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 1s4u_1_X DATA FIRST_RESID 3 DATA SEQUENCE KVFIATANAG KAHDADIFSV SACNSFTVSC SGDGYLKVWD NKLLDNENPK DATA SEQUENCE DKSYSHFVHK SGLHHVDVLQ AIERDAFELC LVATTSFSGD LLFYRITRXX DATA SEQUENCE XXKKVIFEKL DLLDSDMKKH SFWALKWGAS XXXXLSHRLV ATDVKGTTYI DATA SEQUENCE WKFHPFADES NSLTLNWSPT LELQGTVESP MTPSQFATSV DISERGLIAT DATA SEQUENCE GFNNGTVQIS ELSTLRPLYN FEXXXXXXXX XNSIRSVKFS PQGSLLAIAH DATA SEQUENCE DSNSFGCITL YETEFGERIG SLSVXXXXXX XXXXXFAHSS WVMSLSFNDS DATA SEQUENCE GETLCSAGWD GKLRFWDVKT KERITTLNMH CDDIEIEEDI LAVDEHGDSL DATA SEQUENCE AEPGVFDVKF LKKGWRSXXX XXXNESLCCV CLDRSIRWFR 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.411 176.600 -0.315 0.000 0.988 3 K CA 0.000 56.134 56.287 -0.255 0.000 0.838 3 K CB 0.000 32.290 32.500 -0.349 0.000 1.064 4 V N 2.040 121.692 119.914 -0.438 0.000 2.577 4 V HA 0.529 4.650 4.120 0.002 0.000 0.303 4 V C -1.320 174.483 176.094 -0.485 0.000 1.042 4 V CA -0.748 61.355 62.300 -0.329 0.000 0.872 4 V CB 0.980 32.705 31.823 -0.163 0.000 0.998 4 V HN 0.554 nan 8.190 nan 0.000 0.423 5 F N 5.415 125.259 119.950 -0.176 0.000 2.436 5 F HA 0.752 5.280 4.527 0.002 0.000 0.340 5 F C 0.287 176.108 175.800 0.035 0.000 1.113 5 F CA -0.698 57.240 58.000 -0.102 0.000 1.022 5 F CB 1.571 40.416 39.000 -0.258 0.000 1.128 5 F HN 0.456 nan 8.300 nan 0.000 0.466 6 I N 0.293 121.034 120.570 0.286 0.000 2.740 6 I HA 0.891 5.062 4.170 0.002 0.000 0.303 6 I C -0.467 175.866 176.117 0.361 0.000 1.044 6 I CA -1.361 60.100 61.300 0.269 0.000 1.064 6 I CB 1.881 39.962 38.000 0.136 0.000 1.249 6 I HN 0.588 nan 8.210 nan 0.000 0.433 7 A N 3.104 126.100 122.820 0.294 0.000 2.492 7 A HA 0.444 4.765 4.320 0.002 0.000 0.254 7 A C 1.003 178.591 177.584 0.007 0.000 1.091 7 A CA 0.377 52.445 52.037 0.052 0.000 0.768 7 A CB -0.085 18.925 19.000 0.017 0.000 1.028 7 A HN 0.978 nan 8.150 nan 0.000 0.498 8 T N -0.281 114.245 114.554 -0.046 0.000 3.056 8 T HA 0.571 4.922 4.350 0.002 0.000 0.241 8 T C 0.566 175.253 174.700 -0.022 0.000 1.006 8 T CA 0.769 62.870 62.100 0.002 0.000 1.115 8 T CB 0.007 68.903 68.868 0.048 0.000 0.939 8 T HN 1.858 nan 8.240 nan 0.000 0.462 9 A N 1.369 124.175 122.820 -0.023 0.000 2.604 9 A HA 0.736 5.057 4.320 0.002 0.000 0.295 9 A C -1.698 175.954 177.584 0.114 0.000 1.067 9 A CA -0.967 51.078 52.037 0.014 0.000 0.683 9 A CB 1.274 20.235 19.000 -0.065 0.000 1.281 9 A HN 0.680 nan 8.150 nan 0.000 0.407 10 N N -0.714 118.043 118.700 0.096 0.000 2.708 10 N HA 0.760 5.501 4.740 0.002 0.000 0.257 10 N C -0.970 174.587 175.510 0.078 0.000 1.373 10 N CA -0.030 53.079 53.050 0.097 0.000 0.843 10 N CB 1.805 40.262 38.487 -0.050 0.000 1.503 10 N HN 1.405 nan 8.380 nan 0.000 0.504 11 A N -0.097 122.734 122.820 0.019 0.000 2.357 11 A HA 0.826 5.147 4.320 0.002 0.000 0.295 11 A C 0.111 177.692 177.584 -0.005 0.000 1.121 11 A CA -0.368 51.679 52.037 0.017 0.000 0.742 11 A CB 0.416 19.417 19.000 0.001 0.000 1.181 11 A HN 0.916 nan 8.150 nan 0.000 0.454 12 G N 0.617 109.431 108.800 0.023 0.000 2.476 12 G HA2 0.491 4.452 3.960 0.002 0.000 0.286 12 G HA3 0.491 4.452 3.960 0.002 0.000 0.286 12 G C 0.073 175.000 174.900 0.046 0.000 1.177 12 G CA -0.713 44.402 45.100 0.024 0.000 0.870 12 G HN 0.934 nan 8.290 nan 0.000 0.528 13 K N -0.573 119.855 120.400 0.048 0.000 3.177 13 K HA -0.259 4.062 4.320 0.002 0.000 0.266 13 K C 1.543 178.187 176.600 0.075 0.000 0.937 13 K CA 0.295 56.617 56.287 0.058 0.000 0.702 13 K CB -1.241 31.282 32.500 0.039 0.000 1.365 13 K HN 0.611 nan 8.250 nan 0.000 0.466 14 A N 0.233 123.119 122.820 0.109 0.000 2.014 14 A HA -0.084 4.237 4.320 0.002 0.000 0.218 14 A C 0.749 178.342 177.584 0.015 0.000 1.163 14 A CA 1.030 53.163 52.037 0.160 0.000 0.652 14 A CB 0.002 19.125 19.000 0.206 0.000 0.808 14 A HN 0.498 nan 8.150 nan 0.000 0.449 15 H N -2.112 117.031 119.070 0.122 0.000 2.894 15 H HA 0.226 4.783 4.556 0.002 0.000 0.368 15 H C -0.603 174.755 175.328 0.049 0.000 1.181 15 H CA -0.668 55.429 56.048 0.081 0.000 1.146 15 H CB 1.528 31.356 29.762 0.109 0.000 1.839 15 H HN 0.168 nan 8.280 nan 0.000 0.557 16 D N 0.185 120.692 120.400 0.178 0.000 2.340 16 D HA 0.250 4.891 4.640 0.002 0.000 0.220 16 D C 0.486 176.864 176.300 0.130 0.000 1.039 16 D CA 0.439 54.509 54.000 0.116 0.000 0.866 16 D CB 0.684 41.536 40.800 0.086 0.000 0.913 16 D HN 0.499 nan 8.370 nan 0.000 0.523 17 A N -0.251 122.661 122.820 0.152 0.000 2.583 17 A HA 0.365 4.686 4.320 0.002 0.000 0.299 17 A C -1.102 176.496 177.584 0.024 0.000 1.258 17 A CA -0.703 51.396 52.037 0.103 0.000 0.682 17 A CB 0.836 19.916 19.000 0.134 0.000 1.332 17 A HN -0.201 nan 8.150 nan 0.000 0.485 18 D N 0.752 121.088 120.400 -0.107 0.000 2.455 18 D HA 0.312 4.953 4.640 0.002 0.000 0.241 18 D C -0.409 175.518 176.300 -0.622 0.000 1.138 18 D CA 0.834 54.597 54.000 -0.395 0.000 0.877 18 D CB 0.451 40.795 40.800 -0.760 0.000 1.187 18 D HN 0.350 nan 8.370 nan 0.000 0.451 19 I N 3.320 123.628 120.570 -0.437 0.000 2.282 19 I HA 0.089 4.260 4.170 0.002 0.000 0.290 19 I C 0.856 176.715 176.117 -0.430 0.000 1.090 19 I CA -0.416 60.693 61.300 -0.318 0.000 1.231 19 I CB 0.220 38.203 38.000 -0.028 0.000 1.434 19 I HN 0.299 nan 8.210 nan 0.000 0.487 20 F N 2.385 122.118 119.950 -0.361 0.000 2.512 20 F HA 0.059 4.587 4.527 0.002 0.000 0.296 20 F C 1.374 177.023 175.800 -0.252 0.000 1.110 20 F CA 0.391 58.089 58.000 -0.502 0.000 1.446 20 F CB 0.317 39.075 39.000 -0.404 0.000 1.092 20 F HN 0.426 nan 8.300 nan 0.000 0.554 21 S N -0.652 115.046 115.700 -0.004 0.000 2.537 21 S HA 0.645 5.116 4.470 0.002 0.000 0.270 21 S C -1.687 172.939 174.600 0.044 0.000 1.142 21 S CA -0.675 57.516 58.200 -0.015 0.000 0.870 21 S CB 1.522 64.654 63.200 -0.114 0.000 1.112 21 S HN -0.159 nan 8.310 nan 0.000 0.466 22 V N 2.526 122.481 119.914 0.068 0.000 2.888 22 V HA 0.927 5.048 4.120 0.002 0.000 0.309 22 V C -0.603 175.578 176.094 0.145 0.000 1.114 22 V CA 0.030 62.397 62.300 0.112 0.000 0.940 22 V CB 2.109 33.963 31.823 0.052 0.000 1.021 22 V HN 0.993 nan 8.190 nan 0.000 0.426 23 S N 3.516 119.340 115.700 0.206 0.000 2.685 23 S HA 1.007 5.478 4.470 0.002 0.000 0.282 23 S C -0.932 173.824 174.600 0.260 0.000 1.159 23 S CA 0.152 58.488 58.200 0.226 0.000 0.833 23 S CB 1.955 65.287 63.200 0.221 0.000 1.151 23 S HN 2.023 nan 8.310 nan 0.000 0.485 24 A N 0.386 123.348 122.820 0.236 0.000 2.604 24 A HA 0.785 5.106 4.320 0.002 0.000 0.295 24 A C -0.421 177.073 177.584 -0.151 0.000 1.067 24 A CA -0.390 51.734 52.037 0.146 0.000 0.683 24 A CB 0.386 19.599 19.000 0.355 0.000 1.281 24 A HN 1.763 nan 8.150 nan 0.000 0.407 25 C N -0.117 118.779 119.300 -0.673 0.000 3.235 25 C HA 0.692 5.153 4.460 0.002 0.000 0.351 25 C C 1.554 175.478 174.990 -1.777 0.000 1.520 25 C CA -0.288 57.944 59.018 -1.310 0.000 1.474 25 C CB 0.939 28.118 27.740 -0.936 0.000 2.019 25 C HN 0.961 nan 8.230 nan 0.000 0.446 26 N N 1.090 118.642 118.700 -1.914 0.000 2.037 26 N HA -0.151 4.590 4.740 0.002 0.000 0.196 26 N C 1.704 176.827 175.510 -0.645 0.000 1.034 26 N CA 2.573 54.771 53.050 -1.420 0.000 0.861 26 N CB -0.483 37.598 38.487 -0.677 0.000 1.039 26 N HN 0.779 nan 8.380 nan 0.000 0.427 27 S N -0.656 114.715 115.700 -0.548 0.000 2.406 27 S HA 0.058 4.529 4.470 0.002 0.000 0.228 27 S C 0.284 174.857 174.600 -0.045 0.000 1.020 27 S CA 1.035 59.088 58.200 -0.246 0.000 0.965 27 S CB -0.195 62.908 63.200 -0.161 0.000 0.798 27 S HN 0.526 nan 8.310 nan 0.000 0.488 28 F N -1.589 118.287 119.950 -0.123 0.000 2.703 28 F HA 0.559 5.087 4.527 0.002 0.000 0.308 28 F C -0.981 174.893 175.800 0.123 0.000 1.126 28 F CA -1.284 56.735 58.000 0.032 0.000 0.959 28 F CB 0.646 39.677 39.000 0.052 0.000 1.297 28 F HN -0.440 nan 8.300 nan 0.000 0.441 29 T N 2.246 117.156 114.554 0.593 0.000 2.889 29 T HA 0.569 4.920 4.350 0.002 0.000 0.291 29 T C -0.955 174.247 174.700 0.835 0.000 0.995 29 T CA -0.506 61.985 62.100 0.652 0.000 1.092 29 T CB 1.555 70.914 68.868 0.820 0.000 0.954 29 T HN 0.810 nan 8.240 nan 0.000 0.506 30 V N 3.467 123.780 119.914 0.664 0.000 2.588 30 V HA 0.744 4.865 4.120 0.002 0.000 0.304 30 V C -0.428 175.955 176.094 0.482 0.000 1.042 30 V CA -0.518 62.146 62.300 0.606 0.000 0.877 30 V CB 1.881 34.017 31.823 0.523 0.000 0.996 30 V HN 1.062 nan 8.190 nan 0.000 0.425 31 S N 6.059 122.091 115.700 0.553 0.000 2.621 31 S HA 0.872 5.343 4.470 0.002 0.000 0.302 31 S C -0.278 174.504 174.600 0.303 0.000 1.093 31 S CA -0.336 58.115 58.200 0.418 0.000 1.017 31 S CB 1.491 65.034 63.200 0.572 0.000 1.077 31 S HN 1.746 nan 8.310 nan 0.000 0.517 32 C N -0.141 119.214 119.300 0.091 0.000 2.898 32 C HA 0.957 5.418 4.460 0.002 0.000 0.304 32 C C -0.303 174.566 174.990 -0.201 0.000 1.237 32 C CA -0.527 58.470 59.018 -0.034 0.000 1.529 32 C CB 0.910 28.641 27.740 -0.016 0.000 2.021 32 C HN 1.036 nan 8.230 nan 0.000 0.474 33 S N -0.016 115.560 115.700 -0.206 0.000 2.564 33 S HA 0.646 5.117 4.470 0.002 0.000 0.274 33 S C 0.911 175.622 174.600 0.185 0.000 1.124 33 S CA 0.377 58.480 58.200 -0.162 0.000 0.869 33 S CB 1.445 64.318 63.200 -0.544 0.000 1.105 33 S HN 1.969 nan 8.310 nan 0.000 0.472 34 G N 1.567 110.603 108.800 0.393 0.000 2.564 34 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 34 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 34 G C 0.753 175.832 174.900 0.299 0.000 1.124 34 G CA 1.098 46.496 45.100 0.497 0.000 0.764 34 G HN 0.882 nan 8.290 nan 0.000 0.550 35 D N -1.040 119.520 120.400 0.267 0.000 2.349 35 D HA 0.189 4.830 4.640 0.002 0.000 0.224 35 D C 1.749 178.292 176.300 0.405 0.000 1.029 35 D CA 0.688 54.891 54.000 0.337 0.000 0.879 35 D CB -0.460 40.565 40.800 0.375 0.000 0.906 35 D HN 0.432 nan 8.370 nan 0.000 0.528 36 G N -0.984 107.960 108.800 0.240 0.000 2.175 36 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 36 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 36 G C -0.281 174.479 174.900 -0.234 0.000 0.982 36 G CA 0.086 45.163 45.100 -0.039 0.000 0.641 36 G HN 0.373 nan 8.290 nan 0.000 0.527 37 Y N 0.042 120.370 120.300 0.047 0.000 2.361 37 Y HA 0.706 5.257 4.550 0.002 0.000 0.332 37 Y C 1.022 176.958 175.900 0.060 0.000 1.101 37 Y CA -0.912 57.217 58.100 0.049 0.000 1.137 37 Y CB 1.198 39.765 38.460 0.178 0.000 1.207 37 Y HN 0.120 nan 8.280 nan 0.000 0.463 38 L N 2.980 124.274 121.223 0.119 0.000 2.375 38 L HA 0.460 4.801 4.340 0.002 0.000 0.271 38 L C -0.491 176.498 176.870 0.197 0.000 1.107 38 L CA -0.631 54.296 54.840 0.146 0.000 0.806 38 L CB 1.106 43.183 42.059 0.030 0.000 1.146 38 L HN 0.501 nan 8.230 nan 0.000 0.447 39 K N 1.151 121.707 120.400 0.261 0.000 2.471 39 K HA 0.530 4.851 4.320 0.002 0.000 0.252 39 K C -1.426 175.145 176.600 -0.049 0.000 0.938 39 K CA -0.400 55.890 56.287 0.005 0.000 0.796 39 K CB 2.141 34.587 32.500 -0.091 0.000 1.161 39 K HN 0.187 nan 8.250 nan 0.000 0.425 40 V N 3.893 123.700 119.914 -0.179 0.000 2.435 40 V HA 0.491 4.612 4.120 0.002 0.000 0.290 40 V C -1.198 174.743 176.094 -0.256 0.000 1.030 40 V CA -0.583 61.628 62.300 -0.149 0.000 0.881 40 V CB 1.027 32.641 31.823 -0.347 0.000 0.983 40 V HN 0.691 nan 8.190 nan 0.000 0.445 41 W N 2.523 123.959 121.300 0.228 0.000 2.424 41 W HA 0.401 5.062 4.660 0.002 0.000 0.318 41 W C -0.009 176.618 176.519 0.180 0.000 1.016 41 W CA -0.746 56.717 57.345 0.195 0.000 1.268 41 W CB 0.768 30.421 29.460 0.322 0.000 1.297 41 W HN 0.450 nan 8.180 nan 0.000 0.428 42 D N 2.491 123.064 120.400 0.288 0.000 2.520 42 D HA -0.098 4.543 4.640 0.002 0.000 0.243 42 D C 0.979 177.340 176.300 0.103 0.000 1.160 42 D CA 0.894 55.019 54.000 0.208 0.000 0.877 42 D CB 0.739 41.630 40.800 0.152 0.000 1.150 42 D HN 0.349 nan 8.370 nan 0.000 0.494 43 N N 2.671 121.435 118.700 0.107 0.000 2.409 43 N HA -0.102 4.639 4.740 0.002 0.000 0.179 43 N C 0.911 176.422 175.510 0.001 0.000 1.032 43 N CA 0.405 53.472 53.050 0.030 0.000 0.898 43 N CB 0.066 38.595 38.487 0.071 0.000 0.971 43 N HN 0.421 nan 8.380 nan 0.000 0.441 44 K N 1.135 121.546 120.400 0.018 0.000 2.968 44 K HA 0.048 4.369 4.320 0.002 0.000 0.249 44 K C -0.156 176.439 176.600 -0.009 0.000 1.062 44 K CA -0.320 55.974 56.287 0.011 0.000 1.215 44 K CB -0.451 32.061 32.500 0.019 0.000 1.097 44 K HN -0.011 nan 8.250 nan 0.000 0.462 45 L N 1.378 122.574 121.223 -0.046 0.000 2.483 45 L HA 0.070 4.411 4.340 0.002 0.000 0.275 45 L C 0.037 176.881 176.870 -0.043 0.000 1.220 45 L CA 0.377 55.177 54.840 -0.066 0.000 0.833 45 L CB 0.462 42.432 42.059 -0.148 0.000 1.102 45 L HN 0.122 nan 8.230 nan 0.000 0.490 46 L N 1.209 122.410 121.223 -0.036 0.000 2.855 46 L HA 0.253 4.594 4.340 0.002 0.000 0.204 46 L C 0.172 177.029 176.870 -0.021 0.000 1.206 46 L CA -0.303 54.525 54.840 -0.021 0.000 0.942 46 L CB -0.076 41.974 42.059 -0.015 0.000 1.832 46 L HN 0.567 nan 8.230 nan 0.000 0.522 47 D N 0.960 121.353 120.400 -0.013 0.000 2.385 47 D HA -0.013 4.628 4.640 0.002 0.000 0.260 47 D C 0.001 176.293 176.300 -0.013 0.000 1.326 47 D CA 0.254 54.249 54.000 -0.010 0.000 1.023 47 D CB -0.497 40.300 40.800 -0.004 0.000 1.083 47 D HN 0.511 nan 8.370 nan 0.000 0.517 48 N N 2.188 120.877 118.700 -0.019 0.000 2.669 48 N HA -0.287 4.454 4.740 0.002 0.000 0.266 48 N C -1.057 174.440 175.510 -0.021 0.000 1.024 48 N CA 0.679 53.717 53.050 -0.020 0.000 0.766 48 N CB -0.438 38.043 38.487 -0.010 0.000 0.898 48 N HN 0.598 nan 8.380 nan 0.000 0.548 49 E N 0.545 120.727 120.200 -0.030 0.000 2.242 49 E HA 0.394 4.745 4.350 0.002 0.000 0.275 49 E C -0.095 176.488 176.600 -0.028 0.000 1.002 49 E CA -0.810 55.574 56.400 -0.026 0.000 0.841 49 E CB 0.553 30.238 29.700 -0.027 0.000 1.109 49 E HN 0.312 nan 8.360 nan 0.000 0.394 50 N N 4.714 123.406 118.700 -0.013 0.000 2.417 50 N HA 0.014 4.755 4.740 0.002 0.000 0.272 50 N C -1.922 173.597 175.510 0.015 0.000 1.304 50 N CA -1.472 51.580 53.050 0.004 0.000 0.906 50 N CB 0.760 39.253 38.487 0.009 0.000 1.135 50 N HN 0.379 nan 8.380 nan 0.000 0.483 51 P HA -0.176 nan 4.420 nan 0.000 0.217 51 P C 0.789 178.248 177.300 0.266 0.000 1.148 51 P CA 1.567 64.729 63.100 0.103 0.000 0.828 51 P CB 0.281 32.026 31.700 0.076 0.000 0.783 52 K N -0.716 119.830 120.400 0.243 0.000 2.148 52 K HA -0.124 4.197 4.320 0.002 0.000 0.204 52 K C 1.493 178.055 176.600 -0.064 0.000 1.050 52 K CA 1.194 57.568 56.287 0.145 0.000 0.942 52 K CB -0.463 32.106 32.500 0.115 0.000 0.724 52 K HN 0.184 nan 8.250 nan 0.000 0.446 53 D N 0.790 121.159 120.400 -0.051 0.000 2.219 53 D HA -0.084 4.557 4.640 0.002 0.000 0.205 53 D C 0.589 176.782 176.300 -0.178 0.000 0.970 53 D CA 1.064 55.003 54.000 -0.102 0.000 0.851 53 D CB 0.217 40.984 40.800 -0.055 0.000 0.943 53 D HN -0.018 nan 8.370 nan 0.000 0.488 54 K N 1.076 121.377 120.400 -0.165 0.000 3.147 54 K HA 0.193 4.514 4.320 0.002 0.000 0.214 54 K C -0.113 176.239 176.600 -0.413 0.000 1.221 54 K CA -0.192 55.957 56.287 -0.231 0.000 1.117 54 K CB 0.676 33.148 32.500 -0.047 0.000 1.278 54 K HN 0.009 nan 8.250 nan 0.000 0.479 55 S N -0.251 115.003 115.700 -0.744 0.000 2.548 55 S HA 0.713 5.184 4.470 0.002 0.000 0.286 55 S C -1.015 172.935 174.600 -1.083 0.000 1.098 55 S CA -0.717 56.947 58.200 -0.893 0.000 0.930 55 S CB 1.120 63.740 63.200 -0.966 0.000 1.070 55 S HN 0.207 nan 8.310 nan 0.000 0.480 56 Y N 1.098 121.185 120.300 -0.354 0.000 2.331 56 Y HA 0.574 5.125 4.550 0.002 0.000 0.326 56 Y C 0.330 176.149 175.900 -0.135 0.000 1.020 56 Y CA -0.774 57.236 58.100 -0.149 0.000 1.136 56 Y CB 2.046 40.504 38.460 -0.002 0.000 1.157 56 Y HN 0.915 nan 8.280 nan 0.000 0.444 57 S N 1.269 116.931 115.700 -0.062 0.000 2.651 57 S HA 0.717 5.188 4.470 0.002 0.000 0.291 57 S C -1.282 173.204 174.600 -0.191 0.000 1.141 57 S CA -0.587 57.544 58.200 -0.116 0.000 1.027 57 S CB 1.805 64.908 63.200 -0.161 0.000 1.043 57 S HN 0.799 nan 8.310 nan 0.000 0.530 58 H N 0.577 119.407 119.070 -0.400 0.000 3.149 58 H HA 0.414 4.971 4.556 0.002 0.000 0.334 58 H C -1.508 173.602 175.328 -0.363 0.000 1.000 58 H CA -0.660 55.012 56.048 -0.626 0.000 1.415 58 H CB 0.723 29.419 29.762 -1.776 0.000 1.819 58 H HN 0.657 nan 8.280 nan 0.000 0.486 59 F N 5.256 124.747 119.950 -0.766 0.000 2.518 59 F HA 0.262 4.790 4.527 0.002 0.000 0.359 59 F C -0.215 175.267 175.800 -0.529 0.000 1.118 59 F CA 0.421 57.841 58.000 -0.966 0.000 1.287 59 F CB 0.589 39.001 39.000 -0.981 0.000 1.132 59 F HN 0.399 nan 8.300 nan 0.000 0.587 60 V N 3.563 122.761 119.914 -1.194 0.000 3.054 60 V HA 0.155 4.276 4.120 0.002 0.000 0.227 60 V C -0.531 175.181 176.094 -0.637 0.000 1.252 60 V CA 0.078 62.037 62.300 -0.569 0.000 1.279 60 V CB 0.052 31.715 31.823 -0.266 0.000 1.118 60 V HN 0.745 nan 8.190 nan 0.000 0.504 61 H N 0.612 119.066 119.070 -1.026 0.000 3.087 61 H HA 0.247 4.804 4.556 0.002 0.000 0.348 61 H C -0.160 174.946 175.328 -0.369 0.000 1.092 61 H CA -0.294 55.431 56.048 -0.539 0.000 1.285 61 H CB 2.279 31.907 29.762 -0.224 0.000 1.875 61 H HN 0.268 nan 8.280 nan 0.000 0.512 62 K N 0.942 121.278 120.400 -0.107 0.000 2.439 62 K HA -0.058 4.263 4.320 0.002 0.000 0.197 62 K C 1.402 178.135 176.600 0.221 0.000 1.041 62 K CA 1.335 57.751 56.287 0.215 0.000 0.970 62 K CB 0.098 32.732 32.500 0.223 0.000 0.773 62 K HN 0.299 nan 8.250 nan 0.000 0.479 63 S N -0.317 115.604 115.700 0.369 0.000 2.481 63 S HA 0.160 4.631 4.470 0.002 0.000 0.231 63 S C 1.028 175.846 174.600 0.364 0.000 0.996 63 S CA -0.113 58.302 58.200 0.357 0.000 0.942 63 S CB -0.832 62.614 63.200 0.411 0.000 0.768 63 S HN 0.699 nan 8.310 nan 0.000 0.520 64 G N 0.383 109.371 108.800 0.312 0.000 2.663 64 G HA2 0.116 4.077 3.960 0.002 0.000 0.686 64 G HA3 0.116 4.077 3.960 0.002 0.000 0.686 64 G C -1.345 173.690 174.900 0.225 0.000 1.246 64 G CA -0.653 44.655 45.100 0.347 0.000 0.795 64 G HN 0.379 nan 8.290 nan 0.000 0.627 65 L N 2.225 123.493 121.223 0.076 0.000 2.341 65 L HA 0.615 4.956 4.340 0.002 0.000 0.278 65 L C 1.430 178.112 176.870 -0.314 0.000 1.005 65 L CA -0.584 54.107 54.840 -0.248 0.000 0.818 65 L CB 1.477 43.431 42.059 -0.175 0.000 1.259 65 L HN 0.903 nan 8.230 nan 0.000 0.418 66 H N -0.136 118.569 119.070 -0.609 0.000 3.058 66 H HA 0.335 4.892 4.556 0.002 0.000 0.258 66 H C -0.409 174.488 175.328 -0.719 0.000 1.015 66 H CA -0.173 55.370 56.048 -0.841 0.000 1.210 66 H CB 0.995 29.842 29.762 -1.525 0.000 1.481 66 H HN 0.559 nan 8.280 nan 0.000 0.492 67 H N 0.375 119.125 119.070 -0.533 0.000 2.851 67 H HA 0.576 5.133 4.556 0.002 0.000 0.372 67 H C -1.416 173.762 175.328 -0.250 0.000 1.158 67 H CA -0.690 55.165 56.048 -0.323 0.000 1.159 67 H CB 3.294 32.846 29.762 -0.350 0.000 1.757 67 H HN 0.090 nan 8.280 nan 0.000 0.546 68 V N 2.044 121.959 119.914 0.002 0.000 2.891 68 V HA 0.444 4.565 4.120 0.002 0.000 0.304 68 V C -1.690 174.465 176.094 0.102 0.000 1.171 68 V CA -0.377 61.944 62.300 0.034 0.000 0.943 68 V CB 2.251 34.117 31.823 0.073 0.000 1.037 68 V HN 0.928 nan 8.190 nan 0.000 0.427 69 D N 3.019 123.503 120.400 0.140 0.000 2.756 69 D HA 0.600 5.241 4.640 0.002 0.000 0.226 69 D C -1.691 174.879 176.300 0.450 0.000 1.186 69 D CA -0.083 54.071 54.000 0.257 0.000 0.845 69 D CB 2.537 43.452 40.800 0.191 0.000 1.610 69 D HN 0.562 nan 8.370 nan 0.000 0.465 70 V N 3.692 123.824 119.914 0.362 0.000 2.555 70 V HA 0.705 4.826 4.120 0.002 0.000 0.302 70 V C -1.388 174.633 176.094 -0.121 0.000 1.038 70 V CA -0.681 61.718 62.300 0.165 0.000 0.887 70 V CB 1.521 33.378 31.823 0.056 0.000 0.991 70 V HN 0.547 nan 8.190 nan 0.000 0.434 71 L N 6.019 126.891 121.223 -0.584 0.000 2.313 71 L HA 0.647 4.988 4.340 0.002 0.000 0.283 71 L C -0.531 175.983 176.870 -0.592 0.000 1.013 71 L CA 0.318 54.676 54.840 -0.803 0.000 0.816 71 L CB 1.542 42.643 42.059 -1.596 0.000 1.236 71 L HN 0.849 nan 8.230 nan 0.000 0.419 72 Q N 4.342 123.866 119.800 -0.460 0.000 2.292 72 Q HA 0.831 5.172 4.340 0.002 0.000 0.270 72 Q C -1.827 174.011 176.000 -0.270 0.000 1.024 72 Q CA -0.523 55.052 55.803 -0.381 0.000 0.768 72 Q CB 1.825 30.307 28.738 -0.427 0.000 1.250 72 Q HN 0.918 nan 8.270 nan 0.000 0.447 73 A N 3.542 126.242 122.820 -0.200 0.000 2.593 73 A HA 0.731 5.052 4.320 0.002 0.000 0.290 73 A C -1.122 176.459 177.584 -0.004 0.000 1.126 73 A CA -0.879 51.124 52.037 -0.056 0.000 0.695 73 A CB 1.078 20.107 19.000 0.048 0.000 1.290 73 A HN 0.826 nan 8.150 nan 0.000 0.414 74 I N -1.735 118.863 120.570 0.046 0.000 2.353 74 I HA 0.749 4.920 4.170 0.002 0.000 0.293 74 I C -0.308 175.898 176.117 0.148 0.000 0.992 74 I CA -0.348 60.996 61.300 0.074 0.000 1.268 74 I CB 1.597 39.627 38.000 0.050 0.000 1.387 74 I HN 0.589 nan 8.210 nan 0.000 0.478 75 E N 5.809 126.142 120.200 0.222 0.000 1.963 75 E HA 0.248 4.599 4.350 0.002 0.000 0.274 75 E C -0.664 176.069 176.600 0.222 0.000 1.061 75 E CA -0.363 56.196 56.400 0.265 0.000 0.847 75 E CB 0.136 30.084 29.700 0.413 0.000 1.083 75 E HN 0.473 nan 8.360 nan 0.000 0.402 76 R N 4.285 124.876 120.500 0.151 0.000 3.059 76 R HA -0.206 4.135 4.340 0.002 0.000 0.251 76 R C -0.728 175.637 176.300 0.107 0.000 0.886 76 R CA 1.013 57.181 56.100 0.114 0.000 0.634 76 R CB -2.168 28.194 30.300 0.104 0.000 1.282 76 R HN 0.920 nan 8.270 nan 0.000 0.487 77 D N -3.253 117.203 120.400 0.093 0.000 2.931 77 D HA -0.308 4.333 4.640 0.002 0.000 0.228 77 D C 0.769 177.118 176.300 0.083 0.000 1.180 77 D CA 1.622 55.666 54.000 0.073 0.000 0.784 77 D CB -0.984 39.849 40.800 0.055 0.000 1.093 77 D HN 0.676 nan 8.370 nan 0.000 0.421 78 A N -0.809 122.087 122.820 0.127 0.000 1.865 78 A HA 0.357 4.678 4.320 0.002 0.000 0.204 78 A C 0.215 177.933 177.584 0.223 0.000 1.791 78 A CA -0.149 51.983 52.037 0.158 0.000 1.067 78 A CB 0.527 19.632 19.000 0.176 0.000 1.069 78 A HN 0.078 nan 8.150 nan 0.000 0.556 79 F N 2.091 122.100 119.950 0.099 0.000 2.388 79 F HA 0.578 5.106 4.527 0.001 0.000 0.358 79 F C 0.035 175.867 175.800 0.053 0.000 1.122 79 F CA -1.248 56.818 58.000 0.110 0.000 1.056 79 F CB 1.211 40.357 39.000 0.242 0.000 1.155 79 F HN 0.261 nan 8.300 nan 0.000 0.461 80 E N 5.582 125.572 120.200 -0.349 0.000 2.299 80 E HA 0.286 4.637 4.350 0.002 0.000 0.272 80 E C -1.829 174.467 176.600 -0.506 0.000 1.043 80 E CA -0.124 56.077 56.400 -0.332 0.000 0.895 80 E CB 0.688 30.205 29.700 -0.304 0.000 1.011 80 E HN 0.592 nan 8.360 nan 0.000 0.432 81 L N 6.268 127.342 121.223 -0.248 0.000 2.319 81 L HA 0.474 4.815 4.340 0.002 0.000 0.281 81 L C -1.667 175.047 176.870 -0.259 0.000 1.005 81 L CA -0.585 54.140 54.840 -0.192 0.000 0.828 81 L CB 1.389 43.496 42.059 0.081 0.000 1.227 81 L HN 0.766 nan 8.230 nan 0.000 0.415 82 C N 6.920 126.041 119.300 -0.299 0.000 2.442 82 C HA 0.667 5.128 4.460 0.002 0.000 0.335 82 C C -0.985 173.868 174.990 -0.227 0.000 1.134 82 C CA -0.764 58.090 59.018 -0.273 0.000 1.344 82 C CB -0.077 27.547 27.740 -0.193 0.000 1.956 82 C HN 0.826 nan 8.230 nan 0.000 0.438 83 L N 6.110 127.154 121.223 -0.298 0.000 2.365 83 L HA 0.761 5.103 4.340 0.002 0.000 0.273 83 L C -0.477 176.411 176.870 0.030 0.000 1.000 83 L CA -0.688 54.041 54.840 -0.186 0.000 0.819 83 L CB 1.952 43.696 42.059 -0.526 0.000 1.284 83 L HN 0.279 nan 8.230 nan 0.000 0.418 84 V N 1.965 122.043 119.914 0.272 0.000 2.459 84 V HA 0.740 4.861 4.120 0.002 0.000 0.295 84 V C 0.026 176.388 176.094 0.447 0.000 1.029 84 V CA -0.478 62.057 62.300 0.392 0.000 0.874 84 V CB 1.733 33.751 31.823 0.325 0.000 0.985 84 V HN 0.858 nan 8.190 nan 0.000 0.438 85 A N 3.174 126.215 122.820 0.369 0.000 2.342 85 A HA 0.883 5.204 4.320 0.002 0.000 0.323 85 A C -0.264 177.228 177.584 -0.153 0.000 1.125 85 A CA -0.529 51.450 52.037 -0.096 0.000 0.785 85 A CB 1.827 20.576 19.000 -0.419 0.000 1.221 85 A HN 0.786 nan 8.150 nan 0.000 0.463 86 T N 0.808 115.199 114.554 -0.273 0.000 2.956 86 T HA 0.664 5.015 4.350 0.002 0.000 0.312 86 T C -0.505 173.973 174.700 -0.370 0.000 1.151 86 T CA 0.059 62.014 62.100 -0.242 0.000 1.024 86 T CB 1.167 69.966 68.868 -0.115 0.000 1.140 86 T HN 1.132 nan 8.240 nan 0.000 0.473 87 T N 1.443 115.724 114.554 -0.454 0.000 2.859 87 T HA 0.757 5.108 4.350 0.002 0.000 0.281 87 T C 0.290 174.463 174.700 -0.878 0.000 1.005 87 T CA -0.758 61.013 62.100 -0.548 0.000 1.025 87 T CB 1.340 69.956 68.868 -0.420 0.000 0.977 87 T HN 0.772 nan 8.240 nan 0.000 0.458 88 S N 1.029 116.372 115.700 -0.594 0.000 2.718 88 S HA 0.561 5.032 4.470 0.002 0.000 0.300 88 S C 0.330 174.791 174.600 -0.233 0.000 1.117 88 S CA -0.960 56.947 58.200 -0.489 0.000 1.002 88 S CB 0.587 63.556 63.200 -0.386 0.000 1.092 88 S HN 0.483 nan 8.310 nan 0.000 0.542 89 F N 1.345 121.323 119.950 0.048 0.000 2.451 89 F HA 0.001 4.529 4.527 0.002 0.000 0.299 89 F C 2.789 178.649 175.800 0.101 0.000 1.101 89 F CA 1.166 59.286 58.000 0.201 0.000 1.436 89 F CB -0.374 38.708 39.000 0.138 0.000 1.074 89 F HN 0.751 nan 8.300 nan 0.000 0.553 90 S N -0.840 114.935 115.700 0.125 0.000 2.555 90 S HA 0.218 4.689 4.470 0.002 0.000 0.230 90 S C 1.869 176.477 174.600 0.013 0.000 0.978 90 S CA 0.545 58.768 58.200 0.039 0.000 0.934 90 S CB -0.348 62.811 63.200 -0.068 0.000 0.766 90 S HN 0.558 nan 8.310 nan 0.000 0.533 91 G N 0.830 109.655 108.800 0.041 0.000 2.157 91 G HA2 -0.182 3.779 3.960 0.002 0.000 0.239 91 G HA3 -0.182 3.779 3.960 0.002 0.000 0.239 91 G C -0.404 174.540 174.900 0.073 0.000 0.982 91 G CA 0.016 45.163 45.100 0.079 0.000 0.650 91 G HN 0.562 nan 8.290 nan 0.000 0.527 92 D N -0.095 120.274 120.400 -0.052 0.000 2.339 92 D HA 0.452 5.093 4.640 0.002 0.000 0.245 92 D C -0.118 176.140 176.300 -0.069 0.000 1.115 92 D CA 0.103 54.075 54.000 -0.047 0.000 0.917 92 D CB 2.008 42.684 40.800 -0.205 0.000 1.192 92 D HN 0.238 nan 8.370 nan 0.000 0.428 93 L N 2.901 124.066 121.223 -0.095 0.000 2.377 93 L HA 0.357 4.698 4.340 0.002 0.000 0.270 93 L C -1.656 174.881 176.870 -0.556 0.000 0.991 93 L CA -0.450 54.151 54.840 -0.399 0.000 0.851 93 L CB 0.959 42.634 42.059 -0.641 0.000 1.218 93 L HN 0.201 nan 8.230 nan 0.000 0.420 94 L N 5.023 125.886 121.223 -0.600 0.000 2.334 94 L HA 0.667 5.008 4.340 0.002 0.000 0.273 94 L C -0.917 175.522 176.870 -0.719 0.000 1.013 94 L CA -0.190 54.364 54.840 -0.476 0.000 0.816 94 L CB 1.726 43.693 42.059 -0.154 0.000 1.278 94 L HN 0.377 nan 8.230 nan 0.000 0.431 95 F N 0.920 120.719 119.950 -0.252 0.000 2.551 95 F HA 0.622 5.150 4.527 0.002 0.000 0.316 95 F C -0.872 174.716 175.800 -0.353 0.000 1.089 95 F CA -0.657 57.265 58.000 -0.131 0.000 0.915 95 F CB 1.633 40.602 39.000 -0.052 0.000 1.186 95 F HN 0.154 nan 8.300 nan 0.000 0.456 96 Y N 1.223 121.696 120.300 0.289 0.000 2.396 96 Y HA 0.419 4.970 4.550 0.002 0.000 0.332 96 Y C -0.162 175.813 175.900 0.124 0.000 1.034 96 Y CA -1.075 57.140 58.100 0.192 0.000 1.057 96 Y CB 1.941 40.501 38.460 0.166 0.000 1.220 96 Y HN 0.458 nan 8.280 nan 0.000 0.440 97 R N 3.924 124.545 120.500 0.201 0.000 2.390 97 R HA 0.591 4.932 4.340 0.002 0.000 0.291 97 R C -1.237 174.969 176.300 -0.156 0.000 1.070 97 R CA -0.162 55.926 56.100 -0.020 0.000 1.014 97 R CB 0.487 30.685 30.300 -0.170 0.000 1.007 97 R HN 0.774 nan 8.270 nan 0.000 0.466 98 I N 3.874 124.291 120.570 -0.256 0.000 2.433 98 I HA 0.314 4.485 4.170 0.002 0.000 0.292 98 I C -0.121 175.777 176.117 -0.363 0.000 1.001 98 I CA -0.497 60.562 61.300 -0.401 0.000 1.119 98 I CB 2.164 39.915 38.000 -0.416 0.000 1.289 98 I HN 0.773 nan 8.210 nan 0.000 0.438 99 T N 2.722 117.042 114.554 -0.390 0.000 2.787 99 T HA 0.639 4.990 4.350 0.002 0.000 0.297 99 T C -0.462 174.049 174.700 -0.314 0.000 1.221 99 T CA -1.121 60.782 62.100 -0.330 0.000 1.006 99 T CB 2.302 70.982 68.868 -0.314 0.000 1.328 99 T HN 0.472 nan 8.240 nan 0.000 0.509 106 K N 0.750 121.093 120.400 -0.095 0.000 2.149 106 K HA 0.455 4.776 4.320 0.002 0.000 0.241 106 K C -0.906 175.484 176.600 -0.349 0.000 1.083 106 K CA -0.639 55.525 56.287 -0.205 0.000 0.885 106 K CB 1.398 33.809 32.500 -0.148 0.000 1.374 106 K HN -0.071 nan 8.250 nan 0.000 0.511 107 V N 2.355 121.854 119.914 -0.692 0.000 2.886 107 V HA -0.119 4.002 4.120 0.002 0.000 0.294 107 V C 0.124 175.959 176.094 -0.432 0.000 1.219 107 V CA 1.171 63.026 62.300 -0.742 0.000 1.334 107 V CB -0.935 30.155 31.823 -1.220 0.000 0.828 107 V HN 0.376 nan 8.190 nan 0.000 0.480 108 I N 5.997 126.322 120.570 -0.408 0.000 2.498 108 I HA 0.494 4.665 4.170 0.002 0.000 0.290 108 I C -0.627 175.288 176.117 -0.336 0.000 1.032 108 I CA -0.399 60.781 61.300 -0.200 0.000 1.073 108 I CB 1.869 39.785 38.000 -0.140 0.000 1.251 108 I HN 0.339 nan 8.210 nan 0.000 0.426 109 F N 3.982 123.775 119.950 -0.262 0.000 2.420 109 F HA 0.416 4.944 4.527 0.002 0.000 0.342 109 F C 0.421 176.136 175.800 -0.140 0.000 1.113 109 F CA -0.608 57.179 58.000 -0.355 0.000 1.059 109 F CB 1.247 39.628 39.000 -1.032 0.000 1.128 109 F HN 0.380 nan 8.300 nan 0.000 0.475 110 E N 4.091 124.394 120.200 0.171 0.000 2.186 110 E HA 0.159 4.510 4.350 0.002 0.000 0.255 110 E C -0.857 175.888 176.600 0.243 0.000 0.881 110 E CA -0.769 55.748 56.400 0.196 0.000 0.752 110 E CB 1.027 30.789 29.700 0.103 0.000 1.176 110 E HN 0.582 nan 8.360 nan 0.000 0.421 111 K N 5.197 125.716 120.400 0.198 0.000 2.412 111 K HA 0.162 4.483 4.320 0.002 0.000 0.281 111 K C -0.636 175.961 176.600 -0.007 0.000 1.027 111 K CA -0.055 56.143 56.287 -0.148 0.000 0.989 111 K CB 0.437 32.886 32.500 -0.085 0.000 0.935 111 K HN 0.498 nan 8.250 nan 0.000 0.475 112 L N 3.220 124.431 121.223 -0.021 0.000 2.325 112 L HA 0.269 4.610 4.340 0.002 0.000 0.278 112 L C -0.348 176.545 176.870 0.039 0.000 1.023 112 L CA -0.952 53.939 54.840 0.086 0.000 0.811 112 L CB 1.557 43.720 42.059 0.174 0.000 1.249 112 L HN 0.647 nan 8.230 nan 0.000 0.431 113 D N 2.684 123.092 120.400 0.013 0.000 2.467 113 D HA 0.373 5.014 4.640 0.002 0.000 0.220 113 D C 0.239 176.502 176.300 -0.062 0.000 1.103 113 D CA -0.070 53.927 54.000 -0.005 0.000 0.886 113 D CB 0.813 41.613 40.800 0.001 0.000 1.025 113 D HN 0.419 nan 8.370 nan 0.000 0.514 114 L N 2.334 123.501 121.223 -0.093 0.000 2.624 114 L HA 0.282 4.623 4.340 0.002 0.000 0.222 114 L C 0.582 177.355 176.870 -0.162 0.000 1.046 114 L CA -0.110 54.600 54.840 -0.218 0.000 0.872 114 L CB 0.092 41.838 42.059 -0.521 0.000 1.190 114 L HN 0.265 nan 8.230 nan 0.000 0.487 115 L N 1.191 122.369 121.223 -0.076 0.000 2.371 115 L HA 0.169 4.510 4.340 0.002 0.000 0.272 115 L C -0.237 176.651 176.870 0.030 0.000 1.124 115 L CA -0.681 54.151 54.840 -0.013 0.000 0.816 115 L CB 0.707 42.795 42.059 0.048 0.000 1.129 115 L HN 0.153 nan 8.230 nan 0.000 0.448 116 D N 0.206 120.644 120.400 0.064 0.000 2.433 116 D HA 0.144 4.785 4.640 0.002 0.000 0.255 116 D C 0.837 177.175 176.300 0.063 0.000 1.226 116 D CA -0.637 53.398 54.000 0.059 0.000 1.015 116 D CB 0.662 41.503 40.800 0.068 0.000 1.091 116 D HN 0.348 nan 8.370 nan 0.000 0.527 117 S N -0.878 114.847 115.700 0.042 0.000 2.370 117 S HA -0.220 4.251 4.470 0.002 0.000 0.226 117 S C 1.426 176.030 174.600 0.007 0.000 1.033 117 S CA 1.280 59.494 58.200 0.024 0.000 1.011 117 S CB -0.512 62.696 63.200 0.014 0.000 0.852 117 S HN 0.655 nan 8.310 nan 0.000 0.457 118 D N 0.797 121.209 120.400 0.020 0.000 2.104 118 D HA -0.136 4.505 4.640 0.002 0.000 0.194 118 D C 1.847 178.106 176.300 -0.068 0.000 0.994 118 D CA 1.128 55.122 54.000 -0.011 0.000 0.830 118 D CB -0.041 40.794 40.800 0.058 0.000 0.959 118 D HN 0.222 nan 8.370 nan 0.000 0.452 119 M N 0.522 120.182 119.600 0.100 0.000 2.159 119 M HA -0.099 4.382 4.480 0.002 0.000 0.263 119 M C 2.040 178.442 176.300 0.171 0.000 1.063 119 M CA 1.133 56.593 55.300 0.268 0.000 1.110 119 M CB -0.617 32.234 32.600 0.420 0.000 1.374 119 M HN -0.022 nan 8.290 nan 0.000 0.411 120 K N -0.136 120.317 120.400 0.088 0.000 2.439 120 K HA -0.073 4.248 4.320 0.002 0.000 0.197 120 K C 1.669 178.239 176.600 -0.050 0.000 1.041 120 K CA 0.577 56.907 56.287 0.072 0.000 0.970 120 K CB 0.062 32.599 32.500 0.061 0.000 0.773 120 K HN 0.338 nan 8.250 nan 0.000 0.479 121 K N -0.021 120.270 120.400 -0.181 0.000 2.432 121 K HA 0.002 4.323 4.320 0.002 0.000 0.196 121 K C 0.402 176.832 176.600 -0.283 0.000 1.038 121 K CA 0.391 56.542 56.287 -0.227 0.000 0.986 121 K CB 0.099 32.446 32.500 -0.256 0.000 0.782 121 K HN 0.189 nan 8.250 nan 0.000 0.485 122 H N -0.117 118.814 119.070 -0.231 0.000 2.544 122 H HA 0.125 4.682 4.556 0.002 0.000 0.365 122 H C -0.191 174.829 175.328 -0.513 0.000 1.268 122 H CA -0.188 55.592 56.048 -0.446 0.000 1.400 122 H CB 1.485 30.740 29.762 -0.845 0.000 1.538 122 H HN -0.178 nan 8.280 nan 0.000 0.597 123 S N 1.983 117.507 115.700 -0.294 0.000 2.577 123 S HA 0.329 4.800 4.470 0.002 0.000 0.294 123 S C -0.755 173.770 174.600 -0.126 0.000 1.161 123 S CA -0.653 57.447 58.200 -0.168 0.000 1.143 123 S CB -0.852 62.322 63.200 -0.044 0.000 0.991 123 S HN 0.327 nan 8.310 nan 0.000 0.475 124 F N 3.815 123.841 119.950 0.127 0.000 2.418 124 F HA 0.309 4.837 4.527 0.002 0.000 0.341 124 F C 1.117 177.071 175.800 0.256 0.000 1.120 124 F CA -0.204 57.875 58.000 0.131 0.000 1.232 124 F CB 0.649 39.655 39.000 0.010 0.000 1.175 124 F HN 0.640 nan 8.300 nan 0.000 0.569 125 W N 1.707 123.132 121.300 0.209 0.000 4.399 125 W HA 0.526 5.187 4.660 0.002 0.000 0.178 125 W C -0.232 176.150 176.519 -0.228 0.000 3.006 125 W CA 0.407 57.802 57.345 0.084 0.000 1.861 125 W CB -0.145 29.360 29.460 0.076 0.000 1.897 125 W HN 0.430 nan 8.180 nan 0.000 0.475 126 A N 2.482 125.045 122.820 -0.428 0.000 2.304 126 A HA 0.574 4.895 4.320 0.002 0.000 0.271 126 A C -0.550 176.771 177.584 -0.439 0.000 1.091 126 A CA -0.055 51.451 52.037 -0.885 0.000 0.812 126 A CB 0.517 19.291 19.000 -0.377 0.000 1.056 126 A HN 0.528 nan 8.150 nan 0.000 0.489 127 L N -1.748 119.238 121.223 -0.396 0.000 2.540 127 L HA 0.983 5.324 4.340 0.002 0.000 0.256 127 L C -1.214 175.567 176.870 -0.148 0.000 1.001 127 L CA -1.087 53.614 54.840 -0.232 0.000 0.843 127 L CB 2.146 44.015 42.059 -0.316 0.000 1.436 127 L HN 0.655 nan 8.230 nan 0.000 0.410 128 K N 1.330 121.645 120.400 -0.142 0.000 2.575 128 K HA 0.443 4.764 4.320 0.002 0.000 0.255 128 K C -2.220 174.353 176.600 -0.045 0.000 0.953 128 K CA -0.187 56.072 56.287 -0.047 0.000 0.840 128 K CB 1.248 33.785 32.500 0.063 0.000 1.303 128 K HN 0.691 nan 8.250 nan 0.000 0.438 129 W N 2.342 123.686 121.300 0.073 0.000 2.216 129 W HA 0.393 5.054 4.660 0.002 0.000 0.326 129 W C 1.103 177.665 176.519 0.072 0.000 1.319 129 W CA -0.389 56.990 57.345 0.058 0.000 1.213 129 W CB 1.437 30.897 29.460 0.000 0.000 1.171 129 W HN 0.765 nan 8.180 nan 0.000 0.557 130 G N 2.434 111.456 108.800 0.371 0.000 2.800 130 G HA2 0.540 4.501 3.960 0.002 0.000 0.340 130 G HA3 0.540 4.501 3.960 0.002 0.000 0.340 130 G C -0.290 174.761 174.900 0.252 0.000 1.089 130 G CA -0.696 44.556 45.100 0.253 0.000 1.144 130 G HN 0.719 nan 8.290 nan 0.000 0.461 131 A N 2.749 125.680 122.820 0.185 0.000 2.466 131 A HA 0.566 4.887 4.320 0.002 0.000 0.238 131 A C 1.424 179.161 177.584 0.255 0.000 1.074 131 A CA 0.327 52.451 52.037 0.145 0.000 0.774 131 A CB 0.010 19.034 19.000 0.039 0.000 1.015 131 A HN 1.937 nan 8.150 nan 0.000 0.498 138 S N 1.002 116.689 115.700 -0.021 0.000 2.593 138 S HA 0.342 4.813 4.470 0.002 0.000 0.269 138 S C -0.249 174.326 174.600 -0.042 0.000 1.334 138 S CA -0.377 57.766 58.200 -0.095 0.000 1.015 138 S CB 0.181 63.316 63.200 -0.110 0.000 0.912 138 S HN 0.264 nan 8.310 nan 0.000 0.541 139 H N 1.730 120.859 119.070 0.098 0.000 2.871 139 H HA 0.235 4.792 4.556 0.002 0.000 0.355 139 H C 0.618 176.067 175.328 0.202 0.000 1.092 139 H CA 0.567 56.697 56.048 0.138 0.000 1.420 139 H CB 0.317 30.142 29.762 0.106 0.000 1.400 139 H HN 0.413 nan 8.280 nan 0.000 0.604 140 R N 0.914 121.644 120.500 0.382 0.000 2.873 140 R HA 0.542 4.883 4.340 0.002 0.000 0.264 140 R C -0.866 175.697 176.300 0.438 0.000 1.026 140 R CA -1.173 55.134 56.100 0.344 0.000 1.002 140 R CB 2.053 32.484 30.300 0.219 0.000 1.174 140 R HN 0.309 nan 8.270 nan 0.000 0.488 141 L N 0.694 122.131 121.223 0.357 0.000 2.401 141 L HA 0.580 4.921 4.340 0.002 0.000 0.266 141 L C -1.586 175.448 176.870 0.272 0.000 0.991 141 L CA -0.648 54.307 54.840 0.193 0.000 0.818 141 L CB 2.390 44.422 42.059 -0.046 0.000 1.321 141 L HN 0.320 nan 8.230 nan 0.000 0.413 142 V N 3.530 123.527 119.914 0.138 0.000 2.735 142 V HA 1.000 5.121 4.120 0.002 0.000 0.310 142 V C -0.345 175.821 176.094 0.121 0.000 1.061 142 V CA -0.012 62.364 62.300 0.127 0.000 0.913 142 V CB 1.513 33.373 31.823 0.061 0.000 1.005 142 V HN 1.077 nan 8.190 nan 0.000 0.428 143 A N 2.495 125.433 122.820 0.196 0.000 2.556 143 A HA 0.945 5.266 4.320 0.002 0.000 0.294 143 A C -0.279 177.472 177.584 0.279 0.000 1.091 143 A CA -0.250 51.900 52.037 0.187 0.000 0.704 143 A CB 2.138 21.262 19.000 0.207 0.000 1.300 143 A HN 0.933 nan 8.150 nan 0.000 0.406 144 T N -1.153 113.543 114.554 0.237 0.000 2.948 144 T HA 0.747 5.098 4.350 0.002 0.000 0.285 144 T C -0.510 174.450 174.700 0.434 0.000 1.019 144 T CA -0.140 62.123 62.100 0.272 0.000 1.013 144 T CB 1.412 70.324 68.868 0.073 0.000 1.117 144 T HN 0.842 nan 8.240 nan 0.000 0.533 145 D N -0.687 119.917 120.400 0.340 0.000 2.553 145 D HA 0.378 5.019 4.640 0.002 0.000 0.249 145 D C 0.974 177.400 176.300 0.210 0.000 1.062 145 D CA -1.076 53.057 54.000 0.222 0.000 1.085 145 D CB 0.544 41.349 40.800 0.009 0.000 1.350 145 D HN 0.251 nan 8.370 nan 0.000 0.575 146 V N -0.060 119.947 119.914 0.155 0.000 2.871 146 V HA -0.085 4.036 4.120 0.002 0.000 0.256 146 V C 1.846 178.010 176.094 0.118 0.000 1.082 146 V CA 0.955 63.343 62.300 0.147 0.000 1.105 146 V CB -0.742 31.011 31.823 -0.118 0.000 0.713 146 V HN 0.514 nan 8.190 nan 0.000 0.473 147 K N 0.447 120.893 120.400 0.077 0.000 2.486 147 K HA 0.149 4.470 4.320 0.002 0.000 0.194 147 K C 1.623 178.278 176.600 0.091 0.000 1.033 147 K CA 0.913 57.237 56.287 0.061 0.000 1.004 147 K CB 0.239 32.764 32.500 0.041 0.000 0.798 147 K HN 0.591 nan 8.250 nan 0.000 0.495 148 G N 1.055 109.936 108.800 0.135 0.000 2.184 148 G HA2 -0.202 3.759 3.960 0.002 0.000 0.206 148 G HA3 -0.202 3.759 3.960 0.002 0.000 0.206 148 G C 0.199 175.185 174.900 0.144 0.000 0.995 148 G CA 0.030 45.259 45.100 0.215 0.000 0.651 148 G HN 0.248 nan 8.290 nan 0.000 0.511 149 T N 2.170 116.731 114.554 0.011 0.000 2.897 149 T HA 0.546 4.897 4.350 0.002 0.000 0.294 149 T C 0.659 175.222 174.700 -0.227 0.000 1.004 149 T CA 0.743 62.734 62.100 -0.183 0.000 1.106 149 T CB 1.469 70.111 68.868 -0.377 0.000 0.949 149 T HN 0.862 nan 8.240 nan 0.000 0.520 150 T N 1.010 115.373 114.554 -0.320 0.000 2.859 150 T HA 0.642 4.993 4.350 0.002 0.000 0.281 150 T C -0.983 173.414 174.700 -0.504 0.000 1.005 150 T CA -0.766 61.188 62.100 -0.243 0.000 1.025 150 T CB 0.490 69.269 68.868 -0.148 0.000 0.977 150 T HN 0.463 nan 8.240 nan 0.000 0.458 151 Y N 1.225 121.383 120.300 -0.237 0.000 2.468 151 Y HA 0.713 5.264 4.550 0.002 0.000 0.342 151 Y C -0.246 175.296 175.900 -0.596 0.000 1.021 151 Y CA -1.494 56.284 58.100 -0.537 0.000 1.079 151 Y CB 1.748 39.699 38.460 -0.847 0.000 1.226 151 Y HN 0.549 nan 8.280 nan 0.000 0.460 152 I N 2.424 122.677 120.570 -0.527 0.000 2.468 152 I HA 0.282 4.453 4.170 0.002 0.000 0.285 152 I C -1.153 174.766 176.117 -0.330 0.000 1.039 152 I CA -0.636 60.490 61.300 -0.290 0.000 1.074 152 I CB 0.962 38.874 38.000 -0.147 0.000 1.228 152 I HN 0.448 nan 8.210 nan 0.000 0.436 153 W N 4.183 125.521 121.300 0.064 0.000 2.736 153 W HA 0.558 5.219 4.660 0.001 0.000 0.355 153 W C -0.163 176.390 176.519 0.056 0.000 1.102 153 W CA -0.976 56.401 57.345 0.055 0.000 1.164 153 W CB 1.913 31.397 29.460 0.040 0.000 1.422 153 W HN 0.210 nan 8.180 nan 0.000 0.572 154 K N 1.625 122.187 120.400 0.269 0.000 2.323 154 K HA 0.321 4.642 4.320 0.002 0.000 0.259 154 K C -1.258 175.312 176.600 -0.051 0.000 0.947 154 K CA -0.675 55.665 56.287 0.088 0.000 0.819 154 K CB 1.480 33.969 32.500 -0.017 0.000 1.109 154 K HN 0.275 nan 8.250 nan 0.000 0.429 155 F N 4.140 124.010 119.950 -0.133 0.000 2.384 155 F HA 0.282 4.810 4.527 0.002 0.000 0.338 155 F C -0.316 175.211 175.800 -0.455 0.000 1.103 155 F CA -0.070 57.823 58.000 -0.179 0.000 1.157 155 F CB 0.643 39.691 39.000 0.080 0.000 1.167 155 F HN 0.501 nan 8.300 nan 0.000 0.529 156 H N 6.473 124.980 119.070 -0.939 0.000 2.744 156 H HA 0.236 4.793 4.556 0.002 0.000 0.339 156 H C -2.071 172.576 175.328 -1.135 0.000 1.004 156 H CA -1.919 53.707 56.048 -0.702 0.000 1.257 156 H CB 1.693 31.198 29.762 -0.428 0.000 1.552 156 H HN 0.367 nan 8.280 nan 0.000 0.522 157 P HA -0.046 nan 4.420 nan 0.000 0.223 157 P C -0.351 176.257 177.300 -1.153 0.000 1.151 157 P CA 1.043 63.630 63.100 -0.854 0.000 0.787 157 P CB 0.241 31.479 31.700 -0.770 0.000 0.788 158 F N -1.781 117.980 119.950 -0.314 0.000 2.540 158 F HA 0.597 5.125 4.527 0.002 0.000 0.317 158 F C 1.370 177.004 175.800 -0.276 0.000 1.104 158 F CA -1.352 56.474 58.000 -0.290 0.000 0.913 158 F CB 0.603 39.477 39.000 -0.210 0.000 1.170 158 F HN -0.268 nan 8.300 nan 0.000 0.450 159 A N 1.071 123.842 122.820 -0.081 0.000 1.930 159 A HA 0.053 4.374 4.320 0.002 0.000 0.217 159 A C 0.402 177.915 177.584 -0.118 0.000 1.175 159 A CA 2.009 53.965 52.037 -0.135 0.000 0.627 159 A CB -0.644 18.281 19.000 -0.126 0.000 0.815 159 A HN 0.813 nan 8.150 nan 0.000 0.443 160 D N -4.242 116.110 120.400 -0.081 0.000 2.812 160 D HA 0.310 4.951 4.640 0.002 0.000 0.318 160 D C 0.309 176.559 176.300 -0.084 0.000 1.234 160 D CA -0.541 53.404 54.000 -0.090 0.000 0.989 160 D CB 0.019 40.768 40.800 -0.084 0.000 1.442 160 D HN -0.187 nan 8.370 nan 0.000 0.537 161 E N -0.240 119.906 120.200 -0.090 0.000 2.152 161 E HA -0.090 4.261 4.350 0.002 0.000 0.192 161 E C 1.937 178.461 176.600 -0.127 0.000 0.983 161 E CA 1.474 57.814 56.400 -0.100 0.000 0.818 161 E CB -0.336 29.316 29.700 -0.080 0.000 0.758 161 E HN 0.548 nan 8.360 nan 0.000 0.467 162 S N 1.408 117.044 115.700 -0.108 0.000 2.382 162 S HA -0.132 4.339 4.470 0.002 0.000 0.228 162 S C 1.676 176.185 174.600 -0.152 0.000 1.027 162 S CA 1.049 59.182 58.200 -0.110 0.000 0.991 162 S CB -0.276 62.877 63.200 -0.080 0.000 0.823 162 S HN 0.155 nan 8.310 nan 0.000 0.469 163 N N 1.398 120.002 118.700 -0.159 0.000 2.188 163 N HA -0.029 4.712 4.740 0.002 0.000 0.184 163 N C 1.971 177.171 175.510 -0.517 0.000 1.018 163 N CA 1.291 54.215 53.050 -0.211 0.000 0.858 163 N CB -0.626 37.808 38.487 -0.087 0.000 0.989 163 N HN 0.555 nan 8.380 nan 0.000 0.426 164 S N 1.109 116.472 115.700 -0.561 0.000 2.368 164 S HA 0.044 4.515 4.470 0.002 0.000 0.225 164 S C 1.980 176.199 174.600 -0.634 0.000 1.030 164 S CA 0.533 58.176 58.200 -0.929 0.000 0.999 164 S CB -0.159 62.822 63.200 -0.366 0.000 0.844 164 S HN 0.213 nan 8.310 nan 0.000 0.459 165 L N 0.477 121.490 121.223 -0.351 0.000 2.362 165 L HA -0.001 4.340 4.340 0.002 0.000 0.219 165 L C 1.762 178.506 176.870 -0.210 0.000 1.134 165 L CA 1.054 55.760 54.840 -0.224 0.000 0.807 165 L CB -0.355 41.617 42.059 -0.145 0.000 0.927 165 L HN 0.312 nan 8.230 nan 0.000 0.447 166 T N -0.773 113.623 114.554 -0.263 0.000 3.085 166 T HA 0.206 4.557 4.350 0.002 0.000 0.264 166 T C 0.580 175.153 174.700 -0.212 0.000 1.019 166 T CA -0.371 61.619 62.100 -0.182 0.000 0.910 166 T CB 0.387 69.179 68.868 -0.126 0.000 1.059 166 T HN -0.005 nan 8.240 nan 0.000 0.542 167 L N 1.822 122.784 121.223 -0.434 0.000 3.843 167 L HA -0.157 4.184 4.340 0.002 0.000 0.411 167 L C 0.330 177.093 176.870 -0.180 0.000 1.205 167 L CA 0.124 54.692 54.840 -0.452 0.000 0.945 167 L CB -2.339 39.683 42.059 -0.061 0.000 1.929 167 L HN 0.277 nan 8.230 nan 0.000 0.934 168 N N 0.701 119.277 118.700 -0.205 0.000 2.421 168 N HA 0.008 4.749 4.740 0.002 0.000 0.260 168 N C -0.070 175.627 175.510 0.313 0.000 1.173 168 N CA -0.287 52.804 53.050 0.068 0.000 0.960 168 N CB 0.228 38.713 38.487 -0.003 0.000 1.273 168 N HN 0.336 nan 8.380 nan 0.000 0.497 169 W N 4.282 125.703 121.300 0.202 0.000 2.549 169 W HA -0.066 4.595 4.660 0.001 0.000 0.343 169 W C -0.770 175.825 176.519 0.125 0.000 1.278 169 W CA 0.535 57.988 57.345 0.180 0.000 1.277 169 W CB 0.102 29.712 29.460 0.250 0.000 1.249 169 W HN 0.602 nan 8.180 nan 0.000 0.572 170 S N 6.034 121.421 115.700 -0.521 0.000 2.849 170 S HA 0.179 4.650 4.470 0.002 0.000 0.141 170 S C -2.696 171.522 174.600 -0.637 0.000 1.109 170 S CA -1.101 56.814 58.200 -0.476 0.000 1.106 170 S CB 1.029 64.128 63.200 -0.168 0.000 1.637 170 S HN 0.313 nan 8.310 nan 0.000 0.457 171 P HA 0.434 nan 4.420 nan 0.000 0.274 171 P C -0.109 176.833 177.300 -0.596 0.000 1.231 171 P CA 0.186 62.728 63.100 -0.930 0.000 0.790 171 P CB 1.218 32.359 31.700 -0.930 0.000 0.951 172 T N -0.524 113.660 114.554 -0.616 0.000 2.906 172 T HA 0.638 4.989 4.350 0.002 0.000 0.295 172 T C -0.716 173.742 174.700 -0.404 0.000 1.075 172 T CA -0.912 60.960 62.100 -0.380 0.000 1.005 172 T CB 1.177 69.918 68.868 -0.212 0.000 1.136 172 T HN 0.247 nan 8.240 nan 0.000 0.498 173 L N 1.467 122.546 121.223 -0.241 0.000 2.343 173 L HA 0.502 4.843 4.340 0.002 0.000 0.278 173 L C -0.228 176.672 176.870 0.050 0.000 0.996 173 L CA -0.602 54.144 54.840 -0.157 0.000 0.831 173 L CB 1.705 43.531 42.059 -0.389 0.000 1.232 173 L HN 0.859 nan 8.230 nan 0.000 0.413 174 E N 4.414 124.711 120.200 0.161 0.000 2.081 174 E HA 0.180 4.531 4.350 0.002 0.000 0.276 174 E C -0.869 175.921 176.600 0.317 0.000 0.950 174 E CA -1.009 55.522 56.400 0.219 0.000 0.776 174 E CB 1.549 31.366 29.700 0.195 0.000 1.094 174 E HN 0.395 nan 8.360 nan 0.000 0.402 175 L N 5.237 126.662 121.223 0.337 0.000 2.597 175 L HA -0.044 4.297 4.340 0.002 0.000 0.271 175 L C 1.016 177.905 176.870 0.033 0.000 1.157 175 L CA 0.514 55.430 54.840 0.127 0.000 0.928 175 L CB 0.668 42.795 42.059 0.112 0.000 1.216 175 L HN 0.648 nan 8.230 nan 0.000 0.481 176 Q N 3.832 123.617 119.800 -0.027 0.000 2.245 176 Q HA 0.296 4.637 4.340 0.002 0.000 0.201 176 Q C 0.890 176.852 176.000 -0.063 0.000 0.955 176 Q CA 0.806 56.595 55.803 -0.024 0.000 0.870 176 Q CB 0.126 28.855 28.738 -0.016 0.000 0.945 176 Q HN 0.938 nan 8.270 nan 0.000 0.461 177 G N -0.430 108.294 108.800 -0.127 0.000 2.350 177 G HA2 0.189 4.150 3.960 0.002 0.000 0.282 177 G HA3 0.189 4.150 3.960 0.002 0.000 0.282 177 G C -1.102 173.668 174.900 -0.215 0.000 1.314 177 G CA -0.318 44.704 45.100 -0.130 0.000 0.915 177 G HN 0.187 nan 8.290 nan 0.000 0.499 178 T N -2.947 111.474 114.554 -0.221 0.000 2.883 178 T HA 0.897 5.248 4.350 0.002 0.000 0.296 178 T C -0.560 173.994 174.700 -0.245 0.000 1.117 178 T CA -0.112 61.787 62.100 -0.336 0.000 1.006 178 T CB 1.521 70.096 68.868 -0.489 0.000 1.191 178 T HN 2.265 nan 8.240 nan 0.000 0.508 179 V N -0.785 118.974 119.914 -0.258 0.000 2.789 179 V HA 0.747 4.868 4.120 0.002 0.000 0.311 179 V C -0.753 175.242 176.094 -0.164 0.000 1.073 179 V CA -0.778 61.418 62.300 -0.173 0.000 0.921 179 V CB 1.899 33.644 31.823 -0.129 0.000 1.009 179 V HN 1.062 nan 8.190 nan 0.000 0.426 180 E N 2.443 122.570 120.200 -0.121 0.000 2.254 180 E HA 0.483 4.834 4.350 0.002 0.000 0.261 180 E C -0.454 176.104 176.600 -0.069 0.000 1.051 180 E CA -0.647 55.693 56.400 -0.100 0.000 0.902 180 E CB 1.818 31.459 29.700 -0.098 0.000 1.168 180 E HN 0.867 nan 8.360 nan 0.000 0.423 181 S N 1.897 117.552 115.700 -0.075 0.000 2.474 181 S HA 0.138 4.609 4.470 0.002 0.000 0.276 181 S C -1.897 172.551 174.600 -0.253 0.000 1.227 181 S CA -1.189 56.898 58.200 -0.188 0.000 1.050 181 S CB 0.804 63.900 63.200 -0.172 0.000 0.939 181 S HN 0.310 nan 8.310 nan 0.000 0.490 182 P HA -0.099 nan 4.420 nan 0.000 0.218 182 P C 0.771 177.940 177.300 -0.218 0.000 1.148 182 P CA 1.013 63.969 63.100 -0.239 0.000 0.822 182 P CB -0.017 31.529 31.700 -0.258 0.000 0.784 183 M N -0.851 118.577 119.600 -0.287 0.000 2.228 183 M HA 0.194 4.675 4.480 0.002 0.000 0.326 183 M C 1.091 177.303 176.300 -0.145 0.000 1.122 183 M CA 0.207 55.380 55.300 -0.213 0.000 1.161 183 M CB -0.679 31.772 32.600 -0.250 0.000 1.437 183 M HN -0.131 nan 8.290 nan 0.000 0.465 184 T N 0.779 115.271 114.554 -0.104 0.000 2.122 184 T HA -0.078 4.273 4.350 0.002 0.000 0.159 184 T C -1.528 173.130 174.700 -0.069 0.000 1.894 184 T CA 0.468 62.523 62.100 -0.074 0.000 1.197 184 T CB -2.852 65.982 68.868 -0.057 0.000 0.872 184 T HN 0.694 nan 8.240 nan 0.000 0.371 185 P HA 0.320 nan 4.420 nan 0.000 0.266 185 P C -0.428 176.832 177.300 -0.066 0.000 1.195 185 P CA -0.009 63.060 63.100 -0.052 0.000 0.768 185 P CB 0.452 32.128 31.700 -0.040 0.000 0.838 186 S N 2.404 118.070 115.700 -0.057 0.000 2.565 186 S HA 0.209 4.680 4.470 0.002 0.000 0.274 186 S C -0.403 174.187 174.600 -0.016 0.000 1.309 186 S CA -0.459 57.705 58.200 -0.060 0.000 1.043 186 S CB -0.018 63.158 63.200 -0.039 0.000 0.939 186 S HN 0.283 nan 8.310 nan 0.000 0.504 187 Q N 1.932 121.738 119.800 0.011 0.000 2.416 187 Q HA 0.347 4.688 4.340 0.002 0.000 0.279 187 Q C -0.886 175.255 176.000 0.235 0.000 1.101 187 Q CA -0.821 55.034 55.803 0.087 0.000 0.830 187 Q CB 1.217 29.984 28.738 0.047 0.000 1.402 187 Q HN 0.766 nan 8.270 nan 0.000 0.445 188 F N 1.896 121.840 119.950 -0.010 0.000 2.548 188 F HA -0.034 4.494 4.527 0.002 0.000 0.403 188 F C -0.245 175.530 175.800 -0.042 0.000 1.004 188 F CA -0.401 57.544 58.000 -0.091 0.000 1.177 188 F CB -0.023 38.849 39.000 -0.213 0.000 0.974 188 F HN 0.434 nan 8.300 nan 0.000 0.541 189 A N 5.384 128.121 122.820 -0.139 0.000 2.391 189 A HA 0.390 4.711 4.320 0.002 0.000 0.316 189 A C 1.116 178.257 177.584 -0.739 0.000 1.381 189 A CA 0.127 51.842 52.037 -0.536 0.000 0.998 189 A CB -0.349 18.389 19.000 -0.438 0.000 1.147 189 A HN 0.912 nan 8.150 nan 0.000 0.545 190 T N -0.463 113.564 114.554 -0.878 0.000 2.985 190 T HA 0.123 4.474 4.350 0.002 0.000 0.266 190 T C 0.798 175.441 174.700 -0.095 0.000 1.076 190 T CA 1.060 62.714 62.100 -0.745 0.000 1.135 190 T CB -0.410 68.107 68.868 -0.585 0.000 0.890 190 T HN 1.132 nan 8.240 nan 0.000 0.480 191 S N 0.005 115.583 115.700 -0.203 0.000 2.607 191 S HA 0.752 5.223 4.470 0.002 0.000 0.273 191 S C -1.087 173.415 174.600 -0.163 0.000 1.148 191 S CA -0.448 57.690 58.200 -0.103 0.000 0.833 191 S CB 2.160 65.318 63.200 -0.069 0.000 1.130 191 S HN 1.057 nan 8.310 nan 0.000 0.470 192 V N -1.853 118.009 119.914 -0.087 0.000 3.204 192 V HA 0.950 5.071 4.120 0.002 0.000 0.298 192 V C -1.893 174.214 176.094 0.022 0.000 1.328 192 V CA -0.587 61.676 62.300 -0.062 0.000 1.035 192 V CB 1.587 33.377 31.823 -0.055 0.000 1.095 192 V HN 1.093 nan 8.190 nan 0.000 0.442 193 D N 0.532 120.987 120.400 0.091 0.000 2.622 193 D HA 0.739 5.380 4.640 0.002 0.000 0.255 193 D C -1.370 175.147 176.300 0.361 0.000 1.246 193 D CA -0.137 53.997 54.000 0.224 0.000 0.795 193 D CB 2.240 43.187 40.800 0.245 0.000 1.369 193 D HN 1.154 nan 8.370 nan 0.000 0.425 194 I N -0.661 120.098 120.570 0.316 0.000 2.569 194 I HA 0.638 4.809 4.170 0.002 0.000 0.290 194 I C -0.199 175.923 176.117 0.008 0.000 1.088 194 I CA -0.784 60.600 61.300 0.139 0.000 1.047 194 I CB 1.921 39.972 38.000 0.085 0.000 1.237 194 I HN 0.311 nan 8.210 nan 0.000 0.421 195 S N 2.941 118.384 115.700 -0.429 0.000 2.681 195 S HA 0.302 4.773 4.470 0.002 0.000 0.270 195 S C 0.781 175.272 174.600 -0.182 0.000 1.209 195 S CA 0.031 57.988 58.200 -0.405 0.000 0.988 195 S CB 1.913 64.585 63.200 -0.880 0.000 1.006 195 S HN 0.820 nan 8.310 nan 0.000 0.558 196 E N 0.338 120.475 120.200 -0.105 0.000 2.107 196 E HA 0.005 4.356 4.350 0.002 0.000 0.191 196 E C 1.991 178.549 176.600 -0.070 0.000 0.982 196 E CA 0.845 57.216 56.400 -0.048 0.000 0.809 196 E CB -0.116 29.574 29.700 -0.016 0.000 0.756 196 E HN 0.635 nan 8.360 nan 0.000 0.459 197 R N -0.694 119.738 120.500 -0.113 0.000 2.316 197 R HA 0.089 4.430 4.340 0.002 0.000 0.202 197 R C 0.528 176.760 176.300 -0.114 0.000 1.029 197 R CA 0.983 57.023 56.100 -0.099 0.000 1.018 197 R CB -0.061 30.180 30.300 -0.098 0.000 0.888 197 R HN 0.253 nan 8.270 nan 0.000 0.471 198 G N -0.475 108.232 108.800 -0.155 0.000 2.215 198 G HA2 -0.194 3.767 3.960 0.002 0.000 0.198 198 G HA3 -0.194 3.767 3.960 0.002 0.000 0.198 198 G C -0.445 174.346 174.900 -0.181 0.000 1.047 198 G CA -0.189 44.832 45.100 -0.132 0.000 0.747 198 G HN 0.181 nan 8.290 nan 0.000 0.495 199 L N 0.087 121.106 121.223 -0.339 0.000 2.325 199 L HA 0.730 5.071 4.340 0.002 0.000 0.278 199 L C 0.544 177.216 176.870 -0.329 0.000 1.023 199 L CA -1.173 53.454 54.840 -0.356 0.000 0.811 199 L CB 1.741 43.521 42.059 -0.464 0.000 1.249 199 L HN 0.097 nan 8.230 nan 0.000 0.431 200 I N 2.124 122.675 120.570 -0.031 0.000 2.441 200 I HA 0.620 4.791 4.170 0.002 0.000 0.295 200 I C -0.172 176.108 176.117 0.271 0.000 0.994 200 I CA -0.465 60.915 61.300 0.135 0.000 1.144 200 I CB 2.031 40.045 38.000 0.023 0.000 1.314 200 I HN 0.599 nan 8.210 nan 0.000 0.445 201 A N 3.872 126.885 122.820 0.320 0.000 2.371 201 A HA 0.845 5.166 4.320 0.002 0.000 0.311 201 A C -0.647 176.889 177.584 -0.081 0.000 1.068 201 A CA -0.464 51.595 52.037 0.037 0.000 0.744 201 A CB 1.485 20.339 19.000 -0.243 0.000 1.239 201 A HN 0.618 nan 8.150 nan 0.000 0.435 202 T N 1.526 115.980 114.554 -0.166 0.000 2.840 202 T HA 0.623 4.974 4.350 0.002 0.000 0.287 202 T C 0.297 174.715 174.700 -0.470 0.000 0.991 202 T CA -0.082 61.819 62.100 -0.332 0.000 0.964 202 T CB 1.612 70.260 68.868 -0.366 0.000 0.954 202 T HN 1.064 nan 8.240 nan 0.000 0.438 203 G N 1.820 110.316 108.800 -0.508 0.000 2.425 203 G HA2 0.702 4.663 3.960 0.002 0.000 0.302 203 G HA3 0.702 4.663 3.960 0.002 0.000 0.302 203 G C -1.220 173.248 174.900 -0.720 0.000 1.159 203 G CA -0.432 44.422 45.100 -0.410 0.000 0.865 203 G HN 0.517 nan 8.290 nan 0.000 0.515 204 F N -0.337 119.501 119.950 -0.188 0.000 2.603 204 F HA 0.312 4.840 4.527 0.002 0.000 0.317 204 F C 1.135 176.825 175.800 -0.184 0.000 1.066 204 F CA -1.295 56.584 58.000 -0.202 0.000 0.941 204 F CB 1.914 40.823 39.000 -0.152 0.000 1.291 204 F HN 0.449 nan 8.300 nan 0.000 0.472 205 N N 0.573 119.273 118.700 -0.000 0.000 2.515 205 N HA -0.118 4.623 4.740 0.002 0.000 0.191 205 N C 0.097 175.616 175.510 0.014 0.000 1.182 205 N CA 0.640 53.672 53.050 -0.029 0.000 0.879 205 N CB -0.760 37.741 38.487 0.023 0.000 0.984 205 N HN 0.777 nan 8.380 nan 0.000 0.453 206 N N -1.461 117.264 118.700 0.042 0.000 2.203 206 N HA 0.209 4.950 4.740 0.002 0.000 0.207 206 N C 1.003 176.529 175.510 0.027 0.000 1.130 206 N CA 0.262 53.324 53.050 0.019 0.000 0.861 206 N CB 0.293 38.776 38.487 -0.007 0.000 1.005 206 N HN 0.129 nan 8.380 nan 0.000 0.507 207 G N -1.316 107.511 108.800 0.045 0.000 2.175 207 G HA2 -0.272 3.689 3.960 0.002 0.000 0.244 207 G HA3 -0.272 3.689 3.960 0.002 0.000 0.244 207 G C 0.060 174.983 174.900 0.039 0.000 0.982 207 G CA 0.474 45.609 45.100 0.057 0.000 0.641 207 G HN 0.453 nan 8.290 nan 0.000 0.527 208 T N 0.392 114.961 114.554 0.025 0.000 2.913 208 T HA 0.596 4.947 4.350 0.002 0.000 0.287 208 T C 0.024 174.743 174.700 0.031 0.000 1.008 208 T CA 0.147 62.220 62.100 -0.046 0.000 1.067 208 T CB 2.312 71.067 68.868 -0.188 0.000 0.996 208 T HN 0.731 nan 8.240 nan 0.000 0.513 209 V N 2.724 122.492 119.914 -0.243 0.000 2.623 209 V HA 0.477 4.598 4.120 0.002 0.000 0.304 209 V C -0.551 175.259 176.094 -0.473 0.000 1.054 209 V CA -0.957 61.141 62.300 -0.337 0.000 0.882 209 V CB 1.798 33.193 31.823 -0.714 0.000 1.002 209 V HN 0.852 nan 8.190 nan 0.000 0.424 210 Q N 3.980 123.694 119.800 -0.142 0.000 2.333 210 Q HA 0.689 5.030 4.340 0.002 0.000 0.268 210 Q C -1.477 174.389 176.000 -0.223 0.000 1.007 210 Q CA -0.496 55.190 55.803 -0.195 0.000 0.810 210 Q CB 1.837 30.547 28.738 -0.046 0.000 1.264 210 Q HN 0.783 nan 8.270 nan 0.000 0.452 211 I N 3.300 123.646 120.570 -0.374 0.000 2.353 211 I HA 0.338 4.509 4.170 0.002 0.000 0.293 211 I C -0.155 175.765 176.117 -0.329 0.000 0.992 211 I CA -0.358 60.738 61.300 -0.339 0.000 1.268 211 I CB 1.589 39.289 38.000 -0.499 0.000 1.387 211 I HN 0.721 nan 8.210 nan 0.000 0.478 212 S N 3.758 119.355 115.700 -0.172 0.000 2.638 212 S HA 0.576 5.047 4.470 0.002 0.000 0.302 212 S C -0.769 173.767 174.600 -0.108 0.000 1.096 212 S CA -0.951 57.164 58.200 -0.142 0.000 0.953 212 S CB 2.207 65.343 63.200 -0.107 0.000 1.107 212 S HN 0.525 nan 8.310 nan 0.000 0.503 213 E N 0.695 120.838 120.200 -0.095 0.000 2.174 213 E HA 0.466 4.817 4.350 0.002 0.000 0.282 213 E C -0.886 175.673 176.600 -0.069 0.000 0.992 213 E CA -0.720 55.633 56.400 -0.079 0.000 0.803 213 E CB 0.793 30.454 29.700 -0.065 0.000 1.090 213 E HN 0.603 nan 8.360 nan 0.000 0.396 214 L N 4.596 125.778 121.223 -0.068 0.000 2.416 214 L HA 0.211 4.552 4.340 0.002 0.000 0.272 214 L C 0.656 177.502 176.870 -0.040 0.000 1.161 214 L CA 1.794 56.603 54.840 -0.052 0.000 0.845 214 L CB 0.448 42.479 42.059 -0.047 0.000 1.119 214 L HN 0.941 nan 8.230 nan 0.000 0.464 215 S N 0.712 116.393 115.700 -0.032 0.000 2.105 215 S HA -0.287 4.184 4.470 0.002 0.000 0.242 215 S C 1.136 175.720 174.600 -0.027 0.000 1.128 215 S CA 1.220 59.406 58.200 -0.022 0.000 1.482 215 S CB -2.282 60.909 63.200 -0.015 0.000 1.865 215 S HN 0.805 nan 8.310 nan 0.000 0.577 216 T N 2.888 117.420 114.554 -0.036 0.000 2.901 216 T HA 0.461 4.812 4.350 0.002 0.000 0.252 216 T C 1.154 175.826 174.700 -0.047 0.000 1.035 216 T CA 0.852 62.929 62.100 -0.038 0.000 1.142 216 T CB -0.506 68.338 68.868 -0.040 0.000 0.869 216 T HN 1.077 nan 8.240 nan 0.000 0.442 217 L N 0.320 121.508 121.223 -0.058 0.000 4.040 217 L HA -0.197 4.144 4.340 0.002 0.000 0.410 217 L C 0.119 176.943 176.870 -0.077 0.000 1.187 217 L CA 0.252 55.048 54.840 -0.074 0.000 0.956 217 L CB -1.523 40.486 42.059 -0.082 0.000 2.022 217 L HN 0.257 nan 8.230 nan 0.000 0.897 218 R N 0.364 120.823 120.500 -0.068 0.000 2.460 218 R HA 0.475 4.816 4.340 0.002 0.000 0.303 218 R C -2.208 174.046 176.300 -0.077 0.000 0.968 218 R CA -1.869 54.192 56.100 -0.065 0.000 0.889 218 R CB 1.096 31.368 30.300 -0.048 0.000 1.123 218 R HN -0.230 nan 8.270 nan 0.000 0.455 219 P HA -0.059 nan 4.420 nan 0.000 0.261 219 P C 0.223 177.472 177.300 -0.086 0.000 1.183 219 P CA 0.477 63.518 63.100 -0.099 0.000 0.761 219 P CB 0.544 32.196 31.700 -0.081 0.000 0.785 220 L N 3.397 124.532 121.223 -0.147 0.000 2.130 220 L HA 0.069 4.410 4.340 0.002 0.000 0.200 220 L C 0.646 177.551 176.870 0.057 0.000 1.075 220 L CA 1.161 55.953 54.840 -0.080 0.000 0.768 220 L CB -0.404 41.548 42.059 -0.179 0.000 0.933 220 L HN 0.483 nan 8.230 nan 0.000 0.451 221 Y N -1.994 118.303 120.300 -0.004 0.000 2.930 221 Y HA 0.489 5.040 4.550 0.002 0.000 0.336 221 Y C -1.358 174.509 175.900 -0.055 0.000 1.416 221 Y CA -1.872 56.232 58.100 0.007 0.000 1.091 221 Y CB 0.526 39.031 38.460 0.074 0.000 1.631 221 Y HN 0.055 nan 8.280 nan 0.000 0.436 222 N N 0.007 118.856 118.700 0.249 0.000 3.227 222 N HA 0.614 5.355 4.740 0.002 0.000 0.241 222 N C -1.886 173.657 175.510 0.056 0.000 1.480 222 N CA -0.645 52.363 53.050 -0.069 0.000 0.886 222 N CB 2.958 41.345 38.487 -0.166 0.000 1.406 222 N HN 0.938 nan 8.380 nan 0.000 0.514 223 F N -2.259 117.699 119.950 0.014 0.000 2.703 223 F HA 0.612 5.140 4.527 0.002 0.000 0.308 223 F C -1.052 174.727 175.800 -0.035 0.000 1.126 223 F CA -0.919 57.078 58.000 -0.005 0.000 0.959 223 F CB 0.994 39.991 39.000 -0.005 0.000 1.297 223 F HN 0.427 nan 8.300 nan 0.000 0.441 235 S N 1.537 117.228 115.700 -0.014 0.000 2.558 235 S HA 0.195 4.666 4.470 0.002 0.000 0.288 235 S C 0.226 174.830 174.600 0.007 0.000 1.318 235 S CA -0.335 57.841 58.200 -0.039 0.000 1.056 235 S CB 0.069 63.190 63.200 -0.132 0.000 0.853 235 S HN 0.268 nan 8.310 nan 0.000 0.505 236 I N 5.462 126.033 120.570 0.002 0.000 2.474 236 I HA 0.235 4.406 4.170 0.002 0.000 0.287 236 I C 1.402 177.494 176.117 -0.041 0.000 1.048 236 I CA 0.122 61.436 61.300 0.023 0.000 1.383 236 I CB 0.923 38.916 38.000 -0.012 0.000 1.412 236 I HN 0.853 nan 8.210 nan 0.000 0.531 237 R N 2.612 123.113 120.500 0.002 0.000 2.221 237 R HA 0.188 4.529 4.340 0.002 0.000 0.195 237 R C 0.406 176.722 176.300 0.026 0.000 0.956 237 R CA 0.227 56.322 56.100 -0.007 0.000 1.064 237 R CB 0.651 30.950 30.300 -0.002 0.000 1.049 237 R HN 0.615 nan 8.270 nan 0.000 0.534 238 S N 0.086 115.807 115.700 0.036 0.000 2.541 238 S HA 0.529 5.001 4.470 0.002 0.000 0.271 238 S C -1.644 172.971 174.600 0.026 0.000 1.133 238 S CA -0.568 57.655 58.200 0.038 0.000 0.876 238 S CB 2.231 65.461 63.200 0.050 0.000 1.105 238 S HN -0.095 nan 8.310 nan 0.000 0.470 239 V N 4.914 124.833 119.914 0.007 0.000 2.567 239 V HA 0.618 4.739 4.120 0.002 0.000 0.298 239 V C -1.312 174.768 176.094 -0.023 0.000 1.047 239 V CA -0.695 61.581 62.300 -0.039 0.000 0.880 239 V CB 2.005 33.761 31.823 -0.111 0.000 1.009 239 V HN 0.767 nan 8.190 nan 0.000 0.429 240 K N 4.608 125.014 120.400 0.009 0.000 2.565 240 K HA 0.524 4.845 4.320 0.002 0.000 0.249 240 K C -1.094 175.636 176.600 0.216 0.000 0.958 240 K CA -0.399 55.989 56.287 0.167 0.000 0.806 240 K CB 2.244 34.923 32.500 0.297 0.000 1.194 240 K HN 0.425 nan 8.250 nan 0.000 0.434 241 F N 1.419 121.511 119.950 0.237 0.000 2.484 241 F HA 0.056 4.584 4.527 0.002 0.000 0.360 241 F C 1.742 177.485 175.800 -0.094 0.000 1.101 241 F CA 0.143 58.210 58.000 0.112 0.000 1.251 241 F CB 0.697 39.729 39.000 0.053 0.000 1.132 241 F HN 0.415 nan 8.300 nan 0.000 0.570 242 S N 4.206 119.677 115.700 -0.381 0.000 2.573 242 S HA 0.127 4.598 4.470 0.002 0.000 0.277 242 S C -1.675 172.716 174.600 -0.349 0.000 1.346 242 S CA -1.063 56.469 58.200 -1.113 0.000 1.034 242 S CB 1.074 63.631 63.200 -1.072 0.000 0.879 242 S HN 0.398 nan 8.310 nan 0.000 0.528 243 P HA -0.154 nan 4.420 nan 0.000 0.216 243 P C 1.478 178.735 177.300 -0.072 0.000 1.154 243 P CA 1.450 64.497 63.100 -0.089 0.000 0.865 243 P CB -0.038 31.624 31.700 -0.064 0.000 0.789 244 Q N -1.601 118.142 119.800 -0.095 0.000 2.077 244 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 244 Q C 1.864 177.840 176.000 -0.041 0.000 0.989 244 Q CA 2.360 58.130 55.803 -0.055 0.000 0.853 244 Q CB -1.033 27.675 28.738 -0.050 0.000 0.907 244 Q HN 0.360 nan 8.270 nan 0.000 0.418 245 G N -1.631 107.149 108.800 -0.034 0.000 2.201 245 G HA2 -0.264 3.697 3.960 0.002 0.000 0.212 245 G HA3 -0.264 3.697 3.960 0.002 0.000 0.212 245 G C 0.921 175.862 174.900 0.070 0.000 0.994 245 G CA 0.602 45.701 45.100 -0.001 0.000 0.644 245 G HN 0.481 nan 8.290 nan 0.000 0.508 246 S N -0.988 114.741 115.700 0.049 0.000 2.562 246 S HA 0.610 5.081 4.470 0.002 0.000 0.221 246 S C 0.454 175.122 174.600 0.114 0.000 0.975 246 S CA 0.973 59.219 58.200 0.076 0.000 0.918 246 S CB 0.656 63.884 63.200 0.046 0.000 0.772 246 S HN 1.316 nan 8.310 nan 0.000 0.531 247 L N 0.632 121.925 121.223 0.116 0.000 2.422 247 L HA 0.771 5.112 4.340 0.002 0.000 0.264 247 L C -1.704 175.287 176.870 0.202 0.000 0.984 247 L CA -1.026 53.902 54.840 0.147 0.000 0.819 247 L CB 2.223 44.341 42.059 0.098 0.000 1.330 247 L HN 0.181 nan 8.230 nan 0.000 0.410 248 L N 4.320 125.689 121.223 0.244 0.000 2.372 248 L HA 0.907 5.248 4.340 0.002 0.000 0.274 248 L C -0.723 176.313 176.870 0.276 0.000 0.988 248 L CA -0.204 54.748 54.840 0.187 0.000 0.833 248 L CB 1.401 43.515 42.059 0.092 0.000 1.236 248 L HN 0.784 nan 8.230 nan 0.000 0.410 249 A N 6.463 129.470 122.820 0.311 0.000 2.301 249 A HA 0.800 5.121 4.320 0.002 0.000 0.312 249 A C -0.639 177.038 177.584 0.155 0.000 1.182 249 A CA -0.406 51.766 52.037 0.225 0.000 0.826 249 A CB 0.374 19.443 19.000 0.115 0.000 1.134 249 A HN 0.679 nan 8.150 nan 0.000 0.501 250 I N 2.050 122.731 120.570 0.186 0.000 2.468 250 I HA 0.424 4.595 4.170 0.002 0.000 0.285 250 I C 0.269 176.536 176.117 0.251 0.000 1.039 250 I CA -0.396 61.022 61.300 0.197 0.000 1.074 250 I CB 1.845 40.002 38.000 0.262 0.000 1.228 250 I HN 0.726 nan 8.210 nan 0.000 0.436 251 A N 5.945 128.879 122.820 0.190 0.000 2.301 251 A HA 0.725 5.046 4.320 0.002 0.000 0.298 251 A C -0.704 177.045 177.584 0.274 0.000 1.185 251 A CA -0.097 52.057 52.037 0.196 0.000 0.830 251 A CB 0.072 19.134 19.000 0.103 0.000 1.112 251 A HN 0.935 nan 8.150 nan 0.000 0.508 252 H N -0.234 118.897 119.070 0.102 0.000 3.046 252 H HA 0.566 5.123 4.556 0.002 0.000 0.363 252 H C -1.538 173.873 175.328 0.138 0.000 1.203 252 H CA -1.104 55.000 56.048 0.093 0.000 1.169 252 H CB 0.881 30.708 29.762 0.108 0.000 1.851 252 H HN 0.391 nan 8.280 nan 0.000 0.546 253 D N 0.998 121.461 120.400 0.105 0.000 2.362 253 D HA 0.326 4.967 4.640 0.002 0.000 0.242 253 D C -0.284 176.124 176.300 0.180 0.000 1.132 253 D CA 0.073 54.163 54.000 0.150 0.000 0.907 253 D CB 1.537 42.272 40.800 -0.108 0.000 1.195 253 D HN 0.482 nan 8.370 nan 0.000 0.429 254 S N 1.311 117.171 115.700 0.267 0.000 2.357 254 S HA 0.161 4.633 4.470 0.002 0.000 0.209 254 S C -0.905 173.862 174.600 0.279 0.000 0.981 254 S CA -0.691 57.646 58.200 0.229 0.000 1.106 254 S CB -0.725 62.572 63.200 0.161 0.000 1.266 254 S HN 0.502 nan 8.310 nan 0.000 0.410 255 N N 2.751 121.592 118.700 0.235 0.000 2.725 255 N HA -0.221 4.520 4.740 0.002 0.000 0.251 255 N C 0.514 176.035 175.510 0.017 0.000 1.031 255 N CA 1.835 54.992 53.050 0.178 0.000 0.720 255 N CB -1.320 37.295 38.487 0.212 0.000 0.930 255 N HN 1.468 nan 8.380 nan 0.000 0.543 256 S N -4.319 111.385 115.700 0.006 0.000 2.427 256 S HA -0.273 4.198 4.470 0.002 0.000 0.253 256 S C 0.208 174.236 174.600 -0.954 0.000 1.246 256 S CA 1.139 59.010 58.200 -0.549 0.000 1.421 256 S CB -2.036 60.769 63.200 -0.659 0.000 1.769 256 S HN 0.383 nan 8.310 nan 0.000 0.620 257 F N 1.626 121.421 119.950 -0.259 0.000 2.457 257 F HA 0.776 5.304 4.527 0.002 0.000 0.330 257 F C 1.322 177.116 175.800 -0.011 0.000 1.069 257 F CA -0.207 57.597 58.000 -0.326 0.000 1.009 257 F CB 0.979 39.659 39.000 -0.533 0.000 1.276 257 F HN 0.291 nan 8.300 nan 0.000 0.492 258 G N 0.049 109.000 108.800 0.250 0.000 2.417 258 G HA2 0.534 4.495 3.960 0.002 0.000 0.320 258 G HA3 0.534 4.495 3.960 0.002 0.000 0.320 258 G C -1.783 173.233 174.900 0.194 0.000 1.204 258 G CA -0.443 44.814 45.100 0.261 0.000 0.923 258 G HN 0.742 nan 8.290 nan 0.000 0.466 259 C N 1.870 121.150 119.300 -0.033 0.000 2.456 259 C HA 0.643 5.104 4.460 0.002 0.000 0.325 259 C C 0.056 174.977 174.990 -0.114 0.000 1.217 259 C CA -0.571 58.355 59.018 -0.153 0.000 1.687 259 C CB 0.850 28.314 27.740 -0.461 0.000 2.270 259 C HN 0.632 nan 8.230 nan 0.000 0.499 260 I N 2.049 122.594 120.570 -0.042 0.000 2.378 260 I HA 0.401 4.572 4.170 0.002 0.000 0.291 260 I C 0.029 176.164 176.117 0.030 0.000 0.992 260 I CA 0.580 61.874 61.300 -0.009 0.000 1.154 260 I CB 1.710 39.574 38.000 -0.226 0.000 1.315 260 I HN 0.662 nan 8.210 nan 0.000 0.448 261 T N 7.053 121.699 114.554 0.153 0.000 2.812 261 T HA 0.575 4.926 4.350 0.002 0.000 0.282 261 T C -0.292 174.374 174.700 -0.056 0.000 0.990 261 T CA -0.544 61.556 62.100 0.000 0.000 0.960 261 T CB 0.981 69.865 68.868 0.026 0.000 0.948 261 T HN 0.219 nan 8.240 nan 0.000 0.438 262 L N 3.290 124.388 121.223 -0.210 0.000 2.334 262 L HA 0.594 4.935 4.340 0.002 0.000 0.277 262 L C -1.027 175.631 176.870 -0.354 0.000 1.075 262 L CA -0.854 53.920 54.840 -0.110 0.000 0.804 262 L CB 0.632 42.657 42.059 -0.057 0.000 1.174 262 L HN 0.628 nan 8.230 nan 0.000 0.438 263 Y N 0.564 120.852 120.300 -0.020 0.000 2.421 263 Y HA 0.247 4.798 4.550 0.002 0.000 0.339 263 Y C 0.043 175.965 175.900 0.036 0.000 0.996 263 Y CA -0.957 57.107 58.100 -0.060 0.000 1.046 263 Y CB 1.689 40.070 38.460 -0.132 0.000 1.226 263 Y HN 0.460 nan 8.280 nan 0.000 0.445 264 E N 1.554 121.848 120.200 0.157 0.000 2.373 264 E HA 0.042 4.393 4.350 0.002 0.000 0.267 264 E C -0.884 175.846 176.600 0.218 0.000 1.032 264 E CA 0.204 56.698 56.400 0.156 0.000 0.889 264 E CB 1.485 31.250 29.700 0.107 0.000 0.984 264 E HN 0.643 nan 8.360 nan 0.000 0.425 265 T N 3.897 118.587 114.554 0.226 0.000 3.042 265 T HA 0.325 4.676 4.350 0.002 0.000 0.356 265 T C 0.161 174.984 174.700 0.206 0.000 1.233 265 T CA -0.117 62.160 62.100 0.296 0.000 1.038 265 T CB 0.033 69.106 68.868 0.341 0.000 1.089 265 T HN 0.713 nan 8.240 nan 0.000 0.531 266 E N 2.764 123.055 120.200 0.152 0.000 1.920 266 E HA 0.136 4.487 4.350 0.002 0.000 0.250 266 E C -0.019 176.341 176.600 -0.400 0.000 1.075 266 E CA 0.112 56.457 56.400 -0.093 0.000 1.683 266 E CB -0.501 29.126 29.700 -0.121 0.000 3.768 266 E HN 0.515 nan 8.360 nan 0.000 0.959 267 F N 0.165 120.037 119.950 -0.130 0.000 2.712 267 F HA 0.474 5.002 4.527 0.001 0.000 0.297 267 F C 1.466 176.769 175.800 -0.827 0.000 1.114 267 F CA 0.513 58.303 58.000 -0.350 0.000 1.305 267 F CB 1.901 40.804 39.000 -0.162 0.000 1.086 267 F HN 0.295 nan 8.300 nan 0.000 0.599 268 G N 1.272 109.786 108.800 -0.476 0.000 2.131 268 G HA2 -0.290 3.671 3.960 0.002 0.000 0.223 268 G HA3 -0.290 3.671 3.960 0.002 0.000 0.223 268 G C 0.043 174.926 174.900 -0.029 0.000 0.990 268 G CA 0.036 44.935 45.100 -0.336 0.000 0.671 268 G HN 0.398 nan 8.290 nan 0.000 0.521 269 E N 0.615 120.820 120.200 0.008 0.000 2.376 269 E HA 0.312 4.663 4.350 0.002 0.000 0.266 269 E C 0.881 177.468 176.600 -0.022 0.000 1.009 269 E CA -0.730 55.668 56.400 -0.004 0.000 0.902 269 E CB 0.372 30.060 29.700 -0.021 0.000 0.972 269 E HN 0.379 nan 8.360 nan 0.000 0.439 270 R N 4.891 125.302 120.500 -0.149 0.000 2.449 270 R HA 0.038 4.379 4.340 0.002 0.000 0.296 270 R C 0.865 176.992 176.300 -0.287 0.000 1.047 270 R CA 0.184 55.987 56.100 -0.495 0.000 1.018 270 R CB 0.176 30.134 30.300 -0.571 0.000 0.962 270 R HN 0.772 nan 8.270 nan 0.000 0.428 271 I N 0.806 121.213 120.570 -0.273 0.000 4.070 271 I HA 0.459 4.630 4.170 0.002 0.000 0.328 271 I C 0.548 176.574 176.117 -0.152 0.000 1.298 271 I CA 0.119 61.328 61.300 -0.152 0.000 1.173 271 I CB 0.908 38.863 38.000 -0.076 0.000 1.051 271 I HN 0.674 nan 8.210 nan 0.000 0.409 272 G N 0.617 109.286 108.800 -0.219 0.000 2.321 272 G HA2 0.523 4.484 3.960 0.002 0.000 0.296 272 G HA3 0.523 4.484 3.960 0.002 0.000 0.296 272 G C -1.420 173.360 174.900 -0.201 0.000 1.287 272 G CA 0.020 45.018 45.100 -0.171 0.000 0.846 272 G HN 0.473 nan 8.290 nan 0.000 0.508 273 S N -1.615 113.989 115.700 -0.160 0.000 2.656 273 S HA 0.810 5.281 4.470 0.002 0.000 0.273 273 S C -1.489 172.972 174.600 -0.231 0.000 1.168 273 S CA -0.909 57.186 58.200 -0.175 0.000 0.817 273 S CB 1.647 64.770 63.200 -0.127 0.000 1.146 273 S HN 0.982 nan 8.310 nan 0.000 0.475 274 L N 2.068 123.068 121.223 -0.371 0.000 2.381 274 L HA 0.815 5.156 4.340 0.002 0.000 0.274 274 L C -0.461 176.045 176.870 -0.606 0.000 0.988 274 L CA -0.445 53.985 54.840 -0.683 0.000 0.824 274 L CB 1.982 43.209 42.059 -1.387 0.000 1.263 274 L HN 1.045 nan 8.230 nan 0.000 0.410 275 S N 1.142 116.658 115.700 -0.308 0.000 2.596 275 S HA 0.811 5.282 4.470 0.002 0.000 0.270 275 S C -0.381 174.294 174.600 0.126 0.000 1.155 275 S CA -0.898 57.253 58.200 -0.082 0.000 0.827 275 S CB 2.143 65.248 63.200 -0.159 0.000 1.130 275 S HN 0.353 nan 8.310 nan 0.000 0.467 289 A N -0.238 122.757 122.820 0.291 0.000 1.898 289 A HA 0.205 4.527 4.320 0.002 0.000 0.214 289 A C 0.366 178.187 177.584 0.396 0.000 1.183 289 A CA 1.112 53.326 52.037 0.294 0.000 0.622 289 A CB -0.450 18.669 19.000 0.197 0.000 0.824 289 A HN 0.750 nan 8.150 nan 0.000 0.444 290 H N -1.456 117.909 119.070 0.490 0.000 2.768 290 H HA 0.242 4.799 4.556 0.002 0.000 0.371 290 H C 0.774 176.323 175.328 0.368 0.000 1.151 290 H CA 0.283 56.569 56.048 0.396 0.000 1.165 290 H CB 2.040 31.944 29.762 0.237 0.000 1.722 290 H HN 0.366 nan 8.280 nan 0.000 0.543 291 S N 1.311 117.242 115.700 0.385 0.000 2.474 291 S HA -0.044 4.427 4.470 0.002 0.000 0.235 291 S C 0.966 175.508 174.600 -0.097 0.000 0.997 291 S CA 0.703 58.986 58.200 0.138 0.000 0.949 291 S CB 0.268 63.578 63.200 0.184 0.000 0.766 291 S HN 0.372 nan 8.310 nan 0.000 0.517 292 S N -0.940 114.734 115.700 -0.043 0.000 2.851 292 S HA 0.597 5.068 4.470 0.002 0.000 0.317 292 S C -1.407 173.154 174.600 -0.064 0.000 1.144 292 S CA -1.314 56.716 58.200 -0.284 0.000 0.862 292 S CB 0.211 63.274 63.200 -0.228 0.000 1.259 292 S HN 0.560 nan 8.310 nan 0.000 0.564 293 W N 1.203 122.558 121.300 0.092 0.000 2.293 293 W HA 0.274 4.934 4.660 0.002 0.000 0.342 293 W C -0.131 176.388 176.519 0.000 0.000 1.274 293 W CA -0.785 56.574 57.345 0.022 0.000 1.290 293 W CB 0.086 29.501 29.460 -0.075 0.000 1.176 293 W HN 0.169 nan 8.180 nan 0.000 0.570 294 V N 6.186 126.239 119.914 0.232 0.000 2.372 294 V HA -0.066 4.055 4.120 0.002 0.000 0.261 294 V C 1.052 177.192 176.094 0.077 0.000 1.055 294 V CA -0.176 62.156 62.300 0.053 0.000 0.930 294 V CB 0.650 32.523 31.823 0.085 0.000 1.031 294 V HN 0.682 nan 8.190 nan 0.000 0.479 295 M N 2.212 121.848 119.600 0.058 0.000 2.334 295 M HA 0.141 4.622 4.480 0.002 0.000 0.266 295 M C 0.851 177.194 176.300 0.071 0.000 1.082 295 M CA 0.858 56.212 55.300 0.090 0.000 1.141 295 M CB -0.005 32.686 32.600 0.150 0.000 1.380 295 M HN 0.617 nan 8.290 nan 0.000 0.440 296 S N -0.444 115.276 115.700 0.033 0.000 2.547 296 S HA 0.726 5.197 4.470 0.002 0.000 0.270 296 S C -1.582 173.017 174.600 -0.001 0.000 1.150 296 S CA -0.782 57.436 58.200 0.031 0.000 0.850 296 S CB 1.348 64.573 63.200 0.043 0.000 1.118 296 S HN 0.182 nan 8.310 nan 0.000 0.461 297 L N 1.997 123.226 121.223 0.010 0.000 2.341 297 L HA 0.838 5.179 4.340 0.002 0.000 0.267 297 L C -0.437 176.440 176.870 0.012 0.000 1.009 297 L CA -0.780 54.048 54.840 -0.021 0.000 0.819 297 L CB 2.158 44.192 42.059 -0.041 0.000 1.323 297 L HN 0.614 nan 8.230 nan 0.000 0.425 298 S N 1.145 116.846 115.700 0.002 0.000 2.653 298 S HA 0.512 4.983 4.470 0.002 0.000 0.268 298 S C -0.979 173.795 174.600 0.290 0.000 1.153 298 S CA -0.533 57.766 58.200 0.165 0.000 1.036 298 S CB 0.440 63.736 63.200 0.161 0.000 1.103 298 S HN 0.340 nan 8.310 nan 0.000 0.466 299 F N 4.956 125.084 119.950 0.297 0.000 2.471 299 F HA 0.267 4.795 4.527 0.002 0.000 0.353 299 F C 1.491 177.335 175.800 0.074 0.000 1.113 299 F CA -0.105 58.017 58.000 0.204 0.000 1.262 299 F CB 0.727 39.804 39.000 0.128 0.000 1.146 299 F HN 0.675 nan 8.300 nan 0.000 0.578 300 N N 1.842 120.414 118.700 -0.213 0.000 2.263 300 N HA -0.100 4.641 4.740 0.002 0.000 0.239 300 N C 0.640 176.033 175.510 -0.194 0.000 1.317 300 N CA -0.049 52.536 53.050 -0.775 0.000 0.909 300 N CB 0.233 38.064 38.487 -1.093 0.000 1.171 300 N HN 0.702 nan 8.380 nan 0.000 0.492 301 D N -0.802 119.477 120.400 -0.201 0.000 2.117 301 D HA -0.153 4.488 4.640 0.002 0.000 0.198 301 D C 1.572 177.835 176.300 -0.062 0.000 0.982 301 D CA 1.780 55.722 54.000 -0.096 0.000 0.828 301 D CB 0.089 40.820 40.800 -0.116 0.000 0.967 301 D HN 0.695 nan 8.370 nan 0.000 0.464 302 S N -0.728 114.932 115.700 -0.066 0.000 2.453 302 S HA 0.069 4.540 4.470 0.002 0.000 0.231 302 S C 1.835 176.423 174.600 -0.019 0.000 1.005 302 S CA 1.297 59.476 58.200 -0.034 0.000 0.949 302 S CB 0.018 63.203 63.200 -0.025 0.000 0.774 302 S HN 0.404 nan 8.310 nan 0.000 0.510 303 G N 0.946 109.748 108.800 0.003 0.000 2.159 303 G HA2 -0.281 3.680 3.960 0.002 0.000 0.256 303 G HA3 -0.281 3.680 3.960 0.002 0.000 0.256 303 G C 0.528 175.513 174.900 0.141 0.000 0.977 303 G CA 0.481 45.598 45.100 0.029 0.000 0.652 303 G HN 0.593 nan 8.290 nan 0.000 0.531 304 E N -0.431 119.838 120.200 0.115 0.000 2.170 304 E HA 0.090 4.441 4.350 0.002 0.000 0.191 304 E C 0.834 177.551 176.600 0.196 0.000 0.981 304 E CA 1.139 57.618 56.400 0.132 0.000 0.830 304 E CB 0.205 29.951 29.700 0.078 0.000 0.775 304 E HN 0.462 nan 8.360 nan 0.000 0.470 305 T N 1.234 115.903 114.554 0.192 0.000 2.888 305 T HA 0.444 4.795 4.350 0.002 0.000 0.284 305 T C -0.826 174.046 174.700 0.287 0.000 1.017 305 T CA -0.573 61.678 62.100 0.252 0.000 1.022 305 T CB 1.810 70.830 68.868 0.253 0.000 1.013 305 T HN -0.072 nan 8.240 nan 0.000 0.465 306 L N 2.295 123.707 121.223 0.314 0.000 2.406 306 L HA 0.548 4.889 4.340 0.002 0.000 0.272 306 L C -1.024 176.002 176.870 0.260 0.000 0.980 306 L CA -0.603 54.320 54.840 0.139 0.000 0.831 306 L CB 1.341 43.352 42.059 -0.081 0.000 1.253 306 L HN 0.843 nan 8.230 nan 0.000 0.406 307 C N 4.388 123.786 119.300 0.164 0.000 2.307 307 C HA 0.678 5.139 4.460 0.002 0.000 0.340 307 C C 0.652 175.564 174.990 -0.130 0.000 1.275 307 C CA -0.392 58.497 59.018 -0.214 0.000 1.811 307 C CB 0.512 27.912 27.740 -0.568 0.000 2.372 307 C HN 0.871 nan 8.230 nan 0.000 0.531 308 S N 4.954 120.620 115.700 -0.056 0.000 2.442 308 S HA 0.750 5.221 4.470 0.002 0.000 0.297 308 S C -0.344 174.200 174.600 -0.094 0.000 1.131 308 S CA -0.513 57.736 58.200 0.081 0.000 1.092 308 S CB 1.499 65.019 63.200 0.533 0.000 0.998 308 S HN 1.253 nan 8.310 nan 0.000 0.478 309 A N 2.797 125.524 122.820 -0.156 0.000 2.276 309 A HA 0.791 5.112 4.320 0.002 0.000 0.316 309 A C 0.447 177.861 177.584 -0.283 0.000 1.229 309 A CA -0.494 51.428 52.037 -0.192 0.000 0.851 309 A CB 0.337 19.269 19.000 -0.113 0.000 1.165 309 A HN 1.189 nan 8.150 nan 0.000 0.513 310 G N 0.287 108.877 108.800 -0.349 0.000 2.448 310 G HA2 0.425 4.386 3.960 0.002 0.000 0.324 310 G HA3 0.425 4.386 3.960 0.002 0.000 0.324 310 G C 0.371 175.252 174.900 -0.031 0.000 1.203 310 G CA -0.528 44.332 45.100 -0.400 0.000 0.954 310 G HN 0.932 nan 8.290 nan 0.000 0.480 311 W N 2.090 123.304 121.300 -0.143 0.000 2.595 311 W HA -0.071 4.590 4.660 0.002 0.000 0.257 311 W C 1.124 177.562 176.519 -0.135 0.000 1.267 311 W CA 1.121 58.395 57.345 -0.119 0.000 1.300 311 W CB 0.447 29.895 29.460 -0.019 0.000 1.120 311 W HN 0.737 nan 8.180 nan 0.000 0.618 312 D N -0.432 119.947 120.400 -0.035 0.000 2.378 312 D HA -0.003 4.638 4.640 0.002 0.000 0.227 312 D C 1.595 177.820 176.300 -0.124 0.000 1.012 312 D CA 1.135 55.083 54.000 -0.087 0.000 0.905 312 D CB -0.946 39.885 40.800 0.051 0.000 0.895 312 D HN 0.173 nan 8.370 nan 0.000 0.532 313 G N -0.065 108.631 108.800 -0.173 0.000 2.160 313 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 313 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 313 G C -0.075 174.744 174.900 -0.136 0.000 1.022 313 G CA 0.130 45.116 45.100 -0.191 0.000 0.741 313 G HN 0.476 nan 8.290 nan 0.000 0.508 314 K N -0.438 119.932 120.400 -0.049 0.000 2.259 314 K HA 0.642 4.963 4.320 0.002 0.000 0.252 314 K C -0.099 176.488 176.600 -0.022 0.000 0.936 314 K CA -0.888 55.389 56.287 -0.016 0.000 0.810 314 K CB 1.980 34.531 32.500 0.085 0.000 1.143 314 K HN 0.100 nan 8.250 nan 0.000 0.427 315 L N 3.846 124.974 121.223 -0.159 0.000 2.283 315 L HA 0.399 4.740 4.340 0.002 0.000 0.281 315 L C -0.050 176.573 176.870 -0.412 0.000 1.033 315 L CA -0.480 54.158 54.840 -0.337 0.000 0.848 315 L CB 0.685 42.439 42.059 -0.509 0.000 1.226 315 L HN 0.372 nan 8.230 nan 0.000 0.429 316 R N 2.620 122.919 120.500 -0.335 0.000 2.368 316 R HA 0.569 4.910 4.340 0.002 0.000 0.302 316 R C -1.129 174.750 176.300 -0.702 0.000 1.002 316 R CA -0.456 55.374 56.100 -0.451 0.000 0.929 316 R CB 1.555 31.557 30.300 -0.497 0.000 1.073 316 R HN 0.251 nan 8.270 nan 0.000 0.464 317 F N 1.637 121.307 119.950 -0.466 0.000 2.443 317 F HA 0.404 4.932 4.527 0.002 0.000 0.335 317 F C -0.464 175.102 175.800 -0.390 0.000 1.104 317 F CA -0.587 57.257 58.000 -0.260 0.000 1.013 317 F CB 1.202 40.164 39.000 -0.065 0.000 1.136 317 F HN 0.341 nan 8.300 nan 0.000 0.470 318 W N 1.804 123.225 121.300 0.203 0.000 2.683 318 W HA 0.304 4.965 4.660 0.001 0.000 0.329 318 W C -0.833 175.774 176.519 0.146 0.000 1.037 318 W CA -0.853 56.569 57.345 0.129 0.000 1.232 318 W CB 1.206 30.703 29.460 0.062 0.000 1.390 318 W HN 0.318 nan 8.180 nan 0.000 0.465 319 D N 1.833 122.432 120.400 0.332 0.000 2.371 319 D HA 0.088 4.729 4.640 0.002 0.000 0.256 319 D C 0.724 177.168 176.300 0.241 0.000 1.193 319 D CA 0.243 54.388 54.000 0.243 0.000 0.881 319 D CB 1.671 42.572 40.800 0.168 0.000 1.143 319 D HN 0.196 nan 8.370 nan 0.000 0.473 320 V N 4.382 124.432 119.914 0.227 0.000 2.379 320 V HA -0.160 3.961 4.120 0.002 0.000 0.245 320 V C 2.227 178.408 176.094 0.145 0.000 1.044 320 V CA 1.287 63.714 62.300 0.212 0.000 1.036 320 V CB -0.431 31.560 31.823 0.280 0.000 0.664 320 V HN 0.476 nan 8.190 nan 0.000 0.453 321 K N 0.858 121.331 120.400 0.122 0.000 2.057 321 K HA -0.108 4.213 4.320 0.002 0.000 0.206 321 K C 2.179 178.822 176.600 0.071 0.000 1.050 321 K CA 1.896 58.233 56.287 0.084 0.000 0.935 321 K CB -0.810 31.732 32.500 0.070 0.000 0.715 321 K HN 0.684 nan 8.250 nan 0.000 0.439 322 T N -2.199 112.404 114.554 0.082 0.000 3.081 322 T HA 0.138 4.489 4.350 0.002 0.000 0.250 322 T C 0.237 174.985 174.700 0.081 0.000 1.100 322 T CA -0.095 62.047 62.100 0.071 0.000 1.038 322 T CB -0.214 68.696 68.868 0.070 0.000 0.962 322 T HN 0.207 nan 8.240 nan 0.000 0.516 323 K N 0.615 121.077 120.400 0.103 0.000 3.069 323 K HA -0.196 4.125 4.320 0.002 0.000 0.267 323 K C -0.157 176.557 176.600 0.190 0.000 1.082 323 K CA 0.876 57.223 56.287 0.100 0.000 0.782 323 K CB -1.604 30.907 32.500 0.018 0.000 1.230 323 K HN 0.740 nan 8.250 nan 0.000 0.488 324 E N 1.291 121.639 120.200 0.246 0.000 2.171 324 E HA 0.230 4.581 4.350 0.002 0.000 0.271 324 E C -0.423 176.363 176.600 0.310 0.000 0.916 324 E CA -0.958 55.597 56.400 0.258 0.000 0.774 324 E CB 1.101 30.882 29.700 0.135 0.000 1.128 324 E HN 0.160 nan 8.360 nan 0.000 0.403 325 R N 4.892 125.531 120.500 0.232 0.000 2.522 325 R HA 0.052 4.393 4.340 0.002 0.000 0.284 325 R C 0.776 177.012 176.300 -0.107 0.000 1.032 325 R CA 0.294 56.260 56.100 -0.224 0.000 1.049 325 R CB 0.400 30.376 30.300 -0.540 0.000 0.956 325 R HN 0.814 nan 8.270 nan 0.000 0.422 326 I N 1.227 121.740 120.570 -0.096 0.000 3.194 326 I HA 0.166 4.337 4.170 0.002 0.000 0.271 326 I C -0.416 175.684 176.117 -0.028 0.000 1.150 326 I CA 0.446 61.739 61.300 -0.013 0.000 1.440 326 I CB 0.817 38.854 38.000 0.062 0.000 1.276 326 I HN 0.494 nan 8.210 nan 0.000 0.457 327 T N 0.233 114.779 114.554 -0.013 0.000 2.840 327 T HA 0.424 4.775 4.350 0.002 0.000 0.317 327 T C -1.026 173.714 174.700 0.066 0.000 1.401 327 T CA -0.429 61.680 62.100 0.016 0.000 1.028 327 T CB 2.119 71.005 68.868 0.030 0.000 1.317 327 T HN 0.093 nan 8.240 nan 0.000 0.495 328 T N 1.971 116.544 114.554 0.032 0.000 2.886 328 T HA 0.625 4.976 4.350 0.002 0.000 0.292 328 T C -0.993 173.722 174.700 0.024 0.000 1.012 328 T CA -0.615 61.490 62.100 0.007 0.000 0.982 328 T CB 0.884 69.700 68.868 -0.087 0.000 1.018 328 T HN 0.356 nan 8.240 nan 0.000 0.451 329 L N 3.687 124.911 121.223 0.002 0.000 2.305 329 L HA 0.475 4.816 4.340 0.002 0.000 0.284 329 L C -0.172 176.611 176.870 -0.145 0.000 1.013 329 L CA -0.964 53.829 54.840 -0.079 0.000 0.819 329 L CB 1.084 43.025 42.059 -0.197 0.000 1.227 329 L HN 0.524 nan 8.230 nan 0.000 0.417 330 N N 4.319 122.929 118.700 -0.150 0.000 2.419 330 N HA 0.324 5.065 4.740 0.002 0.000 0.264 330 N C -0.497 174.712 175.510 -0.502 0.000 1.031 330 N CA -0.470 52.414 53.050 -0.276 0.000 0.951 330 N CB 1.847 40.208 38.487 -0.210 0.000 1.101 330 N HN 0.440 nan 8.380 nan 0.000 0.488 331 M N 2.967 122.306 119.600 -0.435 0.000 2.180 331 M HA 0.169 4.650 4.480 0.002 0.000 0.358 331 M C -0.463 175.542 176.300 -0.491 0.000 1.233 331 M CA 0.047 55.135 55.300 -0.353 0.000 1.114 331 M CB 0.345 32.833 32.600 -0.187 0.000 1.594 331 M HN 0.375 nan 8.290 nan 0.000 0.467 332 H N 2.279 121.347 119.070 -0.004 0.000 2.637 332 H HA 0.269 4.826 4.556 0.002 0.000 0.363 332 H C 0.826 176.145 175.328 -0.014 0.000 1.131 332 H CA -0.909 55.129 56.048 -0.017 0.000 1.183 332 H CB 1.188 30.947 29.762 -0.006 0.000 1.637 332 H HN 1.012 nan 8.280 nan 0.000 0.531 333 C N 0.271 119.629 119.300 0.097 0.000 2.411 333 C HA -0.114 4.347 4.460 0.002 0.000 0.279 333 C C 1.664 176.684 174.990 0.050 0.000 1.288 333 C CA 0.894 59.938 59.018 0.044 0.000 1.764 333 C CB -0.642 27.109 27.740 0.018 0.000 1.974 333 C HN 0.848 nan 8.230 nan 0.000 0.498 334 D N 0.360 120.799 120.400 0.065 0.000 2.363 334 D HA -0.075 4.566 4.640 0.002 0.000 0.226 334 D C 0.654 176.990 176.300 0.059 0.000 1.020 334 D CA 0.504 54.530 54.000 0.043 0.000 0.892 334 D CB -0.622 40.186 40.800 0.013 0.000 0.900 334 D HN 0.408 nan 8.370 nan 0.000 0.531 335 D N 0.666 121.121 120.400 0.091 0.000 2.310 335 D HA -0.017 4.624 4.640 0.002 0.000 0.212 335 D C 0.830 177.158 176.300 0.047 0.000 0.965 335 D CA 0.237 54.289 54.000 0.087 0.000 0.879 335 D CB 0.183 41.047 40.800 0.108 0.000 0.921 335 D HN 0.292 nan 8.370 nan 0.000 0.510 336 I N 1.934 122.524 120.570 0.033 0.000 2.587 336 I HA -0.047 4.124 4.170 0.002 0.000 0.284 336 I C 1.654 177.782 176.117 0.018 0.000 1.134 336 I CA 0.032 61.343 61.300 0.018 0.000 1.410 336 I CB 0.379 38.388 38.000 0.016 0.000 1.392 336 I HN -0.008 nan 8.210 nan 0.000 0.545 337 E N 5.609 125.817 120.200 0.014 0.000 2.085 337 E HA -0.128 4.223 4.350 0.002 0.000 0.194 337 E C 0.384 176.991 176.600 0.013 0.000 0.994 337 E CA 1.163 57.571 56.400 0.013 0.000 0.801 337 E CB 0.114 29.819 29.700 0.009 0.000 0.743 337 E HN 0.526 nan 8.360 nan 0.000 0.453 338 I N 2.369 122.947 120.570 0.014 0.000 2.308 338 I HA -0.012 4.159 4.170 0.002 0.000 0.293 338 I C 1.262 177.386 176.117 0.013 0.000 1.078 338 I CA 0.018 61.326 61.300 0.013 0.000 1.292 338 I CB 0.712 38.722 38.000 0.016 0.000 1.423 338 I HN 0.019 nan 8.210 nan 0.000 0.493 339 E N 4.315 124.521 120.200 0.010 0.000 2.204 339 E HA -0.204 4.147 4.350 0.002 0.000 0.195 339 E C 1.292 177.897 176.600 0.009 0.000 0.990 339 E CA 0.948 57.353 56.400 0.009 0.000 0.821 339 E CB 0.131 29.835 29.700 0.006 0.000 0.750 339 E HN 0.610 nan 8.360 nan 0.000 0.477 340 E N 1.375 121.580 120.200 0.008 0.000 2.153 340 E HA -0.175 4.176 4.350 0.002 0.000 0.194 340 E C 0.801 177.407 176.600 0.010 0.000 0.988 340 E CA 1.264 57.669 56.400 0.007 0.000 0.811 340 E CB -0.307 29.396 29.700 0.006 0.000 0.746 340 E HN 0.504 nan 8.360 nan 0.000 0.466 341 D N -0.152 120.256 120.400 0.014 0.000 2.643 341 D HA 0.179 4.820 4.640 0.002 0.000 0.244 341 D C 0.101 176.412 176.300 0.018 0.000 1.257 341 D CA -0.330 53.681 54.000 0.017 0.000 0.831 341 D CB -0.472 40.342 40.800 0.023 0.000 1.043 341 D HN 0.007 nan 8.370 nan 0.000 0.488 342 I N 0.653 121.232 120.570 0.015 0.000 2.533 342 I HA 0.038 4.209 4.170 0.002 0.000 0.284 342 I C -0.200 175.925 176.117 0.014 0.000 1.109 342 I CA -0.520 60.789 61.300 0.015 0.000 1.412 342 I CB 0.977 38.985 38.000 0.013 0.000 1.396 342 I HN 0.099 nan 8.210 nan 0.000 0.543 343 L N 7.803 129.035 121.223 0.015 0.000 2.321 343 L HA 0.412 4.753 4.340 0.002 0.000 0.272 343 L C 0.919 177.795 176.870 0.009 0.000 1.050 343 L CA 0.247 55.096 54.840 0.015 0.000 0.893 343 L CB 0.909 42.981 42.059 0.021 0.000 1.272 343 L HN 0.700 nan 8.230 nan 0.000 0.435 344 A N 3.580 126.405 122.820 0.008 0.000 2.067 344 A HA 0.303 4.624 4.320 0.002 0.000 0.217 344 A C 0.524 178.109 177.584 0.001 0.000 1.156 344 A CA 0.650 52.689 52.037 0.003 0.000 0.683 344 A CB 0.098 19.098 19.000 0.001 0.000 0.808 344 A HN 0.392 nan 8.150 nan 0.000 0.455 345 V N 1.103 121.023 119.914 0.009 0.000 2.841 345 V HA 0.337 4.458 4.120 0.002 0.000 0.310 345 V C -0.737 175.374 176.094 0.029 0.000 1.090 345 V CA -0.789 61.520 62.300 0.015 0.000 0.930 345 V CB 2.118 33.951 31.823 0.017 0.000 1.014 345 V HN 0.560 nan 8.190 nan 0.000 0.425 346 D N 1.939 122.366 120.400 0.046 0.000 2.453 346 D HA 0.173 4.814 4.640 0.002 0.000 0.282 346 D C 0.830 177.192 176.300 0.103 0.000 1.222 346 D CA -0.280 53.768 54.000 0.080 0.000 1.079 346 D CB 0.638 41.495 40.800 0.095 0.000 1.128 346 D HN 0.549 nan 8.370 nan 0.000 0.568 347 E N -1.655 118.644 120.200 0.165 0.000 2.204 347 E HA -0.124 4.227 4.350 0.002 0.000 0.194 347 E C 0.944 177.512 176.600 -0.052 0.000 0.989 347 E CA 1.091 57.530 56.400 0.064 0.000 0.824 347 E CB -0.255 29.472 29.700 0.045 0.000 0.756 347 E HN 0.469 nan 8.360 nan 0.000 0.477 348 H N -1.451 117.637 119.070 0.029 0.000 2.520 348 H HA 0.344 4.901 4.556 0.002 0.000 0.284 348 H C 1.076 176.414 175.328 0.017 0.000 1.037 348 H CA 0.333 56.396 56.048 0.025 0.000 1.168 348 H CB 1.013 30.793 29.762 0.031 0.000 1.497 348 H HN 0.260 nan 8.280 nan 0.000 0.547 349 G N 0.177 109.042 108.800 0.107 0.000 2.195 349 G HA2 -0.270 3.691 3.960 0.002 0.000 0.246 349 G HA3 -0.270 3.691 3.960 0.002 0.000 0.246 349 G C -0.251 174.680 174.900 0.051 0.000 0.984 349 G CA 0.051 45.188 45.100 0.062 0.000 0.633 349 G HN 0.369 nan 8.290 nan 0.000 0.525 350 D N 0.966 121.404 120.400 0.064 0.000 2.382 350 D HA 0.427 5.068 4.640 0.002 0.000 0.245 350 D C 0.722 177.026 176.300 0.007 0.000 1.120 350 D CA 0.612 54.628 54.000 0.026 0.000 0.890 350 D CB 1.516 42.325 40.800 0.014 0.000 1.201 350 D HN 0.221 nan 8.370 nan 0.000 0.433 351 S N 1.280 116.974 115.700 -0.011 0.000 2.549 351 S HA 0.070 4.541 4.470 0.002 0.000 0.283 351 S C 0.756 175.331 174.600 -0.042 0.000 1.320 351 S CA -0.443 57.744 58.200 -0.021 0.000 1.058 351 S CB 0.133 63.318 63.200 -0.024 0.000 0.882 351 S HN 0.356 nan 8.310 nan 0.000 0.498 352 L N 4.824 126.025 121.223 -0.037 0.000 2.928 352 L HA 0.293 4.634 4.340 0.002 0.000 0.246 352 L C 1.989 178.833 176.870 -0.043 0.000 1.239 352 L CA -0.095 54.709 54.840 -0.060 0.000 1.035 352 L CB -0.559 41.473 42.059 -0.045 0.000 1.360 352 L HN 0.876 nan 8.230 nan 0.000 0.529 353 A N 0.446 123.250 122.820 -0.026 0.000 1.948 353 A HA -0.155 4.166 4.320 0.002 0.000 0.220 353 A C 1.042 178.666 177.584 0.066 0.000 1.177 353 A CA 1.393 53.438 52.037 0.013 0.000 0.636 353 A CB -0.128 18.871 19.000 -0.001 0.000 0.815 353 A HN 0.534 nan 8.150 nan 0.000 0.449 354 E N 0.081 120.274 120.200 -0.012 0.000 3.108 354 E HA 0.267 4.618 4.350 0.002 0.000 0.228 354 E C -2.864 173.627 176.600 -0.181 0.000 1.176 354 E CA -2.104 54.263 56.400 -0.055 0.000 0.881 354 E CB 1.059 30.732 29.700 -0.044 0.000 1.354 354 E HN 0.287 nan 8.360 nan 0.000 0.400 355 P HA 0.076 nan 4.420 nan 0.000 0.276 355 P C 0.496 177.568 177.300 -0.379 0.000 1.235 355 P CA -0.147 62.786 63.100 -0.279 0.000 0.772 355 P CB 0.927 32.518 31.700 -0.182 0.000 0.871 356 G N 2.205 110.617 108.800 -0.647 0.000 2.554 356 G HA2 0.308 4.269 3.960 0.002 0.000 0.238 356 G HA3 0.308 4.269 3.960 0.002 0.000 0.238 356 G C -0.533 174.114 174.900 -0.421 0.000 1.259 356 G CA -0.353 44.336 45.100 -0.684 0.000 0.843 356 G HN 0.375 nan 8.290 nan 0.000 0.582 357 V N 2.589 122.384 119.914 -0.197 0.000 2.347 357 V HA 0.220 4.341 4.120 0.002 0.000 0.280 357 V C 0.484 176.584 176.094 0.010 0.000 1.021 357 V CA -0.450 61.784 62.300 -0.110 0.000 0.847 357 V CB 0.939 32.702 31.823 -0.099 0.000 0.990 357 V HN 0.668 nan 8.190 nan 0.000 0.444 358 F N 1.349 121.382 119.950 0.139 0.000 2.146 358 F HA 0.079 4.607 4.527 0.002 0.000 0.298 358 F C 1.168 177.009 175.800 0.069 0.000 1.096 358 F CA 1.273 59.365 58.000 0.154 0.000 1.275 358 F CB 0.222 39.294 39.000 0.121 0.000 1.008 358 F HN 0.504 nan 8.300 nan 0.000 0.480 359 D N -1.673 118.849 120.400 0.203 0.000 2.655 359 D HA 0.450 5.091 4.640 0.002 0.000 0.229 359 D C -1.519 174.787 176.300 0.009 0.000 1.229 359 D CA -0.278 53.779 54.000 0.093 0.000 0.807 359 D CB 2.442 43.295 40.800 0.088 0.000 1.514 359 D HN -0.195 nan 8.370 nan 0.000 0.444 360 V N 1.710 121.611 119.914 -0.022 0.000 2.971 360 V HA 0.712 4.833 4.120 0.002 0.000 0.309 360 V C -1.725 174.342 176.094 -0.044 0.000 1.130 360 V CA -0.519 61.729 62.300 -0.087 0.000 0.964 360 V CB 2.097 33.808 31.823 -0.188 0.000 1.029 360 V HN 0.597 nan 8.190 nan 0.000 0.427 361 K N 4.633 125.003 120.400 -0.050 0.000 2.553 361 K HA 0.499 4.820 4.320 0.002 0.000 0.250 361 K C -1.604 175.025 176.600 0.048 0.000 0.953 361 K CA -0.537 55.785 56.287 0.058 0.000 0.800 361 K CB 1.563 34.154 32.500 0.151 0.000 1.243 361 K HN 0.578 nan 8.250 nan 0.000 0.435 362 F N 3.687 123.714 119.950 0.129 0.000 2.484 362 F HA 0.181 4.710 4.527 0.002 0.000 0.360 362 F C 0.145 176.013 175.800 0.114 0.000 1.101 362 F CA -0.250 57.829 58.000 0.130 0.000 1.251 362 F CB 0.546 39.617 39.000 0.118 0.000 1.132 362 F HN 0.269 nan 8.300 nan 0.000 0.570 363 L N 4.292 125.704 121.223 0.316 0.000 2.331 363 L HA 0.352 4.693 4.340 0.002 0.000 0.275 363 L C 0.001 176.696 176.870 -0.292 0.000 1.022 363 L CA -0.748 54.157 54.840 0.108 0.000 0.812 363 L CB 1.387 43.702 42.059 0.427 0.000 1.257 363 L HN 0.464 nan 8.230 nan 0.000 0.435 364 K N 1.662 121.344 120.400 -1.197 0.000 2.336 364 K HA 0.054 4.375 4.320 0.002 0.000 0.262 364 K C 0.947 177.243 176.600 -0.507 0.000 0.992 364 K CA -0.238 55.470 56.287 -0.964 0.000 0.927 364 K CB 0.526 32.196 32.500 -1.384 0.000 0.956 364 K HN 0.441 nan 8.250 nan 0.000 0.495 365 K N 0.810 121.058 120.400 -0.252 0.000 2.008 365 K HA -0.284 4.037 4.320 0.002 0.000 0.231 365 K C 1.629 178.224 176.600 -0.008 0.000 1.031 365 K CA 2.288 58.526 56.287 -0.083 0.000 0.995 365 K CB -0.499 31.968 32.500 -0.054 0.000 0.747 365 K HN 0.876 nan 8.250 nan 0.000 0.447 366 G N -1.444 107.375 108.800 0.032 0.000 3.233 366 G HA2 -0.060 3.901 3.960 0.002 0.000 0.227 366 G HA3 -0.060 3.901 3.960 0.002 0.000 0.227 366 G C 0.558 175.638 174.900 0.299 0.000 1.175 366 G CA -0.285 44.903 45.100 0.147 0.000 0.781 366 G HN 0.272 nan 8.290 nan 0.000 0.542 367 W N 0.995 122.332 121.300 0.062 0.000 2.408 367 W HA 0.236 4.896 4.660 0.002 0.000 0.311 367 W C 1.494 178.043 176.519 0.050 0.000 1.190 367 W CA -0.115 57.264 57.345 0.056 0.000 1.321 367 W CB -0.337 29.170 29.460 0.079 0.000 1.143 367 W HN -0.024 nan 8.180 nan 0.000 0.501 368 R N 1.096 121.779 120.500 0.304 0.000 2.583 368 R HA 0.214 4.555 4.340 0.002 0.000 0.268 368 R C 0.820 177.185 176.300 0.108 0.000 1.101 368 R CA 0.087 56.285 56.100 0.163 0.000 1.180 368 R CB 0.680 31.076 30.300 0.160 0.000 1.128 368 R HN -0.022 nan 8.270 nan 0.000 0.568 377 E N 2.048 122.309 120.200 0.102 0.000 2.415 377 E HA 0.193 4.544 4.350 0.002 0.000 0.263 377 E C -0.461 176.324 176.600 0.307 0.000 0.995 377 E CA 0.504 57.003 56.400 0.165 0.000 0.915 377 E CB 0.970 30.770 29.700 0.168 0.000 0.951 377 E HN 0.162 nan 8.360 nan 0.000 0.449 378 S N 2.010 117.893 115.700 0.305 0.000 2.738 378 S HA 0.631 5.102 4.470 0.002 0.000 0.284 378 S C -0.774 174.064 174.600 0.395 0.000 1.146 378 S CA -0.670 57.745 58.200 0.358 0.000 0.997 378 S CB 0.873 64.269 63.200 0.326 0.000 1.081 378 S HN 0.364 nan 8.310 nan 0.000 0.553 379 L N 0.323 121.747 121.223 0.334 0.000 2.518 379 L HA 0.695 5.036 4.340 0.002 0.000 0.257 379 L C -1.651 175.332 176.870 0.188 0.000 0.980 379 L CA -0.245 54.682 54.840 0.145 0.000 0.837 379 L CB 1.893 43.941 42.059 -0.019 0.000 1.410 379 L HN 0.803 nan 8.230 nan 0.000 0.410 380 C N 3.135 122.447 119.300 0.020 0.000 2.782 380 C HA 0.902 5.363 4.460 0.002 0.000 0.328 380 C C -0.685 174.201 174.990 -0.172 0.000 1.145 380 C CA -0.639 58.269 59.018 -0.184 0.000 1.358 380 C CB 0.101 27.615 27.740 -0.376 0.000 1.841 380 C HN 1.162 nan 8.230 nan 0.000 0.477 381 C N 4.875 124.057 119.300 -0.197 0.000 2.994 381 C HA 0.953 5.414 4.460 0.002 0.000 0.304 381 C C -0.546 174.345 174.990 -0.165 0.000 1.273 381 C CA -0.333 58.607 59.018 -0.130 0.000 1.537 381 C CB 0.799 28.496 27.740 -0.071 0.000 2.001 381 C HN 1.407 nan 8.230 nan 0.000 0.471 382 V N -0.271 119.600 119.914 -0.071 0.000 2.656 382 V HA 0.881 5.002 4.120 0.002 0.000 0.307 382 V C -0.155 175.980 176.094 0.068 0.000 1.051 382 V CA -0.232 62.054 62.300 -0.025 0.000 0.893 382 V CB 0.381 32.213 31.823 0.016 0.000 0.999 382 V HN 1.234 nan 8.190 nan 0.000 0.426 383 C N 3.627 122.955 119.300 0.047 0.000 2.913 383 C HA 0.579 5.040 4.460 0.002 0.000 0.322 383 C C 1.299 176.300 174.990 0.018 0.000 1.292 383 C CA -0.545 58.462 59.018 -0.018 0.000 1.649 383 C CB 1.619 29.308 27.740 -0.086 0.000 2.139 383 C HN 1.024 nan 8.230 nan 0.000 0.475 384 L N 2.360 123.485 121.223 -0.163 0.000 2.261 384 L HA -0.094 4.247 4.340 0.002 0.000 0.216 384 L C 1.930 178.796 176.870 -0.006 0.000 1.114 384 L CA 2.102 56.883 54.840 -0.099 0.000 0.777 384 L CB -0.606 41.231 42.059 -0.369 0.000 0.910 384 L HN 0.867 nan 8.230 nan 0.000 0.440 385 D N -0.467 119.912 120.400 -0.034 0.000 2.332 385 D HA -0.132 4.509 4.640 0.002 0.000 0.244 385 D C 0.233 176.551 176.300 0.031 0.000 1.136 385 D CA -0.155 53.843 54.000 -0.004 0.000 0.884 385 D CB -0.452 40.335 40.800 -0.021 0.000 0.906 385 D HN 0.416 nan 8.370 nan 0.000 0.520 386 R N -0.334 120.203 120.500 0.062 0.000 3.333 386 R HA -0.154 4.187 4.340 0.002 0.000 0.256 386 R C -0.369 175.972 176.300 0.067 0.000 1.010 386 R CA 0.927 57.078 56.100 0.084 0.000 0.680 386 R CB -2.784 27.571 30.300 0.091 0.000 1.102 386 R HN 0.533 nan 8.270 nan 0.000 0.440 387 S N -0.334 115.383 115.700 0.029 0.000 2.600 387 S HA 0.812 5.283 4.470 0.002 0.000 0.300 387 S C -0.117 174.426 174.600 -0.095 0.000 1.087 387 S CA -1.073 57.113 58.200 -0.023 0.000 0.965 387 S CB 2.997 66.177 63.200 -0.034 0.000 1.089 387 S HN 0.337 nan 8.310 nan 0.000 0.496 388 I N 1.137 121.569 120.570 -0.230 0.000 2.509 388 I HA 0.665 4.836 4.170 0.002 0.000 0.293 388 I C -1.268 174.468 176.117 -0.635 0.000 1.020 388 I CA -0.953 60.049 61.300 -0.496 0.000 1.088 388 I CB 1.505 39.065 38.000 -0.733 0.000 1.267 388 I HN 0.821 nan 8.210 nan 0.000 0.430 389 R N 7.169 127.248 120.500 -0.702 0.000 2.538 389 R HA 0.443 4.784 4.340 0.002 0.000 0.292 389 R C -1.672 174.218 176.300 -0.682 0.000 1.008 389 R CA -0.562 55.209 56.100 -0.548 0.000 0.896 389 R CB 1.710 31.850 30.300 -0.266 0.000 1.187 389 R HN 0.530 nan 8.270 nan 0.000 0.440 390 W N 3.361 124.396 121.300 -0.442 0.000 2.512 390 W HA 0.468 5.129 4.660 0.002 0.000 0.335 390 W C -0.529 175.663 176.519 -0.544 0.000 1.088 390 W CA -0.504 56.671 57.345 -0.284 0.000 1.236 390 W CB 1.240 30.620 29.460 -0.132 0.000 1.307 390 W HN 0.381 nan 8.180 nan 0.000 0.567 391 F N 1.443 121.543 119.950 0.249 0.000 2.599 391 F HA 0.505 5.033 4.527 0.002 0.000 0.311 391 F C 0.718 176.670 175.800 0.254 0.000 1.076 391 F CA -1.078 57.047 58.000 0.208 0.000 0.937 391 F CB 1.197 40.292 39.000 0.158 0.000 1.282 391 F HN 0.235 nan 8.300 nan 0.000 0.460 392 R N 0.000 120.760 120.500 0.434 0.000 2.786 392 R HA 0.000 4.341 4.340 0.002 0.000 0.208 392 R CA 0.000 56.285 56.100 0.308 0.000 0.921 392 R CB 0.000 30.543 30.300 0.406 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535