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_A 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 0.000 175.335 175.510 -0.292 0.000 1.280 18 N CA 0.000 52.952 53.050 -0.163 0.000 0.885 18 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 19 W N 1.487 122.781 121.300 -0.011 0.000 2.296 19 W HA 0.379 4.973 4.660 -0.109 0.000 0.316 19 W C 0.115 176.612 176.519 -0.037 0.000 1.022 19 W CA -0.488 56.845 57.345 -0.020 0.000 1.324 19 W CB 1.289 30.736 29.460 -0.022 0.000 1.227 19 W HN 0.433 nan 8.180 nan 0.000 0.409 20 T N 0.731 115.377 114.554 0.154 0.000 2.899 20 T HA 0.157 4.439 4.350 -0.112 0.000 0.295 20 T C -1.629 173.119 174.700 0.080 0.000 1.033 20 T CA -1.357 60.791 62.100 0.081 0.000 1.084 20 T CB 1.370 70.258 68.868 0.034 0.000 0.979 20 T HN 0.084 nan 8.240 nan 0.000 0.532 21 P HA -0.156 nan 4.420 nan 0.000 0.218 21 P C 1.214 178.508 177.300 -0.010 0.000 1.154 21 P CA 1.277 64.363 63.100 -0.023 0.000 0.872 21 P CB 0.045 31.721 31.700 -0.041 0.000 0.790 22 E N -0.782 119.424 120.200 0.011 0.000 2.106 22 E HA -0.082 4.201 4.350 -0.112 0.000 0.192 22 E C 2.131 178.760 176.600 0.048 0.000 0.984 22 E CA 1.334 57.743 56.400 0.016 0.000 0.806 22 E CB -1.007 28.701 29.700 0.012 0.000 0.750 22 E HN 0.173 nan 8.360 nan 0.000 0.458 23 A N 0.631 123.510 122.820 0.098 0.000 1.898 23 A HA -0.139 4.114 4.320 -0.112 0.000 0.216 23 A C 2.221 179.936 177.584 0.218 0.000 1.181 23 A CA 1.091 53.241 52.037 0.189 0.000 0.620 23 A CB -0.606 18.556 19.000 0.270 0.000 0.819 23 A HN 0.180 nan 8.150 nan 0.000 0.442 24 I N -0.687 119.970 120.570 0.145 0.000 2.179 24 I HA -0.282 3.821 4.170 -0.112 0.000 0.242 24 I C 2.693 178.783 176.117 -0.045 0.000 1.088 24 I CA 1.339 62.624 61.300 -0.024 0.000 1.357 24 I CB -0.351 37.551 38.000 -0.163 0.000 1.051 24 I HN 0.277 nan 8.210 nan 0.000 0.409 25 R N 0.571 121.044 120.500 -0.046 0.000 2.139 25 R HA -0.154 4.119 4.340 -0.112 0.000 0.243 25 R C 2.211 178.505 176.300 -0.009 0.000 1.145 25 R CA 1.487 57.556 56.100 -0.053 0.000 0.976 25 R CB -0.725 29.547 30.300 -0.047 0.000 0.866 25 R HN 0.480 nan 8.270 nan 0.000 0.449 26 G N 0.393 109.207 108.800 0.023 0.000 2.650 26 G HA2 -0.090 3.803 3.960 -0.112 0.000 0.214 26 G HA3 -0.090 3.803 3.960 -0.112 0.000 0.214 26 G C 1.320 176.240 174.900 0.034 0.000 1.136 26 G CA -0.102 45.018 45.100 0.034 0.000 0.789 26 G HN 0.148 nan 8.290 nan 0.000 0.536 27 L N -0.006 121.241 121.223 0.040 0.000 2.376 27 L HA 0.157 4.429 4.340 -0.112 0.000 0.219 27 L C 0.144 176.997 176.870 -0.029 0.000 1.133 27 L CA 0.172 55.023 54.840 0.019 0.000 0.816 27 L CB 0.114 42.197 42.059 0.040 0.000 0.933 27 L HN -0.040 nan 8.230 nan 0.000 0.449 28 V N -0.842 119.073 119.914 0.001 0.000 2.760 28 V HA 0.330 4.382 4.120 -0.112 0.000 0.309 28 V C -1.294 174.807 176.094 0.012 0.000 1.077 28 V CA -0.723 61.568 62.300 -0.015 0.000 0.910 28 V CB 2.529 34.385 31.823 0.054 0.000 1.008 28 V HN -0.098 nan 8.190 nan 0.000 0.424 29 D N 2.827 123.230 120.400 0.004 0.000 2.346 29 D HA 0.267 4.839 4.640 -0.112 0.000 0.255 29 D C 0.888 177.205 176.300 0.028 0.000 1.276 29 D CA -0.384 53.630 54.000 0.024 0.000 0.941 29 D CB 1.759 42.563 40.800 0.006 0.000 1.199 29 D HN 0.680 nan 8.370 nan 0.000 0.537 30 Q N 1.512 121.349 119.800 0.062 0.000 2.291 30 Q HA -0.076 4.196 4.340 -0.112 0.000 0.205 30 Q C 0.818 176.820 176.000 0.002 0.000 0.970 30 Q CA 0.901 56.724 55.803 0.034 0.000 0.876 30 Q CB 0.271 29.024 28.738 0.025 0.000 0.935 30 Q HN 0.289 nan 8.270 nan 0.000 0.455 31 E N 1.818 122.023 120.200 0.007 0.000 2.046 31 E HA -0.090 4.193 4.350 -0.112 0.000 0.190 31 E C 1.659 178.257 176.600 -0.003 0.000 0.982 31 E CA 1.137 57.536 56.400 -0.002 0.000 0.800 31 E CB 0.047 29.750 29.700 0.005 0.000 0.756 31 E HN 0.494 nan 8.360 nan 0.000 0.449 32 K N -0.721 119.679 120.400 -0.000 0.000 2.323 32 K HA 0.116 4.369 4.320 -0.112 0.000 0.197 32 K C 0.698 177.294 176.600 -0.006 0.000 1.043 32 K CA 0.556 56.841 56.287 -0.003 0.000 0.997 32 K CB 0.738 33.236 32.500 -0.003 0.000 0.807 32 K HN 0.195 nan 8.250 nan 0.000 0.497 33 G N 2.112 110.908 108.800 -0.007 0.000 2.303 33 G HA2 -0.210 3.683 3.960 -0.112 0.000 0.260 33 G HA3 -0.210 3.683 3.960 -0.112 0.000 0.260 33 G C -0.449 174.438 174.900 -0.021 0.000 1.106 33 G CA -0.259 44.835 45.100 -0.010 0.000 0.900 33 G HN 0.099 nan 8.290 nan 0.000 0.495 34 L N -0.740 120.463 121.223 -0.032 0.000 2.381 34 L HA 0.812 5.085 4.340 -0.112 0.000 0.268 34 L C 0.188 177.000 176.870 -0.096 0.000 0.997 34 L CA -1.181 53.628 54.840 -0.051 0.000 0.818 34 L CB 2.189 44.227 42.059 -0.035 0.000 1.310 34 L HN 0.087 nan 8.230 nan 0.000 0.416 35 L N 1.576 122.717 121.223 -0.136 0.000 2.381 35 L HA 0.435 4.707 4.340 -0.112 0.000 0.274 35 L C -0.682 176.077 176.870 -0.184 0.000 0.988 35 L CA -0.611 54.085 54.840 -0.241 0.000 0.824 35 L CB 2.173 43.990 42.059 -0.403 0.000 1.263 35 L HN 0.507 nan 8.230 nan 0.000 0.410 36 D N 4.696 124.978 120.400 -0.196 0.000 2.343 36 D HA 0.133 4.705 4.640 -0.112 0.000 0.255 36 D C -1.760 174.421 176.300 -0.198 0.000 1.187 36 D CA -1.529 52.387 54.000 -0.139 0.000 0.875 36 D CB 1.927 42.675 40.800 -0.086 0.000 1.136 36 D HN 0.235 nan 8.370 nan 0.000 0.469 37 P HA 0.036 nan 4.420 nan 0.000 0.237 37 P C 1.088 178.385 177.300 -0.005 0.000 1.178 37 P CA 0.420 63.541 63.100 0.035 0.000 0.766 37 P CB 0.283 32.039 31.700 0.094 0.000 0.876 38 R N 0.316 120.783 120.500 -0.055 0.000 2.152 38 R HA -0.061 4.211 4.340 -0.112 0.000 0.232 38 R C 2.314 178.535 176.300 -0.131 0.000 1.117 38 R CA 1.171 57.264 56.100 -0.012 0.000 0.981 38 R CB -0.967 29.387 30.300 0.091 0.000 0.870 38 R HN 0.339 nan 8.270 nan 0.000 0.451 39 I N -2.107 118.233 120.570 -0.382 0.000 2.423 39 I HA -0.255 3.848 4.170 -0.112 0.000 0.254 39 I C 0.959 176.698 176.117 -0.632 0.000 1.151 39 I CA 1.568 62.499 61.300 -0.614 0.000 1.421 39 I CB -0.367 36.972 38.000 -1.102 0.000 1.079 39 I HN 0.057 nan 8.210 nan 0.000 0.431 40 Y N 0.980 121.065 120.300 -0.358 0.000 2.466 40 Y HA 0.461 4.943 4.550 -0.114 0.000 0.272 40 Y C 2.245 178.069 175.900 -0.127 0.000 1.169 40 Y CA 0.242 58.118 58.100 -0.374 0.000 1.285 40 Y CB 0.090 38.235 38.460 -0.526 0.000 1.078 40 Y HN 0.259 nan 8.280 nan 0.000 0.523 41 A N -0.959 121.903 122.820 0.070 0.000 2.027 41 A HA 0.090 4.342 4.320 -0.112 0.000 0.196 41 A C -0.148 177.500 177.584 0.107 0.000 1.573 41 A CA -0.210 51.888 52.037 0.100 0.000 1.097 41 A CB -0.061 19.009 19.000 0.115 0.000 1.196 41 A HN 0.185 nan 8.150 nan 0.000 0.462 42 D N 0.355 120.823 120.400 0.113 0.000 2.412 42 D HA 0.202 4.774 4.640 -0.112 0.000 0.257 42 D C 1.173 177.592 176.300 0.197 0.000 1.217 42 D CA 0.215 54.320 54.000 0.174 0.000 0.897 42 D CB 0.942 41.870 40.800 0.213 0.000 1.132 42 D HN 0.281 nan 8.370 nan 0.000 0.493 43 Q N 2.301 122.215 119.800 0.190 0.000 2.096 43 Q HA -0.182 4.091 4.340 -0.112 0.000 0.204 43 Q C 1.558 177.713 176.000 0.259 0.000 0.982 43 Q CA 1.862 57.783 55.803 0.197 0.000 0.850 43 Q CB -0.118 28.701 28.738 0.135 0.000 0.901 43 Q HN 0.511 nan 8.270 nan 0.000 0.422 44 S N 0.162 116.024 115.700 0.269 0.000 2.356 44 S HA -0.127 4.276 4.470 -0.112 0.000 0.223 44 S C 1.859 176.588 174.600 0.214 0.000 1.032 44 S CA 1.338 59.713 58.200 0.293 0.000 1.005 44 S CB -0.470 63.002 63.200 0.452 0.000 0.867 44 S HN 0.399 nan 8.310 nan 0.000 0.449 45 L N -0.022 121.274 121.223 0.123 0.000 2.081 45 L HA -0.190 4.082 4.340 -0.112 0.000 0.212 45 L C 2.371 179.315 176.870 0.124 0.000 1.080 45 L CA 1.648 56.447 54.840 -0.067 0.000 0.754 45 L CB -0.555 41.395 42.059 -0.181 0.000 0.893 45 L HN 0.348 nan 8.230 nan 0.000 0.433 46 Y N 1.090 121.465 120.300 0.125 0.000 2.128 46 Y HA -0.305 4.175 4.550 -0.117 0.000 0.284 46 Y C 2.462 178.453 175.900 0.152 0.000 1.154 46 Y CA 1.986 60.196 58.100 0.183 0.000 1.149 46 Y CB -0.137 38.415 38.460 0.154 0.000 0.976 46 Y HN 0.190 nan 8.280 nan 0.000 0.505 47 E N -0.351 119.933 120.200 0.140 0.000 2.153 47 E HA -0.196 4.086 4.350 -0.112 0.000 0.194 47 E C 2.080 178.662 176.600 -0.030 0.000 0.988 47 E CA 0.928 57.354 56.400 0.043 0.000 0.811 47 E CB -0.160 29.617 29.700 0.129 0.000 0.746 47 E HN 0.359 nan 8.360 nan 0.000 0.466 48 L N 1.217 122.432 121.223 -0.013 0.000 2.056 48 L HA -0.168 4.105 4.340 -0.112 0.000 0.207 48 L C 2.087 178.909 176.870 -0.079 0.000 1.078 48 L CA 1.720 56.526 54.840 -0.057 0.000 0.749 48 L CB -0.903 41.097 42.059 -0.097 0.000 0.901 48 L HN 0.191 nan 8.230 nan 0.000 0.433 49 E N -0.309 119.865 120.200 -0.044 0.000 2.085 49 E HA -0.238 4.044 4.350 -0.112 0.000 0.194 49 E C 2.342 178.999 176.600 0.094 0.000 0.994 49 E CA 0.964 57.396 56.400 0.052 0.000 0.801 49 E CB -0.128 29.754 29.700 0.302 0.000 0.743 49 E HN 0.419 nan 8.360 nan 0.000 0.453 50 L N 0.760 121.954 121.223 -0.050 0.000 2.042 50 L HA -0.245 4.028 4.340 -0.112 0.000 0.210 50 L C 2.700 179.586 176.870 0.028 0.000 1.076 50 L CA 1.464 56.291 54.840 -0.023 0.000 0.749 50 L CB -0.429 41.526 42.059 -0.174 0.000 0.893 50 L HN 0.237 nan 8.230 nan 0.000 0.432 51 E N 0.080 120.269 120.200 -0.019 0.000 2.021 51 E HA -0.146 4.137 4.350 -0.112 0.000 0.189 51 E C 2.338 178.926 176.600 -0.021 0.000 0.980 51 E CA 0.568 56.954 56.400 -0.023 0.000 0.803 51 E CB 0.153 29.828 29.700 -0.042 0.000 0.766 51 E HN 0.291 nan 8.360 nan 0.000 0.449 52 R N 0.107 120.567 120.500 -0.067 0.000 2.200 52 R HA 0.051 4.323 4.340 -0.112 0.000 0.208 52 R C 2.095 178.322 176.300 -0.121 0.000 1.033 52 R CA 0.534 56.559 56.100 -0.125 0.000 1.000 52 R CB 0.353 30.531 30.300 -0.203 0.000 0.906 52 R HN 0.202 nan 8.270 nan 0.000 0.462 53 V N -0.566 119.286 119.914 -0.102 0.000 2.784 53 V HA 0.004 4.056 4.120 -0.112 0.000 0.231 53 V C 1.687 177.677 176.094 -0.173 0.000 1.128 53 V CA 0.820 63.024 62.300 -0.161 0.000 1.178 53 V CB -0.458 31.190 31.823 -0.292 0.000 0.943 53 V HN -0.011 nan 8.190 nan 0.000 0.500 54 F N 1.823 121.735 119.950 -0.064 0.000 2.365 54 F HA 0.074 4.529 4.527 -0.121 0.000 0.300 54 F C 2.293 178.141 175.800 0.080 0.000 1.090 54 F CA 1.301 59.269 58.000 -0.054 0.000 1.408 54 F CB -0.790 38.124 39.000 -0.142 0.000 1.060 54 F HN 0.259 nan 8.300 nan 0.000 0.534 55 G N 0.300 109.239 108.800 0.233 0.000 2.650 55 G HA2 -0.103 3.790 3.960 -0.112 0.000 0.214 55 G HA3 -0.103 3.790 3.960 -0.112 0.000 0.214 55 G C 1.331 176.396 174.900 0.275 0.000 1.136 55 G CA 0.282 45.537 45.100 0.257 0.000 0.789 55 G HN 0.447 nan 8.290 nan 0.000 0.536 56 R N -0.740 119.889 120.500 0.214 0.000 2.527 56 R HA 0.333 4.605 4.340 -0.112 0.000 0.402 56 R C -0.199 176.255 176.300 0.255 0.000 0.933 56 R CA -0.269 55.988 56.100 0.262 0.000 1.171 56 R CB 0.226 30.776 30.300 0.416 0.000 1.612 56 R HN 0.068 nan 8.270 nan 0.000 0.546 57 S N 0.695 116.486 115.700 0.151 0.000 2.687 57 S HA 0.339 4.741 4.470 -0.112 0.000 0.283 57 S C -0.931 173.573 174.600 -0.160 0.000 1.170 57 S CA -0.622 57.679 58.200 0.168 0.000 1.008 57 S CB 0.781 64.130 63.200 0.248 0.000 1.026 57 S HN 0.221 nan 8.310 nan 0.000 0.541 58 W N 2.083 123.214 121.300 -0.282 0.000 2.388 58 W HA 0.465 5.054 4.660 -0.119 0.000 0.308 58 W C -0.599 175.998 176.519 0.130 0.000 1.263 58 W CA -0.329 56.866 57.345 -0.250 0.000 1.286 58 W CB 0.121 29.176 29.460 -0.675 0.000 1.294 58 W HN 0.258 nan 8.180 nan 0.000 0.493 59 L N 5.345 126.802 121.223 0.390 0.000 2.322 59 L HA 0.420 4.693 4.340 -0.112 0.000 0.281 59 L C -0.126 176.922 176.870 0.296 0.000 1.014 59 L CA -1.439 53.599 54.840 0.329 0.000 0.815 59 L CB 1.078 43.226 42.059 0.148 0.000 1.247 59 L HN 0.211 nan 8.230 nan 0.000 0.421 60 L N 3.571 124.870 121.223 0.126 0.000 2.410 60 L HA 0.191 4.464 4.340 -0.112 0.000 0.273 60 L C 0.260 177.062 176.870 -0.113 0.000 1.152 60 L CA 0.644 55.298 54.840 -0.311 0.000 0.855 60 L CB 0.593 42.447 42.059 -0.342 0.000 1.129 60 L HN 0.601 nan 8.230 nan 0.000 0.463 61 L N 4.562 125.705 121.223 -0.135 0.000 2.672 61 L HA 0.544 4.817 4.340 -0.112 0.000 0.236 61 L C 0.959 177.809 176.870 -0.033 0.000 1.092 61 L CA 0.377 55.192 54.840 -0.042 0.000 0.887 61 L CB 0.051 42.076 42.059 -0.057 0.000 1.168 61 L HN 0.926 nan 8.230 nan 0.000 0.502 62 G N -1.375 107.407 108.800 -0.030 0.000 2.347 62 G HA2 0.014 3.906 3.960 -0.112 0.000 0.224 62 G HA3 0.014 3.906 3.960 -0.112 0.000 0.224 62 G C -1.793 173.181 174.900 0.123 0.000 1.318 62 G CA -0.671 44.420 45.100 -0.016 0.000 1.016 62 G HN -0.008 nan 8.290 nan 0.000 0.469 63 H N 0.452 119.593 119.070 0.118 0.000 2.731 63 H HA 0.475 4.961 4.556 -0.117 0.000 0.368 63 H C 1.049 176.339 175.328 -0.063 0.000 1.168 63 H CA -0.098 55.914 56.048 -0.060 0.000 1.181 63 H CB 2.245 31.846 29.762 -0.268 0.000 1.743 63 H HN 0.627 nan 8.280 nan 0.000 0.547 64 E N 0.831 120.894 120.200 -0.228 0.000 2.160 64 E HA -0.153 4.129 4.350 -0.112 0.000 0.195 64 E C 1.659 178.304 176.600 0.075 0.000 0.991 64 E CA 1.606 57.973 56.400 -0.056 0.000 0.810 64 E CB 0.214 29.838 29.700 -0.127 0.000 0.742 64 E HN 0.569 nan 8.360 nan 0.000 0.466 65 S N -0.325 115.509 115.700 0.223 0.000 2.515 65 S HA -0.102 4.301 4.470 -0.112 0.000 0.231 65 S C 1.482 176.046 174.600 -0.061 0.000 0.987 65 S CA 0.580 58.800 58.200 0.032 0.000 0.936 65 S CB -0.379 62.779 63.200 -0.070 0.000 0.766 65 S HN 0.368 nan 8.310 nan 0.000 0.528 66 H N 1.174 120.240 119.070 -0.007 0.000 2.423 66 H HA 0.086 4.569 4.556 -0.121 0.000 0.297 66 H C 0.881 176.169 175.328 -0.068 0.000 1.075 66 H CA 1.242 57.240 56.048 -0.083 0.000 1.342 66 H CB 0.193 29.871 29.762 -0.140 0.000 1.395 66 H HN 0.483 nan 8.280 nan 0.000 0.530 67 V N -1.153 118.810 119.914 0.081 0.000 2.326 67 V HA 0.225 4.278 4.120 -0.112 0.000 0.254 67 V C -2.239 173.874 176.094 0.031 0.000 1.022 67 V CA -1.418 60.907 62.300 0.041 0.000 1.074 67 V CB 1.219 33.076 31.823 0.057 0.000 1.305 67 V HN 0.079 nan 8.190 nan 0.000 0.506 68 P HA 0.051 nan 4.420 nan 0.000 0.217 68 P C 0.371 177.680 177.300 0.016 0.000 1.154 68 P CA 1.261 64.369 63.100 0.012 0.000 0.841 68 P CB 0.609 32.310 31.700 0.000 0.000 0.788 69 E N -0.362 119.847 120.200 0.015 0.000 2.243 69 E HA 0.245 4.528 4.350 -0.112 0.000 0.260 69 E C -0.062 176.560 176.600 0.037 0.000 0.985 69 E CA -0.594 55.818 56.400 0.020 0.000 0.858 69 E CB 0.094 29.800 29.700 0.011 0.000 1.210 69 E HN -0.139 nan 8.360 nan 0.000 0.411 70 T N 0.849 115.427 114.554 0.039 0.000 2.871 70 T HA 0.290 4.573 4.350 -0.112 0.000 0.296 70 T C 1.127 175.868 174.700 0.068 0.000 0.998 70 T CA 1.198 63.331 62.100 0.055 0.000 1.162 70 T CB 0.044 68.938 68.868 0.043 0.000 0.947 70 T HN 0.717 nan 8.240 nan 0.000 0.536 71 G N 3.580 112.443 108.800 0.106 0.000 2.241 71 G HA2 -0.214 3.678 3.960 -0.112 0.000 0.244 71 G HA3 -0.214 3.678 3.960 -0.112 0.000 0.244 71 G C -0.098 174.929 174.900 0.211 0.000 0.998 71 G CA -0.308 44.874 45.100 0.137 0.000 0.621 71 G HN 0.677 nan 8.290 nan 0.000 0.519 72 D N 1.134 121.612 120.400 0.130 0.000 2.458 72 D HA 0.519 5.092 4.640 -0.112 0.000 0.243 72 D C 0.437 176.832 176.300 0.157 0.000 1.146 72 D CA 0.629 54.663 54.000 0.058 0.000 0.877 72 D CB 0.237 41.038 40.800 0.001 0.000 1.176 72 D HN 0.529 nan 8.370 nan 0.000 0.461 73 F N 0.801 120.805 119.950 0.089 0.000 2.588 73 F HA 0.656 5.115 4.527 -0.114 0.000 0.314 73 F C -1.656 174.162 175.800 0.031 0.000 1.069 73 F CA -1.510 56.545 58.000 0.092 0.000 0.931 73 F CB 1.023 40.155 39.000 0.220 0.000 1.260 73 F HN 0.076 nan 8.300 nan 0.000 0.465 74 L N 2.983 124.321 121.223 0.191 0.000 2.381 74 L HA 0.855 5.128 4.340 -0.112 0.000 0.274 74 L C -0.824 176.126 176.870 0.134 0.000 0.988 74 L CA -1.057 53.839 54.840 0.092 0.000 0.824 74 L CB 1.461 43.493 42.059 -0.044 0.000 1.263 74 L HN 1.004 nan 8.230 nan 0.000 0.410 75 A N 3.515 126.435 122.820 0.166 0.000 2.269 75 A HA 0.688 4.941 4.320 -0.112 0.000 0.302 75 A C 0.071 177.724 177.584 0.114 0.000 1.266 75 A CA 0.164 52.239 52.037 0.063 0.000 0.894 75 A CB 0.421 19.470 19.000 0.082 0.000 1.147 75 A HN 0.823 nan 8.150 nan 0.000 0.537 76 T N 1.205 115.741 114.554 -0.030 0.000 2.572 76 T HA 0.709 4.991 4.350 -0.112 0.000 0.274 76 T C -1.527 172.872 174.700 -0.502 0.000 0.949 76 T CA -0.312 61.795 62.100 0.012 0.000 1.126 76 T CB 0.547 69.511 68.868 0.160 0.000 1.478 76 T HN 0.468 nan 8.240 nan 0.000 0.492 77 Y N 0.065 120.058 120.300 -0.512 0.000 2.545 77 Y HA 0.685 5.165 4.550 -0.117 0.000 0.348 77 Y C -0.158 175.544 175.900 -0.331 0.000 1.002 77 Y CA -0.912 56.852 58.100 -0.560 0.000 1.039 77 Y CB 2.284 40.106 38.460 -1.064 0.000 1.271 77 Y HN 0.411 nan 8.280 nan 0.000 0.467 78 M N 2.843 122.447 119.600 0.006 0.000 2.006 78 M HA 0.434 4.846 4.480 -0.112 0.000 0.314 78 M C 0.484 176.853 176.300 0.115 0.000 0.926 78 M CA -0.075 55.274 55.300 0.082 0.000 0.906 78 M CB 1.102 33.756 32.600 0.091 0.000 1.422 78 M HN 0.998 nan 8.290 nan 0.000 0.397 79 G N 2.475 111.256 108.800 -0.032 0.000 2.543 79 G HA2 -0.254 3.639 3.960 -0.112 0.000 0.286 79 G HA3 -0.254 3.639 3.960 -0.112 0.000 0.286 79 G C 0.231 174.992 174.900 -0.231 0.000 1.153 79 G CA 0.219 45.133 45.100 -0.310 0.000 0.968 79 G HN 0.721 nan 8.290 nan 0.000 0.544 80 E N 1.456 121.575 120.200 -0.135 0.000 2.465 80 E HA 0.174 4.457 4.350 -0.112 0.000 0.195 80 E C -0.631 176.055 176.600 0.144 0.000 1.028 80 E CA -0.159 56.208 56.400 -0.056 0.000 0.899 80 E CB 0.428 30.097 29.700 -0.050 0.000 1.032 80 E HN 0.408 nan 8.360 nan 0.000 0.468 81 D N 3.503 124.003 120.400 0.166 0.000 2.313 81 D HA 0.138 4.711 4.640 -0.112 0.000 0.239 81 D C -2.283 174.069 176.300 0.086 0.000 1.142 81 D CA -1.690 52.398 54.000 0.147 0.000 0.847 81 D CB 1.432 42.334 40.800 0.169 0.000 1.082 81 D HN 0.003 nan 8.370 nan 0.000 0.480 82 P HA 0.035 nan 4.420 nan 0.000 0.276 82 P C -0.258 176.864 177.300 -0.298 0.000 1.230 82 P CA -0.357 62.382 63.100 -0.602 0.000 0.776 82 P CB 1.171 32.569 31.700 -0.504 0.000 0.888 83 V N 1.356 121.057 119.914 -0.353 0.000 3.001 83 V HA 0.705 4.758 4.120 -0.112 0.000 0.314 83 V C -0.642 175.241 176.094 -0.352 0.000 1.099 83 V CA -1.109 61.039 62.300 -0.253 0.000 0.989 83 V CB 2.176 33.885 31.823 -0.191 0.000 1.040 83 V HN 0.230 nan 8.190 nan 0.000 0.434 84 V N 3.355 122.951 119.914 -0.528 0.000 2.448 84 V HA 0.537 4.589 4.120 -0.112 0.000 0.295 84 V C -0.095 175.660 176.094 -0.564 0.000 1.025 84 V CA -0.376 61.571 62.300 -0.588 0.000 0.859 84 V CB 1.490 32.736 31.823 -0.962 0.000 0.988 84 V HN 1.051 nan 8.190 nan 0.000 0.431 85 M N 5.961 125.408 119.600 -0.255 0.000 2.129 85 M HA 0.771 5.183 4.480 -0.112 0.000 0.348 85 M C -1.423 174.870 176.300 -0.011 0.000 1.116 85 M CA -0.402 54.812 55.300 -0.143 0.000 1.022 85 M CB 1.442 33.998 32.600 -0.073 0.000 1.599 85 M HN 0.604 nan 8.290 nan 0.000 0.449 86 V N 5.559 125.490 119.914 0.028 0.000 2.733 86 V HA 0.589 4.641 4.120 -0.112 0.000 0.306 86 V C -1.235 174.955 176.094 0.160 0.000 1.084 86 V CA -0.790 61.615 62.300 0.176 0.000 0.905 86 V CB 2.071 34.092 31.823 0.330 0.000 1.010 86 V HN 0.996 nan 8.190 nan 0.000 0.424 87 R N 5.157 125.748 120.500 0.152 0.000 2.347 87 R HA 0.428 4.701 4.340 -0.112 0.000 0.304 87 R C -0.093 176.282 176.300 0.125 0.000 1.072 87 R CA 0.156 56.324 56.100 0.113 0.000 0.980 87 R CB 0.595 30.945 30.300 0.083 0.000 0.986 87 R HN 0.782 nan 8.270 nan 0.000 0.448 88 Q N 3.116 122.979 119.800 0.105 0.000 2.221 88 Q HA 0.108 4.381 4.340 -0.112 0.000 0.242 88 Q C 0.448 176.490 176.000 0.071 0.000 0.940 88 Q CA -0.366 55.497 55.803 0.100 0.000 0.896 88 Q CB 1.219 30.013 28.738 0.094 0.000 1.226 88 Q HN 0.637 nan 8.270 nan 0.000 0.463 89 K N 1.062 121.500 120.400 0.064 0.000 2.152 89 K HA -0.179 4.073 4.320 -0.112 0.000 0.206 89 K C 0.707 177.328 176.600 0.036 0.000 1.048 89 K CA 1.739 58.053 56.287 0.045 0.000 0.933 89 K CB 0.176 32.698 32.500 0.038 0.000 0.721 89 K HN 0.608 nan 8.250 nan 0.000 0.447 90 D N 0.033 120.456 120.400 0.038 0.000 2.352 90 D HA -0.086 4.487 4.640 -0.112 0.000 0.232 90 D C -0.009 176.308 176.300 0.027 0.000 1.055 90 D CA 0.388 54.405 54.000 0.029 0.000 0.891 90 D CB 0.060 40.877 40.800 0.029 0.000 0.897 90 D HN 0.177 nan 8.370 nan 0.000 0.529 91 K N -1.100 119.320 120.400 0.032 0.000 3.553 91 K HA -0.186 4.067 4.320 -0.112 0.000 0.303 91 K C 0.426 177.043 176.600 0.029 0.000 1.327 91 K CA 0.978 57.282 56.287 0.028 0.000 0.983 91 K CB -2.083 30.427 32.500 0.016 0.000 1.275 91 K HN 0.489 nan 8.250 nan 0.000 0.453 92 S N 0.517 116.238 115.700 0.036 0.000 2.641 92 S HA 0.589 4.992 4.470 -0.112 0.000 0.261 92 S C 0.347 174.979 174.600 0.053 0.000 1.257 92 S CA -0.672 57.552 58.200 0.039 0.000 0.983 92 S CB 1.158 64.383 63.200 0.042 0.000 0.990 92 S HN 0.246 nan 8.310 nan 0.000 0.572 93 I N 0.665 121.267 120.570 0.053 0.000 2.498 93 I HA 0.443 4.546 4.170 -0.112 0.000 0.290 93 I C -0.144 176.014 176.117 0.069 0.000 1.032 93 I CA -0.668 60.668 61.300 0.060 0.000 1.073 93 I CB 2.008 40.031 38.000 0.039 0.000 1.251 93 I HN 0.536 nan 8.210 nan 0.000 0.426 94 K N 4.946 125.401 120.400 0.092 0.000 2.203 94 K HA 0.732 4.984 4.320 -0.112 0.000 0.251 94 K C -1.279 175.335 176.600 0.023 0.000 0.944 94 K CA -0.812 55.542 56.287 0.111 0.000 0.829 94 K CB 3.003 35.636 32.500 0.222 0.000 1.125 94 K HN 0.252 nan 8.250 nan 0.000 0.430 95 V N 4.263 124.177 119.914 -0.000 0.000 2.482 95 V HA 0.433 4.485 4.120 -0.112 0.000 0.295 95 V C -1.014 175.046 176.094 -0.057 0.000 1.026 95 V CA -0.889 61.312 62.300 -0.165 0.000 0.856 95 V CB 0.584 32.290 31.823 -0.195 0.000 1.001 95 V HN 0.660 nan 8.190 nan 0.000 0.424 96 F N 3.279 123.196 119.950 -0.055 0.000 2.563 96 F HA 0.823 5.285 4.527 -0.107 0.000 0.316 96 F C -0.708 175.112 175.800 0.033 0.000 1.076 96 F CA -1.791 56.217 58.000 0.013 0.000 0.921 96 F CB 1.193 40.177 39.000 -0.027 0.000 1.209 96 F HN 0.322 nan 8.300 nan 0.000 0.462 97 L N 2.898 124.355 121.223 0.390 0.000 2.578 97 L HA 0.068 4.341 4.340 -0.112 0.000 0.279 97 L C 0.402 177.340 176.870 0.113 0.000 1.227 97 L CA 0.573 55.564 54.840 0.251 0.000 0.900 97 L CB -0.221 41.932 42.059 0.158 0.000 1.144 97 L HN 0.776 nan 8.230 nan 0.000 0.496 98 N N 5.206 123.890 118.700 -0.026 0.000 3.245 98 N HA 0.130 4.803 4.740 -0.112 0.000 0.296 98 N C -1.131 174.348 175.510 -0.051 0.000 1.254 98 N CA 0.216 53.213 53.050 -0.088 0.000 1.190 98 N CB -0.280 38.097 38.487 -0.182 0.000 1.460 98 N HN 0.671 nan 8.380 nan 0.000 0.538 99 Q N 1.706 121.493 119.800 -0.023 0.000 2.371 99 Q HA 0.124 4.396 4.340 -0.112 0.000 0.244 99 Q C -1.336 174.670 176.000 0.010 0.000 0.882 99 Q CA -0.561 55.239 55.803 -0.004 0.000 0.866 99 Q CB 0.828 29.567 28.738 0.002 0.000 1.399 99 Q HN 0.401 nan 8.270 nan 0.000 0.432 100 C N 4.596 123.916 119.300 0.033 0.000 2.638 100 C HA 0.145 4.538 4.460 -0.112 0.000 0.410 100 C C 1.608 176.675 174.990 0.128 0.000 1.404 100 C CA 0.174 59.261 59.018 0.115 0.000 1.651 100 C CB -0.351 27.484 27.740 0.159 0.000 2.495 100 C HN 0.927 nan 8.230 nan 0.000 0.606 101 R N 2.380 123.027 120.500 0.244 0.000 2.328 101 R HA -0.078 4.195 4.340 -0.112 0.000 0.207 101 R C 1.994 178.399 176.300 0.175 0.000 1.056 101 R CA 0.710 56.989 56.100 0.299 0.000 1.016 101 R CB -0.353 30.274 30.300 0.546 0.000 0.872 101 R HN 0.868 nan 8.270 nan 0.000 0.471 102 H N 0.430 119.337 119.070 -0.272 0.000 2.267 102 H HA -0.044 4.444 4.556 -0.113 0.000 0.302 102 H C 0.902 176.060 175.328 -0.283 0.000 1.056 102 H CA 1.420 57.086 56.048 -0.636 0.000 1.269 102 H CB 0.432 29.273 29.762 -1.535 0.000 1.385 102 H HN -0.068 nan 8.280 nan 0.000 0.501 103 R N -0.760 119.518 120.500 -0.370 0.000 2.642 103 R HA 0.181 4.453 4.340 -0.112 0.000 0.435 103 R C 0.312 176.623 176.300 0.017 0.000 1.046 103 R CA 0.638 56.610 56.100 -0.213 0.000 1.103 103 R CB 0.460 30.630 30.300 -0.218 0.000 1.425 103 R HN 0.697 nan 8.270 nan 0.000 0.586 104 G N 0.347 109.163 108.800 0.026 0.000 2.175 104 G HA2 -0.314 3.578 3.960 -0.112 0.000 0.244 104 G HA3 -0.314 3.578 3.960 -0.112 0.000 0.244 104 G C 0.061 174.988 174.900 0.046 0.000 0.982 104 G CA 0.259 45.381 45.100 0.037 0.000 0.641 104 G HN 0.285 nan 8.290 nan 0.000 0.527 105 M N 1.312 120.964 119.600 0.087 0.000 2.248 105 M HA 0.461 4.873 4.480 -0.112 0.000 0.337 105 M C 0.888 177.212 176.300 0.041 0.000 1.121 105 M CA -0.732 54.605 55.300 0.062 0.000 1.155 105 M CB 0.341 33.013 32.600 0.121 0.000 1.514 105 M HN 0.285 nan 8.290 nan 0.000 0.452 106 R N 4.399 124.907 120.500 0.014 0.000 2.404 106 R HA 0.106 4.378 4.340 -0.112 0.000 0.315 106 R C 0.537 176.842 176.300 0.009 0.000 1.032 106 R CA 0.089 56.187 56.100 -0.004 0.000 0.992 106 R CB -0.136 30.160 30.300 -0.008 0.000 0.959 106 R HN 0.921 nan 8.270 nan 0.000 0.428 107 I N 2.819 123.373 120.570 -0.028 0.000 2.353 107 I HA -0.142 3.961 4.170 -0.112 0.000 0.248 107 I C 1.002 177.126 176.117 0.011 0.000 1.119 107 I CA 0.541 61.834 61.300 -0.013 0.000 1.417 107 I CB 0.119 38.017 38.000 -0.171 0.000 1.078 107 I HN 0.513 nan 8.210 nan 0.000 0.421 108 C N 2.030 121.276 119.300 -0.090 0.000 2.293 108 C HA 0.402 4.794 4.460 -0.112 0.000 0.323 108 C C 1.383 176.350 174.990 -0.038 0.000 1.240 108 C CA -0.594 58.363 59.018 -0.102 0.000 1.497 108 C CB -0.086 27.431 27.740 -0.372 0.000 2.171 108 C HN 0.366 nan 8.230 nan 0.000 0.465 109 R N 2.768 123.289 120.500 0.035 0.000 2.397 109 R HA 0.165 4.437 4.340 -0.112 0.000 0.241 109 R C 0.813 177.173 176.300 0.101 0.000 0.914 109 R CA 0.074 56.210 56.100 0.060 0.000 1.071 109 R CB 0.415 30.751 30.300 0.060 0.000 1.116 109 R HN 0.772 nan 8.270 nan 0.000 0.524 110 S N -0.625 115.174 115.700 0.166 0.000 2.690 110 S HA 0.237 4.639 4.470 -0.112 0.000 0.291 110 S C 0.243 175.010 174.600 0.277 0.000 1.138 110 S CA -0.902 57.431 58.200 0.220 0.000 1.013 110 S CB 1.885 65.248 63.200 0.271 0.000 1.053 110 S HN -0.147 nan 8.310 nan 0.000 0.539 111 D N 1.100 121.604 120.400 0.174 0.000 2.117 111 D HA 0.288 4.860 4.640 -0.112 0.000 0.198 111 D C 0.754 177.123 176.300 0.114 0.000 0.982 111 D CA 1.803 55.868 54.000 0.109 0.000 0.828 111 D CB -0.209 40.589 40.800 -0.003 0.000 0.967 111 D HN 0.842 nan 8.370 nan 0.000 0.464 112 A N -1.746 121.079 122.820 0.008 0.000 2.586 112 A HA 0.669 4.921 4.320 -0.112 0.000 0.291 112 A C -0.079 177.088 177.584 -0.695 0.000 1.062 112 A CA -0.016 51.786 52.037 -0.391 0.000 0.666 112 A CB 1.268 20.119 19.000 -0.248 0.000 1.281 112 A HN 0.356 nan 8.150 nan 0.000 0.421 113 G N 0.110 108.229 108.800 -1.135 0.000 2.373 113 G HA2 0.352 4.245 3.960 -0.112 0.000 0.250 113 G HA3 0.352 4.245 3.960 -0.112 0.000 0.250 113 G C -1.656 172.820 174.900 -0.708 0.000 1.304 113 G CA -0.043 44.623 45.100 -0.724 0.000 0.948 113 G HN 1.254 nan 8.290 nan 0.000 0.474 114 N N 0.504 119.092 118.700 -0.187 0.000 2.346 114 N HA 0.632 5.304 4.740 -0.112 0.000 0.289 114 N C -0.502 175.155 175.510 0.246 0.000 1.027 114 N CA 0.226 53.306 53.050 0.050 0.000 0.864 114 N CB 1.920 40.410 38.487 0.006 0.000 1.370 114 N HN 1.100 nan 8.380 nan 0.000 0.481 115 A N 2.956 125.936 122.820 0.267 0.000 2.340 115 A HA 0.470 4.722 4.320 -0.112 0.000 0.331 115 A C 0.562 178.072 177.584 -0.124 0.000 1.140 115 A CA -0.522 51.487 52.037 -0.047 0.000 0.801 115 A CB 1.209 19.853 19.000 -0.593 0.000 1.234 115 A HN 0.664 nan 8.150 nan 0.000 0.469 116 K N 0.227 120.540 120.400 -0.145 0.000 2.323 116 K HA 0.442 4.694 4.320 -0.112 0.000 0.197 116 K C 0.499 177.012 176.600 -0.146 0.000 1.043 116 K CA 1.282 57.508 56.287 -0.102 0.000 0.997 116 K CB 0.261 32.728 32.500 -0.055 0.000 0.807 116 K HN 1.020 nan 8.250 nan 0.000 0.497 117 A N -0.021 122.627 122.820 -0.287 0.000 2.544 117 A HA 0.644 4.896 4.320 -0.112 0.000 0.291 117 A C -1.742 175.579 177.584 -0.439 0.000 1.055 117 A CA -0.843 51.056 52.037 -0.230 0.000 0.651 117 A CB 0.362 19.331 19.000 -0.050 0.000 1.296 117 A HN -0.001 nan 8.150 nan 0.000 0.431 118 F N 0.448 120.474 119.950 0.128 0.000 2.507 118 F HA 0.684 5.144 4.527 -0.113 0.000 0.325 118 F C 0.381 176.328 175.800 0.246 0.000 1.116 118 F CA -0.259 57.822 58.000 0.135 0.000 0.930 118 F CB 2.967 42.036 39.000 0.115 0.000 1.146 118 F HN 0.430 nan 8.300 nan 0.000 0.447 119 T N 1.388 116.161 114.554 0.366 0.000 2.848 119 T HA 0.216 4.498 4.350 -0.112 0.000 0.285 119 T C -0.975 173.915 174.700 0.317 0.000 0.995 119 T CA -0.570 61.727 62.100 0.327 0.000 0.970 119 T CB 1.527 70.509 68.868 0.190 0.000 0.976 119 T HN 0.766 nan 8.240 nan 0.000 0.441 120 C N 3.661 123.191 119.300 0.383 0.000 2.629 120 C HA 0.276 4.669 4.460 -0.112 0.000 0.410 120 C C 2.182 177.310 174.990 0.231 0.000 1.339 120 C CA 0.102 59.311 59.018 0.318 0.000 1.810 120 C CB -0.978 27.000 27.740 0.396 0.000 2.549 120 C HN 1.080 nan 8.230 nan 0.000 0.589 121 S N 4.250 120.054 115.700 0.175 0.000 2.515 121 S HA -0.124 4.279 4.470 -0.112 0.000 0.231 121 S C 1.446 176.134 174.600 0.146 0.000 0.987 121 S CA 0.821 59.099 58.200 0.131 0.000 0.936 121 S CB -0.424 62.826 63.200 0.083 0.000 0.766 121 S HN 0.946 nan 8.310 nan 0.000 0.528 122 Y N 1.510 121.786 120.300 -0.040 0.000 2.163 122 Y HA -0.016 4.467 4.550 -0.112 0.000 0.288 122 Y C 1.673 177.319 175.900 -0.424 0.000 1.112 122 Y CA 1.190 59.140 58.100 -0.250 0.000 1.104 122 Y CB 0.245 38.569 38.460 -0.227 0.000 1.016 122 Y HN 0.420 nan 8.280 nan 0.000 0.497 123 H N -1.515 117.617 119.070 0.102 0.000 2.767 123 H HA 0.291 4.780 4.556 -0.113 0.000 0.260 123 H C 0.936 176.374 175.328 0.183 0.000 1.172 123 H CA 0.386 56.449 56.048 0.025 0.000 1.048 123 H CB 0.982 30.629 29.762 -0.192 0.000 1.697 123 H HN 0.497 nan 8.280 nan 0.000 0.606 124 G N 0.167 109.135 108.800 0.280 0.000 2.148 124 G HA2 -0.301 3.591 3.960 -0.112 0.000 0.254 124 G HA3 -0.301 3.591 3.960 -0.112 0.000 0.254 124 G C -0.258 174.824 174.900 0.303 0.000 0.981 124 G CA -0.187 45.063 45.100 0.252 0.000 0.670 124 G HN 0.243 nan 8.290 nan 0.000 0.528 125 W N 0.777 122.105 121.300 0.046 0.000 2.343 125 W HA 0.505 5.098 4.660 -0.113 0.000 0.337 125 W C 0.599 177.014 176.519 -0.174 0.000 1.320 125 W CA 0.257 57.550 57.345 -0.088 0.000 1.290 125 W CB 0.247 29.697 29.460 -0.016 0.000 1.206 125 W HN 0.750 nan 8.180 nan 0.000 0.565 126 A N 4.772 127.444 122.820 -0.247 0.000 2.350 126 A HA 0.835 5.088 4.320 -0.112 0.000 0.324 126 A C -1.918 175.396 177.584 -0.450 0.000 1.118 126 A CA -0.612 51.315 52.037 -0.182 0.000 0.783 126 A CB 0.876 19.826 19.000 -0.083 0.000 1.236 126 A HN 0.477 nan 8.150 nan 0.000 0.457 127 Y N 0.773 121.144 120.300 0.119 0.000 2.499 127 Y HA 0.451 4.935 4.550 -0.110 0.000 0.347 127 Y C 0.174 176.138 175.900 0.107 0.000 0.987 127 Y CA -1.012 57.145 58.100 0.096 0.000 1.044 127 Y CB 1.712 40.233 38.460 0.102 0.000 1.245 127 Y HN 0.866 nan 8.280 nan 0.000 0.461 128 D N 1.001 121.519 120.400 0.197 0.000 2.433 128 D HA 0.081 4.654 4.640 -0.112 0.000 0.255 128 D C 1.065 177.529 176.300 0.273 0.000 1.226 128 D CA -0.505 53.588 54.000 0.156 0.000 1.015 128 D CB 0.626 41.475 40.800 0.082 0.000 1.091 128 D HN 0.638 nan 8.370 nan 0.000 0.527 129 I N -3.854 116.855 120.570 0.231 0.000 3.241 129 I HA 0.078 4.180 4.170 -0.112 0.000 0.280 129 I C 1.438 177.820 176.117 0.441 0.000 1.320 129 I CA 0.760 62.302 61.300 0.404 0.000 1.413 129 I CB -0.370 37.765 38.000 0.225 0.000 1.060 129 I HN 0.320 nan 8.210 nan 0.000 0.500 130 A N 1.213 124.183 122.820 0.249 0.000 2.238 130 A HA 0.486 4.739 4.320 -0.112 0.000 0.210 130 A C 1.956 179.519 177.584 -0.034 0.000 1.179 130 A CA 0.542 52.686 52.037 0.178 0.000 0.827 130 A CB -0.446 18.616 19.000 0.104 0.000 0.856 130 A HN 0.795 nan 8.150 nan 0.000 0.488 131 G N -0.479 108.145 108.800 -0.293 0.000 2.157 131 G HA2 -0.275 3.617 3.960 -0.112 0.000 0.248 131 G HA3 -0.275 3.617 3.960 -0.112 0.000 0.248 131 G C 0.240 174.973 174.900 -0.278 0.000 0.979 131 G CA 0.473 44.990 45.100 -0.971 0.000 0.650 131 G HN 0.692 nan 8.290 nan 0.000 0.529 132 K N 0.411 120.786 120.400 -0.042 0.000 2.368 132 K HA 0.475 4.728 4.320 -0.112 0.000 0.282 132 K C 0.513 177.181 176.600 0.113 0.000 1.035 132 K CA -0.843 55.466 56.287 0.037 0.000 0.973 132 K CB 0.340 32.846 32.500 0.010 0.000 0.957 132 K HN 0.199 nan 8.250 nan 0.000 0.474 133 L N 6.887 128.167 121.223 0.094 0.000 2.456 133 L HA 0.029 4.301 4.340 -0.112 0.000 0.277 133 L C 0.392 177.151 176.870 -0.185 0.000 1.124 133 L CA 0.457 55.218 54.840 -0.131 0.000 0.880 133 L CB 0.955 42.980 42.059 -0.057 0.000 1.192 133 L HN 0.613 nan 8.230 nan 0.000 0.463 134 V N 1.604 121.381 119.914 -0.228 0.000 3.556 134 V HA 0.441 4.493 4.120 -0.112 0.000 0.287 134 V C 0.372 176.346 176.094 -0.200 0.000 1.422 134 V CA -0.059 62.141 62.300 -0.167 0.000 1.038 134 V CB -0.280 31.487 31.823 -0.094 0.000 0.850 134 V HN 0.859 nan 8.190 nan 0.000 0.437 135 N N 0.056 118.586 118.700 -0.284 0.000 2.537 135 N HA 0.364 5.036 4.740 -0.112 0.000 0.281 135 N C -2.053 173.207 175.510 -0.417 0.000 1.097 135 N CA -0.086 52.794 53.050 -0.283 0.000 0.964 135 N CB 2.866 41.239 38.487 -0.189 0.000 1.588 135 N HN 0.049 nan 8.380 nan 0.000 0.511 136 V N 4.583 124.201 119.914 -0.492 0.000 2.350 136 V HA 0.396 4.448 4.120 -0.112 0.000 0.285 136 V C -2.084 173.801 176.094 -0.349 0.000 1.014 136 V CA -1.616 60.251 62.300 -0.721 0.000 0.831 136 V CB 1.362 32.532 31.823 -1.088 0.000 1.000 136 V HN 0.567 nan 8.190 nan 0.000 0.433 137 P HA 0.122 nan 4.420 nan 0.000 0.264 137 P C 0.190 177.532 177.300 0.070 0.000 1.183 137 P CA 0.349 63.394 63.100 -0.091 0.000 0.763 137 P CB -0.035 31.700 31.700 0.058 0.000 0.807 138 F N -0.657 119.278 119.950 -0.024 0.000 3.084 138 F HA -0.265 4.194 4.527 -0.113 0.000 0.286 138 F C 1.715 177.539 175.800 0.039 0.000 0.855 138 F CA 1.007 59.007 58.000 -0.001 0.000 1.091 138 F CB -1.792 37.209 39.000 0.001 0.000 1.177 138 F HN 0.425 nan 8.300 nan 0.000 0.542 139 E N 1.198 121.458 120.200 0.100 0.000 2.038 139 E HA -0.287 3.995 4.350 -0.112 0.000 0.195 139 E C 2.472 179.183 176.600 0.186 0.000 1.000 139 E CA 2.061 58.520 56.400 0.098 0.000 0.803 139 E CB -0.029 29.569 29.700 -0.171 0.000 0.750 139 E HN 0.593 nan 8.360 nan 0.000 0.448 140 K N 0.786 121.241 120.400 0.091 0.000 2.113 140 K HA -0.239 4.013 4.320 -0.112 0.000 0.208 140 K C 1.798 178.455 176.600 0.094 0.000 1.047 140 K CA 2.074 58.410 56.287 0.081 0.000 0.928 140 K CB -0.800 31.725 32.500 0.042 0.000 0.716 140 K HN 0.243 nan 8.250 nan 0.000 0.446 141 E N -0.795 119.474 120.200 0.114 0.000 2.122 141 E HA 0.222 4.505 4.350 -0.112 0.000 0.190 141 E C 1.944 178.543 176.600 -0.001 0.000 0.977 141 E CA 1.084 57.527 56.400 0.071 0.000 0.820 141 E CB 0.232 29.999 29.700 0.113 0.000 0.770 141 E HN 0.566 nan 8.360 nan 0.000 0.462 142 A N -0.791 122.020 122.820 -0.015 0.000 2.390 142 A HA 0.353 4.606 4.320 -0.112 0.000 0.232 142 A C -0.089 177.126 177.584 -0.615 0.000 1.233 142 A CA -0.106 51.750 52.037 -0.301 0.000 0.907 142 A CB 0.213 18.976 19.000 -0.395 0.000 0.967 142 A HN 0.091 nan 8.150 nan 0.000 0.512 154 D N 5.561 125.722 120.400 -0.399 0.000 2.481 154 D HA 0.343 4.915 4.640 -0.112 0.000 0.246 154 D C 0.588 176.542 176.300 -0.576 0.000 1.109 154 D CA -0.364 53.412 54.000 -0.372 0.000 0.845 154 D CB 1.852 42.563 40.800 -0.148 0.000 1.160 154 D HN 0.644 nan 8.370 nan 0.000 0.534 155 K N 2.001 122.033 120.400 -0.614 0.000 2.152 155 K HA -0.129 4.124 4.320 -0.112 0.000 0.206 155 K C 1.588 178.069 176.600 -0.200 0.000 1.048 155 K CA 1.164 57.183 56.287 -0.445 0.000 0.933 155 K CB 0.084 32.400 32.500 -0.306 0.000 0.721 155 K HN 0.446 nan 8.250 nan 0.000 0.447 156 A N 1.228 123.944 122.820 -0.173 0.000 2.172 156 A HA -0.152 4.101 4.320 -0.112 0.000 0.216 156 A C 1.468 178.977 177.584 -0.124 0.000 1.154 156 A CA 1.230 53.198 52.037 -0.114 0.000 0.701 156 A CB -0.153 18.788 19.000 -0.098 0.000 0.789 156 A HN 0.308 nan 8.150 nan 0.000 0.465 157 E N -2.766 117.324 120.200 -0.183 0.000 2.476 157 E HA 0.011 4.293 4.350 -0.112 0.000 0.199 157 E C 0.063 176.373 176.600 -0.483 0.000 1.021 157 E CA -0.083 56.115 56.400 -0.336 0.000 0.907 157 E CB 0.127 29.568 29.700 -0.431 0.000 0.974 157 E HN 0.855 nan 8.360 nan 0.000 0.489 158 W N 0.884 122.131 121.300 -0.087 0.000 2.771 158 W HA 0.318 4.910 4.660 -0.113 0.000 0.412 158 W C 0.794 177.440 176.519 0.212 0.000 0.965 158 W CA -0.648 56.739 57.345 0.069 0.000 2.045 158 W CB 0.899 30.402 29.460 0.073 0.000 1.176 158 W HN -0.076 nan 8.180 nan 0.000 0.634 159 G N 1.881 110.838 108.800 0.262 0.000 2.599 159 G HA2 0.392 4.285 3.960 -0.112 0.000 0.264 159 G HA3 0.392 4.285 3.960 -0.112 0.000 0.264 159 G C -2.199 172.802 174.900 0.169 0.000 1.200 159 G CA -0.978 44.284 45.100 0.270 0.000 0.896 159 G HN -0.269 nan 8.290 nan 0.000 0.536 160 P HA 0.115 nan 4.420 nan 0.000 0.272 160 P C -0.150 177.205 177.300 0.091 0.000 1.223 160 P CA -0.641 62.495 63.100 0.060 0.000 0.784 160 P CB 1.024 32.735 31.700 0.018 0.000 0.923 161 L N 2.502 123.784 121.223 0.099 0.000 2.540 161 L HA 0.002 4.274 4.340 -0.112 0.000 0.276 161 L C 0.429 177.498 176.870 0.332 0.000 1.212 161 L CA 0.894 55.816 54.840 0.136 0.000 0.893 161 L CB -0.443 41.615 42.059 -0.001 0.000 1.138 161 L HN 0.274 nan 8.230 nan 0.000 0.491 162 Q N 4.069 124.034 119.800 0.275 0.000 2.243 162 Q HA 0.582 4.854 4.340 -0.112 0.000 0.252 162 Q C -0.497 175.657 176.000 0.256 0.000 0.909 162 Q CA -0.316 55.647 55.803 0.266 0.000 0.922 162 Q CB 1.659 30.493 28.738 0.160 0.000 1.215 162 Q HN 0.833 nan 8.270 nan 0.000 0.427 163 A N 2.988 125.849 122.820 0.068 0.000 2.306 163 A HA 0.540 4.792 4.320 -0.112 0.000 0.330 163 A C -0.200 177.321 177.584 -0.105 0.000 1.146 163 A CA -0.659 51.270 52.037 -0.180 0.000 0.827 163 A CB 0.693 19.254 19.000 -0.733 0.000 1.178 163 A HN 0.697 nan 8.150 nan 0.000 0.490 164 R N 0.131 120.548 120.500 -0.138 0.000 2.570 164 R HA 0.376 4.649 4.340 -0.112 0.000 0.277 164 R C -0.971 175.364 176.300 0.059 0.000 1.039 164 R CA 0.089 56.168 56.100 -0.034 0.000 1.065 164 R CB 0.405 30.656 30.300 -0.082 0.000 0.964 164 R HN 0.395 nan 8.270 nan 0.000 0.428 165 V N 1.726 121.754 119.914 0.191 0.000 2.588 165 V HA 0.727 4.779 4.120 -0.112 0.000 0.304 165 V C -0.404 175.833 176.094 0.237 0.000 1.042 165 V CA -0.808 61.627 62.300 0.224 0.000 0.877 165 V CB 1.718 33.600 31.823 0.099 0.000 0.996 165 V HN 0.939 nan 8.190 nan 0.000 0.425 166 A N 2.928 125.876 122.820 0.213 0.000 2.486 166 A HA 0.876 5.129 4.320 -0.112 0.000 0.300 166 A C -0.451 177.150 177.584 0.028 0.000 1.048 166 A CA -0.554 51.470 52.037 -0.022 0.000 0.696 166 A CB 2.058 20.799 19.000 -0.432 0.000 1.278 166 A HN 0.647 nan 8.150 nan 0.000 0.405 167 T N 1.231 115.790 114.554 0.008 0.000 2.823 167 T HA 0.514 4.797 4.350 -0.112 0.000 0.279 167 T C -1.417 173.332 174.700 0.081 0.000 0.998 167 T CA 0.101 62.231 62.100 0.051 0.000 0.994 167 T CB 0.762 69.614 68.868 -0.027 0.000 0.960 167 T HN 0.481 nan 8.240 nan 0.000 0.448 168 Y N 2.654 122.985 120.300 0.051 0.000 2.447 168 Y HA 0.368 4.848 4.550 -0.116 0.000 0.325 168 Y C 0.411 176.309 175.900 -0.003 0.000 0.976 168 Y CA -0.795 57.313 58.100 0.013 0.000 1.280 168 Y CB 0.361 38.836 38.460 0.025 0.000 1.104 168 Y HN 0.768 nan 8.280 nan 0.000 0.486 169 K N 4.531 124.645 120.400 -0.477 0.000 3.257 169 K HA -0.254 3.999 4.320 -0.112 0.000 0.270 169 K C 0.939 177.426 176.600 -0.189 0.000 0.984 169 K CA 1.133 57.201 56.287 -0.366 0.000 0.739 169 K CB -1.357 30.862 32.500 -0.468 0.000 1.351 169 K HN 1.222 nan 8.250 nan 0.000 0.463 170 G N -0.956 107.696 108.800 -0.247 0.000 2.279 170 G HA2 -0.294 3.598 3.960 -0.112 0.000 0.223 170 G HA3 -0.294 3.598 3.960 -0.112 0.000 0.223 170 G C 0.116 174.579 174.900 -0.727 0.000 1.015 170 G CA 0.056 44.822 45.100 -0.558 0.000 0.621 170 G HN 0.219 nan 8.290 nan 0.000 0.506 171 L N 1.698 122.768 121.223 -0.255 0.000 2.349 171 L HA 0.580 4.853 4.340 -0.112 0.000 0.275 171 L C 0.324 177.139 176.870 -0.091 0.000 1.115 171 L CA -0.836 53.921 54.840 -0.139 0.000 0.820 171 L CB 1.655 43.728 42.059 0.023 0.000 1.135 171 L HN -0.013 nan 8.230 nan 0.000 0.445 172 V N 3.863 123.677 119.914 -0.166 0.000 2.347 172 V HA 0.385 4.438 4.120 -0.112 0.000 0.280 172 V C -0.238 175.773 176.094 -0.139 0.000 1.021 172 V CA -0.342 61.919 62.300 -0.064 0.000 0.847 172 V CB 0.948 32.745 31.823 -0.044 0.000 0.990 172 V HN 0.374 nan 8.190 nan 0.000 0.444 173 F N 2.541 122.538 119.950 0.078 0.000 2.523 173 F HA 0.879 5.344 4.527 -0.104 0.000 0.329 173 F C 0.497 176.469 175.800 0.286 0.000 1.061 173 F CA -0.473 57.633 58.000 0.178 0.000 0.967 173 F CB 1.957 41.077 39.000 0.200 0.000 1.218 173 F HN 0.568 nan 8.300 nan 0.000 0.480 174 A N 1.787 124.852 122.820 0.409 0.000 2.527 174 A HA 0.772 5.024 4.320 -0.112 0.000 0.293 174 A C -1.559 175.815 177.584 -0.351 0.000 1.117 174 A CA -0.619 51.457 52.037 0.065 0.000 0.723 174 A CB 1.999 20.873 19.000 -0.210 0.000 1.313 174 A HN 0.666 nan 8.150 nan 0.000 0.411 175 N N -0.377 117.848 118.700 -0.791 0.000 2.452 175 N HA 0.179 4.852 4.740 -0.112 0.000 0.277 175 N C -0.725 174.400 175.510 -0.642 0.000 1.078 175 N CA -0.482 52.000 53.050 -0.947 0.000 0.947 175 N CB 0.993 38.393 38.487 -1.811 0.000 1.655 175 N HN 0.671 nan 8.380 nan 0.000 0.490 176 W N 0.374 121.526 121.300 -0.247 0.000 2.518 176 W HA 0.124 4.717 4.660 -0.112 0.000 0.273 176 W C 0.635 177.076 176.519 -0.129 0.000 1.247 176 W CA -0.155 57.106 57.345 -0.140 0.000 1.288 176 W CB 0.296 29.712 29.460 -0.074 0.000 1.107 176 W HN 0.436 nan 8.180 nan 0.000 0.586 177 D N 0.535 120.963 120.400 0.045 0.000 2.316 177 D HA 0.039 4.612 4.640 -0.112 0.000 0.245 177 D C 1.289 177.558 176.300 -0.051 0.000 1.171 177 D CA -0.052 53.982 54.000 0.058 0.000 0.856 177 D CB 1.726 42.632 40.800 0.176 0.000 1.090 177 D HN 0.010 nan 8.370 nan 0.000 0.476 178 V N 2.019 121.932 119.914 -0.001 0.000 3.141 178 V HA -0.075 3.978 4.120 -0.112 0.000 0.265 178 V C 1.354 177.420 176.094 -0.047 0.000 1.126 178 V CA 0.989 63.276 62.300 -0.023 0.000 1.141 178 V CB -0.243 31.586 31.823 0.009 0.000 0.743 178 V HN 0.422 nan 8.190 nan 0.000 0.492 179 Q N 0.705 120.480 119.800 -0.043 0.000 2.384 179 Q HA 0.451 4.723 4.340 -0.112 0.000 0.207 179 Q C 1.259 176.971 176.000 -0.480 0.000 0.904 179 Q CA 0.700 56.452 55.803 -0.084 0.000 0.933 179 Q CB 0.572 29.392 28.738 0.137 0.000 1.077 179 Q HN 0.759 nan 8.270 nan 0.000 0.522 180 A N 3.065 125.484 122.820 -0.669 0.000 2.520 180 A HA 0.268 4.521 4.320 -0.112 0.000 0.235 180 A C -2.097 175.083 177.584 -0.674 0.000 1.065 180 A CA -0.752 50.551 52.037 -1.223 0.000 0.764 180 A CB -0.418 18.174 19.000 -0.681 0.000 1.002 180 A HN -0.036 nan 8.150 nan 0.000 0.502 181 P HA 0.165 nan 4.420 nan 0.000 0.269 181 P C -0.515 176.828 177.300 0.071 0.000 1.215 181 P CA -0.025 62.938 63.100 -0.228 0.000 0.780 181 P CB 0.298 31.871 31.700 -0.212 0.000 0.898 182 D N 0.997 121.424 120.400 0.045 0.000 2.390 182 D HA -0.078 4.495 4.640 -0.112 0.000 0.236 182 D C 1.105 177.341 176.300 -0.108 0.000 1.189 182 D CA -0.388 53.647 54.000 0.058 0.000 0.887 182 D CB 0.234 41.020 40.800 -0.022 0.000 1.198 182 D HN 0.092 nan 8.370 nan 0.000 0.444 183 L N 0.653 121.538 121.223 -0.564 0.000 2.012 183 L HA -0.207 4.065 4.340 -0.112 0.000 0.210 183 L C 2.018 178.645 176.870 -0.405 0.000 1.073 183 L CA 1.851 56.099 54.840 -0.986 0.000 0.748 183 L CB -0.912 40.349 42.059 -1.330 0.000 0.891 183 L HN 0.507 nan 8.230 nan 0.000 0.431 184 E N -0.765 119.288 120.200 -0.245 0.000 2.070 184 E HA -0.220 4.063 4.350 -0.112 0.000 0.197 184 E C 2.056 178.618 176.600 -0.063 0.000 1.004 184 E CA 2.044 58.374 56.400 -0.117 0.000 0.805 184 E CB -0.673 28.997 29.700 -0.051 0.000 0.744 184 E HN 0.572 nan 8.360 nan 0.000 0.451 185 T N 0.761 115.287 114.554 -0.046 0.000 2.737 185 T HA -0.176 4.106 4.350 -0.112 0.000 0.265 185 T C 1.741 176.461 174.700 0.034 0.000 1.038 185 T CA 1.304 63.388 62.100 -0.028 0.000 1.144 185 T CB -0.582 68.243 68.868 -0.072 0.000 0.866 185 T HN 0.240 nan 8.240 nan 0.000 0.434 186 Y N 1.747 122.026 120.300 -0.036 0.000 2.151 186 Y HA -0.170 4.310 4.550 -0.117 0.000 0.284 186 Y C 1.996 178.094 175.900 0.329 0.000 1.166 186 Y CA 1.313 59.547 58.100 0.222 0.000 1.163 186 Y CB -0.437 38.159 38.460 0.226 0.000 0.974 186 Y HN 0.137 nan 8.280 nan 0.000 0.511 187 L N -0.820 120.493 121.223 0.149 0.000 2.072 187 L HA 0.027 4.300 4.340 -0.112 0.000 0.205 187 L C 2.034 178.944 176.870 0.068 0.000 1.079 187 L CA 0.724 55.518 54.840 -0.077 0.000 0.752 187 L CB -1.315 40.560 42.059 -0.307 0.000 0.906 187 L HN 0.543 nan 8.230 nan 0.000 0.436 188 G N 1.407 110.258 108.800 0.085 0.000 2.574 188 G HA2 -0.416 3.476 3.960 -0.112 0.000 0.286 188 G HA3 -0.416 3.476 3.960 -0.112 0.000 0.286 188 G C 0.358 175.343 174.900 0.142 0.000 1.212 188 G CA 0.451 45.633 45.100 0.137 0.000 0.979 188 G HN 0.522 nan 8.290 nan 0.000 0.557 189 D N 1.171 121.710 120.400 0.233 0.000 2.378 189 D HA 0.370 4.943 4.640 -0.112 0.000 0.227 189 D C 2.079 178.506 176.300 0.211 0.000 1.012 189 D CA 1.612 55.746 54.000 0.225 0.000 0.905 189 D CB -0.604 40.371 40.800 0.292 0.000 0.895 189 D HN 1.021 nan 8.370 nan 0.000 0.532 190 A N 0.698 123.702 122.820 0.307 0.000 2.066 190 A HA -0.073 4.179 4.320 -0.112 0.000 0.218 190 A C 2.237 179.869 177.584 0.081 0.000 1.157 190 A CA 0.475 52.672 52.037 0.267 0.000 0.670 190 A CB -0.433 18.748 19.000 0.303 0.000 0.804 190 A HN 0.127 nan 8.150 nan 0.000 0.453 191 R N -0.108 120.381 120.500 -0.019 0.000 2.083 191 R HA -0.131 4.141 4.340 -0.112 0.000 0.237 191 R C -0.731 175.569 176.300 0.001 0.000 1.137 191 R CA 1.900 57.957 56.100 -0.072 0.000 0.951 191 R CB -1.476 28.787 30.300 -0.062 0.000 0.851 191 R HN 0.386 nan 8.270 nan 0.000 0.434 192 P HA -0.187 nan 4.420 nan 0.000 0.216 192 P C 0.668 177.747 177.300 -0.367 0.000 1.150 192 P CA 1.529 64.455 63.100 -0.290 0.000 0.843 192 P CB -0.105 31.274 31.700 -0.535 0.000 0.787 193 Y N -1.756 118.432 120.300 -0.187 0.000 2.373 193 Y HA -0.005 4.476 4.550 -0.114 0.000 0.293 193 Y C 2.560 178.494 175.900 0.057 0.000 1.129 193 Y CA 0.799 58.804 58.100 -0.158 0.000 1.226 193 Y CB -0.866 37.453 38.460 -0.235 0.000 1.000 193 Y HN -0.121 nan 8.280 nan 0.000 0.549 194 M N -0.547 119.200 119.600 0.244 0.000 2.236 194 M HA -0.160 4.252 4.480 -0.112 0.000 0.266 194 M C 1.188 177.638 176.300 0.249 0.000 1.070 194 M CA 1.262 56.761 55.300 0.331 0.000 1.137 194 M CB -0.142 32.608 32.600 0.251 0.000 1.378 194 M HN 0.090 nan 8.290 nan 0.000 0.426 195 D N 0.306 120.818 120.400 0.186 0.000 2.263 195 D HA -0.106 4.466 4.640 -0.112 0.000 0.208 195 D C 2.051 178.390 176.300 0.065 0.000 0.971 195 D CA 1.001 55.076 54.000 0.126 0.000 0.867 195 D CB -0.315 40.542 40.800 0.096 0.000 0.929 195 D HN 0.143 nan 8.370 nan 0.000 0.492 196 V N 0.865 120.814 119.914 0.057 0.000 2.453 196 V HA -0.268 3.785 4.120 -0.112 0.000 0.252 196 V C 2.303 178.522 176.094 0.208 0.000 1.068 196 V CA 1.641 63.983 62.300 0.069 0.000 1.070 196 V CB -0.360 31.520 31.823 0.096 0.000 0.664 196 V HN 0.256 nan 8.190 nan 0.000 0.461 197 M N -1.426 118.336 119.600 0.269 0.000 2.429 197 M HA 0.110 4.523 4.480 -0.112 0.000 0.265 197 M C 1.778 178.174 176.300 0.160 0.000 1.120 197 M CA 1.490 56.974 55.300 0.307 0.000 1.173 197 M CB 0.237 32.972 32.600 0.224 0.000 1.343 197 M HN 0.201 nan 8.290 nan 0.000 0.464 198 L N -0.901 120.384 121.223 0.104 0.000 2.477 198 L HA 0.101 4.373 4.340 -0.112 0.000 0.220 198 L C 0.451 177.332 176.870 0.019 0.000 1.106 198 L CA 0.285 55.160 54.840 0.058 0.000 0.851 198 L CB 0.063 42.163 42.059 0.068 0.000 0.994 198 L HN 0.189 nan 8.230 nan 0.000 0.462 199 D N -0.407 120.004 120.400 0.018 0.000 2.788 199 D HA 0.115 4.687 4.640 -0.112 0.000 0.289 199 D C 1.447 177.730 176.300 -0.028 0.000 1.340 199 D CA 0.010 54.002 54.000 -0.014 0.000 0.831 199 D CB 0.398 41.201 40.800 0.005 0.000 1.103 199 D HN -0.028 nan 8.370 nan 0.000 0.476 200 R N -0.778 119.701 120.500 -0.035 0.000 2.200 200 R HA 0.126 4.399 4.340 -0.112 0.000 0.208 200 R C 0.549 176.811 176.300 -0.063 0.000 1.033 200 R CA 0.747 56.799 56.100 -0.080 0.000 1.000 200 R CB 0.346 30.580 30.300 -0.109 0.000 0.906 200 R HN 0.198 nan 8.270 nan 0.000 0.462 201 T N -2.894 111.640 114.554 -0.033 0.000 2.909 201 T HA 0.278 4.560 4.350 -0.112 0.000 0.299 201 T C -2.329 172.355 174.700 -0.026 0.000 1.073 201 T CA -1.959 60.126 62.100 -0.024 0.000 0.999 201 T CB 2.513 71.383 68.868 0.003 0.000 1.098 201 T HN -0.259 nan 8.240 nan 0.000 0.477 202 P HA -0.043 nan 4.420 nan 0.000 0.219 202 P C 1.505 178.789 177.300 -0.026 0.000 1.146 202 P CA 1.084 64.165 63.100 -0.032 0.000 0.808 202 P CB -0.290 31.391 31.700 -0.030 0.000 0.779 203 A N -0.450 122.362 122.820 -0.015 0.000 2.121 203 A HA 0.329 4.582 4.320 -0.112 0.000 0.218 203 A C 1.307 178.889 177.584 -0.005 0.000 1.154 203 A CA 1.158 53.190 52.037 -0.008 0.000 0.679 203 A CB -1.314 17.687 19.000 0.001 0.000 0.795 203 A HN 0.427 nan 8.150 nan 0.000 0.458 204 G N -1.586 107.210 108.800 -0.006 0.000 2.760 204 G HA2 0.056 3.949 3.960 -0.112 0.000 0.246 204 G HA3 0.056 3.949 3.960 -0.112 0.000 0.246 204 G C 0.077 174.991 174.900 0.024 0.000 1.359 204 G CA 0.037 45.140 45.100 0.005 0.000 0.861 204 G HN 1.480 nan 8.290 nan 0.000 0.541 205 T N -2.945 111.643 114.554 0.056 0.000 2.936 205 T HA 0.794 5.076 4.350 -0.112 0.000 0.282 205 T C 0.071 174.747 174.700 -0.040 0.000 1.003 205 T CA -0.004 62.106 62.100 0.016 0.000 1.005 205 T CB 2.030 70.912 68.868 0.023 0.000 1.097 205 T HN 2.142 nan 8.240 nan 0.000 0.532 206 V N -0.243 119.536 119.914 -0.225 0.000 2.962 206 V HA 0.786 4.838 4.120 -0.112 0.000 0.313 206 V C -0.468 175.310 176.094 -0.528 0.000 1.099 206 V CA -0.994 61.065 62.300 -0.402 0.000 0.971 206 V CB 1.666 33.378 31.823 -0.185 0.000 1.028 206 V HN 1.438 nan 8.190 nan 0.000 0.430 207 A N 5.928 128.355 122.820 -0.654 0.000 2.366 207 A HA 0.642 4.894 4.320 -0.112 0.000 0.272 207 A C -0.001 177.469 177.584 -0.191 0.000 1.135 207 A CA -0.400 51.408 52.037 -0.382 0.000 0.804 207 A CB -0.050 18.584 19.000 -0.609 0.000 1.064 207 A HN 0.827 nan 8.150 nan 0.000 0.499 208 I N 2.189 122.723 120.570 -0.061 0.000 2.692 208 I HA 0.129 4.231 4.170 -0.112 0.000 0.284 208 I C 1.477 177.611 176.117 0.029 0.000 1.159 208 I CA 0.210 61.506 61.300 -0.007 0.000 1.423 208 I CB 0.513 38.538 38.000 0.041 0.000 1.380 208 I HN 0.758 nan 8.210 nan 0.000 0.580 209 G N 3.772 112.583 108.800 0.018 0.000 2.491 209 G HA2 0.443 4.335 3.960 -0.112 0.000 0.238 209 G HA3 0.443 4.335 3.960 -0.112 0.000 0.238 209 G C 0.220 175.158 174.900 0.064 0.000 1.277 209 G CA 0.351 45.472 45.100 0.035 0.000 0.851 209 G HN 1.177 nan 8.290 nan 0.000 0.573 210 G N 0.142 108.980 108.800 0.064 0.000 3.209 210 G HA2 0.196 4.088 3.960 -0.112 0.000 0.686 210 G HA3 0.196 4.088 3.960 -0.112 0.000 0.686 210 G C -0.548 174.413 174.900 0.102 0.000 1.065 210 G CA -0.038 45.096 45.100 0.058 0.000 0.812 210 G HN 1.164 nan 8.290 nan 0.000 0.573 211 M N 2.476 122.099 119.600 0.039 0.000 2.134 211 M HA 0.493 4.906 4.480 -0.112 0.000 0.310 211 M C 0.224 176.543 176.300 0.032 0.000 0.966 211 M CA -0.716 54.626 55.300 0.071 0.000 0.922 211 M CB 1.107 33.670 32.600 -0.061 0.000 1.537 211 M HN 0.643 nan 8.290 nan 0.000 0.424 212 Q N 3.981 123.876 119.800 0.159 0.000 2.332 212 Q HA 0.295 4.568 4.340 -0.112 0.000 0.263 212 Q C -1.122 175.017 176.000 0.233 0.000 0.979 212 Q CA 0.426 56.361 55.803 0.220 0.000 0.885 212 Q CB 1.051 30.005 28.738 0.361 0.000 1.218 212 Q HN 0.513 nan 8.270 nan 0.000 0.405 213 K N 2.711 123.227 120.400 0.192 0.000 2.471 213 K HA 0.562 4.814 4.320 -0.112 0.000 0.252 213 K C -1.398 175.469 176.600 0.444 0.000 0.938 213 K CA -0.597 55.766 56.287 0.127 0.000 0.796 213 K CB 1.471 33.761 32.500 -0.350 0.000 1.161 213 K HN 0.627 nan 8.250 nan 0.000 0.425 214 W N -0.173 121.237 121.300 0.183 0.000 2.961 214 W HA 0.681 5.283 4.660 -0.097 0.000 0.368 214 W C -1.878 174.785 176.519 0.239 0.000 1.213 214 W CA -1.075 56.379 57.345 0.182 0.000 1.173 214 W CB 0.541 30.093 29.460 0.153 0.000 1.487 214 W HN 0.102 nan 8.180 nan 0.000 0.585 215 V N 2.691 122.810 119.914 0.340 0.000 2.444 215 V HA 0.461 4.514 4.120 -0.112 0.000 0.294 215 V C -0.370 175.879 176.094 0.257 0.000 1.022 215 V CA -0.858 61.569 62.300 0.212 0.000 0.850 215 V CB 1.222 33.160 31.823 0.192 0.000 0.992 215 V HN 0.501 nan 8.190 nan 0.000 0.426 216 I N 6.835 127.526 120.570 0.203 0.000 2.406 216 I HA 0.391 4.493 4.170 -0.112 0.000 0.290 216 I C -2.123 174.105 176.117 0.185 0.000 0.999 216 I CA -2.080 59.371 61.300 0.250 0.000 1.124 216 I CB 2.831 41.035 38.000 0.339 0.000 1.289 216 I HN 0.420 nan 8.210 nan 0.000 0.441 217 P HA 0.054 nan 4.420 nan 0.000 0.231 217 P C -0.530 176.846 177.300 0.128 0.000 1.756 217 P CA -0.035 63.137 63.100 0.119 0.000 0.990 217 P CB -0.519 31.238 31.700 0.096 0.000 1.973 218 C N -0.680 118.707 119.300 0.145 0.000 3.236 218 C HA 0.530 4.922 4.460 -0.112 0.000 0.312 218 C C 0.050 175.114 174.990 0.124 0.000 1.374 218 C CA -1.298 57.813 59.018 0.155 0.000 1.455 218 C CB 1.193 29.053 27.740 0.201 0.000 1.834 218 C HN 0.288 nan 8.230 nan 0.000 0.460 219 N N 1.327 120.111 118.700 0.141 0.000 2.508 219 N HA 0.053 4.725 4.740 -0.112 0.000 0.264 219 N C 1.212 176.641 175.510 -0.136 0.000 1.216 219 N CA 0.162 53.211 53.050 -0.002 0.000 0.943 219 N CB 0.710 39.097 38.487 -0.166 0.000 1.113 219 N HN 1.017 nan 8.380 nan 0.000 0.447 220 W N 4.731 125.967 121.300 -0.107 0.000 2.350 220 W HA -0.109 4.474 4.660 -0.128 0.000 0.289 220 W C 0.831 177.116 176.519 -0.390 0.000 1.215 220 W CA 0.411 57.627 57.345 -0.216 0.000 1.236 220 W CB -0.517 28.959 29.460 0.027 0.000 1.130 220 W HN 0.524 nan 8.180 nan 0.000 0.541 221 K N 0.299 119.980 120.400 -1.198 0.000 2.148 221 K HA -0.105 4.148 4.320 -0.112 0.000 0.204 221 K C 1.959 178.133 176.600 -0.710 0.000 1.050 221 K CA 1.669 57.262 56.287 -1.157 0.000 0.942 221 K CB -0.686 31.083 32.500 -1.218 0.000 0.724 221 K HN 0.103 nan 8.250 nan 0.000 0.446 222 F N 0.924 120.490 119.950 -0.641 0.000 2.171 222 F HA -0.244 4.211 4.527 -0.121 0.000 0.300 222 F C 2.534 177.648 175.800 -1.143 0.000 1.090 222 F CA 0.872 58.374 58.000 -0.830 0.000 1.293 222 F CB -0.202 38.188 39.000 -1.017 0.000 1.013 222 F HN 0.072 nan 8.300 nan 0.000 0.486 223 A N -0.000 122.026 122.820 -1.323 0.000 1.872 223 A HA 0.018 4.270 4.320 -0.112 0.000 0.214 223 A C 2.337 179.304 177.584 -1.029 0.000 1.187 223 A CA 1.340 52.286 52.037 -1.818 0.000 0.614 223 A CB -1.229 16.238 19.000 -2.555 0.000 0.826 223 A HN 0.280 nan 8.150 nan 0.000 0.442 224 A N -0.430 121.900 122.820 -0.816 0.000 1.902 224 A HA -0.195 4.058 4.320 -0.112 0.000 0.217 224 A C 2.051 179.606 177.584 -0.047 0.000 1.181 224 A CA 1.781 53.712 52.037 -0.176 0.000 0.623 224 A CB -0.547 18.478 19.000 0.042 0.000 0.818 224 A HN 0.625 nan 8.150 nan 0.000 0.443 225 E N -0.573 119.507 120.200 -0.200 0.000 2.077 225 E HA -0.272 4.011 4.350 -0.112 0.000 0.193 225 E C 2.220 178.829 176.600 0.015 0.000 0.989 225 E CA 1.451 57.780 56.400 -0.119 0.000 0.800 225 E CB -0.162 29.472 29.700 -0.109 0.000 0.746 225 E HN 0.780 nan 8.360 nan 0.000 0.452 226 Q N -0.709 119.119 119.800 0.047 0.000 2.096 226 Q HA -0.172 4.100 4.340 -0.112 0.000 0.204 226 Q C 1.809 177.864 176.000 0.091 0.000 0.982 226 Q CA 1.527 57.403 55.803 0.121 0.000 0.850 226 Q CB -0.075 28.836 28.738 0.288 0.000 0.901 226 Q HN 0.250 nan 8.270 nan 0.000 0.422 227 F N -1.012 118.989 119.950 0.085 0.000 2.456 227 F HA -0.088 4.415 4.527 -0.041 0.000 0.298 227 F C 2.362 178.285 175.800 0.205 0.000 1.104 227 F CA 0.351 58.446 58.000 0.159 0.000 1.435 227 F CB -0.469 38.714 39.000 0.305 0.000 1.078 227 F HN 0.296 nan 8.300 nan 0.000 0.546 228 C N -1.507 117.963 119.300 0.282 0.000 2.466 228 C HA -0.010 4.383 4.460 -0.112 0.000 0.278 228 C C 2.608 177.736 174.990 0.230 0.000 1.288 228 C CA 1.637 60.782 59.018 0.212 0.000 1.722 228 C CB -0.738 27.061 27.740 0.099 0.000 2.017 228 C HN 0.448 nan 8.230 nan 0.000 0.488 229 S N -1.844 113.935 115.700 0.131 0.000 2.700 229 S HA 0.148 4.551 4.470 -0.112 0.000 0.272 229 S C -0.434 174.180 174.600 0.024 0.000 1.052 229 S CA 0.031 58.300 58.200 0.115 0.000 1.317 229 S CB -0.321 62.904 63.200 0.041 0.000 1.212 229 S HN 0.597 nan 8.310 nan 0.000 0.675 230 D N 1.865 122.160 120.400 -0.176 0.000 2.485 230 D HA 0.329 4.902 4.640 -0.112 0.000 0.256 230 D C 0.548 176.825 176.300 -0.038 0.000 1.141 230 D CA -0.307 53.691 54.000 -0.003 0.000 0.942 230 D CB 0.977 41.840 40.800 0.105 0.000 1.003 230 D HN 0.293 nan 8.370 nan 0.000 0.507 231 M N 2.971 122.588 119.600 0.028 0.000 2.388 231 M HA 0.052 4.464 4.480 -0.112 0.000 0.265 231 M C 1.401 177.888 176.300 0.312 0.000 1.088 231 M CA 0.825 56.180 55.300 0.092 0.000 1.134 231 M CB -0.334 32.255 32.600 -0.017 0.000 1.384 231 M HN 0.461 nan 8.290 nan 0.000 0.447 232 Y N 0.654 121.108 120.300 0.257 0.000 2.096 232 Y HA -0.472 4.010 4.550 -0.114 0.000 0.278 232 Y C 2.659 178.551 175.900 -0.014 0.000 1.192 232 Y CA 2.234 60.383 58.100 0.082 0.000 1.143 232 Y CB -0.397 38.110 38.460 0.077 0.000 0.963 232 Y HN 0.569 nan 8.280 nan 0.000 0.505 233 H N -1.011 118.054 119.070 -0.008 0.000 2.421 233 H HA -0.109 4.378 4.556 -0.114 0.000 0.298 233 H C 2.006 177.295 175.328 -0.066 0.000 1.087 233 H CA 1.339 57.306 56.048 -0.137 0.000 1.330 233 H CB -0.678 29.027 29.762 -0.094 0.000 1.388 233 H HN 0.435 nan 8.280 nan 0.000 0.526 234 A N 1.060 123.484 122.820 -0.660 0.000 1.975 234 A HA 0.145 4.398 4.320 -0.112 0.000 0.215 234 A C 2.606 180.213 177.584 0.038 0.000 1.170 234 A CA 0.781 52.677 52.037 -0.234 0.000 0.656 234 A CB -0.744 18.157 19.000 -0.166 0.000 0.821 234 A HN 0.569 nan 8.150 nan 0.000 0.449 235 G N -0.936 107.909 108.800 0.075 0.000 3.088 235 G HA2 0.291 4.184 3.960 -0.112 0.000 0.212 235 G HA3 0.291 4.184 3.960 -0.112 0.000 0.212 235 G C 0.903 175.736 174.900 -0.113 0.000 1.173 235 G CA 1.371 46.531 45.100 0.099 0.000 0.779 235 G HN 0.630 nan 8.290 nan 0.000 0.540 236 T N -3.460 110.995 114.554 -0.166 0.000 2.639 236 T HA 0.173 4.456 4.350 -0.112 0.000 0.156 236 T C 1.880 176.489 174.700 -0.153 0.000 0.817 236 T CA 1.235 63.208 62.100 -0.213 0.000 0.914 236 T CB 0.331 68.962 68.868 -0.395 0.000 2.461 236 T HN 0.078 nan 8.240 nan 0.000 0.367 237 T N -1.324 113.121 114.554 -0.181 0.000 2.985 237 T HA 0.225 4.507 4.350 -0.112 0.000 0.254 237 T C 1.781 176.386 174.700 -0.159 0.000 1.021 237 T CA 0.657 62.669 62.100 -0.147 0.000 0.957 237 T CB -0.533 68.247 68.868 -0.147 0.000 1.047 237 T HN 0.393 nan 8.240 nan 0.000 0.511 238 T N 1.427 115.857 114.554 -0.206 0.000 2.857 238 T HA -0.024 4.259 4.350 -0.112 0.000 0.266 238 T C 1.057 175.528 174.700 -0.382 0.000 1.048 238 T CA 0.988 62.899 62.100 -0.314 0.000 1.139 238 T CB -0.236 68.427 68.868 -0.341 0.000 0.874 238 T HN 0.480 nan 8.240 nan 0.000 0.455 239 H N 0.284 119.318 119.070 -0.060 0.000 2.528 239 H HA 0.396 4.883 4.556 -0.116 0.000 0.282 239 H C 1.694 176.905 175.328 -0.195 0.000 1.097 239 H CA -0.337 55.619 56.048 -0.155 0.000 1.121 239 H CB -0.200 29.548 29.762 -0.023 0.000 1.590 239 H HN 0.276 nan 8.280 nan 0.000 0.553 240 L N 0.671 121.863 121.223 -0.052 0.000 2.021 240 L HA -0.270 4.003 4.340 -0.112 0.000 0.215 240 L C 2.536 179.346 176.870 -0.100 0.000 1.074 240 L CA 2.124 56.925 54.840 -0.064 0.000 0.760 240 L CB -0.482 41.536 42.059 -0.068 0.000 0.889 240 L HN 0.291 nan 8.230 nan 0.000 0.433 241 S N -0.593 115.028 115.700 -0.130 0.000 2.414 241 S HA -0.043 4.360 4.470 -0.112 0.000 0.227 241 S C 2.083 176.542 174.600 -0.234 0.000 1.022 241 S CA 0.615 58.727 58.200 -0.147 0.000 0.958 241 S CB -0.772 62.352 63.200 -0.127 0.000 0.797 241 S HN 0.411 nan 8.310 nan 0.000 0.493 242 G N 2.010 110.562 108.800 -0.414 0.000 2.422 242 G HA2 -0.048 3.845 3.960 -0.112 0.000 0.218 242 G HA3 -0.048 3.845 3.960 -0.112 0.000 0.218 242 G C 1.388 175.913 174.900 -0.626 0.000 1.146 242 G CA 0.944 45.533 45.100 -0.851 0.000 0.769 242 G HN 0.557 nan 8.290 nan 0.000 0.547 243 I N -0.130 120.230 120.570 -0.349 0.000 2.202 243 I HA -0.108 3.994 4.170 -0.112 0.000 0.242 243 I C 2.572 178.673 176.117 -0.027 0.000 1.091 243 I CA 0.426 61.712 61.300 -0.024 0.000 1.368 243 I CB -0.255 37.767 38.000 0.036 0.000 1.058 243 I HN 0.112 nan 8.210 nan 0.000 0.410 244 L N 1.176 122.359 121.223 -0.067 0.000 2.051 244 L HA -0.264 4.009 4.340 -0.112 0.000 0.214 244 L C 2.546 179.390 176.870 -0.044 0.000 1.076 244 L CA 2.241 57.052 54.840 -0.050 0.000 0.758 244 L CB -0.740 41.282 42.059 -0.062 0.000 0.890 244 L HN 0.254 nan 8.230 nan 0.000 0.433 245 A N -1.276 121.502 122.820 -0.070 0.000 2.019 245 A HA -0.026 4.226 4.320 -0.112 0.000 0.219 245 A C 2.122 179.702 177.584 -0.007 0.000 1.164 245 A CA 1.413 53.419 52.037 -0.051 0.000 0.644 245 A CB -1.090 17.860 19.000 -0.084 0.000 0.805 245 A HN 0.515 nan 8.150 nan 0.000 0.449 246 G N -0.588 108.230 108.800 0.030 0.000 3.088 246 G HA2 0.405 4.297 3.960 -0.112 0.000 0.217 246 G HA3 0.405 4.297 3.960 -0.112 0.000 0.217 246 G C 0.557 175.488 174.900 0.051 0.000 1.159 246 G CA 0.368 45.510 45.100 0.069 0.000 0.760 246 G HN 0.658 nan 8.290 nan 0.000 0.550 247 I N -2.166 118.422 120.570 0.029 0.000 2.676 247 I HA 0.624 4.726 4.170 -0.112 0.000 0.309 247 I C -2.532 173.593 176.117 0.013 0.000 0.990 247 I CA -2.805 58.508 61.300 0.023 0.000 1.168 247 I CB 1.482 39.493 38.000 0.018 0.000 1.343 247 I HN -0.277 nan 8.210 nan 0.000 0.482 248 P HA 0.111 nan 4.420 nan 0.000 0.267 248 P C -2.156 175.145 177.300 0.001 0.000 1.195 248 P CA -0.671 62.434 63.100 0.007 0.000 0.773 248 P CB -0.207 31.498 31.700 0.008 0.000 0.837 249 P HA -0.159 nan 4.420 nan 0.000 0.218 249 P C 0.808 178.104 177.300 -0.006 0.000 1.148 249 P CA 1.440 64.536 63.100 -0.007 0.000 0.822 249 P CB 0.069 31.765 31.700 -0.007 0.000 0.784 250 E N -1.554 118.645 120.200 -0.003 0.000 2.358 250 E HA 0.045 4.327 4.350 -0.112 0.000 0.195 250 E C 0.885 177.484 176.600 -0.002 0.000 1.010 250 E CA 0.517 56.915 56.400 -0.003 0.000 0.856 250 E CB -0.455 29.245 29.700 -0.001 0.000 0.795 250 E HN 0.315 nan 8.360 nan 0.000 0.504 251 M N 1.187 120.786 119.600 -0.001 0.000 2.342 251 M HA 0.220 4.632 4.480 -0.112 0.000 0.332 251 M C -0.277 176.020 176.300 -0.005 0.000 1.166 251 M CA -0.668 54.632 55.300 -0.001 0.000 1.086 251 M CB 1.065 33.666 32.600 0.003 0.000 1.541 251 M HN -0.065 nan 8.290 nan 0.000 0.462 252 D N 0.605 121.002 120.400 -0.006 0.000 2.758 252 D HA 0.309 4.882 4.640 -0.112 0.000 0.262 252 D C 0.352 176.648 176.300 -0.008 0.000 1.113 252 D CA -0.697 53.297 54.000 -0.010 0.000 1.114 252 D CB 0.407 41.199 40.800 -0.013 0.000 1.363 252 D HN 0.538 nan 8.370 nan 0.000 0.617 253 L N 0.110 121.326 121.223 -0.012 0.000 2.456 253 L HA -0.058 4.215 4.340 -0.112 0.000 0.224 253 L C 1.949 178.815 176.870 -0.006 0.000 1.148 253 L CA 1.224 56.058 54.840 -0.010 0.000 0.825 253 L CB -0.535 41.514 42.059 -0.017 0.000 0.937 253 L HN 0.466 nan 8.230 nan 0.000 0.450 254 S N -1.592 114.104 115.700 -0.006 0.000 2.522 254 S HA -0.115 4.288 4.470 -0.112 0.000 0.227 254 S C 1.615 176.215 174.600 0.000 0.000 0.986 254 S CA 0.258 58.456 58.200 -0.004 0.000 0.929 254 S CB 0.049 63.246 63.200 -0.005 0.000 0.769 254 S HN 0.383 nan 8.310 nan 0.000 0.529 255 Q N 1.070 120.871 119.800 0.001 0.000 2.319 255 Q HA 0.505 4.778 4.340 -0.112 0.000 0.202 255 Q C 0.376 176.380 176.000 0.007 0.000 0.896 255 Q CA 0.461 56.266 55.803 0.004 0.000 0.942 255 Q CB 0.523 29.263 28.738 0.005 0.000 1.083 255 Q HN 0.651 nan 8.270 nan 0.000 0.510 256 A N 1.124 123.948 122.820 0.006 0.000 2.316 256 A HA 0.303 4.556 4.320 -0.112 0.000 0.311 256 A C -0.544 177.044 177.584 0.007 0.000 1.339 256 A CA -0.410 51.633 52.037 0.010 0.000 0.960 256 A CB 0.181 19.188 19.000 0.012 0.000 1.152 256 A HN 0.196 nan 8.150 nan 0.000 0.547 257 Q N 2.799 122.602 119.800 0.005 0.000 2.288 257 Q HA 0.366 4.639 4.340 -0.112 0.000 0.254 257 Q C -0.173 175.824 176.000 -0.004 0.000 0.932 257 Q CA -0.478 55.326 55.803 0.002 0.000 0.902 257 Q CB 0.850 29.589 28.738 0.001 0.000 1.203 257 Q HN 0.800 nan 8.270 nan 0.000 0.415 258 I N 5.738 126.312 120.570 0.006 0.000 2.396 258 I HA 0.332 4.435 4.170 -0.112 0.000 0.289 258 I C -2.370 173.745 176.117 -0.003 0.000 1.056 258 I CA -2.020 59.287 61.300 0.011 0.000 1.365 258 I CB 0.914 38.931 38.000 0.029 0.000 1.407 258 I HN 0.604 nan 8.210 nan 0.000 0.509 259 P HA 0.181 nan 4.420 nan 0.000 0.271 259 P C 0.179 177.462 177.300 -0.028 0.000 1.220 259 P CA -0.007 62.916 63.100 -0.294 0.000 0.768 259 P CB 0.611 31.710 31.700 -1.003 0.000 0.848 260 T N -1.091 113.499 114.554 0.060 0.000 3.087 260 T HA 0.201 4.483 4.350 -0.112 0.000 0.283 260 T C 0.321 175.193 174.700 0.287 0.000 0.956 260 T CA -0.236 62.044 62.100 0.300 0.000 0.894 260 T CB 0.023 69.074 68.868 0.305 0.000 1.160 260 T HN 0.136 nan 8.240 nan 0.000 0.532 261 K N 1.480 121.983 120.400 0.172 0.000 2.240 261 K HA 0.681 4.934 4.320 -0.112 0.000 0.271 261 K C -0.032 176.683 176.600 0.190 0.000 1.018 261 K CA -0.504 55.910 56.287 0.213 0.000 0.874 261 K CB 1.557 34.159 32.500 0.170 0.000 1.098 261 K HN 0.463 nan 8.250 nan 0.000 0.458 262 G N 2.020 110.863 108.800 0.071 0.000 2.315 262 G HA2 0.113 4.006 3.960 -0.112 0.000 0.294 262 G HA3 0.113 4.006 3.960 -0.112 0.000 0.294 262 G C -1.707 172.905 174.900 -0.480 0.000 1.300 262 G CA -0.766 44.210 45.100 -0.207 0.000 0.843 262 G HN 0.506 nan 8.290 nan 0.000 0.527 263 N N -0.621 117.446 118.700 -1.055 0.000 2.774 263 N HA 0.570 5.242 4.740 -0.112 0.000 0.264 263 N C -1.428 173.155 175.510 -1.546 0.000 1.415 263 N CA -0.575 51.808 53.050 -1.111 0.000 0.815 263 N CB 2.585 40.495 38.487 -0.962 0.000 1.514 263 N HN 0.690 nan 8.380 nan 0.000 0.523 264 Q N 0.977 120.196 119.800 -0.969 0.000 2.289 264 Q HA 0.370 4.642 4.340 -0.112 0.000 0.270 264 Q C -1.872 173.941 176.000 -0.312 0.000 1.038 264 Q CA -0.598 54.797 55.803 -0.681 0.000 0.812 264 Q CB 1.732 30.225 28.738 -0.408 0.000 1.300 264 Q HN 0.521 nan 8.270 nan 0.000 0.427 265 F N 3.927 123.668 119.950 -0.347 0.000 2.420 265 F HA 0.538 4.995 4.527 -0.116 0.000 0.342 265 F C -0.988 174.717 175.800 -0.158 0.000 1.113 265 F CA -0.699 57.173 58.000 -0.213 0.000 1.059 265 F CB 1.076 39.794 39.000 -0.472 0.000 1.128 265 F HN 0.543 nan 8.300 nan 0.000 0.475 266 R N 5.665 125.677 120.500 -0.814 0.000 2.343 266 R HA 0.717 4.989 4.340 -0.112 0.000 0.320 266 R C -0.832 174.770 176.300 -1.165 0.000 0.956 266 R CA -0.750 54.841 56.100 -0.847 0.000 0.836 266 R CB 1.132 31.194 30.300 -0.397 0.000 1.151 266 R HN 0.914 nan 8.270 nan 0.000 0.450 267 A N 3.416 125.561 122.820 -1.124 0.000 2.531 267 A HA 0.239 4.491 4.320 -0.112 0.000 0.236 267 A C 1.310 178.774 177.584 -0.200 0.000 1.062 267 A CA 0.627 52.357 52.037 -0.512 0.000 0.760 267 A CB 0.360 19.290 19.000 -0.116 0.000 0.995 267 A HN 1.036 nan 8.150 nan 0.000 0.501 268 A N 1.813 124.668 122.820 0.059 0.000 1.940 268 A HA 0.052 4.304 4.320 -0.112 0.000 0.219 268 A C 0.655 178.318 177.584 0.131 0.000 1.176 268 A CA 1.631 53.727 52.037 0.099 0.000 0.631 268 A CB -0.239 18.868 19.000 0.178 0.000 0.814 268 A HN 1.259 nan 8.150 nan 0.000 0.446 269 W N -2.937 118.309 121.300 -0.090 0.000 3.274 269 W HA 0.459 5.052 4.660 -0.112 0.000 0.327 269 W C 0.419 176.672 176.519 -0.444 0.000 1.172 269 W CA 0.153 57.393 57.345 -0.176 0.000 1.217 269 W CB 1.327 30.748 29.460 -0.065 0.000 1.376 269 W HN 0.755 nan 8.180 nan 0.000 0.507 270 G N 2.052 109.865 108.800 -1.645 0.000 2.229 270 G HA2 0.190 4.082 3.960 -0.112 0.000 0.189 270 G HA3 0.190 4.082 3.960 -0.112 0.000 0.189 270 G C 0.942 174.528 174.900 -2.189 0.000 1.000 270 G CA 0.444 44.039 45.100 -2.509 0.000 0.663 270 G HN 2.144 nan 8.290 nan 0.000 0.493 271 G N -0.245 107.733 108.800 -1.371 0.000 2.159 271 G HA2 -0.241 3.652 3.960 -0.112 0.000 0.256 271 G HA3 -0.241 3.652 3.960 -0.112 0.000 0.256 271 G C 0.307 174.955 174.900 -0.419 0.000 0.977 271 G CA 0.882 45.493 45.100 -0.814 0.000 0.652 271 G HN 1.419 nan 8.290 nan 0.000 0.531 272 H N 0.439 119.394 119.070 -0.193 0.000 2.607 272 H HA 0.603 5.091 4.556 -0.114 0.000 0.367 272 H C 0.782 176.036 175.328 -0.124 0.000 1.181 272 H CA 0.425 56.455 56.048 -0.029 0.000 1.402 272 H CB 1.293 31.096 29.762 0.069 0.000 1.474 272 H HN 0.853 nan 8.280 nan 0.000 0.596 273 G N -0.697 108.167 108.800 0.107 0.000 2.703 273 G HA2 0.421 4.314 3.960 -0.112 0.000 0.294 273 G HA3 0.421 4.314 3.960 -0.112 0.000 0.294 273 G C -1.303 173.667 174.900 0.116 0.000 1.451 273 G CA -0.435 44.656 45.100 -0.015 0.000 0.869 273 G HN 0.652 nan 8.290 nan 0.000 0.516 274 S N -1.252 114.507 115.700 0.099 0.000 2.579 274 S HA 0.923 5.326 4.470 -0.112 0.000 0.272 274 S C -0.276 174.229 174.600 -0.159 0.000 1.141 274 S CA 0.172 58.371 58.200 -0.002 0.000 0.843 274 S CB 1.843 65.053 63.200 0.017 0.000 1.122 274 S HN 1.945 nan 8.310 nan 0.000 0.468 275 G N 1.073 109.547 108.800 -0.544 0.000 2.704 275 G HA2 0.747 4.639 3.960 -0.112 0.000 0.293 275 G HA3 0.747 4.639 3.960 -0.112 0.000 0.293 275 G C -1.870 172.705 174.900 -0.542 0.000 1.421 275 G CA -0.494 44.145 45.100 -0.769 0.000 0.870 275 G HN 1.046 nan 8.290 nan 0.000 0.492 276 W N -0.224 120.729 121.300 -0.579 0.000 3.059 276 W HA 0.712 5.301 4.660 -0.118 0.000 0.329 276 W C -1.977 174.267 176.519 -0.458 0.000 1.246 276 W CA -1.920 55.148 57.345 -0.461 0.000 1.190 276 W CB 0.761 30.056 29.460 -0.275 0.000 1.423 276 W HN 0.556 nan 8.180 nan 0.000 0.571 277 Y N 1.005 121.336 120.300 0.053 0.000 2.335 277 Y HA 0.600 5.083 4.550 -0.112 0.000 0.323 277 Y C 0.231 176.263 175.900 0.221 0.000 1.224 277 Y CA -1.276 56.833 58.100 0.014 0.000 1.241 277 Y CB 1.665 40.139 38.460 0.024 0.000 1.235 277 Y HN 0.199 nan 8.280 nan 0.000 0.492 278 V N 2.374 122.510 119.914 0.370 0.000 2.448 278 V HA 0.189 4.242 4.120 -0.112 0.000 0.295 278 V C -0.901 175.345 176.094 0.253 0.000 1.025 278 V CA -1.098 61.420 62.300 0.362 0.000 0.859 278 V CB 1.266 33.340 31.823 0.418 0.000 0.988 278 V HN 0.888 nan 8.190 nan 0.000 0.431 279 D N 3.716 124.247 120.400 0.218 0.000 2.760 279 D HA -0.146 4.427 4.640 -0.112 0.000 0.244 279 D C 0.117 176.482 176.300 0.110 0.000 1.123 279 D CA 0.850 54.940 54.000 0.150 0.000 0.719 279 D CB -0.477 40.402 40.800 0.132 0.000 1.045 279 D HN 0.794 nan 8.370 nan 0.000 0.426 280 E N -0.844 119.421 120.200 0.110 0.000 4.090 280 E HA 0.236 4.518 4.350 -0.112 0.000 0.235 280 E C -2.029 174.602 176.600 0.052 0.000 1.187 280 E CA -1.013 55.407 56.400 0.033 0.000 1.308 280 E CB 0.860 30.535 29.700 -0.042 0.000 1.222 280 E HN 0.061 nan 8.360 nan 0.000 0.414 281 P HA 0.024 nan 4.420 nan 0.000 0.222 281 P C 1.433 178.762 177.300 0.048 0.000 1.153 281 P CA 0.813 63.959 63.100 0.076 0.000 0.798 281 P CB 0.365 32.110 31.700 0.075 0.000 0.796 282 G N 0.659 109.475 108.800 0.028 0.000 2.462 282 G HA2 -0.270 3.622 3.960 -0.112 0.000 0.220 282 G HA3 -0.270 3.622 3.960 -0.112 0.000 0.220 282 G C 1.679 176.591 174.900 0.021 0.000 1.121 282 G CA 1.280 46.392 45.100 0.020 0.000 0.758 282 G HN 0.425 nan 8.290 nan 0.000 0.559 283 S N 0.009 115.719 115.700 0.017 0.000 2.402 283 S HA 0.003 4.405 4.470 -0.112 0.000 0.229 283 S C 2.179 176.804 174.600 0.043 0.000 1.021 283 S CA 1.184 59.408 58.200 0.040 0.000 0.974 283 S CB -0.183 63.042 63.200 0.043 0.000 0.800 283 S HN 0.197 nan 8.310 nan 0.000 0.484 284 L N 0.717 121.960 121.223 0.032 0.000 2.127 284 L HA 0.354 4.627 4.340 -0.112 0.000 0.203 284 L C 2.181 179.023 176.870 -0.047 0.000 1.080 284 L CA 1.135 55.965 54.840 -0.017 0.000 0.768 284 L CB -0.947 41.107 42.059 -0.008 0.000 0.924 284 L HN 0.366 nan 8.230 nan 0.000 0.444 285 L N 0.312 121.526 121.223 -0.015 0.000 2.013 285 L HA -0.161 4.112 4.340 -0.112 0.000 0.212 285 L C 2.446 179.306 176.870 -0.016 0.000 1.073 285 L CA 2.256 57.083 54.840 -0.022 0.000 0.753 285 L CB -0.972 41.091 42.059 0.007 0.000 0.890 285 L HN 0.281 nan 8.230 nan 0.000 0.432 286 A N -1.752 121.078 122.820 0.016 0.000 2.015 286 A HA -0.059 4.193 4.320 -0.112 0.000 0.219 286 A C 2.111 179.734 177.584 0.065 0.000 1.163 286 A CA 1.754 53.824 52.037 0.056 0.000 0.646 286 A CB -0.670 18.382 19.000 0.088 0.000 0.806 286 A HN 0.353 nan 8.150 nan 0.000 0.448 287 V N -1.317 118.587 119.914 -0.016 0.000 2.436 287 V HA -0.015 4.037 4.120 -0.112 0.000 0.240 287 V C 2.153 178.200 176.094 -0.079 0.000 1.040 287 V CA 1.351 63.594 62.300 -0.094 0.000 1.052 287 V CB -0.322 31.366 31.823 -0.226 0.000 0.707 287 V HN 0.442 nan 8.190 nan 0.000 0.469 288 M N -0.369 119.103 119.600 -0.213 0.000 2.382 288 M HA 0.382 4.795 4.480 -0.112 0.000 0.247 288 M C 0.974 176.735 176.300 -0.898 0.000 1.104 288 M CA 0.769 55.756 55.300 -0.521 0.000 1.030 288 M CB -0.229 32.120 32.600 -0.417 0.000 1.424 288 M HN 0.516 nan 8.290 nan 0.000 0.486 289 G N 1.844 110.383 108.800 -0.435 0.000 2.781 289 G HA2 -0.151 3.741 3.960 -0.112 0.000 0.683 289 G HA3 -0.151 3.741 3.960 -0.112 0.000 0.683 289 G C -2.179 172.621 174.900 -0.167 0.000 1.390 289 G CA -0.527 44.427 45.100 -0.243 0.000 0.850 289 G HN 0.134 nan 8.290 nan 0.000 0.557 290 P HA -0.040 nan 4.420 nan 0.000 0.221 290 P C 1.457 178.750 177.300 -0.012 0.000 1.150 290 P CA 1.424 64.511 63.100 -0.021 0.000 0.800 290 P CB 0.086 31.791 31.700 0.008 0.000 0.787 291 K N -0.353 120.029 120.400 -0.030 0.000 2.062 291 K HA -0.006 4.246 4.320 -0.112 0.000 0.205 291 K C 2.139 178.746 176.600 0.011 0.000 1.051 291 K CA 0.863 57.151 56.287 0.002 0.000 0.941 291 K CB -0.529 31.970 32.500 -0.002 0.000 0.719 291 K HN -0.026 nan 8.250 nan 0.000 0.440 292 V N 1.359 121.203 119.914 -0.116 0.000 2.307 292 V HA -0.222 3.831 4.120 -0.112 0.000 0.245 292 V C 2.094 178.221 176.094 0.055 0.000 1.045 292 V CA 2.041 64.250 62.300 -0.151 0.000 1.024 292 V CB -0.595 30.899 31.823 -0.549 0.000 0.651 292 V HN 0.376 nan 8.190 nan 0.000 0.449 293 T N -0.728 113.822 114.554 -0.007 0.000 2.737 293 T HA -0.303 3.980 4.350 -0.112 0.000 0.269 293 T C 1.914 176.713 174.700 0.165 0.000 1.040 293 T CA 1.923 64.069 62.100 0.077 0.000 1.142 293 T CB -0.228 68.654 68.868 0.023 0.000 0.861 293 T HN 0.361 nan 8.240 nan 0.000 0.456 294 Q N -0.413 119.471 119.800 0.139 0.000 2.269 294 Q HA 0.071 4.344 4.340 -0.112 0.000 0.201 294 Q C 1.715 177.826 176.000 0.185 0.000 0.946 294 Q CA 0.833 56.718 55.803 0.137 0.000 0.877 294 Q CB -0.298 28.500 28.738 0.101 0.000 0.963 294 Q HN 0.747 nan 8.270 nan 0.000 0.472 295 Y N -1.554 118.825 120.300 0.131 0.000 2.337 295 Y HA -0.126 4.356 4.550 -0.113 0.000 0.293 295 Y C 1.746 177.778 175.900 0.220 0.000 1.123 295 Y CA 1.186 59.383 58.100 0.161 0.000 1.201 295 Y CB -0.164 38.412 38.460 0.192 0.000 1.011 295 Y HN 0.288 nan 8.280 nan 0.000 0.545 296 W N 1.075 122.444 121.300 0.115 0.000 2.467 296 W HA -0.129 4.469 4.660 -0.103 0.000 0.275 296 W C 1.385 177.890 176.519 -0.023 0.000 1.239 296 W CA 2.179 59.554 57.345 0.051 0.000 1.266 296 W CB 0.080 29.621 29.460 0.136 0.000 1.112 296 W HN 0.326 nan 8.180 nan 0.000 0.576 297 T N -3.365 111.252 114.554 0.105 0.000 2.964 297 T HA 0.155 4.438 4.350 -0.112 0.000 0.249 297 T C 0.240 174.928 174.700 -0.020 0.000 1.000 297 T CA 0.028 62.149 62.100 0.035 0.000 0.992 297 T CB 0.632 69.578 68.868 0.130 0.000 1.087 297 T HN -0.210 nan 8.240 nan 0.000 0.489 298 E N 0.688 120.879 120.200 -0.015 0.000 2.367 298 E HA 0.606 4.888 4.350 -0.112 0.000 0.273 298 E C 0.200 176.774 176.600 -0.044 0.000 0.903 298 E CA -0.330 56.057 56.400 -0.021 0.000 0.764 298 E CB 1.990 31.698 29.700 0.014 0.000 1.252 298 E HN 0.529 nan 8.360 nan 0.000 0.446 299 G N 1.900 110.673 108.800 -0.045 0.000 2.631 299 G HA2 -0.175 3.717 3.960 -0.112 0.000 0.504 299 G HA3 -0.175 3.717 3.960 -0.112 0.000 0.504 299 G C -2.286 172.569 174.900 -0.076 0.000 1.306 299 G CA -0.448 44.627 45.100 -0.042 0.000 0.897 299 G HN 0.398 nan 8.290 nan 0.000 0.520 300 P HA -0.003 nan 4.420 nan 0.000 0.215 300 P C 2.315 179.550 177.300 -0.108 0.000 1.157 300 P CA 3.144 66.206 63.100 -0.063 0.000 0.868 300 P CB -0.135 31.548 31.700 -0.028 0.000 0.788 301 A N -0.102 122.624 122.820 -0.158 0.000 1.902 301 A HA -0.115 4.138 4.320 -0.112 0.000 0.217 301 A C 2.331 179.715 177.584 -0.333 0.000 1.181 301 A CA 2.211 54.089 52.037 -0.264 0.000 0.623 301 A CB -1.604 17.110 19.000 -0.476 0.000 0.818 301 A HN 0.206 nan 8.150 nan 0.000 0.443 302 A N -0.476 122.138 122.820 -0.344 0.000 1.929 302 A HA -0.082 4.170 4.320 -0.112 0.000 0.216 302 A C 1.903 179.343 177.584 -0.240 0.000 1.176 302 A CA 1.478 53.312 52.037 -0.338 0.000 0.628 302 A CB -0.416 18.417 19.000 -0.279 0.000 0.816 302 A HN 0.621 nan 8.150 nan 0.000 0.444 303 E N -0.661 119.436 120.200 -0.171 0.000 2.047 303 E HA -0.174 4.108 4.350 -0.112 0.000 0.191 303 E C 1.931 178.458 176.600 -0.122 0.000 0.987 303 E CA 1.170 57.495 56.400 -0.125 0.000 0.799 303 E CB -0.243 29.404 29.700 -0.089 0.000 0.752 303 E HN 0.479 nan 8.360 nan 0.000 0.449 304 L N 1.119 122.268 121.223 -0.124 0.000 2.012 304 L HA -0.180 4.093 4.340 -0.112 0.000 0.210 304 L C 2.198 178.995 176.870 -0.123 0.000 1.073 304 L CA 2.093 56.869 54.840 -0.106 0.000 0.748 304 L CB -0.719 41.285 42.059 -0.092 0.000 0.891 304 L HN 0.060 nan 8.230 nan 0.000 0.431 305 A N -0.783 121.931 122.820 -0.176 0.000 1.873 305 A HA -0.318 3.935 4.320 -0.112 0.000 0.218 305 A C 2.350 179.826 177.584 -0.180 0.000 1.193 305 A CA 2.052 53.966 52.037 -0.205 0.000 0.629 305 A CB -0.888 17.911 19.000 -0.335 0.000 0.826 305 A HN 0.635 nan 8.150 nan 0.000 0.447 306 E N -0.648 119.442 120.200 -0.183 0.000 2.077 306 E HA -0.285 3.997 4.350 -0.112 0.000 0.193 306 E C 2.258 178.793 176.600 -0.108 0.000 0.989 306 E CA 1.392 57.702 56.400 -0.149 0.000 0.800 306 E CB -0.193 29.425 29.700 -0.136 0.000 0.746 306 E HN 0.777 nan 8.360 nan 0.000 0.452 307 Q N 0.510 120.255 119.800 -0.091 0.000 2.050 307 Q HA -0.207 4.065 4.340 -0.112 0.000 0.202 307 Q C 2.120 178.097 176.000 -0.038 0.000 0.980 307 Q CA 1.402 57.168 55.803 -0.061 0.000 0.840 307 Q CB -0.038 28.665 28.738 -0.057 0.000 0.898 307 Q HN 0.214 nan 8.270 nan 0.000 0.424 308 R N -0.289 120.185 120.500 -0.043 0.000 2.189 308 R HA 0.014 4.287 4.340 -0.112 0.000 0.223 308 R C 1.796 178.138 176.300 0.071 0.000 1.092 308 R CA 0.798 56.895 56.100 -0.004 0.000 0.989 308 R CB 0.117 30.398 30.300 -0.031 0.000 0.876 308 R HN 0.326 nan 8.270 nan 0.000 0.457 309 L N -1.138 120.073 121.223 -0.021 0.000 2.766 309 L HA 0.237 4.510 4.340 -0.112 0.000 0.242 309 L C 1.953 178.694 176.870 -0.214 0.000 1.136 309 L CA -0.183 54.588 54.840 -0.116 0.000 0.933 309 L CB 0.497 42.452 42.059 -0.172 0.000 1.241 309 L HN 0.214 nan 8.230 nan 0.000 0.522 310 G N 0.745 109.485 108.800 -0.101 0.000 2.485 310 G HA2 -0.312 3.581 3.960 -0.112 0.000 0.221 310 G HA3 -0.312 3.581 3.960 -0.112 0.000 0.221 310 G C 1.414 176.251 174.900 -0.104 0.000 1.115 310 G CA 1.084 46.125 45.100 -0.098 0.000 0.751 310 G HN 0.651 nan 8.290 nan 0.000 0.567 311 H N 0.539 119.562 119.070 -0.078 0.000 2.543 311 H HA -0.050 4.438 4.556 -0.113 0.000 0.286 311 H C 1.952 177.233 175.328 -0.077 0.000 1.037 311 H CA 1.668 57.675 56.048 -0.068 0.000 1.250 311 H CB -0.624 29.102 29.762 -0.060 0.000 1.373 311 H HN 0.445 nan 8.280 nan 0.000 0.580 312 T N -4.108 110.100 114.554 -0.577 0.000 3.037 312 T HA 0.292 4.574 4.350 -0.112 0.000 0.251 312 T C 1.832 176.379 174.700 -0.254 0.000 1.079 312 T CA 0.623 62.462 62.100 -0.435 0.000 1.067 312 T CB -0.174 68.365 68.868 -0.549 0.000 0.948 312 T HN 0.538 nan 8.240 nan 0.000 0.496 313 G N 1.762 110.434 108.800 -0.214 0.000 2.189 313 G HA2 -0.278 3.615 3.960 -0.112 0.000 0.267 313 G HA3 -0.278 3.615 3.960 -0.112 0.000 0.267 313 G C 0.115 174.893 174.900 -0.203 0.000 0.975 313 G CA 0.419 45.420 45.100 -0.165 0.000 0.644 313 G HN 0.587 nan 8.290 nan 0.000 0.537 314 M N 1.977 121.436 119.600 -0.235 0.000 2.200 314 M HA 0.255 4.667 4.480 -0.112 0.000 0.355 314 M C -1.812 174.386 176.300 -0.171 0.000 1.283 314 M CA -1.300 53.864 55.300 -0.227 0.000 1.124 314 M CB 0.727 33.206 32.600 -0.202 0.000 1.625 314 M HN -0.039 nan 8.290 nan 0.000 0.463 315 P HA 0.051 nan 4.420 nan 0.000 0.252 315 P C 0.770 178.070 177.300 -0.000 0.000 1.727 315 P CA -0.122 62.941 63.100 -0.061 0.000 1.134 315 P CB -0.235 31.446 31.700 -0.032 0.000 1.876 316 V N 1.898 121.767 119.914 -0.074 0.000 2.667 316 V HA -0.103 3.950 4.120 -0.112 0.000 0.252 316 V C 2.024 178.066 176.094 -0.088 0.000 1.065 316 V CA 0.920 63.160 62.300 -0.100 0.000 1.083 316 V CB -1.069 30.642 31.823 -0.187 0.000 0.692 316 V HN 0.205 nan 8.190 nan 0.000 0.468 317 R N 0.358 120.804 120.500 -0.090 0.000 2.236 317 R HA 0.130 4.402 4.340 -0.112 0.000 0.208 317 R C 2.198 178.529 176.300 0.051 0.000 1.036 317 R CA 0.927 56.979 56.100 -0.081 0.000 1.001 317 R CB -0.127 30.117 30.300 -0.093 0.000 0.896 317 R HN 0.528 nan 8.270 nan 0.000 0.464 318 R N -0.471 120.085 120.500 0.093 0.000 2.312 318 R HA 0.215 4.488 4.340 -0.112 0.000 0.205 318 R C 0.274 176.718 176.300 0.240 0.000 0.904 318 R CA 0.033 56.231 56.100 0.164 0.000 1.052 318 R CB 0.349 30.745 30.300 0.160 0.000 1.014 318 R HN 0.024 nan 8.270 nan 0.000 0.503 319 M N 1.690 121.425 119.600 0.226 0.000 2.146 319 M HA 0.212 4.625 4.480 -0.112 0.000 0.357 319 M C -0.535 175.960 176.300 0.325 0.000 1.261 319 M CA -0.443 55.003 55.300 0.243 0.000 1.106 319 M CB 1.587 34.178 32.600 -0.014 0.000 1.612 319 M HN -0.163 nan 8.290 nan 0.000 0.470 320 V N -0.313 119.799 119.914 0.329 0.000 3.049 320 V HA 0.962 5.015 4.120 -0.112 0.000 0.309 320 V C 0.311 176.554 176.094 0.248 0.000 1.148 320 V CA -0.225 62.238 62.300 0.270 0.000 0.990 320 V CB 1.327 33.294 31.823 0.239 0.000 1.039 320 V HN 1.036 nan 8.190 nan 0.000 0.430 321 G N 0.877 109.760 108.800 0.137 0.000 2.157 321 G HA2 -0.255 3.638 3.960 -0.112 0.000 0.248 321 G HA3 -0.255 3.638 3.960 -0.112 0.000 0.248 321 G C 0.259 175.170 174.900 0.019 0.000 0.979 321 G CA 0.562 45.725 45.100 0.106 0.000 0.650 321 G HN 1.289 nan 8.290 nan 0.000 0.529 322 Q N 0.679 120.506 119.800 0.046 0.000 2.315 322 Q HA 0.355 4.628 4.340 -0.112 0.000 0.289 322 Q C 0.533 176.523 176.000 -0.017 0.000 1.044 322 Q CA 0.491 56.304 55.803 0.016 0.000 0.920 322 Q CB 0.159 28.959 28.738 0.102 0.000 1.214 322 Q HN 0.844 nan 8.270 nan 0.000 0.392 323 H N 2.328 121.385 119.070 -0.020 0.000 2.622 323 H HA 0.737 5.224 4.556 -0.116 0.000 0.363 323 H C -1.057 174.234 175.328 -0.063 0.000 1.151 323 H CA -1.112 54.892 56.048 -0.075 0.000 1.184 323 H CB 1.437 31.103 29.762 -0.160 0.000 1.643 323 H HN 0.621 nan 8.280 nan 0.000 0.531 324 M N 1.781 121.370 119.600 -0.019 0.000 2.414 324 M HA 0.473 4.885 4.480 -0.112 0.000 0.287 324 M C -1.844 174.337 176.300 -0.198 0.000 1.181 324 M CA -0.154 55.011 55.300 -0.224 0.000 0.933 324 M CB 2.529 34.761 32.600 -0.612 0.000 1.732 324 M HN 0.842 nan 8.290 nan 0.000 0.486 325 T N 4.580 119.147 114.554 0.022 0.000 2.879 325 T HA 0.556 4.839 4.350 -0.112 0.000 0.290 325 T C -0.927 173.925 174.700 0.253 0.000 0.993 325 T CA -0.492 61.712 62.100 0.173 0.000 0.975 325 T CB 1.101 70.139 68.868 0.284 0.000 0.981 325 T HN 0.437 nan 8.240 nan 0.000 0.439 326 I N 3.984 124.753 120.570 0.332 0.000 2.301 326 I HA 0.271 4.374 4.170 -0.112 0.000 0.292 326 I C 0.297 176.744 176.117 0.549 0.000 1.046 326 I CA -1.208 60.333 61.300 0.403 0.000 1.282 326 I CB -0.245 37.971 38.000 0.360 0.000 1.409 326 I HN 0.653 nan 8.210 nan 0.000 0.484 327 F N 10.271 130.545 119.950 0.540 0.000 2.607 327 F HA 0.112 4.576 4.527 -0.105 0.000 0.374 327 F C -1.162 174.885 175.800 0.413 0.000 1.104 327 F CA -0.585 57.616 58.000 0.335 0.000 1.296 327 F CB 0.745 39.777 39.000 0.053 0.000 1.085 327 F HN 0.402 nan 8.300 nan 0.000 0.584 328 P HA -0.003 nan 4.420 nan 0.000 0.220 328 P C 0.351 177.617 177.300 -0.057 0.000 1.154 328 P CA 1.221 63.801 63.100 -0.865 0.000 0.837 328 P CB 0.256 31.204 31.700 -1.253 0.000 0.815 329 T N -4.529 110.103 114.554 0.130 0.000 3.460 329 T HA 0.218 4.501 4.350 -0.112 0.000 0.304 329 T C -0.117 174.710 174.700 0.212 0.000 0.991 329 T CA -0.433 61.883 62.100 0.361 0.000 0.975 329 T CB -1.506 67.539 68.868 0.294 0.000 1.196 329 T HN 0.035 nan 8.240 nan 0.000 0.490 330 C N 2.645 122.099 119.300 0.258 0.000 2.239 330 C HA 0.798 5.190 4.460 -0.112 0.000 0.323 330 C C -0.106 175.033 174.990 0.249 0.000 1.205 330 C CA -0.082 59.068 59.018 0.220 0.000 1.584 330 C CB -1.150 26.854 27.740 0.441 0.000 2.201 330 C HN 0.614 nan 8.230 nan 0.000 0.475 331 S N 4.829 120.549 115.700 0.033 0.000 2.536 331 S HA 0.952 5.355 4.470 -0.112 0.000 0.298 331 S C -0.848 173.830 174.600 0.130 0.000 1.083 331 S CA -0.395 57.837 58.200 0.054 0.000 0.995 331 S CB 1.345 64.527 63.200 -0.030 0.000 1.058 331 S HN 0.843 nan 8.310 nan 0.000 0.488 332 F N -0.693 119.394 119.950 0.227 0.000 2.713 332 F HA 0.698 5.142 4.527 -0.139 0.000 0.311 332 F C -2.002 173.945 175.800 0.245 0.000 1.141 332 F CA -1.434 56.655 58.000 0.149 0.000 0.939 332 F CB 0.973 39.992 39.000 0.032 0.000 1.325 332 F HN 0.291 nan 8.300 nan 0.000 0.453 333 L N 1.836 123.239 121.223 0.299 0.000 2.433 333 L HA 0.402 4.674 4.340 -0.112 0.000 0.256 333 L C -2.164 174.760 176.870 0.090 0.000 1.063 333 L CA -1.614 53.290 54.840 0.106 0.000 0.922 333 L CB 1.367 43.355 42.059 -0.119 0.000 1.238 333 L HN 0.370 nan 8.230 nan 0.000 0.466 334 P HA -0.290 nan 4.420 nan 0.000 0.218 334 P C 1.418 178.564 177.300 -0.258 0.000 1.154 334 P CA 1.822 65.016 63.100 0.157 0.000 0.872 334 P CB 0.398 32.288 31.700 0.316 0.000 0.790 335 A N -0.990 121.524 122.820 -0.511 0.000 2.021 335 A HA -0.048 4.204 4.320 -0.112 0.000 0.216 335 A C 1.926 179.200 177.584 -0.516 0.000 1.163 335 A CA 1.119 52.387 52.037 -1.281 0.000 0.676 335 A CB -1.058 17.120 19.000 -1.371 0.000 0.818 335 A HN 0.146 nan 8.150 nan 0.000 0.453 336 M N -2.315 117.163 119.600 -0.205 0.000 2.447 336 M HA 0.124 4.536 4.480 -0.112 0.000 0.264 336 M C 0.037 176.445 176.300 0.180 0.000 1.095 336 M CA 0.771 56.087 55.300 0.028 0.000 1.125 336 M CB -0.891 31.743 32.600 0.056 0.000 1.389 336 M HN 0.265 nan 8.290 nan 0.000 0.459 337 N N 2.250 120.983 118.700 0.055 0.000 2.725 337 N HA -0.160 4.513 4.740 -0.112 0.000 0.249 337 N C -0.558 174.948 175.510 -0.008 0.000 1.103 337 N CA 0.560 53.620 53.050 0.017 0.000 0.707 337 N CB -1.888 36.539 38.487 -0.101 0.000 1.043 337 N HN 0.644 nan 8.380 nan 0.000 0.553 338 N N 0.638 119.323 118.700 -0.025 0.000 2.455 338 N HA 0.437 5.110 4.740 -0.112 0.000 0.280 338 N C -0.727 174.729 175.510 -0.089 0.000 1.055 338 N CA -0.037 52.968 53.050 -0.076 0.000 0.961 338 N CB 0.654 39.010 38.487 -0.219 0.000 1.121 338 N HN 0.106 nan 8.380 nan 0.000 0.476 339 I N 3.032 123.438 120.570 -0.273 0.000 2.647 339 I HA 0.479 4.581 4.170 -0.112 0.000 0.295 339 I C -0.206 175.620 176.117 -0.485 0.000 1.078 339 I CA -0.710 60.358 61.300 -0.387 0.000 1.048 339 I CB 1.926 39.466 38.000 -0.767 0.000 1.239 339 I HN 0.459 nan 8.210 nan 0.000 0.421 340 R N 5.500 125.721 120.500 -0.465 0.000 2.668 340 R HA 0.720 4.993 4.340 -0.112 0.000 0.272 340 R C -1.876 173.973 176.300 -0.751 0.000 1.019 340 R CA -0.647 55.093 56.100 -0.601 0.000 0.894 340 R CB 1.462 31.260 30.300 -0.837 0.000 1.228 340 R HN 0.578 nan 8.270 nan 0.000 0.460 341 I N 1.359 121.573 120.570 -0.594 0.000 2.359 341 I HA 0.371 4.474 4.170 -0.112 0.000 0.294 341 I C -0.571 175.080 176.117 -0.777 0.000 0.987 341 I CA -0.798 60.127 61.300 -0.626 0.000 1.225 341 I CB 1.118 38.830 38.000 -0.480 0.000 1.366 341 I HN 0.450 nan 8.210 nan 0.000 0.466 342 W N 4.910 126.042 121.300 -0.280 0.000 2.342 342 W HA 0.348 5.073 4.660 0.107 0.000 0.310 342 W C 0.028 176.367 176.519 -0.300 0.000 1.128 342 W CA -0.629 56.573 57.345 -0.239 0.000 1.322 342 W CB 0.122 29.551 29.460 -0.052 0.000 1.251 342 W HN 0.349 nan 8.180 nan 0.000 0.439 343 H N 4.502 123.515 119.070 -0.096 0.000 2.604 343 H HA 0.205 4.715 4.556 -0.076 0.000 0.306 343 H C -2.025 173.180 175.328 -0.205 0.000 1.075 343 H CA -2.586 53.294 56.048 -0.280 0.000 1.357 343 H CB 0.715 30.155 29.762 -0.537 0.000 1.426 343 H HN 0.109 nan 8.280 nan 0.000 0.470 344 P HA 0.148 nan 4.420 nan 0.000 0.276 344 P C 0.174 177.440 177.300 -0.058 0.000 1.235 344 P CA -0.524 62.508 63.100 -0.114 0.000 0.772 344 P CB 1.184 32.580 31.700 -0.508 0.000 0.871 345 R N 2.407 122.901 120.500 -0.011 0.000 2.834 345 R HA 0.481 4.754 4.340 -0.112 0.000 0.362 345 R C 0.717 176.878 176.300 -0.232 0.000 1.147 345 R CA -0.233 55.814 56.100 -0.089 0.000 1.125 345 R CB 0.175 30.431 30.300 -0.072 0.000 1.361 345 R HN 0.912 nan 8.270 nan 0.000 0.598 346 G N 1.740 110.157 108.800 -0.639 0.000 2.655 346 G HA2 -0.187 3.705 3.960 -0.112 0.000 0.680 346 G HA3 -0.187 3.705 3.960 -0.112 0.000 0.680 346 G C -2.178 172.243 174.900 -0.797 0.000 1.302 346 G CA -0.698 43.674 45.100 -1.213 0.000 0.872 346 G HN 0.034 nan 8.290 nan 0.000 0.540 347 P HA 0.060 nan 4.420 nan 0.000 0.233 347 P C 0.672 177.979 177.300 0.010 0.000 1.167 347 P CA 0.962 64.028 63.100 -0.057 0.000 0.770 347 P CB 0.142 31.853 31.700 0.020 0.000 0.837 348 N N -0.331 118.350 118.700 -0.033 0.000 2.238 348 N HA 0.131 4.803 4.740 -0.112 0.000 0.235 348 N C -0.111 175.420 175.510 0.035 0.000 1.209 348 N CA 0.128 53.194 53.050 0.026 0.000 0.879 348 N CB 1.564 40.063 38.487 0.019 0.000 1.136 348 N HN 0.307 nan 8.380 nan 0.000 0.517 349 E N 0.987 121.201 120.200 0.024 0.000 2.375 349 E HA 0.403 4.685 4.350 -0.112 0.000 0.280 349 E C -1.476 175.165 176.600 0.069 0.000 0.972 349 E CA -0.587 55.841 56.400 0.047 0.000 0.782 349 E CB 2.203 31.912 29.700 0.016 0.000 1.229 349 E HN 0.117 nan 8.360 nan 0.000 0.439 350 I N -1.036 119.592 120.570 0.097 0.000 2.934 350 I HA 0.591 4.693 4.170 -0.112 0.000 0.306 350 I C -0.713 175.458 176.117 0.090 0.000 1.110 350 I CA -0.930 60.433 61.300 0.106 0.000 1.019 350 I CB 2.229 40.325 38.000 0.160 0.000 1.227 350 I HN 0.338 nan 8.210 nan 0.000 0.434 351 E N 2.545 122.787 120.200 0.070 0.000 2.216 351 E HA 0.522 4.804 4.350 -0.112 0.000 0.279 351 E C -1.217 175.398 176.600 0.025 0.000 0.997 351 E CA -0.919 55.539 56.400 0.098 0.000 0.817 351 E CB 2.623 32.442 29.700 0.198 0.000 1.096 351 E HN 0.428 nan 8.360 nan 0.000 0.393 352 V N 3.393 123.245 119.914 -0.104 0.000 2.370 352 V HA 0.227 4.280 4.120 -0.112 0.000 0.279 352 V C -0.985 175.076 176.094 -0.054 0.000 1.029 352 V CA -0.753 61.345 62.300 -0.336 0.000 0.870 352 V CB 0.338 31.536 31.823 -1.041 0.000 0.984 352 V HN 0.604 nan 8.190 nan 0.000 0.451 353 W N 3.524 124.602 121.300 -0.370 0.000 2.362 353 W HA 0.788 5.334 4.660 -0.192 0.000 0.316 353 W C 0.064 176.535 176.519 -0.080 0.000 1.024 353 W CA -1.015 56.249 57.345 -0.134 0.000 1.270 353 W CB 1.678 31.104 29.460 -0.057 0.000 1.273 353 W HN 0.641 nan 8.180 nan 0.000 0.424 354 A N 5.141 128.117 122.820 0.260 0.000 2.355 354 A HA 0.963 5.215 4.320 -0.112 0.000 0.317 354 A C -1.278 176.533 177.584 0.379 0.000 1.094 354 A CA -0.519 51.658 52.037 0.234 0.000 0.764 354 A CB 1.023 20.215 19.000 0.320 0.000 1.230 354 A HN 0.581 nan 8.150 nan 0.000 0.448 355 F N -0.254 119.771 119.950 0.125 0.000 2.726 355 F HA 0.907 5.372 4.527 -0.102 0.000 0.324 355 F C -0.132 175.731 175.800 0.105 0.000 1.140 355 F CA -0.415 57.664 58.000 0.131 0.000 0.964 355 F CB 1.610 40.717 39.000 0.179 0.000 1.399 355 F HN 0.650 nan 8.300 nan 0.000 0.491 356 T N -0.292 114.371 114.554 0.181 0.000 2.906 356 T HA 0.759 5.041 4.350 -0.112 0.000 0.295 356 T C -1.343 173.374 174.700 0.029 0.000 1.061 356 T CA -0.782 61.341 62.100 0.039 0.000 1.000 356 T CB 1.732 70.668 68.868 0.113 0.000 1.103 356 T HN 0.831 nan 8.240 nan 0.000 0.486 357 L N 2.271 123.445 121.223 -0.081 0.000 2.342 357 L HA 0.887 5.159 4.340 -0.112 0.000 0.271 357 L C -0.303 176.413 176.870 -0.257 0.000 1.008 357 L CA -1.398 53.358 54.840 -0.140 0.000 0.818 357 L CB 2.083 44.070 42.059 -0.121 0.000 1.296 357 L HN 0.787 nan 8.230 nan 0.000 0.427 358 V N -2.652 117.112 119.914 -0.251 0.000 3.040 358 V HA 0.508 4.561 4.120 -0.112 0.000 0.312 358 V C -0.870 175.127 176.094 -0.162 0.000 1.115 358 V CA -1.085 61.025 62.300 -0.317 0.000 0.998 358 V CB 2.044 33.709 31.823 -0.264 0.000 1.042 358 V HN 0.526 nan 8.190 nan 0.000 0.433 359 D N 1.688 122.034 120.400 -0.090 0.000 2.458 359 D HA 0.350 4.923 4.640 -0.112 0.000 0.243 359 D C 1.284 177.574 176.300 -0.017 0.000 1.146 359 D CA 0.852 54.859 54.000 0.012 0.000 0.877 359 D CB 1.797 42.686 40.800 0.149 0.000 1.176 359 D HN 0.930 nan 8.370 nan 0.000 0.461 360 A N 3.448 126.260 122.820 -0.013 0.000 1.948 360 A HA -0.229 4.024 4.320 -0.112 0.000 0.220 360 A C 1.251 178.833 177.584 -0.004 0.000 1.177 360 A CA 1.847 53.873 52.037 -0.019 0.000 0.636 360 A CB -0.163 18.832 19.000 -0.010 0.000 0.815 360 A HN 0.629 nan 8.150 nan 0.000 0.449 361 D N -1.039 119.374 120.400 0.022 0.000 2.463 361 D HA 0.467 5.039 4.640 -0.112 0.000 0.224 361 D C 0.345 176.684 176.300 0.065 0.000 1.174 361 D CA 0.250 54.271 54.000 0.035 0.000 0.829 361 D CB -0.673 40.150 40.800 0.038 0.000 0.993 361 D HN 0.380 nan 8.370 nan 0.000 0.497 362 A N 1.304 124.155 122.820 0.052 0.000 2.462 362 A HA 0.428 4.681 4.320 -0.112 0.000 0.243 362 A C -2.200 175.381 177.584 -0.005 0.000 1.076 362 A CA -0.892 51.159 52.037 0.022 0.000 0.773 362 A CB -0.171 18.734 19.000 -0.159 0.000 1.010 362 A HN 0.070 nan 8.150 nan 0.000 0.493 363 P HA 0.109 nan 4.420 nan 0.000 0.266 363 P C 0.999 178.293 177.300 -0.010 0.000 1.193 363 P CA 0.751 63.860 63.100 0.015 0.000 0.770 363 P CB 0.597 32.320 31.700 0.037 0.000 0.836 364 A N 3.190 126.012 122.820 0.002 0.000 1.940 364 A HA -0.296 3.956 4.320 -0.112 0.000 0.221 364 A C 1.844 179.431 177.584 0.006 0.000 1.190 364 A CA 2.091 54.130 52.037 0.003 0.000 0.647 364 A CB -1.149 17.855 19.000 0.007 0.000 0.821 364 A HN 0.574 nan 8.150 nan 0.000 0.457 365 E N -0.255 119.949 120.200 0.007 0.000 2.110 365 E HA -0.108 4.174 4.350 -0.112 0.000 0.193 365 E C 1.811 178.414 176.600 0.005 0.000 0.988 365 E CA 0.997 57.404 56.400 0.012 0.000 0.804 365 E CB -0.215 29.495 29.700 0.017 0.000 0.745 365 E HN 0.607 nan 8.360 nan 0.000 0.458 366 I N 0.791 121.346 120.570 -0.025 0.000 2.406 366 I HA -0.141 3.961 4.170 -0.112 0.000 0.249 366 I C 1.779 177.933 176.117 0.062 0.000 1.122 366 I CA 1.121 62.386 61.300 -0.059 0.000 1.431 366 I CB -0.727 37.102 38.000 -0.285 0.000 1.087 366 I HN 0.102 nan 8.210 nan 0.000 0.424 367 K N 0.567 120.988 120.400 0.034 0.000 2.057 367 K HA -0.229 4.024 4.320 -0.112 0.000 0.207 367 K C 2.001 178.665 176.600 0.107 0.000 1.049 367 K CA 1.320 57.650 56.287 0.071 0.000 0.931 367 K CB -0.090 32.413 32.500 0.005 0.000 0.714 367 K HN 0.081 nan 8.250 nan 0.000 0.440 368 E N 1.493 121.734 120.200 0.068 0.000 2.110 368 E HA -0.188 4.095 4.350 -0.112 0.000 0.193 368 E C 1.752 178.406 176.600 0.090 0.000 0.988 368 E CA 1.437 57.876 56.400 0.065 0.000 0.804 368 E CB 0.067 29.791 29.700 0.039 0.000 0.745 368 E HN 0.176 nan 8.360 nan 0.000 0.458 369 E N -0.822 119.432 120.200 0.090 0.000 2.112 369 E HA -0.131 4.152 4.350 -0.112 0.000 0.190 369 E C 2.035 178.707 176.600 0.119 0.000 0.979 369 E CA 0.648 57.114 56.400 0.110 0.000 0.814 369 E CB -0.369 29.335 29.700 0.006 0.000 0.762 369 E HN 0.449 nan 8.360 nan 0.000 0.460 370 Y N 1.247 121.580 120.300 0.055 0.000 2.165 370 Y HA -0.225 4.253 4.550 -0.120 0.000 0.286 370 Y C 2.764 178.723 175.900 0.099 0.000 1.155 370 Y CA 1.825 59.959 58.100 0.057 0.000 1.164 370 Y CB -0.083 38.382 38.460 0.008 0.000 0.978 370 Y HN -0.026 nan 8.280 nan 0.000 0.513 371 R N 0.458 121.095 120.500 0.227 0.000 2.070 371 R HA -0.164 4.108 4.340 -0.112 0.000 0.233 371 R C 2.315 178.684 176.300 0.116 0.000 1.137 371 R CA 1.692 57.884 56.100 0.153 0.000 0.945 371 R CB -0.164 30.197 30.300 0.102 0.000 0.845 371 R HN 0.277 nan 8.270 nan 0.000 0.430 372 R N -1.061 119.488 120.500 0.082 0.000 2.081 372 R HA -0.148 4.125 4.340 -0.112 0.000 0.235 372 R C 2.236 178.497 176.300 -0.064 0.000 1.131 372 R CA 1.915 58.008 56.100 -0.012 0.000 0.960 372 R CB -0.478 29.780 30.300 -0.070 0.000 0.856 372 R HN 0.450 nan 8.270 nan 0.000 0.436 373 H N 0.098 119.165 119.070 -0.005 0.000 2.363 373 H HA 0.052 4.537 4.556 -0.117 0.000 0.301 373 H C 1.920 177.241 175.328 -0.012 0.000 1.074 373 H CA 1.109 57.136 56.048 -0.036 0.000 1.354 373 H CB -0.087 29.632 29.762 -0.071 0.000 1.397 373 H HN 0.206 nan 8.280 nan 0.000 0.516 374 N N 0.446 119.284 118.700 0.230 0.000 2.061 374 N HA -0.177 4.496 4.740 -0.112 0.000 0.193 374 N C 1.835 177.444 175.510 0.165 0.000 1.030 374 N CA 1.560 54.789 53.050 0.299 0.000 0.856 374 N CB -0.118 38.562 38.487 0.323 0.000 1.023 374 N HN 0.299 nan 8.380 nan 0.000 0.424 375 I N 1.156 121.780 120.570 0.089 0.000 2.127 375 I HA -0.277 3.825 4.170 -0.112 0.000 0.241 375 I C 2.747 178.840 176.117 -0.040 0.000 1.075 375 I CA 1.013 62.330 61.300 0.028 0.000 1.334 375 I CB -0.270 37.734 38.000 0.007 0.000 1.040 375 I HN 0.135 nan 8.210 nan 0.000 0.405 376 R N 0.851 121.301 120.500 -0.084 0.000 2.117 376 R HA -0.204 4.069 4.340 -0.112 0.000 0.243 376 R C 1.862 178.076 176.300 -0.144 0.000 1.143 376 R CA 1.960 57.987 56.100 -0.122 0.000 0.968 376 R CB -0.088 30.111 30.300 -0.168 0.000 0.863 376 R HN 0.430 nan 8.270 nan 0.000 0.444 377 N N -1.026 117.517 118.700 -0.263 0.000 2.499 377 N HA 0.009 4.681 4.740 -0.112 0.000 0.182 377 N C -0.335 174.837 175.510 -0.563 0.000 1.034 377 N CA 0.719 53.443 53.050 -0.544 0.000 0.882 377 N CB 0.494 38.200 38.487 -1.302 0.000 1.125 377 N HN 0.057 nan 8.380 nan 0.000 0.436 378 F N 1.271 121.299 119.950 0.131 0.000 2.523 378 F HA 0.416 4.869 4.527 -0.123 0.000 0.322 378 F C 0.164 176.044 175.800 0.135 0.000 1.361 378 F CA -0.913 57.197 58.000 0.184 0.000 1.151 378 F CB 0.331 39.461 39.000 0.218 0.000 1.391 378 F HN -0.193 nan 8.300 nan 0.000 0.566 379 S N -0.921 114.823 115.700 0.074 0.000 2.720 379 S HA 0.794 5.196 4.470 -0.112 0.000 0.287 379 S C 0.867 175.116 174.600 -0.584 0.000 1.168 379 S CA -0.377 57.703 58.200 -0.200 0.000 0.832 379 S CB 1.460 64.587 63.200 -0.123 0.000 1.166 379 S HN 0.204 nan 8.310 nan 0.000 0.493 380 A N 0.423 122.603 122.820 -1.068 0.000 1.978 380 A HA 0.176 4.428 4.320 -0.112 0.000 0.220 380 A C 1.832 179.137 177.584 -0.464 0.000 1.170 380 A CA 1.803 53.165 52.037 -1.126 0.000 0.636 380 A CB -1.487 16.906 19.000 -1.012 0.000 0.810 380 A HN 1.327 nan 8.150 nan 0.000 0.448 381 G N -0.746 107.870 108.800 -0.307 0.000 3.042 381 G HA2 0.395 4.287 3.960 -0.112 0.000 0.212 381 G HA3 0.395 4.287 3.960 -0.112 0.000 0.212 381 G C 0.729 175.553 174.900 -0.128 0.000 1.166 381 G CA 0.443 45.439 45.100 -0.173 0.000 0.767 381 G HN 0.736 nan 8.290 nan 0.000 0.546 382 G N 0.242 108.968 108.800 -0.124 0.000 2.432 382 G HA2 0.302 4.194 3.960 -0.112 0.000 0.239 382 G HA3 0.302 4.194 3.960 -0.112 0.000 0.239 382 G C 1.300 176.171 174.900 -0.048 0.000 1.291 382 G CA 0.274 45.328 45.100 -0.077 0.000 0.863 382 G HN 0.577 nan 8.290 nan 0.000 0.560 383 V N 0.350 120.227 119.914 -0.063 0.000 2.913 383 V HA -0.015 4.038 4.120 -0.112 0.000 0.260 383 V C 1.846 177.822 176.094 -0.197 0.000 1.098 383 V CA 1.324 63.555 62.300 -0.114 0.000 1.121 383 V CB -0.890 30.848 31.823 -0.141 0.000 0.714 383 V HN 0.533 nan 8.190 nan 0.000 0.487 384 F N 0.804 120.679 119.950 -0.125 0.000 2.315 384 F HA 0.238 4.694 4.527 -0.118 0.000 0.284 384 F C 2.443 178.355 175.800 0.187 0.000 1.049 384 F CA 1.274 59.225 58.000 -0.081 0.000 1.323 384 F CB -0.507 38.300 39.000 -0.321 0.000 1.113 384 F HN 0.158 nan 8.300 nan 0.000 0.544 385 E N 0.761 121.173 120.200 0.354 0.000 2.097 385 E HA -0.263 4.020 4.350 -0.112 0.000 0.196 385 E C 2.010 178.716 176.600 0.177 0.000 1.000 385 E CA 1.836 58.445 56.400 0.347 0.000 0.804 385 E CB -0.338 29.576 29.700 0.357 0.000 0.740 385 E HN 0.414 nan 8.360 nan 0.000 0.454 386 Q N -0.309 119.537 119.800 0.078 0.000 2.133 386 Q HA -0.208 4.065 4.340 -0.112 0.000 0.208 386 Q C 1.646 177.633 176.000 -0.021 0.000 0.991 386 Q CA 1.741 57.550 55.803 0.010 0.000 0.867 386 Q CB -0.131 28.589 28.738 -0.031 0.000 0.911 386 Q HN 0.404 nan 8.270 nan 0.000 0.417 387 D N 0.041 120.440 120.400 -0.002 0.000 2.162 387 D HA -0.091 4.481 4.640 -0.112 0.000 0.203 387 D C 1.387 177.562 176.300 -0.207 0.000 0.967 387 D CA 0.644 54.591 54.000 -0.088 0.000 0.840 387 D CB -0.209 40.542 40.800 -0.082 0.000 0.972 387 D HN 0.172 nan 8.370 nan 0.000 0.482 388 D N 0.650 120.968 120.400 -0.136 0.000 2.106 388 D HA -0.139 4.434 4.640 -0.112 0.000 0.191 388 D C 2.125 177.776 176.300 -1.081 0.000 0.997 388 D CA 1.555 55.253 54.000 -0.505 0.000 0.834 388 D CB -0.458 40.208 40.800 -0.224 0.000 0.956 388 D HN 0.276 nan 8.370 nan 0.000 0.448 389 G N 0.474 108.894 108.800 -0.632 0.000 2.422 389 G HA2 -0.258 3.634 3.960 -0.112 0.000 0.218 389 G HA3 -0.258 3.634 3.960 -0.112 0.000 0.218 389 G C 1.610 176.358 174.900 -0.254 0.000 1.140 389 G CA 0.678 45.518 45.100 -0.434 0.000 0.775 389 G HN 0.187 nan 8.290 nan 0.000 0.545 390 E N 1.336 121.404 120.200 -0.219 0.000 2.077 390 E HA -0.100 4.182 4.350 -0.112 0.000 0.193 390 E C 2.225 178.724 176.600 -0.168 0.000 0.989 390 E CA 1.493 57.809 56.400 -0.139 0.000 0.800 390 E CB -0.537 29.093 29.700 -0.116 0.000 0.746 390 E HN 0.604 nan 8.360 nan 0.000 0.452 391 N N -0.733 117.801 118.700 -0.276 0.000 2.069 391 N HA -0.170 4.503 4.740 -0.112 0.000 0.191 391 N C 1.393 176.814 175.510 -0.148 0.000 1.031 391 N CA 1.378 54.286 53.050 -0.236 0.000 0.852 391 N CB -0.263 38.053 38.487 -0.284 0.000 1.018 391 N HN 0.263 nan 8.380 nan 0.000 0.423 392 W N 1.042 122.197 121.300 -0.242 0.000 2.358 392 W HA -0.009 4.553 4.660 -0.164 0.000 0.303 392 W C 2.150 178.521 176.519 -0.247 0.000 1.208 392 W CA 0.128 57.271 57.345 -0.336 0.000 1.274 392 W CB -1.319 28.029 29.460 -0.187 0.000 1.138 392 W HN -0.100 nan 8.180 nan 0.000 0.515 393 V N 0.883 120.854 119.914 0.095 0.000 2.282 393 V HA -0.288 3.765 4.120 -0.112 0.000 0.249 393 V C 2.413 178.500 176.094 -0.011 0.000 1.057 393 V CA 2.219 64.550 62.300 0.052 0.000 1.032 393 V CB -0.708 31.145 31.823 0.050 0.000 0.645 393 V HN 0.042 nan 8.190 nan 0.000 0.447 394 E N -0.408 119.759 120.200 -0.055 0.000 2.158 394 E HA -0.035 4.247 4.350 -0.112 0.000 0.191 394 E C 2.149 178.690 176.600 -0.099 0.000 0.982 394 E CA 0.857 57.217 56.400 -0.068 0.000 0.823 394 E CB -0.194 29.461 29.700 -0.075 0.000 0.766 394 E HN 0.590 nan 8.360 nan 0.000 0.468 395 I N 0.901 121.362 120.570 -0.181 0.000 2.127 395 I HA -0.333 3.770 4.170 -0.112 0.000 0.241 395 I C 2.650 178.674 176.117 -0.156 0.000 1.075 395 I CA 1.283 62.422 61.300 -0.269 0.000 1.334 395 I CB -0.309 37.305 38.000 -0.644 0.000 1.040 395 I HN 0.089 nan 8.210 nan 0.000 0.405 396 Q N 1.476 121.208 119.800 -0.113 0.000 2.077 396 Q HA -0.279 3.994 4.340 -0.112 0.000 0.206 396 Q C 2.042 178.061 176.000 0.031 0.000 0.989 396 Q CA 2.089 57.911 55.803 0.031 0.000 0.853 396 Q CB -0.233 28.549 28.738 0.074 0.000 0.907 396 Q HN 0.262 nan 8.270 nan 0.000 0.418 397 K N -0.751 119.653 120.400 0.008 0.000 2.103 397 K HA -0.085 4.168 4.320 -0.112 0.000 0.207 397 K C 1.822 178.428 176.600 0.011 0.000 1.048 397 K CA 1.847 58.142 56.287 0.013 0.000 0.930 397 K CB -0.951 31.551 32.500 0.004 0.000 0.716 397 K HN 0.297 nan 8.250 nan 0.000 0.444 398 G N 0.458 109.255 108.800 -0.005 0.000 2.422 398 G HA2 -0.139 3.753 3.960 -0.112 0.000 0.218 398 G HA3 -0.139 3.753 3.960 -0.112 0.000 0.218 398 G C 1.247 176.160 174.900 0.022 0.000 1.140 398 G CA 0.743 45.842 45.100 -0.002 0.000 0.775 398 G HN 0.318 nan 8.290 nan 0.000 0.545 399 L N 0.005 121.252 121.223 0.040 0.000 2.610 399 L HA 0.169 4.441 4.340 -0.112 0.000 0.232 399 L C 2.700 179.615 176.870 0.075 0.000 1.149 399 L CA -0.085 54.797 54.840 0.070 0.000 0.872 399 L CB -0.095 42.034 42.059 0.116 0.000 0.992 399 L HN 0.166 nan 8.230 nan 0.000 0.447 400 R N 0.397 120.935 120.500 0.063 0.000 2.148 400 R HA 0.026 4.299 4.340 -0.112 0.000 0.223 400 R C 1.270 177.617 176.300 0.078 0.000 1.088 400 R CA 0.565 56.705 56.100 0.066 0.000 0.985 400 R CB -0.215 30.116 30.300 0.052 0.000 0.880 400 R HN 0.312 nan 8.270 nan 0.000 0.451 401 G N -0.557 108.285 108.800 0.071 0.000 2.483 401 G HA2 -0.063 3.829 3.960 -0.112 0.000 0.248 401 G HA3 -0.063 3.829 3.960 -0.112 0.000 0.248 401 G C -0.047 174.925 174.900 0.121 0.000 1.248 401 G CA -0.423 44.731 45.100 0.091 0.000 0.838 401 G HN 0.181 nan 8.290 nan 0.000 0.566 402 Y N 1.335 121.650 120.300 0.025 0.000 2.163 402 Y HA -0.053 4.429 4.550 -0.113 0.000 0.288 402 Y C 2.482 178.398 175.900 0.026 0.000 1.136 402 Y CA 1.815 59.931 58.100 0.027 0.000 1.147 402 Y CB 0.198 38.670 38.460 0.021 0.000 0.987 402 Y HN 0.368 nan 8.280 nan 0.000 0.509 403 K N 0.561 120.913 120.400 -0.080 0.000 2.148 403 K HA -0.037 4.215 4.320 -0.112 0.000 0.204 403 K C 2.281 178.805 176.600 -0.127 0.000 1.050 403 K CA 1.043 57.227 56.287 -0.171 0.000 0.942 403 K CB -0.873 31.609 32.500 -0.030 0.000 0.724 403 K HN 0.442 nan 8.250 nan 0.000 0.446 404 A N 1.559 124.346 122.820 -0.054 0.000 2.076 404 A HA -0.149 4.104 4.320 -0.112 0.000 0.220 404 A C 1.681 179.246 177.584 -0.032 0.000 1.160 404 A CA 1.404 53.424 52.037 -0.028 0.000 0.653 404 A CB -0.164 18.838 19.000 0.004 0.000 0.801 404 A HN 0.242 nan 8.150 nan 0.000 0.455 405 K N -0.225 120.135 120.400 -0.068 0.000 2.358 405 K HA 0.065 4.317 4.320 -0.112 0.000 0.200 405 K C 1.441 177.973 176.600 -0.113 0.000 1.030 405 K CA 0.688 56.943 56.287 -0.053 0.000 1.097 405 K CB 0.347 32.844 32.500 -0.004 0.000 0.862 405 K HN 0.583 nan 8.250 nan 0.000 0.534 406 S N -0.169 115.419 115.700 -0.188 0.000 2.503 406 S HA 0.071 4.474 4.470 -0.112 0.000 0.217 406 S C 0.654 175.186 174.600 -0.114 0.000 0.999 406 S CA -0.173 57.897 58.200 -0.218 0.000 0.914 406 S CB 0.188 63.178 63.200 -0.351 0.000 0.782 406 S HN 0.136 nan 8.310 nan 0.000 0.520 407 Q N 1.674 121.426 119.800 -0.080 0.000 2.394 407 Q HA 0.504 4.776 4.340 -0.112 0.000 0.273 407 Q C -2.914 173.064 176.000 -0.036 0.000 1.089 407 Q CA -2.737 53.035 55.803 -0.050 0.000 0.812 407 Q CB 1.952 30.664 28.738 -0.043 0.000 1.353 407 Q HN 0.177 nan 8.270 nan 0.000 0.438 408 P HA 0.001 nan 4.420 nan 0.000 0.267 408 P C -0.783 176.501 177.300 -0.026 0.000 1.200 408 P CA 0.304 63.383 63.100 -0.035 0.000 0.772 408 P CB 0.677 32.358 31.700 -0.033 0.000 0.855 409 L N 2.139 123.346 121.223 -0.028 0.000 2.379 409 L HA 0.304 4.576 4.340 -0.112 0.000 0.269 409 L C 1.077 177.934 176.870 -0.021 0.000 1.084 409 L CA -0.683 54.150 54.840 -0.012 0.000 0.802 409 L CB 0.465 42.534 42.059 0.017 0.000 1.175 409 L HN 0.381 nan 8.230 nan 0.000 0.448 410 N N 1.159 119.856 118.700 -0.004 0.000 2.411 410 N HA 0.387 5.059 4.740 -0.112 0.000 0.259 410 N C -0.361 175.153 175.510 0.006 0.000 1.103 410 N CA -0.041 53.009 53.050 0.000 0.000 0.954 410 N CB 0.905 39.399 38.487 0.012 0.000 1.085 410 N HN 0.695 nan 8.380 nan 0.000 0.485 411 A N 3.561 126.378 122.820 -0.005 0.000 2.959 411 A HA 0.187 4.440 4.320 -0.112 0.000 0.280 411 A C 0.323 177.907 177.584 0.000 0.000 0.953 411 A CA -0.423 51.617 52.037 0.005 0.000 1.047 411 A CB 0.191 19.189 19.000 -0.005 0.000 1.147 411 A HN 0.813 nan 8.150 nan 0.000 0.489 412 Q N -0.454 119.343 119.800 -0.005 0.000 2.282 412 Q HA 0.255 4.527 4.340 -0.112 0.000 0.206 412 Q C 0.564 176.554 176.000 -0.018 0.000 0.878 412 Q CA -0.100 55.697 55.803 -0.010 0.000 0.944 412 Q CB 0.366 29.099 28.738 -0.007 0.000 1.100 412 Q HN 0.775 nan 8.270 nan 0.000 0.509 413 M N 0.681 120.262 119.600 -0.031 0.000 2.356 413 M HA 0.088 4.500 4.480 -0.112 0.000 0.348 413 M C 0.489 176.768 176.300 -0.035 0.000 1.595 413 M CA 1.231 56.496 55.300 -0.057 0.000 1.095 413 M CB 0.115 32.639 32.600 -0.126 0.000 1.963 413 M HN 0.427 nan 8.290 nan 0.000 0.459 414 G N 4.143 112.933 108.800 -0.017 0.000 2.137 414 G HA2 -0.247 3.646 3.960 -0.112 0.000 0.237 414 G HA3 -0.247 3.646 3.960 -0.112 0.000 0.237 414 G C -0.409 174.488 174.900 -0.005 0.000 1.002 414 G CA -0.092 45.008 45.100 0.001 0.000 0.702 414 G HN 0.683 nan 8.290 nan 0.000 0.515 415 L N 0.834 122.052 121.223 -0.009 0.000 2.534 415 L HA 0.512 4.784 4.340 -0.112 0.000 0.271 415 L C 1.652 178.518 176.870 -0.007 0.000 1.178 415 L CA 1.813 56.647 54.840 -0.011 0.000 0.907 415 L CB 0.395 42.448 42.059 -0.010 0.000 1.164 415 L HN 1.515 nan 8.230 nan 0.000 0.482 416 G N 4.010 112.805 108.800 -0.009 0.000 2.168 416 G HA2 -0.356 3.537 3.960 -0.112 0.000 0.263 416 G HA3 -0.356 3.537 3.960 -0.112 0.000 0.263 416 G C 1.250 176.153 174.900 0.004 0.000 0.977 416 G CA 0.774 45.871 45.100 -0.004 0.000 0.659 416 G HN 0.664 nan 8.290 nan 0.000 0.533 417 R N 0.032 120.537 120.500 0.007 0.000 2.280 417 R HA 0.271 4.543 4.340 -0.112 0.000 0.195 417 R C 1.001 177.321 176.300 0.033 0.000 0.935 417 R CA 0.539 56.650 56.100 0.019 0.000 1.033 417 R CB 0.275 30.588 30.300 0.021 0.000 0.964 417 R HN 0.323 nan 8.270 nan 0.000 0.489 418 S N 1.444 117.159 115.700 0.025 0.000 2.584 418 S HA 0.148 4.551 4.470 -0.112 0.000 0.273 418 S C -0.254 174.379 174.600 0.054 0.000 1.311 418 S CA -0.499 57.723 58.200 0.037 0.000 1.034 418 S CB 1.150 64.354 63.200 0.006 0.000 0.939 418 S HN 0.204 nan 8.310 nan 0.000 0.513 419 Q N -0.152 119.703 119.800 0.093 0.000 2.416 419 Q HA 0.493 4.765 4.340 -0.112 0.000 0.281 419 Q C 0.056 176.142 176.000 0.144 0.000 1.067 419 Q CA -0.930 54.935 55.803 0.103 0.000 0.809 419 Q CB 0.901 29.698 28.738 0.098 0.000 1.418 419 Q HN 0.542 nan 8.270 nan 0.000 0.411 420 T N -2.627 112.003 114.554 0.127 0.000 3.113 420 T HA 0.154 4.437 4.350 -0.112 0.000 0.256 420 T C 1.093 175.890 174.700 0.162 0.000 1.131 420 T CA 0.537 62.729 62.100 0.153 0.000 1.074 420 T CB -0.120 68.821 68.868 0.122 0.000 0.944 420 T HN 0.728 nan 8.240 nan 0.000 0.516 421 G N 0.617 109.502 108.800 0.143 0.000 3.639 421 G HA2 0.231 4.123 3.960 -0.112 0.000 0.279 421 G HA3 0.231 4.123 3.960 -0.112 0.000 0.279 421 G C -0.311 174.666 174.900 0.129 0.000 1.312 421 G CA -0.585 44.584 45.100 0.114 0.000 1.355 421 G HN 0.638 nan 8.290 nan 0.000 0.595 422 H N 1.149 120.289 119.070 0.116 0.000 2.610 422 H HA 0.296 4.785 4.556 -0.111 0.000 0.336 422 H C -0.590 174.779 175.328 0.069 0.000 1.087 422 H CA -1.206 54.917 56.048 0.126 0.000 1.405 422 H CB 2.038 31.935 29.762 0.225 0.000 1.460 422 H HN 0.036 nan 8.280 nan 0.000 0.538 423 P HA -0.112 nan 4.420 nan 0.000 0.217 423 P C 0.229 177.513 177.300 -0.027 0.000 1.151 423 P CA 1.123 64.171 63.100 -0.087 0.000 0.828 423 P CB 0.644 32.239 31.700 -0.175 0.000 0.788 424 D N -1.311 119.132 120.400 0.071 0.000 2.324 424 D HA 0.111 4.683 4.640 -0.112 0.000 0.212 424 D C 0.293 176.251 176.300 -0.570 0.000 0.984 424 D CA 0.628 54.393 54.000 -0.391 0.000 0.885 424 D CB 0.109 40.413 40.800 -0.828 0.000 0.996 424 D HN 0.237 nan 8.370 nan 0.000 0.505 425 F N 1.463 121.580 119.950 0.279 0.000 2.518 425 F HA 0.368 4.829 4.527 -0.110 0.000 0.323 425 F C -2.215 173.697 175.800 0.186 0.000 1.129 425 F CA -2.326 55.763 58.000 0.148 0.000 0.920 425 F CB 2.377 41.540 39.000 0.272 0.000 1.160 425 F HN -0.301 nan 8.300 nan 0.000 0.440 426 P HA 0.517 nan 4.420 nan 0.000 0.282 426 P C 0.218 177.729 177.300 0.352 0.000 1.249 426 P CA 0.111 63.334 63.100 0.205 0.000 0.806 426 P CB 1.723 33.442 31.700 0.032 0.000 0.984 427 G N 1.914 110.916 108.800 0.336 0.000 2.548 427 G HA2 -0.203 3.689 3.960 -0.112 0.000 0.208 427 G HA3 -0.203 3.689 3.960 -0.112 0.000 0.208 427 G C -0.653 174.470 174.900 0.373 0.000 1.308 427 G CA -0.603 44.754 45.100 0.427 0.000 0.924 427 G HN 0.745 nan 8.290 nan 0.000 0.540 428 N N 0.118 119.013 118.700 0.324 0.000 2.402 428 N HA 0.487 5.159 4.740 -0.112 0.000 0.252 428 N C -0.461 175.150 175.510 0.167 0.000 1.118 428 N CA 0.137 53.285 53.050 0.163 0.000 0.945 428 N CB 0.806 39.308 38.487 0.024 0.000 1.147 428 N HN 0.797 nan 8.380 nan 0.000 0.495 429 V N 2.202 122.221 119.914 0.174 0.000 2.577 429 V HA 0.796 4.848 4.120 -0.112 0.000 0.303 429 V C 0.731 176.872 176.094 0.079 0.000 1.042 429 V CA -0.610 61.777 62.300 0.145 0.000 0.872 429 V CB 1.376 33.335 31.823 0.227 0.000 0.998 429 V HN 0.719 nan 8.190 nan 0.000 0.423 430 G N 2.292 111.084 108.800 -0.014 0.000 3.247 430 G HA2 0.505 4.398 3.960 -0.112 0.000 0.226 430 G HA3 0.505 4.398 3.960 -0.112 0.000 0.226 430 G C -1.680 173.201 174.900 -0.032 0.000 1.220 430 G CA -0.581 44.526 45.100 0.013 0.000 0.875 430 G HN 0.438 nan 8.290 nan 0.000 0.606 431 Y N -0.253 119.965 120.300 -0.136 0.000 2.307 431 Y HA 0.402 4.886 4.550 -0.109 0.000 0.324 431 Y C 1.537 177.265 175.900 -0.287 0.000 1.238 431 Y CA -0.153 57.840 58.100 -0.179 0.000 1.280 431 Y CB 1.781 40.191 38.460 -0.083 0.000 1.248 431 Y HN 0.259 nan 8.280 nan 0.000 0.508 432 V N 5.314 124.591 119.914 -1.063 0.000 2.392 432 V HA -0.261 3.792 4.120 -0.112 0.000 0.249 432 V C -0.175 175.437 176.094 -0.804 0.000 1.059 432 V CA 1.711 63.372 62.300 -1.064 0.000 1.051 432 V CB -0.686 30.399 31.823 -1.230 0.000 0.658 432 V HN 0.655 nan 8.190 nan 0.000 0.455 433 Y N 0.845 120.734 120.300 -0.685 0.000 2.676 433 Y HA 0.721 5.202 4.550 -0.115 0.000 0.338 433 Y C 0.269 176.040 175.900 -0.215 0.000 1.057 433 Y CA -0.442 57.465 58.100 -0.321 0.000 1.314 433 Y CB 0.102 38.460 38.460 -0.170 0.000 1.164 433 Y HN 0.277 nan 8.280 nan 0.000 0.509 434 A N 1.701 124.478 122.820 -0.071 0.000 2.586 434 A HA 0.732 4.984 4.320 -0.112 0.000 0.290 434 A C -0.362 177.188 177.584 -0.056 0.000 1.086 434 A CA -0.903 51.095 52.037 -0.064 0.000 0.665 434 A CB 1.193 20.163 19.000 -0.049 0.000 1.279 434 A HN 0.540 nan 8.150 nan 0.000 0.423 435 E N -0.425 119.751 120.200 -0.040 0.000 2.887 435 E HA 0.109 4.392 4.350 -0.112 0.000 0.206 435 E C 0.483 177.074 176.600 -0.015 0.000 0.983 435 E CA -0.064 56.331 56.400 -0.009 0.000 1.141 435 E CB 0.942 30.651 29.700 0.016 0.000 1.061 435 E HN 0.656 nan 8.360 nan 0.000 0.468 436 E N 1.283 121.455 120.200 -0.046 0.000 2.047 436 E HA -0.112 4.170 4.350 -0.112 0.000 0.191 436 E C 1.900 178.442 176.600 -0.097 0.000 0.987 436 E CA 1.611 57.971 56.400 -0.066 0.000 0.799 436 E CB -0.023 29.630 29.700 -0.077 0.000 0.752 436 E HN 0.271 nan 8.360 nan 0.000 0.449 437 A N 0.785 123.536 122.820 -0.115 0.000 1.933 437 A HA -0.073 4.179 4.320 -0.112 0.000 0.218 437 A C 2.415 179.939 177.584 -0.100 0.000 1.175 437 A CA 2.093 54.042 52.037 -0.146 0.000 0.628 437 A CB -0.983 17.941 19.000 -0.127 0.000 0.814 437 A HN 0.390 nan 8.150 nan 0.000 0.444 438 A N -0.218 122.580 122.820 -0.037 0.000 1.873 438 A HA -0.139 4.113 4.320 -0.112 0.000 0.215 438 A C 2.226 179.861 177.584 0.085 0.000 1.186 438 A CA 1.416 53.458 52.037 0.008 0.000 0.616 438 A CB -0.487 18.579 19.000 0.111 0.000 0.823 438 A HN 0.535 nan 8.150 nan 0.000 0.442 439 R N -0.904 119.645 120.500 0.082 0.000 2.103 439 R HA -0.155 4.117 4.340 -0.112 0.000 0.242 439 R C 2.318 178.651 176.300 0.055 0.000 1.142 439 R CA 1.346 57.503 56.100 0.096 0.000 0.960 439 R CB -0.685 29.629 30.300 0.023 0.000 0.858 439 R HN 0.545 nan 8.270 nan 0.000 0.439 440 G N 0.471 109.237 108.800 -0.057 0.000 2.422 440 G HA2 -0.249 3.644 3.960 -0.112 0.000 0.218 440 G HA3 -0.249 3.644 3.960 -0.112 0.000 0.218 440 G C 1.367 176.171 174.900 -0.160 0.000 1.140 440 G CA 0.286 45.311 45.100 -0.126 0.000 0.775 440 G HN 0.181 nan 8.290 nan 0.000 0.545 441 M N -0.788 118.703 119.600 -0.181 0.000 2.077 441 M HA 0.014 4.427 4.480 -0.112 0.000 0.261 441 M C 2.386 178.573 176.300 -0.188 0.000 1.070 441 M CA 1.321 56.478 55.300 -0.238 0.000 1.125 441 M CB -0.122 32.314 32.600 -0.275 0.000 1.339 441 M HN 0.365 nan 8.290 nan 0.000 0.409 442 Y N -1.263 119.035 120.300 -0.003 0.000 2.181 442 Y HA -0.306 4.178 4.550 -0.111 0.000 0.288 442 Y C 2.472 178.419 175.900 0.077 0.000 1.146 442 Y CA 1.899 60.005 58.100 0.009 0.000 1.164 442 Y CB -0.758 37.643 38.460 -0.097 0.000 0.982 442 Y HN 0.460 nan 8.280 nan 0.000 0.515 443 H N -1.128 117.989 119.070 0.079 0.000 2.352 443 H HA -0.238 4.250 4.556 -0.113 0.000 0.299 443 H C 2.175 177.434 175.328 -0.115 0.000 1.097 443 H CA 2.323 58.364 56.048 -0.012 0.000 1.311 443 H CB -0.218 29.512 29.762 -0.053 0.000 1.377 443 H HN 0.358 nan 8.280 nan 0.000 0.504 444 H N -1.231 117.689 119.070 -0.250 0.000 2.357 444 H HA -0.124 4.364 4.556 -0.113 0.000 0.301 444 H C 2.020 177.036 175.328 -0.520 0.000 1.082 444 H CA 1.768 57.477 56.048 -0.565 0.000 1.342 444 H CB -0.564 28.609 29.762 -0.982 0.000 1.389 444 H HN 0.577 nan 8.280 nan 0.000 0.511 445 W N 0.677 121.683 121.300 -0.490 0.000 2.318 445 W HA -0.317 4.276 4.660 -0.113 0.000 0.313 445 W C 2.418 178.791 176.519 -0.243 0.000 1.221 445 W CA 2.307 59.564 57.345 -0.147 0.000 1.266 445 W CB -0.412 29.113 29.460 0.109 0.000 1.150 445 W HN 0.246 nan 8.180 nan 0.000 0.496 446 M N 1.153 120.679 119.600 -0.123 0.000 2.080 446 M HA -0.233 4.180 4.480 -0.112 0.000 0.260 446 M C 1.958 177.948 176.300 -0.517 0.000 1.068 446 M CA 2.085 57.172 55.300 -0.355 0.000 1.109 446 M CB -0.938 31.572 32.600 -0.150 0.000 1.342 446 M HN 0.148 nan 8.290 nan 0.000 0.405 447 R N -0.395 119.771 120.500 -0.557 0.000 2.073 447 R HA -0.105 4.168 4.340 -0.112 0.000 0.234 447 R C 2.341 178.321 176.300 -0.534 0.000 1.134 447 R CA 1.836 57.624 56.100 -0.519 0.000 0.952 447 R CB -0.427 29.564 30.300 -0.516 0.000 0.850 447 R HN 0.475 nan 8.270 nan 0.000 0.433 448 M N -0.132 119.065 119.600 -0.671 0.000 2.149 448 M HA -0.172 4.241 4.480 -0.112 0.000 0.261 448 M C 2.101 178.095 176.300 -0.509 0.000 1.064 448 M CA 1.459 56.417 55.300 -0.571 0.000 1.102 448 M CB -0.153 32.164 32.600 -0.472 0.000 1.369 448 M HN 0.172 nan 8.290 nan 0.000 0.408 449 M N -0.878 118.349 119.600 -0.622 0.000 2.447 449 M HA -0.023 4.389 4.480 -0.112 0.000 0.264 449 M C 2.012 178.052 176.300 -0.433 0.000 1.095 449 M CA 1.209 56.141 55.300 -0.613 0.000 1.125 449 M CB -0.551 31.454 32.600 -0.992 0.000 1.389 449 M HN 0.305 nan 8.290 nan 0.000 0.459 450 S N -1.366 114.100 115.700 -0.389 0.000 2.540 450 S HA 0.190 4.592 4.470 -0.112 0.000 0.222 450 S C 0.309 174.778 174.600 -0.219 0.000 1.008 450 S CA -0.440 57.599 58.200 -0.267 0.000 0.939 450 S CB 0.265 63.321 63.200 -0.240 0.000 0.865 450 S HN 0.397 nan 8.310 nan 0.000 0.499 451 E N 2.753 122.797 120.200 -0.261 0.000 2.149 451 E HA 0.284 4.567 4.350 -0.112 0.000 0.255 451 E C -2.187 174.255 176.600 -0.264 0.000 0.888 451 E CA -2.216 54.050 56.400 -0.224 0.000 0.742 451 E CB 1.720 31.292 29.700 -0.213 0.000 1.164 451 E HN 0.192 nan 8.360 nan 0.000 0.422 452 P HA -0.038 nan 4.420 nan 0.000 0.233 452 P C 0.014 177.190 177.300 -0.205 0.000 1.167 452 P CA 0.426 63.410 63.100 -0.193 0.000 0.770 452 P CB 0.547 32.175 31.700 -0.119 0.000 0.837 453 S N -1.072 114.518 115.700 -0.184 0.000 2.503 453 S HA 0.253 4.656 4.470 -0.112 0.000 0.301 453 S C 0.047 174.568 174.600 -0.131 0.000 1.087 453 S CA -0.610 57.522 58.200 -0.115 0.000 1.042 453 S CB 0.900 64.087 63.200 -0.022 0.000 1.043 453 S HN 0.066 nan 8.310 nan 0.000 0.489 454 W N 1.632 122.956 121.300 0.039 0.000 2.595 454 W HA 0.046 4.637 4.660 -0.116 0.000 0.257 454 W C 2.248 178.791 176.519 0.039 0.000 1.267 454 W CA 0.522 57.902 57.345 0.058 0.000 1.300 454 W CB -0.114 29.382 29.460 0.060 0.000 1.120 454 W HN 0.886 nan 8.180 nan 0.000 0.618 455 A N 0.386 123.335 122.820 0.216 0.000 1.908 455 A HA -0.278 3.975 4.320 -0.112 0.000 0.218 455 A C 2.003 179.651 177.584 0.107 0.000 1.181 455 A CA 2.762 54.878 52.037 0.132 0.000 0.627 455 A CB -1.307 17.743 19.000 0.084 0.000 0.818 455 A HN 0.324 nan 8.150 nan 0.000 0.445 456 T N -2.822 111.781 114.554 0.083 0.000 2.976 456 T HA 0.139 4.421 4.350 -0.112 0.000 0.257 456 T C 1.898 176.671 174.700 0.122 0.000 1.051 456 T CA 0.934 63.076 62.100 0.069 0.000 1.141 456 T CB -0.323 68.555 68.868 0.016 0.000 0.881 456 T HN 0.224 nan 8.240 nan 0.000 0.461 457 L N 1.267 122.574 121.223 0.139 0.000 2.072 457 L HA 0.110 4.383 4.340 -0.112 0.000 0.205 457 L C 1.471 178.680 176.870 0.564 0.000 1.079 457 L CA 0.759 55.743 54.840 0.239 0.000 0.752 457 L CB -0.345 41.641 42.059 -0.120 0.000 0.906 457 L HN 0.453 nan 8.230 nan 0.000 0.436 458 K N 1.031 121.734 120.400 0.506 0.000 2.455 458 K HA 0.059 4.312 4.320 -0.112 0.000 0.269 458 K C -2.270 174.148 176.600 -0.304 0.000 0.972 458 K CA -1.191 55.180 56.287 0.140 0.000 0.938 458 K CB -0.681 31.867 32.500 0.080 0.000 0.931 458 K HN -0.062 nan 8.250 nan 0.000 0.507 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.577 63.100 -0.872 0.000 0.800 459 P CB 0.000 31.237 31.700 -0.772 0.000 0.726