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 2a6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSATG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.785 176.300 -0.859 0.000 1.140 1 M CA 0.000 54.880 55.300 -0.700 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 F N 2.398 122.309 119.950 -0.066 0.000 2.790 2 F HA 0.579 5.104 4.527 -0.002 0.000 0.371 2 F C 0.601 176.368 175.800 -0.054 0.000 1.293 2 F CA 0.025 57.980 58.000 -0.076 0.000 1.205 2 F CB 0.609 39.545 39.000 -0.106 0.000 1.047 2 F HN 0.806 nan 8.300 nan 0.000 0.510 3 T N -3.013 111.573 114.554 0.053 0.000 2.804 3 T HA 0.852 5.201 4.350 -0.002 0.000 0.290 3 T C 0.405 175.129 174.700 0.039 0.000 1.099 3 T CA -0.319 61.825 62.100 0.073 0.000 1.011 3 T CB 1.710 70.619 68.868 0.069 0.000 1.291 3 T HN 0.860 nan 8.240 nan 0.000 0.523 4 G N 0.839 109.674 108.800 0.058 0.000 2.562 4 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.250 4 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.250 4 G C 0.051 174.966 174.900 0.025 0.000 1.269 4 G CA -0.026 45.094 45.100 0.034 0.000 0.919 4 G HN 1.736 nan 8.290 nan 0.000 0.574 5 S N 0.033 115.739 115.700 0.010 0.000 2.411 5 S HA 0.622 5.091 4.470 -0.002 0.000 0.294 5 S C 0.292 174.878 174.600 -0.022 0.000 1.115 5 S CA -0.594 57.609 58.200 0.005 0.000 1.071 5 S CB -0.367 62.844 63.200 0.019 0.000 0.967 5 S HN 0.629 nan 8.310 nan 0.000 0.488 6 I N 5.062 125.611 120.570 -0.035 0.000 2.378 6 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 6 I C -0.021 176.043 176.117 -0.088 0.000 0.992 6 I CA -0.925 60.334 61.300 -0.067 0.000 1.154 6 I CB 1.854 39.823 38.000 -0.051 0.000 1.315 6 I HN 0.313 nan 8.210 nan 0.000 0.448 7 V N 6.629 126.450 119.914 -0.156 0.000 2.498 7 V HA 0.497 4.616 4.120 -0.002 0.000 0.279 7 V C 0.585 176.592 176.094 -0.144 0.000 1.048 7 V CA -0.314 61.882 62.300 -0.174 0.000 0.967 7 V CB 1.433 33.011 31.823 -0.408 0.000 0.988 7 V HN 0.843 nan 8.190 nan 0.000 0.473 8 A N 7.998 130.767 122.820 -0.086 0.000 2.807 8 A HA 0.424 4.742 4.320 -0.002 0.000 0.307 8 A C 0.040 177.592 177.584 -0.053 0.000 1.532 8 A CA -0.225 51.768 52.037 -0.073 0.000 1.215 8 A CB -0.445 18.523 19.000 -0.052 0.000 1.127 8 A HN 0.908 nan 8.150 nan 0.000 0.543 9 I N 3.498 124.024 120.570 -0.073 0.000 2.575 9 I HA 0.205 4.373 4.170 -0.002 0.000 0.285 9 I C 0.714 176.820 176.117 -0.018 0.000 1.085 9 I CA -0.374 60.902 61.300 -0.039 0.000 1.403 9 I CB 1.254 39.220 38.000 -0.057 0.000 1.409 9 I HN 0.554 nan 8.210 nan 0.000 0.557 10 V N 3.799 123.717 119.914 0.006 0.000 3.139 10 V HA 0.150 4.268 4.120 -0.002 0.000 0.307 10 V C 0.252 176.341 176.094 -0.008 0.000 1.095 10 V CA -0.234 62.064 62.300 -0.004 0.000 1.160 10 V CB 0.696 32.518 31.823 -0.002 0.000 1.003 10 V HN 0.778 nan 8.190 nan 0.000 0.489 11 T N 6.011 120.555 114.554 -0.017 0.000 2.910 11 T HA 0.398 4.747 4.350 -0.002 0.000 0.323 11 T C -2.419 172.276 174.700 -0.009 0.000 1.091 11 T CA -0.709 61.382 62.100 -0.015 0.000 0.960 11 T CB 0.641 69.494 68.868 -0.025 0.000 1.024 11 T HN 0.813 nan 8.240 nan 0.000 0.509 12 P HA 0.318 nan 4.420 nan 0.000 0.271 12 P C -0.660 176.637 177.300 -0.006 0.000 1.216 12 P CA -0.346 62.748 63.100 -0.010 0.000 0.776 12 P CB 0.737 32.428 31.700 -0.014 0.000 0.881 13 M N 1.675 121.271 119.600 -0.006 0.000 2.591 13 M HA 0.284 4.763 4.480 -0.002 0.000 0.306 13 M C 0.347 176.645 176.300 -0.004 0.000 1.190 13 M CA -0.839 54.460 55.300 -0.002 0.000 0.889 13 M CB 1.867 34.468 32.600 0.001 0.000 1.728 13 M HN 0.336 nan 8.290 nan 0.000 0.458 14 D N 0.125 120.525 120.400 -0.001 0.000 2.414 14 D HA 0.051 4.689 4.640 -0.002 0.000 0.251 14 D C 0.621 176.921 176.300 0.001 0.000 1.252 14 D CA -0.281 53.719 54.000 -0.001 0.000 0.999 14 D CB 0.305 41.105 40.800 -0.000 0.000 1.093 14 D HN 0.427 nan 8.370 nan 0.000 0.515 15 E N -1.239 118.962 120.200 0.002 0.000 2.265 15 E HA -0.127 4.221 4.350 -0.002 0.000 0.196 15 E C 1.507 178.110 176.600 0.005 0.000 0.996 15 E CA 1.083 57.485 56.400 0.004 0.000 0.832 15 E CB -0.411 29.292 29.700 0.004 0.000 0.756 15 E HN 0.478 nan 8.360 nan 0.000 0.491 16 K N -1.171 119.232 120.400 0.005 0.000 2.459 16 K HA 0.160 4.479 4.320 -0.002 0.000 0.193 16 K C 1.428 178.032 176.600 0.007 0.000 1.030 16 K CA 0.525 56.816 56.287 0.006 0.000 1.026 16 K CB 0.575 33.079 32.500 0.006 0.000 0.809 16 K HN 0.331 nan 8.250 nan 0.000 0.504 17 G N 1.799 110.603 108.800 0.007 0.000 2.141 17 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.242 17 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.242 17 G C -0.386 174.520 174.900 0.010 0.000 0.982 17 G CA -0.328 44.776 45.100 0.007 0.000 0.662 17 G HN 0.236 nan 8.290 nan 0.000 0.527 18 N N -0.543 118.163 118.700 0.010 0.000 2.443 18 N HA 0.505 5.244 4.740 -0.002 0.000 0.293 18 N C 0.224 175.740 175.510 0.011 0.000 1.159 18 N CA -0.376 52.682 53.050 0.013 0.000 0.904 18 N CB 2.123 40.619 38.487 0.015 0.000 1.214 18 N HN 0.232 nan 8.380 nan 0.000 0.513 19 V N 0.785 120.708 119.914 0.015 0.000 2.617 19 V HA -0.050 4.069 4.120 -0.002 0.000 0.304 19 V C 0.075 176.175 176.094 0.010 0.000 1.040 19 V CA -0.174 62.134 62.300 0.013 0.000 1.149 19 V CB 0.103 31.937 31.823 0.019 0.000 0.914 19 V HN 0.797 nan 8.190 nan 0.000 0.487 20 C N 7.954 127.257 119.300 0.005 0.000 2.223 20 C HA 0.430 4.889 4.460 -0.002 0.000 0.324 20 C C 1.613 176.605 174.990 0.003 0.000 1.196 20 C CA -0.540 58.479 59.018 0.001 0.000 1.628 20 C CB -0.237 27.500 27.740 -0.006 0.000 2.229 20 C HN 1.124 nan 8.230 nan 0.000 0.486 21 R N 3.988 124.492 120.500 0.006 0.000 2.075 21 R HA -0.069 4.269 4.340 -0.002 0.000 0.232 21 R C 2.092 178.395 176.300 0.005 0.000 1.126 21 R CA 1.869 57.974 56.100 0.009 0.000 0.963 21 R CB -0.147 30.160 30.300 0.011 0.000 0.858 21 R HN 0.870 nan 8.270 nan 0.000 0.435 22 A N 0.216 123.036 122.820 -0.000 0.000 1.883 22 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 22 A C 2.202 179.781 177.584 -0.010 0.000 1.186 22 A CA 2.008 54.042 52.037 -0.005 0.000 0.624 22 A CB -0.565 18.429 19.000 -0.010 0.000 0.822 22 A HN 0.427 nan 8.150 nan 0.000 0.444 23 S N -0.599 115.093 115.700 -0.014 0.000 2.368 23 S HA -0.113 4.355 4.470 -0.002 0.000 0.224 23 S C 1.853 176.449 174.600 -0.008 0.000 1.029 23 S CA 1.328 59.515 58.200 -0.022 0.000 0.988 23 S CB -0.427 62.756 63.200 -0.028 0.000 0.838 23 S HN 0.453 nan 8.310 nan 0.000 0.462 24 L N 2.306 123.531 121.223 0.004 0.000 2.046 24 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 24 L C 2.190 179.079 176.870 0.031 0.000 1.077 24 L CA 1.854 56.706 54.840 0.021 0.000 0.747 24 L CB -0.643 41.428 42.059 0.019 0.000 0.896 24 L HN 0.176 nan 8.230 nan 0.000 0.432 25 K N -0.404 120.009 120.400 0.021 0.000 2.032 25 K HA -0.294 4.025 4.320 -0.002 0.000 0.209 25 K C 2.335 178.952 176.600 0.028 0.000 1.048 25 K CA 2.066 58.367 56.287 0.024 0.000 0.927 25 K CB -0.186 32.322 32.500 0.014 0.000 0.712 25 K HN 0.291 nan 8.250 nan 0.000 0.441 26 K N 0.663 121.070 120.400 0.012 0.000 2.032 26 K HA -0.139 4.179 4.320 -0.002 0.000 0.209 26 K C 2.159 178.775 176.600 0.027 0.000 1.048 26 K CA 1.548 57.836 56.287 0.002 0.000 0.927 26 K CB -0.131 32.349 32.500 -0.034 0.000 0.712 26 K HN 0.149 nan 8.250 nan 0.000 0.441 27 L N 0.615 121.857 121.223 0.033 0.000 2.012 27 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 27 L C 2.438 179.439 176.870 0.218 0.000 1.073 27 L CA 1.387 56.289 54.840 0.105 0.000 0.748 27 L CB -0.470 41.664 42.059 0.126 0.000 0.891 27 L HN 0.250 nan 8.230 nan 0.000 0.431 28 I N -0.379 120.291 120.570 0.167 0.000 2.252 28 I HA -0.275 3.893 4.170 -0.002 0.000 0.245 28 I C 2.146 178.334 176.117 0.119 0.000 1.102 28 I CA 1.095 62.494 61.300 0.164 0.000 1.385 28 I CB -0.422 37.632 38.000 0.090 0.000 1.064 28 I HN 0.246 nan 8.210 nan 0.000 0.414 29 D N 0.259 120.708 120.400 0.082 0.000 2.104 29 D HA -0.258 4.380 4.640 -0.002 0.000 0.194 29 D C 1.926 178.258 176.300 0.053 0.000 0.994 29 D CA 1.428 55.461 54.000 0.054 0.000 0.830 29 D CB -0.460 40.366 40.800 0.043 0.000 0.959 29 D HN 0.371 nan 8.370 nan 0.000 0.452 30 Y N 1.345 121.592 120.300 -0.088 0.000 2.114 30 Y HA -0.288 4.260 4.550 -0.003 0.000 0.282 30 Y C 2.384 178.152 175.900 -0.220 0.000 1.165 30 Y CA 1.860 59.853 58.100 -0.177 0.000 1.148 30 Y CB -0.377 37.925 38.460 -0.262 0.000 0.972 30 Y HN 0.157 nan 8.280 nan 0.000 0.504 31 H N -1.207 117.800 119.070 -0.105 0.000 2.389 31 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 31 H C 2.553 177.787 175.328 -0.157 0.000 1.081 31 H CA 1.696 57.623 56.048 -0.201 0.000 1.345 31 H CB -0.563 29.162 29.762 -0.062 0.000 1.393 31 H HN 0.340 nan 8.280 nan 0.000 0.520 32 V N 1.233 121.154 119.914 0.011 0.000 2.287 32 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 32 V C 2.812 178.871 176.094 -0.059 0.000 1.053 32 V CA 1.698 63.988 62.300 -0.017 0.000 1.027 32 V CB -1.004 30.819 31.823 -0.001 0.000 0.646 32 V HN 0.460 nan 8.190 nan 0.000 0.447 33 A N -0.786 121.983 122.820 -0.084 0.000 1.972 33 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 33 A C 2.386 179.890 177.584 -0.134 0.000 1.169 33 A CA 2.082 54.065 52.037 -0.090 0.000 0.635 33 A CB -0.476 18.483 19.000 -0.068 0.000 0.810 33 A HN 0.513 nan 8.150 nan 0.000 0.446 34 S N -1.879 113.682 115.700 -0.233 0.000 2.496 34 S HA 0.329 4.797 4.470 -0.002 0.000 0.224 34 S C 1.409 175.925 174.600 -0.141 0.000 0.996 34 S CA 0.854 58.901 58.200 -0.256 0.000 0.927 34 S CB 0.081 62.975 63.200 -0.509 0.000 0.774 34 S HN 1.633 nan 8.310 nan 0.000 0.524 35 G N 1.841 110.582 108.800 -0.099 0.000 2.132 35 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.234 35 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.234 35 G C 0.098 174.973 174.900 -0.043 0.000 0.989 35 G CA 0.126 45.191 45.100 -0.059 0.000 0.676 35 G HN 0.434 nan 8.290 nan 0.000 0.522 36 T N 1.025 115.562 114.554 -0.030 0.000 2.934 36 T HA 0.344 4.693 4.350 -0.002 0.000 0.306 36 T C 1.670 176.349 174.700 -0.036 0.000 1.042 36 T CA 0.743 62.839 62.100 -0.006 0.000 1.145 36 T CB 1.311 70.219 68.868 0.068 0.000 0.982 36 T HN 0.241 nan 8.240 nan 0.000 0.544 37 S N 1.511 117.182 115.700 -0.048 0.000 2.414 37 S HA 0.358 4.827 4.470 -0.002 0.000 0.227 37 S C 0.865 175.410 174.600 -0.092 0.000 1.022 37 S CA 0.452 58.612 58.200 -0.065 0.000 0.958 37 S CB 0.085 63.251 63.200 -0.057 0.000 0.797 37 S HN 0.960 nan 8.310 nan 0.000 0.493 38 A N 0.077 122.839 122.820 -0.097 0.000 2.586 38 A HA 0.720 5.039 4.320 -0.002 0.000 0.290 38 A C -1.826 175.680 177.584 -0.129 0.000 1.086 38 A CA -0.730 51.241 52.037 -0.110 0.000 0.665 38 A CB 0.683 19.615 19.000 -0.114 0.000 1.279 38 A HN 0.178 nan 8.150 nan 0.000 0.423 39 I N 0.872 121.368 120.570 -0.122 0.000 2.406 39 I HA 0.419 4.588 4.170 -0.002 0.000 0.290 39 I C -0.752 175.301 176.117 -0.106 0.000 0.999 39 I CA -0.984 60.229 61.300 -0.145 0.000 1.124 39 I CB 2.011 39.932 38.000 -0.133 0.000 1.289 39 I HN 0.327 nan 8.210 nan 0.000 0.441 40 V N 5.218 125.066 119.914 -0.110 0.000 2.368 40 V HA 0.175 4.294 4.120 -0.002 0.000 0.266 40 V C 0.371 176.408 176.094 -0.096 0.000 1.045 40 V CA -0.136 62.108 62.300 -0.094 0.000 0.899 40 V CB 1.252 33.015 31.823 -0.099 0.000 1.006 40 V HN 0.763 nan 8.190 nan 0.000 0.470 41 S N 4.084 119.725 115.700 -0.098 0.000 2.457 41 S HA 0.428 4.897 4.470 -0.002 0.000 0.289 41 S C 0.297 174.825 174.600 -0.120 0.000 1.163 41 S CA -0.416 57.724 58.200 -0.100 0.000 1.078 41 S CB 0.829 63.968 63.200 -0.103 0.000 0.987 41 S HN 1.069 nan 8.310 nan 0.000 0.482 42 V N 3.851 123.678 119.914 -0.145 0.000 5.820 42 V HA -0.208 3.911 4.120 -0.002 0.000 0.300 42 V C 1.121 177.117 176.094 -0.164 0.000 0.585 42 V CA 1.009 63.159 62.300 -0.251 0.000 0.629 42 V CB -2.678 28.776 31.823 -0.616 0.000 0.291 42 V HN 0.969 nan 8.190 nan 0.000 0.887 43 G N 0.530 109.287 108.800 -0.073 0.000 2.494 43 G HA2 0.411 4.369 3.960 -0.002 0.000 0.270 43 G HA3 0.411 4.369 3.960 -0.002 0.000 0.270 43 G C 1.011 175.921 174.900 0.017 0.000 1.423 43 G CA 0.423 45.522 45.100 -0.002 0.000 1.055 43 G HN 0.450 nan 8.290 nan 0.000 0.536 44 T N 0.103 114.705 114.554 0.081 0.000 2.684 44 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 44 T C 2.532 177.256 174.700 0.040 0.000 1.036 44 T CA 2.029 64.180 62.100 0.084 0.000 1.148 44 T CB -0.526 68.443 68.868 0.168 0.000 0.863 44 T HN 0.408 nan 8.240 nan 0.000 0.436 45 T N 1.076 115.650 114.554 0.032 0.000 2.962 45 T HA 0.032 4.380 4.350 -0.002 0.000 0.270 45 T C 1.983 176.674 174.700 -0.014 0.000 1.088 45 T CA 1.076 63.181 62.100 0.008 0.000 1.127 45 T CB -0.440 68.430 68.868 0.004 0.000 0.883 45 T HN 0.530 nan 8.240 nan 0.000 0.493 46 G N 0.479 109.262 108.800 -0.028 0.000 3.181 46 G HA2 0.185 4.143 3.960 -0.002 0.000 0.219 46 G HA3 0.185 4.143 3.960 -0.002 0.000 0.219 46 G C 0.096 174.963 174.900 -0.054 0.000 1.182 46 G CA -0.286 44.785 45.100 -0.048 0.000 0.791 46 G HN 0.546 nan 8.290 nan 0.000 0.537 47 E N -0.214 119.965 120.200 -0.034 0.000 2.416 47 E HA -0.264 4.084 4.350 -0.002 0.000 0.249 47 E C 1.830 178.409 176.600 -0.035 0.000 1.124 47 E CA 0.248 56.632 56.400 -0.027 0.000 0.732 47 E CB -1.467 28.221 29.700 -0.020 0.000 1.286 47 E HN 0.625 nan 8.360 nan 0.000 0.394 48 S N -0.910 114.764 115.700 -0.043 0.000 2.387 48 S HA -0.235 4.234 4.470 -0.002 0.000 0.230 48 S C 2.136 176.765 174.600 0.049 0.000 1.035 48 S CA 1.036 59.224 58.200 -0.021 0.000 1.014 48 S CB -0.100 63.119 63.200 0.031 0.000 0.836 48 S HN 0.537 nan 8.310 nan 0.000 0.466 49 A N 1.928 124.749 122.820 0.002 0.000 1.940 49 A HA -0.042 4.276 4.320 -0.002 0.000 0.219 49 A C 2.436 180.024 177.584 0.006 0.000 1.176 49 A CA 2.032 54.057 52.037 -0.020 0.000 0.631 49 A CB -1.243 17.712 19.000 -0.075 0.000 0.814 49 A HN 0.830 nan 8.150 nan 0.000 0.446 50 T N -3.845 110.714 114.554 0.009 0.000 3.054 50 T HA 0.495 4.843 4.350 -0.002 0.000 0.255 50 T C 0.053 174.770 174.700 0.029 0.000 1.035 50 T CA -0.357 61.749 62.100 0.010 0.000 0.941 50 T CB -0.078 68.789 68.868 -0.001 0.000 1.026 50 T HN -0.011 nan 8.240 nan 0.000 0.533 51 L N 4.151 125.405 121.223 0.053 0.000 2.307 51 L HA 0.499 4.838 4.340 -0.002 0.000 0.282 51 L C 0.304 177.255 176.870 0.135 0.000 1.051 51 L CA -0.906 53.985 54.840 0.085 0.000 0.804 51 L CB 1.002 43.110 42.059 0.083 0.000 1.197 51 L HN 0.385 nan 8.230 nan 0.000 0.431 52 N N 0.825 119.592 118.700 0.112 0.000 2.347 52 N HA 0.025 4.763 4.740 -0.002 0.000 0.253 52 N C 0.853 176.506 175.510 0.238 0.000 1.274 52 N CA 0.130 53.241 53.050 0.102 0.000 0.941 52 N CB 0.117 38.627 38.487 0.038 0.000 1.200 52 N HN 0.579 nan 8.380 nan 0.000 0.514 53 H N -1.656 117.469 119.070 0.092 0.000 2.423 53 H HA -0.074 4.481 4.556 -0.002 0.000 0.297 53 H C 0.430 175.796 175.328 0.062 0.000 1.075 53 H CA 0.928 57.014 56.048 0.063 0.000 1.342 53 H CB 0.296 30.050 29.762 -0.015 0.000 1.395 53 H HN 0.588 nan 8.280 nan 0.000 0.530 54 D N 0.795 121.299 120.400 0.174 0.000 2.097 54 D HA -0.123 4.515 4.640 -0.002 0.000 0.197 54 D C 1.909 178.292 176.300 0.138 0.000 0.984 54 D CA 0.981 55.048 54.000 0.111 0.000 0.826 54 D CB -0.154 40.688 40.800 0.071 0.000 0.973 54 D HN 0.523 nan 8.370 nan 0.000 0.460 55 E N -0.172 120.116 120.200 0.147 0.000 2.085 55 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 55 E C 2.021 178.742 176.600 0.201 0.000 0.994 55 E CA 0.835 57.319 56.400 0.140 0.000 0.801 55 E CB -0.210 29.555 29.700 0.110 0.000 0.743 55 E HN 0.512 nan 8.360 nan 0.000 0.453 56 H N 0.119 119.272 119.070 0.139 0.000 2.290 56 H HA -0.134 4.420 4.556 -0.002 0.000 0.298 56 H C 2.100 177.558 175.328 0.217 0.000 1.087 56 H CA 1.474 57.623 56.048 0.169 0.000 1.291 56 H CB 0.052 29.942 29.762 0.213 0.000 1.369 56 H HN 0.185 nan 8.280 nan 0.000 0.492 57 A N 0.600 123.674 122.820 0.423 0.000 1.933 57 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 57 A C 1.999 179.759 177.584 0.293 0.000 1.175 57 A CA 1.830 54.103 52.037 0.393 0.000 0.628 57 A CB -0.414 18.636 19.000 0.084 0.000 0.814 57 A HN 0.548 nan 8.150 nan 0.000 0.444 58 D N -0.283 120.232 120.400 0.192 0.000 2.123 58 D HA -0.110 4.528 4.640 -0.002 0.000 0.196 58 D C 2.018 178.391 176.300 0.122 0.000 0.992 58 D CA 1.412 55.492 54.000 0.132 0.000 0.833 58 D CB -0.397 40.461 40.800 0.097 0.000 0.954 58 D HN 0.228 nan 8.370 nan 0.000 0.455 59 V N 0.382 120.372 119.914 0.127 0.000 2.307 59 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 59 V C 2.613 178.750 176.094 0.072 0.000 1.045 59 V CA 0.961 63.308 62.300 0.078 0.000 1.024 59 V CB -0.424 31.424 31.823 0.042 0.000 0.651 59 V HN 0.063 nan 8.190 nan 0.000 0.449 60 V N -0.473 119.510 119.914 0.115 0.000 2.287 60 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 60 V C 2.543 178.677 176.094 0.066 0.000 1.053 60 V CA 2.005 64.332 62.300 0.045 0.000 1.027 60 V CB -0.655 31.140 31.823 -0.047 0.000 0.646 60 V HN 0.403 nan 8.190 nan 0.000 0.447 61 M N -1.170 118.514 119.600 0.139 0.000 2.117 61 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 61 M C 2.147 178.488 176.300 0.068 0.000 1.065 61 M CA 1.799 57.167 55.300 0.113 0.000 1.114 61 M CB -1.200 31.477 32.600 0.129 0.000 1.361 61 M HN 0.373 nan 8.290 nan 0.000 0.408 62 M N -0.412 119.226 119.600 0.062 0.000 2.117 62 M HA -0.185 4.293 4.480 -0.002 0.000 0.262 62 M C 1.848 178.167 176.300 0.031 0.000 1.065 62 M CA 1.622 56.948 55.300 0.043 0.000 1.114 62 M CB -0.187 32.438 32.600 0.041 0.000 1.361 62 M HN 0.223 nan 8.290 nan 0.000 0.408 63 T N 1.276 115.845 114.554 0.025 0.000 2.746 63 T HA -0.148 4.200 4.350 -0.002 0.000 0.267 63 T C 1.607 176.311 174.700 0.007 0.000 1.039 63 T CA 1.221 63.328 62.100 0.012 0.000 1.142 63 T CB -0.285 68.579 68.868 -0.006 0.000 0.866 63 T HN 0.240 nan 8.240 nan 0.000 0.444 64 L N 1.555 122.783 121.223 0.009 0.000 2.017 64 L HA -0.028 4.310 4.340 -0.002 0.000 0.208 64 L C 2.175 179.053 176.870 0.014 0.000 1.073 64 L CA 1.780 56.625 54.840 0.008 0.000 0.745 64 L CB -1.060 41.010 42.059 0.019 0.000 0.894 64 L HN 0.233 nan 8.230 nan 0.000 0.432 65 D N -1.028 119.385 120.400 0.022 0.000 2.092 65 D HA -0.234 4.405 4.640 -0.002 0.000 0.193 65 D C 2.271 178.580 176.300 0.016 0.000 0.994 65 D CA 1.625 55.637 54.000 0.021 0.000 0.828 65 D CB -0.117 40.698 40.800 0.025 0.000 0.963 65 D HN 0.347 nan 8.370 nan 0.000 0.450 66 L N -0.002 121.231 121.223 0.018 0.000 2.083 66 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 66 L C 2.611 179.490 176.870 0.016 0.000 1.083 66 L CA 1.011 55.862 54.840 0.018 0.000 0.752 66 L CB -0.514 41.558 42.059 0.022 0.000 0.899 66 L HN 0.118 nan 8.230 nan 0.000 0.433 67 A N -0.693 122.134 122.820 0.012 0.000 1.933 67 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 67 A C 1.185 178.771 177.584 0.002 0.000 1.175 67 A CA 1.387 53.428 52.037 0.007 0.000 0.628 67 A CB -0.460 18.538 19.000 -0.004 0.000 0.814 67 A HN 0.548 nan 8.150 nan 0.000 0.444 68 D N -2.847 117.555 120.400 0.003 0.000 2.701 68 D HA -0.122 4.517 4.640 -0.002 0.000 0.235 68 D C 0.923 177.221 176.300 -0.004 0.000 1.155 68 D CA 1.859 55.860 54.000 0.002 0.000 0.649 68 D CB -1.599 39.203 40.800 0.004 0.000 1.050 68 D HN 1.457 nan 8.370 nan 0.000 0.425 69 G N -0.318 108.478 108.800 -0.008 0.000 2.189 69 G HA2 -0.438 3.520 3.960 -0.002 0.000 0.267 69 G HA3 -0.438 3.520 3.960 -0.002 0.000 0.267 69 G C 1.190 176.078 174.900 -0.021 0.000 0.975 69 G CA 0.747 45.838 45.100 -0.015 0.000 0.644 69 G HN 0.587 nan 8.290 nan 0.000 0.537 70 R N -0.711 119.779 120.500 -0.017 0.000 2.246 70 R HA 0.513 4.852 4.340 -0.002 0.000 0.199 70 R C 1.020 177.303 176.300 -0.028 0.000 0.984 70 R CA 1.047 57.135 56.100 -0.020 0.000 1.015 70 R CB 0.636 30.929 30.300 -0.011 0.000 0.930 70 R HN 0.570 nan 8.270 nan 0.000 0.475 71 I N 0.923 121.473 120.570 -0.032 0.000 2.680 71 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 71 I C -2.837 173.245 176.117 -0.060 0.000 1.244 71 I CA -2.770 58.503 61.300 -0.046 0.000 1.042 71 I CB 2.548 40.531 38.000 -0.029 0.000 1.277 71 I HN -0.174 nan 8.210 nan 0.000 0.423 72 P HA 0.264 nan 4.420 nan 0.000 0.271 72 P C -1.327 175.920 177.300 -0.087 0.000 1.218 72 P CA -0.254 62.784 63.100 -0.103 0.000 0.780 72 P CB 0.962 32.559 31.700 -0.172 0.000 0.901 73 V N 4.141 124.013 119.914 -0.069 0.000 2.487 73 V HA 0.387 4.505 4.120 -0.002 0.000 0.298 73 V C 0.136 176.200 176.094 -0.050 0.000 1.028 73 V CA -0.464 61.797 62.300 -0.064 0.000 0.860 73 V CB 1.481 33.268 31.823 -0.060 0.000 0.991 73 V HN 0.394 nan 8.190 nan 0.000 0.427 74 I N 3.834 124.377 120.570 -0.045 0.000 2.377 74 I HA 0.680 4.849 4.170 -0.002 0.000 0.293 74 I C 0.534 176.591 176.117 -0.100 0.000 0.987 74 I CA -0.436 60.851 61.300 -0.021 0.000 1.185 74 I CB 1.821 39.844 38.000 0.039 0.000 1.341 74 I HN 0.683 nan 8.210 nan 0.000 0.455 75 A N 4.702 127.422 122.820 -0.167 0.000 2.301 75 A HA 0.645 4.963 4.320 -0.002 0.000 0.298 75 A C 0.471 177.999 177.584 -0.093 0.000 1.185 75 A CA -0.441 51.431 52.037 -0.276 0.000 0.830 75 A CB 0.447 19.002 19.000 -0.742 0.000 1.112 75 A HN 0.854 nan 8.150 nan 0.000 0.508 76 G N 1.047 109.848 108.800 0.001 0.000 2.343 76 G HA2 0.405 4.363 3.960 -0.002 0.000 0.254 76 G HA3 0.405 4.363 3.960 -0.002 0.000 0.254 76 G C 0.650 175.705 174.900 0.259 0.000 1.277 76 G CA 0.592 45.769 45.100 0.128 0.000 0.909 76 G HN 1.272 nan 8.290 nan 0.000 0.502 77 T N -0.354 114.333 114.554 0.221 0.000 3.262 77 T HA 0.355 4.704 4.350 -0.002 0.000 0.300 77 T C 1.020 175.845 174.700 0.209 0.000 0.959 77 T CA 0.235 62.454 62.100 0.198 0.000 0.936 77 T CB 0.355 69.323 68.868 0.166 0.000 1.169 77 T HN 0.758 nan 8.240 nan 0.000 0.532 78 G N 0.910 109.882 108.800 0.288 0.000 2.491 78 G HA2 0.563 4.522 3.960 -0.002 0.000 0.238 78 G HA3 0.563 4.522 3.960 -0.002 0.000 0.238 78 G C -0.257 174.846 174.900 0.338 0.000 1.277 78 G CA 0.001 45.303 45.100 0.336 0.000 0.851 78 G HN 0.940 nan 8.290 nan 0.000 0.573 79 A N 1.568 124.565 122.820 0.295 0.000 2.604 79 A HA 0.571 4.890 4.320 -0.002 0.000 0.295 79 A C 0.511 178.062 177.584 -0.055 0.000 1.067 79 A CA -0.434 51.740 52.037 0.229 0.000 0.683 79 A CB 1.267 20.392 19.000 0.209 0.000 1.281 79 A HN 0.769 nan 8.150 nan 0.000 0.407 80 N N 0.576 119.041 118.700 -0.391 0.000 2.412 80 N HA 0.254 4.992 4.740 -0.002 0.000 0.184 80 N C 0.304 175.638 175.510 -0.293 0.000 1.101 80 N CA 0.849 53.530 53.050 -0.615 0.000 0.881 80 N CB 0.247 38.111 38.487 -1.040 0.000 0.969 80 N HN 0.936 nan 8.380 nan 0.000 0.459 81 A N -0.265 122.498 122.820 -0.096 0.000 2.288 81 A HA 0.550 4.869 4.320 -0.002 0.000 0.320 81 A C 0.934 178.563 177.584 0.075 0.000 1.217 81 A CA -0.587 51.438 52.037 -0.021 0.000 0.840 81 A CB 0.798 19.795 19.000 -0.004 0.000 1.179 81 A HN 0.142 nan 8.150 nan 0.000 0.504 82 T N 2.170 116.783 114.554 0.099 0.000 2.746 82 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 82 T C 2.277 176.926 174.700 -0.085 0.000 1.039 82 T CA 2.117 64.242 62.100 0.041 0.000 1.142 82 T CB -0.253 68.633 68.868 0.031 0.000 0.866 82 T HN 0.913 nan 8.240 nan 0.000 0.444 83 A N 1.806 124.589 122.820 -0.062 0.000 1.908 83 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 83 A C 2.335 179.888 177.584 -0.052 0.000 1.181 83 A CA 1.436 53.426 52.037 -0.079 0.000 0.627 83 A CB -0.415 18.557 19.000 -0.046 0.000 0.818 83 A HN 0.333 nan 8.150 nan 0.000 0.445 84 E N -0.217 119.986 120.200 0.005 0.000 2.106 84 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 84 E C 2.375 178.992 176.600 0.027 0.000 0.984 84 E CA 1.140 57.580 56.400 0.065 0.000 0.806 84 E CB -0.640 29.152 29.700 0.153 0.000 0.750 84 E HN 0.577 nan 8.360 nan 0.000 0.458 85 A N 1.297 124.123 122.820 0.009 0.000 1.908 85 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 85 A C 2.345 179.876 177.584 -0.088 0.000 1.181 85 A CA 1.217 53.239 52.037 -0.025 0.000 0.627 85 A CB -0.686 18.278 19.000 -0.060 0.000 0.818 85 A HN 0.174 nan 8.150 nan 0.000 0.445 86 I N -0.788 119.694 120.570 -0.147 0.000 2.142 86 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 86 I C 2.881 178.923 176.117 -0.125 0.000 1.078 86 I CA 1.600 62.790 61.300 -0.183 0.000 1.343 86 I CB -0.314 37.469 38.000 -0.362 0.000 1.046 86 I HN 0.433 nan 8.210 nan 0.000 0.405 87 S N 0.904 116.538 115.700 -0.111 0.000 2.370 87 S HA -0.220 4.249 4.470 -0.002 0.000 0.226 87 S C 2.036 176.537 174.600 -0.165 0.000 1.033 87 S CA 1.591 59.732 58.200 -0.100 0.000 1.011 87 S CB -0.375 62.796 63.200 -0.048 0.000 0.852 87 S HN 0.321 nan 8.310 nan 0.000 0.457 88 L N 1.569 122.666 121.223 -0.210 0.000 2.027 88 L HA 0.001 4.340 4.340 -0.002 0.000 0.206 88 L C 2.468 179.197 176.870 -0.235 0.000 1.074 88 L CA 2.422 57.052 54.840 -0.350 0.000 0.745 88 L CB -1.525 40.268 42.059 -0.443 0.000 0.898 88 L HN 0.297 nan 8.230 nan 0.000 0.433 89 T N -0.669 113.845 114.554 -0.067 0.000 2.720 89 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 89 T C 1.819 176.515 174.700 -0.007 0.000 1.037 89 T CA 1.826 63.961 62.100 0.058 0.000 1.144 89 T CB -0.222 68.673 68.868 0.046 0.000 0.864 89 T HN 0.472 nan 8.240 nan 0.000 0.444 90 Q N 0.288 120.039 119.800 -0.082 0.000 2.226 90 Q HA -0.017 4.322 4.340 -0.002 0.000 0.204 90 Q C 2.511 178.410 176.000 -0.168 0.000 0.975 90 Q CA 0.891 56.646 55.803 -0.079 0.000 0.866 90 Q CB -0.130 28.573 28.738 -0.059 0.000 0.915 90 Q HN 0.466 nan 8.270 nan 0.000 0.440 91 R N -0.491 119.788 120.500 -0.368 0.000 2.159 91 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 91 R C 0.987 176.958 176.300 -0.548 0.000 1.131 91 R CA 1.060 56.821 56.100 -0.565 0.000 0.982 91 R CB -0.001 29.725 30.300 -0.957 0.000 0.868 91 R HN 0.232 nan 8.270 nan 0.000 0.453 92 F N 0.048 119.983 119.950 -0.024 0.000 2.695 92 F HA 0.190 4.715 4.527 -0.002 0.000 0.303 92 F C 0.268 176.071 175.800 0.005 0.000 1.091 92 F CA -0.935 57.062 58.000 -0.005 0.000 1.300 92 F CB -0.230 38.769 39.000 -0.001 0.000 1.071 92 F HN -0.232 nan 8.300 nan 0.000 0.578 93 N N 1.365 120.128 118.700 0.105 0.000 2.412 93 N HA 0.189 4.928 4.740 -0.002 0.000 0.258 93 N C 0.791 176.340 175.510 0.066 0.000 1.236 93 N CA 1.268 54.364 53.050 0.077 0.000 0.882 93 N CB -0.225 38.287 38.487 0.041 0.000 1.066 93 N HN 0.446 nan 8.380 nan 0.000 0.465 94 D N -0.867 119.572 120.400 0.065 0.000 2.837 94 D HA -0.223 4.416 4.640 -0.002 0.000 0.230 94 D C 1.020 177.358 176.300 0.064 0.000 1.152 94 D CA 1.397 55.429 54.000 0.053 0.000 0.736 94 D CB -2.026 38.795 40.800 0.035 0.000 1.084 94 D HN 0.556 nan 8.370 nan 0.000 0.429 95 S N -2.989 112.768 115.700 0.095 0.000 2.456 95 S HA 0.456 4.925 4.470 -0.002 0.000 0.224 95 S C 2.440 177.087 174.600 0.078 0.000 1.035 95 S CA 1.417 59.683 58.200 0.112 0.000 0.940 95 S CB 0.781 64.106 63.200 0.207 0.000 0.799 95 S HN 2.332 nan 8.310 nan 0.000 0.508 96 G N 1.784 110.622 108.800 0.062 0.000 2.253 96 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.209 96 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.209 96 G C 0.157 175.072 174.900 0.025 0.000 0.997 96 G CA -0.247 44.875 45.100 0.037 0.000 0.640 96 G HN 0.998 nan 8.290 nan 0.000 0.496 97 I N 0.457 121.046 120.570 0.031 0.000 2.836 97 I HA 0.504 4.673 4.170 -0.002 0.000 0.285 97 I C 1.811 177.947 176.117 0.032 0.000 1.174 97 I CA -0.156 61.146 61.300 0.003 0.000 1.405 97 I CB 1.217 39.187 38.000 -0.050 0.000 1.385 97 I HN 0.361 nan 8.210 nan 0.000 0.594 98 V N 1.883 121.819 119.914 0.037 0.000 3.506 98 V HA 0.616 4.735 4.120 -0.002 0.000 0.263 98 V C 0.795 177.027 176.094 0.231 0.000 1.203 98 V CA 0.769 63.120 62.300 0.085 0.000 1.133 98 V CB -1.059 30.751 31.823 -0.022 0.000 0.802 98 V HN 1.206 nan 8.190 nan 0.000 0.459 99 G N -1.727 107.182 108.800 0.182 0.000 2.349 99 G HA2 0.453 4.412 3.960 -0.002 0.000 0.294 99 G HA3 0.453 4.412 3.960 -0.002 0.000 0.294 99 G C -1.652 173.276 174.900 0.047 0.000 1.380 99 G CA 0.040 45.223 45.100 0.138 0.000 0.811 99 G HN 0.276 nan 8.290 nan 0.000 0.519 100 C N -0.514 118.784 119.300 -0.004 0.000 2.507 100 C HA 0.762 5.220 4.460 -0.002 0.000 0.319 100 C C -0.281 174.698 174.990 -0.018 0.000 1.208 100 C CA -0.613 58.405 59.018 -0.000 0.000 1.619 100 C CB 0.889 28.654 27.740 0.041 0.000 2.230 100 C HN 0.777 nan 8.230 nan 0.000 0.492 101 L N 2.711 123.939 121.223 0.010 0.000 2.276 101 L HA 0.602 4.941 4.340 -0.002 0.000 0.286 101 L C 0.133 177.091 176.870 0.147 0.000 1.024 101 L CA 0.629 55.484 54.840 0.025 0.000 0.826 101 L CB 1.010 43.048 42.059 -0.034 0.000 1.211 101 L HN 0.813 nan 8.230 nan 0.000 0.422 102 T N 4.731 119.407 114.554 0.204 0.000 2.815 102 T HA 0.412 4.761 4.350 -0.002 0.000 0.289 102 T C -0.809 174.188 174.700 0.496 0.000 1.000 102 T CA -0.370 61.938 62.100 0.347 0.000 0.958 102 T CB 0.871 69.948 68.868 0.349 0.000 0.944 102 T HN 0.423 nan 8.240 nan 0.000 0.442 103 V N 6.379 126.584 119.914 0.486 0.000 2.775 103 V HA 0.487 4.606 4.120 -0.002 0.000 0.299 103 V C 0.970 177.319 176.094 0.425 0.000 1.062 103 V CA -0.108 62.411 62.300 0.365 0.000 1.063 103 V CB 1.201 33.139 31.823 0.191 0.000 0.994 103 V HN 1.127 nan 8.190 nan 0.000 0.483 104 T N 5.669 120.445 114.554 0.369 0.000 2.905 104 T HA 0.120 4.469 4.350 -0.002 0.000 0.299 104 T C -2.478 172.204 174.700 -0.030 0.000 1.024 104 T CA -0.801 61.426 62.100 0.211 0.000 1.151 104 T CB 0.263 69.220 68.868 0.148 0.000 0.987 104 T HN 0.629 nan 8.240 nan 0.000 0.535 105 P HA 0.059 nan 4.420 nan 0.000 0.261 105 P C -0.596 176.533 177.300 -0.285 0.000 1.173 105 P CA 0.132 62.938 63.100 -0.489 0.000 0.760 105 P CB -0.152 31.155 31.700 -0.655 0.000 0.783 106 Y N 2.343 122.627 120.300 -0.027 0.000 2.376 106 Y HA 0.442 4.991 4.550 -0.002 0.000 0.325 106 Y C 1.321 177.295 175.900 0.123 0.000 1.199 106 Y CA -1.184 56.936 58.100 0.033 0.000 1.206 106 Y CB 0.268 38.755 38.460 0.044 0.000 1.229 106 Y HN 0.514 nan 8.280 nan 0.000 0.480 107 Y N 1.396 121.763 120.300 0.112 0.000 2.865 107 Y HA -0.427 4.122 4.550 -0.002 0.000 0.480 107 Y C 1.193 177.088 175.900 -0.008 0.000 1.252 107 Y CA 2.181 60.324 58.100 0.071 0.000 2.596 107 Y CB -1.613 36.932 38.460 0.143 0.000 0.917 107 Y HN 0.821 nan 8.280 nan 0.000 0.522 108 N N 1.536 120.145 118.700 -0.151 0.000 2.398 108 N HA 0.055 4.793 4.740 -0.002 0.000 0.188 108 N C -0.043 175.360 175.510 -0.178 0.000 1.122 108 N CA 0.987 53.896 53.050 -0.235 0.000 0.866 108 N CB -0.270 38.105 38.487 -0.186 0.000 0.970 108 N HN 0.541 nan 8.380 nan 0.000 0.462 109 R N 0.108 120.528 120.500 -0.133 0.000 3.205 109 R HA -0.088 4.250 4.340 -0.002 0.000 0.249 109 R C -2.045 174.200 176.300 -0.092 0.000 0.937 109 R CA 0.479 56.523 56.100 -0.094 0.000 0.641 109 R CB -2.214 28.035 30.300 -0.085 0.000 1.114 109 R HN 0.478 nan 8.270 nan 0.000 0.451 110 P HA 0.032 nan 4.420 nan 0.000 0.272 110 P C 0.437 177.707 177.300 -0.050 0.000 1.230 110 P CA -0.156 62.887 63.100 -0.095 0.000 0.788 110 P CB 0.606 32.219 31.700 -0.145 0.000 0.949 111 S N 1.014 116.696 115.700 -0.030 0.000 2.606 111 S HA 0.016 4.485 4.470 -0.002 0.000 0.257 111 S C 1.364 175.977 174.600 0.022 0.000 1.327 111 S CA -0.437 57.760 58.200 -0.004 0.000 0.984 111 S CB 0.253 63.452 63.200 -0.001 0.000 0.941 111 S HN 0.398 nan 8.310 nan 0.000 0.576 112 Q N 0.410 120.232 119.800 0.037 0.000 2.124 112 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 112 Q C 2.047 178.110 176.000 0.106 0.000 0.977 112 Q CA 1.940 57.785 55.803 0.070 0.000 0.850 112 Q CB -0.727 28.041 28.738 0.050 0.000 0.901 112 Q HN 0.936 nan 8.270 nan 0.000 0.429 113 E N 0.302 120.547 120.200 0.076 0.000 2.077 113 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 113 E C 1.982 178.669 176.600 0.144 0.000 0.989 113 E CA 1.555 58.020 56.400 0.110 0.000 0.800 113 E CB -0.726 29.008 29.700 0.057 0.000 0.746 113 E HN 0.368 nan 8.360 nan 0.000 0.452 114 G N 0.641 109.484 108.800 0.071 0.000 2.418 114 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 114 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 114 G C 1.611 176.528 174.900 0.028 0.000 1.158 114 G CA 0.985 46.104 45.100 0.031 0.000 0.771 114 G HN 0.305 nan 8.290 nan 0.000 0.545 115 L N -1.054 120.202 121.223 0.054 0.000 2.017 115 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 115 L C 2.567 179.570 176.870 0.221 0.000 1.073 115 L CA 1.369 56.254 54.840 0.075 0.000 0.745 115 L CB -0.572 41.602 42.059 0.192 0.000 0.894 115 L HN 0.293 nan 8.230 nan 0.000 0.432 116 Y N 0.871 121.263 120.300 0.155 0.000 2.097 116 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 116 Y C 2.810 178.790 175.900 0.135 0.000 1.152 116 Y CA 1.696 59.896 58.100 0.166 0.000 1.136 116 Y CB -0.171 38.349 38.460 0.100 0.000 0.975 116 Y HN 0.158 nan 8.280 nan 0.000 0.498 117 Q N -0.848 118.980 119.800 0.047 0.000 2.119 117 Q HA -0.232 4.107 4.340 -0.002 0.000 0.201 117 Q C 2.184 178.139 176.000 -0.074 0.000 0.972 117 Q CA 1.978 57.752 55.803 -0.048 0.000 0.847 117 Q CB -0.841 27.933 28.738 0.059 0.000 0.903 117 Q HN 0.713 nan 8.270 nan 0.000 0.433 118 H N 0.007 118.972 119.070 -0.174 0.000 2.270 118 H HA -0.131 4.423 4.556 -0.003 0.000 0.299 118 H C 1.572 176.748 175.328 -0.254 0.000 1.077 118 H CA 1.899 57.780 56.048 -0.280 0.000 1.294 118 H CB -0.231 29.252 29.762 -0.465 0.000 1.371 118 H HN 0.111 nan 8.280 nan 0.000 0.491 119 F N 0.784 120.702 119.950 -0.054 0.000 2.259 119 F HA 0.006 4.531 4.527 -0.002 0.000 0.298 119 F C 2.631 178.332 175.800 -0.165 0.000 1.088 119 F CA 1.325 59.257 58.000 -0.113 0.000 1.358 119 F CB -0.430 38.573 39.000 0.004 0.000 1.040 119 F HN 0.187 nan 8.300 nan 0.000 0.505 120 K N 0.616 120.964 120.400 -0.087 0.000 2.057 120 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 120 K C 2.286 178.843 176.600 -0.073 0.000 1.049 120 K CA 1.274 57.458 56.287 -0.172 0.000 0.931 120 K CB -0.303 31.929 32.500 -0.447 0.000 0.714 120 K HN 0.162 nan 8.250 nan 0.000 0.440 121 A N 1.363 124.135 122.820 -0.080 0.000 1.902 121 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 121 A C 2.098 179.709 177.584 0.045 0.000 1.181 121 A CA 1.584 53.620 52.037 -0.000 0.000 0.623 121 A CB -0.606 18.352 19.000 -0.071 0.000 0.818 121 A HN 0.364 nan 8.150 nan 0.000 0.443 122 I N -0.209 120.308 120.570 -0.089 0.000 2.127 122 I HA -0.308 3.860 4.170 -0.002 0.000 0.241 122 I C 2.987 179.137 176.117 0.054 0.000 1.075 122 I CA 1.207 62.468 61.300 -0.065 0.000 1.334 122 I CB -0.396 37.538 38.000 -0.110 0.000 1.040 122 I HN 0.355 nan 8.210 nan 0.000 0.405 123 A N 0.244 123.094 122.820 0.051 0.000 1.940 123 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 123 A C 2.164 179.779 177.584 0.051 0.000 1.176 123 A CA 1.743 53.809 52.037 0.049 0.000 0.631 123 A CB -0.621 18.399 19.000 0.033 0.000 0.814 123 A HN 0.486 nan 8.150 nan 0.000 0.446 124 E N -1.328 118.912 120.200 0.066 0.000 2.338 124 E HA -0.142 4.206 4.350 -0.002 0.000 0.197 124 E C 0.657 177.218 176.600 -0.064 0.000 1.007 124 E CA 0.840 57.245 56.400 0.008 0.000 0.849 124 E CB -0.105 29.590 29.700 -0.009 0.000 0.774 124 E HN 0.824 nan 8.360 nan 0.000 0.506 125 H N -1.112 117.944 119.070 -0.023 0.000 2.505 125 H HA 0.222 4.777 4.556 -0.002 0.000 0.289 125 H C -0.383 174.939 175.328 -0.010 0.000 1.052 125 H CA 0.305 56.341 56.048 -0.020 0.000 1.156 125 H CB 0.843 30.587 29.762 -0.030 0.000 1.507 125 H HN -0.122 nan 8.280 nan 0.000 0.548 126 T N -1.329 113.271 114.554 0.077 0.000 2.853 126 T HA 0.125 4.474 4.350 -0.002 0.000 0.311 126 T C -0.334 174.387 174.700 0.035 0.000 1.307 126 T CA -0.714 61.421 62.100 0.057 0.000 1.019 126 T CB 1.343 70.252 68.868 0.069 0.000 1.264 126 T HN 0.022 nan 8.240 nan 0.000 0.497 127 D N 1.503 121.923 120.400 0.034 0.000 2.360 127 D HA 0.168 4.806 4.640 -0.002 0.000 0.210 127 D C 0.469 176.791 176.300 0.036 0.000 1.047 127 D CA -0.001 54.016 54.000 0.029 0.000 0.854 127 D CB 0.253 41.068 40.800 0.026 0.000 0.936 127 D HN 0.193 nan 8.370 nan 0.000 0.514 128 L N 2.210 123.460 121.223 0.046 0.000 2.453 128 L HA 0.174 4.513 4.340 -0.002 0.000 0.272 128 L C -2.006 174.877 176.870 0.021 0.000 1.182 128 L CA -1.839 53.030 54.840 0.049 0.000 0.858 128 L CB -0.319 41.779 42.059 0.065 0.000 1.120 128 L HN -0.237 nan 8.230 nan 0.000 0.474 129 P HA 0.013 nan 4.420 nan 0.000 0.262 129 P C -0.846 176.370 177.300 -0.140 0.000 1.182 129 P CA 0.071 63.118 63.100 -0.088 0.000 0.761 129 P CB 0.367 31.994 31.700 -0.121 0.000 0.795 130 Q N 2.959 122.665 119.800 -0.157 0.000 2.322 130 Q HA 0.448 4.786 4.340 -0.002 0.000 0.265 130 Q C -0.224 175.633 176.000 -0.237 0.000 0.985 130 Q CA -0.425 55.295 55.803 -0.138 0.000 0.849 130 Q CB 1.791 30.497 28.738 -0.054 0.000 1.274 130 Q HN 0.463 nan 8.270 nan 0.000 0.449 131 I N 3.677 124.107 120.570 -0.233 0.000 2.330 131 I HA 0.247 4.415 4.170 -0.002 0.000 0.289 131 I C 0.181 176.209 176.117 -0.149 0.000 1.001 131 I CA -0.539 60.609 61.300 -0.253 0.000 1.193 131 I CB 0.838 38.679 38.000 -0.264 0.000 1.345 131 I HN 0.312 nan 8.210 nan 0.000 0.461 132 L N 6.026 127.134 121.223 -0.191 0.000 2.467 132 L HA 0.148 4.487 4.340 -0.002 0.000 0.270 132 L C -0.678 176.212 176.870 0.034 0.000 1.205 132 L CA -0.004 54.695 54.840 -0.236 0.000 0.828 132 L CB 0.110 41.959 42.059 -0.350 0.000 1.101 132 L HN 0.477 nan 8.230 nan 0.000 0.479 133 Y N 2.553 122.829 120.300 -0.040 0.000 2.331 133 Y HA 0.391 4.939 4.550 -0.002 0.000 0.326 133 Y C -1.047 174.914 175.900 0.102 0.000 1.020 133 Y CA -1.815 56.310 58.100 0.043 0.000 1.136 133 Y CB 1.360 39.862 38.460 0.071 0.000 1.157 133 Y HN 0.559 nan 8.280 nan 0.000 0.444 134 N N 4.172 122.982 118.700 0.184 0.000 2.417 134 N HA 0.557 5.295 4.740 -0.002 0.000 0.274 134 N C -1.849 173.647 175.510 -0.023 0.000 0.987 134 N CA -0.267 52.806 53.050 0.038 0.000 0.912 134 N CB 1.711 40.258 38.487 0.101 0.000 1.177 134 N HN 0.449 nan 8.380 nan 0.000 0.490 135 V N 6.854 126.689 119.914 -0.132 0.000 2.850 135 V HA 0.366 4.484 4.120 -0.002 0.000 0.284 135 V C -2.071 173.991 176.094 -0.053 0.000 0.940 135 V CA -1.304 60.940 62.300 -0.095 0.000 1.131 135 V CB 1.376 33.086 31.823 -0.189 0.000 1.024 135 V HN 0.617 nan 8.190 nan 0.000 0.513 136 P HA -0.101 nan 4.420 nan 0.000 0.217 136 P C 1.739 179.044 177.300 0.009 0.000 1.148 136 P CA 1.524 64.626 63.100 0.005 0.000 0.828 136 P CB 0.300 32.009 31.700 0.015 0.000 0.783 137 S N -1.017 114.685 115.700 0.004 0.000 2.447 137 S HA -0.063 4.406 4.470 -0.002 0.000 0.233 137 S C 1.900 176.510 174.600 0.016 0.000 1.006 137 S CA 1.268 59.473 58.200 0.008 0.000 0.957 137 S CB -0.628 62.571 63.200 -0.001 0.000 0.773 137 S HN 0.186 nan 8.310 nan 0.000 0.507 138 A N 1.007 123.833 122.820 0.010 0.000 2.063 138 A HA 0.072 4.391 4.320 -0.002 0.000 0.211 138 A C 2.227 179.836 177.584 0.040 0.000 1.177 138 A CA 1.226 53.272 52.037 0.014 0.000 0.759 138 A CB -0.527 18.470 19.000 -0.004 0.000 0.857 138 A HN 0.558 nan 8.150 nan 0.000 0.468 139 T N -5.082 109.501 114.554 0.048 0.000 3.037 139 T HA 0.389 4.737 4.350 -0.002 0.000 0.252 139 T C 1.505 176.269 174.700 0.106 0.000 1.073 139 T CA 1.214 63.381 62.100 0.112 0.000 1.091 139 T CB 0.101 69.017 68.868 0.080 0.000 0.935 139 T HN 1.598 nan 8.240 nan 0.000 0.488 140 G N 1.140 109.978 108.800 0.065 0.000 2.148 140 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.254 140 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.254 140 G C 0.334 175.247 174.900 0.022 0.000 0.981 140 G CA 0.372 45.500 45.100 0.046 0.000 0.670 140 G HN 1.549 nan 8.290 nan 0.000 0.528 141 C N -1.517 117.796 119.300 0.022 0.000 3.241 141 C HA 0.853 5.312 4.460 -0.002 0.000 0.312 141 C C -1.135 173.870 174.990 0.025 0.000 1.350 141 C CA -0.713 58.314 59.018 0.014 0.000 1.415 141 C CB 2.322 30.061 27.740 -0.002 0.000 1.770 141 C HN 0.437 nan 8.230 nan 0.000 0.466 142 D N 1.762 122.181 120.400 0.032 0.000 2.473 142 D HA 0.401 5.039 4.640 -0.002 0.000 0.253 142 D C -1.073 175.264 176.300 0.062 0.000 1.233 142 D CA -0.144 53.882 54.000 0.043 0.000 0.908 142 D CB 1.560 42.380 40.800 0.033 0.000 1.170 142 D HN 0.761 nan 8.370 nan 0.000 0.558 143 L N 5.275 126.551 121.223 0.088 0.000 2.407 143 L HA 0.323 4.662 4.340 -0.002 0.000 0.282 143 L C -0.761 176.162 176.870 0.088 0.000 1.110 143 L CA 0.029 54.938 54.840 0.115 0.000 0.863 143 L CB -0.132 42.022 42.059 0.159 0.000 1.207 143 L HN 0.378 nan 8.230 nan 0.000 0.454 144 L N 7.394 128.660 121.223 0.072 0.000 2.436 144 L HA 0.269 4.607 4.340 -0.002 0.000 0.265 144 L C -1.064 175.833 176.870 0.046 0.000 1.168 144 L CA -1.617 53.254 54.840 0.051 0.000 0.815 144 L CB 0.066 42.145 42.059 0.034 0.000 1.109 144 L HN 0.439 nan 8.230 nan 0.000 0.462 145 P HA -0.245 nan 4.420 nan 0.000 0.216 145 P C 1.526 178.822 177.300 -0.006 0.000 1.154 145 P CA 1.191 64.300 63.100 0.014 0.000 0.865 145 P CB 0.182 31.885 31.700 0.005 0.000 0.789 146 E N -0.940 119.257 120.200 -0.005 0.000 2.085 146 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 146 E C 1.842 178.435 176.600 -0.012 0.000 0.994 146 E CA 2.148 58.537 56.400 -0.019 0.000 0.801 146 E CB -1.774 27.915 29.700 -0.018 0.000 0.743 146 E HN 0.350 nan 8.360 nan 0.000 0.453 147 T N 0.142 114.709 114.554 0.021 0.000 2.857 147 T HA -0.057 4.291 4.350 -0.002 0.000 0.266 147 T C 1.998 176.747 174.700 0.082 0.000 1.048 147 T CA 1.214 63.354 62.100 0.066 0.000 1.139 147 T CB -0.308 68.628 68.868 0.113 0.000 0.874 147 T HN 0.260 nan 8.240 nan 0.000 0.455 148 V N 1.765 121.704 119.914 0.042 0.000 2.287 148 V HA -0.135 3.983 4.120 -0.002 0.000 0.248 148 V C 2.907 178.932 176.094 -0.115 0.000 1.053 148 V CA 2.014 64.312 62.300 -0.002 0.000 1.027 148 V CB -1.474 30.354 31.823 0.008 0.000 0.646 148 V HN 0.583 nan 8.190 nan 0.000 0.447 149 G N -0.504 108.224 108.800 -0.120 0.000 2.476 149 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 149 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 149 G C 1.761 176.605 174.900 -0.093 0.000 1.164 149 G CA 0.779 45.787 45.100 -0.154 0.000 0.768 149 G HN 0.329 nan 8.290 nan 0.000 0.560 150 R N -0.277 120.208 120.500 -0.025 0.000 2.083 150 R HA 0.029 4.368 4.340 -0.002 0.000 0.237 150 R C 2.708 179.112 176.300 0.173 0.000 1.137 150 R CA 1.134 57.256 56.100 0.036 0.000 0.951 150 R CB -0.560 29.725 30.300 -0.024 0.000 0.851 150 R HN 0.400 nan 8.270 nan 0.000 0.434 151 L N -0.189 121.147 121.223 0.188 0.000 2.156 151 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 151 L C 2.505 179.423 176.870 0.079 0.000 1.095 151 L CA 0.868 55.815 54.840 0.177 0.000 0.770 151 L CB -0.405 41.745 42.059 0.151 0.000 0.914 151 L HN 0.177 nan 8.230 nan 0.000 0.439 152 A N 0.008 122.793 122.820 -0.058 0.000 2.070 152 A HA -0.196 4.122 4.320 -0.002 0.000 0.220 152 A C 2.214 179.791 177.584 -0.010 0.000 1.159 152 A CA 1.349 53.305 52.037 -0.136 0.000 0.656 152 A CB -0.315 18.257 19.000 -0.714 0.000 0.800 152 A HN 0.333 nan 8.150 nan 0.000 0.453 153 K N -0.429 119.976 120.400 0.008 0.000 2.365 153 K HA 0.067 4.385 4.320 -0.002 0.000 0.199 153 K C 0.041 176.678 176.600 0.062 0.000 1.045 153 K CA 0.201 56.509 56.287 0.036 0.000 0.962 153 K CB -0.077 32.447 32.500 0.041 0.000 0.759 153 K HN 0.302 nan 8.250 nan 0.000 0.469 154 V N 1.827 121.787 119.914 0.078 0.000 2.572 154 V HA -0.098 4.020 4.120 -0.002 0.000 0.291 154 V C 1.455 177.586 176.094 0.060 0.000 1.039 154 V CA 0.142 62.480 62.300 0.064 0.000 1.055 154 V CB 1.329 33.183 31.823 0.051 0.000 0.969 154 V HN 0.109 nan 8.190 nan 0.000 0.482 155 K N 4.398 124.825 120.400 0.045 0.000 2.020 155 K HA -0.165 4.154 4.320 -0.002 0.000 0.212 155 K C 1.528 178.150 176.600 0.038 0.000 1.050 155 K CA 2.153 58.465 56.287 0.041 0.000 0.929 155 K CB -0.513 32.004 32.500 0.029 0.000 0.714 155 K HN 1.022 nan 8.250 nan 0.000 0.443 156 N N 0.261 118.976 118.700 0.026 0.000 2.314 156 N HA 0.061 4.799 4.740 -0.002 0.000 0.200 156 N C 0.157 175.659 175.510 -0.014 0.000 1.135 156 N CA 0.111 53.164 53.050 0.006 0.000 0.835 156 N CB -0.365 38.126 38.487 0.006 0.000 0.989 156 N HN 0.414 nan 8.380 nan 0.000 0.478 157 I N 1.661 122.246 120.570 0.024 0.000 2.291 157 I HA 0.137 4.305 4.170 -0.002 0.000 0.292 157 I C 0.613 176.782 176.117 0.087 0.000 1.064 157 I CA -0.575 60.745 61.300 0.033 0.000 1.269 157 I CB 0.675 38.727 38.000 0.085 0.000 1.418 157 I HN 0.002 nan 8.210 nan 0.000 0.485 158 I N 2.307 122.782 120.570 -0.158 0.000 4.240 158 I HA 0.617 4.786 4.170 -0.002 0.000 0.331 158 I C 0.598 176.135 176.117 -0.967 0.000 1.381 158 I CA -0.169 60.930 61.300 -0.334 0.000 1.136 158 I CB 0.460 38.276 38.000 -0.306 0.000 1.137 158 I HN 0.453 nan 8.210 nan 0.000 0.411 159 G N 0.633 108.735 108.800 -1.164 0.000 2.488 159 G HA2 0.652 4.610 3.960 -0.002 0.000 0.301 159 G HA3 0.652 4.610 3.960 -0.002 0.000 0.301 159 G C -2.156 172.359 174.900 -0.642 0.000 1.339 159 G CA -0.506 43.773 45.100 -1.368 0.000 0.803 159 G HN 0.188 nan 8.290 nan 0.000 0.482 160 I N -0.311 120.083 120.570 -0.294 0.000 2.656 160 I HA 0.598 4.767 4.170 -0.002 0.000 0.292 160 I C -0.857 175.268 176.117 0.014 0.000 1.144 160 I CA -0.975 60.316 61.300 -0.016 0.000 1.038 160 I CB 2.188 40.303 38.000 0.191 0.000 1.244 160 I HN 0.467 nan 8.210 nan 0.000 0.420 161 K N 6.442 126.851 120.400 0.015 0.000 2.268 161 K HA 0.257 4.575 4.320 -0.002 0.000 0.276 161 K C -0.751 175.917 176.600 0.113 0.000 1.080 161 K CA -0.373 55.905 56.287 -0.015 0.000 0.910 161 K CB 0.720 33.125 32.500 -0.159 0.000 1.163 161 K HN 0.434 nan 8.250 nan 0.000 0.465 162 E N 3.615 123.845 120.200 0.050 0.000 2.035 162 E HA 0.215 4.564 4.350 -0.002 0.000 0.271 162 E C -0.593 176.029 176.600 0.036 0.000 0.953 162 E CA -0.147 56.325 56.400 0.121 0.000 0.777 162 E CB 1.533 31.403 29.700 0.282 0.000 1.104 162 E HN 0.725 nan 8.360 nan 0.000 0.408 163 A N 2.961 125.845 122.820 0.106 0.000 2.500 163 A HA 0.031 4.350 4.320 -0.002 0.000 0.267 163 A C 1.593 179.199 177.584 0.036 0.000 1.290 163 A CA 0.341 52.418 52.037 0.067 0.000 0.928 163 A CB -0.214 18.904 19.000 0.196 0.000 1.066 163 A HN 0.530 nan 8.150 nan 0.000 0.516 164 T N -3.715 110.871 114.554 0.053 0.000 2.915 164 T HA 0.196 4.544 4.350 -0.002 0.000 0.269 164 T C 1.716 176.428 174.700 0.019 0.000 1.071 164 T CA 1.340 63.462 62.100 0.037 0.000 1.132 164 T CB -0.436 68.466 68.868 0.055 0.000 0.878 164 T HN 1.603 nan 8.240 nan 0.000 0.479 165 G N 1.593 110.409 108.800 0.026 0.000 2.168 165 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.263 165 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.263 165 G C 0.042 174.969 174.900 0.045 0.000 0.977 165 G CA 0.143 45.254 45.100 0.019 0.000 0.659 165 G HN 0.808 nan 8.290 nan 0.000 0.533 166 N N 0.598 119.336 118.700 0.063 0.000 2.500 166 N HA 0.452 5.191 4.740 -0.002 0.000 0.236 166 N C 1.554 177.106 175.510 0.070 0.000 1.022 166 N CA -0.527 52.555 53.050 0.052 0.000 0.935 166 N CB 0.459 38.971 38.487 0.041 0.000 1.147 166 N HN 0.197 nan 8.380 nan 0.000 0.512 167 L N 1.754 123.008 121.223 0.051 0.000 2.362 167 L HA -0.102 4.237 4.340 -0.002 0.000 0.219 167 L C 2.101 178.952 176.870 -0.031 0.000 1.134 167 L CA 1.098 55.956 54.840 0.030 0.000 0.807 167 L CB -0.520 41.546 42.059 0.010 0.000 0.927 167 L HN 0.588 nan 8.230 nan 0.000 0.447 168 T N -3.394 111.150 114.554 -0.017 0.000 2.929 168 T HA -0.157 4.191 4.350 -0.002 0.000 0.271 168 T C 1.993 176.673 174.700 -0.033 0.000 1.085 168 T CA 0.481 62.562 62.100 -0.031 0.000 1.125 168 T CB -0.225 68.633 68.868 -0.017 0.000 0.874 168 T HN 0.193 nan 8.240 nan 0.000 0.494 169 R N 0.909 121.405 120.500 -0.006 0.000 2.152 169 R HA 0.040 4.378 4.340 -0.002 0.000 0.232 169 R C 2.471 178.746 176.300 -0.041 0.000 1.117 169 R CA 0.748 56.854 56.100 0.011 0.000 0.981 169 R CB -1.335 29.013 30.300 0.080 0.000 0.870 169 R HN 0.430 nan 8.270 nan 0.000 0.451 170 V N 2.086 121.908 119.914 -0.153 0.000 2.233 170 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 170 V C 1.975 177.969 176.094 -0.168 0.000 1.050 170 V CA 1.931 64.047 62.300 -0.307 0.000 1.010 170 V CB -0.461 31.014 31.823 -0.579 0.000 0.637 170 V HN 0.333 nan 8.190 nan 0.000 0.444 171 N N -0.582 118.034 118.700 -0.139 0.000 2.409 171 N HA -0.099 4.640 4.740 -0.002 0.000 0.179 171 N C 1.918 177.393 175.510 -0.057 0.000 1.032 171 N CA 0.770 53.765 53.050 -0.092 0.000 0.898 171 N CB -0.056 38.378 38.487 -0.089 0.000 0.971 171 N HN 0.613 nan 8.380 nan 0.000 0.441 172 Q N 0.426 120.197 119.800 -0.048 0.000 2.079 172 Q HA 0.013 4.352 4.340 -0.002 0.000 0.200 172 Q C 1.966 177.950 176.000 -0.026 0.000 0.974 172 Q CA 0.930 56.715 55.803 -0.030 0.000 0.840 172 Q CB 0.116 28.843 28.738 -0.018 0.000 0.898 172 Q HN 0.376 nan 8.270 nan 0.000 0.430 173 I N 0.486 121.047 120.570 -0.016 0.000 2.277 173 I HA -0.229 3.939 4.170 -0.002 0.000 0.243 173 I C 2.453 178.557 176.117 -0.021 0.000 1.094 173 I CA 0.851 62.145 61.300 -0.010 0.000 1.393 173 I CB -0.198 37.834 38.000 0.054 0.000 1.078 173 I HN 0.107 nan 8.210 nan 0.000 0.417 174 K N 1.550 121.948 120.400 -0.003 0.000 2.113 174 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 174 K C 1.978 178.572 176.600 -0.010 0.000 1.047 174 K CA 2.124 58.419 56.287 0.013 0.000 0.928 174 K CB -0.127 32.368 32.500 -0.008 0.000 0.716 174 K HN 0.505 nan 8.250 nan 0.000 0.446 175 E N -0.127 120.057 120.200 -0.027 0.000 2.347 175 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 175 E C 1.302 177.879 176.600 -0.040 0.000 1.008 175 E CA 0.535 56.918 56.400 -0.028 0.000 0.852 175 E CB 0.134 29.817 29.700 -0.029 0.000 0.783 175 E HN 0.193 nan 8.360 nan 0.000 0.505 176 L N 1.168 122.355 121.223 -0.060 0.000 2.585 176 L HA 0.188 4.527 4.340 -0.002 0.000 0.226 176 L C 0.727 177.520 176.870 -0.128 0.000 1.113 176 L CA 0.161 54.951 54.840 -0.084 0.000 0.876 176 L CB 0.798 42.804 42.059 -0.089 0.000 1.072 176 L HN 0.202 nan 8.230 nan 0.000 0.468 177 V N -4.300 115.531 119.914 -0.138 0.000 3.126 177 V HA 0.788 4.907 4.120 -0.002 0.000 0.314 177 V C 0.344 176.403 176.094 -0.059 0.000 1.138 177 V CA -0.829 61.351 62.300 -0.200 0.000 1.034 177 V CB 1.480 33.020 31.823 -0.473 0.000 1.075 177 V HN 0.134 nan 8.190 nan 0.000 0.442 178 S N 0.104 115.791 115.700 -0.022 0.000 2.608 178 S HA 0.371 4.840 4.470 -0.002 0.000 0.261 178 S C 1.070 175.730 174.600 0.101 0.000 1.314 178 S CA 0.632 58.858 58.200 0.043 0.000 0.992 178 S CB 0.645 63.876 63.200 0.053 0.000 0.935 178 S HN 1.601 nan 8.310 nan 0.000 0.564 179 D N 0.260 120.710 120.400 0.083 0.000 2.264 179 D HA -0.022 4.617 4.640 -0.002 0.000 0.208 179 D C 1.017 177.373 176.300 0.093 0.000 0.966 179 D CA 1.148 55.206 54.000 0.097 0.000 0.864 179 D CB -0.866 39.975 40.800 0.070 0.000 0.933 179 D HN 0.845 nan 8.370 nan 0.000 0.499 180 D N -1.958 118.490 120.400 0.080 0.000 2.340 180 D HA 0.143 4.781 4.640 -0.002 0.000 0.217 180 D C 0.119 176.444 176.300 0.042 0.000 1.081 180 D CA -0.755 53.261 54.000 0.027 0.000 0.842 180 D CB -0.811 40.004 40.800 0.024 0.000 0.934 180 D HN 0.432 nan 8.370 nan 0.000 0.511 181 F N 1.537 121.470 119.950 -0.028 0.000 2.504 181 F HA 0.212 4.737 4.527 -0.002 0.000 0.369 181 F C 0.215 176.009 175.800 -0.010 0.000 1.082 181 F CA -0.720 57.269 58.000 -0.018 0.000 1.216 181 F CB 0.959 39.967 39.000 0.014 0.000 1.108 181 F HN -0.194 nan 8.300 nan 0.000 0.554 182 V N 8.243 127.910 119.914 -0.411 0.000 2.509 182 V HA 0.396 4.514 4.120 -0.002 0.000 0.284 182 V C -0.638 175.472 176.094 0.026 0.000 1.047 182 V CA -0.630 61.553 62.300 -0.195 0.000 0.952 182 V CB 1.117 32.814 31.823 -0.209 0.000 0.988 182 V HN 0.641 nan 8.190 nan 0.000 0.469 183 L N 7.850 129.362 121.223 0.481 0.000 2.316 183 L HA 0.560 4.899 4.340 -0.002 0.000 0.280 183 L C -0.739 176.418 176.870 0.477 0.000 1.006 183 L CA -0.288 54.812 54.840 0.433 0.000 0.836 183 L CB 1.266 43.533 42.059 0.347 0.000 1.221 183 L HN 0.429 nan 8.230 nan 0.000 0.418 184 L N 2.019 123.396 121.223 0.255 0.000 2.341 184 L HA 0.466 4.805 4.340 -0.002 0.000 0.278 184 L C 0.431 177.009 176.870 -0.488 0.000 1.005 184 L CA -0.447 54.391 54.840 -0.003 0.000 0.818 184 L CB 2.076 44.111 42.059 -0.040 0.000 1.259 184 L HN 0.532 nan 8.230 nan 0.000 0.418 185 S N 1.177 116.282 115.700 -0.991 0.000 2.564 185 S HA 0.324 4.793 4.470 -0.002 0.000 0.278 185 S C 0.857 175.163 174.600 -0.490 0.000 1.333 185 S CA 0.021 57.508 58.200 -1.190 0.000 1.048 185 S CB 0.942 63.563 63.200 -0.965 0.000 0.900 185 S HN 0.817 nan 8.310 nan 0.000 0.505 186 G N 2.497 111.093 108.800 -0.341 0.000 3.690 186 G HA2 0.244 4.202 3.960 -0.002 0.000 0.283 186 G HA3 0.244 4.202 3.960 -0.002 0.000 0.283 186 G C -0.513 174.316 174.900 -0.118 0.000 1.057 186 G CA -0.343 44.660 45.100 -0.162 0.000 0.821 186 G HN 0.704 nan 8.290 nan 0.000 0.526 187 D N -0.303 119.988 120.400 -0.181 0.000 2.389 187 D HA 0.226 4.865 4.640 -0.002 0.000 0.256 187 D C 0.719 176.908 176.300 -0.186 0.000 1.239 187 D CA -0.521 53.379 54.000 -0.166 0.000 0.925 187 D CB 0.971 41.690 40.800 -0.136 0.000 1.145 187 D HN -0.150 nan 8.370 nan 0.000 0.542 188 D N 2.415 122.713 120.400 -0.170 0.000 2.133 188 D HA -0.214 4.424 4.640 -0.002 0.000 0.195 188 D C 1.778 177.757 176.300 -0.534 0.000 0.997 188 D CA 1.319 55.129 54.000 -0.316 0.000 0.840 188 D CB 0.181 40.893 40.800 -0.146 0.000 0.947 188 D HN 0.557 nan 8.370 nan 0.000 0.452 189 A N 0.599 123.265 122.820 -0.257 0.000 2.015 189 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 189 A C 2.128 179.671 177.584 -0.069 0.000 1.163 189 A CA 1.850 53.824 52.037 -0.104 0.000 0.646 189 A CB -0.132 18.875 19.000 0.011 0.000 0.806 189 A HN 0.301 nan 8.150 nan 0.000 0.448 190 S N -1.758 113.892 115.700 -0.082 0.000 2.578 190 S HA 0.537 5.005 4.470 -0.002 0.000 0.231 190 S C 1.581 176.193 174.600 0.019 0.000 0.994 190 S CA 0.614 58.809 58.200 -0.009 0.000 0.956 190 S CB 0.164 63.375 63.200 0.018 0.000 0.870 190 S HN 0.666 nan 8.310 nan 0.000 0.494 191 A N 2.159 124.941 122.820 -0.064 0.000 1.902 191 A HA 0.063 4.381 4.320 -0.002 0.000 0.217 191 A C 2.075 179.718 177.584 0.099 0.000 1.181 191 A CA 1.534 53.549 52.037 -0.036 0.000 0.623 191 A CB -0.811 18.111 19.000 -0.130 0.000 0.818 191 A HN 0.532 nan 8.150 nan 0.000 0.443 192 L N 0.236 121.514 121.223 0.091 0.000 2.017 192 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 192 L C 1.668 178.621 176.870 0.138 0.000 1.073 192 L CA 2.519 57.455 54.840 0.161 0.000 0.745 192 L CB -0.797 41.366 42.059 0.173 0.000 0.894 192 L HN 0.346 nan 8.230 nan 0.000 0.432 193 D N -0.828 119.623 120.400 0.085 0.000 2.116 193 D HA -0.286 4.353 4.640 -0.002 0.000 0.193 193 D C 2.045 178.366 176.300 0.036 0.000 0.998 193 D CA 1.731 55.744 54.000 0.022 0.000 0.836 193 D CB -0.444 40.373 40.800 0.028 0.000 0.951 193 D HN 0.412 nan 8.370 nan 0.000 0.449 194 F N 0.719 120.645 119.950 -0.040 0.000 2.095 194 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 194 F C 2.410 178.187 175.800 -0.039 0.000 1.104 194 F CA 1.340 59.318 58.000 -0.038 0.000 1.232 194 F CB -0.171 38.815 39.000 -0.022 0.000 0.987 194 F HN -0.127 nan 8.300 nan 0.000 0.475 195 M N -0.455 119.309 119.600 0.272 0.000 2.132 195 M HA -0.240 4.238 4.480 -0.002 0.000 0.263 195 M C 2.336 178.692 176.300 0.093 0.000 1.065 195 M CA 1.767 57.193 55.300 0.210 0.000 1.122 195 M CB -0.664 32.112 32.600 0.294 0.000 1.365 195 M HN 0.245 nan 8.290 nan 0.000 0.411 196 Q N 0.859 120.604 119.800 -0.092 0.000 2.181 196 Q HA -0.150 4.189 4.340 -0.002 0.000 0.205 196 Q C 1.711 177.482 176.000 -0.381 0.000 0.980 196 Q CA 1.173 56.583 55.803 -0.655 0.000 0.862 196 Q CB -0.068 28.117 28.738 -0.923 0.000 0.905 196 Q HN 0.524 nan 8.270 nan 0.000 0.429 197 L N -1.507 119.562 121.223 -0.257 0.000 2.552 197 L HA 0.092 4.431 4.340 -0.002 0.000 0.227 197 L C 1.237 177.970 176.870 -0.229 0.000 1.146 197 L CA 0.679 55.377 54.840 -0.238 0.000 0.858 197 L CB 0.307 42.210 42.059 -0.260 0.000 0.969 197 L HN 0.521 nan 8.230 nan 0.000 0.451 198 G N -1.258 107.415 108.800 -0.213 0.000 2.273 198 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.162 198 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.162 198 G C 0.580 175.250 174.900 -0.383 0.000 1.006 198 G CA -0.445 44.520 45.100 -0.224 0.000 0.704 198 G HN 0.423 nan 8.290 nan 0.000 0.487 199 G N -0.735 107.858 108.800 -0.345 0.000 2.614 199 G HA2 0.429 4.388 3.960 -0.002 0.000 0.239 199 G HA3 0.429 4.388 3.960 -0.002 0.000 0.239 199 G C 0.323 175.125 174.900 -0.164 0.000 1.240 199 G CA 0.324 45.316 45.100 -0.180 0.000 0.842 199 G HN 0.482 nan 8.290 nan 0.000 0.584 200 H N -0.385 118.819 119.070 0.224 0.000 2.652 200 H HA 0.419 4.974 4.556 -0.003 0.000 0.274 200 H C 1.245 176.645 175.328 0.120 0.000 1.021 200 H CA 0.566 56.699 56.048 0.142 0.000 1.187 200 H CB 0.954 30.781 29.762 0.108 0.000 1.505 200 H HN 0.888 nan 8.280 nan 0.000 0.530 201 G N -0.411 108.520 108.800 0.219 0.000 2.333 201 G HA2 0.285 4.244 3.960 -0.002 0.000 0.288 201 G HA3 0.285 4.244 3.960 -0.002 0.000 0.288 201 G C -1.987 172.936 174.900 0.038 0.000 1.286 201 G CA -0.114 45.059 45.100 0.121 0.000 0.865 201 G HN 0.139 nan 8.290 nan 0.000 0.506 202 V N -0.116 119.789 119.914 -0.016 0.000 2.888 202 V HA 0.725 4.844 4.120 -0.002 0.000 0.309 202 V C -1.059 174.986 176.094 -0.082 0.000 1.114 202 V CA -0.920 61.322 62.300 -0.095 0.000 0.940 202 V CB 1.735 33.507 31.823 -0.086 0.000 1.021 202 V HN 0.770 nan 8.190 nan 0.000 0.426 203 I N 5.520 126.016 120.570 -0.124 0.000 2.306 203 I HA 0.454 4.622 4.170 -0.002 0.000 0.288 203 I C 0.160 176.222 176.117 -0.091 0.000 1.036 203 I CA 0.158 61.389 61.300 -0.115 0.000 1.221 203 I CB 1.513 39.413 38.000 -0.168 0.000 1.385 203 I HN 0.631 nan 8.210 nan 0.000 0.472 204 S N 4.556 120.228 115.700 -0.046 0.000 2.503 204 S HA 0.451 4.919 4.470 -0.002 0.000 0.301 204 S C 0.688 175.315 174.600 0.044 0.000 1.087 204 S CA -0.673 57.531 58.200 0.007 0.000 1.042 204 S CB 1.894 65.111 63.200 0.029 0.000 1.043 204 S HN 0.350 nan 8.310 nan 0.000 0.489 205 V N 4.278 124.253 119.914 0.101 0.000 2.379 205 V HA -0.042 4.076 4.120 -0.002 0.000 0.243 205 V C 2.520 178.678 176.094 0.107 0.000 1.035 205 V CA 2.021 64.377 62.300 0.092 0.000 1.035 205 V CB -1.113 30.771 31.823 0.101 0.000 0.673 205 V HN 0.958 nan 8.190 nan 0.000 0.457 206 T N 1.106 115.763 114.554 0.171 0.000 2.721 206 T HA -0.260 4.088 4.350 -0.002 0.000 0.268 206 T C 2.008 176.812 174.700 0.173 0.000 1.038 206 T CA 1.768 63.986 62.100 0.197 0.000 1.145 206 T CB -0.486 68.591 68.868 0.349 0.000 0.858 206 T HN 0.559 nan 8.240 nan 0.000 0.459 207 A N 2.093 125.014 122.820 0.167 0.000 2.076 207 A HA -0.178 4.140 4.320 -0.002 0.000 0.220 207 A C 2.215 179.989 177.584 0.317 0.000 1.160 207 A CA 1.310 53.463 52.037 0.194 0.000 0.653 207 A CB -0.606 18.473 19.000 0.131 0.000 0.801 207 A HN 0.481 nan 8.150 nan 0.000 0.455 208 N N -0.100 118.753 118.700 0.256 0.000 2.149 208 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 208 N C 1.544 177.196 175.510 0.236 0.000 1.019 208 N CA 2.217 55.444 53.050 0.295 0.000 0.857 208 N CB -0.070 38.501 38.487 0.140 0.000 0.997 208 N HN 0.632 nan 8.380 nan 0.000 0.426 209 V N -4.168 115.845 119.914 0.165 0.000 3.556 209 V HA 0.594 4.713 4.120 -0.002 0.000 0.287 209 V C 0.652 176.839 176.094 0.156 0.000 1.422 209 V CA 0.220 62.566 62.300 0.077 0.000 1.038 209 V CB 0.552 32.380 31.823 0.007 0.000 0.850 209 V HN 0.083 nan 8.190 nan 0.000 0.437 210 A N 0.114 123.054 122.820 0.200 0.000 3.176 210 A HA 0.879 5.197 4.320 -0.002 0.000 0.265 210 A C 1.372 179.043 177.584 0.144 0.000 0.936 210 A CA 0.456 52.589 52.037 0.161 0.000 1.033 210 A CB 0.358 19.420 19.000 0.104 0.000 1.158 210 A HN 0.739 nan 8.150 nan 0.000 0.485 211 A N 0.058 122.968 122.820 0.150 0.000 1.902 211 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 211 A C 2.245 179.795 177.584 -0.056 0.000 1.181 211 A CA 1.927 53.964 52.037 -0.001 0.000 0.623 211 A CB -0.391 18.393 19.000 -0.360 0.000 0.818 211 A HN 0.605 nan 8.150 nan 0.000 0.443 212 R N -0.104 120.345 120.500 -0.086 0.000 2.066 212 R HA -0.105 4.233 4.340 -0.002 0.000 0.232 212 R C 1.851 178.147 176.300 -0.007 0.000 1.131 212 R CA 1.820 57.882 56.100 -0.062 0.000 0.955 212 R CB -1.375 28.890 30.300 -0.058 0.000 0.851 212 R HN 0.738 nan 8.270 nan 0.000 0.432 213 D N -0.058 120.355 120.400 0.022 0.000 2.123 213 D HA -0.133 4.505 4.640 -0.002 0.000 0.196 213 D C 2.026 178.359 176.300 0.055 0.000 0.992 213 D CA 1.662 55.685 54.000 0.039 0.000 0.833 213 D CB -0.166 40.664 40.800 0.050 0.000 0.954 213 D HN 0.268 nan 8.370 nan 0.000 0.455 214 M N 0.676 120.318 119.600 0.070 0.000 2.117 214 M HA -0.078 4.400 4.480 -0.002 0.000 0.262 214 M C 2.393 178.726 176.300 0.054 0.000 1.065 214 M CA 0.758 56.109 55.300 0.086 0.000 1.114 214 M CB -1.107 31.555 32.600 0.103 0.000 1.361 214 M HN -0.059 nan 8.290 nan 0.000 0.408 215 A N -0.423 122.414 122.820 0.029 0.000 1.902 215 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 215 A C 2.121 179.712 177.584 0.012 0.000 1.181 215 A CA 2.033 54.076 52.037 0.011 0.000 0.623 215 A CB -0.717 18.274 19.000 -0.014 0.000 0.818 215 A HN 0.492 nan 8.150 nan 0.000 0.443 216 Q N -0.536 119.271 119.800 0.012 0.000 2.046 216 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 216 Q C 2.058 178.071 176.000 0.022 0.000 0.975 216 Q CA 2.134 57.944 55.803 0.011 0.000 0.836 216 Q CB -0.438 28.304 28.738 0.007 0.000 0.896 216 Q HN 0.650 nan 8.270 nan 0.000 0.428 217 M N -0.896 118.728 119.600 0.041 0.000 2.082 217 M HA -0.235 4.244 4.480 -0.002 0.000 0.258 217 M C 1.884 178.213 176.300 0.047 0.000 1.069 217 M CA 1.962 57.297 55.300 0.058 0.000 1.102 217 M CB -0.257 32.400 32.600 0.095 0.000 1.336 217 M HN 0.421 nan 8.290 nan 0.000 0.404 218 C N 0.145 119.473 119.300 0.047 0.000 2.435 218 C HA -0.099 4.360 4.460 -0.002 0.000 0.279 218 C C 2.662 177.661 174.990 0.015 0.000 1.321 218 C CA 0.984 60.028 59.018 0.043 0.000 1.752 218 C CB -1.035 26.733 27.740 0.046 0.000 1.959 218 C HN 0.594 nan 8.230 nan 0.000 0.500 219 K N 0.867 121.271 120.400 0.007 0.000 2.001 219 K HA -0.106 4.212 4.320 -0.002 0.000 0.208 219 K C 1.940 178.526 176.600 -0.023 0.000 1.048 219 K CA 1.316 57.601 56.287 -0.004 0.000 0.932 219 K CB -0.280 32.221 32.500 0.001 0.000 0.715 219 K HN 0.423 nan 8.250 nan 0.000 0.437 220 L N 0.683 121.895 121.223 -0.018 0.000 2.043 220 L HA -0.237 4.101 4.340 -0.002 0.000 0.212 220 L C 2.668 179.403 176.870 -0.226 0.000 1.075 220 L CA 1.466 56.287 54.840 -0.032 0.000 0.752 220 L CB -0.618 41.438 42.059 -0.005 0.000 0.891 220 L HN 0.324 nan 8.230 nan 0.000 0.432 221 A N -0.048 122.629 122.820 -0.239 0.000 1.877 221 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 221 A C 2.537 179.889 177.584 -0.385 0.000 1.186 221 A CA 1.828 53.590 52.037 -0.459 0.000 0.620 221 A CB -0.830 18.171 19.000 0.001 0.000 0.822 221 A HN 0.411 nan 8.150 nan 0.000 0.443 222 A N -0.242 122.495 122.820 -0.139 0.000 1.978 222 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 222 A C 1.798 179.306 177.584 -0.127 0.000 1.170 222 A CA 1.673 53.671 52.037 -0.066 0.000 0.636 222 A CB -0.485 18.512 19.000 -0.006 0.000 0.810 222 A HN 0.661 nan 8.150 nan 0.000 0.448 223 E N -1.716 118.366 120.200 -0.197 0.000 2.502 223 E HA 0.265 4.613 4.350 -0.002 0.000 0.194 223 E C 1.123 177.410 176.600 -0.522 0.000 1.062 223 E CA 0.277 56.521 56.400 -0.260 0.000 0.867 223 E CB -0.070 29.548 29.700 -0.136 0.000 0.888 223 E HN 0.745 nan 8.360 nan 0.000 0.510 224 G N 1.609 110.058 108.800 -0.585 0.000 2.157 224 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.248 224 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.248 224 G C -0.153 174.359 174.900 -0.648 0.000 0.979 224 G CA 0.009 44.751 45.100 -0.596 0.000 0.650 224 G HN 0.474 nan 8.290 nan 0.000 0.529 225 H N -0.076 118.736 119.070 -0.430 0.000 2.799 225 H HA 0.467 5.022 4.556 -0.002 0.000 0.225 225 H C 1.208 176.388 175.328 -0.246 0.000 1.904 225 H CA -0.631 55.277 56.048 -0.233 0.000 1.344 225 H CB -0.183 29.495 29.762 -0.140 0.000 1.744 225 H HN 0.281 nan 8.280 nan 0.000 0.542 226 F N 0.688 120.693 119.950 0.091 0.000 2.259 226 F HA -0.097 4.429 4.527 -0.002 0.000 0.298 226 F C 2.434 178.277 175.800 0.071 0.000 1.088 226 F CA 0.835 58.875 58.000 0.068 0.000 1.358 226 F CB -0.206 38.818 39.000 0.039 0.000 1.040 226 F HN 0.548 nan 8.300 nan 0.000 0.505 227 A N 0.491 123.444 122.820 0.221 0.000 1.877 227 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 227 A C 2.226 179.874 177.584 0.105 0.000 1.186 227 A CA 2.191 54.315 52.037 0.144 0.000 0.620 227 A CB -1.341 17.726 19.000 0.112 0.000 0.822 227 A HN 0.363 nan 8.150 nan 0.000 0.443 228 E N -0.291 119.960 120.200 0.086 0.000 2.058 228 E HA -0.027 4.321 4.350 -0.002 0.000 0.194 228 E C 2.328 178.963 176.600 0.059 0.000 0.997 228 E CA 2.161 58.590 56.400 0.047 0.000 0.801 228 E CB -1.246 28.459 29.700 0.009 0.000 0.746 228 E HN 1.056 nan 8.360 nan 0.000 0.450 229 A N 0.582 123.447 122.820 0.074 0.000 1.940 229 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 229 A C 2.380 180.035 177.584 0.119 0.000 1.176 229 A CA 1.746 53.836 52.037 0.087 0.000 0.631 229 A CB -0.363 18.689 19.000 0.087 0.000 0.814 229 A HN 0.434 nan 8.150 nan 0.000 0.446 230 R N -0.709 119.874 120.500 0.137 0.000 2.120 230 R HA -0.068 4.270 4.340 -0.002 0.000 0.234 230 R C 1.977 178.338 176.300 0.102 0.000 1.123 230 R CA 1.272 57.450 56.100 0.130 0.000 0.975 230 R CB -0.431 29.946 30.300 0.128 0.000 0.866 230 R HN 0.428 nan 8.270 nan 0.000 0.446 231 V N 1.234 121.197 119.914 0.082 0.000 2.343 231 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 231 V C 2.191 178.324 176.094 0.066 0.000 1.051 231 V CA 1.752 64.091 62.300 0.064 0.000 1.036 231 V CB -0.352 31.497 31.823 0.043 0.000 0.654 231 V HN 0.282 nan 8.190 nan 0.000 0.451 232 I N 0.054 120.665 120.570 0.070 0.000 2.202 232 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 232 I C 2.492 178.662 176.117 0.090 0.000 1.091 232 I CA 1.753 63.095 61.300 0.069 0.000 1.368 232 I CB -0.644 37.397 38.000 0.068 0.000 1.058 232 I HN 0.398 nan 8.210 nan 0.000 0.410 233 N N 0.738 119.512 118.700 0.124 0.000 2.094 233 N HA -0.280 4.459 4.740 -0.002 0.000 0.191 233 N C 1.927 177.507 175.510 0.116 0.000 1.023 233 N CA 1.699 54.850 53.050 0.167 0.000 0.857 233 N CB 0.016 38.619 38.487 0.193 0.000 1.013 233 N HN 0.461 nan 8.380 nan 0.000 0.426 234 Q N 0.183 120.049 119.800 0.110 0.000 2.124 234 Q HA -0.117 4.221 4.340 -0.002 0.000 0.202 234 Q C 2.165 178.269 176.000 0.172 0.000 0.977 234 Q CA 1.085 56.958 55.803 0.117 0.000 0.850 234 Q CB -0.056 28.749 28.738 0.111 0.000 0.901 234 Q HN 0.294 nan 8.270 nan 0.000 0.429 235 R N 0.310 120.897 120.500 0.144 0.000 2.096 235 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 235 R C 1.634 178.031 176.300 0.160 0.000 1.127 235 R CA 0.988 57.194 56.100 0.175 0.000 0.968 235 R CB 0.072 30.409 30.300 0.062 0.000 0.861 235 R HN 0.235 nan 8.270 nan 0.000 0.440 236 L N -0.223 120.989 121.223 -0.019 0.000 2.567 236 L HA 0.062 4.401 4.340 -0.002 0.000 0.225 236 L C 2.003 178.580 176.870 -0.488 0.000 1.119 236 L CA -0.240 54.449 54.840 -0.251 0.000 0.871 236 L CB -0.039 41.799 42.059 -0.368 0.000 1.036 236 L HN 0.229 nan 8.230 nan 0.000 0.459 237 M N 1.340 120.790 119.600 -0.249 0.000 2.117 237 M HA -0.051 4.427 4.480 -0.002 0.000 0.262 237 M C -0.791 175.446 176.300 -0.106 0.000 1.065 237 M CA 2.042 57.271 55.300 -0.119 0.000 1.114 237 M CB -1.052 31.560 32.600 0.020 0.000 1.361 237 M HN -0.086 nan 8.290 nan 0.000 0.408 238 P HA -0.138 nan 4.420 nan 0.000 0.216 238 P C 1.725 178.994 177.300 -0.051 0.000 1.150 238 P CA 1.370 64.376 63.100 -0.157 0.000 0.837 238 P CB -0.207 31.302 31.700 -0.318 0.000 0.786 239 L N -1.755 119.428 121.223 -0.067 0.000 2.056 239 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 239 L C 2.626 179.569 176.870 0.121 0.000 1.078 239 L CA 1.410 56.253 54.840 0.006 0.000 0.749 239 L CB -1.085 40.964 42.059 -0.016 0.000 0.901 239 L HN 0.113 nan 8.230 nan 0.000 0.433 240 H N -0.105 119.030 119.070 0.109 0.000 2.390 240 H HA -0.168 4.386 4.556 -0.002 0.000 0.298 240 H C 1.996 177.455 175.328 0.219 0.000 1.106 240 H CA 1.749 57.892 56.048 0.158 0.000 1.297 240 H CB -0.509 29.314 29.762 0.101 0.000 1.375 240 H HN 0.496 nan 8.280 nan 0.000 0.509 241 N N -0.065 118.794 118.700 0.265 0.000 2.258 241 N HA -0.068 4.671 4.740 -0.002 0.000 0.183 241 N C 1.657 177.309 175.510 0.236 0.000 1.029 241 N CA 0.345 53.522 53.050 0.211 0.000 0.857 241 N CB 0.293 38.844 38.487 0.107 0.000 1.008 241 N HN 0.009 nan 8.380 nan 0.000 0.433 242 K N 1.115 121.601 120.400 0.144 0.000 2.432 242 K HA 0.083 4.402 4.320 -0.002 0.000 0.196 242 K C 1.442 178.082 176.600 0.067 0.000 1.038 242 K CA 0.327 56.670 56.287 0.093 0.000 0.986 242 K CB -0.239 32.286 32.500 0.042 0.000 0.782 242 K HN 0.296 nan 8.250 nan 0.000 0.485 243 L N -0.167 121.093 121.223 0.062 0.000 2.633 243 L HA -0.032 4.306 4.340 -0.002 0.000 0.235 243 L C 0.607 177.195 176.870 -0.469 0.000 1.163 243 L CA 0.682 55.425 54.840 -0.162 0.000 0.859 243 L CB -0.247 41.693 42.059 -0.198 0.000 0.973 243 L HN 0.014 nan 8.230 nan 0.000 0.451 244 F N -2.942 117.032 119.950 0.041 0.000 2.735 244 F HA 0.124 4.650 4.527 -0.002 0.000 0.304 244 F C 1.496 177.305 175.800 0.016 0.000 1.119 244 F CA -0.101 57.917 58.000 0.029 0.000 1.280 244 F CB 0.132 39.151 39.000 0.032 0.000 0.994 244 F HN -0.270 nan 8.300 nan 0.000 0.520 245 V N -0.036 119.938 119.914 0.100 0.000 2.490 245 V HA -0.113 4.005 4.120 -0.002 0.000 0.250 245 V C 0.836 176.948 176.094 0.031 0.000 1.061 245 V CA 1.894 64.228 62.300 0.056 0.000 1.064 245 V CB -0.050 31.781 31.823 0.012 0.000 0.670 245 V HN 0.279 nan 8.190 nan 0.000 0.461 246 E N -0.511 119.696 120.200 0.010 0.000 2.359 246 E HA 0.413 4.762 4.350 -0.002 0.000 0.266 246 E C -2.724 173.884 176.600 0.014 0.000 0.920 246 E CA -2.495 53.907 56.400 0.003 0.000 0.788 246 E CB 1.640 31.322 29.700 -0.030 0.000 1.279 246 E HN 0.086 nan 8.360 nan 0.000 0.438 247 P HA -0.095 nan 4.420 nan 0.000 0.264 247 P C -0.694 176.604 177.300 -0.002 0.000 1.193 247 P CA 0.259 63.384 63.100 0.041 0.000 0.763 247 P CB 0.269 31.987 31.700 0.029 0.000 0.810 248 N N 4.756 123.455 118.700 -0.002 0.000 2.458 248 N HA 0.007 4.745 4.740 -0.002 0.000 0.258 248 N C -1.669 173.825 175.510 -0.026 0.000 1.219 248 N CA -0.945 52.047 53.050 -0.097 0.000 0.902 248 N CB 0.491 38.918 38.487 -0.101 0.000 1.076 248 N HN 0.265 nan 8.380 nan 0.000 0.455 249 P HA 0.213 nan 4.420 nan 0.000 0.257 249 P C 0.971 178.244 177.300 -0.044 0.000 1.737 249 P CA -0.092 62.967 63.100 -0.068 0.000 1.130 249 P CB 0.059 31.735 31.700 -0.040 0.000 1.572 250 I N 1.116 121.665 120.570 -0.035 0.000 2.127 250 I HA -0.168 4.000 4.170 -0.002 0.000 0.241 250 I C -0.579 175.551 176.117 0.023 0.000 1.075 250 I CA 1.750 63.048 61.300 -0.004 0.000 1.334 250 I CB -1.909 36.082 38.000 -0.014 0.000 1.040 250 I HN 0.083 nan 8.210 nan 0.000 0.405 251 P HA -0.132 nan 4.420 nan 0.000 0.216 251 P C 1.986 179.333 177.300 0.079 0.000 1.153 251 P CA 1.065 64.181 63.100 0.026 0.000 0.848 251 P CB 0.049 31.714 31.700 -0.057 0.000 0.787 252 V N -0.155 119.750 119.914 -0.017 0.000 2.548 252 V HA -0.186 3.932 4.120 -0.002 0.000 0.249 252 V C 2.079 178.180 176.094 0.011 0.000 1.055 252 V CA 1.810 64.103 62.300 -0.011 0.000 1.065 252 V CB -0.794 30.990 31.823 -0.065 0.000 0.681 252 V HN 0.024 nan 8.190 nan 0.000 0.462 253 K N -1.288 119.126 120.400 0.024 0.000 2.057 253 K HA -0.231 4.087 4.320 -0.002 0.000 0.206 253 K C 1.852 178.476 176.600 0.040 0.000 1.050 253 K CA 2.023 58.322 56.287 0.021 0.000 0.935 253 K CB -0.361 32.155 32.500 0.026 0.000 0.715 253 K HN 0.682 nan 8.250 nan 0.000 0.439 254 W N 1.527 122.797 121.300 -0.051 0.000 2.358 254 W HA -0.226 4.432 4.660 -0.002 0.000 0.303 254 W C 2.117 178.607 176.519 -0.048 0.000 1.208 254 W CA 2.180 59.498 57.345 -0.045 0.000 1.274 254 W CB -0.321 29.115 29.460 -0.040 0.000 1.138 254 W HN 0.081 nan 8.180 nan 0.000 0.515 255 A N -0.425 122.408 122.820 0.022 0.000 1.902 255 A HA -0.248 4.070 4.320 -0.002 0.000 0.217 255 A C 2.003 179.426 177.584 -0.270 0.000 1.181 255 A CA 1.951 53.895 52.037 -0.154 0.000 0.623 255 A CB -1.533 17.486 19.000 0.032 0.000 0.818 255 A HN 0.416 nan 8.150 nan 0.000 0.443 256 C N -0.706 118.482 119.300 -0.188 0.000 2.413 256 C HA -0.106 4.352 4.460 -0.002 0.000 0.276 256 C C 2.729 177.559 174.990 -0.266 0.000 1.248 256 C CA 1.462 60.355 59.018 -0.208 0.000 1.742 256 C CB -0.987 26.669 27.740 -0.139 0.000 2.017 256 C HN 0.736 nan 8.230 nan 0.000 0.481 257 K N 0.835 121.053 120.400 -0.303 0.000 2.057 257 K HA -0.201 4.117 4.320 -0.002 0.000 0.207 257 K C 1.982 178.334 176.600 -0.412 0.000 1.049 257 K CA 1.799 57.895 56.287 -0.317 0.000 0.931 257 K CB -0.217 32.103 32.500 -0.301 0.000 0.714 257 K HN 0.357 nan 8.250 nan 0.000 0.440 258 E N 0.905 120.713 120.200 -0.654 0.000 2.153 258 E HA -0.122 4.226 4.350 -0.002 0.000 0.194 258 E C 1.632 178.012 176.600 -0.366 0.000 0.988 258 E CA 1.127 57.141 56.400 -0.643 0.000 0.811 258 E CB -0.071 28.986 29.700 -1.071 0.000 0.746 258 E HN 0.377 nan 8.360 nan 0.000 0.466 259 L N -1.148 119.882 121.223 -0.321 0.000 2.599 259 L HA 0.209 4.547 4.340 -0.002 0.000 0.230 259 L C 1.401 178.141 176.870 -0.216 0.000 1.141 259 L CA 0.379 55.077 54.840 -0.236 0.000 0.877 259 L CB -0.186 41.731 42.059 -0.236 0.000 1.009 259 L HN 0.407 nan 8.230 nan 0.000 0.447 260 G N 0.132 108.801 108.800 -0.218 0.000 2.143 260 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 260 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 260 G C 0.760 175.552 174.900 -0.180 0.000 0.991 260 G CA 0.388 45.383 45.100 -0.175 0.000 0.689 260 G HN 0.351 nan 8.290 nan 0.000 0.522 261 L N -0.582 120.505 121.223 -0.227 0.000 2.270 261 L HA 0.312 4.650 4.340 -0.002 0.000 0.210 261 L C 1.523 178.294 176.870 -0.165 0.000 1.104 261 L CA 1.267 55.960 54.840 -0.245 0.000 0.804 261 L CB 0.074 41.914 42.059 -0.366 0.000 0.937 261 L HN 0.514 nan 8.230 nan 0.000 0.450 262 V N -5.603 114.223 119.914 -0.147 0.000 3.040 262 V HA 0.704 4.822 4.120 -0.002 0.000 0.312 262 V C 0.618 176.654 176.094 -0.096 0.000 1.115 262 V CA -0.382 61.857 62.300 -0.102 0.000 0.998 262 V CB 1.550 33.323 31.823 -0.085 0.000 1.042 262 V HN -0.091 nan 8.190 nan 0.000 0.433 263 A N 1.857 124.637 122.820 -0.068 0.000 1.930 263 A HA 0.363 4.682 4.320 -0.002 0.000 0.215 263 A C 1.304 178.856 177.584 -0.053 0.000 1.176 263 A CA 1.650 53.653 52.037 -0.057 0.000 0.632 263 A CB -0.443 18.534 19.000 -0.039 0.000 0.819 263 A HN 1.796 nan 8.150 nan 0.000 0.445 264 T N -2.666 111.861 114.554 -0.045 0.000 2.883 264 T HA 0.450 4.798 4.350 -0.002 0.000 0.301 264 T C -0.845 173.840 174.700 -0.026 0.000 1.158 264 T CA 0.061 62.143 62.100 -0.030 0.000 1.007 264 T CB 1.872 70.733 68.868 -0.011 0.000 1.186 264 T HN 0.145 nan 8.240 nan 0.000 0.499 265 D N 0.351 120.751 120.400 -0.001 0.000 2.427 265 D HA 0.161 4.799 4.640 -0.002 0.000 0.224 265 D C 0.279 176.601 176.300 0.038 0.000 1.157 265 D CA -0.276 53.740 54.000 0.027 0.000 0.828 265 D CB -0.472 40.382 40.800 0.090 0.000 0.974 265 D HN 0.517 nan 8.370 nan 0.000 0.498 266 T N 0.963 115.530 114.554 0.021 0.000 2.934 266 T HA 0.317 4.665 4.350 -0.002 0.000 0.306 266 T C 0.261 174.970 174.700 0.014 0.000 1.042 266 T CA 0.166 62.277 62.100 0.018 0.000 1.145 266 T CB 0.586 69.460 68.868 0.011 0.000 0.982 266 T HN 0.078 nan 8.240 nan 0.000 0.544 267 L N 2.138 123.369 121.223 0.013 0.000 2.257 267 L HA 0.636 4.974 4.340 -0.002 0.000 0.257 267 L C 0.330 177.203 176.870 0.004 0.000 1.033 267 L CA -1.179 53.665 54.840 0.007 0.000 0.835 267 L CB 1.351 43.414 42.059 0.006 0.000 1.398 267 L HN 0.389 nan 8.230 nan 0.000 0.429 268 R N 0.318 120.818 120.500 0.001 0.000 2.474 268 R HA 0.599 4.938 4.340 -0.002 0.000 0.295 268 R C -1.039 175.259 176.300 -0.004 0.000 0.980 268 R CA -0.878 55.222 56.100 -0.000 0.000 0.934 268 R CB 1.143 31.443 30.300 0.001 0.000 1.101 268 R HN 0.411 nan 8.270 nan 0.000 0.469 269 L N 4.320 125.541 121.223 -0.004 0.000 2.514 269 L HA 0.023 4.361 4.340 -0.002 0.000 0.280 269 L C -0.972 175.891 176.870 -0.012 0.000 1.223 269 L CA -0.766 54.070 54.840 -0.008 0.000 0.864 269 L CB 0.376 42.430 42.059 -0.007 0.000 1.118 269 L HN 0.502 nan 8.230 nan 0.000 0.494 270 P HA 0.060 nan 4.420 nan 0.000 0.257 270 P C -0.065 177.228 177.300 -0.012 0.000 1.325 270 P CA 0.043 63.133 63.100 -0.015 0.000 0.850 270 P CB 0.407 32.094 31.700 -0.021 0.000 1.324 271 M N 1.156 120.749 119.600 -0.010 0.000 2.228 271 M HA 0.173 4.651 4.480 -0.002 0.000 0.351 271 M C 0.906 177.203 176.300 -0.005 0.000 1.233 271 M CA 0.662 55.958 55.300 -0.007 0.000 1.129 271 M CB 0.293 32.890 32.600 -0.005 0.000 1.604 271 M HN -0.000 nan 8.290 nan 0.000 0.457 272 T N 1.005 115.556 114.554 -0.006 0.000 2.916 272 T HA 0.768 5.117 4.350 -0.002 0.000 0.292 272 T C -2.756 171.941 174.700 -0.005 0.000 1.064 272 T CA -2.001 60.096 62.100 -0.006 0.000 1.011 272 T CB 1.460 70.322 68.868 -0.009 0.000 1.152 272 T HN 0.305 nan 8.240 nan 0.000 0.510 273 P HA 0.209 nan 4.420 nan 0.000 0.267 273 P C 0.067 177.350 177.300 -0.029 0.000 1.200 273 P CA -0.524 62.576 63.100 -0.000 0.000 0.772 273 P CB 0.247 31.950 31.700 0.005 0.000 0.855 274 I N 1.845 122.387 120.570 -0.047 0.000 2.815 274 I HA -0.025 4.144 4.170 -0.002 0.000 0.291 274 I C 0.862 176.890 176.117 -0.149 0.000 1.209 274 I CA 0.232 61.459 61.300 -0.123 0.000 1.431 274 I CB 0.522 38.388 38.000 -0.223 0.000 1.351 274 I HN 0.453 nan 8.210 nan 0.000 0.585 275 T N 2.290 116.758 114.554 -0.142 0.000 2.813 275 T HA 0.096 4.445 4.350 -0.002 0.000 0.297 275 T C 0.882 175.471 174.700 -0.185 0.000 1.036 275 T CA -0.559 61.463 62.100 -0.129 0.000 1.044 275 T CB 0.923 69.734 68.868 -0.094 0.000 0.993 275 T HN 0.603 nan 8.240 nan 0.000 0.535 276 D N 0.692 121.007 120.400 -0.142 0.000 2.123 276 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 276 D C 2.232 178.434 176.300 -0.165 0.000 0.992 276 D CA 1.663 55.572 54.000 -0.151 0.000 0.833 276 D CB -0.675 40.070 40.800 -0.091 0.000 0.954 276 D HN 0.623 nan 8.370 nan 0.000 0.455 277 S N -0.185 115.440 115.700 -0.125 0.000 2.368 277 S HA -0.111 4.357 4.470 -0.002 0.000 0.225 277 S C 2.128 176.641 174.600 -0.146 0.000 1.030 277 S CA 1.841 59.975 58.200 -0.110 0.000 0.999 277 S CB -0.582 62.573 63.200 -0.075 0.000 0.844 277 S HN 0.328 nan 8.310 nan 0.000 0.459 278 G N 1.439 110.133 108.800 -0.176 0.000 2.446 278 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 278 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 278 G C 1.603 176.289 174.900 -0.356 0.000 1.168 278 G CA 0.623 45.597 45.100 -0.212 0.000 0.771 278 G HN 0.537 nan 8.290 nan 0.000 0.551 279 R N 0.111 120.279 120.500 -0.554 0.000 2.096 279 R HA -0.086 4.252 4.340 -0.002 0.000 0.240 279 R C 2.521 178.489 176.300 -0.552 0.000 1.139 279 R CA 1.456 56.953 56.100 -1.005 0.000 0.952 279 R CB -0.226 29.509 30.300 -0.942 0.000 0.854 279 R HN 0.263 nan 8.270 nan 0.000 0.436 280 E N -0.088 119.943 120.200 -0.280 0.000 2.106 280 E HA -0.098 4.250 4.350 -0.002 0.000 0.192 280 E C 2.077 178.634 176.600 -0.071 0.000 0.984 280 E CA 1.323 57.651 56.400 -0.119 0.000 0.806 280 E CB -0.422 29.231 29.700 -0.079 0.000 0.750 280 E HN 0.291 nan 8.360 nan 0.000 0.458 281 T N 1.329 115.828 114.554 -0.093 0.000 2.684 281 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 281 T C 2.127 176.818 174.700 -0.016 0.000 1.036 281 T CA 1.565 63.636 62.100 -0.048 0.000 1.148 281 T CB -0.266 68.568 68.868 -0.056 0.000 0.863 281 T HN -0.019 nan 8.240 nan 0.000 0.436 282 V N 1.275 121.168 119.914 -0.035 0.000 2.427 282 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 282 V C 2.562 178.769 176.094 0.187 0.000 1.051 282 V CA 1.600 63.947 62.300 0.078 0.000 1.048 282 V CB -0.640 31.260 31.823 0.129 0.000 0.666 282 V HN 0.351 nan 8.190 nan 0.000 0.456 283 R N 0.499 121.129 120.500 0.217 0.000 2.091 283 R HA -0.210 4.129 4.340 -0.002 0.000 0.238 283 R C 2.297 178.681 176.300 0.140 0.000 1.136 283 R CA 1.843 58.100 56.100 0.261 0.000 0.959 283 R CB -0.470 29.983 30.300 0.256 0.000 0.856 283 R HN 0.485 nan 8.270 nan 0.000 0.437 284 A N 0.546 123.420 122.820 0.092 0.000 1.902 284 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 284 A C 2.345 179.984 177.584 0.092 0.000 1.181 284 A CA 1.707 53.791 52.037 0.077 0.000 0.623 284 A CB -0.757 18.272 19.000 0.049 0.000 0.818 284 A HN 0.556 nan 8.150 nan 0.000 0.443 285 A N -0.375 122.488 122.820 0.073 0.000 1.930 285 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 285 A C 2.157 179.797 177.584 0.094 0.000 1.175 285 A CA 1.396 53.468 52.037 0.059 0.000 0.627 285 A CB -0.545 18.473 19.000 0.028 0.000 0.815 285 A HN 0.471 nan 8.150 nan 0.000 0.443 286 L N -0.571 120.711 121.223 0.099 0.000 2.046 286 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 286 L C 2.806 179.722 176.870 0.077 0.000 1.077 286 L CA 1.767 56.656 54.840 0.081 0.000 0.747 286 L CB -0.544 41.561 42.059 0.076 0.000 0.896 286 L HN 0.419 nan 8.230 nan 0.000 0.432 287 K N -1.008 119.444 120.400 0.087 0.000 2.032 287 K HA -0.260 4.059 4.320 -0.002 0.000 0.209 287 K C 2.289 178.935 176.600 0.077 0.000 1.048 287 K CA 1.681 58.010 56.287 0.070 0.000 0.927 287 K CB -0.741 31.801 32.500 0.069 0.000 0.712 287 K HN 0.532 nan 8.250 nan 0.000 0.441 288 H N -0.386 118.692 119.070 0.014 0.000 2.387 288 H HA 0.074 4.628 4.556 -0.002 0.000 0.299 288 H C 1.793 177.121 175.328 0.000 0.000 1.090 288 H CA 1.791 57.843 56.048 0.007 0.000 1.332 288 H CB -0.279 29.486 29.762 0.006 0.000 1.386 288 H HN 0.420 nan 8.280 nan 0.000 0.516 289 A N -0.191 122.724 122.820 0.159 0.000 2.206 289 A HA 0.187 4.505 4.320 -0.002 0.000 0.211 289 A C 1.841 179.440 177.584 0.025 0.000 1.158 289 A CA 1.049 53.139 52.037 0.089 0.000 0.761 289 A CB -0.548 18.495 19.000 0.072 0.000 0.801 289 A HN 0.640 nan 8.150 nan 0.000 0.473 290 G N -1.304 107.502 108.800 0.010 0.000 2.160 290 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.244 290 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.244 290 G C 0.544 175.447 174.900 0.004 0.000 1.022 290 G CA 0.507 45.604 45.100 -0.005 0.000 0.741 290 G HN 0.478 nan 8.290 nan 0.000 0.508 291 L N -1.420 119.811 121.223 0.013 0.000 2.515 291 L HA 0.461 4.800 4.340 -0.002 0.000 0.223 291 L C 1.649 178.513 176.870 -0.010 0.000 1.079 291 L CA 0.234 55.077 54.840 0.006 0.000 0.857 291 L CB 0.030 42.095 42.059 0.011 0.000 1.050 291 L HN 0.240 nan 8.230 nan 0.000 0.476 292 L N 0.000 121.222 121.223 -0.001 0.000 2.949 292 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 292 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 292 L CB 0.000 42.063 42.059 0.007 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502