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 3cid_1_A 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 LDMEDcGYNI 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 3.964 3.960 0.007 0.000 0.244 58 G C 0.000 174.926 174.900 0.044 0.000 0.946 58 G CA 0.000 45.144 45.100 0.073 0.000 0.502 59 S N 0.966 116.686 115.700 0.032 0.000 2.540 59 S HA 0.250 4.724 4.470 0.007 0.000 0.218 59 S C 0.215 174.528 174.600 -0.479 0.000 0.977 59 S CA 0.014 58.082 58.200 -0.221 0.000 0.918 59 S CB -0.078 62.927 63.200 -0.324 0.000 0.806 59 S HN 0.479 nan 8.310 nan 0.000 0.496 60 F N 0.339 120.308 119.950 0.032 0.000 2.831 60 F HA 0.333 4.864 4.527 0.007 0.000 0.355 60 F C 1.214 177.037 175.800 0.038 0.000 1.341 60 F CA -0.505 57.521 58.000 0.043 0.000 1.201 60 F CB -0.095 38.940 39.000 0.059 0.000 1.058 60 F HN -0.123 nan 8.300 nan 0.000 0.514 61 V N -0.028 119.954 119.914 0.113 0.000 2.527 61 V HA -0.326 3.798 4.120 0.007 0.000 0.255 61 V C 2.366 178.518 176.094 0.097 0.000 1.081 61 V CA 2.319 64.669 62.300 0.083 0.000 1.092 61 V CB -0.363 31.483 31.823 0.038 0.000 0.673 61 V HN 0.592 nan 8.190 nan 0.000 0.470 62 E N -0.527 119.744 120.200 0.119 0.000 2.268 62 E HA -0.141 4.213 4.350 0.007 0.000 0.195 62 E C 2.011 178.708 176.600 0.163 0.000 0.995 62 E CA 0.920 57.400 56.400 0.134 0.000 0.836 62 E CB 0.010 29.786 29.700 0.125 0.000 0.763 62 E HN 0.615 nan 8.360 nan 0.000 0.491 63 M N 0.085 119.786 119.600 0.168 0.000 2.367 63 M HA 0.127 4.611 4.480 0.007 0.000 0.256 63 M C 0.118 176.478 176.300 0.099 0.000 1.091 63 M CA -0.185 55.204 55.300 0.149 0.000 1.049 63 M CB 1.398 34.093 32.600 0.157 0.000 1.406 63 M HN -0.180 nan 8.290 nan 0.000 0.498 64 V N 2.820 122.787 119.914 0.088 0.000 2.673 64 V HA -0.072 4.052 4.120 0.007 0.000 0.303 64 V C 0.224 176.320 176.094 0.003 0.000 1.046 64 V CA 0.614 62.940 62.300 0.043 0.000 1.126 64 V CB 0.272 32.117 31.823 0.036 0.000 0.934 64 V HN 0.549 nan 8.190 nan 0.000 0.487 65 D N 2.667 123.058 120.400 -0.015 0.000 2.981 65 D HA -0.171 4.474 4.640 0.007 0.000 0.223 65 D C 0.878 177.136 176.300 -0.071 0.000 1.151 65 D CA 1.242 55.217 54.000 -0.043 0.000 0.827 65 D CB -1.190 39.581 40.800 -0.048 0.000 1.101 65 D HN 0.919 nan 8.370 nan 0.000 0.426 66 N N 0.201 118.874 118.700 -0.044 0.000 2.398 66 N HA -0.011 4.733 4.740 0.007 0.000 0.188 66 N C 0.377 175.865 175.510 -0.037 0.000 1.122 66 N CA 0.188 53.210 53.050 -0.046 0.000 0.866 66 N CB 0.137 38.658 38.487 0.055 0.000 0.970 66 N HN 0.347 nan 8.380 nan 0.000 0.462 67 L N 0.096 121.285 121.223 -0.055 0.000 2.334 67 L HA 0.552 4.896 4.340 0.007 0.000 0.272 67 L C 0.300 177.081 176.870 -0.148 0.000 1.020 67 L CA -0.880 53.907 54.840 -0.087 0.000 0.812 67 L CB 1.588 43.627 42.059 -0.035 0.000 1.264 67 L HN -0.072 nan 8.230 nan 0.000 0.439 68 R N 0.411 120.682 120.500 -0.382 0.000 2.808 68 R HA 0.841 5.185 4.340 0.007 0.000 0.272 68 R C -0.453 175.488 176.300 -0.599 0.000 0.995 68 R CA -0.544 55.270 56.100 -0.475 0.000 0.917 68 R CB 2.313 32.315 30.300 -0.497 0.000 1.217 68 R HN 0.861 nan 8.270 nan 0.000 0.471 69 G N 0.973 109.577 108.800 -0.328 0.000 2.298 69 G HA2 0.022 3.986 3.960 0.007 0.000 0.309 69 G HA3 0.022 3.986 3.960 0.007 0.000 0.309 69 G C -1.805 172.742 174.900 -0.589 0.000 1.279 69 G CA -0.549 44.337 45.100 -0.356 0.000 1.042 69 G HN 0.694 nan 8.290 nan 0.000 0.480 70 K N -2.212 117.677 120.400 -0.851 0.000 2.597 70 K HA 0.676 5.001 4.320 0.007 0.000 0.282 70 K C 1.224 177.496 176.600 -0.546 0.000 0.975 70 K CA 0.113 56.004 56.287 -0.661 0.000 0.867 70 K CB 1.260 33.620 32.500 -0.232 0.000 1.465 70 K HN 1.356 nan 8.250 nan 0.000 0.417 71 S N 0.364 115.983 115.700 -0.135 0.000 2.380 71 S HA -0.193 4.281 4.470 0.007 0.000 0.229 71 S C 1.879 176.485 174.600 0.010 0.000 1.043 71 S CA 1.554 59.792 58.200 0.063 0.000 1.038 71 S CB -1.021 62.263 63.200 0.140 0.000 0.872 71 S HN 0.841 nan 8.310 nan 0.000 0.456 72 G N 0.424 109.216 108.800 -0.014 0.000 2.471 72 G HA2 0.005 3.970 3.960 0.007 0.000 0.219 72 G HA3 0.005 3.970 3.960 0.007 0.000 0.219 72 G C 1.380 176.286 174.900 0.010 0.000 1.125 72 G CA 0.536 45.637 45.100 0.002 0.000 0.775 72 G HN 0.666 nan 8.290 nan 0.000 0.548 73 Q N -0.972 118.828 119.800 0.000 0.000 2.164 73 Q HA 0.388 4.732 4.340 0.007 0.000 0.226 73 Q C 0.701 176.836 176.000 0.225 0.000 0.813 73 Q CA 0.146 56.001 55.803 0.087 0.000 0.978 73 Q CB 1.767 30.531 28.738 0.043 0.000 1.149 73 Q HN 0.436 nan 8.270 nan 0.000 0.489 74 G N 0.779 109.603 108.800 0.040 0.000 2.663 74 G HA2 -0.226 3.739 3.960 0.007 0.000 0.686 74 G HA3 -0.226 3.739 3.960 0.007 0.000 0.686 74 G C -1.342 173.484 174.900 -0.122 0.000 1.246 74 G CA -0.975 44.132 45.100 0.012 0.000 0.795 74 G HN 0.128 nan 8.290 nan 0.000 0.627 75 Y N 0.362 120.665 120.300 0.005 0.000 2.330 75 Y HA 0.657 5.212 4.550 0.007 0.000 0.336 75 Y C 0.719 176.589 175.900 -0.050 0.000 1.036 75 Y CA -0.201 57.868 58.100 -0.052 0.000 1.125 75 Y CB 1.637 40.049 38.460 -0.081 0.000 1.194 75 Y HN 0.791 nan 8.280 nan 0.000 0.469 76 Y N 0.438 120.785 120.300 0.077 0.000 2.536 76 Y HA 0.824 5.379 4.550 0.008 0.000 0.347 76 Y C -1.628 174.299 175.900 0.046 0.000 1.000 76 Y CA -1.761 56.346 58.100 0.011 0.000 1.051 76 Y CB 0.971 39.461 38.460 0.050 0.000 1.259 76 Y HN 0.409 nan 8.280 nan 0.000 0.468 77 V N 2.006 122.038 119.914 0.197 0.000 2.769 77 V HA 0.394 4.519 4.120 0.007 0.000 0.312 77 V C -0.691 175.517 176.094 0.190 0.000 1.061 77 V CA -0.835 61.542 62.300 0.128 0.000 0.931 77 V CB 1.739 33.579 31.823 0.028 0.000 1.010 77 V HN 0.992 nan 8.190 nan 0.000 0.433 78 E N 5.371 125.684 120.200 0.189 0.000 2.338 78 E HA 0.485 4.840 4.350 0.007 0.000 0.272 78 E C -0.828 175.816 176.600 0.073 0.000 1.029 78 E CA -0.238 56.260 56.400 0.163 0.000 0.872 78 E CB 0.905 30.723 29.700 0.197 0.000 1.015 78 E HN 0.692 nan 8.360 nan 0.000 0.417 79 M N 1.916 121.542 119.600 0.042 0.000 2.631 79 M HA 0.343 4.827 4.480 0.007 0.000 0.288 79 M C -0.755 175.550 176.300 0.008 0.000 1.260 79 M CA -0.936 54.359 55.300 -0.008 0.000 0.842 79 M CB 2.534 35.101 32.600 -0.055 0.000 1.743 79 M HN 0.563 nan 8.290 nan 0.000 0.461 80 T N -0.417 114.137 114.554 -0.001 0.000 2.876 80 T HA 0.823 5.177 4.350 0.007 0.000 0.289 80 T C -0.756 173.951 174.700 0.011 0.000 1.014 80 T CA -0.817 61.287 62.100 0.006 0.000 0.986 80 T CB 1.609 70.481 68.868 0.007 0.000 1.021 80 T HN 0.708 nan 8.240 nan 0.000 0.458 81 V N -1.120 118.787 119.914 -0.013 0.000 2.709 81 V HA 0.985 5.110 4.120 0.007 0.000 0.308 81 V C 0.380 176.490 176.094 0.027 0.000 1.062 81 V CA 0.157 62.426 62.300 -0.052 0.000 0.901 81 V CB 0.659 32.286 31.823 -0.327 0.000 1.003 81 V HN 2.061 nan 8.190 nan 0.000 0.425 82 G N 3.100 111.958 108.800 0.097 0.000 2.756 82 G HA2 0.143 4.107 3.960 0.007 0.000 0.678 82 G HA3 0.143 4.107 3.960 0.007 0.000 0.678 82 G C -0.409 174.560 174.900 0.116 0.000 1.349 82 G CA -0.291 44.913 45.100 0.175 0.000 0.847 82 G HN 1.817 nan 8.290 nan 0.000 0.548 83 S N 2.443 118.211 115.700 0.115 0.000 2.707 83 S HA 0.700 5.175 4.470 0.007 0.000 0.303 83 S C -2.073 172.567 174.600 0.067 0.000 1.132 83 S CA -0.478 57.768 58.200 0.077 0.000 1.046 83 S CB 2.755 65.998 63.200 0.071 0.000 1.004 83 S HN 0.833 nan 8.310 nan 0.000 0.483 84 P HA 0.239 nan 4.420 nan 0.000 0.272 84 P C -2.767 174.561 177.300 0.047 0.000 1.230 84 P CA -1.471 61.653 63.100 0.041 0.000 0.788 84 P CB -0.445 31.272 31.700 0.027 0.000 0.949 85 P HA 0.012 nan 4.420 nan 0.000 0.261 85 P C -0.670 176.649 177.300 0.031 0.000 1.183 85 P CA 0.626 63.748 63.100 0.037 0.000 0.761 85 P CB 0.434 32.149 31.700 0.024 0.000 0.785 86 Q N 1.857 121.680 119.800 0.038 0.000 2.347 86 Q HA 0.278 4.622 4.340 0.007 0.000 0.262 86 Q C -0.077 175.928 176.000 0.009 0.000 0.980 86 Q CA -0.500 55.320 55.803 0.028 0.000 0.867 86 Q CB 1.197 29.977 28.738 0.069 0.000 1.242 86 Q HN 0.394 nan 8.270 nan 0.000 0.453 87 T N 3.910 118.466 114.554 0.004 0.000 2.851 87 T HA 0.444 4.798 4.350 0.007 0.000 0.298 87 T C -0.182 174.515 174.700 -0.004 0.000 0.977 87 T CA -0.049 62.055 62.100 0.008 0.000 1.126 87 T CB 0.228 69.108 68.868 0.020 0.000 0.916 87 T HN 0.339 nan 8.240 nan 0.000 0.529 88 L N 3.296 124.523 121.223 0.007 0.000 2.434 88 L HA 0.469 4.813 4.340 0.007 0.000 0.260 88 L C -0.415 176.477 176.870 0.036 0.000 0.983 88 L CA -1.255 53.584 54.840 -0.002 0.000 0.820 88 L CB 2.094 44.147 42.059 -0.010 0.000 1.361 88 L HN 0.452 nan 8.230 nan 0.000 0.410 89 N N 3.070 121.778 118.700 0.015 0.000 2.455 89 N HA 0.494 5.239 4.740 0.007 0.000 0.280 89 N C -0.976 174.592 175.510 0.097 0.000 1.055 89 N CA -0.305 52.774 53.050 0.047 0.000 0.961 89 N CB 1.891 40.255 38.487 -0.205 0.000 1.121 89 N HN 0.307 nan 8.380 nan 0.000 0.476 90 I N 2.645 123.305 120.570 0.150 0.000 2.418 90 I HA 0.197 4.372 4.170 0.007 0.000 0.287 90 I C 0.059 176.172 176.117 -0.007 0.000 1.008 90 I CA -0.942 60.411 61.300 0.089 0.000 1.104 90 I CB 1.439 39.492 38.000 0.089 0.000 1.264 90 I HN 0.278 nan 8.210 nan 0.000 0.438 91 L N 7.937 128.987 121.223 -0.289 0.000 2.559 91 L HA 0.085 4.430 4.340 0.007 0.000 0.274 91 L C -0.126 176.577 176.870 -0.278 0.000 1.205 91 L CA 0.510 55.024 54.840 -0.544 0.000 0.907 91 L CB 0.522 41.820 42.059 -1.269 0.000 1.153 91 L HN 0.332 nan 8.230 nan 0.000 0.490 92 V N 5.363 125.171 119.914 -0.176 0.000 2.405 92 V HA 0.209 4.333 4.120 0.007 0.000 0.264 92 V C -0.183 175.822 176.094 -0.148 0.000 1.048 92 V CA -0.281 61.928 62.300 -0.153 0.000 0.966 92 V CB 0.773 32.528 31.823 -0.114 0.000 1.015 92 V HN 0.789 nan 8.190 nan 0.000 0.477 93 D N 3.390 123.704 120.400 -0.144 0.000 2.440 93 D HA 0.224 4.868 4.640 0.007 0.000 0.252 93 D C 1.136 177.408 176.300 -0.047 0.000 1.180 93 D CA -0.203 53.745 54.000 -0.086 0.000 0.894 93 D CB 1.739 42.496 40.800 -0.073 0.000 1.111 93 D HN 0.577 nan 8.370 nan 0.000 0.544 94 T N -0.181 114.350 114.554 -0.037 0.000 3.160 94 T HA 0.118 4.473 4.350 0.007 0.000 0.257 94 T C 1.546 176.369 174.700 0.204 0.000 1.147 94 T CA 0.380 62.504 62.100 0.040 0.000 1.064 94 T CB 0.168 68.961 68.868 -0.125 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.868 109.758 108.800 0.150 0.000 3.088 95 G HA2 0.421 4.386 3.960 0.007 0.000 0.217 95 G HA3 0.421 4.386 3.960 0.007 0.000 0.217 95 G C 0.355 175.393 174.900 0.232 0.000 1.159 95 G CA 0.129 45.356 45.100 0.212 0.000 0.760 95 G HN 0.760 nan 8.290 nan 0.000 0.550 96 S N -2.003 113.794 115.700 0.163 0.000 2.720 96 S HA 0.651 5.126 4.470 0.007 0.000 0.287 96 S C -0.024 174.630 174.600 0.090 0.000 1.168 96 S CA -0.337 57.961 58.200 0.163 0.000 0.832 96 S CB 1.854 65.268 63.200 0.356 0.000 1.166 96 S HN -0.090 nan 8.310 nan 0.000 0.493 97 S N 0.150 115.901 115.700 0.085 0.000 2.780 97 S HA 0.375 4.849 4.470 0.007 0.000 0.248 97 S C -0.601 174.084 174.600 0.143 0.000 1.036 97 S CA -0.443 57.801 58.200 0.074 0.000 1.061 97 S CB -0.353 62.858 63.200 0.020 0.000 1.037 97 S HN 0.686 nan 8.310 nan 0.000 0.584 98 N N 1.288 120.113 118.700 0.209 0.000 2.430 98 N HA 0.441 5.186 4.740 0.007 0.000 0.292 98 N C -1.250 174.460 175.510 0.334 0.000 1.051 98 N CA -0.421 52.798 53.050 0.282 0.000 0.917 98 N CB 1.022 39.726 38.487 0.363 0.000 1.164 98 N HN 0.275 nan 8.380 nan 0.000 0.484 99 F N 2.030 122.051 119.950 0.119 0.000 2.391 99 F HA 0.648 5.180 4.527 0.008 0.000 0.359 99 F C -0.431 175.361 175.800 -0.013 0.000 1.122 99 F CA -0.684 57.336 58.000 0.034 0.000 1.120 99 F CB 0.335 39.355 39.000 0.033 0.000 1.142 99 F HN 0.458 nan 8.300 nan 0.000 0.483 100 A N 6.169 128.810 122.820 -0.298 0.000 2.422 100 A HA 0.720 5.044 4.320 0.007 0.000 0.302 100 A C -1.449 175.827 177.584 -0.514 0.000 1.041 100 A CA -0.538 51.155 52.037 -0.573 0.000 0.708 100 A CB 1.627 20.074 19.000 -0.922 0.000 1.257 100 A HN 0.949 nan 8.150 nan 0.000 0.414 101 V N -0.212 119.419 119.914 -0.472 0.000 2.876 101 V HA 0.930 5.054 4.120 0.007 0.000 0.312 101 V C 0.398 176.473 176.094 -0.032 0.000 1.085 101 V CA -0.237 61.939 62.300 -0.206 0.000 0.945 101 V CB 1.300 32.949 31.823 -0.290 0.000 1.017 101 V HN 1.694 nan 8.190 nan 0.000 0.428 102 G N 1.768 110.658 108.800 0.150 0.000 2.305 102 G HA2 0.508 4.473 3.960 0.007 0.000 0.243 102 G HA3 0.508 4.473 3.960 0.007 0.000 0.243 102 G C 0.532 175.497 174.900 0.108 0.000 1.288 102 G CA 0.188 45.371 45.100 0.139 0.000 0.901 102 G HN 1.969 nan 8.290 nan 0.000 0.516 103 A N 1.363 124.199 122.820 0.027 0.000 2.635 103 A HA 0.785 5.109 4.320 0.007 0.000 0.279 103 A C 0.687 178.133 177.584 -0.231 0.000 1.122 103 A CA 0.778 52.832 52.037 0.029 0.000 0.965 103 A CB 0.162 19.160 19.000 -0.004 0.000 1.221 103 A HN 1.905 nan 8.150 nan 0.000 0.566 104 A N -0.181 122.321 122.820 -0.529 0.000 2.604 104 A HA 0.724 5.048 4.320 0.007 0.000 0.295 104 A C -3.255 173.810 177.584 -0.865 0.000 1.067 104 A CA -1.334 50.244 52.037 -0.765 0.000 0.683 104 A CB 0.373 19.188 19.000 -0.309 0.000 1.281 104 A HN 0.004 nan 8.150 nan 0.000 0.407 105 P HA 0.154 nan 4.420 nan 0.000 0.263 105 P C -0.842 176.367 177.300 -0.152 0.000 1.175 105 P CA 0.951 63.838 63.100 -0.355 0.000 0.761 105 P CB 0.102 31.693 31.700 -0.183 0.000 0.794 106 H N 3.551 122.506 119.070 -0.192 0.000 3.029 106 H HA 0.198 4.758 4.556 0.007 0.000 0.358 106 H C -2.230 173.003 175.328 -0.158 0.000 1.129 106 H CA -1.820 54.120 56.048 -0.181 0.000 1.230 106 H CB 1.921 31.555 29.762 -0.214 0.000 1.827 106 H HN 0.160 nan 8.280 nan 0.000 0.530 107 P HA -0.109 nan 4.420 nan 0.000 0.217 107 P C 0.751 178.141 177.300 0.150 0.000 1.148 107 P CA 1.572 64.500 63.100 -0.286 0.000 0.834 107 P CB -0.023 31.307 31.700 -0.617 0.000 0.783 108 F N -2.527 117.569 119.950 0.245 0.000 2.695 108 F HA 0.196 4.727 4.527 0.008 0.000 0.303 108 F C 0.777 176.538 175.800 -0.064 0.000 1.091 108 F CA -0.641 57.421 58.000 0.103 0.000 1.300 108 F CB 0.302 39.367 39.000 0.108 0.000 1.071 108 F HN -0.225 nan 8.300 nan 0.000 0.578 109 L N 1.442 122.719 121.223 0.090 0.000 2.322 109 L HA 0.257 4.602 4.340 0.007 0.000 0.281 109 L C 0.996 177.878 176.870 0.020 0.000 1.014 109 L CA -0.628 54.151 54.840 -0.101 0.000 0.815 109 L CB 1.137 43.038 42.059 -0.264 0.000 1.247 109 L HN 0.179 nan 8.230 nan 0.000 0.421 110 H N 2.815 121.868 119.070 -0.028 0.000 2.549 110 H HA 0.286 4.847 4.556 0.008 0.000 0.279 110 H C -0.159 175.157 175.328 -0.020 0.000 1.018 110 H CA -0.516 55.526 56.048 -0.010 0.000 1.175 110 H CB 0.570 30.316 29.762 -0.026 0.000 1.485 110 H HN 0.681 nan 8.280 nan 0.000 0.543 111 R N -0.242 120.100 120.500 -0.264 0.000 2.664 111 R HA 0.420 4.764 4.340 0.007 0.000 0.266 111 R C -2.128 174.104 176.300 -0.115 0.000 1.046 111 R CA -0.987 54.967 56.100 -0.244 0.000 0.885 111 R CB 1.252 31.379 30.300 -0.288 0.000 1.254 111 R HN 0.099 nan 8.270 nan 0.000 0.465 112 Y N -1.459 118.772 120.300 -0.115 0.000 2.656 112 Y HA 0.463 5.016 4.550 0.005 0.000 0.334 112 Y C -1.661 174.248 175.900 0.014 0.000 1.179 112 Y CA -1.726 56.330 58.100 -0.074 0.000 1.050 112 Y CB 0.560 38.965 38.460 -0.091 0.000 1.308 112 Y HN 0.606 nan 8.280 nan 0.000 0.456 113 Y N 3.040 123.390 120.300 0.083 0.000 2.569 113 Y HA 0.271 4.827 4.550 0.009 0.000 0.332 113 Y C -0.483 175.447 175.900 0.049 0.000 1.120 113 Y CA -0.378 57.723 58.100 0.001 0.000 1.416 113 Y CB 0.655 39.092 38.460 -0.039 0.000 1.210 113 Y HN 0.690 nan 8.280 nan 0.000 0.528 114 Q N 7.417 127.146 119.800 -0.119 0.000 2.462 114 Q HA 0.281 4.625 4.340 0.007 0.000 0.247 114 Q C 0.940 176.652 176.000 -0.480 0.000 1.044 114 Q CA -0.494 55.158 55.803 -0.251 0.000 0.803 114 Q CB 1.075 29.719 28.738 -0.157 0.000 1.190 114 Q HN 0.800 nan 8.270 nan 0.000 0.507 115 R N 1.146 121.151 120.500 -0.825 0.000 2.105 115 R HA -0.194 4.150 4.340 0.007 0.000 0.239 115 R C 1.977 177.980 176.300 -0.495 0.000 1.135 115 R CA 1.418 56.927 56.100 -0.985 0.000 0.967 115 R CB 0.102 29.561 30.300 -1.402 0.000 0.861 115 R HN 0.584 nan 8.270 nan 0.000 0.442 116 Q N 0.958 120.573 119.800 -0.308 0.000 2.436 116 Q HA -0.097 4.248 4.340 0.007 0.000 0.209 116 Q C 1.430 177.386 176.000 -0.074 0.000 0.965 116 Q CA 1.303 57.024 55.803 -0.136 0.000 0.910 116 Q CB -0.066 28.617 28.738 -0.092 0.000 0.980 116 Q HN 0.429 nan 8.270 nan 0.000 0.491 117 L N 0.550 121.719 121.223 -0.090 0.000 2.607 117 L HA 0.258 4.603 4.340 0.007 0.000 0.228 117 L C 0.741 177.617 176.870 0.011 0.000 1.123 117 L CA -0.185 54.635 54.840 -0.035 0.000 0.890 117 L CB 0.452 42.485 42.059 -0.042 0.000 1.103 117 L HN -0.019 nan 8.230 nan 0.000 0.468 118 S N -0.457 115.260 115.700 0.028 0.000 2.438 118 S HA 0.173 4.647 4.470 0.007 0.000 0.316 118 S C 1.226 175.906 174.600 0.132 0.000 1.084 118 S CA -0.456 57.811 58.200 0.111 0.000 1.107 118 S CB 1.216 64.540 63.200 0.206 0.000 0.981 118 S HN 0.311 nan 8.310 nan 0.000 0.466 119 S N 3.006 118.768 115.700 0.102 0.000 2.481 119 S HA -0.088 4.386 4.470 0.007 0.000 0.231 119 S C 1.450 176.110 174.600 0.100 0.000 0.996 119 S CA 1.130 59.383 58.200 0.088 0.000 0.942 119 S CB -0.680 62.556 63.200 0.060 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.538 112.092 114.554 0.126 0.000 3.069 120 T HA 0.220 4.575 4.350 0.007 0.000 0.252 120 T C 0.250 175.041 174.700 0.150 0.000 1.053 120 T CA -0.626 61.543 62.100 0.115 0.000 0.964 120 T CB -0.700 68.227 68.868 0.099 0.000 1.005 120 T HN 0.391 nan 8.240 nan 0.000 0.532 121 Y N 3.425 123.777 120.300 0.087 0.000 2.620 121 Y HA 0.346 4.900 4.550 0.006 0.000 0.330 121 Y C 0.102 176.043 175.900 0.067 0.000 1.186 121 Y CA -1.006 57.153 58.100 0.099 0.000 1.467 121 Y CB 0.301 38.800 38.460 0.066 0.000 1.262 121 Y HN 0.096 nan 8.280 nan 0.000 0.550 122 R N 4.943 125.019 120.500 -0.707 0.000 2.451 122 R HA 0.169 4.514 4.340 0.007 0.000 0.307 122 R C -1.513 174.302 176.300 -0.809 0.000 0.965 122 R CA -1.018 54.706 56.100 -0.627 0.000 0.865 122 R CB 1.156 31.316 30.300 -0.234 0.000 1.174 122 R HN 0.627 nan 8.270 nan 0.000 0.455 123 D N 3.456 123.421 120.400 -0.726 0.000 2.317 123 D HA 0.075 4.719 4.640 0.007 0.000 0.252 123 D C 0.715 176.949 176.300 -0.110 0.000 1.174 123 D CA -0.188 53.626 54.000 -0.309 0.000 0.866 123 D CB 1.149 41.903 40.800 -0.077 0.000 1.127 123 D HN 0.489 nan 8.370 nan 0.000 0.467 124 L N 3.626 124.835 121.223 -0.023 0.000 2.591 124 L HA 0.168 4.512 4.340 0.007 0.000 0.228 124 L C 1.030 177.914 176.870 0.022 0.000 1.133 124 L CA -0.083 54.760 54.840 0.004 0.000 0.880 124 L CB -0.224 41.853 42.059 0.031 0.000 1.033 124 L HN 0.504 nan 8.230 nan 0.000 0.450 125 R N 0.341 120.862 120.500 0.035 0.000 3.525 125 R HA -0.193 4.151 4.340 0.007 0.000 0.276 125 R C 0.067 176.392 176.300 0.042 0.000 1.116 125 R CA 0.704 56.827 56.100 0.038 0.000 0.745 125 R CB -1.729 28.584 30.300 0.022 0.000 1.185 125 R HN 0.290 nan 8.270 nan 0.000 0.454 126 K N 0.156 120.590 120.400 0.056 0.000 2.468 126 K HA 0.493 4.817 4.320 0.007 0.000 0.252 126 K C 0.015 176.661 176.600 0.076 0.000 0.932 126 K CA -0.154 56.167 56.287 0.057 0.000 0.794 126 K CB 1.898 34.431 32.500 0.055 0.000 1.241 126 K HN 0.132 nan 8.250 nan 0.000 0.428 127 G N 1.235 110.077 108.800 0.071 0.000 2.504 127 G HA2 0.515 4.480 3.960 0.007 0.000 0.288 127 G HA3 0.515 4.480 3.960 0.007 0.000 0.288 127 G C -1.271 173.697 174.900 0.112 0.000 1.182 127 G CA -0.520 44.634 45.100 0.091 0.000 0.894 127 G HN 0.405 nan 8.290 nan 0.000 0.521 128 V N 0.615 120.626 119.914 0.162 0.000 2.932 128 V HA 0.704 4.829 4.120 0.007 0.000 0.307 128 V C -2.092 174.117 176.094 0.192 0.000 1.147 128 V CA -0.944 61.463 62.300 0.179 0.000 0.951 128 V CB 1.952 33.920 31.823 0.242 0.000 1.031 128 V HN 0.822 nan 8.190 nan 0.000 0.426 129 Y N 5.100 125.315 120.300 -0.141 0.000 2.373 129 Y HA 0.782 5.335 4.550 0.006 0.000 0.336 129 Y C -1.233 174.303 175.900 -0.607 0.000 0.979 129 Y CA -0.806 57.096 58.100 -0.330 0.000 1.080 129 Y CB 2.186 40.526 38.460 -0.200 0.000 1.190 129 Y HN 0.468 nan 8.280 nan 0.000 0.446 130 V N 9.054 127.974 119.914 -1.656 0.000 2.409 130 V HA 0.446 4.570 4.120 0.007 0.000 0.290 130 V C -2.548 172.529 176.094 -1.694 0.000 1.017 130 V CA -1.551 59.732 62.300 -1.694 0.000 0.841 130 V CB 1.927 32.604 31.823 -1.911 0.000 1.003 130 V HN 0.673 nan 8.190 nan 0.000 0.426 131 P HA 0.398 nan 4.420 nan 0.000 0.284 131 P C -1.122 175.874 177.300 -0.507 0.000 1.459 131 P CA -0.399 62.239 63.100 -0.771 0.000 0.982 131 P CB 0.608 32.009 31.700 -0.498 0.000 1.184 132 Y N 0.741 120.896 120.300 -0.242 0.000 2.289 132 Y HA 0.126 4.680 4.550 0.007 0.000 0.332 132 Y C 2.504 178.377 175.900 -0.044 0.000 1.324 132 Y CA 0.156 58.199 58.100 -0.095 0.000 1.478 132 Y CB -0.205 38.253 38.460 -0.003 0.000 1.378 132 Y HN 0.204 nan 8.280 nan 0.000 0.558 133 T N -0.411 114.249 114.554 0.176 0.000 2.788 133 T HA -0.208 4.146 4.350 0.007 0.000 0.268 133 T C 1.701 176.457 174.700 0.092 0.000 1.044 133 T CA 1.760 63.911 62.100 0.086 0.000 1.139 133 T CB -0.124 68.775 68.868 0.050 0.000 0.867 133 T HN 0.536 nan 8.240 nan 0.000 0.454 134 Q N 0.874 120.752 119.800 0.129 0.000 2.089 134 Q HA 0.247 4.591 4.340 0.007 0.000 0.195 134 Q C 0.981 177.070 176.000 0.148 0.000 0.963 134 Q CA 1.204 57.075 55.803 0.114 0.000 0.834 134 Q CB -0.219 28.572 28.738 0.088 0.000 0.906 134 Q HN 0.489 nan 8.270 nan 0.000 0.452 135 G N -0.786 108.151 108.800 0.228 0.000 2.870 135 G HA2 0.605 4.570 3.960 0.007 0.000 0.299 135 G HA3 0.605 4.570 3.960 0.007 0.000 0.299 135 G C -1.655 173.389 174.900 0.241 0.000 1.324 135 G CA -0.448 44.798 45.100 0.244 0.000 0.808 135 G HN 0.211 nan 8.290 nan 0.000 0.535 136 K N -1.161 119.344 120.400 0.174 0.000 2.551 136 K HA 0.635 4.959 4.320 0.007 0.000 0.269 136 K C -1.448 175.129 176.600 -0.039 0.000 0.949 136 K CA -1.050 55.189 56.287 -0.080 0.000 0.849 136 K CB 2.443 34.902 32.500 -0.069 0.000 1.411 136 K HN 0.921 nan 8.250 nan 0.000 0.432 137 W N 0.550 121.716 121.300 -0.223 0.000 3.107 137 W HA 0.556 5.219 4.660 0.004 0.000 0.331 137 W C -1.542 174.932 176.519 -0.075 0.000 1.204 137 W CA -0.684 56.531 57.345 -0.216 0.000 1.184 137 W CB 1.227 30.370 29.460 -0.528 0.000 1.421 137 W HN 0.628 nan 8.180 nan 0.000 0.544 138 E N 0.839 121.329 120.200 0.483 0.000 2.266 138 E HA 0.675 5.030 4.350 0.007 0.000 0.268 138 E C -0.210 176.637 176.600 0.411 0.000 0.879 138 E CA -0.673 55.986 56.400 0.431 0.000 0.762 138 E CB 2.726 32.580 29.700 0.257 0.000 1.199 138 E HN 0.692 nan 8.360 nan 0.000 0.422 139 G N 1.465 110.497 108.800 0.387 0.000 2.749 139 G HA2 0.428 4.392 3.960 0.007 0.000 0.300 139 G HA3 0.428 4.392 3.960 0.007 0.000 0.300 139 G C -1.328 173.670 174.900 0.164 0.000 1.352 139 G CA -0.661 44.563 45.100 0.207 0.000 0.789 139 G HN 0.399 nan 8.290 nan 0.000 0.509 140 E N 0.129 120.394 120.200 0.108 0.000 2.176 140 E HA 0.415 4.770 4.350 0.007 0.000 0.267 140 E C -0.543 176.134 176.600 0.129 0.000 0.893 140 E CA -0.508 55.959 56.400 0.111 0.000 0.761 140 E CB 2.527 32.281 29.700 0.089 0.000 1.133 140 E HN 0.246 nan 8.360 nan 0.000 0.409 141 L N 2.358 123.661 121.223 0.133 0.000 2.397 141 L HA 0.563 4.907 4.340 0.007 0.000 0.271 141 L C 0.733 177.692 176.870 0.148 0.000 1.148 141 L CA 0.065 54.985 54.840 0.134 0.000 0.825 141 L CB 0.700 42.827 42.059 0.115 0.000 1.117 141 L HN 0.705 nan 8.230 nan 0.000 0.456 142 G N 0.810 109.709 108.800 0.165 0.000 2.554 142 G HA2 0.614 4.578 3.960 0.007 0.000 0.306 142 G HA3 0.614 4.578 3.960 0.007 0.000 0.306 142 G C -1.229 173.756 174.900 0.142 0.000 1.320 142 G CA -0.065 45.122 45.100 0.145 0.000 0.800 142 G HN 0.583 nan 8.290 nan 0.000 0.481 143 T N -2.192 112.419 114.554 0.095 0.000 2.883 143 T HA 0.779 5.134 4.350 0.007 0.000 0.296 143 T C -1.455 173.345 174.700 0.168 0.000 1.117 143 T CA -0.571 61.604 62.100 0.124 0.000 1.006 143 T CB 2.940 71.847 68.868 0.066 0.000 1.191 143 T HN 0.789 nan 8.240 nan 0.000 0.508 144 D N -0.429 120.078 120.400 0.180 0.000 2.738 144 D HA 0.294 4.938 4.640 0.007 0.000 0.308 144 D C -1.236 175.154 176.300 0.150 0.000 1.311 144 D CA -0.680 53.437 54.000 0.196 0.000 0.799 144 D CB 1.357 42.347 40.800 0.316 0.000 1.332 144 D HN 0.707 nan 8.370 nan 0.000 0.441 145 L N 1.032 122.332 121.223 0.129 0.000 2.331 145 L HA 0.528 4.873 4.340 0.007 0.000 0.278 145 L C -0.166 176.767 176.870 0.107 0.000 1.106 145 L CA -0.633 54.268 54.840 0.101 0.000 0.824 145 L CB 1.173 43.279 42.059 0.077 0.000 1.142 145 L HN 0.100 nan 8.230 nan 0.000 0.443 146 V N 2.171 122.157 119.914 0.121 0.000 2.656 146 V HA 0.587 4.711 4.120 0.007 0.000 0.307 146 V C -0.210 175.946 176.094 0.102 0.000 1.051 146 V CA -0.425 61.950 62.300 0.125 0.000 0.893 146 V CB 2.043 33.986 31.823 0.200 0.000 0.999 146 V HN 0.841 nan 8.190 nan 0.000 0.426 147 S N 3.594 119.324 115.700 0.050 0.000 2.627 147 S HA 0.744 5.219 4.470 0.007 0.000 0.283 147 S C -0.866 173.731 174.600 -0.005 0.000 1.127 147 S CA -0.592 57.629 58.200 0.035 0.000 0.863 147 S CB 2.033 65.244 63.200 0.019 0.000 1.121 147 S HN 0.556 nan 8.310 nan 0.000 0.479 148 I N 2.414 122.985 120.570 0.000 0.000 2.420 148 I HA 0.282 4.456 4.170 0.007 0.000 0.282 148 I C -2.095 174.001 176.117 -0.035 0.000 1.019 148 I CA -2.169 59.120 61.300 -0.018 0.000 1.130 148 I CB 1.976 39.977 38.000 0.002 0.000 1.262 148 I HN 0.383 nan 8.210 nan 0.000 0.454 149 P HA -0.181 nan 4.420 nan 0.000 0.216 149 P C 0.385 177.469 177.300 -0.360 0.000 1.157 149 P CA 1.531 64.485 63.100 -0.244 0.000 0.880 149 P CB 0.076 31.588 31.700 -0.314 0.000 0.791 150 H N -1.114 117.979 119.070 0.039 0.000 2.423 150 H HA 0.543 5.104 4.556 0.008 0.000 0.227 150 H C 0.878 176.238 175.328 0.052 0.000 1.596 150 H CA 0.049 56.124 56.048 0.045 0.000 1.207 150 H CB -0.105 29.682 29.762 0.042 0.000 1.595 150 H HN 0.117 nan 8.280 nan 0.000 0.534 151 G N 1.101 109.960 108.800 0.098 0.000 2.871 151 G HA2 0.236 4.201 3.960 0.007 0.000 0.282 151 G HA3 0.236 4.201 3.960 0.007 0.000 0.282 151 G C -2.839 172.118 174.900 0.095 0.000 1.212 151 G CA -1.101 44.061 45.100 0.102 0.000 0.812 151 G HN -0.023 nan 8.290 nan 0.000 0.547 152 P HA 0.127 nan 4.420 nan 0.000 0.271 152 P C -0.745 176.588 177.300 0.055 0.000 1.216 152 P CA -0.194 62.958 63.100 0.086 0.000 0.771 152 P CB 0.752 32.498 31.700 0.077 0.000 0.864 153 N N 2.488 121.217 118.700 0.050 0.000 2.971 153 N HA 0.172 4.916 4.740 0.007 0.000 0.294 153 N C 0.068 175.594 175.510 0.027 0.000 1.210 153 N CA 0.154 53.223 53.050 0.031 0.000 1.157 153 N CB -0.201 38.301 38.487 0.027 0.000 1.450 153 N HN 0.317 nan 8.380 nan 0.000 0.527 154 V N -1.937 117.991 119.914 0.023 0.000 3.049 154 V HA 0.655 4.780 4.120 0.007 0.000 0.309 154 V C -0.190 175.911 176.094 0.013 0.000 1.148 154 V CA -0.721 61.587 62.300 0.014 0.000 0.990 154 V CB 2.227 34.051 31.823 0.002 0.000 1.039 154 V HN 0.075 nan 8.190 nan 0.000 0.430 155 T N 2.801 117.360 114.554 0.008 0.000 2.824 155 T HA 0.783 5.137 4.350 0.007 0.000 0.282 155 T C -0.448 174.251 174.700 -0.002 0.000 0.993 155 T CA -0.324 61.786 62.100 0.017 0.000 0.967 155 T CB 1.440 70.322 68.868 0.022 0.000 0.960 155 T HN 1.617 nan 8.240 nan 0.000 0.441 156 V N 1.236 121.154 119.914 0.007 0.000 2.876 156 V HA 0.724 4.848 4.120 0.007 0.000 0.312 156 V C -0.440 175.662 176.094 0.014 0.000 1.085 156 V CA -1.493 60.787 62.300 -0.034 0.000 0.945 156 V CB 1.978 33.711 31.823 -0.151 0.000 1.017 156 V HN 0.851 nan 8.190 nan 0.000 0.428 157 R N 2.390 122.889 120.500 -0.002 0.000 2.202 157 R HA 0.787 5.132 4.340 0.007 0.000 0.334 157 R C -0.282 176.041 176.300 0.040 0.000 1.036 157 R CA 0.312 56.435 56.100 0.037 0.000 0.878 157 R CB 0.875 31.191 30.300 0.027 0.000 1.067 157 R HN 1.237 nan 8.270 nan 0.000 0.457 158 A N 4.162 127.053 122.820 0.118 0.000 2.423 158 A HA 0.430 4.754 4.320 0.007 0.000 0.304 158 A C -0.990 176.727 177.584 0.221 0.000 1.104 158 A CA -1.075 51.064 52.037 0.169 0.000 0.757 158 A CB 1.282 20.466 19.000 0.308 0.000 1.313 158 A HN 0.790 nan 8.150 nan 0.000 0.423 159 N N 0.490 119.321 118.700 0.218 0.000 2.492 159 N HA 0.348 5.092 4.740 0.007 0.000 0.262 159 N C -0.905 174.769 175.510 0.274 0.000 1.202 159 N CA 0.658 53.832 53.050 0.207 0.000 0.926 159 N CB 0.654 39.244 38.487 0.171 0.000 1.078 159 N HN 0.511 nan 8.380 nan 0.000 0.454 160 I N 0.928 121.601 120.570 0.172 0.000 2.499 160 I HA 0.301 4.475 4.170 0.007 0.000 0.288 160 I C -0.329 175.791 176.117 0.005 0.000 1.048 160 I CA -0.979 60.329 61.300 0.012 0.000 1.062 160 I CB 1.908 39.873 38.000 -0.059 0.000 1.238 160 I HN 0.372 nan 8.210 nan 0.000 0.426 161 A N 5.133 127.884 122.820 -0.115 0.000 2.269 161 A HA 0.761 5.085 4.320 0.007 0.000 0.302 161 A C 0.214 177.670 177.584 -0.213 0.000 1.266 161 A CA -0.417 51.558 52.037 -0.105 0.000 0.894 161 A CB 0.537 19.453 19.000 -0.140 0.000 1.147 161 A HN 0.797 nan 8.150 nan 0.000 0.537 162 A N 4.103 126.893 122.820 -0.049 0.000 2.343 162 A HA 0.538 4.863 4.320 0.007 0.000 0.305 162 A C 0.111 177.645 177.584 -0.085 0.000 1.308 162 A CA -0.354 51.671 52.037 -0.020 0.000 0.949 162 A CB -0.428 18.599 19.000 0.045 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.448 123.918 120.570 -0.167 0.000 2.505 163 I HA 0.042 4.216 4.170 0.007 0.000 0.287 163 I C 1.511 177.630 176.117 0.003 0.000 1.104 163 I CA 0.428 61.652 61.300 -0.127 0.000 1.387 163 I CB 0.884 38.760 38.000 -0.206 0.000 1.404 163 I HN 0.833 nan 8.210 nan 0.000 0.528 164 T N 1.117 115.699 114.554 0.046 0.000 2.971 164 T HA 0.295 4.649 4.350 0.007 0.000 0.252 164 T C 0.433 175.180 174.700 0.078 0.000 1.022 164 T CA -0.145 61.975 62.100 0.034 0.000 0.980 164 T CB 0.300 69.180 68.868 0.020 0.000 1.044 164 T HN 0.580 nan 8.240 nan 0.000 0.501 165 E N 1.082 121.364 120.200 0.137 0.000 2.321 165 E HA 0.574 4.928 4.350 0.007 0.000 0.278 165 E C -1.477 175.254 176.600 0.217 0.000 0.902 165 E CA -0.807 55.689 56.400 0.161 0.000 0.758 165 E CB 2.397 32.172 29.700 0.124 0.000 1.213 165 E HN 0.380 nan 8.360 nan 0.000 0.426 166 S N 1.385 117.226 115.700 0.236 0.000 2.550 166 S HA 0.614 5.089 4.470 0.007 0.000 0.270 166 S C -1.594 173.146 174.600 0.234 0.000 1.145 166 S CA -0.986 57.357 58.200 0.237 0.000 0.852 166 S CB 2.307 65.628 63.200 0.202 0.000 1.119 166 S HN 0.439 nan 8.310 nan 0.000 0.465 167 D N 0.575 121.106 120.400 0.217 0.000 2.575 167 D HA 0.386 5.031 4.640 0.007 0.000 0.250 167 D C -0.598 175.829 176.300 0.211 0.000 1.279 167 D CA -0.394 53.722 54.000 0.193 0.000 0.925 167 D CB 0.787 41.675 40.800 0.148 0.000 1.261 167 D HN 0.745 nan 8.370 nan 0.000 0.567 168 K N 1.941 122.470 120.400 0.216 0.000 3.160 168 K HA -0.256 4.068 4.320 0.007 0.000 0.280 168 K C 0.302 177.038 176.600 0.226 0.000 1.154 168 K CA 0.625 57.035 56.287 0.205 0.000 0.822 168 K CB -1.478 31.119 32.500 0.161 0.000 1.239 168 K HN 0.404 nan 8.250 nan 0.000 0.489 169 F N 0.515 120.495 119.950 0.051 0.000 2.202 169 F HA 0.239 4.771 4.527 0.009 0.000 0.279 169 F C 0.770 176.529 175.800 -0.069 0.000 1.077 169 F CA 0.168 58.142 58.000 -0.043 0.000 1.193 169 F CB 0.136 39.029 39.000 -0.179 0.000 1.090 169 F HN -0.054 nan 8.300 nan 0.000 0.516 170 F N 2.193 122.097 119.950 -0.076 0.000 2.572 170 F HA 0.170 4.701 4.527 0.005 0.000 0.370 170 F C 0.132 175.830 175.800 -0.171 0.000 1.103 170 F CA 0.055 57.831 58.000 -0.374 0.000 1.286 170 F CB 0.030 38.800 39.000 -0.384 0.000 1.105 170 F HN -0.192 nan 8.300 nan 0.000 0.583 171 I N 3.201 123.577 120.570 -0.323 0.000 2.339 171 I HA 0.105 4.280 4.170 0.007 0.000 0.290 171 I C 0.152 175.982 176.117 -0.478 0.000 0.994 171 I CA -0.571 60.549 61.300 -0.300 0.000 1.191 171 I CB 1.181 38.989 38.000 -0.320 0.000 1.343 171 I HN 0.613 nan 8.210 nan 0.000 0.458 172 N N 5.067 123.266 118.700 -0.836 0.000 2.411 172 N HA 0.016 4.760 4.740 0.007 0.000 0.265 172 N C 1.072 176.265 175.510 -0.528 0.000 1.266 172 N CA 0.992 53.369 53.050 -1.122 0.000 0.889 172 N CB 0.409 37.949 38.487 -1.578 0.000 1.069 172 N HN 0.999 nan 8.380 nan 0.000 0.476 173 G N 1.850 110.424 108.800 -0.376 0.000 2.176 173 G HA2 -0.348 3.616 3.960 0.007 0.000 0.253 173 G HA3 -0.348 3.616 3.960 0.007 0.000 0.253 173 G C 0.903 175.675 174.900 -0.213 0.000 0.979 173 G CA 0.555 45.513 45.100 -0.238 0.000 0.641 173 G HN 0.776 nan 8.290 nan 0.000 0.530 174 S N 0.095 115.596 115.700 -0.331 0.000 2.447 174 S HA -0.008 4.467 4.470 0.007 0.000 0.233 174 S C 1.376 175.832 174.600 -0.241 0.000 1.006 174 S CA 1.358 59.368 58.200 -0.315 0.000 0.957 174 S CB -0.225 62.527 63.200 -0.746 0.000 0.773 174 S HN 1.763 nan 8.310 nan 0.000 0.507 175 N N 0.377 118.893 118.700 -0.306 0.000 2.878 175 N HA -0.129 4.616 4.740 0.007 0.000 0.247 175 N C -0.362 174.883 175.510 -0.442 0.000 1.021 175 N CA 1.421 54.319 53.050 -0.254 0.000 0.873 175 N CB -1.940 36.476 38.487 -0.118 0.000 1.128 175 N HN 0.891 nan 8.380 nan 0.000 0.571 176 W N -0.350 120.697 121.300 -0.423 0.000 2.606 176 W HA 0.697 5.360 4.660 0.006 0.000 0.332 176 W C -0.019 176.392 176.519 -0.180 0.000 1.052 176 W CA -0.654 56.459 57.345 -0.387 0.000 1.223 176 W CB 0.692 29.968 29.460 -0.306 0.000 1.383 176 W HN -0.085 nan 8.180 nan 0.000 0.524 177 E N 2.028 122.345 120.200 0.194 0.000 2.526 177 E HA 0.349 4.703 4.350 0.007 0.000 0.208 177 E C 0.637 177.469 176.600 0.387 0.000 0.997 177 E CA 0.075 56.544 56.400 0.115 0.000 0.961 177 E CB 1.213 30.869 29.700 -0.075 0.000 1.030 177 E HN 0.669 nan 8.360 nan 0.000 0.483 178 G N -0.118 108.989 108.800 0.512 0.000 2.548 178 G HA2 0.584 4.548 3.960 0.007 0.000 0.301 178 G HA3 0.584 4.548 3.960 0.007 0.000 0.301 178 G C -1.736 173.269 174.900 0.176 0.000 1.349 178 G CA -0.718 44.593 45.100 0.351 0.000 0.792 178 G HN 0.069 nan 8.290 nan 0.000 0.481 179 I N -0.325 120.313 120.570 0.112 0.000 2.619 179 I HA 0.646 4.821 4.170 0.007 0.000 0.292 179 I C -1.628 174.582 176.117 0.156 0.000 1.100 179 I CA -1.195 60.123 61.300 0.030 0.000 1.043 179 I CB 2.090 40.169 38.000 0.131 0.000 1.239 179 I HN 0.464 nan 8.210 nan 0.000 0.420 180 L N 7.837 129.092 121.223 0.053 0.000 2.313 180 L HA 0.611 4.955 4.340 0.007 0.000 0.273 180 L C 0.029 176.898 176.870 -0.002 0.000 1.028 180 L CA -0.085 54.774 54.840 0.031 0.000 0.871 180 L CB 0.892 42.831 42.059 -0.199 0.000 1.242 180 L HN 0.629 nan 8.230 nan 0.000 0.434 181 G N 5.234 114.096 108.800 0.104 0.000 2.372 181 G HA2 0.336 4.300 3.960 0.007 0.000 0.286 181 G HA3 0.336 4.300 3.960 0.007 0.000 0.286 181 G C 0.554 175.469 174.900 0.025 0.000 1.153 181 G CA -0.383 44.770 45.100 0.088 0.000 0.985 181 G HN 0.742 nan 8.290 nan 0.000 0.429 182 L N 1.908 123.098 121.223 -0.056 0.000 2.592 182 L HA 0.213 4.557 4.340 0.007 0.000 0.227 182 L C 1.958 178.812 176.870 -0.028 0.000 1.127 182 L CA -0.098 54.662 54.840 -0.134 0.000 0.884 182 L CB -0.176 41.603 42.059 -0.467 0.000 1.065 182 L HN 0.577 nan 8.230 nan 0.000 0.457 183 A N -0.870 121.917 122.820 -0.055 0.000 2.275 183 A HA 0.372 4.696 4.320 0.007 0.000 0.282 183 A C -0.598 176.770 177.584 -0.360 0.000 1.275 183 A CA -0.231 51.597 52.037 -0.348 0.000 0.842 183 A CB -0.014 18.843 19.000 -0.239 0.000 1.280 183 A HN 0.093 nan 8.150 nan 0.000 0.508 184 Y N -1.440 118.751 120.300 -0.182 0.000 2.300 184 Y HA 0.381 4.935 4.550 0.007 0.000 0.328 184 Y C 1.655 177.539 175.900 -0.027 0.000 1.270 184 Y CA 0.295 58.356 58.100 -0.066 0.000 1.352 184 Y CB 0.764 39.191 38.460 -0.056 0.000 1.286 184 Y HN 0.659 nan 8.280 nan 0.000 0.536 185 A N 0.882 123.816 122.820 0.190 0.000 2.024 185 A HA -0.235 4.089 4.320 0.007 0.000 0.220 185 A C 1.979 179.611 177.584 0.079 0.000 1.164 185 A CA 1.827 53.929 52.037 0.110 0.000 0.643 185 A CB -0.750 18.311 19.000 0.101 0.000 0.806 185 A HN 0.956 nan 8.150 nan 0.000 0.451 186 E N 0.177 120.435 120.200 0.097 0.000 2.267 186 E HA -0.176 4.178 4.350 0.007 0.000 0.197 186 E C 1.497 178.129 176.600 0.053 0.000 0.998 186 E CA 1.458 57.899 56.400 0.070 0.000 0.830 186 E CB -0.231 29.519 29.700 0.083 0.000 0.751 186 E HN 0.860 nan 8.360 nan 0.000 0.491 187 I N -2.960 117.614 120.570 0.007 0.000 4.025 187 I HA 0.404 4.578 4.170 0.007 0.000 0.336 187 I C 0.529 176.608 176.117 -0.064 0.000 1.390 187 I CA -0.597 60.657 61.300 -0.077 0.000 1.099 187 I CB 0.459 38.268 38.000 -0.317 0.000 1.049 187 I HN -0.111 nan 8.210 nan 0.000 0.394 188 A N 2.141 124.953 122.820 -0.012 0.000 2.407 188 A HA 0.561 4.885 4.320 0.007 0.000 0.248 188 A C 0.090 177.666 177.584 -0.013 0.000 1.082 188 A CA -0.262 51.779 52.037 0.007 0.000 0.785 188 A CB 0.374 19.404 19.000 0.050 0.000 1.020 188 A HN 0.327 nan 8.150 nan 0.000 0.489 189 R N 1.783 122.265 120.500 -0.029 0.000 2.540 189 R HA 0.353 4.697 4.340 0.007 0.000 0.287 189 R C -2.260 174.053 176.300 0.020 0.000 0.980 189 R CA -2.274 53.797 56.100 -0.049 0.000 0.966 189 R CB 0.482 30.680 30.300 -0.169 0.000 1.106 189 R HN 0.394 nan 8.270 nan 0.000 0.480 190 P HA -0.109 nan 4.420 nan 0.000 0.221 190 P C -0.659 176.646 177.300 0.008 0.000 1.150 190 P CA 1.341 64.450 63.100 0.014 0.000 0.800 190 P CB 0.405 32.125 31.700 0.034 0.000 0.787 191 D N -4.136 116.274 120.400 0.017 0.000 2.713 191 D HA 0.041 4.686 4.640 0.007 0.000 0.306 191 D C -0.377 175.938 176.300 0.025 0.000 1.299 191 D CA -0.662 53.347 54.000 0.016 0.000 0.823 191 D CB -0.433 40.377 40.800 0.016 0.000 1.353 191 D HN -0.246 nan 8.370 nan 0.000 0.447 192 D N -0.888 119.526 120.400 0.023 0.000 2.392 192 D HA -0.099 4.545 4.640 0.007 0.000 0.228 192 D C 1.186 177.507 176.300 0.036 0.000 1.003 192 D CA 1.004 55.023 54.000 0.032 0.000 0.917 192 D CB -0.446 40.371 40.800 0.027 0.000 0.890 192 D HN 0.294 nan 8.370 nan 0.000 0.532 193 S N -0.754 114.965 115.700 0.033 0.000 2.528 193 S HA 0.016 4.490 4.470 0.007 0.000 0.219 193 S C 0.790 175.416 174.600 0.043 0.000 0.985 193 S CA -0.608 57.612 58.200 0.033 0.000 0.914 193 S CB -0.381 62.835 63.200 0.026 0.000 0.776 193 S HN 0.223 nan 8.310 nan 0.000 0.526 194 L N 3.454 124.709 121.223 0.053 0.000 2.334 194 L HA 0.378 4.722 4.340 0.007 0.000 0.286 194 L C 0.172 177.089 176.870 0.078 0.000 1.108 194 L CA -0.325 54.557 54.840 0.070 0.000 0.875 194 L CB 0.053 42.162 42.059 0.083 0.000 1.246 194 L HN 0.274 nan 8.230 nan 0.000 0.439 195 E N 6.437 126.679 120.200 0.070 0.000 2.493 195 E HA 0.061 4.416 4.350 0.007 0.000 0.255 195 E C -2.138 174.518 176.600 0.093 0.000 0.999 195 E CA -1.333 55.108 56.400 0.068 0.000 0.934 195 E CB 0.564 30.289 29.700 0.041 0.000 0.940 195 E HN 0.458 nan 8.360 nan 0.000 0.473 196 P HA -0.047 nan 4.420 nan 0.000 0.272 196 P C -0.080 177.297 177.300 0.127 0.000 1.223 196 P CA -0.094 63.089 63.100 0.138 0.000 0.784 196 P CB 0.370 32.141 31.700 0.118 0.000 0.923 197 F N 2.441 122.409 119.950 0.030 0.000 2.120 197 F HA -0.237 4.293 4.527 0.005 0.000 0.300 197 F C 1.830 177.598 175.800 -0.053 0.000 1.095 197 F CA 1.566 59.529 58.000 -0.063 0.000 1.249 197 F CB -0.562 38.293 39.000 -0.241 0.000 0.995 197 F HN 0.257 nan 8.300 nan 0.000 0.480 198 F N 1.137 121.007 119.950 -0.135 0.000 2.325 198 F HA -0.088 4.444 4.527 0.007 0.000 0.299 198 F C 1.858 177.533 175.800 -0.208 0.000 1.090 198 F CA 1.804 59.670 58.000 -0.223 0.000 1.392 198 F CB -0.523 38.434 39.000 -0.072 0.000 1.053 198 F HN -0.020 nan 8.300 nan 0.000 0.521 199 D N -0.861 119.549 120.400 0.016 0.000 2.144 199 D HA -0.157 4.487 4.640 0.007 0.000 0.200 199 D C 2.333 178.541 176.300 -0.154 0.000 0.978 199 D CA 1.559 55.554 54.000 -0.007 0.000 0.833 199 D CB -0.158 40.678 40.800 0.060 0.000 0.961 199 D HN 0.149 nan 8.370 nan 0.000 0.470 200 S N 0.242 115.800 115.700 -0.237 0.000 2.368 200 S HA -0.097 4.377 4.470 0.007 0.000 0.224 200 S C 1.762 176.128 174.600 -0.391 0.000 1.029 200 S CA 0.267 58.306 58.200 -0.268 0.000 0.988 200 S CB -0.251 62.797 63.200 -0.254 0.000 0.838 200 S HN 0.169 nan 8.310 nan 0.000 0.462 201 L N 2.085 122.917 121.223 -0.651 0.000 2.012 201 L HA -0.068 4.277 4.340 0.007 0.000 0.210 201 L C 2.166 178.749 176.870 -0.478 0.000 1.073 201 L CA 1.721 56.153 54.840 -0.681 0.000 0.748 201 L CB -0.741 40.719 42.059 -0.998 0.000 0.891 201 L HN 0.143 nan 8.230 nan 0.000 0.431 202 V N -0.282 119.348 119.914 -0.472 0.000 2.427 202 V HA -0.255 3.869 4.120 0.007 0.000 0.248 202 V C 2.600 178.578 176.094 -0.194 0.000 1.051 202 V CA 1.980 64.104 62.300 -0.293 0.000 1.048 202 V CB -0.723 30.989 31.823 -0.186 0.000 0.666 202 V HN 0.526 nan 8.190 nan 0.000 0.456 203 K N -0.145 120.150 120.400 -0.174 0.000 2.148 203 K HA -0.158 4.166 4.320 0.007 0.000 0.204 203 K C 2.020 178.530 176.600 -0.150 0.000 1.050 203 K CA 1.338 57.547 56.287 -0.130 0.000 0.942 203 K CB 0.016 32.459 32.500 -0.095 0.000 0.724 203 K HN 0.527 nan 8.250 nan 0.000 0.446 204 Q N 0.012 119.707 119.800 -0.176 0.000 2.408 204 Q HA 0.018 4.362 4.340 0.007 0.000 0.205 204 Q C 0.386 176.281 176.000 -0.175 0.000 0.919 204 Q CA 0.677 56.385 55.803 -0.158 0.000 0.932 204 Q CB 1.076 29.728 28.738 -0.143 0.000 1.058 204 Q HN 0.368 nan 8.270 nan 0.000 0.517 205 T N -4.073 110.356 114.554 -0.208 0.000 2.693 205 T HA 0.280 4.634 4.350 0.007 0.000 0.278 205 T C 0.003 174.539 174.700 -0.274 0.000 0.994 205 T CA -0.722 61.265 62.100 -0.189 0.000 1.033 205 T CB 0.759 69.566 68.868 -0.102 0.000 1.342 205 T HN 0.013 nan 8.240 nan 0.000 0.538 206 H N -1.068 117.977 119.070 -0.041 0.000 2.551 206 H HA 0.474 5.034 4.556 0.008 0.000 0.271 206 H C 0.321 175.643 175.328 -0.010 0.000 0.984 206 H CA -0.208 55.829 56.048 -0.018 0.000 1.164 206 H CB -0.042 29.720 29.762 -0.001 0.000 1.437 206 H HN 0.273 nan 8.280 nan 0.000 0.550 207 V N 3.334 123.272 119.914 0.041 0.000 2.509 207 V HA -0.013 4.112 4.120 0.007 0.000 0.297 207 V C -1.776 174.335 176.094 0.028 0.000 1.014 207 V CA -1.183 61.131 62.300 0.023 0.000 1.127 207 V CB 0.356 32.136 31.823 -0.071 0.000 0.925 207 V HN 0.176 nan 8.190 nan 0.000 0.480 208 P HA -0.018 nan 4.420 nan 0.000 0.265 208 P C 0.040 177.442 177.300 0.169 0.000 1.187 208 P CA 0.082 63.252 63.100 0.117 0.000 0.766 208 P CB 0.247 32.026 31.700 0.130 0.000 0.820 209 N N 3.700 122.512 118.700 0.185 0.000 2.971 209 N HA 0.209 4.953 4.740 0.007 0.000 0.294 209 N C -1.023 174.685 175.510 0.330 0.000 1.210 209 N CA 0.299 53.545 53.050 0.327 0.000 1.157 209 N CB -1.044 37.586 38.487 0.237 0.000 1.450 209 N HN 0.300 nan 8.380 nan 0.000 0.527 210 L N 1.994 123.460 121.223 0.406 0.000 2.643 210 L HA 0.524 4.869 4.340 0.007 0.000 0.256 210 L C -1.860 175.140 176.870 0.217 0.000 0.931 210 L CA -0.900 54.034 54.840 0.158 0.000 0.895 210 L CB 0.914 42.999 42.059 0.043 0.000 1.430 210 L HN 0.181 nan 8.230 nan 0.000 0.419 211 F N 1.547 121.426 119.950 -0.117 0.000 2.626 211 F HA 0.913 5.445 4.527 0.008 0.000 0.311 211 F C -0.947 174.775 175.800 -0.129 0.000 1.088 211 F CA -0.574 57.347 58.000 -0.132 0.000 0.949 211 F CB 1.824 40.685 39.000 -0.232 0.000 1.322 211 F HN 0.445 nan 8.300 nan 0.000 0.461 212 S N 2.034 117.740 115.700 0.011 0.000 2.541 212 S HA 0.853 5.327 4.470 0.007 0.000 0.280 212 S C -1.571 173.057 174.600 0.046 0.000 1.112 212 S CA -0.810 57.291 58.200 -0.166 0.000 0.925 212 S CB 1.770 64.713 63.200 -0.427 0.000 1.067 212 S HN 0.864 nan 8.310 nan 0.000 0.479 213 L N 2.060 123.285 121.223 0.002 0.000 2.356 213 L HA 0.571 4.915 4.340 0.007 0.000 0.277 213 L C -0.370 176.593 176.870 0.155 0.000 0.996 213 L CA -0.439 54.466 54.840 0.108 0.000 0.822 213 L CB 2.056 44.188 42.059 0.121 0.000 1.256 213 L HN 0.806 nan 8.230 nan 0.000 0.413 214 Q N 4.735 124.643 119.800 0.180 0.000 2.456 214 Q HA 0.481 4.825 4.340 0.007 0.000 0.252 214 Q C -1.590 174.365 176.000 -0.076 0.000 1.042 214 Q CA -0.521 55.367 55.803 0.142 0.000 0.766 214 Q CB 1.105 29.901 28.738 0.098 0.000 1.196 214 Q HN 0.622 nan 8.270 nan 0.000 0.504 215 L N 3.262 124.375 121.223 -0.182 0.000 2.276 215 L HA 0.458 4.802 4.340 0.007 0.000 0.286 215 L C -0.625 176.041 176.870 -0.339 0.000 1.061 215 L CA -0.839 53.684 54.840 -0.528 0.000 0.807 215 L CB 1.219 42.852 42.059 -0.709 0.000 1.177 215 L HN 0.671 nan 8.230 nan 0.000 0.429 216 c N 3.278 121.709 118.600 -0.281 0.000 2.225 216 c HA 0.497 5.071 4.570 0.007 0.000 0.323 216 c C 1.053 175.165 174.090 0.038 0.000 1.164 216 c CA -0.978 55.306 56.329 -0.076 0.000 1.565 216 c CB 0.082 42.563 42.510 -0.047 0.000 2.124 216 c HN 0.926 nan 8.230 nan 0.000 0.461 217 G N 1.782 110.598 108.800 0.025 0.000 2.432 217 G HA2 0.453 4.418 3.960 0.007 0.000 0.257 217 G HA3 0.453 4.418 3.960 0.007 0.000 0.257 217 G C 0.796 175.624 174.900 -0.120 0.000 1.238 217 G CA 0.230 45.344 45.100 0.023 0.000 0.838 217 G HN 0.956 nan 8.290 nan 0.000 0.547 218 A N 0.887 123.551 122.820 -0.261 0.000 2.016 218 A HA 0.415 4.740 4.320 0.007 0.000 0.217 218 A C 2.159 179.333 177.584 -0.683 0.000 1.162 218 A CA 1.579 53.257 52.037 -0.600 0.000 0.662 218 A CB -0.449 17.951 19.000 -0.999 0.000 0.812 218 A HN 2.308 nan 8.150 nan 0.000 0.450 219 G N -2.220 106.365 108.800 -0.358 0.000 2.176 219 G HA2 -0.216 3.748 3.960 0.007 0.000 0.253 219 G HA3 -0.216 3.748 3.960 0.007 0.000 0.253 219 G C 0.111 175.081 174.900 0.117 0.000 0.979 219 G CA 0.472 45.521 45.100 -0.085 0.000 0.641 219 G HN 1.515 nan 8.290 nan 0.000 0.530 220 F N -2.474 117.520 119.950 0.073 0.000 2.686 220 F HA 0.774 5.305 4.527 0.008 0.000 0.311 220 F C -2.983 172.824 175.800 0.012 0.000 1.128 220 F CA -2.943 55.083 58.000 0.043 0.000 0.946 220 F CB 0.322 39.344 39.000 0.036 0.000 1.336 220 F HN -0.064 nan 8.300 nan 0.000 0.457 221 P HA 0.298 nan 4.420 nan 0.000 0.268 221 P C -1.092 176.306 177.300 0.162 0.000 1.204 221 P CA 0.141 63.304 63.100 0.106 0.000 0.768 221 P CB 0.642 32.383 31.700 0.068 0.000 0.842 222 L N 3.422 124.683 121.223 0.065 0.000 2.319 222 L HA 0.363 4.708 4.340 0.007 0.000 0.281 222 L C 0.907 177.800 176.870 0.038 0.000 1.005 222 L CA -0.924 53.957 54.840 0.070 0.000 0.828 222 L CB 1.329 43.397 42.059 0.015 0.000 1.227 222 L HN 0.413 nan 8.230 nan 0.000 0.415 223 N N 1.609 120.335 118.700 0.043 0.000 2.294 223 N HA -0.055 4.689 4.740 0.007 0.000 0.275 223 N C 0.679 176.193 175.510 0.006 0.000 1.291 223 N CA -0.245 52.815 53.050 0.017 0.000 0.933 223 N CB 0.280 38.775 38.487 0.014 0.000 1.096 223 N HN 0.618 nan 8.380 nan 0.000 0.525 224 Q N -1.321 118.475 119.800 -0.006 0.000 2.172 224 Q HA -0.022 4.322 4.340 0.007 0.000 0.200 224 Q C 1.109 177.108 176.000 -0.002 0.000 0.964 224 Q CA 1.206 57.001 55.803 -0.013 0.000 0.855 224 Q CB -0.016 28.704 28.738 -0.030 0.000 0.918 224 Q HN 0.700 nan 8.270 nan 0.000 0.444 225 S N 0.418 116.119 115.700 0.003 0.000 2.439 225 S HA -0.035 4.439 4.470 0.007 0.000 0.224 225 S C 1.422 176.035 174.600 0.021 0.000 1.029 225 S CA 0.625 58.829 58.200 0.008 0.000 0.946 225 S CB 0.037 63.239 63.200 0.003 0.000 0.797 225 S HN 0.407 nan 8.310 nan 0.000 0.504 226 E N 0.798 121.015 120.200 0.029 0.000 2.072 226 E HA -0.068 4.286 4.350 0.007 0.000 0.191 226 E C 1.987 178.611 176.600 0.041 0.000 0.985 226 E CA 0.957 57.384 56.400 0.045 0.000 0.801 226 E CB -0.205 29.537 29.700 0.069 0.000 0.750 226 E HN 0.256 nan 8.360 nan 0.000 0.452 227 V N 1.222 121.155 119.914 0.032 0.000 2.970 227 V HA -0.127 3.998 4.120 0.007 0.000 0.260 227 V C 1.693 177.817 176.094 0.050 0.000 1.100 227 V CA 1.089 63.405 62.300 0.027 0.000 1.122 227 V CB -0.165 31.667 31.823 0.016 0.000 0.721 227 V HN 0.225 nan 8.190 nan 0.000 0.483 228 L N -0.212 121.045 121.223 0.056 0.000 2.375 228 L HA 0.206 4.551 4.340 0.007 0.000 0.215 228 L C 2.329 179.235 176.870 0.060 0.000 1.108 228 L CA 1.073 55.961 54.840 0.079 0.000 0.830 228 L CB -0.433 41.662 42.059 0.061 0.000 0.959 228 L HN 0.375 nan 8.230 nan 0.000 0.457 229 A N -1.490 121.354 122.820 0.041 0.000 2.343 229 A HA 0.126 4.450 4.320 0.007 0.000 0.223 229 A C 1.105 178.703 177.584 0.024 0.000 1.214 229 A CA -0.015 52.041 52.037 0.031 0.000 0.900 229 A CB 0.166 19.182 19.000 0.028 0.000 0.942 229 A HN 0.186 nan 8.150 nan 0.000 0.507 230 S N 0.200 115.914 115.700 0.023 0.000 2.562 230 S HA 0.452 4.926 4.470 0.007 0.000 0.275 230 S C -0.161 174.436 174.600 -0.005 0.000 1.281 230 S CA -0.345 57.864 58.200 0.015 0.000 1.045 230 S CB 0.809 64.021 63.200 0.019 0.000 0.962 230 S HN 0.207 nan 8.310 nan 0.000 0.503 231 V N 5.212 125.122 119.914 -0.007 0.000 2.427 231 V HA 0.332 4.456 4.120 0.007 0.000 0.268 231 V C 1.453 177.545 176.094 -0.003 0.000 1.046 231 V CA 0.363 62.651 62.300 -0.020 0.000 0.970 231 V CB 0.793 32.602 31.823 -0.024 0.000 1.001 231 V HN 1.097 nan 8.190 nan 0.000 0.476 232 G N 2.906 111.712 108.800 0.011 0.000 3.088 232 G HA2 0.558 4.522 3.960 0.007 0.000 0.217 232 G HA3 0.558 4.522 3.960 0.007 0.000 0.217 232 G C 0.556 175.492 174.900 0.060 0.000 1.159 232 G CA 0.548 45.723 45.100 0.126 0.000 0.760 232 G HN 1.279 nan 8.290 nan 0.000 0.550 233 G N -1.015 107.772 108.800 -0.021 0.000 2.325 233 G HA2 0.351 4.316 3.960 0.007 0.000 0.285 233 G HA3 0.351 4.316 3.960 0.007 0.000 0.285 233 G C -1.197 173.677 174.900 -0.044 0.000 1.303 233 G CA -0.203 44.856 45.100 -0.069 0.000 0.970 233 G HN 0.660 nan 8.290 nan 0.000 0.490 234 S N -0.289 115.393 115.700 -0.029 0.000 2.547 234 S HA 0.702 5.176 4.470 0.007 0.000 0.281 234 S C -0.434 174.195 174.600 0.048 0.000 1.118 234 S CA -0.430 57.779 58.200 0.014 0.000 0.947 234 S CB 1.678 64.896 63.200 0.029 0.000 1.053 234 S HN 0.871 nan 8.310 nan 0.000 0.482 235 M N 4.791 124.419 119.600 0.048 0.000 2.043 235 M HA 0.492 4.976 4.480 0.007 0.000 0.322 235 M C -1.771 174.577 176.300 0.079 0.000 0.962 235 M CA -0.671 54.666 55.300 0.062 0.000 0.927 235 M CB 0.240 32.846 32.600 0.010 0.000 1.466 235 M HN 0.445 nan 8.290 nan 0.000 0.412 236 I N 6.524 127.149 120.570 0.092 0.000 2.297 236 I HA 0.279 4.453 4.170 0.007 0.000 0.291 236 I C -0.105 176.022 176.117 0.018 0.000 1.033 236 I CA -0.551 60.757 61.300 0.012 0.000 1.253 236 I CB 0.632 38.586 38.000 -0.077 0.000 1.396 236 I HN 0.610 nan 8.210 nan 0.000 0.476 237 I N 5.510 126.113 120.570 0.054 0.000 2.337 237 I HA 0.283 4.458 4.170 0.007 0.000 0.291 237 I C 1.289 177.456 176.117 0.083 0.000 1.046 237 I CA 0.163 61.560 61.300 0.162 0.000 1.324 237 I CB 0.399 38.505 38.000 0.176 0.000 1.409 237 I HN 0.897 nan 8.210 nan 0.000 0.494 238 G N 4.431 113.323 108.800 0.153 0.000 2.141 238 G HA2 -0.099 3.865 3.960 0.007 0.000 0.242 238 G HA3 -0.099 3.865 3.960 0.007 0.000 0.242 238 G C 0.372 175.223 174.900 -0.082 0.000 0.982 238 G CA -0.048 45.109 45.100 0.096 0.000 0.662 238 G HN 1.184 nan 8.290 nan 0.000 0.527 239 G N -1.299 107.280 108.800 -0.369 0.000 2.488 239 G HA2 0.619 4.583 3.960 0.007 0.000 0.301 239 G HA3 0.619 4.583 3.960 0.007 0.000 0.301 239 G C -1.412 173.195 174.900 -0.488 0.000 1.339 239 G CA -0.574 44.178 45.100 -0.580 0.000 0.803 239 G HN 0.737 nan 8.290 nan 0.000 0.482 240 I N 1.266 121.689 120.570 -0.246 0.000 2.418 240 I HA 0.294 4.468 4.170 0.007 0.000 0.287 240 I C -1.191 174.944 176.117 0.030 0.000 1.008 240 I CA -0.647 60.628 61.300 -0.042 0.000 1.104 240 I CB 2.057 40.045 38.000 -0.021 0.000 1.264 240 I HN 0.342 nan 8.210 nan 0.000 0.438 241 D N 5.856 126.349 120.400 0.155 0.000 2.329 241 D HA 0.152 4.797 4.640 0.007 0.000 0.232 241 D C 0.930 177.231 176.300 0.001 0.000 1.088 241 D CA -0.248 53.827 54.000 0.125 0.000 0.835 241 D CB 0.889 41.791 40.800 0.169 0.000 1.078 241 D HN 0.489 nan 8.370 nan 0.000 0.495 242 H N 1.792 120.969 119.070 0.178 0.000 2.545 242 H HA -0.074 4.487 4.556 0.008 0.000 0.282 242 H C 1.708 176.869 175.328 -0.277 0.000 1.020 242 H CA 0.857 56.872 56.048 -0.054 0.000 1.243 242 H CB 0.183 29.906 29.762 -0.066 0.000 1.377 242 H HN 0.380 nan 8.280 nan 0.000 0.581 243 S N 0.171 115.827 115.700 -0.073 0.000 2.562 243 S HA 0.050 4.524 4.470 0.007 0.000 0.221 243 S C 1.792 176.295 174.600 -0.161 0.000 0.975 243 S CA -0.043 58.090 58.200 -0.111 0.000 0.918 243 S CB -0.321 62.846 63.200 -0.055 0.000 0.772 243 S HN 0.269 nan 8.310 nan 0.000 0.531 244 L N 0.407 121.483 121.223 -0.244 0.000 2.567 244 L HA 0.329 4.673 4.340 0.007 0.000 0.225 244 L C 0.311 177.071 176.870 -0.184 0.000 1.119 244 L CA -0.184 54.452 54.840 -0.340 0.000 0.871 244 L CB -0.346 41.252 42.059 -0.767 0.000 1.036 244 L HN 0.565 nan 8.230 nan 0.000 0.459 245 Y N -2.393 117.784 120.300 -0.205 0.000 2.625 245 Y HA 0.680 5.234 4.550 0.007 0.000 0.338 245 Y C -0.359 175.556 175.900 0.025 0.000 1.123 245 Y CA -1.627 56.454 58.100 -0.032 0.000 1.046 245 Y CB 0.873 39.392 38.460 0.098 0.000 1.299 245 Y HN -0.096 nan 8.280 nan 0.000 0.464 246 T N -0.908 113.735 114.554 0.148 0.000 2.924 246 T HA 0.787 5.141 4.350 0.007 0.000 0.291 246 T C 0.399 175.211 174.700 0.187 0.000 1.045 246 T CA -0.219 61.908 62.100 0.046 0.000 1.015 246 T CB 1.093 69.987 68.868 0.043 0.000 1.103 246 T HN 2.305 nan 8.240 nan 0.000 0.496 247 G N 1.579 110.448 108.800 0.114 0.000 2.598 247 G HA2 -0.077 3.887 3.960 0.007 0.000 0.244 247 G HA3 -0.077 3.887 3.960 0.007 0.000 0.244 247 G C -0.200 174.854 174.900 0.258 0.000 1.302 247 G CA -0.255 44.945 45.100 0.166 0.000 0.903 247 G HN 1.254 nan 8.290 nan 0.000 0.575 248 S N -0.446 115.394 115.700 0.234 0.000 2.617 248 S HA 0.659 5.133 4.470 0.007 0.000 0.283 248 S C 0.444 175.093 174.600 0.083 0.000 1.189 248 S CA -0.581 57.709 58.200 0.151 0.000 1.036 248 S CB 1.371 64.576 63.200 0.009 0.000 1.014 248 S HN 0.635 nan 8.310 nan 0.000 0.522 249 L N 2.162 123.306 121.223 -0.132 0.000 2.305 249 L HA 0.381 4.726 4.340 0.007 0.000 0.281 249 L C -1.104 175.404 176.870 -0.603 0.000 1.085 249 L CA -0.249 54.361 54.840 -0.383 0.000 0.813 249 L CB 0.482 42.228 42.059 -0.523 0.000 1.157 249 L HN 0.637 nan 8.230 nan 0.000 0.436 250 W N 2.615 123.505 121.300 -0.684 0.000 2.587 250 W HA 0.452 5.116 4.660 0.007 0.000 0.324 250 W C -0.707 175.164 176.519 -1.080 0.000 1.040 250 W CA -0.328 56.453 57.345 -0.941 0.000 1.222 250 W CB 0.990 29.584 29.460 -1.444 0.000 1.381 250 W HN 0.205 nan 8.180 nan 0.000 0.483 251 Y N 1.602 121.700 120.300 -0.336 0.000 2.342 251 Y HA 0.525 5.079 4.550 0.007 0.000 0.334 251 Y C 0.659 176.699 175.900 0.234 0.000 1.067 251 Y CA -0.655 57.403 58.100 -0.070 0.000 1.128 251 Y CB 1.922 40.336 38.460 -0.077 0.000 1.200 251 Y HN 0.171 nan 8.280 nan 0.000 0.464 252 T N 4.730 119.592 114.554 0.514 0.000 2.856 252 T HA 0.479 4.833 4.350 0.007 0.000 0.283 252 T C -2.854 172.028 174.700 0.303 0.000 1.008 252 T CA -2.640 59.749 62.100 0.482 0.000 0.997 252 T CB 1.079 70.212 68.868 0.442 0.000 0.992 252 T HN 0.253 nan 8.240 nan 0.000 0.454 253 P HA 0.220 nan 4.420 nan 0.000 0.268 253 P C -0.533 176.876 177.300 0.183 0.000 1.205 253 P CA -0.046 63.159 63.100 0.175 0.000 0.771 253 P CB 0.292 32.079 31.700 0.144 0.000 0.858 254 I N 3.972 124.650 120.570 0.179 0.000 2.363 254 I HA 0.124 4.299 4.170 0.007 0.000 0.292 254 I C 1.958 178.181 176.117 0.177 0.000 1.075 254 I CA 0.025 61.458 61.300 0.221 0.000 1.333 254 I CB 0.545 38.707 38.000 0.270 0.000 1.415 254 I HN 0.459 nan 8.210 nan 0.000 0.502 255 R N 5.851 126.469 120.500 0.195 0.000 2.073 255 R HA -0.015 4.330 4.340 0.007 0.000 0.234 255 R C 0.796 177.174 176.300 0.129 0.000 1.134 255 R CA 1.366 57.563 56.100 0.162 0.000 0.952 255 R CB 0.288 30.702 30.300 0.190 0.000 0.850 255 R HN 0.608 nan 8.270 nan 0.000 0.433 256 R N -0.034 120.579 120.500 0.188 0.000 2.604 256 R HA 0.113 4.457 4.340 0.007 0.000 0.270 256 R C -1.575 174.827 176.300 0.170 0.000 1.052 256 R CA -0.507 55.649 56.100 0.094 0.000 0.902 256 R CB 1.642 31.917 30.300 -0.042 0.000 1.233 256 R HN 0.094 nan 8.270 nan 0.000 0.455 257 E N 4.950 125.086 120.200 -0.107 0.000 1.814 257 E HA 0.082 4.437 4.350 0.007 0.000 0.264 257 E C -0.249 176.276 176.600 -0.125 0.000 1.179 257 E CA -0.023 56.075 56.400 -0.505 0.000 0.972 257 E CB 0.292 29.432 29.700 -0.933 0.000 1.077 257 E HN 0.490 nan 8.360 nan 0.000 0.417 258 W N 1.926 123.173 121.300 -0.089 0.000 4.500 258 W HA 0.152 4.816 4.660 0.006 0.000 0.166 258 W C -0.429 176.057 176.519 -0.055 0.000 3.462 258 W CA -0.276 57.034 57.345 -0.057 0.000 1.183 258 W CB -0.431 28.966 29.460 -0.105 0.000 2.096 258 W HN 0.063 nan 8.180 nan 0.000 0.378 259 Y N 0.778 120.862 120.300 -0.360 0.000 2.282 259 Y HA 0.329 4.884 4.550 0.008 0.000 0.335 259 Y C -0.089 175.722 175.900 -0.149 0.000 1.335 259 Y CA -0.325 57.553 58.100 -0.370 0.000 1.529 259 Y CB 0.026 38.132 38.460 -0.590 0.000 1.429 259 Y HN -0.149 nan 8.280 nan 0.000 0.563 260 Y N 0.874 121.361 120.300 0.310 0.000 2.636 260 Y HA 0.120 4.675 4.550 0.007 0.000 0.341 260 Y C 0.353 176.402 175.900 0.248 0.000 1.169 260 Y CA -0.358 57.944 58.100 0.337 0.000 1.498 260 Y CB -0.207 38.477 38.460 0.373 0.000 1.362 260 Y HN 0.412 nan 8.280 nan 0.000 0.494 261 E N 3.264 123.670 120.200 0.344 0.000 2.259 261 E HA 0.470 4.825 4.350 0.007 0.000 0.281 261 E C -0.792 175.968 176.600 0.267 0.000 1.027 261 E CA -0.596 55.976 56.400 0.286 0.000 0.838 261 E CB 0.841 30.789 29.700 0.413 0.000 1.066 261 E HN 0.443 nan 8.360 nan 0.000 0.401 262 V N 1.631 121.668 119.914 0.205 0.000 3.155 262 V HA 0.645 4.769 4.120 0.007 0.000 0.313 262 V C -0.475 175.699 176.094 0.134 0.000 1.162 262 V CA -1.009 61.394 62.300 0.171 0.000 1.048 262 V CB 1.668 33.584 31.823 0.155 0.000 1.092 262 V HN 0.623 nan 8.190 nan 0.000 0.447 263 I N 1.666 122.297 120.570 0.102 0.000 2.418 263 I HA 0.483 4.657 4.170 0.007 0.000 0.287 263 I C -0.737 175.400 176.117 0.034 0.000 1.008 263 I CA -0.416 60.938 61.300 0.089 0.000 1.104 263 I CB 1.842 39.903 38.000 0.101 0.000 1.264 263 I HN 0.496 nan 8.210 nan 0.000 0.438 264 I N 6.671 127.267 120.570 0.043 0.000 2.342 264 I HA 0.118 4.292 4.170 0.007 0.000 0.291 264 I C 1.137 177.308 176.117 0.090 0.000 1.010 264 I CA -0.260 61.037 61.300 -0.005 0.000 1.308 264 I CB 1.625 39.601 38.000 -0.040 0.000 1.400 264 I HN 0.500 nan 8.210 nan 0.000 0.488 265 V N 2.875 122.814 119.914 0.041 0.000 3.661 265 V HA 0.396 4.520 4.120 0.007 0.000 0.271 265 V C 0.512 176.652 176.094 0.076 0.000 1.315 265 V CA 0.069 62.418 62.300 0.081 0.000 1.072 265 V CB -0.082 31.758 31.823 0.028 0.000 0.830 265 V HN 0.880 nan 8.190 nan 0.000 0.443 266 R N -0.325 120.164 120.500 -0.018 0.000 2.604 266 R HA 0.659 5.004 4.340 0.007 0.000 0.261 266 R C -2.490 173.657 176.300 -0.255 0.000 1.080 266 R CA -0.366 55.646 56.100 -0.148 0.000 0.917 266 R CB 2.577 32.553 30.300 -0.539 0.000 1.252 266 R HN 0.055 nan 8.270 nan 0.000 0.456 267 V N 2.906 122.615 119.914 -0.342 0.000 2.638 267 V HA 0.495 4.619 4.120 0.007 0.000 0.306 267 V C -0.768 175.245 176.094 -0.134 0.000 1.052 267 V CA -0.717 61.385 62.300 -0.330 0.000 0.885 267 V CB 2.000 33.443 31.823 -0.633 0.000 0.999 267 V HN 0.788 nan 8.190 nan 0.000 0.424 268 E N 4.380 124.548 120.200 -0.053 0.000 2.288 268 E HA 0.606 4.961 4.350 0.007 0.000 0.268 268 E C -1.526 175.069 176.600 -0.009 0.000 0.885 268 E CA -0.876 55.514 56.400 -0.016 0.000 0.767 268 E CB 2.829 32.552 29.700 0.038 0.000 1.220 268 E HN 0.354 nan 8.360 nan 0.000 0.427 269 I N 3.036 123.608 120.570 0.003 0.000 2.411 269 I HA 0.189 4.364 4.170 0.007 0.000 0.284 269 I C -0.180 175.964 176.117 0.045 0.000 1.012 269 I CA -0.728 60.589 61.300 0.028 0.000 1.119 269 I CB 0.779 38.789 38.000 0.017 0.000 1.261 269 I HN 0.577 nan 8.210 nan 0.000 0.448 270 N N 5.219 123.961 118.700 0.071 0.000 2.716 270 N HA -0.216 4.529 4.740 0.007 0.000 0.250 270 N C 1.233 176.768 175.510 0.041 0.000 1.033 270 N CA 1.342 54.431 53.050 0.066 0.000 0.727 270 N CB -0.857 37.674 38.487 0.073 0.000 0.950 270 N HN 1.119 nan 8.380 nan 0.000 0.541 271 G N -1.021 107.798 108.800 0.032 0.000 2.245 271 G HA2 -0.388 3.576 3.960 0.007 0.000 0.264 271 G HA3 -0.388 3.576 3.960 0.007 0.000 0.264 271 G C -0.063 174.838 174.900 0.002 0.000 0.985 271 G CA 0.696 45.807 45.100 0.019 0.000 0.625 271 G HN 0.685 nan 8.290 nan 0.000 0.536 272 Q N 1.041 120.843 119.800 0.003 0.000 2.294 272 Q HA 0.426 4.771 4.340 0.007 0.000 0.257 272 Q C -0.418 175.570 176.000 -0.021 0.000 0.955 272 Q CA -0.628 55.169 55.803 -0.010 0.000 0.936 272 Q CB 0.574 29.309 28.738 -0.005 0.000 1.188 272 Q HN 0.235 nan 8.270 nan 0.000 0.420 273 D N 3.659 124.037 120.400 -0.036 0.000 2.487 273 D HA -0.099 4.545 4.640 0.007 0.000 0.243 273 D C 0.635 176.927 176.300 -0.013 0.000 1.154 273 D CA 0.045 54.017 54.000 -0.046 0.000 0.876 273 D CB 0.901 41.663 40.800 -0.064 0.000 1.161 273 D HN 0.620 nan 8.370 nan 0.000 0.478 274 L N 4.412 125.641 121.223 0.011 0.000 2.362 274 L HA -0.008 4.337 4.340 0.007 0.000 0.219 274 L C 1.539 178.448 176.870 0.065 0.000 1.134 274 L CA 1.146 56.014 54.840 0.046 0.000 0.807 274 L CB -0.743 41.363 42.059 0.078 0.000 0.927 274 L HN 0.816 nan 8.230 nan 0.000 0.447 275 K N -0.490 119.949 120.400 0.065 0.000 3.071 275 K HA -0.244 4.080 4.320 0.007 0.000 0.265 275 K C -0.323 176.274 176.600 -0.005 0.000 1.060 275 K CA 0.657 56.958 56.287 0.023 0.000 0.767 275 K CB -1.124 31.371 32.500 -0.009 0.000 1.241 275 K HN 0.416 nan 8.250 nan 0.000 0.486 276 M N 0.689 120.287 119.600 -0.002 0.000 2.444 276 M HA 0.154 4.638 4.480 0.007 0.000 0.319 276 M C 0.304 176.418 176.300 -0.310 0.000 1.183 276 M CA -0.736 54.465 55.300 -0.165 0.000 1.032 276 M CB 0.794 33.263 32.600 -0.218 0.000 1.569 276 M HN 0.077 nan 8.290 nan 0.000 0.468 277 D N 1.367 121.603 120.400 -0.273 0.000 2.472 277 D HA -0.029 4.615 4.640 0.007 0.000 0.248 277 D C 1.066 177.106 176.300 -0.434 0.000 1.174 277 D CA -0.122 53.731 54.000 -0.245 0.000 0.883 277 D CB 0.950 41.649 40.800 -0.168 0.000 1.149 277 D HN 0.862 nan 8.370 nan 0.000 0.488 278 c N 3.586 121.980 118.600 -0.344 0.000 2.409 278 c HA -0.026 4.549 4.570 0.007 0.000 0.288 278 c C 2.156 176.117 174.090 -0.214 0.000 1.395 278 c CA 0.044 56.154 56.329 -0.366 0.000 1.792 278 c CB -0.833 41.676 42.510 -0.001 0.000 1.847 278 c HN 0.690 nan 8.230 nan 0.000 0.534 279 K N 0.790 121.107 120.400 -0.140 0.000 2.288 279 K HA -0.073 4.251 4.320 0.007 0.000 0.201 279 K C 2.004 178.596 176.600 -0.013 0.000 1.048 279 K CA 1.004 57.291 56.287 0.001 0.000 0.956 279 K CB -0.098 32.425 32.500 0.039 0.000 0.746 279 K HN 0.475 nan 8.250 nan 0.000 0.461 280 E N -0.078 120.012 120.200 -0.183 0.000 2.150 280 E HA -0.179 4.176 4.350 0.007 0.000 0.193 280 E C 1.608 178.223 176.600 0.025 0.000 0.985 280 E CA 1.161 57.481 56.400 -0.133 0.000 0.814 280 E CB -0.225 29.333 29.700 -0.238 0.000 0.752 280 E HN 0.553 nan 8.360 nan 0.000 0.466 281 Y N 0.695 121.024 120.300 0.049 0.000 2.497 281 Y HA -0.027 4.527 4.550 0.007 0.000 0.292 281 Y C 1.340 177.269 175.900 0.047 0.000 1.137 281 Y CA 0.261 58.383 58.100 0.037 0.000 1.285 281 Y CB 0.197 38.664 38.460 0.012 0.000 0.991 281 Y HN 0.010 nan 8.280 nan 0.000 0.556 282 N N -1.026 117.800 118.700 0.210 0.000 2.351 282 N HA -0.012 4.733 4.740 0.007 0.000 0.254 282 N C -1.164 174.428 175.510 0.137 0.000 1.241 282 N CA -0.094 53.055 53.050 0.165 0.000 0.883 282 N CB 0.292 38.891 38.487 0.186 0.000 1.202 282 N HN 0.193 nan 8.380 nan 0.000 0.512 283 Y N 3.115 123.376 120.300 -0.066 0.000 2.425 283 Y HA 0.139 4.693 4.550 0.008 0.000 0.347 283 Y C 0.718 176.483 175.900 -0.225 0.000 0.976 283 Y CA -0.996 56.929 58.100 -0.290 0.000 1.190 283 Y CB 0.507 38.776 38.460 -0.319 0.000 1.136 283 Y HN 0.012 nan 8.280 nan 0.000 0.517 284 D N 4.004 123.937 120.400 -0.779 0.000 2.340 284 D HA 0.098 4.742 4.640 0.007 0.000 0.217 284 D C -0.579 175.727 176.300 0.010 0.000 1.081 284 D CA 0.066 53.722 54.000 -0.573 0.000 0.842 284 D CB 0.040 40.547 40.800 -0.488 0.000 0.934 284 D HN 0.634 nan 8.370 nan 0.000 0.511 285 K N -2.344 118.044 120.400 -0.021 0.000 2.685 285 K HA 0.505 4.829 4.320 0.007 0.000 0.290 285 K C -1.681 174.921 176.600 0.004 0.000 1.018 285 K CA -0.842 55.494 56.287 0.081 0.000 0.860 285 K CB 0.801 33.367 32.500 0.109 0.000 1.498 285 K HN -0.182 nan 8.250 nan 0.000 0.390 286 S N 1.222 116.946 115.700 0.042 0.000 2.561 286 S HA 0.645 5.120 4.470 0.007 0.000 0.303 286 S C -0.466 174.142 174.600 0.014 0.000 1.110 286 S CA -0.860 57.351 58.200 0.017 0.000 1.034 286 S CB 0.493 63.725 63.200 0.054 0.000 1.010 286 S HN 0.567 nan 8.310 nan 0.000 0.482 287 I N -0.592 119.960 120.570 -0.030 0.000 2.892 287 I HA 0.784 4.958 4.170 0.007 0.000 0.306 287 I C -1.167 175.008 176.117 0.096 0.000 1.078 287 I CA -1.300 60.009 61.300 0.015 0.000 1.032 287 I CB 1.819 39.729 38.000 -0.150 0.000 1.229 287 I HN 0.233 nan 8.210 nan 0.000 0.435 288 V N 2.901 122.943 119.914 0.212 0.000 2.350 288 V HA 0.365 4.489 4.120 0.007 0.000 0.276 288 V C -0.862 175.390 176.094 0.264 0.000 1.028 288 V CA 0.110 62.558 62.300 0.246 0.000 0.860 288 V CB 0.825 32.816 31.823 0.280 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.453 289 D N 2.978 123.485 120.400 0.178 0.000 2.402 289 D HA 0.225 4.870 4.640 0.007 0.000 0.252 289 D C 1.032 177.396 176.300 0.107 0.000 1.294 289 D CA -0.131 53.952 54.000 0.138 0.000 0.948 289 D CB 1.888 42.736 40.800 0.080 0.000 1.202 289 D HN 0.461 nan 8.370 nan 0.000 0.561 290 S N 1.340 117.095 115.700 0.092 0.000 2.515 290 S HA 0.027 4.501 4.470 0.007 0.000 0.231 290 S C 1.748 176.377 174.600 0.048 0.000 0.987 290 S CA 0.500 58.742 58.200 0.070 0.000 0.936 290 S CB 0.105 63.323 63.200 0.029 0.000 0.766 290 S HN 0.399 nan 8.310 nan 0.000 0.528 291 G N 0.373 109.185 108.800 0.021 0.000 3.088 291 G HA2 0.330 4.294 3.960 0.007 0.000 0.212 291 G HA3 0.330 4.294 3.960 0.007 0.000 0.212 291 G C -0.022 174.873 174.900 -0.007 0.000 1.173 291 G CA -0.086 44.999 45.100 -0.026 0.000 0.779 291 G HN 0.468 nan 8.290 nan 0.000 0.540 292 T N -0.260 114.310 114.554 0.027 0.000 2.848 292 T HA 0.356 4.710 4.350 0.007 0.000 0.285 292 T C 1.202 175.929 174.700 0.045 0.000 0.995 292 T CA -0.408 61.707 62.100 0.026 0.000 0.970 292 T CB 2.059 70.937 68.868 0.018 0.000 0.976 292 T HN -0.042 nan 8.240 nan 0.000 0.441 293 T N 3.029 117.606 114.554 0.039 0.000 2.668 293 T HA -0.035 4.319 4.350 0.007 0.000 0.262 293 T C 1.122 175.848 174.700 0.043 0.000 1.045 293 T CA 1.067 63.198 62.100 0.051 0.000 1.152 293 T CB -0.136 68.754 68.868 0.038 0.000 0.864 293 T HN 0.444 nan 8.240 nan 0.000 0.419 294 N N 1.332 120.040 118.700 0.013 0.000 2.381 294 N HA 0.315 5.060 4.740 0.007 0.000 0.254 294 N C -0.661 174.846 175.510 -0.006 0.000 1.264 294 N CA -0.650 52.394 53.050 -0.011 0.000 0.942 294 N CB 0.201 38.657 38.487 -0.051 0.000 1.190 294 N HN 0.096 nan 8.380 nan 0.000 0.495 295 L N 1.270 122.479 121.223 -0.023 0.000 2.283 295 L HA 0.268 4.612 4.340 0.007 0.000 0.287 295 L C -0.192 176.660 176.870 -0.029 0.000 1.073 295 L CA 0.074 54.906 54.840 -0.012 0.000 0.822 295 L CB -0.233 41.815 42.059 -0.019 0.000 1.186 295 L HN 0.346 nan 8.230 nan 0.000 0.436 296 R N 6.000 126.485 120.500 -0.024 0.000 2.393 296 R HA 0.687 5.031 4.340 0.007 0.000 0.310 296 R C -1.201 175.095 176.300 -0.006 0.000 0.968 296 R CA -0.737 55.339 56.100 -0.039 0.000 0.867 296 R CB 1.414 31.675 30.300 -0.064 0.000 1.124 296 R HN 0.604 nan 8.270 nan 0.000 0.450 297 L N 3.615 124.859 121.223 0.034 0.000 2.354 297 L HA 0.509 4.853 4.340 0.007 0.000 0.269 297 L C -2.330 174.598 176.870 0.096 0.000 1.005 297 L CA -2.709 52.189 54.840 0.096 0.000 0.819 297 L CB 2.258 44.433 42.059 0.193 0.000 1.311 297 L HN 0.250 nan 8.230 nan 0.000 0.423 298 P HA -0.046 nan 4.420 nan 0.000 0.264 298 P C 0.331 177.727 177.300 0.159 0.000 1.183 298 P CA 0.155 63.319 63.100 0.107 0.000 0.763 298 P CB 0.638 32.431 31.700 0.156 0.000 0.807 299 K N 4.057 124.537 120.400 0.133 0.000 2.090 299 K HA -0.305 4.020 4.320 0.007 0.000 0.218 299 K C 1.308 178.028 176.600 0.200 0.000 1.055 299 K CA 2.148 58.533 56.287 0.164 0.000 0.941 299 K CB -0.123 32.446 32.500 0.114 0.000 0.722 299 K HN 0.317 nan 8.250 nan 0.000 0.458 300 K N -0.142 120.343 120.400 0.140 0.000 2.097 300 K HA -0.084 4.240 4.320 0.007 0.000 0.205 300 K C 2.035 178.700 176.600 0.107 0.000 1.050 300 K CA 1.391 57.735 56.287 0.095 0.000 0.938 300 K CB 0.056 32.579 32.500 0.037 0.000 0.718 300 K HN 0.033 nan 8.250 nan 0.000 0.442 301 V N 0.962 120.967 119.914 0.152 0.000 2.453 301 V HA -0.200 3.924 4.120 0.007 0.000 0.247 301 V C 1.918 178.105 176.094 0.154 0.000 1.048 301 V CA 1.376 63.781 62.300 0.175 0.000 1.049 301 V CB -0.502 31.466 31.823 0.241 0.000 0.672 301 V HN 0.203 nan 8.190 nan 0.000 0.457 302 F N 1.648 121.636 119.950 0.063 0.000 2.095 302 F HA -0.189 4.343 4.527 0.008 0.000 0.298 302 F C 2.376 178.209 175.800 0.056 0.000 1.104 302 F CA 2.134 60.171 58.000 0.061 0.000 1.232 302 F CB -0.296 38.741 39.000 0.062 0.000 0.987 302 F HN 0.216 nan 8.300 nan 0.000 0.475 303 E N 0.209 120.405 120.200 -0.007 0.000 2.077 303 E HA -0.208 4.146 4.350 0.007 0.000 0.193 303 E C 2.353 178.856 176.600 -0.161 0.000 0.989 303 E CA 1.136 57.467 56.400 -0.116 0.000 0.800 303 E CB -0.474 29.245 29.700 0.032 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.367 124.140 122.820 -0.078 0.000 1.929 304 A HA 0.003 4.327 4.320 0.007 0.000 0.216 304 A C 2.366 179.888 177.584 -0.103 0.000 1.176 304 A CA 1.412 53.408 52.037 -0.068 0.000 0.628 304 A CB -0.475 18.523 19.000 -0.004 0.000 0.816 304 A HN 0.277 nan 8.150 nan 0.000 0.444 305 A N -0.507 122.246 122.820 -0.112 0.000 1.898 305 A HA 0.028 4.353 4.320 0.007 0.000 0.216 305 A C 2.181 179.651 177.584 -0.190 0.000 1.181 305 A CA 1.687 53.655 52.037 -0.115 0.000 0.620 305 A CB -0.849 18.106 19.000 -0.075 0.000 0.819 305 A HN 0.362 nan 8.150 nan 0.000 0.442 306 V N 0.317 120.020 119.914 -0.353 0.000 2.427 306 V HA -0.249 3.876 4.120 0.007 0.000 0.248 306 V C 2.513 178.330 176.094 -0.461 0.000 1.051 306 V CA 2.304 64.332 62.300 -0.453 0.000 1.048 306 V CB -0.626 30.804 31.823 -0.656 0.000 0.666 306 V HN 0.691 nan 8.190 nan 0.000 0.456 307 K N -0.102 120.100 120.400 -0.331 0.000 2.057 307 K HA -0.188 4.137 4.320 0.007 0.000 0.207 307 K C 2.461 178.934 176.600 -0.211 0.000 1.049 307 K CA 1.724 57.852 56.287 -0.266 0.000 0.931 307 K CB -0.238 32.157 32.500 -0.175 0.000 0.714 307 K HN 0.403 nan 8.250 nan 0.000 0.440 308 S N 0.425 116.031 115.700 -0.157 0.000 2.387 308 S HA -0.022 4.452 4.470 0.007 0.000 0.226 308 S C 1.867 176.422 174.600 -0.075 0.000 1.026 308 S CA 0.783 58.927 58.200 -0.094 0.000 0.972 308 S CB -0.178 62.988 63.200 -0.057 0.000 0.814 308 S HN 0.344 nan 8.310 nan 0.000 0.477 309 I N 1.044 121.557 120.570 -0.094 0.000 2.315 309 I HA -0.136 4.039 4.170 0.007 0.000 0.248 309 I C 2.446 178.543 176.117 -0.033 0.000 1.117 309 I CA 1.032 62.342 61.300 0.016 0.000 1.404 309 I CB -0.253 37.817 38.000 0.117 0.000 1.071 309 I HN 0.258 nan 8.210 nan 0.000 0.419 310 K N 1.118 121.324 120.400 -0.323 0.000 2.057 310 K HA -0.105 4.220 4.320 0.007 0.000 0.206 310 K C 2.319 178.866 176.600 -0.089 0.000 1.050 310 K CA 1.461 57.562 56.287 -0.311 0.000 0.935 310 K CB -0.252 31.915 32.500 -0.554 0.000 0.715 310 K HN 0.279 nan 8.250 nan 0.000 0.439 311 A N 1.623 124.383 122.820 -0.100 0.000 1.902 311 A HA -0.119 4.206 4.320 0.007 0.000 0.217 311 A C 2.382 179.957 177.584 -0.014 0.000 1.181 311 A CA 1.867 53.873 52.037 -0.052 0.000 0.623 311 A CB -0.686 18.280 19.000 -0.056 0.000 0.818 311 A HN 0.333 nan 8.150 nan 0.000 0.443 312 A N 0.029 122.853 122.820 0.007 0.000 1.969 312 A HA -0.009 4.316 4.320 0.007 0.000 0.218 312 A C 2.195 179.793 177.584 0.024 0.000 1.169 312 A CA 1.979 54.036 52.037 0.033 0.000 0.635 312 A CB -0.631 18.414 19.000 0.076 0.000 0.810 312 A HN 1.030 nan 8.150 nan 0.000 0.445 313 S N -0.171 115.548 115.700 0.031 0.000 2.572 313 S HA 0.066 4.541 4.470 0.007 0.000 0.228 313 S C 1.396 176.011 174.600 0.025 0.000 0.963 313 S CA 0.637 58.816 58.200 -0.035 0.000 0.939 313 S CB -0.465 62.654 63.200 -0.134 0.000 0.804 313 S HN 0.764 nan 8.310 nan 0.000 0.480 314 S N 1.998 117.710 115.700 0.020 0.000 2.488 314 S HA -0.178 4.296 4.470 0.007 0.000 0.246 314 S C 1.848 176.433 174.600 -0.024 0.000 0.992 314 S CA 1.396 59.601 58.200 0.008 0.000 0.963 314 S CB -1.569 61.625 63.200 -0.010 0.000 0.754 314 S HN 0.796 nan 8.310 nan 0.000 0.519 315 T N -1.132 113.401 114.554 -0.036 0.000 3.051 315 T HA 0.104 4.459 4.350 0.007 0.000 0.269 315 T C 0.335 174.986 174.700 -0.081 0.000 1.127 315 T CA 0.450 62.520 62.100 -0.050 0.000 1.107 315 T CB -0.385 68.456 68.868 -0.044 0.000 0.898 315 T HN 0.625 nan 8.240 nan 0.000 0.517 316 E N 0.416 120.545 120.200 -0.119 0.000 2.272 316 E HA 0.523 4.877 4.350 0.007 0.000 0.269 316 E C -1.314 175.016 176.600 -0.450 0.000 0.877 316 E CA -1.087 55.137 56.400 -0.294 0.000 0.755 316 E CB 1.888 31.379 29.700 -0.348 0.000 1.192 316 E HN -0.028 nan 8.360 nan 0.000 0.422 317 K N 2.616 122.733 120.400 -0.472 0.000 2.227 317 K HA 0.390 4.715 4.320 0.007 0.000 0.280 317 K C -1.726 174.538 176.600 -0.559 0.000 1.041 317 K CA -0.138 55.958 56.287 -0.318 0.000 0.905 317 K CB 0.298 32.712 32.500 -0.143 0.000 1.068 317 K HN 0.290 nan 8.250 nan 0.000 0.470 318 F N 5.733 125.777 119.950 0.156 0.000 2.495 318 F HA 0.431 4.963 4.527 0.007 0.000 0.327 318 F C -1.697 174.200 175.800 0.162 0.000 1.103 318 F CA -2.133 55.869 58.000 0.004 0.000 0.949 318 F CB 1.632 40.443 39.000 -0.315 0.000 1.142 318 F HN 0.523 nan 8.300 nan 0.000 0.457 319 P HA -0.008 nan 4.420 nan 0.000 0.269 319 P C -0.106 177.392 177.300 0.329 0.000 1.209 319 P CA -0.040 63.191 63.100 0.218 0.000 0.776 319 P CB 1.176 32.950 31.700 0.123 0.000 0.876 320 D N 2.594 123.180 120.400 0.310 0.000 2.190 320 D HA -0.140 4.504 4.640 0.007 0.000 0.200 320 D C 2.185 178.660 176.300 0.291 0.000 0.992 320 D CA 1.928 56.136 54.000 0.347 0.000 0.854 320 D CB -0.874 40.064 40.800 0.230 0.000 0.936 320 D HN 0.655 nan 8.370 nan 0.000 0.462 321 G N 0.081 109.009 108.800 0.213 0.000 2.450 321 G HA2 -0.281 3.683 3.960 0.007 0.000 0.220 321 G HA3 -0.281 3.683 3.960 0.007 0.000 0.220 321 G C 1.435 176.437 174.900 0.170 0.000 1.130 321 G CA 0.372 45.573 45.100 0.170 0.000 0.760 321 G HN 0.266 nan 8.290 nan 0.000 0.557 322 F N 0.424 120.371 119.950 -0.004 0.000 2.084 322 F HA 0.010 4.541 4.527 0.008 0.000 0.296 322 F C 2.287 177.995 175.800 -0.153 0.000 1.111 322 F CA 1.163 59.067 58.000 -0.161 0.000 1.224 322 F CB -0.409 38.354 39.000 -0.395 0.000 0.991 322 F HN 0.223 nan 8.300 nan 0.000 0.471 323 W N 0.567 121.843 121.300 -0.040 0.000 2.421 323 W HA -0.051 4.614 4.660 0.007 0.000 0.270 323 W C 1.765 178.375 176.519 0.152 0.000 1.233 323 W CA 0.449 57.681 57.345 -0.189 0.000 1.226 323 W CB -0.507 28.910 29.460 -0.072 0.000 1.121 323 W HN 0.000 nan 8.180 nan 0.000 0.579 324 L N 0.474 121.885 121.223 0.313 0.000 2.591 324 L HA 0.253 4.598 4.340 0.007 0.000 0.228 324 L C 1.901 178.881 176.870 0.183 0.000 1.133 324 L CA 0.596 55.602 54.840 0.277 0.000 0.880 324 L CB -0.990 41.188 42.059 0.199 0.000 1.033 324 L HN 0.247 nan 8.230 nan 0.000 0.450 325 G N 0.434 109.325 108.800 0.150 0.000 2.166 325 G HA2 -0.313 3.651 3.960 0.007 0.000 0.260 325 G HA3 -0.313 3.651 3.960 0.007 0.000 0.260 325 G C 0.755 175.688 174.900 0.055 0.000 0.986 325 G CA 0.797 45.944 45.100 0.079 0.000 0.683 325 G HN 0.535 nan 8.290 nan 0.000 0.527 326 E N -0.522 119.720 120.200 0.070 0.000 2.201 326 E HA 0.070 4.424 4.350 0.007 0.000 0.193 326 E C 1.377 178.022 176.600 0.074 0.000 0.957 326 E CA 0.866 57.307 56.400 0.067 0.000 0.858 326 E CB 0.100 29.843 29.700 0.072 0.000 0.816 326 E HN 0.856 nan 8.360 nan 0.000 0.475 327 Q N 1.387 121.246 119.800 0.098 0.000 2.345 327 Q HA 0.453 4.798 4.340 0.007 0.000 0.268 327 Q C -0.545 175.553 176.000 0.164 0.000 1.054 327 Q CA -1.165 54.703 55.803 0.109 0.000 0.835 327 Q CB 1.550 30.347 28.738 0.099 0.000 1.339 327 Q HN -0.049 nan 8.270 nan 0.000 0.447 328 L N 0.404 121.697 121.223 0.117 0.000 2.418 328 L HA 0.684 5.029 4.340 0.007 0.000 0.265 328 L C -0.193 176.709 176.870 0.053 0.000 1.143 328 L CA -0.707 54.209 54.840 0.127 0.000 0.809 328 L CB 0.845 42.942 42.059 0.063 0.000 1.124 328 L HN 0.541 nan 8.230 nan 0.000 0.456 329 V N -1.127 118.783 119.914 -0.007 0.000 2.628 329 V HA 0.827 4.951 4.120 0.007 0.000 0.306 329 V C -0.310 175.565 176.094 -0.364 0.000 1.045 329 V CA -0.549 61.559 62.300 -0.320 0.000 0.905 329 V CB 1.032 32.448 31.823 -0.678 0.000 0.997 329 V HN 1.045 nan 8.190 nan 0.000 0.436 330 c N 4.293 122.595 118.600 -0.497 0.000 2.634 330 c HA 0.778 5.352 4.570 0.007 0.000 0.313 330 c C -0.701 173.116 174.090 -0.454 0.000 1.198 330 c CA -0.500 55.641 56.329 -0.314 0.000 1.605 330 c CB 1.493 43.915 42.510 -0.147 0.000 2.196 330 c HN 0.989 nan 8.230 nan 0.000 0.486 331 W N 1.097 122.420 121.300 0.038 0.000 2.844 331 W HA 0.420 5.084 4.660 0.007 0.000 0.340 331 W C -0.118 176.411 176.519 0.015 0.000 1.093 331 W CA -0.470 56.889 57.345 0.023 0.000 1.212 331 W CB 1.170 30.639 29.460 0.014 0.000 1.422 331 W HN 0.721 nan 8.180 nan 0.000 0.515 332 Q N 1.674 121.615 119.800 0.236 0.000 2.333 332 Q HA 0.242 4.586 4.340 0.007 0.000 0.299 332 Q C 0.452 176.536 176.000 0.140 0.000 1.067 332 Q CA 0.178 56.063 55.803 0.136 0.000 0.943 332 Q CB 0.823 29.622 28.738 0.103 0.000 1.233 332 Q HN 0.477 nan 8.270 nan 0.000 0.401 333 A N 3.379 126.256 122.820 0.095 0.000 2.592 333 A HA 0.222 4.546 4.320 0.007 0.000 0.250 333 A C 1.283 178.917 177.584 0.085 0.000 1.017 333 A CA 0.927 53.014 52.037 0.084 0.000 0.794 333 A CB -1.017 18.011 19.000 0.046 0.000 0.917 333 A HN 1.457 nan 8.150 nan 0.000 0.515 334 G N 1.765 110.628 108.800 0.105 0.000 2.184 334 G HA2 -0.281 3.683 3.960 0.007 0.000 0.264 334 G HA3 -0.281 3.683 3.960 0.007 0.000 0.264 334 G C 0.914 175.856 174.900 0.070 0.000 0.975 334 G CA 1.324 46.483 45.100 0.097 0.000 0.642 334 G HN 2.213 nan 8.290 nan 0.000 0.536 335 T N -1.377 113.207 114.554 0.049 0.000 3.122 335 T HA 0.391 4.746 4.350 0.007 0.000 0.250 335 T C 0.932 175.480 174.700 -0.254 0.000 1.067 335 T CA 0.916 63.000 62.100 -0.026 0.000 0.966 335 T CB 0.164 69.057 68.868 0.042 0.000 1.002 335 T HN 0.392 nan 8.240 nan 0.000 0.542 336 T N 6.033 120.362 114.554 -0.374 0.000 2.822 336 T HA 0.130 4.485 4.350 0.007 0.000 0.288 336 T C -1.990 172.041 174.700 -1.115 0.000 0.991 336 T CA -0.508 60.949 62.100 -1.072 0.000 1.176 336 T CB 0.634 68.750 68.868 -1.253 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.097 nan 4.420 nan 0.000 0.220 337 P C 0.321 177.446 177.300 -0.292 0.000 1.806 337 P CA -0.388 62.387 63.100 -0.542 0.000 0.976 337 P CB -0.314 31.144 31.700 -0.404 0.000 1.952 338 W N 2.271 123.501 121.300 -0.117 0.000 2.308 338 W HA -0.287 4.378 4.660 0.007 0.000 0.301 338 W C 2.095 178.676 176.519 0.102 0.000 1.220 338 W CA 1.617 58.952 57.345 -0.016 0.000 1.240 338 W CB -1.505 27.925 29.460 -0.050 0.000 1.142 338 W HN 0.313 nan 8.180 nan 0.000 0.521 339 N N 1.436 120.298 118.700 0.270 0.000 2.453 339 N HA -0.166 4.578 4.740 0.007 0.000 0.183 339 N C 1.428 177.011 175.510 0.121 0.000 1.041 339 N CA 1.784 54.943 53.050 0.181 0.000 0.900 339 N CB -0.963 37.579 38.487 0.093 0.000 0.961 339 N HN 0.423 nan 8.380 nan 0.000 0.443 340 I N -3.999 116.615 120.570 0.073 0.000 3.059 340 I HA 0.231 4.406 4.170 0.007 0.000 0.270 340 I C -0.411 175.671 176.117 -0.059 0.000 1.238 340 I CA -0.170 61.106 61.300 -0.040 0.000 1.478 340 I CB -0.236 37.677 38.000 -0.145 0.000 1.097 340 I HN -0.168 nan 8.210 nan 0.000 0.455 341 F N 4.233 124.281 119.950 0.164 0.000 2.396 341 F HA 0.482 5.013 4.527 0.008 0.000 0.343 341 F C -1.910 174.047 175.800 0.260 0.000 1.104 341 F CA -2.579 55.575 58.000 0.256 0.000 1.161 341 F CB 0.383 39.545 39.000 0.270 0.000 1.146 341 F HN -0.104 nan 8.300 nan 0.000 0.522 342 P HA 0.184 nan 4.420 nan 0.000 0.276 342 P C -0.788 176.754 177.300 0.403 0.000 1.244 342 P CA -0.267 63.038 63.100 0.343 0.000 0.801 342 P CB 1.734 33.585 31.700 0.251 0.000 1.006 343 V N 0.533 120.608 119.914 0.268 0.000 2.834 343 V HA 0.472 4.596 4.120 0.007 0.000 0.301 343 V C 0.145 176.363 176.094 0.206 0.000 1.066 343 V CA -0.539 61.910 62.300 0.249 0.000 1.052 343 V CB 0.343 32.257 31.823 0.152 0.000 1.021 343 V HN 0.317 nan 8.190 nan 0.000 0.480 344 I N 2.837 123.524 120.570 0.194 0.000 2.406 344 I HA 0.451 4.625 4.170 0.007 0.000 0.290 344 I C -0.080 176.052 176.117 0.025 0.000 0.999 344 I CA -0.169 61.182 61.300 0.086 0.000 1.124 344 I CB 1.979 40.008 38.000 0.048 0.000 1.289 344 I HN 0.697 nan 8.210 nan 0.000 0.441 345 S N 7.158 122.838 115.700 -0.033 0.000 2.449 345 S HA 0.619 5.093 4.470 0.007 0.000 0.310 345 S C -0.423 174.080 174.600 -0.162 0.000 1.096 345 S CA -0.608 57.517 58.200 -0.126 0.000 1.095 345 S CB 1.228 64.335 63.200 -0.154 0.000 1.007 345 S HN 0.358 nan 8.310 nan 0.000 0.474 346 L N 3.847 124.906 121.223 -0.274 0.000 2.298 346 L HA 0.472 4.816 4.340 0.007 0.000 0.284 346 L C -1.271 175.351 176.870 -0.414 0.000 1.013 346 L CA -0.791 53.874 54.840 -0.292 0.000 0.824 346 L CB 0.641 42.512 42.059 -0.313 0.000 1.221 346 L HN 0.611 nan 8.230 nan 0.000 0.418 347 Y N 4.053 124.103 120.300 -0.416 0.000 2.336 347 Y HA 0.450 5.005 4.550 0.007 0.000 0.335 347 Y C 0.137 175.755 175.900 -0.470 0.000 1.046 347 Y CA -0.310 57.518 58.100 -0.453 0.000 1.198 347 Y CB 0.922 39.170 38.460 -0.353 0.000 1.182 347 Y HN 0.365 nan 8.280 nan 0.000 0.502 348 L N 4.422 125.284 121.223 -0.602 0.000 2.334 348 L HA 0.458 4.803 4.340 0.007 0.000 0.276 348 L C 0.094 176.757 176.870 -0.345 0.000 1.014 348 L CA -1.040 53.470 54.840 -0.551 0.000 0.815 348 L CB 1.718 43.276 42.059 -0.835 0.000 1.268 348 L HN 0.626 nan 8.230 nan 0.000 0.428 349 M N 1.894 121.444 119.600 -0.083 0.000 2.261 349 M HA 0.124 4.609 4.480 0.007 0.000 0.350 349 M C 0.505 176.918 176.300 0.188 0.000 1.343 349 M CA 0.463 55.799 55.300 0.059 0.000 1.003 349 M CB 0.504 33.157 32.600 0.088 0.000 1.848 349 M HN 0.734 nan 8.290 nan 0.000 0.456 350 G N 3.476 112.436 108.800 0.267 0.000 2.535 350 G HA2 0.250 4.214 3.960 0.007 0.000 0.303 350 G HA3 0.250 4.214 3.960 0.007 0.000 0.303 350 G C -0.070 175.002 174.900 0.287 0.000 1.237 350 G CA -0.484 44.869 45.100 0.421 0.000 0.986 350 G HN 0.892 nan 8.290 nan 0.000 0.494 351 E N -1.495 118.864 120.200 0.265 0.000 2.435 351 E HA 0.053 4.408 4.350 0.007 0.000 0.195 351 E C 0.214 176.889 176.600 0.126 0.000 1.029 351 E CA 0.048 56.547 56.400 0.165 0.000 0.865 351 E CB 0.489 30.257 29.700 0.114 0.000 0.833 351 E HN 0.067 nan 8.360 nan 0.000 0.510 352 V N 1.956 121.960 119.914 0.150 0.000 2.427 352 V HA 0.079 4.203 4.120 0.007 0.000 0.286 352 V C 0.381 176.542 176.094 0.113 0.000 1.034 352 V CA -0.664 61.706 62.300 0.116 0.000 0.893 352 V CB 1.646 33.541 31.823 0.119 0.000 0.982 352 V HN 0.045 nan 8.190 nan 0.000 0.452 353 T N 5.715 120.320 114.554 0.084 0.000 2.849 353 T HA -0.023 4.332 4.350 0.007 0.000 0.289 353 T C 0.961 175.708 174.700 0.079 0.000 1.010 353 T CA 0.611 62.756 62.100 0.074 0.000 1.161 353 T CB -0.348 68.553 68.868 0.054 0.000 0.989 353 T HN 0.874 nan 8.240 nan 0.000 0.523 354 N N 0.854 119.601 118.700 0.078 0.000 2.741 354 N HA -0.174 4.571 4.740 0.007 0.000 0.251 354 N C -0.119 175.451 175.510 0.101 0.000 1.112 354 N CA 0.965 54.061 53.050 0.077 0.000 0.750 354 N CB -0.784 37.739 38.487 0.060 0.000 1.119 354 N HN 0.853 nan 8.380 nan 0.000 0.561 355 Q N 0.658 120.536 119.800 0.129 0.000 2.340 355 Q HA 0.561 4.905 4.340 0.007 0.000 0.268 355 Q C -0.574 175.555 176.000 0.215 0.000 1.031 355 Q CA -0.477 55.429 55.803 0.172 0.000 0.804 355 Q CB 1.506 30.355 28.738 0.185 0.000 1.286 355 Q HN 0.296 nan 8.270 nan 0.000 0.448 356 S N 2.536 118.381 115.700 0.242 0.000 2.709 356 S HA 0.880 5.354 4.470 0.007 0.000 0.302 356 S C -0.763 174.016 174.600 0.299 0.000 1.127 356 S CA -0.704 57.638 58.200 0.236 0.000 0.905 356 S CB 1.167 64.470 63.200 0.172 0.000 1.151 356 S HN 0.598 nan 8.310 nan 0.000 0.510 357 F N -1.421 118.558 119.950 0.048 0.000 2.664 357 F HA 0.881 5.412 4.527 0.007 0.000 0.317 357 F C -0.742 174.875 175.800 -0.305 0.000 1.108 357 F CA -1.335 56.542 58.000 -0.205 0.000 0.957 357 F CB 1.373 40.027 39.000 -0.576 0.000 1.365 357 F HN 0.940 nan 8.300 nan 0.000 0.475 358 R N 1.905 122.163 120.500 -0.404 0.000 2.744 358 R HA 0.831 5.176 4.340 0.007 0.000 0.279 358 R C -1.538 174.488 176.300 -0.456 0.000 0.977 358 R CA -0.966 54.669 56.100 -0.775 0.000 0.906 358 R CB 2.497 31.968 30.300 -1.382 0.000 1.197 358 R HN 0.985 nan 8.270 nan 0.000 0.463 359 I N -0.664 119.581 120.570 -0.543 0.000 2.404 359 I HA 0.520 4.695 4.170 0.007 0.000 0.293 359 I C -1.057 174.922 176.117 -0.230 0.000 0.992 359 I CA -0.706 60.319 61.300 -0.457 0.000 1.149 359 I CB 2.459 39.869 38.000 -0.983 0.000 1.315 359 I HN 0.514 nan 8.210 nan 0.000 0.446 360 T N 7.632 122.205 114.554 0.032 0.000 2.792 360 T HA 0.604 4.958 4.350 0.007 0.000 0.280 360 T C -0.080 174.749 174.700 0.216 0.000 0.990 360 T CA -0.446 61.697 62.100 0.072 0.000 0.960 360 T CB 1.348 70.226 68.868 0.015 0.000 0.939 360 T HN 0.642 nan 8.240 nan 0.000 0.439 361 I N 1.040 121.726 120.570 0.194 0.000 2.648 361 I HA 0.720 4.894 4.170 0.007 0.000 0.304 361 I C -0.960 175.259 176.117 0.171 0.000 1.009 361 I CA -1.306 60.103 61.300 0.181 0.000 1.114 361 I CB 1.306 39.449 38.000 0.239 0.000 1.293 361 I HN 0.412 nan 8.210 nan 0.000 0.449 362 L N 3.795 125.063 121.223 0.076 0.000 2.332 362 L HA 0.517 4.862 4.340 0.007 0.000 0.269 362 L C -1.496 175.232 176.870 -0.236 0.000 1.016 362 L CA -1.737 53.107 54.840 0.007 0.000 0.809 362 L CB 1.615 43.640 42.059 -0.056 0.000 1.280 362 L HN 0.467 nan 8.230 nan 0.000 0.447 363 P HA -0.154 nan 4.420 nan 0.000 0.225 363 P C 0.669 177.658 177.300 -0.518 0.000 1.148 363 P CA 1.031 63.513 63.100 -1.031 0.000 0.779 363 P CB 0.358 31.758 31.700 -0.501 0.000 0.780 364 Q N -0.289 119.217 119.800 -0.490 0.000 2.364 364 Q HA -0.133 4.211 4.340 0.007 0.000 0.207 364 Q C 2.063 177.918 176.000 -0.241 0.000 0.970 364 Q CA 1.443 56.901 55.803 -0.576 0.000 0.888 364 Q CB -0.557 27.722 28.738 -0.764 0.000 0.951 364 Q HN 0.341 nan 8.270 nan 0.000 0.469 365 Q N -1.669 118.020 119.800 -0.186 0.000 2.226 365 Q HA 0.004 4.348 4.340 0.007 0.000 0.199 365 Q C 1.264 177.282 176.000 0.031 0.000 0.945 365 Q CA 0.919 56.695 55.803 -0.045 0.000 0.861 365 Q CB -0.149 28.595 28.738 0.009 0.000 0.953 365 Q HN 0.690 nan 8.270 nan 0.000 0.490 366 Y N -1.197 119.119 120.300 0.027 0.000 2.490 366 Y HA 0.397 4.951 4.550 0.007 0.000 0.281 366 Y C -0.172 175.727 175.900 -0.001 0.000 1.174 366 Y CA -0.306 57.789 58.100 -0.009 0.000 1.295 366 Y CB -0.129 38.317 38.460 -0.022 0.000 1.062 366 Y HN -0.167 nan 8.280 nan 0.000 0.522 367 L N 2.999 124.227 121.223 0.008 0.000 2.276 367 L HA 0.449 4.794 4.340 0.007 0.000 0.286 367 L C -0.007 177.013 176.870 0.249 0.000 1.024 367 L CA -0.728 54.179 54.840 0.113 0.000 0.826 367 L CB 1.479 43.462 42.059 -0.128 0.000 1.211 367 L HN 0.085 nan 8.230 nan 0.000 0.422 368 R N 4.993 125.654 120.500 0.269 0.000 2.234 368 R HA 0.359 4.703 4.340 0.007 0.000 0.324 368 R C -2.458 174.018 176.300 0.293 0.000 1.054 368 R CA -1.525 54.719 56.100 0.241 0.000 0.912 368 R CB 1.095 31.475 30.300 0.133 0.000 1.030 368 R HN 0.228 nan 8.270 nan 0.000 0.455 369 P HA -0.071 nan 4.420 nan 0.000 0.264 369 P C -1.252 176.043 177.300 -0.009 0.000 1.193 369 P CA 0.056 63.179 63.100 0.040 0.000 0.763 369 P CB 0.872 32.611 31.700 0.066 0.000 0.810 370 V N 0.464 120.330 119.914 -0.080 0.000 2.888 370 V HA 0.574 4.699 4.120 0.007 0.000 0.309 370 V C -0.458 175.601 176.094 -0.058 0.000 1.114 370 V CA -1.382 60.896 62.300 -0.036 0.000 0.940 370 V CB 2.147 33.970 31.823 0.002 0.000 1.021 370 V HN 0.210 nan 8.190 nan 0.000 0.426 371 E N 2.443 122.625 120.200 -0.030 0.000 2.324 371 E HA 0.205 4.560 4.350 0.007 0.000 0.271 371 E C -0.212 176.371 176.600 -0.028 0.000 1.028 371 E CA 0.248 56.632 56.400 -0.026 0.000 0.890 371 E CB 0.837 30.530 29.700 -0.012 0.000 1.004 371 E HN 0.932 nan 8.360 nan 0.000 0.431 372 D N 2.884 123.265 120.400 -0.033 0.000 2.493 372 D HA -0.078 4.566 4.640 0.007 0.000 0.240 372 D C 0.696 176.985 176.300 -0.020 0.000 1.142 372 D CA 0.048 54.031 54.000 -0.029 0.000 0.872 372 D CB 0.935 41.717 40.800 -0.030 0.000 1.173 372 D HN 0.300 nan 8.370 nan 0.000 0.467 373 V N 3.280 123.184 119.914 -0.017 0.000 3.099 373 V HA -0.170 3.955 4.120 0.007 0.000 0.269 373 V C 1.749 177.836 176.094 -0.012 0.000 1.150 373 V CA 2.017 64.310 62.300 -0.012 0.000 1.165 373 V CB -0.991 30.827 31.823 -0.008 0.000 0.756 373 V HN 0.696 nan 8.190 nan 0.000 0.527 374 A N -0.722 122.090 122.820 -0.015 0.000 2.431 374 A HA 0.291 4.615 4.320 0.007 0.000 0.239 374 A C 1.553 179.130 177.584 -0.012 0.000 1.230 374 A CA 0.934 52.964 52.037 -0.013 0.000 0.928 374 A CB -0.095 18.896 19.000 -0.014 0.000 1.006 374 A HN 0.869 nan 8.150 nan 0.000 0.520 375 T N -1.888 112.658 114.554 -0.013 0.000 6.500 375 T HA -0.312 4.043 4.350 0.007 0.000 0.302 375 T C 0.926 175.619 174.700 -0.011 0.000 1.706 375 T CA 1.386 63.478 62.100 -0.012 0.000 2.745 375 T CB -3.003 65.859 68.868 -0.010 0.000 2.168 375 T HN 1.803 nan 8.240 nan 0.000 1.110 376 S N 1.083 116.776 115.700 -0.012 0.000 2.775 376 S HA 0.084 4.559 4.470 0.007 0.000 0.250 376 S C 1.113 175.709 174.600 -0.007 0.000 1.391 376 S CA 0.350 58.544 58.200 -0.009 0.000 0.972 376 S CB 0.167 63.362 63.200 -0.009 0.000 0.963 376 S HN 0.682 nan 8.310 nan 0.000 0.570 377 Q N 0.171 119.970 119.800 -0.002 0.000 2.319 377 Q HA 0.191 4.535 4.340 0.007 0.000 0.202 377 Q C -0.654 175.355 176.000 0.015 0.000 0.896 377 Q CA -0.187 55.617 55.803 0.002 0.000 0.942 377 Q CB 0.033 28.773 28.738 0.002 0.000 1.083 377 Q HN 0.573 nan 8.270 nan 0.000 0.510 378 D N 1.670 122.079 120.400 0.016 0.000 2.382 378 D HA 0.042 4.686 4.640 0.007 0.000 0.240 378 D C -0.440 175.878 176.300 0.030 0.000 1.146 378 D CA 0.396 54.418 54.000 0.037 0.000 0.897 378 D CB 0.713 41.526 40.800 0.021 0.000 1.197 378 D HN -0.048 nan 8.370 nan 0.000 0.432 379 D N 0.786 121.236 120.400 0.083 0.000 2.317 379 D HA 0.243 4.887 4.640 0.007 0.000 0.234 379 D C -0.356 175.920 176.300 -0.039 0.000 1.112 379 D CA -0.156 53.860 54.000 0.027 0.000 0.840 379 D CB 0.681 41.591 40.800 0.184 0.000 1.078 379 D HN 0.171 nan 8.370 nan 0.000 0.486 380 c N 2.635 121.041 118.600 -0.323 0.000 2.614 380 c HA 0.700 5.274 4.570 0.007 0.000 0.320 380 c C -0.698 173.062 174.090 -0.551 0.000 1.200 380 c CA -0.746 55.431 56.329 -0.253 0.000 1.700 380 c CB 0.319 42.758 42.510 -0.118 0.000 2.275 380 c HN 0.556 nan 8.230 nan 0.000 0.492 381 Y N -0.261 120.119 120.300 0.133 0.000 2.597 381 Y HA 0.542 5.097 4.550 0.007 0.000 0.340 381 Y C -0.153 175.865 175.900 0.196 0.000 1.097 381 Y CA -1.000 57.202 58.100 0.170 0.000 1.037 381 Y CB 1.259 39.848 38.460 0.215 0.000 1.305 381 Y HN 0.454 nan 8.280 nan 0.000 0.463 382 K N 1.060 121.658 120.400 0.331 0.000 2.203 382 K HA 0.415 4.740 4.320 0.007 0.000 0.251 382 K C -1.473 175.242 176.600 0.191 0.000 0.944 382 K CA -0.952 55.476 56.287 0.235 0.000 0.829 382 K CB 1.934 34.508 32.500 0.123 0.000 1.125 382 K HN 0.518 nan 8.250 nan 0.000 0.430 383 F N 2.042 121.826 119.950 -0.277 0.000 2.502 383 F HA 0.146 4.678 4.527 0.008 0.000 0.371 383 F C 0.474 176.219 175.800 -0.091 0.000 1.083 383 F CA -0.526 57.249 58.000 -0.375 0.000 1.174 383 F CB 0.415 38.794 39.000 -1.035 0.000 1.096 383 F HN 0.629 nan 8.300 nan 0.000 0.545 384 A N 8.011 130.666 122.820 -0.274 0.000 2.640 384 A HA 0.397 4.721 4.320 0.007 0.000 0.282 384 A C 0.067 177.447 177.584 -0.340 0.000 1.357 384 A CA -0.207 51.703 52.037 -0.211 0.000 0.946 384 A CB -1.142 17.838 19.000 -0.034 0.000 1.065 384 A HN 0.630 nan 8.150 nan 0.000 0.541 385 I N 1.071 121.215 120.570 -0.709 0.000 2.436 385 I HA 0.399 4.573 4.170 0.007 0.000 0.289 385 I C -0.063 175.985 176.117 -0.116 0.000 1.010 385 I CA -0.360 60.667 61.300 -0.455 0.000 1.098 385 I CB 2.287 39.910 38.000 -0.629 0.000 1.266 385 I HN 0.306 nan 8.210 nan 0.000 0.434 386 S N 4.376 120.037 115.700 -0.066 0.000 2.651 386 S HA 0.551 5.025 4.470 0.007 0.000 0.279 386 S C -0.997 173.254 174.600 -0.583 0.000 1.148 386 S CA -1.013 57.002 58.200 -0.308 0.000 0.837 386 S CB 1.869 64.945 63.200 -0.207 0.000 1.138 386 S HN 0.626 nan 8.310 nan 0.000 0.478 387 Q N 0.432 119.634 119.800 -0.997 0.000 2.259 387 Q HA 0.709 5.053 4.340 0.007 0.000 0.246 387 Q C -0.427 175.410 176.000 -0.272 0.000 0.920 387 Q CA -0.595 54.826 55.803 -0.637 0.000 0.895 387 Q CB 1.259 29.628 28.738 -0.616 0.000 1.220 387 Q HN 0.571 nan 8.270 nan 0.000 0.439 388 S N 0.447 116.060 115.700 -0.145 0.000 2.566 388 S HA 0.414 4.888 4.470 0.007 0.000 0.298 388 S C -0.015 174.539 174.600 -0.076 0.000 1.083 388 S CA -0.241 57.898 58.200 -0.101 0.000 0.978 388 S CB 1.561 64.708 63.200 -0.088 0.000 1.073 388 S HN 0.751 nan 8.310 nan 0.000 0.491 389 S N 0.794 116.445 115.700 -0.082 0.000 2.603 389 S HA 0.129 4.604 4.470 0.007 0.000 0.232 389 S C 0.740 175.257 174.600 -0.138 0.000 1.016 389 S CA 0.353 58.505 58.200 -0.079 0.000 0.976 389 S CB -0.070 63.103 63.200 -0.046 0.000 0.921 389 S HN 0.843 nan 8.310 nan 0.000 0.516 390 T N -1.744 112.721 114.554 -0.149 0.000 3.252 390 T HA 0.622 4.976 4.350 0.007 0.000 0.286 390 T C 0.883 175.450 174.700 -0.221 0.000 1.013 390 T CA 0.107 62.097 62.100 -0.183 0.000 0.914 390 T CB 0.073 68.854 68.868 -0.145 0.000 1.131 390 T HN 1.268 nan 8.240 nan 0.000 0.529 391 G N 1.127 109.797 108.800 -0.217 0.000 2.631 391 G HA2 -0.034 3.930 3.960 0.007 0.000 0.504 391 G HA3 -0.034 3.930 3.960 0.007 0.000 0.504 391 G C -0.476 174.363 174.900 -0.103 0.000 1.306 391 G CA -0.654 44.341 45.100 -0.175 0.000 0.897 391 G HN 0.472 nan 8.290 nan 0.000 0.520 392 T N 0.181 114.701 114.554 -0.057 0.000 2.851 392 T HA 0.479 4.834 4.350 0.007 0.000 0.298 392 T C 0.361 175.028 174.700 -0.056 0.000 0.977 392 T CA 0.192 62.275 62.100 -0.029 0.000 1.126 392 T CB 1.268 70.141 68.868 0.008 0.000 0.916 392 T HN 1.147 nan 8.240 nan 0.000 0.529 393 V N 5.303 125.191 119.914 -0.043 0.000 2.376 393 V HA 0.312 4.437 4.120 0.007 0.000 0.287 393 V C 0.020 176.116 176.094 0.004 0.000 1.015 393 V CA -0.707 61.571 62.300 -0.038 0.000 0.834 393 V CB 1.343 33.134 31.823 -0.053 0.000 1.001 393 V HN 0.902 nan 8.190 nan 0.000 0.428 394 M N 4.600 124.221 119.600 0.035 0.000 2.497 394 M HA 0.376 4.860 4.480 0.007 0.000 0.336 394 M C 0.988 177.345 176.300 0.093 0.000 1.378 394 M CA 0.123 55.463 55.300 0.068 0.000 1.375 394 M CB 0.535 33.191 32.600 0.093 0.000 1.337 394 M HN 0.781 nan 8.290 nan 0.000 0.461 395 G N 1.103 109.948 108.800 0.075 0.000 2.508 395 G HA2 0.461 4.425 3.960 0.007 0.000 0.278 395 G HA3 0.461 4.425 3.960 0.007 0.000 0.278 395 G C 0.874 175.841 174.900 0.111 0.000 1.389 395 G CA -0.041 45.108 45.100 0.082 0.000 1.050 395 G HN 0.730 nan 8.290 nan 0.000 0.522 396 A N -1.119 121.771 122.820 0.116 0.000 1.978 396 A HA -0.038 4.286 4.320 0.007 0.000 0.220 396 A C 2.562 180.227 177.584 0.136 0.000 1.170 396 A CA 2.835 54.958 52.037 0.145 0.000 0.636 396 A CB -0.904 18.230 19.000 0.223 0.000 0.810 396 A HN 1.333 nan 8.150 nan 0.000 0.448 397 V N -2.248 117.737 119.914 0.119 0.000 2.626 397 V HA -0.155 3.969 4.120 0.007 0.000 0.252 397 V C 2.021 178.185 176.094 0.118 0.000 1.067 397 V CA 1.615 63.979 62.300 0.107 0.000 1.081 397 V CB -0.817 31.060 31.823 0.090 0.000 0.686 397 V HN 0.412 nan 8.190 nan 0.000 0.468 398 I N -0.089 120.569 120.570 0.146 0.000 2.400 398 I HA -0.029 4.145 4.170 0.007 0.000 0.248 398 I C 2.652 178.951 176.117 0.304 0.000 1.109 398 I CA 1.640 63.071 61.300 0.219 0.000 1.425 398 I CB -0.956 37.163 38.000 0.197 0.000 1.094 398 I HN 0.321 nan 8.210 nan 0.000 0.425 399 M N 0.285 120.028 119.600 0.239 0.000 2.279 399 M HA -0.172 4.312 4.480 0.007 0.000 0.264 399 M C 1.807 178.186 176.300 0.131 0.000 1.062 399 M CA 1.390 56.834 55.300 0.240 0.000 1.099 399 M CB -0.498 32.192 32.600 0.149 0.000 1.394 399 M HN 0.215 nan 8.290 nan 0.000 0.426 400 E N 0.083 120.316 120.200 0.054 0.000 2.401 400 E HA -0.103 4.251 4.350 0.007 0.000 0.199 400 E C 1.934 178.474 176.600 -0.100 0.000 1.023 400 E CA 0.796 57.182 56.400 -0.024 0.000 0.859 400 E CB -0.179 29.523 29.700 0.005 0.000 0.780 400 E HN 0.628 nan 8.360 nan 0.000 0.523 401 G N -0.146 108.499 108.800 -0.258 0.000 2.939 401 G HA2 0.102 4.066 3.960 0.007 0.000 0.210 401 G HA3 0.102 4.066 3.960 0.007 0.000 0.210 401 G C 0.119 174.336 174.900 -1.138 0.000 1.160 401 G CA -0.091 44.568 45.100 -0.736 0.000 0.770 401 G HN -0.008 nan 8.290 nan 0.000 0.543 402 F N -2.199 117.788 119.950 0.063 0.000 2.629 402 F HA 0.481 5.013 4.527 0.007 0.000 0.316 402 F C -0.965 174.896 175.800 0.102 0.000 1.081 402 F CA -1.756 56.296 58.000 0.087 0.000 0.954 402 F CB 1.478 40.577 39.000 0.164 0.000 1.337 402 F HN -0.104 nan 8.300 nan 0.000 0.474 403 Y N 2.214 122.588 120.300 0.124 0.000 2.350 403 Y HA 0.648 5.203 4.550 0.007 0.000 0.340 403 Y C -0.989 174.799 175.900 -0.185 0.000 1.006 403 Y CA -1.453 56.631 58.100 -0.027 0.000 1.166 403 Y CB 0.776 39.222 38.460 -0.023 0.000 1.168 403 Y HN 0.298 nan 8.280 nan 0.000 0.502 404 V N 7.395 127.015 119.914 -0.490 0.000 2.384 404 V HA 0.366 4.490 4.120 0.007 0.000 0.287 404 V C -0.636 174.872 176.094 -0.977 0.000 1.020 404 V CA -1.041 60.755 62.300 -0.841 0.000 0.850 404 V CB 1.340 32.719 31.823 -0.740 0.000 0.987 404 V HN 0.550 nan 8.190 nan 0.000 0.436 405 V N 5.584 124.852 119.914 -1.077 0.000 2.350 405 V HA 0.412 4.536 4.120 0.007 0.000 0.276 405 V C -0.422 175.143 176.094 -0.882 0.000 1.028 405 V CA -0.273 61.526 62.300 -0.835 0.000 0.860 405 V CB 0.907 32.371 31.823 -0.598 0.000 0.990 405 V HN 0.707 nan 8.190 nan 0.000 0.453 406 F N 2.989 122.416 119.950 -0.871 0.000 2.351 406 F HA 0.298 4.830 4.527 0.008 0.000 0.362 406 F C 0.725 176.149 175.800 -0.626 0.000 1.131 406 F CA -0.439 56.981 58.000 -0.967 0.000 1.187 406 F CB 0.560 38.437 39.000 -1.872 0.000 1.434 406 F HN 0.421 nan 8.300 nan 0.000 0.553 407 D N 3.369 123.637 120.400 -0.220 0.000 2.522 407 D HA 0.133 4.778 4.640 0.007 0.000 0.218 407 D C 1.372 177.684 176.300 0.020 0.000 1.149 407 D CA 0.009 53.953 54.000 -0.093 0.000 0.981 407 D CB 0.308 41.053 40.800 -0.091 0.000 1.041 407 D HN 0.451 nan 8.370 nan 0.000 0.518 408 R N 1.729 122.277 120.500 0.080 0.000 2.081 408 R HA -0.120 4.224 4.340 0.007 0.000 0.235 408 R C 2.008 178.417 176.300 0.181 0.000 1.131 408 R CA 1.466 57.708 56.100 0.237 0.000 0.960 408 R CB -0.057 30.410 30.300 0.277 0.000 0.856 408 R HN 0.372 nan 8.270 nan 0.000 0.436 409 A N 1.096 123.988 122.820 0.120 0.000 1.972 409 A HA -0.133 4.191 4.320 0.007 0.000 0.219 409 A C 1.726 179.334 177.584 0.041 0.000 1.169 409 A CA 1.203 53.291 52.037 0.084 0.000 0.635 409 A CB -0.136 18.903 19.000 0.066 0.000 0.810 409 A HN 0.229 nan 8.150 nan 0.000 0.446 410 R N -1.498 119.007 120.500 0.008 0.000 2.509 410 R HA 0.195 4.540 4.340 0.007 0.000 0.300 410 R C -0.025 176.272 176.300 -0.004 0.000 0.985 410 R CA 0.178 56.259 56.100 -0.031 0.000 1.092 410 R CB 0.116 30.346 30.300 -0.117 0.000 1.237 410 R HN 0.468 nan 8.270 nan 0.000 0.546 411 K N 2.270 122.703 120.400 0.055 0.000 3.451 411 K HA -0.241 4.083 4.320 0.007 0.000 0.273 411 K C -1.116 175.541 176.600 0.096 0.000 0.944 411 K CA 0.836 57.182 56.287 0.099 0.000 0.734 411 K CB -0.653 31.887 32.500 0.066 0.000 1.437 411 K HN 0.460 nan 8.250 nan 0.000 0.454 412 R N 0.354 120.905 120.500 0.085 0.000 2.710 412 R HA 0.604 4.949 4.340 0.007 0.000 0.270 412 R C -0.914 175.440 176.300 0.091 0.000 1.021 412 R CA -1.164 54.999 56.100 0.106 0.000 0.889 412 R CB 1.104 31.433 30.300 0.049 0.000 1.243 412 R HN 0.089 nan 8.270 nan 0.000 0.464 413 I N 1.273 121.906 120.570 0.105 0.000 2.406 413 I HA 0.468 4.643 4.170 0.007 0.000 0.290 413 I C 0.093 176.113 176.117 -0.163 0.000 0.999 413 I CA -0.937 60.254 61.300 -0.182 0.000 1.124 413 I CB 2.250 40.069 38.000 -0.301 0.000 1.289 413 I HN 0.874 nan 8.210 nan 0.000 0.441 414 G N 5.303 113.775 108.800 -0.547 0.000 2.400 414 G HA2 0.727 4.691 3.960 0.007 0.000 0.333 414 G HA3 0.727 4.691 3.960 0.007 0.000 0.333 414 G C -1.309 173.044 174.900 -0.912 0.000 1.143 414 G CA -0.240 44.285 45.100 -0.959 0.000 0.914 414 G HN 0.328 nan 8.290 nan 0.000 0.480 415 F N 0.444 120.047 119.950 -0.578 0.000 2.540 415 F HA 0.747 5.279 4.527 0.007 0.000 0.317 415 F C 0.392 176.039 175.800 -0.256 0.000 1.104 415 F CA -0.651 57.132 58.000 -0.362 0.000 0.913 415 F CB 2.748 41.573 39.000 -0.290 0.000 1.170 415 F HN 0.710 nan 8.300 nan 0.000 0.450 416 A N 1.500 124.371 122.820 0.086 0.000 2.549 416 A HA 0.723 5.047 4.320 0.007 0.000 0.297 416 A C -1.372 176.436 177.584 0.373 0.000 1.061 416 A CA -0.852 51.285 52.037 0.166 0.000 0.690 416 A CB 1.131 20.081 19.000 -0.084 0.000 1.287 416 A HN 0.472 nan 8.150 nan 0.000 0.402 417 V N 1.855 121.966 119.914 0.328 0.000 2.557 417 V HA 0.162 4.286 4.120 0.007 0.000 0.301 417 V C 1.246 177.437 176.094 0.161 0.000 1.026 417 V CA 0.583 62.980 62.300 0.161 0.000 1.137 417 V CB 0.997 32.841 31.823 0.035 0.000 0.917 417 V HN 0.933 nan 8.190 nan 0.000 0.484 418 S N 4.309 120.034 115.700 0.043 0.000 2.531 418 S HA 0.344 4.818 4.470 0.007 0.000 0.279 418 S C 1.322 176.031 174.600 0.181 0.000 1.305 418 S CA -0.164 58.111 58.200 0.125 0.000 1.058 418 S CB 1.162 64.398 63.200 0.061 0.000 0.899 418 S HN 1.005 nan 8.310 nan 0.000 0.493 419 A N 3.390 126.272 122.820 0.102 0.000 2.172 419 A HA -0.029 4.295 4.320 0.007 0.000 0.216 419 A C 1.751 179.360 177.584 0.042 0.000 1.154 419 A CA 1.194 53.267 52.037 0.060 0.000 0.701 419 A CB -1.058 17.935 19.000 -0.012 0.000 0.789 419 A HN 1.246 nan 8.150 nan 0.000 0.465 420 c N -0.835 117.791 118.600 0.043 0.000 2.863 420 c HA 0.408 4.982 4.570 0.007 0.000 0.284 420 c C 0.671 174.758 174.090 -0.005 0.000 1.426 420 c CA -0.474 55.852 56.329 -0.004 0.000 1.782 420 c CB -1.916 40.579 42.510 -0.025 0.000 2.554 420 c HN 0.644 nan 8.230 nan 0.000 0.566 421 H N 0.194 119.232 119.070 -0.053 0.000 2.629 421 H HA 0.558 5.118 4.556 0.007 0.000 0.357 421 H C -0.700 174.612 175.328 -0.026 0.000 1.121 421 H CA -0.342 55.652 56.048 -0.089 0.000 1.406 421 H CB 0.913 30.570 29.762 -0.175 0.000 1.456 421 H HN 0.153 nan 8.280 nan 0.000 0.579 422 V N 5.838 125.661 119.914 -0.152 0.000 2.530 422 V HA 0.175 4.300 4.120 0.007 0.000 0.282 422 V C 0.676 176.609 176.094 -0.269 0.000 1.048 422 V CA -0.059 62.081 62.300 -0.267 0.000 0.997 422 V CB 0.320 32.007 31.823 -0.227 0.000 0.987 422 V HN 1.048 nan 8.190 nan 0.000 0.477 423 H N 2.665 121.492 119.070 -0.405 0.000 3.161 423 H HA 0.704 5.264 4.556 0.007 0.000 0.285 423 H C -1.425 173.694 175.328 -0.347 0.000 1.588 423 H CA -0.815 55.023 56.048 -0.350 0.000 1.218 423 H CB 1.656 31.268 29.762 -0.249 0.000 1.841 423 H HN 0.634 nan 8.280 nan 0.000 0.623 424 D N -1.631 118.683 120.400 -0.143 0.000 2.687 424 D HA 0.115 4.759 4.640 0.007 0.000 0.264 424 D C 0.799 177.069 176.300 -0.050 0.000 1.091 424 D CA -0.468 53.425 54.000 -0.177 0.000 1.123 424 D CB 0.986 41.707 40.800 -0.131 0.000 1.407 424 D HN 0.713 nan 8.370 nan 0.000 0.591 425 E N -0.800 119.248 120.200 -0.254 0.000 2.418 425 E HA -0.045 4.310 4.350 0.007 0.000 0.197 425 E C 0.712 177.076 176.600 -0.392 0.000 1.026 425 E CA 0.714 56.891 56.400 -0.373 0.000 0.862 425 E CB -0.438 28.895 29.700 -0.613 0.000 0.799 425 E HN 0.485 nan 8.360 nan 0.000 0.518 426 F N 0.698 120.686 119.950 0.063 0.000 2.622 426 F HA 0.342 4.874 4.527 0.007 0.000 0.288 426 F C 1.133 176.964 175.800 0.051 0.000 1.120 426 F CA -0.342 57.690 58.000 0.054 0.000 1.423 426 F CB 0.565 39.599 39.000 0.056 0.000 1.127 426 F HN -0.243 nan 8.300 nan 0.000 0.588 427 R N -0.657 119.965 120.500 0.204 0.000 2.771 427 R HA 0.550 4.895 4.340 0.007 0.000 0.274 427 R C -0.965 175.387 176.300 0.086 0.000 0.987 427 R CA -0.581 55.599 56.100 0.134 0.000 0.908 427 R CB 2.242 32.624 30.300 0.136 0.000 1.213 427 R HN -0.202 nan 8.270 nan 0.000 0.468 428 T N 0.058 114.641 114.554 0.049 0.000 2.903 428 T HA 0.641 4.995 4.350 0.007 0.000 0.299 428 T C -0.701 174.013 174.700 0.023 0.000 1.093 428 T CA -0.426 61.702 62.100 0.047 0.000 1.002 428 T CB 1.556 70.379 68.868 -0.076 0.000 1.127 428 T HN 0.674 nan 8.240 nan 0.000 0.488 429 A N 1.914 124.682 122.820 -0.087 0.000 2.406 429 A HA 0.753 5.077 4.320 0.007 0.000 0.243 429 A C 0.408 177.899 177.584 -0.156 0.000 1.082 429 A CA 0.160 52.042 52.037 -0.258 0.000 0.786 429 A CB -0.341 18.214 19.000 -0.741 0.000 1.029 429 A HN 1.485 nan 8.150 nan 0.000 0.495 430 A N -0.043 122.796 122.820 0.031 0.000 2.587 430 A HA 0.655 4.979 4.320 0.007 0.000 0.293 430 A C -1.286 176.396 177.584 0.163 0.000 1.087 430 A CA -0.409 51.675 52.037 0.079 0.000 0.692 430 A CB 1.500 20.522 19.000 0.037 0.000 1.291 430 A HN 1.410 nan 8.150 nan 0.000 0.407 431 V N 1.710 121.697 119.914 0.122 0.000 2.447 431 V HA 0.508 4.632 4.120 0.007 0.000 0.292 431 V C -0.594 175.477 176.094 -0.038 0.000 1.021 431 V CA -0.297 62.041 62.300 0.062 0.000 0.850 431 V CB 1.187 33.109 31.823 0.165 0.000 1.005 431 V HN 0.939 nan 8.190 nan 0.000 0.426 432 E N 2.468 122.554 120.200 -0.190 0.000 2.317 432 E HA 0.861 5.215 4.350 0.007 0.000 0.270 432 E C -0.091 176.141 176.600 -0.613 0.000 0.885 432 E CA -0.752 55.489 56.400 -0.266 0.000 0.760 432 E CB 3.010 32.697 29.700 -0.022 0.000 1.227 432 E HN 0.859 nan 8.360 nan 0.000 0.434 433 G N 1.656 109.900 108.800 -0.926 0.000 2.506 433 G HA2 0.453 4.418 3.960 0.007 0.000 0.292 433 G HA3 0.453 4.418 3.960 0.007 0.000 0.292 433 G C -2.990 171.480 174.900 -0.717 0.000 1.425 433 G CA -0.755 43.556 45.100 -1.315 0.000 0.788 433 G HN 0.375 nan 8.290 nan 0.000 0.490 434 P HA 0.783 nan 4.420 nan 0.000 0.285 434 P C -1.620 175.288 177.300 -0.653 0.000 1.285 434 P CA -0.648 62.208 63.100 -0.408 0.000 0.854 434 P CB 1.757 33.509 31.700 0.087 0.000 1.180 435 F N -0.975 118.993 119.950 0.030 0.000 2.547 435 F HA 0.254 4.785 4.527 0.007 0.000 0.316 435 F C 0.223 176.059 175.800 0.060 0.000 1.121 435 F CA -1.143 56.893 58.000 0.059 0.000 0.911 435 F CB 1.991 41.064 39.000 0.122 0.000 1.179 435 F HN -0.066 nan 8.300 nan 0.000 0.443 436 V N 2.517 122.553 119.914 0.203 0.000 2.529 436 V HA 0.261 4.386 4.120 0.007 0.000 0.292 436 V C -0.052 176.109 176.094 0.111 0.000 1.028 436 V CA 0.397 62.774 62.300 0.128 0.000 1.074 436 V CB 0.464 32.340 31.823 0.088 0.000 0.958 436 V HN 0.834 nan 8.190 nan 0.000 0.481 437 T N 6.626 121.233 114.554 0.090 0.000 3.011 437 T HA 0.533 4.888 4.350 0.007 0.000 0.303 437 T C -0.561 174.165 174.700 0.043 0.000 0.997 437 T CA -0.475 61.655 62.100 0.051 0.000 1.007 437 T CB 1.073 69.973 68.868 0.053 0.000 1.017 437 T HN 0.343 nan 8.240 nan 0.000 0.443 438 L N 2.627 123.864 121.223 0.023 0.000 2.334 438 L HA 0.482 4.826 4.340 0.007 0.000 0.275 438 L C 0.168 177.048 176.870 0.018 0.000 1.036 438 L CA -0.694 54.160 54.840 0.022 0.000 0.807 438 L CB 0.726 42.794 42.059 0.016 0.000 1.231 438 L HN 0.720 nan 8.230 nan 0.000 0.438 439 D N 1.846 122.259 120.400 0.022 0.000 2.870 439 D HA -0.213 4.432 4.640 0.007 0.000 0.228 439 D C 1.144 177.459 176.300 0.026 0.000 1.147 439 D CA 0.794 54.806 54.000 0.020 0.000 0.757 439 D CB -0.621 40.185 40.800 0.010 0.000 1.091 439 D HN 0.638 nan 8.370 nan 0.000 0.429 440 M N -0.312 119.309 119.600 0.036 0.000 2.267 440 M HA -0.158 4.326 4.480 0.007 0.000 0.263 440 M C 1.876 178.206 176.300 0.051 0.000 1.063 440 M CA 1.263 56.590 55.300 0.045 0.000 1.090 440 M CB -0.060 32.574 32.600 0.056 0.000 1.392 440 M HN -0.045 nan 8.290 nan 0.000 0.422 441 E N 0.577 120.804 120.200 0.045 0.000 2.268 441 E HA -0.143 4.211 4.350 0.007 0.000 0.195 441 E C 1.153 177.777 176.600 0.041 0.000 0.995 441 E CA 0.946 57.373 56.400 0.045 0.000 0.836 441 E CB -0.365 29.356 29.700 0.035 0.000 0.763 441 E HN 0.562 nan 8.360 nan 0.000 0.491 442 D N -0.276 120.144 120.400 0.033 0.000 2.363 442 D HA -0.040 4.604 4.640 0.007 0.000 0.220 442 D C 1.336 177.660 176.300 0.041 0.000 0.994 442 D CA 0.249 54.265 54.000 0.027 0.000 0.890 442 D CB -0.018 40.790 40.800 0.013 0.000 0.906 442 D HN 0.180 nan 8.370 nan 0.000 0.530 443 c N 0.873 119.506 118.600 0.055 0.000 2.539 443 c HA 0.198 4.772 4.570 0.007 0.000 0.268 443 c C 1.640 175.800 174.090 0.116 0.000 1.395 443 c CA -0.476 55.897 56.329 0.074 0.000 1.757 443 c CB -0.861 41.699 42.510 0.084 0.000 1.851 443 c HN 0.191 nan 8.230 nan 0.000 0.545 444 G N -0.791 108.077 108.800 0.112 0.000 2.432 444 G HA2 0.380 4.345 3.960 0.007 0.000 0.257 444 G HA3 0.380 4.345 3.960 0.007 0.000 0.257 444 G C -0.985 174.022 174.900 0.179 0.000 1.238 444 G CA 0.037 45.225 45.100 0.147 0.000 0.838 444 G HN 0.417 nan 8.290 nan 0.000 0.547 445 Y N 2.348 122.713 120.300 0.108 0.000 2.308 445 Y HA 0.380 4.934 4.550 0.007 0.000 0.329 445 Y C -0.097 175.864 175.900 0.102 0.000 1.111 445 Y CA -0.935 57.237 58.100 0.121 0.000 1.179 445 Y CB 1.045 39.617 38.460 0.186 0.000 1.201 445 Y HN 0.402 nan 8.280 nan 0.000 0.483 446 N N 7.405 125.692 118.700 -0.688 0.000 2.399 446 N HA 0.330 5.075 4.740 0.007 0.000 0.280 446 N C -0.356 174.691 175.510 -0.773 0.000 1.008 446 N CA -0.418 52.322 53.050 -0.517 0.000 0.894 446 N CB 1.879 40.212 38.487 -0.256 0.000 1.273 446 N HN 0.681 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.321 120.570 -0.416 0.000 2.984 447 I HA 0.000 4.174 4.170 0.007 0.000 0.288 447 I CA 0.000 61.202 61.300 -0.163 0.000 1.566 447 I CB 0.000 38.014 38.000 0.023 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494