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 3bjf_1_B DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQNLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.018 176.000 0.030 0.000 1.003 14 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 14 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 15 T N 3.207 117.785 114.554 0.041 0.000 2.907 15 T HA 0.271 4.626 4.350 0.008 0.000 0.292 15 T C -0.700 174.036 174.700 0.060 0.000 1.043 15 T CA -0.014 62.112 62.100 0.043 0.000 1.003 15 T CB 1.506 70.396 68.868 0.036 0.000 1.084 15 T HN 0.715 nan 8.240 nan 0.000 0.483 16 Q N 2.361 122.198 119.800 0.060 0.000 2.408 16 Q HA -0.319 4.026 4.340 0.008 0.000 0.290 16 Q C -0.347 175.716 176.000 0.104 0.000 1.221 16 Q CA 0.656 56.506 55.803 0.079 0.000 0.895 16 Q CB -1.718 27.066 28.738 0.077 0.000 1.241 16 Q HN 0.689 nan 8.270 nan 0.000 0.494 17 Q N -1.913 117.939 119.800 0.088 0.000 2.461 17 Q HA -0.214 4.131 4.340 0.008 0.000 0.273 17 Q C 0.759 176.838 176.000 0.132 0.000 1.163 17 Q CA 1.549 57.406 55.803 0.091 0.000 0.929 17 Q CB -2.096 26.690 28.738 0.081 0.000 1.334 17 Q HN 0.785 nan 8.270 nan 0.000 0.499 18 L N -1.322 119.981 121.223 0.133 0.000 2.275 18 L HA -0.143 4.202 4.340 0.008 0.000 0.215 18 L C 2.390 179.372 176.870 0.187 0.000 1.119 18 L CA 1.323 56.255 54.840 0.153 0.000 0.790 18 L CB -0.418 41.713 42.059 0.119 0.000 0.919 18 L HN 0.486 nan 8.230 nan 0.000 0.443 19 H N 0.173 119.275 119.070 0.053 0.000 2.326 19 H HA -0.134 4.430 4.556 0.012 0.000 0.301 19 H C 2.220 177.577 175.328 0.048 0.000 1.081 19 H CA 1.098 57.169 56.048 0.039 0.000 1.334 19 H CB 0.434 30.202 29.762 0.010 0.000 1.385 19 H HN 0.337 nan 8.280 nan 0.000 0.504 20 A N 1.162 123.968 122.820 -0.023 0.000 1.972 20 A HA -0.091 4.234 4.320 0.008 0.000 0.219 20 A C 2.577 180.270 177.584 0.182 0.000 1.169 20 A CA 1.326 53.287 52.037 -0.128 0.000 0.635 20 A CB -0.920 17.900 19.000 -0.301 0.000 0.810 20 A HN 0.595 nan 8.150 nan 0.000 0.446 21 A N -0.321 122.651 122.820 0.254 0.000 1.978 21 A HA -0.124 4.201 4.320 0.008 0.000 0.220 21 A C 2.045 179.805 177.584 0.292 0.000 1.170 21 A CA 1.751 53.997 52.037 0.347 0.000 0.636 21 A CB -0.550 18.610 19.000 0.268 0.000 0.810 21 A HN 0.558 nan 8.150 nan 0.000 0.448 22 M N -0.042 119.676 119.600 0.197 0.000 2.563 22 M HA 0.230 4.715 4.480 0.008 0.000 0.231 22 M C 0.845 177.232 176.300 0.146 0.000 1.136 22 M CA 0.008 55.403 55.300 0.157 0.000 1.026 22 M CB -0.245 32.436 32.600 0.135 0.000 1.597 22 M HN 0.364 nan 8.290 nan 0.000 0.495 23 A N 1.002 123.919 122.820 0.161 0.000 2.498 23 A HA 0.037 4.362 4.320 0.008 0.000 0.239 23 A C 0.547 178.253 177.584 0.205 0.000 1.068 23 A CA -0.122 51.972 52.037 0.094 0.000 0.766 23 A CB 0.215 19.200 19.000 -0.024 0.000 1.003 23 A HN 0.298 nan 8.150 nan 0.000 0.497 24 D N 0.109 120.586 120.400 0.128 0.000 2.349 24 D HA 0.057 4.702 4.640 0.008 0.000 0.215 24 D C 0.755 177.166 176.300 0.185 0.000 1.016 24 D CA 1.558 55.648 54.000 0.151 0.000 0.870 24 D CB 0.168 41.019 40.800 0.085 0.000 0.917 24 D HN 0.748 nan 8.370 nan 0.000 0.524 25 T N -3.669 110.971 114.554 0.144 0.000 2.883 25 T HA 0.261 4.616 4.350 0.008 0.000 0.296 25 T C 0.489 175.179 174.700 -0.017 0.000 1.117 25 T CA -0.849 61.329 62.100 0.130 0.000 1.006 25 T CB 1.309 70.216 68.868 0.065 0.000 1.191 25 T HN -0.196 nan 8.240 nan 0.000 0.508 26 F N 1.104 120.982 119.950 -0.120 0.000 2.206 26 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 26 F C 1.825 177.519 175.800 -0.177 0.000 1.090 26 F CA 0.891 58.704 58.000 -0.311 0.000 1.323 26 F CB -0.444 38.501 39.000 -0.092 0.000 1.028 26 F HN 0.524 nan 8.300 nan 0.000 0.492 27 L N 0.882 122.021 121.223 -0.140 0.000 2.012 27 L HA -0.183 4.162 4.340 0.008 0.000 0.210 27 L C 2.258 178.977 176.870 -0.252 0.000 1.073 27 L CA 2.359 57.077 54.840 -0.203 0.000 0.748 27 L CB -1.256 40.768 42.059 -0.058 0.000 0.891 27 L HN 0.233 nan 8.230 nan 0.000 0.431 28 E N -1.364 118.723 120.200 -0.188 0.000 2.150 28 E HA -0.272 4.082 4.350 0.008 0.000 0.193 28 E C 2.206 178.644 176.600 -0.269 0.000 0.985 28 E CA 1.455 57.744 56.400 -0.185 0.000 0.814 28 E CB -0.322 29.309 29.700 -0.116 0.000 0.752 28 E HN 0.738 nan 8.360 nan 0.000 0.466 29 H N -0.209 118.585 119.070 -0.461 0.000 2.319 29 H HA -0.086 4.478 4.556 0.014 0.000 0.299 29 H C 1.921 176.960 175.328 -0.482 0.000 1.092 29 H CA 2.535 58.257 56.048 -0.543 0.000 1.302 29 H CB -0.169 29.012 29.762 -0.968 0.000 1.373 29 H HN 0.176 nan 8.280 nan 0.000 0.497 30 M N -0.751 118.460 119.600 -0.648 0.000 2.086 30 M HA -0.209 4.275 4.480 0.008 0.000 0.261 30 M C 2.546 178.619 176.300 -0.379 0.000 1.067 30 M CA 1.569 56.531 55.300 -0.563 0.000 1.116 30 M CB -0.362 31.920 32.600 -0.529 0.000 1.348 30 M HN 0.424 nan 8.290 nan 0.000 0.407 31 C N 0.041 119.158 119.300 -0.304 0.000 2.403 31 C HA -0.143 4.322 4.460 0.008 0.000 0.282 31 C C 2.514 177.384 174.990 -0.200 0.000 1.297 31 C CA 0.951 59.843 59.018 -0.209 0.000 1.785 31 C CB -1.341 26.300 27.740 -0.165 0.000 1.963 31 C HN 0.458 nan 8.230 nan 0.000 0.507 32 R N -0.161 120.175 120.500 -0.275 0.000 2.300 32 R HA 0.209 4.554 4.340 0.008 0.000 0.199 32 R C 0.247 176.427 176.300 -0.201 0.000 0.920 32 R CA -0.075 55.880 56.100 -0.242 0.000 1.046 32 R CB -0.073 30.003 30.300 -0.373 0.000 0.984 32 R HN 0.482 nan 8.270 nan 0.000 0.493 33 L N 2.353 123.420 121.223 -0.261 0.000 2.559 33 L HA -0.042 4.303 4.340 0.008 0.000 0.274 33 L C -0.071 176.739 176.870 -0.101 0.000 1.205 33 L CA 0.398 55.121 54.840 -0.196 0.000 0.907 33 L CB 0.036 41.969 42.059 -0.210 0.000 1.153 33 L HN -0.018 nan 8.230 nan 0.000 0.490 34 D N 3.727 124.094 120.400 -0.055 0.000 2.549 34 D HA 0.206 4.851 4.640 0.008 0.000 0.251 34 D C 0.762 177.055 176.300 -0.013 0.000 1.153 34 D CA -0.611 53.376 54.000 -0.022 0.000 0.861 34 D CB 1.357 42.162 40.800 0.008 0.000 1.207 34 D HN 0.456 nan 8.370 nan 0.000 0.543 35 I N -0.087 120.474 120.570 -0.015 0.000 3.083 35 I HA 0.033 4.208 4.170 0.008 0.000 0.273 35 I C 0.150 176.266 176.117 -0.002 0.000 1.297 35 I CA 0.764 62.058 61.300 -0.009 0.000 1.452 35 I CB 0.168 38.161 38.000 -0.012 0.000 1.078 35 I HN 0.028 nan 8.210 nan 0.000 0.484 36 D N 1.040 121.440 120.400 -0.000 0.000 2.368 36 D HA 0.102 4.747 4.640 0.008 0.000 0.218 36 D C 0.484 176.789 176.300 0.009 0.000 1.112 36 D CA 0.343 54.345 54.000 0.003 0.000 0.834 36 D CB 0.572 41.372 40.800 0.000 0.000 0.953 36 D HN 0.248 nan 8.370 nan 0.000 0.505 37 S N 1.826 117.534 115.700 0.014 0.000 2.488 37 S HA 0.404 4.878 4.470 0.008 0.000 0.310 37 S C -2.693 171.922 174.600 0.026 0.000 1.093 37 S CA -1.555 56.660 58.200 0.023 0.000 1.129 37 S CB 0.710 63.929 63.200 0.033 0.000 0.989 37 S HN -0.211 nan 8.310 nan 0.000 0.479 38 P HA 0.280 nan 4.420 nan 0.000 0.271 38 P C -2.492 174.829 177.300 0.036 0.000 1.216 38 P CA -1.228 61.888 63.100 0.027 0.000 0.776 38 P CB 0.197 31.911 31.700 0.023 0.000 0.881 39 P HA 0.191 nan 4.420 nan 0.000 0.278 39 P C 0.179 177.505 177.300 0.042 0.000 1.266 39 P CA -0.419 62.709 63.100 0.047 0.000 0.807 39 P CB 0.688 32.419 31.700 0.052 0.000 1.094 40 I N -1.686 118.908 120.570 0.040 0.000 3.473 40 I HA 0.109 4.283 4.170 0.008 0.000 0.251 40 I C 1.664 177.806 176.117 0.042 0.000 1.240 40 I CA -0.022 61.296 61.300 0.030 0.000 1.030 40 I CB -0.464 37.536 38.000 -0.000 0.000 1.541 40 I HN 0.397 nan 8.210 nan 0.000 0.805 41 T N -0.222 114.366 114.554 0.057 0.000 2.978 41 T HA 0.224 4.579 4.350 0.008 0.000 0.262 41 T C 0.966 175.743 174.700 0.129 0.000 1.063 41 T CA 0.292 62.453 62.100 0.102 0.000 1.140 41 T CB -0.395 68.556 68.868 0.137 0.000 0.886 41 T HN 0.813 nan 8.240 nan 0.000 0.470 42 A N 2.332 125.156 122.820 0.006 0.000 2.454 42 A HA 0.502 4.827 4.320 0.008 0.000 0.260 42 A C 0.476 178.143 177.584 0.139 0.000 1.106 42 A CA -0.588 51.404 52.037 -0.076 0.000 0.780 42 A CB 0.026 18.529 19.000 -0.828 0.000 1.044 42 A HN 0.473 nan 8.150 nan 0.000 0.498 43 R N 2.896 123.573 120.500 0.294 0.000 2.295 43 R HA 0.199 4.544 4.340 0.008 0.000 0.324 43 R C -0.549 175.846 176.300 0.158 0.000 0.968 43 R CA -0.574 55.631 56.100 0.176 0.000 0.837 43 R CB 0.669 31.035 30.300 0.110 0.000 1.133 43 R HN 0.834 nan 8.270 nan 0.000 0.450 44 N N 1.226 119.992 118.700 0.109 0.000 2.333 44 N HA -0.016 4.729 4.740 0.008 0.000 0.178 44 N C -0.269 175.215 175.510 -0.044 0.000 1.018 44 N CA 0.809 53.883 53.050 0.039 0.000 0.882 44 N CB 0.275 38.828 38.487 0.111 0.000 0.984 44 N HN 0.477 nan 8.380 nan 0.000 0.434 45 T N 0.791 115.337 114.554 -0.014 0.000 2.794 45 T HA 0.381 4.736 4.350 0.008 0.000 0.296 45 T C 0.736 175.404 174.700 -0.053 0.000 0.949 45 T CA -0.546 61.540 62.100 -0.024 0.000 1.101 45 T CB 1.095 69.960 68.868 -0.006 0.000 0.905 45 T HN 0.125 nan 8.240 nan 0.000 0.516 46 G N 2.623 111.392 108.800 -0.052 0.000 2.491 46 G HA2 0.471 4.436 3.960 0.008 0.000 0.242 46 G HA3 0.471 4.436 3.960 0.008 0.000 0.242 46 G C -0.388 174.475 174.900 -0.061 0.000 1.266 46 G CA -0.515 44.547 45.100 -0.064 0.000 0.844 46 G HN 0.759 nan 8.290 nan 0.000 0.571 47 I N 1.815 122.335 120.570 -0.084 0.000 2.389 47 I HA 0.297 4.472 4.170 0.008 0.000 0.288 47 I C -0.215 175.874 176.117 -0.047 0.000 0.999 47 I CA -0.457 60.810 61.300 -0.056 0.000 1.129 47 I CB 1.737 39.705 38.000 -0.053 0.000 1.288 47 I HN 0.219 nan 8.210 nan 0.000 0.444 48 I N 5.837 126.404 120.570 -0.005 0.000 2.339 48 I HA 0.334 4.509 4.170 0.008 0.000 0.290 48 I C -0.608 175.537 176.117 0.046 0.000 0.994 48 I CA -0.381 60.944 61.300 0.040 0.000 1.191 48 I CB 1.306 39.369 38.000 0.105 0.000 1.343 48 I HN 0.510 nan 8.210 nan 0.000 0.458 49 C N 4.054 123.380 119.300 0.043 0.000 2.351 49 C HA 0.420 4.885 4.460 0.008 0.000 0.326 49 C C 0.652 175.684 174.990 0.070 0.000 1.272 49 C CA -0.550 58.497 59.018 0.048 0.000 1.650 49 C CB 1.117 28.874 27.740 0.028 0.000 2.257 49 C HN 0.664 nan 8.230 nan 0.000 0.505 50 T N 5.164 119.768 114.554 0.083 0.000 2.794 50 T HA 0.320 4.675 4.350 0.008 0.000 0.296 50 T C 0.308 175.064 174.700 0.093 0.000 0.949 50 T CA -0.047 62.114 62.100 0.103 0.000 1.101 50 T CB 0.045 68.982 68.868 0.116 0.000 0.905 50 T HN 0.357 nan 8.240 nan 0.000 0.516 51 I N 3.094 123.725 120.570 0.101 0.000 2.440 51 I HA 0.650 4.825 4.170 0.008 0.000 0.294 51 I C 0.964 177.153 176.117 0.120 0.000 0.995 51 I CA -0.114 61.240 61.300 0.089 0.000 1.306 51 I CB 0.785 38.828 38.000 0.071 0.000 1.407 51 I HN 0.802 nan 8.210 nan 0.000 0.501 52 G N 5.746 114.607 108.800 0.101 0.000 2.650 52 G HA2 0.438 4.403 3.960 0.008 0.000 0.310 52 G HA3 0.438 4.403 3.960 0.008 0.000 0.310 52 G C -2.642 172.317 174.900 0.099 0.000 1.270 52 G CA -0.365 44.813 45.100 0.130 0.000 0.810 52 G HN 0.265 nan 8.290 nan 0.000 0.493 53 P HA -0.088 nan 4.420 nan 0.000 0.216 53 P C 1.939 179.256 177.300 0.029 0.000 1.154 53 P CA 2.557 65.692 63.100 0.058 0.000 0.865 53 P CB 0.108 31.825 31.700 0.027 0.000 0.789 54 A N -0.862 121.970 122.820 0.019 0.000 2.168 54 A HA -0.021 4.304 4.320 0.008 0.000 0.215 54 A C 1.672 179.263 177.584 0.011 0.000 1.152 54 A CA 1.662 53.701 52.037 0.004 0.000 0.716 54 A CB -0.817 18.180 19.000 -0.006 0.000 0.794 54 A HN 0.340 nan 8.150 nan 0.000 0.465 55 S N -2.487 113.228 115.700 0.024 0.000 2.960 55 S HA 0.250 4.725 4.470 0.008 0.000 0.256 55 S C 1.007 175.620 174.600 0.020 0.000 1.017 55 S CA 0.005 58.220 58.200 0.025 0.000 1.144 55 S CB -0.141 63.079 63.200 0.033 0.000 1.109 55 S HN 0.460 nan 8.310 nan 0.000 0.638 56 R N 2.852 123.360 120.500 0.014 0.000 2.119 56 R HA 0.096 4.441 4.340 0.008 0.000 0.222 56 R C 0.948 177.240 176.300 -0.014 0.000 1.088 56 R CA 1.100 57.194 56.100 -0.010 0.000 0.984 56 R CB -0.155 30.132 30.300 -0.021 0.000 0.884 56 R HN 0.569 nan 8.270 nan 0.000 0.447 57 S N -0.853 114.846 115.700 -0.003 0.000 2.573 57 S HA -0.003 4.472 4.470 0.008 0.000 0.277 57 S C 1.447 176.050 174.600 0.004 0.000 1.346 57 S CA -0.573 57.626 58.200 -0.002 0.000 1.034 57 S CB 1.609 64.810 63.200 0.002 0.000 0.879 57 S HN -0.024 nan 8.310 nan 0.000 0.528 58 V N 1.958 121.873 119.914 0.001 0.000 2.332 58 V HA -0.131 3.994 4.120 0.008 0.000 0.248 58 V C 2.744 178.846 176.094 0.014 0.000 1.055 58 V CA 2.084 64.388 62.300 0.006 0.000 1.038 58 V CB -0.981 30.840 31.823 -0.004 0.000 0.651 58 V HN 0.844 nan 8.190 nan 0.000 0.450 59 E N 0.271 120.476 120.200 0.009 0.000 2.077 59 E HA -0.194 4.161 4.350 0.008 0.000 0.193 59 E C 2.491 179.109 176.600 0.030 0.000 0.989 59 E CA 1.986 58.395 56.400 0.015 0.000 0.800 59 E CB -0.752 28.953 29.700 0.008 0.000 0.746 59 E HN 0.732 nan 8.360 nan 0.000 0.452 60 T N -0.181 114.389 114.554 0.026 0.000 2.985 60 T HA -0.058 4.297 4.350 0.008 0.000 0.266 60 T C 1.818 176.545 174.700 0.045 0.000 1.076 60 T CA 0.243 62.363 62.100 0.033 0.000 1.135 60 T CB -0.012 68.870 68.868 0.023 0.000 0.890 60 T HN -0.069 nan 8.240 nan 0.000 0.480 61 L N 1.206 122.457 121.223 0.046 0.000 2.083 61 L HA 0.127 4.472 4.340 0.008 0.000 0.209 61 L C 2.534 179.463 176.870 0.098 0.000 1.083 61 L CA 1.638 56.513 54.840 0.058 0.000 0.752 61 L CB -0.944 41.145 42.059 0.051 0.000 0.899 61 L HN 0.373 nan 8.230 nan 0.000 0.433 62 K N -0.755 119.716 120.400 0.119 0.000 2.057 62 K HA -0.158 4.167 4.320 0.008 0.000 0.207 62 K C 1.868 178.589 176.600 0.201 0.000 1.049 62 K CA 1.093 57.514 56.287 0.224 0.000 0.931 62 K CB -0.004 32.586 32.500 0.150 0.000 0.714 62 K HN 0.249 nan 8.250 nan 0.000 0.440 63 E N 0.435 120.706 120.200 0.118 0.000 2.106 63 E HA -0.116 4.239 4.350 0.008 0.000 0.192 63 E C 2.014 178.647 176.600 0.055 0.000 0.984 63 E CA 0.888 57.339 56.400 0.085 0.000 0.806 63 E CB -0.071 29.667 29.700 0.063 0.000 0.750 63 E HN 0.286 nan 8.360 nan 0.000 0.458 64 M N 0.281 119.911 119.600 0.050 0.000 2.080 64 M HA -0.140 4.345 4.480 0.008 0.000 0.260 64 M C 2.507 178.806 176.300 -0.002 0.000 1.068 64 M CA 1.259 56.575 55.300 0.026 0.000 1.109 64 M CB -0.898 31.719 32.600 0.027 0.000 1.342 64 M HN 0.088 nan 8.290 nan 0.000 0.405 65 I N -0.072 120.500 120.570 0.002 0.000 2.179 65 I HA -0.318 3.857 4.170 0.008 0.000 0.242 65 I C 2.359 178.402 176.117 -0.125 0.000 1.088 65 I CA 1.345 62.599 61.300 -0.077 0.000 1.357 65 I CB -0.380 37.573 38.000 -0.079 0.000 1.051 65 I HN 0.308 nan 8.210 nan 0.000 0.409 66 K N 0.319 120.674 120.400 -0.074 0.000 2.097 66 K HA -0.111 4.214 4.320 0.008 0.000 0.206 66 K C 2.167 178.744 176.600 -0.038 0.000 1.049 66 K CA 1.500 57.744 56.287 -0.071 0.000 0.933 66 K CB -0.173 32.340 32.500 0.021 0.000 0.717 66 K HN 0.145 nan 8.250 nan 0.000 0.442 67 S N -0.813 114.878 115.700 -0.015 0.000 2.481 67 S HA -0.009 4.466 4.470 0.008 0.000 0.231 67 S C 1.263 175.853 174.600 -0.017 0.000 0.996 67 S CA 1.058 59.256 58.200 -0.004 0.000 0.942 67 S CB 0.363 63.570 63.200 0.012 0.000 0.768 67 S HN 0.649 nan 8.310 nan 0.000 0.520 68 G N 0.601 109.375 108.800 -0.044 0.000 2.370 68 G HA2 -0.158 3.807 3.960 0.008 0.000 0.174 68 G HA3 -0.158 3.807 3.960 0.008 0.000 0.174 68 G C 0.074 174.920 174.900 -0.090 0.000 1.002 68 G CA -0.219 44.847 45.100 -0.056 0.000 0.730 68 G HN 0.389 nan 8.290 nan 0.000 0.497 69 M N 1.253 120.802 119.600 -0.085 0.000 2.252 69 M HA 0.333 4.818 4.480 0.008 0.000 0.348 69 M C 0.935 177.120 176.300 -0.190 0.000 1.334 69 M CA 0.977 56.216 55.300 -0.101 0.000 1.071 69 M CB 0.141 32.706 32.600 -0.058 0.000 1.763 69 M HN 0.234 nan 8.290 nan 0.000 0.452 70 N N 2.561 121.106 118.700 -0.257 0.000 2.397 70 N HA 0.193 4.938 4.740 0.008 0.000 0.190 70 N C -1.116 174.177 175.510 -0.362 0.000 1.099 70 N CA -0.232 52.495 53.050 -0.539 0.000 0.876 70 N CB 1.076 39.087 38.487 -0.794 0.000 1.143 70 N HN 0.393 nan 8.380 nan 0.000 0.468 71 V N 0.826 120.647 119.914 -0.154 0.000 2.686 71 V HA 0.672 4.797 4.120 0.008 0.000 0.306 71 V C -1.025 175.064 176.094 -0.008 0.000 1.065 71 V CA -1.211 61.065 62.300 -0.041 0.000 0.894 71 V CB 1.679 33.525 31.823 0.039 0.000 1.004 71 V HN 0.081 nan 8.190 nan 0.000 0.424 72 A N 4.618 127.435 122.820 -0.004 0.000 2.252 72 A HA 0.713 5.038 4.320 0.008 0.000 0.309 72 A C 0.008 177.593 177.584 0.002 0.000 1.285 72 A CA -0.466 51.578 52.037 0.012 0.000 0.900 72 A CB 0.305 19.314 19.000 0.016 0.000 1.157 72 A HN 0.852 nan 8.150 nan 0.000 0.536 73 R N 3.399 123.921 120.500 0.037 0.000 2.265 73 R HA 0.553 4.898 4.340 0.008 0.000 0.319 73 R C -1.365 174.985 176.300 0.084 0.000 1.006 73 R CA -0.440 55.675 56.100 0.025 0.000 0.880 73 R CB 0.459 30.840 30.300 0.135 0.000 1.077 73 R HN 0.709 nan 8.270 nan 0.000 0.454 74 L N 4.276 125.552 121.223 0.088 0.000 2.265 74 L HA 0.293 4.638 4.340 0.008 0.000 0.289 74 L C -0.078 176.940 176.870 0.247 0.000 1.033 74 L CA -0.866 54.096 54.840 0.205 0.000 0.814 74 L CB 1.282 43.507 42.059 0.277 0.000 1.203 74 L HN 0.581 nan 8.230 nan 0.000 0.423 75 N N 2.733 121.591 118.700 0.264 0.000 2.439 75 N HA 0.123 4.868 4.740 0.008 0.000 0.243 75 N C 0.237 175.894 175.510 0.245 0.000 1.088 75 N CA -0.160 53.042 53.050 0.254 0.000 0.940 75 N CB 0.384 39.014 38.487 0.238 0.000 1.180 75 N HN 0.325 nan 8.380 nan 0.000 0.505 76 F N 1.155 121.090 119.950 -0.024 0.000 2.816 76 F HA 0.069 4.600 4.527 0.008 0.000 0.302 76 F C 2.035 177.848 175.800 0.022 0.000 1.178 76 F CA 0.190 58.179 58.000 -0.018 0.000 1.421 76 F CB -0.092 38.858 39.000 -0.084 0.000 1.114 76 F HN 0.443 nan 8.300 nan 0.000 0.573 77 S N -1.576 114.153 115.700 0.047 0.000 2.515 77 S HA -0.030 4.445 4.470 0.008 0.000 0.231 77 S C 0.337 174.695 174.600 -0.404 0.000 0.987 77 S CA 0.620 58.706 58.200 -0.190 0.000 0.936 77 S CB -0.296 62.699 63.200 -0.342 0.000 0.766 77 S HN 0.291 nan 8.310 nan 0.000 0.528 78 H N -0.693 118.444 119.070 0.112 0.000 2.928 78 H HA 0.539 5.100 4.556 0.008 0.000 0.371 78 H C 0.447 175.757 175.328 -0.030 0.000 1.186 78 H CA -0.172 55.887 56.048 0.018 0.000 1.134 78 H CB 1.179 30.924 29.762 -0.030 0.000 1.824 78 H HN 0.270 nan 8.280 nan 0.000 0.554 79 G N 0.969 109.725 108.800 -0.072 0.000 2.733 79 G HA2 -0.142 3.823 3.960 0.008 0.000 0.686 79 G HA3 -0.142 3.823 3.960 0.008 0.000 0.686 79 G C 0.021 174.847 174.900 -0.123 0.000 1.373 79 G CA -0.303 44.601 45.100 -0.327 0.000 0.838 79 G HN 0.880 nan 8.290 nan 0.000 0.588 80 T N -2.216 112.261 114.554 -0.129 0.000 2.912 80 T HA 0.599 4.954 4.350 0.008 0.000 0.280 80 T C 1.292 176.040 174.700 0.080 0.000 0.989 80 T CA 0.412 62.496 62.100 -0.026 0.000 0.995 80 T CB 1.419 70.263 68.868 -0.040 0.000 1.077 80 T HN 0.686 nan 8.240 nan 0.000 0.531 81 H N -0.615 118.354 119.070 -0.167 0.000 2.421 81 H HA -0.063 4.498 4.556 0.008 0.000 0.298 81 H C 2.274 177.536 175.328 -0.111 0.000 1.087 81 H CA 1.370 57.150 56.048 -0.447 0.000 1.330 81 H CB 0.309 29.594 29.762 -0.794 0.000 1.388 81 H HN 0.850 nan 8.280 nan 0.000 0.526 82 E N 0.864 121.126 120.200 0.103 0.000 2.051 82 E HA -0.241 4.114 4.350 0.008 0.000 0.192 82 E C 1.991 178.657 176.600 0.111 0.000 0.991 82 E CA 1.084 57.556 56.400 0.120 0.000 0.799 82 E CB -0.193 29.555 29.700 0.080 0.000 0.748 82 E HN 0.516 nan 8.360 nan 0.000 0.449 83 Y N 0.541 120.798 120.300 -0.071 0.000 2.097 83 Y HA -0.276 4.279 4.550 0.008 0.000 0.282 83 Y C 2.091 177.895 175.900 -0.161 0.000 1.152 83 Y CA 2.548 60.550 58.100 -0.163 0.000 1.136 83 Y CB -0.400 37.876 38.460 -0.307 0.000 0.975 83 Y HN 0.212 nan 8.280 nan 0.000 0.498 84 H N -0.792 118.287 119.070 0.016 0.000 2.423 84 H HA -0.016 4.545 4.556 0.008 0.000 0.297 84 H C 2.240 177.641 175.328 0.121 0.000 1.075 84 H CA 0.912 56.948 56.048 -0.019 0.000 1.342 84 H CB -0.137 29.615 29.762 -0.016 0.000 1.395 84 H HN 0.483 nan 8.280 nan 0.000 0.530 85 A N 0.676 123.713 122.820 0.362 0.000 1.969 85 A HA -0.195 4.130 4.320 0.008 0.000 0.218 85 A C 2.142 179.783 177.584 0.095 0.000 1.169 85 A CA 1.642 53.855 52.037 0.293 0.000 0.635 85 A CB -0.265 18.951 19.000 0.360 0.000 0.810 85 A HN 0.535 nan 8.150 nan 0.000 0.445 86 E N -0.713 119.492 120.200 0.008 0.000 2.152 86 E HA -0.121 4.234 4.350 0.008 0.000 0.192 86 E C 1.833 178.372 176.600 -0.100 0.000 0.983 86 E CA 1.378 57.746 56.400 -0.054 0.000 0.818 86 E CB -0.082 29.564 29.700 -0.091 0.000 0.758 86 E HN 0.534 nan 8.360 nan 0.000 0.467 87 T N 1.268 115.716 114.554 -0.178 0.000 2.708 87 T HA -0.137 4.218 4.350 0.008 0.000 0.266 87 T C 1.864 176.544 174.700 -0.033 0.000 1.037 87 T CA 1.307 63.317 62.100 -0.150 0.000 1.146 87 T CB -0.183 68.578 68.868 -0.178 0.000 0.865 87 T HN 0.184 nan 8.240 nan 0.000 0.435 88 I N 0.918 121.498 120.570 0.016 0.000 2.208 88 I HA -0.223 3.952 4.170 0.008 0.000 0.245 88 I C 2.658 178.784 176.117 0.015 0.000 1.097 88 I CA 1.409 62.726 61.300 0.029 0.000 1.363 88 I CB -0.332 37.691 38.000 0.038 0.000 1.051 88 I HN 0.223 nan 8.210 nan 0.000 0.413 89 K N 0.984 121.390 120.400 0.010 0.000 2.057 89 K HA -0.220 4.105 4.320 0.008 0.000 0.207 89 K C 1.872 178.477 176.600 0.007 0.000 1.049 89 K CA 1.833 58.126 56.287 0.009 0.000 0.931 89 K CB -0.045 32.459 32.500 0.007 0.000 0.714 89 K HN 0.253 nan 8.250 nan 0.000 0.440 90 N N 0.561 119.258 118.700 -0.005 0.000 2.142 90 N HA -0.128 4.617 4.740 0.008 0.000 0.186 90 N C 1.801 177.321 175.510 0.018 0.000 1.023 90 N CA 1.088 54.137 53.050 -0.002 0.000 0.852 90 N CB -0.414 38.061 38.487 -0.019 0.000 0.998 90 N HN -0.008 nan 8.380 nan 0.000 0.424 91 V N 1.365 121.292 119.914 0.021 0.000 2.287 91 V HA -0.222 3.903 4.120 0.008 0.000 0.248 91 V C 2.288 178.417 176.094 0.058 0.000 1.053 91 V CA 1.628 63.951 62.300 0.039 0.000 1.027 91 V CB -0.355 31.488 31.823 0.033 0.000 0.646 91 V HN 0.277 nan 8.190 nan 0.000 0.447 92 R N -0.583 119.948 120.500 0.052 0.000 2.092 92 R HA -0.113 4.232 4.340 0.008 0.000 0.231 92 R C 2.424 178.768 176.300 0.073 0.000 1.119 92 R CA 1.816 57.958 56.100 0.070 0.000 0.970 92 R CB -0.679 29.652 30.300 0.051 0.000 0.864 92 R HN 0.503 nan 8.270 nan 0.000 0.440 93 T N 0.928 115.509 114.554 0.045 0.000 2.652 93 T HA -0.185 4.170 4.350 0.008 0.000 0.267 93 T C 1.959 176.679 174.700 0.034 0.000 1.039 93 T CA 1.584 63.701 62.100 0.029 0.000 1.153 93 T CB -0.318 68.556 68.868 0.010 0.000 0.863 93 T HN 0.389 nan 8.240 nan 0.000 0.428 94 A N 1.251 124.100 122.820 0.049 0.000 1.902 94 A HA -0.141 4.184 4.320 0.008 0.000 0.217 94 A C 2.574 180.264 177.584 0.178 0.000 1.181 94 A CA 2.193 54.274 52.037 0.073 0.000 0.623 94 A CB -1.280 17.779 19.000 0.098 0.000 0.818 94 A HN 0.494 nan 8.150 nan 0.000 0.443 95 T N 0.031 114.709 114.554 0.207 0.000 2.777 95 T HA -0.088 4.267 4.350 0.008 0.000 0.266 95 T C 1.619 176.571 174.700 0.421 0.000 1.040 95 T CA 1.462 63.745 62.100 0.305 0.000 1.141 95 T CB -0.213 68.771 68.868 0.193 0.000 0.868 95 T HN 0.440 nan 8.240 nan 0.000 0.444 96 E N 1.614 121.980 120.200 0.276 0.000 2.427 96 E HA -0.001 4.354 4.350 0.008 0.000 0.196 96 E C 2.362 179.037 176.600 0.125 0.000 1.028 96 E CA 0.445 56.992 56.400 0.245 0.000 0.864 96 E CB -0.421 29.354 29.700 0.124 0.000 0.813 96 E HN 0.650 nan 8.360 nan 0.000 0.514 97 S N -0.487 115.207 115.700 -0.011 0.000 2.547 97 S HA -0.057 4.418 4.470 0.008 0.000 0.235 97 S C 1.322 175.730 174.600 -0.320 0.000 0.980 97 S CA 0.397 58.462 58.200 -0.226 0.000 0.941 97 S CB -0.362 62.599 63.200 -0.399 0.000 0.763 97 S HN 0.121 nan 8.310 nan 0.000 0.532 98 F N 0.766 120.813 119.950 0.160 0.000 2.704 98 F HA 0.576 5.109 4.527 0.009 0.000 0.304 98 F C 2.280 178.250 175.800 0.282 0.000 1.094 98 F CA -0.299 57.819 58.000 0.198 0.000 1.275 98 F CB -0.308 38.807 39.000 0.193 0.000 1.073 98 F HN 0.251 nan 8.300 nan 0.000 0.586 99 A N 0.160 123.199 122.820 0.366 0.000 2.070 99 A HA -0.170 4.155 4.320 0.008 0.000 0.220 99 A C 2.338 179.926 177.584 0.008 0.000 1.159 99 A CA 1.691 53.755 52.037 0.046 0.000 0.656 99 A CB -0.987 17.915 19.000 -0.163 0.000 0.800 99 A HN 0.361 nan 8.150 nan 0.000 0.453 100 S N -0.716 115.019 115.700 0.059 0.000 2.465 100 S HA -0.135 4.340 4.470 0.008 0.000 0.241 100 S C 0.546 175.180 174.600 0.057 0.000 1.000 100 S CA 1.189 59.410 58.200 0.034 0.000 0.964 100 S CB -0.215 63.004 63.200 0.032 0.000 0.763 100 S HN 0.465 nan 8.310 nan 0.000 0.512 101 D N 1.279 121.745 120.400 0.111 0.000 2.412 101 D HA 0.447 5.092 4.640 0.008 0.000 0.276 101 D C -2.155 174.255 176.300 0.184 0.000 1.196 101 D CA -2.571 51.506 54.000 0.128 0.000 0.905 101 D CB 1.495 42.372 40.800 0.129 0.000 1.081 101 D HN -0.050 nan 8.370 nan 0.000 0.502 102 P HA -0.144 nan 4.420 nan 0.000 0.217 102 P C 1.615 179.155 177.300 0.401 0.000 1.151 102 P CA 0.972 64.243 63.100 0.284 0.000 0.849 102 P CB 0.304 32.135 31.700 0.218 0.000 0.787 103 I N -1.770 118.968 120.570 0.281 0.000 2.454 103 I HA -0.172 4.003 4.170 0.008 0.000 0.254 103 I C 1.610 177.728 176.117 0.003 0.000 1.156 103 I CA 1.074 62.406 61.300 0.053 0.000 1.433 103 I CB -0.280 37.721 38.000 0.001 0.000 1.082 103 I HN -0.020 nan 8.210 nan 0.000 0.432 104 L N -0.983 120.292 121.223 0.086 0.000 2.609 104 L HA 0.088 4.433 4.340 0.008 0.000 0.230 104 L C 0.704 177.635 176.870 0.102 0.000 1.087 104 L CA 0.212 55.081 54.840 0.050 0.000 0.874 104 L CB -1.028 41.062 42.059 0.051 0.000 1.114 104 L HN 0.154 nan 8.230 nan 0.000 0.488 105 Y N 2.908 123.254 120.300 0.076 0.000 2.717 105 Y HA -0.003 4.552 4.550 0.008 0.000 0.330 105 Y C 0.487 176.426 175.900 0.065 0.000 1.217 105 Y CA 0.276 58.434 58.100 0.097 0.000 1.506 105 Y CB 0.262 38.810 38.460 0.147 0.000 1.268 105 Y HN 0.016 nan 8.280 nan 0.000 0.561 106 R N 8.002 128.166 120.500 -0.560 0.000 2.310 106 R HA 0.347 4.692 4.340 0.008 0.000 0.324 106 R C -2.573 173.330 176.300 -0.661 0.000 0.955 106 R CA -1.920 53.923 56.100 -0.428 0.000 0.830 106 R CB 0.967 31.093 30.300 -0.289 0.000 1.154 106 R HN 0.496 nan 8.270 nan 0.000 0.458 107 P HA 0.037 nan 4.420 nan 0.000 0.269 107 P C -0.846 176.498 177.300 0.074 0.000 1.209 107 P CA -0.207 62.820 63.100 -0.122 0.000 0.776 107 P CB 0.811 32.572 31.700 0.101 0.000 0.876 108 V N 2.050 121.996 119.914 0.052 0.000 2.525 108 V HA 0.587 4.712 4.120 0.008 0.000 0.299 108 V C 0.195 176.340 176.094 0.084 0.000 1.034 108 V CA -0.812 61.507 62.300 0.032 0.000 0.863 108 V CB 1.553 33.364 31.823 -0.020 0.000 0.999 108 V HN 0.679 nan 8.190 nan 0.000 0.423 109 A N 4.556 127.437 122.820 0.101 0.000 2.271 109 A HA 0.844 5.169 4.320 0.008 0.000 0.288 109 A C -0.488 177.109 177.584 0.021 0.000 1.094 109 A CA -0.437 51.650 52.037 0.083 0.000 0.828 109 A CB 1.126 20.197 19.000 0.119 0.000 1.091 109 A HN 0.740 nan 8.150 nan 0.000 0.493 110 V N 0.647 120.557 119.914 -0.008 0.000 2.444 110 V HA 0.643 4.768 4.120 0.008 0.000 0.294 110 V C 0.239 176.257 176.094 -0.128 0.000 1.022 110 V CA -0.165 62.108 62.300 -0.045 0.000 0.850 110 V CB 1.147 32.953 31.823 -0.029 0.000 0.992 110 V HN 1.202 nan 8.190 nan 0.000 0.426 111 A N 5.229 127.917 122.820 -0.219 0.000 2.331 111 A HA 0.851 5.176 4.320 0.008 0.000 0.320 111 A C -0.979 176.357 177.584 -0.414 0.000 1.138 111 A CA -0.547 51.195 52.037 -0.492 0.000 0.790 111 A CB 1.307 19.697 19.000 -1.018 0.000 1.206 111 A HN 0.903 nan 8.150 nan 0.000 0.470 112 L N 2.639 123.614 121.223 -0.414 0.000 2.265 112 L HA 0.420 4.765 4.340 0.008 0.000 0.289 112 L C -0.915 175.781 176.870 -0.291 0.000 1.033 112 L CA -0.503 54.151 54.840 -0.310 0.000 0.814 112 L CB 0.945 42.756 42.059 -0.413 0.000 1.203 112 L HN 0.725 nan 8.230 nan 0.000 0.423 113 D N 4.234 124.577 120.400 -0.096 0.000 2.392 113 D HA 0.153 4.798 4.640 0.008 0.000 0.228 113 D C -0.152 176.188 176.300 0.067 0.000 1.074 113 D CA -0.214 53.814 54.000 0.047 0.000 0.838 113 D CB 1.438 42.340 40.800 0.171 0.000 1.067 113 D HN 0.607 nan 8.370 nan 0.000 0.511 114 T N 0.951 115.516 114.554 0.019 0.000 2.900 114 T HA 0.066 4.421 4.350 0.008 0.000 0.307 114 T C 1.305 176.065 174.700 0.099 0.000 1.065 114 T CA -0.377 61.743 62.100 0.032 0.000 1.105 114 T CB 1.949 70.825 68.868 0.012 0.000 0.979 114 T HN 0.460 nan 8.240 nan 0.000 0.544 115 K N 2.111 122.588 120.400 0.128 0.000 2.001 115 K HA 0.149 4.474 4.320 0.008 0.000 0.208 115 K C 1.318 178.023 176.600 0.175 0.000 1.048 115 K CA 1.148 57.512 56.287 0.128 0.000 0.932 115 K CB -1.127 31.442 32.500 0.114 0.000 0.715 115 K HN 1.164 nan 8.250 nan 0.000 0.437 116 G N 0.519 109.409 108.800 0.149 0.000 2.697 116 G HA2 -0.221 3.744 3.960 0.008 0.000 0.240 116 G HA3 -0.221 3.744 3.960 0.008 0.000 0.240 116 G C -2.306 172.666 174.900 0.120 0.000 1.346 116 G CA -0.108 45.106 45.100 0.190 0.000 0.887 116 G HN 0.320 nan 8.290 nan 0.000 0.569 117 P HA 0.165 nan 4.420 nan 0.000 0.232 117 P C 0.067 177.096 177.300 -0.452 0.000 1.738 117 P CA 0.478 63.431 63.100 -0.244 0.000 0.948 117 P CB -0.271 31.237 31.700 -0.320 0.000 1.943 118 E N 0.902 120.988 120.200 -0.190 0.000 2.366 118 E HA 0.340 4.695 4.350 0.008 0.000 0.266 118 E C 0.133 176.634 176.600 -0.164 0.000 1.051 118 E CA -0.572 55.744 56.400 -0.141 0.000 0.884 118 E CB 0.927 30.660 29.700 0.054 0.000 1.006 118 E HN 0.329 nan 8.360 nan 0.000 0.417 119 I N 3.137 123.620 120.570 -0.146 0.000 2.406 119 I HA 0.396 4.571 4.170 0.008 0.000 0.290 119 I C -0.028 176.080 176.117 -0.016 0.000 0.999 119 I CA -0.525 60.712 61.300 -0.104 0.000 1.124 119 I CB 1.353 39.281 38.000 -0.120 0.000 1.289 119 I HN 0.290 nan 8.210 nan 0.000 0.441 120 R N 2.785 123.290 120.500 0.008 0.000 2.771 120 R HA 0.541 4.886 4.340 0.008 0.000 0.274 120 R C -0.415 175.933 176.300 0.079 0.000 0.987 120 R CA -0.813 55.326 56.100 0.065 0.000 0.908 120 R CB 2.540 32.902 30.300 0.104 0.000 1.213 120 R HN 0.713 nan 8.270 nan 0.000 0.468 121 T N -1.358 113.271 114.554 0.126 0.000 2.770 121 T HA 0.457 4.812 4.350 0.008 0.000 0.281 121 T C 0.842 175.748 174.700 0.342 0.000 0.981 121 T CA -0.458 61.754 62.100 0.186 0.000 0.955 121 T CB 1.185 70.144 68.868 0.153 0.000 1.060 121 T HN 0.601 nan 8.240 nan 0.000 0.531 122 G N -0.515 108.572 108.800 0.478 0.000 2.574 122 G HA2 0.578 4.543 3.960 0.008 0.000 0.248 122 G HA3 0.578 4.543 3.960 0.008 0.000 0.248 122 G C -0.594 174.413 174.900 0.179 0.000 1.422 122 G CA -1.256 44.085 45.100 0.402 0.000 1.051 122 G HN 0.812 nan 8.290 nan 0.000 0.560 123 L N 0.735 122.002 121.223 0.074 0.000 2.334 123 L HA 0.324 4.669 4.340 0.008 0.000 0.277 123 L C 0.105 177.001 176.870 0.044 0.000 1.075 123 L CA -0.892 53.974 54.840 0.043 0.000 0.804 123 L CB 1.392 43.449 42.059 -0.004 0.000 1.174 123 L HN 0.210 nan 8.230 nan 0.000 0.438 124 I N 2.635 123.231 120.570 0.044 0.000 2.692 124 I HA -0.004 4.171 4.170 0.008 0.000 0.284 124 I C 0.751 176.881 176.117 0.022 0.000 1.159 124 I CA 0.012 61.336 61.300 0.041 0.000 1.423 124 I CB 0.678 38.699 38.000 0.035 0.000 1.380 124 I HN 0.693 nan 8.210 nan 0.000 0.580 125 K N 3.868 124.282 120.400 0.025 0.000 2.156 125 K HA 0.306 4.631 4.320 0.008 0.000 0.242 125 K C 1.165 177.767 176.600 0.003 0.000 1.033 125 K CA 0.083 56.375 56.287 0.009 0.000 0.878 125 K CB -0.075 32.436 32.500 0.018 0.000 1.057 125 K HN 0.739 nan 8.250 nan 0.000 0.505 126 G N -0.499 108.298 108.800 -0.006 0.000 2.524 126 G HA2 -0.394 3.571 3.960 0.008 0.000 0.252 126 G HA3 -0.394 3.571 3.960 0.008 0.000 0.252 126 G C 0.422 175.318 174.900 -0.006 0.000 0.990 126 G CA 1.379 46.475 45.100 -0.006 0.000 0.653 126 G HN 0.862 nan 8.290 nan 0.000 0.576 127 S N -0.756 114.942 115.700 -0.002 0.000 2.397 127 S HA 0.511 4.986 4.470 0.008 0.000 0.190 127 S C 0.928 175.529 174.600 0.001 0.000 1.100 127 S CA 0.660 58.859 58.200 -0.002 0.000 1.150 127 S CB 0.178 63.379 63.200 0.001 0.000 1.302 127 S HN 1.422 nan 8.310 nan 0.000 0.417 128 G N 2.167 110.965 108.800 -0.003 0.000 2.975 128 G HA2 0.100 4.065 3.960 0.008 0.000 0.201 128 G HA3 0.100 4.065 3.960 0.008 0.000 0.201 128 G C 0.720 175.623 174.900 0.005 0.000 1.191 128 G CA 1.185 46.285 45.100 0.000 0.000 0.913 128 G HN 0.706 nan 8.290 nan 0.000 0.505 129 T N -1.188 113.370 114.554 0.007 0.000 3.555 129 T HA 0.280 4.635 4.350 0.008 0.000 0.290 129 T C 1.279 175.986 174.700 0.012 0.000 0.893 129 T CA 0.177 62.282 62.100 0.008 0.000 1.029 129 T CB -0.138 68.730 68.868 -0.001 0.000 1.188 129 T HN 0.454 nan 8.240 nan 0.000 0.526 130 A N 3.114 125.939 122.820 0.008 0.000 2.512 130 A HA 0.319 4.644 4.320 0.008 0.000 0.278 130 A C 0.118 177.712 177.584 0.016 0.000 1.128 130 A CA 0.135 52.178 52.037 0.010 0.000 0.818 130 A CB -0.569 18.435 19.000 0.007 0.000 1.044 130 A HN 0.490 nan 8.150 nan 0.000 0.526 131 E N 0.989 121.200 120.200 0.018 0.000 2.436 131 E HA 0.282 4.637 4.350 0.008 0.000 0.262 131 E C 0.417 177.031 176.600 0.023 0.000 1.063 131 E CA 0.067 56.481 56.400 0.024 0.000 0.944 131 E CB 0.264 29.979 29.700 0.025 0.000 0.950 131 E HN 0.631 nan 8.360 nan 0.000 0.444 132 V N -0.988 118.942 119.914 0.027 0.000 2.617 132 V HA 0.449 4.574 4.120 0.008 0.000 0.298 132 V C 0.046 176.154 176.094 0.024 0.000 1.048 132 V CA -1.089 61.226 62.300 0.025 0.000 0.964 132 V CB 1.654 33.494 31.823 0.029 0.000 1.004 132 V HN 0.448 nan 8.190 nan 0.000 0.466 133 E N 2.675 122.886 120.200 0.020 0.000 2.200 133 E HA 0.592 4.947 4.350 0.008 0.000 0.283 133 E C -1.140 175.470 176.600 0.017 0.000 1.015 133 E CA -0.362 56.049 56.400 0.018 0.000 0.819 133 E CB 1.320 31.029 29.700 0.015 0.000 1.081 133 E HN 0.660 nan 8.360 nan 0.000 0.397 134 L N 4.105 125.339 121.223 0.018 0.000 2.296 134 L HA 0.410 4.755 4.340 0.008 0.000 0.286 134 L C -0.190 176.687 176.870 0.012 0.000 1.023 134 L CA -0.234 54.615 54.840 0.014 0.000 0.812 134 L CB 1.228 43.297 42.059 0.015 0.000 1.223 134 L HN 0.382 nan 8.230 nan 0.000 0.421 135 K N 2.752 123.157 120.400 0.008 0.000 2.164 135 K HA 0.367 4.692 4.320 0.008 0.000 0.258 135 K C -0.388 176.214 176.600 0.004 0.000 0.951 135 K CA -1.002 55.289 56.287 0.007 0.000 0.844 135 K CB 1.935 34.439 32.500 0.007 0.000 1.099 135 K HN 0.365 nan 8.250 nan 0.000 0.435 136 K N 0.807 121.210 120.400 0.005 0.000 2.511 136 K HA -0.098 4.227 4.320 0.008 0.000 0.280 136 K C 0.704 177.304 176.600 0.001 0.000 1.008 136 K CA 1.508 57.797 56.287 0.003 0.000 1.050 136 K CB 0.016 32.520 32.500 0.006 0.000 0.889 136 K HN 0.817 nan 8.250 nan 0.000 0.484 137 G N 1.970 110.768 108.800 -0.003 0.000 2.268 137 G HA2 -0.315 3.650 3.960 0.008 0.000 0.240 137 G HA3 -0.315 3.650 3.960 0.008 0.000 0.240 137 G C 0.254 175.152 174.900 -0.003 0.000 1.010 137 G CA 0.154 45.252 45.100 -0.003 0.000 0.618 137 G HN 0.973 nan 8.290 nan 0.000 0.516 138 A N 0.191 123.009 122.820 -0.003 0.000 2.366 138 A HA 0.720 5.045 4.320 0.008 0.000 0.250 138 A C 0.933 178.514 177.584 -0.005 0.000 1.099 138 A CA 1.409 53.444 52.037 -0.003 0.000 0.794 138 A CB 0.205 19.205 19.000 -0.001 0.000 1.056 138 A HN 1.902 nan 8.150 nan 0.000 0.499 139 T N -1.599 112.952 114.554 -0.005 0.000 2.925 139 T HA 0.610 4.965 4.350 0.008 0.000 0.285 139 T C -0.796 173.900 174.700 -0.007 0.000 1.021 139 T CA -0.572 61.524 62.100 -0.006 0.000 1.042 139 T CB 1.134 69.998 68.868 -0.006 0.000 1.037 139 T HN 1.378 nan 8.240 nan 0.000 0.481 140 L N 1.293 122.512 121.223 -0.007 0.000 2.505 140 L HA 0.618 4.963 4.340 0.008 0.000 0.266 140 L C -0.772 176.096 176.870 -0.003 0.000 0.954 140 L CA -0.655 54.181 54.840 -0.007 0.000 0.852 140 L CB 2.021 44.078 42.059 -0.003 0.000 1.282 140 L HN 0.938 nan 8.230 nan 0.000 0.403 141 K N 5.350 125.742 120.400 -0.014 0.000 2.183 141 K HA 0.590 4.915 4.320 0.008 0.000 0.274 141 K C -1.128 175.472 176.600 0.001 0.000 1.009 141 K CA -0.540 55.745 56.287 -0.003 0.000 0.888 141 K CB 0.919 33.384 32.500 -0.060 0.000 1.078 141 K HN 0.755 nan 8.250 nan 0.000 0.459 142 I N 3.529 124.120 120.570 0.035 0.000 2.336 142 I HA 0.188 4.363 4.170 0.008 0.000 0.292 142 I C -0.222 175.923 176.117 0.047 0.000 0.991 142 I CA -0.425 60.889 61.300 0.023 0.000 1.227 142 I CB 1.976 39.976 38.000 -0.001 0.000 1.366 142 I HN 0.635 nan 8.210 nan 0.000 0.466 143 T N 6.445 121.020 114.554 0.036 0.000 2.924 143 T HA 0.466 4.821 4.350 0.008 0.000 0.291 143 T C 0.350 175.085 174.700 0.058 0.000 1.045 143 T CA -0.423 61.722 62.100 0.074 0.000 1.015 143 T CB 2.169 71.051 68.868 0.024 0.000 1.103 143 T HN 0.274 nan 8.240 nan 0.000 0.496 144 L N 0.716 121.990 121.223 0.085 0.000 2.766 144 L HA 0.310 4.655 4.340 0.008 0.000 0.242 144 L C 0.682 177.757 176.870 0.340 0.000 1.136 144 L CA -0.006 54.837 54.840 0.005 0.000 0.933 144 L CB 0.080 42.104 42.059 -0.058 0.000 1.241 144 L HN 0.563 nan 8.230 nan 0.000 0.522 145 D N 0.468 121.117 120.400 0.416 0.000 2.342 145 D HA -0.032 4.613 4.640 0.008 0.000 0.260 145 D C 0.880 177.476 176.300 0.494 0.000 1.278 145 D CA 0.189 54.439 54.000 0.416 0.000 0.910 145 D CB 0.646 41.681 40.800 0.392 0.000 1.079 145 D HN 0.009 nan 8.370 nan 0.000 0.496 146 N N 3.105 122.018 118.700 0.355 0.000 2.503 146 N HA -0.170 4.575 4.740 0.008 0.000 0.189 146 N C 1.465 176.873 175.510 -0.171 0.000 1.048 146 N CA 0.855 53.925 53.050 0.034 0.000 0.905 146 N CB -0.119 38.406 38.487 0.062 0.000 0.951 146 N HN 0.543 nan 8.380 nan 0.000 0.446 147 A N -0.457 122.314 122.820 -0.080 0.000 2.070 147 A HA -0.112 4.213 4.320 0.008 0.000 0.220 147 A C 1.054 178.339 177.584 -0.498 0.000 1.159 147 A CA 0.884 52.746 52.037 -0.292 0.000 0.656 147 A CB -0.483 18.317 19.000 -0.335 0.000 0.800 147 A HN 0.352 nan 8.150 nan 0.000 0.453 148 Y N -0.414 119.809 120.300 -0.128 0.000 2.458 148 Y HA 0.159 4.714 4.550 0.008 0.000 0.256 148 Y C 2.104 177.832 175.900 -0.286 0.000 1.159 148 Y CA 0.286 58.320 58.100 -0.111 0.000 1.261 148 Y CB -0.466 38.025 38.460 0.052 0.000 1.119 148 Y HN 0.473 nan 8.280 nan 0.000 0.524 149 M N -0.786 118.421 119.600 -0.655 0.000 2.435 149 M HA -0.109 4.376 4.480 0.008 0.000 0.262 149 M C 0.245 176.263 176.300 -0.469 0.000 1.065 149 M CA 2.001 56.629 55.300 -1.121 0.000 1.076 149 M CB -0.064 31.406 32.600 -1.882 0.000 1.403 149 M HN 0.149 nan 8.290 nan 0.000 0.454 150 E N 0.606 120.637 120.200 -0.282 0.000 2.812 150 E HA 0.205 4.560 4.350 0.008 0.000 0.211 150 E C -0.383 176.171 176.600 -0.076 0.000 0.986 150 E CA -0.068 56.242 56.400 -0.149 0.000 1.119 150 E CB 0.668 30.276 29.700 -0.152 0.000 1.046 150 E HN 0.552 nan 8.360 nan 0.000 0.474 151 K N 0.730 121.110 120.400 -0.033 0.000 2.972 151 K HA 0.261 4.586 4.320 0.008 0.000 0.209 151 K C -0.559 176.115 176.600 0.122 0.000 1.128 151 K CA -0.266 56.039 56.287 0.031 0.000 1.024 151 K CB 0.588 33.086 32.500 -0.003 0.000 0.754 151 K HN 0.009 nan 8.250 nan 0.000 0.454 152 C N 2.491 121.858 119.300 0.110 0.000 2.644 152 C HA 0.253 4.718 4.460 0.008 0.000 0.417 152 C C 0.571 175.616 174.990 0.092 0.000 1.304 152 C CA -0.220 58.878 59.018 0.133 0.000 2.035 152 C CB -0.381 27.445 27.740 0.143 0.000 2.673 152 C HN 0.696 nan 8.230 nan 0.000 0.602 153 D N 0.242 120.691 120.400 0.081 0.000 2.825 153 D HA 0.147 4.792 4.640 0.008 0.000 0.327 153 D C 0.671 176.997 176.300 0.042 0.000 1.277 153 D CA -0.575 53.459 54.000 0.056 0.000 0.950 153 D CB 0.062 40.892 40.800 0.051 0.000 1.438 153 D HN 0.499 nan 8.370 nan 0.000 0.526 154 E N 0.018 120.237 120.200 0.031 0.000 2.331 154 E HA -0.192 4.163 4.350 0.008 0.000 0.199 154 E C 0.096 176.704 176.600 0.013 0.000 1.008 154 E CA 1.102 57.515 56.400 0.022 0.000 0.843 154 E CB -0.363 29.347 29.700 0.017 0.000 0.761 154 E HN 0.414 nan 8.360 nan 0.000 0.507 155 N N 0.313 119.019 118.700 0.011 0.000 2.454 155 N HA 0.153 4.898 4.740 0.008 0.000 0.177 155 N C 0.246 175.740 175.510 -0.026 0.000 1.049 155 N CA 0.325 53.370 53.050 -0.007 0.000 0.887 155 N CB 0.696 39.177 38.487 -0.011 0.000 1.095 155 N HN 0.158 nan 8.380 nan 0.000 0.446 156 I N 0.708 121.268 120.570 -0.017 0.000 2.582 156 I HA 0.371 4.546 4.170 0.008 0.000 0.292 156 I C -1.055 175.078 176.117 0.028 0.000 1.066 156 I CA -0.912 60.358 61.300 -0.050 0.000 1.053 156 I CB 2.430 40.328 38.000 -0.171 0.000 1.241 156 I HN -0.232 nan 8.210 nan 0.000 0.421 157 L N 5.640 126.890 121.223 0.045 0.000 2.372 157 L HA 0.576 4.921 4.340 0.008 0.000 0.274 157 L C -1.570 175.407 176.870 0.178 0.000 0.988 157 L CA -0.315 54.593 54.840 0.113 0.000 0.833 157 L CB 1.392 43.496 42.059 0.074 0.000 1.236 157 L HN 0.764 nan 8.230 nan 0.000 0.410 158 W N 6.671 128.003 121.300 0.053 0.000 2.376 158 W HA 0.693 5.358 4.660 0.008 0.000 0.322 158 W C -1.497 175.061 176.519 0.065 0.000 1.160 158 W CA -0.434 56.953 57.345 0.070 0.000 1.218 158 W CB 0.905 30.433 29.460 0.114 0.000 1.205 158 W HN 0.494 nan 8.180 nan 0.000 0.559 159 L N 4.762 125.627 121.223 -0.596 0.000 2.309 159 L HA 0.252 4.597 4.340 0.008 0.000 0.261 159 L C 0.634 176.761 176.870 -1.238 0.000 1.021 159 L CA -0.982 53.496 54.840 -0.604 0.000 0.823 159 L CB 1.876 43.765 42.059 -0.283 0.000 1.366 159 L HN 0.419 nan 8.230 nan 0.000 0.423 160 D N -0.319 119.678 120.400 -0.671 0.000 2.183 160 D HA -0.132 4.513 4.640 0.008 0.000 0.203 160 D C 0.033 176.224 176.300 -0.181 0.000 0.969 160 D CA 1.312 55.060 54.000 -0.421 0.000 0.842 160 D CB 0.191 40.924 40.800 -0.112 0.000 0.957 160 D HN 0.232 nan 8.370 nan 0.000 0.484 161 Y N 2.333 122.458 120.300 -0.291 0.000 2.556 161 Y HA 0.116 4.671 4.550 0.008 0.000 0.352 161 Y C 1.067 176.857 175.900 -0.182 0.000 1.006 161 Y CA -0.861 57.124 58.100 -0.191 0.000 1.277 161 Y CB 0.434 38.799 38.460 -0.157 0.000 1.136 161 Y HN -0.313 nan 8.280 nan 0.000 0.523 162 K N 3.090 123.431 120.400 -0.099 0.000 2.209 162 K HA -0.114 4.211 4.320 0.008 0.000 0.204 162 K C 0.452 176.842 176.600 -0.349 0.000 1.048 162 K CA 0.907 57.081 56.287 -0.189 0.000 0.940 162 K CB 0.149 32.613 32.500 -0.059 0.000 0.729 162 K HN 0.612 nan 8.250 nan 0.000 0.451 163 N N 0.927 119.242 118.700 -0.641 0.000 2.268 163 N HA 0.057 4.801 4.740 0.008 0.000 0.204 163 N C 1.329 176.311 175.510 -0.881 0.000 1.124 163 N CA -0.029 52.647 53.050 -0.624 0.000 0.838 163 N CB 0.135 38.403 38.487 -0.366 0.000 0.994 163 N HN 0.181 nan 8.380 nan 0.000 0.489 164 I N 0.007 119.918 120.570 -1.099 0.000 2.248 164 I HA -0.352 3.823 4.170 0.008 0.000 0.248 164 I C 1.242 177.160 176.117 -0.332 0.000 1.107 164 I CA 1.254 62.145 61.300 -0.682 0.000 1.373 164 I CB 0.125 37.910 38.000 -0.358 0.000 1.055 164 I HN 0.128 nan 8.210 nan 0.000 0.418 165 C N 0.870 119.992 119.300 -0.296 0.000 2.432 165 C HA -0.102 4.363 4.460 0.008 0.000 0.280 165 C C 2.461 177.343 174.990 -0.180 0.000 1.353 165 C CA 0.710 59.598 59.018 -0.217 0.000 1.766 165 C CB -1.192 26.416 27.740 -0.220 0.000 1.924 165 C HN 0.475 nan 8.230 nan 0.000 0.509 166 K N 0.971 121.257 120.400 -0.190 0.000 2.296 166 K HA -0.012 4.313 4.320 0.008 0.000 0.200 166 K C 1.561 178.106 176.600 -0.091 0.000 1.048 166 K CA 1.209 57.417 56.287 -0.131 0.000 0.966 166 K CB -0.022 32.405 32.500 -0.122 0.000 0.754 166 K HN 0.579 nan 8.250 nan 0.000 0.466 167 V N -2.838 117.023 119.914 -0.089 0.000 3.578 167 V HA 0.224 4.349 4.120 0.008 0.000 0.290 167 V C 0.432 176.514 176.094 -0.020 0.000 1.376 167 V CA -0.497 61.787 62.300 -0.027 0.000 1.083 167 V CB 0.430 32.277 31.823 0.040 0.000 0.911 167 V HN -0.095 nan 8.190 nan 0.000 0.433 168 V N 0.891 120.777 119.914 -0.047 0.000 2.919 168 V HA 0.736 4.861 4.120 0.008 0.000 0.316 168 V C -0.764 175.298 176.094 -0.052 0.000 1.077 168 V CA -0.310 61.967 62.300 -0.038 0.000 0.977 168 V CB 2.248 34.045 31.823 -0.043 0.000 1.039 168 V HN 0.560 nan 8.190 nan 0.000 0.441 169 E N 1.537 121.712 120.200 -0.042 0.000 2.433 169 E HA 0.424 4.779 4.350 0.008 0.000 0.273 169 E C -1.218 175.357 176.600 -0.041 0.000 0.950 169 E CA -0.708 55.665 56.400 -0.046 0.000 0.796 169 E CB 1.955 31.634 29.700 -0.034 0.000 1.330 169 E HN 0.379 nan 8.360 nan 0.000 0.455 170 V N 1.121 121.010 119.914 -0.042 0.000 2.617 170 V HA 0.247 4.372 4.120 0.008 0.000 0.304 170 V C 1.472 177.551 176.094 -0.024 0.000 1.040 170 V CA 2.129 64.408 62.300 -0.034 0.000 1.149 170 V CB 0.194 31.999 31.823 -0.030 0.000 0.914 170 V HN 1.010 nan 8.190 nan 0.000 0.487 171 G N 3.756 112.542 108.800 -0.023 0.000 2.234 171 G HA2 -0.240 3.725 3.960 0.008 0.000 0.235 171 G HA3 -0.240 3.725 3.960 0.008 0.000 0.235 171 G C 0.447 175.338 174.900 -0.015 0.000 0.997 171 G CA 0.120 45.210 45.100 -0.016 0.000 0.623 171 G HN 0.755 nan 8.290 nan 0.000 0.514 172 S N 0.732 116.421 115.700 -0.018 0.000 2.573 172 S HA 0.517 4.992 4.470 0.008 0.000 0.277 172 S C 0.332 174.915 174.600 -0.029 0.000 1.346 172 S CA 0.280 58.474 58.200 -0.011 0.000 1.034 172 S CB 1.172 64.365 63.200 -0.012 0.000 0.879 172 S HN 0.410 nan 8.310 nan 0.000 0.528 173 K N 1.556 121.946 120.400 -0.018 0.000 2.182 173 K HA 0.600 4.925 4.320 0.008 0.000 0.262 173 K C -0.719 175.797 176.600 -0.138 0.000 0.957 173 K CA -0.139 56.082 56.287 -0.110 0.000 0.842 173 K CB 0.883 33.342 32.500 -0.068 0.000 1.099 173 K HN 0.439 nan 8.250 nan 0.000 0.438 174 I N 3.656 124.051 120.570 -0.292 0.000 2.466 174 I HA 0.332 4.507 4.170 0.008 0.000 0.289 174 I C -0.967 174.923 176.117 -0.379 0.000 1.026 174 I CA -1.021 60.168 61.300 -0.184 0.000 1.078 174 I CB 1.225 39.170 38.000 -0.091 0.000 1.249 174 I HN 0.470 nan 8.210 nan 0.000 0.429 175 Y N 4.800 125.114 120.300 0.024 0.000 2.409 175 Y HA 0.672 5.228 4.550 0.009 0.000 0.339 175 Y C -0.084 175.836 175.900 0.033 0.000 1.033 175 Y CA -0.888 57.229 58.100 0.029 0.000 1.094 175 Y CB 2.031 40.510 38.460 0.032 0.000 1.210 175 Y HN 0.143 nan 8.280 nan 0.000 0.456 176 V N 1.738 121.748 119.914 0.160 0.000 2.789 176 V HA 0.334 4.459 4.120 0.008 0.000 0.311 176 V C -0.937 175.227 176.094 0.117 0.000 1.073 176 V CA -1.197 61.172 62.300 0.115 0.000 0.921 176 V CB 1.764 33.629 31.823 0.070 0.000 1.009 176 V HN 0.840 nan 8.190 nan 0.000 0.426 177 D N 3.320 123.783 120.400 0.106 0.000 3.729 177 D HA -0.179 4.466 4.640 0.008 0.000 0.242 177 D C 0.312 176.668 176.300 0.094 0.000 1.091 177 D CA 1.372 55.429 54.000 0.095 0.000 1.096 177 D CB -0.966 39.883 40.800 0.080 0.000 0.901 177 D HN 1.059 nan 8.370 nan 0.000 0.416 178 D N 1.366 121.822 120.400 0.093 0.000 2.751 178 D HA -0.163 4.482 4.640 0.008 0.000 0.233 178 D C 1.110 177.454 176.300 0.075 0.000 1.149 178 D CA 2.732 56.777 54.000 0.076 0.000 0.682 178 D CB -1.127 39.711 40.800 0.063 0.000 1.068 178 D HN 1.345 nan 8.370 nan 0.000 0.429 179 G N -1.230 107.637 108.800 0.112 0.000 2.233 179 G HA2 -0.349 3.616 3.960 0.008 0.000 0.270 179 G HA3 -0.349 3.616 3.960 0.008 0.000 0.270 179 G C 1.054 176.060 174.900 0.176 0.000 1.011 179 G CA 0.640 45.831 45.100 0.152 0.000 0.762 179 G HN 0.570 nan 8.290 nan 0.000 0.511 180 L N -0.844 120.459 121.223 0.133 0.000 2.270 180 L HA 0.267 4.612 4.340 0.008 0.000 0.210 180 L C 1.166 178.104 176.870 0.113 0.000 1.104 180 L CA 0.372 55.277 54.840 0.108 0.000 0.804 180 L CB -0.073 42.031 42.059 0.075 0.000 0.937 180 L HN 0.180 nan 8.230 nan 0.000 0.450 181 I N 0.193 120.833 120.570 0.116 0.000 2.377 181 I HA 0.203 4.378 4.170 0.008 0.000 0.293 181 I C 0.172 176.315 176.117 0.044 0.000 0.987 181 I CA -0.010 61.332 61.300 0.071 0.000 1.185 181 I CB 1.427 39.456 38.000 0.049 0.000 1.341 181 I HN 0.018 nan 8.210 nan 0.000 0.455 182 S N 7.385 123.063 115.700 -0.037 0.000 2.513 182 S HA 0.897 5.372 4.470 0.008 0.000 0.299 182 S C -0.855 173.620 174.600 -0.208 0.000 1.087 182 S CA -0.783 57.266 58.200 -0.253 0.000 1.012 182 S CB 2.187 65.238 63.200 -0.248 0.000 1.044 182 S HN 0.426 nan 8.310 nan 0.000 0.485 183 L N 1.534 122.590 121.223 -0.279 0.000 2.371 183 L HA 0.653 4.998 4.340 0.008 0.000 0.262 183 L C -0.534 176.235 176.870 -0.169 0.000 1.006 183 L CA -0.782 53.960 54.840 -0.163 0.000 0.818 183 L CB 2.201 44.193 42.059 -0.113 0.000 1.354 183 L HN 0.774 nan 8.230 nan 0.000 0.415 184 Q N 1.058 120.797 119.800 -0.100 0.000 2.330 184 Q HA 0.473 4.818 4.340 0.008 0.000 0.269 184 Q C -1.416 174.553 176.000 -0.052 0.000 1.022 184 Q CA -0.726 55.031 55.803 -0.077 0.000 0.796 184 Q CB 2.454 31.160 28.738 -0.054 0.000 1.271 184 Q HN 0.493 nan 8.270 nan 0.000 0.450 185 V N 5.399 125.285 119.914 -0.048 0.000 2.485 185 V HA -0.013 4.112 4.120 0.008 0.000 0.287 185 V C 0.783 176.861 176.094 -0.027 0.000 1.022 185 V CA 0.336 62.614 62.300 -0.037 0.000 1.067 185 V CB 0.707 32.503 31.823 -0.044 0.000 0.967 185 V HN 0.802 nan 8.190 nan 0.000 0.479 186 K N 2.885 123.276 120.400 -0.015 0.000 2.244 186 K HA 0.253 4.578 4.320 0.008 0.000 0.200 186 K C 0.448 177.046 176.600 -0.004 0.000 1.052 186 K CA 0.715 56.997 56.287 -0.007 0.000 0.980 186 K CB 0.451 32.951 32.500 0.000 0.000 0.838 186 K HN 0.708 nan 8.250 nan 0.000 0.481 187 Q N 0.103 119.904 119.800 0.001 0.000 2.345 187 Q HA 0.336 4.681 4.340 0.008 0.000 0.275 187 Q C -1.233 174.734 176.000 -0.056 0.000 1.063 187 Q CA -0.547 55.255 55.803 -0.003 0.000 0.819 187 Q CB 3.216 31.988 28.738 0.057 0.000 1.356 187 Q HN -0.140 nan 8.270 nan 0.000 0.418 188 K N 0.586 120.913 120.400 -0.122 0.000 2.221 188 K HA 0.751 5.076 4.320 0.008 0.000 0.258 188 K C -0.733 175.616 176.600 -0.417 0.000 0.944 188 K CA -0.375 55.771 56.287 -0.235 0.000 0.823 188 K CB 1.436 33.835 32.500 -0.167 0.000 1.113 188 K HN 0.753 nan 8.250 nan 0.000 0.431 189 G N 0.821 109.152 108.800 -0.781 0.000 3.042 189 G HA2 0.530 4.494 3.960 0.008 0.000 0.278 189 G HA3 0.530 4.494 3.960 0.008 0.000 0.278 189 G C 0.123 174.631 174.900 -0.653 0.000 1.371 189 G CA -0.248 44.176 45.100 -1.126 0.000 1.009 189 G HN 0.644 nan 8.290 nan 0.000 0.523 190 A N -0.537 122.025 122.820 -0.430 0.000 1.897 190 A HA 0.135 4.460 4.320 0.008 0.000 0.215 190 A C 1.375 178.865 177.584 -0.157 0.000 1.181 190 A CA 2.143 54.062 52.037 -0.196 0.000 0.620 190 A CB -0.124 18.836 19.000 -0.067 0.000 0.821 190 A HN 0.644 nan 8.150 nan 0.000 0.443 191 D N -1.870 118.481 120.400 -0.081 0.000 2.720 191 D HA 0.360 5.005 4.640 0.008 0.000 0.285 191 D C -0.252 176.137 176.300 0.149 0.000 1.359 191 D CA -0.305 53.715 54.000 0.032 0.000 0.818 191 D CB -0.457 40.415 40.800 0.119 0.000 1.108 191 D HN 0.427 nan 8.370 nan 0.000 0.474 192 F N -1.569 118.345 119.950 -0.060 0.000 2.858 192 F HA 0.662 5.194 4.527 0.008 0.000 0.319 192 F C -2.534 173.227 175.800 -0.066 0.000 1.166 192 F CA -1.363 56.598 58.000 -0.065 0.000 0.899 192 F CB 1.106 40.070 39.000 -0.060 0.000 1.332 192 F HN -0.220 nan 8.300 nan 0.000 0.461 193 L N 2.246 123.551 121.223 0.137 0.000 2.493 193 L HA 0.669 5.014 4.340 0.008 0.000 0.265 193 L C -1.302 175.661 176.870 0.155 0.000 0.954 193 L CA -1.146 53.712 54.840 0.031 0.000 0.844 193 L CB 2.199 44.234 42.059 -0.041 0.000 1.302 193 L HN 0.632 nan 8.230 nan 0.000 0.405 194 V N 1.329 121.330 119.914 0.146 0.000 2.407 194 V HA 0.649 4.773 4.120 0.008 0.000 0.278 194 V C 0.364 176.480 176.094 0.037 0.000 1.037 194 V CA -0.258 62.104 62.300 0.103 0.000 0.900 194 V CB 1.590 33.479 31.823 0.110 0.000 0.983 194 V HN 0.907 nan 8.190 nan 0.000 0.459 195 T N 1.199 115.762 114.554 0.015 0.000 2.916 195 T HA 0.676 5.031 4.350 0.008 0.000 0.292 195 T C -0.837 173.856 174.700 -0.012 0.000 1.064 195 T CA -0.794 61.301 62.100 -0.008 0.000 1.011 195 T CB 2.412 71.266 68.868 -0.023 0.000 1.152 195 T HN 0.671 nan 8.240 nan 0.000 0.510 196 E N 0.996 121.184 120.200 -0.021 0.000 2.187 196 E HA 0.532 4.887 4.350 0.008 0.000 0.268 196 E C -1.010 175.572 176.600 -0.029 0.000 0.896 196 E CA -0.945 55.444 56.400 -0.019 0.000 0.766 196 E CB 1.915 31.606 29.700 -0.016 0.000 1.142 196 E HN 0.559 nan 8.360 nan 0.000 0.408 197 V N 4.971 124.871 119.914 -0.023 0.000 2.521 197 V HA 0.014 4.139 4.120 0.008 0.000 0.286 197 V C 0.828 176.907 176.094 -0.024 0.000 1.034 197 V CA 0.508 62.792 62.300 -0.026 0.000 1.045 197 V CB 1.096 32.911 31.823 -0.013 0.000 0.974 197 V HN 0.818 nan 8.190 nan 0.000 0.480 198 E N 3.178 123.358 120.200 -0.034 0.000 2.101 198 E HA 0.118 4.473 4.350 0.008 0.000 0.194 198 E C 0.214 176.812 176.600 -0.003 0.000 0.950 198 E CA 0.034 56.421 56.400 -0.021 0.000 0.917 198 E CB 0.253 29.933 29.700 -0.033 0.000 0.963 198 E HN 0.683 nan 8.360 nan 0.000 0.476 199 N N 1.000 119.701 118.700 0.001 0.000 2.414 199 N HA 0.232 4.977 4.740 0.008 0.000 0.256 199 N C -0.322 175.199 175.510 0.018 0.000 1.029 199 N CA -0.549 52.516 53.050 0.024 0.000 0.948 199 N CB 1.483 40.003 38.487 0.054 0.000 1.102 199 N HN 0.093 nan 8.380 nan 0.000 0.496 200 G N 0.650 109.461 108.800 0.018 0.000 2.537 200 G HA2 0.788 4.753 3.960 0.008 0.000 0.297 200 G HA3 0.788 4.753 3.960 0.008 0.000 0.297 200 G C -0.038 174.877 174.900 0.025 0.000 1.310 200 G CA -0.258 44.852 45.100 0.017 0.000 1.027 200 G HN 0.697 nan 8.290 nan 0.000 0.505 201 G N -1.893 106.922 108.800 0.025 0.000 2.333 201 G HA2 0.413 4.378 3.960 0.008 0.000 0.288 201 G HA3 0.413 4.378 3.960 0.008 0.000 0.288 201 G C -0.961 173.956 174.900 0.028 0.000 1.286 201 G CA -0.272 44.845 45.100 0.028 0.000 0.865 201 G HN 0.932 nan 8.290 nan 0.000 0.506 202 S N -0.329 115.389 115.700 0.030 0.000 2.499 202 S HA 0.582 5.057 4.470 0.008 0.000 0.279 202 S C -0.440 174.181 174.600 0.035 0.000 1.219 202 S CA -0.352 57.866 58.200 0.029 0.000 1.062 202 S CB 1.333 64.549 63.200 0.027 0.000 0.978 202 S HN 0.805 nan 8.310 nan 0.000 0.489 203 L N 4.161 125.406 121.223 0.036 0.000 2.287 203 L HA 0.737 5.082 4.340 0.008 0.000 0.287 203 L C 0.506 177.403 176.870 0.045 0.000 1.022 203 L CA 0.140 55.006 54.840 0.044 0.000 0.814 203 L CB 0.616 42.703 42.059 0.047 0.000 1.217 203 L HN 0.711 nan 8.230 nan 0.000 0.420 204 G N 2.668 111.497 108.800 0.048 0.000 2.606 204 G HA2 0.521 4.486 3.960 0.008 0.000 0.262 204 G HA3 0.521 4.486 3.960 0.008 0.000 0.262 204 G C -0.864 174.070 174.900 0.057 0.000 1.394 204 G CA -0.565 44.562 45.100 0.044 0.000 1.044 204 G HN 0.605 nan 8.290 nan 0.000 0.553 205 S N 0.173 115.905 115.700 0.053 0.000 2.617 205 S HA 0.426 4.901 4.470 0.008 0.000 0.283 205 S C -0.287 174.364 174.600 0.086 0.000 1.189 205 S CA -0.594 57.647 58.200 0.068 0.000 1.036 205 S CB 1.299 64.528 63.200 0.048 0.000 1.014 205 S HN 0.512 nan 8.310 nan 0.000 0.522 206 K N 0.564 121.035 120.400 0.118 0.000 3.156 206 K HA -0.139 4.186 4.320 0.008 0.000 0.266 206 K C -0.697 175.985 176.600 0.137 0.000 0.966 206 K CA 0.693 57.065 56.287 0.142 0.000 0.719 206 K CB -1.384 31.199 32.500 0.137 0.000 1.333 206 K HN 0.414 nan 8.250 nan 0.000 0.468 207 K N 0.204 120.677 120.400 0.122 0.000 2.098 207 K HA 0.350 4.675 4.320 0.008 0.000 0.257 207 K C 1.064 177.731 176.600 0.112 0.000 0.999 207 K CA -0.136 56.219 56.287 0.114 0.000 0.924 207 K CB 0.882 33.439 32.500 0.096 0.000 1.028 207 K HN 0.300 nan 8.250 nan 0.000 0.466 208 G N 0.244 109.113 108.800 0.114 0.000 2.483 208 G HA2 0.379 4.344 3.960 0.008 0.000 0.248 208 G HA3 0.379 4.344 3.960 0.008 0.000 0.248 208 G C -0.621 174.338 174.900 0.098 0.000 1.248 208 G CA -0.386 44.778 45.100 0.107 0.000 0.838 208 G HN 0.216 nan 8.290 nan 0.000 0.566 209 V N 2.219 122.179 119.914 0.077 0.000 2.735 209 V HA 0.438 4.563 4.120 0.008 0.000 0.310 209 V C -0.546 175.591 176.094 0.072 0.000 1.061 209 V CA -1.021 61.326 62.300 0.078 0.000 0.913 209 V CB 2.212 34.064 31.823 0.048 0.000 1.005 209 V HN 0.805 nan 8.190 nan 0.000 0.428 210 N N 3.059 121.835 118.700 0.127 0.000 2.238 210 N HA 0.714 5.459 4.740 0.008 0.000 0.302 210 N C -1.203 174.409 175.510 0.169 0.000 1.072 210 N CA -0.603 52.519 53.050 0.120 0.000 0.792 210 N CB 2.233 40.798 38.487 0.129 0.000 1.425 210 N HN 0.561 nan 8.380 nan 0.000 0.478 211 L N 1.998 123.286 121.223 0.108 0.000 2.502 211 L HA 0.477 4.822 4.340 0.008 0.000 0.247 211 L C -2.428 174.508 176.870 0.110 0.000 1.180 211 L CA -1.652 53.259 54.840 0.118 0.000 0.956 211 L CB 0.723 42.831 42.059 0.082 0.000 1.282 211 L HN 0.247 nan 8.230 nan 0.000 0.470 212 P HA 0.130 nan 4.420 nan 0.000 0.268 212 P C 1.060 178.419 177.300 0.097 0.000 1.205 212 P CA 0.624 63.790 63.100 0.111 0.000 0.771 212 P CB 1.091 32.854 31.700 0.104 0.000 0.858 213 G N 1.316 110.158 108.800 0.070 0.000 2.267 213 G HA2 -0.223 3.742 3.960 0.008 0.000 0.257 213 G HA3 -0.223 3.742 3.960 0.008 0.000 0.257 213 G C 0.463 175.380 174.900 0.029 0.000 0.998 213 G CA 0.165 45.292 45.100 0.045 0.000 0.620 213 G HN 0.871 nan 8.290 nan 0.000 0.529 214 A N -0.049 122.794 122.820 0.038 0.000 2.264 214 A HA 0.890 5.215 4.320 0.008 0.000 0.304 214 A C 0.628 178.225 177.584 0.021 0.000 1.100 214 A CA 0.735 52.790 52.037 0.031 0.000 0.839 214 A CB 1.179 20.209 19.000 0.049 0.000 1.121 214 A HN 1.957 nan 8.150 nan 0.000 0.496 215 A N 1.404 124.236 122.820 0.020 0.000 2.880 215 A HA 0.498 4.823 4.320 0.008 0.000 0.328 215 A C 0.226 177.827 177.584 0.029 0.000 1.440 215 A CA -0.176 51.867 52.037 0.011 0.000 1.068 215 A CB -0.850 18.153 19.000 0.004 0.000 1.163 215 A HN 2.039 nan 8.150 nan 0.000 0.510 216 V N 1.172 121.088 119.914 0.004 0.000 2.585 216 V HA 0.240 4.365 4.120 0.008 0.000 0.296 216 V C 0.392 176.463 176.094 -0.038 0.000 1.035 216 V CA 0.500 62.794 62.300 -0.010 0.000 1.084 216 V CB 0.573 32.246 31.823 -0.251 0.000 0.953 216 V HN 0.735 nan 8.190 nan 0.000 0.483 217 D N 4.356 124.793 120.400 0.061 0.000 2.395 217 D HA 0.198 4.843 4.640 0.008 0.000 0.226 217 D C 0.367 176.662 176.300 -0.008 0.000 1.146 217 D CA -0.217 53.803 54.000 0.033 0.000 0.830 217 D CB -0.384 40.464 40.800 0.079 0.000 0.958 217 D HN 0.591 nan 8.370 nan 0.000 0.501 218 L N 1.484 122.630 121.223 -0.128 0.000 2.461 218 L HA 0.243 4.588 4.340 0.008 0.000 0.272 218 L C -1.551 175.268 176.870 -0.085 0.000 1.197 218 L CA -1.610 53.148 54.840 -0.136 0.000 0.836 218 L CB 0.060 41.942 42.059 -0.295 0.000 1.105 218 L HN 0.003 nan 8.230 nan 0.000 0.477 219 P HA 0.043 nan 4.420 nan 0.000 0.271 219 P C -0.056 177.232 177.300 -0.019 0.000 1.218 219 P CA -0.335 62.753 63.100 -0.019 0.000 0.780 219 P CB 1.254 32.954 31.700 -0.001 0.000 0.901 220 A N 3.067 125.887 122.820 -0.001 0.000 1.969 220 A HA 0.026 4.351 4.320 0.008 0.000 0.218 220 A C 0.981 178.586 177.584 0.035 0.000 1.169 220 A CA 1.159 53.210 52.037 0.023 0.000 0.635 220 A CB -0.423 18.593 19.000 0.027 0.000 0.810 220 A HN 0.431 nan 8.150 nan 0.000 0.445 221 V N 1.548 121.476 119.914 0.024 0.000 2.325 221 V HA 0.346 4.471 4.120 0.008 0.000 0.280 221 V C 0.277 176.386 176.094 0.025 0.000 1.016 221 V CA -0.262 62.055 62.300 0.028 0.000 0.818 221 V CB 0.757 32.595 31.823 0.025 0.000 1.019 221 V HN 0.518 nan 8.190 nan 0.000 0.434 222 S N 2.564 118.281 115.700 0.028 0.000 2.661 222 S HA 0.338 4.813 4.470 0.008 0.000 0.265 222 S C 1.064 175.686 174.600 0.036 0.000 1.225 222 S CA 0.017 58.234 58.200 0.028 0.000 0.986 222 S CB 1.530 64.747 63.200 0.027 0.000 1.008 222 S HN 0.629 nan 8.310 nan 0.000 0.565 223 E N 0.776 120.998 120.200 0.037 0.000 2.110 223 E HA -0.143 4.212 4.350 0.008 0.000 0.193 223 E C 1.927 178.558 176.600 0.052 0.000 0.988 223 E CA 1.740 58.165 56.400 0.041 0.000 0.804 223 E CB -0.324 29.398 29.700 0.037 0.000 0.745 223 E HN 0.757 nan 8.360 nan 0.000 0.458 224 K N 0.138 120.571 120.400 0.055 0.000 2.025 224 K HA -0.168 4.157 4.320 0.008 0.000 0.207 224 K C 1.450 178.106 176.600 0.093 0.000 1.049 224 K CA 1.740 58.071 56.287 0.074 0.000 0.933 224 K CB -0.171 32.374 32.500 0.075 0.000 0.714 224 K HN 0.052 nan 8.250 nan 0.000 0.438 225 D N 1.005 121.447 120.400 0.071 0.000 2.149 225 D HA -0.178 4.466 4.640 0.008 0.000 0.198 225 D C 1.963 178.287 176.300 0.041 0.000 0.990 225 D CA 1.304 55.336 54.000 0.053 0.000 0.839 225 D CB -0.147 40.678 40.800 0.041 0.000 0.948 225 D HN 0.358 nan 8.370 nan 0.000 0.460 226 I N 1.121 121.720 120.570 0.049 0.000 2.252 226 I HA -0.258 3.917 4.170 0.008 0.000 0.245 226 I C 2.485 178.647 176.117 0.074 0.000 1.102 226 I CA 0.861 62.189 61.300 0.047 0.000 1.385 226 I CB -0.250 37.777 38.000 0.045 0.000 1.064 226 I HN -0.026 nan 8.210 nan 0.000 0.414 227 Q N 0.729 120.594 119.800 0.108 0.000 2.061 227 Q HA -0.227 4.118 4.340 0.008 0.000 0.204 227 Q C 1.752 177.905 176.000 0.254 0.000 0.984 227 Q CA 1.602 57.516 55.803 0.185 0.000 0.846 227 Q CB -0.563 28.285 28.738 0.182 0.000 0.902 227 Q HN 0.552 nan 8.270 nan 0.000 0.421 228 D N 0.798 121.321 120.400 0.206 0.000 2.117 228 D HA -0.070 4.575 4.640 0.008 0.000 0.198 228 D C 2.252 178.493 176.300 -0.097 0.000 0.982 228 D CA 0.633 54.680 54.000 0.079 0.000 0.828 228 D CB -0.256 40.532 40.800 -0.021 0.000 0.967 228 D HN 0.165 nan 8.370 nan 0.000 0.464 229 L N 0.541 121.720 121.223 -0.074 0.000 2.017 229 L HA -0.182 4.162 4.340 0.008 0.000 0.208 229 L C 2.399 179.240 176.870 -0.049 0.000 1.073 229 L CA 1.295 56.078 54.840 -0.094 0.000 0.745 229 L CB -0.241 41.787 42.059 -0.052 0.000 0.894 229 L HN -0.043 nan 8.230 nan 0.000 0.432 230 K N -0.785 119.626 120.400 0.018 0.000 2.097 230 K HA -0.201 4.124 4.320 0.008 0.000 0.206 230 K C 2.002 178.628 176.600 0.043 0.000 1.049 230 K CA 1.406 57.714 56.287 0.035 0.000 0.933 230 K CB -0.230 32.313 32.500 0.072 0.000 0.717 230 K HN 0.105 nan 8.250 nan 0.000 0.442 231 F N 1.148 121.035 119.950 -0.105 0.000 2.171 231 F HA -0.090 4.442 4.527 0.008 0.000 0.300 231 F C 1.975 177.677 175.800 -0.163 0.000 1.090 231 F CA 1.666 59.565 58.000 -0.168 0.000 1.293 231 F CB -0.651 38.074 39.000 -0.458 0.000 1.013 231 F HN -0.007 nan 8.300 nan 0.000 0.486 232 G N 0.042 108.720 108.800 -0.203 0.000 2.442 232 G HA2 -0.212 3.753 3.960 0.008 0.000 0.219 232 G HA3 -0.212 3.753 3.960 0.008 0.000 0.219 232 G C 1.702 176.459 174.900 -0.238 0.000 1.141 232 G CA 1.243 46.171 45.100 -0.286 0.000 0.763 232 G HN 0.358 nan 8.290 nan 0.000 0.554 233 V N 0.620 120.437 119.914 -0.162 0.000 2.358 233 V HA -0.098 4.027 4.120 0.008 0.000 0.246 233 V C 2.767 178.778 176.094 -0.137 0.000 1.047 233 V CA 1.786 64.015 62.300 -0.118 0.000 1.035 233 V CB -0.302 31.480 31.823 -0.068 0.000 0.658 233 V HN 0.257 nan 8.190 nan 0.000 0.452 234 E N 0.080 120.183 120.200 -0.162 0.000 2.118 234 E HA -0.198 4.157 4.350 0.008 0.000 0.195 234 E C 2.182 178.647 176.600 -0.226 0.000 0.992 234 E CA 1.010 57.315 56.400 -0.159 0.000 0.804 234 E CB -0.262 29.360 29.700 -0.131 0.000 0.741 234 E HN 0.567 nan 8.360 nan 0.000 0.458 235 Q N 0.439 120.014 119.800 -0.375 0.000 2.444 235 Q HA -0.035 4.310 4.340 0.008 0.000 0.206 235 Q C -0.192 175.690 176.000 -0.197 0.000 0.948 235 Q CA 0.266 55.861 55.803 -0.348 0.000 0.946 235 Q CB 0.066 28.461 28.738 -0.571 0.000 1.027 235 Q HN 0.183 nan 8.270 nan 0.000 0.513 236 D N 0.041 120.346 120.400 -0.158 0.000 2.746 236 D HA -0.144 4.501 4.640 0.008 0.000 0.236 236 D C -0.220 176.026 176.300 -0.089 0.000 1.129 236 D CA 0.586 54.527 54.000 -0.098 0.000 0.691 236 D CB -1.318 39.443 40.800 -0.065 0.000 1.077 236 D HN 0.162 nan 8.370 nan 0.000 0.432 237 V N -2.766 117.076 119.914 -0.119 0.000 3.096 237 V HA 0.279 4.404 4.120 0.008 0.000 0.306 237 V C 1.423 177.472 176.094 -0.075 0.000 1.088 237 V CA 0.418 62.655 62.300 -0.105 0.000 1.129 237 V CB 1.236 32.970 31.823 -0.148 0.000 1.014 237 V HN 0.061 nan 8.190 nan 0.000 0.486 238 D N 2.315 122.679 120.400 -0.060 0.000 2.271 238 D HA 0.175 4.820 4.640 0.008 0.000 0.206 238 D C 0.615 176.898 176.300 -0.028 0.000 0.967 238 D CA 1.436 55.421 54.000 -0.024 0.000 0.867 238 D CB 0.494 41.300 40.800 0.010 0.000 0.960 238 D HN 0.825 nan 8.370 nan 0.000 0.509 239 M N -1.515 118.035 119.600 -0.083 0.000 2.682 239 M HA 0.474 4.959 4.480 0.008 0.000 0.272 239 M C -1.872 174.323 176.300 -0.175 0.000 1.232 239 M CA -0.927 54.330 55.300 -0.072 0.000 0.849 239 M CB 2.835 35.442 32.600 0.012 0.000 1.695 239 M HN -0.426 nan 8.290 nan 0.000 0.481 240 V N 2.000 121.871 119.914 -0.072 0.000 2.540 240 V HA 0.598 4.723 4.120 0.008 0.000 0.302 240 V C -1.446 174.752 176.094 0.173 0.000 1.035 240 V CA -0.395 61.856 62.300 -0.082 0.000 0.873 240 V CB 2.054 33.845 31.823 -0.054 0.000 0.992 240 V HN 0.677 nan 8.190 nan 0.000 0.428 241 F N 3.299 123.213 119.950 -0.060 0.000 2.308 241 F HA 0.658 5.190 4.527 0.009 0.000 0.370 241 F C 0.657 176.419 175.800 -0.065 0.000 1.100 241 F CA -1.619 56.346 58.000 -0.058 0.000 1.108 241 F CB 1.135 40.106 39.000 -0.048 0.000 1.293 241 F HN 0.520 nan 8.300 nan 0.000 0.478 242 A N 2.821 125.706 122.820 0.109 0.000 2.302 242 A HA 0.525 4.850 4.320 0.008 0.000 0.295 242 A C 0.460 178.045 177.584 0.002 0.000 1.235 242 A CA -0.312 51.749 52.037 0.040 0.000 0.876 242 A CB -0.013 19.000 19.000 0.021 0.000 1.133 242 A HN 0.595 nan 8.150 nan 0.000 0.533 243 S N 1.312 117.009 115.700 -0.004 0.000 2.572 243 S HA 0.381 4.855 4.470 0.008 0.000 0.279 243 S C 0.078 174.682 174.600 0.006 0.000 1.341 243 S CA -0.012 58.113 58.200 -0.124 0.000 1.043 243 S CB -0.353 62.778 63.200 -0.115 0.000 0.887 243 S HN 0.764 nan 8.310 nan 0.000 0.516 244 F N -0.459 119.487 119.950 -0.006 0.000 3.079 244 F HA -0.173 4.359 4.527 0.009 0.000 0.274 244 F C 0.303 176.092 175.800 -0.018 0.000 0.940 244 F CA -0.262 57.729 58.000 -0.015 0.000 0.932 244 F CB -1.546 37.439 39.000 -0.025 0.000 0.891 244 F HN 0.378 nan 8.300 nan 0.000 0.722 245 I N 1.178 121.796 120.570 0.080 0.000 2.668 245 I HA -0.031 4.144 4.170 0.008 0.000 0.285 245 I C 1.477 177.621 176.117 0.045 0.000 1.168 245 I CA 0.703 62.028 61.300 0.041 0.000 1.424 245 I CB 0.834 38.826 38.000 -0.013 0.000 1.377 245 I HN 0.361 nan 8.210 nan 0.000 0.560 246 R N 5.182 125.703 120.500 0.034 0.000 2.373 246 R HA 0.179 4.524 4.340 0.008 0.000 0.221 246 R C -0.124 176.177 176.300 0.001 0.000 0.893 246 R CA 0.115 56.234 56.100 0.032 0.000 1.049 246 R CB 0.626 30.948 30.300 0.037 0.000 1.119 246 R HN 0.639 nan 8.270 nan 0.000 0.535 247 K N -2.443 117.939 120.400 -0.030 0.000 2.658 247 K HA 0.439 4.764 4.320 0.008 0.000 0.293 247 K C -0.122 176.407 176.600 -0.117 0.000 1.026 247 K CA -0.297 55.955 56.287 -0.058 0.000 0.871 247 K CB 0.935 33.413 32.500 -0.036 0.000 1.524 247 K HN -0.162 nan 8.250 nan 0.000 0.400 248 A N 0.950 123.673 122.820 -0.162 0.000 1.978 248 A HA -0.194 4.131 4.320 0.008 0.000 0.220 248 A C 2.091 179.400 177.584 -0.458 0.000 1.170 248 A CA 2.465 54.309 52.037 -0.322 0.000 0.636 248 A CB -1.088 17.738 19.000 -0.289 0.000 0.810 248 A HN 0.843 nan 8.150 nan 0.000 0.448 249 S N 0.031 115.615 115.700 -0.193 0.000 2.423 249 S HA -0.163 4.312 4.470 0.008 0.000 0.231 249 S C 1.304 175.874 174.600 -0.051 0.000 1.014 249 S CA 1.304 59.473 58.200 -0.051 0.000 0.965 249 S CB -0.418 62.807 63.200 0.042 0.000 0.785 249 S HN 0.527 nan 8.310 nan 0.000 0.495 250 D N 1.851 122.207 120.400 -0.075 0.000 2.117 250 D HA -0.028 4.617 4.640 0.008 0.000 0.198 250 D C 2.183 178.454 176.300 -0.050 0.000 0.982 250 D CA 1.116 55.094 54.000 -0.037 0.000 0.828 250 D CB -0.598 40.187 40.800 -0.025 0.000 0.967 250 D HN 0.356 nan 8.370 nan 0.000 0.464 251 V N 0.968 120.808 119.914 -0.125 0.000 2.287 251 V HA -0.275 3.850 4.120 0.008 0.000 0.248 251 V C 2.087 178.158 176.094 -0.038 0.000 1.053 251 V CA 1.819 64.049 62.300 -0.117 0.000 1.027 251 V CB -0.883 30.817 31.823 -0.205 0.000 0.646 251 V HN 0.328 nan 8.190 nan 0.000 0.447 252 H N -0.197 118.865 119.070 -0.013 0.000 2.387 252 H HA -0.169 4.392 4.556 0.008 0.000 0.299 252 H C 2.482 177.807 175.328 -0.006 0.000 1.099 252 H CA 1.579 57.621 56.048 -0.010 0.000 1.315 252 H CB 0.068 29.824 29.762 -0.010 0.000 1.380 252 H HN 0.512 nan 8.280 nan 0.000 0.513 253 E N 0.326 120.593 120.200 0.112 0.000 2.085 253 E HA -0.151 4.204 4.350 0.008 0.000 0.194 253 E C 2.401 179.027 176.600 0.043 0.000 0.994 253 E CA 1.271 57.709 56.400 0.063 0.000 0.801 253 E CB 0.041 29.766 29.700 0.041 0.000 0.743 253 E HN 0.239 nan 8.360 nan 0.000 0.453 254 V N 1.320 121.252 119.914 0.031 0.000 2.343 254 V HA -0.237 3.888 4.120 0.008 0.000 0.247 254 V C 2.407 178.513 176.094 0.021 0.000 1.051 254 V CA 1.376 63.686 62.300 0.018 0.000 1.036 254 V CB -0.489 31.338 31.823 0.008 0.000 0.654 254 V HN 0.188 nan 8.190 nan 0.000 0.451 255 R N 0.655 121.178 120.500 0.038 0.000 2.096 255 R HA -0.170 4.174 4.340 0.008 0.000 0.240 255 R C 2.314 178.631 176.300 0.028 0.000 1.139 255 R CA 1.757 57.881 56.100 0.040 0.000 0.952 255 R CB -0.470 29.874 30.300 0.073 0.000 0.854 255 R HN 0.548 nan 8.270 nan 0.000 0.436 256 K N -0.231 120.189 120.400 0.034 0.000 2.097 256 K HA -0.064 4.261 4.320 0.008 0.000 0.206 256 K C 2.106 178.715 176.600 0.016 0.000 1.049 256 K CA 1.327 57.627 56.287 0.021 0.000 0.933 256 K CB -0.147 32.368 32.500 0.024 0.000 0.717 256 K HN -0.013 nan 8.250 nan 0.000 0.442 257 V N 2.117 122.041 119.914 0.016 0.000 2.343 257 V HA -0.222 3.903 4.120 0.008 0.000 0.247 257 V C 2.246 178.342 176.094 0.004 0.000 1.051 257 V CA 1.538 63.845 62.300 0.012 0.000 1.036 257 V CB -0.458 31.372 31.823 0.012 0.000 0.654 257 V HN 0.275 nan 8.190 nan 0.000 0.451 258 L N -0.164 121.058 121.223 -0.001 0.000 2.127 258 L HA 0.051 4.396 4.340 0.008 0.000 0.211 258 L C 1.655 178.522 176.870 -0.005 0.000 1.089 258 L CA 1.065 55.899 54.840 -0.011 0.000 0.757 258 L CB -1.203 40.848 42.059 -0.013 0.000 0.899 258 L HN 0.600 nan 8.230 nan 0.000 0.434 259 G N -0.130 108.671 108.800 0.001 0.000 2.633 259 G HA2 -0.352 3.613 3.960 0.008 0.000 0.263 259 G HA3 -0.352 3.613 3.960 0.008 0.000 0.263 259 G C 0.682 175.581 174.900 -0.001 0.000 1.310 259 G CA 0.370 45.471 45.100 0.001 0.000 0.914 259 G HN 0.223 nan 8.290 nan 0.000 0.569 260 E N 0.257 120.456 120.200 -0.001 0.000 2.077 260 E HA -0.113 4.242 4.350 0.008 0.000 0.193 260 E C 2.666 179.263 176.600 -0.004 0.000 0.989 260 E CA 1.824 58.222 56.400 -0.002 0.000 0.800 260 E CB -0.253 29.446 29.700 -0.002 0.000 0.746 260 E HN 0.612 nan 8.360 nan 0.000 0.452 261 K N -0.904 119.493 120.400 -0.006 0.000 2.148 261 K HA -0.062 4.263 4.320 0.008 0.000 0.204 261 K C 1.811 178.402 176.600 -0.014 0.000 1.050 261 K CA 1.158 57.439 56.287 -0.010 0.000 0.942 261 K CB -0.074 32.419 32.500 -0.011 0.000 0.724 261 K HN 0.041 nan 8.250 nan 0.000 0.446 262 G N 1.971 110.763 108.800 -0.015 0.000 3.371 262 G HA2 -0.061 3.904 3.960 0.008 0.000 0.248 262 G HA3 -0.061 3.904 3.960 0.008 0.000 0.248 262 G C 0.938 175.832 174.900 -0.010 0.000 1.161 262 G CA -0.355 44.734 45.100 -0.019 0.000 0.796 262 G HN 0.280 nan 8.290 nan 0.000 0.539 263 K N 0.060 120.457 120.400 -0.004 0.000 2.211 263 K HA -0.057 4.268 4.320 0.008 0.000 0.204 263 K C 1.195 177.799 176.600 0.007 0.000 1.047 263 K CA 1.043 57.331 56.287 0.002 0.000 0.935 263 K CB -0.061 32.440 32.500 0.002 0.000 0.728 263 K HN 0.071 nan 8.250 nan 0.000 0.452 264 N N 0.803 119.506 118.700 0.006 0.000 2.336 264 N HA 0.145 4.890 4.740 0.008 0.000 0.189 264 N C 0.130 175.652 175.510 0.019 0.000 1.113 264 N CA 0.169 53.229 53.050 0.015 0.000 0.858 264 N CB 0.230 38.726 38.487 0.014 0.000 0.970 264 N HN 0.229 nan 8.380 nan 0.000 0.471 265 I N 1.938 122.512 120.570 0.006 0.000 2.556 265 I HA -0.010 4.165 4.170 0.008 0.000 0.284 265 I C 0.466 176.592 176.117 0.015 0.000 1.114 265 I CA -0.214 61.086 61.300 0.000 0.000 1.418 265 I CB 0.556 38.541 38.000 -0.025 0.000 1.394 265 I HN -0.334 nan 8.210 nan 0.000 0.552 266 K N 7.309 127.727 120.400 0.030 0.000 2.298 266 K HA 0.448 4.773 4.320 0.008 0.000 0.280 266 K C -0.408 176.219 176.600 0.044 0.000 1.032 266 K CA -0.220 56.093 56.287 0.044 0.000 0.958 266 K CB 1.112 33.650 32.500 0.064 0.000 0.978 266 K HN 0.492 nan 8.250 nan 0.000 0.472 267 I N 4.327 124.919 120.570 0.037 0.000 2.321 267 I HA 0.192 4.367 4.170 0.008 0.000 0.291 267 I C -0.149 175.990 176.117 0.037 0.000 0.998 267 I CA -0.732 60.590 61.300 0.038 0.000 1.227 267 I CB 0.918 38.926 38.000 0.015 0.000 1.368 267 I HN 0.184 nan 8.210 nan 0.000 0.466 268 I N 5.343 125.965 120.570 0.086 0.000 2.328 268 I HA 0.222 4.397 4.170 0.008 0.000 0.287 268 I C 0.306 176.413 176.117 -0.017 0.000 1.012 268 I CA -0.261 61.048 61.300 0.015 0.000 1.195 268 I CB 1.132 39.129 38.000 -0.005 0.000 1.350 268 I HN 0.441 nan 8.210 nan 0.000 0.464 269 S N 6.575 122.240 115.700 -0.058 0.000 2.505 269 S HA 0.267 4.742 4.470 0.008 0.000 0.276 269 S C 0.280 174.832 174.600 -0.079 0.000 1.274 269 S CA -0.557 57.607 58.200 -0.060 0.000 1.053 269 S CB 0.544 63.697 63.200 -0.079 0.000 0.919 269 S HN 0.358 nan 8.310 nan 0.000 0.490 270 K N 2.838 123.186 120.400 -0.087 0.000 2.258 270 K HA 0.322 4.647 4.320 0.008 0.000 0.284 270 K C -0.599 175.944 176.600 -0.095 0.000 1.051 270 K CA -0.396 55.814 56.287 -0.128 0.000 0.923 270 K CB 0.558 32.953 32.500 -0.174 0.000 1.046 270 K HN 0.401 nan 8.250 nan 0.000 0.474 271 I N 4.326 124.858 120.570 -0.063 0.000 2.307 271 I HA 0.058 4.233 4.170 0.008 0.000 0.289 271 I C 0.680 176.762 176.117 -0.059 0.000 1.021 271 I CA 0.076 61.368 61.300 -0.012 0.000 1.224 271 I CB 0.672 38.712 38.000 0.067 0.000 1.376 271 I HN 0.793 nan 8.210 nan 0.000 0.470 272 E N 4.544 124.715 120.200 -0.047 0.000 2.945 272 E HA 0.193 4.548 4.350 0.008 0.000 0.196 272 E C -0.685 175.952 176.600 0.061 0.000 0.965 272 E CA -0.527 55.843 56.400 -0.049 0.000 1.270 272 E CB 0.326 29.909 29.700 -0.195 0.000 1.045 272 E HN 0.656 nan 8.360 nan 0.000 0.474 273 N N -0.841 117.909 118.700 0.084 0.000 2.825 273 N HA 0.103 4.848 4.740 0.008 0.000 0.253 273 N C 0.042 175.619 175.510 0.111 0.000 1.426 273 N CA -0.818 52.300 53.050 0.114 0.000 0.851 273 N CB 0.684 39.270 38.487 0.166 0.000 1.470 273 N HN 0.006 nan 8.380 nan 0.000 0.517 274 H N -0.595 118.485 119.070 0.016 0.000 2.352 274 H HA -0.121 4.440 4.556 0.008 0.000 0.299 274 H C 1.295 176.631 175.328 0.012 0.000 1.097 274 H CA 2.040 58.090 56.048 0.002 0.000 1.311 274 H CB 0.432 30.192 29.762 -0.003 0.000 1.377 274 H HN 0.790 nan 8.280 nan 0.000 0.504 275 E N -0.471 119.838 120.200 0.182 0.000 2.110 275 E HA -0.140 4.215 4.350 0.008 0.000 0.193 275 E C 2.446 179.109 176.600 0.105 0.000 0.988 275 E CA 0.874 57.335 56.400 0.102 0.000 0.804 275 E CB -0.262 29.469 29.700 0.052 0.000 0.745 275 E HN 0.618 nan 8.360 nan 0.000 0.458 276 G N 0.326 109.189 108.800 0.106 0.000 2.442 276 G HA2 -0.243 3.722 3.960 0.008 0.000 0.219 276 G HA3 -0.243 3.722 3.960 0.008 0.000 0.219 276 G C 1.626 176.613 174.900 0.145 0.000 1.141 276 G CA 0.950 46.111 45.100 0.101 0.000 0.763 276 G HN 0.229 nan 8.290 nan 0.000 0.554 277 V N 0.574 120.560 119.914 0.120 0.000 2.307 277 V HA -0.136 3.988 4.120 0.008 0.000 0.245 277 V C 2.925 179.099 176.094 0.134 0.000 1.045 277 V CA 1.875 64.229 62.300 0.090 0.000 1.024 277 V CB -0.453 31.350 31.823 -0.034 0.000 0.651 277 V HN 0.314 nan 8.190 nan 0.000 0.449 278 R N 0.231 120.823 120.500 0.153 0.000 2.091 278 R HA -0.093 4.252 4.340 0.008 0.000 0.238 278 R C 1.907 178.267 176.300 0.101 0.000 1.136 278 R CA 1.310 57.485 56.100 0.125 0.000 0.959 278 R CB -0.257 30.107 30.300 0.107 0.000 0.856 278 R HN 0.467 nan 8.270 nan 0.000 0.437 279 R N -0.142 120.413 120.500 0.092 0.000 2.480 279 R HA 0.065 4.409 4.340 0.008 0.000 0.277 279 R C 1.039 177.365 176.300 0.044 0.000 1.008 279 R CA -0.296 55.834 56.100 0.051 0.000 1.090 279 R CB -0.056 30.253 30.300 0.015 0.000 1.234 279 R HN 0.124 nan 8.270 nan 0.000 0.549 280 F N 2.455 122.391 119.950 -0.022 0.000 2.087 280 F HA -0.318 4.213 4.527 0.008 0.000 0.299 280 F C 1.541 177.318 175.800 -0.037 0.000 1.100 280 F CA 1.958 59.937 58.000 -0.035 0.000 1.226 280 F CB 0.091 39.066 39.000 -0.042 0.000 0.983 280 F HN 0.047 nan 8.300 nan 0.000 0.479 281 D N 0.093 120.465 120.400 -0.047 0.000 2.104 281 D HA -0.251 4.394 4.640 0.008 0.000 0.194 281 D C 2.211 178.394 176.300 -0.194 0.000 0.994 281 D CA 1.696 55.624 54.000 -0.121 0.000 0.830 281 D CB -0.674 40.133 40.800 0.011 0.000 0.959 281 D HN 0.581 nan 8.370 nan 0.000 0.452 282 E N 0.467 120.586 120.200 -0.134 0.000 2.077 282 E HA -0.164 4.191 4.350 0.008 0.000 0.193 282 E C 2.321 178.806 176.600 -0.192 0.000 0.989 282 E CA 0.712 57.038 56.400 -0.123 0.000 0.800 282 E CB -0.115 29.538 29.700 -0.078 0.000 0.746 282 E HN 0.257 nan 8.360 nan 0.000 0.452 283 I N 0.669 121.087 120.570 -0.253 0.000 2.202 283 I HA -0.242 3.933 4.170 0.008 0.000 0.242 283 I C 2.606 178.512 176.117 -0.351 0.000 1.091 283 I CA 0.477 61.606 61.300 -0.285 0.000 1.368 283 I CB -0.261 37.578 38.000 -0.267 0.000 1.058 283 I HN 0.233 nan 8.210 nan 0.000 0.410 284 L N 0.995 121.886 121.223 -0.553 0.000 2.012 284 L HA -0.248 4.097 4.340 0.008 0.000 0.210 284 L C 2.537 179.259 176.870 -0.246 0.000 1.073 284 L CA 1.964 56.512 54.840 -0.488 0.000 0.748 284 L CB -0.821 40.842 42.059 -0.659 0.000 0.891 284 L HN 0.230 nan 8.230 nan 0.000 0.431 285 E N -0.020 120.062 120.200 -0.198 0.000 2.118 285 E HA -0.220 4.135 4.350 0.008 0.000 0.195 285 E C 1.911 178.471 176.600 -0.067 0.000 0.992 285 E CA 1.456 57.796 56.400 -0.100 0.000 0.804 285 E CB -0.101 29.558 29.700 -0.068 0.000 0.741 285 E HN 0.609 nan 8.360 nan 0.000 0.458 286 A N 0.262 123.024 122.820 -0.096 0.000 2.169 286 A HA 0.087 4.412 4.320 0.008 0.000 0.212 286 A C 1.371 178.922 177.584 -0.056 0.000 1.153 286 A CA 0.264 52.268 52.037 -0.055 0.000 0.756 286 A CB 0.118 19.001 19.000 -0.194 0.000 0.813 286 A HN 0.148 nan 8.150 nan 0.000 0.471 287 S N -0.235 115.408 115.700 -0.094 0.000 2.730 287 S HA 0.307 4.782 4.470 0.008 0.000 0.284 287 S C 0.072 174.643 174.600 -0.048 0.000 1.153 287 S CA -0.534 57.621 58.200 -0.074 0.000 0.995 287 S CB 0.933 64.067 63.200 -0.110 0.000 1.058 287 S HN 0.378 nan 8.310 nan 0.000 0.552 288 D N 0.189 120.570 120.400 -0.031 0.000 2.327 288 D HA 0.271 4.916 4.640 0.008 0.000 0.205 288 D C 0.779 177.042 176.300 -0.062 0.000 0.989 288 D CA 0.527 54.517 54.000 -0.018 0.000 0.873 288 D CB 0.489 41.295 40.800 0.011 0.000 0.955 288 D HN 0.623 nan 8.370 nan 0.000 0.515 289 G N -0.126 108.626 108.800 -0.081 0.000 2.430 289 G HA2 0.449 4.414 3.960 0.008 0.000 0.300 289 G HA3 0.449 4.414 3.960 0.008 0.000 0.300 289 G C -1.815 173.020 174.900 -0.108 0.000 1.330 289 G CA -0.588 44.442 45.100 -0.117 0.000 0.813 289 G HN -0.086 nan 8.290 nan 0.000 0.487 290 I N 0.505 121.010 120.570 -0.108 0.000 2.730 290 I HA 0.551 4.726 4.170 0.008 0.000 0.298 290 I C -0.440 175.592 176.117 -0.143 0.000 1.089 290 I CA -0.702 60.553 61.300 -0.075 0.000 1.041 290 I CB 2.039 40.084 38.000 0.076 0.000 1.235 290 I HN 0.631 nan 8.210 nan 0.000 0.423 291 M N 5.431 124.933 119.600 -0.164 0.000 2.243 291 M HA 0.443 4.928 4.480 0.008 0.000 0.324 291 M C -1.441 174.773 176.300 -0.142 0.000 1.031 291 M CA -0.706 54.459 55.300 -0.225 0.000 0.949 291 M CB 1.749 34.137 32.600 -0.353 0.000 1.615 291 M HN 0.270 nan 8.290 nan 0.000 0.430 292 V N 5.218 125.054 119.914 -0.130 0.000 2.338 292 V HA 0.252 4.377 4.120 0.008 0.000 0.255 292 V C 0.619 176.644 176.094 -0.116 0.000 1.082 292 V CA -0.328 61.906 62.300 -0.110 0.000 0.951 292 V CB 0.090 31.848 31.823 -0.109 0.000 1.102 292 V HN 0.877 nan 8.190 nan 0.000 0.489 293 A N 5.616 128.362 122.820 -0.124 0.000 2.990 293 A HA 0.307 4.632 4.320 0.008 0.000 0.282 293 A C 1.459 178.983 177.584 -0.101 0.000 1.688 293 A CA -0.414 51.545 52.037 -0.129 0.000 1.391 293 A CB -0.388 18.505 19.000 -0.178 0.000 1.112 293 A HN 0.880 nan 8.150 nan 0.000 0.588 294 R N 1.232 121.685 120.500 -0.078 0.000 2.193 294 R HA -0.104 4.241 4.340 0.008 0.000 0.229 294 R C 2.144 178.417 176.300 -0.045 0.000 1.110 294 R CA 1.261 57.325 56.100 -0.060 0.000 0.988 294 R CB -0.196 30.077 30.300 -0.045 0.000 0.871 294 R HN 0.640 nan 8.270 nan 0.000 0.458 295 G N 1.459 110.235 108.800 -0.040 0.000 2.552 295 G HA2 -0.285 3.680 3.960 0.008 0.000 0.216 295 G HA3 -0.285 3.680 3.960 0.008 0.000 0.216 295 G C 1.015 175.907 174.900 -0.014 0.000 1.240 295 G CA 1.122 46.212 45.100 -0.018 0.000 0.796 295 G HN 0.213 nan 8.290 nan 0.000 0.568 296 D N -0.002 120.387 120.400 -0.018 0.000 2.144 296 D HA -0.074 4.571 4.640 0.008 0.000 0.200 296 D C 2.484 178.787 176.300 0.004 0.000 0.978 296 D CA 0.653 54.669 54.000 0.028 0.000 0.833 296 D CB -0.040 40.800 40.800 0.066 0.000 0.961 296 D HN 0.175 nan 8.370 nan 0.000 0.470 297 L N 1.062 122.265 121.223 -0.034 0.000 2.042 297 L HA -0.046 4.299 4.340 0.008 0.000 0.210 297 L C 2.117 178.948 176.870 -0.065 0.000 1.076 297 L CA 1.841 56.652 54.840 -0.049 0.000 0.749 297 L CB -0.787 41.229 42.059 -0.072 0.000 0.893 297 L HN -0.020 nan 8.230 nan 0.000 0.432 298 G N -1.158 107.605 108.800 -0.061 0.000 2.956 298 G HA2 0.009 3.974 3.960 0.008 0.000 0.207 298 G HA3 0.009 3.974 3.960 0.008 0.000 0.207 298 G C 1.155 175.994 174.900 -0.103 0.000 1.162 298 G CA 0.455 45.513 45.100 -0.069 0.000 0.796 298 G HN 0.369 nan 8.290 nan 0.000 0.527 299 I N -0.531 119.970 120.570 -0.116 0.000 3.565 299 I HA 0.175 4.350 4.170 0.008 0.000 0.287 299 I C 2.160 178.138 176.117 -0.231 0.000 1.193 299 I CA 0.340 61.508 61.300 -0.220 0.000 1.402 299 I CB -0.358 37.560 38.000 -0.136 0.000 1.284 299 I HN 0.015 nan 8.210 nan 0.000 0.454 300 E N 1.804 121.946 120.200 -0.097 0.000 2.106 300 E HA -0.003 4.352 4.350 0.008 0.000 0.192 300 E C 0.838 177.411 176.600 -0.046 0.000 0.984 300 E CA 0.814 57.192 56.400 -0.036 0.000 0.806 300 E CB 0.047 29.763 29.700 0.027 0.000 0.750 300 E HN 0.599 nan 8.360 nan 0.000 0.458 301 I N -3.959 116.559 120.570 -0.087 0.000 2.957 301 I HA 0.539 4.714 4.170 0.008 0.000 0.310 301 I C -2.445 173.609 176.117 -0.104 0.000 1.063 301 I CA -3.089 58.149 61.300 -0.103 0.000 1.033 301 I CB 2.066 39.953 38.000 -0.189 0.000 1.230 301 I HN -0.335 nan 8.210 nan 0.000 0.447 302 P HA 0.022 nan 4.420 nan 0.000 0.262 302 P C 0.477 177.746 177.300 -0.052 0.000 1.182 302 P CA 0.305 63.370 63.100 -0.057 0.000 0.761 302 P CB 0.962 32.643 31.700 -0.031 0.000 0.795 303 A N 4.557 127.352 122.820 -0.041 0.000 1.958 303 A HA -0.256 4.069 4.320 0.008 0.000 0.221 303 A C 1.551 179.153 177.584 0.029 0.000 1.178 303 A CA 1.851 53.878 52.037 -0.017 0.000 0.642 303 A CB -0.925 18.069 19.000 -0.010 0.000 0.816 303 A HN 0.604 nan 8.150 nan 0.000 0.453 304 E N 0.044 120.272 120.200 0.045 0.000 2.516 304 E HA -0.026 4.329 4.350 0.008 0.000 0.199 304 E C 1.406 178.106 176.600 0.167 0.000 1.069 304 E CA 0.998 57.470 56.400 0.119 0.000 0.876 304 E CB -0.113 29.645 29.700 0.097 0.000 0.843 304 E HN 0.666 nan 8.360 nan 0.000 0.530 305 K N 0.009 120.418 120.400 0.015 0.000 2.354 305 K HA 0.141 4.466 4.320 0.008 0.000 0.194 305 K C 1.491 177.946 176.600 -0.242 0.000 1.038 305 K CA 0.053 56.251 56.287 -0.148 0.000 1.052 305 K CB 0.542 32.944 32.500 -0.163 0.000 0.861 305 K HN -0.031 nan 8.250 nan 0.000 0.535 306 V N 2.038 121.898 119.914 -0.091 0.000 2.282 306 V HA -0.302 3.823 4.120 0.008 0.000 0.249 306 V C 2.124 178.147 176.094 -0.118 0.000 1.057 306 V CA 2.139 64.383 62.300 -0.095 0.000 1.032 306 V CB -0.709 31.102 31.823 -0.021 0.000 0.645 306 V HN 0.367 nan 8.190 nan 0.000 0.447 307 F N 0.151 120.056 119.950 -0.074 0.000 2.250 307 F HA -0.120 4.410 4.527 0.006 0.000 0.301 307 F C 1.908 177.658 175.800 -0.084 0.000 1.077 307 F CA 1.421 59.378 58.000 -0.071 0.000 1.348 307 F CB -1.128 37.840 39.000 -0.054 0.000 1.040 307 F HN 0.088 nan 8.300 nan 0.000 0.509 308 L N 0.813 121.308 121.223 -1.213 0.000 2.027 308 L HA -0.079 4.266 4.340 0.008 0.000 0.206 308 L C 3.008 179.617 176.870 -0.435 0.000 1.074 308 L CA 1.208 55.533 54.840 -0.858 0.000 0.745 308 L CB -1.205 40.369 42.059 -0.810 0.000 0.898 308 L HN 0.323 nan 8.230 nan 0.000 0.433 309 A N -0.536 122.059 122.820 -0.376 0.000 1.930 309 A HA -0.267 4.058 4.320 0.008 0.000 0.217 309 A C 2.275 179.696 177.584 -0.272 0.000 1.175 309 A CA 1.770 53.627 52.037 -0.300 0.000 0.627 309 A CB -0.560 18.284 19.000 -0.259 0.000 0.815 309 A HN 0.503 nan 8.150 nan 0.000 0.443 310 Q N -0.095 119.580 119.800 -0.208 0.000 2.050 310 Q HA -0.215 4.130 4.340 0.008 0.000 0.202 310 Q C 1.894 177.804 176.000 -0.151 0.000 0.980 310 Q CA 2.017 57.729 55.803 -0.152 0.000 0.840 310 Q CB -0.137 28.558 28.738 -0.072 0.000 0.898 310 Q HN 0.668 nan 8.270 nan 0.000 0.424 311 K N -0.106 120.215 120.400 -0.131 0.000 2.155 311 K HA -0.095 4.230 4.320 0.008 0.000 0.203 311 K C 2.159 178.667 176.600 -0.153 0.000 1.052 311 K CA 1.120 57.345 56.287 -0.103 0.000 0.948 311 K CB -0.172 32.301 32.500 -0.044 0.000 0.728 311 K HN 0.300 nan 8.250 nan 0.000 0.448 312 M N 0.894 120.365 119.600 -0.215 0.000 2.067 312 M HA -0.150 4.335 4.480 0.008 0.000 0.260 312 M C 1.912 178.007 176.300 -0.342 0.000 1.069 312 M CA 1.869 57.017 55.300 -0.252 0.000 1.117 312 M CB -0.270 32.157 32.600 -0.289 0.000 1.334 312 M HN 0.183 nan 8.290 nan 0.000 0.407 313 M N -0.344 118.975 119.600 -0.468 0.000 2.132 313 M HA -0.175 4.310 4.480 0.008 0.000 0.263 313 M C 2.154 178.309 176.300 -0.242 0.000 1.065 313 M CA 1.408 56.336 55.300 -0.621 0.000 1.122 313 M CB -0.483 31.726 32.600 -0.652 0.000 1.365 313 M HN 0.250 nan 8.290 nan 0.000 0.411 314 I N -0.037 120.432 120.570 -0.168 0.000 2.226 314 I HA -0.188 3.986 4.170 0.008 0.000 0.245 314 I C 2.609 178.686 176.117 -0.066 0.000 1.100 314 I CA 1.395 62.641 61.300 -0.090 0.000 1.374 314 I CB -0.899 37.056 38.000 -0.076 0.000 1.057 314 I HN 0.359 nan 8.210 nan 0.000 0.413 315 G N 0.651 109.401 108.800 -0.084 0.000 2.421 315 G HA2 -0.216 3.749 3.960 0.008 0.000 0.216 315 G HA3 -0.216 3.749 3.960 0.008 0.000 0.216 315 G C 1.820 176.701 174.900 -0.032 0.000 1.171 315 G CA 0.423 45.487 45.100 -0.060 0.000 0.775 315 G HN 0.276 nan 8.290 nan 0.000 0.543 316 R N -0.148 120.335 120.500 -0.029 0.000 2.075 316 R HA -0.078 4.267 4.340 0.008 0.000 0.232 316 R C 2.870 179.231 176.300 0.103 0.000 1.126 316 R CA 1.544 57.681 56.100 0.062 0.000 0.963 316 R CB -0.756 29.637 30.300 0.156 0.000 0.858 316 R HN 0.610 nan 8.270 nan 0.000 0.435 317 C N 0.306 119.672 119.300 0.109 0.000 2.450 317 C HA 0.102 4.567 4.460 0.008 0.000 0.279 317 C C 2.060 177.059 174.990 0.015 0.000 1.335 317 C CA 0.093 59.158 59.018 0.079 0.000 1.749 317 C CB -0.837 26.951 27.740 0.079 0.000 1.963 317 C HN 0.323 nan 8.230 nan 0.000 0.501 318 N N 1.280 119.980 118.700 -0.001 0.000 2.104 318 N HA -0.075 4.670 4.740 0.008 0.000 0.190 318 N C 2.065 177.563 175.510 -0.019 0.000 1.024 318 N CA 1.289 54.331 53.050 -0.012 0.000 0.853 318 N CB -0.559 37.919 38.487 -0.014 0.000 1.008 318 N HN 0.613 nan 8.380 nan 0.000 0.424 319 R N 0.082 120.577 120.500 -0.009 0.000 2.115 319 R HA 0.058 4.403 4.340 0.008 0.000 0.230 319 R C 1.544 177.835 176.300 -0.014 0.000 1.111 319 R CA 1.116 57.208 56.100 -0.013 0.000 0.976 319 R CB -0.124 30.177 30.300 0.001 0.000 0.870 319 R HN 0.184 nan 8.270 nan 0.000 0.445 320 A N -0.378 122.442 122.820 0.001 0.000 2.218 320 A HA 0.202 4.527 4.320 0.008 0.000 0.209 320 A C 1.302 178.886 177.584 -0.000 0.000 1.168 320 A CA 0.745 52.783 52.037 0.002 0.000 0.804 320 A CB 0.147 19.152 19.000 0.008 0.000 0.834 320 A HN 0.414 nan 8.150 nan 0.000 0.482 321 G N -0.391 108.404 108.800 -0.009 0.000 2.160 321 G HA2 -0.264 3.701 3.960 0.008 0.000 0.251 321 G HA3 -0.264 3.701 3.960 0.008 0.000 0.251 321 G C 0.067 175.008 174.900 0.069 0.000 1.008 321 G CA 0.722 45.833 45.100 0.019 0.000 0.724 321 G HN 0.567 nan 8.290 nan 0.000 0.514 322 K N 0.499 120.903 120.400 0.007 0.000 2.164 322 K HA 0.487 4.812 4.320 0.008 0.000 0.258 322 K C -2.534 173.969 176.600 -0.161 0.000 0.951 322 K CA -2.192 54.065 56.287 -0.050 0.000 0.844 322 K CB 1.995 34.467 32.500 -0.046 0.000 1.099 322 K HN -0.037 nan 8.250 nan 0.000 0.435 323 P HA 0.011 nan 4.420 nan 0.000 0.268 323 P C -1.064 176.096 177.300 -0.233 0.000 1.205 323 P CA -0.358 62.489 63.100 -0.421 0.000 0.771 323 P CB 0.737 32.023 31.700 -0.690 0.000 0.858 324 V N 4.828 124.633 119.914 -0.183 0.000 2.709 324 V HA 0.518 4.643 4.120 0.008 0.000 0.308 324 V C -0.949 175.058 176.094 -0.145 0.000 1.062 324 V CA -0.911 61.309 62.300 -0.133 0.000 0.901 324 V CB 1.507 33.284 31.823 -0.077 0.000 1.003 324 V HN 0.307 nan 8.190 nan 0.000 0.425 325 I N 6.220 126.690 120.570 -0.168 0.000 2.378 325 I HA 0.436 4.610 4.170 0.008 0.000 0.291 325 I C -0.191 175.840 176.117 -0.143 0.000 0.992 325 I CA -0.369 60.826 61.300 -0.175 0.000 1.154 325 I CB 1.575 39.408 38.000 -0.278 0.000 1.315 325 I HN 0.656 nan 8.210 nan 0.000 0.448 326 C N 6.703 125.940 119.300 -0.105 0.000 2.307 326 C HA 0.884 5.348 4.460 0.008 0.000 0.340 326 C C 0.371 175.314 174.990 -0.079 0.000 1.275 326 C CA -0.060 58.908 59.018 -0.084 0.000 1.811 326 C CB -0.508 27.198 27.740 -0.057 0.000 2.372 326 C HN 0.881 nan 8.230 nan 0.000 0.531 327 A N 4.367 127.140 122.820 -0.078 0.000 2.527 327 A HA 0.927 5.252 4.320 0.008 0.000 0.293 327 A C -0.135 177.424 177.584 -0.042 0.000 1.117 327 A CA -0.121 51.878 52.037 -0.063 0.000 0.723 327 A CB 0.971 19.917 19.000 -0.090 0.000 1.313 327 A HN 1.521 nan 8.150 nan 0.000 0.411 328 T N 1.083 115.624 114.554 -0.021 0.000 0.567 328 T HA -0.101 4.254 4.350 0.008 0.000 0.771 328 T C 0.164 174.863 174.700 -0.001 0.000 0.992 328 T CA 0.863 62.959 62.100 -0.007 0.000 4.062 328 T CB -1.294 67.564 68.868 -0.017 0.000 2.294 328 T HN 1.537 nan 8.240 nan 0.000 0.396 329 Q N -0.091 119.715 119.800 0.011 0.000 2.452 329 Q HA -0.285 4.060 4.340 0.008 0.000 0.248 329 Q C 1.625 177.631 176.000 0.010 0.000 0.874 329 Q CA 1.570 57.382 55.803 0.014 0.000 1.208 329 Q CB -1.107 27.638 28.738 0.012 0.000 1.569 329 Q HN 0.860 nan 8.270 nan 0.000 0.579 330 M N -0.540 119.064 119.600 0.007 0.000 2.149 330 M HA -0.137 4.348 4.480 0.008 0.000 0.261 330 M C 1.165 177.470 176.300 0.008 0.000 1.064 330 M CA 1.565 56.867 55.300 0.004 0.000 1.102 330 M CB 0.071 32.671 32.600 0.001 0.000 1.369 330 M HN 0.248 nan 8.290 nan 0.000 0.408 331 L N -0.634 120.598 121.223 0.015 0.000 3.193 331 L HA 0.170 4.515 4.340 0.008 0.000 0.305 331 L C 1.110 177.996 176.870 0.027 0.000 1.299 331 L CA -0.474 54.377 54.840 0.018 0.000 0.904 331 L CB 0.307 42.379 42.059 0.020 0.000 1.331 331 L HN 0.015 nan 8.230 nan 0.000 0.588 332 E N 1.181 121.396 120.200 0.025 0.000 2.086 332 E HA -0.258 4.097 4.350 0.008 0.000 0.205 332 E C 2.185 178.808 176.600 0.038 0.000 1.027 332 E CA 2.154 58.573 56.400 0.032 0.000 0.830 332 E CB 0.002 29.718 29.700 0.026 0.000 0.751 332 E HN 0.586 nan 8.360 nan 0.000 0.456 333 S N -0.059 115.660 115.700 0.031 0.000 2.465 333 S HA -0.120 4.355 4.470 0.008 0.000 0.241 333 S C 1.921 176.551 174.600 0.051 0.000 1.000 333 S CA 0.998 59.218 58.200 0.034 0.000 0.964 333 S CB -0.340 62.871 63.200 0.019 0.000 0.763 333 S HN 0.219 nan 8.310 nan 0.000 0.512 334 M N 0.485 120.118 119.600 0.055 0.000 2.686 334 M HA 0.209 4.694 4.480 0.008 0.000 0.246 334 M C 1.516 177.915 176.300 0.164 0.000 1.096 334 M CA 0.574 55.928 55.300 0.091 0.000 1.076 334 M CB -0.517 32.123 32.600 0.066 0.000 1.504 334 M HN 0.348 nan 8.290 nan 0.000 0.524 335 I N 0.161 120.800 120.570 0.114 0.000 2.454 335 I HA -0.271 3.904 4.170 0.008 0.000 0.254 335 I C 2.150 178.344 176.117 0.128 0.000 1.156 335 I CA 1.144 62.504 61.300 0.100 0.000 1.433 335 I CB -0.071 37.966 38.000 0.063 0.000 1.082 335 I HN 0.224 nan 8.210 nan 0.000 0.432 336 K N 0.030 120.525 120.400 0.158 0.000 2.435 336 K HA 0.268 4.593 4.320 0.008 0.000 0.199 336 K C 0.164 176.945 176.600 0.303 0.000 1.153 336 K CA 0.306 56.701 56.287 0.181 0.000 0.974 336 K CB 0.727 33.287 32.500 0.101 0.000 0.997 336 K HN 0.180 nan 8.250 nan 0.000 0.547 337 K N 1.431 121.954 120.400 0.204 0.000 2.267 337 K HA 0.244 4.569 4.320 0.008 0.000 0.246 337 K C -2.089 174.293 176.600 -0.363 0.000 0.954 337 K CA -1.913 54.375 56.287 0.001 0.000 0.824 337 K CB 2.022 34.503 32.500 -0.031 0.000 1.167 337 K HN -0.263 nan 8.250 nan 0.000 0.431 338 P HA -0.040 nan 4.420 nan 0.000 0.241 338 P C -0.447 176.607 177.300 -0.410 0.000 1.191 338 P CA 0.669 63.131 63.100 -1.064 0.000 0.771 338 P CB 0.575 31.683 31.700 -0.986 0.000 0.929 339 R N 0.465 120.818 120.500 -0.246 0.000 2.686 339 R HA 0.489 4.833 4.340 0.008 0.000 0.283 339 R C -2.677 173.577 176.300 -0.076 0.000 0.978 339 R CA -2.409 53.614 56.100 -0.127 0.000 0.897 339 R CB 1.213 31.453 30.300 -0.101 0.000 1.192 339 R HN 0.029 nan 8.270 nan 0.000 0.457 340 P HA 0.137 nan 4.420 nan 0.000 0.278 340 P C -0.145 177.143 177.300 -0.021 0.000 1.258 340 P CA -0.266 62.820 63.100 -0.024 0.000 0.811 340 P CB 0.648 32.339 31.700 -0.014 0.000 1.063 341 T N -0.869 113.678 114.554 -0.012 0.000 2.788 341 T HA 0.198 4.553 4.350 0.008 0.000 0.287 341 T C 1.498 176.191 174.700 -0.013 0.000 1.007 341 T CA -0.628 61.465 62.100 -0.012 0.000 1.005 341 T CB 0.447 69.311 68.868 -0.007 0.000 1.012 341 T HN 0.229 nan 8.240 nan 0.000 0.530 342 R N 0.670 121.161 120.500 -0.013 0.000 2.115 342 R HA 0.056 4.401 4.340 0.008 0.000 0.230 342 R C 2.627 178.918 176.300 -0.014 0.000 1.111 342 R CA 1.269 57.361 56.100 -0.014 0.000 0.976 342 R CB -1.650 28.640 30.300 -0.016 0.000 0.870 342 R HN 0.833 nan 8.270 nan 0.000 0.445 343 A N 1.510 124.322 122.820 -0.014 0.000 1.930 343 A HA -0.159 4.166 4.320 0.008 0.000 0.217 343 A C 1.993 179.571 177.584 -0.011 0.000 1.175 343 A CA 1.276 53.304 52.037 -0.015 0.000 0.627 343 A CB -0.227 18.765 19.000 -0.014 0.000 0.815 343 A HN 0.349 nan 8.150 nan 0.000 0.443 344 E N -0.626 119.569 120.200 -0.007 0.000 2.072 344 E HA -0.052 4.303 4.350 0.008 0.000 0.190 344 E C 2.168 178.765 176.600 -0.004 0.000 0.982 344 E CA 0.671 57.069 56.400 -0.004 0.000 0.803 344 E CB -0.373 29.326 29.700 -0.001 0.000 0.755 344 E HN 0.582 nan 8.360 nan 0.000 0.453 345 G N 0.788 109.584 108.800 -0.006 0.000 2.440 345 G HA2 -0.338 3.627 3.960 0.008 0.000 0.218 345 G HA3 -0.338 3.627 3.960 0.008 0.000 0.218 345 G C 1.655 176.552 174.900 -0.004 0.000 1.154 345 G CA 1.072 46.169 45.100 -0.005 0.000 0.767 345 G HN 0.297 nan 8.290 nan 0.000 0.552 346 S N 0.368 116.063 115.700 -0.007 0.000 2.368 346 S HA -0.173 4.302 4.470 0.008 0.000 0.225 346 S C 2.077 176.674 174.600 -0.004 0.000 1.030 346 S CA 2.012 60.208 58.200 -0.008 0.000 0.999 346 S CB -0.461 62.730 63.200 -0.015 0.000 0.844 346 S HN 0.429 nan 8.310 nan 0.000 0.459 347 D N 0.202 120.599 120.400 -0.005 0.000 2.097 347 D HA -0.091 4.554 4.640 0.008 0.000 0.195 347 D C 1.886 178.186 176.300 0.000 0.000 0.989 347 D CA 1.526 55.524 54.000 -0.003 0.000 0.827 347 D CB -0.282 40.516 40.800 -0.003 0.000 0.966 347 D HN 0.306 nan 8.370 nan 0.000 0.456 348 V N 0.642 120.556 119.914 0.001 0.000 2.343 348 V HA -0.198 3.927 4.120 0.008 0.000 0.247 348 V C 2.554 178.652 176.094 0.007 0.000 1.051 348 V CA 1.773 64.074 62.300 0.002 0.000 1.036 348 V CB -0.933 30.891 31.823 0.003 0.000 0.654 348 V HN 0.352 nan 8.190 nan 0.000 0.451 349 A N 0.198 123.024 122.820 0.010 0.000 1.902 349 A HA -0.217 4.108 4.320 0.008 0.000 0.217 349 A C 2.090 179.687 177.584 0.023 0.000 1.181 349 A CA 1.924 53.972 52.037 0.018 0.000 0.623 349 A CB -0.638 18.372 19.000 0.017 0.000 0.818 349 A HN 0.582 nan 8.150 nan 0.000 0.443 350 N N 0.199 118.910 118.700 0.018 0.000 2.309 350 N HA -0.066 4.679 4.740 0.008 0.000 0.182 350 N C 1.865 177.386 175.510 0.018 0.000 1.018 350 N CA 1.208 54.272 53.050 0.023 0.000 0.876 350 N CB -0.326 38.171 38.487 0.017 0.000 0.972 350 N HN 0.484 nan 8.380 nan 0.000 0.434 351 A N 0.728 123.553 122.820 0.009 0.000 1.898 351 A HA -0.062 4.263 4.320 0.008 0.000 0.216 351 A C 2.498 180.082 177.584 -0.000 0.000 1.181 351 A CA 1.089 53.125 52.037 -0.002 0.000 0.620 351 A CB -0.592 18.401 19.000 -0.010 0.000 0.819 351 A HN 0.086 nan 8.150 nan 0.000 0.442 352 V N 0.139 120.059 119.914 0.009 0.000 2.307 352 V HA -0.230 3.894 4.120 0.008 0.000 0.245 352 V C 2.552 178.660 176.094 0.023 0.000 1.045 352 V CA 1.859 64.169 62.300 0.016 0.000 1.024 352 V CB -0.819 31.019 31.823 0.026 0.000 0.651 352 V HN 0.565 nan 8.190 nan 0.000 0.449 353 L N -0.097 121.146 121.223 0.034 0.000 2.079 353 L HA -0.215 4.129 4.340 0.008 0.000 0.210 353 L C 2.355 179.240 176.870 0.024 0.000 1.081 353 L CA 1.545 56.413 54.840 0.046 0.000 0.752 353 L CB -0.816 41.289 42.059 0.076 0.000 0.896 353 L HN 0.338 nan 8.230 nan 0.000 0.433 354 D N 0.070 120.478 120.400 0.013 0.000 2.182 354 D HA -0.109 4.536 4.640 0.008 0.000 0.201 354 D C 1.639 177.930 176.300 -0.015 0.000 0.986 354 D CA 1.610 55.607 54.000 -0.005 0.000 0.847 354 D CB -0.023 40.771 40.800 -0.010 0.000 0.942 354 D HN 0.467 nan 8.370 nan 0.000 0.467 355 G N -0.829 107.966 108.800 -0.008 0.000 2.151 355 G HA2 -0.024 3.941 3.960 0.008 0.000 0.140 355 G HA3 -0.024 3.941 3.960 0.008 0.000 0.140 355 G C 0.277 175.167 174.900 -0.016 0.000 1.020 355 G CA 0.070 45.166 45.100 -0.007 0.000 0.688 355 G HN 0.535 nan 8.290 nan 0.000 0.500 356 A N 0.092 122.898 122.820 -0.023 0.000 2.520 356 A HA 0.539 4.864 4.320 0.008 0.000 0.245 356 A C 1.052 178.612 177.584 -0.039 0.000 1.072 356 A CA 1.114 53.126 52.037 -0.041 0.000 0.761 356 A CB 0.195 19.167 19.000 -0.045 0.000 1.004 356 A HN 0.299 nan 8.150 nan 0.000 0.499 357 D N 0.291 120.652 120.400 -0.065 0.000 2.183 357 D HA 0.048 4.693 4.640 0.008 0.000 0.203 357 D C 0.068 176.332 176.300 -0.060 0.000 0.969 357 D CA 1.358 55.318 54.000 -0.067 0.000 0.842 357 D CB 0.067 40.785 40.800 -0.137 0.000 0.957 357 D HN 0.518 nan 8.370 nan 0.000 0.484 358 C N -0.057 119.199 119.300 -0.074 0.000 3.090 358 C HA 0.642 5.107 4.460 0.008 0.000 0.305 358 C C -0.568 174.386 174.990 -0.060 0.000 1.292 358 C CA -1.215 57.766 59.018 -0.062 0.000 1.482 358 C CB 1.322 29.020 27.740 -0.070 0.000 1.897 358 C HN 0.199 nan 8.230 nan 0.000 0.469 359 I N 0.077 120.620 120.570 -0.044 0.000 2.957 359 I HA 0.841 5.016 4.170 0.008 0.000 0.310 359 I C -0.814 175.286 176.117 -0.028 0.000 1.063 359 I CA -0.819 60.459 61.300 -0.037 0.000 1.033 359 I CB 1.830 39.816 38.000 -0.023 0.000 1.230 359 I HN 0.700 nan 8.210 nan 0.000 0.447 360 M N 3.689 123.276 119.600 -0.022 0.000 2.593 360 M HA 0.652 5.137 4.480 0.008 0.000 0.290 360 M C -2.128 174.179 176.300 0.012 0.000 1.244 360 M CA -0.667 54.633 55.300 -0.001 0.000 0.857 360 M CB 2.854 35.449 32.600 -0.009 0.000 1.738 360 M HN 0.632 nan 8.290 nan 0.000 0.461 361 L N 1.369 122.610 121.223 0.031 0.000 2.386 361 L HA 0.590 4.935 4.340 0.008 0.000 0.271 361 L C -0.389 176.514 176.870 0.055 0.000 0.993 361 L CA -0.274 54.588 54.840 0.038 0.000 0.819 361 L CB 2.281 44.362 42.059 0.038 0.000 1.294 361 L HN 0.814 nan 8.230 nan 0.000 0.414 362 S N 0.631 116.365 115.700 0.056 0.000 3.252 362 S HA 0.178 4.653 4.470 0.008 0.000 0.175 362 S C 1.534 176.176 174.600 0.070 0.000 0.799 362 S CA 0.398 58.641 58.200 0.072 0.000 0.985 362 S CB -0.212 63.029 63.200 0.069 0.000 1.036 362 S HN 0.862 nan 8.310 nan 0.000 0.821 363 G N 1.465 110.304 108.800 0.064 0.000 2.469 363 G HA2 -0.229 3.736 3.960 0.008 0.000 0.220 363 G HA3 -0.229 3.736 3.960 0.008 0.000 0.220 363 G C 1.013 175.944 174.900 0.052 0.000 1.136 363 G CA 1.388 46.522 45.100 0.057 0.000 0.759 363 G HN 0.536 nan 8.290 nan 0.000 0.562 364 E N 0.025 120.258 120.200 0.054 0.000 2.130 364 E HA -0.114 4.241 4.350 0.008 0.000 0.196 364 E C 2.721 179.355 176.600 0.057 0.000 0.998 364 E CA 1.889 58.324 56.400 0.059 0.000 0.806 364 E CB -0.257 29.477 29.700 0.056 0.000 0.738 364 E HN 0.640 nan 8.360 nan 0.000 0.459 365 T N -3.280 111.306 114.554 0.054 0.000 3.000 365 T HA 0.400 4.755 4.350 0.008 0.000 0.248 365 T C 1.915 176.645 174.700 0.050 0.000 1.034 365 T CA 0.202 62.332 62.100 0.050 0.000 1.060 365 T CB 0.197 69.095 68.868 0.049 0.000 0.983 365 T HN 0.139 nan 8.240 nan 0.000 0.482 366 A N 3.027 125.882 122.820 0.059 0.000 1.929 366 A HA 0.135 4.460 4.320 0.008 0.000 0.216 366 A C 2.150 179.760 177.584 0.044 0.000 1.176 366 A CA 1.442 53.518 52.037 0.065 0.000 0.628 366 A CB -0.279 18.772 19.000 0.087 0.000 0.816 366 A HN 0.721 nan 8.150 nan 0.000 0.444 367 K N -2.248 118.169 120.400 0.030 0.000 2.588 367 K HA 0.265 4.590 4.320 0.008 0.000 0.216 367 K C 0.862 177.459 176.600 -0.005 0.000 1.382 367 K CA 0.305 56.597 56.287 0.008 0.000 1.008 367 K CB -0.200 32.300 32.500 0.000 0.000 1.138 367 K HN 0.219 nan 8.250 nan 0.000 0.619 368 G N 1.187 109.991 108.800 0.006 0.000 2.684 368 G HA2 0.021 3.986 3.960 0.008 0.000 0.255 368 G HA3 0.021 3.986 3.960 0.008 0.000 0.255 368 G C -0.169 174.687 174.900 -0.073 0.000 1.219 368 G CA -0.146 44.952 45.100 -0.004 0.000 0.901 368 G HN 0.152 nan 8.290 nan 0.000 0.548 369 D N -1.162 119.144 120.400 -0.157 0.000 2.348 369 D HA 0.019 4.664 4.640 0.008 0.000 0.211 369 D C -0.007 175.872 176.300 -0.701 0.000 0.998 369 D CA 0.954 54.690 54.000 -0.441 0.000 0.873 369 D CB 0.274 40.704 40.800 -0.615 0.000 0.925 369 D HN 0.388 nan 8.370 nan 0.000 0.524 370 Y N 0.094 120.403 120.300 0.014 0.000 2.516 370 Y HA 0.214 4.769 4.550 0.008 0.000 0.341 370 Y C -1.562 174.347 175.900 0.015 0.000 0.912 370 Y CA -1.944 56.164 58.100 0.014 0.000 1.167 370 Y CB 0.953 39.421 38.460 0.012 0.000 1.195 370 Y HN -0.090 nan 8.280 nan 0.000 0.610 371 P HA -0.212 nan 4.420 nan 0.000 0.215 371 P C 1.477 178.823 177.300 0.076 0.000 1.157 371 P CA 1.582 64.724 63.100 0.070 0.000 0.868 371 P CB 0.595 32.318 31.700 0.039 0.000 0.788 372 L N -0.659 120.611 121.223 0.078 0.000 2.046 372 L HA -0.174 4.171 4.340 0.008 0.000 0.208 372 L C 2.667 179.581 176.870 0.073 0.000 1.077 372 L CA 1.693 56.574 54.840 0.068 0.000 0.747 372 L CB -1.113 40.986 42.059 0.066 0.000 0.896 372 L HN -0.056 nan 8.230 nan 0.000 0.432 373 E N 0.305 120.568 120.200 0.106 0.000 2.110 373 E HA -0.167 4.188 4.350 0.008 0.000 0.193 373 E C 2.255 178.887 176.600 0.053 0.000 0.988 373 E CA 1.292 57.736 56.400 0.074 0.000 0.804 373 E CB -0.313 29.430 29.700 0.072 0.000 0.745 373 E HN 0.443 nan 8.360 nan 0.000 0.458 374 A N 0.389 123.253 122.820 0.073 0.000 1.877 374 A HA -0.163 4.162 4.320 0.008 0.000 0.216 374 A C 2.465 180.069 177.584 0.034 0.000 1.186 374 A CA 1.515 53.583 52.037 0.052 0.000 0.620 374 A CB -0.783 18.257 19.000 0.066 0.000 0.822 374 A HN 0.150 nan 8.150 nan 0.000 0.443 375 V N 0.077 120.012 119.914 0.034 0.000 2.295 375 V HA -0.301 3.824 4.120 0.008 0.000 0.246 375 V C 2.634 178.736 176.094 0.014 0.000 1.049 375 V CA 2.371 64.682 62.300 0.019 0.000 1.024 375 V CB -0.896 30.937 31.823 0.016 0.000 0.648 375 V HN 0.538 nan 8.190 nan 0.000 0.447 376 R N -0.783 119.729 120.500 0.020 0.000 2.105 376 R HA -0.199 4.146 4.340 0.008 0.000 0.239 376 R C 2.241 178.549 176.300 0.013 0.000 1.135 376 R CA 1.893 58.003 56.100 0.016 0.000 0.967 376 R CB -0.469 29.843 30.300 0.020 0.000 0.861 376 R HN 0.416 nan 8.270 nan 0.000 0.442 377 M N 1.066 120.673 119.600 0.012 0.000 2.099 377 M HA -0.157 4.328 4.480 0.008 0.000 0.262 377 M C 1.902 178.208 176.300 0.009 0.000 1.067 377 M CA 1.766 57.070 55.300 0.007 0.000 1.124 377 M CB -0.169 32.433 32.600 0.003 0.000 1.353 377 M HN 0.033 nan 8.290 nan 0.000 0.410 378 Q N -0.490 119.315 119.800 0.009 0.000 2.135 378 Q HA -0.227 4.118 4.340 0.008 0.000 0.204 378 Q C 1.949 177.954 176.000 0.008 0.000 0.981 378 Q CA 1.846 57.653 55.803 0.007 0.000 0.856 378 Q CB -0.478 28.262 28.738 0.004 0.000 0.902 378 Q HN 0.710 nan 8.270 nan 0.000 0.425 379 N N 0.632 119.337 118.700 0.009 0.000 2.069 379 N HA -0.164 4.581 4.740 0.008 0.000 0.191 379 N C 1.666 177.189 175.510 0.023 0.000 1.031 379 N CA 1.157 54.215 53.050 0.014 0.000 0.852 379 N CB -0.171 38.325 38.487 0.015 0.000 1.018 379 N HN 0.130 nan 8.380 nan 0.000 0.423 380 L N 0.076 121.311 121.223 0.020 0.000 1.994 380 L HA -0.135 4.210 4.340 0.008 0.000 0.208 380 L C 2.285 179.168 176.870 0.022 0.000 1.071 380 L CA 1.100 55.953 54.840 0.022 0.000 0.745 380 L CB -0.526 41.542 42.059 0.015 0.000 0.892 380 L HN 0.259 nan 8.230 nan 0.000 0.431 381 I N -0.083 120.497 120.570 0.017 0.000 2.179 381 I HA -0.288 3.887 4.170 0.008 0.000 0.242 381 I C 2.848 178.980 176.117 0.024 0.000 1.088 381 I CA 1.195 62.506 61.300 0.017 0.000 1.357 381 I CB -0.585 37.422 38.000 0.011 0.000 1.051 381 I HN 0.207 nan 8.210 nan 0.000 0.409 382 A N 0.842 123.676 122.820 0.024 0.000 1.908 382 A HA -0.269 4.056 4.320 0.008 0.000 0.218 382 A C 2.461 180.072 177.584 0.044 0.000 1.181 382 A CA 2.018 54.072 52.037 0.029 0.000 0.627 382 A CB -0.706 18.306 19.000 0.020 0.000 0.818 382 A HN 0.376 nan 8.150 nan 0.000 0.445 383 R N -0.612 119.916 120.500 0.047 0.000 2.092 383 R HA -0.119 4.226 4.340 0.008 0.000 0.231 383 R C 1.944 178.280 176.300 0.061 0.000 1.119 383 R CA 1.439 57.575 56.100 0.060 0.000 0.970 383 R CB -0.151 30.185 30.300 0.060 0.000 0.864 383 R HN 0.513 nan 8.270 nan 0.000 0.440 384 E N 0.206 120.435 120.200 0.049 0.000 2.072 384 E HA -0.146 4.209 4.350 0.008 0.000 0.191 384 E C 1.871 178.505 176.600 0.056 0.000 0.985 384 E CA 1.262 57.690 56.400 0.047 0.000 0.801 384 E CB -0.159 29.559 29.700 0.031 0.000 0.750 384 E HN 0.452 nan 8.360 nan 0.000 0.452 385 A N 1.358 124.211 122.820 0.053 0.000 1.930 385 A HA -0.190 4.135 4.320 0.008 0.000 0.217 385 A C 2.001 179.635 177.584 0.083 0.000 1.175 385 A CA 1.404 53.477 52.037 0.061 0.000 0.627 385 A CB -0.422 18.606 19.000 0.047 0.000 0.815 385 A HN 0.181 nan 8.150 nan 0.000 0.443 386 E N -0.160 120.094 120.200 0.089 0.000 2.118 386 E HA -0.121 4.234 4.350 0.008 0.000 0.195 386 E C 2.187 178.894 176.600 0.179 0.000 0.992 386 E CA 1.041 57.514 56.400 0.122 0.000 0.804 386 E CB -0.262 29.511 29.700 0.122 0.000 0.741 386 E HN 0.636 nan 8.360 nan 0.000 0.458 387 A N 1.013 123.926 122.820 0.155 0.000 1.968 387 A HA 0.023 4.348 4.320 0.008 0.000 0.217 387 A C 2.266 179.972 177.584 0.203 0.000 1.169 387 A CA 1.308 53.454 52.037 0.182 0.000 0.638 387 A CB -0.315 18.758 19.000 0.122 0.000 0.812 387 A HN 0.272 nan 8.150 nan 0.000 0.446 388 A N -0.567 122.347 122.820 0.157 0.000 2.167 388 A HA 0.293 4.618 4.320 0.008 0.000 0.214 388 A C 0.947 178.708 177.584 0.296 0.000 1.151 388 A CA -0.145 51.996 52.037 0.174 0.000 0.735 388 A CB -0.465 18.592 19.000 0.094 0.000 0.802 388 A HN 0.470 nan 8.150 nan 0.000 0.467 389 I N -0.273 120.396 120.570 0.165 0.000 2.815 389 I HA -0.131 4.044 4.170 0.008 0.000 0.291 389 I C 0.366 176.498 176.117 0.025 0.000 1.209 389 I CA 0.187 61.496 61.300 0.015 0.000 1.431 389 I CB 0.364 38.190 38.000 -0.290 0.000 1.351 389 I HN 0.365 nan 8.210 nan 0.000 0.585 390 Y N 7.025 127.182 120.300 -0.237 0.000 2.736 390 Y HA 0.150 4.697 4.550 -0.006 0.000 0.339 390 Y C 1.408 177.194 175.900 -0.190 0.000 1.301 390 Y CA -0.612 57.236 58.100 -0.421 0.000 1.676 390 Y CB -0.677 37.454 38.460 -0.548 0.000 1.725 390 Y HN 0.490 nan 8.280 nan 0.000 0.466 391 H N 1.884 120.941 119.070 -0.022 0.000 2.390 391 H HA -0.210 4.350 4.556 0.006 0.000 0.298 391 H C 1.992 177.111 175.328 -0.349 0.000 1.106 391 H CA 1.779 57.766 56.048 -0.102 0.000 1.297 391 H CB 0.066 29.830 29.762 0.002 0.000 1.375 391 H HN 0.532 nan 8.280 nan 0.000 0.509 392 L N 1.292 122.273 121.223 -0.403 0.000 2.013 392 L HA -0.243 4.102 4.340 0.008 0.000 0.212 392 L C 2.659 179.227 176.870 -0.503 0.000 1.073 392 L CA 1.990 56.531 54.840 -0.497 0.000 0.753 392 L CB -0.741 40.999 42.059 -0.532 0.000 0.890 392 L HN 0.232 nan 8.230 nan 0.000 0.432 393 Q N -1.575 117.744 119.800 -0.802 0.000 2.096 393 Q HA -0.177 4.167 4.340 0.008 0.000 0.197 393 Q C 2.230 178.106 176.000 -0.207 0.000 0.964 393 Q CA 1.419 56.962 55.803 -0.433 0.000 0.838 393 Q CB -0.213 28.319 28.738 -0.342 0.000 0.906 393 Q HN 0.474 nan 8.270 nan 0.000 0.444 394 L N 0.355 121.478 121.223 -0.166 0.000 1.989 394 L HA -0.150 4.195 4.340 0.008 0.000 0.211 394 L C 2.062 178.987 176.870 0.092 0.000 1.071 394 L CA 1.944 56.770 54.840 -0.023 0.000 0.749 394 L CB -0.919 41.144 42.059 0.006 0.000 0.890 394 L HN 0.426 nan 8.230 nan 0.000 0.431 395 F N -0.201 119.724 119.950 -0.041 0.000 2.134 395 F HA -0.229 4.304 4.527 0.010 0.000 0.299 395 F C 2.516 178.322 175.800 0.008 0.000 1.097 395 F CA 1.575 59.599 58.000 0.040 0.000 1.264 395 F CB -0.056 38.909 39.000 -0.059 0.000 1.001 395 F HN 0.179 nan 8.300 nan 0.000 0.479 396 E N 0.957 121.081 120.200 -0.127 0.000 2.058 396 E HA -0.241 4.114 4.350 0.008 0.000 0.194 396 E C 2.050 178.546 176.600 -0.174 0.000 0.997 396 E CA 1.891 58.160 56.400 -0.218 0.000 0.801 396 E CB -0.299 29.314 29.700 -0.145 0.000 0.746 396 E HN 0.615 nan 8.360 nan 0.000 0.450 397 E N 0.123 120.259 120.200 -0.105 0.000 2.106 397 E HA -0.125 4.230 4.350 0.008 0.000 0.192 397 E C 2.446 179.014 176.600 -0.052 0.000 0.984 397 E CA 0.567 56.923 56.400 -0.073 0.000 0.806 397 E CB -0.118 29.547 29.700 -0.058 0.000 0.750 397 E HN 0.232 nan 8.360 nan 0.000 0.458 398 L N 0.692 121.902 121.223 -0.023 0.000 2.083 398 L HA -0.185 4.160 4.340 0.008 0.000 0.209 398 L C 2.643 179.538 176.870 0.041 0.000 1.083 398 L CA 1.151 56.007 54.840 0.026 0.000 0.752 398 L CB -0.298 41.834 42.059 0.121 0.000 0.899 398 L HN 0.063 nan 8.230 nan 0.000 0.433 399 R N -0.390 120.062 120.500 -0.081 0.000 2.070 399 R HA -0.127 4.218 4.340 0.008 0.000 0.232 399 R C 2.474 178.739 176.300 -0.058 0.000 1.138 399 R CA 1.334 57.366 56.100 -0.113 0.000 0.936 399 R CB -0.329 29.730 30.300 -0.402 0.000 0.839 399 R HN 0.298 nan 8.270 nan 0.000 0.429 400 R N 0.642 121.090 120.500 -0.086 0.000 2.083 400 R HA -0.123 4.222 4.340 0.008 0.000 0.237 400 R C 2.291 178.577 176.300 -0.023 0.000 1.137 400 R CA 1.331 57.399 56.100 -0.054 0.000 0.951 400 R CB -0.418 29.847 30.300 -0.058 0.000 0.851 400 R HN 0.252 nan 8.270 nan 0.000 0.434 401 L N 0.524 121.736 121.223 -0.018 0.000 2.465 401 L HA 0.058 4.403 4.340 0.008 0.000 0.224 401 L C 0.906 177.782 176.870 0.010 0.000 1.145 401 L CA -0.250 54.586 54.840 -0.007 0.000 0.834 401 L CB -0.193 41.858 42.059 -0.013 0.000 0.944 401 L HN 0.071 nan 8.230 nan 0.000 0.451 402 A N 0.882 123.721 122.820 0.033 0.000 2.396 402 A HA 0.405 4.730 4.320 0.008 0.000 0.279 402 A C -2.058 175.562 177.584 0.059 0.000 1.165 402 A CA -1.209 50.866 52.037 0.063 0.000 0.824 402 A CB -0.483 18.617 19.000 0.166 0.000 1.100 402 A HN -0.023 nan 8.150 nan 0.000 0.516 403 P HA 0.015 nan 4.420 nan 0.000 0.258 403 P C 0.060 177.390 177.300 0.050 0.000 1.172 403 P CA 0.429 63.553 63.100 0.039 0.000 0.762 403 P CB -0.030 31.690 31.700 0.035 0.000 0.764 404 I N 0.341 120.933 120.570 0.036 0.000 2.813 404 I HA 0.391 4.566 4.170 0.008 0.000 0.287 404 I C 0.543 176.683 176.117 0.037 0.000 1.196 404 I CA 0.155 61.476 61.300 0.035 0.000 1.421 404 I CB 0.398 38.410 38.000 0.021 0.000 1.365 404 I HN 0.245 nan 8.210 nan 0.000 0.591 405 T N 1.776 116.354 114.554 0.040 0.000 2.840 405 T HA 0.256 4.611 4.350 0.008 0.000 0.317 405 T C 0.323 175.045 174.700 0.037 0.000 1.401 405 T CA -0.111 62.013 62.100 0.040 0.000 1.028 405 T CB 1.538 70.436 68.868 0.050 0.000 1.317 405 T HN 0.833 nan 8.240 nan 0.000 0.495 406 S N 1.484 117.205 115.700 0.034 0.000 2.671 406 S HA 0.173 4.648 4.470 0.008 0.000 0.220 406 S C 0.257 174.882 174.600 0.042 0.000 0.951 406 S CA -0.271 57.948 58.200 0.032 0.000 0.932 406 S CB -0.203 63.013 63.200 0.026 0.000 0.777 406 S HN 0.659 nan 8.310 nan 0.000 0.508 407 D N 2.893 123.323 120.400 0.050 0.000 2.338 407 D HA 0.270 4.915 4.640 0.008 0.000 0.255 407 D C -1.591 174.750 176.300 0.069 0.000 1.237 407 D CA -2.204 51.833 54.000 0.061 0.000 0.883 407 D CB 1.495 42.331 40.800 0.061 0.000 1.087 407 D HN 0.040 nan 8.370 nan 0.000 0.485 408 P HA -0.170 nan 4.420 nan 0.000 0.215 408 P C 1.362 178.720 177.300 0.096 0.000 1.157 408 P CA 1.932 65.085 63.100 0.089 0.000 0.874 408 P CB -0.023 31.748 31.700 0.118 0.000 0.790 409 T N -2.453 112.162 114.554 0.102 0.000 2.788 409 T HA -0.201 4.154 4.350 0.008 0.000 0.268 409 T C 1.843 176.596 174.700 0.090 0.000 1.044 409 T CA 1.516 63.671 62.100 0.091 0.000 1.139 409 T CB -0.924 67.983 68.868 0.065 0.000 0.867 409 T HN 0.065 nan 8.240 nan 0.000 0.454 410 E N 1.893 122.151 120.200 0.096 0.000 2.072 410 E HA 0.094 4.448 4.350 0.008 0.000 0.191 410 E C 2.357 179.012 176.600 0.092 0.000 0.985 410 E CA 1.210 57.687 56.400 0.128 0.000 0.801 410 E CB -0.807 28.974 29.700 0.134 0.000 0.750 410 E HN 0.616 nan 8.360 nan 0.000 0.452 411 A N -0.404 122.454 122.820 0.063 0.000 1.902 411 A HA -0.172 4.153 4.320 0.008 0.000 0.217 411 A C 2.415 180.013 177.584 0.023 0.000 1.181 411 A CA 2.060 54.116 52.037 0.030 0.000 0.623 411 A CB -1.027 17.993 19.000 0.033 0.000 0.818 411 A HN 0.355 nan 8.150 nan 0.000 0.443 412 T N 0.331 114.914 114.554 0.047 0.000 2.746 412 T HA -0.009 4.346 4.350 0.008 0.000 0.267 412 T C 2.237 176.958 174.700 0.035 0.000 1.039 412 T CA 1.536 63.664 62.100 0.046 0.000 1.142 412 T CB -0.468 68.442 68.868 0.070 0.000 0.866 412 T HN 0.599 nan 8.240 nan 0.000 0.444 413 A N 1.243 124.097 122.820 0.056 0.000 1.883 413 A HA -0.084 4.240 4.320 0.008 0.000 0.217 413 A C 2.591 180.178 177.584 0.004 0.000 1.186 413 A CA 1.716 53.800 52.037 0.078 0.000 0.624 413 A CB -1.086 18.021 19.000 0.179 0.000 0.822 413 A HN 0.370 nan 8.150 nan 0.000 0.444 414 V N -0.053 119.779 119.914 -0.136 0.000 2.407 414 V HA -0.150 3.975 4.120 0.008 0.000 0.248 414 V C 2.757 178.804 176.094 -0.078 0.000 1.055 414 V CA 1.833 63.924 62.300 -0.348 0.000 1.049 414 V CB -1.625 29.896 31.823 -0.503 0.000 0.662 414 V HN 0.601 nan 8.190 nan 0.000 0.455 415 G N -0.332 108.447 108.800 -0.035 0.000 2.422 415 G HA2 -0.121 3.844 3.960 0.008 0.000 0.218 415 G HA3 -0.121 3.844 3.960 0.008 0.000 0.218 415 G C 1.722 176.621 174.900 -0.002 0.000 1.140 415 G CA 0.949 46.052 45.100 0.005 0.000 0.775 415 G HN 0.607 nan 8.290 nan 0.000 0.545 416 A N 0.120 122.931 122.820 -0.015 0.000 1.930 416 A HA 0.146 4.471 4.320 0.008 0.000 0.217 416 A C 2.562 180.095 177.584 -0.086 0.000 1.175 416 A CA 1.608 53.624 52.037 -0.036 0.000 0.627 416 A CB -0.475 18.513 19.000 -0.021 0.000 0.815 416 A HN 0.222 nan 8.150 nan 0.000 0.443 417 V N -0.010 119.851 119.914 -0.089 0.000 2.358 417 V HA -0.214 3.911 4.120 0.008 0.000 0.246 417 V C 2.582 178.508 176.094 -0.279 0.000 1.047 417 V CA 2.348 64.513 62.300 -0.225 0.000 1.035 417 V CB -0.595 31.155 31.823 -0.120 0.000 0.658 417 V HN 0.740 nan 8.190 nan 0.000 0.452 418 E N 1.077 121.237 120.200 -0.067 0.000 2.058 418 E HA -0.218 4.137 4.350 0.008 0.000 0.194 418 E C 2.114 178.730 176.600 0.027 0.000 0.997 418 E CA 1.902 58.343 56.400 0.068 0.000 0.801 418 E CB -0.518 29.309 29.700 0.210 0.000 0.746 418 E HN 0.500 nan 8.360 nan 0.000 0.450 419 A N 0.252 123.063 122.820 -0.016 0.000 1.933 419 A HA -0.191 4.134 4.320 0.008 0.000 0.218 419 A C 2.397 179.934 177.584 -0.078 0.000 1.175 419 A CA 2.263 54.282 52.037 -0.030 0.000 0.628 419 A CB -1.027 17.952 19.000 -0.034 0.000 0.814 419 A HN 0.454 nan 8.150 nan 0.000 0.444 420 S N -1.010 114.587 115.700 -0.172 0.000 2.402 420 S HA -0.120 4.355 4.470 0.008 0.000 0.229 420 S C 1.791 176.235 174.600 -0.260 0.000 1.021 420 S CA 1.335 59.380 58.200 -0.258 0.000 0.974 420 S CB -0.818 62.147 63.200 -0.392 0.000 0.800 420 S HN 0.469 nan 8.310 nan 0.000 0.484 421 F N 1.931 121.768 119.950 -0.188 0.000 2.163 421 F HA 0.124 4.665 4.527 0.023 0.000 0.297 421 F C 2.680 178.421 175.800 -0.099 0.000 1.094 421 F CA 1.068 58.963 58.000 -0.175 0.000 1.290 421 F CB -0.238 38.617 39.000 -0.241 0.000 1.017 421 F HN 0.179 nan 8.300 nan 0.000 0.483 422 K N 0.999 121.465 120.400 0.110 0.000 2.063 422 K HA -0.203 4.121 4.320 0.008 0.000 0.208 422 K C 1.613 178.231 176.600 0.030 0.000 1.048 422 K CA 1.943 58.266 56.287 0.061 0.000 0.928 422 K CB -0.734 31.792 32.500 0.043 0.000 0.713 422 K HN 0.416 nan 8.250 nan 0.000 0.442 423 C N -1.484 117.816 119.300 0.001 0.000 2.668 423 C HA 0.447 4.912 4.460 0.008 0.000 0.301 423 C C 0.447 175.423 174.990 -0.024 0.000 1.351 423 C CA -0.955 58.055 59.018 -0.014 0.000 1.757 423 C CB -2.053 25.669 27.740 -0.031 0.000 2.179 423 C HN 0.440 nan 8.230 nan 0.000 0.586 424 C N 3.609 122.899 119.300 -0.017 0.000 3.592 424 C HA -0.129 4.336 4.460 0.008 0.000 0.281 424 C C 1.350 176.305 174.990 -0.059 0.000 1.400 424 C CA 1.149 60.149 59.018 -0.030 0.000 2.104 424 C CB -3.497 24.244 27.740 0.002 0.000 1.369 424 C HN 1.034 nan 8.230 nan 0.000 0.597 425 S N 0.276 115.918 115.700 -0.096 0.000 2.566 425 S HA 0.360 4.835 4.470 0.008 0.000 0.280 425 S C 1.399 175.953 174.600 -0.076 0.000 1.343 425 S CA 0.301 58.441 58.200 -0.100 0.000 1.036 425 S CB 1.317 64.440 63.200 -0.128 0.000 0.866 425 S HN 1.053 nan 8.310 nan 0.000 0.526 426 G N 0.855 109.631 108.800 -0.039 0.000 2.572 426 G HA2 0.464 4.429 3.960 0.008 0.000 0.216 426 G HA3 0.464 4.429 3.960 0.008 0.000 0.216 426 G C 0.363 175.344 174.900 0.135 0.000 1.133 426 G CA 0.312 45.468 45.100 0.094 0.000 0.791 426 G HN 1.506 nan 8.290 nan 0.000 0.538 427 A N -1.103 121.728 122.820 0.018 0.000 2.549 427 A HA 0.587 4.912 4.320 0.008 0.000 0.291 427 A C -1.810 175.748 177.584 -0.044 0.000 1.034 427 A CA -0.732 51.318 52.037 0.021 0.000 0.655 427 A CB 0.278 19.427 19.000 0.249 0.000 1.299 427 A HN 0.169 nan 8.150 nan 0.000 0.427 428 I N 1.558 122.109 120.570 -0.033 0.000 2.382 428 I HA 0.374 4.549 4.170 0.008 0.000 0.285 428 I C -0.688 175.436 176.117 0.011 0.000 1.007 428 I CA -0.233 61.045 61.300 -0.036 0.000 1.142 428 I CB 1.332 39.301 38.000 -0.052 0.000 1.289 428 I HN 0.478 nan 8.210 nan 0.000 0.453 429 I N 6.940 127.517 120.570 0.011 0.000 2.342 429 I HA 0.348 4.523 4.170 0.008 0.000 0.291 429 I C -0.494 175.639 176.117 0.027 0.000 1.010 429 I CA -0.593 60.730 61.300 0.039 0.000 1.308 429 I CB 1.425 39.444 38.000 0.033 0.000 1.400 429 I HN 0.203 nan 8.210 nan 0.000 0.488 430 V N 7.451 127.388 119.914 0.038 0.000 2.525 430 V HA 0.293 4.418 4.120 0.008 0.000 0.299 430 V C -0.291 175.819 176.094 0.027 0.000 1.034 430 V CA -0.657 61.657 62.300 0.024 0.000 0.863 430 V CB 1.768 33.597 31.823 0.011 0.000 0.999 430 V HN 0.383 nan 8.190 nan 0.000 0.423 431 L N 4.012 125.249 121.223 0.023 0.000 2.319 431 L HA 0.656 5.001 4.340 0.008 0.000 0.280 431 L C 0.468 177.345 176.870 0.011 0.000 1.099 431 L CA 0.998 55.854 54.840 0.027 0.000 0.828 431 L CB 1.360 43.432 42.059 0.022 0.000 1.150 431 L HN 0.822 nan 8.230 nan 0.000 0.442 432 T N 2.377 116.932 114.554 0.001 0.000 2.993 432 T HA 0.374 4.729 4.350 0.008 0.000 0.312 432 T C 0.638 175.321 174.700 -0.028 0.000 1.115 432 T CA -0.608 61.470 62.100 -0.038 0.000 1.027 432 T CB 1.008 69.815 68.868 -0.102 0.000 1.116 432 T HN 0.672 nan 8.240 nan 0.000 0.464 433 K N 1.392 121.771 120.400 -0.036 0.000 2.099 433 K HA 0.065 4.390 4.320 0.008 0.000 0.203 433 K C 2.103 178.679 176.600 -0.039 0.000 1.047 433 K CA 1.136 57.409 56.287 -0.023 0.000 0.963 433 K CB 0.060 32.549 32.500 -0.019 0.000 0.759 433 K HN 0.619 nan 8.250 nan 0.000 0.451 434 S N -1.035 114.622 115.700 -0.072 0.000 2.517 434 S HA 0.192 4.667 4.470 0.008 0.000 0.214 434 S C 1.450 175.981 174.600 -0.116 0.000 0.991 434 S CA 0.444 58.604 58.200 -0.068 0.000 0.906 434 S CB 0.811 63.969 63.200 -0.069 0.000 0.789 434 S HN 0.451 nan 8.310 nan 0.000 0.513 435 G N 1.954 110.617 108.800 -0.229 0.000 2.232 435 G HA2 -0.294 3.671 3.960 0.008 0.000 0.226 435 G HA3 -0.294 3.671 3.960 0.008 0.000 0.226 435 G C 1.068 175.334 174.900 -1.058 0.000 0.996 435 G CA 0.213 45.016 45.100 -0.495 0.000 0.626 435 G HN 0.451 nan 8.290 nan 0.000 0.509 436 R N 0.977 121.094 120.500 -0.639 0.000 2.096 436 R HA -0.088 4.257 4.340 0.008 0.000 0.240 436 R C 2.792 178.887 176.300 -0.342 0.000 1.139 436 R CA 2.047 57.865 56.100 -0.470 0.000 0.952 436 R CB -0.530 29.668 30.300 -0.169 0.000 0.854 436 R HN 0.452 nan 8.270 nan 0.000 0.436 437 S N 0.624 116.180 115.700 -0.240 0.000 2.370 437 S HA -0.171 4.304 4.470 0.008 0.000 0.226 437 S C 2.078 176.604 174.600 -0.123 0.000 1.033 437 S CA 1.297 59.423 58.200 -0.123 0.000 1.011 437 S CB -0.207 62.948 63.200 -0.075 0.000 0.852 437 S HN 0.509 nan 8.310 nan 0.000 0.457 438 A N 1.913 124.606 122.820 -0.213 0.000 1.898 438 A HA -0.133 4.192 4.320 0.008 0.000 0.216 438 A C 1.829 179.347 177.584 -0.109 0.000 1.181 438 A CA 1.391 53.347 52.037 -0.134 0.000 0.620 438 A CB -0.852 18.072 19.000 -0.127 0.000 0.819 438 A HN 0.510 nan 8.150 nan 0.000 0.442 439 H N 0.082 118.958 119.070 -0.323 0.000 2.387 439 H HA -0.138 4.423 4.556 0.008 0.000 0.299 439 H C 2.073 177.316 175.328 -0.140 0.000 1.099 439 H CA 1.727 57.478 56.048 -0.496 0.000 1.315 439 H CB -0.636 28.720 29.762 -0.677 0.000 1.380 439 H HN 0.670 nan 8.280 nan 0.000 0.513 440 Q N -0.005 119.822 119.800 0.045 0.000 2.167 440 Q HA -0.062 4.283 4.340 0.008 0.000 0.202 440 Q C 2.444 178.558 176.000 0.191 0.000 0.970 440 Q CA 1.127 56.995 55.803 0.109 0.000 0.855 440 Q CB 0.159 28.959 28.738 0.104 0.000 0.911 440 Q HN 0.235 nan 8.270 nan 0.000 0.438 441 V N 0.620 120.622 119.914 0.147 0.000 2.346 441 V HA -0.191 3.934 4.120 0.008 0.000 0.244 441 V C 2.241 178.454 176.094 0.199 0.000 1.037 441 V CA 1.628 64.043 62.300 0.192 0.000 1.029 441 V CB -0.834 31.047 31.823 0.097 0.000 0.663 441 V HN 0.359 nan 8.190 nan 0.000 0.454 442 A N 1.455 124.360 122.820 0.142 0.000 1.940 442 A HA -0.268 4.057 4.320 0.008 0.000 0.219 442 A C 2.318 179.991 177.584 0.150 0.000 1.176 442 A CA 2.119 54.252 52.037 0.159 0.000 0.631 442 A CB -0.622 18.496 19.000 0.196 0.000 0.814 442 A HN 0.702 nan 8.150 nan 0.000 0.446 443 R N -2.206 118.345 120.500 0.086 0.000 2.241 443 R HA -0.120 4.225 4.340 0.008 0.000 0.224 443 R C 1.023 177.225 176.300 -0.163 0.000 1.101 443 R CA 1.615 57.683 56.100 -0.054 0.000 0.995 443 R CB -0.543 29.654 30.300 -0.172 0.000 0.870 443 R HN 0.490 nan 8.270 nan 0.000 0.463 444 Y N 0.840 121.262 120.300 0.202 0.000 2.490 444 Y HA 0.254 4.806 4.550 0.003 0.000 0.281 444 Y C 0.153 176.252 175.900 0.332 0.000 1.174 444 Y CA -0.231 58.053 58.100 0.305 0.000 1.295 444 Y CB 0.400 39.087 38.460 0.377 0.000 1.062 444 Y HN -0.062 nan 8.280 nan 0.000 0.522 445 R N -0.273 120.408 120.500 0.302 0.000 3.209 445 R HA -0.147 4.197 4.340 0.008 0.000 0.252 445 R C -2.923 173.552 176.300 0.291 0.000 0.958 445 R CA 0.252 56.524 56.100 0.287 0.000 0.651 445 R CB -2.240 28.242 30.300 0.304 0.000 1.142 445 R HN 0.288 nan 8.270 nan 0.000 0.441 446 P HA 0.036 nan 4.420 nan 0.000 0.272 446 P C 0.649 177.801 177.300 -0.246 0.000 1.230 446 P CA -0.275 62.628 63.100 -0.329 0.000 0.788 446 P CB 0.651 32.130 31.700 -0.369 0.000 0.949 447 R N 2.462 122.618 120.500 -0.575 0.000 2.075 447 R HA 0.066 4.411 4.340 0.008 0.000 0.226 447 R C 0.908 177.074 176.300 -0.223 0.000 1.114 447 R CA 0.948 56.815 56.100 -0.389 0.000 0.972 447 R CB -0.947 29.054 30.300 -0.498 0.000 0.869 447 R HN 0.542 nan 8.270 nan 0.000 0.437 448 A N 2.571 125.209 122.820 -0.304 0.000 2.445 448 A HA 0.297 4.622 4.320 0.008 0.000 0.242 448 A C -2.155 175.337 177.584 -0.155 0.000 1.075 448 A CA -1.185 50.724 52.037 -0.213 0.000 0.777 448 A CB -0.223 18.645 19.000 -0.220 0.000 1.013 448 A HN 0.411 nan 8.150 nan 0.000 0.493 449 P HA 0.301 nan 4.420 nan 0.000 0.274 449 P C -0.865 176.406 177.300 -0.048 0.000 1.231 449 P CA 0.040 63.050 63.100 -0.149 0.000 0.790 449 P CB 0.657 31.924 31.700 -0.721 0.000 0.951 450 I N 2.771 123.412 120.570 0.118 0.000 2.328 450 I HA 0.311 4.486 4.170 0.008 0.000 0.287 450 I C 0.543 176.771 176.117 0.185 0.000 1.012 450 I CA -0.667 60.701 61.300 0.114 0.000 1.195 450 I CB 0.605 38.674 38.000 0.116 0.000 1.350 450 I HN 0.109 nan 8.210 nan 0.000 0.464 451 I N 6.234 126.885 120.570 0.135 0.000 2.301 451 I HA 0.317 4.492 4.170 0.008 0.000 0.292 451 I C 0.583 176.779 176.117 0.133 0.000 1.046 451 I CA -0.139 61.263 61.300 0.170 0.000 1.282 451 I CB 0.967 39.058 38.000 0.152 0.000 1.409 451 I HN 0.602 nan 8.210 nan 0.000 0.484 452 A N 7.404 130.306 122.820 0.137 0.000 2.260 452 A HA 0.585 4.910 4.320 0.008 0.000 0.312 452 A C -0.299 177.352 177.584 0.111 0.000 1.321 452 A CA -0.441 51.649 52.037 0.088 0.000 0.928 452 A CB 0.421 19.451 19.000 0.050 0.000 1.158 452 A HN 0.472 nan 8.150 nan 0.000 0.542 453 V N 2.807 122.790 119.914 0.115 0.000 2.383 453 V HA 0.648 4.773 4.120 0.008 0.000 0.275 453 V C 0.585 176.742 176.094 0.105 0.000 1.036 453 V CA -0.015 62.385 62.300 0.166 0.000 0.889 453 V CB 1.015 32.958 31.823 0.201 0.000 0.985 453 V HN 0.946 nan 8.190 nan 0.000 0.459 454 T N 4.166 118.780 114.554 0.101 0.000 2.883 454 T HA 0.445 4.800 4.350 0.008 0.000 0.301 454 T C 0.443 175.162 174.700 0.033 0.000 1.158 454 T CA -0.628 61.503 62.100 0.051 0.000 1.007 454 T CB 1.892 70.783 68.868 0.038 0.000 1.186 454 T HN 0.637 nan 8.240 nan 0.000 0.499 455 R N 1.155 121.661 120.500 0.009 0.000 2.334 455 R HA 0.219 4.564 4.340 0.008 0.000 0.212 455 R C 0.412 176.712 176.300 0.001 0.000 0.897 455 R CA -0.264 55.828 56.100 -0.014 0.000 1.056 455 R CB 0.231 30.516 30.300 -0.025 0.000 1.046 455 R HN 0.406 nan 8.270 nan 0.000 0.513 456 N N 2.538 121.247 118.700 0.014 0.000 2.402 456 N HA 0.038 4.783 4.740 0.008 0.000 0.252 456 N C -1.718 173.813 175.510 0.035 0.000 1.118 456 N CA -1.647 51.414 53.050 0.018 0.000 0.945 456 N CB 1.476 39.971 38.487 0.014 0.000 1.147 456 N HN -0.039 nan 8.380 nan 0.000 0.495 457 P HA -0.193 nan 4.420 nan 0.000 0.217 457 P C 1.095 178.437 177.300 0.069 0.000 1.150 457 P CA 1.205 64.344 63.100 0.065 0.000 0.832 457 P CB 0.494 32.226 31.700 0.053 0.000 0.787 458 Q N 0.203 120.033 119.800 0.049 0.000 2.079 458 Q HA -0.118 4.227 4.340 0.008 0.000 0.200 458 Q C 2.302 178.336 176.000 0.057 0.000 0.974 458 Q CA 2.406 58.238 55.803 0.049 0.000 0.840 458 Q CB -0.560 28.198 28.738 0.033 0.000 0.898 458 Q HN 0.245 nan 8.270 nan 0.000 0.430 459 T N -1.661 112.923 114.554 0.049 0.000 2.915 459 T HA 0.017 4.372 4.350 0.008 0.000 0.269 459 T C 1.732 176.462 174.700 0.050 0.000 1.071 459 T CA 1.042 63.175 62.100 0.055 0.000 1.132 459 T CB -0.239 68.646 68.868 0.029 0.000 0.878 459 T HN 0.356 nan 8.240 nan 0.000 0.479 460 A N 1.876 124.725 122.820 0.048 0.000 1.902 460 A HA 0.006 4.331 4.320 0.008 0.000 0.217 460 A C 2.603 180.173 177.584 -0.024 0.000 1.181 460 A CA 1.314 53.369 52.037 0.031 0.000 0.623 460 A CB -0.556 18.503 19.000 0.098 0.000 0.818 460 A HN 0.612 nan 8.150 nan 0.000 0.443 461 R N -0.725 119.805 120.500 0.050 0.000 2.062 461 R HA -0.085 4.260 4.340 0.008 0.000 0.229 461 R C 2.367 178.727 176.300 0.101 0.000 1.128 461 R CA 1.474 57.632 56.100 0.097 0.000 0.960 461 R CB -0.360 30.009 30.300 0.116 0.000 0.855 461 R HN 0.642 nan 8.270 nan 0.000 0.432 462 Q N 0.292 120.149 119.800 0.094 0.000 2.291 462 Q HA -0.042 4.303 4.340 0.008 0.000 0.205 462 Q C 2.047 178.152 176.000 0.174 0.000 0.970 462 Q CA 1.125 57.008 55.803 0.133 0.000 0.876 462 Q CB -0.026 28.795 28.738 0.138 0.000 0.935 462 Q HN 0.353 nan 8.270 nan 0.000 0.455 463 A N 0.579 123.467 122.820 0.113 0.000 2.070 463 A HA -0.206 4.119 4.320 0.008 0.000 0.220 463 A C 1.417 179.081 177.584 0.133 0.000 1.159 463 A CA 1.117 53.245 52.037 0.152 0.000 0.656 463 A CB -0.558 18.456 19.000 0.024 0.000 0.800 463 A HN 0.370 nan 8.150 nan 0.000 0.453 464 H N -0.399 118.739 119.070 0.115 0.000 2.543 464 H HA -0.003 4.558 4.556 0.008 0.000 0.286 464 H C 1.650 176.996 175.328 0.031 0.000 1.037 464 H CA 1.093 57.164 56.048 0.039 0.000 1.250 464 H CB -0.159 29.606 29.762 0.006 0.000 1.373 464 H HN 0.466 nan 8.280 nan 0.000 0.580 465 L N -0.228 121.085 121.223 0.151 0.000 2.465 465 L HA -0.084 4.261 4.340 0.008 0.000 0.224 465 L C 0.017 176.740 176.870 -0.244 0.000 1.145 465 L CA 0.405 55.210 54.840 -0.058 0.000 0.834 465 L CB -0.093 41.867 42.059 -0.164 0.000 0.944 465 L HN 0.098 nan 8.230 nan 0.000 0.451 466 Y N -0.470 119.813 120.300 -0.028 0.000 2.330 466 Y HA 0.379 4.933 4.550 0.007 0.000 0.336 466 Y C 0.603 176.499 175.900 -0.007 0.000 1.036 466 Y CA -1.284 56.799 58.100 -0.029 0.000 1.125 466 Y CB 0.769 39.220 38.460 -0.015 0.000 1.194 466 Y HN -0.112 nan 8.280 nan 0.000 0.469 467 R N 1.650 122.214 120.500 0.106 0.000 2.504 467 R HA 0.290 4.635 4.340 0.008 0.000 0.291 467 R C 1.141 177.509 176.300 0.113 0.000 0.974 467 R CA 1.285 57.432 56.100 0.079 0.000 1.077 467 R CB -0.465 29.878 30.300 0.072 0.000 0.926 467 R HN 0.975 nan 8.270 nan 0.000 0.407 468 G N 3.822 112.664 108.800 0.069 0.000 2.179 468 G HA2 -0.282 3.683 3.960 0.008 0.000 0.260 468 G HA3 -0.282 3.683 3.960 0.008 0.000 0.260 468 G C 0.185 175.191 174.900 0.177 0.000 0.977 468 G CA 0.249 45.428 45.100 0.132 0.000 0.641 468 G HN 0.563 nan 8.290 nan 0.000 0.533 469 I N 0.986 121.611 120.570 0.092 0.000 2.325 469 I HA 0.424 4.599 4.170 0.008 0.000 0.291 469 I C -0.244 175.881 176.117 0.013 0.000 1.019 469 I CA -0.606 60.770 61.300 0.127 0.000 1.302 469 I CB 0.586 38.656 38.000 0.117 0.000 1.401 469 I HN -0.067 nan 8.210 nan 0.000 0.485 470 F N 8.217 128.198 119.950 0.051 0.000 2.308 470 F HA 0.352 4.883 4.527 0.007 0.000 0.370 470 F C -1.958 173.868 175.800 0.043 0.000 1.100 470 F CA -2.756 55.291 58.000 0.078 0.000 1.108 470 F CB 0.726 39.814 39.000 0.148 0.000 1.293 470 F HN 0.254 nan 8.300 nan 0.000 0.478 471 P HA 0.267 nan 4.420 nan 0.000 0.280 471 P C -0.995 176.384 177.300 0.131 0.000 1.244 471 P CA -0.228 62.898 63.100 0.042 0.000 0.784 471 P CB 1.982 33.605 31.700 -0.127 0.000 0.913 472 V N 2.070 122.098 119.914 0.191 0.000 2.588 472 V HA 0.502 4.627 4.120 0.008 0.000 0.304 472 V C -0.657 175.653 176.094 0.361 0.000 1.042 472 V CA -1.223 61.254 62.300 0.295 0.000 0.877 472 V CB 1.696 33.672 31.823 0.254 0.000 0.996 472 V HN 0.319 nan 8.190 nan 0.000 0.425 473 L N 6.085 127.534 121.223 0.376 0.000 2.255 473 L HA 0.593 4.938 4.340 0.008 0.000 0.289 473 L C 0.034 176.936 176.870 0.053 0.000 1.046 473 L CA 0.038 55.007 54.840 0.215 0.000 0.816 473 L CB 0.573 42.751 42.059 0.198 0.000 1.197 473 L HN 1.063 nan 8.230 nan 0.000 0.427 474 C N 6.131 125.349 119.300 -0.136 0.000 2.482 474 C HA 0.317 4.782 4.460 0.008 0.000 0.378 474 C C 1.425 176.222 174.990 -0.321 0.000 1.284 474 C CA -0.551 58.137 59.018 -0.551 0.000 1.826 474 C CB -0.374 27.072 27.740 -0.489 0.000 2.473 474 C HN 0.889 nan 8.230 nan 0.000 0.562 475 K N 2.664 122.861 120.400 -0.338 0.000 2.354 475 K HA 0.119 4.444 4.320 0.008 0.000 0.194 475 K C 0.312 176.808 176.600 -0.173 0.000 1.038 475 K CA 0.110 56.277 56.287 -0.200 0.000 1.052 475 K CB -0.079 32.322 32.500 -0.165 0.000 0.861 475 K HN 0.748 nan 8.250 nan 0.000 0.535 476 D N 3.792 124.060 120.400 -0.221 0.000 2.525 476 D HA -0.017 4.628 4.640 0.008 0.000 0.235 476 D C -2.023 174.216 176.300 -0.102 0.000 1.137 476 D CA -0.395 53.515 54.000 -0.149 0.000 0.868 476 D CB 0.541 41.245 40.800 -0.161 0.000 1.180 476 D HN 0.082 nan 8.370 nan 0.000 0.465 477 P HA -0.003 nan 4.420 nan 0.000 0.272 477 P C -0.172 177.107 177.300 -0.035 0.000 1.230 477 P CA -0.422 62.651 63.100 -0.045 0.000 0.788 477 P CB 0.656 32.336 31.700 -0.033 0.000 0.949 478 V N 3.004 122.907 119.914 -0.017 0.000 2.585 478 V HA -0.019 4.105 4.120 0.008 0.000 0.296 478 V C 1.091 177.191 176.094 0.010 0.000 1.035 478 V CA 0.173 62.475 62.300 0.003 0.000 1.084 478 V CB -0.168 31.669 31.823 0.023 0.000 0.953 478 V HN 0.499 nan 8.190 nan 0.000 0.483 479 Q N 3.265 123.074 119.800 0.014 0.000 2.299 479 Q HA 0.219 4.564 4.340 0.008 0.000 0.246 479 Q C 1.133 177.159 176.000 0.043 0.000 0.935 479 Q CA -0.117 55.696 55.803 0.017 0.000 0.887 479 Q CB 1.090 29.830 28.738 0.003 0.000 1.223 479 Q HN 0.735 nan 8.270 nan 0.000 0.439 480 E N 0.988 121.209 120.200 0.036 0.000 2.051 480 E HA -0.082 4.272 4.350 0.008 0.000 0.192 480 E C -0.023 176.620 176.600 0.073 0.000 0.991 480 E CA 0.888 57.315 56.400 0.045 0.000 0.799 480 E CB 0.147 29.865 29.700 0.030 0.000 0.748 480 E HN 0.604 nan 8.360 nan 0.000 0.449 481 A N 0.718 123.579 122.820 0.067 0.000 2.350 481 A HA 0.029 4.354 4.320 0.008 0.000 0.293 481 A C 0.185 177.849 177.584 0.134 0.000 1.231 481 A CA -0.294 51.798 52.037 0.093 0.000 0.883 481 A CB -0.227 18.806 19.000 0.055 0.000 1.133 481 A HN 0.438 nan 8.150 nan 0.000 0.533 482 W N 3.587 124.881 121.300 -0.010 0.000 2.321 482 W HA -0.303 4.362 4.660 0.008 0.000 0.306 482 W C 1.956 178.472 176.519 -0.006 0.000 1.217 482 W CA 2.671 60.008 57.345 -0.013 0.000 1.257 482 W CB -0.121 29.327 29.460 -0.020 0.000 1.145 482 W HN 0.728 nan 8.180 nan 0.000 0.509 483 A N 0.065 122.885 122.820 0.000 0.000 1.908 483 A HA -0.265 4.060 4.320 0.008 0.000 0.218 483 A C 1.864 179.330 177.584 -0.197 0.000 1.181 483 A CA 2.054 53.984 52.037 -0.178 0.000 0.627 483 A CB -0.848 18.135 19.000 -0.029 0.000 0.818 483 A HN 0.514 nan 8.150 nan 0.000 0.445 484 E N -0.907 119.234 120.200 -0.098 0.000 2.152 484 E HA -0.177 4.178 4.350 0.008 0.000 0.192 484 E C 1.615 178.149 176.600 -0.110 0.000 0.983 484 E CA 1.037 57.388 56.400 -0.081 0.000 0.818 484 E CB -0.177 29.504 29.700 -0.032 0.000 0.758 484 E HN 0.696 nan 8.360 nan 0.000 0.467 485 D N 0.231 120.554 120.400 -0.129 0.000 2.178 485 D HA -0.120 4.525 4.640 0.008 0.000 0.202 485 D C 1.863 178.038 176.300 -0.209 0.000 0.974 485 D CA 0.594 54.518 54.000 -0.126 0.000 0.841 485 D CB 0.262 41.029 40.800 -0.056 0.000 0.953 485 D HN -0.078 nan 8.370 nan 0.000 0.478 486 V N 0.611 120.289 119.914 -0.393 0.000 2.307 486 V HA -0.177 3.948 4.120 0.008 0.000 0.245 486 V C 1.825 177.791 176.094 -0.214 0.000 1.045 486 V CA 1.828 63.887 62.300 -0.402 0.000 1.024 486 V CB -0.468 30.939 31.823 -0.693 0.000 0.651 486 V HN 0.208 nan 8.190 nan 0.000 0.449 487 D N -0.033 120.255 120.400 -0.186 0.000 2.149 487 D HA -0.160 4.485 4.640 0.008 0.000 0.198 487 D C 1.954 178.223 176.300 -0.053 0.000 0.990 487 D CA 1.128 55.067 54.000 -0.102 0.000 0.839 487 D CB -0.262 40.487 40.800 -0.085 0.000 0.948 487 D HN 0.334 nan 8.370 nan 0.000 0.460 488 L N 1.073 122.262 121.223 -0.056 0.000 2.046 488 L HA -0.116 4.229 4.340 0.008 0.000 0.208 488 L C 2.133 179.020 176.870 0.029 0.000 1.077 488 L CA 1.660 56.491 54.840 -0.015 0.000 0.747 488 L CB -0.241 41.796 42.059 -0.036 0.000 0.896 488 L HN -0.156 nan 8.230 nan 0.000 0.432 489 R N -1.412 119.091 120.500 0.004 0.000 2.115 489 R HA -0.061 4.284 4.340 0.008 0.000 0.230 489 R C 2.130 178.508 176.300 0.130 0.000 1.111 489 R CA 1.258 57.402 56.100 0.074 0.000 0.976 489 R CB -0.368 29.943 30.300 0.020 0.000 0.870 489 R HN 0.301 nan 8.270 nan 0.000 0.445 490 V N 1.687 121.629 119.914 0.047 0.000 2.358 490 V HA -0.238 3.887 4.120 0.008 0.000 0.246 490 V C 1.758 177.893 176.094 0.068 0.000 1.047 490 V CA 1.644 63.969 62.300 0.041 0.000 1.035 490 V CB -0.462 31.353 31.823 -0.013 0.000 0.658 490 V HN 0.349 nan 8.190 nan 0.000 0.452 491 N N -0.339 118.403 118.700 0.070 0.000 2.244 491 N HA -0.151 4.594 4.740 0.008 0.000 0.183 491 N C 1.689 177.275 175.510 0.127 0.000 1.016 491 N CA 1.332 54.428 53.050 0.077 0.000 0.866 491 N CB -0.380 38.143 38.487 0.059 0.000 0.980 491 N HN 0.523 nan 8.380 nan 0.000 0.430 492 F N 1.979 121.939 119.950 0.016 0.000 2.102 492 F HA -0.113 4.419 4.527 0.008 0.000 0.298 492 F C 2.218 178.046 175.800 0.047 0.000 1.105 492 F CA 1.336 59.350 58.000 0.024 0.000 1.239 492 F CB -0.563 38.448 39.000 0.018 0.000 0.991 492 F HN 0.016 nan 8.300 nan 0.000 0.474 493 A N 0.064 122.869 122.820 -0.025 0.000 1.902 493 A HA -0.212 4.113 4.320 0.008 0.000 0.217 493 A C 2.184 179.783 177.584 0.026 0.000 1.181 493 A CA 1.944 53.939 52.037 -0.070 0.000 0.623 493 A CB -0.905 18.139 19.000 0.074 0.000 0.818 493 A HN 0.460 nan 8.150 nan 0.000 0.443 494 M N 0.428 120.081 119.600 0.089 0.000 2.108 494 M HA -0.132 4.353 4.480 0.008 0.000 0.261 494 M C 1.537 177.926 176.300 0.148 0.000 1.066 494 M CA 1.574 56.984 55.300 0.184 0.000 1.107 494 M CB -0.808 31.836 32.600 0.073 0.000 1.356 494 M HN 0.429 nan 8.290 nan 0.000 0.406 495 N N -0.737 117.957 118.700 -0.010 0.000 2.216 495 N HA -0.067 4.678 4.740 0.008 0.000 0.183 495 N C 1.787 177.172 175.510 -0.208 0.000 1.017 495 N CA 1.265 54.269 53.050 -0.076 0.000 0.861 495 N CB -0.522 37.932 38.487 -0.055 0.000 0.986 495 N HN 0.225 nan 8.380 nan 0.000 0.428 496 V N 0.921 120.627 119.914 -0.347 0.000 2.295 496 V HA -0.161 3.964 4.120 0.008 0.000 0.246 496 V C 2.406 178.192 176.094 -0.512 0.000 1.049 496 V CA 2.091 64.136 62.300 -0.425 0.000 1.024 496 V CB -1.227 30.304 31.823 -0.486 0.000 0.648 496 V HN 0.344 nan 8.190 nan 0.000 0.447 497 G N -0.492 107.999 108.800 -0.515 0.000 2.442 497 G HA2 -0.271 3.694 3.960 0.008 0.000 0.219 497 G HA3 -0.271 3.694 3.960 0.008 0.000 0.219 497 G C 1.681 175.906 174.900 -1.125 0.000 1.141 497 G CA 0.993 45.408 45.100 -1.142 0.000 0.763 497 G HN 0.482 nan 8.290 nan 0.000 0.554 498 K N 0.370 120.436 120.400 -0.556 0.000 2.062 498 K HA 0.139 4.464 4.320 0.008 0.000 0.205 498 K C 2.948 179.372 176.600 -0.295 0.000 1.051 498 K CA 0.886 57.001 56.287 -0.287 0.000 0.941 498 K CB -0.180 32.291 32.500 -0.048 0.000 0.719 498 K HN 0.255 nan 8.250 nan 0.000 0.440 499 A N 1.328 123.971 122.820 -0.295 0.000 2.015 499 A HA -0.095 4.230 4.320 0.008 0.000 0.219 499 A C 1.882 179.264 177.584 -0.337 0.000 1.163 499 A CA 1.093 52.981 52.037 -0.248 0.000 0.646 499 A CB -0.137 18.745 19.000 -0.197 0.000 0.806 499 A HN 0.090 nan 8.150 nan 0.000 0.448 500 R N -1.284 118.877 120.500 -0.566 0.000 2.297 500 R HA 0.091 4.436 4.340 0.008 0.000 0.197 500 R C 1.268 177.158 176.300 -0.682 0.000 0.943 500 R CA 0.756 56.397 56.100 -0.765 0.000 1.038 500 R CB -0.495 28.948 30.300 -1.428 0.000 0.957 500 R HN 0.804 nan 8.270 nan 0.000 0.484 501 G N 0.824 109.319 108.800 -0.509 0.000 2.147 501 G HA2 -0.252 3.712 3.960 0.008 0.000 0.244 501 G HA3 -0.252 3.712 3.960 0.008 0.000 0.244 501 G C 0.474 175.297 174.900 -0.128 0.000 1.005 501 G CA 0.086 45.032 45.100 -0.257 0.000 0.713 501 G HN 0.238 nan 8.290 nan 0.000 0.515 502 F N -0.239 119.437 119.950 -0.456 0.000 2.293 502 F HA 0.386 4.920 4.527 0.010 0.000 0.297 502 F C 1.357 177.000 175.800 -0.261 0.000 1.089 502 F CA 0.487 58.214 58.000 -0.454 0.000 1.377 502 F CB -0.487 38.103 39.000 -0.683 0.000 1.051 502 F HN 0.397 nan 8.300 nan 0.000 0.511 503 F N -2.334 117.660 119.950 0.074 0.000 2.713 503 F HA 0.649 5.181 4.527 0.007 0.000 0.311 503 F C -0.945 174.847 175.800 -0.013 0.000 1.141 503 F CA -2.332 55.679 58.000 0.018 0.000 0.939 503 F CB 0.840 39.844 39.000 0.007 0.000 1.325 503 F HN -0.421 nan 8.300 nan 0.000 0.453 504 K N 0.333 120.910 120.400 0.296 0.000 2.258 504 K HA 0.428 4.753 4.320 0.008 0.000 0.236 504 K C 0.508 177.186 176.600 0.129 0.000 1.008 504 K CA -1.135 55.250 56.287 0.163 0.000 0.869 504 K CB 2.203 34.752 32.500 0.081 0.000 1.171 504 K HN 0.750 nan 8.250 nan 0.000 0.447 505 K N 0.612 121.058 120.400 0.076 0.000 2.173 505 K HA -0.200 4.125 4.320 0.008 0.000 0.207 505 K C 1.443 178.046 176.600 0.004 0.000 1.046 505 K CA 2.130 58.438 56.287 0.035 0.000 0.929 505 K CB -0.371 32.142 32.500 0.022 0.000 0.720 505 K HN 0.808 nan 8.250 nan 0.000 0.453 506 G N 0.412 109.216 108.800 0.008 0.000 2.539 506 G HA2 -0.084 3.881 3.960 0.008 0.000 0.215 506 G HA3 -0.084 3.881 3.960 0.008 0.000 0.215 506 G C -0.118 174.764 174.900 -0.030 0.000 1.141 506 G CA 0.026 45.120 45.100 -0.011 0.000 0.806 506 G HN 0.326 nan 8.290 nan 0.000 0.533 507 D N 0.089 120.473 120.400 -0.026 0.000 2.370 507 D HA 0.224 4.869 4.640 0.008 0.000 0.235 507 D C 0.257 176.481 176.300 -0.127 0.000 1.228 507 D CA 0.129 54.096 54.000 -0.056 0.000 0.884 507 D CB 1.226 42.015 40.800 -0.018 0.000 1.201 507 D HN -0.043 nan 8.370 nan 0.000 0.456 508 V N 0.910 120.749 119.914 -0.125 0.000 2.483 508 V HA 0.504 4.629 4.120 0.008 0.000 0.295 508 V C 0.303 176.277 176.094 -0.200 0.000 1.035 508 V CA -0.620 61.593 62.300 -0.145 0.000 0.896 508 V CB 1.910 33.678 31.823 -0.092 0.000 0.986 508 V HN 0.264 nan 8.190 nan 0.000 0.447 509 V N 4.509 124.285 119.914 -0.229 0.000 3.078 509 V HA 0.554 4.679 4.120 0.008 0.000 0.311 509 V C -0.770 175.229 176.094 -0.157 0.000 1.138 509 V CA -0.721 61.434 62.300 -0.243 0.000 1.007 509 V CB 2.460 34.035 31.823 -0.414 0.000 1.045 509 V HN 0.581 nan 8.190 nan 0.000 0.432 510 I N 2.647 123.143 120.570 -0.124 0.000 2.437 510 I HA 0.577 4.752 4.170 0.008 0.000 0.298 510 I C -0.305 175.771 176.117 -0.068 0.000 0.984 510 I CA -0.541 60.707 61.300 -0.087 0.000 1.214 510 I CB 1.555 39.505 38.000 -0.083 0.000 1.365 510 I HN 0.234 nan 8.210 nan 0.000 0.469 511 V N 6.789 126.674 119.914 -0.049 0.000 2.577 511 V HA 0.462 4.587 4.120 0.008 0.000 0.303 511 V C -0.194 175.893 176.094 -0.013 0.000 1.042 511 V CA -0.589 61.692 62.300 -0.032 0.000 0.872 511 V CB 2.506 34.305 31.823 -0.040 0.000 0.998 511 V HN 0.442 nan 8.190 nan 0.000 0.423 512 L N 5.035 126.259 121.223 0.000 0.000 2.322 512 L HA 0.854 5.198 4.340 0.008 0.000 0.281 512 L C 0.291 177.175 176.870 0.023 0.000 1.014 512 L CA -0.138 54.712 54.840 0.017 0.000 0.815 512 L CB 2.143 44.216 42.059 0.022 0.000 1.247 512 L HN 0.888 nan 8.230 nan 0.000 0.421 513 T N -0.658 113.922 114.554 0.042 0.000 2.778 513 T HA 0.799 5.153 4.350 0.008 0.000 0.293 513 T C -0.216 174.562 174.700 0.129 0.000 1.144 513 T CA -0.614 61.519 62.100 0.053 0.000 1.010 513 T CB 1.965 70.831 68.868 -0.004 0.000 1.325 513 T HN 0.604 nan 8.240 nan 0.000 0.515 514 G N -0.945 107.973 108.800 0.197 0.000 2.788 514 G HA2 0.521 4.486 3.960 0.008 0.000 0.293 514 G HA3 0.521 4.486 3.960 0.008 0.000 0.293 514 G C 0.319 175.457 174.900 0.397 0.000 1.305 514 G CA -0.734 44.532 45.100 0.276 0.000 1.005 514 G HN 0.963 nan 8.290 nan 0.000 0.496 515 W N -0.171 121.300 121.300 0.285 0.000 3.003 515 W HA 0.277 4.942 4.660 0.007 0.000 0.257 515 W C 0.269 176.842 176.519 0.089 0.000 1.308 515 W CA -0.114 57.356 57.345 0.208 0.000 1.529 515 W CB -0.258 29.252 29.460 0.084 0.000 1.115 515 W HN 0.597 nan 8.180 nan 0.000 0.659 516 R N -0.539 119.571 120.500 -0.649 0.000 2.716 516 R HA 0.536 4.881 4.340 0.008 0.000 0.271 516 R C -3.316 172.368 176.300 -1.026 0.000 1.028 516 R CA -1.754 53.641 56.100 -1.175 0.000 0.883 516 R CB 0.504 29.926 30.300 -1.464 0.000 1.250 516 R HN -0.400 nan 8.270 nan 0.000 0.465 517 P HA 0.325 nan 4.420 nan 0.000 0.270 517 P C -0.278 176.910 177.300 -0.187 0.000 1.223 517 P CA 0.984 63.732 63.100 -0.586 0.000 0.785 517 P CB 0.667 31.942 31.700 -0.710 0.000 0.923 518 G N -0.023 108.778 108.800 0.002 0.000 2.663 518 G HA2 -0.069 3.896 3.960 0.008 0.000 0.686 518 G HA3 -0.069 3.896 3.960 0.008 0.000 0.686 518 G C -0.407 174.504 174.900 0.018 0.000 1.246 518 G CA -0.796 44.346 45.100 0.070 0.000 0.795 518 G HN 0.486 nan 8.290 nan 0.000 0.627 519 S N -0.242 115.379 115.700 -0.131 0.000 2.585 519 S HA 0.545 5.020 4.470 0.008 0.000 0.273 519 S C 1.541 175.717 174.600 -0.707 0.000 1.339 519 S CA 1.632 59.664 58.200 -0.281 0.000 1.028 519 S CB 1.002 64.086 63.200 -0.194 0.000 0.906 519 S HN 2.593 nan 8.310 nan 0.000 0.528 520 G N 1.258 109.714 108.800 -0.573 0.000 2.136 520 G HA2 -0.216 3.749 3.960 0.008 0.000 0.242 520 G HA3 -0.216 3.749 3.960 0.008 0.000 0.242 520 G C 0.094 174.545 174.900 -0.749 0.000 0.989 520 G CA 0.024 44.729 45.100 -0.658 0.000 0.682 520 G HN 0.598 nan 8.290 nan 0.000 0.522 521 F N 1.271 121.182 119.950 -0.064 0.000 2.698 521 F HA 0.336 4.868 4.527 0.008 0.000 0.304 521 F C 1.329 177.161 175.800 0.054 0.000 1.108 521 F CA -0.384 57.567 58.000 -0.081 0.000 1.263 521 F CB 0.184 38.788 39.000 -0.661 0.000 1.013 521 F HN -0.003 nan 8.300 nan 0.000 0.532 522 T N 3.332 117.977 114.554 0.151 0.000 2.829 522 T HA 0.047 4.402 4.350 0.008 0.000 0.293 522 T C 1.053 175.881 174.700 0.213 0.000 0.970 522 T CA 0.428 62.622 62.100 0.158 0.000 1.168 522 T CB 0.057 68.971 68.868 0.076 0.000 0.911 522 T HN 0.498 nan 8.240 nan 0.000 0.535 523 N N 0.674 119.518 118.700 0.240 0.000 1.958 523 N HA -0.010 4.735 4.740 0.008 0.000 0.223 523 N C -0.785 174.822 175.510 0.163 0.000 1.395 523 N CA -0.434 52.748 53.050 0.220 0.000 0.737 523 N CB 0.674 39.352 38.487 0.318 0.000 1.155 523 N HN 0.385 nan 8.380 nan 0.000 0.529 524 T N 1.797 116.437 114.554 0.144 0.000 2.812 524 T HA 0.452 4.807 4.350 0.008 0.000 0.282 524 T C -0.818 173.919 174.700 0.061 0.000 0.990 524 T CA -0.459 61.702 62.100 0.102 0.000 0.960 524 T CB 1.899 70.835 68.868 0.114 0.000 0.948 524 T HN 0.102 nan 8.240 nan 0.000 0.438 525 M N 3.775 123.400 119.600 0.041 0.000 2.253 525 M HA 0.515 5.000 4.480 0.008 0.000 0.314 525 M C -1.244 175.058 176.300 0.004 0.000 1.019 525 M CA -0.502 54.809 55.300 0.018 0.000 0.932 525 M CB 1.473 34.082 32.600 0.015 0.000 1.606 525 M HN 0.577 nan 8.290 nan 0.000 0.430 526 R N 2.567 123.060 120.500 -0.010 0.000 2.686 526 R HA 0.686 5.031 4.340 0.008 0.000 0.286 526 R C -1.278 174.999 176.300 -0.038 0.000 0.969 526 R CA -0.846 55.242 56.100 -0.021 0.000 0.898 526 R CB 2.686 32.973 30.300 -0.023 0.000 1.183 526 R HN 0.487 nan 8.270 nan 0.000 0.456 527 V N 3.763 123.653 119.914 -0.040 0.000 2.311 527 V HA 0.321 4.446 4.120 0.008 0.000 0.275 527 V C -0.328 175.729 176.094 -0.062 0.000 1.022 527 V CA -0.556 61.711 62.300 -0.055 0.000 0.830 527 V CB 1.302 33.098 31.823 -0.045 0.000 1.012 527 V HN 0.430 nan 8.190 nan 0.000 0.452 528 V N 7.490 127.354 119.914 -0.084 0.000 2.680 528 V HA 0.563 4.688 4.120 0.008 0.000 0.309 528 V C -2.262 173.760 176.094 -0.119 0.000 1.052 528 V CA -1.892 60.355 62.300 -0.089 0.000 0.908 528 V CB 2.709 34.479 31.823 -0.088 0.000 1.001 528 V HN 0.657 nan 8.190 nan 0.000 0.431 529 P HA 0.288 nan 4.420 nan 0.000 0.282 529 P C -0.606 176.613 177.300 -0.135 0.000 1.249 529 P CA -0.250 62.783 63.100 -0.112 0.000 0.806 529 P CB 1.481 33.138 31.700 -0.072 0.000 0.984 530 V N 4.829 124.640 119.914 -0.171 0.000 2.572 530 V HA 0.092 4.217 4.120 0.008 0.000 0.291 530 V C -1.676 174.377 176.094 -0.068 0.000 1.039 530 V CA -0.916 61.283 62.300 -0.168 0.000 1.055 530 V CB -0.076 31.625 31.823 -0.203 0.000 0.969 530 V HN 0.608 nan 8.190 nan 0.000 0.482 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 531 P CB 0.000 31.693 31.700 -0.011 0.000 0.726