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 1tv5_1_A DATA FIRST_RESID 158 DATA SEQUENCE FESYNPEFFL YDIFLKFCLK YIDGEICHDL FLLLGKYNIL PYDTSNDSIY DATA SEQUENCE ACTNIKHLDF INPFGVAAGF DKNGVCIDSI LKLGFSFIEI GTITPRGQTG DATA SEQUENCE NAKPRIFRDV ESRSIINSCG FNNMGCDKVT ENLILFRKRQ EEDKLLSKHI DATA SEQUENCE VGVSIGKNKD TVNIVDDLKY CINKIGRYAD YIAINVSSPN TPGLRDNQEA DATA SEQUENCE GKLKNIILSV KEEIDNLEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXFLWF NTTKKKPLVF VKLAPDLNQE QKKEIADVLL ETNIDGMIIS DATA SEQUENCE NTTTQINDIK SFENKKGGVS GAKLKDISTK FICEMYNYTN KQIPIIASGG DATA SEQUENCE IFSGLDALEK IEAGASVCQL YSCLVFNGMK SAVQIKRELN HLLYQRGYYN DATA SEQUENCE LKEAIGRKH 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 158 F HA 0.000 nan 4.527 nan 0.000 0.279 158 F C 0.000 175.826 175.800 0.043 0.000 0.967 158 F CA 0.000 58.151 58.000 0.251 0.000 1.383 158 F CB 0.000 39.371 39.000 0.619 0.000 1.145 159 E N 0.803 120.976 120.200 -0.044 0.000 2.081 159 E HA 0.339 4.690 4.350 0.001 0.000 0.281 159 E C 0.475 176.548 176.600 -0.878 0.000 0.986 159 E CA -0.147 55.946 56.400 -0.512 0.000 0.796 159 E CB 1.205 30.420 29.700 -0.808 0.000 1.085 159 E HN 0.620 nan 8.360 nan 0.000 0.398 160 S N 2.572 117.584 115.700 -1.147 0.000 2.465 160 S HA -0.273 4.198 4.470 0.001 0.000 0.241 160 S C 1.676 175.903 174.600 -0.621 0.000 1.000 160 S CA 1.087 58.333 58.200 -1.589 0.000 0.964 160 S CB -0.587 61.911 63.200 -1.169 0.000 0.763 160 S HN 0.721 nan 8.310 nan 0.000 0.512 161 Y N 0.820 120.923 120.300 -0.329 0.000 2.500 161 Y HA 0.433 4.984 4.550 0.001 0.000 0.270 161 Y C 0.544 176.206 175.900 -0.397 0.000 1.134 161 Y CA -1.049 56.840 58.100 -0.352 0.000 1.293 161 Y CB -0.666 37.510 38.460 -0.475 0.000 1.063 161 Y HN 0.155 nan 8.280 nan 0.000 0.534 162 N N 2.680 121.020 118.700 -0.600 0.000 2.488 162 N HA 0.091 4.832 4.740 0.001 0.000 0.274 162 N C -2.041 173.504 175.510 0.059 0.000 1.111 162 N CA -1.813 51.075 53.050 -0.270 0.000 0.974 162 N CB 1.601 39.884 38.487 -0.340 0.000 1.089 162 N HN -0.035 nan 8.380 nan 0.000 0.465 163 P HA -0.080 nan 4.420 nan 0.000 0.221 163 P C 0.183 177.608 177.300 0.209 0.000 1.145 163 P CA 1.286 64.396 63.100 0.017 0.000 0.795 163 P CB 0.301 31.985 31.700 -0.025 0.000 0.775 164 E N -2.212 118.112 120.200 0.207 0.000 2.478 164 E HA -0.009 4.342 4.350 0.001 0.000 0.194 164 E C 0.288 177.141 176.600 0.422 0.000 1.045 164 E CA -0.431 56.120 56.400 0.251 0.000 0.868 164 E CB -0.254 29.530 29.700 0.139 0.000 0.885 164 E HN 0.173 nan 8.360 nan 0.000 0.505 165 F N 2.277 122.395 119.950 0.280 0.000 2.612 165 F HA -0.150 4.377 4.527 0.001 0.000 0.389 165 F C 1.023 176.846 175.800 0.039 0.000 1.055 165 F CA -0.719 57.392 58.000 0.184 0.000 1.232 165 F CB 0.206 39.130 39.000 -0.127 0.000 1.044 165 F HN -0.027 nan 8.300 nan 0.000 0.560 166 F N 4.816 124.512 119.950 -0.425 0.000 2.154 166 F HA -0.234 4.294 4.527 0.001 0.000 0.301 166 F C 1.601 177.076 175.800 -0.542 0.000 1.087 166 F CA 1.442 59.134 58.000 -0.512 0.000 1.274 166 F CB -1.239 37.245 39.000 -0.860 0.000 1.009 166 F HN 0.411 nan 8.300 nan 0.000 0.485 167 L N -0.009 120.046 121.223 -1.947 0.000 2.129 167 L HA -0.222 4.119 4.340 0.001 0.000 0.212 167 L C 2.024 178.586 176.870 -0.513 0.000 1.087 167 L CA 1.703 55.777 54.840 -1.278 0.000 0.757 167 L CB -1.239 39.956 42.059 -1.440 0.000 0.896 167 L HN 0.258 nan 8.230 nan 0.000 0.434 168 Y N -0.863 119.347 120.300 -0.150 0.000 2.439 168 Y HA -0.118 4.433 4.550 0.001 0.000 0.292 168 Y C 2.343 178.343 175.900 0.167 0.000 1.130 168 Y CA 0.838 58.995 58.100 0.094 0.000 1.254 168 Y CB -0.652 37.888 38.460 0.133 0.000 1.000 168 Y HN 0.265 nan 8.280 nan 0.000 0.554 169 D N -0.316 120.206 120.400 0.205 0.000 2.234 169 D HA -0.050 4.590 4.640 0.001 0.000 0.205 169 D C 2.173 178.576 176.300 0.172 0.000 0.962 169 D CA 0.790 54.903 54.000 0.189 0.000 0.855 169 D CB -0.041 40.853 40.800 0.158 0.000 0.951 169 D HN 0.328 nan 8.370 nan 0.000 0.500 170 I N 0.235 120.889 120.570 0.140 0.000 2.252 170 I HA -0.231 3.940 4.170 0.001 0.000 0.245 170 I C 2.190 178.453 176.117 0.244 0.000 1.102 170 I CA 0.568 61.960 61.300 0.152 0.000 1.385 170 I CB -0.119 37.934 38.000 0.089 0.000 1.064 170 I HN -0.105 nan 8.210 nan 0.000 0.414 171 F N 1.533 121.549 119.950 0.109 0.000 2.095 171 F HA -0.269 4.258 4.527 0.001 0.000 0.298 171 F C 2.238 178.184 175.800 0.243 0.000 1.104 171 F CA 1.601 59.712 58.000 0.184 0.000 1.232 171 F CB -0.531 38.587 39.000 0.197 0.000 0.987 171 F HN -0.048 nan 8.300 nan 0.000 0.475 172 L N 1.037 122.380 121.223 0.201 0.000 2.013 172 L HA -0.251 4.090 4.340 0.001 0.000 0.212 172 L C 2.297 179.185 176.870 0.030 0.000 1.073 172 L CA 2.060 56.938 54.840 0.064 0.000 0.753 172 L CB -0.977 41.168 42.059 0.144 0.000 0.890 172 L HN 0.110 nan 8.230 nan 0.000 0.432 173 K N -1.417 119.042 120.400 0.099 0.000 2.063 173 K HA -0.225 4.096 4.320 0.001 0.000 0.208 173 K C 2.101 178.748 176.600 0.077 0.000 1.048 173 K CA 1.871 58.208 56.287 0.084 0.000 0.928 173 K CB -0.505 32.065 32.500 0.116 0.000 0.713 173 K HN 0.321 nan 8.250 nan 0.000 0.442 174 F N 1.669 121.623 119.950 0.007 0.000 2.075 174 F HA -0.291 4.236 4.527 0.001 0.000 0.297 174 F C 2.252 178.051 175.800 -0.002 0.000 1.113 174 F CA 1.327 59.375 58.000 0.081 0.000 1.218 174 F CB -0.512 38.542 39.000 0.090 0.000 0.984 174 F HN 0.027 nan 8.300 nan 0.000 0.472 175 C N 0.845 120.067 119.300 -0.130 0.000 2.393 175 C HA -0.213 4.248 4.460 0.001 0.000 0.276 175 C C 2.867 177.732 174.990 -0.208 0.000 1.215 175 C CA 1.202 60.069 59.018 -0.251 0.000 1.743 175 C CB -1.574 25.946 27.740 -0.366 0.000 2.044 175 C HN 0.521 nan 8.230 nan 0.000 0.464 176 L N 0.607 121.739 121.223 -0.152 0.000 2.083 176 L HA -0.167 4.174 4.340 0.001 0.000 0.209 176 L C 2.635 179.407 176.870 -0.163 0.000 1.083 176 L CA 1.595 56.373 54.840 -0.103 0.000 0.752 176 L CB -0.582 41.469 42.059 -0.014 0.000 0.899 176 L HN 0.323 nan 8.230 nan 0.000 0.433 177 K N -0.498 119.728 120.400 -0.289 0.000 2.116 177 K HA -0.124 4.196 4.320 0.001 0.000 0.203 177 K C 1.441 177.609 176.600 -0.720 0.000 1.052 177 K CA 1.628 57.588 56.287 -0.544 0.000 0.952 177 K CB -0.000 32.033 32.500 -0.778 0.000 0.729 177 K HN 0.215 nan 8.250 nan 0.000 0.446 178 Y N -0.800 119.286 120.300 -0.356 0.000 2.512 178 Y HA 0.342 4.893 4.550 0.001 0.000 0.268 178 Y C 0.079 175.809 175.900 -0.283 0.000 1.102 178 Y CA -0.875 57.005 58.100 -0.367 0.000 1.261 178 Y CB 0.601 38.686 38.460 -0.626 0.000 1.250 178 Y HN -0.178 nan 8.280 nan 0.000 0.506 179 I N 1.785 122.261 120.570 -0.157 0.000 2.428 179 I HA 0.077 4.248 4.170 0.001 0.000 0.289 179 I C 0.122 176.208 176.117 -0.051 0.000 1.019 179 I CA -1.006 60.245 61.300 -0.081 0.000 1.351 179 I CB 0.474 38.431 38.000 -0.072 0.000 1.412 179 I HN 0.168 nan 8.210 nan 0.000 0.513 180 D N 3.919 124.304 120.400 -0.025 0.000 2.506 180 D HA 0.066 4.707 4.640 0.001 0.000 0.234 180 D C 1.499 177.759 176.300 -0.066 0.000 1.143 180 D CA 0.628 54.603 54.000 -0.041 0.000 0.871 180 D CB 1.167 41.945 40.800 -0.036 0.000 1.190 180 D HN 0.728 nan 8.370 nan 0.000 0.459 181 G N 2.882 111.613 108.800 -0.114 0.000 2.514 181 G HA2 -0.367 3.594 3.960 0.001 0.000 0.217 181 G HA3 -0.367 3.594 3.960 0.001 0.000 0.217 181 G C 1.264 176.113 174.900 -0.085 0.000 1.198 181 G CA 1.006 46.033 45.100 -0.121 0.000 0.780 181 G HN 0.727 nan 8.290 nan 0.000 0.565 182 E N -0.205 119.926 120.200 -0.115 0.000 2.208 182 E HA 0.012 4.363 4.350 0.001 0.000 0.193 182 E C 2.518 179.130 176.600 0.019 0.000 0.988 182 E CA 0.239 56.610 56.400 -0.048 0.000 0.828 182 E CB -0.141 29.506 29.700 -0.089 0.000 0.763 182 E HN 0.555 nan 8.360 nan 0.000 0.478 183 I N 0.374 120.944 120.570 0.001 0.000 2.252 183 I HA -0.296 3.874 4.170 0.001 0.000 0.245 183 I C 2.696 178.850 176.117 0.063 0.000 1.102 183 I CA 0.639 61.957 61.300 0.031 0.000 1.385 183 I CB -0.334 37.683 38.000 0.027 0.000 1.064 183 I HN 0.398 nan 8.210 nan 0.000 0.414 184 C N 0.420 119.752 119.300 0.053 0.000 2.429 184 C HA -0.250 4.210 4.460 0.001 0.000 0.277 184 C C 2.902 177.959 174.990 0.113 0.000 1.262 184 C CA 1.584 60.648 59.018 0.076 0.000 1.733 184 C CB -1.064 26.679 27.740 0.006 0.000 2.010 184 C HN 0.571 nan 8.230 nan 0.000 0.483 185 H N 0.824 119.879 119.070 -0.025 0.000 2.319 185 H HA -0.100 4.457 4.556 0.001 0.000 0.299 185 H C 1.826 177.147 175.328 -0.011 0.000 1.092 185 H CA 2.561 58.558 56.048 -0.084 0.000 1.302 185 H CB -0.421 29.232 29.762 -0.183 0.000 1.373 185 H HN 0.489 nan 8.280 nan 0.000 0.497 186 D N -0.115 120.282 120.400 -0.006 0.000 2.178 186 D HA -0.128 4.513 4.640 0.001 0.000 0.202 186 D C 2.294 178.585 176.300 -0.013 0.000 0.974 186 D CA 0.883 54.858 54.000 -0.042 0.000 0.841 186 D CB -0.391 40.420 40.800 0.019 0.000 0.953 186 D HN 0.335 nan 8.370 nan 0.000 0.478 187 L N 0.048 121.312 121.223 0.067 0.000 2.056 187 L HA -0.084 4.257 4.340 0.001 0.000 0.207 187 L C 2.058 179.005 176.870 0.128 0.000 1.078 187 L CA 1.375 56.289 54.840 0.123 0.000 0.749 187 L CB -0.859 41.325 42.059 0.208 0.000 0.901 187 L HN -0.070 nan 8.230 nan 0.000 0.433 188 F N -0.063 119.894 119.950 0.011 0.000 2.095 188 F HA -0.234 4.293 4.527 0.001 0.000 0.298 188 F C 2.078 177.830 175.800 -0.080 0.000 1.104 188 F CA 1.950 59.956 58.000 0.011 0.000 1.232 188 F CB -0.387 38.603 39.000 -0.016 0.000 0.987 188 F HN 0.072 nan 8.300 nan 0.000 0.475 189 L N -0.552 120.545 121.223 -0.210 0.000 2.131 189 L HA -0.206 4.135 4.340 0.001 0.000 0.210 189 L C 2.378 179.083 176.870 -0.276 0.000 1.092 189 L CA 0.716 55.378 54.840 -0.297 0.000 0.759 189 L CB -0.755 41.140 42.059 -0.273 0.000 0.903 189 L HN 0.268 nan 8.230 nan 0.000 0.435 190 L N -0.272 120.841 121.223 -0.183 0.000 2.056 190 L HA -0.166 4.175 4.340 0.001 0.000 0.207 190 L C 2.322 179.117 176.870 -0.124 0.000 1.078 190 L CA 1.595 56.347 54.840 -0.146 0.000 0.749 190 L CB -0.326 41.738 42.059 0.009 0.000 0.901 190 L HN 0.098 nan 8.230 nan 0.000 0.433 191 L N -1.105 120.044 121.223 -0.122 0.000 2.042 191 L HA -0.155 4.186 4.340 0.001 0.000 0.210 191 L C 2.483 179.235 176.870 -0.197 0.000 1.076 191 L CA 1.391 56.163 54.840 -0.113 0.000 0.749 191 L CB -1.445 40.512 42.059 -0.170 0.000 0.893 191 L HN 0.443 nan 8.230 nan 0.000 0.432 192 G N -0.115 108.461 108.800 -0.374 0.000 2.402 192 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 192 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 192 G C 1.670 176.428 174.900 -0.236 0.000 1.162 192 G CA 0.740 45.644 45.100 -0.326 0.000 0.777 192 G HN 0.294 nan 8.290 nan 0.000 0.539 193 K N -0.382 119.832 120.400 -0.311 0.000 2.103 193 K HA -0.108 4.213 4.320 0.001 0.000 0.207 193 K C 1.651 178.007 176.600 -0.406 0.000 1.048 193 K CA 1.073 57.122 56.287 -0.396 0.000 0.930 193 K CB -0.322 31.823 32.500 -0.592 0.000 0.716 193 K HN 0.488 nan 8.250 nan 0.000 0.444 194 Y N 0.490 120.744 120.300 -0.076 0.000 2.462 194 Y HA 0.038 4.589 4.550 0.001 0.000 0.293 194 Y C 0.379 176.248 175.900 -0.052 0.000 1.195 194 Y CA -0.124 57.943 58.100 -0.055 0.000 1.276 194 Y CB 0.000 38.430 38.460 -0.050 0.000 1.082 194 Y HN 0.276 nan 8.280 nan 0.000 0.514 195 N N 1.323 120.036 118.700 0.022 0.000 2.721 195 N HA -0.231 4.510 4.740 0.001 0.000 0.249 195 N C -0.178 175.355 175.510 0.037 0.000 1.072 195 N CA 0.987 54.042 53.050 0.009 0.000 0.710 195 N CB -1.365 37.128 38.487 0.009 0.000 0.993 195 N HN 0.645 nan 8.380 nan 0.000 0.547 196 I N -2.767 117.823 120.570 0.035 0.000 3.531 196 I HA 0.327 4.498 4.170 0.001 0.000 0.341 196 I C -0.268 175.867 176.117 0.029 0.000 1.550 196 I CA -0.615 60.715 61.300 0.050 0.000 1.087 196 I CB -0.020 38.008 38.000 0.047 0.000 1.408 196 I HN -0.036 nan 8.210 nan 0.000 0.484 197 L N 2.858 124.087 121.223 0.011 0.000 2.344 197 L HA 0.635 4.976 4.340 0.001 0.000 0.272 197 L C -1.911 174.983 176.870 0.041 0.000 1.035 197 L CA -1.838 52.976 54.840 -0.044 0.000 0.807 197 L CB 1.773 43.765 42.059 -0.112 0.000 1.237 197 L HN 0.060 nan 8.230 nan 0.000 0.442 198 P HA 0.152 nan 4.420 nan 0.000 0.273 198 P C -1.764 175.548 177.300 0.021 0.000 1.250 198 P CA 0.056 63.075 63.100 -0.135 0.000 0.793 198 P CB 0.547 32.016 31.700 -0.386 0.000 1.011 199 Y N -3.192 117.159 120.300 0.085 0.000 2.588 199 Y HA 0.552 5.103 4.550 0.001 0.000 0.343 199 Y C -0.796 175.171 175.900 0.113 0.000 1.065 199 Y CA -1.617 56.527 58.100 0.074 0.000 1.038 199 Y CB 0.384 38.877 38.460 0.055 0.000 1.297 199 Y HN 0.143 nan 8.280 nan 0.000 0.467 200 D N 0.819 121.350 120.400 0.219 0.000 2.277 200 D HA 0.268 4.909 4.640 0.001 0.000 0.249 200 D C 0.676 177.112 176.300 0.226 0.000 1.134 200 D CA 0.066 54.157 54.000 0.152 0.000 0.863 200 D CB 1.579 42.423 40.800 0.073 0.000 1.143 200 D HN 0.774 nan 8.370 nan 0.000 0.458 201 T N -0.503 114.178 114.554 0.212 0.000 3.054 201 T HA 0.142 4.493 4.350 0.001 0.000 0.255 201 T C 0.899 175.676 174.700 0.129 0.000 1.035 201 T CA -0.136 62.081 62.100 0.196 0.000 0.941 201 T CB -0.279 68.712 68.868 0.206 0.000 1.026 201 T HN 0.311 nan 8.240 nan 0.000 0.533 202 S N 2.144 117.910 115.700 0.109 0.000 2.600 202 S HA 0.329 4.800 4.470 0.001 0.000 0.265 202 S C -0.133 174.514 174.600 0.078 0.000 1.325 202 S CA -0.823 57.425 58.200 0.081 0.000 1.002 202 S CB 0.257 63.493 63.200 0.061 0.000 0.921 202 S HN 0.341 nan 8.310 nan 0.000 0.554 203 N N 1.926 120.667 118.700 0.067 0.000 2.438 203 N HA 0.250 4.991 4.740 0.001 0.000 0.282 203 N C -1.081 174.466 175.510 0.061 0.000 1.037 203 N CA -0.384 52.704 53.050 0.063 0.000 0.942 203 N CB 0.828 39.347 38.487 0.053 0.000 1.136 203 N HN 0.645 nan 8.380 nan 0.000 0.481 204 D N 0.403 120.840 120.400 0.062 0.000 2.382 204 D HA -0.038 4.603 4.640 0.001 0.000 0.245 204 D C 0.503 176.837 176.300 0.056 0.000 1.120 204 D CA 0.271 54.309 54.000 0.063 0.000 0.890 204 D CB 0.869 41.709 40.800 0.067 0.000 1.201 204 D HN 0.286 nan 8.370 nan 0.000 0.433 205 S N 1.590 117.338 115.700 0.080 0.000 2.546 205 S HA 0.012 4.483 4.470 0.001 0.000 0.290 205 S C 1.627 176.240 174.600 0.022 0.000 1.290 205 S CA -0.548 57.711 58.200 0.098 0.000 1.069 205 S CB 0.135 63.450 63.200 0.191 0.000 0.846 205 S HN 0.342 nan 8.310 nan 0.000 0.495 206 I N 4.473 124.971 120.570 -0.120 0.000 2.830 206 I HA -0.093 4.078 4.170 0.001 0.000 0.263 206 I C 0.897 176.862 176.117 -0.254 0.000 1.230 206 I CA 0.938 62.101 61.300 -0.228 0.000 1.480 206 I CB -0.344 37.438 38.000 -0.364 0.000 1.095 206 I HN 0.751 nan 8.210 nan 0.000 0.455 207 Y N 0.539 120.887 120.300 0.081 0.000 2.583 207 Y HA 0.138 4.689 4.550 0.001 0.000 0.293 207 Y C 2.131 178.073 175.900 0.070 0.000 1.157 207 Y CA 0.371 58.530 58.100 0.098 0.000 1.315 207 Y CB -0.060 38.478 38.460 0.130 0.000 1.021 207 Y HN 0.102 nan 8.280 nan 0.000 0.536 208 A N -0.556 122.353 122.820 0.148 0.000 2.538 208 A HA 0.207 4.527 4.320 0.001 0.000 0.269 208 A C 0.729 178.335 177.584 0.037 0.000 1.231 208 A CA -0.310 51.779 52.037 0.086 0.000 0.948 208 A CB -1.081 17.981 19.000 0.103 0.000 1.110 208 A HN 0.424 nan 8.150 nan 0.000 0.529 209 C N -1.245 118.077 119.300 0.037 0.000 2.656 209 C HA 0.772 5.233 4.460 0.001 0.000 0.391 209 C C 0.554 175.562 174.990 0.030 0.000 1.300 209 C CA 0.350 59.390 59.018 0.038 0.000 2.302 209 C CB 0.505 28.259 27.740 0.022 0.000 2.655 209 C HN 0.490 nan 8.230 nan 0.000 0.656 210 T N 1.103 115.698 114.554 0.067 0.000 2.731 210 T HA 0.702 5.053 4.350 0.001 0.000 0.300 210 T C -1.606 173.200 174.700 0.177 0.000 1.283 210 T CA -0.476 61.653 62.100 0.050 0.000 1.005 210 T CB 1.453 70.282 68.868 -0.064 0.000 1.420 210 T HN 1.266 nan 8.240 nan 0.000 0.503 211 N N 0.812 119.599 118.700 0.146 0.000 2.961 211 N HA 0.360 5.101 4.740 0.001 0.000 0.245 211 N C -1.886 173.709 175.510 0.141 0.000 1.404 211 N CA -0.717 52.459 53.050 0.211 0.000 0.880 211 N CB 1.135 39.657 38.487 0.058 0.000 1.461 211 N HN 0.641 nan 8.380 nan 0.000 0.510 212 I N 1.249 121.922 120.570 0.173 0.000 2.623 212 I HA 0.217 4.387 4.170 0.001 0.000 0.275 212 I C 0.174 176.329 176.117 0.062 0.000 1.108 212 I CA -0.366 60.994 61.300 0.100 0.000 1.120 212 I CB 0.430 38.521 38.000 0.151 0.000 1.249 212 I HN 0.744 nan 8.210 nan 0.000 0.500 213 K N 1.476 121.871 120.400 -0.008 0.000 2.311 213 K HA -0.255 4.066 4.320 0.001 0.000 0.220 213 K C 0.772 177.294 176.600 -0.131 0.000 1.535 213 K CA 1.050 57.293 56.287 -0.074 0.000 0.473 213 K CB -0.652 31.841 32.500 -0.011 0.000 0.750 213 K HN 0.562 nan 8.250 nan 0.000 0.752 214 H N 0.351 119.393 119.070 -0.046 0.000 2.555 214 H HA 0.028 4.584 4.556 0.000 0.000 0.269 214 H C 0.268 175.527 175.328 -0.116 0.000 0.988 214 H CA 0.593 56.597 56.048 -0.073 0.000 1.178 214 H CB -0.011 29.702 29.762 -0.082 0.000 1.373 214 H HN 0.049 nan 8.280 nan 0.000 0.588 215 L N 3.251 124.448 121.223 -0.042 0.000 2.515 215 L HA 0.029 4.370 4.340 0.001 0.000 0.281 215 L C -0.437 176.220 176.870 -0.354 0.000 1.131 215 L CA 0.006 54.704 54.840 -0.236 0.000 0.905 215 L CB 0.088 42.024 42.059 -0.205 0.000 1.246 215 L HN -0.050 nan 8.230 nan 0.000 0.463 216 D N 5.753 125.950 120.400 -0.338 0.000 2.396 216 D HA 0.192 4.832 4.640 0.001 0.000 0.225 216 D C -0.485 175.636 176.300 -0.298 0.000 1.121 216 D CA 0.093 53.961 54.000 -0.220 0.000 0.853 216 D CB 0.360 41.103 40.800 -0.096 0.000 1.043 216 D HN 0.142 nan 8.370 nan 0.000 0.500 217 F N 1.751 121.666 119.950 -0.058 0.000 2.420 217 F HA 0.196 4.724 4.527 0.001 0.000 0.352 217 F C 2.168 177.951 175.800 -0.027 0.000 1.108 217 F CA -0.921 57.055 58.000 -0.040 0.000 1.162 217 F CB 0.851 39.815 39.000 -0.059 0.000 1.118 217 F HN 0.303 nan 8.300 nan 0.000 0.510 218 I N 0.016 120.653 120.570 0.112 0.000 2.614 218 I HA -0.081 4.090 4.170 0.001 0.000 0.258 218 I C 0.054 176.223 176.117 0.087 0.000 1.189 218 I CA 0.681 62.010 61.300 0.048 0.000 1.462 218 I CB -0.463 37.515 38.000 -0.038 0.000 1.092 218 I HN 0.663 nan 8.210 nan 0.000 0.442 219 N N -0.194 118.595 118.700 0.149 0.000 2.610 219 N HA 0.385 5.126 4.740 0.001 0.000 0.264 219 N C -2.684 172.885 175.510 0.098 0.000 1.348 219 N CA -1.812 51.315 53.050 0.128 0.000 0.819 219 N CB 0.988 39.575 38.487 0.167 0.000 1.521 219 N HN -0.285 nan 8.380 nan 0.000 0.497 220 P HA 0.205 nan 4.420 nan 0.000 0.255 220 P C -1.078 175.905 177.300 -0.529 0.000 1.301 220 P CA 0.324 63.181 63.100 -0.406 0.000 0.817 220 P CB -0.339 30.985 31.700 -0.627 0.000 1.259 221 F N 0.366 120.408 119.950 0.153 0.000 2.477 221 F HA 0.645 5.173 4.527 0.002 0.000 0.335 221 F C 1.017 176.931 175.800 0.191 0.000 1.130 221 F CA -0.600 57.493 58.000 0.155 0.000 0.948 221 F CB 2.003 41.059 39.000 0.093 0.000 1.154 221 F HN -0.165 nan 8.300 nan 0.000 0.439 222 G N 0.943 109.688 108.800 -0.090 0.000 2.714 222 G HA2 0.635 4.596 3.960 0.001 0.000 0.292 222 G HA3 0.635 4.596 3.960 0.001 0.000 0.292 222 G C -1.495 172.955 174.900 -0.751 0.000 1.308 222 G CA -1.000 43.530 45.100 -0.950 0.000 0.964 222 G HN 0.663 nan 8.290 nan 0.000 0.484 223 V N -0.948 118.426 119.914 -0.900 0.000 2.427 223 V HA 0.814 4.935 4.120 0.001 0.000 0.286 223 V C 0.687 176.546 176.094 -0.391 0.000 1.034 223 V CA -0.359 61.471 62.300 -0.784 0.000 0.893 223 V CB 0.628 31.799 31.823 -1.087 0.000 0.982 223 V HN 1.438 nan 8.190 nan 0.000 0.452 224 A N 4.709 127.414 122.820 -0.191 0.000 2.475 224 A HA 0.676 4.997 4.320 0.001 0.000 0.239 224 A C 1.032 178.700 177.584 0.140 0.000 1.087 224 A CA 0.278 52.343 52.037 0.046 0.000 0.779 224 A CB -0.156 18.936 19.000 0.152 0.000 1.036 224 A HN 2.308 nan 8.150 nan 0.000 0.506 225 A N -0.776 122.157 122.820 0.189 0.000 2.448 225 A HA 0.505 4.826 4.320 0.001 0.000 0.239 225 A C 1.671 179.416 177.584 0.269 0.000 1.080 225 A CA 0.826 52.976 52.037 0.189 0.000 0.779 225 A CB -0.585 18.515 19.000 0.167 0.000 1.026 225 A HN 2.756 nan 8.150 nan 0.000 0.499 226 G N -0.437 108.503 108.800 0.234 0.000 2.268 226 G HA2 -0.320 3.641 3.960 0.001 0.000 0.240 226 G HA3 -0.320 3.641 3.960 0.001 0.000 0.240 226 G C 0.913 176.040 174.900 0.378 0.000 1.010 226 G CA 0.985 46.253 45.100 0.280 0.000 0.618 226 G HN 1.066 nan 8.290 nan 0.000 0.516 227 F N 1.706 121.788 119.950 0.219 0.000 2.128 227 F HA 0.276 4.804 4.527 0.001 0.000 0.295 227 F C 1.222 177.136 175.800 0.188 0.000 1.100 227 F CA 1.807 59.824 58.000 0.029 0.000 1.260 227 F CB 0.378 39.161 39.000 -0.361 0.000 1.009 227 F HN 0.110 nan 8.300 nan 0.000 0.476 228 D N -0.032 120.510 120.400 0.237 0.000 2.483 228 D HA 0.144 4.785 4.640 0.001 0.000 0.281 228 D C 0.788 177.128 176.300 0.067 0.000 1.174 228 D CA -0.034 54.030 54.000 0.107 0.000 0.938 228 D CB 0.377 41.218 40.800 0.068 0.000 1.002 228 D HN 0.126 nan 8.370 nan 0.000 0.501 229 K N 0.297 120.745 120.400 0.079 0.000 2.103 229 K HA -0.072 4.248 4.320 0.001 0.000 0.207 229 K C 0.918 177.524 176.600 0.010 0.000 1.048 229 K CA 0.942 57.257 56.287 0.047 0.000 0.930 229 K CB 0.270 32.802 32.500 0.054 0.000 0.716 229 K HN 0.237 nan 8.250 nan 0.000 0.444 230 N N -0.523 118.177 118.700 0.000 0.000 2.230 230 N HA 0.045 4.786 4.740 0.001 0.000 0.202 230 N C 0.290 175.780 175.510 -0.035 0.000 1.119 230 N CA 0.688 53.728 53.050 -0.016 0.000 0.851 230 N CB 1.368 39.845 38.487 -0.016 0.000 0.990 230 N HN 0.265 nan 8.380 nan 0.000 0.497 231 G N 1.622 110.396 108.800 -0.043 0.000 2.323 231 G HA2 -0.290 3.671 3.960 0.001 0.000 0.292 231 G HA3 -0.290 3.671 3.960 0.001 0.000 0.292 231 G C 0.989 175.842 174.900 -0.078 0.000 1.040 231 G CA 0.700 45.755 45.100 -0.075 0.000 0.942 231 G HN 0.335 nan 8.290 nan 0.000 0.506 232 V N -3.502 116.364 119.914 -0.080 0.000 3.129 232 V HA 0.233 4.353 4.120 0.001 0.000 0.259 232 V C 1.682 177.703 176.094 -0.123 0.000 1.116 232 V CA 1.392 63.631 62.300 -0.100 0.000 1.127 232 V CB -0.339 31.414 31.823 -0.116 0.000 0.742 232 V HN 1.637 nan 8.190 nan 0.000 0.474 233 C N -2.241 116.988 119.300 -0.118 0.000 3.235 233 C HA 0.572 5.033 4.460 0.001 0.000 0.198 233 C C 1.198 176.121 174.990 -0.110 0.000 1.527 233 C CA -0.988 57.958 59.018 -0.121 0.000 1.167 233 C CB -1.466 26.173 27.740 -0.169 0.000 1.938 233 C HN 0.375 nan 8.230 nan 0.000 0.593 234 I N 1.683 122.160 120.570 -0.156 0.000 2.127 234 I HA -0.191 3.980 4.170 0.001 0.000 0.241 234 I C 2.207 178.196 176.117 -0.214 0.000 1.075 234 I CA 2.385 63.504 61.300 -0.302 0.000 1.334 234 I CB -0.110 37.473 38.000 -0.695 0.000 1.040 234 I HN 0.492 nan 8.210 nan 0.000 0.405 235 D N 0.593 120.978 120.400 -0.026 0.000 2.092 235 D HA -0.180 4.461 4.640 0.001 0.000 0.193 235 D C 2.272 178.582 176.300 0.016 0.000 0.994 235 D CA 1.641 55.710 54.000 0.115 0.000 0.828 235 D CB -0.402 40.496 40.800 0.164 0.000 0.963 235 D HN 0.138 nan 8.370 nan 0.000 0.450 236 S N -0.212 115.479 115.700 -0.014 0.000 2.370 236 S HA -0.104 4.367 4.470 0.001 0.000 0.226 236 S C 2.061 176.676 174.600 0.026 0.000 1.033 236 S CA 0.634 58.823 58.200 -0.019 0.000 1.011 236 S CB -0.294 62.854 63.200 -0.087 0.000 0.852 236 S HN 0.246 nan 8.310 nan 0.000 0.457 237 I N 1.073 121.656 120.570 0.023 0.000 2.286 237 I HA -0.143 4.027 4.170 0.001 0.000 0.245 237 I C 2.021 178.256 176.117 0.196 0.000 1.104 237 I CA 0.950 62.312 61.300 0.104 0.000 1.397 237 I CB -0.340 37.675 38.000 0.025 0.000 1.072 237 I HN 0.228 nan 8.210 nan 0.000 0.417 238 L N 0.546 121.831 121.223 0.102 0.000 2.046 238 L HA -0.213 4.128 4.340 0.001 0.000 0.208 238 L C 2.288 179.254 176.870 0.160 0.000 1.077 238 L CA 1.500 56.438 54.840 0.163 0.000 0.747 238 L CB -0.560 41.488 42.059 -0.019 0.000 0.896 238 L HN 0.161 nan 8.230 nan 0.000 0.432 239 K N 0.145 120.589 120.400 0.074 0.000 2.519 239 K HA -0.088 4.233 4.320 0.001 0.000 0.196 239 K C 1.832 178.528 176.600 0.159 0.000 1.041 239 K CA 0.593 56.937 56.287 0.094 0.000 0.954 239 K CB -0.076 32.461 32.500 0.061 0.000 0.774 239 K HN 0.338 nan 8.250 nan 0.000 0.480 240 L N -0.743 120.584 121.223 0.173 0.000 2.376 240 L HA -0.037 4.304 4.340 0.001 0.000 0.219 240 L C 1.299 178.128 176.870 -0.068 0.000 1.133 240 L CA 0.857 55.759 54.840 0.103 0.000 0.816 240 L CB 0.044 42.231 42.059 0.214 0.000 0.933 240 L HN 0.473 nan 8.230 nan 0.000 0.449 241 G N -1.473 107.307 108.800 -0.033 0.000 2.234 241 G HA2 -0.179 3.781 3.960 0.001 0.000 0.153 241 G HA3 -0.179 3.781 3.960 0.001 0.000 0.153 241 G C -0.015 174.795 174.900 -0.150 0.000 1.013 241 G CA -0.780 44.255 45.100 -0.109 0.000 0.712 241 G HN 0.069 nan 8.290 nan 0.000 0.491 242 F N 1.769 121.810 119.950 0.152 0.000 2.375 242 F HA 0.485 5.013 4.527 0.001 0.000 0.333 242 F C 1.844 177.820 175.800 0.293 0.000 1.104 242 F CA 0.248 58.342 58.000 0.158 0.000 1.149 242 F CB 1.694 40.705 39.000 0.019 0.000 1.190 242 F HN 0.088 nan 8.300 nan 0.000 0.533 243 S N 1.576 117.568 115.700 0.486 0.000 2.501 243 S HA 0.178 4.649 4.470 0.001 0.000 0.220 243 S C -0.132 174.857 174.600 0.649 0.000 0.997 243 S CA 0.057 58.509 58.200 0.421 0.000 0.919 243 S CB -0.651 62.831 63.200 0.469 0.000 0.778 243 S HN 0.601 nan 8.310 nan 0.000 0.523 244 F N -1.455 118.738 119.950 0.404 0.000 2.773 244 F HA 0.761 5.289 4.527 0.002 0.000 0.314 244 F C -1.532 174.390 175.800 0.203 0.000 1.160 244 F CA -1.683 56.519 58.000 0.336 0.000 0.920 244 F CB 1.084 40.368 39.000 0.474 0.000 1.323 244 F HN 0.014 nan 8.300 nan 0.000 0.457 245 I N 1.181 121.838 120.570 0.144 0.000 2.722 245 I HA 0.410 4.581 4.170 0.001 0.000 0.295 245 I C -1.683 174.480 176.117 0.077 0.000 1.161 245 I CA -0.436 60.805 61.300 -0.099 0.000 1.032 245 I CB 2.275 40.179 38.000 -0.160 0.000 1.244 245 I HN 0.916 nan 8.210 nan 0.000 0.421 246 E N 8.172 128.412 120.200 0.066 0.000 2.070 246 E HA 0.362 4.713 4.350 0.001 0.000 0.261 246 E C -0.494 176.128 176.600 0.037 0.000 0.926 246 E CA -0.688 55.784 56.400 0.120 0.000 0.760 246 E CB 0.806 30.691 29.700 0.310 0.000 1.133 246 E HN 0.579 nan 8.360 nan 0.000 0.420 247 I N 1.283 121.836 120.570 -0.028 0.000 3.211 247 I HA 0.606 4.776 4.170 0.001 0.000 0.297 247 I C 1.135 177.251 176.117 -0.002 0.000 1.095 247 I CA 0.016 61.302 61.300 -0.022 0.000 1.239 247 I CB 0.513 38.474 38.000 -0.064 0.000 1.455 247 I HN 0.719 nan 8.210 nan 0.000 0.630 248 G N 2.280 111.080 108.800 0.001 0.000 2.622 248 G HA2 -0.300 3.661 3.960 0.001 0.000 0.307 248 G HA3 -0.300 3.661 3.960 0.001 0.000 0.307 248 G C 0.398 175.283 174.900 -0.026 0.000 1.226 248 G CA 0.692 45.784 45.100 -0.014 0.000 0.997 248 G HN 1.620 nan 8.290 nan 0.000 0.551 249 T N -0.519 113.975 114.554 -0.100 0.000 3.844 249 T HA 0.068 4.418 4.350 0.001 0.000 0.378 249 T C -0.078 174.438 174.700 -0.306 0.000 0.761 249 T CA 0.691 62.645 62.100 -0.242 0.000 2.035 249 T CB -1.630 67.088 68.868 -0.250 0.000 1.795 249 T HN 1.746 nan 8.240 nan 0.000 0.883 250 I N 0.349 120.798 120.570 -0.200 0.000 2.783 250 I HA 0.933 5.104 4.170 0.001 0.000 0.312 250 I C 0.528 176.558 176.117 -0.146 0.000 0.988 250 I CA -0.699 60.522 61.300 -0.132 0.000 1.182 250 I CB 2.085 40.059 38.000 -0.042 0.000 1.368 250 I HN 0.443 nan 8.210 nan 0.000 0.511 251 T N -0.130 114.384 114.554 -0.067 0.000 2.916 251 T HA 0.498 4.849 4.350 0.001 0.000 0.292 251 T C -2.267 172.460 174.700 0.044 0.000 1.055 251 T CA -1.865 60.223 62.100 -0.020 0.000 1.009 251 T CB 1.781 70.648 68.868 -0.002 0.000 1.118 251 T HN 0.372 nan 8.240 nan 0.000 0.497 252 P HA -0.092 nan 4.420 nan 0.000 0.216 252 P C 0.288 177.572 177.300 -0.028 0.000 1.157 252 P CA 1.296 64.418 63.100 0.037 0.000 0.880 252 P CB 0.158 31.703 31.700 -0.258 0.000 0.791 253 R N -0.770 119.695 120.500 -0.059 0.000 2.668 253 R HA 0.552 4.893 4.340 0.001 0.000 0.279 253 R C 0.464 176.767 176.300 0.005 0.000 0.976 253 R CA -0.768 55.311 56.100 -0.035 0.000 0.978 253 R CB 1.109 31.374 30.300 -0.058 0.000 1.133 253 R HN 0.010 nan 8.270 nan 0.000 0.484 254 G N 1.150 109.958 108.800 0.014 0.000 2.442 254 G HA2 0.232 4.193 3.960 0.001 0.000 0.249 254 G HA3 0.232 4.193 3.960 0.001 0.000 0.249 254 G C -0.559 174.355 174.900 0.023 0.000 1.263 254 G CA -0.243 44.870 45.100 0.021 0.000 0.846 254 G HN 0.599 nan 8.290 nan 0.000 0.555 255 Q N -0.650 119.171 119.800 0.035 0.000 2.456 255 Q HA 0.499 4.840 4.340 0.001 0.000 0.284 255 Q C 0.314 176.340 176.000 0.043 0.000 1.061 255 Q CA -0.538 55.289 55.803 0.040 0.000 0.799 255 Q CB 1.321 30.092 28.738 0.056 0.000 1.445 255 Q HN 0.435 nan 8.270 nan 0.000 0.411 256 T N -2.359 112.217 114.554 0.036 0.000 3.067 256 T HA 0.410 4.761 4.350 0.001 0.000 0.261 256 T C 1.021 175.741 174.700 0.035 0.000 1.110 256 T CA 0.629 62.747 62.100 0.031 0.000 1.113 256 T CB -0.342 68.539 68.868 0.022 0.000 0.917 256 T HN 1.342 nan 8.240 nan 0.000 0.499 257 G N 1.761 110.588 108.800 0.044 0.000 2.725 257 G HA2 -0.162 3.799 3.960 0.001 0.000 0.220 257 G HA3 -0.162 3.799 3.960 0.001 0.000 0.220 257 G C -0.815 174.095 174.900 0.016 0.000 1.357 257 G CA -0.540 44.584 45.100 0.040 0.000 0.866 257 G HN 0.560 nan 8.290 nan 0.000 0.548 258 N N 0.333 119.035 118.700 0.002 0.000 2.381 258 N HA 0.546 5.287 4.740 0.001 0.000 0.254 258 N C 0.915 176.426 175.510 0.002 0.000 1.264 258 N CA 0.380 53.428 53.050 -0.003 0.000 0.942 258 N CB 0.639 39.117 38.487 -0.013 0.000 1.190 258 N HN 1.364 nan 8.380 nan 0.000 0.495 259 A N 0.555 123.379 122.820 0.007 0.000 2.498 259 A HA 0.085 4.405 4.320 0.001 0.000 0.239 259 A C 0.397 177.990 177.584 0.015 0.000 1.068 259 A CA 0.190 52.235 52.037 0.013 0.000 0.766 259 A CB 0.008 19.019 19.000 0.018 0.000 1.003 259 A HN 0.525 nan 8.150 nan 0.000 0.497 260 K N 1.959 122.365 120.400 0.011 0.000 2.087 260 K HA 0.462 4.783 4.320 0.001 0.000 0.255 260 K C -2.203 174.419 176.600 0.037 0.000 0.988 260 K CA -1.399 54.887 56.287 -0.000 0.000 0.915 260 K CB 0.422 32.911 32.500 -0.018 0.000 1.043 260 K HN 0.666 nan 8.250 nan 0.000 0.457 261 P HA 0.141 nan 4.420 nan 0.000 0.279 261 P C -0.693 176.576 177.300 -0.052 0.000 1.239 261 P CA -0.299 62.769 63.100 -0.054 0.000 0.789 261 P CB 0.744 32.417 31.700 -0.045 0.000 0.933 262 R N 1.682 122.050 120.500 -0.220 0.000 2.600 262 R HA 0.444 4.785 4.340 0.001 0.000 0.392 262 R C -0.227 175.913 176.300 -0.267 0.000 1.032 262 R CA -0.324 55.702 56.100 -0.122 0.000 1.139 262 R CB 0.092 30.355 30.300 -0.063 0.000 1.400 262 R HN 0.342 nan 8.270 nan 0.000 0.566 263 I N 1.293 121.474 120.570 -0.649 0.000 2.548 263 I HA 0.443 4.614 4.170 0.001 0.000 0.287 263 I C -1.389 174.219 176.117 -0.849 0.000 1.103 263 I CA -0.882 60.105 61.300 -0.521 0.000 1.049 263 I CB 1.774 39.574 38.000 -0.334 0.000 1.232 263 I HN -0.121 nan 8.210 nan 0.000 0.429 264 F N 4.168 124.054 119.950 -0.106 0.000 2.576 264 F HA 0.642 5.170 4.527 0.001 0.000 0.313 264 F C 0.184 176.076 175.800 0.154 0.000 1.078 264 F CA -0.727 57.277 58.000 0.006 0.000 0.921 264 F CB 1.886 40.891 39.000 0.010 0.000 1.232 264 F HN 0.222 nan 8.300 nan 0.000 0.459 265 R N 0.324 121.085 120.500 0.435 0.000 2.732 265 R HA 0.500 4.841 4.340 0.001 0.000 0.278 265 R C -1.593 175.011 176.300 0.508 0.000 0.976 265 R CA -0.998 55.401 56.100 0.499 0.000 0.963 265 R CB 1.898 32.381 30.300 0.306 0.000 1.150 265 R HN 0.658 nan 8.270 nan 0.000 0.478 266 D N 1.210 121.856 120.400 0.411 0.000 2.363 266 D HA 0.133 4.773 4.640 0.001 0.000 0.258 266 D C 0.599 176.903 176.300 0.007 0.000 1.259 266 D CA -0.324 53.686 54.000 0.017 0.000 0.921 266 D CB 1.195 41.703 40.800 -0.486 0.000 1.201 266 D HN 0.228 nan 8.370 nan 0.000 0.524 267 V N 3.448 123.403 119.914 0.068 0.000 2.332 267 V HA -0.285 3.836 4.120 0.001 0.000 0.248 267 V C 2.344 178.308 176.094 -0.217 0.000 1.055 267 V CA 2.364 64.644 62.300 -0.034 0.000 1.038 267 V CB -0.910 30.954 31.823 0.069 0.000 0.651 267 V HN 0.718 nan 8.190 nan 0.000 0.450 268 E N 2.293 122.395 120.200 -0.163 0.000 2.070 268 E HA -0.274 4.077 4.350 0.001 0.000 0.197 268 E C 1.929 178.389 176.600 -0.234 0.000 1.004 268 E CA 2.022 58.317 56.400 -0.176 0.000 0.805 268 E CB -0.559 29.053 29.700 -0.146 0.000 0.744 268 E HN 0.685 nan 8.360 nan 0.000 0.451 269 S N -0.225 115.321 115.700 -0.257 0.000 2.577 269 S HA 0.217 4.688 4.470 0.001 0.000 0.219 269 S C 0.334 174.713 174.600 -0.367 0.000 0.962 269 S CA -0.334 57.708 58.200 -0.263 0.000 0.921 269 S CB -0.113 62.965 63.200 -0.204 0.000 0.789 269 S HN 0.274 nan 8.310 nan 0.000 0.497 270 R N 0.794 120.933 120.500 -0.601 0.000 3.301 270 R HA -0.118 4.223 4.340 0.001 0.000 0.249 270 R C -0.851 175.157 176.300 -0.486 0.000 0.964 270 R CA 0.725 56.109 56.100 -1.193 0.000 0.653 270 R CB -2.436 27.123 30.300 -1.235 0.000 1.043 270 R HN 0.471 nan 8.270 nan 0.000 0.454 271 S N -0.013 115.648 115.700 -0.065 0.000 2.600 271 S HA 0.793 5.264 4.470 0.001 0.000 0.300 271 S C 0.090 175.073 174.600 0.639 0.000 1.087 271 S CA -0.766 57.623 58.200 0.315 0.000 0.965 271 S CB 2.286 65.624 63.200 0.231 0.000 1.089 271 S HN 0.255 nan 8.310 nan 0.000 0.496 272 I N 1.687 122.586 120.570 0.548 0.000 2.865 272 I HA 0.580 4.751 4.170 0.001 0.000 0.302 272 I C -1.121 175.029 176.117 0.056 0.000 1.140 272 I CA -0.718 60.803 61.300 0.368 0.000 1.021 272 I CB 2.034 40.156 38.000 0.204 0.000 1.233 272 I HN 0.500 nan 8.210 nan 0.000 0.427 273 I N 4.144 124.538 120.570 -0.294 0.000 2.619 273 I HA 0.473 4.643 4.170 0.001 0.000 0.292 273 I C -1.697 174.284 176.117 -0.227 0.000 1.100 273 I CA -0.198 60.852 61.300 -0.417 0.000 1.043 273 I CB 1.996 39.416 38.000 -0.966 0.000 1.239 273 I HN 0.873 nan 8.210 nan 0.000 0.420 274 N N 2.971 121.573 118.700 -0.164 0.000 2.329 274 N HA 0.543 5.284 4.740 0.001 0.000 0.282 274 N C -1.380 174.074 175.510 -0.093 0.000 1.198 274 N CA -0.531 52.443 53.050 -0.128 0.000 0.790 274 N CB 2.176 40.563 38.487 -0.167 0.000 1.579 274 N HN 0.335 nan 8.380 nan 0.000 0.475 275 S N -0.627 115.032 115.700 -0.068 0.000 2.694 275 S HA 0.218 4.689 4.470 0.001 0.000 0.232 275 S C 0.363 174.931 174.600 -0.055 0.000 1.017 275 S CA -0.645 57.520 58.200 -0.059 0.000 1.139 275 S CB -1.053 62.130 63.200 -0.030 0.000 1.247 275 S HN 0.667 nan 8.310 nan 0.000 0.452 276 C N 1.171 120.435 119.300 -0.060 0.000 2.398 276 C HA 0.240 4.700 4.460 0.001 0.000 0.276 276 C C 2.284 177.268 174.990 -0.010 0.000 1.222 276 C CA 1.502 60.500 59.018 -0.034 0.000 1.746 276 C CB -1.516 26.213 27.740 -0.017 0.000 2.039 276 C HN 1.321 nan 8.230 nan 0.000 0.470 277 G N -1.909 106.870 108.800 -0.035 0.000 2.165 277 G HA2 -0.252 3.709 3.960 0.001 0.000 0.226 277 G HA3 -0.252 3.709 3.960 0.001 0.000 0.226 277 G C 0.378 175.332 174.900 0.090 0.000 1.035 277 G CA -0.026 45.040 45.100 -0.057 0.000 0.744 277 G HN 0.632 nan 8.290 nan 0.000 0.501 278 F N -0.958 118.990 119.950 -0.002 0.000 3.071 278 F HA -0.252 4.276 4.527 0.001 0.000 0.295 278 F C 1.103 176.909 175.800 0.009 0.000 0.919 278 F CA 0.336 58.341 58.000 0.009 0.000 1.050 278 F CB -1.477 37.533 39.000 0.016 0.000 1.040 278 F HN 0.694 nan 8.300 nan 0.000 0.692 279 N N 2.976 121.780 118.700 0.174 0.000 2.452 279 N HA 0.198 4.939 4.740 0.001 0.000 0.266 279 N C -0.458 175.093 175.510 0.070 0.000 1.209 279 N CA 0.370 53.477 53.050 0.094 0.000 0.929 279 N CB 1.006 39.528 38.487 0.058 0.000 1.063 279 N HN 0.608 nan 8.380 nan 0.000 0.472 280 N N 1.670 120.399 118.700 0.049 0.000 2.859 280 N HA 0.098 4.839 4.740 0.001 0.000 0.250 280 N C -0.061 175.462 175.510 0.022 0.000 1.341 280 N CA -0.696 52.369 53.050 0.025 0.000 0.881 280 N CB 0.782 39.270 38.487 0.002 0.000 1.516 280 N HN 0.367 nan 8.380 nan 0.000 0.503 281 M N 0.304 119.913 119.600 0.015 0.000 2.630 281 M HA 0.171 4.652 4.480 0.001 0.000 0.254 281 M C 0.837 177.150 176.300 0.022 0.000 1.092 281 M CA 1.203 56.513 55.300 0.015 0.000 1.087 281 M CB -0.650 31.956 32.600 0.009 0.000 1.453 281 M HN 0.903 nan 8.290 nan 0.000 0.509 282 G N -0.413 108.401 108.800 0.024 0.000 2.650 282 G HA2 -0.179 3.782 3.960 0.001 0.000 0.686 282 G HA3 -0.179 3.782 3.960 0.001 0.000 0.686 282 G C -0.022 174.914 174.900 0.061 0.000 1.205 282 G CA -0.593 44.532 45.100 0.042 0.000 0.781 282 G HN 0.262 nan 8.290 nan 0.000 0.648 283 C N 0.396 119.760 119.300 0.107 0.000 2.403 283 C HA -0.035 4.426 4.460 0.001 0.000 0.277 283 C C 2.401 177.452 174.990 0.103 0.000 1.248 283 C CA 2.479 61.571 59.018 0.125 0.000 1.762 283 C CB -1.291 26.589 27.740 0.233 0.000 2.014 283 C HN 0.795 nan 8.230 nan 0.000 0.486 284 D N 0.421 120.897 120.400 0.128 0.000 2.084 284 D HA -0.117 4.524 4.640 0.001 0.000 0.194 284 D C 2.227 178.553 176.300 0.044 0.000 0.990 284 D CA 1.383 55.437 54.000 0.089 0.000 0.826 284 D CB -0.392 40.471 40.800 0.104 0.000 0.971 284 D HN 0.413 nan 8.370 nan 0.000 0.453 285 K N 0.572 120.994 120.400 0.037 0.000 2.025 285 K HA -0.045 4.275 4.320 0.001 0.000 0.207 285 K C 1.864 178.464 176.600 -0.000 0.000 1.049 285 K CA 0.742 57.038 56.287 0.014 0.000 0.933 285 K CB -0.554 31.953 32.500 0.013 0.000 0.714 285 K HN -0.002 nan 8.250 nan 0.000 0.438 286 V N 0.619 120.536 119.914 0.006 0.000 2.407 286 V HA -0.237 3.884 4.120 0.001 0.000 0.248 286 V C 2.047 178.132 176.094 -0.016 0.000 1.055 286 V CA 2.259 64.555 62.300 -0.007 0.000 1.049 286 V CB -0.778 31.044 31.823 -0.002 0.000 0.662 286 V HN 0.416 nan 8.190 nan 0.000 0.455 287 T N -0.378 114.174 114.554 -0.004 0.000 2.746 287 T HA -0.223 4.128 4.350 0.001 0.000 0.267 287 T C 1.942 176.578 174.700 -0.107 0.000 1.039 287 T CA 1.824 63.910 62.100 -0.024 0.000 1.142 287 T CB -0.206 68.676 68.868 0.023 0.000 0.866 287 T HN 0.528 nan 8.240 nan 0.000 0.444 288 E N 1.655 121.813 120.200 -0.071 0.000 2.085 288 E HA -0.137 4.214 4.350 0.001 0.000 0.194 288 E C 2.043 178.596 176.600 -0.077 0.000 0.994 288 E CA 1.274 57.625 56.400 -0.081 0.000 0.801 288 E CB -0.359 29.317 29.700 -0.040 0.000 0.743 288 E HN 0.297 nan 8.360 nan 0.000 0.453 289 N N -0.022 118.646 118.700 -0.053 0.000 2.120 289 N HA -0.139 4.602 4.740 0.001 0.000 0.188 289 N C 1.648 177.142 175.510 -0.026 0.000 1.024 289 N CA 1.065 54.092 53.050 -0.038 0.000 0.852 289 N CB -0.479 37.986 38.487 -0.038 0.000 1.003 289 N HN 0.212 nan 8.380 nan 0.000 0.424 290 L N 1.292 122.485 121.223 -0.049 0.000 2.056 290 L HA 0.052 4.393 4.340 0.001 0.000 0.207 290 L C 1.935 178.757 176.870 -0.080 0.000 1.078 290 L CA 1.148 55.974 54.840 -0.022 0.000 0.749 290 L CB -0.599 41.448 42.059 -0.019 0.000 0.901 290 L HN 0.108 nan 8.230 nan 0.000 0.433 291 I N -1.053 119.364 120.570 -0.255 0.000 2.208 291 I HA -0.355 3.816 4.170 0.001 0.000 0.245 291 I C 2.376 178.418 176.117 -0.125 0.000 1.097 291 I CA 1.399 62.496 61.300 -0.338 0.000 1.363 291 I CB -0.317 37.445 38.000 -0.396 0.000 1.051 291 I HN 0.262 nan 8.210 nan 0.000 0.413 292 L N -0.448 120.735 121.223 -0.066 0.000 2.083 292 L HA -0.247 4.093 4.340 0.001 0.000 0.209 292 L C 2.565 179.421 176.870 -0.024 0.000 1.083 292 L CA 1.349 56.174 54.840 -0.025 0.000 0.752 292 L CB -0.629 41.424 42.059 -0.011 0.000 0.899 292 L HN 0.237 nan 8.230 nan 0.000 0.433 293 F N 0.744 120.620 119.950 -0.123 0.000 2.113 293 F HA -0.160 4.367 4.527 0.001 0.000 0.297 293 F C 2.711 178.416 175.800 -0.157 0.000 1.103 293 F CA 1.302 59.230 58.000 -0.120 0.000 1.248 293 F CB -0.196 38.736 39.000 -0.112 0.000 0.999 293 F HN -0.127 nan 8.300 nan 0.000 0.475 294 R N 1.157 121.435 120.500 -0.371 0.000 2.091 294 R HA -0.145 4.196 4.340 0.001 0.000 0.238 294 R C 2.161 178.154 176.300 -0.513 0.000 1.136 294 R CA 1.612 57.306 56.100 -0.677 0.000 0.959 294 R CB -0.950 28.669 30.300 -1.134 0.000 0.856 294 R HN 0.381 nan 8.270 nan 0.000 0.437 295 K N 0.052 120.336 120.400 -0.194 0.000 2.057 295 K HA -0.122 4.199 4.320 0.001 0.000 0.207 295 K C 2.255 178.801 176.600 -0.089 0.000 1.049 295 K CA 1.109 57.432 56.287 0.060 0.000 0.931 295 K CB -0.137 32.426 32.500 0.105 0.000 0.714 295 K HN 0.078 nan 8.250 nan 0.000 0.440 296 R N 1.431 121.805 120.500 -0.209 0.000 2.075 296 R HA -0.165 4.176 4.340 0.001 0.000 0.232 296 R C 2.451 178.564 176.300 -0.312 0.000 1.126 296 R CA 1.520 57.486 56.100 -0.223 0.000 0.963 296 R CB -0.037 30.136 30.300 -0.213 0.000 0.858 296 R HN 0.224 nan 8.270 nan 0.000 0.435 297 Q N 0.509 119.964 119.800 -0.575 0.000 2.181 297 Q HA -0.246 4.095 4.340 0.001 0.000 0.205 297 Q C 1.741 177.601 176.000 -0.232 0.000 0.980 297 Q CA 1.988 57.475 55.803 -0.527 0.000 0.862 297 Q CB -0.018 28.237 28.738 -0.805 0.000 0.905 297 Q HN 0.441 nan 8.270 nan 0.000 0.429 298 E N 0.054 120.158 120.200 -0.159 0.000 2.204 298 E HA -0.201 4.150 4.350 0.001 0.000 0.194 298 E C 1.501 178.089 176.600 -0.021 0.000 0.989 298 E CA 1.364 57.752 56.400 -0.021 0.000 0.824 298 E CB 0.139 29.904 29.700 0.108 0.000 0.756 298 E HN 0.664 nan 8.360 nan 0.000 0.477 299 E N -0.234 119.936 120.200 -0.051 0.000 2.364 299 E HA 0.005 4.355 4.350 0.001 0.000 0.196 299 E C 0.433 177.003 176.600 -0.049 0.000 0.990 299 E CA -0.107 56.270 56.400 -0.038 0.000 0.886 299 E CB 0.160 29.837 29.700 -0.037 0.000 0.866 299 E HN -0.003 nan 8.360 nan 0.000 0.493 300 D N 0.923 121.279 120.400 -0.074 0.000 2.294 300 D HA 0.172 4.812 4.640 0.001 0.000 0.250 300 D C 0.303 176.577 176.300 -0.043 0.000 1.058 300 D CA -0.294 53.666 54.000 -0.068 0.000 0.950 300 D CB 1.568 42.311 40.800 -0.096 0.000 1.158 300 D HN -0.081 nan 8.370 nan 0.000 0.453 301 K N 1.100 121.486 120.400 -0.022 0.000 2.464 301 K HA 0.224 4.545 4.320 0.001 0.000 0.206 301 K C 1.496 178.117 176.600 0.035 0.000 1.186 301 K CA -0.023 56.267 56.287 0.005 0.000 0.990 301 K CB 0.656 33.159 32.500 0.005 0.000 1.003 301 K HN 0.283 nan 8.250 nan 0.000 0.562 302 L N 1.148 122.388 121.223 0.028 0.000 2.610 302 L HA 0.034 4.375 4.340 0.001 0.000 0.232 302 L C 1.432 178.387 176.870 0.143 0.000 1.149 302 L CA 0.792 55.675 54.840 0.071 0.000 0.872 302 L CB -0.051 42.023 42.059 0.026 0.000 0.992 302 L HN 0.130 nan 8.230 nan 0.000 0.447 303 L N -1.784 119.502 121.223 0.105 0.000 2.817 303 L HA 0.073 4.414 4.340 0.001 0.000 0.248 303 L C 2.413 179.421 176.870 0.231 0.000 1.133 303 L CA 0.226 55.169 54.840 0.171 0.000 0.935 303 L CB 0.237 42.294 42.059 -0.003 0.000 1.266 303 L HN 0.190 nan 8.230 nan 0.000 0.535 304 S N 0.422 116.201 115.700 0.131 0.000 2.402 304 S HA -0.235 4.236 4.470 0.001 0.000 0.233 304 S C 1.680 176.342 174.600 0.103 0.000 1.030 304 S CA 1.299 59.550 58.200 0.085 0.000 1.003 304 S CB -0.215 63.017 63.200 0.052 0.000 0.813 304 S HN 0.439 nan 8.310 nan 0.000 0.477 305 K N 0.109 120.585 120.400 0.127 0.000 2.358 305 K HA 0.209 4.530 4.320 0.001 0.000 0.197 305 K C 0.087 176.706 176.600 0.033 0.000 1.025 305 K CA -0.182 56.134 56.287 0.047 0.000 1.104 305 K CB 0.147 32.643 32.500 -0.006 0.000 0.855 305 K HN 0.554 nan 8.250 nan 0.000 0.531 306 H N 0.765 119.911 119.070 0.126 0.000 2.707 306 H HA 0.163 4.720 4.556 0.001 0.000 0.359 306 H C 0.029 175.461 175.328 0.173 0.000 1.113 306 H CA 0.382 56.543 56.048 0.189 0.000 1.422 306 H CB 1.010 30.919 29.762 0.245 0.000 1.443 306 H HN -0.030 nan 8.280 nan 0.000 0.591 307 I N 2.623 123.367 120.570 0.289 0.000 2.412 307 I HA 0.170 4.341 4.170 0.001 0.000 0.296 307 I C -0.295 175.975 176.117 0.254 0.000 0.987 307 I CA -0.735 60.686 61.300 0.201 0.000 1.180 307 I CB 1.909 39.930 38.000 0.036 0.000 1.340 307 I HN 0.129 nan 8.210 nan 0.000 0.455 308 V N 4.629 124.602 119.914 0.098 0.000 2.444 308 V HA 0.627 4.748 4.120 0.001 0.000 0.294 308 V C 0.351 176.304 176.094 -0.236 0.000 1.022 308 V CA -0.473 61.813 62.300 -0.023 0.000 0.850 308 V CB 1.579 33.348 31.823 -0.090 0.000 0.992 308 V HN 0.903 nan 8.190 nan 0.000 0.426 309 G N 2.966 111.503 108.800 -0.438 0.000 2.441 309 G HA2 0.678 4.638 3.960 0.001 0.000 0.334 309 G HA3 0.678 4.638 3.960 0.001 0.000 0.334 309 G C -1.264 173.345 174.900 -0.486 0.000 1.161 309 G CA -0.612 43.790 45.100 -1.163 0.000 0.935 309 G HN 0.551 nan 8.290 nan 0.000 0.488 310 V N 0.512 120.205 119.914 -0.368 0.000 2.483 310 V HA 0.495 4.616 4.120 0.001 0.000 0.297 310 V C 0.224 176.300 176.094 -0.031 0.000 1.027 310 V CA -0.847 61.376 62.300 -0.129 0.000 0.855 310 V CB 1.416 33.191 31.823 -0.079 0.000 0.995 310 V HN 0.766 nan 8.190 nan 0.000 0.424 311 S N 5.767 121.473 115.700 0.011 0.000 2.513 311 S HA 0.755 5.225 4.470 0.001 0.000 0.276 311 S C -0.601 173.983 174.600 -0.027 0.000 1.254 311 S CA -0.347 57.879 58.200 0.044 0.000 1.053 311 S CB 0.238 63.474 63.200 0.060 0.000 0.958 311 S HN 0.535 nan 8.310 nan 0.000 0.491 312 I N 3.405 123.964 120.570 -0.018 0.000 2.647 312 I HA 0.639 4.809 4.170 0.001 0.000 0.295 312 I C 0.660 176.731 176.117 -0.076 0.000 1.078 312 I CA -0.791 60.475 61.300 -0.057 0.000 1.048 312 I CB 2.367 40.370 38.000 0.004 0.000 1.239 312 I HN 0.784 nan 8.210 nan 0.000 0.421 313 G N 3.867 112.573 108.800 -0.157 0.000 3.058 313 G HA2 0.596 4.557 3.960 0.001 0.000 0.282 313 G HA3 0.596 4.557 3.960 0.001 0.000 0.282 313 G C -1.633 173.293 174.900 0.043 0.000 1.248 313 G CA -0.616 44.443 45.100 -0.068 0.000 0.822 313 G HN 0.609 nan 8.290 nan 0.000 0.579 314 K N -0.313 120.207 120.400 0.199 0.000 2.259 314 K HA 0.515 4.836 4.320 0.001 0.000 0.249 314 K C -0.697 176.027 176.600 0.205 0.000 0.942 314 K CA -0.779 55.607 56.287 0.164 0.000 0.816 314 K CB 2.107 34.697 32.500 0.150 0.000 1.155 314 K HN 0.350 nan 8.250 nan 0.000 0.428 315 N N 1.201 119.971 118.700 0.116 0.000 2.381 315 N HA -0.064 4.676 4.740 0.001 0.000 0.241 315 N C 0.684 176.258 175.510 0.107 0.000 1.279 315 N CA -0.141 52.972 53.050 0.106 0.000 0.896 315 N CB 0.798 39.309 38.487 0.040 0.000 1.118 315 N HN 0.678 nan 8.380 nan 0.000 0.438 316 K N 0.809 121.265 120.400 0.093 0.000 2.059 316 K HA -0.199 4.122 4.320 0.001 0.000 0.212 316 K C 0.234 176.855 176.600 0.034 0.000 1.050 316 K CA 1.866 58.186 56.287 0.055 0.000 0.927 316 K CB -0.030 32.493 32.500 0.037 0.000 0.714 316 K HN 0.567 nan 8.250 nan 0.000 0.447 317 D N -0.451 119.966 120.400 0.028 0.000 2.360 317 D HA 0.008 4.649 4.640 0.001 0.000 0.210 317 D C -0.208 176.103 176.300 0.019 0.000 1.047 317 D CA 0.254 54.265 54.000 0.018 0.000 0.854 317 D CB 0.031 40.837 40.800 0.010 0.000 0.936 317 D HN 0.136 nan 8.370 nan 0.000 0.514 318 T N 1.124 115.694 114.554 0.026 0.000 2.866 318 T HA 0.013 4.363 4.350 0.001 0.000 0.293 318 T C 1.868 176.585 174.700 0.028 0.000 1.005 318 T CA -0.120 61.994 62.100 0.025 0.000 1.162 318 T CB 1.792 70.681 68.868 0.035 0.000 0.968 318 T HN -0.194 nan 8.240 nan 0.000 0.530 319 V N 2.802 122.730 119.914 0.022 0.000 2.273 319 V HA -0.010 4.111 4.120 0.001 0.000 0.242 319 V C 1.230 177.341 176.094 0.029 0.000 1.035 319 V CA 1.130 63.444 62.300 0.022 0.000 1.013 319 V CB -0.354 31.480 31.823 0.017 0.000 0.652 319 V HN 0.807 nan 8.190 nan 0.000 0.452 320 N N 0.216 118.934 118.700 0.031 0.000 2.485 320 N HA 0.232 4.973 4.740 0.001 0.000 0.243 320 N C 0.588 176.126 175.510 0.047 0.000 0.987 320 N CA -0.095 52.977 53.050 0.037 0.000 0.940 320 N CB 0.819 39.326 38.487 0.034 0.000 1.122 320 N HN 0.328 nan 8.380 nan 0.000 0.509 321 I N 3.661 124.265 120.570 0.055 0.000 2.248 321 I HA -0.296 3.875 4.170 0.001 0.000 0.248 321 I C 1.005 177.164 176.117 0.069 0.000 1.107 321 I CA 1.287 62.629 61.300 0.070 0.000 1.373 321 I CB 0.212 38.260 38.000 0.080 0.000 1.055 321 I HN 0.396 nan 8.210 nan 0.000 0.418 322 V N 1.231 121.182 119.914 0.062 0.000 2.453 322 V HA -0.326 3.795 4.120 0.001 0.000 0.252 322 V C 2.080 178.215 176.094 0.068 0.000 1.068 322 V CA 2.205 64.543 62.300 0.062 0.000 1.070 322 V CB -0.940 30.915 31.823 0.052 0.000 0.664 322 V HN 0.493 nan 8.190 nan 0.000 0.461 323 D N -0.070 120.368 120.400 0.064 0.000 2.144 323 D HA -0.148 4.493 4.640 0.001 0.000 0.199 323 D C 1.867 178.223 176.300 0.094 0.000 0.984 323 D CA 1.436 55.478 54.000 0.070 0.000 0.834 323 D CB -0.172 40.657 40.800 0.047 0.000 0.955 323 D HN 0.450 nan 8.370 nan 0.000 0.465 324 D N 0.197 120.646 120.400 0.083 0.000 2.120 324 D HA -0.012 4.629 4.640 0.001 0.000 0.202 324 D C 2.427 178.808 176.300 0.135 0.000 0.972 324 D CA 0.232 54.291 54.000 0.099 0.000 0.837 324 D CB -0.288 40.555 40.800 0.071 0.000 0.989 324 D HN 0.177 nan 8.370 nan 0.000 0.469 325 L N 1.069 122.354 121.223 0.102 0.000 2.012 325 L HA -0.217 4.124 4.340 0.001 0.000 0.210 325 L C 2.432 179.359 176.870 0.095 0.000 1.073 325 L CA 1.501 56.395 54.840 0.090 0.000 0.748 325 L CB -0.652 41.452 42.059 0.075 0.000 0.891 325 L HN 0.154 nan 8.230 nan 0.000 0.431 326 K N -0.475 119.985 120.400 0.100 0.000 2.057 326 K HA -0.269 4.052 4.320 0.001 0.000 0.207 326 K C 2.248 178.909 176.600 0.101 0.000 1.049 326 K CA 1.786 58.126 56.287 0.088 0.000 0.931 326 K CB -0.827 31.724 32.500 0.084 0.000 0.714 326 K HN 0.180 nan 8.250 nan 0.000 0.440 327 Y N 1.887 122.205 120.300 0.031 0.000 2.114 327 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 327 Y C 2.277 178.197 175.900 0.034 0.000 1.143 327 Y CA 1.582 59.701 58.100 0.031 0.000 1.135 327 Y CB -0.494 37.983 38.460 0.028 0.000 0.980 327 Y HN 0.200 nan 8.280 nan 0.000 0.499 328 C N 0.353 119.740 119.300 0.145 0.000 2.429 328 C HA -0.186 4.274 4.460 0.001 0.000 0.277 328 C C 2.768 177.750 174.990 -0.014 0.000 1.262 328 C CA 1.231 60.284 59.018 0.058 0.000 1.733 328 C CB -1.424 26.374 27.740 0.096 0.000 2.010 328 C HN 0.617 nan 8.230 nan 0.000 0.483 329 I N 1.392 121.966 120.570 0.008 0.000 2.179 329 I HA -0.232 3.939 4.170 0.001 0.000 0.242 329 I C 2.207 178.314 176.117 -0.018 0.000 1.088 329 I CA 1.782 63.088 61.300 0.010 0.000 1.357 329 I CB -0.682 37.335 38.000 0.028 0.000 1.051 329 I HN 0.500 nan 8.210 nan 0.000 0.409 330 N N 0.358 119.019 118.700 -0.064 0.000 2.149 330 N HA -0.183 4.558 4.740 0.001 0.000 0.188 330 N C 1.809 177.249 175.510 -0.117 0.000 1.019 330 N CA 0.910 53.903 53.050 -0.095 0.000 0.857 330 N CB 0.096 38.504 38.487 -0.132 0.000 0.997 330 N HN 0.251 nan 8.380 nan 0.000 0.426 331 K N 0.732 121.027 120.400 -0.175 0.000 2.067 331 K HA 0.069 4.390 4.320 0.001 0.000 0.203 331 K C 1.793 178.440 176.600 0.079 0.000 1.048 331 K CA 0.684 56.909 56.287 -0.104 0.000 0.954 331 K CB -0.026 32.345 32.500 -0.215 0.000 0.737 331 K HN 0.233 nan 8.250 nan 0.000 0.444 332 I N 0.023 120.641 120.570 0.081 0.000 4.070 332 I HA 0.039 4.210 4.170 0.001 0.000 0.328 332 I C 1.689 177.893 176.117 0.145 0.000 1.298 332 I CA 0.174 61.598 61.300 0.207 0.000 1.173 332 I CB 0.217 38.296 38.000 0.132 0.000 1.051 332 I HN 0.097 nan 8.210 nan 0.000 0.409 333 G N 1.003 109.840 108.800 0.061 0.000 2.475 333 G HA2 -0.322 3.639 3.960 0.001 0.000 0.220 333 G HA3 -0.322 3.639 3.960 0.001 0.000 0.220 333 G C 1.702 176.675 174.900 0.121 0.000 1.125 333 G CA 0.777 45.921 45.100 0.073 0.000 0.755 333 G HN 0.336 nan 8.290 nan 0.000 0.565 334 R N -0.620 119.838 120.500 -0.069 0.000 2.148 334 R HA -0.038 4.303 4.340 0.001 0.000 0.227 334 R C 1.311 177.441 176.300 -0.282 0.000 1.103 334 R CA 0.977 56.941 56.100 -0.227 0.000 0.983 334 R CB -0.188 29.675 30.300 -0.728 0.000 0.874 334 R HN 0.556 nan 8.270 nan 0.000 0.451 335 Y N -1.038 119.366 120.300 0.174 0.000 2.485 335 Y HA 0.410 4.961 4.550 0.002 0.000 0.260 335 Y C 0.451 176.372 175.900 0.035 0.000 1.173 335 Y CA -0.370 57.788 58.100 0.097 0.000 1.252 335 Y CB 0.600 39.089 38.460 0.048 0.000 1.123 335 Y HN 0.018 nan 8.280 nan 0.000 0.524 336 A N 0.119 122.997 122.820 0.097 0.000 2.312 336 A HA 0.342 4.663 4.320 0.001 0.000 0.326 336 A C 0.380 177.915 177.584 -0.082 0.000 1.172 336 A CA -0.538 51.486 52.037 -0.022 0.000 0.821 336 A CB 0.673 19.632 19.000 -0.068 0.000 1.166 336 A HN 0.230 nan 8.150 nan 0.000 0.493 337 D N -0.504 119.814 120.400 -0.136 0.000 2.305 337 D HA 0.126 4.767 4.640 0.001 0.000 0.206 337 D C -0.388 175.845 176.300 -0.111 0.000 0.974 337 D CA 1.749 55.677 54.000 -0.119 0.000 0.871 337 D CB 0.160 40.920 40.800 -0.067 0.000 0.947 337 D HN 0.632 nan 8.370 nan 0.000 0.516 338 Y N -1.432 118.741 120.300 -0.212 0.000 2.677 338 Y HA 0.469 5.019 4.550 0.001 0.000 0.334 338 Y C -1.938 173.806 175.900 -0.260 0.000 1.196 338 Y CA -1.483 56.389 58.100 -0.379 0.000 1.059 338 Y CB 0.688 38.735 38.460 -0.688 0.000 1.315 338 Y HN -0.373 nan 8.280 nan 0.000 0.455 339 I N 2.597 123.163 120.570 -0.007 0.000 2.433 339 I HA 0.702 4.873 4.170 0.001 0.000 0.292 339 I C -0.439 175.785 176.117 0.177 0.000 1.001 339 I CA -1.128 60.195 61.300 0.038 0.000 1.119 339 I CB 1.411 39.406 38.000 -0.008 0.000 1.289 339 I HN 0.930 nan 8.210 nan 0.000 0.438 340 A N 7.744 130.707 122.820 0.238 0.000 2.267 340 A HA 0.663 4.984 4.320 0.001 0.000 0.315 340 A C -0.217 177.474 177.584 0.178 0.000 1.297 340 A CA -0.500 51.714 52.037 0.295 0.000 0.865 340 A CB 0.225 19.460 19.000 0.391 0.000 1.165 340 A HN 0.638 nan 8.150 nan 0.000 0.513 341 I N 3.035 123.703 120.570 0.162 0.000 2.421 341 I HA 0.047 4.218 4.170 0.001 0.000 0.291 341 I C 0.296 176.498 176.117 0.142 0.000 1.089 341 I CA -0.274 61.102 61.300 0.127 0.000 1.354 341 I CB 0.454 38.523 38.000 0.114 0.000 1.413 341 I HN 0.581 nan 8.210 nan 0.000 0.513 342 N N 7.367 126.150 118.700 0.139 0.000 2.469 342 N HA 0.174 4.914 4.740 0.001 0.000 0.239 342 N C 0.131 175.769 175.510 0.214 0.000 1.053 342 N CA -0.252 52.909 53.050 0.185 0.000 0.937 342 N CB 1.283 39.890 38.487 0.201 0.000 1.163 342 N HN 0.476 nan 8.380 nan 0.000 0.509 343 V N 0.956 120.975 119.914 0.175 0.000 3.159 343 V HA 0.296 4.416 4.120 0.001 0.000 0.333 343 V C 0.763 176.932 176.094 0.126 0.000 1.424 343 V CA 0.198 62.587 62.300 0.148 0.000 1.125 343 V CB -0.325 31.569 31.823 0.118 0.000 1.075 343 V HN 0.522 nan 8.190 nan 0.000 0.482 344 S N -1.448 114.337 115.700 0.141 0.000 2.603 344 S HA 0.268 4.739 4.470 0.001 0.000 0.232 344 S C 0.816 175.462 174.600 0.077 0.000 1.016 344 S CA 0.401 58.667 58.200 0.110 0.000 0.976 344 S CB 0.261 63.540 63.200 0.132 0.000 0.921 344 S HN 0.542 nan 8.310 nan 0.000 0.516 345 S N 3.945 119.689 115.700 0.074 0.000 2.533 345 S HA 0.267 4.738 4.470 0.001 0.000 0.282 345 S C -1.615 172.923 174.600 -0.102 0.000 1.304 345 S CA -0.952 57.229 58.200 -0.033 0.000 1.063 345 S CB 0.842 63.909 63.200 -0.222 0.000 0.881 345 S HN 0.290 nan 8.310 nan 0.000 0.493 346 P HA 0.171 nan 4.420 nan 0.000 0.262 346 P C -0.300 176.927 177.300 -0.122 0.000 1.304 346 P CA 0.097 63.146 63.100 -0.086 0.000 0.859 346 P CB -0.281 31.388 31.700 -0.053 0.000 1.310 347 N N -0.881 117.703 118.700 -0.193 0.000 2.203 347 N HA 0.081 4.822 4.740 0.001 0.000 0.207 347 N C -0.380 174.974 175.510 -0.260 0.000 1.130 347 N CA 0.111 53.041 53.050 -0.200 0.000 0.861 347 N CB 0.425 38.799 38.487 -0.188 0.000 1.005 347 N HN -0.115 nan 8.380 nan 0.000 0.507 348 T N 2.258 116.626 114.554 -0.310 0.000 2.991 348 T HA 0.267 4.618 4.350 0.001 0.000 0.347 348 T C -2.670 171.942 174.700 -0.147 0.000 1.122 348 T CA -1.414 60.518 62.100 -0.281 0.000 1.062 348 T CB 1.481 70.064 68.868 -0.474 0.000 1.043 348 T HN -0.149 nan 8.240 nan 0.000 0.491 349 P HA 0.057 nan 4.420 nan 0.000 0.257 349 P C 1.170 178.449 177.300 -0.035 0.000 1.153 349 P CA 1.443 64.510 63.100 -0.054 0.000 0.762 349 P CB 0.083 31.759 31.700 -0.039 0.000 0.743 350 G N 2.442 111.227 108.800 -0.025 0.000 2.267 350 G HA2 -0.368 3.593 3.960 0.001 0.000 0.257 350 G HA3 -0.368 3.593 3.960 0.001 0.000 0.257 350 G C 0.793 175.694 174.900 0.002 0.000 0.998 350 G CA 0.330 45.425 45.100 -0.008 0.000 0.620 350 G HN 0.561 nan 8.290 nan 0.000 0.529 351 L N 1.034 122.251 121.223 -0.009 0.000 2.013 351 L HA 0.094 4.435 4.340 0.001 0.000 0.212 351 L C 2.710 179.599 176.870 0.031 0.000 1.073 351 L CA 3.011 57.861 54.840 0.016 0.000 0.753 351 L CB -0.600 41.450 42.059 -0.014 0.000 0.890 351 L HN 0.419 nan 8.230 nan 0.000 0.432 352 R N -0.393 120.115 120.500 0.014 0.000 2.241 352 R HA -0.135 4.206 4.340 0.001 0.000 0.224 352 R C 1.529 177.848 176.300 0.032 0.000 1.101 352 R CA 0.986 57.103 56.100 0.028 0.000 0.995 352 R CB -0.436 29.872 30.300 0.013 0.000 0.870 352 R HN 0.496 nan 8.270 nan 0.000 0.463 353 D N 0.289 120.703 120.400 0.025 0.000 2.310 353 D HA -0.091 4.550 4.640 0.001 0.000 0.212 353 D C 0.901 177.222 176.300 0.036 0.000 0.965 353 D CA 0.753 54.769 54.000 0.025 0.000 0.879 353 D CB -0.162 40.649 40.800 0.019 0.000 0.921 353 D HN 0.193 nan 8.370 nan 0.000 0.510 354 N N 0.826 119.553 118.700 0.046 0.000 2.575 354 N HA -0.056 4.685 4.740 0.001 0.000 0.192 354 N C 1.123 176.670 175.510 0.061 0.000 1.200 354 N CA 0.251 53.334 53.050 0.055 0.000 0.897 354 N CB 0.230 38.757 38.487 0.067 0.000 0.990 354 N HN 0.444 nan 8.380 nan 0.000 0.449 355 Q N 0.283 120.118 119.800 0.060 0.000 2.392 355 Q HA 0.083 4.424 4.340 0.001 0.000 0.203 355 Q C -0.267 175.767 176.000 0.058 0.000 0.917 355 Q CA 0.087 55.931 55.803 0.069 0.000 0.939 355 Q CB 0.384 29.168 28.738 0.077 0.000 1.063 355 Q HN 0.392 nan 8.270 nan 0.000 0.516 356 E N 0.596 120.822 120.200 0.044 0.000 2.417 356 E HA 0.002 4.353 4.350 0.001 0.000 0.261 356 E C 0.788 177.410 176.600 0.036 0.000 1.000 356 E CA -0.046 56.375 56.400 0.034 0.000 0.919 356 E CB 0.854 30.570 29.700 0.027 0.000 0.955 356 E HN 0.239 nan 8.360 nan 0.000 0.455 357 A N 4.449 127.288 122.820 0.032 0.000 1.909 357 A HA -0.301 4.020 4.320 0.001 0.000 0.221 357 A C 2.128 179.729 177.584 0.029 0.000 1.223 357 A CA 2.395 54.451 52.037 0.031 0.000 0.658 357 A CB -1.389 17.623 19.000 0.021 0.000 0.831 357 A HN 0.842 nan 8.150 nan 0.000 0.462 358 G N -0.776 108.039 108.800 0.024 0.000 2.459 358 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 358 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 358 G C 1.695 176.612 174.900 0.028 0.000 1.183 358 G CA 1.305 46.419 45.100 0.023 0.000 0.776 358 G HN 0.622 nan 8.290 nan 0.000 0.552 359 K N -0.409 120.010 120.400 0.031 0.000 2.025 359 K HA 0.048 4.369 4.320 0.001 0.000 0.207 359 K C 2.377 179.003 176.600 0.043 0.000 1.049 359 K CA 0.910 57.219 56.287 0.036 0.000 0.933 359 K CB -0.373 32.149 32.500 0.037 0.000 0.714 359 K HN 0.231 nan 8.250 nan 0.000 0.438 360 L N 2.166 123.417 121.223 0.047 0.000 2.079 360 L HA -0.206 4.134 4.340 0.001 0.000 0.210 360 L C 2.201 179.101 176.870 0.050 0.000 1.081 360 L CA 1.812 56.684 54.840 0.055 0.000 0.752 360 L CB -0.324 41.772 42.059 0.061 0.000 0.896 360 L HN 0.060 nan 8.230 nan 0.000 0.433 361 K N -0.659 119.767 120.400 0.042 0.000 2.026 361 K HA -0.255 4.066 4.320 0.001 0.000 0.208 361 K C 2.094 178.716 176.600 0.037 0.000 1.048 361 K CA 1.711 58.021 56.287 0.037 0.000 0.929 361 K CB -0.229 32.289 32.500 0.030 0.000 0.713 361 K HN 0.439 nan 8.250 nan 0.000 0.439 362 N N 0.781 119.503 118.700 0.036 0.000 2.084 362 N HA -0.150 4.591 4.740 0.001 0.000 0.190 362 N C 1.698 177.232 175.510 0.040 0.000 1.030 362 N CA 1.621 54.691 53.050 0.035 0.000 0.849 362 N CB -0.111 38.396 38.487 0.033 0.000 1.012 362 N HN 0.215 nan 8.380 nan 0.000 0.423 363 I N 0.222 120.820 120.570 0.046 0.000 2.127 363 I HA -0.282 3.889 4.170 0.001 0.000 0.241 363 I C 2.059 178.208 176.117 0.052 0.000 1.075 363 I CA 1.093 62.425 61.300 0.053 0.000 1.334 363 I CB -0.310 37.727 38.000 0.061 0.000 1.040 363 I HN 0.220 nan 8.210 nan 0.000 0.405 364 I N 0.355 120.956 120.570 0.052 0.000 2.163 364 I HA -0.317 3.854 4.170 0.001 0.000 0.243 364 I C 2.463 178.605 176.117 0.041 0.000 1.085 364 I CA 1.532 62.863 61.300 0.051 0.000 1.347 364 I CB -0.313 37.718 38.000 0.053 0.000 1.044 364 I HN 0.211 nan 8.210 nan 0.000 0.408 365 L N -0.230 121.015 121.223 0.037 0.000 2.046 365 L HA -0.201 4.140 4.340 0.001 0.000 0.208 365 L C 2.694 179.583 176.870 0.032 0.000 1.077 365 L CA 1.214 56.072 54.840 0.031 0.000 0.747 365 L CB -0.595 41.481 42.059 0.028 0.000 0.896 365 L HN 0.191 nan 8.230 nan 0.000 0.432 366 S N -0.426 115.295 115.700 0.036 0.000 2.370 366 S HA -0.157 4.314 4.470 0.001 0.000 0.226 366 S C 2.045 176.668 174.600 0.038 0.000 1.033 366 S CA 1.282 59.504 58.200 0.038 0.000 1.011 366 S CB -0.270 62.955 63.200 0.042 0.000 0.852 366 S HN 0.165 nan 8.310 nan 0.000 0.457 367 V N 1.998 121.936 119.914 0.040 0.000 2.295 367 V HA -0.210 3.910 4.120 0.001 0.000 0.246 367 V C 2.255 178.365 176.094 0.026 0.000 1.049 367 V CA 1.706 64.029 62.300 0.037 0.000 1.024 367 V CB -0.578 31.269 31.823 0.041 0.000 0.648 367 V HN 0.435 nan 8.190 nan 0.000 0.447 368 K N -0.028 120.385 120.400 0.022 0.000 2.026 368 K HA -0.202 4.119 4.320 0.001 0.000 0.208 368 K C 2.137 178.749 176.600 0.019 0.000 1.048 368 K CA 1.848 58.142 56.287 0.012 0.000 0.929 368 K CB -0.244 32.264 32.500 0.012 0.000 0.713 368 K HN 0.578 nan 8.250 nan 0.000 0.439 369 E N 0.758 120.973 120.200 0.025 0.000 2.051 369 E HA -0.229 4.121 4.350 0.001 0.000 0.192 369 E C 2.062 178.683 176.600 0.035 0.000 0.991 369 E CA 1.142 57.559 56.400 0.028 0.000 0.799 369 E CB -0.019 29.698 29.700 0.028 0.000 0.748 369 E HN 0.207 nan 8.360 nan 0.000 0.449 370 E N 1.308 121.530 120.200 0.036 0.000 2.118 370 E HA -0.171 4.179 4.350 0.001 0.000 0.195 370 E C 1.793 178.425 176.600 0.052 0.000 0.992 370 E CA 1.058 57.482 56.400 0.040 0.000 0.804 370 E CB -0.186 29.538 29.700 0.040 0.000 0.741 370 E HN 0.291 nan 8.360 nan 0.000 0.458 371 I N 0.644 121.246 120.570 0.052 0.000 2.315 371 I HA -0.208 3.962 4.170 0.001 0.000 0.248 371 I C 1.519 177.712 176.117 0.127 0.000 1.117 371 I CA 1.171 62.520 61.300 0.082 0.000 1.404 371 I CB -0.251 37.760 38.000 0.017 0.000 1.071 371 I HN 0.091 nan 8.210 nan 0.000 0.419 372 D N 0.840 121.288 120.400 0.079 0.000 2.149 372 D HA -0.124 4.517 4.640 0.001 0.000 0.201 372 D C 1.762 178.110 176.300 0.080 0.000 0.972 372 D CA 0.995 55.047 54.000 0.086 0.000 0.835 372 D CB -0.412 40.417 40.800 0.049 0.000 0.966 372 D HN 0.285 nan 8.370 nan 0.000 0.476 373 N N 0.634 119.368 118.700 0.057 0.000 2.381 373 N HA -0.088 4.653 4.740 0.001 0.000 0.182 373 N C 1.800 177.327 175.510 0.027 0.000 1.025 373 N CA 0.146 53.218 53.050 0.037 0.000 0.888 373 N CB -0.117 38.387 38.487 0.029 0.000 0.965 373 N HN 0.186 nan 8.380 nan 0.000 0.438 374 L N 1.244 122.497 121.223 0.049 0.000 2.095 374 L HA 0.073 4.413 4.340 0.001 0.000 0.204 374 L C 1.158 177.993 176.870 -0.057 0.000 1.080 374 L CA 1.182 56.026 54.840 0.008 0.000 0.759 374 L CB -0.503 41.594 42.059 0.063 0.000 0.914 374 L HN 0.115 nan 8.230 nan 0.000 0.439 415 L N 1.346 121.838 121.223 -1.218 0.000 1.951 415 L HA -0.037 4.304 4.340 0.001 0.000 0.222 415 L C 0.193 176.591 176.870 -0.787 0.000 1.078 415 L CA 2.241 56.423 54.840 -1.096 0.000 0.778 415 L CB -0.649 40.673 42.059 -1.228 0.000 0.893 415 L HN 0.322 nan 8.230 nan 0.000 0.436 416 W N -0.759 120.423 121.300 -0.197 0.000 2.357 416 W HA 0.202 4.863 4.660 0.000 0.000 0.317 416 W C -0.188 176.371 176.519 0.067 0.000 1.101 416 W CA -0.754 56.534 57.345 -0.095 0.000 1.380 416 W CB 0.183 29.579 29.460 -0.106 0.000 1.266 416 W HN -0.031 nan 8.180 nan 0.000 0.419 417 F N 6.973 126.962 119.950 0.066 0.000 2.660 417 F HA 0.146 4.673 4.527 0.001 0.000 0.342 417 F C 0.062 175.992 175.800 0.217 0.000 1.195 417 F CA -1.190 56.901 58.000 0.152 0.000 1.300 417 F CB -1.309 37.845 39.000 0.256 0.000 1.616 417 F HN 0.345 nan 8.300 nan 0.000 0.592 418 N N -1.695 117.136 118.700 0.218 0.000 3.379 418 N HA 0.329 5.069 4.740 0.001 0.000 0.350 418 N C 0.602 176.153 175.510 0.068 0.000 1.553 418 N CA -0.305 52.798 53.050 0.088 0.000 0.712 418 N CB 0.123 38.664 38.487 0.090 0.000 1.880 418 N HN -0.160 nan 8.380 nan 0.000 0.648 419 T N -0.820 113.761 114.554 0.045 0.000 2.852 419 T HA 0.012 4.363 4.350 0.001 0.000 0.256 419 T C 1.357 176.061 174.700 0.007 0.000 1.038 419 T CA 1.711 63.832 62.100 0.035 0.000 1.141 419 T CB -0.647 68.244 68.868 0.039 0.000 0.869 419 T HN 0.601 nan 8.240 nan 0.000 0.439 420 T N 1.583 116.118 114.554 -0.031 0.000 2.915 420 T HA -0.037 4.314 4.350 0.001 0.000 0.269 420 T C 0.816 175.479 174.700 -0.061 0.000 1.071 420 T CA 0.705 62.762 62.100 -0.072 0.000 1.132 420 T CB -0.101 68.689 68.868 -0.130 0.000 0.878 420 T HN 0.216 nan 8.240 nan 0.000 0.479 421 K N 0.182 120.586 120.400 0.005 0.000 3.341 421 K HA -0.126 4.195 4.320 0.001 0.000 0.305 421 K C -0.173 176.436 176.600 0.016 0.000 1.270 421 K CA 1.054 57.387 56.287 0.077 0.000 0.897 421 K CB -1.584 30.942 32.500 0.044 0.000 1.264 421 K HN 0.458 nan 8.250 nan 0.000 0.468 422 K N 0.836 121.097 120.400 -0.230 0.000 2.395 422 K HA 0.325 4.645 4.320 0.001 0.000 0.245 422 K C 0.051 175.892 176.600 -1.266 0.000 1.017 422 K CA -1.111 54.834 56.287 -0.570 0.000 0.852 422 K CB 1.854 34.118 32.500 -0.392 0.000 1.311 422 K HN 0.122 nan 8.250 nan 0.000 0.452 423 K N 1.487 120.890 120.400 -1.661 0.000 2.414 423 K HA 0.147 4.468 4.320 0.001 0.000 0.272 423 K C -2.300 173.740 176.600 -0.934 0.000 0.993 423 K CA -1.126 53.960 56.287 -2.002 0.000 0.964 423 K CB -0.064 31.735 32.500 -1.169 0.000 0.925 423 K HN 0.207 nan 8.250 nan 0.000 0.487 424 P HA -0.012 nan 4.420 nan 0.000 0.268 424 P C -0.129 176.992 177.300 -0.298 0.000 1.204 424 P CA -0.005 62.876 63.100 -0.365 0.000 0.768 424 P CB 0.602 32.158 31.700 -0.240 0.000 0.842 425 L N 2.609 123.664 121.223 -0.280 0.000 2.474 425 L HA 0.242 4.583 4.340 0.001 0.000 0.259 425 L C 0.572 177.214 176.870 -0.379 0.000 1.232 425 L CA -0.566 54.089 54.840 -0.308 0.000 0.821 425 L CB 0.227 42.070 42.059 -0.359 0.000 1.108 425 L HN 0.160 nan 8.230 nan 0.000 0.495 426 V N 1.051 120.800 119.914 -0.274 0.000 2.448 426 V HA 0.452 4.572 4.120 0.001 0.000 0.295 426 V C -0.560 175.561 176.094 0.044 0.000 1.025 426 V CA -0.450 61.760 62.300 -0.150 0.000 0.859 426 V CB 1.409 33.218 31.823 -0.023 0.000 0.988 426 V HN 0.317 nan 8.190 nan 0.000 0.431 427 F N 3.181 123.148 119.950 0.030 0.000 2.579 427 F HA 0.765 5.292 4.527 0.001 0.000 0.324 427 F C 0.025 175.845 175.800 0.033 0.000 1.058 427 F CA -1.534 56.458 58.000 -0.014 0.000 0.944 427 F CB 1.996 40.939 39.000 -0.096 0.000 1.245 427 F HN 0.268 nan 8.300 nan 0.000 0.477 428 V N 2.104 122.152 119.914 0.224 0.000 2.656 428 V HA 0.523 4.644 4.120 0.001 0.000 0.307 428 V C -1.062 175.103 176.094 0.119 0.000 1.051 428 V CA -0.803 61.589 62.300 0.153 0.000 0.893 428 V CB 1.871 33.762 31.823 0.112 0.000 0.999 428 V HN 0.759 nan 8.190 nan 0.000 0.426 429 K N 6.308 126.788 120.400 0.133 0.000 2.240 429 K HA 0.654 4.975 4.320 0.001 0.000 0.271 429 K C -1.280 175.395 176.600 0.125 0.000 1.018 429 K CA -0.548 55.808 56.287 0.116 0.000 0.874 429 K CB 1.092 33.679 32.500 0.145 0.000 1.098 429 K HN 0.731 nan 8.250 nan 0.000 0.458 430 L N 3.009 124.305 121.223 0.121 0.000 2.334 430 L HA 0.590 4.931 4.340 0.001 0.000 0.272 430 L C 0.066 177.104 176.870 0.281 0.000 1.020 430 L CA -1.184 53.780 54.840 0.207 0.000 0.812 430 L CB 1.831 44.047 42.059 0.263 0.000 1.264 430 L HN 0.698 nan 8.230 nan 0.000 0.439 431 A N 2.863 125.830 122.820 0.245 0.000 2.340 431 A HA 0.499 4.820 4.320 0.001 0.000 0.268 431 A C -1.762 175.924 177.584 0.170 0.000 1.100 431 A CA -1.230 50.911 52.037 0.175 0.000 0.803 431 A CB 0.202 19.251 19.000 0.083 0.000 1.043 431 A HN 0.623 nan 8.150 nan 0.000 0.488 432 P HA 0.016 nan 4.420 nan 0.000 0.245 432 P C -0.408 176.699 177.300 -0.321 0.000 1.206 432 P CA 0.521 63.483 63.100 -0.230 0.000 0.781 432 P CB 0.216 31.932 31.700 0.026 0.000 0.994 433 D N 1.058 121.365 120.400 -0.155 0.000 3.057 433 D HA 0.248 4.888 4.640 0.001 0.000 0.246 433 D C 0.315 176.542 176.300 -0.121 0.000 1.238 433 D CA 0.247 54.175 54.000 -0.120 0.000 0.949 433 D CB 0.055 40.822 40.800 -0.056 0.000 1.086 433 D HN 0.261 nan 8.370 nan 0.000 0.487 434 L N 0.994 122.098 121.223 -0.199 0.000 2.354 434 L HA 0.337 4.678 4.340 0.001 0.000 0.264 434 L C 0.350 177.149 176.870 -0.119 0.000 1.008 434 L CA -1.307 53.454 54.840 -0.132 0.000 0.819 434 L CB 1.750 43.736 42.059 -0.121 0.000 1.339 434 L HN -0.028 nan 8.230 nan 0.000 0.420 435 N N 0.267 118.933 118.700 -0.056 0.000 2.463 435 N HA 0.137 4.877 4.740 0.001 0.000 0.270 435 N C 0.389 175.896 175.510 -0.005 0.000 1.205 435 N CA -0.660 52.370 53.050 -0.033 0.000 0.974 435 N CB 0.550 39.024 38.487 -0.021 0.000 1.197 435 N HN 0.423 nan 8.380 nan 0.000 0.504 436 Q N -0.071 119.742 119.800 0.021 0.000 2.077 436 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 436 Q C 1.394 177.383 176.000 -0.018 0.000 0.989 436 Q CA 1.841 57.681 55.803 0.062 0.000 0.853 436 Q CB -0.580 28.203 28.738 0.075 0.000 0.907 436 Q HN 0.867 nan 8.270 nan 0.000 0.418 437 E N 1.210 121.390 120.200 -0.033 0.000 2.038 437 E HA -0.204 4.147 4.350 0.001 0.000 0.195 437 E C 1.961 178.534 176.600 -0.044 0.000 1.000 437 E CA 1.792 58.158 56.400 -0.056 0.000 0.803 437 E CB -0.156 29.523 29.700 -0.035 0.000 0.750 437 E HN 0.431 nan 8.360 nan 0.000 0.448 438 Q N 0.017 119.809 119.800 -0.013 0.000 2.096 438 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 438 Q C 2.301 178.327 176.000 0.043 0.000 0.982 438 Q CA 1.864 57.673 55.803 0.010 0.000 0.850 438 Q CB -0.206 28.539 28.738 0.012 0.000 0.901 438 Q HN 0.246 nan 8.270 nan 0.000 0.422 439 K N 0.873 121.319 120.400 0.076 0.000 2.057 439 K HA -0.143 4.178 4.320 0.001 0.000 0.207 439 K C 2.044 178.710 176.600 0.109 0.000 1.049 439 K CA 1.181 57.590 56.287 0.203 0.000 0.931 439 K CB -0.042 32.690 32.500 0.388 0.000 0.714 439 K HN 0.088 nan 8.250 nan 0.000 0.440 440 K N 1.070 121.386 120.400 -0.140 0.000 2.057 440 K HA -0.154 4.167 4.320 0.001 0.000 0.207 440 K C 2.056 178.591 176.600 -0.108 0.000 1.049 440 K CA 1.450 57.550 56.287 -0.311 0.000 0.931 440 K CB -0.005 32.222 32.500 -0.456 0.000 0.714 440 K HN 0.222 nan 8.250 nan 0.000 0.440 441 E N 0.740 120.905 120.200 -0.058 0.000 2.077 441 E HA -0.166 4.185 4.350 0.001 0.000 0.193 441 E C 2.074 178.683 176.600 0.015 0.000 0.989 441 E CA 1.010 57.398 56.400 -0.020 0.000 0.800 441 E CB -0.110 29.584 29.700 -0.010 0.000 0.746 441 E HN 0.278 nan 8.360 nan 0.000 0.452 442 I N 1.235 121.832 120.570 0.045 0.000 2.179 442 I HA -0.273 3.898 4.170 0.001 0.000 0.242 442 I C 2.616 178.778 176.117 0.074 0.000 1.088 442 I CA 0.913 62.257 61.300 0.074 0.000 1.357 442 I CB -0.386 37.686 38.000 0.119 0.000 1.051 442 I HN 0.080 nan 8.210 nan 0.000 0.409 443 A N 0.571 123.445 122.820 0.091 0.000 1.917 443 A HA -0.273 4.047 4.320 0.001 0.000 0.219 443 A C 1.965 179.580 177.584 0.052 0.000 1.182 443 A CA 2.243 54.339 52.037 0.097 0.000 0.633 443 A CB -0.628 18.467 19.000 0.159 0.000 0.819 443 A HN 0.385 nan 8.150 nan 0.000 0.448 444 D N -0.444 119.971 120.400 0.026 0.000 2.144 444 D HA -0.078 4.562 4.640 0.001 0.000 0.200 444 D C 2.105 178.417 176.300 0.020 0.000 0.978 444 D CA 1.366 55.374 54.000 0.014 0.000 0.833 444 D CB -0.358 40.441 40.800 -0.003 0.000 0.961 444 D HN 0.237 nan 8.370 nan 0.000 0.470 445 V N 1.514 121.445 119.914 0.027 0.000 2.343 445 V HA -0.217 3.904 4.120 0.001 0.000 0.247 445 V C 2.656 178.771 176.094 0.034 0.000 1.051 445 V CA 1.108 63.426 62.300 0.030 0.000 1.036 445 V CB -0.495 31.350 31.823 0.037 0.000 0.654 445 V HN 0.207 nan 8.190 nan 0.000 0.451 446 L N -0.851 120.396 121.223 0.040 0.000 2.127 446 L HA -0.193 4.147 4.340 0.001 0.000 0.211 446 L C 2.375 179.263 176.870 0.030 0.000 1.089 446 L CA 1.443 56.306 54.840 0.040 0.000 0.757 446 L CB -0.611 41.472 42.059 0.041 0.000 0.899 446 L HN 0.314 nan 8.230 nan 0.000 0.434 447 L N -0.586 120.652 121.223 0.025 0.000 2.095 447 L HA -0.127 4.214 4.340 0.001 0.000 0.204 447 L C 2.556 179.435 176.870 0.015 0.000 1.080 447 L CA 1.023 55.872 54.840 0.016 0.000 0.759 447 L CB -0.335 41.731 42.059 0.011 0.000 0.914 447 L HN 0.253 nan 8.230 nan 0.000 0.439 448 E N -0.182 120.028 120.200 0.016 0.000 2.051 448 E HA -0.205 4.146 4.350 0.001 0.000 0.192 448 E C 1.956 178.567 176.600 0.018 0.000 0.991 448 E CA 1.894 58.303 56.400 0.015 0.000 0.799 448 E CB -0.212 29.497 29.700 0.015 0.000 0.748 448 E HN 0.512 nan 8.360 nan 0.000 0.449 449 T N -0.944 113.624 114.554 0.023 0.000 3.160 449 T HA -0.077 4.274 4.350 0.001 0.000 0.257 449 T C 0.783 175.499 174.700 0.025 0.000 1.147 449 T CA 0.579 62.695 62.100 0.026 0.000 1.064 449 T CB -0.265 68.622 68.868 0.033 0.000 0.949 449 T HN 0.130 nan 8.240 nan 0.000 0.526 450 N N 0.488 119.202 118.700 0.023 0.000 2.714 450 N HA -0.175 4.566 4.740 0.001 0.000 0.252 450 N C -0.317 175.213 175.510 0.032 0.000 1.014 450 N CA 0.240 53.304 53.050 0.022 0.000 0.735 450 N CB -2.127 36.370 38.487 0.016 0.000 0.924 450 N HN 0.836 nan 8.380 nan 0.000 0.540 451 I N 0.022 120.618 120.570 0.043 0.000 2.692 451 I HA -0.055 4.116 4.170 0.001 0.000 0.284 451 I C 1.233 177.403 176.117 0.088 0.000 1.159 451 I CA 0.073 61.414 61.300 0.068 0.000 1.423 451 I CB 0.441 38.488 38.000 0.078 0.000 1.380 451 I HN 0.253 nan 8.210 nan 0.000 0.580 452 D N 5.539 126.020 120.400 0.136 0.000 2.219 452 D HA 0.049 4.690 4.640 0.001 0.000 0.205 452 D C 0.539 176.984 176.300 0.242 0.000 0.970 452 D CA 0.857 54.972 54.000 0.192 0.000 0.851 452 D CB 0.262 41.179 40.800 0.195 0.000 0.943 452 D HN 0.723 nan 8.370 nan 0.000 0.488 453 G N 0.174 109.120 108.800 0.244 0.000 2.466 453 G HA2 0.480 4.441 3.960 0.001 0.000 0.291 453 G HA3 0.480 4.441 3.960 0.001 0.000 0.291 453 G C -1.482 173.319 174.900 -0.165 0.000 1.460 453 G CA -0.785 44.215 45.100 -0.168 0.000 0.791 453 G HN 0.028 nan 8.290 nan 0.000 0.505 454 M N 0.221 119.644 119.600 -0.295 0.000 2.263 454 M HA 0.646 5.127 4.480 0.001 0.000 0.295 454 M C -1.360 174.782 176.300 -0.263 0.000 1.028 454 M CA -0.838 54.349 55.300 -0.188 0.000 0.921 454 M CB 2.086 34.607 32.600 -0.131 0.000 1.601 454 M HN 0.298 nan 8.290 nan 0.000 0.440 455 I N 4.976 125.444 120.570 -0.170 0.000 2.308 455 I HA 0.221 4.392 4.170 0.001 0.000 0.293 455 I C -0.247 175.795 176.117 -0.125 0.000 1.078 455 I CA -0.581 60.635 61.300 -0.140 0.000 1.292 455 I CB 0.438 38.433 38.000 -0.009 0.000 1.423 455 I HN 0.610 nan 8.210 nan 0.000 0.493 456 I N 5.689 126.143 120.570 -0.193 0.000 2.379 456 I HA 0.076 4.247 4.170 0.001 0.000 0.290 456 I C 0.753 176.819 176.117 -0.084 0.000 1.063 456 I CA 0.446 61.588 61.300 -0.264 0.000 1.351 456 I CB 0.147 37.900 38.000 -0.411 0.000 1.410 456 I HN 0.737 nan 8.210 nan 0.000 0.505 457 S N 4.876 120.601 115.700 0.043 0.000 2.881 457 S HA -0.149 4.322 4.470 0.001 0.000 0.852 457 S C -0.140 174.538 174.600 0.131 0.000 0.877 457 S CA -0.093 58.231 58.200 0.206 0.000 1.464 457 S CB -0.303 63.038 63.200 0.234 0.000 1.049 457 S HN 0.869 nan 8.310 nan 0.000 0.322 458 N N 1.575 120.360 118.700 0.142 0.000 2.620 458 N HA 0.594 5.335 4.740 0.001 0.000 0.307 458 N C 0.520 176.078 175.510 0.080 0.000 1.316 458 N CA 0.429 53.540 53.050 0.101 0.000 0.931 458 N CB 0.825 39.376 38.487 0.107 0.000 1.116 458 N HN 0.932 nan 8.380 nan 0.000 0.573 459 T N -2.055 112.525 114.554 0.043 0.000 2.813 459 T HA 0.205 4.556 4.350 0.001 0.000 0.297 459 T C 0.524 175.244 174.700 0.033 0.000 1.036 459 T CA -0.366 61.750 62.100 0.026 0.000 1.044 459 T CB 0.645 69.504 68.868 -0.015 0.000 0.993 459 T HN 0.417 nan 8.240 nan 0.000 0.535 460 T N -0.614 113.959 114.554 0.032 0.000 2.940 460 T HA 0.481 4.832 4.350 0.001 0.000 0.288 460 T C 0.762 175.470 174.700 0.013 0.000 1.033 460 T CA -0.644 61.470 62.100 0.024 0.000 1.033 460 T CB 1.283 70.169 68.868 0.030 0.000 1.079 460 T HN 0.718 nan 8.240 nan 0.000 0.496 461 T N 2.208 116.764 114.554 0.002 0.000 3.044 461 T HA 0.068 4.419 4.350 0.001 0.000 0.260 461 T C 1.509 176.210 174.700 0.003 0.000 1.019 461 T CA -0.086 62.013 62.100 -0.002 0.000 0.921 461 T CB 0.184 69.044 68.868 -0.013 0.000 1.053 461 T HN 0.767 nan 8.240 nan 0.000 0.533 462 Q N 0.977 120.779 119.800 0.003 0.000 2.322 462 Q HA 0.260 4.601 4.340 0.001 0.000 0.203 462 Q C 0.170 176.179 176.000 0.014 0.000 0.923 462 Q CA 0.186 55.990 55.803 0.002 0.000 0.949 462 Q CB -0.268 28.463 28.738 -0.010 0.000 1.039 462 Q HN 0.436 nan 8.270 nan 0.000 0.496 463 I N 1.834 122.423 120.570 0.031 0.000 2.336 463 I HA 0.229 4.400 4.170 0.001 0.000 0.292 463 I C -0.067 176.083 176.117 0.056 0.000 0.991 463 I CA -0.635 60.693 61.300 0.046 0.000 1.227 463 I CB 1.256 39.301 38.000 0.074 0.000 1.366 463 I HN 0.197 nan 8.210 nan 0.000 0.466 464 N N 4.238 122.961 118.700 0.039 0.000 2.217 464 N HA -0.005 4.736 4.740 0.001 0.000 0.239 464 N C 0.032 175.553 175.510 0.019 0.000 1.330 464 N CA 0.034 53.107 53.050 0.037 0.000 0.838 464 N CB 0.602 39.102 38.487 0.021 0.000 1.287 464 N HN 0.654 nan 8.380 nan 0.000 0.498 465 D N 0.203 120.608 120.400 0.009 0.000 2.340 465 D HA 0.074 4.715 4.640 0.001 0.000 0.217 465 D C 0.374 176.648 176.300 -0.044 0.000 1.081 465 D CA -0.092 53.898 54.000 -0.017 0.000 0.842 465 D CB 0.526 41.314 40.800 -0.020 0.000 0.934 465 D HN 0.206 nan 8.370 nan 0.000 0.511 466 I N 1.460 122.005 120.570 -0.043 0.000 2.297 466 I HA 0.102 4.273 4.170 0.001 0.000 0.291 466 I C 1.329 177.366 176.117 -0.133 0.000 1.033 466 I CA -0.681 60.531 61.300 -0.146 0.000 1.253 466 I CB 1.355 39.208 38.000 -0.245 0.000 1.396 466 I HN -0.303 nan 8.210 nan 0.000 0.476 467 K N 2.918 123.231 120.400 -0.144 0.000 1.987 467 K HA -0.197 4.124 4.320 0.001 0.000 0.216 467 K C 2.003 178.547 176.600 -0.093 0.000 1.051 467 K CA 2.041 58.267 56.287 -0.101 0.000 0.942 467 K CB -0.290 32.152 32.500 -0.098 0.000 0.722 467 K HN 0.734 nan 8.250 nan 0.000 0.444 468 S N 0.420 116.020 115.700 -0.166 0.000 2.537 468 S HA -0.084 4.386 4.470 0.001 0.000 0.240 468 S C 1.424 176.108 174.600 0.140 0.000 0.981 468 S CA 0.803 58.952 58.200 -0.085 0.000 0.948 468 S CB -0.532 62.590 63.200 -0.130 0.000 0.759 468 S HN 0.288 nan 8.310 nan 0.000 0.531 469 F N 1.070 120.980 119.950 -0.068 0.000 2.678 469 F HA 0.303 4.831 4.527 0.001 0.000 0.305 469 F C 2.057 177.808 175.800 -0.082 0.000 1.090 469 F CA -0.663 57.288 58.000 -0.081 0.000 1.272 469 F CB 0.164 39.148 39.000 -0.027 0.000 1.060 469 F HN 0.240 nan 8.300 nan 0.000 0.576 470 E N 1.350 121.608 120.200 0.097 0.000 2.085 470 E HA -0.229 4.122 4.350 0.001 0.000 0.194 470 E C 1.421 178.021 176.600 0.000 0.000 0.994 470 E CA 1.439 57.859 56.400 0.034 0.000 0.801 470 E CB -0.272 29.431 29.700 0.004 0.000 0.743 470 E HN 0.429 nan 8.360 nan 0.000 0.453 471 N N 0.751 119.433 118.700 -0.030 0.000 2.314 471 N HA -0.017 4.724 4.740 0.001 0.000 0.200 471 N C -0.215 175.234 175.510 -0.102 0.000 1.135 471 N CA 0.240 53.254 53.050 -0.060 0.000 0.835 471 N CB 0.387 38.832 38.487 -0.070 0.000 0.989 471 N HN -0.120 nan 8.380 nan 0.000 0.478 472 K N 0.978 121.314 120.400 -0.107 0.000 2.156 472 K HA 0.418 4.738 4.320 0.001 0.000 0.254 472 K C 0.031 176.574 176.600 -0.095 0.000 0.950 472 K CA -0.425 55.763 56.287 -0.166 0.000 0.849 472 K CB 2.252 34.576 32.500 -0.294 0.000 1.100 472 K HN 0.079 nan 8.250 nan 0.000 0.434 473 K N -0.036 120.320 120.400 -0.073 0.000 2.211 473 K HA 0.713 5.034 4.320 0.001 0.000 0.237 473 K C 0.136 176.699 176.600 -0.062 0.000 1.002 473 K CA -0.671 55.585 56.287 -0.052 0.000 0.885 473 K CB 1.442 33.922 32.500 -0.034 0.000 1.136 473 K HN 0.792 nan 8.250 nan 0.000 0.448 474 G N -0.469 108.295 108.800 -0.061 0.000 2.422 474 G HA2 0.069 4.030 3.960 0.001 0.000 0.607 474 G HA3 0.069 4.030 3.960 0.001 0.000 0.607 474 G C -0.705 174.152 174.900 -0.071 0.000 1.270 474 G CA -0.720 44.336 45.100 -0.072 0.000 0.992 474 G HN 0.781 nan 8.290 nan 0.000 0.499 475 G N -1.287 107.468 108.800 -0.076 0.000 2.367 475 G HA2 0.702 4.663 3.960 0.001 0.000 0.314 475 G HA3 0.702 4.663 3.960 0.001 0.000 0.314 475 G C -0.248 174.618 174.900 -0.057 0.000 1.130 475 G CA 0.060 45.128 45.100 -0.053 0.000 0.864 475 G HN 1.308 nan 8.290 nan 0.000 0.486 476 V N 1.414 121.323 119.914 -0.007 0.000 2.509 476 V HA 0.554 4.675 4.120 0.001 0.000 0.284 476 V C 0.311 176.444 176.094 0.065 0.000 1.047 476 V CA -0.288 62.039 62.300 0.044 0.000 0.952 476 V CB 1.372 33.271 31.823 0.127 0.000 0.988 476 V HN 0.790 nan 8.190 nan 0.000 0.469 477 S N 1.844 117.602 115.700 0.097 0.000 2.677 477 S HA 0.980 5.451 4.470 0.001 0.000 0.304 477 S C 0.237 174.974 174.600 0.229 0.000 1.108 477 S CA 0.055 58.322 58.200 0.110 0.000 0.944 477 S CB 1.861 65.074 63.200 0.021 0.000 1.127 477 S HN 1.598 nan 8.310 nan 0.000 0.511 478 G N 0.526 109.487 108.800 0.269 0.000 2.447 478 G HA2 0.247 4.208 3.960 0.001 0.000 0.220 478 G HA3 0.247 4.208 3.960 0.001 0.000 0.220 478 G C 0.677 175.817 174.900 0.401 0.000 1.261 478 G CA 0.036 45.402 45.100 0.443 0.000 1.000 478 G HN 1.201 nan 8.290 nan 0.000 0.515 479 A N -0.569 122.460 122.820 0.350 0.000 1.917 479 A HA -0.043 4.278 4.320 0.001 0.000 0.219 479 A C 2.216 179.860 177.584 0.100 0.000 1.182 479 A CA 2.610 54.741 52.037 0.157 0.000 0.633 479 A CB -0.494 18.415 19.000 -0.152 0.000 0.819 479 A HN 0.706 nan 8.150 nan 0.000 0.448 480 K N -0.778 119.668 120.400 0.077 0.000 2.442 480 K HA -0.030 4.291 4.320 0.001 0.000 0.198 480 K C 1.402 178.050 176.600 0.081 0.000 1.042 480 K CA 0.807 57.130 56.287 0.060 0.000 0.958 480 K CB -0.410 32.124 32.500 0.056 0.000 0.766 480 K HN 0.526 nan 8.250 nan 0.000 0.474 481 L N 0.349 121.639 121.223 0.113 0.000 2.590 481 L HA 0.149 4.490 4.340 0.001 0.000 0.227 481 L C 2.030 178.962 176.870 0.104 0.000 1.099 481 L CA 0.841 55.744 54.840 0.104 0.000 0.872 481 L CB -0.007 42.119 42.059 0.113 0.000 1.088 481 L HN -0.103 nan 8.230 nan 0.000 0.479 482 K N 0.022 120.493 120.400 0.118 0.000 2.001 482 K HA -0.221 4.099 4.320 0.001 0.000 0.214 482 K C 1.489 178.137 176.600 0.080 0.000 1.050 482 K CA 2.274 58.627 56.287 0.109 0.000 0.934 482 K CB -0.108 32.470 32.500 0.131 0.000 0.718 482 K HN 0.366 nan 8.250 nan 0.000 0.443 483 D N 0.571 121.009 120.400 0.064 0.000 2.097 483 D HA -0.161 4.480 4.640 0.001 0.000 0.195 483 D C 2.038 178.372 176.300 0.056 0.000 0.989 483 D CA 1.232 55.262 54.000 0.049 0.000 0.827 483 D CB -0.253 40.568 40.800 0.035 0.000 0.966 483 D HN 0.311 nan 8.370 nan 0.000 0.456 484 I N 1.405 122.010 120.570 0.059 0.000 2.163 484 I HA -0.300 3.871 4.170 0.001 0.000 0.243 484 I C 2.563 178.747 176.117 0.111 0.000 1.085 484 I CA 1.528 62.865 61.300 0.061 0.000 1.347 484 I CB -0.295 37.733 38.000 0.046 0.000 1.044 484 I HN 0.028 nan 8.210 nan 0.000 0.408 485 S N -0.669 115.108 115.700 0.128 0.000 2.406 485 S HA -0.126 4.345 4.470 0.001 0.000 0.228 485 S C 1.957 176.636 174.600 0.132 0.000 1.020 485 S CA 1.438 59.746 58.200 0.180 0.000 0.965 485 S CB -0.775 62.505 63.200 0.135 0.000 0.798 485 S HN 0.346 nan 8.310 nan 0.000 0.488 486 T N 2.327 116.928 114.554 0.079 0.000 2.708 486 T HA -0.055 4.296 4.350 0.001 0.000 0.266 486 T C 1.765 176.492 174.700 0.046 0.000 1.037 486 T CA 1.648 63.770 62.100 0.036 0.000 1.146 486 T CB -0.335 68.549 68.868 0.026 0.000 0.865 486 T HN 0.540 nan 8.240 nan 0.000 0.435 487 K N 0.366 120.808 120.400 0.071 0.000 2.063 487 K HA -0.076 4.245 4.320 0.001 0.000 0.208 487 K C 2.096 178.777 176.600 0.134 0.000 1.048 487 K CA 1.259 57.587 56.287 0.069 0.000 0.928 487 K CB -0.382 32.152 32.500 0.057 0.000 0.713 487 K HN 0.425 nan 8.250 nan 0.000 0.442 488 F N 1.217 121.153 119.950 -0.024 0.000 2.126 488 F HA -0.253 4.275 4.527 0.002 0.000 0.299 488 F C 1.895 177.670 175.800 -0.042 0.000 1.096 488 F CA 0.926 58.913 58.000 -0.021 0.000 1.255 488 F CB 0.029 39.030 39.000 0.002 0.000 0.997 488 F HN 0.027 nan 8.300 nan 0.000 0.479 489 I N -0.453 120.117 120.570 0.001 0.000 2.179 489 I HA -0.378 3.793 4.170 0.001 0.000 0.242 489 I C 2.610 178.682 176.117 -0.075 0.000 1.088 489 I CA 1.146 62.364 61.300 -0.137 0.000 1.357 489 I CB -0.727 37.188 38.000 -0.141 0.000 1.051 489 I HN 0.294 nan 8.210 nan 0.000 0.409 490 C N 0.996 120.273 119.300 -0.038 0.000 2.393 490 C HA -0.196 4.264 4.460 0.001 0.000 0.276 490 C C 2.677 177.626 174.990 -0.068 0.000 1.215 490 C CA 1.208 60.212 59.018 -0.023 0.000 1.743 490 C CB -1.179 26.550 27.740 -0.018 0.000 2.044 490 C HN 0.519 nan 8.230 nan 0.000 0.464 491 E N 0.095 120.210 120.200 -0.143 0.000 2.023 491 E HA -0.231 4.120 4.350 0.001 0.000 0.196 491 E C 2.245 178.490 176.600 -0.593 0.000 1.003 491 E CA 1.281 57.385 56.400 -0.494 0.000 0.809 491 E CB -0.292 29.206 29.700 -0.336 0.000 0.755 491 E HN 0.480 nan 8.360 nan 0.000 0.449 492 M N -0.034 119.455 119.600 -0.185 0.000 2.149 492 M HA -0.167 4.314 4.480 0.001 0.000 0.261 492 M C 2.262 178.568 176.300 0.010 0.000 1.064 492 M CA 1.400 56.680 55.300 -0.034 0.000 1.102 492 M CB -0.989 31.544 32.600 -0.112 0.000 1.369 492 M HN 0.189 nan 8.290 nan 0.000 0.408 493 Y N 1.976 122.189 120.300 -0.145 0.000 2.128 493 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 493 Y C 2.196 178.056 175.900 -0.066 0.000 1.154 493 Y CA 1.652 59.691 58.100 -0.101 0.000 1.149 493 Y CB -0.460 37.940 38.460 -0.100 0.000 0.976 493 Y HN 0.313 nan 8.280 nan 0.000 0.505 494 N N -0.674 117.993 118.700 -0.056 0.000 2.062 494 N HA -0.221 4.520 4.740 0.001 0.000 0.191 494 N C 1.973 177.502 175.510 0.033 0.000 1.042 494 N CA 1.959 54.958 53.050 -0.085 0.000 0.845 494 N CB -1.177 37.256 38.487 -0.089 0.000 1.024 494 N HN 0.537 nan 8.380 nan 0.000 0.424 495 Y N 0.857 121.162 120.300 0.008 0.000 2.365 495 Y HA -0.169 4.382 4.550 0.001 0.000 0.287 495 Y C 1.945 177.835 175.900 -0.018 0.000 1.162 495 Y CA 1.070 59.175 58.100 0.008 0.000 1.260 495 Y CB -0.214 38.271 38.460 0.042 0.000 0.976 495 Y HN 0.225 nan 8.280 nan 0.000 0.548 496 T N -3.811 110.804 114.554 0.103 0.000 3.134 496 T HA 0.094 4.444 4.350 0.001 0.000 0.260 496 T C 0.184 174.847 174.700 -0.062 0.000 1.027 496 T CA -0.206 61.907 62.100 0.022 0.000 0.913 496 T CB -0.322 68.553 68.868 0.012 0.000 1.046 496 T HN 0.299 nan 8.240 nan 0.000 0.553 497 N N 2.788 121.431 118.700 -0.094 0.000 2.721 497 N HA -0.189 4.552 4.740 0.001 0.000 0.249 497 N C -0.118 175.231 175.510 -0.269 0.000 1.072 497 N CA 1.186 54.146 53.050 -0.151 0.000 0.710 497 N CB -1.596 36.843 38.487 -0.079 0.000 0.993 497 N HN 0.752 nan 8.380 nan 0.000 0.547 498 K N -1.753 118.350 120.400 -0.495 0.000 3.020 498 K HA -0.272 4.049 4.320 0.001 0.000 0.266 498 K C 0.646 177.104 176.600 -0.237 0.000 1.067 498 K CA 1.145 57.016 56.287 -0.693 0.000 0.780 498 K CB -0.728 31.294 32.500 -0.796 0.000 1.220 498 K HN 0.375 nan 8.250 nan 0.000 0.483 499 Q N -0.281 119.434 119.800 -0.141 0.000 2.396 499 Q HA 0.224 4.565 4.340 0.001 0.000 0.209 499 Q C 0.645 176.627 176.000 -0.031 0.000 0.906 499 Q CA 0.634 56.397 55.803 -0.066 0.000 0.927 499 Q CB 0.636 29.343 28.738 -0.051 0.000 1.069 499 Q HN 0.498 nan 8.270 nan 0.000 0.523 500 I N 2.753 123.309 120.570 -0.023 0.000 2.354 500 I HA 0.254 4.425 4.170 0.001 0.000 0.286 500 I C -2.294 173.810 176.117 -0.022 0.000 1.007 500 I CA -2.203 59.088 61.300 -0.015 0.000 1.167 500 I CB 1.647 39.639 38.000 -0.014 0.000 1.320 500 I HN -0.244 nan 8.210 nan 0.000 0.458 501 P HA 0.103 nan 4.420 nan 0.000 0.265 501 P C -0.665 176.510 177.300 -0.207 0.000 1.187 501 P CA 0.412 63.447 63.100 -0.109 0.000 0.766 501 P CB 0.542 32.165 31.700 -0.128 0.000 0.820 502 I N 3.528 123.966 120.570 -0.221 0.000 2.474 502 I HA 0.331 4.502 4.170 0.001 0.000 0.294 502 I C -0.135 175.776 176.117 -0.344 0.000 1.005 502 I CA -0.843 60.291 61.300 -0.277 0.000 1.113 502 I CB 1.534 39.403 38.000 -0.219 0.000 1.289 502 I HN 0.113 nan 8.210 nan 0.000 0.436 503 I N 5.461 125.803 120.570 -0.380 0.000 2.330 503 I HA 0.412 4.583 4.170 0.001 0.000 0.289 503 I C 0.442 176.433 176.117 -0.210 0.000 1.001 503 I CA -0.011 61.089 61.300 -0.334 0.000 1.193 503 I CB 1.585 39.365 38.000 -0.366 0.000 1.345 503 I HN 0.556 nan 8.210 nan 0.000 0.461 504 A N 4.470 127.189 122.820 -0.169 0.000 2.354 504 A HA 0.790 5.111 4.320 0.001 0.000 0.269 504 A C 0.036 177.592 177.584 -0.046 0.000 1.109 504 A CA -0.223 51.746 52.037 -0.113 0.000 0.800 504 A CB 0.769 19.702 19.000 -0.112 0.000 1.045 504 A HN 0.607 nan 8.150 nan 0.000 0.489 505 S N 0.585 116.273 115.700 -0.020 0.000 2.603 505 S HA 0.678 5.149 4.470 0.001 0.000 0.274 505 S C -0.591 174.029 174.600 0.034 0.000 1.168 505 S CA 0.364 58.575 58.200 0.017 0.000 0.963 505 S CB 0.990 64.213 63.200 0.038 0.000 1.078 505 S HN 2.593 nan 8.310 nan 0.000 0.477 506 G N 2.147 110.970 108.800 0.037 0.000 2.897 506 G HA2 0.457 4.417 3.960 0.001 0.000 0.392 506 G HA3 0.457 4.417 3.960 0.001 0.000 0.392 506 G C 0.730 175.674 174.900 0.074 0.000 1.263 506 G CA 0.203 45.340 45.100 0.061 0.000 1.185 506 G HN 2.031 nan 8.290 nan 0.000 0.573 507 G N 0.422 109.277 108.800 0.091 0.000 2.225 507 G HA2 -0.229 3.732 3.960 0.001 0.000 0.267 507 G HA3 -0.229 3.732 3.960 0.001 0.000 0.267 507 G C 0.527 175.519 174.900 0.154 0.000 1.024 507 G CA 0.662 45.890 45.100 0.214 0.000 0.784 507 G HN 1.520 nan 8.290 nan 0.000 0.507 508 I N -0.168 120.350 120.570 -0.088 0.000 2.322 508 I HA 0.421 4.592 4.170 0.001 0.000 0.292 508 I C 0.971 176.931 176.117 -0.262 0.000 1.060 508 I CA -0.447 60.833 61.300 -0.035 0.000 1.309 508 I CB 0.461 38.475 38.000 0.023 0.000 1.415 508 I HN 0.020 nan 8.210 nan 0.000 0.492 509 F N 2.557 122.544 119.950 0.062 0.000 2.699 509 F HA 0.089 4.616 4.527 0.001 0.000 0.295 509 F C 1.350 177.148 175.800 -0.003 0.000 1.052 509 F CA -0.159 57.864 58.000 0.038 0.000 1.239 509 F CB 0.230 39.253 39.000 0.039 0.000 1.018 509 F HN 0.445 nan 8.300 nan 0.000 0.627 510 S N -0.748 115.070 115.700 0.196 0.000 2.726 510 S HA 0.614 5.085 4.470 0.001 0.000 0.308 510 S C 1.175 175.829 174.600 0.091 0.000 1.115 510 S CA -0.135 58.126 58.200 0.102 0.000 0.965 510 S CB 1.085 64.347 63.200 0.104 0.000 1.145 510 S HN 0.142 nan 8.310 nan 0.000 0.532 511 G N 0.043 108.887 108.800 0.074 0.000 2.422 511 G HA2 -0.112 3.849 3.960 0.001 0.000 0.218 511 G HA3 -0.112 3.849 3.960 0.001 0.000 0.218 511 G C 1.172 176.147 174.900 0.124 0.000 1.146 511 G CA 0.895 46.069 45.100 0.123 0.000 0.769 511 G HN 0.609 nan 8.290 nan 0.000 0.547 512 L N 1.164 122.447 121.223 0.100 0.000 2.017 512 L HA -0.038 4.303 4.340 0.001 0.000 0.208 512 L C 2.117 179.037 176.870 0.084 0.000 1.073 512 L CA 2.195 57.086 54.840 0.085 0.000 0.745 512 L CB -0.599 41.503 42.059 0.072 0.000 0.894 512 L HN 0.100 nan 8.230 nan 0.000 0.432 513 D N -0.005 120.458 120.400 0.104 0.000 2.123 513 D HA -0.181 4.460 4.640 0.001 0.000 0.196 513 D C 2.190 178.547 176.300 0.094 0.000 0.992 513 D CA 1.604 55.668 54.000 0.107 0.000 0.833 513 D CB -0.291 40.600 40.800 0.153 0.000 0.954 513 D HN 0.512 nan 8.370 nan 0.000 0.455 514 A N 0.686 123.587 122.820 0.136 0.000 1.902 514 A HA -0.131 4.190 4.320 0.001 0.000 0.217 514 A C 2.153 179.746 177.584 0.015 0.000 1.181 514 A CA 0.924 53.037 52.037 0.126 0.000 0.623 514 A CB -0.665 18.531 19.000 0.326 0.000 0.818 514 A HN 0.223 nan 8.150 nan 0.000 0.443 515 L N 0.283 121.521 121.223 0.026 0.000 2.093 515 L HA -0.123 4.218 4.340 0.001 0.000 0.208 515 L C 2.166 179.012 176.870 -0.039 0.000 1.085 515 L CA 2.215 57.038 54.840 -0.029 0.000 0.755 515 L CB -0.632 41.434 42.059 0.011 0.000 0.904 515 L HN 0.530 nan 8.230 nan 0.000 0.435 516 E N -0.802 119.395 120.200 -0.005 0.000 2.110 516 E HA -0.203 4.148 4.350 0.001 0.000 0.193 516 E C 1.961 178.532 176.600 -0.049 0.000 0.988 516 E CA 0.943 57.335 56.400 -0.013 0.000 0.804 516 E CB -0.078 29.629 29.700 0.013 0.000 0.745 516 E HN 0.377 nan 8.360 nan 0.000 0.458 517 K N 0.785 121.153 120.400 -0.053 0.000 2.057 517 K HA -0.080 4.241 4.320 0.001 0.000 0.206 517 K C 2.185 178.689 176.600 -0.161 0.000 1.050 517 K CA 0.847 57.079 56.287 -0.092 0.000 0.935 517 K CB -0.333 32.121 32.500 -0.076 0.000 0.715 517 K HN 0.213 nan 8.250 nan 0.000 0.439 518 I N 1.454 121.924 120.570 -0.167 0.000 2.142 518 I HA -0.257 3.914 4.170 0.001 0.000 0.240 518 I C 2.080 178.056 176.117 -0.235 0.000 1.078 518 I CA 1.381 62.548 61.300 -0.223 0.000 1.343 518 I CB -0.302 37.560 38.000 -0.230 0.000 1.046 518 I HN 0.221 nan 8.210 nan 0.000 0.405 519 E N 0.850 120.947 120.200 -0.171 0.000 2.265 519 E HA -0.159 4.192 4.350 0.001 0.000 0.196 519 E C 2.065 178.571 176.600 -0.157 0.000 0.996 519 E CA 1.009 57.333 56.400 -0.126 0.000 0.832 519 E CB -0.124 29.552 29.700 -0.040 0.000 0.756 519 E HN 0.514 nan 8.360 nan 0.000 0.491 520 A N 0.168 122.873 122.820 -0.193 0.000 2.169 520 A HA 0.220 4.540 4.320 0.001 0.000 0.212 520 A C 1.773 179.078 177.584 -0.465 0.000 1.153 520 A CA 1.033 52.942 52.037 -0.213 0.000 0.756 520 A CB 0.118 19.034 19.000 -0.140 0.000 0.813 520 A HN 0.360 nan 8.150 nan 0.000 0.471 521 G N -2.510 105.895 108.800 -0.659 0.000 2.485 521 G HA2 0.238 4.199 3.960 0.001 0.000 0.181 521 G HA3 0.238 4.199 3.960 0.001 0.000 0.181 521 G C 0.408 174.922 174.900 -0.643 0.000 0.999 521 G CA -0.025 44.326 45.100 -1.248 0.000 0.721 521 G HN 1.323 nan 8.290 nan 0.000 0.486 522 A N 0.591 123.169 122.820 -0.405 0.000 2.462 522 A HA 0.731 5.052 4.320 0.001 0.000 0.243 522 A C 1.382 178.792 177.584 -0.290 0.000 1.076 522 A CA 1.362 53.217 52.037 -0.304 0.000 0.773 522 A CB 1.065 19.917 19.000 -0.247 0.000 1.010 522 A HN 1.056 nan 8.150 nan 0.000 0.493 523 S N 0.211 115.744 115.700 -0.279 0.000 2.497 523 S HA 0.310 4.781 4.470 0.001 0.000 0.218 523 S C 0.357 174.758 174.600 -0.332 0.000 1.023 523 S CA 0.764 58.806 58.200 -0.262 0.000 0.913 523 S CB -0.437 62.635 63.200 -0.213 0.000 0.800 523 S HN 1.513 nan 8.310 nan 0.000 0.505 524 V N -1.489 118.194 119.914 -0.386 0.000 3.188 524 V HA 0.710 4.830 4.120 0.001 0.000 0.305 524 V C -0.992 174.918 176.094 -0.306 0.000 1.232 524 V CA -1.322 60.704 62.300 -0.457 0.000 1.043 524 V CB 1.100 32.454 31.823 -0.782 0.000 1.068 524 V HN 0.125 nan 8.190 nan 0.000 0.439 525 C N 1.400 120.548 119.300 -0.253 0.000 2.561 525 C HA 0.793 5.253 4.460 0.001 0.000 0.319 525 C C -0.342 174.675 174.990 0.044 0.000 1.198 525 C CA -0.362 58.594 59.018 -0.103 0.000 1.665 525 C CB 1.450 29.126 27.740 -0.107 0.000 2.258 525 C HN 0.998 nan 8.230 nan 0.000 0.493 526 Q N 1.497 121.324 119.800 0.045 0.000 2.353 526 Q HA 0.749 5.090 4.340 0.001 0.000 0.268 526 Q C -1.359 174.640 176.000 -0.003 0.000 1.045 526 Q CA -0.408 55.389 55.803 -0.011 0.000 0.811 526 Q CB 2.157 30.905 28.738 0.017 0.000 1.305 526 Q HN 0.589 nan 8.270 nan 0.000 0.447 527 L N 1.378 122.555 121.223 -0.077 0.000 2.333 527 L HA 0.530 4.871 4.340 0.001 0.000 0.269 527 L C -0.491 176.283 176.870 -0.160 0.000 1.010 527 L CA -0.462 54.319 54.840 -0.098 0.000 0.818 527 L CB 1.290 43.311 42.059 -0.063 0.000 1.306 527 L HN 0.801 nan 8.230 nan 0.000 0.430 528 Y N -0.054 120.126 120.300 -0.200 0.000 3.309 528 Y HA -0.045 4.506 4.550 0.001 0.000 0.164 528 Y C 2.149 178.001 175.900 -0.080 0.000 0.908 528 Y CA 0.527 58.553 58.100 -0.124 0.000 1.843 528 Y CB 0.465 38.925 38.460 -0.001 0.000 1.407 528 Y HN 0.523 nan 8.280 nan 0.000 0.308 529 S N 0.118 116.019 115.700 0.335 0.000 2.387 529 S HA -0.304 4.166 4.470 0.001 0.000 0.230 529 S C 1.906 176.638 174.600 0.218 0.000 1.035 529 S CA 1.494 59.888 58.200 0.323 0.000 1.014 529 S CB -0.897 62.560 63.200 0.427 0.000 0.836 529 S HN 0.708 nan 8.310 nan 0.000 0.466 530 C N 1.161 120.336 119.300 -0.209 0.000 2.413 530 C HA -0.039 4.421 4.460 0.001 0.000 0.276 530 C C 2.375 177.402 174.990 0.063 0.000 1.248 530 C CA 0.697 59.649 59.018 -0.110 0.000 1.742 530 C CB -1.361 26.215 27.740 -0.274 0.000 2.017 530 C HN 0.470 nan 8.230 nan 0.000 0.481 531 L N 0.697 121.872 121.223 -0.080 0.000 2.083 531 L HA -0.031 4.309 4.340 0.001 0.000 0.209 531 L C 2.555 179.365 176.870 -0.101 0.000 1.083 531 L CA 1.799 56.542 54.840 -0.162 0.000 0.752 531 L CB -0.784 40.956 42.059 -0.532 0.000 0.899 531 L HN 0.277 nan 8.230 nan 0.000 0.433 532 V N -1.302 118.576 119.914 -0.061 0.000 2.358 532 V HA -0.260 3.861 4.120 0.001 0.000 0.246 532 V C 2.105 178.018 176.094 -0.303 0.000 1.047 532 V CA 1.909 64.080 62.300 -0.215 0.000 1.035 532 V CB -0.586 31.011 31.823 -0.377 0.000 0.658 532 V HN 0.308 nan 8.190 nan 0.000 0.452 533 F N -0.475 119.583 119.950 0.180 0.000 2.530 533 F HA 0.151 4.678 4.527 0.001 0.000 0.292 533 F C 2.077 177.957 175.800 0.133 0.000 1.109 533 F CA 0.467 58.568 58.000 0.168 0.000 1.450 533 F CB -0.069 39.076 39.000 0.242 0.000 1.114 533 F HN 0.131 nan 8.300 nan 0.000 0.560 534 N N -0.233 118.642 118.700 0.292 0.000 2.254 534 N HA 0.203 4.944 4.740 0.001 0.000 0.190 534 N C 1.146 176.729 175.510 0.120 0.000 1.107 534 N CA 0.968 54.134 53.050 0.193 0.000 0.869 534 N CB 0.439 39.035 38.487 0.181 0.000 0.983 534 N HN 0.309 nan 8.380 nan 0.000 0.487 535 G N 1.603 110.449 108.800 0.075 0.000 2.598 535 G HA2 -0.335 3.626 3.960 0.001 0.000 0.244 535 G HA3 -0.335 3.626 3.960 0.001 0.000 0.244 535 G C 0.931 175.853 174.900 0.036 0.000 1.302 535 G CA 0.242 45.370 45.100 0.047 0.000 0.903 535 G HN 0.165 nan 8.290 nan 0.000 0.575 536 M N 0.800 120.451 119.600 0.085 0.000 2.279 536 M HA -0.057 4.424 4.480 0.001 0.000 0.264 536 M C 2.436 178.756 176.300 0.032 0.000 1.062 536 M CA 2.309 57.655 55.300 0.077 0.000 1.099 536 M CB -0.419 32.189 32.600 0.013 0.000 1.394 536 M HN 0.663 nan 8.290 nan 0.000 0.426 537 K N -0.484 119.944 120.400 0.048 0.000 2.525 537 K HA 0.107 4.428 4.320 0.001 0.000 0.192 537 K C 1.463 178.033 176.600 -0.049 0.000 1.029 537 K CA 0.673 56.970 56.287 0.016 0.000 1.029 537 K CB -0.107 32.434 32.500 0.069 0.000 0.814 537 K HN 0.008 nan 8.250 nan 0.000 0.503 538 S N 1.888 117.562 115.700 -0.043 0.000 2.389 538 S HA -0.297 4.174 4.470 0.001 0.000 0.229 538 S C 2.197 176.634 174.600 -0.272 0.000 1.048 538 S CA 1.909 60.055 58.200 -0.090 0.000 1.117 538 S CB -0.512 62.690 63.200 0.002 0.000 1.020 538 S HN 0.644 nan 8.310 nan 0.000 0.430 539 A N 1.379 123.907 122.820 -0.487 0.000 1.845 539 A HA -0.092 4.229 4.320 0.001 0.000 0.215 539 A C 2.504 179.820 177.584 -0.446 0.000 1.195 539 A CA 2.198 53.772 52.037 -0.771 0.000 0.616 539 A CB -1.389 16.778 19.000 -1.388 0.000 0.832 539 A HN 0.682 nan 8.150 nan 0.000 0.443 540 V N -1.619 118.119 119.914 -0.293 0.000 2.324 540 V HA -0.375 3.746 4.120 0.001 0.000 0.250 540 V C 2.363 178.358 176.094 -0.164 0.000 1.060 540 V CA 2.759 64.957 62.300 -0.170 0.000 1.042 540 V CB -1.314 30.453 31.823 -0.092 0.000 0.650 540 V HN 0.667 nan 8.190 nan 0.000 0.450 541 Q N -0.077 119.624 119.800 -0.165 0.000 2.016 541 Q HA -0.110 4.231 4.340 0.001 0.000 0.200 541 Q C 2.292 178.178 176.000 -0.189 0.000 0.978 541 Q CA 2.377 58.098 55.803 -0.137 0.000 0.833 541 Q CB -0.227 28.462 28.738 -0.083 0.000 0.895 541 Q HN 0.765 nan 8.270 nan 0.000 0.427 542 I N 0.250 120.636 120.570 -0.307 0.000 2.394 542 I HA -0.259 3.912 4.170 0.001 0.000 0.251 542 I C 1.753 177.636 176.117 -0.389 0.000 1.136 542 I CA 1.094 62.140 61.300 -0.422 0.000 1.425 542 I CB 0.068 37.616 38.000 -0.752 0.000 1.079 542 I HN 0.161 nan 8.210 nan 0.000 0.425 543 K N 0.212 120.410 120.400 -0.337 0.000 2.025 543 K HA -0.217 4.104 4.320 0.001 0.000 0.207 543 K C 2.282 178.865 176.600 -0.028 0.000 1.049 543 K CA 1.378 57.654 56.287 -0.019 0.000 0.933 543 K CB -0.273 32.236 32.500 0.015 0.000 0.714 543 K HN 0.285 nan 8.250 nan 0.000 0.438 544 R N 1.759 122.179 120.500 -0.133 0.000 2.091 544 R HA -0.181 4.160 4.340 0.001 0.000 0.238 544 R C 1.792 177.888 176.300 -0.340 0.000 1.136 544 R CA 1.771 57.717 56.100 -0.257 0.000 0.959 544 R CB -0.016 30.117 30.300 -0.279 0.000 0.856 544 R HN 0.245 nan 8.270 nan 0.000 0.437 545 E N 0.319 120.410 120.200 -0.183 0.000 2.077 545 E HA -0.223 4.127 4.350 0.001 0.000 0.193 545 E C 1.990 178.616 176.600 0.043 0.000 0.989 545 E CA 1.283 57.644 56.400 -0.065 0.000 0.800 545 E CB -0.148 29.542 29.700 -0.017 0.000 0.746 545 E HN 0.218 nan 8.360 nan 0.000 0.452 546 L N 1.679 122.952 121.223 0.082 0.000 2.056 546 L HA -0.147 4.194 4.340 0.001 0.000 0.207 546 L C 1.639 178.596 176.870 0.145 0.000 1.078 546 L CA 1.602 56.535 54.840 0.155 0.000 0.749 546 L CB -0.411 41.812 42.059 0.273 0.000 0.901 546 L HN 0.014 nan 8.230 nan 0.000 0.433 547 N N -0.666 118.106 118.700 0.121 0.000 2.069 547 N HA -0.213 4.528 4.740 0.001 0.000 0.191 547 N C 1.832 177.496 175.510 0.257 0.000 1.031 547 N CA 1.917 55.063 53.050 0.160 0.000 0.852 547 N CB -0.554 38.002 38.487 0.115 0.000 1.018 547 N HN 0.611 nan 8.380 nan 0.000 0.423 548 H N -0.118 119.019 119.070 0.111 0.000 2.290 548 H HA -0.106 4.450 4.556 0.001 0.000 0.298 548 H C 1.967 177.395 175.328 0.167 0.000 1.087 548 H CA 0.914 57.034 56.048 0.119 0.000 1.291 548 H CB -0.068 29.740 29.762 0.076 0.000 1.369 548 H HN 0.034 nan 8.280 nan 0.000 0.492 549 L N 0.982 122.369 121.223 0.273 0.000 2.083 549 L HA -0.167 4.174 4.340 0.001 0.000 0.209 549 L C 2.148 179.145 176.870 0.211 0.000 1.083 549 L CA 1.284 56.244 54.840 0.201 0.000 0.752 549 L CB -0.531 41.621 42.059 0.155 0.000 0.899 549 L HN 0.241 nan 8.230 nan 0.000 0.433 550 L N -2.243 119.110 121.223 0.217 0.000 2.046 550 L HA -0.255 4.085 4.340 0.001 0.000 0.208 550 L C 2.449 179.475 176.870 0.261 0.000 1.077 550 L CA 1.486 56.474 54.840 0.246 0.000 0.747 550 L CB -0.726 41.427 42.059 0.156 0.000 0.896 550 L HN 0.330 nan 8.230 nan 0.000 0.432 551 Y N 0.873 121.247 120.300 0.123 0.000 2.089 551 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 551 Y C 2.764 178.690 175.900 0.043 0.000 1.139 551 Y CA 1.694 59.833 58.100 0.066 0.000 1.123 551 Y CB -0.310 38.181 38.460 0.051 0.000 0.980 551 Y HN 0.130 nan 8.280 nan 0.000 0.493 552 Q N -0.267 119.622 119.800 0.148 0.000 2.062 552 Q HA -0.264 4.077 4.340 0.001 0.000 0.209 552 Q C 2.098 178.059 176.000 -0.065 0.000 0.996 552 Q CA 1.876 57.700 55.803 0.036 0.000 0.859 552 Q CB -0.237 28.559 28.738 0.098 0.000 0.920 552 Q HN 0.326 nan 8.270 nan 0.000 0.415 553 R N -0.825 119.669 120.500 -0.010 0.000 2.285 553 R HA -0.018 4.323 4.340 0.001 0.000 0.213 553 R C 1.211 177.355 176.300 -0.260 0.000 1.068 553 R CA 0.977 57.028 56.100 -0.081 0.000 1.004 553 R CB -0.356 29.975 30.300 0.052 0.000 0.873 553 R HN 0.529 nan 8.270 nan 0.000 0.467 554 G N 0.136 108.783 108.800 -0.254 0.000 2.140 554 G HA2 -0.274 3.686 3.960 0.001 0.000 0.211 554 G HA3 -0.274 3.686 3.960 0.001 0.000 0.211 554 G C -0.443 174.268 174.900 -0.315 0.000 1.013 554 G CA -0.300 44.614 45.100 -0.310 0.000 0.705 554 G HN 0.319 nan 8.290 nan 0.000 0.508 555 Y N 0.065 120.280 120.300 -0.142 0.000 2.310 555 Y HA 0.435 4.985 4.550 0.001 0.000 0.326 555 Y C 1.726 177.550 175.900 -0.127 0.000 1.151 555 Y CA -0.326 57.657 58.100 -0.195 0.000 1.195 555 Y CB 0.670 39.029 38.460 -0.169 0.000 1.210 555 Y HN 0.307 nan 8.280 nan 0.000 0.483 556 Y N -0.418 119.970 120.300 0.146 0.000 2.475 556 Y HA 0.179 4.730 4.550 0.002 0.000 0.289 556 Y C -0.187 175.806 175.900 0.156 0.000 1.121 556 Y CA -0.333 57.812 58.100 0.074 0.000 1.257 556 Y CB -0.247 38.255 38.460 0.069 0.000 1.026 556 Y HN 0.560 nan 8.280 nan 0.000 0.555 557 N N -1.394 117.414 118.700 0.181 0.000 3.046 557 N HA 0.112 4.853 4.740 0.001 0.000 0.243 557 N C -0.257 175.251 175.510 -0.003 0.000 1.452 557 N CA -0.525 52.665 53.050 0.233 0.000 0.882 557 N CB 0.708 39.420 38.487 0.377 0.000 1.425 557 N HN 0.146 nan 8.380 nan 0.000 0.517 558 L N 0.405 121.624 121.223 -0.006 0.000 2.056 558 L HA 0.044 4.385 4.340 0.001 0.000 0.207 558 L C 1.798 178.549 176.870 -0.199 0.000 1.078 558 L CA 1.498 56.249 54.840 -0.147 0.000 0.749 558 L CB -0.281 41.716 42.059 -0.102 0.000 0.901 558 L HN 0.645 nan 8.230 nan 0.000 0.433 559 K N -0.212 120.131 120.400 -0.095 0.000 2.074 559 K HA -0.293 4.028 4.320 0.001 0.000 0.209 559 K C 2.006 178.539 176.600 -0.111 0.000 1.048 559 K CA 1.961 58.200 56.287 -0.081 0.000 0.926 559 K CB -0.277 32.224 32.500 0.002 0.000 0.713 559 K HN 0.445 nan 8.250 nan 0.000 0.444 560 E N 0.529 120.642 120.200 -0.145 0.000 2.209 560 E HA -0.201 4.149 4.350 0.001 0.000 0.196 560 E C 1.667 178.191 176.600 -0.126 0.000 0.993 560 E CA 1.028 57.335 56.400 -0.156 0.000 0.819 560 E CB 0.012 29.459 29.700 -0.422 0.000 0.745 560 E HN 0.371 nan 8.360 nan 0.000 0.477 561 A N 0.671 123.243 122.820 -0.412 0.000 2.123 561 A HA 0.086 4.407 4.320 0.001 0.000 0.214 561 A C 1.127 178.549 177.584 -0.271 0.000 1.152 561 A CA -0.141 51.546 52.037 -0.584 0.000 0.728 561 A CB -0.178 18.111 19.000 -1.184 0.000 0.814 561 A HN 0.190 nan 8.150 nan 0.000 0.464 562 I N 0.739 121.177 120.570 -0.221 0.000 2.752 562 I HA 0.158 4.328 4.170 0.001 0.000 0.286 562 I C 1.572 177.604 176.117 -0.143 0.000 1.180 562 I CA 1.169 62.351 61.300 -0.196 0.000 1.404 562 I CB -0.265 37.642 38.000 -0.155 0.000 1.389 562 I HN 0.458 nan 8.210 nan 0.000 0.549 563 G N 5.224 113.886 108.800 -0.230 0.000 2.184 563 G HA2 -0.378 3.583 3.960 0.001 0.000 0.264 563 G HA3 -0.378 3.583 3.960 0.001 0.000 0.264 563 G C 1.231 176.187 174.900 0.093 0.000 0.975 563 G CA 0.539 45.553 45.100 -0.144 0.000 0.642 563 G HN 0.740 nan 8.290 nan 0.000 0.536 564 R N 1.010 121.564 120.500 0.089 0.000 2.355 564 R HA 0.014 4.354 4.340 0.001 0.000 0.219 564 R C 2.066 178.592 176.300 0.376 0.000 1.107 564 R CA 1.692 57.946 56.100 0.255 0.000 1.021 564 R CB -0.219 30.226 30.300 0.242 0.000 0.852 564 R HN 0.446 nan 8.270 nan 0.000 0.475 565 K N 0.576 121.095 120.400 0.199 0.000 2.444 565 K HA -0.050 4.271 4.320 0.001 0.000 0.193 565 K C 0.022 176.645 176.600 0.037 0.000 1.024 565 K CA -0.097 56.235 56.287 0.075 0.000 1.077 565 K CB -0.033 32.477 32.500 0.017 0.000 0.833 565 K HN 0.374 nan 8.250 nan 0.000 0.517 566 H N 0.000 119.108 119.070 0.063 0.000 2.539 566 H HA 0.000 4.557 4.556 0.002 0.000 0.296 566 H CA 0.000 56.095 56.048 0.079 0.000 1.023 566 H CB 0.000 29.811 29.762 0.082 0.000 1.292 566 H HN 0.000 nan 8.280 nan 0.000 0.496