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 2xso_1_C DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPAMN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.371 175.510 -0.232 0.000 1.280 18 N CA 0.000 52.953 53.050 -0.162 0.000 0.885 18 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 19 W N 3.014 124.310 121.300 -0.006 0.000 2.433 19 W HA 0.291 4.952 4.660 0.001 0.000 0.331 19 W C 0.806 177.305 176.519 -0.033 0.000 1.110 19 W CA -0.422 56.914 57.345 -0.015 0.000 1.450 19 W CB 0.696 30.147 29.460 -0.014 0.000 1.348 19 W HN 0.419 nan 8.180 nan 0.000 0.415 20 T N 0.972 115.617 114.554 0.152 0.000 2.868 20 T HA 0.187 4.537 4.350 0.001 0.000 0.292 20 T C -1.607 173.143 174.700 0.084 0.000 1.028 20 T CA -1.529 60.619 62.100 0.081 0.000 1.059 20 T CB 1.432 70.319 68.868 0.031 0.000 0.991 20 T HN 0.068 nan 8.240 nan 0.000 0.531 21 P HA -0.148 nan 4.420 nan 0.000 0.216 21 P C 1.306 178.610 177.300 0.007 0.000 1.157 21 P CA 1.267 64.360 63.100 -0.012 0.000 0.880 21 P CB 0.035 31.717 31.700 -0.030 0.000 0.791 22 E N -0.573 119.640 120.200 0.022 0.000 2.077 22 E HA -0.145 4.206 4.350 0.001 0.000 0.193 22 E C 2.156 178.794 176.600 0.064 0.000 0.989 22 E CA 1.610 58.027 56.400 0.028 0.000 0.800 22 E CB -1.223 28.488 29.700 0.020 0.000 0.746 22 E HN 0.167 nan 8.360 nan 0.000 0.452 23 A N 0.482 123.368 122.820 0.109 0.000 1.902 23 A HA -0.155 4.165 4.320 0.001 0.000 0.217 23 A C 2.261 180.014 177.584 0.283 0.000 1.181 23 A CA 1.269 53.431 52.037 0.208 0.000 0.623 23 A CB -0.642 18.502 19.000 0.239 0.000 0.818 23 A HN 0.204 nan 8.150 nan 0.000 0.443 24 I N -0.880 119.811 120.570 0.202 0.000 2.252 24 I HA -0.237 3.933 4.170 0.001 0.000 0.245 24 I C 2.656 178.767 176.117 -0.010 0.000 1.102 24 I CA 1.083 62.402 61.300 0.032 0.000 1.385 24 I CB -0.299 37.631 38.000 -0.117 0.000 1.064 24 I HN 0.263 nan 8.210 nan 0.000 0.414 25 R N 0.540 121.034 120.500 -0.011 0.000 2.159 25 R HA -0.122 4.219 4.340 0.001 0.000 0.237 25 R C 1.985 178.300 176.300 0.025 0.000 1.131 25 R CA 1.377 57.468 56.100 -0.016 0.000 0.982 25 R CB -0.571 29.720 30.300 -0.016 0.000 0.868 25 R HN 0.431 nan 8.270 nan 0.000 0.453 26 G N -0.078 108.754 108.800 0.054 0.000 3.233 26 G HA2 0.041 4.001 3.960 0.001 0.000 0.227 26 G HA3 0.041 4.001 3.960 0.001 0.000 0.227 26 G C 1.166 176.104 174.900 0.064 0.000 1.175 26 G CA -0.260 44.876 45.100 0.059 0.000 0.781 26 G HN 0.116 nan 8.290 nan 0.000 0.542 27 L N -0.151 121.113 121.223 0.068 0.000 2.270 27 L HA 0.153 4.493 4.340 0.001 0.000 0.210 27 L C 0.472 177.329 176.870 -0.022 0.000 1.104 27 L CA 0.384 55.246 54.840 0.038 0.000 0.804 27 L CB 0.066 42.164 42.059 0.066 0.000 0.937 27 L HN -0.020 nan 8.230 nan 0.000 0.450 28 V N -1.206 118.718 119.914 0.017 0.000 2.864 28 V HA 0.406 4.527 4.120 0.001 0.000 0.314 28 V C -1.232 174.874 176.094 0.021 0.000 1.073 28 V CA -0.725 61.572 62.300 -0.006 0.000 0.956 28 V CB 2.255 34.118 31.823 0.066 0.000 1.023 28 V HN -0.071 nan 8.190 nan 0.000 0.435 29 D N 1.455 121.860 120.400 0.007 0.000 2.336 29 D HA 0.239 4.880 4.640 0.001 0.000 0.248 29 D C 0.614 176.922 176.300 0.013 0.000 1.326 29 D CA -0.402 53.610 54.000 0.019 0.000 0.973 29 D CB 1.706 42.508 40.800 0.003 0.000 1.255 29 D HN 0.681 nan 8.370 nan 0.000 0.558 30 Q N 1.721 121.540 119.800 0.031 0.000 2.472 30 Q HA -0.012 4.328 4.340 0.001 0.000 0.208 30 Q C 0.488 176.469 176.000 -0.030 0.000 0.958 30 Q CA 0.744 56.543 55.803 -0.006 0.000 0.932 30 Q CB 0.381 29.092 28.738 -0.045 0.000 1.007 30 Q HN 0.234 nan 8.270 nan 0.000 0.508 31 E N 2.219 122.408 120.200 -0.019 0.000 2.014 31 E HA -0.065 4.285 4.350 0.001 0.000 0.190 31 E C 1.524 178.114 176.600 -0.016 0.000 0.980 31 E CA 1.083 57.471 56.400 -0.021 0.000 0.807 31 E CB -0.122 29.572 29.700 -0.011 0.000 0.770 31 E HN 0.413 nan 8.360 nan 0.000 0.451 32 K N 0.007 120.400 120.400 -0.012 0.000 2.486 32 K HA 0.076 4.397 4.320 0.001 0.000 0.194 32 K C 0.457 177.047 176.600 -0.016 0.000 1.033 32 K CA 0.522 56.802 56.287 -0.012 0.000 1.004 32 K CB 0.164 32.658 32.500 -0.010 0.000 0.798 32 K HN 0.285 nan 8.250 nan 0.000 0.495 33 G N 2.092 110.881 108.800 -0.019 0.000 2.353 33 G HA2 -0.242 3.718 3.960 0.001 0.000 0.294 33 G HA3 -0.242 3.718 3.960 0.001 0.000 0.294 33 G C -0.432 174.447 174.900 -0.034 0.000 1.077 33 G CA -0.036 45.050 45.100 -0.023 0.000 1.098 33 G HN 0.148 nan 8.290 nan 0.000 0.511 34 L N -0.615 120.581 121.223 -0.044 0.000 2.370 34 L HA 0.820 5.161 4.340 0.001 0.000 0.266 34 L C 0.259 177.062 176.870 -0.111 0.000 1.002 34 L CA -1.213 53.589 54.840 -0.062 0.000 0.818 34 L CB 2.165 44.199 42.059 -0.042 0.000 1.325 34 L HN 0.131 nan 8.230 nan 0.000 0.418 35 L N 1.125 122.258 121.223 -0.150 0.000 2.386 35 L HA 0.461 4.801 4.340 0.001 0.000 0.271 35 L C -0.773 175.993 176.870 -0.175 0.000 0.993 35 L CA -0.643 54.047 54.840 -0.249 0.000 0.819 35 L CB 2.212 44.014 42.059 -0.429 0.000 1.294 35 L HN 0.495 nan 8.230 nan 0.000 0.414 36 D N 4.786 125.078 120.400 -0.182 0.000 2.343 36 D HA 0.127 4.768 4.640 0.001 0.000 0.255 36 D C -1.577 174.632 176.300 -0.151 0.000 1.187 36 D CA -1.581 52.350 54.000 -0.116 0.000 0.875 36 D CB 1.851 42.612 40.800 -0.065 0.000 1.136 36 D HN 0.277 nan 8.370 nan 0.000 0.469 37 P HA -0.090 nan 4.420 nan 0.000 0.228 37 P C 1.056 178.389 177.300 0.055 0.000 1.151 37 P CA 0.554 63.704 63.100 0.083 0.000 0.770 37 P CB 0.355 32.109 31.700 0.090 0.000 0.786 38 R N 0.299 120.790 120.500 -0.015 0.000 2.148 38 R HA -0.045 4.295 4.340 0.001 0.000 0.227 38 R C 2.508 178.742 176.300 -0.109 0.000 1.103 38 R CA 1.033 57.142 56.100 0.015 0.000 0.983 38 R CB -0.944 29.422 30.300 0.110 0.000 0.874 38 R HN 0.325 nan 8.270 nan 0.000 0.451 39 I N -2.084 118.278 120.570 -0.346 0.000 2.502 39 I HA -0.277 3.893 4.170 0.001 0.000 0.258 39 I C 0.889 176.630 176.117 -0.626 0.000 1.172 39 I CA 1.604 62.535 61.300 -0.615 0.000 1.430 39 I CB -0.285 37.062 38.000 -1.088 0.000 1.086 39 I HN 0.079 nan 8.210 nan 0.000 0.440 40 Y N 0.625 120.749 120.300 -0.294 0.000 2.458 40 Y HA 0.513 5.064 4.550 0.001 0.000 0.254 40 Y C 2.316 178.160 175.900 -0.094 0.000 1.120 40 Y CA 0.240 58.163 58.100 -0.295 0.000 1.282 40 Y CB 0.245 38.483 38.460 -0.369 0.000 1.109 40 Y HN 0.206 nan 8.280 nan 0.000 0.526 41 A N -1.258 121.622 122.820 0.101 0.000 2.226 41 A HA 0.049 4.369 4.320 0.001 0.000 0.207 41 A C 0.291 177.940 177.584 0.108 0.000 1.293 41 A CA -0.180 51.921 52.037 0.108 0.000 0.968 41 A CB 0.223 19.294 19.000 0.118 0.000 1.044 41 A HN 0.170 nan 8.150 nan 0.000 0.493 42 D N 0.310 120.780 120.400 0.116 0.000 2.343 42 D HA 0.133 4.773 4.640 0.001 0.000 0.255 42 D C 0.792 177.211 176.300 0.199 0.000 1.187 42 D CA 0.036 54.140 54.000 0.173 0.000 0.875 42 D CB 1.366 42.294 40.800 0.214 0.000 1.136 42 D HN 0.213 nan 8.370 nan 0.000 0.469 43 Q N 2.451 122.373 119.800 0.203 0.000 2.084 43 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 43 Q C 1.746 177.908 176.000 0.269 0.000 0.978 43 Q CA 1.575 57.512 55.803 0.223 0.000 0.844 43 Q CB -0.147 28.691 28.738 0.167 0.000 0.898 43 Q HN 0.429 nan 8.270 nan 0.000 0.426 44 S N 0.093 115.959 115.700 0.277 0.000 2.353 44 S HA -0.142 4.329 4.470 0.001 0.000 0.222 44 S C 1.811 176.528 174.600 0.194 0.000 1.035 44 S CA 1.396 59.775 58.200 0.299 0.000 1.025 44 S CB -0.517 62.979 63.200 0.494 0.000 0.902 44 S HN 0.413 nan 8.310 nan 0.000 0.440 45 L N -0.112 121.152 121.223 0.067 0.000 2.081 45 L HA -0.203 4.138 4.340 0.001 0.000 0.212 45 L C 2.365 179.301 176.870 0.110 0.000 1.080 45 L CA 1.729 56.501 54.840 -0.114 0.000 0.754 45 L CB -0.570 41.350 42.059 -0.231 0.000 0.893 45 L HN 0.388 nan 8.230 nan 0.000 0.433 46 Y N 1.084 121.449 120.300 0.109 0.000 2.145 46 Y HA -0.280 4.271 4.550 0.001 0.000 0.286 46 Y C 2.472 178.464 175.900 0.153 0.000 1.145 46 Y CA 1.880 60.083 58.100 0.173 0.000 1.148 46 Y CB -0.182 38.369 38.460 0.152 0.000 0.981 46 Y HN 0.132 nan 8.280 nan 0.000 0.507 47 E N -0.258 119.959 120.200 0.027 0.000 2.118 47 E HA -0.205 4.145 4.350 0.001 0.000 0.195 47 E C 2.130 178.678 176.600 -0.087 0.000 0.992 47 E CA 1.239 57.601 56.400 -0.062 0.000 0.804 47 E CB -0.241 29.501 29.700 0.070 0.000 0.741 47 E HN 0.350 nan 8.360 nan 0.000 0.458 48 L N 1.042 122.240 121.223 -0.041 0.000 2.046 48 L HA -0.194 4.147 4.340 0.001 0.000 0.208 48 L C 2.079 178.902 176.870 -0.078 0.000 1.077 48 L CA 1.785 56.586 54.840 -0.065 0.000 0.747 48 L CB -0.987 41.016 42.059 -0.093 0.000 0.896 48 L HN 0.253 nan 8.230 nan 0.000 0.432 49 E N -0.292 119.890 120.200 -0.029 0.000 2.097 49 E HA -0.249 4.102 4.350 0.001 0.000 0.196 49 E C 2.333 179.006 176.600 0.122 0.000 1.000 49 E CA 0.920 57.373 56.400 0.087 0.000 0.804 49 E CB -0.138 29.784 29.700 0.369 0.000 0.740 49 E HN 0.440 nan 8.360 nan 0.000 0.454 50 L N 0.664 121.871 121.223 -0.027 0.000 2.131 50 L HA -0.204 4.137 4.340 0.001 0.000 0.210 50 L C 2.626 179.517 176.870 0.035 0.000 1.092 50 L CA 1.199 56.033 54.840 -0.010 0.000 0.759 50 L CB -0.274 41.658 42.059 -0.212 0.000 0.903 50 L HN 0.227 nan 8.230 nan 0.000 0.435 51 E N -0.294 119.895 120.200 -0.017 0.000 2.057 51 E HA -0.106 4.244 4.350 0.001 0.000 0.190 51 E C 2.288 178.869 176.600 -0.031 0.000 0.969 51 E CA 0.230 56.616 56.400 -0.024 0.000 0.812 51 E CB 0.294 29.965 29.700 -0.048 0.000 0.777 51 E HN 0.250 nan 8.360 nan 0.000 0.455 52 R N 0.148 120.602 120.500 -0.077 0.000 2.173 52 R HA 0.059 4.399 4.340 0.001 0.000 0.208 52 R C 2.117 178.335 176.300 -0.138 0.000 1.035 52 R CA 0.543 56.558 56.100 -0.142 0.000 1.004 52 R CB 0.248 30.419 30.300 -0.215 0.000 0.917 52 R HN 0.175 nan 8.270 nan 0.000 0.462 53 V N -0.624 119.224 119.914 -0.111 0.000 2.635 53 V HA 0.009 4.130 4.120 0.001 0.000 0.233 53 V C 1.816 177.779 176.094 -0.218 0.000 1.097 53 V CA 0.912 63.109 62.300 -0.172 0.000 1.134 53 V CB -0.555 31.110 31.823 -0.264 0.000 0.841 53 V HN -0.012 nan 8.190 nan 0.000 0.496 54 F N 1.896 121.812 119.950 -0.056 0.000 2.325 54 F HA 0.092 4.620 4.527 0.001 0.000 0.299 54 F C 2.402 178.240 175.800 0.063 0.000 1.090 54 F CA 1.301 59.265 58.000 -0.060 0.000 1.392 54 F CB -0.921 37.999 39.000 -0.133 0.000 1.053 54 F HN 0.240 nan 8.300 nan 0.000 0.521 55 G N 0.478 109.410 108.800 0.219 0.000 2.448 55 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 55 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 55 G C 1.553 176.606 174.900 0.255 0.000 1.127 55 G CA 0.847 46.087 45.100 0.233 0.000 0.766 55 G HN 0.458 nan 8.290 nan 0.000 0.552 56 R N -1.044 119.568 120.500 0.186 0.000 2.541 56 R HA 0.341 4.681 4.340 0.001 0.000 0.332 56 R C -0.008 176.426 176.300 0.224 0.000 0.951 56 R CA -0.191 56.053 56.100 0.240 0.000 1.136 56 R CB 0.228 30.744 30.300 0.361 0.000 1.449 56 R HN 0.075 nan 8.270 nan 0.000 0.531 57 S N 1.085 116.865 115.700 0.132 0.000 2.617 57 S HA 0.239 4.710 4.470 0.001 0.000 0.269 57 S C -0.948 173.544 174.600 -0.181 0.000 1.292 57 S CA -0.581 57.691 58.200 0.120 0.000 1.010 57 S CB 0.507 63.805 63.200 0.165 0.000 0.944 57 S HN 0.230 nan 8.310 nan 0.000 0.536 58 W N 2.643 123.741 121.300 -0.337 0.000 2.388 58 W HA 0.444 5.105 4.660 0.001 0.000 0.308 58 W C -0.507 176.055 176.519 0.071 0.000 1.263 58 W CA -0.338 56.854 57.345 -0.256 0.000 1.286 58 W CB 0.041 29.152 29.460 -0.582 0.000 1.294 58 W HN 0.271 nan 8.180 nan 0.000 0.493 59 L N 5.131 126.529 121.223 0.292 0.000 2.329 59 L HA 0.449 4.789 4.340 0.001 0.000 0.279 59 L C -0.222 176.754 176.870 0.176 0.000 1.014 59 L CA -1.501 53.469 54.840 0.217 0.000 0.814 59 L CB 1.166 43.271 42.059 0.076 0.000 1.257 59 L HN 0.191 nan 8.230 nan 0.000 0.424 60 L N 3.356 124.591 121.223 0.021 0.000 2.410 60 L HA 0.168 4.509 4.340 0.001 0.000 0.273 60 L C 0.445 177.228 176.870 -0.145 0.000 1.152 60 L CA 0.564 55.216 54.840 -0.315 0.000 0.855 60 L CB 0.514 42.361 42.059 -0.354 0.000 1.129 60 L HN 0.581 nan 8.230 nan 0.000 0.463 61 L N 4.695 125.831 121.223 -0.146 0.000 2.609 61 L HA 0.499 4.840 4.340 0.001 0.000 0.230 61 L C 1.044 177.898 176.870 -0.028 0.000 1.087 61 L CA 0.476 55.280 54.840 -0.061 0.000 0.874 61 L CB -0.273 41.743 42.059 -0.071 0.000 1.114 61 L HN 0.909 nan 8.230 nan 0.000 0.488 62 G N -1.225 107.569 108.800 -0.010 0.000 2.366 62 G HA2 0.013 3.974 3.960 0.001 0.000 0.190 62 G HA3 0.013 3.974 3.960 0.001 0.000 0.190 62 G C -1.690 173.295 174.900 0.141 0.000 1.299 62 G CA -0.618 44.503 45.100 0.035 0.000 1.056 62 G HN 0.062 nan 8.290 nan 0.000 0.468 63 H N 0.485 119.600 119.070 0.073 0.000 2.851 63 H HA 0.447 5.003 4.556 0.001 0.000 0.372 63 H C 0.876 176.129 175.328 -0.124 0.000 1.158 63 H CA -0.136 55.838 56.048 -0.124 0.000 1.159 63 H CB 2.275 31.837 29.762 -0.333 0.000 1.757 63 H HN 0.621 nan 8.280 nan 0.000 0.546 64 E N 1.164 121.230 120.200 -0.223 0.000 2.219 64 E HA -0.165 4.185 4.350 0.001 0.000 0.198 64 E C 1.603 178.239 176.600 0.059 0.000 0.998 64 E CA 1.702 58.061 56.400 -0.069 0.000 0.818 64 E CB 0.307 29.919 29.700 -0.148 0.000 0.741 64 E HN 0.580 nan 8.360 nan 0.000 0.477 65 S N -0.403 115.416 115.700 0.197 0.000 2.461 65 S HA -0.114 4.356 4.470 0.001 0.000 0.228 65 S C 1.540 176.106 174.600 -0.057 0.000 1.005 65 S CA 0.660 58.873 58.200 0.021 0.000 0.942 65 S CB -0.440 62.709 63.200 -0.085 0.000 0.776 65 S HN 0.403 nan 8.310 nan 0.000 0.514 66 H N 1.277 120.346 119.070 -0.002 0.000 2.456 66 H HA 0.078 4.634 4.556 0.001 0.000 0.296 66 H C 0.817 176.113 175.328 -0.053 0.000 1.079 66 H CA 1.149 57.154 56.048 -0.071 0.000 1.322 66 H CB 0.084 29.770 29.762 -0.126 0.000 1.388 66 H HN 0.484 nan 8.280 nan 0.000 0.538 67 V N -1.728 118.240 119.914 0.090 0.000 2.468 67 V HA 0.218 4.339 4.120 0.001 0.000 0.256 67 V C -2.298 173.821 176.094 0.043 0.000 0.998 67 V CA -1.314 61.021 62.300 0.058 0.000 1.114 67 V CB 1.360 33.230 31.823 0.078 0.000 1.378 67 V HN 0.060 nan 8.190 nan 0.000 0.573 68 P HA 0.099 nan 4.420 nan 0.000 0.220 68 P C 0.372 177.686 177.300 0.024 0.000 1.152 68 P CA 1.155 64.267 63.100 0.021 0.000 0.812 68 P CB 0.674 32.380 31.700 0.010 0.000 0.792 69 E N -0.146 120.069 120.200 0.025 0.000 2.227 69 E HA 0.233 4.583 4.350 0.001 0.000 0.268 69 E C -0.027 176.601 176.600 0.047 0.000 0.990 69 E CA -0.588 55.829 56.400 0.029 0.000 0.856 69 E CB 0.109 29.820 29.700 0.019 0.000 1.159 69 E HN -0.137 nan 8.360 nan 0.000 0.401 70 T N 1.081 115.662 114.554 0.046 0.000 2.822 70 T HA 0.267 4.618 4.350 0.001 0.000 0.288 70 T C 1.158 175.903 174.700 0.075 0.000 0.991 70 T CA 1.266 63.402 62.100 0.060 0.000 1.176 70 T CB -0.021 68.874 68.868 0.044 0.000 0.951 70 T HN 0.700 nan 8.240 nan 0.000 0.526 71 G N 3.604 112.472 108.800 0.114 0.000 2.241 71 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 71 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 71 G C -0.062 174.971 174.900 0.223 0.000 0.998 71 G CA -0.219 44.970 45.100 0.149 0.000 0.621 71 G HN 0.685 nan 8.290 nan 0.000 0.519 72 D N 0.924 121.412 120.400 0.148 0.000 2.455 72 D HA 0.515 5.155 4.640 0.001 0.000 0.241 72 D C 0.416 176.841 176.300 0.208 0.000 1.138 72 D CA 0.806 54.863 54.000 0.096 0.000 0.877 72 D CB 0.289 41.107 40.800 0.031 0.000 1.187 72 D HN 0.574 nan 8.370 nan 0.000 0.451 73 F N 0.686 120.700 119.950 0.107 0.000 2.599 73 F HA 0.647 5.174 4.527 0.001 0.000 0.311 73 F C -1.883 173.944 175.800 0.045 0.000 1.076 73 F CA -1.469 56.598 58.000 0.112 0.000 0.937 73 F CB 1.022 40.173 39.000 0.253 0.000 1.282 73 F HN 0.106 nan 8.300 nan 0.000 0.460 74 L N 3.055 124.423 121.223 0.242 0.000 2.385 74 L HA 0.893 5.233 4.340 0.001 0.000 0.273 74 L C -1.036 175.918 176.870 0.140 0.000 0.990 74 L CA -0.872 54.038 54.840 0.117 0.000 0.821 74 L CB 1.723 43.774 42.059 -0.014 0.000 1.279 74 L HN 1.036 nan 8.230 nan 0.000 0.412 75 A N 3.435 126.351 122.820 0.160 0.000 2.252 75 A HA 0.724 5.044 4.320 0.001 0.000 0.309 75 A C -0.072 177.560 177.584 0.081 0.000 1.285 75 A CA 0.087 52.148 52.037 0.040 0.000 0.900 75 A CB 0.650 19.686 19.000 0.060 0.000 1.157 75 A HN 0.813 nan 8.150 nan 0.000 0.536 76 T N 1.165 115.673 114.554 -0.077 0.000 2.591 76 T HA 0.720 5.071 4.350 0.001 0.000 0.274 76 T C -1.372 173.011 174.700 -0.528 0.000 0.945 76 T CA -0.300 61.762 62.100 -0.064 0.000 1.087 76 T CB 0.572 69.465 68.868 0.042 0.000 1.416 76 T HN 0.467 nan 8.240 nan 0.000 0.514 77 Y N -0.131 119.854 120.300 -0.525 0.000 2.602 77 Y HA 0.749 5.299 4.550 0.001 0.000 0.342 77 Y C -0.134 175.600 175.900 -0.277 0.000 1.029 77 Y CA -0.958 56.816 58.100 -0.544 0.000 1.080 77 Y CB 2.332 40.124 38.460 -1.114 0.000 1.284 77 Y HN 0.438 nan 8.280 nan 0.000 0.485 78 M N 2.062 121.673 119.600 0.018 0.000 2.098 78 M HA 0.407 4.887 4.480 0.001 0.000 0.265 78 M C 0.303 176.669 176.300 0.110 0.000 0.940 78 M CA -0.116 55.221 55.300 0.061 0.000 1.007 78 M CB 1.534 34.127 32.600 -0.011 0.000 1.823 78 M HN 0.954 nan 8.290 nan 0.000 0.453 79 G N 2.340 111.127 108.800 -0.021 0.000 2.574 79 G HA2 -0.257 3.703 3.960 0.001 0.000 0.301 79 G HA3 -0.257 3.703 3.960 0.001 0.000 0.301 79 G C 0.311 175.102 174.900 -0.183 0.000 1.166 79 G CA 0.500 45.421 45.100 -0.297 0.000 0.971 79 G HN 0.715 nan 8.290 nan 0.000 0.542 80 E N 1.476 121.627 120.200 -0.082 0.000 2.501 80 E HA 0.163 4.513 4.350 0.001 0.000 0.200 80 E C -0.603 176.095 176.600 0.163 0.000 1.016 80 E CA -0.158 56.240 56.400 -0.003 0.000 0.921 80 E CB 0.492 30.184 29.700 -0.013 0.000 1.034 80 E HN 0.442 nan 8.360 nan 0.000 0.468 81 D N 3.446 123.953 120.400 0.178 0.000 2.313 81 D HA 0.146 4.786 4.640 0.001 0.000 0.239 81 D C -2.342 173.995 176.300 0.060 0.000 1.142 81 D CA -1.614 52.479 54.000 0.155 0.000 0.847 81 D CB 1.545 42.472 40.800 0.213 0.000 1.082 81 D HN -0.021 nan 8.370 nan 0.000 0.480 82 P HA 0.033 nan 4.420 nan 0.000 0.276 82 P C -0.272 176.838 177.300 -0.317 0.000 1.235 82 P CA -0.353 62.405 63.100 -0.570 0.000 0.772 82 P CB 1.127 32.573 31.700 -0.423 0.000 0.871 83 V N 1.777 121.455 119.914 -0.393 0.000 2.914 83 V HA 0.667 4.787 4.120 0.001 0.000 0.314 83 V C -0.693 175.152 176.094 -0.416 0.000 1.084 83 V CA -1.097 61.019 62.300 -0.308 0.000 0.963 83 V CB 2.278 33.956 31.823 -0.241 0.000 1.025 83 V HN 0.192 nan 8.190 nan 0.000 0.432 84 V N 4.395 123.936 119.914 -0.621 0.000 2.417 84 V HA 0.516 4.637 4.120 0.001 0.000 0.291 84 V C -0.007 175.718 176.094 -0.615 0.000 1.024 84 V CA -0.343 61.536 62.300 -0.702 0.000 0.861 84 V CB 1.442 32.581 31.823 -1.140 0.000 0.985 84 V HN 1.048 nan 8.190 nan 0.000 0.436 85 M N 6.493 125.930 119.600 -0.273 0.000 2.088 85 M HA 0.736 5.216 4.480 0.001 0.000 0.346 85 M C -1.474 174.834 176.300 0.014 0.000 1.111 85 M CA -0.254 54.969 55.300 -0.129 0.000 1.017 85 M CB 1.319 33.881 32.600 -0.064 0.000 1.568 85 M HN 0.567 nan 8.290 nan 0.000 0.445 86 V N 5.229 125.185 119.914 0.071 0.000 2.789 86 V HA 0.641 4.761 4.120 0.001 0.000 0.311 86 V C -1.209 174.997 176.094 0.188 0.000 1.073 86 V CA -0.815 61.614 62.300 0.216 0.000 0.921 86 V CB 2.268 34.315 31.823 0.372 0.000 1.009 86 V HN 0.973 nan 8.190 nan 0.000 0.426 87 R N 4.880 125.486 120.500 0.176 0.000 2.265 87 R HA 0.456 4.797 4.340 0.001 0.000 0.314 87 R C -0.145 176.236 176.300 0.135 0.000 1.053 87 R CA -0.081 56.096 56.100 0.128 0.000 0.931 87 R CB 0.747 31.105 30.300 0.096 0.000 1.024 87 R HN 0.744 nan 8.270 nan 0.000 0.457 88 Q N 3.061 122.928 119.800 0.112 0.000 2.317 88 Q HA 0.059 4.400 4.340 0.001 0.000 0.229 88 Q C 0.536 176.579 176.000 0.072 0.000 0.984 88 Q CA -0.185 55.679 55.803 0.101 0.000 0.911 88 Q CB 0.904 29.695 28.738 0.089 0.000 1.217 88 Q HN 0.676 nan 8.270 nan 0.000 0.501 89 K N 1.118 121.555 120.400 0.062 0.000 2.074 89 K HA -0.205 4.115 4.320 0.001 0.000 0.209 89 K C 0.895 177.516 176.600 0.034 0.000 1.048 89 K CA 1.959 58.272 56.287 0.043 0.000 0.926 89 K CB 0.093 32.614 32.500 0.035 0.000 0.713 89 K HN 0.642 nan 8.250 nan 0.000 0.444 90 D N -0.327 120.094 120.400 0.035 0.000 2.363 90 D HA -0.114 4.526 4.640 0.001 0.000 0.226 90 D C 0.196 176.511 176.300 0.025 0.000 1.020 90 D CA 0.633 54.648 54.000 0.027 0.000 0.892 90 D CB 0.168 40.983 40.800 0.025 0.000 0.900 90 D HN 0.305 nan 8.370 nan 0.000 0.531 91 K N -1.363 119.056 120.400 0.032 0.000 3.534 91 K HA -0.135 4.186 4.320 0.001 0.000 0.264 91 K C 0.149 176.768 176.600 0.031 0.000 1.227 91 K CA 0.790 57.094 56.287 0.028 0.000 0.971 91 K CB -1.798 30.711 32.500 0.016 0.000 1.352 91 K HN 0.385 nan 8.250 nan 0.000 0.524 92 S N 0.832 116.554 115.700 0.038 0.000 2.600 92 S HA 0.523 4.994 4.470 0.001 0.000 0.265 92 S C 0.356 174.992 174.600 0.060 0.000 1.325 92 S CA -0.656 57.570 58.200 0.044 0.000 1.002 92 S CB 1.008 64.236 63.200 0.047 0.000 0.921 92 S HN 0.245 nan 8.310 nan 0.000 0.554 93 I N 1.632 122.239 120.570 0.062 0.000 2.377 93 I HA 0.401 4.572 4.170 0.001 0.000 0.293 93 I C 0.148 176.320 176.117 0.090 0.000 0.987 93 I CA -0.725 60.620 61.300 0.075 0.000 1.185 93 I CB 1.421 39.453 38.000 0.054 0.000 1.341 93 I HN 0.490 nan 8.210 nan 0.000 0.455 94 K N 5.349 125.824 120.400 0.125 0.000 2.156 94 K HA 0.689 5.010 4.320 0.001 0.000 0.254 94 K C -1.070 175.603 176.600 0.121 0.000 0.950 94 K CA -0.782 55.601 56.287 0.160 0.000 0.849 94 K CB 2.835 35.479 32.500 0.241 0.000 1.100 94 K HN 0.251 nan 8.250 nan 0.000 0.434 95 V N 4.136 124.103 119.914 0.088 0.000 2.482 95 V HA 0.480 4.601 4.120 0.001 0.000 0.295 95 V C -1.069 175.047 176.094 0.037 0.000 1.026 95 V CA -0.867 61.387 62.300 -0.076 0.000 0.856 95 V CB 0.688 32.415 31.823 -0.160 0.000 1.001 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 F N 3.332 123.255 119.950 -0.044 0.000 2.588 96 F HA 0.806 5.333 4.527 0.001 0.000 0.310 96 F C -0.838 174.992 175.800 0.049 0.000 1.082 96 F CA -1.640 56.383 58.000 0.037 0.000 0.929 96 F CB 1.310 40.307 39.000 -0.005 0.000 1.254 96 F HN 0.328 nan 8.300 nan 0.000 0.455 97 L N 2.908 124.350 121.223 0.365 0.000 2.559 97 L HA 0.103 4.443 4.340 0.001 0.000 0.282 97 L C 0.666 177.569 176.870 0.055 0.000 1.232 97 L CA 0.529 55.501 54.840 0.221 0.000 0.885 97 L CB -0.053 42.092 42.059 0.144 0.000 1.131 97 L HN 0.792 nan 8.230 nan 0.000 0.498 98 N N 4.799 123.449 118.700 -0.083 0.000 3.111 98 N HA 0.068 4.809 4.740 0.001 0.000 0.302 98 N C -1.009 174.456 175.510 -0.074 0.000 1.317 98 N CA 0.227 53.188 53.050 -0.147 0.000 1.151 98 N CB -0.257 38.088 38.487 -0.236 0.000 1.456 98 N HN 0.667 nan 8.380 nan 0.000 0.547 99 Q N 0.776 120.560 119.800 -0.026 0.000 2.263 99 Q HA 0.195 4.536 4.340 0.001 0.000 0.262 99 Q C -1.273 174.749 176.000 0.037 0.000 0.984 99 Q CA -0.614 55.192 55.803 0.005 0.000 0.813 99 Q CB 1.462 30.207 28.738 0.011 0.000 1.299 99 Q HN 0.293 nan 8.270 nan 0.000 0.428 100 C N 4.245 123.585 119.300 0.067 0.000 2.648 100 C HA 0.217 4.678 4.460 0.001 0.000 0.415 100 C C 1.563 176.653 174.990 0.167 0.000 1.366 100 C CA 0.023 59.140 59.018 0.166 0.000 1.756 100 C CB -0.277 27.573 27.740 0.182 0.000 2.549 100 C HN 0.925 nan 8.230 nan 0.000 0.597 101 R N 2.262 122.943 120.500 0.303 0.000 2.307 101 R HA -0.042 4.298 4.340 0.001 0.000 0.199 101 R C 1.951 178.380 176.300 0.215 0.000 1.000 101 R CA 0.410 56.714 56.100 0.340 0.000 1.023 101 R CB -0.296 30.360 30.300 0.593 0.000 0.908 101 R HN 0.852 nan 8.270 nan 0.000 0.473 102 H N 0.559 119.468 119.070 -0.268 0.000 2.267 102 H HA -0.040 4.516 4.556 0.001 0.000 0.302 102 H C 1.000 176.149 175.328 -0.298 0.000 1.056 102 H CA 1.456 57.120 56.048 -0.641 0.000 1.269 102 H CB 0.465 29.306 29.762 -1.536 0.000 1.385 102 H HN -0.073 nan 8.280 nan 0.000 0.501 103 R N -0.981 119.303 120.500 -0.361 0.000 2.569 103 R HA 0.174 4.514 4.340 0.001 0.000 0.422 103 R C 0.263 176.557 176.300 -0.009 0.000 0.980 103 R CA 0.654 56.596 56.100 -0.263 0.000 1.164 103 R CB 0.688 30.748 30.300 -0.399 0.000 1.520 103 R HN 0.672 nan 8.270 nan 0.000 0.567 104 G N 0.595 109.410 108.800 0.025 0.000 2.157 104 G HA2 -0.296 3.664 3.960 0.001 0.000 0.239 104 G HA3 -0.296 3.664 3.960 0.001 0.000 0.239 104 G C 0.014 174.959 174.900 0.074 0.000 0.982 104 G CA 0.262 45.393 45.100 0.053 0.000 0.650 104 G HN 0.243 nan 8.290 nan 0.000 0.527 105 M N 1.057 120.728 119.600 0.120 0.000 2.245 105 M HA 0.516 4.996 4.480 0.001 0.000 0.330 105 M C 0.871 177.209 176.300 0.064 0.000 1.098 105 M CA -0.923 54.443 55.300 0.112 0.000 1.172 105 M CB 0.361 33.073 32.600 0.186 0.000 1.467 105 M HN 0.277 nan 8.290 nan 0.000 0.454 106 R N 3.817 124.337 120.500 0.034 0.000 2.421 106 R HA 0.131 4.472 4.340 0.001 0.000 0.305 106 R C 0.609 176.917 176.300 0.014 0.000 1.039 106 R CA 0.110 56.211 56.100 0.002 0.000 1.003 106 R CB -0.027 30.270 30.300 -0.004 0.000 0.959 106 R HN 0.922 nan 8.270 nan 0.000 0.427 107 I N 2.696 123.246 120.570 -0.033 0.000 2.333 107 I HA -0.126 4.044 4.170 0.001 0.000 0.246 107 I C 0.892 177.008 176.117 -0.003 0.000 1.106 107 I CA 0.566 61.853 61.300 -0.022 0.000 1.411 107 I CB 0.225 38.113 38.000 -0.186 0.000 1.082 107 I HN 0.528 nan 8.210 nan 0.000 0.420 108 C N 1.783 121.009 119.300 -0.123 0.000 2.301 108 C HA 0.407 4.867 4.460 0.001 0.000 0.323 108 C C 1.293 176.254 174.990 -0.049 0.000 1.265 108 C CA -0.556 58.383 59.018 -0.131 0.000 1.503 108 C CB 0.169 27.616 27.740 -0.488 0.000 2.195 108 C HN 0.365 nan 8.230 nan 0.000 0.477 109 R N 2.818 123.343 120.500 0.043 0.000 2.437 109 R HA 0.180 4.520 4.340 0.001 0.000 0.257 109 R C 0.627 176.991 176.300 0.107 0.000 0.927 109 R CA 0.057 56.197 56.100 0.066 0.000 1.078 109 R CB 0.530 30.870 30.300 0.066 0.000 1.161 109 R HN 0.805 nan 8.270 nan 0.000 0.529 110 S N -0.971 114.836 115.700 0.179 0.000 2.704 110 S HA 0.279 4.750 4.470 0.001 0.000 0.305 110 S C 0.196 174.949 174.600 0.254 0.000 1.107 110 S CA -0.903 57.427 58.200 0.216 0.000 0.993 110 S CB 1.988 65.351 63.200 0.272 0.000 1.110 110 S HN -0.179 nan 8.310 nan 0.000 0.534 111 D N 1.037 121.530 120.400 0.155 0.000 2.117 111 D HA 0.307 4.948 4.640 0.001 0.000 0.198 111 D C 0.786 177.148 176.300 0.103 0.000 0.982 111 D CA 1.883 55.940 54.000 0.096 0.000 0.828 111 D CB -0.172 40.624 40.800 -0.006 0.000 0.967 111 D HN 0.840 nan 8.370 nan 0.000 0.464 112 A N -1.966 120.857 122.820 0.004 0.000 2.540 112 A HA 0.687 5.007 4.320 0.001 0.000 0.291 112 A C -0.134 176.995 177.584 -0.758 0.000 1.083 112 A CA -0.017 51.804 52.037 -0.360 0.000 0.650 112 A CB 1.168 20.020 19.000 -0.247 0.000 1.292 112 A HN 0.391 nan 8.150 nan 0.000 0.435 113 G N -0.247 107.849 108.800 -1.173 0.000 2.320 113 G HA2 0.345 4.306 3.960 0.001 0.000 0.274 113 G HA3 0.345 4.306 3.960 0.001 0.000 0.274 113 G C -1.606 172.806 174.900 -0.814 0.000 1.324 113 G CA -0.105 44.495 45.100 -0.833 0.000 0.957 113 G HN 1.245 nan 8.290 nan 0.000 0.481 114 N N 0.321 118.895 118.700 -0.209 0.000 2.314 114 N HA 0.672 5.412 4.740 0.001 0.000 0.294 114 N C -0.497 175.157 175.510 0.240 0.000 1.029 114 N CA 0.217 53.304 53.050 0.063 0.000 0.845 114 N CB 1.959 40.454 38.487 0.014 0.000 1.321 114 N HN 1.229 nan 8.380 nan 0.000 0.481 115 A N 2.741 125.699 122.820 0.230 0.000 2.386 115 A HA 0.456 4.777 4.320 0.001 0.000 0.311 115 A C 0.285 177.792 177.584 -0.129 0.000 1.068 115 A CA -0.593 51.396 52.037 -0.079 0.000 0.743 115 A CB 1.263 19.854 19.000 -0.682 0.000 1.258 115 A HN 0.693 nan 8.150 nan 0.000 0.429 116 K N 0.450 120.760 120.400 -0.150 0.000 2.361 116 K HA 0.495 4.816 4.320 0.001 0.000 0.194 116 K C 0.400 176.921 176.600 -0.131 0.000 1.032 116 K CA 1.130 57.360 56.287 -0.096 0.000 1.048 116 K CB 0.463 32.932 32.500 -0.053 0.000 0.842 116 K HN 1.132 nan 8.250 nan 0.000 0.526 117 A N 0.495 123.146 122.820 -0.281 0.000 2.522 117 A HA 0.644 4.964 4.320 0.001 0.000 0.291 117 A C -1.862 175.437 177.584 -0.474 0.000 1.039 117 A CA -0.889 51.017 52.037 -0.217 0.000 0.643 117 A CB 0.333 19.299 19.000 -0.056 0.000 1.310 117 A HN 0.044 nan 8.150 nan 0.000 0.436 118 F N 0.664 120.688 119.950 0.124 0.000 2.507 118 F HA 0.614 5.141 4.527 0.001 0.000 0.328 118 F C 0.377 176.326 175.800 0.248 0.000 1.136 118 F CA -0.231 57.849 58.000 0.132 0.000 0.930 118 F CB 2.884 41.943 39.000 0.097 0.000 1.166 118 F HN 0.417 nan 8.300 nan 0.000 0.436 119 T N 2.106 116.868 114.554 0.346 0.000 2.797 119 T HA 0.210 4.560 4.350 0.001 0.000 0.279 119 T C -0.605 174.290 174.700 0.325 0.000 0.991 119 T CA -0.518 61.774 62.100 0.320 0.000 0.979 119 T CB 1.305 70.287 68.868 0.190 0.000 0.943 119 T HN 0.771 nan 8.240 nan 0.000 0.444 120 C N 3.652 123.192 119.300 0.400 0.000 2.653 120 C HA 0.273 4.733 4.460 0.001 0.000 0.421 120 C C 2.160 177.294 174.990 0.239 0.000 1.334 120 C CA 0.196 59.411 59.018 0.329 0.000 1.885 120 C CB -0.631 27.357 27.740 0.414 0.000 2.645 120 C HN 1.070 nan 8.230 nan 0.000 0.601 121 S N 4.034 119.842 115.700 0.179 0.000 2.470 121 S HA -0.084 4.387 4.470 0.001 0.000 0.225 121 S C 1.539 176.219 174.600 0.134 0.000 1.006 121 S CA 0.619 58.896 58.200 0.128 0.000 0.934 121 S CB -0.526 62.717 63.200 0.072 0.000 0.778 121 S HN 0.943 nan 8.310 nan 0.000 0.517 122 Y N 1.840 122.120 120.300 -0.034 0.000 2.090 122 Y HA -0.152 4.398 4.550 0.001 0.000 0.274 122 Y C 1.959 177.643 175.900 -0.360 0.000 1.110 122 Y CA 1.715 59.679 58.100 -0.227 0.000 1.092 122 Y CB 0.053 38.380 38.460 -0.223 0.000 0.992 122 Y HN 0.410 nan 8.280 nan 0.000 0.479 123 H N -1.544 117.644 119.070 0.198 0.000 2.784 123 H HA 0.277 4.833 4.556 0.001 0.000 0.273 123 H C 0.965 176.408 175.328 0.192 0.000 1.112 123 H CA 0.432 56.536 56.048 0.093 0.000 1.162 123 H CB 0.975 30.663 29.762 -0.124 0.000 1.586 123 H HN 0.543 nan 8.280 nan 0.000 0.548 124 G N 0.276 109.253 108.800 0.295 0.000 2.143 124 G HA2 -0.289 3.671 3.960 0.001 0.000 0.248 124 G HA3 -0.289 3.671 3.960 0.001 0.000 0.248 124 G C -0.372 174.727 174.900 0.332 0.000 0.991 124 G CA -0.257 45.008 45.100 0.276 0.000 0.689 124 G HN 0.232 nan 8.290 nan 0.000 0.522 125 W N 0.749 122.098 121.300 0.081 0.000 2.385 125 W HA 0.505 5.165 4.660 0.001 0.000 0.336 125 W C 0.663 177.122 176.519 -0.099 0.000 1.351 125 W CA 0.093 57.406 57.345 -0.053 0.000 1.295 125 W CB 0.083 29.532 29.460 -0.018 0.000 1.239 125 W HN 0.716 nan 8.180 nan 0.000 0.565 126 A N 5.126 127.883 122.820 -0.105 0.000 2.324 126 A HA 0.809 5.129 4.320 0.001 0.000 0.330 126 A C -1.742 175.662 177.584 -0.301 0.000 1.165 126 A CA -0.515 51.481 52.037 -0.069 0.000 0.813 126 A CB 0.726 19.715 19.000 -0.019 0.000 1.197 126 A HN 0.483 nan 8.150 nan 0.000 0.484 127 Y N 0.594 120.967 120.300 0.121 0.000 2.536 127 Y HA 0.457 5.008 4.550 0.001 0.000 0.347 127 Y C 0.154 176.109 175.900 0.091 0.000 1.000 127 Y CA -1.023 57.133 58.100 0.093 0.000 1.051 127 Y CB 1.688 40.219 38.460 0.119 0.000 1.259 127 Y HN 0.847 nan 8.280 nan 0.000 0.468 128 D N 0.575 121.086 120.400 0.186 0.000 2.451 128 D HA 0.129 4.770 4.640 0.001 0.000 0.259 128 D C 1.025 177.456 176.300 0.217 0.000 1.201 128 D CA -0.581 53.498 54.000 0.132 0.000 1.028 128 D CB 0.581 41.415 40.800 0.056 0.000 1.095 128 D HN 0.622 nan 8.370 nan 0.000 0.539 129 I N -3.753 116.929 120.570 0.186 0.000 3.083 129 I HA 0.070 4.240 4.170 0.001 0.000 0.273 129 I C 1.514 177.820 176.117 0.316 0.000 1.297 129 I CA 0.895 62.395 61.300 0.333 0.000 1.452 129 I CB -0.328 37.803 38.000 0.218 0.000 1.078 129 I HN 0.316 nan 8.210 nan 0.000 0.484 130 A N 1.236 124.135 122.820 0.131 0.000 2.238 130 A HA 0.482 4.802 4.320 0.001 0.000 0.210 130 A C 1.911 179.342 177.584 -0.255 0.000 1.179 130 A CA 0.500 52.562 52.037 0.042 0.000 0.827 130 A CB -0.563 18.457 19.000 0.035 0.000 0.856 130 A HN 0.842 nan 8.150 nan 0.000 0.488 131 G N -0.432 108.067 108.800 -0.502 0.000 2.132 131 G HA2 -0.261 3.699 3.960 0.001 0.000 0.234 131 G HA3 -0.261 3.699 3.960 0.001 0.000 0.234 131 G C 0.141 174.888 174.900 -0.256 0.000 0.989 131 G CA 0.446 44.967 45.100 -0.966 0.000 0.676 131 G HN 0.702 nan 8.290 nan 0.000 0.522 132 K N 0.383 120.744 120.400 -0.064 0.000 2.258 132 K HA 0.547 4.867 4.320 0.001 0.000 0.284 132 K C 0.537 177.177 176.600 0.066 0.000 1.051 132 K CA -0.979 55.312 56.287 0.007 0.000 0.923 132 K CB 0.466 32.952 32.500 -0.024 0.000 1.046 132 K HN 0.194 nan 8.250 nan 0.000 0.474 133 L N 6.617 127.864 121.223 0.040 0.000 2.500 133 L HA 0.016 4.356 4.340 0.001 0.000 0.272 133 L C 0.339 177.061 176.870 -0.246 0.000 1.149 133 L CA 0.545 55.254 54.840 -0.218 0.000 0.897 133 L CB 1.028 42.978 42.059 -0.181 0.000 1.178 133 L HN 0.621 nan 8.230 nan 0.000 0.473 134 V N 1.407 121.152 119.914 -0.283 0.000 3.548 134 V HA 0.448 4.569 4.120 0.001 0.000 0.279 134 V C 0.316 176.275 176.094 -0.226 0.000 1.446 134 V CA -0.109 62.069 62.300 -0.203 0.000 1.023 134 V CB -0.267 31.485 31.823 -0.117 0.000 0.820 134 V HN 0.857 nan 8.190 nan 0.000 0.438 135 N N 0.113 118.634 118.700 -0.297 0.000 2.493 135 N HA 0.416 5.157 4.740 0.001 0.000 0.279 135 N C -2.054 173.233 175.510 -0.371 0.000 1.082 135 N CA -0.080 52.805 53.050 -0.274 0.000 0.963 135 N CB 2.999 41.383 38.487 -0.172 0.000 1.627 135 N HN 0.046 nan 8.380 nan 0.000 0.499 136 V N 4.276 123.948 119.914 -0.404 0.000 2.350 136 V HA 0.408 4.529 4.120 0.001 0.000 0.285 136 V C -2.144 173.836 176.094 -0.190 0.000 1.014 136 V CA -1.625 60.373 62.300 -0.503 0.000 0.831 136 V CB 1.373 32.738 31.823 -0.763 0.000 1.000 136 V HN 0.572 nan 8.190 nan 0.000 0.433 137 P HA 0.208 nan 4.420 nan 0.000 0.264 137 P C 0.039 177.412 177.300 0.121 0.000 1.193 137 P CA 0.288 63.359 63.100 -0.049 0.000 0.763 137 P CB -0.060 31.693 31.700 0.088 0.000 0.810 138 F N -0.277 119.695 119.950 0.036 0.000 2.988 138 F HA -0.250 4.278 4.527 0.001 0.000 0.287 138 F C 1.697 177.552 175.800 0.092 0.000 0.781 138 F CA 0.944 58.974 58.000 0.050 0.000 1.221 138 F CB -2.038 36.989 39.000 0.046 0.000 1.392 138 F HN 0.383 nan 8.300 nan 0.000 0.425 139 E N 1.173 121.472 120.200 0.165 0.000 2.070 139 E HA -0.302 4.048 4.350 0.001 0.000 0.197 139 E C 2.435 179.160 176.600 0.207 0.000 1.004 139 E CA 2.276 58.785 56.400 0.182 0.000 0.805 139 E CB -0.013 29.681 29.700 -0.010 0.000 0.744 139 E HN 0.611 nan 8.360 nan 0.000 0.451 140 K N 0.818 121.291 120.400 0.121 0.000 2.009 140 K HA -0.230 4.091 4.320 0.001 0.000 0.210 140 K C 1.878 178.550 176.600 0.120 0.000 1.049 140 K CA 2.045 58.392 56.287 0.102 0.000 0.929 140 K CB -1.000 31.537 32.500 0.061 0.000 0.714 140 K HN 0.208 nan 8.250 nan 0.000 0.440 141 E N -0.823 119.466 120.200 0.148 0.000 2.285 141 E HA 0.215 4.565 4.350 0.001 0.000 0.194 141 E C 1.791 178.421 176.600 0.050 0.000 0.997 141 E CA 1.061 57.528 56.400 0.112 0.000 0.845 141 E CB 0.336 30.136 29.700 0.166 0.000 0.782 141 E HN 0.603 nan 8.360 nan 0.000 0.491 142 A N -1.098 121.762 122.820 0.067 0.000 2.312 142 A HA 0.338 4.659 4.320 0.001 0.000 0.215 142 A C 0.244 177.637 177.584 -0.319 0.000 1.256 142 A CA -0.178 51.788 52.037 -0.118 0.000 0.966 142 A CB 0.409 19.329 19.000 -0.133 0.000 1.053 142 A HN 0.091 nan 8.150 nan 0.000 0.510 154 D N 5.925 125.976 120.400 -0.582 0.000 2.469 154 D HA 0.320 4.961 4.640 0.001 0.000 0.251 154 D C 0.499 176.409 176.300 -0.651 0.000 1.173 154 D CA -0.352 53.340 54.000 -0.513 0.000 0.882 154 D CB 1.728 42.426 40.800 -0.171 0.000 1.129 154 D HN 0.678 nan 8.370 nan 0.000 0.549 155 K N 1.918 121.818 120.400 -0.834 0.000 2.160 155 K HA -0.158 4.162 4.320 0.001 0.000 0.206 155 K C 1.518 177.966 176.600 -0.253 0.000 1.047 155 K CA 1.348 57.271 56.287 -0.606 0.000 0.930 155 K CB 0.067 32.272 32.500 -0.492 0.000 0.720 155 K HN 0.459 nan 8.250 nan 0.000 0.450 156 A N 0.995 123.689 122.820 -0.211 0.000 2.239 156 A HA -0.115 4.205 4.320 0.001 0.000 0.209 156 A C 1.109 178.632 177.584 -0.103 0.000 1.171 156 A CA 1.032 52.994 52.037 -0.125 0.000 0.768 156 A CB -0.120 18.811 19.000 -0.115 0.000 0.790 156 A HN 0.320 nan 8.150 nan 0.000 0.478 157 E N -2.897 117.238 120.200 -0.109 0.000 2.583 157 E HA 0.076 4.426 4.350 0.001 0.000 0.213 157 E C -0.383 175.959 176.600 -0.430 0.000 0.989 157 E CA -0.198 56.066 56.400 -0.226 0.000 0.991 157 E CB 0.241 29.804 29.700 -0.229 0.000 1.040 157 E HN 0.813 nan 8.360 nan 0.000 0.481 158 W N 0.829 122.124 121.300 -0.009 0.000 2.190 158 W HA 0.333 4.994 4.660 0.001 0.000 0.337 158 W C 0.677 177.340 176.519 0.240 0.000 0.911 158 W CA -0.630 56.802 57.345 0.145 0.000 1.925 158 W CB 1.049 30.649 29.460 0.234 0.000 1.134 158 W HN -0.065 nan 8.180 nan 0.000 0.536 159 G N 1.682 110.649 108.800 0.278 0.000 2.504 159 G HA2 0.461 4.421 3.960 0.001 0.000 0.288 159 G HA3 0.461 4.421 3.960 0.001 0.000 0.288 159 G C -2.196 172.828 174.900 0.206 0.000 1.182 159 G CA -1.138 44.152 45.100 0.316 0.000 0.894 159 G HN -0.291 nan 8.290 nan 0.000 0.521 160 P HA 0.007 nan 4.420 nan 0.000 0.264 160 P C 0.131 177.502 177.300 0.119 0.000 1.183 160 P CA -0.432 62.736 63.100 0.114 0.000 0.763 160 P CB 0.769 32.534 31.700 0.108 0.000 0.807 161 L N 3.305 124.585 121.223 0.095 0.000 2.559 161 L HA -0.055 4.286 4.340 0.001 0.000 0.282 161 L C 0.312 177.368 176.870 0.310 0.000 1.232 161 L CA 1.109 56.011 54.840 0.104 0.000 0.885 161 L CB -0.279 41.736 42.059 -0.075 0.000 1.131 161 L HN 0.309 nan 8.230 nan 0.000 0.498 162 Q N 4.465 124.438 119.800 0.289 0.000 2.293 162 Q HA 0.578 4.919 4.340 0.001 0.000 0.261 162 Q C -0.401 175.799 176.000 0.332 0.000 0.960 162 Q CA -0.499 55.489 55.803 0.308 0.000 0.882 162 Q CB 1.703 30.548 28.738 0.177 0.000 1.275 162 Q HN 0.887 nan 8.270 nan 0.000 0.445 163 A N 3.156 126.076 122.820 0.167 0.000 2.304 163 A HA 0.459 4.779 4.320 0.001 0.000 0.271 163 A C -0.015 177.536 177.584 -0.055 0.000 1.091 163 A CA -0.470 51.498 52.037 -0.115 0.000 0.812 163 A CB 0.522 19.111 19.000 -0.686 0.000 1.056 163 A HN 0.691 nan 8.150 nan 0.000 0.489 164 R N -0.225 120.211 120.500 -0.107 0.000 2.490 164 R HA 0.444 4.784 4.340 0.001 0.000 0.280 164 R C -1.130 175.215 176.300 0.076 0.000 1.077 164 R CA -0.268 55.827 56.100 -0.008 0.000 1.065 164 R CB 0.737 31.016 30.300 -0.035 0.000 1.003 164 R HN 0.372 nan 8.270 nan 0.000 0.470 165 V N 1.769 121.789 119.914 0.176 0.000 2.444 165 V HA 0.653 4.773 4.120 0.001 0.000 0.294 165 V C -0.407 175.828 176.094 0.235 0.000 1.022 165 V CA -0.753 61.670 62.300 0.206 0.000 0.850 165 V CB 1.541 33.429 31.823 0.108 0.000 0.992 165 V HN 0.931 nan 8.190 nan 0.000 0.426 166 A N 3.162 126.142 122.820 0.266 0.000 2.398 166 A HA 0.835 5.156 4.320 0.001 0.000 0.301 166 A C -0.374 177.266 177.584 0.094 0.000 1.041 166 A CA -0.507 51.559 52.037 0.049 0.000 0.711 166 A CB 1.911 20.696 19.000 -0.357 0.000 1.240 166 A HN 0.619 nan 8.150 nan 0.000 0.420 167 T N 1.781 116.366 114.554 0.053 0.000 2.779 167 T HA 0.462 4.812 4.350 0.001 0.000 0.280 167 T C -1.420 173.341 174.700 0.101 0.000 0.987 167 T CA 0.128 62.286 62.100 0.096 0.000 0.966 167 T CB 0.454 69.324 68.868 0.005 0.000 0.933 167 T HN 0.455 nan 8.240 nan 0.000 0.442 168 Y N 3.711 124.063 120.300 0.087 0.000 2.478 168 Y HA 0.310 4.860 4.550 0.001 0.000 0.329 168 Y C 0.562 176.468 175.900 0.010 0.000 0.967 168 Y CA -0.728 57.386 58.100 0.023 0.000 1.255 168 Y CB 0.296 38.763 38.460 0.012 0.000 1.103 168 Y HN 0.692 nan 8.280 nan 0.000 0.497 169 K N 4.832 124.959 120.400 -0.456 0.000 3.490 169 K HA -0.298 4.022 4.320 0.001 0.000 0.273 169 K C 0.963 177.457 176.600 -0.176 0.000 0.916 169 K CA 0.965 57.045 56.287 -0.345 0.000 0.718 169 K CB -1.471 30.757 32.500 -0.453 0.000 1.477 169 K HN 1.205 nan 8.250 nan 0.000 0.452 170 G N -0.300 108.358 108.800 -0.237 0.000 2.659 170 G HA2 -0.300 3.661 3.960 0.001 0.000 0.212 170 G HA3 -0.300 3.661 3.960 0.001 0.000 0.212 170 G C 0.147 174.680 174.900 -0.612 0.000 1.226 170 G CA -0.096 44.672 45.100 -0.554 0.000 0.739 170 G HN 0.235 nan 8.290 nan 0.000 0.528 171 L N 2.280 123.380 121.223 -0.206 0.000 2.477 171 L HA 0.404 4.745 4.340 0.001 0.000 0.272 171 L C 0.543 177.387 176.870 -0.042 0.000 1.157 171 L CA -0.324 54.465 54.840 -0.085 0.000 0.889 171 L CB 1.155 43.258 42.059 0.074 0.000 1.158 171 L HN 0.129 nan 8.230 nan 0.000 0.473 172 V N 4.886 124.718 119.914 -0.137 0.000 2.406 172 V HA 0.314 4.434 4.120 0.001 0.000 0.272 172 V C 0.009 176.019 176.094 -0.140 0.000 1.043 172 V CA -0.222 62.052 62.300 -0.044 0.000 0.915 172 V CB 0.717 32.521 31.823 -0.031 0.000 0.988 172 V HN 0.361 nan 8.190 nan 0.000 0.466 173 F N 2.359 122.358 119.950 0.081 0.000 2.541 173 F HA 0.905 5.433 4.527 0.001 0.000 0.331 173 F C 0.412 176.358 175.800 0.243 0.000 1.057 173 F CA -0.566 57.532 58.000 0.162 0.000 0.975 173 F CB 1.990 41.097 39.000 0.178 0.000 1.246 173 F HN 0.592 nan 8.300 nan 0.000 0.484 174 A N 1.693 124.775 122.820 0.437 0.000 2.594 174 A HA 0.683 5.004 4.320 0.001 0.000 0.295 174 A C -1.834 175.583 177.584 -0.278 0.000 1.071 174 A CA -0.623 51.475 52.037 0.101 0.000 0.685 174 A CB 1.976 20.890 19.000 -0.145 0.000 1.285 174 A HN 0.646 nan 8.150 nan 0.000 0.405 175 N N 0.177 118.463 118.700 -0.690 0.000 2.406 175 N HA 0.267 5.007 4.740 0.001 0.000 0.283 175 N C -0.342 174.811 175.510 -0.594 0.000 1.074 175 N CA -0.566 51.939 53.050 -0.909 0.000 0.916 175 N CB 1.193 38.552 38.487 -1.879 0.000 1.639 175 N HN 0.700 nan 8.380 nan 0.000 0.485 176 W N 0.326 121.477 121.300 -0.248 0.000 2.467 176 W HA 0.055 4.715 4.660 0.001 0.000 0.275 176 W C 0.650 177.088 176.519 -0.135 0.000 1.239 176 W CA -0.135 57.125 57.345 -0.142 0.000 1.266 176 W CB 0.263 29.677 29.460 -0.077 0.000 1.112 176 W HN 0.437 nan 8.180 nan 0.000 0.576 177 D N 0.374 120.799 120.400 0.040 0.000 2.316 177 D HA 0.033 4.673 4.640 0.001 0.000 0.245 177 D C 1.364 177.646 176.300 -0.030 0.000 1.171 177 D CA -0.046 53.992 54.000 0.062 0.000 0.856 177 D CB 1.778 42.686 40.800 0.179 0.000 1.090 177 D HN 0.007 nan 8.370 nan 0.000 0.476 178 V N 2.408 122.334 119.914 0.021 0.000 2.515 178 V HA -0.128 3.992 4.120 0.001 0.000 0.250 178 V C 1.408 177.490 176.094 -0.020 0.000 1.058 178 V CA 1.162 63.464 62.300 0.002 0.000 1.064 178 V CB -0.345 31.493 31.823 0.025 0.000 0.675 178 V HN 0.422 nan 8.190 nan 0.000 0.461 179 Q N 0.587 120.386 119.800 -0.001 0.000 2.360 179 Q HA 0.473 4.814 4.340 0.001 0.000 0.202 179 Q C 0.994 176.789 176.000 -0.340 0.000 0.915 179 Q CA 0.611 56.395 55.803 -0.032 0.000 0.943 179 Q CB 0.409 29.224 28.738 0.128 0.000 1.064 179 Q HN 0.812 nan 8.270 nan 0.000 0.511 180 A N 2.291 124.805 122.820 -0.510 0.000 2.386 180 A HA 0.411 4.731 4.320 0.001 0.000 0.248 180 A C -2.125 175.112 177.584 -0.578 0.000 1.082 180 A CA -0.984 50.415 52.037 -1.063 0.000 0.789 180 A CB -0.240 18.390 19.000 -0.616 0.000 1.025 180 A HN -0.018 nan 8.150 nan 0.000 0.490 181 P HA 0.084 nan 4.420 nan 0.000 0.267 181 P C -0.469 176.917 177.300 0.142 0.000 1.200 181 P CA -0.176 62.816 63.100 -0.180 0.000 0.772 181 P CB 0.402 31.998 31.700 -0.172 0.000 0.855 182 D N 2.281 122.716 120.400 0.059 0.000 2.362 182 D HA -0.060 4.580 4.640 0.001 0.000 0.238 182 D C 1.171 177.336 176.300 -0.225 0.000 1.212 182 D CA -0.420 53.599 54.000 0.031 0.000 0.902 182 D CB 0.684 41.460 40.800 -0.040 0.000 1.180 182 D HN 0.108 nan 8.370 nan 0.000 0.445 183 L N 0.448 121.218 121.223 -0.756 0.000 2.012 183 L HA -0.225 4.115 4.340 0.001 0.000 0.210 183 L C 2.272 178.869 176.870 -0.454 0.000 1.073 183 L CA 1.793 55.976 54.840 -1.095 0.000 0.748 183 L CB -0.671 40.607 42.059 -1.302 0.000 0.891 183 L HN 0.358 nan 8.230 nan 0.000 0.431 184 E N -0.771 119.258 120.200 -0.285 0.000 2.058 184 E HA -0.221 4.129 4.350 0.001 0.000 0.194 184 E C 2.065 178.614 176.600 -0.084 0.000 0.997 184 E CA 2.015 58.329 56.400 -0.142 0.000 0.801 184 E CB -0.725 28.936 29.700 -0.066 0.000 0.746 184 E HN 0.553 nan 8.360 nan 0.000 0.450 185 T N 0.707 115.219 114.554 -0.069 0.000 2.833 185 T HA -0.164 4.187 4.350 0.001 0.000 0.269 185 T C 1.684 176.405 174.700 0.036 0.000 1.054 185 T CA 1.144 63.218 62.100 -0.042 0.000 1.135 185 T CB -0.392 68.426 68.868 -0.082 0.000 0.869 185 T HN 0.225 nan 8.240 nan 0.000 0.466 186 Y N 1.640 121.916 120.300 -0.040 0.000 2.133 186 Y HA -0.019 4.532 4.550 0.001 0.000 0.287 186 Y C 1.995 178.084 175.900 0.314 0.000 1.134 186 Y CA 1.146 59.387 58.100 0.235 0.000 1.133 186 Y CB -0.376 38.173 38.460 0.147 0.000 0.987 186 Y HN 0.104 nan 8.280 nan 0.000 0.502 187 L N -0.773 120.511 121.223 0.102 0.000 2.027 187 L HA 0.002 4.342 4.340 0.001 0.000 0.206 187 L C 2.145 179.054 176.870 0.065 0.000 1.074 187 L CA 0.845 55.628 54.840 -0.094 0.000 0.745 187 L CB -1.459 40.398 42.059 -0.336 0.000 0.898 187 L HN 0.510 nan 8.230 nan 0.000 0.433 188 G N 1.538 110.369 108.800 0.053 0.000 2.622 188 G HA2 -0.450 3.510 3.960 0.001 0.000 0.307 188 G HA3 -0.450 3.510 3.960 0.001 0.000 0.307 188 G C 0.536 175.501 174.900 0.109 0.000 1.226 188 G CA 0.597 45.754 45.100 0.096 0.000 0.997 188 G HN 0.567 nan 8.290 nan 0.000 0.551 189 D N 1.650 122.167 120.400 0.195 0.000 2.371 189 D HA 0.365 5.005 4.640 0.001 0.000 0.234 189 D C 1.996 178.444 176.300 0.246 0.000 1.049 189 D CA 1.565 55.693 54.000 0.214 0.000 0.907 189 D CB -0.510 40.455 40.800 0.276 0.000 0.891 189 D HN 0.971 nan 8.370 nan 0.000 0.531 190 A N 0.436 123.425 122.820 0.283 0.000 2.123 190 A HA 0.041 4.361 4.320 0.001 0.000 0.214 190 A C 2.238 179.852 177.584 0.051 0.000 1.152 190 A CA 0.064 52.255 52.037 0.256 0.000 0.728 190 A CB -0.349 18.853 19.000 0.337 0.000 0.814 190 A HN 0.101 nan 8.150 nan 0.000 0.464 191 R N -0.018 120.454 120.500 -0.047 0.000 2.105 191 R HA -0.115 4.225 4.340 0.001 0.000 0.239 191 R C -0.837 175.437 176.300 -0.044 0.000 1.135 191 R CA 1.771 57.796 56.100 -0.125 0.000 0.967 191 R CB -1.310 28.917 30.300 -0.122 0.000 0.861 191 R HN 0.375 nan 8.270 nan 0.000 0.442 192 P HA -0.173 nan 4.420 nan 0.000 0.216 192 P C 0.550 177.600 177.300 -0.416 0.000 1.150 192 P CA 1.433 64.343 63.100 -0.317 0.000 0.843 192 P CB -0.036 31.346 31.700 -0.529 0.000 0.787 193 Y N -1.642 118.518 120.300 -0.234 0.000 2.286 193 Y HA -0.025 4.525 4.550 0.001 0.000 0.293 193 Y C 2.484 178.395 175.900 0.019 0.000 1.124 193 Y CA 0.823 58.793 58.100 -0.215 0.000 1.178 193 Y CB -0.941 37.318 38.460 -0.335 0.000 1.010 193 Y HN -0.148 nan 8.280 nan 0.000 0.536 194 M N -0.328 119.409 119.600 0.227 0.000 2.117 194 M HA -0.209 4.271 4.480 0.001 0.000 0.262 194 M C 1.274 177.684 176.300 0.182 0.000 1.065 194 M CA 1.618 57.082 55.300 0.273 0.000 1.114 194 M CB -0.381 32.328 32.600 0.183 0.000 1.361 194 M HN 0.103 nan 8.290 nan 0.000 0.408 195 D N 0.459 120.942 120.400 0.140 0.000 2.178 195 D HA -0.108 4.533 4.640 0.001 0.000 0.201 195 D C 2.085 178.409 176.300 0.039 0.000 0.980 195 D CA 1.016 55.078 54.000 0.105 0.000 0.842 195 D CB -0.334 40.514 40.800 0.079 0.000 0.948 195 D HN 0.130 nan 8.370 nan 0.000 0.472 196 V N 0.691 120.613 119.914 0.014 0.000 2.380 196 V HA -0.281 3.839 4.120 0.001 0.000 0.251 196 V C 2.313 178.510 176.094 0.172 0.000 1.063 196 V CA 1.749 64.063 62.300 0.024 0.000 1.055 196 V CB -0.403 31.450 31.823 0.050 0.000 0.657 196 V HN 0.287 nan 8.190 nan 0.000 0.455 197 M N -1.324 118.412 119.600 0.227 0.000 2.447 197 M HA 0.101 4.582 4.480 0.001 0.000 0.266 197 M C 1.742 178.116 176.300 0.123 0.000 1.120 197 M CA 1.517 56.964 55.300 0.245 0.000 1.166 197 M CB 0.255 32.951 32.600 0.160 0.000 1.349 197 M HN 0.243 nan 8.290 nan 0.000 0.463 198 L N -1.036 120.237 121.223 0.083 0.000 2.590 198 L HA 0.156 4.496 4.340 0.001 0.000 0.227 198 L C 0.138 177.027 176.870 0.032 0.000 1.099 198 L CA 0.056 54.930 54.840 0.057 0.000 0.872 198 L CB 0.268 42.377 42.059 0.082 0.000 1.088 198 L HN 0.118 nan 8.230 nan 0.000 0.479 199 D N -0.011 120.408 120.400 0.031 0.000 2.749 199 D HA 0.192 4.832 4.640 0.001 0.000 0.338 199 D C 0.921 177.213 176.300 -0.013 0.000 1.236 199 D CA 0.019 54.021 54.000 0.003 0.000 0.845 199 D CB 0.431 41.246 40.800 0.026 0.000 1.080 199 D HN -0.033 nan 8.370 nan 0.000 0.497 200 R N -0.695 119.795 120.500 -0.016 0.000 2.394 200 R HA 0.190 4.531 4.340 0.001 0.000 0.220 200 R C 0.128 176.408 176.300 -0.032 0.000 0.887 200 R CA 0.274 56.345 56.100 -0.047 0.000 1.034 200 R CB 1.045 31.316 30.300 -0.049 0.000 1.179 200 R HN 0.247 nan 8.270 nan 0.000 0.561 201 T N -2.082 112.467 114.554 -0.008 0.000 2.916 201 T HA 0.282 4.633 4.350 0.001 0.000 0.305 201 T C -2.338 172.356 174.700 -0.010 0.000 1.119 201 T CA -1.762 60.337 62.100 -0.001 0.000 1.008 201 T CB 2.513 71.397 68.868 0.028 0.000 1.129 201 T HN -0.255 nan 8.240 nan 0.000 0.480 202 P HA -0.037 nan 4.420 nan 0.000 0.221 202 P C 1.319 178.609 177.300 -0.016 0.000 1.145 202 P CA 0.910 63.998 63.100 -0.020 0.000 0.795 202 P CB -0.187 31.502 31.700 -0.018 0.000 0.775 203 A N -0.647 122.170 122.820 -0.004 0.000 2.169 203 A HA 0.439 4.759 4.320 0.001 0.000 0.212 203 A C 1.242 178.828 177.584 0.003 0.000 1.153 203 A CA 0.830 52.868 52.037 0.000 0.000 0.756 203 A CB -1.032 17.974 19.000 0.009 0.000 0.813 203 A HN 0.392 nan 8.150 nan 0.000 0.471 204 G N -0.928 107.874 108.800 0.004 0.000 2.828 204 G HA2 0.005 3.965 3.960 0.001 0.000 0.463 204 G HA3 0.005 3.965 3.960 0.001 0.000 0.463 204 G C 0.163 175.081 174.900 0.030 0.000 1.394 204 G CA -0.015 45.093 45.100 0.013 0.000 0.862 204 G HN 1.459 nan 8.290 nan 0.000 0.540 205 T N -2.914 111.672 114.554 0.054 0.000 2.847 205 T HA 0.729 5.079 4.350 0.001 0.000 0.279 205 T C 0.199 174.889 174.700 -0.016 0.000 0.984 205 T CA 0.057 62.169 62.100 0.021 0.000 0.988 205 T CB 1.973 70.859 68.868 0.030 0.000 1.040 205 T HN 2.081 nan 8.240 nan 0.000 0.528 206 V N -0.329 119.475 119.914 -0.182 0.000 3.049 206 V HA 0.726 4.846 4.120 0.001 0.000 0.309 206 V C -0.680 175.144 176.094 -0.451 0.000 1.148 206 V CA -0.922 61.188 62.300 -0.317 0.000 0.990 206 V CB 1.921 33.661 31.823 -0.139 0.000 1.039 206 V HN 1.439 nan 8.190 nan 0.000 0.430 207 A N 5.652 128.129 122.820 -0.571 0.000 2.328 207 A HA 0.672 4.993 4.320 0.001 0.000 0.284 207 A C -0.078 177.420 177.584 -0.142 0.000 1.160 207 A CA -0.360 51.478 52.037 -0.332 0.000 0.818 207 A CB 0.010 18.707 19.000 -0.505 0.000 1.087 207 A HN 0.794 nan 8.150 nan 0.000 0.504 208 I N 2.346 122.897 120.570 -0.032 0.000 2.752 208 I HA 0.081 4.252 4.170 0.001 0.000 0.287 208 I C 1.553 177.700 176.117 0.049 0.000 1.188 208 I CA 0.314 61.622 61.300 0.013 0.000 1.427 208 I CB 0.451 38.482 38.000 0.050 0.000 1.365 208 I HN 0.788 nan 8.210 nan 0.000 0.585 209 G N 4.013 112.831 108.800 0.031 0.000 2.562 209 G HA2 0.398 4.358 3.960 0.001 0.000 0.233 209 G HA3 0.398 4.358 3.960 0.001 0.000 0.233 209 G C 0.295 175.234 174.900 0.065 0.000 1.266 209 G CA 0.341 45.466 45.100 0.042 0.000 0.852 209 G HN 1.214 nan 8.290 nan 0.000 0.581 210 G N -0.115 108.718 108.800 0.054 0.000 2.879 210 G HA2 0.197 4.158 3.960 0.001 0.000 0.686 210 G HA3 0.197 4.158 3.960 0.001 0.000 0.686 210 G C -0.494 174.454 174.900 0.080 0.000 1.115 210 G CA 0.053 45.179 45.100 0.043 0.000 0.770 210 G HN 1.304 nan 8.290 nan 0.000 0.601 211 M N 2.020 121.633 119.600 0.023 0.000 2.151 211 M HA 0.501 4.982 4.480 0.001 0.000 0.290 211 M C -0.015 176.299 176.300 0.024 0.000 0.965 211 M CA -0.748 54.588 55.300 0.059 0.000 0.930 211 M CB 1.328 33.895 32.600 -0.056 0.000 1.560 211 M HN 0.685 nan 8.290 nan 0.000 0.438 212 Q N 3.558 123.450 119.800 0.152 0.000 2.299 212 Q HA 0.425 4.765 4.340 0.001 0.000 0.246 212 Q C -1.201 174.927 176.000 0.212 0.000 0.935 212 Q CA 0.067 55.992 55.803 0.204 0.000 0.887 212 Q CB 1.401 30.343 28.738 0.340 0.000 1.223 212 Q HN 0.503 nan 8.270 nan 0.000 0.439 213 K N 2.109 122.624 120.400 0.193 0.000 2.507 213 K HA 0.536 4.857 4.320 0.001 0.000 0.251 213 K C -1.544 175.321 176.600 0.441 0.000 0.943 213 K CA -0.565 55.765 56.287 0.072 0.000 0.794 213 K CB 1.422 33.689 32.500 -0.387 0.000 1.188 213 K HN 0.648 nan 8.250 nan 0.000 0.428 214 W N -0.079 121.312 121.300 0.152 0.000 3.042 214 W HA 0.670 5.330 4.660 0.001 0.000 0.342 214 W C -1.819 174.838 176.519 0.229 0.000 1.240 214 W CA -1.121 56.323 57.345 0.165 0.000 1.166 214 W CB 0.548 30.094 29.460 0.144 0.000 1.469 214 W HN 0.079 nan 8.180 nan 0.000 0.579 215 V N 2.777 122.892 119.914 0.334 0.000 2.409 215 V HA 0.471 4.591 4.120 0.001 0.000 0.291 215 V C -0.317 175.923 176.094 0.243 0.000 1.020 215 V CA -0.859 61.566 62.300 0.209 0.000 0.848 215 V CB 1.098 33.031 31.823 0.184 0.000 0.990 215 V HN 0.501 nan 8.190 nan 0.000 0.430 216 I N 6.785 127.475 120.570 0.200 0.000 2.406 216 I HA 0.399 4.569 4.170 0.001 0.000 0.290 216 I C -2.297 173.930 176.117 0.184 0.000 0.999 216 I CA -2.112 59.333 61.300 0.242 0.000 1.124 216 I CB 2.707 40.913 38.000 0.343 0.000 1.289 216 I HN 0.414 nan 8.210 nan 0.000 0.441 217 P HA 0.098 nan 4.420 nan 0.000 0.244 217 P C -0.672 176.700 177.300 0.120 0.000 1.769 217 P CA -0.116 63.051 63.100 0.113 0.000 1.102 217 P CB -0.356 31.396 31.700 0.086 0.000 1.937 218 C N 0.219 119.602 119.300 0.138 0.000 3.291 218 C HA 0.508 4.968 4.460 0.001 0.000 0.316 218 C C -0.072 174.997 174.990 0.132 0.000 1.391 218 C CA -1.245 57.864 59.018 0.152 0.000 1.394 218 C CB 1.169 29.019 27.740 0.183 0.000 1.744 218 C HN 0.340 nan 8.230 nan 0.000 0.461 219 N N 1.317 120.119 118.700 0.170 0.000 2.479 219 N HA 0.055 4.795 4.740 0.001 0.000 0.257 219 N C 1.177 176.608 175.510 -0.130 0.000 1.232 219 N CA 0.307 53.362 53.050 0.008 0.000 0.920 219 N CB 0.662 39.065 38.487 -0.140 0.000 1.105 219 N HN 0.998 nan 8.380 nan 0.000 0.444 220 W N 4.577 125.812 121.300 -0.109 0.000 2.392 220 W HA -0.079 4.582 4.660 0.001 0.000 0.279 220 W C 0.792 177.077 176.519 -0.391 0.000 1.225 220 W CA 0.364 57.580 57.345 -0.215 0.000 1.233 220 W CB -0.502 28.971 29.460 0.022 0.000 1.122 220 W HN 0.514 nan 8.180 nan 0.000 0.561 221 K N 0.264 119.972 120.400 -1.153 0.000 2.211 221 K HA -0.091 4.230 4.320 0.001 0.000 0.203 221 K C 1.884 178.060 176.600 -0.706 0.000 1.050 221 K CA 1.457 57.070 56.287 -1.123 0.000 0.945 221 K CB -0.627 31.144 32.500 -1.215 0.000 0.732 221 K HN 0.115 nan 8.250 nan 0.000 0.451 222 F N 1.029 120.599 119.950 -0.633 0.000 2.146 222 F HA -0.214 4.313 4.527 0.001 0.000 0.298 222 F C 2.577 177.748 175.800 -1.048 0.000 1.096 222 F CA 0.860 58.379 58.000 -0.802 0.000 1.275 222 F CB -0.222 38.144 39.000 -1.057 0.000 1.008 222 F HN 0.049 nan 8.300 nan 0.000 0.480 223 A N 0.174 122.254 122.820 -1.233 0.000 1.840 223 A HA -0.041 4.280 4.320 0.001 0.000 0.214 223 A C 2.357 179.476 177.584 -0.775 0.000 1.198 223 A CA 1.516 52.650 52.037 -1.506 0.000 0.608 223 A CB -1.355 16.210 19.000 -2.392 0.000 0.839 223 A HN 0.286 nan 8.150 nan 0.000 0.443 224 A N -0.499 121.910 122.820 -0.684 0.000 1.940 224 A HA -0.222 4.098 4.320 0.001 0.000 0.219 224 A C 2.061 179.648 177.584 0.005 0.000 1.176 224 A CA 1.916 53.896 52.037 -0.095 0.000 0.631 224 A CB -0.562 18.513 19.000 0.126 0.000 0.814 224 A HN 0.669 nan 8.150 nan 0.000 0.446 225 E N -0.629 119.475 120.200 -0.160 0.000 2.017 225 E HA -0.272 4.078 4.350 0.001 0.000 0.193 225 E C 2.264 178.887 176.600 0.038 0.000 0.997 225 E CA 1.417 57.751 56.400 -0.109 0.000 0.804 225 E CB -0.262 29.352 29.700 -0.143 0.000 0.757 225 E HN 0.748 nan 8.360 nan 0.000 0.448 226 Q N -0.633 119.196 119.800 0.049 0.000 2.133 226 Q HA -0.201 4.139 4.340 0.001 0.000 0.208 226 Q C 1.857 177.890 176.000 0.055 0.000 0.991 226 Q CA 1.814 57.661 55.803 0.073 0.000 0.867 226 Q CB -0.138 28.689 28.738 0.148 0.000 0.911 226 Q HN 0.270 nan 8.270 nan 0.000 0.417 227 F N -1.265 118.753 119.950 0.113 0.000 2.710 227 F HA -0.043 4.485 4.527 0.001 0.000 0.298 227 F C 2.300 178.292 175.800 0.320 0.000 1.137 227 F CA 0.247 58.383 58.000 0.226 0.000 1.444 227 F CB -0.348 38.831 39.000 0.297 0.000 1.111 227 F HN 0.281 nan 8.300 nan 0.000 0.580 228 C N -1.680 117.830 119.300 0.350 0.000 2.505 228 C HA 0.026 4.487 4.460 0.001 0.000 0.279 228 C C 2.709 177.877 174.990 0.297 0.000 1.316 228 C CA 1.544 60.712 59.018 0.251 0.000 1.720 228 C CB -0.666 27.145 27.740 0.118 0.000 2.050 228 C HN 0.432 nan 8.230 nan 0.000 0.493 229 S N -1.655 114.199 115.700 0.257 0.000 2.648 229 S HA 0.158 4.629 4.470 0.001 0.000 0.270 229 S C -0.259 174.392 174.600 0.085 0.000 1.082 229 S CA 0.006 58.325 58.200 0.199 0.000 1.116 229 S CB -0.225 63.020 63.200 0.075 0.000 1.040 229 S HN 0.625 nan 8.310 nan 0.000 0.572 230 D N 1.840 122.157 120.400 -0.139 0.000 2.499 230 D HA 0.305 4.945 4.640 0.001 0.000 0.225 230 D C 0.390 176.574 176.300 -0.192 0.000 1.124 230 D CA -0.224 53.742 54.000 -0.057 0.000 0.938 230 D CB 1.056 41.903 40.800 0.079 0.000 1.014 230 D HN 0.241 nan 8.370 nan 0.000 0.517 231 M N 3.525 123.058 119.600 -0.112 0.000 2.510 231 M HA 0.096 4.576 4.480 0.001 0.000 0.256 231 M C 1.194 177.637 176.300 0.238 0.000 1.132 231 M CA 0.469 55.752 55.300 -0.028 0.000 1.105 231 M CB -0.224 32.334 32.600 -0.071 0.000 1.375 231 M HN 0.468 nan 8.290 nan 0.000 0.477 232 Y N 0.517 120.909 120.300 0.153 0.000 2.102 232 Y HA -0.426 4.124 4.550 0.001 0.000 0.280 232 Y C 2.674 178.499 175.900 -0.124 0.000 1.178 232 Y CA 2.320 60.378 58.100 -0.069 0.000 1.146 232 Y CB -0.282 38.163 38.460 -0.026 0.000 0.968 232 Y HN 0.556 nan 8.280 nan 0.000 0.504 233 H N -0.969 118.044 119.070 -0.095 0.000 2.357 233 H HA -0.083 4.474 4.556 0.001 0.000 0.301 233 H C 2.049 177.288 175.328 -0.149 0.000 1.082 233 H CA 1.325 57.249 56.048 -0.207 0.000 1.342 233 H CB -0.776 28.893 29.762 -0.155 0.000 1.389 233 H HN 0.403 nan 8.280 nan 0.000 0.511 234 A N 0.997 123.315 122.820 -0.836 0.000 2.066 234 A HA 0.089 4.409 4.320 0.001 0.000 0.218 234 A C 2.624 180.208 177.584 0.000 0.000 1.157 234 A CA 0.931 52.796 52.037 -0.287 0.000 0.670 234 A CB -0.851 18.085 19.000 -0.106 0.000 0.804 234 A HN 0.617 nan 8.150 nan 0.000 0.453 235 G N -1.286 107.515 108.800 0.002 0.000 2.939 235 G HA2 0.223 4.183 3.960 0.001 0.000 0.210 235 G HA3 0.223 4.183 3.960 0.001 0.000 0.210 235 G C 1.129 175.947 174.900 -0.137 0.000 1.160 235 G CA 1.475 46.629 45.100 0.089 0.000 0.770 235 G HN 0.616 nan 8.290 nan 0.000 0.543 236 T N -2.702 111.703 114.554 -0.248 0.000 2.995 236 T HA 0.143 4.494 4.350 0.001 0.000 0.170 236 T C 2.043 176.621 174.700 -0.203 0.000 0.844 236 T CA 1.460 63.389 62.100 -0.286 0.000 1.137 236 T CB 0.151 68.719 68.868 -0.501 0.000 2.193 236 T HN 0.072 nan 8.240 nan 0.000 0.384 237 T N -1.406 113.012 114.554 -0.227 0.000 2.969 237 T HA 0.204 4.555 4.350 0.001 0.000 0.250 237 T C 1.943 176.531 174.700 -0.187 0.000 1.021 237 T CA 0.701 62.694 62.100 -0.178 0.000 1.003 237 T CB -0.659 68.110 68.868 -0.165 0.000 1.040 237 T HN 0.358 nan 8.240 nan 0.000 0.492 238 T N 1.497 115.908 114.554 -0.239 0.000 2.777 238 T HA -0.059 4.292 4.350 0.001 0.000 0.266 238 T C 0.967 175.444 174.700 -0.372 0.000 1.040 238 T CA 1.145 63.048 62.100 -0.328 0.000 1.141 238 T CB -0.275 68.378 68.868 -0.358 0.000 0.868 238 T HN 0.472 nan 8.240 nan 0.000 0.444 239 H N 0.248 119.223 119.070 -0.159 0.000 2.469 239 H HA 0.405 4.962 4.556 0.001 0.000 0.286 239 H C 1.506 176.652 175.328 -0.304 0.000 1.106 239 H CA -0.381 55.475 56.048 -0.320 0.000 1.055 239 H CB -0.272 29.298 29.762 -0.320 0.000 1.618 239 H HN 0.271 nan 8.280 nan 0.000 0.559 240 L N 0.430 121.587 121.223 -0.110 0.000 2.079 240 L HA -0.184 4.156 4.340 0.001 0.000 0.210 240 L C 2.392 179.190 176.870 -0.121 0.000 1.081 240 L CA 1.801 56.582 54.840 -0.098 0.000 0.752 240 L CB -0.143 41.864 42.059 -0.088 0.000 0.896 240 L HN 0.280 nan 8.230 nan 0.000 0.433 241 S N -1.026 114.585 115.700 -0.148 0.000 2.458 241 S HA -0.003 4.467 4.470 0.001 0.000 0.223 241 S C 2.010 176.491 174.600 -0.198 0.000 1.019 241 S CA 0.493 58.608 58.200 -0.140 0.000 0.937 241 S CB -0.303 62.829 63.200 -0.114 0.000 0.788 241 S HN 0.361 nan 8.310 nan 0.000 0.511 242 G N 1.921 110.496 108.800 -0.376 0.000 2.408 242 G HA2 0.012 3.972 3.960 0.001 0.000 0.217 242 G HA3 0.012 3.972 3.960 0.001 0.000 0.217 242 G C 1.362 176.057 174.900 -0.342 0.000 1.150 242 G CA 0.766 45.509 45.100 -0.595 0.000 0.776 242 G HN 0.532 nan 8.290 nan 0.000 0.542 243 I N 0.018 120.423 120.570 -0.275 0.000 2.179 243 I HA -0.130 4.041 4.170 0.001 0.000 0.242 243 I C 2.556 178.668 176.117 -0.007 0.000 1.088 243 I CA 0.544 61.843 61.300 -0.001 0.000 1.357 243 I CB -0.155 37.861 38.000 0.026 0.000 1.051 243 I HN 0.153 nan 8.210 nan 0.000 0.409 244 L N 1.027 122.220 121.223 -0.051 0.000 2.081 244 L HA -0.219 4.121 4.340 0.001 0.000 0.212 244 L C 2.479 179.334 176.870 -0.025 0.000 1.080 244 L CA 2.151 56.969 54.840 -0.037 0.000 0.754 244 L CB -0.651 41.378 42.059 -0.051 0.000 0.893 244 L HN 0.223 nan 8.230 nan 0.000 0.433 245 A N -1.198 121.602 122.820 -0.034 0.000 2.015 245 A HA 0.028 4.349 4.320 0.001 0.000 0.219 245 A C 2.193 179.785 177.584 0.014 0.000 1.163 245 A CA 1.332 53.359 52.037 -0.017 0.000 0.646 245 A CB -1.058 17.924 19.000 -0.029 0.000 0.806 245 A HN 0.523 nan 8.150 nan 0.000 0.448 246 G N -0.368 108.454 108.800 0.037 0.000 2.796 246 G HA2 0.339 4.299 3.960 0.001 0.000 0.210 246 G HA3 0.339 4.299 3.960 0.001 0.000 0.210 246 G C 0.737 175.655 174.900 0.030 0.000 1.146 246 G CA 0.375 45.505 45.100 0.049 0.000 0.779 246 G HN 0.652 nan 8.290 nan 0.000 0.535 247 I N -0.688 119.894 120.570 0.021 0.000 2.823 247 I HA 0.472 4.642 4.170 0.001 0.000 0.290 247 I C -2.376 173.746 176.117 0.009 0.000 1.091 247 I CA -2.176 59.132 61.300 0.013 0.000 1.365 247 I CB 0.524 38.529 38.000 0.009 0.000 1.427 247 I HN -0.236 nan 8.210 nan 0.000 0.583 248 P HA 0.134 nan 4.420 nan 0.000 0.268 248 P C -2.153 175.148 177.300 0.002 0.000 1.208 248 P CA -0.861 62.242 63.100 0.006 0.000 0.777 248 P CB -0.214 31.489 31.700 0.006 0.000 0.875 249 P HA -0.163 nan 4.420 nan 0.000 0.219 249 P C 0.704 178.002 177.300 -0.003 0.000 1.146 249 P CA 1.420 64.518 63.100 -0.003 0.000 0.808 249 P CB -0.044 31.654 31.700 -0.003 0.000 0.779 250 E N -1.567 118.632 120.200 -0.001 0.000 2.427 250 E HA 0.011 4.362 4.350 0.001 0.000 0.196 250 E C 1.008 177.607 176.600 -0.002 0.000 1.028 250 E CA 0.349 56.748 56.400 -0.002 0.000 0.864 250 E CB -0.308 29.392 29.700 0.000 0.000 0.813 250 E HN 0.284 nan 8.360 nan 0.000 0.514 251 M N 1.981 121.580 119.600 -0.002 0.000 2.336 251 M HA 0.173 4.653 4.480 0.001 0.000 0.342 251 M C -1.359 174.938 176.300 -0.006 0.000 1.128 251 M CA -0.854 54.444 55.300 -0.003 0.000 1.016 251 M CB 1.135 33.735 32.600 -0.000 0.000 1.665 251 M HN -0.084 nan 8.290 nan 0.000 0.445 252 D N 3.291 123.687 120.400 -0.007 0.000 2.506 252 D HA 0.238 4.878 4.640 0.001 0.000 0.254 252 D C 0.589 176.883 176.300 -0.011 0.000 1.089 252 D CA -0.632 53.362 54.000 -0.011 0.000 1.050 252 D CB 0.658 41.450 40.800 -0.012 0.000 1.221 252 D HN 0.684 nan 8.370 nan 0.000 0.589 253 L N -0.066 121.148 121.223 -0.015 0.000 2.141 253 L HA -0.160 4.180 4.340 0.001 0.000 0.209 253 L C 2.338 179.201 176.870 -0.012 0.000 1.094 253 L CA 1.542 56.372 54.840 -0.016 0.000 0.763 253 L CB -0.434 41.611 42.059 -0.024 0.000 0.908 253 L HN 0.512 nan 8.230 nan 0.000 0.437 254 S N -1.182 114.511 115.700 -0.011 0.000 2.442 254 S HA -0.236 4.234 4.470 0.001 0.000 0.236 254 S C 1.755 176.352 174.600 -0.005 0.000 1.007 254 S CA 0.891 59.086 58.200 -0.008 0.000 0.965 254 S CB -0.223 62.972 63.200 -0.008 0.000 0.773 254 S HN 0.395 nan 8.310 nan 0.000 0.504 255 Q N 1.293 121.090 119.800 -0.004 0.000 2.424 255 Q HA 0.490 4.830 4.340 0.001 0.000 0.204 255 Q C 0.765 176.765 176.000 -0.000 0.000 0.933 255 Q CA 0.542 56.344 55.803 -0.001 0.000 0.929 255 Q CB -0.141 28.596 28.738 -0.001 0.000 1.037 255 Q HN 0.716 nan 8.270 nan 0.000 0.511 256 A N 0.855 123.674 122.820 -0.002 0.000 2.511 256 A HA 0.104 4.425 4.320 0.001 0.000 0.242 256 A C -0.107 177.476 177.584 -0.002 0.000 1.069 256 A CA -0.217 51.820 52.037 -0.001 0.000 0.763 256 A CB 0.143 19.143 19.000 -0.000 0.000 1.001 256 A HN 0.156 nan 8.150 nan 0.000 0.498 257 Q N 1.996 121.793 119.800 -0.005 0.000 2.307 257 Q HA 0.387 4.728 4.340 0.001 0.000 0.261 257 Q C -0.829 175.157 176.000 -0.024 0.000 1.051 257 Q CA 0.452 56.247 55.803 -0.012 0.000 0.911 257 Q CB -0.002 28.726 28.738 -0.017 0.000 1.227 257 Q HN 0.584 nan 8.270 nan 0.000 0.418 258 I N 8.122 128.684 120.570 -0.013 0.000 2.308 258 I HA 0.237 4.408 4.170 0.001 0.000 0.293 258 I C -1.911 174.187 176.117 -0.031 0.000 1.078 258 I CA -2.035 59.261 61.300 -0.005 0.000 1.292 258 I CB 0.626 38.642 38.000 0.027 0.000 1.423 258 I HN 0.542 nan 8.210 nan 0.000 0.493 259 P HA 0.157 nan 4.420 nan 0.000 0.276 259 P C 0.526 177.775 177.300 -0.085 0.000 1.235 259 P CA -0.250 62.669 63.100 -0.301 0.000 0.772 259 P CB 0.876 31.997 31.700 -0.965 0.000 0.871 260 T N -1.135 113.442 114.554 0.039 0.000 2.975 260 T HA 0.202 4.552 4.350 0.001 0.000 0.261 260 T C 0.465 175.286 174.700 0.202 0.000 0.984 260 T CA -0.136 62.089 62.100 0.209 0.000 0.911 260 T CB 0.084 69.109 68.868 0.263 0.000 1.127 260 T HN 0.122 nan 8.240 nan 0.000 0.514 261 K N 1.575 122.061 120.400 0.143 0.000 2.227 261 K HA 0.652 4.973 4.320 0.001 0.000 0.280 261 K C 0.050 176.756 176.600 0.176 0.000 1.041 261 K CA -0.330 56.064 56.287 0.178 0.000 0.905 261 K CB 1.425 34.014 32.500 0.148 0.000 1.068 261 K HN 0.473 nan 8.250 nan 0.000 0.470 262 G N 2.002 110.834 108.800 0.054 0.000 2.317 262 G HA2 0.114 4.075 3.960 0.001 0.000 0.293 262 G HA3 0.114 4.075 3.960 0.001 0.000 0.293 262 G C -1.742 172.892 174.900 -0.443 0.000 1.287 262 G CA -0.783 44.200 45.100 -0.195 0.000 0.850 262 G HN 0.511 nan 8.290 nan 0.000 0.515 263 N N -0.305 117.777 118.700 -1.031 0.000 2.416 263 N HA 0.513 5.253 4.740 0.001 0.000 0.276 263 N C -1.405 173.214 175.510 -1.486 0.000 1.261 263 N CA -0.565 51.819 53.050 -1.110 0.000 0.790 263 N CB 2.655 40.553 38.487 -0.982 0.000 1.554 263 N HN 0.681 nan 8.380 nan 0.000 0.481 264 Q N 1.173 120.467 119.800 -0.843 0.000 2.323 264 Q HA 0.393 4.733 4.340 0.001 0.000 0.271 264 Q C -1.759 174.112 176.000 -0.215 0.000 1.048 264 Q CA -0.643 54.829 55.803 -0.552 0.000 0.792 264 Q CB 1.682 30.228 28.738 -0.319 0.000 1.280 264 Q HN 0.547 nan 8.270 nan 0.000 0.441 265 F N 4.096 123.909 119.950 -0.228 0.000 2.411 265 F HA 0.503 5.030 4.527 0.001 0.000 0.352 265 F C -0.947 174.781 175.800 -0.119 0.000 1.123 265 F CA -0.733 57.186 58.000 -0.136 0.000 1.044 265 F CB 1.005 39.778 39.000 -0.378 0.000 1.135 265 F HN 0.523 nan 8.300 nan 0.000 0.461 266 R N 5.581 125.659 120.500 -0.704 0.000 2.294 266 R HA 0.726 5.066 4.340 0.001 0.000 0.319 266 R C -0.686 174.958 176.300 -1.093 0.000 0.984 266 R CA -0.678 54.974 56.100 -0.746 0.000 0.861 266 R CB 1.101 31.192 30.300 -0.348 0.000 1.104 266 R HN 0.897 nan 8.270 nan 0.000 0.451 267 A N 3.372 125.576 122.820 -1.027 0.000 2.483 267 A HA 0.313 4.633 4.320 0.001 0.000 0.238 267 A C 1.235 178.693 177.584 -0.210 0.000 1.070 267 A CA 0.457 52.171 52.037 -0.537 0.000 0.770 267 A CB 0.484 19.395 19.000 -0.148 0.000 1.008 267 A HN 1.036 nan 8.150 nan 0.000 0.497 268 A N 1.257 124.089 122.820 0.019 0.000 1.940 268 A HA 0.062 4.382 4.320 0.001 0.000 0.219 268 A C 0.626 178.287 177.584 0.129 0.000 1.176 268 A CA 1.645 53.731 52.037 0.082 0.000 0.631 268 A CB -0.266 18.827 19.000 0.154 0.000 0.814 268 A HN 1.247 nan 8.150 nan 0.000 0.446 269 W N -3.052 118.188 121.300 -0.100 0.000 3.274 269 W HA 0.458 5.119 4.660 0.001 0.000 0.327 269 W C 0.444 176.695 176.519 -0.446 0.000 1.172 269 W CA 0.168 57.413 57.345 -0.167 0.000 1.217 269 W CB 1.227 30.653 29.460 -0.057 0.000 1.376 269 W HN 0.771 nan 8.180 nan 0.000 0.507 270 G N 1.825 109.610 108.800 -1.692 0.000 2.316 270 G HA2 0.178 4.138 3.960 0.001 0.000 0.203 270 G HA3 0.178 4.138 3.960 0.001 0.000 0.203 270 G C 0.984 174.510 174.900 -2.290 0.000 0.999 270 G CA 0.551 44.085 45.100 -2.609 0.000 0.649 270 G HN 2.161 nan 8.290 nan 0.000 0.489 271 G N -0.141 107.868 108.800 -1.318 0.000 2.141 271 G HA2 -0.210 3.750 3.960 0.001 0.000 0.242 271 G HA3 -0.210 3.750 3.960 0.001 0.000 0.242 271 G C 0.281 174.933 174.900 -0.413 0.000 0.982 271 G CA 0.841 45.483 45.100 -0.764 0.000 0.662 271 G HN 1.355 nan 8.290 nan 0.000 0.527 272 H N 0.412 119.351 119.070 -0.219 0.000 2.679 272 H HA 0.568 5.125 4.556 0.001 0.000 0.369 272 H C 0.847 176.114 175.328 -0.103 0.000 1.178 272 H CA 0.633 56.654 56.048 -0.045 0.000 1.419 272 H CB 1.159 30.945 29.762 0.041 0.000 1.458 272 H HN 0.919 nan 8.280 nan 0.000 0.605 273 G N -0.798 108.081 108.800 0.132 0.000 2.732 273 G HA2 0.414 4.375 3.960 0.001 0.000 0.296 273 G HA3 0.414 4.375 3.960 0.001 0.000 0.296 273 G C -1.328 173.631 174.900 0.098 0.000 1.448 273 G CA -0.435 44.683 45.100 0.030 0.000 0.911 273 G HN 0.629 nan 8.290 nan 0.000 0.528 274 S N -0.751 115.000 115.700 0.086 0.000 2.536 274 S HA 0.870 5.341 4.470 0.001 0.000 0.271 274 S C -0.148 174.372 174.600 -0.133 0.000 1.134 274 S CA 0.110 58.266 58.200 -0.073 0.000 0.897 274 S CB 1.688 64.835 63.200 -0.090 0.000 1.094 274 S HN 1.744 nan 8.310 nan 0.000 0.473 275 G N 2.269 110.702 108.800 -0.613 0.000 2.571 275 G HA2 0.781 4.742 3.960 0.001 0.000 0.304 275 G HA3 0.781 4.742 3.960 0.001 0.000 0.304 275 G C -1.552 173.182 174.900 -0.277 0.000 1.314 275 G CA -0.789 43.984 45.100 -0.545 0.000 0.975 275 G HN 0.884 nan 8.290 nan 0.000 0.485 276 W N 0.485 121.538 121.300 -0.412 0.000 3.137 276 W HA 0.714 5.374 4.660 0.001 0.000 0.324 276 W C -1.807 174.535 176.519 -0.296 0.000 1.253 276 W CA -1.957 55.198 57.345 -0.318 0.000 1.183 276 W CB 0.955 30.295 29.460 -0.199 0.000 1.424 276 W HN 0.514 nan 8.180 nan 0.000 0.566 277 Y N 1.181 121.549 120.300 0.114 0.000 2.320 277 Y HA 0.558 5.109 4.550 0.001 0.000 0.324 277 Y C 0.209 176.229 175.900 0.200 0.000 1.190 277 Y CA -1.164 56.966 58.100 0.050 0.000 1.215 277 Y CB 1.652 40.154 38.460 0.069 0.000 1.221 277 Y HN 0.183 nan 8.280 nan 0.000 0.486 278 V N 2.703 122.824 119.914 0.345 0.000 2.487 278 V HA 0.156 4.277 4.120 0.001 0.000 0.298 278 V C -0.491 175.754 176.094 0.251 0.000 1.028 278 V CA -1.108 61.400 62.300 0.346 0.000 0.860 278 V CB 1.381 33.432 31.823 0.380 0.000 0.991 278 V HN 0.959 nan 8.190 nan 0.000 0.427 279 D N 2.822 123.361 120.400 0.231 0.000 2.911 279 D HA -0.194 4.446 4.640 0.001 0.000 0.227 279 D C 0.290 176.659 176.300 0.114 0.000 1.164 279 D CA 1.223 55.320 54.000 0.161 0.000 0.782 279 D CB -0.408 40.476 40.800 0.141 0.000 1.094 279 D HN 0.844 nan 8.370 nan 0.000 0.425 280 E N -0.200 120.064 120.200 0.106 0.000 2.873 280 E HA 0.173 4.524 4.350 0.001 0.000 0.232 280 E C -1.762 174.854 176.600 0.026 0.000 1.123 280 E CA -1.303 55.111 56.400 0.024 0.000 0.809 280 E CB 1.286 30.941 29.700 -0.075 0.000 1.366 280 E HN -0.079 nan 8.360 nan 0.000 0.400 281 P HA -0.035 nan 4.420 nan 0.000 0.229 281 P C 1.287 178.605 177.300 0.030 0.000 1.160 281 P CA 0.484 63.626 63.100 0.069 0.000 0.777 281 P CB 0.435 32.181 31.700 0.077 0.000 0.814 282 G N 1.343 110.142 108.800 -0.001 0.000 2.462 282 G HA2 -0.274 3.687 3.960 0.001 0.000 0.220 282 G HA3 -0.274 3.687 3.960 0.001 0.000 0.220 282 G C 1.724 176.621 174.900 -0.004 0.000 1.121 282 G CA 1.275 46.369 45.100 -0.009 0.000 0.758 282 G HN 0.438 nan 8.290 nan 0.000 0.559 283 S N 0.320 116.009 115.700 -0.019 0.000 2.368 283 S HA -0.035 4.435 4.470 0.001 0.000 0.224 283 S C 2.171 176.808 174.600 0.062 0.000 1.029 283 S CA 1.237 59.462 58.200 0.041 0.000 0.988 283 S CB -0.303 62.934 63.200 0.062 0.000 0.838 283 S HN 0.216 nan 8.310 nan 0.000 0.462 284 L N 0.502 121.751 121.223 0.043 0.000 2.162 284 L HA 0.376 4.717 4.340 0.001 0.000 0.205 284 L C 2.121 178.959 176.870 -0.054 0.000 1.086 284 L CA 0.967 55.803 54.840 -0.007 0.000 0.778 284 L CB -0.898 41.165 42.059 0.008 0.000 0.928 284 L HN 0.297 nan 8.230 nan 0.000 0.446 285 L N 0.198 121.406 121.223 -0.026 0.000 1.989 285 L HA -0.139 4.202 4.340 0.001 0.000 0.211 285 L C 2.563 179.391 176.870 -0.069 0.000 1.071 285 L CA 2.222 57.035 54.840 -0.045 0.000 0.749 285 L CB -1.018 41.034 42.059 -0.012 0.000 0.890 285 L HN 0.296 nan 8.230 nan 0.000 0.431 286 A N -1.627 121.178 122.820 -0.025 0.000 1.972 286 A HA -0.139 4.182 4.320 0.001 0.000 0.219 286 A C 2.206 179.774 177.584 -0.027 0.000 1.169 286 A CA 2.020 54.057 52.037 0.000 0.000 0.635 286 A CB -0.895 18.141 19.000 0.061 0.000 0.810 286 A HN 0.328 nan 8.150 nan 0.000 0.446 287 V N -0.944 118.922 119.914 -0.080 0.000 2.331 287 V HA -0.114 4.007 4.120 0.001 0.000 0.242 287 V C 2.317 178.225 176.094 -0.311 0.000 1.034 287 V CA 1.697 63.886 62.300 -0.186 0.000 1.027 287 V CB -0.421 31.245 31.823 -0.261 0.000 0.667 287 V HN 0.481 nan 8.190 nan 0.000 0.457 288 M N -0.683 118.699 119.600 -0.363 0.000 2.382 288 M HA 0.362 4.842 4.480 0.001 0.000 0.247 288 M C 1.003 176.823 176.300 -0.800 0.000 1.104 288 M CA 0.833 55.785 55.300 -0.581 0.000 1.030 288 M CB -0.282 32.090 32.600 -0.380 0.000 1.424 288 M HN 0.519 nan 8.290 nan 0.000 0.486 289 G N 1.687 110.178 108.800 -0.516 0.000 2.781 289 G HA2 -0.155 3.805 3.960 0.001 0.000 0.683 289 G HA3 -0.155 3.805 3.960 0.001 0.000 0.683 289 G C -2.178 172.628 174.900 -0.157 0.000 1.390 289 G CA -0.542 44.367 45.100 -0.320 0.000 0.850 289 G HN 0.112 nan 8.290 nan 0.000 0.557 290 P HA -0.101 nan 4.420 nan 0.000 0.215 290 P C 1.605 178.910 177.300 0.008 0.000 1.153 290 P CA 1.791 64.883 63.100 -0.013 0.000 0.853 290 P CB 0.005 31.709 31.700 0.007 0.000 0.788 291 K N -0.449 119.952 120.400 0.003 0.000 2.057 291 K HA -0.039 4.281 4.320 0.001 0.000 0.206 291 K C 2.160 178.790 176.600 0.050 0.000 1.050 291 K CA 1.046 57.352 56.287 0.032 0.000 0.935 291 K CB -0.626 31.889 32.500 0.025 0.000 0.715 291 K HN -0.001 nan 8.250 nan 0.000 0.439 292 V N 1.164 121.056 119.914 -0.037 0.000 2.407 292 V HA -0.187 3.934 4.120 0.001 0.000 0.245 292 V C 2.072 178.237 176.094 0.119 0.000 1.041 292 V CA 1.879 64.153 62.300 -0.042 0.000 1.040 292 V CB -0.402 31.184 31.823 -0.395 0.000 0.671 292 V HN 0.376 nan 8.190 nan 0.000 0.455 293 T N -0.714 113.867 114.554 0.044 0.000 2.720 293 T HA -0.299 4.051 4.350 0.001 0.000 0.268 293 T C 1.928 176.741 174.700 0.189 0.000 1.037 293 T CA 1.885 64.052 62.100 0.110 0.000 1.144 293 T CB -0.234 68.660 68.868 0.043 0.000 0.864 293 T HN 0.338 nan 8.240 nan 0.000 0.444 294 Q N -0.017 119.873 119.800 0.151 0.000 2.050 294 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 294 Q C 1.917 178.040 176.000 0.205 0.000 0.980 294 Q CA 1.522 57.416 55.803 0.152 0.000 0.840 294 Q CB -0.637 28.171 28.738 0.116 0.000 0.898 294 Q HN 0.699 nan 8.270 nan 0.000 0.424 295 Y N -0.818 119.568 120.300 0.144 0.000 2.114 295 Y HA -0.287 4.264 4.550 0.001 0.000 0.282 295 Y C 1.932 177.971 175.900 0.232 0.000 1.165 295 Y CA 2.093 60.300 58.100 0.178 0.000 1.148 295 Y CB -0.517 38.071 38.460 0.214 0.000 0.972 295 Y HN 0.380 nan 8.280 nan 0.000 0.504 296 W N 0.743 122.108 121.300 0.108 0.000 2.425 296 W HA -0.160 4.501 4.660 0.001 0.000 0.277 296 W C 1.539 178.050 176.519 -0.013 0.000 1.231 296 W CA 2.274 59.647 57.345 0.048 0.000 1.248 296 W CB 0.013 29.564 29.460 0.151 0.000 1.117 296 W HN 0.380 nan 8.180 nan 0.000 0.568 297 T N -3.792 110.823 114.554 0.102 0.000 2.964 297 T HA 0.160 4.511 4.350 0.001 0.000 0.250 297 T C 0.215 174.909 174.700 -0.009 0.000 0.982 297 T CA 0.028 62.152 62.100 0.039 0.000 0.959 297 T CB 0.647 69.604 68.868 0.148 0.000 1.141 297 T HN -0.250 nan 8.240 nan 0.000 0.494 298 E N 0.690 120.891 120.200 0.000 0.000 2.272 298 E HA 0.608 4.958 4.350 0.001 0.000 0.269 298 E C 0.171 176.756 176.600 -0.025 0.000 0.877 298 E CA 0.036 56.432 56.400 -0.007 0.000 0.755 298 E CB 1.940 31.655 29.700 0.025 0.000 1.192 298 E HN 0.634 nan 8.360 nan 0.000 0.422 299 G N 3.293 112.071 108.800 -0.036 0.000 2.549 299 G HA2 -0.169 3.791 3.960 0.001 0.000 0.404 299 G HA3 -0.169 3.791 3.960 0.001 0.000 0.404 299 G C -2.249 172.616 174.900 -0.059 0.000 1.292 299 G CA -0.483 44.599 45.100 -0.030 0.000 0.935 299 G HN 0.371 nan 8.290 nan 0.000 0.512 300 P HA -0.096 nan 4.420 nan 0.000 0.214 300 P C 2.388 179.634 177.300 -0.088 0.000 1.169 300 P CA 3.430 66.503 63.100 -0.045 0.000 0.908 300 P CB -0.246 31.447 31.700 -0.011 0.000 0.791 301 A N -0.228 122.518 122.820 -0.124 0.000 1.892 301 A HA -0.206 4.115 4.320 0.001 0.000 0.218 301 A C 2.382 179.789 177.584 -0.296 0.000 1.188 301 A CA 2.739 54.639 52.037 -0.229 0.000 0.631 301 A CB -1.703 17.032 19.000 -0.441 0.000 0.822 301 A HN 0.230 nan 8.150 nan 0.000 0.447 302 A N -0.677 121.951 122.820 -0.320 0.000 1.930 302 A HA -0.112 4.208 4.320 0.001 0.000 0.217 302 A C 1.915 179.364 177.584 -0.224 0.000 1.175 302 A CA 1.602 53.448 52.037 -0.318 0.000 0.627 302 A CB -0.496 18.342 19.000 -0.269 0.000 0.815 302 A HN 0.641 nan 8.150 nan 0.000 0.443 303 E N -0.657 119.450 120.200 -0.155 0.000 2.038 303 E HA -0.212 4.139 4.350 0.001 0.000 0.195 303 E C 1.949 178.481 176.600 -0.112 0.000 1.000 303 E CA 1.330 57.662 56.400 -0.113 0.000 0.803 303 E CB -0.302 29.352 29.700 -0.078 0.000 0.750 303 E HN 0.474 nan 8.360 nan 0.000 0.448 304 L N 1.012 122.170 121.223 -0.108 0.000 2.043 304 L HA -0.222 4.119 4.340 0.001 0.000 0.212 304 L C 2.168 178.974 176.870 -0.105 0.000 1.075 304 L CA 2.186 56.972 54.840 -0.089 0.000 0.752 304 L CB -0.652 41.363 42.059 -0.073 0.000 0.891 304 L HN 0.090 nan 8.230 nan 0.000 0.432 305 A N -1.004 121.723 122.820 -0.154 0.000 1.877 305 A HA -0.273 4.047 4.320 0.001 0.000 0.216 305 A C 2.339 179.821 177.584 -0.171 0.000 1.186 305 A CA 1.789 53.718 52.037 -0.180 0.000 0.620 305 A CB -0.755 18.074 19.000 -0.285 0.000 0.822 305 A HN 0.613 nan 8.150 nan 0.000 0.443 306 E N -0.919 119.174 120.200 -0.177 0.000 2.153 306 E HA -0.233 4.118 4.350 0.001 0.000 0.194 306 E C 2.230 178.765 176.600 -0.108 0.000 0.988 306 E CA 1.117 57.427 56.400 -0.151 0.000 0.811 306 E CB -0.092 29.524 29.700 -0.139 0.000 0.746 306 E HN 0.636 nan 8.360 nan 0.000 0.466 307 Q N 0.883 120.631 119.800 -0.086 0.000 2.079 307 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 307 Q C 2.007 177.989 176.000 -0.030 0.000 0.974 307 Q CA 1.336 57.106 55.803 -0.055 0.000 0.840 307 Q CB -0.017 28.692 28.738 -0.050 0.000 0.898 307 Q HN 0.263 nan 8.270 nan 0.000 0.430 308 R N -0.307 120.173 120.500 -0.034 0.000 2.115 308 R HA 0.062 4.403 4.340 0.001 0.000 0.230 308 R C 1.986 178.330 176.300 0.074 0.000 1.111 308 R CA 0.605 56.709 56.100 0.008 0.000 0.976 308 R CB 0.035 30.325 30.300 -0.017 0.000 0.870 308 R HN 0.246 nan 8.270 nan 0.000 0.445 309 L N 0.456 121.660 121.223 -0.031 0.000 2.653 309 L HA 0.103 4.443 4.340 0.001 0.000 0.232 309 L C 1.832 178.556 176.870 -0.244 0.000 1.169 309 L CA -0.024 54.723 54.840 -0.154 0.000 0.951 309 L CB -0.076 41.859 42.059 -0.206 0.000 1.181 309 L HN 0.336 nan 8.230 nan 0.000 0.460 310 G N 0.606 109.361 108.800 -0.075 0.000 2.476 310 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 310 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 310 G C 1.455 176.304 174.900 -0.084 0.000 1.164 310 G CA 1.006 46.067 45.100 -0.066 0.000 0.768 310 G HN 0.640 nan 8.290 nan 0.000 0.560 311 H N 1.057 120.089 119.070 -0.063 0.000 2.466 311 H HA -0.162 4.394 4.556 0.001 0.000 0.297 311 H C 2.172 177.463 175.328 -0.062 0.000 1.113 311 H CA 1.970 57.985 56.048 -0.055 0.000 1.273 311 H CB -1.322 28.411 29.762 -0.048 0.000 1.371 311 H HN 0.497 nan 8.280 nan 0.000 0.528 312 T N -3.687 110.542 114.554 -0.542 0.000 3.067 312 T HA 0.261 4.611 4.350 0.001 0.000 0.257 312 T C 1.926 176.487 174.700 -0.232 0.000 1.105 312 T CA 0.992 62.858 62.100 -0.391 0.000 1.104 312 T CB -0.444 68.117 68.868 -0.511 0.000 0.925 312 T HN 0.666 nan 8.240 nan 0.000 0.498 313 G N 1.607 110.288 108.800 -0.198 0.000 2.196 313 G HA2 -0.281 3.679 3.960 0.001 0.000 0.268 313 G HA3 -0.281 3.679 3.960 0.001 0.000 0.268 313 G C 0.124 174.923 174.900 -0.168 0.000 0.975 313 G CA 0.448 45.461 45.100 -0.145 0.000 0.648 313 G HN 0.588 nan 8.290 nan 0.000 0.538 314 M N 1.532 121.012 119.600 -0.200 0.000 2.200 314 M HA 0.243 4.723 4.480 0.001 0.000 0.355 314 M C -1.865 174.352 176.300 -0.137 0.000 1.283 314 M CA -1.254 53.938 55.300 -0.180 0.000 1.124 314 M CB 0.821 33.308 32.600 -0.189 0.000 1.625 314 M HN -0.065 nan 8.290 nan 0.000 0.463 315 P HA 0.080 nan 4.420 nan 0.000 0.231 315 P C 0.823 178.129 177.300 0.010 0.000 1.811 315 P CA -0.185 62.886 63.100 -0.048 0.000 1.051 315 P CB -0.538 31.140 31.700 -0.037 0.000 1.951 316 V N 0.624 120.490 119.914 -0.079 0.000 2.913 316 V HA -0.126 3.994 4.120 0.001 0.000 0.260 316 V C 1.982 177.967 176.094 -0.181 0.000 1.098 316 V CA 0.941 63.163 62.300 -0.131 0.000 1.121 316 V CB -1.208 30.467 31.823 -0.247 0.000 0.714 316 V HN 0.165 nan 8.190 nan 0.000 0.487 317 R N 0.458 120.867 120.500 -0.152 0.000 2.237 317 R HA 0.079 4.420 4.340 0.001 0.000 0.219 317 R C 2.264 178.583 176.300 0.031 0.000 1.080 317 R CA 1.159 57.181 56.100 -0.130 0.000 0.995 317 R CB -0.198 30.042 30.300 -0.100 0.000 0.875 317 R HN 0.539 nan 8.270 nan 0.000 0.462 318 R N -0.203 120.356 120.500 0.099 0.000 2.312 318 R HA 0.188 4.529 4.340 0.001 0.000 0.205 318 R C 0.306 176.791 176.300 0.308 0.000 0.904 318 R CA 0.128 56.348 56.100 0.201 0.000 1.052 318 R CB 0.312 30.738 30.300 0.210 0.000 1.014 318 R HN 0.066 nan 8.270 nan 0.000 0.503 319 M N 2.152 121.933 119.600 0.301 0.000 2.319 319 M HA 0.123 4.604 4.480 0.001 0.000 0.343 319 M C -0.207 176.407 176.300 0.524 0.000 1.364 319 M CA -0.188 55.333 55.300 0.367 0.000 1.292 319 M CB 1.222 33.899 32.600 0.129 0.000 1.432 319 M HN -0.154 nan 8.290 nan 0.000 0.448 320 V N 0.437 120.621 119.914 0.451 0.000 2.233 320 V HA 0.895 5.015 4.120 0.001 0.000 0.261 320 V C 0.177 176.446 176.094 0.292 0.000 1.076 320 V CA -0.432 62.098 62.300 0.383 0.000 1.001 320 V CB -0.031 31.979 31.823 0.311 0.000 1.206 320 V HN 1.016 nan 8.190 nan 0.000 0.468 321 G N 1.942 110.870 108.800 0.212 0.000 3.220 321 G HA2 0.127 4.087 3.960 0.001 0.000 0.636 321 G HA3 0.127 4.087 3.960 0.001 0.000 0.636 321 G C -1.219 173.768 174.900 0.145 0.000 1.226 321 G CA -0.273 44.919 45.100 0.154 0.000 1.177 321 G HN 0.997 nan 8.290 nan 0.000 0.527 322 Q N 0.748 120.607 119.800 0.099 0.000 2.345 322 Q HA 0.679 5.019 4.340 0.001 0.000 0.275 322 Q C -0.599 175.455 176.000 0.090 0.000 1.063 322 Q CA -1.041 54.826 55.803 0.106 0.000 0.819 322 Q CB 1.868 30.701 28.738 0.160 0.000 1.356 322 Q HN 1.056 nan 8.270 nan 0.000 0.418 323 H N 1.708 120.807 119.070 0.048 0.000 2.572 323 H HA 0.786 5.342 4.556 0.001 0.000 0.359 323 H C -1.149 174.202 175.328 0.038 0.000 1.134 323 H CA -0.934 55.135 56.048 0.035 0.000 1.187 323 H CB 1.776 31.512 29.762 -0.043 0.000 1.597 323 H HN 0.609 nan 8.280 nan 0.000 0.524 324 M N 2.225 121.826 119.600 0.001 0.000 2.421 324 M HA 0.490 4.970 4.480 0.001 0.000 0.287 324 M C -1.790 174.353 176.300 -0.260 0.000 1.183 324 M CA -0.247 54.914 55.300 -0.232 0.000 0.916 324 M CB 2.555 34.862 32.600 -0.488 0.000 1.701 324 M HN 0.837 nan 8.290 nan 0.000 0.470 325 T N 4.875 119.394 114.554 -0.058 0.000 2.881 325 T HA 0.516 4.866 4.350 0.001 0.000 0.291 325 T C -0.704 174.091 174.700 0.159 0.000 0.990 325 T CA -0.518 61.620 62.100 0.063 0.000 0.976 325 T CB 0.983 69.992 68.868 0.235 0.000 0.970 325 T HN 0.455 nan 8.240 nan 0.000 0.438 326 I N 3.943 124.630 120.570 0.194 0.000 2.322 326 I HA 0.243 4.413 4.170 0.001 0.000 0.292 326 I C 0.428 176.832 176.117 0.478 0.000 1.060 326 I CA -0.786 60.685 61.300 0.285 0.000 1.309 326 I CB -0.236 37.901 38.000 0.228 0.000 1.415 326 I HN 0.638 nan 8.210 nan 0.000 0.492 327 F N 10.478 130.750 119.950 0.537 0.000 2.629 327 F HA 0.082 4.609 4.527 0.001 0.000 0.377 327 F C -1.226 174.843 175.800 0.449 0.000 1.101 327 F CA -0.612 57.611 58.000 0.372 0.000 1.301 327 F CB 0.641 39.704 39.000 0.105 0.000 1.062 327 F HN 0.392 nan 8.300 nan 0.000 0.583 328 P HA 0.002 nan 4.420 nan 0.000 0.224 328 P C 0.299 177.516 177.300 -0.138 0.000 1.159 328 P CA 1.253 63.734 63.100 -1.033 0.000 0.824 328 P CB 0.241 31.063 31.700 -1.463 0.000 0.833 329 T N -4.642 109.937 114.554 0.041 0.000 3.460 329 T HA 0.225 4.575 4.350 0.001 0.000 0.304 329 T C -0.164 174.614 174.700 0.130 0.000 0.991 329 T CA -0.407 61.860 62.100 0.278 0.000 0.975 329 T CB -1.464 67.506 68.868 0.171 0.000 1.196 329 T HN 0.026 nan 8.240 nan 0.000 0.490 330 C N 2.617 122.024 119.300 0.180 0.000 2.258 330 C HA 0.790 5.250 4.460 0.001 0.000 0.321 330 C C -0.154 174.935 174.990 0.165 0.000 1.168 330 C CA -0.100 59.008 59.018 0.150 0.000 1.531 330 C CB -1.211 26.737 27.740 0.346 0.000 2.095 330 C HN 0.604 nan 8.230 nan 0.000 0.449 331 S N 4.739 120.435 115.700 -0.007 0.000 2.532 331 S HA 0.963 5.434 4.470 0.001 0.000 0.301 331 S C -0.826 173.769 174.600 -0.008 0.000 1.083 331 S CA -0.382 57.782 58.200 -0.060 0.000 1.025 331 S CB 1.299 64.452 63.200 -0.077 0.000 1.056 331 S HN 0.829 nan 8.310 nan 0.000 0.494 332 F N -0.744 119.285 119.950 0.132 0.000 2.773 332 F HA 0.653 5.180 4.527 0.001 0.000 0.314 332 F C -1.907 174.017 175.800 0.207 0.000 1.160 332 F CA -1.397 56.656 58.000 0.088 0.000 0.920 332 F CB 0.956 39.953 39.000 -0.006 0.000 1.323 332 F HN 0.288 nan 8.300 nan 0.000 0.457 333 L N 1.731 123.156 121.223 0.336 0.000 2.495 333 L HA 0.379 4.719 4.340 0.001 0.000 0.248 333 L C -2.125 174.827 176.870 0.137 0.000 1.229 333 L CA -1.562 53.380 54.840 0.171 0.000 0.942 333 L CB 1.304 43.345 42.059 -0.030 0.000 1.242 333 L HN 0.379 nan 8.230 nan 0.000 0.484 334 P HA -0.284 nan 4.420 nan 0.000 0.218 334 P C 1.402 178.638 177.300 -0.107 0.000 1.150 334 P CA 1.682 64.910 63.100 0.214 0.000 0.841 334 P CB 0.413 32.310 31.700 0.329 0.000 0.784 335 A N -0.796 121.810 122.820 -0.358 0.000 1.935 335 A HA -0.055 4.266 4.320 0.001 0.000 0.214 335 A C 1.941 179.245 177.584 -0.467 0.000 1.178 335 A CA 1.249 52.635 52.037 -1.084 0.000 0.640 335 A CB -1.060 17.296 19.000 -1.075 0.000 0.825 335 A HN 0.150 nan 8.150 nan 0.000 0.447 336 M N -2.458 117.061 119.600 -0.135 0.000 2.506 336 M HA 0.143 4.623 4.480 0.001 0.000 0.260 336 M C 0.051 176.499 176.300 0.246 0.000 1.104 336 M CA 0.861 56.237 55.300 0.127 0.000 1.112 336 M CB -0.717 31.993 32.600 0.183 0.000 1.401 336 M HN 0.266 nan 8.290 nan 0.000 0.473 337 N N 1.949 120.695 118.700 0.077 0.000 2.741 337 N HA -0.169 4.571 4.740 0.001 0.000 0.250 337 N C -0.480 175.027 175.510 -0.006 0.000 1.115 337 N CA 0.594 53.649 53.050 0.008 0.000 0.724 337 N CB -2.019 36.382 38.487 -0.144 0.000 1.090 337 N HN 0.658 nan 8.380 nan 0.000 0.558 338 N N 0.589 119.289 118.700 -0.001 0.000 2.470 338 N HA 0.239 4.980 4.740 0.001 0.000 0.268 338 N C -0.616 174.839 175.510 -0.092 0.000 1.136 338 N CA 0.102 53.122 53.050 -0.050 0.000 0.961 338 N CB 0.449 38.828 38.487 -0.180 0.000 1.067 338 N HN 0.088 nan 8.380 nan 0.000 0.468 339 I N 3.207 123.608 120.570 -0.283 0.000 2.530 339 I HA 0.447 4.617 4.170 0.001 0.000 0.297 339 I C -0.188 175.635 176.117 -0.489 0.000 1.011 339 I CA -0.523 60.517 61.300 -0.433 0.000 1.107 339 I CB 1.736 39.207 38.000 -0.883 0.000 1.285 339 I HN 0.507 nan 8.210 nan 0.000 0.436 340 R N 5.589 125.823 120.500 -0.445 0.000 2.626 340 R HA 0.762 5.103 4.340 0.001 0.000 0.274 340 R C -1.697 174.139 176.300 -0.773 0.000 1.031 340 R CA -0.814 54.923 56.100 -0.605 0.000 0.898 340 R CB 1.445 31.223 30.300 -0.870 0.000 1.222 340 R HN 0.371 nan 8.270 nan 0.000 0.455 341 I N 1.507 121.687 120.570 -0.650 0.000 2.359 341 I HA 0.344 4.514 4.170 0.001 0.000 0.294 341 I C -0.714 174.856 176.117 -0.911 0.000 0.987 341 I CA -0.648 60.221 61.300 -0.719 0.000 1.225 341 I CB 1.052 38.727 38.000 -0.541 0.000 1.366 341 I HN 0.494 nan 8.210 nan 0.000 0.466 342 W N 5.002 126.102 121.300 -0.333 0.000 2.308 342 W HA 0.376 5.036 4.660 0.001 0.000 0.311 342 W C -0.024 176.267 176.519 -0.381 0.000 1.088 342 W CA -0.649 56.527 57.345 -0.280 0.000 1.309 342 W CB 0.125 29.541 29.460 -0.073 0.000 1.229 342 W HN 0.341 nan 8.180 nan 0.000 0.427 343 H N 4.596 123.598 119.070 -0.113 0.000 2.604 343 H HA 0.198 4.755 4.556 0.001 0.000 0.306 343 H C -1.957 173.248 175.328 -0.206 0.000 1.075 343 H CA -2.252 53.620 56.048 -0.293 0.000 1.357 343 H CB 0.746 30.193 29.762 -0.525 0.000 1.426 343 H HN 0.108 nan 8.280 nan 0.000 0.470 344 P HA 0.145 nan 4.420 nan 0.000 0.275 344 P C 0.095 177.359 177.300 -0.060 0.000 1.227 344 P CA -0.502 62.537 63.100 -0.102 0.000 0.781 344 P CB 1.277 32.757 31.700 -0.367 0.000 0.906 345 R N 1.905 122.387 120.500 -0.029 0.000 2.701 345 R HA 0.470 4.810 4.340 0.001 0.000 0.281 345 R C 0.597 176.775 176.300 -0.202 0.000 1.367 345 R CA -0.191 55.862 56.100 -0.079 0.000 1.510 345 R CB 0.297 30.564 30.300 -0.056 0.000 1.306 345 R HN 0.950 nan 8.270 nan 0.000 0.682 346 G N 1.597 110.063 108.800 -0.557 0.000 2.710 346 G HA2 -0.206 3.754 3.960 0.001 0.000 0.668 346 G HA3 -0.206 3.754 3.960 0.001 0.000 0.668 346 G C -2.258 172.111 174.900 -0.886 0.000 1.320 346 G CA -0.848 43.596 45.100 -1.093 0.000 0.860 346 G HN 0.056 nan 8.290 nan 0.000 0.538 347 P HA 0.058 nan 4.420 nan 0.000 0.223 347 P C 1.045 178.316 177.300 -0.047 0.000 1.151 347 P CA 1.145 64.146 63.100 -0.164 0.000 0.787 347 P CB 0.072 31.755 31.700 -0.029 0.000 0.788 348 N N -0.459 118.198 118.700 -0.072 0.000 2.214 348 N HA 0.088 4.828 4.740 0.001 0.000 0.214 348 N C 0.099 175.622 175.510 0.022 0.000 1.132 348 N CA 0.260 53.312 53.050 0.004 0.000 0.856 348 N CB 1.122 39.611 38.487 0.004 0.000 1.020 348 N HN 0.311 nan 8.380 nan 0.000 0.509 349 E N 0.813 121.019 120.200 0.010 0.000 2.375 349 E HA 0.384 4.734 4.350 0.001 0.000 0.280 349 E C -1.464 175.174 176.600 0.063 0.000 0.972 349 E CA -0.611 55.815 56.400 0.043 0.000 0.782 349 E CB 2.061 31.773 29.700 0.020 0.000 1.229 349 E HN 0.079 nan 8.360 nan 0.000 0.439 350 I N -1.106 119.524 120.570 0.099 0.000 3.042 350 I HA 0.598 4.768 4.170 0.001 0.000 0.310 350 I C -0.841 175.341 176.117 0.109 0.000 1.117 350 I CA -0.941 60.427 61.300 0.114 0.000 1.003 350 I CB 2.230 40.332 38.000 0.171 0.000 1.228 350 I HN 0.382 nan 8.210 nan 0.000 0.443 351 E N 2.550 122.814 120.200 0.107 0.000 2.204 351 E HA 0.560 4.910 4.350 0.001 0.000 0.276 351 E C -1.230 175.435 176.600 0.109 0.000 0.974 351 E CA -1.011 55.480 56.400 0.152 0.000 0.815 351 E CB 2.936 32.821 29.700 0.309 0.000 1.119 351 E HN 0.409 nan 8.360 nan 0.000 0.393 352 V N 2.506 122.382 119.914 -0.063 0.000 2.398 352 V HA 0.253 4.373 4.120 0.001 0.000 0.286 352 V C -1.053 175.011 176.094 -0.051 0.000 1.026 352 V CA -0.819 61.313 62.300 -0.280 0.000 0.868 352 V CB 0.388 31.662 31.823 -0.915 0.000 0.982 352 V HN 0.607 nan 8.190 nan 0.000 0.443 353 W N 3.387 124.483 121.300 -0.340 0.000 2.411 353 W HA 0.796 5.456 4.660 0.001 0.000 0.317 353 W C 0.091 176.568 176.519 -0.070 0.000 1.030 353 W CA -0.908 56.377 57.345 -0.099 0.000 1.239 353 W CB 1.653 31.115 29.460 0.004 0.000 1.304 353 W HN 0.668 nan 8.180 nan 0.000 0.437 354 A N 4.821 127.809 122.820 0.280 0.000 2.374 354 A HA 0.993 5.313 4.320 0.001 0.000 0.317 354 A C -1.281 176.545 177.584 0.402 0.000 1.094 354 A CA -0.516 51.672 52.037 0.252 0.000 0.765 354 A CB 1.280 20.491 19.000 0.351 0.000 1.268 354 A HN 0.648 nan 8.150 nan 0.000 0.438 355 F N -0.867 119.159 119.950 0.127 0.000 2.831 355 F HA 0.860 5.387 4.527 0.001 0.000 0.318 355 F C -0.385 175.478 175.800 0.104 0.000 1.174 355 F CA -0.348 57.729 58.000 0.129 0.000 0.918 355 F CB 1.492 40.593 39.000 0.168 0.000 1.364 355 F HN 0.705 nan 8.300 nan 0.000 0.475 356 T N -0.078 114.591 114.554 0.191 0.000 2.912 356 T HA 0.723 5.074 4.350 0.001 0.000 0.299 356 T C -1.404 173.316 174.700 0.033 0.000 1.052 356 T CA -0.746 61.378 62.100 0.041 0.000 0.996 356 T CB 1.688 70.625 68.868 0.115 0.000 1.070 356 T HN 0.856 nan 8.240 nan 0.000 0.465 357 L N 2.882 124.052 121.223 -0.089 0.000 2.317 357 L HA 0.830 5.171 4.340 0.001 0.000 0.281 357 L C -0.022 176.697 176.870 -0.252 0.000 1.024 357 L CA -1.306 53.446 54.840 -0.147 0.000 0.810 357 L CB 1.860 43.836 42.059 -0.138 0.000 1.240 357 L HN 0.788 nan 8.230 nan 0.000 0.427 358 V N -1.889 117.888 119.914 -0.229 0.000 3.001 358 V HA 0.517 4.637 4.120 0.001 0.000 0.314 358 V C -0.591 175.420 176.094 -0.139 0.000 1.099 358 V CA -1.063 61.074 62.300 -0.272 0.000 0.989 358 V CB 2.120 33.823 31.823 -0.200 0.000 1.040 358 V HN 0.538 nan 8.190 nan 0.000 0.434 359 D N 2.051 122.406 120.400 -0.074 0.000 2.458 359 D HA 0.308 4.948 4.640 0.001 0.000 0.243 359 D C 1.194 177.494 176.300 -0.000 0.000 1.146 359 D CA 0.812 54.823 54.000 0.018 0.000 0.877 359 D CB 1.900 42.783 40.800 0.138 0.000 1.176 359 D HN 0.925 nan 8.370 nan 0.000 0.461 360 A N 3.047 125.869 122.820 0.003 0.000 2.019 360 A HA -0.194 4.126 4.320 0.001 0.000 0.219 360 A C 1.182 178.772 177.584 0.009 0.000 1.164 360 A CA 1.364 53.398 52.037 -0.005 0.000 0.644 360 A CB -0.073 18.926 19.000 -0.002 0.000 0.805 360 A HN 0.580 nan 8.150 nan 0.000 0.449 361 D N -0.962 119.457 120.400 0.031 0.000 2.463 361 D HA 0.463 5.103 4.640 0.001 0.000 0.224 361 D C 0.335 176.678 176.300 0.071 0.000 1.174 361 D CA 0.249 54.275 54.000 0.043 0.000 0.829 361 D CB -0.501 40.325 40.800 0.044 0.000 0.993 361 D HN 0.319 nan 8.370 nan 0.000 0.497 362 A N 1.044 123.900 122.820 0.061 0.000 2.407 362 A HA 0.503 4.823 4.320 0.001 0.000 0.248 362 A C -2.225 175.366 177.584 0.012 0.000 1.082 362 A CA -1.059 51.005 52.037 0.044 0.000 0.785 362 A CB -0.065 18.883 19.000 -0.088 0.000 1.020 362 A HN 0.070 nan 8.150 nan 0.000 0.489 363 P HA 0.123 nan 4.420 nan 0.000 0.268 363 P C 0.762 178.059 177.300 -0.005 0.000 1.208 363 P CA 0.695 63.806 63.100 0.018 0.000 0.777 363 P CB 0.621 32.342 31.700 0.036 0.000 0.875 364 A N 2.429 125.253 122.820 0.006 0.000 2.070 364 A HA -0.197 4.124 4.320 0.001 0.000 0.220 364 A C 1.751 179.338 177.584 0.004 0.000 1.159 364 A CA 1.550 53.589 52.037 0.004 0.000 0.656 364 A CB -0.910 18.093 19.000 0.006 0.000 0.800 364 A HN 0.573 nan 8.150 nan 0.000 0.453 365 E N 0.163 120.365 120.200 0.004 0.000 2.051 365 E HA -0.149 4.202 4.350 0.001 0.000 0.192 365 E C 1.763 178.360 176.600 -0.004 0.000 0.991 365 E CA 1.333 57.736 56.400 0.005 0.000 0.799 365 E CB -0.238 29.470 29.700 0.013 0.000 0.748 365 E HN 0.541 nan 8.360 nan 0.000 0.449 366 I N 1.105 121.656 120.570 -0.032 0.000 2.286 366 I HA -0.163 4.008 4.170 0.001 0.000 0.245 366 I C 1.888 178.039 176.117 0.056 0.000 1.104 366 I CA 1.214 62.472 61.300 -0.070 0.000 1.397 366 I CB -0.878 36.937 38.000 -0.309 0.000 1.072 366 I HN 0.092 nan 8.210 nan 0.000 0.417 367 K N 0.598 121.020 120.400 0.037 0.000 2.020 367 K HA -0.258 4.063 4.320 0.001 0.000 0.212 367 K C 2.071 178.731 176.600 0.101 0.000 1.050 367 K CA 1.740 58.074 56.287 0.079 0.000 0.929 367 K CB -0.165 32.347 32.500 0.020 0.000 0.714 367 K HN 0.081 nan 8.250 nan 0.000 0.443 368 E N 1.299 121.529 120.200 0.050 0.000 2.110 368 E HA -0.189 4.162 4.350 0.001 0.000 0.193 368 E C 1.805 178.422 176.600 0.030 0.000 0.988 368 E CA 1.402 57.821 56.400 0.031 0.000 0.804 368 E CB -0.009 29.695 29.700 0.007 0.000 0.745 368 E HN 0.172 nan 8.360 nan 0.000 0.458 369 E N -0.555 119.665 120.200 0.034 0.000 2.077 369 E HA -0.195 4.156 4.350 0.001 0.000 0.193 369 E C 2.132 178.772 176.600 0.068 0.000 0.989 369 E CA 1.024 57.454 56.400 0.050 0.000 0.800 369 E CB -0.491 29.210 29.700 0.001 0.000 0.746 369 E HN 0.492 nan 8.360 nan 0.000 0.452 370 Y N 0.825 121.165 120.300 0.066 0.000 2.224 370 Y HA -0.171 4.379 4.550 0.001 0.000 0.289 370 Y C 2.758 178.700 175.900 0.070 0.000 1.146 370 Y CA 1.562 59.703 58.100 0.069 0.000 1.182 370 Y CB -0.035 38.440 38.460 0.024 0.000 0.983 370 Y HN -0.027 nan 8.280 nan 0.000 0.524 371 R N 0.490 121.099 120.500 0.182 0.000 2.057 371 R HA -0.135 4.206 4.340 0.001 0.000 0.229 371 R C 2.288 178.616 176.300 0.046 0.000 1.136 371 R CA 1.384 57.548 56.100 0.108 0.000 0.952 371 R CB -0.146 30.194 30.300 0.066 0.000 0.848 371 R HN 0.246 nan 8.270 nan 0.000 0.430 372 R N -0.857 119.624 120.500 -0.031 0.000 2.083 372 R HA -0.169 4.171 4.340 0.001 0.000 0.237 372 R C 2.210 178.395 176.300 -0.191 0.000 1.137 372 R CA 2.161 58.170 56.100 -0.151 0.000 0.951 372 R CB -0.504 29.621 30.300 -0.292 0.000 0.851 372 R HN 0.486 nan 8.270 nan 0.000 0.434 373 H N -0.394 118.648 119.070 -0.047 0.000 2.470 373 H HA 0.071 4.628 4.556 0.001 0.000 0.289 373 H C 1.816 177.076 175.328 -0.113 0.000 1.033 373 H CA 0.784 56.772 56.048 -0.101 0.000 1.331 373 H CB 0.113 29.796 29.762 -0.131 0.000 1.414 373 H HN 0.236 nan 8.280 nan 0.000 0.545 374 N N 0.327 119.106 118.700 0.132 0.000 2.171 374 N HA -0.105 4.635 4.740 0.001 0.000 0.184 374 N C 1.722 177.294 175.510 0.104 0.000 1.021 374 N CA 1.010 54.191 53.050 0.219 0.000 0.854 374 N CB 0.143 38.813 38.487 0.305 0.000 0.994 374 N HN 0.309 nan 8.380 nan 0.000 0.426 375 I N 1.177 121.772 120.570 0.043 0.000 2.142 375 I HA -0.266 3.904 4.170 0.001 0.000 0.240 375 I C 2.705 178.786 176.117 -0.061 0.000 1.078 375 I CA 1.031 62.329 61.300 -0.004 0.000 1.343 375 I CB -0.280 37.706 38.000 -0.023 0.000 1.046 375 I HN 0.088 nan 8.210 nan 0.000 0.405 376 R N 0.804 121.246 120.500 -0.097 0.000 2.117 376 R HA -0.186 4.155 4.340 0.001 0.000 0.243 376 R C 1.897 178.105 176.300 -0.152 0.000 1.143 376 R CA 1.837 57.870 56.100 -0.112 0.000 0.968 376 R CB -0.057 30.180 30.300 -0.105 0.000 0.863 376 R HN 0.467 nan 8.270 nan 0.000 0.444 377 N N -1.493 117.010 118.700 -0.328 0.000 2.482 377 N HA -0.002 4.738 4.740 0.001 0.000 0.179 377 N C 0.463 175.694 175.510 -0.464 0.000 1.039 377 N CA 0.783 53.470 53.050 -0.606 0.000 0.884 377 N CB 0.426 37.990 38.487 -1.538 0.000 1.113 377 N HN 0.133 nan 8.380 nan 0.000 0.440 378 F N 0.595 120.603 119.950 0.098 0.000 2.746 378 F HA 0.284 4.812 4.527 0.001 0.000 0.320 378 F C 1.330 177.204 175.800 0.123 0.000 1.097 378 F CA -0.863 57.231 58.000 0.157 0.000 1.195 378 F CB -0.339 38.771 39.000 0.184 0.000 1.056 378 F HN -0.203 nan 8.300 nan 0.000 0.562 379 S N 0.549 116.303 115.700 0.090 0.000 2.652 379 S HA 0.562 5.033 4.470 0.001 0.000 0.267 379 S C 1.789 176.087 174.600 -0.504 0.000 1.201 379 S CA -0.045 58.046 58.200 -0.182 0.000 0.996 379 S CB 1.039 64.151 63.200 -0.147 0.000 1.054 379 S HN 0.143 nan 8.310 nan 0.000 0.561 380 A N 0.347 122.552 122.820 -1.025 0.000 1.986 380 A HA 0.095 4.416 4.320 0.001 0.000 0.220 380 A C 1.975 179.296 177.584 -0.438 0.000 1.171 380 A CA 1.737 53.122 52.037 -1.087 0.000 0.640 380 A CB -1.631 16.754 19.000 -1.025 0.000 0.811 380 A HN 1.210 nan 8.150 nan 0.000 0.451 381 G N -0.933 107.694 108.800 -0.289 0.000 3.088 381 G HA2 0.403 4.363 3.960 0.001 0.000 0.217 381 G HA3 0.403 4.363 3.960 0.001 0.000 0.217 381 G C 0.724 175.561 174.900 -0.104 0.000 1.159 381 G CA 0.465 45.471 45.100 -0.157 0.000 0.760 381 G HN 0.747 nan 8.290 nan 0.000 0.550 382 G N 0.262 109.005 108.800 -0.095 0.000 2.432 382 G HA2 0.304 4.265 3.960 0.001 0.000 0.239 382 G HA3 0.304 4.265 3.960 0.001 0.000 0.239 382 G C 1.288 176.189 174.900 0.001 0.000 1.291 382 G CA 0.286 45.361 45.100 -0.042 0.000 0.863 382 G HN 0.587 nan 8.290 nan 0.000 0.560 383 V N 0.072 119.985 119.914 -0.003 0.000 3.078 383 V HA 0.016 4.137 4.120 0.001 0.000 0.265 383 V C 1.769 177.833 176.094 -0.050 0.000 1.122 383 V CA 1.237 63.525 62.300 -0.020 0.000 1.141 383 V CB -0.921 30.881 31.823 -0.035 0.000 0.735 383 V HN 0.519 nan 8.190 nan 0.000 0.498 384 F N 0.765 120.656 119.950 -0.099 0.000 2.315 384 F HA 0.257 4.784 4.527 0.001 0.000 0.284 384 F C 2.407 178.303 175.800 0.161 0.000 1.049 384 F CA 1.211 59.153 58.000 -0.097 0.000 1.323 384 F CB -0.540 38.315 39.000 -0.242 0.000 1.113 384 F HN 0.157 nan 8.300 nan 0.000 0.544 385 E N 0.802 121.237 120.200 0.391 0.000 2.114 385 E HA -0.273 4.078 4.350 0.001 0.000 0.199 385 E C 2.006 178.720 176.600 0.190 0.000 1.008 385 E CA 1.889 58.502 56.400 0.356 0.000 0.810 385 E CB -0.372 29.539 29.700 0.352 0.000 0.739 385 E HN 0.424 nan 8.360 nan 0.000 0.456 386 Q N -0.360 119.498 119.800 0.097 0.000 2.133 386 Q HA -0.213 4.127 4.340 0.001 0.000 0.208 386 Q C 1.628 177.626 176.000 -0.003 0.000 0.991 386 Q CA 1.758 57.577 55.803 0.026 0.000 0.867 386 Q CB -0.149 28.584 28.738 -0.008 0.000 0.911 386 Q HN 0.397 nan 8.270 nan 0.000 0.417 387 D N -0.125 120.288 120.400 0.022 0.000 2.213 387 D HA -0.079 4.562 4.640 0.001 0.000 0.205 387 D C 1.320 177.512 176.300 -0.180 0.000 0.961 387 D CA 0.595 54.561 54.000 -0.057 0.000 0.853 387 D CB -0.120 40.659 40.800 -0.034 0.000 0.967 387 D HN 0.184 nan 8.370 nan 0.000 0.496 388 D N 0.525 120.839 120.400 -0.143 0.000 2.078 388 D HA -0.111 4.530 4.640 0.001 0.000 0.193 388 D C 2.125 177.780 176.300 -1.075 0.000 0.990 388 D CA 1.399 55.061 54.000 -0.563 0.000 0.827 388 D CB -0.423 40.133 40.800 -0.408 0.000 0.975 388 D HN 0.252 nan 8.370 nan 0.000 0.451 389 G N 0.639 109.033 108.800 -0.677 0.000 2.443 389 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 389 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 389 G C 1.555 176.318 174.900 -0.228 0.000 1.131 389 G CA 0.751 45.592 45.100 -0.431 0.000 0.775 389 G HN 0.211 nan 8.290 nan 0.000 0.547 390 E N 1.346 121.423 120.200 -0.205 0.000 2.085 390 E HA -0.126 4.224 4.350 0.001 0.000 0.194 390 E C 2.136 178.634 176.600 -0.170 0.000 0.994 390 E CA 1.688 58.005 56.400 -0.138 0.000 0.801 390 E CB -0.537 29.093 29.700 -0.117 0.000 0.743 390 E HN 0.617 nan 8.360 nan 0.000 0.453 391 N N -0.844 117.689 118.700 -0.278 0.000 2.039 391 N HA -0.160 4.580 4.740 0.001 0.000 0.193 391 N C 1.412 176.828 175.510 -0.156 0.000 1.044 391 N CA 1.419 54.322 53.050 -0.246 0.000 0.847 391 N CB -0.303 37.995 38.487 -0.314 0.000 1.030 391 N HN 0.270 nan 8.380 nan 0.000 0.422 392 W N 0.989 122.140 121.300 -0.249 0.000 2.374 392 W HA -0.011 4.649 4.660 0.001 0.000 0.288 392 W C 2.053 178.405 176.519 -0.278 0.000 1.218 392 W CA 0.169 57.294 57.345 -0.367 0.000 1.245 392 W CB -1.294 28.029 29.460 -0.229 0.000 1.126 392 W HN -0.060 nan 8.180 nan 0.000 0.545 393 V N 0.646 120.593 119.914 0.054 0.000 2.307 393 V HA -0.241 3.879 4.120 0.001 0.000 0.245 393 V C 2.412 178.490 176.094 -0.027 0.000 1.045 393 V CA 1.960 64.278 62.300 0.030 0.000 1.024 393 V CB -0.607 31.238 31.823 0.037 0.000 0.651 393 V HN -0.014 nan 8.190 nan 0.000 0.449 394 E N -0.206 119.958 120.200 -0.060 0.000 2.150 394 E HA -0.101 4.250 4.350 0.001 0.000 0.193 394 E C 2.141 178.676 176.600 -0.108 0.000 0.985 394 E CA 1.014 57.370 56.400 -0.073 0.000 0.814 394 E CB -0.218 29.435 29.700 -0.079 0.000 0.752 394 E HN 0.570 nan 8.360 nan 0.000 0.466 395 I N 0.816 121.275 120.570 -0.185 0.000 2.142 395 I HA -0.325 3.845 4.170 0.001 0.000 0.240 395 I C 2.647 178.643 176.117 -0.202 0.000 1.078 395 I CA 1.269 62.395 61.300 -0.289 0.000 1.343 395 I CB -0.200 37.409 38.000 -0.652 0.000 1.046 395 I HN 0.082 nan 8.210 nan 0.000 0.405 396 Q N 1.227 120.929 119.800 -0.162 0.000 2.135 396 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 396 Q C 1.982 177.985 176.000 0.005 0.000 0.981 396 Q CA 1.797 57.592 55.803 -0.013 0.000 0.856 396 Q CB -0.144 28.618 28.738 0.040 0.000 0.902 396 Q HN 0.190 nan 8.270 nan 0.000 0.425 397 K N -0.678 119.713 120.400 -0.015 0.000 2.057 397 K HA -0.048 4.272 4.320 0.001 0.000 0.207 397 K C 1.867 178.467 176.600 -0.000 0.000 1.049 397 K CA 1.855 58.141 56.287 -0.001 0.000 0.931 397 K CB -1.040 31.456 32.500 -0.008 0.000 0.714 397 K HN 0.276 nan 8.250 nan 0.000 0.440 398 G N 0.832 109.621 108.800 -0.018 0.000 2.422 398 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 398 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 398 G C 1.310 176.216 174.900 0.010 0.000 1.146 398 G CA 0.892 45.986 45.100 -0.011 0.000 0.769 398 G HN 0.329 nan 8.290 nan 0.000 0.547 399 L N 0.172 121.408 121.223 0.021 0.000 2.633 399 L HA 0.048 4.388 4.340 0.001 0.000 0.235 399 L C 2.637 179.545 176.870 0.064 0.000 1.163 399 L CA 0.194 55.066 54.840 0.053 0.000 0.859 399 L CB -0.212 41.902 42.059 0.092 0.000 0.973 399 L HN 0.223 nan 8.230 nan 0.000 0.451 400 R N 0.166 120.697 120.500 0.053 0.000 2.275 400 R HA 0.083 4.423 4.340 0.001 0.000 0.199 400 R C 1.136 177.479 176.300 0.071 0.000 0.989 400 R CA 0.266 56.403 56.100 0.061 0.000 1.016 400 R CB -0.043 30.285 30.300 0.048 0.000 0.918 400 R HN 0.265 nan 8.270 nan 0.000 0.473 401 G N -0.378 108.460 108.800 0.064 0.000 2.444 401 G HA2 -0.007 3.953 3.960 0.001 0.000 0.268 401 G HA3 -0.007 3.953 3.960 0.001 0.000 0.268 401 G C -0.025 174.940 174.900 0.109 0.000 1.203 401 G CA -0.503 44.645 45.100 0.080 0.000 0.835 401 G HN 0.095 nan 8.290 nan 0.000 0.543 402 Y N 1.696 122.012 120.300 0.026 0.000 2.089 402 Y HA -0.129 4.421 4.550 0.001 0.000 0.282 402 Y C 2.499 178.414 175.900 0.026 0.000 1.139 402 Y CA 2.027 60.144 58.100 0.027 0.000 1.123 402 Y CB 0.130 38.603 38.460 0.022 0.000 0.980 402 Y HN 0.370 nan 8.280 nan 0.000 0.493 403 K N 0.659 120.944 120.400 -0.192 0.000 2.147 403 K HA -0.078 4.242 4.320 0.001 0.000 0.205 403 K C 2.302 178.806 176.600 -0.160 0.000 1.049 403 K CA 1.092 57.226 56.287 -0.254 0.000 0.936 403 K CB -1.076 31.378 32.500 -0.077 0.000 0.722 403 K HN 0.476 nan 8.250 nan 0.000 0.446 404 A N 1.546 124.320 122.820 -0.076 0.000 2.076 404 A HA -0.168 4.152 4.320 0.001 0.000 0.220 404 A C 1.730 179.287 177.584 -0.044 0.000 1.160 404 A CA 1.519 53.531 52.037 -0.042 0.000 0.653 404 A CB -0.190 18.805 19.000 -0.007 0.000 0.801 404 A HN 0.281 nan 8.150 nan 0.000 0.455 405 K N -0.507 119.845 120.400 -0.080 0.000 2.358 405 K HA 0.064 4.384 4.320 0.001 0.000 0.200 405 K C 1.595 178.131 176.600 -0.107 0.000 1.030 405 K CA 0.678 56.932 56.287 -0.055 0.000 1.097 405 K CB 0.401 32.900 32.500 -0.002 0.000 0.862 405 K HN 0.580 nan 8.250 nan 0.000 0.534 406 S N 0.007 115.589 115.700 -0.197 0.000 2.478 406 S HA 0.047 4.517 4.470 0.001 0.000 0.222 406 S C 0.749 175.282 174.600 -0.112 0.000 1.008 406 S CA -0.047 58.022 58.200 -0.218 0.000 0.928 406 S CB 0.135 63.111 63.200 -0.373 0.000 0.781 406 S HN 0.136 nan 8.310 nan 0.000 0.518 407 Q N 1.938 121.688 119.800 -0.085 0.000 2.345 407 Q HA 0.533 4.873 4.340 0.001 0.000 0.268 407 Q C -2.778 173.199 176.000 -0.038 0.000 1.054 407 Q CA -2.639 53.132 55.803 -0.052 0.000 0.835 407 Q CB 1.954 30.664 28.738 -0.046 0.000 1.339 407 Q HN 0.251 nan 8.270 nan 0.000 0.447 408 P HA 0.179 nan 4.420 nan 0.000 0.276 408 P C -0.885 176.397 177.300 -0.030 0.000 1.252 408 P CA -0.225 62.854 63.100 -0.035 0.000 0.802 408 P CB 0.907 32.585 31.700 -0.036 0.000 1.035 409 L N 0.973 122.175 121.223 -0.035 0.000 2.360 409 L HA 0.392 4.732 4.340 0.001 0.000 0.271 409 L C 0.885 177.736 176.870 -0.033 0.000 1.057 409 L CA -0.761 54.065 54.840 -0.023 0.000 0.803 409 L CB 0.445 42.503 42.059 -0.002 0.000 1.207 409 L HN 0.370 nan 8.230 nan 0.000 0.445 410 N N 0.953 119.644 118.700 -0.016 0.000 2.406 410 N HA 0.386 5.126 4.740 0.001 0.000 0.251 410 N C -0.283 175.221 175.510 -0.010 0.000 1.069 410 N CA -0.105 52.937 53.050 -0.013 0.000 0.947 410 N CB 0.954 39.440 38.487 -0.001 0.000 1.111 410 N HN 0.728 nan 8.380 nan 0.000 0.497 411 A N 3.583 126.390 122.820 -0.022 0.000 3.041 411 A HA 0.174 4.495 4.320 0.001 0.000 0.307 411 A C 0.395 177.971 177.584 -0.014 0.000 1.116 411 A CA -0.413 51.618 52.037 -0.011 0.000 1.001 411 A CB 0.104 19.095 19.000 -0.015 0.000 1.112 411 A HN 0.808 nan 8.150 nan 0.000 0.556 412 Q N -0.389 119.399 119.800 -0.020 0.000 2.246 412 Q HA 0.254 4.594 4.340 0.001 0.000 0.202 412 Q C 0.300 176.283 176.000 -0.028 0.000 0.883 412 Q CA -0.035 55.756 55.803 -0.021 0.000 0.952 412 Q CB 0.179 28.907 28.738 -0.017 0.000 1.078 412 Q HN 0.759 nan 8.270 nan 0.000 0.493 413 M N 0.486 120.060 119.600 -0.044 0.000 2.194 413 M HA 0.194 4.675 4.480 0.001 0.000 0.347 413 M C 0.458 176.738 176.300 -0.033 0.000 1.439 413 M CA 0.832 56.093 55.300 -0.066 0.000 1.131 413 M CB 0.362 32.872 32.600 -0.150 0.000 1.733 413 M HN 0.404 nan 8.290 nan 0.000 0.467 414 G N 4.027 112.823 108.800 -0.006 0.000 2.160 414 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 414 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 414 G C -0.417 174.484 174.900 0.003 0.000 1.022 414 G CA -0.511 44.599 45.100 0.017 0.000 0.741 414 G HN 0.602 nan 8.290 nan 0.000 0.508 415 L N 0.815 122.034 121.223 -0.006 0.000 2.534 415 L HA 0.488 4.828 4.340 0.001 0.000 0.271 415 L C 1.741 178.607 176.870 -0.007 0.000 1.178 415 L CA 1.501 56.334 54.840 -0.011 0.000 0.907 415 L CB 0.108 42.159 42.059 -0.013 0.000 1.164 415 L HN 1.492 nan 8.230 nan 0.000 0.482 416 G N 4.310 113.104 108.800 -0.010 0.000 2.283 416 G HA2 -0.372 3.589 3.960 0.001 0.000 0.280 416 G HA3 -0.372 3.589 3.960 0.001 0.000 0.280 416 G C 1.178 176.082 174.900 0.007 0.000 1.029 416 G CA 0.918 46.015 45.100 -0.004 0.000 0.840 416 G HN 0.697 nan 8.290 nan 0.000 0.505 417 R N -0.528 119.980 120.500 0.013 0.000 2.335 417 R HA 0.267 4.607 4.340 0.001 0.000 0.210 417 R C 1.129 177.456 176.300 0.045 0.000 0.892 417 R CA 0.510 56.626 56.100 0.027 0.000 1.048 417 R CB 0.474 30.793 30.300 0.031 0.000 1.067 417 R HN 0.310 nan 8.270 nan 0.000 0.524 418 S N 1.251 116.974 115.700 0.037 0.000 2.586 418 S HA 0.275 4.745 4.470 0.001 0.000 0.274 418 S C -0.489 174.153 174.600 0.070 0.000 1.281 418 S CA -0.538 57.695 58.200 0.056 0.000 1.035 418 S CB 1.160 64.376 63.200 0.026 0.000 0.962 418 S HN 0.155 nan 8.310 nan 0.000 0.512 419 Q N -0.516 119.351 119.800 0.112 0.000 2.482 419 Q HA 0.452 4.793 4.340 0.001 0.000 0.286 419 Q C -0.169 175.930 176.000 0.165 0.000 1.007 419 Q CA -0.976 54.896 55.803 0.116 0.000 0.801 419 Q CB 0.805 29.602 28.738 0.097 0.000 1.455 419 Q HN 0.569 nan 8.270 nan 0.000 0.398 420 T N -3.127 111.515 114.554 0.146 0.000 3.129 420 T HA 0.126 4.476 4.350 0.001 0.000 0.251 420 T C 1.395 176.194 174.700 0.166 0.000 1.117 420 T CA 0.688 62.891 62.100 0.173 0.000 1.034 420 T CB -0.255 68.698 68.868 0.142 0.000 0.968 420 T HN 0.740 nan 8.240 nan 0.000 0.526 421 G N 0.284 109.170 108.800 0.144 0.000 2.471 421 G HA2 -0.090 3.870 3.960 0.001 0.000 0.219 421 G HA3 -0.090 3.870 3.960 0.001 0.000 0.219 421 G C 0.490 175.463 174.900 0.122 0.000 1.125 421 G CA -0.163 45.001 45.100 0.105 0.000 0.775 421 G HN 0.692 nan 8.290 nan 0.000 0.548 422 H N 1.739 120.878 119.070 0.114 0.000 3.195 422 H HA 0.053 4.610 4.556 0.001 0.000 0.302 422 H C -0.821 174.535 175.328 0.047 0.000 0.950 422 H CA -0.383 55.735 56.048 0.117 0.000 1.398 422 H CB 1.399 31.298 29.762 0.229 0.000 1.377 422 H HN 0.082 nan 8.280 nan 0.000 0.572 423 P HA -0.047 nan 4.420 nan 0.000 0.241 423 P C -0.029 177.230 177.300 -0.067 0.000 1.191 423 P CA 0.754 63.821 63.100 -0.056 0.000 0.771 423 P CB 0.710 32.341 31.700 -0.115 0.000 0.929 424 D N -0.842 119.545 120.400 -0.022 0.000 2.597 424 D HA 0.134 4.775 4.640 0.001 0.000 0.261 424 D C 0.159 176.080 176.300 -0.632 0.000 1.023 424 D CA 0.644 54.353 54.000 -0.486 0.000 0.927 424 D CB 0.039 40.270 40.800 -0.948 0.000 1.168 424 D HN 0.201 nan 8.370 nan 0.000 0.491 425 F N 2.202 122.307 119.950 0.258 0.000 2.499 425 F HA 0.377 4.905 4.527 0.001 0.000 0.333 425 F C -2.234 173.687 175.800 0.201 0.000 1.138 425 F CA -2.384 55.709 58.000 0.155 0.000 0.945 425 F CB 2.064 41.258 39.000 0.324 0.000 1.181 425 F HN -0.307 nan 8.300 nan 0.000 0.435 426 P HA 0.349 nan 4.420 nan 0.000 0.272 426 P C 0.409 177.925 177.300 0.360 0.000 1.223 426 P CA 0.402 63.624 63.100 0.204 0.000 0.784 426 P CB 1.192 32.919 31.700 0.045 0.000 0.923 427 G N 1.700 110.704 108.800 0.340 0.000 2.627 427 G HA2 -0.216 3.745 3.960 0.001 0.000 0.214 427 G HA3 -0.216 3.745 3.960 0.001 0.000 0.214 427 G C -0.409 174.717 174.900 0.376 0.000 1.331 427 G CA -0.577 44.780 45.100 0.429 0.000 0.891 427 G HN 0.721 nan 8.290 nan 0.000 0.539 428 N N 0.276 119.158 118.700 0.303 0.000 2.434 428 N HA 0.372 5.112 4.740 0.001 0.000 0.273 428 N C -0.028 175.584 175.510 0.170 0.000 1.210 428 N CA 0.261 53.406 53.050 0.159 0.000 0.992 428 N CB 0.156 38.656 38.487 0.021 0.000 1.355 428 N HN 0.688 nan 8.380 nan 0.000 0.495 429 V N 1.656 121.699 119.914 0.216 0.000 2.513 429 V HA 0.837 4.957 4.120 0.001 0.000 0.299 429 V C 0.947 177.108 176.094 0.111 0.000 1.035 429 V CA -0.520 61.892 62.300 0.187 0.000 0.889 429 V CB 1.428 33.407 31.823 0.260 0.000 0.988 429 V HN 0.652 nan 8.190 nan 0.000 0.440 430 G N 2.004 110.811 108.800 0.012 0.000 3.058 430 G HA2 0.467 4.427 3.960 0.001 0.000 0.282 430 G HA3 0.467 4.427 3.960 0.001 0.000 0.282 430 G C -1.793 173.102 174.900 -0.007 0.000 1.248 430 G CA -0.566 44.553 45.100 0.031 0.000 0.822 430 G HN 0.420 nan 8.290 nan 0.000 0.579 431 Y N 0.012 120.243 120.300 -0.116 0.000 2.304 431 Y HA 0.409 4.960 4.550 0.001 0.000 0.327 431 Y C 1.513 177.265 175.900 -0.247 0.000 1.209 431 Y CA -0.193 57.812 58.100 -0.158 0.000 1.299 431 Y CB 1.816 40.227 38.460 -0.081 0.000 1.249 431 Y HN 0.292 nan 8.280 nan 0.000 0.519 432 V N 6.065 125.399 119.914 -0.967 0.000 2.490 432 V HA -0.223 3.897 4.120 0.001 0.000 0.250 432 V C -0.302 175.279 176.094 -0.854 0.000 1.061 432 V CA 1.549 63.264 62.300 -0.975 0.000 1.064 432 V CB -0.717 30.490 31.823 -1.026 0.000 0.670 432 V HN 0.635 nan 8.190 nan 0.000 0.461 433 Y N 1.012 120.781 120.300 -0.885 0.000 2.594 433 Y HA 0.736 5.287 4.550 0.001 0.000 0.342 433 Y C 0.245 175.995 175.900 -0.250 0.000 1.010 433 Y CA -0.678 57.177 58.100 -0.408 0.000 1.270 433 Y CB 0.199 38.533 38.460 -0.209 0.000 1.125 433 Y HN 0.240 nan 8.280 nan 0.000 0.513 434 A N 2.011 124.784 122.820 -0.079 0.000 2.599 434 A HA 0.625 4.945 4.320 0.001 0.000 0.294 434 A C -0.423 177.129 177.584 -0.053 0.000 1.055 434 A CA -0.936 51.065 52.037 -0.060 0.000 0.683 434 A CB 1.044 20.024 19.000 -0.033 0.000 1.278 434 A HN 0.608 nan 8.150 nan 0.000 0.412 435 E N 0.264 120.438 120.200 -0.043 0.000 2.499 435 E HA 0.121 4.472 4.350 0.001 0.000 0.207 435 E C 0.651 177.246 176.600 -0.009 0.000 1.034 435 E CA -0.101 56.293 56.400 -0.010 0.000 1.098 435 E CB 0.678 30.378 29.700 0.000 0.000 1.148 435 E HN 0.667 nan 8.360 nan 0.000 0.447 436 E N 0.892 121.073 120.200 -0.033 0.000 2.051 436 E HA -0.073 4.277 4.350 0.001 0.000 0.189 436 E C 1.876 178.430 176.600 -0.076 0.000 0.979 436 E CA 1.390 57.759 56.400 -0.052 0.000 0.803 436 E CB -0.011 29.652 29.700 -0.063 0.000 0.761 436 E HN 0.280 nan 8.360 nan 0.000 0.451 437 A N 0.855 123.625 122.820 -0.084 0.000 1.933 437 A HA -0.041 4.280 4.320 0.001 0.000 0.218 437 A C 2.400 179.937 177.584 -0.078 0.000 1.175 437 A CA 1.981 53.951 52.037 -0.112 0.000 0.628 437 A CB -0.973 17.979 19.000 -0.081 0.000 0.814 437 A HN 0.374 nan 8.150 nan 0.000 0.444 438 A N -0.106 122.700 122.820 -0.022 0.000 1.858 438 A HA -0.169 4.152 4.320 0.001 0.000 0.216 438 A C 2.225 179.862 177.584 0.087 0.000 1.190 438 A CA 1.528 53.573 52.037 0.014 0.000 0.617 438 A CB -0.533 18.539 19.000 0.120 0.000 0.827 438 A HN 0.516 nan 8.150 nan 0.000 0.443 439 R N -0.887 119.667 120.500 0.089 0.000 2.127 439 R HA -0.131 4.210 4.340 0.001 0.000 0.238 439 R C 2.261 178.590 176.300 0.049 0.000 1.134 439 R CA 1.064 57.218 56.100 0.091 0.000 0.975 439 R CB -0.505 29.807 30.300 0.019 0.000 0.865 439 R HN 0.572 nan 8.270 nan 0.000 0.447 440 G N 0.646 109.422 108.800 -0.039 0.000 2.394 440 G HA2 -0.252 3.708 3.960 0.001 0.000 0.214 440 G HA3 -0.252 3.708 3.960 0.001 0.000 0.214 440 G C 1.369 176.195 174.900 -0.123 0.000 1.176 440 G CA 0.311 45.355 45.100 -0.095 0.000 0.786 440 G HN 0.167 nan 8.290 nan 0.000 0.533 441 M N -0.598 118.897 119.600 -0.175 0.000 2.080 441 M HA -0.079 4.402 4.480 0.001 0.000 0.260 441 M C 2.445 178.615 176.300 -0.217 0.000 1.068 441 M CA 1.519 56.666 55.300 -0.256 0.000 1.109 441 M CB -0.246 32.209 32.600 -0.242 0.000 1.342 441 M HN 0.375 nan 8.290 nan 0.000 0.405 442 Y N -1.217 119.063 120.300 -0.034 0.000 2.181 442 Y HA -0.301 4.249 4.550 0.001 0.000 0.288 442 Y C 2.497 178.441 175.900 0.074 0.000 1.146 442 Y CA 1.877 59.969 58.100 -0.013 0.000 1.164 442 Y CB -0.663 37.737 38.460 -0.100 0.000 0.982 442 Y HN 0.466 nan 8.280 nan 0.000 0.515 443 H N -1.236 117.883 119.070 0.083 0.000 2.387 443 H HA -0.214 4.342 4.556 0.001 0.000 0.299 443 H C 2.097 177.358 175.328 -0.112 0.000 1.090 443 H CA 2.214 58.258 56.048 -0.006 0.000 1.332 443 H CB -0.170 29.568 29.762 -0.040 0.000 1.386 443 H HN 0.401 nan 8.280 nan 0.000 0.516 444 H N -1.493 117.401 119.070 -0.294 0.000 2.436 444 H HA -0.079 4.477 4.556 0.001 0.000 0.294 444 H C 2.027 177.006 175.328 -0.582 0.000 1.048 444 H CA 1.424 57.118 56.048 -0.589 0.000 1.353 444 H CB -0.418 28.800 29.762 -0.906 0.000 1.414 444 H HN 0.549 nan 8.280 nan 0.000 0.536 445 W N 0.687 121.648 121.300 -0.565 0.000 2.333 445 W HA -0.283 4.378 4.660 0.001 0.000 0.316 445 W C 2.327 178.683 176.519 -0.272 0.000 1.215 445 W CA 2.045 59.238 57.345 -0.253 0.000 1.278 445 W CB -0.379 29.090 29.460 0.014 0.000 1.154 445 W HN 0.218 nan 8.180 nan 0.000 0.486 446 M N 1.191 120.686 119.600 -0.175 0.000 2.149 446 M HA -0.228 4.252 4.480 0.001 0.000 0.261 446 M C 1.931 177.907 176.300 -0.540 0.000 1.064 446 M CA 1.985 57.036 55.300 -0.415 0.000 1.102 446 M CB -0.792 31.731 32.600 -0.128 0.000 1.369 446 M HN 0.159 nan 8.290 nan 0.000 0.408 447 R N -0.324 119.832 120.500 -0.573 0.000 2.070 447 R HA -0.104 4.237 4.340 0.001 0.000 0.232 447 R C 2.282 178.267 176.300 -0.525 0.000 1.138 447 R CA 1.871 57.655 56.100 -0.526 0.000 0.936 447 R CB -0.488 29.486 30.300 -0.544 0.000 0.839 447 R HN 0.451 nan 8.270 nan 0.000 0.429 448 M N -0.060 119.149 119.600 -0.652 0.000 2.260 448 M HA -0.158 4.322 4.480 0.001 0.000 0.261 448 M C 1.855 177.852 176.300 -0.506 0.000 1.066 448 M CA 1.343 56.304 55.300 -0.565 0.000 1.082 448 M CB -0.054 32.247 32.600 -0.498 0.000 1.388 448 M HN 0.149 nan 8.290 nan 0.000 0.419 449 M N -1.162 118.070 119.600 -0.614 0.000 2.502 449 M HA 0.038 4.518 4.480 0.001 0.000 0.243 449 M C 1.665 177.708 176.300 -0.428 0.000 1.130 449 M CA 0.890 55.826 55.300 -0.607 0.000 1.055 449 M CB -0.241 31.744 32.600 -1.026 0.000 1.457 449 M HN 0.283 nan 8.290 nan 0.000 0.488 450 S N -1.711 113.767 115.700 -0.370 0.000 2.604 450 S HA 0.235 4.705 4.470 0.001 0.000 0.235 450 S C 0.240 174.721 174.600 -0.199 0.000 1.043 450 S CA -0.518 57.534 58.200 -0.246 0.000 0.997 450 S CB 0.581 63.650 63.200 -0.219 0.000 0.956 450 S HN 0.381 nan 8.310 nan 0.000 0.535 451 E N 2.431 122.487 120.200 -0.239 0.000 2.141 451 E HA 0.327 4.678 4.350 0.001 0.000 0.259 451 E C -2.381 174.081 176.600 -0.230 0.000 0.883 451 E CA -2.191 54.090 56.400 -0.198 0.000 0.744 451 E CB 1.816 31.404 29.700 -0.187 0.000 1.150 451 E HN 0.142 nan 8.360 nan 0.000 0.420 452 P HA -0.042 nan 4.420 nan 0.000 0.231 452 P C 0.229 177.425 177.300 -0.173 0.000 1.168 452 P CA 0.424 63.422 63.100 -0.170 0.000 0.779 452 P CB 0.519 32.157 31.700 -0.104 0.000 0.844 453 S N -1.240 114.379 115.700 -0.135 0.000 2.449 453 S HA 0.256 4.726 4.470 0.001 0.000 0.310 453 S C 0.152 174.735 174.600 -0.029 0.000 1.096 453 S CA -0.716 57.451 58.200 -0.055 0.000 1.095 453 S CB 0.170 63.371 63.200 0.001 0.000 1.007 453 S HN 0.034 nan 8.310 nan 0.000 0.474 454 W N 3.294 124.616 121.300 0.038 0.000 2.538 454 W HA -0.058 4.602 4.660 0.001 0.000 0.254 454 W C 2.187 178.731 176.519 0.042 0.000 1.249 454 W CA 0.601 57.982 57.345 0.061 0.000 1.253 454 W CB 0.067 29.567 29.460 0.067 0.000 1.130 454 W HN 0.886 nan 8.180 nan 0.000 0.618 455 A N -0.375 122.586 122.820 0.235 0.000 1.968 455 A HA -0.165 4.155 4.320 0.001 0.000 0.217 455 A C 1.955 179.607 177.584 0.112 0.000 1.169 455 A CA 2.018 54.142 52.037 0.146 0.000 0.638 455 A CB -1.068 17.989 19.000 0.095 0.000 0.812 455 A HN 0.288 nan 8.150 nan 0.000 0.446 456 T N -2.977 111.633 114.554 0.095 0.000 3.044 456 T HA 0.205 4.556 4.350 0.001 0.000 0.255 456 T C 1.749 176.517 174.700 0.113 0.000 1.073 456 T CA 0.796 62.939 62.100 0.072 0.000 1.125 456 T CB -0.144 68.738 68.868 0.024 0.000 0.908 456 T HN 0.215 nan 8.240 nan 0.000 0.480 457 L N 0.828 122.147 121.223 0.160 0.000 2.249 457 L HA 0.258 4.599 4.340 0.001 0.000 0.207 457 L C 1.285 178.473 176.870 0.529 0.000 1.090 457 L CA 0.076 55.064 54.840 0.247 0.000 0.802 457 L CB -0.079 41.969 42.059 -0.019 0.000 0.947 457 L HN 0.354 nan 8.230 nan 0.000 0.453 458 K N 1.432 122.103 120.400 0.451 0.000 2.397 458 K HA 0.134 4.454 4.320 0.001 0.000 0.265 458 K C -2.315 174.112 176.600 -0.288 0.000 0.982 458 K CA -1.209 55.138 56.287 0.100 0.000 0.931 458 K CB -0.441 32.078 32.500 0.031 0.000 0.943 458 K HN -0.086 nan 8.250 nan 0.000 0.501 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.679 63.100 -0.701 0.000 0.800 459 P CB 0.000 31.169 31.700 -0.884 0.000 0.726