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 3a36_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXADLTGSIP GIDEALSFME VMKHIKRQEQ DATA SEQUENCE DEGETFDTVI FDTAPTGHTL RFLQLPNTLS KLLEKFGEIT NKLGPMLNSF DATA SEQUENCE MGAGNVDISG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAENDQEHN CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYELE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.143 176.094 0.082 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.740 31.823 -0.139 0.000 1.184 6 E N 5.387 125.697 120.200 0.183 0.000 2.316 6 E HA 0.254 4.603 4.350 -0.001 0.000 0.275 6 E C -2.035 174.735 176.600 0.283 0.000 1.029 6 E CA -1.789 54.737 56.400 0.210 0.000 0.871 6 E CB 1.370 31.184 29.700 0.190 0.000 1.022 6 E HN 0.480 nan 8.360 nan 0.000 0.418 7 P HA -0.036 nan 4.420 nan 0.000 0.232 7 P C -1.426 175.965 177.300 0.152 0.000 1.738 7 P CA 0.410 63.617 63.100 0.178 0.000 0.948 7 P CB -0.388 31.398 31.700 0.143 0.000 1.943 8 N N 0.043 118.832 118.700 0.148 0.000 3.116 8 N HA 0.174 4.913 4.740 -0.001 0.000 0.244 8 N C -0.432 175.043 175.510 -0.058 0.000 1.485 8 N CA -0.824 52.262 53.050 0.061 0.000 0.884 8 N CB 0.676 39.199 38.487 0.060 0.000 1.415 8 N HN -0.154 nan 8.380 nan 0.000 0.524 9 L N 0.359 121.532 121.223 -0.082 0.000 2.818 9 L HA 0.161 4.501 4.340 -0.001 0.000 0.243 9 L C 1.694 178.466 176.870 -0.164 0.000 1.185 9 L CA -0.206 54.522 54.840 -0.186 0.000 0.988 9 L CB -0.783 41.194 42.059 -0.137 0.000 1.292 9 L HN 0.685 nan 8.230 nan 0.000 0.519 10 H N 1.582 120.550 119.070 -0.170 0.000 2.321 10 H HA -0.251 4.304 4.556 -0.001 0.000 0.295 10 H C 2.400 177.648 175.328 -0.134 0.000 1.102 10 H CA 2.236 58.209 56.048 -0.126 0.000 1.266 10 H CB 0.183 29.898 29.762 -0.078 0.000 1.363 10 H HN 0.400 nan 8.280 nan 0.000 0.492 11 S N -0.336 115.180 115.700 -0.306 0.000 2.399 11 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 11 S C 2.312 176.734 174.600 -0.297 0.000 1.022 11 S CA 1.181 59.196 58.200 -0.309 0.000 0.983 11 S CB -0.571 62.538 63.200 -0.151 0.000 0.803 11 S HN 0.506 nan 8.310 nan 0.000 0.480 12 L N 0.568 121.601 121.223 -0.316 0.000 2.068 12 L HA 0.181 4.520 4.340 -0.001 0.000 0.204 12 L C 2.411 179.121 176.870 -0.267 0.000 1.076 12 L CA 1.239 55.878 54.840 -0.335 0.000 0.753 12 L CB -0.356 41.506 42.059 -0.328 0.000 0.910 12 L HN 0.333 nan 8.230 nan 0.000 0.439 13 I N -0.477 119.946 120.570 -0.245 0.000 2.423 13 I HA -0.289 3.880 4.170 -0.001 0.000 0.254 13 I C 1.998 177.998 176.117 -0.196 0.000 1.151 13 I CA 1.386 62.561 61.300 -0.208 0.000 1.421 13 I CB -0.254 37.643 38.000 -0.171 0.000 1.079 13 I HN 0.242 nan 8.210 nan 0.000 0.431 14 T N -0.691 113.704 114.554 -0.266 0.000 3.044 14 T HA 0.055 4.405 4.350 -0.001 0.000 0.250 14 T C 0.900 175.527 174.700 -0.123 0.000 1.081 14 T CA 0.060 62.020 62.100 -0.233 0.000 1.040 14 T CB 0.026 68.615 68.868 -0.464 0.000 0.962 14 T HN 0.224 nan 8.240 nan 0.000 0.506 15 S N 1.027 116.662 115.700 -0.109 0.000 2.558 15 S HA 0.014 4.483 4.470 -0.001 0.000 0.293 15 S C 1.156 175.789 174.600 0.055 0.000 1.292 15 S CA 0.328 58.527 58.200 -0.003 0.000 1.063 15 S CB 0.721 63.934 63.200 0.022 0.000 0.831 15 S HN 0.278 nan 8.310 nan 0.000 0.499 16 T N 2.974 117.567 114.554 0.064 0.000 3.084 16 T HA 0.215 4.564 4.350 -0.001 0.000 0.270 16 T C 1.247 175.971 174.700 0.041 0.000 1.008 16 T CA 0.459 62.586 62.100 0.043 0.000 0.900 16 T CB -0.053 68.828 68.868 0.021 0.000 1.084 16 T HN 0.673 nan 8.240 nan 0.000 0.538 17 T N -0.278 114.329 114.554 0.089 0.000 2.969 17 T HA 0.234 4.583 4.350 -0.001 0.000 0.250 17 T C 0.032 174.724 174.700 -0.013 0.000 1.021 17 T CA 0.003 62.123 62.100 0.034 0.000 1.003 17 T CB -0.066 68.812 68.868 0.017 0.000 1.040 17 T HN 0.394 nan 8.240 nan 0.000 0.492 18 H N 1.331 120.398 119.070 -0.005 0.000 2.683 18 H HA 0.398 4.953 4.556 -0.001 0.000 0.339 18 H C 1.014 176.283 175.328 -0.098 0.000 1.081 18 H CA 0.360 56.406 56.048 -0.005 0.000 1.432 18 H CB 1.125 30.895 29.762 0.012 0.000 1.462 18 H HN 0.143 nan 8.280 nan 0.000 0.557 19 K N 1.984 122.316 120.400 -0.112 0.000 2.435 19 K HA 0.115 4.434 4.320 -0.001 0.000 0.199 19 K C -0.746 175.372 176.600 -0.803 0.000 1.153 19 K CA 0.128 56.086 56.287 -0.547 0.000 0.974 19 K CB 0.861 32.900 32.500 -0.769 0.000 0.997 19 K HN 0.490 nan 8.250 nan 0.000 0.547 20 W N 1.639 122.986 121.300 0.078 0.000 2.715 20 W HA 0.492 5.152 4.660 -0.001 0.000 0.331 20 W C -0.908 175.537 176.519 -0.122 0.000 1.031 20 W CA -0.488 56.833 57.345 -0.039 0.000 1.237 20 W CB 0.743 30.185 29.460 -0.030 0.000 1.378 20 W HN -0.237 nan 8.180 nan 0.000 0.454 21 I N 3.779 124.334 120.570 -0.025 0.000 2.439 21 I HA 0.370 4.540 4.170 -0.001 0.000 0.285 21 I C -0.963 175.087 176.117 -0.111 0.000 1.021 21 I CA -0.888 60.390 61.300 -0.037 0.000 1.091 21 I CB 0.843 38.821 38.000 -0.036 0.000 1.242 21 I HN 0.155 nan 8.210 nan 0.000 0.439 22 F N 5.528 125.521 119.950 0.071 0.000 2.404 22 F HA 0.542 5.069 4.527 -0.001 0.000 0.339 22 F C 0.195 175.674 175.800 -0.535 0.000 1.105 22 F CA -0.707 57.251 58.000 -0.069 0.000 1.087 22 F CB 1.659 40.682 39.000 0.038 0.000 1.143 22 F HN 0.021 nan 8.300 nan 0.000 0.491 23 V N 2.468 122.227 119.914 -0.258 0.000 2.483 23 V HA 0.859 4.978 4.120 -0.001 0.000 0.297 23 V C 0.007 175.910 176.094 -0.318 0.000 1.027 23 V CA -0.624 61.435 62.300 -0.402 0.000 0.855 23 V CB 1.289 33.014 31.823 -0.163 0.000 0.995 23 V HN 0.936 nan 8.190 nan 0.000 0.424 24 G N 2.043 110.608 108.800 -0.392 0.000 2.694 24 G HA2 0.860 4.819 3.960 -0.001 0.000 0.290 24 G HA3 0.860 4.819 3.960 -0.001 0.000 0.290 24 G C -0.579 174.378 174.900 0.096 0.000 1.386 24 G CA -0.480 44.631 45.100 0.018 0.000 0.872 24 G HN 1.222 nan 8.290 nan 0.000 0.475 25 G N -0.168 108.689 108.800 0.094 0.000 2.299 25 G HA2 0.438 4.397 3.960 -0.001 0.000 0.312 25 G HA3 0.438 4.397 3.960 -0.001 0.000 0.312 25 G C -1.151 173.773 174.900 0.040 0.000 1.654 25 G CA -0.760 44.378 45.100 0.064 0.000 0.912 25 G HN 0.572 nan 8.290 nan 0.000 0.667 26 K N 1.027 121.443 120.400 0.026 0.000 2.118 26 K HA 0.712 5.031 4.320 -0.001 0.000 0.264 26 K C 0.810 177.421 176.600 0.018 0.000 1.000 26 K CA 0.884 57.181 56.287 0.018 0.000 0.929 26 K CB 1.248 33.752 32.500 0.006 0.000 1.021 26 K HN 2.063 nan 8.250 nan 0.000 0.463 27 G N 0.930 109.741 108.800 0.018 0.000 2.631 27 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.504 27 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.504 27 G C -0.081 174.827 174.900 0.013 0.000 1.306 27 G CA -0.570 44.540 45.100 0.016 0.000 0.897 27 G HN 0.783 nan 8.290 nan 0.000 0.520 28 G N -0.497 108.309 108.800 0.010 0.000 3.209 28 G HA2 0.573 4.532 3.960 -0.001 0.000 0.274 28 G HA3 0.573 4.532 3.960 -0.001 0.000 0.274 28 G C 1.092 175.994 174.900 0.004 0.000 0.850 28 G CA 0.910 46.013 45.100 0.006 0.000 1.907 28 G HN 1.997 nan 8.290 nan 0.000 0.591 29 V N -0.265 119.654 119.914 0.008 0.000 3.376 29 V HA 0.558 4.677 4.120 -0.001 0.000 0.313 29 V C 1.334 177.436 176.094 0.014 0.000 1.393 29 V CA 0.039 62.345 62.300 0.011 0.000 1.125 29 V CB -0.396 31.435 31.823 0.014 0.000 1.037 29 V HN 1.131 nan 8.190 nan 0.000 0.440 30 G N 1.219 110.023 108.800 0.005 0.000 2.182 30 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.248 30 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.248 30 G C 0.903 175.813 174.900 0.017 0.000 1.042 30 G CA 0.601 45.704 45.100 0.004 0.000 0.775 30 G HN 0.455 nan 8.290 nan 0.000 0.501 31 K N -0.130 120.278 120.400 0.014 0.000 2.009 31 K HA -0.092 4.227 4.320 -0.001 0.000 0.210 31 K C 2.511 179.116 176.600 0.009 0.000 1.049 31 K CA 2.262 58.557 56.287 0.013 0.000 0.929 31 K CB -0.708 31.803 32.500 0.019 0.000 0.714 31 K HN 0.402 nan 8.250 nan 0.000 0.440 32 T N 0.779 115.338 114.554 0.009 0.000 2.652 32 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 32 T C 1.873 176.566 174.700 -0.012 0.000 1.039 32 T CA 2.230 64.333 62.100 0.005 0.000 1.153 32 T CB -0.511 68.361 68.868 0.007 0.000 0.863 32 T HN 0.381 nan 8.240 nan 0.000 0.428 33 T N 1.903 116.444 114.554 -0.021 0.000 2.699 33 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 33 T C 2.394 177.118 174.700 0.039 0.000 1.036 33 T CA 1.581 63.669 62.100 -0.020 0.000 1.147 33 T CB -0.466 68.385 68.868 -0.028 0.000 0.862 33 T HN 0.322 nan 8.240 nan 0.000 0.446 34 S N 1.219 116.948 115.700 0.048 0.000 2.368 34 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 34 S C 2.511 177.109 174.600 -0.004 0.000 1.030 34 S CA 1.144 59.368 58.200 0.039 0.000 0.999 34 S CB -0.392 62.823 63.200 0.024 0.000 0.844 34 S HN 0.451 nan 8.310 nan 0.000 0.459 35 S N 0.827 116.521 115.700 -0.011 0.000 2.356 35 S HA -0.138 4.331 4.470 -0.001 0.000 0.223 35 S C 2.174 176.768 174.600 -0.011 0.000 1.032 35 S CA 1.289 59.477 58.200 -0.020 0.000 1.005 35 S CB -0.566 62.633 63.200 -0.003 0.000 0.867 35 S HN 0.627 nan 8.310 nan 0.000 0.449 36 C N 1.288 120.588 119.300 -0.000 0.000 2.446 36 C HA -0.003 4.457 4.460 -0.001 0.000 0.277 36 C C 3.067 178.058 174.990 0.001 0.000 1.275 36 C CA 0.668 59.698 59.018 0.020 0.000 1.727 36 C CB -1.449 26.196 27.740 -0.158 0.000 2.010 36 C HN 0.537 nan 8.230 nan 0.000 0.486 37 S N 1.082 116.773 115.700 -0.015 0.000 2.368 37 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 37 S C 1.658 176.213 174.600 -0.075 0.000 1.030 37 S CA 1.400 59.583 58.200 -0.027 0.000 0.999 37 S CB -0.380 62.821 63.200 0.001 0.000 0.844 37 S HN 0.571 nan 8.310 nan 0.000 0.459 38 I N 1.536 122.058 120.570 -0.080 0.000 2.226 38 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 38 I C 2.690 178.707 176.117 -0.167 0.000 1.100 38 I CA 1.057 62.285 61.300 -0.121 0.000 1.374 38 I CB -0.516 37.419 38.000 -0.109 0.000 1.057 38 I HN 0.272 nan 8.210 nan 0.000 0.413 39 A N 1.236 123.979 122.820 -0.130 0.000 1.873 39 A HA -0.159 4.160 4.320 -0.001 0.000 0.215 39 A C 2.276 179.730 177.584 -0.217 0.000 1.186 39 A CA 1.423 53.358 52.037 -0.171 0.000 0.616 39 A CB -0.754 18.208 19.000 -0.063 0.000 0.823 39 A HN 0.337 nan 8.150 nan 0.000 0.442 40 I N -1.071 119.441 120.570 -0.097 0.000 2.142 40 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 40 I C 2.781 178.799 176.117 -0.166 0.000 1.078 40 I CA 1.716 62.967 61.300 -0.082 0.000 1.343 40 I CB -0.427 37.572 38.000 -0.003 0.000 1.046 40 I HN 0.286 nan 8.210 nan 0.000 0.405 41 Q N 0.432 120.132 119.800 -0.168 0.000 2.112 41 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 41 Q C 2.202 178.053 176.000 -0.247 0.000 0.987 41 Q CA 2.022 57.718 55.803 -0.178 0.000 0.858 41 Q CB -0.297 28.346 28.738 -0.159 0.000 0.905 41 Q HN 0.414 nan 8.270 nan 0.000 0.420 42 M N -1.385 117.986 119.600 -0.382 0.000 2.067 42 M HA -0.174 4.305 4.480 -0.001 0.000 0.260 42 M C 1.952 177.780 176.300 -0.786 0.000 1.069 42 M CA 1.690 56.629 55.300 -0.601 0.000 1.117 42 M CB -0.252 31.830 32.600 -0.864 0.000 1.334 42 M HN 0.289 nan 8.290 nan 0.000 0.407 43 A N 0.190 122.496 122.820 -0.856 0.000 1.908 43 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 43 A C 2.020 179.518 177.584 -0.142 0.000 1.181 43 A CA 1.498 53.258 52.037 -0.462 0.000 0.627 43 A CB -1.085 17.784 19.000 -0.218 0.000 0.818 43 A HN 0.518 nan 8.150 nan 0.000 0.445 44 L N 0.355 121.494 121.223 -0.140 0.000 2.093 44 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 44 L C 2.676 179.517 176.870 -0.047 0.000 1.085 44 L CA 1.629 56.428 54.840 -0.067 0.000 0.755 44 L CB -0.454 41.563 42.059 -0.068 0.000 0.904 44 L HN 0.597 nan 8.230 nan 0.000 0.435 45 S N -1.824 113.834 115.700 -0.070 0.000 2.593 45 S HA -0.002 4.467 4.470 -0.001 0.000 0.217 45 S C 0.894 175.499 174.600 0.008 0.000 0.966 45 S CA -0.049 58.131 58.200 -0.032 0.000 0.914 45 S CB 0.082 63.255 63.200 -0.045 0.000 0.776 45 S HN 0.467 nan 8.310 nan 0.000 0.523 46 Q N 0.696 120.524 119.800 0.047 0.000 3.230 46 Q HA 0.264 4.603 4.340 -0.001 0.000 0.303 46 Q C -2.471 173.626 176.000 0.162 0.000 0.884 46 Q CA -1.716 54.165 55.803 0.129 0.000 0.859 46 Q CB 1.547 30.436 28.738 0.252 0.000 1.432 46 Q HN 0.245 nan 8.270 nan 0.000 0.403 47 P HA -0.219 nan 4.420 nan 0.000 0.219 47 P C 0.855 178.189 177.300 0.056 0.000 1.146 47 P CA 1.276 64.417 63.100 0.069 0.000 0.808 47 P CB 0.131 31.852 31.700 0.034 0.000 0.779 48 N N -0.525 118.201 118.700 0.042 0.000 2.453 48 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 48 N C 0.509 176.005 175.510 -0.022 0.000 1.041 48 N CA 1.054 54.108 53.050 0.007 0.000 0.900 48 N CB -0.252 38.236 38.487 0.002 0.000 0.961 48 N HN 0.227 nan 8.380 nan 0.000 0.443 49 K N -0.078 120.319 120.400 -0.005 0.000 2.295 49 K HA 0.312 4.631 4.320 -0.001 0.000 0.239 49 K C -0.808 175.686 176.600 -0.176 0.000 0.991 49 K CA -0.757 55.439 56.287 -0.151 0.000 0.845 49 K CB 1.496 33.814 32.500 -0.304 0.000 1.197 49 K HN -0.175 nan 8.250 nan 0.000 0.441 50 Q N 1.220 120.823 119.800 -0.329 0.000 2.290 50 Q HA 0.402 4.741 4.340 -0.001 0.000 0.259 50 Q C -1.617 174.202 176.000 -0.301 0.000 0.941 50 Q CA -0.155 55.528 55.803 -0.199 0.000 0.912 50 Q CB 0.659 29.260 28.738 -0.229 0.000 1.244 50 Q HN 0.301 nan 8.270 nan 0.000 0.441 51 F N 2.103 122.123 119.950 0.116 0.000 2.508 51 F HA 0.502 5.028 4.527 -0.002 0.000 0.325 51 F C -0.444 175.379 175.800 0.039 0.000 1.090 51 F CA -0.926 57.110 58.000 0.060 0.000 0.945 51 F CB 1.372 40.349 39.000 -0.040 0.000 1.156 51 F HN 0.266 nan 8.300 nan 0.000 0.463 52 L N 4.921 126.109 121.223 -0.059 0.000 2.349 52 L HA 0.559 4.898 4.340 -0.001 0.000 0.278 52 L C -1.793 174.873 176.870 -0.339 0.000 0.996 52 L CA -0.997 53.561 54.840 -0.470 0.000 0.825 52 L CB 1.644 43.012 42.059 -1.151 0.000 1.243 52 L HN 0.592 nan 8.230 nan 0.000 0.412 53 L N 6.889 127.936 121.223 -0.294 0.000 2.276 53 L HA 0.534 4.874 4.340 -0.001 0.000 0.286 53 L C -0.856 175.862 176.870 -0.254 0.000 1.024 53 L CA 0.079 54.774 54.840 -0.242 0.000 0.826 53 L CB 1.259 43.210 42.059 -0.180 0.000 1.211 53 L HN 0.585 nan 8.230 nan 0.000 0.422 54 I N 3.485 123.918 120.570 -0.230 0.000 2.441 54 I HA 0.560 4.729 4.170 -0.001 0.000 0.295 54 I C -0.478 175.642 176.117 0.005 0.000 0.994 54 I CA -0.107 61.117 61.300 -0.128 0.000 1.144 54 I CB 1.872 39.791 38.000 -0.135 0.000 1.314 54 I HN 0.687 nan 8.210 nan 0.000 0.445 55 S N 3.228 118.947 115.700 0.031 0.000 2.600 55 S HA 0.533 5.002 4.470 -0.001 0.000 0.300 55 S C 0.155 174.803 174.600 0.080 0.000 1.087 55 S CA -0.360 57.883 58.200 0.072 0.000 0.965 55 S CB 2.022 65.252 63.200 0.050 0.000 1.089 55 S HN 0.715 nan 8.310 nan 0.000 0.496 56 T N 1.339 115.945 114.554 0.088 0.000 2.955 56 T HA 0.185 4.534 4.350 -0.001 0.000 0.251 56 T C -0.201 174.512 174.700 0.022 0.000 1.002 56 T CA -0.074 62.066 62.100 0.067 0.000 0.970 56 T CB -0.179 68.754 68.868 0.108 0.000 1.091 56 T HN 0.741 nan 8.240 nan 0.000 0.495 57 D N 2.962 123.376 120.400 0.023 0.000 2.502 57 D HA 0.035 4.674 4.640 -0.001 0.000 0.249 57 D C -1.747 174.510 176.300 -0.072 0.000 1.188 57 D CA -1.462 52.538 54.000 -0.000 0.000 0.890 57 D CB 1.199 42.012 40.800 0.022 0.000 1.140 57 D HN 0.053 nan 8.370 nan 0.000 0.505 58 P HA -0.091 nan 4.420 nan 0.000 0.223 58 P C 0.686 177.895 177.300 -0.152 0.000 1.144 58 P CA 1.020 64.035 63.100 -0.141 0.000 0.783 58 P CB 0.158 31.831 31.700 -0.046 0.000 0.771 59 A N -1.396 121.393 122.820 -0.052 0.000 2.168 59 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 59 A C 0.378 178.040 177.584 0.129 0.000 1.152 59 A CA 0.493 52.554 52.037 0.039 0.000 0.716 59 A CB -1.094 17.936 19.000 0.050 0.000 0.794 59 A HN 0.241 nan 8.150 nan 0.000 0.465 60 H N -0.468 118.651 119.070 0.082 0.000 2.882 60 H HA -0.137 4.419 4.556 -0.001 0.000 0.314 60 H C 1.021 176.418 175.328 0.115 0.000 1.270 60 H CA 0.768 56.880 56.048 0.107 0.000 1.165 60 H CB -1.825 28.002 29.762 0.109 0.000 1.436 60 H HN 0.874 nan 8.280 nan 0.000 0.431 61 N N 0.700 119.495 118.700 0.157 0.000 2.149 61 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 61 N C 1.997 177.603 175.510 0.160 0.000 1.019 61 N CA 1.544 54.670 53.050 0.126 0.000 0.857 61 N CB -0.623 37.910 38.487 0.077 0.000 0.997 61 N HN 0.539 nan 8.380 nan 0.000 0.426 62 L N 0.021 121.361 121.223 0.195 0.000 2.027 62 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 62 L C 2.413 179.558 176.870 0.459 0.000 1.074 62 L CA 1.209 56.199 54.840 0.251 0.000 0.745 62 L CB -0.603 41.508 42.059 0.087 0.000 0.898 62 L HN 0.175 nan 8.230 nan 0.000 0.433 63 S N -0.209 115.794 115.700 0.505 0.000 2.368 63 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 63 S C 1.602 176.390 174.600 0.313 0.000 1.030 63 S CA 1.791 60.296 58.200 0.509 0.000 0.999 63 S CB -0.279 63.097 63.200 0.293 0.000 0.844 63 S HN 0.503 nan 8.310 nan 0.000 0.459 64 D N 1.056 121.591 120.400 0.226 0.000 2.219 64 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 64 D C 1.809 178.172 176.300 0.104 0.000 0.970 64 D CA 1.070 55.152 54.000 0.136 0.000 0.851 64 D CB -0.182 40.682 40.800 0.107 0.000 0.943 64 D HN 0.322 nan 8.370 nan 0.000 0.488 65 A N -0.697 122.193 122.820 0.116 0.000 1.872 65 A HA 0.005 4.324 4.320 -0.001 0.000 0.214 65 A C 1.842 179.366 177.584 -0.100 0.000 1.187 65 A CA 0.784 52.800 52.037 -0.035 0.000 0.614 65 A CB -0.855 18.078 19.000 -0.111 0.000 0.826 65 A HN 0.316 nan 8.150 nan 0.000 0.442 66 F N -0.773 119.265 119.950 0.148 0.000 2.569 66 F HA 0.299 4.825 4.527 -0.002 0.000 0.295 66 F C 1.930 177.803 175.800 0.122 0.000 1.115 66 F CA 0.899 59.000 58.000 0.167 0.000 1.450 66 F CB 0.085 39.279 39.000 0.323 0.000 1.107 66 F HN 0.387 nan 8.300 nan 0.000 0.563 67 G N 0.779 109.735 108.800 0.260 0.000 2.137 67 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.237 67 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.237 67 G C 0.018 174.964 174.900 0.076 0.000 1.002 67 G CA 0.053 45.231 45.100 0.130 0.000 0.702 67 G HN 0.384 nan 8.290 nan 0.000 0.515 68 E N -0.811 119.427 120.200 0.064 0.000 2.370 68 E HA 0.629 4.978 4.350 -0.001 0.000 0.259 68 E C -0.351 176.005 176.600 -0.406 0.000 0.947 68 E CA -1.040 55.214 56.400 -0.243 0.000 0.809 68 E CB 1.384 30.793 29.700 -0.485 0.000 1.300 68 E HN 0.135 nan 8.360 nan 0.000 0.419 69 K N 1.430 121.474 120.400 -0.592 0.000 2.425 69 K HA 0.377 4.696 4.320 -0.001 0.000 0.259 69 K C -1.296 174.963 176.600 -0.569 0.000 0.978 69 K CA -0.268 55.761 56.287 -0.431 0.000 0.883 69 K CB 0.667 33.020 32.500 -0.246 0.000 1.110 69 K HN 0.232 nan 8.250 nan 0.000 0.436 70 F N 0.242 120.189 119.950 -0.005 0.000 2.483 70 F HA 0.681 5.207 4.527 -0.001 0.000 0.329 70 F C 1.137 176.966 175.800 0.048 0.000 1.064 70 F CA -0.510 57.501 58.000 0.019 0.000 0.986 70 F CB 1.877 40.897 39.000 0.033 0.000 1.218 70 F HN 0.566 nan 8.300 nan 0.000 0.484 71 G N 0.357 109.311 108.800 0.255 0.000 3.003 71 G HA2 0.240 4.199 3.960 -0.001 0.000 0.243 71 G HA3 0.240 4.199 3.960 -0.001 0.000 0.243 71 G C 0.036 175.049 174.900 0.188 0.000 1.176 71 G CA -0.642 44.583 45.100 0.209 0.000 0.812 71 G HN 0.304 nan 8.290 nan 0.000 0.584 72 K N 0.354 120.846 120.400 0.153 0.000 2.283 72 K HA 0.034 4.353 4.320 -0.001 0.000 0.202 72 K C -0.139 176.532 176.600 0.118 0.000 1.048 72 K CA 0.751 57.125 56.287 0.144 0.000 0.948 72 K CB 0.014 32.581 32.500 0.112 0.000 0.742 72 K HN 0.294 nan 8.250 nan 0.000 0.458 73 D N 0.613 121.075 120.400 0.103 0.000 2.193 73 D HA 0.261 4.900 4.640 -0.001 0.000 0.244 73 D C -0.520 175.851 176.300 0.119 0.000 1.064 73 D CA -0.175 53.881 54.000 0.094 0.000 0.845 73 D CB 1.606 42.447 40.800 0.069 0.000 1.148 73 D HN 0.002 nan 8.370 nan 0.000 0.464 74 A N 3.740 126.634 122.820 0.124 0.000 2.531 74 A HA 0.254 4.573 4.320 -0.001 0.000 0.236 74 A C 0.293 177.974 177.584 0.162 0.000 1.062 74 A CA 0.271 52.395 52.037 0.144 0.000 0.760 74 A CB 0.364 19.498 19.000 0.224 0.000 0.995 74 A HN 0.521 nan 8.150 nan 0.000 0.501 75 R N 1.654 122.269 120.500 0.191 0.000 2.604 75 R HA 0.265 4.604 4.340 -0.001 0.000 0.281 75 R C -1.095 175.318 176.300 0.187 0.000 1.020 75 R CA -0.841 55.367 56.100 0.180 0.000 0.899 75 R CB 2.211 32.618 30.300 0.179 0.000 1.205 75 R HN 0.780 nan 8.270 nan 0.000 0.450 76 K N 1.490 121.962 120.400 0.121 0.000 2.401 76 K HA 0.131 4.450 4.320 -0.001 0.000 0.278 76 K C 0.049 176.706 176.600 0.095 0.000 1.018 76 K CA -0.214 56.126 56.287 0.089 0.000 0.981 76 K CB 0.933 33.467 32.500 0.056 0.000 0.933 76 K HN 0.221 nan 8.250 nan 0.000 0.477 77 V N 3.506 123.439 119.914 0.031 0.000 2.540 77 V HA -0.060 4.059 4.120 -0.001 0.000 0.297 77 V C 0.368 176.482 176.094 0.032 0.000 1.024 77 V CA 0.159 62.457 62.300 -0.003 0.000 1.105 77 V CB 0.758 32.425 31.823 -0.261 0.000 0.938 77 V HN 0.769 nan 8.190 nan 0.000 0.482 78 T N 4.953 119.536 114.554 0.049 0.000 2.765 78 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 78 T C 1.139 175.873 174.700 0.057 0.000 0.946 78 T CA 0.934 63.058 62.100 0.039 0.000 1.185 78 T CB 0.184 69.066 68.868 0.024 0.000 0.887 78 T HN 1.344 nan 8.240 nan 0.000 0.532 79 G N 3.193 112.019 108.800 0.043 0.000 2.205 79 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.180 79 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.180 79 G C -0.021 174.905 174.900 0.042 0.000 1.004 79 G CA -0.615 44.512 45.100 0.045 0.000 0.670 79 G HN 0.559 nan 8.290 nan 0.000 0.496 80 M N 0.207 119.830 119.600 0.039 0.000 2.591 80 M HA 0.443 4.922 4.480 -0.001 0.000 0.306 80 M C 0.313 176.632 176.300 0.030 0.000 1.190 80 M CA -0.793 54.528 55.300 0.034 0.000 0.889 80 M CB 1.724 34.345 32.600 0.035 0.000 1.728 80 M HN -0.010 nan 8.290 nan 0.000 0.458 81 N N 1.204 119.923 118.700 0.032 0.000 2.432 81 N HA 0.006 4.745 4.740 -0.001 0.000 0.174 81 N C 0.389 175.924 175.510 0.041 0.000 1.037 81 N CA 0.671 53.738 53.050 0.029 0.000 0.892 81 N CB 0.268 38.767 38.487 0.021 0.000 1.049 81 N HN 0.641 nan 8.380 nan 0.000 0.442 82 N N 0.469 119.212 118.700 0.071 0.000 2.351 82 N HA 0.132 4.871 4.740 -0.001 0.000 0.254 82 N C -0.709 174.916 175.510 0.191 0.000 1.241 82 N CA -0.258 52.863 53.050 0.118 0.000 0.883 82 N CB 0.091 38.669 38.487 0.151 0.000 1.202 82 N HN 0.022 nan 8.380 nan 0.000 0.512 83 L N -0.082 121.214 121.223 0.121 0.000 2.409 83 L HA 0.676 5.015 4.340 -0.001 0.000 0.272 83 L C -1.141 175.748 176.870 0.032 0.000 0.980 83 L CA -0.152 54.745 54.840 0.096 0.000 0.826 83 L CB 2.177 44.244 42.059 0.013 0.000 1.268 83 L HN 0.012 nan 8.230 nan 0.000 0.407 84 S N 2.893 118.618 115.700 0.043 0.000 2.568 84 S HA 0.772 5.241 4.470 -0.001 0.000 0.293 84 S C -1.206 173.269 174.600 -0.209 0.000 1.089 84 S CA -0.488 57.708 58.200 -0.007 0.000 0.945 84 S CB 1.613 64.929 63.200 0.193 0.000 1.077 84 S HN 0.744 nan 8.310 nan 0.000 0.485 85 C N 2.634 121.740 119.300 -0.323 0.000 2.493 85 C HA 0.773 5.232 4.460 -0.001 0.000 0.326 85 C C -0.246 174.599 174.990 -0.241 0.000 1.200 85 C CA -0.677 58.014 59.018 -0.544 0.000 1.739 85 C CB 0.909 27.783 27.740 -1.444 0.000 2.300 85 C HN 0.911 nan 8.230 nan 0.000 0.500 86 M N 2.701 122.191 119.600 -0.184 0.000 2.183 86 M HA 0.376 4.855 4.480 -0.001 0.000 0.277 86 M C -1.480 174.832 176.300 0.021 0.000 0.995 86 M CA 0.054 55.341 55.300 -0.021 0.000 0.969 86 M CB 1.211 33.775 32.600 -0.060 0.000 1.659 86 M HN 0.744 nan 8.290 nan 0.000 0.462 87 E N 6.457 126.733 120.200 0.126 0.000 2.113 87 E HA 0.570 4.919 4.350 -0.001 0.000 0.273 87 E C -1.028 175.651 176.600 0.131 0.000 0.924 87 E CA -0.418 56.064 56.400 0.137 0.000 0.764 87 E CB 2.045 31.906 29.700 0.269 0.000 1.104 87 E HN 0.656 nan 8.360 nan 0.000 0.406 88 I N 0.786 121.404 120.570 0.080 0.000 3.170 88 I HA 0.365 4.534 4.170 -0.001 0.000 0.312 88 I C -0.193 175.945 176.117 0.035 0.000 1.085 88 I CA -0.853 60.496 61.300 0.082 0.000 0.999 88 I CB 1.921 39.955 38.000 0.056 0.000 1.233 88 I HN 0.346 nan 8.210 nan 0.000 0.467 89 D N 3.137 123.562 120.400 0.042 0.000 2.363 89 D HA 0.220 4.859 4.640 -0.001 0.000 0.258 89 D C -1.924 174.387 176.300 0.019 0.000 1.259 89 D CA -1.571 52.444 54.000 0.026 0.000 0.921 89 D CB 1.708 42.526 40.800 0.031 0.000 1.201 89 D HN 0.189 nan 8.370 nan 0.000 0.524 90 P HA -0.216 nan 4.420 nan 0.000 0.215 90 P C 1.585 178.886 177.300 0.002 0.000 1.163 90 P CA 0.939 64.008 63.100 -0.052 0.000 0.894 90 P CB 0.372 32.053 31.700 -0.033 0.000 0.791 91 S N -0.161 115.553 115.700 0.024 0.000 2.368 91 S HA -0.226 4.243 4.470 -0.001 0.000 0.226 91 S C 2.154 176.775 174.600 0.036 0.000 1.044 91 S CA 2.005 60.224 58.200 0.032 0.000 1.062 91 S CB -1.164 62.059 63.200 0.037 0.000 0.931 91 S HN 0.237 nan 8.310 nan 0.000 0.440 92 A N 2.191 125.036 122.820 0.041 0.000 1.851 92 A HA 0.307 4.626 4.320 -0.001 0.000 0.216 92 A C 1.582 179.202 177.584 0.059 0.000 1.195 92 A CA 1.599 53.665 52.037 0.048 0.000 0.622 92 A CB -1.607 17.426 19.000 0.054 0.000 0.831 92 A HN 0.886 nan 8.150 nan 0.000 0.444 128 D N -0.525 119.875 120.400 0.001 0.000 2.535 128 D HA 0.314 4.953 4.640 -0.001 0.000 0.229 128 D C 1.042 177.342 176.300 -0.000 0.000 1.238 128 D CA 0.130 54.131 54.000 0.002 0.000 0.824 128 D CB 0.378 41.179 40.800 0.002 0.000 1.045 128 D HN 0.298 nan 8.370 nan 0.000 0.500 129 L N -0.123 121.099 121.223 -0.002 0.000 2.622 129 L HA 0.068 4.407 4.340 -0.001 0.000 0.233 129 L C 2.164 179.032 176.870 -0.004 0.000 1.156 129 L CA 0.866 55.703 54.840 -0.004 0.000 0.866 129 L CB -0.928 41.127 42.059 -0.006 0.000 0.980 129 L HN -0.050 nan 8.230 nan 0.000 0.448 130 T N 0.273 114.826 114.554 -0.001 0.000 2.555 130 T HA -0.202 4.147 4.350 -0.001 0.000 0.264 130 T C 1.631 176.330 174.700 -0.002 0.000 1.083 130 T CA 1.786 63.887 62.100 0.001 0.000 1.179 130 T CB -0.711 68.160 68.868 0.006 0.000 0.863 130 T HN 0.527 nan 8.240 nan 0.000 0.412 131 G N 0.104 108.903 108.800 -0.001 0.000 3.262 131 G HA2 0.197 4.156 3.960 -0.001 0.000 0.222 131 G HA3 0.197 4.156 3.960 -0.001 0.000 0.222 131 G C 0.908 175.804 174.900 -0.006 0.000 1.269 131 G CA 0.414 45.513 45.100 -0.003 0.000 1.032 131 G HN 0.494 nan 8.290 nan 0.000 0.502 132 S N -0.869 114.826 115.700 -0.008 0.000 3.084 132 S HA 0.273 4.742 4.470 -0.001 0.000 0.262 132 S C 0.384 174.976 174.600 -0.013 0.000 1.081 132 S CA -0.142 58.052 58.200 -0.009 0.000 0.855 132 S CB 0.507 63.702 63.200 -0.007 0.000 0.857 132 S HN 0.204 nan 8.310 nan 0.000 0.449 133 I N 3.512 124.074 120.570 -0.013 0.000 2.382 133 I HA 0.383 4.552 4.170 -0.001 0.000 0.286 133 I C -2.975 173.130 176.117 -0.020 0.000 1.002 133 I CA -2.433 58.857 61.300 -0.017 0.000 1.135 133 I CB 1.713 39.704 38.000 -0.015 0.000 1.288 133 I HN -0.063 nan 8.210 nan 0.000 0.448 134 P HA 0.084 nan 4.420 nan 0.000 0.265 134 P C 0.894 178.172 177.300 -0.036 0.000 1.193 134 P CA 0.657 63.733 63.100 -0.039 0.000 0.765 134 P CB 0.666 32.333 31.700 -0.055 0.000 0.823 135 G N 2.400 111.185 108.800 -0.025 0.000 2.176 135 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.253 135 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.253 135 G C 0.944 175.866 174.900 0.036 0.000 0.979 135 G CA 0.221 45.322 45.100 0.001 0.000 0.641 135 G HN 0.488 nan 8.290 nan 0.000 0.530 136 I N 0.223 120.801 120.570 0.014 0.000 2.233 136 I HA -0.051 4.118 4.170 -0.001 0.000 0.243 136 I C 2.413 178.540 176.117 0.018 0.000 1.093 136 I CA 1.570 62.876 61.300 0.009 0.000 1.380 136 I CB -0.292 37.707 38.000 -0.001 0.000 1.067 136 I HN 0.151 nan 8.210 nan 0.000 0.413 137 D N 0.911 121.326 120.400 0.026 0.000 2.117 137 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 137 D C 1.967 178.304 176.300 0.060 0.000 0.982 137 D CA 1.302 55.322 54.000 0.033 0.000 0.828 137 D CB 0.210 41.029 40.800 0.032 0.000 0.967 137 D HN 0.230 nan 8.370 nan 0.000 0.464 138 E N 0.750 121.008 120.200 0.097 0.000 2.038 138 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 138 E C 2.065 178.778 176.600 0.189 0.000 1.000 138 E CA 1.378 57.894 56.400 0.192 0.000 0.803 138 E CB -0.490 29.355 29.700 0.241 0.000 0.750 138 E HN 0.289 nan 8.360 nan 0.000 0.448 139 A N 0.479 123.353 122.820 0.090 0.000 1.908 139 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 139 A C 2.257 179.759 177.584 -0.135 0.000 1.181 139 A CA 1.403 53.328 52.037 -0.186 0.000 0.627 139 A CB -0.776 18.157 19.000 -0.110 0.000 0.818 139 A HN 0.209 nan 8.150 nan 0.000 0.445 140 L N -0.724 120.472 121.223 -0.046 0.000 2.046 140 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 140 L C 2.908 179.761 176.870 -0.029 0.000 1.077 140 L CA 1.515 56.332 54.840 -0.037 0.000 0.747 140 L CB -0.386 41.666 42.059 -0.012 0.000 0.896 140 L HN 0.328 nan 8.230 nan 0.000 0.432 141 S N -0.602 115.107 115.700 0.014 0.000 2.356 141 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 141 S C 1.796 176.403 174.600 0.012 0.000 1.032 141 S CA 1.268 59.484 58.200 0.026 0.000 1.005 141 S CB -0.366 62.883 63.200 0.081 0.000 0.867 141 S HN 0.319 nan 8.310 nan 0.000 0.449 142 F N 2.507 122.385 119.950 -0.121 0.000 2.102 142 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 142 F C 2.133 177.824 175.800 -0.181 0.000 1.105 142 F CA 1.336 59.237 58.000 -0.165 0.000 1.239 142 F CB -0.365 38.369 39.000 -0.443 0.000 0.991 142 F HN 0.094 nan 8.300 nan 0.000 0.474 143 M N 0.039 119.498 119.600 -0.235 0.000 2.202 143 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 143 M C 2.076 178.249 176.300 -0.213 0.000 1.063 143 M CA 1.340 56.494 55.300 -0.244 0.000 1.097 143 M CB -1.333 31.181 32.600 -0.143 0.000 1.382 143 M HN 0.189 nan 8.290 nan 0.000 0.413 144 E N 0.207 120.300 120.200 -0.178 0.000 2.051 144 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 144 E C 2.305 178.710 176.600 -0.325 0.000 0.991 144 E CA 1.121 57.421 56.400 -0.165 0.000 0.799 144 E CB -0.344 29.266 29.700 -0.150 0.000 0.748 144 E HN 0.328 nan 8.360 nan 0.000 0.449 145 V N 1.594 121.283 119.914 -0.374 0.000 2.255 145 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 145 V C 2.466 178.418 176.094 -0.237 0.000 1.051 145 V CA 1.654 63.748 62.300 -0.343 0.000 1.018 145 V CB -0.486 31.189 31.823 -0.246 0.000 0.641 145 V HN 0.284 nan 8.190 nan 0.000 0.445 146 M N -0.572 118.807 119.600 -0.369 0.000 2.346 146 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 146 M C 2.089 178.361 176.300 -0.048 0.000 1.064 146 M CA 1.588 56.760 55.300 -0.214 0.000 1.083 146 M CB -1.146 31.249 32.600 -0.342 0.000 1.399 146 M HN 0.344 nan 8.290 nan 0.000 0.435 147 K N -0.854 119.529 120.400 -0.027 0.000 2.098 147 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 147 K C 1.819 178.528 176.600 0.182 0.000 1.051 147 K CA 0.751 57.086 56.287 0.080 0.000 0.957 147 K CB 0.015 32.573 32.500 0.097 0.000 0.738 147 K HN 0.485 nan 8.250 nan 0.000 0.447 148 H N -0.046 119.019 119.070 -0.007 0.000 2.456 148 H HA -0.076 4.479 4.556 -0.001 0.000 0.296 148 H C 2.013 177.359 175.328 0.032 0.000 1.079 148 H CA 0.942 56.999 56.048 0.015 0.000 1.322 148 H CB 0.104 29.876 29.762 0.015 0.000 1.388 148 H HN 0.161 nan 8.280 nan 0.000 0.538 149 I N 1.118 121.783 120.570 0.158 0.000 2.162 149 I HA -0.227 3.942 4.170 -0.001 0.000 0.238 149 I C 2.253 178.460 176.117 0.151 0.000 1.076 149 I CA 1.200 62.575 61.300 0.123 0.000 1.353 149 I CB -0.177 37.885 38.000 0.104 0.000 1.063 149 I HN 0.104 nan 8.210 nan 0.000 0.408 150 K N 0.481 120.960 120.400 0.133 0.000 2.103 150 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 150 K C 2.264 178.919 176.600 0.092 0.000 1.048 150 K CA 1.355 57.712 56.287 0.117 0.000 0.930 150 K CB -0.235 32.320 32.500 0.092 0.000 0.716 150 K HN 0.182 nan 8.250 nan 0.000 0.444 151 R N 0.547 121.096 120.500 0.082 0.000 2.189 151 R HA -0.061 4.278 4.340 -0.001 0.000 0.218 151 R C 2.155 178.492 176.300 0.061 0.000 1.074 151 R CA 0.799 56.930 56.100 0.053 0.000 0.991 151 R CB 0.214 30.529 30.300 0.025 0.000 0.883 151 R HN 0.119 nan 8.270 nan 0.000 0.457 152 Q N 0.268 120.129 119.800 0.101 0.000 2.212 152 Q HA -0.090 4.249 4.340 -0.001 0.000 0.199 152 Q C 1.342 177.419 176.000 0.128 0.000 0.950 152 Q CA 1.237 57.115 55.803 0.125 0.000 0.863 152 Q CB 0.398 29.245 28.738 0.182 0.000 0.944 152 Q HN 0.496 nan 8.270 nan 0.000 0.465 153 E N -0.072 120.211 120.200 0.138 0.000 2.158 153 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 153 E C 1.798 178.409 176.600 0.017 0.000 0.982 153 E CA 0.561 57.004 56.400 0.073 0.000 0.823 153 E CB 0.143 29.909 29.700 0.110 0.000 0.766 153 E HN 0.095 nan 8.360 nan 0.000 0.468 154 Q N 1.138 120.957 119.800 0.032 0.000 2.187 154 Q HA -0.117 4.222 4.340 -0.001 0.000 0.199 154 Q C 1.092 177.094 176.000 0.003 0.000 0.957 154 Q CA 1.400 57.210 55.803 0.013 0.000 0.857 154 Q CB 0.199 28.948 28.738 0.019 0.000 0.929 154 Q HN 0.157 nan 8.270 nan 0.000 0.453 155 D N -0.099 120.307 120.400 0.010 0.000 2.106 155 D HA -0.128 4.511 4.640 -0.001 0.000 0.203 155 D C 1.337 177.632 176.300 -0.008 0.000 0.977 155 D CA 1.083 55.085 54.000 0.003 0.000 0.844 155 D CB -0.425 40.382 40.800 0.012 0.000 1.002 155 D HN 0.420 nan 8.370 nan 0.000 0.461 156 E N 0.146 120.340 120.200 -0.009 0.000 2.396 156 E HA -0.115 4.234 4.350 -0.001 0.000 0.200 156 E C 1.120 177.684 176.600 -0.060 0.000 1.023 156 E CA 0.836 57.216 56.400 -0.034 0.000 0.857 156 E CB -0.167 29.506 29.700 -0.045 0.000 0.775 156 E HN 0.351 nan 8.360 nan 0.000 0.525 157 G N 1.336 110.104 108.800 -0.054 0.000 2.189 157 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.267 157 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.267 157 G C 0.151 174.993 174.900 -0.096 0.000 0.975 157 G CA 0.700 45.763 45.100 -0.061 0.000 0.644 157 G HN 0.463 nan 8.290 nan 0.000 0.537 158 E N 0.761 120.870 120.200 -0.150 0.000 2.155 158 E HA 0.510 4.859 4.350 -0.001 0.000 0.264 158 E C 0.041 176.432 176.600 -0.348 0.000 0.886 158 E CA -0.191 56.070 56.400 -0.232 0.000 0.752 158 E CB 0.839 30.379 29.700 -0.267 0.000 1.133 158 E HN 0.117 nan 8.360 nan 0.000 0.414 159 T N 3.666 118.062 114.554 -0.263 0.000 2.897 159 T HA 0.262 4.611 4.350 -0.001 0.000 0.294 159 T C -0.411 174.089 174.700 -0.333 0.000 1.004 159 T CA -0.297 61.669 62.100 -0.223 0.000 1.106 159 T CB 0.087 68.895 68.868 -0.099 0.000 0.949 159 T HN 0.271 nan 8.240 nan 0.000 0.520 160 F N 3.457 123.329 119.950 -0.129 0.000 2.427 160 F HA 0.285 4.811 4.527 -0.001 0.000 0.352 160 F C 1.724 177.353 175.800 -0.285 0.000 1.100 160 F CA -0.433 57.445 58.000 -0.204 0.000 1.191 160 F CB 0.904 39.791 39.000 -0.189 0.000 1.128 160 F HN 0.674 nan 8.300 nan 0.000 0.533 161 D N 1.005 121.268 120.400 -0.229 0.000 2.162 161 D HA -0.026 4.613 4.640 -0.001 0.000 0.203 161 D C 0.333 176.386 176.300 -0.412 0.000 0.967 161 D CA 1.325 55.126 54.000 -0.333 0.000 0.840 161 D CB 0.299 40.850 40.800 -0.415 0.000 0.972 161 D HN 0.407 nan 8.370 nan 0.000 0.482 162 T N 0.348 114.616 114.554 -0.477 0.000 2.933 162 T HA 0.389 4.739 4.350 -0.001 0.000 0.305 162 T C -0.750 173.783 174.700 -0.278 0.000 1.092 162 T CA -0.544 61.318 62.100 -0.398 0.000 1.008 162 T CB 3.159 71.892 68.868 -0.226 0.000 1.102 162 T HN -0.328 nan 8.240 nan 0.000 0.469 163 V N 3.584 123.273 119.914 -0.375 0.000 2.448 163 V HA 0.543 4.663 4.120 -0.001 0.000 0.295 163 V C -0.843 175.003 176.094 -0.412 0.000 1.025 163 V CA -0.762 61.287 62.300 -0.419 0.000 0.859 163 V CB 1.537 33.040 31.823 -0.532 0.000 0.988 163 V HN 0.725 nan 8.190 nan 0.000 0.431 164 I N 5.406 125.757 120.570 -0.365 0.000 2.321 164 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 164 I C -0.412 175.501 176.117 -0.340 0.000 0.998 164 I CA 0.021 61.159 61.300 -0.270 0.000 1.227 164 I CB 0.957 38.872 38.000 -0.142 0.000 1.368 164 I HN 0.355 nan 8.210 nan 0.000 0.466 165 F N 4.219 124.096 119.950 -0.121 0.000 2.375 165 F HA 0.200 4.727 4.527 -0.001 0.000 0.362 165 F C 0.726 176.561 175.800 0.059 0.000 1.129 165 F CA -0.660 57.346 58.000 0.010 0.000 1.154 165 F CB 0.503 39.569 39.000 0.111 0.000 1.205 165 F HN 0.436 nan 8.300 nan 0.000 0.513 166 D N 3.696 124.208 120.400 0.187 0.000 2.435 166 D HA 0.038 4.677 4.640 -0.001 0.000 0.230 166 D C 0.403 176.817 176.300 0.189 0.000 1.215 166 D CA -0.265 53.810 54.000 0.125 0.000 0.947 166 D CB 0.262 41.104 40.800 0.069 0.000 1.048 166 D HN 0.513 nan 8.370 nan 0.000 0.512 167 T N 0.947 115.630 114.554 0.214 0.000 2.939 167 T HA 0.269 4.618 4.350 -0.001 0.000 0.319 167 T C 0.681 175.470 174.700 0.148 0.000 1.082 167 T CA -0.595 61.640 62.100 0.224 0.000 1.133 167 T CB 0.963 69.967 68.868 0.227 0.000 1.019 167 T HN 0.434 nan 8.240 nan 0.000 0.548 168 A N 4.593 127.496 122.820 0.139 0.000 2.477 168 A HA 0.410 4.730 4.320 -0.001 0.000 0.246 168 A C -0.332 177.295 177.584 0.071 0.000 1.078 168 A CA -1.404 50.691 52.037 0.097 0.000 0.770 168 A CB -0.222 18.834 19.000 0.094 0.000 1.011 168 A HN 0.836 nan 8.150 nan 0.000 0.494 169 P HA -0.005 nan 4.420 nan 0.000 0.239 169 P C 0.279 177.597 177.300 0.029 0.000 1.184 169 P CA 1.232 64.356 63.100 0.040 0.000 0.760 169 P CB -0.271 31.450 31.700 0.036 0.000 0.884 170 T N -5.724 108.850 114.554 0.033 0.000 2.838 170 T HA 0.614 4.963 4.350 -0.001 0.000 0.292 170 T C 0.477 175.198 174.700 0.034 0.000 1.113 170 T CA -0.099 62.019 62.100 0.030 0.000 1.008 170 T CB 1.745 70.639 68.868 0.043 0.000 1.259 170 T HN 0.197 nan 8.240 nan 0.000 0.520 171 G N 0.889 109.729 108.800 0.066 0.000 2.564 171 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.273 171 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.273 171 G C -0.478 174.491 174.900 0.115 0.000 1.242 171 G CA 0.542 45.740 45.100 0.163 0.000 0.951 171 G HN 1.276 nan 8.290 nan 0.000 0.564 172 H N 0.175 119.251 119.070 0.011 0.000 2.825 172 H HA 0.404 4.959 4.556 -0.001 0.000 0.226 172 H C 1.785 177.090 175.328 -0.038 0.000 1.414 172 H CA 1.024 57.067 56.048 -0.009 0.000 1.198 172 H CB 0.068 29.831 29.762 0.003 0.000 2.013 172 H HN 0.905 nan 8.280 nan 0.000 0.530 173 T N -0.787 113.802 114.554 0.057 0.000 2.771 173 T HA -0.302 4.047 4.350 -0.001 0.000 0.262 173 T C 1.238 175.902 174.700 -0.060 0.000 1.027 173 T CA 1.978 64.112 62.100 0.056 0.000 1.159 173 T CB -0.324 68.588 68.868 0.074 0.000 0.844 173 T HN 0.547 nan 8.240 nan 0.000 0.478 174 L N -1.840 119.196 121.223 -0.312 0.000 3.141 174 L HA 0.571 4.910 4.340 -0.001 0.000 0.263 174 L C 1.671 177.921 176.870 -1.033 0.000 1.312 174 L CA -0.761 53.523 54.840 -0.928 0.000 1.012 174 L CB 0.158 41.648 42.059 -0.948 0.000 1.408 174 L HN -0.027 nan 8.230 nan 0.000 0.559 175 R N 1.007 121.122 120.500 -0.642 0.000 2.275 175 R HA -0.014 4.325 4.340 -0.001 0.000 0.199 175 R C 1.727 177.620 176.300 -0.678 0.000 0.989 175 R CA 1.014 56.690 56.100 -0.707 0.000 1.016 175 R CB -0.173 29.995 30.300 -0.219 0.000 0.918 175 R HN 0.739 nan 8.270 nan 0.000 0.473 176 F N -0.800 118.938 119.950 -0.353 0.000 2.408 176 F HA -0.063 4.462 4.527 -0.002 0.000 0.300 176 F C 1.279 176.890 175.800 -0.315 0.000 1.090 176 F CA 0.425 58.260 58.000 -0.275 0.000 1.427 176 F CB -0.438 38.441 39.000 -0.201 0.000 1.070 176 F HN -0.091 nan 8.300 nan 0.000 0.549 177 L N 0.174 121.040 121.223 -0.596 0.000 2.450 177 L HA -0.135 4.204 4.340 -0.001 0.000 0.224 177 L C 2.271 178.978 176.870 -0.272 0.000 1.149 177 L CA 1.058 55.686 54.840 -0.354 0.000 0.816 177 L CB -0.679 41.078 42.059 -0.502 0.000 0.932 177 L HN 0.355 nan 8.230 nan 0.000 0.449 178 Q N -1.032 118.561 119.800 -0.344 0.000 2.396 178 Q HA -0.039 4.300 4.340 -0.001 0.000 0.209 178 Q C 2.018 177.952 176.000 -0.112 0.000 0.906 178 Q CA -0.007 55.671 55.803 -0.209 0.000 0.927 178 Q CB 0.287 28.884 28.738 -0.236 0.000 1.069 178 Q HN 0.299 nan 8.270 nan 0.000 0.523 179 L N 1.774 122.946 121.223 -0.086 0.000 2.021 179 L HA -0.174 4.165 4.340 -0.001 0.000 0.215 179 L C -1.056 175.793 176.870 -0.034 0.000 1.074 179 L CA 2.260 57.076 54.840 -0.039 0.000 0.760 179 L CB -1.097 40.961 42.059 -0.001 0.000 0.889 179 L HN 0.057 nan 8.230 nan 0.000 0.433 180 P HA -0.222 nan 4.420 nan 0.000 0.215 180 P C 1.407 178.691 177.300 -0.027 0.000 1.163 180 P CA 1.954 65.037 63.100 -0.028 0.000 0.894 180 P CB -0.291 31.393 31.700 -0.028 0.000 0.791 181 N N -1.332 117.350 118.700 -0.030 0.000 2.309 181 N HA -0.106 4.633 4.740 -0.001 0.000 0.182 181 N C 1.331 176.827 175.510 -0.024 0.000 1.018 181 N CA 1.545 54.580 53.050 -0.024 0.000 0.876 181 N CB -0.431 38.043 38.487 -0.023 0.000 0.972 181 N HN 0.064 nan 8.380 nan 0.000 0.434 182 T N 1.687 116.222 114.554 -0.031 0.000 2.746 182 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 182 T C 2.052 176.739 174.700 -0.023 0.000 1.039 182 T CA 0.827 62.909 62.100 -0.029 0.000 1.142 182 T CB -0.031 68.815 68.868 -0.036 0.000 0.866 182 T HN 0.173 nan 8.240 nan 0.000 0.444 183 L N 0.605 121.815 121.223 -0.022 0.000 2.023 183 L HA -0.055 4.284 4.340 -0.001 0.000 0.205 183 L C 2.920 179.781 176.870 -0.016 0.000 1.073 183 L CA 0.906 55.735 54.840 -0.018 0.000 0.745 183 L CB -0.747 41.301 42.059 -0.019 0.000 0.900 183 L HN 0.212 nan 8.230 nan 0.000 0.435 184 S N 0.192 115.882 115.700 -0.016 0.000 2.381 184 S HA -0.271 4.198 4.470 -0.001 0.000 0.230 184 S C 1.922 176.515 174.600 -0.012 0.000 1.052 184 S CA 1.684 59.876 58.200 -0.013 0.000 1.068 184 S CB -0.273 62.919 63.200 -0.013 0.000 0.918 184 S HN 0.347 nan 8.310 nan 0.000 0.448 185 K N 0.617 121.009 120.400 -0.012 0.000 2.063 185 K HA -0.044 4.275 4.320 -0.001 0.000 0.208 185 K C 2.101 178.695 176.600 -0.011 0.000 1.048 185 K CA 1.133 57.414 56.287 -0.011 0.000 0.928 185 K CB -0.351 32.142 32.500 -0.012 0.000 0.713 185 K HN 0.318 nan 8.250 nan 0.000 0.442 186 L N 0.692 121.908 121.223 -0.012 0.000 2.023 186 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 186 L C 2.018 178.883 176.870 -0.010 0.000 1.073 186 L CA 0.943 55.776 54.840 -0.011 0.000 0.745 186 L CB -0.379 41.673 42.059 -0.012 0.000 0.900 186 L HN 0.179 nan 8.230 nan 0.000 0.435 187 L N 0.031 121.248 121.223 -0.010 0.000 2.749 187 L HA -0.132 4.207 4.340 -0.001 0.000 0.245 187 L C 1.990 178.855 176.870 -0.008 0.000 1.156 187 L CA 0.531 55.366 54.840 -0.009 0.000 0.890 187 L CB -0.369 41.684 42.059 -0.010 0.000 1.036 187 L HN 0.415 nan 8.230 nan 0.000 0.441 188 E N 0.342 120.537 120.200 -0.008 0.000 2.391 188 E HA -0.037 4.312 4.350 -0.001 0.000 0.206 188 E C 2.335 178.931 176.600 -0.006 0.000 0.851 188 E CA 0.616 57.012 56.400 -0.007 0.000 1.059 188 E CB 0.308 30.004 29.700 -0.007 0.000 1.065 188 E HN 0.270 nan 8.360 nan 0.000 0.512 189 K N 0.011 120.407 120.400 -0.007 0.000 2.288 189 K HA -0.042 4.278 4.320 -0.001 0.000 0.201 189 K C 1.907 178.503 176.600 -0.006 0.000 1.048 189 K CA 1.203 57.486 56.287 -0.006 0.000 0.956 189 K CB -1.561 30.935 32.500 -0.007 0.000 0.746 189 K HN 0.279 nan 8.250 nan 0.000 0.461 190 F N 0.927 120.873 119.950 -0.006 0.000 2.234 190 F HA 0.281 4.808 4.527 -0.001 0.000 0.296 190 F C 2.717 178.514 175.800 -0.005 0.000 1.089 190 F CA 1.155 59.151 58.000 -0.005 0.000 1.343 190 F CB -1.098 37.899 39.000 -0.006 0.000 1.040 190 F HN 0.400 nan 8.300 nan 0.000 0.498 191 G N -0.482 108.315 108.800 -0.005 0.000 2.448 191 G HA2 0.129 4.088 3.960 -0.001 0.000 0.218 191 G HA3 0.129 4.088 3.960 -0.001 0.000 0.218 191 G C 1.420 176.317 174.900 -0.004 0.000 1.135 191 G CA 1.381 46.478 45.100 -0.004 0.000 0.784 191 G HN 0.732 nan 8.290 nan 0.000 0.543 192 E N -0.304 119.893 120.200 -0.004 0.000 2.435 192 E HA 0.436 4.785 4.350 -0.001 0.000 0.195 192 E C 2.156 178.754 176.600 -0.003 0.000 1.029 192 E CA 1.040 57.438 56.400 -0.004 0.000 0.865 192 E CB -0.531 29.166 29.700 -0.004 0.000 0.833 192 E HN 0.686 nan 8.360 nan 0.000 0.510 193 I N -0.440 120.127 120.570 -0.004 0.000 3.136 193 I HA 0.473 4.642 4.170 -0.001 0.000 0.262 193 I C 2.989 179.104 176.117 -0.003 0.000 1.132 193 I CA 1.815 63.113 61.300 -0.003 0.000 1.450 193 I CB -1.131 36.867 38.000 -0.004 0.000 1.315 193 I HN 0.423 nan 8.210 nan 0.000 0.460 194 T N 1.025 115.576 114.554 -0.003 0.000 2.708 194 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 194 T C 1.911 176.609 174.700 -0.003 0.000 1.037 194 T CA 2.790 64.888 62.100 -0.003 0.000 1.146 194 T CB -1.568 67.298 68.868 -0.003 0.000 0.865 194 T HN 1.052 nan 8.240 nan 0.000 0.435 195 N N 0.711 119.409 118.700 -0.003 0.000 2.571 195 N HA 0.364 5.103 4.740 -0.001 0.000 0.189 195 N C 1.437 176.946 175.510 -0.002 0.000 1.154 195 N CA 1.573 54.621 53.050 -0.003 0.000 0.907 195 N CB -0.669 37.816 38.487 -0.003 0.000 0.977 195 N HN 0.910 nan 8.380 nan 0.000 0.449 196 K N -0.661 119.738 120.400 -0.003 0.000 2.792 196 K HA 0.757 5.076 4.320 -0.001 0.000 0.207 196 K C 0.327 176.926 176.600 -0.002 0.000 1.103 196 K CA 0.451 56.737 56.287 -0.002 0.000 1.048 196 K CB -0.848 31.651 32.500 -0.002 0.000 0.777 196 K HN 0.882 nan 8.250 nan 0.000 0.468 197 L N -1.387 119.835 121.223 -0.002 0.000 2.348 197 L HA 1.022 5.361 4.340 -0.001 0.000 0.258 197 L C 0.764 177.632 176.870 -0.002 0.000 1.208 197 L CA -0.528 54.311 54.840 -0.002 0.000 1.241 197 L CB 0.498 42.555 42.059 -0.002 0.000 1.742 197 L HN 0.497 nan 8.230 nan 0.000 0.544 198 G N -2.159 106.640 108.800 -0.002 0.000 2.453 198 G HA2 0.604 4.563 3.960 -0.001 0.000 0.323 198 G HA3 0.604 4.563 3.960 -0.001 0.000 0.323 198 G C -1.917 172.982 174.900 -0.002 0.000 1.198 198 G CA -0.748 44.351 45.100 -0.002 0.000 0.959 198 G HN 0.525 nan 8.290 nan 0.000 0.482 199 P HA -0.188 nan 4.420 nan 0.000 0.216 199 P C 2.125 179.424 177.300 -0.001 0.000 1.157 199 P CA 1.434 64.534 63.100 -0.001 0.000 0.880 199 P CB 0.181 31.880 31.700 -0.001 0.000 0.791 200 M N -1.745 117.854 119.600 -0.001 0.000 2.073 200 M HA -0.128 4.351 4.480 -0.001 0.000 0.259 200 M C 2.652 178.951 176.300 -0.001 0.000 1.079 200 M CA 1.885 57.184 55.300 -0.001 0.000 1.131 200 M CB -1.437 31.163 32.600 -0.001 0.000 1.316 200 M HN -0.135 nan 8.290 nan 0.000 0.415 201 L N 0.393 121.616 121.223 -0.001 0.000 2.010 201 L HA -0.322 4.017 4.340 -0.001 0.000 0.219 201 L C 2.247 179.116 176.870 -0.002 0.000 1.077 201 L CA 3.425 58.264 54.840 -0.001 0.000 0.773 201 L CB -3.080 38.978 42.059 -0.002 0.000 0.892 201 L HN 0.647 nan 8.230 nan 0.000 0.436 202 N N -0.459 118.239 118.700 -0.002 0.000 2.025 202 N HA -0.122 4.617 4.740 -0.001 0.000 0.194 202 N C 2.480 177.989 175.510 -0.002 0.000 1.044 202 N CA 3.374 56.423 53.050 -0.002 0.000 0.851 202 N CB -1.229 37.257 38.487 -0.002 0.000 1.036 202 N HN 1.231 nan 8.380 nan 0.000 0.422 203 S N -0.909 114.790 115.700 -0.002 0.000 2.469 203 S HA 0.310 4.779 4.470 -0.001 0.000 0.238 203 S C 1.327 175.926 174.600 -0.002 0.000 0.998 203 S CA 1.307 59.506 58.200 -0.002 0.000 0.957 203 S CB -1.102 62.097 63.200 -0.002 0.000 0.764 203 S HN 1.237 nan 8.310 nan 0.000 0.514 204 F N 0.569 120.519 119.950 -0.001 0.000 2.669 204 F HA 0.688 5.214 4.527 -0.001 0.000 0.353 204 F C 0.800 176.600 175.800 -0.001 0.000 1.192 204 F CA -0.049 57.951 58.000 -0.001 0.000 1.317 204 F CB -1.110 37.890 39.000 -0.001 0.000 1.652 204 F HN 0.698 nan 8.300 nan 0.000 0.608 205 M N 1.278 120.877 119.600 -0.002 0.000 5.318 205 M HA 0.581 5.060 4.480 -0.001 0.000 0.624 205 M C 0.176 176.475 176.300 -0.002 0.000 2.360 205 M CA 0.074 55.373 55.300 -0.002 0.000 0.348 205 M CB -0.342 32.257 32.600 -0.002 0.000 1.458 205 M HN 1.438 nan 8.290 nan 0.000 0.671 206 G N 1.316 110.115 108.800 -0.001 0.000 2.354 206 G HA2 0.850 4.809 3.960 -0.001 0.000 0.266 206 G HA3 0.850 4.809 3.960 -0.001 0.000 0.266 206 G C 0.237 175.136 174.900 -0.001 0.000 1.242 206 G CA 0.519 45.618 45.100 -0.001 0.000 0.923 206 G HN 2.537 nan 8.290 nan 0.000 0.476 207 A N 1.426 124.245 122.820 -0.001 0.000 2.606 207 A HA 0.555 4.874 4.320 -0.001 0.000 0.303 207 A C 0.515 178.098 177.584 -0.002 0.000 0.981 207 A CA -0.050 51.986 52.037 -0.001 0.000 0.742 207 A CB -0.196 18.804 19.000 -0.001 0.000 1.229 207 A HN 2.003 nan 8.150 nan 0.000 0.401 208 G N 1.328 110.127 108.800 -0.001 0.000 3.015 208 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.227 208 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.227 208 G C 0.564 175.462 174.900 -0.002 0.000 0.885 208 G CA 0.821 45.920 45.100 -0.002 0.000 1.812 208 G HN 0.636 nan 8.290 nan 0.000 0.563 209 N N -0.495 118.204 118.700 -0.003 0.000 2.336 209 N HA -0.072 4.667 4.740 -0.001 0.000 0.177 209 N C 2.369 177.877 175.510 -0.004 0.000 1.018 209 N CA 0.528 53.575 53.050 -0.003 0.000 0.878 209 N CB 0.189 38.674 38.487 -0.003 0.000 0.997 209 N HN 0.241 nan 8.380 nan 0.000 0.433 210 V N 1.521 121.433 119.914 -0.004 0.000 2.913 210 V HA -0.123 3.996 4.120 -0.001 0.000 0.260 210 V C 1.685 177.776 176.094 -0.005 0.000 1.098 210 V CA 1.126 63.423 62.300 -0.004 0.000 1.121 210 V CB -0.409 31.412 31.823 -0.004 0.000 0.714 210 V HN 0.229 nan 8.190 nan 0.000 0.487 211 D N -0.338 120.060 120.400 -0.004 0.000 2.378 211 D HA -0.061 4.578 4.640 -0.001 0.000 0.227 211 D C 1.515 177.812 176.300 -0.005 0.000 1.012 211 D CA 0.683 54.681 54.000 -0.004 0.000 0.905 211 D CB 0.324 41.122 40.800 -0.003 0.000 0.895 211 D HN 0.341 nan 8.370 nan 0.000 0.532 212 I N -0.795 119.772 120.570 -0.006 0.000 3.812 212 I HA -0.080 4.089 4.170 -0.001 0.000 0.292 212 I C 2.297 178.409 176.117 -0.008 0.000 1.206 212 I CA 0.252 61.548 61.300 -0.007 0.000 1.370 212 I CB -1.088 36.908 38.000 -0.006 0.000 1.328 212 I HN -0.107 nan 8.210 nan 0.000 0.453 213 S N 1.548 117.243 115.700 -0.007 0.000 2.400 213 S HA -0.195 4.274 4.470 -0.001 0.000 0.234 213 S C 2.015 176.610 174.600 -0.009 0.000 1.049 213 S CA 2.226 60.421 58.200 -0.008 0.000 1.039 213 S CB -0.493 62.703 63.200 -0.007 0.000 0.856 213 S HN 0.542 nan 8.310 nan 0.000 0.465 214 G N 0.105 108.900 108.800 -0.009 0.000 2.430 214 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.216 214 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.216 214 G C 1.562 176.455 174.900 -0.011 0.000 1.146 214 G CA 0.267 45.361 45.100 -0.009 0.000 0.793 214 G HN 0.495 nan 8.290 nan 0.000 0.537 215 K N -0.204 120.189 120.400 -0.011 0.000 2.305 215 K HA 0.241 4.560 4.320 -0.001 0.000 0.199 215 K C 2.322 178.913 176.600 -0.016 0.000 1.047 215 K CA 0.073 56.352 56.287 -0.013 0.000 0.976 215 K CB -0.063 32.430 32.500 -0.012 0.000 0.765 215 K HN 0.272 nan 8.250 nan 0.000 0.474 216 L N 0.918 122.132 121.223 -0.015 0.000 2.109 216 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 216 L C 1.784 178.642 176.870 -0.019 0.000 1.086 216 L CA 0.805 55.635 54.840 -0.017 0.000 0.760 216 L CB -0.362 41.689 42.059 -0.014 0.000 0.910 216 L HN 0.189 nan 8.230 nan 0.000 0.437 217 N N 0.051 118.741 118.700 -0.017 0.000 2.331 217 N HA -0.195 4.544 4.740 -0.001 0.000 0.180 217 N C 1.713 177.211 175.510 -0.020 0.000 1.019 217 N CA 0.983 54.023 53.050 -0.017 0.000 0.881 217 N CB 0.118 38.597 38.487 -0.014 0.000 0.972 217 N HN 0.459 nan 8.380 nan 0.000 0.435 218 E N 0.343 120.530 120.200 -0.020 0.000 2.158 218 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 218 E C 1.836 178.417 176.600 -0.031 0.000 0.982 218 E CA 0.260 56.646 56.400 -0.023 0.000 0.823 218 E CB 0.120 29.807 29.700 -0.021 0.000 0.766 218 E HN 0.055 nan 8.360 nan 0.000 0.468 219 L N 1.571 122.774 121.223 -0.033 0.000 2.095 219 L HA -0.040 4.299 4.340 -0.001 0.000 0.204 219 L C 2.276 179.117 176.870 -0.048 0.000 1.080 219 L CA 1.706 56.520 54.840 -0.044 0.000 0.759 219 L CB -0.376 41.659 42.059 -0.041 0.000 0.914 219 L HN -0.031 nan 8.230 nan 0.000 0.439 220 K N -0.609 119.769 120.400 -0.036 0.000 2.152 220 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 220 K C 1.876 178.454 176.600 -0.037 0.000 1.048 220 K CA 1.318 57.584 56.287 -0.034 0.000 0.933 220 K CB -0.126 32.359 32.500 -0.026 0.000 0.721 220 K HN 0.436 nan 8.250 nan 0.000 0.447 221 A N 0.759 123.558 122.820 -0.036 0.000 1.968 221 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 221 A C 1.712 179.267 177.584 -0.048 0.000 1.169 221 A CA 1.406 53.422 52.037 -0.035 0.000 0.638 221 A CB -0.503 18.480 19.000 -0.028 0.000 0.812 221 A HN 0.460 nan 8.150 nan 0.000 0.446 222 N N -0.352 118.313 118.700 -0.059 0.000 2.171 222 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 222 N C 1.486 176.931 175.510 -0.108 0.000 1.021 222 N CA 1.178 54.180 53.050 -0.079 0.000 0.854 222 N CB -0.019 38.419 38.487 -0.083 0.000 0.994 222 N HN 0.240 nan 8.380 nan 0.000 0.426 223 V N 1.407 121.259 119.914 -0.104 0.000 2.626 223 V HA -0.137 3.982 4.120 -0.001 0.000 0.252 223 V C 1.699 177.741 176.094 -0.087 0.000 1.067 223 V CA 1.480 63.712 62.300 -0.112 0.000 1.081 223 V CB -0.333 31.455 31.823 -0.059 0.000 0.686 223 V HN 0.292 nan 8.190 nan 0.000 0.468 224 E N 0.231 120.391 120.200 -0.067 0.000 2.285 224 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 224 E C 2.335 178.898 176.600 -0.061 0.000 0.997 224 E CA 1.448 57.817 56.400 -0.053 0.000 0.845 224 E CB -0.088 29.591 29.700 -0.035 0.000 0.782 224 E HN 0.809 nan 8.360 nan 0.000 0.491 225 T N -0.905 113.603 114.554 -0.076 0.000 2.942 225 T HA 0.000 4.349 4.350 -0.001 0.000 0.265 225 T C 1.962 176.589 174.700 -0.122 0.000 1.062 225 T CA 0.377 62.435 62.100 -0.071 0.000 1.139 225 T CB -0.151 68.682 68.868 -0.059 0.000 0.883 225 T HN 0.037 nan 8.240 nan 0.000 0.468 226 I N 0.611 121.056 120.570 -0.207 0.000 2.353 226 I HA -0.002 4.167 4.170 -0.001 0.000 0.248 226 I C 3.117 179.002 176.117 -0.386 0.000 1.119 226 I CA 0.917 61.963 61.300 -0.423 0.000 1.417 226 I CB -0.312 37.355 38.000 -0.555 0.000 1.078 226 I HN 0.204 nan 8.210 nan 0.000 0.421 227 R N 0.632 121.018 120.500 -0.190 0.000 2.127 227 R HA -0.234 4.105 4.340 -0.001 0.000 0.238 227 R C 2.250 178.547 176.300 -0.006 0.000 1.134 227 R CA 1.510 57.572 56.100 -0.065 0.000 0.975 227 R CB -0.094 30.186 30.300 -0.034 0.000 0.865 227 R HN 0.388 nan 8.270 nan 0.000 0.447 228 Q N -0.570 119.216 119.800 -0.022 0.000 2.224 228 Q HA -0.218 4.121 4.340 -0.001 0.000 0.203 228 Q C 1.840 177.882 176.000 0.069 0.000 0.970 228 Q CA 1.558 57.375 55.803 0.023 0.000 0.865 228 Q CB 0.198 28.944 28.738 0.013 0.000 0.922 228 Q HN 0.252 nan 8.270 nan 0.000 0.445 229 Q N -0.747 119.085 119.800 0.054 0.000 2.036 229 Q HA -0.060 4.279 4.340 -0.001 0.000 0.195 229 Q C 1.170 177.392 176.000 0.369 0.000 0.971 229 Q CA 1.184 57.097 55.803 0.182 0.000 0.826 229 Q CB -0.009 28.774 28.738 0.075 0.000 0.896 229 Q HN 0.290 nan 8.270 nan 0.000 0.449 230 F N -0.128 119.850 119.950 0.046 0.000 2.641 230 F HA 0.013 4.539 4.527 -0.002 0.000 0.298 230 F C 1.944 177.805 175.800 0.103 0.000 1.146 230 F CA 0.993 59.053 58.000 0.100 0.000 1.464 230 F CB -0.814 38.218 39.000 0.054 0.000 1.101 230 F HN 0.137 nan 8.300 nan 0.000 0.585 231 T N -1.562 113.146 114.554 0.256 0.000 3.040 231 T HA -0.018 4.331 4.350 -0.001 0.000 0.250 231 T C 0.008 174.786 174.700 0.131 0.000 1.058 231 T CA -0.090 62.105 62.100 0.159 0.000 0.988 231 T CB -0.287 68.642 68.868 0.101 0.000 0.993 231 T HN -0.022 nan 8.240 nan 0.000 0.519 232 D N 1.455 121.945 120.400 0.150 0.000 2.313 232 D HA 0.267 4.906 4.640 -0.001 0.000 0.239 232 D C -1.688 174.667 176.300 0.091 0.000 1.142 232 D CA -2.389 51.675 54.000 0.106 0.000 0.847 232 D CB 1.799 42.660 40.800 0.102 0.000 1.082 232 D HN 0.014 nan 8.370 nan 0.000 0.480 233 P HA -0.133 nan 4.420 nan 0.000 0.216 233 P C 0.389 177.676 177.300 -0.021 0.000 1.150 233 P CA 1.005 64.144 63.100 0.066 0.000 0.843 233 P CB 0.269 32.006 31.700 0.063 0.000 0.787 234 D N -1.568 118.772 120.400 -0.099 0.000 2.323 234 D HA 0.024 4.664 4.640 -0.001 0.000 0.209 234 D C 1.808 177.763 176.300 -0.575 0.000 0.973 234 D CA 0.741 54.559 54.000 -0.303 0.000 0.874 234 D CB -0.054 40.678 40.800 -0.114 0.000 0.930 234 D HN 0.266 nan 8.370 nan 0.000 0.521 235 L N -0.114 120.968 121.223 -0.235 0.000 2.425 235 L HA 0.100 4.439 4.340 -0.001 0.000 0.215 235 L C 0.861 177.811 176.870 0.132 0.000 1.065 235 L CA 0.541 55.351 54.840 -0.050 0.000 0.842 235 L CB 0.361 42.528 42.059 0.180 0.000 1.033 235 L HN -0.003 nan 8.230 nan 0.000 0.474 236 T N -4.017 110.653 114.554 0.193 0.000 2.923 236 T HA 0.567 4.916 4.350 -0.001 0.000 0.311 236 T C -0.581 174.315 174.700 0.327 0.000 1.183 236 T CA -0.553 61.749 62.100 0.336 0.000 1.020 236 T CB 2.885 71.963 68.868 0.350 0.000 1.165 236 T HN -0.133 nan 8.240 nan 0.000 0.482 237 T N 0.957 115.721 114.554 0.351 0.000 2.802 237 T HA 0.631 4.980 4.350 -0.001 0.000 0.311 237 T C -2.267 172.640 174.700 0.345 0.000 1.405 237 T CA -0.687 61.598 62.100 0.310 0.000 1.016 237 T CB 1.541 70.564 68.868 0.259 0.000 1.352 237 T HN 0.679 nan 8.240 nan 0.000 0.498 238 F N 3.465 123.502 119.950 0.146 0.000 2.477 238 F HA 0.655 5.182 4.527 -0.001 0.000 0.335 238 F C -0.398 175.448 175.800 0.077 0.000 1.130 238 F CA -0.694 57.393 58.000 0.145 0.000 0.948 238 F CB 1.335 40.381 39.000 0.077 0.000 1.154 238 F HN 0.396 nan 8.300 nan 0.000 0.439 239 V N 5.417 125.216 119.914 -0.192 0.000 2.370 239 V HA 0.506 4.625 4.120 -0.001 0.000 0.279 239 V C -0.570 175.445 176.094 -0.131 0.000 1.029 239 V CA -0.681 61.576 62.300 -0.072 0.000 0.870 239 V CB 0.362 32.135 31.823 -0.083 0.000 0.984 239 V HN 0.888 nan 8.190 nan 0.000 0.451 240 C N 5.288 124.655 119.300 0.113 0.000 2.539 240 C HA 0.773 5.232 4.460 -0.001 0.000 0.392 240 C C 0.381 175.398 174.990 0.044 0.000 1.269 240 C CA -0.443 58.665 59.018 0.149 0.000 2.250 240 C CB 0.566 28.404 27.740 0.163 0.000 2.584 240 C HN 0.840 nan 8.230 nan 0.000 0.589 241 V N 1.842 121.779 119.914 0.038 0.000 2.735 241 V HA 0.786 4.905 4.120 -0.001 0.000 0.310 241 V C 0.026 176.132 176.094 0.020 0.000 1.061 241 V CA -0.316 61.997 62.300 0.021 0.000 0.913 241 V CB 1.322 33.154 31.823 0.015 0.000 1.005 241 V HN 1.243 nan 8.190 nan 0.000 0.428 242 C N 3.370 122.678 119.300 0.015 0.000 3.306 242 C HA 0.801 5.260 4.460 -0.001 0.000 0.335 242 C C -0.998 173.999 174.990 0.012 0.000 1.382 242 C CA -0.923 58.098 59.018 0.006 0.000 1.254 242 C CB 0.938 28.670 27.740 -0.014 0.000 1.555 242 C HN 1.045 nan 8.230 nan 0.000 0.463 243 I N 1.115 121.687 120.570 0.002 0.000 2.607 243 I HA 0.553 4.723 4.170 -0.001 0.000 0.305 243 I C 0.533 176.645 176.117 -0.008 0.000 0.995 243 I CA -0.003 61.300 61.300 0.005 0.000 1.148 243 I CB 2.085 40.085 38.000 -0.000 0.000 1.323 243 I HN 0.890 nan 8.210 nan 0.000 0.461 244 S N 5.772 121.479 115.700 0.012 0.000 4.175 244 S HA 0.212 4.681 4.470 -0.001 0.000 0.193 244 S C -0.382 174.180 174.600 -0.064 0.000 1.373 244 S CA -0.174 58.039 58.200 0.022 0.000 0.908 244 S CB -0.940 62.306 63.200 0.076 0.000 1.547 244 S HN 0.641 nan 8.310 nan 0.000 0.440 245 E N 0.796 120.866 120.200 -0.216 0.000 2.367 245 E HA 0.234 4.584 4.350 -0.001 0.000 0.273 245 E C 0.043 176.267 176.600 -0.627 0.000 0.903 245 E CA -0.821 55.306 56.400 -0.454 0.000 0.764 245 E CB 0.887 30.476 29.700 -0.186 0.000 1.252 245 E HN 0.364 nan 8.360 nan 0.000 0.446 246 F N 1.928 121.251 119.950 -1.045 0.000 2.032 246 F HA -0.314 4.212 4.527 -0.002 0.000 0.297 246 F C 1.691 177.373 175.800 -0.197 0.000 1.125 246 F CA 1.897 59.553 58.000 -0.574 0.000 1.202 246 F CB -0.067 38.767 39.000 -0.276 0.000 0.958 246 F HN 0.440 nan 8.300 nan 0.000 0.491 247 L N -0.740 120.591 121.223 0.180 0.000 2.127 247 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 247 L C 2.699 179.590 176.870 0.035 0.000 1.089 247 L CA 1.522 56.445 54.840 0.140 0.000 0.757 247 L CB -0.843 41.294 42.059 0.130 0.000 0.899 247 L HN 0.271 nan 8.230 nan 0.000 0.434 248 S N -0.284 115.394 115.700 -0.037 0.000 2.387 248 S HA -0.031 4.438 4.470 -0.001 0.000 0.226 248 S C 1.937 176.509 174.600 -0.047 0.000 1.026 248 S CA 0.672 58.853 58.200 -0.031 0.000 0.972 248 S CB -0.010 63.165 63.200 -0.043 0.000 0.814 248 S HN 0.285 nan 8.310 nan 0.000 0.477 249 L N -0.155 121.006 121.223 -0.103 0.000 2.093 249 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 249 L C 2.327 179.155 176.870 -0.070 0.000 1.085 249 L CA 1.612 56.410 54.840 -0.071 0.000 0.755 249 L CB -0.731 41.284 42.059 -0.073 0.000 0.904 249 L HN 0.421 nan 8.230 nan 0.000 0.435 250 Y N 1.404 121.530 120.300 -0.289 0.000 2.145 250 Y HA -0.321 4.228 4.550 -0.002 0.000 0.286 250 Y C 2.659 178.486 175.900 -0.122 0.000 1.145 250 Y CA 2.112 60.058 58.100 -0.258 0.000 1.148 250 Y CB -0.014 38.244 38.460 -0.336 0.000 0.981 250 Y HN 0.131 nan 8.280 nan 0.000 0.507 251 E N -0.216 120.011 120.200 0.045 0.000 2.106 251 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 251 E C 2.215 178.764 176.600 -0.086 0.000 0.984 251 E CA 2.083 58.476 56.400 -0.013 0.000 0.806 251 E CB -0.615 29.115 29.700 0.050 0.000 0.750 251 E HN 0.575 nan 8.360 nan 0.000 0.458 252 T N -1.750 112.762 114.554 -0.071 0.000 2.995 252 T HA -0.038 4.312 4.350 -0.001 0.000 0.269 252 T C 1.711 176.353 174.700 -0.097 0.000 1.091 252 T CA 0.934 62.985 62.100 -0.082 0.000 1.128 252 T CB -0.107 68.707 68.868 -0.089 0.000 0.891 252 T HN -0.001 nan 8.240 nan 0.000 0.492 253 E N 2.016 122.160 120.200 -0.094 0.000 2.047 253 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 253 E C 2.400 178.908 176.600 -0.153 0.000 0.987 253 E CA 1.012 57.369 56.400 -0.072 0.000 0.799 253 E CB -0.404 29.211 29.700 -0.142 0.000 0.752 253 E HN 0.622 nan 8.360 nan 0.000 0.449 254 R N 0.524 120.880 120.500 -0.241 0.000 2.083 254 R HA -0.107 4.232 4.340 -0.001 0.000 0.237 254 R C 2.707 178.887 176.300 -0.200 0.000 1.137 254 R CA 1.294 57.254 56.100 -0.234 0.000 0.951 254 R CB -0.626 29.521 30.300 -0.255 0.000 0.851 254 R HN 0.263 nan 8.270 nan 0.000 0.434 255 L N 0.877 121.987 121.223 -0.188 0.000 2.012 255 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 255 L C 2.460 179.165 176.870 -0.277 0.000 1.073 255 L CA 1.612 56.312 54.840 -0.234 0.000 0.748 255 L CB -0.285 41.673 42.059 -0.168 0.000 0.891 255 L HN 0.339 nan 8.230 nan 0.000 0.431 256 I N -0.642 119.824 120.570 -0.173 0.000 2.208 256 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 256 I C 2.695 178.722 176.117 -0.151 0.000 1.097 256 I CA 1.041 62.272 61.300 -0.115 0.000 1.363 256 I CB -0.309 37.708 38.000 0.028 0.000 1.051 256 I HN 0.409 nan 8.210 nan 0.000 0.413 257 Q N 0.389 120.099 119.800 -0.151 0.000 2.061 257 Q HA -0.286 4.054 4.340 -0.001 0.000 0.204 257 Q C 2.021 177.864 176.000 -0.262 0.000 0.984 257 Q CA 1.836 57.544 55.803 -0.159 0.000 0.846 257 Q CB -0.573 28.080 28.738 -0.141 0.000 0.902 257 Q HN 0.597 nan 8.270 nan 0.000 0.421 258 E N 0.492 120.479 120.200 -0.354 0.000 2.085 258 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 258 E C 2.098 178.112 176.600 -0.976 0.000 0.994 258 E CA 0.735 56.775 56.400 -0.600 0.000 0.801 258 E CB -0.057 29.325 29.700 -0.530 0.000 0.743 258 E HN 0.298 nan 8.360 nan 0.000 0.453 259 L N 0.605 121.402 121.223 -0.710 0.000 2.141 259 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 259 L C 2.510 179.164 176.870 -0.359 0.000 1.094 259 L CA 0.684 55.144 54.840 -0.633 0.000 0.763 259 L CB -0.240 41.485 42.059 -0.557 0.000 0.908 259 L HN 0.246 nan 8.230 nan 0.000 0.437 260 I N -0.435 119.981 120.570 -0.256 0.000 2.439 260 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 260 I C 2.655 178.714 176.117 -0.096 0.000 1.139 260 I CA 1.338 62.566 61.300 -0.120 0.000 1.438 260 I CB -0.279 37.681 38.000 -0.066 0.000 1.085 260 I HN 0.320 nan 8.210 nan 0.000 0.427 261 S N -0.040 115.561 115.700 -0.164 0.000 2.507 261 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 261 S C 1.666 176.359 174.600 0.156 0.000 0.988 261 S CA 0.725 58.898 58.200 -0.045 0.000 0.944 261 S CB -0.554 62.600 63.200 -0.077 0.000 0.762 261 S HN 0.564 nan 8.310 nan 0.000 0.526 262 Y N 0.810 121.039 120.300 -0.118 0.000 2.449 262 Y HA 0.170 4.719 4.550 -0.002 0.000 0.254 262 Y C 0.199 176.044 175.900 -0.092 0.000 1.140 262 Y CA -0.487 57.531 58.100 -0.137 0.000 1.272 262 Y CB 0.342 38.668 38.460 -0.222 0.000 1.114 262 Y HN 0.184 nan 8.280 nan 0.000 0.525 263 D N 0.793 121.240 120.400 0.079 0.000 2.907 263 D HA -0.189 4.451 4.640 -0.001 0.000 0.226 263 D C -0.244 176.092 176.300 0.060 0.000 1.141 263 D CA 0.783 54.813 54.000 0.051 0.000 0.779 263 D CB -1.384 39.447 40.800 0.051 0.000 1.095 263 D HN 0.322 nan 8.370 nan 0.000 0.430 264 M N 1.091 120.715 119.600 0.040 0.000 2.264 264 M HA 0.365 4.844 4.480 -0.001 0.000 0.352 264 M C -0.315 176.008 176.300 0.039 0.000 1.173 264 M CA -0.466 54.865 55.300 0.051 0.000 1.075 264 M CB 1.393 33.989 32.600 -0.008 0.000 1.621 264 M HN -0.075 nan 8.290 nan 0.000 0.457 265 D N 2.903 123.357 120.400 0.090 0.000 2.390 265 D HA 0.417 5.056 4.640 -0.001 0.000 0.249 265 D C -1.387 174.958 176.300 0.074 0.000 1.144 265 D CA 0.133 54.176 54.000 0.071 0.000 0.880 265 D CB 0.683 41.546 40.800 0.105 0.000 1.182 265 D HN 0.462 nan 8.370 nan 0.000 0.451 266 V N 4.843 124.750 119.914 -0.012 0.000 2.419 266 V HA 0.297 4.416 4.120 -0.001 0.000 0.287 266 V C 0.181 176.060 176.094 -0.357 0.000 1.017 266 V CA -0.741 61.542 62.300 -0.028 0.000 0.844 266 V CB 1.223 33.074 31.823 0.047 0.000 1.011 266 V HN 0.643 nan 8.190 nan 0.000 0.429 267 N N 2.002 120.519 118.700 -0.304 0.000 2.118 267 N HA 0.148 4.887 4.740 -0.001 0.000 0.226 267 N C -0.130 175.258 175.510 -0.203 0.000 1.305 267 N CA 0.120 52.833 53.050 -0.561 0.000 0.890 267 N CB 0.998 39.348 38.487 -0.228 0.000 1.118 267 N HN 0.589 nan 8.380 nan 0.000 0.511 268 S N 0.315 116.029 115.700 0.025 0.000 2.536 268 S HA 0.571 5.040 4.470 -0.001 0.000 0.287 268 S C -1.113 173.593 174.600 0.176 0.000 1.101 268 S CA -0.727 57.569 58.200 0.160 0.000 0.950 268 S CB 2.207 65.464 63.200 0.095 0.000 1.056 268 S HN 0.226 nan 8.310 nan 0.000 0.481 269 I N 3.399 124.066 120.570 0.161 0.000 2.548 269 I HA 0.532 4.701 4.170 -0.001 0.000 0.287 269 I C -1.462 174.693 176.117 0.063 0.000 1.103 269 I CA -1.237 60.108 61.300 0.075 0.000 1.049 269 I CB 0.915 38.893 38.000 -0.036 0.000 1.232 269 I HN 0.848 nan 8.210 nan 0.000 0.429 270 I N 6.788 127.384 120.570 0.044 0.000 2.353 270 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 270 I C -1.211 174.936 176.117 0.050 0.000 0.992 270 I CA -0.550 60.780 61.300 0.051 0.000 1.268 270 I CB 1.783 39.805 38.000 0.038 0.000 1.387 270 I HN 0.300 nan 8.210 nan 0.000 0.478 271 V N 6.730 126.685 119.914 0.068 0.000 2.311 271 V HA 0.348 4.468 4.120 -0.001 0.000 0.275 271 V C 0.090 176.232 176.094 0.080 0.000 1.022 271 V CA -0.466 61.873 62.300 0.066 0.000 0.830 271 V CB 0.319 32.189 31.823 0.077 0.000 1.012 271 V HN 0.770 nan 8.190 nan 0.000 0.452 272 N N 2.427 121.169 118.700 0.070 0.000 2.405 272 N HA 0.325 5.064 4.740 -0.001 0.000 0.269 272 N C 0.576 176.119 175.510 0.054 0.000 1.249 272 N CA -0.547 52.553 53.050 0.084 0.000 0.974 272 N CB 0.152 38.689 38.487 0.083 0.000 1.204 272 N HN 0.619 nan 8.380 nan 0.000 0.565 273 Q N -1.492 118.335 119.800 0.044 0.000 2.461 273 Q HA -0.202 4.137 4.340 -0.001 0.000 0.264 273 Q C -0.988 175.010 176.000 -0.003 0.000 1.085 273 Q CA 0.290 56.099 55.803 0.010 0.000 1.006 273 Q CB -1.178 27.563 28.738 0.006 0.000 1.437 273 Q HN 0.262 nan 8.270 nan 0.000 0.514 274 L N 1.201 122.405 121.223 -0.031 0.000 2.360 274 L HA 0.228 4.568 4.340 -0.001 0.000 0.276 274 L C 0.259 176.944 176.870 -0.309 0.000 1.121 274 L CA 0.394 55.136 54.840 -0.164 0.000 0.845 274 L CB 0.712 42.555 42.059 -0.360 0.000 1.143 274 L HN 0.228 nan 8.230 nan 0.000 0.452 275 L N 1.148 122.194 121.223 -0.294 0.000 2.297 275 L HA 0.470 4.809 4.340 -0.001 0.000 0.277 275 L C -0.477 175.851 176.870 -0.903 0.000 1.040 275 L CA -0.546 54.108 54.840 -0.310 0.000 0.867 275 L CB -0.023 41.983 42.059 -0.087 0.000 1.244 275 L HN 0.262 nan 8.230 nan 0.000 0.433 276 F N 2.287 121.706 119.950 -0.886 0.000 2.651 276 F HA 0.253 4.779 4.527 -0.001 0.000 0.367 276 F C 1.848 177.113 175.800 -0.891 0.000 1.225 276 F CA 0.021 57.208 58.000 -1.354 0.000 1.310 276 F CB -0.171 38.496 39.000 -0.556 0.000 1.724 276 F HN 0.750 nan 8.300 nan 0.000 0.662 277 A N 0.642 122.926 122.820 -0.893 0.000 2.024 277 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 277 A C 2.199 179.718 177.584 -0.110 0.000 1.164 277 A CA 1.568 53.430 52.037 -0.292 0.000 0.643 277 A CB -0.422 18.536 19.000 -0.070 0.000 0.806 277 A HN 0.608 nan 8.150 nan 0.000 0.451 278 E N -0.054 120.097 120.200 -0.082 0.000 2.150 278 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 278 E C 1.209 177.842 176.600 0.054 0.000 0.985 278 E CA 1.171 57.641 56.400 0.116 0.000 0.814 278 E CB -0.168 29.708 29.700 0.292 0.000 0.752 278 E HN 0.722 nan 8.360 nan 0.000 0.466 279 N N 0.370 119.080 118.700 0.017 0.000 2.299 279 N HA -0.049 4.690 4.740 -0.001 0.000 0.187 279 N C 0.624 176.137 175.510 0.005 0.000 1.099 279 N CA 0.654 53.712 53.050 0.013 0.000 0.867 279 N CB 0.183 38.670 38.487 0.000 0.000 0.974 279 N HN 0.201 nan 8.380 nan 0.000 0.477 280 D N 1.244 121.642 120.400 -0.003 0.000 2.489 280 D HA 0.108 4.747 4.640 -0.001 0.000 0.264 280 D C 1.278 177.542 176.300 -0.061 0.000 1.294 280 D CA 0.872 54.869 54.000 -0.005 0.000 0.938 280 D CB -1.454 39.342 40.800 -0.006 0.000 0.985 280 D HN 0.368 nan 8.370 nan 0.000 0.492 281 Q N -3.053 116.717 119.800 -0.049 0.000 2.393 281 Q HA -0.074 4.265 4.340 -0.001 0.000 0.235 281 Q C 1.536 177.509 176.000 -0.045 0.000 0.823 281 Q CA 2.381 58.148 55.803 -0.060 0.000 1.284 281 Q CB -2.813 25.859 28.738 -0.109 0.000 1.669 281 Q HN 2.630 nan 8.270 nan 0.000 0.597 282 E N -4.711 115.473 120.200 -0.027 0.000 2.297 282 E HA -0.030 4.319 4.350 -0.001 0.000 0.228 282 E C 0.965 177.552 176.600 -0.022 0.000 1.213 282 E CA 1.988 58.382 56.400 -0.010 0.000 0.712 282 E CB -3.086 26.616 29.700 0.002 0.000 1.202 282 E HN 2.752 nan 8.360 nan 0.000 0.376 283 H N -1.966 117.079 119.070 -0.041 0.000 2.601 283 H HA 0.465 5.020 4.556 -0.001 0.000 0.289 283 H C 2.071 177.387 175.328 -0.020 0.000 1.102 283 H CA 1.971 57.990 56.048 -0.048 0.000 1.214 283 H CB -1.634 28.083 29.762 -0.076 0.000 1.306 283 H HN 2.575 nan 8.280 nan 0.000 0.635 284 N N -1.988 116.709 118.700 -0.006 0.000 1.317 284 N HA -0.163 4.576 4.740 -0.001 0.000 0.141 284 N C 1.901 177.421 175.510 0.017 0.000 0.873 284 N CA 1.470 54.524 53.050 0.007 0.000 0.939 284 N CB -2.073 36.415 38.487 0.002 0.000 1.141 284 N HN 2.314 nan 8.380 nan 0.000 0.581 285 C N 0.351 119.661 119.300 0.018 0.000 2.181 285 C HA -0.052 4.407 4.460 -0.001 0.000 0.249 285 C C 1.424 176.436 174.990 0.037 0.000 0.928 285 C CA 0.822 59.855 59.018 0.025 0.000 2.956 285 C CB -2.261 25.494 27.740 0.025 0.000 1.717 285 C HN 1.041 nan 8.230 nan 0.000 0.328 286 K N 3.740 124.161 120.400 0.035 0.000 2.283 286 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 286 K C 2.048 178.677 176.600 0.048 0.000 1.048 286 K CA 1.677 57.989 56.287 0.041 0.000 0.948 286 K CB -0.116 32.403 32.500 0.031 0.000 0.742 286 K HN 0.795 nan 8.250 nan 0.000 0.458 287 R N 0.119 120.645 120.500 0.042 0.000 2.073 287 R HA -0.032 4.307 4.340 -0.001 0.000 0.229 287 R C 2.504 178.841 176.300 0.062 0.000 1.120 287 R CA 1.264 57.391 56.100 0.045 0.000 0.967 287 R CB -0.354 29.967 30.300 0.034 0.000 0.862 287 R HN 0.141 nan 8.270 nan 0.000 0.436 288 C N 0.596 119.935 119.300 0.065 0.000 2.457 288 C HA -0.016 4.443 4.460 -0.001 0.000 0.278 288 C C 2.600 177.669 174.990 0.133 0.000 1.309 288 C CA 0.339 59.408 59.018 0.085 0.000 1.735 288 C CB -0.449 27.330 27.740 0.064 0.000 1.992 288 C HN 0.465 nan 8.230 nan 0.000 0.493 289 Q N 1.226 121.100 119.800 0.123 0.000 2.084 289 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 289 Q C 2.494 178.599 176.000 0.175 0.000 0.978 289 Q CA 1.922 57.830 55.803 0.175 0.000 0.844 289 Q CB -0.984 27.830 28.738 0.127 0.000 0.898 289 Q HN 0.710 nan 8.270 nan 0.000 0.426 290 A N 1.579 124.465 122.820 0.111 0.000 1.883 290 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 290 A C 2.217 179.855 177.584 0.090 0.000 1.186 290 A CA 1.381 53.466 52.037 0.080 0.000 0.624 290 A CB -0.417 18.616 19.000 0.056 0.000 0.822 290 A HN 0.161 nan 8.150 nan 0.000 0.444 291 R N -1.422 119.148 120.500 0.116 0.000 2.073 291 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 291 R C 2.192 178.599 176.300 0.179 0.000 1.134 291 R CA 1.506 57.682 56.100 0.126 0.000 0.952 291 R CB -0.683 29.690 30.300 0.122 0.000 0.850 291 R HN 0.899 nan 8.270 nan 0.000 0.433 292 W N 2.184 123.487 121.300 0.005 0.000 2.335 292 W HA -0.279 4.380 4.660 -0.001 0.000 0.311 292 W C 1.965 178.484 176.519 -0.000 0.000 1.213 292 W CA 1.346 58.683 57.345 -0.013 0.000 1.274 292 W CB -0.116 29.341 29.460 -0.005 0.000 1.148 292 W HN 0.081 nan 8.180 nan 0.000 0.498 293 K N 0.278 120.592 120.400 -0.143 0.000 2.103 293 K HA -0.285 4.034 4.320 -0.001 0.000 0.207 293 K C 2.287 178.749 176.600 -0.230 0.000 1.048 293 K CA 1.856 57.978 56.287 -0.274 0.000 0.930 293 K CB -0.638 31.799 32.500 -0.105 0.000 0.716 293 K HN 0.150 nan 8.250 nan 0.000 0.444 294 M N 0.877 120.427 119.600 -0.083 0.000 2.099 294 M HA -0.209 4.270 4.480 -0.001 0.000 0.262 294 M C 1.893 178.218 176.300 0.042 0.000 1.067 294 M CA 1.697 57.004 55.300 0.011 0.000 1.124 294 M CB -0.154 32.507 32.600 0.102 0.000 1.353 294 M HN 0.253 nan 8.290 nan 0.000 0.410 295 Q N 0.059 119.849 119.800 -0.016 0.000 2.124 295 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 295 Q C 1.942 177.814 176.000 -0.213 0.000 0.977 295 Q CA 1.464 57.261 55.803 -0.012 0.000 0.850 295 Q CB -0.220 28.558 28.738 0.067 0.000 0.901 295 Q HN 0.565 nan 8.270 nan 0.000 0.429 296 K N 0.962 121.019 120.400 -0.573 0.000 2.097 296 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 296 K C 2.110 178.523 176.600 -0.313 0.000 1.049 296 K CA 0.910 56.827 56.287 -0.616 0.000 0.933 296 K CB -0.109 31.899 32.500 -0.821 0.000 0.717 296 K HN 0.086 nan 8.250 nan 0.000 0.442 297 K N 0.497 120.731 120.400 -0.276 0.000 2.032 297 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 297 K C 1.958 178.358 176.600 -0.333 0.000 1.048 297 K CA 1.677 57.774 56.287 -0.317 0.000 0.927 297 K CB -0.115 32.133 32.500 -0.420 0.000 0.712 297 K HN 0.162 nan 8.250 nan 0.000 0.441 298 Y N 0.738 120.992 120.300 -0.077 0.000 2.395 298 Y HA -0.049 4.500 4.550 -0.002 0.000 0.293 298 Y C 2.130 178.008 175.900 -0.037 0.000 1.123 298 Y CA 0.437 58.514 58.100 -0.039 0.000 1.227 298 Y CB -0.066 38.387 38.460 -0.012 0.000 1.012 298 Y HN 0.019 nan 8.280 nan 0.000 0.552 299 L N -0.131 121.128 121.223 0.060 0.000 2.079 299 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 299 L C 2.007 178.891 176.870 0.023 0.000 1.081 299 L CA 1.451 56.315 54.840 0.040 0.000 0.752 299 L CB -0.333 41.718 42.059 -0.014 0.000 0.896 299 L HN 0.335 nan 8.230 nan 0.000 0.433 300 D N -0.709 119.671 120.400 -0.033 0.000 2.097 300 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 300 D C 2.155 178.433 176.300 -0.035 0.000 0.984 300 D CA 1.204 55.178 54.000 -0.044 0.000 0.826 300 D CB 0.080 40.825 40.800 -0.092 0.000 0.973 300 D HN 0.444 nan 8.370 nan 0.000 0.460 301 Q N 0.229 120.003 119.800 -0.042 0.000 2.084 301 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 301 Q C 2.534 178.523 176.000 -0.020 0.000 0.978 301 Q CA 0.812 56.590 55.803 -0.041 0.000 0.844 301 Q CB 0.012 28.740 28.738 -0.017 0.000 0.898 301 Q HN 0.370 nan 8.270 nan 0.000 0.426 302 I N 1.080 121.687 120.570 0.061 0.000 2.163 302 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 302 I C 1.711 177.891 176.117 0.105 0.000 1.085 302 I CA 1.162 62.552 61.300 0.150 0.000 1.347 302 I CB -0.344 37.761 38.000 0.175 0.000 1.044 302 I HN 0.181 nan 8.210 nan 0.000 0.408 303 D N 0.475 120.912 120.400 0.061 0.000 2.104 303 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 303 D C 2.088 178.387 176.300 -0.003 0.000 0.994 303 D CA 1.327 55.356 54.000 0.048 0.000 0.830 303 D CB -0.171 40.653 40.800 0.039 0.000 0.959 303 D HN 0.387 nan 8.370 nan 0.000 0.452 304 E N -0.588 119.586 120.200 -0.044 0.000 2.152 304 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 304 E C 1.949 178.456 176.600 -0.156 0.000 0.983 304 E CA 0.192 56.545 56.400 -0.079 0.000 0.818 304 E CB 0.090 29.744 29.700 -0.077 0.000 0.758 304 E HN 0.047 nan 8.360 nan 0.000 0.467 305 L N -0.308 120.759 121.223 -0.260 0.000 2.095 305 L HA -0.058 4.281 4.340 -0.001 0.000 0.204 305 L C 0.471 176.903 176.870 -0.730 0.000 1.080 305 L CA 1.522 56.045 54.840 -0.529 0.000 0.759 305 L CB 0.047 41.663 42.059 -0.738 0.000 0.914 305 L HN 0.117 nan 8.230 nan 0.000 0.439 306 Y N -0.647 119.505 120.300 -0.248 0.000 2.724 306 Y HA 0.245 4.794 4.550 -0.002 0.000 0.370 306 Y C 1.600 177.421 175.900 -0.131 0.000 0.978 306 Y CA -0.249 57.596 58.100 -0.424 0.000 1.443 306 Y CB -0.107 37.971 38.460 -0.638 0.000 1.386 306 Y HN 0.224 nan 8.280 nan 0.000 0.557 307 E N 0.842 121.056 120.200 0.023 0.000 2.110 307 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 307 E C 0.910 177.594 176.600 0.140 0.000 0.988 307 E CA 1.628 58.071 56.400 0.073 0.000 0.804 307 E CB 0.226 29.942 29.700 0.026 0.000 0.745 307 E HN 0.542 nan 8.360 nan 0.000 0.458 308 D N -0.434 120.101 120.400 0.226 0.000 2.371 308 D HA -0.053 4.586 4.640 -0.001 0.000 0.221 308 D C 0.074 176.539 176.300 0.275 0.000 0.986 308 D CA 0.574 54.712 54.000 0.229 0.000 0.899 308 D CB -0.039 40.903 40.800 0.237 0.000 0.902 308 D HN 0.172 nan 8.370 nan 0.000 0.530 309 F N -0.162 119.788 119.950 -0.000 0.000 2.380 309 F HA 0.255 4.781 4.527 -0.002 0.000 0.321 309 F C 0.905 176.653 175.800 -0.086 0.000 1.103 309 F CA -1.070 56.917 58.000 -0.023 0.000 1.067 309 F CB 0.797 39.840 39.000 0.072 0.000 1.265 309 F HN -0.245 nan 8.300 nan 0.000 0.517 310 H N 0.586 119.783 119.070 0.212 0.000 2.911 310 H HA 0.304 4.859 4.556 -0.001 0.000 0.273 310 H C -0.747 174.675 175.328 0.155 0.000 1.157 310 H CA -0.320 55.811 56.048 0.138 0.000 1.402 310 H CB 0.612 30.416 29.762 0.070 0.000 1.463 310 H HN 0.143 nan 8.280 nan 0.000 0.475 311 V N 5.877 125.935 119.914 0.239 0.000 2.288 311 V HA 0.094 4.213 4.120 -0.001 0.000 0.266 311 V C -0.120 176.072 176.094 0.163 0.000 1.048 311 V CA -0.660 61.749 62.300 0.182 0.000 0.842 311 V CB 0.718 32.637 31.823 0.161 0.000 1.064 311 V HN 0.465 nan 8.190 nan 0.000 0.472 312 V N 5.246 125.245 119.914 0.142 0.000 2.385 312 V HA 0.344 4.464 4.120 -0.001 0.000 0.269 312 V C 0.273 176.445 176.094 0.129 0.000 1.043 312 V CA -0.887 61.488 62.300 0.126 0.000 0.906 312 V CB 1.095 32.970 31.823 0.088 0.000 0.995 312 V HN 0.700 nan 8.190 nan 0.000 0.467 313 K N 5.539 126.041 120.400 0.170 0.000 2.276 313 K HA 0.532 4.851 4.320 -0.001 0.000 0.285 313 K C -0.347 176.376 176.600 0.206 0.000 1.062 313 K CA 0.012 56.433 56.287 0.224 0.000 0.918 313 K CB 0.625 33.340 32.500 0.358 0.000 1.055 313 K HN 0.464 nan 8.250 nan 0.000 0.477 314 M N 5.346 125.041 119.600 0.159 0.000 2.311 314 M HA 0.355 4.834 4.480 -0.001 0.000 0.325 314 M C -2.375 173.991 176.300 0.110 0.000 1.061 314 M CA -3.047 52.299 55.300 0.077 0.000 0.957 314 M CB 1.564 34.219 32.600 0.093 0.000 1.646 314 M HN 0.346 nan 8.290 nan 0.000 0.434 315 P HA 0.119 nan 4.420 nan 0.000 0.271 315 P C -0.460 176.834 177.300 -0.010 0.000 1.218 315 P CA -0.597 62.474 63.100 -0.047 0.000 0.780 315 P CB 0.843 32.030 31.700 -0.855 0.000 0.901 316 L N 4.230 125.440 121.223 -0.023 0.000 2.456 316 L HA 0.170 4.509 4.340 -0.001 0.000 0.272 316 L C -0.334 176.469 176.870 -0.112 0.000 1.189 316 L CA 0.178 54.987 54.840 -0.052 0.000 0.846 316 L CB -0.042 41.995 42.059 -0.036 0.000 1.111 316 L HN 0.482 nan 8.230 nan 0.000 0.475 317 C N 6.156 125.364 119.300 -0.153 0.000 3.002 317 C HA 0.707 5.166 4.460 -0.001 0.000 0.248 317 C C 0.629 175.530 174.990 -0.147 0.000 1.153 317 C CA -0.697 58.201 59.018 -0.200 0.000 1.502 317 C CB -1.141 26.398 27.740 -0.335 0.000 1.805 317 C HN 1.094 nan 8.230 nan 0.000 0.450 318 A N 3.556 126.332 122.820 -0.073 0.000 2.540 318 A HA 0.465 4.784 4.320 -0.001 0.000 0.268 318 A C 1.095 178.651 177.584 -0.047 0.000 1.061 318 A CA 1.624 53.639 52.037 -0.036 0.000 0.821 318 A CB -0.763 18.247 19.000 0.017 0.000 0.970 318 A HN 2.137 nan 8.150 nan 0.000 0.524 319 G N 1.928 110.691 108.800 -0.063 0.000 2.302 319 G HA2 0.289 4.248 3.960 -0.001 0.000 0.264 319 G HA3 0.289 4.248 3.960 -0.001 0.000 0.264 319 G C -1.035 173.812 174.900 -0.088 0.000 1.335 319 G CA -0.442 44.621 45.100 -0.062 0.000 0.982 319 G HN 0.694 nan 8.290 nan 0.000 0.473 320 E N 0.421 120.568 120.200 -0.089 0.000 2.518 320 E HA 0.364 4.713 4.350 -0.001 0.000 0.240 320 E C -0.231 176.293 176.600 -0.127 0.000 0.996 320 E CA -0.593 55.746 56.400 -0.102 0.000 0.768 320 E CB 1.524 31.185 29.700 -0.065 0.000 1.329 320 E HN 0.453 nan 8.360 nan 0.000 0.408 321 I N 3.031 123.483 120.570 -0.197 0.000 2.948 321 I HA -0.077 4.092 4.170 -0.001 0.000 0.284 321 I C 0.528 176.547 176.117 -0.165 0.000 1.181 321 I CA 0.908 62.080 61.300 -0.214 0.000 1.372 321 I CB -0.299 37.477 38.000 -0.374 0.000 1.443 321 I HN 0.242 nan 8.210 nan 0.000 0.554 322 R N 4.581 125.010 120.500 -0.117 0.000 2.686 322 R HA 0.713 5.052 4.340 -0.001 0.000 0.283 322 R C -0.482 175.772 176.300 -0.077 0.000 0.978 322 R CA -0.235 55.803 56.100 -0.102 0.000 0.897 322 R CB 2.059 32.324 30.300 -0.058 0.000 1.192 322 R HN 0.760 nan 8.270 nan 0.000 0.457 323 G N 2.637 111.386 108.800 -0.084 0.000 2.879 323 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.686 323 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.686 323 G C 0.346 175.236 174.900 -0.016 0.000 1.115 323 G CA -0.276 44.819 45.100 -0.008 0.000 0.770 323 G HN 0.679 nan 8.290 nan 0.000 0.601 324 L N 1.285 122.572 121.223 0.107 0.000 1.997 324 L HA -0.281 4.058 4.340 -0.001 0.000 0.227 324 L C 2.914 179.819 176.870 0.060 0.000 1.087 324 L CA 2.977 57.903 54.840 0.144 0.000 0.797 324 L CB -0.427 41.763 42.059 0.219 0.000 0.902 324 L HN 0.811 nan 8.230 nan 0.000 0.441 325 N N 0.340 119.070 118.700 0.051 0.000 2.027 325 N HA -0.239 4.500 4.740 -0.001 0.000 0.200 325 N C 1.483 177.002 175.510 0.016 0.000 1.042 325 N CA 1.959 55.027 53.050 0.029 0.000 0.871 325 N CB -0.748 37.755 38.487 0.027 0.000 1.063 325 N HN 0.373 nan 8.380 nan 0.000 0.438 326 N N 0.649 119.353 118.700 0.007 0.000 2.069 326 N HA -0.080 4.659 4.740 -0.001 0.000 0.191 326 N C 1.913 177.438 175.510 0.024 0.000 1.031 326 N CA 0.626 53.680 53.050 0.007 0.000 0.852 326 N CB -0.538 37.935 38.487 -0.023 0.000 1.018 326 N HN 0.261 nan 8.380 nan 0.000 0.423 327 L N 0.685 121.896 121.223 -0.019 0.000 2.042 327 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 327 L C 2.275 179.165 176.870 0.033 0.000 1.076 327 L CA 1.196 56.032 54.840 -0.008 0.000 0.749 327 L CB -0.814 41.151 42.059 -0.156 0.000 0.893 327 L HN 0.187 nan 8.230 nan 0.000 0.432 328 T N -0.661 113.897 114.554 0.006 0.000 2.674 328 T HA -0.242 4.108 4.350 -0.001 0.000 0.265 328 T C 1.964 176.627 174.700 -0.061 0.000 1.039 328 T CA 1.440 63.527 62.100 -0.022 0.000 1.150 328 T CB -0.097 68.764 68.868 -0.012 0.000 0.864 328 T HN 0.200 nan 8.240 nan 0.000 0.427 329 K N -0.225 120.158 120.400 -0.029 0.000 2.074 329 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 329 K C 1.984 178.524 176.600 -0.099 0.000 1.048 329 K CA 1.515 57.767 56.287 -0.059 0.000 0.926 329 K CB -0.273 32.239 32.500 0.020 0.000 0.713 329 K HN 0.282 nan 8.250 nan 0.000 0.444 330 F N 1.077 120.960 119.950 -0.111 0.000 2.149 330 F HA -0.152 4.374 4.527 -0.002 0.000 0.294 330 F C 2.366 178.108 175.800 -0.097 0.000 1.095 330 F CA 1.593 59.569 58.000 -0.039 0.000 1.276 330 F CB -0.681 38.310 39.000 -0.015 0.000 1.023 330 F HN 0.044 nan 8.300 nan 0.000 0.480 331 S N 0.796 116.383 115.700 -0.188 0.000 2.420 331 S HA -0.359 4.110 4.470 -0.001 0.000 0.237 331 S C 1.967 176.365 174.600 -0.337 0.000 1.023 331 S CA 1.348 59.393 58.200 -0.260 0.000 0.991 331 S CB -1.300 61.831 63.200 -0.115 0.000 0.792 331 S HN 0.802 nan 8.310 nan 0.000 0.488 332 Q N 0.499 120.037 119.800 -0.437 0.000 2.181 332 Q HA -0.109 4.230 4.340 -0.001 0.000 0.205 332 Q C 1.467 177.188 176.000 -0.464 0.000 0.980 332 Q CA 1.434 56.950 55.803 -0.477 0.000 0.862 332 Q CB -0.900 27.476 28.738 -0.605 0.000 0.905 332 Q HN 0.698 nan 8.270 nan 0.000 0.429 333 F N 0.641 120.461 119.950 -0.218 0.000 2.771 333 F HA 0.088 4.614 4.527 -0.002 0.000 0.299 333 F C 1.632 177.333 175.800 -0.165 0.000 1.177 333 F CA 0.146 58.044 58.000 -0.171 0.000 1.450 333 F CB 0.131 39.020 39.000 -0.186 0.000 1.114 333 F HN 0.042 nan 8.300 nan 0.000 0.587 334 L N -0.472 120.695 121.223 -0.093 0.000 2.270 334 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 334 L C 2.109 178.959 176.870 -0.034 0.000 1.104 334 L CA 0.835 55.633 54.840 -0.070 0.000 0.804 334 L CB -0.388 41.603 42.059 -0.114 0.000 0.937 334 L HN 0.171 nan 8.230 nan 0.000 0.450 335 N N 0.519 119.193 118.700 -0.043 0.000 2.258 335 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 335 N C 0.699 176.212 175.510 0.005 0.000 1.029 335 N CA 0.866 53.916 53.050 0.001 0.000 0.857 335 N CB 0.376 38.855 38.487 -0.013 0.000 1.008 335 N HN 0.001 nan 8.380 nan 0.000 0.433 336 K N 1.289 121.689 120.400 -0.000 0.000 2.425 336 K HA 0.078 4.397 4.320 -0.001 0.000 0.259 336 K C -0.854 175.818 176.600 0.120 0.000 0.978 336 K CA -0.702 55.597 56.287 0.019 0.000 0.883 336 K CB 0.680 33.172 32.500 -0.014 0.000 1.110 336 K HN 0.151 nan 8.250 nan 0.000 0.436 337 E N 3.786 124.044 120.200 0.096 0.000 2.760 337 E HA -0.246 4.103 4.350 -0.001 0.000 0.268 337 E C -0.650 176.030 176.600 0.134 0.000 0.935 337 E CA 0.367 56.839 56.400 0.121 0.000 0.960 337 E CB 0.020 29.769 29.700 0.083 0.000 0.931 337 E HN 0.510 nan 8.360 nan 0.000 0.483 338 Y N 2.843 123.106 120.300 -0.062 0.000 2.411 338 Y HA 0.072 4.622 4.550 -0.001 0.000 0.333 338 Y C 0.046 175.728 175.900 -0.363 0.000 1.186 338 Y CA -0.096 57.773 58.100 -0.384 0.000 1.381 338 Y CB 0.837 38.890 38.460 -0.678 0.000 1.273 338 Y HN 0.524 nan 8.280 nan 0.000 0.546 339 N N 7.935 126.016 118.700 -1.033 0.000 2.518 339 N HA 0.239 4.978 4.740 -0.001 0.000 0.254 339 N C -2.145 172.626 175.510 -1.231 0.000 0.979 339 N CA -2.216 50.349 53.050 -0.809 0.000 0.930 339 N CB 1.770 39.988 38.487 -0.449 0.000 1.152 339 N HN 0.448 nan 8.380 nan 0.000 0.505 340 P HA -0.155 nan 4.420 nan 0.000 0.217 340 P C 1.469 178.511 177.300 -0.430 0.000 1.148 340 P CA 1.098 63.724 63.100 -0.789 0.000 0.828 340 P CB 0.793 32.133 31.700 -0.600 0.000 0.783 341 I N 0.167 120.535 120.570 -0.338 0.000 2.188 341 I HA -0.149 4.020 4.170 -0.001 0.000 0.237 341 I C 2.781 178.783 176.117 -0.191 0.000 1.073 341 I CA 2.270 63.455 61.300 -0.193 0.000 1.359 341 I CB -1.371 36.550 38.000 -0.133 0.000 1.083 341 I HN 0.073 nan 8.210 nan 0.000 0.412 342 T N -2.365 112.055 114.554 -0.224 0.000 2.904 342 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 342 T C 1.362 175.955 174.700 -0.178 0.000 1.059 342 T CA 1.114 63.114 62.100 -0.166 0.000 1.137 342 T CB -0.295 68.493 68.868 -0.134 0.000 0.879 342 T HN 0.145 nan 8.240 nan 0.000 0.467 343 D N 1.146 121.331 120.400 -0.358 0.000 2.349 343 D HA 0.204 4.844 4.640 -0.001 0.000 0.215 343 D C 2.184 178.393 176.300 -0.152 0.000 1.016 343 D CA 0.608 54.425 54.000 -0.305 0.000 0.870 343 D CB -0.529 39.872 40.800 -0.666 0.000 0.917 343 D HN 0.566 nan 8.370 nan 0.000 0.524 344 G N 1.959 110.681 108.800 -0.129 0.000 2.529 344 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 344 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 344 G C 1.706 176.762 174.900 0.259 0.000 1.177 344 G CA 0.706 45.891 45.100 0.142 0.000 0.773 344 G HN 0.160 nan 8.290 nan 0.000 0.573 345 K N 0.278 120.791 120.400 0.188 0.000 2.127 345 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 345 K C 2.612 179.318 176.600 0.176 0.000 1.047 345 K CA 1.070 57.470 56.287 0.189 0.000 0.927 345 K CB -1.001 31.562 32.500 0.104 0.000 0.716 345 K HN 0.351 nan 8.250 nan 0.000 0.450 346 V N 1.763 121.778 119.914 0.168 0.000 2.358 346 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 346 V C 2.289 178.487 176.094 0.173 0.000 1.047 346 V CA 1.774 64.195 62.300 0.202 0.000 1.035 346 V CB -0.611 31.423 31.823 0.353 0.000 0.658 346 V HN 0.340 nan 8.190 nan 0.000 0.452 347 I N -2.633 117.992 120.570 0.092 0.000 2.761 347 I HA -0.066 4.103 4.170 -0.001 0.000 0.261 347 I C 2.069 178.052 176.117 -0.222 0.000 1.198 347 I CA 1.471 62.728 61.300 -0.071 0.000 1.482 347 I CB -0.691 37.171 38.000 -0.229 0.000 1.100 347 I HN 0.185 nan 8.210 nan 0.000 0.445 348 Y N 1.630 121.980 120.300 0.084 0.000 2.546 348 Y HA 0.211 4.760 4.550 -0.001 0.000 0.287 348 Y C 1.578 177.503 175.900 0.041 0.000 1.158 348 Y CA 0.328 58.456 58.100 0.048 0.000 1.307 348 Y CB -0.534 37.947 38.460 0.036 0.000 1.036 348 Y HN 0.337 nan 8.280 nan 0.000 0.532 349 E N 0.195 120.480 120.200 0.142 0.000 2.359 349 E HA 0.160 4.509 4.350 -0.001 0.000 0.187 349 E C 0.253 176.893 176.600 0.066 0.000 1.081 349 E CA 0.191 56.652 56.400 0.100 0.000 0.929 349 E CB -0.073 29.681 29.700 0.090 0.000 1.086 349 E HN 0.456 nan 8.360 nan 0.000 0.462 350 L N 0.065 121.321 121.223 0.054 0.000 3.510 350 L HA 0.336 4.675 4.340 -0.001 0.000 0.324 350 L C -0.028 176.849 176.870 0.011 0.000 1.307 350 L CA 0.073 54.921 54.840 0.014 0.000 1.011 350 L CB 0.429 42.480 42.059 -0.014 0.000 1.422 350 L HN -0.009 nan 8.230 nan 0.000 0.617 351 E N 0.000 120.238 120.200 0.063 0.000 2.725 351 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 351 E CA 0.000 56.450 56.400 0.083 0.000 0.976 351 E CB 0.000 29.794 29.700 0.157 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440