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 3l5d_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.947 174.900 0.079 0.000 0.946 58 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 59 S N -0.264 115.405 115.700 -0.052 0.000 2.649 59 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 59 S C -1.388 173.101 174.600 -0.186 0.000 1.176 59 S CA -0.729 57.482 58.200 0.019 0.000 0.988 59 S CB 1.150 64.323 63.200 -0.045 0.000 1.071 59 S HN 0.222 nan 8.310 nan 0.000 0.478 60 F N 2.309 122.297 119.950 0.064 0.000 2.523 60 F HA 0.367 4.894 4.527 -0.000 0.000 0.322 60 F C 1.174 177.009 175.800 0.058 0.000 1.361 60 F CA -1.164 56.877 58.000 0.068 0.000 1.151 60 F CB 0.702 39.760 39.000 0.097 0.000 1.391 60 F HN 0.483 nan 8.300 nan 0.000 0.566 61 V N 0.674 120.669 119.914 0.136 0.000 2.660 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.257 61 V C 2.381 178.541 176.094 0.111 0.000 1.088 61 V CA 2.155 64.514 62.300 0.098 0.000 1.106 61 V CB -0.404 31.446 31.823 0.046 0.000 0.686 61 V HN 0.597 nan 8.190 nan 0.000 0.481 62 E N -0.055 120.227 120.200 0.136 0.000 2.358 62 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 62 E C 1.767 178.473 176.600 0.177 0.000 1.010 62 E CA 1.073 57.562 56.400 0.147 0.000 0.856 62 E CB -0.245 29.535 29.700 0.134 0.000 0.795 62 E HN 0.610 nan 8.360 nan 0.000 0.504 63 M N 0.609 120.319 119.600 0.183 0.000 2.367 63 M HA 0.159 4.639 4.480 -0.000 0.000 0.256 63 M C 0.290 176.655 176.300 0.108 0.000 1.091 63 M CA -0.135 55.260 55.300 0.159 0.000 1.049 63 M CB 1.234 33.932 32.600 0.162 0.000 1.406 63 M HN -0.219 nan 8.290 nan 0.000 0.498 64 V N 3.041 123.017 119.914 0.105 0.000 2.599 64 V HA -0.084 4.036 4.120 -0.000 0.000 0.300 64 V C 0.186 176.290 176.094 0.016 0.000 1.034 64 V CA 0.697 63.033 62.300 0.060 0.000 1.115 64 V CB 0.135 31.991 31.823 0.056 0.000 0.934 64 V HN 0.555 nan 8.190 nan 0.000 0.485 65 D N 2.749 123.146 120.400 -0.004 0.000 2.981 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.223 65 D C 0.887 177.147 176.300 -0.068 0.000 1.151 65 D CA 1.207 55.186 54.000 -0.034 0.000 0.827 65 D CB -1.203 39.573 40.800 -0.039 0.000 1.101 65 D HN 0.922 nan 8.370 nan 0.000 0.426 66 N N 0.205 118.879 118.700 -0.044 0.000 2.398 66 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 66 N C 0.437 175.915 175.510 -0.054 0.000 1.122 66 N CA 0.214 53.229 53.050 -0.059 0.000 0.866 66 N CB 0.153 38.664 38.487 0.039 0.000 0.970 66 N HN 0.353 nan 8.380 nan 0.000 0.462 67 L N 0.094 121.279 121.223 -0.063 0.000 2.334 67 L HA 0.555 4.894 4.340 -0.000 0.000 0.272 67 L C 0.293 177.069 176.870 -0.157 0.000 1.020 67 L CA -0.877 53.906 54.840 -0.096 0.000 0.812 67 L CB 1.559 43.601 42.059 -0.027 0.000 1.264 67 L HN -0.067 nan 8.230 nan 0.000 0.439 68 R N 0.384 120.646 120.500 -0.396 0.000 2.808 68 R HA 0.836 5.176 4.340 -0.000 0.000 0.272 68 R C -0.514 175.404 176.300 -0.636 0.000 0.995 68 R CA -0.577 55.229 56.100 -0.490 0.000 0.917 68 R CB 2.325 32.318 30.300 -0.512 0.000 1.217 68 R HN 0.860 nan 8.270 nan 0.000 0.471 69 G N 0.960 109.533 108.800 -0.379 0.000 2.298 69 G HA2 0.029 3.989 3.960 -0.000 0.000 0.309 69 G HA3 0.029 3.989 3.960 -0.000 0.000 0.309 69 G C -1.802 172.692 174.900 -0.676 0.000 1.279 69 G CA -0.549 44.305 45.100 -0.410 0.000 1.042 69 G HN 0.697 nan 8.290 nan 0.000 0.480 70 K N -2.290 117.603 120.400 -0.844 0.000 2.579 70 K HA 0.697 5.017 4.320 -0.000 0.000 0.284 70 K C 1.234 177.563 176.600 -0.452 0.000 0.990 70 K CA 0.096 56.009 56.287 -0.624 0.000 0.880 70 K CB 1.266 33.629 32.500 -0.227 0.000 1.488 70 K HN 1.301 nan 8.250 nan 0.000 0.425 71 S N 0.054 115.717 115.700 -0.061 0.000 2.387 71 S HA -0.159 4.310 4.470 -0.000 0.000 0.230 71 S C 1.866 176.493 174.600 0.044 0.000 1.035 71 S CA 1.422 59.687 58.200 0.107 0.000 1.014 71 S CB -0.924 62.366 63.200 0.150 0.000 0.836 71 S HN 0.817 nan 8.310 nan 0.000 0.466 72 G N 0.565 109.370 108.800 0.009 0.000 2.448 72 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.218 72 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.218 72 G C 1.422 176.340 174.900 0.031 0.000 1.135 72 G CA 0.522 45.634 45.100 0.020 0.000 0.784 72 G HN 0.652 nan 8.290 nan 0.000 0.543 73 Q N -0.881 118.934 119.800 0.024 0.000 2.189 73 Q HA 0.392 4.732 4.340 -0.000 0.000 0.223 73 Q C 0.685 176.838 176.000 0.255 0.000 0.828 73 Q CA 0.166 56.034 55.803 0.108 0.000 0.967 73 Q CB 1.690 30.460 28.738 0.053 0.000 1.139 73 Q HN 0.448 nan 8.270 nan 0.000 0.497 74 G N 0.740 109.590 108.800 0.083 0.000 2.663 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 74 G C -1.357 173.499 174.900 -0.073 0.000 1.246 74 G CA -0.991 44.142 45.100 0.055 0.000 0.795 74 G HN 0.116 nan 8.290 nan 0.000 0.627 75 Y N 0.350 120.658 120.300 0.013 0.000 2.342 75 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 75 Y C 0.757 176.629 175.900 -0.047 0.000 1.067 75 Y CA -0.092 57.978 58.100 -0.050 0.000 1.128 75 Y CB 1.584 39.992 38.460 -0.086 0.000 1.200 75 Y HN 0.793 nan 8.280 nan 0.000 0.464 76 Y N 0.243 120.585 120.300 0.070 0.000 2.576 76 Y HA 0.823 5.373 4.550 -0.000 0.000 0.346 76 Y C -1.690 174.229 175.900 0.031 0.000 1.018 76 Y CA -1.729 56.372 58.100 0.002 0.000 1.050 76 Y CB 0.953 39.437 38.460 0.040 0.000 1.280 76 Y HN 0.422 nan 8.280 nan 0.000 0.474 77 V N 1.787 121.803 119.914 0.171 0.000 2.864 77 V HA 0.410 4.530 4.120 -0.000 0.000 0.314 77 V C -0.718 175.478 176.094 0.170 0.000 1.073 77 V CA -0.852 61.511 62.300 0.105 0.000 0.956 77 V CB 1.803 33.631 31.823 0.007 0.000 1.023 77 V HN 0.992 nan 8.190 nan 0.000 0.435 78 E N 5.026 125.329 120.200 0.172 0.000 2.338 78 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 78 E C -0.863 175.777 176.600 0.066 0.000 1.029 78 E CA -0.243 56.250 56.400 0.156 0.000 0.872 78 E CB 0.913 30.735 29.700 0.203 0.000 1.015 78 E HN 0.682 nan 8.360 nan 0.000 0.417 79 M N 1.901 121.522 119.600 0.035 0.000 2.631 79 M HA 0.332 4.812 4.480 -0.000 0.000 0.288 79 M C -0.861 175.442 176.300 0.005 0.000 1.260 79 M CA -0.939 54.349 55.300 -0.020 0.000 0.842 79 M CB 2.552 35.101 32.600 -0.086 0.000 1.743 79 M HN 0.565 nan 8.290 nan 0.000 0.461 80 T N -0.350 114.203 114.554 -0.002 0.000 2.861 80 T HA 0.810 5.160 4.350 -0.000 0.000 0.287 80 T C -0.745 173.966 174.700 0.017 0.000 1.003 80 T CA -0.808 61.298 62.100 0.009 0.000 0.977 80 T CB 1.514 70.388 68.868 0.010 0.000 0.996 80 T HN 0.691 nan 8.240 nan 0.000 0.448 81 V N -0.767 119.145 119.914 -0.002 0.000 2.735 81 V HA 1.003 5.123 4.120 -0.000 0.000 0.310 81 V C 0.476 176.594 176.094 0.040 0.000 1.061 81 V CA 0.132 62.412 62.300 -0.032 0.000 0.913 81 V CB 0.633 32.282 31.823 -0.290 0.000 1.005 81 V HN 2.028 nan 8.190 nan 0.000 0.428 82 G N 3.008 111.871 108.800 0.105 0.000 2.756 82 G HA2 0.120 4.080 3.960 -0.000 0.000 0.678 82 G HA3 0.120 4.080 3.960 -0.000 0.000 0.678 82 G C -0.402 174.569 174.900 0.118 0.000 1.349 82 G CA -0.289 44.917 45.100 0.177 0.000 0.847 82 G HN 1.792 nan 8.290 nan 0.000 0.548 83 S N 2.456 118.226 115.700 0.116 0.000 2.707 83 S HA 0.693 5.163 4.470 -0.000 0.000 0.303 83 S C -2.041 172.600 174.600 0.068 0.000 1.132 83 S CA -0.446 57.802 58.200 0.079 0.000 1.046 83 S CB 2.754 65.998 63.200 0.074 0.000 1.004 83 S HN 0.833 nan 8.310 nan 0.000 0.483 84 P HA 0.275 nan 4.420 nan 0.000 0.272 84 P C -2.905 174.424 177.300 0.048 0.000 1.230 84 P CA -1.591 61.534 63.100 0.041 0.000 0.788 84 P CB -0.579 31.138 31.700 0.028 0.000 0.949 85 P HA 0.027 nan 4.420 nan 0.000 0.258 85 P C -0.476 176.843 177.300 0.032 0.000 1.172 85 P CA 0.951 64.073 63.100 0.036 0.000 0.762 85 P CB 0.002 31.715 31.700 0.023 0.000 0.764 86 Q N 1.954 121.777 119.800 0.039 0.000 2.347 86 Q HA 0.281 4.621 4.340 -0.000 0.000 0.262 86 Q C -0.249 175.757 176.000 0.011 0.000 0.980 86 Q CA -0.453 55.367 55.803 0.028 0.000 0.867 86 Q CB 1.087 29.865 28.738 0.067 0.000 1.242 86 Q HN 0.338 nan 8.270 nan 0.000 0.453 87 T N 3.820 118.377 114.554 0.004 0.000 2.832 87 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 87 T C -0.185 174.513 174.700 -0.005 0.000 0.968 87 T CA -0.091 62.014 62.100 0.008 0.000 1.107 87 T CB 0.283 69.163 68.868 0.020 0.000 0.916 87 T HN 0.338 nan 8.240 nan 0.000 0.517 88 L N 3.220 124.449 121.223 0.009 0.000 2.434 88 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 88 L C -0.212 176.682 176.870 0.039 0.000 0.983 88 L CA -1.040 53.801 54.840 0.002 0.000 0.820 88 L CB 2.286 44.345 42.059 0.001 0.000 1.361 88 L HN 0.565 nan 8.230 nan 0.000 0.410 89 N N 2.624 121.336 118.700 0.020 0.000 2.434 89 N HA 0.536 5.276 4.740 -0.000 0.000 0.272 89 N C -1.169 174.397 175.510 0.093 0.000 1.040 89 N CA -0.537 52.544 53.050 0.051 0.000 0.956 89 N CB 1.342 39.706 38.487 -0.206 0.000 1.108 89 N HN 0.246 nan 8.380 nan 0.000 0.481 90 I N 2.947 123.599 120.570 0.138 0.000 2.418 90 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 90 I C -0.216 175.882 176.117 -0.031 0.000 1.008 90 I CA -0.864 60.477 61.300 0.068 0.000 1.104 90 I CB 1.379 39.412 38.000 0.055 0.000 1.264 90 I HN 0.429 nan 8.210 nan 0.000 0.438 91 L N 7.818 128.855 121.223 -0.311 0.000 2.559 91 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 91 L C -0.088 176.602 176.870 -0.300 0.000 1.205 91 L CA 0.547 55.059 54.840 -0.545 0.000 0.907 91 L CB 0.504 41.828 42.059 -1.226 0.000 1.153 91 L HN 0.332 nan 8.230 nan 0.000 0.490 92 V N 5.389 125.187 119.914 -0.194 0.000 2.405 92 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 92 V C -0.165 175.820 176.094 -0.180 0.000 1.048 92 V CA -0.249 61.940 62.300 -0.185 0.000 0.966 92 V CB 0.750 32.489 31.823 -0.140 0.000 1.015 92 V HN 0.786 nan 8.190 nan 0.000 0.477 93 D N 3.395 123.683 120.400 -0.186 0.000 2.440 93 D HA 0.223 4.863 4.640 -0.000 0.000 0.252 93 D C 1.119 177.368 176.300 -0.085 0.000 1.180 93 D CA -0.205 53.721 54.000 -0.123 0.000 0.894 93 D CB 1.744 42.476 40.800 -0.113 0.000 1.111 93 D HN 0.576 nan 8.370 nan 0.000 0.544 94 T N -0.192 114.326 114.554 -0.059 0.000 3.160 94 T HA 0.126 4.476 4.350 -0.000 0.000 0.257 94 T C 1.505 176.322 174.700 0.195 0.000 1.147 94 T CA 0.346 62.470 62.100 0.040 0.000 1.064 94 T CB 0.175 68.999 68.868 -0.073 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.887 109.762 108.800 0.125 0.000 3.284 95 G HA2 0.444 4.404 3.960 -0.000 0.000 0.236 95 G HA3 0.444 4.404 3.960 -0.000 0.000 0.236 95 G C 0.259 175.245 174.900 0.142 0.000 1.158 95 G CA 0.080 45.287 45.100 0.178 0.000 0.774 95 G HN 0.764 nan 8.290 nan 0.000 0.545 96 S N -2.079 113.660 115.700 0.065 0.000 2.671 96 S HA 0.640 5.110 4.470 -0.000 0.000 0.277 96 S C -0.072 174.539 174.600 0.017 0.000 1.165 96 S CA -0.376 57.849 58.200 0.042 0.000 0.822 96 S CB 1.821 65.083 63.200 0.104 0.000 1.150 96 S HN -0.084 nan 8.310 nan 0.000 0.479 97 S N 0.236 115.961 115.700 0.042 0.000 2.819 97 S HA 0.381 4.851 4.470 -0.000 0.000 0.249 97 S C -0.592 174.084 174.600 0.126 0.000 1.030 97 S CA -0.437 57.795 58.200 0.052 0.000 1.052 97 S CB -0.354 62.856 63.200 0.018 0.000 1.017 97 S HN 0.685 nan 8.310 nan 0.000 0.576 98 N N 1.206 120.014 118.700 0.179 0.000 2.405 98 N HA 0.441 5.181 4.740 -0.000 0.000 0.299 98 N C -1.274 174.377 175.510 0.235 0.000 1.075 98 N CA -0.455 52.740 53.050 0.242 0.000 0.884 98 N CB 1.064 39.773 38.487 0.371 0.000 1.194 98 N HN 0.272 nan 8.380 nan 0.000 0.491 99 F N 1.907 121.886 119.950 0.048 0.000 2.390 99 F HA 0.635 5.162 4.527 -0.000 0.000 0.361 99 F C -0.470 175.279 175.800 -0.086 0.000 1.124 99 F CA -0.721 57.256 58.000 -0.038 0.000 1.149 99 F CB 0.303 39.298 39.000 -0.007 0.000 1.160 99 F HN 0.455 nan 8.300 nan 0.000 0.501 100 A N 6.423 129.057 122.820 -0.311 0.000 2.398 100 A HA 0.699 5.018 4.320 -0.000 0.000 0.301 100 A C -1.429 175.878 177.584 -0.462 0.000 1.041 100 A CA -0.549 51.144 52.037 -0.572 0.000 0.711 100 A CB 1.555 19.869 19.000 -1.144 0.000 1.240 100 A HN 0.903 nan 8.150 nan 0.000 0.420 101 V N 0.091 119.779 119.914 -0.377 0.000 2.789 101 V HA 0.919 5.039 4.120 -0.000 0.000 0.311 101 V C 0.408 176.541 176.094 0.067 0.000 1.073 101 V CA -0.227 61.992 62.300 -0.136 0.000 0.921 101 V CB 1.229 32.892 31.823 -0.267 0.000 1.009 101 V HN 1.660 nan 8.190 nan 0.000 0.426 102 G N 2.107 111.048 108.800 0.235 0.000 2.265 102 G HA2 0.487 4.447 3.960 -0.000 0.000 0.240 102 G HA3 0.487 4.447 3.960 -0.000 0.000 0.240 102 G C 0.572 175.570 174.900 0.164 0.000 1.270 102 G CA 0.207 45.443 45.100 0.227 0.000 0.901 102 G HN 1.999 nan 8.290 nan 0.000 0.507 103 A N 1.378 124.250 122.820 0.087 0.000 2.609 103 A HA 0.788 5.108 4.320 -0.000 0.000 0.286 103 A C 0.720 178.195 177.584 -0.182 0.000 1.138 103 A CA 0.810 52.894 52.037 0.078 0.000 0.960 103 A CB 0.135 19.165 19.000 0.051 0.000 1.208 103 A HN 1.913 nan 8.150 nan 0.000 0.541 104 A N -0.282 122.214 122.820 -0.540 0.000 2.612 104 A HA 0.738 5.057 4.320 -0.000 0.000 0.293 104 A C -3.261 173.703 177.584 -1.034 0.000 1.075 104 A CA -1.385 50.143 52.037 -0.849 0.000 0.680 104 A CB 0.325 19.130 19.000 -0.325 0.000 1.279 104 A HN -0.001 nan 8.150 nan 0.000 0.411 105 P HA 0.185 nan 4.420 nan 0.000 0.263 105 P C -0.904 176.292 177.300 -0.174 0.000 1.175 105 P CA 0.955 63.830 63.100 -0.375 0.000 0.761 105 P CB 0.110 31.709 31.700 -0.167 0.000 0.794 106 H N 4.673 123.622 119.070 -0.201 0.000 3.026 106 H HA 0.147 4.703 4.556 0.000 0.000 0.352 106 H C -2.141 173.099 175.328 -0.146 0.000 1.090 106 H CA -1.778 54.151 56.048 -0.198 0.000 1.268 106 H CB 2.198 31.797 29.762 -0.272 0.000 1.816 106 H HN 0.249 nan 8.280 nan 0.000 0.518 107 P HA -0.103 nan 4.420 nan 0.000 0.223 107 P C 0.887 178.373 177.300 0.310 0.000 1.144 107 P CA 1.109 64.177 63.100 -0.054 0.000 0.783 107 P CB -0.053 31.527 31.700 -0.198 0.000 0.771 108 F N -0.878 119.269 119.950 0.327 0.000 2.765 108 F HA 0.230 4.757 4.527 -0.000 0.000 0.302 108 F C 1.191 176.943 175.800 -0.079 0.000 1.111 108 F CA -0.594 57.465 58.000 0.098 0.000 1.359 108 F CB 0.318 39.353 39.000 0.058 0.000 1.097 108 F HN -0.241 nan 8.300 nan 0.000 0.577 109 L N 1.295 122.574 121.223 0.094 0.000 2.322 109 L HA 0.249 4.589 4.340 -0.000 0.000 0.281 109 L C 0.961 177.864 176.870 0.055 0.000 1.014 109 L CA -0.667 54.129 54.840 -0.073 0.000 0.815 109 L CB 1.196 43.107 42.059 -0.247 0.000 1.247 109 L HN 0.150 nan 8.230 nan 0.000 0.421 110 H N 2.755 121.814 119.070 -0.018 0.000 2.549 110 H HA 0.271 4.827 4.556 -0.000 0.000 0.279 110 H C -0.183 175.140 175.328 -0.010 0.000 1.018 110 H CA -0.504 55.544 56.048 0.000 0.000 1.175 110 H CB 0.494 30.246 29.762 -0.017 0.000 1.485 110 H HN 0.678 nan 8.280 nan 0.000 0.543 111 R N -0.266 120.064 120.500 -0.284 0.000 2.664 111 R HA 0.425 4.765 4.340 -0.000 0.000 0.266 111 R C -2.072 174.165 176.300 -0.105 0.000 1.046 111 R CA -0.986 54.958 56.100 -0.260 0.000 0.885 111 R CB 1.271 31.373 30.300 -0.330 0.000 1.254 111 R HN 0.096 nan 8.270 nan 0.000 0.465 112 Y N -1.163 119.074 120.300 -0.105 0.000 2.670 112 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 112 Y C -1.638 174.283 175.900 0.034 0.000 1.185 112 Y CA -1.759 56.307 58.100 -0.057 0.000 1.053 112 Y CB 0.668 39.085 38.460 -0.071 0.000 1.298 112 Y HN 0.592 nan 8.280 nan 0.000 0.459 113 Y N 2.922 123.294 120.300 0.120 0.000 2.537 113 Y HA 0.310 4.859 4.550 -0.000 0.000 0.339 113 Y C -0.544 175.397 175.900 0.068 0.000 1.066 113 Y CA -0.662 57.453 58.100 0.025 0.000 1.357 113 Y CB 0.674 39.124 38.460 -0.016 0.000 1.175 113 Y HN 0.685 nan 8.280 nan 0.000 0.525 114 Q N 7.368 127.118 119.800 -0.083 0.000 2.466 114 Q HA 0.277 4.617 4.340 -0.000 0.000 0.242 114 Q C 0.957 176.682 176.000 -0.459 0.000 1.046 114 Q CA -0.460 55.208 55.803 -0.225 0.000 0.841 114 Q CB 1.020 29.667 28.738 -0.151 0.000 1.193 114 Q HN 0.801 nan 8.270 nan 0.000 0.508 115 R N 1.149 121.165 120.500 -0.807 0.000 2.105 115 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 115 R C 1.983 177.969 176.300 -0.523 0.000 1.135 115 R CA 1.420 56.931 56.100 -0.983 0.000 0.967 115 R CB 0.095 29.564 30.300 -1.385 0.000 0.861 115 R HN 0.578 nan 8.270 nan 0.000 0.442 116 Q N 0.970 120.573 119.800 -0.327 0.000 2.488 116 Q HA -0.097 4.243 4.340 -0.000 0.000 0.211 116 Q C 1.383 177.333 176.000 -0.084 0.000 0.967 116 Q CA 1.310 57.022 55.803 -0.153 0.000 0.926 116 Q CB -0.049 28.627 28.738 -0.103 0.000 0.992 116 Q HN 0.431 nan 8.270 nan 0.000 0.506 117 L N 0.463 121.628 121.223 -0.096 0.000 2.640 117 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 117 L C 0.688 177.562 176.870 0.006 0.000 1.123 117 L CA -0.211 54.606 54.840 -0.038 0.000 0.900 117 L CB 0.501 42.533 42.059 -0.045 0.000 1.146 117 L HN -0.025 nan 8.230 nan 0.000 0.484 118 S N -0.386 115.327 115.700 0.022 0.000 2.438 118 S HA 0.181 4.651 4.470 -0.000 0.000 0.316 118 S C 1.225 175.904 174.600 0.132 0.000 1.084 118 S CA -0.449 57.815 58.200 0.107 0.000 1.107 118 S CB 1.214 64.535 63.200 0.202 0.000 0.981 118 S HN 0.313 nan 8.310 nan 0.000 0.466 119 S N 3.020 118.783 115.700 0.104 0.000 2.481 119 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 119 S C 1.461 176.126 174.600 0.108 0.000 0.996 119 S CA 1.149 59.405 58.200 0.094 0.000 0.942 119 S CB -0.717 62.522 63.200 0.064 0.000 0.768 119 S HN 0.850 nan 8.310 nan 0.000 0.520 120 T N -2.416 112.218 114.554 0.132 0.000 3.086 120 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 120 T C 0.261 175.056 174.700 0.160 0.000 1.074 120 T CA -0.619 61.554 62.100 0.121 0.000 0.988 120 T CB -0.726 68.206 68.868 0.106 0.000 0.988 120 T HN 0.403 nan 8.240 nan 0.000 0.530 121 Y N 3.353 123.708 120.300 0.091 0.000 2.620 121 Y HA 0.336 4.886 4.550 -0.000 0.000 0.330 121 Y C 0.134 176.077 175.900 0.072 0.000 1.186 121 Y CA -0.947 57.216 58.100 0.104 0.000 1.467 121 Y CB 0.318 38.820 38.460 0.069 0.000 1.262 121 Y HN 0.088 nan 8.280 nan 0.000 0.550 122 R N 4.880 124.965 120.500 -0.691 0.000 2.476 122 R HA 0.169 4.509 4.340 -0.000 0.000 0.305 122 R C -1.544 174.247 176.300 -0.848 0.000 0.965 122 R CA -1.024 54.704 56.100 -0.620 0.000 0.867 122 R CB 1.176 31.337 30.300 -0.232 0.000 1.176 122 R HN 0.629 nan 8.270 nan 0.000 0.447 123 D N 3.509 123.473 120.400 -0.727 0.000 2.317 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 123 D C 0.716 176.946 176.300 -0.116 0.000 1.174 123 D CA -0.193 53.610 54.000 -0.329 0.000 0.866 123 D CB 1.123 41.878 40.800 -0.074 0.000 1.127 123 D HN 0.485 nan 8.370 nan 0.000 0.467 124 L N 3.608 124.813 121.223 -0.031 0.000 2.554 124 L HA 0.152 4.491 4.340 -0.000 0.000 0.226 124 L C 1.042 177.926 176.870 0.024 0.000 1.137 124 L CA -0.053 54.790 54.840 0.004 0.000 0.863 124 L CB -0.245 41.834 42.059 0.033 0.000 0.985 124 L HN 0.510 nan 8.230 nan 0.000 0.451 125 R N 0.416 120.938 120.500 0.037 0.000 3.525 125 R HA -0.198 4.142 4.340 -0.000 0.000 0.276 125 R C 0.012 176.336 176.300 0.041 0.000 1.116 125 R CA 0.697 56.820 56.100 0.039 0.000 0.745 125 R CB -1.696 28.618 30.300 0.023 0.000 1.185 125 R HN 0.296 nan 8.270 nan 0.000 0.454 126 K N -0.112 120.321 120.400 0.055 0.000 2.523 126 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 126 K C -0.106 176.536 176.600 0.068 0.000 0.932 126 K CA -0.140 56.178 56.287 0.053 0.000 0.812 126 K CB 1.931 34.460 32.500 0.049 0.000 1.326 126 K HN 0.126 nan 8.250 nan 0.000 0.433 127 G N 0.977 109.811 108.800 0.056 0.000 2.502 127 G HA2 0.555 4.515 3.960 -0.000 0.000 0.305 127 G HA3 0.555 4.515 3.960 -0.000 0.000 0.305 127 G C -1.313 173.630 174.900 0.071 0.000 1.190 127 G CA -0.553 44.586 45.100 0.065 0.000 0.933 127 G HN 0.396 nan 8.290 nan 0.000 0.503 128 V N 0.328 120.291 119.914 0.082 0.000 2.711 128 V HA 0.604 4.723 4.120 -0.000 0.000 0.304 128 V C -2.090 173.989 176.094 -0.024 0.000 1.097 128 V CA -0.933 61.390 62.300 0.039 0.000 0.906 128 V CB 1.683 33.562 31.823 0.093 0.000 1.015 128 V HN 0.775 nan 8.190 nan 0.000 0.427 129 Y N 6.059 126.205 120.300 -0.256 0.000 2.326 129 Y HA 0.749 5.299 4.550 -0.000 0.000 0.331 129 Y C -0.873 174.740 175.900 -0.478 0.000 0.962 129 Y CA -1.093 56.806 58.100 -0.334 0.000 1.167 129 Y CB 2.059 40.402 38.460 -0.195 0.000 1.148 129 Y HN 0.410 nan 8.280 nan 0.000 0.463 130 V N 9.635 128.919 119.914 -1.051 0.000 2.289 130 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 130 V C -2.441 173.094 176.094 -0.933 0.000 1.026 130 V CA -1.506 60.153 62.300 -1.067 0.000 0.807 130 V CB 1.028 31.965 31.823 -1.477 0.000 1.044 130 V HN 0.654 nan 8.190 nan 0.000 0.443 131 P HA 0.492 nan 4.420 nan 0.000 0.288 131 P C -1.602 175.509 177.300 -0.315 0.000 1.267 131 P CA -0.350 62.322 63.100 -0.713 0.000 0.815 131 P CB 1.385 32.630 31.700 -0.758 0.000 0.989 132 Y N -2.310 117.900 120.300 -0.151 0.000 2.442 132 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 132 Y C -0.165 175.726 175.900 -0.014 0.000 1.100 132 Y CA -1.228 56.835 58.100 -0.061 0.000 1.034 132 Y CB 0.129 38.579 38.460 -0.017 0.000 1.285 132 Y HN 0.138 nan 8.280 nan 0.000 0.440 133 T N 5.214 119.869 114.554 0.168 0.000 2.517 133 T HA -0.108 4.242 4.350 -0.000 0.000 0.229 133 T C 0.309 175.112 174.700 0.172 0.000 1.039 133 T CA 2.053 64.225 62.100 0.119 0.000 1.186 133 T CB -0.390 68.537 68.868 0.099 0.000 1.016 133 T HN 0.917 nan 8.240 nan 0.000 0.475 134 Q N -0.683 119.166 119.800 0.081 0.000 2.400 134 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 134 Q C 0.496 176.529 176.000 0.056 0.000 0.638 134 Q CA 0.855 56.713 55.803 0.093 0.000 1.330 134 Q CB -1.668 27.156 28.738 0.144 0.000 1.274 134 Q HN 1.142 nan 8.270 nan 0.000 0.870 135 G N 0.160 108.867 108.800 -0.155 0.000 2.336 135 G HA2 0.491 4.451 3.960 -0.000 0.000 0.286 135 G HA3 0.491 4.451 3.960 -0.000 0.000 0.286 135 G C -1.784 172.548 174.900 -0.947 0.000 1.269 135 G CA -0.138 44.755 45.100 -0.345 0.000 0.873 135 G HN 0.231 nan 8.290 nan 0.000 0.494 136 K N -1.741 118.196 120.400 -0.773 0.000 2.770 136 K HA 0.569 4.889 4.320 -0.000 0.000 0.289 136 K C -1.738 174.737 176.600 -0.208 0.000 1.051 136 K CA -1.025 54.821 56.287 -0.735 0.000 0.814 136 K CB 1.062 33.331 32.500 -0.385 0.000 1.512 136 K HN 1.453 nan 8.250 nan 0.000 0.368 137 W N 0.686 121.790 121.300 -0.326 0.000 3.129 137 W HA 0.666 5.326 4.660 -0.000 0.000 0.333 137 W C -1.657 174.759 176.519 -0.171 0.000 1.141 137 W CA -0.556 56.546 57.345 -0.405 0.000 1.224 137 W CB 1.616 30.494 29.460 -0.971 0.000 1.393 137 W HN 0.748 nan 8.180 nan 0.000 0.499 138 E N 1.935 122.288 120.200 0.255 0.000 2.248 138 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 138 E C -0.642 176.148 176.600 0.316 0.000 0.877 138 E CA -0.347 56.175 56.400 0.204 0.000 0.759 138 E CB 2.014 31.799 29.700 0.141 0.000 1.182 138 E HN 0.831 nan 8.360 nan 0.000 0.418 139 G N 2.378 111.360 108.800 0.303 0.000 2.721 139 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 139 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 139 G C -1.274 173.745 174.900 0.198 0.000 1.383 139 G CA -0.769 44.502 45.100 0.285 0.000 0.788 139 G HN 0.456 nan 8.290 nan 0.000 0.500 140 E N 0.073 120.377 120.200 0.173 0.000 2.176 140 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 140 E C -0.580 176.127 176.600 0.177 0.000 0.893 140 E CA -0.503 55.985 56.400 0.147 0.000 0.761 140 E CB 2.535 32.304 29.700 0.116 0.000 1.133 140 E HN 0.246 nan 8.360 nan 0.000 0.409 141 L N 2.306 123.628 121.223 0.164 0.000 2.371 141 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 141 L C 0.708 177.680 176.870 0.170 0.000 1.124 141 L CA -0.031 54.909 54.840 0.165 0.000 0.816 141 L CB 0.869 43.009 42.059 0.134 0.000 1.129 141 L HN 0.691 nan 8.230 nan 0.000 0.448 142 G N 0.678 109.590 108.800 0.187 0.000 2.619 142 G HA2 0.628 4.588 3.960 -0.000 0.000 0.305 142 G HA3 0.628 4.588 3.960 -0.000 0.000 0.305 142 G C -1.249 173.737 174.900 0.143 0.000 1.330 142 G CA -0.111 45.078 45.100 0.147 0.000 0.789 142 G HN 0.569 nan 8.290 nan 0.000 0.487 143 T N -2.127 112.478 114.554 0.085 0.000 2.896 143 T HA 0.770 5.120 4.350 -0.000 0.000 0.297 143 T C -1.503 173.295 174.700 0.164 0.000 1.108 143 T CA -0.611 61.562 62.100 0.122 0.000 1.004 143 T CB 2.940 71.847 68.868 0.066 0.000 1.159 143 T HN 0.728 nan 8.240 nan 0.000 0.499 144 D N -0.246 120.265 120.400 0.184 0.000 2.692 144 D HA 0.322 4.961 4.640 -0.000 0.000 0.290 144 D C -1.121 175.273 176.300 0.157 0.000 1.281 144 D CA -0.679 53.442 54.000 0.202 0.000 0.804 144 D CB 1.618 42.607 40.800 0.316 0.000 1.331 144 D HN 0.695 nan 8.370 nan 0.000 0.432 145 L N 1.005 122.309 121.223 0.136 0.000 2.331 145 L HA 0.505 4.844 4.340 -0.000 0.000 0.278 145 L C -0.131 176.809 176.870 0.117 0.000 1.106 145 L CA -0.588 54.318 54.840 0.109 0.000 0.824 145 L CB 1.181 43.290 42.059 0.083 0.000 1.142 145 L HN 0.090 nan 8.230 nan 0.000 0.443 146 V N 2.173 122.166 119.914 0.132 0.000 2.735 146 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 146 V C -0.239 175.918 176.094 0.105 0.000 1.061 146 V CA -0.419 61.962 62.300 0.134 0.000 0.913 146 V CB 2.102 34.052 31.823 0.212 0.000 1.005 146 V HN 0.846 nan 8.190 nan 0.000 0.428 147 S N 3.638 119.368 115.700 0.049 0.000 2.595 147 S HA 0.739 5.209 4.470 -0.000 0.000 0.281 147 S C -0.858 173.736 174.600 -0.011 0.000 1.117 147 S CA -0.583 57.636 58.200 0.033 0.000 0.873 147 S CB 2.018 65.230 63.200 0.019 0.000 1.108 147 S HN 0.550 nan 8.310 nan 0.000 0.477 148 I N 2.444 123.011 120.570 -0.005 0.000 2.437 148 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 148 I C -2.097 173.999 176.117 -0.035 0.000 1.028 148 I CA -2.177 59.109 61.300 -0.024 0.000 1.142 148 I CB 1.922 39.918 38.000 -0.005 0.000 1.266 148 I HN 0.381 nan 8.210 nan 0.000 0.461 149 P HA -0.188 nan 4.420 nan 0.000 0.216 149 P C 0.500 177.566 177.300 -0.391 0.000 1.154 149 P CA 1.566 64.519 63.100 -0.245 0.000 0.865 149 P CB 0.056 31.581 31.700 -0.291 0.000 0.789 150 H N -1.497 117.595 119.070 0.036 0.000 2.476 150 H HA 0.518 5.074 4.556 -0.000 0.000 0.256 150 H C 0.895 176.254 175.328 0.051 0.000 1.321 150 H CA 0.032 56.106 56.048 0.044 0.000 1.056 150 H CB 0.034 29.820 29.762 0.041 0.000 1.643 150 H HN 0.112 nan 8.280 nan 0.000 0.541 151 G N 0.611 109.467 108.800 0.093 0.000 3.058 151 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 151 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 151 G C -2.715 172.240 174.900 0.092 0.000 1.248 151 G CA -1.333 43.826 45.100 0.098 0.000 0.822 151 G HN -0.065 nan 8.290 nan 0.000 0.579 152 P HA 0.110 nan 4.420 nan 0.000 0.266 152 P C -0.436 176.897 177.300 0.055 0.000 1.195 152 P CA 0.112 63.263 63.100 0.085 0.000 0.768 152 P CB 0.496 32.235 31.700 0.066 0.000 0.838 153 N N 3.017 121.747 118.700 0.051 0.000 3.178 153 N HA 0.194 4.934 4.740 -0.000 0.000 0.300 153 N C -0.839 174.686 175.510 0.026 0.000 1.242 153 N CA -0.137 52.931 53.050 0.031 0.000 1.192 153 N CB -0.669 37.835 38.487 0.027 0.000 1.463 153 N HN 0.088 nan 8.380 nan 0.000 0.539 154 V N -1.795 118.133 119.914 0.023 0.000 3.114 154 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 154 V C -0.254 175.851 176.094 0.018 0.000 1.168 154 V CA -0.818 61.492 62.300 0.017 0.000 1.015 154 V CB 1.838 33.663 31.823 0.005 0.000 1.050 154 V HN 0.097 nan 8.190 nan 0.000 0.433 155 T N 1.878 116.440 114.554 0.014 0.000 2.841 155 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 155 T C -0.733 173.973 174.700 0.010 0.000 0.991 155 T CA -0.386 61.729 62.100 0.025 0.000 0.966 155 T CB 1.548 70.432 68.868 0.028 0.000 0.962 155 T HN 0.806 nan 8.240 nan 0.000 0.438 156 V N 2.991 122.917 119.914 0.020 0.000 2.769 156 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 156 V C 0.099 176.211 176.094 0.029 0.000 1.061 156 V CA -1.186 61.103 62.300 -0.019 0.000 0.931 156 V CB 2.138 33.882 31.823 -0.131 0.000 1.010 156 V HN 0.741 nan 8.190 nan 0.000 0.433 157 R N 2.535 123.042 120.500 0.011 0.000 2.221 157 R HA 0.717 5.057 4.340 -0.000 0.000 0.327 157 R C -0.453 175.879 176.300 0.054 0.000 1.033 157 R CA 0.032 56.161 56.100 0.048 0.000 0.887 157 R CB 0.826 31.148 30.300 0.036 0.000 1.057 157 R HN 0.926 nan 8.270 nan 0.000 0.455 158 A N 4.095 126.994 122.820 0.132 0.000 2.479 158 A HA 0.430 4.750 4.320 -0.000 0.000 0.296 158 A C -1.062 176.657 177.584 0.226 0.000 1.121 158 A CA -1.081 51.063 52.037 0.179 0.000 0.743 158 A CB 1.336 20.527 19.000 0.319 0.000 1.323 158 A HN 0.790 nan 8.150 nan 0.000 0.415 159 N N 0.386 119.221 118.700 0.224 0.000 2.513 159 N HA 0.383 5.123 4.740 -0.000 0.000 0.268 159 N C -0.924 174.748 175.510 0.270 0.000 1.180 159 N CA 0.644 53.822 53.050 0.212 0.000 0.948 159 N CB 0.683 39.277 38.487 0.178 0.000 1.083 159 N HN 0.510 nan 8.380 nan 0.000 0.455 160 I N 0.836 121.510 120.570 0.173 0.000 2.534 160 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 160 I C -0.429 175.722 176.117 0.057 0.000 1.077 160 I CA -0.967 60.339 61.300 0.009 0.000 1.051 160 I CB 1.956 39.908 38.000 -0.079 0.000 1.234 160 I HN 0.373 nan 8.210 nan 0.000 0.425 161 A N 5.032 127.837 122.820 -0.025 0.000 2.252 161 A HA 0.780 5.100 4.320 -0.000 0.000 0.309 161 A C 0.173 177.756 177.584 -0.002 0.000 1.285 161 A CA -0.443 51.638 52.037 0.074 0.000 0.900 161 A CB 0.629 19.727 19.000 0.162 0.000 1.157 161 A HN 0.797 nan 8.150 nan 0.000 0.536 162 A N 4.009 126.900 122.820 0.118 0.000 2.343 162 A HA 0.537 4.856 4.320 -0.000 0.000 0.305 162 A C 0.102 177.745 177.584 0.099 0.000 1.308 162 A CA -0.322 51.790 52.037 0.125 0.000 0.949 162 A CB -0.430 18.641 19.000 0.118 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.555 124.162 120.570 0.063 0.000 2.505 163 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 163 I C 1.544 177.736 176.117 0.125 0.000 1.104 163 I CA 0.363 61.728 61.300 0.109 0.000 1.387 163 I CB 0.922 38.962 38.000 0.066 0.000 1.404 163 I HN 0.848 nan 8.210 nan 0.000 0.528 164 T N 1.175 115.803 114.554 0.124 0.000 2.990 164 T HA 0.274 4.624 4.350 -0.000 0.000 0.249 164 T C 0.493 175.246 174.700 0.088 0.000 1.039 164 T CA -0.090 62.053 62.100 0.072 0.000 1.036 164 T CB 0.286 69.181 68.868 0.044 0.000 0.994 164 T HN 0.559 nan 8.240 nan 0.000 0.489 165 E N 1.113 121.389 120.200 0.127 0.000 2.308 165 E HA 0.596 4.946 4.350 -0.000 0.000 0.275 165 E C -1.392 175.299 176.600 0.150 0.000 0.890 165 E CA -0.823 55.650 56.400 0.121 0.000 0.754 165 E CB 2.419 32.161 29.700 0.070 0.000 1.207 165 E HN 0.401 nan 8.360 nan 0.000 0.426 166 S N 1.354 117.155 115.700 0.167 0.000 2.570 166 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 166 S C -1.588 173.108 174.600 0.161 0.000 1.149 166 S CA -0.991 57.299 58.200 0.150 0.000 0.837 166 S CB 2.294 65.581 63.200 0.144 0.000 1.124 166 S HN 0.454 nan 8.310 nan 0.000 0.465 167 D N 0.521 121.004 120.400 0.138 0.000 2.763 167 D HA 0.405 5.045 4.640 -0.000 0.000 0.235 167 D C -0.721 175.695 176.300 0.193 0.000 1.334 167 D CA -0.283 53.794 54.000 0.127 0.000 0.950 167 D CB 0.684 41.509 40.800 0.043 0.000 1.433 167 D HN 0.552 nan 8.370 nan 0.000 0.580 168 K N 2.540 123.088 120.400 0.246 0.000 3.069 168 K HA -0.231 4.088 4.320 -0.000 0.000 0.267 168 K C 0.180 177.029 176.600 0.415 0.000 1.082 168 K CA 0.610 57.075 56.287 0.296 0.000 0.782 168 K CB -2.105 30.549 32.500 0.257 0.000 1.230 168 K HN 0.542 nan 8.250 nan 0.000 0.488 169 F N -0.127 119.939 119.950 0.192 0.000 2.387 169 F HA 0.261 4.788 4.527 -0.000 0.000 0.278 169 F C 0.876 176.675 175.800 -0.001 0.000 1.010 169 F CA 0.008 58.077 58.000 0.116 0.000 1.236 169 F CB 0.154 39.111 39.000 -0.071 0.000 1.137 169 F HN -0.032 nan 8.300 nan 0.000 0.604 170 F N 2.138 122.126 119.950 0.062 0.000 2.518 170 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 170 F C 0.064 175.822 175.800 -0.071 0.000 1.118 170 F CA -0.062 57.779 58.000 -0.266 0.000 1.287 170 F CB 0.237 39.023 39.000 -0.357 0.000 1.132 170 F HN -0.237 nan 8.300 nan 0.000 0.587 171 I N 2.730 123.175 120.570 -0.208 0.000 2.362 171 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 171 I C -0.026 175.811 176.117 -0.468 0.000 0.994 171 I CA -0.613 60.544 61.300 -0.239 0.000 1.158 171 I CB 1.351 39.181 38.000 -0.283 0.000 1.315 171 I HN 0.608 nan 8.210 nan 0.000 0.451 172 N N 5.047 123.216 118.700 -0.884 0.000 2.414 172 N HA 0.035 4.775 4.740 -0.000 0.000 0.268 172 N C 1.033 176.223 175.510 -0.533 0.000 1.286 172 N CA 1.059 53.410 53.050 -1.164 0.000 0.896 172 N CB 0.450 38.008 38.487 -1.549 0.000 1.093 172 N HN 1.008 nan 8.380 nan 0.000 0.480 173 G N 1.838 110.408 108.800 -0.383 0.000 2.175 173 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.244 173 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.244 173 G C 0.896 175.667 174.900 -0.214 0.000 0.982 173 G CA 0.499 45.454 45.100 -0.242 0.000 0.641 173 G HN 0.758 nan 8.290 nan 0.000 0.527 174 S N 0.137 115.641 115.700 -0.327 0.000 2.428 174 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 174 S C 1.393 175.847 174.600 -0.243 0.000 1.014 174 S CA 1.380 59.394 58.200 -0.309 0.000 0.957 174 S CB -0.210 62.551 63.200 -0.731 0.000 0.784 174 S HN 1.732 nan 8.310 nan 0.000 0.499 175 N N 0.312 118.824 118.700 -0.313 0.000 2.948 175 N HA -0.126 4.613 4.740 -0.000 0.000 0.239 175 N C -0.340 174.899 175.510 -0.453 0.000 0.954 175 N CA 1.442 54.330 53.050 -0.270 0.000 0.941 175 N CB -1.935 36.468 38.487 -0.141 0.000 1.101 175 N HN 0.889 nan 8.380 nan 0.000 0.579 176 W N -0.324 120.713 121.300 -0.438 0.000 2.570 176 W HA 0.706 5.366 4.660 0.000 0.000 0.337 176 W C 0.030 176.442 176.519 -0.179 0.000 1.067 176 W CA -0.599 56.512 57.345 -0.390 0.000 1.229 176 W CB 0.656 29.935 29.460 -0.303 0.000 1.355 176 W HN -0.086 nan 8.180 nan 0.000 0.555 177 E N 1.804 122.135 120.200 0.219 0.000 2.562 177 E HA 0.339 4.689 4.350 -0.000 0.000 0.214 177 E C 0.580 177.409 176.600 0.382 0.000 0.979 177 E CA 0.033 56.516 56.400 0.139 0.000 1.002 177 E CB 1.307 30.982 29.700 -0.043 0.000 1.048 177 E HN 0.654 nan 8.360 nan 0.000 0.488 178 G N -0.082 108.999 108.800 0.467 0.000 2.600 178 G HA2 0.615 4.575 3.960 -0.000 0.000 0.293 178 G HA3 0.615 4.575 3.960 -0.000 0.000 0.293 178 G C -1.711 173.248 174.900 0.098 0.000 1.408 178 G CA -0.700 44.574 45.100 0.291 0.000 0.782 178 G HN 0.065 nan 8.290 nan 0.000 0.482 179 I N -0.334 120.237 120.570 0.001 0.000 2.647 179 I HA 0.661 4.830 4.170 -0.000 0.000 0.295 179 I C -1.595 174.540 176.117 0.031 0.000 1.078 179 I CA -1.232 59.996 61.300 -0.120 0.000 1.048 179 I CB 2.124 40.061 38.000 -0.104 0.000 1.239 179 I HN 0.443 nan 8.210 nan 0.000 0.421 180 L N 7.625 128.816 121.223 -0.054 0.000 2.301 180 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 180 L C 0.006 176.825 176.870 -0.085 0.000 1.022 180 L CA -0.086 54.712 54.840 -0.070 0.000 0.854 180 L CB 0.929 42.821 42.059 -0.279 0.000 1.226 180 L HN 0.624 nan 8.230 nan 0.000 0.429 181 G N 5.157 113.964 108.800 0.012 0.000 2.372 181 G HA2 0.351 4.311 3.960 -0.000 0.000 0.286 181 G HA3 0.351 4.311 3.960 -0.000 0.000 0.286 181 G C 0.513 175.401 174.900 -0.020 0.000 1.153 181 G CA -0.372 44.734 45.100 0.010 0.000 0.985 181 G HN 0.742 nan 8.290 nan 0.000 0.429 182 L N 1.961 123.132 121.223 -0.087 0.000 2.592 182 L HA 0.232 4.572 4.340 -0.000 0.000 0.227 182 L C 1.959 178.812 176.870 -0.028 0.000 1.127 182 L CA -0.080 54.677 54.840 -0.138 0.000 0.884 182 L CB -0.119 41.666 42.059 -0.457 0.000 1.065 182 L HN 0.584 nan 8.230 nan 0.000 0.457 183 A N -0.875 121.904 122.820 -0.068 0.000 2.275 183 A HA 0.373 4.693 4.320 -0.000 0.000 0.282 183 A C -0.616 176.749 177.584 -0.364 0.000 1.275 183 A CA -0.189 51.639 52.037 -0.347 0.000 0.842 183 A CB -0.018 18.837 19.000 -0.243 0.000 1.280 183 A HN 0.088 nan 8.150 nan 0.000 0.508 184 Y N -1.574 118.614 120.300 -0.188 0.000 2.300 184 Y HA 0.399 4.949 4.550 -0.000 0.000 0.328 184 Y C 1.657 177.543 175.900 -0.024 0.000 1.270 184 Y CA 0.270 58.330 58.100 -0.068 0.000 1.352 184 Y CB 0.790 39.216 38.460 -0.055 0.000 1.286 184 Y HN 0.658 nan 8.280 nan 0.000 0.536 185 A N 0.761 123.698 122.820 0.195 0.000 2.032 185 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 185 A C 1.988 179.630 177.584 0.095 0.000 1.165 185 A CA 1.898 54.007 52.037 0.120 0.000 0.645 185 A CB -0.766 18.300 19.000 0.110 0.000 0.807 185 A HN 0.956 nan 8.150 nan 0.000 0.453 186 E N 0.147 120.415 120.200 0.114 0.000 2.209 186 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 186 E C 1.455 178.102 176.600 0.079 0.000 0.993 186 E CA 1.468 57.923 56.400 0.093 0.000 0.819 186 E CB -0.228 29.540 29.700 0.114 0.000 0.745 186 E HN 0.854 nan 8.360 nan 0.000 0.477 187 I N -2.861 117.726 120.570 0.028 0.000 3.974 187 I HA 0.423 4.593 4.170 -0.000 0.000 0.334 187 I C 0.435 176.539 176.117 -0.021 0.000 1.437 187 I CA -0.650 60.621 61.300 -0.048 0.000 1.113 187 I CB 0.516 38.333 38.000 -0.305 0.000 1.063 187 I HN -0.111 nan 8.210 nan 0.000 0.400 188 A N 2.003 124.839 122.820 0.026 0.000 2.407 188 A HA 0.589 4.909 4.320 -0.000 0.000 0.248 188 A C 0.087 177.700 177.584 0.049 0.000 1.082 188 A CA -0.272 51.800 52.037 0.057 0.000 0.785 188 A CB 0.402 19.451 19.000 0.081 0.000 1.020 188 A HN 0.354 nan 8.150 nan 0.000 0.489 189 R N 2.148 122.684 120.500 0.059 0.000 2.604 189 R HA 0.375 4.715 4.340 -0.000 0.000 0.287 189 R C -2.128 174.204 176.300 0.054 0.000 0.970 189 R CA -2.305 53.806 56.100 0.019 0.000 0.946 189 R CB 1.063 31.321 30.300 -0.070 0.000 1.127 189 R HN 0.593 nan 8.270 nan 0.000 0.473 190 P HA -0.048 nan 4.420 nan 0.000 0.236 190 P C -0.740 176.573 177.300 0.021 0.000 1.177 190 P CA 0.786 63.894 63.100 0.014 0.000 0.773 190 P CB 0.549 32.263 31.700 0.022 0.000 0.878 191 D N -1.985 118.435 120.400 0.035 0.000 2.692 191 D HA 0.039 4.679 4.640 -0.000 0.000 0.290 191 D C -0.124 176.202 176.300 0.044 0.000 1.281 191 D CA -0.629 53.392 54.000 0.035 0.000 0.804 191 D CB -0.386 40.431 40.800 0.030 0.000 1.331 191 D HN -0.316 nan 8.370 nan 0.000 0.432 192 D N -0.826 119.599 120.400 0.042 0.000 2.392 192 D HA -0.097 4.542 4.640 -0.000 0.000 0.228 192 D C 1.213 177.541 176.300 0.048 0.000 1.003 192 D CA 0.943 54.972 54.000 0.048 0.000 0.917 192 D CB -0.382 40.444 40.800 0.044 0.000 0.890 192 D HN 0.299 nan 8.370 nan 0.000 0.532 193 S N -0.778 114.948 115.700 0.044 0.000 2.562 193 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 193 S C 0.745 175.376 174.600 0.051 0.000 0.975 193 S CA -0.598 57.626 58.200 0.042 0.000 0.918 193 S CB -0.378 62.842 63.200 0.034 0.000 0.772 193 S HN 0.229 nan 8.310 nan 0.000 0.531 194 L N 3.314 124.575 121.223 0.063 0.000 2.312 194 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 194 L C 0.136 177.058 176.870 0.087 0.000 1.091 194 L CA -0.365 54.522 54.840 0.080 0.000 0.846 194 L CB 0.259 42.376 42.059 0.096 0.000 1.219 194 L HN 0.264 nan 8.230 nan 0.000 0.439 195 E N 6.464 126.710 120.200 0.077 0.000 2.493 195 E HA 0.078 4.428 4.350 -0.000 0.000 0.255 195 E C -2.151 174.506 176.600 0.095 0.000 0.999 195 E CA -1.366 55.077 56.400 0.072 0.000 0.934 195 E CB 0.587 30.313 29.700 0.044 0.000 0.940 195 E HN 0.452 nan 8.360 nan 0.000 0.473 196 P HA -0.045 nan 4.420 nan 0.000 0.272 196 P C -0.070 177.301 177.300 0.119 0.000 1.223 196 P CA -0.112 63.067 63.100 0.132 0.000 0.784 196 P CB 0.375 32.142 31.700 0.110 0.000 0.923 197 F N 2.644 122.613 119.950 0.031 0.000 2.087 197 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 197 F C 1.873 177.638 175.800 -0.058 0.000 1.100 197 F CA 1.622 59.591 58.000 -0.052 0.000 1.226 197 F CB -0.685 38.192 39.000 -0.204 0.000 0.983 197 F HN 0.259 nan 8.300 nan 0.000 0.479 198 F N 1.162 121.025 119.950 -0.145 0.000 2.293 198 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 198 F C 1.945 177.618 175.800 -0.211 0.000 1.086 198 F CA 1.746 59.612 58.000 -0.224 0.000 1.375 198 F CB -0.510 38.453 39.000 -0.061 0.000 1.045 198 F HN -0.028 nan 8.300 nan 0.000 0.516 199 D N -0.693 119.702 120.400 -0.008 0.000 2.117 199 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 199 D C 2.430 178.631 176.300 -0.165 0.000 0.982 199 D CA 1.524 55.511 54.000 -0.021 0.000 0.828 199 D CB -0.445 40.384 40.800 0.048 0.000 0.967 199 D HN 0.161 nan 8.370 nan 0.000 0.464 200 S N 0.311 115.862 115.700 -0.249 0.000 2.368 200 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 200 S C 1.784 176.146 174.600 -0.398 0.000 1.029 200 S CA 0.275 58.310 58.200 -0.275 0.000 0.988 200 S CB -0.267 62.779 63.200 -0.257 0.000 0.838 200 S HN 0.163 nan 8.310 nan 0.000 0.462 201 L N 2.098 122.920 121.223 -0.669 0.000 2.012 201 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 201 L C 2.162 178.749 176.870 -0.471 0.000 1.073 201 L CA 1.755 56.183 54.840 -0.686 0.000 0.748 201 L CB -0.777 40.674 42.059 -1.014 0.000 0.891 201 L HN 0.150 nan 8.230 nan 0.000 0.431 202 V N -0.302 119.330 119.914 -0.470 0.000 2.548 202 V HA -0.241 3.878 4.120 -0.000 0.000 0.249 202 V C 2.594 178.573 176.094 -0.191 0.000 1.055 202 V CA 1.907 64.038 62.300 -0.282 0.000 1.065 202 V CB -0.745 30.976 31.823 -0.171 0.000 0.681 202 V HN 0.525 nan 8.190 nan 0.000 0.462 203 K N -0.051 120.243 120.400 -0.177 0.000 2.155 203 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 203 K C 2.026 178.538 176.600 -0.148 0.000 1.052 203 K CA 1.273 57.480 56.287 -0.133 0.000 0.948 203 K CB 0.020 32.462 32.500 -0.098 0.000 0.728 203 K HN 0.515 nan 8.250 nan 0.000 0.448 204 Q N 0.088 119.789 119.800 -0.166 0.000 2.392 204 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 204 Q C 0.328 176.248 176.000 -0.133 0.000 0.917 204 Q CA 0.683 56.404 55.803 -0.137 0.000 0.939 204 Q CB 1.037 29.701 28.738 -0.124 0.000 1.063 204 Q HN 0.367 nan 8.270 nan 0.000 0.516 205 T N -4.137 110.318 114.554 -0.164 0.000 2.669 205 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 205 T C -0.075 174.516 174.700 -0.182 0.000 1.019 205 T CA -0.756 61.283 62.100 -0.101 0.000 1.039 205 T CB 0.819 69.653 68.868 -0.056 0.000 1.374 205 T HN -0.003 nan 8.240 nan 0.000 0.523 206 H N -0.956 118.094 119.070 -0.034 0.000 2.529 206 H HA 0.481 5.037 4.556 -0.000 0.000 0.277 206 H C 0.332 175.660 175.328 -0.000 0.000 1.004 206 H CA -0.232 55.809 56.048 -0.012 0.000 1.167 206 H CB -0.179 29.585 29.762 0.003 0.000 1.445 206 H HN 0.295 nan 8.280 nan 0.000 0.554 207 V N 3.148 123.094 119.914 0.054 0.000 2.557 207 V HA -0.006 4.114 4.120 -0.000 0.000 0.301 207 V C -1.758 174.367 176.094 0.052 0.000 1.026 207 V CA -1.191 61.135 62.300 0.043 0.000 1.137 207 V CB 0.463 32.259 31.823 -0.045 0.000 0.917 207 V HN 0.187 nan 8.190 nan 0.000 0.484 208 P HA -0.012 nan 4.420 nan 0.000 0.265 208 P C 0.013 177.428 177.300 0.191 0.000 1.187 208 P CA 0.069 63.251 63.100 0.135 0.000 0.766 208 P CB 0.252 32.043 31.700 0.152 0.000 0.820 209 N N 3.665 122.483 118.700 0.197 0.000 3.050 209 N HA 0.207 4.947 4.740 -0.000 0.000 0.289 209 N C -1.015 174.680 175.510 0.308 0.000 1.209 209 N CA 0.290 53.535 53.050 0.325 0.000 1.154 209 N CB -1.057 37.572 38.487 0.236 0.000 1.444 209 N HN 0.301 nan 8.380 nan 0.000 0.529 210 L N 1.823 123.263 121.223 0.361 0.000 2.643 210 L HA 0.549 4.889 4.340 -0.000 0.000 0.256 210 L C -1.847 175.124 176.870 0.168 0.000 0.931 210 L CA -0.911 54.000 54.840 0.118 0.000 0.895 210 L CB 0.996 43.082 42.059 0.044 0.000 1.430 210 L HN 0.170 nan 8.230 nan 0.000 0.419 211 F N 1.359 121.233 119.950 -0.127 0.000 2.626 211 F HA 0.904 5.431 4.527 -0.000 0.000 0.311 211 F C -0.951 174.779 175.800 -0.117 0.000 1.088 211 F CA -0.590 57.329 58.000 -0.136 0.000 0.949 211 F CB 1.808 40.657 39.000 -0.253 0.000 1.322 211 F HN 0.442 nan 8.300 nan 0.000 0.461 212 S N 2.052 117.773 115.700 0.036 0.000 2.536 212 S HA 0.849 5.319 4.470 -0.000 0.000 0.287 212 S C -1.540 173.108 174.600 0.080 0.000 1.101 212 S CA -0.800 57.324 58.200 -0.127 0.000 0.950 212 S CB 1.753 64.738 63.200 -0.359 0.000 1.056 212 S HN 0.857 nan 8.310 nan 0.000 0.481 213 L N 2.128 123.371 121.223 0.035 0.000 2.356 213 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 213 L C -0.323 176.652 176.870 0.175 0.000 0.996 213 L CA -0.438 54.476 54.840 0.123 0.000 0.822 213 L CB 2.017 44.148 42.059 0.121 0.000 1.256 213 L HN 0.800 nan 8.230 nan 0.000 0.413 214 Q N 4.741 124.650 119.800 0.183 0.000 2.413 214 Q HA 0.494 4.834 4.340 -0.000 0.000 0.258 214 Q C -1.637 174.317 176.000 -0.077 0.000 1.037 214 Q CA -0.523 55.362 55.803 0.138 0.000 0.764 214 Q CB 1.155 29.946 28.738 0.090 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.355 124.467 121.223 -0.185 0.000 2.275 215 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 215 L C -0.677 175.998 176.870 -0.325 0.000 1.046 215 L CA -0.882 53.639 54.840 -0.533 0.000 0.805 215 L CB 1.336 42.941 42.059 -0.758 0.000 1.193 215 L HN 0.675 nan 8.230 nan 0.000 0.426 216 c N 3.190 121.647 118.600 -0.238 0.000 2.239 216 c HA 0.508 5.078 4.570 -0.000 0.000 0.323 216 c C 1.046 175.172 174.090 0.061 0.000 1.205 216 c CA -0.961 55.339 56.329 -0.049 0.000 1.584 216 c CB 0.101 42.595 42.510 -0.026 0.000 2.201 216 c HN 0.923 nan 8.230 nan 0.000 0.475 217 G N 1.827 110.646 108.800 0.032 0.000 2.432 217 G HA2 0.456 4.416 3.960 -0.000 0.000 0.257 217 G HA3 0.456 4.416 3.960 -0.000 0.000 0.257 217 G C 0.794 175.623 174.900 -0.119 0.000 1.238 217 G CA 0.186 45.299 45.100 0.022 0.000 0.838 217 G HN 0.969 nan 8.290 nan 0.000 0.547 218 A N 1.071 123.734 122.820 -0.261 0.000 2.067 218 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 218 A C 2.178 179.332 177.584 -0.717 0.000 1.156 218 A CA 1.558 53.240 52.037 -0.593 0.000 0.683 218 A CB -0.445 17.982 19.000 -0.956 0.000 0.808 218 A HN 2.292 nan 8.150 nan 0.000 0.455 219 G N -2.222 106.354 108.800 -0.374 0.000 2.176 219 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 219 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 219 G C 0.122 175.085 174.900 0.105 0.000 0.979 219 G CA 0.533 45.578 45.100 -0.091 0.000 0.641 219 G HN 1.520 nan 8.290 nan 0.000 0.530 220 F N -2.497 117.495 119.950 0.071 0.000 2.686 220 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 220 F C -2.997 172.809 175.800 0.010 0.000 1.128 220 F CA -2.957 55.068 58.000 0.041 0.000 0.946 220 F CB 0.295 39.316 39.000 0.035 0.000 1.336 220 F HN -0.070 nan 8.300 nan 0.000 0.457 221 P HA 0.273 nan 4.420 nan 0.000 0.267 221 P C -1.042 176.348 177.300 0.150 0.000 1.205 221 P CA 0.243 63.399 63.100 0.094 0.000 0.765 221 P CB 0.588 32.328 31.700 0.066 0.000 0.828 222 L N 3.631 124.885 121.223 0.052 0.000 2.313 222 L HA 0.385 4.724 4.340 -0.000 0.000 0.283 222 L C 0.812 177.703 176.870 0.036 0.000 1.013 222 L CA -0.988 53.889 54.840 0.062 0.000 0.816 222 L CB 1.291 43.351 42.059 0.002 0.000 1.236 222 L HN 0.402 nan 8.230 nan 0.000 0.419 223 N N 1.406 120.132 118.700 0.043 0.000 2.347 223 N HA -0.013 4.727 4.740 -0.000 0.000 0.253 223 N C 0.611 176.124 175.510 0.005 0.000 1.274 223 N CA -0.486 52.574 53.050 0.017 0.000 0.941 223 N CB 0.423 38.919 38.487 0.015 0.000 1.200 223 N HN 0.633 nan 8.380 nan 0.000 0.514 224 Q N -0.747 119.047 119.800 -0.009 0.000 2.197 224 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 224 Q C 1.082 177.077 176.000 -0.008 0.000 0.984 224 Q CA 2.196 57.988 55.803 -0.018 0.000 0.869 224 Q CB -0.141 28.577 28.738 -0.033 0.000 0.906 224 Q HN 0.828 nan 8.270 nan 0.000 0.426 225 S N -1.274 114.425 115.700 -0.001 0.000 2.470 225 S HA 0.007 4.476 4.470 -0.000 0.000 0.222 225 S C 1.444 176.054 174.600 0.017 0.000 1.024 225 S CA 0.377 58.579 58.200 0.004 0.000 0.931 225 S CB 0.027 63.227 63.200 -0.000 0.000 0.791 225 S HN 0.398 nan 8.310 nan 0.000 0.513 226 E N 0.990 121.204 120.200 0.024 0.000 2.107 226 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 226 E C 2.010 178.629 176.600 0.032 0.000 0.982 226 E CA 1.026 57.449 56.400 0.038 0.000 0.809 226 E CB -0.258 29.479 29.700 0.062 0.000 0.756 226 E HN 0.378 nan 8.360 nan 0.000 0.459 227 V N 1.179 121.106 119.914 0.023 0.000 2.970 227 V HA -0.119 4.000 4.120 -0.000 0.000 0.260 227 V C 1.676 177.794 176.094 0.040 0.000 1.100 227 V CA 1.074 63.383 62.300 0.015 0.000 1.122 227 V CB -0.147 31.678 31.823 0.004 0.000 0.721 227 V HN 0.222 nan 8.190 nan 0.000 0.483 228 L N -0.222 121.029 121.223 0.048 0.000 2.375 228 L HA 0.215 4.554 4.340 -0.000 0.000 0.215 228 L C 2.357 179.260 176.870 0.054 0.000 1.108 228 L CA 1.072 55.956 54.840 0.073 0.000 0.830 228 L CB -0.436 41.656 42.059 0.054 0.000 0.959 228 L HN 0.366 nan 8.230 nan 0.000 0.457 229 A N -1.485 121.356 122.820 0.034 0.000 2.303 229 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 229 A C 1.148 178.742 177.584 0.017 0.000 1.205 229 A CA 0.010 52.062 52.037 0.026 0.000 0.875 229 A CB 0.142 19.156 19.000 0.023 0.000 0.910 229 A HN 0.193 nan 8.150 nan 0.000 0.501 230 S N 0.154 115.863 115.700 0.015 0.000 2.562 230 S HA 0.458 4.927 4.470 -0.000 0.000 0.275 230 S C -0.153 174.440 174.600 -0.012 0.000 1.281 230 S CA -0.370 57.834 58.200 0.008 0.000 1.045 230 S CB 0.822 64.030 63.200 0.012 0.000 0.962 230 S HN 0.206 nan 8.310 nan 0.000 0.503 231 V N 5.048 124.955 119.914 -0.012 0.000 2.455 231 V HA 0.341 4.461 4.120 -0.000 0.000 0.273 231 V C 1.456 177.548 176.094 -0.003 0.000 1.045 231 V CA 0.384 62.670 62.300 -0.023 0.000 0.976 231 V CB 0.860 32.669 31.823 -0.023 0.000 0.993 231 V HN 1.099 nan 8.190 nan 0.000 0.475 232 G N 2.760 111.566 108.800 0.010 0.000 3.088 232 G HA2 0.567 4.526 3.960 -0.000 0.000 0.217 232 G HA3 0.567 4.526 3.960 -0.000 0.000 0.217 232 G C 0.530 175.492 174.900 0.102 0.000 1.159 232 G CA 0.559 45.739 45.100 0.134 0.000 0.760 232 G HN 1.274 nan 8.290 nan 0.000 0.550 233 G N -1.007 107.796 108.800 0.006 0.000 2.339 233 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 233 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 233 G C -1.306 173.577 174.900 -0.029 0.000 1.323 233 G CA -0.146 44.928 45.100 -0.043 0.000 0.927 233 G HN 0.643 nan 8.290 nan 0.000 0.486 234 S N -0.340 115.350 115.700 -0.017 0.000 2.548 234 S HA 0.700 5.170 4.470 -0.000 0.000 0.276 234 S C -0.514 174.117 174.600 0.052 0.000 1.129 234 S CA -0.441 57.772 58.200 0.021 0.000 0.931 234 S CB 1.697 64.920 63.200 0.039 0.000 1.068 234 S HN 0.869 nan 8.310 nan 0.000 0.480 235 M N 4.663 124.292 119.600 0.047 0.000 2.043 235 M HA 0.489 4.968 4.480 -0.000 0.000 0.322 235 M C -1.764 174.580 176.300 0.074 0.000 0.962 235 M CA -0.667 54.668 55.300 0.058 0.000 0.927 235 M CB 0.234 32.833 32.600 -0.002 0.000 1.466 235 M HN 0.449 nan 8.290 nan 0.000 0.412 236 I N 6.777 127.400 120.570 0.088 0.000 2.297 236 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 236 I C -0.135 175.982 176.117 0.000 0.000 1.033 236 I CA -0.381 60.914 61.300 -0.008 0.000 1.253 236 I CB 0.514 38.465 38.000 -0.081 0.000 1.396 236 I HN 0.728 nan 8.210 nan 0.000 0.476 237 I N 5.420 126.008 120.570 0.030 0.000 2.325 237 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 237 I C 1.180 177.350 176.117 0.090 0.000 1.019 237 I CA 0.019 61.413 61.300 0.156 0.000 1.302 237 I CB 1.143 39.252 38.000 0.182 0.000 1.401 237 I HN 0.869 nan 8.210 nan 0.000 0.485 238 G N 4.053 112.959 108.800 0.177 0.000 2.157 238 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.248 238 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.248 238 G C 0.209 175.114 174.900 0.009 0.000 0.979 238 G CA -0.160 45.024 45.100 0.140 0.000 0.650 238 G HN 1.145 nan 8.290 nan 0.000 0.529 239 G N -1.286 107.381 108.800 -0.222 0.000 2.489 239 G HA2 0.629 4.589 3.960 -0.000 0.000 0.305 239 G HA3 0.629 4.589 3.960 -0.000 0.000 0.305 239 G C -1.527 173.223 174.900 -0.250 0.000 1.311 239 G CA -0.470 44.448 45.100 -0.305 0.000 0.813 239 G HN 0.760 nan 8.290 nan 0.000 0.480 240 I N 1.114 121.695 120.570 0.018 0.000 2.447 240 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 240 I C -1.402 175.034 176.117 0.531 0.000 1.023 240 I CA -0.659 60.803 61.300 0.270 0.000 1.083 240 I CB 2.205 40.376 38.000 0.285 0.000 1.245 240 I HN 0.348 nan 8.210 nan 0.000 0.434 241 D N 5.503 126.206 120.400 0.505 0.000 2.329 241 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 241 D C 0.908 177.444 176.300 0.393 0.000 1.088 241 D CA -0.176 54.110 54.000 0.476 0.000 0.835 241 D CB 0.871 41.867 40.800 0.326 0.000 1.078 241 D HN 0.562 nan 8.370 nan 0.000 0.495 242 H N 1.490 120.652 119.070 0.154 0.000 2.545 242 H HA -0.077 4.479 4.556 -0.000 0.000 0.282 242 H C 1.711 176.865 175.328 -0.290 0.000 1.020 242 H CA 0.793 56.790 56.048 -0.085 0.000 1.243 242 H CB 0.536 30.239 29.762 -0.097 0.000 1.377 242 H HN 0.352 nan 8.280 nan 0.000 0.581 243 S N 0.676 116.354 115.700 -0.037 0.000 2.522 243 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 243 S C 1.761 176.268 174.600 -0.156 0.000 0.986 243 S CA 0.153 58.293 58.200 -0.099 0.000 0.929 243 S CB -0.297 62.877 63.200 -0.043 0.000 0.769 243 S HN 0.316 nan 8.310 nan 0.000 0.529 244 L N 0.408 121.493 121.223 -0.231 0.000 2.558 244 L HA 0.304 4.643 4.340 -0.000 0.000 0.225 244 L C 0.382 177.121 176.870 -0.218 0.000 1.128 244 L CA -0.155 54.479 54.840 -0.342 0.000 0.868 244 L CB -0.387 41.224 42.059 -0.746 0.000 1.006 244 L HN 0.575 nan 8.230 nan 0.000 0.454 245 Y N -2.590 117.560 120.300 -0.250 0.000 2.655 245 Y HA 0.690 5.239 4.550 -0.000 0.000 0.336 245 Y C -0.386 175.495 175.900 -0.032 0.000 1.154 245 Y CA -1.617 56.428 58.100 -0.093 0.000 1.055 245 Y CB 0.876 39.343 38.460 0.011 0.000 1.295 245 Y HN -0.111 nan 8.280 nan 0.000 0.465 246 T N -1.019 113.605 114.554 0.117 0.000 2.916 246 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 246 T C 0.351 175.151 174.700 0.166 0.000 1.055 246 T CA -0.263 61.852 62.100 0.025 0.000 1.009 246 T CB 1.106 69.993 68.868 0.031 0.000 1.118 246 T HN 2.325 nan 8.240 nan 0.000 0.497 247 G N 1.480 110.341 108.800 0.101 0.000 2.645 247 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.239 247 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.239 247 G C -0.229 174.800 174.900 0.215 0.000 1.331 247 G CA -0.285 44.902 45.100 0.144 0.000 0.890 247 G HN 1.250 nan 8.290 nan 0.000 0.572 248 S N -0.559 115.246 115.700 0.175 0.000 2.617 248 S HA 0.658 5.128 4.470 -0.000 0.000 0.283 248 S C 0.461 175.047 174.600 -0.022 0.000 1.189 248 S CA -0.579 57.663 58.200 0.071 0.000 1.036 248 S CB 1.400 64.557 63.200 -0.072 0.000 1.014 248 S HN 0.640 nan 8.310 nan 0.000 0.522 249 L N 2.095 123.175 121.223 -0.238 0.000 2.305 249 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 249 L C -1.067 175.422 176.870 -0.636 0.000 1.085 249 L CA -0.206 54.352 54.840 -0.470 0.000 0.813 249 L CB 0.453 42.124 42.059 -0.646 0.000 1.157 249 L HN 0.636 nan 8.230 nan 0.000 0.436 250 W N 2.731 123.613 121.300 -0.698 0.000 2.529 250 W HA 0.456 5.116 4.660 -0.000 0.000 0.321 250 W C -0.712 175.194 176.519 -1.023 0.000 1.047 250 W CA -0.290 56.489 57.345 -0.943 0.000 1.216 250 W CB 0.996 29.535 29.460 -1.535 0.000 1.357 250 W HN 0.201 nan 8.180 nan 0.000 0.489 251 Y N 1.543 121.656 120.300 -0.312 0.000 2.360 251 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 251 Y C 0.597 176.677 175.900 0.300 0.000 1.039 251 Y CA -0.803 57.278 58.100 -0.032 0.000 1.109 251 Y CB 2.032 40.451 38.460 -0.069 0.000 1.201 251 Y HN 0.177 nan 8.280 nan 0.000 0.458 252 T N 4.373 119.256 114.554 0.548 0.000 2.856 252 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 252 T C -2.872 172.003 174.700 0.293 0.000 1.008 252 T CA -2.662 59.724 62.100 0.477 0.000 0.997 252 T CB 1.182 70.292 68.868 0.403 0.000 0.992 252 T HN 0.251 nan 8.240 nan 0.000 0.454 253 P HA 0.257 nan 4.420 nan 0.000 0.271 253 P C -0.591 176.809 177.300 0.168 0.000 1.216 253 P CA -0.103 63.095 63.100 0.163 0.000 0.776 253 P CB 0.315 32.094 31.700 0.132 0.000 0.881 254 I N 3.905 124.574 120.570 0.165 0.000 2.379 254 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 254 I C 1.929 178.140 176.117 0.157 0.000 1.063 254 I CA 0.002 61.424 61.300 0.203 0.000 1.351 254 I CB 0.622 38.773 38.000 0.251 0.000 1.410 254 I HN 0.450 nan 8.210 nan 0.000 0.505 255 R N 5.877 126.482 120.500 0.176 0.000 2.081 255 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 255 R C 0.761 177.125 176.300 0.106 0.000 1.131 255 R CA 1.244 57.429 56.100 0.142 0.000 0.960 255 R CB 0.297 30.700 30.300 0.171 0.000 0.856 255 R HN 0.617 nan 8.270 nan 0.000 0.436 256 R N 0.129 120.725 120.500 0.159 0.000 2.566 256 R HA 0.106 4.446 4.340 -0.000 0.000 0.271 256 R C -1.635 174.754 176.300 0.148 0.000 1.071 256 R CA -0.486 55.659 56.100 0.075 0.000 0.915 256 R CB 1.592 31.868 30.300 -0.041 0.000 1.228 256 R HN 0.081 nan 8.270 nan 0.000 0.449 257 E N 5.267 125.386 120.200 -0.134 0.000 1.861 257 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 257 E C -0.247 176.254 176.600 -0.166 0.000 1.137 257 E CA -0.086 55.966 56.400 -0.579 0.000 0.944 257 E CB 0.320 29.412 29.700 -1.013 0.000 1.092 257 E HN 0.520 nan 8.360 nan 0.000 0.420 258 W N 2.043 123.271 121.300 -0.121 0.000 4.500 258 W HA 0.160 4.820 4.660 -0.000 0.000 0.166 258 W C -0.421 176.069 176.519 -0.049 0.000 3.462 258 W CA -0.243 57.072 57.345 -0.050 0.000 1.183 258 W CB -0.404 29.023 29.460 -0.055 0.000 2.096 258 W HN 0.075 nan 8.180 nan 0.000 0.378 259 Y N 0.661 120.733 120.300 -0.381 0.000 2.344 259 Y HA 0.347 4.896 4.550 -0.000 0.000 0.330 259 Y C -0.127 175.686 175.900 -0.144 0.000 1.330 259 Y CA -0.427 57.455 58.100 -0.364 0.000 1.479 259 Y CB 0.106 38.215 38.460 -0.585 0.000 1.428 259 Y HN -0.162 nan 8.280 nan 0.000 0.544 260 Y N 0.921 121.407 120.300 0.311 0.000 2.636 260 Y HA 0.119 4.668 4.550 -0.000 0.000 0.341 260 Y C 0.331 176.372 175.900 0.234 0.000 1.169 260 Y CA -0.347 57.952 58.100 0.331 0.000 1.498 260 Y CB -0.219 38.461 38.460 0.367 0.000 1.362 260 Y HN 0.403 nan 8.280 nan 0.000 0.494 261 E N 3.128 123.527 120.200 0.332 0.000 2.259 261 E HA 0.480 4.829 4.350 -0.000 0.000 0.281 261 E C -0.801 175.950 176.600 0.252 0.000 1.027 261 E CA -0.603 55.962 56.400 0.275 0.000 0.838 261 E CB 0.873 30.820 29.700 0.410 0.000 1.066 261 E HN 0.434 nan 8.360 nan 0.000 0.401 262 V N 1.580 121.608 119.914 0.191 0.000 3.158 262 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 262 V C -0.494 175.671 176.094 0.119 0.000 1.181 262 V CA -1.013 61.380 62.300 0.154 0.000 1.054 262 V CB 1.668 33.571 31.823 0.133 0.000 1.085 262 V HN 0.623 nan 8.190 nan 0.000 0.446 263 I N 1.750 122.372 120.570 0.086 0.000 2.418 263 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 263 I C -0.704 175.425 176.117 0.020 0.000 1.008 263 I CA -0.427 60.917 61.300 0.075 0.000 1.104 263 I CB 1.807 39.859 38.000 0.087 0.000 1.264 263 I HN 0.496 nan 8.210 nan 0.000 0.438 264 I N 6.685 127.274 120.570 0.033 0.000 2.342 264 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 264 I C 1.115 177.281 176.117 0.081 0.000 1.010 264 I CA -0.249 61.042 61.300 -0.015 0.000 1.308 264 I CB 1.637 39.612 38.000 -0.041 0.000 1.400 264 I HN 0.498 nan 8.210 nan 0.000 0.488 265 V N 2.816 122.750 119.914 0.032 0.000 3.645 265 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 265 V C 0.483 176.619 176.094 0.071 0.000 1.356 265 V CA 0.030 62.375 62.300 0.075 0.000 1.051 265 V CB -0.060 31.773 31.823 0.018 0.000 0.828 265 V HN 0.875 nan 8.190 nan 0.000 0.441 266 R N -0.255 120.225 120.500 -0.035 0.000 2.604 266 R HA 0.671 5.011 4.340 -0.000 0.000 0.261 266 R C -2.496 173.634 176.300 -0.283 0.000 1.080 266 R CA -0.360 55.638 56.100 -0.170 0.000 0.917 266 R CB 2.618 32.595 30.300 -0.539 0.000 1.252 266 R HN 0.055 nan 8.270 nan 0.000 0.456 267 V N 2.948 122.640 119.914 -0.370 0.000 2.638 267 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 267 V C -0.766 175.235 176.094 -0.155 0.000 1.052 267 V CA -0.729 61.364 62.300 -0.346 0.000 0.885 267 V CB 2.002 33.438 31.823 -0.644 0.000 0.999 267 V HN 0.790 nan 8.190 nan 0.000 0.424 268 E N 4.383 124.542 120.200 -0.068 0.000 2.288 268 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 268 E C -1.483 175.106 176.600 -0.018 0.000 0.885 268 E CA -0.882 55.501 56.400 -0.027 0.000 0.767 268 E CB 2.792 32.508 29.700 0.027 0.000 1.220 268 E HN 0.356 nan 8.360 nan 0.000 0.427 269 I N 3.057 123.625 120.570 -0.004 0.000 2.382 269 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 269 I C -0.182 175.959 176.117 0.041 0.000 1.007 269 I CA -0.718 60.595 61.300 0.022 0.000 1.142 269 I CB 0.780 38.786 38.000 0.010 0.000 1.289 269 I HN 0.575 nan 8.210 nan 0.000 0.453 270 N N 5.265 124.006 118.700 0.068 0.000 2.716 270 N HA -0.218 4.521 4.740 -0.000 0.000 0.250 270 N C 1.239 176.772 175.510 0.039 0.000 1.033 270 N CA 1.338 54.427 53.050 0.064 0.000 0.727 270 N CB -0.825 37.704 38.487 0.070 0.000 0.950 270 N HN 1.120 nan 8.380 nan 0.000 0.541 271 G N -1.026 107.792 108.800 0.031 0.000 2.234 271 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 271 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 271 G C -0.061 174.839 174.900 0.000 0.000 0.987 271 G CA 0.684 45.795 45.100 0.019 0.000 0.625 271 G HN 0.686 nan 8.290 nan 0.000 0.532 272 Q N 1.075 120.875 119.800 -0.000 0.000 2.294 272 Q HA 0.427 4.766 4.340 -0.000 0.000 0.257 272 Q C -0.468 175.516 176.000 -0.026 0.000 0.955 272 Q CA -0.610 55.185 55.803 -0.013 0.000 0.936 272 Q CB 0.586 29.319 28.738 -0.008 0.000 1.188 272 Q HN 0.228 nan 8.270 nan 0.000 0.420 273 D N 3.745 124.121 120.400 -0.041 0.000 2.450 273 D HA -0.090 4.550 4.640 -0.000 0.000 0.247 273 D C 0.646 176.935 176.300 -0.019 0.000 1.162 273 D CA 0.010 53.979 54.000 -0.051 0.000 0.879 273 D CB 0.909 41.668 40.800 -0.067 0.000 1.163 273 D HN 0.621 nan 8.370 nan 0.000 0.472 274 L N 4.488 125.713 121.223 0.002 0.000 2.362 274 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 274 L C 1.583 178.489 176.870 0.059 0.000 1.134 274 L CA 1.185 56.047 54.840 0.038 0.000 0.807 274 L CB -0.760 41.339 42.059 0.066 0.000 0.927 274 L HN 0.817 nan 8.230 nan 0.000 0.447 275 K N -0.622 119.814 120.400 0.060 0.000 3.069 275 K HA -0.249 4.070 4.320 -0.000 0.000 0.267 275 K C -0.190 176.408 176.600 -0.003 0.000 1.082 275 K CA 0.652 56.953 56.287 0.022 0.000 0.782 275 K CB -1.102 31.392 32.500 -0.011 0.000 1.230 275 K HN 0.412 nan 8.250 nan 0.000 0.488 276 M N 0.699 120.303 119.600 0.007 0.000 2.359 276 M HA 0.130 4.610 4.480 -0.000 0.000 0.322 276 M C 0.394 176.519 176.300 -0.291 0.000 1.166 276 M CA -0.605 54.604 55.300 -0.151 0.000 1.067 276 M CB 0.613 33.094 32.600 -0.198 0.000 1.523 276 M HN 0.079 nan 8.290 nan 0.000 0.467 277 D N 1.266 121.505 120.400 -0.268 0.000 2.487 277 D HA -0.027 4.612 4.640 -0.000 0.000 0.243 277 D C 1.047 177.087 176.300 -0.434 0.000 1.154 277 D CA -0.139 53.713 54.000 -0.247 0.000 0.876 277 D CB 0.951 41.645 40.800 -0.176 0.000 1.161 277 D HN 0.858 nan 8.370 nan 0.000 0.478 278 c N 3.633 122.027 118.600 -0.344 0.000 2.409 278 c HA -0.028 4.542 4.570 -0.000 0.000 0.288 278 c C 2.190 176.138 174.090 -0.237 0.000 1.395 278 c CA 0.074 56.177 56.329 -0.376 0.000 1.792 278 c CB -0.833 41.664 42.510 -0.022 0.000 1.847 278 c HN 0.705 nan 8.230 nan 0.000 0.534 279 K N 0.872 121.178 120.400 -0.158 0.000 2.211 279 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 279 K C 2.035 178.599 176.600 -0.060 0.000 1.050 279 K CA 1.175 57.445 56.287 -0.028 0.000 0.945 279 K CB -0.137 32.376 32.500 0.021 0.000 0.732 279 K HN 0.470 nan 8.250 nan 0.000 0.451 280 E N 0.028 120.097 120.200 -0.218 0.000 2.153 280 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 280 E C 1.676 178.273 176.600 -0.006 0.000 0.988 280 E CA 1.233 57.536 56.400 -0.162 0.000 0.811 280 E CB -0.268 29.283 29.700 -0.247 0.000 0.746 280 E HN 0.565 nan 8.360 nan 0.000 0.466 281 Y N 0.623 120.942 120.300 0.031 0.000 2.497 281 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 281 Y C 1.360 177.280 175.900 0.034 0.000 1.137 281 Y CA 0.249 58.363 58.100 0.023 0.000 1.285 281 Y CB 0.190 38.650 38.460 -0.001 0.000 0.991 281 Y HN 0.011 nan 8.280 nan 0.000 0.556 282 N N -1.071 117.743 118.700 0.189 0.000 2.291 282 N HA -0.016 4.724 4.740 -0.000 0.000 0.244 282 N C -1.135 174.460 175.510 0.142 0.000 1.216 282 N CA -0.086 53.059 53.050 0.158 0.000 0.879 282 N CB 0.295 38.889 38.487 0.178 0.000 1.167 282 N HN 0.180 nan 8.380 nan 0.000 0.515 283 Y N 3.095 123.344 120.300 -0.085 0.000 2.425 283 Y HA 0.149 4.699 4.550 -0.000 0.000 0.347 283 Y C 0.665 176.445 175.900 -0.201 0.000 0.976 283 Y CA -1.111 56.804 58.100 -0.309 0.000 1.190 283 Y CB 0.504 38.733 38.460 -0.385 0.000 1.136 283 Y HN 0.007 nan 8.280 nan 0.000 0.517 284 D N 3.669 123.695 120.400 -0.623 0.000 2.349 284 D HA 0.103 4.743 4.640 -0.000 0.000 0.214 284 D C -0.587 175.792 176.300 0.132 0.000 1.063 284 D CA 0.072 53.886 54.000 -0.310 0.000 0.847 284 D CB 0.038 40.705 40.800 -0.222 0.000 0.933 284 D HN 0.606 nan 8.370 nan 0.000 0.513 285 K N -2.295 118.126 120.400 0.036 0.000 2.685 285 K HA 0.539 4.859 4.320 -0.000 0.000 0.290 285 K C -1.652 174.955 176.600 0.011 0.000 1.018 285 K CA -0.834 55.514 56.287 0.102 0.000 0.860 285 K CB 0.939 33.501 32.500 0.103 0.000 1.498 285 K HN -0.183 nan 8.250 nan 0.000 0.390 286 S N 1.292 117.019 115.700 0.044 0.000 2.561 286 S HA 0.665 5.135 4.470 -0.000 0.000 0.303 286 S C -0.453 174.155 174.600 0.014 0.000 1.110 286 S CA -0.843 57.367 58.200 0.016 0.000 1.034 286 S CB 0.491 63.720 63.200 0.048 0.000 1.010 286 S HN 0.578 nan 8.310 nan 0.000 0.482 287 I N -0.750 119.804 120.570 -0.025 0.000 3.042 287 I HA 0.792 4.962 4.170 -0.000 0.000 0.310 287 I C -1.288 174.883 176.117 0.089 0.000 1.117 287 I CA -1.326 59.988 61.300 0.024 0.000 1.003 287 I CB 1.858 39.791 38.000 -0.113 0.000 1.228 287 I HN 0.241 nan 8.210 nan 0.000 0.443 288 V N 2.460 122.492 119.914 0.196 0.000 2.347 288 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 288 V C -1.001 175.244 176.094 0.251 0.000 1.021 288 V CA 0.073 62.506 62.300 0.221 0.000 0.847 288 V CB 0.923 32.889 31.823 0.238 0.000 0.990 288 V HN 0.752 nan 8.190 nan 0.000 0.444 289 D N 2.901 123.401 120.400 0.166 0.000 2.421 289 D HA 0.241 4.881 4.640 -0.000 0.000 0.254 289 D C 1.027 177.386 176.300 0.097 0.000 1.238 289 D CA -0.131 53.947 54.000 0.130 0.000 0.919 289 D CB 1.954 42.799 40.800 0.074 0.000 1.152 289 D HN 0.456 nan 8.370 nan 0.000 0.552 290 S N 1.391 117.140 115.700 0.082 0.000 2.515 290 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 290 S C 1.818 176.442 174.600 0.040 0.000 0.987 290 S CA 0.528 58.763 58.200 0.058 0.000 0.936 290 S CB 0.107 63.316 63.200 0.014 0.000 0.766 290 S HN 0.414 nan 8.310 nan 0.000 0.528 291 G N 0.432 109.240 108.800 0.013 0.000 2.880 291 G HA2 0.238 4.197 3.960 -0.000 0.000 0.209 291 G HA3 0.238 4.197 3.960 -0.000 0.000 0.209 291 G C 0.208 175.105 174.900 -0.004 0.000 1.157 291 G CA 0.097 45.183 45.100 -0.023 0.000 0.779 291 G HN 0.483 nan 8.290 nan 0.000 0.539 292 T N 0.097 114.663 114.554 0.020 0.000 2.823 292 T HA 0.388 4.738 4.350 -0.000 0.000 0.279 292 T C 1.273 175.996 174.700 0.040 0.000 0.998 292 T CA -0.371 61.739 62.100 0.016 0.000 0.994 292 T CB 1.992 70.861 68.868 0.002 0.000 0.960 292 T HN -0.042 nan 8.240 nan 0.000 0.448 293 T N 3.064 117.639 114.554 0.036 0.000 2.698 293 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 293 T C 1.088 175.813 174.700 0.042 0.000 1.044 293 T CA 0.878 63.009 62.100 0.051 0.000 1.149 293 T CB -0.089 68.803 68.868 0.041 0.000 0.864 293 T HN 0.432 nan 8.240 nan 0.000 0.419 294 N N 1.330 120.037 118.700 0.013 0.000 2.408 294 N HA 0.332 5.071 4.740 -0.000 0.000 0.260 294 N C -0.682 174.824 175.510 -0.007 0.000 1.242 294 N CA -0.691 52.354 53.050 -0.010 0.000 0.959 294 N CB 0.234 38.692 38.487 -0.048 0.000 1.201 294 N HN 0.088 nan 8.380 nan 0.000 0.511 295 L N 1.198 122.409 121.223 -0.021 0.000 2.315 295 L HA 0.269 4.608 4.340 -0.000 0.000 0.283 295 L C -0.173 176.680 176.870 -0.028 0.000 1.089 295 L CA 0.101 54.932 54.840 -0.014 0.000 0.833 295 L CB -0.229 41.818 42.059 -0.021 0.000 1.170 295 L HN 0.353 nan 8.230 nan 0.000 0.442 296 R N 5.979 126.464 120.500 -0.025 0.000 2.460 296 R HA 0.711 5.051 4.340 -0.000 0.000 0.303 296 R C -1.243 175.053 176.300 -0.006 0.000 0.968 296 R CA -0.774 55.303 56.100 -0.038 0.000 0.889 296 R CB 1.485 31.744 30.300 -0.068 0.000 1.123 296 R HN 0.605 nan 8.270 nan 0.000 0.455 297 L N 3.440 124.684 121.223 0.035 0.000 2.381 297 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 297 L C -2.361 174.561 176.870 0.086 0.000 0.997 297 L CA -2.683 52.213 54.840 0.093 0.000 0.818 297 L CB 2.355 44.532 42.059 0.195 0.000 1.310 297 L HN 0.253 nan 8.230 nan 0.000 0.416 298 P HA -0.064 nan 4.420 nan 0.000 0.264 298 P C 0.349 177.730 177.300 0.134 0.000 1.179 298 P CA 0.211 63.356 63.100 0.075 0.000 0.763 298 P CB 0.632 32.404 31.700 0.119 0.000 0.806 299 K N 4.453 124.916 120.400 0.105 0.000 2.071 299 K HA -0.307 4.013 4.320 -0.000 0.000 0.217 299 K C 1.734 178.445 176.600 0.185 0.000 1.054 299 K CA 2.181 58.551 56.287 0.139 0.000 0.937 299 K CB -0.164 32.393 32.500 0.095 0.000 0.719 299 K HN 0.267 nan 8.250 nan 0.000 0.454 300 K N 0.082 120.564 120.400 0.137 0.000 2.097 300 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 300 K C 1.868 178.534 176.600 0.110 0.000 1.050 300 K CA 1.269 57.615 56.287 0.099 0.000 0.938 300 K CB 0.159 32.687 32.500 0.047 0.000 0.718 300 K HN 0.072 nan 8.250 nan 0.000 0.442 301 V N 1.054 121.057 119.914 0.148 0.000 2.453 301 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 301 V C 1.984 178.170 176.094 0.154 0.000 1.048 301 V CA 1.537 63.939 62.300 0.170 0.000 1.049 301 V CB -0.606 31.359 31.823 0.236 0.000 0.672 301 V HN 0.315 nan 8.190 nan 0.000 0.457 302 F N 1.626 121.610 119.950 0.057 0.000 2.095 302 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 302 F C 2.375 178.206 175.800 0.052 0.000 1.104 302 F CA 2.141 60.173 58.000 0.054 0.000 1.232 302 F CB -0.252 38.781 39.000 0.054 0.000 0.987 302 F HN 0.220 nan 8.300 nan 0.000 0.475 303 E N 0.216 120.448 120.200 0.053 0.000 2.077 303 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 303 E C 2.356 178.876 176.600 -0.134 0.000 0.989 303 E CA 1.124 57.487 56.400 -0.061 0.000 0.800 303 E CB -0.478 29.258 29.700 0.061 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.357 124.138 122.820 -0.064 0.000 1.929 304 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 304 A C 2.356 179.879 177.584 -0.102 0.000 1.176 304 A CA 1.410 53.409 52.037 -0.062 0.000 0.628 304 A CB -0.441 18.557 19.000 -0.003 0.000 0.816 304 A HN 0.276 nan 8.150 nan 0.000 0.444 305 A N -0.522 122.227 122.820 -0.119 0.000 1.898 305 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 305 A C 2.170 179.634 177.584 -0.200 0.000 1.181 305 A CA 1.634 53.594 52.037 -0.128 0.000 0.620 305 A CB -0.793 18.150 19.000 -0.096 0.000 0.819 305 A HN 0.356 nan 8.150 nan 0.000 0.442 306 V N 0.333 120.030 119.914 -0.362 0.000 2.427 306 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 306 V C 2.370 178.205 176.094 -0.432 0.000 1.051 306 V CA 2.225 64.265 62.300 -0.433 0.000 1.048 306 V CB -0.702 30.746 31.823 -0.624 0.000 0.666 306 V HN 0.539 nan 8.190 nan 0.000 0.456 307 K N 0.111 120.321 120.400 -0.317 0.000 2.063 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 307 K C 2.498 178.973 176.600 -0.209 0.000 1.048 307 K CA 1.740 57.873 56.287 -0.257 0.000 0.928 307 K CB -0.386 32.014 32.500 -0.166 0.000 0.713 307 K HN 0.404 nan 8.250 nan 0.000 0.442 308 S N 0.916 116.523 115.700 -0.155 0.000 2.387 308 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 308 S C 1.919 176.474 174.600 -0.075 0.000 1.026 308 S CA 0.705 58.848 58.200 -0.095 0.000 0.972 308 S CB -0.134 63.030 63.200 -0.060 0.000 0.814 308 S HN 0.187 nan 8.310 nan 0.000 0.477 309 I N 1.011 121.528 120.570 -0.089 0.000 2.315 309 I HA -0.135 4.034 4.170 -0.000 0.000 0.248 309 I C 2.457 178.555 176.117 -0.032 0.000 1.117 309 I CA 1.053 62.368 61.300 0.027 0.000 1.404 309 I CB -0.249 37.833 38.000 0.137 0.000 1.071 309 I HN 0.257 nan 8.210 nan 0.000 0.419 310 K N 1.070 121.271 120.400 -0.331 0.000 2.057 310 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 310 K C 2.296 178.829 176.600 -0.111 0.000 1.050 310 K CA 1.443 57.524 56.287 -0.343 0.000 0.935 310 K CB -0.239 31.897 32.500 -0.606 0.000 0.715 310 K HN 0.284 nan 8.250 nan 0.000 0.439 311 A N 1.556 124.308 122.820 -0.113 0.000 1.902 311 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 311 A C 2.359 179.928 177.584 -0.025 0.000 1.181 311 A CA 1.805 53.804 52.037 -0.063 0.000 0.623 311 A CB -0.613 18.350 19.000 -0.063 0.000 0.818 311 A HN 0.327 nan 8.150 nan 0.000 0.443 312 A N 0.003 122.822 122.820 -0.003 0.000 2.014 312 A HA 0.019 4.338 4.320 -0.000 0.000 0.218 312 A C 2.174 179.764 177.584 0.010 0.000 1.163 312 A CA 1.887 53.938 52.037 0.023 0.000 0.652 312 A CB -0.580 18.459 19.000 0.066 0.000 0.808 312 A HN 1.003 nan 8.150 nan 0.000 0.449 313 S N -0.184 115.523 115.700 0.011 0.000 2.572 313 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 313 S C 1.395 175.995 174.600 -0.000 0.000 0.963 313 S CA 0.633 58.796 58.200 -0.062 0.000 0.939 313 S CB -0.470 62.625 63.200 -0.175 0.000 0.804 313 S HN 0.750 nan 8.310 nan 0.000 0.480 314 S N 1.986 117.687 115.700 0.001 0.000 2.488 314 S HA -0.178 4.292 4.470 -0.000 0.000 0.246 314 S C 1.849 176.425 174.600 -0.040 0.000 0.992 314 S CA 1.398 59.592 58.200 -0.009 0.000 0.963 314 S CB -1.551 61.636 63.200 -0.022 0.000 0.754 314 S HN 0.798 nan 8.310 nan 0.000 0.519 315 T N -1.099 113.425 114.554 -0.050 0.000 3.051 315 T HA 0.100 4.450 4.350 -0.000 0.000 0.269 315 T C 0.344 174.988 174.700 -0.093 0.000 1.127 315 T CA 0.439 62.503 62.100 -0.060 0.000 1.107 315 T CB -0.382 68.456 68.868 -0.051 0.000 0.898 315 T HN 0.619 nan 8.240 nan 0.000 0.517 316 E N 0.691 120.808 120.200 -0.138 0.000 2.256 316 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 316 E C -0.982 175.309 176.600 -0.515 0.000 0.877 316 E CA -1.064 55.148 56.400 -0.314 0.000 0.757 316 E CB 1.481 30.983 29.700 -0.331 0.000 1.183 316 E HN -0.001 nan 8.360 nan 0.000 0.418 317 K N 2.466 122.561 120.400 -0.508 0.000 2.183 317 K HA 0.464 4.784 4.320 -0.000 0.000 0.274 317 K C -0.805 175.438 176.600 -0.595 0.000 1.009 317 K CA -0.301 55.766 56.287 -0.367 0.000 0.888 317 K CB 0.632 33.051 32.500 -0.137 0.000 1.078 317 K HN 0.375 nan 8.250 nan 0.000 0.459 318 F N 3.339 123.389 119.950 0.166 0.000 2.532 318 F HA 0.329 4.856 4.527 -0.000 0.000 0.321 318 F C -1.509 174.404 175.800 0.188 0.000 1.089 318 F CA -2.077 55.947 58.000 0.039 0.000 0.926 318 F CB 1.505 40.370 39.000 -0.226 0.000 1.168 318 F HN 0.382 nan 8.300 nan 0.000 0.459 319 P HA 0.006 nan 4.420 nan 0.000 0.269 319 P C -0.089 177.419 177.300 0.347 0.000 1.215 319 P CA -0.074 63.169 63.100 0.239 0.000 0.780 319 P CB 1.166 32.952 31.700 0.143 0.000 0.898 320 D N 2.072 122.657 120.400 0.308 0.000 2.190 320 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 320 D C 2.128 178.602 176.300 0.291 0.000 0.992 320 D CA 1.915 56.118 54.000 0.338 0.000 0.854 320 D CB -0.814 40.120 40.800 0.223 0.000 0.936 320 D HN 0.666 nan 8.370 nan 0.000 0.462 321 G N 0.142 109.071 108.800 0.214 0.000 2.432 321 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 321 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 321 G C 1.417 176.415 174.900 0.164 0.000 1.135 321 G CA 0.270 45.471 45.100 0.169 0.000 0.767 321 G HN 0.246 nan 8.290 nan 0.000 0.550 322 F N 0.506 120.456 119.950 -0.000 0.000 2.075 322 F HA -0.006 4.520 4.527 -0.000 0.000 0.297 322 F C 2.212 177.910 175.800 -0.170 0.000 1.113 322 F CA 1.117 59.015 58.000 -0.170 0.000 1.218 322 F CB -0.411 38.343 39.000 -0.411 0.000 0.984 322 F HN 0.226 nan 8.300 nan 0.000 0.472 323 W N 0.503 121.733 121.300 -0.117 0.000 2.525 323 W HA -0.007 4.653 4.660 -0.000 0.000 0.259 323 W C 1.744 178.330 176.519 0.111 0.000 1.253 323 W CA 0.386 57.584 57.345 -0.246 0.000 1.262 323 W CB -0.483 28.917 29.460 -0.101 0.000 1.122 323 W HN -0.000 nan 8.180 nan 0.000 0.607 324 L N 0.415 121.805 121.223 0.277 0.000 2.591 324 L HA 0.259 4.599 4.340 -0.000 0.000 0.228 324 L C 1.920 178.893 176.870 0.172 0.000 1.133 324 L CA 0.586 55.577 54.840 0.252 0.000 0.880 324 L CB -0.943 41.228 42.059 0.186 0.000 1.033 324 L HN 0.225 nan 8.230 nan 0.000 0.450 325 G N 0.515 109.396 108.800 0.135 0.000 2.168 325 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 325 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 325 G C 0.730 175.666 174.900 0.060 0.000 0.997 325 G CA 0.783 45.931 45.100 0.080 0.000 0.708 325 G HN 0.546 nan 8.290 nan 0.000 0.520 326 E N -0.611 119.632 120.200 0.071 0.000 2.307 326 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 326 E C 1.287 177.932 176.600 0.076 0.000 0.975 326 E CA 0.856 57.298 56.400 0.070 0.000 0.878 326 E CB 0.158 29.904 29.700 0.075 0.000 0.845 326 E HN 0.868 nan 8.360 nan 0.000 0.488 327 Q N 1.146 121.004 119.800 0.097 0.000 2.394 327 Q HA 0.458 4.798 4.340 -0.000 0.000 0.273 327 Q C -0.611 175.483 176.000 0.156 0.000 1.089 327 Q CA -1.212 54.655 55.803 0.106 0.000 0.812 327 Q CB 1.614 30.411 28.738 0.098 0.000 1.353 327 Q HN -0.059 nan 8.270 nan 0.000 0.438 328 L N -0.130 121.157 121.223 0.107 0.000 2.439 328 L HA 0.718 5.058 4.340 -0.000 0.000 0.261 328 L C -0.591 176.296 176.870 0.028 0.000 1.153 328 L CA -0.580 54.324 54.840 0.108 0.000 0.808 328 L CB 0.673 42.760 42.059 0.046 0.000 1.126 328 L HN 0.487 nan 8.230 nan 0.000 0.460 329 V N 0.211 120.092 119.914 -0.056 0.000 2.656 329 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 329 V C -0.452 175.400 176.094 -0.403 0.000 1.051 329 V CA -0.325 61.753 62.300 -0.371 0.000 0.893 329 V CB 1.669 33.019 31.823 -0.789 0.000 0.999 329 V HN 1.066 nan 8.190 nan 0.000 0.426 330 c N 3.956 122.249 118.600 -0.511 0.000 2.507 330 c HA 0.707 5.277 4.570 -0.000 0.000 0.319 330 c C -0.751 173.061 174.090 -0.464 0.000 1.208 330 c CA -0.912 55.216 56.329 -0.335 0.000 1.619 330 c CB 1.505 43.917 42.510 -0.163 0.000 2.230 330 c HN 0.869 nan 8.230 nan 0.000 0.492 331 W N 1.144 122.459 121.300 0.024 0.000 2.864 331 W HA 0.421 5.081 4.660 -0.000 0.000 0.343 331 W C -0.077 176.444 176.519 0.004 0.000 1.109 331 W CA -0.489 56.862 57.345 0.011 0.000 1.192 331 W CB 1.122 30.580 29.460 -0.002 0.000 1.426 331 W HN 0.719 nan 8.180 nan 0.000 0.529 332 Q N 1.655 121.594 119.800 0.231 0.000 2.333 332 Q HA 0.241 4.581 4.340 -0.000 0.000 0.299 332 Q C 0.419 176.496 176.000 0.128 0.000 1.067 332 Q CA 0.180 56.061 55.803 0.130 0.000 0.943 332 Q CB 0.821 29.618 28.738 0.099 0.000 1.233 332 Q HN 0.474 nan 8.270 nan 0.000 0.401 333 A N 3.300 126.171 122.820 0.085 0.000 2.600 333 A HA 0.241 4.561 4.320 -0.000 0.000 0.244 333 A C 1.283 178.910 177.584 0.072 0.000 1.016 333 A CA 0.879 52.959 52.037 0.072 0.000 0.778 333 A CB -0.983 18.040 19.000 0.038 0.000 0.920 333 A HN 1.469 nan 8.150 nan 0.000 0.513 334 G N 1.802 110.655 108.800 0.089 0.000 2.184 334 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 334 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 334 G C 0.877 175.806 174.900 0.048 0.000 0.975 334 G CA 1.420 46.569 45.100 0.083 0.000 0.642 334 G HN 2.214 nan 8.290 nan 0.000 0.536 335 T N -1.535 113.034 114.554 0.024 0.000 3.145 335 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 335 T C 0.901 175.422 174.700 -0.299 0.000 1.039 335 T CA 0.865 62.931 62.100 -0.056 0.000 0.928 335 T CB 0.211 69.090 68.868 0.018 0.000 1.029 335 T HN 0.370 nan 8.240 nan 0.000 0.554 336 T N 6.043 120.333 114.554 -0.440 0.000 2.822 336 T HA 0.129 4.478 4.350 -0.000 0.000 0.288 336 T C -1.987 172.005 174.700 -1.181 0.000 0.991 336 T CA -0.498 60.912 62.100 -1.150 0.000 1.176 336 T CB 0.634 68.643 68.868 -1.430 0.000 0.951 336 T HN 0.277 nan 8.240 nan 0.000 0.526 337 P HA 0.093 nan 4.420 nan 0.000 0.226 337 P C 0.313 177.457 177.300 -0.259 0.000 1.783 337 P CA -0.368 62.406 63.100 -0.544 0.000 0.980 337 P CB -0.314 31.138 31.700 -0.414 0.000 1.967 338 W N 2.300 123.533 121.300 -0.112 0.000 2.305 338 W HA -0.286 4.374 4.660 -0.000 0.000 0.308 338 W C 2.123 178.712 176.519 0.117 0.000 1.226 338 W CA 1.528 58.866 57.345 -0.011 0.000 1.253 338 W CB -1.468 27.965 29.460 -0.046 0.000 1.146 338 W HN 0.305 nan 8.180 nan 0.000 0.507 339 N N 1.531 120.406 118.700 0.290 0.000 2.453 339 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 339 N C 1.426 177.016 175.510 0.132 0.000 1.041 339 N CA 1.819 54.983 53.050 0.190 0.000 0.900 339 N CB -0.995 37.548 38.487 0.092 0.000 0.961 339 N HN 0.424 nan 8.380 nan 0.000 0.443 340 I N -4.037 116.587 120.570 0.090 0.000 3.251 340 I HA 0.231 4.401 4.170 -0.000 0.000 0.277 340 I C -0.430 175.654 176.117 -0.054 0.000 1.268 340 I CA -0.178 61.105 61.300 -0.029 0.000 1.449 340 I CB -0.250 37.667 38.000 -0.139 0.000 1.083 340 I HN -0.162 nan 8.210 nan 0.000 0.464 341 F N 4.125 124.182 119.950 0.178 0.000 2.396 341 F HA 0.500 5.027 4.527 -0.000 0.000 0.343 341 F C -1.914 174.048 175.800 0.270 0.000 1.104 341 F CA -2.554 55.610 58.000 0.274 0.000 1.161 341 F CB 0.483 39.664 39.000 0.302 0.000 1.146 341 F HN -0.113 nan 8.300 nan 0.000 0.522 342 P HA 0.199 nan 4.420 nan 0.000 0.276 342 P C -0.859 176.681 177.300 0.401 0.000 1.244 342 P CA -0.281 63.024 63.100 0.341 0.000 0.801 342 P CB 1.782 33.629 31.700 0.245 0.000 1.006 343 V N 0.139 120.212 119.914 0.265 0.000 2.785 343 V HA 0.493 4.613 4.120 -0.000 0.000 0.300 343 V C 0.142 176.353 176.094 0.195 0.000 1.062 343 V CA -0.621 61.826 62.300 0.245 0.000 1.029 343 V CB 0.469 32.381 31.823 0.148 0.000 1.024 343 V HN 0.312 nan 8.190 nan 0.000 0.477 344 I N 2.951 123.631 120.570 0.183 0.000 2.406 344 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 344 I C -0.035 176.092 176.117 0.017 0.000 0.999 344 I CA -0.156 61.189 61.300 0.074 0.000 1.124 344 I CB 1.966 39.987 38.000 0.036 0.000 1.289 344 I HN 0.703 nan 8.210 nan 0.000 0.441 345 S N 7.178 122.856 115.700 -0.037 0.000 2.449 345 S HA 0.631 5.101 4.470 -0.000 0.000 0.310 345 S C -0.447 174.059 174.600 -0.156 0.000 1.096 345 S CA -0.609 57.517 58.200 -0.123 0.000 1.095 345 S CB 1.272 64.392 63.200 -0.132 0.000 1.007 345 S HN 0.356 nan 8.310 nan 0.000 0.474 346 L N 3.794 124.854 121.223 -0.271 0.000 2.319 346 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 346 L C -1.311 175.317 176.870 -0.404 0.000 1.005 346 L CA -0.801 53.867 54.840 -0.286 0.000 0.828 346 L CB 0.690 42.560 42.059 -0.314 0.000 1.227 346 L HN 0.602 nan 8.230 nan 0.000 0.415 347 Y N 3.969 124.016 120.300 -0.421 0.000 2.336 347 Y HA 0.471 5.021 4.550 -0.000 0.000 0.335 347 Y C 0.133 175.747 175.900 -0.477 0.000 1.046 347 Y CA -0.352 57.472 58.100 -0.461 0.000 1.198 347 Y CB 0.954 39.189 38.460 -0.376 0.000 1.182 347 Y HN 0.365 nan 8.280 nan 0.000 0.502 348 L N 4.289 125.147 121.223 -0.608 0.000 2.334 348 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 348 L C 0.102 176.737 176.870 -0.392 0.000 1.014 348 L CA -1.061 53.430 54.840 -0.581 0.000 0.815 348 L CB 1.710 43.235 42.059 -0.890 0.000 1.268 348 L HN 0.623 nan 8.230 nan 0.000 0.428 349 M N 1.747 121.273 119.600 -0.122 0.000 2.261 349 M HA 0.136 4.616 4.480 -0.000 0.000 0.350 349 M C 0.513 176.905 176.300 0.153 0.000 1.343 349 M CA 0.439 55.756 55.300 0.029 0.000 1.003 349 M CB 0.535 33.176 32.600 0.067 0.000 1.848 349 M HN 0.731 nan 8.290 nan 0.000 0.456 350 G N 3.444 112.392 108.800 0.247 0.000 2.537 350 G HA2 0.245 4.205 3.960 -0.000 0.000 0.297 350 G HA3 0.245 4.205 3.960 -0.000 0.000 0.297 350 G C -0.077 174.996 174.900 0.288 0.000 1.310 350 G CA -0.474 44.878 45.100 0.421 0.000 1.027 350 G HN 0.895 nan 8.290 nan 0.000 0.505 351 E N -1.498 118.863 120.200 0.268 0.000 2.478 351 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 351 E C 0.230 176.904 176.600 0.123 0.000 1.045 351 E CA -0.023 56.475 56.400 0.163 0.000 0.868 351 E CB 0.573 30.339 29.700 0.110 0.000 0.885 351 E HN 0.070 nan 8.360 nan 0.000 0.505 352 V N 1.960 121.962 119.914 0.146 0.000 2.481 352 V HA 0.078 4.198 4.120 -0.000 0.000 0.286 352 V C 0.437 176.596 176.094 0.109 0.000 1.042 352 V CA -0.625 61.742 62.300 0.112 0.000 0.928 352 V CB 1.649 33.543 31.823 0.117 0.000 0.986 352 V HN 0.054 nan 8.190 nan 0.000 0.462 353 T N 5.456 120.057 114.554 0.080 0.000 2.905 353 T HA -0.009 4.341 4.350 -0.000 0.000 0.299 353 T C 0.919 175.664 174.700 0.077 0.000 1.024 353 T CA 0.490 62.632 62.100 0.070 0.000 1.151 353 T CB -0.327 68.571 68.868 0.051 0.000 0.987 353 T HN 0.858 nan 8.240 nan 0.000 0.535 354 N N 1.014 119.759 118.700 0.075 0.000 2.741 354 N HA -0.172 4.567 4.740 -0.000 0.000 0.251 354 N C -0.160 175.410 175.510 0.100 0.000 1.112 354 N CA 0.937 54.032 53.050 0.075 0.000 0.750 354 N CB -0.812 37.710 38.487 0.058 0.000 1.119 354 N HN 0.844 nan 8.380 nan 0.000 0.561 355 Q N 0.442 120.319 119.800 0.128 0.000 2.356 355 Q HA 0.577 4.917 4.340 -0.000 0.000 0.270 355 Q C -0.672 175.455 176.000 0.211 0.000 1.058 355 Q CA -0.516 55.390 55.803 0.172 0.000 0.802 355 Q CB 1.542 30.393 28.738 0.188 0.000 1.303 355 Q HN 0.294 nan 8.270 nan 0.000 0.444 356 S N 2.364 118.209 115.700 0.241 0.000 2.709 356 S HA 0.870 5.340 4.470 -0.000 0.000 0.302 356 S C -0.774 174.006 174.600 0.299 0.000 1.127 356 S CA -0.710 57.625 58.200 0.224 0.000 0.905 356 S CB 1.149 64.445 63.200 0.160 0.000 1.151 356 S HN 0.580 nan 8.310 nan 0.000 0.510 357 F N -1.290 118.677 119.950 0.030 0.000 2.650 357 F HA 0.892 5.419 4.527 -0.000 0.000 0.320 357 F C -0.598 175.003 175.800 -0.331 0.000 1.091 357 F CA -1.354 56.505 58.000 -0.235 0.000 0.962 357 F CB 1.379 39.986 39.000 -0.654 0.000 1.363 357 F HN 0.936 nan 8.300 nan 0.000 0.482 358 R N 1.779 122.046 120.500 -0.389 0.000 2.744 358 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 358 R C -1.535 174.483 176.300 -0.469 0.000 0.977 358 R CA -0.964 54.663 56.100 -0.788 0.000 0.906 358 R CB 2.475 31.911 30.300 -1.441 0.000 1.197 358 R HN 0.985 nan 8.270 nan 0.000 0.463 359 I N -0.781 119.461 120.570 -0.547 0.000 2.474 359 I HA 0.533 4.703 4.170 -0.000 0.000 0.294 359 I C -1.053 174.921 176.117 -0.237 0.000 1.005 359 I CA -0.748 60.278 61.300 -0.457 0.000 1.113 359 I CB 2.522 39.936 38.000 -0.977 0.000 1.289 359 I HN 0.516 nan 8.210 nan 0.000 0.436 360 T N 7.024 121.588 114.554 0.016 0.000 2.807 360 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 360 T C -0.145 174.672 174.700 0.193 0.000 0.993 360 T CA -0.325 61.809 62.100 0.056 0.000 0.970 360 T CB 1.481 70.354 68.868 0.009 0.000 0.950 360 T HN 0.423 nan 8.240 nan 0.000 0.441 361 I N 3.583 124.254 120.570 0.169 0.000 2.412 361 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 361 I C -0.232 175.990 176.117 0.175 0.000 0.987 361 I CA -0.916 60.494 61.300 0.183 0.000 1.180 361 I CB 1.367 39.507 38.000 0.234 0.000 1.340 361 I HN 0.331 nan 8.210 nan 0.000 0.455 362 L N 6.869 128.136 121.223 0.073 0.000 2.358 362 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 362 L C -1.341 175.385 176.870 -0.240 0.000 1.032 362 L CA -1.553 53.288 54.840 0.001 0.000 0.805 362 L CB 1.190 43.206 42.059 -0.072 0.000 1.253 362 L HN 0.387 nan 8.230 nan 0.000 0.452 363 P HA -0.162 nan 4.420 nan 0.000 0.225 363 P C 0.707 177.655 177.300 -0.587 0.000 1.148 363 P CA 1.055 63.526 63.100 -1.050 0.000 0.779 363 P CB 0.353 31.753 31.700 -0.500 0.000 0.780 364 Q N -0.226 119.241 119.800 -0.556 0.000 2.364 364 Q HA -0.149 4.191 4.340 -0.000 0.000 0.209 364 Q C 2.115 177.956 176.000 -0.265 0.000 0.977 364 Q CA 1.533 56.967 55.803 -0.615 0.000 0.885 364 Q CB -0.604 27.688 28.738 -0.744 0.000 0.941 364 Q HN 0.347 nan 8.270 nan 0.000 0.464 365 Q N -1.648 118.027 119.800 -0.208 0.000 2.200 365 Q HA -0.002 4.338 4.340 -0.000 0.000 0.197 365 Q C 1.315 177.324 176.000 0.016 0.000 0.953 365 Q CA 0.964 56.732 55.803 -0.060 0.000 0.851 365 Q CB -0.188 28.550 28.738 0.001 0.000 0.938 365 Q HN 0.695 nan 8.270 nan 0.000 0.488 366 Y N -1.135 119.176 120.300 0.018 0.000 2.529 366 Y HA 0.387 4.937 4.550 -0.000 0.000 0.290 366 Y C -0.192 175.711 175.900 0.004 0.000 1.177 366 Y CA -0.271 57.821 58.100 -0.012 0.000 1.305 366 Y CB -0.170 38.275 38.460 -0.026 0.000 1.047 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 3.011 124.230 121.223 -0.007 0.000 2.294 367 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 367 L C -0.014 177.005 176.870 0.249 0.000 1.015 367 L CA -0.707 54.199 54.840 0.110 0.000 0.831 367 L CB 1.413 43.389 42.059 -0.140 0.000 1.217 367 L HN 0.089 nan 8.230 nan 0.000 0.420 368 R N 4.979 125.642 120.500 0.272 0.000 2.234 368 R HA 0.362 4.702 4.340 -0.000 0.000 0.324 368 R C -2.461 174.011 176.300 0.287 0.000 1.054 368 R CA -1.525 54.717 56.100 0.237 0.000 0.912 368 R CB 1.102 31.482 30.300 0.133 0.000 1.030 368 R HN 0.223 nan 8.270 nan 0.000 0.455 369 P HA -0.067 nan 4.420 nan 0.000 0.267 369 P C -1.254 176.035 177.300 -0.017 0.000 1.209 369 P CA 0.042 63.160 63.100 0.031 0.000 0.763 369 P CB 0.864 32.599 31.700 0.060 0.000 0.816 370 V N 0.527 120.388 119.914 -0.088 0.000 2.841 370 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 370 V C -0.418 175.637 176.094 -0.065 0.000 1.090 370 V CA -1.378 60.897 62.300 -0.042 0.000 0.930 370 V CB 2.140 33.961 31.823 -0.004 0.000 1.014 370 V HN 0.199 nan 8.190 nan 0.000 0.425 371 E N 2.417 122.596 120.200 -0.035 0.000 2.344 371 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 371 E C -0.234 176.346 176.600 -0.033 0.000 1.021 371 E CA 0.257 56.639 56.400 -0.030 0.000 0.887 371 E CB 0.883 30.574 29.700 -0.014 0.000 0.997 371 E HN 0.945 nan 8.360 nan 0.000 0.429 372 D N 2.711 123.088 120.400 -0.038 0.000 2.455 372 D HA -0.069 4.570 4.640 -0.000 0.000 0.241 372 D C 0.690 176.977 176.300 -0.023 0.000 1.138 372 D CA 0.017 53.996 54.000 -0.034 0.000 0.877 372 D CB 0.941 41.719 40.800 -0.037 0.000 1.187 372 D HN 0.293 nan 8.370 nan 0.000 0.451 373 V N 3.223 123.125 119.914 -0.019 0.000 3.099 373 V HA -0.167 3.953 4.120 -0.000 0.000 0.269 373 V C 1.743 177.829 176.094 -0.013 0.000 1.150 373 V CA 2.001 64.293 62.300 -0.013 0.000 1.165 373 V CB -1.019 30.799 31.823 -0.010 0.000 0.756 373 V HN 0.694 nan 8.190 nan 0.000 0.527 374 A N -2.018 120.792 122.820 -0.016 0.000 2.431 374 A HA 0.275 4.595 4.320 -0.000 0.000 0.239 374 A C 1.410 178.986 177.584 -0.014 0.000 1.230 374 A CA 0.864 52.893 52.037 -0.014 0.000 0.928 374 A CB 0.196 19.187 19.000 -0.016 0.000 1.006 374 A HN 0.432 nan 8.150 nan 0.000 0.520 375 T N 0.571 115.117 114.554 -0.015 0.000 7.366 375 T HA -0.246 4.104 4.350 -0.000 0.000 0.298 375 T C 0.908 175.601 174.700 -0.013 0.000 2.046 375 T CA 1.077 63.169 62.100 -0.013 0.000 3.126 375 T CB -2.548 66.314 68.868 -0.011 0.000 2.130 375 T HN 1.420 nan 8.240 nan 0.000 1.215 376 S N 0.833 116.525 115.700 -0.014 0.000 2.687 376 S HA 0.051 4.521 4.470 -0.000 0.000 0.248 376 S C 1.050 175.644 174.600 -0.009 0.000 1.390 376 S CA 0.013 58.207 58.200 -0.011 0.000 0.963 376 S CB 0.398 63.591 63.200 -0.012 0.000 0.957 376 S HN 0.577 nan 8.310 nan 0.000 0.584 377 Q N 0.149 119.946 119.800 -0.005 0.000 2.365 377 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 377 Q C -0.599 175.407 176.000 0.010 0.000 0.929 377 Q CA -0.047 55.756 55.803 -0.001 0.000 0.948 377 Q CB -0.120 28.617 28.738 -0.001 0.000 1.043 377 Q HN 0.590 nan 8.270 nan 0.000 0.505 378 D N 1.500 121.906 120.400 0.009 0.000 2.382 378 D HA 0.044 4.684 4.640 -0.000 0.000 0.240 378 D C -0.424 175.888 176.300 0.021 0.000 1.146 378 D CA 0.325 54.342 54.000 0.028 0.000 0.897 378 D CB 0.643 41.451 40.800 0.013 0.000 1.197 378 D HN -0.064 nan 8.370 nan 0.000 0.432 379 D N 0.672 121.115 120.400 0.071 0.000 2.317 379 D HA 0.250 4.890 4.640 -0.000 0.000 0.234 379 D C -0.396 175.870 176.300 -0.057 0.000 1.112 379 D CA -0.173 53.838 54.000 0.019 0.000 0.840 379 D CB 0.640 41.547 40.800 0.177 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.486 380 c N 2.620 121.010 118.600 -0.351 0.000 2.614 380 c HA 0.701 5.271 4.570 -0.000 0.000 0.320 380 c C -0.694 173.012 174.090 -0.640 0.000 1.200 380 c CA -0.745 55.404 56.329 -0.301 0.000 1.700 380 c CB 0.349 42.772 42.510 -0.146 0.000 2.275 380 c HN 0.555 nan 8.230 nan 0.000 0.492 381 Y N -0.282 120.079 120.300 0.103 0.000 2.609 381 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 381 Y C -0.152 175.852 175.900 0.174 0.000 1.129 381 Y CA -0.980 57.209 58.100 0.147 0.000 1.040 381 Y CB 1.260 39.837 38.460 0.194 0.000 1.310 381 Y HN 0.456 nan 8.280 nan 0.000 0.460 382 K N 1.127 121.721 120.400 0.324 0.000 2.203 382 K HA 0.417 4.737 4.320 -0.000 0.000 0.251 382 K C -1.446 175.292 176.600 0.230 0.000 0.944 382 K CA -0.949 55.487 56.287 0.247 0.000 0.829 382 K CB 1.881 34.460 32.500 0.133 0.000 1.125 382 K HN 0.520 nan 8.250 nan 0.000 0.430 383 F N 1.998 121.833 119.950 -0.193 0.000 2.502 383 F HA 0.157 4.684 4.527 -0.000 0.000 0.371 383 F C 0.448 176.213 175.800 -0.059 0.000 1.083 383 F CA -0.540 57.279 58.000 -0.302 0.000 1.174 383 F CB 0.450 38.877 39.000 -0.956 0.000 1.096 383 F HN 0.624 nan 8.300 nan 0.000 0.545 384 A N 8.033 130.704 122.820 -0.248 0.000 2.640 384 A HA 0.405 4.725 4.320 -0.000 0.000 0.282 384 A C 0.037 177.423 177.584 -0.329 0.000 1.357 384 A CA -0.218 51.702 52.037 -0.196 0.000 0.946 384 A CB -1.133 17.853 19.000 -0.023 0.000 1.065 384 A HN 0.628 nan 8.150 nan 0.000 0.541 385 I N 1.065 121.216 120.570 -0.700 0.000 2.436 385 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 385 I C -0.091 175.967 176.117 -0.098 0.000 1.010 385 I CA -0.393 60.645 61.300 -0.436 0.000 1.098 385 I CB 2.318 39.958 38.000 -0.600 0.000 1.266 385 I HN 0.297 nan 8.210 nan 0.000 0.434 386 S N 4.294 119.969 115.700 -0.043 0.000 2.627 386 S HA 0.446 4.916 4.470 -0.000 0.000 0.283 386 S C -0.899 173.376 174.600 -0.541 0.000 1.127 386 S CA -0.907 57.135 58.200 -0.264 0.000 0.863 386 S CB 2.015 65.102 63.200 -0.189 0.000 1.121 386 S HN 0.653 nan 8.310 nan 0.000 0.479 387 Q N 0.666 119.856 119.800 -1.016 0.000 2.352 387 Q HA 0.490 4.830 4.340 -0.000 0.000 0.260 387 Q C -0.610 175.212 176.000 -0.297 0.000 0.976 387 Q CA -0.078 55.288 55.803 -0.728 0.000 0.881 387 Q CB 0.813 29.110 28.738 -0.734 0.000 1.235 387 Q HN 0.740 nan 8.270 nan 0.000 0.419 388 S N 1.092 116.692 115.700 -0.167 0.000 2.542 388 S HA 0.419 4.889 4.470 -0.000 0.000 0.293 388 S C -0.092 174.451 174.600 -0.096 0.000 1.089 388 S CA -0.223 57.907 58.200 -0.117 0.000 0.961 388 S CB 1.563 64.703 63.200 -0.101 0.000 1.062 388 S HN 0.720 nan 8.310 nan 0.000 0.483 389 S N 0.921 116.561 115.700 -0.101 0.000 2.603 389 S HA 0.128 4.598 4.470 -0.000 0.000 0.232 389 S C 0.750 175.252 174.600 -0.162 0.000 1.016 389 S CA 0.377 58.513 58.200 -0.106 0.000 0.976 389 S CB -0.064 63.099 63.200 -0.063 0.000 0.921 389 S HN 0.851 nan 8.310 nan 0.000 0.516 390 T N -1.627 112.828 114.554 -0.164 0.000 3.296 390 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 390 T C 0.889 175.456 174.700 -0.222 0.000 1.014 390 T CA 0.113 62.100 62.100 -0.189 0.000 0.920 390 T CB 0.002 68.778 68.868 -0.154 0.000 1.143 390 T HN 1.269 nan 8.240 nan 0.000 0.522 391 G N 1.101 109.766 108.800 -0.225 0.000 2.631 391 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.504 391 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.504 391 G C -0.461 174.376 174.900 -0.106 0.000 1.306 391 G CA -0.640 44.355 45.100 -0.175 0.000 0.897 391 G HN 0.487 nan 8.290 nan 0.000 0.520 392 T N 0.128 114.647 114.554 -0.058 0.000 2.884 392 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 392 T C 0.306 174.973 174.700 -0.055 0.000 0.998 392 T CA 0.183 62.265 62.100 -0.031 0.000 1.124 392 T CB 1.307 70.177 68.868 0.004 0.000 0.931 392 T HN 1.152 nan 8.240 nan 0.000 0.531 393 V N 5.104 124.991 119.914 -0.044 0.000 2.409 393 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 393 V C -0.032 176.062 176.094 -0.001 0.000 1.017 393 V CA -0.725 61.551 62.300 -0.039 0.000 0.841 393 V CB 1.456 33.245 31.823 -0.056 0.000 1.003 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.564 124.181 119.600 0.028 0.000 2.497 394 M HA 0.372 4.852 4.480 -0.000 0.000 0.336 394 M C 0.987 177.336 176.300 0.082 0.000 1.378 394 M CA 0.139 55.474 55.300 0.058 0.000 1.375 394 M CB 0.528 33.176 32.600 0.080 0.000 1.337 394 M HN 0.795 nan 8.290 nan 0.000 0.461 395 G N 1.155 109.993 108.800 0.065 0.000 2.508 395 G HA2 0.462 4.422 3.960 -0.000 0.000 0.278 395 G HA3 0.462 4.422 3.960 -0.000 0.000 0.278 395 G C 0.882 175.841 174.900 0.098 0.000 1.389 395 G CA -0.020 45.123 45.100 0.071 0.000 1.050 395 G HN 0.736 nan 8.290 nan 0.000 0.522 396 A N -1.074 121.808 122.820 0.103 0.000 1.940 396 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 396 A C 2.581 180.237 177.584 0.121 0.000 1.176 396 A CA 3.012 55.126 52.037 0.128 0.000 0.631 396 A CB -0.996 18.124 19.000 0.200 0.000 0.814 396 A HN 1.358 nan 8.150 nan 0.000 0.446 397 V N -2.322 117.657 119.914 0.109 0.000 2.720 397 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 397 V C 1.990 178.147 176.094 0.106 0.000 1.082 397 V CA 1.631 63.990 62.300 0.098 0.000 1.101 397 V CB -0.830 31.044 31.823 0.085 0.000 0.693 397 V HN 0.421 nan 8.190 nan 0.000 0.479 398 I N -0.147 120.503 120.570 0.134 0.000 2.400 398 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 398 I C 2.607 178.896 176.117 0.287 0.000 1.109 398 I CA 1.554 62.977 61.300 0.205 0.000 1.425 398 I CB -0.891 37.220 38.000 0.186 0.000 1.094 398 I HN 0.323 nan 8.210 nan 0.000 0.425 399 M N 0.279 120.011 119.600 0.220 0.000 2.279 399 M HA -0.168 4.311 4.480 -0.000 0.000 0.264 399 M C 1.839 178.207 176.300 0.113 0.000 1.062 399 M CA 1.395 56.828 55.300 0.221 0.000 1.099 399 M CB -0.491 32.187 32.600 0.130 0.000 1.394 399 M HN 0.205 nan 8.290 nan 0.000 0.426 400 E N 0.158 120.381 120.200 0.038 0.000 2.333 400 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 400 E C 1.983 178.521 176.600 -0.103 0.000 1.007 400 E CA 0.881 57.261 56.400 -0.033 0.000 0.845 400 E CB -0.213 29.485 29.700 -0.003 0.000 0.766 400 E HN 0.636 nan 8.360 nan 0.000 0.507 401 G N -0.165 108.484 108.800 -0.253 0.000 2.777 401 G HA2 0.076 4.036 3.960 -0.000 0.000 0.211 401 G HA3 0.076 4.036 3.960 -0.000 0.000 0.211 401 G C 0.152 174.372 174.900 -1.133 0.000 1.149 401 G CA -0.043 44.620 45.100 -0.730 0.000 0.785 401 G HN -0.003 nan 8.290 nan 0.000 0.536 402 F N -2.312 117.668 119.950 0.050 0.000 2.629 402 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 402 F C -0.954 174.901 175.800 0.091 0.000 1.081 402 F CA -1.761 56.283 58.000 0.074 0.000 0.954 402 F CB 1.458 40.554 39.000 0.160 0.000 1.337 402 F HN -0.108 nan 8.300 nan 0.000 0.474 403 Y N 2.228 122.590 120.300 0.103 0.000 2.350 403 Y HA 0.642 5.192 4.550 -0.000 0.000 0.340 403 Y C -0.982 174.799 175.900 -0.199 0.000 1.006 403 Y CA -1.452 56.622 58.100 -0.043 0.000 1.166 403 Y CB 0.733 39.164 38.460 -0.049 0.000 1.168 403 Y HN 0.296 nan 8.280 nan 0.000 0.502 404 V N 7.446 127.070 119.914 -0.484 0.000 2.384 404 V HA 0.366 4.485 4.120 -0.000 0.000 0.287 404 V C -0.647 174.882 176.094 -0.941 0.000 1.020 404 V CA -1.025 60.778 62.300 -0.828 0.000 0.850 404 V CB 1.375 32.782 31.823 -0.692 0.000 0.987 404 V HN 0.546 nan 8.190 nan 0.000 0.436 405 V N 5.589 124.870 119.914 -1.054 0.000 2.350 405 V HA 0.413 4.533 4.120 -0.000 0.000 0.276 405 V C -0.397 175.193 176.094 -0.841 0.000 1.028 405 V CA -0.294 61.521 62.300 -0.808 0.000 0.860 405 V CB 0.978 32.438 31.823 -0.606 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.960 122.387 119.950 -0.872 0.000 2.451 406 F HA 0.282 4.809 4.527 -0.000 0.000 0.356 406 F C 0.770 176.195 175.800 -0.624 0.000 1.178 406 F CA -0.422 56.998 58.000 -0.967 0.000 1.210 406 F CB 0.492 38.373 39.000 -1.866 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.220 123.489 120.400 -0.219 0.000 2.517 407 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 407 D C 1.410 177.721 176.300 0.019 0.000 1.158 407 D CA 0.041 53.988 54.000 -0.088 0.000 0.992 407 D CB 0.267 41.025 40.800 -0.070 0.000 1.058 407 D HN 0.440 nan 8.370 nan 0.000 0.516 408 R N 1.668 122.211 120.500 0.073 0.000 2.091 408 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 408 R C 2.012 178.417 176.300 0.174 0.000 1.136 408 R CA 1.515 57.749 56.100 0.224 0.000 0.959 408 R CB -0.083 30.369 30.300 0.253 0.000 0.856 408 R HN 0.373 nan 8.270 nan 0.000 0.437 409 A N 1.042 123.932 122.820 0.117 0.000 1.972 409 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 409 A C 1.723 179.333 177.584 0.043 0.000 1.169 409 A CA 1.196 53.284 52.037 0.084 0.000 0.635 409 A CB -0.130 18.911 19.000 0.069 0.000 0.810 409 A HN 0.231 nan 8.150 nan 0.000 0.446 410 R N -1.572 118.935 120.500 0.012 0.000 2.509 410 R HA 0.201 4.540 4.340 -0.000 0.000 0.300 410 R C -0.006 176.292 176.300 -0.004 0.000 0.985 410 R CA 0.196 56.280 56.100 -0.028 0.000 1.092 410 R CB 0.135 30.370 30.300 -0.108 0.000 1.237 410 R HN 0.463 nan 8.270 nan 0.000 0.546 411 K N 2.173 122.605 120.400 0.053 0.000 3.278 411 K HA -0.237 4.083 4.320 -0.000 0.000 0.270 411 K C -1.108 175.545 176.600 0.089 0.000 0.955 411 K CA 0.829 57.171 56.287 0.091 0.000 0.723 411 K CB -0.665 31.869 32.500 0.057 0.000 1.382 411 K HN 0.457 nan 8.250 nan 0.000 0.461 412 R N 0.090 120.638 120.500 0.080 0.000 2.710 412 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 412 R C -0.871 175.478 176.300 0.082 0.000 1.021 412 R CA -1.173 54.989 56.100 0.102 0.000 0.889 412 R CB 1.126 31.459 30.300 0.054 0.000 1.243 412 R HN 0.084 nan 8.270 nan 0.000 0.464 413 I N 1.218 121.840 120.570 0.086 0.000 2.436 413 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 413 I C 0.095 176.085 176.117 -0.212 0.000 1.010 413 I CA -0.941 60.233 61.300 -0.212 0.000 1.098 413 I CB 2.238 40.034 38.000 -0.340 0.000 1.266 413 I HN 0.876 nan 8.210 nan 0.000 0.434 414 G N 5.302 113.740 108.800 -0.603 0.000 2.389 414 G HA2 0.718 4.678 3.960 -0.000 0.000 0.328 414 G HA3 0.718 4.678 3.960 -0.000 0.000 0.328 414 G C -1.297 173.015 174.900 -0.981 0.000 1.133 414 G CA -0.221 44.254 45.100 -1.041 0.000 0.891 414 G HN 0.342 nan 8.290 nan 0.000 0.485 415 F N 0.418 120.008 119.950 -0.601 0.000 2.547 415 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 415 F C 0.365 175.993 175.800 -0.286 0.000 1.121 415 F CA -0.615 57.156 58.000 -0.380 0.000 0.911 415 F CB 2.712 41.531 39.000 -0.301 0.000 1.179 415 F HN 0.718 nan 8.300 nan 0.000 0.443 416 A N 1.592 124.438 122.820 0.044 0.000 2.539 416 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 416 A C -1.324 176.451 177.584 0.319 0.000 1.073 416 A CA -0.870 51.233 52.037 0.111 0.000 0.700 416 A CB 1.165 20.072 19.000 -0.155 0.000 1.296 416 A HN 0.468 nan 8.150 nan 0.000 0.405 417 V N 1.790 121.869 119.914 0.276 0.000 2.557 417 V HA 0.161 4.281 4.120 -0.000 0.000 0.301 417 V C 1.247 177.420 176.094 0.132 0.000 1.026 417 V CA 0.564 62.938 62.300 0.124 0.000 1.137 417 V CB 0.971 32.810 31.823 0.026 0.000 0.917 417 V HN 0.928 nan 8.190 nan 0.000 0.484 418 S N 4.215 119.930 115.700 0.025 0.000 2.549 418 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 418 S C 1.314 176.015 174.600 0.167 0.000 1.321 418 S CA -0.158 58.108 58.200 0.110 0.000 1.054 418 S CB 1.164 64.394 63.200 0.051 0.000 0.899 418 S HN 1.009 nan 8.310 nan 0.000 0.497 419 A N 3.321 126.194 122.820 0.088 0.000 2.172 419 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 419 A C 1.759 179.366 177.584 0.038 0.000 1.154 419 A CA 1.169 53.237 52.037 0.051 0.000 0.701 419 A CB -1.055 17.933 19.000 -0.021 0.000 0.789 419 A HN 1.237 nan 8.150 nan 0.000 0.465 420 c N -0.888 117.737 118.600 0.041 0.000 2.994 420 c HA 0.398 4.968 4.570 -0.000 0.000 0.284 420 c C 0.720 174.806 174.090 -0.006 0.000 1.404 420 c CA -0.444 55.883 56.329 -0.004 0.000 1.775 420 c CB -1.888 40.609 42.510 -0.022 0.000 2.458 420 c HN 0.650 nan 8.230 nan 0.000 0.593 421 H N 0.342 119.378 119.070 -0.056 0.000 2.615 421 H HA 0.547 5.103 4.556 -0.000 0.000 0.363 421 H C -0.698 174.610 175.328 -0.034 0.000 1.148 421 H CA -0.248 55.747 56.048 -0.089 0.000 1.401 421 H CB 0.810 30.467 29.762 -0.175 0.000 1.461 421 H HN 0.159 nan 8.280 nan 0.000 0.588 422 V N 5.552 125.373 119.914 -0.156 0.000 2.498 422 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 422 V C 0.631 176.567 176.094 -0.264 0.000 1.048 422 V CA -0.140 61.999 62.300 -0.267 0.000 0.967 422 V CB 0.437 32.131 31.823 -0.215 0.000 0.988 422 V HN 1.060 nan 8.190 nan 0.000 0.473 423 H N 2.531 121.369 119.070 -0.387 0.000 3.110 423 H HA 0.687 5.243 4.556 -0.000 0.000 0.277 423 H C -1.473 173.649 175.328 -0.344 0.000 1.571 423 H CA -0.831 55.010 56.048 -0.344 0.000 1.206 423 H CB 1.732 31.348 29.762 -0.243 0.000 1.852 423 H HN 0.634 nan 8.280 nan 0.000 0.629 424 D N -1.243 119.077 120.400 -0.133 0.000 2.727 424 D HA 0.087 4.727 4.640 -0.000 0.000 0.264 424 D C 1.044 177.318 176.300 -0.044 0.000 1.101 424 D CA -0.561 53.338 54.000 -0.168 0.000 1.122 424 D CB 0.945 41.663 40.800 -0.137 0.000 1.390 424 D HN 0.567 nan 8.370 nan 0.000 0.606 425 E N -0.165 119.881 120.200 -0.256 0.000 2.347 425 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 425 E C 0.987 177.319 176.600 -0.447 0.000 1.008 425 E CA 0.919 57.078 56.400 -0.402 0.000 0.852 425 E CB -0.539 28.777 29.700 -0.640 0.000 0.783 425 E HN 0.604 nan 8.360 nan 0.000 0.505 426 F N 0.556 120.543 119.950 0.061 0.000 2.678 426 F HA 0.336 4.863 4.527 -0.000 0.000 0.291 426 F C 1.305 177.132 175.800 0.044 0.000 1.123 426 F CA -0.233 57.797 58.000 0.050 0.000 1.395 426 F CB 0.525 39.557 39.000 0.054 0.000 1.121 426 F HN -0.229 nan 8.300 nan 0.000 0.592 427 R N -0.720 119.892 120.500 0.185 0.000 2.771 427 R HA 0.579 4.919 4.340 -0.000 0.000 0.274 427 R C -0.967 175.367 176.300 0.057 0.000 0.987 427 R CA -0.617 55.553 56.100 0.116 0.000 0.908 427 R CB 2.229 32.602 30.300 0.123 0.000 1.213 427 R HN -0.200 nan 8.270 nan 0.000 0.468 428 T N -0.090 114.478 114.554 0.022 0.000 2.903 428 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 428 T C -0.814 173.893 174.700 0.012 0.000 1.093 428 T CA -0.427 61.677 62.100 0.006 0.000 1.002 428 T CB 1.560 70.360 68.868 -0.114 0.000 1.127 428 T HN 0.678 nan 8.240 nan 0.000 0.488 429 A N 1.914 124.699 122.820 -0.059 0.000 2.448 429 A HA 0.756 5.076 4.320 -0.000 0.000 0.239 429 A C 0.413 177.904 177.584 -0.155 0.000 1.080 429 A CA 0.170 52.061 52.037 -0.242 0.000 0.779 429 A CB -0.335 18.227 19.000 -0.731 0.000 1.026 429 A HN 1.505 nan 8.150 nan 0.000 0.499 430 A N 0.018 122.848 122.820 0.016 0.000 2.572 430 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 430 A C -1.279 176.388 177.584 0.138 0.000 1.072 430 A CA -0.406 51.667 52.037 0.059 0.000 0.691 430 A CB 1.520 20.533 19.000 0.023 0.000 1.291 430 A HN 1.394 nan 8.150 nan 0.000 0.404 431 V N 1.811 121.783 119.914 0.097 0.000 2.447 431 V HA 0.521 4.641 4.120 -0.000 0.000 0.292 431 V C -0.562 175.491 176.094 -0.069 0.000 1.021 431 V CA -0.273 62.045 62.300 0.030 0.000 0.850 431 V CB 1.159 33.062 31.823 0.134 0.000 1.005 431 V HN 0.947 nan 8.190 nan 0.000 0.426 432 E N 2.441 122.502 120.200 -0.231 0.000 2.340 432 E HA 0.863 5.213 4.350 -0.000 0.000 0.273 432 E C -0.084 176.140 176.600 -0.627 0.000 0.891 432 E CA -0.733 55.489 56.400 -0.296 0.000 0.757 432 E CB 3.024 32.692 29.700 -0.054 0.000 1.231 432 E HN 0.859 nan 8.360 nan 0.000 0.439 433 G N 1.487 109.770 108.800 -0.861 0.000 2.441 433 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 433 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 433 G C -2.976 171.552 174.900 -0.621 0.000 1.393 433 G CA -0.721 43.667 45.100 -1.187 0.000 0.796 433 G HN 0.386 nan 8.290 nan 0.000 0.494 434 P HA 0.790 nan 4.420 nan 0.000 0.285 434 P C -1.623 175.306 177.300 -0.618 0.000 1.285 434 P CA -0.624 62.252 63.100 -0.372 0.000 0.854 434 P CB 1.693 33.464 31.700 0.119 0.000 1.180 435 F N -1.102 118.869 119.950 0.035 0.000 2.556 435 F HA 0.260 4.787 4.527 -0.000 0.000 0.314 435 F C 0.187 176.022 175.800 0.058 0.000 1.106 435 F CA -1.133 56.903 58.000 0.060 0.000 0.911 435 F CB 1.968 41.040 39.000 0.120 0.000 1.190 435 F HN -0.073 nan 8.300 nan 0.000 0.448 436 V N 2.463 122.500 119.914 0.204 0.000 2.479 436 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 436 V C -0.070 176.090 176.094 0.109 0.000 1.031 436 V CA 0.335 62.712 62.300 0.128 0.000 1.038 436 V CB 0.517 32.392 31.823 0.086 0.000 0.981 436 V HN 0.833 nan 8.190 nan 0.000 0.478 437 T N 6.658 121.264 114.554 0.087 0.000 3.011 437 T HA 0.546 4.896 4.350 -0.000 0.000 0.303 437 T C -0.511 174.213 174.700 0.040 0.000 0.997 437 T CA -0.460 61.667 62.100 0.046 0.000 1.007 437 T CB 1.076 69.972 68.868 0.047 0.000 1.017 437 T HN 0.337 nan 8.240 nan 0.000 0.443 438 L N 2.417 123.652 121.223 0.021 0.000 2.360 438 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 438 L C 0.108 176.987 176.870 0.015 0.000 1.057 438 L CA -0.742 54.110 54.840 0.020 0.000 0.803 438 L CB 0.667 42.734 42.059 0.013 0.000 1.207 438 L HN 0.651 nan 8.230 nan 0.000 0.445 439 D N 1.284 121.695 120.400 0.018 0.000 2.837 439 D HA -0.226 4.414 4.640 -0.000 0.000 0.230 439 D C 1.087 177.400 176.300 0.021 0.000 1.152 439 D CA 0.882 54.892 54.000 0.016 0.000 0.736 439 D CB -0.760 40.044 40.800 0.006 0.000 1.084 439 D HN 0.584 nan 8.370 nan 0.000 0.429 440 M N -0.407 119.212 119.600 0.030 0.000 2.267 440 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 440 M C 1.863 178.189 176.300 0.043 0.000 1.063 440 M CA 1.447 56.770 55.300 0.038 0.000 1.090 440 M CB -0.179 32.449 32.600 0.047 0.000 1.392 440 M HN 0.090 nan 8.290 nan 0.000 0.422 441 E N 0.341 120.564 120.200 0.039 0.000 2.338 441 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 441 E C 0.963 177.584 176.600 0.036 0.000 1.007 441 E CA 0.555 56.979 56.400 0.040 0.000 0.849 441 E CB -0.089 29.630 29.700 0.032 0.000 0.774 441 E HN 0.514 nan 8.360 nan 0.000 0.506 442 D N -0.102 120.315 120.400 0.029 0.000 2.355 442 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 442 D C 1.294 177.616 176.300 0.036 0.000 1.004 442 D CA 0.393 54.407 54.000 0.024 0.000 0.880 442 D CB 0.058 40.864 40.800 0.010 0.000 0.911 442 D HN 0.236 nan 8.370 nan 0.000 0.528 443 c N 0.893 119.522 118.600 0.048 0.000 2.514 443 c HA 0.194 4.764 4.570 -0.000 0.000 0.271 443 c C 1.647 175.800 174.090 0.105 0.000 1.399 443 c CA -0.436 55.931 56.329 0.063 0.000 1.765 443 c CB -0.907 41.647 42.510 0.073 0.000 1.893 443 c HN 0.195 nan 8.230 nan 0.000 0.531 444 G N -0.828 108.034 108.800 0.104 0.000 2.432 444 G HA2 0.380 4.340 3.960 -0.000 0.000 0.257 444 G HA3 0.380 4.340 3.960 -0.000 0.000 0.257 444 G C -1.017 173.990 174.900 0.179 0.000 1.238 444 G CA 0.066 45.250 45.100 0.139 0.000 0.838 444 G HN 0.397 nan 8.290 nan 0.000 0.547 445 Y N 2.377 122.736 120.300 0.099 0.000 2.323 445 Y HA 0.393 4.942 4.550 -0.000 0.000 0.331 445 Y C 0.291 176.250 175.900 0.097 0.000 1.092 445 Y CA -1.032 57.136 58.100 0.113 0.000 1.150 445 Y CB 0.979 39.553 38.460 0.189 0.000 1.200 445 Y HN 0.485 nan 8.280 nan 0.000 0.472 446 N N 0.000 118.323 118.700 -0.629 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.776 53.050 -0.457 0.000 0.885 446 N CB 0.000 38.326 38.487 -0.269 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667