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 3i23_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVKXGFIGFG KSANRYHLPY VXIRETLEVK TIFDLHVNEK AAAPFKEKGV DATA SEQUENCE NFTADLNELL TDPEIELITI CTPAHTHYDL AKQAILAGKS VIVEKPFCDT DATA SEQUENCE LEHAEELFAL GQEKGVVVXP YQNRRFDGDY LAXKQVVEQG FLGEINEVET DATA SEQUENCE HIDYYRPGSI TEQGPKENGS FYGLGIHLXD RXIALFGRPD QVTYDIRNNE DATA SEQUENCE VSEAVDNYFD VDLHYGSKLK VKVKTNHSVA SPYPRFIVHG SNGSFIKYGE DATA SEQUENCE DQQENDLKAG IXPDAPGFGE DSPXYYGEVT YRNGNGDWIK KQIKTPVGDY DATA SEQUENCE GRYYDAVYET LKNGAPQLVT KEQALTNIEI LEAGFLNPSP SVYHLKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.821 174.700 0.202 0.000 1.109 2 T CA 0.000 62.240 62.100 0.233 0.000 1.349 2 T CB 0.000 68.930 68.868 0.104 0.000 0.612 3 V N 6.891 126.953 119.914 0.246 0.000 2.385 3 V HA 0.458 4.566 4.120 -0.021 0.000 0.269 3 V C 0.649 176.794 176.094 0.085 0.000 1.043 3 V CA -0.605 61.789 62.300 0.156 0.000 0.906 3 V CB 1.171 33.119 31.823 0.209 0.000 0.995 3 V HN 0.730 nan 8.190 nan 0.000 0.467 7 F N 0.160 120.060 119.950 -0.083 0.000 2.557 7 F HA 0.507 5.022 4.527 -0.021 0.000 0.316 7 F C -0.045 175.757 175.800 0.004 0.000 1.141 7 F CA -0.837 57.122 58.000 -0.067 0.000 0.922 7 F CB 2.255 41.200 39.000 -0.091 0.000 1.194 7 F HN 0.164 nan 8.300 nan 0.000 0.443 8 I N 4.080 124.757 120.570 0.179 0.000 2.241 8 I HA 0.494 4.652 4.170 -0.021 0.000 0.294 8 I C 0.420 176.675 176.117 0.230 0.000 1.145 8 I CA -0.064 61.362 61.300 0.210 0.000 1.261 8 I CB -0.401 37.636 38.000 0.062 0.000 1.475 8 I HN 0.668 nan 8.210 nan 0.000 0.533 9 G N 4.960 113.908 108.800 0.248 0.000 2.653 9 G HA2 -0.082 3.865 3.960 -0.021 0.000 0.656 9 G HA3 -0.082 3.865 3.960 -0.021 0.000 0.656 9 G C -0.976 174.038 174.900 0.189 0.000 1.419 9 G CA -0.815 44.391 45.100 0.175 0.000 0.862 9 G HN 0.260 nan 8.290 nan 0.000 0.639 10 F N 2.902 122.831 119.950 -0.034 0.000 2.805 10 F HA 0.543 5.057 4.527 -0.021 0.000 0.317 10 F C 1.218 176.998 175.800 -0.033 0.000 1.146 10 F CA 0.050 58.008 58.000 -0.070 0.000 1.265 10 F CB 0.173 39.170 39.000 -0.004 0.000 0.992 10 F HN 0.818 nan 8.300 nan 0.000 0.511 11 G N 1.072 109.844 108.800 -0.047 0.000 2.529 11 G HA2 0.035 3.983 3.960 -0.021 0.000 0.277 11 G HA3 0.035 3.983 3.960 -0.021 0.000 0.277 11 G C 1.014 175.828 174.900 -0.142 0.000 1.383 11 G CA -0.061 45.002 45.100 -0.062 0.000 1.050 11 G HN 0.366 nan 8.290 nan 0.000 0.526 12 K N -0.933 119.436 120.400 -0.052 0.000 2.155 12 K HA -0.039 4.269 4.320 -0.021 0.000 0.203 12 K C 2.362 178.987 176.600 0.041 0.000 1.052 12 K CA 1.477 57.738 56.287 -0.043 0.000 0.948 12 K CB -0.495 32.011 32.500 0.011 0.000 0.728 12 K HN 0.284 nan 8.250 nan 0.000 0.448 13 S N 1.179 116.965 115.700 0.143 0.000 2.356 13 S HA -0.088 4.370 4.470 -0.021 0.000 0.223 13 S C 2.127 176.946 174.600 0.364 0.000 1.032 13 S CA 1.210 59.605 58.200 0.325 0.000 1.005 13 S CB -0.298 63.083 63.200 0.301 0.000 0.867 13 S HN 0.526 nan 8.310 nan 0.000 0.449 14 A N 1.109 124.015 122.820 0.143 0.000 2.066 14 A HA 0.085 4.392 4.320 -0.021 0.000 0.218 14 A C 1.913 179.422 177.584 -0.125 0.000 1.157 14 A CA 0.968 53.002 52.037 -0.007 0.000 0.670 14 A CB -0.394 18.448 19.000 -0.262 0.000 0.804 14 A HN 0.591 nan 8.150 nan 0.000 0.453 15 N N -1.175 117.431 118.700 -0.157 0.000 2.373 15 N HA 0.013 4.740 4.740 -0.021 0.000 0.181 15 N C 1.646 177.091 175.510 -0.108 0.000 1.082 15 N CA 0.432 53.363 53.050 -0.198 0.000 0.885 15 N CB 0.159 38.452 38.487 -0.323 0.000 0.977 15 N HN 0.607 nan 8.380 nan 0.000 0.462 16 R N -0.793 119.631 120.500 -0.127 0.000 2.287 16 R HA 0.087 4.414 4.340 -0.021 0.000 0.197 16 R C 0.632 176.679 176.300 -0.423 0.000 0.900 16 R CA 0.408 56.296 56.100 -0.352 0.000 1.052 16 R CB 0.343 30.279 30.300 -0.606 0.000 1.117 16 R HN 0.070 nan 8.270 nan 0.000 0.568 17 Y N -1.618 118.819 120.300 0.227 0.000 2.444 17 Y HA 0.293 4.831 4.550 -0.020 0.000 0.252 17 Y C 1.834 177.861 175.900 0.212 0.000 1.091 17 Y CA -0.130 58.138 58.100 0.279 0.000 1.276 17 Y CB 0.363 38.875 38.460 0.086 0.000 1.170 17 Y HN 0.047 nan 8.280 nan 0.000 0.517 18 H N -0.567 118.727 119.070 0.375 0.000 2.332 18 H HA 0.160 4.704 4.556 -0.021 0.000 0.316 18 H C 2.017 177.458 175.328 0.188 0.000 1.069 18 H CA 0.919 57.148 56.048 0.301 0.000 1.484 18 H CB -0.305 29.576 29.762 0.198 0.000 1.496 18 H HN 0.187 nan 8.280 nan 0.000 0.623 19 L N 0.777 122.072 121.223 0.119 0.000 2.131 19 L HA -0.091 4.237 4.340 -0.021 0.000 0.210 19 L C -0.534 176.414 176.870 0.131 0.000 1.092 19 L CA 0.922 55.803 54.840 0.069 0.000 0.759 19 L CB -1.302 40.733 42.059 -0.040 0.000 0.903 19 L HN 0.214 nan 8.230 nan 0.000 0.435 20 P HA -0.143 nan 4.420 nan 0.000 0.223 20 P C 0.755 177.914 177.300 -0.235 0.000 1.151 20 P CA 1.348 64.362 63.100 -0.143 0.000 0.787 20 P CB 0.053 31.564 31.700 -0.316 0.000 0.788 21 Y N -1.850 118.484 120.300 0.057 0.000 2.396 21 Y HA 0.044 4.582 4.550 -0.020 0.000 0.292 21 Y C 1.655 177.571 175.900 0.027 0.000 1.128 21 Y CA 0.050 58.194 58.100 0.074 0.000 1.194 21 Y CB -0.863 37.712 38.460 0.193 0.000 1.124 21 Y HN -0.345 nan 8.280 nan 0.000 0.543 25 R N 2.220 122.726 120.500 0.010 0.000 2.229 25 R HA 0.328 4.656 4.340 -0.021 0.000 0.332 25 R C 0.416 176.694 176.300 -0.037 0.000 0.989 25 R CA -0.269 55.823 56.100 -0.014 0.000 0.842 25 R CB 1.109 31.403 30.300 -0.010 0.000 1.119 25 R HN 0.152 nan 8.270 nan 0.000 0.456 26 E N 0.711 120.881 120.200 -0.049 0.000 2.516 26 E HA -0.106 4.232 4.350 -0.021 0.000 0.199 26 E C 0.936 177.483 176.600 -0.087 0.000 1.069 26 E CA 1.129 57.500 56.400 -0.048 0.000 0.876 26 E CB 0.312 29.991 29.700 -0.036 0.000 0.843 26 E HN 0.660 nan 8.360 nan 0.000 0.530 27 T N -1.621 112.830 114.554 -0.172 0.000 3.067 27 T HA 0.089 4.426 4.350 -0.021 0.000 0.257 27 T C 0.792 175.374 174.700 -0.197 0.000 1.105 27 T CA -0.038 61.849 62.100 -0.355 0.000 1.104 27 T CB 0.320 68.714 68.868 -0.789 0.000 0.925 27 T HN -0.126 nan 8.240 nan 0.000 0.498 28 L N 1.106 122.278 121.223 -0.085 0.000 2.358 28 L HA 0.685 5.012 4.340 -0.021 0.000 0.268 28 L C -0.115 176.766 176.870 0.019 0.000 1.032 28 L CA -0.584 54.257 54.840 0.001 0.000 0.805 28 L CB 1.315 43.374 42.059 0.001 0.000 1.253 28 L HN 0.343 nan 8.230 nan 0.000 0.452 29 E N 0.347 120.568 120.200 0.035 0.000 2.349 29 E HA 0.364 4.701 4.350 -0.021 0.000 0.290 29 E C -1.868 174.751 176.600 0.031 0.000 0.901 29 E CA -0.323 56.097 56.400 0.033 0.000 0.800 29 E CB 2.029 31.749 29.700 0.033 0.000 1.303 29 E HN 0.283 nan 8.360 nan 0.000 0.397 30 V N 5.679 125.618 119.914 0.041 0.000 2.364 30 V HA 0.229 4.337 4.120 -0.021 0.000 0.272 30 V C 0.990 177.083 176.094 -0.002 0.000 1.036 30 V CA -0.247 62.076 62.300 0.038 0.000 0.880 30 V CB 1.255 33.126 31.823 0.081 0.000 0.991 30 V HN 0.710 nan 8.190 nan 0.000 0.460 31 K N 2.872 123.256 120.400 -0.026 0.000 2.159 31 K HA 0.182 4.490 4.320 -0.021 0.000 0.210 31 K C 0.377 176.919 176.600 -0.097 0.000 1.026 31 K CA 0.650 56.911 56.287 -0.044 0.000 0.959 31 K CB 0.425 32.906 32.500 -0.031 0.000 0.890 31 K HN 0.698 nan 8.250 nan 0.000 0.459 32 T N 1.936 116.430 114.554 -0.101 0.000 2.829 32 T HA 0.436 4.773 4.350 -0.021 0.000 0.280 32 T C -0.595 174.000 174.700 -0.174 0.000 0.999 32 T CA -0.711 61.301 62.100 -0.147 0.000 0.983 32 T CB 1.740 70.568 68.868 -0.067 0.000 0.968 32 T HN 0.016 nan 8.240 nan 0.000 0.446 33 I N 2.955 123.297 120.570 -0.380 0.000 2.412 33 I HA 0.461 4.618 4.170 -0.021 0.000 0.296 33 I C -0.743 175.299 176.117 -0.124 0.000 0.987 33 I CA -1.172 59.904 61.300 -0.373 0.000 1.180 33 I CB 1.307 38.652 38.000 -1.091 0.000 1.340 33 I HN 0.659 nan 8.210 nan 0.000 0.455 34 F N 6.124 126.027 119.950 -0.079 0.000 2.434 34 F HA 0.448 4.963 4.527 -0.021 0.000 0.355 34 F C -0.641 175.172 175.800 0.022 0.000 1.115 34 F CA -0.367 57.614 58.000 -0.031 0.000 1.010 34 F CB 0.637 39.614 39.000 -0.037 0.000 1.234 34 F HN 0.390 nan 8.300 nan 0.000 0.439 35 D N 5.171 125.144 120.400 -0.711 0.000 2.780 35 D HA 0.171 4.799 4.640 -0.021 0.000 0.242 35 D C 0.355 176.202 176.300 -0.755 0.000 1.135 35 D CA -0.387 53.310 54.000 -0.504 0.000 0.859 35 D CB 2.456 43.217 40.800 -0.066 0.000 1.530 35 D HN 0.613 nan 8.370 nan 0.000 0.493 36 L N 2.936 123.750 121.223 -0.683 0.000 2.141 36 L HA -0.048 4.280 4.340 -0.021 0.000 0.209 36 L C 0.521 177.025 176.870 -0.611 0.000 1.094 36 L CA 1.469 55.893 54.840 -0.693 0.000 0.763 36 L CB -0.128 41.498 42.059 -0.722 0.000 0.908 36 L HN 0.435 nan 8.230 nan 0.000 0.437 37 H N -1.186 117.826 119.070 -0.097 0.000 2.380 37 H HA 0.369 4.912 4.556 -0.021 0.000 0.231 37 H C -0.169 175.153 175.328 -0.010 0.000 1.415 37 H CA -0.959 55.063 56.048 -0.042 0.000 1.433 37 H CB -0.322 29.432 29.762 -0.012 0.000 1.544 37 H HN -0.190 nan 8.280 nan 0.000 0.503 38 V N 1.679 121.619 119.914 0.043 0.000 3.432 38 V HA -0.058 4.050 4.120 -0.021 0.000 0.304 38 V C 1.087 177.230 176.094 0.082 0.000 1.107 38 V CA -0.015 62.327 62.300 0.071 0.000 1.153 38 V CB 0.839 32.632 31.823 -0.051 0.000 1.072 38 V HN 0.602 nan 8.190 nan 0.000 0.485 39 N N 0.577 119.361 118.700 0.140 0.000 2.342 39 N HA 0.241 4.968 4.740 -0.021 0.000 0.293 39 N C 0.347 175.855 175.510 -0.004 0.000 1.026 39 N CA -0.448 52.661 53.050 0.098 0.000 0.857 39 N CB 2.143 40.727 38.487 0.163 0.000 1.256 39 N HN 0.582 nan 8.380 nan 0.000 0.484 40 E N 2.284 122.455 120.200 -0.048 0.000 2.076 40 E HA -0.004 4.334 4.350 -0.021 0.000 0.190 40 E C 0.851 177.416 176.600 -0.059 0.000 0.979 40 E CA 1.416 57.755 56.400 -0.102 0.000 0.807 40 E CB 0.210 29.863 29.700 -0.078 0.000 0.761 40 E HN 0.483 nan 8.360 nan 0.000 0.454 41 K N 0.129 120.524 120.400 -0.008 0.000 2.228 41 K HA 0.144 4.452 4.320 -0.021 0.000 0.202 41 K C 1.705 178.334 176.600 0.048 0.000 1.051 41 K CA 0.974 57.264 56.287 0.006 0.000 0.960 41 K CB -0.265 32.238 32.500 0.004 0.000 0.743 41 K HN 0.120 nan 8.250 nan 0.000 0.458 42 A N 0.381 123.270 122.820 0.115 0.000 1.898 42 A HA 0.116 4.423 4.320 -0.021 0.000 0.214 42 A C 2.231 180.089 177.584 0.456 0.000 1.183 42 A CA 1.463 53.642 52.037 0.236 0.000 0.622 42 A CB -0.580 18.553 19.000 0.221 0.000 0.824 42 A HN 0.229 nan 8.150 nan 0.000 0.444 43 A N -0.225 122.776 122.820 0.303 0.000 2.016 43 A HA 0.345 4.652 4.320 -0.021 0.000 0.217 43 A C 2.374 179.946 177.584 -0.020 0.000 1.162 43 A CA 1.458 53.487 52.037 -0.014 0.000 0.662 43 A CB -0.837 17.416 19.000 -1.246 0.000 0.812 43 A HN 0.976 nan 8.150 nan 0.000 0.450 44 A N 1.257 124.052 122.820 -0.042 0.000 1.896 44 A HA -0.186 4.121 4.320 -0.021 0.000 0.220 44 A C 0.509 178.088 177.584 -0.009 0.000 1.206 44 A CA 2.184 54.196 52.037 -0.042 0.000 0.647 44 A CB -1.739 17.240 19.000 -0.035 0.000 0.828 44 A HN 0.527 nan 8.150 nan 0.000 0.455 45 P HA -0.084 nan 4.420 nan 0.000 0.221 45 P C 1.084 178.302 177.300 -0.136 0.000 1.150 45 P CA 0.885 63.905 63.100 -0.135 0.000 0.800 45 P CB -0.205 31.340 31.700 -0.257 0.000 0.787 46 F N 1.128 121.145 119.950 0.112 0.000 2.187 46 F HA 0.038 4.553 4.527 -0.021 0.000 0.295 46 F C 2.486 178.405 175.800 0.198 0.000 1.091 46 F CA 1.245 59.360 58.000 0.192 0.000 1.308 46 F CB -0.745 38.483 39.000 0.379 0.000 1.030 46 F HN -0.195 nan 8.300 nan 0.000 0.487 47 K N 0.091 120.713 120.400 0.369 0.000 2.148 47 K HA -0.186 4.121 4.320 -0.021 0.000 0.204 47 K C 1.839 178.519 176.600 0.132 0.000 1.050 47 K CA 1.174 57.613 56.287 0.254 0.000 0.942 47 K CB -0.256 32.322 32.500 0.129 0.000 0.724 47 K HN 0.274 nan 8.250 nan 0.000 0.446 48 E N 0.725 120.975 120.200 0.083 0.000 2.478 48 E HA -0.107 4.231 4.350 -0.021 0.000 0.198 48 E C 0.959 177.581 176.600 0.037 0.000 1.046 48 E CA 0.548 56.970 56.400 0.037 0.000 0.870 48 E CB 0.366 30.067 29.700 0.002 0.000 0.818 48 E HN 0.027 nan 8.360 nan 0.000 0.527 49 K N -1.001 119.441 120.400 0.070 0.000 2.358 49 K HA 0.109 4.417 4.320 -0.021 0.000 0.197 49 K C 0.944 177.588 176.600 0.074 0.000 1.025 49 K CA 0.670 56.994 56.287 0.062 0.000 1.104 49 K CB 1.351 33.899 32.500 0.080 0.000 0.855 49 K HN 0.240 nan 8.250 nan 0.000 0.531 50 G N 1.001 109.853 108.800 0.085 0.000 2.176 50 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.232 50 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.232 50 G C 0.169 175.114 174.900 0.075 0.000 0.986 50 G CA 0.063 45.204 45.100 0.069 0.000 0.643 50 G HN 0.075 nan 8.290 nan 0.000 0.522 51 V N 1.799 121.783 119.914 0.117 0.000 2.637 51 V HA 0.358 4.465 4.120 -0.021 0.000 0.296 51 V C 0.668 176.791 176.094 0.047 0.000 1.046 51 V CA -0.379 61.953 62.300 0.054 0.000 1.066 51 V CB 1.538 33.409 31.823 0.081 0.000 0.968 51 V HN 0.443 nan 8.190 nan 0.000 0.483 52 N N 3.448 122.096 118.700 -0.086 0.000 2.419 52 N HA 0.425 5.153 4.740 -0.021 0.000 0.277 52 N C -1.249 174.136 175.510 -0.208 0.000 1.006 52 N CA -0.277 52.751 53.050 -0.036 0.000 0.923 52 N CB 1.091 39.563 38.487 -0.025 0.000 1.140 52 N HN 0.421 nan 8.380 nan 0.000 0.488 53 F N 0.507 120.405 119.950 -0.087 0.000 2.483 53 F HA 0.529 5.043 4.527 -0.021 0.000 0.329 53 F C 1.056 176.809 175.800 -0.079 0.000 1.064 53 F CA -0.326 57.592 58.000 -0.136 0.000 0.986 53 F CB 2.232 41.102 39.000 -0.216 0.000 1.218 53 F HN 0.268 nan 8.300 nan 0.000 0.484 54 T N -0.100 114.509 114.554 0.091 0.000 2.907 54 T HA 0.532 4.870 4.350 -0.021 0.000 0.344 54 T C -0.889 173.807 174.700 -0.006 0.000 1.675 54 T CA -0.088 62.054 62.100 0.071 0.000 1.076 54 T CB 1.141 70.075 68.868 0.109 0.000 1.483 54 T HN 0.732 nan 8.240 nan 0.000 0.487 55 A N 2.036 124.851 122.820 -0.008 0.000 2.503 55 A HA 0.455 4.763 4.320 -0.021 0.000 0.263 55 A C 0.145 177.923 177.584 0.323 0.000 1.258 55 A CA 0.032 51.987 52.037 -0.137 0.000 0.936 55 A CB -0.144 18.781 19.000 -0.125 0.000 1.070 55 A HN 0.662 nan 8.150 nan 0.000 0.522 56 D N 0.090 120.721 120.400 0.385 0.000 2.412 56 D HA 0.318 4.946 4.640 -0.021 0.000 0.224 56 D C 0.895 177.326 176.300 0.218 0.000 1.093 56 D CA -0.506 53.662 54.000 0.281 0.000 0.850 56 D CB 0.858 41.732 40.800 0.124 0.000 1.046 56 D HN 0.010 nan 8.370 nan 0.000 0.507 57 L N 4.531 125.707 121.223 -0.078 0.000 2.083 57 L HA -0.024 4.304 4.340 -0.021 0.000 0.209 57 L C 1.218 177.886 176.870 -0.336 0.000 1.083 57 L CA 1.835 56.261 54.840 -0.689 0.000 0.752 57 L CB -0.624 40.942 42.059 -0.822 0.000 0.899 57 L HN 0.511 nan 8.230 nan 0.000 0.433 58 N N -0.899 117.695 118.700 -0.176 0.000 2.459 58 N HA -0.188 4.539 4.740 -0.021 0.000 0.181 58 N C 1.502 176.962 175.510 -0.083 0.000 1.046 58 N CA 0.718 53.694 53.050 -0.122 0.000 0.904 58 N CB -0.028 38.410 38.487 -0.082 0.000 0.964 58 N HN 0.513 nan 8.380 nan 0.000 0.444 59 E N 0.660 120.829 120.200 -0.052 0.000 2.338 59 E HA -0.123 4.215 4.350 -0.021 0.000 0.197 59 E C 1.647 178.226 176.600 -0.034 0.000 1.007 59 E CA 0.501 56.889 56.400 -0.021 0.000 0.849 59 E CB 0.220 29.932 29.700 0.021 0.000 0.774 59 E HN 0.215 nan 8.360 nan 0.000 0.506 60 L N -0.261 120.921 121.223 -0.068 0.000 2.388 60 L HA 0.149 4.477 4.340 -0.021 0.000 0.209 60 L C 1.666 178.474 176.870 -0.103 0.000 1.061 60 L CA 1.020 55.813 54.840 -0.078 0.000 0.834 60 L CB -0.054 41.953 42.059 -0.086 0.000 1.029 60 L HN 0.145 nan 8.230 nan 0.000 0.473 61 L N -0.406 120.736 121.223 -0.136 0.000 2.179 61 L HA -0.066 4.261 4.340 -0.021 0.000 0.208 61 L C 2.255 179.070 176.870 -0.092 0.000 1.096 61 L CA 1.479 56.243 54.840 -0.127 0.000 0.779 61 L CB -0.876 41.090 42.059 -0.156 0.000 0.922 61 L HN 0.457 nan 8.230 nan 0.000 0.443 62 T N -4.620 109.887 114.554 -0.078 0.000 3.054 62 T HA -0.076 4.261 4.350 -0.021 0.000 0.259 62 T C 0.926 175.598 174.700 -0.047 0.000 1.092 62 T CA -0.247 61.818 62.100 -0.058 0.000 1.121 62 T CB -0.273 68.566 68.868 -0.048 0.000 0.912 62 T HN 0.086 nan 8.240 nan 0.000 0.489 63 D N 4.208 124.580 120.400 -0.048 0.000 2.479 63 D HA 0.005 4.633 4.640 -0.021 0.000 0.257 63 D C -0.988 175.290 176.300 -0.037 0.000 1.230 63 D CA -1.323 52.654 54.000 -0.038 0.000 0.912 63 D CB 1.387 42.164 40.800 -0.039 0.000 1.130 63 D HN 0.204 nan 8.370 nan 0.000 0.515 64 P HA -0.099 nan 4.420 nan 0.000 0.225 64 P C 1.035 178.321 177.300 -0.024 0.000 1.156 64 P CA 0.638 63.722 63.100 -0.027 0.000 0.787 64 P CB 0.364 32.051 31.700 -0.022 0.000 0.802 65 E N -0.397 119.790 120.200 -0.021 0.000 2.427 65 E HA 0.044 4.382 4.350 -0.021 0.000 0.196 65 E C 0.644 177.233 176.600 -0.018 0.000 1.028 65 E CA -0.065 56.326 56.400 -0.016 0.000 0.864 65 E CB -0.076 29.618 29.700 -0.011 0.000 0.813 65 E HN 0.256 nan 8.360 nan 0.000 0.514 66 I N 1.330 121.883 120.570 -0.028 0.000 2.440 66 I HA 0.037 4.194 4.170 -0.021 0.000 0.294 66 I C 0.999 177.093 176.117 -0.037 0.000 0.995 66 I CA 0.113 61.393 61.300 -0.034 0.000 1.306 66 I CB 1.401 39.372 38.000 -0.048 0.000 1.407 66 I HN 0.133 nan 8.210 nan 0.000 0.501 67 E N 4.726 124.906 120.200 -0.034 0.000 2.467 67 E HA 0.180 4.517 4.350 -0.021 0.000 0.213 67 E C -0.208 176.368 176.600 -0.040 0.000 0.823 67 E CA -0.332 56.048 56.400 -0.034 0.000 1.233 67 E CB 0.625 30.311 29.700 -0.022 0.000 1.233 67 E HN 0.328 nan 8.360 nan 0.000 0.585 68 L N 1.586 122.784 121.223 -0.043 0.000 2.334 68 L HA 0.612 4.940 4.340 -0.021 0.000 0.273 68 L C -1.443 175.360 176.870 -0.111 0.000 1.013 68 L CA -0.900 53.909 54.840 -0.052 0.000 0.816 68 L CB 1.722 43.775 42.059 -0.009 0.000 1.278 68 L HN 0.116 nan 8.230 nan 0.000 0.431 69 I N 2.702 123.190 120.570 -0.136 0.000 2.644 69 I HA 0.295 4.453 4.170 -0.021 0.000 0.291 69 I C -0.875 175.094 176.117 -0.247 0.000 1.180 69 I CA -0.430 60.742 61.300 -0.214 0.000 1.040 69 I CB 2.421 40.324 38.000 -0.163 0.000 1.255 69 I HN 0.499 nan 8.210 nan 0.000 0.422 70 T N 6.387 120.675 114.554 -0.443 0.000 2.824 70 T HA 0.606 4.944 4.350 -0.021 0.000 0.280 70 T C -0.158 174.409 174.700 -0.222 0.000 0.995 70 T CA -0.337 61.530 62.100 -0.387 0.000 1.009 70 T CB 1.359 69.816 68.868 -0.685 0.000 0.955 70 T HN 0.262 nan 8.240 nan 0.000 0.452 71 I N 2.516 122.978 120.570 -0.180 0.000 2.330 71 I HA 0.292 4.450 4.170 -0.021 0.000 0.289 71 I C -0.089 175.935 176.117 -0.155 0.000 1.001 71 I CA -0.569 60.634 61.300 -0.160 0.000 1.193 71 I CB 0.911 38.744 38.000 -0.278 0.000 1.345 71 I HN 0.721 nan 8.210 nan 0.000 0.461 72 C N 3.590 122.890 119.300 0.000 0.000 2.751 72 C HA 0.272 4.719 4.460 -0.021 0.000 0.248 72 C C 1.070 176.158 174.990 0.164 0.000 1.710 72 C CA -0.580 58.482 59.018 0.075 0.000 1.676 72 C CB -1.241 26.523 27.740 0.039 0.000 3.106 72 C HN 0.803 nan 8.230 nan 0.000 0.502 73 T N -2.294 112.394 114.554 0.224 0.000 2.922 73 T HA 0.596 4.934 4.350 -0.021 0.000 0.281 73 T C -3.045 171.812 174.700 0.261 0.000 1.005 73 T CA -1.967 60.263 62.100 0.217 0.000 0.982 73 T CB 0.389 69.351 68.868 0.157 0.000 1.158 73 T HN -0.095 nan 8.240 nan 0.000 0.566 74 P HA 0.173 nan 4.420 nan 0.000 0.264 74 P C 0.755 177.962 177.300 -0.154 0.000 1.179 74 P CA 0.176 63.330 63.100 0.090 0.000 0.763 74 P CB 0.106 31.957 31.700 0.250 0.000 0.806 75 A N 3.760 126.456 122.820 -0.206 0.000 1.997 75 A HA -0.259 4.048 4.320 -0.021 0.000 0.221 75 A C 1.797 179.195 177.584 -0.310 0.000 1.172 75 A CA 2.038 53.802 52.037 -0.455 0.000 0.645 75 A CB -1.464 17.444 19.000 -0.153 0.000 0.813 75 A HN 0.799 nan 8.150 nan 0.000 0.454 76 H N -0.736 118.225 119.070 -0.181 0.000 2.547 76 H HA 0.007 4.550 4.556 -0.021 0.000 0.272 76 H C 1.499 176.810 175.328 -0.028 0.000 0.989 76 H CA 1.675 57.675 56.048 -0.081 0.000 1.214 76 H CB -1.016 28.720 29.762 -0.045 0.000 1.389 76 H HN 0.527 nan 8.280 nan 0.000 0.577 77 T N -2.756 111.482 114.554 -0.527 0.000 3.044 77 T HA 0.026 4.364 4.350 -0.021 0.000 0.250 77 T C 1.412 176.089 174.700 -0.039 0.000 1.081 77 T CA -0.005 61.903 62.100 -0.320 0.000 1.040 77 T CB -0.661 68.014 68.868 -0.321 0.000 0.962 77 T HN 0.520 nan 8.240 nan 0.000 0.506 78 H N -0.559 118.437 119.070 -0.124 0.000 2.422 78 H HA -0.094 4.449 4.556 -0.021 0.000 0.298 78 H C 1.928 177.165 175.328 -0.152 0.000 1.098 78 H CA 1.659 57.643 56.048 -0.108 0.000 1.315 78 H CB -0.123 29.607 29.762 -0.054 0.000 1.382 78 H HN 0.554 nan 8.280 nan 0.000 0.523 79 Y N 1.490 121.720 120.300 -0.116 0.000 2.184 79 Y HA -0.164 4.375 4.550 -0.020 0.000 0.290 79 Y C 2.069 177.824 175.900 -0.241 0.000 1.129 79 Y CA 1.127 59.081 58.100 -0.242 0.000 1.144 79 Y CB 0.074 38.362 38.460 -0.287 0.000 0.995 79 Y HN 0.058 nan 8.280 nan 0.000 0.513 80 D N 0.337 120.410 120.400 -0.545 0.000 2.224 80 D HA -0.099 4.528 4.640 -0.021 0.000 0.205 80 D C 2.107 178.177 176.300 -0.384 0.000 0.965 80 D CA 0.976 54.628 54.000 -0.581 0.000 0.852 80 D CB 0.124 40.726 40.800 -0.330 0.000 0.947 80 D HN 0.435 nan 8.370 nan 0.000 0.494 81 L N 0.607 121.665 121.223 -0.275 0.000 2.072 81 L HA -0.068 4.260 4.340 -0.021 0.000 0.205 81 L C 2.575 179.298 176.870 -0.245 0.000 1.079 81 L CA 0.809 55.516 54.840 -0.222 0.000 0.752 81 L CB -0.281 41.686 42.059 -0.153 0.000 0.906 81 L HN -0.067 nan 8.230 nan 0.000 0.436 82 A N -0.212 122.442 122.820 -0.278 0.000 2.015 82 A HA -0.215 4.093 4.320 -0.021 0.000 0.219 82 A C 2.364 179.780 177.584 -0.279 0.000 1.163 82 A CA 1.592 53.465 52.037 -0.272 0.000 0.646 82 A CB -0.301 18.498 19.000 -0.335 0.000 0.806 82 A HN 0.298 nan 8.150 nan 0.000 0.448 83 K N -0.553 119.624 120.400 -0.371 0.000 2.021 83 K HA -0.120 4.188 4.320 -0.021 0.000 0.205 83 K C 2.232 178.684 176.600 -0.247 0.000 1.047 83 K CA 1.377 57.455 56.287 -0.349 0.000 0.943 83 K CB -0.177 31.992 32.500 -0.552 0.000 0.725 83 K HN 0.578 nan 8.250 nan 0.000 0.439 84 Q N -0.234 119.416 119.800 -0.250 0.000 2.124 84 Q HA -0.130 4.198 4.340 -0.021 0.000 0.202 84 Q C 1.981 177.879 176.000 -0.170 0.000 0.977 84 Q CA 1.561 57.247 55.803 -0.196 0.000 0.850 84 Q CB -0.072 28.544 28.738 -0.202 0.000 0.901 84 Q HN 0.372 nan 8.270 nan 0.000 0.429 85 A N 0.674 123.388 122.820 -0.176 0.000 1.897 85 A HA -0.113 4.194 4.320 -0.021 0.000 0.215 85 A C 2.016 179.527 177.584 -0.123 0.000 1.181 85 A CA 0.806 52.753 52.037 -0.150 0.000 0.620 85 A CB -0.486 18.422 19.000 -0.153 0.000 0.821 85 A HN 0.286 nan 8.150 nan 0.000 0.443 86 I N -0.013 120.483 120.570 -0.125 0.000 2.208 86 I HA -0.237 3.921 4.170 -0.021 0.000 0.245 86 I C 2.221 178.290 176.117 -0.080 0.000 1.097 86 I CA 0.831 62.074 61.300 -0.095 0.000 1.363 86 I CB -0.209 37.735 38.000 -0.095 0.000 1.051 86 I HN 0.244 nan 8.210 nan 0.000 0.413 87 L N 0.524 121.693 121.223 -0.091 0.000 2.046 87 L HA -0.161 4.167 4.340 -0.021 0.000 0.208 87 L C 2.758 179.585 176.870 -0.071 0.000 1.077 87 L CA 2.016 56.810 54.840 -0.076 0.000 0.747 87 L CB -1.651 40.358 42.059 -0.084 0.000 0.896 87 L HN 0.232 nan 8.230 nan 0.000 0.432 88 A N -0.606 122.164 122.820 -0.084 0.000 2.234 88 A HA 0.079 4.386 4.320 -0.021 0.000 0.216 88 A C 1.697 179.243 177.584 -0.064 0.000 1.167 88 A CA 1.137 53.127 52.037 -0.078 0.000 0.698 88 A CB -0.758 18.185 19.000 -0.095 0.000 0.779 88 A HN 0.646 nan 8.150 nan 0.000 0.475 89 G N -1.630 107.134 108.800 -0.060 0.000 2.142 89 G HA2 -0.208 3.740 3.960 -0.021 0.000 0.225 89 G HA3 -0.208 3.740 3.960 -0.021 0.000 0.225 89 G C -0.072 174.799 174.900 -0.048 0.000 1.015 89 G CA 0.542 45.613 45.100 -0.048 0.000 0.716 89 G HN 0.603 nan 8.290 nan 0.000 0.508 90 K N 0.226 120.591 120.400 -0.059 0.000 2.267 90 K HA 0.740 5.048 4.320 -0.021 0.000 0.246 90 K C 0.174 176.741 176.600 -0.054 0.000 0.954 90 K CA -0.523 55.729 56.287 -0.057 0.000 0.824 90 K CB 1.611 34.069 32.500 -0.071 0.000 1.167 90 K HN 0.093 nan 8.250 nan 0.000 0.431 91 S N 0.704 116.378 115.700 -0.043 0.000 2.565 91 S HA 0.457 4.915 4.470 -0.021 0.000 0.274 91 S C -0.639 173.938 174.600 -0.038 0.000 1.309 91 S CA -0.889 57.292 58.200 -0.031 0.000 1.043 91 S CB 0.698 63.888 63.200 -0.017 0.000 0.939 91 S HN 0.416 nan 8.310 nan 0.000 0.504 92 V N 1.216 121.114 119.914 -0.028 0.000 2.876 92 V HA 0.667 4.775 4.120 -0.021 0.000 0.312 92 V C -1.066 175.044 176.094 0.027 0.000 1.085 92 V CA -0.998 61.282 62.300 -0.034 0.000 0.945 92 V CB 1.615 33.393 31.823 -0.075 0.000 1.017 92 V HN 0.664 nan 8.190 nan 0.000 0.428 93 I N 4.042 124.623 120.570 0.018 0.000 2.377 93 I HA 0.582 4.739 4.170 -0.021 0.000 0.293 93 I C -0.362 175.781 176.117 0.044 0.000 0.987 93 I CA -0.601 60.758 61.300 0.097 0.000 1.185 93 I CB 1.587 39.647 38.000 0.099 0.000 1.341 93 I HN 0.541 nan 8.210 nan 0.000 0.455 94 V N 6.059 126.058 119.914 0.142 0.000 2.443 94 V HA 0.306 4.414 4.120 -0.021 0.000 0.293 94 V C 0.349 176.518 176.094 0.126 0.000 1.021 94 V CA -0.921 61.406 62.300 0.045 0.000 0.848 94 V CB 1.587 33.472 31.823 0.103 0.000 0.998 94 V HN 0.676 nan 8.190 nan 0.000 0.424 95 E N 2.916 123.122 120.200 0.009 0.000 2.409 95 E HA 0.161 4.499 4.350 -0.021 0.000 0.257 95 E C 0.075 176.851 176.600 0.293 0.000 1.150 95 E CA -0.509 56.016 56.400 0.209 0.000 0.942 95 E CB 0.812 30.661 29.700 0.249 0.000 0.979 95 E HN 0.737 nan 8.360 nan 0.000 0.447 96 K N 1.612 122.172 120.400 0.266 0.000 2.401 96 K HA 0.217 4.525 4.320 -0.021 0.000 0.278 96 K C -2.301 174.451 176.600 0.252 0.000 1.018 96 K CA -1.271 55.141 56.287 0.209 0.000 0.981 96 K CB 0.187 32.686 32.500 -0.002 0.000 0.933 96 K HN 0.143 nan 8.250 nan 0.000 0.477 97 P HA -0.002 nan 4.420 nan 0.000 0.282 97 P C -0.075 177.443 177.300 0.363 0.000 1.249 97 P CA -0.599 62.630 63.100 0.215 0.000 0.806 97 P CB 0.656 32.454 31.700 0.164 0.000 0.984 98 F N 2.322 122.359 119.950 0.145 0.000 2.046 98 F HA -0.081 4.433 4.527 -0.021 0.000 0.297 98 F C 0.675 176.579 175.800 0.175 0.000 1.123 98 F CA 1.215 59.300 58.000 0.142 0.000 1.199 98 F CB -0.197 38.865 39.000 0.103 0.000 0.972 98 F HN 0.269 nan 8.300 nan 0.000 0.474 99 C N 0.705 120.107 119.300 0.171 0.000 3.090 99 C HA 0.219 4.667 4.460 -0.021 0.000 0.305 99 C C 0.890 175.951 174.990 0.119 0.000 1.292 99 C CA -0.491 58.570 59.018 0.071 0.000 1.482 99 C CB 1.407 29.167 27.740 0.033 0.000 1.897 99 C HN 0.577 nan 8.230 nan 0.000 0.469 100 D N 0.718 121.167 120.400 0.080 0.000 2.218 100 D HA -0.073 4.554 4.640 -0.021 0.000 0.204 100 D C 0.649 176.998 176.300 0.082 0.000 0.976 100 D CA 1.439 55.490 54.000 0.084 0.000 0.853 100 D CB -0.235 40.605 40.800 0.066 0.000 0.939 100 D HN 0.729 nan 8.370 nan 0.000 0.481 101 T N -3.608 110.988 114.554 0.070 0.000 2.896 101 T HA 0.394 4.731 4.350 -0.021 0.000 0.297 101 T C 0.664 175.386 174.700 0.036 0.000 1.108 101 T CA -0.937 61.163 62.100 0.001 0.000 1.004 101 T CB 1.922 70.686 68.868 -0.172 0.000 1.159 101 T HN -0.092 nan 8.240 nan 0.000 0.499 102 L N 1.256 122.501 121.223 0.036 0.000 2.046 102 L HA 0.048 4.376 4.340 -0.021 0.000 0.208 102 L C 2.454 179.363 176.870 0.064 0.000 1.077 102 L CA 1.867 56.754 54.840 0.077 0.000 0.747 102 L CB -0.925 41.168 42.059 0.057 0.000 0.896 102 L HN 0.876 nan 8.230 nan 0.000 0.432 103 E N -1.570 118.608 120.200 -0.036 0.000 2.153 103 E HA -0.231 4.107 4.350 -0.021 0.000 0.194 103 E C 1.937 178.502 176.600 -0.058 0.000 0.988 103 E CA 1.121 57.476 56.400 -0.074 0.000 0.811 103 E CB -0.227 29.366 29.700 -0.178 0.000 0.746 103 E HN 0.615 nan 8.360 nan 0.000 0.466 104 H N 0.052 119.076 119.070 -0.077 0.000 2.403 104 H HA 0.142 4.686 4.556 -0.020 0.000 0.298 104 H C 2.111 177.461 175.328 0.037 0.000 1.059 104 H CA 1.088 57.031 56.048 -0.174 0.000 1.363 104 H CB -0.196 29.204 29.762 -0.603 0.000 1.410 104 H HN 0.184 nan 8.280 nan 0.000 0.528 105 A N 1.140 124.116 122.820 0.260 0.000 1.972 105 A HA -0.159 4.148 4.320 -0.021 0.000 0.219 105 A C 2.222 180.129 177.584 0.538 0.000 1.169 105 A CA 1.548 53.861 52.037 0.460 0.000 0.635 105 A CB -0.206 19.110 19.000 0.526 0.000 0.810 105 A HN 0.469 nan 8.150 nan 0.000 0.446 106 E N -0.666 119.753 120.200 0.364 0.000 2.076 106 E HA -0.156 4.181 4.350 -0.021 0.000 0.190 106 E C 2.000 178.783 176.600 0.304 0.000 0.979 106 E CA 0.780 57.387 56.400 0.346 0.000 0.807 106 E CB -0.191 29.623 29.700 0.190 0.000 0.761 106 E HN 0.792 nan 8.360 nan 0.000 0.454 107 E N 1.031 121.374 120.200 0.238 0.000 2.035 107 E HA -0.259 4.079 4.350 -0.021 0.000 0.204 107 E C 2.071 178.781 176.600 0.183 0.000 1.025 107 E CA 1.221 57.746 56.400 0.209 0.000 0.835 107 E CB -0.004 29.858 29.700 0.270 0.000 0.764 107 E HN 0.050 nan 8.360 nan 0.000 0.457 108 L N 0.042 121.359 121.223 0.157 0.000 2.051 108 L HA -0.217 4.111 4.340 -0.021 0.000 0.214 108 L C 2.376 179.239 176.870 -0.012 0.000 1.076 108 L CA 1.695 56.542 54.840 0.012 0.000 0.758 108 L CB -0.832 41.153 42.059 -0.123 0.000 0.890 108 L HN 0.218 nan 8.230 nan 0.000 0.433 109 F N -0.747 119.316 119.950 0.187 0.000 2.234 109 F HA -0.136 4.379 4.527 -0.020 0.000 0.299 109 F C 2.386 178.239 175.800 0.088 0.000 1.087 109 F CA 0.981 59.062 58.000 0.136 0.000 1.340 109 F CB -0.887 38.185 39.000 0.121 0.000 1.031 109 F HN 0.054 nan 8.300 nan 0.000 0.500 110 A N -0.109 122.857 122.820 0.243 0.000 1.969 110 A HA -0.075 4.232 4.320 -0.021 0.000 0.218 110 A C 2.167 179.814 177.584 0.104 0.000 1.169 110 A CA 1.170 53.299 52.037 0.153 0.000 0.635 110 A CB -0.912 18.165 19.000 0.127 0.000 0.810 110 A HN 0.390 nan 8.150 nan 0.000 0.445 111 L N -0.952 120.321 121.223 0.085 0.000 2.240 111 L HA -0.007 4.321 4.340 -0.021 0.000 0.211 111 L C 2.690 179.578 176.870 0.030 0.000 1.106 111 L CA 0.722 55.586 54.840 0.040 0.000 0.793 111 L CB -0.614 41.452 42.059 0.011 0.000 0.927 111 L HN 0.464 nan 8.230 nan 0.000 0.446 112 G N -0.446 108.383 108.800 0.049 0.000 2.408 112 G HA2 -0.294 3.654 3.960 -0.021 0.000 0.217 112 G HA3 -0.294 3.654 3.960 -0.021 0.000 0.217 112 G C 1.528 176.465 174.900 0.062 0.000 1.150 112 G CA 0.557 45.686 45.100 0.048 0.000 0.776 112 G HN 0.272 nan 8.290 nan 0.000 0.542 113 Q N 0.248 120.098 119.800 0.084 0.000 2.020 113 Q HA -0.041 4.286 4.340 -0.021 0.000 0.198 113 Q C 2.457 178.482 176.000 0.042 0.000 0.974 113 Q CA 1.375 57.218 55.803 0.067 0.000 0.829 113 Q CB -0.176 28.608 28.738 0.077 0.000 0.894 113 Q HN 0.325 nan 8.270 nan 0.000 0.433 114 E N 0.769 120.992 120.200 0.039 0.000 2.007 114 E HA -0.169 4.169 4.350 -0.021 0.000 0.203 114 E C 1.595 178.202 176.600 0.012 0.000 1.020 114 E CA 1.316 57.730 56.400 0.024 0.000 0.845 114 E CB -0.354 29.360 29.700 0.023 0.000 0.779 114 E HN 0.245 nan 8.360 nan 0.000 0.466 115 K N 0.200 120.604 120.400 0.005 0.000 2.616 115 K HA 0.026 4.334 4.320 -0.021 0.000 0.192 115 K C 0.740 177.337 176.600 -0.004 0.000 1.031 115 K CA 0.672 56.955 56.287 -0.006 0.000 1.004 115 K CB -0.648 31.840 32.500 -0.018 0.000 0.810 115 K HN 0.399 nan 8.250 nan 0.000 0.497 116 G N 1.840 110.644 108.800 0.007 0.000 2.395 116 G HA2 -0.259 3.689 3.960 -0.021 0.000 0.300 116 G HA3 -0.259 3.689 3.960 -0.021 0.000 0.300 116 G C 0.228 175.130 174.900 0.003 0.000 0.998 116 G CA 0.704 45.809 45.100 0.008 0.000 1.046 116 G HN 0.299 nan 8.290 nan 0.000 0.513 117 V N -3.730 116.187 119.914 0.005 0.000 3.126 117 V HA 0.878 4.986 4.120 -0.021 0.000 0.314 117 V C 0.443 176.545 176.094 0.013 0.000 1.138 117 V CA -1.249 61.050 62.300 -0.002 0.000 1.034 117 V CB 2.254 34.067 31.823 -0.018 0.000 1.075 117 V HN 0.540 nan 8.190 nan 0.000 0.442 118 V N 2.180 122.099 119.914 0.009 0.000 2.461 118 V HA 0.620 4.728 4.120 -0.021 0.000 0.275 118 V C 0.227 176.335 176.094 0.022 0.000 1.047 118 V CA 0.082 62.398 62.300 0.028 0.000 0.955 118 V CB 0.885 32.719 31.823 0.017 0.000 0.988 118 V HN 0.801 nan 8.190 nan 0.000 0.471 122 Y N 2.013 122.285 120.300 -0.048 0.000 2.556 122 Y HA 0.282 4.820 4.550 -0.020 0.000 0.352 122 Y C 0.017 175.709 175.900 -0.348 0.000 1.006 122 Y CA 0.221 58.084 58.100 -0.394 0.000 1.277 122 Y CB 0.657 38.975 38.460 -0.236 0.000 1.136 122 Y HN 0.072 nan 8.280 nan 0.000 0.523 123 Q N 6.165 125.554 119.800 -0.683 0.000 2.788 123 Q HA 0.100 4.427 4.340 -0.021 0.000 0.278 123 Q C 0.664 176.336 176.000 -0.547 0.000 1.126 123 Q CA -0.261 55.282 55.803 -0.433 0.000 1.017 123 Q CB 0.227 28.894 28.738 -0.119 0.000 1.219 123 Q HN 0.865 nan 8.270 nan 0.000 0.503 124 N N 0.325 118.402 118.700 -1.037 0.000 2.396 124 N HA -0.134 4.594 4.740 -0.021 0.000 0.180 124 N C 0.913 176.243 175.510 -0.300 0.000 1.028 124 N CA 0.432 53.044 53.050 -0.730 0.000 0.893 124 N CB 0.193 37.889 38.487 -1.319 0.000 0.967 124 N HN 0.132 nan 8.380 nan 0.000 0.440 125 R N 0.830 121.020 120.500 -0.517 0.000 2.357 125 R HA 0.111 4.439 4.340 -0.021 0.000 0.202 125 R C 1.343 177.456 176.300 -0.311 0.000 1.047 125 R CA 0.130 56.026 56.100 -0.340 0.000 1.034 125 R CB -0.207 29.773 30.300 -0.535 0.000 0.875 125 R HN 0.443 nan 8.270 nan 0.000 0.473 126 R N -0.541 119.694 120.500 -0.441 0.000 2.299 126 R HA 0.042 4.370 4.340 -0.021 0.000 0.197 126 R C 0.281 176.183 176.300 -0.663 0.000 0.971 126 R CA 0.556 56.209 56.100 -0.745 0.000 1.030 126 R CB 0.212 29.996 30.300 -0.860 0.000 0.932 126 R HN 0.093 nan 8.270 nan 0.000 0.477 127 F N 0.084 120.132 119.950 0.163 0.000 2.791 127 F HA 0.252 4.768 4.527 -0.020 0.000 0.308 127 F C -0.082 175.828 175.800 0.183 0.000 1.138 127 F CA -0.978 57.143 58.000 0.202 0.000 1.294 127 F CB 0.250 39.373 39.000 0.205 0.000 0.975 127 F HN -0.263 nan 8.300 nan 0.000 0.512 128 D N 0.182 120.753 120.400 0.286 0.000 2.304 128 D HA 0.229 4.856 4.640 -0.021 0.000 0.250 128 D C 1.458 177.867 176.300 0.182 0.000 1.107 128 D CA 0.269 54.411 54.000 0.236 0.000 0.885 128 D CB 1.818 42.771 40.800 0.256 0.000 1.192 128 D HN 0.286 nan 8.370 nan 0.000 0.436 129 G N 2.403 111.267 108.800 0.107 0.000 2.480 129 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.216 129 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.216 129 G C 1.065 176.014 174.900 0.083 0.000 1.200 129 G CA 0.984 46.131 45.100 0.078 0.000 0.782 129 G HN 0.666 nan 8.290 nan 0.000 0.554 130 D N -0.259 120.229 120.400 0.147 0.000 2.221 130 D HA -0.199 4.429 4.640 -0.021 0.000 0.204 130 D C 2.060 178.340 176.300 -0.034 0.000 0.982 130 D CA 1.206 55.311 54.000 0.175 0.000 0.857 130 D CB -0.502 40.493 40.800 0.325 0.000 0.934 130 D HN 0.483 nan 8.370 nan 0.000 0.475 131 Y N 1.428 121.665 120.300 -0.104 0.000 2.243 131 Y HA 0.063 4.600 4.550 -0.021 0.000 0.293 131 Y C 2.342 178.029 175.900 -0.355 0.000 1.124 131 Y CA 0.644 58.512 58.100 -0.386 0.000 1.159 131 Y CB -0.400 38.035 38.460 -0.042 0.000 1.008 131 Y HN -0.163 nan 8.280 nan 0.000 0.527 132 L N 0.464 121.487 121.223 -0.333 0.000 2.046 132 L HA -0.120 4.207 4.340 -0.021 0.000 0.208 132 L C 1.938 178.570 176.870 -0.396 0.000 1.077 132 L CA 0.632 55.247 54.840 -0.375 0.000 0.747 132 L CB -1.125 40.871 42.059 -0.106 0.000 0.896 132 L HN 0.320 nan 8.230 nan 0.000 0.432 136 Q N 1.333 120.856 119.800 -0.463 0.000 2.079 136 Q HA -0.051 4.276 4.340 -0.021 0.000 0.200 136 Q C 1.645 177.412 176.000 -0.389 0.000 0.974 136 Q CA 1.906 57.490 55.803 -0.366 0.000 0.840 136 Q CB 0.231 28.792 28.738 -0.295 0.000 0.898 136 Q HN 0.254 nan 8.270 nan 0.000 0.430 137 V N 0.429 120.068 119.914 -0.459 0.000 2.343 137 V HA -0.231 3.876 4.120 -0.021 0.000 0.247 137 V C 2.424 178.294 176.094 -0.373 0.000 1.051 137 V CA 1.457 63.510 62.300 -0.412 0.000 1.036 137 V CB -0.427 31.010 31.823 -0.644 0.000 0.654 137 V HN 0.213 nan 8.190 nan 0.000 0.451 138 V N -0.019 119.679 119.914 -0.360 0.000 2.427 138 V HA -0.221 3.886 4.120 -0.021 0.000 0.248 138 V C 2.361 178.281 176.094 -0.290 0.000 1.051 138 V CA 1.888 64.027 62.300 -0.267 0.000 1.048 138 V CB -0.643 31.030 31.823 -0.250 0.000 0.666 138 V HN 0.644 nan 8.190 nan 0.000 0.456 139 E N -0.186 119.814 120.200 -0.333 0.000 2.158 139 E HA -0.194 4.143 4.350 -0.021 0.000 0.191 139 E C 2.217 178.620 176.600 -0.329 0.000 0.982 139 E CA 0.860 57.078 56.400 -0.303 0.000 0.823 139 E CB -0.108 29.422 29.700 -0.284 0.000 0.766 139 E HN 0.689 nan 8.360 nan 0.000 0.468 140 Q N -0.236 119.294 119.800 -0.451 0.000 2.230 140 Q HA 0.008 4.335 4.340 -0.021 0.000 0.202 140 Q C 1.161 176.809 176.000 -0.587 0.000 0.963 140 Q CA 0.697 56.147 55.803 -0.589 0.000 0.866 140 Q CB 0.333 28.502 28.738 -0.948 0.000 0.931 140 Q HN 0.386 nan 8.270 nan 0.000 0.452 141 G N 0.149 108.651 108.800 -0.497 0.000 2.160 141 G HA2 -0.266 3.682 3.960 -0.021 0.000 0.244 141 G HA3 -0.266 3.682 3.960 -0.021 0.000 0.244 141 G C 0.240 174.979 174.900 -0.268 0.000 1.022 141 G CA 0.248 45.157 45.100 -0.319 0.000 0.741 141 G HN 0.254 nan 8.290 nan 0.000 0.508 142 F N 0.357 120.131 119.950 -0.293 0.000 2.069 142 F HA 0.016 4.530 4.527 -0.021 0.000 0.298 142 F C 2.817 178.385 175.800 -0.388 0.000 1.113 142 F CA 1.819 59.523 58.000 -0.493 0.000 1.214 142 F CB -0.699 37.778 39.000 -0.873 0.000 0.978 142 F HN 0.286 nan 8.300 nan 0.000 0.474 143 L N -0.676 120.522 121.223 -0.042 0.000 2.549 143 L HA 0.094 4.422 4.340 -0.021 0.000 0.229 143 L C 1.732 178.622 176.870 0.033 0.000 1.158 143 L CA 0.565 55.417 54.840 0.020 0.000 0.842 143 L CB -1.651 40.446 42.059 0.064 0.000 0.952 143 L HN 0.434 nan 8.230 nan 0.000 0.452 144 G N 0.688 109.487 108.800 -0.002 0.000 2.514 144 G HA2 -0.283 3.665 3.960 -0.021 0.000 0.265 144 G HA3 -0.283 3.665 3.960 -0.021 0.000 0.265 144 G C -0.150 174.756 174.900 0.010 0.000 1.150 144 G CA -0.269 44.833 45.100 0.004 0.000 0.959 144 G HN 0.344 nan 8.290 nan 0.000 0.556 145 E N 0.854 121.068 120.200 0.024 0.000 2.129 145 E HA 0.393 4.731 4.350 -0.021 0.000 0.283 145 E C 0.219 176.842 176.600 0.040 0.000 1.080 145 E CA -0.215 56.200 56.400 0.026 0.000 0.867 145 E CB 0.650 30.364 29.700 0.023 0.000 1.056 145 E HN 0.375 nan 8.360 nan 0.000 0.404 146 I N 3.943 124.536 120.570 0.038 0.000 2.452 146 I HA -0.059 4.099 4.170 -0.021 0.000 0.287 146 I C 1.218 177.332 176.117 -0.006 0.000 1.079 146 I CA 0.036 61.358 61.300 0.038 0.000 1.387 146 I CB 0.329 38.365 38.000 0.060 0.000 1.404 146 I HN 0.544 nan 8.210 nan 0.000 0.522 147 N N 4.464 123.182 118.700 0.029 0.000 2.368 147 N HA 0.074 4.802 4.740 -0.021 0.000 0.178 147 N C 0.013 175.523 175.510 0.001 0.000 1.076 147 N CA -0.030 53.031 53.050 0.018 0.000 0.889 147 N CB 0.605 39.122 38.487 0.051 0.000 1.040 147 N HN 0.657 nan 8.380 nan 0.000 0.463 148 E N -0.462 119.750 120.200 0.021 0.000 2.381 148 E HA 0.384 4.721 4.350 -0.021 0.000 0.286 148 E C -2.051 174.567 176.600 0.029 0.000 0.960 148 E CA -0.706 55.701 56.400 0.012 0.000 0.793 148 E CB 2.221 31.968 29.700 0.079 0.000 1.225 148 E HN -0.098 nan 8.360 nan 0.000 0.420 149 V N 3.118 123.027 119.914 -0.009 0.000 2.577 149 V HA 0.421 4.528 4.120 -0.021 0.000 0.303 149 V C -0.655 175.480 176.094 0.069 0.000 1.042 149 V CA -0.677 61.669 62.300 0.075 0.000 0.872 149 V CB 1.832 33.737 31.823 0.138 0.000 0.998 149 V HN 0.650 nan 8.190 nan 0.000 0.423 150 E N 2.225 122.476 120.200 0.084 0.000 2.199 150 E HA 0.642 4.979 4.350 -0.021 0.000 0.265 150 E C -1.092 175.479 176.600 -0.049 0.000 0.882 150 E CA -0.347 56.062 56.400 0.015 0.000 0.759 150 E CB 2.013 31.736 29.700 0.038 0.000 1.148 150 E HN 0.744 nan 8.360 nan 0.000 0.412 151 T N 3.473 117.915 114.554 -0.186 0.000 2.881 151 T HA 0.371 4.708 4.350 -0.021 0.000 0.290 151 T C -1.196 173.271 174.700 -0.388 0.000 1.000 151 T CA -0.522 61.294 62.100 -0.473 0.000 0.978 151 T CB 0.792 69.275 68.868 -0.642 0.000 0.997 151 T HN 0.503 nan 8.240 nan 0.000 0.443 152 H N 3.196 121.974 119.070 -0.486 0.000 2.737 152 H HA 0.639 5.183 4.556 -0.020 0.000 0.358 152 H C -0.414 174.717 175.328 -0.328 0.000 1.187 152 H CA -1.110 54.700 56.048 -0.397 0.000 1.221 152 H CB 2.038 31.565 29.762 -0.393 0.000 1.799 152 H HN 0.503 nan 8.280 nan 0.000 0.568 153 I N 2.541 122.980 120.570 -0.218 0.000 2.707 153 I HA 0.019 4.177 4.170 -0.021 0.000 0.264 153 I C -1.142 174.660 176.117 -0.526 0.000 1.469 153 I CA -0.283 60.831 61.300 -0.309 0.000 0.914 153 I CB 0.867 38.731 38.000 -0.226 0.000 1.419 153 I HN 0.388 nan 8.210 nan 0.000 0.527 154 D N 2.978 123.119 120.400 -0.431 0.000 2.387 154 D HA 0.615 5.243 4.640 -0.021 0.000 0.255 154 D C -0.991 174.959 176.300 -0.582 0.000 1.081 154 D CA 0.005 53.754 54.000 -0.419 0.000 0.994 154 D CB 2.134 42.907 40.800 -0.044 0.000 1.127 154 D HN 0.074 nan 8.370 nan 0.000 0.513 155 Y N -0.906 119.350 120.300 -0.073 0.000 2.655 155 Y HA 0.277 4.814 4.550 -0.021 0.000 0.336 155 Y C -0.949 175.006 175.900 0.092 0.000 1.154 155 Y CA -1.115 56.980 58.100 -0.007 0.000 1.055 155 Y CB 1.252 39.660 38.460 -0.087 0.000 1.295 155 Y HN 0.241 nan 8.280 nan 0.000 0.465 156 Y N 2.175 122.618 120.300 0.237 0.000 2.919 156 Y HA 0.552 5.089 4.550 -0.021 0.000 0.341 156 Y C -0.548 175.453 175.900 0.167 0.000 1.045 156 Y CA -0.928 57.273 58.100 0.168 0.000 1.218 156 Y CB 0.318 38.848 38.460 0.117 0.000 1.137 156 Y HN 0.557 nan 8.280 nan 0.000 0.577 157 R N 4.811 125.219 120.500 -0.152 0.000 2.782 157 R HA 0.243 4.571 4.340 -0.021 0.000 0.293 157 R C -2.845 173.373 176.300 -0.137 0.000 1.333 157 R CA -1.685 54.355 56.100 -0.100 0.000 1.479 157 R CB 0.448 30.785 30.300 0.062 0.000 1.306 157 R HN 0.363 nan 8.270 nan 0.000 0.654 158 P HA -0.034 nan 4.420 nan 0.000 0.266 158 P C 0.706 177.948 177.300 -0.096 0.000 1.195 158 P CA 1.009 63.996 63.100 -0.188 0.000 0.768 158 P CB 1.003 32.548 31.700 -0.258 0.000 0.838 159 G N 2.425 111.194 108.800 -0.052 0.000 2.153 159 G HA2 -0.307 3.641 3.960 -0.021 0.000 0.252 159 G HA3 -0.307 3.641 3.960 -0.021 0.000 0.252 159 G C 0.924 175.799 174.900 -0.041 0.000 0.994 159 G CA 0.565 45.642 45.100 -0.037 0.000 0.698 159 G HN 0.657 nan 8.290 nan 0.000 0.521 160 S N -1.240 114.427 115.700 -0.056 0.000 2.421 160 S HA 0.390 4.847 4.470 -0.021 0.000 0.224 160 S C 0.815 175.369 174.600 -0.077 0.000 1.035 160 S CA 0.817 58.981 58.200 -0.059 0.000 0.953 160 S CB 0.385 63.551 63.200 -0.056 0.000 0.810 160 S HN 0.399 nan 8.310 nan 0.000 0.497 161 I N 3.201 123.703 120.570 -0.114 0.000 2.307 161 I HA 0.356 4.514 4.170 -0.021 0.000 0.289 161 I C 0.901 176.982 176.117 -0.059 0.000 1.021 161 I CA 0.038 61.275 61.300 -0.106 0.000 1.224 161 I CB 1.457 39.352 38.000 -0.174 0.000 1.376 161 I HN 0.428 nan 8.210 nan 0.000 0.470 162 T N 0.369 114.899 114.554 -0.039 0.000 3.009 162 T HA 0.369 4.706 4.350 -0.021 0.000 0.267 162 T C 0.539 175.228 174.700 -0.017 0.000 0.942 162 T CA -0.285 61.801 62.100 -0.023 0.000 0.883 162 T CB 0.061 68.917 68.868 -0.020 0.000 1.192 162 T HN 0.302 nan 8.240 nan 0.000 0.524 163 E N 1.529 121.716 120.200 -0.021 0.000 2.232 163 E HA 0.528 4.865 4.350 -0.021 0.000 0.265 163 E C -0.093 176.496 176.600 -0.018 0.000 1.001 163 E CA -0.712 55.677 56.400 -0.019 0.000 0.870 163 E CB 0.988 30.676 29.700 -0.021 0.000 1.175 163 E HN 0.309 nan 8.360 nan 0.000 0.407 164 Q N 0.037 119.825 119.800 -0.020 0.000 2.500 164 Q HA 0.581 4.908 4.340 -0.021 0.000 0.215 164 Q C -0.056 175.922 176.000 -0.037 0.000 1.062 164 Q CA -0.181 55.608 55.803 -0.023 0.000 0.996 164 Q CB 0.833 29.557 28.738 -0.023 0.000 1.239 164 Q HN 0.656 nan 8.270 nan 0.000 0.578 165 G N 0.570 109.340 108.800 -0.050 0.000 2.347 165 G HA2 0.148 4.096 3.960 -0.021 0.000 0.303 165 G HA3 0.148 4.096 3.960 -0.021 0.000 0.303 165 G C -3.003 171.829 174.900 -0.114 0.000 1.481 165 G CA -0.983 44.072 45.100 -0.075 0.000 0.914 165 G HN 0.438 nan 8.290 nan 0.000 0.638 166 P HA 0.188 nan 4.420 nan 0.000 0.272 166 P C 0.947 178.032 177.300 -0.357 0.000 1.223 166 P CA -0.350 62.605 63.100 -0.241 0.000 0.784 166 P CB 1.295 32.857 31.700 -0.229 0.000 0.923 167 K N 1.427 121.484 120.400 -0.572 0.000 2.293 167 K HA -0.213 4.095 4.320 -0.021 0.000 0.204 167 K C 0.782 176.799 176.600 -0.972 0.000 1.045 167 K CA 1.754 57.482 56.287 -0.931 0.000 0.933 167 K CB -0.409 30.975 32.500 -1.860 0.000 0.736 167 K HN 0.268 nan 8.250 nan 0.000 0.463 168 E N 0.903 120.576 120.200 -0.878 0.000 2.347 168 E HA -0.062 4.275 4.350 -0.021 0.000 0.196 168 E C 0.803 177.256 176.600 -0.244 0.000 1.008 168 E CA 0.805 56.779 56.400 -0.709 0.000 0.852 168 E CB -0.034 29.407 29.700 -0.431 0.000 0.783 168 E HN 0.436 nan 8.360 nan 0.000 0.505 169 N N -0.004 118.575 118.700 -0.202 0.000 2.336 169 N HA 0.104 4.832 4.740 -0.021 0.000 0.189 169 N C 0.368 175.874 175.510 -0.007 0.000 1.113 169 N CA 0.422 53.427 53.050 -0.076 0.000 0.858 169 N CB 0.642 39.081 38.487 -0.080 0.000 0.970 169 N HN 0.149 nan 8.380 nan 0.000 0.471 170 G N -1.195 107.611 108.800 0.010 0.000 2.557 170 G HA2 0.225 4.173 3.960 -0.021 0.000 0.292 170 G HA3 0.225 4.173 3.960 -0.021 0.000 0.292 170 G C 0.644 175.691 174.900 0.245 0.000 1.237 170 G CA -0.417 44.768 45.100 0.141 0.000 0.978 170 G HN 0.093 nan 8.290 nan 0.000 0.498 171 S N -0.794 115.111 115.700 0.341 0.000 2.395 171 S HA -0.047 4.410 4.470 -0.021 0.000 0.225 171 S C 1.825 176.707 174.600 0.470 0.000 1.027 171 S CA 0.467 58.932 58.200 0.442 0.000 0.965 171 S CB -0.301 63.238 63.200 0.565 0.000 0.812 171 S HN 0.477 nan 8.310 nan 0.000 0.482 172 F N 1.656 121.747 119.950 0.235 0.000 2.102 172 F HA -0.097 4.418 4.527 -0.020 0.000 0.298 172 F C 1.921 177.694 175.800 -0.046 0.000 1.105 172 F CA 0.979 58.858 58.000 -0.202 0.000 1.239 172 F CB -0.732 38.183 39.000 -0.142 0.000 0.991 172 F HN 0.154 nan 8.300 nan 0.000 0.474 173 Y N 0.050 120.329 120.300 -0.035 0.000 2.242 173 Y HA 0.001 4.538 4.550 -0.021 0.000 0.291 173 Y C 2.691 178.508 175.900 -0.138 0.000 1.137 173 Y CA 1.570 59.578 58.100 -0.153 0.000 1.181 173 Y CB -1.019 37.399 38.460 -0.071 0.000 0.989 173 Y HN 0.091 nan 8.280 nan 0.000 0.527 174 G N -0.964 107.911 108.800 0.126 0.000 2.395 174 G HA2 -0.104 3.843 3.960 -0.021 0.000 0.214 174 G HA3 -0.104 3.843 3.960 -0.021 0.000 0.214 174 G C 1.498 176.413 174.900 0.025 0.000 1.177 174 G CA 0.966 46.111 45.100 0.075 0.000 0.794 174 G HN 0.336 nan 8.290 nan 0.000 0.532 175 L N -0.202 121.095 121.223 0.125 0.000 2.433 175 L HA 0.250 4.578 4.340 -0.021 0.000 0.200 175 L C 3.090 180.017 176.870 0.095 0.000 1.059 175 L CA 0.647 55.594 54.840 0.179 0.000 0.835 175 L CB -0.688 41.569 42.059 0.331 0.000 1.076 175 L HN 0.256 nan 8.230 nan 0.000 0.481 176 G N 1.111 109.907 108.800 -0.006 0.000 2.505 176 G HA2 -0.327 3.621 3.960 -0.021 0.000 0.220 176 G HA3 -0.327 3.621 3.960 -0.021 0.000 0.220 176 G C 1.575 176.271 174.900 -0.339 0.000 1.145 176 G CA 1.182 46.121 45.100 -0.269 0.000 0.761 176 G HN 0.328 nan 8.290 nan 0.000 0.571 177 I N -0.261 120.025 120.570 -0.472 0.000 2.113 177 I HA -0.345 3.813 4.170 -0.021 0.000 0.242 177 I C 2.553 178.529 176.117 -0.235 0.000 1.064 177 I CA 2.249 63.291 61.300 -0.430 0.000 1.320 177 I CB -0.203 37.510 38.000 -0.478 0.000 1.028 177 I HN 0.357 nan 8.210 nan 0.000 0.406 178 H N 0.256 119.226 119.070 -0.167 0.000 2.321 178 H HA -0.006 4.538 4.556 -0.021 0.000 0.300 178 H C 1.109 176.352 175.328 -0.141 0.000 1.087 178 H CA 0.435 56.387 56.048 -0.159 0.000 1.319 178 H CB -0.057 29.624 29.762 -0.136 0.000 1.379 178 H HN 0.250 nan 8.280 nan 0.000 0.501 185 A N 0.670 123.496 122.820 0.010 0.000 2.119 185 A HA -0.023 4.285 4.320 -0.021 0.000 0.217 185 A C 2.027 179.568 177.584 -0.073 0.000 1.153 185 A CA 1.531 53.549 52.037 -0.032 0.000 0.692 185 A CB -0.146 18.824 19.000 -0.051 0.000 0.799 185 A HN 0.334 nan 8.150 nan 0.000 0.458 186 L N -3.161 117.995 121.223 -0.112 0.000 2.362 186 L HA 0.407 4.735 4.340 -0.021 0.000 0.204 186 L C 1.259 177.798 176.870 -0.552 0.000 1.060 186 L CA 1.511 56.132 54.840 -0.364 0.000 0.827 186 L CB -0.139 41.612 42.059 -0.514 0.000 1.027 186 L HN 0.251 nan 8.230 nan 0.000 0.474 187 F N 0.112 119.990 119.950 -0.120 0.000 2.678 187 F HA 0.600 5.115 4.527 -0.019 0.000 0.305 187 F C 1.415 177.088 175.800 -0.211 0.000 1.090 187 F CA 0.225 58.043 58.000 -0.305 0.000 1.272 187 F CB -0.260 38.359 39.000 -0.635 0.000 1.060 187 F HN 0.173 nan 8.300 nan 0.000 0.576 188 G N 1.064 109.936 108.800 0.120 0.000 2.698 188 G HA2 -0.264 3.684 3.960 -0.021 0.000 0.225 188 G HA3 -0.264 3.684 3.960 -0.021 0.000 0.225 188 G C -0.396 174.712 174.900 0.347 0.000 1.345 188 G CA -0.812 44.396 45.100 0.180 0.000 0.871 188 G HN 0.337 nan 8.290 nan 0.000 0.540 189 R N 1.433 122.074 120.500 0.235 0.000 2.316 189 R HA 0.426 4.754 4.340 -0.021 0.000 0.314 189 R C -1.490 174.866 176.300 0.094 0.000 1.069 189 R CA -0.805 55.383 56.100 0.145 0.000 0.959 189 R CB 0.540 30.877 30.300 0.061 0.000 0.987 189 R HN 0.508 nan 8.270 nan 0.000 0.446 190 P HA 0.089 nan 4.420 nan 0.000 0.277 190 P C -0.704 176.414 177.300 -0.305 0.000 1.271 190 P CA -0.327 62.371 63.100 -0.670 0.000 0.795 190 P CB 0.923 32.096 31.700 -0.879 0.000 1.101 191 D N -0.930 119.294 120.400 -0.294 0.000 2.216 191 D HA -0.010 4.617 4.640 -0.021 0.000 0.208 191 D C 0.691 176.859 176.300 -0.220 0.000 0.960 191 D CA 1.258 55.157 54.000 -0.167 0.000 0.861 191 D CB 0.415 41.152 40.800 -0.105 0.000 0.985 191 D HN 0.558 nan 8.370 nan 0.000 0.493 192 Q N -0.512 119.124 119.800 -0.275 0.000 2.522 192 Q HA 0.616 4.943 4.340 -0.021 0.000 0.285 192 Q C -1.532 174.329 176.000 -0.233 0.000 0.982 192 Q CA -0.891 54.697 55.803 -0.358 0.000 0.805 192 Q CB 2.498 30.875 28.738 -0.601 0.000 1.457 192 Q HN -0.213 nan 8.270 nan 0.000 0.394 193 V N 0.913 120.684 119.914 -0.237 0.000 2.789 193 V HA 0.739 4.847 4.120 -0.021 0.000 0.311 193 V C -0.497 175.335 176.094 -0.437 0.000 1.073 193 V CA -0.465 61.645 62.300 -0.317 0.000 0.921 193 V CB 2.073 33.657 31.823 -0.398 0.000 1.009 193 V HN 0.981 nan 8.190 nan 0.000 0.426 194 T N 0.705 115.005 114.554 -0.423 0.000 2.856 194 T HA 0.800 5.137 4.350 -0.021 0.000 0.283 194 T C -1.225 173.201 174.700 -0.457 0.000 1.008 194 T CA -0.593 61.322 62.100 -0.310 0.000 0.997 194 T CB 1.308 70.134 68.868 -0.071 0.000 0.992 194 T HN 0.393 nan 8.240 nan 0.000 0.454 195 Y N 0.639 120.880 120.300 -0.098 0.000 2.425 195 Y HA 0.590 5.127 4.550 -0.022 0.000 0.344 195 Y C -0.395 175.424 175.900 -0.135 0.000 0.969 195 Y CA -1.156 56.827 58.100 -0.196 0.000 1.052 195 Y CB 2.078 40.347 38.460 -0.319 0.000 1.215 195 Y HN 0.761 nan 8.280 nan 0.000 0.451 196 D N 3.688 124.117 120.400 0.048 0.000 2.421 196 D HA 0.514 5.142 4.640 -0.021 0.000 0.254 196 D C -1.389 174.971 176.300 0.100 0.000 1.238 196 D CA -0.070 53.986 54.000 0.093 0.000 0.919 196 D CB 0.477 41.374 40.800 0.161 0.000 1.152 196 D HN 0.502 nan 8.370 nan 0.000 0.552 197 I N 4.428 125.021 120.570 0.039 0.000 2.498 197 I HA 0.636 4.794 4.170 -0.021 0.000 0.290 197 I C 0.158 176.355 176.117 0.133 0.000 1.032 197 I CA -0.707 60.618 61.300 0.042 0.000 1.073 197 I CB 1.624 39.482 38.000 -0.236 0.000 1.251 197 I HN 0.408 nan 8.210 nan 0.000 0.426 198 R N 3.247 123.895 120.500 0.247 0.000 2.975 198 R HA 0.352 4.680 4.340 -0.021 0.000 0.273 198 R C -1.842 174.595 176.300 0.228 0.000 0.971 198 R CA -1.017 55.203 56.100 0.199 0.000 0.836 198 R CB 0.812 31.194 30.300 0.137 0.000 1.460 198 R HN 0.431 nan 8.270 nan 0.000 0.459 199 N N 0.945 119.732 118.700 0.145 0.000 2.479 199 N HA 0.102 4.829 4.740 -0.021 0.000 0.261 199 N C -0.655 174.897 175.510 0.070 0.000 0.979 199 N CA -0.457 52.664 53.050 0.119 0.000 0.930 199 N CB 1.112 39.644 38.487 0.074 0.000 1.172 199 N HN 0.658 nan 8.380 nan 0.000 0.499 200 N N 2.557 121.294 118.700 0.062 0.000 2.449 200 N HA -0.022 4.705 4.740 -0.021 0.000 0.191 200 N C 0.360 175.871 175.510 0.001 0.000 1.161 200 N CA 0.534 53.573 53.050 -0.018 0.000 0.863 200 N CB 0.463 38.882 38.487 -0.113 0.000 0.980 200 N HN 0.628 nan 8.380 nan 0.000 0.458 201 E N -0.323 119.889 120.200 0.020 0.000 2.290 201 E HA 0.191 4.529 4.350 -0.021 0.000 0.195 201 E C -0.457 176.148 176.600 0.007 0.000 0.938 201 E CA 0.237 56.644 56.400 0.011 0.000 1.018 201 E CB 0.825 30.531 29.700 0.010 0.000 1.042 201 E HN 0.010 nan 8.360 nan 0.000 0.483 202 V N 2.244 122.163 119.914 0.010 0.000 2.293 202 V HA 0.059 4.167 4.120 -0.021 0.000 0.275 202 V C 1.041 177.144 176.094 0.014 0.000 1.021 202 V CA -0.026 62.278 62.300 0.007 0.000 0.815 202 V CB 1.119 32.944 31.823 0.002 0.000 1.025 202 V HN 0.219 nan 8.190 nan 0.000 0.448 203 S N 4.228 119.935 115.700 0.013 0.000 2.407 203 S HA -0.268 4.190 4.470 -0.021 0.000 0.244 203 S C 1.890 176.504 174.600 0.023 0.000 1.077 203 S CA 2.648 60.859 58.200 0.018 0.000 1.159 203 S CB -0.008 63.199 63.200 0.012 0.000 1.045 203 S HN 0.926 nan 8.310 nan 0.000 0.438 204 E N 1.336 121.545 120.200 0.016 0.000 2.482 204 E HA 0.230 4.567 4.350 -0.021 0.000 0.196 204 E C 0.825 177.432 176.600 0.013 0.000 1.047 204 E CA 0.596 57.004 56.400 0.014 0.000 0.869 204 E CB -0.564 29.140 29.700 0.006 0.000 0.836 204 E HN 0.584 nan 8.360 nan 0.000 0.520 205 A N 1.891 124.719 122.820 0.014 0.000 2.313 205 A HA 0.387 4.695 4.320 -0.021 0.000 0.261 205 A C 0.743 178.342 177.584 0.025 0.000 1.090 205 A CA -0.208 51.834 52.037 0.009 0.000 0.807 205 A CB 0.515 19.516 19.000 0.002 0.000 1.055 205 A HN 0.180 nan 8.150 nan 0.000 0.492 206 V N 0.361 120.284 119.914 0.015 0.000 3.032 206 V HA 0.152 4.260 4.120 -0.021 0.000 0.307 206 V C 0.456 176.600 176.094 0.084 0.000 1.097 206 V CA -0.386 61.935 62.300 0.035 0.000 1.191 206 V CB -0.178 31.649 31.823 0.006 0.000 0.964 206 V HN 0.929 nan 8.190 nan 0.000 0.494 207 D N 3.581 124.075 120.400 0.157 0.000 2.488 207 D HA -0.062 4.565 4.640 -0.021 0.000 0.238 207 D C 0.305 176.733 176.300 0.214 0.000 1.138 207 D CA 0.291 54.423 54.000 0.219 0.000 0.873 207 D CB 0.587 41.578 40.800 0.318 0.000 1.183 207 D HN 0.883 nan 8.370 nan 0.000 0.458 208 N N 1.304 120.135 118.700 0.220 0.000 2.143 208 N HA 0.017 4.745 4.740 -0.021 0.000 0.222 208 N C -0.978 174.792 175.510 0.433 0.000 1.264 208 N CA -0.477 52.689 53.050 0.193 0.000 0.897 208 N CB 0.023 38.465 38.487 -0.076 0.000 1.092 208 N HN 0.595 nan 8.380 nan 0.000 0.516 209 Y N 1.002 121.451 120.300 0.248 0.000 2.534 209 Y HA 0.637 5.174 4.550 -0.022 0.000 0.345 209 Y C -2.000 174.029 175.900 0.215 0.000 1.031 209 Y CA -1.543 56.653 58.100 0.159 0.000 1.022 209 Y CB 1.492 40.013 38.460 0.101 0.000 1.292 209 Y HN 0.012 nan 8.280 nan 0.000 0.459 210 F N 3.264 122.665 119.950 -0.915 0.000 2.669 210 F HA 0.421 4.935 4.527 -0.021 0.000 0.315 210 F C -2.374 172.999 175.800 -0.712 0.000 1.109 210 F CA -0.900 56.754 58.000 -0.577 0.000 1.028 210 F CB 1.486 40.321 39.000 -0.275 0.000 1.287 210 F HN 0.406 nan 8.300 nan 0.000 0.452 211 D N 4.275 124.589 120.400 -0.144 0.000 2.408 211 D HA 0.455 5.083 4.640 -0.021 0.000 0.261 211 D C -1.470 174.826 176.300 -0.007 0.000 1.190 211 D CA -0.086 53.853 54.000 -0.101 0.000 0.910 211 D CB 2.010 42.822 40.800 0.020 0.000 1.097 211 D HN 0.489 nan 8.370 nan 0.000 0.522 212 V N 2.954 122.885 119.914 0.028 0.000 2.459 212 V HA 0.441 4.549 4.120 -0.021 0.000 0.295 212 V C -0.140 175.880 176.094 -0.123 0.000 1.029 212 V CA -0.852 61.391 62.300 -0.094 0.000 0.874 212 V CB 2.076 33.826 31.823 -0.122 0.000 0.985 212 V HN 0.326 nan 8.190 nan 0.000 0.438 213 D N 4.393 124.663 120.400 -0.217 0.000 2.408 213 D HA 0.491 5.119 4.640 -0.021 0.000 0.243 213 D C -0.561 175.519 176.300 -0.366 0.000 1.075 213 D CA -0.184 53.641 54.000 -0.292 0.000 0.832 213 D CB 2.291 42.874 40.800 -0.360 0.000 1.162 213 D HN 0.338 nan 8.370 nan 0.000 0.515 214 L N 3.345 124.380 121.223 -0.312 0.000 2.257 214 L HA 0.288 4.616 4.340 -0.021 0.000 0.290 214 L C 0.448 177.063 176.870 -0.425 0.000 1.044 214 L CA -0.597 54.061 54.840 -0.303 0.000 0.810 214 L CB 0.730 42.705 42.059 -0.140 0.000 1.193 214 L HN 0.237 nan 8.230 nan 0.000 0.425 215 H N 3.263 122.121 119.070 -0.354 0.000 2.472 215 H HA 0.323 4.872 4.556 -0.013 0.000 0.335 215 H C -1.214 173.820 175.328 -0.491 0.000 1.136 215 H CA -0.215 55.663 56.048 -0.284 0.000 1.264 215 H CB 1.737 31.373 29.762 -0.210 0.000 1.486 215 H HN 0.396 nan 8.280 nan 0.000 0.517 216 Y N 0.548 120.869 120.300 0.034 0.000 2.488 216 Y HA 0.316 4.855 4.550 -0.018 0.000 0.330 216 Y C 0.995 176.902 175.900 0.012 0.000 1.013 216 Y CA 0.099 58.201 58.100 0.004 0.000 1.304 216 Y CB 1.305 39.743 38.460 -0.036 0.000 1.098 216 Y HN 1.107 nan 8.280 nan 0.000 0.498 217 G N 1.445 110.307 108.800 0.102 0.000 2.569 217 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.259 217 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.259 217 G C 0.914 175.847 174.900 0.055 0.000 1.263 217 G CA 0.294 45.434 45.100 0.066 0.000 0.928 217 G HN 1.001 nan 8.290 nan 0.000 0.572 218 S N -0.974 114.751 115.700 0.042 0.000 2.524 218 S HA 0.266 4.724 4.470 -0.021 0.000 0.215 218 S C 1.625 176.255 174.600 0.049 0.000 0.986 218 S CA 1.015 59.235 58.200 0.033 0.000 0.911 218 S CB 0.487 63.694 63.200 0.013 0.000 0.805 218 S HN 0.701 nan 8.310 nan 0.000 0.501 219 K N -0.024 120.408 120.400 0.054 0.000 2.166 219 K HA 0.345 4.653 4.320 -0.021 0.000 0.201 219 K C 0.107 176.731 176.600 0.039 0.000 1.052 219 K CA 0.338 56.651 56.287 0.043 0.000 0.969 219 K CB 0.069 32.589 32.500 0.033 0.000 0.761 219 K HN 0.352 nan 8.250 nan 0.000 0.459 220 L N 0.374 121.629 121.223 0.054 0.000 2.333 220 L HA 0.438 4.766 4.340 -0.021 0.000 0.263 220 L C -1.643 175.263 176.870 0.059 0.000 1.014 220 L CA -0.472 54.373 54.840 0.009 0.000 0.820 220 L CB 1.902 43.900 42.059 -0.102 0.000 1.352 220 L HN -0.165 nan 8.230 nan 0.000 0.421 221 K N 2.575 122.951 120.400 -0.040 0.000 2.557 221 K HA 0.667 4.974 4.320 -0.021 0.000 0.261 221 K C -2.285 174.230 176.600 -0.142 0.000 0.932 221 K CA -0.669 55.541 56.287 -0.128 0.000 0.829 221 K CB 2.174 34.532 32.500 -0.238 0.000 1.358 221 K HN 0.457 nan 8.250 nan 0.000 0.430 222 V N 3.883 123.725 119.914 -0.120 0.000 2.444 222 V HA 0.394 4.502 4.120 -0.021 0.000 0.294 222 V C -0.692 175.355 176.094 -0.079 0.000 1.022 222 V CA -0.755 61.503 62.300 -0.070 0.000 0.850 222 V CB 1.583 33.420 31.823 0.023 0.000 0.992 222 V HN 0.694 nan 8.190 nan 0.000 0.426 223 K N 4.730 125.087 120.400 -0.071 0.000 2.265 223 K HA 0.685 4.993 4.320 -0.021 0.000 0.267 223 K C -0.771 175.771 176.600 -0.097 0.000 0.994 223 K CA -0.490 55.739 56.287 -0.095 0.000 0.860 223 K CB 1.778 34.213 32.500 -0.108 0.000 1.099 223 K HN 0.615 nan 8.250 nan 0.000 0.448 224 V N 0.990 120.881 119.914 -0.039 0.000 2.472 224 V HA 0.638 4.746 4.120 -0.021 0.000 0.290 224 V C -0.699 175.364 176.094 -0.051 0.000 1.037 224 V CA -0.719 61.586 62.300 0.007 0.000 0.908 224 V CB 1.297 33.243 31.823 0.206 0.000 0.985 224 V HN 0.841 nan 8.190 nan 0.000 0.454 225 K N 2.050 122.164 120.400 -0.476 0.000 2.523 225 K HA 0.719 5.027 4.320 -0.021 0.000 0.257 225 K C -1.249 174.612 176.600 -1.232 0.000 0.932 225 K CA -0.394 55.292 56.287 -1.002 0.000 0.812 225 K CB 2.622 34.468 32.500 -1.090 0.000 1.326 225 K HN 0.938 nan 8.250 nan 0.000 0.433 226 T N 2.038 115.642 114.554 -1.582 0.000 2.916 226 T HA 0.423 4.761 4.350 -0.021 0.000 0.298 226 T C -1.664 172.646 174.700 -0.649 0.000 1.031 226 T CA -0.760 60.737 62.100 -1.004 0.000 0.993 226 T CB 1.200 69.519 68.868 -0.914 0.000 1.045 226 T HN 0.559 nan 8.240 nan 0.000 0.454 227 N N 0.384 118.929 118.700 -0.258 0.000 2.406 227 N HA 0.289 5.017 4.740 -0.021 0.000 0.283 227 N C -0.586 174.962 175.510 0.063 0.000 1.074 227 N CA -0.456 52.655 53.050 0.101 0.000 0.916 227 N CB 1.385 40.031 38.487 0.265 0.000 1.639 227 N HN 0.586 nan 8.380 nan 0.000 0.485 228 H N 0.149 119.341 119.070 0.202 0.000 2.539 228 H HA 0.345 4.888 4.556 -0.021 0.000 0.269 228 H C -0.034 175.350 175.328 0.093 0.000 0.980 228 H CA 0.461 56.627 56.048 0.196 0.000 1.152 228 H CB 0.691 30.550 29.762 0.161 0.000 1.407 228 H HN 0.259 nan 8.280 nan 0.000 0.564 229 S N 0.933 116.749 115.700 0.194 0.000 2.256 229 S HA 0.277 4.735 4.470 -0.021 0.000 0.210 229 S C -0.662 174.103 174.600 0.276 0.000 1.329 229 S CA -0.409 57.875 58.200 0.140 0.000 1.267 229 S CB 0.413 63.679 63.200 0.111 0.000 1.086 229 S HN -0.049 nan 8.310 nan 0.000 0.468 230 V N 2.193 122.303 119.914 0.326 0.000 2.325 230 V HA 0.445 4.552 4.120 -0.021 0.000 0.280 230 V C 0.944 177.210 176.094 0.287 0.000 1.016 230 V CA -0.467 61.999 62.300 0.276 0.000 0.818 230 V CB 0.818 32.783 31.823 0.237 0.000 1.019 230 V HN 0.596 nan 8.190 nan 0.000 0.434 231 A N 3.415 126.343 122.820 0.180 0.000 1.935 231 A HA 0.129 4.436 4.320 -0.021 0.000 0.214 231 A C 1.264 178.826 177.584 -0.037 0.000 1.178 231 A CA 0.647 52.658 52.037 -0.042 0.000 0.640 231 A CB 0.106 18.957 19.000 -0.248 0.000 0.825 231 A HN 0.608 nan 8.150 nan 0.000 0.447 232 S N 1.845 117.520 115.700 -0.041 0.000 2.423 232 S HA 0.489 4.947 4.470 -0.021 0.000 0.317 232 S C -2.659 171.900 174.600 -0.069 0.000 1.065 232 S CA -0.981 57.182 58.200 -0.062 0.000 1.111 232 S CB 0.876 64.018 63.200 -0.097 0.000 0.968 232 S HN 0.222 nan 8.310 nan 0.000 0.474 233 P HA 0.176 nan 4.420 nan 0.000 0.269 233 P C -0.735 176.613 177.300 0.081 0.000 1.209 233 P CA -0.129 63.014 63.100 0.071 0.000 0.776 233 P CB 0.299 32.068 31.700 0.114 0.000 0.876 234 Y N 1.630 121.837 120.300 -0.155 0.000 2.408 234 Y HA 0.386 4.924 4.550 -0.020 0.000 0.324 234 Y C -1.667 173.985 175.900 -0.412 0.000 1.302 234 Y CA -2.415 55.515 58.100 -0.283 0.000 1.384 234 Y CB -0.847 37.201 38.460 -0.687 0.000 1.367 234 Y HN 0.314 nan 8.280 nan 0.000 0.525 235 P HA 0.089 nan 4.420 nan 0.000 0.269 235 P C 0.323 177.364 177.300 -0.431 0.000 1.209 235 P CA -0.139 62.361 63.100 -0.999 0.000 0.776 235 P CB 0.771 31.891 31.700 -0.966 0.000 0.876 236 R N 1.769 122.111 120.500 -0.264 0.000 2.152 236 R HA 0.069 4.397 4.340 -0.021 0.000 0.232 236 R C -0.202 175.939 176.300 -0.265 0.000 1.117 236 R CA 1.516 57.528 56.100 -0.147 0.000 0.981 236 R CB -0.401 29.921 30.300 0.036 0.000 0.870 236 R HN 0.440 nan 8.270 nan 0.000 0.451 237 F N -1.219 118.665 119.950 -0.110 0.000 2.596 237 F HA 0.467 4.981 4.527 -0.021 0.000 0.311 237 F C -0.834 174.893 175.800 -0.121 0.000 1.116 237 F CA -0.923 57.060 58.000 -0.029 0.000 0.957 237 F CB 1.793 40.853 39.000 0.102 0.000 1.250 237 F HN -0.300 nan 8.300 nan 0.000 0.444 238 I N 4.046 124.690 120.570 0.124 0.000 2.499 238 I HA 0.632 4.790 4.170 -0.021 0.000 0.288 238 I C -1.358 174.773 176.117 0.023 0.000 1.048 238 I CA -0.967 60.323 61.300 -0.017 0.000 1.062 238 I CB 2.085 40.066 38.000 -0.031 0.000 1.238 238 I HN 0.180 nan 8.210 nan 0.000 0.426 239 V N 5.170 125.030 119.914 -0.090 0.000 2.686 239 V HA 0.524 4.632 4.120 -0.021 0.000 0.306 239 V C -0.888 175.062 176.094 -0.242 0.000 1.065 239 V CA -0.661 61.626 62.300 -0.022 0.000 0.894 239 V CB 2.168 34.097 31.823 0.177 0.000 1.004 239 V HN 0.601 nan 8.190 nan 0.000 0.424 240 H N 2.245 121.393 119.070 0.131 0.000 2.667 240 H HA 0.773 5.316 4.556 -0.021 0.000 0.353 240 H C 0.124 175.508 175.328 0.092 0.000 1.072 240 H CA -0.070 56.049 56.048 0.118 0.000 1.214 240 H CB 2.472 32.292 29.762 0.098 0.000 1.600 240 H HN 0.919 nan 8.280 nan 0.000 0.527 241 G N 0.006 108.944 108.800 0.229 0.000 2.949 241 G HA2 0.293 4.241 3.960 -0.021 0.000 0.285 241 G HA3 0.293 4.241 3.960 -0.021 0.000 0.285 241 G C 0.738 175.720 174.900 0.135 0.000 1.395 241 G CA -0.103 45.083 45.100 0.143 0.000 0.901 241 G HN 0.477 nan 8.290 nan 0.000 0.519 242 S N -0.300 115.455 115.700 0.092 0.000 2.382 242 S HA -0.122 4.335 4.470 -0.021 0.000 0.228 242 S C 1.551 176.200 174.600 0.082 0.000 1.027 242 S CA 1.566 59.813 58.200 0.079 0.000 0.991 242 S CB -0.187 63.043 63.200 0.050 0.000 0.823 242 S HN 0.424 nan 8.310 nan 0.000 0.469 243 N N 1.776 120.524 118.700 0.078 0.000 2.405 243 N HA 0.358 5.085 4.740 -0.021 0.000 0.175 243 N C 0.856 176.439 175.510 0.121 0.000 1.051 243 N CA 0.907 53.995 53.050 0.064 0.000 0.899 243 N CB 0.503 39.035 38.487 0.075 0.000 1.000 243 N HN 0.648 nan 8.380 nan 0.000 0.451 244 G N -1.264 107.659 108.800 0.206 0.000 2.341 244 G HA2 0.435 4.382 3.960 -0.021 0.000 0.299 244 G HA3 0.435 4.382 3.960 -0.021 0.000 0.299 244 G C -1.584 173.518 174.900 0.336 0.000 1.274 244 G CA -0.426 44.871 45.100 0.329 0.000 0.853 244 G HN 0.019 nan 8.290 nan 0.000 0.493 245 S N -1.247 114.676 115.700 0.372 0.000 2.671 245 S HA 0.843 5.300 4.470 -0.021 0.000 0.299 245 S C -1.765 173.002 174.600 0.280 0.000 1.116 245 S CA -0.441 57.933 58.200 0.289 0.000 0.912 245 S CB 2.009 65.412 63.200 0.338 0.000 1.130 245 S HN 1.010 nan 8.310 nan 0.000 0.501 246 F N 2.200 122.149 119.950 -0.002 0.000 2.585 246 F HA 0.613 5.127 4.527 -0.021 0.000 0.319 246 F C -2.037 173.757 175.800 -0.009 0.000 1.165 246 F CA -0.915 57.097 58.000 0.020 0.000 0.949 246 F CB 0.717 39.722 39.000 0.008 0.000 1.218 246 F HN 0.295 nan 8.300 nan 0.000 0.453 247 I N 6.263 126.482 120.570 -0.585 0.000 2.465 247 I HA 0.462 4.620 4.170 -0.021 0.000 0.291 247 I C -0.749 174.983 176.117 -0.642 0.000 1.014 247 I CA -0.925 60.098 61.300 -0.462 0.000 1.093 247 I CB 1.650 39.566 38.000 -0.139 0.000 1.267 247 I HN 0.459 nan 8.210 nan 0.000 0.431 248 K N 6.582 126.684 120.400 -0.497 0.000 2.604 248 K HA 0.392 4.699 4.320 -0.021 0.000 0.247 248 K C -1.532 175.009 176.600 -0.097 0.000 0.956 248 K CA -0.514 55.622 56.287 -0.252 0.000 0.896 248 K CB 1.199 33.604 32.500 -0.159 0.000 1.131 248 K HN 0.388 nan 8.250 nan 0.000 0.440 249 Y N 0.360 120.688 120.300 0.047 0.000 2.354 249 Y HA 0.511 5.049 4.550 -0.020 0.000 0.322 249 Y C 1.106 177.012 175.900 0.010 0.000 1.253 249 Y CA 0.403 58.538 58.100 0.059 0.000 1.272 249 Y CB 1.737 40.270 38.460 0.123 0.000 1.255 249 Y HN 0.800 nan 8.280 nan 0.000 0.500 250 G N 1.797 110.568 108.800 -0.048 0.000 3.172 250 G HA2 -0.064 3.884 3.960 -0.021 0.000 0.686 250 G HA3 -0.064 3.884 3.960 -0.021 0.000 0.686 250 G C -0.968 173.839 174.900 -0.156 0.000 1.009 250 G CA -0.616 44.198 45.100 -0.475 0.000 0.787 250 G HN 0.749 nan 8.290 nan 0.000 0.559 251 E N 1.472 121.585 120.200 -0.145 0.000 2.232 251 E HA 0.619 4.957 4.350 -0.021 0.000 0.265 251 E C -0.076 176.530 176.600 0.011 0.000 1.001 251 E CA -1.011 55.383 56.400 -0.009 0.000 0.870 251 E CB 1.553 31.256 29.700 0.005 0.000 1.175 251 E HN 0.426 nan 8.360 nan 0.000 0.407 252 D N 0.748 121.188 120.400 0.068 0.000 2.458 252 D HA -0.085 4.543 4.640 -0.021 0.000 0.243 252 D C 0.080 176.399 176.300 0.031 0.000 1.146 252 D CA 0.173 54.201 54.000 0.048 0.000 0.877 252 D CB 0.911 41.755 40.800 0.074 0.000 1.176 252 D HN 0.385 nan 8.370 nan 0.000 0.461 253 Q N 2.633 122.422 119.800 -0.019 0.000 2.320 253 Q HA -0.014 4.314 4.340 -0.021 0.000 0.201 253 Q C 1.505 177.472 176.000 -0.055 0.000 0.910 253 Q CA 0.205 56.001 55.803 -0.011 0.000 0.946 253 Q CB 0.383 29.115 28.738 -0.009 0.000 1.062 253 Q HN 0.652 nan 8.270 nan 0.000 0.503 254 Q N 0.581 120.292 119.800 -0.149 0.000 2.096 254 Q HA -0.220 4.107 4.340 -0.021 0.000 0.204 254 Q C 1.767 177.892 176.000 0.209 0.000 0.982 254 Q CA 1.492 57.173 55.803 -0.202 0.000 0.850 254 Q CB 0.022 28.588 28.738 -0.288 0.000 0.901 254 Q HN 0.441 nan 8.270 nan 0.000 0.422 255 E N 0.507 120.877 120.200 0.284 0.000 2.072 255 E HA -0.152 4.185 4.350 -0.021 0.000 0.191 255 E C 1.568 178.319 176.600 0.251 0.000 0.985 255 E CA 0.759 57.380 56.400 0.369 0.000 0.801 255 E CB 0.185 30.126 29.700 0.402 0.000 0.750 255 E HN 0.300 nan 8.360 nan 0.000 0.452 256 N N 0.854 119.664 118.700 0.184 0.000 2.459 256 N HA -0.095 4.633 4.740 -0.021 0.000 0.181 256 N C 0.820 176.414 175.510 0.139 0.000 1.046 256 N CA 0.836 53.974 53.050 0.147 0.000 0.904 256 N CB 0.069 38.625 38.487 0.116 0.000 0.964 256 N HN 0.257 nan 8.380 nan 0.000 0.444 257 D N 0.429 120.927 120.400 0.164 0.000 2.201 257 D HA 0.078 4.706 4.640 -0.021 0.000 0.209 257 D C 2.115 178.547 176.300 0.219 0.000 0.961 257 D CA 0.151 54.268 54.000 0.195 0.000 0.861 257 D CB 0.026 40.969 40.800 0.237 0.000 0.997 257 D HN 0.167 nan 8.370 nan 0.000 0.486 258 L N 0.769 122.155 121.223 0.272 0.000 2.191 258 L HA -0.107 4.221 4.340 -0.021 0.000 0.212 258 L C 2.064 178.978 176.870 0.073 0.000 1.103 258 L CA 1.038 55.972 54.840 0.157 0.000 0.769 258 L CB -0.172 41.986 42.059 0.165 0.000 0.908 258 L HN -0.103 nan 8.230 nan 0.000 0.438 259 K N -0.146 120.315 120.400 0.101 0.000 2.525 259 K HA 0.070 4.378 4.320 -0.021 0.000 0.192 259 K C 1.220 177.857 176.600 0.061 0.000 1.029 259 K CA 0.630 56.961 56.287 0.074 0.000 1.029 259 K CB 0.152 32.712 32.500 0.101 0.000 0.814 259 K HN 0.228 nan 8.250 nan 0.000 0.503 260 A N 0.080 122.941 122.820 0.068 0.000 2.594 260 A HA 0.382 4.690 4.320 -0.021 0.000 0.287 260 A C 0.996 178.601 177.584 0.036 0.000 1.227 260 A CA 0.240 52.310 52.037 0.054 0.000 0.952 260 A CB 0.120 19.160 19.000 0.067 0.000 1.161 260 A HN 0.275 nan 8.150 nan 0.000 0.524 261 G N -0.258 108.553 108.800 0.018 0.000 2.162 261 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.260 261 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.260 261 G C 0.298 175.184 174.900 -0.023 0.000 0.976 261 G CA 0.691 45.785 45.100 -0.011 0.000 0.655 261 G HN 0.516 nan 8.290 nan 0.000 0.533 265 D N 0.970 121.180 120.400 -0.317 0.000 2.355 265 D HA 0.250 4.878 4.640 -0.021 0.000 0.218 265 D C 0.861 177.116 176.300 -0.076 0.000 1.004 265 D CA 0.443 54.366 54.000 -0.129 0.000 0.880 265 D CB -0.501 40.234 40.800 -0.108 0.000 0.911 265 D HN 0.387 nan 8.370 nan 0.000 0.528 266 A N 2.035 124.787 122.820 -0.113 0.000 2.483 266 A HA 0.369 4.677 4.320 -0.021 0.000 0.238 266 A C -1.985 175.643 177.584 0.073 0.000 1.070 266 A CA -0.941 51.084 52.037 -0.019 0.000 0.770 266 A CB -0.238 18.752 19.000 -0.018 0.000 1.008 266 A HN 0.113 nan 8.150 nan 0.000 0.497 267 P HA 0.274 nan 4.420 nan 0.000 0.271 267 P C 0.790 178.157 177.300 0.112 0.000 1.220 267 P CA 1.164 64.314 63.100 0.083 0.000 0.768 267 P CB 1.023 32.755 31.700 0.054 0.000 0.848 268 G N 2.886 111.758 108.800 0.120 0.000 2.225 268 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.254 268 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.254 268 G C -0.033 174.945 174.900 0.130 0.000 0.988 268 G CA -0.228 44.939 45.100 0.110 0.000 0.625 268 G HN 0.553 nan 8.290 nan 0.000 0.527 269 F N 2.184 122.157 119.950 0.037 0.000 2.571 269 F HA 0.392 4.906 4.527 -0.021 0.000 0.390 269 F C 1.497 177.328 175.800 0.052 0.000 1.043 269 F CA 1.565 59.587 58.000 0.038 0.000 1.164 269 F CB 0.242 39.253 39.000 0.019 0.000 1.049 269 F HN 1.191 nan 8.300 nan 0.000 0.552 270 G N 3.719 112.178 108.800 -0.567 0.000 2.159 270 G HA2 -0.231 3.717 3.960 -0.021 0.000 0.227 270 G HA3 -0.231 3.717 3.960 -0.021 0.000 0.227 270 G C -0.157 174.667 174.900 -0.126 0.000 0.986 270 G CA -0.086 44.772 45.100 -0.404 0.000 0.651 270 G HN 0.619 nan 8.290 nan 0.000 0.523 271 E N 0.944 121.115 120.200 -0.049 0.000 2.174 271 E HA 0.442 4.780 4.350 -0.021 0.000 0.282 271 E C -0.445 176.204 176.600 0.082 0.000 0.992 271 E CA -0.771 55.657 56.400 0.046 0.000 0.803 271 E CB 1.394 31.139 29.700 0.075 0.000 1.090 271 E HN 0.236 nan 8.360 nan 0.000 0.396 272 D N 1.292 121.786 120.400 0.156 0.000 2.360 272 D HA 0.058 4.685 4.640 -0.021 0.000 0.242 272 D C -0.593 175.833 176.300 0.210 0.000 1.184 272 D CA -0.096 54.032 54.000 0.213 0.000 0.930 272 D CB 0.930 41.909 40.800 0.298 0.000 1.161 272 D HN 0.133 nan 8.370 nan 0.000 0.447 273 S N 2.269 118.085 115.700 0.194 0.000 2.545 273 S HA 0.310 4.768 4.470 -0.021 0.000 0.275 273 S C -2.081 172.336 174.600 -0.305 0.000 1.299 273 S CA -1.031 57.176 58.200 0.012 0.000 1.048 273 S CB 1.241 64.488 63.200 0.078 0.000 0.938 273 S HN 0.432 nan 8.310 nan 0.000 0.496 277 Y N 1.665 122.068 120.300 0.172 0.000 2.712 277 Y HA 0.345 4.883 4.550 -0.021 0.000 0.333 277 Y C 1.511 177.499 175.900 0.148 0.000 1.225 277 Y CA 0.510 58.703 58.100 0.154 0.000 1.499 277 Y CB 0.121 38.647 38.460 0.111 0.000 1.288 277 Y HN 0.208 nan 8.280 nan 0.000 0.575 278 G N 1.950 110.943 108.800 0.323 0.000 2.699 278 G HA2 0.255 4.202 3.960 -0.021 0.000 0.246 278 G HA3 0.255 4.202 3.960 -0.021 0.000 0.246 278 G C -0.815 174.179 174.900 0.156 0.000 1.219 278 G CA -0.458 44.708 45.100 0.111 0.000 0.866 278 G HN 0.659 nan 8.290 nan 0.000 0.572 279 E N -1.207 118.967 120.200 -0.043 0.000 2.278 279 E HA 0.435 4.773 4.350 -0.021 0.000 0.272 279 E C -0.643 176.072 176.600 0.192 0.000 0.890 279 E CA -0.816 55.654 56.400 0.116 0.000 0.770 279 E CB 1.960 31.710 29.700 0.083 0.000 1.212 279 E HN 0.478 nan 8.360 nan 0.000 0.415 280 V N 1.156 121.248 119.914 0.297 0.000 2.483 280 V HA 0.743 4.850 4.120 -0.021 0.000 0.295 280 V C -0.384 175.899 176.094 0.316 0.000 1.035 280 V CA -0.456 62.051 62.300 0.344 0.000 0.896 280 V CB 1.668 33.664 31.823 0.288 0.000 0.986 280 V HN 0.664 nan 8.190 nan 0.000 0.447 281 T N 5.517 120.300 114.554 0.382 0.000 3.008 281 T HA 0.654 4.992 4.350 -0.021 0.000 0.328 281 T C -0.950 174.098 174.700 0.580 0.000 1.020 281 T CA -0.312 62.035 62.100 0.412 0.000 1.043 281 T CB 0.297 69.367 68.868 0.337 0.000 1.010 281 T HN 0.992 nan 8.240 nan 0.000 0.466 282 Y N 0.347 120.776 120.300 0.214 0.000 2.644 282 Y HA 0.817 5.355 4.550 -0.021 0.000 0.338 282 Y C -0.752 174.784 175.900 -0.606 0.000 1.119 282 Y CA -1.961 56.063 58.100 -0.126 0.000 1.060 282 Y CB 1.340 39.757 38.460 -0.072 0.000 1.294 282 Y HN 0.466 nan 8.280 nan 0.000 0.472 283 R N 1.159 121.072 120.500 -0.977 0.000 2.310 283 R HA 0.444 4.771 4.340 -0.021 0.000 0.324 283 R C -0.805 175.234 176.300 -0.436 0.000 0.955 283 R CA -0.666 54.775 56.100 -1.099 0.000 0.830 283 R CB 0.542 29.943 30.300 -1.497 0.000 1.154 283 R HN 0.826 nan 8.270 nan 0.000 0.458 284 N N 2.188 120.687 118.700 -0.334 0.000 2.229 284 N HA 0.042 4.770 4.740 -0.021 0.000 0.242 284 N C 1.159 176.620 175.510 -0.082 0.000 1.327 284 N CA 0.260 53.257 53.050 -0.089 0.000 0.896 284 N CB -0.152 38.298 38.487 -0.063 0.000 1.129 284 N HN 0.603 nan 8.380 nan 0.000 0.490 285 G N -1.007 107.780 108.800 -0.022 0.000 2.450 285 G HA2 -0.286 3.662 3.960 -0.021 0.000 0.220 285 G HA3 -0.286 3.662 3.960 -0.021 0.000 0.220 285 G C 0.938 175.816 174.900 -0.037 0.000 1.130 285 G CA 0.473 45.559 45.100 -0.022 0.000 0.760 285 G HN 0.695 nan 8.290 nan 0.000 0.557 286 N N 1.011 119.684 118.700 -0.045 0.000 2.515 286 N HA 0.027 4.754 4.740 -0.021 0.000 0.191 286 N C 1.842 177.316 175.510 -0.059 0.000 1.182 286 N CA 0.941 53.967 53.050 -0.041 0.000 0.879 286 N CB 0.122 38.589 38.487 -0.034 0.000 0.984 286 N HN 0.438 nan 8.380 nan 0.000 0.453 287 G N 0.806 109.545 108.800 -0.101 0.000 2.189 287 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.267 287 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.267 287 G C -0.166 174.623 174.900 -0.183 0.000 0.975 287 G CA 0.146 45.166 45.100 -0.134 0.000 0.644 287 G HN 0.304 nan 8.290 nan 0.000 0.537 288 D N -0.477 119.825 120.400 -0.162 0.000 2.372 288 D HA 0.335 4.962 4.640 -0.021 0.000 0.243 288 D C 0.236 176.369 176.300 -0.279 0.000 1.121 288 D CA 0.183 54.109 54.000 -0.122 0.000 0.898 288 D CB 0.498 41.247 40.800 -0.085 0.000 1.202 288 D HN 0.296 nan 8.370 nan 0.000 0.428 289 W N 1.243 122.474 121.300 -0.116 0.000 2.417 289 W HA 0.438 5.085 4.660 -0.021 0.000 0.317 289 W C 0.072 176.451 176.519 -0.233 0.000 1.121 289 W CA -0.436 56.812 57.345 -0.162 0.000 1.208 289 W CB 0.727 30.131 29.460 -0.093 0.000 1.253 289 W HN 0.061 nan 8.180 nan 0.000 0.533 290 I N 3.750 124.199 120.570 -0.202 0.000 2.466 290 I HA 0.355 4.512 4.170 -0.021 0.000 0.289 290 I C -0.660 175.374 176.117 -0.138 0.000 1.026 290 I CA -1.228 59.893 61.300 -0.299 0.000 1.078 290 I CB 1.700 39.286 38.000 -0.690 0.000 1.249 290 I HN 0.227 nan 8.210 nan 0.000 0.429 291 K N 7.074 127.463 120.400 -0.019 0.000 2.579 291 K HA 0.511 4.819 4.320 -0.021 0.000 0.250 291 K C -1.202 175.427 176.600 0.049 0.000 0.952 291 K CA -0.820 55.501 56.287 0.056 0.000 0.857 291 K CB 1.960 34.503 32.500 0.072 0.000 1.123 291 K HN 0.548 nan 8.250 nan 0.000 0.433 292 K N 1.155 121.600 120.400 0.074 0.000 2.495 292 K HA 0.397 4.704 4.320 -0.021 0.000 0.268 292 K C -0.865 175.802 176.600 0.112 0.000 1.008 292 K CA -1.155 55.175 56.287 0.072 0.000 0.882 292 K CB 1.614 34.138 32.500 0.040 0.000 1.443 292 K HN 0.244 nan 8.250 nan 0.000 0.447 293 Q N 0.469 120.342 119.800 0.122 0.000 2.221 293 Q HA 0.419 4.746 4.340 -0.021 0.000 0.242 293 Q C -0.529 175.547 176.000 0.126 0.000 0.940 293 Q CA -0.915 54.990 55.803 0.170 0.000 0.896 293 Q CB 1.258 30.142 28.738 0.245 0.000 1.226 293 Q HN 0.385 nan 8.270 nan 0.000 0.463 294 I N 2.088 122.744 120.570 0.144 0.000 2.354 294 I HA 0.180 4.338 4.170 -0.021 0.000 0.286 294 I C -0.091 175.902 176.117 -0.207 0.000 1.007 294 I CA -0.535 60.789 61.300 0.041 0.000 1.167 294 I CB 1.286 39.381 38.000 0.158 0.000 1.320 294 I HN 0.564 nan 8.210 nan 0.000 0.458 295 K N 5.525 125.683 120.400 -0.403 0.000 2.395 295 K HA 0.073 4.380 4.320 -0.021 0.000 0.283 295 K C -0.092 176.200 176.600 -0.512 0.000 1.068 295 K CA 0.043 55.818 56.287 -0.853 0.000 1.039 295 K CB 0.296 32.525 32.500 -0.451 0.000 0.924 295 K HN 0.566 nan 8.250 nan 0.000 0.468 296 T N 7.316 121.564 114.554 -0.508 0.000 2.871 296 T HA 0.043 4.380 4.350 -0.021 0.000 0.296 296 T C -2.223 172.436 174.700 -0.069 0.000 0.998 296 T CA -0.822 61.215 62.100 -0.104 0.000 1.162 296 T CB 0.407 69.343 68.868 0.114 0.000 0.947 296 T HN 0.491 nan 8.240 nan 0.000 0.536 297 P HA 0.142 nan 4.420 nan 0.000 0.269 297 P C -0.470 176.838 177.300 0.013 0.000 1.215 297 P CA -0.523 62.560 63.100 -0.029 0.000 0.780 297 P CB 0.403 32.077 31.700 -0.043 0.000 0.898 298 V N 2.777 122.707 119.914 0.027 0.000 2.485 298 V HA 0.198 4.305 4.120 -0.021 0.000 0.287 298 V C 1.286 177.406 176.094 0.042 0.000 1.022 298 V CA 0.195 62.517 62.300 0.038 0.000 1.067 298 V CB -0.181 31.674 31.823 0.053 0.000 0.967 298 V HN 0.733 nan 8.190 nan 0.000 0.479 299 G N 3.426 112.226 108.800 -0.000 0.000 2.358 299 G HA2 0.448 4.396 3.960 -0.021 0.000 0.273 299 G HA3 0.448 4.396 3.960 -0.021 0.000 0.273 299 G C -0.597 174.273 174.900 -0.050 0.000 1.215 299 G CA -0.078 45.008 45.100 -0.023 0.000 0.910 299 G HN 0.822 nan 8.290 nan 0.000 0.467 300 D N 1.462 121.888 120.400 0.043 0.000 2.479 300 D HA 0.257 4.884 4.640 -0.021 0.000 0.246 300 D C 0.268 176.599 176.300 0.053 0.000 1.336 300 D CA -0.681 53.380 54.000 0.102 0.000 0.967 300 D CB 0.714 41.623 40.800 0.182 0.000 1.275 300 D HN 0.239 nan 8.370 nan 0.000 0.577 301 Y N 2.183 122.436 120.300 -0.079 0.000 2.352 301 Y HA 0.103 4.640 4.550 -0.021 0.000 0.292 301 Y C 2.406 178.086 175.900 -0.367 0.000 1.136 301 Y CA 1.192 59.114 58.100 -0.297 0.000 1.227 301 Y CB -0.558 37.628 38.460 -0.456 0.000 0.991 301 Y HN 0.578 nan 8.280 nan 0.000 0.545 302 G N 0.075 108.742 108.800 -0.222 0.000 2.450 302 G HA2 -0.263 3.685 3.960 -0.021 0.000 0.220 302 G HA3 -0.263 3.685 3.960 -0.021 0.000 0.220 302 G C 1.754 176.702 174.900 0.081 0.000 1.130 302 G CA 0.509 45.697 45.100 0.148 0.000 0.760 302 G HN 0.325 nan 8.290 nan 0.000 0.557 303 R N -1.020 119.380 120.500 -0.167 0.000 2.316 303 R HA -0.150 4.178 4.340 -0.021 0.000 0.232 303 R C 2.030 177.960 176.300 -0.618 0.000 1.137 303 R CA 1.041 56.922 56.100 -0.366 0.000 1.012 303 R CB -0.396 29.620 30.300 -0.475 0.000 0.859 303 R HN 0.608 nan 8.270 nan 0.000 0.474 304 Y N -0.619 119.252 120.300 -0.715 0.000 2.373 304 Y HA -0.169 4.368 4.550 -0.021 0.000 0.293 304 Y C 1.118 176.894 175.900 -0.206 0.000 1.129 304 Y CA 1.221 59.038 58.100 -0.472 0.000 1.226 304 Y CB 0.121 38.430 38.460 -0.252 0.000 1.000 304 Y HN -0.028 nan 8.280 nan 0.000 0.549 305 Y N -0.470 119.857 120.300 0.044 0.000 2.500 305 Y HA -0.006 4.532 4.550 -0.020 0.000 0.270 305 Y C 1.764 177.681 175.900 0.029 0.000 1.134 305 Y CA 0.511 58.657 58.100 0.077 0.000 1.293 305 Y CB 0.013 38.585 38.460 0.186 0.000 1.063 305 Y HN 0.114 nan 8.280 nan 0.000 0.534 306 D N -0.212 120.249 120.400 0.101 0.000 2.137 306 D HA -0.074 4.553 4.640 -0.021 0.000 0.202 306 D C 2.257 178.604 176.300 0.078 0.000 0.970 306 D CA 1.212 55.264 54.000 0.086 0.000 0.837 306 D CB -0.256 40.558 40.800 0.023 0.000 0.981 306 D HN 0.272 nan 8.370 nan 0.000 0.475 307 A N 0.620 123.412 122.820 -0.047 0.000 1.902 307 A HA -0.121 4.187 4.320 -0.021 0.000 0.217 307 A C 2.430 179.969 177.584 -0.075 0.000 1.181 307 A CA 1.125 53.123 52.037 -0.065 0.000 0.623 307 A CB -0.669 18.253 19.000 -0.129 0.000 0.818 307 A HN 0.144 nan 8.150 nan 0.000 0.443 308 V N -1.535 118.304 119.914 -0.124 0.000 2.515 308 V HA -0.249 3.859 4.120 -0.021 0.000 0.250 308 V C 2.309 178.425 176.094 0.037 0.000 1.058 308 V CA 1.927 64.180 62.300 -0.078 0.000 1.064 308 V CB -1.040 30.740 31.823 -0.072 0.000 0.675 308 V HN 0.705 nan 8.190 nan 0.000 0.461 309 Y N 1.251 121.547 120.300 -0.007 0.000 2.263 309 Y HA -0.127 4.410 4.550 -0.021 0.000 0.292 309 Y C 2.579 178.480 175.900 0.001 0.000 1.130 309 Y CA 1.576 59.685 58.100 0.015 0.000 1.179 309 Y CB 0.064 38.545 38.460 0.035 0.000 0.998 309 Y HN 0.245 nan 8.280 nan 0.000 0.532 310 E N -0.845 119.364 120.200 0.015 0.000 2.152 310 E HA -0.117 4.221 4.350 -0.021 0.000 0.192 310 E C 2.114 178.656 176.600 -0.097 0.000 0.983 310 E CA 1.540 57.910 56.400 -0.050 0.000 0.818 310 E CB -0.485 29.232 29.700 0.029 0.000 0.758 310 E HN 0.455 nan 8.360 nan 0.000 0.467 311 T N 1.870 116.379 114.554 -0.074 0.000 2.770 311 T HA -0.014 4.324 4.350 -0.021 0.000 0.263 311 T C 2.089 176.734 174.700 -0.091 0.000 1.039 311 T CA 0.683 62.742 62.100 -0.068 0.000 1.142 311 T CB -0.096 68.740 68.868 -0.054 0.000 0.868 311 T HN 0.080 nan 8.240 nan 0.000 0.435 312 L N -0.291 120.861 121.223 -0.118 0.000 2.240 312 L HA 0.105 4.432 4.340 -0.021 0.000 0.211 312 L C 2.400 179.153 176.870 -0.194 0.000 1.106 312 L CA 0.924 55.689 54.840 -0.126 0.000 0.793 312 L CB -0.165 41.838 42.059 -0.094 0.000 0.927 312 L HN 0.079 nan 8.230 nan 0.000 0.446 313 K N -0.169 120.035 120.400 -0.327 0.000 2.350 313 K HA 0.116 4.424 4.320 -0.021 0.000 0.196 313 K C 0.946 177.412 176.600 -0.224 0.000 1.084 313 K CA 0.710 56.777 56.287 -0.368 0.000 0.967 313 K CB 0.329 32.351 32.500 -0.796 0.000 0.950 313 K HN 0.206 nan 8.250 nan 0.000 0.512 314 N N -0.718 117.872 118.700 -0.184 0.000 2.238 314 N HA 0.131 4.858 4.740 -0.021 0.000 0.235 314 N C 0.108 175.577 175.510 -0.069 0.000 1.209 314 N CA 0.311 53.301 53.050 -0.100 0.000 0.879 314 N CB 1.322 39.767 38.487 -0.071 0.000 1.136 314 N HN 0.182 nan 8.380 nan 0.000 0.517 315 G N 1.369 110.124 108.800 -0.075 0.000 2.219 315 G HA2 -0.397 3.550 3.960 -0.021 0.000 0.271 315 G HA3 -0.397 3.550 3.960 -0.021 0.000 0.271 315 G C 0.466 175.344 174.900 -0.038 0.000 0.991 315 G CA 0.586 45.656 45.100 -0.050 0.000 0.685 315 G HN 0.565 nan 8.290 nan 0.000 0.531 316 A N 0.473 123.269 122.820 -0.039 0.000 2.555 316 A HA 0.505 4.812 4.320 -0.021 0.000 0.233 316 A C -0.986 176.585 177.584 -0.023 0.000 1.060 316 A CA -0.135 51.886 52.037 -0.025 0.000 0.759 316 A CB 0.031 19.020 19.000 -0.018 0.000 0.995 316 A HN 0.259 nan 8.150 nan 0.000 0.506 317 P HA 0.013 nan 4.420 nan 0.000 0.261 317 P C -0.399 176.891 177.300 -0.015 0.000 1.173 317 P CA 0.476 63.567 63.100 -0.015 0.000 0.760 317 P CB 0.283 31.973 31.700 -0.016 0.000 0.783 318 Q N 3.067 122.861 119.800 -0.011 0.000 2.337 318 Q HA 0.060 4.388 4.340 -0.021 0.000 0.270 318 Q C 0.760 176.753 176.000 -0.011 0.000 1.002 318 Q CA -0.578 55.217 55.803 -0.014 0.000 0.888 318 Q CB 0.436 29.179 28.738 0.009 0.000 1.222 318 Q HN 0.248 nan 8.270 nan 0.000 0.400 319 L N 3.969 125.176 121.223 -0.026 0.000 1.963 319 L HA -0.158 4.170 4.340 -0.021 0.000 0.220 319 L C 0.402 177.285 176.870 0.021 0.000 1.076 319 L CA 1.810 56.652 54.840 0.003 0.000 0.772 319 L CB -0.124 41.931 42.059 -0.007 0.000 0.892 319 L HN 0.660 nan 8.230 nan 0.000 0.435 320 V N 1.067 121.006 119.914 0.042 0.000 2.408 320 V HA 0.239 4.347 4.120 -0.021 0.000 0.267 320 V C 0.402 176.508 176.094 0.019 0.000 1.047 320 V CA 0.014 62.340 62.300 0.043 0.000 0.937 320 V CB 0.002 31.877 31.823 0.087 0.000 0.999 320 V HN 0.572 nan 8.190 nan 0.000 0.472 321 T N 1.398 115.932 114.554 -0.033 0.000 2.882 321 T HA 0.284 4.622 4.350 -0.021 0.000 0.287 321 T C 1.074 175.650 174.700 -0.206 0.000 0.992 321 T CA -0.566 61.487 62.100 -0.079 0.000 1.076 321 T CB 1.320 70.140 68.868 -0.080 0.000 0.961 321 T HN 0.708 nan 8.240 nan 0.000 0.490 322 K N 1.438 121.611 120.400 -0.379 0.000 2.127 322 K HA -0.269 4.039 4.320 -0.021 0.000 0.208 322 K C 1.574 177.808 176.600 -0.610 0.000 1.047 322 K CA 2.160 57.841 56.287 -1.010 0.000 0.927 322 K CB -0.189 31.704 32.500 -1.011 0.000 0.716 322 K HN 0.692 nan 8.250 nan 0.000 0.450 323 E N 0.707 120.713 120.200 -0.323 0.000 2.110 323 E HA -0.167 4.170 4.350 -0.021 0.000 0.193 323 E C 2.100 178.616 176.600 -0.140 0.000 0.988 323 E CA 1.584 57.869 56.400 -0.191 0.000 0.804 323 E CB -0.053 29.578 29.700 -0.116 0.000 0.745 323 E HN 0.512 nan 8.360 nan 0.000 0.458 324 Q N -0.063 119.659 119.800 -0.131 0.000 2.096 324 Q HA 0.071 4.399 4.340 -0.021 0.000 0.197 324 Q C 2.217 178.156 176.000 -0.102 0.000 0.964 324 Q CA 1.144 56.896 55.803 -0.085 0.000 0.838 324 Q CB -0.155 28.543 28.738 -0.067 0.000 0.906 324 Q HN 0.284 nan 8.270 nan 0.000 0.444 325 A N 1.312 124.043 122.820 -0.149 0.000 1.858 325 A HA -0.165 4.143 4.320 -0.021 0.000 0.216 325 A C 2.095 179.625 177.584 -0.090 0.000 1.190 325 A CA 1.203 53.157 52.037 -0.138 0.000 0.617 325 A CB -0.787 18.132 19.000 -0.136 0.000 0.827 325 A HN 0.283 nan 8.150 nan 0.000 0.443 326 L N -0.724 120.424 121.223 -0.124 0.000 2.093 326 L HA -0.141 4.187 4.340 -0.021 0.000 0.208 326 L C 2.729 179.588 176.870 -0.017 0.000 1.085 326 L CA 1.686 56.499 54.840 -0.045 0.000 0.755 326 L CB -0.854 41.148 42.059 -0.094 0.000 0.904 326 L HN 0.380 nan 8.230 nan 0.000 0.435 327 T N -1.085 113.449 114.554 -0.034 0.000 2.812 327 T HA -0.174 4.164 4.350 -0.021 0.000 0.264 327 T C 1.696 176.400 174.700 0.007 0.000 1.042 327 T CA 1.424 63.525 62.100 0.002 0.000 1.140 327 T CB -0.308 68.560 68.868 0.000 0.000 0.870 327 T HN 0.375 nan 8.240 nan 0.000 0.445 328 N N 0.693 119.376 118.700 -0.027 0.000 2.043 328 N HA -0.066 4.662 4.740 -0.021 0.000 0.193 328 N C 1.857 177.319 175.510 -0.078 0.000 1.037 328 N CA 1.080 54.095 53.050 -0.059 0.000 0.851 328 N CB -0.157 38.275 38.487 -0.092 0.000 1.027 328 N HN 0.302 nan 8.380 nan 0.000 0.422 329 I N 0.848 121.384 120.570 -0.056 0.000 2.454 329 I HA -0.200 3.958 4.170 -0.021 0.000 0.254 329 I C 2.376 178.488 176.117 -0.009 0.000 1.156 329 I CA 0.912 62.183 61.300 -0.049 0.000 1.433 329 I CB -0.254 37.768 38.000 0.036 0.000 1.082 329 I HN 0.346 nan 8.210 nan 0.000 0.432 330 E N 1.416 121.635 120.200 0.032 0.000 2.107 330 E HA -0.155 4.182 4.350 -0.021 0.000 0.191 330 E C 2.319 178.976 176.600 0.095 0.000 0.982 330 E CA 0.891 57.336 56.400 0.076 0.000 0.809 330 E CB 0.162 29.935 29.700 0.122 0.000 0.756 330 E HN 0.492 nan 8.360 nan 0.000 0.459 331 I N 0.549 121.191 120.570 0.119 0.000 2.333 331 I HA -0.207 3.951 4.170 -0.021 0.000 0.246 331 I C 2.410 178.657 176.117 0.218 0.000 1.106 331 I CA 0.215 61.656 61.300 0.235 0.000 1.411 331 I CB -0.096 38.036 38.000 0.219 0.000 1.082 331 I HN 0.177 nan 8.210 nan 0.000 0.420 332 L N 0.990 122.216 121.223 0.004 0.000 1.989 332 L HA -0.232 4.096 4.340 -0.021 0.000 0.211 332 L C 2.524 179.483 176.870 0.147 0.000 1.071 332 L CA 1.977 56.730 54.840 -0.145 0.000 0.749 332 L CB -0.552 41.150 42.059 -0.594 0.000 0.890 332 L HN 0.189 nan 8.230 nan 0.000 0.431 333 E N -0.789 119.470 120.200 0.098 0.000 2.072 333 E HA -0.193 4.144 4.350 -0.021 0.000 0.191 333 E C 2.102 178.732 176.600 0.049 0.000 0.985 333 E CA 1.081 57.595 56.400 0.189 0.000 0.801 333 E CB -0.296 29.464 29.700 0.100 0.000 0.750 333 E HN 0.602 nan 8.360 nan 0.000 0.452 334 A N 1.342 124.080 122.820 -0.136 0.000 2.019 334 A HA -0.093 4.215 4.320 -0.021 0.000 0.219 334 A C 2.365 179.583 177.584 -0.609 0.000 1.164 334 A CA 1.499 53.269 52.037 -0.446 0.000 0.644 334 A CB -0.881 17.629 19.000 -0.816 0.000 0.805 334 A HN 0.334 nan 8.150 nan 0.000 0.449 335 G N -2.166 106.157 108.800 -0.795 0.000 2.559 335 G HA2 0.024 3.971 3.960 -0.021 0.000 0.216 335 G HA3 0.024 3.971 3.960 -0.021 0.000 0.216 335 G C 0.767 174.979 174.900 -1.146 0.000 1.126 335 G CA 0.697 44.830 45.100 -1.610 0.000 0.778 335 G HN 0.480 nan 8.290 nan 0.000 0.543 336 F N -0.916 118.862 119.950 -0.286 0.000 2.683 336 F HA 0.416 4.932 4.527 -0.019 0.000 0.306 336 F C 1.570 177.290 175.800 -0.133 0.000 1.102 336 F CA -0.421 57.486 58.000 -0.156 0.000 1.244 336 F CB 0.704 39.665 39.000 -0.066 0.000 1.029 336 F HN -0.057 nan 8.300 nan 0.000 0.545 337 L N -0.352 120.830 121.223 -0.068 0.000 2.307 337 L HA 0.097 4.425 4.340 -0.021 0.000 0.211 337 L C 0.551 177.398 176.870 -0.037 0.000 1.099 337 L CA 1.004 55.817 54.840 -0.046 0.000 0.816 337 L CB -0.360 41.643 42.059 -0.093 0.000 0.952 337 L HN -0.013 nan 8.230 nan 0.000 0.455 338 N N -1.060 117.595 118.700 -0.075 0.000 2.292 338 N HA 0.417 5.144 4.740 -0.021 0.000 0.303 338 N C -2.539 172.941 175.510 -0.050 0.000 1.140 338 N CA -1.456 51.572 53.050 -0.037 0.000 0.788 338 N CB 0.935 39.418 38.487 -0.007 0.000 1.361 338 N HN -0.257 nan 8.380 nan 0.000 0.489 339 P HA 0.098 nan 4.420 nan 0.000 0.282 339 P C -0.126 177.163 177.300 -0.018 0.000 1.262 339 P CA -0.146 62.947 63.100 -0.012 0.000 0.773 339 P CB 0.576 32.279 31.700 0.006 0.000 0.879 340 S N 4.481 120.159 115.700 -0.037 0.000 2.549 340 S HA 0.226 4.684 4.470 -0.021 0.000 0.286 340 S C -1.944 172.663 174.600 0.012 0.000 1.314 340 S CA -0.880 57.307 58.200 -0.022 0.000 1.062 340 S CB -0.622 62.551 63.200 -0.045 0.000 0.865 340 S HN 0.196 nan 8.310 nan 0.000 0.498 341 P HA 0.387 nan 4.420 nan 0.000 0.274 341 P C -1.087 176.243 177.300 0.050 0.000 1.231 341 P CA -0.456 62.668 63.100 0.041 0.000 0.790 341 P CB 1.117 32.842 31.700 0.042 0.000 0.951 342 S N -0.051 115.704 115.700 0.092 0.000 2.638 342 S HA 0.723 5.181 4.470 -0.021 0.000 0.274 342 S C -1.004 173.692 174.600 0.160 0.000 1.157 342 S CA -0.716 57.556 58.200 0.120 0.000 0.826 342 S CB 1.004 64.272 63.200 0.112 0.000 1.139 342 S HN 0.121 nan 8.310 nan 0.000 0.474 343 V N 1.563 121.567 119.914 0.150 0.000 2.864 343 V HA 0.783 4.891 4.120 -0.021 0.000 0.314 343 V C -1.589 174.642 176.094 0.229 0.000 1.073 343 V CA -0.609 61.749 62.300 0.097 0.000 0.956 343 V CB 1.773 33.608 31.823 0.020 0.000 1.023 343 V HN 0.968 nan 8.190 nan 0.000 0.435 344 Y N 2.124 122.400 120.300 -0.039 0.000 2.442 344 Y HA 0.599 5.138 4.550 -0.018 0.000 0.330 344 Y C -0.870 174.966 175.900 -0.107 0.000 1.100 344 Y CA -0.858 57.275 58.100 0.055 0.000 1.034 344 Y CB 1.428 40.021 38.460 0.221 0.000 1.285 344 Y HN 0.786 nan 8.280 nan 0.000 0.440 345 H N 5.234 123.876 119.070 -0.713 0.000 2.517 345 H HA 0.408 4.956 4.556 -0.014 0.000 0.317 345 H C -0.466 174.307 175.328 -0.925 0.000 1.080 345 H CA -0.658 55.028 56.048 -0.603 0.000 1.301 345 H CB 0.974 30.538 29.762 -0.331 0.000 1.425 345 H HN 0.500 nan 8.280 nan 0.000 0.471 346 L N 3.142 124.093 121.223 -0.453 0.000 2.490 346 L HA -0.054 4.274 4.340 -0.021 0.000 0.274 346 L C 1.436 178.219 176.870 -0.144 0.000 1.201 346 L CA 0.042 54.728 54.840 -0.256 0.000 0.869 346 L CB 0.458 42.456 42.059 -0.101 0.000 1.123 346 L HN 0.703 nan 8.230 nan 0.000 0.484 347 K N 1.824 122.202 120.400 -0.036 0.000 2.464 347 K HA -0.232 4.075 4.320 -0.021 0.000 0.200 347 K C 0.771 177.365 176.600 -0.010 0.000 1.044 347 K CA 0.824 57.117 56.287 0.009 0.000 0.932 347 K CB -0.290 32.246 32.500 0.060 0.000 0.753 347 K HN 0.763 nan 8.250 nan 0.000 0.492 348 E N 0.000 120.186 120.200 -0.024 0.000 2.725 348 E HA 0.000 4.338 4.350 -0.021 0.000 0.291 348 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 348 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440