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 2xr8_1_W 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 PTCSFLPTFN 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 0.000 175.559 175.510 0.081 0.000 1.280 18 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 18 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 19 W N 2.667 123.967 121.300 -0.001 0.000 4.140 19 W HA -0.192 4.468 4.660 0.000 0.000 0.438 19 W C 0.356 176.860 176.519 -0.026 0.000 1.796 19 W CA 0.507 57.846 57.345 -0.011 0.000 0.662 19 W CB -1.852 27.601 29.460 -0.011 0.000 2.887 19 W HN 0.121 nan 8.180 nan 0.000 0.780 20 T N -0.344 114.312 114.554 0.168 0.000 2.898 20 T HA 0.292 4.643 4.350 0.000 0.000 0.301 20 T C -1.057 173.707 174.700 0.107 0.000 1.049 20 T CA -1.022 61.137 62.100 0.098 0.000 1.095 20 T CB 1.448 70.344 68.868 0.046 0.000 0.976 20 T HN -0.026 nan 8.240 nan 0.000 0.539 21 P HA -0.092 nan 4.420 nan 0.000 0.217 21 P C 1.394 178.703 177.300 0.014 0.000 1.148 21 P CA 0.980 64.081 63.100 0.001 0.000 0.828 21 P CB 0.107 31.790 31.700 -0.028 0.000 0.783 22 E N -0.426 119.793 120.200 0.031 0.000 2.106 22 E HA -0.164 4.186 4.350 0.000 0.000 0.192 22 E C 1.950 178.591 176.600 0.068 0.000 0.984 22 E CA 1.103 57.523 56.400 0.034 0.000 0.806 22 E CB -0.459 29.256 29.700 0.026 0.000 0.750 22 E HN 0.085 nan 8.360 nan 0.000 0.458 23 A N 0.733 123.625 122.820 0.120 0.000 1.898 23 A HA -0.129 4.191 4.320 0.000 0.000 0.216 23 A C 2.101 179.850 177.584 0.274 0.000 1.181 23 A CA 1.111 53.275 52.037 0.212 0.000 0.620 23 A CB -0.507 18.649 19.000 0.261 0.000 0.819 23 A HN 0.300 nan 8.150 nan 0.000 0.442 24 I N -0.933 119.755 120.570 0.198 0.000 2.315 24 I HA -0.231 3.939 4.170 0.000 0.000 0.248 24 I C 2.684 178.795 176.117 -0.011 0.000 1.117 24 I CA 1.098 62.408 61.300 0.016 0.000 1.404 24 I CB -0.311 37.611 38.000 -0.130 0.000 1.071 24 I HN 0.250 nan 8.210 nan 0.000 0.419 25 R N 0.639 121.137 120.500 -0.005 0.000 2.120 25 R HA -0.092 4.248 4.340 0.000 0.000 0.234 25 R C 2.215 178.528 176.300 0.022 0.000 1.123 25 R CA 1.350 57.441 56.100 -0.015 0.000 0.975 25 R CB -0.543 29.747 30.300 -0.017 0.000 0.866 25 R HN 0.438 nan 8.270 nan 0.000 0.446 26 G N 0.171 109.002 108.800 0.052 0.000 2.848 26 G HA2 -0.080 3.881 3.960 0.000 0.000 0.208 26 G HA3 -0.080 3.881 3.960 0.000 0.000 0.208 26 G C 1.270 176.206 174.900 0.059 0.000 1.152 26 G CA -0.071 45.062 45.100 0.056 0.000 0.789 26 G HN 0.139 nan 8.290 nan 0.000 0.531 27 L N -0.208 121.055 121.223 0.067 0.000 2.179 27 L HA 0.146 4.487 4.340 0.000 0.000 0.208 27 L C 0.296 177.160 176.870 -0.010 0.000 1.096 27 L CA 0.368 55.236 54.840 0.047 0.000 0.779 27 L CB 0.142 42.246 42.059 0.076 0.000 0.922 27 L HN -0.041 nan 8.230 nan 0.000 0.443 28 V N -0.551 119.376 119.914 0.020 0.000 2.531 28 V HA 0.313 4.433 4.120 0.000 0.000 0.301 28 V C -1.203 174.913 176.094 0.036 0.000 1.034 28 V CA -0.720 61.582 62.300 0.003 0.000 0.865 28 V CB 2.135 33.995 31.823 0.061 0.000 0.995 28 V HN -0.063 nan 8.190 nan 0.000 0.424 29 D N 3.064 123.474 120.400 0.018 0.000 2.446 29 D HA 0.274 4.915 4.640 0.000 0.000 0.251 29 D C 0.884 177.201 176.300 0.030 0.000 1.137 29 D CA -0.398 53.622 54.000 0.034 0.000 0.890 29 D CB 1.896 42.704 40.800 0.015 0.000 1.071 29 D HN 0.703 nan 8.370 nan 0.000 0.528 30 Q N 2.059 121.893 119.800 0.056 0.000 2.378 30 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 30 Q C 0.698 176.690 176.000 -0.014 0.000 0.954 30 Q CA 0.731 56.545 55.803 0.017 0.000 0.901 30 Q CB 0.292 29.025 28.738 -0.008 0.000 0.981 30 Q HN 0.281 nan 8.270 nan 0.000 0.483 31 E N 2.006 122.201 120.200 -0.008 0.000 2.051 31 E HA -0.127 4.223 4.350 0.000 0.000 0.192 31 E C 1.602 178.197 176.600 -0.009 0.000 0.991 31 E CA 1.299 57.691 56.400 -0.013 0.000 0.799 31 E CB 0.034 29.732 29.700 -0.004 0.000 0.748 31 E HN 0.514 nan 8.360 nan 0.000 0.449 32 K N -0.775 119.623 120.400 -0.004 0.000 2.356 32 K HA 0.133 4.453 4.320 0.000 0.000 0.195 32 K C 0.707 177.302 176.600 -0.008 0.000 1.037 32 K CA 0.530 56.814 56.287 -0.005 0.000 1.014 32 K CB 0.709 33.207 32.500 -0.004 0.000 0.815 32 K HN 0.193 nan 8.250 nan 0.000 0.507 33 G N 2.224 111.018 108.800 -0.009 0.000 2.341 33 G HA2 -0.222 3.738 3.960 0.000 0.000 0.278 33 G HA3 -0.222 3.738 3.960 0.000 0.000 0.278 33 G C -0.493 174.393 174.900 -0.023 0.000 1.111 33 G CA -0.251 44.843 45.100 -0.012 0.000 0.982 33 G HN 0.103 nan 8.290 nan 0.000 0.502 34 L N -0.321 120.883 121.223 -0.032 0.000 2.386 34 L HA 0.760 5.100 4.340 0.000 0.000 0.271 34 L C 0.265 177.079 176.870 -0.094 0.000 0.993 34 L CA -1.063 53.748 54.840 -0.050 0.000 0.819 34 L CB 2.077 44.117 42.059 -0.032 0.000 1.294 34 L HN 0.124 nan 8.230 nan 0.000 0.414 35 L N 2.002 123.146 121.223 -0.132 0.000 2.376 35 L HA 0.399 4.740 4.340 0.000 0.000 0.275 35 L C -0.782 175.984 176.870 -0.173 0.000 0.987 35 L CA -0.599 54.100 54.840 -0.235 0.000 0.828 35 L CB 2.137 43.964 42.059 -0.387 0.000 1.249 35 L HN 0.485 nan 8.230 nan 0.000 0.409 36 D N 4.566 124.862 120.400 -0.174 0.000 2.383 36 D HA 0.155 4.795 4.640 0.000 0.000 0.252 36 D C -1.589 174.623 176.300 -0.146 0.000 1.166 36 D CA -1.295 52.638 54.000 -0.111 0.000 0.879 36 D CB 1.529 42.295 40.800 -0.056 0.000 1.164 36 D HN 0.220 nan 8.370 nan 0.000 0.462 37 P HA -0.079 nan 4.420 nan 0.000 0.222 37 P C 0.844 178.168 177.300 0.039 0.000 1.147 37 P CA 0.795 63.940 63.100 0.074 0.000 0.790 37 P CB 0.209 31.958 31.700 0.083 0.000 0.780 38 R N 0.079 120.578 120.500 -0.001 0.000 2.303 38 R HA -0.072 4.268 4.340 0.000 0.000 0.225 38 R C 2.165 178.438 176.300 -0.046 0.000 1.114 38 R CA 1.027 57.156 56.100 0.048 0.000 1.007 38 R CB -0.979 29.410 30.300 0.148 0.000 0.861 38 R HN 0.379 nan 8.270 nan 0.000 0.471 39 I N -3.223 117.170 120.570 -0.295 0.000 2.830 39 I HA -0.160 4.010 4.170 0.000 0.000 0.263 39 I C 0.930 176.690 176.117 -0.596 0.000 1.230 39 I CA 1.285 62.265 61.300 -0.535 0.000 1.480 39 I CB -0.202 37.194 38.000 -1.007 0.000 1.095 39 I HN -0.004 nan 8.210 nan 0.000 0.455 40 Y N 0.976 121.113 120.300 -0.272 0.000 2.478 40 Y HA 0.472 5.022 4.550 0.000 0.000 0.261 40 Y C 2.338 178.198 175.900 -0.068 0.000 1.127 40 Y CA 0.309 58.246 58.100 -0.272 0.000 1.288 40 Y CB 0.276 38.555 38.460 -0.301 0.000 1.084 40 Y HN 0.227 nan 8.280 nan 0.000 0.530 41 A N -1.395 121.496 122.820 0.119 0.000 2.242 41 A HA 0.046 4.366 4.320 0.000 0.000 0.205 41 A C 0.310 177.974 177.584 0.133 0.000 1.353 41 A CA -0.236 51.878 52.037 0.128 0.000 1.005 41 A CB 0.174 19.255 19.000 0.134 0.000 1.127 41 A HN 0.155 nan 8.150 nan 0.000 0.498 42 D N 0.389 120.880 120.400 0.152 0.000 2.417 42 D HA 0.070 4.711 4.640 0.000 0.000 0.250 42 D C 0.831 177.268 176.300 0.229 0.000 1.166 42 D CA 0.198 54.327 54.000 0.216 0.000 0.881 42 D CB 1.298 42.275 40.800 0.295 0.000 1.164 42 D HN 0.256 nan 8.370 nan 0.000 0.467 43 Q N 2.482 122.416 119.800 0.223 0.000 2.083 43 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 43 Q C 1.992 178.154 176.000 0.270 0.000 0.969 43 Q CA 2.021 57.959 55.803 0.225 0.000 0.838 43 Q CB -0.254 28.583 28.738 0.167 0.000 0.900 43 Q HN 0.522 nan 8.270 nan 0.000 0.436 44 S N -0.744 115.123 115.700 0.279 0.000 2.453 44 S HA -0.030 4.440 4.470 0.000 0.000 0.231 44 S C 1.925 176.647 174.600 0.204 0.000 1.005 44 S CA 0.594 58.959 58.200 0.277 0.000 0.949 44 S CB -0.347 63.063 63.200 0.349 0.000 0.774 44 S HN 0.410 nan 8.310 nan 0.000 0.510 45 L N -0.324 120.991 121.223 0.153 0.000 2.072 45 L HA -0.008 4.332 4.340 0.000 0.000 0.205 45 L C 2.605 179.547 176.870 0.119 0.000 1.079 45 L CA 1.716 56.516 54.840 -0.067 0.000 0.752 45 L CB -0.560 41.413 42.059 -0.142 0.000 0.906 45 L HN 0.378 nan 8.230 nan 0.000 0.436 46 Y N 1.169 121.552 120.300 0.138 0.000 2.145 46 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 46 Y C 2.418 178.419 175.900 0.168 0.000 1.145 46 Y CA 1.787 60.014 58.100 0.211 0.000 1.148 46 Y CB -0.181 38.395 38.460 0.192 0.000 0.981 46 Y HN 0.173 nan 8.280 nan 0.000 0.507 47 E N -0.085 120.148 120.200 0.056 0.000 2.204 47 E HA -0.210 4.140 4.350 0.000 0.000 0.195 47 E C 2.041 178.590 176.600 -0.086 0.000 0.990 47 E CA 1.155 57.524 56.400 -0.050 0.000 0.821 47 E CB -0.214 29.540 29.700 0.090 0.000 0.750 47 E HN 0.502 nan 8.360 nan 0.000 0.477 48 L N 0.705 121.895 121.223 -0.055 0.000 2.209 48 L HA -0.093 4.247 4.340 0.000 0.000 0.207 48 L C 1.995 178.806 176.870 -0.099 0.000 1.094 48 L CA 0.928 55.718 54.840 -0.083 0.000 0.790 48 L CB 0.128 42.118 42.059 -0.116 0.000 0.932 48 L HN 0.022 nan 8.230 nan 0.000 0.447 49 E N -0.243 119.928 120.200 -0.049 0.000 2.085 49 E HA -0.250 4.100 4.350 0.000 0.000 0.194 49 E C 2.203 178.875 176.600 0.120 0.000 0.994 49 E CA 1.352 57.800 56.400 0.079 0.000 0.801 49 E CB -0.186 29.753 29.700 0.398 0.000 0.743 49 E HN 0.482 nan 8.360 nan 0.000 0.453 50 L N 0.726 121.925 121.223 -0.040 0.000 2.127 50 L HA -0.211 4.129 4.340 0.000 0.000 0.211 50 L C 2.617 179.501 176.870 0.023 0.000 1.089 50 L CA 1.210 56.035 54.840 -0.025 0.000 0.757 50 L CB -0.339 41.587 42.059 -0.221 0.000 0.899 50 L HN 0.214 nan 8.230 nan 0.000 0.434 51 E N -0.075 120.107 120.200 -0.029 0.000 2.045 51 E HA -0.106 4.244 4.350 0.000 0.000 0.190 51 E C 2.371 178.950 176.600 -0.035 0.000 0.968 51 E CA 0.172 56.552 56.400 -0.034 0.000 0.813 51 E CB 0.214 29.880 29.700 -0.056 0.000 0.780 51 E HN 0.244 nan 8.360 nan 0.000 0.455 52 R N 0.266 120.715 120.500 -0.085 0.000 2.115 52 R HA -0.013 4.327 4.340 0.000 0.000 0.226 52 R C 2.129 178.350 176.300 -0.132 0.000 1.100 52 R CA 0.720 56.732 56.100 -0.147 0.000 0.980 52 R CB 0.084 30.243 30.300 -0.234 0.000 0.875 52 R HN 0.195 nan 8.270 nan 0.000 0.445 53 V N -0.806 119.047 119.914 -0.101 0.000 2.868 53 V HA -0.004 4.116 4.120 0.000 0.000 0.227 53 V C 1.819 177.826 176.094 -0.145 0.000 1.136 53 V CA 0.737 62.954 62.300 -0.139 0.000 1.206 53 V CB -0.613 31.055 31.823 -0.260 0.000 0.997 53 V HN -0.009 nan 8.190 nan 0.000 0.505 54 F N 1.942 121.855 119.950 -0.061 0.000 2.216 54 F HA -0.006 4.521 4.527 0.000 0.000 0.300 54 F C 2.345 178.187 175.800 0.071 0.000 1.085 54 F CA 1.505 59.470 58.000 -0.059 0.000 1.326 54 F CB -0.833 38.082 39.000 -0.142 0.000 1.027 54 F HN 0.280 nan 8.300 nan 0.000 0.497 55 G N 0.077 109.019 108.800 0.236 0.000 2.679 55 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 55 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 55 G C 1.329 176.385 174.900 0.261 0.000 1.137 55 G CA 0.507 45.755 45.100 0.248 0.000 0.787 55 G HN 0.484 nan 8.290 nan 0.000 0.534 56 R N -1.296 119.325 120.500 0.202 0.000 2.527 56 R HA 0.331 4.672 4.340 0.000 0.000 0.402 56 R C -0.298 176.132 176.300 0.216 0.000 0.933 56 R CA -0.266 55.979 56.100 0.242 0.000 1.171 56 R CB 0.098 30.650 30.300 0.420 0.000 1.612 56 R HN 0.049 nan 8.270 nan 0.000 0.546 57 S N 0.813 116.578 115.700 0.109 0.000 2.654 57 S HA 0.334 4.804 4.470 0.000 0.000 0.283 57 S C -1.035 173.450 174.600 -0.191 0.000 1.180 57 S CA -0.609 57.640 58.200 0.082 0.000 1.021 57 S CB 0.639 63.939 63.200 0.168 0.000 1.018 57 S HN 0.241 nan 8.310 nan 0.000 0.532 58 W N 2.498 123.580 121.300 -0.362 0.000 2.419 58 W HA 0.463 5.123 4.660 0.000 0.000 0.312 58 W C -0.604 175.995 176.519 0.132 0.000 1.323 58 W CA -0.282 56.931 57.345 -0.220 0.000 1.293 58 W CB 0.016 29.180 29.460 -0.493 0.000 1.324 58 W HN 0.294 nan 8.180 nan 0.000 0.512 59 L N 4.859 126.285 121.223 0.339 0.000 2.346 59 L HA 0.462 4.802 4.340 0.000 0.000 0.276 59 L C -0.233 176.706 176.870 0.116 0.000 1.006 59 L CA -1.373 53.606 54.840 0.232 0.000 0.817 59 L CB 1.145 43.253 42.059 0.081 0.000 1.272 59 L HN 0.212 nan 8.230 nan 0.000 0.421 60 L N 2.926 124.087 121.223 -0.103 0.000 2.380 60 L HA 0.244 4.584 4.340 0.000 0.000 0.273 60 L C 0.260 176.994 176.870 -0.226 0.000 1.138 60 L CA 0.582 55.121 54.840 -0.501 0.000 0.832 60 L CB 0.656 42.427 42.059 -0.480 0.000 1.124 60 L HN 0.602 nan 8.230 nan 0.000 0.454 61 L N 4.156 125.252 121.223 -0.212 0.000 2.609 61 L HA 0.545 4.885 4.340 0.000 0.000 0.230 61 L C 0.993 177.831 176.870 -0.053 0.000 1.064 61 L CA 0.399 55.181 54.840 -0.096 0.000 0.873 61 L CB 0.076 42.075 42.059 -0.100 0.000 1.139 61 L HN 0.892 nan 8.230 nan 0.000 0.490 62 G N -1.471 107.311 108.800 -0.030 0.000 2.534 62 G HA2 0.040 4.000 3.960 0.000 0.000 0.142 62 G HA3 0.040 4.000 3.960 0.000 0.000 0.142 62 G C -1.708 173.299 174.900 0.178 0.000 1.178 62 G CA -0.585 44.541 45.100 0.042 0.000 1.037 62 G HN 0.002 nan 8.290 nan 0.000 0.474 63 H N 0.578 119.727 119.070 0.132 0.000 2.797 63 H HA 0.489 5.045 4.556 0.000 0.000 0.372 63 H C 0.872 176.168 175.328 -0.053 0.000 1.168 63 H CA -0.179 55.849 56.048 -0.033 0.000 1.163 63 H CB 2.382 31.994 29.762 -0.250 0.000 1.778 63 H HN 0.599 nan 8.280 nan 0.000 0.551 64 E N 0.939 121.061 120.200 -0.129 0.000 2.160 64 E HA -0.140 4.210 4.350 0.000 0.000 0.195 64 E C 1.562 178.227 176.600 0.108 0.000 0.991 64 E CA 1.611 58.012 56.400 0.001 0.000 0.810 64 E CB 0.261 29.919 29.700 -0.069 0.000 0.742 64 E HN 0.568 nan 8.360 nan 0.000 0.466 65 S N -0.550 115.303 115.700 0.255 0.000 2.561 65 S HA -0.076 4.394 4.470 0.000 0.000 0.225 65 S C 1.381 175.934 174.600 -0.079 0.000 0.977 65 S CA 0.473 58.687 58.200 0.024 0.000 0.926 65 S CB -0.379 62.765 63.200 -0.093 0.000 0.769 65 S HN 0.372 nan 8.310 nan 0.000 0.533 66 H N 1.126 120.198 119.070 0.003 0.000 2.457 66 H HA 0.131 4.687 4.556 0.000 0.000 0.294 66 H C 0.797 176.090 175.328 -0.059 0.000 1.064 66 H CA 1.103 57.108 56.048 -0.073 0.000 1.330 66 H CB 0.258 29.943 29.762 -0.128 0.000 1.395 66 H HN 0.483 nan 8.280 nan 0.000 0.541 67 V N -1.732 118.232 119.914 0.084 0.000 2.468 67 V HA 0.227 4.347 4.120 0.000 0.000 0.256 67 V C -2.339 173.777 176.094 0.038 0.000 0.998 67 V CA -1.362 60.966 62.300 0.047 0.000 1.114 67 V CB 1.378 33.237 31.823 0.061 0.000 1.378 67 V HN 0.042 nan 8.190 nan 0.000 0.573 68 P HA 0.037 nan 4.420 nan 0.000 0.215 68 P C 0.401 177.714 177.300 0.021 0.000 1.157 68 P CA 1.193 64.304 63.100 0.019 0.000 0.856 68 P CB 0.495 32.199 31.700 0.006 0.000 0.786 69 E N 0.191 120.402 120.200 0.018 0.000 2.314 69 E HA 0.173 4.524 4.350 0.000 0.000 0.262 69 E C 0.083 176.707 176.600 0.040 0.000 1.093 69 E CA -0.209 56.205 56.400 0.022 0.000 0.908 69 E CB -0.106 29.602 29.700 0.013 0.000 1.091 69 E HN -0.032 nan 8.360 nan 0.000 0.425 70 T N 0.860 115.439 114.554 0.042 0.000 2.908 70 T HA 0.262 4.612 4.350 0.000 0.000 0.301 70 T C 1.156 175.899 174.700 0.072 0.000 1.019 70 T CA 1.017 63.153 62.100 0.059 0.000 1.152 70 T CB 0.169 69.066 68.868 0.048 0.000 0.966 70 T HN 0.729 nan 8.240 nan 0.000 0.540 71 G N 3.176 112.043 108.800 0.112 0.000 2.176 71 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 71 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 71 G C -0.155 174.867 174.900 0.204 0.000 0.979 71 G CA -0.285 44.902 45.100 0.145 0.000 0.641 71 G HN 0.701 nan 8.290 nan 0.000 0.530 72 D N 0.994 121.473 120.400 0.133 0.000 2.371 72 D HA 0.521 5.162 4.640 0.000 0.000 0.256 72 D C 0.630 177.021 176.300 0.153 0.000 1.193 72 D CA 0.209 54.245 54.000 0.060 0.000 0.881 72 D CB 0.157 40.958 40.800 0.002 0.000 1.143 72 D HN 0.445 nan 8.370 nan 0.000 0.473 73 F N 1.114 121.138 119.950 0.124 0.000 2.556 73 F HA 0.735 5.263 4.527 0.000 0.000 0.327 73 F C -1.226 174.606 175.800 0.053 0.000 1.059 73 F CA -1.533 56.543 58.000 0.127 0.000 0.953 73 F CB 1.046 40.222 39.000 0.293 0.000 1.227 73 F HN 0.089 nan 8.300 nan 0.000 0.478 74 L N 2.606 123.954 121.223 0.207 0.000 2.482 74 L HA 0.795 5.136 4.340 0.000 0.000 0.269 74 L C -1.019 175.916 176.870 0.109 0.000 0.967 74 L CA -0.681 54.213 54.840 0.091 0.000 0.851 74 L CB 1.527 43.569 42.059 -0.028 0.000 1.242 74 L HN 1.021 nan 8.230 nan 0.000 0.404 75 A N 3.539 126.454 122.820 0.159 0.000 2.302 75 A HA 0.684 5.005 4.320 0.000 0.000 0.295 75 A C 0.069 177.720 177.584 0.112 0.000 1.235 75 A CA 0.301 52.377 52.037 0.064 0.000 0.876 75 A CB 0.473 19.528 19.000 0.091 0.000 1.133 75 A HN 0.791 nan 8.150 nan 0.000 0.533 76 T N 1.209 115.715 114.554 -0.080 0.000 2.590 76 T HA 0.701 5.051 4.350 0.000 0.000 0.282 76 T C -1.572 172.806 174.700 -0.536 0.000 0.989 76 T CA -0.332 61.672 62.100 -0.160 0.000 1.091 76 T CB 0.596 69.431 68.868 -0.055 0.000 1.460 76 T HN 0.458 nan 8.240 nan 0.000 0.499 77 Y N 0.207 120.161 120.300 -0.578 0.000 2.512 77 Y HA 0.663 5.213 4.550 0.000 0.000 0.348 77 Y C -0.059 175.721 175.900 -0.199 0.000 0.990 77 Y CA -0.884 56.928 58.100 -0.480 0.000 1.033 77 Y CB 2.241 40.173 38.460 -0.881 0.000 1.259 77 Y HN 0.413 nan 8.280 nan 0.000 0.461 78 M N 3.126 122.768 119.600 0.071 0.000 2.065 78 M HA 0.403 4.883 4.480 0.000 0.000 0.308 78 M C 0.545 176.935 176.300 0.149 0.000 0.939 78 M CA -0.003 55.368 55.300 0.119 0.000 0.890 78 M CB 0.777 33.437 32.600 0.100 0.000 1.383 78 M HN 1.023 nan 8.290 nan 0.000 0.381 79 G N 2.185 111.000 108.800 0.026 0.000 2.609 79 G HA2 -0.258 3.703 3.960 0.000 0.000 0.288 79 G HA3 -0.258 3.703 3.960 0.000 0.000 0.288 79 G C 0.332 175.150 174.900 -0.138 0.000 1.211 79 G CA 0.271 45.205 45.100 -0.276 0.000 0.963 79 G HN 0.665 nan 8.290 nan 0.000 0.541 80 E N 1.254 121.417 120.200 -0.060 0.000 2.603 80 E HA 0.183 4.534 4.350 0.000 0.000 0.211 80 E C -0.711 175.993 176.600 0.174 0.000 0.995 80 E CA -0.216 56.208 56.400 0.040 0.000 0.990 80 E CB 0.536 30.241 29.700 0.009 0.000 1.036 80 E HN 0.419 nan 8.360 nan 0.000 0.475 81 D N 3.526 124.020 120.400 0.157 0.000 2.316 81 D HA 0.119 4.759 4.640 0.000 0.000 0.245 81 D C -2.289 174.036 176.300 0.042 0.000 1.171 81 D CA -1.539 52.533 54.000 0.122 0.000 0.856 81 D CB 1.375 42.271 40.800 0.160 0.000 1.090 81 D HN 0.012 nan 8.370 nan 0.000 0.476 82 P HA 0.036 nan 4.420 nan 0.000 0.276 82 P C -0.299 176.809 177.300 -0.320 0.000 1.230 82 P CA -0.348 62.385 63.100 -0.612 0.000 0.776 82 P CB 1.183 32.560 31.700 -0.539 0.000 0.888 83 V N 1.138 120.822 119.914 -0.383 0.000 3.040 83 V HA 0.646 4.766 4.120 0.000 0.000 0.312 83 V C -0.568 175.295 176.094 -0.385 0.000 1.115 83 V CA -1.122 61.005 62.300 -0.289 0.000 0.998 83 V CB 2.146 33.833 31.823 -0.228 0.000 1.042 83 V HN 0.209 nan 8.190 nan 0.000 0.433 84 V N 3.652 123.225 119.914 -0.568 0.000 2.417 84 V HA 0.508 4.628 4.120 0.000 0.000 0.291 84 V C -0.048 175.676 176.094 -0.615 0.000 1.024 84 V CA -0.321 61.576 62.300 -0.672 0.000 0.861 84 V CB 1.451 32.599 31.823 -1.126 0.000 0.985 84 V HN 1.006 nan 8.190 nan 0.000 0.436 85 M N 6.448 125.874 119.600 -0.290 0.000 2.066 85 M HA 0.673 5.153 4.480 0.000 0.000 0.340 85 M C -1.387 174.903 176.300 -0.016 0.000 1.053 85 M CA -0.347 54.856 55.300 -0.161 0.000 0.983 85 M CB 1.246 33.791 32.600 -0.090 0.000 1.520 85 M HN 0.578 nan 8.290 nan 0.000 0.428 86 V N 5.318 125.244 119.914 0.019 0.000 2.709 86 V HA 0.645 4.765 4.120 0.000 0.000 0.308 86 V C -1.083 175.107 176.094 0.160 0.000 1.062 86 V CA -0.784 61.627 62.300 0.185 0.000 0.901 86 V CB 2.197 34.236 31.823 0.360 0.000 1.003 86 V HN 0.960 nan 8.190 nan 0.000 0.425 87 R N 4.725 125.318 120.500 0.155 0.000 2.390 87 R HA 0.484 4.824 4.340 0.000 0.000 0.291 87 R C -0.088 176.289 176.300 0.128 0.000 1.070 87 R CA 0.000 56.169 56.100 0.116 0.000 1.014 87 R CB 0.818 31.170 30.300 0.085 0.000 1.007 87 R HN 0.804 nan 8.270 nan 0.000 0.466 88 Q N 2.721 122.584 119.800 0.105 0.000 2.207 88 Q HA 0.198 4.538 4.340 0.000 0.000 0.237 88 Q C 0.524 176.567 176.000 0.072 0.000 0.998 88 Q CA -0.670 55.193 55.803 0.101 0.000 0.951 88 Q CB 0.763 29.558 28.738 0.096 0.000 1.213 88 Q HN 0.461 nan 8.270 nan 0.000 0.499 89 K N 0.865 121.304 120.400 0.064 0.000 2.032 89 K HA -0.183 4.137 4.320 0.000 0.000 0.209 89 K C 0.857 177.480 176.600 0.037 0.000 1.048 89 K CA 1.942 58.257 56.287 0.046 0.000 0.927 89 K CB -0.165 32.358 32.500 0.039 0.000 0.712 89 K HN 0.608 nan 8.250 nan 0.000 0.441 90 D N 0.019 120.442 120.400 0.038 0.000 2.400 90 D HA -0.007 4.633 4.640 0.000 0.000 0.243 90 D C -0.218 176.100 176.300 0.029 0.000 1.184 90 D CA 0.075 54.093 54.000 0.029 0.000 0.853 90 D CB 0.147 40.963 40.800 0.027 0.000 0.944 90 D HN -0.006 nan 8.370 nan 0.000 0.501 91 K N -0.888 119.533 120.400 0.034 0.000 3.495 91 K HA -0.190 4.130 4.320 0.000 0.000 0.315 91 K C 0.174 176.794 176.600 0.033 0.000 1.301 91 K CA 1.098 57.404 56.287 0.031 0.000 0.985 91 K CB -2.313 30.200 32.500 0.020 0.000 1.244 91 K HN 0.599 nan 8.250 nan 0.000 0.433 92 S N 0.228 115.953 115.700 0.040 0.000 2.632 92 S HA 0.636 5.106 4.470 0.000 0.000 0.267 92 S C 0.465 175.099 174.600 0.057 0.000 1.276 92 S CA -0.864 57.362 58.200 0.043 0.000 0.998 92 S CB 1.588 64.815 63.200 0.045 0.000 0.953 92 S HN 0.219 nan 8.310 nan 0.000 0.547 93 I N 1.372 121.975 120.570 0.056 0.000 2.378 93 I HA 0.408 4.578 4.170 0.000 0.000 0.291 93 I C 0.011 176.167 176.117 0.066 0.000 0.992 93 I CA -0.686 60.650 61.300 0.061 0.000 1.154 93 I CB 1.561 39.586 38.000 0.042 0.000 1.315 93 I HN 0.472 nan 8.210 nan 0.000 0.448 94 K N 5.432 125.885 120.400 0.089 0.000 2.156 94 K HA 0.687 5.007 4.320 0.000 0.000 0.254 94 K C -1.053 175.562 176.600 0.025 0.000 0.950 94 K CA -0.768 55.585 56.287 0.110 0.000 0.849 94 K CB 2.877 35.508 32.500 0.218 0.000 1.100 94 K HN 0.261 nan 8.250 nan 0.000 0.434 95 V N 4.544 124.452 119.914 -0.009 0.000 2.447 95 V HA 0.403 4.524 4.120 0.000 0.000 0.292 95 V C -0.929 175.107 176.094 -0.097 0.000 1.021 95 V CA -0.893 61.296 62.300 -0.186 0.000 0.850 95 V CB 0.440 32.133 31.823 -0.216 0.000 1.005 95 V HN 0.658 nan 8.190 nan 0.000 0.426 96 F N 3.157 123.056 119.950 -0.084 0.000 2.579 96 F HA 0.841 5.368 4.527 0.000 0.000 0.324 96 F C -0.672 175.136 175.800 0.013 0.000 1.058 96 F CA -1.806 56.185 58.000 -0.015 0.000 0.944 96 F CB 1.211 40.186 39.000 -0.042 0.000 1.245 96 F HN 0.304 nan 8.300 nan 0.000 0.477 97 L N 2.781 124.230 121.223 0.377 0.000 2.513 97 L HA 0.155 4.495 4.340 0.000 0.000 0.272 97 L C 0.590 177.523 176.870 0.104 0.000 1.187 97 L CA 0.396 55.385 54.840 0.248 0.000 0.895 97 L CB -0.196 41.977 42.059 0.190 0.000 1.147 97 L HN 0.752 nan 8.230 nan 0.000 0.483 98 N N 4.997 123.672 118.700 -0.041 0.000 3.210 98 N HA 0.041 4.781 4.740 0.000 0.000 0.314 98 N C -0.948 174.529 175.510 -0.054 0.000 1.291 98 N CA 0.277 53.266 53.050 -0.102 0.000 1.202 98 N CB -0.306 38.058 38.487 -0.205 0.000 1.475 98 N HN 0.697 nan 8.380 nan 0.000 0.554 99 Q N 0.689 120.481 119.800 -0.014 0.000 2.268 99 Q HA 0.215 4.555 4.340 0.000 0.000 0.266 99 Q C -1.395 174.617 176.000 0.020 0.000 1.006 99 Q CA -0.691 55.115 55.803 0.005 0.000 0.824 99 Q CB 1.560 30.305 28.738 0.012 0.000 1.306 99 Q HN 0.346 nan 8.270 nan 0.000 0.424 100 C N 4.057 123.389 119.300 0.052 0.000 2.514 100 C HA 0.367 4.827 4.460 0.000 0.000 0.392 100 C C 1.458 176.537 174.990 0.149 0.000 1.294 100 C CA -0.324 58.772 59.018 0.130 0.000 1.957 100 C CB -0.032 27.801 27.740 0.155 0.000 2.541 100 C HN 0.912 nan 8.230 nan 0.000 0.569 101 R N 2.265 122.933 120.500 0.281 0.000 2.339 101 R HA -0.053 4.288 4.340 0.000 0.000 0.199 101 R C 1.584 178.001 176.300 0.194 0.000 1.018 101 R CA 0.873 57.182 56.100 0.349 0.000 1.036 101 R CB -0.728 29.963 30.300 0.652 0.000 0.899 101 R HN 0.917 nan 8.270 nan 0.000 0.473 102 H N -0.148 118.728 119.070 -0.323 0.000 2.276 102 H HA 0.014 4.570 4.556 0.000 0.000 0.307 102 H C 1.029 176.166 175.328 -0.318 0.000 1.061 102 H CA 1.055 56.703 56.048 -0.666 0.000 1.336 102 H CB 0.445 29.332 29.762 -1.458 0.000 1.396 102 H HN -0.126 nan 8.280 nan 0.000 0.503 103 R N -1.316 119.119 120.500 -0.108 0.000 2.504 103 R HA 0.187 4.527 4.340 0.000 0.000 0.396 103 R C 0.206 176.521 176.300 0.026 0.000 0.896 103 R CA 0.647 56.701 56.100 -0.077 0.000 1.152 103 R CB 1.032 31.177 30.300 -0.258 0.000 1.681 103 R HN 0.581 nan 8.270 nan 0.000 0.537 104 G N 0.683 109.506 108.800 0.039 0.000 2.175 104 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 104 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 104 G C 0.050 174.988 174.900 0.063 0.000 0.982 104 G CA 0.268 45.403 45.100 0.058 0.000 0.641 104 G HN 0.212 nan 8.290 nan 0.000 0.527 105 M N 1.432 121.085 119.600 0.089 0.000 2.245 105 M HA 0.462 4.942 4.480 0.000 0.000 0.344 105 M C 0.867 177.200 176.300 0.055 0.000 1.170 105 M CA -0.760 54.592 55.300 0.086 0.000 1.135 105 M CB 0.313 32.999 32.600 0.144 0.000 1.574 105 M HN 0.275 nan 8.290 nan 0.000 0.452 106 R N 4.351 124.867 120.500 0.028 0.000 2.446 106 R HA 0.086 4.426 4.340 0.000 0.000 0.314 106 R C 0.553 176.865 176.300 0.021 0.000 1.003 106 R CA 0.119 56.221 56.100 0.004 0.000 1.018 106 R CB -0.065 30.231 30.300 -0.006 0.000 0.945 106 R HN 0.931 nan 8.270 nan 0.000 0.419 107 I N 2.854 123.423 120.570 -0.003 0.000 2.286 107 I HA -0.147 4.024 4.170 0.000 0.000 0.245 107 I C 1.067 177.212 176.117 0.048 0.000 1.104 107 I CA 0.579 61.900 61.300 0.036 0.000 1.397 107 I CB 0.090 38.044 38.000 -0.076 0.000 1.072 107 I HN 0.516 nan 8.210 nan 0.000 0.417 108 C N 2.054 121.308 119.300 -0.078 0.000 2.264 108 C HA 0.371 4.831 4.460 0.000 0.000 0.324 108 C C 1.486 176.451 174.990 -0.042 0.000 1.267 108 C CA -0.558 58.404 59.018 -0.093 0.000 1.618 108 C CB -0.107 27.396 27.740 -0.394 0.000 2.278 108 C HN 0.372 nan 8.230 nan 0.000 0.499 109 R N 2.790 123.304 120.500 0.023 0.000 2.397 109 R HA 0.161 4.502 4.340 0.000 0.000 0.241 109 R C 0.704 177.057 176.300 0.089 0.000 0.914 109 R CA 0.077 56.206 56.100 0.049 0.000 1.071 109 R CB 0.412 30.742 30.300 0.051 0.000 1.116 109 R HN 0.815 nan 8.270 nan 0.000 0.524 110 S N -1.008 114.780 115.700 0.148 0.000 2.704 110 S HA 0.283 4.753 4.470 0.000 0.000 0.305 110 S C 0.089 174.851 174.600 0.269 0.000 1.107 110 S CA -0.923 57.405 58.200 0.214 0.000 0.993 110 S CB 1.998 65.368 63.200 0.284 0.000 1.110 110 S HN -0.186 nan 8.310 nan 0.000 0.534 111 D N 1.170 121.680 120.400 0.184 0.000 2.084 111 D HA 0.322 4.962 4.640 0.000 0.000 0.196 111 D C 0.777 177.159 176.300 0.137 0.000 0.985 111 D CA 1.970 56.044 54.000 0.125 0.000 0.826 111 D CB -0.243 40.570 40.800 0.021 0.000 0.978 111 D HN 0.851 nan 8.370 nan 0.000 0.456 112 A N -1.955 120.891 122.820 0.043 0.000 2.602 112 A HA 0.749 5.069 4.320 0.000 0.000 0.290 112 A C 0.023 177.245 177.584 -0.603 0.000 1.114 112 A CA -0.005 51.859 52.037 -0.288 0.000 0.683 112 A CB 1.439 20.308 19.000 -0.219 0.000 1.281 112 A HN 0.380 nan 8.150 nan 0.000 0.416 113 G N -0.100 108.044 108.800 -1.094 0.000 2.403 113 G HA2 0.328 4.288 3.960 0.000 0.000 0.223 113 G HA3 0.328 4.288 3.960 0.000 0.000 0.223 113 G C -1.654 172.820 174.900 -0.711 0.000 1.287 113 G CA 0.002 44.666 45.100 -0.726 0.000 0.982 113 G HN 1.179 nan 8.290 nan 0.000 0.471 114 N N 0.418 118.997 118.700 -0.201 0.000 2.249 114 N HA 0.674 5.415 4.740 0.000 0.000 0.296 114 N C -0.718 174.941 175.510 0.248 0.000 1.051 114 N CA 0.269 53.344 53.050 0.041 0.000 0.815 114 N CB 2.066 40.556 38.487 0.004 0.000 1.487 114 N HN 1.240 nan 8.380 nan 0.000 0.475 115 A N 2.621 125.573 122.820 0.221 0.000 2.401 115 A HA 0.482 4.802 4.320 0.000 0.000 0.310 115 A C 0.322 177.839 177.584 -0.112 0.000 1.075 115 A CA -0.543 51.459 52.037 -0.059 0.000 0.746 115 A CB 1.427 20.067 19.000 -0.599 0.000 1.277 115 A HN 0.676 nan 8.150 nan 0.000 0.425 116 K N 0.145 120.468 120.400 -0.128 0.000 2.352 116 K HA 0.450 4.770 4.320 0.000 0.000 0.194 116 K C 0.409 176.941 176.600 -0.113 0.000 1.038 116 K CA 1.197 57.436 56.287 -0.080 0.000 1.023 116 K CB 0.734 33.210 32.500 -0.041 0.000 0.840 116 K HN 0.953 nan 8.250 nan 0.000 0.519 117 A N 0.443 123.121 122.820 -0.237 0.000 2.586 117 A HA 0.656 4.976 4.320 0.000 0.000 0.291 117 A C -1.796 175.556 177.584 -0.387 0.000 1.062 117 A CA -0.782 51.142 52.037 -0.189 0.000 0.666 117 A CB 0.557 19.532 19.000 -0.040 0.000 1.281 117 A HN 0.038 nan 8.150 nan 0.000 0.421 118 F N 0.972 120.995 119.950 0.120 0.000 2.449 118 F HA 0.595 5.122 4.527 0.000 0.000 0.342 118 F C 0.426 176.363 175.800 0.229 0.000 1.127 118 F CA -0.157 57.918 58.000 0.125 0.000 0.975 118 F CB 2.766 41.838 39.000 0.120 0.000 1.146 118 F HN 0.434 nan 8.300 nan 0.000 0.444 119 T N 1.987 116.738 114.554 0.328 0.000 2.807 119 T HA 0.203 4.554 4.350 0.000 0.000 0.279 119 T C -0.741 174.139 174.700 0.300 0.000 0.993 119 T CA -0.570 61.704 62.100 0.291 0.000 0.970 119 T CB 1.443 70.412 68.868 0.168 0.000 0.950 119 T HN 0.726 nan 8.240 nan 0.000 0.441 120 C N 3.664 123.180 119.300 0.360 0.000 2.629 120 C HA 0.283 4.743 4.460 0.000 0.000 0.410 120 C C 2.168 177.283 174.990 0.209 0.000 1.339 120 C CA 0.074 59.272 59.018 0.300 0.000 1.810 120 C CB -0.900 27.062 27.740 0.369 0.000 2.549 120 C HN 1.078 nan 8.230 nan 0.000 0.589 121 S N 4.224 120.012 115.700 0.146 0.000 2.461 121 S HA -0.118 4.352 4.470 0.000 0.000 0.228 121 S C 1.514 176.163 174.600 0.082 0.000 1.005 121 S CA 0.801 59.057 58.200 0.092 0.000 0.942 121 S CB -0.482 62.744 63.200 0.042 0.000 0.776 121 S HN 0.944 nan 8.310 nan 0.000 0.514 122 Y N 1.578 121.821 120.300 -0.095 0.000 2.109 122 Y HA -0.074 4.476 4.550 0.000 0.000 0.281 122 Y C 1.923 177.562 175.900 -0.436 0.000 1.113 122 Y CA 1.513 59.420 58.100 -0.320 0.000 1.098 122 Y CB 0.154 38.376 38.460 -0.396 0.000 0.996 122 Y HN 0.404 nan 8.280 nan 0.000 0.485 123 H N -1.601 117.545 119.070 0.127 0.000 2.923 123 H HA 0.277 4.833 4.556 0.000 0.000 0.268 123 H C 0.921 176.402 175.328 0.256 0.000 1.148 123 H CA 0.416 56.518 56.048 0.090 0.000 1.146 123 H CB 1.085 30.781 29.762 -0.111 0.000 1.607 123 H HN 0.510 nan 8.280 nan 0.000 0.566 124 G N 0.377 109.373 108.800 0.325 0.000 2.143 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 124 G C -0.456 174.662 174.900 0.363 0.000 0.991 124 G CA -0.281 44.996 45.100 0.296 0.000 0.689 124 G HN 0.226 nan 8.290 nan 0.000 0.522 125 W N 0.841 122.217 121.300 0.126 0.000 2.397 125 W HA 0.577 5.238 4.660 0.000 0.000 0.327 125 W C 0.626 177.046 176.519 -0.164 0.000 1.421 125 W CA -0.125 57.205 57.345 -0.026 0.000 1.288 125 W CB 0.207 29.692 29.460 0.043 0.000 1.312 125 W HN 0.667 nan 8.180 nan 0.000 0.559 126 A N 5.296 128.022 122.820 -0.156 0.000 2.305 126 A HA 0.779 5.099 4.320 0.000 0.000 0.322 126 A C -1.746 175.614 177.584 -0.373 0.000 1.187 126 A CA -0.485 51.474 52.037 -0.130 0.000 0.825 126 A CB 0.540 19.509 19.000 -0.052 0.000 1.164 126 A HN 0.487 nan 8.150 nan 0.000 0.498 127 Y N 0.856 121.225 120.300 0.116 0.000 2.425 127 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 127 Y C 0.156 176.114 175.900 0.097 0.000 0.969 127 Y CA -1.154 56.994 58.100 0.080 0.000 1.052 127 Y CB 1.622 40.125 38.460 0.071 0.000 1.215 127 Y HN 0.877 nan 8.280 nan 0.000 0.451 128 D N 1.179 121.690 120.400 0.185 0.000 2.384 128 D HA 0.070 4.711 4.640 0.000 0.000 0.244 128 D C 1.102 177.550 176.300 0.246 0.000 1.251 128 D CA -0.433 53.656 54.000 0.148 0.000 0.961 128 D CB 0.748 41.595 40.800 0.077 0.000 1.116 128 D HN 0.632 nan 8.370 nan 0.000 0.484 129 I N -3.701 117.007 120.570 0.231 0.000 3.241 129 I HA 0.015 4.186 4.170 0.000 0.000 0.280 129 I C 1.608 177.956 176.117 0.385 0.000 1.320 129 I CA 0.860 62.396 61.300 0.394 0.000 1.413 129 I CB -0.434 37.720 38.000 0.257 0.000 1.060 129 I HN 0.357 nan 8.210 nan 0.000 0.500 130 A N 1.340 124.286 122.820 0.210 0.000 2.081 130 A HA 0.467 4.787 4.320 0.000 0.000 0.214 130 A C 2.015 179.575 177.584 -0.039 0.000 1.158 130 A CA 0.739 52.864 52.037 0.148 0.000 0.724 130 A CB -0.436 18.614 19.000 0.084 0.000 0.826 130 A HN 0.807 nan 8.150 nan 0.000 0.463 131 G N -1.337 107.291 108.800 -0.287 0.000 2.168 131 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 131 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 131 G C 0.119 174.846 174.900 -0.288 0.000 0.997 131 G CA 0.175 44.739 45.100 -0.893 0.000 0.658 131 G HN 0.386 nan 8.290 nan 0.000 0.513 132 K N 0.778 121.145 120.400 -0.055 0.000 2.258 132 K HA 0.441 4.761 4.320 0.000 0.000 0.284 132 K C 0.211 176.871 176.600 0.101 0.000 1.051 132 K CA -0.844 55.457 56.287 0.024 0.000 0.923 132 K CB 1.011 33.509 32.500 -0.003 0.000 1.046 132 K HN 0.300 nan 8.250 nan 0.000 0.474 133 L N 6.644 127.926 121.223 0.098 0.000 2.565 133 L HA -0.016 4.325 4.340 0.000 0.000 0.275 133 L C 0.691 177.440 176.870 -0.201 0.000 1.137 133 L CA 0.501 55.267 54.840 -0.123 0.000 0.915 133 L CB 0.321 42.318 42.059 -0.104 0.000 1.232 133 L HN 0.474 nan 8.230 nan 0.000 0.473 134 V N 1.471 121.250 119.914 -0.226 0.000 3.523 134 V HA 0.340 4.460 4.120 0.000 0.000 0.255 134 V C 0.677 176.647 176.094 -0.206 0.000 1.226 134 V CA 0.109 62.307 62.300 -0.170 0.000 1.092 134 V CB -0.486 31.280 31.823 -0.095 0.000 0.817 134 V HN 0.857 nan 8.190 nan 0.000 0.458 135 N N 0.335 118.869 118.700 -0.277 0.000 2.519 135 N HA 0.439 5.180 4.740 0.000 0.000 0.291 135 N C -1.939 173.350 175.510 -0.368 0.000 1.107 135 N CA -0.168 52.726 53.050 -0.261 0.000 0.904 135 N CB 2.959 41.346 38.487 -0.165 0.000 1.500 135 N HN 0.078 nan 8.380 nan 0.000 0.510 136 V N 4.384 124.048 119.914 -0.417 0.000 2.357 136 V HA 0.419 4.539 4.120 0.000 0.000 0.284 136 V C -2.120 173.842 176.094 -0.219 0.000 1.018 136 V CA -1.655 60.324 62.300 -0.534 0.000 0.841 136 V CB 1.343 32.643 31.823 -0.871 0.000 0.991 136 V HN 0.600 nan 8.190 nan 0.000 0.437 137 P HA 0.234 nan 4.420 nan 0.000 0.268 137 P C -0.046 177.304 177.300 0.082 0.000 1.204 137 P CA 0.112 63.160 63.100 -0.086 0.000 0.768 137 P CB -0.052 31.677 31.700 0.048 0.000 0.842 138 F N -0.315 119.667 119.950 0.054 0.000 3.091 138 F HA -0.241 4.286 4.527 0.000 0.000 0.288 138 F C 1.595 177.451 175.800 0.093 0.000 0.907 138 F CA 0.698 58.732 58.000 0.057 0.000 1.028 138 F CB -1.929 37.103 39.000 0.052 0.000 1.022 138 F HN 0.430 nan 8.300 nan 0.000 0.665 139 E N 0.833 121.125 120.200 0.152 0.000 2.106 139 E HA -0.223 4.127 4.350 0.000 0.000 0.192 139 E C 2.342 179.044 176.600 0.169 0.000 0.984 139 E CA 1.170 57.660 56.400 0.150 0.000 0.806 139 E CB 0.057 29.717 29.700 -0.066 0.000 0.750 139 E HN 0.409 nan 8.360 nan 0.000 0.458 140 K N 0.727 121.188 120.400 0.103 0.000 2.103 140 K HA -0.138 4.182 4.320 0.000 0.000 0.204 140 K C 1.406 178.061 176.600 0.092 0.000 1.052 140 K CA 1.076 57.413 56.287 0.083 0.000 0.945 140 K CB 0.141 32.671 32.500 0.050 0.000 0.722 140 K HN 0.025 nan 8.250 nan 0.000 0.443 141 E N -0.077 120.197 120.200 0.124 0.000 2.502 141 E HA 0.100 4.450 4.350 0.000 0.000 0.194 141 E C 0.120 176.735 176.600 0.024 0.000 1.062 141 E CA 0.036 56.490 56.400 0.090 0.000 0.867 141 E CB 0.593 30.381 29.700 0.145 0.000 0.888 141 E HN 0.299 nan 8.360 nan 0.000 0.510 142 A N -0.914 121.928 122.820 0.036 0.000 2.701 142 A HA 0.698 5.018 4.320 0.000 0.000 0.290 142 A C -0.927 176.631 177.584 -0.045 0.000 1.267 142 A CA -0.875 51.079 52.037 -0.138 0.000 0.709 142 A CB 0.370 19.135 19.000 -0.392 0.000 1.352 142 A HN 0.035 nan 8.150 nan 0.000 0.519 154 D N 5.049 125.180 120.400 -0.447 0.000 2.593 154 D HA 0.369 5.009 4.640 0.000 0.000 0.251 154 D C 0.390 176.326 176.300 -0.607 0.000 1.140 154 D CA -0.427 53.324 54.000 -0.415 0.000 0.855 154 D CB 1.827 42.523 40.800 -0.175 0.000 1.267 154 D HN 0.548 nan 8.370 nan 0.000 0.532 155 K N 2.147 122.178 120.400 -0.615 0.000 2.211 155 K HA -0.114 4.206 4.320 0.000 0.000 0.204 155 K C 1.648 178.105 176.600 -0.239 0.000 1.047 155 K CA 1.125 57.114 56.287 -0.497 0.000 0.935 155 K CB 0.023 32.297 32.500 -0.377 0.000 0.728 155 K HN 0.503 nan 8.250 nan 0.000 0.452 156 A N 1.837 124.542 122.820 -0.192 0.000 2.067 156 A HA -0.173 4.147 4.320 0.000 0.000 0.219 156 A C 1.698 179.215 177.584 -0.112 0.000 1.158 156 A CA 1.468 53.433 52.037 -0.121 0.000 0.661 156 A CB -0.292 18.646 19.000 -0.104 0.000 0.801 156 A HN 0.535 nan 8.150 nan 0.000 0.452 157 E N -3.183 116.924 120.200 -0.156 0.000 2.481 157 E HA 0.014 4.364 4.350 0.000 0.000 0.198 157 E C 0.458 176.857 176.600 -0.335 0.000 1.027 157 E CA -0.379 55.879 56.400 -0.237 0.000 0.900 157 E CB -0.162 29.363 29.700 -0.291 0.000 0.993 157 E HN 0.715 nan 8.360 nan 0.000 0.482 158 W N 1.887 123.118 121.300 -0.116 0.000 2.862 158 W HA 0.430 5.090 4.660 0.000 0.000 0.426 158 W C 0.709 177.319 176.519 0.151 0.000 0.950 158 W CA -0.543 56.813 57.345 0.018 0.000 2.150 158 W CB 1.059 30.512 29.460 -0.011 0.000 1.161 158 W HN 0.076 nan 8.180 nan 0.000 0.696 159 G N 1.788 110.727 108.800 0.231 0.000 2.537 159 G HA2 0.393 4.354 3.960 0.000 0.000 0.273 159 G HA3 0.393 4.354 3.960 0.000 0.000 0.273 159 G C -2.285 172.711 174.900 0.161 0.000 1.189 159 G CA -1.022 44.224 45.100 0.243 0.000 0.881 159 G HN -0.254 nan 8.290 nan 0.000 0.535 160 P HA 0.124 nan 4.420 nan 0.000 0.271 160 P C -0.072 177.276 177.300 0.081 0.000 1.218 160 P CA -0.659 62.471 63.100 0.050 0.000 0.780 160 P CB 1.108 32.794 31.700 -0.024 0.000 0.901 161 L N 2.884 124.163 121.223 0.094 0.000 2.578 161 L HA -0.044 4.297 4.340 0.000 0.000 0.279 161 L C 0.576 177.639 176.870 0.323 0.000 1.227 161 L CA 1.026 55.945 54.840 0.133 0.000 0.900 161 L CB -0.344 41.714 42.059 -0.000 0.000 1.144 161 L HN 0.299 nan 8.230 nan 0.000 0.496 162 Q N 3.823 123.786 119.800 0.272 0.000 2.235 162 Q HA 0.610 4.950 4.340 0.000 0.000 0.250 162 Q C -0.500 175.660 176.000 0.267 0.000 0.909 162 Q CA -0.294 55.666 55.803 0.261 0.000 0.910 162 Q CB 1.696 30.523 28.738 0.148 0.000 1.223 162 Q HN 0.814 nan 8.270 nan 0.000 0.432 163 A N 2.559 125.397 122.820 0.029 0.000 2.320 163 A HA 0.574 4.894 4.320 0.000 0.000 0.334 163 A C -0.340 177.150 177.584 -0.157 0.000 1.147 163 A CA -0.685 51.195 52.037 -0.261 0.000 0.820 163 A CB 0.804 19.271 19.000 -0.888 0.000 1.218 163 A HN 0.678 nan 8.150 nan 0.000 0.482 164 R N 0.373 120.755 120.500 -0.196 0.000 2.401 164 R HA 0.387 4.727 4.340 0.000 0.000 0.299 164 R C -0.993 175.309 176.300 0.003 0.000 1.064 164 R CA -0.005 56.042 56.100 -0.087 0.000 1.000 164 R CB 0.539 30.757 30.300 -0.138 0.000 0.973 164 R HN 0.424 nan 8.270 nan 0.000 0.438 165 V N 2.478 122.465 119.914 0.122 0.000 2.417 165 V HA 0.688 4.808 4.120 0.000 0.000 0.291 165 V C -0.050 176.191 176.094 0.245 0.000 1.024 165 V CA -0.749 61.659 62.300 0.180 0.000 0.861 165 V CB 1.510 33.382 31.823 0.083 0.000 0.985 165 V HN 0.907 nan 8.190 nan 0.000 0.436 166 A N 3.310 126.305 122.820 0.292 0.000 2.449 166 A HA 0.881 5.202 4.320 0.000 0.000 0.302 166 A C -0.304 177.345 177.584 0.108 0.000 1.048 166 A CA -0.577 51.514 52.037 0.091 0.000 0.708 166 A CB 1.923 20.794 19.000 -0.216 0.000 1.274 166 A HN 0.687 nan 8.150 nan 0.000 0.410 167 T N 0.939 115.529 114.554 0.060 0.000 2.855 167 T HA 0.549 4.900 4.350 0.000 0.000 0.281 167 T C -1.348 173.415 174.700 0.105 0.000 1.007 167 T CA -0.009 62.146 62.100 0.091 0.000 1.009 167 T CB 0.963 69.843 68.868 0.019 0.000 0.983 167 T HN 0.531 nan 8.240 nan 0.000 0.455 168 Y N 2.807 123.121 120.300 0.024 0.000 2.488 168 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 168 Y C 0.037 175.922 175.900 -0.024 0.000 1.013 168 Y CA -0.864 57.218 58.100 -0.030 0.000 1.304 168 Y CB 0.378 38.791 38.460 -0.078 0.000 1.098 168 Y HN 0.583 nan 8.280 nan 0.000 0.498 169 K N 4.234 124.414 120.400 -0.367 0.000 3.148 169 K HA -0.238 4.083 4.320 0.000 0.000 0.267 169 K C 0.888 177.380 176.600 -0.180 0.000 0.996 169 K CA 1.173 57.277 56.287 -0.305 0.000 0.737 169 K CB -1.727 30.527 32.500 -0.409 0.000 1.308 169 K HN 1.331 nan 8.250 nan 0.000 0.470 170 G N -0.831 107.835 108.800 -0.224 0.000 2.313 170 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 170 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 170 G C 0.136 174.686 174.900 -0.583 0.000 1.023 170 G CA -0.007 44.780 45.100 -0.521 0.000 0.626 170 G HN 0.198 nan 8.290 nan 0.000 0.503 171 L N 2.123 123.235 121.223 -0.184 0.000 2.360 171 L HA 0.521 4.861 4.340 0.000 0.000 0.276 171 L C 0.459 177.365 176.870 0.060 0.000 1.121 171 L CA -0.688 54.140 54.840 -0.020 0.000 0.845 171 L CB 1.510 43.688 42.059 0.199 0.000 1.143 171 L HN 0.021 nan 8.230 nan 0.000 0.452 172 V N 4.363 124.245 119.914 -0.053 0.000 2.383 172 V HA 0.359 4.480 4.120 0.000 0.000 0.275 172 V C -0.157 175.878 176.094 -0.099 0.000 1.036 172 V CA -0.248 62.056 62.300 0.006 0.000 0.889 172 V CB 0.967 32.783 31.823 -0.011 0.000 0.985 172 V HN 0.366 nan 8.190 nan 0.000 0.459 173 F N 2.398 122.407 119.950 0.098 0.000 2.538 173 F HA 0.864 5.392 4.527 0.000 0.000 0.325 173 F C 0.370 176.331 175.800 0.268 0.000 1.066 173 F CA -0.502 57.610 58.000 0.187 0.000 0.946 173 F CB 2.118 41.243 39.000 0.210 0.000 1.199 173 F HN 0.572 nan 8.300 nan 0.000 0.473 174 A N 2.137 125.179 122.820 0.370 0.000 2.539 174 A HA 0.723 5.044 4.320 0.000 0.000 0.296 174 A C -1.653 175.697 177.584 -0.389 0.000 1.073 174 A CA -0.623 51.411 52.037 -0.006 0.000 0.700 174 A CB 1.894 20.753 19.000 -0.234 0.000 1.296 174 A HN 0.651 nan 8.150 nan 0.000 0.405 175 N N 0.584 118.788 118.700 -0.827 0.000 2.369 175 N HA 0.235 4.975 4.740 0.000 0.000 0.287 175 N C -0.320 174.796 175.510 -0.658 0.000 1.067 175 N CA -0.523 51.934 53.050 -0.989 0.000 0.888 175 N CB 1.208 38.554 38.487 -1.902 0.000 1.616 175 N HN 0.717 nan 8.380 nan 0.000 0.482 176 W N 0.572 121.705 121.300 -0.278 0.000 2.409 176 W HA 0.065 4.725 4.660 0.000 0.000 0.299 176 W C 0.817 177.246 176.519 -0.149 0.000 1.203 176 W CA -0.045 57.203 57.345 -0.161 0.000 1.298 176 W CB 0.111 29.518 29.460 -0.088 0.000 1.127 176 W HN 0.431 nan 8.180 nan 0.000 0.528 177 D N 0.276 120.717 120.400 0.068 0.000 2.417 177 D HA 0.001 4.641 4.640 0.000 0.000 0.250 177 D C 1.124 177.391 176.300 -0.055 0.000 1.166 177 D CA 0.196 54.231 54.000 0.059 0.000 0.881 177 D CB 1.966 42.868 40.800 0.170 0.000 1.164 177 D HN -0.168 nan 8.370 nan 0.000 0.467 178 V N 3.981 123.892 119.914 -0.005 0.000 2.667 178 V HA -0.173 3.948 4.120 0.000 0.000 0.252 178 V C 2.023 178.072 176.094 -0.074 0.000 1.065 178 V CA 1.151 63.432 62.300 -0.031 0.000 1.083 178 V CB -0.398 31.427 31.823 0.004 0.000 0.692 178 V HN 0.570 nan 8.190 nan 0.000 0.468 179 Q N 0.405 120.162 119.800 -0.071 0.000 2.403 179 Q HA 0.316 4.656 4.340 0.000 0.000 0.203 179 Q C 1.000 176.634 176.000 -0.610 0.000 0.932 179 Q CA 0.512 56.233 55.803 -0.137 0.000 0.945 179 Q CB -0.005 28.808 28.738 0.125 0.000 1.045 179 Q HN 0.617 nan 8.270 nan 0.000 0.511 180 A N 2.897 125.272 122.820 -0.740 0.000 2.351 180 A HA 0.436 4.756 4.320 0.000 0.000 0.257 180 A C -2.161 175.065 177.584 -0.597 0.000 1.087 180 A CA -1.113 50.200 52.037 -1.207 0.000 0.798 180 A CB -0.160 18.418 19.000 -0.702 0.000 1.033 180 A HN -0.042 nan 8.150 nan 0.000 0.488 181 P HA 0.109 nan 4.420 nan 0.000 0.269 181 P C -0.448 176.960 177.300 0.180 0.000 1.215 181 P CA -0.283 62.742 63.100 -0.126 0.000 0.780 181 P CB 0.431 32.077 31.700 -0.091 0.000 0.898 182 D N 1.927 122.382 120.400 0.092 0.000 2.361 182 D HA -0.055 4.585 4.640 0.000 0.000 0.239 182 D C 1.108 177.245 176.300 -0.272 0.000 1.200 182 D CA -0.405 53.621 54.000 0.044 0.000 0.915 182 D CB 0.603 41.380 40.800 -0.038 0.000 1.170 182 D HN 0.104 nan 8.370 nan 0.000 0.444 183 L N 0.392 121.103 121.223 -0.855 0.000 2.079 183 L HA -0.205 4.136 4.340 0.000 0.000 0.210 183 L C 2.193 178.755 176.870 -0.512 0.000 1.081 183 L CA 1.755 55.895 54.840 -1.167 0.000 0.752 183 L CB -0.628 40.645 42.059 -1.310 0.000 0.896 183 L HN 0.372 nan 8.230 nan 0.000 0.433 184 E N -0.908 119.106 120.200 -0.310 0.000 2.072 184 E HA -0.151 4.199 4.350 0.000 0.000 0.191 184 E C 2.062 178.605 176.600 -0.095 0.000 0.985 184 E CA 1.791 58.089 56.400 -0.170 0.000 0.801 184 E CB -0.593 29.055 29.700 -0.086 0.000 0.750 184 E HN 0.537 nan 8.360 nan 0.000 0.452 185 T N 0.929 115.446 114.554 -0.062 0.000 2.777 185 T HA -0.171 4.179 4.350 0.000 0.000 0.266 185 T C 1.791 176.544 174.700 0.088 0.000 1.040 185 T CA 1.200 63.291 62.100 -0.016 0.000 1.141 185 T CB -0.564 68.271 68.868 -0.054 0.000 0.868 185 T HN 0.192 nan 8.240 nan 0.000 0.444 186 Y N 1.757 122.065 120.300 0.014 0.000 2.165 186 Y HA -0.109 4.442 4.550 0.000 0.000 0.286 186 Y C 2.005 178.091 175.900 0.310 0.000 1.155 186 Y CA 1.174 59.450 58.100 0.293 0.000 1.164 186 Y CB -0.462 38.123 38.460 0.208 0.000 0.978 186 Y HN 0.127 nan 8.280 nan 0.000 0.513 187 L N -0.845 120.409 121.223 0.051 0.000 2.156 187 L HA 0.017 4.357 4.340 0.000 0.000 0.208 187 L C 2.033 178.898 176.870 -0.009 0.000 1.095 187 L CA 0.656 55.382 54.840 -0.191 0.000 0.770 187 L CB -1.276 40.537 42.059 -0.409 0.000 0.914 187 L HN 0.517 nan 8.230 nan 0.000 0.439 188 G N 1.469 110.309 108.800 0.067 0.000 2.596 188 G HA2 -0.418 3.542 3.960 0.000 0.000 0.295 188 G HA3 -0.418 3.542 3.960 0.000 0.000 0.295 188 G C 0.397 175.375 174.900 0.131 0.000 1.240 188 G CA 0.464 45.645 45.100 0.136 0.000 0.985 188 G HN 0.532 nan 8.290 nan 0.000 0.555 189 D N 1.317 121.853 120.400 0.227 0.000 2.323 189 D HA 0.423 5.064 4.640 0.000 0.000 0.239 189 D C 1.734 178.189 176.300 0.258 0.000 1.129 189 D CA 1.253 55.392 54.000 0.232 0.000 0.865 189 D CB -0.236 40.744 40.800 0.299 0.000 0.913 189 D HN 0.920 nan 8.370 nan 0.000 0.517 190 A N 0.441 123.427 122.820 0.277 0.000 2.195 190 A HA 0.084 4.404 4.320 0.000 0.000 0.210 190 A C 2.192 179.829 177.584 0.089 0.000 1.165 190 A CA -0.155 52.045 52.037 0.272 0.000 0.806 190 A CB -0.216 18.988 19.000 0.340 0.000 0.847 190 A HN 0.061 nan 8.150 nan 0.000 0.482 191 R N 0.444 120.937 120.500 -0.012 0.000 2.103 191 R HA -0.125 4.216 4.340 0.000 0.000 0.242 191 R C -0.682 175.621 176.300 0.005 0.000 1.142 191 R CA 1.876 57.957 56.100 -0.031 0.000 0.960 191 R CB -1.263 29.037 30.300 -0.000 0.000 0.858 191 R HN 0.448 nan 8.270 nan 0.000 0.439 192 P HA -0.188 nan 4.420 nan 0.000 0.216 192 P C 0.741 177.804 177.300 -0.395 0.000 1.150 192 P CA 1.599 64.501 63.100 -0.331 0.000 0.837 192 P CB -0.133 31.197 31.700 -0.615 0.000 0.786 193 Y N -1.041 119.145 120.300 -0.190 0.000 2.457 193 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 193 Y C 2.830 178.736 175.900 0.010 0.000 1.125 193 Y CA 0.630 58.618 58.100 -0.187 0.000 1.254 193 Y CB -0.930 37.367 38.460 -0.273 0.000 1.012 193 Y HN -0.177 nan 8.280 nan 0.000 0.555 194 M N -0.399 119.329 119.600 0.214 0.000 2.156 194 M HA -0.159 4.321 4.480 0.000 0.000 0.264 194 M C 1.146 177.543 176.300 0.161 0.000 1.067 194 M CA 1.394 56.851 55.300 0.263 0.000 1.131 194 M CB -0.206 32.550 32.600 0.259 0.000 1.368 194 M HN 0.063 nan 8.290 nan 0.000 0.416 195 D N 0.322 120.795 120.400 0.122 0.000 2.309 195 D HA -0.097 4.543 4.640 0.000 0.000 0.212 195 D C 1.977 178.283 176.300 0.011 0.000 0.968 195 D CA 0.902 54.941 54.000 0.065 0.000 0.882 195 D CB -0.287 40.546 40.800 0.055 0.000 0.918 195 D HN 0.150 nan 8.370 nan 0.000 0.503 196 V N 0.560 120.482 119.914 0.014 0.000 2.594 196 V HA -0.192 3.928 4.120 0.000 0.000 0.253 196 V C 2.181 178.368 176.094 0.155 0.000 1.069 196 V CA 1.323 63.646 62.300 0.038 0.000 1.082 196 V CB -0.293 31.567 31.823 0.061 0.000 0.680 196 V HN 0.273 nan 8.190 nan 0.000 0.469 197 M N -1.392 118.292 119.600 0.140 0.000 2.552 197 M HA 0.126 4.606 4.480 0.000 0.000 0.264 197 M C 1.831 178.163 176.300 0.053 0.000 1.159 197 M CA 1.313 56.689 55.300 0.127 0.000 1.176 197 M CB 0.302 32.932 32.600 0.052 0.000 1.327 197 M HN 0.218 nan 8.290 nan 0.000 0.481 198 L N -0.783 120.456 121.223 0.026 0.000 2.202 198 L HA 0.035 4.375 4.340 0.000 0.000 0.205 198 L C 0.895 177.755 176.870 -0.017 0.000 1.083 198 L CA 0.513 55.354 54.840 0.002 0.000 0.790 198 L CB -0.098 41.964 42.059 0.005 0.000 0.942 198 L HN 0.144 nan 8.230 nan 0.000 0.452 199 D N -0.277 120.112 120.400 -0.019 0.000 2.895 199 D HA 0.066 4.706 4.640 0.000 0.000 0.258 199 D C 1.480 177.755 176.300 -0.042 0.000 1.311 199 D CA 0.013 53.990 54.000 -0.038 0.000 0.843 199 D CB 0.365 41.147 40.800 -0.030 0.000 1.055 199 D HN 0.042 nan 8.370 nan 0.000 0.486 200 R N -0.575 119.903 120.500 -0.036 0.000 2.075 200 R HA 0.033 4.373 4.340 0.000 0.000 0.226 200 R C 1.045 177.312 176.300 -0.055 0.000 1.114 200 R CA 0.741 56.802 56.100 -0.064 0.000 0.972 200 R CB -0.292 29.984 30.300 -0.040 0.000 0.869 200 R HN 0.252 nan 8.270 nan 0.000 0.437 201 T N -1.424 113.116 114.554 -0.024 0.000 2.908 201 T HA 0.331 4.681 4.350 0.000 0.000 0.290 201 T C -2.064 172.624 174.700 -0.020 0.000 1.034 201 T CA -1.978 60.113 62.100 -0.015 0.000 1.010 201 T CB 2.735 71.614 68.868 0.018 0.000 1.068 201 T HN -0.160 nan 8.240 nan 0.000 0.481 202 P HA -0.028 nan 4.420 nan 0.000 0.218 202 P C 1.548 178.837 177.300 -0.019 0.000 1.149 202 P CA 1.005 64.090 63.100 -0.024 0.000 0.817 202 P CB -0.265 31.422 31.700 -0.022 0.000 0.785 203 A N -0.258 122.558 122.820 -0.007 0.000 1.969 203 A HA 0.322 4.642 4.320 0.000 0.000 0.218 203 A C 1.324 178.907 177.584 -0.001 0.000 1.169 203 A CA 1.557 53.593 52.037 -0.002 0.000 0.635 203 A CB -1.289 17.715 19.000 0.008 0.000 0.810 203 A HN 0.456 nan 8.150 nan 0.000 0.445 204 G N -2.205 106.595 108.800 0.001 0.000 2.566 204 G HA2 0.203 4.163 3.960 0.000 0.000 0.599 204 G HA3 0.203 4.163 3.960 0.000 0.000 0.599 204 G C -0.060 174.858 174.900 0.030 0.000 1.292 204 G CA -0.105 45.000 45.100 0.007 0.000 0.922 204 G HN 1.342 nan 8.290 nan 0.000 0.514 205 T N -2.659 111.934 114.554 0.065 0.000 2.934 205 T HA 0.756 5.106 4.350 0.000 0.000 0.283 205 T C -0.170 174.562 174.700 0.054 0.000 1.005 205 T CA -0.162 61.980 62.100 0.071 0.000 1.041 205 T CB 2.161 71.098 68.868 0.115 0.000 1.042 205 T HN 1.870 nan 8.240 nan 0.000 0.505 206 V N 0.493 120.331 119.914 -0.127 0.000 2.876 206 V HA 0.747 4.868 4.120 0.000 0.000 0.312 206 V C -0.536 175.275 176.094 -0.472 0.000 1.085 206 V CA -1.022 61.087 62.300 -0.318 0.000 0.945 206 V CB 1.868 33.603 31.823 -0.147 0.000 1.017 206 V HN 1.373 nan 8.190 nan 0.000 0.428 207 A N 6.511 128.915 122.820 -0.693 0.000 2.276 207 A HA 0.675 4.995 4.320 0.000 0.000 0.300 207 A C -0.128 177.338 177.584 -0.196 0.000 1.235 207 A CA -0.423 51.356 52.037 -0.429 0.000 0.867 207 A CB -0.021 18.572 19.000 -0.679 0.000 1.137 207 A HN 0.788 nan 8.150 nan 0.000 0.527 208 I N 2.471 123.015 120.570 -0.044 0.000 2.710 208 I HA 0.104 4.274 4.170 0.000 0.000 0.286 208 I C 1.509 177.657 176.117 0.053 0.000 1.181 208 I CA 0.246 61.553 61.300 0.012 0.000 1.430 208 I CB 0.438 38.472 38.000 0.058 0.000 1.367 208 I HN 0.751 nan 8.210 nan 0.000 0.577 209 G N 3.999 112.820 108.800 0.034 0.000 2.484 209 G HA2 0.410 4.370 3.960 0.000 0.000 0.235 209 G HA3 0.410 4.370 3.960 0.000 0.000 0.235 209 G C 0.316 175.262 174.900 0.076 0.000 1.282 209 G CA 0.343 45.473 45.100 0.049 0.000 0.857 209 G HN 1.223 nan 8.290 nan 0.000 0.571 210 G N 0.208 109.050 108.800 0.070 0.000 3.338 210 G HA2 0.166 4.127 3.960 0.000 0.000 0.686 210 G HA3 0.166 4.127 3.960 0.000 0.000 0.686 210 G C -0.482 174.474 174.900 0.092 0.000 1.053 210 G CA 0.002 45.136 45.100 0.057 0.000 0.852 210 G HN 1.103 nan 8.290 nan 0.000 0.545 211 M N 2.707 122.318 119.600 0.018 0.000 2.043 211 M HA 0.442 4.922 4.480 0.000 0.000 0.322 211 M C 0.453 176.750 176.300 -0.005 0.000 0.962 211 M CA -0.600 54.716 55.300 0.026 0.000 0.927 211 M CB 0.823 33.347 32.600 -0.126 0.000 1.466 211 M HN 0.628 nan 8.290 nan 0.000 0.412 212 Q N 3.980 123.862 119.800 0.137 0.000 2.332 212 Q HA 0.290 4.631 4.340 0.000 0.000 0.263 212 Q C -1.024 175.074 176.000 0.164 0.000 0.979 212 Q CA 0.389 56.323 55.803 0.219 0.000 0.885 212 Q CB 0.918 29.911 28.738 0.425 0.000 1.218 212 Q HN 0.518 nan 8.270 nan 0.000 0.405 213 K N 2.359 122.852 120.400 0.154 0.000 2.482 213 K HA 0.600 4.920 4.320 0.000 0.000 0.251 213 K C -1.488 175.321 176.600 0.348 0.000 0.936 213 K CA -0.676 55.605 56.287 -0.010 0.000 0.791 213 K CB 1.585 33.827 32.500 -0.431 0.000 1.213 213 K HN 0.642 nan 8.250 nan 0.000 0.428 214 W N -0.488 120.898 121.300 0.143 0.000 3.066 214 W HA 0.598 5.259 4.660 0.000 0.000 0.330 214 W C -1.965 174.688 176.519 0.223 0.000 1.253 214 W CA -1.062 56.380 57.345 0.161 0.000 1.187 214 W CB 0.416 29.968 29.460 0.153 0.000 1.434 214 W HN 0.116 nan 8.180 nan 0.000 0.572 215 V N 3.273 123.416 119.914 0.381 0.000 2.398 215 V HA 0.477 4.597 4.120 0.000 0.000 0.286 215 V C -0.136 176.151 176.094 0.322 0.000 1.026 215 V CA -0.828 61.629 62.300 0.261 0.000 0.868 215 V CB 1.068 33.008 31.823 0.194 0.000 0.982 215 V HN 0.510 nan 8.190 nan 0.000 0.443 216 I N 7.112 127.855 120.570 0.288 0.000 2.389 216 I HA 0.380 4.550 4.170 0.000 0.000 0.288 216 I C -2.293 173.949 176.117 0.208 0.000 0.999 216 I CA -2.104 59.383 61.300 0.311 0.000 1.129 216 I CB 2.688 40.957 38.000 0.449 0.000 1.288 216 I HN 0.418 nan 8.210 nan 0.000 0.444 217 P HA 0.103 nan 4.420 nan 0.000 0.244 217 P C -0.641 176.718 177.300 0.098 0.000 1.769 217 P CA -0.046 63.120 63.100 0.111 0.000 1.102 217 P CB -0.265 31.487 31.700 0.088 0.000 1.937 218 C N 0.669 120.026 119.300 0.096 0.000 3.321 218 C HA 0.494 4.954 4.460 0.000 0.000 0.329 218 C C -0.358 174.685 174.990 0.089 0.000 1.394 218 C CA -1.138 57.923 59.018 0.072 0.000 1.291 218 C CB 1.242 28.994 27.740 0.020 0.000 1.606 218 C HN 0.358 nan 8.230 nan 0.000 0.463 219 N N 1.272 120.077 118.700 0.175 0.000 2.508 219 N HA 0.116 4.856 4.740 0.000 0.000 0.264 219 N C 1.176 176.623 175.510 -0.105 0.000 1.216 219 N CA 0.210 53.287 53.050 0.046 0.000 0.943 219 N CB 0.752 39.208 38.487 -0.052 0.000 1.113 219 N HN 0.998 nan 8.380 nan 0.000 0.447 220 W N 4.176 125.423 121.300 -0.089 0.000 2.392 220 W HA -0.061 4.599 4.660 0.000 0.000 0.279 220 W C 0.786 177.094 176.519 -0.352 0.000 1.225 220 W CA 0.289 57.515 57.345 -0.198 0.000 1.233 220 W CB -0.500 28.982 29.460 0.036 0.000 1.122 220 W HN 0.505 nan 8.180 nan 0.000 0.561 221 K N 0.239 120.069 120.400 -0.951 0.000 2.283 221 K HA -0.077 4.243 4.320 0.000 0.000 0.202 221 K C 1.846 178.081 176.600 -0.608 0.000 1.048 221 K CA 1.384 57.120 56.287 -0.919 0.000 0.948 221 K CB -0.586 31.260 32.500 -1.090 0.000 0.742 221 K HN 0.106 nan 8.250 nan 0.000 0.458 222 F N 0.982 120.596 119.950 -0.560 0.000 2.146 222 F HA -0.180 4.347 4.527 0.000 0.000 0.298 222 F C 2.577 177.854 175.800 -0.873 0.000 1.096 222 F CA 0.950 58.522 58.000 -0.714 0.000 1.275 222 F CB -0.279 38.102 39.000 -1.033 0.000 1.008 222 F HN 0.026 nan 8.300 nan 0.000 0.480 223 A N 0.075 122.244 122.820 -1.085 0.000 1.897 223 A HA -0.018 4.302 4.320 0.000 0.000 0.215 223 A C 2.345 179.505 177.584 -0.706 0.000 1.181 223 A CA 1.507 52.736 52.037 -1.346 0.000 0.620 223 A CB -1.231 16.395 19.000 -2.289 0.000 0.821 223 A HN 0.297 nan 8.150 nan 0.000 0.443 224 A N -0.426 122.032 122.820 -0.603 0.000 1.877 224 A HA -0.194 4.127 4.320 0.000 0.000 0.216 224 A C 2.080 179.683 177.584 0.031 0.000 1.186 224 A CA 1.756 53.740 52.037 -0.087 0.000 0.620 224 A CB -0.570 18.470 19.000 0.066 0.000 0.822 224 A HN 0.601 nan 8.150 nan 0.000 0.443 225 E N -0.584 119.554 120.200 -0.103 0.000 2.110 225 E HA -0.250 4.100 4.350 0.000 0.000 0.193 225 E C 2.199 178.831 176.600 0.054 0.000 0.988 225 E CA 1.318 57.680 56.400 -0.064 0.000 0.804 225 E CB -0.152 29.499 29.700 -0.082 0.000 0.745 225 E HN 0.765 nan 8.360 nan 0.000 0.458 226 Q N -0.596 119.264 119.800 0.100 0.000 2.020 226 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 226 Q C 1.865 177.879 176.000 0.023 0.000 0.982 226 Q CA 1.474 57.331 55.803 0.089 0.000 0.838 226 Q CB -0.095 28.755 28.738 0.187 0.000 0.899 226 Q HN 0.272 nan 8.270 nan 0.000 0.423 227 F N -0.707 119.319 119.950 0.126 0.000 2.502 227 F HA -0.123 4.404 4.527 0.000 0.000 0.298 227 F C 2.425 178.369 175.800 0.240 0.000 1.111 227 F CA 0.454 58.562 58.000 0.181 0.000 1.445 227 F CB -0.383 38.803 39.000 0.310 0.000 1.081 227 F HN 0.310 nan 8.300 nan 0.000 0.558 228 C N -1.721 117.766 119.300 0.311 0.000 2.500 228 C HA 0.001 4.461 4.460 0.000 0.000 0.279 228 C C 2.736 177.888 174.990 0.269 0.000 1.288 228 C CA 1.567 60.729 59.018 0.241 0.000 1.710 228 C CB -0.666 27.144 27.740 0.117 0.000 2.052 228 C HN 0.437 nan 8.230 nan 0.000 0.488 229 S N -1.603 114.198 115.700 0.167 0.000 2.648 229 S HA 0.154 4.624 4.470 0.000 0.000 0.270 229 S C -0.157 174.479 174.600 0.059 0.000 1.082 229 S CA 0.024 58.316 58.200 0.155 0.000 1.116 229 S CB -0.323 62.913 63.200 0.061 0.000 1.040 229 S HN 0.615 nan 8.310 nan 0.000 0.572 230 D N 1.999 122.340 120.400 -0.099 0.000 2.522 230 D HA 0.263 4.903 4.640 0.000 0.000 0.218 230 D C 0.520 176.794 176.300 -0.044 0.000 1.149 230 D CA -0.127 53.888 54.000 0.024 0.000 0.981 230 D CB 0.845 41.710 40.800 0.107 0.000 1.041 230 D HN 0.288 nan 8.370 nan 0.000 0.518 231 M N 3.329 122.931 119.600 0.004 0.000 2.501 231 M HA 0.068 4.548 4.480 0.000 0.000 0.261 231 M C 1.338 177.826 176.300 0.314 0.000 1.129 231 M CA 0.633 55.962 55.300 0.048 0.000 1.126 231 M CB -0.217 32.369 32.600 -0.025 0.000 1.359 231 M HN 0.460 nan 8.290 nan 0.000 0.471 232 Y N 0.600 121.065 120.300 0.275 0.000 2.139 232 Y HA -0.440 4.110 4.550 0.000 0.000 0.282 232 Y C 2.638 178.570 175.900 0.053 0.000 1.179 232 Y CA 2.240 60.438 58.100 0.163 0.000 1.161 232 Y CB -0.310 38.214 38.460 0.106 0.000 0.970 232 Y HN 0.562 nan 8.280 nan 0.000 0.511 233 H N -1.079 118.008 119.070 0.028 0.000 2.389 233 H HA -0.070 4.486 4.556 0.000 0.000 0.299 233 H C 2.018 177.341 175.328 -0.009 0.000 1.081 233 H CA 1.295 57.285 56.048 -0.097 0.000 1.345 233 H CB -0.630 29.099 29.762 -0.056 0.000 1.393 233 H HN 0.417 nan 8.280 nan 0.000 0.520 234 A N 1.050 123.519 122.820 -0.585 0.000 2.016 234 A HA 0.135 4.455 4.320 0.000 0.000 0.217 234 A C 2.580 180.216 177.584 0.086 0.000 1.162 234 A CA 0.809 52.759 52.037 -0.144 0.000 0.662 234 A CB -0.752 18.195 19.000 -0.087 0.000 0.812 234 A HN 0.574 nan 8.150 nan 0.000 0.450 235 G N -1.012 107.874 108.800 0.143 0.000 3.088 235 G HA2 0.270 4.230 3.960 0.000 0.000 0.212 235 G HA3 0.270 4.230 3.960 0.000 0.000 0.212 235 G C 0.993 175.862 174.900 -0.052 0.000 1.173 235 G CA 1.342 46.563 45.100 0.202 0.000 0.779 235 G HN 0.595 nan 8.290 nan 0.000 0.540 236 T N -3.173 111.291 114.554 -0.150 0.000 3.409 236 T HA 0.149 4.499 4.350 0.000 0.000 0.188 236 T C 1.994 176.598 174.700 -0.159 0.000 0.929 236 T CA 1.438 63.406 62.100 -0.220 0.000 1.184 236 T CB 0.308 68.921 68.868 -0.424 0.000 1.570 236 T HN 0.092 nan 8.240 nan 0.000 0.367 237 T N -1.269 113.174 114.554 -0.185 0.000 3.057 237 T HA 0.175 4.525 4.350 0.000 0.000 0.254 237 T C 1.999 176.584 174.700 -0.191 0.000 0.965 237 T CA 0.731 62.733 62.100 -0.164 0.000 0.978 237 T CB -0.738 68.032 68.868 -0.163 0.000 1.169 237 T HN 0.327 nan 8.240 nan 0.000 0.489 238 T N 1.634 116.043 114.554 -0.242 0.000 2.803 238 T HA -0.091 4.259 4.350 0.000 0.000 0.269 238 T C 0.877 175.237 174.700 -0.567 0.000 1.052 238 T CA 1.255 63.116 62.100 -0.398 0.000 1.136 238 T CB -0.303 68.318 68.868 -0.411 0.000 0.864 238 T HN 0.513 nan 8.240 nan 0.000 0.467 239 H N -0.348 118.636 119.070 -0.142 0.000 2.510 239 H HA 0.395 4.951 4.556 0.000 0.000 0.266 239 H C 1.458 176.612 175.328 -0.290 0.000 1.146 239 H CA -0.336 55.539 56.048 -0.288 0.000 0.993 239 H CB -0.031 29.579 29.762 -0.254 0.000 1.727 239 H HN 0.273 nan 8.280 nan 0.000 0.590 240 L N 0.658 121.807 121.223 -0.124 0.000 2.046 240 L HA -0.187 4.153 4.340 0.000 0.000 0.208 240 L C 2.475 179.264 176.870 -0.135 0.000 1.077 240 L CA 1.861 56.637 54.840 -0.107 0.000 0.747 240 L CB -0.237 41.765 42.059 -0.095 0.000 0.896 240 L HN 0.253 nan 8.230 nan 0.000 0.432 241 S N -0.640 114.962 115.700 -0.163 0.000 2.428 241 S HA -0.050 4.420 4.470 0.000 0.000 0.230 241 S C 2.052 176.516 174.600 -0.227 0.000 1.014 241 S CA 0.653 58.756 58.200 -0.161 0.000 0.957 241 S CB -0.732 62.383 63.200 -0.141 0.000 0.784 241 S HN 0.412 nan 8.310 nan 0.000 0.499 242 G N 2.167 110.727 108.800 -0.400 0.000 2.402 242 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 242 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 242 G C 1.381 176.001 174.900 -0.467 0.000 1.162 242 G CA 0.899 45.554 45.100 -0.741 0.000 0.777 242 G HN 0.560 nan 8.290 nan 0.000 0.539 243 I N 0.131 120.514 120.570 -0.312 0.000 2.252 243 I HA -0.099 4.071 4.170 0.000 0.000 0.245 243 I C 2.531 178.626 176.117 -0.037 0.000 1.102 243 I CA 0.442 61.717 61.300 -0.042 0.000 1.385 243 I CB -0.189 37.816 38.000 0.009 0.000 1.064 243 I HN 0.148 nan 8.210 nan 0.000 0.414 244 L N 1.169 122.347 121.223 -0.076 0.000 2.127 244 L HA -0.186 4.154 4.340 0.000 0.000 0.211 244 L C 2.458 179.300 176.870 -0.046 0.000 1.089 244 L CA 2.082 56.889 54.840 -0.056 0.000 0.757 244 L CB -0.583 41.434 42.059 -0.069 0.000 0.899 244 L HN 0.203 nan 8.230 nan 0.000 0.434 245 A N -1.097 121.687 122.820 -0.060 0.000 2.016 245 A HA 0.099 4.419 4.320 0.000 0.000 0.217 245 A C 2.251 179.827 177.584 -0.012 0.000 1.162 245 A CA 1.088 53.099 52.037 -0.044 0.000 0.662 245 A CB -1.127 17.836 19.000 -0.061 0.000 0.812 245 A HN 0.502 nan 8.150 nan 0.000 0.450 246 G N 0.321 109.130 108.800 0.014 0.000 2.453 246 G HA2 0.214 4.174 3.960 0.000 0.000 0.215 246 G HA3 0.214 4.174 3.960 0.000 0.000 0.215 246 G C 0.865 175.783 174.900 0.030 0.000 1.147 246 G CA 0.513 45.639 45.100 0.042 0.000 0.802 246 G HN 0.702 nan 8.290 nan 0.000 0.535 247 I N 0.130 120.711 120.570 0.019 0.000 2.836 247 I HA 0.323 4.493 4.170 0.000 0.000 0.285 247 I C -1.944 174.178 176.117 0.008 0.000 1.174 247 I CA -2.018 59.290 61.300 0.014 0.000 1.405 247 I CB 0.270 38.275 38.000 0.009 0.000 1.385 247 I HN -0.133 nan 8.210 nan 0.000 0.594 248 P HA 0.114 nan 4.420 nan 0.000 0.267 248 P C -2.211 175.089 177.300 -0.000 0.000 1.201 248 P CA -0.982 62.121 63.100 0.005 0.000 0.775 248 P CB -0.244 31.460 31.700 0.007 0.000 0.854 249 P HA -0.182 nan 4.420 nan 0.000 0.216 249 P C 1.266 178.562 177.300 -0.007 0.000 1.150 249 P CA 1.557 64.653 63.100 -0.007 0.000 0.843 249 P CB 0.055 31.751 31.700 -0.008 0.000 0.787 250 E N -1.117 119.081 120.200 -0.004 0.000 2.077 250 E HA -0.082 4.269 4.350 0.000 0.000 0.193 250 E C 1.174 177.772 176.600 -0.003 0.000 0.989 250 E CA 0.645 57.043 56.400 -0.003 0.000 0.800 250 E CB -0.593 29.107 29.700 -0.000 0.000 0.746 250 E HN 0.261 nan 8.360 nan 0.000 0.452 251 M N 1.102 120.701 119.600 -0.002 0.000 2.238 251 M HA 0.047 4.527 4.480 0.000 0.000 0.347 251 M C -0.422 175.875 176.300 -0.006 0.000 1.173 251 M CA -0.026 55.273 55.300 -0.002 0.000 1.147 251 M CB 0.727 33.328 32.600 0.002 0.000 1.547 251 M HN -0.124 nan 8.290 nan 0.000 0.455 252 D N 1.782 122.178 120.400 -0.006 0.000 2.268 252 D HA 0.179 4.819 4.640 0.000 0.000 0.249 252 D C 0.641 176.935 176.300 -0.011 0.000 1.008 252 D CA -0.619 53.375 54.000 -0.011 0.000 0.939 252 D CB 1.248 42.042 40.800 -0.011 0.000 1.170 252 D HN 0.567 nan 8.370 nan 0.000 0.468 253 L N 1.913 123.126 121.223 -0.017 0.000 2.081 253 L HA -0.148 4.192 4.340 0.000 0.000 0.212 253 L C 1.800 178.662 176.870 -0.014 0.000 1.080 253 L CA 1.875 56.703 54.840 -0.019 0.000 0.754 253 L CB -0.654 41.388 42.059 -0.029 0.000 0.893 253 L HN 0.435 nan 8.230 nan 0.000 0.433 254 S N -0.979 114.713 115.700 -0.013 0.000 2.423 254 S HA -0.192 4.279 4.470 0.000 0.000 0.231 254 S C 1.801 176.398 174.600 -0.004 0.000 1.014 254 S CA 1.291 59.485 58.200 -0.009 0.000 0.965 254 S CB -0.277 62.917 63.200 -0.010 0.000 0.785 254 S HN 0.613 nan 8.310 nan 0.000 0.495 255 Q N 0.915 120.714 119.800 -0.003 0.000 2.245 255 Q HA 0.238 4.578 4.340 0.000 0.000 0.201 255 Q C 0.888 176.890 176.000 0.004 0.000 0.955 255 Q CA 0.470 56.274 55.803 0.001 0.000 0.870 255 Q CB -0.212 28.527 28.738 0.001 0.000 0.945 255 Q HN 0.525 nan 8.270 nan 0.000 0.461 256 A N 1.416 124.238 122.820 0.003 0.000 2.540 256 A HA -0.047 4.273 4.320 0.000 0.000 0.239 256 A C -0.196 177.393 177.584 0.008 0.000 1.061 256 A CA 0.094 52.135 52.037 0.007 0.000 0.758 256 A CB 0.155 19.160 19.000 0.007 0.000 0.991 256 A HN 0.242 nan 8.150 nan 0.000 0.502 257 Q N 1.707 121.512 119.800 0.008 0.000 2.337 257 Q HA 0.400 4.741 4.340 0.000 0.000 0.255 257 Q C -0.237 175.762 176.000 -0.003 0.000 0.997 257 Q CA -0.281 55.525 55.803 0.005 0.000 0.925 257 Q CB 0.542 29.283 28.738 0.005 0.000 1.212 257 Q HN 0.745 nan 8.270 nan 0.000 0.436 258 I N 6.504 127.078 120.570 0.006 0.000 2.581 258 I HA 0.179 4.349 4.170 0.000 0.000 0.285 258 I C -2.163 173.951 176.117 -0.005 0.000 1.129 258 I CA -1.767 59.541 61.300 0.014 0.000 1.397 258 I CB 0.749 38.769 38.000 0.033 0.000 1.399 258 I HN 0.529 nan 8.210 nan 0.000 0.537 259 P HA 0.224 nan 4.420 nan 0.000 0.276 259 P C -0.090 177.200 177.300 -0.017 0.000 1.230 259 P CA -0.271 62.670 63.100 -0.264 0.000 0.776 259 P CB 1.056 32.202 31.700 -0.924 0.000 0.888 260 T N -1.589 113.005 114.554 0.065 0.000 3.009 260 T HA 0.193 4.544 4.350 0.000 0.000 0.267 260 T C 0.303 175.155 174.700 0.254 0.000 0.942 260 T CA -0.241 62.041 62.100 0.303 0.000 0.883 260 T CB 0.037 69.090 68.868 0.309 0.000 1.192 260 T HN 0.156 nan 8.240 nan 0.000 0.524 261 K N 1.644 122.136 120.400 0.153 0.000 2.234 261 K HA 0.689 5.009 4.320 0.000 0.000 0.277 261 K C -0.003 176.699 176.600 0.169 0.000 1.038 261 K CA -0.574 55.828 56.287 0.191 0.000 0.888 261 K CB 1.627 34.224 32.500 0.161 0.000 1.091 261 K HN 0.433 nan 8.250 nan 0.000 0.467 262 G N 1.957 110.792 108.800 0.058 0.000 2.340 262 G HA2 0.172 4.132 3.960 0.000 0.000 0.299 262 G HA3 0.172 4.132 3.960 0.000 0.000 0.299 262 G C -1.700 172.926 174.900 -0.458 0.000 1.291 262 G CA -0.716 44.266 45.100 -0.197 0.000 0.841 262 G HN 0.494 nan 8.290 nan 0.000 0.500 263 N N -0.350 117.717 118.700 -1.054 0.000 2.416 263 N HA 0.510 5.250 4.740 0.000 0.000 0.276 263 N C -1.422 173.116 175.510 -1.619 0.000 1.261 263 N CA -0.529 51.800 53.050 -1.202 0.000 0.790 263 N CB 2.775 40.552 38.487 -1.183 0.000 1.554 263 N HN 0.651 nan 8.380 nan 0.000 0.481 264 Q N 1.013 120.222 119.800 -0.986 0.000 2.372 264 Q HA 0.479 4.819 4.340 0.000 0.000 0.273 264 Q C -1.838 173.973 176.000 -0.316 0.000 1.078 264 Q CA -0.647 54.748 55.803 -0.681 0.000 0.806 264 Q CB 2.174 30.680 28.738 -0.386 0.000 1.332 264 Q HN 0.546 nan 8.270 nan 0.000 0.435 265 F N 2.841 122.601 119.950 -0.317 0.000 2.520 265 F HA 0.601 5.129 4.527 0.000 0.000 0.322 265 F C -1.392 174.337 175.800 -0.117 0.000 1.103 265 F CA -0.775 57.125 58.000 -0.166 0.000 0.926 265 F CB 1.503 40.330 39.000 -0.288 0.000 1.154 265 F HN 0.521 nan 8.300 nan 0.000 0.453 266 R N 4.866 124.820 120.500 -0.910 0.000 2.437 266 R HA 0.769 5.109 4.340 0.000 0.000 0.310 266 R C -0.965 174.585 176.300 -1.251 0.000 0.955 266 R CA -0.788 54.764 56.100 -0.913 0.000 0.851 266 R CB 1.433 31.491 30.300 -0.404 0.000 1.161 266 R HN 0.943 nan 8.270 nan 0.000 0.446 267 A N 3.213 125.424 122.820 -1.015 0.000 2.462 267 A HA 0.329 4.649 4.320 0.000 0.000 0.243 267 A C 1.242 178.738 177.584 -0.146 0.000 1.076 267 A CA 0.492 52.303 52.037 -0.377 0.000 0.773 267 A CB 0.579 19.552 19.000 -0.046 0.000 1.010 267 A HN 1.034 nan 8.150 nan 0.000 0.493 268 A N 1.848 124.713 122.820 0.075 0.000 1.883 268 A HA 0.006 4.326 4.320 0.000 0.000 0.217 268 A C 0.692 178.368 177.584 0.153 0.000 1.186 268 A CA 1.712 53.817 52.037 0.114 0.000 0.624 268 A CB -0.317 18.790 19.000 0.178 0.000 0.822 268 A HN 1.274 nan 8.150 nan 0.000 0.444 269 W N -2.966 118.303 121.300 -0.051 0.000 3.129 269 W HA 0.468 5.128 4.660 0.000 0.000 0.333 269 W C 0.380 176.707 176.519 -0.320 0.000 1.141 269 W CA 0.147 57.427 57.345 -0.107 0.000 1.224 269 W CB 1.411 30.864 29.460 -0.012 0.000 1.393 269 W HN 0.765 nan 8.180 nan 0.000 0.499 270 G N 2.032 109.921 108.800 -1.518 0.000 2.367 270 G HA2 0.182 4.142 3.960 0.000 0.000 0.181 270 G HA3 0.182 4.142 3.960 0.000 0.000 0.181 270 G C 0.945 174.423 174.900 -2.371 0.000 1.000 270 G CA 0.386 44.049 45.100 -2.395 0.000 0.693 270 G HN 2.082 nan 8.290 nan 0.000 0.480 271 G N 0.030 107.981 108.800 -1.415 0.000 2.155 271 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 271 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 271 G C 0.305 174.884 174.900 -0.536 0.000 0.983 271 G CA 0.890 45.461 45.100 -0.883 0.000 0.676 271 G HN 1.298 nan 8.290 nan 0.000 0.528 272 H N 0.340 119.232 119.070 -0.296 0.000 2.607 272 H HA 0.600 5.156 4.556 0.000 0.000 0.367 272 H C 0.808 176.047 175.328 -0.147 0.000 1.181 272 H CA 0.563 56.548 56.048 -0.105 0.000 1.402 272 H CB 1.341 31.095 29.762 -0.015 0.000 1.474 272 H HN 0.807 nan 8.280 nan 0.000 0.596 273 G N -0.736 108.122 108.800 0.096 0.000 2.673 273 G HA2 0.419 4.379 3.960 0.000 0.000 0.292 273 G HA3 0.419 4.379 3.960 0.000 0.000 0.292 273 G C -1.348 173.629 174.900 0.129 0.000 1.450 273 G CA -0.462 44.641 45.100 0.004 0.000 0.837 273 G HN 0.617 nan 8.290 nan 0.000 0.505 274 S N -1.406 114.370 115.700 0.126 0.000 2.541 274 S HA 0.861 5.331 4.470 0.000 0.000 0.271 274 S C -0.243 174.266 174.600 -0.153 0.000 1.133 274 S CA 0.110 58.307 58.200 -0.006 0.000 0.876 274 S CB 1.716 64.885 63.200 -0.052 0.000 1.105 274 S HN 1.769 nan 8.310 nan 0.000 0.470 275 G N 1.899 110.314 108.800 -0.642 0.000 2.620 275 G HA2 0.789 4.749 3.960 0.000 0.000 0.301 275 G HA3 0.789 4.749 3.960 0.000 0.000 0.301 275 G C -1.638 172.941 174.900 -0.535 0.000 1.347 275 G CA -0.698 43.930 45.100 -0.787 0.000 0.971 275 G HN 0.928 nan 8.290 nan 0.000 0.488 276 W N 0.471 121.419 121.300 -0.587 0.000 3.146 276 W HA 0.697 5.357 4.660 0.000 0.000 0.319 276 W C -1.905 174.356 176.519 -0.430 0.000 1.258 276 W CA -1.946 55.111 57.345 -0.480 0.000 1.189 276 W CB 0.811 30.076 29.460 -0.325 0.000 1.412 276 W HN 0.539 nan 8.180 nan 0.000 0.567 277 Y N 1.099 121.424 120.300 0.041 0.000 2.335 277 Y HA 0.597 5.147 4.550 0.000 0.000 0.323 277 Y C 0.198 176.210 175.900 0.188 0.000 1.224 277 Y CA -1.182 56.922 58.100 0.008 0.000 1.241 277 Y CB 1.653 40.135 38.460 0.037 0.000 1.235 277 Y HN 0.207 nan 8.280 nan 0.000 0.492 278 V N 2.224 122.345 119.914 0.346 0.000 2.487 278 V HA 0.146 4.267 4.120 0.000 0.000 0.298 278 V C -0.608 175.640 176.094 0.255 0.000 1.028 278 V CA -1.089 61.421 62.300 0.350 0.000 0.860 278 V CB 1.483 33.540 31.823 0.389 0.000 0.991 278 V HN 0.906 nan 8.190 nan 0.000 0.427 279 D N 3.203 123.745 120.400 0.236 0.000 2.708 279 D HA -0.180 4.460 4.640 0.000 0.000 0.236 279 D C 0.296 176.674 176.300 0.129 0.000 1.146 279 D CA 1.089 55.191 54.000 0.170 0.000 0.662 279 D CB -0.309 40.578 40.800 0.146 0.000 1.059 279 D HN 0.811 nan 8.370 nan 0.000 0.428 280 E N -0.630 119.650 120.200 0.133 0.000 3.568 280 E HA 0.242 4.592 4.350 0.000 0.000 0.213 280 E C -1.932 174.716 176.600 0.080 0.000 1.197 280 E CA -1.344 55.089 56.400 0.056 0.000 1.126 280 E CB 0.924 30.583 29.700 -0.068 0.000 1.285 280 E HN 0.001 nan 8.360 nan 0.000 0.418 281 P HA 0.048 nan 4.420 nan 0.000 0.233 281 P C 1.277 178.628 177.300 0.086 0.000 1.167 281 P CA 0.424 63.593 63.100 0.115 0.000 0.770 281 P CB 0.496 32.266 31.700 0.116 0.000 0.837 282 G N 0.727 109.561 108.800 0.057 0.000 2.443 282 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 282 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 282 G C 1.630 176.563 174.900 0.054 0.000 1.131 282 G CA 1.062 46.189 45.100 0.044 0.000 0.775 282 G HN 0.422 nan 8.290 nan 0.000 0.547 283 S N -0.044 115.693 115.700 0.062 0.000 2.453 283 S HA 0.062 4.532 4.470 0.000 0.000 0.231 283 S C 2.118 176.828 174.600 0.182 0.000 1.005 283 S CA 0.981 59.251 58.200 0.116 0.000 0.949 283 S CB -0.081 63.181 63.200 0.103 0.000 0.774 283 S HN 0.199 nan 8.310 nan 0.000 0.510 284 L N 0.536 121.856 121.223 0.161 0.000 2.249 284 L HA 0.408 4.748 4.340 0.000 0.000 0.207 284 L C 2.002 178.907 176.870 0.058 0.000 1.090 284 L CA 0.905 55.844 54.840 0.165 0.000 0.802 284 L CB -0.671 41.463 42.059 0.126 0.000 0.947 284 L HN 0.361 nan 8.230 nan 0.000 0.453 285 L N 0.061 121.312 121.223 0.047 0.000 2.131 285 L HA -0.005 4.335 4.340 0.000 0.000 0.210 285 L C 2.360 179.223 176.870 -0.011 0.000 1.092 285 L CA 2.025 56.871 54.840 0.009 0.000 0.759 285 L CB -0.949 41.127 42.059 0.029 0.000 0.903 285 L HN 0.257 nan 8.230 nan 0.000 0.435 286 A N -1.453 121.379 122.820 0.019 0.000 1.898 286 A HA -0.022 4.298 4.320 0.000 0.000 0.214 286 A C 2.152 179.738 177.584 0.004 0.000 1.183 286 A CA 1.555 53.612 52.037 0.032 0.000 0.622 286 A CB -0.757 18.289 19.000 0.076 0.000 0.824 286 A HN 0.270 nan 8.150 nan 0.000 0.444 287 V N -0.745 119.125 119.914 -0.074 0.000 2.346 287 V HA -0.102 4.018 4.120 0.000 0.000 0.244 287 V C 2.222 178.121 176.094 -0.324 0.000 1.037 287 V CA 1.643 63.774 62.300 -0.282 0.000 1.029 287 V CB -0.403 31.015 31.823 -0.675 0.000 0.663 287 V HN 0.482 nan 8.190 nan 0.000 0.454 288 M N -1.001 118.386 119.600 -0.356 0.000 2.308 288 M HA 0.381 4.861 4.480 0.000 0.000 0.269 288 M C 0.972 176.783 176.300 -0.816 0.000 1.040 288 M CA 0.922 55.859 55.300 -0.604 0.000 1.024 288 M CB 0.311 32.700 32.600 -0.352 0.000 1.465 288 M HN 0.512 nan 8.290 nan 0.000 0.517 289 G N 2.014 110.556 108.800 -0.430 0.000 2.757 289 G HA2 -0.159 3.801 3.960 0.000 0.000 0.638 289 G HA3 -0.159 3.801 3.960 0.000 0.000 0.638 289 G C -2.441 172.377 174.900 -0.136 0.000 1.344 289 G CA -0.453 44.498 45.100 -0.249 0.000 0.855 289 G HN 0.112 nan 8.290 nan 0.000 0.537 290 P HA 0.094 nan 4.420 nan 0.000 0.226 290 P C 1.465 178.769 177.300 0.005 0.000 1.161 290 P CA 1.107 64.200 63.100 -0.010 0.000 0.804 290 P CB 0.113 31.818 31.700 0.008 0.000 0.829 291 K N -0.099 120.290 120.400 -0.018 0.000 2.062 291 K HA -0.013 4.307 4.320 0.000 0.000 0.205 291 K C 2.097 178.715 176.600 0.031 0.000 1.051 291 K CA 0.919 57.212 56.287 0.010 0.000 0.941 291 K CB -1.282 31.213 32.500 -0.008 0.000 0.719 291 K HN -0.087 nan 8.250 nan 0.000 0.440 292 V N 0.946 120.817 119.914 -0.071 0.000 2.358 292 V HA -0.238 3.882 4.120 0.000 0.000 0.246 292 V C 1.844 178.031 176.094 0.156 0.000 1.047 292 V CA 2.142 64.404 62.300 -0.064 0.000 1.035 292 V CB -0.632 30.937 31.823 -0.424 0.000 0.658 292 V HN 0.399 nan 8.190 nan 0.000 0.452 293 T N -0.620 113.989 114.554 0.092 0.000 2.684 293 T HA -0.322 4.028 4.350 0.000 0.000 0.267 293 T C 1.914 176.742 174.700 0.213 0.000 1.036 293 T CA 2.026 64.225 62.100 0.165 0.000 1.148 293 T CB -0.249 68.675 68.868 0.094 0.000 0.863 293 T HN 0.419 nan 8.240 nan 0.000 0.436 294 Q N -0.037 119.861 119.800 0.163 0.000 2.050 294 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 294 Q C 1.972 178.089 176.000 0.195 0.000 0.980 294 Q CA 1.558 57.452 55.803 0.151 0.000 0.840 294 Q CB -0.562 28.246 28.738 0.117 0.000 0.898 294 Q HN 0.694 nan 8.270 nan 0.000 0.424 295 Y N -0.877 119.503 120.300 0.132 0.000 2.224 295 Y HA -0.248 4.303 4.550 0.000 0.000 0.289 295 Y C 1.894 177.920 175.900 0.210 0.000 1.146 295 Y CA 1.923 60.119 58.100 0.161 0.000 1.182 295 Y CB -0.331 38.248 38.460 0.199 0.000 0.983 295 Y HN 0.388 nan 8.280 nan 0.000 0.524 296 W N 0.658 122.040 121.300 0.137 0.000 2.476 296 W HA -0.132 4.529 4.660 0.000 0.000 0.281 296 W C 1.784 178.302 176.519 -0.002 0.000 1.230 296 W CA 2.333 59.718 57.345 0.068 0.000 1.287 296 W CB -0.148 29.410 29.460 0.164 0.000 1.108 296 W HN 0.310 nan 8.180 nan 0.000 0.567 297 T N -2.960 111.672 114.554 0.129 0.000 3.038 297 T HA 0.173 4.523 4.350 0.000 0.000 0.244 297 T C 0.220 174.910 174.700 -0.016 0.000 1.016 297 T CA 0.087 62.217 62.100 0.050 0.000 1.098 297 T CB 0.307 69.269 68.868 0.157 0.000 0.954 297 T HN -0.079 nan 8.240 nan 0.000 0.469 298 E N 0.613 120.814 120.200 0.002 0.000 2.218 298 E HA 0.585 4.935 4.350 0.000 0.000 0.263 298 E C -0.222 176.362 176.600 -0.027 0.000 0.879 298 E CA -0.654 55.741 56.400 -0.008 0.000 0.762 298 E CB 1.847 31.562 29.700 0.025 0.000 1.166 298 E HN 0.640 nan 8.360 nan 0.000 0.415 299 G N 3.057 111.827 108.800 -0.049 0.000 2.331 299 G HA2 -0.123 3.838 3.960 0.000 0.000 0.402 299 G HA3 -0.123 3.838 3.960 0.000 0.000 0.402 299 G C -2.509 172.345 174.900 -0.077 0.000 1.275 299 G CA -1.001 44.072 45.100 -0.045 0.000 1.003 299 G HN 0.346 nan 8.290 nan 0.000 0.500 300 P HA 0.056 nan 4.420 nan 0.000 0.218 300 P C 2.054 179.291 177.300 -0.105 0.000 1.149 300 P CA 2.684 65.746 63.100 -0.063 0.000 0.817 300 P CB 0.041 31.723 31.700 -0.029 0.000 0.785 301 A N -0.157 122.572 122.820 -0.152 0.000 1.929 301 A HA 0.057 4.377 4.320 0.000 0.000 0.216 301 A C 2.275 179.655 177.584 -0.340 0.000 1.176 301 A CA 1.658 53.542 52.037 -0.255 0.000 0.628 301 A CB -1.393 17.356 19.000 -0.419 0.000 0.816 301 A HN 0.189 nan 8.150 nan 0.000 0.444 302 A N -0.158 122.458 122.820 -0.339 0.000 1.929 302 A HA -0.052 4.268 4.320 0.000 0.000 0.216 302 A C 1.868 179.293 177.584 -0.265 0.000 1.176 302 A CA 1.473 53.296 52.037 -0.356 0.000 0.628 302 A CB -0.349 18.468 19.000 -0.304 0.000 0.816 302 A HN 0.583 nan 8.150 nan 0.000 0.444 303 E N -0.655 119.433 120.200 -0.187 0.000 2.107 303 E HA -0.113 4.237 4.350 0.000 0.000 0.191 303 E C 1.881 178.399 176.600 -0.135 0.000 0.982 303 E CA 0.978 57.293 56.400 -0.141 0.000 0.809 303 E CB -0.189 29.451 29.700 -0.100 0.000 0.756 303 E HN 0.483 nan 8.360 nan 0.000 0.459 304 L N 0.901 122.044 121.223 -0.134 0.000 2.083 304 L HA -0.107 4.233 4.340 0.000 0.000 0.209 304 L C 2.125 178.915 176.870 -0.133 0.000 1.083 304 L CA 1.886 56.658 54.840 -0.113 0.000 0.752 304 L CB -0.509 41.493 42.059 -0.096 0.000 0.899 304 L HN 0.054 nan 8.230 nan 0.000 0.433 305 A N -0.929 121.778 122.820 -0.187 0.000 1.898 305 A HA -0.240 4.080 4.320 0.000 0.000 0.216 305 A C 2.331 179.789 177.584 -0.210 0.000 1.181 305 A CA 1.667 53.575 52.037 -0.216 0.000 0.620 305 A CB -0.660 18.145 19.000 -0.325 0.000 0.819 305 A HN 0.593 nan 8.150 nan 0.000 0.442 306 E N -0.576 119.496 120.200 -0.213 0.000 2.208 306 E HA -0.192 4.159 4.350 0.000 0.000 0.193 306 E C 2.111 178.623 176.600 -0.147 0.000 0.988 306 E CA 1.008 57.296 56.400 -0.188 0.000 0.828 306 E CB -0.063 29.533 29.700 -0.173 0.000 0.763 306 E HN 0.767 nan 8.360 nan 0.000 0.478 307 Q N -0.185 119.542 119.800 -0.121 0.000 2.049 307 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 307 Q C 2.198 178.156 176.000 -0.070 0.000 0.971 307 Q CA 1.038 56.789 55.803 -0.087 0.000 0.833 307 Q CB 0.050 28.745 28.738 -0.072 0.000 0.896 307 Q HN 0.122 nan 8.270 nan 0.000 0.434 308 R N 0.083 120.540 120.500 -0.071 0.000 2.148 308 R HA -0.061 4.280 4.340 0.000 0.000 0.227 308 R C 1.252 177.545 176.300 -0.010 0.000 1.103 308 R CA 0.781 56.863 56.100 -0.030 0.000 0.983 308 R CB -0.011 30.263 30.300 -0.044 0.000 0.874 308 R HN 0.176 nan 8.270 nan 0.000 0.451 309 L N -0.184 120.960 121.223 -0.132 0.000 2.685 309 L HA 0.171 4.511 4.340 0.000 0.000 0.233 309 L C 1.819 178.460 176.870 -0.382 0.000 1.173 309 L CA -0.189 54.466 54.840 -0.308 0.000 0.961 309 L CB 0.710 42.603 42.059 -0.277 0.000 1.217 309 L HN 0.192 nan 8.230 nan 0.000 0.478 310 G N -0.486 108.191 108.800 -0.206 0.000 2.432 310 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 310 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 310 G C 1.425 176.233 174.900 -0.153 0.000 1.135 310 G CA 0.706 45.715 45.100 -0.151 0.000 0.767 310 G HN 0.673 nan 8.290 nan 0.000 0.550 311 H N -0.017 119.002 119.070 -0.084 0.000 2.568 311 H HA 0.038 4.594 4.556 0.000 0.000 0.281 311 H C 1.233 176.509 175.328 -0.087 0.000 1.028 311 H CA 1.416 57.419 56.048 -0.076 0.000 1.199 311 H CB -0.424 29.297 29.762 -0.068 0.000 1.352 311 H HN 0.311 nan 8.280 nan 0.000 0.605 312 T N -1.300 113.013 114.554 -0.401 0.000 2.978 312 T HA 0.277 4.628 4.350 0.000 0.000 0.248 312 T C 1.687 176.259 174.700 -0.213 0.000 1.018 312 T CA 0.541 62.454 62.100 -0.312 0.000 1.026 312 T CB 0.357 68.954 68.868 -0.451 0.000 1.032 312 T HN 0.581 nan 8.240 nan 0.000 0.485 313 G N 2.112 110.788 108.800 -0.207 0.000 2.159 313 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 313 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 313 G C 0.082 174.865 174.900 -0.196 0.000 0.977 313 G CA -0.067 44.934 45.100 -0.164 0.000 0.652 313 G HN 0.464 nan 8.290 nan 0.000 0.531 314 M N 1.869 121.338 119.600 -0.219 0.000 2.146 314 M HA 0.274 4.754 4.480 0.000 0.000 0.352 314 M C -1.916 174.298 176.300 -0.144 0.000 1.343 314 M CA -1.509 53.675 55.300 -0.194 0.000 1.115 314 M CB 0.851 33.351 32.600 -0.166 0.000 1.657 314 M HN -0.058 nan 8.290 nan 0.000 0.471 315 P HA 0.075 nan 4.420 nan 0.000 0.256 315 P C 0.678 177.976 177.300 -0.004 0.000 1.688 315 P CA -0.035 63.037 63.100 -0.047 0.000 1.162 315 P CB -0.048 31.647 31.700 -0.008 0.000 1.870 316 V N 3.619 123.477 119.914 -0.093 0.000 2.407 316 V HA -0.230 3.890 4.120 0.000 0.000 0.248 316 V C 2.508 178.509 176.094 -0.154 0.000 1.055 316 V CA 1.685 63.903 62.300 -0.135 0.000 1.049 316 V CB -0.939 30.720 31.823 -0.273 0.000 0.662 316 V HN 0.423 nan 8.190 nan 0.000 0.455 317 R N -0.354 120.040 120.500 -0.176 0.000 2.293 317 R HA -0.088 4.252 4.340 0.000 0.000 0.219 317 R C 2.201 178.544 176.300 0.072 0.000 1.091 317 R CA 1.005 57.022 56.100 -0.138 0.000 1.004 317 R CB -0.171 30.062 30.300 -0.113 0.000 0.865 317 R HN 0.511 nan 8.270 nan 0.000 0.469 318 R N -0.943 119.638 120.500 0.136 0.000 2.316 318 R HA 0.222 4.563 4.340 0.000 0.000 0.201 318 R C 0.191 176.681 176.300 0.317 0.000 0.888 318 R CA -0.047 56.185 56.100 0.220 0.000 1.041 318 R CB 0.442 30.860 30.300 0.196 0.000 1.115 318 R HN 0.043 nan 8.270 nan 0.000 0.559 319 M N 2.110 121.907 119.600 0.329 0.000 2.143 319 M HA 0.160 4.641 4.480 0.000 0.000 0.348 319 M C -0.382 176.168 176.300 0.416 0.000 1.375 319 M CA -0.222 55.281 55.300 0.338 0.000 1.124 319 M CB 1.224 33.879 32.600 0.092 0.000 1.669 319 M HN -0.133 nan 8.290 nan 0.000 0.469 320 V N -0.044 120.050 119.914 0.299 0.000 3.160 320 V HA 0.966 5.087 4.120 0.000 0.000 0.310 320 V C 0.547 176.660 176.094 0.031 0.000 1.181 320 V CA -0.407 61.955 62.300 0.103 0.000 1.047 320 V CB 1.322 33.236 31.823 0.152 0.000 1.068 320 V HN 1.002 nan 8.190 nan 0.000 0.441 321 G N 0.502 109.176 108.800 -0.209 0.000 2.283 321 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 321 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 321 G C 0.180 174.900 174.900 -0.301 0.000 1.029 321 G CA 1.003 45.958 45.100 -0.240 0.000 0.840 321 G HN 1.268 nan 8.290 nan 0.000 0.505 322 Q N -0.003 119.585 119.800 -0.354 0.000 2.373 322 Q HA 0.461 4.802 4.340 0.000 0.000 0.255 322 Q C 0.555 176.466 176.000 -0.148 0.000 0.980 322 Q CA -0.130 55.554 55.803 -0.199 0.000 0.882 322 Q CB 0.336 29.009 28.738 -0.108 0.000 1.249 322 Q HN 0.857 nan 8.270 nan 0.000 0.438 323 H N 1.705 120.744 119.070 -0.050 0.000 2.690 323 H HA 0.722 5.278 4.556 0.000 0.000 0.368 323 H C -1.196 174.151 175.328 0.031 0.000 1.150 323 H CA -1.054 55.002 56.048 0.013 0.000 1.174 323 H CB 1.443 31.194 29.762 -0.019 0.000 1.684 323 H HN 0.615 nan 8.280 nan 0.000 0.538 324 M N 1.740 121.398 119.600 0.097 0.000 2.520 324 M HA 0.530 5.010 4.480 0.000 0.000 0.283 324 M C -1.750 174.429 176.300 -0.201 0.000 1.237 324 M CA -0.224 54.997 55.300 -0.133 0.000 0.885 324 M CB 2.643 35.015 32.600 -0.381 0.000 1.727 324 M HN 0.881 nan 8.290 nan 0.000 0.468 325 T N 4.226 118.736 114.554 -0.074 0.000 2.928 325 T HA 0.536 4.886 4.350 0.000 0.000 0.296 325 T C -0.987 173.783 174.700 0.118 0.000 1.000 325 T CA -0.547 61.568 62.100 0.024 0.000 0.989 325 T CB 1.188 70.183 68.868 0.212 0.000 1.005 325 T HN 0.419 nan 8.240 nan 0.000 0.442 326 I N 3.484 124.150 120.570 0.160 0.000 2.304 326 I HA 0.315 4.485 4.170 0.000 0.000 0.291 326 I C 0.255 176.660 176.117 0.480 0.000 1.018 326 I CA -1.005 60.489 61.300 0.322 0.000 1.260 326 I CB 0.225 38.397 38.000 0.286 0.000 1.390 326 I HN 0.640 nan 8.210 nan 0.000 0.475 327 F N 10.192 130.426 119.950 0.473 0.000 2.607 327 F HA 0.136 4.663 4.527 0.000 0.000 0.374 327 F C -1.359 174.676 175.800 0.392 0.000 1.104 327 F CA -0.645 57.525 58.000 0.284 0.000 1.296 327 F CB 0.699 39.681 39.000 -0.030 0.000 1.085 327 F HN 0.383 nan 8.300 nan 0.000 0.584 328 P HA 0.037 nan 4.420 nan 0.000 0.221 328 P C 0.099 177.301 177.300 -0.162 0.000 1.152 328 P CA 0.876 63.384 63.100 -0.986 0.000 0.851 328 P CB 0.283 31.082 31.700 -1.502 0.000 0.833 329 T N -3.640 110.927 114.554 0.022 0.000 3.584 329 T HA 0.332 4.682 4.350 0.000 0.000 0.259 329 T C -0.499 174.272 174.700 0.118 0.000 1.009 329 T CA -0.556 61.704 62.100 0.267 0.000 1.103 329 T CB -1.460 67.544 68.868 0.226 0.000 1.099 329 T HN 0.025 nan 8.240 nan 0.000 0.539 330 C N 2.284 121.688 119.300 0.173 0.000 2.362 330 C HA 0.767 5.227 4.460 0.000 0.000 0.309 330 C C -0.297 174.750 174.990 0.095 0.000 1.110 330 C CA -0.151 58.948 59.018 0.135 0.000 1.485 330 C CB -1.000 26.959 27.740 0.364 0.000 1.949 330 C HN 0.695 nan 8.230 nan 0.000 0.419 331 S N 4.785 120.430 115.700 -0.093 0.000 2.503 331 S HA 0.935 5.405 4.470 0.000 0.000 0.301 331 S C -0.833 173.670 174.600 -0.161 0.000 1.087 331 S CA -0.381 57.725 58.200 -0.157 0.000 1.042 331 S CB 1.115 64.302 63.200 -0.021 0.000 1.043 331 S HN 0.781 nan 8.310 nan 0.000 0.489 332 F N -0.437 119.539 119.950 0.045 0.000 2.668 332 F HA 0.643 5.170 4.527 0.000 0.000 0.309 332 F C -1.648 174.251 175.800 0.165 0.000 1.117 332 F CA -1.448 56.566 58.000 0.023 0.000 0.951 332 F CB 0.862 39.839 39.000 -0.038 0.000 1.323 332 F HN 0.258 nan 8.300 nan 0.000 0.451 333 L N 2.818 124.229 121.223 0.313 0.000 2.360 333 L HA 0.392 4.732 4.340 0.000 0.000 0.265 333 L C -1.986 174.903 176.870 0.030 0.000 1.066 333 L CA -1.572 53.348 54.840 0.133 0.000 0.929 333 L CB 1.024 43.118 42.059 0.058 0.000 1.306 333 L HN 0.423 nan 8.230 nan 0.000 0.434 334 P HA -0.167 nan 4.420 nan 0.000 0.216 334 P C 1.433 178.656 177.300 -0.129 0.000 1.153 334 P CA 1.409 64.563 63.100 0.089 0.000 0.858 334 P CB 0.161 31.967 31.700 0.176 0.000 0.789 335 T N -1.483 112.787 114.554 -0.472 0.000 2.788 335 T HA -0.100 4.251 4.350 0.000 0.000 0.268 335 T C 1.325 175.745 174.700 -0.466 0.000 1.044 335 T CA 1.249 62.764 62.100 -0.975 0.000 1.139 335 T CB -0.987 67.172 68.868 -1.182 0.000 0.867 335 T HN 0.183 nan 8.240 nan 0.000 0.454 336 F N 1.005 120.903 119.950 -0.088 0.000 2.765 336 F HA 0.265 4.792 4.527 0.000 0.000 0.302 336 F C 0.966 176.874 175.800 0.179 0.000 1.111 336 F CA -0.685 57.383 58.000 0.113 0.000 1.359 336 F CB -0.276 38.773 39.000 0.083 0.000 1.097 336 F HN 0.003 nan 8.300 nan 0.000 0.577 337 N N 0.944 119.736 118.700 0.152 0.000 2.753 337 N HA -0.279 4.461 4.740 0.000 0.000 0.251 337 N C -0.267 175.260 175.510 0.029 0.000 1.097 337 N CA 0.601 53.659 53.050 0.015 0.000 0.786 337 N CB -1.834 36.537 38.487 -0.194 0.000 1.137 337 N HN 0.464 nan 8.380 nan 0.000 0.566 338 N N 0.485 119.243 118.700 0.096 0.000 2.514 338 N HA 0.383 5.123 4.740 0.000 0.000 0.277 338 N C -0.620 174.864 175.510 -0.043 0.000 1.126 338 N CA -0.264 52.811 53.050 0.042 0.000 0.978 338 N CB 0.739 39.249 38.487 0.039 0.000 1.106 338 N HN 0.216 nan 8.380 nan 0.000 0.461 339 I N 2.577 123.010 120.570 -0.229 0.000 2.533 339 I HA 0.433 4.603 4.170 0.000 0.000 0.290 339 I C -1.406 174.473 176.117 -0.398 0.000 1.056 339 I CA -0.643 60.454 61.300 -0.339 0.000 1.057 339 I CB 1.285 38.903 38.000 -0.637 0.000 1.240 339 I HN 0.442 nan 8.210 nan 0.000 0.423 340 R N 7.611 127.863 120.500 -0.414 0.000 2.670 340 R HA 0.669 5.010 4.340 0.000 0.000 0.289 340 R C -1.325 174.497 176.300 -0.795 0.000 0.965 340 R CA -0.789 54.908 56.100 -0.673 0.000 0.899 340 R CB 1.639 31.245 30.300 -1.157 0.000 1.173 340 R HN 0.641 nan 8.270 nan 0.000 0.456 341 I N 1.393 121.528 120.570 -0.725 0.000 2.436 341 I HA 0.366 4.536 4.170 0.000 0.000 0.289 341 I C -0.750 174.862 176.117 -0.840 0.000 1.010 341 I CA -0.801 60.063 61.300 -0.726 0.000 1.098 341 I CB 1.422 39.154 38.000 -0.445 0.000 1.266 341 I HN 0.379 nan 8.210 nan 0.000 0.434 342 W N 4.914 126.016 121.300 -0.331 0.000 2.316 342 W HA 0.405 5.065 4.660 0.000 0.000 0.308 342 W C 0.018 176.289 176.519 -0.413 0.000 1.106 342 W CA -0.613 56.571 57.345 -0.269 0.000 1.262 342 W CB 0.304 29.726 29.460 -0.063 0.000 1.233 342 W HN 0.335 nan 8.180 nan 0.000 0.447 343 H N 4.455 123.496 119.070 -0.049 0.000 2.594 343 H HA 0.211 4.767 4.556 0.000 0.000 0.304 343 H C -2.066 173.164 175.328 -0.162 0.000 1.068 343 H CA -2.164 53.745 56.048 -0.232 0.000 1.308 343 H CB 0.944 30.428 29.762 -0.464 0.000 1.409 343 H HN 0.084 nan 8.280 nan 0.000 0.460 344 P HA 0.108 nan 4.420 nan 0.000 0.271 344 P C 0.142 177.423 177.300 -0.032 0.000 1.216 344 P CA -0.427 62.632 63.100 -0.069 0.000 0.771 344 P CB 1.107 32.607 31.700 -0.334 0.000 0.864 345 R N 2.449 122.935 120.500 -0.023 0.000 2.738 345 R HA 0.488 4.829 4.340 0.000 0.000 0.280 345 R C 0.618 176.799 176.300 -0.198 0.000 1.456 345 R CA -0.236 55.819 56.100 -0.075 0.000 1.612 345 R CB 0.314 30.584 30.300 -0.051 0.000 1.286 345 R HN 0.914 nan 8.270 nan 0.000 0.660 346 G N 2.018 110.494 108.800 -0.539 0.000 2.756 346 G HA2 -0.198 3.762 3.960 0.000 0.000 0.678 346 G HA3 -0.198 3.762 3.960 0.000 0.000 0.678 346 G C -2.007 172.321 174.900 -0.952 0.000 1.349 346 G CA -0.724 43.766 45.100 -1.017 0.000 0.847 346 G HN 0.096 nan 8.290 nan 0.000 0.548 347 P HA -0.010 nan 4.420 nan 0.000 0.223 347 P C 0.906 178.181 177.300 -0.041 0.000 1.151 347 P CA 1.137 64.136 63.100 -0.169 0.000 0.787 347 P CB 0.074 31.769 31.700 -0.009 0.000 0.788 348 N N -0.353 118.306 118.700 -0.068 0.000 2.230 348 N HA 0.085 4.825 4.740 0.000 0.000 0.202 348 N C 0.226 175.747 175.510 0.019 0.000 1.119 348 N CA 0.272 53.325 53.050 0.005 0.000 0.851 348 N CB 1.142 39.634 38.487 0.007 0.000 0.990 348 N HN 0.359 nan 8.380 nan 0.000 0.497 349 E N 0.712 120.914 120.200 0.004 0.000 2.372 349 E HA 0.438 4.788 4.350 0.000 0.000 0.279 349 E C -1.500 175.138 176.600 0.063 0.000 0.946 349 E CA -0.639 55.784 56.400 0.038 0.000 0.769 349 E CB 2.118 31.830 29.700 0.020 0.000 1.230 349 E HN 0.072 nan 8.360 nan 0.000 0.442 350 I N -0.896 119.735 120.570 0.103 0.000 2.769 350 I HA 0.551 4.721 4.170 0.000 0.000 0.298 350 I C -0.664 175.534 176.117 0.135 0.000 1.128 350 I CA -0.905 60.472 61.300 0.128 0.000 1.031 350 I CB 2.169 40.273 38.000 0.173 0.000 1.235 350 I HN 0.307 nan 8.210 nan 0.000 0.423 351 E N 3.362 123.639 120.200 0.129 0.000 2.249 351 E HA 0.513 4.863 4.350 0.000 0.000 0.280 351 E C -1.159 175.541 176.600 0.167 0.000 1.016 351 E CA -0.892 55.612 56.400 0.174 0.000 0.830 351 E CB 2.628 32.475 29.700 0.245 0.000 1.081 351 E HN 0.432 nan 8.360 nan 0.000 0.395 352 V N 3.538 123.439 119.914 -0.021 0.000 2.347 352 V HA 0.204 4.324 4.120 0.000 0.000 0.280 352 V C -1.019 174.966 176.094 -0.181 0.000 1.021 352 V CA -0.784 61.342 62.300 -0.290 0.000 0.847 352 V CB 0.335 31.604 31.823 -0.922 0.000 0.990 352 V HN 0.615 nan 8.190 nan 0.000 0.444 353 W N 3.766 124.842 121.300 -0.374 0.000 2.296 353 W HA 0.777 5.437 4.660 0.000 0.000 0.316 353 W C 0.162 176.594 176.519 -0.145 0.000 1.022 353 W CA -0.877 56.369 57.345 -0.166 0.000 1.324 353 W CB 1.521 30.998 29.460 0.029 0.000 1.227 353 W HN 0.634 nan 8.180 nan 0.000 0.409 354 A N 4.971 127.871 122.820 0.134 0.000 2.355 354 A HA 0.975 5.295 4.320 0.000 0.000 0.324 354 A C -1.198 176.609 177.584 0.372 0.000 1.117 354 A CA -0.498 51.647 52.037 0.181 0.000 0.785 354 A CB 1.063 20.218 19.000 0.259 0.000 1.254 354 A HN 0.598 nan 8.150 nan 0.000 0.453 355 F N -0.997 119.029 119.950 0.126 0.000 2.754 355 F HA 0.876 5.403 4.527 0.000 0.000 0.320 355 F C -0.447 175.432 175.800 0.131 0.000 1.156 355 F CA -0.816 57.270 58.000 0.145 0.000 0.950 355 F CB 1.382 40.492 39.000 0.184 0.000 1.388 355 F HN 0.399 nan 8.300 nan 0.000 0.485 356 T N 2.184 116.870 114.554 0.220 0.000 2.893 356 T HA 0.656 5.006 4.350 0.000 0.000 0.291 356 T C -0.834 173.909 174.700 0.071 0.000 1.028 356 T CA -0.640 61.508 62.100 0.080 0.000 0.995 356 T CB 1.789 70.743 68.868 0.143 0.000 1.051 356 T HN 0.578 nan 8.240 nan 0.000 0.470 357 L N 2.415 123.613 121.223 -0.041 0.000 2.334 357 L HA 0.919 5.260 4.340 0.000 0.000 0.270 357 L C -0.381 176.391 176.870 -0.163 0.000 1.018 357 L CA -1.266 53.522 54.840 -0.087 0.000 0.811 357 L CB 1.727 43.739 42.059 -0.079 0.000 1.271 357 L HN 0.459 nan 8.230 nan 0.000 0.443 358 V N -2.820 116.999 119.914 -0.157 0.000 3.049 358 V HA 0.444 4.564 4.120 0.000 0.000 0.309 358 V C -0.916 175.120 176.094 -0.096 0.000 1.148 358 V CA -1.092 61.095 62.300 -0.188 0.000 0.990 358 V CB 2.105 33.850 31.823 -0.130 0.000 1.039 358 V HN 0.580 nan 8.190 nan 0.000 0.430 359 D N 2.005 122.377 120.400 -0.047 0.000 2.450 359 D HA 0.291 4.931 4.640 0.000 0.000 0.247 359 D C 1.312 177.621 176.300 0.014 0.000 1.162 359 D CA 0.773 54.790 54.000 0.029 0.000 0.879 359 D CB 2.023 42.905 40.800 0.137 0.000 1.163 359 D HN 0.919 nan 8.370 nan 0.000 0.472 360 A N 3.633 126.458 122.820 0.009 0.000 1.948 360 A HA -0.242 4.078 4.320 0.000 0.000 0.220 360 A C 1.298 178.890 177.584 0.013 0.000 1.177 360 A CA 1.730 53.767 52.037 0.001 0.000 0.636 360 A CB -0.148 18.854 19.000 0.003 0.000 0.815 360 A HN 0.613 nan 8.150 nan 0.000 0.449 361 D N -0.817 119.603 120.400 0.034 0.000 2.388 361 D HA 0.461 5.101 4.640 0.000 0.000 0.221 361 D C 0.362 176.703 176.300 0.069 0.000 1.133 361 D CA 0.292 54.318 54.000 0.043 0.000 0.831 361 D CB -0.540 40.284 40.800 0.041 0.000 0.962 361 D HN 0.388 nan 8.370 nan 0.000 0.502 362 A N 1.266 124.126 122.820 0.067 0.000 2.440 362 A HA 0.469 4.789 4.320 0.000 0.000 0.251 362 A C -2.187 175.405 177.584 0.013 0.000 1.089 362 A CA -1.086 50.985 52.037 0.057 0.000 0.779 362 A CB -0.046 18.920 19.000 -0.057 0.000 1.022 362 A HN 0.038 nan 8.150 nan 0.000 0.492 363 P HA 0.077 nan 4.420 nan 0.000 0.266 363 P C 0.965 178.264 177.300 -0.001 0.000 1.193 363 P CA 0.772 63.884 63.100 0.020 0.000 0.770 363 P CB 0.594 32.316 31.700 0.037 0.000 0.836 364 A N 2.709 125.534 122.820 0.009 0.000 1.986 364 A HA -0.259 4.061 4.320 0.000 0.000 0.220 364 A C 2.079 179.668 177.584 0.009 0.000 1.171 364 A CA 1.792 53.834 52.037 0.009 0.000 0.640 364 A CB -1.034 17.973 19.000 0.011 0.000 0.811 364 A HN 0.683 nan 8.150 nan 0.000 0.451 365 E N -0.645 119.560 120.200 0.007 0.000 2.152 365 E HA -0.118 4.232 4.350 0.000 0.000 0.192 365 E C 1.661 178.259 176.600 -0.004 0.000 0.983 365 E CA 0.855 57.260 56.400 0.008 0.000 0.818 365 E CB -0.038 29.670 29.700 0.013 0.000 0.758 365 E HN 0.562 nan 8.360 nan 0.000 0.467 366 I N 1.050 121.600 120.570 -0.033 0.000 2.333 366 I HA -0.168 4.002 4.170 0.000 0.000 0.246 366 I C 2.167 178.303 176.117 0.031 0.000 1.106 366 I CA 1.034 62.285 61.300 -0.082 0.000 1.411 366 I CB -0.889 36.932 38.000 -0.298 0.000 1.082 366 I HN 0.040 nan 8.210 nan 0.000 0.420 367 K N 0.665 121.082 120.400 0.030 0.000 2.074 367 K HA -0.261 4.059 4.320 0.000 0.000 0.209 367 K C 2.028 178.694 176.600 0.109 0.000 1.048 367 K CA 1.801 58.136 56.287 0.080 0.000 0.926 367 K CB -0.113 32.403 32.500 0.026 0.000 0.713 367 K HN 0.143 nan 8.250 nan 0.000 0.444 368 E N 1.414 121.653 120.200 0.065 0.000 2.077 368 E HA -0.216 4.135 4.350 0.000 0.000 0.193 368 E C 1.774 178.422 176.600 0.081 0.000 0.989 368 E CA 1.531 57.967 56.400 0.060 0.000 0.800 368 E CB -0.015 29.706 29.700 0.034 0.000 0.746 368 E HN 0.184 nan 8.360 nan 0.000 0.452 369 E N -1.035 119.206 120.200 0.069 0.000 2.106 369 E HA -0.144 4.207 4.350 0.000 0.000 0.192 369 E C 1.659 178.323 176.600 0.106 0.000 0.984 369 E CA 1.149 57.596 56.400 0.078 0.000 0.806 369 E CB -0.366 29.309 29.700 -0.041 0.000 0.750 369 E HN 0.476 nan 8.360 nan 0.000 0.458 370 Y N -0.177 120.174 120.300 0.085 0.000 2.293 370 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 370 Y C 2.508 178.475 175.900 0.113 0.000 1.137 370 Y CA 1.421 59.581 58.100 0.099 0.000 1.202 370 Y CB 0.045 38.542 38.460 0.062 0.000 0.990 370 Y HN -0.027 nan 8.280 nan 0.000 0.537 371 R N 0.279 120.917 120.500 0.230 0.000 2.066 371 R HA -0.130 4.211 4.340 0.000 0.000 0.232 371 R C 2.287 178.645 176.300 0.097 0.000 1.131 371 R CA 1.004 57.193 56.100 0.149 0.000 0.955 371 R CB 0.023 30.384 30.300 0.101 0.000 0.851 371 R HN 0.173 nan 8.270 nan 0.000 0.432 372 R N -0.207 120.327 120.500 0.057 0.000 2.070 372 R HA -0.141 4.199 4.340 0.000 0.000 0.233 372 R C 2.081 178.297 176.300 -0.141 0.000 1.137 372 R CA 1.835 57.892 56.100 -0.071 0.000 0.945 372 R CB -0.939 29.267 30.300 -0.156 0.000 0.845 372 R HN 0.484 nan 8.270 nan 0.000 0.430 373 H N 0.002 119.045 119.070 -0.044 0.000 2.502 373 H HA 0.105 4.661 4.556 0.000 0.000 0.283 373 H C 1.804 177.068 175.328 -0.106 0.000 1.015 373 H CA 0.576 56.557 56.048 -0.111 0.000 1.298 373 H CB -0.024 29.647 29.762 -0.153 0.000 1.411 373 H HN 0.223 nan 8.280 nan 0.000 0.556 374 N N 0.217 119.008 118.700 0.151 0.000 2.270 374 N HA -0.086 4.654 4.740 0.000 0.000 0.181 374 N C 1.591 177.181 175.510 0.132 0.000 1.016 374 N CA 0.948 54.139 53.050 0.235 0.000 0.870 374 N CB 0.187 38.850 38.487 0.294 0.000 0.979 374 N HN 0.340 nan 8.380 nan 0.000 0.431 375 I N 0.847 121.448 120.570 0.052 0.000 2.233 375 I HA -0.188 3.982 4.170 0.000 0.000 0.243 375 I C 2.673 178.747 176.117 -0.072 0.000 1.093 375 I CA 0.725 62.029 61.300 0.006 0.000 1.380 375 I CB -0.193 37.802 38.000 -0.009 0.000 1.067 375 I HN 0.032 nan 8.210 nan 0.000 0.413 376 R N 0.969 121.392 120.500 -0.129 0.000 2.096 376 R HA -0.162 4.179 4.340 0.000 0.000 0.235 376 R C 1.919 178.098 176.300 -0.202 0.000 1.127 376 R CA 1.703 57.703 56.100 -0.166 0.000 0.968 376 R CB -0.031 30.140 30.300 -0.215 0.000 0.861 376 R HN 0.427 nan 8.270 nan 0.000 0.440 377 N N -0.960 117.518 118.700 -0.371 0.000 2.428 377 N HA -0.020 4.720 4.740 0.000 0.000 0.181 377 N C 0.390 175.552 175.510 -0.581 0.000 1.028 377 N CA 0.917 53.550 53.050 -0.695 0.000 0.877 377 N CB 0.277 37.744 38.487 -1.700 0.000 1.064 377 N HN 0.137 nan 8.380 nan 0.000 0.434 378 F N 0.874 120.863 119.950 0.066 0.000 2.764 378 F HA 0.320 4.848 4.527 0.000 0.000 0.310 378 F C 1.010 176.891 175.800 0.135 0.000 1.124 378 F CA -0.934 57.154 58.000 0.148 0.000 1.252 378 F CB -0.267 38.848 39.000 0.192 0.000 1.010 378 F HN -0.186 nan 8.300 nan 0.000 0.518 379 S N -0.048 115.700 115.700 0.079 0.000 2.713 379 S HA 0.692 5.163 4.470 0.000 0.000 0.277 379 S C 1.604 175.888 174.600 -0.527 0.000 1.168 379 S CA -0.143 57.974 58.200 -0.138 0.000 0.994 379 S CB 1.414 64.565 63.200 -0.082 0.000 1.054 379 S HN 0.126 nan 8.310 nan 0.000 0.555 380 A N 0.591 122.812 122.820 -0.999 0.000 1.948 380 A HA 0.113 4.434 4.320 0.000 0.000 0.220 380 A C 1.928 179.233 177.584 -0.464 0.000 1.177 380 A CA 1.666 53.045 52.037 -1.096 0.000 0.636 380 A CB -1.631 16.804 19.000 -0.942 0.000 0.815 380 A HN 1.231 nan 8.150 nan 0.000 0.449 381 G N -0.574 108.051 108.800 -0.292 0.000 3.314 381 G HA2 0.414 4.374 3.960 0.000 0.000 0.238 381 G HA3 0.414 4.374 3.960 0.000 0.000 0.238 381 G C 0.627 175.448 174.900 -0.131 0.000 1.184 381 G CA 0.407 45.405 45.100 -0.169 0.000 0.806 381 G HN 0.719 nan 8.290 nan 0.000 0.536 382 G N -0.045 108.675 108.800 -0.133 0.000 2.442 382 G HA2 0.338 4.298 3.960 0.000 0.000 0.249 382 G HA3 0.338 4.298 3.960 0.000 0.000 0.249 382 G C 1.305 176.180 174.900 -0.041 0.000 1.263 382 G CA 0.210 45.259 45.100 -0.086 0.000 0.846 382 G HN 0.509 nan 8.290 nan 0.000 0.555 383 V N 0.420 120.307 119.914 -0.045 0.000 2.568 383 V HA -0.111 4.010 4.120 0.000 0.000 0.253 383 V C 1.962 178.032 176.094 -0.041 0.000 1.072 383 V CA 1.443 63.714 62.300 -0.049 0.000 1.084 383 V CB -0.945 30.836 31.823 -0.069 0.000 0.676 383 V HN 0.520 nan 8.190 nan 0.000 0.469 384 F N 1.046 120.936 119.950 -0.100 0.000 2.188 384 F HA 0.183 4.710 4.527 0.000 0.000 0.289 384 F C 2.515 178.442 175.800 0.210 0.000 1.082 384 F CA 1.579 59.600 58.000 0.034 0.000 1.282 384 F CB -0.566 38.352 39.000 -0.137 0.000 1.060 384 F HN 0.193 nan 8.300 nan 0.000 0.493 385 E N 0.593 121.012 120.200 0.365 0.000 2.160 385 E HA -0.229 4.122 4.350 0.000 0.000 0.195 385 E C 1.972 178.650 176.600 0.129 0.000 0.991 385 E CA 1.489 58.076 56.400 0.311 0.000 0.810 385 E CB -0.335 29.536 29.700 0.285 0.000 0.742 385 E HN 0.429 nan 8.360 nan 0.000 0.466 386 Q N -0.205 119.620 119.800 0.041 0.000 2.112 386 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 386 Q C 1.446 177.419 176.000 -0.045 0.000 0.987 386 Q CA 1.749 57.536 55.803 -0.025 0.000 0.858 386 Q CB -0.106 28.603 28.738 -0.050 0.000 0.905 386 Q HN 0.373 nan 8.270 nan 0.000 0.420 387 D N -0.090 120.285 120.400 -0.041 0.000 2.289 387 D HA -0.078 4.562 4.640 0.000 0.000 0.207 387 D C 1.193 177.350 176.300 -0.238 0.000 0.966 387 D CA 0.582 54.502 54.000 -0.135 0.000 0.868 387 D CB -0.100 40.596 40.800 -0.173 0.000 0.943 387 D HN 0.203 nan 8.370 nan 0.000 0.514 388 D N 0.434 120.710 120.400 -0.205 0.000 2.084 388 D HA -0.090 4.550 4.640 0.000 0.000 0.196 388 D C 2.116 177.893 176.300 -0.873 0.000 0.985 388 D CA 1.267 54.926 54.000 -0.569 0.000 0.826 388 D CB -0.288 40.262 40.800 -0.416 0.000 0.978 388 D HN 0.259 nan 8.370 nan 0.000 0.456 389 G N 0.697 109.260 108.800 -0.395 0.000 2.484 389 G HA2 -0.233 3.728 3.960 0.000 0.000 0.218 389 G HA3 -0.233 3.728 3.960 0.000 0.000 0.218 389 G C 1.552 176.405 174.900 -0.079 0.000 1.130 389 G CA 0.577 45.609 45.100 -0.113 0.000 0.784 389 G HN 0.205 nan 8.290 nan 0.000 0.543 390 E N 1.234 121.351 120.200 -0.139 0.000 2.106 390 E HA -0.072 4.279 4.350 0.000 0.000 0.192 390 E C 2.114 178.632 176.600 -0.137 0.000 0.984 390 E CA 1.484 57.819 56.400 -0.108 0.000 0.806 390 E CB -0.455 29.178 29.700 -0.112 0.000 0.750 390 E HN 0.580 nan 8.360 nan 0.000 0.458 391 N N -0.788 117.768 118.700 -0.240 0.000 2.080 391 N HA -0.134 4.606 4.740 0.000 0.000 0.189 391 N C 1.306 176.737 175.510 -0.131 0.000 1.036 391 N CA 1.273 54.186 53.050 -0.229 0.000 0.846 391 N CB -0.240 38.050 38.487 -0.328 0.000 1.015 391 N HN 0.252 nan 8.380 nan 0.000 0.423 392 W N 1.097 122.276 121.300 -0.201 0.000 2.374 392 W HA -0.013 4.647 4.660 0.000 0.000 0.288 392 W C 2.044 178.413 176.519 -0.249 0.000 1.218 392 W CA 0.199 57.361 57.345 -0.305 0.000 1.245 392 W CB -1.233 28.110 29.460 -0.196 0.000 1.126 392 W HN -0.075 nan 8.180 nan 0.000 0.545 393 V N 0.768 120.727 119.914 0.076 0.000 2.287 393 V HA -0.274 3.846 4.120 0.000 0.000 0.248 393 V C 2.412 178.489 176.094 -0.029 0.000 1.053 393 V CA 2.079 64.398 62.300 0.032 0.000 1.027 393 V CB -0.664 31.182 31.823 0.038 0.000 0.646 393 V HN -0.001 nan 8.190 nan 0.000 0.447 394 E N -0.225 119.942 120.200 -0.055 0.000 2.150 394 E HA -0.115 4.235 4.350 0.000 0.000 0.193 394 E C 2.112 178.648 176.600 -0.106 0.000 0.985 394 E CA 1.104 57.462 56.400 -0.071 0.000 0.814 394 E CB -0.270 29.385 29.700 -0.074 0.000 0.752 394 E HN 0.594 nan 8.360 nan 0.000 0.466 395 I N 0.745 121.208 120.570 -0.179 0.000 2.142 395 I HA -0.310 3.860 4.170 0.000 0.000 0.240 395 I C 2.640 178.619 176.117 -0.230 0.000 1.078 395 I CA 1.248 62.377 61.300 -0.285 0.000 1.343 395 I CB -0.236 37.401 38.000 -0.606 0.000 1.046 395 I HN 0.069 nan 8.210 nan 0.000 0.405 396 Q N 1.238 120.904 119.800 -0.222 0.000 2.170 396 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 396 Q C 1.985 177.971 176.000 -0.022 0.000 0.976 396 Q CA 1.722 57.479 55.803 -0.078 0.000 0.858 396 Q CB -0.122 28.596 28.738 -0.033 0.000 0.907 396 Q HN 0.213 nan 8.270 nan 0.000 0.433 397 K N -0.654 119.727 120.400 -0.032 0.000 2.026 397 K HA -0.060 4.260 4.320 0.000 0.000 0.208 397 K C 1.877 178.473 176.600 -0.007 0.000 1.048 397 K CA 1.931 58.212 56.287 -0.011 0.000 0.929 397 K CB -1.082 31.410 32.500 -0.014 0.000 0.713 397 K HN 0.267 nan 8.250 nan 0.000 0.439 398 G N 0.607 109.391 108.800 -0.025 0.000 2.432 398 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 398 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 398 G C 1.334 176.236 174.900 0.004 0.000 1.135 398 G CA 0.860 45.950 45.100 -0.017 0.000 0.767 398 G HN 0.328 nan 8.290 nan 0.000 0.550 399 L N -0.150 121.080 121.223 0.013 0.000 2.610 399 L HA 0.124 4.465 4.340 0.000 0.000 0.232 399 L C 2.814 179.720 176.870 0.060 0.000 1.149 399 L CA -0.017 54.851 54.840 0.048 0.000 0.872 399 L CB -0.110 42.001 42.059 0.087 0.000 0.992 399 L HN 0.187 nan 8.230 nan 0.000 0.447 400 R N 0.134 120.664 120.500 0.049 0.000 2.148 400 R HA -0.001 4.339 4.340 0.000 0.000 0.223 400 R C 1.292 177.634 176.300 0.071 0.000 1.088 400 R CA 0.589 56.723 56.100 0.058 0.000 0.985 400 R CB -0.250 30.076 30.300 0.044 0.000 0.880 400 R HN 0.319 nan 8.270 nan 0.000 0.451 401 G N -0.757 108.081 108.800 0.064 0.000 2.606 401 G HA2 -0.084 3.876 3.960 0.000 0.000 0.252 401 G HA3 -0.084 3.876 3.960 0.000 0.000 0.252 401 G C -0.050 174.921 174.900 0.118 0.000 1.206 401 G CA -0.406 44.745 45.100 0.086 0.000 0.861 401 G HN 0.165 nan 8.290 nan 0.000 0.561 402 Y N 0.509 120.823 120.300 0.024 0.000 2.206 402 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 402 Y C 2.517 178.432 175.900 0.024 0.000 1.123 402 Y CA 1.783 59.898 58.100 0.025 0.000 1.142 402 Y CB 0.157 38.628 38.460 0.019 0.000 1.006 402 Y HN 0.333 nan 8.280 nan 0.000 0.518 403 K N 0.650 120.977 120.400 -0.123 0.000 2.148 403 K HA 0.001 4.321 4.320 0.000 0.000 0.204 403 K C 2.178 178.685 176.600 -0.156 0.000 1.050 403 K CA 1.055 57.215 56.287 -0.211 0.000 0.942 403 K CB -0.966 31.511 32.500 -0.039 0.000 0.724 403 K HN 0.428 nan 8.250 nan 0.000 0.446 404 A N 1.396 124.170 122.820 -0.078 0.000 2.172 404 A HA -0.089 4.231 4.320 0.000 0.000 0.216 404 A C 1.674 179.231 177.584 -0.044 0.000 1.154 404 A CA 1.131 53.141 52.037 -0.044 0.000 0.701 404 A CB -0.112 18.883 19.000 -0.010 0.000 0.789 404 A HN 0.228 nan 8.150 nan 0.000 0.465 405 K N -0.378 119.970 120.400 -0.087 0.000 2.374 405 K HA 0.045 4.366 4.320 0.000 0.000 0.202 405 K C 1.705 178.229 176.600 -0.126 0.000 1.040 405 K CA 0.718 56.966 56.287 -0.064 0.000 1.085 405 K CB 0.393 32.885 32.500 -0.013 0.000 0.873 405 K HN 0.552 nan 8.250 nan 0.000 0.539 406 S N 0.280 115.844 115.700 -0.228 0.000 2.446 406 S HA 0.010 4.480 4.470 0.000 0.000 0.225 406 S C 0.758 175.284 174.600 -0.124 0.000 1.016 406 S CA 0.189 58.239 58.200 -0.250 0.000 0.943 406 S CB 0.109 63.067 63.200 -0.403 0.000 0.786 406 S HN 0.123 nan 8.310 nan 0.000 0.508 407 Q N 2.017 121.763 119.800 -0.091 0.000 2.353 407 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 407 Q C -2.874 173.103 176.000 -0.039 0.000 1.045 407 Q CA -2.538 53.232 55.803 -0.055 0.000 0.811 407 Q CB 2.041 30.751 28.738 -0.047 0.000 1.305 407 Q HN 0.259 nan 8.270 nan 0.000 0.447 408 P HA 0.060 nan 4.420 nan 0.000 0.269 408 P C -0.655 176.628 177.300 -0.028 0.000 1.209 408 P CA 0.079 63.158 63.100 -0.034 0.000 0.776 408 P CB 0.737 32.416 31.700 -0.035 0.000 0.876 409 L N 1.914 123.120 121.223 -0.029 0.000 2.375 409 L HA 0.307 4.648 4.340 0.000 0.000 0.271 409 L C 1.089 177.945 176.870 -0.025 0.000 1.107 409 L CA -0.670 54.160 54.840 -0.016 0.000 0.806 409 L CB 0.137 42.199 42.059 0.004 0.000 1.146 409 L HN 0.371 nan 8.230 nan 0.000 0.447 410 N N 1.281 119.977 118.700 -0.007 0.000 2.470 410 N HA 0.416 5.156 4.740 0.000 0.000 0.268 410 N C -0.524 174.986 175.510 0.001 0.000 1.136 410 N CA -0.003 53.045 53.050 -0.003 0.000 0.961 410 N CB 0.902 39.394 38.487 0.008 0.000 1.067 410 N HN 0.711 nan 8.380 nan 0.000 0.468 411 A N 3.628 126.443 122.820 -0.009 0.000 3.355 411 A HA 0.219 4.539 4.320 0.000 0.000 0.290 411 A C -0.013 177.571 177.584 -0.000 0.000 0.973 411 A CA -0.466 51.573 52.037 0.003 0.000 0.933 411 A CB 0.215 19.211 19.000 -0.006 0.000 1.138 411 A HN 0.825 nan 8.150 nan 0.000 0.490 412 Q N 0.174 119.970 119.800 -0.006 0.000 2.189 412 Q HA 0.301 4.641 4.340 0.000 0.000 0.223 412 Q C 0.114 176.103 176.000 -0.019 0.000 0.828 412 Q CA -0.085 55.712 55.803 -0.011 0.000 0.967 412 Q CB 0.517 29.250 28.738 -0.010 0.000 1.139 412 Q HN 0.726 nan 8.270 nan 0.000 0.497 413 M N 0.641 120.222 119.600 -0.032 0.000 2.269 413 M HA 0.042 4.522 4.480 0.000 0.000 0.350 413 M C 0.815 177.102 176.300 -0.021 0.000 1.429 413 M CA 1.009 56.278 55.300 -0.052 0.000 1.063 413 M CB 0.291 32.822 32.600 -0.116 0.000 1.841 413 M HN 0.516 nan 8.290 nan 0.000 0.455 414 G N 3.687 112.487 108.800 -0.001 0.000 2.225 414 G HA2 -0.261 3.700 3.960 0.000 0.000 0.267 414 G HA3 -0.261 3.700 3.960 0.000 0.000 0.267 414 G C -0.274 174.629 174.900 0.005 0.000 1.024 414 G CA -0.248 44.864 45.100 0.019 0.000 0.784 414 G HN 0.638 nan 8.290 nan 0.000 0.507 415 L N 0.445 121.666 121.223 -0.003 0.000 2.500 415 L HA 0.497 4.837 4.340 0.000 0.000 0.272 415 L C 1.592 178.459 176.870 -0.004 0.000 1.149 415 L CA 1.875 56.711 54.840 -0.008 0.000 0.897 415 L CB 0.309 42.363 42.059 -0.009 0.000 1.178 415 L HN 1.438 nan 8.230 nan 0.000 0.473 416 G N 3.940 112.736 108.800 -0.006 0.000 2.153 416 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 416 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 416 G C 1.025 175.929 174.900 0.008 0.000 0.994 416 G CA 0.623 45.722 45.100 -0.002 0.000 0.698 416 G HN 0.671 nan 8.290 nan 0.000 0.521 417 R N -0.307 120.201 120.500 0.013 0.000 2.432 417 R HA 0.287 4.627 4.340 0.000 0.000 0.260 417 R C 0.333 176.657 176.300 0.041 0.000 0.935 417 R CA 0.319 56.434 56.100 0.025 0.000 1.080 417 R CB 0.605 30.922 30.300 0.027 0.000 1.155 417 R HN 0.284 nan 8.270 nan 0.000 0.531 418 S N 1.594 117.315 115.700 0.034 0.000 2.475 418 S HA 0.298 4.768 4.470 0.000 0.000 0.298 418 S C -0.525 174.111 174.600 0.059 0.000 1.119 418 S CA -0.747 57.482 58.200 0.048 0.000 1.085 418 S CB 1.600 64.812 63.200 0.020 0.000 1.028 418 S HN 0.177 nan 8.310 nan 0.000 0.489 419 Q N -0.174 119.683 119.800 0.095 0.000 2.456 419 Q HA 0.509 4.849 4.340 0.000 0.000 0.284 419 Q C -0.180 175.905 176.000 0.143 0.000 1.061 419 Q CA -1.036 54.827 55.803 0.100 0.000 0.799 419 Q CB 0.875 29.666 28.738 0.088 0.000 1.445 419 Q HN 0.547 nan 8.270 nan 0.000 0.411 420 T N -3.033 111.599 114.554 0.129 0.000 3.169 420 T HA 0.229 4.580 4.350 0.000 0.000 0.250 420 T C 0.747 175.545 174.700 0.163 0.000 1.111 420 T CA 0.334 62.528 62.100 0.156 0.000 1.010 420 T CB -0.186 68.758 68.868 0.126 0.000 0.984 420 T HN 0.692 nan 8.240 nan 0.000 0.537 421 G N 0.795 109.686 108.800 0.150 0.000 4.190 421 G HA2 0.408 4.368 3.960 0.000 0.000 0.328 421 G HA3 0.408 4.368 3.960 0.000 0.000 0.328 421 G C -1.019 173.972 174.900 0.153 0.000 1.364 421 G CA -0.610 44.566 45.100 0.127 0.000 1.259 421 G HN 0.634 nan 8.290 nan 0.000 0.525 422 H N 2.145 121.292 119.070 0.129 0.000 2.481 422 H HA 0.409 4.966 4.556 0.000 0.000 0.333 422 H C -1.096 174.278 175.328 0.076 0.000 1.066 422 H CA -1.707 54.425 56.048 0.141 0.000 1.209 422 H CB 2.775 32.694 29.762 0.262 0.000 1.445 422 H HN 0.153 nan 8.280 nan 0.000 0.488 423 P HA -0.146 nan 4.420 nan 0.000 0.217 423 P C 0.331 177.633 177.300 0.003 0.000 1.150 423 P CA 1.181 64.280 63.100 -0.002 0.000 0.832 423 P CB 0.640 32.289 31.700 -0.085 0.000 0.787 424 D N -1.373 119.051 120.400 0.040 0.000 2.301 424 D HA 0.097 4.737 4.640 0.000 0.000 0.206 424 D C 0.307 176.223 176.300 -0.640 0.000 0.979 424 D CA 0.639 54.376 54.000 -0.439 0.000 0.874 424 D CB 0.121 40.417 40.800 -0.840 0.000 0.968 424 D HN 0.248 nan 8.370 nan 0.000 0.510 425 F N 1.222 121.297 119.950 0.208 0.000 2.547 425 F HA 0.373 4.900 4.527 0.000 0.000 0.316 425 F C -2.232 173.665 175.800 0.161 0.000 1.121 425 F CA -2.358 55.710 58.000 0.114 0.000 0.911 425 F CB 2.309 41.445 39.000 0.228 0.000 1.179 425 F HN -0.302 nan 8.300 nan 0.000 0.443 426 P HA 0.523 nan 4.420 nan 0.000 0.279 426 P C 0.171 177.672 177.300 0.334 0.000 1.252 426 P CA 0.052 63.270 63.100 0.197 0.000 0.811 426 P CB 1.688 33.408 31.700 0.034 0.000 1.035 427 G N 1.580 110.579 108.800 0.332 0.000 2.698 427 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 427 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 427 G C -0.408 174.733 174.900 0.402 0.000 1.345 427 G CA -0.543 44.828 45.100 0.451 0.000 0.871 427 G HN 0.736 nan 8.290 nan 0.000 0.540 428 N N 0.191 119.092 118.700 0.335 0.000 2.498 428 N HA 0.373 5.113 4.740 0.000 0.000 0.277 428 N C 0.178 175.800 175.510 0.186 0.000 1.208 428 N CA 0.242 53.398 53.050 0.176 0.000 1.029 428 N CB 0.073 38.581 38.487 0.034 0.000 1.403 428 N HN 0.695 nan 8.380 nan 0.000 0.500 429 V N 1.450 121.507 119.914 0.239 0.000 2.532 429 V HA 0.839 4.959 4.120 0.000 0.000 0.295 429 V C 1.077 177.247 176.094 0.126 0.000 1.041 429 V CA -0.393 62.028 62.300 0.202 0.000 0.926 429 V CB 1.263 33.249 31.823 0.272 0.000 0.992 429 V HN 0.643 nan 8.190 nan 0.000 0.457 430 G N 1.783 110.599 108.800 0.026 0.000 2.947 430 G HA2 0.448 4.408 3.960 0.000 0.000 0.293 430 G HA3 0.448 4.408 3.960 0.000 0.000 0.293 430 G C -1.744 173.157 174.900 0.003 0.000 1.243 430 G CA -0.609 44.520 45.100 0.047 0.000 0.802 430 G HN 0.392 nan 8.290 nan 0.000 0.560 431 Y N 0.044 120.283 120.300 -0.103 0.000 2.336 431 Y HA 0.359 4.910 4.550 0.000 0.000 0.331 431 Y C 1.565 177.321 175.900 -0.239 0.000 1.211 431 Y CA -0.016 57.999 58.100 -0.141 0.000 1.346 431 Y CB 1.727 40.155 38.460 -0.054 0.000 1.271 431 Y HN 0.249 nan 8.280 nan 0.000 0.538 432 V N 6.174 125.530 119.914 -0.930 0.000 2.427 432 V HA -0.233 3.887 4.120 0.000 0.000 0.248 432 V C 0.033 175.695 176.094 -0.720 0.000 1.051 432 V CA 1.449 63.201 62.300 -0.913 0.000 1.048 432 V CB -0.640 30.561 31.823 -1.036 0.000 0.666 432 V HN 0.670 nan 8.190 nan 0.000 0.456 433 Y N 1.287 121.132 120.300 -0.758 0.000 2.632 433 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 433 Y C 0.350 176.121 175.900 -0.215 0.000 1.237 433 Y CA -0.218 57.674 58.100 -0.348 0.000 1.595 433 Y CB -0.440 37.902 38.460 -0.196 0.000 1.508 433 Y HN 0.302 nan 8.280 nan 0.000 0.480 434 A N 1.245 124.037 122.820 -0.047 0.000 2.588 434 A HA 0.759 5.079 4.320 0.000 0.000 0.290 434 A C -0.321 177.245 177.584 -0.029 0.000 1.136 434 A CA -0.934 51.081 52.037 -0.038 0.000 0.681 434 A CB 1.253 20.241 19.000 -0.020 0.000 1.282 434 A HN 0.483 nan 8.150 nan 0.000 0.421 435 E N -0.349 119.839 120.200 -0.020 0.000 3.157 435 E HA 0.121 4.472 4.350 0.000 0.000 0.203 435 E C 0.239 176.835 176.600 -0.007 0.000 0.982 435 E CA -0.122 56.282 56.400 0.006 0.000 1.217 435 E CB 0.981 30.697 29.700 0.027 0.000 1.123 435 E HN 0.640 nan 8.360 nan 0.000 0.457 436 E N 1.354 121.533 120.200 -0.035 0.000 2.047 436 E HA -0.107 4.243 4.350 0.000 0.000 0.191 436 E C 1.898 178.444 176.600 -0.090 0.000 0.987 436 E CA 1.644 58.008 56.400 -0.059 0.000 0.799 436 E CB -0.015 29.643 29.700 -0.070 0.000 0.752 436 E HN 0.294 nan 8.360 nan 0.000 0.449 437 A N 0.839 123.597 122.820 -0.104 0.000 1.933 437 A HA -0.035 4.285 4.320 0.000 0.000 0.218 437 A C 2.429 179.956 177.584 -0.094 0.000 1.175 437 A CA 2.038 53.995 52.037 -0.134 0.000 0.628 437 A CB -1.021 17.916 19.000 -0.106 0.000 0.814 437 A HN 0.379 nan 8.150 nan 0.000 0.444 438 A N -0.034 122.767 122.820 -0.032 0.000 1.883 438 A HA -0.200 4.120 4.320 0.000 0.000 0.217 438 A C 2.251 179.874 177.584 0.065 0.000 1.186 438 A CA 1.644 53.684 52.037 0.005 0.000 0.624 438 A CB -0.518 18.549 19.000 0.112 0.000 0.822 438 A HN 0.547 nan 8.150 nan 0.000 0.444 439 R N -1.035 119.512 120.500 0.079 0.000 2.096 439 R HA -0.113 4.227 4.340 0.000 0.000 0.235 439 R C 2.353 178.681 176.300 0.046 0.000 1.127 439 R CA 1.125 57.282 56.100 0.097 0.000 0.968 439 R CB -0.611 29.706 30.300 0.027 0.000 0.861 439 R HN 0.553 nan 8.270 nan 0.000 0.440 440 G N 0.652 109.418 108.800 -0.057 0.000 2.422 440 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 440 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 440 G C 1.383 176.184 174.900 -0.164 0.000 1.140 440 G CA 0.327 45.354 45.100 -0.121 0.000 0.775 440 G HN 0.176 nan 8.290 nan 0.000 0.545 441 M N -0.799 118.682 119.600 -0.198 0.000 2.099 441 M HA 0.012 4.493 4.480 0.000 0.000 0.262 441 M C 2.342 178.509 176.300 -0.222 0.000 1.067 441 M CA 1.320 56.454 55.300 -0.278 0.000 1.124 441 M CB -0.077 32.344 32.600 -0.299 0.000 1.353 441 M HN 0.383 nan 8.290 nan 0.000 0.410 442 Y N -1.607 118.680 120.300 -0.022 0.000 2.314 442 Y HA -0.243 4.307 4.550 0.000 0.000 0.293 442 Y C 2.404 178.347 175.900 0.073 0.000 1.129 442 Y CA 1.520 59.616 58.100 -0.006 0.000 1.201 442 Y CB -0.513 37.884 38.460 -0.105 0.000 0.999 442 Y HN 0.433 nan 8.280 nan 0.000 0.541 443 H N -1.067 118.048 119.070 0.074 0.000 2.326 443 H HA -0.198 4.358 4.556 0.000 0.000 0.301 443 H C 2.204 177.480 175.328 -0.087 0.000 1.081 443 H CA 2.277 58.325 56.048 -0.000 0.000 1.334 443 H CB -0.223 29.515 29.762 -0.041 0.000 1.385 443 H HN 0.354 nan 8.280 nan 0.000 0.504 444 H N -1.262 117.654 119.070 -0.258 0.000 2.353 444 H HA -0.159 4.398 4.556 0.000 0.000 0.300 444 H C 2.093 177.128 175.328 -0.488 0.000 1.090 444 H CA 2.000 57.727 56.048 -0.535 0.000 1.327 444 H CB -0.553 28.675 29.762 -0.890 0.000 1.383 444 H HN 0.566 nan 8.280 nan 0.000 0.508 445 W N 0.707 121.727 121.300 -0.467 0.000 2.333 445 W HA -0.304 4.356 4.660 0.000 0.000 0.316 445 W C 2.494 178.878 176.519 -0.226 0.000 1.215 445 W CA 2.226 59.465 57.345 -0.176 0.000 1.278 445 W CB -0.400 29.102 29.460 0.070 0.000 1.154 445 W HN 0.258 nan 8.180 nan 0.000 0.486 446 M N 1.065 120.669 119.600 0.007 0.000 2.106 446 M HA -0.240 4.241 4.480 0.000 0.000 0.259 446 M C 1.938 177.980 176.300 -0.430 0.000 1.068 446 M CA 2.039 57.211 55.300 -0.215 0.000 1.100 446 M CB -0.847 31.720 32.600 -0.055 0.000 1.351 446 M HN 0.148 nan 8.290 nan 0.000 0.404 447 R N -0.443 119.761 120.500 -0.493 0.000 2.066 447 R HA -0.091 4.249 4.340 0.000 0.000 0.232 447 R C 2.341 178.343 176.300 -0.497 0.000 1.131 447 R CA 1.714 57.525 56.100 -0.482 0.000 0.955 447 R CB -0.328 29.676 30.300 -0.494 0.000 0.851 447 R HN 0.439 nan 8.270 nan 0.000 0.432 448 M N -0.095 119.132 119.600 -0.622 0.000 2.144 448 M HA -0.189 4.291 4.480 0.000 0.000 0.260 448 M C 2.163 178.160 176.300 -0.505 0.000 1.067 448 M CA 1.548 56.514 55.300 -0.557 0.000 1.095 448 M CB -0.358 31.948 32.600 -0.490 0.000 1.365 448 M HN 0.187 nan 8.290 nan 0.000 0.406 449 M N -0.607 118.620 119.600 -0.621 0.000 2.288 449 M HA -0.049 4.431 4.480 0.000 0.000 0.266 449 M C 2.224 178.272 176.300 -0.419 0.000 1.072 449 M CA 1.483 56.413 55.300 -0.616 0.000 1.132 449 M CB -1.015 30.988 32.600 -0.994 0.000 1.386 449 M HN 0.340 nan 8.290 nan 0.000 0.432 450 S N -1.118 114.361 115.700 -0.368 0.000 2.492 450 S HA 0.135 4.605 4.470 0.000 0.000 0.218 450 S C 0.466 174.944 174.600 -0.203 0.000 1.016 450 S CA -0.276 57.778 58.200 -0.243 0.000 0.916 450 S CB 0.003 63.081 63.200 -0.204 0.000 0.791 450 S HN 0.431 nan 8.310 nan 0.000 0.513 451 E N 2.729 122.782 120.200 -0.246 0.000 2.113 451 E HA 0.280 4.630 4.350 0.000 0.000 0.273 451 E C -2.117 174.335 176.600 -0.246 0.000 0.924 451 E CA -2.339 53.933 56.400 -0.213 0.000 0.764 451 E CB 1.635 31.210 29.700 -0.209 0.000 1.104 451 E HN 0.200 nan 8.360 nan 0.000 0.406 452 P HA -0.026 nan 4.420 nan 0.000 0.235 452 P C 0.283 177.466 177.300 -0.195 0.000 1.177 452 P CA 0.372 63.363 63.100 -0.181 0.000 0.785 452 P CB 0.630 32.264 31.700 -0.111 0.000 0.885 453 S N -1.308 114.285 115.700 -0.177 0.000 2.578 453 S HA 0.348 4.818 4.470 0.000 0.000 0.301 453 S C -0.059 174.452 174.600 -0.148 0.000 1.091 453 S CA -0.713 57.421 58.200 -0.111 0.000 1.032 453 S CB 0.541 63.728 63.200 -0.021 0.000 1.064 453 S HN -0.004 nan 8.310 nan 0.000 0.508 454 W N 2.436 123.752 121.300 0.027 0.000 3.047 454 W HA 0.201 4.861 4.660 0.000 0.000 0.250 454 W C 2.234 178.767 176.519 0.023 0.000 1.314 454 W CA 0.291 57.662 57.345 0.043 0.000 1.540 454 W CB -0.055 29.433 29.460 0.047 0.000 1.127 454 W HN 0.895 nan 8.180 nan 0.000 0.679 455 A N 0.003 122.941 122.820 0.196 0.000 1.930 455 A HA -0.198 4.122 4.320 0.000 0.000 0.217 455 A C 1.964 179.602 177.584 0.090 0.000 1.175 455 A CA 2.286 54.394 52.037 0.119 0.000 0.627 455 A CB -1.079 17.965 19.000 0.074 0.000 0.815 455 A HN 0.262 nan 8.150 nan 0.000 0.443 456 T N -3.333 111.261 114.554 0.065 0.000 3.044 456 T HA 0.325 4.675 4.350 0.000 0.000 0.250 456 T C 1.509 176.257 174.700 0.079 0.000 1.081 456 T CA 0.572 62.700 62.100 0.047 0.000 1.040 456 T CB -0.028 68.842 68.868 0.004 0.000 0.962 456 T HN 0.223 nan 8.240 nan 0.000 0.506 457 L N 0.573 121.865 121.223 0.114 0.000 2.408 457 L HA 0.304 4.645 4.340 0.000 0.000 0.215 457 L C 1.163 178.290 176.870 0.428 0.000 1.081 457 L CA -0.230 54.741 54.840 0.218 0.000 0.840 457 L CB -0.054 41.968 42.059 -0.062 0.000 1.002 457 L HN 0.293 nan 8.230 nan 0.000 0.468 458 K N 1.103 121.687 120.400 0.306 0.000 2.494 458 K HA 0.103 4.423 4.320 0.000 0.000 0.273 458 K C -2.320 174.025 176.600 -0.425 0.000 0.970 458 K CA -1.153 55.120 56.287 -0.024 0.000 0.963 458 K CB -0.603 31.903 32.500 0.010 0.000 0.913 458 K HN -0.173 nan 8.250 nan 0.000 0.502 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.590 63.100 -0.849 0.000 0.800 459 P CB 0.000 31.261 31.700 -0.732 0.000 0.726