.443 4.527 0.001 0.000 0.300 354 F C 2.366 178.053 175.800 -0.188 0.000 1.090 354 F CA 0.543 58.347 58.000 -0.326 0.000 1.293 354 F CB -0.570 38.264 39.000 -0.276 0.000 1.013 354 F HN -0.188 nan 8.300 nan 0.000 0.486 355 V N 0.011 120.014 119.914 0.149 0.000 2.392 355 V HA -0.328 3.793 4.120 0.001 0.000 0.249 355 V C 2.236 178.416 176.094 0.143 0.000 1.059 355 V CA 1.874 64.286 62.300 0.187 0.000 1.051 355 V CB -0.556 31.318 31.823 0.085 0.000 0.658 355 V HN 0.292 nan 8.190 nan 0.000 0.455 356 K N -0.861 119.582 120.400 0.071 0.000 2.001 356 K HA -0.122 4.198 4.320 0.001 0.000 0.208 356 K C 2.052 178.658 176.600 0.011 0.000 1.048 356 K CA 1.644 57.950 56.287 0.032 0.000 0.932 356 K CB -0.357 32.130 32.500 -0.022 0.000 0.715 356 K HN 0.329 nan 8.250 nan 0.000 0.437 357 F N 0.186 120.021 119.950 -0.191 0.000 2.161 357 F HA -0.173 4.355 4.527 0.001 0.000 0.300 357 F C 1.955 177.715 175.800 -0.066 0.000 1.089 357 F CA 1.263 59.132 58.000 -0.218 0.000 1.282 357 F CB -0.314 38.423 39.000 -0.438 0.000 1.010 357 F HN -0.039 nan 8.300 nan 0.000 0.485 358 F N 0.002 120.095 119.950 0.239 0.000 2.502 358 F HA 0.001 4.528 4.527 0.001 0.000 0.298 358 F C 1.097 176.987 175.800 0.151 0.000 1.111 358 F CA 0.313 58.417 58.000 0.173 0.000 1.445 358 F CB -0.993 38.117 39.000 0.184 0.000 1.081 358 F HN -0.214 nan 8.300 nan 0.000 0.558 359 K N -0.340 120.249 120.400 0.314 0.000 3.150 359 K HA -0.131 4.190 4.320 0.001 0.000 0.267 359 K C -0.660 176.188 176.600 0.414 0.000 1.028 359 K CA 0.707 57.170 56.287 0.293 0.000 0.753 359 K CB -1.866 30.765 32.500 0.219 0.000 1.288 359 K HN 0.195 nan 8.250 nan 0.000 0.473 360 V N -2.907 117.208 119.914 0.334 0.000 3.103 360 V HA 0.738 4.859 4.120 0.001 0.000 0.318 360 V C 0.022 176.009 176.094 -0.179 0.000 1.114 360 V CA -1.431 61.005 62.300 0.227 0.000 1.020 360 V CB 1.942 33.915 31.823 0.250 0.000 1.085 360 V HN 0.103 nan 8.190 nan 0.000 0.446 361 L N 2.715 123.624 121.223 -0.524 0.000 2.312 361 L HA 0.696 5.037 4.340 0.001 0.000 0.281 361 L C -0.399 176.404 176.870 -0.111 0.000 1.070 361 L CA 0.537 54.954 54.840 -0.705 0.000 0.805 361 L CB 0.680 42.105 42.059 -1.057 0.000 1.174 361 L HN 1.073 nan 8.230 nan 0.000 0.434 362 N N 1.290 119.923 118.700 -0.112 0.000 2.494 362 N HA 0.467 5.208 4.740 0.001 0.000 0.270 362 N C -1.387 173.937 175.510 -0.310 0.000 1.285 362 N CA -0.915 52.039 53.050 -0.160 0.000 0.812 362 N CB 1.577 40.057 38.487 -0.011 0.000 1.557 362 N HN 0.593 nan 8.380 nan 0.000 0.487 363 R N 1.490 121.656 120.500 -0.558 0.000 2.619 363 R HA 0.053 4.394 4.340 0.001 0.000 0.268 363 R C 0.123 176.417 176.300 -0.010 0.000 0.990 363 R CA -0.001 55.872 56.100 -0.378 0.000 1.092 363 R CB 0.318 30.418 30.300 -0.334 0.000 0.935 363 R HN 0.491 nan 8.270 nan 0.000 0.415 364 K N 1.575 121.978 120.400 0.005 0.000 2.076 364 K HA 0.023 4.343 4.320 0.001 0.000 0.204 364 K C 0.331 177.047 176.600 0.193 0.000 1.051 364 K CA 1.177 57.543 56.287 0.131 0.000 0.949 364 K CB 0.108 32.651 32.500 0.071 0.000 0.726 364 K HN 0.649 nan 8.250 nan 0.000 0.443 365 T N 1.009 115.541 114.554 -0.036 0.000 2.856 365 T HA 0.219 4.570 4.350 0.001 0.000 0.283 365 T C 0.325 174.714 174.700 -0.518 0.000 1.008 365 T CA -0.676 61.286 62.100 -0.230 0.000 0.997 365 T CB 1.342 70.141 68.868 -0.116 0.000 0.992 365 T HN 0.030 nan 8.240 nan 0.000 0.454 366 F N 2.567 121.799 119.950 -1.196 0.000 2.287 366 F HA 0.016 4.543 4.527 0.001 0.000 0.301 366 F C 1.163 176.808 175.800 -0.258 0.000 1.069 366 F CA 1.305 58.783 58.000 -0.869 0.000 1.372 366 F CB -0.351 38.191 39.000 -0.764 0.000 1.056 366 F HN 0.465 nan 8.300 nan 0.000 0.523 367 L N 0.941 122.010 121.223 -0.257 0.000 2.779 367 L HA 0.089 4.430 4.340 0.001 0.000 0.239 367 L C 0.064 176.675 176.870 -0.432 0.000 1.245 367 L CA -0.229 54.484 54.840 -0.211 0.000 1.064 367 L CB -1.179 40.808 42.059 -0.120 0.000 1.350 367 L HN 0.028 nan 8.230 nan 0.000 0.455 368 N N 0.176 118.602 118.700 -0.456 0.000 2.472 368 N HA 0.435 5.175 4.740 0.001 0.000 0.289 368 N C -0.778 174.419 175.510 -0.522 0.000 1.156 368 N CA -0.281 52.435 53.050 -0.558 0.000 0.940 368 N CB 1.559 39.848 38.487 -0.331 0.000 1.200 368 N HN -0.156 nan 8.380 nan 0.000 0.511 369 F N 0.197 120.109 119.950 -0.064 0.000 2.436 369 F HA 0.315 4.843 4.527 0.000 0.000 0.340 369 F C 0.777 176.613 175.800 0.060 0.000 1.113 369 F CA -0.993 56.979 58.000 -0.046 0.000 1.022 369 F CB 0.727 39.749 39.000 0.036 0.000 1.128 369 F HN 0.099 nan 8.300 nan 0.000 0.466 370 D N 2.734 123.301 120.400 0.279 0.000 2.341 370 D HA 0.168 4.808 4.640 0.001 0.000 0.245 370 D C 0.783 177.377 176.300 0.490 0.000 1.106 370 D CA -0.081 54.158 54.000 0.399 0.000 0.905 370 D CB 1.617 42.701 40.800 0.473 0.000 1.202 370 D HN 0.442 nan 8.370 nan 0.000 0.426 371 K N 0.092 120.698 120.400 0.344 0.000 2.335 371 K HA 0.337 4.658 4.320 0.001 0.000 0.195 371 K C 0.379 176.814 176.600 -0.276 0.000 1.058 371 K CA 0.149 56.520 56.287 0.140 0.000 0.988 371 K CB 0.959 33.502 32.500 0.073 0.000 0.880 371 K HN 0.450 nan 8.250 nan 0.000 0.513 372 A N 0.371 122.887 122.820 -0.506 0.000 2.564 372 A HA 0.553 4.874 4.320 0.001 0.000 0.291 372 A C -1.359 175.649 177.584 -0.960 0.000 1.102 372 A CA -0.662 50.674 52.037 -1.170 0.000 0.660 372 A CB 1.200 19.653 19.000 -0.911 0.000 1.283 372 A HN -0.143 nan 8.150 nan 0.000 0.430 373 V N 0.317 119.612 119.914 -1.031 0.000 2.483 373 V HA 0.683 4.803 4.120 0.001 0.000 0.295 373 V C -1.141 174.534 176.094 -0.698 0.000 1.035 373 V CA -0.212 61.699 62.300 -0.648 0.000 0.896 373 V CB 0.985 32.465 31.823 -0.573 0.000 0.986 373 V HN 0.625 nan 8.190 nan 0.000 0.447 374 F N 2.539 122.393 119.950 -0.160 0.000 2.507 374 F HA 0.591 5.118 4.527 0.001 0.000 0.325 374 F C 0.120 175.901 175.800 -0.030 0.000 1.116 374 F CA -1.010 56.958 58.000 -0.053 0.000 0.930 374 F CB 2.018 41.064 39.000 0.075 0.000 1.146 374 F HN 0.324 nan 8.300 nan 0.000 0.447 375 K N 4.767 125.238 120.400 0.118 0.000 2.249 375 K HA 0.660 4.980 4.320 0.001 0.000 0.280 375 K C -0.779 175.774 176.600 -0.079 0.000 1.033 375 K CA -0.192 56.025 56.287 -0.116 0.000 0.946 375 K CB 0.454 32.866 32.500 -0.147 0.000 1.005 375 K HN 0.660 nan 8.250 nan 0.000 0.469 376 I N -0.321 120.139 120.570 -0.184 0.000 3.174 376 I HA 0.619 4.790 4.170 0.001 0.000 0.313 376 I C -1.368 174.649 176.117 -0.166 0.000 1.155 376 I CA -1.078 60.140 61.300 -0.137 0.000 0.977 376 I CB 2.478 40.479 38.000 0.001 0.000 1.248 376 I HN 0.506 nan 8.210 nan 0.000 0.453 377 N N 2.585 121.210 118.700 -0.124 0.000 2.581 377 N HA 0.445 5.185 4.740 0.001 0.000 0.279 377 N C -0.522 174.922 175.510 -0.110 0.000 1.124 377 N CA -0.497 52.482 53.050 -0.118 0.000 0.833 377 N CB 1.510 39.943 38.487 -0.091 0.000 1.338 377 N HN 0.835 nan 8.380 nan 0.000 0.533 378 I N 1.939 122.396 120.570 -0.188 0.000 3.419 378 I HA -0.048 4.123 4.170 0.001 0.000 0.286 378 I C 1.562 177.597 176.117 -0.138 0.000 1.268 378 I CA 0.198 61.325 61.300 -0.289 0.000 1.414 378 I CB 0.434 38.026 38.000 -0.679 0.000 1.074 378 I HN 0.310 nan 8.210 nan 0.000 0.457 379 V N 1.599 121.457 119.914 -0.094 0.000 2.261 379 V HA -0.106 4.015 4.120 0.001 0.000 0.246 379 V C -1.345 174.744 176.094 -0.009 0.000 1.047 379 V CA 1.249 63.522 62.300 -0.045 0.000 1.015 379 V CB -1.681 30.117 31.823 -0.041 0.000 0.642 379 V HN 0.285 nan 8.190 nan 0.000 0.446 380 P HA -0.033 nan 4.420 nan 0.000 0.262 380 P C 0.541 177.858 177.300 0.028 0.000 1.182 380 P CA 0.655 63.760 63.100 0.008 0.000 0.761 380 P CB 0.278 31.979 31.700 0.002 0.000 0.795 381 K N 3.193 123.609 120.400 0.027 0.000 2.362 381 K HA -0.091 4.230 4.320 0.001 0.000 0.200 381 K C 1.294 177.913 176.600 0.032 0.000 1.046 381 K CA 0.993 57.300 56.287 0.033 0.000 0.952 381 K CB -0.194 32.321 32.500 0.025 0.000 0.753 381 K HN 0.361 nan 8.250 nan 0.000 0.466 382 V N -1.606 118.324 119.914 0.028 0.000 3.306 382 V HA -0.001 4.120 4.120 0.001 0.000 0.264 382 V C 1.049 177.171 176.094 0.045 0.000 1.149 382 V CA 1.068 63.385 62.300 0.029 0.000 1.143 382 V CB -0.335 31.499 31.823 0.019 0.000 0.767 382 V HN 0.204 nan 8.190 nan 0.000 0.476 383 N N -0.943 117.792 118.700 0.059 0.000 2.439 383 N HA 0.195 4.936 4.740 0.001 0.000 0.176 383 N C -0.242 175.371 175.510 0.172 0.000 1.029 383 N CA 0.670 53.781 53.050 0.102 0.000 0.886 383 N CB 0.399 38.927 38.487 0.069 0.000 1.057 383 N HN 0.711 nan 8.380 nan 0.000 0.437 384 Y N -0.023 120.227 120.300 -0.084 0.000 2.480 384 Y HA 0.383 4.934 4.550 0.001 0.000 0.329 384 Y C -1.050 174.777 175.900 -0.123 0.000 1.127 384 Y CA -1.012 56.968 58.100 -0.200 0.000 1.037 384 Y CB 1.205 39.405 38.460 -0.435 0.000 1.320 384 Y HN -0.045 nan 8.280 nan 0.000 0.446 385 T N 2.508 116.835 114.554 -0.379 0.000 2.916 385 T HA 0.453 4.803 4.350 0.001 0.000 0.292 385 T C 0.907 175.451 174.700 -0.261 0.000 1.064 385 T CA -0.744 61.252 62.100 -0.174 0.000 1.011 385 T CB 1.346 70.180 68.868 -0.056 0.000 1.152 385 T HN 0.661 nan 8.240 nan 0.000 0.510 386 I N -0.244 120.317 120.570 -0.016 0.000 2.264 386 I HA -0.134 4.037 4.170 0.001 0.000 0.248 386 I C 1.662 177.752 176.117 -0.045 0.000 1.111 386 I CA 1.635 62.944 61.300 0.016 0.000 1.382 386 I CB -0.265 37.819 38.000 0.140 0.000 1.060 386 I HN 0.665 nan 8.210 nan 0.000 0.418 387 Y N -0.156 120.115 120.300 -0.047 0.000 2.476 387 Y HA -0.041 4.510 4.550 0.001 0.000 0.283 387 Y C 1.807 177.684 175.900 -0.038 0.000 1.109 387 Y CA 0.707 58.805 58.100 -0.004 0.000 1.246 387 Y CB 0.186 38.658 38.460 0.019 0.000 1.068 387 Y HN 0.137 nan 8.280 nan 0.000 0.552 388 D N -1.813 118.585 120.400 -0.004 0.000 2.474 388 D HA 0.217 4.857 4.640 0.001 0.000 0.213 388 D C 1.609 177.780 176.300 -0.215 0.000 1.120 388 D CA 0.948 54.922 54.000 -0.044 0.000 0.836 388 D CB 0.739 41.539 40.800 0.001 0.000 1.019 388 D HN 0.315 nan 8.370 nan 0.000 0.507 389 G N 1.711 110.148 108.800 -0.605 0.000 2.565 389 G HA2 -0.386 3.574 3.960 0.001 0.000 0.295 389 G HA3 -0.386 3.574 3.960 0.001 0.000 0.295 389 G C 0.668 175.023 174.900 -0.909 0.000 1.165 389 G CA 0.377 44.725 45.100 -1.252 0.000 0.977 389 G HN 0.229 nan 8.290 nan 0.000 0.546 390 F N 2.071 121.951 119.950 -0.117 0.000 2.619 390 F HA 0.280 4.807 4.527 0.001 0.000 0.293 390 F C 1.807 177.661 175.800 0.091 0.000 1.119 390 F CA 0.654 58.725 58.000 0.118 0.000 1.445 390 F CB 0.103 39.298 39.000 0.325 0.000 1.119 390 F HN 0.134 nan 8.300 nan 0.000 0.573 391 N N 2.269 121.123 118.700 0.257 0.000 3.254 391 N HA 0.108 4.848 4.740 0.001 0.000 0.308 391 N C -0.335 175.234 175.510 0.099 0.000 1.281 391 N CA 0.126 53.290 53.050 0.189 0.000 1.212 391 N CB -0.328 38.279 38.487 0.200 0.000 1.478 391 N HN 0.188 nan 8.380 nan 0.000 0.548 392 L N 1.398 122.673 121.223 0.086 0.000 2.640 392 L HA -0.074 4.266 4.340 0.001 0.000 0.280 392 L C 1.493 178.385 176.870 0.038 0.000 1.229 392 L CA 0.115 54.982 54.840 0.046 0.000 0.919 392 L CB 0.079 42.168 42.059 0.049 0.000 1.168 392 L HN 0.268 nan 8.230 nan 0.000 0.496 393 R N 3.670 124.185 120.500 0.025 0.000 2.738 393 R HA 0.100 4.440 4.340 0.001 0.000 0.268 393 R C 0.165 176.472 176.300 0.012 0.000 1.062 393 R CA -0.542 55.568 56.100 0.017 0.000 1.158 393 R CB 0.147 30.454 30.300 0.012 0.000 1.046 393 R HN 0.730 nan 8.270 nan 0.000 0.493 394 N N -0.951 117.753 118.700 0.007 0.000 2.714 394 N HA -0.190 4.550 4.740 0.001 0.000 0.250 394 N C -0.751 174.764 175.510 0.009 0.000 1.117 394 N CA 1.845 54.898 53.050 0.005 0.000 0.719 394 N CB -1.534 36.953 38.487 0.001 0.000 1.081 394 N HN 0.955 nan 8.380 nan 0.000 0.557 395 T N -3.606 110.957 114.554 0.014 0.000 2.838 395 T HA 0.407 4.758 4.350 0.001 0.000 0.292 395 T C 0.783 175.495 174.700 0.019 0.000 1.113 395 T CA -0.595 61.516 62.100 0.018 0.000 1.008 395 T CB 1.454 70.338 68.868 0.028 0.000 1.259 395 T HN 0.064 nan 8.240 nan 0.000 0.520 396 N N 0.263 118.975 118.700 0.020 0.000 2.413 396 N HA 0.020 4.760 4.740 0.001 0.000 0.207 396 N C 0.395 175.924 175.510 0.032 0.000 1.206 396 N CA -0.080 52.981 53.050 0.019 0.000 0.832 396 N CB -0.260 38.235 38.487 0.014 0.000 1.037 396 N HN 0.410 nan 8.380 nan 0.000 0.467 397 L N -0.059 121.191 121.223 0.045 0.000 2.616 397 L HA 0.367 4.707 4.340 0.001 0.000 0.229 397 L C 2.132 179.047 176.870 0.076 0.000 1.110 397 L CA 0.231 55.116 54.840 0.076 0.000 0.884 397 L CB -0.152 41.965 42.059 0.098 0.000 1.115 397 L HN 0.267 nan 8.230 nan 0.000 0.481 398 A N -0.719 122.124 122.820 0.039 0.000 2.178 398 A HA 0.552 4.872 4.320 0.001 0.000 0.211 398 A C 1.239 178.798 177.584 -0.041 0.000 1.157 398 A CA 0.612 52.658 52.037 0.016 0.000 0.780 398 A CB -0.266 18.739 19.000 0.009 0.000 0.828 398 A HN 0.217 nan 8.150 nan 0.000 0.476 399 A N -0.578 122.216 122.820 -0.043 0.000 2.312 399 A HA 0.546 4.867 4.320 0.001 0.000 0.328 399 A C 0.406 177.921 177.584 -0.115 0.000 1.158 399 A CA -0.222 51.755 52.037 -0.099 0.000 0.821 399 A CB -0.201 18.766 19.000 -0.055 0.000 1.170 399 A HN 0.551 nan 8.150 nan 0.000 0.490 400 N N 0.098 118.648 118.700 -0.250 0.000 2.710 400 N HA -0.233 4.508 4.740 0.001 0.000 0.249 400 N C -0.806 174.727 175.510 0.039 0.000 1.059 400 N CA 0.654 53.599 53.050 -0.175 0.000 0.720 400 N CB -1.554 36.958 38.487 0.041 0.000 0.983 400 N HN 0.807 nan 8.380 nan 0.000 0.544 401 F N -2.501 117.525 119.950 0.127 0.000 3.079 401 F HA -0.289 4.238 4.527 0.001 0.000 0.274 401 F C 1.278 177.223 175.800 0.242 0.000 0.940 401 F CA 0.377 58.476 58.000 0.166 0.000 0.932 401 F CB -1.978 37.079 39.000 0.096 0.000 0.891 401 F HN 0.320 nan 8.300 nan 0.000 0.722 402 N N 0.743 119.596 118.700 0.255 0.000 2.289 402 N HA -0.105 4.636 4.740 0.001 0.000 0.184 402 N C 2.176 177.796 175.510 0.184 0.000 1.016 402 N CA 1.320 54.483 53.050 0.188 0.000 0.872 402 N CB -0.446 38.100 38.487 0.098 0.000 0.973 402 N HN 0.629 nan 8.380 nan 0.000 0.433 403 G N 0.364 109.305 108.800 0.235 0.000 2.443 403 G HA2 -0.215 3.746 3.960 0.001 0.000 0.219 403 G HA3 -0.215 3.746 3.960 0.001 0.000 0.219 403 G C 1.370 176.446 174.900 0.293 0.000 1.131 403 G CA 0.335 45.600 45.100 0.275 0.000 0.775 403 G HN 0.386 nan 8.290 nan 0.000 0.547 404 Q N -0.218 119.762 119.800 0.301 0.000 2.398 404 Q HA 0.047 4.388 4.340 0.001 0.000 0.204 404 Q C 0.634 176.575 176.000 -0.099 0.000 0.932 404 Q CA -0.365 55.527 55.803 0.148 0.000 0.916 404 Q CB 0.130 29.051 28.738 0.305 0.000 1.024 404 Q HN 0.313 nan 8.270 nan 0.000 0.504 405 N N 1.148 119.838 118.700 -0.015 0.000 2.452 405 N HA -0.024 4.716 4.740 0.001 0.000 0.266 405 N C 0.160 175.388 175.510 -0.470 0.000 1.175 405 N CA 0.565 53.355 53.050 -0.433 0.000 0.945 405 N CB 1.273 39.552 38.487 -0.345 0.000 1.063 405 N HN -0.064 nan 8.380 nan 0.000 0.472 406 T N 2.969 117.112 114.554 -0.684 0.000 3.118 406 T HA 0.002 4.352 4.350 0.001 0.000 0.260 406 T C 1.193 175.695 174.700 -0.331 0.000 1.139 406 T CA 0.676 62.381 62.100 -0.659 0.000 1.085 406 T CB 0.294 68.607 68.868 -0.925 0.000 0.934 406 T HN 0.554 nan 8.240 nan 0.000 0.518 407 E N 0.919 120.945 120.200 -0.290 0.000 2.065 407 E HA 0.124 4.475 4.350 0.001 0.000 0.191 407 E C 2.216 178.743 176.600 -0.121 0.000 0.960 407 E CA 0.404 56.699 56.400 -0.175 0.000 0.824 407 E CB -0.147 29.447 29.700 -0.176 0.000 0.793 407 E HN 0.425 nan 8.360 nan 0.000 0.459 408 I N 1.983 122.476 120.570 -0.129 0.000 2.058 408 I HA -0.254 3.916 4.170 0.001 0.000 0.235 408 I C 1.736 177.834 176.117 -0.032 0.000 1.053 408 I CA 1.156 62.415 61.300 -0.068 0.000 1.313 408 I CB -0.387 37.580 38.000 -0.056 0.000 1.039 408 I HN 0.013 nan 8.210 nan 0.000 0.396 409 N N 2.074 120.770 118.700 -0.007 0.000 2.652 409 N HA -0.066 4.674 4.740 0.001 0.000 0.259 409 N C 1.012 176.555 175.510 0.055 0.000 1.240 409 N CA 0.005 53.081 53.050 0.044 0.000 0.951 409 N CB -0.752 37.808 38.487 0.122 0.000 1.281 409 N HN 0.343 nan 8.380 nan 0.000 0.507 410 N N -0.107 118.595 118.700 0.004 0.000 2.348 410 N HA -0.192 4.548 4.740 0.001 0.000 0.185 410 N C 0.889 176.388 175.510 -0.018 0.000 1.019 410 N CA 0.758 53.806 53.050 -0.002 0.000 0.880 410 N CB -0.075 38.399 38.487 -0.023 0.000 0.965 410 N HN 0.309 nan 8.380 nan 0.000 0.437 411 M N 0.579 120.155 119.600 -0.041 0.000 2.562 411 M HA 0.074 4.555 4.480 0.001 0.000 0.257 411 M C 0.855 177.072 176.300 -0.138 0.000 1.099 411 M CA 0.497 55.759 55.300 -0.063 0.000 1.099 411 M CB -0.702 31.873 32.600 -0.042 0.000 1.427 411 M HN 0.181 nan 8.290 nan 0.000 0.489 412 N N -0.424 118.119 118.700 -0.263 0.000 2.299 412 N HA 0.111 4.851 4.740 0.001 0.000 0.187 412 N C -0.831 174.103 175.510 -0.960 0.000 1.099 412 N CA 0.304 53.010 53.050 -0.573 0.000 0.867 412 N CB 0.685 38.747 38.487 -0.709 0.000 0.974 412 N HN 0.139 nan 8.380 nan 0.000 0.477 413 F N 0.058 119.868 119.950 -0.233 0.000 2.536 413 F HA 0.323 4.850 4.527 0.001 0.000 0.322 413 F C -0.105 175.651 175.800 -0.074 0.000 1.144 413 F CA -0.759 57.065 58.000 -0.294 0.000 0.924 413 F CB 1.807 40.310 39.000 -0.828 0.000 1.181 413 F HN -0.393 nan 8.300 nan 0.000 0.438 414 T N 3.199 117.895 114.554 0.237 0.000 2.788 414 T HA 0.209 4.559 4.350 0.001 0.000 0.296 414 T C -0.233 174.652 174.700 0.309 0.000 1.009 414 T CA -0.857 61.373 62.100 0.216 0.000 0.949 414 T CB 0.853 69.765 68.868 0.073 0.000 0.946 414 T HN 0.446 nan 8.240 nan 0.000 0.453 415 K N 3.569 124.148 120.400 0.298 0.000 2.451 415 K HA 0.213 4.534 4.320 0.001 0.000 0.280 415 K C 0.291 176.800 176.600 -0.152 0.000 1.020 415 K CA -0.093 56.118 56.287 -0.126 0.000 1.008 415 K CB 0.374 32.753 32.500 -0.202 0.000 0.917 415 K HN 0.572 nan 8.250 nan 0.000 0.478 416 L N 3.213 124.266 121.223 -0.283 0.000 2.642 416 L HA 0.217 4.558 4.340 0.001 0.000 0.233 416 L C 0.257 177.039 176.870 -0.147 0.000 1.077 416 L CA 0.009 54.738 54.840 -0.185 0.000 0.879 416 L CB 0.330 42.182 42.059 -0.345 0.000 1.151 416 L HN 0.640 nan 8.230 nan 0.000 0.495 417 K N 0.097 120.314 120.400 -0.304 0.000 2.636 417 K HA 0.217 4.538 4.320 0.001 0.000 0.268 417 K C -1.707 174.614 176.600 -0.465 0.000 0.958 417 K CA -0.555 55.591 56.287 -0.236 0.000 0.875 417 K CB 1.402 33.885 32.500 -0.029 0.000 1.382 417 K HN -0.132 nan 8.250 nan 0.000 0.405 418 N N 1.531 120.033 118.700 -0.331 0.000 2.492 418 N HA 0.423 5.163 4.740 0.001 0.000 0.289 418 N C -1.283 174.072 175.510 -0.258 0.000 1.133 418 N CA -0.488 52.325 53.050 -0.396 0.000 0.961 418 N CB 0.523 38.886 38.487 -0.206 0.000 1.186 418 N HN 0.215 nan 8.380 nan 0.000 0.493 419 F N 1.095 121.019 119.950 -0.043 0.000 2.334 419 F HA 0.264 4.791 4.527 0.001 0.000 0.365 419 F C 1.658 177.442 175.800 -0.027 0.000 1.124 419 F CA -0.873 57.130 58.000 0.004 0.000 1.166 419 F CB -0.186 38.846 39.000 0.054 0.000 1.355 419 F HN 0.496 nan 8.300 nan 0.000 0.532 420 T N 2.195 116.827 114.554 0.131 0.000 2.624 420 T HA -0.146 4.204 4.350 0.001 0.000 0.268 420 T C -1.094 173.554 174.700 -0.087 0.000 1.041 420 T CA 1.260 63.370 62.100 0.016 0.000 1.159 420 T CB -0.967 67.914 68.868 0.021 0.000 0.863 420 T HN 0.248 nan 8.240 nan 0.000 0.434 421 P HA 0.468 nan 4.420 nan 0.000 0.277 421 P C -0.443 176.216 177.300 -1.069 0.000 1.240 421 P CA -0.228 62.552 63.100 -0.535 0.000 0.798 421 P CB 0.742 32.276 31.700 -0.278 0.000 0.979 422 G N 1.131 109.200 108.800 -1.219 0.000 2.574 422 G HA2 0.579 4.540 3.960 0.001 0.000 0.306 422 G HA3 0.579 4.540 3.960 0.001 0.000 0.306 422 G C -0.465 173.918 174.900 -0.862 0.000 1.334 422 G CA -0.141 44.475 45.100 -0.807 0.000 0.954 422 G HN 0.805 nan 8.290 nan 0.000 0.500 423 H N -0.214 118.305 119.070 -0.919 0.000 1.795 423 H HA -0.089 4.467 4.556 0.001 0.000 0.115 423 H C 0.618 175.381 175.328 -0.942 0.000 1.231 423 H CA 0.448 55.980 56.048 -0.860 0.000 0.432 423 H CB -0.895 28.541 29.762 -0.542 0.000 0.316 423 H HN 0.637 nan 8.280 nan 0.000 0.207 424 H N 0.457 119.039 119.070 -0.814 0.000 3.109 424 H HA 0.579 5.136 4.556 0.001 0.000 0.190 424 H C -0.068 175.146 175.328 -0.191 0.000 1.535 424 H CA -0.390 55.347 56.048 -0.518 0.000 1.670 424 H CB 1.435 30.807 29.762 -0.650 0.000 1.373 424 H HN 0.387 nan 8.280 nan 0.000 0.920 425 H N -1.940 117.191 119.070 0.103 0.000 3.971 425 H HA 0.192 4.748 4.556 0.001 0.000 0.370 425 H C -0.420 174.880 175.328 -0.048 0.000 1.647 425 H CA -0.225 55.889 56.048 0.111 0.000 1.211 425 H CB 2.129 31.948 29.762 0.095 0.000 1.343 425 H HN 0.742 nan 8.280 nan 0.000 0.748 426 H N -0.751 118.327 119.070 0.013 0.000 5.336 426 H HA 0.373 4.930 4.556 0.001 0.000 0.097 426 H C -0.566 174.890 175.328 0.213 0.000 1.317 426 H CA 0.694 56.690 56.048 -0.087 0.000 0.237 426 H CB 1.178 30.836 29.762 -0.174 0.000 1.687 426 H HN 0.654 nan 8.280 nan 0.000 0.126 427 H N -1.874 117.116 119.070 -0.133 0.000 2.837 427 H HA 0.151 4.707 4.556 0.001 0.000 0.256 427 H C -0.450 174.750 175.328 -0.212 0.000 1.467 427 H CA -0.436 55.504 56.048 -0.180 0.000 1.131 427 H CB 0.244 29.769 29.762 -0.395 0.000 1.788 427 H HN 0.560 nan 8.280 nan 0.000 0.568 428 H N 0.000 119.180 119.070 0.183 0.000 2.539 428 H HA 0.000 4.557 4.556 0.001 0.000 0.296 428 H CA 0.000 56.095 56.048 0.078 0.000 1.023 428 H CB 0.000 29.863 29.762 0.168 0.000 1.292 428 H HN 0.000 nan 8.280 nan 0.000 0.496