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 2gza_1_A DATA FIRST_RESID 20 DATA SEQUENCE ASVNFHLEPL RPWLDDPQIT EVCVNRPGEV FCERASAWEY YAVPNLDYEH DATA SEQUENCE LISLGTATAR FVDQDISDSR PVLSAILPMG ERIQIVRPPA CEHGTISVTI DATA SEQUENCE RKPSFTRRTL EDYAQQGFFK HVRPMSKSLT PFEQELLALK EAGDYMSFLR DATA SEQUENCE RAVQLERVIV VAGETGSGKT TLMKALMQEI PFDQRLITIE DVPELFLPDH DATA SEQUENCE PNHVHLFYPX XXXXXXXXXV TAATLLRSCL RMKPTRILLA ELRGGEAYDF DATA SEQUENCE INVAASGHGG SITSCHAGSC ELTFERLALM VLQNRQGRQL PYEIIRRLLY DATA SEQUENCE LVVDVVVHVH NGVHDGTGRH ISEVWYDPNT KRAL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.635 177.584 0.086 0.000 1.274 20 A CA 0.000 52.056 52.037 0.032 0.000 0.836 20 A CB 0.000 19.025 19.000 0.042 0.000 0.831 21 S N 0.101 115.849 115.700 0.080 0.000 2.383 21 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 21 S C 1.857 176.583 174.600 0.210 0.000 1.026 21 S CA 1.951 60.245 58.200 0.158 0.000 0.981 21 S CB -0.265 62.988 63.200 0.087 0.000 0.818 21 S HN 0.504 nan 8.310 nan 0.000 0.472 22 V N 2.308 122.232 119.914 0.017 0.000 2.307 22 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 22 V C 2.112 178.231 176.094 0.041 0.000 1.045 22 V CA 2.085 64.354 62.300 -0.051 0.000 1.024 22 V CB -0.968 30.681 31.823 -0.290 0.000 0.651 22 V HN 0.562 nan 8.190 nan 0.000 0.449 23 N N -0.676 118.034 118.700 0.017 0.000 2.289 23 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 23 N C 1.764 177.348 175.510 0.125 0.000 1.016 23 N CA 1.239 54.316 53.050 0.046 0.000 0.872 23 N CB -0.173 38.326 38.487 0.020 0.000 0.973 23 N HN 0.513 nan 8.380 nan 0.000 0.433 24 F N 1.293 121.280 119.950 0.061 0.000 2.146 24 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 24 F C 1.858 177.678 175.800 0.033 0.000 1.096 24 F CA 1.564 59.588 58.000 0.040 0.000 1.275 24 F CB -0.260 38.755 39.000 0.025 0.000 1.008 24 F HN 0.069 nan 8.300 nan 0.000 0.480 25 H N -0.169 118.861 119.070 -0.067 0.000 2.524 25 H HA 0.113 4.669 4.556 -0.000 0.000 0.282 25 H C 1.772 177.105 175.328 0.009 0.000 1.016 25 H CA 1.187 57.166 56.048 -0.115 0.000 1.270 25 H CB -0.242 29.474 29.762 -0.077 0.000 1.394 25 H HN 0.280 nan 8.280 nan 0.000 0.568 26 L N 0.015 121.286 121.223 0.081 0.000 2.591 26 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 26 L C 1.890 178.763 176.870 0.004 0.000 1.133 26 L CA 0.160 55.033 54.840 0.056 0.000 0.880 26 L CB 0.157 42.240 42.059 0.041 0.000 1.033 26 L HN 0.161 nan 8.230 nan 0.000 0.450 27 E N 1.323 121.477 120.200 -0.077 0.000 2.077 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 27 E C -0.691 175.856 176.600 -0.088 0.000 0.989 27 E CA 1.395 57.728 56.400 -0.111 0.000 0.800 27 E CB -0.744 28.826 29.700 -0.217 0.000 0.746 27 E HN 0.268 nan 8.360 nan 0.000 0.452 28 P HA -0.062 nan 4.420 nan 0.000 0.234 28 P C 0.366 177.731 177.300 0.107 0.000 1.167 28 P CA 0.952 64.017 63.100 -0.059 0.000 0.763 28 P CB 0.096 31.694 31.700 -0.171 0.000 0.835 29 L N -1.967 119.326 121.223 0.117 0.000 2.640 29 L HA 0.201 4.540 4.340 -0.000 0.000 0.230 29 L C 2.189 179.165 176.870 0.176 0.000 1.123 29 L CA -0.249 54.759 54.840 0.279 0.000 0.900 29 L CB -0.126 42.043 42.059 0.184 0.000 1.146 29 L HN -0.220 nan 8.230 nan 0.000 0.484 30 R N 1.075 121.571 120.500 -0.006 0.000 2.096 30 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 30 R C -0.368 175.798 176.300 -0.222 0.000 1.139 30 R CA 1.654 57.700 56.100 -0.091 0.000 0.952 30 R CB -1.749 28.486 30.300 -0.109 0.000 0.854 30 R HN 0.255 nan 8.270 nan 0.000 0.436 31 P HA -0.186 nan 4.420 nan 0.000 0.216 31 P C 1.132 178.005 177.300 -0.711 0.000 1.153 31 P CA 1.336 63.934 63.100 -0.836 0.000 0.858 31 P CB -0.264 30.448 31.700 -1.647 0.000 0.789 32 W N -2.528 118.684 121.300 -0.147 0.000 2.704 32 W HA 0.156 4.816 4.660 -0.000 0.000 0.266 32 W C 1.583 178.069 176.519 -0.055 0.000 1.266 32 W CA -0.137 57.135 57.345 -0.121 0.000 1.377 32 W CB -1.025 28.346 29.460 -0.148 0.000 1.082 32 W HN -0.081 nan 8.180 nan 0.000 0.608 33 L N 1.093 122.408 121.223 0.153 0.000 2.093 33 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 33 L C 1.496 178.395 176.870 0.049 0.000 1.085 33 L CA 1.901 56.799 54.840 0.096 0.000 0.755 33 L CB -1.139 40.966 42.059 0.077 0.000 0.904 33 L HN -0.174 nan 8.230 nan 0.000 0.435 34 D N -1.461 118.934 120.400 -0.007 0.000 2.354 34 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 34 D C 0.524 176.812 176.300 -0.019 0.000 1.015 34 D CA 0.203 54.192 54.000 -0.019 0.000 0.867 34 D CB -0.067 40.697 40.800 -0.059 0.000 0.933 34 D HN 0.213 nan 8.370 nan 0.000 0.520 35 D N 1.741 122.125 120.400 -0.026 0.000 2.344 35 D HA 0.010 4.650 4.640 -0.000 0.000 0.253 35 D C -1.449 174.871 176.300 0.033 0.000 1.255 35 D CA -1.664 52.327 54.000 -0.015 0.000 0.894 35 D CB 1.630 42.414 40.800 -0.027 0.000 1.067 35 D HN 0.016 nan 8.370 nan 0.000 0.492 36 P HA -0.126 nan 4.420 nan 0.000 0.226 36 P C 1.220 178.553 177.300 0.055 0.000 1.153 36 P CA 0.657 63.798 63.100 0.069 0.000 0.777 36 P CB 0.435 32.174 31.700 0.065 0.000 0.794 37 Q N -0.530 119.293 119.800 0.038 0.000 2.291 37 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 37 Q C 0.685 176.703 176.000 0.030 0.000 0.970 37 Q CA 0.487 56.309 55.803 0.031 0.000 0.876 37 Q CB -0.194 28.564 28.738 0.033 0.000 0.935 37 Q HN 0.298 nan 8.270 nan 0.000 0.455 38 I N -0.023 120.575 120.570 0.047 0.000 2.353 38 I HA 0.029 4.199 4.170 -0.000 0.000 0.293 38 I C 1.271 177.399 176.117 0.019 0.000 0.992 38 I CA -0.155 61.173 61.300 0.046 0.000 1.268 38 I CB 1.791 39.859 38.000 0.114 0.000 1.387 38 I HN 0.047 nan 8.210 nan 0.000 0.478 39 T N 1.306 115.843 114.554 -0.028 0.000 3.015 39 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 39 T C 0.432 175.120 174.700 -0.021 0.000 1.057 39 T CA 0.137 62.211 62.100 -0.043 0.000 1.066 39 T CB 0.278 69.098 68.868 -0.080 0.000 0.959 39 T HN 0.494 nan 8.240 nan 0.000 0.488 40 E N 0.790 120.983 120.200 -0.012 0.000 2.331 40 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 40 E C -1.729 174.960 176.600 0.148 0.000 0.895 40 E CA -0.801 55.642 56.400 0.071 0.000 0.753 40 E CB 2.869 32.630 29.700 0.102 0.000 1.216 40 E HN 0.077 nan 8.360 nan 0.000 0.434 41 V N 1.629 121.643 119.914 0.167 0.000 2.443 41 V HA 0.321 4.441 4.120 -0.000 0.000 0.293 41 V C -0.457 175.730 176.094 0.155 0.000 1.021 41 V CA -0.629 61.766 62.300 0.158 0.000 0.848 41 V CB 1.456 33.356 31.823 0.127 0.000 0.998 41 V HN 0.799 nan 8.190 nan 0.000 0.424 42 C N 4.592 124.000 119.300 0.179 0.000 2.456 42 C HA 0.796 5.256 4.460 -0.000 0.000 0.325 42 C C 0.063 175.090 174.990 0.062 0.000 1.217 42 C CA -0.674 58.417 59.018 0.122 0.000 1.687 42 C CB 1.710 29.516 27.740 0.110 0.000 2.270 42 C HN 0.634 nan 8.230 nan 0.000 0.499 43 V N 4.001 123.933 119.914 0.031 0.000 2.407 43 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 43 V C 0.294 176.391 176.094 0.004 0.000 1.018 43 V CA -0.174 62.133 62.300 0.013 0.000 0.842 43 V CB 1.203 33.028 31.823 0.002 0.000 0.996 43 V HN 0.970 nan 8.190 nan 0.000 0.426 44 N N 3.617 122.321 118.700 0.006 0.000 2.402 44 N HA 0.171 4.911 4.740 -0.000 0.000 0.174 44 N C 0.472 175.957 175.510 -0.042 0.000 1.027 44 N CA 0.037 53.053 53.050 -0.057 0.000 0.891 44 N CB 0.465 38.873 38.487 -0.132 0.000 1.016 44 N HN 0.684 nan 8.380 nan 0.000 0.439 45 R N 0.229 120.725 120.500 -0.007 0.000 2.716 45 R HA 0.368 4.708 4.340 -0.000 0.000 0.271 45 R C -3.360 172.947 176.300 0.012 0.000 1.028 45 R CA -1.652 54.450 56.100 0.005 0.000 0.883 45 R CB 0.429 30.733 30.300 0.007 0.000 1.250 45 R HN -0.269 nan 8.270 nan 0.000 0.465 46 P HA -0.018 nan 4.420 nan 0.000 0.264 46 P C 0.625 177.929 177.300 0.007 0.000 1.183 46 P CA 1.670 64.776 63.100 0.011 0.000 0.763 46 P CB 0.551 32.262 31.700 0.018 0.000 0.807 47 G N 2.344 111.135 108.800 -0.016 0.000 2.254 47 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.225 47 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.225 47 G C -0.216 174.650 174.900 -0.058 0.000 1.003 47 G CA 0.004 45.092 45.100 -0.021 0.000 0.622 47 G HN 0.628 nan 8.290 nan 0.000 0.507 48 E N -0.735 119.425 120.200 -0.067 0.000 2.359 48 E HA 0.782 5.132 4.350 -0.000 0.000 0.266 48 E C -1.122 175.334 176.600 -0.240 0.000 0.920 48 E CA -0.997 55.294 56.400 -0.182 0.000 0.788 48 E CB 3.275 32.978 29.700 0.004 0.000 1.279 48 E HN 0.623 nan 8.360 nan 0.000 0.438 49 V N 1.694 121.333 119.914 -0.458 0.000 2.841 49 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 49 V C -1.946 173.874 176.094 -0.456 0.000 1.090 49 V CA -0.617 61.441 62.300 -0.403 0.000 0.930 49 V CB 1.357 32.792 31.823 -0.646 0.000 1.014 49 V HN 0.639 nan 8.190 nan 0.000 0.425 50 F N 4.556 124.443 119.950 -0.104 0.000 2.467 50 F HA 0.688 5.215 4.527 -0.000 0.000 0.336 50 F C 0.126 176.072 175.800 0.242 0.000 1.123 50 F CA -0.324 57.718 58.000 0.070 0.000 0.964 50 F CB 1.670 40.682 39.000 0.021 0.000 1.136 50 F HN 0.475 nan 8.300 nan 0.000 0.447 51 C N 2.292 121.871 119.300 0.464 0.000 2.507 51 C HA 0.465 4.925 4.460 -0.000 0.000 0.319 51 C C -0.191 174.935 174.990 0.226 0.000 1.208 51 C CA -1.064 58.155 59.018 0.336 0.000 1.619 51 C CB 1.465 29.315 27.740 0.184 0.000 2.230 51 C HN 0.806 nan 8.230 nan 0.000 0.492 52 E N 2.273 122.381 120.200 -0.153 0.000 2.134 52 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 52 E C -0.352 176.112 176.600 -0.227 0.000 0.959 52 E CA -0.309 55.758 56.400 -0.556 0.000 0.783 52 E CB 0.638 29.646 29.700 -1.154 0.000 1.095 52 E HN 0.649 nan 8.360 nan 0.000 0.399 53 R N 3.720 124.127 120.500 -0.155 0.000 2.388 53 R HA 0.446 4.786 4.340 -0.000 0.000 0.314 53 R C -0.855 175.396 176.300 -0.082 0.000 0.959 53 R CA 0.206 56.271 56.100 -0.057 0.000 0.851 53 R CB 1.114 31.434 30.300 0.034 0.000 1.168 53 R HN 0.692 nan 8.270 nan 0.000 0.472 54 A N 3.222 125.995 122.820 -0.078 0.000 2.610 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.299 54 A C 0.686 178.212 177.584 -0.096 0.000 1.487 54 A CA 1.180 53.177 52.037 -0.067 0.000 0.743 54 A CB -1.908 17.073 19.000 -0.031 0.000 1.070 54 A HN 1.157 nan 8.150 nan 0.000 0.439 55 S N -3.807 111.797 115.700 -0.159 0.000 3.270 55 S HA -0.115 4.355 4.470 -0.000 0.000 0.293 55 S C 0.575 175.042 174.600 -0.220 0.000 1.278 55 S CA 1.622 59.709 58.200 -0.189 0.000 1.038 55 S CB -1.708 61.438 63.200 -0.090 0.000 1.218 55 S HN 2.576 nan 8.310 nan 0.000 0.659 56 A N -0.487 122.191 122.820 -0.237 0.000 2.365 56 A HA 0.727 5.047 4.320 -0.000 0.000 0.318 56 A C -0.627 176.840 177.584 -0.195 0.000 1.091 56 A CA -0.680 51.272 52.037 -0.142 0.000 0.763 56 A CB 0.920 19.914 19.000 -0.010 0.000 1.248 56 A HN 0.378 nan 8.150 nan 0.000 0.442 57 W N 0.801 122.168 121.300 0.111 0.000 2.376 57 W HA 0.574 5.234 4.660 -0.000 0.000 0.322 57 W C 0.225 176.861 176.519 0.197 0.000 1.160 57 W CA 0.061 57.510 57.345 0.174 0.000 1.218 57 W CB 1.190 30.758 29.460 0.179 0.000 1.205 57 W HN 0.635 nan 8.180 nan 0.000 0.559 58 E N 1.700 122.169 120.200 0.448 0.000 2.248 58 E HA 0.185 4.535 4.350 -0.000 0.000 0.267 58 E C -1.714 174.818 176.600 -0.113 0.000 0.877 58 E CA -1.295 55.187 56.400 0.137 0.000 0.759 58 E CB 2.295 32.014 29.700 0.032 0.000 1.182 58 E HN 0.405 nan 8.360 nan 0.000 0.418 59 Y N 2.588 122.574 120.300 -0.523 0.000 2.308 59 Y HA 0.386 4.936 4.550 -0.000 0.000 0.329 59 Y C -1.468 173.868 175.900 -0.941 0.000 1.111 59 Y CA -0.305 57.241 58.100 -0.924 0.000 1.179 59 Y CB 0.596 38.626 38.460 -0.716 0.000 1.201 59 Y HN 0.446 nan 8.280 nan 0.000 0.483 60 Y N 3.606 123.092 120.300 -1.357 0.000 2.421 60 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 60 Y C -0.381 174.782 175.900 -1.228 0.000 0.996 60 Y CA -1.226 56.270 58.100 -1.006 0.000 1.046 60 Y CB 1.759 39.859 38.460 -0.600 0.000 1.226 60 Y HN 0.794 nan 8.280 nan 0.000 0.445 61 A N 2.700 125.160 122.820 -0.601 0.000 2.310 61 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 61 A C -0.828 176.681 177.584 -0.125 0.000 1.269 61 A CA -0.421 51.439 52.037 -0.295 0.000 0.909 61 A CB -0.175 18.827 19.000 0.003 0.000 1.144 61 A HN 0.541 nan 8.150 nan 0.000 0.540 62 V N 6.240 126.070 119.914 -0.139 0.000 2.276 62 V HA 0.198 4.318 4.120 -0.000 0.000 0.268 62 V C -1.868 174.192 176.094 -0.056 0.000 1.032 62 V CA -0.846 61.416 62.300 -0.063 0.000 0.810 62 V CB 1.121 32.896 31.823 -0.079 0.000 1.060 62 V HN 0.747 nan 8.190 nan 0.000 0.446 63 P HA -0.084 nan 4.420 nan 0.000 0.218 63 P C 1.176 178.452 177.300 -0.040 0.000 1.149 63 P CA 1.174 64.260 63.100 -0.022 0.000 0.817 63 P CB 0.086 31.783 31.700 -0.005 0.000 0.785 64 N N -0.688 117.977 118.700 -0.059 0.000 2.666 64 N HA -0.074 4.666 4.740 -0.000 0.000 0.194 64 N C -0.085 175.319 175.510 -0.177 0.000 1.220 64 N CA -0.053 52.940 53.050 -0.095 0.000 0.928 64 N CB -0.241 38.184 38.487 -0.103 0.000 0.997 64 N HN 0.052 nan 8.380 nan 0.000 0.447 65 L N 1.806 122.940 121.223 -0.149 0.000 2.603 65 L HA 0.230 4.570 4.340 -0.000 0.000 0.242 65 L C -0.924 175.912 176.870 -0.056 0.000 1.169 65 L CA -0.481 54.246 54.840 -0.188 0.000 1.029 65 L CB 0.219 42.183 42.059 -0.158 0.000 1.361 65 L HN -0.095 nan 8.230 nan 0.000 0.439 66 D N 0.076 120.475 120.400 -0.002 0.000 2.362 66 D HA 0.044 4.684 4.640 -0.000 0.000 0.238 66 D C 1.525 177.870 176.300 0.076 0.000 1.212 66 D CA 0.997 55.026 54.000 0.049 0.000 0.902 66 D CB 0.319 41.165 40.800 0.077 0.000 1.180 66 D HN 0.340 nan 8.370 nan 0.000 0.445 67 Y N -0.443 119.887 120.300 0.052 0.000 2.181 67 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 67 Y C 2.264 178.199 175.900 0.059 0.000 1.146 67 Y CA 2.065 60.190 58.100 0.041 0.000 1.164 67 Y CB -0.933 37.532 38.460 0.009 0.000 0.982 67 Y HN 0.373 nan 8.280 nan 0.000 0.515 68 E N -1.247 118.994 120.200 0.068 0.000 2.118 68 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 68 E C 1.841 178.502 176.600 0.102 0.000 0.992 68 E CA 1.477 57.920 56.400 0.072 0.000 0.804 68 E CB -0.687 29.054 29.700 0.068 0.000 0.741 68 E HN 0.923 nan 8.360 nan 0.000 0.458 69 H N -0.521 118.577 119.070 0.046 0.000 2.353 69 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 69 H C 1.735 177.117 175.328 0.091 0.000 1.090 69 H CA 1.510 57.597 56.048 0.065 0.000 1.327 69 H CB 0.008 29.780 29.762 0.018 0.000 1.383 69 H HN 0.099 nan 8.280 nan 0.000 0.508 70 L N -0.320 121.022 121.223 0.197 0.000 2.156 70 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 70 L C 3.143 180.051 176.870 0.062 0.000 1.095 70 L CA 0.821 55.740 54.840 0.133 0.000 0.770 70 L CB -0.544 41.574 42.059 0.098 0.000 0.914 70 L HN 0.436 nan 8.230 nan 0.000 0.439 71 I N -0.419 120.179 120.570 0.046 0.000 2.226 71 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 71 I C 2.854 178.972 176.117 0.002 0.000 1.100 71 I CA 2.319 63.632 61.300 0.022 0.000 1.374 71 I CB -1.356 36.657 38.000 0.021 0.000 1.057 71 I HN 0.468 nan 8.210 nan 0.000 0.413 72 S N 0.030 115.733 115.700 0.005 0.000 2.406 72 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 72 S C 2.174 176.665 174.600 -0.182 0.000 1.020 72 S CA 1.417 59.599 58.200 -0.029 0.000 0.965 72 S CB -0.743 62.508 63.200 0.086 0.000 0.798 72 S HN 0.937 nan 8.310 nan 0.000 0.488 73 L N 2.787 123.961 121.223 -0.083 0.000 2.012 73 L HA 0.138 4.478 4.340 -0.000 0.000 0.210 73 L C 2.424 179.234 176.870 -0.101 0.000 1.073 73 L CA 2.154 56.930 54.840 -0.107 0.000 0.748 73 L CB -1.441 40.655 42.059 0.062 0.000 0.891 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 G N -1.493 107.283 108.800 -0.040 0.000 2.480 74 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 74 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 74 G C 1.410 176.291 174.900 -0.033 0.000 1.200 74 G CA 1.407 46.496 45.100 -0.018 0.000 0.782 74 G HN 0.464 nan 8.290 nan 0.000 0.554 75 T N 1.897 116.421 114.554 -0.050 0.000 2.684 75 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 75 T C 2.782 177.446 174.700 -0.059 0.000 1.036 75 T CA 1.802 63.877 62.100 -0.043 0.000 1.148 75 T CB -0.526 68.318 68.868 -0.040 0.000 0.863 75 T HN 0.413 nan 8.240 nan 0.000 0.436 76 A N 1.710 124.440 122.820 -0.150 0.000 1.883 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 76 A C 2.590 180.153 177.584 -0.036 0.000 1.186 76 A CA 2.234 54.173 52.037 -0.162 0.000 0.624 76 A CB -1.351 17.391 19.000 -0.430 0.000 0.822 76 A HN 0.533 nan 8.150 nan 0.000 0.444 77 T N 0.308 114.844 114.554 -0.030 0.000 2.821 77 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 77 T C 2.203 176.976 174.700 0.122 0.000 1.046 77 T CA 1.420 63.556 62.100 0.060 0.000 1.139 77 T CB -0.497 68.393 68.868 0.037 0.000 0.871 77 T HN 0.604 nan 8.240 nan 0.000 0.454 78 A N 2.204 125.062 122.820 0.063 0.000 1.865 78 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 78 A C 2.397 180.020 177.584 0.065 0.000 1.191 78 A CA 1.435 53.506 52.037 0.057 0.000 0.623 78 A CB -0.573 18.444 19.000 0.030 0.000 0.826 78 A HN 0.389 nan 8.150 nan 0.000 0.444 79 R N -2.076 118.463 120.500 0.064 0.000 2.193 79 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 79 R C 1.813 178.178 176.300 0.108 0.000 1.110 79 R CA 1.201 57.339 56.100 0.063 0.000 0.988 79 R CB -0.414 29.914 30.300 0.047 0.000 0.871 79 R HN 0.596 nan 8.270 nan 0.000 0.458 80 F N 0.537 120.483 119.950 -0.007 0.000 2.269 80 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 80 F C 0.742 176.546 175.800 0.007 0.000 1.082 80 F CA 0.757 58.759 58.000 0.003 0.000 1.360 80 F CB 0.264 39.268 39.000 0.007 0.000 1.041 80 F HN -0.268 nan 8.300 nan 0.000 0.512 81 V N -0.245 119.622 119.914 -0.079 0.000 3.160 81 V HA 0.213 4.333 4.120 -0.000 0.000 0.310 81 V C -0.254 175.798 176.094 -0.070 0.000 1.181 81 V CA -0.865 61.334 62.300 -0.168 0.000 1.047 81 V CB 1.677 33.407 31.823 -0.155 0.000 1.068 81 V HN -0.048 nan 8.190 nan 0.000 0.441 82 D N 2.580 122.938 120.400 -0.070 0.000 2.715 82 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 82 D C -0.049 176.242 176.300 -0.015 0.000 1.245 82 D CA 1.908 55.886 54.000 -0.037 0.000 1.229 82 D CB -0.579 40.201 40.800 -0.032 0.000 1.111 82 D HN 0.929 nan 8.370 nan 0.000 0.454 83 Q N -1.318 118.479 119.800 -0.005 0.000 2.633 83 Q HA 0.585 4.925 4.340 -0.000 0.000 0.289 83 Q C -0.925 175.085 176.000 0.016 0.000 0.940 83 Q CA -0.308 55.500 55.803 0.008 0.000 0.785 83 Q CB 0.432 29.178 28.738 0.013 0.000 1.467 83 Q HN 0.310 nan 8.270 nan 0.000 0.401 84 D N -1.073 119.337 120.400 0.016 0.000 2.248 84 D HA 0.922 5.562 4.640 -0.000 0.000 0.246 84 D C 0.048 176.361 176.300 0.021 0.000 1.027 84 D CA 0.149 54.160 54.000 0.018 0.000 0.853 84 D CB 1.308 42.117 40.800 0.015 0.000 1.243 84 D HN 1.904 nan 8.370 nan 0.000 0.462 85 I N -1.080 119.502 120.570 0.020 0.000 2.693 85 I HA 0.998 5.168 4.170 -0.000 0.000 0.303 85 I C 0.907 177.037 176.117 0.021 0.000 1.025 85 I CA 0.190 61.503 61.300 0.022 0.000 1.086 85 I CB 0.766 38.777 38.000 0.019 0.000 1.268 85 I HN 1.305 nan 8.210 nan 0.000 0.440 86 S N 0.514 116.229 115.700 0.025 0.000 4.294 86 S HA 0.686 5.156 4.470 -0.000 0.000 0.254 86 S C 0.612 175.230 174.600 0.029 0.000 1.087 86 S CA 0.797 59.013 58.200 0.026 0.000 1.452 86 S CB 0.707 63.923 63.200 0.027 0.000 1.502 86 S HN 0.919 nan 8.310 nan 0.000 0.698 87 D N -1.569 118.851 120.400 0.033 0.000 2.017 87 D HA 0.114 4.754 4.640 -0.000 0.000 0.336 87 D C 1.492 177.815 176.300 0.039 0.000 1.104 87 D CA 1.360 55.383 54.000 0.038 0.000 0.965 87 D CB -0.147 40.675 40.800 0.036 0.000 1.864 87 D HN 0.326 nan 8.370 nan 0.000 0.538 88 S N -0.367 115.353 115.700 0.033 0.000 2.461 88 S HA 0.152 4.622 4.470 -0.000 0.000 0.228 88 S C 1.564 176.184 174.600 0.034 0.000 1.005 88 S CA 1.063 59.283 58.200 0.033 0.000 0.942 88 S CB 0.142 63.358 63.200 0.026 0.000 0.776 88 S HN 0.474 nan 8.310 nan 0.000 0.514 89 R N 1.804 122.324 120.500 0.034 0.000 2.639 89 R HA 0.471 4.811 4.340 -0.000 0.000 0.273 89 R C -2.773 173.549 176.300 0.037 0.000 1.732 89 R CA -1.537 54.584 56.100 0.034 0.000 1.586 89 R CB -0.557 29.760 30.300 0.028 0.000 1.263 89 R HN 0.231 nan 8.270 nan 0.000 0.615 90 P HA 0.102 nan 4.420 nan 0.000 0.251 90 P C -0.146 177.181 177.300 0.046 0.000 1.223 90 P CA 0.362 63.490 63.100 0.048 0.000 0.796 90 P CB 0.503 32.240 31.700 0.061 0.000 1.068 91 V N 2.095 122.036 119.914 0.044 0.000 2.370 91 V HA 0.352 4.472 4.120 -0.000 0.000 0.283 91 V C -0.201 175.914 176.094 0.036 0.000 1.023 91 V CA -0.707 61.618 62.300 0.041 0.000 0.857 91 V CB 1.640 33.488 31.823 0.041 0.000 0.985 91 V HN -0.095 nan 8.190 nan 0.000 0.443 92 L N 4.932 126.177 121.223 0.036 0.000 2.385 92 L HA 0.757 5.097 4.340 -0.000 0.000 0.273 92 L C -0.246 176.648 176.870 0.041 0.000 0.990 92 L CA 0.349 55.211 54.840 0.038 0.000 0.821 92 L CB 2.380 44.462 42.059 0.038 0.000 1.279 92 L HN 0.573 nan 8.230 nan 0.000 0.412 93 S N 3.197 118.922 115.700 0.042 0.000 2.473 93 S HA 0.989 5.459 4.470 -0.000 0.000 0.307 93 S C -0.766 173.868 174.600 0.057 0.000 1.094 93 S CA -0.172 58.056 58.200 0.047 0.000 1.070 93 S CB 1.585 64.809 63.200 0.040 0.000 1.019 93 S HN 0.994 nan 8.310 nan 0.000 0.480 94 A N 2.856 125.718 122.820 0.071 0.000 2.606 94 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 94 A C -1.538 176.111 177.584 0.109 0.000 1.082 94 A CA -0.670 51.427 52.037 0.099 0.000 0.685 94 A CB 0.968 20.048 19.000 0.134 0.000 1.284 94 A HN 0.733 nan 8.150 nan 0.000 0.408 95 I N 1.775 122.431 120.570 0.144 0.000 2.362 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 95 I C -0.808 175.452 176.117 0.238 0.000 0.994 95 I CA -0.801 60.587 61.300 0.148 0.000 1.158 95 I CB 1.435 39.503 38.000 0.113 0.000 1.315 95 I HN 0.431 nan 8.210 nan 0.000 0.451 96 L N 9.619 130.931 121.223 0.148 0.000 2.452 96 L HA 0.232 4.572 4.340 -0.000 0.000 0.267 96 L C -1.120 175.812 176.870 0.104 0.000 1.188 96 L CA -1.535 53.349 54.840 0.073 0.000 0.821 96 L CB -0.231 41.838 42.059 0.016 0.000 1.102 96 L HN 0.334 nan 8.230 nan 0.000 0.470 97 P HA -0.227 nan 4.420 nan 0.000 0.219 97 P C 1.167 178.519 177.300 0.087 0.000 1.158 97 P CA 1.723 64.874 63.100 0.085 0.000 0.895 97 P CB 0.067 31.750 31.700 -0.028 0.000 0.792 98 M N -2.634 117.003 119.600 0.062 0.000 2.568 98 M HA 0.260 4.740 4.480 -0.000 0.000 0.226 98 M C 1.196 177.559 176.300 0.106 0.000 1.148 98 M CA 0.860 56.209 55.300 0.082 0.000 1.007 98 M CB -0.827 31.816 32.600 0.073 0.000 1.651 98 M HN 0.194 nan 8.290 nan 0.000 0.488 99 G N 0.831 109.689 108.800 0.097 0.000 2.176 99 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 99 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 99 G C -0.210 174.726 174.900 0.061 0.000 0.986 99 G CA -0.192 44.961 45.100 0.088 0.000 0.643 99 G HN 0.449 nan 8.290 nan 0.000 0.522 100 E N 0.610 120.846 120.200 0.060 0.000 2.354 100 E HA 0.589 4.939 4.350 -0.000 0.000 0.269 100 E C 0.775 177.407 176.600 0.053 0.000 1.036 100 E CA -0.142 56.285 56.400 0.044 0.000 0.876 100 E CB 0.585 30.314 29.700 0.047 0.000 1.009 100 E HN 0.436 nan 8.360 nan 0.000 0.416 101 R N 2.062 122.588 120.500 0.044 0.000 2.349 101 R HA 0.526 4.866 4.340 -0.000 0.000 0.299 101 R C -0.377 175.956 176.300 0.055 0.000 1.027 101 R CA -0.575 55.556 56.100 0.052 0.000 0.958 101 R CB 0.963 31.289 30.300 0.043 0.000 1.047 101 R HN 0.521 nan 8.270 nan 0.000 0.468 102 I N 1.740 122.346 120.570 0.060 0.000 2.466 102 I HA 0.181 4.350 4.170 -0.000 0.000 0.289 102 I C -0.937 175.213 176.117 0.054 0.000 1.026 102 I CA -0.595 60.739 61.300 0.058 0.000 1.078 102 I CB 1.770 39.804 38.000 0.056 0.000 1.249 102 I HN 0.432 nan 8.210 nan 0.000 0.429 103 Q N 7.666 127.495 119.800 0.050 0.000 2.322 103 Q HA 0.561 4.901 4.340 -0.000 0.000 0.265 103 Q C -1.308 174.715 176.000 0.038 0.000 0.985 103 Q CA -0.608 55.220 55.803 0.042 0.000 0.849 103 Q CB 2.662 31.423 28.738 0.037 0.000 1.274 103 Q HN 0.611 nan 8.270 nan 0.000 0.449 104 I N 2.530 123.122 120.570 0.036 0.000 2.418 104 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 104 I C -0.625 175.512 176.117 0.033 0.000 1.008 104 I CA -0.838 60.483 61.300 0.034 0.000 1.104 104 I CB 2.064 40.084 38.000 0.034 0.000 1.264 104 I HN 0.147 nan 8.210 nan 0.000 0.438 105 V N 5.319 125.252 119.914 0.031 0.000 2.448 105 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 105 V C 0.383 176.502 176.094 0.042 0.000 1.025 105 V CA -0.615 61.707 62.300 0.038 0.000 0.859 105 V CB 1.396 33.241 31.823 0.037 0.000 0.988 105 V HN 0.824 nan 8.190 nan 0.000 0.431 106 R N 4.686 125.215 120.500 0.048 0.000 2.720 106 R HA 0.700 5.040 4.340 -0.000 0.000 0.272 106 R C -1.852 174.484 176.300 0.060 0.000 0.991 106 R CA -1.846 54.279 56.100 0.043 0.000 1.010 106 R CB -0.313 30.008 30.300 0.035 0.000 1.141 106 R HN 0.561 nan 8.270 nan 0.000 0.494 107 P HA -0.278 nan 4.420 nan 0.000 0.228 107 P C -1.387 175.973 177.300 0.100 0.000 1.153 107 P CA 2.180 65.311 63.100 0.051 0.000 0.897 107 P CB -0.495 31.200 31.700 -0.008 0.000 0.782 108 P HA -0.042 nan 4.420 nan 0.000 0.215 108 P C 1.357 178.747 177.300 0.150 0.000 1.157 108 P CA 1.841 65.001 63.100 0.100 0.000 0.856 108 P CB -0.468 31.280 31.700 0.079 0.000 0.786 109 A N -0.828 122.081 122.820 0.148 0.000 2.123 109 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 109 A C 1.472 179.184 177.584 0.213 0.000 1.152 109 A CA 0.850 52.993 52.037 0.176 0.000 0.728 109 A CB -1.129 17.945 19.000 0.122 0.000 0.814 109 A HN 0.471 nan 8.150 nan 0.000 0.464 110 C N -2.394 117.038 119.300 0.220 0.000 2.848 110 C HA 0.682 5.142 4.460 -0.000 0.000 0.317 110 C C 0.179 175.387 174.990 0.362 0.000 1.260 110 C CA -1.304 57.864 59.018 0.251 0.000 1.656 110 C CB 0.774 28.590 27.740 0.125 0.000 2.174 110 C HN 0.527 nan 8.230 nan 0.000 0.479 111 E N 0.877 121.346 120.200 0.447 0.000 2.708 111 E HA -0.115 4.235 4.350 -0.000 0.000 0.260 111 E C -0.093 176.657 176.600 0.251 0.000 0.937 111 E CA 0.633 57.311 56.400 0.463 0.000 0.953 111 E CB 0.241 30.228 29.700 0.478 0.000 0.915 111 E HN 0.851 nan 8.360 nan 0.000 0.487 112 H N 2.815 121.947 119.070 0.104 0.000 2.972 112 H HA 0.088 4.644 4.556 -0.000 0.000 0.343 112 H C 1.149 176.516 175.328 0.066 0.000 1.054 112 H CA 1.757 57.836 56.048 0.053 0.000 1.412 112 H CB 0.540 30.302 29.762 -0.001 0.000 1.385 112 H HN 0.748 nan 8.280 nan 0.000 0.600 113 G N 2.230 110.687 108.800 -0.572 0.000 2.162 113 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 113 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 113 G C 0.447 175.291 174.900 -0.094 0.000 0.976 113 G CA 0.721 45.644 45.100 -0.296 0.000 0.655 113 G HN 1.086 nan 8.290 nan 0.000 0.533 114 T N -1.930 112.593 114.554 -0.052 0.000 2.916 114 T HA 0.969 5.319 4.350 -0.000 0.000 0.292 114 T C -0.103 174.599 174.700 0.003 0.000 1.055 114 T CA 0.135 62.236 62.100 0.001 0.000 1.009 114 T CB 1.627 70.518 68.868 0.039 0.000 1.118 114 T HN 1.926 nan 8.240 nan 0.000 0.497 115 I N 1.356 121.933 120.570 0.012 0.000 2.503 115 I HA 0.770 4.940 4.170 -0.000 0.000 0.282 115 I C 0.424 176.552 176.117 0.018 0.000 1.059 115 I CA -1.096 60.216 61.300 0.019 0.000 1.081 115 I CB 0.641 38.654 38.000 0.023 0.000 1.210 115 I HN 0.782 nan 8.210 nan 0.000 0.450 116 S N 4.237 119.946 115.700 0.015 0.000 2.488 116 S HA 0.659 5.129 4.470 -0.000 0.000 0.278 116 S C -0.377 174.230 174.600 0.013 0.000 1.259 116 S CA -0.151 58.050 58.200 0.001 0.000 1.061 116 S CB 0.219 63.412 63.200 -0.011 0.000 0.910 116 S HN 1.148 nan 8.310 nan 0.000 0.491 117 V N 5.342 125.265 119.914 0.015 0.000 2.540 117 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 117 V C -0.139 175.976 176.094 0.036 0.000 1.035 117 V CA -0.668 61.650 62.300 0.031 0.000 0.873 117 V CB 2.194 34.041 31.823 0.041 0.000 0.992 117 V HN 0.930 nan 8.190 nan 0.000 0.428 118 T N 6.032 120.614 114.554 0.047 0.000 2.847 118 T HA 0.627 4.977 4.350 -0.000 0.000 0.291 118 T C -0.480 174.265 174.700 0.076 0.000 0.998 118 T CA -0.136 62.006 62.100 0.070 0.000 0.967 118 T CB 0.881 69.788 68.868 0.066 0.000 0.954 118 T HN 0.399 nan 8.240 nan 0.000 0.441 119 I N 3.019 123.643 120.570 0.089 0.000 2.355 119 I HA 0.474 4.644 4.170 -0.000 0.000 0.288 119 I C 0.331 176.497 176.117 0.080 0.000 0.999 119 I CA -0.755 60.592 61.300 0.079 0.000 1.163 119 I CB 1.413 39.459 38.000 0.076 0.000 1.316 119 I HN 0.274 nan 8.210 nan 0.000 0.454 120 R N 6.683 127.219 120.500 0.061 0.000 2.246 120 R HA 0.361 4.701 4.340 -0.000 0.000 0.332 120 R C -0.589 175.716 176.300 0.008 0.000 0.974 120 R CA -0.637 55.487 56.100 0.041 0.000 0.837 120 R CB 0.822 31.147 30.300 0.041 0.000 1.145 120 R HN 0.504 nan 8.270 nan 0.000 0.467 121 K N 5.137 125.530 120.400 -0.011 0.000 2.326 121 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 121 K C -2.009 174.500 176.600 -0.152 0.000 1.018 121 K CA -1.490 54.768 56.287 -0.049 0.000 0.962 121 K CB 0.577 33.056 32.500 -0.034 0.000 0.953 121 K HN 0.483 nan 8.250 nan 0.000 0.475 122 P HA -0.050 nan 4.420 nan 0.000 0.269 122 P C -0.571 176.259 177.300 -0.783 0.000 1.209 122 P CA -0.152 62.699 63.100 -0.416 0.000 0.776 122 P CB 0.837 32.315 31.700 -0.369 0.000 0.876 123 S N 1.448 116.814 115.700 -0.557 0.000 2.475 123 S HA 0.362 4.832 4.470 -0.000 0.000 0.281 123 S C 0.222 174.561 174.600 -0.435 0.000 1.198 123 S CA -0.601 57.333 58.200 -0.443 0.000 1.063 123 S CB -0.571 62.517 63.200 -0.185 0.000 0.972 123 S HN 0.326 nan 8.310 nan 0.000 0.486 124 F N 1.623 121.570 119.950 -0.005 0.000 2.727 124 F HA 0.164 4.691 4.527 -0.000 0.000 0.302 124 F C 1.418 177.204 175.800 -0.023 0.000 1.107 124 F CA -0.616 57.378 58.000 -0.011 0.000 1.277 124 F CB 0.008 39.001 39.000 -0.011 0.000 1.079 124 F HN 0.385 nan 8.300 nan 0.000 0.594 125 T N 4.343 118.962 114.554 0.108 0.000 2.849 125 T HA -0.022 4.328 4.350 -0.000 0.000 0.289 125 T C 0.217 174.918 174.700 0.003 0.000 1.010 125 T CA 0.051 62.169 62.100 0.030 0.000 1.161 125 T CB -0.148 68.705 68.868 -0.025 0.000 0.989 125 T HN 0.275 nan 8.240 nan 0.000 0.523 126 R N 2.855 123.340 120.500 -0.026 0.000 2.451 126 R HA 0.596 4.936 4.340 -0.000 0.000 0.307 126 R C -0.847 175.384 176.300 -0.115 0.000 0.965 126 R CA -1.007 55.065 56.100 -0.046 0.000 0.865 126 R CB 1.789 32.083 30.300 -0.010 0.000 1.174 126 R HN 0.526 nan 8.270 nan 0.000 0.455 127 R N 1.289 121.678 120.500 -0.184 0.000 2.750 127 R HA 0.350 4.690 4.340 -0.000 0.000 0.281 127 R C -0.116 176.087 176.300 -0.163 0.000 0.972 127 R CA -0.892 55.032 56.100 -0.293 0.000 0.912 127 R CB 2.382 32.243 30.300 -0.731 0.000 1.187 127 R HN 0.811 nan 8.270 nan 0.000 0.464 128 T N -1.290 113.206 114.554 -0.095 0.000 2.788 128 T HA 0.231 4.581 4.350 -0.000 0.000 0.280 128 T C 1.579 176.350 174.700 0.119 0.000 0.984 128 T CA -0.771 61.340 62.100 0.019 0.000 0.972 128 T CB 0.658 69.540 68.868 0.024 0.000 1.039 128 T HN 0.450 nan 8.240 nan 0.000 0.530 129 L N -0.082 121.266 121.223 0.209 0.000 2.131 129 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 129 L C 2.906 179.969 176.870 0.322 0.000 1.092 129 L CA 1.397 56.445 54.840 0.347 0.000 0.759 129 L CB -0.605 41.604 42.059 0.250 0.000 0.903 129 L HN 0.731 nan 8.230 nan 0.000 0.435 130 E N 0.141 120.446 120.200 0.175 0.000 2.077 130 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 130 E C 1.826 178.498 176.600 0.119 0.000 0.989 130 E CA 1.282 57.765 56.400 0.138 0.000 0.800 130 E CB -0.099 29.646 29.700 0.074 0.000 0.746 130 E HN 0.408 nan 8.360 nan 0.000 0.452 131 D N -0.440 119.986 120.400 0.043 0.000 2.117 131 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 131 D C 1.863 178.138 176.300 -0.040 0.000 0.987 131 D CA 1.075 55.048 54.000 -0.045 0.000 0.829 131 D CB -0.465 40.238 40.800 -0.161 0.000 0.961 131 D HN 0.321 nan 8.370 nan 0.000 0.460 132 Y N 1.572 121.845 120.300 -0.045 0.000 2.165 132 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 132 Y C 2.669 178.590 175.900 0.035 0.000 1.155 132 Y CA 1.161 59.165 58.100 -0.159 0.000 1.164 132 Y CB -0.189 38.068 38.460 -0.339 0.000 0.978 132 Y HN -0.056 nan 8.280 nan 0.000 0.513 133 A N -0.132 122.949 122.820 0.434 0.000 1.883 133 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 133 A C 2.045 179.779 177.584 0.251 0.000 1.186 133 A CA 1.804 54.119 52.037 0.463 0.000 0.624 133 A CB -0.607 18.633 19.000 0.399 0.000 0.822 133 A HN 0.384 nan 8.150 nan 0.000 0.444 134 Q N -0.609 119.289 119.800 0.163 0.000 2.291 134 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 134 Q C 1.629 177.684 176.000 0.092 0.000 0.970 134 Q CA 0.894 56.758 55.803 0.102 0.000 0.876 134 Q CB -0.272 28.504 28.738 0.062 0.000 0.935 134 Q HN 0.641 nan 8.270 nan 0.000 0.455 135 Q N -0.562 119.300 119.800 0.103 0.000 2.444 135 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 135 Q C 0.637 176.734 176.000 0.161 0.000 0.948 135 Q CA 0.691 56.558 55.803 0.107 0.000 0.946 135 Q CB 0.221 29.009 28.738 0.084 0.000 1.027 135 Q HN 0.529 nan 8.270 nan 0.000 0.513 136 G N 0.871 109.770 108.800 0.166 0.000 2.198 136 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.257 136 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.257 136 G C 0.328 175.324 174.900 0.160 0.000 1.042 136 G CA 0.327 45.517 45.100 0.151 0.000 0.791 136 G HN 0.430 nan 8.290 nan 0.000 0.502 137 F N -0.212 119.678 119.950 -0.100 0.000 2.407 137 F HA 0.345 4.872 4.527 -0.000 0.000 0.299 137 F C 1.755 177.251 175.800 -0.507 0.000 1.097 137 F CA 0.911 58.708 58.000 -0.338 0.000 1.422 137 F CB 0.029 38.697 39.000 -0.552 0.000 1.067 137 F HN 0.236 nan 8.300 nan 0.000 0.539 138 F N -0.945 119.049 119.950 0.074 0.000 2.639 138 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 138 F C 1.614 177.348 175.800 -0.109 0.000 1.097 138 F CA -0.135 57.843 58.000 -0.038 0.000 1.294 138 F CB -0.191 38.825 39.000 0.026 0.000 1.027 138 F HN -0.292 nan 8.300 nan 0.000 0.550 139 K N -0.408 119.928 120.400 -0.108 0.000 2.400 139 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 139 K C 0.553 176.826 176.600 -0.545 0.000 1.033 139 K CA 0.548 56.621 56.287 -0.357 0.000 1.021 139 K CB 0.135 32.305 32.500 -0.551 0.000 0.808 139 K HN 0.364 nan 8.250 nan 0.000 0.505 140 H N -0.384 118.659 119.070 -0.045 0.000 2.567 140 H HA 0.143 4.699 4.556 -0.000 0.000 0.267 140 H C -0.476 174.811 175.328 -0.068 0.000 1.148 140 H CA -0.277 55.735 56.048 -0.060 0.000 1.031 140 H CB 0.405 30.115 29.762 -0.086 0.000 1.691 140 H HN -0.174 nan 8.280 nan 0.000 0.588 141 V N 2.213 122.131 119.914 0.006 0.000 2.446 141 V HA 0.132 4.252 4.120 -0.000 0.000 0.276 141 V C 1.223 177.318 176.094 0.001 0.000 1.030 141 V CA -0.075 62.223 62.300 -0.003 0.000 1.033 141 V CB -0.116 31.709 31.823 0.004 0.000 0.993 141 V HN 0.530 nan 8.190 nan 0.000 0.477 142 R N 6.094 126.593 120.500 -0.002 0.000 2.404 142 R HA 0.276 4.616 4.340 -0.000 0.000 0.315 142 R C -1.239 175.058 176.300 -0.006 0.000 1.032 142 R CA -0.665 55.434 56.100 -0.002 0.000 0.992 142 R CB -1.296 29.001 30.300 -0.006 0.000 0.959 142 R HN 0.782 nan 8.270 nan 0.000 0.428 143 P HA -0.054 nan 4.420 nan 0.000 0.211 143 P C 1.287 178.583 177.300 -0.008 0.000 1.179 143 P CA 3.004 66.100 63.100 -0.007 0.000 0.910 143 P CB 0.286 31.982 31.700 -0.007 0.000 0.785 144 M N -4.872 114.724 119.600 -0.008 0.000 1.552 144 M HA 0.386 4.866 4.480 -0.000 0.000 0.256 144 M C 1.080 177.374 176.300 -0.010 0.000 0.881 144 M CA 0.513 55.808 55.300 -0.009 0.000 0.967 144 M CB -1.124 31.471 32.600 -0.008 0.000 1.941 144 M HN 0.081 nan 8.290 nan 0.000 0.737 145 S N 2.286 117.980 115.700 -0.010 0.000 2.631 145 S HA 0.421 4.891 4.470 -0.000 0.000 0.311 145 S C 1.190 175.782 174.600 -0.014 0.000 1.254 145 S CA 1.176 59.370 58.200 -0.011 0.000 1.039 145 S CB -0.369 62.825 63.200 -0.010 0.000 0.753 145 S HN 2.092 nan 8.310 nan 0.000 0.494 146 K N 2.001 122.391 120.400 -0.017 0.000 2.589 146 K HA 0.387 4.707 4.320 -0.000 0.000 0.192 146 K C 0.953 177.540 176.600 -0.023 0.000 1.029 146 K CA 0.767 57.041 56.287 -0.022 0.000 1.031 146 K CB -0.729 31.756 32.500 -0.025 0.000 0.821 146 K HN 0.784 nan 8.250 nan 0.000 0.502 147 S N 0.589 116.279 115.700 -0.017 0.000 2.549 147 S HA 0.468 4.938 4.470 -0.000 0.000 0.279 147 S C 0.284 174.877 174.600 -0.013 0.000 1.321 147 S CA -0.619 57.573 58.200 -0.014 0.000 1.054 147 S CB -0.146 63.048 63.200 -0.009 0.000 0.899 147 S HN 0.406 nan 8.310 nan 0.000 0.497 148 L N 3.725 124.941 121.223 -0.012 0.000 2.456 148 L HA 0.376 4.716 4.340 -0.000 0.000 0.257 148 L C 1.260 178.131 176.870 0.002 0.000 1.162 148 L CA -0.985 53.851 54.840 -0.006 0.000 0.808 148 L CB 0.215 42.272 42.059 -0.003 0.000 1.136 148 L HN 0.672 nan 8.230 nan 0.000 0.466 149 T N -2.460 112.097 114.554 0.006 0.000 2.813 149 T HA 0.154 4.504 4.350 -0.000 0.000 0.297 149 T C -1.899 172.808 174.700 0.011 0.000 1.036 149 T CA -1.395 60.709 62.100 0.007 0.000 1.044 149 T CB 0.889 69.760 68.868 0.005 0.000 0.993 149 T HN 0.377 nan 8.240 nan 0.000 0.535 150 P HA -0.013 nan 4.420 nan 0.000 0.215 150 P C 1.807 179.111 177.300 0.006 0.000 1.153 150 P CA 1.864 64.966 63.100 0.005 0.000 0.853 150 P CB -0.434 31.265 31.700 -0.001 0.000 0.788 151 F N 0.400 120.351 119.950 0.002 0.000 2.161 151 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 151 F C 2.417 178.230 175.800 0.022 0.000 1.089 151 F CA 2.176 60.173 58.000 -0.004 0.000 1.282 151 F CB -1.692 37.300 39.000 -0.013 0.000 1.010 151 F HN 0.054 nan 8.300 nan 0.000 0.485 152 E N -1.045 119.189 120.200 0.057 0.000 2.107 152 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 152 E C 2.341 179.022 176.600 0.134 0.000 0.982 152 E CA 0.938 57.417 56.400 0.130 0.000 0.809 152 E CB -0.130 29.626 29.700 0.094 0.000 0.756 152 E HN 0.619 nan 8.360 nan 0.000 0.459 153 Q N 0.330 120.171 119.800 0.069 0.000 2.084 153 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 153 Q C 2.037 178.072 176.000 0.058 0.000 0.978 153 Q CA 1.225 57.061 55.803 0.055 0.000 0.844 153 Q CB -0.189 28.564 28.738 0.026 0.000 0.898 153 Q HN 0.407 nan 8.270 nan 0.000 0.426 154 E N 0.565 120.787 120.200 0.037 0.000 2.058 154 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 154 E C 2.161 178.779 176.600 0.030 0.000 0.997 154 E CA 0.768 57.178 56.400 0.017 0.000 0.801 154 E CB -0.033 29.660 29.700 -0.012 0.000 0.746 154 E HN 0.265 nan 8.360 nan 0.000 0.450 155 L N 0.350 121.590 121.223 0.029 0.000 2.046 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 2.616 179.648 176.870 0.269 0.000 1.077 155 L CA 0.366 55.214 54.840 0.014 0.000 0.747 155 L CB -0.353 41.545 42.059 -0.268 0.000 0.896 155 L HN 0.245 nan 8.230 nan 0.000 0.432 156 L N 0.003 121.404 121.223 0.297 0.000 2.083 156 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 156 L C 2.648 179.584 176.870 0.111 0.000 1.083 156 L CA 1.971 56.966 54.840 0.259 0.000 0.752 156 L CB -0.964 41.205 42.059 0.183 0.000 0.899 156 L HN 0.178 nan 8.230 nan 0.000 0.433 157 A N -1.080 121.786 122.820 0.076 0.000 1.898 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 157 A C 2.259 179.843 177.584 -0.000 0.000 1.181 157 A CA 1.506 53.558 52.037 0.025 0.000 0.620 157 A CB -0.648 18.363 19.000 0.017 0.000 0.819 157 A HN 0.413 nan 8.150 nan 0.000 0.442 158 L N -0.688 120.555 121.223 0.032 0.000 2.056 158 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 158 L C 2.625 179.422 176.870 -0.122 0.000 1.078 158 L CA 1.809 56.651 54.840 0.004 0.000 0.749 158 L CB -0.404 41.707 42.059 0.087 0.000 0.901 158 L HN 0.423 nan 8.230 nan 0.000 0.433 159 K N 0.470 120.798 120.400 -0.120 0.000 2.026 159 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 159 K C 1.967 178.372 176.600 -0.325 0.000 1.048 159 K CA 1.575 57.610 56.287 -0.420 0.000 0.929 159 K CB 0.031 32.310 32.500 -0.369 0.000 0.713 159 K HN 0.317 nan 8.250 nan 0.000 0.439 160 E N -0.292 119.820 120.200 -0.147 0.000 2.153 160 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 160 E C 1.782 178.320 176.600 -0.104 0.000 0.988 160 E CA 0.934 57.278 56.400 -0.094 0.000 0.811 160 E CB -0.033 29.641 29.700 -0.043 0.000 0.746 160 E HN 0.393 nan 8.360 nan 0.000 0.466 161 A N 0.202 122.949 122.820 -0.121 0.000 2.066 161 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 161 A C 1.886 179.380 177.584 -0.149 0.000 1.157 161 A CA 1.137 53.111 52.037 -0.105 0.000 0.670 161 A CB -0.363 18.588 19.000 -0.080 0.000 0.804 161 A HN 0.366 nan 8.150 nan 0.000 0.453 162 G N -0.679 107.936 108.800 -0.308 0.000 2.132 162 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 162 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 162 G C -0.038 174.603 174.900 -0.432 0.000 0.989 162 G CA 0.381 45.224 45.100 -0.428 0.000 0.676 162 G HN 0.556 nan 8.290 nan 0.000 0.522 163 D N -0.011 120.172 120.400 -0.361 0.000 2.563 163 D HA 0.428 5.068 4.640 -0.000 0.000 0.222 163 D C 1.229 177.442 176.300 -0.145 0.000 1.145 163 D CA -0.742 53.162 54.000 -0.160 0.000 1.001 163 D CB -0.339 40.418 40.800 -0.072 0.000 1.049 163 D HN 0.402 nan 8.370 nan 0.000 0.515 164 Y N 1.353 121.684 120.300 0.052 0.000 2.314 164 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 164 Y C 2.391 178.372 175.900 0.135 0.000 1.129 164 Y CA 0.567 58.715 58.100 0.079 0.000 1.201 164 Y CB -0.168 38.307 38.460 0.025 0.000 0.999 164 Y HN 0.334 nan 8.280 nan 0.000 0.541 165 M N -0.592 119.137 119.600 0.214 0.000 2.067 165 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 165 M C 2.195 178.561 176.300 0.110 0.000 1.069 165 M CA 1.935 57.321 55.300 0.144 0.000 1.117 165 M CB -0.157 32.502 32.600 0.098 0.000 1.334 165 M HN 0.128 nan 8.290 nan 0.000 0.407 166 S N 0.322 116.072 115.700 0.082 0.000 2.382 166 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 166 S C 1.506 176.130 174.600 0.040 0.000 1.027 166 S CA 1.482 59.706 58.200 0.041 0.000 0.991 166 S CB -0.638 62.573 63.200 0.019 0.000 0.823 166 S HN 0.593 nan 8.310 nan 0.000 0.469 167 F N 2.291 122.208 119.950 -0.055 0.000 2.095 167 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 167 F C 1.820 177.584 175.800 -0.060 0.000 1.104 167 F CA 1.418 59.368 58.000 -0.082 0.000 1.232 167 F CB -0.344 38.605 39.000 -0.084 0.000 0.987 167 F HN 0.099 nan 8.300 nan 0.000 0.475 168 L N -0.042 121.264 121.223 0.138 0.000 2.056 168 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 168 L C 2.713 179.541 176.870 -0.071 0.000 1.078 168 L CA 1.630 56.496 54.840 0.043 0.000 0.749 168 L CB -0.745 41.406 42.059 0.154 0.000 0.901 168 L HN 0.128 nan 8.230 nan 0.000 0.433 169 R N 0.036 120.511 120.500 -0.042 0.000 2.083 169 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 169 R C 2.532 178.763 176.300 -0.115 0.000 1.137 169 R CA 1.319 57.383 56.100 -0.059 0.000 0.951 169 R CB -0.049 30.232 30.300 -0.033 0.000 0.851 169 R HN 0.167 nan 8.270 nan 0.000 0.434 170 R N 0.298 120.699 120.500 -0.165 0.000 2.092 170 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 170 R C 2.220 178.358 176.300 -0.271 0.000 1.119 170 R CA 1.337 57.316 56.100 -0.202 0.000 0.970 170 R CB -0.869 29.307 30.300 -0.206 0.000 0.864 170 R HN 0.381 nan 8.270 nan 0.000 0.440 171 A N 0.705 123.272 122.820 -0.421 0.000 1.908 171 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 171 A C 2.467 179.932 177.584 -0.197 0.000 1.181 171 A CA 1.864 53.651 52.037 -0.416 0.000 0.627 171 A CB -0.642 18.024 19.000 -0.557 0.000 0.818 171 A HN 0.115 nan 8.150 nan 0.000 0.445 172 V N -0.290 119.539 119.914 -0.142 0.000 2.358 172 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 172 V C 2.603 178.654 176.094 -0.072 0.000 1.047 172 V CA 2.224 64.478 62.300 -0.077 0.000 1.035 172 V CB -0.906 30.887 31.823 -0.051 0.000 0.658 172 V HN 0.645 nan 8.190 nan 0.000 0.452 173 Q N -0.669 119.077 119.800 -0.090 0.000 2.119 173 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 173 Q C 1.653 177.611 176.000 -0.070 0.000 0.972 173 Q CA 1.001 56.758 55.803 -0.077 0.000 0.847 173 Q CB -0.089 28.599 28.738 -0.083 0.000 0.903 173 Q HN 0.380 nan 8.270 nan 0.000 0.433 174 L N 0.998 122.167 121.223 -0.090 0.000 2.627 174 L HA 0.046 4.386 4.340 -0.000 0.000 0.232 174 L C -0.054 176.787 176.870 -0.049 0.000 1.150 174 L CA 0.891 55.687 54.840 -0.073 0.000 0.917 174 L CB -0.943 41.058 42.059 -0.098 0.000 1.104 174 L HN 0.239 nan 8.230 nan 0.000 0.445 175 E N -0.556 119.618 120.200 -0.043 0.000 2.440 175 E HA -0.234 4.116 4.350 -0.000 0.000 0.246 175 E C -0.035 176.566 176.600 0.002 0.000 1.165 175 E CA 0.091 56.480 56.400 -0.017 0.000 0.726 175 E CB -0.696 29.000 29.700 -0.006 0.000 1.271 175 E HN 0.329 nan 8.360 nan 0.000 0.397 176 R N 0.104 120.600 120.500 -0.006 0.000 2.590 176 R HA 0.177 4.517 4.340 -0.000 0.000 0.274 176 R C 0.252 176.597 176.300 0.075 0.000 1.061 176 R CA -0.246 55.881 56.100 0.044 0.000 1.081 176 R CB 0.433 30.742 30.300 0.015 0.000 0.984 176 R HN -0.049 nan 8.270 nan 0.000 0.448 177 V N 5.339 125.329 119.914 0.126 0.000 2.470 177 V HA 0.165 4.285 4.120 -0.000 0.000 0.276 177 V C 0.825 177.036 176.094 0.196 0.000 1.040 177 V CA 0.143 62.536 62.300 0.155 0.000 1.008 177 V CB 0.262 32.187 31.823 0.170 0.000 0.990 177 V HN 0.488 nan 8.190 nan 0.000 0.477 178 I N 5.463 126.130 120.570 0.163 0.000 2.406 178 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 178 I C -0.531 175.649 176.117 0.105 0.000 0.999 178 I CA -0.702 60.687 61.300 0.148 0.000 1.124 178 I CB 2.081 40.142 38.000 0.102 0.000 1.289 178 I HN 0.256 nan 8.210 nan 0.000 0.441 179 V N 7.017 126.977 119.914 0.076 0.000 2.370 179 V HA 0.293 4.413 4.120 -0.000 0.000 0.283 179 V C 0.054 176.137 176.094 -0.018 0.000 1.023 179 V CA -0.750 61.532 62.300 -0.029 0.000 0.857 179 V CB 1.804 33.545 31.823 -0.136 0.000 0.985 179 V HN 0.387 nan 8.190 nan 0.000 0.443 180 V N 5.048 124.934 119.914 -0.046 0.000 2.389 180 V HA 0.655 4.775 4.120 -0.000 0.000 0.264 180 V C 0.640 176.687 176.094 -0.078 0.000 1.049 180 V CA -0.110 62.164 62.300 -0.042 0.000 0.932 180 V CB 0.934 32.726 31.823 -0.051 0.000 1.011 180 V HN 0.979 nan 8.190 nan 0.000 0.475 181 A N 4.045 126.845 122.820 -0.034 0.000 2.311 181 A HA 1.039 5.359 4.320 -0.000 0.000 0.334 181 A C 0.273 177.840 177.584 -0.029 0.000 1.139 181 A CA -0.053 51.983 52.037 -0.001 0.000 0.830 181 A CB 1.796 20.853 19.000 0.095 0.000 1.234 181 A HN 1.381 nan 8.150 nan 0.000 0.483 182 G N -0.037 108.758 108.800 -0.008 0.000 2.404 182 G HA2 0.465 4.425 3.960 -0.000 0.000 0.298 182 G HA3 0.465 4.425 3.960 -0.000 0.000 0.298 182 G C -1.226 173.680 174.900 0.011 0.000 1.577 182 G CA -0.888 44.124 45.100 -0.146 0.000 0.847 182 G HN 0.831 nan 8.290 nan 0.000 0.598 183 E N 0.694 120.889 120.200 -0.009 0.000 2.436 183 E HA 0.296 4.646 4.350 -0.000 0.000 0.262 183 E C 0.482 177.116 176.600 0.058 0.000 1.063 183 E CA 0.174 56.587 56.400 0.021 0.000 0.944 183 E CB 0.299 29.958 29.700 -0.069 0.000 0.950 183 E HN 0.500 nan 8.360 nan 0.000 0.444 184 T N 0.852 115.465 114.554 0.098 0.000 2.905 184 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 184 T C 1.049 175.774 174.700 0.041 0.000 1.024 184 T CA 0.077 62.241 62.100 0.107 0.000 1.151 184 T CB 0.258 69.101 68.868 -0.042 0.000 0.987 184 T HN 0.850 nan 8.240 nan 0.000 0.535 185 G N 1.903 110.734 108.800 0.052 0.000 2.289 185 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 185 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 185 G C 0.604 175.496 174.900 -0.013 0.000 1.089 185 G CA 0.180 45.288 45.100 0.013 0.000 0.939 185 G HN 0.779 nan 8.290 nan 0.000 0.499 186 S N -1.196 114.486 115.700 -0.029 0.000 2.520 186 S HA 0.453 4.923 4.470 -0.000 0.000 0.219 186 S C 1.941 176.502 174.600 -0.065 0.000 1.028 186 S CA 1.421 59.579 58.200 -0.070 0.000 0.921 186 S CB 0.008 63.135 63.200 -0.122 0.000 0.844 186 S HN 2.341 nan 8.310 nan 0.000 0.495 187 G N 1.817 110.588 108.800 -0.048 0.000 2.140 187 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.211 187 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.211 187 G C 0.646 175.512 174.900 -0.056 0.000 1.013 187 G CA 0.446 45.521 45.100 -0.041 0.000 0.705 187 G HN 0.436 nan 8.290 nan 0.000 0.508 188 K N -0.444 119.909 120.400 -0.079 0.000 2.009 188 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 188 K C 2.664 179.218 176.600 -0.076 0.000 1.049 188 K CA 1.990 58.219 56.287 -0.095 0.000 0.929 188 K CB -0.331 32.082 32.500 -0.144 0.000 0.714 188 K HN 0.378 nan 8.250 nan 0.000 0.440 189 T N 0.813 115.323 114.554 -0.074 0.000 2.699 189 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 189 T C 1.931 176.607 174.700 -0.041 0.000 1.036 189 T CA 1.982 64.044 62.100 -0.063 0.000 1.147 189 T CB -0.502 68.330 68.868 -0.060 0.000 0.862 189 T HN 0.319 nan 8.240 nan 0.000 0.446 190 T N 2.301 116.839 114.554 -0.028 0.000 2.708 190 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 190 T C 1.885 176.583 174.700 -0.004 0.000 1.037 190 T CA 0.784 62.879 62.100 -0.008 0.000 1.146 190 T CB -0.494 68.373 68.868 -0.002 0.000 0.865 190 T HN 0.103 nan 8.240 nan 0.000 0.435 191 L N 1.087 122.302 121.223 -0.014 0.000 2.046 191 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 191 L C 2.435 179.303 176.870 -0.003 0.000 1.077 191 L CA 1.723 56.560 54.840 -0.005 0.000 0.747 191 L CB -0.780 41.270 42.059 -0.015 0.000 0.896 191 L HN 0.267 nan 8.230 nan 0.000 0.432 192 M N -0.922 118.666 119.600 -0.019 0.000 2.106 192 M HA -0.289 4.191 4.480 -0.000 0.000 0.259 192 M C 2.158 178.452 176.300 -0.011 0.000 1.068 192 M CA 1.926 57.214 55.300 -0.021 0.000 1.100 192 M CB -0.190 32.384 32.600 -0.044 0.000 1.351 192 M HN 0.171 nan 8.290 nan 0.000 0.404 193 K N 0.037 120.432 120.400 -0.008 0.000 2.097 193 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 193 K C 2.025 178.645 176.600 0.035 0.000 1.049 193 K CA 1.343 57.636 56.287 0.010 0.000 0.933 193 K CB -0.297 32.212 32.500 0.015 0.000 0.717 193 K HN 0.497 nan 8.250 nan 0.000 0.442 194 A N 1.506 124.345 122.820 0.032 0.000 1.902 194 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 194 A C 2.114 179.725 177.584 0.045 0.000 1.181 194 A CA 1.173 53.236 52.037 0.043 0.000 0.623 194 A CB -0.564 18.457 19.000 0.036 0.000 0.818 194 A HN 0.152 nan 8.150 nan 0.000 0.443 195 L N -1.486 119.756 121.223 0.032 0.000 2.093 195 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 195 L C 2.747 179.633 176.870 0.026 0.000 1.085 195 L CA 1.309 56.164 54.840 0.026 0.000 0.755 195 L CB -0.426 41.644 42.059 0.019 0.000 0.904 195 L HN 0.394 nan 8.230 nan 0.000 0.435 196 M N -1.057 118.559 119.600 0.027 0.000 2.296 196 M HA -0.170 4.310 4.480 -0.000 0.000 0.265 196 M C 2.056 178.430 176.300 0.123 0.000 1.064 196 M CA 1.279 56.590 55.300 0.020 0.000 1.109 196 M CB -0.103 32.488 32.600 -0.014 0.000 1.396 196 M HN 0.182 nan 8.290 nan 0.000 0.430 197 Q N 0.218 120.113 119.800 0.158 0.000 2.436 197 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 197 Q C 1.290 177.396 176.000 0.177 0.000 0.965 197 Q CA 0.888 56.844 55.803 0.256 0.000 0.910 197 Q CB -0.102 28.748 28.738 0.188 0.000 0.980 197 Q HN 0.514 nan 8.270 nan 0.000 0.491 198 E N 0.090 120.339 120.200 0.082 0.000 2.447 198 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 198 E C 0.495 177.080 176.600 -0.026 0.000 1.028 198 E CA -0.105 56.295 56.400 -0.000 0.000 0.876 198 E CB 0.405 30.098 29.700 -0.011 0.000 0.885 198 E HN 0.365 nan 8.360 nan 0.000 0.500 199 I N 3.602 124.197 120.570 0.041 0.000 2.598 199 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 199 I C -2.119 174.047 176.117 0.082 0.000 1.140 199 I CA -1.747 59.581 61.300 0.045 0.000 1.420 199 I CB 0.136 38.129 38.000 -0.012 0.000 1.387 199 I HN -0.301 nan 8.210 nan 0.000 0.553 200 P HA -0.047 nan 4.420 nan 0.000 0.264 200 P C 0.262 177.615 177.300 0.088 0.000 1.183 200 P CA 0.415 63.439 63.100 -0.127 0.000 0.763 200 P CB 0.238 31.906 31.700 -0.055 0.000 0.807 201 F N 1.259 121.230 119.950 0.034 0.000 2.546 201 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 201 F C 1.711 177.535 175.800 0.040 0.000 1.120 201 F CA 0.269 58.208 58.000 -0.101 0.000 1.456 201 F CB -0.249 38.616 39.000 -0.226 0.000 1.088 201 F HN 0.330 nan 8.300 nan 0.000 0.572 202 D N -0.711 119.824 120.400 0.225 0.000 2.340 202 D HA -0.021 4.619 4.640 -0.000 0.000 0.217 202 D C 0.229 176.642 176.300 0.188 0.000 1.081 202 D CA 0.038 54.156 54.000 0.196 0.000 0.842 202 D CB -0.406 40.504 40.800 0.184 0.000 0.934 202 D HN 0.254 nan 8.370 nan 0.000 0.511 203 Q N 0.589 120.486 119.800 0.162 0.000 2.235 203 Q HA 0.292 4.632 4.340 -0.000 0.000 0.250 203 Q C -0.164 175.785 176.000 -0.086 0.000 0.909 203 Q CA -0.712 55.151 55.803 0.100 0.000 0.910 203 Q CB 2.144 30.934 28.738 0.087 0.000 1.223 203 Q HN 0.057 nan 8.270 nan 0.000 0.432 204 R N 2.675 123.029 120.500 -0.243 0.000 2.298 204 R HA 0.320 4.660 4.340 -0.000 0.000 0.310 204 R C -1.141 175.000 176.300 -0.264 0.000 1.068 204 R CA -0.041 55.774 56.100 -0.474 0.000 0.957 204 R CB 0.246 30.031 30.300 -0.857 0.000 1.003 204 R HN 0.511 nan 8.270 nan 0.000 0.454 205 L N 6.208 127.276 121.223 -0.257 0.000 2.365 205 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 205 L C -0.423 176.336 176.870 -0.185 0.000 1.000 205 L CA -0.965 53.754 54.840 -0.202 0.000 0.819 205 L CB 2.067 43.984 42.059 -0.235 0.000 1.284 205 L HN 0.591 nan 8.230 nan 0.000 0.418 206 I N 1.750 122.224 120.570 -0.160 0.000 2.447 206 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 206 I C -0.027 176.020 176.117 -0.116 0.000 1.023 206 I CA -0.410 60.803 61.300 -0.145 0.000 1.083 206 I CB 2.394 40.309 38.000 -0.141 0.000 1.245 206 I HN 0.617 nan 8.210 nan 0.000 0.434 207 T N 4.413 118.903 114.554 -0.106 0.000 2.837 207 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 207 T C -0.457 174.167 174.700 -0.125 0.000 0.984 207 T CA -0.573 61.475 62.100 -0.086 0.000 1.049 207 T CB 1.513 70.364 68.868 -0.029 0.000 0.947 207 T HN 0.332 nan 8.240 nan 0.000 0.472 208 I N 3.218 123.739 120.570 -0.083 0.000 2.410 208 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 208 I C 0.094 176.224 176.117 0.023 0.000 1.009 208 I CA -0.576 60.704 61.300 -0.034 0.000 1.111 208 I CB 1.154 39.181 38.000 0.045 0.000 1.262 208 I HN 0.879 nan 8.210 nan 0.000 0.443 209 E N 4.681 124.841 120.200 -0.068 0.000 2.454 209 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 209 E C -1.012 175.362 176.600 -0.378 0.000 1.029 209 E CA -0.677 55.674 56.400 -0.083 0.000 0.831 209 E CB 1.857 31.477 29.700 -0.135 0.000 1.405 209 E HN 0.497 nan 8.360 nan 0.000 0.463 210 D N -0.005 120.107 120.400 -0.480 0.000 2.379 210 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 210 D C 0.597 176.815 176.300 -0.137 0.000 1.006 210 D CA 0.686 54.338 54.000 -0.580 0.000 0.893 210 D CB 0.522 40.920 40.800 -0.670 0.000 1.019 210 D HN 0.395 nan 8.370 nan 0.000 0.503 211 V N 0.899 120.780 119.914 -0.054 0.000 2.638 211 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 211 V C -2.786 173.321 176.094 0.022 0.000 1.052 211 V CA -2.415 59.866 62.300 -0.032 0.000 0.885 211 V CB 2.054 33.842 31.823 -0.058 0.000 0.999 211 V HN -0.257 nan 8.190 nan 0.000 0.424 212 P HA 0.292 nan 4.420 nan 0.000 0.261 212 P C -0.069 176.995 177.300 -0.392 0.000 1.203 212 P CA 0.709 63.786 63.100 -0.037 0.000 0.767 212 P CB 0.593 32.328 31.700 0.058 0.000 0.785 213 E N 1.806 121.610 120.200 -0.661 0.000 2.661 213 E HA 0.110 4.460 4.350 -0.000 0.000 0.202 213 E C 0.349 176.424 176.600 -0.876 0.000 0.911 213 E CA -0.015 55.952 56.400 -0.722 0.000 1.581 213 E CB 0.086 29.620 29.700 -0.278 0.000 1.667 213 E HN 0.287 nan 8.360 nan 0.000 0.911 214 L N 3.135 123.978 121.223 -0.632 0.000 2.583 214 L HA 0.271 4.611 4.340 -0.000 0.000 0.239 214 L C -0.605 176.073 176.870 -0.320 0.000 1.347 214 L CA -0.335 54.287 54.840 -0.364 0.000 1.246 214 L CB -0.708 41.230 42.059 -0.202 0.000 1.496 214 L HN -0.038 nan 8.230 nan 0.000 0.413 215 F N 1.126 121.048 119.950 -0.047 0.000 2.506 215 F HA 0.190 4.717 4.527 -0.000 0.000 0.351 215 F C 0.586 176.374 175.800 -0.020 0.000 1.136 215 F CA -0.331 57.652 58.000 -0.027 0.000 1.298 215 F CB 0.374 39.356 39.000 -0.030 0.000 1.145 215 F HN 0.082 nan 8.300 nan 0.000 0.593 216 L N 4.852 126.139 121.223 0.106 0.000 2.556 216 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 216 L C -1.664 175.177 176.870 -0.048 0.000 1.331 216 L CA -1.235 53.570 54.840 -0.057 0.000 0.927 216 L CB 1.007 42.844 42.059 -0.369 0.000 1.219 216 L HN 0.421 nan 8.230 nan 0.000 0.490 217 P HA -0.096 nan 4.420 nan 0.000 0.221 217 P C 0.234 177.441 177.300 -0.156 0.000 1.150 217 P CA 1.102 64.175 63.100 -0.045 0.000 0.800 217 P CB 0.445 32.112 31.700 -0.054 0.000 0.787 218 D N -1.746 118.484 120.400 -0.283 0.000 2.395 218 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 218 D C 0.240 176.095 176.300 -0.741 0.000 1.110 218 D CA 0.219 53.800 54.000 -0.700 0.000 0.835 218 D CB -0.049 39.997 40.800 -1.256 0.000 0.965 218 D HN 0.366 nan 8.370 nan 0.000 0.505 219 H N 1.038 120.020 119.070 -0.146 0.000 2.418 219 H HA 0.159 4.715 4.556 -0.000 0.000 0.238 219 H C -1.558 173.798 175.328 0.046 0.000 1.403 219 H CA -1.376 54.651 56.048 -0.035 0.000 1.419 219 H CB 1.678 31.418 29.762 -0.036 0.000 1.463 219 H HN -0.051 nan 8.280 nan 0.000 0.515 220 P HA -0.171 nan 4.420 nan 0.000 0.216 220 P C 0.801 178.031 177.300 -0.117 0.000 1.150 220 P CA 0.986 64.143 63.100 0.094 0.000 0.843 220 P CB 0.474 32.254 31.700 0.134 0.000 0.787 221 N N 1.413 119.815 118.700 -0.497 0.000 2.663 221 N HA 0.014 4.754 4.740 -0.000 0.000 0.250 221 N C -0.456 174.735 175.510 -0.531 0.000 1.129 221 N CA -0.164 52.230 53.050 -1.093 0.000 0.995 221 N CB -0.779 36.744 38.487 -1.606 0.000 1.324 221 N HN 0.346 nan 8.380 nan 0.000 0.512 222 H N -0.170 118.628 119.070 -0.453 0.000 3.037 222 H HA 0.567 5.123 4.556 -0.000 0.000 0.355 222 H C -1.714 173.396 175.328 -0.363 0.000 1.263 222 H CA -0.860 54.956 56.048 -0.387 0.000 1.129 222 H CB 0.846 30.401 29.762 -0.346 0.000 1.861 222 H HN -0.089 nan 8.280 nan 0.000 0.546 223 V N 2.510 122.263 119.914 -0.268 0.000 2.577 223 V HA 0.192 4.312 4.120 -0.000 0.000 0.303 223 V C -0.607 175.353 176.094 -0.224 0.000 1.042 223 V CA -0.738 61.412 62.300 -0.249 0.000 0.872 223 V CB 1.572 33.293 31.823 -0.170 0.000 0.998 223 V HN 0.750 nan 8.190 nan 0.000 0.423 224 H N 5.376 124.445 119.070 -0.002 0.000 2.652 224 H HA 0.521 5.077 4.556 -0.000 0.000 0.298 224 H C -0.437 174.691 175.328 -0.333 0.000 1.076 224 H CA -0.149 55.783 56.048 -0.192 0.000 1.360 224 H CB 1.331 31.037 29.762 -0.094 0.000 1.421 224 H HN 0.428 nan 8.280 nan 0.000 0.464 225 L N 3.996 125.026 121.223 -0.323 0.000 2.334 225 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 225 L C -0.403 176.162 176.870 -0.508 0.000 1.036 225 L CA -0.550 54.141 54.840 -0.249 0.000 0.807 225 L CB 0.921 42.930 42.059 -0.083 0.000 1.231 225 L HN 0.371 nan 8.230 nan 0.000 0.438 226 F N 1.200 121.194 119.950 0.073 0.000 2.556 226 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 226 F C -0.455 175.385 175.800 0.067 0.000 1.106 226 F CA -0.785 57.216 58.000 0.002 0.000 0.911 226 F CB 1.756 40.734 39.000 -0.037 0.000 1.190 226 F HN 0.274 nan 8.300 nan 0.000 0.448 227 Y N 1.457 121.878 120.300 0.200 0.000 2.446 227 Y HA 0.820 5.370 4.550 -0.000 0.000 0.345 227 Y C -2.853 173.112 175.900 0.108 0.000 0.984 227 Y CA -3.182 54.990 58.100 0.120 0.000 1.058 227 Y CB 0.334 38.836 38.460 0.070 0.000 1.220 227 Y HN 0.299 nan 8.280 nan 0.000 0.455 240 T N 1.038 115.619 114.554 0.045 0.000 2.864 240 T HA 0.818 5.168 4.350 -0.000 0.000 0.289 240 T C 1.179 175.776 174.700 -0.171 0.000 1.082 240 T CA 0.013 62.078 62.100 -0.058 0.000 1.009 240 T CB 2.233 71.050 68.868 -0.085 0.000 1.234 240 T HN 1.137 nan 8.240 nan 0.000 0.526 241 A N 0.317 122.813 122.820 -0.542 0.000 1.978 241 A HA 0.218 4.538 4.320 -0.000 0.000 0.220 241 A C 2.499 179.982 177.584 -0.168 0.000 1.170 241 A CA 2.025 53.778 52.037 -0.474 0.000 0.636 241 A CB -1.528 17.051 19.000 -0.701 0.000 0.810 241 A HN 1.258 nan 8.150 nan 0.000 0.448 242 A N -0.172 122.572 122.820 -0.127 0.000 1.873 242 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 242 A C 2.468 180.047 177.584 -0.009 0.000 1.186 242 A CA 2.511 54.526 52.037 -0.036 0.000 0.616 242 A CB -1.422 17.569 19.000 -0.016 0.000 0.823 242 A HN 0.771 nan 8.150 nan 0.000 0.442 243 T N -2.239 112.309 114.554 -0.010 0.000 2.821 243 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 243 T C 1.635 176.343 174.700 0.015 0.000 1.046 243 T CA 1.421 63.528 62.100 0.012 0.000 1.139 243 T CB -0.357 68.524 68.868 0.021 0.000 0.871 243 T HN 0.065 nan 8.240 nan 0.000 0.454 244 L N 0.728 121.959 121.223 0.013 0.000 2.093 244 L HA 0.246 4.586 4.340 -0.000 0.000 0.208 244 L C 2.549 179.417 176.870 -0.004 0.000 1.085 244 L CA 1.032 55.882 54.840 0.018 0.000 0.755 244 L CB -1.297 40.789 42.059 0.045 0.000 0.904 244 L HN 0.314 nan 8.230 nan 0.000 0.435 245 L N -1.218 120.001 121.223 -0.006 0.000 2.046 245 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 245 L C 2.720 179.575 176.870 -0.025 0.000 1.077 245 L CA 1.106 55.937 54.840 -0.015 0.000 0.747 245 L CB -0.348 41.720 42.059 0.014 0.000 0.896 245 L HN 0.193 nan 8.230 nan 0.000 0.432 246 R N -1.100 119.398 120.500 -0.003 0.000 2.092 246 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 246 R C 2.587 178.889 176.300 0.003 0.000 1.119 246 R CA 1.371 57.475 56.100 0.006 0.000 0.970 246 R CB -0.382 29.930 30.300 0.021 0.000 0.864 246 R HN 0.219 nan 8.270 nan 0.000 0.440 247 S N 0.220 115.920 115.700 0.001 0.000 2.370 247 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 247 S C 2.040 176.629 174.600 -0.018 0.000 1.033 247 S CA 1.280 59.481 58.200 0.001 0.000 1.011 247 S CB -0.249 62.955 63.200 0.007 0.000 0.852 247 S HN 0.484 nan 8.310 nan 0.000 0.457 248 C N 1.373 120.642 119.300 -0.052 0.000 2.411 248 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 248 C C 2.408 177.328 174.990 -0.117 0.000 1.288 248 C CA 0.649 59.602 59.018 -0.109 0.000 1.764 248 C CB -1.675 25.960 27.740 -0.174 0.000 1.974 248 C HN 0.600 nan 8.230 nan 0.000 0.498 249 L N 0.041 121.231 121.223 -0.056 0.000 2.187 249 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 249 L C 2.442 179.361 176.870 0.083 0.000 1.100 249 L CA 1.441 56.321 54.840 0.066 0.000 0.765 249 L CB -0.570 41.542 42.059 0.089 0.000 0.904 249 L HN 0.379 nan 8.230 nan 0.000 0.437 250 R N -0.694 119.832 120.500 0.043 0.000 2.427 250 R HA 0.206 4.546 4.340 -0.000 0.000 0.262 250 R C 1.059 177.388 176.300 0.050 0.000 0.943 250 R CA 0.076 56.206 56.100 0.051 0.000 1.081 250 R CB 0.300 30.625 30.300 0.041 0.000 1.166 250 R HN 0.380 nan 8.270 nan 0.000 0.534 251 M N -0.021 119.600 119.600 0.035 0.000 2.347 251 M HA 0.142 4.622 4.480 -0.000 0.000 0.302 251 M C -0.014 176.320 176.300 0.056 0.000 1.051 251 M CA -0.184 55.131 55.300 0.025 0.000 0.988 251 M CB 0.673 33.257 32.600 -0.026 0.000 1.475 251 M HN -0.246 nan 8.290 nan 0.000 0.530 252 K N 1.478 121.949 120.400 0.118 0.000 3.071 252 K HA -0.118 4.202 4.320 -0.000 0.000 0.262 252 K C -2.599 174.118 176.600 0.196 0.000 0.977 252 K CA 0.278 56.693 56.287 0.214 0.000 0.721 252 K CB -1.344 31.349 32.500 0.322 0.000 1.293 252 K HN 0.238 nan 8.250 nan 0.000 0.475 253 P HA 0.122 nan 4.420 nan 0.000 0.277 253 P C 0.361 177.717 177.300 0.094 0.000 1.240 253 P CA -0.259 62.834 63.100 -0.010 0.000 0.798 253 P CB 1.208 32.833 31.700 -0.124 0.000 0.979 254 T N 0.486 115.081 114.554 0.067 0.000 2.894 254 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 254 T C 0.873 175.604 174.700 0.052 0.000 1.043 254 T CA 0.838 63.002 62.100 0.107 0.000 1.141 254 T CB -0.083 68.851 68.868 0.109 0.000 0.873 254 T HN 0.527 nan 8.240 nan 0.000 0.449 255 R N 0.290 120.780 120.500 -0.018 0.000 2.740 255 R HA 0.655 4.995 4.340 -0.000 0.000 0.273 255 R C -1.792 174.457 176.300 -0.085 0.000 0.998 255 R CA -0.850 55.227 56.100 -0.039 0.000 0.900 255 R CB 1.364 31.641 30.300 -0.037 0.000 1.223 255 R HN 0.120 nan 8.270 nan 0.000 0.466 256 I N 2.305 122.824 120.570 -0.084 0.000 2.377 256 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 256 I C -0.233 175.873 176.117 -0.019 0.000 0.987 256 I CA -0.859 60.389 61.300 -0.086 0.000 1.185 256 I CB 1.653 39.577 38.000 -0.127 0.000 1.341 256 I HN 0.343 nan 8.210 nan 0.000 0.455 257 L N 7.337 128.544 121.223 -0.027 0.000 2.387 257 L HA 0.417 4.757 4.340 -0.000 0.000 0.259 257 L C -0.488 176.383 176.870 0.001 0.000 1.050 257 L CA -0.222 54.612 54.840 -0.009 0.000 0.922 257 L CB 0.826 42.852 42.059 -0.056 0.000 1.280 257 L HN 0.471 nan 8.230 nan 0.000 0.449 258 L N 2.364 123.621 121.223 0.057 0.000 2.315 258 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 258 L C 1.448 178.305 176.870 -0.022 0.000 1.089 258 L CA 0.087 54.947 54.840 0.034 0.000 0.833 258 L CB 1.752 43.853 42.059 0.069 0.000 1.170 258 L HN 0.743 nan 8.230 nan 0.000 0.442 259 A N 4.696 127.505 122.820 -0.018 0.000 1.892 259 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 259 A C 0.888 178.429 177.584 -0.072 0.000 1.188 259 A CA 1.420 53.430 52.037 -0.045 0.000 0.631 259 A CB -0.037 18.944 19.000 -0.031 0.000 0.822 259 A HN 0.823 nan 8.150 nan 0.000 0.447 260 E N -1.614 118.551 120.200 -0.059 0.000 2.354 260 E HA 0.527 4.877 4.350 -0.000 0.000 0.283 260 E C -1.827 174.700 176.600 -0.123 0.000 0.938 260 E CA -0.516 55.822 56.400 -0.102 0.000 0.777 260 E CB 1.301 30.970 29.700 -0.052 0.000 1.222 260 E HN 0.275 nan 8.360 nan 0.000 0.423 261 L N 4.476 125.581 121.223 -0.196 0.000 2.276 261 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 261 L C 1.168 177.974 176.870 -0.107 0.000 1.061 261 L CA -0.035 54.684 54.840 -0.202 0.000 0.807 261 L CB 0.732 42.598 42.059 -0.321 0.000 1.177 261 L HN 0.586 nan 8.230 nan 0.000 0.429 262 R N 1.810 122.268 120.500 -0.070 0.000 2.646 262 R HA 0.324 4.664 4.340 -0.000 0.000 0.226 262 R C 0.479 176.765 176.300 -0.022 0.000 0.928 262 R CA 0.277 56.365 56.100 -0.021 0.000 1.010 262 R CB 1.327 31.634 30.300 0.013 0.000 1.516 262 R HN 0.799 nan 8.270 nan 0.000 0.621 263 G N -0.714 108.065 108.800 -0.035 0.000 3.000 263 G HA2 0.274 4.234 3.960 -0.000 0.000 0.170 263 G HA3 0.274 4.234 3.960 -0.000 0.000 0.170 263 G C 0.611 175.504 174.900 -0.013 0.000 1.160 263 G CA 0.032 45.119 45.100 -0.022 0.000 0.945 263 G HN 0.032 nan 8.290 nan 0.000 0.593 264 G N 0.328 109.124 108.800 -0.007 0.000 2.581 264 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.223 264 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.223 264 G C 1.305 176.238 174.900 0.055 0.000 1.094 264 G CA 1.959 47.069 45.100 0.016 0.000 0.736 264 G HN 0.612 nan 8.290 nan 0.000 0.588 265 E N 1.037 121.247 120.200 0.016 0.000 2.209 265 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 265 E C 2.663 179.318 176.600 0.092 0.000 0.993 265 E CA 0.932 57.352 56.400 0.033 0.000 0.819 265 E CB -0.585 29.090 29.700 -0.040 0.000 0.745 265 E HN 0.399 nan 8.360 nan 0.000 0.477 266 A N 0.639 123.495 122.820 0.060 0.000 1.958 266 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 266 A C 2.130 179.814 177.584 0.166 0.000 1.178 266 A CA 1.786 53.867 52.037 0.073 0.000 0.642 266 A CB -0.912 18.098 19.000 0.018 0.000 0.816 266 A HN 0.459 nan 8.150 nan 0.000 0.453 267 Y N 0.971 121.300 120.300 0.047 0.000 2.200 267 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 267 Y C 2.013 177.950 175.900 0.060 0.000 1.137 267 Y CA 1.967 60.093 58.100 0.044 0.000 1.163 267 Y CB -0.141 38.330 38.460 0.019 0.000 0.988 267 Y HN 0.401 nan 8.280 nan 0.000 0.518 268 D N -0.400 120.071 120.400 0.118 0.000 2.144 268 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 268 D C 2.001 178.304 176.300 0.005 0.000 0.984 268 D CA 1.459 55.478 54.000 0.031 0.000 0.834 268 D CB -0.561 40.295 40.800 0.095 0.000 0.955 268 D HN 0.398 nan 8.370 nan 0.000 0.465 269 F N 1.899 121.809 119.950 -0.067 0.000 2.069 269 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 269 F C 2.327 178.081 175.800 -0.076 0.000 1.113 269 F CA 1.139 59.102 58.000 -0.061 0.000 1.214 269 F CB -0.306 38.664 39.000 -0.050 0.000 0.978 269 F HN -0.177 nan 8.300 nan 0.000 0.474 270 I N 0.274 120.869 120.570 0.042 0.000 2.151 270 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 270 I C 2.266 178.268 176.117 -0.191 0.000 1.080 270 I CA 1.694 62.949 61.300 -0.075 0.000 1.339 270 I CB -0.612 37.337 38.000 -0.083 0.000 1.039 270 I HN 0.226 nan 8.210 nan 0.000 0.409 271 N N 0.486 119.028 118.700 -0.264 0.000 2.120 271 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 271 N C 1.789 177.210 175.510 -0.148 0.000 1.024 271 N CA 1.201 54.105 53.050 -0.243 0.000 0.852 271 N CB -0.182 38.123 38.487 -0.302 0.000 1.003 271 N HN 0.101 nan 8.380 nan 0.000 0.424 272 V N 0.904 120.729 119.914 -0.148 0.000 2.295 272 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 272 V C 2.348 178.386 176.094 -0.094 0.000 1.049 272 V CA 1.856 64.106 62.300 -0.083 0.000 1.024 272 V CB -1.004 30.735 31.823 -0.140 0.000 0.648 272 V HN 0.371 nan 8.190 nan 0.000 0.447 273 A N -0.078 122.591 122.820 -0.252 0.000 1.930 273 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 273 A C 2.392 179.904 177.584 -0.119 0.000 1.175 273 A CA 1.798 53.704 52.037 -0.218 0.000 0.627 273 A CB -0.736 18.067 19.000 -0.329 0.000 0.815 273 A HN 0.565 nan 8.150 nan 0.000 0.443 274 A N -0.423 122.329 122.820 -0.113 0.000 2.019 274 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 274 A C 2.249 179.783 177.584 -0.083 0.000 1.164 274 A CA 1.843 53.832 52.037 -0.081 0.000 0.644 274 A CB -0.682 18.268 19.000 -0.083 0.000 0.805 274 A HN 0.434 nan 8.150 nan 0.000 0.449 275 S N -1.801 113.842 115.700 -0.095 0.000 2.515 275 S HA 0.281 4.751 4.470 -0.000 0.000 0.231 275 S C 1.500 175.984 174.600 -0.193 0.000 0.987 275 S CA 1.069 59.199 58.200 -0.116 0.000 0.936 275 S CB 0.020 63.168 63.200 -0.087 0.000 0.766 275 S HN 1.537 nan 8.310 nan 0.000 0.528 276 G N 0.444 109.138 108.800 -0.176 0.000 2.229 276 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.189 276 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.189 276 G C -0.204 174.579 174.900 -0.195 0.000 1.000 276 G CA -0.603 44.387 45.100 -0.183 0.000 0.663 276 G HN 0.594 nan 8.290 nan 0.000 0.493 277 H N 1.479 120.504 119.070 -0.076 0.000 3.232 277 H HA 0.459 5.015 4.556 -0.000 0.000 0.254 277 H C 1.227 176.499 175.328 -0.094 0.000 1.213 277 H CA 0.858 56.857 56.048 -0.081 0.000 1.503 277 H CB 0.651 30.350 29.762 -0.106 0.000 1.563 277 H HN 0.490 nan 8.280 nan 0.000 0.490 278 G N 0.966 109.790 108.800 0.040 0.000 2.557 278 G HA2 0.432 4.392 3.960 -0.000 0.000 0.302 278 G HA3 0.432 4.392 3.960 -0.000 0.000 0.302 278 G C 0.791 175.704 174.900 0.021 0.000 1.311 278 G CA -0.561 44.548 45.100 0.015 0.000 1.030 278 G HN 0.799 nan 8.290 nan 0.000 0.509 279 G N -1.374 107.438 108.800 0.020 0.000 2.168 279 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.263 279 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.263 279 G C 0.672 175.584 174.900 0.020 0.000 0.977 279 G CA 0.634 45.743 45.100 0.015 0.000 0.659 279 G HN 1.022 nan 8.290 nan 0.000 0.533 280 S N -0.169 115.550 115.700 0.033 0.000 2.562 280 S HA 0.555 5.025 4.470 -0.000 0.000 0.281 280 S C 0.511 175.182 174.600 0.118 0.000 1.333 280 S CA 0.242 58.484 58.200 0.071 0.000 1.052 280 S CB 0.822 64.064 63.200 0.069 0.000 0.884 280 S HN 0.434 nan 8.310 nan 0.000 0.506 281 I N 1.915 122.545 120.570 0.100 0.000 2.498 281 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 281 I C 0.217 176.369 176.117 0.058 0.000 1.032 281 I CA -0.298 61.046 61.300 0.074 0.000 1.073 281 I CB 2.341 40.355 38.000 0.022 0.000 1.251 281 I HN 0.513 nan 8.210 nan 0.000 0.426 282 T N 2.860 117.418 114.554 0.006 0.000 2.681 282 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 282 T C -1.143 173.476 174.700 -0.136 0.000 1.157 282 T CA -0.393 61.648 62.100 -0.099 0.000 1.025 282 T CB 1.808 70.513 68.868 -0.273 0.000 1.441 282 T HN 0.766 nan 8.240 nan 0.000 0.504 283 S N -0.303 115.286 115.700 -0.185 0.000 2.627 283 S HA 0.794 5.264 4.470 -0.000 0.000 0.283 283 S C -1.179 173.275 174.600 -0.243 0.000 1.127 283 S CA -0.751 57.332 58.200 -0.196 0.000 0.863 283 S CB 1.363 64.451 63.200 -0.187 0.000 1.121 283 S HN 1.103 nan 8.310 nan 0.000 0.479 284 C N 2.403 121.551 119.300 -0.252 0.000 2.989 284 C HA 0.450 4.910 4.460 -0.000 0.000 0.397 284 C C -1.153 173.711 174.990 -0.211 0.000 1.022 284 C CA -0.416 58.465 59.018 -0.229 0.000 1.232 284 C CB 0.107 27.727 27.740 -0.199 0.000 1.638 284 C HN 1.051 nan 8.230 nan 0.000 0.534 285 H N 3.552 122.584 119.070 -0.063 0.000 2.975 285 H HA 0.475 5.031 4.556 -0.000 0.000 0.303 285 H C 0.414 175.723 175.328 -0.033 0.000 1.023 285 H CA 1.123 57.147 56.048 -0.041 0.000 1.473 285 H CB 0.838 30.578 29.762 -0.037 0.000 1.498 285 H HN 0.926 nan 8.280 nan 0.000 0.549 286 A N 1.934 124.815 122.820 0.101 0.000 2.604 286 A HA 0.485 4.805 4.320 -0.000 0.000 0.295 286 A C 0.990 178.641 177.584 0.110 0.000 1.067 286 A CA -0.150 51.923 52.037 0.060 0.000 0.683 286 A CB 0.908 19.902 19.000 -0.010 0.000 1.281 286 A HN 0.665 nan 8.150 nan 0.000 0.407 287 G N -0.075 108.740 108.800 0.024 0.000 2.880 287 G HA2 0.428 4.388 3.960 -0.000 0.000 0.209 287 G HA3 0.428 4.388 3.960 -0.000 0.000 0.209 287 G C 0.543 175.304 174.900 -0.232 0.000 1.157 287 G CA 1.246 46.350 45.100 0.006 0.000 0.779 287 G HN 2.008 nan 8.290 nan 0.000 0.539 288 S N -2.888 112.558 115.700 -0.423 0.000 2.655 288 S HA 0.162 4.632 4.470 -0.000 0.000 0.266 288 S C 0.622 174.995 174.600 -0.378 0.000 1.149 288 S CA 0.027 57.818 58.200 -0.682 0.000 0.818 288 S CB 0.586 63.616 63.200 -0.283 0.000 1.130 288 S HN -0.055 nan 8.310 nan 0.000 0.476 289 C N 1.301 120.468 119.300 -0.223 0.000 2.436 289 C HA 0.137 4.597 4.460 -0.000 0.000 0.277 289 C C 3.440 178.406 174.990 -0.039 0.000 1.241 289 C CA 2.043 61.026 59.018 -0.059 0.000 1.721 289 C CB -1.831 25.970 27.740 0.102 0.000 2.043 289 C HN 1.059 nan 8.230 nan 0.000 0.472 290 E N 0.123 120.325 120.200 0.003 0.000 2.118 290 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 290 E C 1.731 178.356 176.600 0.041 0.000 0.992 290 E CA 1.410 57.843 56.400 0.056 0.000 0.804 290 E CB -0.758 28.971 29.700 0.049 0.000 0.741 290 E HN 0.745 nan 8.360 nan 0.000 0.458 291 L N 0.629 121.837 121.223 -0.024 0.000 2.291 291 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 291 L C 2.779 179.616 176.870 -0.055 0.000 1.120 291 L CA 1.496 56.318 54.840 -0.029 0.000 0.799 291 L CB -0.225 41.806 42.059 -0.046 0.000 0.925 291 L HN 0.332 nan 8.230 nan 0.000 0.446 292 T N -0.268 114.216 114.554 -0.117 0.000 2.701 292 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 292 T C 1.587 176.120 174.700 -0.278 0.000 1.040 292 T CA 1.432 63.396 62.100 -0.227 0.000 1.147 292 T CB -0.354 68.303 68.868 -0.352 0.000 0.865 292 T HN 0.097 nan 8.240 nan 0.000 0.426 293 F N 1.373 121.207 119.950 -0.194 0.000 2.171 293 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 293 F C 2.536 178.238 175.800 -0.163 0.000 1.090 293 F CA 0.908 58.759 58.000 -0.249 0.000 1.293 293 F CB -0.515 38.258 39.000 -0.378 0.000 1.013 293 F HN 0.106 nan 8.300 nan 0.000 0.486 294 E N 0.368 120.616 120.200 0.080 0.000 2.058 294 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 294 E C 2.301 178.933 176.600 0.054 0.000 0.997 294 E CA 1.422 57.874 56.400 0.086 0.000 0.801 294 E CB -0.076 29.664 29.700 0.067 0.000 0.746 294 E HN 0.198 nan 8.360 nan 0.000 0.450 295 R N -0.398 120.103 120.500 0.001 0.000 2.115 295 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 295 R C 2.465 178.749 176.300 -0.027 0.000 1.100 295 R CA 0.867 56.961 56.100 -0.010 0.000 0.980 295 R CB -0.223 30.062 30.300 -0.025 0.000 0.875 295 R HN 0.258 nan 8.270 nan 0.000 0.445 296 L N 0.098 121.280 121.223 -0.068 0.000 2.093 296 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 296 L C 2.654 179.505 176.870 -0.031 0.000 1.085 296 L CA 1.072 55.864 54.840 -0.080 0.000 0.755 296 L CB -0.567 41.404 42.059 -0.147 0.000 0.904 296 L HN 0.195 nan 8.230 nan 0.000 0.435 297 A N -0.008 122.802 122.820 -0.017 0.000 1.902 297 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 297 A C 2.131 179.754 177.584 0.065 0.000 1.181 297 A CA 1.438 53.470 52.037 -0.009 0.000 0.623 297 A CB -0.532 18.442 19.000 -0.043 0.000 0.818 297 A HN 0.251 nan 8.150 nan 0.000 0.443 298 L N -0.865 120.405 121.223 0.079 0.000 2.083 298 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 298 L C 2.662 179.554 176.870 0.036 0.000 1.083 298 L CA 1.788 56.669 54.840 0.068 0.000 0.752 298 L CB -0.830 41.258 42.059 0.048 0.000 0.899 298 L HN 0.406 nan 8.230 nan 0.000 0.433 299 M N -2.055 117.556 119.600 0.018 0.000 2.175 299 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 299 M C 2.172 178.489 176.300 0.027 0.000 1.063 299 M CA 1.062 56.367 55.300 0.009 0.000 1.119 299 M CB -0.355 32.238 32.600 -0.013 0.000 1.377 299 M HN 0.029 nan 8.290 nan 0.000 0.415 300 V N 0.769 120.711 119.914 0.046 0.000 2.343 300 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 300 V C 2.168 178.284 176.094 0.037 0.000 1.051 300 V CA 1.568 63.918 62.300 0.084 0.000 1.036 300 V CB -0.663 31.223 31.823 0.104 0.000 0.654 300 V HN 0.475 nan 8.190 nan 0.000 0.451 301 L N 0.016 121.260 121.223 0.034 0.000 2.450 301 L HA -0.141 4.199 4.340 -0.000 0.000 0.224 301 L C 2.443 179.308 176.870 -0.008 0.000 1.149 301 L CA 0.864 55.715 54.840 0.019 0.000 0.816 301 L CB -0.457 41.633 42.059 0.051 0.000 0.932 301 L HN 0.408 nan 8.230 nan 0.000 0.449 302 Q N -0.658 119.137 119.800 -0.008 0.000 2.432 302 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 302 Q C 0.468 176.443 176.000 -0.042 0.000 0.945 302 Q CA 0.206 55.997 55.803 -0.019 0.000 0.924 302 Q CB -0.205 28.527 28.738 -0.010 0.000 1.016 302 Q HN 0.493 nan 8.270 nan 0.000 0.503 303 N N -0.076 118.582 118.700 -0.071 0.000 2.524 303 N HA 0.162 4.902 4.740 -0.000 0.000 0.283 303 N C 1.161 176.559 175.510 -0.187 0.000 1.142 303 N CA 0.290 53.256 53.050 -0.140 0.000 0.984 303 N CB 0.927 39.280 38.487 -0.223 0.000 1.155 303 N HN 0.046 nan 8.380 nan 0.000 0.467 304 R N 1.481 121.879 120.500 -0.170 0.000 2.096 304 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 304 R C 1.862 178.039 176.300 -0.205 0.000 1.127 304 R CA 1.960 57.974 56.100 -0.145 0.000 0.968 304 R CB -1.410 28.832 30.300 -0.096 0.000 0.861 304 R HN 0.749 nan 8.270 nan 0.000 0.440 305 Q N -0.607 118.978 119.800 -0.358 0.000 2.137 305 Q HA 0.130 4.470 4.340 -0.000 0.000 0.198 305 Q C 2.554 178.245 176.000 -0.514 0.000 0.960 305 Q CA 1.354 56.896 55.803 -0.435 0.000 0.847 305 Q CB -0.213 28.203 28.738 -0.535 0.000 0.915 305 Q HN 0.650 nan 8.270 nan 0.000 0.448 306 G N 0.332 108.699 108.800 -0.721 0.000 2.442 306 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 306 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 306 G C 1.373 176.203 174.900 -0.116 0.000 1.141 306 G CA 0.561 45.460 45.100 -0.335 0.000 0.763 306 G HN 0.199 nan 8.290 nan 0.000 0.554 307 R N -0.131 120.297 120.500 -0.121 0.000 2.193 307 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 307 R C 2.642 178.924 176.300 -0.030 0.000 1.110 307 R CA 1.132 57.201 56.100 -0.052 0.000 0.988 307 R CB 0.005 30.273 30.300 -0.054 0.000 0.871 307 R HN 0.381 nan 8.270 nan 0.000 0.458 308 Q N 0.131 119.903 119.800 -0.046 0.000 2.311 308 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 308 Q C 0.416 176.423 176.000 0.011 0.000 0.954 308 Q CA 0.594 56.387 55.803 -0.016 0.000 0.885 308 Q CB 0.110 28.835 28.738 -0.022 0.000 0.963 308 Q HN 0.341 nan 8.270 nan 0.000 0.471 309 L N 3.307 124.543 121.223 0.021 0.000 2.360 309 L HA 0.210 4.550 4.340 -0.000 0.000 0.276 309 L C -2.066 174.833 176.870 0.048 0.000 1.121 309 L CA -1.891 52.975 54.840 0.043 0.000 0.845 309 L CB 0.051 42.149 42.059 0.064 0.000 1.143 309 L HN -0.154 nan 8.230 nan 0.000 0.452 310 P HA -0.102 nan 4.420 nan 0.000 0.267 310 P C 0.201 177.556 177.300 0.091 0.000 1.200 310 P CA -0.002 63.143 63.100 0.075 0.000 0.772 310 P CB 0.392 32.129 31.700 0.061 0.000 0.855 311 Y N 3.360 123.667 120.300 0.013 0.000 2.151 311 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 311 Y C 2.128 178.035 175.900 0.012 0.000 1.166 311 Y CA 2.064 60.170 58.100 0.011 0.000 1.163 311 Y CB -0.205 38.258 38.460 0.006 0.000 0.974 311 Y HN 0.439 nan 8.280 nan 0.000 0.511 312 E N -0.198 120.047 120.200 0.074 0.000 2.153 312 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 312 E C 2.006 178.573 176.600 -0.054 0.000 0.988 312 E CA 1.520 57.927 56.400 0.011 0.000 0.811 312 E CB -0.629 29.117 29.700 0.077 0.000 0.746 312 E HN 0.472 nan 8.360 nan 0.000 0.466 313 I N 1.524 122.073 120.570 -0.035 0.000 2.286 313 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 313 I C 2.690 178.767 176.117 -0.066 0.000 1.104 313 I CA 0.577 61.862 61.300 -0.026 0.000 1.397 313 I CB -0.854 37.151 38.000 0.009 0.000 1.072 313 I HN 0.064 nan 8.210 nan 0.000 0.417 314 I N 0.445 120.942 120.570 -0.122 0.000 2.163 314 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 314 I C 2.673 178.647 176.117 -0.239 0.000 1.085 314 I CA 1.145 62.352 61.300 -0.155 0.000 1.347 314 I CB -0.401 37.482 38.000 -0.195 0.000 1.044 314 I HN 0.153 nan 8.210 nan 0.000 0.408 315 R N 0.422 120.693 120.500 -0.382 0.000 2.096 315 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 315 R C 2.236 178.356 176.300 -0.301 0.000 1.127 315 R CA 1.012 56.858 56.100 -0.423 0.000 0.968 315 R CB -0.863 29.197 30.300 -0.400 0.000 0.861 315 R HN 0.394 nan 8.270 nan 0.000 0.440 316 R N 0.534 120.974 120.500 -0.101 0.000 2.092 316 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 316 R C 1.990 178.300 176.300 0.016 0.000 1.119 316 R CA 0.768 56.886 56.100 0.029 0.000 0.970 316 R CB -0.092 30.229 30.300 0.035 0.000 0.864 316 R HN 0.092 nan 8.270 nan 0.000 0.440 317 L N 1.005 122.210 121.223 -0.030 0.000 2.046 317 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 317 L C 2.360 179.234 176.870 0.007 0.000 1.077 317 L CA 1.259 56.094 54.840 -0.009 0.000 0.747 317 L CB -1.086 40.961 42.059 -0.019 0.000 0.896 317 L HN 0.213 nan 8.230 nan 0.000 0.432 318 L N -1.370 119.819 121.223 -0.057 0.000 2.046 318 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 318 L C 2.510 179.440 176.870 0.099 0.000 1.077 318 L CA 1.706 56.551 54.840 0.007 0.000 0.747 318 L CB -1.469 40.565 42.059 -0.043 0.000 0.896 318 L HN 0.285 nan 8.230 nan 0.000 0.432 319 Y N -1.263 119.059 120.300 0.037 0.000 2.373 319 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 319 Y C 2.469 178.445 175.900 0.126 0.000 1.129 319 Y CA 0.088 58.211 58.100 0.038 0.000 1.226 319 Y CB 0.000 38.417 38.460 -0.072 0.000 1.000 319 Y HN 0.085 nan 8.280 nan 0.000 0.549 320 L N -1.330 120.025 121.223 0.220 0.000 2.217 320 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 320 L C 1.782 178.739 176.870 0.144 0.000 1.107 320 L CA 0.502 55.430 54.840 0.148 0.000 0.783 320 L CB -0.120 41.990 42.059 0.085 0.000 0.919 320 L HN 0.114 nan 8.230 nan 0.000 0.442 321 V N -1.586 118.428 119.914 0.166 0.000 3.212 321 V HA 0.081 4.201 4.120 -0.000 0.000 0.244 321 V C 0.658 176.886 176.094 0.223 0.000 1.151 321 V CA 0.198 62.582 62.300 0.141 0.000 1.119 321 V CB 1.450 33.325 31.823 0.086 0.000 0.838 321 V HN -0.067 nan 8.190 nan 0.000 0.470 322 V N 1.660 121.775 119.914 0.334 0.000 2.364 322 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 322 V C 0.690 177.133 176.094 0.583 0.000 1.036 322 V CA -0.210 62.342 62.300 0.420 0.000 0.880 322 V CB 1.199 33.258 31.823 0.394 0.000 0.991 322 V HN 0.385 nan 8.190 nan 0.000 0.460 323 D N 2.986 123.678 120.400 0.487 0.000 2.201 323 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 323 D C 0.325 177.050 176.300 0.708 0.000 0.961 323 D CA 1.216 55.531 54.000 0.525 0.000 0.861 323 D CB 0.864 41.892 40.800 0.380 0.000 0.997 323 D HN 0.379 nan 8.370 nan 0.000 0.486 324 V N 1.251 121.533 119.914 0.613 0.000 2.709 324 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 324 V C -0.336 176.069 176.094 0.518 0.000 1.062 324 V CA -0.816 61.860 62.300 0.627 0.000 0.901 324 V CB 2.899 34.982 31.823 0.434 0.000 1.003 324 V HN -0.240 nan 8.190 nan 0.000 0.425 325 V N 4.639 124.899 119.914 0.576 0.000 2.444 325 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 325 V C -0.406 175.857 176.094 0.281 0.000 1.022 325 V CA -0.614 61.864 62.300 0.296 0.000 0.850 325 V CB 1.959 33.855 31.823 0.122 0.000 0.992 325 V HN 0.634 nan 8.190 nan 0.000 0.426 326 V N 3.895 123.917 119.914 0.180 0.000 2.370 326 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 326 V C -0.378 175.784 176.094 0.114 0.000 1.023 326 V CA -0.681 61.706 62.300 0.145 0.000 0.857 326 V CB 1.167 33.056 31.823 0.109 0.000 0.985 326 V HN 0.931 nan 8.190 nan 0.000 0.443 327 H N 3.858 122.936 119.070 0.012 0.000 2.488 327 H HA 0.651 5.207 4.556 -0.000 0.000 0.322 327 H C -0.807 174.493 175.328 -0.047 0.000 1.078 327 H CA -0.393 55.647 56.048 -0.014 0.000 1.260 327 H CB 1.627 31.397 29.762 0.012 0.000 1.425 327 H HN 0.470 nan 8.280 nan 0.000 0.471 328 V N 6.460 126.034 119.914 -0.567 0.000 2.394 328 V HA 0.189 4.309 4.120 -0.000 0.000 0.282 328 V C 0.037 175.750 176.094 -0.634 0.000 1.031 328 V CA -0.649 61.378 62.300 -0.455 0.000 0.881 328 V CB 0.960 32.628 31.823 -0.258 0.000 0.982 328 V HN 0.791 nan 8.190 nan 0.000 0.451 329 H N 3.275 122.003 119.070 -0.569 0.000 2.495 329 H HA 0.375 4.931 4.556 -0.000 0.000 0.348 329 H C 0.599 175.799 175.328 -0.213 0.000 1.113 329 H CA -0.368 55.429 56.048 -0.419 0.000 1.195 329 H CB 1.906 31.359 29.762 -0.515 0.000 1.521 329 H HN 0.707 nan 8.280 nan 0.000 0.509 330 N N 1.913 120.533 118.700 -0.135 0.000 2.309 330 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 330 N C 0.632 176.249 175.510 0.178 0.000 1.018 330 N CA 0.797 53.850 53.050 0.005 0.000 0.876 330 N CB 0.153 38.606 38.487 -0.056 0.000 0.972 330 N HN 0.840 nan 8.380 nan 0.000 0.434 331 G N 0.392 109.438 108.800 0.411 0.000 2.462 331 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.283 331 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.283 331 G C 0.174 175.196 174.900 0.204 0.000 1.043 331 G CA 0.199 45.522 45.100 0.371 0.000 1.300 331 G HN 0.268 nan 8.290 nan 0.000 0.518 332 V N 0.788 120.835 119.914 0.220 0.000 3.368 332 V HA 0.199 4.319 4.120 -0.000 0.000 0.255 332 V C 1.980 178.165 176.094 0.151 0.000 1.466 332 V CA 1.658 64.045 62.300 0.145 0.000 1.095 332 V CB 0.146 32.036 31.823 0.112 0.000 0.899 332 V HN 0.769 nan 8.190 nan 0.000 0.440 333 H N 1.604 120.741 119.070 0.111 0.000 2.546 333 H HA -0.005 4.551 4.556 -0.000 0.000 0.277 333 H C 0.979 176.335 175.328 0.046 0.000 1.004 333 H CA 2.029 58.122 56.048 0.075 0.000 1.231 333 H CB 0.278 30.091 29.762 0.085 0.000 1.382 333 H HN 0.751 nan 8.280 nan 0.000 0.580 334 D N -3.457 116.969 120.400 0.044 0.000 2.615 334 D HA 0.144 4.784 4.640 -0.000 0.000 0.274 334 D C 1.126 177.422 176.300 -0.007 0.000 1.512 334 D CA 0.318 54.306 54.000 -0.020 0.000 0.803 334 D CB -0.273 40.523 40.800 -0.008 0.000 1.182 334 D HN 0.201 nan 8.370 nan 0.000 0.473 335 G N 0.443 109.254 108.800 0.019 0.000 2.249 335 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.273 335 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.273 335 G C 0.979 175.887 174.900 0.014 0.000 1.036 335 G CA 0.938 46.049 45.100 0.018 0.000 0.824 335 G HN 0.462 nan 8.290 nan 0.000 0.504 336 T N -0.762 113.802 114.554 0.016 0.000 3.081 336 T HA 0.465 4.815 4.350 -0.000 0.000 0.255 336 T C 1.765 176.488 174.700 0.038 0.000 1.113 336 T CA 2.118 64.207 62.100 -0.017 0.000 1.082 336 T CB -0.442 68.344 68.868 -0.137 0.000 0.939 336 T HN 2.351 nan 8.240 nan 0.000 0.506 337 G N 1.603 110.457 108.800 0.090 0.000 2.760 337 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 337 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 337 G C -0.882 174.128 174.900 0.183 0.000 1.359 337 G CA -0.837 44.326 45.100 0.105 0.000 0.861 337 G HN 0.551 nan 8.290 nan 0.000 0.541 338 R N 1.343 121.917 120.500 0.123 0.000 2.585 338 R HA 0.316 4.656 4.340 -0.000 0.000 0.275 338 R C 0.752 177.156 176.300 0.173 0.000 1.018 338 R CA 0.994 57.157 56.100 0.105 0.000 1.072 338 R CB 0.231 30.551 30.300 0.033 0.000 0.953 338 R HN 1.097 nan 8.270 nan 0.000 0.419 339 H N -0.188 118.897 119.070 0.026 0.000 2.967 339 H HA 0.343 4.899 4.556 -0.000 0.000 0.318 339 H C -1.062 174.265 175.328 -0.002 0.000 1.375 339 H CA -0.921 55.132 56.048 0.009 0.000 1.132 339 H CB 0.931 30.696 29.762 0.005 0.000 1.848 339 H HN 0.411 nan 8.280 nan 0.000 0.524 340 I N 2.588 123.118 120.570 -0.066 0.000 2.325 340 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 340 I C 1.596 177.657 176.117 -0.094 0.000 1.019 340 I CA -0.018 61.193 61.300 -0.148 0.000 1.302 340 I CB 1.757 39.701 38.000 -0.093 0.000 1.401 340 I HN 0.756 nan 8.210 nan 0.000 0.485 341 S N 4.518 120.132 115.700 -0.144 0.000 2.388 341 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 341 S C 0.569 175.179 174.600 0.016 0.000 1.034 341 S CA 0.346 58.549 58.200 0.006 0.000 0.963 341 S CB 0.217 63.476 63.200 0.098 0.000 0.827 341 S HN 0.743 nan 8.310 nan 0.000 0.481 342 E N -0.470 119.749 120.200 0.031 0.000 2.366 342 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 342 E C -2.166 174.446 176.600 0.021 0.000 0.923 342 E CA -0.770 55.638 56.400 0.013 0.000 0.761 342 E CB 2.473 32.227 29.700 0.090 0.000 1.231 342 E HN 0.122 nan 8.360 nan 0.000 0.443 343 V N 3.677 123.580 119.914 -0.019 0.000 2.378 343 V HA 0.324 4.444 4.120 -0.000 0.000 0.288 343 V C -0.854 175.359 176.094 0.198 0.000 1.016 343 V CA -0.636 61.712 62.300 0.079 0.000 0.840 343 V CB 1.033 32.843 31.823 -0.022 0.000 0.994 343 V HN 0.672 nan 8.190 nan 0.000 0.431 344 W N 7.006 128.397 121.300 0.152 0.000 2.338 344 W HA 0.636 5.296 4.660 -0.000 0.000 0.307 344 W C -1.346 175.379 176.519 0.344 0.000 1.167 344 W CA -0.519 56.956 57.345 0.218 0.000 1.208 344 W CB 0.938 30.561 29.460 0.271 0.000 1.228 344 W HN 0.581 nan 8.180 nan 0.000 0.499 345 Y N 6.743 126.647 120.300 -0.660 0.000 2.287 345 Y HA 0.233 4.783 4.550 -0.000 0.000 0.321 345 Y C -1.487 173.918 175.900 -0.825 0.000 1.173 345 Y CA -1.272 56.458 58.100 -0.616 0.000 1.124 345 Y CB 1.177 39.618 38.460 -0.031 0.000 1.201 345 Y HN 0.410 nan 8.280 nan 0.000 0.421 346 D N 8.493 128.057 120.400 -1.394 0.000 2.621 346 D HA 0.357 4.997 4.640 -0.000 0.000 0.274 346 D C -2.195 173.699 176.300 -0.676 0.000 1.215 346 D CA -1.883 51.553 54.000 -0.940 0.000 0.810 346 D CB 1.397 41.728 40.800 -0.781 0.000 1.248 346 D HN 0.326 nan 8.370 nan 0.000 0.517 347 P HA -0.032 nan 4.420 nan 0.000 0.225 347 P C 1.026 178.178 177.300 -0.246 0.000 1.156 347 P CA 0.342 63.183 63.100 -0.432 0.000 0.787 347 P CB 0.580 32.021 31.700 -0.433 0.000 0.802 348 N N -0.308 118.245 118.700 -0.246 0.000 2.289 348 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 348 N C 1.462 176.891 175.510 -0.136 0.000 1.016 348 N CA 1.315 54.271 53.050 -0.158 0.000 0.872 348 N CB -0.777 37.626 38.487 -0.141 0.000 0.973 348 N HN 0.176 nan 8.380 nan 0.000 0.433 349 T N -0.010 114.445 114.554 -0.165 0.000 3.067 349 T HA 0.042 4.392 4.350 -0.000 0.000 0.257 349 T C 2.190 176.843 174.700 -0.080 0.000 1.105 349 T CA 1.258 63.276 62.100 -0.136 0.000 1.104 349 T CB 0.175 68.920 68.868 -0.205 0.000 0.925 349 T HN 0.442 nan 8.240 nan 0.000 0.498 350 K N 1.573 121.930 120.400 -0.072 0.000 2.116 350 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 350 K C 2.519 179.108 176.600 -0.017 0.000 1.052 350 K CA 1.301 57.582 56.287 -0.010 0.000 0.952 350 K CB -1.225 31.275 32.500 -0.001 0.000 0.729 350 K HN 0.479 nan 8.250 nan 0.000 0.446 351 R N 0.678 121.151 120.500 -0.045 0.000 2.075 351 R HA 0.281 4.621 4.340 -0.000 0.000 0.230 351 R C 2.845 179.129 176.300 -0.027 0.000 1.140 351 R CA 2.133 58.212 56.100 -0.034 0.000 0.928 351 R CB -1.562 28.710 30.300 -0.046 0.000 0.834 351 R HN 0.794 nan 8.270 nan 0.000 0.429 352 A N 0.618 123.416 122.820 -0.036 0.000 1.829 352 A HA 0.350 4.670 4.320 -0.000 0.000 0.216 352 A C 2.212 179.786 177.584 -0.016 0.000 1.207 352 A CA 2.388 54.407 52.037 -0.029 0.000 0.622 352 A CB -1.402 17.575 19.000 -0.038 0.000 0.846 352 A HN 1.453 nan 8.150 nan 0.000 0.447 353 L N 0.000 121.214 121.223 -0.015 0.000 2.949 353 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 353 L CA 0.000 54.842 54.840 0.004 0.000 0.813 353 L CB 0.000 42.066 42.059 0.012 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502