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 2z6i_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTRITELLKI DYPIFQGGXA WVADGDLAGA VSKAGGLGII GGGNAPKEVV DATA SEQUENCE KANIDKIKSL TDKPFGVNIX LLSPFVEDIV DLVIEEGVKV VTTGAGNPSK DATA SEQUENCE YXERFHEAGI IVIPVVPSVA LAKRXEKIGA DAVIAEGXEA GGHIGKLTTX DATA SEQUENCE TLVRQVATAI SIPVIAAGGI ADGEGAAAGF XLGAEAVQVG TRFVVAKESN DATA SEQUENCE AHPNYKEKIL KARDIDTTIS AQHFGHAVRA IKNQLTRDFE LAEKDAFKQE DATA SEQUENCE DPDLEIFEQX GAGALAKAVV HGDVDGGSVX AGQIAGLVSK EETAEEILKD DATA SEQUENCE LYYGAAKKIQ EEASRWTGVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.648 176.600 0.079 0.000 0.988 2 K CA 0.000 56.328 56.287 0.068 0.000 0.838 2 K CB 0.000 32.526 32.500 0.044 0.000 1.064 3 T N -1.477 113.137 114.554 0.101 0.000 2.926 3 T HA 0.427 4.778 4.350 0.001 0.000 0.289 3 T C 0.805 175.554 174.700 0.081 0.000 1.054 3 T CA -1.048 61.120 62.100 0.114 0.000 1.015 3 T CB 1.885 70.866 68.868 0.188 0.000 1.167 3 T HN 0.663 nan 8.240 nan 0.000 0.526 4 R N -0.150 120.391 120.500 0.068 0.000 2.170 4 R HA -0.056 4.285 4.340 0.001 0.000 0.242 4 R C 1.873 178.206 176.300 0.056 0.000 1.145 4 R CA 1.101 57.230 56.100 0.049 0.000 0.984 4 R CB -0.434 29.887 30.300 0.036 0.000 0.869 4 R HN 0.583 nan 8.270 nan 0.000 0.455 5 I N 0.421 121.035 120.570 0.073 0.000 2.277 5 I HA -0.184 3.987 4.170 0.001 0.000 0.243 5 I C 2.618 178.803 176.117 0.113 0.000 1.094 5 I CA 1.714 63.073 61.300 0.098 0.000 1.393 5 I CB -1.504 36.548 38.000 0.087 0.000 1.078 5 I HN 0.259 nan 8.210 nan 0.000 0.417 6 T N -1.289 113.329 114.554 0.106 0.000 2.833 6 T HA -0.151 4.200 4.350 0.001 0.000 0.269 6 T C 1.687 176.413 174.700 0.042 0.000 1.054 6 T CA 1.060 63.205 62.100 0.076 0.000 1.135 6 T CB -0.204 68.701 68.868 0.062 0.000 0.869 6 T HN 0.189 nan 8.240 nan 0.000 0.466 7 E N 0.959 121.184 120.200 0.041 0.000 2.046 7 E HA 0.032 4.382 4.350 0.001 0.000 0.190 7 E C 2.196 178.807 176.600 0.017 0.000 0.982 7 E CA 0.733 57.147 56.400 0.023 0.000 0.800 7 E CB -0.579 29.135 29.700 0.024 0.000 0.756 7 E HN 0.458 nan 8.360 nan 0.000 0.449 8 L N 0.666 121.905 121.223 0.028 0.000 2.046 8 L HA -0.119 4.222 4.340 0.001 0.000 0.208 8 L C 2.043 178.917 176.870 0.006 0.000 1.077 8 L CA 1.624 56.475 54.840 0.019 0.000 0.747 8 L CB -0.325 41.754 42.059 0.033 0.000 0.896 8 L HN 0.049 nan 8.230 nan 0.000 0.432 9 L N -0.906 120.328 121.223 0.017 0.000 2.567 9 L HA 0.103 4.444 4.340 0.001 0.000 0.225 9 L C 0.385 177.239 176.870 -0.028 0.000 1.119 9 L CA -0.202 54.630 54.840 -0.013 0.000 0.871 9 L CB -0.184 41.875 42.059 0.000 0.000 1.036 9 L HN 0.127 nan 8.230 nan 0.000 0.459 10 K N 1.805 122.197 120.400 -0.015 0.000 3.257 10 K HA -0.164 4.156 4.320 0.001 0.000 0.270 10 K C -0.369 176.209 176.600 -0.036 0.000 0.984 10 K CA 0.847 57.119 56.287 -0.025 0.000 0.739 10 K CB -2.077 30.404 32.500 -0.032 0.000 1.351 10 K HN 0.587 nan 8.250 nan 0.000 0.463 11 I N -3.937 116.616 120.570 -0.028 0.000 2.957 11 I HA 0.430 4.601 4.170 0.001 0.000 0.310 11 I C 0.827 176.887 176.117 -0.094 0.000 1.063 11 I CA -0.998 60.273 61.300 -0.049 0.000 1.033 11 I CB 1.704 39.700 38.000 -0.007 0.000 1.230 11 I HN -0.284 nan 8.210 nan 0.000 0.447 12 D N 1.139 121.413 120.400 -0.211 0.000 2.183 12 D HA 0.057 4.698 4.640 0.001 0.000 0.205 12 D C -0.301 175.726 176.300 -0.455 0.000 0.962 12 D CA 1.678 55.447 54.000 -0.386 0.000 0.849 12 D CB 0.034 40.457 40.800 -0.629 0.000 0.978 12 D HN 0.506 nan 8.370 nan 0.000 0.488 13 Y N 0.362 120.548 120.300 -0.192 0.000 2.377 13 Y HA 0.300 4.851 4.550 0.002 0.000 0.339 13 Y C -1.745 174.142 175.900 -0.021 0.000 1.011 13 Y CA -2.549 55.381 58.100 -0.284 0.000 1.093 13 Y CB 1.990 40.274 38.460 -0.293 0.000 1.201 13 Y HN -0.187 nan 8.280 nan 0.000 0.455 14 P HA 0.153 nan 4.420 nan 0.000 0.225 14 P C -0.684 176.765 177.300 0.248 0.000 1.768 14 P CA 0.720 63.986 63.100 0.276 0.000 0.943 14 P CB -0.376 31.565 31.700 0.401 0.000 1.936 15 I N 1.129 121.870 120.570 0.286 0.000 2.499 15 I HA 0.353 4.524 4.170 0.001 0.000 0.288 15 I C -0.309 176.085 176.117 0.462 0.000 1.048 15 I CA -1.007 60.461 61.300 0.281 0.000 1.062 15 I CB 1.745 39.902 38.000 0.263 0.000 1.238 15 I HN -0.177 nan 8.210 nan 0.000 0.426 16 F N 4.169 124.174 119.950 0.092 0.000 2.421 16 F HA 0.338 4.866 4.527 0.002 0.000 0.337 16 F C 0.534 176.357 175.800 0.039 0.000 1.105 16 F CA -1.102 56.918 58.000 0.034 0.000 1.049 16 F CB 1.365 40.377 39.000 0.019 0.000 1.139 16 F HN 0.421 nan 8.300 nan 0.000 0.479 17 Q N 2.956 122.768 119.800 0.020 0.000 2.337 17 Q HA 0.317 4.658 4.340 0.001 0.000 0.255 17 Q C -0.016 175.986 176.000 0.004 0.000 0.997 17 Q CA -0.321 55.367 55.803 -0.193 0.000 0.925 17 Q CB 1.185 29.413 28.738 -0.850 0.000 1.212 17 Q HN 0.860 nan 8.270 nan 0.000 0.436 18 G N 2.924 111.803 108.800 0.131 0.000 2.432 18 G HA2 0.297 4.257 3.960 0.001 0.000 0.239 18 G HA3 0.297 4.257 3.960 0.001 0.000 0.239 18 G C 0.428 175.363 174.900 0.058 0.000 1.291 18 G CA 0.088 45.261 45.100 0.123 0.000 0.863 18 G HN 0.757 nan 8.290 nan 0.000 0.560 22 W N 0.403 121.693 121.300 -0.018 0.000 0.688 22 W HA -0.372 4.289 4.660 0.001 0.000 0.217 22 W C 1.430 177.898 176.519 -0.084 0.000 0.919 22 W CA 2.032 59.348 57.345 -0.048 0.000 0.341 22 W CB -1.430 28.001 29.460 -0.048 0.000 1.913 22 W HN 0.700 nan 8.180 nan 0.000 1.347 23 V N -0.035 119.941 119.914 0.103 0.000 2.407 23 V HA 0.081 4.202 4.120 0.001 0.000 0.245 23 V C 1.684 177.772 176.094 -0.010 0.000 1.041 23 V CA 1.773 64.074 62.300 0.002 0.000 1.040 23 V CB -0.924 30.874 31.823 -0.041 0.000 0.671 23 V HN 0.338 nan 8.190 nan 0.000 0.455 24 A N 2.050 124.859 122.820 -0.019 0.000 3.004 24 A HA 0.385 4.706 4.320 0.001 0.000 0.286 24 A C 0.082 177.619 177.584 -0.079 0.000 1.632 24 A CA -0.460 51.549 52.037 -0.047 0.000 1.339 24 A CB -0.882 18.093 19.000 -0.042 0.000 1.136 24 A HN 0.604 nan 8.150 nan 0.000 0.577 25 D N 0.215 120.569 120.400 -0.077 0.000 2.506 25 D HA 0.407 5.048 4.640 0.001 0.000 0.272 25 D C 1.377 177.606 176.300 -0.118 0.000 1.214 25 D CA 0.035 53.976 54.000 -0.098 0.000 1.067 25 D CB -0.001 40.753 40.800 -0.076 0.000 1.117 25 D HN 0.063 nan 8.370 nan 0.000 0.578 26 G N -0.837 107.881 108.800 -0.136 0.000 2.450 26 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 26 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 26 G C 1.023 175.836 174.900 -0.146 0.000 1.130 26 G CA 0.742 45.737 45.100 -0.175 0.000 0.760 26 G HN 0.483 nan 8.290 nan 0.000 0.557 27 D N 0.056 120.395 120.400 -0.103 0.000 2.097 27 D HA -0.087 4.554 4.640 0.001 0.000 0.195 27 D C 2.408 178.665 176.300 -0.072 0.000 0.989 27 D CA 0.697 54.651 54.000 -0.078 0.000 0.827 27 D CB -0.286 40.482 40.800 -0.052 0.000 0.966 27 D HN 0.256 nan 8.370 nan 0.000 0.456 28 L N 1.088 122.269 121.223 -0.070 0.000 2.005 28 L HA -0.009 4.332 4.340 0.001 0.000 0.207 28 L C 2.171 178.970 176.870 -0.118 0.000 1.072 28 L CA 1.864 56.663 54.840 -0.068 0.000 0.744 28 L CB -0.961 41.068 42.059 -0.050 0.000 0.895 28 L HN -0.039 nan 8.230 nan 0.000 0.433 29 A N -0.396 122.342 122.820 -0.137 0.000 1.908 29 A HA -0.104 4.217 4.320 0.001 0.000 0.218 29 A C 2.346 179.841 177.584 -0.149 0.000 1.181 29 A CA 1.713 53.657 52.037 -0.156 0.000 0.627 29 A CB -1.679 17.229 19.000 -0.152 0.000 0.818 29 A HN 0.552 nan 8.150 nan 0.000 0.445 30 G N -0.517 108.187 108.800 -0.161 0.000 2.446 30 G HA2 -0.041 3.919 3.960 0.001 0.000 0.217 30 G HA3 -0.041 3.919 3.960 0.001 0.000 0.217 30 G C 1.763 176.613 174.900 -0.084 0.000 1.168 30 G CA 1.605 46.619 45.100 -0.143 0.000 0.771 30 G HN 0.851 nan 8.290 nan 0.000 0.551 31 A N -0.055 122.724 122.820 -0.068 0.000 1.933 31 A HA 0.081 4.402 4.320 0.001 0.000 0.218 31 A C 2.616 180.189 177.584 -0.018 0.000 1.175 31 A CA 1.898 53.918 52.037 -0.028 0.000 0.628 31 A CB -0.562 18.433 19.000 -0.007 0.000 0.814 31 A HN 0.273 nan 8.150 nan 0.000 0.444 32 V N -0.571 119.300 119.914 -0.073 0.000 2.307 32 V HA -0.182 3.938 4.120 0.001 0.000 0.245 32 V C 2.780 178.861 176.094 -0.022 0.000 1.045 32 V CA 2.244 64.492 62.300 -0.087 0.000 1.024 32 V CB -0.786 30.858 31.823 -0.298 0.000 0.651 32 V HN 0.541 nan 8.190 nan 0.000 0.449 33 S N -0.586 115.091 115.700 -0.038 0.000 2.368 33 S HA -0.254 4.216 4.470 0.001 0.000 0.225 33 S C 2.036 176.639 174.600 0.005 0.000 1.030 33 S CA 1.921 60.118 58.200 -0.005 0.000 0.999 33 S CB -0.314 62.897 63.200 0.018 0.000 0.844 33 S HN 0.587 nan 8.310 nan 0.000 0.459 34 K N 1.268 121.667 120.400 -0.002 0.000 2.103 34 K HA -0.058 4.263 4.320 0.001 0.000 0.207 34 K C 1.862 178.477 176.600 0.025 0.000 1.048 34 K CA 1.296 57.586 56.287 0.005 0.000 0.930 34 K CB -0.274 32.225 32.500 -0.002 0.000 0.716 34 K HN 0.315 nan 8.250 nan 0.000 0.444 35 A N -0.510 122.345 122.820 0.058 0.000 2.208 35 A HA 0.189 4.510 4.320 0.001 0.000 0.209 35 A C 1.401 179.069 177.584 0.140 0.000 1.161 35 A CA 1.005 53.114 52.037 0.120 0.000 0.782 35 A CB -0.131 18.970 19.000 0.168 0.000 0.816 35 A HN 0.596 nan 8.150 nan 0.000 0.477 36 G N -2.712 106.122 108.800 0.056 0.000 2.205 36 G HA2 0.049 4.010 3.960 0.001 0.000 0.180 36 G HA3 0.049 4.010 3.960 0.001 0.000 0.180 36 G C 0.690 175.601 174.900 0.019 0.000 1.004 36 G CA 0.110 45.153 45.100 -0.095 0.000 0.670 36 G HN 1.206 nan 8.290 nan 0.000 0.496 37 G N -0.643 108.271 108.800 0.189 0.000 2.531 37 G HA2 0.645 4.605 3.960 0.001 0.000 0.281 37 G HA3 0.645 4.605 3.960 0.001 0.000 0.281 37 G C -0.444 174.497 174.900 0.068 0.000 1.382 37 G CA -0.542 44.674 45.100 0.193 0.000 1.045 37 G HN 0.880 nan 8.290 nan 0.000 0.533 38 L N 1.176 122.431 121.223 0.054 0.000 2.264 38 L HA 0.601 4.942 4.340 0.001 0.000 0.287 38 L C 0.819 177.602 176.870 -0.145 0.000 1.039 38 L CA -0.248 54.524 54.840 -0.113 0.000 0.829 38 L CB 0.583 42.400 42.059 -0.404 0.000 1.211 38 L HN 0.551 nan 8.230 nan 0.000 0.427 39 G N 5.838 114.571 108.800 -0.111 0.000 2.442 39 G HA2 0.478 4.439 3.960 0.001 0.000 0.249 39 G HA3 0.478 4.439 3.960 0.001 0.000 0.249 39 G C -0.553 174.293 174.900 -0.090 0.000 1.263 39 G CA -0.305 44.717 45.100 -0.129 0.000 0.846 39 G HN 0.606 nan 8.290 nan 0.000 0.555 40 I N 2.040 122.547 120.570 -0.106 0.000 2.478 40 I HA 0.238 4.408 4.170 0.001 0.000 0.287 40 I C -0.197 175.887 176.117 -0.056 0.000 1.042 40 I CA -0.632 60.625 61.300 -0.071 0.000 1.067 40 I CB 2.153 40.091 38.000 -0.102 0.000 1.233 40 I HN 0.279 nan 8.210 nan 0.000 0.431 41 I N 4.826 125.380 120.570 -0.026 0.000 2.496 41 I HA 0.171 4.342 4.170 0.001 0.000 0.285 41 I C 1.136 177.217 176.117 -0.059 0.000 1.080 41 I CA 0.142 61.407 61.300 -0.058 0.000 1.404 41 I CB 0.805 38.770 38.000 -0.058 0.000 1.403 41 I HN 0.686 nan 8.210 nan 0.000 0.539 42 G N 4.500 113.255 108.800 -0.075 0.000 2.444 42 G HA2 0.283 4.244 3.960 0.001 0.000 0.303 42 G HA3 0.283 4.244 3.960 0.001 0.000 0.303 42 G C 1.000 175.829 174.900 -0.118 0.000 1.032 42 G CA -0.211 44.843 45.100 -0.076 0.000 1.137 42 G HN 0.953 nan 8.290 nan 0.000 0.430 43 G N 1.983 110.729 108.800 -0.090 0.000 2.422 43 G HA2 0.239 4.200 3.960 0.001 0.000 0.218 43 G HA3 0.239 4.200 3.960 0.001 0.000 0.218 43 G C 1.479 176.308 174.900 -0.119 0.000 1.146 43 G CA 0.836 45.878 45.100 -0.098 0.000 0.769 43 G HN 1.573 nan 8.290 nan 0.000 0.547 44 G N 0.661 109.407 108.800 -0.090 0.000 2.627 44 G HA2 -0.375 3.586 3.960 0.001 0.000 0.312 44 G HA3 -0.375 3.586 3.960 0.001 0.000 0.312 44 G C 0.649 175.539 174.900 -0.016 0.000 1.299 44 G CA 0.603 45.664 45.100 -0.066 0.000 0.989 44 G HN 0.457 nan 8.290 nan 0.000 0.547 45 N N 1.800 120.510 118.700 0.017 0.000 2.251 45 N HA 0.516 5.257 4.740 0.001 0.000 0.217 45 N C 0.808 176.447 175.510 0.215 0.000 1.124 45 N CA 0.763 53.878 53.050 0.108 0.000 0.843 45 N CB 0.353 38.909 38.487 0.115 0.000 1.024 45 N HN 0.926 nan 8.380 nan 0.000 0.501 46 A N 1.785 124.626 122.820 0.035 0.000 2.445 46 A HA 0.332 4.653 4.320 0.001 0.000 0.242 46 A C -1.937 175.595 177.584 -0.086 0.000 1.075 46 A CA -0.707 51.295 52.037 -0.059 0.000 0.777 46 A CB -0.046 18.810 19.000 -0.239 0.000 1.013 46 A HN 0.051 nan 8.150 nan 0.000 0.493 47 P HA 0.136 nan 4.420 nan 0.000 0.274 47 P C 0.471 177.544 177.300 -0.378 0.000 1.256 47 P CA -0.457 62.133 63.100 -0.849 0.000 0.795 47 P CB 0.733 31.852 31.700 -0.969 0.000 1.038 48 K N 0.829 121.044 120.400 -0.308 0.000 2.059 48 K HA -0.216 4.105 4.320 0.001 0.000 0.212 48 K C 1.907 178.423 176.600 -0.139 0.000 1.050 48 K CA 2.002 58.193 56.287 -0.159 0.000 0.927 48 K CB -0.205 32.227 32.500 -0.113 0.000 0.714 48 K HN 0.486 nan 8.250 nan 0.000 0.447 49 E N 0.417 120.524 120.200 -0.155 0.000 2.153 49 E HA -0.151 4.200 4.350 0.001 0.000 0.194 49 E C 1.986 178.517 176.600 -0.114 0.000 0.988 49 E CA 1.331 57.662 56.400 -0.116 0.000 0.811 49 E CB -0.478 29.159 29.700 -0.106 0.000 0.746 49 E HN 0.216 nan 8.360 nan 0.000 0.466 50 V N 1.619 121.447 119.914 -0.143 0.000 2.323 50 V HA -0.184 3.937 4.120 0.001 0.000 0.244 50 V C 2.727 178.736 176.094 -0.141 0.000 1.041 50 V CA 1.421 63.636 62.300 -0.142 0.000 1.025 50 V CB -0.283 31.435 31.823 -0.175 0.000 0.656 50 V HN 0.104 nan 8.190 nan 0.000 0.451 51 V N 0.100 119.929 119.914 -0.142 0.000 2.407 51 V HA -0.276 3.845 4.120 0.001 0.000 0.248 51 V C 2.401 178.441 176.094 -0.090 0.000 1.055 51 V CA 2.226 64.456 62.300 -0.117 0.000 1.049 51 V CB -0.720 31.045 31.823 -0.097 0.000 0.662 51 V HN 0.547 nan 8.190 nan 0.000 0.455 52 K N 0.403 120.755 120.400 -0.080 0.000 2.097 52 K HA -0.169 4.152 4.320 0.001 0.000 0.206 52 K C 2.230 178.787 176.600 -0.071 0.000 1.049 52 K CA 1.446 57.697 56.287 -0.061 0.000 0.933 52 K CB -0.313 32.155 32.500 -0.053 0.000 0.717 52 K HN 0.428 nan 8.250 nan 0.000 0.442 53 A N 1.767 124.539 122.820 -0.080 0.000 1.908 53 A HA -0.211 4.110 4.320 0.001 0.000 0.218 53 A C 1.808 179.333 177.584 -0.099 0.000 1.181 53 A CA 1.823 53.812 52.037 -0.080 0.000 0.627 53 A CB -0.618 18.337 19.000 -0.075 0.000 0.818 53 A HN 0.390 nan 8.150 nan 0.000 0.445 54 N N 0.006 118.637 118.700 -0.114 0.000 2.142 54 N HA -0.074 4.667 4.740 0.001 0.000 0.186 54 N C 1.699 177.094 175.510 -0.192 0.000 1.023 54 N CA 1.490 54.454 53.050 -0.143 0.000 0.852 54 N CB -0.398 38.004 38.487 -0.143 0.000 0.998 54 N HN 0.582 nan 8.380 nan 0.000 0.424 55 I N 1.334 121.809 120.570 -0.159 0.000 2.179 55 I HA -0.237 3.933 4.170 0.001 0.000 0.242 55 I C 1.520 177.520 176.117 -0.194 0.000 1.088 55 I CA 1.097 62.282 61.300 -0.191 0.000 1.357 55 I CB -0.244 37.748 38.000 -0.014 0.000 1.051 55 I HN -0.028 nan 8.210 nan 0.000 0.409 56 D N 0.866 121.195 120.400 -0.118 0.000 2.149 56 D HA -0.217 4.424 4.640 0.001 0.000 0.198 56 D C 2.045 178.272 176.300 -0.121 0.000 0.990 56 D CA 1.253 55.196 54.000 -0.095 0.000 0.839 56 D CB -0.185 40.575 40.800 -0.067 0.000 0.948 56 D HN 0.126 nan 8.370 nan 0.000 0.460 57 K N 0.869 121.184 120.400 -0.142 0.000 2.026 57 K HA -0.027 4.294 4.320 0.001 0.000 0.208 57 K C 2.104 178.593 176.600 -0.185 0.000 1.048 57 K CA 0.773 56.976 56.287 -0.140 0.000 0.929 57 K CB -0.464 31.958 32.500 -0.129 0.000 0.713 57 K HN 0.118 nan 8.250 nan 0.000 0.439 58 I N 0.610 121.003 120.570 -0.296 0.000 2.208 58 I HA -0.319 3.852 4.170 0.001 0.000 0.245 58 I C 2.096 178.039 176.117 -0.290 0.000 1.097 58 I CA 1.452 62.521 61.300 -0.385 0.000 1.363 58 I CB -0.329 37.196 38.000 -0.792 0.000 1.051 58 I HN 0.198 nan 8.210 nan 0.000 0.413 59 K N 0.745 120.991 120.400 -0.257 0.000 2.147 59 K HA -0.149 4.172 4.320 0.001 0.000 0.205 59 K C 2.241 178.797 176.600 -0.073 0.000 1.049 59 K CA 1.764 57.984 56.287 -0.111 0.000 0.936 59 K CB -0.164 32.306 32.500 -0.051 0.000 0.722 59 K HN 0.396 nan 8.250 nan 0.000 0.446 60 S N 0.454 116.102 115.700 -0.086 0.000 2.453 60 S HA -0.019 4.452 4.470 0.001 0.000 0.231 60 S C 1.812 176.378 174.600 -0.058 0.000 1.005 60 S CA 0.589 58.752 58.200 -0.061 0.000 0.949 60 S CB -0.145 63.019 63.200 -0.059 0.000 0.774 60 S HN 0.188 nan 8.310 nan 0.000 0.510 61 L N 0.102 121.279 121.223 -0.077 0.000 2.298 61 L HA 0.320 4.660 4.340 0.001 0.000 0.209 61 L C 1.153 177.994 176.870 -0.049 0.000 1.084 61 L CA 0.620 55.422 54.840 -0.065 0.000 0.816 61 L CB 0.221 42.230 42.059 -0.083 0.000 0.967 61 L HN 0.365 nan 8.230 nan 0.000 0.460 62 T N -2.325 112.198 114.554 -0.051 0.000 2.885 62 T HA 0.160 4.511 4.350 0.001 0.000 0.322 62 T C -0.789 173.912 174.700 0.002 0.000 1.387 62 T CA -0.605 61.482 62.100 -0.023 0.000 1.041 62 T CB 1.598 70.454 68.868 -0.020 0.000 1.287 62 T HN -0.132 nan 8.240 nan 0.000 0.491 63 D N 1.561 121.970 120.400 0.015 0.000 2.349 63 D HA 0.200 4.841 4.640 0.001 0.000 0.215 63 D C 0.471 176.802 176.300 0.051 0.000 1.016 63 D CA 0.469 54.489 54.000 0.033 0.000 0.870 63 D CB 0.396 41.204 40.800 0.014 0.000 0.917 63 D HN 0.409 nan 8.370 nan 0.000 0.524 64 K N 1.221 121.650 120.400 0.047 0.000 2.276 64 K HA 0.205 4.526 4.320 0.001 0.000 0.259 64 K C -2.366 174.286 176.600 0.086 0.000 1.001 64 K CA -1.283 55.027 56.287 0.038 0.000 0.927 64 K CB 0.221 32.730 32.500 0.015 0.000 0.969 64 K HN -0.119 nan 8.250 nan 0.000 0.490 65 P HA 0.013 nan 4.420 nan 0.000 0.269 65 P C -1.108 176.207 177.300 0.025 0.000 1.209 65 P CA 0.112 63.180 63.100 -0.053 0.000 0.776 65 P CB 0.290 31.924 31.700 -0.109 0.000 0.876 66 F N -0.737 119.134 119.950 -0.133 0.000 2.643 66 F HA 0.858 5.385 4.527 0.001 0.000 0.314 66 F C -0.159 175.527 175.800 -0.189 0.000 1.096 66 F CA -1.117 56.784 58.000 -0.164 0.000 0.953 66 F CB 0.930 39.850 39.000 -0.135 0.000 1.345 66 F HN 0.378 nan 8.300 nan 0.000 0.468 67 G N 0.151 108.897 108.800 -0.090 0.000 2.644 67 G HA2 0.654 4.615 3.960 0.001 0.000 0.307 67 G HA3 0.654 4.615 3.960 0.001 0.000 0.307 67 G C -2.077 172.817 174.900 -0.010 0.000 1.250 67 G CA -1.240 43.745 45.100 -0.192 0.000 0.996 67 G HN 0.699 nan 8.290 nan 0.000 0.489 68 V N 1.142 121.002 119.914 -0.090 0.000 2.531 68 V HA 0.350 4.471 4.120 0.001 0.000 0.301 68 V C -0.386 175.653 176.094 -0.091 0.000 1.034 68 V CA -1.188 61.085 62.300 -0.046 0.000 0.865 68 V CB 1.702 33.511 31.823 -0.024 0.000 0.995 68 V HN 0.782 nan 8.190 nan 0.000 0.424 69 N N 5.278 123.940 118.700 -0.063 0.000 2.419 69 N HA 0.483 5.223 4.740 0.001 0.000 0.264 69 N C -0.860 174.623 175.510 -0.046 0.000 1.031 69 N CA -0.171 52.847 53.050 -0.053 0.000 0.951 69 N CB 0.953 39.424 38.487 -0.027 0.000 1.101 69 N HN 0.610 nan 8.380 nan 0.000 0.488 73 L N 0.267 121.498 121.223 0.013 0.000 2.592 73 L HA 0.227 4.568 4.340 0.001 0.000 0.227 73 L C 1.284 178.132 176.870 -0.037 0.000 1.127 73 L CA 0.188 55.025 54.840 -0.006 0.000 0.884 73 L CB 0.431 42.481 42.059 -0.015 0.000 1.065 73 L HN 0.177 nan 8.230 nan 0.000 0.457 74 S N 1.341 117.019 115.700 -0.036 0.000 2.560 74 S HA 0.087 4.558 4.470 0.001 0.000 0.284 74 S C -0.976 173.529 174.600 -0.158 0.000 1.327 74 S CA -1.062 57.095 58.200 -0.072 0.000 1.055 74 S CB 0.724 63.921 63.200 -0.005 0.000 0.868 74 S HN 0.056 nan 8.310 nan 0.000 0.506 75 P HA -0.024 nan 4.420 nan 0.000 0.225 75 P C 0.219 177.214 177.300 -0.508 0.000 1.148 75 P CA 1.113 63.912 63.100 -0.501 0.000 0.779 75 P CB -0.118 31.125 31.700 -0.761 0.000 0.780 76 F N -1.619 118.328 119.950 -0.006 0.000 2.647 76 F HA 0.170 4.698 4.527 0.001 0.000 0.300 76 F C 2.138 177.920 175.800 -0.030 0.000 1.106 76 F CA -0.591 57.400 58.000 -0.016 0.000 1.313 76 F CB -1.177 37.809 39.000 -0.023 0.000 1.007 76 F HN -0.265 nan 8.300 nan 0.000 0.536 77 V N 0.605 120.558 119.914 0.065 0.000 2.278 77 V HA -0.280 3.841 4.120 0.001 0.000 0.251 77 V C 2.320 178.387 176.094 -0.045 0.000 1.062 77 V CA 2.349 64.647 62.300 -0.003 0.000 1.038 77 V CB 0.025 31.840 31.823 -0.013 0.000 0.646 77 V HN 0.283 nan 8.190 nan 0.000 0.447 78 E N -0.339 119.874 120.200 0.022 0.000 2.110 78 E HA -0.206 4.145 4.350 0.001 0.000 0.193 78 E C 1.991 178.597 176.600 0.010 0.000 0.988 78 E CA 1.614 58.029 56.400 0.024 0.000 0.804 78 E CB -0.432 29.314 29.700 0.077 0.000 0.745 78 E HN 0.700 nan 8.360 nan 0.000 0.458 79 D N 0.367 120.796 120.400 0.049 0.000 2.149 79 D HA -0.090 4.551 4.640 0.001 0.000 0.201 79 D C 1.911 178.215 176.300 0.007 0.000 0.972 79 D CA 0.454 54.475 54.000 0.035 0.000 0.835 79 D CB 0.015 40.849 40.800 0.056 0.000 0.966 79 D HN 0.134 nan 8.370 nan 0.000 0.476 80 I N 0.614 121.188 120.570 0.006 0.000 2.353 80 I HA -0.137 4.033 4.170 0.001 0.000 0.248 80 I C 2.489 178.598 176.117 -0.013 0.000 1.119 80 I CA 0.506 61.800 61.300 -0.010 0.000 1.417 80 I CB -1.115 36.880 38.000 -0.007 0.000 1.078 80 I HN -0.097 nan 8.210 nan 0.000 0.421 81 V N 1.392 121.270 119.914 -0.061 0.000 2.287 81 V HA -0.287 3.834 4.120 0.001 0.000 0.248 81 V C 2.266 178.359 176.094 -0.001 0.000 1.053 81 V CA 1.972 64.235 62.300 -0.061 0.000 1.027 81 V CB -0.690 30.927 31.823 -0.343 0.000 0.646 81 V HN 0.315 nan 8.190 nan 0.000 0.447 82 D N -0.146 120.244 120.400 -0.017 0.000 2.104 82 D HA -0.176 4.465 4.640 0.001 0.000 0.194 82 D C 1.984 178.293 176.300 0.015 0.000 0.994 82 D CA 1.351 55.352 54.000 0.002 0.000 0.830 82 D CB -0.441 40.359 40.800 0.001 0.000 0.959 82 D HN 0.344 nan 8.370 nan 0.000 0.452 83 L N 1.039 122.267 121.223 0.009 0.000 2.012 83 L HA -0.169 4.172 4.340 0.001 0.000 0.210 83 L C 2.439 179.323 176.870 0.023 0.000 1.073 83 L CA 1.509 56.355 54.840 0.008 0.000 0.748 83 L CB -0.666 41.390 42.059 -0.006 0.000 0.891 83 L HN 0.086 nan 8.230 nan 0.000 0.431 84 V N -2.622 117.313 119.914 0.035 0.000 2.515 84 V HA -0.204 3.917 4.120 0.001 0.000 0.250 84 V C 2.364 178.477 176.094 0.032 0.000 1.058 84 V CA 1.885 64.201 62.300 0.027 0.000 1.064 84 V CB -0.879 30.948 31.823 0.007 0.000 0.675 84 V HN 0.444 nan 8.190 nan 0.000 0.461 85 I N 0.623 121.234 120.570 0.069 0.000 2.233 85 I HA -0.161 4.010 4.170 0.001 0.000 0.243 85 I C 2.831 178.967 176.117 0.031 0.000 1.093 85 I CA 1.994 63.332 61.300 0.064 0.000 1.380 85 I CB -0.459 37.587 38.000 0.077 0.000 1.067 85 I HN 0.308 nan 8.210 nan 0.000 0.413 86 E N 0.544 120.759 120.200 0.025 0.000 2.118 86 E HA -0.209 4.141 4.350 0.001 0.000 0.195 86 E C 1.703 178.312 176.600 0.016 0.000 0.992 86 E CA 0.970 57.379 56.400 0.016 0.000 0.804 86 E CB 0.025 29.732 29.700 0.011 0.000 0.741 86 E HN 0.388 nan 8.360 nan 0.000 0.458 87 E N -0.561 119.652 120.200 0.021 0.000 2.479 87 E HA 0.042 4.392 4.350 0.001 0.000 0.193 87 E C 0.826 177.440 176.600 0.023 0.000 1.049 87 E CA 0.528 56.949 56.400 0.035 0.000 0.870 87 E CB 0.754 30.493 29.700 0.064 0.000 0.944 87 E HN 0.331 nan 8.360 nan 0.000 0.492 88 G N 1.795 110.591 108.800 -0.007 0.000 2.272 88 G HA2 -0.279 3.681 3.960 0.001 0.000 0.280 88 G HA3 -0.279 3.681 3.960 0.001 0.000 0.280 88 G C 0.404 175.231 174.900 -0.121 0.000 1.067 88 G CA 0.370 45.446 45.100 -0.041 0.000 0.902 88 G HN 0.146 nan 8.290 nan 0.000 0.500 89 V N 0.487 120.303 119.914 -0.165 0.000 2.655 89 V HA 0.145 4.266 4.120 0.001 0.000 0.300 89 V C 1.697 177.575 176.094 -0.360 0.000 1.044 89 V CA 0.291 62.358 62.300 -0.388 0.000 1.095 89 V CB 1.303 32.934 31.823 -0.319 0.000 0.952 89 V HN 0.328 nan 8.190 nan 0.000 0.485 90 K N 2.749 122.862 120.400 -0.477 0.000 2.186 90 K HA 0.141 4.462 4.320 0.001 0.000 0.202 90 K C 0.080 176.513 176.600 -0.279 0.000 1.052 90 K CA 0.772 56.870 56.287 -0.315 0.000 0.965 90 K CB 0.284 32.606 32.500 -0.297 0.000 0.746 90 K HN 0.526 nan 8.250 nan 0.000 0.457 91 V N 1.173 120.878 119.914 -0.347 0.000 2.760 91 V HA 0.338 4.458 4.120 0.001 0.000 0.309 91 V C -0.584 175.311 176.094 -0.332 0.000 1.077 91 V CA -1.045 61.071 62.300 -0.305 0.000 0.910 91 V CB 2.464 34.100 31.823 -0.312 0.000 1.008 91 V HN -0.288 nan 8.190 nan 0.000 0.424 92 V N 3.129 122.827 119.914 -0.359 0.000 2.487 92 V HA 0.641 4.762 4.120 0.001 0.000 0.298 92 V C 0.320 176.256 176.094 -0.263 0.000 1.028 92 V CA -0.306 61.765 62.300 -0.381 0.000 0.860 92 V CB 2.283 33.685 31.823 -0.702 0.000 0.991 92 V HN 1.086 nan 8.190 nan 0.000 0.427 93 T N 0.886 115.337 114.554 -0.171 0.000 2.943 93 T HA 0.777 5.128 4.350 0.001 0.000 0.284 93 T C -0.171 174.491 174.700 -0.063 0.000 1.015 93 T CA -0.478 61.573 62.100 -0.082 0.000 1.042 93 T CB 1.788 70.645 68.868 -0.019 0.000 1.055 93 T HN 0.827 nan 8.240 nan 0.000 0.500 94 T N -0.671 113.873 114.554 -0.016 0.000 2.879 94 T HA 0.703 5.053 4.350 0.001 0.000 0.290 94 T C 0.713 175.429 174.700 0.026 0.000 0.993 94 T CA -0.433 61.673 62.100 0.009 0.000 0.975 94 T CB 1.469 70.363 68.868 0.043 0.000 0.981 94 T HN 0.891 nan 8.240 nan 0.000 0.439 95 G N 1.911 110.726 108.800 0.024 0.000 3.199 95 G HA2 0.579 4.539 3.960 0.001 0.000 0.184 95 G HA3 0.579 4.539 3.960 0.001 0.000 0.184 95 G C 0.691 175.606 174.900 0.025 0.000 1.974 95 G CA -0.307 44.811 45.100 0.029 0.000 0.885 95 G HN 1.269 nan 8.290 nan 0.000 0.575 96 A N -0.658 122.165 122.820 0.005 0.000 2.561 96 A HA 0.526 4.847 4.320 0.001 0.000 0.234 96 A C 1.090 178.688 177.584 0.024 0.000 1.055 96 A CA 1.227 53.262 52.037 -0.004 0.000 0.756 96 A CB -0.974 17.995 19.000 -0.052 0.000 0.986 96 A HN 2.491 nan 8.150 nan 0.000 0.505 97 G N 0.875 109.695 108.800 0.032 0.000 2.707 97 G HA2 0.030 3.991 3.960 0.001 0.000 0.686 97 G HA3 0.030 3.991 3.960 0.001 0.000 0.686 97 G C -0.504 174.433 174.900 0.063 0.000 1.315 97 G CA -0.104 45.026 45.100 0.050 0.000 0.832 97 G HN 1.690 nan 8.290 nan 0.000 0.573 98 N N 1.151 119.889 118.700 0.062 0.000 2.426 98 N HA 0.579 5.320 4.740 0.001 0.000 0.257 98 N C -0.539 175.027 175.510 0.094 0.000 1.002 98 N CA -1.920 51.166 53.050 0.059 0.000 0.942 98 N CB 1.483 39.986 38.487 0.027 0.000 1.112 98 N HN 0.294 nan 8.380 nan 0.000 0.499 99 P HA 0.017 nan 4.420 nan 0.000 0.249 99 P C 0.916 178.295 177.300 0.131 0.000 1.241 99 P CA 0.177 63.412 63.100 0.226 0.000 0.781 99 P CB 0.404 32.242 31.700 0.230 0.000 1.088 100 S N 0.858 116.577 115.700 0.032 0.000 2.374 100 S HA -0.196 4.275 4.470 0.001 0.000 0.227 100 S C 1.918 176.448 174.600 -0.117 0.000 1.037 100 S CA 1.371 59.557 58.200 -0.023 0.000 1.024 100 S CB -0.539 62.643 63.200 -0.030 0.000 0.861 100 S HN 0.133 nan 8.310 nan 0.000 0.456 101 K N -0.810 119.437 120.400 -0.254 0.000 2.127 101 K HA -0.127 4.194 4.320 0.001 0.000 0.208 101 K C 0.151 176.387 176.600 -0.608 0.000 1.047 101 K CA 1.351 57.315 56.287 -0.538 0.000 0.927 101 K CB -0.114 31.801 32.500 -0.976 0.000 0.716 101 K HN 0.502 nan 8.250 nan 0.000 0.450 105 R N 0.479 120.937 120.500 -0.070 0.000 2.081 105 R HA -0.043 4.298 4.340 0.001 0.000 0.235 105 R C 2.024 178.310 176.300 -0.023 0.000 1.131 105 R CA 1.593 57.640 56.100 -0.089 0.000 0.960 105 R CB -0.166 30.026 30.300 -0.179 0.000 0.856 105 R HN -0.064 nan 8.270 nan 0.000 0.436 106 F N 0.018 119.960 119.950 -0.013 0.000 2.134 106 F HA -0.132 4.396 4.527 0.001 0.000 0.299 106 F C 2.161 177.970 175.800 0.015 0.000 1.097 106 F CA 1.560 59.532 58.000 -0.046 0.000 1.264 106 F CB -0.892 38.027 39.000 -0.135 0.000 1.001 106 F HN 0.204 nan 8.300 nan 0.000 0.479 107 H N -0.901 118.293 119.070 0.207 0.000 2.423 107 H HA -0.087 4.470 4.556 0.001 0.000 0.297 107 H C 2.049 177.418 175.328 0.069 0.000 1.075 107 H CA 0.818 56.932 56.048 0.109 0.000 1.342 107 H CB 0.156 29.968 29.762 0.083 0.000 1.395 107 H HN 0.125 nan 8.280 nan 0.000 0.530 108 E N 0.661 120.968 120.200 0.179 0.000 2.153 108 E HA -0.115 4.236 4.350 0.001 0.000 0.194 108 E C 2.255 178.906 176.600 0.085 0.000 0.988 108 E CA 0.820 57.279 56.400 0.099 0.000 0.811 108 E CB -0.077 29.660 29.700 0.062 0.000 0.746 108 E HN 0.484 nan 8.360 nan 0.000 0.466 109 A N -0.074 122.810 122.820 0.107 0.000 2.119 109 A HA 0.208 4.529 4.320 0.001 0.000 0.216 109 A C 1.760 179.389 177.584 0.076 0.000 1.152 109 A CA 1.235 53.325 52.037 0.088 0.000 0.708 109 A CB -0.104 18.962 19.000 0.109 0.000 0.805 109 A HN 0.301 nan 8.150 nan 0.000 0.460 110 G N -1.153 107.709 108.800 0.103 0.000 2.141 110 G HA2 -0.195 3.766 3.960 0.001 0.000 0.231 110 G HA3 -0.195 3.766 3.960 0.001 0.000 0.231 110 G C 0.075 175.011 174.900 0.061 0.000 0.984 110 G CA 0.128 45.270 45.100 0.071 0.000 0.660 110 G HN 0.434 nan 8.290 nan 0.000 0.525 111 I N 1.004 121.627 120.570 0.089 0.000 2.474 111 I HA 0.341 4.512 4.170 0.001 0.000 0.287 111 I C 1.040 177.176 176.117 0.031 0.000 1.048 111 I CA -0.625 60.672 61.300 -0.006 0.000 1.383 111 I CB 0.969 38.919 38.000 -0.082 0.000 1.412 111 I HN 0.005 nan 8.210 nan 0.000 0.531 112 I N 6.487 127.028 120.570 -0.048 0.000 2.416 112 I HA 0.144 4.315 4.170 0.001 0.000 0.288 112 I C -0.372 175.686 176.117 -0.097 0.000 1.051 112 I CA -0.197 61.096 61.300 -0.013 0.000 1.375 112 I CB 0.902 38.878 38.000 -0.040 0.000 1.407 112 I HN 0.203 nan 8.210 nan 0.000 0.516 113 V N 8.193 128.088 119.914 -0.030 0.000 2.448 113 V HA 0.442 4.563 4.120 0.001 0.000 0.295 113 V C -0.022 176.054 176.094 -0.029 0.000 1.025 113 V CA -0.422 61.803 62.300 -0.126 0.000 0.859 113 V CB 1.655 33.380 31.823 -0.163 0.000 0.988 113 V HN 0.477 nan 8.190 nan 0.000 0.431 114 I N 6.642 127.185 120.570 -0.044 0.000 2.623 114 I HA 0.330 4.501 4.170 0.001 0.000 0.275 114 I C -2.686 173.445 176.117 0.022 0.000 1.108 114 I CA -1.680 59.633 61.300 0.023 0.000 1.120 114 I CB 2.078 40.126 38.000 0.082 0.000 1.249 114 I HN 0.425 nan 8.210 nan 0.000 0.500 115 P HA 0.102 nan 4.420 nan 0.000 0.271 115 P C -0.183 177.139 177.300 0.038 0.000 1.216 115 P CA -0.158 62.963 63.100 0.035 0.000 0.776 115 P CB 0.906 32.632 31.700 0.043 0.000 0.881 116 V N 4.354 124.291 119.914 0.039 0.000 2.488 116 V HA 0.218 4.339 4.120 0.001 0.000 0.277 116 V C 0.619 176.732 176.094 0.032 0.000 1.046 116 V CA -0.054 62.268 62.300 0.038 0.000 0.986 116 V CB 0.863 32.712 31.823 0.044 0.000 0.989 116 V HN 0.386 nan 8.190 nan 0.000 0.475 117 V N 4.038 123.966 119.914 0.024 0.000 2.680 117 V HA 0.688 4.809 4.120 0.001 0.000 0.309 117 V C -2.181 173.922 176.094 0.016 0.000 1.052 117 V CA -1.781 60.531 62.300 0.020 0.000 0.908 117 V CB 2.078 33.910 31.823 0.015 0.000 1.001 117 V HN 0.672 nan 8.190 nan 0.000 0.431 118 P HA 0.273 nan 4.420 nan 0.000 0.274 118 P C 0.058 177.362 177.300 0.007 0.000 1.352 118 P CA 0.331 63.439 63.100 0.014 0.000 0.947 118 P CB 0.448 32.159 31.700 0.019 0.000 1.437 119 S N -2.598 113.105 115.700 0.006 0.000 2.587 119 S HA 0.312 4.782 4.470 0.001 0.000 0.269 119 S C 0.654 175.255 174.600 0.001 0.000 1.154 119 S CA -0.626 57.575 58.200 0.002 0.000 0.824 119 S CB 1.073 64.275 63.200 0.003 0.000 1.118 119 S HN -0.261 nan 8.310 nan 0.000 0.462 120 V N 1.513 121.426 119.914 -0.001 0.000 2.295 120 V HA -0.127 3.994 4.120 0.001 0.000 0.246 120 V C 3.050 179.145 176.094 0.002 0.000 1.049 120 V CA 2.686 64.985 62.300 -0.001 0.000 1.024 120 V CB -1.598 30.223 31.823 -0.003 0.000 0.648 120 V HN 1.049 nan 8.190 nan 0.000 0.447 121 A N -0.330 122.491 122.820 0.002 0.000 1.908 121 A HA -0.152 4.168 4.320 0.001 0.000 0.218 121 A C 2.184 179.773 177.584 0.007 0.000 1.181 121 A CA 1.616 53.655 52.037 0.004 0.000 0.627 121 A CB -0.497 18.505 19.000 0.003 0.000 0.818 121 A HN 0.396 nan 8.150 nan 0.000 0.445 122 L N -0.792 120.436 121.223 0.009 0.000 2.093 122 L HA -0.132 4.209 4.340 0.001 0.000 0.208 122 L C 3.021 179.900 176.870 0.014 0.000 1.085 122 L CA 1.904 56.751 54.840 0.013 0.000 0.755 122 L CB -1.651 40.416 42.059 0.015 0.000 0.904 122 L HN 0.469 nan 8.230 nan 0.000 0.435 123 A N -0.093 122.733 122.820 0.011 0.000 1.902 123 A HA -0.234 4.086 4.320 0.001 0.000 0.217 123 A C 2.366 179.958 177.584 0.012 0.000 1.181 123 A CA 1.657 53.701 52.037 0.011 0.000 0.623 123 A CB -0.336 18.666 19.000 0.004 0.000 0.818 123 A HN 0.336 nan 8.150 nan 0.000 0.443 124 K N -0.845 119.561 120.400 0.010 0.000 2.097 124 K HA -0.053 4.268 4.320 0.001 0.000 0.205 124 K C 0.924 177.532 176.600 0.015 0.000 1.050 124 K CA 0.565 56.859 56.287 0.010 0.000 0.938 124 K CB -0.081 32.423 32.500 0.007 0.000 0.718 124 K HN 0.221 nan 8.250 nan 0.000 0.442 128 K N 2.253 122.672 120.400 0.032 0.000 2.288 128 K HA 0.007 4.328 4.320 0.001 0.000 0.201 128 K C 1.890 178.513 176.600 0.038 0.000 1.048 128 K CA 1.537 57.842 56.287 0.029 0.000 0.956 128 K CB -0.312 32.200 32.500 0.020 0.000 0.746 128 K HN 0.395 nan 8.250 nan 0.000 0.461 129 I N -3.185 117.412 120.570 0.045 0.000 3.684 129 I HA 0.381 4.552 4.170 0.001 0.000 0.304 129 I C 0.810 176.983 176.117 0.094 0.000 1.278 129 I CA 0.344 61.677 61.300 0.054 0.000 1.272 129 I CB 0.341 38.365 38.000 0.040 0.000 1.029 129 I HN 0.298 nan 8.210 nan 0.000 0.458 130 G N 1.179 110.043 108.800 0.107 0.000 2.163 130 G HA2 -0.156 3.805 3.960 0.001 0.000 0.213 130 G HA3 -0.156 3.805 3.960 0.001 0.000 0.213 130 G C 0.467 175.516 174.900 0.250 0.000 0.991 130 G CA -0.203 45.004 45.100 0.178 0.000 0.653 130 G HN 0.907 nan 8.290 nan 0.000 0.518 131 A N 0.365 123.275 122.820 0.151 0.000 2.565 131 A HA 0.413 4.734 4.320 0.001 0.000 0.237 131 A C 1.262 178.922 177.584 0.125 0.000 1.053 131 A CA 1.147 53.261 52.037 0.128 0.000 0.755 131 A CB 0.225 19.270 19.000 0.074 0.000 0.980 131 A HN 0.326 nan 8.150 nan 0.000 0.506 132 D N 0.725 121.205 120.400 0.133 0.000 2.289 132 D HA 0.286 4.927 4.640 0.001 0.000 0.207 132 D C 0.698 177.035 176.300 0.062 0.000 0.966 132 D CA 1.700 55.757 54.000 0.095 0.000 0.868 132 D CB 0.225 41.086 40.800 0.102 0.000 0.943 132 D HN 0.779 nan 8.370 nan 0.000 0.514 133 A N 0.031 122.887 122.820 0.060 0.000 2.566 133 A HA 0.510 4.831 4.320 0.001 0.000 0.290 133 A C -1.358 176.251 177.584 0.041 0.000 1.071 133 A CA -0.689 51.375 52.037 0.045 0.000 0.658 133 A CB 1.288 20.326 19.000 0.063 0.000 1.285 133 A HN -0.021 nan 8.150 nan 0.000 0.427 134 V N -1.566 118.360 119.914 0.020 0.000 2.962 134 V HA 0.833 4.953 4.120 0.001 0.000 0.313 134 V C -0.727 175.366 176.094 -0.002 0.000 1.099 134 V CA -0.759 61.552 62.300 0.018 0.000 0.971 134 V CB 1.629 33.459 31.823 0.011 0.000 1.028 134 V HN 0.781 nan 8.190 nan 0.000 0.430 135 I N 3.075 123.652 120.570 0.011 0.000 2.312 135 I HA 0.668 4.838 4.170 0.001 0.000 0.290 135 I C 0.672 176.782 176.117 -0.012 0.000 1.008 135 I CA -0.409 60.884 61.300 -0.010 0.000 1.226 135 I CB 1.627 39.645 38.000 0.031 0.000 1.371 135 I HN 0.914 nan 8.210 nan 0.000 0.468 136 A N 6.452 129.250 122.820 -0.037 0.000 2.366 136 A HA 0.318 4.639 4.320 0.001 0.000 0.322 136 A C -0.030 177.541 177.584 -0.023 0.000 1.397 136 A CA -0.370 51.651 52.037 -0.027 0.000 0.984 136 A CB 0.062 19.039 19.000 -0.039 0.000 1.149 136 A HN 0.744 nan 8.150 nan 0.000 0.540 137 E N 3.036 123.235 120.200 -0.002 0.000 2.109 137 E HA 0.465 4.816 4.350 0.001 0.000 0.278 137 E C 0.722 177.327 176.600 0.009 0.000 0.954 137 E CA -0.379 56.026 56.400 0.008 0.000 0.779 137 E CB 0.987 30.704 29.700 0.028 0.000 1.093 137 E HN 0.726 nan 8.360 nan 0.000 0.401 141 A N 2.081 124.914 122.820 0.022 0.000 2.507 141 A HA 0.534 4.855 4.320 0.001 0.000 0.235 141 A C 0.936 178.542 177.584 0.037 0.000 1.070 141 A CA 0.707 52.765 52.037 0.035 0.000 0.768 141 A CB 0.041 19.067 19.000 0.044 0.000 1.011 141 A HN 0.297 nan 8.150 nan 0.000 0.502 142 G N -0.585 108.246 108.800 0.051 0.000 2.569 142 G HA2 0.594 4.554 3.960 0.001 0.000 0.249 142 G HA3 0.594 4.554 3.960 0.001 0.000 0.249 142 G C 0.774 175.706 174.900 0.054 0.000 1.216 142 G CA 0.592 45.723 45.100 0.052 0.000 0.845 142 G HN 2.338 nan 8.290 nan 0.000 0.568 143 G N 0.231 109.045 108.800 0.023 0.000 2.527 143 G HA2 -0.170 3.791 3.960 0.001 0.000 0.227 143 G HA3 -0.170 3.791 3.960 0.001 0.000 0.227 143 G C -0.236 174.629 174.900 -0.058 0.000 1.291 143 G CA -0.073 45.026 45.100 -0.001 0.000 0.904 143 G HN 1.092 nan 8.290 nan 0.000 0.577 144 H N 0.569 119.669 119.070 0.050 0.000 2.975 144 H HA 0.484 5.041 4.556 0.002 0.000 0.303 144 H C 1.100 176.453 175.328 0.041 0.000 1.023 144 H CA 1.002 57.079 56.048 0.048 0.000 1.473 144 H CB 0.159 29.956 29.762 0.058 0.000 1.498 144 H HN 0.703 nan 8.280 nan 0.000 0.549 145 I N 0.277 120.914 120.570 0.112 0.000 2.693 145 I HA 0.719 4.890 4.170 0.001 0.000 0.303 145 I C 0.721 176.875 176.117 0.061 0.000 1.025 145 I CA -1.169 60.172 61.300 0.070 0.000 1.086 145 I CB 2.091 40.110 38.000 0.032 0.000 1.268 145 I HN 0.550 nan 8.210 nan 0.000 0.440 146 G N 2.847 111.673 108.800 0.043 0.000 2.509 146 G HA2 0.370 4.331 3.960 0.001 0.000 0.269 146 G HA3 0.370 4.331 3.960 0.001 0.000 0.269 146 G C 0.201 175.108 174.900 0.013 0.000 1.416 146 G CA -0.617 44.500 45.100 0.028 0.000 1.052 146 G HN 0.778 nan 8.290 nan 0.000 0.542 147 K N -1.291 119.111 120.400 0.004 0.000 2.335 147 K HA 0.261 4.581 4.320 0.001 0.000 0.195 147 K C 0.696 177.293 176.600 -0.005 0.000 1.058 147 K CA -0.070 56.214 56.287 -0.005 0.000 0.988 147 K CB 0.149 32.642 32.500 -0.012 0.000 0.880 147 K HN 0.180 nan 8.250 nan 0.000 0.513 148 L N 2.407 123.629 121.223 -0.002 0.000 2.417 148 L HA 0.116 4.457 4.340 0.001 0.000 0.268 148 L C 0.857 177.725 176.870 -0.004 0.000 1.158 148 L CA -0.514 54.324 54.840 -0.004 0.000 0.819 148 L CB 0.734 42.790 42.059 -0.005 0.000 1.112 148 L HN 0.173 nan 8.230 nan 0.000 0.458 149 T N -1.375 113.176 114.554 -0.006 0.000 2.847 149 T HA 0.260 4.611 4.350 0.001 0.000 0.279 149 T C 0.521 175.216 174.700 -0.009 0.000 0.984 149 T CA -0.775 61.322 62.100 -0.006 0.000 0.988 149 T CB 1.073 69.937 68.868 -0.006 0.000 1.040 149 T HN 0.556 nan 8.240 nan 0.000 0.528 153 L N 2.731 123.944 121.223 -0.016 0.000 2.005 153 L HA 0.251 4.592 4.340 0.001 0.000 0.207 153 L C 2.541 179.396 176.870 -0.025 0.000 1.072 153 L CA 1.883 56.713 54.840 -0.017 0.000 0.744 153 L CB -0.751 41.299 42.059 -0.014 0.000 0.895 153 L HN 0.340 nan 8.230 nan 0.000 0.433 154 V N -0.169 119.725 119.914 -0.034 0.000 2.287 154 V HA -0.301 3.820 4.120 0.001 0.000 0.248 154 V C 2.774 178.841 176.094 -0.044 0.000 1.053 154 V CA 2.033 64.304 62.300 -0.049 0.000 1.027 154 V CB -0.767 31.016 31.823 -0.066 0.000 0.646 154 V HN 0.487 nan 8.190 nan 0.000 0.447 155 R N 0.233 120.712 120.500 -0.036 0.000 2.083 155 R HA -0.190 4.151 4.340 0.001 0.000 0.237 155 R C 2.321 178.606 176.300 -0.025 0.000 1.137 155 R CA 1.959 58.041 56.100 -0.031 0.000 0.951 155 R CB -0.431 29.854 30.300 -0.025 0.000 0.851 155 R HN 0.617 nan 8.270 nan 0.000 0.434 156 Q N -0.937 118.851 119.800 -0.021 0.000 2.123 156 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 156 Q C 2.094 178.084 176.000 -0.016 0.000 0.966 156 Q CA 1.395 57.188 55.803 -0.016 0.000 0.845 156 Q CB 0.177 28.907 28.738 -0.013 0.000 0.907 156 Q HN 0.184 nan 8.270 nan 0.000 0.439 157 V N 1.026 120.928 119.914 -0.020 0.000 2.307 157 V HA -0.269 3.852 4.120 0.001 0.000 0.245 157 V C 2.292 178.372 176.094 -0.023 0.000 1.045 157 V CA 1.883 64.171 62.300 -0.019 0.000 1.024 157 V CB -0.945 30.864 31.823 -0.022 0.000 0.651 157 V HN 0.387 nan 8.190 nan 0.000 0.449 158 A N 0.787 123.588 122.820 -0.031 0.000 1.940 158 A HA -0.260 4.061 4.320 0.001 0.000 0.219 158 A C 2.482 180.053 177.584 -0.022 0.000 1.176 158 A CA 2.684 54.702 52.037 -0.032 0.000 0.631 158 A CB -1.043 17.931 19.000 -0.043 0.000 0.814 158 A HN 0.663 nan 8.150 nan 0.000 0.446 159 T N -2.688 111.855 114.554 -0.019 0.000 2.915 159 T HA 0.178 4.529 4.350 0.001 0.000 0.269 159 T C 1.770 176.464 174.700 -0.010 0.000 1.071 159 T CA 1.488 63.579 62.100 -0.014 0.000 1.132 159 T CB -0.316 68.544 68.868 -0.013 0.000 0.878 159 T HN 0.531 nan 8.240 nan 0.000 0.479 160 A N 1.684 124.498 122.820 -0.010 0.000 2.030 160 A HA 0.452 4.772 4.320 0.001 0.000 0.215 160 A C 1.293 178.875 177.584 -0.004 0.000 1.164 160 A CA 0.304 52.337 52.037 -0.006 0.000 0.697 160 A CB -0.270 18.727 19.000 -0.005 0.000 0.827 160 A HN 0.729 nan 8.150 nan 0.000 0.457 161 I N -3.456 117.111 120.570 -0.005 0.000 2.693 161 I HA 0.563 4.734 4.170 0.001 0.000 0.303 161 I C 0.209 176.324 176.117 -0.003 0.000 1.025 161 I CA -0.356 60.943 61.300 -0.002 0.000 1.086 161 I CB 1.281 39.281 38.000 0.001 0.000 1.268 161 I HN -0.096 nan 8.210 nan 0.000 0.440 162 S N 4.264 119.965 115.700 0.001 0.000 2.458 162 S HA 0.218 4.689 4.470 0.001 0.000 0.223 162 S C 1.122 175.724 174.600 0.002 0.000 1.019 162 S CA 0.046 58.246 58.200 0.001 0.000 0.937 162 S CB -0.384 62.818 63.200 0.003 0.000 0.788 162 S HN 0.712 nan 8.310 nan 0.000 0.511 163 I N 0.911 121.484 120.570 0.005 0.000 2.938 163 I HA 0.282 4.452 4.170 0.001 0.000 0.285 163 I C -2.805 173.312 176.117 -0.001 0.000 1.182 163 I CA -2.234 59.071 61.300 0.008 0.000 1.388 163 I CB -0.240 37.770 38.000 0.018 0.000 1.390 163 I HN -0.141 nan 8.210 nan 0.000 0.600 164 P HA 0.171 nan 4.420 nan 0.000 0.271 164 P C -0.714 176.564 177.300 -0.037 0.000 1.218 164 P CA -0.178 62.911 63.100 -0.018 0.000 0.780 164 P CB 0.935 32.630 31.700 -0.007 0.000 0.901 165 V N 4.180 124.052 119.914 -0.071 0.000 2.513 165 V HA 0.365 4.486 4.120 0.001 0.000 0.299 165 V C 0.359 176.351 176.094 -0.170 0.000 1.035 165 V CA -0.528 61.715 62.300 -0.095 0.000 0.889 165 V CB 1.475 33.246 31.823 -0.086 0.000 0.988 165 V HN 0.335 nan 8.190 nan 0.000 0.440 166 I N 3.619 124.076 120.570 -0.188 0.000 2.354 166 I HA 0.615 4.785 4.170 0.001 0.000 0.292 166 I C 0.577 176.556 176.117 -0.230 0.000 0.989 166 I CA -0.102 61.017 61.300 -0.302 0.000 1.188 166 I CB 1.691 39.431 38.000 -0.433 0.000 1.342 166 I HN 0.698 nan 8.210 nan 0.000 0.457 167 A N 5.415 128.080 122.820 -0.258 0.000 2.366 167 A HA 0.838 5.159 4.320 0.001 0.000 0.272 167 A C -0.079 177.428 177.584 -0.129 0.000 1.135 167 A CA -0.187 51.746 52.037 -0.174 0.000 0.804 167 A CB 0.293 19.182 19.000 -0.185 0.000 1.064 167 A HN 0.823 nan 8.150 nan 0.000 0.499 168 A N 1.604 124.382 122.820 -0.069 0.000 2.449 168 A HA 0.890 5.211 4.320 0.001 0.000 0.302 168 A C 0.134 177.715 177.584 -0.006 0.000 1.048 168 A CA -0.071 51.952 52.037 -0.024 0.000 0.708 168 A CB 1.224 20.226 19.000 0.003 0.000 1.274 168 A HN 2.769 nan 8.150 nan 0.000 0.410 169 G N 0.014 108.821 108.800 0.011 0.000 3.373 169 G HA2 0.521 4.482 3.960 0.001 0.000 0.685 169 G HA3 0.521 4.482 3.960 0.001 0.000 0.685 169 G C 0.993 175.897 174.900 0.007 0.000 1.166 169 G CA 0.712 45.821 45.100 0.016 0.000 1.063 169 G HN 2.844 nan 8.290 nan 0.000 0.481 170 G N 0.082 108.889 108.800 0.013 0.000 2.144 170 G HA2 -0.109 3.852 3.960 0.001 0.000 0.218 170 G HA3 -0.109 3.852 3.960 0.001 0.000 0.218 170 G C 0.319 175.221 174.900 0.004 0.000 0.988 170 G CA 0.294 45.398 45.100 0.007 0.000 0.659 170 G HN 1.555 nan 8.290 nan 0.000 0.522 171 I N 0.685 121.259 120.570 0.006 0.000 2.330 171 I HA 0.614 4.785 4.170 0.001 0.000 0.289 171 I C 0.845 176.958 176.117 -0.008 0.000 1.001 171 I CA 0.103 61.405 61.300 0.003 0.000 1.193 171 I CB 1.760 39.764 38.000 0.008 0.000 1.345 171 I HN 0.218 nan 8.210 nan 0.000 0.461 172 A N 4.404 127.213 122.820 -0.019 0.000 2.704 172 A HA 0.301 4.621 4.320 0.001 0.000 0.260 172 A C -0.343 177.211 177.584 -0.051 0.000 1.144 172 A CA -0.188 51.820 52.037 -0.048 0.000 0.985 172 A CB 0.033 19.008 19.000 -0.041 0.000 1.256 172 A HN 0.706 nan 8.150 nan 0.000 0.598 173 D N -3.528 116.856 120.400 -0.027 0.000 2.677 173 D HA 0.430 5.070 4.640 0.001 0.000 0.298 173 D C 1.121 177.419 176.300 -0.004 0.000 1.250 173 D CA 0.203 54.190 54.000 -0.021 0.000 0.888 173 D CB 0.352 41.144 40.800 -0.015 0.000 1.397 173 D HN -0.014 nan 8.370 nan 0.000 0.461 174 G N -0.451 108.348 108.800 -0.002 0.000 2.442 174 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 174 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 174 G C 1.039 175.944 174.900 0.008 0.000 1.141 174 G CA 1.070 46.170 45.100 -0.000 0.000 0.763 174 G HN 0.513 nan 8.290 nan 0.000 0.554 175 E N 0.322 120.527 120.200 0.008 0.000 2.051 175 E HA 0.013 4.363 4.350 0.001 0.000 0.192 175 E C 2.725 179.339 176.600 0.023 0.000 0.991 175 E CA 1.097 57.505 56.400 0.014 0.000 0.799 175 E CB -0.735 28.973 29.700 0.012 0.000 0.748 175 E HN 0.315 nan 8.360 nan 0.000 0.449 176 G N 0.618 109.430 108.800 0.020 0.000 2.418 176 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 176 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 176 G C 1.688 176.613 174.900 0.042 0.000 1.158 176 G CA 1.046 46.160 45.100 0.022 0.000 0.771 176 G HN 0.390 nan 8.290 nan 0.000 0.545 177 A N 1.242 124.100 122.820 0.063 0.000 1.877 177 A HA 0.226 4.547 4.320 0.001 0.000 0.216 177 A C 2.838 180.568 177.584 0.243 0.000 1.186 177 A CA 2.396 54.515 52.037 0.138 0.000 0.620 177 A CB -0.875 18.214 19.000 0.148 0.000 0.822 177 A HN 0.838 nan 8.150 nan 0.000 0.443 178 A N -0.172 122.734 122.820 0.144 0.000 1.933 178 A HA 0.142 4.462 4.320 0.001 0.000 0.218 178 A C 2.509 180.173 177.584 0.132 0.000 1.175 178 A CA 2.154 54.267 52.037 0.127 0.000 0.628 178 A CB -1.045 17.964 19.000 0.015 0.000 0.814 178 A HN 1.093 nan 8.150 nan 0.000 0.444 179 A N -0.343 122.521 122.820 0.074 0.000 1.883 179 A HA 0.054 4.375 4.320 0.001 0.000 0.217 179 A C 2.482 180.085 177.584 0.031 0.000 1.186 179 A CA 2.122 54.182 52.037 0.038 0.000 0.624 179 A CB -1.564 17.447 19.000 0.018 0.000 0.822 179 A HN 0.818 nan 8.150 nan 0.000 0.444 180 G N -0.813 107.998 108.800 0.018 0.000 2.469 180 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 180 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 180 G C 0.755 175.577 174.900 -0.129 0.000 1.150 180 G CA 0.737 45.790 45.100 -0.078 0.000 0.763 180 G HN 0.369 nan 8.290 nan 0.000 0.561 184 G N 1.004 109.776 108.800 -0.046 0.000 2.154 184 G HA2 -0.037 3.924 3.960 0.001 0.000 0.186 184 G HA3 -0.037 3.924 3.960 0.001 0.000 0.186 184 G C 0.256 175.100 174.900 -0.093 0.000 1.000 184 G CA 0.051 45.124 45.100 -0.045 0.000 0.664 184 G HN 0.505 nan 8.290 nan 0.000 0.513 185 A N -0.114 122.598 122.820 -0.180 0.000 2.351 185 A HA 0.725 5.046 4.320 0.001 0.000 0.257 185 A C 0.820 178.168 177.584 -0.392 0.000 1.087 185 A CA 0.644 52.498 52.037 -0.305 0.000 0.798 185 A CB 0.417 19.166 19.000 -0.418 0.000 1.033 185 A HN 0.400 nan 8.150 nan 0.000 0.488 186 E N -0.264 119.743 120.200 -0.321 0.000 2.538 186 E HA 0.445 4.796 4.350 0.001 0.000 0.207 186 E C -0.024 176.456 176.600 -0.200 0.000 1.002 186 E CA 0.497 56.802 56.400 -0.158 0.000 0.952 186 E CB 0.697 30.388 29.700 -0.015 0.000 1.031 186 E HN 0.791 nan 8.360 nan 0.000 0.476 187 A N 0.479 122.999 122.820 -0.501 0.000 2.566 187 A HA 0.593 4.914 4.320 0.001 0.000 0.290 187 A C -1.378 175.876 177.584 -0.550 0.000 1.071 187 A CA -0.745 51.039 52.037 -0.422 0.000 0.658 187 A CB 1.173 19.940 19.000 -0.389 0.000 1.285 187 A HN 0.130 nan 8.150 nan 0.000 0.427 188 V N -1.561 118.141 119.914 -0.353 0.000 2.823 188 V HA 0.865 4.985 4.120 0.001 0.000 0.312 188 V C -0.608 175.374 176.094 -0.186 0.000 1.072 188 V CA -0.563 61.587 62.300 -0.250 0.000 0.937 188 V CB 1.498 33.263 31.823 -0.097 0.000 1.013 188 V HN 1.192 nan 8.190 nan 0.000 0.430 189 Q N 2.267 121.998 119.800 -0.114 0.000 2.333 189 Q HA 0.761 5.101 4.340 0.001 0.000 0.267 189 Q C -1.885 174.186 176.000 0.118 0.000 1.012 189 Q CA -0.648 55.182 55.803 0.045 0.000 0.824 189 Q CB 2.275 31.045 28.738 0.053 0.000 1.290 189 Q HN 0.828 nan 8.270 nan 0.000 0.449 190 V N 3.832 123.890 119.914 0.239 0.000 2.487 190 V HA 0.562 4.682 4.120 0.001 0.000 0.298 190 V C 0.416 176.712 176.094 0.338 0.000 1.028 190 V CA -0.008 62.442 62.300 0.250 0.000 0.860 190 V CB 1.379 33.342 31.823 0.233 0.000 0.991 190 V HN 1.031 nan 8.190 nan 0.000 0.427 191 G N 2.141 111.070 108.800 0.215 0.000 2.710 191 G HA2 0.016 3.977 3.960 0.001 0.000 0.215 191 G HA3 0.016 3.977 3.960 0.001 0.000 0.215 191 G C 1.296 176.310 174.900 0.188 0.000 1.345 191 G CA 1.064 46.291 45.100 0.212 0.000 0.812 191 G HN 0.553 nan 8.290 nan 0.000 0.606 192 T N 0.715 115.344 114.554 0.125 0.000 2.653 192 T HA -0.200 4.151 4.350 0.001 0.000 0.268 192 T C 2.298 177.043 174.700 0.076 0.000 1.035 192 T CA 1.774 63.937 62.100 0.104 0.000 1.154 192 T CB -0.164 68.746 68.868 0.070 0.000 0.862 192 T HN 0.229 nan 8.240 nan 0.000 0.441 193 R N -0.308 120.192 120.500 0.000 0.000 2.115 193 R HA 0.018 4.359 4.340 0.001 0.000 0.230 193 R C 2.049 178.273 176.300 -0.127 0.000 1.111 193 R CA 1.086 57.125 56.100 -0.102 0.000 0.976 193 R CB -0.342 29.826 30.300 -0.219 0.000 0.870 193 R HN 0.420 nan 8.270 nan 0.000 0.445 194 F N -0.137 119.843 119.950 0.051 0.000 2.451 194 F HA -0.129 4.400 4.527 0.002 0.000 0.299 194 F C 2.082 177.907 175.800 0.041 0.000 1.101 194 F CA 0.358 58.384 58.000 0.044 0.000 1.436 194 F CB 0.157 39.183 39.000 0.044 0.000 1.074 194 F HN -0.142 nan 8.300 nan 0.000 0.553 195 V N -0.196 119.837 119.914 0.199 0.000 2.490 195 V HA -0.245 3.876 4.120 0.001 0.000 0.250 195 V C 2.054 178.220 176.094 0.120 0.000 1.061 195 V CA 1.767 64.151 62.300 0.141 0.000 1.064 195 V CB -0.763 31.160 31.823 0.167 0.000 0.670 195 V HN 0.386 nan 8.190 nan 0.000 0.461 196 V N -1.859 118.119 119.914 0.107 0.000 3.596 196 V HA 0.565 4.686 4.120 0.001 0.000 0.289 196 V C 1.045 177.182 176.094 0.071 0.000 1.336 196 V CA -0.171 62.178 62.300 0.082 0.000 1.137 196 V CB -0.888 30.972 31.823 0.062 0.000 0.966 196 V HN 0.291 nan 8.190 nan 0.000 0.428 197 A N 1.224 124.106 122.820 0.103 0.000 2.520 197 A HA 0.248 4.569 4.320 0.001 0.000 0.235 197 A C 1.534 179.165 177.584 0.079 0.000 1.065 197 A CA 0.086 52.193 52.037 0.117 0.000 0.764 197 A CB 0.212 19.344 19.000 0.220 0.000 1.002 197 A HN 0.369 nan 8.150 nan 0.000 0.502 198 K N 1.369 121.807 120.400 0.064 0.000 2.152 198 K HA -0.160 4.160 4.320 0.001 0.000 0.206 198 K C 1.233 177.854 176.600 0.034 0.000 1.048 198 K CA 2.070 58.382 56.287 0.042 0.000 0.933 198 K CB -0.067 32.454 32.500 0.035 0.000 0.721 198 K HN 0.823 nan 8.250 nan 0.000 0.447 199 E N 0.553 120.779 120.200 0.044 0.000 2.435 199 E HA -0.012 4.339 4.350 0.001 0.000 0.195 199 E C 0.516 177.127 176.600 0.019 0.000 1.029 199 E CA -0.073 56.342 56.400 0.025 0.000 0.865 199 E CB 0.279 29.993 29.700 0.023 0.000 0.833 199 E HN 0.026 nan 8.360 nan 0.000 0.510 200 S N 0.947 116.670 115.700 0.038 0.000 2.549 200 S HA 0.053 4.524 4.470 0.001 0.000 0.283 200 S C 0.600 175.203 174.600 0.004 0.000 1.320 200 S CA -0.474 57.742 58.200 0.026 0.000 1.058 200 S CB 0.332 63.564 63.200 0.053 0.000 0.882 200 S HN 0.100 nan 8.310 nan 0.000 0.498 201 N N 2.895 121.588 118.700 -0.010 0.000 2.268 201 N HA 0.192 4.932 4.740 0.001 0.000 0.204 201 N C 0.107 175.603 175.510 -0.023 0.000 1.124 201 N CA 0.101 53.141 53.050 -0.017 0.000 0.838 201 N CB 0.180 38.657 38.487 -0.015 0.000 0.994 201 N HN 0.687 nan 8.380 nan 0.000 0.489 202 A N 0.591 123.386 122.820 -0.043 0.000 2.540 202 A HA -0.035 4.286 4.320 0.001 0.000 0.239 202 A C 0.243 177.848 177.584 0.035 0.000 1.061 202 A CA -0.029 51.958 52.037 -0.084 0.000 0.758 202 A CB -0.377 18.508 19.000 -0.193 0.000 0.991 202 A HN 0.478 nan 8.150 nan 0.000 0.502 203 H N 3.305 122.371 119.070 -0.006 0.000 3.038 203 H HA 0.108 4.665 4.556 0.001 0.000 0.338 203 H C -1.578 173.803 175.328 0.089 0.000 1.041 203 H CA -0.114 55.961 56.048 0.045 0.000 1.394 203 H CB 0.659 30.458 29.762 0.061 0.000 1.357 203 H HN 0.399 nan 8.280 nan 0.000 0.600 204 P HA -0.260 nan 4.420 nan 0.000 0.218 204 P C 0.843 178.270 177.300 0.212 0.000 1.152 204 P CA 1.679 64.797 63.100 0.031 0.000 0.857 204 P CB 0.232 31.875 31.700 -0.095 0.000 0.787 205 N N -1.921 117.060 118.700 0.468 0.000 2.166 205 N HA -0.191 4.550 4.740 0.001 0.000 0.186 205 N C 1.700 177.326 175.510 0.195 0.000 1.019 205 N CA 1.117 54.333 53.050 0.278 0.000 0.856 205 N CB -1.182 37.419 38.487 0.190 0.000 0.993 205 N HN 0.314 nan 8.380 nan 0.000 0.426 206 Y N 1.682 122.060 120.300 0.130 0.000 2.163 206 Y HA -0.110 4.441 4.550 0.002 0.000 0.288 206 Y C 2.117 178.056 175.900 0.065 0.000 1.136 206 Y CA 1.468 59.614 58.100 0.077 0.000 1.147 206 Y CB 0.130 38.640 38.460 0.084 0.000 0.987 206 Y HN -0.041 nan 8.280 nan 0.000 0.509 207 K N 0.040 120.630 120.400 0.317 0.000 2.063 207 K HA -0.274 4.047 4.320 0.001 0.000 0.208 207 K C 2.068 178.736 176.600 0.113 0.000 1.048 207 K CA 1.879 58.286 56.287 0.200 0.000 0.928 207 K CB -0.260 32.321 32.500 0.136 0.000 0.713 207 K HN 0.429 nan 8.250 nan 0.000 0.442 208 E N 1.179 121.435 120.200 0.094 0.000 2.110 208 E HA -0.204 4.146 4.350 0.001 0.000 0.193 208 E C 1.861 178.474 176.600 0.022 0.000 0.988 208 E CA 1.065 57.497 56.400 0.053 0.000 0.804 208 E CB 0.240 29.973 29.700 0.056 0.000 0.745 208 E HN 0.036 nan 8.360 nan 0.000 0.458 209 K N 0.502 120.899 120.400 -0.005 0.000 2.063 209 K HA -0.153 4.168 4.320 0.001 0.000 0.208 209 K C 2.160 178.733 176.600 -0.045 0.000 1.048 209 K CA 1.269 57.520 56.287 -0.059 0.000 0.928 209 K CB -0.315 32.088 32.500 -0.162 0.000 0.713 209 K HN 0.329 nan 8.250 nan 0.000 0.442 210 I N 0.829 121.388 120.570 -0.019 0.000 2.202 210 I HA -0.263 3.908 4.170 0.001 0.000 0.242 210 I C 2.303 178.428 176.117 0.013 0.000 1.091 210 I CA 0.846 62.150 61.300 0.008 0.000 1.368 210 I CB -0.256 37.780 38.000 0.062 0.000 1.058 210 I HN 0.047 nan 8.210 nan 0.000 0.410 211 L N 0.514 121.751 121.223 0.023 0.000 2.079 211 L HA -0.216 4.125 4.340 0.001 0.000 0.210 211 L C 2.204 179.080 176.870 0.009 0.000 1.081 211 L CA 1.571 56.422 54.840 0.018 0.000 0.752 211 L CB -0.477 41.597 42.059 0.025 0.000 0.896 211 L HN 0.203 nan 8.230 nan 0.000 0.433 212 K N -0.116 120.287 120.400 0.005 0.000 2.426 212 K HA 0.188 4.508 4.320 0.001 0.000 0.193 212 K C 0.787 177.384 176.600 -0.005 0.000 1.028 212 K CA -0.077 56.210 56.287 0.001 0.000 1.047 212 K CB 0.220 32.720 32.500 0.000 0.000 0.821 212 K HN 0.186 nan 8.250 nan 0.000 0.513 213 A N 1.902 124.717 122.820 -0.008 0.000 2.483 213 A HA 0.140 4.461 4.320 0.001 0.000 0.238 213 A C -0.000 177.580 177.584 -0.006 0.000 1.070 213 A CA 0.071 52.101 52.037 -0.011 0.000 0.770 213 A CB 0.275 19.265 19.000 -0.015 0.000 1.008 213 A HN 0.220 nan 8.150 nan 0.000 0.497 214 R N 0.164 120.660 120.500 -0.006 0.000 2.691 214 R HA 0.229 4.570 4.340 0.001 0.000 0.259 214 R C 0.803 177.101 176.300 -0.004 0.000 1.048 214 R CA -0.188 55.910 56.100 -0.004 0.000 1.086 214 R CB 0.586 30.884 30.300 -0.003 0.000 1.166 214 R HN 0.908 nan 8.270 nan 0.000 0.526 215 D N 1.464 121.863 120.400 -0.002 0.000 2.172 215 D HA -0.210 4.431 4.640 0.001 0.000 0.196 215 D C 1.351 177.650 176.300 -0.002 0.000 0.999 215 D CA 1.731 55.730 54.000 -0.001 0.000 0.856 215 D CB -0.269 40.531 40.800 -0.000 0.000 0.934 215 D HN 0.640 nan 8.370 nan 0.000 0.453 216 I N -3.140 117.428 120.570 -0.002 0.000 3.812 216 I HA 0.198 4.369 4.170 0.001 0.000 0.320 216 I C 0.337 176.451 176.117 -0.004 0.000 1.276 216 I CA -0.043 61.256 61.300 -0.002 0.000 1.164 216 I CB 0.071 38.071 38.000 -0.001 0.000 1.009 216 I HN -0.369 nan 8.210 nan 0.000 0.431 217 D N 1.888 122.284 120.400 -0.007 0.000 2.340 217 D HA 0.031 4.671 4.640 0.001 0.000 0.220 217 D C 1.186 177.478 176.300 -0.015 0.000 1.039 217 D CA 0.641 54.635 54.000 -0.011 0.000 0.866 217 D CB 0.250 41.041 40.800 -0.014 0.000 0.913 217 D HN 0.538 nan 8.370 nan 0.000 0.523 218 T N -2.802 111.745 114.554 -0.012 0.000 2.927 218 T HA 0.573 4.923 4.350 0.001 0.000 0.281 218 T C 0.174 174.867 174.700 -0.010 0.000 0.998 218 T CA -0.554 61.538 62.100 -0.014 0.000 1.019 218 T CB 2.523 71.383 68.868 -0.012 0.000 1.061 218 T HN -0.138 nan 8.240 nan 0.000 0.518 219 T N 0.254 114.800 114.554 -0.013 0.000 2.868 219 T HA 0.582 4.932 4.350 0.001 0.000 0.306 219 T C -1.380 173.309 174.700 -0.017 0.000 1.224 219 T CA -0.872 61.224 62.100 -0.008 0.000 1.012 219 T CB 0.982 69.852 68.868 0.004 0.000 1.221 219 T HN 0.673 nan 8.240 nan 0.000 0.499 220 I N 3.083 123.645 120.570 -0.013 0.000 2.321 220 I HA 0.417 4.588 4.170 0.001 0.000 0.291 220 I C 0.279 176.388 176.117 -0.012 0.000 0.998 220 I CA -0.525 60.761 61.300 -0.023 0.000 1.227 220 I CB 1.818 39.806 38.000 -0.020 0.000 1.368 220 I HN 0.443 nan 8.210 nan 0.000 0.466 221 S N 4.388 120.058 115.700 -0.050 0.000 2.565 221 S HA 0.642 5.112 4.470 0.001 0.000 0.290 221 S C 0.736 175.325 174.600 -0.018 0.000 1.150 221 S CA 0.026 58.191 58.200 -0.058 0.000 1.058 221 S CB 1.736 64.785 63.200 -0.252 0.000 1.032 221 S HN 0.926 nan 8.310 nan 0.000 0.510 222 A N 1.208 124.119 122.820 0.153 0.000 3.031 222 A HA -0.223 4.098 4.320 0.001 0.000 0.244 222 A C 1.265 179.015 177.584 0.277 0.000 1.341 222 A CA 1.165 53.419 52.037 0.362 0.000 0.943 222 A CB -2.473 16.679 19.000 0.253 0.000 1.122 222 A HN 0.813 nan 8.150 nan 0.000 0.760 223 Q N -1.677 118.188 119.800 0.109 0.000 2.170 223 Q HA -0.204 4.137 4.340 0.001 0.000 0.203 223 Q C 1.593 177.507 176.000 -0.143 0.000 0.976 223 Q CA 1.884 57.659 55.803 -0.047 0.000 0.858 223 Q CB -0.179 28.465 28.738 -0.156 0.000 0.907 223 Q HN 0.978 nan 8.270 nan 0.000 0.433 224 H N -1.232 117.765 119.070 -0.122 0.000 2.423 224 H HA -0.079 4.477 4.556 0.001 0.000 0.297 224 H C 1.116 176.313 175.328 -0.220 0.000 1.075 224 H CA 1.214 57.037 56.048 -0.375 0.000 1.342 224 H CB 0.061 29.304 29.762 -0.866 0.000 1.395 224 H HN 0.203 nan 8.280 nan 0.000 0.530 225 F N -0.628 119.466 119.950 0.240 0.000 2.780 225 F HA 0.156 4.683 4.527 0.001 0.000 0.299 225 F C 1.632 177.425 175.800 -0.011 0.000 1.146 225 F CA 0.482 58.620 58.000 0.230 0.000 1.428 225 F CB 0.351 39.527 39.000 0.294 0.000 1.115 225 F HN 0.224 nan 8.300 nan 0.000 0.583 226 G N 0.611 109.442 108.800 0.051 0.000 2.256 226 G HA2 -0.269 3.692 3.960 0.001 0.000 0.272 226 G HA3 -0.269 3.692 3.960 0.001 0.000 0.272 226 G C -0.216 174.477 174.900 -0.344 0.000 1.076 226 G CA -0.158 44.846 45.100 -0.159 0.000 0.882 226 G HN 0.537 nan 8.290 nan 0.000 0.497 227 H N -0.924 118.236 119.070 0.149 0.000 2.716 227 H HA 0.504 5.061 4.556 0.001 0.000 0.230 227 H C 0.915 176.307 175.328 0.107 0.000 1.401 227 H CA -0.077 56.060 56.048 0.148 0.000 1.168 227 H CB 0.424 30.286 29.762 0.165 0.000 1.935 227 H HN 0.775 nan 8.280 nan 0.000 0.538 228 A N 1.532 124.438 122.820 0.144 0.000 2.545 228 A HA 0.332 4.653 4.320 0.001 0.000 0.253 228 A C 0.321 177.901 177.584 -0.007 0.000 1.074 228 A CA 0.175 52.245 52.037 0.054 0.000 0.760 228 A CB 0.001 19.017 19.000 0.027 0.000 1.005 228 A HN 0.190 nan 8.150 nan 0.000 0.506 229 V N 4.524 124.377 119.914 -0.102 0.000 2.483 229 V HA 0.407 4.527 4.120 0.001 0.000 0.297 229 V C 0.301 176.314 176.094 -0.135 0.000 1.027 229 V CA -0.675 61.493 62.300 -0.220 0.000 0.855 229 V CB 1.572 33.169 31.823 -0.376 0.000 0.995 229 V HN 0.979 nan 8.190 nan 0.000 0.424 230 R N 3.348 123.792 120.500 -0.095 0.000 2.254 230 R HA 0.785 5.126 4.340 0.001 0.000 0.318 230 R C -0.414 175.857 176.300 -0.048 0.000 1.031 230 R CA 0.081 56.149 56.100 -0.053 0.000 0.905 230 R CB 1.171 31.458 30.300 -0.022 0.000 1.050 230 R HN 0.924 nan 8.270 nan 0.000 0.456 231 A N 4.694 127.487 122.820 -0.046 0.000 2.609 231 A HA 0.417 4.738 4.320 0.001 0.000 0.291 231 A C -0.860 176.696 177.584 -0.046 0.000 1.096 231 A CA -0.883 51.127 52.037 -0.045 0.000 0.684 231 A CB 0.956 19.920 19.000 -0.060 0.000 1.282 231 A HN 0.735 nan 8.150 nan 0.000 0.412 232 I N 1.637 122.168 120.570 -0.065 0.000 2.618 232 I HA 0.050 4.221 4.170 0.001 0.000 0.284 232 I C 0.513 176.598 176.117 -0.055 0.000 1.146 232 I CA 0.180 61.441 61.300 -0.065 0.000 1.425 232 I CB 0.723 38.665 38.000 -0.097 0.000 1.383 232 I HN 0.550 nan 8.210 nan 0.000 0.562 233 K N 6.226 126.606 120.400 -0.034 0.000 2.484 233 K HA 0.032 4.352 4.320 0.001 0.000 0.280 233 K C -0.244 176.343 176.600 -0.023 0.000 1.013 233 K CA 0.167 56.444 56.287 -0.018 0.000 1.029 233 K CB 0.154 32.650 32.500 -0.007 0.000 0.902 233 K HN 0.673 nan 8.250 nan 0.000 0.481 234 N N 0.523 119.217 118.700 -0.011 0.000 3.378 234 N HA -0.043 4.698 4.740 0.001 0.000 0.294 234 N C 0.236 175.752 175.510 0.009 0.000 1.544 234 N CA -0.683 52.361 53.050 -0.011 0.000 0.872 234 N CB 0.287 38.754 38.487 -0.033 0.000 1.670 234 N HN 0.292 nan 8.380 nan 0.000 0.551 235 Q N -0.453 119.352 119.800 0.008 0.000 2.124 235 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 235 Q C 1.631 177.657 176.000 0.044 0.000 0.977 235 Q CA 1.621 57.436 55.803 0.020 0.000 0.850 235 Q CB -0.571 28.173 28.738 0.010 0.000 0.901 235 Q HN 0.584 nan 8.270 nan 0.000 0.429 236 L N 0.080 121.330 121.223 0.046 0.000 2.012 236 L HA -0.179 4.161 4.340 0.001 0.000 0.210 236 L C 2.262 179.216 176.870 0.140 0.000 1.073 236 L CA 2.718 57.611 54.840 0.088 0.000 0.748 236 L CB -1.337 40.762 42.059 0.066 0.000 0.891 236 L HN 0.545 nan 8.230 nan 0.000 0.431 237 T N -3.106 111.502 114.554 0.090 0.000 2.821 237 T HA -0.196 4.155 4.350 0.001 0.000 0.267 237 T C 2.036 176.823 174.700 0.146 0.000 1.046 237 T CA 1.266 63.429 62.100 0.106 0.000 1.139 237 T CB -0.498 68.393 68.868 0.040 0.000 0.871 237 T HN 0.390 nan 8.240 nan 0.000 0.454 238 R N 1.214 121.775 120.500 0.102 0.000 2.081 238 R HA -0.052 4.289 4.340 0.001 0.000 0.235 238 R C 2.346 178.715 176.300 0.115 0.000 1.131 238 R CA 1.716 57.872 56.100 0.093 0.000 0.960 238 R CB -0.416 29.917 30.300 0.056 0.000 0.856 238 R HN 0.413 nan 8.270 nan 0.000 0.436 239 D N 0.184 120.652 120.400 0.114 0.000 2.097 239 D HA -0.164 4.477 4.640 0.001 0.000 0.195 239 D C 1.591 177.974 176.300 0.138 0.000 0.989 239 D CA 1.089 55.144 54.000 0.091 0.000 0.827 239 D CB -0.290 40.548 40.800 0.064 0.000 0.966 239 D HN 0.043 nan 8.370 nan 0.000 0.456 240 F N 1.534 121.548 119.950 0.106 0.000 2.102 240 F HA -0.145 4.382 4.527 0.001 0.000 0.298 240 F C 2.388 178.357 175.800 0.281 0.000 1.105 240 F CA 1.530 59.660 58.000 0.217 0.000 1.239 240 F CB -0.003 39.127 39.000 0.216 0.000 0.991 240 F HN -0.064 nan 8.300 nan 0.000 0.474 241 E N -0.151 120.303 120.200 0.424 0.000 2.051 241 E HA -0.221 4.130 4.350 0.001 0.000 0.192 241 E C 2.322 179.048 176.600 0.211 0.000 0.991 241 E CA 1.059 57.643 56.400 0.308 0.000 0.799 241 E CB -0.283 29.540 29.700 0.205 0.000 0.748 241 E HN 0.267 nan 8.360 nan 0.000 0.449 242 L N 0.704 122.016 121.223 0.148 0.000 2.046 242 L HA -0.138 4.203 4.340 0.001 0.000 0.208 242 L C 2.440 179.366 176.870 0.094 0.000 1.077 242 L CA 1.920 56.815 54.840 0.091 0.000 0.747 242 L CB -1.306 40.785 42.059 0.054 0.000 0.896 242 L HN 0.206 nan 8.230 nan 0.000 0.432 243 A N -0.787 122.083 122.820 0.083 0.000 1.930 243 A HA -0.245 4.076 4.320 0.001 0.000 0.217 243 A C 2.257 180.049 177.584 0.346 0.000 1.175 243 A CA 1.619 53.671 52.037 0.025 0.000 0.627 243 A CB -0.462 18.337 19.000 -0.334 0.000 0.815 243 A HN 0.530 nan 8.150 nan 0.000 0.443 244 E N -0.001 120.506 120.200 0.512 0.000 2.031 244 E HA -0.219 4.132 4.350 0.001 0.000 0.193 244 E C 1.988 178.775 176.600 0.313 0.000 0.994 244 E CA 1.454 58.189 56.400 0.558 0.000 0.800 244 E CB -0.121 29.853 29.700 0.455 0.000 0.752 244 E HN 0.593 nan 8.360 nan 0.000 0.447 245 K N 0.284 120.766 120.400 0.137 0.000 2.032 245 K HA -0.181 4.140 4.320 0.001 0.000 0.209 245 K C 1.890 178.551 176.600 0.101 0.000 1.048 245 K CA 1.716 58.024 56.287 0.034 0.000 0.927 245 K CB -0.078 32.427 32.500 0.008 0.000 0.712 245 K HN 0.172 nan 8.250 nan 0.000 0.441 246 D N 0.370 120.842 120.400 0.120 0.000 2.117 246 D HA -0.123 4.518 4.640 0.001 0.000 0.197 246 D C 1.827 178.202 176.300 0.124 0.000 0.987 246 D CA 1.300 55.356 54.000 0.094 0.000 0.829 246 D CB -0.259 40.575 40.800 0.056 0.000 0.961 246 D HN 0.206 nan 8.370 nan 0.000 0.460 247 A N 0.266 123.213 122.820 0.213 0.000 1.908 247 A HA -0.164 4.157 4.320 0.001 0.000 0.218 247 A C 2.000 179.603 177.584 0.032 0.000 1.181 247 A CA 1.020 53.166 52.037 0.182 0.000 0.627 247 A CB -1.080 18.169 19.000 0.414 0.000 0.818 247 A HN 0.196 nan 8.150 nan 0.000 0.445 248 F N 0.094 120.036 119.950 -0.013 0.000 2.604 248 F HA -0.037 4.492 4.527 0.003 0.000 0.298 248 F C 1.916 177.691 175.800 -0.043 0.000 1.131 248 F CA 0.980 58.937 58.000 -0.072 0.000 1.457 248 F CB 0.284 39.177 39.000 -0.178 0.000 1.095 248 F HN 0.082 nan 8.300 nan 0.000 0.574 249 K N -0.274 120.194 120.400 0.113 0.000 2.426 249 K HA 0.080 4.401 4.320 0.001 0.000 0.193 249 K C 0.354 176.973 176.600 0.032 0.000 1.028 249 K CA 0.357 56.681 56.287 0.062 0.000 1.047 249 K CB -0.049 32.479 32.500 0.047 0.000 0.821 249 K HN 0.215 nan 8.250 nan 0.000 0.513 250 Q N 0.719 120.530 119.800 0.018 0.000 2.235 250 Q HA 0.160 4.500 4.340 0.001 0.000 0.256 250 Q C 1.008 177.000 176.000 -0.014 0.000 0.951 250 Q CA -0.264 55.541 55.803 0.003 0.000 0.890 250 Q CB 1.327 30.068 28.738 0.004 0.000 1.279 250 Q HN -0.059 nan 8.270 nan 0.000 0.444 251 E N 0.886 121.081 120.200 -0.008 0.000 2.028 251 E HA -0.135 4.215 4.350 0.001 0.000 0.191 251 E C -0.169 176.420 176.600 -0.019 0.000 0.988 251 E CA 1.244 57.638 56.400 -0.011 0.000 0.799 251 E CB 0.346 30.044 29.700 -0.004 0.000 0.755 251 E HN 0.506 nan 8.360 nan 0.000 0.447 252 D N 0.597 120.988 120.400 -0.014 0.000 2.552 252 D HA 0.159 4.800 4.640 0.001 0.000 0.285 252 D C -2.465 173.832 176.300 -0.005 0.000 1.206 252 D CA -1.698 52.295 54.000 -0.012 0.000 0.826 252 D CB 0.611 41.407 40.800 -0.006 0.000 1.179 252 D HN -0.106 nan 8.370 nan 0.000 0.508 253 P HA 0.192 nan 4.420 nan 0.000 0.271 253 P C -0.198 177.125 177.300 0.039 0.000 1.218 253 P CA -0.347 62.767 63.100 0.023 0.000 0.780 253 P CB 0.983 32.710 31.700 0.046 0.000 0.901 254 D N 1.968 122.385 120.400 0.029 0.000 2.338 254 D HA 0.039 4.680 4.640 0.001 0.000 0.255 254 D C 0.569 176.905 176.300 0.059 0.000 1.237 254 D CA -0.194 53.818 54.000 0.021 0.000 0.883 254 D CB 0.175 40.967 40.800 -0.013 0.000 1.087 254 D HN 0.027 nan 8.370 nan 0.000 0.485 255 L N 3.633 124.913 121.223 0.095 0.000 2.599 255 L HA 0.127 4.468 4.340 0.001 0.000 0.230 255 L C 1.913 178.855 176.870 0.121 0.000 1.141 255 L CA 0.568 55.525 54.840 0.195 0.000 0.877 255 L CB -0.596 41.523 42.059 0.099 0.000 1.009 255 L HN 0.544 nan 8.230 nan 0.000 0.447 256 E N -0.052 120.163 120.200 0.025 0.000 2.208 256 E HA -0.187 4.163 4.350 0.001 0.000 0.193 256 E C 2.309 178.868 176.600 -0.068 0.000 0.988 256 E CA 0.462 56.855 56.400 -0.012 0.000 0.828 256 E CB 0.048 29.735 29.700 -0.020 0.000 0.763 256 E HN 0.523 nan 8.360 nan 0.000 0.478 257 I N -0.062 120.408 120.570 -0.167 0.000 2.264 257 I HA -0.298 3.872 4.170 0.001 0.000 0.248 257 I C 1.268 177.135 176.117 -0.416 0.000 1.111 257 I CA 1.276 62.373 61.300 -0.338 0.000 1.382 257 I CB -0.014 37.673 38.000 -0.521 0.000 1.060 257 I HN 0.147 nan 8.210 nan 0.000 0.418 258 F N 1.018 120.844 119.950 -0.207 0.000 2.234 258 F HA -0.090 4.437 4.527 0.001 0.000 0.296 258 F C 2.507 178.268 175.800 -0.064 0.000 1.089 258 F CA 1.033 58.864 58.000 -0.282 0.000 1.343 258 F CB -0.343 38.394 39.000 -0.437 0.000 1.040 258 F HN 0.035 nan 8.300 nan 0.000 0.498 259 E N 0.528 120.791 120.200 0.104 0.000 2.285 259 E HA -0.118 4.233 4.350 0.001 0.000 0.194 259 E C 1.011 177.642 176.600 0.052 0.000 0.997 259 E CA 0.244 56.690 56.400 0.077 0.000 0.845 259 E CB -0.199 29.524 29.700 0.039 0.000 0.782 259 E HN 0.575 nan 8.360 nan 0.000 0.491 263 A N 0.925 123.799 122.820 0.090 0.000 2.491 263 A HA 0.526 4.847 4.320 0.001 0.000 0.261 263 A C 1.772 179.385 177.584 0.048 0.000 1.101 263 A CA 1.240 53.320 52.037 0.070 0.000 0.772 263 A CB -0.484 18.550 19.000 0.057 0.000 1.043 263 A HN 2.094 nan 8.150 nan 0.000 0.501 264 G N 1.187 110.018 108.800 0.050 0.000 2.166 264 G HA2 -0.091 3.869 3.960 0.001 0.000 0.260 264 G HA3 -0.091 3.869 3.960 0.001 0.000 0.260 264 G C 1.089 175.947 174.900 -0.070 0.000 0.986 264 G CA 1.110 46.202 45.100 -0.014 0.000 0.683 264 G HN 1.915 nan 8.290 nan 0.000 0.527 265 A N -0.583 122.228 122.820 -0.015 0.000 1.902 265 A HA 0.232 4.553 4.320 0.001 0.000 0.217 265 A C 2.370 179.928 177.584 -0.043 0.000 1.181 265 A CA 2.168 54.197 52.037 -0.013 0.000 0.623 265 A CB -0.263 18.756 19.000 0.032 0.000 0.818 265 A HN 1.274 nan 8.150 nan 0.000 0.443 266 L N -0.200 120.997 121.223 -0.043 0.000 2.017 266 L HA -0.051 4.290 4.340 0.001 0.000 0.208 266 L C 2.679 179.375 176.870 -0.290 0.000 1.073 266 L CA 2.212 57.026 54.840 -0.043 0.000 0.745 266 L CB -0.807 41.300 42.059 0.081 0.000 0.894 266 L HN 0.342 nan 8.230 nan 0.000 0.432 267 A N -0.603 121.804 122.820 -0.688 0.000 1.902 267 A HA -0.240 4.081 4.320 0.001 0.000 0.217 267 A C 2.309 179.586 177.584 -0.512 0.000 1.181 267 A CA 1.965 53.284 52.037 -1.197 0.000 0.623 267 A CB -0.534 17.451 19.000 -1.692 0.000 0.818 267 A HN 0.515 nan 8.150 nan 0.000 0.443 268 K N -0.358 119.893 120.400 -0.249 0.000 2.032 268 K HA -0.148 4.173 4.320 0.001 0.000 0.209 268 K C 2.334 178.918 176.600 -0.026 0.000 1.048 268 K CA 1.341 57.594 56.287 -0.057 0.000 0.927 268 K CB -0.351 32.120 32.500 -0.048 0.000 0.712 268 K HN 0.464 nan 8.250 nan 0.000 0.441 269 A N 0.920 123.736 122.820 -0.007 0.000 1.872 269 A HA -0.091 4.229 4.320 0.001 0.000 0.214 269 A C 2.414 180.123 177.584 0.208 0.000 1.187 269 A CA 1.283 53.396 52.037 0.127 0.000 0.614 269 A CB -0.576 18.553 19.000 0.216 0.000 0.826 269 A HN 0.063 nan 8.150 nan 0.000 0.442 270 V N -0.403 119.532 119.914 0.036 0.000 2.270 270 V HA -0.189 3.932 4.120 0.001 0.000 0.245 270 V C 2.546 178.589 176.094 -0.085 0.000 1.043 270 V CA 2.044 64.253 62.300 -0.152 0.000 1.014 270 V CB -0.711 30.991 31.823 -0.201 0.000 0.645 270 V HN 0.357 nan 8.190 nan 0.000 0.447 271 V N -0.672 119.133 119.914 -0.182 0.000 2.346 271 V HA -0.114 4.006 4.120 0.001 0.000 0.244 271 V C 2.075 177.999 176.094 -0.284 0.000 1.037 271 V CA 1.634 63.766 62.300 -0.281 0.000 1.029 271 V CB -0.704 30.810 31.823 -0.514 0.000 0.663 271 V HN 0.609 nan 8.190 nan 0.000 0.454 272 H N -0.381 118.667 119.070 -0.038 0.000 2.705 272 H HA 0.308 4.864 4.556 0.001 0.000 0.269 272 H C 1.923 176.981 175.328 -0.451 0.000 0.998 272 H CA 0.768 56.754 56.048 -0.105 0.000 1.193 272 H CB 0.648 30.351 29.762 -0.099 0.000 1.485 272 H HN 0.501 nan 8.280 nan 0.000 0.521 273 G N 2.143 110.712 108.800 -0.384 0.000 2.160 273 G HA2 -0.272 3.688 3.960 0.001 0.000 0.251 273 G HA3 -0.272 3.688 3.960 0.001 0.000 0.251 273 G C -0.093 174.649 174.900 -0.263 0.000 1.008 273 G CA 0.486 45.231 45.100 -0.591 0.000 0.724 273 G HN 0.403 nan 8.290 nan 0.000 0.514 274 D N 0.589 120.916 120.400 -0.121 0.000 2.455 274 D HA 0.347 4.987 4.640 0.001 0.000 0.234 274 D C 1.690 177.963 176.300 -0.045 0.000 1.224 274 D CA 0.306 54.264 54.000 -0.070 0.000 0.999 274 D CB 0.393 41.164 40.800 -0.048 0.000 1.072 274 D HN 0.634 nan 8.370 nan 0.000 0.514 275 V N 0.250 120.131 119.914 -0.055 0.000 3.596 275 V HA 0.197 4.317 4.120 0.001 0.000 0.289 275 V C 0.677 176.736 176.094 -0.059 0.000 1.336 275 V CA 0.179 62.437 62.300 -0.070 0.000 1.137 275 V CB 0.262 32.032 31.823 -0.087 0.000 0.966 275 V HN 0.126 nan 8.190 nan 0.000 0.428 276 D N 2.120 122.496 120.400 -0.040 0.000 2.490 276 D HA 0.175 4.816 4.640 0.001 0.000 0.244 276 D C 2.109 178.400 176.300 -0.015 0.000 0.979 276 D CA 1.546 55.531 54.000 -0.026 0.000 0.924 276 D CB -0.005 40.782 40.800 -0.021 0.000 1.075 276 D HN 0.525 nan 8.370 nan 0.000 0.488 277 G N 0.132 108.922 108.800 -0.016 0.000 2.796 277 G HA2 0.278 4.239 3.960 0.001 0.000 0.210 277 G HA3 0.278 4.239 3.960 0.001 0.000 0.210 277 G C 0.853 175.753 174.900 0.000 0.000 1.146 277 G CA 0.341 45.438 45.100 -0.005 0.000 0.779 277 G HN 0.328 nan 8.290 nan 0.000 0.535 278 G N -0.244 108.550 108.800 -0.010 0.000 2.535 278 G HA2 0.406 4.367 3.960 0.001 0.000 0.303 278 G HA3 0.406 4.367 3.960 0.001 0.000 0.303 278 G C -0.442 174.457 174.900 -0.002 0.000 1.237 278 G CA -0.160 44.938 45.100 -0.004 0.000 0.986 278 G HN 0.157 nan 8.290 nan 0.000 0.494 279 S N -0.785 114.923 115.700 0.014 0.000 2.420 279 S HA 0.509 4.979 4.470 0.001 0.000 0.313 279 S C 0.210 174.826 174.600 0.027 0.000 1.079 279 S CA -0.713 57.492 58.200 0.008 0.000 1.104 279 S CB 0.211 63.419 63.200 0.014 0.000 0.969 279 S HN 0.436 nan 8.310 nan 0.000 0.471 283 G N -0.794 108.032 108.800 0.044 0.000 2.528 283 G HA2 0.471 4.432 3.960 0.001 0.000 0.289 283 G HA3 0.471 4.432 3.960 0.001 0.000 0.289 283 G C 0.394 175.303 174.900 0.016 0.000 1.192 283 G CA -0.103 45.014 45.100 0.029 0.000 0.921 283 G HN 0.819 nan 8.290 nan 0.000 0.512 284 Q N -0.618 119.188 119.800 0.010 0.000 2.234 284 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 284 Q C 2.123 178.126 176.000 0.005 0.000 0.980 284 Q CA 0.778 56.584 55.803 0.005 0.000 0.869 284 Q CB -0.127 28.613 28.738 0.003 0.000 0.912 284 Q HN 0.487 nan 8.270 nan 0.000 0.436 285 I N 0.642 121.217 120.570 0.008 0.000 3.334 285 I HA -0.111 4.060 4.170 0.001 0.000 0.282 285 I C 1.815 177.935 176.117 0.005 0.000 1.313 285 I CA 0.251 61.554 61.300 0.005 0.000 1.396 285 I CB -0.285 37.718 38.000 0.005 0.000 1.054 285 I HN 0.072 nan 8.210 nan 0.000 0.495 286 A N 0.320 123.145 122.820 0.009 0.000 1.958 286 A HA -0.205 4.116 4.320 0.001 0.000 0.221 286 A C 2.454 180.040 177.584 0.003 0.000 1.178 286 A CA 1.782 53.825 52.037 0.009 0.000 0.642 286 A CB -1.579 17.425 19.000 0.007 0.000 0.816 286 A HN 0.471 nan 8.150 nan 0.000 0.453 287 G N -0.881 107.920 108.800 0.001 0.000 2.448 287 G HA2 -0.092 3.868 3.960 0.001 0.000 0.219 287 G HA3 -0.092 3.868 3.960 0.001 0.000 0.219 287 G C 1.370 176.269 174.900 -0.001 0.000 1.127 287 G CA 1.151 46.250 45.100 -0.001 0.000 0.766 287 G HN 0.483 nan 8.290 nan 0.000 0.552 288 L N 0.625 121.847 121.223 -0.002 0.000 2.341 288 L HA 0.303 4.643 4.340 0.001 0.000 0.214 288 L C 0.999 177.864 176.870 -0.008 0.000 1.115 288 L CA 0.298 55.135 54.840 -0.005 0.000 0.820 288 L CB 0.351 42.406 42.059 -0.006 0.000 0.944 288 L HN -0.053 nan 8.230 nan 0.000 0.452 289 V N 0.887 120.797 119.914 -0.006 0.000 2.405 289 V HA 0.171 4.292 4.120 0.001 0.000 0.264 289 V C 1.021 177.114 176.094 -0.002 0.000 1.048 289 V CA 0.694 62.989 62.300 -0.009 0.000 0.966 289 V CB 0.475 32.295 31.823 -0.005 0.000 1.015 289 V HN 0.530 nan 8.190 nan 0.000 0.477 290 S N 2.962 118.659 115.700 -0.004 0.000 2.787 290 S HA 0.389 4.859 4.470 0.001 0.000 0.255 290 S C 0.069 174.671 174.600 0.003 0.000 1.051 290 S CA -0.516 57.684 58.200 0.001 0.000 1.124 290 S CB 0.274 63.474 63.200 -0.001 0.000 1.104 290 S HN 0.569 nan 8.310 nan 0.000 0.623 291 K N 1.349 121.749 120.400 0.000 0.000 2.501 291 K HA 0.396 4.717 4.320 0.001 0.000 0.252 291 K C -1.584 175.019 176.600 0.005 0.000 0.934 291 K CA -0.257 56.031 56.287 0.002 0.000 0.797 291 K CB 2.003 34.501 32.500 -0.004 0.000 1.270 291 K HN 0.189 nan 8.250 nan 0.000 0.431 292 E N 2.632 122.840 120.200 0.012 0.000 2.167 292 E HA 0.179 4.530 4.350 0.001 0.000 0.284 292 E C -0.860 175.751 176.600 0.017 0.000 1.016 292 E CA -0.224 56.187 56.400 0.019 0.000 0.817 292 E CB 1.483 31.198 29.700 0.024 0.000 1.080 292 E HN 0.392 nan 8.360 nan 0.000 0.397 293 E N 0.793 121.005 120.200 0.020 0.000 2.433 293 E HA 0.227 4.578 4.350 0.001 0.000 0.273 293 E C -0.736 175.891 176.600 0.044 0.000 0.950 293 E CA -0.853 55.562 56.400 0.024 0.000 0.796 293 E CB 1.715 31.421 29.700 0.010 0.000 1.330 293 E HN 0.507 nan 8.360 nan 0.000 0.455 294 T N -1.538 113.048 114.554 0.052 0.000 2.898 294 T HA 0.277 4.628 4.350 0.001 0.000 0.301 294 T C 1.206 175.975 174.700 0.116 0.000 1.049 294 T CA 0.002 62.147 62.100 0.075 0.000 1.095 294 T CB 1.291 70.198 68.868 0.066 0.000 0.976 294 T HN 0.573 nan 8.240 nan 0.000 0.539 295 A N 0.914 123.831 122.820 0.162 0.000 1.927 295 A HA -0.191 4.130 4.320 0.001 0.000 0.220 295 A C 2.308 180.037 177.584 0.242 0.000 1.185 295 A CA 2.190 54.393 52.037 0.277 0.000 0.639 295 A CB -1.195 17.923 19.000 0.196 0.000 0.820 295 A HN 1.054 nan 8.150 nan 0.000 0.451 296 E N -0.410 119.885 120.200 0.159 0.000 2.077 296 E HA -0.229 4.122 4.350 0.001 0.000 0.193 296 E C 1.956 178.626 176.600 0.117 0.000 0.989 296 E CA 1.378 57.867 56.400 0.149 0.000 0.800 296 E CB -0.147 29.632 29.700 0.131 0.000 0.746 296 E HN 0.765 nan 8.360 nan 0.000 0.452 297 E N 0.239 120.494 120.200 0.093 0.000 2.077 297 E HA -0.183 4.168 4.350 0.001 0.000 0.193 297 E C 2.190 178.811 176.600 0.035 0.000 0.989 297 E CA 1.196 57.635 56.400 0.064 0.000 0.800 297 E CB -0.066 29.663 29.700 0.047 0.000 0.746 297 E HN 0.378 nan 8.360 nan 0.000 0.452 298 I N 0.882 121.465 120.570 0.022 0.000 2.142 298 I HA -0.299 3.872 4.170 0.001 0.000 0.240 298 I C 2.373 178.457 176.117 -0.054 0.000 1.078 298 I CA 0.999 62.253 61.300 -0.076 0.000 1.343 298 I CB -0.263 37.590 38.000 -0.245 0.000 1.046 298 I HN 0.107 nan 8.210 nan 0.000 0.405 299 L N 0.538 121.791 121.223 0.049 0.000 2.013 299 L HA -0.276 4.065 4.340 0.001 0.000 0.212 299 L C 2.623 179.350 176.870 -0.240 0.000 1.073 299 L CA 1.741 56.545 54.840 -0.060 0.000 0.753 299 L CB -0.539 41.477 42.059 -0.071 0.000 0.890 299 L HN 0.192 nan 8.230 nan 0.000 0.432 300 K N -0.642 119.691 120.400 -0.112 0.000 2.097 300 K HA -0.204 4.117 4.320 0.001 0.000 0.205 300 K C 1.753 178.439 176.600 0.143 0.000 1.050 300 K CA 1.526 57.851 56.287 0.063 0.000 0.938 300 K CB -0.202 32.447 32.500 0.248 0.000 0.718 300 K HN 0.233 nan 8.250 nan 0.000 0.442 301 D N 1.186 121.624 120.400 0.063 0.000 2.097 301 D HA -0.146 4.495 4.640 0.001 0.000 0.195 301 D C 1.828 178.139 176.300 0.019 0.000 0.989 301 D CA 1.126 55.153 54.000 0.045 0.000 0.827 301 D CB -0.019 40.783 40.800 0.003 0.000 0.966 301 D HN 0.031 nan 8.370 nan 0.000 0.456 302 L N -0.767 120.445 121.223 -0.017 0.000 2.012 302 L HA -0.184 4.157 4.340 0.001 0.000 0.210 302 L C 2.385 179.256 176.870 0.002 0.000 1.073 302 L CA 1.513 56.348 54.840 -0.008 0.000 0.748 302 L CB -0.617 41.440 42.059 -0.004 0.000 0.891 302 L HN 0.212 nan 8.230 nan 0.000 0.431 303 Y N -0.980 119.188 120.300 -0.221 0.000 2.153 303 Y HA -0.268 4.283 4.550 0.001 0.000 0.289 303 Y C 2.477 178.185 175.900 -0.321 0.000 1.119 303 Y CA 1.466 59.363 58.100 -0.337 0.000 1.116 303 Y CB -0.185 37.898 38.460 -0.629 0.000 1.004 303 Y HN -0.014 nan 8.280 nan 0.000 0.501 304 Y N -0.077 120.183 120.300 -0.068 0.000 2.373 304 Y HA 0.001 4.551 4.550 0.001 0.000 0.293 304 Y C 2.565 178.395 175.900 -0.116 0.000 1.129 304 Y CA 1.013 59.036 58.100 -0.129 0.000 1.226 304 Y CB -1.042 37.414 38.460 -0.007 0.000 1.000 304 Y HN 0.225 nan 8.280 nan 0.000 0.549 305 G N -0.308 108.520 108.800 0.047 0.000 2.422 305 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 305 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 305 G C 1.924 176.801 174.900 -0.039 0.000 1.146 305 G CA 0.972 46.078 45.100 0.009 0.000 0.769 305 G HN 0.456 nan 8.290 nan 0.000 0.547 306 A N 1.258 124.023 122.820 -0.091 0.000 1.873 306 A HA 0.301 4.621 4.320 0.001 0.000 0.215 306 A C 2.845 180.324 177.584 -0.176 0.000 1.186 306 A CA 2.213 54.175 52.037 -0.125 0.000 0.616 306 A CB -0.899 18.008 19.000 -0.155 0.000 0.823 306 A HN 0.782 nan 8.150 nan 0.000 0.442 307 A N -0.214 122.452 122.820 -0.256 0.000 1.883 307 A HA -0.222 4.099 4.320 0.001 0.000 0.217 307 A C 2.182 179.705 177.584 -0.103 0.000 1.186 307 A CA 2.113 54.016 52.037 -0.224 0.000 0.624 307 A CB -0.509 18.337 19.000 -0.256 0.000 0.822 307 A HN 0.523 nan 8.150 nan 0.000 0.444 308 K N -0.490 119.877 120.400 -0.054 0.000 2.026 308 K HA -0.221 4.100 4.320 0.001 0.000 0.208 308 K C 2.177 178.766 176.600 -0.019 0.000 1.048 308 K CA 1.887 58.163 56.287 -0.019 0.000 0.929 308 K CB -0.165 32.336 32.500 0.001 0.000 0.713 308 K HN 0.271 nan 8.250 nan 0.000 0.439 309 K N 1.302 121.688 120.400 -0.024 0.000 2.057 309 K HA -0.079 4.242 4.320 0.001 0.000 0.207 309 K C 1.915 178.508 176.600 -0.012 0.000 1.049 309 K CA 1.383 57.664 56.287 -0.010 0.000 0.931 309 K CB -0.283 32.212 32.500 -0.009 0.000 0.714 309 K HN 0.211 nan 8.250 nan 0.000 0.440 310 I N 0.326 120.870 120.570 -0.044 0.000 2.226 310 I HA -0.281 3.890 4.170 0.001 0.000 0.245 310 I C 2.174 178.275 176.117 -0.026 0.000 1.100 310 I CA 1.111 62.381 61.300 -0.051 0.000 1.374 310 I CB -0.224 37.715 38.000 -0.100 0.000 1.057 310 I HN 0.199 nan 8.210 nan 0.000 0.413 311 Q N 0.680 120.464 119.800 -0.027 0.000 2.079 311 Q HA -0.192 4.149 4.340 0.001 0.000 0.200 311 Q C 2.050 178.062 176.000 0.019 0.000 0.974 311 Q CA 1.520 57.319 55.803 -0.007 0.000 0.840 311 Q CB -0.178 28.552 28.738 -0.014 0.000 0.898 311 Q HN 0.474 nan 8.270 nan 0.000 0.430 312 E N -0.096 120.117 120.200 0.022 0.000 2.051 312 E HA -0.185 4.166 4.350 0.001 0.000 0.192 312 E C 1.856 178.502 176.600 0.078 0.000 0.991 312 E CA 0.995 57.419 56.400 0.039 0.000 0.799 312 E CB 0.025 29.744 29.700 0.032 0.000 0.748 312 E HN 0.273 nan 8.360 nan 0.000 0.449 313 E N 0.365 120.624 120.200 0.098 0.000 2.106 313 E HA -0.117 4.234 4.350 0.001 0.000 0.192 313 E C 2.033 178.791 176.600 0.263 0.000 0.984 313 E CA 0.831 57.353 56.400 0.204 0.000 0.806 313 E CB -0.178 29.615 29.700 0.155 0.000 0.750 313 E HN 0.226 nan 8.360 nan 0.000 0.458 314 A N 0.984 123.881 122.820 0.128 0.000 1.908 314 A HA -0.179 4.142 4.320 0.001 0.000 0.218 314 A C 2.483 180.149 177.584 0.136 0.000 1.181 314 A CA 1.909 54.017 52.037 0.117 0.000 0.627 314 A CB -0.499 18.528 19.000 0.045 0.000 0.818 314 A HN 0.184 nan 8.150 nan 0.000 0.445 315 S N -1.025 114.733 115.700 0.098 0.000 2.402 315 S HA -0.132 4.339 4.470 0.001 0.000 0.229 315 S C 2.064 176.703 174.600 0.065 0.000 1.021 315 S CA 1.148 59.389 58.200 0.067 0.000 0.974 315 S CB -0.308 62.917 63.200 0.041 0.000 0.800 315 S HN 0.657 nan 8.310 nan 0.000 0.484 316 R N -0.415 120.139 120.500 0.090 0.000 2.075 316 R HA -0.085 4.256 4.340 0.001 0.000 0.232 316 R C 1.209 177.475 176.300 -0.056 0.000 1.126 316 R CA 1.326 57.424 56.100 -0.004 0.000 0.963 316 R CB -0.150 30.137 30.300 -0.021 0.000 0.858 316 R HN 0.453 nan 8.270 nan 0.000 0.435 317 W N 0.585 121.882 121.300 -0.005 0.000 3.278 317 W HA 0.175 4.835 4.660 -0.001 0.000 0.308 317 W C 0.630 177.147 176.519 -0.003 0.000 1.253 317 W CA -0.115 57.228 57.345 -0.003 0.000 1.759 317 W CB 0.029 29.488 29.460 -0.003 0.000 1.093 317 W HN -0.108 nan 8.180 nan 0.000 0.648 318 T N -0.294 114.367 114.554 0.177 0.000 2.940 318 T HA 0.343 4.694 4.350 0.001 0.000 0.309 318 T C 1.389 176.136 174.700 0.079 0.000 1.056 318 T CA 1.615 63.782 62.100 0.113 0.000 1.137 318 T CB 0.448 69.359 68.868 0.071 0.000 0.976 318 T HN 0.622 nan 8.240 nan 0.000 0.547 319 G N 2.846 111.688 108.800 0.070 0.000 2.176 319 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 319 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 319 G C 0.201 175.135 174.900 0.057 0.000 0.979 319 G CA 0.090 45.219 45.100 0.049 0.000 0.641 319 G HN 0.989 nan 8.290 nan 0.000 0.530 320 V N 1.095 121.066 119.914 0.094 0.000 2.405 320 V HA 0.619 4.739 4.120 0.001 0.000 0.264 320 V C 0.655 176.810 176.094 0.101 0.000 1.048 320 V CA 0.440 62.806 62.300 0.109 0.000 0.966 320 V CB 0.997 32.937 31.823 0.195 0.000 1.015 320 V HN 0.669 nan 8.190 nan 0.000 0.477 321 V N 0.000 119.955 119.914 0.069 0.000 2.409 321 V HA 0.000 4.121 4.120 0.001 0.000 0.244 321 V CA 0.000 62.332 62.300 0.054 0.000 1.235 321 V CB 0.000 31.847 31.823 0.040 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556