REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xso_1_O DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPAMN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.407 175.510 -0.172 0.000 1.280 18 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 18 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 19 W N 3.166 124.462 121.300 -0.007 0.000 2.507 19 W HA 0.258 4.918 4.660 -0.000 0.000 0.334 19 W C 0.758 177.257 176.519 -0.033 0.000 1.165 19 W CA -0.267 57.068 57.345 -0.016 0.000 1.460 19 W CB 0.606 30.056 29.460 -0.016 0.000 1.404 19 W HN 0.425 nan 8.180 nan 0.000 0.435 20 T N 1.179 115.834 114.554 0.168 0.000 2.922 20 T HA 0.257 4.607 4.350 -0.000 0.000 0.285 20 T C -1.715 173.040 174.700 0.092 0.000 1.005 20 T CA -1.904 60.250 62.100 0.090 0.000 1.061 20 T CB 1.736 70.624 68.868 0.034 0.000 1.007 20 T HN 0.051 nan 8.240 nan 0.000 0.502 21 P HA -0.134 nan 4.420 nan 0.000 0.216 21 P C 1.320 178.626 177.300 0.010 0.000 1.154 21 P CA 1.143 64.239 63.100 -0.005 0.000 0.865 21 P CB 0.079 31.764 31.700 -0.026 0.000 0.789 22 E N -0.729 119.485 120.200 0.025 0.000 2.085 22 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 22 E C 2.108 178.746 176.600 0.062 0.000 0.994 22 E CA 1.710 58.129 56.400 0.030 0.000 0.801 22 E CB -0.862 28.852 29.700 0.023 0.000 0.743 22 E HN 0.165 nan 8.360 nan 0.000 0.453 23 A N -0.178 122.710 122.820 0.112 0.000 2.016 23 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 23 A C 2.072 179.825 177.584 0.282 0.000 1.162 23 A CA 0.638 52.799 52.037 0.206 0.000 0.662 23 A CB -0.317 18.819 19.000 0.227 0.000 0.812 23 A HN 0.165 nan 8.150 nan 0.000 0.450 24 I N -0.720 119.955 120.570 0.176 0.000 2.233 24 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 24 I C 2.566 178.667 176.117 -0.027 0.000 1.093 24 I CA 0.997 62.299 61.300 0.003 0.000 1.380 24 I CB -0.269 37.654 38.000 -0.129 0.000 1.067 24 I HN 0.204 nan 8.210 nan 0.000 0.413 25 R N 0.694 121.180 120.500 -0.023 0.000 2.152 25 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 25 R C 2.106 178.417 176.300 0.019 0.000 1.117 25 R CA 1.268 57.353 56.100 -0.024 0.000 0.981 25 R CB -0.624 29.662 30.300 -0.024 0.000 0.870 25 R HN 0.438 nan 8.270 nan 0.000 0.451 26 G N 0.218 109.046 108.800 0.047 0.000 2.848 26 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.208 26 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.208 26 G C 1.203 176.140 174.900 0.061 0.000 1.152 26 G CA -0.071 45.063 45.100 0.057 0.000 0.789 26 G HN 0.142 nan 8.290 nan 0.000 0.531 27 L N -0.309 120.950 121.223 0.060 0.000 2.307 27 L HA 0.206 4.546 4.340 -0.000 0.000 0.211 27 L C 0.337 177.205 176.870 -0.005 0.000 1.099 27 L CA 0.260 55.123 54.840 0.038 0.000 0.816 27 L CB 0.286 42.375 42.059 0.050 0.000 0.952 27 L HN -0.046 nan 8.230 nan 0.000 0.455 28 V N -0.746 119.185 119.914 0.027 0.000 2.735 28 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 28 V C -1.186 174.931 176.094 0.038 0.000 1.061 28 V CA -0.686 61.625 62.300 0.018 0.000 0.913 28 V CB 2.337 34.212 31.823 0.086 0.000 1.005 28 V HN -0.058 nan 8.190 nan 0.000 0.428 29 D N 2.711 123.126 120.400 0.025 0.000 2.330 29 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 29 D C 0.699 177.014 176.300 0.026 0.000 1.306 29 D CA -0.339 53.679 54.000 0.030 0.000 0.956 29 D CB 1.813 42.619 40.800 0.010 0.000 1.261 29 D HN 0.724 nan 8.370 nan 0.000 0.544 30 Q N 1.429 121.254 119.800 0.042 0.000 2.472 30 Q HA 0.006 4.346 4.340 -0.000 0.000 0.208 30 Q C 0.492 176.480 176.000 -0.020 0.000 0.958 30 Q CA 0.732 56.539 55.803 0.007 0.000 0.932 30 Q CB 0.451 29.171 28.738 -0.030 0.000 1.007 30 Q HN 0.227 nan 8.270 nan 0.000 0.508 31 E N 1.946 122.138 120.200 -0.012 0.000 2.060 31 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 31 E C 1.385 177.978 176.600 -0.011 0.000 0.974 31 E CA 0.976 57.367 56.400 -0.016 0.000 0.808 31 E CB 0.153 29.847 29.700 -0.009 0.000 0.768 31 E HN 0.472 nan 8.360 nan 0.000 0.453 32 K N -0.224 120.172 120.400 -0.006 0.000 2.393 32 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 32 K C 0.620 177.215 176.600 -0.009 0.000 1.026 32 K CA 0.487 56.770 56.287 -0.007 0.000 1.064 32 K CB 0.673 33.170 32.500 -0.004 0.000 0.833 32 K HN 0.157 nan 8.250 nan 0.000 0.521 33 G N 2.323 111.118 108.800 -0.009 0.000 2.353 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.294 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.294 33 G C -0.429 174.460 174.900 -0.018 0.000 1.077 33 G CA -0.092 45.003 45.100 -0.009 0.000 1.098 33 G HN 0.148 nan 8.290 nan 0.000 0.511 34 L N -0.472 120.735 121.223 -0.027 0.000 2.386 34 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 34 L C 0.344 177.162 176.870 -0.087 0.000 0.993 34 L CA -1.123 53.691 54.840 -0.044 0.000 0.819 34 L CB 2.052 44.093 42.059 -0.029 0.000 1.294 34 L HN 0.116 nan 8.230 nan 0.000 0.414 35 L N 1.513 122.661 121.223 -0.125 0.000 2.362 35 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 35 L C -0.606 176.168 176.870 -0.159 0.000 1.002 35 L CA -0.686 54.020 54.840 -0.223 0.000 0.818 35 L CB 2.160 43.990 42.059 -0.381 0.000 1.298 35 L HN 0.497 nan 8.230 nan 0.000 0.420 36 D N 3.451 123.742 120.400 -0.183 0.000 2.325 36 D HA 0.172 4.812 4.640 -0.000 0.000 0.251 36 D C -1.767 174.434 176.300 -0.164 0.000 1.196 36 D CA -1.707 52.221 54.000 -0.120 0.000 0.866 36 D CB 2.033 42.788 40.800 -0.074 0.000 1.101 36 D HN 0.213 nan 8.370 nan 0.000 0.476 37 P HA -0.094 nan 4.420 nan 0.000 0.220 37 P C 1.100 178.411 177.300 0.018 0.000 1.144 37 P CA 0.856 63.996 63.100 0.067 0.000 0.800 37 P CB 0.246 31.993 31.700 0.078 0.000 0.772 38 R N -0.138 120.349 120.500 -0.022 0.000 2.193 38 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 38 R C 2.289 178.531 176.300 -0.097 0.000 1.110 38 R CA 1.103 57.213 56.100 0.018 0.000 0.988 38 R CB -0.976 29.400 30.300 0.127 0.000 0.871 38 R HN 0.363 nan 8.270 nan 0.000 0.458 39 I N -2.649 117.722 120.570 -0.332 0.000 2.454 39 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 39 I C 1.035 176.776 176.117 -0.626 0.000 1.156 39 I CA 1.494 62.448 61.300 -0.576 0.000 1.433 39 I CB -0.310 37.063 38.000 -1.045 0.000 1.082 39 I HN 0.036 nan 8.210 nan 0.000 0.432 40 Y N 0.946 121.032 120.300 -0.357 0.000 2.500 40 Y HA 0.416 4.966 4.550 -0.000 0.000 0.270 40 Y C 2.358 178.165 175.900 -0.155 0.000 1.134 40 Y CA 0.306 58.176 58.100 -0.383 0.000 1.293 40 Y CB 0.177 38.371 38.460 -0.444 0.000 1.063 40 Y HN 0.260 nan 8.280 nan 0.000 0.534 41 A N -1.405 121.451 122.820 0.059 0.000 2.140 41 A HA 0.033 4.353 4.320 -0.000 0.000 0.199 41 A C 0.332 177.973 177.584 0.095 0.000 1.416 41 A CA -0.260 51.828 52.037 0.084 0.000 1.018 41 A CB 0.126 19.188 19.000 0.103 0.000 1.117 41 A HN 0.171 nan 8.150 nan 0.000 0.480 42 D N 0.548 121.014 120.400 0.110 0.000 2.434 42 D HA 0.047 4.687 4.640 -0.000 0.000 0.252 42 D C 0.829 177.247 176.300 0.197 0.000 1.185 42 D CA 0.239 54.345 54.000 0.176 0.000 0.886 42 D CB 1.250 42.193 40.800 0.238 0.000 1.148 42 D HN 0.317 nan 8.370 nan 0.000 0.483 43 Q N 2.672 122.591 119.800 0.198 0.000 2.123 43 Q HA -0.125 4.215 4.340 -0.000 0.000 0.199 43 Q C 1.698 177.857 176.000 0.265 0.000 0.966 43 Q CA 1.442 57.375 55.803 0.217 0.000 0.845 43 Q CB -0.062 28.769 28.738 0.155 0.000 0.907 43 Q HN 0.431 nan 8.270 nan 0.000 0.439 44 S N 0.443 116.309 115.700 0.275 0.000 2.359 44 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 44 S C 1.789 176.517 174.600 0.215 0.000 1.038 44 S CA 1.603 59.986 58.200 0.305 0.000 1.051 44 S CB -0.627 62.876 63.200 0.504 0.000 0.944 44 S HN 0.444 nan 8.310 nan 0.000 0.433 45 L N -0.207 121.086 121.223 0.116 0.000 2.081 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 45 L C 2.374 179.320 176.870 0.126 0.000 1.080 45 L CA 1.726 56.518 54.840 -0.079 0.000 0.754 45 L CB -0.560 41.393 42.059 -0.177 0.000 0.893 45 L HN 0.382 nan 8.230 nan 0.000 0.433 46 Y N 0.856 121.229 120.300 0.120 0.000 2.242 46 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 46 Y C 2.387 178.376 175.900 0.149 0.000 1.137 46 Y CA 1.640 59.847 58.100 0.177 0.000 1.181 46 Y CB -0.061 38.488 38.460 0.149 0.000 0.989 46 Y HN 0.199 nan 8.280 nan 0.000 0.527 47 E N -0.326 119.905 120.200 0.052 0.000 2.028 47 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 47 E C 2.003 178.557 176.600 -0.076 0.000 0.988 47 E CA 1.272 57.651 56.400 -0.033 0.000 0.799 47 E CB -0.248 29.501 29.700 0.081 0.000 0.755 47 E HN 0.273 nan 8.360 nan 0.000 0.447 48 L N 1.504 122.713 121.223 -0.024 0.000 2.127 48 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 48 L C 2.071 178.897 176.870 -0.073 0.000 1.089 48 L CA 1.665 56.473 54.840 -0.053 0.000 0.757 48 L CB -1.132 40.884 42.059 -0.071 0.000 0.899 48 L HN 0.204 nan 8.230 nan 0.000 0.434 49 E N -0.271 119.910 120.200 -0.032 0.000 2.031 49 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 49 E C 2.342 179.004 176.600 0.103 0.000 0.994 49 E CA 0.825 57.279 56.400 0.089 0.000 0.800 49 E CB -0.179 29.731 29.700 0.350 0.000 0.752 49 E HN 0.403 nan 8.360 nan 0.000 0.447 50 L N 0.792 121.982 121.223 -0.055 0.000 2.263 50 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 50 L C 2.531 179.419 176.870 0.029 0.000 1.111 50 L CA 1.130 55.951 54.840 -0.032 0.000 0.773 50 L CB -0.270 41.658 42.059 -0.218 0.000 0.906 50 L HN 0.247 nan 8.230 nan 0.000 0.439 51 E N -0.353 119.838 120.200 -0.014 0.000 2.094 51 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 51 E C 2.223 178.808 176.600 -0.025 0.000 0.950 51 E CA -0.171 56.216 56.400 -0.023 0.000 0.842 51 E CB 0.251 29.923 29.700 -0.046 0.000 0.816 51 E HN 0.239 nan 8.360 nan 0.000 0.465 52 R N 0.383 120.839 120.500 -0.073 0.000 2.189 52 R HA 0.011 4.351 4.340 -0.000 0.000 0.218 52 R C 2.033 178.254 176.300 -0.131 0.000 1.074 52 R CA 0.637 56.655 56.100 -0.137 0.000 0.991 52 R CB 0.249 30.420 30.300 -0.215 0.000 0.883 52 R HN 0.189 nan 8.270 nan 0.000 0.457 53 V N -1.132 118.735 119.914 -0.079 0.000 2.939 53 V HA 0.024 4.144 4.120 -0.000 0.000 0.228 53 V C 1.637 177.639 176.094 -0.153 0.000 1.162 53 V CA 0.587 62.818 62.300 -0.114 0.000 1.222 53 V CB -0.501 31.238 31.823 -0.140 0.000 1.053 53 V HN -0.023 nan 8.190 nan 0.000 0.504 54 F N 1.927 121.853 119.950 -0.041 0.000 2.407 54 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 54 F C 2.231 178.095 175.800 0.107 0.000 1.097 54 F CA 1.329 59.309 58.000 -0.033 0.000 1.422 54 F CB -0.559 38.378 39.000 -0.106 0.000 1.067 54 F HN 0.273 nan 8.300 nan 0.000 0.539 55 G N 0.177 109.123 108.800 0.244 0.000 2.920 55 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.208 55 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.208 55 G C 1.128 176.193 174.900 0.275 0.000 1.159 55 G CA 0.054 45.313 45.100 0.265 0.000 0.784 55 G HN 0.466 nan 8.290 nan 0.000 0.535 56 R N -1.174 119.454 120.500 0.213 0.000 2.534 56 R HA 0.371 4.711 4.340 -0.000 0.000 0.438 56 R C -0.513 175.930 176.300 0.237 0.000 0.913 56 R CA -0.304 55.950 56.100 0.256 0.000 1.130 56 R CB -0.035 30.497 30.300 0.387 0.000 1.611 56 R HN 0.032 nan 8.270 nan 0.000 0.571 57 S N 0.416 116.158 115.700 0.071 0.000 2.621 57 S HA 0.415 4.885 4.470 -0.000 0.000 0.302 57 S C -1.190 173.241 174.600 -0.281 0.000 1.093 57 S CA -0.628 57.577 58.200 0.009 0.000 1.017 57 S CB 0.912 64.185 63.200 0.121 0.000 1.077 57 S HN 0.280 nan 8.310 nan 0.000 0.517 58 W N 2.427 123.476 121.300 -0.419 0.000 2.437 58 W HA 0.474 5.134 4.660 -0.000 0.000 0.312 58 W C -0.702 175.913 176.519 0.159 0.000 1.242 58 W CA -0.303 56.886 57.345 -0.260 0.000 1.340 58 W CB 0.142 29.240 29.460 -0.604 0.000 1.327 58 W HN 0.253 nan 8.180 nan 0.000 0.476 59 L N 5.469 126.937 121.223 0.408 0.000 2.333 59 L HA 0.385 4.725 4.340 -0.000 0.000 0.280 59 L C -0.132 176.832 176.870 0.157 0.000 1.004 59 L CA -1.390 53.618 54.840 0.280 0.000 0.820 59 L CB 1.095 43.209 42.059 0.091 0.000 1.247 59 L HN 0.208 nan 8.230 nan 0.000 0.416 60 L N 3.725 124.881 121.223 -0.113 0.000 2.455 60 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 60 L C 0.375 177.131 176.870 -0.189 0.000 1.174 60 L CA 0.792 55.321 54.840 -0.519 0.000 0.869 60 L CB 0.457 42.221 42.059 -0.492 0.000 1.130 60 L HN 0.612 nan 8.230 nan 0.000 0.474 61 L N 4.566 125.696 121.223 -0.155 0.000 2.749 61 L HA 0.527 4.867 4.340 -0.000 0.000 0.242 61 L C 0.946 177.823 176.870 0.012 0.000 1.103 61 L CA 0.351 55.168 54.840 -0.039 0.000 0.906 61 L CB 0.040 42.066 42.059 -0.055 0.000 1.228 61 L HN 0.912 nan 8.230 nan 0.000 0.517 62 G N -1.505 107.312 108.800 0.028 0.000 2.403 62 G HA2 0.038 3.998 3.960 -0.000 0.000 0.223 62 G HA3 0.038 3.998 3.960 -0.000 0.000 0.223 62 G C -1.741 173.248 174.900 0.150 0.000 1.287 62 G CA -0.643 44.496 45.100 0.065 0.000 0.982 62 G HN -0.018 nan 8.290 nan 0.000 0.471 63 H N 0.208 119.292 119.070 0.022 0.000 2.771 63 H HA 0.478 5.034 4.556 -0.000 0.000 0.367 63 H C 0.870 176.142 175.328 -0.094 0.000 1.172 63 H CA -0.208 55.768 56.048 -0.121 0.000 1.186 63 H CB 2.362 31.906 29.762 -0.364 0.000 1.790 63 H HN 0.596 nan 8.280 nan 0.000 0.556 64 E N 0.408 120.400 120.200 -0.348 0.000 2.106 64 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 64 E C 1.750 178.340 176.600 -0.016 0.000 0.984 64 E CA 1.389 57.698 56.400 -0.152 0.000 0.806 64 E CB 0.204 29.783 29.700 -0.203 0.000 0.750 64 E HN 0.559 nan 8.360 nan 0.000 0.458 65 S N -0.215 115.543 115.700 0.097 0.000 2.507 65 S HA -0.136 4.333 4.470 -0.000 0.000 0.235 65 S C 1.476 176.060 174.600 -0.026 0.000 0.988 65 S CA 0.764 58.987 58.200 0.038 0.000 0.944 65 S CB -0.448 62.772 63.200 0.033 0.000 0.762 65 S HN 0.380 nan 8.310 nan 0.000 0.526 66 H N 0.951 120.020 119.070 -0.001 0.000 2.423 66 H HA 0.116 4.672 4.556 -0.000 0.000 0.297 66 H C 0.801 176.089 175.328 -0.067 0.000 1.075 66 H CA 1.112 57.113 56.048 -0.079 0.000 1.342 66 H CB 0.247 29.921 29.762 -0.146 0.000 1.395 66 H HN 0.480 nan 8.280 nan 0.000 0.530 67 V N -0.948 119.012 119.914 0.077 0.000 2.271 67 V HA 0.222 4.342 4.120 -0.000 0.000 0.259 67 V C -2.241 173.868 176.094 0.025 0.000 1.030 67 V CA -1.459 60.864 62.300 0.038 0.000 0.957 67 V CB 1.227 33.082 31.823 0.055 0.000 1.186 67 V HN 0.070 nan 8.190 nan 0.000 0.471 68 P HA 0.049 nan 4.420 nan 0.000 0.214 68 P C 0.498 177.804 177.300 0.011 0.000 1.162 68 P CA 1.184 64.289 63.100 0.008 0.000 0.871 68 P CB 0.599 32.299 31.700 0.001 0.000 0.783 69 E N -0.114 120.092 120.200 0.010 0.000 2.292 69 E HA 0.180 4.530 4.350 -0.000 0.000 0.258 69 E C 0.020 176.638 176.600 0.030 0.000 1.115 69 E CA -0.323 56.085 56.400 0.014 0.000 0.929 69 E CB -0.177 29.526 29.700 0.005 0.000 1.161 69 E HN -0.072 nan 8.360 nan 0.000 0.453 70 T N 1.016 115.588 114.554 0.030 0.000 2.738 70 T HA 0.212 4.562 4.350 -0.000 0.000 0.277 70 T C 1.103 175.839 174.700 0.061 0.000 0.981 70 T CA 1.035 63.160 62.100 0.042 0.000 1.211 70 T CB -0.303 68.583 68.868 0.029 0.000 0.932 70 T HN 0.719 nan 8.240 nan 0.000 0.522 71 G N 3.628 112.486 108.800 0.097 0.000 2.234 71 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 71 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 71 G C 0.003 175.040 174.900 0.228 0.000 0.987 71 G CA -0.120 45.070 45.100 0.150 0.000 0.625 71 G HN 0.697 nan 8.290 nan 0.000 0.532 72 D N 0.815 121.295 120.400 0.133 0.000 2.571 72 D HA 0.436 5.076 4.640 -0.000 0.000 0.231 72 D C 0.620 177.022 176.300 0.170 0.000 1.133 72 D CA 1.050 55.087 54.000 0.062 0.000 0.862 72 D CB 0.060 40.857 40.800 -0.005 0.000 1.179 72 D HN 0.577 nan 8.370 nan 0.000 0.474 73 F N 0.556 120.570 119.950 0.107 0.000 2.620 73 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 73 F C -1.595 174.222 175.800 0.028 0.000 1.069 73 F CA -1.502 56.555 58.000 0.094 0.000 0.953 73 F CB 1.090 40.209 39.000 0.199 0.000 1.322 73 F HN 0.112 nan 8.300 nan 0.000 0.479 74 L N 2.375 123.747 121.223 0.249 0.000 2.470 74 L HA 0.859 5.199 4.340 -0.000 0.000 0.268 74 L C -1.164 175.781 176.870 0.124 0.000 0.964 74 L CA -0.794 54.123 54.840 0.127 0.000 0.839 74 L CB 1.705 43.752 42.059 -0.021 0.000 1.276 74 L HN 1.080 nan 8.230 nan 0.000 0.403 75 A N 3.223 126.127 122.820 0.140 0.000 2.301 75 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 75 A C -0.010 177.631 177.584 0.094 0.000 1.185 75 A CA 0.396 52.442 52.037 0.016 0.000 0.830 75 A CB 0.880 19.882 19.000 0.004 0.000 1.112 75 A HN 0.876 nan 8.150 nan 0.000 0.508 76 T N 0.779 115.279 114.554 -0.090 0.000 2.630 76 T HA 0.644 4.994 4.350 -0.000 0.000 0.300 76 T C -1.713 172.621 174.700 -0.610 0.000 1.261 76 T CA -0.312 61.730 62.100 -0.097 0.000 1.060 76 T CB 0.292 69.209 68.868 0.081 0.000 1.670 76 T HN 0.527 nan 8.240 nan 0.000 0.473 77 Y N 0.018 119.984 120.300 -0.558 0.000 2.576 77 Y HA 0.736 5.286 4.550 -0.000 0.000 0.346 77 Y C -0.077 175.700 175.900 -0.205 0.000 1.018 77 Y CA -0.949 56.851 58.100 -0.500 0.000 1.050 77 Y CB 2.331 40.223 38.460 -0.946 0.000 1.280 77 Y HN 0.445 nan 8.280 nan 0.000 0.474 78 M N 2.548 122.199 119.600 0.086 0.000 1.960 78 M HA 0.408 4.888 4.480 -0.000 0.000 0.271 78 M C 0.371 176.772 176.300 0.169 0.000 0.862 78 M CA -0.072 55.316 55.300 0.146 0.000 0.854 78 M CB 1.027 33.711 32.600 0.141 0.000 1.575 78 M HN 0.996 nan 8.290 nan 0.000 0.375 79 G N 1.862 110.664 108.800 0.004 0.000 2.536 79 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.277 79 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.277 79 G C 0.271 175.079 174.900 -0.154 0.000 1.155 79 G CA 0.236 45.141 45.100 -0.325 0.000 0.960 79 G HN 0.674 nan 8.290 nan 0.000 0.544 80 E N 1.422 121.579 120.200 -0.072 0.000 2.476 80 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 80 E C -0.571 176.138 176.600 0.181 0.000 1.029 80 E CA -0.152 56.256 56.400 0.014 0.000 0.896 80 E CB 0.477 30.175 29.700 -0.003 0.000 1.012 80 E HN 0.427 nan 8.360 nan 0.000 0.475 81 D N 3.754 124.262 120.400 0.180 0.000 2.365 81 D HA 0.124 4.764 4.640 -0.000 0.000 0.237 81 D C -2.278 174.036 176.300 0.022 0.000 1.190 81 D CA -1.561 52.522 54.000 0.138 0.000 0.867 81 D CB 1.284 42.197 40.800 0.188 0.000 1.050 81 D HN 0.015 nan 8.370 nan 0.000 0.491 82 P HA 0.034 nan 4.420 nan 0.000 0.276 82 P C -0.248 176.825 177.300 -0.379 0.000 1.230 82 P CA -0.345 62.324 63.100 -0.719 0.000 0.776 82 P CB 1.225 32.574 31.700 -0.586 0.000 0.888 83 V N 0.984 120.635 119.914 -0.438 0.000 3.078 83 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 83 V C -0.747 175.081 176.094 -0.443 0.000 1.138 83 V CA -1.134 60.960 62.300 -0.342 0.000 1.007 83 V CB 2.188 33.864 31.823 -0.244 0.000 1.045 83 V HN 0.210 nan 8.190 nan 0.000 0.432 84 V N 3.281 122.797 119.914 -0.664 0.000 2.357 84 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 84 V C 0.084 175.859 176.094 -0.530 0.000 1.018 84 V CA -0.344 61.557 62.300 -0.666 0.000 0.841 84 V CB 1.277 32.497 31.823 -1.005 0.000 0.991 84 V HN 1.021 nan 8.190 nan 0.000 0.437 85 M N 6.123 125.582 119.600 -0.235 0.000 2.105 85 M HA 0.629 5.109 4.480 -0.000 0.000 0.350 85 M C -1.146 175.161 176.300 0.012 0.000 1.308 85 M CA -0.092 55.143 55.300 -0.108 0.000 1.108 85 M CB 1.025 33.591 32.600 -0.056 0.000 1.622 85 M HN 0.612 nan 8.290 nan 0.000 0.468 86 V N 5.862 125.810 119.914 0.056 0.000 2.733 86 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 86 V C -1.153 175.038 176.094 0.163 0.000 1.084 86 V CA -0.849 61.560 62.300 0.181 0.000 0.905 86 V CB 2.190 34.202 31.823 0.315 0.000 1.010 86 V HN 0.970 nan 8.190 nan 0.000 0.424 87 R N 4.971 125.561 120.500 0.149 0.000 2.438 87 R HA 0.473 4.813 4.340 -0.000 0.000 0.287 87 R C 0.015 176.388 176.300 0.122 0.000 1.077 87 R CA 0.106 56.272 56.100 0.109 0.000 1.034 87 R CB 0.737 31.084 30.300 0.079 0.000 0.993 87 R HN 0.802 nan 8.270 nan 0.000 0.459 88 Q N 2.830 122.689 119.800 0.099 0.000 2.166 88 Q HA 0.142 4.482 4.340 -0.000 0.000 0.226 88 Q C 0.429 176.468 176.000 0.065 0.000 0.989 88 Q CA -0.502 55.357 55.803 0.093 0.000 0.966 88 Q CB 0.642 29.432 28.738 0.086 0.000 1.173 88 Q HN 0.631 nan 8.270 nan 0.000 0.509 89 K N 0.727 121.160 120.400 0.055 0.000 2.057 89 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 89 K C 0.853 177.471 176.600 0.029 0.000 1.050 89 K CA 1.630 57.939 56.287 0.037 0.000 0.935 89 K CB 0.121 32.640 32.500 0.031 0.000 0.715 89 K HN 0.592 nan 8.250 nan 0.000 0.439 90 D N 0.452 120.870 120.400 0.030 0.000 2.352 90 D HA -0.103 4.537 4.640 -0.000 0.000 0.232 90 D C -0.161 176.152 176.300 0.022 0.000 1.055 90 D CA 0.408 54.422 54.000 0.023 0.000 0.891 90 D CB 0.093 40.906 40.800 0.022 0.000 0.897 90 D HN 0.216 nan 8.370 nan 0.000 0.529 91 K N -0.443 119.973 120.400 0.027 0.000 3.500 91 K HA -0.168 4.152 4.320 -0.000 0.000 0.313 91 K C 0.360 176.975 176.600 0.025 0.000 1.338 91 K CA 0.873 57.174 56.287 0.023 0.000 0.963 91 K CB -2.194 30.313 32.500 0.011 0.000 1.267 91 K HN 0.471 nan 8.250 nan 0.000 0.448 92 S N 0.535 116.255 115.700 0.034 0.000 2.624 92 S HA 0.623 5.093 4.470 -0.000 0.000 0.263 92 S C 0.317 174.950 174.600 0.055 0.000 1.287 92 S CA -0.769 57.455 58.200 0.039 0.000 0.990 92 S CB 1.325 64.552 63.200 0.044 0.000 0.950 92 S HN 0.252 nan 8.310 nan 0.000 0.561 93 I N 1.259 121.863 120.570 0.057 0.000 2.465 93 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 93 I C -0.268 175.899 176.117 0.083 0.000 1.014 93 I CA -0.772 60.568 61.300 0.068 0.000 1.093 93 I CB 1.855 39.882 38.000 0.045 0.000 1.267 93 I HN 0.511 nan 8.210 nan 0.000 0.431 94 K N 5.350 125.816 120.400 0.111 0.000 2.259 94 K HA 0.686 5.006 4.320 -0.000 0.000 0.249 94 K C -1.126 175.524 176.600 0.084 0.000 0.942 94 K CA -0.792 55.578 56.287 0.137 0.000 0.816 94 K CB 2.891 35.527 32.500 0.227 0.000 1.155 94 K HN 0.236 nan 8.250 nan 0.000 0.428 95 V N 3.992 123.931 119.914 0.042 0.000 2.444 95 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 95 V C -0.849 175.259 176.094 0.023 0.000 1.022 95 V CA -0.844 61.392 62.300 -0.106 0.000 0.850 95 V CB 0.641 32.348 31.823 -0.193 0.000 0.992 95 V HN 0.704 nan 8.190 nan 0.000 0.426 96 F N 3.202 123.136 119.950 -0.027 0.000 2.599 96 F HA 0.801 5.328 4.527 -0.000 0.000 0.311 96 F C -0.974 174.870 175.800 0.074 0.000 1.076 96 F CA -1.687 56.348 58.000 0.058 0.000 0.937 96 F CB 1.278 40.286 39.000 0.014 0.000 1.282 96 F HN 0.297 nan 8.300 nan 0.000 0.460 97 L N 2.888 124.348 121.223 0.395 0.000 2.540 97 L HA 0.145 4.485 4.340 -0.000 0.000 0.276 97 L C 0.436 177.368 176.870 0.103 0.000 1.212 97 L CA 0.462 55.431 54.840 0.215 0.000 0.893 97 L CB -0.204 41.923 42.059 0.114 0.000 1.138 97 L HN 0.749 nan 8.230 nan 0.000 0.491 98 N N 5.215 123.882 118.700 -0.056 0.000 3.245 98 N HA 0.111 4.851 4.740 -0.000 0.000 0.296 98 N C -1.090 174.383 175.510 -0.062 0.000 1.254 98 N CA 0.194 53.172 53.050 -0.120 0.000 1.190 98 N CB -0.199 38.142 38.487 -0.244 0.000 1.460 98 N HN 0.645 nan 8.380 nan 0.000 0.538 99 Q N 1.534 121.325 119.800 -0.014 0.000 2.313 99 Q HA 0.164 4.504 4.340 -0.000 0.000 0.255 99 Q C -1.424 174.595 176.000 0.033 0.000 0.944 99 Q CA -0.623 55.186 55.803 0.009 0.000 0.881 99 Q CB 1.216 29.961 28.738 0.011 0.000 1.375 99 Q HN 0.425 nan 8.270 nan 0.000 0.422 100 C N 4.172 123.511 119.300 0.065 0.000 2.593 100 C HA 0.337 4.797 4.460 -0.000 0.000 0.409 100 C C 1.556 176.631 174.990 0.141 0.000 1.304 100 C CA -0.137 58.970 59.018 0.149 0.000 2.007 100 C CB -0.006 27.858 27.740 0.206 0.000 2.614 100 C HN 0.986 nan 8.230 nan 0.000 0.585 101 R N 1.815 122.471 120.500 0.261 0.000 2.276 101 R HA -0.055 4.285 4.340 -0.000 0.000 0.203 101 R C 1.970 178.361 176.300 0.153 0.000 1.017 101 R CA 0.742 57.026 56.100 0.307 0.000 1.010 101 R CB -0.379 30.272 30.300 0.585 0.000 0.900 101 R HN 0.867 nan 8.270 nan 0.000 0.469 102 H N 0.418 119.286 119.070 -0.338 0.000 2.267 102 H HA -0.056 4.500 4.556 -0.000 0.000 0.302 102 H C 1.136 176.292 175.328 -0.287 0.000 1.056 102 H CA 1.472 57.136 56.048 -0.641 0.000 1.269 102 H CB 0.432 29.300 29.762 -1.491 0.000 1.385 102 H HN -0.077 nan 8.280 nan 0.000 0.501 103 R N -0.862 119.423 120.500 -0.359 0.000 2.572 103 R HA 0.172 4.512 4.340 -0.000 0.000 0.370 103 R C 0.391 176.677 176.300 -0.023 0.000 1.005 103 R CA 0.661 56.616 56.100 -0.241 0.000 1.146 103 R CB 0.733 30.860 30.300 -0.289 0.000 1.390 103 R HN 0.669 nan 8.270 nan 0.000 0.553 104 G N 0.706 109.510 108.800 0.007 0.000 2.157 104 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.239 104 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.239 104 G C 0.015 174.945 174.900 0.050 0.000 0.982 104 G CA 0.305 45.426 45.100 0.034 0.000 0.650 104 G HN 0.269 nan 8.290 nan 0.000 0.527 105 M N 1.263 120.915 119.600 0.086 0.000 2.245 105 M HA 0.507 4.987 4.480 -0.000 0.000 0.344 105 M C 0.912 177.241 176.300 0.050 0.000 1.170 105 M CA -0.834 54.513 55.300 0.079 0.000 1.135 105 M CB 0.372 33.060 32.600 0.147 0.000 1.574 105 M HN 0.321 nan 8.290 nan 0.000 0.452 106 R N 3.649 124.160 120.500 0.018 0.000 2.538 106 R HA 0.062 4.402 4.340 -0.000 0.000 0.282 106 R C 0.354 176.657 176.300 0.005 0.000 1.009 106 R CA 0.344 56.438 56.100 -0.010 0.000 1.063 106 R CB 0.095 30.383 30.300 -0.020 0.000 0.945 106 R HN 0.952 nan 8.270 nan 0.000 0.414 107 I N 2.627 123.175 120.570 -0.037 0.000 2.556 107 I HA -0.038 4.132 4.170 -0.000 0.000 0.251 107 I C 0.671 176.749 176.117 -0.064 0.000 1.105 107 I CA 0.307 61.598 61.300 -0.014 0.000 1.436 107 I CB 0.422 38.367 38.000 -0.091 0.000 1.139 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 C N 1.855 121.016 119.300 -0.231 0.000 2.273 108 C HA 0.383 4.843 4.460 -0.000 0.000 0.328 108 C C 1.345 176.246 174.990 -0.148 0.000 1.275 108 C CA -0.458 58.378 59.018 -0.302 0.000 1.704 108 C CB -0.040 27.272 27.740 -0.713 0.000 2.326 108 C HN 0.379 nan 8.230 nan 0.000 0.517 109 R N 2.919 123.393 120.500 -0.044 0.000 2.472 109 R HA 0.190 4.529 4.340 -0.000 0.000 0.279 109 R C 0.444 176.782 176.300 0.063 0.000 0.953 109 R CA 0.026 56.135 56.100 0.016 0.000 1.088 109 R CB 0.451 30.772 30.300 0.036 0.000 1.197 109 R HN 0.826 nan 8.270 nan 0.000 0.536 110 S N -1.245 114.523 115.700 0.112 0.000 2.677 110 S HA 0.309 4.779 4.470 -0.000 0.000 0.304 110 S C 0.092 174.825 174.600 0.221 0.000 1.108 110 S CA -0.974 57.331 58.200 0.174 0.000 0.944 110 S CB 1.989 65.327 63.200 0.229 0.000 1.127 110 S HN -0.180 nan 8.310 nan 0.000 0.511 111 D N 1.282 121.775 120.400 0.156 0.000 2.078 111 D HA 0.263 4.903 4.640 -0.000 0.000 0.193 111 D C 0.802 177.188 176.300 0.143 0.000 0.990 111 D CA 1.902 55.965 54.000 0.105 0.000 0.827 111 D CB -0.369 40.433 40.800 0.003 0.000 0.975 111 D HN 0.844 nan 8.370 nan 0.000 0.451 112 A N -1.580 121.272 122.820 0.054 0.000 2.606 112 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 112 A C 0.063 177.333 177.584 -0.523 0.000 1.082 112 A CA 0.076 51.969 52.037 -0.240 0.000 0.685 112 A CB 1.812 20.692 19.000 -0.200 0.000 1.284 112 A HN 0.392 nan 8.150 nan 0.000 0.408 113 G N 0.307 108.452 108.800 -1.091 0.000 2.439 113 G HA2 0.362 4.322 3.960 -0.000 0.000 0.186 113 G HA3 0.362 4.322 3.960 -0.000 0.000 0.186 113 G C -1.659 172.707 174.900 -0.889 0.000 1.260 113 G CA 0.096 44.716 45.100 -0.799 0.000 1.020 113 G HN 1.393 nan 8.290 nan 0.000 0.470 114 N N 0.363 118.907 118.700 -0.259 0.000 2.425 114 N HA 0.642 5.382 4.740 -0.000 0.000 0.289 114 N C -0.945 174.730 175.510 0.275 0.000 1.074 114 N CA 0.353 53.449 53.050 0.076 0.000 0.905 114 N CB 1.923 40.409 38.487 -0.002 0.000 1.586 114 N HN 1.375 nan 8.380 nan 0.000 0.490 115 A N 2.877 125.844 122.820 0.245 0.000 2.386 115 A HA 0.527 4.847 4.320 -0.000 0.000 0.311 115 A C 0.437 177.909 177.584 -0.186 0.000 1.068 115 A CA -0.547 51.438 52.037 -0.087 0.000 0.743 115 A CB 1.292 19.922 19.000 -0.617 0.000 1.258 115 A HN 0.645 nan 8.150 nan 0.000 0.429 116 K N 0.424 120.723 120.400 -0.169 0.000 2.323 116 K HA 0.419 4.739 4.320 -0.000 0.000 0.197 116 K C 0.570 177.073 176.600 -0.161 0.000 1.043 116 K CA 1.283 57.500 56.287 -0.117 0.000 0.997 116 K CB 0.346 32.810 32.500 -0.060 0.000 0.807 116 K HN 0.970 nan 8.250 nan 0.000 0.497 117 A N 0.442 123.094 122.820 -0.280 0.000 2.566 117 A HA 0.683 5.003 4.320 -0.000 0.000 0.290 117 A C -1.750 175.586 177.584 -0.412 0.000 1.071 117 A CA -0.810 51.080 52.037 -0.246 0.000 0.658 117 A CB 0.537 19.501 19.000 -0.059 0.000 1.285 117 A HN 0.044 nan 8.150 nan 0.000 0.427 118 F N 0.723 120.753 119.950 0.133 0.000 2.467 118 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 118 F C 0.382 176.310 175.800 0.213 0.000 1.123 118 F CA -0.270 57.814 58.000 0.139 0.000 0.964 118 F CB 2.769 41.849 39.000 0.133 0.000 1.136 118 F HN 0.382 nan 8.300 nan 0.000 0.447 119 T N 2.659 117.415 114.554 0.337 0.000 2.770 119 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 119 T C -0.445 174.415 174.700 0.268 0.000 0.997 119 T CA -0.442 61.814 62.100 0.259 0.000 0.949 119 T CB 0.664 69.628 68.868 0.160 0.000 0.941 119 T HN 0.755 nan 8.240 nan 0.000 0.457 120 C N 4.281 123.775 119.300 0.323 0.000 2.634 120 C HA 0.184 4.643 4.460 -0.000 0.000 0.418 120 C C 2.128 177.246 174.990 0.214 0.000 1.373 120 C CA 0.238 59.431 59.018 0.292 0.000 1.756 120 C CB -0.831 27.132 27.740 0.372 0.000 2.589 120 C HN 1.043 nan 8.230 nan 0.000 0.602 121 S N 4.151 119.952 115.700 0.168 0.000 2.478 121 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 121 S C 1.537 176.217 174.600 0.134 0.000 1.008 121 S CA 0.585 58.860 58.200 0.124 0.000 0.928 121 S CB -0.453 62.791 63.200 0.074 0.000 0.781 121 S HN 0.949 nan 8.310 nan 0.000 0.518 122 Y N 1.621 121.893 120.300 -0.047 0.000 2.138 122 Y HA -0.057 4.493 4.550 -0.000 0.000 0.286 122 Y C 1.834 177.508 175.900 -0.377 0.000 1.115 122 Y CA 1.426 59.377 58.100 -0.249 0.000 1.105 122 Y CB 0.210 38.498 38.460 -0.288 0.000 1.004 122 Y HN 0.412 nan 8.280 nan 0.000 0.494 123 H N -1.873 117.299 119.070 0.170 0.000 3.233 123 H HA 0.283 4.839 4.556 -0.000 0.000 0.263 123 H C 1.043 176.489 175.328 0.197 0.000 1.168 123 H CA 0.441 56.545 56.048 0.094 0.000 1.159 123 H CB 1.243 30.979 29.762 -0.043 0.000 1.593 123 H HN 0.480 nan 8.280 nan 0.000 0.580 124 G N 0.234 109.209 108.800 0.291 0.000 2.159 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 124 G C -0.369 174.711 174.900 0.300 0.000 0.977 124 G CA -0.261 44.997 45.100 0.263 0.000 0.652 124 G HN 0.203 nan 8.290 nan 0.000 0.531 125 W N 1.167 122.487 121.300 0.033 0.000 2.443 125 W HA 0.517 5.177 4.660 -0.000 0.000 0.335 125 W C 0.686 177.052 176.519 -0.255 0.000 1.382 125 W CA 0.121 57.385 57.345 -0.136 0.000 1.305 125 W CB -0.038 29.351 29.460 -0.118 0.000 1.283 125 W HN 0.706 nan 8.180 nan 0.000 0.567 126 A N 4.898 127.602 122.820 -0.194 0.000 2.325 126 A HA 0.837 5.157 4.320 -0.000 0.000 0.333 126 A C -1.803 175.564 177.584 -0.361 0.000 1.155 126 A CA -0.551 51.396 52.037 -0.150 0.000 0.814 126 A CB 0.877 19.849 19.000 -0.047 0.000 1.206 126 A HN 0.507 nan 8.150 nan 0.000 0.482 127 Y N 0.646 121.024 120.300 0.131 0.000 2.477 127 Y HA 0.393 4.943 4.550 -0.000 0.000 0.347 127 Y C -0.020 175.939 175.900 0.098 0.000 0.981 127 Y CA -0.958 57.209 58.100 0.112 0.000 1.033 127 Y CB 1.880 40.434 38.460 0.158 0.000 1.245 127 Y HN 0.867 nan 8.280 nan 0.000 0.455 128 D N 1.455 121.977 120.400 0.204 0.000 2.377 128 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 128 D C 1.062 177.488 176.300 0.210 0.000 1.196 128 D CA -0.469 53.614 54.000 0.138 0.000 0.962 128 D CB 0.751 41.591 40.800 0.066 0.000 1.127 128 D HN 0.634 nan 8.370 nan 0.000 0.471 129 I N -3.344 117.335 120.570 0.182 0.000 3.083 129 I HA 0.018 4.188 4.170 -0.000 0.000 0.273 129 I C 1.647 177.971 176.117 0.344 0.000 1.297 129 I CA 0.978 62.475 61.300 0.329 0.000 1.452 129 I CB -0.385 37.741 38.000 0.209 0.000 1.078 129 I HN 0.329 nan 8.210 nan 0.000 0.484 130 A N 1.357 124.272 122.820 0.157 0.000 2.178 130 A HA 0.451 4.771 4.320 -0.000 0.000 0.211 130 A C 1.940 179.376 177.584 -0.246 0.000 1.157 130 A CA 0.567 52.650 52.037 0.077 0.000 0.780 130 A CB -0.642 18.385 19.000 0.045 0.000 0.828 130 A HN 0.871 nan 8.150 nan 0.000 0.476 131 G N -0.601 107.884 108.800 -0.524 0.000 2.142 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 131 G C 0.034 174.726 174.900 -0.347 0.000 1.015 131 G CA 0.466 44.921 45.100 -1.075 0.000 0.716 131 G HN 0.743 nan 8.290 nan 0.000 0.508 132 K N 0.102 120.457 120.400 -0.074 0.000 2.183 132 K HA 0.660 4.980 4.320 -0.000 0.000 0.274 132 K C 0.437 177.133 176.600 0.159 0.000 1.009 132 K CA -1.097 55.213 56.287 0.039 0.000 0.888 132 K CB 0.716 33.215 32.500 -0.000 0.000 1.078 132 K HN 0.250 nan 8.250 nan 0.000 0.459 133 L N 7.151 128.462 121.223 0.148 0.000 2.433 133 L HA 0.081 4.421 4.340 -0.000 0.000 0.284 133 L C 0.481 177.266 176.870 -0.142 0.000 1.120 133 L CA 0.314 55.145 54.840 -0.015 0.000 0.879 133 L CB 0.688 42.753 42.059 0.010 0.000 1.232 133 L HN 0.698 nan 8.230 nan 0.000 0.454 134 V N 1.827 121.642 119.914 -0.165 0.000 2.725 134 V HA 0.256 4.376 4.120 -0.000 0.000 0.247 134 V C 0.809 176.787 176.094 -0.194 0.000 1.058 134 V CA 0.433 62.649 62.300 -0.140 0.000 1.080 134 V CB -0.526 31.249 31.823 -0.080 0.000 0.713 134 V HN 0.855 nan 8.190 nan 0.000 0.465 135 N N -0.500 118.040 118.700 -0.267 0.000 2.264 135 N HA 0.473 5.213 4.740 -0.000 0.000 0.288 135 N C -2.033 173.230 175.510 -0.411 0.000 1.094 135 N CA -0.232 52.654 53.050 -0.272 0.000 0.817 135 N CB 3.064 41.444 38.487 -0.178 0.000 1.604 135 N HN 0.064 nan 8.380 nan 0.000 0.473 136 V N 3.876 123.525 119.914 -0.440 0.000 2.419 136 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 136 V C -2.267 173.680 176.094 -0.245 0.000 1.017 136 V CA -1.531 60.398 62.300 -0.617 0.000 0.844 136 V CB 1.478 32.681 31.823 -1.033 0.000 1.011 136 V HN 0.598 nan 8.190 nan 0.000 0.429 137 P HA 0.139 nan 4.420 nan 0.000 0.263 137 P C 0.153 177.548 177.300 0.159 0.000 1.175 137 P CA 0.467 63.558 63.100 -0.016 0.000 0.761 137 P CB -0.051 31.725 31.700 0.126 0.000 0.794 138 F N -0.422 119.535 119.950 0.011 0.000 3.057 138 F HA -0.245 4.282 4.527 -0.000 0.000 0.287 138 F C 1.655 177.498 175.800 0.072 0.000 0.834 138 F CA 0.951 58.966 58.000 0.025 0.000 1.147 138 F CB -2.056 36.953 39.000 0.014 0.000 1.245 138 F HN 0.408 nan 8.300 nan 0.000 0.509 139 E N 1.234 121.529 120.200 0.160 0.000 2.085 139 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 139 E C 2.366 179.086 176.600 0.200 0.000 0.994 139 E CA 1.849 58.370 56.400 0.202 0.000 0.801 139 E CB -0.005 29.673 29.700 -0.038 0.000 0.743 139 E HN 0.603 nan 8.360 nan 0.000 0.453 140 K N 0.585 121.047 120.400 0.102 0.000 2.504 140 K HA -0.077 4.243 4.320 -0.000 0.000 0.195 140 K C 1.361 178.012 176.600 0.085 0.000 1.036 140 K CA 1.438 57.773 56.287 0.079 0.000 0.984 140 K CB -0.234 32.286 32.500 0.034 0.000 0.788 140 K HN 0.172 nan 8.250 nan 0.000 0.488 141 E N -1.819 118.454 120.200 0.123 0.000 2.511 141 E HA 0.384 4.734 4.350 -0.000 0.000 0.209 141 E C 1.193 177.804 176.600 0.017 0.000 0.986 141 E CA 0.678 57.140 56.400 0.102 0.000 0.974 141 E CB 1.371 31.198 29.700 0.211 0.000 1.030 141 E HN 0.455 nan 8.360 nan 0.000 0.490 142 A N -0.626 122.184 122.820 -0.018 0.000 2.664 142 A HA 0.377 4.697 4.320 -0.000 0.000 0.222 142 A C -0.127 177.130 177.584 -0.545 0.000 1.320 142 A CA -0.262 51.610 52.037 -0.276 0.000 1.029 142 A CB 0.384 19.162 19.000 -0.370 0.000 1.318 142 A HN 0.089 nan 8.150 nan 0.000 0.589 154 D N 5.380 125.536 120.400 -0.406 0.000 2.471 154 D HA 0.367 5.007 4.640 -0.000 0.000 0.245 154 D C 0.474 176.462 176.300 -0.520 0.000 1.116 154 D CA -0.392 53.368 54.000 -0.399 0.000 0.853 154 D CB 1.637 42.350 40.800 -0.144 0.000 1.123 154 D HN 0.578 nan 8.370 nan 0.000 0.540 155 K N 2.235 122.227 120.400 -0.681 0.000 2.152 155 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 155 K C 1.875 178.364 176.600 -0.186 0.000 1.048 155 K CA 1.258 57.254 56.287 -0.485 0.000 0.933 155 K CB -0.023 32.234 32.500 -0.405 0.000 0.721 155 K HN 0.491 nan 8.250 nan 0.000 0.447 156 A N 1.627 124.343 122.820 -0.172 0.000 1.986 156 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 156 A C 1.655 179.168 177.584 -0.119 0.000 1.171 156 A CA 1.784 53.752 52.037 -0.115 0.000 0.640 156 A CB -0.325 18.611 19.000 -0.107 0.000 0.811 156 A HN 0.360 nan 8.150 nan 0.000 0.451 157 E N -2.777 117.313 120.200 -0.183 0.000 2.474 157 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 157 E C 0.103 176.419 176.600 -0.474 0.000 1.041 157 E CA 0.017 56.214 56.400 -0.339 0.000 0.874 157 E CB 0.066 29.496 29.700 -0.451 0.000 0.914 157 E HN 0.868 nan 8.360 nan 0.000 0.498 158 W N 0.902 122.188 121.300 -0.023 0.000 2.764 158 W HA 0.354 5.014 4.660 -0.000 0.000 0.427 158 W C 0.651 177.304 176.519 0.225 0.000 0.896 158 W CA -0.726 56.697 57.345 0.130 0.000 2.307 158 W CB 0.713 30.298 29.460 0.208 0.000 1.192 158 W HN -0.094 nan 8.180 nan 0.000 0.731 159 G N 1.877 110.824 108.800 0.245 0.000 2.476 159 G HA2 0.445 4.405 3.960 -0.000 0.000 0.286 159 G HA3 0.445 4.405 3.960 -0.000 0.000 0.286 159 G C -2.321 172.657 174.900 0.130 0.000 1.177 159 G CA -1.231 44.005 45.100 0.226 0.000 0.870 159 G HN -0.270 nan 8.290 nan 0.000 0.528 160 P HA 0.058 nan 4.420 nan 0.000 0.268 160 P C 0.172 177.520 177.300 0.080 0.000 1.204 160 P CA -0.581 62.542 63.100 0.039 0.000 0.768 160 P CB 0.982 32.678 31.700 -0.007 0.000 0.842 161 L N 3.417 124.694 121.223 0.090 0.000 2.653 161 L HA -0.091 4.249 4.340 -0.000 0.000 0.288 161 L C 0.355 177.402 176.870 0.295 0.000 1.243 161 L CA 1.199 56.102 54.840 0.105 0.000 0.906 161 L CB -0.386 41.648 42.059 -0.042 0.000 1.154 161 L HN 0.332 nan 8.230 nan 0.000 0.498 162 Q N 3.885 123.850 119.800 0.274 0.000 2.226 162 Q HA 0.734 5.074 4.340 -0.000 0.000 0.256 162 Q C -0.699 175.519 176.000 0.363 0.000 0.962 162 Q CA -0.371 55.614 55.803 0.304 0.000 0.887 162 Q CB 1.803 30.640 28.738 0.165 0.000 1.282 162 Q HN 0.854 nan 8.270 nan 0.000 0.449 163 A N 1.828 124.741 122.820 0.156 0.000 2.374 163 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 163 A C -0.565 176.970 177.584 -0.082 0.000 1.094 163 A CA -0.782 51.203 52.037 -0.087 0.000 0.765 163 A CB 0.997 19.573 19.000 -0.707 0.000 1.268 163 A HN 0.680 nan 8.150 nan 0.000 0.438 164 R N 0.243 120.668 120.500 -0.125 0.000 2.570 164 R HA 0.380 4.720 4.340 -0.000 0.000 0.277 164 R C -0.923 175.407 176.300 0.050 0.000 1.039 164 R CA 0.062 56.141 56.100 -0.036 0.000 1.065 164 R CB 0.422 30.673 30.300 -0.081 0.000 0.964 164 R HN 0.359 nan 8.270 nan 0.000 0.428 165 V N 2.240 122.281 119.914 0.211 0.000 2.487 165 V HA 0.669 4.789 4.120 -0.000 0.000 0.298 165 V C -0.160 176.110 176.094 0.293 0.000 1.028 165 V CA -0.607 61.859 62.300 0.276 0.000 0.860 165 V CB 1.554 33.455 31.823 0.130 0.000 0.991 165 V HN 0.976 nan 8.190 nan 0.000 0.427 166 A N 3.520 126.503 122.820 0.272 0.000 2.437 166 A HA 0.998 5.318 4.320 -0.000 0.000 0.292 166 A C -0.431 177.169 177.584 0.026 0.000 1.173 166 A CA -0.684 51.337 52.037 -0.026 0.000 0.785 166 A CB 2.226 20.948 19.000 -0.464 0.000 1.351 166 A HN 0.650 nan 8.150 nan 0.000 0.431 167 T N 0.499 115.046 114.554 -0.011 0.000 2.991 167 T HA 0.429 4.779 4.350 -0.000 0.000 0.303 167 T C -1.834 172.898 174.700 0.054 0.000 1.015 167 T CA 0.013 62.141 62.100 0.047 0.000 1.007 167 T CB 0.787 69.646 68.868 -0.015 0.000 1.034 167 T HN 0.493 nan 8.240 nan 0.000 0.446 168 Y N 3.725 124.037 120.300 0.020 0.000 2.478 168 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 168 Y C 0.510 176.406 175.900 -0.006 0.000 0.967 168 Y CA -0.654 57.437 58.100 -0.016 0.000 1.255 168 Y CB 0.285 38.727 38.460 -0.029 0.000 1.103 168 Y HN 0.708 nan 8.280 nan 0.000 0.497 169 K N 4.760 124.922 120.400 -0.396 0.000 3.278 169 K HA -0.278 4.042 4.320 -0.000 0.000 0.270 169 K C 0.929 177.440 176.600 -0.147 0.000 0.955 169 K CA 0.912 57.006 56.287 -0.322 0.000 0.723 169 K CB -1.599 30.619 32.500 -0.469 0.000 1.382 169 K HN 1.207 nan 8.250 nan 0.000 0.461 170 G N -0.529 108.150 108.800 -0.202 0.000 2.397 170 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.211 170 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.211 170 G C 0.148 174.712 174.900 -0.560 0.000 1.077 170 G CA -0.060 44.758 45.100 -0.469 0.000 0.649 170 G HN 0.208 nan 8.290 nan 0.000 0.511 171 L N 2.148 123.283 121.223 -0.147 0.000 2.360 171 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 171 L C 0.463 177.317 176.870 -0.026 0.000 1.121 171 L CA -0.568 54.248 54.840 -0.040 0.000 0.845 171 L CB 1.399 43.513 42.059 0.091 0.000 1.143 171 L HN 0.045 nan 8.230 nan 0.000 0.452 172 V N 4.343 124.186 119.914 -0.119 0.000 2.407 172 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 172 V C -0.152 175.851 176.094 -0.152 0.000 1.037 172 V CA -0.266 62.005 62.300 -0.048 0.000 0.900 172 V CB 1.036 32.838 31.823 -0.035 0.000 0.983 172 V HN 0.365 nan 8.190 nan 0.000 0.459 173 F N 2.455 122.461 119.950 0.094 0.000 2.538 173 F HA 0.839 5.366 4.527 -0.000 0.000 0.325 173 F C 0.405 176.398 175.800 0.322 0.000 1.066 173 F CA -0.507 57.619 58.000 0.210 0.000 0.946 173 F CB 2.046 41.189 39.000 0.239 0.000 1.199 173 F HN 0.562 nan 8.300 nan 0.000 0.473 174 A N 2.230 125.278 122.820 0.378 0.000 2.435 174 A HA 0.725 5.045 4.320 -0.000 0.000 0.304 174 A C -1.522 175.813 177.584 -0.415 0.000 1.064 174 A CA -0.633 51.411 52.037 0.013 0.000 0.727 174 A CB 1.665 20.521 19.000 -0.240 0.000 1.284 174 A HN 0.642 nan 8.150 nan 0.000 0.415 175 N N 0.782 118.931 118.700 -0.918 0.000 2.397 175 N HA 0.254 4.994 4.740 -0.000 0.000 0.291 175 N C -0.212 174.903 175.510 -0.658 0.000 1.065 175 N CA -0.633 51.786 53.050 -1.053 0.000 0.884 175 N CB 1.086 38.398 38.487 -1.960 0.000 1.551 175 N HN 0.700 nan 8.380 nan 0.000 0.487 176 W N 0.508 121.648 121.300 -0.267 0.000 2.402 176 W HA 0.046 4.705 4.660 -0.000 0.000 0.286 176 W C 0.713 177.152 176.519 -0.132 0.000 1.221 176 W CA -0.119 57.137 57.345 -0.148 0.000 1.257 176 W CB 0.210 29.625 29.460 -0.075 0.000 1.120 176 W HN 0.415 nan 8.180 nan 0.000 0.551 177 D N 0.600 121.038 120.400 0.064 0.000 2.325 177 D HA 0.033 4.673 4.640 -0.000 0.000 0.251 177 D C 1.164 177.442 176.300 -0.037 0.000 1.196 177 D CA 0.020 54.066 54.000 0.077 0.000 0.866 177 D CB 1.725 42.655 40.800 0.216 0.000 1.101 177 D HN 0.003 nan 8.370 nan 0.000 0.476 178 V N 1.757 121.676 119.914 0.009 0.000 3.510 178 V HA -0.003 4.117 4.120 -0.000 0.000 0.270 178 V C 1.160 177.233 176.094 -0.035 0.000 1.201 178 V CA 0.766 63.056 62.300 -0.016 0.000 1.166 178 V CB -0.158 31.673 31.823 0.014 0.000 0.825 178 V HN 0.395 nan 8.190 nan 0.000 0.484 179 Q N 0.595 120.375 119.800 -0.033 0.000 2.246 179 Q HA 0.501 4.841 4.340 -0.000 0.000 0.222 179 Q C 1.082 176.814 176.000 -0.447 0.000 0.851 179 Q CA 0.650 56.421 55.803 -0.053 0.000 0.945 179 Q CB 1.035 29.869 28.738 0.160 0.000 1.122 179 Q HN 0.726 nan 8.270 nan 0.000 0.508 180 A N 2.879 125.272 122.820 -0.713 0.000 2.425 180 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 180 A C -2.152 175.013 177.584 -0.699 0.000 1.077 180 A CA -0.826 50.384 52.037 -1.379 0.000 0.781 180 A CB -0.330 18.200 19.000 -0.784 0.000 1.020 180 A HN -0.067 nan 8.150 nan 0.000 0.494 181 P HA 0.221 nan 4.420 nan 0.000 0.271 181 P C -0.669 176.697 177.300 0.110 0.000 1.218 181 P CA -0.192 62.783 63.100 -0.209 0.000 0.780 181 P CB 0.366 31.937 31.700 -0.214 0.000 0.901 182 D N 1.168 121.614 120.400 0.076 0.000 2.362 182 D HA -0.061 4.579 4.640 -0.000 0.000 0.238 182 D C 1.121 177.348 176.300 -0.120 0.000 1.212 182 D CA -0.441 53.615 54.000 0.093 0.000 0.902 182 D CB 0.210 41.006 40.800 -0.005 0.000 1.180 182 D HN 0.102 nan 8.370 nan 0.000 0.445 183 L N 0.154 121.003 121.223 -0.624 0.000 2.079 183 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 183 L C 1.922 178.542 176.870 -0.417 0.000 1.081 183 L CA 1.818 56.048 54.840 -1.016 0.000 0.752 183 L CB -0.791 40.483 42.059 -1.308 0.000 0.896 183 L HN 0.456 nan 8.230 nan 0.000 0.433 184 E N -0.681 119.373 120.200 -0.242 0.000 2.051 184 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 184 E C 2.035 178.599 176.600 -0.060 0.000 0.991 184 E CA 1.927 58.255 56.400 -0.119 0.000 0.799 184 E CB -0.666 29.000 29.700 -0.056 0.000 0.748 184 E HN 0.584 nan 8.360 nan 0.000 0.449 185 T N 0.573 115.101 114.554 -0.043 0.000 2.915 185 T HA -0.150 4.199 4.350 -0.000 0.000 0.269 185 T C 1.773 176.500 174.700 0.044 0.000 1.071 185 T CA 1.004 63.085 62.100 -0.032 0.000 1.132 185 T CB -0.397 68.421 68.868 -0.084 0.000 0.878 185 T HN 0.185 nan 8.240 nan 0.000 0.479 186 Y N 1.756 122.062 120.300 0.011 0.000 2.184 186 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 186 Y C 1.990 178.111 175.900 0.368 0.000 1.129 186 Y CA 0.976 59.263 58.100 0.312 0.000 1.144 186 Y CB -0.392 38.241 38.460 0.289 0.000 0.995 186 Y HN 0.082 nan 8.280 nan 0.000 0.513 187 L N -0.795 120.496 121.223 0.114 0.000 1.988 187 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 187 L C 2.108 179.023 176.870 0.076 0.000 1.071 187 L CA 1.027 55.807 54.840 -0.101 0.000 0.744 187 L CB -1.373 40.486 42.059 -0.334 0.000 0.893 187 L HN 0.519 nan 8.230 nan 0.000 0.433 188 G N 1.168 110.002 108.800 0.058 0.000 2.561 188 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.289 188 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.289 188 G C 0.429 175.397 174.900 0.114 0.000 1.169 188 G CA 0.470 45.634 45.100 0.106 0.000 0.980 188 G HN 0.544 nan 8.290 nan 0.000 0.550 189 D N 1.600 122.125 120.400 0.207 0.000 2.363 189 D HA 0.413 5.053 4.640 -0.000 0.000 0.226 189 D C 2.053 178.501 176.300 0.247 0.000 1.020 189 D CA 1.556 55.689 54.000 0.220 0.000 0.892 189 D CB -0.532 40.437 40.800 0.282 0.000 0.900 189 D HN 1.040 nan 8.370 nan 0.000 0.531 190 A N 0.531 123.538 122.820 0.312 0.000 2.168 190 A HA -0.025 4.294 4.320 -0.000 0.000 0.215 190 A C 2.213 179.839 177.584 0.070 0.000 1.152 190 A CA 0.257 52.466 52.037 0.288 0.000 0.716 190 A CB -0.435 18.765 19.000 0.333 0.000 0.794 190 A HN 0.125 nan 8.150 nan 0.000 0.465 191 R N -0.139 120.337 120.500 -0.040 0.000 2.081 191 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 191 R C -0.758 175.537 176.300 -0.009 0.000 1.131 191 R CA 1.650 57.685 56.100 -0.109 0.000 0.960 191 R CB -1.396 28.843 30.300 -0.100 0.000 0.856 191 R HN 0.353 nan 8.270 nan 0.000 0.436 192 P HA -0.200 nan 4.420 nan 0.000 0.216 192 P C 0.649 177.709 177.300 -0.401 0.000 1.154 192 P CA 1.548 64.450 63.100 -0.330 0.000 0.865 192 P CB -0.081 31.254 31.700 -0.608 0.000 0.789 193 Y N -1.880 118.300 120.300 -0.201 0.000 2.314 193 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 193 Y C 2.550 178.479 175.900 0.048 0.000 1.129 193 Y CA 0.812 58.803 58.100 -0.182 0.000 1.201 193 Y CB -0.981 37.312 38.460 -0.280 0.000 0.999 193 Y HN -0.135 nan 8.280 nan 0.000 0.541 194 M N -0.198 119.557 119.600 0.259 0.000 2.117 194 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 194 M C 1.335 177.760 176.300 0.209 0.000 1.065 194 M CA 1.648 57.131 55.300 0.304 0.000 1.114 194 M CB -0.372 32.377 32.600 0.247 0.000 1.361 194 M HN 0.138 nan 8.290 nan 0.000 0.408 195 D N 0.299 120.796 120.400 0.160 0.000 2.221 195 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 195 D C 2.068 178.389 176.300 0.035 0.000 0.982 195 D CA 1.037 55.094 54.000 0.096 0.000 0.857 195 D CB -0.428 40.411 40.800 0.064 0.000 0.934 195 D HN 0.153 nan 8.370 nan 0.000 0.475 196 V N 0.844 120.771 119.914 0.022 0.000 2.324 196 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 196 V C 2.328 178.521 176.094 0.165 0.000 1.060 196 V CA 1.783 64.098 62.300 0.026 0.000 1.042 196 V CB -0.396 31.464 31.823 0.062 0.000 0.650 196 V HN 0.279 nan 8.190 nan 0.000 0.450 197 M N -1.504 118.246 119.600 0.249 0.000 2.447 197 M HA 0.081 4.561 4.480 -0.000 0.000 0.266 197 M C 1.857 178.244 176.300 0.145 0.000 1.120 197 M CA 1.528 57.002 55.300 0.289 0.000 1.166 197 M CB 0.223 32.963 32.600 0.235 0.000 1.349 197 M HN 0.232 nan 8.290 nan 0.000 0.463 198 L N -0.817 120.460 121.223 0.090 0.000 2.408 198 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 198 L C 0.553 177.434 176.870 0.018 0.000 1.081 198 L CA 0.392 55.262 54.840 0.049 0.000 0.840 198 L CB 0.115 42.207 42.059 0.055 0.000 1.002 198 L HN 0.166 nan 8.230 nan 0.000 0.468 199 D N -0.446 119.961 120.400 0.013 0.000 2.772 199 D HA 0.107 4.747 4.640 -0.000 0.000 0.272 199 D C 1.465 177.748 176.300 -0.028 0.000 1.314 199 D CA 0.023 54.013 54.000 -0.018 0.000 0.835 199 D CB 0.362 41.156 40.800 -0.011 0.000 1.080 199 D HN -0.023 nan 8.370 nan 0.000 0.482 200 R N -0.821 119.663 120.500 -0.026 0.000 2.161 200 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 200 R C 0.594 176.863 176.300 -0.051 0.000 1.055 200 R CA 0.768 56.832 56.100 -0.060 0.000 0.996 200 R CB 0.315 30.580 30.300 -0.059 0.000 0.901 200 R HN 0.211 nan 8.270 nan 0.000 0.456 201 T N -2.774 111.765 114.554 -0.025 0.000 2.912 201 T HA 0.282 4.632 4.350 -0.000 0.000 0.299 201 T C -2.291 172.397 174.700 -0.021 0.000 1.052 201 T CA -2.049 60.040 62.100 -0.018 0.000 0.996 201 T CB 2.468 71.342 68.868 0.009 0.000 1.070 201 T HN -0.259 nan 8.240 nan 0.000 0.465 202 P HA -0.133 nan 4.420 nan 0.000 0.217 202 P C 1.517 178.805 177.300 -0.020 0.000 1.151 202 P CA 1.479 64.564 63.100 -0.025 0.000 0.849 202 P CB -0.282 31.405 31.700 -0.022 0.000 0.787 203 A N -0.802 122.013 122.820 -0.009 0.000 2.066 203 A HA 0.354 4.674 4.320 -0.000 0.000 0.218 203 A C 1.319 178.901 177.584 -0.003 0.000 1.157 203 A CA 1.198 53.232 52.037 -0.004 0.000 0.670 203 A CB -1.199 17.804 19.000 0.005 0.000 0.804 203 A HN 0.431 nan 8.150 nan 0.000 0.453 204 G N -1.431 107.367 108.800 -0.003 0.000 2.725 204 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 204 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 204 G C 0.105 175.017 174.900 0.021 0.000 1.357 204 G CA 0.036 45.139 45.100 0.004 0.000 0.866 204 G HN 1.459 nan 8.290 nan 0.000 0.548 205 T N -2.879 111.705 114.554 0.050 0.000 2.927 205 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 205 T C -0.086 174.610 174.700 -0.007 0.000 0.998 205 T CA -0.045 62.062 62.100 0.011 0.000 1.019 205 T CB 2.082 70.948 68.868 -0.004 0.000 1.061 205 T HN 2.075 nan 8.240 nan 0.000 0.518 206 V N 0.403 120.221 119.914 -0.160 0.000 2.760 206 V HA 0.724 4.844 4.120 -0.000 0.000 0.309 206 V C -0.307 175.571 176.094 -0.359 0.000 1.077 206 V CA -0.925 61.236 62.300 -0.233 0.000 0.910 206 V CB 1.538 33.301 31.823 -0.100 0.000 1.008 206 V HN 1.432 nan 8.190 nan 0.000 0.424 207 A N 6.855 129.383 122.820 -0.486 0.000 2.409 207 A HA 0.608 4.927 4.320 -0.000 0.000 0.262 207 A C 0.059 177.561 177.584 -0.137 0.000 1.113 207 A CA -0.252 51.593 52.037 -0.320 0.000 0.790 207 A CB -0.049 18.619 19.000 -0.553 0.000 1.046 207 A HN 0.847 nan 8.150 nan 0.000 0.496 208 I N 2.248 122.799 120.570 -0.032 0.000 2.752 208 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 208 I C 1.538 177.688 176.117 0.056 0.000 1.188 208 I CA 0.283 61.592 61.300 0.015 0.000 1.427 208 I CB 0.518 38.547 38.000 0.049 0.000 1.365 208 I HN 0.784 nan 8.210 nan 0.000 0.585 209 G N 3.863 112.687 108.800 0.041 0.000 2.559 209 G HA2 0.415 4.375 3.960 -0.000 0.000 0.235 209 G HA3 0.415 4.375 3.960 -0.000 0.000 0.235 209 G C 0.237 175.183 174.900 0.077 0.000 1.266 209 G CA 0.359 45.492 45.100 0.055 0.000 0.847 209 G HN 1.194 nan 8.290 nan 0.000 0.583 210 G N 0.015 108.855 108.800 0.067 0.000 3.209 210 G HA2 0.187 4.147 3.960 -0.000 0.000 0.686 210 G HA3 0.187 4.147 3.960 -0.000 0.000 0.686 210 G C -0.488 174.468 174.900 0.094 0.000 1.065 210 G CA -0.005 45.128 45.100 0.054 0.000 0.812 210 G HN 1.200 nan 8.290 nan 0.000 0.573 211 M N 2.723 122.337 119.600 0.024 0.000 2.053 211 M HA 0.429 4.909 4.480 -0.000 0.000 0.297 211 M C 0.331 176.642 176.300 0.019 0.000 0.921 211 M CA -0.737 54.595 55.300 0.053 0.000 0.918 211 M CB 0.911 33.456 32.600 -0.091 0.000 1.499 211 M HN 0.678 nan 8.290 nan 0.000 0.422 212 Q N 3.434 123.326 119.800 0.153 0.000 2.395 212 Q HA 0.240 4.580 4.340 -0.000 0.000 0.271 212 Q C -1.042 175.063 176.000 0.174 0.000 1.026 212 Q CA 0.621 56.558 55.803 0.223 0.000 0.900 212 Q CB 0.872 29.868 28.738 0.430 0.000 1.266 212 Q HN 0.503 nan 8.270 nan 0.000 0.430 213 K N 1.951 122.464 120.400 0.187 0.000 2.507 213 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 213 K C -1.577 175.256 176.600 0.389 0.000 0.943 213 K CA -0.552 55.761 56.287 0.042 0.000 0.794 213 K CB 1.393 33.698 32.500 -0.327 0.000 1.188 213 K HN 0.659 nan 8.250 nan 0.000 0.428 214 W N 0.135 121.523 121.300 0.147 0.000 3.042 214 W HA 0.677 5.337 4.660 -0.000 0.000 0.342 214 W C -1.831 174.826 176.519 0.230 0.000 1.240 214 W CA -1.051 56.395 57.345 0.168 0.000 1.166 214 W CB 0.474 30.026 29.460 0.153 0.000 1.469 214 W HN 0.088 nan 8.180 nan 0.000 0.579 215 V N 2.736 122.873 119.914 0.372 0.000 2.555 215 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 215 V C -0.274 176.000 176.094 0.300 0.000 1.038 215 V CA -0.986 61.461 62.300 0.244 0.000 0.887 215 V CB 1.342 33.283 31.823 0.197 0.000 0.991 215 V HN 0.523 nan 8.190 nan 0.000 0.434 216 I N 5.581 126.299 120.570 0.247 0.000 2.466 216 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 216 I C -2.465 173.770 176.117 0.196 0.000 1.026 216 I CA -2.102 59.365 61.300 0.278 0.000 1.078 216 I CB 2.823 41.056 38.000 0.388 0.000 1.249 216 I HN 0.410 nan 8.210 nan 0.000 0.429 217 P HA 0.043 nan 4.420 nan 0.000 0.244 217 P C -0.599 176.774 177.300 0.122 0.000 1.723 217 P CA 0.008 63.178 63.100 0.116 0.000 1.110 217 P CB -0.535 31.219 31.700 0.091 0.000 1.972 218 C N 0.210 119.588 119.300 0.129 0.000 3.288 218 C HA 0.505 4.965 4.460 -0.000 0.000 0.318 218 C C -0.178 174.874 174.990 0.103 0.000 1.356 218 C CA -1.237 57.861 59.018 0.134 0.000 1.359 218 C CB 1.313 29.147 27.740 0.157 0.000 1.688 218 C HN 0.332 nan 8.230 nan 0.000 0.467 219 N N 1.174 119.954 118.700 0.134 0.000 2.444 219 N HA 0.097 4.837 4.740 -0.000 0.000 0.255 219 N C 1.087 176.511 175.510 -0.144 0.000 1.255 219 N CA 0.291 53.321 53.050 -0.032 0.000 0.933 219 N CB 0.715 39.076 38.487 -0.210 0.000 1.143 219 N HN 1.006 nan 8.380 nan 0.000 0.453 220 W N 3.609 124.820 121.300 -0.148 0.000 2.436 220 W HA 0.010 4.670 4.660 -0.000 0.000 0.284 220 W C 0.865 177.153 176.519 -0.385 0.000 1.225 220 W CA 0.244 57.449 57.345 -0.233 0.000 1.271 220 W CB -0.460 29.007 29.460 0.012 0.000 1.114 220 W HN 0.492 nan 8.180 nan 0.000 0.559 221 K N 0.335 120.095 120.400 -1.067 0.000 2.360 221 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 221 K C 1.797 178.043 176.600 -0.591 0.000 1.046 221 K CA 1.421 57.096 56.287 -1.020 0.000 0.945 221 K CB -0.539 31.260 32.500 -1.168 0.000 0.750 221 K HN 0.147 nan 8.250 nan 0.000 0.464 222 F N 0.868 120.493 119.950 -0.543 0.000 2.098 222 F HA -0.159 4.368 4.527 -0.000 0.000 0.294 222 F C 2.639 177.877 175.800 -0.936 0.000 1.107 222 F CA 0.761 58.326 58.000 -0.724 0.000 1.234 222 F CB -0.320 38.061 39.000 -1.031 0.000 1.002 222 F HN 0.013 nan 8.300 nan 0.000 0.472 223 A N 0.284 122.397 122.820 -1.179 0.000 1.877 223 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 223 A C 2.343 179.481 177.584 -0.743 0.000 1.186 223 A CA 1.760 52.911 52.037 -1.477 0.000 0.620 223 A CB -1.292 16.233 19.000 -2.459 0.000 0.822 223 A HN 0.324 nan 8.150 nan 0.000 0.443 224 A N -0.507 121.942 122.820 -0.618 0.000 1.877 224 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 224 A C 2.084 179.694 177.584 0.044 0.000 1.186 224 A CA 1.787 53.790 52.037 -0.055 0.000 0.620 224 A CB -0.580 18.506 19.000 0.142 0.000 0.822 224 A HN 0.634 nan 8.150 nan 0.000 0.443 225 E N -0.629 119.512 120.200 -0.098 0.000 2.110 225 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 225 E C 2.189 178.816 176.600 0.045 0.000 0.988 225 E CA 1.336 57.698 56.400 -0.064 0.000 0.804 225 E CB -0.158 29.507 29.700 -0.058 0.000 0.745 225 E HN 0.760 nan 8.360 nan 0.000 0.458 226 Q N -0.708 119.137 119.800 0.075 0.000 2.119 226 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 226 Q C 1.742 177.762 176.000 0.034 0.000 0.972 226 Q CA 1.093 56.946 55.803 0.083 0.000 0.847 226 Q CB -0.003 28.835 28.738 0.168 0.000 0.903 226 Q HN 0.279 nan 8.270 nan 0.000 0.433 227 F N -0.801 119.207 119.950 0.096 0.000 2.615 227 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 227 F C 2.429 178.364 175.800 0.226 0.000 1.124 227 F CA 0.356 58.456 58.000 0.166 0.000 1.451 227 F CB -0.384 38.801 39.000 0.308 0.000 1.103 227 F HN 0.271 nan 8.300 nan 0.000 0.569 228 C N -1.480 118.010 119.300 0.316 0.000 2.476 228 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 228 C C 2.711 177.866 174.990 0.275 0.000 1.274 228 C CA 1.701 60.871 59.018 0.253 0.000 1.713 228 C CB -0.724 27.101 27.740 0.143 0.000 2.039 228 C HN 0.410 nan 8.230 nan 0.000 0.484 229 S N -1.614 114.169 115.700 0.138 0.000 2.744 229 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 229 S C -0.399 174.219 174.600 0.030 0.000 1.065 229 S CA 0.046 58.319 58.200 0.121 0.000 1.191 229 S CB -0.209 63.021 63.200 0.051 0.000 1.150 229 S HN 0.668 nan 8.310 nan 0.000 0.646 230 D N 1.599 121.889 120.400 -0.184 0.000 2.460 230 D HA 0.324 4.964 4.640 -0.000 0.000 0.268 230 D C 0.447 176.709 176.300 -0.064 0.000 1.153 230 D CA -0.299 53.686 54.000 -0.025 0.000 0.929 230 D CB 0.851 41.701 40.800 0.083 0.000 1.015 230 D HN 0.218 nan 8.370 nan 0.000 0.502 231 M N 2.751 122.362 119.600 0.018 0.000 2.476 231 M HA 0.103 4.583 4.480 -0.000 0.000 0.262 231 M C 1.246 177.729 176.300 0.304 0.000 1.111 231 M CA 0.699 56.055 55.300 0.093 0.000 1.127 231 M CB -0.268 32.338 32.600 0.010 0.000 1.376 231 M HN 0.474 nan 8.290 nan 0.000 0.465 232 Y N 0.618 121.061 120.300 0.239 0.000 2.096 232 Y HA -0.459 4.091 4.550 -0.000 0.000 0.278 232 Y C 2.676 178.553 175.900 -0.037 0.000 1.192 232 Y CA 2.331 60.466 58.100 0.058 0.000 1.143 232 Y CB -0.388 38.110 38.460 0.064 0.000 0.963 232 Y HN 0.568 nan 8.280 nan 0.000 0.505 233 H N -0.835 118.215 119.070 -0.032 0.000 2.387 233 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 233 H C 1.986 177.247 175.328 -0.112 0.000 1.099 233 H CA 1.438 57.389 56.048 -0.162 0.000 1.315 233 H CB -0.702 28.988 29.762 -0.119 0.000 1.380 233 H HN 0.437 nan 8.280 nan 0.000 0.513 234 A N 0.927 123.339 122.820 -0.681 0.000 2.021 234 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 234 A C 2.626 180.217 177.584 0.011 0.000 1.163 234 A CA 0.775 52.663 52.037 -0.247 0.000 0.676 234 A CB -0.714 18.233 19.000 -0.089 0.000 0.818 234 A HN 0.586 nan 8.150 nan 0.000 0.453 235 G N -1.025 107.807 108.800 0.053 0.000 2.985 235 G HA2 0.250 4.210 3.960 -0.000 0.000 0.209 235 G HA3 0.250 4.210 3.960 -0.000 0.000 0.209 235 G C 1.053 175.858 174.900 -0.158 0.000 1.165 235 G CA 1.438 46.595 45.100 0.095 0.000 0.776 235 G HN 0.619 nan 8.290 nan 0.000 0.541 236 T N -2.945 111.463 114.554 -0.244 0.000 2.995 236 T HA 0.140 4.490 4.350 -0.000 0.000 0.170 236 T C 2.106 176.678 174.700 -0.212 0.000 0.844 236 T CA 1.462 63.390 62.100 -0.286 0.000 1.137 236 T CB 0.158 68.731 68.868 -0.492 0.000 2.193 236 T HN 0.052 nan 8.240 nan 0.000 0.384 237 T N -1.060 113.351 114.554 -0.239 0.000 3.038 237 T HA 0.159 4.509 4.350 -0.000 0.000 0.244 237 T C 2.088 176.659 174.700 -0.215 0.000 1.016 237 T CA 0.934 62.916 62.100 -0.197 0.000 1.098 237 T CB -0.999 67.757 68.868 -0.187 0.000 0.954 237 T HN 0.378 nan 8.240 nan 0.000 0.469 238 T N 1.543 115.933 114.554 -0.273 0.000 2.737 238 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 238 T C 1.049 175.453 174.700 -0.493 0.000 1.040 238 T CA 1.393 63.257 62.100 -0.394 0.000 1.142 238 T CB -0.335 68.270 68.868 -0.438 0.000 0.861 238 T HN 0.496 nan 8.240 nan 0.000 0.456 239 H N -0.114 118.815 119.070 -0.235 0.000 2.512 239 H HA 0.402 4.958 4.556 -0.000 0.000 0.276 239 H C 1.633 176.751 175.328 -0.349 0.000 1.126 239 H CA -0.375 55.424 56.048 -0.414 0.000 1.060 239 H CB -0.173 29.247 29.762 -0.570 0.000 1.646 239 H HN 0.283 nan 8.280 nan 0.000 0.571 240 L N 0.560 121.701 121.223 -0.137 0.000 2.013 240 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 240 L C 2.530 179.329 176.870 -0.117 0.000 1.073 240 L CA 2.019 56.793 54.840 -0.109 0.000 0.753 240 L CB -0.442 41.558 42.059 -0.098 0.000 0.890 240 L HN 0.282 nan 8.230 nan 0.000 0.432 241 S N -0.374 115.247 115.700 -0.133 0.000 2.383 241 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 241 S C 2.064 176.576 174.600 -0.148 0.000 1.026 241 S CA 0.836 58.965 58.200 -0.118 0.000 0.981 241 S CB -0.971 62.167 63.200 -0.102 0.000 0.818 241 S HN 0.434 nan 8.310 nan 0.000 0.472 242 G N 1.663 110.295 108.800 -0.281 0.000 2.422 242 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 242 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 242 G C 1.398 176.194 174.900 -0.173 0.000 1.140 242 G CA 0.767 45.624 45.100 -0.405 0.000 0.775 242 G HN 0.554 nan 8.290 nan 0.000 0.545 243 I N -0.100 120.363 120.570 -0.178 0.000 2.252 243 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 243 I C 2.524 178.646 176.117 0.008 0.000 1.102 243 I CA 0.403 61.716 61.300 0.020 0.000 1.385 243 I CB -0.121 37.892 38.000 0.021 0.000 1.064 243 I HN 0.150 nan 8.210 nan 0.000 0.414 244 L N 1.222 122.426 121.223 -0.032 0.000 2.079 244 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 244 L C 2.509 179.372 176.870 -0.012 0.000 1.081 244 L CA 2.059 56.885 54.840 -0.024 0.000 0.752 244 L CB -0.667 41.368 42.059 -0.039 0.000 0.896 244 L HN 0.192 nan 8.230 nan 0.000 0.433 245 A N -1.007 121.806 122.820 -0.011 0.000 1.969 245 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 245 A C 2.133 179.731 177.584 0.024 0.000 1.169 245 A CA 1.349 53.388 52.037 0.003 0.000 0.635 245 A CB -1.115 17.885 19.000 0.001 0.000 0.810 245 A HN 0.509 nan 8.150 nan 0.000 0.445 246 G N -0.601 108.225 108.800 0.044 0.000 3.126 246 G HA2 0.404 4.364 3.960 -0.000 0.000 0.224 246 G HA3 0.404 4.364 3.960 -0.000 0.000 0.224 246 G C 0.604 175.515 174.900 0.019 0.000 1.142 246 G CA 0.319 45.443 45.100 0.041 0.000 0.759 246 G HN 0.630 nan 8.290 nan 0.000 0.550 247 I N -1.979 118.601 120.570 0.016 0.000 2.797 247 I HA 0.571 4.741 4.170 -0.000 0.000 0.310 247 I C -2.425 173.695 176.117 0.006 0.000 0.990 247 I CA -2.671 58.633 61.300 0.007 0.000 1.228 247 I CB 0.759 38.762 38.000 0.005 0.000 1.406 247 I HN -0.279 nan 8.210 nan 0.000 0.534 248 P HA 0.115 nan 4.420 nan 0.000 0.266 248 P C -2.168 175.133 177.300 0.002 0.000 1.193 248 P CA -0.711 62.391 63.100 0.004 0.000 0.770 248 P CB -0.178 31.524 31.700 0.004 0.000 0.836 249 P HA -0.174 nan 4.420 nan 0.000 0.218 249 P C 0.656 177.954 177.300 -0.003 0.000 1.146 249 P CA 1.439 64.538 63.100 -0.002 0.000 0.813 249 P CB 0.091 31.790 31.700 -0.001 0.000 0.778 250 E N -1.758 118.442 120.200 -0.001 0.000 2.385 250 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 250 E C 0.979 177.578 176.600 -0.003 0.000 1.013 250 E CA 0.151 56.550 56.400 -0.002 0.000 0.866 250 E CB -0.381 29.319 29.700 -0.000 0.000 0.832 250 E HN 0.266 nan 8.360 nan 0.000 0.500 251 M N 2.565 122.163 119.600 -0.002 0.000 2.144 251 M HA 0.095 4.575 4.480 -0.000 0.000 0.356 251 M C -0.743 175.554 176.300 -0.006 0.000 1.217 251 M CA -0.395 54.903 55.300 -0.003 0.000 1.087 251 M CB 0.667 33.267 32.600 -0.001 0.000 1.609 251 M HN 0.020 nan 8.290 nan 0.000 0.467 252 D N 4.131 124.527 120.400 -0.007 0.000 2.494 252 D HA 0.186 4.826 4.640 -0.000 0.000 0.259 252 D C 0.631 176.923 176.300 -0.012 0.000 1.109 252 D CA -0.624 53.369 54.000 -0.011 0.000 1.040 252 D CB 1.001 41.794 40.800 -0.012 0.000 1.175 252 D HN 0.692 nan 8.370 nan 0.000 0.584 253 L N 0.162 121.375 121.223 -0.017 0.000 2.127 253 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 253 L C 2.598 179.458 176.870 -0.016 0.000 1.089 253 L CA 1.692 56.521 54.840 -0.019 0.000 0.757 253 L CB -0.410 41.633 42.059 -0.027 0.000 0.899 253 L HN 0.477 nan 8.230 nan 0.000 0.434 254 S N -1.386 114.305 115.700 -0.014 0.000 2.423 254 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 254 S C 1.796 176.392 174.600 -0.008 0.000 1.014 254 S CA 0.645 58.839 58.200 -0.011 0.000 0.965 254 S CB -0.183 63.011 63.200 -0.011 0.000 0.785 254 S HN 0.375 nan 8.310 nan 0.000 0.495 255 Q N 1.714 121.510 119.800 -0.007 0.000 2.245 255 Q HA 0.417 4.757 4.340 -0.000 0.000 0.201 255 Q C 0.954 176.951 176.000 -0.004 0.000 0.955 255 Q CA 0.761 56.561 55.803 -0.004 0.000 0.870 255 Q CB -0.493 28.243 28.738 -0.003 0.000 0.945 255 Q HN 0.694 nan 8.270 nan 0.000 0.461 256 A N 0.940 123.757 122.820 -0.006 0.000 2.540 256 A HA 0.058 4.378 4.320 -0.000 0.000 0.239 256 A C -0.228 177.352 177.584 -0.008 0.000 1.061 256 A CA 0.042 52.076 52.037 -0.005 0.000 0.758 256 A CB 0.084 19.080 19.000 -0.005 0.000 0.991 256 A HN 0.190 nan 8.150 nan 0.000 0.502 257 Q N 2.174 121.968 119.800 -0.010 0.000 2.431 257 Q HA 0.524 4.864 4.340 -0.000 0.000 0.249 257 Q C -1.145 174.832 176.000 -0.038 0.000 1.025 257 Q CA 0.012 55.804 55.803 -0.019 0.000 0.835 257 Q CB 0.321 29.048 28.738 -0.017 0.000 1.207 257 Q HN 0.665 nan 8.270 nan 0.000 0.490 258 I N 6.525 127.074 120.570 -0.035 0.000 2.337 258 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 258 I C -1.875 174.176 176.117 -0.112 0.000 1.046 258 I CA -2.084 59.182 61.300 -0.057 0.000 1.324 258 I CB 0.866 38.862 38.000 -0.007 0.000 1.409 258 I HN 0.496 nan 8.210 nan 0.000 0.494 259 P HA 0.075 nan 4.420 nan 0.000 0.269 259 P C 0.519 177.687 177.300 -0.221 0.000 1.209 259 P CA -0.090 62.741 63.100 -0.448 0.000 0.776 259 P CB 0.582 31.611 31.700 -1.118 0.000 0.876 260 T N -2.139 112.420 114.554 0.008 0.000 3.004 260 T HA 0.218 4.568 4.350 -0.000 0.000 0.266 260 T C 0.377 175.214 174.700 0.229 0.000 0.986 260 T CA -0.169 62.092 62.100 0.269 0.000 0.902 260 T CB 0.090 69.147 68.868 0.314 0.000 1.118 260 T HN 0.144 nan 8.240 nan 0.000 0.522 261 K N 1.382 121.869 120.400 0.145 0.000 2.240 261 K HA 0.675 4.995 4.320 -0.000 0.000 0.271 261 K C -0.041 176.645 176.600 0.142 0.000 1.018 261 K CA -0.476 55.917 56.287 0.178 0.000 0.874 261 K CB 1.570 34.169 32.500 0.164 0.000 1.098 261 K HN 0.433 nan 8.250 nan 0.000 0.458 262 G N 1.942 110.729 108.800 -0.022 0.000 2.340 262 G HA2 0.154 4.114 3.960 -0.000 0.000 0.299 262 G HA3 0.154 4.114 3.960 -0.000 0.000 0.299 262 G C -1.680 172.908 174.900 -0.520 0.000 1.291 262 G CA -0.731 44.211 45.100 -0.262 0.000 0.841 262 G HN 0.503 nan 8.290 nan 0.000 0.500 263 N N -0.296 117.757 118.700 -1.078 0.000 2.405 263 N HA 0.515 5.255 4.740 -0.000 0.000 0.285 263 N C -1.370 173.252 175.510 -1.481 0.000 1.262 263 N CA -0.541 51.840 53.050 -1.115 0.000 0.773 263 N CB 2.717 40.608 38.487 -0.993 0.000 1.490 263 N HN 0.617 nan 8.380 nan 0.000 0.486 264 Q N 1.240 120.513 119.800 -0.879 0.000 2.304 264 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 264 Q C -1.778 174.044 176.000 -0.297 0.000 1.035 264 Q CA -0.617 54.802 55.803 -0.640 0.000 0.781 264 Q CB 1.626 30.144 28.738 -0.367 0.000 1.261 264 Q HN 0.538 nan 8.270 nan 0.000 0.444 265 F N 3.756 123.506 119.950 -0.333 0.000 2.421 265 F HA 0.560 5.087 4.527 -0.000 0.000 0.337 265 F C -1.032 174.693 175.800 -0.126 0.000 1.105 265 F CA -0.706 57.190 58.000 -0.174 0.000 1.049 265 F CB 1.136 39.916 39.000 -0.368 0.000 1.139 265 F HN 0.521 nan 8.300 nan 0.000 0.479 266 R N 5.285 125.258 120.500 -0.878 0.000 2.437 266 R HA 0.738 5.078 4.340 -0.000 0.000 0.310 266 R C -0.944 174.652 176.300 -1.174 0.000 0.955 266 R CA -0.802 54.790 56.100 -0.847 0.000 0.851 266 R CB 1.352 31.415 30.300 -0.394 0.000 1.161 266 R HN 0.926 nan 8.270 nan 0.000 0.446 267 A N 3.066 125.311 122.820 -0.958 0.000 2.483 267 A HA 0.326 4.645 4.320 -0.000 0.000 0.238 267 A C 1.167 178.640 177.584 -0.185 0.000 1.070 267 A CA 0.501 52.287 52.037 -0.417 0.000 0.770 267 A CB 0.523 19.491 19.000 -0.052 0.000 1.008 267 A HN 1.010 nan 8.150 nan 0.000 0.497 268 A N 1.148 123.993 122.820 0.041 0.000 1.969 268 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 268 A C 0.551 178.217 177.584 0.136 0.000 1.169 268 A CA 1.437 53.526 52.037 0.086 0.000 0.635 268 A CB -0.209 18.884 19.000 0.155 0.000 0.810 268 A HN 1.177 nan 8.150 nan 0.000 0.445 269 W N -2.772 118.470 121.300 -0.096 0.000 3.138 269 W HA 0.453 5.113 4.660 -0.000 0.000 0.331 269 W C 0.491 176.745 176.519 -0.441 0.000 1.166 269 W CA 0.132 57.373 57.345 -0.174 0.000 1.212 269 W CB 1.225 30.642 29.460 -0.071 0.000 1.399 269 W HN 0.757 nan 8.180 nan 0.000 0.514 270 G N 2.029 109.811 108.800 -1.696 0.000 2.184 270 G HA2 0.185 4.145 3.960 -0.000 0.000 0.206 270 G HA3 0.185 4.145 3.960 -0.000 0.000 0.206 270 G C 0.934 174.573 174.900 -2.103 0.000 0.995 270 G CA 0.511 44.011 45.100 -2.666 0.000 0.651 270 G HN 2.212 nan 8.290 nan 0.000 0.511 271 G N -0.379 107.651 108.800 -1.283 0.000 2.143 271 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 271 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 271 G C 0.211 174.863 174.900 -0.414 0.000 0.991 271 G CA 0.834 45.477 45.100 -0.762 0.000 0.689 271 G HN 1.414 nan 8.290 nan 0.000 0.522 272 H N 0.148 119.119 119.070 -0.166 0.000 2.505 272 H HA 0.681 5.237 4.556 -0.000 0.000 0.355 272 H C 0.734 176.028 175.328 -0.057 0.000 1.179 272 H CA 0.218 56.264 56.048 -0.003 0.000 1.343 272 H CB 1.550 31.361 29.762 0.083 0.000 1.501 272 H HN 0.780 nan 8.280 nan 0.000 0.569 273 G N -0.656 108.250 108.800 0.176 0.000 2.720 273 G HA2 0.430 4.390 3.960 -0.000 0.000 0.295 273 G HA3 0.430 4.390 3.960 -0.000 0.000 0.295 273 G C -1.303 173.700 174.900 0.171 0.000 1.437 273 G CA -0.453 44.701 45.100 0.090 0.000 0.886 273 G HN 0.634 nan 8.290 nan 0.000 0.509 274 S N -1.231 114.557 115.700 0.148 0.000 2.570 274 S HA 0.896 5.366 4.470 -0.000 0.000 0.270 274 S C -0.441 174.082 174.600 -0.129 0.000 1.149 274 S CA 0.122 58.334 58.200 0.020 0.000 0.837 274 S CB 1.832 65.072 63.200 0.065 0.000 1.124 274 S HN 1.948 nan 8.310 nan 0.000 0.465 275 G N 1.711 110.186 108.800 -0.542 0.000 2.746 275 G HA2 0.687 4.647 3.960 -0.000 0.000 0.297 275 G HA3 0.687 4.647 3.960 -0.000 0.000 0.297 275 G C -1.802 172.819 174.900 -0.464 0.000 1.426 275 G CA -0.570 44.067 45.100 -0.771 0.000 0.989 275 G HN 0.960 nan 8.290 nan 0.000 0.520 276 W N 0.852 121.845 121.300 -0.511 0.000 3.296 276 W HA 0.694 5.354 4.660 -0.000 0.000 0.314 276 W C -1.781 174.526 176.519 -0.354 0.000 1.238 276 W CA -2.029 55.087 57.345 -0.382 0.000 1.193 276 W CB 0.902 30.229 29.460 -0.222 0.000 1.383 276 W HN 0.529 nan 8.180 nan 0.000 0.545 277 Y N 1.723 122.060 120.300 0.061 0.000 2.304 277 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 277 Y C 0.416 176.416 175.900 0.167 0.000 1.123 277 Y CA -1.108 57.002 58.100 0.016 0.000 1.218 277 Y CB 1.385 39.867 38.460 0.036 0.000 1.207 277 Y HN 0.181 nan 8.280 nan 0.000 0.495 278 V N 4.274 124.379 119.914 0.319 0.000 2.394 278 V HA 0.108 4.228 4.120 -0.000 0.000 0.282 278 V C 0.075 176.317 176.094 0.247 0.000 1.031 278 V CA -0.477 62.021 62.300 0.330 0.000 0.881 278 V CB 1.148 33.185 31.823 0.357 0.000 0.982 278 V HN 1.005 nan 8.190 nan 0.000 0.451 279 D N 2.303 122.842 120.400 0.230 0.000 3.177 279 D HA -0.218 4.422 4.640 -0.000 0.000 0.179 279 D C 0.803 177.178 176.300 0.126 0.000 1.613 279 D CA 1.972 56.071 54.000 0.165 0.000 2.105 279 D CB -0.312 40.572 40.800 0.140 0.000 1.351 279 D HN 0.741 nan 8.370 nan 0.000 0.417 280 E N 1.968 122.231 120.200 0.105 0.000 2.029 280 E HA 0.198 4.548 4.350 -0.000 0.000 0.276 280 E C -1.699 174.918 176.600 0.028 0.000 1.163 280 E CA -1.123 55.295 56.400 0.030 0.000 0.909 280 E CB 1.033 30.704 29.700 -0.049 0.000 1.046 280 E HN 0.158 nan 8.360 nan 0.000 0.406 281 P HA 0.129 nan 4.420 nan 0.000 0.261 281 P C 1.161 178.476 177.300 0.025 0.000 1.268 281 P CA 0.108 63.246 63.100 0.064 0.000 0.833 281 P CB 0.703 32.449 31.700 0.077 0.000 1.231 282 G N 1.705 110.499 108.800 -0.010 0.000 2.503 282 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 282 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 282 G C 1.647 176.546 174.900 -0.001 0.000 1.131 282 G CA 1.463 46.554 45.100 -0.015 0.000 0.756 282 G HN 0.479 nan 8.290 nan 0.000 0.572 283 S N -0.726 114.980 115.700 0.010 0.000 2.528 283 S HA 0.197 4.667 4.470 -0.000 0.000 0.219 283 S C 2.066 176.690 174.600 0.039 0.000 0.985 283 S CA 0.636 58.878 58.200 0.069 0.000 0.914 283 S CB 0.100 63.397 63.200 0.161 0.000 0.776 283 S HN 0.151 nan 8.310 nan 0.000 0.526 284 L N 0.829 122.066 121.223 0.023 0.000 2.102 284 L HA 0.378 4.718 4.340 -0.000 0.000 0.202 284 L C 2.160 178.976 176.870 -0.091 0.000 1.076 284 L CA 1.210 56.025 54.840 -0.040 0.000 0.761 284 L CB -0.924 41.125 42.059 -0.016 0.000 0.921 284 L HN 0.361 nan 8.230 nan 0.000 0.444 285 L N -0.051 121.141 121.223 -0.052 0.000 1.990 285 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 285 L C 2.559 179.364 176.870 -0.109 0.000 1.072 285 L CA 2.244 57.042 54.840 -0.071 0.000 0.755 285 L CB -0.904 41.139 42.059 -0.027 0.000 0.889 285 L HN 0.321 nan 8.230 nan 0.000 0.432 286 A N -1.466 121.316 122.820 -0.063 0.000 1.908 286 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 286 A C 2.212 179.730 177.584 -0.110 0.000 1.181 286 A CA 2.267 54.276 52.037 -0.047 0.000 0.627 286 A CB -1.061 17.954 19.000 0.025 0.000 0.818 286 A HN 0.331 nan 8.150 nan 0.000 0.445 287 V N -0.875 118.939 119.914 -0.167 0.000 2.302 287 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 287 V C 2.246 178.076 176.094 -0.440 0.000 1.036 287 V CA 1.751 63.871 62.300 -0.299 0.000 1.020 287 V CB -0.463 31.141 31.823 -0.365 0.000 0.657 287 V HN 0.508 nan 8.190 nan 0.000 0.453 288 M N -0.617 118.703 119.600 -0.467 0.000 2.333 288 M HA 0.370 4.850 4.480 -0.000 0.000 0.257 288 M C 0.978 176.796 176.300 -0.804 0.000 1.078 288 M CA 0.780 55.709 55.300 -0.618 0.000 1.005 288 M CB -0.127 32.229 32.600 -0.407 0.000 1.444 288 M HN 0.511 nan 8.290 nan 0.000 0.496 289 G N 2.114 110.515 108.800 -0.666 0.000 2.814 289 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.677 289 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.677 289 G C -2.204 172.598 174.900 -0.165 0.000 1.429 289 G CA -0.511 44.365 45.100 -0.373 0.000 0.868 289 G HN 0.145 nan 8.290 nan 0.000 0.553 290 P HA -0.033 nan 4.420 nan 0.000 0.217 290 P C 1.537 178.850 177.300 0.022 0.000 1.151 290 P CA 1.581 64.675 63.100 -0.010 0.000 0.828 290 P CB 0.027 31.733 31.700 0.011 0.000 0.788 291 K N -0.229 120.186 120.400 0.025 0.000 2.097 291 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 291 K C 2.085 178.739 176.600 0.091 0.000 1.050 291 K CA 1.067 57.391 56.287 0.062 0.000 0.938 291 K CB -0.618 31.913 32.500 0.052 0.000 0.718 291 K HN 0.020 nan 8.250 nan 0.000 0.442 292 V N 1.273 121.189 119.914 0.002 0.000 2.591 292 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 292 V C 2.023 178.197 176.094 0.133 0.000 1.053 292 V CA 1.819 64.110 62.300 -0.014 0.000 1.068 292 V CB -0.397 31.207 31.823 -0.366 0.000 0.689 292 V HN 0.359 nan 8.190 nan 0.000 0.462 293 T N -0.759 113.834 114.554 0.066 0.000 2.857 293 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 293 T C 1.908 176.730 174.700 0.203 0.000 1.048 293 T CA 1.542 63.715 62.100 0.121 0.000 1.139 293 T CB -0.146 68.749 68.868 0.046 0.000 0.874 293 T HN 0.363 nan 8.240 nan 0.000 0.455 294 Q N 0.218 120.119 119.800 0.170 0.000 2.079 294 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 294 Q C 1.908 178.039 176.000 0.217 0.000 0.974 294 Q CA 1.396 57.297 55.803 0.164 0.000 0.840 294 Q CB -0.560 28.254 28.738 0.126 0.000 0.898 294 Q HN 0.669 nan 8.270 nan 0.000 0.430 295 Y N -0.882 119.511 120.300 0.156 0.000 2.207 295 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 295 Y C 1.889 177.935 175.900 0.244 0.000 1.156 295 Y CA 1.960 60.172 58.100 0.187 0.000 1.182 295 Y CB -0.265 38.330 38.460 0.226 0.000 0.979 295 Y HN 0.381 nan 8.280 nan 0.000 0.521 296 W N 0.538 121.959 121.300 0.202 0.000 2.476 296 W HA -0.125 4.535 4.660 -0.000 0.000 0.281 296 W C 1.731 178.273 176.519 0.040 0.000 1.230 296 W CA 2.149 59.572 57.345 0.131 0.000 1.287 296 W CB -0.105 29.465 29.460 0.183 0.000 1.108 296 W HN 0.290 nan 8.180 nan 0.000 0.567 297 T N -2.775 111.883 114.554 0.172 0.000 2.990 297 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 297 T C 0.197 174.903 174.700 0.010 0.000 1.041 297 T CA 0.135 62.281 62.100 0.077 0.000 1.010 297 T CB 0.539 69.510 68.868 0.172 0.000 1.003 297 T HN -0.186 nan 8.240 nan 0.000 0.499 298 E N 0.512 120.716 120.200 0.007 0.000 2.331 298 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 298 E C 0.109 176.686 176.600 -0.038 0.000 0.895 298 E CA -0.332 56.063 56.400 -0.008 0.000 0.753 298 E CB 1.968 31.683 29.700 0.026 0.000 1.216 298 E HN 0.508 nan 8.360 nan 0.000 0.434 299 G N 2.401 111.172 108.800 -0.047 0.000 2.566 299 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.599 299 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.599 299 G C -2.302 172.546 174.900 -0.088 0.000 1.292 299 G CA -0.507 44.562 45.100 -0.053 0.000 0.922 299 G HN 0.387 nan 8.290 nan 0.000 0.514 300 P HA -0.051 nan 4.420 nan 0.000 0.215 300 P C 2.206 179.432 177.300 -0.124 0.000 1.157 300 P CA 3.299 66.352 63.100 -0.079 0.000 0.874 300 P CB -0.059 31.612 31.700 -0.047 0.000 0.790 301 A N -0.522 122.181 122.820 -0.196 0.000 1.930 301 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 301 A C 2.296 179.694 177.584 -0.310 0.000 1.176 301 A CA 1.688 53.555 52.037 -0.282 0.000 0.632 301 A CB -1.472 17.224 19.000 -0.507 0.000 0.819 301 A HN 0.177 nan 8.150 nan 0.000 0.445 302 A N -0.018 122.610 122.820 -0.320 0.000 1.898 302 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 302 A C 1.910 179.363 177.584 -0.219 0.000 1.181 302 A CA 1.609 53.472 52.037 -0.291 0.000 0.620 302 A CB -0.489 18.373 19.000 -0.229 0.000 0.819 302 A HN 0.605 nan 8.150 nan 0.000 0.442 303 E N -0.791 119.314 120.200 -0.159 0.000 2.106 303 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 303 E C 1.909 178.438 176.600 -0.119 0.000 0.984 303 E CA 1.007 57.334 56.400 -0.121 0.000 0.806 303 E CB -0.213 29.435 29.700 -0.087 0.000 0.750 303 E HN 0.477 nan 8.360 nan 0.000 0.458 304 L N 1.062 122.212 121.223 -0.122 0.000 2.042 304 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 304 L C 2.206 179.004 176.870 -0.120 0.000 1.076 304 L CA 1.991 56.767 54.840 -0.106 0.000 0.749 304 L CB -0.630 41.372 42.059 -0.096 0.000 0.893 304 L HN 0.041 nan 8.230 nan 0.000 0.432 305 A N -0.984 121.737 122.820 -0.166 0.000 1.883 305 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 305 A C 2.347 179.822 177.584 -0.180 0.000 1.186 305 A CA 1.929 53.851 52.037 -0.191 0.000 0.624 305 A CB -0.829 17.995 19.000 -0.294 0.000 0.822 305 A HN 0.590 nan 8.150 nan 0.000 0.444 306 E N -0.685 119.403 120.200 -0.186 0.000 2.118 306 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 306 E C 2.244 178.770 176.600 -0.123 0.000 0.992 306 E CA 1.387 57.689 56.400 -0.162 0.000 0.804 306 E CB -0.168 29.445 29.700 -0.145 0.000 0.741 306 E HN 0.754 nan 8.360 nan 0.000 0.458 307 Q N 0.508 120.248 119.800 -0.099 0.000 2.050 307 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 307 Q C 2.157 178.130 176.000 -0.044 0.000 0.980 307 Q CA 1.237 57.000 55.803 -0.068 0.000 0.840 307 Q CB -0.013 28.690 28.738 -0.059 0.000 0.898 307 Q HN 0.221 nan 8.270 nan 0.000 0.424 308 R N -0.190 120.282 120.500 -0.048 0.000 2.152 308 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 308 R C 1.891 178.220 176.300 0.049 0.000 1.117 308 R CA 0.833 56.930 56.100 -0.004 0.000 0.981 308 R CB -0.006 30.279 30.300 -0.026 0.000 0.870 308 R HN 0.298 nan 8.270 nan 0.000 0.451 309 L N -0.529 120.649 121.223 -0.076 0.000 2.700 309 L HA 0.194 4.534 4.340 -0.000 0.000 0.234 309 L C 1.934 178.606 176.870 -0.330 0.000 1.156 309 L CA -0.255 54.435 54.840 -0.249 0.000 0.946 309 L CB 0.403 42.307 42.059 -0.258 0.000 1.216 309 L HN 0.243 nan 8.230 nan 0.000 0.493 310 G N 0.388 109.102 108.800 -0.144 0.000 2.462 310 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 310 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 310 G C 1.413 176.248 174.900 -0.108 0.000 1.121 310 G CA 0.844 45.877 45.100 -0.112 0.000 0.758 310 G HN 0.647 nan 8.290 nan 0.000 0.559 311 H N 0.383 119.408 119.070 -0.075 0.000 2.545 311 H HA -0.029 4.527 4.556 -0.000 0.000 0.282 311 H C 2.029 177.313 175.328 -0.072 0.000 1.020 311 H CA 1.605 57.614 56.048 -0.064 0.000 1.243 311 H CB -0.703 29.026 29.762 -0.056 0.000 1.377 311 H HN 0.445 nan 8.280 nan 0.000 0.581 312 T N -3.927 110.345 114.554 -0.469 0.000 3.040 312 T HA 0.333 4.682 4.350 -0.000 0.000 0.252 312 T C 1.894 176.463 174.700 -0.219 0.000 1.064 312 T CA 0.867 62.760 62.100 -0.344 0.000 1.110 312 T CB 0.006 68.593 68.868 -0.468 0.000 0.921 312 T HN 0.543 nan 8.240 nan 0.000 0.480 313 G N 1.571 110.248 108.800 -0.206 0.000 2.234 313 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 313 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 313 G C 0.160 174.940 174.900 -0.199 0.000 0.997 313 G CA 0.042 45.046 45.100 -0.160 0.000 0.623 313 G HN 0.560 nan 8.290 nan 0.000 0.514 314 M N 2.659 122.115 119.600 -0.239 0.000 2.238 314 M HA 0.266 4.746 4.480 -0.000 0.000 0.350 314 M C -1.952 174.236 176.300 -0.187 0.000 1.321 314 M CA -0.850 54.301 55.300 -0.247 0.000 1.097 314 M CB 0.394 32.871 32.600 -0.205 0.000 1.713 314 M HN 0.022 nan 8.290 nan 0.000 0.455 315 P HA 0.074 nan 4.420 nan 0.000 0.256 315 P C 0.733 178.023 177.300 -0.016 0.000 1.689 315 P CA -0.198 62.855 63.100 -0.077 0.000 1.124 315 P CB -0.152 31.520 31.700 -0.047 0.000 1.766 316 V N 1.812 121.670 119.914 -0.094 0.000 2.970 316 V HA -0.059 4.061 4.120 -0.000 0.000 0.260 316 V C 1.878 177.876 176.094 -0.160 0.000 1.100 316 V CA 0.850 63.071 62.300 -0.132 0.000 1.122 316 V CB -1.031 30.651 31.823 -0.235 0.000 0.721 316 V HN 0.200 nan 8.190 nan 0.000 0.483 317 R N 0.330 120.752 120.500 -0.130 0.000 2.236 317 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 317 R C 2.118 178.451 176.300 0.055 0.000 1.036 317 R CA 0.808 56.847 56.100 -0.102 0.000 1.001 317 R CB -0.137 30.111 30.300 -0.087 0.000 0.896 317 R HN 0.516 nan 8.270 nan 0.000 0.464 318 R N -0.158 120.406 120.500 0.107 0.000 2.334 318 R HA 0.216 4.556 4.340 -0.000 0.000 0.216 318 R C 0.209 176.684 176.300 0.293 0.000 0.905 318 R CA 0.096 56.313 56.100 0.195 0.000 1.064 318 R CB 0.377 30.793 30.300 0.194 0.000 1.046 318 R HN 0.047 nan 8.270 nan 0.000 0.508 319 M N 2.186 121.958 119.600 0.286 0.000 2.206 319 M HA 0.168 4.648 4.480 -0.000 0.000 0.353 319 M C -0.530 176.051 176.300 0.468 0.000 1.242 319 M CA -0.482 55.023 55.300 0.342 0.000 1.179 319 M CB 1.490 34.169 32.600 0.130 0.000 1.374 319 M HN -0.193 nan 8.290 nan 0.000 0.427 320 V N 0.711 120.872 119.914 0.410 0.000 2.313 320 V HA 0.965 5.085 4.120 -0.000 0.000 0.278 320 V C 0.292 176.547 176.094 0.268 0.000 1.017 320 V CA -0.594 61.912 62.300 0.344 0.000 0.823 320 V CB 0.465 32.457 31.823 0.282 0.000 1.010 320 V HN 1.039 nan 8.190 nan 0.000 0.443 321 G N 2.997 111.876 108.800 0.131 0.000 3.307 321 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 321 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 321 G C -0.998 173.961 174.900 0.099 0.000 0.983 321 G CA 0.105 45.257 45.100 0.087 0.000 0.804 321 G HN 1.369 nan 8.290 nan 0.000 0.531 322 Q N 0.626 120.461 119.800 0.059 0.000 2.377 322 Q HA 0.670 5.010 4.340 -0.000 0.000 0.279 322 Q C -0.435 175.600 176.000 0.058 0.000 1.049 322 Q CA -0.994 54.849 55.803 0.066 0.000 0.825 322 Q CB 1.743 30.568 28.738 0.146 0.000 1.401 322 Q HN 1.210 nan 8.270 nan 0.000 0.404 323 H N 1.379 120.482 119.070 0.054 0.000 2.747 323 H HA 0.837 5.393 4.556 -0.000 0.000 0.371 323 H C -1.213 174.131 175.328 0.027 0.000 1.161 323 H CA -1.006 55.062 56.048 0.032 0.000 1.167 323 H CB 1.843 31.574 29.762 -0.052 0.000 1.732 323 H HN 0.619 nan 8.280 nan 0.000 0.544 324 M N 1.803 121.440 119.600 0.061 0.000 2.365 324 M HA 0.412 4.892 4.480 -0.000 0.000 0.288 324 M C -1.853 174.313 176.300 -0.224 0.000 1.152 324 M CA -0.161 55.023 55.300 -0.194 0.000 0.948 324 M CB 2.413 34.670 32.600 -0.571 0.000 1.729 324 M HN 0.881 nan 8.290 nan 0.000 0.487 325 T N 4.832 119.405 114.554 0.031 0.000 2.829 325 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 325 T C -0.714 174.122 174.700 0.226 0.000 0.999 325 T CA -0.546 61.636 62.100 0.137 0.000 0.983 325 T CB 1.240 70.283 68.868 0.292 0.000 0.968 325 T HN 0.435 nan 8.240 nan 0.000 0.446 326 I N 3.611 124.366 120.570 0.309 0.000 2.307 326 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 326 I C 0.150 176.607 176.117 0.566 0.000 1.054 326 I CA -1.266 60.281 61.300 0.412 0.000 1.218 326 I CB -0.155 38.039 38.000 0.323 0.000 1.398 326 I HN 0.656 nan 8.210 nan 0.000 0.475 327 F N 10.154 130.440 119.950 0.561 0.000 2.629 327 F HA 0.072 4.599 4.527 -0.000 0.000 0.377 327 F C -1.199 174.860 175.800 0.431 0.000 1.101 327 F CA -0.407 57.802 58.000 0.348 0.000 1.301 327 F CB 0.677 39.732 39.000 0.092 0.000 1.062 327 F HN 0.390 nan 8.300 nan 0.000 0.583 328 P HA -0.022 nan 4.420 nan 0.000 0.216 328 P C 0.526 177.698 177.300 -0.214 0.000 1.154 328 P CA 1.561 64.058 63.100 -1.005 0.000 0.857 328 P CB 0.075 30.886 31.700 -1.482 0.000 0.787 329 T N -4.433 110.104 114.554 -0.028 0.000 3.296 329 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 329 T C -0.039 174.738 174.700 0.127 0.000 1.014 329 T CA -0.543 61.697 62.100 0.232 0.000 0.920 329 T CB -1.527 67.442 68.868 0.169 0.000 1.143 329 T HN 0.043 nan 8.240 nan 0.000 0.522 330 C N 2.262 121.678 119.300 0.192 0.000 2.264 330 C HA 0.815 5.275 4.460 -0.000 0.000 0.324 330 C C -0.180 174.930 174.990 0.200 0.000 1.267 330 C CA -0.100 59.014 59.018 0.160 0.000 1.618 330 C CB -0.584 27.375 27.740 0.364 0.000 2.278 330 C HN 0.625 nan 8.230 nan 0.000 0.499 331 S N 4.546 120.256 115.700 0.016 0.000 2.542 331 S HA 0.956 5.426 4.470 -0.000 0.000 0.293 331 S C -0.984 173.645 174.600 0.048 0.000 1.089 331 S CA -0.396 57.782 58.200 -0.036 0.000 0.961 331 S CB 1.407 64.525 63.200 -0.137 0.000 1.062 331 S HN 0.847 nan 8.310 nan 0.000 0.483 332 F N -0.808 119.223 119.950 0.135 0.000 2.713 332 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 332 F C -1.838 174.114 175.800 0.253 0.000 1.141 332 F CA -1.392 56.670 58.000 0.104 0.000 0.939 332 F CB 0.960 39.973 39.000 0.021 0.000 1.325 332 F HN 0.289 nan 8.300 nan 0.000 0.453 333 L N 1.879 123.295 121.223 0.320 0.000 2.435 333 L HA 0.396 4.736 4.340 -0.000 0.000 0.253 333 L C -2.170 174.788 176.870 0.146 0.000 1.087 333 L CA -1.574 53.367 54.840 0.168 0.000 0.950 333 L CB 1.190 43.226 42.059 -0.037 0.000 1.304 333 L HN 0.395 nan 8.230 nan 0.000 0.453 334 P HA -0.147 nan 4.420 nan 0.000 0.231 334 P C 1.022 178.348 177.300 0.042 0.000 1.154 334 P CA 0.745 64.010 63.100 0.275 0.000 0.762 334 P CB 0.376 32.310 31.700 0.391 0.000 0.790 335 A N -1.160 121.493 122.820 -0.278 0.000 2.138 335 A HA 0.113 4.433 4.320 -0.000 0.000 0.203 335 A C 1.716 178.991 177.584 -0.514 0.000 1.286 335 A CA 0.140 51.537 52.037 -1.068 0.000 0.929 335 A CB -0.544 17.684 19.000 -1.287 0.000 0.975 335 A HN 0.078 nan 8.150 nan 0.000 0.480 336 M N -2.304 117.195 119.600 -0.167 0.000 2.509 336 M HA 0.214 4.694 4.480 -0.000 0.000 0.250 336 M C 0.074 176.520 176.300 0.244 0.000 1.132 336 M CA 0.752 56.083 55.300 0.052 0.000 1.080 336 M CB -0.728 31.938 32.600 0.110 0.000 1.408 336 M HN 0.205 nan 8.290 nan 0.000 0.484 337 N N 1.897 120.672 118.700 0.124 0.000 2.782 337 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 337 N C -0.433 175.099 175.510 0.037 0.000 1.101 337 N CA 0.654 53.755 53.050 0.085 0.000 0.764 337 N CB -1.965 36.532 38.487 0.016 0.000 1.122 337 N HN 0.678 nan 8.380 nan 0.000 0.561 338 N N 0.683 119.394 118.700 0.019 0.000 2.488 338 N HA 0.363 5.103 4.740 -0.000 0.000 0.274 338 N C -0.553 174.895 175.510 -0.103 0.000 1.111 338 N CA 0.174 53.199 53.050 -0.042 0.000 0.974 338 N CB 0.569 38.963 38.487 -0.154 0.000 1.089 338 N HN 0.145 nan 8.380 nan 0.000 0.465 339 I N 2.434 122.835 120.570 -0.282 0.000 2.689 339 I HA 0.518 4.688 4.170 -0.000 0.000 0.299 339 I C -0.194 175.626 176.117 -0.495 0.000 1.059 339 I CA -0.710 60.325 61.300 -0.441 0.000 1.055 339 I CB 2.030 39.487 38.000 -0.905 0.000 1.243 339 I HN 0.491 nan 8.210 nan 0.000 0.425 340 R N 4.524 124.708 120.500 -0.527 0.000 2.707 340 R HA 0.808 5.148 4.340 -0.000 0.000 0.272 340 R C -1.804 174.010 176.300 -0.808 0.000 1.011 340 R CA -0.832 54.871 56.100 -0.662 0.000 0.893 340 R CB 1.769 31.476 30.300 -0.989 0.000 1.233 340 R HN 0.467 nan 8.270 nan 0.000 0.464 341 I N 1.129 121.286 120.570 -0.689 0.000 2.406 341 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 341 I C -0.893 174.721 176.117 -0.839 0.000 0.999 341 I CA -0.665 60.201 61.300 -0.724 0.000 1.124 341 I CB 1.405 39.087 38.000 -0.530 0.000 1.289 341 I HN 0.488 nan 8.210 nan 0.000 0.441 342 W N 5.173 126.269 121.300 -0.340 0.000 2.357 342 W HA 0.357 5.016 4.660 -0.000 0.000 0.317 342 W C 0.083 176.382 176.519 -0.368 0.000 1.101 342 W CA -0.634 56.548 57.345 -0.271 0.000 1.380 342 W CB 0.096 29.509 29.460 -0.077 0.000 1.266 342 W HN 0.343 nan 8.180 nan 0.000 0.419 343 H N 4.657 123.666 119.070 -0.101 0.000 2.652 343 H HA 0.184 4.740 4.556 -0.000 0.000 0.298 343 H C -1.980 173.228 175.328 -0.200 0.000 1.076 343 H CA -2.296 53.582 56.048 -0.284 0.000 1.360 343 H CB 0.670 30.097 29.762 -0.558 0.000 1.421 343 H HN 0.095 nan 8.280 nan 0.000 0.464 344 P HA 0.124 nan 4.420 nan 0.000 0.276 344 P C 0.275 177.545 177.300 -0.050 0.000 1.230 344 P CA -0.466 62.587 63.100 -0.079 0.000 0.776 344 P CB 1.196 32.727 31.700 -0.282 0.000 0.888 345 R N 2.025 122.503 120.500 -0.037 0.000 2.772 345 R HA 0.483 4.823 4.340 -0.000 0.000 0.358 345 R C 0.589 176.770 176.300 -0.197 0.000 1.143 345 R CA -0.237 55.811 56.100 -0.087 0.000 1.153 345 R CB 0.238 30.500 30.300 -0.064 0.000 1.329 345 R HN 0.917 nan 8.270 nan 0.000 0.615 346 G N 1.490 109.978 108.800 -0.520 0.000 2.603 346 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 346 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 346 G C -2.175 172.165 174.900 -0.933 0.000 1.286 346 G CA -0.769 43.741 45.100 -0.983 0.000 0.871 346 G HN -0.036 nan 8.290 nan 0.000 0.568 347 P HA -0.046 nan 4.420 nan 0.000 0.222 347 P C 0.898 178.147 177.300 -0.085 0.000 1.147 347 P CA 1.207 64.176 63.100 -0.218 0.000 0.790 347 P CB 0.054 31.714 31.700 -0.067 0.000 0.780 348 N N -0.343 118.298 118.700 -0.098 0.000 2.230 348 N HA 0.068 4.808 4.740 -0.000 0.000 0.202 348 N C 0.325 175.840 175.510 0.010 0.000 1.119 348 N CA 0.280 53.323 53.050 -0.012 0.000 0.851 348 N CB 1.142 39.627 38.487 -0.004 0.000 0.990 348 N HN 0.382 nan 8.380 nan 0.000 0.497 349 E N 0.915 121.109 120.200 -0.011 0.000 2.375 349 E HA 0.401 4.751 4.350 -0.000 0.000 0.280 349 E C -1.469 175.158 176.600 0.045 0.000 0.972 349 E CA -0.616 55.801 56.400 0.028 0.000 0.782 349 E CB 2.066 31.774 29.700 0.013 0.000 1.229 349 E HN 0.082 nan 8.360 nan 0.000 0.439 350 I N -1.027 119.594 120.570 0.087 0.000 2.969 350 I HA 0.602 4.772 4.170 -0.000 0.000 0.307 350 I C -0.761 175.422 176.117 0.110 0.000 1.149 350 I CA -0.944 60.419 61.300 0.104 0.000 1.008 350 I CB 2.257 40.350 38.000 0.155 0.000 1.232 350 I HN 0.373 nan 8.210 nan 0.000 0.435 351 E N 2.189 122.453 120.200 0.106 0.000 2.214 351 E HA 0.568 4.918 4.350 -0.000 0.000 0.274 351 E C -1.303 175.370 176.600 0.123 0.000 0.977 351 E CA -1.015 55.481 56.400 0.160 0.000 0.827 351 E CB 2.911 32.790 29.700 0.297 0.000 1.130 351 E HN 0.414 nan 8.360 nan 0.000 0.394 352 V N 2.935 122.813 119.914 -0.061 0.000 2.334 352 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 352 V C -1.156 174.840 176.094 -0.163 0.000 1.016 352 V CA -0.762 61.328 62.300 -0.351 0.000 0.832 352 V CB 0.320 31.470 31.823 -1.122 0.000 0.999 352 V HN 0.600 nan 8.190 nan 0.000 0.439 353 W N 3.924 124.996 121.300 -0.380 0.000 2.278 353 W HA 0.770 5.430 4.660 -0.000 0.000 0.317 353 W C 0.190 176.630 176.519 -0.132 0.000 1.030 353 W CA -0.885 56.368 57.345 -0.153 0.000 1.334 353 W CB 1.477 30.930 29.460 -0.012 0.000 1.215 353 W HN 0.613 nan 8.180 nan 0.000 0.405 354 A N 5.157 128.079 122.820 0.171 0.000 2.350 354 A HA 0.967 5.287 4.320 -0.000 0.000 0.324 354 A C -1.239 176.555 177.584 0.351 0.000 1.118 354 A CA -0.520 51.625 52.037 0.180 0.000 0.783 354 A CB 1.012 20.183 19.000 0.284 0.000 1.236 354 A HN 0.570 nan 8.150 nan 0.000 0.457 355 F N -0.461 119.559 119.950 0.117 0.000 2.715 355 F HA 0.883 5.410 4.527 -0.000 0.000 0.318 355 F C -0.196 175.666 175.800 0.104 0.000 1.141 355 F CA -0.439 57.639 58.000 0.129 0.000 0.950 355 F CB 1.655 40.762 39.000 0.179 0.000 1.374 355 F HN 0.623 nan 8.300 nan 0.000 0.477 356 T N 0.085 114.774 114.554 0.224 0.000 2.886 356 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 356 T C -1.254 173.481 174.700 0.057 0.000 1.012 356 T CA -0.728 61.420 62.100 0.080 0.000 0.982 356 T CB 1.509 70.460 68.868 0.139 0.000 1.018 356 T HN 0.829 nan 8.240 nan 0.000 0.451 357 L N 3.016 124.204 121.223 -0.058 0.000 2.331 357 L HA 0.857 5.197 4.340 -0.000 0.000 0.275 357 L C -0.059 176.669 176.870 -0.238 0.000 1.022 357 L CA -1.394 53.357 54.840 -0.148 0.000 0.812 357 L CB 1.912 43.870 42.059 -0.167 0.000 1.257 357 L HN 0.769 nan 8.230 nan 0.000 0.435 358 V N -2.400 117.365 119.914 -0.249 0.000 2.962 358 V HA 0.490 4.610 4.120 -0.000 0.000 0.313 358 V C -0.685 175.306 176.094 -0.173 0.000 1.099 358 V CA -1.080 61.028 62.300 -0.321 0.000 0.971 358 V CB 2.083 33.734 31.823 -0.286 0.000 1.028 358 V HN 0.537 nan 8.190 nan 0.000 0.430 359 D N 2.069 122.403 120.400 -0.110 0.000 2.450 359 D HA 0.311 4.950 4.640 -0.000 0.000 0.247 359 D C 1.226 177.520 176.300 -0.011 0.000 1.162 359 D CA 0.878 54.876 54.000 -0.002 0.000 0.879 359 D CB 1.864 42.731 40.800 0.113 0.000 1.163 359 D HN 0.919 nan 8.370 nan 0.000 0.472 360 A N 3.445 126.261 122.820 -0.007 0.000 1.978 360 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 360 A C 1.057 178.646 177.584 0.008 0.000 1.170 360 A CA 1.291 53.322 52.037 -0.010 0.000 0.636 360 A CB -0.139 18.859 19.000 -0.003 0.000 0.810 360 A HN 0.581 nan 8.150 nan 0.000 0.448 361 D N -0.360 120.058 120.400 0.031 0.000 3.072 361 D HA 0.492 5.132 4.640 -0.000 0.000 0.250 361 D C -0.015 176.341 176.300 0.093 0.000 1.304 361 D CA 0.280 54.309 54.000 0.048 0.000 0.861 361 D CB -0.416 40.409 40.800 0.041 0.000 1.062 361 D HN 0.323 nan 8.370 nan 0.000 0.481 362 A N 0.935 123.800 122.820 0.075 0.000 2.312 362 A HA 0.651 4.971 4.320 -0.000 0.000 0.328 362 A C -2.515 175.095 177.584 0.044 0.000 1.158 362 A CA -1.605 50.487 52.037 0.091 0.000 0.821 362 A CB 0.605 19.582 19.000 -0.038 0.000 1.170 362 A HN 0.096 nan 8.150 nan 0.000 0.490 363 P HA 0.200 nan 4.420 nan 0.000 0.268 363 P C 0.854 178.159 177.300 0.009 0.000 1.205 363 P CA 0.486 63.614 63.100 0.046 0.000 0.771 363 P CB 0.808 32.554 31.700 0.076 0.000 0.858 364 A N 3.068 125.897 122.820 0.014 0.000 2.024 364 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 364 A C 1.768 179.357 177.584 0.008 0.000 1.164 364 A CA 1.779 53.821 52.037 0.008 0.000 0.643 364 A CB -0.957 18.049 19.000 0.010 0.000 0.806 364 A HN 0.590 nan 8.150 nan 0.000 0.451 365 E N 0.178 120.385 120.200 0.012 0.000 2.051 365 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 365 E C 1.765 178.370 176.600 0.007 0.000 0.991 365 E CA 1.350 57.759 56.400 0.014 0.000 0.799 365 E CB -0.309 29.406 29.700 0.025 0.000 0.748 365 E HN 0.565 nan 8.360 nan 0.000 0.449 366 I N 1.098 121.657 120.570 -0.019 0.000 2.353 366 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 366 I C 1.861 178.015 176.117 0.063 0.000 1.119 366 I CA 1.246 62.513 61.300 -0.055 0.000 1.417 366 I CB -0.905 36.901 38.000 -0.323 0.000 1.078 366 I HN 0.085 nan 8.210 nan 0.000 0.421 367 K N 0.618 121.030 120.400 0.020 0.000 2.026 367 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 367 K C 2.048 178.699 176.600 0.084 0.000 1.048 367 K CA 1.529 57.846 56.287 0.049 0.000 0.929 367 K CB -0.144 32.353 32.500 -0.006 0.000 0.713 367 K HN 0.104 nan 8.250 nan 0.000 0.439 368 E N 1.522 121.748 120.200 0.044 0.000 2.085 368 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 368 E C 1.798 178.415 176.600 0.028 0.000 0.994 368 E CA 1.554 57.971 56.400 0.028 0.000 0.801 368 E CB 0.005 29.709 29.700 0.007 0.000 0.743 368 E HN 0.173 nan 8.360 nan 0.000 0.453 369 E N -0.669 119.554 120.200 0.037 0.000 2.106 369 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 369 E C 2.116 178.745 176.600 0.049 0.000 0.984 369 E CA 0.920 57.338 56.400 0.030 0.000 0.806 369 E CB -0.435 29.282 29.700 0.028 0.000 0.750 369 E HN 0.472 nan 8.360 nan 0.000 0.458 370 Y N 1.064 121.381 120.300 0.028 0.000 2.165 370 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 370 Y C 2.735 178.663 175.900 0.047 0.000 1.155 370 Y CA 1.707 59.831 58.100 0.039 0.000 1.164 370 Y CB -0.072 38.388 38.460 0.001 0.000 0.978 370 Y HN -0.028 nan 8.280 nan 0.000 0.513 371 R N 0.352 120.952 120.500 0.166 0.000 2.066 371 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 371 R C 2.290 178.613 176.300 0.038 0.000 1.131 371 R CA 1.385 57.543 56.100 0.098 0.000 0.955 371 R CB -0.128 30.209 30.300 0.061 0.000 0.851 371 R HN 0.260 nan 8.270 nan 0.000 0.432 372 R N -0.830 119.649 120.500 -0.034 0.000 2.088 372 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 372 R C 2.264 178.465 176.300 -0.165 0.000 1.136 372 R CA 2.220 58.234 56.100 -0.144 0.000 0.926 372 R CB -0.570 29.563 30.300 -0.279 0.000 0.837 372 R HN 0.462 nan 8.270 nan 0.000 0.429 373 H N -0.196 118.837 119.070 -0.062 0.000 2.457 373 H HA 0.005 4.561 4.556 -0.000 0.000 0.294 373 H C 1.846 177.100 175.328 -0.123 0.000 1.064 373 H CA 1.003 56.981 56.048 -0.117 0.000 1.330 373 H CB 0.040 29.708 29.762 -0.157 0.000 1.395 373 H HN 0.271 nan 8.280 nan 0.000 0.541 374 N N 0.254 119.020 118.700 0.111 0.000 2.188 374 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 374 N C 1.708 177.282 175.510 0.106 0.000 1.018 374 N CA 1.013 54.184 53.050 0.202 0.000 0.858 374 N CB 0.115 38.765 38.487 0.271 0.000 0.989 374 N HN 0.328 nan 8.380 nan 0.000 0.426 375 I N 1.019 121.615 120.570 0.043 0.000 2.202 375 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 375 I C 2.677 178.761 176.117 -0.054 0.000 1.091 375 I CA 0.869 62.172 61.300 0.005 0.000 1.368 375 I CB -0.166 37.827 38.000 -0.012 0.000 1.058 375 I HN 0.074 nan 8.210 nan 0.000 0.410 376 R N 0.779 121.226 120.500 -0.089 0.000 2.115 376 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 376 R C 1.828 178.040 176.300 -0.146 0.000 1.111 376 R CA 1.417 57.456 56.100 -0.101 0.000 0.976 376 R CB 0.023 30.271 30.300 -0.087 0.000 0.870 376 R HN 0.426 nan 8.270 nan 0.000 0.445 377 N N -1.088 117.425 118.700 -0.312 0.000 2.499 377 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 377 N C 0.521 175.703 175.510 -0.546 0.000 1.034 377 N CA 0.831 53.508 53.050 -0.622 0.000 0.882 377 N CB 0.311 37.932 38.487 -1.443 0.000 1.125 377 N HN 0.132 nan 8.380 nan 0.000 0.436 378 F N 0.907 120.905 119.950 0.080 0.000 2.706 378 F HA 0.288 4.815 4.527 -0.000 0.000 0.313 378 F C 1.397 177.267 175.800 0.117 0.000 1.096 378 F CA -0.789 57.303 58.000 0.153 0.000 1.219 378 F CB -0.336 38.780 39.000 0.194 0.000 1.051 378 F HN -0.189 nan 8.300 nan 0.000 0.568 379 S N 0.558 116.307 115.700 0.081 0.000 2.640 379 S HA 0.522 4.992 4.470 -0.000 0.000 0.262 379 S C 1.733 176.025 174.600 -0.513 0.000 1.232 379 S CA -0.069 58.036 58.200 -0.159 0.000 0.988 379 S CB 1.022 64.160 63.200 -0.103 0.000 1.034 379 S HN 0.145 nan 8.310 nan 0.000 0.569 380 A N 0.278 122.550 122.820 -0.914 0.000 1.972 380 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 380 A C 1.936 179.248 177.584 -0.453 0.000 1.169 380 A CA 1.389 52.783 52.037 -1.072 0.000 0.635 380 A CB -1.519 16.898 19.000 -0.971 0.000 0.810 380 A HN 1.184 nan 8.150 nan 0.000 0.446 381 G N -0.481 108.148 108.800 -0.285 0.000 3.284 381 G HA2 0.410 4.370 3.960 -0.000 0.000 0.236 381 G HA3 0.410 4.370 3.960 -0.000 0.000 0.236 381 G C 0.676 175.509 174.900 -0.112 0.000 1.158 381 G CA 0.394 45.399 45.100 -0.158 0.000 0.774 381 G HN 0.694 nan 8.290 nan 0.000 0.545 382 G N -0.001 108.731 108.800 -0.114 0.000 2.491 382 G HA2 0.314 4.274 3.960 -0.000 0.000 0.242 382 G HA3 0.314 4.274 3.960 -0.000 0.000 0.242 382 G C 1.288 176.183 174.900 -0.009 0.000 1.266 382 G CA 0.266 45.330 45.100 -0.059 0.000 0.844 382 G HN 0.556 nan 8.290 nan 0.000 0.571 383 V N 0.096 120.011 119.914 0.003 0.000 2.809 383 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 383 V C 1.896 178.008 176.094 0.031 0.000 1.080 383 V CA 1.235 63.545 62.300 0.018 0.000 1.102 383 V CB -0.882 30.950 31.823 0.015 0.000 0.705 383 V HN 0.503 nan 8.190 nan 0.000 0.475 384 F N 1.126 121.008 119.950 -0.113 0.000 2.164 384 F HA 0.208 4.735 4.527 -0.000 0.000 0.287 384 F C 2.497 178.413 175.800 0.194 0.000 1.086 384 F CA 1.580 59.542 58.000 -0.063 0.000 1.249 384 F CB -0.667 38.172 39.000 -0.268 0.000 1.059 384 F HN 0.179 nan 8.300 nan 0.000 0.490 385 E N 0.557 120.978 120.200 0.369 0.000 2.130 385 E HA -0.250 4.099 4.350 -0.000 0.000 0.196 385 E C 2.037 178.724 176.600 0.145 0.000 0.998 385 E CA 1.657 58.253 56.400 0.326 0.000 0.806 385 E CB -0.325 29.573 29.700 0.330 0.000 0.738 385 E HN 0.416 nan 8.360 nan 0.000 0.459 386 Q N -0.226 119.610 119.800 0.061 0.000 2.096 386 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 386 Q C 1.629 177.607 176.000 -0.036 0.000 0.993 386 Q CA 1.821 57.621 55.803 -0.005 0.000 0.862 386 Q CB -0.164 28.558 28.738 -0.027 0.000 0.915 386 Q HN 0.396 nan 8.270 nan 0.000 0.416 387 D N -0.026 120.357 120.400 -0.027 0.000 2.194 387 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 387 D C 1.361 177.514 176.300 -0.244 0.000 0.964 387 D CA 0.666 54.592 54.000 -0.122 0.000 0.846 387 D CB -0.212 40.505 40.800 -0.138 0.000 0.962 387 D HN 0.195 nan 8.370 nan 0.000 0.490 388 D N 0.496 120.770 120.400 -0.211 0.000 2.092 388 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 388 D C 2.107 177.769 176.300 -1.063 0.000 0.994 388 D CA 1.466 55.102 54.000 -0.607 0.000 0.828 388 D CB -0.287 40.260 40.800 -0.422 0.000 0.963 388 D HN 0.263 nan 8.370 nan 0.000 0.450 389 G N 0.639 109.090 108.800 -0.582 0.000 2.422 389 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 389 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 389 G C 1.553 176.357 174.900 -0.161 0.000 1.140 389 G CA 0.757 45.691 45.100 -0.277 0.000 0.775 389 G HN 0.201 nan 8.290 nan 0.000 0.545 390 E N 1.481 121.575 120.200 -0.176 0.000 2.058 390 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 390 E C 2.158 178.664 176.600 -0.156 0.000 0.997 390 E CA 1.815 58.139 56.400 -0.126 0.000 0.801 390 E CB -0.614 29.012 29.700 -0.123 0.000 0.746 390 E HN 0.603 nan 8.360 nan 0.000 0.450 391 N N -0.823 117.717 118.700 -0.267 0.000 2.043 391 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 391 N C 1.438 176.857 175.510 -0.152 0.000 1.037 391 N CA 1.551 54.448 53.050 -0.254 0.000 0.851 391 N CB -0.326 37.945 38.487 -0.359 0.000 1.027 391 N HN 0.288 nan 8.380 nan 0.000 0.422 392 W N 0.864 122.027 121.300 -0.228 0.000 2.402 392 W HA 0.030 4.690 4.660 -0.000 0.000 0.286 392 W C 2.017 178.402 176.519 -0.222 0.000 1.221 392 W CA 0.132 57.287 57.345 -0.316 0.000 1.257 392 W CB -1.244 28.099 29.460 -0.196 0.000 1.120 392 W HN -0.063 nan 8.180 nan 0.000 0.551 393 V N 0.689 120.654 119.914 0.084 0.000 2.343 393 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 393 V C 2.355 178.442 176.094 -0.012 0.000 1.051 393 V CA 1.942 64.270 62.300 0.048 0.000 1.036 393 V CB -0.555 31.297 31.823 0.048 0.000 0.654 393 V HN 0.015 nan 8.190 nan 0.000 0.451 394 E N -0.218 119.952 120.200 -0.051 0.000 2.158 394 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 394 E C 2.169 178.709 176.600 -0.101 0.000 0.982 394 E CA 0.864 57.223 56.400 -0.068 0.000 0.823 394 E CB -0.156 29.499 29.700 -0.076 0.000 0.766 394 E HN 0.573 nan 8.360 nan 0.000 0.468 395 I N 0.982 121.447 120.570 -0.176 0.000 2.163 395 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 395 I C 2.627 178.639 176.117 -0.175 0.000 1.085 395 I CA 1.197 62.335 61.300 -0.271 0.000 1.347 395 I CB -0.234 37.389 38.000 -0.628 0.000 1.044 395 I HN 0.066 nan 8.210 nan 0.000 0.408 396 Q N 1.297 121.023 119.800 -0.124 0.000 2.084 396 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 396 Q C 2.040 178.049 176.000 0.014 0.000 0.978 396 Q CA 1.753 57.559 55.803 0.005 0.000 0.844 396 Q CB -0.176 28.592 28.738 0.050 0.000 0.898 396 Q HN 0.193 nan 8.270 nan 0.000 0.426 397 K N -0.682 119.716 120.400 -0.004 0.000 2.103 397 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 397 K C 1.811 178.412 176.600 0.002 0.000 1.048 397 K CA 1.837 58.126 56.287 0.003 0.000 0.930 397 K CB -0.967 31.531 32.500 -0.004 0.000 0.716 397 K HN 0.288 nan 8.250 nan 0.000 0.444 398 G N 0.399 109.190 108.800 -0.015 0.000 2.422 398 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 398 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 398 G C 1.276 176.181 174.900 0.008 0.000 1.140 398 G CA 0.677 45.770 45.100 -0.012 0.000 0.775 398 G HN 0.316 nan 8.290 nan 0.000 0.545 399 L N 0.067 121.303 121.223 0.021 0.000 2.622 399 L HA 0.093 4.433 4.340 -0.000 0.000 0.233 399 L C 2.760 179.666 176.870 0.060 0.000 1.156 399 L CA 0.097 54.968 54.840 0.051 0.000 0.866 399 L CB -0.185 41.927 42.059 0.090 0.000 0.980 399 L HN 0.195 nan 8.230 nan 0.000 0.448 400 R N 0.334 120.864 120.500 0.051 0.000 2.153 400 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 400 R C 1.267 177.610 176.300 0.071 0.000 1.072 400 R CA 0.482 56.617 56.100 0.058 0.000 0.990 400 R CB -0.218 30.110 30.300 0.046 0.000 0.889 400 R HN 0.301 nan 8.270 nan 0.000 0.452 401 G N -0.241 108.596 108.800 0.061 0.000 2.483 401 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.248 401 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.248 401 G C 0.044 175.007 174.900 0.106 0.000 1.248 401 G CA -0.395 44.752 45.100 0.078 0.000 0.838 401 G HN 0.172 nan 8.290 nan 0.000 0.566 402 Y N 1.627 121.941 120.300 0.023 0.000 2.114 402 Y HA -0.097 4.453 4.550 -0.000 0.000 0.284 402 Y C 2.457 178.371 175.900 0.024 0.000 1.143 402 Y CA 1.954 60.069 58.100 0.025 0.000 1.135 402 Y CB 0.152 38.623 38.460 0.020 0.000 0.980 402 Y HN 0.378 nan 8.280 nan 0.000 0.499 403 K N 0.493 120.763 120.400 -0.216 0.000 2.148 403 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 403 K C 2.258 178.743 176.600 -0.192 0.000 1.050 403 K CA 0.971 57.075 56.287 -0.305 0.000 0.942 403 K CB -0.742 31.697 32.500 -0.102 0.000 0.724 403 K HN 0.454 nan 8.250 nan 0.000 0.446 404 A N 1.376 124.137 122.820 -0.098 0.000 2.070 404 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 404 A C 1.650 179.201 177.584 -0.056 0.000 1.159 404 A CA 1.335 53.339 52.037 -0.057 0.000 0.656 404 A CB -0.109 18.880 19.000 -0.019 0.000 0.800 404 A HN 0.214 nan 8.150 nan 0.000 0.453 405 K N -0.232 120.115 120.400 -0.089 0.000 2.373 405 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 405 K C 1.521 178.054 176.600 -0.112 0.000 1.025 405 K CA 0.669 56.922 56.287 -0.056 0.000 1.115 405 K CB 0.356 32.856 32.500 -0.001 0.000 0.858 405 K HN 0.566 nan 8.250 nan 0.000 0.525 406 S N -0.080 115.497 115.700 -0.204 0.000 2.501 406 S HA 0.040 4.509 4.470 -0.000 0.000 0.220 406 S C 0.705 175.236 174.600 -0.116 0.000 0.997 406 S CA 0.010 58.069 58.200 -0.235 0.000 0.919 406 S CB 0.180 63.141 63.200 -0.398 0.000 0.778 406 S HN 0.153 nan 8.310 nan 0.000 0.523 407 Q N 1.532 121.281 119.800 -0.084 0.000 2.394 407 Q HA 0.506 4.846 4.340 -0.000 0.000 0.273 407 Q C -2.924 173.054 176.000 -0.036 0.000 1.089 407 Q CA -2.759 53.013 55.803 -0.052 0.000 0.812 407 Q CB 2.113 30.822 28.738 -0.048 0.000 1.353 407 Q HN 0.204 nan 8.270 nan 0.000 0.438 408 P HA 0.038 nan 4.420 nan 0.000 0.268 408 P C -0.757 176.527 177.300 -0.025 0.000 1.205 408 P CA 0.208 63.290 63.100 -0.030 0.000 0.771 408 P CB 0.672 32.355 31.700 -0.028 0.000 0.858 409 L N 2.604 123.811 121.223 -0.026 0.000 2.395 409 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 409 L C 1.144 178.001 176.870 -0.022 0.000 1.133 409 L CA -0.500 54.332 54.840 -0.014 0.000 0.812 409 L CB 0.176 42.242 42.059 0.010 0.000 1.125 409 L HN 0.412 nan 8.230 nan 0.000 0.452 410 N N 1.549 120.245 118.700 -0.006 0.000 2.401 410 N HA 0.351 5.091 4.740 -0.000 0.000 0.255 410 N C -0.328 175.184 175.510 0.005 0.000 1.110 410 N CA -0.115 52.933 53.050 -0.003 0.000 0.949 410 N CB 0.914 39.404 38.487 0.006 0.000 1.110 410 N HN 0.693 nan 8.380 nan 0.000 0.490 411 A N 3.685 126.502 122.820 -0.005 0.000 3.113 411 A HA 0.191 4.510 4.320 -0.000 0.000 0.307 411 A C 0.411 177.997 177.584 0.003 0.000 1.025 411 A CA -0.433 51.611 52.037 0.011 0.000 1.012 411 A CB 0.145 19.156 19.000 0.019 0.000 1.085 411 A HN 0.829 nan 8.150 nan 0.000 0.519 412 Q N -0.289 119.508 119.800 -0.006 0.000 2.282 412 Q HA 0.272 4.612 4.340 -0.000 0.000 0.206 412 Q C 0.271 176.258 176.000 -0.022 0.000 0.878 412 Q CA -0.011 55.785 55.803 -0.012 0.000 0.944 412 Q CB 0.295 29.026 28.738 -0.010 0.000 1.100 412 Q HN 0.761 nan 8.270 nan 0.000 0.509 413 M N 0.056 119.634 119.600 -0.036 0.000 2.238 413 M HA 0.076 4.556 4.480 -0.000 0.000 0.350 413 M C 0.779 177.058 176.300 -0.035 0.000 1.321 413 M CA 1.071 56.335 55.300 -0.060 0.000 1.097 413 M CB 0.505 33.027 32.600 -0.130 0.000 1.713 413 M HN 0.446 nan 8.290 nan 0.000 0.455 414 G N 3.247 112.037 108.800 -0.017 0.000 2.148 414 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 414 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 414 G C -0.282 174.615 174.900 -0.006 0.000 0.981 414 G CA -0.408 44.694 45.100 0.002 0.000 0.670 414 G HN 0.581 nan 8.290 nan 0.000 0.528 415 L N 1.090 122.306 121.223 -0.012 0.000 2.584 415 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 415 L C 1.716 178.580 176.870 -0.010 0.000 1.195 415 L CA 1.725 56.557 54.840 -0.014 0.000 0.920 415 L CB 0.101 42.152 42.059 -0.014 0.000 1.173 415 L HN 1.499 nan 8.230 nan 0.000 0.489 416 G N 4.111 112.904 108.800 -0.012 0.000 2.168 416 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 416 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 416 G C 1.276 176.178 174.900 0.003 0.000 0.997 416 G CA 0.822 45.918 45.100 -0.006 0.000 0.708 416 G HN 0.673 nan 8.290 nan 0.000 0.520 417 R N -0.266 120.238 120.500 0.006 0.000 2.254 417 R HA 0.223 4.563 4.340 -0.000 0.000 0.193 417 R C 1.119 177.439 176.300 0.034 0.000 0.929 417 R CA 0.482 56.593 56.100 0.018 0.000 1.038 417 R CB 0.259 30.571 30.300 0.019 0.000 1.009 417 R HN 0.337 nan 8.270 nan 0.000 0.512 418 S N 1.765 117.480 115.700 0.025 0.000 2.572 418 S HA 0.062 4.532 4.470 -0.000 0.000 0.279 418 S C -0.115 174.518 174.600 0.055 0.000 1.341 418 S CA -0.163 58.059 58.200 0.038 0.000 1.043 418 S CB 0.996 64.200 63.200 0.006 0.000 0.887 418 S HN 0.212 nan 8.310 nan 0.000 0.516 419 Q N -0.353 119.502 119.800 0.093 0.000 2.416 419 Q HA 0.552 4.892 4.340 -0.000 0.000 0.281 419 Q C -0.526 175.557 176.000 0.139 0.000 1.067 419 Q CA -0.986 54.877 55.803 0.101 0.000 0.809 419 Q CB 0.981 29.779 28.738 0.099 0.000 1.418 419 Q HN 0.500 nan 8.270 nan 0.000 0.411 420 T N -1.837 112.790 114.554 0.123 0.000 3.287 420 T HA 0.436 4.786 4.350 -0.000 0.000 0.253 420 T C 0.623 175.412 174.700 0.150 0.000 0.975 420 T CA 0.167 62.355 62.100 0.146 0.000 0.912 420 T CB -0.165 68.773 68.868 0.116 0.000 1.071 420 T HN 0.795 nan 8.240 nan 0.000 0.578 421 G N 0.084 108.981 108.800 0.162 0.000 4.530 421 G HA2 0.189 4.149 3.960 -0.000 0.000 0.284 421 G HA3 0.189 4.149 3.960 -0.000 0.000 0.284 421 G C -0.278 174.713 174.900 0.152 0.000 1.008 421 G CA -0.673 44.507 45.100 0.134 0.000 0.770 421 G HN 0.655 nan 8.290 nan 0.000 0.424 422 H N 2.093 121.242 119.070 0.132 0.000 2.964 422 H HA 0.203 4.759 4.556 -0.000 0.000 0.328 422 H C -0.540 174.836 175.328 0.080 0.000 1.030 422 H CA -0.536 55.597 56.048 0.142 0.000 1.445 422 H CB 1.746 31.660 29.762 0.255 0.000 1.449 422 H HN 0.027 nan 8.280 nan 0.000 0.581 423 P HA -0.118 nan 4.420 nan 0.000 0.222 423 P C 0.049 177.346 177.300 -0.006 0.000 1.147 423 P CA 1.154 64.237 63.100 -0.029 0.000 0.790 423 P CB 0.603 32.234 31.700 -0.115 0.000 0.780 424 D N -1.650 118.812 120.400 0.103 0.000 2.454 424 D HA 0.134 4.774 4.640 -0.000 0.000 0.219 424 D C 0.154 176.029 176.300 -0.707 0.000 1.081 424 D CA 0.428 54.186 54.000 -0.403 0.000 0.867 424 D CB 0.303 40.662 40.800 -0.735 0.000 1.054 424 D HN 0.228 nan 8.370 nan 0.000 0.500 425 F N 2.063 122.174 119.950 0.268 0.000 2.536 425 F HA 0.350 4.877 4.527 -0.000 0.000 0.322 425 F C -2.294 173.637 175.800 0.219 0.000 1.144 425 F CA -2.256 55.847 58.000 0.172 0.000 0.924 425 F CB 2.445 41.603 39.000 0.263 0.000 1.181 425 F HN -0.319 nan 8.300 nan 0.000 0.438 426 P HA 0.509 nan 4.420 nan 0.000 0.285 426 P C 0.211 177.757 177.300 0.410 0.000 1.259 426 P CA 0.215 63.459 63.100 0.241 0.000 0.794 426 P CB 1.779 33.511 31.700 0.054 0.000 0.940 427 G N 2.558 111.593 108.800 0.392 0.000 2.428 427 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.202 427 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.202 427 G C -0.855 174.272 174.900 0.378 0.000 1.247 427 G CA -0.722 44.675 45.100 0.495 0.000 1.020 427 G HN 0.655 nan 8.290 nan 0.000 0.529 428 N N 0.364 119.234 118.700 0.283 0.000 2.415 428 N HA 0.499 5.239 4.740 -0.000 0.000 0.250 428 N C -0.290 175.297 175.510 0.129 0.000 1.127 428 N CA 0.073 53.198 53.050 0.125 0.000 0.945 428 N CB 0.797 39.275 38.487 -0.014 0.000 1.196 428 N HN 0.683 nan 8.380 nan 0.000 0.499 429 V N 1.747 121.767 119.914 0.176 0.000 2.495 429 V HA 0.843 4.963 4.120 -0.000 0.000 0.298 429 V C 0.867 177.015 176.094 0.089 0.000 1.031 429 V CA -0.652 61.740 62.300 0.153 0.000 0.871 429 V CB 1.403 33.376 31.823 0.249 0.000 0.988 429 V HN 0.656 nan 8.190 nan 0.000 0.432 430 G N 1.850 110.649 108.800 -0.003 0.000 3.135 430 G HA2 0.495 4.455 3.960 -0.000 0.000 0.278 430 G HA3 0.495 4.455 3.960 -0.000 0.000 0.278 430 G C -1.639 173.252 174.900 -0.015 0.000 1.302 430 G CA -0.670 44.443 45.100 0.022 0.000 0.880 430 G HN 0.413 nan 8.290 nan 0.000 0.574 431 Y N -0.157 120.072 120.300 -0.117 0.000 2.379 431 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 431 Y C 1.634 177.370 175.900 -0.272 0.000 1.238 431 Y CA 0.073 58.076 58.100 -0.162 0.000 1.405 431 Y CB 1.662 40.076 38.460 -0.076 0.000 1.310 431 Y HN 0.255 nan 8.280 nan 0.000 0.569 432 V N 5.778 125.095 119.914 -0.995 0.000 2.407 432 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 432 V C -0.175 175.451 176.094 -0.781 0.000 1.055 432 V CA 1.512 63.210 62.300 -1.003 0.000 1.049 432 V CB -0.675 30.446 31.823 -1.169 0.000 0.662 432 V HN 0.636 nan 8.190 nan 0.000 0.455 433 Y N 1.154 121.034 120.300 -0.700 0.000 2.676 433 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 433 Y C 0.295 176.096 175.900 -0.164 0.000 1.057 433 Y CA -0.454 57.470 58.100 -0.293 0.000 1.314 433 Y CB -0.035 38.360 38.460 -0.108 0.000 1.164 433 Y HN 0.291 nan 8.280 nan 0.000 0.509 434 A N 1.660 124.453 122.820 -0.045 0.000 2.586 434 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 434 A C -0.305 177.249 177.584 -0.050 0.000 1.086 434 A CA -0.908 51.101 52.037 -0.047 0.000 0.665 434 A CB 1.193 20.181 19.000 -0.021 0.000 1.279 434 A HN 0.544 nan 8.150 nan 0.000 0.423 435 E N -0.471 119.707 120.200 -0.038 0.000 2.812 435 E HA 0.092 4.442 4.350 -0.000 0.000 0.211 435 E C 0.483 177.075 176.600 -0.013 0.000 0.986 435 E CA -0.087 56.308 56.400 -0.008 0.000 1.119 435 E CB 0.960 30.665 29.700 0.009 0.000 1.046 435 E HN 0.649 nan 8.360 nan 0.000 0.474 436 E N 1.565 121.742 120.200 -0.039 0.000 2.051 436 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 436 E C 1.898 178.448 176.600 -0.083 0.000 0.991 436 E CA 1.775 58.140 56.400 -0.059 0.000 0.799 436 E CB -0.071 29.587 29.700 -0.070 0.000 0.748 436 E HN 0.278 nan 8.360 nan 0.000 0.449 437 A N 0.890 123.652 122.820 -0.096 0.000 1.908 437 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 437 A C 2.474 180.006 177.584 -0.087 0.000 1.181 437 A CA 2.448 54.413 52.037 -0.120 0.000 0.627 437 A CB -1.166 17.780 19.000 -0.089 0.000 0.818 437 A HN 0.407 nan 8.150 nan 0.000 0.445 438 A N -0.429 122.373 122.820 -0.029 0.000 1.902 438 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 438 A C 2.235 179.863 177.584 0.074 0.000 1.181 438 A CA 1.528 53.568 52.037 0.006 0.000 0.623 438 A CB -0.492 18.577 19.000 0.115 0.000 0.818 438 A HN 0.548 nan 8.150 nan 0.000 0.443 439 R N -1.032 119.510 120.500 0.069 0.000 2.105 439 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 439 R C 2.273 178.598 176.300 0.043 0.000 1.135 439 R CA 1.205 57.352 56.100 0.079 0.000 0.967 439 R CB -0.504 29.803 30.300 0.013 0.000 0.861 439 R HN 0.549 nan 8.270 nan 0.000 0.442 440 G N 0.202 108.970 108.800 -0.053 0.000 2.464 440 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 440 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 440 G C 1.353 176.153 174.900 -0.166 0.000 1.138 440 G CA -0.029 45.007 45.100 -0.108 0.000 0.793 440 G HN 0.136 nan 8.290 nan 0.000 0.539 441 M N -0.603 118.876 119.600 -0.201 0.000 2.077 441 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 441 M C 2.354 178.467 176.300 -0.311 0.000 1.070 441 M CA 1.421 56.538 55.300 -0.305 0.000 1.125 441 M CB -0.145 32.258 32.600 -0.329 0.000 1.339 441 M HN 0.373 nan 8.290 nan 0.000 0.409 442 Y N -1.494 118.780 120.300 -0.044 0.000 2.242 442 Y HA -0.290 4.260 4.550 -0.000 0.000 0.291 442 Y C 2.456 178.381 175.900 0.043 0.000 1.137 442 Y CA 1.753 59.838 58.100 -0.025 0.000 1.181 442 Y CB -0.665 37.733 38.460 -0.103 0.000 0.989 442 Y HN 0.455 nan 8.280 nan 0.000 0.527 443 H N -1.044 118.050 119.070 0.040 0.000 2.353 443 H HA -0.215 4.341 4.556 -0.000 0.000 0.300 443 H C 2.202 177.458 175.328 -0.121 0.000 1.090 443 H CA 2.316 58.347 56.048 -0.027 0.000 1.327 443 H CB -0.267 29.457 29.762 -0.063 0.000 1.383 443 H HN 0.346 nan 8.280 nan 0.000 0.508 444 H N -1.103 117.739 119.070 -0.380 0.000 2.321 444 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 444 H C 2.073 177.061 175.328 -0.568 0.000 1.087 444 H CA 2.025 57.683 56.048 -0.651 0.000 1.319 444 H CB -0.810 28.353 29.762 -0.998 0.000 1.379 444 H HN 0.556 nan 8.280 nan 0.000 0.501 445 W N 0.769 121.665 121.300 -0.674 0.000 2.302 445 W HA -0.352 4.308 4.660 -0.000 0.000 0.320 445 W C 2.497 178.856 176.519 -0.267 0.000 1.241 445 W CA 2.629 59.825 57.345 -0.249 0.000 1.264 445 W CB -0.471 29.031 29.460 0.069 0.000 1.154 445 W HN 0.288 nan 8.180 nan 0.000 0.483 446 M N 1.055 120.574 119.600 -0.135 0.000 2.080 446 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 446 M C 1.998 178.012 176.300 -0.478 0.000 1.068 446 M CA 2.056 57.159 55.300 -0.328 0.000 1.109 446 M CB -0.994 31.533 32.600 -0.121 0.000 1.342 446 M HN 0.137 nan 8.290 nan 0.000 0.405 447 R N -0.234 119.939 120.500 -0.545 0.000 2.082 447 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 447 R C 2.344 178.346 176.300 -0.497 0.000 1.136 447 R CA 2.096 57.898 56.100 -0.496 0.000 0.935 447 R CB -0.551 29.455 30.300 -0.490 0.000 0.842 447 R HN 0.488 nan 8.270 nan 0.000 0.430 448 M N -0.102 119.115 119.600 -0.638 0.000 2.106 448 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 448 M C 2.249 178.246 176.300 -0.505 0.000 1.068 448 M CA 1.625 56.580 55.300 -0.574 0.000 1.100 448 M CB -0.278 32.004 32.600 -0.530 0.000 1.351 448 M HN 0.164 nan 8.290 nan 0.000 0.404 449 M N -0.469 118.763 119.600 -0.612 0.000 2.492 449 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 449 M C 1.876 177.930 176.300 -0.410 0.000 1.090 449 M CA 1.277 56.216 55.300 -0.601 0.000 1.110 449 M CB -0.649 31.358 32.600 -0.988 0.000 1.407 449 M HN 0.338 nan 8.290 nan 0.000 0.470 450 S N -1.942 113.544 115.700 -0.357 0.000 2.578 450 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 450 S C 0.271 174.751 174.600 -0.200 0.000 1.022 450 S CA -0.501 57.557 58.200 -0.237 0.000 0.967 450 S CB 0.408 63.487 63.200 -0.201 0.000 0.914 450 S HN 0.368 nan 8.310 nan 0.000 0.515 451 E N 2.473 122.525 120.200 -0.247 0.000 2.149 451 E HA 0.320 4.670 4.350 -0.000 0.000 0.255 451 E C -2.317 174.130 176.600 -0.254 0.000 0.888 451 E CA -2.224 54.047 56.400 -0.215 0.000 0.742 451 E CB 1.682 31.260 29.700 -0.204 0.000 1.164 451 E HN 0.145 nan 8.360 nan 0.000 0.422 452 P HA -0.044 nan 4.420 nan 0.000 0.229 452 P C 0.141 177.325 177.300 -0.193 0.000 1.160 452 P CA 0.446 63.438 63.100 -0.180 0.000 0.777 452 P CB 0.525 32.160 31.700 -0.108 0.000 0.814 453 S N -1.498 114.102 115.700 -0.167 0.000 2.454 453 S HA 0.278 4.748 4.470 -0.000 0.000 0.306 453 S C 0.123 174.669 174.600 -0.089 0.000 1.100 453 S CA -0.706 57.443 58.200 -0.086 0.000 1.087 453 S CB 0.288 63.480 63.200 -0.013 0.000 1.019 453 S HN 0.010 nan 8.310 nan 0.000 0.480 454 W N 3.210 124.536 121.300 0.043 0.000 2.425 454 W HA -0.016 4.644 4.660 -0.000 0.000 0.277 454 W C 2.374 178.919 176.519 0.043 0.000 1.231 454 W CA 0.672 58.056 57.345 0.064 0.000 1.248 454 W CB -0.170 29.329 29.460 0.066 0.000 1.117 454 W HN 0.914 nan 8.180 nan 0.000 0.568 455 A N 0.498 123.459 122.820 0.234 0.000 1.903 455 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 455 A C 1.962 179.615 177.584 0.115 0.000 1.191 455 A CA 3.197 55.317 52.037 0.139 0.000 0.638 455 A CB -1.468 17.585 19.000 0.089 0.000 0.823 455 A HN 0.355 nan 8.150 nan 0.000 0.451 456 T N -2.907 111.703 114.554 0.092 0.000 2.937 456 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 456 T C 1.834 176.612 174.700 0.130 0.000 1.051 456 T CA 1.047 63.194 62.100 0.078 0.000 1.141 456 T CB -0.345 68.541 68.868 0.030 0.000 0.879 456 T HN 0.235 nan 8.240 nan 0.000 0.459 457 L N 1.139 122.454 121.223 0.152 0.000 2.291 457 L HA 0.167 4.507 4.340 -0.000 0.000 0.214 457 L C 1.266 178.479 176.870 0.573 0.000 1.120 457 L CA 0.375 55.367 54.840 0.253 0.000 0.799 457 L CB -0.220 41.771 42.059 -0.112 0.000 0.925 457 L HN 0.449 nan 8.230 nan 0.000 0.446 458 K N 0.621 121.277 120.400 0.426 0.000 2.258 458 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 458 K C -2.309 174.122 176.600 -0.282 0.000 1.007 458 K CA -1.547 54.785 56.287 0.076 0.000 0.941 458 K CB -0.093 32.431 32.500 0.039 0.000 0.966 458 K HN -0.182 nan 8.250 nan 0.000 0.480 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.690 63.100 -0.684 0.000 0.800 459 P CB 0.000 31.270 31.700 -0.717 0.000 0.726