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 1fxu_1_A DATA FIRST_RESID 4 DATA SEQUENCE GYTYEDYQDT AKWLLSHTEQ RPQVAVICGS GLGGLVNKLT QAQTFDYSEI DATA SEQUENCE PNFPESTVPG HAGRLVFGIL NGRACVMMQG RFHMYEGYPF WKVTFPVRVF DATA SEQUENCE RLLGVETLVV TNAAGGLNPN FEVGDIMLIR DHINLPGFSG QNPLRGPNEE DATA SEQUENCE RFGVRFPAMS DAYDRDMRQK AHSTWKQMGE QRELQEGTYV MLGGPNFETV DATA SEQUENCE AECRLLRNLG ADAVGMSTVP EVIVARHCGL RVFGFSLITN KVIMDTXXXG DATA SEQUENCE KANHEEVLEA GKQAAQKLEQ FVSLLMASIP V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.279 174.900 -1.035 0.000 0.946 4 G CA 0.000 43.884 45.100 -2.027 0.000 0.502 5 Y N 2.092 122.117 120.300 -0.458 0.000 2.457 5 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 5 Y C 0.867 176.734 175.900 -0.056 0.000 1.119 5 Y CA -0.178 57.781 58.100 -0.235 0.000 1.143 5 Y CB 1.908 40.179 38.460 -0.314 0.000 1.230 5 Y HN 0.390 nan 8.280 nan 0.000 0.469 6 T N -2.237 112.412 114.554 0.158 0.000 2.927 6 T HA 0.124 4.474 4.350 -0.000 0.000 0.281 6 T C 0.673 175.597 174.700 0.374 0.000 0.998 6 T CA -0.530 61.700 62.100 0.217 0.000 1.019 6 T CB 0.697 69.644 68.868 0.131 0.000 1.061 6 T HN 0.694 nan 8.240 nan 0.000 0.518 7 Y N 0.801 121.282 120.300 0.302 0.000 2.151 7 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 7 Y C 2.543 178.623 175.900 0.301 0.000 1.166 7 Y CA 2.346 60.652 58.100 0.343 0.000 1.163 7 Y CB -0.296 38.202 38.460 0.064 0.000 0.974 7 Y HN 0.947 nan 8.280 nan 0.000 0.511 8 E N -0.150 120.185 120.200 0.225 0.000 2.130 8 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 8 E C 1.774 178.410 176.600 0.060 0.000 0.998 8 E CA 1.643 58.115 56.400 0.119 0.000 0.806 8 E CB -0.139 29.639 29.700 0.129 0.000 0.738 8 E HN 0.547 nan 8.360 nan 0.000 0.459 9 D N -0.546 119.889 120.400 0.059 0.000 2.123 9 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 9 D C 1.724 178.016 176.300 -0.013 0.000 0.992 9 D CA 1.163 55.166 54.000 0.005 0.000 0.833 9 D CB -0.355 40.435 40.800 -0.018 0.000 0.954 9 D HN 0.363 nan 8.370 nan 0.000 0.455 10 Y N 1.265 121.568 120.300 0.005 0.000 2.181 10 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 10 Y C 2.693 178.501 175.900 -0.154 0.000 1.146 10 Y CA 0.806 58.809 58.100 -0.163 0.000 1.164 10 Y CB -0.345 37.997 38.460 -0.198 0.000 0.982 10 Y HN -0.096 nan 8.280 nan 0.000 0.515 11 Q N 0.521 120.296 119.800 -0.041 0.000 2.030 11 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 11 Q C 1.769 177.802 176.000 0.054 0.000 0.986 11 Q CA 1.775 57.555 55.803 -0.038 0.000 0.843 11 Q CB -0.607 28.100 28.738 -0.052 0.000 0.904 11 Q HN 0.514 nan 8.270 nan 0.000 0.420 12 D N -0.405 120.037 120.400 0.070 0.000 2.133 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 12 D C 1.833 178.228 176.300 0.159 0.000 0.997 12 D CA 1.554 55.620 54.000 0.110 0.000 0.840 12 D CB -0.264 40.590 40.800 0.091 0.000 0.947 12 D HN 0.246 nan 8.370 nan 0.000 0.452 13 T N 0.492 115.132 114.554 0.144 0.000 2.821 13 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 13 T C 1.982 176.816 174.700 0.224 0.000 1.046 13 T CA 1.236 63.449 62.100 0.187 0.000 1.139 13 T CB -0.163 68.841 68.868 0.226 0.000 0.871 13 T HN 0.196 nan 8.240 nan 0.000 0.454 14 A N 2.014 124.925 122.820 0.152 0.000 1.858 14 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 14 A C 2.260 179.949 177.584 0.175 0.000 1.190 14 A CA 1.320 53.451 52.037 0.156 0.000 0.617 14 A CB -0.330 18.728 19.000 0.098 0.000 0.827 14 A HN 0.198 nan 8.150 nan 0.000 0.443 15 K N -1.115 119.378 120.400 0.155 0.000 2.103 15 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 15 K C 1.552 178.258 176.600 0.177 0.000 1.048 15 K CA 1.306 57.674 56.287 0.135 0.000 0.930 15 K CB -0.840 31.730 32.500 0.116 0.000 0.716 15 K HN 0.780 nan 8.250 nan 0.000 0.444 16 W N 1.416 122.754 121.300 0.063 0.000 2.358 16 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 16 W C 1.682 178.253 176.519 0.088 0.000 1.208 16 W CA 1.325 58.723 57.345 0.089 0.000 1.274 16 W CB -0.164 29.297 29.460 0.001 0.000 1.138 16 W HN -0.033 nan 8.180 nan 0.000 0.515 17 L N -0.042 121.386 121.223 0.342 0.000 2.027 17 L HA -0.234 4.105 4.340 -0.000 0.000 0.206 17 L C 2.480 179.333 176.870 -0.027 0.000 1.074 17 L CA 1.162 56.074 54.840 0.120 0.000 0.745 17 L CB -1.072 41.155 42.059 0.280 0.000 0.898 17 L HN 0.024 nan 8.230 nan 0.000 0.433 18 L N -0.289 120.959 121.223 0.041 0.000 2.187 18 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 18 L C 2.427 179.246 176.870 -0.086 0.000 1.100 18 L CA 1.496 56.334 54.840 -0.004 0.000 0.765 18 L CB -0.453 41.629 42.059 0.037 0.000 0.904 18 L HN 0.398 nan 8.230 nan 0.000 0.437 19 S N -3.264 112.350 115.700 -0.142 0.000 2.577 19 S HA 0.009 4.479 4.470 -0.000 0.000 0.219 19 S C 1.032 175.325 174.600 -0.511 0.000 0.962 19 S CA -0.192 57.845 58.200 -0.272 0.000 0.921 19 S CB -0.212 62.827 63.200 -0.269 0.000 0.789 19 S HN 0.453 nan 8.310 nan 0.000 0.497 20 H N 0.503 119.339 119.070 -0.391 0.000 2.755 20 H HA 0.448 5.004 4.556 -0.000 0.000 0.273 20 H C 0.187 175.452 175.328 -0.104 0.000 1.055 20 H CA 0.399 56.240 56.048 -0.345 0.000 1.191 20 H CB 1.172 30.522 29.762 -0.686 0.000 1.536 20 H HN 0.403 nan 8.280 nan 0.000 0.529 21 T N -0.465 114.037 114.554 -0.087 0.000 2.889 21 T HA 0.083 4.433 4.350 -0.000 0.000 0.315 21 T C 0.265 174.887 174.700 -0.129 0.000 1.291 21 T CA -0.681 61.349 62.100 -0.117 0.000 1.028 21 T CB 1.439 70.148 68.868 -0.266 0.000 1.235 21 T HN 0.302 nan 8.240 nan 0.000 0.491 22 E N 2.206 122.350 120.200 -0.094 0.000 2.442 22 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 22 E C 0.024 176.607 176.600 -0.029 0.000 1.030 22 E CA 0.143 56.508 56.400 -0.058 0.000 0.869 22 E CB 0.119 29.794 29.700 -0.041 0.000 0.857 22 E HN 0.548 nan 8.360 nan 0.000 0.505 23 Q N 1.510 121.289 119.800 -0.034 0.000 2.330 23 Q HA 0.105 4.445 4.340 -0.000 0.000 0.279 23 Q C -0.097 175.972 176.000 0.116 0.000 1.024 23 Q CA 0.496 56.336 55.803 0.061 0.000 0.900 23 Q CB 0.673 29.501 28.738 0.150 0.000 1.221 23 Q HN 0.109 nan 8.270 nan 0.000 0.396 24 R N 3.456 124.035 120.500 0.131 0.000 2.494 24 R HA 0.318 4.658 4.340 -0.000 0.000 0.284 24 R C -2.282 174.095 176.300 0.129 0.000 1.525 24 R CA -1.672 54.508 56.100 0.133 0.000 1.460 24 R CB 0.889 31.236 30.300 0.077 0.000 1.134 24 R HN 0.472 nan 8.270 nan 0.000 0.592 25 P HA 0.095 nan 4.420 nan 0.000 0.269 25 P C -0.071 177.245 177.300 0.027 0.000 1.209 25 P CA -0.134 63.011 63.100 0.075 0.000 0.776 25 P CB 1.366 33.080 31.700 0.024 0.000 0.876 26 Q N 1.024 120.819 119.800 -0.007 0.000 2.378 26 Q HA 0.149 4.489 4.340 -0.000 0.000 0.229 26 Q C 0.401 176.372 176.000 -0.048 0.000 0.882 26 Q CA 0.393 56.187 55.803 -0.014 0.000 0.936 26 Q CB 0.265 28.997 28.738 -0.010 0.000 1.092 26 Q HN 0.467 nan 8.270 nan 0.000 0.535 27 V N -1.574 118.290 119.914 -0.083 0.000 2.876 27 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 27 V C -1.446 174.516 176.094 -0.220 0.000 1.085 27 V CA -0.912 61.318 62.300 -0.117 0.000 0.945 27 V CB 1.768 33.542 31.823 -0.082 0.000 1.017 27 V HN -0.001 nan 8.190 nan 0.000 0.428 28 A N 4.431 127.082 122.820 -0.282 0.000 2.342 28 A HA 0.902 5.222 4.320 -0.000 0.000 0.323 28 A C -0.831 176.588 177.584 -0.275 0.000 1.125 28 A CA -0.652 51.090 52.037 -0.491 0.000 0.785 28 A CB 1.766 20.237 19.000 -0.882 0.000 1.221 28 A HN 1.490 nan 8.150 nan 0.000 0.463 29 V N 3.510 123.281 119.914 -0.238 0.000 2.487 29 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 29 V C -0.459 175.593 176.094 -0.069 0.000 1.028 29 V CA -0.200 62.033 62.300 -0.111 0.000 0.860 29 V CB 1.552 33.334 31.823 -0.067 0.000 0.991 29 V HN 0.762 nan 8.190 nan 0.000 0.427 30 I N 3.959 124.501 120.570 -0.047 0.000 2.307 30 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 30 I C -0.215 175.871 176.117 -0.050 0.000 1.021 30 I CA -0.133 61.157 61.300 -0.016 0.000 1.224 30 I CB 1.070 39.063 38.000 -0.013 0.000 1.376 30 I HN 0.548 nan 8.210 nan 0.000 0.470 31 C N 5.596 124.882 119.300 -0.024 0.000 2.347 31 C HA 0.559 5.019 4.460 -0.000 0.000 0.353 31 C C 1.291 176.255 174.990 -0.043 0.000 1.273 31 C CA -0.557 58.438 59.018 -0.039 0.000 1.861 31 C CB 0.004 27.730 27.740 -0.025 0.000 2.420 31 C HN 0.934 nan 8.230 nan 0.000 0.542 32 G N 2.140 110.917 108.800 -0.038 0.000 2.508 32 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 32 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 32 G C -0.148 174.700 174.900 -0.087 0.000 1.389 32 G CA -0.326 44.791 45.100 0.028 0.000 1.050 32 G HN 0.758 nan 8.290 nan 0.000 0.522 33 S N -0.438 115.297 115.700 0.057 0.000 2.546 33 S HA 0.375 4.845 4.470 -0.000 0.000 0.290 33 S C 1.333 175.935 174.600 0.003 0.000 1.262 33 S CA 0.910 59.136 58.200 0.043 0.000 1.083 33 S CB 0.349 63.770 63.200 0.368 0.000 0.859 33 S HN 1.923 nan 8.310 nan 0.000 0.495 34 G N 2.410 111.175 108.800 -0.059 0.000 2.153 34 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 34 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 34 G C 0.203 175.099 174.900 -0.008 0.000 0.994 34 G CA -0.169 44.914 45.100 -0.029 0.000 0.698 34 G HN 0.587 nan 8.290 nan 0.000 0.521 35 L N 0.601 121.809 121.223 -0.024 0.000 2.906 35 L HA 0.403 4.743 4.340 -0.000 0.000 0.255 35 L C 2.450 179.319 176.870 -0.002 0.000 1.166 35 L CA 0.846 55.694 54.840 0.014 0.000 0.977 35 L CB -0.053 42.024 42.059 0.030 0.000 1.313 35 L HN 0.223 nan 8.230 nan 0.000 0.549 36 G N -0.117 108.662 108.800 -0.034 0.000 2.448 36 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 36 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 36 G C 1.569 176.468 174.900 -0.003 0.000 1.127 36 G CA 0.716 45.798 45.100 -0.030 0.000 0.766 36 G HN 0.464 nan 8.290 nan 0.000 0.552 37 G N 1.048 109.852 108.800 0.007 0.000 2.499 37 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.221 37 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.221 37 G C 1.693 176.608 174.900 0.025 0.000 1.109 37 G CA 0.670 45.780 45.100 0.016 0.000 0.749 37 G HN 0.461 nan 8.290 nan 0.000 0.568 38 L N 0.277 121.522 121.223 0.035 0.000 2.189 38 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 38 L C 2.806 179.692 176.870 0.027 0.000 1.097 38 L CA 0.316 55.183 54.840 0.044 0.000 0.764 38 L CB -0.351 41.744 42.059 0.060 0.000 0.900 38 L HN 0.105 nan 8.230 nan 0.000 0.436 39 V N -0.534 119.390 119.914 0.017 0.000 2.720 39 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 39 V C 1.294 177.396 176.094 0.012 0.000 1.082 39 V CA 0.918 63.225 62.300 0.012 0.000 1.101 39 V CB -0.844 30.983 31.823 0.007 0.000 0.693 39 V HN 0.504 nan 8.190 nan 0.000 0.479 40 N N 0.424 119.132 118.700 0.012 0.000 2.347 40 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 40 N C 0.815 176.332 175.510 0.012 0.000 1.274 40 N CA -0.146 52.910 53.050 0.010 0.000 0.941 40 N CB 0.276 38.769 38.487 0.010 0.000 1.200 40 N HN 0.151 nan 8.380 nan 0.000 0.514 41 K N -2.003 118.402 120.400 0.009 0.000 3.572 41 K HA -0.209 4.111 4.320 -0.000 0.000 0.306 41 K C -0.373 176.232 176.600 0.009 0.000 1.286 41 K CA 0.607 56.899 56.287 0.009 0.000 1.010 41 K CB -0.992 31.515 32.500 0.012 0.000 1.268 41 K HN 0.310 nan 8.250 nan 0.000 0.438 42 L N 2.090 123.319 121.223 0.011 0.000 2.331 42 L HA 0.204 4.544 4.340 -0.000 0.000 0.278 42 L C 0.687 177.565 176.870 0.013 0.000 1.106 42 L CA 0.694 55.542 54.840 0.013 0.000 0.824 42 L CB 0.944 43.013 42.059 0.017 0.000 1.142 42 L HN 0.219 nan 8.230 nan 0.000 0.443 43 T N 1.008 115.570 114.554 0.014 0.000 2.945 43 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 43 T C 0.072 174.783 174.700 0.018 0.000 1.025 43 T CA -0.586 61.522 62.100 0.012 0.000 1.039 43 T CB 1.219 70.092 68.868 0.008 0.000 1.068 43 T HN 0.597 nan 8.240 nan 0.000 0.497 44 Q N -0.603 119.204 119.800 0.012 0.000 2.457 44 Q HA -0.192 4.148 4.340 -0.000 0.000 0.283 44 Q C 0.264 176.279 176.000 0.024 0.000 1.234 44 Q CA 0.358 56.169 55.803 0.013 0.000 0.877 44 Q CB -2.064 26.683 28.738 0.016 0.000 1.250 44 Q HN 1.071 nan 8.270 nan 0.000 0.481 45 A N 1.029 123.862 122.820 0.022 0.000 2.462 45 A HA 0.347 4.667 4.320 -0.000 0.000 0.243 45 A C 0.174 177.762 177.584 0.006 0.000 1.076 45 A CA 0.294 52.352 52.037 0.034 0.000 0.773 45 A CB 0.697 19.710 19.000 0.023 0.000 1.010 45 A HN 0.366 nan 8.150 nan 0.000 0.493 46 Q N 0.914 120.730 119.800 0.027 0.000 2.304 46 Q HA 0.517 4.856 4.340 -0.000 0.000 0.270 46 Q C -1.245 174.692 176.000 -0.105 0.000 1.035 46 Q CA -0.386 55.356 55.803 -0.100 0.000 0.781 46 Q CB 1.760 30.397 28.738 -0.169 0.000 1.261 46 Q HN 0.690 nan 8.270 nan 0.000 0.444 47 T N 3.613 118.022 114.554 -0.241 0.000 2.823 47 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 47 T C -1.139 173.350 174.700 -0.353 0.000 0.998 47 T CA -0.254 61.749 62.100 -0.162 0.000 0.994 47 T CB 0.450 69.276 68.868 -0.069 0.000 0.960 47 T HN 0.360 nan 8.240 nan 0.000 0.448 48 F N 1.314 121.362 119.950 0.163 0.000 2.529 48 F HA 0.366 4.892 4.527 -0.000 0.000 0.320 48 F C 0.251 176.094 175.800 0.071 0.000 1.118 48 F CA -1.231 56.858 58.000 0.148 0.000 0.915 48 F CB 1.539 40.673 39.000 0.222 0.000 1.161 48 F HN 0.405 nan 8.300 nan 0.000 0.445 49 D N 2.016 122.547 120.400 0.219 0.000 2.302 49 D HA 0.042 4.682 4.640 -0.000 0.000 0.248 49 D C 0.937 177.327 176.300 0.151 0.000 1.094 49 D CA -0.046 54.008 54.000 0.090 0.000 0.897 49 D CB 0.873 41.712 40.800 0.065 0.000 1.200 49 D HN 0.413 nan 8.370 nan 0.000 0.429 50 Y N 1.137 121.459 120.300 0.037 0.000 2.181 50 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 50 Y C 2.577 178.464 175.900 -0.022 0.000 1.179 50 Y CA 1.118 59.210 58.100 -0.013 0.000 1.179 50 Y CB -1.111 37.492 38.460 0.239 0.000 0.973 50 Y HN 0.358 nan 8.280 nan 0.000 0.519 51 S N 0.036 115.841 115.700 0.174 0.000 2.507 51 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 51 S C 1.435 176.032 174.600 -0.004 0.000 0.988 51 S CA 1.036 59.285 58.200 0.082 0.000 0.944 51 S CB -0.533 62.714 63.200 0.079 0.000 0.762 51 S HN 0.769 nan 8.310 nan 0.000 0.526 52 E N 0.560 120.744 120.200 -0.027 0.000 2.472 52 E HA 0.227 4.577 4.350 -0.000 0.000 0.196 52 E C 0.058 176.400 176.600 -0.430 0.000 1.033 52 E CA -0.305 56.036 56.400 -0.098 0.000 0.886 52 E CB -0.077 29.661 29.700 0.062 0.000 0.944 52 E HN 0.563 nan 8.360 nan 0.000 0.492 53 I N 3.020 123.290 120.570 -0.500 0.000 2.315 53 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 53 I C -2.244 173.545 176.117 -0.547 0.000 1.006 53 I CA -2.748 58.022 61.300 -0.884 0.000 1.265 53 I CB 1.078 38.646 38.000 -0.721 0.000 1.387 53 I HN -0.167 nan 8.210 nan 0.000 0.475 54 P HA 0.016 nan 4.420 nan 0.000 0.264 54 P C -0.003 177.215 177.300 -0.138 0.000 1.183 54 P CA 0.444 63.331 63.100 -0.355 0.000 0.763 54 P CB 0.256 31.730 31.700 -0.378 0.000 0.807 55 N N -0.712 117.900 118.700 -0.148 0.000 2.900 55 N HA -0.210 4.530 4.740 -0.000 0.000 0.240 55 N C -0.167 175.087 175.510 -0.426 0.000 0.953 55 N CA 1.004 53.892 53.050 -0.270 0.000 0.950 55 N CB -1.823 36.439 38.487 -0.374 0.000 1.102 55 N HN 0.331 nan 8.380 nan 0.000 0.593 56 F N 1.594 121.347 119.950 -0.329 0.000 2.418 56 F HA 0.347 4.874 4.527 -0.000 0.000 0.341 56 F C -1.252 174.322 175.800 -0.375 0.000 1.120 56 F CA -1.248 56.570 58.000 -0.303 0.000 1.232 56 F CB 0.463 39.371 39.000 -0.154 0.000 1.175 56 F HN -0.131 nan 8.300 nan 0.000 0.569 57 P HA 0.262 nan 4.420 nan 0.000 0.282 57 P C -1.556 175.528 177.300 -0.360 0.000 1.287 57 P CA -0.549 62.069 63.100 -0.804 0.000 0.792 57 P CB 0.666 31.230 31.700 -1.893 0.000 1.163 58 E N -0.710 119.403 120.200 -0.145 0.000 2.212 58 E HA 0.429 4.778 4.350 -0.000 0.000 0.268 58 E C -1.031 175.916 176.600 0.579 0.000 0.902 58 E CA -0.485 56.122 56.400 0.346 0.000 0.779 58 E CB 1.017 30.863 29.700 0.243 0.000 1.172 58 E HN 0.103 nan 8.360 nan 0.000 0.409 59 S N 1.652 117.759 115.700 0.678 0.000 2.474 59 S HA 0.149 4.619 4.470 -0.000 0.000 0.276 59 S C 0.643 175.439 174.600 0.326 0.000 1.227 59 S CA 0.125 58.631 58.200 0.510 0.000 1.050 59 S CB 0.535 63.963 63.200 0.381 0.000 0.939 59 S HN 0.660 nan 8.310 nan 0.000 0.490 60 T N 0.096 114.817 114.554 0.278 0.000 3.010 60 T HA 0.217 4.567 4.350 -0.000 0.000 0.257 60 T C 0.367 175.148 174.700 0.135 0.000 1.020 60 T CA -0.122 62.084 62.100 0.176 0.000 0.938 60 T CB 0.004 68.948 68.868 0.127 0.000 1.049 60 T HN 0.277 nan 8.240 nan 0.000 0.522 61 V N 3.645 123.639 119.914 0.134 0.000 2.546 61 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 61 V C -2.278 173.951 176.094 0.224 0.000 1.050 61 V CA -2.045 60.315 62.300 0.101 0.000 0.981 61 V CB 0.979 32.781 31.823 -0.035 0.000 0.990 61 V HN 0.225 nan 8.190 nan 0.000 0.474 62 P HA 0.243 nan 4.420 nan 0.000 0.264 62 P C 0.857 178.417 177.300 0.434 0.000 1.193 62 P CA 1.359 64.624 63.100 0.276 0.000 0.763 62 P CB 0.568 32.427 31.700 0.265 0.000 0.810 63 G N 1.858 110.830 108.800 0.287 0.000 2.179 63 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.220 63 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.220 63 G C -0.013 174.923 174.900 0.061 0.000 0.990 63 G CA -0.465 44.748 45.100 0.187 0.000 0.646 63 G HN 0.678 nan 8.290 nan 0.000 0.517 64 H N 0.333 119.485 119.070 0.136 0.000 2.718 64 H HA 0.552 5.108 4.556 -0.000 0.000 0.295 64 H C 1.358 176.714 175.328 0.047 0.000 1.051 64 H CA 0.095 56.206 56.048 0.104 0.000 1.260 64 H CB 1.504 31.361 29.762 0.159 0.000 1.403 64 H HN 0.291 nan 8.280 nan 0.000 0.488 65 A N 3.019 125.868 122.820 0.048 0.000 1.892 65 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 65 A C 1.820 179.340 177.584 -0.105 0.000 1.188 65 A CA 1.568 53.593 52.037 -0.020 0.000 0.631 65 A CB -0.545 18.421 19.000 -0.058 0.000 0.822 65 A HN 0.994 nan 8.150 nan 0.000 0.447 66 G N -1.532 107.101 108.800 -0.278 0.000 2.255 66 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.239 66 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.239 66 G C -0.150 173.993 174.900 -1.261 0.000 1.083 66 G CA 0.100 44.737 45.100 -0.772 0.000 0.826 66 G HN 0.644 nan 8.290 nan 0.000 0.493 67 R N -0.970 118.970 120.500 -0.932 0.000 2.686 67 R HA 0.664 5.004 4.340 -0.000 0.000 0.286 67 R C -1.036 175.240 176.300 -0.040 0.000 0.969 67 R CA -1.098 54.751 56.100 -0.418 0.000 0.898 67 R CB 2.190 32.403 30.300 -0.146 0.000 1.183 67 R HN 0.234 nan 8.270 nan 0.000 0.456 68 L N 2.549 123.927 121.223 0.259 0.000 2.272 68 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 68 L C -1.028 176.021 176.870 0.298 0.000 1.032 68 L CA -0.508 54.557 54.840 0.376 0.000 0.810 68 L CB 1.796 44.107 42.059 0.421 0.000 1.205 68 L HN 0.342 nan 8.230 nan 0.000 0.422 69 V N 5.707 125.709 119.914 0.147 0.000 2.444 69 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 69 V C -0.481 175.653 176.094 0.066 0.000 1.022 69 V CA -0.532 61.851 62.300 0.139 0.000 0.850 69 V CB 1.209 33.069 31.823 0.062 0.000 0.992 69 V HN 0.465 nan 8.190 nan 0.000 0.426 70 F N 2.574 122.577 119.950 0.088 0.000 2.422 70 F HA 0.921 5.448 4.527 -0.000 0.000 0.333 70 F C 0.906 176.723 175.800 0.029 0.000 1.095 70 F CA -0.024 58.021 58.000 0.076 0.000 1.038 70 F CB 2.049 41.121 39.000 0.121 0.000 1.156 70 F HN 0.728 nan 8.300 nan 0.000 0.483 71 G N 1.907 110.819 108.800 0.186 0.000 2.342 71 G HA2 0.425 4.385 3.960 -0.000 0.000 0.297 71 G HA3 0.425 4.385 3.960 -0.000 0.000 0.297 71 G C -2.181 172.757 174.900 0.063 0.000 1.313 71 G CA -0.926 44.236 45.100 0.103 0.000 0.830 71 G HN 0.321 nan 8.290 nan 0.000 0.506 72 I N 1.574 122.168 120.570 0.039 0.000 2.354 72 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 72 I C 0.903 177.026 176.117 0.010 0.000 0.989 72 I CA -0.337 60.976 61.300 0.022 0.000 1.188 72 I CB 1.329 39.339 38.000 0.017 0.000 1.342 72 I HN 0.554 nan 8.210 nan 0.000 0.457 73 L N 5.018 126.241 121.223 -0.000 0.000 2.265 73 L HA 0.182 4.522 4.340 -0.000 0.000 0.195 73 L C 0.618 177.483 176.870 -0.008 0.000 1.083 73 L CA 0.829 55.666 54.840 -0.005 0.000 0.798 73 L CB 0.346 42.397 42.059 -0.013 0.000 0.989 73 L HN 0.675 nan 8.230 nan 0.000 0.472 74 N N -0.389 118.302 118.700 -0.014 0.000 2.687 74 N HA 0.239 4.979 4.740 -0.000 0.000 0.275 74 N C 0.120 175.620 175.510 -0.017 0.000 1.789 74 N CA 0.565 53.606 53.050 -0.016 0.000 0.806 74 N CB 0.759 39.232 38.487 -0.024 0.000 1.256 74 N HN 0.365 nan 8.380 nan 0.000 0.500 75 G N 1.170 109.964 108.800 -0.010 0.000 2.179 75 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 75 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 75 G C 0.105 174.999 174.900 -0.009 0.000 0.977 75 G CA 0.201 45.296 45.100 -0.008 0.000 0.641 75 G HN 0.550 nan 8.290 nan 0.000 0.533 76 R N 0.589 121.082 120.500 -0.012 0.000 2.437 76 R HA 0.728 5.068 4.340 -0.000 0.000 0.310 76 R C 0.355 176.651 176.300 -0.006 0.000 0.955 76 R CA 0.250 56.342 56.100 -0.014 0.000 0.851 76 R CB 1.153 31.436 30.300 -0.028 0.000 1.161 76 R HN 0.744 nan 8.270 nan 0.000 0.446 77 A N 3.427 126.250 122.820 0.004 0.000 2.454 77 A HA 0.429 4.749 4.320 -0.000 0.000 0.260 77 A C -0.010 177.574 177.584 0.000 0.000 1.106 77 A CA -0.079 51.971 52.037 0.022 0.000 0.780 77 A CB -0.649 18.377 19.000 0.042 0.000 1.044 77 A HN 0.969 nan 8.150 nan 0.000 0.498 78 C N 0.830 120.125 119.300 -0.008 0.000 3.291 78 C HA 0.849 5.309 4.460 -0.000 0.000 0.316 78 C C -0.598 174.306 174.990 -0.143 0.000 1.391 78 C CA -0.660 58.311 59.018 -0.078 0.000 1.394 78 C CB 0.954 28.640 27.740 -0.090 0.000 1.744 78 C HN 1.337 nan 8.230 nan 0.000 0.461 79 V N 2.349 122.080 119.914 -0.306 0.000 2.588 79 V HA 0.744 4.864 4.120 -0.000 0.000 0.304 79 V C -0.738 175.125 176.094 -0.385 0.000 1.042 79 V CA -0.466 61.530 62.300 -0.507 0.000 0.877 79 V CB 1.782 33.089 31.823 -0.860 0.000 0.996 79 V HN 0.990 nan 8.190 nan 0.000 0.425 80 M N 6.993 126.454 119.600 -0.231 0.000 2.393 80 M HA 0.554 5.034 4.480 -0.000 0.000 0.316 80 M C -0.757 175.567 176.300 0.039 0.000 1.087 80 M CA -0.481 54.761 55.300 -0.097 0.000 0.937 80 M CB 2.360 34.930 32.600 -0.050 0.000 1.668 80 M HN 0.467 nan 8.290 nan 0.000 0.438 81 M N 2.670 122.336 119.600 0.109 0.000 2.094 81 M HA 0.201 4.681 4.480 -0.000 0.000 0.348 81 M C -0.169 176.218 176.300 0.145 0.000 1.267 81 M CA -0.057 55.391 55.300 0.247 0.000 1.125 81 M CB 0.737 33.490 32.600 0.255 0.000 1.527 81 M HN 0.592 nan 8.290 nan 0.000 0.447 82 Q N 3.512 123.382 119.800 0.116 0.000 2.566 82 Q HA 0.469 4.808 4.340 -0.000 0.000 0.221 82 Q C -0.323 175.688 176.000 0.019 0.000 1.195 82 Q CA -0.154 55.662 55.803 0.021 0.000 0.967 82 Q CB 0.447 29.172 28.738 -0.020 0.000 1.337 82 Q HN 0.933 nan 8.270 nan 0.000 0.553 83 G N 2.517 111.358 108.800 0.069 0.000 2.592 83 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.685 83 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.685 83 G C -1.198 173.839 174.900 0.228 0.000 1.278 83 G CA -0.422 44.819 45.100 0.235 0.000 0.822 83 G HN 0.738 nan 8.290 nan 0.000 0.652 84 R N -0.640 120.023 120.500 0.271 0.000 3.003 84 R HA 0.932 5.272 4.340 -0.000 0.000 0.251 84 R C -1.302 174.537 176.300 -0.768 0.000 1.265 84 R CA -1.077 54.765 56.100 -0.431 0.000 1.026 84 R CB 0.925 31.076 30.300 -0.247 0.000 1.307 84 R HN 0.647 nan 8.270 nan 0.000 0.475 85 F N -0.374 119.392 119.950 -0.307 0.000 2.546 85 F HA 0.521 5.048 4.527 -0.000 0.000 0.320 85 F C -0.518 174.957 175.800 -0.542 0.000 1.076 85 F CA -0.784 57.025 58.000 -0.319 0.000 0.928 85 F CB 1.861 40.653 39.000 -0.347 0.000 1.189 85 F HN 0.511 nan 8.300 nan 0.000 0.465 86 H N 1.230 120.278 119.070 -0.036 0.000 2.747 86 H HA 0.365 4.921 4.556 -0.000 0.000 0.371 86 H C 0.839 175.975 175.328 -0.320 0.000 1.161 86 H CA -0.991 54.857 56.048 -0.332 0.000 1.167 86 H CB 1.905 31.036 29.762 -1.052 0.000 1.732 86 H HN 0.754 nan 8.280 nan 0.000 0.544 87 M N 1.520 121.048 119.600 -0.120 0.000 2.159 87 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 87 M C 1.069 177.247 176.300 -0.205 0.000 1.063 87 M CA 1.712 56.901 55.300 -0.185 0.000 1.110 87 M CB -0.106 32.376 32.600 -0.196 0.000 1.374 87 M HN 0.802 nan 8.290 nan 0.000 0.411 88 Y N -0.167 120.118 120.300 -0.025 0.000 2.497 88 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 88 Y C 1.556 177.374 175.900 -0.137 0.000 1.137 88 Y CA 1.085 59.128 58.100 -0.095 0.000 1.285 88 Y CB -1.439 36.956 38.460 -0.109 0.000 0.991 88 Y HN 0.391 nan 8.280 nan 0.000 0.556 89 E N 0.302 120.334 120.200 -0.280 0.000 2.274 89 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 89 E C 1.601 177.948 176.600 -0.422 0.000 0.996 89 E CA 0.824 57.075 56.400 -0.248 0.000 0.840 89 E CB -0.260 29.275 29.700 -0.275 0.000 0.772 89 E HN 0.766 nan 8.360 nan 0.000 0.491 90 G N -0.191 108.358 108.800 -0.419 0.000 2.205 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.180 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.180 90 G C -0.429 174.181 174.900 -0.483 0.000 1.004 90 G CA -0.476 44.369 45.100 -0.426 0.000 0.670 90 G HN 0.093 nan 8.290 nan 0.000 0.496 91 Y N 2.240 122.363 120.300 -0.295 0.000 2.304 91 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 91 Y C -1.436 174.168 175.900 -0.492 0.000 1.123 91 Y CA -2.432 55.424 58.100 -0.407 0.000 1.218 91 Y CB 0.821 39.048 38.460 -0.389 0.000 1.207 91 Y HN 0.000 nan 8.280 nan 0.000 0.495 92 P HA 0.077 nan 4.420 nan 0.000 0.276 92 P C 0.249 177.250 177.300 -0.499 0.000 1.244 92 P CA -0.251 62.507 63.100 -0.571 0.000 0.801 92 P CB 0.832 32.117 31.700 -0.692 0.000 1.006 93 F N 0.137 119.973 119.950 -0.189 0.000 2.250 93 F HA -0.123 4.403 4.527 -0.000 0.000 0.301 93 F C 2.291 178.061 175.800 -0.049 0.000 1.077 93 F CA 0.939 58.882 58.000 -0.095 0.000 1.348 93 F CB -1.232 37.761 39.000 -0.012 0.000 1.040 93 F HN 0.503 nan 8.300 nan 0.000 0.509 94 W N 0.255 121.660 121.300 0.176 0.000 2.525 94 W HA -0.011 4.648 4.660 -0.000 0.000 0.259 94 W C 1.408 178.044 176.519 0.195 0.000 1.253 94 W CA 0.589 58.034 57.345 0.167 0.000 1.262 94 W CB -0.971 28.574 29.460 0.143 0.000 1.122 94 W HN 0.094 nan 8.180 nan 0.000 0.607 95 K N 0.764 120.968 120.400 -0.326 0.000 2.168 95 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 95 K C 2.134 178.558 176.600 -0.292 0.000 1.049 95 K CA 0.715 56.795 56.287 -0.345 0.000 0.974 95 K CB -0.077 31.962 32.500 -0.768 0.000 0.792 95 K HN -0.079 nan 8.250 nan 0.000 0.463 96 V N 1.792 121.596 119.914 -0.184 0.000 2.469 96 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 96 V C 2.080 178.204 176.094 0.050 0.000 1.064 96 V CA 2.358 64.647 62.300 -0.019 0.000 1.066 96 V CB -0.672 31.224 31.823 0.121 0.000 0.667 96 V HN 0.516 nan 8.190 nan 0.000 0.461 97 T N -3.778 110.800 114.554 0.041 0.000 3.105 97 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 97 T C 1.408 176.071 174.700 -0.061 0.000 1.047 97 T CA -0.102 61.992 62.100 -0.011 0.000 0.944 97 T CB -0.317 68.542 68.868 -0.014 0.000 1.016 97 T HN 0.305 nan 8.240 nan 0.000 0.544 98 F N 3.821 123.643 119.950 -0.213 0.000 2.120 98 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 98 F C -1.139 174.368 175.800 -0.488 0.000 1.095 98 F CA 0.731 58.527 58.000 -0.340 0.000 1.249 98 F CB -1.031 37.589 39.000 -0.634 0.000 0.995 98 F HN 0.181 nan 8.300 nan 0.000 0.480 99 P HA -0.150 nan 4.420 nan 0.000 0.218 99 P C 2.047 178.726 177.300 -1.034 0.000 1.148 99 P CA 1.622 64.127 63.100 -0.992 0.000 0.822 99 P CB -0.094 31.166 31.700 -0.733 0.000 0.784 100 V N -0.087 119.494 119.914 -0.556 0.000 2.343 100 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 100 V C 2.431 178.321 176.094 -0.341 0.000 1.051 100 V CA 1.825 63.947 62.300 -0.297 0.000 1.036 100 V CB -0.988 30.739 31.823 -0.161 0.000 0.654 100 V HN 0.076 nan 8.190 nan 0.000 0.451 101 R N -0.640 119.536 120.500 -0.540 0.000 2.115 101 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 101 R C 2.215 178.256 176.300 -0.430 0.000 1.100 101 R CA 0.924 56.610 56.100 -0.689 0.000 0.980 101 R CB -0.350 29.100 30.300 -1.417 0.000 0.875 101 R HN 0.395 nan 8.270 nan 0.000 0.445 102 V N 0.561 120.160 119.914 -0.526 0.000 2.295 102 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 102 V C 1.903 177.951 176.094 -0.077 0.000 1.049 102 V CA 1.700 63.790 62.300 -0.350 0.000 1.024 102 V CB -0.502 31.005 31.823 -0.527 0.000 0.648 102 V HN 0.139 nan 8.190 nan 0.000 0.447 103 F N 0.846 120.744 119.950 -0.085 0.000 2.120 103 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 103 F C 2.561 178.353 175.800 -0.014 0.000 1.095 103 F CA 1.939 59.922 58.000 -0.029 0.000 1.249 103 F CB -1.055 37.914 39.000 -0.051 0.000 0.995 103 F HN 0.122 nan 8.300 nan 0.000 0.480 104 R N 0.828 121.417 120.500 0.150 0.000 2.096 104 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 104 R C 1.863 178.235 176.300 0.121 0.000 1.127 104 R CA 1.315 57.481 56.100 0.110 0.000 0.968 104 R CB -0.747 29.600 30.300 0.079 0.000 0.861 104 R HN 0.357 nan 8.270 nan 0.000 0.440 105 L N 0.296 121.586 121.223 0.111 0.000 2.465 105 L HA -0.005 4.334 4.340 -0.000 0.000 0.224 105 L C 1.589 178.528 176.870 0.115 0.000 1.145 105 L CA 0.492 55.394 54.840 0.103 0.000 0.834 105 L CB -0.104 41.993 42.059 0.063 0.000 0.944 105 L HN 0.266 nan 8.230 nan 0.000 0.451 106 L N -0.850 120.464 121.223 0.152 0.000 2.529 106 L HA 0.194 4.534 4.340 -0.000 0.000 0.223 106 L C 1.413 178.361 176.870 0.131 0.000 1.113 106 L CA 0.632 55.574 54.840 0.169 0.000 0.861 106 L CB -0.067 42.146 42.059 0.256 0.000 1.012 106 L HN 0.423 nan 8.230 nan 0.000 0.461 107 G N -0.078 108.788 108.800 0.110 0.000 2.148 107 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.203 107 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.203 107 G C 0.157 175.095 174.900 0.063 0.000 0.993 107 G CA -0.217 44.931 45.100 0.079 0.000 0.661 107 G HN 0.028 nan 8.290 nan 0.000 0.518 108 V N 0.578 120.534 119.914 0.070 0.000 2.715 108 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 108 V C 1.301 177.410 176.094 0.025 0.000 1.054 108 V CA 1.143 63.459 62.300 0.026 0.000 1.077 108 V CB 1.451 33.272 31.823 -0.004 0.000 0.972 108 V HN 0.494 nan 8.190 nan 0.000 0.484 109 E N 1.200 121.402 120.200 0.004 0.000 2.421 109 E HA 0.138 4.488 4.350 -0.000 0.000 0.209 109 E C 0.003 176.603 176.600 -0.000 0.000 0.871 109 E CA 0.211 56.615 56.400 0.007 0.000 1.064 109 E CB 0.895 30.598 29.700 0.005 0.000 1.075 109 E HN 0.698 nan 8.360 nan 0.000 0.513 110 T N 1.493 116.038 114.554 -0.015 0.000 2.841 110 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 110 T C -1.263 173.424 174.700 -0.023 0.000 1.000 110 T CA -0.570 61.524 62.100 -0.009 0.000 0.977 110 T CB 1.953 70.812 68.868 -0.014 0.000 0.979 110 T HN -0.094 nan 8.240 nan 0.000 0.446 111 L N 4.097 125.322 121.223 0.004 0.000 2.341 111 L HA 0.770 5.110 4.340 -0.000 0.000 0.278 111 L C -1.208 175.686 176.870 0.040 0.000 1.005 111 L CA -0.592 54.245 54.840 -0.004 0.000 0.818 111 L CB 1.566 43.630 42.059 0.009 0.000 1.259 111 L HN 0.451 nan 8.230 nan 0.000 0.418 112 V N 5.749 125.677 119.914 0.022 0.000 2.384 112 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 112 V C -0.303 175.761 176.094 -0.051 0.000 1.020 112 V CA -0.623 61.721 62.300 0.073 0.000 0.850 112 V CB 1.749 33.651 31.823 0.131 0.000 0.987 112 V HN 0.640 nan 8.190 nan 0.000 0.436 113 V N 2.131 121.970 119.914 -0.125 0.000 2.630 113 V HA 0.897 5.017 4.120 -0.000 0.000 0.305 113 V C -0.181 175.664 176.094 -0.415 0.000 1.046 113 V CA -0.200 61.979 62.300 -0.202 0.000 0.934 113 V CB 1.768 33.503 31.823 -0.147 0.000 1.003 113 V HN 0.769 nan 8.190 nan 0.000 0.451 114 T N 3.990 118.307 114.554 -0.395 0.000 2.900 114 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 114 T C -1.013 173.520 174.700 -0.279 0.000 1.142 114 T CA -0.526 61.236 62.100 -0.564 0.000 1.007 114 T CB 1.506 70.043 68.868 -0.552 0.000 1.156 114 T HN 1.258 nan 8.240 nan 0.000 0.490 115 N N 0.317 118.895 118.700 -0.203 0.000 3.116 115 N HA 0.621 5.361 4.740 -0.000 0.000 0.244 115 N C -1.705 173.847 175.510 0.070 0.000 1.485 115 N CA -1.060 51.978 53.050 -0.021 0.000 0.884 115 N CB 1.520 39.999 38.487 -0.013 0.000 1.415 115 N HN 0.668 nan 8.380 nan 0.000 0.524 116 A N -0.123 122.789 122.820 0.153 0.000 2.317 116 A HA 0.902 5.222 4.320 -0.000 0.000 0.327 116 A C -0.668 177.056 177.584 0.233 0.000 1.178 116 A CA -0.219 51.923 52.037 0.174 0.000 0.817 116 A CB 1.114 20.217 19.000 0.171 0.000 1.189 116 A HN 1.020 nan 8.150 nan 0.000 0.489 117 A N 1.034 123.988 122.820 0.222 0.000 2.594 117 A HA 0.847 5.167 4.320 -0.000 0.000 0.291 117 A C 0.064 177.758 177.584 0.183 0.000 1.105 117 A CA -0.119 52.069 52.037 0.251 0.000 0.694 117 A CB 1.027 20.237 19.000 0.350 0.000 1.291 117 A HN 1.894 nan 8.150 nan 0.000 0.410 118 G N -0.382 108.510 108.800 0.153 0.000 2.395 118 G HA2 0.530 4.490 3.960 -0.000 0.000 0.283 118 G HA3 0.530 4.490 3.960 -0.000 0.000 0.283 118 G C 0.273 175.244 174.900 0.119 0.000 1.178 118 G CA 0.175 45.340 45.100 0.108 0.000 0.837 118 G HN 1.292 nan 8.290 nan 0.000 0.518 119 G N 0.557 109.435 108.800 0.129 0.000 2.333 119 G HA2 0.415 4.375 3.960 -0.000 0.000 0.290 119 G HA3 0.415 4.375 3.960 -0.000 0.000 0.290 119 G C 0.461 175.384 174.900 0.038 0.000 1.150 119 G CA -0.410 44.798 45.100 0.179 0.000 0.895 119 G HN 0.377 nan 8.290 nan 0.000 0.444 120 L N 2.153 123.348 121.223 -0.047 0.000 2.316 120 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 120 L C 1.430 178.176 176.870 -0.206 0.000 1.070 120 L CA 0.174 54.952 54.840 -0.103 0.000 0.820 120 L CB -0.762 41.240 42.059 -0.094 0.000 0.992 120 L HN 0.488 nan 8.230 nan 0.000 0.466 121 N N 2.436 120.873 118.700 -0.437 0.000 2.438 121 N HA -0.015 4.725 4.740 -0.000 0.000 0.267 121 N C -1.662 173.604 175.510 -0.407 0.000 1.222 121 N CA -0.902 51.789 53.050 -0.598 0.000 0.930 121 N CB 1.350 39.042 38.487 -1.324 0.000 1.083 121 N HN 0.073 nan 8.380 nan 0.000 0.476 122 P HA -0.111 nan 4.420 nan 0.000 0.223 122 P C 0.236 177.515 177.300 -0.035 0.000 1.144 122 P CA 0.992 64.037 63.100 -0.091 0.000 0.783 122 P CB 0.421 32.082 31.700 -0.066 0.000 0.771 123 N N -0.993 117.678 118.700 -0.050 0.000 2.467 123 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 123 N C 0.350 176.025 175.510 0.276 0.000 1.106 123 N CA 0.404 53.505 53.050 0.084 0.000 0.892 123 N CB -0.153 38.389 38.487 0.091 0.000 0.969 123 N HN 0.130 nan 8.380 nan 0.000 0.454 124 F N 1.809 121.754 119.950 -0.007 0.000 2.389 124 F HA 0.288 4.814 4.527 -0.000 0.000 0.337 124 F C 1.056 176.852 175.800 -0.006 0.000 1.112 124 F CA -0.684 57.310 58.000 -0.009 0.000 1.192 124 F CB 0.598 39.593 39.000 -0.008 0.000 1.185 124 F HN -0.228 nan 8.300 nan 0.000 0.552 125 E N 1.101 121.385 120.200 0.141 0.000 2.256 125 E HA 0.358 4.708 4.350 -0.000 0.000 0.267 125 E C -0.867 175.758 176.600 0.042 0.000 0.892 125 E CA -0.882 55.563 56.400 0.074 0.000 0.775 125 E CB 2.593 32.320 29.700 0.044 0.000 1.207 125 E HN 0.200 nan 8.360 nan 0.000 0.420 126 V N 1.288 121.224 119.914 0.038 0.000 2.720 126 V HA 0.207 4.326 4.120 -0.000 0.000 0.307 126 V C 1.560 177.660 176.094 0.010 0.000 1.071 126 V CA 1.477 63.792 62.300 0.025 0.000 1.199 126 V CB 0.069 31.902 31.823 0.018 0.000 0.900 126 V HN 1.033 nan 8.190 nan 0.000 0.494 127 G N 2.730 111.533 108.800 0.005 0.000 2.217 127 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.246 127 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.246 127 G C 0.021 174.904 174.900 -0.029 0.000 0.990 127 G CA 0.141 45.241 45.100 0.000 0.000 0.627 127 G HN 0.705 nan 8.290 nan 0.000 0.522 128 D N 0.278 120.633 120.400 -0.074 0.000 2.378 128 D HA 0.476 5.116 4.640 -0.000 0.000 0.238 128 D C 0.817 176.980 176.300 -0.229 0.000 1.180 128 D CA 0.321 54.214 54.000 -0.178 0.000 0.895 128 D CB 0.690 41.311 40.800 -0.298 0.000 1.192 128 D HN 0.329 nan 8.370 nan 0.000 0.438 129 I N 1.748 122.098 120.570 -0.366 0.000 2.406 129 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 129 I C -0.109 175.719 176.117 -0.482 0.000 0.999 129 I CA -0.483 60.578 61.300 -0.398 0.000 1.124 129 I CB 1.527 39.171 38.000 -0.593 0.000 1.289 129 I HN 0.082 nan 8.210 nan 0.000 0.441 130 M N 6.990 126.403 119.600 -0.311 0.000 2.181 130 M HA 0.422 4.902 4.480 -0.000 0.000 0.323 130 M C -1.515 174.705 176.300 -0.134 0.000 1.004 130 M CA -0.946 54.178 55.300 -0.293 0.000 0.941 130 M CB 1.428 33.873 32.600 -0.258 0.000 1.579 130 M HN 0.337 nan 8.290 nan 0.000 0.427 131 L N 5.706 126.829 121.223 -0.166 0.000 2.416 131 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 131 L C -0.323 176.460 176.870 -0.145 0.000 1.161 131 L CA 0.486 55.250 54.840 -0.127 0.000 0.845 131 L CB 0.748 42.738 42.059 -0.116 0.000 1.119 131 L HN 0.616 nan 8.230 nan 0.000 0.464 132 I N 4.607 125.019 120.570 -0.263 0.000 2.308 132 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 132 I C 1.366 177.173 176.117 -0.518 0.000 1.078 132 I CA -0.047 61.002 61.300 -0.417 0.000 1.292 132 I CB 0.401 38.010 38.000 -0.652 0.000 1.423 132 I HN 0.666 nan 8.210 nan 0.000 0.493 133 R N 3.444 123.774 120.500 -0.283 0.000 2.210 133 R HA 0.058 4.398 4.340 -0.000 0.000 0.203 133 R C -0.152 176.066 176.300 -0.136 0.000 1.010 133 R CA 0.778 56.802 56.100 -0.127 0.000 1.008 133 R CB 0.411 30.706 30.300 -0.008 0.000 0.923 133 R HN 0.699 nan 8.270 nan 0.000 0.469 134 D N -1.239 118.994 120.400 -0.278 0.000 2.755 134 D HA 0.113 4.753 4.640 -0.000 0.000 0.277 134 D C -1.642 174.626 176.300 -0.054 0.000 1.261 134 D CA -0.491 53.449 54.000 -0.099 0.000 0.759 134 D CB 1.004 41.805 40.800 0.001 0.000 1.279 134 D HN 0.297 nan 8.370 nan 0.000 0.420 135 H N -0.719 118.445 119.070 0.156 0.000 2.949 135 H HA 0.724 5.280 4.556 -0.000 0.000 0.356 135 H C -0.849 174.535 175.328 0.093 0.000 1.212 135 H CA -1.032 55.105 56.048 0.149 0.000 1.136 135 H CB 1.490 31.401 29.762 0.249 0.000 1.869 135 H HN 0.262 nan 8.280 nan 0.000 0.556 136 I N 1.593 122.335 120.570 0.287 0.000 2.418 136 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 136 I C -0.273 175.806 176.117 -0.064 0.000 1.008 136 I CA -0.435 60.922 61.300 0.096 0.000 1.104 136 I CB 1.812 39.820 38.000 0.014 0.000 1.264 136 I HN 0.608 nan 8.210 nan 0.000 0.438 137 N N 6.738 125.314 118.700 -0.208 0.000 2.801 137 N HA 0.295 5.035 4.740 -0.000 0.000 0.235 137 N C 0.912 176.068 175.510 -0.591 0.000 1.069 137 N CA -0.327 52.529 53.050 -0.325 0.000 0.946 137 N CB 0.754 39.103 38.487 -0.231 0.000 1.212 137 N HN 0.661 nan 8.380 nan 0.000 0.509 138 L N 3.369 124.328 121.223 -0.440 0.000 2.046 138 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 138 L C -0.718 176.060 176.870 -0.155 0.000 1.077 138 L CA 1.236 55.839 54.840 -0.395 0.000 0.747 138 L CB -1.290 40.685 42.059 -0.140 0.000 0.896 138 L HN 0.454 nan 8.230 nan 0.000 0.432 139 P HA -0.121 nan 4.420 nan 0.000 0.218 139 P C 1.542 178.912 177.300 0.116 0.000 1.149 139 P CA 1.549 64.713 63.100 0.107 0.000 0.817 139 P CB -0.151 31.703 31.700 0.256 0.000 0.785 140 G N -1.331 107.475 108.800 0.011 0.000 2.443 140 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 140 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 140 G C 1.137 176.169 174.900 0.221 0.000 1.131 140 G CA 0.195 45.337 45.100 0.070 0.000 0.775 140 G HN 0.109 nan 8.290 nan 0.000 0.547 141 F N 2.128 122.121 119.950 0.071 0.000 2.202 141 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 141 F C 2.927 178.765 175.800 0.062 0.000 1.082 141 F CA 0.991 59.029 58.000 0.063 0.000 1.313 141 F CB -0.674 38.358 39.000 0.055 0.000 1.024 141 F HN 0.303 nan 8.300 nan 0.000 0.495 142 S N -1.258 114.597 115.700 0.258 0.000 2.556 142 S HA 0.403 4.873 4.470 -0.000 0.000 0.216 142 S C 1.653 176.338 174.600 0.143 0.000 0.970 142 S CA 0.502 58.804 58.200 0.169 0.000 0.912 142 S CB 0.180 63.463 63.200 0.139 0.000 0.790 142 S HN 0.551 nan 8.310 nan 0.000 0.504 143 G N 0.524 109.420 108.800 0.160 0.000 2.201 143 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.212 143 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.212 143 G C -0.125 174.873 174.900 0.164 0.000 0.994 143 G CA -0.267 44.918 45.100 0.142 0.000 0.644 143 G HN 0.469 nan 8.290 nan 0.000 0.508 144 Q N 0.823 120.746 119.800 0.206 0.000 2.348 144 Q HA 0.440 4.780 4.340 -0.000 0.000 0.251 144 Q C -0.191 176.058 176.000 0.416 0.000 1.113 144 Q CA 0.335 56.332 55.803 0.323 0.000 0.902 144 Q CB 0.638 29.589 28.738 0.355 0.000 1.333 144 Q HN 0.611 nan 8.270 nan 0.000 0.457 145 N N 2.508 121.421 118.700 0.356 0.000 2.324 145 N HA 0.284 5.024 4.740 -0.000 0.000 0.285 145 N C -2.091 173.540 175.510 0.202 0.000 1.076 145 N CA -1.297 51.846 53.050 0.154 0.000 0.864 145 N CB 1.914 40.449 38.487 0.080 0.000 1.632 145 N HN 0.046 nan 8.380 nan 0.000 0.478 146 P HA -0.081 nan 4.420 nan 0.000 0.225 146 P C 0.565 177.913 177.300 0.081 0.000 1.148 146 P CA 1.002 64.192 63.100 0.151 0.000 0.779 146 P CB 0.354 32.074 31.700 0.034 0.000 0.780 147 L N -1.285 119.930 121.223 -0.012 0.000 2.592 147 L HA 0.182 4.522 4.340 -0.000 0.000 0.227 147 L C 1.619 178.476 176.870 -0.023 0.000 1.127 147 L CA -0.375 54.410 54.840 -0.092 0.000 0.884 147 L CB -0.375 41.567 42.059 -0.195 0.000 1.065 147 L HN -0.115 nan 8.230 nan 0.000 0.457 148 R N 1.377 121.908 120.500 0.052 0.000 2.489 148 R HA 0.376 4.716 4.340 -0.000 0.000 0.287 148 R C 0.330 176.654 176.300 0.040 0.000 1.053 148 R CA 0.998 57.135 56.100 0.061 0.000 1.036 148 R CB 0.320 30.686 30.300 0.109 0.000 0.966 148 R HN 0.246 nan 8.270 nan 0.000 0.432 149 G N 4.239 113.047 108.800 0.015 0.000 2.373 149 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.634 149 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.634 149 G C -2.680 172.209 174.900 -0.018 0.000 1.267 149 G CA -0.803 44.294 45.100 -0.004 0.000 1.008 149 G HN 0.595 nan 8.290 nan 0.000 0.497 150 P HA 0.255 nan 4.420 nan 0.000 0.268 150 P C -0.298 176.999 177.300 -0.005 0.000 1.204 150 P CA -0.084 63.006 63.100 -0.017 0.000 0.768 150 P CB 0.670 32.362 31.700 -0.012 0.000 0.842 151 N N 1.880 120.571 118.700 -0.014 0.000 2.514 151 N HA 0.072 4.812 4.740 -0.000 0.000 0.277 151 N C -0.341 175.210 175.510 0.069 0.000 1.126 151 N CA -0.221 52.841 53.050 0.020 0.000 0.978 151 N CB 0.478 38.957 38.487 -0.013 0.000 1.106 151 N HN 0.277 nan 8.380 nan 0.000 0.461 152 E N 2.386 122.681 120.200 0.160 0.000 1.993 152 E HA 0.105 4.455 4.350 -0.000 0.000 0.271 152 E C 0.243 176.902 176.600 0.097 0.000 1.008 152 E CA -0.168 56.323 56.400 0.152 0.000 0.814 152 E CB 0.264 30.152 29.700 0.313 0.000 1.098 152 E HN 0.460 nan 8.360 nan 0.000 0.407 153 E N 3.527 123.722 120.200 -0.010 0.000 2.171 153 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 153 E C 1.139 177.662 176.600 -0.127 0.000 0.997 153 E CA 0.902 57.268 56.400 -0.057 0.000 0.810 153 E CB 0.100 29.753 29.700 -0.077 0.000 0.738 153 E HN 0.500 nan 8.360 nan 0.000 0.467 154 R N -1.026 119.328 120.500 -0.243 0.000 2.237 154 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 154 R C 1.833 177.926 176.300 -0.344 0.000 1.080 154 R CA 0.746 56.611 56.100 -0.392 0.000 0.995 154 R CB -0.046 29.789 30.300 -0.775 0.000 0.875 154 R HN 0.116 nan 8.270 nan 0.000 0.462 155 F N -1.242 118.686 119.950 -0.036 0.000 2.343 155 F HA 0.314 4.841 4.527 -0.000 0.000 0.286 155 F C 1.450 177.069 175.800 -0.301 0.000 1.057 155 F CA 0.800 58.755 58.000 -0.075 0.000 1.365 155 F CB -0.023 38.999 39.000 0.037 0.000 1.114 155 F HN 0.008 nan 8.300 nan 0.000 0.545 156 G N -0.878 107.745 108.800 -0.295 0.000 2.561 156 G HA2 0.460 4.420 3.960 -0.000 0.000 0.310 156 G HA3 0.460 4.420 3.960 -0.000 0.000 0.310 156 G C -1.543 173.177 174.900 -0.301 0.000 1.292 156 G CA -0.158 44.584 45.100 -0.598 0.000 0.811 156 G HN 0.143 nan 8.290 nan 0.000 0.482 157 V N -1.393 118.408 119.914 -0.188 0.000 3.083 157 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 157 V C 1.801 177.946 176.094 0.085 0.000 1.077 157 V CA -0.131 62.166 62.300 -0.006 0.000 1.073 157 V CB 1.501 33.335 31.823 0.019 0.000 1.081 157 V HN 0.799 nan 8.190 nan 0.000 0.474 158 R N 1.993 122.463 120.500 -0.050 0.000 2.091 158 R HA 0.033 4.373 4.340 -0.000 0.000 0.238 158 R C 0.347 176.374 176.300 -0.456 0.000 1.136 158 R CA 1.622 57.529 56.100 -0.321 0.000 0.959 158 R CB -0.830 29.122 30.300 -0.580 0.000 0.856 158 R HN 0.763 nan 8.270 nan 0.000 0.437 159 F N 2.573 122.579 119.950 0.092 0.000 2.453 159 F HA 0.409 4.936 4.527 -0.000 0.000 0.358 159 F C -1.889 173.961 175.800 0.082 0.000 1.129 159 F CA -2.525 55.522 58.000 0.079 0.000 1.200 159 F CB 1.056 40.090 39.000 0.056 0.000 1.431 159 F HN -0.018 nan 8.300 nan 0.000 0.503 160 P HA 0.397 nan 4.420 nan 0.000 0.278 160 P C -0.561 176.825 177.300 0.143 0.000 1.238 160 P CA -0.255 62.950 63.100 0.175 0.000 0.794 160 P CB 1.626 33.446 31.700 0.201 0.000 0.955 161 A N 3.223 126.104 122.820 0.100 0.000 2.316 161 A HA 0.473 4.793 4.320 -0.000 0.000 0.284 161 A C 0.843 178.459 177.584 0.053 0.000 1.115 161 A CA -0.378 51.704 52.037 0.075 0.000 0.812 161 A CB 0.249 19.282 19.000 0.054 0.000 1.064 161 A HN 0.513 nan 8.150 nan 0.000 0.489 162 M N 1.749 121.376 119.600 0.045 0.000 2.306 162 M HA 0.028 4.508 4.480 -0.000 0.000 0.292 162 M C 1.816 178.103 176.300 -0.022 0.000 1.018 162 M CA 0.804 56.111 55.300 0.012 0.000 1.007 162 M CB -0.587 32.041 32.600 0.046 0.000 1.510 162 M HN 0.937 nan 8.290 nan 0.000 0.537 163 S N 1.035 116.739 115.700 0.006 0.000 2.442 163 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 163 S C 0.818 175.425 174.600 0.012 0.000 1.007 163 S CA 1.405 59.611 58.200 0.010 0.000 0.965 163 S CB -0.479 62.735 63.200 0.024 0.000 0.773 163 S HN 0.518 nan 8.310 nan 0.000 0.504 164 D N 0.287 120.688 120.400 0.001 0.000 2.670 164 D HA 0.525 5.165 4.640 -0.000 0.000 0.255 164 D C 1.184 177.465 176.300 -0.032 0.000 1.286 164 D CA 0.183 54.189 54.000 0.011 0.000 0.830 164 D CB 0.136 40.946 40.800 0.017 0.000 1.065 164 D HN 0.319 nan 8.370 nan 0.000 0.486 165 A N 0.079 122.834 122.820 -0.108 0.000 1.883 165 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 165 A C 0.376 177.701 177.584 -0.431 0.000 1.186 165 A CA 0.809 52.657 52.037 -0.315 0.000 0.624 165 A CB -0.808 17.878 19.000 -0.522 0.000 0.822 165 A HN 0.342 nan 8.150 nan 0.000 0.444 166 Y N 0.853 121.157 120.300 0.007 0.000 2.594 166 Y HA 0.364 4.914 4.550 -0.000 0.000 0.342 166 Y C 0.064 176.008 175.900 0.072 0.000 1.010 166 Y CA -1.478 56.642 58.100 0.034 0.000 1.270 166 Y CB -0.198 38.266 38.460 0.007 0.000 1.125 166 Y HN 0.282 nan 8.280 nan 0.000 0.513 167 D N 2.788 123.283 120.400 0.159 0.000 2.772 167 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 167 D C 1.538 177.948 176.300 0.183 0.000 1.114 167 D CA 0.604 54.693 54.000 0.147 0.000 0.832 167 D CB 0.755 41.636 40.800 0.136 0.000 1.154 167 D HN 0.596 nan 8.370 nan 0.000 0.514 168 R N 3.211 123.791 120.500 0.134 0.000 2.073 168 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 168 R C 0.839 177.213 176.300 0.123 0.000 1.134 168 R CA 1.516 57.694 56.100 0.130 0.000 0.952 168 R CB -0.004 30.352 30.300 0.094 0.000 0.850 168 R HN 0.564 nan 8.270 nan 0.000 0.433 169 D N 0.572 121.027 120.400 0.091 0.000 2.117 169 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 169 D C 2.006 178.340 176.300 0.057 0.000 0.987 169 D CA 1.488 55.527 54.000 0.066 0.000 0.829 169 D CB -0.211 40.612 40.800 0.038 0.000 0.961 169 D HN 0.351 nan 8.370 nan 0.000 0.460 170 M N 0.050 119.686 119.600 0.061 0.000 2.229 170 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 170 M C 2.268 178.598 176.300 0.049 0.000 1.063 170 M CA 1.084 56.364 55.300 -0.035 0.000 1.114 170 M CB -0.010 32.555 32.600 -0.059 0.000 1.387 170 M HN -0.109 nan 8.290 nan 0.000 0.420 171 R N -0.074 120.580 120.500 0.257 0.000 2.075 171 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 171 R C 2.219 178.666 176.300 0.245 0.000 1.126 171 R CA 1.470 57.767 56.100 0.328 0.000 0.963 171 R CB -0.225 30.250 30.300 0.293 0.000 0.858 171 R HN 0.477 nan 8.270 nan 0.000 0.435 172 Q N 0.327 120.245 119.800 0.197 0.000 2.061 172 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 172 Q C 1.992 178.086 176.000 0.158 0.000 0.984 172 Q CA 1.600 57.516 55.803 0.188 0.000 0.846 172 Q CB -0.063 28.745 28.738 0.116 0.000 0.902 172 Q HN 0.220 nan 8.270 nan 0.000 0.421 173 K N 0.329 120.774 120.400 0.074 0.000 2.103 173 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 173 K C 2.039 178.662 176.600 0.038 0.000 1.048 173 K CA 1.161 57.462 56.287 0.024 0.000 0.930 173 K CB -0.167 32.295 32.500 -0.063 0.000 0.716 173 K HN 0.188 nan 8.250 nan 0.000 0.444 174 A N 0.811 123.649 122.820 0.030 0.000 1.933 174 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 174 A C 1.802 179.518 177.584 0.221 0.000 1.175 174 A CA 1.364 53.473 52.037 0.119 0.000 0.628 174 A CB -0.590 18.555 19.000 0.241 0.000 0.814 174 A HN 0.277 nan 8.150 nan 0.000 0.444 175 H N -0.264 118.923 119.070 0.196 0.000 2.389 175 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 175 H C 2.502 177.948 175.328 0.196 0.000 1.081 175 H CA 1.596 57.746 56.048 0.170 0.000 1.345 175 H CB -0.133 29.689 29.762 0.101 0.000 1.393 175 H HN 0.478 nan 8.280 nan 0.000 0.520 176 S N -0.253 115.606 115.700 0.266 0.000 2.368 176 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 176 S C 2.253 176.963 174.600 0.183 0.000 1.029 176 S CA 1.473 59.782 58.200 0.183 0.000 0.988 176 S CB -0.208 63.061 63.200 0.114 0.000 0.838 176 S HN 0.459 nan 8.310 nan 0.000 0.462 177 T N 1.321 115.992 114.554 0.196 0.000 2.720 177 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 177 T C 1.336 176.199 174.700 0.272 0.000 1.037 177 T CA 1.011 63.226 62.100 0.192 0.000 1.144 177 T CB -0.314 68.653 68.868 0.166 0.000 0.864 177 T HN 0.581 nan 8.240 nan 0.000 0.444 178 W N 2.313 123.712 121.300 0.165 0.000 2.363 178 W HA -0.116 4.544 4.660 -0.000 0.000 0.296 178 W C 1.755 178.295 176.519 0.036 0.000 1.212 178 W CA 1.155 58.542 57.345 0.070 0.000 1.260 178 W CB -0.156 29.295 29.460 -0.016 0.000 1.131 178 W HN 0.290 nan 8.180 nan 0.000 0.530 179 K N 0.111 120.641 120.400 0.217 0.000 2.148 179 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 179 K C 1.981 178.574 176.600 -0.012 0.000 1.050 179 K CA 1.437 57.778 56.287 0.090 0.000 0.942 179 K CB -0.411 32.167 32.500 0.130 0.000 0.724 179 K HN 0.270 nan 8.250 nan 0.000 0.446 180 Q N 0.052 119.856 119.800 0.006 0.000 2.369 180 Q HA 0.002 4.342 4.340 -0.000 0.000 0.206 180 Q C 1.630 177.581 176.000 -0.082 0.000 0.963 180 Q CA 0.819 56.608 55.803 -0.023 0.000 0.894 180 Q CB 0.020 28.760 28.738 0.004 0.000 0.965 180 Q HN 0.357 nan 8.270 nan 0.000 0.475 181 M N -0.883 118.617 119.600 -0.166 0.000 2.595 181 M HA 0.097 4.577 4.480 -0.000 0.000 0.248 181 M C 0.944 177.075 176.300 -0.280 0.000 1.119 181 M CA 0.527 55.676 55.300 -0.253 0.000 1.079 181 M CB 0.413 32.765 32.600 -0.413 0.000 1.472 181 M HN 0.343 nan 8.290 nan 0.000 0.501 182 G N 1.302 109.959 108.800 -0.238 0.000 2.258 182 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.274 182 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.274 182 G C -0.187 174.572 174.900 -0.234 0.000 1.021 182 G CA -0.033 44.956 45.100 -0.184 0.000 0.798 182 G HN 0.422 nan 8.290 nan 0.000 0.507 183 E N -0.408 119.541 120.200 -0.419 0.000 2.415 183 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 183 E C 1.320 177.846 176.600 -0.123 0.000 1.038 183 E CA -0.357 55.810 56.400 -0.387 0.000 0.921 183 E CB 0.651 29.863 29.700 -0.813 0.000 0.950 183 E HN 0.339 nan 8.360 nan 0.000 0.438 184 Q N 1.716 121.484 119.800 -0.054 0.000 2.083 184 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 184 Q C 0.497 176.543 176.000 0.077 0.000 0.969 184 Q CA 0.981 56.789 55.803 0.009 0.000 0.838 184 Q CB 0.184 28.921 28.738 -0.001 0.000 0.900 184 Q HN 0.241 nan 8.270 nan 0.000 0.436 185 R N 1.437 122.014 120.500 0.128 0.000 2.490 185 R HA 0.095 4.435 4.340 -0.000 0.000 0.278 185 R C -0.441 176.052 176.300 0.323 0.000 1.069 185 R CA 0.151 56.355 56.100 0.174 0.000 1.080 185 R CB 0.559 30.954 30.300 0.158 0.000 1.030 185 R HN 0.052 nan 8.270 nan 0.000 0.491 186 E N 2.571 122.876 120.200 0.175 0.000 2.318 186 E HA 0.150 4.500 4.350 -0.000 0.000 0.265 186 E C -0.456 176.013 176.600 -0.219 0.000 1.069 186 E CA -0.790 55.692 56.400 0.136 0.000 0.893 186 E CB 1.034 30.775 29.700 0.067 0.000 1.076 186 E HN 0.345 nan 8.360 nan 0.000 0.414 187 L N 2.998 123.875 121.223 -0.576 0.000 2.369 187 L HA 0.027 4.366 4.340 -0.000 0.000 0.279 187 L C 0.126 176.743 176.870 -0.422 0.000 1.108 187 L CA -0.215 54.040 54.840 -0.976 0.000 0.852 187 L CB 0.433 41.812 42.059 -1.134 0.000 1.169 187 L HN 0.430 nan 8.230 nan 0.000 0.452 188 Q N 4.103 123.625 119.800 -0.464 0.000 2.396 188 Q HA 0.304 4.644 4.340 -0.000 0.000 0.221 188 Q C -0.628 175.255 176.000 -0.196 0.000 1.025 188 Q CA -0.056 55.564 55.803 -0.304 0.000 0.946 188 Q CB 1.519 29.874 28.738 -0.639 0.000 1.224 188 Q HN 0.600 nan 8.270 nan 0.000 0.539 189 E N -1.242 118.948 120.200 -0.017 0.000 2.347 189 E HA 0.604 4.954 4.350 -0.000 0.000 0.285 189 E C -1.316 175.359 176.600 0.126 0.000 0.925 189 E CA -0.382 56.039 56.400 0.035 0.000 0.779 189 E CB 1.332 31.095 29.700 0.105 0.000 1.233 189 E HN 0.698 nan 8.360 nan 0.000 0.414 190 G N 1.249 110.106 108.800 0.095 0.000 2.489 190 G HA2 0.349 4.309 3.960 -0.000 0.000 0.305 190 G HA3 0.349 4.309 3.960 -0.000 0.000 0.305 190 G C -1.222 173.714 174.900 0.059 0.000 1.311 190 G CA -0.602 44.572 45.100 0.123 0.000 0.813 190 G HN 0.347 nan 8.290 nan 0.000 0.480 191 T N 0.666 115.260 114.554 0.067 0.000 2.767 191 T HA 0.458 4.808 4.350 -0.000 0.000 0.288 191 T C -1.000 173.770 174.700 0.116 0.000 0.963 191 T CA 0.120 62.256 62.100 0.060 0.000 1.019 191 T CB 1.002 69.898 68.868 0.047 0.000 0.923 191 T HN 0.445 nan 8.240 nan 0.000 0.468 192 Y N 3.681 123.979 120.300 -0.003 0.000 2.323 192 Y HA 0.594 5.143 4.550 -0.000 0.000 0.331 192 Y C -0.442 175.488 175.900 0.049 0.000 1.092 192 Y CA -0.753 57.361 58.100 0.024 0.000 1.150 192 Y CB 0.951 39.407 38.460 -0.006 0.000 1.200 192 Y HN 0.446 nan 8.280 nan 0.000 0.472 193 V N 8.579 128.205 119.914 -0.480 0.000 2.555 193 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 193 V C -1.004 174.791 176.094 -0.499 0.000 1.038 193 V CA -0.887 61.226 62.300 -0.312 0.000 0.887 193 V CB 1.567 33.283 31.823 -0.177 0.000 0.991 193 V HN 0.958 nan 8.190 nan 0.000 0.434 194 M N 7.300 126.771 119.600 -0.214 0.000 2.268 194 M HA 0.631 5.111 4.480 -0.000 0.000 0.344 194 M C -1.676 174.593 176.300 -0.053 0.000 1.106 194 M CA -0.621 54.619 55.300 -0.099 0.000 1.010 194 M CB 1.418 34.054 32.600 0.060 0.000 1.649 194 M HN 0.715 nan 8.290 nan 0.000 0.443 195 L N 3.032 124.252 121.223 -0.004 0.000 2.257 195 L HA 0.812 5.152 4.340 -0.000 0.000 0.257 195 L C 0.774 177.695 176.870 0.085 0.000 1.033 195 L CA -0.584 54.272 54.840 0.026 0.000 0.835 195 L CB -0.140 41.923 42.059 0.006 0.000 1.398 195 L HN 0.699 nan 8.230 nan 0.000 0.429 196 G N -0.982 107.868 108.800 0.083 0.000 2.402 196 G HA2 0.372 4.332 3.960 -0.000 0.000 0.216 196 G HA3 0.372 4.332 3.960 -0.000 0.000 0.216 196 G C 0.764 175.746 174.900 0.138 0.000 1.162 196 G CA 0.767 45.932 45.100 0.109 0.000 0.777 196 G HN 1.425 nan 8.290 nan 0.000 0.539 197 G N 0.037 108.862 108.800 0.042 0.000 2.741 197 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.222 197 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.222 197 G C -0.961 173.887 174.900 -0.086 0.000 1.364 197 G CA 0.164 45.217 45.100 -0.077 0.000 0.866 197 G HN 0.390 nan 8.290 nan 0.000 0.555 198 P HA 0.079 nan 4.420 nan 0.000 0.251 198 P C 0.678 177.638 177.300 -0.567 0.000 1.223 198 P CA 0.709 63.434 63.100 -0.625 0.000 0.796 198 P CB -0.283 30.995 31.700 -0.703 0.000 1.068 199 N N 0.064 118.560 118.700 -0.339 0.000 2.399 199 N HA 0.085 4.825 4.740 -0.000 0.000 0.250 199 N C -0.534 174.802 175.510 -0.290 0.000 1.272 199 N CA -0.330 52.552 53.050 -0.279 0.000 0.928 199 N CB -0.043 38.375 38.487 -0.115 0.000 1.158 199 N HN -0.228 nan 8.380 nan 0.000 0.463 200 F N -0.222 119.688 119.950 -0.066 0.000 2.377 200 F HA 0.285 4.812 4.527 -0.000 0.000 0.328 200 F C 0.812 176.594 175.800 -0.029 0.000 1.094 200 F CA -0.677 57.298 58.000 -0.042 0.000 1.093 200 F CB 0.673 39.656 39.000 -0.028 0.000 1.214 200 F HN 0.469 nan 8.300 nan 0.000 0.518 201 E N -0.191 120.132 120.200 0.204 0.000 2.422 201 E HA 0.226 4.576 4.350 -0.000 0.000 0.260 201 E C 0.210 176.853 176.600 0.072 0.000 1.108 201 E CA -0.210 56.249 56.400 0.098 0.000 0.943 201 E CB 0.070 29.814 29.700 0.074 0.000 0.961 201 E HN 0.591 nan 8.360 nan 0.000 0.443 202 T N -2.376 112.204 114.554 0.043 0.000 2.862 202 T HA 0.228 4.578 4.350 -0.000 0.000 0.276 202 T C 1.135 175.846 174.700 0.018 0.000 0.974 202 T CA -0.804 61.313 62.100 0.028 0.000 0.966 202 T CB 0.732 69.612 68.868 0.020 0.000 1.072 202 T HN 0.111 nan 8.240 nan 0.000 0.538 203 V N 1.169 121.089 119.914 0.010 0.000 2.358 203 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 203 V C 3.095 179.191 176.094 0.004 0.000 1.047 203 V CA 2.219 64.521 62.300 0.003 0.000 1.035 203 V CB -1.529 30.294 31.823 -0.001 0.000 0.658 203 V HN 1.063 nan 8.190 nan 0.000 0.452 204 A N -0.426 122.397 122.820 0.006 0.000 1.972 204 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 204 A C 2.135 179.724 177.584 0.008 0.000 1.169 204 A CA 1.837 53.878 52.037 0.006 0.000 0.635 204 A CB -0.395 18.610 19.000 0.007 0.000 0.810 204 A HN 0.652 nan 8.150 nan 0.000 0.446 205 E N -0.833 119.374 120.200 0.012 0.000 2.072 205 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 205 E C 2.049 178.654 176.600 0.008 0.000 0.985 205 E CA 1.234 57.642 56.400 0.014 0.000 0.801 205 E CB -0.353 29.358 29.700 0.019 0.000 0.750 205 E HN 0.685 nan 8.360 nan 0.000 0.452 206 C N 0.793 120.097 119.300 0.006 0.000 2.429 206 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 206 C C 2.552 177.536 174.990 -0.010 0.000 1.262 206 C CA 0.446 59.463 59.018 -0.003 0.000 1.733 206 C CB -0.882 26.855 27.740 -0.004 0.000 2.010 206 C HN 0.378 nan 8.230 nan 0.000 0.483 207 R N 0.491 120.987 120.500 -0.007 0.000 2.083 207 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 207 R C 2.283 178.579 176.300 -0.007 0.000 1.137 207 R CA 1.346 57.441 56.100 -0.010 0.000 0.951 207 R CB -0.663 29.633 30.300 -0.006 0.000 0.851 207 R HN 0.560 nan 8.270 nan 0.000 0.434 208 L N 1.167 122.390 121.223 0.001 0.000 2.012 208 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 208 L C 2.138 179.012 176.870 0.007 0.000 1.073 208 L CA 1.480 56.324 54.840 0.008 0.000 0.748 208 L CB -0.197 41.871 42.059 0.015 0.000 0.891 208 L HN 0.219 nan 8.230 nan 0.000 0.431 209 L N -0.423 120.800 121.223 0.000 0.000 2.046 209 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 209 L C 2.821 179.681 176.870 -0.017 0.000 1.077 209 L CA 1.132 55.968 54.840 -0.007 0.000 0.747 209 L CB -0.582 41.464 42.059 -0.021 0.000 0.896 209 L HN 0.295 nan 8.230 nan 0.000 0.432 210 R N 0.912 121.396 120.500 -0.026 0.000 2.073 210 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 210 R C 1.931 178.215 176.300 -0.027 0.000 1.134 210 R CA 1.582 57.658 56.100 -0.040 0.000 0.952 210 R CB -0.626 29.645 30.300 -0.048 0.000 0.850 210 R HN 0.327 nan 8.270 nan 0.000 0.433 211 N N 0.094 118.785 118.700 -0.014 0.000 2.443 211 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 211 N C 0.864 176.377 175.510 0.005 0.000 1.037 211 N CA 0.766 53.812 53.050 -0.006 0.000 0.896 211 N CB -0.006 38.480 38.487 -0.002 0.000 0.959 211 N HN 0.167 nan 8.380 nan 0.000 0.442 212 L N -0.217 121.014 121.223 0.013 0.000 2.599 212 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 212 L C 1.415 178.302 176.870 0.029 0.000 1.141 212 L CA 0.489 55.349 54.840 0.033 0.000 0.877 212 L CB -0.557 41.534 42.059 0.053 0.000 1.009 212 L HN 0.278 nan 8.230 nan 0.000 0.447 213 G N -1.568 107.235 108.800 0.006 0.000 2.144 213 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 213 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 213 G C 0.440 175.335 174.900 -0.009 0.000 0.988 213 G CA -0.030 45.070 45.100 0.000 0.000 0.659 213 G HN 0.620 nan 8.290 nan 0.000 0.522 214 A N -0.091 122.717 122.820 -0.020 0.000 2.354 214 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 214 A C 0.905 178.451 177.584 -0.063 0.000 1.109 214 A CA 0.425 52.444 52.037 -0.031 0.000 0.800 214 A CB 0.525 19.498 19.000 -0.045 0.000 1.045 214 A HN 0.147 nan 8.150 nan 0.000 0.489 215 D N 0.302 120.677 120.400 -0.042 0.000 2.423 215 D HA 0.355 4.995 4.640 -0.000 0.000 0.212 215 D C 0.387 176.694 176.300 0.012 0.000 1.060 215 D CA 1.300 55.240 54.000 -0.100 0.000 0.872 215 D CB 0.696 41.481 40.800 -0.025 0.000 1.012 215 D HN 0.687 nan 8.370 nan 0.000 0.503 216 A N 0.721 123.576 122.820 0.060 0.000 2.574 216 A HA 0.566 4.885 4.320 -0.000 0.000 0.297 216 A C -0.952 176.559 177.584 -0.122 0.000 1.062 216 A CA -0.704 51.388 52.037 0.091 0.000 0.686 216 A CB 1.764 20.929 19.000 0.275 0.000 1.285 216 A HN -0.049 nan 8.150 nan 0.000 0.403 217 V N -0.570 119.276 119.914 -0.113 0.000 2.680 217 V HA 1.043 5.163 4.120 -0.000 0.000 0.309 217 V C 0.148 176.150 176.094 -0.154 0.000 1.052 217 V CA 0.276 62.423 62.300 -0.254 0.000 0.908 217 V CB 1.156 32.921 31.823 -0.096 0.000 1.001 217 V HN 1.983 nan 8.190 nan 0.000 0.431 218 G N 2.626 111.263 108.800 -0.272 0.000 2.749 218 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 218 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 218 G C -0.831 174.173 174.900 0.173 0.000 1.352 218 G CA -0.816 44.370 45.100 0.143 0.000 0.789 218 G HN 0.717 nan 8.290 nan 0.000 0.509 219 M N 1.216 121.004 119.600 0.313 0.000 2.705 219 M HA 0.342 4.822 4.480 -0.000 0.000 0.387 219 M C 0.337 176.866 176.300 0.382 0.000 1.204 219 M CA -0.283 55.208 55.300 0.319 0.000 0.905 219 M CB 0.943 33.761 32.600 0.364 0.000 1.394 219 M HN 0.617 nan 8.290 nan 0.000 0.515 220 S N -2.844 113.074 115.700 0.363 0.000 3.070 220 S HA 0.647 5.117 4.470 -0.000 0.000 0.320 220 S C 0.559 175.228 174.600 0.116 0.000 1.215 220 S CA 0.237 58.570 58.200 0.222 0.000 0.956 220 S CB 1.574 64.886 63.200 0.187 0.000 1.337 220 S HN 0.214 nan 8.310 nan 0.000 0.639 221 T N 0.133 114.673 114.554 -0.023 0.000 12.481 221 T HA -0.273 4.077 4.350 -0.000 0.000 0.418 221 T C 1.381 176.007 174.700 -0.122 0.000 1.450 221 T CA 1.781 63.809 62.100 -0.119 0.000 2.393 221 T CB -2.212 66.477 68.868 -0.299 0.000 2.837 221 T HN 0.998 nan 8.240 nan 0.000 0.792 222 V N 2.930 122.770 119.914 -0.123 0.000 2.282 222 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 222 V C -0.181 175.732 176.094 -0.302 0.000 1.057 222 V CA 2.756 64.885 62.300 -0.284 0.000 1.032 222 V CB -1.603 29.989 31.823 -0.385 0.000 0.645 222 V HN 0.451 nan 8.190 nan 0.000 0.447 223 P HA -0.148 nan 4.420 nan 0.000 0.215 223 P C 1.554 178.728 177.300 -0.210 0.000 1.153 223 P CA 1.415 64.276 63.100 -0.398 0.000 0.853 223 P CB -0.004 31.430 31.700 -0.443 0.000 0.788 224 E N -0.638 119.476 120.200 -0.144 0.000 2.077 224 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 224 E C 2.015 178.559 176.600 -0.092 0.000 0.989 224 E CA 1.075 57.415 56.400 -0.101 0.000 0.800 224 E CB -0.843 28.809 29.700 -0.079 0.000 0.746 224 E HN -0.001 nan 8.360 nan 0.000 0.452 225 V N 1.299 121.158 119.914 -0.092 0.000 2.295 225 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 225 V C 2.208 178.257 176.094 -0.074 0.000 1.049 225 V CA 1.568 63.817 62.300 -0.085 0.000 1.024 225 V CB -0.430 31.365 31.823 -0.046 0.000 0.648 225 V HN 0.279 nan 8.190 nan 0.000 0.447 226 I N -0.247 120.280 120.570 -0.071 0.000 2.099 226 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 226 I C 2.411 178.502 176.117 -0.043 0.000 1.066 226 I CA 1.649 62.920 61.300 -0.048 0.000 1.324 226 I CB -0.520 37.423 38.000 -0.095 0.000 1.037 226 I HN 0.149 nan 8.210 nan 0.000 0.401 227 V N 1.086 120.950 119.914 -0.084 0.000 2.392 227 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 227 V C 2.662 178.726 176.094 -0.050 0.000 1.059 227 V CA 1.972 64.221 62.300 -0.086 0.000 1.051 227 V CB -1.094 30.648 31.823 -0.136 0.000 0.658 227 V HN 0.520 nan 8.190 nan 0.000 0.455 228 A N -0.111 122.675 122.820 -0.057 0.000 1.877 228 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 228 A C 2.364 179.935 177.584 -0.021 0.000 1.186 228 A CA 1.422 53.433 52.037 -0.043 0.000 0.620 228 A CB -0.438 18.535 19.000 -0.045 0.000 0.822 228 A HN 0.386 nan 8.150 nan 0.000 0.443 229 R N -0.731 119.756 120.500 -0.023 0.000 2.096 229 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 229 R C 2.130 178.453 176.300 0.038 0.000 1.127 229 R CA 1.489 57.583 56.100 -0.010 0.000 0.968 229 R CB -1.219 29.063 30.300 -0.030 0.000 0.861 229 R HN 0.853 nan 8.270 nan 0.000 0.440 230 H N 0.576 119.624 119.070 -0.037 0.000 2.352 230 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 230 H C 1.272 176.604 175.328 0.006 0.000 1.097 230 H CA 1.919 57.958 56.048 -0.016 0.000 1.311 230 H CB 0.193 29.938 29.762 -0.030 0.000 1.377 230 H HN 0.329 nan 8.280 nan 0.000 0.504 231 C N -0.437 118.864 119.300 0.001 0.000 2.614 231 C HA 0.574 5.034 4.460 -0.000 0.000 0.299 231 C C 1.635 176.625 174.990 0.000 0.000 1.293 231 C CA 0.223 59.237 59.018 -0.007 0.000 1.713 231 C CB -0.724 27.044 27.740 0.047 0.000 1.890 231 C HN 0.750 nan 8.230 nan 0.000 0.602 232 G N 0.922 109.710 108.800 -0.019 0.000 2.141 232 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 232 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 232 G C -0.185 174.715 174.900 -0.001 0.000 0.982 232 G CA 0.259 45.353 45.100 -0.010 0.000 0.662 232 G HN 0.666 nan 8.290 nan 0.000 0.527 233 L N 0.036 121.258 121.223 -0.001 0.000 2.395 233 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 233 L C 1.188 178.054 176.870 -0.006 0.000 1.133 233 L CA -0.918 53.923 54.840 0.002 0.000 0.812 233 L CB 0.803 42.865 42.059 0.005 0.000 1.125 233 L HN 0.250 nan 8.230 nan 0.000 0.452 234 R N 1.300 121.802 120.500 0.004 0.000 2.490 234 R HA 0.530 4.870 4.340 -0.000 0.000 0.280 234 R C -1.281 175.032 176.300 0.021 0.000 1.077 234 R CA -0.307 55.799 56.100 0.011 0.000 1.065 234 R CB 0.974 31.287 30.300 0.020 0.000 1.003 234 R HN 0.433 nan 8.270 nan 0.000 0.470 235 V N 5.151 125.080 119.914 0.024 0.000 2.656 235 V HA 0.497 4.616 4.120 -0.000 0.000 0.307 235 V C -1.198 175.003 176.094 0.179 0.000 1.051 235 V CA -0.671 61.653 62.300 0.039 0.000 0.893 235 V CB 1.606 33.366 31.823 -0.105 0.000 0.999 235 V HN 0.698 nan 8.190 nan 0.000 0.426 236 F N 2.763 122.749 119.950 0.060 0.000 2.569 236 F HA 0.913 5.440 4.527 -0.000 0.000 0.312 236 F C 0.090 175.966 175.800 0.127 0.000 1.109 236 F CA -0.221 57.855 58.000 0.127 0.000 0.919 236 F CB 2.169 41.216 39.000 0.079 0.000 1.211 236 F HN 0.671 nan 8.300 nan 0.000 0.446 237 G N 3.938 112.284 108.800 -0.756 0.000 2.692 237 G HA2 0.667 4.627 3.960 -0.000 0.000 0.291 237 G HA3 0.667 4.627 3.960 -0.000 0.000 0.291 237 G C -2.245 172.319 174.900 -0.559 0.000 1.423 237 G CA -0.681 44.064 45.100 -0.592 0.000 0.843 237 G HN 0.933 nan 8.290 nan 0.000 0.486 238 F N -1.084 118.644 119.950 -0.369 0.000 2.654 238 F HA 0.847 5.374 4.527 -0.000 0.000 0.308 238 F C -0.567 175.140 175.800 -0.155 0.000 1.108 238 F CA -1.429 56.418 58.000 -0.256 0.000 0.957 238 F CB 1.419 40.325 39.000 -0.157 0.000 1.309 238 F HN 0.435 nan 8.300 nan 0.000 0.446 239 S N 2.628 118.399 115.700 0.119 0.000 2.509 239 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 239 S C -1.073 173.639 174.600 0.186 0.000 1.118 239 S CA -0.775 57.489 58.200 0.106 0.000 1.074 239 S CB 1.636 64.918 63.200 0.136 0.000 1.038 239 S HN 0.810 nan 8.310 nan 0.000 0.498 240 L N 4.223 125.551 121.223 0.174 0.000 2.257 240 L HA 0.424 4.764 4.340 -0.000 0.000 0.290 240 L C -0.945 175.979 176.870 0.091 0.000 1.044 240 L CA -0.711 54.208 54.840 0.132 0.000 0.810 240 L CB 0.364 42.513 42.059 0.150 0.000 1.193 240 L HN 0.570 nan 8.230 nan 0.000 0.425 241 I N 5.307 125.898 120.570 0.035 0.000 2.483 241 I HA -0.029 4.141 4.170 -0.000 0.000 0.291 241 I C 1.647 177.798 176.117 0.057 0.000 1.112 241 I CA 0.349 61.682 61.300 0.055 0.000 1.350 241 I CB 0.716 38.721 38.000 0.009 0.000 1.419 241 I HN 0.621 nan 8.210 nan 0.000 0.523 242 T N 2.336 116.935 114.554 0.076 0.000 3.081 242 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 242 T C 0.441 175.159 174.700 0.031 0.000 1.113 242 T CA -0.065 62.067 62.100 0.053 0.000 1.082 242 T CB -0.220 68.688 68.868 0.067 0.000 0.939 242 T HN 0.706 nan 8.240 nan 0.000 0.506 243 N N -0.747 117.976 118.700 0.039 0.000 3.452 243 N HA 0.206 4.946 4.740 -0.000 0.000 0.231 243 N C -2.080 173.447 175.510 0.029 0.000 1.264 243 N CA -1.060 51.999 53.050 0.013 0.000 0.928 243 N CB 0.947 39.413 38.487 -0.036 0.000 1.547 243 N HN -0.027 nan 8.380 nan 0.000 0.509 244 K N 1.144 121.556 120.400 0.020 0.000 2.297 244 K HA 0.376 4.696 4.320 -0.000 0.000 0.286 244 K C -0.472 176.125 176.600 -0.005 0.000 1.053 244 K CA -0.806 55.496 56.287 0.025 0.000 0.940 244 K CB 1.213 33.727 32.500 0.023 0.000 1.019 244 K HN 0.369 nan 8.250 nan 0.000 0.475 245 V N 4.495 124.406 119.914 -0.005 0.000 2.686 245 V HA 0.039 4.159 4.120 -0.000 0.000 0.295 245 V C 0.687 176.766 176.094 -0.024 0.000 1.055 245 V CA -0.645 61.642 62.300 -0.023 0.000 1.050 245 V CB 0.597 32.412 31.823 -0.012 0.000 0.984 245 V HN 0.579 nan 8.190 nan 0.000 0.482 246 I N 5.865 126.416 120.570 -0.030 0.000 2.517 246 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 246 I C 0.783 176.889 176.117 -0.018 0.000 1.106 246 I CA 0.606 61.891 61.300 -0.025 0.000 1.402 246 I CB 0.689 38.672 38.000 -0.028 0.000 1.399 246 I HN 0.652 nan 8.210 nan 0.000 0.535 247 M N 4.118 123.708 119.600 -0.017 0.000 2.313 247 M HA 0.129 4.608 4.480 -0.000 0.000 0.273 247 M C -0.116 176.176 176.300 -0.012 0.000 1.049 247 M CA -0.034 55.257 55.300 -0.015 0.000 1.004 247 M CB -0.291 32.297 32.600 -0.019 0.000 1.461 247 M HN 0.588 nan 8.290 nan 0.000 0.514 248 D N -0.526 119.867 120.400 -0.011 0.000 2.433 248 D HA 0.423 5.063 4.640 -0.000 0.000 0.236 248 D C -0.357 175.939 176.300 -0.008 0.000 1.026 248 D CA -0.451 53.544 54.000 -0.009 0.000 0.884 248 D CB 1.422 42.216 40.800 -0.009 0.000 1.384 248 D HN -0.239 nan 8.370 nan 0.000 0.477 254 K N -1.241 119.121 120.400 -0.064 0.000 2.580 254 K HA 0.672 4.992 4.320 -0.000 0.000 0.258 254 K C -0.408 176.095 176.600 -0.162 0.000 0.936 254 K CA -0.408 55.826 56.287 -0.089 0.000 0.852 254 K CB 1.640 34.114 32.500 -0.043 0.000 1.329 254 K HN 1.569 nan 8.250 nan 0.000 0.430 255 A N 2.766 125.397 122.820 -0.315 0.000 2.531 255 A HA 0.241 4.561 4.320 -0.000 0.000 0.236 255 A C -0.395 176.870 177.584 -0.532 0.000 1.062 255 A CA 0.399 52.040 52.037 -0.659 0.000 0.760 255 A CB -0.587 17.581 19.000 -1.387 0.000 0.995 255 A HN 0.937 nan 8.150 nan 0.000 0.501 256 N N -0.670 117.829 118.700 -0.335 0.000 2.371 256 N HA 0.281 5.020 4.740 -0.000 0.000 0.280 256 N C -0.213 175.424 175.510 0.211 0.000 1.084 256 N CA -0.636 52.472 53.050 0.097 0.000 0.892 256 N CB 0.753 39.276 38.487 0.060 0.000 1.653 256 N HN 0.533 nan 8.380 nan 0.000 0.480 257 H N 0.863 120.105 119.070 0.286 0.000 2.390 257 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 257 H C 0.642 176.043 175.328 0.121 0.000 1.106 257 H CA 2.463 58.644 56.048 0.221 0.000 1.297 257 H CB 0.340 30.192 29.762 0.151 0.000 1.375 257 H HN 0.775 nan 8.280 nan 0.000 0.509 258 E N 0.297 120.531 120.200 0.056 0.000 2.085 258 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 258 E C 2.236 178.805 176.600 -0.052 0.000 0.994 258 E CA 1.445 57.830 56.400 -0.026 0.000 0.801 258 E CB -0.267 29.448 29.700 0.025 0.000 0.743 258 E HN 0.789 nan 8.360 nan 0.000 0.453 259 E N 1.155 121.340 120.200 -0.024 0.000 2.106 259 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 259 E C 2.131 178.708 176.600 -0.038 0.000 0.984 259 E CA 1.603 57.984 56.400 -0.032 0.000 0.806 259 E CB -0.005 29.671 29.700 -0.040 0.000 0.750 259 E HN 0.294 nan 8.360 nan 0.000 0.458 260 V N -0.191 119.700 119.914 -0.040 0.000 2.427 260 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 260 V C 2.330 178.387 176.094 -0.062 0.000 1.051 260 V CA 1.269 63.559 62.300 -0.017 0.000 1.048 260 V CB -0.563 31.305 31.823 0.074 0.000 0.666 260 V HN 0.250 nan 8.190 nan 0.000 0.456 261 L N 0.096 121.222 121.223 -0.162 0.000 2.093 261 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 261 L C 2.814 179.648 176.870 -0.061 0.000 1.085 261 L CA 2.022 56.779 54.840 -0.137 0.000 0.755 261 L CB -0.675 41.264 42.059 -0.200 0.000 0.904 261 L HN 0.438 nan 8.230 nan 0.000 0.435 262 E N 0.902 121.071 120.200 -0.051 0.000 2.058 262 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 262 E C 2.127 178.720 176.600 -0.012 0.000 0.997 262 E CA 1.689 58.074 56.400 -0.025 0.000 0.801 262 E CB -0.152 29.536 29.700 -0.021 0.000 0.746 262 E HN 0.353 nan 8.360 nan 0.000 0.450 263 A N 0.041 122.855 122.820 -0.009 0.000 1.972 263 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 263 A C 2.425 180.019 177.584 0.016 0.000 1.169 263 A CA 1.772 53.813 52.037 0.006 0.000 0.635 263 A CB -1.199 17.808 19.000 0.012 0.000 0.810 263 A HN 0.411 nan 8.150 nan 0.000 0.446 264 G N -0.284 108.524 108.800 0.013 0.000 2.402 264 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 264 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 264 G C 1.656 176.570 174.900 0.023 0.000 1.162 264 G CA 0.955 46.071 45.100 0.026 0.000 0.777 264 G HN 0.578 nan 8.290 nan 0.000 0.539 265 K N -0.251 120.155 120.400 0.010 0.000 2.057 265 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 265 K C 2.589 179.197 176.600 0.013 0.000 1.049 265 K CA 1.286 57.579 56.287 0.010 0.000 0.931 265 K CB -0.138 32.364 32.500 0.002 0.000 0.714 265 K HN 0.158 nan 8.250 nan 0.000 0.440 266 Q N 0.276 120.083 119.800 0.012 0.000 2.170 266 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 266 Q C 1.579 177.589 176.000 0.017 0.000 0.976 266 Q CA 1.590 57.400 55.803 0.011 0.000 0.858 266 Q CB 0.005 28.748 28.738 0.008 0.000 0.907 266 Q HN 0.364 nan 8.270 nan 0.000 0.433 267 A N -0.934 121.902 122.820 0.027 0.000 2.275 267 A HA 0.392 4.711 4.320 -0.000 0.000 0.212 267 A C 1.936 179.549 177.584 0.048 0.000 1.201 267 A CA 0.730 52.789 52.037 0.037 0.000 0.843 267 A CB -0.367 18.661 19.000 0.048 0.000 0.873 267 A HN 0.340 nan 8.150 nan 0.000 0.492 268 A N 0.998 123.843 122.820 0.042 0.000 1.884 268 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 268 A C 2.190 179.802 177.584 0.047 0.000 1.197 268 A CA 2.149 54.214 52.037 0.047 0.000 0.637 268 A CB -0.541 18.478 19.000 0.032 0.000 0.827 268 A HN 0.657 nan 8.150 nan 0.000 0.450 269 Q N 0.205 120.023 119.800 0.029 0.000 2.124 269 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 269 Q C 1.888 177.903 176.000 0.025 0.000 0.977 269 Q CA 2.209 58.024 55.803 0.020 0.000 0.850 269 Q CB -0.650 28.090 28.738 0.003 0.000 0.901 269 Q HN 0.747 nan 8.270 nan 0.000 0.429 270 K N 0.096 120.511 120.400 0.026 0.000 2.025 270 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 270 K C 2.235 178.893 176.600 0.097 0.000 1.049 270 K CA 0.922 57.224 56.287 0.024 0.000 0.933 270 K CB 0.044 32.553 32.500 0.015 0.000 0.714 270 K HN 0.152 nan 8.250 nan 0.000 0.438 271 L N 1.498 122.795 121.223 0.124 0.000 2.093 271 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 271 L C 2.145 179.140 176.870 0.209 0.000 1.085 271 L CA 1.595 56.558 54.840 0.205 0.000 0.755 271 L CB -0.435 41.756 42.059 0.220 0.000 0.904 271 L HN 0.199 nan 8.230 nan 0.000 0.435 272 E N -0.481 119.800 120.200 0.134 0.000 2.051 272 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 272 E C 2.242 178.897 176.600 0.091 0.000 0.991 272 E CA 1.563 58.023 56.400 0.101 0.000 0.799 272 E CB -0.109 29.629 29.700 0.063 0.000 0.748 272 E HN 0.663 nan 8.360 nan 0.000 0.449 273 Q N -0.173 119.679 119.800 0.086 0.000 2.079 273 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 273 Q C 2.071 178.146 176.000 0.124 0.000 0.974 273 Q CA 1.218 57.062 55.803 0.068 0.000 0.840 273 Q CB -0.502 28.253 28.738 0.029 0.000 0.898 273 Q HN 0.237 nan 8.270 nan 0.000 0.430 274 F N 2.214 122.163 119.950 -0.001 0.000 2.095 274 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 274 F C 1.972 177.793 175.800 0.034 0.000 1.104 274 F CA 1.148 59.160 58.000 0.021 0.000 1.232 274 F CB -0.350 38.675 39.000 0.042 0.000 0.987 274 F HN -0.095 nan 8.300 nan 0.000 0.475 275 V N -0.740 119.170 119.914 -0.007 0.000 2.453 275 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 275 V C 2.456 178.499 176.094 -0.084 0.000 1.048 275 V CA 1.775 64.023 62.300 -0.086 0.000 1.049 275 V CB -0.904 30.976 31.823 0.095 0.000 0.672 275 V HN 0.322 nan 8.190 nan 0.000 0.457 276 S N 0.298 115.981 115.700 -0.028 0.000 2.343 276 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 276 S C 1.964 176.530 174.600 -0.056 0.000 1.033 276 S CA 1.308 59.491 58.200 -0.028 0.000 1.014 276 S CB -0.377 62.821 63.200 -0.003 0.000 0.915 276 S HN 0.307 nan 8.310 nan 0.000 0.435 277 L N 1.031 122.222 121.223 -0.054 0.000 2.012 277 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 277 L C 2.350 179.151 176.870 -0.115 0.000 1.073 277 L CA 1.452 56.256 54.840 -0.059 0.000 0.748 277 L CB -1.533 40.516 42.059 -0.017 0.000 0.891 277 L HN 0.290 nan 8.230 nan 0.000 0.431 278 L N -0.766 120.327 121.223 -0.216 0.000 2.081 278 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 278 L C 2.541 179.283 176.870 -0.213 0.000 1.080 278 L CA 1.626 56.286 54.840 -0.300 0.000 0.754 278 L CB -0.522 41.231 42.059 -0.511 0.000 0.893 278 L HN 0.211 nan 8.230 nan 0.000 0.433 279 M N -1.285 118.224 119.600 -0.153 0.000 2.202 279 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 279 M C 2.073 178.319 176.300 -0.089 0.000 1.063 279 M CA 1.636 56.871 55.300 -0.108 0.000 1.097 279 M CB -1.443 31.113 32.600 -0.072 0.000 1.382 279 M HN 0.392 nan 8.290 nan 0.000 0.413 280 A N -1.274 121.498 122.820 -0.080 0.000 2.235 280 A HA 0.097 4.417 4.320 -0.000 0.000 0.208 280 A C 1.881 179.425 177.584 -0.066 0.000 1.172 280 A CA 0.786 52.787 52.037 -0.060 0.000 0.786 280 A CB -0.361 18.612 19.000 -0.045 0.000 0.804 280 A HN 0.430 nan 8.150 nan 0.000 0.479 281 S N -0.618 115.025 115.700 -0.094 0.000 2.559 281 S HA 0.284 4.754 4.470 -0.000 0.000 0.226 281 S C 0.037 174.577 174.600 -0.100 0.000 1.000 281 S CA -0.369 57.775 58.200 -0.093 0.000 0.948 281 S CB -0.093 63.041 63.200 -0.111 0.000 0.870 281 S HN 0.374 nan 8.310 nan 0.000 0.497 282 I N 4.516 125.026 120.570 -0.101 0.000 2.416 282 I HA 0.254 4.423 4.170 -0.000 0.000 0.288 282 I C -1.497 174.587 176.117 -0.055 0.000 1.051 282 I CA -1.959 59.288 61.300 -0.088 0.000 1.375 282 I CB 0.240 38.188 38.000 -0.087 0.000 1.407 282 I HN 0.075 nan 8.210 nan 0.000 0.516 283 P HA 0.413 nan 4.420 nan 0.000 0.297 283 P C -0.207 177.081 177.300 -0.020 0.000 1.303 283 P CA -0.186 62.898 63.100 -0.026 0.000 0.753 283 P CB 0.674 32.362 31.700 -0.019 0.000 1.281 284 V N 0.000 119.907 119.914 -0.012 0.000 2.409 284 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 284 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 284 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556