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 3gb9_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYKN TAEWLLSHTK HRPQVAIICG SGLGGLTDKL TQAQIFDYGE DATA SEQUENCE IPNFPRSTVP GHAGRLVFGF LNGRACVMMQ GRFHMYEGYP LWKVTFPVRV DATA SEQUENCE FHLLGVDTLV VTNAAGGLNP KFEVGDIMLI RDHINLPGFS GQNPLRGPND DATA SEQUENCE ERFGDRFPAM SDAYDRTMRQ RALSTWKQMG EQRELQEGTY VMVAGPSFQT DATA SEQUENCE VAECRVLQKL GADAVGMSTV PEVIVARHCG LRVFGFSLIT DKVIMDYESL DATA SEQUENCE EKANHEEVLA AGKQAAQKLE QFVSILMASI PLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.781 175.510 -1.216 0.000 1.280 3 N CA 0.000 52.546 53.050 -0.840 0.000 0.885 3 N CB 0.000 37.755 38.487 -1.220 0.000 1.341 4 G N -0.191 107.893 108.800 -1.192 0.000 2.693 4 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.240 4 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.240 4 G C -0.493 173.973 174.900 -0.723 0.000 1.102 4 G CA 1.331 45.723 45.100 -1.180 0.000 0.694 4 G HN 0.499 nan 8.290 nan 0.000 0.531 5 Y N 2.317 122.440 120.300 -0.296 0.000 2.330 5 Y HA 0.568 5.118 4.550 -0.001 0.000 0.336 5 Y C 1.179 176.997 175.900 -0.136 0.000 1.036 5 Y CA -0.320 57.644 58.100 -0.227 0.000 1.125 5 Y CB 1.513 39.751 38.460 -0.370 0.000 1.194 5 Y HN 0.349 nan 8.280 nan 0.000 0.469 6 T N -1.332 113.261 114.554 0.064 0.000 2.816 6 T HA 0.065 4.414 4.350 -0.001 0.000 0.282 6 T C 0.895 175.749 174.700 0.256 0.000 0.993 6 T CA -0.392 61.796 62.100 0.146 0.000 0.994 6 T CB 0.584 69.513 68.868 0.102 0.000 1.025 6 T HN 0.663 nan 8.240 nan 0.000 0.529 7 Y N 1.125 121.585 120.300 0.268 0.000 2.165 7 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 7 Y C 2.504 178.555 175.900 0.252 0.000 1.155 7 Y CA 2.092 60.407 58.100 0.357 0.000 1.164 7 Y CB -0.320 38.225 38.460 0.142 0.000 0.978 7 Y HN 0.693 nan 8.280 nan 0.000 0.513 8 E N 0.249 120.566 120.200 0.195 0.000 2.118 8 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 8 E C 1.798 178.412 176.600 0.024 0.000 0.992 8 E CA 1.401 57.852 56.400 0.085 0.000 0.804 8 E CB -0.391 29.371 29.700 0.104 0.000 0.741 8 E HN 0.616 nan 8.360 nan 0.000 0.458 9 D N 0.047 120.453 120.400 0.010 0.000 2.092 9 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 9 D C 2.036 178.310 176.300 -0.043 0.000 0.994 9 D CA 1.061 55.048 54.000 -0.022 0.000 0.828 9 D CB -0.518 40.269 40.800 -0.022 0.000 0.963 9 D HN 0.279 nan 8.370 nan 0.000 0.450 10 Y N 1.217 121.509 120.300 -0.014 0.000 2.128 10 Y HA -0.151 4.398 4.550 -0.001 0.000 0.284 10 Y C 2.529 178.321 175.900 -0.179 0.000 1.154 10 Y CA 1.070 59.066 58.100 -0.174 0.000 1.149 10 Y CB -0.439 37.917 38.460 -0.174 0.000 0.976 10 Y HN -0.094 nan 8.280 nan 0.000 0.505 11 K N 0.157 120.510 120.400 -0.080 0.000 2.026 11 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 11 K C 1.803 178.410 176.600 0.013 0.000 1.048 11 K CA 1.533 57.760 56.287 -0.099 0.000 0.929 11 K CB -0.111 32.287 32.500 -0.169 0.000 0.713 11 K HN 0.240 nan 8.250 nan 0.000 0.439 12 N N 0.041 118.764 118.700 0.037 0.000 2.149 12 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 12 N C 1.649 177.239 175.510 0.133 0.000 1.019 12 N CA 1.662 54.763 53.050 0.086 0.000 0.857 12 N CB -0.545 37.985 38.487 0.072 0.000 0.997 12 N HN 0.228 nan 8.380 nan 0.000 0.426 13 T N 0.988 115.609 114.554 0.113 0.000 2.737 13 T HA 0.003 4.353 4.350 -0.001 0.000 0.265 13 T C 2.022 176.833 174.700 0.186 0.000 1.038 13 T CA 1.302 63.493 62.100 0.152 0.000 1.144 13 T CB -0.333 68.645 68.868 0.184 0.000 0.866 13 T HN 0.329 nan 8.240 nan 0.000 0.434 14 A N 1.559 124.449 122.820 0.117 0.000 1.908 14 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 14 A C 2.185 179.846 177.584 0.129 0.000 1.181 14 A CA 1.768 53.874 52.037 0.115 0.000 0.627 14 A CB -0.596 18.437 19.000 0.056 0.000 0.818 14 A HN 0.564 nan 8.150 nan 0.000 0.445 15 E N -1.819 118.456 120.200 0.124 0.000 2.110 15 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 15 E C 1.743 178.444 176.600 0.168 0.000 0.988 15 E CA 1.246 57.716 56.400 0.116 0.000 0.804 15 E CB -0.226 29.537 29.700 0.104 0.000 0.745 15 E HN 0.854 nan 8.360 nan 0.000 0.458 16 W N 1.229 122.553 121.300 0.041 0.000 2.355 16 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 16 W C 1.748 178.301 176.519 0.057 0.000 1.206 16 W CA 1.264 58.649 57.345 0.066 0.000 1.284 16 W CB -0.215 29.232 29.460 -0.023 0.000 1.145 16 W HN -0.035 nan 8.180 nan 0.000 0.502 17 L N 0.250 121.660 121.223 0.312 0.000 2.042 17 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 17 L C 2.497 179.295 176.870 -0.120 0.000 1.076 17 L CA 1.308 56.145 54.840 -0.005 0.000 0.749 17 L CB -0.989 41.134 42.059 0.106 0.000 0.893 17 L HN 0.077 nan 8.230 nan 0.000 0.432 18 L N -0.586 120.625 121.223 -0.019 0.000 2.191 18 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 18 L C 2.525 179.332 176.870 -0.106 0.000 1.103 18 L CA 1.386 56.197 54.840 -0.050 0.000 0.769 18 L CB -0.381 41.678 42.059 0.001 0.000 0.908 18 L HN 0.397 nan 8.230 nan 0.000 0.438 19 S N -3.034 112.588 115.700 -0.131 0.000 2.575 19 S HA -0.022 4.447 4.470 -0.001 0.000 0.215 19 S C 1.183 175.514 174.600 -0.449 0.000 0.966 19 S CA -0.054 58.004 58.200 -0.237 0.000 0.911 19 S CB -0.182 62.887 63.200 -0.219 0.000 0.780 19 S HN 0.456 nan 8.310 nan 0.000 0.514 20 H N 0.481 119.306 119.070 -0.409 0.000 2.755 20 H HA 0.426 4.981 4.556 -0.001 0.000 0.273 20 H C 0.207 175.478 175.328 -0.096 0.000 1.055 20 H CA 0.390 56.225 56.048 -0.355 0.000 1.191 20 H CB 1.082 30.403 29.762 -0.735 0.000 1.536 20 H HN 0.383 nan 8.280 nan 0.000 0.529 21 T N -0.709 113.801 114.554 -0.074 0.000 2.909 21 T HA 0.238 4.587 4.350 -0.001 0.000 0.299 21 T C 0.454 175.062 174.700 -0.153 0.000 1.073 21 T CA -0.721 61.319 62.100 -0.101 0.000 0.999 21 T CB 1.384 70.103 68.868 -0.249 0.000 1.098 21 T HN 0.104 nan 8.240 nan 0.000 0.477 22 K N 1.343 121.643 120.400 -0.167 0.000 2.418 22 K HA 0.084 4.404 4.320 -0.001 0.000 0.195 22 K C 0.561 177.055 176.600 -0.177 0.000 1.035 22 K CA 0.073 56.255 56.287 -0.176 0.000 1.003 22 K CB 0.028 32.410 32.500 -0.198 0.000 0.793 22 K HN 0.580 nan 8.250 nan 0.000 0.494 23 H N 1.286 120.288 119.070 -0.113 0.000 2.790 23 H HA 0.141 4.696 4.556 -0.001 0.000 0.358 23 H C 0.223 175.534 175.328 -0.029 0.000 1.103 23 H CA 0.534 56.536 56.048 -0.076 0.000 1.426 23 H CB 0.700 30.429 29.762 -0.056 0.000 1.424 23 H HN -0.154 nan 8.280 nan 0.000 0.599 24 R N 3.071 123.663 120.500 0.153 0.000 2.607 24 R HA 0.234 4.573 4.340 -0.001 0.000 0.278 24 R C -2.657 173.711 176.300 0.113 0.000 1.637 24 R CA -1.739 54.434 56.100 0.122 0.000 1.325 24 R CB 1.320 31.666 30.300 0.077 0.000 1.211 24 R HN 0.523 nan 8.270 nan 0.000 0.565 25 P HA 0.176 nan 4.420 nan 0.000 0.278 25 P C -0.058 177.250 177.300 0.013 0.000 1.238 25 P CA -0.283 62.836 63.100 0.032 0.000 0.794 25 P CB 1.713 33.399 31.700 -0.023 0.000 0.955 26 Q N 1.261 121.058 119.800 -0.005 0.000 2.423 26 Q HA 0.129 4.468 4.340 -0.001 0.000 0.231 26 Q C -0.274 175.713 176.000 -0.021 0.000 0.894 26 Q CA 0.567 56.376 55.803 0.009 0.000 0.938 26 Q CB 0.641 29.401 28.738 0.036 0.000 1.079 26 Q HN 0.280 nan 8.270 nan 0.000 0.552 27 V N 1.668 121.545 119.914 -0.062 0.000 2.459 27 V HA 0.630 4.749 4.120 -0.001 0.000 0.295 27 V C -0.471 175.485 176.094 -0.230 0.000 1.029 27 V CA -0.645 61.597 62.300 -0.095 0.000 0.874 27 V CB 1.303 33.100 31.823 -0.043 0.000 0.985 27 V HN 0.280 nan 8.190 nan 0.000 0.438 28 A N 6.179 128.815 122.820 -0.307 0.000 2.305 28 A HA 0.898 5.217 4.320 -0.001 0.000 0.322 28 A C -0.671 176.711 177.584 -0.336 0.000 1.187 28 A CA -0.504 51.217 52.037 -0.527 0.000 0.825 28 A CB 0.590 19.045 19.000 -0.909 0.000 1.164 28 A HN 0.775 nan 8.150 nan 0.000 0.498 29 I N 2.755 123.141 120.570 -0.306 0.000 2.436 29 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 29 I C -0.833 175.211 176.117 -0.122 0.000 1.010 29 I CA -0.280 60.907 61.300 -0.189 0.000 1.098 29 I CB 1.843 39.750 38.000 -0.154 0.000 1.266 29 I HN 0.497 nan 8.210 nan 0.000 0.434 30 I N 5.330 125.860 120.570 -0.067 0.000 2.304 30 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 30 I C -0.286 175.817 176.117 -0.023 0.000 1.018 30 I CA -0.373 60.917 61.300 -0.017 0.000 1.260 30 I CB 1.064 39.067 38.000 0.005 0.000 1.390 30 I HN 0.552 nan 8.210 nan 0.000 0.475 31 C N 5.857 125.148 119.300 -0.014 0.000 2.415 31 C HA 0.482 4.942 4.460 -0.001 0.000 0.369 31 C C 1.299 176.299 174.990 0.017 0.000 1.279 31 C CA -0.606 58.411 59.018 -0.001 0.000 1.886 31 C CB -0.308 27.429 27.740 -0.005 0.000 2.468 31 C HN 0.936 nan 8.230 nan 0.000 0.553 32 G N 1.992 110.816 108.800 0.040 0.000 2.588 32 G HA2 0.359 4.318 3.960 -0.001 0.000 0.278 32 G HA3 0.359 4.318 3.960 -0.001 0.000 0.278 32 G C 0.049 175.001 174.900 0.086 0.000 1.307 32 G CA -0.222 44.924 45.100 0.077 0.000 1.016 32 G HN 0.792 nan 8.290 nan 0.000 0.503 33 S N -0.932 114.842 115.700 0.123 0.000 2.498 33 S HA 0.409 4.878 4.470 -0.001 0.000 0.281 33 S C 1.515 176.165 174.600 0.083 0.000 1.265 33 S CA 1.014 59.283 58.200 0.114 0.000 1.071 33 S CB -0.190 63.093 63.200 0.139 0.000 0.894 33 S HN 2.192 nan 8.310 nan 0.000 0.491 34 G N 3.754 112.593 108.800 0.064 0.000 2.205 34 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.261 34 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.261 34 G C 0.459 175.383 174.900 0.040 0.000 0.980 34 G CA 0.486 45.616 45.100 0.049 0.000 0.632 34 G HN 0.750 nan 8.290 nan 0.000 0.533 35 L N 0.845 122.092 121.223 0.041 0.000 2.693 35 L HA 0.369 4.709 4.340 -0.001 0.000 0.235 35 L C 2.573 179.453 176.870 0.018 0.000 1.127 35 L CA 0.546 55.404 54.840 0.030 0.000 0.914 35 L CB 0.181 42.262 42.059 0.036 0.000 1.193 35 L HN 0.208 nan 8.230 nan 0.000 0.502 36 G N 0.490 109.300 108.800 0.017 0.000 2.516 36 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.221 36 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.221 36 G C 1.538 176.437 174.900 -0.001 0.000 1.107 36 G CA 0.760 45.863 45.100 0.004 0.000 0.747 36 G HN 0.485 nan 8.290 nan 0.000 0.567 37 G N 0.514 109.317 108.800 0.005 0.000 2.498 37 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 37 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 37 G C 1.574 176.474 174.900 -0.001 0.000 1.119 37 G CA 0.612 45.714 45.100 0.003 0.000 0.766 37 G HN 0.370 nan 8.290 nan 0.000 0.552 38 L N 2.053 123.274 121.223 -0.004 0.000 2.127 38 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 38 L C 3.140 179.999 176.870 -0.019 0.000 1.089 38 L CA 2.413 57.246 54.840 -0.011 0.000 0.757 38 L CB -1.042 41.007 42.059 -0.017 0.000 0.899 38 L HN 0.405 nan 8.230 nan 0.000 0.434 39 T N -4.706 109.835 114.554 -0.022 0.000 2.881 39 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 39 T C 1.464 176.153 174.700 -0.018 0.000 1.068 39 T CA 1.167 63.250 62.100 -0.029 0.000 1.131 39 T CB -0.488 68.361 68.868 -0.031 0.000 0.871 39 T HN 0.284 nan 8.240 nan 0.000 0.479 40 D N 1.461 121.856 120.400 -0.009 0.000 2.348 40 D HA 0.038 4.677 4.640 -0.001 0.000 0.216 40 D C 1.805 178.107 176.300 0.003 0.000 0.970 40 D CA 0.658 54.657 54.000 -0.002 0.000 0.889 40 D CB -0.088 40.713 40.800 0.001 0.000 0.912 40 D HN 0.538 nan 8.370 nan 0.000 0.524 41 K N -0.039 120.362 120.400 0.002 0.000 2.404 41 K HA 0.145 4.464 4.320 -0.001 0.000 0.194 41 K C 0.689 177.300 176.600 0.018 0.000 1.023 41 K CA -0.071 56.222 56.287 0.010 0.000 1.094 41 K CB 0.739 33.244 32.500 0.007 0.000 0.841 41 K HN 0.123 nan 8.250 nan 0.000 0.523 42 L N 1.974 123.203 121.223 0.010 0.000 2.417 42 L HA 0.077 4.417 4.340 -0.001 0.000 0.268 42 L C 0.782 177.686 176.870 0.055 0.000 1.158 42 L CA -0.139 54.713 54.840 0.020 0.000 0.819 42 L CB 0.815 42.859 42.059 -0.025 0.000 1.112 42 L HN 0.129 nan 8.230 nan 0.000 0.458 43 T N -1.241 113.382 114.554 0.116 0.000 2.932 43 T HA 0.395 4.744 4.350 -0.001 0.000 0.289 43 T C -0.137 174.702 174.700 0.232 0.000 1.039 43 T CA -0.725 61.464 62.100 0.147 0.000 1.024 43 T CB 1.709 70.660 68.868 0.139 0.000 1.090 43 T HN 0.503 nan 8.240 nan 0.000 0.496 44 Q N -0.892 119.031 119.800 0.205 0.000 2.453 44 Q HA -0.117 4.223 4.340 -0.001 0.000 0.294 44 Q C 0.261 176.405 176.000 0.240 0.000 1.295 44 Q CA 0.889 56.845 55.803 0.255 0.000 0.853 44 Q CB -2.386 26.593 28.738 0.401 0.000 1.193 44 Q HN 1.149 nan 8.270 nan 0.000 0.461 45 A N 0.435 123.323 122.820 0.113 0.000 2.425 45 A HA 0.428 4.747 4.320 -0.001 0.000 0.249 45 A C 0.185 177.801 177.584 0.053 0.000 1.084 45 A CA 0.036 52.091 52.037 0.031 0.000 0.781 45 A CB 0.681 19.684 19.000 0.005 0.000 1.019 45 A HN 0.331 nan 8.150 nan 0.000 0.490 46 Q N 1.720 121.538 119.800 0.031 0.000 2.310 46 Q HA 0.591 4.931 4.340 -0.001 0.000 0.270 46 Q C -1.576 174.406 176.000 -0.031 0.000 1.025 46 Q CA -0.391 55.411 55.803 -0.002 0.000 0.772 46 Q CB 1.193 29.960 28.738 0.048 0.000 1.253 46 Q HN 0.733 nan 8.270 nan 0.000 0.450 47 I N 3.548 124.026 120.570 -0.154 0.000 2.392 47 I HA 0.377 4.547 4.170 -0.001 0.000 0.295 47 I C -0.937 175.008 176.117 -0.287 0.000 0.985 47 I CA -0.559 60.679 61.300 -0.104 0.000 1.221 47 I CB 0.903 38.859 38.000 -0.075 0.000 1.366 47 I HN 0.533 nan 8.210 nan 0.000 0.467 48 F N 3.432 123.469 119.950 0.145 0.000 2.499 48 F HA 0.325 4.851 4.527 -0.001 0.000 0.333 48 F C -0.027 175.814 175.800 0.068 0.000 1.138 48 F CA -0.923 57.167 58.000 0.149 0.000 0.945 48 F CB 1.163 40.312 39.000 0.249 0.000 1.181 48 F HN 0.341 nan 8.300 nan 0.000 0.435 49 D N 2.442 122.952 120.400 0.184 0.000 2.345 49 D HA 0.017 4.656 4.640 -0.001 0.000 0.247 49 D C 1.074 177.455 176.300 0.135 0.000 1.108 49 D CA 0.064 54.104 54.000 0.066 0.000 0.894 49 D CB 0.711 41.522 40.800 0.018 0.000 1.203 49 D HN 0.383 nan 8.370 nan 0.000 0.430 50 Y N 1.317 121.576 120.300 -0.068 0.000 2.181 50 Y HA -0.152 4.397 4.550 -0.001 0.000 0.284 50 Y C 2.462 178.327 175.900 -0.058 0.000 1.179 50 Y CA 1.168 59.166 58.100 -0.171 0.000 1.179 50 Y CB -1.153 37.345 38.460 0.063 0.000 0.973 50 Y HN 0.533 nan 8.280 nan 0.000 0.519 51 G N -0.339 108.558 108.800 0.162 0.000 2.479 51 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 51 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 51 G C 1.481 176.392 174.900 0.019 0.000 1.115 51 G CA 0.850 46.006 45.100 0.092 0.000 0.757 51 G HN 0.478 nan 8.290 nan 0.000 0.560 52 E N -0.463 119.745 120.200 0.014 0.000 2.299 52 E HA 0.120 4.470 4.350 -0.001 0.000 0.193 52 E C 0.376 176.754 176.600 -0.370 0.000 0.998 52 E CA -0.073 56.307 56.400 -0.034 0.000 0.851 52 E CB 0.282 30.093 29.700 0.185 0.000 0.795 52 E HN 0.410 nan 8.360 nan 0.000 0.492 53 I N 3.577 123.925 120.570 -0.370 0.000 2.312 53 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 53 I C -2.258 173.596 176.117 -0.438 0.000 1.031 53 I CA -2.514 58.406 61.300 -0.635 0.000 1.293 53 I CB 0.634 38.399 38.000 -0.392 0.000 1.403 53 I HN -0.279 nan 8.210 nan 0.000 0.484 54 P HA 0.005 nan 4.420 nan 0.000 0.265 54 P C -0.027 177.206 177.300 -0.112 0.000 1.187 54 P CA 0.374 63.264 63.100 -0.351 0.000 0.766 54 P CB 0.280 31.734 31.700 -0.410 0.000 0.820 55 N N -1.220 117.424 118.700 -0.093 0.000 2.900 55 N HA -0.233 4.506 4.740 -0.001 0.000 0.240 55 N C -0.090 175.194 175.510 -0.378 0.000 0.953 55 N CA 0.938 53.904 53.050 -0.139 0.000 0.950 55 N CB -2.071 36.357 38.487 -0.099 0.000 1.102 55 N HN 0.377 nan 8.380 nan 0.000 0.593 56 F N 2.946 122.699 119.950 -0.327 0.000 2.538 56 F HA 0.184 4.710 4.527 -0.001 0.000 0.371 56 F C -1.358 174.258 175.800 -0.307 0.000 1.087 56 F CA -1.294 56.498 58.000 -0.347 0.000 1.250 56 F CB 0.355 39.272 39.000 -0.138 0.000 1.110 56 F HN -0.137 nan 8.300 nan 0.000 0.570 57 P HA 0.013 nan 4.420 nan 0.000 0.264 57 P C -0.541 176.727 177.300 -0.054 0.000 1.193 57 P CA 0.185 63.066 63.100 -0.366 0.000 0.763 57 P CB 0.367 31.560 31.700 -0.845 0.000 0.810 58 R N 1.714 122.225 120.500 0.018 0.000 2.643 58 R HA 0.201 4.540 4.340 -0.001 0.000 0.270 58 R C 0.398 176.853 176.300 0.259 0.000 1.061 58 R CA -0.023 56.162 56.100 0.141 0.000 1.107 58 R CB 0.262 30.605 30.300 0.071 0.000 0.999 58 R HN 0.454 nan 8.270 nan 0.000 0.460 59 S N 0.601 116.504 115.700 0.338 0.000 2.548 59 S HA 0.032 4.501 4.470 -0.001 0.000 0.277 59 S C 1.207 175.947 174.600 0.234 0.000 1.315 59 S CA -0.313 58.124 58.200 0.396 0.000 1.050 59 S CB 1.117 64.520 63.200 0.339 0.000 0.918 59 S HN 0.742 nan 8.310 nan 0.000 0.497 60 T N -0.816 113.871 114.554 0.223 0.000 3.010 60 T HA 0.221 4.571 4.350 -0.001 0.000 0.257 60 T C 0.504 175.248 174.700 0.074 0.000 1.020 60 T CA -0.041 62.093 62.100 0.056 0.000 0.938 60 T CB -0.332 68.454 68.868 -0.136 0.000 1.049 60 T HN 0.442 nan 8.240 nan 0.000 0.522 61 V N -0.310 119.694 119.914 0.150 0.000 2.966 61 V HA 0.778 4.897 4.120 -0.001 0.000 0.317 61 V C -2.777 173.373 176.094 0.093 0.000 1.070 61 V CA -2.601 59.777 62.300 0.130 0.000 1.008 61 V CB 0.347 32.288 31.823 0.196 0.000 1.070 61 V HN -0.029 nan 8.190 nan 0.000 0.457 62 P HA 0.571 nan 4.420 nan 0.000 0.269 62 P C 0.308 177.613 177.300 0.008 0.000 1.209 62 P CA 1.594 64.709 63.100 0.025 0.000 0.776 62 P CB 0.370 32.079 31.700 0.016 0.000 0.876 63 G N 0.656 109.424 108.800 -0.053 0.000 2.592 63 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.684 63 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.684 63 G C -1.107 173.731 174.900 -0.102 0.000 1.291 63 G CA -0.903 44.122 45.100 -0.124 0.000 0.891 63 G HN 0.709 nan 8.290 nan 0.000 0.544 64 H N 0.219 119.292 119.070 0.004 0.000 2.629 64 H HA 0.531 5.087 4.556 -0.001 0.000 0.357 64 H C 1.243 176.555 175.328 -0.027 0.000 1.121 64 H CA 0.188 56.230 56.048 -0.010 0.000 1.406 64 H CB 1.136 30.881 29.762 -0.028 0.000 1.456 64 H HN 0.989 nan 8.280 nan 0.000 0.579 65 A N 2.399 125.293 122.820 0.123 0.000 2.520 65 A HA 0.258 4.577 4.320 -0.001 0.000 0.235 65 A C 1.180 178.638 177.584 -0.210 0.000 1.065 65 A CA 0.202 52.255 52.037 0.027 0.000 0.764 65 A CB -0.258 18.793 19.000 0.085 0.000 1.002 65 A HN 0.841 nan 8.150 nan 0.000 0.502 66 G N 0.664 109.146 108.800 -0.530 0.000 2.590 66 G HA2 0.466 4.425 3.960 -0.001 0.000 0.276 66 G HA3 0.466 4.425 3.960 -0.001 0.000 0.276 66 G C 0.161 174.305 174.900 -1.260 0.000 1.337 66 G CA 0.007 44.535 45.100 -0.953 0.000 1.030 66 G HN 1.201 nan 8.290 nan 0.000 0.534 67 R N -1.984 117.988 120.500 -0.880 0.000 2.680 67 R HA 0.559 4.899 4.340 -0.001 0.000 0.269 67 R C -2.119 174.227 176.300 0.078 0.000 1.026 67 R CA -1.059 54.850 56.100 -0.318 0.000 0.889 67 R CB 1.284 31.497 30.300 -0.145 0.000 1.241 67 R HN 0.350 nan 8.270 nan 0.000 0.463 68 L N 1.901 123.265 121.223 0.236 0.000 2.272 68 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 68 L C -1.012 175.965 176.870 0.179 0.000 1.032 68 L CA -0.576 54.391 54.840 0.212 0.000 0.810 68 L CB 1.977 44.190 42.059 0.257 0.000 1.205 68 L HN 0.525 nan 8.230 nan 0.000 0.422 69 V N 5.215 125.130 119.914 0.001 0.000 2.409 69 V HA 0.443 4.563 4.120 -0.001 0.000 0.291 69 V C -0.315 175.678 176.094 -0.167 0.000 1.020 69 V CA -0.659 61.642 62.300 0.003 0.000 0.848 69 V CB 1.181 32.984 31.823 -0.033 0.000 0.990 69 V HN 0.385 nan 8.190 nan 0.000 0.430 70 F N 2.787 122.671 119.950 -0.111 0.000 2.399 70 F HA 0.899 5.425 4.527 -0.001 0.000 0.334 70 F C 0.954 176.383 175.800 -0.618 0.000 1.097 70 F CA 0.445 58.248 58.000 -0.329 0.000 1.076 70 F CB 1.970 40.792 39.000 -0.296 0.000 1.162 70 F HN 0.767 nan 8.300 nan 0.000 0.495 71 G N 1.286 109.741 108.800 -0.575 0.000 2.360 71 G HA2 0.362 4.321 3.960 -0.001 0.000 0.276 71 G HA3 0.362 4.321 3.960 -0.001 0.000 0.276 71 G C -2.182 172.397 174.900 -0.535 0.000 1.256 71 G CA -0.950 43.800 45.100 -0.584 0.000 0.890 71 G HN 0.259 nan 8.290 nan 0.000 0.486 72 F N -0.155 119.793 119.950 -0.004 0.000 2.495 72 F HA 0.743 5.270 4.527 -0.001 0.000 0.327 72 F C -0.133 175.667 175.800 0.001 0.000 1.103 72 F CA -0.781 57.232 58.000 0.021 0.000 0.949 72 F CB 2.249 41.282 39.000 0.056 0.000 1.142 72 F HN 0.365 nan 8.300 nan 0.000 0.457 73 L N 4.459 125.778 121.223 0.160 0.000 2.316 73 L HA 0.500 4.840 4.340 -0.001 0.000 0.280 73 L C -0.114 176.811 176.870 0.091 0.000 1.006 73 L CA -0.483 54.409 54.840 0.086 0.000 0.836 73 L CB 0.677 42.751 42.059 0.024 0.000 1.221 73 L HN 0.619 nan 8.230 nan 0.000 0.418 74 N N 4.335 123.080 118.700 0.074 0.000 2.701 74 N HA -0.221 4.519 4.740 -0.001 0.000 0.250 74 N C 1.006 176.557 175.510 0.069 0.000 1.046 74 N CA 1.558 54.642 53.050 0.056 0.000 0.733 74 N CB -1.036 37.473 38.487 0.037 0.000 0.973 74 N HN 1.169 nan 8.380 nan 0.000 0.541 75 G N -1.932 106.933 108.800 0.108 0.000 2.279 75 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.223 75 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.223 75 G C 0.175 175.222 174.900 0.246 0.000 1.015 75 G CA 0.232 45.387 45.100 0.092 0.000 0.621 75 G HN 0.625 nan 8.290 nan 0.000 0.506 76 R N 1.839 122.479 120.500 0.234 0.000 2.340 76 R HA 0.682 5.021 4.340 -0.001 0.000 0.300 76 R C 0.710 177.157 176.300 0.244 0.000 1.069 76 R CA 0.483 56.715 56.100 0.220 0.000 0.984 76 R CB 0.557 30.924 30.300 0.112 0.000 1.003 76 R HN 0.914 nan 8.270 nan 0.000 0.459 77 A N 4.484 127.427 122.820 0.204 0.000 2.505 77 A HA 0.226 4.545 4.320 -0.001 0.000 0.271 77 A C -0.374 177.139 177.584 -0.118 0.000 1.112 77 A CA -0.153 51.827 52.037 -0.095 0.000 0.781 77 A CB -0.420 18.584 19.000 0.007 0.000 1.059 77 A HN 0.762 nan 8.150 nan 0.000 0.508 78 C N 1.652 120.820 119.300 -0.221 0.000 2.614 78 C HA 0.753 5.213 4.460 -0.001 0.000 0.320 78 C C 0.106 174.897 174.990 -0.331 0.000 1.200 78 C CA -0.567 58.317 59.018 -0.224 0.000 1.700 78 C CB 1.621 29.250 27.740 -0.185 0.000 2.275 78 C HN 0.804 nan 8.230 nan 0.000 0.492 79 V N 3.707 123.352 119.914 -0.448 0.000 2.656 79 V HA 0.726 4.846 4.120 -0.001 0.000 0.307 79 V C -0.929 174.839 176.094 -0.543 0.000 1.051 79 V CA -0.346 61.538 62.300 -0.693 0.000 0.893 79 V CB 1.729 32.946 31.823 -1.010 0.000 0.999 79 V HN 0.951 nan 8.190 nan 0.000 0.426 80 M N 6.563 125.920 119.600 -0.406 0.000 2.259 80 M HA 0.570 5.050 4.480 -0.001 0.000 0.304 80 M C -0.952 175.290 176.300 -0.097 0.000 1.019 80 M CA -0.404 54.761 55.300 -0.225 0.000 0.922 80 M CB 2.007 34.510 32.600 -0.161 0.000 1.600 80 M HN 0.673 nan 8.290 nan 0.000 0.433 81 M N 3.667 123.265 119.600 -0.002 0.000 2.084 81 M HA 0.267 4.746 4.480 -0.001 0.000 0.351 81 M C -0.662 175.668 176.300 0.050 0.000 1.240 81 M CA -0.049 55.325 55.300 0.123 0.000 1.083 81 M CB 1.079 33.794 32.600 0.192 0.000 1.593 81 M HN 0.563 nan 8.290 nan 0.000 0.463 82 Q N 2.926 122.746 119.800 0.032 0.000 2.347 82 Q HA 0.495 4.834 4.340 -0.001 0.000 0.262 82 Q C -0.399 175.555 176.000 -0.076 0.000 0.980 82 Q CA -0.184 55.601 55.803 -0.030 0.000 0.867 82 Q CB 1.429 30.135 28.738 -0.054 0.000 1.242 82 Q HN 0.979 nan 8.270 nan 0.000 0.453 83 G N 3.612 112.375 108.800 -0.062 0.000 3.292 83 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.636 83 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.636 83 G C -0.725 174.051 174.900 -0.206 0.000 1.069 83 G CA -0.209 44.828 45.100 -0.105 0.000 0.890 83 G HN 0.737 nan 8.290 nan 0.000 0.427 84 R N 1.012 121.343 120.500 -0.282 0.000 2.674 84 R HA 0.870 5.209 4.340 -0.001 0.000 0.266 84 R C -0.367 175.479 176.300 -0.757 0.000 1.016 84 R CA -0.994 54.794 56.100 -0.520 0.000 1.062 84 R CB 0.886 30.958 30.300 -0.379 0.000 1.142 84 R HN 0.187 nan 8.270 nan 0.000 0.517 85 F N 0.202 119.868 119.950 -0.474 0.000 2.396 85 F HA 0.326 4.853 4.527 -0.001 0.000 0.343 85 F C 0.237 175.650 175.800 -0.646 0.000 1.104 85 F CA -0.448 57.139 58.000 -0.688 0.000 1.161 85 F CB 0.906 39.289 39.000 -1.028 0.000 1.146 85 F HN 0.457 nan 8.300 nan 0.000 0.522 86 H N 1.661 120.668 119.070 -0.104 0.000 2.569 86 H HA 0.324 4.879 4.556 -0.001 0.000 0.357 86 H C 0.885 176.132 175.328 -0.134 0.000 1.153 86 H CA -0.819 55.078 56.048 -0.253 0.000 1.193 86 H CB 1.805 31.048 29.762 -0.866 0.000 1.602 86 H HN 0.701 nan 8.280 nan 0.000 0.523 87 M N 1.361 120.988 119.600 0.046 0.000 2.080 87 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 87 M C 1.494 177.841 176.300 0.078 0.000 1.068 87 M CA 1.818 57.162 55.300 0.073 0.000 1.109 87 M CB -0.143 32.517 32.600 0.099 0.000 1.342 87 M HN 0.878 nan 8.290 nan 0.000 0.405 88 Y N -0.784 119.617 120.300 0.168 0.000 2.483 88 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 88 Y C 1.306 177.263 175.900 0.094 0.000 1.143 88 Y CA 0.993 59.156 58.100 0.104 0.000 1.289 88 Y CB -1.072 37.431 38.460 0.071 0.000 0.983 88 Y HN 0.304 nan 8.280 nan 0.000 0.556 89 E N 0.599 120.789 120.200 -0.017 0.000 2.502 89 E HA 0.177 4.527 4.350 -0.001 0.000 0.194 89 E C 1.562 178.110 176.600 -0.086 0.000 1.062 89 E CA 0.461 56.888 56.400 0.044 0.000 0.867 89 E CB 0.042 29.811 29.700 0.115 0.000 0.888 89 E HN 0.721 nan 8.360 nan 0.000 0.510 90 G N 0.618 109.381 108.800 -0.062 0.000 2.157 90 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.239 90 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.239 90 G C -0.307 174.445 174.900 -0.246 0.000 0.982 90 G CA -0.389 44.625 45.100 -0.143 0.000 0.650 90 G HN 0.233 nan 8.290 nan 0.000 0.527 91 Y N 1.433 121.646 120.300 -0.145 0.000 2.377 91 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 91 Y C -1.348 174.377 175.900 -0.292 0.000 1.108 91 Y CA -1.685 56.259 58.100 -0.260 0.000 1.308 91 Y CB 0.573 38.876 38.460 -0.263 0.000 1.216 91 Y HN 0.042 nan 8.280 nan 0.000 0.518 92 P HA 0.077 nan 4.420 nan 0.000 0.272 92 P C 0.567 177.651 177.300 -0.360 0.000 1.240 92 P CA -0.236 62.632 63.100 -0.387 0.000 0.791 92 P CB 0.886 32.110 31.700 -0.794 0.000 0.978 93 L N 0.295 121.423 121.223 -0.158 0.000 2.141 93 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 93 L C 2.233 179.098 176.870 -0.008 0.000 1.094 93 L CA 1.120 55.929 54.840 -0.052 0.000 0.763 93 L CB -0.711 41.367 42.059 0.031 0.000 0.908 93 L HN 0.607 nan 8.230 nan 0.000 0.437 94 W N 0.081 121.398 121.300 0.027 0.000 2.519 94 W HA -0.074 4.585 4.660 -0.001 0.000 0.266 94 W C 1.688 178.294 176.519 0.145 0.000 1.253 94 W CA 0.273 57.668 57.345 0.083 0.000 1.274 94 W CB -0.672 28.840 29.460 0.086 0.000 1.114 94 W HN 0.111 nan 8.180 nan 0.000 0.596 95 K N 0.974 121.134 120.400 -0.400 0.000 2.098 95 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 95 K C 2.213 178.631 176.600 -0.304 0.000 1.051 95 K CA 1.037 57.102 56.287 -0.370 0.000 0.957 95 K CB -0.243 31.845 32.500 -0.686 0.000 0.738 95 K HN -0.114 nan 8.250 nan 0.000 0.447 96 V N 1.643 121.410 119.914 -0.246 0.000 2.324 96 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 96 V C 2.164 178.229 176.094 -0.048 0.000 1.060 96 V CA 2.434 64.664 62.300 -0.117 0.000 1.042 96 V CB -0.753 31.017 31.823 -0.088 0.000 0.650 96 V HN 0.550 nan 8.190 nan 0.000 0.450 97 T N -3.523 111.005 114.554 -0.044 0.000 3.069 97 T HA 0.062 4.412 4.350 -0.001 0.000 0.252 97 T C 1.472 176.102 174.700 -0.117 0.000 1.053 97 T CA 0.105 62.157 62.100 -0.080 0.000 0.964 97 T CB -0.359 68.467 68.868 -0.069 0.000 1.005 97 T HN 0.341 nan 8.240 nan 0.000 0.532 98 F N 3.909 123.731 119.950 -0.213 0.000 2.115 98 F HA 0.006 4.533 4.527 -0.001 0.000 0.300 98 F C -1.183 174.352 175.800 -0.442 0.000 1.092 98 F CA 0.991 58.822 58.000 -0.282 0.000 1.245 98 F CB -0.995 37.712 39.000 -0.490 0.000 0.995 98 F HN 0.184 nan 8.300 nan 0.000 0.481 99 P HA -0.110 nan 4.420 nan 0.000 0.221 99 P C 1.998 178.577 177.300 -1.202 0.000 1.150 99 P CA 1.365 63.943 63.100 -0.870 0.000 0.800 99 P CB -0.020 31.325 31.700 -0.592 0.000 0.787 100 V N 0.174 119.650 119.914 -0.730 0.000 2.358 100 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 100 V C 2.501 178.346 176.094 -0.415 0.000 1.047 100 V CA 1.668 63.684 62.300 -0.472 0.000 1.035 100 V CB -0.897 30.794 31.823 -0.220 0.000 0.658 100 V HN 0.084 nan 8.190 nan 0.000 0.452 101 R N -0.259 119.900 120.500 -0.569 0.000 2.091 101 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 101 R C 2.261 178.322 176.300 -0.399 0.000 1.136 101 R CA 1.461 57.158 56.100 -0.671 0.000 0.959 101 R CB -0.710 28.793 30.300 -1.327 0.000 0.856 101 R HN 0.414 nan 8.270 nan 0.000 0.437 102 V N 0.967 120.560 119.914 -0.535 0.000 2.407 102 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 102 V C 2.100 178.167 176.094 -0.045 0.000 1.055 102 V CA 1.638 63.746 62.300 -0.321 0.000 1.049 102 V CB -0.578 30.975 31.823 -0.449 0.000 0.662 102 V HN 0.103 nan 8.190 nan 0.000 0.455 103 F N 0.381 120.288 119.950 -0.072 0.000 2.126 103 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 103 F C 2.440 178.260 175.800 0.033 0.000 1.096 103 F CA 1.743 59.734 58.000 -0.016 0.000 1.255 103 F CB -1.502 37.476 39.000 -0.037 0.000 0.997 103 F HN 0.318 nan 8.300 nan 0.000 0.479 104 H N 0.358 119.511 119.070 0.138 0.000 2.289 104 H HA -0.159 4.396 4.556 -0.001 0.000 0.296 104 H C 2.048 177.442 175.328 0.109 0.000 1.091 104 H CA 2.053 58.165 56.048 0.106 0.000 1.274 104 H CB -0.604 29.217 29.762 0.098 0.000 1.364 104 H HN 0.234 nan 8.280 nan 0.000 0.490 105 L N -0.400 120.814 121.223 -0.016 0.000 2.362 105 L HA -0.108 4.232 4.340 -0.001 0.000 0.219 105 L C 1.885 178.738 176.870 -0.027 0.000 1.134 105 L CA 0.121 54.905 54.840 -0.093 0.000 0.807 105 L CB -0.214 41.831 42.059 -0.024 0.000 0.927 105 L HN 0.272 nan 8.230 nan 0.000 0.447 106 L N -0.140 121.117 121.223 0.057 0.000 2.376 106 L HA 0.029 4.369 4.340 -0.001 0.000 0.219 106 L C 1.651 178.556 176.870 0.058 0.000 1.133 106 L CA 1.454 56.355 54.840 0.102 0.000 0.816 106 L CB -0.804 41.380 42.059 0.208 0.000 0.933 106 L HN 0.392 nan 8.230 nan 0.000 0.449 107 G N -1.678 107.126 108.800 0.007 0.000 2.144 107 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 107 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 107 G C 0.295 175.216 174.900 0.036 0.000 0.988 107 G CA 0.056 45.155 45.100 -0.002 0.000 0.659 107 G HN 0.090 nan 8.290 nan 0.000 0.522 108 V N 1.660 121.611 119.914 0.062 0.000 2.740 108 V HA 0.396 4.515 4.120 -0.001 0.000 0.303 108 V C 1.272 177.417 176.094 0.086 0.000 1.054 108 V CA 1.186 63.516 62.300 0.050 0.000 1.106 108 V CB 1.505 33.343 31.823 0.024 0.000 0.957 108 V HN 0.569 nan 8.190 nan 0.000 0.486 109 D N 0.671 121.110 120.400 0.064 0.000 2.500 109 D HA 0.107 4.746 4.640 -0.001 0.000 0.217 109 D C 0.252 176.591 176.300 0.066 0.000 1.159 109 D CA 0.002 54.050 54.000 0.080 0.000 0.828 109 D CB 0.613 41.454 40.800 0.068 0.000 1.039 109 D HN 0.493 nan 8.370 nan 0.000 0.512 110 T N 0.588 115.170 114.554 0.046 0.000 2.952 110 T HA 0.508 4.858 4.350 -0.001 0.000 0.305 110 T C -1.601 173.095 174.700 -0.007 0.000 1.064 110 T CA -0.662 61.471 62.100 0.054 0.000 1.008 110 T CB 2.143 71.075 68.868 0.106 0.000 1.078 110 T HN 0.067 nan 8.240 nan 0.000 0.459 111 L N 3.859 125.069 121.223 -0.021 0.000 2.356 111 L HA 0.774 5.114 4.340 -0.001 0.000 0.277 111 L C -1.212 175.537 176.870 -0.201 0.000 0.996 111 L CA -0.578 54.210 54.840 -0.087 0.000 0.822 111 L CB 1.515 43.557 42.059 -0.028 0.000 1.256 111 L HN 0.488 nan 8.230 nan 0.000 0.413 112 V N 5.560 125.295 119.914 -0.298 0.000 2.398 112 V HA 0.588 4.707 4.120 -0.001 0.000 0.286 112 V C -0.277 175.671 176.094 -0.243 0.000 1.026 112 V CA -0.674 61.340 62.300 -0.477 0.000 0.868 112 V CB 1.669 33.154 31.823 -0.564 0.000 0.982 112 V HN 0.611 nan 8.190 nan 0.000 0.443 113 V N 2.025 121.820 119.914 -0.197 0.000 2.459 113 V HA 0.931 5.050 4.120 -0.001 0.000 0.295 113 V C 0.027 176.094 176.094 -0.046 0.000 1.029 113 V CA -0.283 61.960 62.300 -0.095 0.000 0.874 113 V CB 1.448 33.229 31.823 -0.070 0.000 0.985 113 V HN 0.941 nan 8.190 nan 0.000 0.438 114 T N 1.716 116.264 114.554 -0.009 0.000 2.912 114 T HA 0.866 5.216 4.350 -0.001 0.000 0.288 114 T C -0.602 174.112 174.700 0.024 0.000 1.030 114 T CA -0.481 61.647 62.100 0.047 0.000 1.020 114 T CB 1.918 70.827 68.868 0.068 0.000 1.056 114 T HN 1.378 nan 8.240 nan 0.000 0.480 115 N N -0.478 118.251 118.700 0.048 0.000 3.046 115 N HA 0.576 5.315 4.740 -0.001 0.000 0.243 115 N C -1.764 173.815 175.510 0.114 0.000 1.452 115 N CA -1.020 52.075 53.050 0.076 0.000 0.882 115 N CB 1.136 39.647 38.487 0.040 0.000 1.425 115 N HN 0.988 nan 8.380 nan 0.000 0.517 116 A N -0.332 122.573 122.820 0.142 0.000 2.276 116 A HA 0.890 5.209 4.320 -0.001 0.000 0.316 116 A C -0.415 177.263 177.584 0.158 0.000 1.229 116 A CA -0.156 51.961 52.037 0.133 0.000 0.851 116 A CB -0.007 19.065 19.000 0.120 0.000 1.165 116 A HN 1.067 nan 8.150 nan 0.000 0.513 117 A N 1.765 124.668 122.820 0.138 0.000 2.423 117 A HA 0.846 5.165 4.320 -0.001 0.000 0.304 117 A C 0.286 177.890 177.584 0.032 0.000 1.104 117 A CA -0.146 51.968 52.037 0.128 0.000 0.757 117 A CB 1.314 20.446 19.000 0.220 0.000 1.313 117 A HN 1.679 nan 8.150 nan 0.000 0.423 118 G N -0.039 108.723 108.800 -0.063 0.000 2.372 118 G HA2 0.502 4.461 3.960 -0.001 0.000 0.283 118 G HA3 0.502 4.461 3.960 -0.001 0.000 0.283 118 G C 0.340 175.217 174.900 -0.037 0.000 1.177 118 G CA 0.201 45.236 45.100 -0.109 0.000 0.842 118 G HN 1.167 nan 8.290 nan 0.000 0.503 119 G N 0.811 109.619 108.800 0.014 0.000 2.364 119 G HA2 0.399 4.359 3.960 -0.001 0.000 0.267 119 G HA3 0.399 4.359 3.960 -0.001 0.000 0.267 119 G C 0.746 175.603 174.900 -0.072 0.000 1.233 119 G CA -0.508 44.631 45.100 0.065 0.000 0.885 119 G HN 0.541 nan 8.290 nan 0.000 0.490 120 L N 2.163 123.294 121.223 -0.155 0.000 2.425 120 L HA 0.169 4.508 4.340 -0.001 0.000 0.215 120 L C 1.311 178.008 176.870 -0.287 0.000 1.065 120 L CA -0.217 54.506 54.840 -0.196 0.000 0.842 120 L CB -0.044 41.909 42.059 -0.176 0.000 1.033 120 L HN 0.421 nan 8.230 nan 0.000 0.474 121 N N 1.354 119.729 118.700 -0.541 0.000 2.452 121 N HA 0.031 4.770 4.740 -0.001 0.000 0.266 121 N C -1.847 173.410 175.510 -0.421 0.000 1.175 121 N CA -1.262 51.410 53.050 -0.629 0.000 0.945 121 N CB 1.628 39.399 38.487 -1.194 0.000 1.063 121 N HN -0.129 nan 8.380 nan 0.000 0.472 122 P HA -0.139 nan 4.420 nan 0.000 0.217 122 P C 0.615 177.889 177.300 -0.042 0.000 1.148 122 P CA 1.536 64.572 63.100 -0.107 0.000 0.828 122 P CB 0.284 31.937 31.700 -0.079 0.000 0.783 123 K N -2.037 118.342 120.400 -0.035 0.000 2.439 123 K HA -0.011 4.309 4.320 -0.001 0.000 0.197 123 K C 0.451 177.211 176.600 0.266 0.000 1.041 123 K CA 0.346 56.687 56.287 0.091 0.000 0.970 123 K CB -0.250 32.311 32.500 0.101 0.000 0.773 123 K HN 0.143 nan 8.250 nan 0.000 0.479 124 F N 2.108 122.046 119.950 -0.019 0.000 2.410 124 F HA 0.169 4.696 4.527 -0.001 0.000 0.334 124 F C 0.866 176.659 175.800 -0.011 0.000 1.134 124 F CA -0.981 57.009 58.000 -0.017 0.000 1.227 124 F CB 0.449 39.437 39.000 -0.020 0.000 1.194 124 F HN -0.094 nan 8.300 nan 0.000 0.571 125 E N 0.386 120.679 120.200 0.156 0.000 2.336 125 E HA 0.392 4.741 4.350 -0.001 0.000 0.267 125 E C -1.201 175.434 176.600 0.060 0.000 0.906 125 E CA -1.152 55.299 56.400 0.085 0.000 0.781 125 E CB 2.724 32.456 29.700 0.054 0.000 1.261 125 E HN 0.140 nan 8.360 nan 0.000 0.436 126 V N 1.421 121.367 119.914 0.052 0.000 2.617 126 V HA 0.113 4.232 4.120 -0.001 0.000 0.304 126 V C 1.373 177.486 176.094 0.031 0.000 1.040 126 V CA 1.935 64.261 62.300 0.044 0.000 1.149 126 V CB 0.140 31.990 31.823 0.045 0.000 0.914 126 V HN 1.104 nan 8.190 nan 0.000 0.487 127 G N 3.508 112.323 108.800 0.025 0.000 2.176 127 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.253 127 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.253 127 G C -0.019 174.880 174.900 -0.003 0.000 0.979 127 G CA 0.074 45.185 45.100 0.019 0.000 0.641 127 G HN 0.687 nan 8.290 nan 0.000 0.530 128 D N 0.247 120.622 120.400 -0.042 0.000 2.399 128 D HA 0.452 5.092 4.640 -0.001 0.000 0.241 128 D C 0.920 177.134 176.300 -0.143 0.000 1.133 128 D CA 0.290 54.214 54.000 -0.128 0.000 0.890 128 D CB 0.762 41.407 40.800 -0.258 0.000 1.201 128 D HN 0.344 nan 8.370 nan 0.000 0.432 129 I N 1.862 122.314 120.570 -0.197 0.000 2.377 129 I HA 0.258 4.428 4.170 -0.001 0.000 0.293 129 I C 0.170 176.137 176.117 -0.250 0.000 0.987 129 I CA -0.452 60.751 61.300 -0.162 0.000 1.185 129 I CB 1.384 39.280 38.000 -0.174 0.000 1.341 129 I HN 0.082 nan 8.210 nan 0.000 0.455 130 M N 7.349 126.880 119.600 -0.116 0.000 2.078 130 M HA 0.364 4.844 4.480 -0.001 0.000 0.320 130 M C -1.302 175.009 176.300 0.018 0.000 0.969 130 M CA -1.102 54.116 55.300 -0.136 0.000 0.929 130 M CB 1.432 33.964 32.600 -0.114 0.000 1.504 130 M HN 0.432 nan 8.290 nan 0.000 0.419 131 L N 6.724 127.941 121.223 -0.009 0.000 2.477 131 L HA 0.273 4.613 4.340 -0.001 0.000 0.272 131 L C -0.796 175.966 176.870 -0.181 0.000 1.157 131 L CA 0.642 55.411 54.840 -0.119 0.000 0.889 131 L CB 0.153 42.179 42.059 -0.055 0.000 1.158 131 L HN 0.611 nan 8.230 nan 0.000 0.473 132 I N 6.410 126.797 120.570 -0.305 0.000 2.436 132 I HA 0.138 4.307 4.170 -0.001 0.000 0.289 132 I C 1.327 177.148 176.117 -0.493 0.000 1.083 132 I CA 0.137 61.196 61.300 -0.402 0.000 1.372 132 I CB 0.508 38.148 38.000 -0.599 0.000 1.408 132 I HN 0.735 nan 8.210 nan 0.000 0.516 133 R N 2.990 123.289 120.500 -0.336 0.000 2.206 133 R HA 0.100 4.439 4.340 -0.001 0.000 0.198 133 R C -0.127 176.055 176.300 -0.197 0.000 0.986 133 R CA 0.646 56.628 56.100 -0.197 0.000 1.029 133 R CB 0.460 30.715 30.300 -0.076 0.000 0.966 133 R HN 0.700 nan 8.270 nan 0.000 0.487 134 D N -1.339 118.878 120.400 -0.306 0.000 2.671 134 D HA 0.130 4.770 4.640 -0.001 0.000 0.273 134 D C -1.611 174.665 176.300 -0.039 0.000 1.264 134 D CA -0.469 53.468 54.000 -0.104 0.000 0.788 134 D CB 1.231 42.024 40.800 -0.012 0.000 1.324 134 D HN 0.270 nan 8.370 nan 0.000 0.424 135 H N -0.736 118.425 119.070 0.152 0.000 2.894 135 H HA 0.712 5.268 4.556 -0.001 0.000 0.368 135 H C -0.869 174.514 175.328 0.092 0.000 1.181 135 H CA -0.994 55.146 56.048 0.153 0.000 1.146 135 H CB 1.584 31.506 29.762 0.266 0.000 1.839 135 H HN 0.234 nan 8.280 nan 0.000 0.557 136 I N 2.310 123.057 120.570 0.295 0.000 2.418 136 I HA 0.092 4.262 4.170 -0.001 0.000 0.287 136 I C -0.414 175.695 176.117 -0.013 0.000 1.008 136 I CA -0.714 60.661 61.300 0.126 0.000 1.104 136 I CB 1.599 39.636 38.000 0.063 0.000 1.264 136 I HN 0.509 nan 8.210 nan 0.000 0.438 137 N N 7.045 125.638 118.700 -0.179 0.000 2.801 137 N HA 0.326 5.065 4.740 -0.001 0.000 0.235 137 N C 0.616 175.870 175.510 -0.427 0.000 1.069 137 N CA -0.194 52.688 53.050 -0.281 0.000 0.946 137 N CB 0.684 39.008 38.487 -0.273 0.000 1.212 137 N HN 0.603 nan 8.380 nan 0.000 0.509 138 L N 3.010 124.105 121.223 -0.213 0.000 2.027 138 L HA 0.003 4.343 4.340 -0.001 0.000 0.206 138 L C -0.567 176.295 176.870 -0.013 0.000 1.074 138 L CA 1.110 55.906 54.840 -0.073 0.000 0.745 138 L CB -1.353 40.727 42.059 0.034 0.000 0.898 138 L HN 0.377 nan 8.230 nan 0.000 0.433 139 P HA -0.166 nan 4.420 nan 0.000 0.216 139 P C 1.566 178.877 177.300 0.018 0.000 1.150 139 P CA 1.788 64.901 63.100 0.021 0.000 0.843 139 P CB -0.228 31.485 31.700 0.020 0.000 0.787 140 G N -1.230 107.535 108.800 -0.058 0.000 2.418 140 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 140 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 140 G C 1.185 176.125 174.900 0.066 0.000 1.158 140 G CA 0.297 45.372 45.100 -0.042 0.000 0.771 140 G HN 0.108 nan 8.290 nan 0.000 0.545 141 F N 2.162 122.142 119.950 0.050 0.000 2.154 141 F HA -0.105 4.421 4.527 -0.001 0.000 0.301 141 F C 2.988 178.811 175.800 0.040 0.000 1.087 141 F CA 1.231 59.258 58.000 0.045 0.000 1.274 141 F CB -0.529 38.495 39.000 0.040 0.000 1.009 141 F HN 0.309 nan 8.300 nan 0.000 0.485 142 S N -1.603 114.238 115.700 0.235 0.000 2.556 142 S HA 0.464 4.933 4.470 -0.001 0.000 0.216 142 S C 1.581 176.244 174.600 0.105 0.000 0.970 142 S CA 0.416 58.703 58.200 0.145 0.000 0.912 142 S CB 0.380 63.653 63.200 0.121 0.000 0.790 142 S HN 0.544 nan 8.310 nan 0.000 0.504 143 G N 0.640 109.501 108.800 0.102 0.000 2.296 143 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.188 143 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.188 143 G C -0.010 174.932 174.900 0.070 0.000 1.000 143 G CA -0.379 44.770 45.100 0.080 0.000 0.672 143 G HN 0.400 nan 8.290 nan 0.000 0.483 144 Q N 1.446 121.285 119.800 0.065 0.000 2.837 144 Q HA 0.260 4.599 4.340 -0.001 0.000 0.235 144 Q C -0.414 175.610 176.000 0.040 0.000 1.348 144 Q CA 0.022 55.859 55.803 0.056 0.000 0.990 144 Q CB 0.253 29.023 28.738 0.052 0.000 1.570 144 Q HN 0.497 nan 8.270 nan 0.000 0.575 145 N N 2.264 120.990 118.700 0.043 0.000 2.314 145 N HA 0.267 5.006 4.740 -0.001 0.000 0.294 145 N C -2.072 173.454 175.510 0.027 0.000 1.029 145 N CA -1.891 51.173 53.050 0.024 0.000 0.845 145 N CB 2.067 40.571 38.487 0.029 0.000 1.321 145 N HN -0.001 nan 8.380 nan 0.000 0.481 146 P HA -0.037 nan 4.420 nan 0.000 0.226 146 P C 1.061 178.359 177.300 -0.004 0.000 1.153 146 P CA 0.414 63.529 63.100 0.024 0.000 0.777 146 P CB 0.624 32.318 31.700 -0.010 0.000 0.794 147 L N -0.838 120.349 121.223 -0.059 0.000 2.592 147 L HA 0.189 4.529 4.340 -0.001 0.000 0.227 147 L C 1.458 178.284 176.870 -0.074 0.000 1.127 147 L CA -0.138 54.623 54.840 -0.133 0.000 0.884 147 L CB -1.314 40.614 42.059 -0.217 0.000 1.065 147 L HN -0.097 nan 8.230 nan 0.000 0.457 148 R N 0.322 120.814 120.500 -0.013 0.000 2.585 148 R HA 0.382 4.721 4.340 -0.001 0.000 0.275 148 R C 0.405 176.700 176.300 -0.008 0.000 1.018 148 R CA 1.046 57.149 56.100 0.004 0.000 1.072 148 R CB 0.048 30.369 30.300 0.036 0.000 0.953 148 R HN 0.310 nan 8.270 nan 0.000 0.419 149 G N 3.857 112.647 108.800 -0.017 0.000 2.434 149 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.671 149 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.671 149 G C -2.675 172.206 174.900 -0.032 0.000 1.280 149 G CA -0.696 44.387 45.100 -0.028 0.000 0.975 149 G HN 0.623 nan 8.290 nan 0.000 0.510 150 P HA 0.288 nan 4.420 nan 0.000 0.268 150 P C -0.236 177.061 177.300 -0.006 0.000 1.205 150 P CA -0.211 62.877 63.100 -0.021 0.000 0.771 150 P CB 0.696 32.389 31.700 -0.012 0.000 0.858 151 N N 1.596 120.284 118.700 -0.019 0.000 2.529 151 N HA 0.086 4.826 4.740 -0.001 0.000 0.278 151 N C -0.727 174.825 175.510 0.070 0.000 1.146 151 N CA -0.059 53.003 53.050 0.020 0.000 0.980 151 N CB 0.335 38.809 38.487 -0.021 0.000 1.124 151 N HN 0.252 nan 8.380 nan 0.000 0.458 152 D N 1.819 122.320 120.400 0.168 0.000 2.392 152 D HA 0.115 4.755 4.640 -0.001 0.000 0.228 152 D C 0.362 176.702 176.300 0.067 0.000 1.074 152 D CA -0.282 53.789 54.000 0.118 0.000 0.838 152 D CB 1.179 42.101 40.800 0.204 0.000 1.067 152 D HN 0.590 nan 8.370 nan 0.000 0.511 153 E N 2.763 122.940 120.200 -0.038 0.000 2.265 153 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 153 E C 1.595 178.111 176.600 -0.140 0.000 0.996 153 E CA 0.953 57.310 56.400 -0.072 0.000 0.832 153 E CB 0.228 29.882 29.700 -0.075 0.000 0.756 153 E HN 0.399 nan 8.360 nan 0.000 0.491 154 R N -1.088 119.258 120.500 -0.257 0.000 2.159 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 154 R C 1.379 177.485 176.300 -0.322 0.000 1.131 154 R CA 1.244 57.113 56.100 -0.385 0.000 0.982 154 R CB -0.151 29.667 30.300 -0.803 0.000 0.868 154 R HN 0.226 nan 8.270 nan 0.000 0.453 155 F N -1.204 118.713 119.950 -0.055 0.000 2.243 155 F HA 0.284 4.811 4.527 -0.001 0.000 0.287 155 F C 1.519 177.066 175.800 -0.422 0.000 1.067 155 F CA 0.970 58.880 58.000 -0.151 0.000 1.304 155 F CB -0.151 38.816 39.000 -0.054 0.000 1.087 155 F HN 0.071 nan 8.300 nan 0.000 0.513 156 G N -1.336 107.256 108.800 -0.346 0.000 2.435 156 G HA2 0.235 4.194 3.960 -0.001 0.000 0.296 156 G HA3 0.235 4.194 3.960 -0.001 0.000 0.296 156 G C -1.828 172.921 174.900 -0.252 0.000 1.240 156 G CA -0.775 43.989 45.100 -0.559 0.000 0.872 156 G HN -0.173 nan 8.290 nan 0.000 0.480 157 D N -0.304 120.014 120.400 -0.136 0.000 2.348 157 D HA 0.375 5.014 4.640 -0.001 0.000 0.249 157 D C 1.228 177.592 176.300 0.107 0.000 1.110 157 D CA -0.682 53.331 54.000 0.021 0.000 0.967 157 D CB 1.655 42.474 40.800 0.032 0.000 1.139 157 D HN 0.243 nan 8.370 nan 0.000 0.466 158 R N 0.341 120.793 120.500 -0.079 0.000 2.075 158 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 158 R C 0.054 176.098 176.300 -0.427 0.000 1.126 158 R CA 1.029 56.905 56.100 -0.374 0.000 0.963 158 R CB -0.116 29.736 30.300 -0.747 0.000 0.858 158 R HN 0.346 nan 8.270 nan 0.000 0.435 159 F N 2.189 122.187 119.950 0.080 0.000 2.531 159 F HA 0.358 4.885 4.527 -0.001 0.000 0.333 159 F C -1.888 173.953 175.800 0.068 0.000 1.292 159 F CA -2.606 55.431 58.000 0.061 0.000 1.184 159 F CB 0.915 39.942 39.000 0.045 0.000 1.426 159 F HN -0.080 nan 8.300 nan 0.000 0.559 160 P HA 0.340 nan 4.420 nan 0.000 0.276 160 P C -0.285 177.091 177.300 0.127 0.000 1.230 160 P CA -0.211 62.988 63.100 0.166 0.000 0.776 160 P CB 1.408 33.222 31.700 0.190 0.000 0.888 161 A N 4.039 126.913 122.820 0.091 0.000 2.511 161 A HA 0.231 4.550 4.320 -0.001 0.000 0.242 161 A C 0.989 178.594 177.584 0.035 0.000 1.069 161 A CA 0.173 52.245 52.037 0.058 0.000 0.763 161 A CB -0.206 18.818 19.000 0.040 0.000 1.001 161 A HN 0.550 nan 8.150 nan 0.000 0.498 162 M N 2.284 121.897 119.600 0.022 0.000 2.300 162 M HA 0.016 4.496 4.480 -0.001 0.000 0.313 162 M C 1.723 177.994 176.300 -0.048 0.000 0.988 162 M CA 0.788 56.077 55.300 -0.018 0.000 1.012 162 M CB -0.540 32.062 32.600 0.003 0.000 1.586 162 M HN 0.913 nan 8.290 nan 0.000 0.562 163 S N 1.147 116.839 115.700 -0.015 0.000 2.419 163 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 163 S C 0.973 175.568 174.600 -0.007 0.000 1.016 163 S CA 1.524 59.719 58.200 -0.008 0.000 0.974 163 S CB -0.565 62.640 63.200 0.008 0.000 0.786 163 S HN 0.541 nan 8.310 nan 0.000 0.492 164 D N 0.815 121.205 120.400 -0.018 0.000 2.525 164 D HA 0.519 5.158 4.640 -0.001 0.000 0.229 164 D C 1.282 177.548 176.300 -0.056 0.000 1.202 164 D CA 0.257 54.248 54.000 -0.015 0.000 0.828 164 D CB 0.006 40.800 40.800 -0.009 0.000 1.008 164 D HN 0.332 nan 8.370 nan 0.000 0.493 165 A N 0.098 122.847 122.820 -0.119 0.000 1.892 165 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 165 A C 0.370 177.687 177.584 -0.445 0.000 1.188 165 A CA 0.842 52.683 52.037 -0.326 0.000 0.631 165 A CB -0.842 17.843 19.000 -0.525 0.000 0.822 165 A HN 0.339 nan 8.150 nan 0.000 0.447 166 Y N 0.666 120.951 120.300 -0.025 0.000 2.518 166 Y HA 0.366 4.915 4.550 -0.001 0.000 0.344 166 Y C 0.029 175.929 175.900 0.000 0.000 0.982 166 Y CA -1.425 56.672 58.100 -0.004 0.000 1.234 166 Y CB 0.042 38.489 38.460 -0.022 0.000 1.114 166 Y HN 0.303 nan 8.280 nan 0.000 0.515 167 D N 2.434 122.889 120.400 0.091 0.000 2.662 167 D HA -0.128 4.511 4.640 -0.001 0.000 0.237 167 D C 1.488 177.803 176.300 0.025 0.000 1.154 167 D CA 0.604 54.629 54.000 0.043 0.000 0.861 167 D CB 0.723 41.542 40.800 0.033 0.000 1.146 167 D HN 0.587 nan 8.370 nan 0.000 0.518 168 R N 2.172 122.680 120.500 0.013 0.000 2.115 168 R HA -0.120 4.219 4.340 -0.001 0.000 0.230 168 R C 1.588 177.875 176.300 -0.023 0.000 1.111 168 R CA 1.571 57.673 56.100 0.003 0.000 0.976 168 R CB 0.030 30.334 30.300 0.006 0.000 0.870 168 R HN 0.485 nan 8.270 nan 0.000 0.445 169 T N 0.756 115.287 114.554 -0.039 0.000 2.770 169 T HA -0.072 4.277 4.350 -0.001 0.000 0.263 169 T C 1.674 176.311 174.700 -0.106 0.000 1.039 169 T CA 1.161 63.227 62.100 -0.056 0.000 1.142 169 T CB -0.020 68.818 68.868 -0.051 0.000 0.868 169 T HN 0.121 nan 8.240 nan 0.000 0.435 170 M N 1.143 120.632 119.600 -0.185 0.000 2.213 170 M HA 0.017 4.496 4.480 -0.001 0.000 0.263 170 M C 2.178 178.336 176.300 -0.237 0.000 1.062 170 M CA 1.300 56.378 55.300 -0.369 0.000 1.105 170 M CB -1.057 31.082 32.600 -0.769 0.000 1.385 170 M HN 0.208 nan 8.290 nan 0.000 0.417 171 R N -0.161 120.272 120.500 -0.111 0.000 2.066 171 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 171 R C 2.249 178.547 176.300 -0.002 0.000 1.131 171 R CA 1.296 57.373 56.100 -0.037 0.000 0.955 171 R CB -0.356 29.937 30.300 -0.012 0.000 0.851 171 R HN 0.526 nan 8.270 nan 0.000 0.432 172 Q N 0.118 119.912 119.800 -0.010 0.000 2.112 172 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 172 Q C 2.129 178.146 176.000 0.029 0.000 0.987 172 Q CA 1.565 57.375 55.803 0.012 0.000 0.858 172 Q CB -0.086 28.654 28.738 0.002 0.000 0.905 172 Q HN 0.298 nan 8.270 nan 0.000 0.420 173 R N -0.152 120.346 120.500 -0.003 0.000 2.115 173 R HA -0.004 4.335 4.340 -0.001 0.000 0.226 173 R C 2.266 178.618 176.300 0.086 0.000 1.100 173 R CA 0.839 56.946 56.100 0.012 0.000 0.980 173 R CB -0.221 30.047 30.300 -0.054 0.000 0.875 173 R HN 0.192 nan 8.270 nan 0.000 0.445 174 A N 1.484 124.372 122.820 0.113 0.000 1.858 174 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 174 A C 2.152 179.988 177.584 0.420 0.000 1.190 174 A CA 1.146 53.385 52.037 0.337 0.000 0.617 174 A CB -0.626 18.623 19.000 0.414 0.000 0.827 174 A HN 0.163 nan 8.150 nan 0.000 0.443 175 L N -0.269 121.097 121.223 0.238 0.000 2.042 175 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 175 L C 2.975 179.980 176.870 0.225 0.000 1.076 175 L CA 1.716 56.667 54.840 0.186 0.000 0.749 175 L CB -0.398 41.715 42.059 0.092 0.000 0.893 175 L HN 0.569 nan 8.230 nan 0.000 0.432 176 S N -1.165 114.645 115.700 0.182 0.000 2.377 176 S HA -0.152 4.317 4.470 -0.001 0.000 0.223 176 S C 1.983 176.695 174.600 0.186 0.000 1.030 176 S CA 1.684 59.974 58.200 0.151 0.000 0.970 176 S CB -0.200 63.057 63.200 0.095 0.000 0.830 176 S HN 0.393 nan 8.310 nan 0.000 0.473 177 T N 1.396 116.094 114.554 0.240 0.000 2.821 177 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 177 T C 1.334 176.250 174.700 0.360 0.000 1.046 177 T CA 1.117 63.382 62.100 0.274 0.000 1.139 177 T CB -0.490 68.557 68.868 0.297 0.000 0.871 177 T HN 0.621 nan 8.240 nan 0.000 0.454 178 W N 2.564 124.001 121.300 0.229 0.000 2.318 178 W HA -0.186 4.473 4.660 -0.001 0.000 0.313 178 W C 1.937 178.447 176.519 -0.016 0.000 1.221 178 W CA 1.351 58.698 57.345 0.005 0.000 1.266 178 W CB -0.239 29.160 29.460 -0.102 0.000 1.150 178 W HN 0.252 nan 8.180 nan 0.000 0.496 179 K N 0.120 120.630 120.400 0.183 0.000 2.044 179 K HA -0.315 4.005 4.320 -0.001 0.000 0.210 179 K C 2.081 178.659 176.600 -0.037 0.000 1.049 179 K CA 2.691 59.015 56.287 0.062 0.000 0.927 179 K CB -0.636 31.921 32.500 0.095 0.000 0.713 179 K HN 0.404 nan 8.250 nan 0.000 0.443 180 Q N 0.287 120.084 119.800 -0.006 0.000 2.226 180 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 180 Q C 1.717 177.662 176.000 -0.091 0.000 0.975 180 Q CA 1.421 57.207 55.803 -0.028 0.000 0.866 180 Q CB -0.198 28.547 28.738 0.012 0.000 0.915 180 Q HN 0.264 nan 8.270 nan 0.000 0.440 181 M N 0.324 119.818 119.600 -0.178 0.000 2.619 181 M HA 0.107 4.587 4.480 -0.001 0.000 0.251 181 M C 0.847 176.950 176.300 -0.328 0.000 1.106 181 M CA 0.833 55.966 55.300 -0.277 0.000 1.086 181 M CB -0.191 32.143 32.600 -0.443 0.000 1.465 181 M HN 0.559 nan 8.290 nan 0.000 0.506 182 G N 2.429 111.053 108.800 -0.293 0.000 2.366 182 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.299 182 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.299 182 G C -0.154 174.594 174.900 -0.253 0.000 1.020 182 G CA 0.081 45.052 45.100 -0.215 0.000 1.026 182 G HN 0.419 nan 8.290 nan 0.000 0.512 183 E N -0.945 119.010 120.200 -0.407 0.000 2.374 183 E HA 0.210 4.560 4.350 -0.001 0.000 0.260 183 E C 1.387 177.925 176.600 -0.103 0.000 1.101 183 E CA -0.424 55.780 56.400 -0.327 0.000 0.907 183 E CB 0.776 30.137 29.700 -0.564 0.000 1.014 183 E HN 0.420 nan 8.360 nan 0.000 0.427 184 Q N 1.983 121.755 119.800 -0.047 0.000 2.002 184 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 184 Q C 0.247 176.283 176.000 0.061 0.000 0.988 184 Q CA 1.703 57.509 55.803 0.005 0.000 0.843 184 Q CB 0.242 28.984 28.738 0.006 0.000 0.908 184 Q HN 0.273 nan 8.270 nan 0.000 0.420 185 R N 0.521 121.088 120.500 0.112 0.000 2.573 185 R HA 0.289 4.628 4.340 -0.001 0.000 0.272 185 R C -0.575 175.887 176.300 0.271 0.000 1.009 185 R CA -0.657 55.525 56.100 0.138 0.000 1.059 185 R CB 0.970 31.322 30.300 0.086 0.000 1.112 185 R HN 0.150 nan 8.270 nan 0.000 0.517 186 E N 1.014 121.294 120.200 0.134 0.000 2.390 186 E HA 0.046 4.395 4.350 -0.001 0.000 0.261 186 E C -0.717 175.697 176.600 -0.310 0.000 1.076 186 E CA -0.477 55.955 56.400 0.053 0.000 0.905 186 E CB 0.411 30.099 29.700 -0.020 0.000 0.984 186 E HN 0.185 nan 8.360 nan 0.000 0.427 187 L N 3.320 123.987 121.223 -0.927 0.000 2.433 187 L HA 0.048 4.387 4.340 -0.001 0.000 0.275 187 L C -0.444 176.098 176.870 -0.547 0.000 1.128 187 L CA 0.180 54.305 54.840 -1.192 0.000 0.875 187 L CB 0.054 41.164 42.059 -1.580 0.000 1.171 187 L HN 0.311 nan 8.230 nan 0.000 0.463 188 Q N 4.129 123.647 119.800 -0.470 0.000 2.368 188 Q HA 0.301 4.641 4.340 -0.001 0.000 0.237 188 Q C -0.587 175.289 176.000 -0.207 0.000 0.987 188 Q CA -0.047 55.547 55.803 -0.350 0.000 0.896 188 Q CB 1.160 29.469 28.738 -0.715 0.000 1.241 188 Q HN 0.681 nan 8.270 nan 0.000 0.485 189 E N -1.004 119.159 120.200 -0.062 0.000 2.292 189 E HA 0.643 4.993 4.350 -0.001 0.000 0.272 189 E C -0.990 175.658 176.600 0.081 0.000 0.881 189 E CA -0.438 55.953 56.400 -0.014 0.000 0.754 189 E CB 1.546 31.232 29.700 -0.023 0.000 1.201 189 E HN 0.737 nan 8.360 nan 0.000 0.425 190 G N 1.324 110.157 108.800 0.055 0.000 2.348 190 G HA2 0.209 4.168 3.960 -0.001 0.000 0.296 190 G HA3 0.209 4.168 3.960 -0.001 0.000 0.296 190 G C -1.242 173.673 174.900 0.025 0.000 1.258 190 G CA -0.610 44.535 45.100 0.075 0.000 0.868 190 G HN 0.377 nan 8.290 nan 0.000 0.488 191 T N 0.557 115.136 114.554 0.042 0.000 2.794 191 T HA 0.508 4.858 4.350 -0.001 0.000 0.280 191 T C -1.180 173.578 174.700 0.097 0.000 0.987 191 T CA -0.018 62.105 62.100 0.039 0.000 0.993 191 T CB 1.293 70.179 68.868 0.030 0.000 0.939 191 T HN 0.495 nan 8.240 nan 0.000 0.449 192 Y N 3.656 123.946 120.300 -0.017 0.000 2.313 192 Y HA 0.558 5.107 4.550 -0.001 0.000 0.332 192 Y C -0.288 175.634 175.900 0.037 0.000 1.071 192 Y CA -0.629 57.478 58.100 0.012 0.000 1.169 192 Y CB 0.807 39.268 38.460 0.002 0.000 1.192 192 Y HN 0.430 nan 8.280 nan 0.000 0.487 193 V N 9.044 128.760 119.914 -0.331 0.000 2.398 193 V HA 0.360 4.479 4.120 -0.001 0.000 0.286 193 V C -0.546 175.266 176.094 -0.470 0.000 1.026 193 V CA -0.812 61.337 62.300 -0.252 0.000 0.868 193 V CB 1.178 32.909 31.823 -0.154 0.000 0.982 193 V HN 0.956 nan 8.190 nan 0.000 0.443 194 M N 7.945 127.426 119.600 -0.199 0.000 2.188 194 M HA 0.564 5.044 4.480 -0.001 0.000 0.357 194 M C -0.807 175.454 176.300 -0.066 0.000 1.204 194 M CA -0.430 54.813 55.300 -0.096 0.000 1.095 194 M CB 1.324 33.966 32.600 0.069 0.000 1.604 194 M HN 0.713 nan 8.290 nan 0.000 0.464 195 V N 2.428 122.318 119.914 -0.040 0.000 2.815 195 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 195 V C 0.466 176.602 176.094 0.070 0.000 1.064 195 V CA -0.277 62.027 62.300 0.006 0.000 0.952 195 V CB 1.121 32.936 31.823 -0.013 0.000 1.020 195 V HN 0.974 nan 8.190 nan 0.000 0.439 196 A N 2.225 125.097 122.820 0.086 0.000 1.968 196 A HA 0.501 4.821 4.320 -0.001 0.000 0.217 196 A C 1.787 179.483 177.584 0.187 0.000 1.169 196 A CA 1.443 53.561 52.037 0.135 0.000 0.638 196 A CB -1.195 17.871 19.000 0.110 0.000 0.812 196 A HN 2.847 nan 8.150 nan 0.000 0.446 197 G N -0.797 108.074 108.800 0.119 0.000 2.697 197 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.240 197 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.240 197 G C -1.108 173.840 174.900 0.079 0.000 1.346 197 G CA 0.062 45.208 45.100 0.076 0.000 0.887 197 G HN 0.432 nan 8.290 nan 0.000 0.569 198 P HA 0.181 nan 4.420 nan 0.000 0.257 198 P C 0.966 178.188 177.300 -0.129 0.000 1.241 198 P CA 0.871 63.846 63.100 -0.208 0.000 0.816 198 P CB 0.067 31.581 31.700 -0.310 0.000 1.150 199 S N 0.151 115.827 115.700 -0.041 0.000 2.579 199 S HA 0.251 4.721 4.470 -0.001 0.000 0.275 199 S C 0.183 174.883 174.600 0.168 0.000 1.345 199 S CA -0.474 57.717 58.200 -0.015 0.000 1.031 199 S CB 0.076 63.275 63.200 -0.002 0.000 0.892 199 S HN -0.166 nan 8.310 nan 0.000 0.529 200 F N 0.932 120.842 119.950 -0.066 0.000 2.375 200 F HA 0.370 4.897 4.527 -0.001 0.000 0.313 200 F C 1.177 176.953 175.800 -0.041 0.000 1.176 200 F CA -1.244 56.722 58.000 -0.057 0.000 1.142 200 F CB 0.193 39.162 39.000 -0.051 0.000 1.275 200 F HN 0.497 nan 8.300 nan 0.000 0.544 201 Q N 0.330 120.193 119.800 0.105 0.000 2.340 201 Q HA 0.209 4.548 4.340 -0.001 0.000 0.249 201 Q C 0.353 176.373 176.000 0.033 0.000 0.957 201 Q CA -0.316 55.504 55.803 0.028 0.000 0.882 201 Q CB 0.388 29.100 28.738 -0.043 0.000 1.235 201 Q HN 0.737 nan 8.270 nan 0.000 0.439 202 T N -2.743 111.827 114.554 0.026 0.000 2.766 202 T HA 0.172 4.522 4.350 -0.001 0.000 0.295 202 T C 1.435 176.118 174.700 -0.028 0.000 1.024 202 T CA -0.616 61.497 62.100 0.022 0.000 1.018 202 T CB 0.426 69.322 68.868 0.046 0.000 1.002 202 T HN 0.244 nan 8.240 nan 0.000 0.532 203 V N 1.779 121.652 119.914 -0.069 0.000 2.343 203 V HA -0.129 3.990 4.120 -0.001 0.000 0.247 203 V C 3.118 179.131 176.094 -0.134 0.000 1.051 203 V CA 2.309 64.490 62.300 -0.198 0.000 1.036 203 V CB -1.703 29.797 31.823 -0.539 0.000 0.654 203 V HN 1.079 nan 8.190 nan 0.000 0.451 204 A N -0.312 122.488 122.820 -0.033 0.000 1.908 204 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 204 A C 2.167 179.745 177.584 -0.009 0.000 1.181 204 A CA 2.100 54.144 52.037 0.011 0.000 0.627 204 A CB -0.483 18.558 19.000 0.068 0.000 0.818 204 A HN 0.639 nan 8.150 nan 0.000 0.445 205 E N -1.202 118.992 120.200 -0.009 0.000 2.107 205 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 205 E C 2.049 178.627 176.600 -0.037 0.000 0.982 205 E CA 0.944 57.336 56.400 -0.012 0.000 0.809 205 E CB -0.370 29.328 29.700 -0.003 0.000 0.756 205 E HN 0.716 nan 8.360 nan 0.000 0.459 206 C N 1.093 120.358 119.300 -0.058 0.000 2.425 206 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 206 C C 2.506 177.449 174.990 -0.079 0.000 1.280 206 C CA 0.749 59.718 59.018 -0.082 0.000 1.744 206 C CB -0.728 26.951 27.740 -0.102 0.000 1.989 206 C HN 0.313 nan 8.230 nan 0.000 0.491 207 R N 0.393 120.850 120.500 -0.071 0.000 2.115 207 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 207 R C 2.301 178.577 176.300 -0.041 0.000 1.100 207 R CA 1.672 57.736 56.100 -0.061 0.000 0.980 207 R CB -0.394 29.873 30.300 -0.055 0.000 0.875 207 R HN 0.689 nan 8.270 nan 0.000 0.445 208 V N -0.532 119.365 119.914 -0.029 0.000 2.307 208 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 208 V C 1.933 178.015 176.094 -0.020 0.000 1.045 208 V CA 1.492 63.783 62.300 -0.015 0.000 1.024 208 V CB -0.510 31.312 31.823 -0.002 0.000 0.651 208 V HN 0.072 nan 8.190 nan 0.000 0.449 209 L N 0.525 121.728 121.223 -0.033 0.000 2.042 209 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 209 L C 2.847 179.684 176.870 -0.054 0.000 1.076 209 L CA 2.247 57.061 54.840 -0.043 0.000 0.749 209 L CB -1.322 40.696 42.059 -0.068 0.000 0.893 209 L HN 0.475 nan 8.230 nan 0.000 0.432 210 Q N -0.931 118.830 119.800 -0.066 0.000 2.050 210 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 210 Q C 2.220 178.189 176.000 -0.051 0.000 0.980 210 Q CA 1.630 57.389 55.803 -0.073 0.000 0.840 210 Q CB -0.145 28.543 28.738 -0.083 0.000 0.898 210 Q HN 0.435 nan 8.270 nan 0.000 0.424 211 K N 0.096 120.474 120.400 -0.036 0.000 2.147 211 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 211 K C 1.669 178.262 176.600 -0.011 0.000 1.049 211 K CA 0.686 56.960 56.287 -0.023 0.000 0.936 211 K CB 0.009 32.499 32.500 -0.016 0.000 0.722 211 K HN 0.061 nan 8.250 nan 0.000 0.446 212 L N -0.123 121.098 121.223 -0.004 0.000 2.456 212 L HA -0.040 4.299 4.340 -0.001 0.000 0.224 212 L C 1.359 178.237 176.870 0.013 0.000 1.148 212 L CA 1.655 56.505 54.840 0.017 0.000 0.825 212 L CB -0.718 41.362 42.059 0.036 0.000 0.937 212 L HN 0.509 nan 8.230 nan 0.000 0.450 213 G N -2.008 106.786 108.800 -0.011 0.000 2.157 213 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.239 213 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.239 213 G C 0.530 175.412 174.900 -0.029 0.000 0.982 213 G CA 0.082 45.171 45.100 -0.019 0.000 0.650 213 G HN 0.686 nan 8.290 nan 0.000 0.527 214 A N -0.064 122.731 122.820 -0.040 0.000 2.425 214 A HA 0.590 4.910 4.320 -0.001 0.000 0.249 214 A C 1.037 178.562 177.584 -0.099 0.000 1.084 214 A CA 0.730 52.734 52.037 -0.056 0.000 0.781 214 A CB 0.398 19.354 19.000 -0.074 0.000 1.019 214 A HN 0.176 nan 8.150 nan 0.000 0.490 215 D N 0.331 120.680 120.400 -0.086 0.000 2.380 215 D HA 0.339 4.978 4.640 -0.001 0.000 0.212 215 D C 0.502 176.740 176.300 -0.104 0.000 1.021 215 D CA 1.449 55.347 54.000 -0.170 0.000 0.884 215 D CB 0.556 41.307 40.800 -0.082 0.000 1.001 215 D HN 0.695 nan 8.370 nan 0.000 0.506 216 A N 0.424 123.241 122.820 -0.005 0.000 2.572 216 A HA 0.588 4.907 4.320 -0.001 0.000 0.295 216 A C -1.436 176.043 177.584 -0.176 0.000 1.072 216 A CA -0.584 51.462 52.037 0.016 0.000 0.691 216 A CB 2.339 21.461 19.000 0.203 0.000 1.291 216 A HN -0.070 nan 8.150 nan 0.000 0.404 217 V N 0.807 120.584 119.914 -0.228 0.000 2.735 217 V HA 0.960 5.080 4.120 -0.001 0.000 0.310 217 V C 0.154 176.041 176.094 -0.346 0.000 1.061 217 V CA 0.726 62.788 62.300 -0.397 0.000 0.913 217 V CB 1.833 33.496 31.823 -0.267 0.000 1.005 217 V HN 2.008 nan 8.190 nan 0.000 0.428 218 G N 4.490 113.020 108.800 -0.451 0.000 2.619 218 G HA2 0.453 4.412 3.960 -0.001 0.000 0.305 218 G HA3 0.453 4.412 3.960 -0.001 0.000 0.305 218 G C -0.797 174.148 174.900 0.075 0.000 1.330 218 G CA -0.500 44.580 45.100 -0.033 0.000 0.789 218 G HN 0.704 nan 8.290 nan 0.000 0.487 219 M N 1.219 120.975 119.600 0.261 0.000 2.692 219 M HA 0.343 4.822 4.480 -0.001 0.000 0.372 219 M C 0.324 176.861 176.300 0.395 0.000 1.192 219 M CA -0.323 55.159 55.300 0.304 0.000 0.928 219 M CB 0.769 33.584 32.600 0.358 0.000 1.366 219 M HN 0.559 nan 8.290 nan 0.000 0.517 220 S N -2.281 113.663 115.700 0.406 0.000 2.776 220 S HA 0.750 5.220 4.470 -0.001 0.000 0.292 220 S C 0.391 175.096 174.600 0.175 0.000 1.187 220 S CA 0.229 58.606 58.200 0.295 0.000 0.834 220 S CB 2.289 65.676 63.200 0.311 0.000 1.199 220 S HN 0.258 nan 8.310 nan 0.000 0.514 221 T N -0.364 114.210 114.554 0.033 0.000 12.845 221 T HA -0.246 4.104 4.350 -0.001 0.000 0.408 221 T C 1.266 175.931 174.700 -0.058 0.000 1.522 221 T CA 1.211 63.270 62.100 -0.069 0.000 2.486 221 T CB -2.021 66.688 68.868 -0.265 0.000 2.712 221 T HN 0.913 nan 8.240 nan 0.000 0.626 222 V N 3.073 122.959 119.914 -0.047 0.000 2.324 222 V HA -0.150 3.969 4.120 -0.001 0.000 0.250 222 V C -0.385 175.628 176.094 -0.136 0.000 1.060 222 V CA 2.782 64.984 62.300 -0.163 0.000 1.042 222 V CB -1.393 30.267 31.823 -0.272 0.000 0.650 222 V HN 0.449 nan 8.190 nan 0.000 0.450 223 P HA -0.105 nan 4.420 nan 0.000 0.216 223 P C 1.520 178.784 177.300 -0.060 0.000 1.153 223 P CA 1.189 64.252 63.100 -0.062 0.000 0.848 223 P CB 0.023 31.700 31.700 -0.038 0.000 0.787 224 E N -0.563 119.602 120.200 -0.057 0.000 2.085 224 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 224 E C 1.999 178.567 176.600 -0.052 0.000 0.994 224 E CA 1.101 57.466 56.400 -0.059 0.000 0.801 224 E CB -1.063 28.608 29.700 -0.048 0.000 0.743 224 E HN -0.001 nan 8.360 nan 0.000 0.453 225 V N 0.852 120.741 119.914 -0.042 0.000 2.343 225 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 225 V C 2.149 178.222 176.094 -0.035 0.000 1.051 225 V CA 1.531 63.804 62.300 -0.046 0.000 1.036 225 V CB -0.382 31.439 31.823 -0.003 0.000 0.654 225 V HN 0.281 nan 8.190 nan 0.000 0.451 226 I N -0.361 120.205 120.570 -0.008 0.000 2.226 226 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 226 I C 2.339 178.445 176.117 -0.019 0.000 1.100 226 I CA 1.286 62.590 61.300 0.007 0.000 1.374 226 I CB -0.336 37.663 38.000 -0.002 0.000 1.057 226 I HN 0.151 nan 8.210 nan 0.000 0.413 227 V N 0.883 120.764 119.914 -0.056 0.000 2.427 227 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 227 V C 2.661 178.713 176.094 -0.070 0.000 1.051 227 V CA 1.761 64.011 62.300 -0.083 0.000 1.048 227 V CB -0.900 30.836 31.823 -0.144 0.000 0.666 227 V HN 0.474 nan 8.190 nan 0.000 0.456 228 A N 0.198 122.978 122.820 -0.067 0.000 1.858 228 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 228 A C 2.345 179.894 177.584 -0.058 0.000 1.190 228 A CA 1.532 53.533 52.037 -0.060 0.000 0.617 228 A CB -0.457 18.515 19.000 -0.046 0.000 0.827 228 A HN 0.390 nan 8.150 nan 0.000 0.443 229 R N -0.743 119.729 120.500 -0.047 0.000 2.096 229 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 229 R C 2.110 178.407 176.300 -0.005 0.000 1.127 229 R CA 1.477 57.554 56.100 -0.037 0.000 0.968 229 R CB -1.252 29.022 30.300 -0.044 0.000 0.861 229 R HN 0.868 nan 8.270 nan 0.000 0.440 230 H N -0.170 118.848 119.070 -0.086 0.000 2.352 230 H HA -0.103 4.452 4.556 -0.001 0.000 0.299 230 H C 1.190 176.457 175.328 -0.101 0.000 1.097 230 H CA 1.712 57.713 56.048 -0.079 0.000 1.311 230 H CB 0.270 29.979 29.762 -0.088 0.000 1.377 230 H HN 0.135 nan 8.280 nan 0.000 0.504 231 C N 0.437 119.619 119.300 -0.196 0.000 2.522 231 C HA 0.179 4.639 4.460 -0.001 0.000 0.271 231 C C 1.785 176.601 174.990 -0.290 0.000 1.425 231 C CA 0.765 59.557 59.018 -0.376 0.000 1.751 231 C CB -0.774 26.676 27.740 -0.483 0.000 1.775 231 C HN 0.889 nan 8.230 nan 0.000 0.557 232 G N 0.221 108.932 108.800 -0.148 0.000 2.136 232 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.242 232 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.242 232 G C -0.157 174.728 174.900 -0.025 0.000 0.989 232 G CA -0.233 44.824 45.100 -0.071 0.000 0.682 232 G HN 0.393 nan 8.290 nan 0.000 0.522 233 L N 0.473 121.679 121.223 -0.027 0.000 2.456 233 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 233 L C 1.352 178.226 176.870 0.006 0.000 1.189 233 L CA -0.067 54.782 54.840 0.015 0.000 0.846 233 L CB 0.671 42.743 42.059 0.021 0.000 1.111 233 L HN 0.364 nan 8.230 nan 0.000 0.475 234 R N 2.076 122.597 120.500 0.034 0.000 2.438 234 R HA 0.516 4.856 4.340 -0.001 0.000 0.287 234 R C -1.487 174.855 176.300 0.071 0.000 1.077 234 R CA -0.350 55.780 56.100 0.050 0.000 1.034 234 R CB 0.691 31.037 30.300 0.076 0.000 0.993 234 R HN 0.445 nan 8.270 nan 0.000 0.459 235 V N 6.494 126.447 119.914 0.065 0.000 2.577 235 V HA 0.508 4.627 4.120 -0.001 0.000 0.303 235 V C -0.740 175.482 176.094 0.214 0.000 1.042 235 V CA -0.641 61.685 62.300 0.043 0.000 0.872 235 V CB 1.302 33.044 31.823 -0.134 0.000 0.998 235 V HN 0.769 nan 8.190 nan 0.000 0.423 236 F N 1.862 121.809 119.950 -0.004 0.000 2.643 236 F HA 1.062 5.588 4.527 -0.001 0.000 0.314 236 F C 0.037 175.798 175.800 -0.064 0.000 1.096 236 F CA -0.662 57.338 58.000 0.000 0.000 0.953 236 F CB 2.210 41.171 39.000 -0.065 0.000 1.345 236 F HN 0.752 nan 8.300 nan 0.000 0.468 237 G N 0.433 109.095 108.800 -0.231 0.000 2.601 237 G HA2 0.624 4.583 3.960 -0.001 0.000 0.291 237 G HA3 0.624 4.583 3.960 -0.001 0.000 0.291 237 G C -2.570 171.920 174.900 -0.684 0.000 1.456 237 G CA -0.953 43.922 45.100 -0.374 0.000 0.804 237 G HN 0.625 nan 8.290 nan 0.000 0.499 238 F N -0.024 119.913 119.950 -0.023 0.000 2.578 238 F HA 0.686 5.212 4.527 -0.001 0.000 0.311 238 F C 0.323 176.105 175.800 -0.030 0.000 1.094 238 F CA -0.781 57.217 58.000 -0.003 0.000 0.923 238 F CB 2.918 41.952 39.000 0.056 0.000 1.230 238 F HN 0.342 nan 8.300 nan 0.000 0.450 239 S N 2.651 118.447 115.700 0.159 0.000 2.454 239 S HA 0.562 5.031 4.470 -0.001 0.000 0.306 239 S C -1.150 173.520 174.600 0.116 0.000 1.100 239 S CA -0.504 57.773 58.200 0.128 0.000 1.087 239 S CB 1.399 64.698 63.200 0.165 0.000 1.019 239 S HN 0.499 nan 8.310 nan 0.000 0.480 240 L N 5.228 126.513 121.223 0.103 0.000 2.265 240 L HA 0.462 4.801 4.340 -0.001 0.000 0.288 240 L C -0.746 176.163 176.870 0.066 0.000 1.058 240 L CA -0.211 54.669 54.840 0.067 0.000 0.809 240 L CB 0.236 42.335 42.059 0.066 0.000 1.179 240 L HN 0.481 nan 8.230 nan 0.000 0.429 241 I N 5.638 126.231 120.570 0.039 0.000 2.347 241 I HA 0.101 4.270 4.170 -0.001 0.000 0.294 241 I C 1.343 177.491 176.117 0.051 0.000 1.090 241 I CA 0.205 61.540 61.300 0.058 0.000 1.314 241 I CB 0.258 38.294 38.000 0.061 0.000 1.423 241 I HN 0.805 nan 8.210 nan 0.000 0.503 242 T N 1.063 115.648 114.554 0.053 0.000 3.037 242 T HA 0.119 4.469 4.350 -0.001 0.000 0.252 242 T C 0.343 175.071 174.700 0.046 0.000 1.073 242 T CA -0.090 62.041 62.100 0.052 0.000 1.091 242 T CB 0.230 69.136 68.868 0.063 0.000 0.935 242 T HN 0.646 nan 8.240 nan 0.000 0.488 243 D N -0.079 120.338 120.400 0.029 0.000 2.654 243 D HA 0.263 4.903 4.640 -0.001 0.000 0.231 243 D C -1.635 174.667 176.300 0.003 0.000 1.239 243 D CA -0.801 53.211 54.000 0.020 0.000 0.790 243 D CB 1.721 42.533 40.800 0.020 0.000 1.480 243 D HN 0.010 nan 8.370 nan 0.000 0.442 244 K N 0.723 121.128 120.400 0.008 0.000 2.258 244 K HA 0.413 4.733 4.320 -0.001 0.000 0.284 244 K C -0.189 176.387 176.600 -0.041 0.000 1.051 244 K CA -0.681 55.603 56.287 -0.006 0.000 0.923 244 K CB 1.851 34.356 32.500 0.008 0.000 1.046 244 K HN 0.207 nan 8.250 nan 0.000 0.474 245 V N 4.916 124.785 119.914 -0.076 0.000 2.555 245 V HA 0.047 4.167 4.120 -0.001 0.000 0.286 245 V C 0.617 176.662 176.094 -0.082 0.000 1.044 245 V CA -0.442 61.796 62.300 -0.103 0.000 1.026 245 V CB 0.479 32.219 31.823 -0.138 0.000 0.981 245 V HN 0.622 nan 8.190 nan 0.000 0.480 246 I N 6.770 127.298 120.570 -0.071 0.000 2.452 246 I HA 0.111 4.280 4.170 -0.001 0.000 0.287 246 I C 0.857 176.904 176.117 -0.116 0.000 1.079 246 I CA 0.450 61.706 61.300 -0.074 0.000 1.387 246 I CB 0.957 38.926 38.000 -0.052 0.000 1.404 246 I HN 0.836 nan 8.210 nan 0.000 0.522 247 M N 3.516 123.039 119.600 -0.129 0.000 2.347 247 M HA 0.340 4.819 4.480 -0.001 0.000 0.302 247 M C -1.042 175.130 176.300 -0.212 0.000 1.051 247 M CA -0.328 54.876 55.300 -0.158 0.000 0.988 247 M CB 0.125 32.653 32.600 -0.120 0.000 1.475 247 M HN 0.514 nan 8.290 nan 0.000 0.530 248 D N -1.666 118.592 120.400 -0.237 0.000 2.615 248 D HA 0.290 4.930 4.640 -0.001 0.000 0.267 248 D C -0.358 175.753 176.300 -0.315 0.000 1.236 248 D CA -0.749 53.067 54.000 -0.306 0.000 0.839 248 D CB 0.562 41.286 40.800 -0.127 0.000 1.380 248 D HN 0.016 nan 8.370 nan 0.000 0.433 249 Y N -0.426 119.873 120.300 -0.003 0.000 2.397 249 Y HA 0.108 4.658 4.550 -0.001 0.000 0.292 249 Y C 2.295 178.195 175.900 0.000 0.000 1.115 249 Y CA 0.643 58.742 58.100 -0.000 0.000 1.208 249 Y CB -0.175 38.285 38.460 -0.000 0.000 1.046 249 Y HN 0.597 nan 8.280 nan 0.000 0.552 250 E N 0.108 120.387 120.200 0.132 0.000 2.114 250 E HA -0.259 4.090 4.350 -0.001 0.000 0.199 250 E C 1.628 178.253 176.600 0.041 0.000 1.008 250 E CA 1.527 57.969 56.400 0.070 0.000 0.810 250 E CB -0.233 29.494 29.700 0.046 0.000 0.739 250 E HN 0.245 nan 8.360 nan 0.000 0.456 251 S N -0.245 115.465 115.700 0.017 0.000 2.906 251 S HA 0.086 4.555 4.470 -0.001 0.000 0.234 251 S C 1.067 175.675 174.600 0.013 0.000 0.973 251 S CA -0.245 57.958 58.200 0.004 0.000 1.036 251 S CB -0.256 62.932 63.200 -0.020 0.000 0.798 251 S HN 0.247 nan 8.310 nan 0.000 0.498 252 L N 0.834 122.081 121.223 0.040 0.000 2.653 252 L HA 0.320 4.660 4.340 -0.001 0.000 0.231 252 L C 0.172 177.066 176.870 0.041 0.000 1.153 252 L CA 0.143 55.013 54.840 0.050 0.000 0.933 252 L CB 0.007 42.118 42.059 0.086 0.000 1.175 252 L HN 0.256 nan 8.230 nan 0.000 0.473 253 E N 2.155 122.375 120.200 0.032 0.000 1.998 253 E HA 0.182 4.531 4.350 -0.001 0.000 0.257 253 E C -0.502 176.109 176.600 0.019 0.000 1.038 253 E CA -0.276 56.139 56.400 0.024 0.000 0.869 253 E CB 0.314 30.027 29.700 0.021 0.000 1.135 253 E HN 0.156 nan 8.360 nan 0.000 0.430 254 K N 0.151 120.564 120.400 0.022 0.000 2.471 254 K HA 0.729 5.049 4.320 -0.001 0.000 0.252 254 K C -1.016 175.598 176.600 0.024 0.000 0.938 254 K CA -0.871 55.429 56.287 0.022 0.000 0.796 254 K CB 1.908 34.423 32.500 0.025 0.000 1.161 254 K HN 0.181 nan 8.250 nan 0.000 0.425 255 A N 3.253 126.087 122.820 0.023 0.000 2.318 255 A HA 0.534 4.853 4.320 -0.001 0.000 0.317 255 A C -0.998 176.614 177.584 0.047 0.000 1.159 255 A CA -0.894 51.161 52.037 0.029 0.000 0.799 255 A CB 0.543 19.552 19.000 0.015 0.000 1.194 255 A HN 0.724 nan 8.150 nan 0.000 0.479 256 N N 0.980 119.717 118.700 0.063 0.000 2.456 256 N HA 0.326 5.065 4.740 -0.001 0.000 0.288 256 N C -1.417 174.182 175.510 0.148 0.000 1.059 256 N CA -0.056 53.045 53.050 0.086 0.000 0.946 256 N CB 1.310 39.834 38.487 0.061 0.000 1.150 256 N HN 0.740 nan 8.380 nan 0.000 0.479 257 H N 1.031 120.111 119.070 0.016 0.000 2.792 257 H HA 0.219 4.774 4.556 -0.001 0.000 0.298 257 H C 0.152 175.489 175.328 0.015 0.000 1.042 257 H CA -0.355 55.701 56.048 0.014 0.000 1.300 257 H CB 0.632 30.402 29.762 0.013 0.000 1.431 257 H HN 0.475 nan 8.280 nan 0.000 0.496 258 E N 2.137 122.253 120.200 -0.140 0.000 2.396 258 E HA -0.184 4.166 4.350 -0.001 0.000 0.200 258 E C 1.338 177.854 176.600 -0.139 0.000 1.023 258 E CA 1.009 57.343 56.400 -0.109 0.000 0.857 258 E CB 0.133 29.780 29.700 -0.088 0.000 0.775 258 E HN 0.821 nan 8.360 nan 0.000 0.525 259 E N 0.465 120.509 120.200 -0.261 0.000 2.512 259 E HA -0.074 4.276 4.350 -0.001 0.000 0.195 259 E C 1.311 177.886 176.600 -0.042 0.000 1.083 259 E CA 0.552 56.859 56.400 -0.155 0.000 0.873 259 E CB 0.007 29.588 29.700 -0.198 0.000 0.897 259 E HN 0.275 nan 8.360 nan 0.000 0.514 260 V N -1.298 118.611 119.914 -0.009 0.000 3.383 260 V HA -0.082 4.037 4.120 -0.001 0.000 0.272 260 V C 1.728 177.834 176.094 0.021 0.000 1.181 260 V CA 1.100 63.418 62.300 0.030 0.000 1.171 260 V CB -0.622 31.230 31.823 0.050 0.000 0.800 260 V HN 0.425 nan 8.190 nan 0.000 0.515 261 L N -0.270 120.955 121.223 0.005 0.000 2.470 261 L HA 0.512 4.851 4.340 -0.001 0.000 0.219 261 L C 2.440 179.314 176.870 0.007 0.000 1.071 261 L CA 1.140 55.985 54.840 0.008 0.000 0.850 261 L CB -0.212 41.847 42.059 0.000 0.000 1.040 261 L HN 0.204 nan 8.230 nan 0.000 0.475 262 A N 0.173 122.994 122.820 0.001 0.000 1.930 262 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 262 A C 2.378 179.968 177.584 0.011 0.000 1.176 262 A CA 1.219 53.258 52.037 0.004 0.000 0.632 262 A CB -0.753 18.246 19.000 -0.002 0.000 0.819 262 A HN 0.503 nan 8.150 nan 0.000 0.445 263 A N -0.393 122.437 122.820 0.016 0.000 1.969 263 A HA 0.158 4.477 4.320 -0.001 0.000 0.218 263 A C 2.302 179.900 177.584 0.023 0.000 1.169 263 A CA 1.750 53.800 52.037 0.022 0.000 0.635 263 A CB -1.159 17.858 19.000 0.030 0.000 0.810 263 A HN 0.673 nan 8.150 nan 0.000 0.445 264 G N -0.482 108.333 108.800 0.025 0.000 2.421 264 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 264 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 264 G C 1.630 176.546 174.900 0.027 0.000 1.143 264 G CA 0.914 46.031 45.100 0.029 0.000 0.784 264 G HN 0.554 nan 8.290 nan 0.000 0.541 265 K N -0.280 120.133 120.400 0.021 0.000 2.097 265 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 265 K C 2.557 179.168 176.600 0.017 0.000 1.050 265 K CA 1.077 57.375 56.287 0.019 0.000 0.938 265 K CB -0.085 32.423 32.500 0.014 0.000 0.718 265 K HN 0.309 nan 8.250 nan 0.000 0.442 266 Q N -0.080 119.729 119.800 0.016 0.000 2.123 266 Q HA -0.082 4.257 4.340 -0.001 0.000 0.199 266 Q C 1.991 178.000 176.000 0.017 0.000 0.966 266 Q CA 1.309 57.120 55.803 0.013 0.000 0.845 266 Q CB 0.025 28.769 28.738 0.010 0.000 0.907 266 Q HN 0.334 nan 8.270 nan 0.000 0.439 267 A N 0.434 123.268 122.820 0.023 0.000 1.898 267 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 267 A C 2.212 179.816 177.584 0.033 0.000 1.181 267 A CA 1.425 53.479 52.037 0.029 0.000 0.620 267 A CB -0.802 18.217 19.000 0.031 0.000 0.819 267 A HN 0.450 nan 8.150 nan 0.000 0.442 268 A N -0.990 121.849 122.820 0.031 0.000 1.908 268 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 268 A C 2.145 179.746 177.584 0.029 0.000 1.181 268 A CA 2.144 54.201 52.037 0.033 0.000 0.627 268 A CB -0.502 18.517 19.000 0.032 0.000 0.818 268 A HN 0.504 nan 8.150 nan 0.000 0.445 269 Q N 0.052 119.866 119.800 0.023 0.000 2.084 269 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 269 Q C 2.025 178.038 176.000 0.022 0.000 0.978 269 Q CA 2.279 58.093 55.803 0.019 0.000 0.844 269 Q CB -0.307 28.438 28.738 0.012 0.000 0.898 269 Q HN 0.706 nan 8.270 nan 0.000 0.426 270 K N -0.346 120.068 120.400 0.023 0.000 2.063 270 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 270 K C 2.007 178.650 176.600 0.071 0.000 1.048 270 K CA 1.411 57.715 56.287 0.029 0.000 0.928 270 K CB -0.416 32.097 32.500 0.022 0.000 0.713 270 K HN 0.359 nan 8.250 nan 0.000 0.442 271 L N 0.891 122.152 121.223 0.063 0.000 2.056 271 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 271 L C 2.031 178.925 176.870 0.039 0.000 1.078 271 L CA 1.615 56.488 54.840 0.055 0.000 0.749 271 L CB -0.202 41.872 42.059 0.026 0.000 0.901 271 L HN 0.334 nan 8.230 nan 0.000 0.433 272 E N -0.413 119.805 120.200 0.031 0.000 2.085 272 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 272 E C 2.068 178.683 176.600 0.025 0.000 0.994 272 E CA 1.665 58.075 56.400 0.017 0.000 0.801 272 E CB -0.102 29.607 29.700 0.015 0.000 0.743 272 E HN 0.702 nan 8.360 nan 0.000 0.453 273 Q N -0.169 119.660 119.800 0.047 0.000 2.311 273 Q HA -0.105 4.235 4.340 -0.001 0.000 0.203 273 Q C 1.847 177.911 176.000 0.106 0.000 0.954 273 Q CA 0.698 56.533 55.803 0.053 0.000 0.885 273 Q CB -0.142 28.618 28.738 0.036 0.000 0.963 273 Q HN 0.228 nan 8.270 nan 0.000 0.471 274 F N 1.770 121.690 119.950 -0.051 0.000 2.149 274 F HA -0.018 4.509 4.527 -0.001 0.000 0.294 274 F C 1.990 177.758 175.800 -0.052 0.000 1.095 274 F CA 0.469 58.442 58.000 -0.045 0.000 1.276 274 F CB -0.296 38.691 39.000 -0.022 0.000 1.023 274 F HN -0.139 nan 8.300 nan 0.000 0.480 275 V N -0.219 119.575 119.914 -0.200 0.000 2.282 275 V HA -0.357 3.763 4.120 -0.001 0.000 0.249 275 V C 2.564 178.605 176.094 -0.088 0.000 1.057 275 V CA 2.219 64.414 62.300 -0.174 0.000 1.032 275 V CB -1.237 30.537 31.823 -0.082 0.000 0.645 275 V HN 0.360 nan 8.190 nan 0.000 0.447 276 S N -0.649 115.023 115.700 -0.046 0.000 2.359 276 S HA -0.177 4.293 4.470 -0.001 0.000 0.224 276 S C 1.927 176.518 174.600 -0.016 0.000 1.035 276 S CA 1.980 60.172 58.200 -0.014 0.000 1.018 276 S CB -0.381 62.821 63.200 0.004 0.000 0.876 276 S HN 0.556 nan 8.310 nan 0.000 0.448 277 I N 1.112 121.663 120.570 -0.031 0.000 2.394 277 I HA -0.093 4.076 4.170 -0.001 0.000 0.251 277 I C 1.619 177.707 176.117 -0.050 0.000 1.136 277 I CA 0.938 62.226 61.300 -0.020 0.000 1.425 277 I CB -0.018 37.993 38.000 0.019 0.000 1.079 277 I HN 0.254 nan 8.210 nan 0.000 0.425 278 L N 0.042 121.188 121.223 -0.128 0.000 2.362 278 L HA -0.205 4.135 4.340 -0.001 0.000 0.219 278 L C 2.417 179.295 176.870 0.015 0.000 1.134 278 L CA 0.394 55.174 54.840 -0.099 0.000 0.807 278 L CB -0.406 41.568 42.059 -0.143 0.000 0.927 278 L HN 0.306 nan 8.230 nan 0.000 0.447 279 M N -0.475 119.148 119.600 0.039 0.000 2.192 279 M HA -0.235 4.245 4.480 -0.001 0.000 0.259 279 M C 2.517 178.842 176.300 0.042 0.000 1.071 279 M CA 1.845 57.182 55.300 0.062 0.000 1.082 279 M CB -1.298 31.334 32.600 0.054 0.000 1.373 279 M HN 0.321 nan 8.290 nan 0.000 0.408 280 A N -0.801 122.032 122.820 0.021 0.000 2.019 280 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 280 A C 2.409 179.998 177.584 0.007 0.000 1.164 280 A CA 1.939 53.985 52.037 0.016 0.000 0.644 280 A CB -0.531 18.476 19.000 0.012 0.000 0.805 280 A HN 0.496 nan 8.150 nan 0.000 0.449 281 S N -0.850 114.846 115.700 -0.008 0.000 2.524 281 S HA 0.275 4.744 4.470 -0.001 0.000 0.216 281 S C 0.535 175.106 174.600 -0.049 0.000 0.987 281 S CA -0.361 57.819 58.200 -0.033 0.000 0.909 281 S CB -0.203 62.962 63.200 -0.058 0.000 0.781 281 S HN 0.475 nan 8.310 nan 0.000 0.521 282 I N 3.401 123.960 120.570 -0.018 0.000 2.556 282 I HA 0.139 4.309 4.170 -0.001 0.000 0.284 282 I C -2.330 173.792 176.117 0.010 0.000 1.114 282 I CA -2.107 59.192 61.300 -0.002 0.000 1.418 282 I CB 0.352 38.401 38.000 0.081 0.000 1.394 282 I HN -0.070 nan 8.210 nan 0.000 0.552 283 P HA 0.113 nan 4.420 nan 0.000 0.267 283 P C -0.521 176.795 177.300 0.027 0.000 1.200 283 P CA -0.063 63.044 63.100 0.012 0.000 0.772 283 P CB 0.485 32.189 31.700 0.007 0.000 0.855 284 L N 4.074 125.313 121.223 0.027 0.000 2.456 284 L HA 0.384 4.724 4.340 -0.001 0.000 0.257 284 L C -1.428 175.462 176.870 0.033 0.000 1.162 284 L CA -1.665 53.196 54.840 0.035 0.000 0.808 284 L CB -0.376 41.704 42.059 0.034 0.000 1.136 284 L HN 0.381 nan 8.230 nan 0.000 0.466 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.120 63.100 0.033 0.000 0.800 285 P CB 0.000 31.722 31.700 0.037 0.000 0.726