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 1lv8_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPESTVP GHAGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GQNPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDXXXX DATA SEQUENCE XXXXXXXXXX XXXQAAQKLE QFVSLLMASI PV 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 0.000 174.727 175.510 -1.306 0.000 1.280 3 N CA 0.000 52.355 53.050 -1.158 0.000 0.885 3 N CB 0.000 38.301 38.487 -0.311 0.000 1.341 4 G N 1.154 108.531 108.800 -2.372 0.000 2.985 4 G HA2 0.076 4.036 3.960 0.000 0.000 0.209 4 G HA3 0.076 4.036 3.960 0.000 0.000 0.209 4 G C -0.321 174.115 174.900 -0.773 0.000 1.165 4 G CA 0.574 44.818 45.100 -1.426 0.000 0.776 4 G HN 0.425 nan 8.290 nan 0.000 0.541 5 Y N 1.267 121.330 120.300 -0.394 0.000 2.323 5 Y HA 0.474 5.024 4.550 0.000 0.000 0.331 5 Y C 0.976 176.876 175.900 -0.001 0.000 1.092 5 Y CA -1.310 56.683 58.100 -0.178 0.000 1.150 5 Y CB 1.370 39.681 38.460 -0.248 0.000 1.200 5 Y HN -0.012 nan 8.280 nan 0.000 0.472 6 T N -1.140 113.542 114.554 0.213 0.000 2.934 6 T HA 0.142 4.492 4.350 0.000 0.000 0.283 6 T C 0.805 175.764 174.700 0.432 0.000 1.005 6 T CA -0.502 61.751 62.100 0.254 0.000 1.041 6 T CB 0.694 69.651 68.868 0.149 0.000 1.042 6 T HN 0.647 nan 8.240 nan 0.000 0.505 7 Y N 1.351 121.854 120.300 0.337 0.000 2.114 7 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 7 Y C 2.424 178.529 175.900 0.341 0.000 1.165 7 Y CA 2.283 60.613 58.100 0.383 0.000 1.148 7 Y CB -0.423 38.087 38.460 0.082 0.000 0.972 7 Y HN 0.875 nan 8.280 nan 0.000 0.504 8 E N -0.468 119.866 120.200 0.224 0.000 2.209 8 E HA -0.223 4.127 4.350 0.000 0.000 0.196 8 E C 1.674 178.316 176.600 0.069 0.000 0.993 8 E CA 1.088 57.547 56.400 0.099 0.000 0.819 8 E CB -0.165 29.608 29.700 0.122 0.000 0.745 8 E HN 0.591 nan 8.360 nan 0.000 0.477 9 D N 0.085 120.538 120.400 0.089 0.000 2.144 9 D HA -0.146 4.494 4.640 0.000 0.000 0.199 9 D C 1.668 177.967 176.300 -0.001 0.000 0.984 9 D CA 1.070 55.086 54.000 0.027 0.000 0.834 9 D CB -0.255 40.551 40.800 0.010 0.000 0.955 9 D HN 0.300 nan 8.370 nan 0.000 0.465 10 Y N 1.532 121.843 120.300 0.019 0.000 2.224 10 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 10 Y C 2.649 178.457 175.900 -0.155 0.000 1.146 10 Y CA 0.962 58.979 58.100 -0.139 0.000 1.182 10 Y CB -0.291 38.090 38.460 -0.131 0.000 0.983 10 Y HN 0.019 nan 8.280 nan 0.000 0.524 11 Q N 0.098 119.878 119.800 -0.034 0.000 2.020 11 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 11 Q C 1.704 177.728 176.000 0.039 0.000 0.982 11 Q CA 1.565 57.340 55.803 -0.047 0.000 0.838 11 Q CB -0.277 28.416 28.738 -0.076 0.000 0.899 11 Q HN 0.469 nan 8.270 nan 0.000 0.423 12 D N 0.213 120.647 120.400 0.057 0.000 2.116 12 D HA -0.147 4.493 4.640 0.000 0.000 0.193 12 D C 1.916 178.291 176.300 0.125 0.000 0.998 12 D CA 1.673 55.728 54.000 0.091 0.000 0.836 12 D CB -0.489 40.355 40.800 0.073 0.000 0.951 12 D HN 0.201 nan 8.370 nan 0.000 0.449 13 T N 0.576 115.195 114.554 0.109 0.000 2.788 13 T HA -0.082 4.268 4.350 0.000 0.000 0.268 13 T C 1.988 176.794 174.700 0.176 0.000 1.044 13 T CA 1.427 63.611 62.100 0.140 0.000 1.139 13 T CB -0.238 68.748 68.868 0.197 0.000 0.867 13 T HN 0.230 nan 8.240 nan 0.000 0.454 14 A N 1.902 124.797 122.820 0.124 0.000 1.873 14 A HA -0.097 4.223 4.320 0.000 0.000 0.215 14 A C 2.300 179.970 177.584 0.144 0.000 1.186 14 A CA 1.208 53.326 52.037 0.134 0.000 0.616 14 A CB -0.312 18.741 19.000 0.089 0.000 0.823 14 A HN 0.186 nan 8.150 nan 0.000 0.442 15 K N -1.021 119.458 120.400 0.131 0.000 2.032 15 K HA -0.218 4.102 4.320 0.000 0.000 0.209 15 K C 1.622 178.316 176.600 0.157 0.000 1.048 15 K CA 1.479 57.839 56.287 0.121 0.000 0.927 15 K CB -0.916 31.651 32.500 0.112 0.000 0.712 15 K HN 0.750 nan 8.250 nan 0.000 0.441 16 W N 1.774 123.077 121.300 0.005 0.000 2.315 16 W HA -0.219 4.441 4.660 0.000 0.000 0.323 16 W C 1.935 178.395 176.519 -0.099 0.000 1.233 16 W CA 1.770 59.091 57.345 -0.040 0.000 1.267 16 W CB -0.466 28.912 29.460 -0.137 0.000 1.160 16 W HN -0.003 nan 8.180 nan 0.000 0.474 17 L N 0.034 121.412 121.223 0.258 0.000 2.042 17 L HA -0.292 4.048 4.340 0.000 0.000 0.210 17 L C 2.534 179.329 176.870 -0.126 0.000 1.076 17 L CA 1.403 56.237 54.840 -0.009 0.000 0.749 17 L CB -0.996 41.161 42.059 0.164 0.000 0.893 17 L HN 0.129 nan 8.230 nan 0.000 0.432 18 L N -0.579 120.637 121.223 -0.011 0.000 2.083 18 L HA -0.186 4.154 4.340 0.000 0.000 0.209 18 L C 2.658 179.490 176.870 -0.064 0.000 1.083 18 L CA 1.643 56.467 54.840 -0.027 0.000 0.752 18 L CB -0.494 41.581 42.059 0.027 0.000 0.899 18 L HN 0.404 nan 8.230 nan 0.000 0.433 19 S N -2.645 113.020 115.700 -0.059 0.000 2.558 19 S HA -0.073 4.397 4.470 0.000 0.000 0.217 19 S C 1.324 175.808 174.600 -0.194 0.000 0.975 19 S CA 0.169 58.311 58.200 -0.096 0.000 0.912 19 S CB -0.272 62.888 63.200 -0.068 0.000 0.776 19 S HN 0.450 nan 8.310 nan 0.000 0.526 20 H N 0.521 119.358 119.070 -0.387 0.000 2.652 20 H HA 0.453 5.009 4.556 0.000 0.000 0.274 20 H C 0.265 175.540 175.328 -0.088 0.000 1.021 20 H CA 0.506 56.339 56.048 -0.357 0.000 1.187 20 H CB 0.945 30.245 29.762 -0.770 0.000 1.505 20 H HN 0.424 nan 8.280 nan 0.000 0.530 21 T N -0.538 113.979 114.554 -0.062 0.000 2.889 21 T HA 0.144 4.494 4.350 0.000 0.000 0.315 21 T C 0.111 174.726 174.700 -0.141 0.000 1.291 21 T CA -0.681 61.356 62.100 -0.105 0.000 1.028 21 T CB 1.392 70.113 68.868 -0.246 0.000 1.235 21 T HN 0.245 nan 8.240 nan 0.000 0.491 22 E N 2.398 122.531 120.200 -0.110 0.000 2.415 22 E HA 0.133 4.483 4.350 0.000 0.000 0.197 22 E C 0.548 177.115 176.600 -0.055 0.000 1.007 22 E CA 0.125 56.481 56.400 -0.074 0.000 0.890 22 E CB -0.178 29.490 29.700 -0.054 0.000 0.891 22 E HN 0.703 nan 8.360 nan 0.000 0.496 23 Q N 0.814 120.572 119.800 -0.070 0.000 2.432 23 Q HA 0.137 4.477 4.340 0.000 0.000 0.264 23 Q C -0.232 175.787 176.000 0.032 0.000 1.035 23 Q CA 0.372 56.176 55.803 0.002 0.000 0.908 23 Q CB 0.659 29.434 28.738 0.061 0.000 1.280 23 Q HN -0.072 nan 8.270 nan 0.000 0.455 24 R N 2.941 123.492 120.500 0.084 0.000 2.547 24 R HA 0.306 4.646 4.340 0.000 0.000 0.280 24 R C -2.498 173.876 176.300 0.123 0.000 1.630 24 R CA -1.751 54.410 56.100 0.101 0.000 1.470 24 R CB 0.661 30.997 30.300 0.061 0.000 1.178 24 R HN 0.564 nan 8.270 nan 0.000 0.591 25 P HA 0.084 nan 4.420 nan 0.000 0.269 25 P C -0.060 177.273 177.300 0.056 0.000 1.215 25 P CA -0.101 63.064 63.100 0.109 0.000 0.780 25 P CB 1.310 33.061 31.700 0.086 0.000 0.898 26 Q N 0.397 120.212 119.800 0.025 0.000 2.353 26 Q HA 0.179 4.519 4.340 0.000 0.000 0.240 26 Q C 0.367 176.366 176.000 -0.001 0.000 0.868 26 Q CA 0.251 56.067 55.803 0.021 0.000 0.944 26 Q CB 0.386 29.139 28.738 0.026 0.000 1.104 26 Q HN 0.445 nan 8.270 nan 0.000 0.531 27 V N -1.619 118.275 119.914 -0.034 0.000 3.040 27 V HA 0.986 5.106 4.120 0.000 0.000 0.312 27 V C -1.666 174.325 176.094 -0.172 0.000 1.115 27 V CA -0.731 61.532 62.300 -0.061 0.000 0.998 27 V CB 1.921 33.736 31.823 -0.014 0.000 1.042 27 V HN -0.006 nan 8.190 nan 0.000 0.433 28 A N 3.315 126.003 122.820 -0.220 0.000 2.401 28 A HA 0.947 5.267 4.320 0.000 0.000 0.310 28 A C -1.125 176.308 177.584 -0.251 0.000 1.075 28 A CA -0.630 51.162 52.037 -0.408 0.000 0.746 28 A CB 2.082 20.658 19.000 -0.706 0.000 1.277 28 A HN 1.585 nan 8.150 nan 0.000 0.425 29 V N 2.046 121.813 119.914 -0.245 0.000 2.709 29 V HA 0.488 4.608 4.120 0.000 0.000 0.308 29 V C -0.677 175.370 176.094 -0.078 0.000 1.062 29 V CA -0.231 61.987 62.300 -0.137 0.000 0.901 29 V CB 1.744 33.505 31.823 -0.103 0.000 1.003 29 V HN 0.751 nan 8.190 nan 0.000 0.425 30 I N 3.280 123.825 120.570 -0.042 0.000 2.382 30 I HA 0.381 4.551 4.170 0.000 0.000 0.285 30 I C -0.448 175.661 176.117 -0.013 0.000 1.007 30 I CA -0.210 61.087 61.300 -0.006 0.000 1.142 30 I CB 1.449 39.445 38.000 -0.008 0.000 1.289 30 I HN 0.585 nan 8.210 nan 0.000 0.453 31 C N 5.213 124.515 119.300 0.004 0.000 2.435 31 C HA 0.605 5.065 4.460 0.000 0.000 0.375 31 C C 1.229 176.237 174.990 0.029 0.000 1.281 31 C CA -0.567 58.462 59.018 0.019 0.000 1.963 31 C CB 0.089 27.844 27.740 0.026 0.000 2.490 31 C HN 0.906 nan 8.230 nan 0.000 0.557 32 G N 1.391 110.219 108.800 0.046 0.000 2.543 32 G HA2 0.424 4.384 3.960 0.000 0.000 0.290 32 G HA3 0.424 4.384 3.960 0.000 0.000 0.290 32 G C 0.021 174.983 174.900 0.104 0.000 1.310 32 G CA -0.250 44.896 45.100 0.077 0.000 1.025 32 G HN 0.881 nan 8.290 nan 0.000 0.502 33 S N -0.922 114.864 115.700 0.143 0.000 2.673 33 S HA 0.346 4.816 4.470 0.000 0.000 0.308 33 S C 1.528 176.193 174.600 0.108 0.000 1.246 33 S CA 1.089 59.372 58.200 0.139 0.000 1.077 33 S CB -0.524 62.770 63.200 0.157 0.000 0.814 33 S HN 2.356 nan 8.310 nan 0.000 0.503 34 G N 3.746 112.604 108.800 0.097 0.000 2.198 34 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 34 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 34 G C 0.245 175.185 174.900 0.067 0.000 1.025 34 G CA 0.512 45.660 45.100 0.080 0.000 0.769 34 G HN 1.011 nan 8.290 nan 0.000 0.507 35 L N -1.116 120.147 121.223 0.065 0.000 3.429 35 L HA 0.395 4.736 4.340 0.000 0.000 0.311 35 L C 2.014 178.910 176.870 0.043 0.000 1.274 35 L CA 0.201 55.073 54.840 0.053 0.000 1.037 35 L CB 0.285 42.379 42.059 0.058 0.000 1.433 35 L HN 0.166 nan 8.230 nan 0.000 0.614 36 G N 0.260 109.086 108.800 0.044 0.000 2.744 36 G HA2 -0.014 3.946 3.960 0.000 0.000 0.211 36 G HA3 -0.014 3.946 3.960 0.000 0.000 0.211 36 G C 1.415 176.328 174.900 0.021 0.000 1.143 36 G CA 0.689 45.808 45.100 0.032 0.000 0.788 36 G HN 0.431 nan 8.290 nan 0.000 0.534 37 G N 1.047 109.861 108.800 0.024 0.000 2.448 37 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 37 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 37 G C 1.625 176.532 174.900 0.011 0.000 1.127 37 G CA 0.714 45.824 45.100 0.016 0.000 0.766 37 G HN 0.401 nan 8.290 nan 0.000 0.552 38 L N 0.738 121.969 121.223 0.013 0.000 2.189 38 L HA -0.103 4.237 4.340 0.000 0.000 0.214 38 L C 2.896 179.767 176.870 0.001 0.000 1.097 38 L CA 1.032 55.876 54.840 0.008 0.000 0.764 38 L CB -0.172 41.893 42.059 0.009 0.000 0.900 38 L HN 0.096 nan 8.230 nan 0.000 0.436 39 V N -0.003 119.910 119.914 -0.000 0.000 2.370 39 V HA -0.320 3.800 4.120 0.000 0.000 0.252 39 V C 1.598 177.690 176.094 -0.003 0.000 1.068 39 V CA 1.564 63.861 62.300 -0.005 0.000 1.061 39 V CB -0.905 30.914 31.823 -0.006 0.000 0.656 39 V HN 0.549 nan 8.190 nan 0.000 0.455 40 N N 0.069 118.768 118.700 -0.001 0.000 2.292 40 N HA 0.039 4.779 4.740 0.000 0.000 0.278 40 N C 1.240 176.751 175.510 0.000 0.000 1.289 40 N CA 0.451 53.501 53.050 -0.001 0.000 0.934 40 N CB -0.105 38.382 38.487 -0.001 0.000 1.069 40 N HN 0.293 nan 8.380 nan 0.000 0.513 41 K N -1.710 118.691 120.400 0.000 0.000 3.577 41 K HA -0.233 4.087 4.320 0.000 0.000 0.300 41 K C -0.753 175.848 176.600 0.001 0.000 1.235 41 K CA 0.790 57.078 56.287 0.001 0.000 1.028 41 K CB -0.837 31.663 32.500 0.001 0.000 1.306 41 K HN 0.316 nan 8.250 nan 0.000 0.432 42 L N 2.227 123.452 121.223 0.003 0.000 2.265 42 L HA 0.292 4.632 4.340 0.000 0.000 0.288 42 L C 0.338 177.214 176.870 0.009 0.000 1.058 42 L CA 0.632 55.476 54.840 0.007 0.000 0.809 42 L CB 1.143 43.206 42.059 0.008 0.000 1.179 42 L HN 0.249 nan 8.230 nan 0.000 0.429 43 T N 1.403 115.964 114.554 0.011 0.000 2.929 43 T HA 0.454 4.804 4.350 0.000 0.000 0.284 43 T C 0.116 174.825 174.700 0.016 0.000 1.014 43 T CA -0.303 61.803 62.100 0.009 0.000 1.051 43 T CB 1.258 70.129 68.868 0.006 0.000 1.028 43 T HN 0.645 nan 8.240 nan 0.000 0.485 44 Q N -0.564 119.243 119.800 0.011 0.000 2.504 44 Q HA -0.150 4.190 4.340 0.000 0.000 0.269 44 Q C 0.280 176.295 176.000 0.024 0.000 0.970 44 Q CA 0.453 56.264 55.803 0.013 0.000 1.064 44 Q CB -2.170 26.580 28.738 0.020 0.000 1.355 44 Q HN 1.202 nan 8.270 nan 0.000 0.557 45 A N 1.452 124.284 122.820 0.020 0.000 2.553 45 A HA 0.132 4.452 4.320 0.000 0.000 0.258 45 A C 0.266 177.857 177.584 0.010 0.000 1.069 45 A CA 0.829 52.884 52.037 0.029 0.000 0.767 45 A CB 0.167 19.173 19.000 0.011 0.000 0.997 45 A HN 0.331 nan 8.150 nan 0.000 0.512 46 Q N 2.263 122.091 119.800 0.045 0.000 2.341 46 Q HA 0.479 4.819 4.340 0.000 0.000 0.268 46 Q C -0.373 175.606 176.000 -0.034 0.000 1.013 46 Q CA -0.322 55.452 55.803 -0.049 0.000 0.798 46 Q CB 1.411 30.113 28.738 -0.060 0.000 1.253 46 Q HN 0.767 nan 8.270 nan 0.000 0.457 47 T N 2.783 117.226 114.554 -0.185 0.000 2.918 47 T HA 0.725 5.075 4.350 0.000 0.000 0.286 47 T C -1.301 173.200 174.700 -0.332 0.000 1.026 47 T CA -0.282 61.749 62.100 -0.114 0.000 1.031 47 T CB 0.514 69.350 68.868 -0.053 0.000 1.046 47 T HN 0.431 nan 8.240 nan 0.000 0.479 48 F N 1.965 122.001 119.950 0.143 0.000 2.561 48 F HA 0.390 4.917 4.527 0.000 0.000 0.313 48 F C 0.145 175.974 175.800 0.049 0.000 1.126 48 F CA -1.116 56.976 58.000 0.154 0.000 0.918 48 F CB 1.817 40.975 39.000 0.264 0.000 1.199 48 F HN 0.456 nan 8.300 nan 0.000 0.444 49 D N 1.726 122.246 120.400 0.200 0.000 2.345 49 D HA 0.034 4.674 4.640 0.000 0.000 0.247 49 D C 0.828 177.198 176.300 0.117 0.000 1.108 49 D CA 0.101 54.141 54.000 0.068 0.000 0.894 49 D CB 0.867 41.710 40.800 0.071 0.000 1.203 49 D HN 0.415 nan 8.370 nan 0.000 0.430 50 Y N 1.219 121.547 120.300 0.047 0.000 2.128 50 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 50 Y C 2.668 178.595 175.900 0.045 0.000 1.154 50 Y CA 1.194 59.299 58.100 0.009 0.000 1.149 50 Y CB -1.235 37.431 38.460 0.344 0.000 0.976 50 Y HN 0.403 nan 8.280 nan 0.000 0.505 51 S N 0.364 116.221 115.700 0.262 0.000 2.423 51 S HA -0.275 4.195 4.470 0.000 0.000 0.238 51 S C 1.569 176.208 174.600 0.065 0.000 1.028 51 S CA 1.649 59.942 58.200 0.156 0.000 1.000 51 S CB -0.652 62.626 63.200 0.130 0.000 0.797 51 S HN 0.793 nan 8.310 nan 0.000 0.487 52 E N 0.543 120.766 120.200 0.038 0.000 2.452 52 E HA 0.211 4.561 4.350 0.000 0.000 0.197 52 E C 0.235 176.637 176.600 -0.329 0.000 1.022 52 E CA -0.300 56.077 56.400 -0.038 0.000 0.890 52 E CB -0.197 29.568 29.700 0.108 0.000 0.918 52 E HN 0.600 nan 8.360 nan 0.000 0.496 53 I N 3.430 123.768 120.570 -0.386 0.000 2.471 53 I HA 0.182 4.352 4.170 0.000 0.000 0.286 53 I C -2.148 173.688 176.117 -0.468 0.000 1.079 53 I CA -2.451 58.402 61.300 -0.745 0.000 1.398 53 I CB 0.481 38.137 38.000 -0.574 0.000 1.403 53 I HN -0.140 nan 8.210 nan 0.000 0.530 54 P HA -0.027 nan 4.420 nan 0.000 0.263 54 P C -0.008 177.220 177.300 -0.119 0.000 1.175 54 P CA 0.456 63.350 63.100 -0.343 0.000 0.761 54 P CB 0.227 31.700 31.700 -0.378 0.000 0.794 55 N N -0.841 117.785 118.700 -0.122 0.000 2.929 55 N HA -0.233 4.507 4.740 0.000 0.000 0.234 55 N C -0.058 175.223 175.510 -0.382 0.000 0.908 55 N CA 0.983 53.888 53.050 -0.241 0.000 0.993 55 N CB -1.958 36.304 38.487 -0.374 0.000 1.075 55 N HN 0.356 nan 8.380 nan 0.000 0.603 56 F N 2.415 122.207 119.950 -0.263 0.000 2.529 56 F HA 0.233 4.760 4.527 0.000 0.000 0.365 56 F C -1.392 174.251 175.800 -0.261 0.000 1.102 56 F CA -1.168 56.712 58.000 -0.199 0.000 1.271 56 F CB 0.442 39.418 39.000 -0.039 0.000 1.120 56 F HN -0.123 nan 8.300 nan 0.000 0.579 57 P HA 0.137 nan 4.420 nan 0.000 0.274 57 P C -1.376 175.785 177.300 -0.232 0.000 1.237 57 P CA -0.280 62.489 63.100 -0.551 0.000 0.793 57 P CB 0.574 31.461 31.700 -1.355 0.000 0.977 58 E N 0.284 120.476 120.200 -0.014 0.000 2.195 58 E HA 0.323 4.673 4.350 0.000 0.000 0.271 58 E C -0.243 176.609 176.600 0.420 0.000 0.923 58 E CA -0.648 55.910 56.400 0.264 0.000 0.790 58 E CB 1.131 30.942 29.700 0.186 0.000 1.155 58 E HN 0.363 nan 8.360 nan 0.000 0.402 59 S N 0.708 116.768 115.700 0.601 0.000 2.563 59 S HA -0.068 4.402 4.470 0.000 0.000 0.269 59 S C 1.263 176.102 174.600 0.398 0.000 1.364 59 S CA 0.433 58.987 58.200 0.589 0.000 1.010 59 S CB 0.545 64.023 63.200 0.464 0.000 0.877 59 S HN 0.778 nan 8.310 nan 0.000 0.549 60 T N -2.074 112.695 114.554 0.359 0.000 3.111 60 T HA 0.117 4.467 4.350 0.000 0.000 0.236 60 T C 0.628 175.416 174.700 0.147 0.000 0.984 60 T CA -0.083 62.135 62.100 0.197 0.000 1.195 60 T CB -0.495 68.459 68.868 0.143 0.000 0.929 60 T HN 0.302 nan 8.240 nan 0.000 0.431 61 V N 5.201 125.200 119.914 0.141 0.000 2.475 61 V HA 0.167 4.287 4.120 0.000 0.000 0.292 61 V C -2.231 173.968 176.094 0.175 0.000 1.003 61 V CA -1.182 61.164 62.300 0.076 0.000 1.120 61 V CB -0.276 31.472 31.823 -0.124 0.000 0.937 61 V HN 0.372 nan 8.190 nan 0.000 0.476 62 P HA 0.231 nan 4.420 nan 0.000 0.265 62 P C 1.015 178.475 177.300 0.266 0.000 1.193 62 P CA 1.399 64.599 63.100 0.167 0.000 0.765 62 P CB 0.629 32.392 31.700 0.106 0.000 0.823 63 G N 2.051 110.961 108.800 0.182 0.000 2.213 63 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 63 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 63 G C -0.160 174.673 174.900 -0.112 0.000 0.991 63 G CA -0.249 44.885 45.100 0.057 0.000 0.629 63 G HN 0.662 nan 8.290 nan 0.000 0.517 64 H N -0.014 119.096 119.070 0.067 0.000 2.645 64 H HA 0.725 5.281 4.556 0.000 0.000 0.257 64 H C 1.070 176.451 175.328 0.088 0.000 1.269 64 H CA 0.275 56.365 56.048 0.069 0.000 1.409 64 H CB 1.032 30.847 29.762 0.089 0.000 1.434 64 H HN 0.333 nan 8.280 nan 0.000 0.505 65 A N 2.601 125.492 122.820 0.119 0.000 1.968 65 A HA 0.346 4.666 4.320 0.000 0.000 0.217 65 A C 1.377 179.002 177.584 0.068 0.000 1.169 65 A CA 0.766 52.867 52.037 0.107 0.000 0.638 65 A CB -0.568 18.461 19.000 0.048 0.000 0.812 65 A HN 0.995 nan 8.150 nan 0.000 0.446 66 G N -0.510 108.249 108.800 -0.068 0.000 2.850 66 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 66 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 66 G C -0.397 173.913 174.900 -0.984 0.000 1.164 66 G CA -0.096 44.760 45.100 -0.407 0.000 0.826 66 G HN 1.360 nan 8.290 nan 0.000 0.586 67 R N 0.663 120.509 120.500 -1.090 0.000 2.764 67 R HA 0.781 5.121 4.340 0.000 0.000 0.270 67 R C -1.689 174.423 176.300 -0.315 0.000 1.014 67 R CA -1.266 54.393 56.100 -0.734 0.000 0.904 67 R CB 1.603 31.757 30.300 -0.243 0.000 1.236 67 R HN 0.913 nan 8.270 nan 0.000 0.466 68 L N 1.669 122.934 121.223 0.070 0.000 2.280 68 L HA 0.436 4.776 4.340 0.000 0.000 0.287 68 L C -1.206 175.792 176.870 0.213 0.000 1.023 68 L CA -0.580 54.402 54.840 0.238 0.000 0.819 68 L CB 1.855 44.091 42.059 0.295 0.000 1.212 68 L HN 0.521 nan 8.230 nan 0.000 0.420 69 V N 5.651 125.606 119.914 0.067 0.000 2.417 69 V HA 0.441 4.561 4.120 0.000 0.000 0.291 69 V C -0.424 175.676 176.094 0.010 0.000 1.024 69 V CA -0.526 61.830 62.300 0.095 0.000 0.861 69 V CB 1.215 33.059 31.823 0.035 0.000 0.985 69 V HN 0.439 nan 8.190 nan 0.000 0.436 70 F N 2.920 122.926 119.950 0.093 0.000 2.420 70 F HA 0.866 5.393 4.527 0.000 0.000 0.342 70 F C 0.876 176.694 175.800 0.030 0.000 1.113 70 F CA 0.095 58.137 58.000 0.070 0.000 1.059 70 F CB 1.952 41.026 39.000 0.122 0.000 1.128 70 F HN 0.714 nan 8.300 nan 0.000 0.475 71 G N 2.674 111.579 108.800 0.174 0.000 2.490 71 G HA2 0.507 4.467 3.960 0.000 0.000 0.308 71 G HA3 0.507 4.467 3.960 0.000 0.000 0.308 71 G C -2.059 172.879 174.900 0.062 0.000 1.286 71 G CA -0.785 44.375 45.100 0.099 0.000 0.825 71 G HN 0.273 nan 8.290 nan 0.000 0.479 72 I N 0.836 121.429 120.570 0.038 0.000 2.441 72 I HA 0.447 4.617 4.170 0.000 0.000 0.295 72 I C 0.245 176.370 176.117 0.013 0.000 0.994 72 I CA -0.393 60.922 61.300 0.025 0.000 1.144 72 I CB 1.686 39.699 38.000 0.022 0.000 1.314 72 I HN 0.452 nan 8.210 nan 0.000 0.445 73 L N 4.852 126.079 121.223 0.007 0.000 2.672 73 L HA 0.377 4.717 4.340 0.000 0.000 0.236 73 L C 0.521 177.392 176.870 0.001 0.000 1.092 73 L CA 0.856 55.697 54.840 0.002 0.000 0.887 73 L CB 0.022 42.080 42.059 -0.002 0.000 1.168 73 L HN 0.764 nan 8.230 nan 0.000 0.502 74 N N -0.641 118.061 118.700 0.003 0.000 3.403 74 N HA 0.078 4.818 4.740 0.000 0.000 0.154 74 N C 0.655 176.166 175.510 0.003 0.000 1.072 74 N CA 0.814 53.864 53.050 0.001 0.000 2.513 74 N CB -0.159 38.326 38.487 -0.003 0.000 1.437 74 N HN 0.234 nan 8.380 nan 0.000 0.744 75 G N 1.379 110.182 108.800 0.006 0.000 2.179 75 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 75 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 75 G C 0.117 175.024 174.900 0.012 0.000 0.977 75 G CA 0.522 45.627 45.100 0.008 0.000 0.641 75 G HN 0.508 nan 8.290 nan 0.000 0.533 76 R N 1.115 121.622 120.500 0.012 0.000 2.229 76 R HA 0.710 5.050 4.340 0.000 0.000 0.328 76 R C 0.422 176.732 176.300 0.018 0.000 1.009 76 R CA 0.331 56.440 56.100 0.015 0.000 0.864 76 R CB 0.700 31.008 30.300 0.014 0.000 1.085 76 R HN 0.712 nan 8.270 nan 0.000 0.453 77 A N 4.179 127.015 122.820 0.025 0.000 2.354 77 A HA 0.481 4.801 4.320 0.000 0.000 0.281 77 A C -0.226 177.371 177.584 0.022 0.000 1.174 77 A CA -0.280 51.781 52.037 0.040 0.000 0.828 77 A CB -0.462 18.572 19.000 0.056 0.000 1.099 77 A HN 0.980 nan 8.150 nan 0.000 0.516 78 C N 0.799 120.103 119.300 0.006 0.000 3.291 78 C HA 0.836 5.296 4.460 0.000 0.000 0.316 78 C C -0.562 174.330 174.990 -0.163 0.000 1.391 78 C CA -0.766 58.208 59.018 -0.072 0.000 1.394 78 C CB 0.890 28.579 27.740 -0.084 0.000 1.744 78 C HN 1.142 nan 8.230 nan 0.000 0.461 79 V N 2.795 122.487 119.914 -0.369 0.000 2.495 79 V HA 0.761 4.881 4.120 0.000 0.000 0.298 79 V C -0.508 175.274 176.094 -0.520 0.000 1.031 79 V CA -0.390 61.510 62.300 -0.667 0.000 0.871 79 V CB 1.662 32.860 31.823 -1.043 0.000 0.988 79 V HN 0.981 nan 8.190 nan 0.000 0.432 80 M N 6.762 126.152 119.600 -0.351 0.000 2.591 80 M HA 0.579 5.059 4.480 0.000 0.000 0.306 80 M C -0.916 175.361 176.300 -0.038 0.000 1.190 80 M CA -0.601 54.590 55.300 -0.181 0.000 0.889 80 M CB 2.545 35.086 32.600 -0.098 0.000 1.728 80 M HN 0.424 nan 8.290 nan 0.000 0.458 81 M N 2.027 121.660 119.600 0.055 0.000 2.149 81 M HA 0.309 4.789 4.480 0.000 0.000 0.342 81 M C -0.747 175.622 176.300 0.116 0.000 1.068 81 M CA -0.226 55.194 55.300 0.199 0.000 0.991 81 M CB 1.611 34.350 32.600 0.232 0.000 1.596 81 M HN 0.598 nan 8.290 nan 0.000 0.439 82 Q N 2.698 122.554 119.800 0.093 0.000 2.394 82 Q HA 0.537 4.877 4.340 0.000 0.000 0.259 82 Q C -0.448 175.562 176.000 0.018 0.000 1.021 82 Q CA -0.227 55.587 55.803 0.019 0.000 0.805 82 Q CB 1.424 30.141 28.738 -0.034 0.000 1.226 82 Q HN 0.976 nan 8.270 nan 0.000 0.476 83 G N 3.270 112.104 108.800 0.056 0.000 3.322 83 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 83 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 83 G C -0.867 174.011 174.900 -0.037 0.000 1.015 83 G CA -0.304 44.837 45.100 0.069 0.000 0.826 83 G HN 0.752 nan 8.290 nan 0.000 0.538 84 R N 0.653 121.028 120.500 -0.208 0.000 2.943 84 R HA 0.926 5.266 4.340 0.000 0.000 0.246 84 R C -0.723 175.124 176.300 -0.756 0.000 1.201 84 R CA -1.139 54.614 56.100 -0.577 0.000 1.056 84 R CB 1.001 31.080 30.300 -0.368 0.000 1.243 84 R HN 0.342 nan 8.270 nan 0.000 0.498 85 F N -0.194 119.513 119.950 -0.405 0.000 2.458 85 F HA 0.491 5.018 4.527 0.000 0.000 0.330 85 F C 0.455 175.865 175.800 -0.649 0.000 1.082 85 F CA -0.611 57.030 58.000 -0.598 0.000 0.995 85 F CB 1.370 39.776 39.000 -0.989 0.000 1.170 85 F HN 0.267 nan 8.300 nan 0.000 0.478 86 H N 2.729 121.718 119.070 -0.135 0.000 2.690 86 H HA 0.251 4.807 4.556 0.000 0.000 0.368 86 H C 0.827 176.069 175.328 -0.143 0.000 1.150 86 H CA -0.680 55.221 56.048 -0.245 0.000 1.174 86 H CB 2.585 31.804 29.762 -0.905 0.000 1.684 86 H HN 0.789 nan 8.280 nan 0.000 0.538 87 M N 2.359 121.983 119.600 0.041 0.000 2.159 87 M HA -0.206 4.274 4.480 0.000 0.000 0.263 87 M C 1.570 177.856 176.300 -0.023 0.000 1.063 87 M CA 1.833 57.087 55.300 -0.077 0.000 1.110 87 M CB -0.240 32.251 32.600 -0.182 0.000 1.374 87 M HN 0.666 nan 8.290 nan 0.000 0.411 88 Y N 0.032 120.412 120.300 0.134 0.000 2.497 88 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 88 Y C 1.370 177.300 175.900 0.050 0.000 1.137 88 Y CA 1.132 59.273 58.100 0.068 0.000 1.285 88 Y CB -1.393 37.106 38.460 0.065 0.000 0.991 88 Y HN 0.413 nan 8.280 nan 0.000 0.556 89 E N 0.046 120.241 120.200 -0.008 0.000 2.435 89 E HA 0.191 4.541 4.350 0.000 0.000 0.195 89 E C 1.653 178.162 176.600 -0.152 0.000 1.029 89 E CA 0.592 57.013 56.400 0.035 0.000 0.865 89 E CB -0.060 29.713 29.700 0.121 0.000 0.833 89 E HN 0.731 nan 8.360 nan 0.000 0.510 90 G N 0.351 109.064 108.800 -0.145 0.000 2.255 90 G HA2 -0.217 3.743 3.960 0.000 0.000 0.196 90 G HA3 -0.217 3.743 3.960 0.000 0.000 0.196 90 G C -0.204 174.518 174.900 -0.296 0.000 0.998 90 G CA -0.463 44.493 45.100 -0.240 0.000 0.656 90 G HN 0.191 nan 8.290 nan 0.000 0.490 91 Y N 2.665 122.821 120.300 -0.241 0.000 2.359 91 Y HA 0.476 5.026 4.550 0.000 0.000 0.330 91 Y C -1.413 174.224 175.900 -0.437 0.000 1.143 91 Y CA -1.779 56.105 58.100 -0.360 0.000 1.318 91 Y CB 0.491 38.745 38.460 -0.343 0.000 1.234 91 Y HN 0.016 nan 8.280 nan 0.000 0.522 92 P HA 0.040 nan 4.420 nan 0.000 0.274 92 P C 0.147 177.186 177.300 -0.435 0.000 1.231 92 P CA -0.239 62.546 63.100 -0.526 0.000 0.790 92 P CB 0.758 31.980 31.700 -0.798 0.000 0.951 93 F N 0.475 120.317 119.950 -0.180 0.000 2.250 93 F HA -0.120 4.407 4.527 0.000 0.000 0.301 93 F C 2.262 178.037 175.800 -0.040 0.000 1.077 93 F CA 0.832 58.776 58.000 -0.093 0.000 1.348 93 F CB -1.228 37.768 39.000 -0.006 0.000 1.040 93 F HN 0.509 nan 8.300 nan 0.000 0.509 94 W N 0.251 121.654 121.300 0.172 0.000 2.525 94 W HA -0.031 4.629 4.660 0.000 0.000 0.259 94 W C 1.374 177.999 176.519 0.177 0.000 1.253 94 W CA 0.644 58.080 57.345 0.152 0.000 1.262 94 W CB -1.055 28.470 29.460 0.108 0.000 1.122 94 W HN 0.106 nan 8.180 nan 0.000 0.607 95 K N 0.752 120.968 120.400 -0.306 0.000 2.168 95 K HA -0.003 4.317 4.320 0.000 0.000 0.201 95 K C 2.178 178.638 176.600 -0.234 0.000 1.049 95 K CA 0.713 56.821 56.287 -0.298 0.000 0.974 95 K CB -0.156 31.942 32.500 -0.670 0.000 0.792 95 K HN -0.111 nan 8.250 nan 0.000 0.463 96 V N 1.845 121.643 119.914 -0.192 0.000 2.380 96 V HA -0.243 3.877 4.120 0.000 0.000 0.251 96 V C 2.154 178.233 176.094 -0.026 0.000 1.063 96 V CA 2.430 64.678 62.300 -0.087 0.000 1.055 96 V CB -0.724 31.133 31.823 0.057 0.000 0.657 96 V HN 0.540 nan 8.190 nan 0.000 0.455 97 T N -3.848 110.706 114.554 0.001 0.000 3.105 97 T HA 0.078 4.428 4.350 0.000 0.000 0.253 97 T C 1.403 176.061 174.700 -0.071 0.000 1.047 97 T CA -0.077 61.990 62.100 -0.054 0.000 0.944 97 T CB -0.313 68.525 68.868 -0.050 0.000 1.016 97 T HN 0.307 nan 8.240 nan 0.000 0.544 98 F N 3.767 123.599 119.950 -0.197 0.000 2.120 98 F HA 0.077 4.604 4.527 0.000 0.000 0.300 98 F C -1.143 174.364 175.800 -0.489 0.000 1.095 98 F CA 0.744 58.562 58.000 -0.303 0.000 1.249 98 F CB -0.975 37.719 39.000 -0.510 0.000 0.995 98 F HN 0.195 nan 8.300 nan 0.000 0.480 99 P HA -0.144 nan 4.420 nan 0.000 0.218 99 P C 2.070 178.559 177.300 -1.352 0.000 1.149 99 P CA 1.598 64.069 63.100 -1.049 0.000 0.817 99 P CB -0.070 31.133 31.700 -0.829 0.000 0.785 100 V N 0.109 119.530 119.914 -0.822 0.000 2.287 100 V HA -0.259 3.861 4.120 0.000 0.000 0.248 100 V C 2.417 178.250 176.094 -0.435 0.000 1.053 100 V CA 1.906 63.893 62.300 -0.522 0.000 1.027 100 V CB -1.004 30.667 31.823 -0.253 0.000 0.646 100 V HN 0.084 nan 8.190 nan 0.000 0.447 101 R N -0.709 119.477 120.500 -0.524 0.000 2.148 101 R HA -0.047 4.293 4.340 0.000 0.000 0.223 101 R C 2.182 178.258 176.300 -0.374 0.000 1.088 101 R CA 0.878 56.622 56.100 -0.592 0.000 0.985 101 R CB -0.330 29.274 30.300 -1.161 0.000 0.880 101 R HN 0.401 nan 8.270 nan 0.000 0.451 102 V N 0.595 120.219 119.914 -0.484 0.000 2.307 102 V HA -0.229 3.891 4.120 0.000 0.000 0.245 102 V C 1.897 177.986 176.094 -0.009 0.000 1.045 102 V CA 1.626 63.749 62.300 -0.295 0.000 1.024 102 V CB -0.484 31.088 31.823 -0.419 0.000 0.651 102 V HN 0.120 nan 8.190 nan 0.000 0.449 103 F N 0.812 120.719 119.950 -0.071 0.000 2.065 103 F HA -0.205 4.322 4.527 0.000 0.000 0.298 103 F C 2.571 178.369 175.800 -0.002 0.000 1.112 103 F CA 1.917 59.905 58.000 -0.019 0.000 1.212 103 F CB -1.332 37.641 39.000 -0.045 0.000 0.975 103 F HN 0.101 nan 8.300 nan 0.000 0.476 104 R N 1.115 121.714 120.500 0.166 0.000 2.112 104 R HA -0.183 4.157 4.340 0.000 0.000 0.242 104 R C 2.086 178.464 176.300 0.130 0.000 1.137 104 R CA 1.661 57.832 56.100 0.119 0.000 0.944 104 R CB -1.169 29.183 30.300 0.085 0.000 0.857 104 R HN 0.381 nan 8.270 nan 0.000 0.435 105 L N 0.281 121.581 121.223 0.129 0.000 2.353 105 L HA -0.097 4.244 4.340 0.000 0.000 0.220 105 L C 1.873 178.813 176.870 0.117 0.000 1.133 105 L CA 0.689 55.597 54.840 0.114 0.000 0.798 105 L CB -0.324 41.785 42.059 0.084 0.000 0.922 105 L HN 0.258 nan 8.230 nan 0.000 0.445 106 L N -0.542 120.775 121.223 0.155 0.000 2.554 106 L HA 0.081 4.421 4.340 0.000 0.000 0.226 106 L C 1.511 178.463 176.870 0.137 0.000 1.137 106 L CA 0.672 55.616 54.840 0.174 0.000 0.863 106 L CB -0.232 41.983 42.059 0.261 0.000 0.985 106 L HN 0.490 nan 8.230 nan 0.000 0.451 107 G N -0.533 108.336 108.800 0.115 0.000 2.179 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 107 G C 0.298 175.244 174.900 0.076 0.000 0.990 107 G CA -0.074 45.078 45.100 0.087 0.000 0.646 107 G HN 0.045 nan 8.290 nan 0.000 0.517 108 V N 0.647 120.613 119.914 0.087 0.000 2.872 108 V HA 0.274 4.394 4.120 0.000 0.000 0.307 108 V C 1.337 177.463 176.094 0.052 0.000 1.072 108 V CA 1.541 63.874 62.300 0.054 0.000 1.148 108 V CB 1.345 33.195 31.823 0.045 0.000 0.954 108 V HN 0.519 nan 8.190 nan 0.000 0.490 109 E N 0.706 120.928 120.200 0.036 0.000 2.500 109 E HA 0.159 4.509 4.350 0.000 0.000 0.217 109 E C -0.088 176.533 176.600 0.035 0.000 0.848 109 E CA 0.142 56.563 56.400 0.036 0.000 1.217 109 E CB 1.114 30.833 29.700 0.032 0.000 1.217 109 E HN 0.709 nan 8.360 nan 0.000 0.573 110 T N 1.483 116.057 114.554 0.034 0.000 2.886 110 T HA 0.457 4.807 4.350 0.000 0.000 0.292 110 T C -1.400 173.308 174.700 0.013 0.000 1.012 110 T CA -0.580 61.550 62.100 0.049 0.000 0.982 110 T CB 2.089 71.016 68.868 0.098 0.000 1.018 110 T HN -0.072 nan 8.240 nan 0.000 0.451 111 L N 4.203 125.425 121.223 -0.001 0.000 2.313 111 L HA 0.772 5.112 4.340 0.000 0.000 0.283 111 L C -1.145 175.622 176.870 -0.172 0.000 1.013 111 L CA -0.520 54.286 54.840 -0.058 0.000 0.816 111 L CB 1.335 43.379 42.059 -0.025 0.000 1.236 111 L HN 0.452 nan 8.230 nan 0.000 0.419 112 V N 5.720 125.490 119.914 -0.241 0.000 2.398 112 V HA 0.609 4.729 4.120 0.000 0.000 0.286 112 V C -0.312 175.623 176.094 -0.264 0.000 1.026 112 V CA -0.630 61.398 62.300 -0.454 0.000 0.868 112 V CB 1.602 33.181 31.823 -0.407 0.000 0.982 112 V HN 0.642 nan 8.190 nan 0.000 0.443 113 V N 1.616 121.369 119.914 -0.268 0.000 2.555 113 V HA 0.892 5.012 4.120 0.000 0.000 0.302 113 V C -0.340 175.693 176.094 -0.101 0.000 1.038 113 V CA -0.224 61.987 62.300 -0.147 0.000 0.887 113 V CB 1.669 33.416 31.823 -0.126 0.000 0.991 113 V HN 0.816 nan 8.190 nan 0.000 0.434 114 T N 4.154 118.686 114.554 -0.036 0.000 2.906 114 T HA 0.686 5.036 4.350 0.000 0.000 0.295 114 T C -0.883 173.822 174.700 0.009 0.000 1.075 114 T CA -0.348 61.774 62.100 0.037 0.000 1.005 114 T CB 1.501 70.428 68.868 0.098 0.000 1.136 114 T HN 1.280 nan 8.240 nan 0.000 0.498 115 N N 0.739 119.459 118.700 0.035 0.000 3.046 115 N HA 0.583 5.323 4.740 0.000 0.000 0.243 115 N C -1.597 173.978 175.510 0.109 0.000 1.452 115 N CA -1.089 51.998 53.050 0.061 0.000 0.882 115 N CB 1.468 39.963 38.487 0.014 0.000 1.425 115 N HN 0.700 nan 8.380 nan 0.000 0.517 116 A N -0.083 122.823 122.820 0.143 0.000 2.312 116 A HA 0.904 5.224 4.320 0.000 0.000 0.326 116 A C -0.571 177.117 177.584 0.173 0.000 1.172 116 A CA -0.194 51.929 52.037 0.143 0.000 0.821 116 A CB 1.086 20.168 19.000 0.136 0.000 1.166 116 A HN 1.014 nan 8.150 nan 0.000 0.493 117 A N 0.772 123.684 122.820 0.153 0.000 2.593 117 A HA 0.832 5.152 4.320 0.000 0.000 0.290 117 A C 0.090 177.713 177.584 0.065 0.000 1.126 117 A CA -0.120 51.996 52.037 0.132 0.000 0.695 117 A CB 0.953 20.095 19.000 0.237 0.000 1.290 117 A HN 1.901 nan 8.150 nan 0.000 0.414 118 G N -0.459 108.325 108.800 -0.027 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 0.265 175.168 174.900 0.005 0.000 1.178 118 G CA 0.187 45.260 45.100 -0.045 0.000 0.837 118 G HN 1.295 nan 8.290 nan 0.000 0.518 119 G N 0.449 109.277 108.800 0.048 0.000 2.320 119 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 119 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 119 G C 0.444 175.314 174.900 -0.050 0.000 1.126 119 G CA -0.442 44.704 45.100 0.077 0.000 0.896 119 G HN 0.374 nan 8.290 nan 0.000 0.436 120 L N 2.064 123.196 121.223 -0.151 0.000 2.362 120 L HA 0.198 4.538 4.340 0.000 0.000 0.204 120 L C 1.340 178.062 176.870 -0.247 0.000 1.060 120 L CA 0.282 55.020 54.840 -0.171 0.000 0.827 120 L CB -0.931 41.027 42.059 -0.169 0.000 1.027 120 L HN 0.489 nan 8.230 nan 0.000 0.474 121 N N 2.949 121.363 118.700 -0.478 0.000 2.429 121 N HA -0.027 4.713 4.740 0.000 0.000 0.271 121 N C -1.647 173.654 175.510 -0.349 0.000 1.272 121 N CA -0.982 51.720 53.050 -0.581 0.000 0.921 121 N CB 1.151 38.868 38.487 -1.283 0.000 1.128 121 N HN 0.088 nan 8.380 nan 0.000 0.481 122 P HA -0.105 nan 4.420 nan 0.000 0.226 122 P C -0.014 177.285 177.300 -0.002 0.000 1.146 122 P CA 1.131 64.193 63.100 -0.063 0.000 0.773 122 P CB 0.386 32.056 31.700 -0.050 0.000 0.772 123 N N -1.506 117.198 118.700 0.008 0.000 2.415 123 N HA 0.049 4.789 4.740 0.000 0.000 0.176 123 N C 0.375 176.038 175.510 0.255 0.000 1.042 123 N CA 0.052 53.167 53.050 0.109 0.000 0.902 123 N CB -0.296 38.254 38.487 0.105 0.000 0.986 123 N HN -0.008 nan 8.380 nan 0.000 0.447 124 F N 1.763 121.710 119.950 -0.005 0.000 2.545 124 F HA 0.179 4.706 4.527 0.000 0.000 0.348 124 F C 1.015 176.816 175.800 0.002 0.000 1.163 124 F CA -0.311 57.686 58.000 -0.005 0.000 1.331 124 F CB 0.278 39.273 39.000 -0.008 0.000 1.138 124 F HN -0.075 nan 8.300 nan 0.000 0.602 125 E N 0.487 120.773 120.200 0.144 0.000 2.317 125 E HA 0.318 4.668 4.350 0.000 0.000 0.270 125 E C -1.044 175.588 176.600 0.053 0.000 0.885 125 E CA -0.897 55.554 56.400 0.085 0.000 0.760 125 E CB 2.626 32.358 29.700 0.054 0.000 1.227 125 E HN 0.182 nan 8.360 nan 0.000 0.434 126 V N 1.929 121.878 119.914 0.058 0.000 2.720 126 V HA 0.167 4.287 4.120 0.000 0.000 0.307 126 V C 1.552 177.663 176.094 0.028 0.000 1.071 126 V CA 2.080 64.409 62.300 0.048 0.000 1.199 126 V CB 0.306 32.159 31.823 0.049 0.000 0.900 126 V HN 1.036 nan 8.190 nan 0.000 0.494 127 G N 3.392 112.204 108.800 0.021 0.000 2.258 127 G HA2 -0.190 3.770 3.960 0.000 0.000 0.233 127 G HA3 -0.190 3.770 3.960 0.000 0.000 0.233 127 G C 0.038 174.926 174.900 -0.020 0.000 1.006 127 G CA 0.050 45.157 45.100 0.012 0.000 0.620 127 G HN 0.668 nan 8.290 nan 0.000 0.511 128 D N 0.550 120.911 120.400 -0.065 0.000 2.419 128 D HA 0.399 5.039 4.640 0.000 0.000 0.236 128 D C 0.763 176.938 176.300 -0.209 0.000 1.165 128 D CA 0.500 54.396 54.000 -0.173 0.000 0.882 128 D CB 0.777 41.386 40.800 -0.319 0.000 1.201 128 D HN 0.358 nan 8.370 nan 0.000 0.443 129 I N 1.844 122.222 120.570 -0.320 0.000 2.406 129 I HA 0.229 4.399 4.170 0.000 0.000 0.290 129 I C 0.034 175.922 176.117 -0.381 0.000 0.999 129 I CA -0.469 60.645 61.300 -0.311 0.000 1.124 129 I CB 1.559 39.307 38.000 -0.420 0.000 1.289 129 I HN 0.083 nan 8.210 nan 0.000 0.441 130 M N 7.648 127.121 119.600 -0.212 0.000 2.114 130 M HA 0.360 4.840 4.480 0.000 0.000 0.332 130 M C -1.236 175.060 176.300 -0.008 0.000 1.014 130 M CA -1.018 54.172 55.300 -0.184 0.000 0.956 130 M CB 1.504 34.029 32.600 -0.125 0.000 1.551 130 M HN 0.448 nan 8.290 nan 0.000 0.427 131 L N 6.468 127.681 121.223 -0.017 0.000 2.490 131 L HA 0.288 4.628 4.340 0.000 0.000 0.274 131 L C -0.908 175.888 176.870 -0.123 0.000 1.201 131 L CA 0.661 55.489 54.840 -0.019 0.000 0.869 131 L CB 0.314 42.331 42.059 -0.069 0.000 1.123 131 L HN 0.634 nan 8.230 nan 0.000 0.484 132 I N 6.337 126.746 120.570 -0.267 0.000 2.352 132 I HA 0.232 4.402 4.170 0.000 0.000 0.290 132 I C 1.174 177.013 176.117 -0.464 0.000 1.036 132 I CA -0.050 61.021 61.300 -0.381 0.000 1.336 132 I CB 0.771 38.425 38.000 -0.578 0.000 1.407 132 I HN 0.755 nan 8.210 nan 0.000 0.497 133 R N 3.064 123.370 120.500 -0.322 0.000 2.167 133 R HA 0.132 4.472 4.340 0.000 0.000 0.201 133 R C -0.112 176.077 176.300 -0.186 0.000 1.024 133 R CA 0.612 56.607 56.100 -0.175 0.000 1.053 133 R CB 0.555 30.832 30.300 -0.037 0.000 0.987 133 R HN 0.669 nan 8.270 nan 0.000 0.493 134 D N -1.002 119.244 120.400 -0.257 0.000 2.615 134 D HA 0.184 4.824 4.640 0.000 0.000 0.267 134 D C -1.513 174.753 176.300 -0.057 0.000 1.236 134 D CA -0.451 53.493 54.000 -0.094 0.000 0.839 134 D CB 1.511 42.308 40.800 -0.005 0.000 1.380 134 D HN 0.303 nan 8.370 nan 0.000 0.433 135 H N -0.828 118.332 119.070 0.151 0.000 2.946 135 H HA 0.712 5.268 4.556 0.000 0.000 0.365 135 H C -0.898 174.485 175.328 0.092 0.000 1.197 135 H CA -1.006 55.130 56.048 0.147 0.000 1.131 135 H CB 1.641 31.555 29.762 0.253 0.000 1.849 135 H HN 0.227 nan 8.280 nan 0.000 0.555 136 I N 1.724 122.473 120.570 0.299 0.000 2.439 136 I HA 0.132 4.302 4.170 0.000 0.000 0.285 136 I C -0.320 175.758 176.117 -0.064 0.000 1.021 136 I CA -0.393 60.975 61.300 0.114 0.000 1.091 136 I CB 1.761 39.771 38.000 0.017 0.000 1.242 136 I HN 0.631 nan 8.210 nan 0.000 0.439 137 N N 6.916 125.504 118.700 -0.187 0.000 2.767 137 N HA 0.284 5.024 4.740 0.000 0.000 0.238 137 N C 0.956 176.110 175.510 -0.594 0.000 1.083 137 N CA -0.328 52.519 53.050 -0.337 0.000 0.964 137 N CB 0.706 39.028 38.487 -0.276 0.000 1.252 137 N HN 0.656 nan 8.380 nan 0.000 0.512 138 L N 3.132 124.060 121.223 -0.492 0.000 2.017 138 L HA -0.074 4.266 4.340 0.000 0.000 0.208 138 L C -0.696 176.064 176.870 -0.183 0.000 1.073 138 L CA 1.292 55.852 54.840 -0.466 0.000 0.745 138 L CB -1.452 40.496 42.059 -0.185 0.000 0.894 138 L HN 0.447 nan 8.230 nan 0.000 0.432 139 P HA -0.130 nan 4.420 nan 0.000 0.216 139 P C 1.583 178.956 177.300 0.123 0.000 1.150 139 P CA 1.643 64.813 63.100 0.117 0.000 0.837 139 P CB -0.192 31.691 31.700 0.306 0.000 0.786 140 G N -1.226 107.587 108.800 0.023 0.000 2.448 140 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 140 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 140 G C 1.117 176.144 174.900 0.213 0.000 1.127 140 G CA 0.258 45.404 45.100 0.077 0.000 0.766 140 G HN 0.120 nan 8.290 nan 0.000 0.552 141 F N 1.991 121.986 119.950 0.074 0.000 2.269 141 F HA -0.021 4.506 4.527 0.000 0.000 0.301 141 F C 2.721 178.558 175.800 0.061 0.000 1.082 141 F CA 0.859 58.897 58.000 0.062 0.000 1.360 141 F CB -0.486 38.546 39.000 0.053 0.000 1.041 141 F HN 0.270 nan 8.300 nan 0.000 0.512 142 S N -1.426 114.428 115.700 0.257 0.000 2.575 142 S HA 0.481 4.951 4.470 0.000 0.000 0.237 142 S C 1.497 176.180 174.600 0.139 0.000 0.975 142 S CA 0.240 58.540 58.200 0.168 0.000 0.960 142 S CB 0.068 63.350 63.200 0.138 0.000 0.822 142 S HN 0.535 nan 8.310 nan 0.000 0.472 143 G N 0.949 109.842 108.800 0.155 0.000 2.195 143 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 143 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 143 G C -0.050 174.943 174.900 0.155 0.000 0.984 143 G CA -0.165 45.017 45.100 0.137 0.000 0.633 143 G HN 0.522 nan 8.290 nan 0.000 0.525 144 Q N 0.705 120.617 119.800 0.187 0.000 2.324 144 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 144 Q C -0.046 176.194 176.000 0.400 0.000 1.080 144 Q CA 0.377 56.338 55.803 0.264 0.000 0.907 144 Q CB 0.609 29.485 28.738 0.231 0.000 1.274 144 Q HN 0.673 nan 8.270 nan 0.000 0.434 145 N N 2.516 121.430 118.700 0.356 0.000 2.431 145 N HA 0.234 4.974 4.740 0.000 0.000 0.275 145 N C -2.195 173.442 175.510 0.211 0.000 1.091 145 N CA -1.161 52.011 53.050 0.202 0.000 0.922 145 N CB 1.846 40.398 38.487 0.108 0.000 1.666 145 N HN 0.036 nan 8.380 nan 0.000 0.484 146 P HA -0.078 nan 4.420 nan 0.000 0.225 146 P C 0.700 178.046 177.300 0.078 0.000 1.148 146 P CA 0.938 64.132 63.100 0.157 0.000 0.779 146 P CB 0.345 32.071 31.700 0.044 0.000 0.780 147 L N -1.303 119.914 121.223 -0.010 0.000 2.558 147 L HA 0.149 4.489 4.340 0.000 0.000 0.225 147 L C 1.718 178.564 176.870 -0.039 0.000 1.128 147 L CA -0.293 54.488 54.840 -0.100 0.000 0.868 147 L CB -0.490 41.450 42.059 -0.199 0.000 1.006 147 L HN -0.085 nan 8.230 nan 0.000 0.454 148 R N 1.379 121.900 120.500 0.036 0.000 2.585 148 R HA 0.334 4.674 4.340 0.000 0.000 0.275 148 R C 0.212 176.520 176.300 0.014 0.000 1.018 148 R CA 1.028 57.153 56.100 0.042 0.000 1.072 148 R CB 0.253 30.606 30.300 0.088 0.000 0.953 148 R HN 0.235 nan 8.270 nan 0.000 0.419 149 G N 4.011 112.808 108.800 -0.005 0.000 2.408 149 G HA2 -0.119 3.841 3.960 0.000 0.000 0.682 149 G HA3 -0.119 3.841 3.960 0.000 0.000 0.682 149 G C -2.746 172.135 174.900 -0.031 0.000 1.303 149 G CA -0.877 44.208 45.100 -0.025 0.000 0.966 149 G HN 0.589 nan 8.290 nan 0.000 0.560 150 P HA 0.241 nan 4.420 nan 0.000 0.267 150 P C -0.193 177.091 177.300 -0.027 0.000 1.200 150 P CA -0.161 62.920 63.100 -0.031 0.000 0.772 150 P CB 0.547 32.234 31.700 -0.022 0.000 0.855 151 N N 1.539 120.211 118.700 -0.046 0.000 2.514 151 N HA 0.083 4.823 4.740 0.000 0.000 0.277 151 N C -0.338 175.186 175.510 0.023 0.000 1.126 151 N CA -0.272 52.766 53.050 -0.021 0.000 0.978 151 N CB 0.458 38.912 38.487 -0.056 0.000 1.106 151 N HN 0.276 nan 8.380 nan 0.000 0.461 152 E N 2.607 122.868 120.200 0.101 0.000 1.993 152 E HA 0.090 4.440 4.350 0.000 0.000 0.271 152 E C 0.226 176.845 176.600 0.032 0.000 1.008 152 E CA -0.067 56.380 56.400 0.078 0.000 0.814 152 E CB 0.160 29.990 29.700 0.218 0.000 1.098 152 E HN 0.574 nan 8.360 nan 0.000 0.407 153 E N 3.538 123.699 120.200 -0.066 0.000 2.130 153 E HA -0.257 4.093 4.350 0.000 0.000 0.196 153 E C 1.264 177.757 176.600 -0.179 0.000 0.998 153 E CA 0.978 57.320 56.400 -0.097 0.000 0.806 153 E CB -0.001 29.632 29.700 -0.111 0.000 0.738 153 E HN 0.514 nan 8.360 nan 0.000 0.459 154 R N -0.516 119.773 120.500 -0.353 0.000 2.303 154 R HA -0.119 4.221 4.340 0.000 0.000 0.225 154 R C 1.562 177.601 176.300 -0.435 0.000 1.114 154 R CA 0.958 56.744 56.100 -0.523 0.000 1.007 154 R CB -0.043 29.613 30.300 -1.074 0.000 0.861 154 R HN 0.150 nan 8.270 nan 0.000 0.471 155 F N -1.568 118.324 119.950 -0.097 0.000 2.419 155 F HA 0.336 4.863 4.527 0.000 0.000 0.283 155 F C 1.399 177.003 175.800 -0.325 0.000 1.044 155 F CA 0.666 58.602 58.000 -0.107 0.000 1.376 155 F CB 0.123 39.120 39.000 -0.004 0.000 1.131 155 F HN -0.008 nan 8.300 nan 0.000 0.585 156 G N -0.704 107.926 108.800 -0.282 0.000 2.554 156 G HA2 0.468 4.428 3.960 0.000 0.000 0.306 156 G HA3 0.468 4.428 3.960 0.000 0.000 0.306 156 G C -1.552 173.203 174.900 -0.242 0.000 1.320 156 G CA -0.171 44.558 45.100 -0.617 0.000 0.800 156 G HN 0.141 nan 8.290 nan 0.000 0.481 157 V N -1.470 118.367 119.914 -0.129 0.000 3.036 157 V HA 0.677 4.797 4.120 0.000 0.000 0.308 157 V C 1.829 177.977 176.094 0.090 0.000 1.070 157 V CA -0.085 62.227 62.300 0.019 0.000 1.056 157 V CB 1.476 33.314 31.823 0.026 0.000 1.084 157 V HN 0.844 nan 8.190 nan 0.000 0.471 158 R N 1.919 122.366 120.500 -0.090 0.000 2.083 158 R HA 0.013 4.353 4.340 0.000 0.000 0.237 158 R C 0.432 176.461 176.300 -0.452 0.000 1.137 158 R CA 1.737 57.605 56.100 -0.386 0.000 0.951 158 R CB -0.850 29.001 30.300 -0.748 0.000 0.851 158 R HN 0.763 nan 8.270 nan 0.000 0.434 159 F N 2.748 122.747 119.950 0.081 0.000 2.449 159 F HA 0.415 4.942 4.527 0.000 0.000 0.344 159 F C -1.910 173.936 175.800 0.077 0.000 1.180 159 F CA -2.619 55.423 58.000 0.069 0.000 1.209 159 F CB 0.888 39.917 39.000 0.048 0.000 1.440 159 F HN -0.001 nan 8.300 nan 0.000 0.526 160 P HA 0.295 nan 4.420 nan 0.000 0.271 160 P C -0.307 177.075 177.300 0.136 0.000 1.216 160 P CA -0.141 63.063 63.100 0.174 0.000 0.776 160 P CB 1.428 33.250 31.700 0.203 0.000 0.881 161 A N 2.983 125.860 122.820 0.094 0.000 2.351 161 A HA 0.398 4.718 4.320 0.000 0.000 0.257 161 A C 0.686 178.296 177.584 0.044 0.000 1.087 161 A CA -0.169 51.907 52.037 0.066 0.000 0.798 161 A CB 0.241 19.267 19.000 0.043 0.000 1.033 161 A HN 0.560 nan 8.150 nan 0.000 0.488 162 M N 1.252 120.871 119.600 0.032 0.000 2.268 162 M HA 0.082 4.562 4.480 0.000 0.000 0.355 162 M C 1.710 177.987 176.300 -0.038 0.000 0.938 162 M CA 0.759 56.058 55.300 -0.002 0.000 1.025 162 M CB -0.340 32.290 32.600 0.049 0.000 1.773 162 M HN 0.862 nan 8.290 nan 0.000 0.613 163 S N 0.100 115.796 115.700 -0.007 0.000 2.419 163 S HA -0.088 4.382 4.470 0.000 0.000 0.233 163 S C 0.780 175.376 174.600 -0.006 0.000 1.016 163 S CA 1.481 59.679 58.200 -0.004 0.000 0.974 163 S CB -0.614 62.593 63.200 0.012 0.000 0.786 163 S HN 0.562 nan 8.310 nan 0.000 0.492 164 D N 0.563 120.953 120.400 -0.017 0.000 2.892 164 D HA 0.623 5.263 4.640 0.000 0.000 0.291 164 D C 0.998 177.263 176.300 -0.059 0.000 1.341 164 D CA 0.057 54.050 54.000 -0.012 0.000 0.844 164 D CB 0.211 41.009 40.800 -0.004 0.000 1.093 164 D HN 0.315 nan 8.370 nan 0.000 0.480 165 A N -0.154 122.585 122.820 -0.136 0.000 1.930 165 A HA -0.074 4.246 4.320 0.000 0.000 0.217 165 A C 0.256 177.563 177.584 -0.462 0.000 1.175 165 A CA 0.638 52.475 52.037 -0.333 0.000 0.627 165 A CB -0.648 18.039 19.000 -0.521 0.000 0.815 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 Y N 1.024 121.307 120.300 -0.029 0.000 2.594 166 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 166 Y C 0.068 175.972 175.900 0.006 0.000 1.010 166 Y CA -1.623 56.474 58.100 -0.006 0.000 1.270 166 Y CB -0.210 38.235 38.460 -0.025 0.000 1.125 166 Y HN 0.286 nan 8.280 nan 0.000 0.513 167 D N 2.264 122.718 120.400 0.090 0.000 2.923 167 D HA -0.134 4.506 4.640 0.000 0.000 0.220 167 D C 1.113 177.439 176.300 0.043 0.000 1.099 167 D CA 0.773 54.803 54.000 0.050 0.000 0.807 167 D CB 0.832 41.656 40.800 0.041 0.000 1.155 167 D HN 0.569 nan 8.370 nan 0.000 0.524 168 R N 2.523 123.041 120.500 0.029 0.000 2.066 168 R HA -0.100 4.240 4.340 0.000 0.000 0.232 168 R C 1.390 177.695 176.300 0.008 0.000 1.131 168 R CA 1.387 57.505 56.100 0.029 0.000 0.955 168 R CB -0.051 30.265 30.300 0.027 0.000 0.851 168 R HN 0.561 nan 8.270 nan 0.000 0.432 169 D N 0.499 120.891 120.400 -0.012 0.000 2.117 169 D HA -0.184 4.456 4.640 0.000 0.000 0.197 169 D C 1.724 177.979 176.300 -0.074 0.000 0.987 169 D CA 1.234 55.217 54.000 -0.029 0.000 0.829 169 D CB -0.131 40.650 40.800 -0.033 0.000 0.961 169 D HN 0.053 nan 8.370 nan 0.000 0.460 170 M N 0.401 119.918 119.600 -0.139 0.000 2.229 170 M HA -0.041 4.439 4.480 0.000 0.000 0.264 170 M C 1.872 178.029 176.300 -0.240 0.000 1.063 170 M CA 1.195 56.305 55.300 -0.316 0.000 1.114 170 M CB 0.000 32.244 32.600 -0.593 0.000 1.387 170 M HN -0.175 nan 8.290 nan 0.000 0.420 171 R N -1.174 119.270 120.500 -0.094 0.000 2.115 171 R HA -0.129 4.211 4.340 0.000 0.000 0.230 171 R C 2.148 178.500 176.300 0.086 0.000 1.111 171 R CA 1.441 57.533 56.100 -0.013 0.000 0.976 171 R CB -0.221 30.112 30.300 0.055 0.000 0.870 171 R HN 0.428 nan 8.270 nan 0.000 0.445 172 Q N 0.383 120.235 119.800 0.087 0.000 2.049 172 Q HA -0.081 4.260 4.340 0.000 0.000 0.198 172 Q C 1.731 177.799 176.000 0.113 0.000 0.971 172 Q CA 1.459 57.346 55.803 0.139 0.000 0.833 172 Q CB 0.165 28.946 28.738 0.072 0.000 0.896 172 Q HN 0.165 nan 8.270 nan 0.000 0.434 173 K N -0.001 120.413 120.400 0.022 0.000 2.209 173 K HA -0.082 4.238 4.320 0.000 0.000 0.204 173 K C 1.957 178.574 176.600 0.028 0.000 1.048 173 K CA 1.018 57.306 56.287 0.002 0.000 0.940 173 K CB -0.116 32.339 32.500 -0.075 0.000 0.729 173 K HN 0.168 nan 8.250 nan 0.000 0.451 174 A N 1.164 123.996 122.820 0.019 0.000 1.930 174 A HA -0.159 4.161 4.320 0.000 0.000 0.217 174 A C 1.788 179.546 177.584 0.290 0.000 1.175 174 A CA 1.162 53.274 52.037 0.125 0.000 0.627 174 A CB -0.502 18.592 19.000 0.157 0.000 0.815 174 A HN 0.245 nan 8.150 nan 0.000 0.443 175 H N 0.160 119.377 119.070 0.245 0.000 2.326 175 H HA -0.053 4.503 4.556 0.000 0.000 0.301 175 H C 2.602 178.091 175.328 0.268 0.000 1.081 175 H CA 1.572 57.759 56.048 0.232 0.000 1.334 175 H CB -0.424 29.411 29.762 0.122 0.000 1.385 175 H HN 0.486 nan 8.280 nan 0.000 0.504 176 S N 0.065 115.951 115.700 0.309 0.000 2.414 176 S HA -0.236 4.234 4.470 0.000 0.000 0.225 176 S C 2.250 176.987 174.600 0.229 0.000 1.041 176 S CA 2.144 60.468 58.200 0.208 0.000 1.114 176 S CB -0.897 62.378 63.200 0.126 0.000 1.064 176 S HN 0.488 nan 8.310 nan 0.000 0.420 177 T N 0.876 115.550 114.554 0.200 0.000 2.848 177 T HA -0.187 4.163 4.350 0.000 0.000 0.269 177 T C 1.277 176.203 174.700 0.376 0.000 1.081 177 T CA 1.482 63.692 62.100 0.184 0.000 1.125 177 T CB -0.414 68.479 68.868 0.041 0.000 0.848 177 T HN 0.623 nan 8.240 nan 0.000 0.503 178 W N 1.101 122.605 121.300 0.339 0.000 2.518 178 W HA 0.011 4.671 4.660 0.000 0.000 0.273 178 W C 1.858 178.460 176.519 0.139 0.000 1.247 178 W CA 0.569 58.100 57.345 0.310 0.000 1.288 178 W CB -0.094 29.454 29.460 0.148 0.000 1.107 178 W HN 0.305 nan 8.180 nan 0.000 0.586 179 K N 0.496 121.041 120.400 0.243 0.000 1.965 179 K HA -0.195 4.125 4.320 0.000 0.000 0.214 179 K C 1.536 178.137 176.600 0.002 0.000 1.046 179 K CA 1.685 58.032 56.287 0.100 0.000 0.944 179 K CB -0.750 31.826 32.500 0.127 0.000 0.726 179 K HN 0.133 nan 8.250 nan 0.000 0.441 180 Q N 0.971 120.791 119.800 0.033 0.000 2.634 180 Q HA -0.025 4.315 4.340 0.000 0.000 0.222 180 Q C 0.735 176.718 176.000 -0.030 0.000 1.004 180 Q CA 0.618 56.422 55.803 0.001 0.000 0.965 180 Q CB -0.044 28.705 28.738 0.017 0.000 1.586 180 Q HN 0.393 nan 8.270 nan 0.000 0.409 181 M N -0.641 118.901 119.600 -0.097 0.000 2.088 181 M HA 0.164 4.644 4.480 0.000 0.000 0.410 181 M C 0.014 176.171 176.300 -0.240 0.000 0.861 181 M CA 0.471 55.677 55.300 -0.156 0.000 1.102 181 M CB 1.183 33.673 32.600 -0.184 0.000 2.196 181 M HN 0.497 nan 8.290 nan 0.000 0.741 182 G N 3.253 111.924 108.800 -0.214 0.000 2.222 182 G HA2 -0.190 3.770 3.960 0.000 0.000 0.234 182 G HA3 -0.190 3.770 3.960 0.000 0.000 0.234 182 G C -0.711 174.021 174.900 -0.281 0.000 0.698 182 G CA 0.419 45.401 45.100 -0.197 0.000 1.094 182 G HN 0.506 nan 8.290 nan 0.000 0.316 183 E N 0.817 120.792 120.200 -0.374 0.000 2.244 183 E HA 0.337 4.687 4.350 0.000 0.000 0.266 183 E C 0.802 177.331 176.600 -0.118 0.000 0.914 183 E CA -0.992 55.186 56.400 -0.370 0.000 0.794 183 E CB 1.484 30.693 29.700 -0.817 0.000 1.210 183 E HN 0.351 nan 8.360 nan 0.000 0.414 184 Q N 0.778 120.549 119.800 -0.049 0.000 2.389 184 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 184 Q C 0.204 176.249 176.000 0.074 0.000 0.944 184 Q CA 0.619 56.430 55.803 0.012 0.000 0.908 184 Q CB 0.354 29.093 28.738 0.002 0.000 1.002 184 Q HN 0.189 nan 8.270 nan 0.000 0.493 185 R N 0.423 121.011 120.500 0.146 0.000 2.732 185 R HA 0.267 4.607 4.340 0.000 0.000 0.278 185 R C -0.681 175.812 176.300 0.322 0.000 0.976 185 R CA -0.350 55.860 56.100 0.183 0.000 0.963 185 R CB 0.934 31.325 30.300 0.152 0.000 1.150 185 R HN -0.081 nan 8.270 nan 0.000 0.478 186 E N 1.568 121.864 120.200 0.161 0.000 2.392 186 E HA 0.104 4.454 4.350 0.000 0.000 0.259 186 E C -0.541 175.926 176.600 -0.222 0.000 1.108 186 E CA -0.398 56.061 56.400 0.099 0.000 0.916 186 E CB 0.782 30.497 29.700 0.024 0.000 0.989 186 E HN 0.353 nan 8.360 nan 0.000 0.432 187 L N 3.591 124.478 121.223 -0.561 0.000 2.325 187 L HA 0.075 4.415 4.340 0.000 0.000 0.284 187 L C -0.168 176.430 176.870 -0.454 0.000 1.089 187 L CA -0.552 53.666 54.840 -1.036 0.000 0.836 187 L CB 0.350 41.705 42.059 -1.172 0.000 1.184 187 L HN 0.466 nan 8.230 nan 0.000 0.444 188 Q N 4.386 123.898 119.800 -0.479 0.000 2.382 188 Q HA 0.250 4.590 4.340 0.000 0.000 0.229 188 Q C -0.646 175.253 176.000 -0.168 0.000 1.006 188 Q CA 0.105 55.706 55.803 -0.336 0.000 0.916 188 Q CB 1.500 29.784 28.738 -0.757 0.000 1.235 188 Q HN 0.602 nan 8.270 nan 0.000 0.512 189 E N -0.915 119.292 120.200 0.012 0.000 2.321 189 E HA 0.595 4.945 4.350 0.000 0.000 0.281 189 E C -1.267 175.417 176.600 0.140 0.000 0.910 189 E CA -0.357 56.083 56.400 0.067 0.000 0.770 189 E CB 1.442 31.222 29.700 0.135 0.000 1.225 189 E HN 0.736 nan 8.360 nan 0.000 0.417 190 G N 1.365 110.229 108.800 0.106 0.000 2.490 190 G HA2 0.294 4.254 3.960 0.000 0.000 0.308 190 G HA3 0.294 4.254 3.960 0.000 0.000 0.308 190 G C -1.212 173.711 174.900 0.038 0.000 1.286 190 G CA -0.573 44.592 45.100 0.108 0.000 0.825 190 G HN 0.315 nan 8.290 nan 0.000 0.479 191 T N 0.731 115.307 114.554 0.036 0.000 2.771 191 T HA 0.437 4.787 4.350 0.000 0.000 0.291 191 T C -1.108 173.636 174.700 0.073 0.000 0.954 191 T CA 0.161 62.278 62.100 0.029 0.000 1.045 191 T CB 0.847 69.726 68.868 0.018 0.000 0.917 191 T HN 0.430 nan 8.240 nan 0.000 0.484 192 Y N 4.172 124.449 120.300 -0.037 0.000 2.326 192 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 192 Y C -0.407 175.503 175.900 0.017 0.000 1.023 192 Y CA -0.804 57.289 58.100 -0.011 0.000 1.143 192 Y CB 0.825 39.267 38.460 -0.030 0.000 1.183 192 Y HN 0.418 nan 8.280 nan 0.000 0.485 193 V N 9.050 128.707 119.914 -0.427 0.000 2.398 193 V HA 0.416 4.536 4.120 0.000 0.000 0.286 193 V C -0.744 175.039 176.094 -0.518 0.000 1.026 193 V CA -0.803 61.309 62.300 -0.314 0.000 0.868 193 V CB 1.273 32.969 31.823 -0.211 0.000 0.982 193 V HN 0.885 nan 8.190 nan 0.000 0.443 194 M N 7.806 127.271 119.600 -0.226 0.000 2.238 194 M HA 0.556 5.036 4.480 0.000 0.000 0.350 194 M C -1.459 174.799 176.300 -0.070 0.000 1.138 194 M CA -0.395 54.848 55.300 -0.095 0.000 1.040 194 M CB 1.174 33.817 32.600 0.070 0.000 1.639 194 M HN 0.723 nan 8.290 nan 0.000 0.451 195 L N 2.708 123.915 121.223 -0.026 0.000 2.303 195 L HA 0.811 5.151 4.340 0.000 0.000 0.256 195 L C 0.887 177.816 176.870 0.099 0.000 1.034 195 L CA -0.675 54.174 54.840 0.015 0.000 0.832 195 L CB -0.064 41.980 42.059 -0.024 0.000 1.403 195 L HN 0.651 nan 8.230 nan 0.000 0.419 196 G N -0.763 108.103 108.800 0.109 0.000 2.433 196 G HA2 0.367 4.327 3.960 0.000 0.000 0.216 196 G HA3 0.367 4.327 3.960 0.000 0.000 0.216 196 G C 0.749 175.774 174.900 0.208 0.000 1.186 196 G CA 0.910 46.103 45.100 0.155 0.000 0.779 196 G HN 1.492 nan 8.290 nan 0.000 0.543 197 G N -0.228 108.651 108.800 0.132 0.000 2.698 197 G HA2 -0.058 3.902 3.960 0.000 0.000 0.225 197 G HA3 -0.058 3.902 3.960 0.000 0.000 0.225 197 G C -1.231 173.721 174.900 0.085 0.000 1.345 197 G CA 0.179 45.340 45.100 0.102 0.000 0.871 197 G HN 0.495 nan 8.290 nan 0.000 0.540 198 P HA 0.125 nan 4.420 nan 0.000 0.261 198 P C 0.554 177.825 177.300 -0.048 0.000 1.268 198 P CA 0.439 63.410 63.100 -0.214 0.000 0.833 198 P CB -0.327 31.088 31.700 -0.475 0.000 1.231 199 N N -0.121 118.594 118.700 0.024 0.000 2.444 199 N HA 0.094 4.834 4.740 0.000 0.000 0.255 199 N C -0.403 175.269 175.510 0.270 0.000 1.255 199 N CA -0.367 52.732 53.050 0.081 0.000 0.933 199 N CB 0.076 38.589 38.487 0.042 0.000 1.143 199 N HN -0.262 nan 8.380 nan 0.000 0.453 200 F N 0.074 119.986 119.950 -0.064 0.000 2.370 200 F HA 0.312 4.839 4.527 0.000 0.000 0.319 200 F C 0.895 176.674 175.800 -0.034 0.000 1.129 200 F CA -1.114 56.858 58.000 -0.048 0.000 1.109 200 F CB 0.360 39.335 39.000 -0.043 0.000 1.262 200 F HN 0.500 nan 8.300 nan 0.000 0.534 201 E N -0.222 120.013 120.200 0.059 0.000 2.418 201 E HA 0.210 4.560 4.350 0.000 0.000 0.261 201 E C 0.151 176.772 176.600 0.035 0.000 1.070 201 E CA -0.078 56.331 56.400 0.015 0.000 0.931 201 E CB 0.162 29.834 29.700 -0.046 0.000 0.954 201 E HN 0.570 nan 8.360 nan 0.000 0.439 202 T N -1.961 112.605 114.554 0.019 0.000 2.847 202 T HA 0.183 4.533 4.350 0.000 0.000 0.279 202 T C 1.201 175.906 174.700 0.007 0.000 0.984 202 T CA -0.830 61.280 62.100 0.018 0.000 0.988 202 T CB 0.794 69.670 68.868 0.013 0.000 1.040 202 T HN 0.121 nan 8.240 nan 0.000 0.528 203 V N 1.368 121.286 119.914 0.007 0.000 2.343 203 V HA -0.103 4.017 4.120 0.000 0.000 0.247 203 V C 3.095 179.186 176.094 -0.005 0.000 1.051 203 V CA 2.297 64.597 62.300 0.001 0.000 1.036 203 V CB -1.599 30.225 31.823 0.002 0.000 0.654 203 V HN 1.076 nan 8.190 nan 0.000 0.451 204 A N -0.305 122.513 122.820 -0.002 0.000 1.908 204 A HA -0.276 4.044 4.320 0.000 0.000 0.218 204 A C 2.142 179.722 177.584 -0.007 0.000 1.181 204 A CA 2.083 54.118 52.037 -0.003 0.000 0.627 204 A CB -0.481 18.519 19.000 0.000 0.000 0.818 204 A HN 0.649 nan 8.150 nan 0.000 0.445 205 E N -0.817 119.379 120.200 -0.007 0.000 2.051 205 E HA -0.190 4.160 4.350 0.000 0.000 0.192 205 E C 2.117 178.701 176.600 -0.026 0.000 0.991 205 E CA 1.336 57.728 56.400 -0.013 0.000 0.799 205 E CB -0.442 29.251 29.700 -0.012 0.000 0.748 205 E HN 0.680 nan 8.360 nan 0.000 0.449 206 C N 0.710 119.992 119.300 -0.031 0.000 2.398 206 C HA -0.156 4.304 4.460 0.000 0.000 0.276 206 C C 2.611 177.575 174.990 -0.043 0.000 1.222 206 C CA 0.830 59.821 59.018 -0.045 0.000 1.746 206 C CB -0.949 26.768 27.740 -0.039 0.000 2.039 206 C HN 0.390 nan 8.230 nan 0.000 0.470 207 R N 0.321 120.803 120.500 -0.030 0.000 2.073 207 R HA -0.124 4.216 4.340 0.000 0.000 0.234 207 R C 2.262 178.547 176.300 -0.025 0.000 1.134 207 R CA 1.414 57.498 56.100 -0.028 0.000 0.952 207 R CB -0.634 29.655 30.300 -0.019 0.000 0.850 207 R HN 0.579 nan 8.270 nan 0.000 0.433 208 L N 1.071 122.283 121.223 -0.018 0.000 2.012 208 L HA -0.219 4.121 4.340 0.000 0.000 0.210 208 L C 2.079 178.940 176.870 -0.015 0.000 1.073 208 L CA 1.547 56.380 54.840 -0.010 0.000 0.748 208 L CB -0.205 41.852 42.059 -0.002 0.000 0.891 208 L HN 0.219 nan 8.230 nan 0.000 0.431 209 L N -0.437 120.768 121.223 -0.030 0.000 2.046 209 L HA -0.217 4.123 4.340 0.000 0.000 0.208 209 L C 2.838 179.676 176.870 -0.053 0.000 1.077 209 L CA 1.150 55.963 54.840 -0.044 0.000 0.747 209 L CB -0.539 41.477 42.059 -0.072 0.000 0.896 209 L HN 0.306 nan 8.230 nan 0.000 0.432 210 R N 0.837 121.301 120.500 -0.060 0.000 2.081 210 R HA -0.133 4.207 4.340 0.000 0.000 0.235 210 R C 1.888 178.158 176.300 -0.050 0.000 1.131 210 R CA 1.532 57.589 56.100 -0.071 0.000 0.960 210 R CB -0.558 29.697 30.300 -0.075 0.000 0.856 210 R HN 0.307 nan 8.270 nan 0.000 0.436 211 N N 0.041 118.721 118.700 -0.032 0.000 2.453 211 N HA -0.095 4.645 4.740 0.000 0.000 0.183 211 N C 0.846 176.353 175.510 -0.006 0.000 1.041 211 N CA 0.608 53.647 53.050 -0.019 0.000 0.900 211 N CB -0.013 38.467 38.487 -0.012 0.000 0.961 211 N HN 0.158 nan 8.380 nan 0.000 0.443 212 L N -0.158 121.064 121.223 -0.001 0.000 2.552 212 L HA 0.127 4.467 4.340 0.000 0.000 0.227 212 L C 1.431 178.310 176.870 0.016 0.000 1.146 212 L CA 0.637 55.491 54.840 0.023 0.000 0.858 212 L CB -0.834 41.250 42.059 0.041 0.000 0.969 212 L HN 0.301 nan 8.230 nan 0.000 0.451 213 G N -1.701 107.093 108.800 -0.010 0.000 2.134 213 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 213 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 213 G C 0.434 175.315 174.900 -0.033 0.000 0.993 213 G CA -0.003 45.086 45.100 -0.017 0.000 0.669 213 G HN 0.637 nan 8.290 nan 0.000 0.519 214 A N -0.221 122.568 122.820 -0.051 0.000 2.316 214 A HA 0.676 4.996 4.320 0.000 0.000 0.284 214 A C 0.911 178.423 177.584 -0.120 0.000 1.115 214 A CA 0.426 52.419 52.037 -0.075 0.000 0.812 214 A CB 0.570 19.511 19.000 -0.098 0.000 1.064 214 A HN 0.138 nan 8.150 nan 0.000 0.489 215 D N 0.203 120.531 120.400 -0.121 0.000 2.422 215 D HA 0.334 4.974 4.640 0.000 0.000 0.218 215 D C 0.373 176.568 176.300 -0.175 0.000 1.047 215 D CA 1.308 55.169 54.000 -0.231 0.000 0.885 215 D CB 0.653 41.353 40.800 -0.165 0.000 1.035 215 D HN 0.670 nan 8.370 nan 0.000 0.502 216 A N 0.936 123.719 122.820 -0.060 0.000 2.488 216 A HA 0.557 4.877 4.320 0.000 0.000 0.298 216 A C -0.691 176.746 177.584 -0.245 0.000 1.044 216 A CA -0.670 51.349 52.037 -0.030 0.000 0.693 216 A CB 1.696 20.806 19.000 0.184 0.000 1.272 216 A HN -0.080 nan 8.150 nan 0.000 0.402 217 V N -0.067 119.686 119.914 -0.268 0.000 2.581 217 V HA 1.026 5.146 4.120 0.000 0.000 0.303 217 V C 0.393 176.259 176.094 -0.380 0.000 1.041 217 V CA 0.137 62.190 62.300 -0.413 0.000 0.907 217 V CB 1.037 32.686 31.823 -0.290 0.000 0.994 217 V HN 1.790 nan 8.190 nan 0.000 0.442 218 G N 2.407 110.934 108.800 -0.455 0.000 2.663 218 G HA2 0.590 4.550 3.960 0.000 0.000 0.299 218 G HA3 0.590 4.550 3.960 0.000 0.000 0.299 218 G C -0.869 174.074 174.900 0.072 0.000 1.372 218 G CA -0.896 44.171 45.100 -0.056 0.000 0.781 218 G HN 0.657 nan 8.290 nan 0.000 0.491 219 M N 1.462 121.221 119.600 0.265 0.000 2.869 219 M HA 0.382 4.862 4.480 0.000 0.000 0.353 219 M C 0.339 176.882 176.300 0.406 0.000 1.224 219 M CA -0.381 55.120 55.300 0.335 0.000 0.917 219 M CB 0.659 33.526 32.600 0.444 0.000 1.322 219 M HN 0.622 nan 8.290 nan 0.000 0.516 220 S N -2.720 113.192 115.700 0.354 0.000 2.815 220 S HA 0.642 5.112 4.470 0.000 0.000 0.296 220 S C 0.477 175.113 174.600 0.061 0.000 1.224 220 S CA 0.214 58.521 58.200 0.178 0.000 0.938 220 S CB 1.554 64.808 63.200 0.091 0.000 1.285 220 S HN 0.259 nan 8.310 nan 0.000 0.549 221 T N 0.112 114.615 114.554 -0.087 0.000 12.655 221 T HA -0.277 4.073 4.350 0.000 0.000 0.417 221 T C 1.397 175.998 174.700 -0.166 0.000 1.457 221 T CA 1.742 63.742 62.100 -0.167 0.000 2.398 221 T CB -2.261 66.406 68.868 -0.336 0.000 2.819 221 T HN 1.125 nan 8.240 nan 0.000 0.750 222 V N 2.927 122.741 119.914 -0.166 0.000 2.317 222 V HA -0.189 3.931 4.120 0.000 0.000 0.251 222 V C -0.180 175.706 176.094 -0.346 0.000 1.065 222 V CA 2.853 64.968 62.300 -0.308 0.000 1.049 222 V CB -1.614 29.956 31.823 -0.422 0.000 0.651 222 V HN 0.455 nan 8.190 nan 0.000 0.450 223 P HA -0.121 nan 4.420 nan 0.000 0.216 223 P C 1.559 178.697 177.300 -0.270 0.000 1.153 223 P CA 1.313 64.121 63.100 -0.485 0.000 0.848 223 P CB 0.015 31.288 31.700 -0.712 0.000 0.787 224 E N -0.742 119.334 120.200 -0.208 0.000 2.077 224 E HA -0.120 4.230 4.350 0.000 0.000 0.193 224 E C 1.998 178.525 176.600 -0.123 0.000 0.989 224 E CA 1.006 57.317 56.400 -0.148 0.000 0.800 224 E CB -1.094 28.530 29.700 -0.126 0.000 0.746 224 E HN -0.008 nan 8.360 nan 0.000 0.452 225 V N 0.830 120.675 119.914 -0.115 0.000 2.358 225 V HA -0.236 3.884 4.120 0.000 0.000 0.246 225 V C 2.146 178.191 176.094 -0.082 0.000 1.047 225 V CA 1.481 63.722 62.300 -0.098 0.000 1.035 225 V CB -0.390 31.400 31.823 -0.055 0.000 0.658 225 V HN 0.271 nan 8.190 nan 0.000 0.452 226 I N -0.329 120.195 120.570 -0.076 0.000 2.208 226 I HA -0.221 3.949 4.170 0.000 0.000 0.245 226 I C 2.322 178.418 176.117 -0.037 0.000 1.097 226 I CA 1.305 62.580 61.300 -0.042 0.000 1.363 226 I CB -0.309 37.641 38.000 -0.083 0.000 1.051 226 I HN 0.151 nan 8.210 nan 0.000 0.413 227 V N 0.748 120.615 119.914 -0.078 0.000 2.358 227 V HA -0.244 3.876 4.120 0.000 0.000 0.246 227 V C 2.659 178.723 176.094 -0.050 0.000 1.047 227 V CA 1.798 64.054 62.300 -0.073 0.000 1.035 227 V CB -0.969 30.773 31.823 -0.134 0.000 0.658 227 V HN 0.478 nan 8.190 nan 0.000 0.452 228 A N 0.140 122.919 122.820 -0.069 0.000 1.865 228 A HA -0.207 4.113 4.320 0.000 0.000 0.217 228 A C 2.365 179.927 177.584 -0.036 0.000 1.191 228 A CA 1.604 53.608 52.037 -0.056 0.000 0.623 228 A CB -0.474 18.491 19.000 -0.058 0.000 0.826 228 A HN 0.382 nan 8.150 nan 0.000 0.444 229 R N -0.789 119.688 120.500 -0.038 0.000 2.081 229 R HA -0.136 4.204 4.340 0.000 0.000 0.235 229 R C 2.162 178.470 176.300 0.013 0.000 1.131 229 R CA 1.577 57.660 56.100 -0.028 0.000 0.960 229 R CB -1.310 28.963 30.300 -0.044 0.000 0.856 229 R HN 0.864 nan 8.270 nan 0.000 0.436 230 H N 0.548 119.590 119.070 -0.047 0.000 2.387 230 H HA -0.131 4.425 4.556 0.000 0.000 0.299 230 H C 1.368 176.691 175.328 -0.007 0.000 1.099 230 H CA 1.917 57.949 56.048 -0.027 0.000 1.315 230 H CB 0.213 29.951 29.762 -0.041 0.000 1.380 230 H HN 0.352 nan 8.280 nan 0.000 0.513 231 C N -0.735 118.523 119.300 -0.070 0.000 2.693 231 C HA 0.571 5.031 4.460 0.000 0.000 0.286 231 C C 1.596 176.566 174.990 -0.032 0.000 1.277 231 C CA 0.252 59.230 59.018 -0.067 0.000 1.705 231 C CB -0.595 27.143 27.740 -0.004 0.000 1.879 231 C HN 0.741 nan 8.230 nan 0.000 0.607 232 G N 0.934 109.707 108.800 -0.045 0.000 2.132 232 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 232 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 232 G C -0.246 174.650 174.900 -0.008 0.000 0.989 232 G CA 0.179 45.264 45.100 -0.025 0.000 0.676 232 G HN 0.644 nan 8.290 nan 0.000 0.522 233 L N 0.088 121.306 121.223 -0.008 0.000 2.375 233 L HA 0.545 4.885 4.340 0.000 0.000 0.271 233 L C 1.285 178.151 176.870 -0.006 0.000 1.107 233 L CA -0.976 53.866 54.840 0.003 0.000 0.806 233 L CB 1.050 43.113 42.059 0.006 0.000 1.146 233 L HN 0.301 nan 8.230 nan 0.000 0.447 234 R N 1.469 121.978 120.500 0.015 0.000 2.531 234 R HA 0.657 4.997 4.340 0.000 0.000 0.273 234 R C -1.453 174.872 176.300 0.041 0.000 1.070 234 R CA -0.402 55.715 56.100 0.028 0.000 1.112 234 R CB 1.209 31.542 30.300 0.056 0.000 1.049 234 R HN 0.440 nan 8.270 nan 0.000 0.508 235 V N 4.344 124.289 119.914 0.051 0.000 2.932 235 V HA 0.568 4.688 4.120 0.000 0.000 0.307 235 V C -1.146 175.065 176.094 0.194 0.000 1.147 235 V CA -0.712 61.611 62.300 0.037 0.000 0.951 235 V CB 1.719 33.458 31.823 -0.140 0.000 1.031 235 V HN 0.846 nan 8.190 nan 0.000 0.426 236 F N 1.054 120.986 119.950 -0.029 0.000 2.719 236 F HA 1.009 5.536 4.527 0.000 0.000 0.309 236 F C -0.242 175.450 175.800 -0.180 0.000 1.138 236 F CA -0.120 57.855 58.000 -0.041 0.000 0.943 236 F CB 1.687 40.628 39.000 -0.099 0.000 1.304 236 F HN 0.905 nan 8.300 nan 0.000 0.445 237 G N 0.607 109.131 108.800 -0.460 0.000 2.550 237 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 237 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 237 G C -2.506 171.792 174.900 -1.002 0.000 1.402 237 G CA -0.974 43.690 45.100 -0.727 0.000 0.784 237 G HN 0.715 nan 8.290 nan 0.000 0.482 238 F N -0.520 119.404 119.950 -0.043 0.000 2.626 238 F HA 0.775 5.302 4.527 0.000 0.000 0.311 238 F C 0.253 176.020 175.800 -0.054 0.000 1.088 238 F CA -0.991 56.992 58.000 -0.029 0.000 0.949 238 F CB 2.381 41.398 39.000 0.029 0.000 1.322 238 F HN 0.381 nan 8.300 nan 0.000 0.461 239 S N 1.653 117.438 115.700 0.142 0.000 2.501 239 S HA 0.635 5.105 4.470 0.000 0.000 0.301 239 S C -1.168 173.492 174.600 0.100 0.000 1.096 239 S CA -0.678 57.592 58.200 0.117 0.000 1.063 239 S CB 1.650 64.957 63.200 0.177 0.000 1.042 239 S HN 0.635 nan 8.310 nan 0.000 0.494 240 L N 4.218 125.495 121.223 0.091 0.000 2.276 240 L HA 0.485 4.825 4.340 0.000 0.000 0.286 240 L C -0.992 175.916 176.870 0.063 0.000 1.024 240 L CA -0.872 53.999 54.840 0.051 0.000 0.826 240 L CB 0.363 42.456 42.059 0.057 0.000 1.211 240 L HN 0.535 nan 8.230 nan 0.000 0.422 241 I N 5.156 125.747 120.570 0.034 0.000 2.453 241 I HA -0.026 4.144 4.170 0.000 0.000 0.300 241 I C 1.726 177.884 176.117 0.069 0.000 1.159 241 I CA 0.336 61.679 61.300 0.072 0.000 1.379 241 I CB -0.008 38.037 38.000 0.075 0.000 1.460 241 I HN 0.657 nan 8.210 nan 0.000 0.601 242 T N 2.227 116.831 114.554 0.083 0.000 3.148 242 T HA 0.067 4.417 4.350 0.000 0.000 0.253 242 T C 0.460 175.213 174.700 0.089 0.000 1.134 242 T CA -0.020 62.130 62.100 0.083 0.000 1.051 242 T CB -0.446 68.480 68.868 0.096 0.000 0.959 242 T HN 0.697 nan 8.240 nan 0.000 0.525 243 N N -1.060 117.695 118.700 0.092 0.000 3.043 243 N HA 0.330 5.070 4.740 0.000 0.000 0.243 243 N C -2.065 173.494 175.510 0.081 0.000 1.347 243 N CA -1.245 51.860 53.050 0.092 0.000 0.896 243 N CB 1.245 39.807 38.487 0.126 0.000 1.501 243 N HN -0.042 nan 8.380 nan 0.000 0.504 244 K N 1.060 121.504 120.400 0.072 0.000 2.235 244 K HA 0.459 4.779 4.320 0.000 0.000 0.266 244 K C -0.216 176.409 176.600 0.042 0.000 0.980 244 K CA -1.025 55.296 56.287 0.057 0.000 0.849 244 K CB 2.118 34.652 32.500 0.057 0.000 1.098 244 K HN 0.519 nan 8.250 nan 0.000 0.445 245 V N 1.243 121.165 119.914 0.014 0.000 2.924 245 V HA 0.191 4.311 4.120 0.000 0.000 0.305 245 V C 0.384 176.486 176.094 0.012 0.000 1.073 245 V CA -0.600 61.704 62.300 0.007 0.000 1.098 245 V CB 0.388 32.188 31.823 -0.038 0.000 1.000 245 V HN 0.534 nan 8.190 nan 0.000 0.484 246 I N 6.097 126.681 120.570 0.023 0.000 2.460 246 I HA 0.099 4.269 4.170 0.000 0.000 0.297 246 I C 1.027 177.146 176.117 0.004 0.000 1.139 246 I CA 0.292 61.603 61.300 0.019 0.000 1.340 246 I CB 0.434 38.451 38.000 0.029 0.000 1.444 246 I HN 0.750 nan 8.210 nan 0.000 0.557 247 M N 3.612 123.210 119.600 -0.003 0.000 2.618 247 M HA 0.022 4.502 4.480 0.000 0.000 0.240 247 M C -0.057 176.239 176.300 -0.007 0.000 1.123 247 M CA 0.621 55.914 55.300 -0.012 0.000 1.060 247 M CB -0.840 31.748 32.600 -0.020 0.000 1.535 247 M HN 0.524 nan 8.290 nan 0.000 0.507 267 A N 0.444 123.280 122.820 0.028 0.000 2.460 267 A HA 0.720 5.040 4.320 0.000 0.000 0.258 267 A C 1.299 178.902 177.584 0.031 0.000 1.300 267 A CA 0.818 52.872 52.037 0.028 0.000 0.913 267 A CB -0.161 18.857 19.000 0.029 0.000 1.031 267 A HN 0.492 nan 8.150 nan 0.000 0.512 268 A N 0.246 123.085 122.820 0.032 0.000 1.968 268 A HA -0.088 4.232 4.320 0.000 0.000 0.217 268 A C 2.137 179.740 177.584 0.032 0.000 1.169 268 A CA 1.471 53.529 52.037 0.035 0.000 0.638 268 A CB -0.232 18.792 19.000 0.039 0.000 0.812 268 A HN 0.583 nan 8.150 nan 0.000 0.446 269 Q N 0.843 120.659 119.800 0.027 0.000 2.123 269 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 269 Q C 1.815 177.831 176.000 0.027 0.000 0.966 269 Q CA 1.829 57.646 55.803 0.022 0.000 0.845 269 Q CB -0.664 28.082 28.738 0.014 0.000 0.907 269 Q HN 0.690 nan 8.270 nan 0.000 0.439 270 K N 0.964 121.380 120.400 0.027 0.000 1.969 270 K HA -0.127 4.193 4.320 0.000 0.000 0.216 270 K C 2.357 179.002 176.600 0.076 0.000 1.048 270 K CA 1.439 57.746 56.287 0.034 0.000 0.948 270 K CB -0.417 32.105 32.500 0.036 0.000 0.726 270 K HN 0.274 nan 8.250 nan 0.000 0.442 271 L N 1.223 122.484 121.223 0.063 0.000 2.089 271 L HA -0.275 4.065 4.340 0.000 0.000 0.213 271 L C 2.297 179.206 176.870 0.066 0.000 1.079 271 L CA 1.712 56.582 54.840 0.050 0.000 0.758 271 L CB -0.234 41.831 42.059 0.011 0.000 0.891 271 L HN 0.409 nan 8.230 nan 0.000 0.433 272 E N -0.736 119.494 120.200 0.050 0.000 2.031 272 E HA -0.280 4.070 4.350 0.000 0.000 0.193 272 E C 2.144 178.771 176.600 0.044 0.000 0.994 272 E CA 1.726 58.149 56.400 0.039 0.000 0.800 272 E CB -0.113 29.604 29.700 0.028 0.000 0.752 272 E HN 0.696 nan 8.360 nan 0.000 0.447 273 Q N -0.097 119.736 119.800 0.055 0.000 2.224 273 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 273 Q C 2.044 178.095 176.000 0.085 0.000 0.970 273 Q CA 0.877 56.709 55.803 0.048 0.000 0.865 273 Q CB -0.359 28.397 28.738 0.030 0.000 0.922 273 Q HN 0.249 nan 8.270 nan 0.000 0.445 274 F N 2.337 122.259 119.950 -0.046 0.000 2.146 274 F HA -0.143 4.384 4.527 0.000 0.000 0.298 274 F C 2.080 177.846 175.800 -0.057 0.000 1.096 274 F CA 0.879 58.853 58.000 -0.043 0.000 1.275 274 F CB -0.146 38.834 39.000 -0.035 0.000 1.008 274 F HN -0.184 nan 8.300 nan 0.000 0.480 275 V N 0.178 120.051 119.914 -0.067 0.000 2.358 275 V HA -0.275 3.845 4.120 0.000 0.000 0.246 275 V C 2.525 178.592 176.094 -0.046 0.000 1.047 275 V CA 1.927 64.178 62.300 -0.081 0.000 1.035 275 V CB -1.274 30.549 31.823 0.000 0.000 0.658 275 V HN 0.513 nan 8.190 nan 0.000 0.452 276 S N 0.329 116.011 115.700 -0.030 0.000 2.402 276 S HA -0.094 4.376 4.470 0.000 0.000 0.229 276 S C 1.925 176.501 174.600 -0.040 0.000 1.021 276 S CA 1.279 59.467 58.200 -0.020 0.000 0.974 276 S CB -0.574 62.621 63.200 -0.009 0.000 0.800 276 S HN 0.517 nan 8.310 nan 0.000 0.484 277 L N 0.398 121.575 121.223 -0.078 0.000 2.027 277 L HA 0.016 4.356 4.340 0.000 0.000 0.206 277 L C 2.333 179.130 176.870 -0.120 0.000 1.074 277 L CA 0.611 55.394 54.840 -0.094 0.000 0.745 277 L CB -0.606 41.386 42.059 -0.111 0.000 0.898 277 L HN 0.270 nan 8.230 nan 0.000 0.433 278 L N -0.410 120.698 121.223 -0.191 0.000 2.353 278 L HA -0.176 4.164 4.340 0.000 0.000 0.220 278 L C 2.469 179.332 176.870 -0.012 0.000 1.133 278 L CA 1.473 56.233 54.840 -0.133 0.000 0.798 278 L CB -0.885 41.127 42.059 -0.078 0.000 0.922 278 L HN 0.322 nan 8.230 nan 0.000 0.445 279 M N -1.027 118.576 119.600 0.006 0.000 2.202 279 M HA -0.180 4.300 4.480 0.000 0.000 0.262 279 M C 2.367 178.672 176.300 0.010 0.000 1.063 279 M CA 1.658 56.976 55.300 0.030 0.000 1.097 279 M CB -1.246 31.363 32.600 0.015 0.000 1.382 279 M HN 0.290 nan 8.290 nan 0.000 0.413 280 A N -0.463 122.349 122.820 -0.014 0.000 1.902 280 A HA -0.098 4.222 4.320 0.000 0.000 0.217 280 A C 2.324 179.895 177.584 -0.021 0.000 1.181 280 A CA 1.981 54.008 52.037 -0.016 0.000 0.623 280 A CB -0.711 18.276 19.000 -0.022 0.000 0.818 280 A HN 0.517 nan 8.150 nan 0.000 0.443 281 S N -0.342 115.334 115.700 -0.041 0.000 2.561 281 S HA 0.157 4.627 4.470 0.000 0.000 0.225 281 S C 0.612 175.175 174.600 -0.062 0.000 0.977 281 S CA -0.015 58.150 58.200 -0.059 0.000 0.926 281 S CB -0.420 62.724 63.200 -0.093 0.000 0.769 281 S HN 0.483 nan 8.310 nan 0.000 0.533 282 I N 4.331 124.885 120.570 -0.027 0.000 2.533 282 I HA 0.115 4.285 4.170 0.000 0.000 0.284 282 I C -1.798 174.321 176.117 0.003 0.000 1.109 282 I CA -2.093 59.208 61.300 0.001 0.000 1.412 282 I CB 0.396 38.443 38.000 0.078 0.000 1.396 282 I HN 0.025 nan 8.210 nan 0.000 0.543 283 P HA 0.023 nan 4.420 nan 0.000 0.271 283 P C 0.241 177.548 177.300 0.012 0.000 1.238 283 P CA 0.038 63.139 63.100 0.002 0.000 0.794 283 P CB 0.925 32.624 31.700 -0.001 0.000 0.959 284 V N 0.000 119.920 119.914 0.009 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.307 62.300 0.013 0.000 1.235 284 V CB 0.000 31.833 31.823 0.017 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556