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 1ps7_1_D DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.019 0.000 1.182 2 V CA 0.000 62.310 62.300 0.016 0.000 1.235 2 V CB 0.000 31.832 31.823 0.016 0.000 1.184 3 K N 0.147 120.559 120.400 0.020 0.000 2.829 3 K HA 0.598 4.917 4.320 -0.001 0.000 0.302 3 K C -0.457 176.161 176.600 0.031 0.000 1.028 3 K CA 0.519 56.820 56.287 0.024 0.000 1.054 3 K CB 0.234 32.747 32.500 0.021 0.000 1.279 3 K HN 0.784 nan 8.250 nan 0.000 0.485 4 T N 2.006 116.582 114.554 0.037 0.000 2.779 4 T HA 0.172 4.522 4.350 -0.001 0.000 0.280 4 T C -0.452 174.279 174.700 0.052 0.000 0.987 4 T CA -0.781 61.347 62.100 0.048 0.000 0.966 4 T CB 1.427 70.328 68.868 0.055 0.000 0.933 4 T HN 0.185 nan 8.240 nan 0.000 0.442 5 Q N 2.182 122.015 119.800 0.054 0.000 2.260 5 Q HA 0.435 4.774 4.340 -0.001 0.000 0.242 5 Q C 0.173 176.216 176.000 0.072 0.000 0.932 5 Q CA -0.190 55.646 55.803 0.055 0.000 0.891 5 Q CB 1.225 29.990 28.738 0.045 0.000 1.222 5 Q HN 0.493 nan 8.270 nan 0.000 0.453 6 R N 0.126 120.681 120.500 0.092 0.000 2.732 6 R HA 0.701 5.040 4.340 -0.001 0.000 0.278 6 R C -0.504 175.870 176.300 0.124 0.000 0.976 6 R CA -0.772 55.407 56.100 0.131 0.000 0.963 6 R CB 1.621 32.060 30.300 0.232 0.000 1.150 6 R HN 0.471 nan 8.270 nan 0.000 0.478 7 V N -1.345 118.590 119.914 0.035 0.000 3.007 7 V HA 0.627 4.746 4.120 -0.001 0.000 0.311 7 V C -0.862 175.049 176.094 -0.305 0.000 1.120 7 V CA -0.959 61.296 62.300 -0.075 0.000 0.980 7 V CB 1.913 33.672 31.823 -0.107 0.000 1.033 7 V HN 0.476 nan 8.190 nan 0.000 0.429 8 V N 4.651 124.268 119.914 -0.496 0.000 2.459 8 V HA 0.679 4.798 4.120 -0.001 0.000 0.295 8 V C -0.527 175.331 176.094 -0.393 0.000 1.029 8 V CA -0.514 61.336 62.300 -0.750 0.000 0.874 8 V CB 1.311 32.324 31.823 -1.351 0.000 0.985 8 V HN 0.835 nan 8.190 nan 0.000 0.438 9 I N 5.968 126.358 120.570 -0.300 0.000 2.433 9 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 9 I C -0.050 176.023 176.117 -0.074 0.000 1.001 9 I CA -0.482 60.746 61.300 -0.121 0.000 1.119 9 I CB 2.317 40.262 38.000 -0.091 0.000 1.289 9 I HN 0.718 nan 8.210 nan 0.000 0.438 10 T N 2.378 116.943 114.554 0.019 0.000 2.821 10 T HA 0.341 4.690 4.350 -0.001 0.000 0.307 10 T C -2.171 172.601 174.700 0.120 0.000 1.034 10 T CA -2.067 60.053 62.100 0.034 0.000 0.953 10 T CB 1.461 70.361 68.868 0.054 0.000 0.968 10 T HN 0.253 nan 8.240 nan 0.000 0.462 11 P HA 0.044 nan 4.420 nan 0.000 0.218 11 P C 1.267 178.653 177.300 0.144 0.000 1.146 11 P CA 1.925 65.130 63.100 0.174 0.000 0.813 11 P CB -0.288 31.485 31.700 0.121 0.000 0.778 12 G N -0.445 108.392 108.800 0.062 0.000 2.542 12 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.235 12 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.235 12 G C -0.458 174.456 174.900 0.022 0.000 1.286 12 G CA -0.204 44.889 45.100 -0.011 0.000 0.904 12 G HN 0.362 nan 8.290 nan 0.000 0.577 13 E N 2.508 122.702 120.200 -0.011 0.000 2.868 13 E HA 0.139 4.489 4.350 -0.001 0.000 0.246 13 E C -0.138 176.506 176.600 0.073 0.000 0.962 13 E CA -0.279 56.133 56.400 0.020 0.000 0.955 13 E CB 0.682 30.388 29.700 0.011 0.000 0.903 13 E HN 0.266 nan 8.360 nan 0.000 0.524 14 P HA -0.180 nan 4.420 nan 0.000 0.222 14 P C 0.544 177.848 177.300 0.007 0.000 1.147 14 P CA 1.477 64.614 63.100 0.061 0.000 0.790 14 P CB 0.243 31.925 31.700 -0.030 0.000 0.780 15 A N -0.238 122.578 122.820 -0.007 0.000 2.132 15 A HA 0.323 4.643 4.320 -0.001 0.000 0.213 15 A C 1.614 179.200 177.584 0.003 0.000 1.154 15 A CA 0.742 52.767 52.037 -0.021 0.000 0.753 15 A CB -1.019 17.950 19.000 -0.052 0.000 0.826 15 A HN 0.323 nan 8.150 nan 0.000 0.469 16 G N -0.254 108.563 108.800 0.029 0.000 2.509 16 G HA2 0.376 4.336 3.960 -0.001 0.000 0.269 16 G HA3 0.376 4.336 3.960 -0.001 0.000 0.269 16 G C 0.905 175.845 174.900 0.066 0.000 1.416 16 G CA 0.054 45.186 45.100 0.053 0.000 1.052 16 G HN 0.569 nan 8.290 nan 0.000 0.542 17 I N -1.512 119.112 120.570 0.090 0.000 3.564 17 I HA 0.192 4.361 4.170 -0.001 0.000 0.294 17 I C 2.140 178.350 176.117 0.155 0.000 1.289 17 I CA 0.598 61.956 61.300 0.097 0.000 1.325 17 I CB -0.442 37.603 38.000 0.074 0.000 1.039 17 I HN 0.440 nan 8.210 nan 0.000 0.474 18 G N 2.900 111.812 108.800 0.187 0.000 2.553 18 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 18 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 18 G C -0.445 174.566 174.900 0.184 0.000 1.195 18 G CA 1.287 46.540 45.100 0.255 0.000 0.779 18 G HN 0.378 nan 8.290 nan 0.000 0.577 19 P HA -0.035 nan 4.420 nan 0.000 0.215 19 P C 1.034 178.351 177.300 0.028 0.000 1.157 19 P CA 1.647 64.781 63.100 0.058 0.000 0.868 19 P CB -0.116 31.612 31.700 0.046 0.000 0.788 20 D N -1.005 119.419 120.400 0.040 0.000 2.104 20 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 20 D C 1.740 178.048 176.300 0.013 0.000 0.994 20 D CA 1.034 55.048 54.000 0.024 0.000 0.830 20 D CB -1.005 39.814 40.800 0.032 0.000 0.959 20 D HN 0.002 nan 8.370 nan 0.000 0.452 21 L N 0.360 121.609 121.223 0.043 0.000 2.093 21 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 21 L C 2.370 179.115 176.870 -0.208 0.000 1.085 21 L CA 0.920 55.762 54.840 0.005 0.000 0.755 21 L CB -0.869 41.322 42.059 0.221 0.000 0.904 21 L HN 0.029 nan 8.230 nan 0.000 0.435 22 V N -1.473 118.296 119.914 -0.242 0.000 2.407 22 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 22 V C 2.500 178.486 176.094 -0.180 0.000 1.055 22 V CA 1.120 63.213 62.300 -0.344 0.000 1.049 22 V CB -0.554 31.134 31.823 -0.225 0.000 0.662 22 V HN 0.226 nan 8.190 nan 0.000 0.455 23 V N -0.075 119.785 119.914 -0.090 0.000 2.407 23 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 23 V C 2.486 178.568 176.094 -0.021 0.000 1.055 23 V CA 1.969 64.245 62.300 -0.040 0.000 1.049 23 V CB -0.685 31.127 31.823 -0.018 0.000 0.662 23 V HN 0.615 nan 8.190 nan 0.000 0.455 24 Q N -0.254 119.530 119.800 -0.027 0.000 2.049 24 Q HA -0.114 4.226 4.340 -0.001 0.000 0.198 24 Q C 2.577 178.599 176.000 0.037 0.000 0.971 24 Q CA 1.872 57.679 55.803 0.006 0.000 0.833 24 Q CB -0.565 28.180 28.738 0.011 0.000 0.896 24 Q HN 0.626 nan 8.270 nan 0.000 0.434 25 L N 0.796 122.012 121.223 -0.011 0.000 2.089 25 L HA -0.077 4.262 4.340 -0.001 0.000 0.213 25 L C 2.380 179.419 176.870 0.281 0.000 1.079 25 L CA 2.440 57.327 54.840 0.077 0.000 0.758 25 L CB -2.041 39.859 42.059 -0.265 0.000 0.891 25 L HN 0.383 nan 8.230 nan 0.000 0.433 26 A N -2.007 120.888 122.820 0.125 0.000 2.276 26 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 26 A C 1.837 179.498 177.584 0.128 0.000 1.230 26 A CA 0.444 52.577 52.037 0.161 0.000 0.844 26 A CB -0.288 18.743 19.000 0.052 0.000 0.860 26 A HN 0.735 nan 8.150 nan 0.000 0.486 27 Q N 0.202 120.063 119.800 0.100 0.000 2.280 27 Q HA 0.081 4.421 4.340 -0.001 0.000 0.202 27 Q C 0.337 176.342 176.000 0.009 0.000 0.903 27 Q CA 0.316 56.145 55.803 0.043 0.000 0.948 27 Q CB -0.044 28.709 28.738 0.025 0.000 1.058 27 Q HN 0.910 nan 8.270 nan 0.000 0.493 28 R N -1.278 119.226 120.500 0.006 0.000 2.808 28 R HA 0.484 4.823 4.340 -0.001 0.000 0.272 28 R C -0.580 175.579 176.300 -0.235 0.000 0.995 28 R CA -0.758 55.245 56.100 -0.161 0.000 0.917 28 R CB 1.446 31.559 30.300 -0.312 0.000 1.217 28 R HN -0.267 nan 8.270 nan 0.000 0.471 29 E N 0.989 121.022 120.200 -0.277 0.000 2.392 29 E HA 0.119 4.468 4.350 -0.001 0.000 0.259 29 E C -0.920 175.404 176.600 -0.460 0.000 1.108 29 E CA 0.222 56.508 56.400 -0.191 0.000 0.916 29 E CB 0.686 30.311 29.700 -0.123 0.000 0.989 29 E HN 0.454 nan 8.360 nan 0.000 0.432 30 W N 0.439 121.739 121.300 -0.000 0.000 3.033 30 W HA 0.265 4.924 4.660 -0.002 0.000 0.336 30 W C -1.572 174.952 176.519 0.007 0.000 1.173 30 W CA -1.455 55.891 57.345 0.002 0.000 1.185 30 W CB 1.296 30.755 29.460 -0.003 0.000 1.425 30 W HN 0.346 nan 8.180 nan 0.000 0.536 31 P HA -0.018 nan 4.420 nan 0.000 0.249 31 P C -0.068 177.316 177.300 0.140 0.000 1.229 31 P CA 0.773 63.962 63.100 0.148 0.000 0.788 31 P CB 0.555 32.325 31.700 0.116 0.000 1.072 32 V N -3.760 116.259 119.914 0.174 0.000 3.102 32 V HA 0.541 4.660 4.120 -0.001 0.000 0.312 32 V C -0.461 175.696 176.094 0.105 0.000 1.135 32 V CA -1.630 60.739 62.300 0.114 0.000 1.022 32 V CB 2.286 34.159 31.823 0.082 0.000 1.056 32 V HN -0.137 nan 8.190 nan 0.000 0.436 33 E N 1.308 121.555 120.200 0.078 0.000 2.354 33 E HA 0.447 4.797 4.350 -0.001 0.000 0.269 33 E C -1.149 175.454 176.600 0.005 0.000 1.036 33 E CA -0.576 55.865 56.400 0.068 0.000 0.876 33 E CB 1.206 30.965 29.700 0.097 0.000 1.009 33 E HN 0.748 nan 8.360 nan 0.000 0.416 34 L N 5.451 126.653 121.223 -0.034 0.000 2.371 34 L HA 0.250 4.589 4.340 -0.001 0.000 0.262 34 L C -0.861 175.921 176.870 -0.145 0.000 1.054 34 L CA -0.844 53.914 54.840 -0.138 0.000 0.924 34 L CB 1.240 43.169 42.059 -0.217 0.000 1.295 34 L HN 0.389 nan 8.230 nan 0.000 0.441 35 V N 3.797 123.589 119.914 -0.205 0.000 2.403 35 V HA 0.059 4.178 4.120 -0.001 0.000 0.265 35 V C 0.494 176.388 176.094 -0.334 0.000 1.034 35 V CA -0.257 61.862 62.300 -0.301 0.000 1.036 35 V CB 0.918 32.429 31.823 -0.520 0.000 1.032 35 V HN 0.303 nan 8.190 nan 0.000 0.478 36 V N 4.913 124.703 119.914 -0.208 0.000 2.432 36 V HA 0.184 4.303 4.120 -0.001 0.000 0.275 36 V C 0.385 176.398 176.094 -0.136 0.000 1.043 36 V CA -0.436 61.764 62.300 -0.167 0.000 0.925 36 V CB 1.394 33.157 31.823 -0.100 0.000 0.985 36 V HN 0.970 nan 8.190 nan 0.000 0.466 37 C N 6.530 125.743 119.300 -0.145 0.000 2.168 37 C HA 0.843 5.302 4.460 -0.001 0.000 0.333 37 C C 0.502 175.473 174.990 -0.032 0.000 1.106 37 C CA 0.352 59.313 59.018 -0.095 0.000 1.574 37 C CB -1.651 26.007 27.740 -0.137 0.000 2.055 37 C HN 1.123 nan 8.230 nan 0.000 0.473 38 A N 4.217 127.063 122.820 0.043 0.000 2.483 38 A HA 0.591 4.910 4.320 -0.001 0.000 0.306 38 A C -1.514 176.199 177.584 0.216 0.000 1.137 38 A CA -0.554 51.587 52.037 0.173 0.000 0.626 38 A CB 0.292 19.392 19.000 0.167 0.000 1.352 38 A HN 0.641 nan 8.150 nan 0.000 0.508 39 D N -0.235 120.315 120.400 0.251 0.000 2.304 39 D HA 0.583 5.223 4.640 -0.001 0.000 0.250 39 D C 1.049 177.375 176.300 0.042 0.000 1.107 39 D CA 0.530 54.586 54.000 0.094 0.000 0.885 39 D CB 1.573 42.322 40.800 -0.085 0.000 1.192 39 D HN 0.752 nan 8.370 nan 0.000 0.436 40 A N 2.541 125.379 122.820 0.031 0.000 1.897 40 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 40 A C 2.048 179.633 177.584 0.002 0.000 1.181 40 A CA 1.404 53.454 52.037 0.020 0.000 0.620 40 A CB -0.636 18.378 19.000 0.025 0.000 0.821 40 A HN 0.682 nan 8.150 nan 0.000 0.443 41 T N 0.379 114.926 114.554 -0.012 0.000 2.821 41 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 41 T C 1.835 176.517 174.700 -0.030 0.000 1.046 41 T CA 1.402 63.489 62.100 -0.022 0.000 1.139 41 T CB -0.378 68.472 68.868 -0.031 0.000 0.871 41 T HN 0.369 nan 8.240 nan 0.000 0.454 42 L N 1.154 122.350 121.223 -0.045 0.000 2.012 42 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 42 L C 2.106 178.964 176.870 -0.020 0.000 1.073 42 L CA 1.698 56.508 54.840 -0.049 0.000 0.748 42 L CB -0.792 41.222 42.059 -0.075 0.000 0.891 42 L HN 0.231 nan 8.230 nan 0.000 0.431 43 L N -1.067 120.152 121.223 -0.006 0.000 2.027 43 L HA -0.192 4.147 4.340 -0.001 0.000 0.206 43 L C 2.421 179.288 176.870 -0.004 0.000 1.074 43 L CA 1.802 56.641 54.840 -0.001 0.000 0.745 43 L CB -1.149 40.913 42.059 0.004 0.000 0.898 43 L HN 0.310 nan 8.230 nan 0.000 0.433 44 T N -0.266 114.285 114.554 -0.004 0.000 2.684 44 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 44 T C 1.729 176.425 174.700 -0.007 0.000 1.036 44 T CA 1.535 63.633 62.100 -0.004 0.000 1.148 44 T CB -0.281 68.585 68.868 -0.003 0.000 0.863 44 T HN 0.317 nan 8.240 nan 0.000 0.436 45 N N 0.814 119.507 118.700 -0.012 0.000 2.069 45 N HA -0.082 4.658 4.740 -0.001 0.000 0.191 45 N C 2.097 177.600 175.510 -0.011 0.000 1.031 45 N CA 1.054 54.096 53.050 -0.014 0.000 0.852 45 N CB -0.334 38.141 38.487 -0.021 0.000 1.018 45 N HN 0.141 nan 8.380 nan 0.000 0.423 46 R N 1.300 121.794 120.500 -0.010 0.000 2.096 46 R HA 0.057 4.396 4.340 -0.001 0.000 0.235 46 R C 2.021 178.319 176.300 -0.003 0.000 1.127 46 R CA 1.440 57.536 56.100 -0.006 0.000 0.968 46 R CB -0.882 29.417 30.300 -0.002 0.000 0.861 46 R HN 0.245 nan 8.270 nan 0.000 0.440 47 A N 0.432 123.250 122.820 -0.004 0.000 1.877 47 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 47 A C 1.465 179.048 177.584 -0.002 0.000 1.186 47 A CA 1.250 53.286 52.037 -0.002 0.000 0.620 47 A CB -1.088 17.911 19.000 -0.001 0.000 0.822 47 A HN 0.486 nan 8.150 nan 0.000 0.443 51 G N 1.365 110.165 108.800 -0.001 0.000 2.356 51 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.296 51 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.296 51 G C -0.014 174.887 174.900 0.001 0.000 1.022 51 G CA 0.939 46.038 45.100 -0.000 0.000 0.961 51 G HN 0.254 nan 8.290 nan 0.000 0.510 52 L N 0.672 121.895 121.223 0.001 0.000 2.365 52 L HA 0.524 4.863 4.340 -0.001 0.000 0.273 52 L C -1.666 175.207 176.870 0.004 0.000 1.000 52 L CA -2.422 52.420 54.840 0.003 0.000 0.819 52 L CB 2.444 44.506 42.059 0.004 0.000 1.284 52 L HN -0.020 nan 8.230 nan 0.000 0.418 53 P HA 0.267 nan 4.420 nan 0.000 0.272 53 P C -1.233 176.072 177.300 0.009 0.000 1.223 53 P CA -0.321 62.783 63.100 0.006 0.000 0.784 53 P CB 1.926 33.630 31.700 0.007 0.000 0.923 54 L N 1.634 122.863 121.223 0.009 0.000 2.591 54 L HA 0.499 4.838 4.340 -0.001 0.000 0.257 54 L C -1.315 175.562 176.870 0.013 0.000 0.935 54 L CA 0.104 54.950 54.840 0.011 0.000 0.873 54 L CB 2.131 44.194 42.059 0.007 0.000 1.397 54 L HN 0.404 nan 8.230 nan 0.000 0.414 55 T N 5.208 119.772 114.554 0.017 0.000 3.011 55 T HA 0.557 4.906 4.350 -0.001 0.000 0.303 55 T C -0.916 173.799 174.700 0.024 0.000 0.997 55 T CA -0.353 61.758 62.100 0.020 0.000 1.007 55 T CB 1.090 69.971 68.868 0.021 0.000 1.017 55 T HN 0.474 nan 8.240 nan 0.000 0.443 56 L N 3.971 125.208 121.223 0.024 0.000 2.257 56 L HA 0.514 4.853 4.340 -0.001 0.000 0.290 56 L C 0.609 177.502 176.870 0.040 0.000 1.044 56 L CA -0.806 54.053 54.840 0.030 0.000 0.810 56 L CB 0.631 42.707 42.059 0.028 0.000 1.193 56 L HN 0.373 nan 8.230 nan 0.000 0.425 57 R N 4.497 125.026 120.500 0.049 0.000 2.308 57 R HA 0.342 4.681 4.340 -0.001 0.000 0.305 57 R C -2.346 174.002 176.300 0.080 0.000 1.053 57 R CA -1.804 54.331 56.100 0.059 0.000 0.957 57 R CB 0.559 30.898 30.300 0.064 0.000 1.022 57 R HN 0.347 nan 8.270 nan 0.000 0.461 58 P HA -0.117 nan 4.420 nan 0.000 0.271 58 P C -1.114 176.269 177.300 0.138 0.000 1.216 58 P CA -0.082 63.073 63.100 0.093 0.000 0.776 58 P CB 0.489 32.222 31.700 0.055 0.000 0.881 59 Y N 2.789 123.114 120.300 0.042 0.000 2.436 59 Y HA 0.179 4.729 4.550 -0.001 0.000 0.336 59 Y C -0.207 175.721 175.900 0.047 0.000 1.049 59 Y CA -0.147 57.987 58.100 0.057 0.000 1.294 59 Y CB 0.253 38.763 38.460 0.083 0.000 1.179 59 Y HN 0.216 nan 8.280 nan 0.000 0.520 60 S N 9.407 124.854 115.700 -0.422 0.000 2.269 60 S HA 0.188 4.657 4.470 -0.001 0.000 0.194 60 S C -1.782 172.487 174.600 -0.551 0.000 1.547 60 S CA -1.032 56.907 58.200 -0.434 0.000 1.186 60 S CB 0.891 63.992 63.200 -0.165 0.000 1.069 60 S HN 0.670 nan 8.310 nan 0.000 0.473 61 P HA -0.219 nan 4.420 nan 0.000 0.218 61 P C 1.037 178.213 177.300 -0.207 0.000 1.146 61 P CA 1.166 63.975 63.100 -0.486 0.000 0.820 61 P CB 0.219 31.692 31.700 -0.379 0.000 0.778 62 N N -0.307 118.281 118.700 -0.188 0.000 2.409 62 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 62 N C 0.265 175.730 175.510 -0.075 0.000 1.032 62 N CA 0.339 53.326 53.050 -0.106 0.000 0.898 62 N CB 0.101 38.533 38.487 -0.091 0.000 0.971 62 N HN 0.069 nan 8.380 nan 0.000 0.441 63 S N 0.937 116.588 115.700 -0.083 0.000 2.687 63 S HA 0.521 4.991 4.470 -0.001 0.000 0.283 63 S C -2.500 172.093 174.600 -0.013 0.000 1.170 63 S CA -0.951 57.225 58.200 -0.041 0.000 1.008 63 S CB 1.647 64.825 63.200 -0.036 0.000 1.026 63 S HN 0.135 nan 8.310 nan 0.000 0.541 64 P HA 0.314 nan 4.420 nan 0.000 0.276 64 P C -0.949 176.378 177.300 0.045 0.000 1.230 64 P CA -0.262 62.851 63.100 0.021 0.000 0.776 64 P CB 0.302 32.012 31.700 0.017 0.000 0.888 65 A N 3.305 126.163 122.820 0.063 0.000 2.466 65 A HA 0.248 4.567 4.320 -0.001 0.000 0.238 65 A C -0.069 177.558 177.584 0.071 0.000 1.074 65 A CA 0.227 52.317 52.037 0.089 0.000 0.774 65 A CB -0.100 18.958 19.000 0.097 0.000 1.015 65 A HN 0.466 nan 8.150 nan 0.000 0.498 66 Q N 1.410 121.258 119.800 0.079 0.000 2.292 66 Q HA 0.374 4.714 4.340 -0.001 0.000 0.270 66 Q C -2.719 173.328 176.000 0.078 0.000 1.024 66 Q CA -2.135 53.709 55.803 0.068 0.000 0.768 66 Q CB 1.854 30.628 28.738 0.060 0.000 1.250 66 Q HN 0.565 nan 8.270 nan 0.000 0.447 67 P HA -0.127 nan 4.420 nan 0.000 0.261 67 P C -0.119 177.245 177.300 0.107 0.000 1.173 67 P CA 0.089 63.247 63.100 0.097 0.000 0.760 67 P CB 0.685 32.435 31.700 0.083 0.000 0.783 68 Q N 2.531 122.418 119.800 0.146 0.000 2.286 68 Q HA 0.108 4.447 4.340 -0.001 0.000 0.290 68 Q C 0.178 176.264 176.000 0.144 0.000 1.049 68 Q CA 0.599 56.495 55.803 0.155 0.000 0.923 68 Q CB -0.067 28.796 28.738 0.210 0.000 1.183 68 Q HN 0.523 nan 8.270 nan 0.000 0.383 69 T N 0.590 115.204 114.554 0.099 0.000 2.909 69 T HA 0.734 5.083 4.350 -0.001 0.000 0.286 69 T C -0.045 174.697 174.700 0.070 0.000 1.002 69 T CA -0.572 61.568 62.100 0.066 0.000 1.074 69 T CB 1.312 70.207 68.868 0.044 0.000 0.984 69 T HN 0.706 nan 8.240 nan 0.000 0.495 70 A N 1.329 124.171 122.820 0.036 0.000 2.567 70 A HA 0.493 4.812 4.320 -0.001 0.000 0.240 70 A C 1.670 179.276 177.584 0.036 0.000 1.053 70 A CA 0.295 52.350 52.037 0.029 0.000 0.755 70 A CB -1.373 17.620 19.000 -0.011 0.000 0.978 70 A HN 2.363 nan 8.150 nan 0.000 0.507 71 G N 1.359 110.186 108.800 0.046 0.000 2.175 71 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.244 71 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.244 71 G C 0.529 175.452 174.900 0.038 0.000 0.982 71 G CA 1.100 46.221 45.100 0.035 0.000 0.641 71 G HN 2.406 nan 8.290 nan 0.000 0.527 72 T N -1.585 113.001 114.554 0.054 0.000 2.907 72 T HA 0.845 5.195 4.350 -0.001 0.000 0.290 72 T C -0.566 174.163 174.700 0.049 0.000 1.066 72 T CA -0.769 61.359 62.100 0.047 0.000 1.012 72 T CB 2.814 71.712 68.868 0.049 0.000 1.184 72 T HN 0.784 nan 8.240 nan 0.000 0.522 73 L N 0.548 121.789 121.223 0.030 0.000 2.506 73 L HA 0.501 4.840 4.340 -0.001 0.000 0.257 73 L C -0.540 176.341 176.870 0.018 0.000 0.964 73 L CA -1.029 53.816 54.840 0.007 0.000 0.836 73 L CB 2.919 44.964 42.059 -0.022 0.000 1.384 73 L HN 0.781 nan 8.230 nan 0.000 0.410 74 T N 2.811 117.371 114.554 0.011 0.000 2.771 74 T HA 0.500 4.850 4.350 -0.001 0.000 0.291 74 T C -0.591 174.121 174.700 0.020 0.000 0.954 74 T CA -0.205 61.924 62.100 0.049 0.000 1.045 74 T CB 1.271 70.186 68.868 0.079 0.000 0.917 74 T HN 0.251 nan 8.240 nan 0.000 0.484 75 L N 4.765 126.026 121.223 0.063 0.000 2.313 75 L HA 0.639 4.979 4.340 -0.001 0.000 0.283 75 L C -0.950 175.983 176.870 0.105 0.000 1.013 75 L CA -0.851 54.019 54.840 0.050 0.000 0.816 75 L CB 1.230 43.319 42.059 0.050 0.000 1.236 75 L HN 0.517 nan 8.230 nan 0.000 0.419 76 L N 8.641 129.896 121.223 0.053 0.000 2.417 76 L HA 0.570 4.910 4.340 -0.001 0.000 0.258 76 L C -2.222 174.702 176.870 0.090 0.000 1.088 76 L CA -2.023 52.886 54.840 0.115 0.000 0.975 76 L CB 0.232 42.295 42.059 0.008 0.000 1.341 76 L HN 0.466 nan 8.230 nan 0.000 0.431 77 P HA -0.027 nan 4.420 nan 0.000 0.261 77 P C -0.955 176.407 177.300 0.103 0.000 1.173 77 P CA 0.365 63.522 63.100 0.095 0.000 0.760 77 P CB 0.905 32.656 31.700 0.085 0.000 0.783 78 V N 2.865 122.856 119.914 0.129 0.000 2.612 78 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 78 V C 0.356 176.592 176.094 0.236 0.000 1.059 78 V CA -0.995 61.399 62.300 0.156 0.000 0.886 78 V CB 1.700 33.592 31.823 0.116 0.000 1.007 78 V HN 0.756 nan 8.190 nan 0.000 0.426 79 A N 5.016 127.939 122.820 0.172 0.000 2.407 79 A HA 0.667 4.987 4.320 -0.001 0.000 0.248 79 A C -0.295 177.373 177.584 0.141 0.000 1.082 79 A CA -0.158 51.950 52.037 0.119 0.000 0.785 79 A CB 0.365 19.406 19.000 0.068 0.000 1.020 79 A HN 0.862 nan 8.150 nan 0.000 0.489 80 L N 1.987 123.168 121.223 -0.070 0.000 2.331 80 L HA 0.248 4.588 4.340 -0.001 0.000 0.278 80 L C 1.356 178.173 176.870 -0.089 0.000 1.106 80 L CA -0.616 54.060 54.840 -0.274 0.000 0.824 80 L CB 1.001 42.825 42.059 -0.393 0.000 1.142 80 L HN 0.905 nan 8.230 nan 0.000 0.443 81 R N 2.798 123.280 120.500 -0.031 0.000 2.064 81 R HA 0.098 4.437 4.340 -0.001 0.000 0.228 81 R C 0.084 176.369 176.300 -0.025 0.000 1.144 81 R CA 1.376 57.483 56.100 0.012 0.000 0.932 81 R CB -0.374 29.969 30.300 0.072 0.000 0.833 81 R HN 0.714 nan 8.270 nan 0.000 0.429 82 A N 0.477 123.269 122.820 -0.047 0.000 2.330 82 A HA 0.653 4.973 4.320 -0.001 0.000 0.329 82 A C -2.484 175.051 177.584 -0.081 0.000 1.135 82 A CA -1.892 50.115 52.037 -0.051 0.000 0.817 82 A CB 0.687 19.666 19.000 -0.035 0.000 1.269 82 A HN -0.011 nan 8.150 nan 0.000 0.469 83 P HA 0.231 nan 4.420 nan 0.000 0.268 83 P C -0.826 176.424 177.300 -0.082 0.000 1.208 83 P CA 0.064 63.120 63.100 -0.073 0.000 0.777 83 P CB 0.500 32.169 31.700 -0.051 0.000 0.875 84 V N 2.758 122.617 119.914 -0.090 0.000 2.459 84 V HA 0.352 4.471 4.120 -0.001 0.000 0.295 84 V C 0.229 176.287 176.094 -0.060 0.000 1.029 84 V CA -0.066 62.183 62.300 -0.086 0.000 0.874 84 V CB 1.766 33.524 31.823 -0.110 0.000 0.985 84 V HN 0.457 nan 8.190 nan 0.000 0.438 85 T N 4.475 118.998 114.554 -0.052 0.000 2.864 85 T HA 0.550 4.899 4.350 -0.001 0.000 0.310 85 T C 0.298 174.977 174.700 -0.036 0.000 1.040 85 T CA -0.169 61.907 62.100 -0.039 0.000 0.977 85 T CB 1.093 69.940 68.868 -0.035 0.000 0.976 85 T HN 0.995 nan 8.240 nan 0.000 0.459 86 A N 2.200 125.004 122.820 -0.028 0.000 2.603 86 A HA 0.427 4.746 4.320 -0.001 0.000 0.235 86 A C 1.678 179.251 177.584 -0.019 0.000 1.035 86 A CA 0.832 52.857 52.037 -0.019 0.000 0.755 86 A CB -0.673 18.321 19.000 -0.011 0.000 0.954 86 A HN 1.736 nan 8.150 nan 0.000 0.511 87 G N 0.842 109.632 108.800 -0.016 0.000 2.184 87 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.264 87 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.264 87 G C 0.156 175.038 174.900 -0.031 0.000 0.975 87 G CA 0.703 45.793 45.100 -0.016 0.000 0.642 87 G HN 0.985 nan 8.290 nan 0.000 0.536 88 Q N -0.033 119.741 119.800 -0.042 0.000 2.325 88 Q HA 0.554 4.893 4.340 -0.001 0.000 0.270 88 Q C 0.263 176.217 176.000 -0.078 0.000 1.020 88 Q CA -0.600 55.170 55.803 -0.054 0.000 0.785 88 Q CB 1.781 30.493 28.738 -0.044 0.000 1.259 88 Q HN 0.408 nan 8.270 nan 0.000 0.452 89 L N 1.400 122.558 121.223 -0.108 0.000 2.397 89 L HA 0.496 4.835 4.340 -0.001 0.000 0.271 89 L C 0.167 176.973 176.870 -0.106 0.000 1.148 89 L CA -0.400 54.353 54.840 -0.145 0.000 0.825 89 L CB 0.701 42.619 42.059 -0.235 0.000 1.117 89 L HN 0.573 nan 8.230 nan 0.000 0.456 90 A N 2.398 125.159 122.820 -0.099 0.000 2.466 90 A HA 0.441 4.760 4.320 -0.001 0.000 0.291 90 A C 0.660 178.203 177.584 -0.067 0.000 1.234 90 A CA -0.524 51.471 52.037 -0.070 0.000 0.752 90 A CB 1.182 20.146 19.000 -0.060 0.000 1.153 90 A HN 0.691 nan 8.150 nan 0.000 0.458 91 V N 0.500 120.377 119.914 -0.061 0.000 2.370 91 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 91 V C 1.998 178.072 176.094 -0.033 0.000 1.068 91 V CA 3.005 65.270 62.300 -0.059 0.000 1.061 91 V CB -1.520 30.281 31.823 -0.038 0.000 0.656 91 V HN 0.946 nan 8.190 nan 0.000 0.455 92 E N 0.730 120.935 120.200 0.008 0.000 2.333 92 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 92 E C 1.711 178.365 176.600 0.090 0.000 1.007 92 E CA 1.630 58.075 56.400 0.075 0.000 0.845 92 E CB -1.336 28.394 29.700 0.049 0.000 0.766 92 E HN 0.912 nan 8.360 nan 0.000 0.507 93 N N -0.684 118.029 118.700 0.022 0.000 2.398 93 N HA 0.117 4.857 4.740 -0.001 0.000 0.188 93 N C 1.991 177.531 175.510 0.049 0.000 1.122 93 N CA 0.206 53.289 53.050 0.055 0.000 0.866 93 N CB 0.358 38.844 38.487 -0.002 0.000 0.970 93 N HN 0.414 nan 8.380 nan 0.000 0.462 94 G N 0.861 109.601 108.800 -0.100 0.000 2.422 94 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 94 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 94 G C 1.154 175.904 174.900 -0.251 0.000 1.146 94 G CA 0.686 45.643 45.100 -0.238 0.000 0.769 94 G HN 0.431 nan 8.290 nan 0.000 0.547 95 H N -1.130 117.932 119.070 -0.013 0.000 2.421 95 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 95 H C 2.108 177.441 175.328 0.008 0.000 1.087 95 H CA 1.370 57.416 56.048 -0.002 0.000 1.330 95 H CB -0.273 29.504 29.762 0.025 0.000 1.388 95 H HN 0.539 nan 8.280 nan 0.000 0.526 96 Y N 1.991 122.310 120.300 0.032 0.000 2.109 96 Y HA -0.207 4.342 4.550 -0.000 0.000 0.285 96 Y C 2.461 178.331 175.900 -0.049 0.000 1.131 96 Y CA 1.210 59.311 58.100 0.000 0.000 1.121 96 Y CB -0.748 37.703 38.460 -0.014 0.000 0.987 96 Y HN -0.136 nan 8.280 nan 0.000 0.495 97 V N 0.096 119.800 119.914 -0.350 0.000 2.220 97 V HA -0.397 3.723 4.120 -0.001 0.000 0.250 97 V C 2.437 178.265 176.094 -0.442 0.000 1.056 97 V CA 2.342 64.358 62.300 -0.474 0.000 1.016 97 V CB -1.342 30.291 31.823 -0.316 0.000 0.639 97 V HN 0.424 nan 8.190 nan 0.000 0.446 98 V N -0.245 119.447 119.914 -0.370 0.000 2.568 98 V HA -0.280 3.839 4.120 -0.001 0.000 0.253 98 V C 2.407 178.404 176.094 -0.162 0.000 1.072 98 V CA 2.185 64.277 62.300 -0.347 0.000 1.084 98 V CB -0.668 31.020 31.823 -0.224 0.000 0.676 98 V HN 0.683 nan 8.190 nan 0.000 0.469 99 E N 0.600 120.722 120.200 -0.131 0.000 2.072 99 E HA -0.215 4.134 4.350 -0.001 0.000 0.190 99 E C 2.373 178.931 176.600 -0.070 0.000 0.982 99 E CA 1.751 58.125 56.400 -0.043 0.000 0.803 99 E CB -0.108 29.577 29.700 -0.024 0.000 0.755 99 E HN 0.784 nan 8.360 nan 0.000 0.453 100 T N -0.577 113.847 114.554 -0.217 0.000 2.821 100 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 100 T C 2.034 176.708 174.700 -0.044 0.000 1.046 100 T CA 0.941 62.940 62.100 -0.168 0.000 1.139 100 T CB -0.400 68.287 68.868 -0.302 0.000 0.871 100 T HN 0.123 nan 8.240 nan 0.000 0.454 101 L N 0.939 122.119 121.223 -0.071 0.000 2.046 101 L HA 0.018 4.358 4.340 -0.001 0.000 0.208 101 L C 3.396 180.504 176.870 0.397 0.000 1.077 101 L CA 1.404 56.292 54.840 0.080 0.000 0.747 101 L CB -0.982 40.793 42.059 -0.474 0.000 0.896 101 L HN 0.409 nan 8.230 nan 0.000 0.432 102 A N 0.355 123.390 122.820 0.359 0.000 1.855 102 A HA -0.249 4.070 4.320 -0.001 0.000 0.215 102 A C 2.352 180.089 177.584 0.255 0.000 1.191 102 A CA 1.813 54.111 52.037 0.435 0.000 0.613 102 A CB -0.521 18.682 19.000 0.339 0.000 0.829 102 A HN 0.282 nan 8.150 nan 0.000 0.442 103 R N 0.324 120.922 120.500 0.164 0.000 2.094 103 R HA -0.117 4.222 4.340 -0.001 0.000 0.239 103 R C 2.157 178.542 176.300 0.142 0.000 1.137 103 R CA 2.339 58.517 56.100 0.131 0.000 0.943 103 R CB -1.060 29.294 30.300 0.089 0.000 0.850 103 R HN 0.404 nan 8.270 nan 0.000 0.433 104 A N -0.243 122.638 122.820 0.101 0.000 1.902 104 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 104 A C 2.719 180.318 177.584 0.024 0.000 1.181 104 A CA 1.668 53.714 52.037 0.015 0.000 0.623 104 A CB -1.448 17.526 19.000 -0.044 0.000 0.818 104 A HN 0.630 nan 8.150 nan 0.000 0.443 105 C N -0.253 119.150 119.300 0.172 0.000 2.413 105 C HA -0.164 4.295 4.460 -0.001 0.000 0.278 105 C C 2.374 177.355 174.990 -0.015 0.000 1.224 105 C CA 1.736 60.829 59.018 0.125 0.000 1.732 105 C CB -1.384 26.640 27.740 0.472 0.000 2.050 105 C HN 0.673 nan 8.230 nan 0.000 0.463 106 D N 0.120 120.573 120.400 0.088 0.000 2.116 106 D HA -0.053 4.586 4.640 -0.001 0.000 0.193 106 D C 2.346 178.655 176.300 0.015 0.000 0.998 106 D CA 1.818 55.851 54.000 0.055 0.000 0.836 106 D CB -1.028 39.820 40.800 0.080 0.000 0.951 106 D HN 0.674 nan 8.370 nan 0.000 0.449 107 G N -0.016 108.837 108.800 0.088 0.000 2.469 107 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 107 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 107 G C 1.827 176.726 174.900 -0.001 0.000 1.136 107 G CA 1.078 46.244 45.100 0.111 0.000 0.759 107 G HN 0.351 nan 8.290 nan 0.000 0.562 108 C N -0.066 119.165 119.300 -0.114 0.000 2.467 108 C HA 0.253 4.713 4.460 -0.001 0.000 0.279 108 C C 2.828 177.665 174.990 -0.255 0.000 1.347 108 C CA 0.067 58.882 59.018 -0.339 0.000 1.748 108 C CB -0.864 26.229 27.740 -1.079 0.000 1.977 108 C HN 0.423 nan 8.230 nan 0.000 0.501 109 L N 1.402 122.517 121.223 -0.180 0.000 2.201 109 L HA -0.087 4.253 4.340 -0.001 0.000 0.212 109 L C 2.006 178.874 176.870 -0.002 0.000 1.105 109 L CA 1.123 55.968 54.840 0.008 0.000 0.775 109 L CB -0.577 41.521 42.059 0.065 0.000 0.913 109 L HN 0.451 nan 8.230 nan 0.000 0.440 110 N N 0.116 118.790 118.700 -0.044 0.000 2.446 110 N HA -0.008 4.731 4.740 -0.001 0.000 0.179 110 N C 1.451 176.921 175.510 -0.066 0.000 1.054 110 N CA 1.107 54.127 53.050 -0.050 0.000 0.905 110 N CB 0.482 38.927 38.487 -0.070 0.000 0.973 110 N HN 0.391 nan 8.380 nan 0.000 0.448 111 G N 1.275 110.025 108.800 -0.083 0.000 2.131 111 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.223 111 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.223 111 G C 0.646 175.456 174.900 -0.149 0.000 0.990 111 G CA 0.464 45.518 45.100 -0.076 0.000 0.671 111 G HN 0.439 nan 8.290 nan 0.000 0.521 112 E N -1.054 118.979 120.200 -0.278 0.000 2.072 112 E HA 0.166 4.516 4.350 -0.001 0.000 0.190 112 E C 0.207 176.392 176.600 -0.692 0.000 0.982 112 E CA 0.540 56.612 56.400 -0.547 0.000 0.803 112 E CB 0.043 29.241 29.700 -0.838 0.000 0.755 112 E HN 0.461 nan 8.360 nan 0.000 0.453 113 F N -1.422 118.481 119.950 -0.078 0.000 2.546 113 F HA 0.472 4.999 4.527 -0.001 0.000 0.320 113 F C 0.691 176.435 175.800 -0.094 0.000 1.076 113 F CA -0.604 57.336 58.000 -0.100 0.000 0.928 113 F CB 1.687 40.592 39.000 -0.160 0.000 1.189 113 F HN -0.150 nan 8.300 nan 0.000 0.465 114 A N 1.507 124.399 122.820 0.120 0.000 2.169 114 A HA 0.649 4.969 4.320 -0.001 0.000 0.212 114 A C 0.613 178.220 177.584 0.039 0.000 1.153 114 A CA 0.992 53.061 52.037 0.054 0.000 0.756 114 A CB -0.374 18.649 19.000 0.040 0.000 0.813 114 A HN 0.987 nan 8.150 nan 0.000 0.471 115 A N -1.646 121.192 122.820 0.031 0.000 2.583 115 A HA 0.544 4.863 4.320 -0.001 0.000 0.292 115 A C -1.685 175.855 177.584 -0.074 0.000 1.045 115 A CA -0.474 51.562 52.037 -0.002 0.000 0.672 115 A CB 0.257 19.245 19.000 -0.019 0.000 1.283 115 A HN 0.995 nan 8.150 nan 0.000 0.419 116 L N 1.394 122.576 121.223 -0.069 0.000 2.325 116 L HA 0.865 5.204 4.340 -0.001 0.000 0.281 116 L C -1.665 175.138 176.870 -0.111 0.000 1.004 116 L CA -0.346 54.409 54.840 -0.141 0.000 0.823 116 L CB 1.143 43.093 42.059 -0.182 0.000 1.236 116 L HN 0.493 nan 8.230 nan 0.000 0.415 117 I N 4.204 124.711 120.570 -0.104 0.000 2.382 117 I HA 0.445 4.615 4.170 -0.001 0.000 0.285 117 I C 0.199 176.291 176.117 -0.043 0.000 1.007 117 I CA -0.187 61.072 61.300 -0.068 0.000 1.142 117 I CB 1.847 39.850 38.000 0.006 0.000 1.289 117 I HN 0.703 nan 8.210 nan 0.000 0.453 118 T N 2.117 116.601 114.554 -0.116 0.000 2.875 118 T HA 0.824 5.173 4.350 -0.001 0.000 0.284 118 T C 0.407 174.947 174.700 -0.268 0.000 0.995 118 T CA -0.716 61.358 62.100 -0.044 0.000 1.060 118 T CB 1.572 70.506 68.868 0.109 0.000 0.967 118 T HN 0.640 nan 8.240 nan 0.000 0.476 119 G N 2.021 110.763 108.800 -0.096 0.000 2.532 119 G HA2 0.685 4.644 3.960 -0.001 0.000 0.291 119 G HA3 0.685 4.644 3.960 -0.001 0.000 0.291 119 G C -2.665 172.225 174.900 -0.015 0.000 1.349 119 G CA -1.870 43.125 45.100 -0.175 0.000 1.038 119 G HN 0.734 nan 8.290 nan 0.000 0.518 120 P HA 0.332 nan 4.420 nan 0.000 0.279 120 P C -0.358 176.934 177.300 -0.013 0.000 1.239 120 P CA -0.128 62.988 63.100 0.027 0.000 0.789 120 P CB 1.578 33.332 31.700 0.090 0.000 0.933 121 V N 0.299 120.146 119.914 -0.113 0.000 2.914 121 V HA 0.526 4.645 4.120 -0.001 0.000 0.314 121 V C -0.611 175.428 176.094 -0.091 0.000 1.084 121 V CA -0.804 61.377 62.300 -0.198 0.000 0.963 121 V CB 2.048 33.559 31.823 -0.519 0.000 1.025 121 V HN 0.655 nan 8.190 nan 0.000 0.432 122 H N 2.781 121.740 119.070 -0.184 0.000 2.556 122 H HA 0.416 4.971 4.556 -0.001 0.000 0.310 122 H C 0.592 175.807 175.328 -0.187 0.000 1.057 122 H CA -0.101 55.872 56.048 -0.125 0.000 1.264 122 H CB 1.972 31.679 29.762 -0.092 0.000 1.404 122 H HN 1.017 nan 8.280 nan 0.000 0.462 123 K N 3.287 123.601 120.400 -0.144 0.000 2.025 123 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 123 K C 1.780 178.401 176.600 0.035 0.000 1.049 123 K CA 1.252 57.527 56.287 -0.021 0.000 0.933 123 K CB -0.316 32.262 32.500 0.130 0.000 0.714 123 K HN 0.802 nan 8.250 nan 0.000 0.438 124 G N 1.478 110.309 108.800 0.052 0.000 2.672 124 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.218 124 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.218 124 G C 1.490 176.485 174.900 0.158 0.000 1.238 124 G CA 1.322 46.538 45.100 0.192 0.000 0.791 124 G HN 0.293 nan 8.290 nan 0.000 0.606 125 V N 1.280 121.302 119.914 0.180 0.000 2.317 125 V HA -0.234 3.885 4.120 -0.001 0.000 0.251 125 V C 2.820 178.856 176.094 -0.096 0.000 1.065 125 V CA 2.348 64.618 62.300 -0.051 0.000 1.049 125 V CB -0.375 31.339 31.823 -0.181 0.000 0.651 125 V HN 0.496 nan 8.190 nan 0.000 0.450 126 I N 0.339 120.820 120.570 -0.148 0.000 2.208 126 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 126 I C 2.296 178.332 176.117 -0.135 0.000 1.097 126 I CA 2.492 63.636 61.300 -0.260 0.000 1.363 126 I CB -0.741 36.933 38.000 -0.542 0.000 1.051 126 I HN 0.489 nan 8.210 nan 0.000 0.413 127 N N 0.743 119.421 118.700 -0.036 0.000 2.058 127 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 127 N C 1.208 176.716 175.510 -0.004 0.000 1.037 127 N CA 1.384 54.445 53.050 0.019 0.000 0.848 127 N CB -0.138 38.380 38.487 0.052 0.000 1.021 127 N HN 0.274 nan 8.380 nan 0.000 0.422 128 D N 0.454 120.847 120.400 -0.011 0.000 2.354 128 D HA -0.084 4.555 4.640 -0.001 0.000 0.216 128 D C 1.060 177.346 176.300 -0.024 0.000 0.970 128 D CA 0.442 54.435 54.000 -0.012 0.000 0.905 128 D CB -0.145 40.648 40.800 -0.012 0.000 0.903 128 D HN 0.313 nan 8.370 nan 0.000 0.508 129 A N -0.600 122.179 122.820 -0.069 0.000 2.345 129 A HA 0.500 4.819 4.320 -0.001 0.000 0.225 129 A C 1.647 179.226 177.584 -0.007 0.000 1.243 129 A CA 0.560 52.550 52.037 -0.080 0.000 0.875 129 A CB -0.082 18.724 19.000 -0.322 0.000 0.929 129 A HN 0.176 nan 8.150 nan 0.000 0.502 130 G N -0.503 108.301 108.800 0.006 0.000 2.137 130 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.237 130 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.237 130 G C -0.053 174.881 174.900 0.058 0.000 1.002 130 G CA 0.286 45.415 45.100 0.048 0.000 0.702 130 G HN 0.468 nan 8.290 nan 0.000 0.515 131 I N 1.047 121.627 120.570 0.017 0.000 2.330 131 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 131 I C -2.129 174.051 176.117 0.106 0.000 1.001 131 I CA -2.434 58.897 61.300 0.051 0.000 1.193 131 I CB 1.945 39.932 38.000 -0.022 0.000 1.345 131 I HN -0.177 nan 8.210 nan 0.000 0.461 132 P HA -0.012 nan 4.420 nan 0.000 0.259 132 P C -0.872 176.559 177.300 0.218 0.000 1.211 132 P CA 0.415 63.594 63.100 0.131 0.000 0.810 132 P CB -0.158 31.598 31.700 0.094 0.000 0.815 133 F N 3.515 123.477 119.950 0.020 0.000 2.691 133 F HA 0.163 4.689 4.527 -0.001 0.000 0.371 133 F C 1.402 177.211 175.800 0.016 0.000 1.159 133 F CA -0.335 57.677 58.000 0.020 0.000 1.174 133 F CB 0.541 39.524 39.000 -0.028 0.000 1.419 133 F HN 0.162 nan 8.300 nan 0.000 0.514 134 T N 0.254 114.679 114.554 -0.216 0.000 2.759 134 T HA 0.337 4.686 4.350 -0.001 0.000 0.269 134 T C 0.959 175.498 174.700 -0.268 0.000 1.042 134 T CA 0.962 62.958 62.100 -0.174 0.000 1.140 134 T CB -0.283 68.502 68.868 -0.137 0.000 0.864 134 T HN 0.778 nan 8.240 nan 0.000 0.455 135 G N -1.543 106.851 108.800 -0.677 0.000 2.355 135 G HA2 0.361 4.320 3.960 -0.001 0.000 0.296 135 G HA3 0.361 4.320 3.960 -0.001 0.000 0.296 135 G C -0.101 174.358 174.900 -0.735 0.000 1.507 135 G CA -0.138 44.649 45.100 -0.521 0.000 0.823 135 G HN 0.222 nan 8.290 nan 0.000 0.569 136 H N -0.649 118.291 119.070 -0.215 0.000 2.319 136 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 136 H C 2.703 177.982 175.328 -0.081 0.000 1.092 136 H CA 2.543 58.601 56.048 0.016 0.000 1.302 136 H CB 0.367 30.231 29.762 0.171 0.000 1.373 136 H HN 0.563 nan 8.280 nan 0.000 0.497 137 T N -1.143 113.456 114.554 0.076 0.000 3.043 137 T HA -0.050 4.300 4.350 -0.001 0.000 0.263 137 T C 1.546 176.289 174.700 0.070 0.000 1.094 137 T CA 1.178 63.356 62.100 0.130 0.000 1.127 137 T CB 0.046 68.958 68.868 0.073 0.000 0.905 137 T HN 0.377 nan 8.240 nan 0.000 0.490 138 E N 0.426 120.595 120.200 -0.051 0.000 2.152 138 E HA 0.116 4.465 4.350 -0.001 0.000 0.192 138 E C 1.472 178.011 176.600 -0.103 0.000 0.983 138 E CA 0.715 57.066 56.400 -0.081 0.000 0.818 138 E CB -0.532 29.091 29.700 -0.127 0.000 0.758 138 E HN 0.659 nan 8.360 nan 0.000 0.467 139 F N 0.287 120.025 119.950 -0.354 0.000 2.126 139 F HA -0.231 4.296 4.527 -0.001 0.000 0.299 139 F C 1.416 177.099 175.800 -0.195 0.000 1.096 139 F CA 1.355 59.147 58.000 -0.347 0.000 1.255 139 F CB -0.079 38.639 39.000 -0.470 0.000 0.997 139 F HN -0.045 nan 8.300 nan 0.000 0.479 140 F N 0.834 120.865 119.950 0.134 0.000 2.259 140 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 140 F C 2.515 178.269 175.800 -0.077 0.000 1.088 140 F CA 1.311 59.343 58.000 0.054 0.000 1.358 140 F CB -1.268 37.825 39.000 0.155 0.000 1.040 140 F HN 0.106 nan 8.300 nan 0.000 0.505 141 E N 0.620 120.867 120.200 0.079 0.000 2.058 141 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 141 E C 2.209 178.780 176.600 -0.049 0.000 0.997 141 E CA 1.649 58.045 56.400 -0.007 0.000 0.801 141 E CB -0.154 29.532 29.700 -0.025 0.000 0.746 141 E HN 0.551 nan 8.360 nan 0.000 0.450 142 E N 0.328 120.466 120.200 -0.104 0.000 2.007 142 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 142 E C 2.322 178.837 176.600 -0.141 0.000 0.999 142 E CA 0.960 57.281 56.400 -0.132 0.000 0.811 142 E CB -0.055 29.540 29.700 -0.175 0.000 0.762 142 E HN 0.135 nan 8.360 nan 0.000 0.450 143 R N -0.033 120.318 120.500 -0.249 0.000 2.154 143 R HA -0.135 4.204 4.340 -0.001 0.000 0.248 143 R C 2.350 178.629 176.300 -0.034 0.000 1.155 143 R CA 1.681 57.673 56.100 -0.181 0.000 0.979 143 R CB -0.204 29.934 30.300 -0.269 0.000 0.869 143 R HN 0.255 nan 8.270 nan 0.000 0.452 144 S N -0.586 115.123 115.700 0.015 0.000 2.556 144 S HA 0.058 4.527 4.470 -0.001 0.000 0.216 144 S C 0.133 174.740 174.600 0.012 0.000 0.970 144 S CA -0.314 57.919 58.200 0.056 0.000 0.912 144 S CB 0.564 63.833 63.200 0.115 0.000 0.790 144 S HN 0.174 nan 8.310 nan 0.000 0.504 145 Q N 0.536 120.326 119.800 -0.016 0.000 2.451 145 Q HA -0.139 4.201 4.340 -0.001 0.000 0.305 145 Q C 0.129 176.115 176.000 -0.024 0.000 1.345 145 Q CA 0.864 56.653 55.803 -0.022 0.000 0.854 145 Q CB -2.480 26.250 28.738 -0.014 0.000 1.162 145 Q HN 0.823 nan 8.270 nan 0.000 0.440 146 A N 0.143 122.944 122.820 -0.032 0.000 2.401 146 A HA 0.320 4.640 4.320 -0.001 0.000 0.259 146 A C 1.153 178.714 177.584 -0.039 0.000 1.103 146 A CA 0.316 52.328 52.037 -0.043 0.000 0.789 146 A CB 0.671 19.635 19.000 -0.059 0.000 1.035 146 A HN 0.396 nan 8.150 nan 0.000 0.491 147 K N 0.592 120.968 120.400 -0.039 0.000 2.025 147 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 147 K C 0.400 176.982 176.600 -0.030 0.000 1.049 147 K CA 1.688 57.955 56.287 -0.032 0.000 0.933 147 K CB -0.054 32.427 32.500 -0.031 0.000 0.714 147 K HN 0.594 nan 8.250 nan 0.000 0.438 148 K N 0.111 120.491 120.400 -0.033 0.000 2.543 148 K HA 0.213 4.532 4.320 -0.001 0.000 0.255 148 K C -1.616 174.963 176.600 -0.034 0.000 0.934 148 K CA -0.797 55.474 56.287 -0.028 0.000 0.810 148 K CB 2.154 34.644 32.500 -0.016 0.000 1.315 148 K HN 0.002 nan 8.250 nan 0.000 0.433 149 V N 1.044 120.939 119.914 -0.032 0.000 2.581 149 V HA 0.861 4.980 4.120 -0.001 0.000 0.303 149 V C -0.544 175.535 176.094 -0.026 0.000 1.041 149 V CA -0.597 61.681 62.300 -0.036 0.000 0.907 149 V CB 1.524 33.324 31.823 -0.039 0.000 0.994 149 V HN 0.464 nan 8.190 nan 0.000 0.442 154 A N 1.854 124.688 122.820 0.024 0.000 2.469 154 A HA 0.913 5.232 4.320 -0.001 0.000 0.299 154 A C 0.057 177.666 177.584 0.041 0.000 1.098 154 A CA 0.144 52.202 52.037 0.036 0.000 0.737 154 A CB 1.958 20.999 19.000 0.068 0.000 1.312 154 A HN 0.781 nan 8.150 nan 0.000 0.414 155 T N -3.069 111.511 114.554 0.043 0.000 3.884 155 T HA 0.530 4.880 4.350 -0.001 0.000 0.284 155 T C 0.572 175.302 174.700 0.051 0.000 0.961 155 T CA 1.546 63.674 62.100 0.046 0.000 1.071 155 T CB -0.201 68.689 68.868 0.036 0.000 1.121 155 T HN 2.414 nan 8.240 nan 0.000 0.496 156 E N -1.063 119.173 120.200 0.060 0.000 4.145 156 E HA -0.370 3.979 4.350 -0.001 0.000 0.296 156 E C 0.961 177.589 176.600 0.047 0.000 0.666 156 E CA 3.065 59.501 56.400 0.060 0.000 1.214 156 E CB -2.344 27.392 29.700 0.060 0.000 1.679 156 E HN 1.363 nan 8.360 nan 0.000 0.406 157 E N -1.659 118.566 120.200 0.042 0.000 2.421 157 E HA 0.692 5.041 4.350 -0.001 0.000 0.209 157 E C 0.940 177.563 176.600 0.039 0.000 0.871 157 E CA 1.079 57.503 56.400 0.039 0.000 1.064 157 E CB 0.916 30.641 29.700 0.041 0.000 1.075 157 E HN 1.512 nan 8.360 nan 0.000 0.513 158 L N 0.372 121.619 121.223 0.039 0.000 2.466 158 L HA 0.679 5.018 4.340 -0.001 0.000 0.258 158 L C -1.644 175.239 176.870 0.022 0.000 0.973 158 L CA -0.891 53.974 54.840 0.042 0.000 0.826 158 L CB 2.499 44.604 42.059 0.076 0.000 1.372 158 L HN 0.122 nan 8.230 nan 0.000 0.409 159 R N 3.526 124.025 120.500 -0.001 0.000 2.513 159 R HA 0.808 5.148 4.340 -0.001 0.000 0.301 159 R C -1.654 174.635 176.300 -0.019 0.000 0.968 159 R CA -0.919 55.159 56.100 -0.037 0.000 0.872 159 R CB 2.315 32.532 30.300 -0.137 0.000 1.177 159 R HN 0.400 nan 8.270 nan 0.000 0.444 160 V N 2.112 122.022 119.914 -0.007 0.000 2.483 160 V HA 0.560 4.679 4.120 -0.001 0.000 0.297 160 V C -0.284 175.793 176.094 -0.027 0.000 1.027 160 V CA -0.791 61.512 62.300 0.005 0.000 0.855 160 V CB 1.678 33.528 31.823 0.046 0.000 0.995 160 V HN 0.934 nan 8.190 nan 0.000 0.424 161 A N 6.024 128.821 122.820 -0.038 0.000 2.312 161 A HA 0.934 5.253 4.320 -0.001 0.000 0.328 161 A C -0.798 176.763 177.584 -0.039 0.000 1.158 161 A CA -0.551 51.463 52.037 -0.039 0.000 0.821 161 A CB 0.862 19.837 19.000 -0.041 0.000 1.170 161 A HN 0.798 nan 8.150 nan 0.000 0.490 162 L N 1.758 122.960 121.223 -0.036 0.000 2.322 162 L HA 0.511 4.851 4.340 -0.001 0.000 0.281 162 L C 1.202 178.067 176.870 -0.009 0.000 1.014 162 L CA -0.629 54.194 54.840 -0.029 0.000 0.815 162 L CB 1.921 43.960 42.059 -0.034 0.000 1.247 162 L HN 0.874 nan 8.230 nan 0.000 0.421 163 A N 1.825 124.649 122.820 0.007 0.000 2.016 163 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 163 A C 0.903 178.507 177.584 0.034 0.000 1.162 163 A CA 1.278 53.327 52.037 0.020 0.000 0.662 163 A CB -0.151 18.866 19.000 0.028 0.000 0.812 163 A HN 0.721 nan 8.150 nan 0.000 0.450 164 T N -3.360 111.228 114.554 0.058 0.000 3.109 164 T HA 0.471 4.820 4.350 -0.001 0.000 0.311 164 T C 0.257 175.008 174.700 0.084 0.000 1.011 164 T CA 0.170 62.311 62.100 0.067 0.000 1.026 164 T CB 1.377 70.304 68.868 0.099 0.000 1.047 164 T HN 0.357 nan 8.240 nan 0.000 0.448 165 T N 0.519 115.086 114.554 0.021 0.000 3.440 165 T HA 0.205 4.554 4.350 -0.001 0.000 0.209 165 T C 0.487 175.218 174.700 0.051 0.000 0.906 165 T CA 0.113 62.204 62.100 -0.016 0.000 1.757 165 T CB -0.826 67.872 68.868 -0.284 0.000 1.568 165 T HN 0.806 nan 8.240 nan 0.000 0.454 166 H N 1.320 120.425 119.070 0.059 0.000 2.908 166 H HA 0.613 5.169 4.556 -0.001 0.000 0.269 166 H C -1.200 174.121 175.328 -0.012 0.000 1.303 166 H CA -0.893 55.144 56.048 -0.018 0.000 1.341 166 H CB 0.127 29.869 29.762 -0.035 0.000 1.519 166 H HN 0.081 nan 8.280 nan 0.000 0.505 167 L N 3.920 125.206 121.223 0.106 0.000 2.424 167 L HA 0.398 4.737 4.340 -0.001 0.000 0.258 167 L C -2.205 174.676 176.870 0.018 0.000 0.995 167 L CA -2.221 52.649 54.840 0.049 0.000 0.821 167 L CB 1.864 43.949 42.059 0.043 0.000 1.383 167 L HN 0.410 nan 8.230 nan 0.000 0.410 168 P HA 0.157 nan 4.420 nan 0.000 0.272 168 P C 0.818 178.094 177.300 -0.041 0.000 1.223 168 P CA -0.548 62.538 63.100 -0.023 0.000 0.784 168 P CB 0.613 32.299 31.700 -0.025 0.000 0.923 169 L N 3.316 124.503 121.223 -0.060 0.000 2.081 169 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 169 L C 1.968 178.766 176.870 -0.119 0.000 1.080 169 L CA 2.128 56.898 54.840 -0.117 0.000 0.754 169 L CB -0.707 41.285 42.059 -0.111 0.000 0.893 169 L HN 0.487 nan 8.230 nan 0.000 0.433 170 R N -1.347 119.108 120.500 -0.076 0.000 2.235 170 R HA -0.096 4.244 4.340 -0.001 0.000 0.213 170 R C 1.058 177.326 176.300 -0.054 0.000 1.059 170 R CA 1.339 57.401 56.100 -0.064 0.000 0.997 170 R CB -0.367 29.906 30.300 -0.044 0.000 0.884 170 R HN 0.257 nan 8.270 nan 0.000 0.462 171 D N 0.731 121.103 120.400 -0.046 0.000 2.354 171 D HA 0.107 4.746 4.640 -0.001 0.000 0.209 171 D C 1.749 178.032 176.300 -0.029 0.000 1.015 171 D CA 0.284 54.266 54.000 -0.030 0.000 0.867 171 D CB 0.126 40.916 40.800 -0.016 0.000 0.933 171 D HN 0.267 nan 8.370 nan 0.000 0.520 172 I N 1.507 122.045 120.570 -0.053 0.000 2.099 172 I HA -0.289 3.880 4.170 -0.001 0.000 0.239 172 I C 2.578 178.680 176.117 -0.024 0.000 1.066 172 I CA 1.227 62.503 61.300 -0.041 0.000 1.324 172 I CB -0.430 37.498 38.000 -0.120 0.000 1.037 172 I HN -0.069 nan 8.210 nan 0.000 0.401 173 A N 0.954 123.747 122.820 -0.046 0.000 1.894 173 A HA -0.334 3.985 4.320 -0.001 0.000 0.220 173 A C 1.941 179.521 177.584 -0.007 0.000 1.237 173 A CA 2.701 54.724 52.037 -0.023 0.000 0.660 173 A CB -0.966 18.015 19.000 -0.032 0.000 0.835 173 A HN 0.476 nan 8.150 nan 0.000 0.461 174 D N -0.550 119.843 120.400 -0.011 0.000 2.269 174 D HA 0.114 4.753 4.640 -0.001 0.000 0.208 174 D C 2.045 178.346 176.300 0.002 0.000 0.963 174 D CA 1.141 55.138 54.000 -0.005 0.000 0.864 174 D CB -0.332 40.463 40.800 -0.008 0.000 0.936 174 D HN 0.497 nan 8.370 nan 0.000 0.505 175 A N 0.529 123.352 122.820 0.004 0.000 1.968 175 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 175 A C 1.149 178.745 177.584 0.020 0.000 1.169 175 A CA 0.335 52.380 52.037 0.012 0.000 0.638 175 A CB -0.246 18.764 19.000 0.017 0.000 0.812 175 A HN 0.102 nan 8.150 nan 0.000 0.446 176 I N 2.351 122.937 120.570 0.026 0.000 2.260 176 I HA 0.135 4.304 4.170 -0.001 0.000 0.297 176 I C 0.756 176.888 176.117 0.024 0.000 1.143 176 I CA 0.318 61.637 61.300 0.032 0.000 1.271 176 I CB 0.223 38.250 38.000 0.045 0.000 1.461 176 I HN 0.239 nan 8.210 nan 0.000 0.530 177 T N 2.784 117.351 114.554 0.021 0.000 2.934 177 T HA 0.434 4.783 4.350 -0.001 0.000 0.283 177 T C -1.821 172.893 174.700 0.025 0.000 1.005 177 T CA -2.002 60.108 62.100 0.017 0.000 1.041 177 T CB 1.624 70.497 68.868 0.009 0.000 1.042 177 T HN 0.139 nan 8.240 nan 0.000 0.505 178 P HA -0.113 nan 4.420 nan 0.000 0.216 178 P C 1.688 179.019 177.300 0.051 0.000 1.153 178 P CA 1.703 64.824 63.100 0.035 0.000 0.858 178 P CB -0.272 31.438 31.700 0.017 0.000 0.789 179 A N -0.744 122.085 122.820 0.016 0.000 1.908 179 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 179 A C 2.240 179.849 177.584 0.042 0.000 1.181 179 A CA 1.638 53.677 52.037 0.003 0.000 0.627 179 A CB -1.656 17.332 19.000 -0.020 0.000 0.818 179 A HN 0.218 nan 8.150 nan 0.000 0.445 180 L N -1.038 120.207 121.223 0.037 0.000 2.023 180 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 180 L C 2.446 179.349 176.870 0.054 0.000 1.073 180 L CA 1.463 56.326 54.840 0.038 0.000 0.745 180 L CB -0.235 41.840 42.059 0.027 0.000 0.900 180 L HN 0.445 nan 8.230 nan 0.000 0.435 181 L N -0.513 120.744 121.223 0.057 0.000 2.042 181 L HA -0.297 4.042 4.340 -0.001 0.000 0.210 181 L C 2.815 179.725 176.870 0.067 0.000 1.076 181 L CA 1.624 56.495 54.840 0.051 0.000 0.749 181 L CB -0.652 41.434 42.059 0.045 0.000 0.893 181 L HN 0.523 nan 8.230 nan 0.000 0.432 182 H N -0.057 119.009 119.070 -0.005 0.000 2.321 182 H HA -0.247 4.308 4.556 -0.001 0.000 0.300 182 H C 2.062 177.386 175.328 -0.007 0.000 1.087 182 H CA 2.236 58.278 56.048 -0.009 0.000 1.319 182 H CB 0.143 29.898 29.762 -0.012 0.000 1.379 182 H HN 0.473 nan 8.280 nan 0.000 0.501 183 E N -0.066 120.258 120.200 0.208 0.000 2.051 183 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 183 E C 2.499 179.124 176.600 0.042 0.000 0.991 183 E CA 1.242 57.720 56.400 0.130 0.000 0.799 183 E CB 0.188 29.941 29.700 0.088 0.000 0.748 183 E HN 0.247 nan 8.360 nan 0.000 0.449 184 V N 1.451 121.383 119.914 0.030 0.000 2.233 184 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 184 V C 2.421 178.516 176.094 0.002 0.000 1.050 184 V CA 1.980 64.288 62.300 0.012 0.000 1.010 184 V CB -0.457 31.373 31.823 0.011 0.000 0.637 184 V HN 0.357 nan 8.190 nan 0.000 0.444 185 I N 0.280 120.837 120.570 -0.020 0.000 2.264 185 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 185 I C 2.626 178.735 176.117 -0.014 0.000 1.111 185 I CA 1.474 62.756 61.300 -0.030 0.000 1.382 185 I CB -0.608 37.349 38.000 -0.071 0.000 1.060 185 I HN 0.321 nan 8.210 nan 0.000 0.418 186 A N 1.134 123.918 122.820 -0.060 0.000 1.858 186 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 186 A C 2.315 179.947 177.584 0.081 0.000 1.190 186 A CA 1.531 53.550 52.037 -0.029 0.000 0.617 186 A CB -0.790 18.172 19.000 -0.064 0.000 0.827 186 A HN 0.356 nan 8.150 nan 0.000 0.443 187 I N -0.826 119.777 120.570 0.055 0.000 2.179 187 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 187 I C 2.477 178.670 176.117 0.127 0.000 1.088 187 I CA 1.372 62.718 61.300 0.078 0.000 1.357 187 I CB -0.324 37.692 38.000 0.027 0.000 1.051 187 I HN 0.420 nan 8.210 nan 0.000 0.409 188 L N 0.530 121.803 121.223 0.083 0.000 1.990 188 L HA -0.315 4.024 4.340 -0.001 0.000 0.213 188 L C 2.695 179.610 176.870 0.075 0.000 1.072 188 L CA 2.102 56.979 54.840 0.061 0.000 0.755 188 L CB -1.137 40.932 42.059 0.018 0.000 0.889 188 L HN 0.311 nan 8.230 nan 0.000 0.432 189 H N -1.607 117.472 119.070 0.015 0.000 2.353 189 H HA -0.243 4.313 4.556 -0.001 0.000 0.300 189 H C 2.261 177.613 175.328 0.041 0.000 1.090 189 H CA 2.201 58.254 56.048 0.007 0.000 1.327 189 H CB -0.075 29.681 29.762 -0.009 0.000 1.383 189 H HN 0.687 nan 8.280 nan 0.000 0.508 190 H N 0.303 119.468 119.070 0.157 0.000 2.290 190 H HA -0.113 4.442 4.556 -0.001 0.000 0.298 190 H C 1.666 177.031 175.328 0.061 0.000 1.087 190 H CA 2.351 58.467 56.048 0.113 0.000 1.291 190 H CB -0.042 29.769 29.762 0.083 0.000 1.369 190 H HN 0.313 nan 8.280 nan 0.000 0.492 191 D N -0.105 120.397 120.400 0.169 0.000 2.178 191 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 191 D C 2.263 178.710 176.300 0.245 0.000 0.974 191 D CA 0.711 54.812 54.000 0.168 0.000 0.841 191 D CB -0.183 40.757 40.800 0.234 0.000 0.953 191 D HN 0.392 nan 8.370 nan 0.000 0.478 192 L N -0.004 121.301 121.223 0.137 0.000 2.191 192 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 192 L C 2.435 179.348 176.870 0.072 0.000 1.103 192 L CA 0.927 55.818 54.840 0.086 0.000 0.769 192 L CB -0.102 41.836 42.059 -0.202 0.000 0.908 192 L HN -0.015 nan 8.230 nan 0.000 0.438 193 R N -0.417 120.045 120.500 -0.063 0.000 2.075 193 R HA -0.089 4.250 4.340 -0.001 0.000 0.220 193 R C 2.310 178.559 176.300 -0.085 0.000 1.118 193 R CA 1.561 57.599 56.100 -0.103 0.000 0.986 193 R CB -0.020 30.172 30.300 -0.179 0.000 0.884 193 R HN 0.359 nan 8.270 nan 0.000 0.439 194 T N -2.179 112.285 114.554 -0.149 0.000 3.057 194 T HA 0.171 4.520 4.350 -0.001 0.000 0.254 194 T C 1.487 176.147 174.700 -0.066 0.000 1.094 194 T CA 0.372 62.396 62.100 -0.127 0.000 1.088 194 T CB 0.246 68.986 68.868 -0.213 0.000 0.934 194 T HN 0.166 nan 8.240 nan 0.000 0.497 195 K N -0.639 119.731 120.400 -0.050 0.000 2.350 195 K HA 0.322 4.642 4.320 -0.001 0.000 0.196 195 K C 0.866 177.250 176.600 -0.360 0.000 1.084 195 K CA 0.273 56.435 56.287 -0.208 0.000 0.967 195 K CB 0.309 32.630 32.500 -0.298 0.000 0.950 195 K HN 0.323 nan 8.250 nan 0.000 0.512 196 F N 0.100 120.023 119.950 -0.045 0.000 2.717 196 F HA 0.254 4.780 4.527 -0.001 0.000 0.297 196 F C 1.197 176.974 175.800 -0.038 0.000 1.113 196 F CA 0.235 58.213 58.000 -0.036 0.000 1.319 196 F CB 0.815 39.790 39.000 -0.042 0.000 1.097 196 F HN 0.112 nan 8.300 nan 0.000 0.595 197 G N 1.681 110.546 108.800 0.109 0.000 2.160 197 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.244 197 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.244 197 G C 0.069 174.988 174.900 0.031 0.000 1.022 197 G CA -0.132 44.994 45.100 0.043 0.000 0.741 197 G HN 0.340 nan 8.290 nan 0.000 0.508 198 I N 1.579 122.164 120.570 0.024 0.000 2.276 198 I HA 0.492 4.661 4.170 -0.001 0.000 0.290 198 I C 1.119 177.202 176.117 -0.057 0.000 1.109 198 I CA -0.323 60.965 61.300 -0.020 0.000 1.229 198 I CB 0.843 38.813 38.000 -0.049 0.000 1.452 198 I HN 0.342 nan 8.210 nan 0.000 0.497 199 A N 4.924 127.722 122.820 -0.037 0.000 2.511 199 A HA 0.448 4.767 4.320 -0.001 0.000 0.242 199 A C 1.146 178.707 177.584 -0.038 0.000 1.069 199 A CA 0.669 52.685 52.037 -0.035 0.000 0.763 199 A CB -0.079 18.912 19.000 -0.014 0.000 1.001 199 A HN 1.049 nan 8.150 nan 0.000 0.498 200 E N 0.044 120.226 120.200 -0.031 0.000 2.298 200 E HA -0.097 4.253 4.350 -0.001 0.000 0.235 200 E C -2.376 174.195 176.600 -0.048 0.000 1.167 200 E CA 0.713 57.109 56.400 -0.008 0.000 0.708 200 E CB -3.101 26.601 29.700 0.003 0.000 1.236 200 E HN 0.736 nan 8.360 nan 0.000 0.386 201 P HA 0.332 nan 4.420 nan 0.000 0.266 201 P C 0.035 177.290 177.300 -0.075 0.000 1.195 201 P CA 0.169 63.163 63.100 -0.176 0.000 0.768 201 P CB 0.564 32.031 31.700 -0.388 0.000 0.838 202 R N 2.923 123.384 120.500 -0.065 0.000 2.387 202 R HA 0.604 4.944 4.340 -0.001 0.000 0.314 202 R C -0.343 175.929 176.300 -0.046 0.000 0.958 202 R CA -0.520 55.561 56.100 -0.031 0.000 0.846 202 R CB 1.168 31.454 30.300 -0.024 0.000 1.147 202 R HN 0.463 nan 8.270 nan 0.000 0.447 203 I N 4.156 124.709 120.570 -0.028 0.000 2.465 203 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 203 I C -0.483 175.596 176.117 -0.062 0.000 1.014 203 I CA -0.880 60.390 61.300 -0.049 0.000 1.093 203 I CB 1.837 39.820 38.000 -0.029 0.000 1.267 203 I HN 0.347 nan 8.210 nan 0.000 0.431 204 L N 6.375 127.539 121.223 -0.099 0.000 2.282 204 L HA 0.548 4.888 4.340 -0.001 0.000 0.288 204 L C -0.656 176.119 176.870 -0.158 0.000 1.033 204 L CA -0.846 53.908 54.840 -0.144 0.000 0.807 204 L CB 1.730 43.668 42.059 -0.202 0.000 1.209 204 L HN 0.293 nan 8.230 nan 0.000 0.423 205 V N 1.910 121.736 119.914 -0.148 0.000 2.448 205 V HA 0.302 4.421 4.120 -0.001 0.000 0.295 205 V C 0.069 176.075 176.094 -0.147 0.000 1.025 205 V CA -0.754 61.471 62.300 -0.126 0.000 0.859 205 V CB 1.652 33.427 31.823 -0.081 0.000 0.988 205 V HN 0.830 nan 8.190 nan 0.000 0.431 206 C N 3.901 123.114 119.300 -0.144 0.000 2.605 206 C HA 0.628 5.088 4.460 -0.001 0.000 0.404 206 C C 1.404 176.352 174.990 -0.070 0.000 1.284 206 C CA -0.196 58.741 59.018 -0.134 0.000 2.199 206 C CB 0.350 28.010 27.740 -0.134 0.000 2.647 206 C HN 1.080 nan 8.230 nan 0.000 0.604 207 G N 0.583 109.354 108.800 -0.048 0.000 2.616 207 G HA2 0.394 4.353 3.960 -0.001 0.000 0.268 207 G HA3 0.394 4.353 3.960 -0.001 0.000 0.268 207 G C 0.494 175.415 174.900 0.036 0.000 1.213 207 G CA -0.396 44.701 45.100 -0.005 0.000 0.926 207 G HN 0.741 nan 8.290 nan 0.000 0.523 208 L N -0.647 120.617 121.223 0.067 0.000 2.202 208 L HA 0.277 4.616 4.340 -0.001 0.000 0.205 208 L C 0.957 177.916 176.870 0.149 0.000 1.083 208 L CA 0.543 55.464 54.840 0.136 0.000 0.790 208 L CB -0.393 41.725 42.059 0.098 0.000 0.942 208 L HN 0.384 nan 8.230 nan 0.000 0.452 209 N N 0.814 119.563 118.700 0.082 0.000 2.482 209 N HA 0.327 5.067 4.740 -0.001 0.000 0.279 209 N C -2.557 172.980 175.510 0.044 0.000 1.182 209 N CA -1.527 51.558 53.050 0.058 0.000 0.969 209 N CB 0.341 38.849 38.487 0.036 0.000 1.201 209 N HN 0.031 nan 8.380 nan 0.000 0.523 210 P HA 0.052 nan 4.420 nan 0.000 0.271 210 P C -0.698 176.581 177.300 -0.034 0.000 1.216 210 P CA 0.600 63.645 63.100 -0.093 0.000 0.776 210 P CB 0.201 31.774 31.700 -0.211 0.000 0.881 211 H N 1.371 120.451 119.070 0.015 0.000 2.899 211 H HA -0.180 4.376 4.556 -0.001 0.000 0.282 211 H C 0.766 176.093 175.328 -0.001 0.000 1.198 211 H CA -0.042 56.009 56.048 0.005 0.000 1.140 211 H CB -2.019 27.748 29.762 0.009 0.000 1.317 211 H HN 0.700 nan 8.280 nan 0.000 0.375 212 A N -0.806 122.073 122.820 0.099 0.000 2.624 212 A HA -0.172 4.147 4.320 -0.001 0.000 0.302 212 A C 2.043 179.657 177.584 0.050 0.000 1.504 212 A CA 2.112 54.178 52.037 0.049 0.000 0.804 212 A CB -1.792 17.217 19.000 0.014 0.000 1.020 212 A HN 1.944 nan 8.150 nan 0.000 0.444 213 G N -1.596 107.242 108.800 0.064 0.000 2.299 213 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.237 213 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.237 213 G C 0.252 175.188 174.900 0.060 0.000 1.027 213 G CA 0.974 46.104 45.100 0.051 0.000 0.619 213 G HN 2.294 nan 8.290 nan 0.000 0.513 214 E N -0.375 119.867 120.200 0.070 0.000 2.291 214 E HA -0.132 4.217 4.350 -0.001 0.000 0.181 214 E C 1.522 178.139 176.600 0.029 0.000 1.480 214 E CA 1.651 58.083 56.400 0.053 0.000 0.674 214 E CB -1.385 28.366 29.700 0.085 0.000 1.108 214 E HN 2.459 nan 8.360 nan 0.000 0.357 215 G N 0.351 109.162 108.800 0.019 0.000 2.412 215 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.252 215 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.252 215 G C 0.951 175.860 174.900 0.014 0.000 1.038 215 G CA 1.123 46.230 45.100 0.012 0.000 0.628 215 G HN 1.754 nan 8.290 nan 0.000 0.531 216 G N -3.171 105.641 108.800 0.020 0.000 2.370 216 G HA2 0.490 4.450 3.960 -0.001 0.000 0.174 216 G HA3 0.490 4.450 3.960 -0.001 0.000 0.174 216 G C 0.408 175.320 174.900 0.019 0.000 1.002 216 G CA 1.243 46.354 45.100 0.018 0.000 0.730 216 G HN 2.234 nan 8.290 nan 0.000 0.497 220 T N 0.316 114.877 114.554 0.011 0.000 3.040 220 T HA 0.121 4.470 4.350 -0.001 0.000 0.250 220 T C 1.794 176.501 174.700 0.011 0.000 1.058 220 T CA 1.409 63.515 62.100 0.010 0.000 0.988 220 T CB 0.059 68.931 68.868 0.007 0.000 0.993 220 T HN 0.444 nan 8.240 nan 0.000 0.519 221 E N 1.207 121.415 120.200 0.013 0.000 2.110 221 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 221 E C 2.029 178.638 176.600 0.016 0.000 0.988 221 E CA 1.223 57.633 56.400 0.015 0.000 0.804 221 E CB -0.072 29.640 29.700 0.020 0.000 0.745 221 E HN 0.516 nan 8.360 nan 0.000 0.458 222 E N 0.159 120.369 120.200 0.017 0.000 2.077 222 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 222 E C 1.891 178.497 176.600 0.009 0.000 0.989 222 E CA 0.891 57.299 56.400 0.013 0.000 0.800 222 E CB -0.075 29.633 29.700 0.012 0.000 0.746 222 E HN 0.293 nan 8.360 nan 0.000 0.452 223 I N 0.721 121.297 120.570 0.010 0.000 2.333 223 I HA -0.195 3.974 4.170 -0.001 0.000 0.246 223 I C 1.481 177.603 176.117 0.007 0.000 1.106 223 I CA 0.862 62.166 61.300 0.007 0.000 1.411 223 I CB -0.095 37.909 38.000 0.007 0.000 1.082 223 I HN 0.044 nan 8.210 nan 0.000 0.420 224 D N -0.051 120.354 120.400 0.008 0.000 2.097 224 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 224 D C 2.138 178.444 176.300 0.009 0.000 0.984 224 D CA 2.202 56.207 54.000 0.007 0.000 0.826 224 D CB -0.037 40.767 40.800 0.007 0.000 0.973 224 D HN 0.355 nan 8.370 nan 0.000 0.460 225 T N -1.705 112.856 114.554 0.012 0.000 3.125 225 T HA 0.125 4.475 4.350 -0.001 0.000 0.252 225 T C 2.167 176.878 174.700 0.018 0.000 0.981 225 T CA -0.130 61.979 62.100 0.015 0.000 1.069 225 T CB -0.340 68.539 68.868 0.017 0.000 1.091 225 T HN -0.051 nan 8.240 nan 0.000 0.460 226 I N 1.569 122.148 120.570 0.015 0.000 2.058 226 I HA -0.082 4.087 4.170 -0.001 0.000 0.235 226 I C 2.516 178.636 176.117 0.006 0.000 1.053 226 I CA 1.808 63.114 61.300 0.011 0.000 1.313 226 I CB -0.514 37.490 38.000 0.007 0.000 1.039 226 I HN 0.237 nan 8.210 nan 0.000 0.396 227 I N 0.697 121.269 120.570 0.003 0.000 2.151 227 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 227 I C -0.356 175.764 176.117 0.004 0.000 1.080 227 I CA 1.907 63.207 61.300 0.000 0.000 1.339 227 I CB -1.779 36.221 38.000 0.000 0.000 1.039 227 I HN 0.176 nan 8.210 nan 0.000 0.409 228 P HA -0.147 nan 4.420 nan 0.000 0.215 228 P C 1.998 179.311 177.300 0.022 0.000 1.157 228 P CA 1.300 64.408 63.100 0.013 0.000 0.874 228 P CB 0.014 31.722 31.700 0.013 0.000 0.790 229 V N -0.590 119.342 119.914 0.030 0.000 2.332 229 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 229 V C 2.398 178.504 176.094 0.020 0.000 1.055 229 V CA 1.671 64.001 62.300 0.050 0.000 1.038 229 V CB -1.196 30.662 31.823 0.059 0.000 0.651 229 V HN 0.095 nan 8.190 nan 0.000 0.450 230 L N -0.320 120.903 121.223 -0.001 0.000 2.141 230 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 230 L C 2.172 179.030 176.870 -0.019 0.000 1.094 230 L CA 1.668 56.495 54.840 -0.021 0.000 0.763 230 L CB -0.743 41.303 42.059 -0.022 0.000 0.908 230 L HN 0.453 nan 8.230 nan 0.000 0.437 231 N N -0.303 118.393 118.700 -0.006 0.000 2.244 231 N HA -0.219 4.520 4.740 -0.001 0.000 0.183 231 N C 1.810 177.318 175.510 -0.004 0.000 1.016 231 N CA 0.821 53.867 53.050 -0.005 0.000 0.866 231 N CB 0.097 38.584 38.487 0.000 0.000 0.980 231 N HN 0.379 nan 8.380 nan 0.000 0.430 232 E N 0.686 120.890 120.200 0.008 0.000 2.046 232 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 232 E C 1.568 178.163 176.600 -0.008 0.000 0.982 232 E CA 0.723 57.135 56.400 0.019 0.000 0.800 232 E CB 0.170 29.909 29.700 0.065 0.000 0.756 232 E HN 0.122 nan 8.360 nan 0.000 0.449 233 L N 1.339 122.536 121.223 -0.043 0.000 2.141 233 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 233 L C 2.369 179.183 176.870 -0.092 0.000 1.094 233 L CA 1.442 56.218 54.840 -0.107 0.000 0.763 233 L CB -0.829 41.129 42.059 -0.169 0.000 0.908 233 L HN 0.133 nan 8.230 nan 0.000 0.437 234 R N -0.780 119.685 120.500 -0.058 0.000 2.115 234 R HA -0.080 4.260 4.340 -0.001 0.000 0.230 234 R C 2.181 178.458 176.300 -0.038 0.000 1.111 234 R CA 1.154 57.227 56.100 -0.045 0.000 0.976 234 R CB -0.394 29.890 30.300 -0.027 0.000 0.870 234 R HN 0.334 nan 8.270 nan 0.000 0.445 235 A N 0.767 123.569 122.820 -0.029 0.000 2.015 235 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 235 A C 1.940 179.508 177.584 -0.028 0.000 1.163 235 A CA 0.970 52.995 52.037 -0.020 0.000 0.646 235 A CB -0.154 18.840 19.000 -0.010 0.000 0.806 235 A HN 0.166 nan 8.150 nan 0.000 0.448 236 Q N -0.879 118.893 119.800 -0.046 0.000 2.435 236 Q HA 0.222 4.562 4.340 -0.001 0.000 0.207 236 Q C 0.909 176.866 176.000 -0.073 0.000 0.956 236 Q CA 0.850 56.617 55.803 -0.059 0.000 0.917 236 Q CB -0.111 28.576 28.738 -0.086 0.000 0.997 236 Q HN 0.836 nan 8.270 nan 0.000 0.497 240 L N 2.004 123.230 121.223 0.005 0.000 2.372 240 L HA 0.427 4.766 4.340 -0.001 0.000 0.274 240 L C -0.209 176.649 176.870 -0.019 0.000 0.988 240 L CA -0.983 53.850 54.840 -0.010 0.000 0.833 240 L CB 1.579 43.625 42.059 -0.022 0.000 1.236 240 L HN 0.423 nan 8.230 nan 0.000 0.410 241 N N 2.675 121.358 118.700 -0.028 0.000 2.439 241 N HA 0.158 4.897 4.740 -0.001 0.000 0.243 241 N C 0.506 175.979 175.510 -0.061 0.000 1.088 241 N CA 0.156 53.188 53.050 -0.030 0.000 0.940 241 N CB 1.385 39.863 38.487 -0.015 0.000 1.180 241 N HN 0.825 nan 8.380 nan 0.000 0.505 242 G N 4.268 113.042 108.800 -0.044 0.000 4.099 242 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.309 242 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.309 242 G C -2.168 172.690 174.900 -0.071 0.000 1.297 242 G CA -0.642 44.430 45.100 -0.047 0.000 0.878 242 G HN 0.524 nan 8.290 nan 0.000 0.607 243 P HA 0.087 nan 4.420 nan 0.000 0.259 243 P C -0.117 177.134 177.300 -0.082 0.000 1.211 243 P CA 0.557 63.619 63.100 -0.062 0.000 0.810 243 P CB 0.124 31.806 31.700 -0.031 0.000 0.815 244 L N 6.435 127.575 121.223 -0.138 0.000 2.331 244 L HA 0.485 4.824 4.340 -0.001 0.000 0.275 244 L C -2.136 174.644 176.870 -0.150 0.000 1.022 244 L CA -2.985 51.743 54.840 -0.186 0.000 0.812 244 L CB 1.528 43.368 42.059 -0.366 0.000 1.257 244 L HN 0.061 nan 8.230 nan 0.000 0.435 245 P HA 0.034 nan 4.420 nan 0.000 0.268 245 P C -0.038 177.218 177.300 -0.073 0.000 1.204 245 P CA 0.003 63.088 63.100 -0.025 0.000 0.768 245 P CB 1.040 32.777 31.700 0.061 0.000 0.842 246 A N 3.970 126.769 122.820 -0.035 0.000 1.969 246 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 246 A C 1.596 179.241 177.584 0.101 0.000 1.169 246 A CA 1.584 53.614 52.037 -0.010 0.000 0.635 246 A CB -0.966 18.059 19.000 0.041 0.000 0.810 246 A HN 0.627 nan 8.150 nan 0.000 0.445 247 D N -0.434 120.017 120.400 0.085 0.000 2.378 247 D HA -0.084 4.555 4.640 -0.001 0.000 0.227 247 D C 1.115 177.478 176.300 0.105 0.000 1.012 247 D CA 1.620 55.682 54.000 0.104 0.000 0.905 247 D CB -0.478 40.368 40.800 0.078 0.000 0.895 247 D HN 0.477 nan 8.370 nan 0.000 0.532 248 T N -3.623 110.975 114.554 0.073 0.000 3.080 248 T HA 0.134 4.483 4.350 -0.001 0.000 0.280 248 T C 1.638 176.360 174.700 0.038 0.000 0.926 248 T CA -0.322 61.828 62.100 0.084 0.000 0.883 248 T CB -0.595 68.328 68.868 0.091 0.000 1.194 248 T HN 0.102 nan 8.240 nan 0.000 0.541 249 L N 0.290 121.432 121.223 -0.136 0.000 2.093 249 L HA 0.335 4.674 4.340 -0.001 0.000 0.208 249 L C 0.625 177.339 176.870 -0.260 0.000 1.085 249 L CA 1.167 55.763 54.840 -0.405 0.000 0.755 249 L CB -0.219 41.478 42.059 -0.603 0.000 0.904 249 L HN 0.212 nan 8.230 nan 0.000 0.435 250 F N 1.273 121.219 119.950 -0.007 0.000 2.798 250 F HA 0.207 4.733 4.527 -0.001 0.000 0.324 250 F C 1.047 176.880 175.800 0.053 0.000 1.210 250 F CA 0.227 58.236 58.000 0.016 0.000 1.379 250 F CB -1.095 37.896 39.000 -0.015 0.000 1.368 250 F HN 0.187 nan 8.300 nan 0.000 0.565 251 Q N 0.984 120.914 119.800 0.216 0.000 2.297 251 Q HA 0.412 4.752 4.340 -0.001 0.000 0.268 251 Q C -2.109 173.975 176.000 0.140 0.000 1.045 251 Q CA -1.929 53.977 55.803 0.172 0.000 0.861 251 Q CB 0.720 29.563 28.738 0.176 0.000 1.344 251 Q HN 0.033 nan 8.270 nan 0.000 0.452 252 P HA -0.228 nan 4.420 nan 0.000 0.221 252 P C 0.652 177.948 177.300 -0.008 0.000 1.150 252 P CA 1.412 64.538 63.100 0.044 0.000 0.800 252 P CB 0.141 31.858 31.700 0.029 0.000 0.787 253 K N -1.299 119.056 120.400 -0.074 0.000 2.211 253 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 253 K C 1.634 178.066 176.600 -0.282 0.000 1.047 253 K CA 1.467 57.626 56.287 -0.214 0.000 0.935 253 K CB -0.873 31.417 32.500 -0.351 0.000 0.728 253 K HN 0.128 nan 8.250 nan 0.000 0.452 254 Y N 0.975 121.257 120.300 -0.030 0.000 2.265 254 Y HA 0.181 4.731 4.550 -0.001 0.000 0.290 254 Y C 2.180 178.049 175.900 -0.053 0.000 1.137 254 Y CA 0.210 58.278 58.100 -0.052 0.000 1.147 254 Y CB -0.424 37.986 38.460 -0.082 0.000 1.104 254 Y HN -0.176 nan 8.280 nan 0.000 0.514 255 L N 0.177 121.481 121.223 0.135 0.000 2.051 255 L HA -0.299 4.040 4.340 -0.001 0.000 0.214 255 L C 1.642 178.534 176.870 0.036 0.000 1.076 255 L CA 1.651 56.530 54.840 0.064 0.000 0.758 255 L CB -0.516 41.593 42.059 0.083 0.000 0.890 255 L HN 0.308 nan 8.230 nan 0.000 0.433 256 D N -0.104 120.312 120.400 0.027 0.000 2.310 256 D HA -0.107 4.532 4.640 -0.001 0.000 0.212 256 D C 0.986 177.286 176.300 0.001 0.000 0.965 256 D CA 0.917 54.923 54.000 0.010 0.000 0.879 256 D CB -0.151 40.650 40.800 0.001 0.000 0.921 256 D HN 0.463 nan 8.370 nan 0.000 0.510 257 N N 0.168 118.870 118.700 0.003 0.000 2.328 257 N HA 0.297 5.036 4.740 -0.001 0.000 0.247 257 N C -0.426 175.084 175.510 0.001 0.000 1.165 257 N CA -0.013 53.036 53.050 -0.002 0.000 0.873 257 N CB 1.657 40.140 38.487 -0.007 0.000 1.125 257 N HN -0.029 nan 8.380 nan 0.000 0.513 258 A N -0.047 122.769 122.820 -0.006 0.000 2.486 258 A HA 0.420 4.739 4.320 -0.001 0.000 0.300 258 A C -0.196 177.360 177.584 -0.046 0.000 1.048 258 A CA -0.605 51.418 52.037 -0.024 0.000 0.696 258 A CB 1.515 20.502 19.000 -0.023 0.000 1.278 258 A HN -0.065 nan 8.150 nan 0.000 0.405 259 D N 0.578 120.933 120.400 -0.075 0.000 2.348 259 D HA 0.401 5.040 4.640 -0.001 0.000 0.211 259 D C 0.560 176.769 176.300 -0.152 0.000 0.998 259 D CA 1.669 55.601 54.000 -0.114 0.000 0.873 259 D CB 0.735 41.452 40.800 -0.140 0.000 0.925 259 D HN 0.953 nan 8.370 nan 0.000 0.524 260 A N -0.247 122.498 122.820 -0.124 0.000 2.581 260 A HA 0.427 4.747 4.320 -0.001 0.000 0.294 260 A C -1.549 175.969 177.584 -0.109 0.000 1.035 260 A CA -0.621 51.339 52.037 -0.128 0.000 0.684 260 A CB 0.938 19.828 19.000 -0.184 0.000 1.282 260 A HN -0.108 nan 8.150 nan 0.000 0.417 261 V N 1.460 121.315 119.914 -0.097 0.000 2.435 261 V HA 0.633 4.752 4.120 -0.001 0.000 0.290 261 V C -0.709 175.327 176.094 -0.097 0.000 1.030 261 V CA -0.482 61.738 62.300 -0.133 0.000 0.881 261 V CB 1.440 33.158 31.823 -0.176 0.000 0.983 261 V HN 0.936 nan 8.190 nan 0.000 0.445 262 L N 5.551 126.707 121.223 -0.111 0.000 2.298 262 L HA 0.867 5.207 4.340 -0.001 0.000 0.284 262 L C 0.217 177.034 176.870 -0.088 0.000 1.013 262 L CA 0.151 54.944 54.840 -0.079 0.000 0.824 262 L CB 0.917 42.937 42.059 -0.065 0.000 1.221 262 L HN 0.738 nan 8.230 nan 0.000 0.418 266 H N 1.166 120.338 119.070 0.171 0.000 2.314 266 H HA -0.210 4.345 4.556 -0.001 0.000 0.288 266 H C 0.414 175.782 175.328 0.067 0.000 1.091 266 H CA 3.139 59.254 56.048 0.112 0.000 1.155 266 H CB -0.040 29.832 29.762 0.184 0.000 1.362 266 H HN 0.915 nan 8.280 nan 0.000 0.530 267 D N 0.104 120.725 120.400 0.369 0.000 2.378 267 D HA -0.087 4.553 4.640 -0.001 0.000 0.227 267 D C 2.140 178.454 176.300 0.024 0.000 1.012 267 D CA 0.483 54.613 54.000 0.216 0.000 0.905 267 D CB -0.315 40.655 40.800 0.283 0.000 0.895 267 D HN 0.582 nan 8.370 nan 0.000 0.532 268 Q N -0.351 119.301 119.800 -0.246 0.000 2.354 268 Q HA 0.033 4.372 4.340 -0.001 0.000 0.203 268 Q C 1.556 177.459 176.000 -0.161 0.000 0.933 268 Q CA 0.971 56.561 55.803 -0.356 0.000 0.901 268 Q CB 0.331 28.488 28.738 -0.970 0.000 1.007 268 Q HN 0.260 nan 8.270 nan 0.000 0.495 269 G N -0.324 108.379 108.800 -0.162 0.000 2.728 269 G HA2 0.086 4.045 3.960 -0.001 0.000 0.203 269 G HA3 0.086 4.045 3.960 -0.001 0.000 0.203 269 G C 1.185 175.987 174.900 -0.164 0.000 1.073 269 G CA -0.181 44.885 45.100 -0.056 0.000 0.778 269 G HN 0.187 nan 8.290 nan 0.000 0.553 270 L N 0.636 121.740 121.223 -0.199 0.000 2.131 270 L HA 0.077 4.416 4.340 -0.001 0.000 0.206 270 L C -0.304 176.474 176.870 -0.152 0.000 1.087 270 L CA 0.579 55.302 54.840 -0.195 0.000 0.767 270 L CB -1.035 40.848 42.059 -0.294 0.000 0.917 270 L HN 0.076 nan 8.230 nan 0.000 0.441 271 P HA -0.168 nan 4.420 nan 0.000 0.216 271 P C 1.968 179.191 177.300 -0.128 0.000 1.153 271 P CA 1.299 64.343 63.100 -0.093 0.000 0.858 271 P CB 0.071 31.721 31.700 -0.083 0.000 0.789 272 V N -0.060 119.671 119.914 -0.305 0.000 2.427 272 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 272 V C 2.375 178.365 176.094 -0.174 0.000 1.051 272 V CA 1.254 63.346 62.300 -0.347 0.000 1.048 272 V CB -1.166 30.156 31.823 -0.835 0.000 0.666 272 V HN 0.132 nan 8.190 nan 0.000 0.456 273 L N 0.200 121.308 121.223 -0.191 0.000 2.046 273 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 273 L C 2.357 179.216 176.870 -0.019 0.000 1.077 273 L CA 2.169 56.962 54.840 -0.079 0.000 0.747 273 L CB -0.885 41.128 42.059 -0.076 0.000 0.896 273 L HN 0.253 nan 8.230 nan 0.000 0.432 274 K N -0.983 119.409 120.400 -0.013 0.000 2.103 274 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 274 K C 1.962 178.586 176.600 0.040 0.000 1.052 274 K CA 1.297 57.593 56.287 0.016 0.000 0.945 274 K CB -0.753 31.761 32.500 0.022 0.000 0.722 274 K HN 0.394 nan 8.250 nan 0.000 0.443 275 Y N 0.912 121.177 120.300 -0.059 0.000 2.274 275 Y HA -0.223 4.327 4.550 -0.001 0.000 0.290 275 Y C 2.050 177.930 175.900 -0.034 0.000 1.145 275 Y CA 2.181 60.254 58.100 -0.045 0.000 1.203 275 Y CB -0.206 38.217 38.460 -0.062 0.000 0.984 275 Y HN 0.191 nan 8.280 nan 0.000 0.533 276 Q N 0.016 119.868 119.800 0.088 0.000 2.246 276 Q HA 0.393 4.732 4.340 -0.001 0.000 0.202 276 Q C 1.623 177.616 176.000 -0.012 0.000 0.883 276 Q CA 0.583 56.406 55.803 0.034 0.000 0.952 276 Q CB -0.245 28.556 28.738 0.106 0.000 1.078 276 Q HN 0.592 nan 8.270 nan 0.000 0.493 277 G N -3.175 105.610 108.800 -0.026 0.000 2.759 277 G HA2 0.382 4.341 3.960 -0.001 0.000 0.208 277 G HA3 0.382 4.341 3.960 -0.001 0.000 0.208 277 G C 1.206 176.095 174.900 -0.018 0.000 1.076 277 G CA 0.952 46.046 45.100 -0.009 0.000 0.789 277 G HN 1.338 nan 8.290 nan 0.000 0.546 278 F N 0.405 120.327 119.950 -0.046 0.000 2.236 278 F HA -0.278 4.248 4.527 -0.001 0.000 0.340 278 F C 2.408 178.208 175.800 -0.000 0.000 1.365 278 F CA 2.513 60.490 58.000 -0.039 0.000 1.934 278 F CB -1.572 nan 39.000 nan 0.000 0.724 278 F HN 0.739 nan 8.300 nan 0.000 0.208 279 G N -0.311 108.496 108.800 0.012 0.000 2.688 279 G HA2 0.393 4.352 3.960 -0.001 0.000 0.211 279 G HA3 0.393 4.352 3.960 -0.001 0.000 0.211 279 G C 1.357 176.293 174.900 0.060 0.000 1.399 279 G CA 2.530 47.654 45.100 0.040 0.000 0.901 279 G HN 2.423 nan 8.290 nan 0.000 0.555 280 R N 0.975 121.513 120.500 0.063 0.000 3.971 280 R HA 0.319 4.658 4.340 -0.001 0.000 0.168 280 R C 0.719 177.055 176.300 0.060 0.000 1.468 280 R CA 0.751 56.895 56.100 0.073 0.000 1.078 280 R CB -1.823 nan 30.300 nan 0.000 1.156 280 R HN 0.850 nan 8.270 nan 0.000 0.572 281 G N 0.127 108.963 108.800 0.060 0.000 2.356 281 G HA2 0.546 4.505 3.960 -0.001 0.000 0.322 281 G HA3 0.546 4.505 3.960 -0.001 0.000 0.322 281 G C -0.792 174.128 174.900 0.032 0.000 1.125 281 G CA -0.310 44.815 45.100 0.042 0.000 0.885 281 G HN 0.481 nan 8.290 nan 0.000 0.467 282 V N 2.287 122.215 119.914 0.023 0.000 2.864 282 V HA 0.434 4.553 4.120 -0.001 0.000 0.314 282 V C -0.351 175.739 176.094 -0.007 0.000 1.073 282 V CA -1.242 61.061 62.300 0.005 0.000 0.956 282 V CB 2.207 34.046 31.823 0.027 0.000 1.023 282 V HN 0.732 nan 8.190 nan 0.000 0.435 283 N N 3.378 122.056 118.700 -0.035 0.000 2.469 283 N HA 0.512 5.251 4.740 -0.001 0.000 0.253 283 N C -1.324 174.166 175.510 -0.034 0.000 0.970 283 N CA -0.221 52.808 53.050 -0.036 0.000 0.940 283 N CB 1.053 39.504 38.487 -0.060 0.000 1.128 283 N HN 0.570 nan 8.380 nan 0.000 0.503 284 I N 2.115 122.683 120.570 -0.003 0.000 2.389 284 I HA 0.185 4.355 4.170 -0.001 0.000 0.288 284 I C 0.166 176.280 176.117 -0.005 0.000 0.999 284 I CA -0.623 60.682 61.300 0.009 0.000 1.129 284 I CB 1.973 40.035 38.000 0.104 0.000 1.288 284 I HN 0.160 nan 8.210 nan 0.000 0.444 285 T N 7.324 121.847 114.554 -0.051 0.000 2.771 285 T HA 0.537 4.886 4.350 -0.001 0.000 0.291 285 T C -0.008 174.653 174.700 -0.065 0.000 0.954 285 T CA -0.319 61.741 62.100 -0.066 0.000 1.045 285 T CB 0.597 69.398 68.868 -0.111 0.000 0.917 285 T HN 0.274 nan 8.240 nan 0.000 0.484 286 L N 2.031 123.238 121.223 -0.026 0.000 2.334 286 L HA 0.700 5.039 4.340 -0.001 0.000 0.272 286 L C 1.388 178.235 176.870 -0.038 0.000 1.020 286 L CA -0.756 54.084 54.840 -0.001 0.000 0.812 286 L CB 1.435 43.528 42.059 0.058 0.000 1.264 286 L HN 0.901 nan 8.230 nan 0.000 0.439 287 G N 1.630 110.407 108.800 -0.039 0.000 2.232 287 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 287 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 287 G C 0.073 174.905 174.900 -0.114 0.000 0.996 287 G CA -0.474 44.588 45.100 -0.062 0.000 0.626 287 G HN 0.355 nan 8.290 nan 0.000 0.509 288 L N 0.831 121.936 121.223 -0.197 0.000 2.466 288 L HA 0.332 4.671 4.340 -0.001 0.000 0.257 288 L C -1.090 175.617 176.870 -0.271 0.000 1.189 288 L CA -1.612 53.033 54.840 -0.325 0.000 0.813 288 L CB 0.732 42.388 42.059 -0.672 0.000 1.118 288 L HN -0.125 nan 8.230 nan 0.000 0.471 289 P HA -0.002 nan 4.420 nan 0.000 0.242 289 P C -0.848 176.504 177.300 0.087 0.000 1.197 289 P CA 0.735 63.828 63.100 -0.012 0.000 0.765 289 P CB 0.034 31.788 31.700 0.090 0.000 0.936 290 F N -3.613 116.321 119.950 -0.027 0.000 2.715 290 F HA 0.524 5.050 4.527 -0.001 0.000 0.318 290 F C -0.727 175.022 175.800 -0.084 0.000 1.141 290 F CA -2.236 55.737 58.000 -0.046 0.000 0.950 290 F CB 0.447 39.420 39.000 -0.044 0.000 1.374 290 F HN -0.459 nan 8.300 nan 0.000 0.477 291 I N 2.749 123.428 120.570 0.182 0.000 2.496 291 I HA 0.374 4.544 4.170 -0.001 0.000 0.285 291 I C 0.007 176.187 176.117 0.106 0.000 1.080 291 I CA -0.216 61.092 61.300 0.013 0.000 1.404 291 I CB 0.834 38.808 38.000 -0.044 0.000 1.403 291 I HN 0.553 nan 8.210 nan 0.000 0.539 292 R N 4.886 125.346 120.500 -0.067 0.000 2.548 292 R HA 0.503 4.843 4.340 -0.001 0.000 0.280 292 R C -1.219 175.009 176.300 -0.120 0.000 1.061 292 R CA -0.376 55.677 56.100 -0.078 0.000 0.915 292 R CB 2.171 32.361 30.300 -0.183 0.000 1.210 292 R HN 0.832 nan 8.270 nan 0.000 0.442 293 T N -0.815 113.673 114.554 -0.111 0.000 2.926 293 T HA 0.714 5.063 4.350 -0.001 0.000 0.289 293 T C -0.564 174.050 174.700 -0.143 0.000 1.054 293 T CA -0.771 61.268 62.100 -0.102 0.000 1.015 293 T CB 1.921 70.748 68.868 -0.068 0.000 1.167 293 T HN 0.445 nan 8.240 nan 0.000 0.526 294 S N -0.190 115.415 115.700 -0.158 0.000 2.567 294 S HA 0.557 5.026 4.470 -0.001 0.000 0.270 294 S C -0.347 174.091 174.600 -0.271 0.000 1.152 294 S CA -0.368 57.692 58.200 -0.234 0.000 0.835 294 S CB 1.022 64.108 63.200 -0.191 0.000 1.115 294 S HN 1.536 nan 8.310 nan 0.000 0.459 295 V N 0.454 120.105 119.914 -0.438 0.000 3.432 295 V HA 0.582 4.701 4.120 -0.001 0.000 0.304 295 V C 0.752 176.654 176.094 -0.320 0.000 1.107 295 V CA 1.100 63.119 62.300 -0.469 0.000 1.153 295 V CB 0.143 31.459 31.823 -0.844 0.000 1.072 295 V HN 1.081 nan 8.190 nan 0.000 0.485 296 D N 0.635 120.883 120.400 -0.253 0.000 2.593 296 D HA 0.321 4.961 4.640 -0.001 0.000 0.241 296 D C 0.432 176.722 176.300 -0.017 0.000 1.257 296 D CA 0.281 54.227 54.000 -0.090 0.000 0.828 296 D CB -0.255 40.542 40.800 -0.004 0.000 1.049 296 D HN 1.073 nan 8.370 nan 0.000 0.490 297 H N -3.776 115.308 119.070 0.023 0.000 2.960 297 H HA 0.774 5.330 4.556 -0.001 0.000 0.303 297 H C 0.443 175.794 175.328 0.039 0.000 1.412 297 H CA -0.683 55.385 56.048 0.035 0.000 1.227 297 H CB 1.417 31.201 29.762 0.036 0.000 1.912 297 H HN 0.095 nan 8.280 nan 0.000 0.583 298 G N -0.942 108.034 108.800 0.293 0.000 2.583 298 G HA2 0.273 4.232 3.960 -0.001 0.000 0.280 298 G HA3 0.273 4.232 3.960 -0.001 0.000 0.280 298 G C 0.963 176.022 174.900 0.265 0.000 1.376 298 G CA 0.071 45.288 45.100 0.195 0.000 1.043 298 G HN 0.756 nan 8.290 nan 0.000 0.538 299 T N -2.786 111.866 114.554 0.163 0.000 2.985 299 T HA 0.273 4.622 4.350 -0.001 0.000 0.266 299 T C 1.588 176.359 174.700 0.117 0.000 1.076 299 T CA 1.382 63.571 62.100 0.149 0.000 1.135 299 T CB -0.399 68.550 68.868 0.135 0.000 0.890 299 T HN 2.113 nan 8.240 nan 0.000 0.480 300 A N 1.849 124.725 122.820 0.095 0.000 2.251 300 A HA -0.089 4.230 4.320 -0.001 0.000 0.283 300 A C 1.315 178.924 177.584 0.043 0.000 1.415 300 A CA 0.545 52.613 52.037 0.053 0.000 0.742 300 A CB -2.195 16.815 19.000 0.017 0.000 1.151 300 A HN 0.457 nan 8.150 nan 0.000 0.354 301 L N 0.038 121.289 121.223 0.046 0.000 2.127 301 L HA -0.173 4.167 4.340 -0.001 0.000 0.211 301 L C 2.844 179.723 176.870 0.014 0.000 1.089 301 L CA 2.690 57.545 54.840 0.025 0.000 0.757 301 L CB -2.273 39.795 42.059 0.014 0.000 0.899 301 L HN 0.961 nan 8.230 nan 0.000 0.434 302 E N 0.102 120.312 120.200 0.015 0.000 2.209 302 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 302 E C 2.159 178.761 176.600 0.004 0.000 0.993 302 E CA 1.444 57.849 56.400 0.008 0.000 0.819 302 E CB -0.475 29.230 29.700 0.009 0.000 0.745 302 E HN 0.409 nan 8.360 nan 0.000 0.477 303 L N -0.673 120.553 121.223 0.005 0.000 2.556 303 L HA 0.441 4.781 4.340 -0.001 0.000 0.226 303 L C 1.662 178.535 176.870 0.004 0.000 1.089 303 L CA 0.526 55.367 54.840 0.001 0.000 0.864 303 L CB 0.122 42.176 42.059 -0.008 0.000 1.067 303 L HN 0.335 nan 8.230 nan 0.000 0.477 304 A N -0.101 122.725 122.820 0.010 0.000 2.566 304 A HA 0.379 4.698 4.320 -0.001 0.000 0.245 304 A C 1.636 179.223 177.584 0.004 0.000 1.056 304 A CA 0.831 52.875 52.037 0.012 0.000 0.757 304 A CB -0.716 18.292 19.000 0.012 0.000 0.979 304 A HN 0.694 nan 8.150 nan 0.000 0.508 305 G N 1.010 109.813 108.800 0.005 0.000 2.267 305 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.257 305 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.257 305 G C 1.259 176.158 174.900 -0.000 0.000 0.998 305 G CA 1.516 46.617 45.100 0.001 0.000 0.620 305 G HN 1.775 nan 8.290 nan 0.000 0.529 306 R N 0.335 120.835 120.500 -0.000 0.000 2.120 306 R HA 0.471 4.810 4.340 -0.001 0.000 0.234 306 R C 3.069 179.369 176.300 -0.001 0.000 1.123 306 R CA 2.309 58.409 56.100 -0.001 0.000 0.975 306 R CB -1.145 nan 30.300 nan 0.000 0.866 306 R HN 2.517 nan 8.270 nan 0.000 0.446 307 G N -3.599 105.201 108.800 0.000 0.000 2.140 307 G HA2 0.286 4.245 3.960 -0.001 0.000 0.211 307 G HA3 0.286 4.245 3.960 -0.001 0.000 0.211 307 G C 0.403 175.303 174.900 0.000 0.000 1.013 307 G CA 0.857 45.957 45.100 0.001 0.000 0.705 307 G HN 1.590 nan 8.290 nan 0.000 0.508 308 K N -1.672 118.727 120.400 -0.002 0.000 3.413 308 K HA 0.899 5.218 4.320 -0.001 0.000 0.180 308 K C 1.166 177.759 176.600 -0.011 0.000 1.038 308 K CA 1.264 57.548 56.287 -0.004 0.000 0.864 308 K CB -0.086 32.411 32.500 -0.006 0.000 0.739 308 K HN 1.629 nan 8.250 nan 0.000 0.477 309 A N 0.438 123.253 122.820 -0.009 0.000 1.854 309 A HA 0.305 4.624 4.320 -0.001 0.000 0.214 309 A C 0.784 178.344 177.584 -0.039 0.000 1.192 309 A CA 1.537 53.560 52.037 -0.024 0.000 0.611 309 A CB -0.010 nan 19.000 nan 0.000 0.832 309 A HN 1.186 nan 8.150 nan 0.000 0.442 310 D N -2.483 117.914 120.400 -0.004 0.000 3.716 310 D HA -0.127 4.512 4.640 -0.001 0.000 0.220 310 D C -0.178 176.155 176.300 0.055 0.000 1.213 310 D CA 0.747 54.754 54.000 0.012 0.000 0.781 310 D CB -1.199 39.594 40.800 -0.011 0.000 0.506 310 D HN 0.415 nan 8.370 nan 0.000 0.222 311 V N 4.291 124.261 119.914 0.092 0.000 3.602 311 V HA 0.308 4.427 4.120 -0.001 0.000 0.289 311 V C 2.072 178.286 176.094 0.199 0.000 1.265 311 V CA 1.661 64.060 62.300 0.164 0.000 1.202 311 V CB -0.355 31.542 31.823 0.122 0.000 1.012 311 V HN 0.654 nan 8.190 nan 0.000 0.431 312 G N 1.009 109.902 108.800 0.154 0.000 2.545 312 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.217 312 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.217 312 G C 1.810 176.819 174.900 0.183 0.000 1.218 312 G CA 1.395 46.583 45.100 0.146 0.000 0.787 312 G HN 0.723 nan 8.290 nan 0.000 0.571 313 S N 0.133 115.960 115.700 0.212 0.000 2.382 313 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 313 S C 2.169 176.878 174.600 0.182 0.000 1.027 313 S CA 1.328 59.631 58.200 0.172 0.000 0.991 313 S CB -0.523 62.769 63.200 0.153 0.000 0.823 313 S HN 0.175 nan 8.310 nan 0.000 0.469 314 F N 2.203 122.229 119.950 0.126 0.000 2.126 314 F HA 0.093 4.619 4.527 -0.001 0.000 0.299 314 F C 2.096 177.934 175.800 0.062 0.000 1.096 314 F CA 0.365 58.410 58.000 0.074 0.000 1.255 314 F CB -0.551 38.506 39.000 0.094 0.000 0.997 314 F HN 0.165 nan 8.300 nan 0.000 0.479 315 I N -0.967 119.824 120.570 0.369 0.000 2.315 315 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 315 I C 2.087 178.370 176.117 0.277 0.000 1.117 315 I CA 1.648 63.146 61.300 0.329 0.000 1.404 315 I CB -0.591 37.596 38.000 0.313 0.000 1.071 315 I HN 0.098 nan 8.210 nan 0.000 0.419 316 T N 0.747 115.424 114.554 0.205 0.000 2.821 316 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 316 T C 2.041 176.818 174.700 0.129 0.000 1.046 316 T CA 1.246 63.437 62.100 0.152 0.000 1.139 316 T CB -0.289 68.647 68.868 0.114 0.000 0.871 316 T HN 0.453 nan 8.240 nan 0.000 0.454 317 A N 1.352 124.240 122.820 0.114 0.000 1.908 317 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 317 A C 2.243 179.861 177.584 0.058 0.000 1.181 317 A CA 1.289 53.358 52.037 0.053 0.000 0.627 317 A CB -0.819 18.168 19.000 -0.022 0.000 0.818 317 A HN 0.389 nan 8.150 nan 0.000 0.445 318 L N 0.339 121.617 121.223 0.092 0.000 2.056 318 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 318 L C 1.889 178.797 176.870 0.063 0.000 1.078 318 L CA 1.967 56.799 54.840 -0.014 0.000 0.749 318 L CB -0.723 41.184 42.059 -0.253 0.000 0.901 318 L HN 0.341 nan 8.230 nan 0.000 0.433 319 N N -0.511 118.300 118.700 0.186 0.000 2.244 319 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 319 N C 1.868 177.453 175.510 0.126 0.000 1.016 319 N CA 1.425 54.604 53.050 0.214 0.000 0.866 319 N CB -0.173 38.451 38.487 0.230 0.000 0.980 319 N HN 0.391 nan 8.380 nan 0.000 0.430 320 L N 0.520 121.801 121.223 0.096 0.000 2.109 320 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 320 L C 2.471 179.354 176.870 0.021 0.000 1.086 320 L CA 0.731 55.616 54.840 0.075 0.000 0.760 320 L CB -0.455 41.656 42.059 0.087 0.000 0.910 320 L HN 0.073 nan 8.230 nan 0.000 0.437 321 A N 0.607 123.427 122.820 0.000 0.000 1.902 321 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 321 A C 2.207 179.779 177.584 -0.020 0.000 1.181 321 A CA 1.459 53.471 52.037 -0.042 0.000 0.623 321 A CB -0.613 18.360 19.000 -0.046 0.000 0.818 321 A HN 0.331 nan 8.150 nan 0.000 0.443 322 I N -0.426 120.159 120.570 0.025 0.000 2.226 322 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 322 I C 1.342 177.485 176.117 0.044 0.000 1.100 322 I CA 0.881 62.211 61.300 0.050 0.000 1.374 322 I CB -0.308 37.761 38.000 0.114 0.000 1.057 322 I HN 0.236 nan 8.210 nan 0.000 0.413 326 V N -0.716 119.204 119.914 0.011 0.000 2.427 326 V HA 0.026 4.146 4.120 -0.001 0.000 0.248 326 V C 1.415 177.518 176.094 0.015 0.000 1.051 326 V CA 1.927 64.238 62.300 0.019 0.000 1.048 326 V CB -0.717 31.124 31.823 0.030 0.000 0.666 326 V HN 0.387 nan 8.190 nan 0.000 0.456 327 N N 1.186 119.895 118.700 0.015 0.000 2.421 327 N HA 0.042 4.781 4.740 -0.001 0.000 0.201 327 N C 1.111 176.625 175.510 0.008 0.000 1.198 327 N CA 1.253 54.314 53.050 0.018 0.000 0.838 327 N CB 0.315 38.823 38.487 0.035 0.000 1.011 327 N HN 0.919 nan 8.380 nan 0.000 0.463 328 T N -6.336 108.217 114.554 -0.002 0.000 3.186 328 T HA 0.173 4.522 4.350 -0.001 0.000 0.292 328 T C 0.856 175.553 174.700 -0.004 0.000 0.915 328 T CA -0.179 61.915 62.100 -0.010 0.000 0.902 328 T CB 0.046 68.897 68.868 -0.029 0.000 1.192 328 T HN 0.134 nan 8.240 nan 0.000 0.563 329 Q N 0.000 119.801 119.800 0.002 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 329 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481