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 1v48_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESXX XXXXGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGENPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYEX DATA SEQUENCE XXXXXXXXXX XXXXXAAQKL EQFVSLLMAS IPV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.579 176.000 -0.702 0.000 1.003 2 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 2 Q CB 0.000 28.630 28.738 -0.179 0.000 1.108 3 N N 0.875 119.075 118.700 -0.834 0.000 2.332 3 N HA 0.136 4.875 4.740 -0.000 0.000 0.274 3 N C 1.199 175.893 175.510 -1.360 0.000 1.351 3 N CA 0.922 53.133 53.050 -1.398 0.000 0.875 3 N CB 0.328 38.560 38.487 -0.426 0.000 1.140 3 N HN 0.903 nan 8.380 nan 0.000 0.489 4 G N 3.138 110.479 108.800 -2.431 0.000 3.210 4 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.220 4 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.220 4 G C -0.720 173.667 174.900 -0.855 0.000 1.200 4 G CA 0.180 44.478 45.100 -1.338 0.000 0.834 4 G HN 0.536 nan 8.290 nan 0.000 0.524 5 Y N 0.705 120.732 120.300 -0.455 0.000 2.376 5 Y HA 0.449 4.999 4.550 -0.000 0.000 0.340 5 Y C 0.827 176.632 175.900 -0.158 0.000 0.965 5 Y CA -1.524 56.412 58.100 -0.274 0.000 1.078 5 Y CB 1.554 39.832 38.460 -0.303 0.000 1.193 5 Y HN 0.064 nan 8.280 nan 0.000 0.452 6 T N -1.440 113.151 114.554 0.062 0.000 2.881 6 T HA 0.117 4.467 4.350 -0.000 0.000 0.278 6 T C 0.851 175.695 174.700 0.240 0.000 0.982 6 T CA -0.376 61.802 62.100 0.129 0.000 0.989 6 T CB 0.731 69.651 68.868 0.086 0.000 1.058 6 T HN 0.633 nan 8.240 nan 0.000 0.529 7 Y N 1.207 121.645 120.300 0.229 0.000 2.165 7 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 7 Y C 2.322 178.376 175.900 0.257 0.000 1.155 7 Y CA 2.010 60.308 58.100 0.331 0.000 1.164 7 Y CB -0.489 38.025 38.460 0.089 0.000 0.978 7 Y HN 0.775 nan 8.280 nan 0.000 0.513 8 E N 0.290 120.607 120.200 0.194 0.000 2.209 8 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 8 E C 1.785 178.399 176.600 0.024 0.000 0.993 8 E CA 1.460 57.912 56.400 0.086 0.000 0.819 8 E CB -0.324 29.438 29.700 0.103 0.000 0.745 8 E HN 0.543 nan 8.360 nan 0.000 0.477 9 D N -0.575 119.822 120.400 -0.005 0.000 2.117 9 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 9 D C 1.673 177.941 176.300 -0.053 0.000 0.987 9 D CA 1.005 54.980 54.000 -0.042 0.000 0.829 9 D CB -0.241 40.525 40.800 -0.058 0.000 0.961 9 D HN 0.306 nan 8.370 nan 0.000 0.460 10 Y N 1.587 121.874 120.300 -0.022 0.000 2.145 10 Y HA -0.129 4.420 4.550 -0.000 0.000 0.286 10 Y C 2.701 178.507 175.900 -0.157 0.000 1.145 10 Y CA 0.944 58.939 58.100 -0.174 0.000 1.148 10 Y CB -0.610 37.712 38.460 -0.231 0.000 0.981 10 Y HN -0.007 nan 8.280 nan 0.000 0.507 11 Q N 0.048 119.825 119.800 -0.038 0.000 2.061 11 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 11 Q C 1.705 177.733 176.000 0.048 0.000 0.984 11 Q CA 1.682 57.462 55.803 -0.038 0.000 0.846 11 Q CB -0.258 28.442 28.738 -0.064 0.000 0.902 11 Q HN 0.485 nan 8.270 nan 0.000 0.421 12 D N -0.205 120.233 120.400 0.063 0.000 2.104 12 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 12 D C 1.919 178.316 176.300 0.162 0.000 0.994 12 D CA 1.538 55.601 54.000 0.106 0.000 0.830 12 D CB -0.422 40.429 40.800 0.085 0.000 0.959 12 D HN 0.176 nan 8.370 nan 0.000 0.452 13 T N 0.702 115.347 114.554 0.151 0.000 2.708 13 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 13 T C 1.988 176.830 174.700 0.237 0.000 1.037 13 T CA 1.616 63.839 62.100 0.204 0.000 1.146 13 T CB -0.319 68.703 68.868 0.257 0.000 0.865 13 T HN 0.208 nan 8.240 nan 0.000 0.435 14 A N 1.639 124.552 122.820 0.155 0.000 1.902 14 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 14 A C 2.297 179.975 177.584 0.157 0.000 1.181 14 A CA 1.301 53.427 52.037 0.149 0.000 0.623 14 A CB -0.299 18.752 19.000 0.086 0.000 0.818 14 A HN 0.186 nan 8.150 nan 0.000 0.443 15 K N -1.554 118.932 120.400 0.143 0.000 2.155 15 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 15 K C 1.590 178.276 176.600 0.144 0.000 1.052 15 K CA 0.940 57.296 56.287 0.115 0.000 0.948 15 K CB -0.509 32.048 32.500 0.095 0.000 0.728 15 K HN 0.768 nan 8.250 nan 0.000 0.448 16 W N 1.692 123.023 121.300 0.052 0.000 2.335 16 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 16 W C 1.682 178.238 176.519 0.063 0.000 1.213 16 W CA 1.418 58.805 57.345 0.070 0.000 1.274 16 W CB -0.294 29.157 29.460 -0.015 0.000 1.148 16 W HN -0.058 nan 8.180 nan 0.000 0.498 17 L N 0.025 121.392 121.223 0.241 0.000 2.093 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 17 L C 2.454 179.246 176.870 -0.130 0.000 1.085 17 L CA 1.074 55.906 54.840 -0.013 0.000 0.755 17 L CB -0.937 41.234 42.059 0.187 0.000 0.904 17 L HN 0.046 nan 8.230 nan 0.000 0.435 18 L N -0.496 120.708 121.223 -0.031 0.000 2.191 18 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 18 L C 2.595 179.395 176.870 -0.117 0.000 1.103 18 L CA 1.423 56.230 54.840 -0.055 0.000 0.769 18 L CB -0.460 41.600 42.059 0.002 0.000 0.908 18 L HN 0.386 nan 8.230 nan 0.000 0.438 19 S N -2.840 112.762 115.700 -0.163 0.000 2.548 19 S HA -0.047 4.423 4.470 -0.000 0.000 0.215 19 S C 1.330 175.663 174.600 -0.445 0.000 0.976 19 S CA 0.031 58.074 58.200 -0.262 0.000 0.908 19 S CB -0.257 62.782 63.200 -0.267 0.000 0.781 19 S HN 0.451 nan 8.310 nan 0.000 0.519 20 H N 0.611 119.421 119.070 -0.434 0.000 2.586 20 H HA 0.444 5.000 4.556 -0.000 0.000 0.273 20 H C 0.231 175.510 175.328 -0.082 0.000 0.997 20 H CA 0.588 56.420 56.048 -0.359 0.000 1.177 20 H CB 0.869 30.188 29.762 -0.740 0.000 1.471 20 H HN 0.388 nan 8.280 nan 0.000 0.538 21 T N -0.399 114.109 114.554 -0.077 0.000 2.923 21 T HA 0.083 4.433 4.350 -0.000 0.000 0.311 21 T C 0.384 175.005 174.700 -0.132 0.000 1.183 21 T CA -0.726 61.312 62.100 -0.103 0.000 1.020 21 T CB 1.409 70.134 68.868 -0.239 0.000 1.165 21 T HN 0.320 nan 8.240 nan 0.000 0.482 22 E N 2.565 122.708 120.200 -0.095 0.000 2.442 22 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 22 E C 0.062 176.635 176.600 -0.044 0.000 1.030 22 E CA 0.147 56.508 56.400 -0.065 0.000 0.869 22 E CB 0.121 29.794 29.700 -0.046 0.000 0.857 22 E HN 0.553 nan 8.360 nan 0.000 0.505 23 Q N 1.432 121.200 119.800 -0.054 0.000 2.315 23 Q HA 0.079 4.418 4.340 -0.000 0.000 0.289 23 Q C -0.125 175.911 176.000 0.060 0.000 1.044 23 Q CA 0.551 56.370 55.803 0.027 0.000 0.920 23 Q CB 0.648 29.448 28.738 0.102 0.000 1.214 23 Q HN 0.086 nan 8.270 nan 0.000 0.392 24 R N 3.402 123.962 120.500 0.100 0.000 2.547 24 R HA 0.311 4.651 4.340 -0.000 0.000 0.280 24 R C -2.295 174.076 176.300 0.118 0.000 1.630 24 R CA -1.662 54.502 56.100 0.106 0.000 1.470 24 R CB 0.838 31.174 30.300 0.059 0.000 1.178 24 R HN 0.476 nan 8.270 nan 0.000 0.591 25 P HA 0.152 nan 4.420 nan 0.000 0.271 25 P C -0.146 177.182 177.300 0.046 0.000 1.216 25 P CA -0.117 63.041 63.100 0.097 0.000 0.776 25 P CB 1.388 33.139 31.700 0.086 0.000 0.881 26 Q N 0.469 120.278 119.800 0.015 0.000 2.350 26 Q HA 0.185 4.525 4.340 -0.000 0.000 0.225 26 Q C 0.042 176.027 176.000 -0.025 0.000 0.878 26 Q CA 0.243 56.051 55.803 0.008 0.000 0.935 26 Q CB 0.874 29.623 28.738 0.018 0.000 1.099 26 Q HN 0.294 nan 8.270 nan 0.000 0.527 27 V N 0.664 120.542 119.914 -0.059 0.000 2.680 27 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 27 V C -0.766 175.191 176.094 -0.227 0.000 1.052 27 V CA -0.875 61.362 62.300 -0.106 0.000 0.908 27 V CB 1.690 33.478 31.823 -0.060 0.000 1.001 27 V HN 0.116 nan 8.190 nan 0.000 0.431 28 A N 3.762 126.389 122.820 -0.321 0.000 2.355 28 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 28 A C -1.091 176.259 177.584 -0.390 0.000 1.094 28 A CA -0.584 51.120 52.037 -0.556 0.000 0.764 28 A CB 1.830 20.222 19.000 -1.014 0.000 1.230 28 A HN 0.703 nan 8.150 nan 0.000 0.448 29 V N 3.133 122.842 119.914 -0.343 0.000 2.588 29 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 29 V C -0.513 175.499 176.094 -0.137 0.000 1.042 29 V CA -0.238 61.933 62.300 -0.216 0.000 0.877 29 V CB 1.615 33.342 31.823 -0.161 0.000 0.996 29 V HN 0.756 nan 8.190 nan 0.000 0.425 30 I N 3.717 124.236 120.570 -0.086 0.000 2.355 30 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 30 I C -0.485 175.614 176.117 -0.030 0.000 0.999 30 I CA -0.141 61.144 61.300 -0.024 0.000 1.163 30 I CB 1.381 39.375 38.000 -0.009 0.000 1.316 30 I HN 0.536 nan 8.210 nan 0.000 0.454 31 C N 4.906 124.199 119.300 -0.012 0.000 2.355 31 C HA 0.656 5.116 4.460 -0.000 0.000 0.332 31 C C 1.342 176.342 174.990 0.017 0.000 1.255 31 C CA -0.359 58.660 59.018 0.002 0.000 1.792 31 C CB 0.807 28.549 27.740 0.003 0.000 2.300 31 C HN 1.001 nan 8.230 nan 0.000 0.515 32 G N 1.862 110.689 108.800 0.045 0.000 3.348 32 G HA2 0.416 4.376 3.960 -0.000 0.000 0.180 32 G HA3 0.416 4.376 3.960 -0.000 0.000 0.180 32 G C 0.016 174.982 174.900 0.111 0.000 1.915 32 G CA 0.177 45.335 45.100 0.097 0.000 0.937 32 G HN 0.873 nan 8.290 nan 0.000 0.564 33 S N -1.369 114.409 115.700 0.129 0.000 2.456 33 S HA 0.540 5.010 4.470 -0.000 0.000 0.316 33 S C 0.565 175.216 174.600 0.085 0.000 1.089 33 S CA 0.349 58.615 58.200 0.110 0.000 1.101 33 S CB 1.279 64.556 63.200 0.127 0.000 0.995 33 S HN 2.185 nan 8.310 nan 0.000 0.468 34 G N 2.020 110.858 108.800 0.064 0.000 2.159 34 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.227 34 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.227 34 G C 0.101 175.027 174.900 0.043 0.000 0.986 34 G CA 0.116 45.248 45.100 0.053 0.000 0.651 34 G HN 0.831 nan 8.290 nan 0.000 0.523 35 L N 0.762 122.009 121.223 0.040 0.000 3.202 35 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 35 L C 2.112 178.992 176.870 0.016 0.000 1.268 35 L CA 0.336 55.194 54.840 0.029 0.000 1.034 35 L CB 0.426 42.504 42.059 0.032 0.000 1.407 35 L HN 0.184 nan 8.230 nan 0.000 0.581 36 G N 0.058 108.867 108.800 0.015 0.000 2.534 36 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 36 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 36 G C 1.429 176.328 174.900 -0.001 0.000 1.128 36 G CA 0.708 45.810 45.100 0.003 0.000 0.784 36 G HN 0.486 nan 8.290 nan 0.000 0.542 37 G N 0.394 109.195 108.800 0.003 0.000 2.679 37 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.212 37 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.212 37 G C 1.514 176.412 174.900 -0.003 0.000 1.137 37 G CA 0.135 45.235 45.100 0.000 0.000 0.787 37 G HN 0.427 nan 8.290 nan 0.000 0.534 38 L N -0.021 121.200 121.223 -0.004 0.000 2.217 38 L HA 0.087 4.427 4.340 -0.000 0.000 0.211 38 L C 2.628 179.489 176.870 -0.015 0.000 1.107 38 L CA 0.445 55.280 54.840 -0.009 0.000 0.783 38 L CB 0.044 42.097 42.059 -0.011 0.000 0.919 38 L HN 0.135 nan 8.230 nan 0.000 0.442 39 V N 0.242 120.146 119.914 -0.017 0.000 2.871 39 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 39 V C 1.790 177.875 176.094 -0.016 0.000 1.082 39 V CA 1.224 63.512 62.300 -0.021 0.000 1.105 39 V CB -0.456 31.352 31.823 -0.025 0.000 0.713 39 V HN 0.551 nan 8.190 nan 0.000 0.473 40 N N -0.276 118.417 118.700 -0.012 0.000 2.515 40 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 40 N C 1.538 177.043 175.510 -0.008 0.000 1.109 40 N CA 0.477 53.521 53.050 -0.010 0.000 0.903 40 N CB 0.070 38.552 38.487 -0.009 0.000 0.969 40 N HN 0.358 nan 8.380 nan 0.000 0.450 41 K N 0.161 120.556 120.400 -0.008 0.000 2.393 41 K HA 0.238 4.558 4.320 -0.000 0.000 0.193 41 K C 0.959 177.556 176.600 -0.005 0.000 1.026 41 K CA -0.121 56.162 56.287 -0.006 0.000 1.064 41 K CB -0.036 32.460 32.500 -0.006 0.000 0.833 41 K HN 0.202 nan 8.250 nan 0.000 0.521 42 L N 2.235 123.455 121.223 -0.006 0.000 2.426 42 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 42 L C 0.836 177.708 176.870 0.002 0.000 1.169 42 L CA -0.147 54.693 54.840 -0.001 0.000 0.836 42 L CB 0.744 42.803 42.059 -0.000 0.000 1.112 42 L HN 0.241 nan 8.230 nan 0.000 0.465 43 T N -1.022 113.536 114.554 0.007 0.000 2.918 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.286 43 T C -0.043 174.665 174.700 0.012 0.000 1.026 43 T CA -0.767 61.337 62.100 0.006 0.000 1.031 43 T CB 1.669 70.540 68.868 0.005 0.000 1.046 43 T HN 0.668 nan 8.240 nan 0.000 0.479 44 Q N -0.793 119.011 119.800 0.007 0.000 2.461 44 Q HA -0.206 4.134 4.340 -0.000 0.000 0.273 44 Q C 0.385 176.396 176.000 0.017 0.000 1.163 44 Q CA 0.484 56.291 55.803 0.008 0.000 0.929 44 Q CB -2.330 26.415 28.738 0.013 0.000 1.334 44 Q HN 1.090 nan 8.270 nan 0.000 0.499 45 A N 1.034 123.862 122.820 0.013 0.000 2.425 45 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 45 A C 0.217 177.801 177.584 -0.001 0.000 1.077 45 A CA 0.333 52.384 52.037 0.023 0.000 0.781 45 A CB 0.759 19.764 19.000 0.008 0.000 1.020 45 A HN 0.354 nan 8.150 nan 0.000 0.494 46 Q N 0.601 120.410 119.800 0.015 0.000 2.263 46 Q HA 0.456 4.796 4.340 -0.000 0.000 0.266 46 Q C -1.337 174.599 176.000 -0.107 0.000 1.002 46 Q CA -0.376 55.368 55.803 -0.099 0.000 0.790 46 Q CB 1.728 30.372 28.738 -0.157 0.000 1.272 46 Q HN 0.709 nan 8.270 nan 0.000 0.435 47 T N 3.492 117.918 114.554 -0.213 0.000 2.867 47 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 47 T C -1.087 173.435 174.700 -0.297 0.000 1.000 47 T CA -0.178 61.834 62.100 -0.146 0.000 1.042 47 T CB 0.422 69.242 68.868 -0.080 0.000 0.973 47 T HN 0.342 nan 8.240 nan 0.000 0.465 48 F N 1.550 121.579 119.950 0.132 0.000 2.518 48 F HA 0.338 4.864 4.527 -0.000 0.000 0.323 48 F C 0.303 176.108 175.800 0.008 0.000 1.129 48 F CA -1.258 56.819 58.000 0.128 0.000 0.920 48 F CB 1.454 40.601 39.000 0.245 0.000 1.160 48 F HN 0.408 nan 8.300 nan 0.000 0.440 49 D N 1.989 122.485 120.400 0.161 0.000 2.372 49 D HA 0.011 4.651 4.640 -0.000 0.000 0.243 49 D C 0.962 177.295 176.300 0.055 0.000 1.121 49 D CA 0.097 54.103 54.000 0.010 0.000 0.898 49 D CB 0.762 41.577 40.800 0.024 0.000 1.202 49 D HN 0.407 nan 8.370 nan 0.000 0.428 50 Y N 0.879 121.150 120.300 -0.048 0.000 2.256 50 Y HA -0.216 4.333 4.550 -0.000 0.000 0.288 50 Y C 2.567 178.440 175.900 -0.045 0.000 1.155 50 Y CA 1.025 59.045 58.100 -0.134 0.000 1.203 50 Y CB -1.103 37.446 38.460 0.148 0.000 0.980 50 Y HN 0.347 nan 8.280 nan 0.000 0.530 51 S N 0.177 115.976 115.700 0.164 0.000 2.474 51 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 51 S C 1.389 175.988 174.600 -0.002 0.000 0.997 51 S CA 1.175 59.427 58.200 0.087 0.000 0.949 51 S CB -0.589 62.659 63.200 0.080 0.000 0.766 51 S HN 0.774 nan 8.310 nan 0.000 0.517 52 E N 0.592 120.773 120.200 -0.031 0.000 2.472 52 E HA 0.246 4.596 4.350 -0.000 0.000 0.196 52 E C 0.088 176.404 176.600 -0.474 0.000 1.033 52 E CA -0.277 56.053 56.400 -0.117 0.000 0.886 52 E CB -0.125 29.609 29.700 0.057 0.000 0.944 52 E HN 0.550 nan 8.360 nan 0.000 0.492 53 I N 3.062 123.352 120.570 -0.466 0.000 2.304 53 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 53 I C -2.261 173.576 176.117 -0.467 0.000 1.018 53 I CA -2.662 58.185 61.300 -0.755 0.000 1.260 53 I CB 0.869 38.618 38.000 -0.418 0.000 1.390 53 I HN -0.218 nan 8.210 nan 0.000 0.475 54 P HA 0.026 nan 4.420 nan 0.000 0.264 54 P C 0.012 177.238 177.300 -0.123 0.000 1.183 54 P CA 0.581 63.483 63.100 -0.329 0.000 0.763 54 P CB 0.251 31.740 31.700 -0.352 0.000 0.807 55 N N -1.313 117.314 118.700 -0.121 0.000 2.961 55 N HA -0.246 4.494 4.740 -0.000 0.000 0.223 55 N C -0.134 175.090 175.510 -0.477 0.000 0.866 55 N CA 0.201 53.114 53.050 -0.227 0.000 1.030 55 N CB -1.647 36.701 38.487 -0.231 0.000 1.037 55 N HN 0.309 nan 8.380 nan 0.000 0.608 56 F N 2.225 121.976 119.950 -0.331 0.000 2.572 56 F HA 0.187 4.714 4.527 -0.000 0.000 0.370 56 F C -1.583 174.022 175.800 -0.326 0.000 1.103 56 F CA -1.191 56.640 58.000 -0.282 0.000 1.286 56 F CB 0.446 39.412 39.000 -0.057 0.000 1.105 56 F HN -0.147 nan 8.300 nan 0.000 0.583 57 P HA 0.039 nan 4.420 nan 0.000 0.269 57 P C -1.290 175.921 177.300 -0.149 0.000 1.209 57 P CA -0.277 62.469 63.100 -0.590 0.000 0.776 57 P CB 0.378 31.126 31.700 -1.587 0.000 0.876 58 E N 1.729 121.948 120.200 0.031 0.000 2.343 58 E HA 0.421 4.771 4.350 -0.000 0.000 0.269 58 E C -0.069 176.794 176.600 0.437 0.000 1.047 58 E CA -0.802 55.744 56.400 0.244 0.000 0.874 58 E CB 0.632 30.426 29.700 0.157 0.000 1.033 58 E HN 0.363 nan 8.360 nan 0.000 0.409 67 R N 0.769 120.598 120.500 -1.119 0.000 2.734 67 R HA 0.761 5.101 4.340 -0.000 0.000 0.271 67 R C -2.002 174.110 176.300 -0.313 0.000 1.021 67 R CA -1.100 54.505 56.100 -0.825 0.000 0.893 67 R CB 1.875 31.993 30.300 -0.304 0.000 1.244 67 R HN 0.486 nan 8.270 nan 0.000 0.464 68 L N 1.503 122.755 121.223 0.047 0.000 2.272 68 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 68 L C -1.171 175.789 176.870 0.151 0.000 1.032 68 L CA -0.562 54.403 54.840 0.208 0.000 0.810 68 L CB 1.930 44.168 42.059 0.299 0.000 1.205 68 L HN 0.521 nan 8.230 nan 0.000 0.422 69 V N 5.678 125.594 119.914 0.005 0.000 2.378 69 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 69 V C -0.259 175.793 176.094 -0.069 0.000 1.016 69 V CA -0.587 61.727 62.300 0.024 0.000 0.840 69 V CB 1.060 32.878 31.823 -0.008 0.000 0.994 69 V HN 0.445 nan 8.190 nan 0.000 0.431 70 F N 2.546 122.538 119.950 0.070 0.000 2.377 70 F HA 0.904 5.431 4.527 -0.000 0.000 0.328 70 F C 0.985 176.794 175.800 0.016 0.000 1.094 70 F CA 0.349 58.387 58.000 0.063 0.000 1.093 70 F CB 1.922 40.993 39.000 0.117 0.000 1.214 70 F HN 0.749 nan 8.300 nan 0.000 0.518 71 G N 1.174 110.083 108.800 0.182 0.000 2.324 71 G HA2 0.365 4.325 3.960 -0.000 0.000 0.293 71 G HA3 0.365 4.325 3.960 -0.000 0.000 0.293 71 G C -2.072 172.863 174.900 0.059 0.000 1.297 71 G CA -1.035 44.123 45.100 0.096 0.000 0.853 71 G HN 0.511 nan 8.290 nan 0.000 0.535 72 I N 0.624 121.216 120.570 0.037 0.000 2.362 72 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 72 I C -0.754 175.369 176.117 0.011 0.000 0.994 72 I CA -0.697 60.617 61.300 0.024 0.000 1.158 72 I CB 1.664 39.678 38.000 0.023 0.000 1.315 72 I HN 0.333 nan 8.210 nan 0.000 0.451 73 L N 7.879 129.105 121.223 0.005 0.000 2.294 73 L HA 0.432 4.772 4.340 -0.000 0.000 0.283 73 L C 0.319 177.192 176.870 0.005 0.000 1.015 73 L CA -0.113 54.727 54.840 0.000 0.000 0.831 73 L CB 0.611 42.665 42.059 -0.010 0.000 1.217 73 L HN 0.645 nan 8.230 nan 0.000 0.420 74 N N 4.296 122.999 118.700 0.005 0.000 2.705 74 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 74 N C 0.962 176.478 175.510 0.010 0.000 1.008 74 N CA 1.581 54.636 53.050 0.007 0.000 0.742 74 N CB -0.930 37.562 38.487 0.009 0.000 0.906 74 N HN 1.278 nan 8.380 nan 0.000 0.541 75 G N -1.112 107.694 108.800 0.010 0.000 2.234 75 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 75 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 75 G C 0.193 175.101 174.900 0.014 0.000 0.987 75 G CA 0.682 45.788 45.100 0.011 0.000 0.625 75 G HN 0.743 nan 8.290 nan 0.000 0.532 76 R N 1.115 121.623 120.500 0.014 0.000 2.346 76 R HA 0.727 5.067 4.340 -0.000 0.000 0.311 76 R C 0.460 176.769 176.300 0.015 0.000 0.983 76 R CA 0.326 56.435 56.100 0.015 0.000 0.880 76 R CB 0.983 31.294 30.300 0.017 0.000 1.100 76 R HN 0.726 nan 8.270 nan 0.000 0.453 77 A N 3.711 126.545 122.820 0.022 0.000 2.454 77 A HA 0.411 4.731 4.320 -0.000 0.000 0.260 77 A C -0.090 177.504 177.584 0.017 0.000 1.106 77 A CA -0.138 51.920 52.037 0.035 0.000 0.780 77 A CB -0.631 18.399 19.000 0.051 0.000 1.044 77 A HN 0.964 nan 8.150 nan 0.000 0.498 78 C N 1.140 120.442 119.300 0.005 0.000 3.291 78 C HA 0.839 5.299 4.460 -0.000 0.000 0.316 78 C C -0.607 174.301 174.990 -0.137 0.000 1.391 78 C CA -0.684 58.292 59.018 -0.070 0.000 1.394 78 C CB 0.917 28.600 27.740 -0.095 0.000 1.744 78 C HN 1.258 nan 8.230 nan 0.000 0.461 79 V N 2.787 122.511 119.914 -0.316 0.000 2.540 79 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 79 V C -0.726 175.082 176.094 -0.476 0.000 1.035 79 V CA -0.454 61.500 62.300 -0.576 0.000 0.873 79 V CB 1.651 32.982 31.823 -0.820 0.000 0.992 79 V HN 1.089 nan 8.190 nan 0.000 0.428 80 M N 6.949 126.343 119.600 -0.343 0.000 2.326 80 M HA 0.576 5.056 4.480 -0.000 0.000 0.306 80 M C -1.133 175.139 176.300 -0.046 0.000 1.054 80 M CA -0.570 54.619 55.300 -0.186 0.000 0.922 80 M CB 2.039 34.565 32.600 -0.124 0.000 1.632 80 M HN 0.680 nan 8.290 nan 0.000 0.436 81 M N 4.293 123.917 119.600 0.041 0.000 2.084 81 M HA 0.243 4.723 4.480 -0.000 0.000 0.351 81 M C -0.619 175.737 176.300 0.094 0.000 1.240 81 M CA -0.319 55.094 55.300 0.189 0.000 1.083 81 M CB 0.964 33.706 32.600 0.236 0.000 1.593 81 M HN 0.479 nan 8.290 nan 0.000 0.463 82 Q N 3.087 122.925 119.800 0.063 0.000 2.509 82 Q HA 0.489 4.829 4.340 -0.000 0.000 0.230 82 Q C -0.165 175.820 176.000 -0.025 0.000 1.089 82 Q CA -0.073 55.723 55.803 -0.013 0.000 0.901 82 Q CB 1.272 29.972 28.738 -0.063 0.000 1.208 82 Q HN 0.989 nan 8.270 nan 0.000 0.529 83 G N 2.486 111.297 108.800 0.017 0.000 3.069 83 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 83 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 83 G C -0.671 174.193 174.900 -0.059 0.000 1.161 83 G CA -0.688 44.423 45.100 0.018 0.000 0.804 83 G HN 0.600 nan 8.290 nan 0.000 0.608 84 R N 0.203 120.585 120.500 -0.198 0.000 3.018 84 R HA 0.933 5.273 4.340 -0.000 0.000 0.243 84 R C -0.832 174.992 176.300 -0.794 0.000 1.315 84 R CA -1.123 54.650 56.100 -0.546 0.000 1.039 84 R CB 0.871 30.950 30.300 -0.369 0.000 1.315 84 R HN 0.381 nan 8.270 nan 0.000 0.492 85 F N -0.390 119.309 119.950 -0.417 0.000 2.458 85 F HA 0.480 5.007 4.527 -0.000 0.000 0.330 85 F C -0.128 175.287 175.800 -0.642 0.000 1.082 85 F CA -0.627 57.068 58.000 -0.509 0.000 0.995 85 F CB 1.507 40.073 39.000 -0.723 0.000 1.170 85 F HN 0.473 nan 8.300 nan 0.000 0.478 86 H N 1.149 120.233 119.070 0.023 0.000 2.768 86 H HA 0.316 4.872 4.556 -0.000 0.000 0.371 86 H C 0.803 176.058 175.328 -0.123 0.000 1.151 86 H CA -0.904 55.017 56.048 -0.211 0.000 1.165 86 H CB 1.896 31.070 29.762 -0.979 0.000 1.722 86 H HN 0.731 nan 8.280 nan 0.000 0.543 87 M N 1.651 121.277 119.600 0.043 0.000 2.159 87 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 87 M C 1.245 177.533 176.300 -0.020 0.000 1.063 87 M CA 1.752 57.009 55.300 -0.072 0.000 1.110 87 M CB -0.112 32.413 32.600 -0.125 0.000 1.374 87 M HN 0.822 nan 8.290 nan 0.000 0.411 88 Y N 0.271 120.642 120.300 0.118 0.000 2.483 88 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 88 Y C 1.347 177.266 175.900 0.031 0.000 1.143 88 Y CA 1.282 59.416 58.100 0.057 0.000 1.289 88 Y CB -1.512 36.983 38.460 0.057 0.000 0.983 88 Y HN 0.431 nan 8.280 nan 0.000 0.556 89 E N 0.061 120.291 120.200 0.050 0.000 2.435 89 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 89 E C 1.648 178.117 176.600 -0.220 0.000 1.029 89 E CA 0.536 56.948 56.400 0.020 0.000 0.865 89 E CB -0.078 29.637 29.700 0.026 0.000 0.833 89 E HN 0.733 nan 8.360 nan 0.000 0.510 90 G N 0.541 109.220 108.800 -0.200 0.000 2.211 90 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.201 90 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.201 90 G C -0.176 174.524 174.900 -0.334 0.000 0.997 90 G CA -0.434 44.507 45.100 -0.265 0.000 0.652 90 G HN 0.199 nan 8.290 nan 0.000 0.500 91 Y N 1.649 121.805 120.300 -0.241 0.000 2.346 91 Y HA 0.485 5.035 4.550 -0.000 0.000 0.330 91 Y C -1.619 173.998 175.900 -0.472 0.000 1.178 91 Y CA -1.738 56.136 58.100 -0.377 0.000 1.331 91 Y CB 0.460 38.700 38.460 -0.368 0.000 1.253 91 Y HN 0.025 nan 8.280 nan 0.000 0.529 92 P HA 0.098 nan 4.420 nan 0.000 0.276 92 P C 0.038 177.052 177.300 -0.477 0.000 1.252 92 P CA -0.342 62.439 63.100 -0.531 0.000 0.802 92 P CB 0.598 31.908 31.700 -0.649 0.000 1.035 93 F N 0.089 119.947 119.950 -0.153 0.000 2.333 93 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 93 F C 1.990 177.767 175.800 -0.039 0.000 1.083 93 F CA 0.711 58.659 58.000 -0.086 0.000 1.395 93 F CB -1.077 37.916 39.000 -0.011 0.000 1.056 93 F HN 0.520 nan 8.300 nan 0.000 0.529 94 W N 0.200 121.597 121.300 0.162 0.000 2.525 94 W HA -0.014 4.646 4.660 -0.000 0.000 0.259 94 W C 1.363 177.995 176.519 0.187 0.000 1.253 94 W CA 0.579 58.020 57.345 0.159 0.000 1.262 94 W CB -1.004 28.538 29.460 0.137 0.000 1.122 94 W HN 0.091 nan 8.180 nan 0.000 0.607 95 K N 0.784 120.989 120.400 -0.325 0.000 2.168 95 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 95 K C 2.190 178.575 176.600 -0.358 0.000 1.049 95 K CA 0.764 56.826 56.287 -0.374 0.000 0.974 95 K CB -0.177 31.868 32.500 -0.758 0.000 0.792 95 K HN -0.102 nan 8.250 nan 0.000 0.463 96 V N 1.873 121.633 119.914 -0.256 0.000 2.332 96 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 96 V C 2.189 178.282 176.094 -0.001 0.000 1.055 96 V CA 2.432 64.677 62.300 -0.092 0.000 1.038 96 V CB -0.717 31.173 31.823 0.111 0.000 0.651 96 V HN 0.536 nan 8.190 nan 0.000 0.450 97 T N -3.451 111.106 114.554 0.005 0.000 3.122 97 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 97 T C 1.462 176.097 174.700 -0.108 0.000 1.067 97 T CA 0.047 62.113 62.100 -0.056 0.000 0.966 97 T CB -0.370 68.463 68.868 -0.058 0.000 1.002 97 T HN 0.330 nan 8.240 nan 0.000 0.542 98 F N 3.842 123.655 119.950 -0.227 0.000 2.091 98 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 98 F C -1.107 174.393 175.800 -0.499 0.000 1.103 98 F CA 0.946 58.754 58.000 -0.320 0.000 1.228 98 F CB -1.182 37.492 39.000 -0.544 0.000 0.984 98 F HN 0.180 nan 8.300 nan 0.000 0.477 99 P HA -0.175 nan 4.420 nan 0.000 0.216 99 P C 2.092 178.566 177.300 -1.378 0.000 1.150 99 P CA 1.986 64.437 63.100 -1.081 0.000 0.837 99 P CB -0.108 31.154 31.700 -0.730 0.000 0.786 100 V N -0.008 119.413 119.914 -0.821 0.000 2.287 100 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 100 V C 2.420 178.219 176.094 -0.492 0.000 1.053 100 V CA 1.926 63.922 62.300 -0.505 0.000 1.027 100 V CB -1.048 30.625 31.823 -0.249 0.000 0.646 100 V HN 0.081 nan 8.190 nan 0.000 0.447 101 R N -0.652 119.465 120.500 -0.639 0.000 2.148 101 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 101 R C 2.198 178.188 176.300 -0.516 0.000 1.103 101 R CA 1.026 56.680 56.100 -0.744 0.000 0.983 101 R CB -0.377 29.094 30.300 -1.381 0.000 0.874 101 R HN 0.408 nan 8.270 nan 0.000 0.451 102 V N 0.447 119.985 119.914 -0.627 0.000 2.358 102 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 102 V C 1.832 177.861 176.094 -0.109 0.000 1.047 102 V CA 1.588 63.643 62.300 -0.408 0.000 1.035 102 V CB -0.450 31.037 31.823 -0.560 0.000 0.658 102 V HN 0.136 nan 8.190 nan 0.000 0.452 103 F N 0.839 120.720 119.950 -0.115 0.000 2.126 103 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 103 F C 2.545 178.326 175.800 -0.032 0.000 1.096 103 F CA 1.791 59.763 58.000 -0.047 0.000 1.255 103 F CB -1.165 37.792 39.000 -0.072 0.000 0.997 103 F HN 0.120 nan 8.300 nan 0.000 0.479 104 R N 1.137 121.707 120.500 0.118 0.000 2.083 104 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 104 R C 1.934 178.290 176.300 0.093 0.000 1.137 104 R CA 1.582 57.732 56.100 0.083 0.000 0.951 104 R CB -1.078 29.252 30.300 0.050 0.000 0.851 104 R HN 0.375 nan 8.270 nan 0.000 0.434 105 L N 0.203 121.471 121.223 0.075 0.000 2.362 105 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 105 L C 1.824 178.746 176.870 0.088 0.000 1.134 105 L CA 0.584 55.465 54.840 0.067 0.000 0.807 105 L CB -0.227 41.845 42.059 0.021 0.000 0.927 105 L HN 0.236 nan 8.230 nan 0.000 0.447 106 L N -0.702 120.598 121.223 0.128 0.000 2.509 106 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 106 L C 1.485 178.428 176.870 0.123 0.000 1.123 106 L CA 0.686 55.620 54.840 0.155 0.000 0.856 106 L CB -0.165 42.043 42.059 0.249 0.000 0.985 106 L HN 0.456 nan 8.230 nan 0.000 0.456 107 G N -0.322 108.539 108.800 0.102 0.000 2.163 107 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.213 107 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.213 107 G C 0.217 175.156 174.900 0.065 0.000 0.991 107 G CA -0.156 44.989 45.100 0.075 0.000 0.653 107 G HN 0.032 nan 8.290 nan 0.000 0.518 108 V N 0.599 120.558 119.914 0.076 0.000 2.740 108 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 108 V C 1.312 177.424 176.094 0.030 0.000 1.054 108 V CA 1.385 63.707 62.300 0.036 0.000 1.106 108 V CB 1.391 33.224 31.823 0.016 0.000 0.957 108 V HN 0.517 nan 8.190 nan 0.000 0.486 109 E N 1.085 121.292 120.200 0.012 0.000 2.421 109 E HA 0.144 4.494 4.350 -0.000 0.000 0.209 109 E C -0.012 176.593 176.600 0.008 0.000 0.871 109 E CA 0.172 56.581 56.400 0.015 0.000 1.064 109 E CB 0.910 30.622 29.700 0.020 0.000 1.075 109 E HN 0.710 nan 8.360 nan 0.000 0.513 110 T N 1.475 116.025 114.554 -0.006 0.000 2.841 110 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 110 T C -1.309 173.338 174.700 -0.088 0.000 1.000 110 T CA -0.595 61.499 62.100 -0.009 0.000 0.977 110 T CB 1.960 70.862 68.868 0.057 0.000 0.979 110 T HN -0.083 nan 8.240 nan 0.000 0.446 111 L N 4.193 125.342 121.223 -0.124 0.000 2.333 111 L HA 0.752 5.092 4.340 -0.000 0.000 0.280 111 L C -1.195 175.459 176.870 -0.360 0.000 1.004 111 L CA -0.578 54.146 54.840 -0.193 0.000 0.820 111 L CB 1.418 43.413 42.059 -0.107 0.000 1.247 111 L HN 0.451 nan 8.230 nan 0.000 0.416 112 V N 5.814 125.464 119.914 -0.440 0.000 2.398 112 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 112 V C -0.223 175.676 176.094 -0.325 0.000 1.026 112 V CA -0.567 61.345 62.300 -0.648 0.000 0.868 112 V CB 1.622 33.051 31.823 -0.657 0.000 0.982 112 V HN 0.654 nan 8.190 nan 0.000 0.443 113 V N 2.270 122.030 119.914 -0.257 0.000 2.628 113 V HA 1.014 5.134 4.120 -0.000 0.000 0.306 113 V C -0.103 175.954 176.094 -0.063 0.000 1.045 113 V CA -0.224 61.998 62.300 -0.130 0.000 0.905 113 V CB 1.726 33.485 31.823 -0.107 0.000 0.997 113 V HN 0.959 nan 8.190 nan 0.000 0.436 114 T N 1.247 115.781 114.554 -0.034 0.000 2.896 114 T HA 0.865 5.215 4.350 -0.000 0.000 0.297 114 T C -0.841 173.854 174.700 -0.008 0.000 1.108 114 T CA -0.406 61.708 62.100 0.023 0.000 1.004 114 T CB 2.039 70.942 68.868 0.058 0.000 1.159 114 T HN 1.633 nan 8.240 nan 0.000 0.499 115 N N -0.523 118.184 118.700 0.012 0.000 3.127 115 N HA 0.581 5.321 4.740 -0.000 0.000 0.239 115 N C -1.590 173.971 175.510 0.085 0.000 1.407 115 N CA -0.911 52.161 53.050 0.037 0.000 0.891 115 N CB 1.094 39.562 38.487 -0.032 0.000 1.447 115 N HN 1.028 nan 8.380 nan 0.000 0.507 116 A N -0.187 122.710 122.820 0.127 0.000 2.301 116 A HA 0.938 5.258 4.320 -0.000 0.000 0.312 116 A C -0.318 177.369 177.584 0.171 0.000 1.182 116 A CA 0.011 52.129 52.037 0.135 0.000 0.826 116 A CB 0.274 19.355 19.000 0.134 0.000 1.134 116 A HN 1.214 nan 8.150 nan 0.000 0.501 117 A N 1.089 124.010 122.820 0.168 0.000 2.566 117 A HA 0.834 5.154 4.320 -0.000 0.000 0.292 117 A C 0.053 177.715 177.584 0.130 0.000 1.112 117 A CA -0.124 52.023 52.037 0.184 0.000 0.707 117 A CB 1.166 20.355 19.000 0.315 0.000 1.302 117 A HN 1.843 nan 8.150 nan 0.000 0.409 118 G N -0.244 108.598 108.800 0.070 0.000 2.332 118 G HA2 0.527 4.487 3.960 -0.000 0.000 0.310 118 G HA3 0.527 4.487 3.960 -0.000 0.000 0.310 118 G C 0.277 175.239 174.900 0.103 0.000 1.123 118 G CA 0.161 45.301 45.100 0.066 0.000 0.873 118 G HN 1.262 nan 8.290 nan 0.000 0.460 119 G N 1.014 109.905 108.800 0.152 0.000 2.351 119 G HA2 0.396 4.356 3.960 -0.000 0.000 0.287 119 G HA3 0.396 4.356 3.960 -0.000 0.000 0.287 119 G C 0.786 175.703 174.900 0.028 0.000 1.159 119 G CA -0.503 44.721 45.100 0.207 0.000 0.929 119 G HN 0.547 nan 8.290 nan 0.000 0.435 120 L N 2.289 123.460 121.223 -0.087 0.000 2.357 120 L HA 0.136 4.476 4.340 -0.000 0.000 0.211 120 L C 1.356 178.083 176.870 -0.238 0.000 1.075 120 L CA -0.185 54.572 54.840 -0.138 0.000 0.830 120 L CB -0.063 41.918 42.059 -0.131 0.000 0.996 120 L HN 0.431 nan 8.230 nan 0.000 0.467 121 N N 1.371 119.772 118.700 -0.499 0.000 2.438 121 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 121 N C -1.855 173.436 175.510 -0.365 0.000 1.222 121 N CA -1.212 51.473 53.050 -0.609 0.000 0.930 121 N CB 1.632 39.334 38.487 -1.310 0.000 1.083 121 N HN -0.127 nan 8.380 nan 0.000 0.476 122 P HA -0.106 nan 4.420 nan 0.000 0.216 122 P C 0.544 177.843 177.300 -0.001 0.000 1.150 122 P CA 1.152 64.213 63.100 -0.066 0.000 0.843 122 P CB 0.294 31.963 31.700 -0.052 0.000 0.787 123 N N -1.791 116.910 118.700 0.002 0.000 2.550 123 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 123 N C 0.301 175.984 175.510 0.288 0.000 1.110 123 N CA 0.605 53.723 53.050 0.114 0.000 0.912 123 N CB -0.327 38.225 38.487 0.109 0.000 0.968 123 N HN 0.124 nan 8.380 nan 0.000 0.448 124 F N 1.537 121.493 119.950 0.011 0.000 2.410 124 F HA 0.271 4.798 4.527 -0.000 0.000 0.334 124 F C 1.054 176.866 175.800 0.020 0.000 1.134 124 F CA -0.568 57.441 58.000 0.015 0.000 1.227 124 F CB 0.571 39.581 39.000 0.017 0.000 1.194 124 F HN -0.197 nan 8.300 nan 0.000 0.571 125 E N 0.404 120.705 120.200 0.168 0.000 2.343 125 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 125 E C -1.018 175.623 176.600 0.068 0.000 0.895 125 E CA -0.915 55.545 56.400 0.100 0.000 0.767 125 E CB 2.593 32.333 29.700 0.067 0.000 1.248 125 E HN 0.155 nan 8.360 nan 0.000 0.440 126 V N 1.275 121.230 119.914 0.067 0.000 2.814 126 V HA 0.178 4.297 4.120 -0.000 0.000 0.307 126 V C 1.565 177.683 176.094 0.039 0.000 1.089 126 V CA 1.974 64.308 62.300 0.058 0.000 1.212 126 V CB 0.348 32.204 31.823 0.055 0.000 0.912 126 V HN 1.030 nan 8.190 nan 0.000 0.497 127 G N 3.086 111.908 108.800 0.036 0.000 2.225 127 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 127 G C 0.098 175.005 174.900 0.012 0.000 0.988 127 G CA 0.176 45.294 45.100 0.031 0.000 0.625 127 G HN 0.689 nan 8.290 nan 0.000 0.527 128 D N 0.135 120.515 120.400 -0.033 0.000 2.378 128 D HA 0.396 5.036 4.640 -0.000 0.000 0.238 128 D C 0.797 177.015 176.300 -0.136 0.000 1.180 128 D CA 0.455 54.382 54.000 -0.121 0.000 0.895 128 D CB 0.617 41.249 40.800 -0.280 0.000 1.192 128 D HN 0.318 nan 8.370 nan 0.000 0.438 129 I N 2.001 122.450 120.570 -0.202 0.000 2.410 129 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 129 I C -0.042 175.933 176.117 -0.236 0.000 1.009 129 I CA -0.420 60.790 61.300 -0.151 0.000 1.111 129 I CB 1.547 39.473 38.000 -0.122 0.000 1.262 129 I HN 0.089 nan 8.210 nan 0.000 0.443 130 M N 7.785 127.303 119.600 -0.138 0.000 2.101 130 M HA 0.363 4.843 4.480 -0.000 0.000 0.340 130 M C -1.166 175.133 176.300 -0.001 0.000 1.057 130 M CA -0.986 54.226 55.300 -0.146 0.000 0.984 130 M CB 1.353 33.859 32.600 -0.156 0.000 1.560 130 M HN 0.470 nan 8.290 nan 0.000 0.435 131 L N 6.916 128.118 121.223 -0.035 0.000 2.462 131 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 131 L C -0.854 175.868 176.870 -0.246 0.000 1.166 131 L CA 0.560 55.283 54.840 -0.195 0.000 0.880 131 L CB 0.247 42.177 42.059 -0.215 0.000 1.142 131 L HN 0.639 nan 8.230 nan 0.000 0.473 132 I N 6.542 126.878 120.570 -0.390 0.000 2.379 132 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 132 I C 1.261 177.019 176.117 -0.599 0.000 1.063 132 I CA 0.026 61.038 61.300 -0.480 0.000 1.351 132 I CB 0.456 38.058 38.000 -0.663 0.000 1.410 132 I HN 0.757 nan 8.210 nan 0.000 0.505 133 R N 3.153 123.416 120.500 -0.395 0.000 2.206 133 R HA 0.106 4.446 4.340 -0.000 0.000 0.198 133 R C -0.144 176.003 176.300 -0.254 0.000 0.986 133 R CA 0.646 56.600 56.100 -0.244 0.000 1.029 133 R CB 0.459 30.711 30.300 -0.079 0.000 0.966 133 R HN 0.693 nan 8.270 nan 0.000 0.487 134 D N -1.282 118.906 120.400 -0.354 0.000 2.692 134 D HA 0.174 4.814 4.640 -0.000 0.000 0.290 134 D C -1.490 174.769 176.300 -0.068 0.000 1.281 134 D CA -0.415 53.496 54.000 -0.150 0.000 0.804 134 D CB 1.242 42.020 40.800 -0.037 0.000 1.331 134 D HN 0.266 nan 8.370 nan 0.000 0.432 135 H N -1.125 118.023 119.070 0.129 0.000 2.990 135 H HA 0.689 5.244 4.556 -0.000 0.000 0.343 135 H C -1.007 174.374 175.328 0.088 0.000 1.270 135 H CA -0.982 55.150 56.048 0.140 0.000 1.118 135 H CB 1.371 31.294 29.762 0.267 0.000 1.861 135 H HN 0.251 nan 8.280 nan 0.000 0.544 136 I N 2.061 122.808 120.570 0.296 0.000 2.447 136 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 136 I C -0.590 175.488 176.117 -0.064 0.000 1.023 136 I CA -0.678 60.698 61.300 0.126 0.000 1.083 136 I CB 1.742 39.771 38.000 0.048 0.000 1.245 136 I HN 0.500 nan 8.210 nan 0.000 0.434 137 N N 7.037 125.606 118.700 -0.218 0.000 2.801 137 N HA 0.333 5.073 4.740 -0.000 0.000 0.235 137 N C 0.692 175.786 175.510 -0.692 0.000 1.069 137 N CA -0.245 52.573 53.050 -0.386 0.000 0.946 137 N CB 0.635 38.934 38.487 -0.315 0.000 1.212 137 N HN 0.599 nan 8.380 nan 0.000 0.509 138 L N 2.745 123.664 121.223 -0.506 0.000 1.989 138 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 138 L C -0.593 176.141 176.870 -0.227 0.000 1.071 138 L CA 1.340 55.920 54.840 -0.433 0.000 0.749 138 L CB -1.399 40.579 42.059 -0.135 0.000 0.890 138 L HN 0.387 nan 8.230 nan 0.000 0.431 139 P HA -0.150 nan 4.420 nan 0.000 0.218 139 P C 1.546 178.885 177.300 0.065 0.000 1.148 139 P CA 1.715 64.857 63.100 0.071 0.000 0.822 139 P CB -0.216 31.627 31.700 0.238 0.000 0.784 140 G N -1.418 107.343 108.800 -0.064 0.000 2.448 140 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 140 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 140 G C 1.015 175.996 174.900 0.135 0.000 1.127 140 G CA 0.268 45.362 45.100 -0.010 0.000 0.766 140 G HN 0.142 nan 8.290 nan 0.000 0.552 141 F N 1.889 121.880 119.950 0.069 0.000 2.293 141 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 141 F C 2.761 178.597 175.800 0.059 0.000 1.086 141 F CA 0.732 58.768 58.000 0.059 0.000 1.375 141 F CB -0.423 38.606 39.000 0.049 0.000 1.045 141 F HN 0.251 nan 8.300 nan 0.000 0.516 142 S N -1.482 114.363 115.700 0.243 0.000 2.557 142 S HA 0.474 4.944 4.470 -0.000 0.000 0.223 142 S C 1.660 176.340 174.600 0.133 0.000 0.969 142 S CA 0.331 58.627 58.200 0.161 0.000 0.927 142 S CB 0.127 63.404 63.200 0.130 0.000 0.806 142 S HN 0.519 nan 8.310 nan 0.000 0.489 143 G N 1.183 110.072 108.800 0.147 0.000 2.232 143 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 143 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 143 G C -0.082 174.906 174.900 0.147 0.000 0.996 143 G CA -0.118 45.060 45.100 0.130 0.000 0.626 143 G HN 0.469 nan 8.290 nan 0.000 0.509 144 E N 1.699 122.002 120.200 0.171 0.000 1.800 144 E HA 0.142 4.492 4.350 -0.000 0.000 0.262 144 E C -0.069 176.760 176.600 0.382 0.000 1.219 144 E CA 0.093 56.643 56.400 0.249 0.000 1.051 144 E CB -0.066 29.772 29.700 0.231 0.000 1.074 144 E HN 0.450 nan 8.360 nan 0.000 0.433 145 N N 2.795 121.668 118.700 0.289 0.000 2.296 145 N HA 0.204 4.943 4.740 -0.000 0.000 0.294 145 N C -1.981 173.644 175.510 0.191 0.000 1.033 145 N CA -1.929 51.221 53.050 0.167 0.000 0.839 145 N CB 2.167 40.706 38.487 0.087 0.000 1.395 145 N HN -0.050 nan 8.380 nan 0.000 0.479 146 P HA -0.027 nan 4.420 nan 0.000 0.225 146 P C 0.973 178.301 177.300 0.046 0.000 1.148 146 P CA 0.815 63.986 63.100 0.119 0.000 0.779 146 P CB 0.569 32.250 31.700 -0.031 0.000 0.780 147 L N -1.392 119.810 121.223 -0.035 0.000 2.592 147 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 147 L C 1.654 178.496 176.870 -0.046 0.000 1.127 147 L CA -0.381 54.385 54.840 -0.123 0.000 0.884 147 L CB -0.392 41.532 42.059 -0.225 0.000 1.065 147 L HN -0.109 nan 8.230 nan 0.000 0.457 148 R N 1.433 121.953 120.500 0.033 0.000 2.585 148 R HA 0.329 4.669 4.340 -0.000 0.000 0.275 148 R C 0.336 176.654 176.300 0.030 0.000 1.018 148 R CA 1.074 57.203 56.100 0.048 0.000 1.072 148 R CB 0.238 30.596 30.300 0.096 0.000 0.953 148 R HN 0.257 nan 8.270 nan 0.000 0.419 149 G N 3.912 112.717 108.800 0.008 0.000 2.434 149 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.671 149 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.671 149 G C -2.689 172.201 174.900 -0.018 0.000 1.280 149 G CA -1.091 44.005 45.100 -0.007 0.000 0.975 149 G HN 0.554 nan 8.290 nan 0.000 0.510 150 P HA 0.298 nan 4.420 nan 0.000 0.266 150 P C -0.096 177.204 177.300 0.000 0.000 1.195 150 P CA -0.101 62.991 63.100 -0.013 0.000 0.768 150 P CB 0.444 32.141 31.700 -0.006 0.000 0.838 151 N N 1.813 120.504 118.700 -0.014 0.000 2.499 151 N HA 0.152 4.892 4.740 -0.000 0.000 0.281 151 N C -0.559 174.993 175.510 0.070 0.000 1.098 151 N CA -0.373 52.691 53.050 0.024 0.000 0.979 151 N CB 0.523 39.000 38.487 -0.017 0.000 1.121 151 N HN 0.198 nan 8.380 nan 0.000 0.466 152 E N 2.080 122.383 120.200 0.171 0.000 2.028 152 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 152 E C 0.066 176.710 176.600 0.072 0.000 0.962 152 E CA -0.048 56.428 56.400 0.127 0.000 0.784 152 E CB 0.256 30.119 29.700 0.272 0.000 1.114 152 E HN 0.607 nan 8.360 nan 0.000 0.414 153 E N 2.858 123.037 120.200 -0.035 0.000 2.273 153 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 153 E C 1.175 177.688 176.600 -0.145 0.000 1.002 153 E CA 0.755 57.112 56.400 -0.072 0.000 0.828 153 E CB 0.152 29.803 29.700 -0.082 0.000 0.747 153 E HN 0.438 nan 8.360 nan 0.000 0.491 154 R N -0.749 119.580 120.500 -0.283 0.000 2.285 154 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 154 R C 1.185 177.296 176.300 -0.314 0.000 1.068 154 R CA 0.675 56.533 56.100 -0.402 0.000 1.004 154 R CB 0.110 29.918 30.300 -0.820 0.000 0.873 154 R HN 0.137 nan 8.270 nan 0.000 0.467 155 F N -1.422 118.481 119.950 -0.078 0.000 2.390 155 F HA 0.349 4.876 4.527 -0.000 0.000 0.281 155 F C 1.444 177.019 175.800 -0.375 0.000 1.016 155 F CA 0.698 58.622 58.000 -0.126 0.000 1.286 155 F CB -0.171 38.822 39.000 -0.010 0.000 1.134 155 F HN -0.016 nan 8.300 nan 0.000 0.597 156 G N -0.785 107.796 108.800 -0.366 0.000 2.570 156 G HA2 0.478 4.438 3.960 -0.000 0.000 0.310 156 G HA3 0.478 4.438 3.960 -0.000 0.000 0.310 156 G C -1.625 173.126 174.900 -0.248 0.000 1.266 156 G CA -0.094 44.635 45.100 -0.617 0.000 0.825 156 G HN 0.167 nan 8.290 nan 0.000 0.483 157 V N -1.262 118.587 119.914 -0.109 0.000 2.863 157 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 157 V C 1.772 177.931 176.094 0.109 0.000 1.061 157 V CA 0.062 62.383 62.300 0.035 0.000 1.024 157 V CB 1.484 33.333 31.823 0.043 0.000 1.049 157 V HN 0.949 nan 8.190 nan 0.000 0.471 158 R N 2.285 122.749 120.500 -0.059 0.000 2.096 158 R HA -0.019 4.321 4.340 -0.000 0.000 0.240 158 R C 0.539 176.579 176.300 -0.434 0.000 1.139 158 R CA 2.041 57.936 56.100 -0.342 0.000 0.952 158 R CB -0.499 29.396 30.300 -0.675 0.000 0.854 158 R HN 0.731 nan 8.270 nan 0.000 0.436 159 F N 2.628 122.627 119.950 0.081 0.000 2.434 159 F HA 0.399 4.926 4.527 -0.000 0.000 0.316 159 F C -1.916 173.927 175.800 0.073 0.000 1.222 159 F CA -2.863 55.177 58.000 0.066 0.000 1.207 159 F CB 0.571 39.599 39.000 0.048 0.000 1.466 159 F HN 0.035 nan 8.300 nan 0.000 0.545 160 P HA 0.232 nan 4.420 nan 0.000 0.271 160 P C -0.280 177.100 177.300 0.133 0.000 1.216 160 P CA -0.083 63.119 63.100 0.169 0.000 0.771 160 P CB 1.351 33.170 31.700 0.199 0.000 0.864 161 A N 3.270 126.147 122.820 0.096 0.000 2.425 161 A HA 0.330 4.650 4.320 -0.000 0.000 0.249 161 A C 0.775 178.386 177.584 0.045 0.000 1.084 161 A CA -0.202 51.875 52.037 0.067 0.000 0.781 161 A CB 0.191 19.219 19.000 0.047 0.000 1.019 161 A HN 0.568 nan 8.150 nan 0.000 0.490 162 M N 1.855 121.476 119.600 0.035 0.000 2.300 162 M HA 0.070 4.550 4.480 -0.000 0.000 0.313 162 M C 1.826 178.103 176.300 -0.039 0.000 0.988 162 M CA 0.918 56.218 55.300 0.001 0.000 1.012 162 M CB -0.174 32.451 32.600 0.042 0.000 1.586 162 M HN 0.876 nan 8.290 nan 0.000 0.562 163 S N 0.081 115.776 115.700 -0.008 0.000 2.419 163 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 163 S C 1.019 175.617 174.600 -0.003 0.000 1.016 163 S CA 1.455 59.652 58.200 -0.005 0.000 0.974 163 S CB -0.548 62.659 63.200 0.011 0.000 0.786 163 S HN 0.586 nan 8.310 nan 0.000 0.492 164 D N 0.508 120.902 120.400 -0.010 0.000 2.559 164 D HA 0.523 5.163 4.640 -0.000 0.000 0.234 164 D C 1.279 177.554 176.300 -0.042 0.000 1.226 164 D CA 0.240 54.237 54.000 -0.005 0.000 0.830 164 D CB 0.070 40.870 40.800 0.000 0.000 1.028 164 D HN 0.347 nan 8.370 nan 0.000 0.492 165 A N 0.103 122.861 122.820 -0.104 0.000 1.883 165 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 165 A C 0.392 177.733 177.584 -0.405 0.000 1.186 165 A CA 0.818 52.684 52.037 -0.286 0.000 0.624 165 A CB -0.888 17.841 19.000 -0.452 0.000 0.822 165 A HN 0.344 nan 8.150 nan 0.000 0.444 166 Y N 0.894 121.174 120.300 -0.034 0.000 2.595 166 Y HA 0.363 4.913 4.550 -0.000 0.000 0.347 166 Y C 0.118 176.013 175.900 -0.008 0.000 1.025 166 Y CA -1.419 56.670 58.100 -0.018 0.000 1.295 166 Y CB -0.317 38.117 38.460 -0.043 0.000 1.147 166 Y HN 0.315 nan 8.280 nan 0.000 0.515 167 D N 2.581 123.027 120.400 0.077 0.000 2.772 167 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 167 D C 1.528 177.855 176.300 0.043 0.000 1.114 167 D CA 0.613 54.645 54.000 0.053 0.000 0.832 167 D CB 0.766 41.601 40.800 0.058 0.000 1.154 167 D HN 0.603 nan 8.370 nan 0.000 0.514 168 R N 3.077 123.596 120.500 0.031 0.000 2.066 168 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 168 R C 0.988 177.291 176.300 0.005 0.000 1.131 168 R CA 1.502 57.618 56.100 0.026 0.000 0.955 168 R CB 0.012 30.328 30.300 0.026 0.000 0.851 168 R HN 0.577 nan 8.270 nan 0.000 0.432 169 D N 0.350 120.747 120.400 -0.005 0.000 2.123 169 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 169 D C 1.899 178.160 176.300 -0.065 0.000 0.992 169 D CA 1.263 55.251 54.000 -0.020 0.000 0.833 169 D CB -0.082 40.708 40.800 -0.017 0.000 0.954 169 D HN 0.243 nan 8.370 nan 0.000 0.455 170 M N 0.215 119.745 119.600 -0.116 0.000 2.175 170 M HA -0.032 4.448 4.480 -0.000 0.000 0.264 170 M C 2.085 178.220 176.300 -0.274 0.000 1.063 170 M CA 0.989 56.111 55.300 -0.297 0.000 1.119 170 M CB -0.709 31.600 32.600 -0.484 0.000 1.377 170 M HN -0.014 nan 8.290 nan 0.000 0.415 171 R N -0.411 120.008 120.500 -0.136 0.000 2.115 171 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 171 R C 2.185 178.493 176.300 0.014 0.000 1.111 171 R CA 1.092 57.142 56.100 -0.083 0.000 0.976 171 R CB -0.160 30.131 30.300 -0.015 0.000 0.870 171 R HN 0.545 nan 8.270 nan 0.000 0.445 172 Q N 0.123 119.943 119.800 0.033 0.000 2.083 172 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 172 Q C 1.896 177.947 176.000 0.085 0.000 0.969 172 Q CA 0.978 56.835 55.803 0.091 0.000 0.838 172 Q CB 0.206 28.975 28.738 0.051 0.000 0.900 172 Q HN 0.082 nan 8.270 nan 0.000 0.436 173 K N 0.538 120.941 120.400 0.005 0.000 2.057 173 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 173 K C 2.038 178.676 176.600 0.064 0.000 1.049 173 K CA 1.210 57.499 56.287 0.003 0.000 0.931 173 K CB -0.527 31.918 32.500 -0.092 0.000 0.714 173 K HN 0.171 nan 8.250 nan 0.000 0.440 174 A N 1.916 124.747 122.820 0.018 0.000 1.892 174 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 174 A C 2.114 179.928 177.584 0.382 0.000 1.188 174 A CA 1.661 53.806 52.037 0.179 0.000 0.631 174 A CB -0.764 18.301 19.000 0.109 0.000 0.822 174 A HN 0.312 nan 8.150 nan 0.000 0.447 175 H N 0.374 119.597 119.070 0.255 0.000 2.321 175 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 175 H C 2.811 178.279 175.328 0.233 0.000 1.087 175 H CA 2.056 58.234 56.048 0.215 0.000 1.319 175 H CB -0.521 29.305 29.762 0.106 0.000 1.379 175 H HN 0.687 nan 8.280 nan 0.000 0.501 176 S N -0.280 115.599 115.700 0.298 0.000 2.382 176 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 176 S C 2.191 176.916 174.600 0.208 0.000 1.027 176 S CA 1.571 59.893 58.200 0.204 0.000 0.991 176 S CB -0.620 62.659 63.200 0.131 0.000 0.823 176 S HN 0.279 nan 8.310 nan 0.000 0.469 177 T N 0.986 115.698 114.554 0.263 0.000 2.777 177 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 177 T C 1.301 176.182 174.700 0.303 0.000 1.040 177 T CA 1.114 63.382 62.100 0.280 0.000 1.141 177 T CB -0.467 68.609 68.868 0.346 0.000 0.868 177 T HN 0.634 nan 8.240 nan 0.000 0.444 178 W N 2.408 123.800 121.300 0.153 0.000 2.363 178 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 178 W C 1.736 178.212 176.519 -0.071 0.000 1.212 178 W CA 1.061 58.316 57.345 -0.150 0.000 1.260 178 W CB -0.180 29.126 29.460 -0.257 0.000 1.131 178 W HN 0.262 nan 8.180 nan 0.000 0.530 179 K N 0.143 120.667 120.400 0.207 0.000 2.147 179 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 179 K C 2.021 178.615 176.600 -0.010 0.000 1.049 179 K CA 1.538 57.884 56.287 0.099 0.000 0.936 179 K CB -0.340 32.241 32.500 0.135 0.000 0.722 179 K HN 0.303 nan 8.250 nan 0.000 0.446 180 Q N -0.005 119.796 119.800 0.002 0.000 2.297 180 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 180 Q C 1.813 177.757 176.000 -0.094 0.000 0.962 180 Q CA 0.814 56.603 55.803 -0.025 0.000 0.879 180 Q CB 0.039 28.785 28.738 0.013 0.000 0.947 180 Q HN 0.345 nan 8.270 nan 0.000 0.462 181 M N -0.717 118.770 119.600 -0.189 0.000 2.476 181 M HA 0.029 4.508 4.480 -0.000 0.000 0.262 181 M C 0.979 177.095 176.300 -0.307 0.000 1.079 181 M CA 0.845 55.966 55.300 -0.298 0.000 1.104 181 M CB 0.157 32.431 32.600 -0.544 0.000 1.409 181 M HN 0.383 nan 8.290 nan 0.000 0.467 182 G N 1.597 110.241 108.800 -0.260 0.000 2.249 182 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 182 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 182 G C -0.306 174.450 174.900 -0.240 0.000 1.036 182 G CA -0.116 44.868 45.100 -0.194 0.000 0.824 182 G HN 0.434 nan 8.290 nan 0.000 0.504 183 E N -0.541 119.416 120.200 -0.405 0.000 2.360 183 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 183 E C 1.553 178.090 176.600 -0.105 0.000 1.022 183 E CA 0.474 56.653 56.400 -0.368 0.000 0.887 183 E CB 0.616 29.845 29.700 -0.785 0.000 0.990 183 E HN 0.682 nan 8.360 nan 0.000 0.426 184 Q N 4.210 123.982 119.800 -0.046 0.000 2.079 184 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 184 Q C 1.037 177.087 176.000 0.082 0.000 0.974 184 Q CA 1.131 56.942 55.803 0.015 0.000 0.840 184 Q CB -0.162 28.578 28.738 0.004 0.000 0.898 184 Q HN 0.192 nan 8.270 nan 0.000 0.430 185 R N 1.618 122.195 120.500 0.128 0.000 2.340 185 R HA 0.332 4.672 4.340 -0.000 0.000 0.300 185 R C -0.623 175.868 176.300 0.318 0.000 1.069 185 R CA -0.337 55.868 56.100 0.175 0.000 0.984 185 R CB 0.768 31.160 30.300 0.154 0.000 1.003 185 R HN 0.541 nan 8.270 nan 0.000 0.459 186 E N 1.045 121.355 120.200 0.183 0.000 2.408 186 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 186 E C -0.335 176.157 176.600 -0.180 0.000 1.110 186 E CA -0.355 56.125 56.400 0.134 0.000 0.929 186 E CB 0.363 30.096 29.700 0.055 0.000 0.971 186 E HN 0.193 nan 8.360 nan 0.000 0.438 187 L N 3.266 124.119 121.223 -0.616 0.000 2.369 187 L HA 0.077 4.416 4.340 -0.000 0.000 0.279 187 L C -0.431 176.192 176.870 -0.412 0.000 1.108 187 L CA 0.044 54.222 54.840 -1.104 0.000 0.852 187 L CB 0.230 41.495 42.059 -1.323 0.000 1.169 187 L HN 0.311 nan 8.230 nan 0.000 0.452 188 Q N 4.094 123.654 119.800 -0.400 0.000 2.443 188 Q HA 0.279 4.619 4.340 -0.000 0.000 0.232 188 Q C -0.533 175.397 176.000 -0.117 0.000 1.026 188 Q CA 0.070 55.729 55.803 -0.240 0.000 0.924 188 Q CB 0.942 29.349 28.738 -0.552 0.000 1.256 188 Q HN 0.716 nan 8.270 nan 0.000 0.519 189 E N -1.049 119.175 120.200 0.041 0.000 2.321 189 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 189 E C -1.188 175.500 176.600 0.147 0.000 0.902 189 E CA -0.422 56.019 56.400 0.068 0.000 0.758 189 E CB 1.546 31.320 29.700 0.125 0.000 1.213 189 E HN 0.716 nan 8.360 nan 0.000 0.426 190 G N 1.233 110.093 108.800 0.101 0.000 2.428 190 G HA2 0.294 4.254 3.960 -0.000 0.000 0.304 190 G HA3 0.294 4.254 3.960 -0.000 0.000 0.304 190 G C -1.257 173.667 174.900 0.041 0.000 1.303 190 G CA -0.597 44.572 45.100 0.114 0.000 0.825 190 G HN 0.345 nan 8.290 nan 0.000 0.484 191 T N 0.607 115.189 114.554 0.048 0.000 2.767 191 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 191 T C -1.177 173.585 174.700 0.103 0.000 0.963 191 T CA 0.074 62.199 62.100 0.041 0.000 1.019 191 T CB 1.051 69.936 68.868 0.027 0.000 0.923 191 T HN 0.460 nan 8.240 nan 0.000 0.468 192 Y N 3.940 124.232 120.300 -0.014 0.000 2.326 192 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 192 Y C -0.436 175.484 175.900 0.033 0.000 1.023 192 Y CA -0.821 57.286 58.100 0.012 0.000 1.143 192 Y CB 0.870 39.328 38.460 -0.004 0.000 1.183 192 Y HN 0.430 nan 8.280 nan 0.000 0.485 193 V N 8.947 128.588 119.914 -0.454 0.000 2.435 193 V HA 0.429 4.549 4.120 -0.000 0.000 0.290 193 V C -0.722 174.997 176.094 -0.625 0.000 1.030 193 V CA -0.804 61.277 62.300 -0.365 0.000 0.881 193 V CB 1.315 33.011 31.823 -0.213 0.000 0.983 193 V HN 0.903 nan 8.190 nan 0.000 0.445 194 M N 6.750 126.134 119.600 -0.360 0.000 2.300 194 M HA 0.555 5.035 4.480 -0.000 0.000 0.348 194 M C -1.858 174.362 176.300 -0.133 0.000 1.151 194 M CA -0.390 54.767 55.300 -0.239 0.000 1.046 194 M CB 1.394 33.968 32.600 -0.044 0.000 1.647 194 M HN 0.628 nan 8.290 nan 0.000 0.451 195 L N 2.740 123.917 121.223 -0.078 0.000 2.323 195 L HA 0.592 4.932 4.340 -0.000 0.000 0.265 195 L C 1.307 178.216 176.870 0.065 0.000 1.012 195 L CA -0.021 54.807 54.840 -0.021 0.000 0.820 195 L CB 1.827 43.854 42.059 -0.053 0.000 1.334 195 L HN 0.867 nan 8.230 nan 0.000 0.427 196 G N 0.139 108.992 108.800 0.087 0.000 2.421 196 G HA2 0.336 4.295 3.960 -0.000 0.000 0.216 196 G HA3 0.336 4.295 3.960 -0.000 0.000 0.216 196 G C 0.696 175.706 174.900 0.184 0.000 1.171 196 G CA 0.790 45.973 45.100 0.139 0.000 0.775 196 G HN 1.164 nan 8.290 nan 0.000 0.543 197 G N -0.044 108.821 108.800 0.108 0.000 2.681 197 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 197 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 197 G C -1.071 173.878 174.900 0.083 0.000 1.353 197 G CA 0.189 45.337 45.100 0.080 0.000 0.872 197 G HN 0.425 nan 8.290 nan 0.000 0.557 198 P HA 0.084 nan 4.420 nan 0.000 0.251 198 P C 0.579 177.854 177.300 -0.042 0.000 1.223 198 P CA 0.539 63.527 63.100 -0.185 0.000 0.796 198 P CB -0.191 31.290 31.700 -0.366 0.000 1.068 199 N N 0.497 119.215 118.700 0.030 0.000 2.482 199 N HA 0.002 4.742 4.740 -0.000 0.000 0.260 199 N C -0.592 175.043 175.510 0.208 0.000 1.236 199 N CA -0.169 52.949 53.050 0.113 0.000 0.938 199 N CB 0.537 39.064 38.487 0.068 0.000 1.128 199 N HN -0.211 nan 8.380 nan 0.000 0.448 200 F N 0.542 120.465 119.950 -0.044 0.000 2.380 200 F HA 0.205 4.732 4.527 -0.000 0.000 0.325 200 F C 0.917 176.704 175.800 -0.021 0.000 1.136 200 F CA -0.561 57.420 58.000 -0.031 0.000 1.171 200 F CB 0.428 39.411 39.000 -0.028 0.000 1.230 200 F HN 0.449 nan 8.300 nan 0.000 0.554 201 E N -0.150 120.100 120.200 0.084 0.000 2.408 201 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 201 E C 0.190 176.823 176.600 0.055 0.000 1.110 201 E CA -0.196 56.227 56.400 0.039 0.000 0.929 201 E CB 0.187 29.876 29.700 -0.019 0.000 0.971 201 E HN 0.591 nan 8.360 nan 0.000 0.438 202 T N -2.142 112.432 114.554 0.035 0.000 2.824 202 T HA 0.176 4.526 4.350 -0.000 0.000 0.277 202 T C 1.230 175.920 174.700 -0.017 0.000 0.975 202 T CA -0.785 61.334 62.100 0.032 0.000 0.966 202 T CB 0.649 69.549 68.868 0.053 0.000 1.054 202 T HN 0.117 nan 8.240 nan 0.000 0.533 203 V N 1.311 121.183 119.914 -0.069 0.000 2.295 203 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 203 V C 3.149 179.155 176.094 -0.146 0.000 1.049 203 V CA 2.302 64.469 62.300 -0.222 0.000 1.024 203 V CB -1.665 29.759 31.823 -0.664 0.000 0.648 203 V HN 1.074 nan 8.190 nan 0.000 0.447 204 A N -0.320 122.475 122.820 -0.041 0.000 1.940 204 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 204 A C 2.153 179.737 177.584 -0.000 0.000 1.176 204 A CA 2.178 54.227 52.037 0.019 0.000 0.631 204 A CB -0.482 18.571 19.000 0.088 0.000 0.814 204 A HN 0.668 nan 8.150 nan 0.000 0.446 205 E N -1.035 119.164 120.200 -0.001 0.000 2.072 205 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 205 E C 2.077 178.661 176.600 -0.027 0.000 0.982 205 E CA 1.077 57.473 56.400 -0.006 0.000 0.803 205 E CB -0.357 29.343 29.700 0.000 0.000 0.755 205 E HN 0.677 nan 8.360 nan 0.000 0.453 206 C N 0.831 120.106 119.300 -0.043 0.000 2.413 206 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 206 C C 2.581 177.536 174.990 -0.059 0.000 1.236 206 C CA 0.724 59.708 59.018 -0.057 0.000 1.735 206 C CB -0.871 26.830 27.740 -0.065 0.000 2.031 206 C HN 0.387 nan 8.230 nan 0.000 0.474 207 R N 0.376 120.840 120.500 -0.061 0.000 2.081 207 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 207 R C 2.239 178.519 176.300 -0.032 0.000 1.131 207 R CA 1.226 57.296 56.100 -0.051 0.000 0.960 207 R CB -0.594 29.678 30.300 -0.048 0.000 0.856 207 R HN 0.564 nan 8.270 nan 0.000 0.436 208 L N 1.173 122.384 121.223 -0.021 0.000 1.990 208 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 208 L C 2.090 178.953 176.870 -0.011 0.000 1.072 208 L CA 1.590 56.426 54.840 -0.007 0.000 0.755 208 L CB -0.240 41.822 42.059 0.004 0.000 0.889 208 L HN 0.194 nan 8.230 nan 0.000 0.432 209 L N -0.470 120.739 121.223 -0.024 0.000 2.046 209 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 209 L C 2.828 179.673 176.870 -0.041 0.000 1.077 209 L CA 1.195 56.015 54.840 -0.033 0.000 0.747 209 L CB -0.625 41.399 42.059 -0.058 0.000 0.896 209 L HN 0.313 nan 8.230 nan 0.000 0.432 210 R N 0.965 121.435 120.500 -0.051 0.000 2.081 210 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 210 R C 1.831 178.105 176.300 -0.043 0.000 1.131 210 R CA 1.574 57.637 56.100 -0.061 0.000 0.960 210 R CB -0.549 29.709 30.300 -0.070 0.000 0.856 210 R HN 0.276 nan 8.270 nan 0.000 0.436 211 N N 0.026 118.709 118.700 -0.029 0.000 2.453 211 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 211 N C 1.039 176.545 175.510 -0.006 0.000 1.041 211 N CA 0.740 53.780 53.050 -0.017 0.000 0.900 211 N CB 0.004 38.485 38.487 -0.010 0.000 0.961 211 N HN 0.280 nan 8.380 nan 0.000 0.443 212 L N -1.122 120.101 121.223 0.000 0.000 2.599 212 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 212 L C 1.073 177.952 176.870 0.016 0.000 1.141 212 L CA 0.315 55.168 54.840 0.021 0.000 0.877 212 L CB -0.280 41.803 42.059 0.040 0.000 1.009 212 L HN 0.231 nan 8.230 nan 0.000 0.447 213 G N 0.059 108.854 108.800 -0.007 0.000 2.131 213 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 213 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 213 G C 0.258 175.144 174.900 -0.023 0.000 0.990 213 G CA -0.055 45.037 45.100 -0.013 0.000 0.671 213 G HN 0.460 nan 8.290 nan 0.000 0.521 214 A N -0.158 122.641 122.820 -0.035 0.000 2.327 214 A HA 0.667 4.987 4.320 -0.000 0.000 0.283 214 A C 0.931 178.463 177.584 -0.088 0.000 1.127 214 A CA 0.367 52.375 52.037 -0.049 0.000 0.810 214 A CB 0.551 19.511 19.000 -0.066 0.000 1.066 214 A HN 0.161 nan 8.150 nan 0.000 0.492 215 D N 0.549 120.903 120.400 -0.077 0.000 2.338 215 D HA 0.311 4.951 4.640 -0.000 0.000 0.208 215 D C 0.548 176.788 176.300 -0.099 0.000 0.997 215 D CA 1.361 55.253 54.000 -0.179 0.000 0.880 215 D CB 0.601 41.330 40.800 -0.119 0.000 0.980 215 D HN 0.667 nan 8.370 nan 0.000 0.509 216 A N 0.548 123.390 122.820 0.037 0.000 2.539 216 A HA 0.563 4.883 4.320 -0.000 0.000 0.296 216 A C -1.396 176.135 177.584 -0.088 0.000 1.073 216 A CA -0.579 51.516 52.037 0.096 0.000 0.700 216 A CB 2.438 21.625 19.000 0.312 0.000 1.296 216 A HN -0.062 nan 8.150 nan 0.000 0.405 217 V N 0.869 120.707 119.914 -0.128 0.000 2.680 217 V HA 0.941 5.061 4.120 -0.000 0.000 0.309 217 V C 0.182 176.119 176.094 -0.263 0.000 1.052 217 V CA 0.715 62.831 62.300 -0.307 0.000 0.908 217 V CB 1.713 33.406 31.823 -0.217 0.000 1.001 217 V HN 1.889 nan 8.190 nan 0.000 0.431 218 G N 4.459 113.011 108.800 -0.413 0.000 2.749 218 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 218 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 218 G C -0.821 174.099 174.900 0.033 0.000 1.352 218 G CA -0.601 44.484 45.100 -0.024 0.000 0.789 218 G HN 0.682 nan 8.290 nan 0.000 0.509 219 M N 1.254 120.994 119.600 0.233 0.000 2.809 219 M HA 0.348 4.828 4.480 -0.000 0.000 0.388 219 M C 0.248 176.768 176.300 0.367 0.000 1.248 219 M CA -0.299 55.169 55.300 0.280 0.000 0.885 219 M CB 0.901 33.715 32.600 0.356 0.000 1.386 219 M HN 0.638 nan 8.290 nan 0.000 0.509 220 S N -2.769 113.137 115.700 0.344 0.000 2.930 220 S HA 0.621 5.091 4.470 -0.000 0.000 0.306 220 S C 0.499 175.175 174.600 0.128 0.000 1.238 220 S CA 0.243 58.569 58.200 0.210 0.000 1.000 220 S CB 1.528 64.826 63.200 0.164 0.000 1.342 220 S HN 0.217 nan 8.310 nan 0.000 0.575 221 T N 0.260 114.804 114.554 -0.016 0.000 12.724 221 T HA -0.282 4.068 4.350 -0.000 0.000 0.418 221 T C 1.408 176.041 174.700 -0.111 0.000 1.446 221 T CA 1.826 63.869 62.100 -0.095 0.000 2.382 221 T CB -2.264 66.462 68.868 -0.236 0.000 2.829 221 T HN 1.110 nan 8.240 nan 0.000 0.744 222 V N 3.707 123.558 119.914 -0.104 0.000 2.278 222 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 222 V C 0.232 176.121 176.094 -0.342 0.000 1.062 222 V CA 2.742 64.863 62.300 -0.298 0.000 1.038 222 V CB -1.643 29.927 31.823 -0.420 0.000 0.646 222 V HN 0.566 nan 8.190 nan 0.000 0.447 223 P HA -0.156 nan 4.420 nan 0.000 0.217 223 P C 1.421 178.557 177.300 -0.274 0.000 1.150 223 P CA 1.492 64.295 63.100 -0.495 0.000 0.832 223 P CB 0.067 31.267 31.700 -0.835 0.000 0.787 224 E N -0.117 119.964 120.200 -0.199 0.000 2.077 224 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 224 E C 2.211 178.733 176.600 -0.132 0.000 0.989 224 E CA 0.943 57.258 56.400 -0.141 0.000 0.800 224 E CB -0.687 28.949 29.700 -0.107 0.000 0.746 224 E HN 0.007 nan 8.360 nan 0.000 0.452 225 V N 1.367 121.202 119.914 -0.131 0.000 2.295 225 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 225 V C 2.224 178.252 176.094 -0.111 0.000 1.049 225 V CA 1.565 63.786 62.300 -0.132 0.000 1.024 225 V CB -0.385 31.370 31.823 -0.112 0.000 0.648 225 V HN 0.275 nan 8.190 nan 0.000 0.447 226 I N -0.383 120.129 120.570 -0.097 0.000 2.163 226 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 226 I C 2.369 178.447 176.117 -0.065 0.000 1.085 226 I CA 1.471 62.731 61.300 -0.065 0.000 1.347 226 I CB -0.412 37.527 38.000 -0.101 0.000 1.044 226 I HN 0.150 nan 8.210 nan 0.000 0.408 227 V N 0.918 120.767 119.914 -0.109 0.000 2.407 227 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 227 V C 2.650 178.697 176.094 -0.078 0.000 1.055 227 V CA 1.863 64.098 62.300 -0.108 0.000 1.049 227 V CB -0.964 30.756 31.823 -0.172 0.000 0.662 227 V HN 0.494 nan 8.190 nan 0.000 0.455 228 A N -0.058 122.708 122.820 -0.090 0.000 1.877 228 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 228 A C 2.356 179.909 177.584 -0.051 0.000 1.186 228 A CA 1.419 53.411 52.037 -0.075 0.000 0.620 228 A CB -0.444 18.507 19.000 -0.081 0.000 0.822 228 A HN 0.376 nan 8.150 nan 0.000 0.443 229 R N -0.688 119.782 120.500 -0.050 0.000 2.096 229 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 229 R C 2.135 178.445 176.300 0.017 0.000 1.127 229 R CA 1.564 57.644 56.100 -0.033 0.000 0.968 229 R CB -1.256 29.016 30.300 -0.047 0.000 0.861 229 R HN 0.867 nan 8.270 nan 0.000 0.440 230 H N 0.445 119.479 119.070 -0.060 0.000 2.352 230 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 230 H C 1.229 176.546 175.328 -0.017 0.000 1.097 230 H CA 1.881 57.906 56.048 -0.039 0.000 1.311 230 H CB 0.212 29.939 29.762 -0.059 0.000 1.377 230 H HN 0.332 nan 8.280 nan 0.000 0.504 231 C N -0.282 118.972 119.300 -0.077 0.000 2.559 231 C HA 0.565 5.024 4.460 -0.000 0.000 0.300 231 C C 1.649 176.615 174.990 -0.041 0.000 1.288 231 C CA 0.179 59.148 59.018 -0.081 0.000 1.699 231 C CB -0.793 26.929 27.740 -0.031 0.000 1.819 231 C HN 0.752 nan 8.230 nan 0.000 0.600 232 G N 0.936 109.707 108.800 -0.049 0.000 2.143 232 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.249 232 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.249 232 G C -0.116 174.774 174.900 -0.017 0.000 0.981 232 G CA 0.281 45.364 45.100 -0.029 0.000 0.665 232 G HN 0.681 nan 8.290 nan 0.000 0.528 233 L N 0.297 121.507 121.223 -0.021 0.000 2.417 233 L HA 0.398 4.738 4.340 -0.000 0.000 0.268 233 L C 1.371 178.227 176.870 -0.023 0.000 1.158 233 L CA -0.771 54.059 54.840 -0.017 0.000 0.819 233 L CB 0.774 42.820 42.059 -0.021 0.000 1.112 233 L HN 0.299 nan 8.230 nan 0.000 0.458 234 R N 1.960 122.458 120.500 -0.004 0.000 2.438 234 R HA 0.510 4.850 4.340 -0.000 0.000 0.287 234 R C -1.338 174.969 176.300 0.010 0.000 1.077 234 R CA -0.372 55.738 56.100 0.016 0.000 1.034 234 R CB 0.982 31.314 30.300 0.053 0.000 0.993 234 R HN 0.442 nan 8.270 nan 0.000 0.459 235 V N 5.658 125.572 119.914 -0.000 0.000 2.823 235 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 235 V C -0.912 175.251 176.094 0.116 0.000 1.072 235 V CA -0.671 61.603 62.300 -0.044 0.000 0.937 235 V CB 1.648 33.348 31.823 -0.205 0.000 1.013 235 V HN 0.811 nan 8.190 nan 0.000 0.430 236 F N 0.962 120.877 119.950 -0.057 0.000 2.688 236 F HA 0.960 5.487 4.527 -0.000 0.000 0.308 236 F C -0.323 175.409 175.800 -0.113 0.000 1.117 236 F CA -0.307 57.661 58.000 -0.053 0.000 0.976 236 F CB 1.463 40.400 39.000 -0.106 0.000 1.291 236 F HN 0.830 nan 8.300 nan 0.000 0.439 237 G N 1.012 109.731 108.800 -0.135 0.000 2.645 237 G HA2 0.730 4.690 3.960 -0.000 0.000 0.292 237 G HA3 0.730 4.690 3.960 -0.000 0.000 0.292 237 G C -2.515 171.962 174.900 -0.705 0.000 1.415 237 G CA -1.019 43.899 45.100 -0.303 0.000 0.785 237 G HN 0.654 nan 8.290 nan 0.000 0.483 238 F N -0.527 119.406 119.950 -0.029 0.000 2.613 238 F HA 0.705 5.232 4.527 -0.000 0.000 0.310 238 F C 0.198 175.958 175.800 -0.067 0.000 1.085 238 F CA -0.842 57.140 58.000 -0.030 0.000 0.945 238 F CB 2.713 41.734 39.000 0.036 0.000 1.298 238 F HN 0.348 nan 8.300 nan 0.000 0.455 239 S N 2.000 117.773 115.700 0.123 0.000 2.473 239 S HA 0.593 5.063 4.470 -0.000 0.000 0.307 239 S C -1.330 173.324 174.600 0.091 0.000 1.094 239 S CA -0.496 57.750 58.200 0.076 0.000 1.070 239 S CB 1.547 64.806 63.200 0.098 0.000 1.019 239 S HN 0.519 nan 8.310 nan 0.000 0.480 240 L N 5.247 126.524 121.223 0.091 0.000 2.255 240 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 240 L C -0.736 176.180 176.870 0.075 0.000 1.046 240 L CA -0.287 54.595 54.840 0.070 0.000 0.816 240 L CB 0.190 42.295 42.059 0.076 0.000 1.197 240 L HN 0.497 nan 8.230 nan 0.000 0.427 241 I N 5.559 126.155 120.570 0.043 0.000 2.372 241 I HA 0.040 4.209 4.170 -0.000 0.000 0.298 241 I C 1.524 177.690 176.117 0.082 0.000 1.137 241 I CA 0.269 61.616 61.300 0.078 0.000 1.314 241 I CB -0.211 37.819 38.000 0.049 0.000 1.444 241 I HN 0.774 nan 8.210 nan 0.000 0.541 242 T N 2.264 116.879 114.554 0.102 0.000 3.088 242 T HA 0.026 4.376 4.350 -0.000 0.000 0.259 242 T C 0.510 175.271 174.700 0.102 0.000 1.122 242 T CA 0.094 62.253 62.100 0.098 0.000 1.095 242 T CB -0.321 68.613 68.868 0.111 0.000 0.930 242 T HN 0.686 nan 8.240 nan 0.000 0.508 243 N N -0.875 117.895 118.700 0.116 0.000 2.815 243 N HA 0.268 5.008 4.740 -0.000 0.000 0.253 243 N C -2.052 173.527 175.510 0.116 0.000 1.202 243 N CA -1.117 52.000 53.050 0.111 0.000 0.925 243 N CB 1.129 39.692 38.487 0.127 0.000 1.622 243 N HN -0.035 nan 8.380 nan 0.000 0.497 244 K N 1.328 121.787 120.400 0.098 0.000 2.285 244 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 244 K C -0.533 176.108 176.600 0.069 0.000 1.072 244 K CA -0.795 55.547 56.287 0.091 0.000 0.913 244 K CB 1.150 33.696 32.500 0.077 0.000 1.067 244 K HN 0.366 nan 8.250 nan 0.000 0.479 245 V N 4.836 124.784 119.914 0.058 0.000 2.655 245 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 245 V C 0.709 176.809 176.094 0.011 0.000 1.044 245 V CA -0.258 62.066 62.300 0.040 0.000 1.095 245 V CB 0.305 32.136 31.823 0.014 0.000 0.952 245 V HN 0.592 nan 8.190 nan 0.000 0.485 246 I N 6.461 127.035 120.570 0.006 0.000 2.452 246 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 246 I C 0.855 176.933 176.117 -0.066 0.000 1.079 246 I CA 0.108 61.394 61.300 -0.023 0.000 1.387 246 I CB 1.249 39.237 38.000 -0.020 0.000 1.404 246 I HN 0.638 nan 8.210 nan 0.000 0.522 247 M N 3.665 123.220 119.600 -0.076 0.000 2.502 247 M HA 0.170 4.650 4.480 -0.000 0.000 0.243 247 M C 0.048 176.247 176.300 -0.167 0.000 1.130 247 M CA 0.541 55.777 55.300 -0.108 0.000 1.055 247 M CB -0.518 32.036 32.600 -0.077 0.000 1.457 247 M HN 0.411 nan 8.290 nan 0.000 0.488 248 D N -1.223 119.075 120.400 -0.171 0.000 2.531 248 D HA 0.370 5.010 4.640 -0.000 0.000 0.244 248 D C -1.003 175.152 176.300 -0.242 0.000 1.090 248 D CA -0.441 53.432 54.000 -0.212 0.000 0.989 248 D CB 1.358 42.122 40.800 -0.060 0.000 1.433 248 D HN -0.041 nan 8.370 nan 0.000 0.492 249 Y N 0.683 120.988 120.300 0.008 0.000 2.300 249 Y HA 0.417 4.967 4.550 -0.000 0.000 0.328 249 Y C 1.511 177.416 175.900 0.008 0.000 1.270 249 Y CA -0.237 57.868 58.100 0.008 0.000 1.352 249 Y CB 0.309 38.773 38.460 0.007 0.000 1.286 249 Y HN 0.435 nan 8.280 nan 0.000 0.536 268 A N -0.140 122.704 122.820 0.039 0.000 1.978 268 A HA 0.102 4.422 4.320 -0.000 0.000 0.220 268 A C 2.212 179.816 177.584 0.032 0.000 1.170 268 A CA 2.894 54.955 52.037 0.039 0.000 0.636 268 A CB -0.761 18.261 19.000 0.037 0.000 0.810 268 A HN 1.377 nan 8.150 nan 0.000 0.448 269 Q N 0.036 119.850 119.800 0.023 0.000 2.079 269 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 269 Q C 2.169 178.178 176.000 0.016 0.000 0.974 269 Q CA 2.097 57.908 55.803 0.014 0.000 0.840 269 Q CB -0.708 28.033 28.738 0.004 0.000 0.898 269 Q HN 0.819 nan 8.270 nan 0.000 0.430 270 K N -0.472 119.939 120.400 0.019 0.000 2.097 270 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 270 K C 2.108 178.753 176.600 0.075 0.000 1.049 270 K CA 1.405 57.701 56.287 0.015 0.000 0.933 270 K CB -0.221 32.286 32.500 0.011 0.000 0.717 270 K HN 0.382 nan 8.250 nan 0.000 0.442 271 L N 1.982 123.257 121.223 0.087 0.000 2.046 271 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 271 L C 1.686 178.592 176.870 0.059 0.000 1.077 271 L CA 1.801 56.699 54.840 0.096 0.000 0.747 271 L CB -0.410 41.684 42.059 0.059 0.000 0.896 271 L HN 0.208 nan 8.230 nan 0.000 0.432 272 E N -0.873 119.350 120.200 0.038 0.000 2.077 272 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 272 E C 2.131 178.747 176.600 0.027 0.000 0.989 272 E CA 1.593 58.004 56.400 0.019 0.000 0.800 272 E CB -0.150 29.558 29.700 0.013 0.000 0.746 272 E HN 0.666 nan 8.360 nan 0.000 0.452 273 Q N 0.013 119.839 119.800 0.042 0.000 2.079 273 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 273 Q C 1.969 178.035 176.000 0.110 0.000 0.974 273 Q CA 1.203 57.033 55.803 0.045 0.000 0.840 273 Q CB -0.227 28.518 28.738 0.013 0.000 0.898 273 Q HN 0.314 nan 8.270 nan 0.000 0.430 274 F N 0.601 120.509 119.950 -0.069 0.000 2.069 274 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 274 F C 2.033 177.784 175.800 -0.082 0.000 1.113 274 F CA 0.829 58.786 58.000 -0.072 0.000 1.214 274 F CB 0.132 39.092 39.000 -0.068 0.000 0.978 274 F HN -0.138 nan 8.300 nan 0.000 0.474 275 V N -0.659 119.164 119.914 -0.152 0.000 2.407 275 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 275 V C 2.461 178.521 176.094 -0.057 0.000 1.055 275 V CA 1.927 64.123 62.300 -0.175 0.000 1.049 275 V CB -0.831 30.935 31.823 -0.095 0.000 0.662 275 V HN 0.463 nan 8.190 nan 0.000 0.455 276 S N -0.198 115.491 115.700 -0.019 0.000 2.356 276 S HA -0.134 4.335 4.470 -0.000 0.000 0.223 276 S C 1.913 176.517 174.600 0.008 0.000 1.032 276 S CA 1.630 59.831 58.200 0.000 0.000 1.005 276 S CB -0.284 62.920 63.200 0.007 0.000 0.867 276 S HN 0.544 nan 8.310 nan 0.000 0.449 277 L N 0.960 122.196 121.223 0.022 0.000 2.093 277 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 277 L C 2.373 179.249 176.870 0.010 0.000 1.085 277 L CA 0.946 55.807 54.840 0.036 0.000 0.755 277 L CB -0.664 41.452 42.059 0.095 0.000 0.904 277 L HN 0.329 nan 8.230 nan 0.000 0.435 278 L N -0.847 120.348 121.223 -0.046 0.000 2.265 278 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 278 L C 2.742 179.612 176.870 0.001 0.000 1.117 278 L CA 0.521 55.317 54.840 -0.072 0.000 0.782 278 L CB -0.391 41.565 42.059 -0.171 0.000 0.914 278 L HN 0.336 nan 8.230 nan 0.000 0.441 279 M N -0.273 119.346 119.600 0.031 0.000 2.106 279 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 279 M C 2.536 178.852 176.300 0.027 0.000 1.068 279 M CA 2.048 57.376 55.300 0.045 0.000 1.100 279 M CB -1.268 31.350 32.600 0.029 0.000 1.351 279 M HN 0.318 nan 8.290 nan 0.000 0.404 280 A N -1.113 121.716 122.820 0.015 0.000 2.067 280 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 280 A C 2.366 179.953 177.584 0.004 0.000 1.158 280 A CA 1.697 53.741 52.037 0.011 0.000 0.661 280 A CB -0.521 18.487 19.000 0.012 0.000 0.801 280 A HN 0.491 nan 8.150 nan 0.000 0.452 281 S N -0.686 115.009 115.700 -0.009 0.000 2.524 281 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 281 S C 0.554 175.132 174.600 -0.037 0.000 0.987 281 S CA -0.305 57.879 58.200 -0.027 0.000 0.909 281 S CB -0.171 62.998 63.200 -0.052 0.000 0.781 281 S HN 0.489 nan 8.310 nan 0.000 0.521 282 I N 4.638 125.200 120.570 -0.012 0.000 2.452 282 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 282 I C -2.012 174.116 176.117 0.017 0.000 1.079 282 I CA -2.051 59.258 61.300 0.015 0.000 1.387 282 I CB 0.531 38.582 38.000 0.086 0.000 1.404 282 I HN 0.014 nan 8.210 nan 0.000 0.522 283 P HA 0.056 nan 4.420 nan 0.000 0.266 283 P C -0.302 177.009 177.300 0.020 0.000 1.195 283 P CA 0.005 63.113 63.100 0.013 0.000 0.768 283 P CB 1.006 32.713 31.700 0.010 0.000 0.838 284 V N 0.000 119.924 119.914 0.016 0.000 2.409 284 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 284 V CA 0.000 62.310 62.300 0.017 0.000 1.235 284 V CB 0.000 31.832 31.823 0.015 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556