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 1s5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILFNVPSRTG 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 0.000 175.772 176.300 -0.880 0.000 1.140 1 M CA 0.000 54.844 55.300 -0.761 0.000 0.988 1 M CB 0.000 32.391 32.600 -0.349 0.000 1.302 2 F N 0.958 120.865 119.950 -0.073 0.000 2.810 2 F HA 0.437 4.964 4.527 0.000 0.000 0.353 2 F C 0.228 175.989 175.800 -0.065 0.000 1.227 2 F CA -0.323 57.626 58.000 -0.085 0.000 1.210 2 F CB 1.197 40.130 39.000 -0.112 0.000 1.039 2 F HN 0.382 nan 8.300 nan 0.000 0.509 3 T N -0.618 113.958 114.554 0.037 0.000 2.883 3 T HA 0.641 4.991 4.350 0.000 0.000 0.301 3 T C 0.157 174.871 174.700 0.024 0.000 1.158 3 T CA 0.256 62.386 62.100 0.051 0.000 1.007 3 T CB 1.587 70.472 68.868 0.028 0.000 1.186 3 T HN 0.617 nan 8.240 nan 0.000 0.499 4 G N 2.003 110.833 108.800 0.050 0.000 2.525 4 G HA2 -0.174 3.786 3.960 0.000 0.000 0.248 4 G HA3 -0.174 3.786 3.960 0.000 0.000 0.248 4 G C 0.014 174.925 174.900 0.019 0.000 1.238 4 G CA 0.078 45.197 45.100 0.032 0.000 0.926 4 G HN 1.186 nan 8.290 nan 0.000 0.574 5 S N 0.143 115.846 115.700 0.006 0.000 2.411 5 S HA 0.638 5.108 4.470 0.000 0.000 0.294 5 S C 0.114 174.698 174.600 -0.028 0.000 1.115 5 S CA -0.504 57.697 58.200 0.001 0.000 1.071 5 S CB -0.344 62.867 63.200 0.018 0.000 0.967 5 S HN 0.641 nan 8.310 nan 0.000 0.488 6 I N 5.018 125.561 120.570 -0.044 0.000 2.362 6 I HA 0.359 4.529 4.170 0.000 0.000 0.289 6 I C -0.074 175.985 176.117 -0.096 0.000 0.994 6 I CA -0.817 60.435 61.300 -0.079 0.000 1.158 6 I CB 1.909 39.866 38.000 -0.071 0.000 1.315 6 I HN 0.310 nan 8.210 nan 0.000 0.451 7 V N 6.841 126.659 119.914 -0.160 0.000 2.488 7 V HA 0.478 4.599 4.120 0.000 0.000 0.277 7 V C 0.670 176.675 176.094 -0.148 0.000 1.046 7 V CA -0.333 61.864 62.300 -0.171 0.000 0.986 7 V CB 1.280 32.874 31.823 -0.382 0.000 0.989 7 V HN 0.839 nan 8.190 nan 0.000 0.475 8 A N 8.062 130.829 122.820 -0.089 0.000 2.805 8 A HA 0.384 4.704 4.320 0.000 0.000 0.301 8 A C 0.084 177.636 177.584 -0.052 0.000 1.557 8 A CA -0.139 51.851 52.037 -0.078 0.000 1.254 8 A CB -0.502 18.463 19.000 -0.057 0.000 1.114 8 A HN 0.901 nan 8.150 nan 0.000 0.553 9 I N 3.376 123.902 120.570 -0.073 0.000 2.575 9 I HA 0.205 4.375 4.170 0.000 0.000 0.285 9 I C 0.655 176.763 176.117 -0.015 0.000 1.085 9 I CA -0.373 60.904 61.300 -0.039 0.000 1.403 9 I CB 1.323 39.287 38.000 -0.060 0.000 1.409 9 I HN 0.550 nan 8.210 nan 0.000 0.557 10 V N 3.559 123.480 119.914 0.011 0.000 2.843 10 V HA 0.163 4.283 4.120 0.000 0.000 0.305 10 V C 0.281 176.373 176.094 -0.003 0.000 1.065 10 V CA -0.296 62.005 62.300 0.002 0.000 1.116 10 V CB 0.744 32.569 31.823 0.004 0.000 0.968 10 V HN 0.766 nan 8.190 nan 0.000 0.487 11 T N 6.708 121.255 114.554 -0.011 0.000 2.997 11 T HA 0.341 4.691 4.350 0.000 0.000 0.311 11 T C -2.323 172.374 174.700 -0.005 0.000 1.079 11 T CA -0.645 61.449 62.100 -0.011 0.000 0.982 11 T CB 0.322 69.177 68.868 -0.021 0.000 1.032 11 T HN 0.807 nan 8.240 nan 0.000 0.581 12 P HA 0.231 nan 4.420 nan 0.000 0.268 12 P C -0.637 176.661 177.300 -0.004 0.000 1.204 12 P CA -0.176 62.920 63.100 -0.008 0.000 0.768 12 P CB 0.644 32.337 31.700 -0.012 0.000 0.842 13 M N 1.934 121.532 119.600 -0.004 0.000 2.591 13 M HA 0.270 4.750 4.480 0.000 0.000 0.306 13 M C 0.512 176.811 176.300 -0.002 0.000 1.190 13 M CA -0.792 54.508 55.300 0.000 0.000 0.889 13 M CB 1.828 34.430 32.600 0.004 0.000 1.728 13 M HN 0.311 nan 8.290 nan 0.000 0.458 14 D N 0.471 120.871 120.400 0.001 0.000 2.398 14 D HA 0.080 4.720 4.640 0.000 0.000 0.264 14 D C 0.391 176.693 176.300 0.003 0.000 1.263 14 D CA -0.100 53.900 54.000 -0.000 0.000 1.037 14 D CB 0.434 41.234 40.800 0.001 0.000 1.101 14 D HN 0.557 nan 8.370 nan 0.000 0.551 15 E N -1.267 118.935 120.200 0.003 0.000 2.274 15 E HA -0.052 4.298 4.350 0.000 0.000 0.194 15 E C 1.322 177.926 176.600 0.007 0.000 0.996 15 E CA 0.938 57.341 56.400 0.006 0.000 0.840 15 E CB -0.079 29.624 29.700 0.005 0.000 0.772 15 E HN 0.394 nan 8.360 nan 0.000 0.491 16 K N -0.734 119.670 120.400 0.006 0.000 2.444 16 K HA 0.175 4.495 4.320 0.000 0.000 0.193 16 K C 0.754 177.358 176.600 0.008 0.000 1.024 16 K CA 0.525 56.816 56.287 0.007 0.000 1.077 16 K CB 0.708 33.212 32.500 0.007 0.000 0.833 16 K HN 0.222 nan 8.250 nan 0.000 0.517 17 G N 1.807 110.612 108.800 0.008 0.000 2.141 17 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 17 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 17 G C -0.463 174.443 174.900 0.010 0.000 0.982 17 G CA -0.183 44.922 45.100 0.009 0.000 0.662 17 G HN 0.405 nan 8.290 nan 0.000 0.527 18 N N -0.712 117.994 118.700 0.010 0.000 2.509 18 N HA 0.496 5.236 4.740 0.000 0.000 0.287 18 N C 0.297 175.814 175.510 0.012 0.000 1.121 18 N CA -0.380 52.678 53.050 0.013 0.000 0.977 18 N CB 2.449 40.944 38.487 0.013 0.000 1.167 18 N HN 0.186 nan 8.380 nan 0.000 0.476 19 V N 1.720 121.643 119.914 0.015 0.000 2.644 19 V HA -0.095 4.025 4.120 0.000 0.000 0.305 19 V C -0.179 175.921 176.094 0.010 0.000 1.053 19 V CA 0.025 62.334 62.300 0.014 0.000 1.186 19 V CB -0.031 31.805 31.823 0.020 0.000 0.895 19 V HN 0.819 nan 8.190 nan 0.000 0.490 20 C N 7.999 127.303 119.300 0.006 0.000 2.203 20 C HA 0.423 4.883 4.460 0.000 0.000 0.325 20 C C 1.636 176.628 174.990 0.004 0.000 1.156 20 C CA -0.524 58.496 59.018 0.002 0.000 1.597 20 C CB -0.402 27.335 27.740 -0.005 0.000 2.148 20 C HN 1.127 nan 8.230 nan 0.000 0.472 21 R N 3.972 124.476 120.500 0.007 0.000 2.091 21 R HA -0.109 4.231 4.340 0.000 0.000 0.238 21 R C 2.084 178.387 176.300 0.006 0.000 1.136 21 R CA 2.125 58.230 56.100 0.009 0.000 0.959 21 R CB -0.137 30.170 30.300 0.011 0.000 0.856 21 R HN 0.846 nan 8.270 nan 0.000 0.437 22 A N -0.052 122.768 122.820 0.000 0.000 1.902 22 A HA -0.122 4.198 4.320 0.000 0.000 0.217 22 A C 2.186 179.765 177.584 -0.009 0.000 1.181 22 A CA 1.892 53.927 52.037 -0.004 0.000 0.623 22 A CB -0.489 18.506 19.000 -0.008 0.000 0.818 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 S N -0.652 115.040 115.700 -0.013 0.000 2.383 23 S HA -0.097 4.373 4.470 0.000 0.000 0.227 23 S C 1.817 176.411 174.600 -0.009 0.000 1.026 23 S CA 1.294 59.481 58.200 -0.022 0.000 0.981 23 S CB -0.330 62.854 63.200 -0.028 0.000 0.818 23 S HN 0.483 nan 8.310 nan 0.000 0.472 24 L N 2.246 123.471 121.223 0.004 0.000 2.093 24 L HA 0.059 4.399 4.340 0.000 0.000 0.208 24 L C 2.104 178.993 176.870 0.031 0.000 1.085 24 L CA 1.768 56.620 54.840 0.020 0.000 0.755 24 L CB -0.569 41.502 42.059 0.019 0.000 0.904 24 L HN 0.150 nan 8.230 nan 0.000 0.435 25 K N -0.219 120.194 120.400 0.021 0.000 2.026 25 K HA -0.275 4.045 4.320 0.000 0.000 0.208 25 K C 2.319 178.937 176.600 0.029 0.000 1.048 25 K CA 1.856 58.158 56.287 0.024 0.000 0.929 25 K CB -0.180 32.328 32.500 0.014 0.000 0.713 25 K HN 0.286 nan 8.250 nan 0.000 0.439 26 K N 0.758 121.166 120.400 0.013 0.000 2.032 26 K HA -0.141 4.179 4.320 0.000 0.000 0.209 26 K C 2.110 178.727 176.600 0.027 0.000 1.048 26 K CA 1.582 57.871 56.287 0.004 0.000 0.927 26 K CB -0.137 32.344 32.500 -0.031 0.000 0.712 26 K HN 0.174 nan 8.250 nan 0.000 0.441 27 L N 0.501 121.745 121.223 0.035 0.000 2.046 27 L HA -0.182 4.158 4.340 0.000 0.000 0.208 27 L C 2.392 179.394 176.870 0.220 0.000 1.077 27 L CA 1.159 56.059 54.840 0.101 0.000 0.747 27 L CB -0.362 41.772 42.059 0.125 0.000 0.896 27 L HN 0.240 nan 8.230 nan 0.000 0.432 28 I N -0.434 120.235 120.570 0.165 0.000 2.286 28 I HA -0.254 3.916 4.170 0.000 0.000 0.245 28 I C 2.110 178.298 176.117 0.118 0.000 1.104 28 I CA 1.029 62.425 61.300 0.161 0.000 1.397 28 I CB -0.363 37.689 38.000 0.087 0.000 1.072 28 I HN 0.220 nan 8.210 nan 0.000 0.417 29 D N 0.211 120.660 120.400 0.082 0.000 2.149 29 D HA -0.259 4.381 4.640 0.000 0.000 0.198 29 D C 1.904 178.240 176.300 0.059 0.000 0.990 29 D CA 1.466 55.499 54.000 0.056 0.000 0.839 29 D CB -0.350 40.475 40.800 0.043 0.000 0.948 29 D HN 0.407 nan 8.370 nan 0.000 0.460 30 Y N 1.109 121.360 120.300 -0.081 0.000 2.200 30 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 30 Y C 2.341 178.123 175.900 -0.196 0.000 1.137 30 Y CA 1.676 59.678 58.100 -0.163 0.000 1.163 30 Y CB -0.309 38.003 38.460 -0.246 0.000 0.988 30 Y HN 0.107 nan 8.280 nan 0.000 0.518 31 H N -1.051 117.960 119.070 -0.097 0.000 2.423 31 H HA -0.090 4.466 4.556 0.000 0.000 0.297 31 H C 2.491 177.725 175.328 -0.156 0.000 1.075 31 H CA 1.627 57.558 56.048 -0.195 0.000 1.342 31 H CB -0.395 29.331 29.762 -0.059 0.000 1.395 31 H HN 0.345 nan 8.280 nan 0.000 0.530 32 V N 1.092 121.010 119.914 0.007 0.000 2.307 32 V HA -0.211 3.909 4.120 0.000 0.000 0.245 32 V C 2.778 178.838 176.094 -0.057 0.000 1.045 32 V CA 1.590 63.880 62.300 -0.018 0.000 1.024 32 V CB -0.918 30.903 31.823 -0.004 0.000 0.651 32 V HN 0.442 nan 8.190 nan 0.000 0.449 33 A N -0.789 121.982 122.820 -0.082 0.000 2.015 33 A HA -0.125 4.195 4.320 0.000 0.000 0.219 33 A C 2.287 179.789 177.584 -0.137 0.000 1.163 33 A CA 1.867 53.850 52.037 -0.090 0.000 0.646 33 A CB -0.358 18.602 19.000 -0.067 0.000 0.806 33 A HN 0.504 nan 8.150 nan 0.000 0.448 34 S N -1.648 113.911 115.700 -0.235 0.000 2.575 34 S HA 0.371 4.841 4.470 0.000 0.000 0.215 34 S C 1.309 175.821 174.600 -0.147 0.000 0.966 34 S CA 0.644 58.688 58.200 -0.260 0.000 0.911 34 S CB 0.195 63.070 63.200 -0.542 0.000 0.780 34 S HN 1.555 nan 8.310 nan 0.000 0.514 35 G N 2.071 110.811 108.800 -0.100 0.000 2.136 35 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 35 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 35 G C 0.117 174.991 174.900 -0.043 0.000 0.989 35 G CA 0.212 45.276 45.100 -0.060 0.000 0.682 35 G HN 0.450 nan 8.290 nan 0.000 0.522 36 T N 1.191 115.726 114.554 -0.032 0.000 2.908 36 T HA 0.354 4.705 4.350 0.000 0.000 0.301 36 T C 1.747 176.419 174.700 -0.046 0.000 1.019 36 T CA 0.637 62.728 62.100 -0.014 0.000 1.152 36 T CB 1.280 70.175 68.868 0.046 0.000 0.966 36 T HN 0.284 nan 8.240 nan 0.000 0.540 37 S N 1.816 117.481 115.700 -0.058 0.000 2.387 37 S HA 0.276 4.746 4.470 0.000 0.000 0.226 37 S C 0.952 175.484 174.600 -0.113 0.000 1.026 37 S CA 0.610 58.761 58.200 -0.080 0.000 0.972 37 S CB 0.019 63.174 63.200 -0.075 0.000 0.814 37 S HN 0.978 nan 8.310 nan 0.000 0.477 38 A N -0.081 122.668 122.820 -0.118 0.000 2.586 38 A HA 0.722 5.042 4.320 0.000 0.000 0.290 38 A C -1.845 175.647 177.584 -0.153 0.000 1.086 38 A CA -0.770 51.184 52.037 -0.138 0.000 0.665 38 A CB 0.678 19.581 19.000 -0.162 0.000 1.279 38 A HN 0.174 nan 8.150 nan 0.000 0.423 39 I N 0.999 121.480 120.570 -0.147 0.000 2.418 39 I HA 0.380 4.550 4.170 0.000 0.000 0.287 39 I C -0.726 175.316 176.117 -0.125 0.000 1.008 39 I CA -0.952 60.248 61.300 -0.167 0.000 1.104 39 I CB 1.942 39.852 38.000 -0.149 0.000 1.264 39 I HN 0.324 nan 8.210 nan 0.000 0.438 40 V N 5.266 125.105 119.914 -0.124 0.000 2.389 40 V HA 0.127 4.247 4.120 0.000 0.000 0.264 40 V C 0.493 176.527 176.094 -0.099 0.000 1.049 40 V CA 0.003 62.241 62.300 -0.105 0.000 0.932 40 V CB 1.185 32.940 31.823 -0.113 0.000 1.011 40 V HN 0.773 nan 8.190 nan 0.000 0.475 41 S N 4.185 119.827 115.700 -0.096 0.000 2.457 41 S HA 0.434 4.904 4.470 0.000 0.000 0.289 41 S C 0.257 174.799 174.600 -0.097 0.000 1.163 41 S CA -0.419 57.728 58.200 -0.088 0.000 1.078 41 S CB 0.852 64.001 63.200 -0.085 0.000 0.987 41 S HN 1.086 nan 8.310 nan 0.000 0.482 42 V N 3.803 123.646 119.914 -0.119 0.000 5.767 42 V HA -0.200 3.920 4.120 0.000 0.000 0.311 42 V C 1.069 177.082 176.094 -0.136 0.000 0.532 42 V CA 1.058 63.229 62.300 -0.216 0.000 0.659 42 V CB -2.655 28.844 31.823 -0.541 0.000 0.353 42 V HN 0.975 nan 8.190 nan 0.000 1.082 43 G N 0.130 108.893 108.800 -0.062 0.000 2.574 43 G HA2 0.433 4.393 3.960 0.000 0.000 0.248 43 G HA3 0.433 4.393 3.960 0.000 0.000 0.248 43 G C 0.958 175.872 174.900 0.022 0.000 1.422 43 G CA 0.469 45.569 45.100 -0.001 0.000 1.051 43 G HN 0.378 nan 8.290 nan 0.000 0.560 44 T N 0.186 114.787 114.554 0.079 0.000 2.746 44 T HA -0.112 4.238 4.350 0.000 0.000 0.267 44 T C 2.575 177.309 174.700 0.056 0.000 1.039 44 T CA 2.026 64.186 62.100 0.100 0.000 1.142 44 T CB -0.426 68.559 68.868 0.196 0.000 0.866 44 T HN 0.402 nan 8.240 nan 0.000 0.444 45 T N 0.837 115.417 114.554 0.042 0.000 2.995 45 T HA 0.052 4.402 4.350 0.000 0.000 0.269 45 T C 1.941 176.641 174.700 -0.000 0.000 1.091 45 T CA 0.984 63.099 62.100 0.025 0.000 1.128 45 T CB -0.309 68.572 68.868 0.021 0.000 0.891 45 T HN 0.485 nan 8.240 nan 0.000 0.492 46 G N 0.577 109.367 108.800 -0.018 0.000 3.181 46 G HA2 0.195 4.155 3.960 0.000 0.000 0.219 46 G HA3 0.195 4.155 3.960 0.000 0.000 0.219 46 G C 0.072 174.945 174.900 -0.045 0.000 1.182 46 G CA -0.327 44.750 45.100 -0.038 0.000 0.791 46 G HN 0.535 nan 8.290 nan 0.000 0.537 47 E N -0.154 120.032 120.200 -0.024 0.000 2.340 47 E HA -0.259 4.091 4.350 0.000 0.000 0.240 47 E C 1.793 178.374 176.600 -0.032 0.000 1.154 47 E CA 0.248 56.637 56.400 -0.018 0.000 0.717 47 E CB -1.469 28.224 29.700 -0.012 0.000 1.250 47 E HN 0.614 nan 8.360 nan 0.000 0.386 48 S N -0.829 114.848 115.700 -0.039 0.000 2.383 48 S HA -0.213 4.257 4.470 0.000 0.000 0.229 48 S C 2.154 176.785 174.600 0.051 0.000 1.030 48 S CA 0.995 59.178 58.200 -0.028 0.000 1.002 48 S CB -0.074 63.147 63.200 0.035 0.000 0.829 48 S HN 0.542 nan 8.310 nan 0.000 0.467 49 A N 1.886 124.714 122.820 0.013 0.000 1.940 49 A HA -0.055 4.265 4.320 0.000 0.000 0.219 49 A C 2.418 180.007 177.584 0.008 0.000 1.176 49 A CA 2.111 54.142 52.037 -0.011 0.000 0.631 49 A CB -1.241 17.725 19.000 -0.058 0.000 0.814 49 A HN 0.869 nan 8.150 nan 0.000 0.446 50 T N -3.243 111.317 114.554 0.011 0.000 3.085 50 T HA 0.566 4.916 4.350 0.000 0.000 0.264 50 T C 0.155 174.871 174.700 0.027 0.000 1.019 50 T CA -0.386 61.721 62.100 0.012 0.000 0.910 50 T CB -0.316 68.553 68.868 0.002 0.000 1.059 50 T HN 0.161 nan 8.240 nan 0.000 0.542 51 L N 3.493 124.743 121.223 0.046 0.000 2.307 51 L HA 0.488 4.828 4.340 0.000 0.000 0.282 51 L C 0.665 177.611 176.870 0.127 0.000 1.051 51 L CA -1.186 53.699 54.840 0.075 0.000 0.804 51 L CB 1.012 43.112 42.059 0.068 0.000 1.197 51 L HN 0.345 nan 8.230 nan 0.000 0.431 52 N N 0.958 119.723 118.700 0.107 0.000 2.381 52 N HA 0.025 4.765 4.740 0.000 0.000 0.254 52 N C 0.545 176.200 175.510 0.242 0.000 1.264 52 N CA -0.644 52.468 53.050 0.104 0.000 0.942 52 N CB 0.820 39.330 38.487 0.039 0.000 1.190 52 N HN 0.654 nan 8.380 nan 0.000 0.495 53 H N -0.896 118.234 119.070 0.099 0.000 2.421 53 H HA -0.117 4.439 4.556 0.000 0.000 0.298 53 H C 0.709 176.075 175.328 0.064 0.000 1.087 53 H CA 0.949 57.041 56.048 0.073 0.000 1.330 53 H CB 0.219 29.976 29.762 -0.010 0.000 1.388 53 H HN 0.622 nan 8.280 nan 0.000 0.526 54 D N 0.503 121.007 120.400 0.173 0.000 2.097 54 D HA -0.120 4.520 4.640 0.000 0.000 0.195 54 D C 1.966 178.343 176.300 0.129 0.000 0.989 54 D CA 1.134 55.199 54.000 0.107 0.000 0.827 54 D CB 0.005 40.847 40.800 0.070 0.000 0.966 54 D HN 0.484 nan 8.370 nan 0.000 0.456 55 E N -0.963 119.324 120.200 0.145 0.000 2.072 55 E HA -0.158 4.192 4.350 0.000 0.000 0.190 55 E C 1.935 178.651 176.600 0.194 0.000 0.982 55 E CA 0.604 57.084 56.400 0.134 0.000 0.803 55 E CB -0.159 29.603 29.700 0.102 0.000 0.755 55 E HN 0.501 nan 8.360 nan 0.000 0.453 56 H N 0.473 119.624 119.070 0.136 0.000 2.265 56 H HA -0.216 4.341 4.556 0.000 0.000 0.293 56 H C 2.094 177.553 175.328 0.219 0.000 1.089 56 H CA 1.720 57.872 56.048 0.173 0.000 1.244 56 H CB 0.038 29.931 29.762 0.219 0.000 1.355 56 H HN 0.199 nan 8.280 nan 0.000 0.485 57 A N 0.540 123.600 122.820 0.401 0.000 1.902 57 A HA -0.203 4.117 4.320 0.000 0.000 0.217 57 A C 2.069 179.812 177.584 0.265 0.000 1.181 57 A CA 1.853 54.092 52.037 0.338 0.000 0.623 57 A CB -0.464 18.556 19.000 0.034 0.000 0.818 57 A HN 0.554 nan 8.150 nan 0.000 0.443 58 D N -0.188 120.318 120.400 0.175 0.000 2.104 58 D HA -0.128 4.512 4.640 0.000 0.000 0.194 58 D C 2.062 178.435 176.300 0.120 0.000 0.994 58 D CA 1.587 55.660 54.000 0.123 0.000 0.830 58 D CB -0.547 40.306 40.800 0.089 0.000 0.959 58 D HN 0.207 nan 8.370 nan 0.000 0.452 59 V N 0.569 120.557 119.914 0.124 0.000 2.343 59 V HA -0.201 3.919 4.120 0.000 0.000 0.247 59 V C 2.624 178.767 176.094 0.082 0.000 1.051 59 V CA 1.027 63.376 62.300 0.082 0.000 1.036 59 V CB -0.405 31.447 31.823 0.048 0.000 0.654 59 V HN 0.064 nan 8.190 nan 0.000 0.451 60 V N -0.672 119.324 119.914 0.136 0.000 2.358 60 V HA -0.262 3.858 4.120 0.000 0.000 0.246 60 V C 2.497 178.643 176.094 0.088 0.000 1.047 60 V CA 1.779 64.127 62.300 0.082 0.000 1.035 60 V CB -0.583 31.267 31.823 0.045 0.000 0.658 60 V HN 0.404 nan 8.190 nan 0.000 0.452 61 M N -1.110 118.575 119.600 0.142 0.000 2.159 61 M HA -0.156 4.324 4.480 0.000 0.000 0.263 61 M C 2.131 178.471 176.300 0.066 0.000 1.063 61 M CA 1.754 57.119 55.300 0.108 0.000 1.110 61 M CB -1.163 31.504 32.600 0.112 0.000 1.374 61 M HN 0.359 nan 8.290 nan 0.000 0.411 62 M N -0.479 119.158 119.600 0.062 0.000 2.175 62 M HA -0.167 4.313 4.480 0.000 0.000 0.264 62 M C 1.772 178.091 176.300 0.032 0.000 1.063 62 M CA 1.465 56.791 55.300 0.043 0.000 1.119 62 M CB -0.132 32.493 32.600 0.042 0.000 1.377 62 M HN 0.212 nan 8.290 nan 0.000 0.415 63 T N 1.316 115.887 114.554 0.029 0.000 2.777 63 T HA -0.111 4.239 4.350 0.000 0.000 0.266 63 T C 1.681 176.387 174.700 0.009 0.000 1.040 63 T CA 0.982 63.091 62.100 0.014 0.000 1.141 63 T CB -0.187 68.680 68.868 -0.002 0.000 0.868 63 T HN 0.205 nan 8.240 nan 0.000 0.444 64 L N 1.628 122.859 121.223 0.013 0.000 2.012 64 L HA -0.083 4.257 4.340 0.000 0.000 0.210 64 L C 2.322 179.201 176.870 0.014 0.000 1.073 64 L CA 1.755 56.602 54.840 0.010 0.000 0.748 64 L CB -1.303 40.770 42.059 0.024 0.000 0.891 64 L HN 0.256 nan 8.230 nan 0.000 0.431 65 D N -0.714 119.699 120.400 0.022 0.000 2.078 65 D HA -0.197 4.443 4.640 0.000 0.000 0.193 65 D C 2.358 178.667 176.300 0.015 0.000 0.990 65 D CA 1.351 55.363 54.000 0.020 0.000 0.827 65 D CB -0.084 40.731 40.800 0.025 0.000 0.975 65 D HN 0.265 nan 8.370 nan 0.000 0.451 66 L N 0.049 121.283 121.223 0.017 0.000 2.083 66 L HA -0.109 4.231 4.340 0.000 0.000 0.209 66 L C 2.603 179.482 176.870 0.015 0.000 1.083 66 L CA 1.127 55.977 54.840 0.017 0.000 0.752 66 L CB -0.503 41.569 42.059 0.021 0.000 0.899 66 L HN 0.080 nan 8.230 nan 0.000 0.433 67 A N -0.763 122.064 122.820 0.012 0.000 1.933 67 A HA -0.265 4.055 4.320 0.000 0.000 0.218 67 A C 1.221 178.806 177.584 0.001 0.000 1.175 67 A CA 1.411 53.452 52.037 0.006 0.000 0.628 67 A CB -0.415 18.582 19.000 -0.004 0.000 0.814 67 A HN 0.546 nan 8.150 nan 0.000 0.444 68 D N -3.217 117.184 120.400 0.002 0.000 2.723 68 D HA -0.123 4.517 4.640 0.000 0.000 0.236 68 D C 0.933 177.230 176.300 -0.005 0.000 1.138 68 D CA 1.917 55.917 54.000 0.001 0.000 0.676 68 D CB -1.562 39.240 40.800 0.003 0.000 1.069 68 D HN 1.476 nan 8.370 nan 0.000 0.430 69 G N -0.497 108.297 108.800 -0.009 0.000 2.212 69 G HA2 -0.443 3.517 3.960 0.000 0.000 0.266 69 G HA3 -0.443 3.517 3.960 0.000 0.000 0.266 69 G C 1.207 176.094 174.900 -0.022 0.000 0.978 69 G CA 0.691 45.781 45.100 -0.016 0.000 0.632 69 G HN 0.572 nan 8.290 nan 0.000 0.537 70 R N -0.556 119.933 120.500 -0.019 0.000 2.240 70 R HA 0.490 4.830 4.340 0.000 0.000 0.203 70 R C 0.988 177.270 176.300 -0.030 0.000 1.011 70 R CA 1.111 57.198 56.100 -0.021 0.000 1.007 70 R CB 0.509 30.802 30.300 -0.012 0.000 0.911 70 R HN 0.553 nan 8.270 nan 0.000 0.468 71 I N 0.983 121.531 120.570 -0.035 0.000 2.680 71 I HA 0.296 4.466 4.170 0.000 0.000 0.291 71 I C -2.757 173.320 176.117 -0.067 0.000 1.244 71 I CA -2.817 58.452 61.300 -0.051 0.000 1.042 71 I CB 2.510 40.489 38.000 -0.035 0.000 1.277 71 I HN -0.171 nan 8.210 nan 0.000 0.423 72 P HA 0.266 nan 4.420 nan 0.000 0.271 72 P C -1.258 175.977 177.300 -0.108 0.000 1.218 72 P CA -0.222 62.808 63.100 -0.117 0.000 0.780 72 P CB 1.035 32.621 31.700 -0.190 0.000 0.901 73 V N 3.987 123.848 119.914 -0.088 0.000 2.540 73 V HA 0.403 4.524 4.120 0.000 0.000 0.302 73 V C 0.204 176.254 176.094 -0.072 0.000 1.035 73 V CA -0.506 61.745 62.300 -0.081 0.000 0.873 73 V CB 1.563 33.345 31.823 -0.068 0.000 0.992 73 V HN 0.383 nan 8.190 nan 0.000 0.428 74 I N 3.812 124.341 120.570 -0.069 0.000 2.378 74 I HA 0.677 4.847 4.170 0.000 0.000 0.291 74 I C 0.464 176.516 176.117 -0.109 0.000 0.992 74 I CA -0.458 60.816 61.300 -0.044 0.000 1.154 74 I CB 1.818 39.828 38.000 0.016 0.000 1.315 74 I HN 0.687 nan 8.210 nan 0.000 0.448 75 A N 4.742 127.453 122.820 -0.182 0.000 2.301 75 A HA 0.663 4.983 4.320 0.000 0.000 0.298 75 A C 0.489 178.004 177.584 -0.115 0.000 1.185 75 A CA -0.433 51.435 52.037 -0.282 0.000 0.830 75 A CB 0.490 19.018 19.000 -0.788 0.000 1.112 75 A HN 0.843 nan 8.150 nan 0.000 0.508 76 G N 0.943 109.741 108.800 -0.003 0.000 2.365 76 G HA2 0.410 4.370 3.960 0.000 0.000 0.249 76 G HA3 0.410 4.370 3.960 0.000 0.000 0.249 76 G C 0.632 175.677 174.900 0.242 0.000 1.288 76 G CA 0.594 45.770 45.100 0.126 0.000 0.887 76 G HN 1.306 nan 8.290 nan 0.000 0.524 77 T N -0.414 114.267 114.554 0.213 0.000 3.332 77 T HA 0.364 4.714 4.350 0.000 0.000 0.304 77 T C 0.938 175.773 174.700 0.225 0.000 0.971 77 T CA 0.227 62.444 62.100 0.194 0.000 0.954 77 T CB 0.336 69.304 68.868 0.167 0.000 1.175 77 T HN 0.758 nan 8.240 nan 0.000 0.519 78 G N 0.812 109.794 108.800 0.304 0.000 2.483 78 G HA2 0.617 4.577 3.960 0.000 0.000 0.248 78 G HA3 0.617 4.577 3.960 0.000 0.000 0.248 78 G C -0.313 174.797 174.900 0.351 0.000 1.248 78 G CA -0.067 45.245 45.100 0.354 0.000 0.838 78 G HN 0.898 nan 8.290 nan 0.000 0.566 79 A N 0.712 123.705 122.820 0.288 0.000 2.612 79 A HA 0.553 4.873 4.320 0.000 0.000 0.293 79 A C 0.446 177.951 177.584 -0.131 0.000 1.075 79 A CA -0.348 51.806 52.037 0.194 0.000 0.680 79 A CB 0.866 19.990 19.000 0.207 0.000 1.279 79 A HN 0.893 nan 8.150 nan 0.000 0.411 80 N N 0.287 118.730 118.700 -0.428 0.000 2.336 80 N HA 0.346 5.086 4.740 0.000 0.000 0.189 80 N C 0.347 175.660 175.510 -0.328 0.000 1.113 80 N CA 0.524 53.199 53.050 -0.626 0.000 0.858 80 N CB 0.513 38.401 38.487 -1.000 0.000 0.970 80 N HN 0.749 nan 8.380 nan 0.000 0.471 81 A N 0.072 122.805 122.820 -0.146 0.000 2.318 81 A HA 0.401 4.721 4.320 0.000 0.000 0.317 81 A C 0.885 178.499 177.584 0.049 0.000 1.159 81 A CA -0.690 51.315 52.037 -0.053 0.000 0.799 81 A CB 1.292 20.283 19.000 -0.014 0.000 1.194 81 A HN 0.149 nan 8.150 nan 0.000 0.479 82 T N 1.997 116.605 114.554 0.090 0.000 2.788 82 T HA -0.130 4.220 4.350 0.000 0.000 0.268 82 T C 2.183 176.905 174.700 0.035 0.000 1.044 82 T CA 2.140 64.337 62.100 0.163 0.000 1.139 82 T CB -0.144 68.804 68.868 0.134 0.000 0.867 82 T HN 0.887 nan 8.240 nan 0.000 0.454 83 A N 1.215 124.041 122.820 0.011 0.000 1.930 83 A HA -0.073 4.247 4.320 0.000 0.000 0.217 83 A C 2.355 179.941 177.584 0.003 0.000 1.175 83 A CA 1.643 53.668 52.037 -0.019 0.000 0.627 83 A CB -0.657 18.330 19.000 -0.021 0.000 0.815 83 A HN 0.401 nan 8.150 nan 0.000 0.443 84 E N -0.670 119.555 120.200 0.042 0.000 2.106 84 E HA -0.010 4.340 4.350 0.000 0.000 0.192 84 E C 2.381 179.033 176.600 0.086 0.000 0.984 84 E CA 1.112 57.568 56.400 0.092 0.000 0.806 84 E CB -0.449 29.334 29.700 0.137 0.000 0.750 84 E HN 0.768 nan 8.360 nan 0.000 0.458 85 A N 0.209 123.079 122.820 0.084 0.000 1.898 85 A HA -0.029 4.291 4.320 0.000 0.000 0.216 85 A C 2.256 179.847 177.584 0.011 0.000 1.181 85 A CA 1.460 53.541 52.037 0.074 0.000 0.620 85 A CB -0.541 18.526 19.000 0.113 0.000 0.819 85 A HN 0.481 nan 8.150 nan 0.000 0.442 86 I N -0.131 120.426 120.570 -0.022 0.000 2.142 86 I HA -0.257 3.913 4.170 0.000 0.000 0.240 86 I C 2.743 178.831 176.117 -0.049 0.000 1.078 86 I CA 1.616 62.890 61.300 -0.044 0.000 1.343 86 I CB -0.298 37.639 38.000 -0.105 0.000 1.046 86 I HN 0.233 nan 8.210 nan 0.000 0.405 87 S N 0.704 116.373 115.700 -0.051 0.000 2.359 87 S HA -0.188 4.282 4.470 0.000 0.000 0.224 87 S C 1.909 176.436 174.600 -0.122 0.000 1.035 87 S CA 1.323 59.483 58.200 -0.065 0.000 1.018 87 S CB -0.482 62.702 63.200 -0.027 0.000 0.876 87 S HN 0.306 nan 8.310 nan 0.000 0.448 88 L N 1.916 123.048 121.223 -0.152 0.000 2.083 88 L HA -0.076 4.264 4.340 0.000 0.000 0.209 88 L C 2.188 178.936 176.870 -0.204 0.000 1.083 88 L CA 1.849 56.502 54.840 -0.312 0.000 0.752 88 L CB -1.428 40.390 42.059 -0.401 0.000 0.899 88 L HN 0.216 nan 8.230 nan 0.000 0.433 89 T N -0.800 113.729 114.554 -0.042 0.000 2.788 89 T HA -0.158 4.192 4.350 0.000 0.000 0.268 89 T C 1.788 176.496 174.700 0.013 0.000 1.044 89 T CA 1.282 63.424 62.100 0.071 0.000 1.139 89 T CB -0.156 68.754 68.868 0.070 0.000 0.867 89 T HN 0.354 nan 8.240 nan 0.000 0.454 90 Q N 1.100 120.865 119.800 -0.058 0.000 2.226 90 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 90 Q C 2.344 178.263 176.000 -0.136 0.000 0.975 90 Q CA 1.030 56.795 55.803 -0.063 0.000 0.866 90 Q CB -0.373 28.328 28.738 -0.062 0.000 0.915 90 Q HN 0.543 nan 8.270 nan 0.000 0.440 91 R N -0.614 119.704 120.500 -0.303 0.000 2.193 91 R HA -0.067 4.273 4.340 0.000 0.000 0.229 91 R C 1.130 177.137 176.300 -0.489 0.000 1.110 91 R CA 0.848 56.660 56.100 -0.479 0.000 0.988 91 R CB -0.101 29.732 30.300 -0.778 0.000 0.871 91 R HN 0.223 nan 8.270 nan 0.000 0.458 92 F N 0.227 120.157 119.950 -0.032 0.000 2.678 92 F HA 0.197 4.724 4.527 0.000 0.000 0.305 92 F C 0.389 176.189 175.800 -0.001 0.000 1.090 92 F CA -0.947 57.045 58.000 -0.014 0.000 1.272 92 F CB -0.180 38.812 39.000 -0.013 0.000 1.060 92 F HN -0.222 nan 8.300 nan 0.000 0.576 93 N N 1.837 120.608 118.700 0.119 0.000 2.458 93 N HA -0.039 4.701 4.740 0.000 0.000 0.258 93 N C 0.280 175.830 175.510 0.068 0.000 1.219 93 N CA 0.763 53.862 53.050 0.083 0.000 0.902 93 N CB 0.076 38.591 38.487 0.047 0.000 1.076 93 N HN 0.204 nan 8.380 nan 0.000 0.455 94 D N -0.910 119.528 120.400 0.063 0.000 2.911 94 D HA -0.177 4.463 4.640 0.000 0.000 0.227 94 D C 0.611 176.946 176.300 0.059 0.000 1.164 94 D CA 1.134 55.164 54.000 0.050 0.000 0.782 94 D CB -1.452 39.368 40.800 0.034 0.000 1.094 94 D HN 0.616 nan 8.370 nan 0.000 0.425 95 S N -1.343 114.410 115.700 0.087 0.000 2.478 95 S HA 0.329 4.799 4.470 0.000 0.000 0.222 95 S C 1.864 176.505 174.600 0.070 0.000 1.008 95 S CA 1.269 59.529 58.200 0.100 0.000 0.928 95 S CB 1.100 64.412 63.200 0.186 0.000 0.781 95 S HN 0.932 nan 8.310 nan 0.000 0.518 96 G N 1.702 110.535 108.800 0.054 0.000 2.218 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 96 G C 0.144 175.055 174.900 0.018 0.000 0.994 96 G CA -0.253 44.865 45.100 0.031 0.000 0.637 96 G HN 0.973 nan 8.290 nan 0.000 0.505 97 I N 0.329 120.912 120.570 0.022 0.000 2.892 97 I HA 0.487 4.657 4.170 0.000 0.000 0.287 97 I C 1.828 177.958 176.117 0.022 0.000 1.205 97 I CA -0.146 61.151 61.300 -0.005 0.000 1.409 97 I CB 1.098 39.065 38.000 -0.055 0.000 1.367 97 I HN 0.367 nan 8.210 nan 0.000 0.597 98 V N 1.621 121.551 119.914 0.027 0.000 3.590 98 V HA 0.636 4.756 4.120 0.000 0.000 0.265 98 V C 0.778 177.010 176.094 0.229 0.000 1.239 98 V CA 0.735 63.085 62.300 0.082 0.000 1.117 98 V CB -0.989 30.817 31.823 -0.028 0.000 0.818 98 V HN 1.214 nan 8.190 nan 0.000 0.451 99 G N -1.713 107.189 108.800 0.168 0.000 2.349 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.294 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.294 99 G C -1.654 173.273 174.900 0.045 0.000 1.380 99 G CA 0.045 45.231 45.100 0.144 0.000 0.811 99 G HN 0.285 nan 8.290 nan 0.000 0.519 100 C N -0.564 118.736 119.300 0.001 0.000 2.634 100 C HA 0.791 5.251 4.460 0.000 0.000 0.313 100 C C -0.402 174.583 174.990 -0.008 0.000 1.198 100 C CA -0.639 58.377 59.018 -0.004 0.000 1.605 100 C CB 0.960 28.717 27.740 0.029 0.000 2.196 100 C HN 0.819 nan 8.230 nan 0.000 0.486 101 L N 2.483 123.714 121.223 0.014 0.000 2.298 101 L HA 0.675 5.015 4.340 0.000 0.000 0.284 101 L C -0.013 176.944 176.870 0.143 0.000 1.013 101 L CA 0.537 55.393 54.840 0.026 0.000 0.824 101 L CB 1.274 43.306 42.059 -0.045 0.000 1.221 101 L HN 0.812 nan 8.230 nan 0.000 0.418 102 T N 4.668 119.348 114.554 0.211 0.000 2.847 102 T HA 0.453 4.803 4.350 0.000 0.000 0.291 102 T C -0.956 174.049 174.700 0.510 0.000 0.998 102 T CA -0.369 61.945 62.100 0.357 0.000 0.967 102 T CB 0.989 70.068 68.868 0.353 0.000 0.954 102 T HN 0.458 nan 8.240 nan 0.000 0.441 103 V N 6.021 126.256 119.914 0.534 0.000 2.834 103 V HA 0.557 4.677 4.120 0.000 0.000 0.301 103 V C 0.891 177.265 176.094 0.466 0.000 1.066 103 V CA -0.175 62.391 62.300 0.444 0.000 1.052 103 V CB 1.374 33.387 31.823 0.318 0.000 1.021 103 V HN 1.128 nan 8.190 nan 0.000 0.480 104 T N 5.306 120.086 114.554 0.377 0.000 2.908 104 T HA 0.154 4.504 4.350 0.000 0.000 0.301 104 T C -2.517 172.166 174.700 -0.027 0.000 1.019 104 T CA -0.881 61.358 62.100 0.231 0.000 1.152 104 T CB 0.303 69.263 68.868 0.153 0.000 0.966 104 T HN 0.625 nan 8.240 nan 0.000 0.540 105 P HA 0.021 nan 4.420 nan 0.000 0.257 105 P C -0.530 176.590 177.300 -0.300 0.000 1.162 105 P CA 0.221 63.022 63.100 -0.498 0.000 0.762 105 P CB -0.267 31.075 31.700 -0.598 0.000 0.753 106 Y N 2.542 122.830 120.300 -0.020 0.000 2.335 106 Y HA 0.411 4.961 4.550 0.000 0.000 0.323 106 Y C 1.430 177.408 175.900 0.129 0.000 1.224 106 Y CA -1.146 56.975 58.100 0.035 0.000 1.241 106 Y CB 0.233 38.723 38.460 0.049 0.000 1.235 106 Y HN 0.533 nan 8.280 nan 0.000 0.492 107 Y N 1.161 121.533 120.300 0.119 0.000 2.768 107 Y HA -0.436 4.114 4.550 0.000 0.000 0.480 107 Y C 1.300 177.201 175.900 0.002 0.000 1.271 107 Y CA 2.195 60.343 58.100 0.078 0.000 2.593 107 Y CB -1.541 37.004 38.460 0.142 0.000 0.968 107 Y HN 0.789 nan 8.280 nan 0.000 0.531 108 N N 1.564 120.238 118.700 -0.043 0.000 2.412 108 N HA 0.053 4.794 4.740 0.000 0.000 0.184 108 N C 0.107 175.536 175.510 -0.135 0.000 1.101 108 N CA 1.065 54.040 53.050 -0.125 0.000 0.881 108 N CB -0.325 38.128 38.487 -0.056 0.000 0.969 108 N HN 0.589 nan 8.380 nan 0.000 0.459 109 R N 0.230 120.660 120.500 -0.116 0.000 3.205 109 R HA -0.092 4.248 4.340 0.000 0.000 0.249 109 R C -2.057 174.196 176.300 -0.079 0.000 0.937 109 R CA 0.359 56.405 56.100 -0.091 0.000 0.641 109 R CB -1.890 28.351 30.300 -0.098 0.000 1.114 109 R HN 0.483 nan 8.270 nan 0.000 0.451 110 P HA 0.048 nan 4.420 nan 0.000 0.272 110 P C 0.260 177.539 177.300 -0.035 0.000 1.240 110 P CA -0.299 62.759 63.100 -0.069 0.000 0.791 110 P CB 0.721 32.361 31.700 -0.101 0.000 0.978 111 S N 0.406 116.095 115.700 -0.017 0.000 2.634 111 S HA 0.046 4.516 4.470 0.000 0.000 0.261 111 S C 1.376 175.994 174.600 0.029 0.000 1.271 111 S CA -0.470 57.732 58.200 0.003 0.000 0.985 111 S CB 0.406 63.609 63.200 0.005 0.000 0.968 111 S HN 0.376 nan 8.310 nan 0.000 0.568 112 Q N 0.583 120.407 119.800 0.040 0.000 2.096 112 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 112 Q C 2.049 178.113 176.000 0.106 0.000 0.982 112 Q CA 2.150 57.996 55.803 0.071 0.000 0.850 112 Q CB -0.808 27.957 28.738 0.046 0.000 0.901 112 Q HN 0.952 nan 8.270 nan 0.000 0.422 113 E N 0.115 120.361 120.200 0.077 0.000 2.110 113 E HA -0.113 4.237 4.350 0.000 0.000 0.193 113 E C 1.947 178.637 176.600 0.150 0.000 0.988 113 E CA 1.525 57.991 56.400 0.109 0.000 0.804 113 E CB -0.709 29.026 29.700 0.057 0.000 0.745 113 E HN 0.377 nan 8.360 nan 0.000 0.458 114 G N 0.314 109.165 108.800 0.084 0.000 2.418 114 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 114 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 114 G C 1.391 176.323 174.900 0.052 0.000 1.158 114 G CA 0.821 45.951 45.100 0.050 0.000 0.771 114 G HN 0.268 nan 8.290 nan 0.000 0.545 115 L N -0.403 120.864 121.223 0.074 0.000 2.046 115 L HA 0.006 4.346 4.340 0.000 0.000 0.208 115 L C 2.460 179.466 176.870 0.228 0.000 1.077 115 L CA 1.163 56.062 54.840 0.099 0.000 0.747 115 L CB -1.266 40.907 42.059 0.191 0.000 0.896 115 L HN 0.407 nan 8.230 nan 0.000 0.432 116 Y N 0.158 120.546 120.300 0.147 0.000 2.128 116 Y HA -0.283 4.268 4.550 0.000 0.000 0.284 116 Y C 2.568 178.543 175.900 0.125 0.000 1.154 116 Y CA 1.793 59.988 58.100 0.158 0.000 1.149 116 Y CB -0.058 38.460 38.460 0.096 0.000 0.976 116 Y HN 0.253 nan 8.280 nan 0.000 0.505 117 Q N -0.964 118.862 119.800 0.044 0.000 2.123 117 Q HA -0.205 4.135 4.340 0.000 0.000 0.199 117 Q C 2.158 178.107 176.000 -0.085 0.000 0.966 117 Q CA 1.790 57.556 55.803 -0.063 0.000 0.845 117 Q CB -0.796 27.970 28.738 0.047 0.000 0.907 117 Q HN 0.697 nan 8.270 nan 0.000 0.439 118 H N 0.311 119.280 119.070 -0.169 0.000 2.267 118 H HA -0.155 4.401 4.556 0.000 0.000 0.297 118 H C 1.540 176.714 175.328 -0.257 0.000 1.080 118 H CA 2.014 57.893 56.048 -0.281 0.000 1.278 118 H CB -0.309 29.166 29.762 -0.479 0.000 1.365 118 H HN 0.112 nan 8.280 nan 0.000 0.489 119 F N 0.676 120.528 119.950 -0.162 0.000 2.259 119 F HA 0.033 4.560 4.527 0.000 0.000 0.298 119 F C 2.642 178.321 175.800 -0.202 0.000 1.088 119 F CA 1.230 59.114 58.000 -0.193 0.000 1.358 119 F CB -0.421 38.557 39.000 -0.036 0.000 1.040 119 F HN 0.191 nan 8.300 nan 0.000 0.505 120 K N 0.482 120.813 120.400 -0.115 0.000 2.057 120 K HA -0.122 4.198 4.320 0.000 0.000 0.207 120 K C 2.264 178.804 176.600 -0.101 0.000 1.049 120 K CA 1.205 57.376 56.287 -0.194 0.000 0.931 120 K CB -0.236 31.997 32.500 -0.443 0.000 0.714 120 K HN 0.179 nan 8.250 nan 0.000 0.440 121 A N 1.081 123.846 122.820 -0.090 0.000 1.898 121 A HA -0.089 4.231 4.320 0.000 0.000 0.216 121 A C 2.045 179.670 177.584 0.068 0.000 1.181 121 A CA 1.217 53.262 52.037 0.013 0.000 0.620 121 A CB -0.494 18.500 19.000 -0.011 0.000 0.819 121 A HN 0.315 nan 8.150 nan 0.000 0.442 122 I N -0.040 120.497 120.570 -0.055 0.000 2.163 122 I HA -0.314 3.856 4.170 0.000 0.000 0.243 122 I C 2.936 179.077 176.117 0.040 0.000 1.085 122 I CA 1.280 62.567 61.300 -0.021 0.000 1.347 122 I CB -0.268 37.688 38.000 -0.074 0.000 1.044 122 I HN 0.345 nan 8.210 nan 0.000 0.408 123 A N 0.418 123.249 122.820 0.019 0.000 1.969 123 A HA -0.200 4.120 4.320 0.000 0.000 0.218 123 A C 2.395 179.964 177.584 -0.024 0.000 1.169 123 A CA 1.959 53.999 52.037 0.005 0.000 0.635 123 A CB -1.017 17.981 19.000 -0.003 0.000 0.810 123 A HN 0.461 nan 8.150 nan 0.000 0.445 124 E N -0.571 119.596 120.200 -0.055 0.000 2.110 124 E HA -0.214 4.136 4.350 0.000 0.000 0.193 124 E C 1.531 177.958 176.600 -0.289 0.000 0.988 124 E CA 1.365 57.650 56.400 -0.191 0.000 0.804 124 E CB -0.963 28.570 29.700 -0.278 0.000 0.745 124 E HN 0.846 nan 8.360 nan 0.000 0.458 125 H N -0.763 118.294 119.070 -0.022 0.000 2.568 125 H HA 0.366 4.922 4.556 0.000 0.000 0.302 125 H C -0.213 175.110 175.328 -0.008 0.000 1.065 125 H CA 0.772 56.811 56.048 -0.016 0.000 1.140 125 H CB 0.222 29.971 29.762 -0.022 0.000 1.474 125 H HN 0.355 nan 8.280 nan 0.000 0.545 126 T N -0.620 113.962 114.554 0.047 0.000 2.853 126 T HA 0.107 4.457 4.350 0.000 0.000 0.311 126 T C -0.069 174.640 174.700 0.014 0.000 1.307 126 T CA -0.616 61.509 62.100 0.040 0.000 1.019 126 T CB 1.825 70.726 68.868 0.055 0.000 1.264 126 T HN 0.015 nan 8.240 nan 0.000 0.497 127 D N 1.204 121.616 120.400 0.019 0.000 2.354 127 D HA 0.154 4.794 4.640 0.000 0.000 0.209 127 D C 0.526 176.835 176.300 0.016 0.000 1.015 127 D CA 0.078 54.085 54.000 0.012 0.000 0.867 127 D CB 0.266 41.075 40.800 0.015 0.000 0.933 127 D HN 0.185 nan 8.370 nan 0.000 0.520 128 L N 2.311 123.550 121.223 0.026 0.000 2.453 128 L HA 0.187 4.527 4.340 0.000 0.000 0.272 128 L C -2.019 174.848 176.870 -0.006 0.000 1.182 128 L CA -1.763 53.094 54.840 0.029 0.000 0.858 128 L CB -0.120 41.968 42.059 0.048 0.000 1.120 128 L HN -0.227 nan 8.230 nan 0.000 0.474 129 P HA 0.063 nan 4.420 nan 0.000 0.266 129 P C -0.887 176.317 177.300 -0.161 0.000 1.195 129 P CA -0.092 62.925 63.100 -0.138 0.000 0.768 129 P CB 0.469 32.019 31.700 -0.250 0.000 0.838 130 Q N 2.376 122.069 119.800 -0.179 0.000 2.333 130 Q HA 0.490 4.830 4.340 0.000 0.000 0.267 130 Q C -0.424 175.444 176.000 -0.219 0.000 1.012 130 Q CA -0.451 55.269 55.803 -0.137 0.000 0.824 130 Q CB 2.061 30.762 28.738 -0.062 0.000 1.290 130 Q HN 0.446 nan 8.270 nan 0.000 0.449 131 I N 3.238 123.693 120.570 -0.192 0.000 2.354 131 I HA 0.155 4.325 4.170 0.000 0.000 0.286 131 I C -0.357 175.689 176.117 -0.119 0.000 1.007 131 I CA -0.901 60.277 61.300 -0.204 0.000 1.167 131 I CB 0.948 38.830 38.000 -0.196 0.000 1.320 131 I HN 0.240 nan 8.210 nan 0.000 0.458 132 L N 6.668 127.790 121.223 -0.167 0.000 2.483 132 L HA 0.111 4.451 4.340 0.000 0.000 0.276 132 L C -0.408 176.501 176.870 0.065 0.000 1.213 132 L CA 0.616 55.322 54.840 -0.224 0.000 0.843 132 L CB -0.186 41.694 42.059 -0.298 0.000 1.107 132 L HN 0.363 nan 8.230 nan 0.000 0.487 133 F N 3.675 123.602 119.950 -0.039 0.000 2.553 133 F HA 0.392 4.919 4.527 0.000 0.000 0.335 133 F C -0.379 175.483 175.800 0.105 0.000 1.148 133 F CA -1.527 56.502 58.000 0.048 0.000 0.963 133 F CB 0.934 39.983 39.000 0.082 0.000 1.217 133 F HN 0.515 nan 8.300 nan 0.000 0.441 134 N N 4.215 123.001 118.700 0.143 0.000 2.424 134 N HA 0.549 5.289 4.740 0.000 0.000 0.271 134 N C -1.610 173.808 175.510 -0.153 0.000 0.985 134 N CA -0.158 52.871 53.050 -0.035 0.000 0.921 134 N CB 1.745 40.278 38.487 0.078 0.000 1.149 134 N HN 0.455 nan 8.380 nan 0.000 0.492 135 V N 6.950 126.693 119.914 -0.286 0.000 2.811 135 V HA 0.362 4.482 4.120 0.000 0.000 0.266 135 V C -2.086 173.938 176.094 -0.117 0.000 0.872 135 V CA -1.354 60.819 62.300 -0.213 0.000 0.992 135 V CB 1.435 33.030 31.823 -0.379 0.000 1.016 135 V HN 0.617 nan 8.190 nan 0.000 0.496 136 P HA -0.152 nan 4.420 nan 0.000 0.216 136 P C 1.900 179.193 177.300 -0.012 0.000 1.150 136 P CA 2.217 65.304 63.100 -0.022 0.000 0.843 136 P CB 0.172 31.869 31.700 -0.006 0.000 0.787 137 S N -0.612 115.079 115.700 -0.014 0.000 2.400 137 S HA -0.166 4.304 4.470 0.000 0.000 0.232 137 S C 1.933 176.536 174.600 0.005 0.000 1.025 137 S CA 1.036 59.234 58.200 -0.004 0.000 0.993 137 S CB -0.835 62.359 63.200 -0.010 0.000 0.808 137 S HN 0.175 nan 8.310 nan 0.000 0.478 138 R N 0.659 121.157 120.500 -0.005 0.000 2.156 138 R HA 0.078 4.418 4.340 0.000 0.000 0.207 138 R C 2.519 178.840 176.300 0.035 0.000 1.040 138 R CA 1.444 57.547 56.100 0.006 0.000 1.013 138 R CB -0.332 29.959 30.300 -0.015 0.000 0.931 138 R HN 0.748 nan 8.270 nan 0.000 0.465 139 T N -3.962 110.612 114.554 0.034 0.000 3.023 139 T HA 0.182 4.532 4.350 0.000 0.000 0.249 139 T C 1.499 176.246 174.700 0.078 0.000 1.050 139 T CA 0.632 62.789 62.100 0.096 0.000 1.088 139 T CB 0.791 69.694 68.868 0.058 0.000 0.946 139 T HN 0.320 nan 8.240 nan 0.000 0.480 140 G N 1.114 109.935 108.800 0.035 0.000 2.162 140 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 140 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 140 G C 0.369 175.267 174.900 -0.003 0.000 0.976 140 G CA 0.416 45.523 45.100 0.012 0.000 0.655 140 G HN 1.483 nan 8.290 nan 0.000 0.533 141 C N -1.350 117.951 119.300 0.002 0.000 3.080 141 C HA 0.874 5.334 4.460 0.000 0.000 0.307 141 C C -0.981 174.015 174.990 0.010 0.000 1.311 141 C CA -0.674 58.344 59.018 -0.000 0.000 1.533 141 C CB 2.394 30.129 27.740 -0.009 0.000 1.970 141 C HN 0.424 nan 8.230 nan 0.000 0.467 142 D N 1.742 122.155 120.400 0.021 0.000 2.476 142 D HA 0.345 4.985 4.640 0.000 0.000 0.251 142 D C -0.991 175.342 176.300 0.054 0.000 1.291 142 D CA -0.183 53.836 54.000 0.031 0.000 0.939 142 D CB 1.446 42.260 40.800 0.022 0.000 1.221 142 D HN 0.740 nan 8.370 nan 0.000 0.567 143 L N 5.306 126.577 121.223 0.080 0.000 2.623 143 L HA 0.266 4.606 4.340 0.000 0.000 0.281 143 L C -0.635 176.285 176.870 0.084 0.000 1.150 143 L CA 0.151 55.057 54.840 0.111 0.000 0.965 143 L CB -0.361 41.793 42.059 0.158 0.000 1.303 143 L HN 0.382 nan 8.230 nan 0.000 0.467 144 L N 7.192 128.455 121.223 0.066 0.000 2.464 144 L HA 0.214 4.554 4.340 0.000 0.000 0.264 144 L C -1.034 175.860 176.870 0.040 0.000 1.199 144 L CA -1.502 53.365 54.840 0.045 0.000 0.818 144 L CB -0.080 41.996 42.059 0.029 0.000 1.102 144 L HN 0.425 nan 8.230 nan 0.000 0.473 145 P HA -0.227 nan 4.420 nan 0.000 0.216 145 P C 1.344 178.638 177.300 -0.010 0.000 1.153 145 P CA 1.177 64.282 63.100 0.009 0.000 0.858 145 P CB 0.181 31.880 31.700 -0.001 0.000 0.789 146 E N -0.757 119.437 120.200 -0.011 0.000 2.070 146 E HA -0.205 4.145 4.350 0.000 0.000 0.197 146 E C 1.422 178.010 176.600 -0.019 0.000 1.004 146 E CA 2.197 58.583 56.400 -0.024 0.000 0.805 146 E CB -0.613 29.073 29.700 -0.023 0.000 0.744 146 E HN 0.147 nan 8.360 nan 0.000 0.451 147 T N 0.243 114.806 114.554 0.015 0.000 2.904 147 T HA -0.066 4.284 4.350 0.000 0.000 0.267 147 T C 1.920 176.668 174.700 0.079 0.000 1.059 147 T CA 1.006 63.141 62.100 0.057 0.000 1.137 147 T CB -0.062 68.870 68.868 0.107 0.000 0.879 147 T HN 0.044 nan 8.240 nan 0.000 0.467 148 V N 1.729 121.667 119.914 0.041 0.000 2.332 148 V HA -0.126 3.994 4.120 0.000 0.000 0.248 148 V C 2.876 178.905 176.094 -0.108 0.000 1.055 148 V CA 1.988 64.287 62.300 -0.001 0.000 1.038 148 V CB -1.385 30.440 31.823 0.003 0.000 0.651 148 V HN 0.587 nan 8.190 nan 0.000 0.450 149 G N -0.477 108.256 108.800 -0.112 0.000 2.418 149 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 149 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 149 G C 1.759 176.604 174.900 -0.092 0.000 1.158 149 G CA 0.479 45.488 45.100 -0.152 0.000 0.771 149 G HN 0.373 nan 8.290 nan 0.000 0.545 150 R N -0.273 120.211 120.500 -0.027 0.000 2.073 150 R HA 0.054 4.394 4.340 0.000 0.000 0.234 150 R C 2.621 179.024 176.300 0.173 0.000 1.134 150 R CA 0.925 57.044 56.100 0.033 0.000 0.952 150 R CB -0.538 29.724 30.300 -0.063 0.000 0.850 150 R HN 0.359 nan 8.270 nan 0.000 0.433 151 L N 0.045 121.381 121.223 0.189 0.000 2.217 151 L HA -0.059 4.281 4.340 0.000 0.000 0.211 151 L C 2.527 179.445 176.870 0.081 0.000 1.107 151 L CA 0.764 55.709 54.840 0.175 0.000 0.783 151 L CB -0.399 41.753 42.059 0.155 0.000 0.919 151 L HN 0.186 nan 8.230 nan 0.000 0.442 152 A N 0.039 122.830 122.820 -0.049 0.000 2.067 152 A HA -0.185 4.135 4.320 0.000 0.000 0.219 152 A C 2.241 179.825 177.584 0.001 0.000 1.158 152 A CA 1.299 53.265 52.037 -0.118 0.000 0.661 152 A CB -0.274 18.316 19.000 -0.684 0.000 0.801 152 A HN 0.322 nan 8.150 nan 0.000 0.452 153 K N -0.330 120.075 120.400 0.007 0.000 2.283 153 K HA 0.047 4.367 4.320 0.000 0.000 0.202 153 K C 0.109 176.739 176.600 0.050 0.000 1.048 153 K CA 0.296 56.601 56.287 0.030 0.000 0.948 153 K CB -0.156 32.366 32.500 0.035 0.000 0.742 153 K HN 0.303 nan 8.250 nan 0.000 0.458 154 V N 2.564 122.516 119.914 0.063 0.000 2.585 154 V HA -0.063 4.057 4.120 0.000 0.000 0.296 154 V C 1.491 177.610 176.094 0.041 0.000 1.035 154 V CA 0.193 62.519 62.300 0.044 0.000 1.084 154 V CB 1.197 33.038 31.823 0.030 0.000 0.953 154 V HN 0.213 nan 8.190 nan 0.000 0.483 155 K N 4.722 125.135 120.400 0.022 0.000 2.044 155 K HA -0.222 4.098 4.320 0.000 0.000 0.210 155 K C 1.419 178.026 176.600 0.011 0.000 1.049 155 K CA 2.556 58.853 56.287 0.017 0.000 0.927 155 K CB -0.084 32.419 32.500 0.005 0.000 0.713 155 K HN 0.953 nan 8.250 nan 0.000 0.443 156 N N -0.452 118.247 118.700 -0.003 0.000 2.235 156 N HA 0.118 4.858 4.740 0.000 0.000 0.209 156 N C -0.418 175.065 175.510 -0.045 0.000 1.122 156 N CA -0.311 52.722 53.050 -0.028 0.000 0.845 156 N CB 0.281 38.752 38.487 -0.027 0.000 1.004 156 N HN 0.044 nan 8.380 nan 0.000 0.499 157 I N 2.054 122.623 120.570 -0.002 0.000 2.291 157 I HA 0.145 4.315 4.170 0.000 0.000 0.292 157 I C 0.683 176.823 176.117 0.039 0.000 1.064 157 I CA -0.623 60.682 61.300 0.008 0.000 1.269 157 I CB 0.788 38.830 38.000 0.070 0.000 1.418 157 I HN 0.312 nan 8.210 nan 0.000 0.485 158 I N 2.367 122.814 120.570 -0.205 0.000 4.139 158 I HA 0.628 4.798 4.170 0.000 0.000 0.335 158 I C 0.700 176.256 176.117 -0.935 0.000 1.327 158 I CA -0.112 60.960 61.300 -0.379 0.000 1.112 158 I CB 0.482 38.240 38.000 -0.404 0.000 1.058 158 I HN 0.494 nan 8.210 nan 0.000 0.396 159 G N 0.956 109.082 108.800 -1.124 0.000 2.430 159 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 159 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 159 G C -2.170 172.392 174.900 -0.564 0.000 1.330 159 G CA -0.515 43.796 45.100 -1.316 0.000 0.813 159 G HN 0.164 nan 8.290 nan 0.000 0.487 160 I N -0.191 120.240 120.570 -0.233 0.000 2.692 160 I HA 0.593 4.763 4.170 0.000 0.000 0.293 160 I C -0.781 175.366 176.117 0.051 0.000 1.200 160 I CA -0.956 60.359 61.300 0.026 0.000 1.036 160 I CB 2.095 40.229 38.000 0.224 0.000 1.258 160 I HN 0.490 nan 8.210 nan 0.000 0.421 161 K N 6.682 127.114 120.400 0.054 0.000 2.267 161 K HA 0.256 4.576 4.320 0.000 0.000 0.282 161 K C -0.740 175.964 176.600 0.174 0.000 1.078 161 K CA -0.355 55.948 56.287 0.026 0.000 0.903 161 K CB 0.746 33.168 32.500 -0.131 0.000 1.111 161 K HN 0.448 nan 8.250 nan 0.000 0.475 162 E N 3.534 123.789 120.200 0.092 0.000 2.081 162 E HA 0.246 4.596 4.350 0.000 0.000 0.276 162 E C -0.857 175.790 176.600 0.077 0.000 0.950 162 E CA -0.185 56.311 56.400 0.160 0.000 0.776 162 E CB 1.626 31.515 29.700 0.316 0.000 1.094 162 E HN 0.709 nan 8.360 nan 0.000 0.402 163 A N 3.116 126.019 122.820 0.139 0.000 2.637 163 A HA 0.088 4.408 4.320 0.000 0.000 0.293 163 A C 1.382 178.996 177.584 0.050 0.000 1.216 163 A CA 0.078 52.173 52.037 0.096 0.000 0.956 163 A CB -0.221 18.922 19.000 0.237 0.000 1.174 163 A HN 0.526 nan 8.150 nan 0.000 0.525 164 T N -3.662 110.929 114.554 0.061 0.000 2.867 164 T HA 0.212 4.562 4.350 0.000 0.000 0.268 164 T C 1.735 176.449 174.700 0.023 0.000 1.057 164 T CA 1.277 63.401 62.100 0.039 0.000 1.136 164 T CB -0.381 68.520 68.868 0.055 0.000 0.874 164 T HN 1.648 nan 8.240 nan 0.000 0.466 165 G N 1.682 110.503 108.800 0.035 0.000 2.168 165 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 165 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 165 G C 0.036 174.963 174.900 0.046 0.000 0.977 165 G CA 0.130 45.245 45.100 0.025 0.000 0.659 165 G HN 0.784 nan 8.290 nan 0.000 0.533 166 N N 0.482 119.219 118.700 0.063 0.000 2.527 166 N HA 0.469 5.209 4.740 0.000 0.000 0.236 166 N C 1.509 177.058 175.510 0.064 0.000 0.999 166 N CA -0.559 52.521 53.050 0.049 0.000 0.935 166 N CB 0.552 39.061 38.487 0.036 0.000 1.132 166 N HN 0.176 nan 8.380 nan 0.000 0.511 167 L N 1.747 122.997 121.223 0.044 0.000 2.376 167 L HA -0.081 4.259 4.340 0.000 0.000 0.219 167 L C 2.113 178.954 176.870 -0.049 0.000 1.133 167 L CA 1.015 55.863 54.840 0.013 0.000 0.816 167 L CB -0.468 41.589 42.059 -0.003 0.000 0.933 167 L HN 0.582 nan 8.230 nan 0.000 0.449 168 T N -3.408 111.129 114.554 -0.029 0.000 2.929 168 T HA -0.155 4.195 4.350 0.000 0.000 0.271 168 T C 1.998 176.671 174.700 -0.046 0.000 1.085 168 T CA 0.522 62.597 62.100 -0.041 0.000 1.125 168 T CB -0.217 68.637 68.868 -0.024 0.000 0.874 168 T HN 0.183 nan 8.240 nan 0.000 0.494 169 R N 0.873 121.360 120.500 -0.021 0.000 2.148 169 R HA 0.091 4.431 4.340 0.000 0.000 0.227 169 R C 2.478 178.743 176.300 -0.058 0.000 1.103 169 R CA 0.619 56.716 56.100 -0.004 0.000 0.983 169 R CB -1.269 29.071 30.300 0.067 0.000 0.874 169 R HN 0.428 nan 8.270 nan 0.000 0.451 170 V N 1.988 121.793 119.914 -0.182 0.000 2.255 170 V HA -0.247 3.873 4.120 0.000 0.000 0.247 170 V C 1.940 177.919 176.094 -0.191 0.000 1.051 170 V CA 1.878 63.974 62.300 -0.341 0.000 1.018 170 V CB -0.409 31.045 31.823 -0.616 0.000 0.641 170 V HN 0.345 nan 8.190 nan 0.000 0.445 171 N N -0.757 117.853 118.700 -0.151 0.000 2.415 171 N HA -0.058 4.682 4.740 0.000 0.000 0.176 171 N C 1.919 177.390 175.510 -0.066 0.000 1.042 171 N CA 0.553 53.541 53.050 -0.103 0.000 0.902 171 N CB 0.062 38.490 38.487 -0.098 0.000 0.986 171 N HN 0.597 nan 8.380 nan 0.000 0.447 172 Q N 0.677 120.443 119.800 -0.057 0.000 2.084 172 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 172 Q C 1.979 177.958 176.000 -0.035 0.000 0.978 172 Q CA 1.102 56.882 55.803 -0.038 0.000 0.844 172 Q CB 0.036 28.758 28.738 -0.026 0.000 0.898 172 Q HN 0.364 nan 8.270 nan 0.000 0.426 173 I N 0.588 121.142 120.570 -0.027 0.000 2.233 173 I HA -0.251 3.919 4.170 0.000 0.000 0.243 173 I C 2.491 178.587 176.117 -0.035 0.000 1.093 173 I CA 0.983 62.270 61.300 -0.022 0.000 1.380 173 I CB -0.239 37.785 38.000 0.040 0.000 1.067 173 I HN 0.129 nan 8.210 nan 0.000 0.413 174 K N 1.646 122.035 120.400 -0.019 0.000 2.103 174 K HA -0.247 4.073 4.320 0.000 0.000 0.207 174 K C 1.963 178.553 176.600 -0.017 0.000 1.048 174 K CA 1.997 58.285 56.287 0.002 0.000 0.930 174 K CB -0.118 32.371 32.500 -0.018 0.000 0.716 174 K HN 0.518 nan 8.250 nan 0.000 0.444 175 E N -0.053 120.128 120.200 -0.032 0.000 2.347 175 E HA -0.142 4.209 4.350 0.000 0.000 0.196 175 E C 1.377 177.952 176.600 -0.043 0.000 1.008 175 E CA 0.472 56.853 56.400 -0.032 0.000 0.852 175 E CB 0.111 29.792 29.700 -0.032 0.000 0.783 175 E HN 0.184 nan 8.360 nan 0.000 0.505 176 L N 1.194 122.380 121.223 -0.063 0.000 2.585 176 L HA 0.195 4.536 4.340 0.000 0.000 0.226 176 L C 0.609 177.405 176.870 -0.123 0.000 1.113 176 L CA 0.104 54.894 54.840 -0.083 0.000 0.876 176 L CB 0.911 42.917 42.059 -0.089 0.000 1.072 176 L HN 0.230 nan 8.230 nan 0.000 0.468 177 V N -4.422 115.412 119.914 -0.134 0.000 3.126 177 V HA 0.781 4.901 4.120 0.000 0.000 0.314 177 V C 0.197 176.253 176.094 -0.063 0.000 1.138 177 V CA -0.699 61.485 62.300 -0.194 0.000 1.034 177 V CB 1.492 33.034 31.823 -0.468 0.000 1.075 177 V HN 0.122 nan 8.190 nan 0.000 0.442 178 S N -0.172 115.514 115.700 -0.023 0.000 2.603 178 S HA 0.398 4.868 4.470 0.000 0.000 0.268 178 S C 1.062 175.721 174.600 0.100 0.000 1.317 178 S CA 0.557 58.782 58.200 0.042 0.000 1.012 178 S CB 0.704 63.935 63.200 0.052 0.000 0.926 178 S HN 1.662 nan 8.310 nan 0.000 0.539 179 D N 0.546 120.995 120.400 0.082 0.000 2.263 179 D HA -0.068 4.572 4.640 0.000 0.000 0.208 179 D C 1.077 177.437 176.300 0.100 0.000 0.971 179 D CA 1.316 55.375 54.000 0.099 0.000 0.867 179 D CB -0.913 39.928 40.800 0.069 0.000 0.929 179 D HN 0.871 nan 8.370 nan 0.000 0.492 180 D N -2.243 118.207 120.400 0.083 0.000 2.349 180 D HA 0.137 4.777 4.640 0.000 0.000 0.214 180 D C 0.257 176.579 176.300 0.037 0.000 1.063 180 D CA -0.749 53.268 54.000 0.028 0.000 0.847 180 D CB -0.751 40.057 40.800 0.015 0.000 0.933 180 D HN 0.436 nan 8.370 nan 0.000 0.513 181 F N 1.457 121.393 119.950 -0.024 0.000 2.538 181 F HA 0.249 4.776 4.527 0.000 0.000 0.371 181 F C 0.009 175.816 175.800 0.012 0.000 1.087 181 F CA -0.482 57.510 58.000 -0.014 0.000 1.250 181 F CB 0.792 39.801 39.000 0.015 0.000 1.110 181 F HN -0.271 nan 8.300 nan 0.000 0.570 182 V N 7.149 126.821 119.914 -0.405 0.000 2.439 182 V HA 0.273 4.393 4.120 0.000 0.000 0.282 182 V C -0.488 175.639 176.094 0.056 0.000 1.039 182 V CA -0.768 61.434 62.300 -0.163 0.000 0.913 182 V CB 1.301 32.983 31.823 -0.234 0.000 0.983 182 V HN 0.389 nan 8.190 nan 0.000 0.460 183 L N 6.401 127.910 121.223 0.477 0.000 2.319 183 L HA 0.576 4.916 4.340 0.000 0.000 0.281 183 L C -0.538 176.610 176.870 0.464 0.000 1.005 183 L CA -0.561 54.533 54.840 0.424 0.000 0.828 183 L CB 1.192 43.462 42.059 0.350 0.000 1.227 183 L HN 0.350 nan 8.230 nan 0.000 0.415 184 L N 1.855 123.228 121.223 0.251 0.000 2.362 184 L HA 0.494 4.834 4.340 0.000 0.000 0.275 184 L C 0.437 177.001 176.870 -0.511 0.000 0.998 184 L CA -0.204 54.619 54.840 -0.028 0.000 0.820 184 L CB 1.942 43.974 42.059 -0.045 0.000 1.270 184 L HN 0.630 nan 8.230 nan 0.000 0.415 185 S N 1.508 116.600 115.700 -1.014 0.000 2.564 185 S HA 0.462 4.932 4.470 0.000 0.000 0.278 185 S C 0.879 175.185 174.600 -0.491 0.000 1.333 185 S CA 0.204 57.682 58.200 -1.205 0.000 1.048 185 S CB 0.767 63.365 63.200 -1.002 0.000 0.900 185 S HN 0.834 nan 8.310 nan 0.000 0.505 186 G N 2.402 111.006 108.800 -0.326 0.000 3.899 186 G HA2 0.276 4.237 3.960 0.000 0.000 0.293 186 G HA3 0.276 4.237 3.960 0.000 0.000 0.293 186 G C -0.605 174.234 174.900 -0.101 0.000 1.054 186 G CA -0.359 44.655 45.100 -0.144 0.000 0.846 186 G HN 0.715 nan 8.290 nan 0.000 0.525 187 D N -0.475 119.823 120.400 -0.170 0.000 2.402 187 D HA 0.214 4.854 4.640 0.000 0.000 0.252 187 D C 0.630 176.822 176.300 -0.180 0.000 1.294 187 D CA -0.513 53.391 54.000 -0.161 0.000 0.948 187 D CB 1.122 41.845 40.800 -0.129 0.000 1.202 187 D HN -0.138 nan 8.370 nan 0.000 0.561 188 D N 2.440 122.741 120.400 -0.165 0.000 2.123 188 D HA -0.185 4.455 4.640 0.000 0.000 0.196 188 D C 1.765 177.762 176.300 -0.504 0.000 0.992 188 D CA 1.237 55.058 54.000 -0.299 0.000 0.833 188 D CB 0.241 40.968 40.800 -0.122 0.000 0.954 188 D HN 0.550 nan 8.370 nan 0.000 0.455 189 A N 0.687 123.368 122.820 -0.231 0.000 2.015 189 A HA -0.111 4.210 4.320 0.000 0.000 0.219 189 A C 2.097 179.645 177.584 -0.061 0.000 1.163 189 A CA 1.780 53.767 52.037 -0.083 0.000 0.646 189 A CB -0.123 18.893 19.000 0.027 0.000 0.806 189 A HN 0.288 nan 8.150 nan 0.000 0.448 190 S N -1.720 113.936 115.700 -0.073 0.000 2.593 190 S HA 0.553 5.023 4.470 0.000 0.000 0.236 190 S C 1.463 176.073 174.600 0.016 0.000 0.991 190 S CA 0.555 58.750 58.200 -0.008 0.000 0.963 190 S CB 0.240 63.451 63.200 0.019 0.000 0.865 190 S HN 0.650 nan 8.310 nan 0.000 0.488 191 A N 1.817 124.599 122.820 -0.063 0.000 1.929 191 A HA 0.163 4.483 4.320 0.000 0.000 0.216 191 A C 2.022 179.647 177.584 0.069 0.000 1.176 191 A CA 1.216 53.225 52.037 -0.047 0.000 0.628 191 A CB -0.666 18.246 19.000 -0.147 0.000 0.816 191 A HN 0.533 nan 8.150 nan 0.000 0.444 192 L N 0.173 121.431 121.223 0.057 0.000 2.056 192 L HA -0.126 4.214 4.340 0.000 0.000 0.207 192 L C 1.598 178.520 176.870 0.086 0.000 1.078 192 L CA 2.392 57.295 54.840 0.105 0.000 0.749 192 L CB -0.696 41.434 42.059 0.119 0.000 0.901 192 L HN 0.315 nan 8.230 nan 0.000 0.433 193 D N -0.721 119.713 120.400 0.056 0.000 2.116 193 D HA -0.283 4.357 4.640 0.000 0.000 0.193 193 D C 2.029 178.344 176.300 0.024 0.000 0.998 193 D CA 1.720 55.724 54.000 0.007 0.000 0.836 193 D CB -0.450 40.359 40.800 0.016 0.000 0.951 193 D HN 0.402 nan 8.370 nan 0.000 0.449 194 F N 0.825 120.741 119.950 -0.057 0.000 2.095 194 F HA -0.181 4.346 4.527 0.000 0.000 0.298 194 F C 2.417 178.181 175.800 -0.061 0.000 1.104 194 F CA 1.425 59.394 58.000 -0.052 0.000 1.232 194 F CB -0.219 38.761 39.000 -0.034 0.000 0.987 194 F HN -0.129 nan 8.300 nan 0.000 0.475 195 M N -0.422 119.335 119.600 0.261 0.000 2.175 195 M HA -0.229 4.251 4.480 0.000 0.000 0.264 195 M C 2.303 178.627 176.300 0.039 0.000 1.063 195 M CA 1.807 57.207 55.300 0.166 0.000 1.119 195 M CB -0.595 32.134 32.600 0.215 0.000 1.377 195 M HN 0.295 nan 8.290 nan 0.000 0.415 196 Q N 0.970 120.706 119.800 -0.106 0.000 2.167 196 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 196 Q C 1.731 177.476 176.000 -0.424 0.000 0.970 196 Q CA 1.153 56.607 55.803 -0.582 0.000 0.855 196 Q CB -0.018 28.236 28.738 -0.807 0.000 0.911 196 Q HN 0.522 nan 8.270 nan 0.000 0.438 197 L N -1.313 119.743 121.223 -0.279 0.000 2.478 197 L HA 0.112 4.452 4.340 0.000 0.000 0.223 197 L C 1.210 177.937 176.870 -0.237 0.000 1.140 197 L CA 0.736 55.423 54.840 -0.254 0.000 0.842 197 L CB 0.263 42.163 42.059 -0.266 0.000 0.953 197 L HN 0.571 nan 8.230 nan 0.000 0.452 198 G N -1.303 107.363 108.800 -0.224 0.000 2.370 198 G HA2 -0.149 3.812 3.960 0.000 0.000 0.174 198 G HA3 -0.149 3.812 3.960 0.000 0.000 0.174 198 G C 0.540 175.223 174.900 -0.362 0.000 1.002 198 G CA -0.426 44.539 45.100 -0.226 0.000 0.730 198 G HN 0.400 nan 8.290 nan 0.000 0.497 199 G N -0.704 107.908 108.800 -0.313 0.000 2.544 199 G HA2 0.447 4.407 3.960 0.000 0.000 0.242 199 G HA3 0.447 4.407 3.960 0.000 0.000 0.242 199 G C 0.330 175.172 174.900 -0.096 0.000 1.247 199 G CA 0.184 45.212 45.100 -0.121 0.000 0.840 199 G HN 0.437 nan 8.290 nan 0.000 0.578 200 H N -0.207 118.995 119.070 0.220 0.000 2.622 200 H HA 0.393 4.949 4.556 0.000 0.000 0.269 200 H C 1.331 176.727 175.328 0.113 0.000 0.977 200 H CA 0.644 56.774 56.048 0.136 0.000 1.179 200 H CB 0.954 30.777 29.762 0.102 0.000 1.458 200 H HN 0.844 nan 8.280 nan 0.000 0.531 201 G N -0.479 108.448 108.800 0.211 0.000 2.336 201 G HA2 0.313 4.273 3.960 0.000 0.000 0.286 201 G HA3 0.313 4.273 3.960 0.000 0.000 0.286 201 G C -1.916 172.995 174.900 0.019 0.000 1.269 201 G CA -0.032 45.134 45.100 0.110 0.000 0.873 201 G HN 0.133 nan 8.290 nan 0.000 0.494 202 V N -0.060 119.836 119.914 -0.030 0.000 2.851 202 V HA 0.679 4.799 4.120 0.000 0.000 0.307 202 V C -1.185 174.854 176.094 -0.093 0.000 1.129 202 V CA -0.831 61.404 62.300 -0.109 0.000 0.932 202 V CB 1.665 33.428 31.823 -0.100 0.000 1.024 202 V HN 0.765 nan 8.190 nan 0.000 0.426 203 I N 5.648 126.137 120.570 -0.134 0.000 2.297 203 I HA 0.464 4.634 4.170 0.000 0.000 0.291 203 I C 0.232 176.289 176.117 -0.101 0.000 1.033 203 I CA 0.275 61.499 61.300 -0.128 0.000 1.253 203 I CB 1.501 39.390 38.000 -0.186 0.000 1.396 203 I HN 0.649 nan 8.210 nan 0.000 0.476 204 S N 4.674 120.342 115.700 -0.052 0.000 2.500 204 S HA 0.437 4.907 4.470 0.000 0.000 0.301 204 S C 0.660 175.288 174.600 0.048 0.000 1.092 204 S CA -0.704 57.500 58.200 0.006 0.000 1.030 204 S CB 1.848 65.064 63.200 0.027 0.000 1.031 204 S HN 0.351 nan 8.310 nan 0.000 0.483 205 V N 4.356 124.337 119.914 0.111 0.000 2.446 205 V HA -0.036 4.085 4.120 0.000 0.000 0.244 205 V C 2.479 178.640 176.094 0.112 0.000 1.039 205 V CA 1.961 64.326 62.300 0.108 0.000 1.045 205 V CB -1.022 30.890 31.823 0.147 0.000 0.681 205 V HN 0.943 nan 8.190 nan 0.000 0.459 206 T N 1.076 115.737 114.554 0.178 0.000 2.803 206 T HA -0.197 4.153 4.350 0.000 0.000 0.269 206 T C 1.979 176.781 174.700 0.169 0.000 1.052 206 T CA 1.601 63.819 62.100 0.196 0.000 1.136 206 T CB -0.406 68.672 68.868 0.351 0.000 0.864 206 T HN 0.548 nan 8.240 nan 0.000 0.467 207 A N 1.603 124.522 122.820 0.165 0.000 2.125 207 A HA -0.107 4.213 4.320 0.000 0.000 0.219 207 A C 2.068 179.837 177.584 0.308 0.000 1.156 207 A CA 1.473 53.624 52.037 0.191 0.000 0.671 207 A CB -0.795 18.285 19.000 0.133 0.000 0.794 207 A HN 0.544 nan 8.150 nan 0.000 0.459 208 N N -0.443 118.406 118.700 0.249 0.000 2.149 208 N HA -0.141 4.599 4.740 0.000 0.000 0.188 208 N C 1.340 176.981 175.510 0.219 0.000 1.019 208 N CA 2.152 55.370 53.050 0.280 0.000 0.857 208 N CB -0.050 38.517 38.487 0.132 0.000 0.997 208 N HN 0.550 nan 8.380 nan 0.000 0.426 209 V N -5.394 114.614 119.914 0.156 0.000 3.548 209 V HA 0.596 4.716 4.120 0.000 0.000 0.279 209 V C 0.460 176.642 176.094 0.147 0.000 1.446 209 V CA 0.212 62.554 62.300 0.071 0.000 1.023 209 V CB 0.464 32.285 31.823 -0.002 0.000 0.820 209 V HN 0.085 nan 8.190 nan 0.000 0.438 210 A N 0.236 123.163 122.820 0.179 0.000 3.129 210 A HA 0.881 5.201 4.320 0.000 0.000 0.282 210 A C 1.432 179.096 177.584 0.134 0.000 0.948 210 A CA 0.455 52.578 52.037 0.144 0.000 1.027 210 A CB 0.306 19.364 19.000 0.096 0.000 1.123 210 A HN 0.751 nan 8.150 nan 0.000 0.485 211 A N 0.550 123.453 122.820 0.139 0.000 1.933 211 A HA -0.145 4.175 4.320 0.000 0.000 0.218 211 A C 2.100 179.664 177.584 -0.032 0.000 1.175 211 A CA 1.808 53.856 52.037 0.017 0.000 0.628 211 A CB -0.307 18.535 19.000 -0.264 0.000 0.814 211 A HN 0.626 nan 8.150 nan 0.000 0.444 212 R N -0.540 119.927 120.500 -0.056 0.000 2.062 212 R HA -0.115 4.226 4.340 0.000 0.000 0.229 212 R C 1.598 177.899 176.300 0.002 0.000 1.128 212 R CA 1.557 57.630 56.100 -0.046 0.000 0.960 212 R CB -0.296 29.977 30.300 -0.045 0.000 0.855 212 R HN 0.397 nan 8.270 nan 0.000 0.432 213 D N 0.133 120.550 120.400 0.027 0.000 2.104 213 D HA -0.201 4.440 4.640 0.000 0.000 0.194 213 D C 1.866 178.203 176.300 0.062 0.000 0.994 213 D CA 1.290 55.317 54.000 0.046 0.000 0.830 213 D CB -0.064 40.769 40.800 0.055 0.000 0.959 213 D HN 0.206 nan 8.370 nan 0.000 0.452 214 M N 0.386 120.031 119.600 0.075 0.000 2.117 214 M HA -0.089 4.392 4.480 0.000 0.000 0.262 214 M C 2.285 178.621 176.300 0.060 0.000 1.065 214 M CA 0.896 56.250 55.300 0.089 0.000 1.114 214 M CB -1.072 31.591 32.600 0.105 0.000 1.361 214 M HN -0.024 nan 8.290 nan 0.000 0.408 215 A N -0.522 122.320 122.820 0.035 0.000 1.902 215 A HA -0.226 4.094 4.320 0.000 0.000 0.217 215 A C 2.096 179.694 177.584 0.024 0.000 1.181 215 A CA 1.993 54.041 52.037 0.018 0.000 0.623 215 A CB -0.699 18.298 19.000 -0.006 0.000 0.818 215 A HN 0.511 nan 8.150 nan 0.000 0.443 216 Q N -0.598 119.218 119.800 0.026 0.000 2.079 216 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 216 Q C 2.044 178.072 176.000 0.046 0.000 0.974 216 Q CA 2.030 57.851 55.803 0.030 0.000 0.840 216 Q CB -0.391 28.362 28.738 0.026 0.000 0.898 216 Q HN 0.648 nan 8.270 nan 0.000 0.430 217 M N -0.828 118.809 119.600 0.061 0.000 2.080 217 M HA -0.220 4.260 4.480 0.000 0.000 0.260 217 M C 1.855 178.203 176.300 0.080 0.000 1.068 217 M CA 1.891 57.240 55.300 0.082 0.000 1.109 217 M CB -0.256 32.408 32.600 0.106 0.000 1.342 217 M HN 0.443 nan 8.290 nan 0.000 0.405 218 C N 0.221 119.563 119.300 0.070 0.000 2.435 218 C HA -0.116 4.344 4.460 0.000 0.000 0.279 218 C C 2.674 177.693 174.990 0.049 0.000 1.321 218 C CA 1.203 60.262 59.018 0.068 0.000 1.752 218 C CB -1.044 26.730 27.740 0.057 0.000 1.959 218 C HN 0.608 nan 8.230 nan 0.000 0.500 219 K N 0.770 121.190 120.400 0.033 0.000 2.062 219 K HA -0.055 4.265 4.320 0.000 0.000 0.205 219 K C 1.917 178.515 176.600 -0.003 0.000 1.051 219 K CA 1.174 57.470 56.287 0.015 0.000 0.941 219 K CB -0.245 32.264 32.500 0.015 0.000 0.719 219 K HN 0.407 nan 8.250 nan 0.000 0.440 220 L N 0.730 121.964 121.223 0.018 0.000 2.042 220 L HA -0.211 4.129 4.340 0.000 0.000 0.210 220 L C 2.652 179.446 176.870 -0.127 0.000 1.076 220 L CA 1.426 56.273 54.840 0.011 0.000 0.749 220 L CB -0.606 41.493 42.059 0.066 0.000 0.893 220 L HN 0.327 nan 8.230 nan 0.000 0.432 221 A N -0.112 122.683 122.820 -0.042 0.000 1.902 221 A HA -0.159 4.161 4.320 0.000 0.000 0.217 221 A C 2.500 180.034 177.584 -0.083 0.000 1.181 221 A CA 1.701 53.730 52.037 -0.014 0.000 0.623 221 A CB -0.714 18.401 19.000 0.192 0.000 0.818 221 A HN 0.409 nan 8.150 nan 0.000 0.443 222 A N -0.439 122.357 122.820 -0.040 0.000 2.015 222 A HA -0.105 4.215 4.320 0.000 0.000 0.219 222 A C 1.783 179.281 177.584 -0.143 0.000 1.163 222 A CA 1.541 53.559 52.037 -0.031 0.000 0.646 222 A CB -0.376 18.632 19.000 0.014 0.000 0.806 222 A HN 0.633 nan 8.150 nan 0.000 0.448 223 E N -1.780 118.253 120.200 -0.277 0.000 2.478 223 E HA 0.264 4.614 4.350 0.000 0.000 0.194 223 E C 1.140 177.282 176.600 -0.763 0.000 1.045 223 E CA 0.329 56.460 56.400 -0.447 0.000 0.868 223 E CB 0.018 29.451 29.700 -0.446 0.000 0.885 223 E HN 0.709 nan 8.360 nan 0.000 0.505 224 G N 1.558 109.857 108.800 -0.834 0.000 2.157 224 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 224 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 224 G C -0.063 174.149 174.900 -1.147 0.000 0.979 224 G CA -0.151 44.276 45.100 -1.121 0.000 0.650 224 G HN 0.323 nan 8.290 nan 0.000 0.529 225 H N 0.495 119.187 119.070 -0.630 0.000 2.799 225 H HA 0.440 4.997 4.556 0.000 0.000 0.225 225 H C 1.207 176.378 175.328 -0.260 0.000 1.904 225 H CA -1.006 54.843 56.048 -0.332 0.000 1.344 225 H CB -0.675 28.986 29.762 -0.169 0.000 1.744 225 H HN 0.312 nan 8.280 nan 0.000 0.542 226 F N 0.784 120.794 119.950 0.100 0.000 2.259 226 F HA -0.061 4.466 4.527 0.000 0.000 0.298 226 F C 2.472 178.315 175.800 0.071 0.000 1.088 226 F CA 0.862 58.902 58.000 0.068 0.000 1.358 226 F CB -0.409 38.617 39.000 0.042 0.000 1.040 226 F HN 0.466 nan 8.300 nan 0.000 0.505 227 A N 0.101 123.053 122.820 0.221 0.000 1.898 227 A HA -0.167 4.153 4.320 0.000 0.000 0.216 227 A C 2.044 179.693 177.584 0.108 0.000 1.181 227 A CA 1.674 53.797 52.037 0.144 0.000 0.620 227 A CB -0.682 18.383 19.000 0.108 0.000 0.819 227 A HN 0.292 nan 8.150 nan 0.000 0.442 228 E N 0.090 120.344 120.200 0.091 0.000 2.110 228 E HA -0.039 4.311 4.350 0.000 0.000 0.193 228 E C 2.162 178.811 176.600 0.081 0.000 0.988 228 E CA 1.334 57.772 56.400 0.064 0.000 0.804 228 E CB -0.396 29.327 29.700 0.039 0.000 0.745 228 E HN 0.591 nan 8.360 nan 0.000 0.458 229 A N 0.940 123.826 122.820 0.110 0.000 1.929 229 A HA -0.140 4.180 4.320 0.000 0.000 0.216 229 A C 1.928 179.590 177.584 0.130 0.000 1.176 229 A CA 1.107 53.217 52.037 0.122 0.000 0.628 229 A CB -0.265 18.825 19.000 0.149 0.000 0.816 229 A HN 0.088 nan 8.150 nan 0.000 0.444 230 R N -0.345 120.238 120.500 0.138 0.000 2.115 230 R HA -0.063 4.277 4.340 0.000 0.000 0.230 230 R C 1.908 178.270 176.300 0.104 0.000 1.111 230 R CA 1.330 57.504 56.100 0.124 0.000 0.976 230 R CB -0.758 29.611 30.300 0.115 0.000 0.870 230 R HN 0.385 nan 8.270 nan 0.000 0.445 231 V N 1.902 121.868 119.914 0.088 0.000 2.287 231 V HA -0.246 3.874 4.120 0.000 0.000 0.248 231 V C 2.350 178.489 176.094 0.075 0.000 1.053 231 V CA 1.777 64.120 62.300 0.071 0.000 1.027 231 V CB -0.417 31.437 31.823 0.052 0.000 0.646 231 V HN 0.232 nan 8.190 nan 0.000 0.447 232 I N 0.092 120.709 120.570 0.079 0.000 2.202 232 I HA -0.256 3.914 4.170 0.000 0.000 0.242 232 I C 2.486 178.663 176.117 0.100 0.000 1.091 232 I CA 1.870 63.218 61.300 0.079 0.000 1.368 232 I CB -0.636 37.412 38.000 0.079 0.000 1.058 232 I HN 0.394 nan 8.210 nan 0.000 0.410 233 N N 0.456 119.235 118.700 0.131 0.000 2.137 233 N HA -0.249 4.491 4.740 0.000 0.000 0.190 233 N C 1.919 177.510 175.510 0.134 0.000 1.017 233 N CA 1.256 54.412 53.050 0.176 0.000 0.859 233 N CB 0.118 38.719 38.487 0.190 0.000 1.002 233 N HN 0.341 nan 8.380 nan 0.000 0.428 234 Q N 0.759 120.630 119.800 0.118 0.000 2.119 234 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 234 Q C 1.956 178.054 176.000 0.163 0.000 0.972 234 Q CA 0.820 56.695 55.803 0.119 0.000 0.847 234 Q CB -0.254 28.551 28.738 0.112 0.000 0.903 234 Q HN 0.380 nan 8.270 nan 0.000 0.433 235 R N -0.315 120.273 120.500 0.147 0.000 2.096 235 R HA -0.090 4.250 4.340 0.000 0.000 0.235 235 R C 1.606 177.998 176.300 0.153 0.000 1.127 235 R CA 0.804 57.014 56.100 0.183 0.000 0.968 235 R CB 0.019 30.365 30.300 0.076 0.000 0.861 235 R HN 0.145 nan 8.270 nan 0.000 0.440 236 L N -0.361 120.855 121.223 -0.011 0.000 2.509 236 L HA 0.029 4.369 4.340 0.000 0.000 0.222 236 L C 1.931 178.510 176.870 -0.485 0.000 1.123 236 L CA 0.796 55.487 54.840 -0.248 0.000 0.856 236 L CB -0.386 41.479 42.059 -0.323 0.000 0.985 236 L HN 0.096 nan 8.230 nan 0.000 0.456 237 M N 0.734 120.204 119.600 -0.216 0.000 2.117 237 M HA -0.067 4.413 4.480 0.000 0.000 0.262 237 M C -0.706 175.542 176.300 -0.087 0.000 1.065 237 M CA 2.013 57.261 55.300 -0.087 0.000 1.114 237 M CB -1.293 31.326 32.600 0.032 0.000 1.361 237 M HN -0.015 nan 8.290 nan 0.000 0.408 238 P HA -0.151 nan 4.420 nan 0.000 0.216 238 P C 1.638 178.910 177.300 -0.047 0.000 1.150 238 P CA 1.017 64.037 63.100 -0.134 0.000 0.837 238 P CB -0.172 31.366 31.700 -0.271 0.000 0.786 239 L N -1.055 120.122 121.223 -0.076 0.000 2.046 239 L HA -0.180 4.160 4.340 0.000 0.000 0.208 239 L C 2.326 179.249 176.870 0.088 0.000 1.077 239 L CA 1.984 56.810 54.840 -0.024 0.000 0.747 239 L CB -1.724 40.296 42.059 -0.066 0.000 0.896 239 L HN 0.115 nan 8.230 nan 0.000 0.432 240 H N -0.834 118.306 119.070 0.117 0.000 2.422 240 H HA -0.088 4.468 4.556 0.000 0.000 0.298 240 H C 2.039 177.525 175.328 0.263 0.000 1.098 240 H CA 1.660 57.818 56.048 0.184 0.000 1.315 240 H CB -0.341 29.493 29.762 0.120 0.000 1.382 240 H HN 0.509 nan 8.280 nan 0.000 0.523 241 N N -0.061 118.810 118.700 0.285 0.000 2.258 241 N HA -0.062 4.678 4.740 0.000 0.000 0.183 241 N C 1.631 177.293 175.510 0.254 0.000 1.029 241 N CA 0.285 53.480 53.050 0.242 0.000 0.857 241 N CB 0.317 38.878 38.487 0.123 0.000 1.008 241 N HN -0.020 nan 8.380 nan 0.000 0.433 242 K N 0.678 121.163 120.400 0.141 0.000 2.365 242 K HA 0.074 4.395 4.320 0.000 0.000 0.199 242 K C 1.048 177.664 176.600 0.027 0.000 1.045 242 K CA 0.277 56.610 56.287 0.077 0.000 0.962 242 K CB -0.184 32.335 32.500 0.033 0.000 0.759 242 K HN 0.130 nan 8.250 nan 0.000 0.469 243 L N -0.149 121.065 121.223 -0.014 0.000 2.549 243 L HA -0.020 4.320 4.340 0.000 0.000 0.229 243 L C 0.697 177.199 176.870 -0.612 0.000 1.158 243 L CA 1.235 55.906 54.840 -0.282 0.000 0.842 243 L CB -0.685 41.157 42.059 -0.361 0.000 0.952 243 L HN 0.016 nan 8.230 nan 0.000 0.452 244 F N -3.386 116.592 119.950 0.047 0.000 2.735 244 F HA 0.217 4.744 4.527 0.000 0.000 0.308 244 F C 1.599 177.413 175.800 0.023 0.000 1.112 244 F CA -0.100 57.922 58.000 0.037 0.000 1.235 244 F CB -0.270 38.754 39.000 0.040 0.000 1.027 244 F HN -0.255 nan 8.300 nan 0.000 0.528 245 V N -0.020 119.955 119.914 0.102 0.000 2.515 245 V HA -0.081 4.039 4.120 0.000 0.000 0.250 245 V C 0.783 176.899 176.094 0.036 0.000 1.058 245 V CA 1.829 64.165 62.300 0.060 0.000 1.064 245 V CB -0.045 31.788 31.823 0.017 0.000 0.675 245 V HN 0.269 nan 8.190 nan 0.000 0.461 246 E N -0.530 119.681 120.200 0.018 0.000 2.336 246 E HA 0.401 4.751 4.350 0.000 0.000 0.267 246 E C -2.711 173.907 176.600 0.029 0.000 0.906 246 E CA -2.472 53.936 56.400 0.013 0.000 0.781 246 E CB 1.743 31.430 29.700 -0.021 0.000 1.261 246 E HN 0.055 nan 8.360 nan 0.000 0.436 247 P HA -0.133 nan 4.420 nan 0.000 0.260 247 P C -0.674 176.647 177.300 0.036 0.000 1.172 247 P CA 0.399 63.536 63.100 0.062 0.000 0.760 247 P CB 0.227 31.953 31.700 0.043 0.000 0.773 248 N N 5.113 123.850 118.700 0.062 0.000 2.458 248 N HA 0.004 4.744 4.740 0.000 0.000 0.258 248 N C -1.627 173.899 175.510 0.026 0.000 1.219 248 N CA -0.968 52.079 53.050 -0.005 0.000 0.902 248 N CB 0.538 39.063 38.487 0.064 0.000 1.076 248 N HN 0.249 nan 8.380 nan 0.000 0.455 249 P HA 0.200 nan 4.420 nan 0.000 0.254 249 P C 1.030 178.320 177.300 -0.016 0.000 1.620 249 P CA -0.071 63.013 63.100 -0.027 0.000 1.050 249 P CB 0.077 31.771 31.700 -0.010 0.000 1.539 250 I N 1.236 121.801 120.570 -0.008 0.000 2.099 250 I HA -0.169 4.002 4.170 0.000 0.000 0.239 250 I C -0.545 175.595 176.117 0.039 0.000 1.066 250 I CA 1.751 63.060 61.300 0.014 0.000 1.324 250 I CB -2.033 35.969 38.000 0.004 0.000 1.037 250 I HN 0.060 nan 8.210 nan 0.000 0.401 251 P HA -0.153 nan 4.420 nan 0.000 0.215 251 P C 1.973 179.324 177.300 0.085 0.000 1.153 251 P CA 1.168 64.288 63.100 0.034 0.000 0.853 251 P CB 0.037 31.701 31.700 -0.061 0.000 0.788 252 V N -0.374 119.535 119.914 -0.010 0.000 2.591 252 V HA -0.148 3.972 4.120 0.000 0.000 0.249 252 V C 2.105 178.206 176.094 0.011 0.000 1.053 252 V CA 1.725 64.018 62.300 -0.012 0.000 1.068 252 V CB -0.751 31.034 31.823 -0.064 0.000 0.689 252 V HN 0.015 nan 8.190 nan 0.000 0.462 253 K N -1.299 119.118 120.400 0.028 0.000 2.097 253 K HA -0.222 4.098 4.320 0.000 0.000 0.205 253 K C 1.840 178.460 176.600 0.033 0.000 1.050 253 K CA 1.936 58.234 56.287 0.019 0.000 0.938 253 K CB -0.327 32.190 32.500 0.029 0.000 0.718 253 K HN 0.683 nan 8.250 nan 0.000 0.442 254 W N 1.520 122.791 121.300 -0.048 0.000 2.355 254 W HA -0.225 4.435 4.660 0.000 0.000 0.309 254 W C 2.093 178.584 176.519 -0.047 0.000 1.206 254 W CA 2.182 59.501 57.345 -0.043 0.000 1.284 254 W CB -0.363 29.073 29.460 -0.040 0.000 1.145 254 W HN 0.071 nan 8.180 nan 0.000 0.502 255 A N -0.380 122.433 122.820 -0.011 0.000 1.908 255 A HA -0.258 4.062 4.320 0.000 0.000 0.218 255 A C 2.006 179.413 177.584 -0.295 0.000 1.181 255 A CA 2.001 53.929 52.037 -0.183 0.000 0.627 255 A CB -1.543 17.468 19.000 0.017 0.000 0.818 255 A HN 0.420 nan 8.150 nan 0.000 0.445 256 C N -0.687 118.491 119.300 -0.203 0.000 2.413 256 C HA -0.091 4.369 4.460 0.000 0.000 0.276 256 C C 2.721 177.548 174.990 -0.272 0.000 1.248 256 C CA 1.368 60.258 59.018 -0.213 0.000 1.742 256 C CB -0.909 26.747 27.740 -0.141 0.000 2.017 256 C HN 0.668 nan 8.230 nan 0.000 0.481 257 K N 0.825 121.033 120.400 -0.319 0.000 2.057 257 K HA -0.180 4.140 4.320 0.000 0.000 0.206 257 K C 1.977 178.320 176.600 -0.427 0.000 1.050 257 K CA 1.680 57.767 56.287 -0.334 0.000 0.935 257 K CB -0.244 32.066 32.500 -0.317 0.000 0.715 257 K HN 0.382 nan 8.250 nan 0.000 0.439 258 E N 0.516 120.309 120.200 -0.679 0.000 2.153 258 E HA -0.138 4.212 4.350 0.000 0.000 0.194 258 E C 1.604 177.987 176.600 -0.361 0.000 0.988 258 E CA 0.807 56.826 56.400 -0.635 0.000 0.811 258 E CB 0.002 29.085 29.700 -1.029 0.000 0.746 258 E HN 0.145 nan 8.360 nan 0.000 0.466 259 L N -0.943 120.087 121.223 -0.323 0.000 2.492 259 L HA 0.249 4.589 4.340 0.000 0.000 0.223 259 L C 1.700 178.444 176.870 -0.211 0.000 1.132 259 L CA 1.329 56.027 54.840 -0.237 0.000 0.850 259 L CB -0.271 41.642 42.059 -0.243 0.000 0.966 259 L HN 0.367 nan 8.230 nan 0.000 0.454 260 G N -1.293 107.378 108.800 -0.215 0.000 2.157 260 G HA2 -0.296 3.665 3.960 0.000 0.000 0.248 260 G HA3 -0.296 3.665 3.960 0.000 0.000 0.248 260 G C 1.101 175.896 174.900 -0.174 0.000 0.979 260 G CA 0.513 45.511 45.100 -0.171 0.000 0.650 260 G HN 0.354 nan 8.290 nan 0.000 0.529 261 L N -0.145 120.945 121.223 -0.221 0.000 2.313 261 L HA 0.288 4.628 4.340 0.000 0.000 0.214 261 L C 1.513 178.288 176.870 -0.160 0.000 1.119 261 L CA 1.376 56.076 54.840 -0.233 0.000 0.809 261 L CB -0.006 41.842 42.059 -0.350 0.000 0.933 261 L HN 0.530 nan 8.230 nan 0.000 0.449 262 V N -5.766 114.061 119.914 -0.144 0.000 2.962 262 V HA 0.704 4.824 4.120 0.000 0.000 0.313 262 V C 0.630 176.668 176.094 -0.094 0.000 1.099 262 V CA -0.405 61.835 62.300 -0.101 0.000 0.971 262 V CB 1.548 33.320 31.823 -0.085 0.000 1.028 262 V HN -0.089 nan 8.190 nan 0.000 0.430 263 A N 2.256 125.037 122.820 -0.065 0.000 1.872 263 A HA 0.306 4.626 4.320 0.000 0.000 0.214 263 A C 1.334 178.887 177.584 -0.052 0.000 1.187 263 A CA 1.778 53.782 52.037 -0.055 0.000 0.614 263 A CB -0.518 18.460 19.000 -0.037 0.000 0.826 263 A HN 1.751 nan 8.150 nan 0.000 0.442 264 T N -2.614 111.915 114.554 -0.042 0.000 2.906 264 T HA 0.459 4.809 4.350 0.000 0.000 0.295 264 T C -0.547 174.139 174.700 -0.024 0.000 1.075 264 T CA 0.025 62.109 62.100 -0.027 0.000 1.005 264 T CB 1.893 70.756 68.868 -0.009 0.000 1.136 264 T HN 0.193 nan 8.240 nan 0.000 0.498 265 D N 0.453 120.853 120.400 0.001 0.000 2.358 265 D HA 0.126 4.766 4.640 0.000 0.000 0.224 265 D C 0.218 176.544 176.300 0.043 0.000 1.123 265 D CA -0.288 53.730 54.000 0.031 0.000 0.833 265 D CB -0.582 40.278 40.800 0.100 0.000 0.946 265 D HN 0.504 nan 8.370 nan 0.000 0.505 266 T N 1.037 115.606 114.554 0.025 0.000 2.928 266 T HA 0.313 4.663 4.350 0.000 0.000 0.305 266 T C 0.359 175.070 174.700 0.018 0.000 1.035 266 T CA 0.012 62.126 62.100 0.023 0.000 1.145 266 T CB 0.673 69.550 68.868 0.014 0.000 0.963 266 T HN 0.058 nan 8.240 nan 0.000 0.545 267 L N 2.417 123.651 121.223 0.018 0.000 2.260 267 L HA 0.652 4.992 4.340 0.000 0.000 0.265 267 L C 0.581 177.457 176.870 0.010 0.000 1.015 267 L CA -1.148 53.700 54.840 0.013 0.000 0.826 267 L CB 1.095 43.163 42.059 0.015 0.000 1.373 267 L HN 0.384 nan 8.230 nan 0.000 0.450 268 R N 0.164 120.668 120.500 0.007 0.000 2.532 268 R HA 0.610 4.950 4.340 0.000 0.000 0.295 268 R C -1.103 175.198 176.300 0.003 0.000 0.968 268 R CA -0.931 55.172 56.100 0.005 0.000 0.916 268 R CB 1.347 31.650 30.300 0.005 0.000 1.124 268 R HN 0.398 nan 8.270 nan 0.000 0.463 269 L N 3.825 125.049 121.223 0.002 0.000 2.483 269 L HA 0.088 4.428 4.340 0.000 0.000 0.276 269 L C -1.007 175.860 176.870 -0.005 0.000 1.213 269 L CA -0.947 53.892 54.840 -0.001 0.000 0.843 269 L CB 0.421 42.479 42.059 -0.002 0.000 1.107 269 L HN 0.487 nan 8.230 nan 0.000 0.487 270 P HA 0.067 nan 4.420 nan 0.000 0.256 270 P C -0.199 177.101 177.300 -0.001 0.000 1.384 270 P CA 0.102 63.199 63.100 -0.005 0.000 0.879 270 P CB 0.368 32.063 31.700 -0.008 0.000 1.403 271 M N 1.037 120.638 119.600 0.001 0.000 2.238 271 M HA 0.193 4.673 4.480 0.000 0.000 0.347 271 M C 0.808 177.110 176.300 0.004 0.000 1.173 271 M CA 0.593 55.896 55.300 0.004 0.000 1.147 271 M CB 0.506 33.110 32.600 0.007 0.000 1.547 271 M HN -0.029 nan 8.290 nan 0.000 0.455 272 T N 0.802 115.358 114.554 0.004 0.000 2.930 272 T HA 0.734 5.084 4.350 0.000 0.000 0.290 272 T C -2.714 171.988 174.700 0.002 0.000 1.052 272 T CA -1.996 60.105 62.100 0.002 0.000 1.017 272 T CB 1.315 70.181 68.868 -0.002 0.000 1.137 272 T HN 0.306 nan 8.240 nan 0.000 0.511 273 P HA 0.169 nan 4.420 nan 0.000 0.266 273 P C 0.077 177.364 177.300 -0.022 0.000 1.193 273 P CA -0.485 62.618 63.100 0.005 0.000 0.770 273 P CB 0.287 31.992 31.700 0.008 0.000 0.836 274 I N 1.700 122.247 120.570 -0.038 0.000 2.815 274 I HA -0.020 4.150 4.170 0.000 0.000 0.291 274 I C 0.938 176.974 176.117 -0.136 0.000 1.209 274 I CA 0.244 61.478 61.300 -0.111 0.000 1.431 274 I CB 0.557 38.431 38.000 -0.210 0.000 1.351 274 I HN 0.463 nan 8.210 nan 0.000 0.585 275 T N 2.328 116.801 114.554 -0.134 0.000 2.788 275 T HA 0.123 4.473 4.350 0.000 0.000 0.287 275 T C 0.811 175.402 174.700 -0.182 0.000 1.007 275 T CA -0.598 61.428 62.100 -0.123 0.000 1.005 275 T CB 0.923 69.738 68.868 -0.089 0.000 1.012 275 T HN 0.581 nan 8.240 nan 0.000 0.530 276 D N 0.279 120.594 120.400 -0.143 0.000 2.144 276 D HA -0.082 4.558 4.640 0.000 0.000 0.200 276 D C 2.208 178.407 176.300 -0.169 0.000 0.978 276 D CA 1.319 55.224 54.000 -0.158 0.000 0.833 276 D CB -0.429 40.313 40.800 -0.096 0.000 0.961 276 D HN 0.604 nan 8.370 nan 0.000 0.470 277 S N 0.164 115.787 115.700 -0.129 0.000 2.382 277 S HA -0.084 4.386 4.470 0.000 0.000 0.228 277 S C 2.115 176.628 174.600 -0.145 0.000 1.027 277 S CA 1.732 59.865 58.200 -0.111 0.000 0.991 277 S CB -0.407 62.748 63.200 -0.075 0.000 0.823 277 S HN 0.287 nan 8.310 nan 0.000 0.469 278 G N 1.127 109.821 108.800 -0.178 0.000 2.418 278 G HA2 -0.162 3.799 3.960 0.000 0.000 0.217 278 G HA3 -0.162 3.799 3.960 0.000 0.000 0.217 278 G C 1.593 176.281 174.900 -0.354 0.000 1.158 278 G CA 0.546 45.521 45.100 -0.209 0.000 0.771 278 G HN 0.504 nan 8.290 nan 0.000 0.545 279 R N 0.208 120.388 120.500 -0.534 0.000 2.094 279 R HA -0.146 4.194 4.340 0.000 0.000 0.239 279 R C 3.053 179.036 176.300 -0.528 0.000 1.137 279 R CA 2.159 57.706 56.100 -0.923 0.000 0.943 279 R CB -0.236 29.606 30.300 -0.763 0.000 0.850 279 R HN 0.550 nan 8.270 nan 0.000 0.433 280 E N -1.100 118.940 120.200 -0.266 0.000 2.158 280 E HA -0.064 4.286 4.350 0.000 0.000 0.191 280 E C 1.828 178.387 176.600 -0.069 0.000 0.982 280 E CA 1.405 57.736 56.400 -0.116 0.000 0.823 280 E CB -1.015 28.641 29.700 -0.074 0.000 0.766 280 E HN 0.447 nan 8.360 nan 0.000 0.468 281 T N 0.757 115.257 114.554 -0.089 0.000 2.708 281 T HA -0.104 4.246 4.350 0.000 0.000 0.266 281 T C 2.027 176.718 174.700 -0.016 0.000 1.037 281 T CA 1.614 63.687 62.100 -0.046 0.000 1.146 281 T CB -0.441 68.395 68.868 -0.053 0.000 0.865 281 T HN 0.263 nan 8.240 nan 0.000 0.435 282 V N 1.143 121.037 119.914 -0.033 0.000 2.379 282 V HA -0.080 4.040 4.120 0.000 0.000 0.245 282 V C 2.594 178.790 176.094 0.169 0.000 1.044 282 V CA 1.492 63.832 62.300 0.068 0.000 1.036 282 V CB -0.565 31.323 31.823 0.109 0.000 0.664 282 V HN 0.323 nan 8.190 nan 0.000 0.453 283 R N 0.302 120.921 120.500 0.199 0.000 2.081 283 R HA -0.166 4.174 4.340 0.000 0.000 0.235 283 R C 2.270 178.650 176.300 0.135 0.000 1.131 283 R CA 1.663 57.914 56.100 0.252 0.000 0.960 283 R CB -0.416 30.045 30.300 0.268 0.000 0.856 283 R HN 0.494 nan 8.270 nan 0.000 0.436 284 A N 0.424 123.296 122.820 0.087 0.000 1.930 284 A HA -0.070 4.250 4.320 0.000 0.000 0.217 284 A C 2.285 179.921 177.584 0.088 0.000 1.175 284 A CA 1.551 53.633 52.037 0.074 0.000 0.627 284 A CB -0.616 18.412 19.000 0.047 0.000 0.815 284 A HN 0.523 nan 8.150 nan 0.000 0.443 285 A N -0.282 122.581 122.820 0.071 0.000 1.930 285 A HA 0.032 4.352 4.320 0.000 0.000 0.217 285 A C 2.127 179.763 177.584 0.086 0.000 1.175 285 A CA 1.320 53.392 52.037 0.058 0.000 0.627 285 A CB -0.531 18.485 19.000 0.027 0.000 0.815 285 A HN 0.461 nan 8.150 nan 0.000 0.443 286 L N -0.628 120.649 121.223 0.090 0.000 2.046 286 L HA -0.198 4.142 4.340 0.000 0.000 0.208 286 L C 2.852 179.764 176.870 0.069 0.000 1.077 286 L CA 1.647 56.531 54.840 0.073 0.000 0.747 286 L CB -0.468 41.634 42.059 0.071 0.000 0.896 286 L HN 0.271 nan 8.230 nan 0.000 0.432 287 K N -1.684 118.764 120.400 0.081 0.000 2.057 287 K HA -0.193 4.127 4.320 0.000 0.000 0.206 287 K C 2.148 178.791 176.600 0.071 0.000 1.050 287 K CA 1.077 57.403 56.287 0.064 0.000 0.935 287 K CB -0.755 31.783 32.500 0.063 0.000 0.715 287 K HN 0.477 nan 8.250 nan 0.000 0.439 288 H N -0.081 118.997 119.070 0.012 0.000 2.422 288 H HA 0.016 4.572 4.556 0.000 0.000 0.298 288 H C 1.835 177.163 175.328 -0.001 0.000 1.098 288 H CA 1.674 57.725 56.048 0.006 0.000 1.315 288 H CB -0.095 29.670 29.762 0.004 0.000 1.382 288 H HN 0.317 nan 8.280 nan 0.000 0.523 289 A N -0.248 122.655 122.820 0.138 0.000 2.119 289 A HA 0.172 4.492 4.320 0.000 0.000 0.216 289 A C 1.882 179.480 177.584 0.024 0.000 1.152 289 A CA 1.103 53.185 52.037 0.075 0.000 0.708 289 A CB -0.432 18.601 19.000 0.056 0.000 0.805 289 A HN 0.604 nan 8.150 nan 0.000 0.460 290 G N -1.214 107.593 108.800 0.010 0.000 2.149 290 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 290 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 290 G C 0.523 175.426 174.900 0.005 0.000 1.018 290 G CA 0.455 45.553 45.100 -0.004 0.000 0.728 290 G HN 0.496 nan 8.290 nan 0.000 0.508 291 L N -1.472 119.757 121.223 0.011 0.000 2.554 291 L HA 0.499 4.839 4.340 0.000 0.000 0.225 291 L C 1.455 178.317 176.870 -0.013 0.000 1.104 291 L CA 0.317 55.158 54.840 0.002 0.000 0.866 291 L CB 0.072 42.133 42.059 0.003 0.000 1.047 291 L HN 0.266 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.220 121.223 -0.004 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502