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 2buj_1_B DATA FIRST_RESID 4 DATA SEQUENCE ENLYFQGHMV IIDNKHYLFI QKLGEGGFSY VDLVEGLHDG HFYALKRILC DATA SEQUENCE HEQQDREEAQ READMHRLFN HPNILRLVAY CLREXXXXHE AWLLLPFFKR DATA SEQUENCE GTLWNEIERL KDKGNFLTED QILWLLLGIC RGLEAIHAKG YAHRDLKPTN DATA SEQUENCE ILLGDEGQPV LMDLGSMNQA CIHVEGSRQA LTLQDWAAQR CTISYRAPEL DATA SEQUENCE FSVQSHCVID ERTDVWSLGC VLYAMMFGEG PYDMVFQKGD SVALAVQNQL DATA SEQUENCE XXXXSPRHSS ALWQLLNSMM TVDPHQRPHI PLLLSQLEAL QPPA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.759 176.600 0.265 0.000 1.382 4 E CA 0.000 56.564 56.400 0.274 0.000 0.976 4 E CB 0.000 29.768 29.700 0.114 0.000 0.812 5 N N 1.885 120.672 118.700 0.145 0.000 2.383 5 N HA 0.013 4.754 4.740 0.002 0.000 0.192 5 N C 0.790 176.363 175.510 0.105 0.000 1.141 5 N CA 0.524 53.646 53.050 0.120 0.000 0.851 5 N CB 0.321 38.854 38.487 0.078 0.000 0.976 5 N HN 0.133 nan 8.380 nan 0.000 0.465 6 L N -0.172 121.092 121.223 0.068 0.000 2.446 6 L HA 0.247 4.588 4.340 0.002 0.000 0.219 6 L C 0.237 177.081 176.870 -0.043 0.000 1.116 6 L CA 0.263 55.098 54.840 -0.009 0.000 0.844 6 L CB -0.710 41.291 42.059 -0.096 0.000 0.970 6 L HN 0.035 nan 8.230 nan 0.000 0.457 7 Y N -0.458 119.848 120.300 0.011 0.000 2.385 7 Y HA 0.258 4.809 4.550 0.000 0.000 0.346 7 Y C 0.283 176.203 175.900 0.033 0.000 1.270 7 Y CA -0.353 57.701 58.100 -0.077 0.000 1.472 7 Y CB 0.277 38.662 38.460 -0.124 0.000 1.354 7 Y HN 0.002 nan 8.280 nan 0.000 0.611 8 F N -2.131 117.916 119.950 0.162 0.000 2.576 8 F HA 0.568 5.096 4.527 0.001 0.000 0.313 8 F C -0.698 175.134 175.800 0.054 0.000 1.078 8 F CA -1.434 56.617 58.000 0.084 0.000 0.921 8 F CB 0.881 39.910 39.000 0.047 0.000 1.232 8 F HN 0.221 nan 8.300 nan 0.000 0.459 9 Q N 0.831 120.763 119.800 0.219 0.000 2.340 9 Q HA 0.693 5.035 4.340 0.002 0.000 0.249 9 Q C -0.157 175.905 176.000 0.104 0.000 0.957 9 Q CA 0.095 55.935 55.803 0.062 0.000 0.882 9 Q CB 1.066 29.816 28.738 0.020 0.000 1.235 9 Q HN 1.364 nan 8.270 nan 0.000 0.439 10 G N 1.153 109.920 108.800 -0.055 0.000 2.698 10 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 10 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 10 G C -1.850 172.917 174.900 -0.221 0.000 1.437 10 G CA -0.725 44.361 45.100 -0.022 0.000 0.852 10 G HN 0.803 nan 8.290 nan 0.000 0.499 11 H N -0.006 119.169 119.070 0.176 0.000 2.476 11 H HA 0.684 5.241 4.556 0.002 0.000 0.328 11 H C 0.367 175.802 175.328 0.179 0.000 1.073 11 H CA -0.205 55.928 56.048 0.141 0.000 1.229 11 H CB 1.835 31.652 29.762 0.092 0.000 1.432 11 H HN 0.362 nan 8.280 nan 0.000 0.477 12 M N 2.007 121.761 119.600 0.256 0.000 2.755 12 M HA 0.638 5.119 4.480 0.002 0.000 0.298 12 M C -1.234 175.201 176.300 0.225 0.000 1.251 12 M CA -1.032 54.412 55.300 0.240 0.000 0.817 12 M CB 2.808 35.541 32.600 0.221 0.000 1.760 12 M HN 0.322 nan 8.290 nan 0.000 0.473 13 V N 1.363 121.418 119.914 0.234 0.000 3.000 13 V HA 0.510 4.631 4.120 0.002 0.000 0.300 13 V C -1.502 174.704 176.094 0.187 0.000 1.251 13 V CA -0.657 61.782 62.300 0.231 0.000 0.972 13 V CB 2.723 34.697 31.823 0.252 0.000 1.065 13 V HN 0.633 nan 8.190 nan 0.000 0.431 14 I N 5.554 126.176 120.570 0.087 0.000 2.377 14 I HA 0.577 4.748 4.170 0.002 0.000 0.293 14 I C -0.849 175.338 176.117 0.118 0.000 0.987 14 I CA -0.489 60.793 61.300 -0.029 0.000 1.185 14 I CB 1.623 39.480 38.000 -0.237 0.000 1.341 14 I HN 0.378 nan 8.210 nan 0.000 0.455 15 I N 5.015 125.698 120.570 0.188 0.000 2.512 15 I HA 0.228 4.399 4.170 0.002 0.000 0.287 15 I C -0.892 175.291 176.117 0.110 0.000 1.069 15 I CA -0.554 60.834 61.300 0.148 0.000 1.056 15 I CB 1.807 39.869 38.000 0.103 0.000 1.229 15 I HN 0.526 nan 8.210 nan 0.000 0.429 16 D N 5.326 125.750 120.400 0.039 0.000 2.740 16 D HA -0.229 4.412 4.640 0.002 0.000 0.231 16 D C 0.380 176.677 176.300 -0.005 0.000 1.194 16 D CA 0.933 54.942 54.000 0.015 0.000 0.673 16 D CB -0.932 39.883 40.800 0.024 0.000 0.995 16 D HN 0.737 nan 8.370 nan 0.000 0.411 17 N N -1.873 116.814 118.700 -0.023 0.000 2.936 17 N HA -0.227 4.514 4.740 0.002 0.000 0.236 17 N C -0.343 175.131 175.510 -0.060 0.000 0.930 17 N CA 1.449 54.473 53.050 -0.043 0.000 0.966 17 N CB -0.566 37.903 38.487 -0.030 0.000 1.090 17 N HN 0.559 nan 8.380 nan 0.000 0.592 18 K N 0.137 120.495 120.400 -0.070 0.000 2.207 18 K HA 0.420 4.741 4.320 0.002 0.000 0.255 18 K C -0.650 175.868 176.600 -0.136 0.000 0.941 18 K CA -0.595 55.593 56.287 -0.165 0.000 0.825 18 K CB 1.152 33.383 32.500 -0.448 0.000 1.119 18 K HN 0.123 nan 8.250 nan 0.000 0.430 19 H N 0.697 119.639 119.070 -0.212 0.000 2.487 19 H HA 0.319 4.876 4.556 0.002 0.000 0.333 19 H C -1.142 174.013 175.328 -0.288 0.000 1.114 19 H CA 0.123 56.113 56.048 -0.098 0.000 1.310 19 H CB 0.574 30.312 29.762 -0.040 0.000 1.462 19 H HN 0.373 nan 8.280 nan 0.000 0.516 20 Y N 1.150 121.564 120.300 0.191 0.000 2.442 20 Y HA 0.285 4.836 4.550 0.002 0.000 0.344 20 Y C -0.871 175.120 175.900 0.153 0.000 0.976 20 Y CA -1.029 57.157 58.100 0.143 0.000 1.040 20 Y CB 1.560 40.070 38.460 0.084 0.000 1.228 20 Y HN 0.417 nan 8.280 nan 0.000 0.451 21 L N 4.104 125.485 121.223 0.262 0.000 2.295 21 L HA 0.502 4.843 4.340 0.002 0.000 0.285 21 L C -0.897 176.127 176.870 0.257 0.000 1.035 21 L CA -0.604 54.379 54.840 0.239 0.000 0.806 21 L CB 0.365 42.527 42.059 0.171 0.000 1.214 21 L HN 0.556 nan 8.230 nan 0.000 0.426 22 F N 5.906 125.946 119.950 0.150 0.000 2.543 22 F HA 0.215 4.743 4.527 0.001 0.000 0.375 22 F C 0.617 176.488 175.800 0.118 0.000 1.075 22 F CA -0.017 58.052 58.000 0.116 0.000 1.225 22 F CB 0.521 39.585 39.000 0.106 0.000 1.099 22 F HN 0.468 nan 8.300 nan 0.000 0.561 23 I N 3.385 123.566 120.570 -0.649 0.000 2.900 23 I HA 0.076 4.247 4.170 0.002 0.000 0.251 23 I C 0.122 175.716 176.117 -0.872 0.000 1.102 23 I CA 0.864 61.856 61.300 -0.514 0.000 1.457 23 I CB -1.032 36.835 38.000 -0.222 0.000 1.285 23 I HN 0.687 nan 8.210 nan 0.000 0.459 24 Q N 0.051 119.222 119.800 -1.048 0.000 2.647 24 Q HA 0.499 4.840 4.340 0.002 0.000 0.283 24 Q C -0.723 175.115 176.000 -0.270 0.000 0.943 24 Q CA -0.916 54.521 55.803 -0.609 0.000 0.813 24 Q CB 1.380 29.979 28.738 -0.232 0.000 1.477 24 Q HN 0.026 nan 8.270 nan 0.000 0.393 25 K N 1.675 122.135 120.400 0.101 0.000 2.451 25 K HA 0.282 4.603 4.320 0.002 0.000 0.280 25 K C 0.259 176.908 176.600 0.082 0.000 1.020 25 K CA 0.166 56.547 56.287 0.157 0.000 1.008 25 K CB -0.150 32.449 32.500 0.164 0.000 0.917 25 K HN 0.598 nan 8.250 nan 0.000 0.478 26 L N 0.876 122.160 121.223 0.100 0.000 2.200 26 L HA 0.323 4.664 4.340 0.002 0.000 0.200 26 L C 1.379 178.313 176.870 0.107 0.000 1.072 26 L CA 1.073 55.974 54.840 0.101 0.000 0.787 26 L CB 0.356 42.494 42.059 0.133 0.000 0.957 26 L HN 0.971 nan 8.230 nan 0.000 0.459 27 G N -0.975 107.900 108.800 0.125 0.000 2.428 27 G HA2 0.395 4.356 3.960 0.002 0.000 0.304 27 G HA3 0.395 4.356 3.960 0.002 0.000 0.304 27 G C -1.817 173.166 174.900 0.137 0.000 1.303 27 G CA -0.578 44.591 45.100 0.114 0.000 0.825 27 G HN -0.028 nan 8.290 nan 0.000 0.484 28 E N -1.039 119.219 120.200 0.096 0.000 2.314 28 E HA 0.566 4.918 4.350 0.002 0.000 0.272 28 E C 0.144 176.754 176.600 0.017 0.000 0.884 28 E CA -0.716 55.721 56.400 0.061 0.000 0.753 28 E CB 2.531 32.257 29.700 0.043 0.000 1.213 28 E HN 0.708 nan 8.360 nan 0.000 0.432 29 G N 0.704 109.499 108.800 -0.010 0.000 2.849 29 G HA2 0.399 4.360 3.960 0.002 0.000 0.174 29 G HA3 0.399 4.360 3.960 0.002 0.000 0.174 29 G C 0.680 175.549 174.900 -0.052 0.000 1.370 29 G CA 0.155 45.250 45.100 -0.009 0.000 1.040 29 G HN 0.511 nan 8.290 nan 0.000 0.582 30 G N -0.835 107.948 108.800 -0.028 0.000 2.456 30 G HA2 0.069 4.030 3.960 0.002 0.000 0.213 30 G HA3 0.069 4.030 3.960 0.002 0.000 0.213 30 G C 0.526 175.337 174.900 -0.150 0.000 1.215 30 G CA 0.211 45.276 45.100 -0.058 0.000 0.805 30 G HN 0.287 nan 8.290 nan 0.000 0.537 31 F N 1.625 121.528 119.950 -0.078 0.000 2.908 31 F HA 0.420 4.948 4.527 0.002 0.000 0.328 31 F C 0.560 176.269 175.800 -0.151 0.000 1.211 31 F CA -0.465 57.469 58.000 -0.109 0.000 1.291 31 F CB 0.909 39.872 39.000 -0.061 0.000 0.962 31 F HN 0.185 nan 8.300 nan 0.000 0.505 32 S N -1.421 114.234 115.700 -0.076 0.000 2.569 32 S HA 0.628 5.099 4.470 0.002 0.000 0.280 32 S C -1.175 173.283 174.600 -0.237 0.000 1.111 32 S CA -0.569 57.571 58.200 -0.099 0.000 0.887 32 S CB 1.423 64.648 63.200 0.042 0.000 1.095 32 S HN 0.122 nan 8.310 nan 0.000 0.476 33 Y N 0.438 120.787 120.300 0.082 0.000 2.387 33 Y HA 0.660 5.211 4.550 0.002 0.000 0.336 33 Y C -0.254 175.678 175.900 0.052 0.000 1.067 33 Y CA -1.069 57.068 58.100 0.061 0.000 1.114 33 Y CB 2.013 40.504 38.460 0.052 0.000 1.208 33 Y HN 0.545 nan 8.280 nan 0.000 0.458 34 V N 3.414 123.470 119.914 0.237 0.000 2.407 34 V HA 0.305 4.426 4.120 0.002 0.000 0.291 34 V C -0.897 175.292 176.094 0.158 0.000 1.018 34 V CA -0.838 61.557 62.300 0.159 0.000 0.842 34 V CB 1.311 33.217 31.823 0.139 0.000 0.996 34 V HN 0.707 nan 8.190 nan 0.000 0.426 35 D N 2.966 123.443 120.400 0.128 0.000 2.228 35 D HA 0.547 5.188 4.640 0.002 0.000 0.247 35 D C -0.535 175.818 176.300 0.088 0.000 0.995 35 D CA -0.424 53.666 54.000 0.151 0.000 0.903 35 D CB 2.589 43.532 40.800 0.238 0.000 1.205 35 D HN 0.381 nan 8.370 nan 0.000 0.459 36 L N 2.204 123.424 121.223 -0.004 0.000 2.276 36 L HA 0.461 4.802 4.340 0.002 0.000 0.286 36 L C -0.722 176.125 176.870 -0.038 0.000 1.061 36 L CA -0.434 54.384 54.840 -0.037 0.000 0.807 36 L CB 1.027 42.994 42.059 -0.154 0.000 1.177 36 L HN 0.242 nan 8.230 nan 0.000 0.429 37 V N 1.688 121.665 119.914 0.105 0.000 2.962 37 V HA 0.660 4.782 4.120 0.002 0.000 0.313 37 V C -0.746 175.498 176.094 0.250 0.000 1.099 37 V CA -0.801 61.602 62.300 0.172 0.000 0.971 37 V CB 1.773 33.717 31.823 0.201 0.000 1.028 37 V HN 0.864 nan 8.190 nan 0.000 0.430 38 E N 2.051 122.345 120.200 0.158 0.000 2.166 38 E HA 0.613 4.964 4.350 0.002 0.000 0.275 38 E C 0.164 176.820 176.600 0.095 0.000 0.941 38 E CA -0.628 55.734 56.400 -0.064 0.000 0.784 38 E CB 1.757 31.293 29.700 -0.273 0.000 1.115 38 E HN 1.217 nan 8.360 nan 0.000 0.399 39 G N 4.456 113.310 108.800 0.088 0.000 2.360 39 G HA2 0.155 4.116 3.960 0.002 0.000 0.279 39 G HA3 0.155 4.116 3.960 0.002 0.000 0.279 39 G C 0.680 175.374 174.900 -0.343 0.000 1.189 39 G CA -0.330 44.663 45.100 -0.179 0.000 0.941 39 G HN 0.641 nan 8.290 nan 0.000 0.445 40 L N 2.723 123.814 121.223 -0.220 0.000 2.610 40 L HA 0.024 4.365 4.340 0.002 0.000 0.232 40 L C 2.179 178.971 176.870 -0.129 0.000 1.149 40 L CA 0.355 55.114 54.840 -0.135 0.000 0.872 40 L CB -0.266 41.761 42.059 -0.052 0.000 0.992 40 L HN 0.799 nan 8.230 nan 0.000 0.447 41 H N -1.444 117.517 119.070 -0.182 0.000 2.553 41 H HA 0.058 4.615 4.556 0.002 0.000 0.276 41 H C 0.747 175.986 175.328 -0.149 0.000 0.979 41 H CA 0.974 56.932 56.048 -0.150 0.000 1.268 41 H CB 0.235 29.907 29.762 -0.151 0.000 1.450 41 H HN 0.428 nan 8.280 nan 0.000 0.527 42 D N -1.189 118.796 120.400 -0.690 0.000 2.514 42 D HA 0.131 4.773 4.640 0.002 0.000 0.225 42 D C 1.637 177.640 176.300 -0.495 0.000 1.159 42 D CA 0.494 54.148 54.000 -0.578 0.000 0.823 42 D CB 0.009 40.360 40.800 -0.748 0.000 1.097 42 D HN 0.427 nan 8.370 nan 0.000 0.519 43 G N 0.126 108.697 108.800 -0.382 0.000 2.189 43 G HA2 -0.312 3.649 3.960 0.002 0.000 0.267 43 G HA3 -0.312 3.649 3.960 0.002 0.000 0.267 43 G C 0.057 174.805 174.900 -0.252 0.000 0.975 43 G CA 0.568 45.508 45.100 -0.266 0.000 0.644 43 G HN 0.615 nan 8.290 nan 0.000 0.537 44 H N -1.265 117.594 119.070 -0.352 0.000 2.505 44 H HA 0.574 5.131 4.556 0.002 0.000 0.355 44 H C -0.043 174.964 175.328 -0.535 0.000 1.179 44 H CA -0.556 55.265 56.048 -0.378 0.000 1.343 44 H CB 0.684 30.274 29.762 -0.286 0.000 1.501 44 H HN 0.123 nan 8.280 nan 0.000 0.569 45 F N 0.592 120.400 119.950 -0.237 0.000 2.432 45 F HA 0.336 4.864 4.527 0.002 0.000 0.329 45 F C -0.599 174.934 175.800 -0.445 0.000 1.076 45 F CA -0.439 57.387 58.000 -0.290 0.000 1.018 45 F CB 0.972 39.632 39.000 -0.567 0.000 1.201 45 F HN 0.397 nan 8.300 nan 0.000 0.489 46 Y N 0.034 120.461 120.300 0.212 0.000 2.562 46 Y HA 0.630 5.181 4.550 0.002 0.000 0.345 46 Y C -0.464 175.547 175.900 0.185 0.000 1.045 46 Y CA -1.644 56.580 58.100 0.207 0.000 1.028 46 Y CB 1.709 40.247 38.460 0.130 0.000 1.297 46 Y HN 0.622 nan 8.280 nan 0.000 0.463 47 A N 2.383 125.428 122.820 0.374 0.000 2.260 47 A HA 0.631 4.953 4.320 0.002 0.000 0.308 47 A C -1.494 176.187 177.584 0.161 0.000 1.254 47 A CA -0.457 51.740 52.037 0.266 0.000 0.874 47 A CB 0.300 19.474 19.000 0.290 0.000 1.153 47 A HN 0.612 nan 8.150 nan 0.000 0.527 48 L N 2.692 123.955 121.223 0.067 0.000 2.280 48 L HA 0.484 4.825 4.340 0.002 0.000 0.287 48 L C 0.027 176.870 176.870 -0.045 0.000 1.023 48 L CA -0.180 54.622 54.840 -0.063 0.000 0.819 48 L CB 1.043 42.973 42.059 -0.215 0.000 1.212 48 L HN 0.642 nan 8.230 nan 0.000 0.420 49 K N 5.511 125.907 120.400 -0.007 0.000 2.211 49 K HA 0.488 4.809 4.320 0.002 0.000 0.275 49 K C -0.801 175.827 176.600 0.047 0.000 1.024 49 K CA -0.492 55.825 56.287 0.050 0.000 0.887 49 K CB 0.605 33.160 32.500 0.091 0.000 1.084 49 K HN 0.648 nan 8.250 nan 0.000 0.463 50 R N 5.163 125.717 120.500 0.090 0.000 2.360 50 R HA 0.393 4.734 4.340 0.002 0.000 0.318 50 R C -0.615 175.833 176.300 0.247 0.000 0.950 50 R CA -0.616 55.599 56.100 0.191 0.000 0.837 50 R CB 1.071 31.461 30.300 0.150 0.000 1.165 50 R HN 0.544 nan 8.270 nan 0.000 0.458 51 I N 4.635 125.369 120.570 0.274 0.000 2.377 51 I HA 0.297 4.468 4.170 0.002 0.000 0.293 51 I C 0.091 176.323 176.117 0.192 0.000 0.987 51 I CA -0.783 60.634 61.300 0.194 0.000 1.185 51 I CB 1.455 39.558 38.000 0.172 0.000 1.341 51 I HN 0.320 nan 8.210 nan 0.000 0.455 52 L N 5.483 126.799 121.223 0.155 0.000 2.292 52 L HA 0.379 4.720 4.340 0.002 0.000 0.284 52 L C -0.639 176.230 176.870 -0.000 0.000 1.065 52 L CA -0.480 54.434 54.840 0.123 0.000 0.806 52 L CB 1.103 43.257 42.059 0.158 0.000 1.175 52 L HN 0.663 nan 8.230 nan 0.000 0.431 53 C N 0.825 120.105 119.300 -0.033 0.000 3.169 53 C HA 0.138 4.599 4.460 0.002 0.000 0.232 53 C C 1.550 176.426 174.990 -0.190 0.000 1.316 53 C CA -0.611 58.352 59.018 -0.093 0.000 1.545 53 C CB -0.893 26.839 27.740 -0.013 0.000 1.785 53 C HN 0.836 nan 8.230 nan 0.000 0.454 54 H N -0.967 117.932 119.070 -0.286 0.000 2.563 54 H HA 0.294 4.851 4.556 0.002 0.000 0.272 54 H C 0.968 176.188 175.328 -0.181 0.000 1.005 54 H CA 1.106 56.947 56.048 -0.345 0.000 1.171 54 H CB -0.020 29.574 29.762 -0.279 0.000 1.351 54 H HN 0.929 nan 8.280 nan 0.000 0.602 55 E N -0.270 119.845 120.200 -0.141 0.000 2.460 55 E HA 0.501 4.852 4.350 0.002 0.000 0.277 55 E C 0.659 177.224 176.600 -0.059 0.000 1.010 55 E CA -0.127 56.221 56.400 -0.087 0.000 0.838 55 E CB 0.407 30.049 29.700 -0.097 0.000 1.448 55 E HN 0.140 nan 8.360 nan 0.000 0.462 56 Q N -0.512 119.264 119.800 -0.039 0.000 2.020 56 Q HA -0.025 4.316 4.340 0.002 0.000 0.198 56 Q C 2.424 178.409 176.000 -0.025 0.000 0.974 56 Q CA 3.815 59.605 55.803 -0.022 0.000 0.829 56 Q CB -0.710 28.020 28.738 -0.013 0.000 0.894 56 Q HN 0.954 nan 8.270 nan 0.000 0.433 57 Q N 0.433 120.212 119.800 -0.034 0.000 2.439 57 Q HA -0.146 4.195 4.340 0.002 0.000 0.211 57 Q C 1.375 177.349 176.000 -0.043 0.000 0.978 57 Q CA 1.886 57.670 55.803 -0.032 0.000 0.897 57 Q CB -0.775 27.943 28.738 -0.033 0.000 0.956 57 Q HN 0.748 nan 8.270 nan 0.000 0.483 58 D N -0.610 119.748 120.400 -0.069 0.000 2.149 58 D HA 0.006 4.647 4.640 0.002 0.000 0.206 58 D C 1.943 178.229 176.300 -0.022 0.000 0.967 58 D CA 0.786 54.736 54.000 -0.083 0.000 0.848 58 D CB -0.198 40.511 40.800 -0.152 0.000 0.998 58 D HN 0.463 nan 8.370 nan 0.000 0.474 59 R N 0.612 121.107 120.500 -0.008 0.000 2.096 59 R HA -0.158 4.183 4.340 0.002 0.000 0.240 59 R C 2.272 178.601 176.300 0.047 0.000 1.139 59 R CA 1.460 57.578 56.100 0.031 0.000 0.952 59 R CB -0.120 30.194 30.300 0.023 0.000 0.854 59 R HN 0.098 nan 8.270 nan 0.000 0.436 60 E N 0.034 120.248 120.200 0.024 0.000 2.152 60 E HA -0.153 4.198 4.350 0.002 0.000 0.192 60 E C 1.621 178.235 176.600 0.023 0.000 0.983 60 E CA 1.361 57.775 56.400 0.024 0.000 0.818 60 E CB 0.061 29.768 29.700 0.012 0.000 0.758 60 E HN 0.653 nan 8.360 nan 0.000 0.467 61 E N -0.270 119.942 120.200 0.021 0.000 2.478 61 E HA 0.176 4.527 4.350 0.002 0.000 0.194 61 E C 1.861 178.483 176.600 0.038 0.000 1.045 61 E CA 0.700 57.115 56.400 0.026 0.000 0.868 61 E CB 0.166 29.881 29.700 0.025 0.000 0.885 61 E HN 0.280 nan 8.360 nan 0.000 0.505 62 A N 0.829 123.683 122.820 0.058 0.000 1.970 62 A HA -0.085 4.236 4.320 0.002 0.000 0.216 62 A C 2.226 179.836 177.584 0.042 0.000 1.170 62 A CA 0.697 52.795 52.037 0.101 0.000 0.645 62 A CB -0.225 18.877 19.000 0.171 0.000 0.816 62 A HN 0.159 nan 8.150 nan 0.000 0.447 63 Q N -0.137 119.675 119.800 0.020 0.000 2.084 63 Q HA -0.171 4.171 4.340 0.002 0.000 0.202 63 Q C 2.258 178.184 176.000 -0.124 0.000 0.978 63 Q CA 1.558 57.297 55.803 -0.107 0.000 0.844 63 Q CB -0.358 28.367 28.738 -0.021 0.000 0.898 63 Q HN 0.734 nan 8.270 nan 0.000 0.426 64 R N 0.535 121.009 120.500 -0.044 0.000 2.081 64 R HA -0.164 4.177 4.340 0.002 0.000 0.235 64 R C 2.020 178.302 176.300 -0.030 0.000 1.131 64 R CA 1.685 57.767 56.100 -0.030 0.000 0.960 64 R CB -0.087 30.216 30.300 0.004 0.000 0.856 64 R HN 0.289 nan 8.270 nan 0.000 0.436 65 E N -0.238 119.962 120.200 0.001 0.000 2.031 65 E HA -0.194 4.158 4.350 0.002 0.000 0.193 65 E C 1.840 178.516 176.600 0.126 0.000 0.994 65 E CA 1.287 57.729 56.400 0.071 0.000 0.800 65 E CB -0.142 29.621 29.700 0.105 0.000 0.752 65 E HN 0.447 nan 8.360 nan 0.000 0.447 66 A N 1.796 124.579 122.820 -0.062 0.000 1.873 66 A HA -0.265 4.056 4.320 0.002 0.000 0.218 66 A C 1.817 179.344 177.584 -0.095 0.000 1.193 66 A CA 2.320 54.236 52.037 -0.202 0.000 0.629 66 A CB -0.898 17.606 19.000 -0.828 0.000 0.826 66 A HN 0.572 nan 8.150 nan 0.000 0.447 67 D N -1.566 118.753 120.400 -0.135 0.000 2.317 67 D HA -0.042 4.599 4.640 0.002 0.000 0.211 67 D C 1.539 177.787 176.300 -0.088 0.000 0.966 67 D CA 1.058 55.000 54.000 -0.096 0.000 0.876 67 D CB -0.424 40.315 40.800 -0.101 0.000 0.927 67 D HN 0.352 nan 8.370 nan 0.000 0.519 68 M N -0.073 119.485 119.600 -0.071 0.000 2.132 68 M HA -0.071 4.410 4.480 0.002 0.000 0.263 68 M C 1.587 177.857 176.300 -0.050 0.000 1.065 68 M CA 1.593 56.814 55.300 -0.132 0.000 1.122 68 M CB -0.315 32.198 32.600 -0.145 0.000 1.365 68 M HN 0.021 nan 8.290 nan 0.000 0.411 69 H N -0.889 118.191 119.070 0.017 0.000 2.352 69 H HA -0.040 4.517 4.556 0.002 0.000 0.299 69 H C 1.764 177.135 175.328 0.072 0.000 1.097 69 H CA 1.792 57.904 56.048 0.106 0.000 1.311 69 H CB -0.103 29.710 29.762 0.085 0.000 1.377 69 H HN 0.324 nan 8.280 nan 0.000 0.504 70 R N 0.622 121.181 120.500 0.099 0.000 2.323 70 R HA -0.007 4.334 4.340 0.002 0.000 0.198 70 R C 0.733 176.979 176.300 -0.091 0.000 0.988 70 R CA 0.387 56.503 56.100 0.026 0.000 1.041 70 R CB 0.080 30.382 30.300 0.004 0.000 0.926 70 R HN 0.292 nan 8.270 nan 0.000 0.476 71 L N -2.030 119.018 121.223 -0.292 0.000 2.591 71 L HA 0.263 4.604 4.340 0.002 0.000 0.228 71 L C -0.049 176.463 176.870 -0.597 0.000 1.133 71 L CA 0.729 55.279 54.840 -0.484 0.000 0.880 71 L CB -0.309 41.386 42.059 -0.606 0.000 1.033 71 L HN -0.186 nan 8.230 nan 0.000 0.450 72 F N -0.079 119.895 119.950 0.040 0.000 2.520 72 F HA 0.529 5.057 4.527 0.002 0.000 0.322 72 F C 0.304 176.164 175.800 0.100 0.000 1.103 72 F CA -0.932 57.107 58.000 0.064 0.000 0.926 72 F CB 1.386 40.407 39.000 0.034 0.000 1.154 72 F HN -0.177 nan 8.300 nan 0.000 0.453 73 N N 2.130 121.010 118.700 0.301 0.000 2.804 73 N HA 0.140 4.881 4.740 0.002 0.000 0.251 73 N C -1.726 173.929 175.510 0.242 0.000 1.250 73 N CA -0.236 52.950 53.050 0.227 0.000 0.820 73 N CB 0.198 38.773 38.487 0.147 0.000 1.156 73 N HN 0.639 nan 8.380 nan 0.000 0.512 74 H N 2.458 121.609 119.070 0.136 0.000 2.856 74 H HA 0.337 4.894 4.556 0.002 0.000 0.355 74 H C -2.116 173.253 175.328 0.069 0.000 1.079 74 H CA -1.503 54.599 56.048 0.090 0.000 1.240 74 H CB 2.515 32.318 29.762 0.067 0.000 1.701 74 H HN 0.228 nan 8.280 nan 0.000 0.527 75 P HA -0.081 nan 4.420 nan 0.000 0.219 75 P C 0.161 177.543 177.300 0.136 0.000 1.146 75 P CA 1.208 64.321 63.100 0.021 0.000 0.808 75 P CB 0.380 32.030 31.700 -0.084 0.000 0.779 76 N N -1.059 117.828 118.700 0.313 0.000 2.235 76 N HA 0.212 4.954 4.740 0.002 0.000 0.209 76 N C 0.048 175.612 175.510 0.090 0.000 1.122 76 N CA -0.048 53.126 53.050 0.206 0.000 0.845 76 N CB 0.144 38.760 38.487 0.215 0.000 1.004 76 N HN 0.165 nan 8.380 nan 0.000 0.499 77 I N 0.935 121.581 120.570 0.126 0.000 2.533 77 I HA 0.196 4.368 4.170 0.002 0.000 0.290 77 I C -0.862 175.325 176.117 0.117 0.000 1.056 77 I CA -1.185 60.118 61.300 0.005 0.000 1.057 77 I CB 2.195 40.087 38.000 -0.180 0.000 1.240 77 I HN -0.090 nan 8.210 nan 0.000 0.423 78 L N 7.528 128.820 121.223 0.115 0.000 2.534 78 L HA 0.169 4.511 4.340 0.002 0.000 0.271 78 L C 0.629 177.703 176.870 0.339 0.000 1.178 78 L CA 0.426 55.410 54.840 0.239 0.000 0.907 78 L CB 0.021 42.221 42.059 0.235 0.000 1.164 78 L HN 0.622 nan 8.230 nan 0.000 0.482 79 R N 4.082 124.771 120.500 0.316 0.000 2.528 79 R HA 0.561 4.902 4.340 0.002 0.000 0.271 79 R C -0.941 175.512 176.300 0.256 0.000 1.056 79 R CA -0.959 55.316 56.100 0.292 0.000 1.117 79 R CB 0.710 31.147 30.300 0.228 0.000 1.085 79 R HN 0.558 nan 8.270 nan 0.000 0.530 80 L N 3.191 124.531 121.223 0.195 0.000 2.280 80 L HA 0.201 4.542 4.340 0.002 0.000 0.287 80 L C 0.369 177.310 176.870 0.119 0.000 1.023 80 L CA -0.277 54.615 54.840 0.087 0.000 0.819 80 L CB 1.948 44.023 42.059 0.027 0.000 1.212 80 L HN 0.722 nan 8.230 nan 0.000 0.420 81 V N 4.394 124.382 119.914 0.123 0.000 2.488 81 V HA 0.321 4.442 4.120 0.002 0.000 0.246 81 V C 0.915 177.056 176.094 0.079 0.000 1.046 81 V CA 1.240 63.613 62.300 0.122 0.000 1.053 81 V CB -0.621 31.285 31.823 0.138 0.000 0.679 81 V HN 0.902 nan 8.190 nan 0.000 0.458 82 A N -1.580 121.280 122.820 0.068 0.000 2.605 82 A HA 0.687 5.008 4.320 0.002 0.000 0.294 82 A C -2.059 175.621 177.584 0.160 0.000 1.062 82 A CA -0.391 51.697 52.037 0.086 0.000 0.682 82 A CB 1.316 20.332 19.000 0.027 0.000 1.278 82 A HN 0.158 nan 8.150 nan 0.000 0.410 83 Y N 0.768 121.086 120.300 0.030 0.000 2.421 83 Y HA 0.613 5.165 4.550 0.002 0.000 0.339 83 Y C -0.262 175.664 175.900 0.042 0.000 0.996 83 Y CA -0.572 57.556 58.100 0.046 0.000 1.046 83 Y CB 1.748 40.227 38.460 0.031 0.000 1.226 83 Y HN 1.579 nan 8.280 nan 0.000 0.445 84 C N 4.731 123.675 119.300 -0.593 0.000 3.332 84 C HA 0.849 5.310 4.460 0.002 0.000 0.329 84 C C -1.748 172.829 174.990 -0.689 0.000 1.434 84 C CA -1.378 57.301 59.018 -0.566 0.000 1.314 84 C CB 1.187 28.767 27.740 -0.266 0.000 1.664 84 C HN 0.909 nan 8.230 nan 0.000 0.457 85 L N 1.377 122.290 121.223 -0.518 0.000 2.342 85 L HA 0.791 5.132 4.340 0.002 0.000 0.271 85 L C -0.260 176.320 176.870 -0.483 0.000 1.008 85 L CA -0.586 53.988 54.840 -0.443 0.000 0.818 85 L CB 1.635 43.533 42.059 -0.268 0.000 1.296 85 L HN 0.697 nan 8.230 nan 0.000 0.427 86 R N 1.495 121.688 120.500 -0.512 0.000 2.673 86 R HA 0.652 4.993 4.340 0.002 0.000 0.281 86 R C -1.091 175.040 176.300 -0.282 0.000 0.991 86 R CA -0.846 54.955 56.100 -0.499 0.000 0.896 86 R CB 2.635 32.414 30.300 -0.869 0.000 1.201 86 R HN 0.528 nan 8.270 nan 0.000 0.457 93 E N 1.056 121.294 120.200 0.064 0.000 2.340 93 E HA 0.828 5.179 4.350 0.002 0.000 0.273 93 E C -0.877 175.688 176.600 -0.058 0.000 0.891 93 E CA -1.369 55.075 56.400 0.074 0.000 0.757 93 E CB 2.944 32.759 29.700 0.192 0.000 1.231 93 E HN 0.596 nan 8.360 nan 0.000 0.439 94 A N 2.269 125.142 122.820 0.088 0.000 2.330 94 A HA 0.620 4.941 4.320 0.002 0.000 0.327 94 A C -1.680 176.103 177.584 0.332 0.000 1.155 94 A CA -0.550 51.520 52.037 0.055 0.000 0.803 94 A CB 0.620 19.705 19.000 0.141 0.000 1.208 94 A HN 0.453 nan 8.150 nan 0.000 0.477 95 W N 1.839 123.077 121.300 -0.104 0.000 2.587 95 W HA 0.647 5.307 4.660 0.001 0.000 0.324 95 W C -1.030 175.493 176.519 0.007 0.000 1.040 95 W CA -1.021 56.298 57.345 -0.043 0.000 1.222 95 W CB 1.455 30.861 29.460 -0.090 0.000 1.381 95 W HN 0.450 nan 8.180 nan 0.000 0.483 96 L N 4.770 126.145 121.223 0.254 0.000 2.349 96 L HA 0.411 4.752 4.340 0.002 0.000 0.278 96 L C -0.544 176.368 176.870 0.069 0.000 0.996 96 L CA -0.990 53.959 54.840 0.182 0.000 0.825 96 L CB 1.461 43.594 42.059 0.123 0.000 1.243 96 L HN 0.097 nan 8.230 nan 0.000 0.412 97 L N 5.092 126.336 121.223 0.036 0.000 2.265 97 L HA 0.561 4.902 4.340 0.002 0.000 0.288 97 L C -0.764 176.146 176.870 0.068 0.000 1.058 97 L CA 0.221 55.045 54.840 -0.027 0.000 0.809 97 L CB 0.718 42.665 42.059 -0.188 0.000 1.179 97 L HN 0.429 nan 8.230 nan 0.000 0.429 98 L N 6.294 127.608 121.223 0.151 0.000 2.341 98 L HA 0.666 5.007 4.340 0.002 0.000 0.267 98 L C -2.183 174.898 176.870 0.351 0.000 1.009 98 L CA -2.131 52.846 54.840 0.228 0.000 0.819 98 L CB 1.691 43.874 42.059 0.207 0.000 1.323 98 L HN 0.439 nan 8.230 nan 0.000 0.425 99 P HA 0.047 nan 4.420 nan 0.000 0.271 99 P C -1.235 176.119 177.300 0.090 0.000 1.233 99 P CA -0.034 63.137 63.100 0.118 0.000 0.789 99 P CB 0.413 32.065 31.700 -0.079 0.000 0.951 100 F N 1.642 121.433 119.950 -0.264 0.000 2.480 100 F HA 0.598 5.126 4.527 0.002 0.000 0.329 100 F C -1.158 174.405 175.800 -0.396 0.000 1.091 100 F CA -0.853 57.062 58.000 -0.142 0.000 0.972 100 F CB 0.780 39.740 39.000 -0.068 0.000 1.150 100 F HN 0.084 nan 8.300 nan 0.000 0.467 101 F N 5.975 125.306 119.950 -1.032 0.000 2.434 101 F HA 0.388 4.916 4.527 0.002 0.000 0.367 101 F C 0.931 176.186 175.800 -0.908 0.000 1.093 101 F CA -0.761 56.821 58.000 -0.697 0.000 1.085 101 F CB 1.440 40.213 39.000 -0.378 0.000 1.322 101 F HN 0.516 nan 8.300 nan 0.000 0.452 102 K N 1.361 121.477 120.400 -0.473 0.000 2.127 102 K HA -0.213 4.108 4.320 0.002 0.000 0.208 102 K C 1.597 178.128 176.600 -0.115 0.000 1.047 102 K CA 1.618 57.805 56.287 -0.166 0.000 0.927 102 K CB -0.014 32.477 32.500 -0.014 0.000 0.716 102 K HN 0.554 nan 8.250 nan 0.000 0.450 103 R N 0.233 120.689 120.500 -0.072 0.000 2.299 103 R HA 0.066 4.407 4.340 0.002 0.000 0.197 103 R C 1.128 177.394 176.300 -0.056 0.000 0.971 103 R CA 0.396 56.471 56.100 -0.042 0.000 1.030 103 R CB 0.217 30.511 30.300 -0.011 0.000 0.932 103 R HN 0.353 nan 8.270 nan 0.000 0.477 104 G N 0.962 109.713 108.800 -0.082 0.000 2.525 104 G HA2 -0.345 3.616 3.960 0.002 0.000 0.248 104 G HA3 -0.345 3.616 3.960 0.002 0.000 0.248 104 G C 0.031 174.867 174.900 -0.106 0.000 1.238 104 G CA -0.072 44.974 45.100 -0.092 0.000 0.926 104 G HN 0.346 nan 8.290 nan 0.000 0.574 105 T N -1.668 112.844 114.554 -0.071 0.000 2.927 105 T HA 0.581 4.932 4.350 0.002 0.000 0.281 105 T C 1.549 176.238 174.700 -0.018 0.000 0.998 105 T CA 0.350 62.415 62.100 -0.058 0.000 1.019 105 T CB 1.674 70.548 68.868 0.010 0.000 1.061 105 T HN 1.649 nan 8.240 nan 0.000 0.518 106 L N 0.493 121.714 121.223 -0.003 0.000 2.127 106 L HA 0.051 4.392 4.340 0.002 0.000 0.211 106 L C 2.029 178.965 176.870 0.111 0.000 1.089 106 L CA 1.541 56.404 54.840 0.037 0.000 0.757 106 L CB -1.009 41.074 42.059 0.041 0.000 0.899 106 L HN 0.843 nan 8.230 nan 0.000 0.434 107 W N 0.840 122.109 121.300 -0.052 0.000 2.409 107 W HA -0.235 4.426 4.660 0.002 0.000 0.299 107 W C 1.950 178.459 176.519 -0.017 0.000 1.203 107 W CA 1.246 58.576 57.345 -0.024 0.000 1.298 107 W CB -0.192 29.250 29.460 -0.031 0.000 1.127 107 W HN 0.588 nan 8.180 nan 0.000 0.528 108 N N 0.695 119.334 118.700 -0.102 0.000 2.512 108 N HA -0.216 4.525 4.740 0.002 0.000 0.183 108 N C 1.212 176.593 175.510 -0.215 0.000 1.073 108 N CA 1.571 54.486 53.050 -0.225 0.000 0.911 108 N CB -0.808 37.623 38.487 -0.093 0.000 0.964 108 N HN 0.152 nan 8.380 nan 0.000 0.447 109 E N 0.910 121.017 120.200 -0.155 0.000 2.076 109 E HA 0.089 4.441 4.350 0.002 0.000 0.190 109 E C 1.640 178.136 176.600 -0.174 0.000 0.979 109 E CA 0.731 57.053 56.400 -0.129 0.000 0.807 109 E CB -0.263 29.397 29.700 -0.066 0.000 0.761 109 E HN 0.467 nan 8.360 nan 0.000 0.454 110 I N 0.663 121.106 120.570 -0.212 0.000 2.226 110 I HA -0.223 3.949 4.170 0.002 0.000 0.245 110 I C 2.266 178.139 176.117 -0.407 0.000 1.100 110 I CA 1.334 62.483 61.300 -0.250 0.000 1.374 110 I CB -0.222 37.656 38.000 -0.203 0.000 1.057 110 I HN 0.176 nan 8.210 nan 0.000 0.413 111 E N 0.382 120.218 120.200 -0.607 0.000 2.107 111 E HA -0.227 4.124 4.350 0.002 0.000 0.191 111 E C 2.283 178.693 176.600 -0.317 0.000 0.982 111 E CA 0.632 56.715 56.400 -0.528 0.000 0.809 111 E CB -0.054 29.263 29.700 -0.638 0.000 0.756 111 E HN 0.356 nan 8.360 nan 0.000 0.459 112 R N 0.986 121.328 120.500 -0.262 0.000 2.096 112 R HA -0.124 4.217 4.340 0.002 0.000 0.235 112 R C 2.214 178.402 176.300 -0.187 0.000 1.127 112 R CA 0.944 56.933 56.100 -0.185 0.000 0.968 112 R CB -0.164 30.049 30.300 -0.145 0.000 0.861 112 R HN 0.153 nan 8.270 nan 0.000 0.440 113 L N 0.847 121.942 121.223 -0.214 0.000 2.093 113 L HA -0.114 4.227 4.340 0.002 0.000 0.208 113 L C 2.730 179.385 176.870 -0.359 0.000 1.085 113 L CA 1.522 56.216 54.840 -0.244 0.000 0.755 113 L CB -0.383 41.544 42.059 -0.221 0.000 0.904 113 L HN 0.246 nan 8.230 nan 0.000 0.435 114 K N 0.073 120.237 120.400 -0.393 0.000 2.148 114 K HA -0.174 4.147 4.320 0.002 0.000 0.204 114 K C 1.376 177.813 176.600 -0.272 0.000 1.050 114 K CA 1.432 57.455 56.287 -0.440 0.000 0.942 114 K CB 0.079 32.383 32.500 -0.327 0.000 0.724 114 K HN 0.190 nan 8.250 nan 0.000 0.446 115 D N 0.701 120.978 120.400 -0.205 0.000 2.312 115 D HA -0.067 4.574 4.640 0.002 0.000 0.211 115 D C 0.735 176.962 176.300 -0.122 0.000 0.964 115 D CA 1.011 54.929 54.000 -0.136 0.000 0.877 115 D CB 0.235 40.968 40.800 -0.113 0.000 0.924 115 D HN 0.231 nan 8.370 nan 0.000 0.515 116 K N -0.291 120.019 120.400 -0.150 0.000 2.397 116 K HA 0.277 4.599 4.320 0.002 0.000 0.202 116 K C 0.478 177.000 176.600 -0.131 0.000 1.022 116 K CA -0.008 56.207 56.287 -0.119 0.000 1.141 116 K CB 1.035 33.469 32.500 -0.110 0.000 0.857 116 K HN -0.003 nan 8.250 nan 0.000 0.514 117 G N 2.491 111.186 108.800 -0.176 0.000 2.374 117 G HA2 -0.262 3.699 3.960 0.002 0.000 0.289 117 G HA3 -0.262 3.699 3.960 0.002 0.000 0.289 117 G C -0.702 174.064 174.900 -0.223 0.000 1.004 117 G CA 0.216 45.210 45.100 -0.176 0.000 1.292 117 G HN 0.378 nan 8.290 nan 0.000 0.502 118 N N -0.923 117.464 118.700 -0.520 0.000 3.127 118 N HA 0.785 5.526 4.740 0.002 0.000 0.239 118 N C -1.315 173.747 175.510 -0.748 0.000 1.407 118 N CA -0.681 52.145 53.050 -0.374 0.000 0.891 118 N CB 1.076 39.450 38.487 -0.188 0.000 1.447 118 N HN 0.197 nan 8.380 nan 0.000 0.507 119 F N 0.120 120.049 119.950 -0.035 0.000 2.678 119 F HA 0.461 4.989 4.527 0.002 0.000 0.308 119 F C -0.211 175.578 175.800 -0.019 0.000 1.118 119 F CA -0.850 57.133 58.000 -0.029 0.000 0.959 119 F CB 1.397 40.379 39.000 -0.030 0.000 1.305 119 F HN 0.206 nan 8.300 nan 0.000 0.443 120 L N 1.798 123.143 121.223 0.203 0.000 2.485 120 L HA 0.248 4.589 4.340 0.002 0.000 0.275 120 L C 0.707 177.651 176.870 0.124 0.000 1.207 120 L CA -0.168 54.745 54.840 0.121 0.000 0.855 120 L CB 0.585 42.702 42.059 0.097 0.000 1.114 120 L HN 0.747 nan 8.230 nan 0.000 0.485 121 T N -1.851 112.755 114.554 0.086 0.000 2.868 121 T HA 0.077 4.428 4.350 0.002 0.000 0.292 121 T C 0.904 175.644 174.700 0.068 0.000 1.028 121 T CA -0.612 61.528 62.100 0.066 0.000 1.059 121 T CB 1.291 70.190 68.868 0.052 0.000 0.991 121 T HN 0.735 nan 8.240 nan 0.000 0.531 122 E N 0.473 120.706 120.200 0.055 0.000 2.085 122 E HA -0.226 4.125 4.350 0.002 0.000 0.194 122 E C 1.483 178.076 176.600 -0.010 0.000 0.994 122 E CA 1.658 58.083 56.400 0.041 0.000 0.801 122 E CB -0.106 29.614 29.700 0.033 0.000 0.743 122 E HN 0.707 nan 8.360 nan 0.000 0.453 123 D N -0.005 120.394 120.400 -0.001 0.000 2.144 123 D HA -0.160 4.481 4.640 0.002 0.000 0.199 123 D C 1.979 178.324 176.300 0.075 0.000 0.984 123 D CA 0.971 54.959 54.000 -0.020 0.000 0.834 123 D CB -0.066 40.771 40.800 0.061 0.000 0.955 123 D HN 0.353 nan 8.370 nan 0.000 0.465 124 Q N 0.185 120.063 119.800 0.130 0.000 2.050 124 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 124 Q C 2.518 178.594 176.000 0.127 0.000 0.980 124 Q CA 0.813 56.722 55.803 0.176 0.000 0.840 124 Q CB 0.018 28.827 28.738 0.119 0.000 0.898 124 Q HN 0.324 nan 8.270 nan 0.000 0.424 125 I N 0.612 121.217 120.570 0.059 0.000 2.163 125 I HA -0.328 3.843 4.170 0.002 0.000 0.243 125 I C 2.172 178.284 176.117 -0.009 0.000 1.085 125 I CA 1.178 62.491 61.300 0.021 0.000 1.347 125 I CB -0.335 37.655 38.000 -0.018 0.000 1.044 125 I HN 0.237 nan 8.210 nan 0.000 0.408 126 L N -0.798 120.375 121.223 -0.083 0.000 2.042 126 L HA -0.223 4.118 4.340 0.002 0.000 0.210 126 L C 2.439 179.220 176.870 -0.149 0.000 1.076 126 L CA 1.823 56.553 54.840 -0.184 0.000 0.749 126 L CB -0.611 41.245 42.059 -0.339 0.000 0.893 126 L HN 0.349 nan 8.230 nan 0.000 0.432 127 W N -0.231 121.070 121.300 0.002 0.000 2.402 127 W HA -0.116 4.545 4.660 0.002 0.000 0.286 127 W C 2.361 178.880 176.519 -0.001 0.000 1.221 127 W CA 0.086 57.433 57.345 0.002 0.000 1.257 127 W CB -0.231 29.231 29.460 0.003 0.000 1.120 127 W HN 0.041 nan 8.180 nan 0.000 0.551 128 L N -0.695 120.656 121.223 0.214 0.000 2.027 128 L HA -0.234 4.107 4.340 0.002 0.000 0.206 128 L C 2.339 179.252 176.870 0.071 0.000 1.074 128 L CA 0.707 55.619 54.840 0.119 0.000 0.745 128 L CB -0.957 41.150 42.059 0.079 0.000 0.898 128 L HN -0.019 nan 8.230 nan 0.000 0.433 129 L N -0.840 120.408 121.223 0.043 0.000 2.042 129 L HA -0.232 4.109 4.340 0.002 0.000 0.210 129 L C 2.384 179.272 176.870 0.029 0.000 1.076 129 L CA 1.554 56.402 54.840 0.014 0.000 0.749 129 L CB -1.001 41.049 42.059 -0.015 0.000 0.893 129 L HN 0.152 nan 8.230 nan 0.000 0.432 130 L N -0.438 120.820 121.223 0.058 0.000 2.012 130 L HA -0.128 4.213 4.340 0.002 0.000 0.210 130 L C 2.438 179.367 176.870 0.098 0.000 1.073 130 L CA 2.162 57.054 54.840 0.087 0.000 0.748 130 L CB -1.690 40.465 42.059 0.159 0.000 0.891 130 L HN 0.338 nan 8.230 nan 0.000 0.431 131 G N -1.341 107.526 108.800 0.111 0.000 2.421 131 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 131 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 131 G C 1.711 176.639 174.900 0.048 0.000 1.143 131 G CA 0.620 45.777 45.100 0.096 0.000 0.784 131 G HN 0.396 nan 8.290 nan 0.000 0.541 132 I N 0.502 121.080 120.570 0.013 0.000 2.252 132 I HA -0.165 4.006 4.170 0.002 0.000 0.245 132 I C 2.657 178.736 176.117 -0.063 0.000 1.102 132 I CA 0.525 61.800 61.300 -0.043 0.000 1.385 132 I CB -0.256 37.716 38.000 -0.048 0.000 1.064 132 I HN 0.156 nan 8.210 nan 0.000 0.414 133 C N 0.636 119.919 119.300 -0.028 0.000 2.422 133 C HA -0.088 4.373 4.460 0.002 0.000 0.279 133 C C 2.851 177.816 174.990 -0.042 0.000 1.305 133 C CA 0.482 59.479 59.018 -0.034 0.000 1.757 133 C CB -1.201 26.541 27.740 0.003 0.000 1.962 133 C HN 0.416 nan 8.230 nan 0.000 0.499 134 R N 0.817 121.324 120.500 0.011 0.000 2.092 134 R HA -0.039 4.302 4.340 0.002 0.000 0.231 134 R C 2.479 178.707 176.300 -0.120 0.000 1.119 134 R CA 1.588 57.723 56.100 0.058 0.000 0.970 134 R CB -1.321 29.105 30.300 0.210 0.000 0.864 134 R HN 0.610 nan 8.270 nan 0.000 0.440 135 G N 1.472 110.166 108.800 -0.177 0.000 2.421 135 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 135 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 135 G C 1.638 176.280 174.900 -0.430 0.000 1.171 135 G CA 0.372 45.223 45.100 -0.414 0.000 0.775 135 G HN 0.158 nan 8.290 nan 0.000 0.543 136 L N 0.974 121.990 121.223 -0.344 0.000 2.017 136 L HA -0.103 4.239 4.340 0.002 0.000 0.208 136 L C 3.050 179.532 176.870 -0.647 0.000 1.073 136 L CA 1.843 56.374 54.840 -0.515 0.000 0.745 136 L CB -0.589 41.220 42.059 -0.416 0.000 0.894 136 L HN 0.562 nan 8.230 nan 0.000 0.432 137 E N 0.864 120.866 120.200 -0.330 0.000 2.118 137 E HA -0.245 4.106 4.350 0.002 0.000 0.195 137 E C 2.145 178.680 176.600 -0.108 0.000 0.992 137 E CA 1.278 57.589 56.400 -0.150 0.000 0.804 137 E CB -0.256 29.430 29.700 -0.024 0.000 0.741 137 E HN 0.402 nan 8.360 nan 0.000 0.458 138 A N 1.557 124.255 122.820 -0.204 0.000 1.877 138 A HA -0.133 4.189 4.320 0.002 0.000 0.216 138 A C 2.288 179.873 177.584 0.001 0.000 1.186 138 A CA 1.572 53.526 52.037 -0.139 0.000 0.620 138 A CB -0.707 18.023 19.000 -0.450 0.000 0.822 138 A HN 0.324 nan 8.150 nan 0.000 0.443 139 I N -0.985 119.466 120.570 -0.199 0.000 2.179 139 I HA -0.311 3.860 4.170 0.002 0.000 0.242 139 I C 2.393 178.684 176.117 0.291 0.000 1.088 139 I CA 1.795 63.106 61.300 0.018 0.000 1.357 139 I CB -0.565 37.348 38.000 -0.144 0.000 1.051 139 I HN 0.483 nan 8.210 nan 0.000 0.409 140 H N -0.015 119.122 119.070 0.112 0.000 2.421 140 H HA -0.084 4.473 4.556 0.002 0.000 0.298 140 H C 2.284 177.675 175.328 0.106 0.000 1.087 140 H CA 0.674 56.787 56.048 0.107 0.000 1.330 140 H CB -0.016 29.790 29.762 0.074 0.000 1.388 140 H HN 0.398 nan 8.280 nan 0.000 0.526 141 A N 1.144 124.102 122.820 0.229 0.000 2.015 141 A HA -0.101 4.220 4.320 0.002 0.000 0.219 141 A C 1.930 179.616 177.584 0.170 0.000 1.163 141 A CA 0.999 53.136 52.037 0.167 0.000 0.646 141 A CB 0.021 19.105 19.000 0.141 0.000 0.806 141 A HN 0.163 nan 8.150 nan 0.000 0.448 142 K N -1.208 119.347 120.400 0.257 0.000 2.444 142 K HA 0.159 4.480 4.320 0.002 0.000 0.193 142 K C 0.946 177.650 176.600 0.174 0.000 1.024 142 K CA 0.726 57.163 56.287 0.249 0.000 1.077 142 K CB 0.152 32.854 32.500 0.335 0.000 0.833 142 K HN 0.725 nan 8.250 nan 0.000 0.517 143 G N 0.926 109.789 108.800 0.105 0.000 2.134 143 G HA2 -0.244 3.717 3.960 0.002 0.000 0.209 143 G HA3 -0.244 3.717 3.960 0.002 0.000 0.209 143 G C -0.384 174.342 174.900 -0.290 0.000 0.993 143 G CA -0.262 44.764 45.100 -0.125 0.000 0.669 143 G HN 0.225 nan 8.290 nan 0.000 0.519 144 Y N 0.055 120.427 120.300 0.120 0.000 2.587 144 Y HA 0.760 5.311 4.550 0.002 0.000 0.337 144 Y C 0.508 176.514 175.900 0.177 0.000 1.065 144 Y CA -0.299 57.872 58.100 0.118 0.000 1.126 144 Y CB 2.076 40.629 38.460 0.155 0.000 1.279 144 Y HN 0.523 nan 8.280 nan 0.000 0.489 145 A N 0.454 123.460 122.820 0.311 0.000 2.355 145 A HA 0.328 4.649 4.320 0.002 0.000 0.317 145 A C 0.339 178.101 177.584 0.297 0.000 1.094 145 A CA -0.520 51.693 52.037 0.294 0.000 0.764 145 A CB 0.672 19.745 19.000 0.123 0.000 1.230 145 A HN 1.022 nan 8.150 nan 0.000 0.448 146 H N 1.803 120.999 119.070 0.210 0.000 2.256 146 H HA -0.102 4.455 4.556 0.002 0.000 0.299 146 H C 0.551 175.960 175.328 0.136 0.000 1.071 146 H CA 2.570 58.688 56.048 0.117 0.000 1.280 146 H CB 0.133 29.918 29.762 0.038 0.000 1.370 146 H HN 0.841 nan 8.280 nan 0.000 0.490 147 R N -0.459 120.231 120.500 0.318 0.000 3.840 147 R HA -0.177 4.165 4.340 0.002 0.000 0.464 147 R C -0.353 176.053 176.300 0.176 0.000 0.986 147 R CA 1.217 57.460 56.100 0.239 0.000 1.305 147 R CB -2.024 28.453 30.300 0.295 0.000 1.950 147 R HN 0.420 nan 8.270 nan 0.000 0.526 148 D N 0.574 121.157 120.400 0.306 0.000 2.945 148 D HA 0.203 4.844 4.640 0.002 0.000 0.366 148 D C -0.863 175.555 176.300 0.197 0.000 1.352 148 D CA -0.423 53.683 54.000 0.177 0.000 0.810 148 D CB 0.209 41.029 40.800 0.033 0.000 1.170 148 D HN 0.043 nan 8.370 nan 0.000 0.461 149 L N 2.312 123.599 121.223 0.107 0.000 2.369 149 L HA 0.339 4.680 4.340 0.002 0.000 0.279 149 L C -0.195 176.546 176.870 -0.216 0.000 1.108 149 L CA 0.601 55.337 54.840 -0.173 0.000 0.852 149 L CB -0.203 41.761 42.059 -0.159 0.000 1.169 149 L HN 0.157 nan 8.230 nan 0.000 0.452 150 K N 3.202 123.381 120.400 -0.368 0.000 2.578 150 K HA 0.561 4.882 4.320 0.002 0.000 0.287 150 K C -2.738 173.583 176.600 -0.465 0.000 1.010 150 K CA -1.590 54.264 56.287 -0.721 0.000 0.889 150 K CB 0.761 32.655 32.500 -1.010 0.000 1.514 150 K HN -0.022 nan 8.250 nan 0.000 0.424 151 P HA -0.159 nan 4.420 nan 0.000 0.218 151 P C 0.913 178.166 177.300 -0.078 0.000 1.149 151 P CA 1.524 64.547 63.100 -0.128 0.000 0.817 151 P CB -0.060 31.690 31.700 0.083 0.000 0.785 152 T N -4.805 109.638 114.554 -0.184 0.000 3.072 152 T HA 0.005 4.356 4.350 0.002 0.000 0.266 152 T C 1.406 176.042 174.700 -0.107 0.000 1.127 152 T CA 0.789 62.828 62.100 -0.101 0.000 1.107 152 T CB -0.721 68.058 68.868 -0.148 0.000 0.910 152 T HN -0.030 nan 8.240 nan 0.000 0.513 153 N N 0.695 119.306 118.700 -0.148 0.000 2.270 153 N HA 0.326 5.067 4.740 0.002 0.000 0.198 153 N C -0.513 174.909 175.510 -0.147 0.000 1.117 153 N CA -0.013 52.968 53.050 -0.116 0.000 0.845 153 N CB 0.239 38.676 38.487 -0.083 0.000 0.980 153 N HN 0.519 nan 8.380 nan 0.000 0.486 154 I N 1.430 121.909 120.570 -0.152 0.000 2.382 154 I HA 0.255 4.426 4.170 0.002 0.000 0.285 154 I C -0.190 175.814 176.117 -0.188 0.000 1.007 154 I CA -0.536 60.665 61.300 -0.165 0.000 1.142 154 I CB 1.426 39.347 38.000 -0.132 0.000 1.289 154 I HN -0.289 nan 8.210 nan 0.000 0.453 155 L N 6.406 127.446 121.223 -0.305 0.000 2.421 155 L HA 0.458 4.799 4.340 0.002 0.000 0.263 155 L C -0.355 176.298 176.870 -0.362 0.000 1.122 155 L CA -0.524 54.029 54.840 -0.478 0.000 0.804 155 L CB 0.882 42.308 42.059 -1.055 0.000 1.150 155 L HN 0.423 nan 8.230 nan 0.000 0.457 156 L N 1.439 122.509 121.223 -0.254 0.000 2.298 156 L HA 0.465 4.806 4.340 0.002 0.000 0.284 156 L C 0.629 177.562 176.870 0.105 0.000 1.013 156 L CA -0.479 54.322 54.840 -0.066 0.000 0.824 156 L CB 1.412 43.452 42.059 -0.032 0.000 1.221 156 L HN 0.687 nan 8.230 nan 0.000 0.418 157 G N 1.159 110.059 108.800 0.168 0.000 2.651 157 G HA2 0.028 3.989 3.960 0.002 0.000 0.260 157 G HA3 0.028 3.989 3.960 0.002 0.000 0.260 157 G C 0.433 175.402 174.900 0.116 0.000 1.216 157 G CA -0.340 44.928 45.100 0.281 0.000 0.913 157 G HN 0.657 nan 8.290 nan 0.000 0.535 158 D N -0.441 119.988 120.400 0.048 0.000 2.123 158 D HA -0.076 4.565 4.640 0.002 0.000 0.196 158 D C 2.186 178.478 176.300 -0.013 0.000 0.992 158 D CA 1.406 55.402 54.000 -0.008 0.000 0.833 158 D CB -0.006 40.764 40.800 -0.050 0.000 0.954 158 D HN 0.419 nan 8.370 nan 0.000 0.455 159 E N -0.661 119.529 120.200 -0.017 0.000 2.368 159 E HA 0.375 4.726 4.350 0.002 0.000 0.188 159 E C 1.464 178.039 176.600 -0.042 0.000 1.061 159 E CA 0.381 56.757 56.400 -0.040 0.000 0.933 159 E CB -0.278 29.387 29.700 -0.058 0.000 1.091 159 E HN 0.484 nan 8.360 nan 0.000 0.458 160 G N 1.842 110.635 108.800 -0.012 0.000 2.162 160 G HA2 -0.357 3.604 3.960 0.002 0.000 0.260 160 G HA3 -0.357 3.604 3.960 0.002 0.000 0.260 160 G C 0.436 175.336 174.900 0.001 0.000 0.976 160 G CA 0.425 45.521 45.100 -0.007 0.000 0.655 160 G HN 0.551 nan 8.290 nan 0.000 0.533 161 Q N 0.700 120.502 119.800 0.005 0.000 2.332 161 Q HA 0.466 4.807 4.340 0.002 0.000 0.263 161 Q C -2.625 173.388 176.000 0.021 0.000 0.979 161 Q CA -1.936 53.877 55.803 0.016 0.000 0.885 161 Q CB 1.573 30.320 28.738 0.014 0.000 1.218 161 Q HN 0.327 nan 8.270 nan 0.000 0.405 162 P HA 0.158 nan 4.420 nan 0.000 0.280 162 P C -0.792 176.489 177.300 -0.031 0.000 1.244 162 P CA -0.367 62.719 63.100 -0.023 0.000 0.784 162 P CB 1.052 32.742 31.700 -0.017 0.000 0.913 163 V N 4.897 124.754 119.914 -0.095 0.000 2.409 163 V HA 0.149 4.270 4.120 0.002 0.000 0.290 163 V C 0.192 176.198 176.094 -0.146 0.000 1.017 163 V CA -0.834 61.413 62.300 -0.088 0.000 0.841 163 V CB 1.401 33.171 31.823 -0.088 0.000 1.003 163 V HN 0.352 nan 8.190 nan 0.000 0.426 164 L N 6.597 127.748 121.223 -0.120 0.000 2.416 164 L HA 0.489 4.830 4.340 0.002 0.000 0.272 164 L C 0.213 177.044 176.870 -0.067 0.000 1.161 164 L CA 0.852 55.608 54.840 -0.141 0.000 0.845 164 L CB 0.660 42.606 42.059 -0.189 0.000 1.119 164 L HN 0.794 nan 8.230 nan 0.000 0.464 165 M N -0.024 119.564 119.600 -0.019 0.000 2.788 165 M HA 0.659 5.140 4.480 0.002 0.000 0.291 165 M C -0.511 175.869 176.300 0.132 0.000 1.213 165 M CA -0.939 54.391 55.300 0.049 0.000 0.768 165 M CB 1.207 33.825 32.600 0.029 0.000 1.766 165 M HN 0.296 nan 8.290 nan 0.000 0.460 166 D N 0.380 120.829 120.400 0.081 0.000 2.990 166 D HA -0.112 4.529 4.640 0.002 0.000 0.245 166 D C -0.584 175.650 176.300 -0.110 0.000 1.120 166 D CA 0.570 54.587 54.000 0.029 0.000 0.838 166 D CB -0.792 40.037 40.800 0.047 0.000 1.000 166 D HN 0.722 nan 8.370 nan 0.000 0.420 167 L N -0.132 121.011 121.223 -0.133 0.000 2.638 167 L HA 0.346 4.687 4.340 0.002 0.000 0.232 167 L C 2.649 179.426 176.870 -0.155 0.000 1.099 167 L CA 0.264 54.971 54.840 -0.221 0.000 0.883 167 L CB 0.106 41.983 42.059 -0.304 0.000 1.136 167 L HN 0.306 nan 8.230 nan 0.000 0.492 168 G N 0.060 108.822 108.800 -0.063 0.000 2.442 168 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 168 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 168 G C 1.381 176.281 174.900 0.001 0.000 1.141 168 G CA 0.848 45.944 45.100 -0.008 0.000 0.763 168 G HN 0.331 nan 8.290 nan 0.000 0.554 169 S N 0.761 116.461 115.700 -0.000 0.000 2.622 169 S HA 0.349 4.821 4.470 0.002 0.000 0.236 169 S C 0.629 175.324 174.600 0.158 0.000 0.956 169 S CA -0.334 57.916 58.200 0.083 0.000 0.971 169 S CB -0.078 63.145 63.200 0.039 0.000 0.782 169 S HN 0.291 nan 8.310 nan 0.000 0.468 170 M N 2.415 122.054 119.600 0.065 0.000 2.238 170 M HA 0.126 4.607 4.480 0.002 0.000 0.350 170 M C 0.549 177.017 176.300 0.280 0.000 1.321 170 M CA -0.052 55.327 55.300 0.132 0.000 1.097 170 M CB 0.130 32.745 32.600 0.024 0.000 1.713 170 M HN 0.058 nan 8.290 nan 0.000 0.455 171 N N 2.018 120.877 118.700 0.264 0.000 2.347 171 N HA 0.067 4.808 4.740 0.002 0.000 0.253 171 N C -0.663 174.889 175.510 0.070 0.000 1.274 171 N CA -0.284 52.786 53.050 0.033 0.000 0.941 171 N CB 0.636 39.001 38.487 -0.204 0.000 1.200 171 N HN 0.578 nan 8.380 nan 0.000 0.514 172 Q N 0.309 120.031 119.800 -0.130 0.000 2.352 172 Q HA 0.303 4.644 4.340 0.002 0.000 0.260 172 Q C 0.464 176.356 176.000 -0.179 0.000 0.976 172 Q CA -0.254 55.410 55.803 -0.232 0.000 0.881 172 Q CB 0.805 29.392 28.738 -0.251 0.000 1.235 172 Q HN 0.604 nan 8.270 nan 0.000 0.419 173 A N 3.263 125.977 122.820 -0.177 0.000 1.917 173 A HA -0.131 4.190 4.320 0.002 0.000 0.219 173 A C 0.866 178.350 177.584 -0.167 0.000 1.182 173 A CA 1.229 53.181 52.037 -0.142 0.000 0.633 173 A CB -0.262 18.651 19.000 -0.145 0.000 0.819 173 A HN 0.802 nan 8.150 nan 0.000 0.448 174 C N -0.048 119.127 119.300 -0.208 0.000 2.346 174 C HA 0.699 5.160 4.460 0.002 0.000 0.326 174 C C -0.834 173.945 174.990 -0.353 0.000 1.224 174 C CA -0.898 57.981 59.018 -0.233 0.000 1.408 174 C CB -0.318 27.291 27.740 -0.217 0.000 2.089 174 C HN 0.406 nan 8.230 nan 0.000 0.456 175 I N 7.494 127.893 120.570 -0.285 0.000 2.464 175 I HA 0.267 4.438 4.170 0.002 0.000 0.277 175 I C 0.398 176.434 176.117 -0.136 0.000 1.040 175 I CA -0.336 60.801 61.300 -0.271 0.000 1.153 175 I CB 0.637 38.545 38.000 -0.154 0.000 1.274 175 I HN 0.736 nan 8.210 nan 0.000 0.469 176 H N 5.257 124.283 119.070 -0.074 0.000 3.257 176 H HA 0.137 4.695 4.556 0.002 0.000 0.256 176 H C -0.712 174.570 175.328 -0.077 0.000 0.885 176 H CA -0.572 55.438 56.048 -0.063 0.000 1.406 176 H CB -0.003 29.726 29.762 -0.055 0.000 1.506 176 H HN 0.215 nan 8.280 nan 0.000 0.527 177 V N 2.825 122.770 119.914 0.052 0.000 2.357 177 V HA 0.429 4.550 4.120 0.002 0.000 0.284 177 V C 0.272 176.295 176.094 -0.118 0.000 1.018 177 V CA -0.199 62.078 62.300 -0.038 0.000 0.841 177 V CB 1.070 32.859 31.823 -0.057 0.000 0.991 177 V HN 0.961 nan 8.190 nan 0.000 0.437 178 E N 2.925 123.016 120.200 -0.182 0.000 2.325 178 E HA 0.690 5.041 4.350 0.002 0.000 0.248 178 E C 0.025 176.408 176.600 -0.362 0.000 0.912 178 E CA -0.145 56.050 56.400 -0.342 0.000 0.782 178 E CB 1.400 31.038 29.700 -0.103 0.000 1.264 178 E HN 1.879 nan 8.360 nan 0.000 0.417 179 G N 0.629 109.103 108.800 -0.544 0.000 2.841 179 G HA2 0.066 4.027 3.960 0.002 0.000 0.684 179 G HA3 0.066 4.027 3.960 0.002 0.000 0.684 179 G C 0.893 175.688 174.900 -0.173 0.000 1.273 179 G CA -0.003 44.941 45.100 -0.260 0.000 0.811 179 G HN 0.860 nan 8.290 nan 0.000 0.631 180 S N 0.625 116.266 115.700 -0.098 0.000 2.382 180 S HA -0.125 4.346 4.470 0.002 0.000 0.228 180 S C 2.521 177.093 174.600 -0.046 0.000 1.027 180 S CA 1.512 59.678 58.200 -0.057 0.000 0.991 180 S CB -0.174 63.012 63.200 -0.023 0.000 0.823 180 S HN 0.637 nan 8.310 nan 0.000 0.469 181 R N 1.511 121.984 120.500 -0.045 0.000 2.080 181 R HA -0.071 4.270 4.340 0.002 0.000 0.236 181 R C 2.313 178.590 176.300 -0.039 0.000 1.137 181 R CA 1.656 57.736 56.100 -0.034 0.000 0.943 181 R CB -0.922 29.359 30.300 -0.031 0.000 0.846 181 R HN 0.543 nan 8.270 nan 0.000 0.431 182 Q N -0.608 119.156 119.800 -0.059 0.000 2.112 182 Q HA -0.155 4.186 4.340 0.002 0.000 0.206 182 Q C 2.059 178.029 176.000 -0.051 0.000 0.987 182 Q CA 2.035 57.800 55.803 -0.062 0.000 0.858 182 Q CB -0.213 28.473 28.738 -0.086 0.000 0.905 182 Q HN 0.407 nan 8.270 nan 0.000 0.420 183 A N 0.746 123.532 122.820 -0.057 0.000 1.902 183 A HA -0.153 4.168 4.320 0.002 0.000 0.217 183 A C 2.015 179.590 177.584 -0.014 0.000 1.181 183 A CA 0.930 52.943 52.037 -0.040 0.000 0.623 183 A CB -0.605 18.367 19.000 -0.047 0.000 0.818 183 A HN 0.345 nan 8.150 nan 0.000 0.443 184 L N -0.037 121.179 121.223 -0.012 0.000 2.027 184 L HA -0.152 4.190 4.340 0.002 0.000 0.206 184 L C 3.095 179.977 176.870 0.020 0.000 1.074 184 L CA 2.166 57.009 54.840 0.004 0.000 0.745 184 L CB -0.644 41.415 42.059 0.001 0.000 0.898 184 L HN 0.691 nan 8.230 nan 0.000 0.433 185 T N -2.003 112.561 114.554 0.016 0.000 2.833 185 T HA -0.234 4.117 4.350 0.002 0.000 0.269 185 T C 1.794 176.541 174.700 0.078 0.000 1.054 185 T CA 1.348 63.471 62.100 0.038 0.000 1.135 185 T CB -0.396 68.481 68.868 0.016 0.000 0.869 185 T HN 0.210 nan 8.240 nan 0.000 0.466 186 L N 0.774 122.026 121.223 0.048 0.000 2.072 186 L HA 0.156 4.498 4.340 0.002 0.000 0.205 186 L C 2.856 179.820 176.870 0.157 0.000 1.079 186 L CA 1.760 56.649 54.840 0.082 0.000 0.752 186 L CB -0.906 41.153 42.059 -0.000 0.000 0.906 186 L HN 0.338 nan 8.230 nan 0.000 0.436 187 Q N -0.837 119.008 119.800 0.075 0.000 2.084 187 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 187 Q C 1.634 177.657 176.000 0.039 0.000 0.978 187 Q CA 1.911 57.739 55.803 0.040 0.000 0.844 187 Q CB -0.010 28.736 28.738 0.013 0.000 0.898 187 Q HN 0.530 nan 8.270 nan 0.000 0.426 188 D N -0.715 119.721 120.400 0.061 0.000 2.178 188 D HA -0.150 4.491 4.640 0.002 0.000 0.202 188 D C 1.250 177.590 176.300 0.068 0.000 0.974 188 D CA 0.760 54.788 54.000 0.047 0.000 0.841 188 D CB -0.332 40.499 40.800 0.051 0.000 0.953 188 D HN 0.431 nan 8.370 nan 0.000 0.478 189 W N 1.869 123.144 121.300 -0.042 0.000 2.379 189 W HA -0.113 4.549 4.660 0.002 0.000 0.307 189 W C 2.332 178.819 176.519 -0.054 0.000 1.200 189 W CA 2.258 59.580 57.345 -0.038 0.000 1.297 189 W CB -0.331 29.109 29.460 -0.032 0.000 1.140 189 W HN -0.065 nan 8.180 nan 0.000 0.507 190 A N 0.968 123.853 122.820 0.108 0.000 1.902 190 A HA -0.104 4.217 4.320 0.002 0.000 0.217 190 A C 2.109 179.519 177.584 -0.290 0.000 1.181 190 A CA 2.590 54.543 52.037 -0.141 0.000 0.623 190 A CB -1.635 17.395 19.000 0.051 0.000 0.818 190 A HN 0.500 nan 8.150 nan 0.000 0.443 191 A N -1.309 121.393 122.820 -0.196 0.000 1.986 191 A HA -0.249 4.072 4.320 0.002 0.000 0.220 191 A C 2.155 179.616 177.584 -0.205 0.000 1.171 191 A CA 1.979 53.905 52.037 -0.184 0.000 0.640 191 A CB -0.371 18.569 19.000 -0.102 0.000 0.811 191 A HN 0.589 nan 8.150 nan 0.000 0.451 192 Q N -1.320 118.313 119.800 -0.279 0.000 2.391 192 Q HA 0.008 4.349 4.340 0.002 0.000 0.211 192 Q C 2.043 177.815 176.000 -0.379 0.000 0.908 192 Q CA 0.965 56.602 55.803 -0.277 0.000 0.920 192 Q CB 0.147 28.742 28.738 -0.239 0.000 1.056 192 Q HN 0.583 nan 8.270 nan 0.000 0.523 193 R N -0.313 119.823 120.500 -0.606 0.000 2.146 193 R HA 0.126 4.467 4.340 0.002 0.000 0.206 193 R C 0.105 176.183 176.300 -0.371 0.000 1.049 193 R CA 0.857 56.589 56.100 -0.613 0.000 1.029 193 R CB -0.171 29.427 30.300 -1.171 0.000 0.949 193 R HN 0.124 nan 8.270 nan 0.000 0.471 194 C N 2.737 121.839 119.300 -0.331 0.000 2.203 194 C HA 0.444 4.905 4.460 0.002 0.000 0.325 194 C C -0.310 174.593 174.990 -0.143 0.000 1.156 194 C CA -1.019 57.887 59.018 -0.187 0.000 1.597 194 C CB -0.075 27.562 27.740 -0.170 0.000 2.148 194 C HN 0.405 nan 8.230 nan 0.000 0.472 195 T N 2.974 117.470 114.554 -0.096 0.000 2.819 195 T HA -0.092 4.259 4.350 0.002 0.000 0.282 195 T C 1.471 176.149 174.700 -0.035 0.000 1.013 195 T CA 0.502 62.555 62.100 -0.078 0.000 1.159 195 T CB 0.244 69.069 68.868 -0.072 0.000 1.007 195 T HN 0.696 nan 8.240 nan 0.000 0.514 196 I N 2.895 123.421 120.570 -0.073 0.000 2.335 196 I HA -0.201 3.970 4.170 0.002 0.000 0.251 196 I C 2.075 178.230 176.117 0.064 0.000 1.129 196 I CA 1.406 62.707 61.300 0.001 0.000 1.402 196 I CB 0.018 38.071 38.000 0.088 0.000 1.069 196 I HN 0.634 nan 8.210 nan 0.000 0.424 197 S N -0.532 115.142 115.700 -0.043 0.000 2.555 197 S HA -0.050 4.421 4.470 0.002 0.000 0.230 197 S C 0.823 175.345 174.600 -0.131 0.000 0.978 197 S CA 0.644 58.799 58.200 -0.074 0.000 0.934 197 S CB -0.174 62.899 63.200 -0.211 0.000 0.766 197 S HN 0.567 nan 8.310 nan 0.000 0.533 198 Y N 0.381 120.736 120.300 0.092 0.000 2.626 198 Y HA 0.361 4.913 4.550 0.002 0.000 0.248 198 Y C 0.710 176.760 175.900 0.251 0.000 1.147 198 Y CA -0.812 57.387 58.100 0.165 0.000 1.219 198 Y CB 0.428 38.909 38.460 0.035 0.000 1.279 198 Y HN 0.005 nan 8.280 nan 0.000 0.541 199 R N 1.709 122.364 120.500 0.258 0.000 2.390 199 R HA 0.620 4.962 4.340 0.002 0.000 0.291 199 R C 0.079 176.388 176.300 0.015 0.000 1.070 199 R CA -0.147 55.991 56.100 0.063 0.000 1.014 199 R CB 0.655 30.796 30.300 -0.264 0.000 1.007 199 R HN 0.184 nan 8.270 nan 0.000 0.466 200 A N 5.692 128.418 122.820 -0.156 0.000 2.386 200 A HA 0.269 4.590 4.320 0.002 0.000 0.248 200 A C -1.803 175.512 177.584 -0.447 0.000 1.082 200 A CA -1.416 50.256 52.037 -0.609 0.000 0.789 200 A CB 0.247 19.090 19.000 -0.262 0.000 1.025 200 A HN 0.694 nan 8.150 nan 0.000 0.490 201 P HA -0.182 nan 4.420 nan 0.000 0.216 201 P C 1.212 178.464 177.300 -0.079 0.000 1.150 201 P CA 1.548 64.478 63.100 -0.283 0.000 0.837 201 P CB 0.080 31.482 31.700 -0.496 0.000 0.786 202 E N 0.261 120.373 120.200 -0.148 0.000 2.409 202 E HA -0.123 4.228 4.350 0.002 0.000 0.198 202 E C 1.488 178.054 176.600 -0.056 0.000 1.024 202 E CA 0.944 57.297 56.400 -0.078 0.000 0.861 202 E CB -0.995 28.659 29.700 -0.076 0.000 0.788 202 E HN 0.324 nan 8.360 nan 0.000 0.521 203 L N -0.608 120.557 121.223 -0.097 0.000 2.592 203 L HA 0.172 4.513 4.340 0.002 0.000 0.227 203 L C 1.675 178.431 176.870 -0.191 0.000 1.127 203 L CA -0.009 54.749 54.840 -0.137 0.000 0.884 203 L CB -0.194 41.753 42.059 -0.186 0.000 1.065 203 L HN -0.050 nan 8.230 nan 0.000 0.457 204 F N -0.790 119.098 119.950 -0.103 0.000 2.219 204 F HA 0.022 4.550 4.527 0.002 0.000 0.294 204 F C 1.613 177.374 175.800 -0.065 0.000 1.086 204 F CA 0.657 58.602 58.000 -0.092 0.000 1.330 204 F CB 0.316 39.239 39.000 -0.127 0.000 1.047 204 F HN -0.117 nan 8.300 nan 0.000 0.495 205 S N 0.731 116.506 115.700 0.125 0.000 2.395 205 S HA 0.410 4.881 4.470 0.002 0.000 0.207 205 S C -0.951 173.662 174.600 0.022 0.000 1.454 205 S CA -0.575 57.659 58.200 0.057 0.000 1.211 205 S CB -0.007 63.219 63.200 0.043 0.000 1.093 205 S HN -0.133 nan 8.310 nan 0.000 0.472 206 V N 5.661 125.581 119.914 0.009 0.000 2.470 206 V HA 0.212 4.333 4.120 0.002 0.000 0.276 206 V C 0.745 176.834 176.094 -0.008 0.000 1.040 206 V CA -0.260 62.037 62.300 -0.006 0.000 1.008 206 V CB 0.663 32.480 31.823 -0.010 0.000 0.990 206 V HN 0.770 nan 8.190 nan 0.000 0.477 207 Q N 2.744 122.539 119.800 -0.009 0.000 2.395 207 Q HA 0.093 4.434 4.340 0.002 0.000 0.271 207 Q C 1.201 177.188 176.000 -0.022 0.000 1.026 207 Q CA -0.046 55.756 55.803 -0.002 0.000 0.900 207 Q CB 0.506 29.249 28.738 0.009 0.000 1.266 207 Q HN 0.779 nan 8.270 nan 0.000 0.430 208 S N 0.690 116.381 115.700 -0.016 0.000 2.428 208 S HA -0.061 4.410 4.470 0.002 0.000 0.230 208 S C 0.038 174.447 174.600 -0.318 0.000 1.014 208 S CA 0.796 58.927 58.200 -0.115 0.000 0.957 208 S CB 0.106 63.288 63.200 -0.030 0.000 0.784 208 S HN 0.462 nan 8.310 nan 0.000 0.499 209 H N 0.014 119.075 119.070 -0.014 0.000 2.917 209 H HA 0.430 4.988 4.556 0.002 0.000 0.279 209 H C -0.384 174.933 175.328 -0.019 0.000 1.211 209 H CA -0.589 55.450 56.048 -0.016 0.000 1.534 209 H CB 0.560 30.312 29.762 -0.017 0.000 1.581 209 H HN 0.404 nan 8.280 nan 0.000 0.510 210 C N -0.031 119.293 119.300 0.040 0.000 3.284 210 C HA 0.685 5.146 4.460 0.002 0.000 0.348 210 C C -1.182 173.808 174.990 0.000 0.000 1.448 210 C CA -0.725 58.302 59.018 0.015 0.000 1.223 210 C CB 1.360 29.099 27.740 -0.001 0.000 1.588 210 C HN 0.368 nan 8.230 nan 0.000 0.451 211 V N 1.810 121.714 119.914 -0.016 0.000 2.407 211 V HA 0.508 4.629 4.120 0.002 0.000 0.291 211 V C -0.530 175.539 176.094 -0.041 0.000 1.018 211 V CA -0.029 62.253 62.300 -0.030 0.000 0.842 211 V CB 1.191 32.995 31.823 -0.032 0.000 0.996 211 V HN 0.710 nan 8.190 nan 0.000 0.426 212 I N 6.281 126.818 120.570 -0.055 0.000 2.365 212 I HA 0.478 4.649 4.170 0.002 0.000 0.291 212 I C 0.159 176.228 176.117 -0.079 0.000 1.004 212 I CA 0.425 61.691 61.300 -0.058 0.000 1.311 212 I CB 1.344 39.311 38.000 -0.056 0.000 1.401 212 I HN 0.864 nan 8.210 nan 0.000 0.491 213 D N 4.768 125.129 120.400 -0.064 0.000 2.904 213 D HA 0.146 4.787 4.640 0.002 0.000 0.290 213 D C 0.507 176.755 176.300 -0.087 0.000 1.180 213 D CA -0.393 53.559 54.000 -0.080 0.000 1.065 213 D CB 0.164 40.937 40.800 -0.046 0.000 1.386 213 D HN 0.387 nan 8.370 nan 0.000 0.599 214 E N 0.226 120.345 120.200 -0.134 0.000 2.482 214 E HA -0.073 4.279 4.350 0.002 0.000 0.196 214 E C 1.253 177.790 176.600 -0.104 0.000 1.047 214 E CA 0.366 56.619 56.400 -0.244 0.000 0.869 214 E CB -0.263 29.040 29.700 -0.662 0.000 0.836 214 E HN 0.448 nan 8.360 nan 0.000 0.520 215 R N 0.384 120.849 120.500 -0.058 0.000 2.285 215 R HA 0.003 4.344 4.340 0.002 0.000 0.213 215 R C 1.994 178.334 176.300 0.067 0.000 1.068 215 R CA 1.215 57.305 56.100 -0.017 0.000 1.004 215 R CB -0.385 29.853 30.300 -0.104 0.000 0.873 215 R HN 0.149 nan 8.270 nan 0.000 0.467 216 T N 1.110 115.698 114.554 0.057 0.000 2.685 216 T HA -0.175 4.176 4.350 0.002 0.000 0.268 216 T C 1.072 175.884 174.700 0.188 0.000 1.034 216 T CA 1.722 63.886 62.100 0.107 0.000 1.149 216 T CB -0.182 68.730 68.868 0.073 0.000 0.860 216 T HN 0.253 nan 8.240 nan 0.000 0.449 217 D N 0.302 120.807 120.400 0.175 0.000 2.178 217 D HA -0.018 4.623 4.640 0.002 0.000 0.202 217 D C 2.177 178.585 176.300 0.180 0.000 0.974 217 D CA 0.488 54.611 54.000 0.205 0.000 0.841 217 D CB -0.352 40.613 40.800 0.276 0.000 0.953 217 D HN 0.237 nan 8.370 nan 0.000 0.478 218 V N 0.965 120.980 119.914 0.168 0.000 2.407 218 V HA -0.194 3.927 4.120 0.002 0.000 0.248 218 V C 2.152 178.333 176.094 0.146 0.000 1.055 218 V CA 1.199 63.575 62.300 0.127 0.000 1.049 218 V CB -0.424 31.455 31.823 0.093 0.000 0.662 218 V HN 0.415 nan 8.190 nan 0.000 0.455 219 W N 0.907 122.231 121.300 0.041 0.000 2.355 219 W HA -0.191 4.470 4.660 0.002 0.000 0.309 219 W C 2.450 179.018 176.519 0.081 0.000 1.206 219 W CA 1.914 59.289 57.345 0.049 0.000 1.284 219 W CB -0.379 29.111 29.460 0.050 0.000 1.145 219 W HN 0.319 nan 8.180 nan 0.000 0.502 220 S N 1.338 117.206 115.700 0.280 0.000 2.382 220 S HA -0.224 4.248 4.470 0.002 0.000 0.228 220 S C 1.693 176.350 174.600 0.096 0.000 1.027 220 S CA 1.514 59.850 58.200 0.227 0.000 0.991 220 S CB -0.710 62.636 63.200 0.243 0.000 0.823 220 S HN 0.260 nan 8.310 nan 0.000 0.469 221 L N 2.089 123.339 121.223 0.046 0.000 2.056 221 L HA 0.101 4.442 4.340 0.002 0.000 0.207 221 L C 2.265 179.112 176.870 -0.038 0.000 1.078 221 L CA 1.809 56.654 54.840 0.007 0.000 0.749 221 L CB -1.338 40.726 42.059 0.007 0.000 0.901 221 L HN 0.288 nan 8.230 nan 0.000 0.433 222 G N -0.987 107.743 108.800 -0.118 0.000 2.469 222 G HA2 -0.312 3.649 3.960 0.002 0.000 0.219 222 G HA3 -0.312 3.649 3.960 0.002 0.000 0.219 222 G C 1.566 176.351 174.900 -0.192 0.000 1.150 222 G CA 1.176 46.154 45.100 -0.204 0.000 0.763 222 G HN 0.548 nan 8.290 nan 0.000 0.561 223 C N -0.206 118.950 119.300 -0.241 0.000 2.440 223 C HA 0.047 4.508 4.460 0.002 0.000 0.278 223 C C 3.043 178.116 174.990 0.139 0.000 1.295 223 C CA 0.525 59.447 59.018 -0.160 0.000 1.738 223 C CB -0.887 26.712 27.740 -0.234 0.000 1.987 223 C HN 0.288 nan 8.230 nan 0.000 0.492 224 V N 0.896 120.933 119.914 0.206 0.000 2.427 224 V HA -0.176 3.945 4.120 0.002 0.000 0.248 224 V C 2.383 178.559 176.094 0.137 0.000 1.051 224 V CA 1.752 64.172 62.300 0.200 0.000 1.048 224 V CB -0.671 31.201 31.823 0.081 0.000 0.666 224 V HN 0.497 nan 8.190 nan 0.000 0.456 225 L N -0.458 120.805 121.223 0.066 0.000 2.046 225 L HA -0.187 4.154 4.340 0.002 0.000 0.208 225 L C 2.256 179.158 176.870 0.053 0.000 1.077 225 L CA 2.085 56.935 54.840 0.017 0.000 0.747 225 L CB -0.949 41.084 42.059 -0.043 0.000 0.896 225 L HN 0.456 nan 8.230 nan 0.000 0.432 226 Y N -0.030 120.261 120.300 -0.015 0.000 2.165 226 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 226 Y C 2.403 178.423 175.900 0.201 0.000 1.155 226 Y CA 2.037 60.201 58.100 0.107 0.000 1.164 226 Y CB -0.287 38.168 38.460 -0.008 0.000 0.978 226 Y HN 0.276 nan 8.280 nan 0.000 0.513 227 A N 0.297 123.378 122.820 0.436 0.000 1.902 227 A HA -0.236 4.085 4.320 0.002 0.000 0.217 227 A C 2.248 180.007 177.584 0.291 0.000 1.181 227 A CA 2.076 54.373 52.037 0.434 0.000 0.623 227 A CB -0.765 18.519 19.000 0.474 0.000 0.818 227 A HN 0.612 nan 8.150 nan 0.000 0.443 228 M N -1.264 118.437 119.600 0.167 0.000 2.175 228 M HA -0.086 4.395 4.480 0.002 0.000 0.264 228 M C 2.279 178.569 176.300 -0.017 0.000 1.063 228 M CA 1.468 56.821 55.300 0.088 0.000 1.119 228 M CB -0.388 32.235 32.600 0.039 0.000 1.377 228 M HN 0.416 nan 8.290 nan 0.000 0.415 229 M N -1.474 117.984 119.600 -0.238 0.000 2.288 229 M HA -0.047 4.434 4.480 0.002 0.000 0.266 229 M C 1.001 176.800 176.300 -0.836 0.000 1.072 229 M CA 1.510 56.398 55.300 -0.687 0.000 1.132 229 M CB -0.016 31.886 32.600 -1.163 0.000 1.386 229 M HN 0.185 nan 8.290 nan 0.000 0.432 230 F N -1.042 118.813 119.950 -0.158 0.000 2.746 230 F HA 0.370 4.898 4.527 0.002 0.000 0.313 230 F C 1.585 177.503 175.800 0.196 0.000 1.095 230 F CA 0.365 58.291 58.000 -0.123 0.000 1.224 230 F CB 0.629 39.410 39.000 -0.365 0.000 1.060 230 F HN 0.276 nan 8.300 nan 0.000 0.584 231 G N 1.265 110.317 108.800 0.419 0.000 2.176 231 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 231 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 231 G C -0.062 175.070 174.900 0.386 0.000 0.979 231 G CA 0.288 45.629 45.100 0.401 0.000 0.641 231 G HN 0.495 nan 8.290 nan 0.000 0.530 232 E N -1.364 119.129 120.200 0.488 0.000 2.388 232 E HA 0.546 4.897 4.350 0.002 0.000 0.280 232 E C 0.281 177.168 176.600 0.477 0.000 1.019 232 E CA -0.750 55.986 56.400 0.559 0.000 0.806 232 E CB 0.375 30.334 29.700 0.431 0.000 1.246 232 E HN 1.024 nan 8.360 nan 0.000 0.443 233 G N 1.454 110.431 108.800 0.295 0.000 2.559 233 G HA2 0.254 4.216 3.960 0.002 0.000 0.235 233 G HA3 0.254 4.216 3.960 0.002 0.000 0.235 233 G C -1.401 173.350 174.900 -0.249 0.000 1.266 233 G CA -0.884 44.223 45.100 0.012 0.000 0.847 233 G HN 0.496 nan 8.290 nan 0.000 0.583 234 P HA -0.032 nan 4.420 nan 0.000 0.233 234 P C 0.096 176.706 177.300 -1.149 0.000 1.167 234 P CA 1.106 63.350 63.100 -1.427 0.000 0.770 234 P CB 0.151 30.635 31.700 -2.027 0.000 0.837 235 Y N -0.935 119.161 120.300 -0.340 0.000 2.612 235 Y HA 0.169 4.720 4.550 0.002 0.000 0.250 235 Y C 1.635 177.496 175.900 -0.064 0.000 1.175 235 Y CA -0.374 57.621 58.100 -0.174 0.000 1.205 235 Y CB -0.188 38.183 38.460 -0.149 0.000 1.201 235 Y HN -0.164 nan 8.280 nan 0.000 0.532 236 D N 0.898 121.298 120.400 0.001 0.000 2.097 236 D HA -0.219 4.422 4.640 0.002 0.000 0.197 236 D C 2.477 178.875 176.300 0.162 0.000 0.984 236 D CA 2.073 56.129 54.000 0.094 0.000 0.826 236 D CB -0.360 40.490 40.800 0.084 0.000 0.973 236 D HN 0.375 nan 8.370 nan 0.000 0.460 237 M N 0.374 120.039 119.600 0.108 0.000 2.159 237 M HA -0.083 4.398 4.480 0.002 0.000 0.263 237 M C 2.630 178.993 176.300 0.105 0.000 1.063 237 M CA 1.304 56.666 55.300 0.102 0.000 1.110 237 M CB -1.471 31.171 32.600 0.069 0.000 1.374 237 M HN 0.038 nan 8.290 nan 0.000 0.411 238 V N -0.647 119.338 119.914 0.119 0.000 2.343 238 V HA -0.214 3.907 4.120 0.002 0.000 0.247 238 V C 2.372 178.555 176.094 0.148 0.000 1.051 238 V CA 2.285 64.658 62.300 0.121 0.000 1.036 238 V CB -1.001 30.912 31.823 0.150 0.000 0.654 238 V HN 0.784 nan 8.190 nan 0.000 0.451 239 F N 0.837 120.814 119.950 0.045 0.000 2.113 239 F HA -0.201 4.327 4.527 0.002 0.000 0.297 239 F C 2.519 178.339 175.800 0.032 0.000 1.103 239 F CA 1.978 60.001 58.000 0.038 0.000 1.248 239 F CB -0.305 38.722 39.000 0.045 0.000 0.999 239 F HN 0.131 nan 8.300 nan 0.000 0.475 240 Q N 0.255 120.125 119.800 0.116 0.000 2.096 240 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 240 Q C 1.998 177.969 176.000 -0.049 0.000 0.982 240 Q CA 1.934 57.742 55.803 0.009 0.000 0.850 240 Q CB -0.267 28.534 28.738 0.106 0.000 0.901 240 Q HN 0.384 nan 8.270 nan 0.000 0.422 241 K N -0.805 119.589 120.400 -0.010 0.000 2.515 241 K HA -0.044 4.277 4.320 0.002 0.000 0.196 241 K C 0.970 177.537 176.600 -0.056 0.000 1.038 241 K CA 0.559 56.834 56.287 -0.019 0.000 0.967 241 K CB 0.067 32.571 32.500 0.007 0.000 0.780 241 K HN 0.439 nan 8.250 nan 0.000 0.483 242 G N 1.631 110.363 108.800 -0.113 0.000 2.179 242 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 242 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 242 G C -0.164 174.687 174.900 -0.081 0.000 0.977 242 G CA 0.254 45.273 45.100 -0.135 0.000 0.641 242 G HN 0.285 nan 8.290 nan 0.000 0.533 243 D N 0.167 120.542 120.400 -0.041 0.000 2.398 243 D HA 0.453 5.094 4.640 0.002 0.000 0.247 243 D C 0.679 176.977 176.300 -0.004 0.000 1.227 243 D CA 0.477 54.467 54.000 -0.016 0.000 0.980 243 D CB 1.036 41.838 40.800 0.003 0.000 1.106 243 D HN 0.136 nan 8.370 nan 0.000 0.493 244 S N -0.127 115.566 115.700 -0.012 0.000 2.474 244 S HA 0.144 4.615 4.470 0.002 0.000 0.276 244 S C 1.207 175.781 174.600 -0.044 0.000 1.227 244 S CA -0.789 57.397 58.200 -0.024 0.000 1.050 244 S CB 0.382 63.552 63.200 -0.050 0.000 0.939 244 S HN 0.228 nan 8.310 nan 0.000 0.490 245 V N 6.167 126.063 119.914 -0.030 0.000 2.379 245 V HA -0.071 4.050 4.120 0.002 0.000 0.245 245 V C 2.730 178.560 176.094 -0.441 0.000 1.044 245 V CA 1.893 64.113 62.300 -0.133 0.000 1.036 245 V CB -1.386 30.440 31.823 0.004 0.000 0.664 245 V HN 0.966 nan 8.190 nan 0.000 0.453 246 A N 0.159 122.683 122.820 -0.493 0.000 1.927 246 A HA -0.226 4.095 4.320 0.002 0.000 0.220 246 A C 2.212 179.439 177.584 -0.596 0.000 1.185 246 A CA 2.146 53.647 52.037 -0.892 0.000 0.639 246 A CB -0.558 18.199 19.000 -0.404 0.000 0.820 246 A HN 0.523 nan 8.150 nan 0.000 0.451 247 L N -1.521 119.510 121.223 -0.320 0.000 2.209 247 L HA -0.033 4.308 4.340 0.002 0.000 0.207 247 L C 3.012 179.774 176.870 -0.181 0.000 1.094 247 L CA 0.742 55.456 54.840 -0.210 0.000 0.790 247 L CB -0.460 41.528 42.059 -0.119 0.000 0.932 247 L HN 0.425 nan 8.230 nan 0.000 0.447 248 A N -0.263 122.454 122.820 -0.173 0.000 1.930 248 A HA -0.103 4.218 4.320 0.002 0.000 0.217 248 A C 2.292 179.833 177.584 -0.072 0.000 1.175 248 A CA 1.294 53.297 52.037 -0.056 0.000 0.627 248 A CB -0.591 18.441 19.000 0.054 0.000 0.815 248 A HN 0.175 nan 8.150 nan 0.000 0.443 249 V N 0.190 119.879 119.914 -0.375 0.000 2.427 249 V HA -0.199 3.922 4.120 0.002 0.000 0.248 249 V C 2.491 178.454 176.094 -0.218 0.000 1.051 249 V CA 1.790 63.847 62.300 -0.405 0.000 1.048 249 V CB -0.640 30.746 31.823 -0.728 0.000 0.666 249 V HN 0.533 nan 8.190 nan 0.000 0.456 250 Q N 0.332 119.979 119.800 -0.256 0.000 2.364 250 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 250 Q C 0.593 176.554 176.000 -0.065 0.000 0.970 250 Q CA 0.595 56.300 55.803 -0.164 0.000 0.888 250 Q CB -0.461 28.179 28.738 -0.164 0.000 0.951 250 Q HN 0.657 nan 8.270 nan 0.000 0.469 251 N N 0.717 119.401 118.700 -0.028 0.000 2.502 251 N HA 0.352 5.093 4.740 0.002 0.000 0.280 251 N C -0.559 174.998 175.510 0.079 0.000 1.223 251 N CA -0.381 52.682 53.050 0.021 0.000 0.966 251 N CB 1.136 39.631 38.487 0.013 0.000 1.203 251 N HN -0.046 nan 8.380 nan 0.000 0.565 252 Q N -0.026 119.817 119.800 0.071 0.000 2.426 252 Q HA 0.443 4.784 4.340 0.002 0.000 0.278 252 Q C -1.718 174.312 176.000 0.050 0.000 1.007 252 Q CA -0.463 55.391 55.803 0.085 0.000 0.850 252 Q CB 1.801 30.593 28.738 0.090 0.000 1.427 252 Q HN 0.499 nan 8.270 nan 0.000 0.391 259 P HA -0.091 nan 4.420 nan 0.000 0.229 259 P C 1.217 178.420 177.300 -0.162 0.000 1.147 259 P CA 0.745 63.773 63.100 -0.120 0.000 0.766 259 P CB 0.068 31.705 31.700 -0.104 0.000 0.775 260 R N -1.296 119.060 120.500 -0.240 0.000 2.276 260 R HA -0.024 4.317 4.340 0.002 0.000 0.203 260 R C 0.048 175.946 176.300 -0.670 0.000 1.017 260 R CA 0.626 56.460 56.100 -0.442 0.000 1.010 260 R CB -0.075 29.886 30.300 -0.566 0.000 0.900 260 R HN 0.344 nan 8.270 nan 0.000 0.469 261 H N -1.521 117.472 119.070 -0.128 0.000 2.747 261 H HA 0.225 4.782 4.556 0.002 0.000 0.371 261 H C -0.240 175.054 175.328 -0.057 0.000 1.161 261 H CA -0.512 55.480 56.048 -0.094 0.000 1.167 261 H CB 1.799 31.502 29.762 -0.099 0.000 1.732 261 H HN 0.071 nan 8.280 nan 0.000 0.544 262 S N 0.492 116.243 115.700 0.086 0.000 2.587 262 S HA -0.013 4.458 4.470 0.002 0.000 0.260 262 S C 0.928 175.579 174.600 0.084 0.000 1.353 262 S CA 0.003 58.229 58.200 0.044 0.000 0.995 262 S CB 0.785 64.001 63.200 0.026 0.000 0.912 262 S HN 0.693 nan 8.310 nan 0.000 0.568 263 S N 1.588 117.322 115.700 0.057 0.000 2.402 263 S HA -0.005 4.467 4.470 0.002 0.000 0.229 263 S C 2.247 176.938 174.600 0.150 0.000 1.021 263 S CA 0.620 58.887 58.200 0.111 0.000 0.974 263 S CB -1.230 62.001 63.200 0.051 0.000 0.800 263 S HN 1.001 nan 8.310 nan 0.000 0.484 264 A N 2.427 125.295 122.820 0.080 0.000 1.884 264 A HA -0.129 4.192 4.320 0.002 0.000 0.219 264 A C 2.188 179.805 177.584 0.055 0.000 1.197 264 A CA 1.619 53.688 52.037 0.053 0.000 0.637 264 A CB -1.007 18.002 19.000 0.015 0.000 0.827 264 A HN 0.473 nan 8.150 nan 0.000 0.450 265 L N -3.103 118.155 121.223 0.058 0.000 2.056 265 L HA -0.193 4.148 4.340 0.002 0.000 0.207 265 L C 2.532 179.430 176.870 0.047 0.000 1.078 265 L CA 1.537 56.386 54.840 0.016 0.000 0.749 265 L CB -0.425 41.618 42.059 -0.027 0.000 0.901 265 L HN 0.741 nan 8.230 nan 0.000 0.433 266 W N 0.995 122.265 121.300 -0.049 0.000 2.335 266 W HA -0.243 4.419 4.660 0.002 0.000 0.311 266 W C 2.727 179.237 176.519 -0.015 0.000 1.213 266 W CA 1.624 58.953 57.345 -0.027 0.000 1.274 266 W CB -0.159 29.299 29.460 -0.003 0.000 1.148 266 W HN 0.148 nan 8.180 nan 0.000 0.498 267 Q N -0.265 119.641 119.800 0.177 0.000 2.084 267 Q HA -0.231 4.111 4.340 0.002 0.000 0.202 267 Q C 2.305 178.273 176.000 -0.054 0.000 0.978 267 Q CA 1.889 57.725 55.803 0.055 0.000 0.844 267 Q CB -0.697 28.101 28.738 0.100 0.000 0.898 267 Q HN 0.364 nan 8.270 nan 0.000 0.426 268 L N 0.141 121.337 121.223 -0.047 0.000 2.012 268 L HA -0.235 4.106 4.340 0.002 0.000 0.210 268 L C 2.381 179.180 176.870 -0.120 0.000 1.073 268 L CA 0.720 55.520 54.840 -0.067 0.000 0.748 268 L CB -0.415 41.610 42.059 -0.058 0.000 0.891 268 L HN 0.278 nan 8.230 nan 0.000 0.431 269 L N -0.063 121.055 121.223 -0.176 0.000 1.989 269 L HA -0.239 4.102 4.340 0.002 0.000 0.211 269 L C 2.274 178.973 176.870 -0.285 0.000 1.071 269 L CA 1.865 56.566 54.840 -0.231 0.000 0.749 269 L CB -0.858 41.032 42.059 -0.282 0.000 0.890 269 L HN 0.256 nan 8.230 nan 0.000 0.431 270 N N -0.577 117.889 118.700 -0.390 0.000 2.223 270 N HA -0.169 4.572 4.740 0.002 0.000 0.185 270 N C 1.990 177.392 175.510 -0.179 0.000 1.016 270 N CA 1.557 54.395 53.050 -0.353 0.000 0.863 270 N CB -0.158 38.055 38.487 -0.457 0.000 0.983 270 N HN 0.660 nan 8.380 nan 0.000 0.429 271 S N 0.303 115.926 115.700 -0.128 0.000 2.371 271 S HA -0.017 4.454 4.470 0.002 0.000 0.224 271 S C 2.095 176.669 174.600 -0.043 0.000 1.029 271 S CA 0.564 58.727 58.200 -0.061 0.000 0.978 271 S CB -0.206 62.971 63.200 -0.039 0.000 0.833 271 S HN 0.164 nan 8.310 nan 0.000 0.466 272 M N 0.758 120.314 119.600 -0.073 0.000 2.132 272 M HA 0.162 4.643 4.480 0.002 0.000 0.263 272 M C 1.323 177.587 176.300 -0.060 0.000 1.065 272 M CA 1.238 56.505 55.300 -0.055 0.000 1.122 272 M CB -0.445 32.099 32.600 -0.092 0.000 1.365 272 M HN 0.286 nan 8.290 nan 0.000 0.411 273 M N 1.668 121.154 119.600 -0.190 0.000 3.533 273 M HA 0.092 4.573 4.480 0.002 0.000 0.217 273 M C 0.227 176.564 176.300 0.061 0.000 1.269 273 M CA -0.104 55.007 55.300 -0.315 0.000 1.435 273 M CB -0.895 31.370 32.600 -0.558 0.000 1.105 273 M HN 0.161 nan 8.290 nan 0.000 0.555 274 T N -2.940 111.726 114.554 0.186 0.000 2.845 274 T HA 0.343 4.694 4.350 0.002 0.000 0.288 274 T C 1.049 175.949 174.700 0.334 0.000 0.980 274 T CA -0.870 61.351 62.100 0.202 0.000 1.071 274 T CB 2.027 70.949 68.868 0.091 0.000 0.941 274 T HN 0.099 nan 8.240 nan 0.000 0.487 275 V N 1.485 121.538 119.914 0.233 0.000 2.407 275 V HA 0.016 4.137 4.120 0.002 0.000 0.245 275 V C 1.342 177.433 176.094 -0.005 0.000 1.041 275 V CA 1.322 63.670 62.300 0.080 0.000 1.040 275 V CB -0.655 31.186 31.823 0.030 0.000 0.671 275 V HN 0.986 nan 8.190 nan 0.000 0.455 276 D N 1.419 121.838 120.400 0.032 0.000 2.346 276 D HA 0.051 4.692 4.640 0.002 0.000 0.260 276 D C -1.370 174.958 176.300 0.048 0.000 1.252 276 D CA -2.112 51.907 54.000 0.032 0.000 0.895 276 D CB 1.497 42.326 40.800 0.047 0.000 1.097 276 D HN 0.170 nan 8.370 nan 0.000 0.489 277 P HA -0.137 nan 4.420 nan 0.000 0.226 277 P C 0.979 178.318 177.300 0.066 0.000 1.153 277 P CA 0.737 63.859 63.100 0.035 0.000 0.777 277 P CB 0.156 31.860 31.700 0.006 0.000 0.794 278 H N 0.566 119.627 119.070 -0.015 0.000 2.495 278 H HA 0.015 4.572 4.556 0.002 0.000 0.287 278 H C 1.458 176.788 175.328 0.004 0.000 1.033 278 H CA 1.379 57.425 56.048 -0.004 0.000 1.307 278 H CB -0.077 29.689 29.762 0.006 0.000 1.401 278 H HN -0.031 nan 8.280 nan 0.000 0.555 279 Q N -0.051 119.715 119.800 -0.058 0.000 2.194 279 Q HA 0.148 4.489 4.340 0.002 0.000 0.214 279 Q C 0.237 176.211 176.000 -0.043 0.000 0.838 279 Q CA -0.100 55.644 55.803 -0.097 0.000 0.972 279 Q CB 0.839 29.542 28.738 -0.058 0.000 1.131 279 Q HN 0.322 nan 8.270 nan 0.000 0.498 280 R N 2.644 123.127 120.500 -0.028 0.000 2.410 280 R HA 0.250 4.591 4.340 0.002 0.000 0.288 280 R C -2.243 174.010 176.300 -0.077 0.000 1.051 280 R CA -1.495 54.593 56.100 -0.019 0.000 1.021 280 R CB 0.730 31.043 30.300 0.022 0.000 1.032 280 R HN -0.086 nan 8.270 nan 0.000 0.481 281 P HA 0.069 nan 4.420 nan 0.000 0.274 281 P C -0.853 176.408 177.300 -0.064 0.000 1.237 281 P CA -0.036 63.055 63.100 -0.016 0.000 0.793 281 P CB 0.830 32.545 31.700 0.025 0.000 0.977 282 H N 0.487 119.583 119.070 0.043 0.000 2.509 282 H HA 0.170 4.727 4.556 0.002 0.000 0.359 282 H C 1.523 176.889 175.328 0.063 0.000 1.253 282 H CA -0.498 55.584 56.048 0.056 0.000 1.373 282 H CB 0.938 30.729 29.762 0.048 0.000 1.555 282 H HN 0.233 nan 8.280 nan 0.000 0.586 283 I N 1.584 122.292 120.570 0.230 0.000 2.226 283 I HA -0.144 4.027 4.170 0.002 0.000 0.245 283 I C -0.779 175.407 176.117 0.114 0.000 1.100 283 I CA 0.863 62.255 61.300 0.153 0.000 1.374 283 I CB -1.179 36.920 38.000 0.166 0.000 1.057 283 I HN 0.514 nan 8.210 nan 0.000 0.413 284 P HA -0.213 nan 4.420 nan 0.000 0.215 284 P C 1.962 179.300 177.300 0.064 0.000 1.157 284 P CA 1.249 64.394 63.100 0.074 0.000 0.874 284 P CB -0.020 31.711 31.700 0.053 0.000 0.790 285 L N -1.025 120.246 121.223 0.079 0.000 2.017 285 L HA -0.132 4.210 4.340 0.002 0.000 0.208 285 L C 2.235 179.133 176.870 0.047 0.000 1.073 285 L CA 1.739 56.615 54.840 0.062 0.000 0.745 285 L CB -1.426 40.679 42.059 0.077 0.000 0.894 285 L HN -0.121 nan 8.230 nan 0.000 0.432 286 L N -1.269 119.985 121.223 0.052 0.000 2.012 286 L HA -0.273 4.068 4.340 0.002 0.000 0.210 286 L C 2.594 179.477 176.870 0.023 0.000 1.073 286 L CA 1.500 56.359 54.840 0.031 0.000 0.748 286 L CB -0.688 41.391 42.059 0.033 0.000 0.891 286 L HN 0.303 nan 8.230 nan 0.000 0.431 287 L N -0.594 120.648 121.223 0.033 0.000 2.043 287 L HA -0.249 4.092 4.340 0.002 0.000 0.212 287 L C 2.767 179.649 176.870 0.020 0.000 1.075 287 L CA 1.416 56.273 54.840 0.028 0.000 0.752 287 L CB -0.518 41.565 42.059 0.039 0.000 0.891 287 L HN 0.281 nan 8.230 nan 0.000 0.432 288 S N -0.652 115.062 115.700 0.023 0.000 2.365 288 S HA -0.285 4.186 4.470 0.002 0.000 0.225 288 S C 1.870 176.473 174.600 0.005 0.000 1.039 288 S CA 1.459 59.669 58.200 0.016 0.000 1.033 288 S CB -0.364 62.847 63.200 0.018 0.000 0.887 288 S HN 0.490 nan 8.310 nan 0.000 0.447 289 Q N 0.691 120.493 119.800 0.003 0.000 2.046 289 Q HA 0.056 4.397 4.340 0.002 0.000 0.200 289 Q C 2.324 178.309 176.000 -0.025 0.000 0.975 289 Q CA 1.049 56.847 55.803 -0.008 0.000 0.836 289 Q CB -0.414 28.322 28.738 -0.004 0.000 0.896 289 Q HN 0.455 nan 8.270 nan 0.000 0.428 290 L N 0.733 121.939 121.223 -0.028 0.000 2.079 290 L HA -0.233 4.108 4.340 0.002 0.000 0.210 290 L C 2.207 179.036 176.870 -0.069 0.000 1.081 290 L CA 1.272 56.079 54.840 -0.055 0.000 0.752 290 L CB -0.370 41.664 42.059 -0.042 0.000 0.896 290 L HN 0.287 nan 8.230 nan 0.000 0.433 291 E N -0.041 120.138 120.200 -0.035 0.000 2.072 291 E HA -0.201 4.150 4.350 0.002 0.000 0.191 291 E C 2.321 178.897 176.600 -0.040 0.000 0.985 291 E CA 1.034 57.417 56.400 -0.029 0.000 0.801 291 E CB -0.155 29.547 29.700 0.003 0.000 0.750 291 E HN 0.499 nan 8.360 nan 0.000 0.452 292 A N 0.917 123.718 122.820 -0.032 0.000 1.978 292 A HA -0.164 4.157 4.320 0.002 0.000 0.220 292 A C 2.086 179.638 177.584 -0.054 0.000 1.170 292 A CA 1.134 53.152 52.037 -0.032 0.000 0.636 292 A CB -0.428 18.560 19.000 -0.020 0.000 0.810 292 A HN 0.152 nan 8.150 nan 0.000 0.448 293 L N -2.334 118.842 121.223 -0.079 0.000 2.307 293 L HA 0.106 4.447 4.340 0.002 0.000 0.211 293 L C 0.903 177.667 176.870 -0.178 0.000 1.099 293 L CA 0.409 55.184 54.840 -0.108 0.000 0.816 293 L CB 0.145 42.140 42.059 -0.107 0.000 0.952 293 L HN 0.453 nan 8.230 nan 0.000 0.455 294 Q N 0.382 120.043 119.800 -0.232 0.000 2.263 294 Q HA 0.356 4.697 4.340 0.002 0.000 0.262 294 Q C -2.681 173.129 176.000 -0.317 0.000 0.984 294 Q CA -1.764 53.791 55.803 -0.414 0.000 0.813 294 Q CB 2.189 30.488 28.738 -0.732 0.000 1.299 294 Q HN -0.221 nan 8.270 nan 0.000 0.428 295 P HA 0.260 nan 4.420 nan 0.000 0.271 295 P C -2.491 174.772 177.300 -0.062 0.000 1.216 295 P CA -0.909 62.136 63.100 -0.091 0.000 0.776 295 P CB 0.298 32.053 31.700 0.091 0.000 0.881 296 P HA 0.305 nan 4.420 nan 0.000 0.293 296 P C -1.947 175.345 177.300 -0.014 0.000 1.304 296 P CA -0.829 62.246 63.100 -0.042 0.000 0.767 296 P CB 1.186 32.857 31.700 -0.048 0.000 1.247 297 A N 0.000 122.814 122.820 -0.010 0.000 2.254 297 A HA 0.000 4.321 4.320 0.002 0.000 0.244 297 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 297 A CB 0.000 19.000 19.000 0.000 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486