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 1tzn_1_J DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXD SQTRTISKNT STSRTHTSEV HGNAEVHASF FDIGGSVSAG DATA SEQUENCE FSNSNSSTVA IDHSLSLAGE RTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QXXXSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.697 174.700 -0.004 0.000 1.109 174 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 174 T CB 0.000 68.869 68.868 0.001 0.000 0.612 175 V N 3.316 123.224 119.914 -0.009 0.000 2.617 175 V HA 0.259 4.379 4.120 0.000 0.000 0.304 175 V C -1.803 174.282 176.094 -0.015 0.000 1.040 175 V CA -0.802 61.490 62.300 -0.014 0.000 1.149 175 V CB -0.117 31.692 31.823 -0.023 0.000 0.914 175 V HN 0.339 nan 8.190 nan 0.000 0.487 176 P HA 0.247 nan 4.420 nan 0.000 0.262 176 P C -0.719 176.572 177.300 -0.016 0.000 1.199 176 P CA 0.320 63.416 63.100 -0.008 0.000 0.763 176 P CB 0.212 31.911 31.700 -0.001 0.000 0.790 177 D N 1.707 122.099 120.400 -0.013 0.000 2.362 177 D HA 0.102 4.742 4.640 0.000 0.000 0.232 177 D C 0.748 177.048 176.300 0.000 0.000 1.329 177 D CA -0.436 53.553 54.000 -0.019 0.000 0.944 177 D CB 0.665 41.438 40.800 -0.045 0.000 1.471 177 D HN 0.011 nan 8.370 nan 0.000 0.533 178 R N 1.378 121.884 120.500 0.010 0.000 2.062 178 R HA -0.037 4.303 4.340 0.000 0.000 0.231 178 R C 1.348 177.673 176.300 0.041 0.000 1.136 178 R CA 1.876 57.990 56.100 0.022 0.000 0.948 178 R CB -0.335 29.979 30.300 0.022 0.000 0.845 178 R HN 0.456 nan 8.270 nan 0.000 0.430 179 D N 0.141 120.568 120.400 0.045 0.000 2.203 179 D HA -0.285 4.355 4.640 0.000 0.000 0.199 179 D C 0.642 177.020 176.300 0.131 0.000 0.997 179 D CA 1.555 55.605 54.000 0.084 0.000 0.863 179 D CB -0.418 40.409 40.800 0.046 0.000 0.928 179 D HN 0.316 nan 8.370 nan 0.000 0.458 180 N N -0.603 118.139 118.700 0.071 0.000 2.800 180 N HA -0.236 4.504 4.740 0.000 0.000 0.250 180 N C -0.011 175.559 175.510 0.101 0.000 1.078 180 N CA 1.368 54.468 53.050 0.084 0.000 0.804 180 N CB -1.650 36.908 38.487 0.119 0.000 1.135 180 N HN 0.600 nan 8.380 nan 0.000 0.565 181 D N -1.871 118.529 120.400 0.001 0.000 2.234 181 D HA 0.198 4.838 4.640 0.000 0.000 0.205 181 D C 1.647 177.834 176.300 -0.189 0.000 0.962 181 D CA 1.331 55.240 54.000 -0.152 0.000 0.855 181 D CB -0.445 40.150 40.800 -0.343 0.000 0.951 181 D HN 0.648 nan 8.370 nan 0.000 0.500 182 G N -0.415 108.225 108.800 -0.266 0.000 2.183 182 G HA2 -0.138 3.822 3.960 0.000 0.000 0.168 182 G HA3 -0.138 3.822 3.960 0.000 0.000 0.168 182 G C -0.106 174.445 174.900 -0.581 0.000 1.008 182 G CA -0.127 44.667 45.100 -0.511 0.000 0.677 182 G HN 0.323 nan 8.290 nan 0.000 0.498 183 I N 1.754 122.092 120.570 -0.386 0.000 2.464 183 I HA 0.264 4.434 4.170 0.000 0.000 0.277 183 I C -2.380 173.603 176.117 -0.223 0.000 1.040 183 I CA -2.251 58.823 61.300 -0.376 0.000 1.153 183 I CB 2.033 39.752 38.000 -0.468 0.000 1.274 183 I HN -0.194 nan 8.210 nan 0.000 0.469 184 P HA -0.097 nan 4.420 nan 0.000 0.255 184 P C 0.386 177.658 177.300 -0.047 0.000 1.151 184 P CA 0.450 63.498 63.100 -0.088 0.000 0.767 184 P CB 0.358 32.018 31.700 -0.067 0.000 0.736 185 D N 2.687 123.073 120.400 -0.025 0.000 2.984 185 D HA -0.310 4.330 4.640 0.000 0.000 0.266 185 D C 1.962 178.281 176.300 0.032 0.000 1.083 185 D CA 2.602 56.605 54.000 0.006 0.000 0.985 185 D CB -1.192 39.614 40.800 0.010 0.000 1.137 185 D HN 0.502 nan 8.370 nan 0.000 0.495 186 S N 1.372 117.092 115.700 0.034 0.000 2.422 186 S HA -0.287 4.183 4.470 0.000 0.000 0.248 186 S C 2.395 177.051 174.600 0.092 0.000 1.069 186 S CA 2.085 60.318 58.200 0.055 0.000 1.214 186 S CB -1.212 62.016 63.200 0.047 0.000 1.122 186 S HN 0.402 nan 8.310 nan 0.000 0.432 187 L N 1.618 122.896 121.223 0.092 0.000 2.030 187 L HA -0.257 4.083 4.340 0.000 0.000 0.222 187 L C 3.100 180.188 176.870 0.363 0.000 1.082 187 L CA 2.414 57.356 54.840 0.170 0.000 0.785 187 L CB -0.709 41.373 42.059 0.038 0.000 0.895 187 L HN 0.541 nan 8.230 nan 0.000 0.439 188 E N -0.674 119.679 120.200 0.254 0.000 2.338 188 E HA -0.138 4.212 4.350 0.000 0.000 0.197 188 E C 1.878 178.606 176.600 0.214 0.000 1.007 188 E CA 0.769 57.403 56.400 0.389 0.000 0.849 188 E CB 0.304 30.109 29.700 0.175 0.000 0.774 188 E HN 0.362 nan 8.360 nan 0.000 0.506 189 V N 0.222 120.216 119.914 0.133 0.000 2.581 189 V HA -0.033 4.087 4.120 0.000 0.000 0.240 189 V C 1.511 177.640 176.094 0.058 0.000 1.054 189 V CA 1.018 63.363 62.300 0.074 0.000 1.076 189 V CB -0.081 31.776 31.823 0.057 0.000 0.748 189 V HN 0.128 nan 8.190 nan 0.000 0.474 190 E N 0.760 121.008 120.200 0.081 0.000 2.502 190 E HA 0.377 4.727 4.350 0.000 0.000 0.194 190 E C 0.851 177.498 176.600 0.079 0.000 1.062 190 E CA 0.542 56.989 56.400 0.078 0.000 0.867 190 E CB 0.191 29.948 29.700 0.094 0.000 0.888 190 E HN 0.615 nan 8.360 nan 0.000 0.510 191 G N 1.094 109.920 108.800 0.043 0.000 2.784 191 G HA2 -0.106 3.854 3.960 0.000 0.000 0.686 191 G HA3 -0.106 3.854 3.960 0.000 0.000 0.686 191 G C -0.924 174.014 174.900 0.064 0.000 1.156 191 G CA -0.487 44.560 45.100 -0.088 0.000 0.757 191 G HN 0.183 nan 8.290 nan 0.000 0.642 192 Y N -2.064 118.198 120.300 -0.064 0.000 2.871 192 Y HA 0.905 5.455 4.550 -0.000 0.000 0.331 192 Y C -0.072 175.794 175.900 -0.058 0.000 1.378 192 Y CA -0.325 57.785 58.100 0.017 0.000 1.079 192 Y CB 0.960 39.448 38.460 0.048 0.000 1.441 192 Y HN 1.825 nan 8.280 nan 0.000 0.446 193 T N -0.528 114.278 114.554 0.420 0.000 2.648 193 T HA 0.618 4.968 4.350 0.000 0.000 0.300 193 T C -2.504 172.375 174.700 0.298 0.000 1.751 193 T CA -0.249 62.032 62.100 0.302 0.000 0.959 193 T CB 0.817 69.632 68.868 -0.087 0.000 1.888 193 T HN 1.137 nan 8.240 nan 0.000 0.480 194 V N 1.901 121.966 119.914 0.252 0.000 2.971 194 V HA 0.768 4.888 4.120 0.000 0.000 0.309 194 V C -0.767 175.436 176.094 0.182 0.000 1.130 194 V CA -0.633 61.796 62.300 0.215 0.000 0.964 194 V CB 2.057 34.002 31.823 0.204 0.000 1.029 194 V HN 1.086 nan 8.190 nan 0.000 0.427 195 D N 1.160 121.680 120.400 0.200 0.000 2.732 195 D HA 0.744 5.384 4.640 0.000 0.000 0.292 195 D C -1.327 175.078 176.300 0.174 0.000 1.135 195 D CA -0.263 53.848 54.000 0.185 0.000 1.071 195 D CB 2.532 43.465 40.800 0.222 0.000 1.457 195 D HN 0.574 nan 8.370 nan 0.000 0.547 196 V N 0.168 120.172 119.914 0.150 0.000 2.419 196 V HA 0.487 4.607 4.120 0.000 0.000 0.287 196 V C 0.787 176.972 176.094 0.150 0.000 1.017 196 V CA -0.815 61.551 62.300 0.111 0.000 0.844 196 V CB 0.955 32.810 31.823 0.053 0.000 1.011 196 V HN 0.663 nan 8.190 nan 0.000 0.429 197 K N 4.007 124.557 120.400 0.249 0.000 1.986 197 K HA -0.056 4.264 4.320 0.000 0.000 0.216 197 K C 1.582 178.272 176.600 0.150 0.000 1.012 197 K CA 1.556 57.998 56.287 0.259 0.000 1.025 197 K CB -0.095 32.689 32.500 0.474 0.000 0.975 197 K HN 0.781 nan 8.250 nan 0.000 0.453 198 N N 0.493 119.280 118.700 0.145 0.000 2.009 198 N HA -0.125 4.615 4.740 0.000 0.000 0.195 198 N C 0.795 176.335 175.510 0.051 0.000 1.076 198 N CA 1.459 54.560 53.050 0.085 0.000 0.863 198 N CB -0.073 38.460 38.487 0.077 0.000 1.062 198 N HN 0.258 nan 8.380 nan 0.000 0.425 199 K N 0.133 120.546 120.400 0.021 0.000 2.625 199 K HA 0.256 4.576 4.320 0.000 0.000 0.190 199 K C -0.521 176.052 176.600 -0.045 0.000 1.174 199 K CA -0.087 56.200 56.287 0.000 0.000 1.103 199 K CB 1.024 33.527 32.500 0.005 0.000 0.900 199 K HN 0.078 nan 8.250 nan 0.000 0.540 200 R N 0.659 121.095 120.500 -0.107 0.000 2.720 200 R HA 0.407 4.747 4.340 0.000 0.000 0.272 200 R C 0.082 176.195 176.300 -0.313 0.000 0.991 200 R CA -0.472 55.477 56.100 -0.252 0.000 1.010 200 R CB 0.516 30.559 30.300 -0.430 0.000 1.141 200 R HN 0.010 nan 8.270 nan 0.000 0.494 201 T N -1.146 113.223 114.554 -0.309 0.000 2.743 201 T HA 0.569 4.919 4.350 0.000 0.000 0.292 201 T C -0.625 173.932 174.700 -0.239 0.000 0.972 201 T CA -0.493 61.503 62.100 -0.174 0.000 0.967 201 T CB 0.050 68.887 68.868 -0.052 0.000 0.926 201 T HN 0.179 nan 8.240 nan 0.000 0.459 202 F N 3.210 123.216 119.950 0.093 0.000 2.411 202 F HA 0.487 5.014 4.527 -0.000 0.000 0.352 202 F C -0.072 175.792 175.800 0.105 0.000 1.123 202 F CA -1.821 56.234 58.000 0.092 0.000 1.044 202 F CB 1.714 40.767 39.000 0.090 0.000 1.135 202 F HN 0.485 nan 8.300 nan 0.000 0.461 203 L N 4.151 125.548 121.223 0.291 0.000 2.268 203 L HA 0.496 4.836 4.340 0.000 0.000 0.289 203 L C -0.111 176.861 176.870 0.170 0.000 1.064 203 L CA 0.335 55.286 54.840 0.184 0.000 0.824 203 L CB 0.166 42.264 42.059 0.065 0.000 1.202 203 L HN 0.514 nan 8.230 nan 0.000 0.433 204 S N 6.676 122.499 115.700 0.205 0.000 2.600 204 S HA 0.802 5.272 4.470 0.000 0.000 0.300 204 S C -2.746 172.007 174.600 0.254 0.000 1.087 204 S CA -1.506 56.818 58.200 0.207 0.000 0.965 204 S CB 1.657 65.007 63.200 0.249 0.000 1.089 204 S HN 0.563 nan 8.310 nan 0.000 0.496 205 P HA 0.061 nan 4.420 nan 0.000 0.273 205 P C -0.375 177.180 177.300 0.425 0.000 1.250 205 P CA -0.538 62.741 63.100 0.298 0.000 0.793 205 P CB 0.383 32.211 31.700 0.213 0.000 1.011 206 W N 1.624 122.998 121.300 0.124 0.000 2.158 206 W HA 0.210 4.870 4.660 -0.000 0.000 0.339 206 W C -0.691 175.973 176.519 0.241 0.000 1.294 206 W CA -0.292 57.135 57.345 0.137 0.000 1.231 206 W CB 0.533 30.020 29.460 0.046 0.000 1.143 206 W HN 0.122 nan 8.180 nan 0.000 0.571 207 I N 5.446 125.872 120.570 -0.239 0.000 2.649 207 I HA -0.055 4.115 4.170 0.000 0.000 0.275 207 I C 1.036 176.659 176.117 -0.824 0.000 1.180 207 I CA -0.430 60.615 61.300 -0.424 0.000 1.049 207 I CB 0.696 38.449 38.000 -0.412 0.000 1.234 207 I HN 0.454 nan 8.210 nan 0.000 0.506 208 S N 3.172 118.384 115.700 -0.814 0.000 2.421 208 S HA -0.210 4.260 4.470 0.000 0.000 0.239 208 S C 1.536 175.907 174.600 -0.382 0.000 1.054 208 S CA 1.658 59.511 58.200 -0.578 0.000 1.035 208 S CB -0.114 62.941 63.200 -0.242 0.000 0.840 208 S HN 0.634 nan 8.310 nan 0.000 0.475 209 N N 1.728 120.229 118.700 -0.331 0.000 2.075 209 N HA 0.040 4.780 4.740 0.000 0.000 0.192 209 N C 1.943 177.303 175.510 -0.251 0.000 1.081 209 N CA 1.178 54.087 53.050 -0.235 0.000 0.985 209 N CB -0.898 37.470 38.487 -0.198 0.000 1.154 209 N HN 0.450 nan 8.380 nan 0.000 0.484 210 I N -0.291 120.120 120.570 -0.265 0.000 2.227 210 I HA -0.331 3.839 4.170 0.000 0.000 0.250 210 I C 2.057 178.049 176.117 -0.208 0.000 1.087 210 I CA 1.789 62.945 61.300 -0.241 0.000 1.352 210 I CB -0.614 37.211 38.000 -0.292 0.000 1.043 210 I HN 0.206 nan 8.210 nan 0.000 0.425 211 H N 1.155 120.063 119.070 -0.271 0.000 2.268 211 H HA -0.099 4.457 4.556 -0.000 0.000 0.304 211 H C 2.125 177.351 175.328 -0.171 0.000 1.064 211 H CA 1.957 57.844 56.048 -0.269 0.000 1.316 211 H CB -0.625 28.756 29.762 -0.634 0.000 1.386 211 H HN 0.513 nan 8.280 nan 0.000 0.496 212 E N 1.127 121.223 120.200 -0.173 0.000 2.393 212 E HA -0.185 4.165 4.350 0.000 0.000 0.201 212 E C 1.539 178.169 176.600 0.050 0.000 1.025 212 E CA 0.978 57.403 56.400 0.043 0.000 0.856 212 E CB 0.167 29.869 29.700 0.003 0.000 0.771 212 E HN 0.402 nan 8.360 nan 0.000 0.526 213 K N 0.092 120.496 120.400 0.006 0.000 2.029 213 K HA -0.010 4.310 4.320 0.000 0.000 0.205 213 K C 1.926 178.551 176.600 0.042 0.000 1.042 213 K CA 0.851 57.146 56.287 0.013 0.000 0.949 213 K CB -0.009 32.480 32.500 -0.018 0.000 0.740 213 K HN -0.041 nan 8.250 nan 0.000 0.442 214 K N 0.113 120.548 120.400 0.057 0.000 2.520 214 K HA -0.092 4.228 4.320 0.000 0.000 0.197 214 K C 0.954 177.604 176.600 0.083 0.000 1.043 214 K CA 0.893 57.224 56.287 0.074 0.000 0.944 214 K CB -0.036 32.523 32.500 0.099 0.000 0.770 214 K HN 0.526 nan 8.250 nan 0.000 0.480 215 G N 0.726 109.582 108.800 0.093 0.000 2.176 215 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 215 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 215 G C 0.315 175.270 174.900 0.093 0.000 0.986 215 G CA -0.134 45.018 45.100 0.086 0.000 0.643 215 G HN 0.122 nan 8.290 nan 0.000 0.522 216 L N 0.192 121.493 121.223 0.130 0.000 2.348 216 L HA 0.507 4.847 4.340 0.000 0.000 0.200 216 L C 1.190 178.062 176.870 0.004 0.000 1.154 216 L CA 0.730 55.622 54.840 0.087 0.000 0.856 216 L CB -0.068 42.082 42.059 0.151 0.000 1.297 216 L HN 0.237 nan 8.230 nan 0.000 0.550 217 T N -1.251 113.124 114.554 -0.297 0.000 2.901 217 T HA 0.252 4.602 4.350 0.000 0.000 0.293 217 T C -0.756 173.243 174.700 -1.168 0.000 1.084 217 T CA -0.789 60.944 62.100 -0.610 0.000 1.008 217 T CB 1.868 70.292 68.868 -0.739 0.000 1.170 217 T HN 0.326 nan 8.240 nan 0.000 0.509 218 K N 1.741 121.416 120.400 -1.207 0.000 2.257 218 K HA 0.281 4.601 4.320 0.000 0.000 0.270 218 K C -1.191 174.848 176.600 -0.937 0.000 1.098 218 K CA -0.439 54.967 56.287 -1.469 0.000 0.943 218 K CB 0.005 31.679 32.500 -1.377 0.000 1.316 218 K HN 0.477 nan 8.250 nan 0.000 0.447 219 Y N 3.360 123.148 120.300 -0.853 0.000 2.636 219 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 219 Y C 0.283 175.492 175.900 -1.151 0.000 1.169 219 Y CA -0.504 57.023 58.100 -0.955 0.000 1.498 219 Y CB 0.350 38.232 38.460 -0.963 0.000 1.362 219 Y HN 0.309 nan 8.280 nan 0.000 0.494 220 K N 2.997 123.105 120.400 -0.485 0.000 2.268 220 K HA 0.422 4.742 4.320 0.000 0.000 0.276 220 K C -0.145 176.372 176.600 -0.138 0.000 1.080 220 K CA -0.151 55.946 56.287 -0.316 0.000 0.910 220 K CB 0.399 32.785 32.500 -0.191 0.000 1.163 220 K HN 0.647 nan 8.250 nan 0.000 0.465 221 S N 1.746 117.418 115.700 -0.045 0.000 2.694 221 S HA 0.414 4.884 4.470 0.000 0.000 0.286 221 S C -0.299 174.341 174.600 0.066 0.000 1.080 221 S CA -0.831 57.397 58.200 0.048 0.000 0.953 221 S CB 1.237 64.502 63.200 0.108 0.000 1.313 221 S HN 0.406 nan 8.310 nan 0.000 0.555 222 S N 1.723 117.461 115.700 0.063 0.000 2.500 222 S HA 0.528 4.998 4.470 0.000 0.000 0.301 222 S C -2.174 172.454 174.600 0.047 0.000 1.092 222 S CA -2.041 56.189 58.200 0.050 0.000 1.030 222 S CB 1.614 64.837 63.200 0.038 0.000 1.031 222 S HN 0.532 nan 8.310 nan 0.000 0.483 223 P HA 0.088 nan 4.420 nan 0.000 0.236 223 P C 0.277 177.597 177.300 0.032 0.000 1.177 223 P CA 0.657 63.775 63.100 0.030 0.000 0.773 223 P CB 0.215 31.933 31.700 0.029 0.000 0.878 224 E N -0.203 120.020 120.200 0.038 0.000 2.465 224 E HA 0.150 4.500 4.350 0.000 0.000 0.195 224 E C 0.080 176.717 176.600 0.062 0.000 1.028 224 E CA 0.053 56.480 56.400 0.044 0.000 0.899 224 E CB 0.350 30.070 29.700 0.034 0.000 1.032 224 E HN 0.324 nan 8.360 nan 0.000 0.468 225 K N -0.173 120.269 120.400 0.070 0.000 2.397 225 K HA 0.114 4.434 4.320 0.000 0.000 0.253 225 K C -0.564 176.117 176.600 0.135 0.000 0.932 225 K CA -0.640 55.709 56.287 0.102 0.000 0.795 225 K CB 1.526 34.073 32.500 0.079 0.000 1.159 225 K HN -0.008 nan 8.250 nan 0.000 0.424 226 W N 2.307 123.608 121.300 0.001 0.000 2.364 226 W HA -0.092 4.568 4.660 0.000 0.000 0.281 226 W C 0.516 177.046 176.519 0.017 0.000 1.219 226 W CA 1.251 58.597 57.345 0.001 0.000 1.220 226 W CB 0.496 29.945 29.460 -0.019 0.000 1.127 226 W HN 0.395 nan 8.180 nan 0.000 0.556 227 S N -0.921 114.874 115.700 0.158 0.000 2.423 227 S HA 0.164 4.634 4.470 0.000 0.000 0.213 227 S C 0.629 175.279 174.600 0.082 0.000 1.131 227 S CA -0.055 58.187 58.200 0.070 0.000 1.155 227 S CB 0.206 63.512 63.200 0.178 0.000 1.202 227 S HN -0.008 nan 8.310 nan 0.000 0.441 228 T N 2.927 117.509 114.554 0.046 0.000 2.751 228 T HA -0.203 4.147 4.350 0.000 0.000 0.268 228 T C 1.935 176.661 174.700 0.043 0.000 1.045 228 T CA 1.990 64.117 62.100 0.046 0.000 1.142 228 T CB -0.250 68.642 68.868 0.039 0.000 0.851 228 T HN 0.779 nan 8.240 nan 0.000 0.474 229 A N -0.113 122.737 122.820 0.050 0.000 2.123 229 A HA 0.295 4.615 4.320 0.000 0.000 0.214 229 A C 1.941 179.553 177.584 0.047 0.000 1.152 229 A CA 1.269 53.327 52.037 0.035 0.000 0.728 229 A CB -0.155 18.870 19.000 0.042 0.000 0.814 229 A HN 0.371 nan 8.150 nan 0.000 0.464 230 S N -1.223 114.527 115.700 0.084 0.000 1.646 230 S HA -0.203 4.267 4.470 0.000 0.000 0.244 230 S C 0.298 174.974 174.600 0.127 0.000 0.878 230 S CA 0.907 59.162 58.200 0.092 0.000 1.313 230 S CB -1.938 61.294 63.200 0.053 0.000 1.591 230 S HN 1.035 nan 8.310 nan 0.000 0.522 231 D N 3.948 124.451 120.400 0.171 0.000 2.370 231 D HA 0.197 4.837 4.640 0.000 0.000 0.235 231 D C -1.915 174.500 176.300 0.192 0.000 1.228 231 D CA -0.638 53.520 54.000 0.263 0.000 0.884 231 D CB -0.237 40.827 40.800 0.441 0.000 1.201 231 D HN 0.271 nan 8.370 nan 0.000 0.456 232 P HA 0.063 nan 4.420 nan 0.000 0.231 232 P C -1.256 175.716 177.300 -0.545 0.000 1.756 232 P CA -0.052 62.857 63.100 -0.319 0.000 0.990 232 P CB -0.928 30.379 31.700 -0.654 0.000 1.973 233 Y N -0.912 119.526 120.300 0.230 0.000 2.278 233 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 233 Y C 0.603 176.375 175.900 -0.213 0.000 1.166 233 Y CA -0.938 57.204 58.100 0.070 0.000 1.211 233 Y CB 0.904 39.373 38.460 0.016 0.000 1.167 233 Y HN 0.036 nan 8.280 nan 0.000 0.434 234 S N 1.119 116.391 115.700 -0.714 0.000 2.563 234 S HA -0.061 4.409 4.470 0.000 0.000 0.294 234 S C 0.889 175.172 174.600 -0.528 0.000 1.279 234 S CA -0.091 57.342 58.200 -1.278 0.000 1.069 234 S CB 0.773 62.792 63.200 -1.968 0.000 0.828 234 S HN 0.681 nan 8.310 nan 0.000 0.497 235 D N 2.213 122.391 120.400 -0.369 0.000 2.192 235 D HA -0.216 4.425 4.640 0.000 0.000 0.189 235 D C 1.329 177.527 176.300 -0.170 0.000 1.007 235 D CA 1.787 55.677 54.000 -0.183 0.000 0.859 235 D CB -0.405 40.340 40.800 -0.091 0.000 0.936 235 D HN 0.685 nan 8.370 nan 0.000 0.447 236 F N 1.982 121.717 119.950 -0.358 0.000 2.026 236 F HA -0.187 4.340 4.527 0.000 0.000 0.296 236 F C 2.324 177.950 175.800 -0.290 0.000 1.133 236 F CA 1.670 59.482 58.000 -0.313 0.000 1.188 236 F CB -0.689 38.125 39.000 -0.309 0.000 0.968 236 F HN -0.081 nan 8.300 nan 0.000 0.476 237 E N 0.088 119.961 120.200 -0.545 0.000 2.197 237 E HA -0.317 4.033 4.350 0.000 0.000 0.205 237 E C 2.130 178.435 176.600 -0.492 0.000 1.029 237 E CA 2.049 58.092 56.400 -0.594 0.000 0.828 237 E CB -0.148 29.349 29.700 -0.338 0.000 0.737 237 E HN 0.517 nan 8.360 nan 0.000 0.464 238 K N -0.068 120.114 120.400 -0.362 0.000 1.974 238 K HA -0.116 4.204 4.320 0.000 0.000 0.211 238 K C 2.398 178.786 176.600 -0.355 0.000 1.039 238 K CA 1.446 57.545 56.287 -0.315 0.000 0.947 238 K CB -0.501 31.841 32.500 -0.262 0.000 0.735 238 K HN 0.090 nan 8.250 nan 0.000 0.441 239 V N -0.308 119.373 119.914 -0.388 0.000 2.278 239 V HA -0.296 3.824 4.120 0.000 0.000 0.251 239 V C 2.272 178.217 176.094 -0.247 0.000 1.062 239 V CA 2.571 64.642 62.300 -0.382 0.000 1.038 239 V CB -1.448 30.194 31.823 -0.302 0.000 0.646 239 V HN 0.448 nan 8.190 nan 0.000 0.447 240 T N -0.401 113.934 114.554 -0.365 0.000 2.881 240 T HA 0.106 4.456 4.350 0.000 0.000 0.270 240 T C 1.633 176.136 174.700 -0.328 0.000 1.068 240 T CA 2.485 64.348 62.100 -0.394 0.000 1.131 240 T CB -0.780 67.496 68.868 -0.986 0.000 0.871 240 T HN 1.714 nan 8.240 nan 0.000 0.479 241 G N 0.963 109.550 108.800 -0.356 0.000 2.195 241 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 241 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 241 G C 0.316 175.014 174.900 -0.337 0.000 0.984 241 G CA 0.101 45.041 45.100 -0.266 0.000 0.633 241 G HN 0.605 nan 8.290 nan 0.000 0.525 242 R N 0.606 120.783 120.500 -0.538 0.000 3.247 242 R HA 0.667 5.007 4.340 0.000 0.000 0.212 242 R C 0.335 176.005 176.300 -1.050 0.000 1.604 242 R CA 0.518 56.100 56.100 -0.865 0.000 1.279 242 R CB 0.014 29.731 30.300 -0.971 0.000 1.277 242 R HN 0.587 nan 8.270 nan 0.000 0.669 243 I N -0.945 119.308 120.570 -0.528 0.000 3.099 243 I HA 0.159 4.329 4.170 0.000 0.000 0.308 243 I C -1.315 174.821 176.117 0.032 0.000 1.405 243 I CA -1.050 60.135 61.300 -0.191 0.000 0.953 243 I CB 2.397 40.321 38.000 -0.127 0.000 1.324 243 I HN 0.210 nan 8.210 nan 0.000 0.495 244 D N 4.170 124.678 120.400 0.180 0.000 2.479 244 D HA -0.032 4.608 4.640 0.000 0.000 0.257 244 D C 0.773 177.145 176.300 0.120 0.000 1.230 244 D CA 0.351 54.471 54.000 0.200 0.000 0.912 244 D CB 0.904 41.879 40.800 0.292 0.000 1.130 244 D HN 0.337 nan 8.370 nan 0.000 0.515 245 K N 3.365 123.828 120.400 0.106 0.000 2.520 245 K HA -0.123 4.197 4.320 0.000 0.000 0.197 245 K C 1.049 177.687 176.600 0.062 0.000 1.043 245 K CA 0.362 56.686 56.287 0.062 0.000 0.944 245 K CB -0.008 32.530 32.500 0.063 0.000 0.770 245 K HN 0.486 nan 8.250 nan 0.000 0.480 246 N N 0.494 119.259 118.700 0.108 0.000 2.376 246 N HA -0.057 4.683 4.740 0.000 0.000 0.177 246 N C 0.091 175.634 175.510 0.054 0.000 1.024 246 N CA 0.129 53.234 53.050 0.091 0.000 0.893 246 N CB 0.187 38.758 38.487 0.141 0.000 0.980 246 N HN -0.112 nan 8.380 nan 0.000 0.439 247 V N 2.668 122.600 119.914 0.029 0.000 2.625 247 V HA -0.118 4.002 4.120 0.000 0.000 0.305 247 V C 0.660 176.723 176.094 -0.051 0.000 1.055 247 V CA 0.184 62.450 62.300 -0.057 0.000 1.209 247 V CB -0.012 31.666 31.823 -0.241 0.000 0.877 247 V HN 0.179 nan 8.190 nan 0.000 0.489 248 S N 7.737 123.416 115.700 -0.035 0.000 2.561 248 S HA -0.005 4.465 4.470 0.000 0.000 0.294 248 S C -1.207 173.374 174.600 -0.032 0.000 1.294 248 S CA -0.505 57.681 58.200 -0.023 0.000 1.055 248 S CB 0.559 63.749 63.200 -0.016 0.000 0.819 248 S HN 0.681 nan 8.310 nan 0.000 0.503 249 P HA -0.194 nan 4.420 nan 0.000 0.212 249 P C 1.663 178.963 177.300 0.000 0.000 1.178 249 P CA 1.039 64.136 63.100 -0.004 0.000 0.915 249 P CB -0.052 31.658 31.700 0.017 0.000 0.788 250 E N 0.138 120.342 120.200 0.007 0.000 2.448 250 E HA -0.177 4.173 4.350 0.000 0.000 0.203 250 E C 1.337 177.925 176.600 -0.020 0.000 1.046 250 E CA 1.711 58.111 56.400 0.001 0.000 0.871 250 E CB -0.976 28.710 29.700 -0.023 0.000 0.790 250 E HN 0.230 nan 8.360 nan 0.000 0.545 251 A N 0.796 123.597 122.820 -0.031 0.000 2.303 251 A HA 0.211 4.531 4.320 0.000 0.000 0.217 251 A C 2.009 179.551 177.584 -0.070 0.000 1.205 251 A CA 0.102 52.112 52.037 -0.046 0.000 0.875 251 A CB -0.069 18.900 19.000 -0.052 0.000 0.910 251 A HN 0.054 nan 8.150 nan 0.000 0.501 252 R N 0.292 120.750 120.500 -0.070 0.000 2.328 252 R HA -0.040 4.300 4.340 0.000 0.000 0.207 252 R C 0.574 176.783 176.300 -0.152 0.000 1.056 252 R CA 0.405 56.428 56.100 -0.127 0.000 1.016 252 R CB -0.693 29.543 30.300 -0.106 0.000 0.872 252 R HN 0.609 nan 8.270 nan 0.000 0.471 253 H N -0.329 118.636 119.070 -0.175 0.000 2.548 253 H HA 0.160 4.716 4.556 -0.000 0.000 0.331 253 H C -1.925 173.302 175.328 -0.169 0.000 1.093 253 H CA -2.482 53.446 56.048 -0.200 0.000 1.367 253 H CB 1.785 31.525 29.762 -0.037 0.000 1.455 253 H HN -0.150 nan 8.280 nan 0.000 0.519 254 P HA -0.098 nan 4.420 nan 0.000 0.222 254 P C 0.780 178.196 177.300 0.194 0.000 1.142 254 P CA 1.236 64.343 63.100 0.012 0.000 0.788 254 P CB 0.215 31.836 31.700 -0.132 0.000 0.767 255 L N -2.681 118.821 121.223 0.464 0.000 2.959 255 L HA 0.186 4.526 4.340 0.000 0.000 0.259 255 L C 0.002 176.835 176.870 -0.062 0.000 1.185 255 L CA -0.213 54.687 54.840 0.101 0.000 0.998 255 L CB 0.721 42.810 42.059 0.050 0.000 1.337 255 L HN -0.304 nan 8.230 nan 0.000 0.555 256 V N 1.140 121.030 119.914 -0.041 0.000 2.357 256 V HA 0.495 4.615 4.120 0.000 0.000 0.284 256 V C 0.700 176.770 176.094 -0.039 0.000 1.018 256 V CA -0.914 61.328 62.300 -0.097 0.000 0.841 256 V CB 1.485 33.231 31.823 -0.128 0.000 0.991 256 V HN 0.265 nan 8.190 nan 0.000 0.437 257 A N 4.227 127.009 122.820 -0.064 0.000 2.587 257 A HA 0.442 4.762 4.320 0.000 0.000 0.235 257 A C 0.863 178.499 177.584 0.086 0.000 1.044 257 A CA 0.737 52.740 52.037 -0.057 0.000 0.754 257 A CB 0.213 19.035 19.000 -0.296 0.000 0.968 257 A HN 1.593 nan 8.150 nan 0.000 0.509 258 A N 3.075 126.008 122.820 0.188 0.000 3.113 258 A HA 0.553 4.873 4.320 0.000 0.000 0.307 258 A C -0.079 177.795 177.584 0.484 0.000 1.025 258 A CA -0.513 51.671 52.037 0.245 0.000 1.012 258 A CB -0.489 18.555 19.000 0.073 0.000 1.085 258 A HN 1.045 nan 8.150 nan 0.000 0.519 259 Y N -1.758 118.609 120.300 0.111 0.000 2.496 259 Y HA 0.845 5.395 4.550 0.000 0.000 0.331 259 Y C -3.105 172.635 175.900 -0.267 0.000 1.140 259 Y CA -3.347 54.696 58.100 -0.096 0.000 1.166 259 Y CB 1.210 39.659 38.460 -0.019 0.000 1.249 259 Y HN 0.078 nan 8.280 nan 0.000 0.479 260 P HA 0.418 nan 4.420 nan 0.000 0.286 260 P C -1.052 176.019 177.300 -0.381 0.000 1.261 260 P CA -0.309 62.507 63.100 -0.474 0.000 0.821 260 P CB 1.497 32.901 31.700 -0.492 0.000 1.013 261 I N 1.994 122.362 120.570 -0.336 0.000 2.529 261 I HA 0.323 4.493 4.170 0.000 0.000 0.284 261 I C -0.829 175.175 176.117 -0.190 0.000 1.088 261 I CA -0.875 60.282 61.300 -0.238 0.000 1.062 261 I CB 2.063 39.863 38.000 -0.333 0.000 1.218 261 I HN 0.061 nan 8.210 nan 0.000 0.442 262 V N 7.208 127.022 119.914 -0.167 0.000 2.680 262 V HA 0.670 4.790 4.120 0.000 0.000 0.309 262 V C -1.153 174.912 176.094 -0.048 0.000 1.052 262 V CA -0.058 62.111 62.300 -0.219 0.000 0.908 262 V CB 2.017 33.599 31.823 -0.401 0.000 1.001 262 V HN 0.887 nan 8.190 nan 0.000 0.431 263 H N 3.354 122.381 119.070 -0.072 0.000 2.946 263 H HA 0.816 5.372 4.556 -0.000 0.000 0.365 263 H C -1.581 173.731 175.328 -0.027 0.000 1.197 263 H CA -1.064 54.965 56.048 -0.032 0.000 1.131 263 H CB 1.774 31.507 29.762 -0.049 0.000 1.849 263 H HN 0.447 nan 8.280 nan 0.000 0.555 264 V N 1.761 121.785 119.914 0.183 0.000 2.427 264 V HA 0.241 4.361 4.120 0.000 0.000 0.286 264 V C -0.331 175.833 176.094 0.117 0.000 1.034 264 V CA -0.524 61.789 62.300 0.022 0.000 0.893 264 V CB 1.153 32.939 31.823 -0.062 0.000 0.982 264 V HN 0.886 nan 8.190 nan 0.000 0.452 265 D N 4.444 124.853 120.400 0.015 0.000 2.217 265 D HA 0.430 5.070 4.640 0.000 0.000 0.243 265 D C -0.565 175.746 176.300 0.019 0.000 1.054 265 D CA -0.494 53.558 54.000 0.087 0.000 0.838 265 D CB 1.766 42.660 40.800 0.156 0.000 1.162 265 D HN 0.531 nan 8.370 nan 0.000 0.472 266 M N 4.245 123.860 119.600 0.025 0.000 2.043 266 M HA 0.242 4.722 4.480 0.000 0.000 0.322 266 M C 0.459 176.768 176.300 0.015 0.000 0.962 266 M CA -0.354 54.946 55.300 -0.001 0.000 0.927 266 M CB 0.959 33.553 32.600 -0.010 0.000 1.466 266 M HN 0.369 nan 8.290 nan 0.000 0.412 267 E N 2.619 122.827 120.200 0.012 0.000 2.047 267 E HA -0.098 4.252 4.350 0.000 0.000 0.191 267 E C -0.414 176.188 176.600 0.004 0.000 0.987 267 E CA 1.056 57.464 56.400 0.013 0.000 0.799 267 E CB 0.136 29.839 29.700 0.005 0.000 0.752 267 E HN 0.824 nan 8.360 nan 0.000 0.449 268 N N -0.336 118.360 118.700 -0.007 0.000 2.504 268 N HA 0.298 5.038 4.740 0.000 0.000 0.268 268 N C -0.889 174.606 175.510 -0.025 0.000 1.184 268 N CA -0.728 52.315 53.050 -0.012 0.000 0.875 268 N CB 0.944 39.424 38.487 -0.013 0.000 1.630 268 N HN 0.027 nan 8.380 nan 0.000 0.486 269 I N -2.024 118.523 120.570 -0.038 0.000 3.100 269 I HA 0.740 4.910 4.170 0.000 0.000 0.312 269 I C -0.773 175.299 176.117 -0.075 0.000 1.063 269 I CA -1.348 59.919 61.300 -0.056 0.000 1.031 269 I CB 2.052 40.009 38.000 -0.072 0.000 1.243 269 I HN 0.635 nan 8.210 nan 0.000 0.483 270 I N 3.294 123.815 120.570 -0.082 0.000 2.590 270 I HA 0.367 4.537 4.170 0.000 0.000 0.283 270 I C -1.639 174.424 176.117 -0.091 0.000 1.154 270 I CA -0.417 60.830 61.300 -0.088 0.000 1.067 270 I CB 1.255 39.223 38.000 -0.053 0.000 1.243 270 I HN 0.565 nan 8.210 nan 0.000 0.451 271 L N 7.034 128.172 121.223 -0.142 0.000 2.292 271 L HA 0.609 4.949 4.340 0.000 0.000 0.284 271 L C 0.042 176.900 176.870 -0.021 0.000 1.065 271 L CA -0.211 54.576 54.840 -0.088 0.000 0.806 271 L CB 1.634 43.575 42.059 -0.197 0.000 1.175 271 L HN 0.688 nan 8.230 nan 0.000 0.431 272 S N 1.137 116.854 115.700 0.030 0.000 2.579 272 S HA 0.465 4.935 4.470 0.000 0.000 0.272 272 S C -1.009 173.603 174.600 0.021 0.000 1.141 272 S CA -1.245 56.967 58.200 0.020 0.000 0.843 272 S CB 1.794 64.994 63.200 0.001 0.000 1.122 272 S HN 0.591 nan 8.310 nan 0.000 0.468 273 K N 1.506 121.901 120.400 -0.007 0.000 2.383 273 K HA 0.193 4.513 4.320 0.000 0.000 0.286 273 K C -0.099 176.494 176.600 -0.013 0.000 1.051 273 K CA -0.533 55.737 56.287 -0.029 0.000 0.974 273 K CB 0.232 32.706 32.500 -0.043 0.000 0.968 273 K HN 0.542 nan 8.250 nan 0.000 0.475 274 N N 3.397 122.092 118.700 -0.007 0.000 2.359 274 N HA -0.127 4.613 4.740 0.000 0.000 0.261 274 N C -0.138 175.368 175.510 -0.006 0.000 1.267 274 N CA 0.462 53.512 53.050 -0.000 0.000 0.864 274 N CB 0.525 39.016 38.487 0.005 0.000 1.063 274 N HN 0.861 nan 8.380 nan 0.000 0.474 284 S N 0.645 116.344 115.700 -0.001 0.000 2.416 284 S HA 0.434 4.904 4.470 0.000 0.000 0.287 284 S C 0.641 175.241 174.600 -0.000 0.000 1.139 284 S CA 0.186 58.385 58.200 -0.001 0.000 1.058 284 S CB 0.900 64.098 63.200 -0.003 0.000 0.967 284 S HN 0.200 nan 8.310 nan 0.000 0.495 285 Q N 2.097 121.898 119.800 0.001 0.000 2.427 285 Q HA 0.065 4.405 4.340 0.000 0.000 0.249 285 Q C 1.324 177.326 176.000 0.003 0.000 0.783 285 Q CA 0.462 56.266 55.803 0.001 0.000 0.978 285 Q CB 0.386 29.125 28.738 0.001 0.000 1.273 285 Q HN 0.813 nan 8.270 nan 0.000 0.524 286 T N -1.733 112.825 114.554 0.007 0.000 3.054 286 T HA 0.205 4.555 4.350 0.000 0.000 0.255 286 T C 1.098 175.809 174.700 0.018 0.000 1.035 286 T CA -0.389 61.719 62.100 0.013 0.000 0.941 286 T CB 0.230 69.108 68.868 0.016 0.000 1.026 286 T HN -0.068 nan 8.240 nan 0.000 0.533 287 R N 2.817 123.325 120.500 0.013 0.000 2.423 287 R HA 0.190 4.530 4.340 0.000 0.000 0.248 287 R C 0.467 176.776 176.300 0.014 0.000 1.019 287 R CA 0.107 56.217 56.100 0.017 0.000 1.119 287 R CB -1.033 29.271 30.300 0.007 0.000 1.176 287 R HN 0.682 nan 8.270 nan 0.000 0.526 288 T N -1.798 112.761 114.554 0.008 0.000 2.848 288 T HA 0.629 4.979 4.350 0.000 0.000 0.285 288 T C 0.314 174.999 174.700 -0.025 0.000 0.995 288 T CA -0.980 61.116 62.100 -0.008 0.000 0.970 288 T CB 1.731 70.591 68.868 -0.013 0.000 0.976 288 T HN 0.215 nan 8.240 nan 0.000 0.441 289 I N 0.131 120.658 120.570 -0.072 0.000 2.392 289 I HA 0.780 4.950 4.170 0.000 0.000 0.295 289 I C -0.184 175.847 176.117 -0.144 0.000 0.985 289 I CA -0.635 60.588 61.300 -0.128 0.000 1.221 289 I CB 1.880 39.687 38.000 -0.321 0.000 1.366 289 I HN 0.653 nan 8.210 nan 0.000 0.467 290 S N 5.570 121.214 115.700 -0.093 0.000 2.652 290 S HA 0.431 4.901 4.470 0.000 0.000 0.252 290 S C -0.637 173.935 174.600 -0.046 0.000 1.219 290 S CA -0.788 57.367 58.200 -0.075 0.000 1.151 290 S CB 0.271 63.444 63.200 -0.044 0.000 1.080 290 S HN 0.598 nan 8.310 nan 0.000 0.481 291 K N 2.790 123.157 120.400 -0.055 0.000 2.166 291 K HA 0.508 4.828 4.320 0.000 0.000 0.245 291 K C -0.191 176.411 176.600 0.003 0.000 0.967 291 K CA -0.816 55.472 56.287 0.002 0.000 0.863 291 K CB 0.773 33.303 32.500 0.050 0.000 1.107 291 K HN 0.526 nan 8.250 nan 0.000 0.436 292 N N 0.017 118.732 118.700 0.025 0.000 2.413 292 N HA 0.368 5.108 4.740 0.000 0.000 0.266 292 N C -0.506 175.024 175.510 0.033 0.000 1.238 292 N CA -0.156 52.907 53.050 0.021 0.000 0.972 292 N CB 0.715 39.215 38.487 0.023 0.000 1.210 292 N HN 0.598 nan 8.380 nan 0.000 0.547 293 T N -3.712 110.858 114.554 0.027 0.000 2.883 293 T HA 0.660 5.010 4.350 0.000 0.000 0.301 293 T C -1.096 173.622 174.700 0.030 0.000 1.158 293 T CA -0.924 61.194 62.100 0.031 0.000 1.007 293 T CB 1.130 70.010 68.868 0.020 0.000 1.186 293 T HN 0.168 nan 8.240 nan 0.000 0.499 294 S N 1.600 117.317 115.700 0.030 0.000 2.669 294 S HA 0.613 5.083 4.470 0.000 0.000 0.315 294 S C -0.183 174.428 174.600 0.019 0.000 1.106 294 S CA -0.714 57.502 58.200 0.026 0.000 1.107 294 S CB 1.084 64.296 63.200 0.019 0.000 0.990 294 S HN 0.854 nan 8.310 nan 0.000 0.471 295 T N 2.610 117.182 114.554 0.031 0.000 2.934 295 T HA 0.775 5.125 4.350 0.000 0.000 0.283 295 T C -0.177 174.522 174.700 -0.002 0.000 1.005 295 T CA -0.823 61.290 62.100 0.021 0.000 1.041 295 T CB 1.265 70.166 68.868 0.055 0.000 1.042 295 T HN 0.650 nan 8.240 nan 0.000 0.505 296 S N 0.767 116.425 115.700 -0.070 0.000 2.586 296 S HA 0.418 4.888 4.470 0.000 0.000 0.296 296 S C -0.762 173.688 174.600 -0.251 0.000 1.120 296 S CA -1.149 56.967 58.200 -0.140 0.000 0.927 296 S CB 0.914 64.067 63.200 -0.079 0.000 1.114 296 S HN 0.692 nan 8.310 nan 0.000 0.453 297 R N 1.124 121.349 120.500 -0.458 0.000 2.740 297 R HA 0.337 4.677 4.340 0.000 0.000 0.263 297 R C 0.869 177.058 176.300 -0.185 0.000 0.997 297 R CA 1.364 57.211 56.100 -0.423 0.000 1.108 297 R CB 0.255 30.311 30.300 -0.407 0.000 0.969 297 R HN 0.924 nan 8.270 nan 0.000 0.431 298 T N -1.699 112.793 114.554 -0.103 0.000 2.724 298 T HA 0.311 4.661 4.350 0.000 0.000 0.274 298 T C -0.443 174.298 174.700 0.069 0.000 0.984 298 T CA -0.610 61.475 62.100 -0.025 0.000 1.024 298 T CB 1.608 70.468 68.868 -0.013 0.000 1.320 298 T HN 0.781 nan 8.240 nan 0.000 0.555 299 H N -0.027 119.009 119.070 -0.057 0.000 3.757 299 H HA 0.262 4.818 4.556 0.000 0.000 0.214 299 H C -0.024 175.329 175.328 0.041 0.000 1.275 299 H CA 0.284 56.305 56.048 -0.046 0.000 1.205 299 H CB -0.599 29.069 29.762 -0.157 0.000 2.906 299 H HN 1.082 nan 8.280 nan 0.000 0.550 300 T N -1.302 113.248 114.554 -0.006 0.000 2.723 300 T HA -0.003 4.347 4.350 0.000 0.000 0.260 300 T C 0.848 175.564 174.700 0.026 0.000 1.019 300 T CA 1.009 63.115 62.100 0.010 0.000 1.155 300 T CB 0.892 69.761 68.868 0.003 0.000 1.024 300 T HN 0.359 nan 8.240 nan 0.000 0.491 301 S N 2.217 117.967 115.700 0.083 0.000 2.561 301 S HA 0.403 4.873 4.470 0.000 0.000 0.282 301 S C 0.238 174.856 174.600 0.030 0.000 1.123 301 S CA -0.928 57.337 58.200 0.108 0.000 1.011 301 S CB 0.758 64.067 63.200 0.182 0.000 1.244 301 S HN 0.864 nan 8.310 nan 0.000 0.503 302 E N 0.102 120.311 120.200 0.015 0.000 2.322 302 E HA 0.374 4.724 4.350 0.000 0.000 0.257 302 E C 0.218 176.839 176.600 0.035 0.000 1.155 302 E CA -0.688 55.716 56.400 0.007 0.000 0.936 302 E CB 0.910 30.617 29.700 0.012 0.000 1.130 302 E HN 0.486 nan 8.360 nan 0.000 0.465 303 V N -1.730 118.188 119.914 0.007 0.000 3.894 303 V HA 0.060 4.180 4.120 0.000 0.000 0.268 303 V C 1.118 177.307 176.094 0.159 0.000 0.956 303 V CA 0.180 62.491 62.300 0.018 0.000 0.843 303 V CB -0.076 31.686 31.823 -0.101 0.000 1.198 303 V HN 0.733 nan 8.190 nan 0.000 0.393 304 H N 0.411 119.474 119.070 -0.012 0.000 2.287 304 H HA 0.411 4.967 4.556 -0.000 0.000 0.309 304 H C 1.294 176.625 175.328 0.005 0.000 1.059 304 H CA 0.569 56.617 56.048 0.000 0.000 1.357 304 H CB 0.217 29.978 29.762 -0.002 0.000 1.409 304 H HN 0.919 nan 8.280 nan 0.000 0.515 305 G N 0.148 109.027 108.800 0.131 0.000 3.643 305 G HA2 -0.078 3.882 3.960 0.000 0.000 0.232 305 G HA3 -0.078 3.882 3.960 0.000 0.000 0.232 305 G C -0.316 174.611 174.900 0.045 0.000 3.381 305 G CA 0.061 45.206 45.100 0.075 0.000 0.783 305 G HN 0.544 nan 8.290 nan 0.000 0.357 306 N N -1.366 117.335 118.700 0.001 0.000 1.863 306 N HA 0.121 4.861 4.740 0.000 0.000 0.241 306 N C 0.819 176.297 175.510 -0.053 0.000 1.395 306 N CA 0.480 53.523 53.050 -0.012 0.000 0.765 306 N CB 0.011 38.498 38.487 -0.000 0.000 1.120 306 N HN 0.930 nan 8.380 nan 0.000 0.510 307 A N 2.121 124.885 122.820 -0.093 0.000 2.526 307 A HA 0.090 4.410 4.320 0.000 0.000 0.267 307 A C 0.271 177.776 177.584 -0.133 0.000 1.095 307 A CA 0.174 52.139 52.037 -0.121 0.000 0.775 307 A CB -0.563 18.344 19.000 -0.156 0.000 1.036 307 A HN 0.285 nan 8.150 nan 0.000 0.510 308 E N 1.663 121.809 120.200 -0.089 0.000 2.406 308 E HA 0.176 4.526 4.350 0.000 0.000 0.247 308 E C 0.119 176.661 176.600 -0.096 0.000 1.160 308 E CA 0.046 56.403 56.400 -0.072 0.000 0.950 308 E CB -0.095 29.584 29.700 -0.036 0.000 0.993 308 E HN 0.557 nan 8.360 nan 0.000 0.472 309 V N 1.562 121.373 119.914 -0.170 0.000 2.483 309 V HA 0.237 4.357 4.120 0.000 0.000 0.295 309 V C 0.492 176.518 176.094 -0.113 0.000 1.035 309 V CA -1.230 60.942 62.300 -0.215 0.000 0.896 309 V CB 1.234 32.653 31.823 -0.673 0.000 0.986 309 V HN 0.630 nan 8.190 nan 0.000 0.447 310 H N 3.677 122.691 119.070 -0.094 0.000 3.073 310 H HA 0.146 4.702 4.556 -0.000 0.000 0.340 310 H C 1.361 176.696 175.328 0.011 0.000 1.054 310 H CA 0.269 56.301 56.048 -0.027 0.000 1.372 310 H CB 0.526 30.279 29.762 -0.015 0.000 1.314 310 H HN 0.955 nan 8.280 nan 0.000 0.603 311 A N 2.930 125.789 122.820 0.066 0.000 2.042 311 A HA -0.199 4.121 4.320 0.000 0.000 0.222 311 A C 2.100 179.687 177.584 0.004 0.000 1.167 311 A CA 1.680 53.752 52.037 0.058 0.000 0.649 311 A CB -0.807 18.248 19.000 0.092 0.000 0.809 311 A HN 0.721 nan 8.150 nan 0.000 0.457 312 S N -1.162 114.522 115.700 -0.026 0.000 2.881 312 S HA 0.101 4.571 4.470 0.000 0.000 0.228 312 S C 0.832 175.314 174.600 -0.195 0.000 0.965 312 S CA 0.205 58.387 58.200 -0.030 0.000 0.998 312 S CB -0.561 62.735 63.200 0.161 0.000 0.795 312 S HN 0.612 nan 8.310 nan 0.000 0.518 313 F N 0.590 120.239 119.950 -0.502 0.000 2.446 313 F HA 0.339 4.866 4.527 -0.000 0.000 0.292 313 F C 0.441 175.928 175.800 -0.522 0.000 1.096 313 F CA -0.036 57.584 58.000 -0.633 0.000 1.438 313 F CB 0.140 38.606 39.000 -0.890 0.000 1.107 313 F HN 0.166 nan 8.300 nan 0.000 0.546 314 F N 1.423 121.254 119.950 -0.198 0.000 2.898 314 F HA 0.243 4.770 4.527 -0.000 0.000 0.290 314 F C 0.271 175.972 175.800 -0.166 0.000 1.195 314 F CA -0.820 57.032 58.000 -0.246 0.000 1.387 314 F CB -0.906 38.034 39.000 -0.100 0.000 0.976 314 F HN -0.155 nan 8.300 nan 0.000 0.510 315 D N -0.327 120.038 120.400 -0.058 0.000 2.569 315 D HA 0.391 5.031 4.640 0.000 0.000 0.266 315 D C 0.309 176.574 176.300 -0.059 0.000 1.164 315 D CA -0.470 53.512 54.000 -0.029 0.000 1.071 315 D CB 1.945 42.733 40.800 -0.019 0.000 1.183 315 D HN -0.106 nan 8.370 nan 0.000 0.613 316 I N 0.947 121.496 120.570 -0.035 0.000 2.363 316 I HA 0.170 4.340 4.170 0.000 0.000 0.292 316 I C 1.516 177.611 176.117 -0.037 0.000 1.075 316 I CA 0.266 61.544 61.300 -0.037 0.000 1.333 316 I CB 0.437 38.424 38.000 -0.021 0.000 1.415 316 I HN 0.699 nan 8.210 nan 0.000 0.502 317 G N 4.738 113.507 108.800 -0.050 0.000 2.480 317 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 317 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 317 G C 0.814 175.692 174.900 -0.037 0.000 1.073 317 G CA 0.113 45.191 45.100 -0.037 0.000 0.643 317 G HN 0.900 nan 8.290 nan 0.000 0.525 318 G N -0.554 108.223 108.800 -0.039 0.000 2.346 318 G HA2 0.520 4.480 3.960 0.000 0.000 0.275 318 G HA3 0.520 4.480 3.960 0.000 0.000 0.275 318 G C 1.078 175.948 174.900 -0.050 0.000 1.190 318 G CA 1.161 46.249 45.100 -0.020 0.000 1.015 318 G HN 1.478 nan 8.290 nan 0.000 0.441 319 S N 0.273 115.986 115.700 0.021 0.000 2.723 319 S HA -0.241 4.229 4.470 0.000 0.000 0.261 319 S C 1.150 175.754 174.600 0.007 0.000 1.294 319 S CA 1.057 59.301 58.200 0.073 0.000 1.467 319 S CB -1.199 62.051 63.200 0.083 0.000 1.849 319 S HN 0.806 nan 8.310 nan 0.000 0.672 320 V N 3.527 123.353 119.914 -0.146 0.000 2.070 320 V HA 0.082 4.202 4.120 0.000 0.000 0.239 320 V C 1.502 177.546 176.094 -0.084 0.000 1.472 320 V CA 0.806 62.972 62.300 -0.224 0.000 1.453 320 V CB -0.224 31.454 31.823 -0.242 0.000 1.503 320 V HN 0.740 nan 8.190 nan 0.000 0.501 321 S N 2.111 117.804 115.700 -0.011 0.000 2.595 321 S HA 0.072 4.542 4.470 0.000 0.000 0.235 321 S C 1.534 176.100 174.600 -0.056 0.000 0.974 321 S CA 0.365 58.562 58.200 -0.005 0.000 0.942 321 S CB -0.329 62.887 63.200 0.026 0.000 0.766 321 S HN 1.686 nan 8.310 nan 0.000 0.536 322 A N -0.025 122.741 122.820 -0.089 0.000 2.832 322 A HA 0.039 4.359 4.320 0.000 0.000 0.280 322 A C 1.816 179.204 177.584 -0.328 0.000 1.464 322 A CA 1.194 53.139 52.037 -0.154 0.000 0.804 322 A CB -2.180 16.751 19.000 -0.114 0.000 1.020 322 A HN 2.117 nan 8.150 nan 0.000 0.563 323 G N -2.427 106.217 108.800 -0.259 0.000 3.909 323 G HA2 -0.020 3.940 3.960 0.000 0.000 0.218 323 G HA3 -0.020 3.940 3.960 0.000 0.000 0.218 323 G C 0.155 174.856 174.900 -0.333 0.000 1.404 323 G CA 0.767 45.628 45.100 -0.398 0.000 0.905 323 G HN 2.253 nan 8.290 nan 0.000 0.589 324 F N 0.808 120.712 119.950 -0.078 0.000 2.591 324 F HA 0.884 5.411 4.527 0.000 0.000 0.309 324 F C 0.009 175.774 175.800 -0.058 0.000 1.098 324 F CA -0.938 56.945 58.000 -0.195 0.000 0.937 324 F CB 1.341 39.976 39.000 -0.609 0.000 1.250 324 F HN 0.870 nan 8.300 nan 0.000 0.447 325 S N 0.469 116.291 115.700 0.204 0.000 2.911 325 S HA 0.558 5.028 4.470 0.000 0.000 0.319 325 S C -1.272 173.432 174.600 0.174 0.000 1.154 325 S CA -1.210 57.103 58.200 0.189 0.000 0.857 325 S CB 1.077 64.341 63.200 0.107 0.000 1.279 325 S HN 0.606 nan 8.310 nan 0.000 0.593 326 N N 1.679 120.463 118.700 0.139 0.000 2.420 326 N HA 0.472 5.212 4.740 0.000 0.000 0.262 326 N C -0.831 174.738 175.510 0.098 0.000 1.144 326 N CA 0.332 53.458 53.050 0.127 0.000 0.952 326 N CB 0.964 39.518 38.487 0.111 0.000 1.081 326 N HN 0.653 nan 8.380 nan 0.000 0.480 327 S N 2.366 118.126 115.700 0.100 0.000 2.799 327 S HA 0.037 4.507 4.470 0.000 0.000 0.303 327 S C -1.844 172.807 174.600 0.086 0.000 0.835 327 S CA -0.876 57.373 58.200 0.081 0.000 0.783 327 S CB 0.127 63.368 63.200 0.067 0.000 0.985 327 S HN 0.444 nan 8.310 nan 0.000 0.507 328 N N 2.569 121.320 118.700 0.085 0.000 2.444 328 N HA 0.394 5.134 4.740 0.000 0.000 0.271 328 N C -0.897 174.657 175.510 0.072 0.000 1.069 328 N CA -0.104 52.998 53.050 0.086 0.000 0.965 328 N CB 1.677 40.230 38.487 0.109 0.000 1.092 328 N HN 0.476 nan 8.380 nan 0.000 0.476 329 S N 0.998 116.728 115.700 0.050 0.000 2.721 329 S HA 0.282 4.752 4.470 0.000 0.000 0.264 329 S C -0.256 174.340 174.600 -0.007 0.000 1.161 329 S CA -0.768 57.450 58.200 0.031 0.000 1.113 329 S CB -0.015 63.202 63.200 0.027 0.000 1.079 329 S HN 0.521 nan 8.310 nan 0.000 0.479 330 S N 3.311 119.004 115.700 -0.011 0.000 2.681 330 S HA 0.809 5.279 4.470 0.000 0.000 0.270 330 S C -0.172 174.406 174.600 -0.037 0.000 1.209 330 S CA -0.481 57.678 58.200 -0.070 0.000 0.988 330 S CB 1.321 64.503 63.200 -0.031 0.000 1.006 330 S HN 0.612 nan 8.310 nan 0.000 0.558 331 T N 0.840 115.366 114.554 -0.048 0.000 3.071 331 T HA 0.540 4.890 4.350 0.000 0.000 0.311 331 T C -0.457 174.233 174.700 -0.018 0.000 1.042 331 T CA -0.670 61.415 62.100 -0.025 0.000 1.028 331 T CB 1.235 70.088 68.868 -0.024 0.000 1.068 331 T HN 1.008 nan 8.240 nan 0.000 0.451 332 V N 0.505 120.416 119.914 -0.005 0.000 2.975 332 V HA 1.070 5.190 4.120 0.000 0.000 0.318 332 V C -0.344 175.753 176.094 0.005 0.000 1.077 332 V CA -1.101 61.200 62.300 0.003 0.000 1.000 332 V CB 1.460 33.287 31.823 0.007 0.000 1.066 332 V HN 1.126 nan 8.190 nan 0.000 0.452 333 A N 3.309 126.138 122.820 0.014 0.000 2.422 333 A HA 0.844 5.164 4.320 0.000 0.000 0.302 333 A C -0.771 176.842 177.584 0.048 0.000 1.041 333 A CA -0.757 51.292 52.037 0.021 0.000 0.708 333 A CB 1.242 20.246 19.000 0.006 0.000 1.257 333 A HN 0.909 nan 8.150 nan 0.000 0.414 334 I N 2.060 122.676 120.570 0.078 0.000 2.342 334 I HA 0.139 4.309 4.170 0.000 0.000 0.291 334 I C 0.248 176.468 176.117 0.172 0.000 1.010 334 I CA -0.562 60.809 61.300 0.119 0.000 1.308 334 I CB 1.199 39.301 38.000 0.170 0.000 1.400 334 I HN 0.691 nan 8.210 nan 0.000 0.488 335 D N 7.024 127.520 120.400 0.160 0.000 2.554 335 D HA -0.171 4.469 4.640 0.000 0.000 0.251 335 D C 1.280 177.741 176.300 0.269 0.000 1.213 335 D CA 0.358 54.477 54.000 0.198 0.000 0.900 335 D CB 0.619 41.495 40.800 0.126 0.000 1.135 335 D HN 0.609 nan 8.370 nan 0.000 0.522 336 H N 1.808 120.953 119.070 0.124 0.000 2.551 336 H HA 0.087 4.643 4.556 0.000 0.000 0.266 336 H C 0.366 175.803 175.328 0.180 0.000 0.977 336 H CA -0.349 55.787 56.048 0.147 0.000 1.163 336 H CB -0.105 29.712 29.762 0.091 0.000 1.381 336 H HN 0.058 nan 8.280 nan 0.000 0.581 337 S N 0.451 115.994 115.700 -0.262 0.000 2.618 337 S HA 0.286 4.756 4.470 0.000 0.000 0.254 337 S C 0.833 175.420 174.600 -0.022 0.000 1.284 337 S CA -0.538 57.525 58.200 -0.228 0.000 0.975 337 S CB 0.567 63.697 63.200 -0.117 0.000 1.022 337 S HN 0.216 nan 8.310 nan 0.000 0.571 338 L N 0.199 121.435 121.223 0.022 0.000 2.387 338 L HA 0.474 4.814 4.340 0.000 0.000 0.266 338 L C 1.135 178.053 176.870 0.080 0.000 1.059 338 L CA -0.207 54.673 54.840 0.066 0.000 0.801 338 L CB 1.421 43.531 42.059 0.084 0.000 1.223 338 L HN 0.653 nan 8.230 nan 0.000 0.456 339 S N -0.342 115.408 115.700 0.082 0.000 2.769 339 S HA 0.411 4.881 4.470 0.000 0.000 0.258 339 S C 0.373 175.002 174.600 0.049 0.000 1.080 339 S CA -0.271 57.965 58.200 0.061 0.000 0.943 339 S CB 0.461 63.700 63.200 0.065 0.000 0.893 339 S HN 0.429 nan 8.310 nan 0.000 0.490 340 L N -0.103 121.156 121.223 0.061 0.000 2.606 340 L HA 0.757 5.097 4.340 0.000 0.000 0.255 340 L C 1.414 178.316 176.870 0.053 0.000 1.501 340 L CA -0.453 54.416 54.840 0.049 0.000 1.593 340 L CB 0.160 42.251 42.059 0.053 0.000 2.049 340 L HN 0.189 nan 8.230 nan 0.000 0.576 341 A N 0.030 122.877 122.820 0.045 0.000 3.470 341 A HA 0.212 4.532 4.320 0.000 0.000 0.174 341 A C 1.311 178.918 177.584 0.037 0.000 1.652 341 A CA 0.755 52.818 52.037 0.043 0.000 0.777 341 A CB -1.441 17.579 19.000 0.033 0.000 1.128 341 A HN 0.762 nan 8.150 nan 0.000 0.452 342 G N 0.790 109.605 108.800 0.026 0.000 3.374 342 G HA2 0.345 4.305 3.960 0.000 0.000 0.252 342 G HA3 0.345 4.305 3.960 0.000 0.000 0.252 342 G C 0.302 175.211 174.900 0.016 0.000 1.326 342 G CA 0.339 45.444 45.100 0.010 0.000 1.133 342 G HN 0.790 nan 8.290 nan 0.000 0.528 343 E N -0.240 119.981 120.200 0.035 0.000 2.492 343 E HA 0.149 4.499 4.350 0.000 0.000 0.266 343 E C 0.023 176.650 176.600 0.044 0.000 1.047 343 E CA -0.122 56.314 56.400 0.061 0.000 0.968 343 E CB 0.715 30.474 29.700 0.098 0.000 0.960 343 E HN 0.233 nan 8.360 nan 0.000 0.452 344 R N 1.229 121.771 120.500 0.071 0.000 2.560 344 R HA 0.136 4.476 4.340 0.000 0.000 0.267 344 R C -1.573 174.775 176.300 0.080 0.000 1.150 344 R CA -0.057 56.073 56.100 0.051 0.000 0.997 344 R CB 1.549 31.868 30.300 0.031 0.000 1.250 344 R HN 0.747 nan 8.270 nan 0.000 0.433 345 T N 4.378 118.960 114.554 0.047 0.000 1.247 345 T HA -0.132 4.218 4.350 0.000 0.000 0.692 345 T C 0.946 175.775 174.700 0.215 0.000 0.971 345 T CA 0.968 63.100 62.100 0.053 0.000 3.665 345 T CB -0.394 68.519 68.868 0.076 0.000 2.085 345 T HN 0.649 nan 8.240 nan 0.000 0.386 346 W N 1.839 123.238 121.300 0.166 0.000 2.276 346 W HA -0.248 4.412 4.660 -0.000 0.000 0.307 346 W C 2.391 179.065 176.519 0.260 0.000 1.240 346 W CA 1.193 58.681 57.345 0.239 0.000 1.249 346 W CB -1.660 27.993 29.460 0.321 0.000 1.140 346 W HN 0.995 nan 8.180 nan 0.000 0.519 347 A N 0.651 123.755 122.820 0.473 0.000 1.862 347 A HA -0.311 4.009 4.320 0.000 0.000 0.217 347 A C 1.896 179.595 177.584 0.191 0.000 1.251 347 A CA 2.519 54.730 52.037 0.290 0.000 0.673 347 A CB -1.290 17.870 19.000 0.267 0.000 0.843 347 A HN 0.412 nan 8.150 nan 0.000 0.458 348 E N -1.150 119.147 120.200 0.162 0.000 2.233 348 E HA -0.177 4.173 4.350 0.000 0.000 0.199 348 E C 2.079 178.747 176.600 0.112 0.000 1.004 348 E CA 1.563 58.030 56.400 0.112 0.000 0.819 348 E CB -0.467 29.290 29.700 0.094 0.000 0.738 348 E HN 0.712 nan 8.360 nan 0.000 0.478 349 T N 0.789 115.439 114.554 0.161 0.000 2.674 349 T HA -0.147 4.203 4.350 0.000 0.000 0.265 349 T C 1.904 176.672 174.700 0.113 0.000 1.039 349 T CA 1.282 63.473 62.100 0.153 0.000 1.150 349 T CB -0.071 68.936 68.868 0.231 0.000 0.864 349 T HN 0.136 nan 8.240 nan 0.000 0.427 350 M N -0.200 119.473 119.600 0.122 0.000 2.276 350 M HA 0.254 4.734 4.480 0.000 0.000 0.262 350 M C 1.431 177.742 176.300 0.020 0.000 1.098 350 M CA 1.063 56.397 55.300 0.057 0.000 1.167 350 M CB 0.381 33.003 32.600 0.037 0.000 1.337 350 M HN 0.471 nan 8.290 nan 0.000 0.446 351 G N 1.799 110.608 108.800 0.016 0.000 2.618 351 G HA2 -0.085 3.875 3.960 0.000 0.000 0.180 351 G HA3 -0.085 3.875 3.960 0.000 0.000 0.180 351 G C -0.685 174.187 174.900 -0.045 0.000 1.092 351 G CA -0.697 44.401 45.100 -0.004 0.000 0.856 351 G HN 0.261 nan 8.290 nan 0.000 0.496 352 L N 0.936 122.126 121.223 -0.054 0.000 2.282 352 L HA 0.533 4.873 4.340 0.000 0.000 0.288 352 L C -0.152 176.649 176.870 -0.114 0.000 1.033 352 L CA -1.008 53.778 54.840 -0.091 0.000 0.807 352 L CB 1.243 43.175 42.059 -0.212 0.000 1.209 352 L HN 0.177 nan 8.230 nan 0.000 0.423 353 N N 0.998 119.526 118.700 -0.286 0.000 2.335 353 N HA 0.278 5.018 4.740 0.000 0.000 0.304 353 N C 0.815 175.899 175.510 -0.711 0.000 1.135 353 N CA -0.488 52.248 53.050 -0.522 0.000 0.817 353 N CB 1.977 40.303 38.487 -0.268 0.000 1.294 353 N HN 0.477 nan 8.380 nan 0.000 0.497 354 T N 1.379 115.366 114.554 -0.944 0.000 2.719 354 T HA -0.289 4.061 4.350 0.000 0.000 0.254 354 T C 1.124 175.687 174.700 -0.229 0.000 1.106 354 T CA 2.352 64.115 62.100 -0.560 0.000 1.146 354 T CB -0.302 68.405 68.868 -0.269 0.000 0.839 354 T HN 0.730 nan 8.240 nan 0.000 0.473 355 A N 2.010 124.722 122.820 -0.180 0.000 3.105 355 A HA 0.348 4.668 4.320 0.000 0.000 0.272 355 A C -0.030 177.508 177.584 -0.077 0.000 1.466 355 A CA -0.348 51.635 52.037 -0.090 0.000 1.101 355 A CB 0.009 18.966 19.000 -0.071 0.000 1.065 355 A HN 0.347 nan 8.150 nan 0.000 0.643 356 D N -0.038 120.318 120.400 -0.073 0.000 2.547 356 D HA 0.522 5.162 4.640 0.000 0.000 0.231 356 D C -0.534 175.766 176.300 0.000 0.000 1.099 356 D CA 0.053 54.024 54.000 -0.048 0.000 0.901 356 D CB 2.206 42.955 40.800 -0.085 0.000 1.478 356 D HN 0.291 nan 8.370 nan 0.000 0.471 357 T N -2.131 112.421 114.554 -0.002 0.000 2.841 357 T HA 0.767 5.117 4.350 0.000 0.000 0.283 357 T C -0.612 174.096 174.700 0.013 0.000 1.000 357 T CA -0.864 61.251 62.100 0.024 0.000 0.977 357 T CB 1.789 70.672 68.868 0.025 0.000 0.979 357 T HN 0.363 nan 8.240 nan 0.000 0.446 358 A N 3.641 126.491 122.820 0.051 0.000 2.318 358 A HA 0.754 5.074 4.320 0.000 0.000 0.324 358 A C 0.297 177.938 177.584 0.095 0.000 1.170 358 A CA -1.243 50.839 52.037 0.075 0.000 0.810 358 A CB 0.757 19.866 19.000 0.181 0.000 1.198 358 A HN 1.021 nan 8.150 nan 0.000 0.484 359 R N 2.182 122.720 120.500 0.063 0.000 2.265 359 R HA 0.654 4.994 4.340 0.000 0.000 0.319 359 R C -0.920 175.404 176.300 0.040 0.000 1.006 359 R CA -0.628 55.499 56.100 0.045 0.000 0.880 359 R CB 0.894 31.209 30.300 0.025 0.000 1.077 359 R HN 0.461 nan 8.270 nan 0.000 0.454 360 L N 2.188 123.429 121.223 0.029 0.000 2.360 360 L HA 0.547 4.887 4.340 0.000 0.000 0.271 360 L C -0.897 175.969 176.870 -0.006 0.000 1.057 360 L CA -0.322 54.520 54.840 0.004 0.000 0.803 360 L CB 1.518 43.576 42.059 -0.001 0.000 1.207 360 L HN 0.910 nan 8.230 nan 0.000 0.445 361 N N 2.361 121.048 118.700 -0.021 0.000 2.504 361 N HA 0.785 5.525 4.740 0.000 0.000 0.268 361 N C -2.088 173.404 175.510 -0.030 0.000 1.184 361 N CA 0.159 53.197 53.050 -0.020 0.000 0.875 361 N CB 2.254 40.732 38.487 -0.015 0.000 1.630 361 N HN 0.997 nan 8.380 nan 0.000 0.486 362 A N 1.657 124.461 122.820 -0.026 0.000 2.586 362 A HA 0.544 4.864 4.320 0.000 0.000 0.290 362 A C -1.817 175.750 177.584 -0.028 0.000 1.086 362 A CA -0.747 51.272 52.037 -0.030 0.000 0.665 362 A CB 1.134 20.113 19.000 -0.034 0.000 1.279 362 A HN 0.587 nan 8.150 nan 0.000 0.423 363 N N 0.727 119.411 118.700 -0.027 0.000 2.446 363 N HA 0.586 5.326 4.740 0.000 0.000 0.265 363 N C -1.073 174.416 175.510 -0.034 0.000 0.975 363 N CA -0.059 52.976 53.050 -0.025 0.000 0.928 363 N CB 1.429 39.907 38.487 -0.015 0.000 1.160 363 N HN 0.722 nan 8.380 nan 0.000 0.495 364 I N -0.871 119.662 120.570 -0.060 0.000 3.002 364 I HA 0.689 4.859 4.170 0.000 0.000 0.310 364 I C -0.471 175.574 176.117 -0.121 0.000 1.087 364 I CA -1.045 60.195 61.300 -0.099 0.000 1.017 364 I CB 1.763 39.664 38.000 -0.165 0.000 1.226 364 I HN 0.279 nan 8.210 nan 0.000 0.443 365 R N 2.488 122.914 120.500 -0.123 0.000 2.574 365 R HA 0.534 4.874 4.340 0.000 0.000 0.288 365 R C -1.814 174.394 176.300 -0.153 0.000 1.004 365 R CA -0.774 55.294 56.100 -0.054 0.000 0.895 365 R CB 0.837 31.212 30.300 0.125 0.000 1.191 365 R HN 0.554 nan 8.270 nan 0.000 0.444 366 Y N 1.071 121.391 120.300 0.032 0.000 2.397 366 Y HA 0.348 4.898 4.550 -0.000 0.000 0.335 366 Y C 0.462 176.265 175.900 -0.161 0.000 1.213 366 Y CA -0.181 57.853 58.100 -0.110 0.000 1.391 366 Y CB 1.400 39.754 38.460 -0.176 0.000 1.293 366 Y HN 0.355 nan 8.280 nan 0.000 0.557 367 V N 4.107 123.869 119.914 -0.253 0.000 2.655 367 V HA 0.324 4.444 4.120 0.000 0.000 0.301 367 V C -1.221 174.585 176.094 -0.480 0.000 1.082 367 V CA -0.851 61.157 62.300 -0.486 0.000 0.899 367 V CB 1.650 32.877 31.823 -0.993 0.000 1.014 367 V HN 0.865 nan 8.190 nan 0.000 0.429 368 N N 3.625 122.133 118.700 -0.320 0.000 2.514 368 N HA 0.359 5.099 4.740 0.000 0.000 0.277 368 N C 0.435 175.811 175.510 -0.222 0.000 1.126 368 N CA 0.949 53.839 53.050 -0.266 0.000 0.978 368 N CB 1.952 40.313 38.487 -0.209 0.000 1.106 368 N HN 0.698 nan 8.380 nan 0.000 0.461 369 T N 0.884 115.333 114.554 -0.175 0.000 2.975 369 T HA 0.322 4.672 4.350 0.000 0.000 0.261 369 T C 0.953 175.590 174.700 -0.104 0.000 0.984 369 T CA 0.385 62.424 62.100 -0.101 0.000 0.911 369 T CB -0.424 68.434 68.868 -0.017 0.000 1.127 369 T HN 0.542 nan 8.240 nan 0.000 0.514 370 G N 1.239 109.935 108.800 -0.174 0.000 2.679 370 G HA2 0.206 4.166 3.960 0.000 0.000 0.158 370 G HA3 0.206 4.166 3.960 0.000 0.000 0.158 370 G C 1.076 175.913 174.900 -0.106 0.000 1.702 370 G CA 1.406 46.379 45.100 -0.211 0.000 1.041 370 G HN 0.488 nan 8.290 nan 0.000 0.507 371 T N -3.902 110.604 114.554 -0.079 0.000 3.041 371 T HA 0.633 4.983 4.350 0.000 0.000 0.276 371 T C 0.347 175.054 174.700 0.011 0.000 0.948 371 T CA 0.791 62.885 62.100 -0.009 0.000 0.885 371 T CB 0.330 69.227 68.868 0.047 0.000 1.175 371 T HN 0.984 nan 8.240 nan 0.000 0.529 372 A N 2.295 125.116 122.820 0.001 0.000 2.384 372 A HA 0.951 5.271 4.320 0.000 0.000 0.312 372 A C -3.082 174.541 177.584 0.065 0.000 1.113 372 A CA -2.108 49.995 52.037 0.110 0.000 0.779 372 A CB 1.740 20.893 19.000 0.256 0.000 1.307 372 A HN 0.199 nan 8.150 nan 0.000 0.436 373 P HA 0.671 nan 4.420 nan 0.000 0.289 373 P C -1.193 176.284 177.300 0.295 0.000 1.293 373 P CA -0.494 62.703 63.100 0.160 0.000 0.897 373 P CB 1.578 33.374 31.700 0.160 0.000 1.166 374 I N 1.663 122.308 120.570 0.125 0.000 2.404 374 I HA 0.252 4.422 4.170 0.000 0.000 0.293 374 I C 0.480 176.708 176.117 0.184 0.000 0.992 374 I CA -0.673 60.758 61.300 0.217 0.000 1.149 374 I CB 1.653 39.628 38.000 -0.041 0.000 1.315 374 I HN 0.305 nan 8.210 nan 0.000 0.446 375 Y N 4.365 124.749 120.300 0.139 0.000 2.462 375 Y HA 0.054 4.604 4.550 0.000 0.000 0.261 375 Y C 1.302 177.245 175.900 0.071 0.000 1.146 375 Y CA -0.155 58.006 58.100 0.102 0.000 1.283 375 Y CB -0.001 38.524 38.460 0.108 0.000 1.090 375 Y HN 0.677 nan 8.280 nan 0.000 0.526 376 N N -2.068 116.737 118.700 0.176 0.000 2.946 376 N HA 0.037 4.777 4.740 0.000 0.000 0.245 376 N C -0.460 175.057 175.510 0.011 0.000 1.492 376 N CA -0.138 52.968 53.050 0.094 0.000 1.365 376 N CB 0.355 38.906 38.487 0.107 0.000 0.872 376 N HN -0.221 nan 8.380 nan 0.000 0.966 377 V N 2.871 122.797 119.914 0.020 0.000 2.458 377 V HA 0.076 4.196 4.120 0.000 0.000 0.287 377 V C 0.372 176.399 176.094 -0.112 0.000 1.009 377 V CA -0.032 62.248 62.300 -0.033 0.000 1.091 377 V CB -0.632 31.201 31.823 0.016 0.000 0.960 377 V HN 0.213 nan 8.190 nan 0.000 0.476 378 L N 8.411 129.478 121.223 -0.259 0.000 2.468 378 L HA 0.460 4.800 4.340 0.000 0.000 0.254 378 L C -1.917 174.741 176.870 -0.353 0.000 1.171 378 L CA -1.467 53.086 54.840 -0.479 0.000 0.809 378 L CB 0.001 41.520 42.059 -0.900 0.000 1.155 378 L HN 0.422 nan 8.230 nan 0.000 0.473 379 P HA 0.156 nan 4.420 nan 0.000 0.274 379 P C -0.930 176.326 177.300 -0.074 0.000 1.237 379 P CA -0.283 62.737 63.100 -0.134 0.000 0.793 379 P CB 0.363 32.014 31.700 -0.083 0.000 0.977 380 T N 0.499 115.065 114.554 0.021 0.000 3.477 380 T HA 0.189 4.539 4.350 0.000 0.000 0.347 380 T C 0.253 174.997 174.700 0.074 0.000 1.567 380 T CA -0.121 62.005 62.100 0.043 0.000 1.169 380 T CB -0.772 68.118 68.868 0.037 0.000 1.196 380 T HN 0.290 nan 8.240 nan 0.000 0.768 381 T N 2.632 117.255 114.554 0.114 0.000 2.869 381 T HA 0.391 4.741 4.350 0.000 0.000 0.295 381 T C 0.312 175.055 174.700 0.072 0.000 0.987 381 T CA -0.666 61.498 62.100 0.107 0.000 1.109 381 T CB 0.278 69.233 68.868 0.144 0.000 0.932 381 T HN 0.493 nan 8.240 nan 0.000 0.518 382 S N 5.483 121.215 115.700 0.053 0.000 2.449 382 S HA 0.520 4.990 4.470 0.000 0.000 0.310 382 S C -0.410 174.206 174.600 0.028 0.000 1.096 382 S CA -1.015 57.207 58.200 0.037 0.000 1.095 382 S CB 1.040 64.260 63.200 0.033 0.000 1.007 382 S HN 0.807 nan 8.310 nan 0.000 0.474 383 L N 4.472 125.707 121.223 0.020 0.000 2.281 383 L HA 0.577 4.917 4.340 0.000 0.000 0.285 383 L C -1.070 175.807 176.870 0.011 0.000 1.074 383 L CA -0.448 54.399 54.840 0.012 0.000 0.817 383 L CB 0.646 42.708 42.059 0.005 0.000 1.168 383 L HN 0.638 nan 8.230 nan 0.000 0.434 384 V N 5.342 125.262 119.914 0.010 0.000 2.919 384 V HA 0.481 4.601 4.120 0.000 0.000 0.316 384 V C -0.626 175.471 176.094 0.004 0.000 1.077 384 V CA -0.821 61.484 62.300 0.008 0.000 0.977 384 V CB 2.097 33.925 31.823 0.008 0.000 1.039 384 V HN 0.600 nan 8.190 nan 0.000 0.441 385 L N 3.120 124.345 121.223 0.004 0.000 2.415 385 L HA 0.891 5.231 4.340 0.000 0.000 0.268 385 L C 0.127 176.996 176.870 -0.002 0.000 0.984 385 L CA 1.303 56.144 54.840 0.001 0.000 0.853 385 L CB 0.537 42.599 42.059 0.005 0.000 1.215 385 L HN 1.112 nan 8.230 nan 0.000 0.419 386 G N 4.516 113.312 108.800 -0.006 0.000 2.578 386 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 386 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 386 G C 0.386 175.279 174.900 -0.012 0.000 1.176 386 G CA 0.124 45.218 45.100 -0.011 0.000 0.968 386 G HN 0.610 nan 8.290 nan 0.000 0.583 387 K N 1.215 121.606 120.400 -0.014 0.000 2.354 387 K HA 0.214 4.534 4.320 0.000 0.000 0.194 387 K C 1.267 177.859 176.600 -0.012 0.000 1.038 387 K CA 1.116 57.394 56.287 -0.016 0.000 1.052 387 K CB 0.263 32.749 32.500 -0.022 0.000 0.861 387 K HN 0.594 nan 8.250 nan 0.000 0.535 388 N N -1.616 117.079 118.700 -0.008 0.000 1.839 388 N HA -0.081 4.659 4.740 0.000 0.000 0.232 388 N C -0.557 174.953 175.510 -0.000 0.000 1.425 388 N CA -0.320 52.727 53.050 -0.006 0.000 0.743 388 N CB -0.034 38.446 38.487 -0.010 0.000 1.044 388 N HN -0.148 nan 8.380 nan 0.000 0.519 389 Q N 2.032 121.833 119.800 0.001 0.000 2.337 389 Q HA 0.118 4.458 4.340 0.000 0.000 0.255 389 Q C -0.334 175.671 176.000 0.009 0.000 1.205 389 Q CA 0.329 56.136 55.803 0.007 0.000 0.902 389 Q CB 0.009 28.753 28.738 0.010 0.000 1.433 389 Q HN 0.423 nan 8.270 nan 0.000 0.471 390 T N -0.353 114.207 114.554 0.011 0.000 2.814 390 T HA 0.261 4.611 4.350 0.000 0.000 0.297 390 T C 0.921 175.631 174.700 0.016 0.000 0.956 390 T CA -0.557 61.551 62.100 0.013 0.000 1.123 390 T CB 0.639 69.515 68.868 0.013 0.000 0.902 390 T HN 0.518 nan 8.240 nan 0.000 0.528 391 L N 1.912 123.144 121.223 0.015 0.000 2.477 391 L HA 0.516 4.856 4.340 0.000 0.000 0.220 391 L C 1.246 178.127 176.870 0.017 0.000 1.106 391 L CA 0.175 55.026 54.840 0.018 0.000 0.851 391 L CB -0.381 41.687 42.059 0.015 0.000 0.994 391 L HN 1.031 nan 8.230 nan 0.000 0.462 392 A N -0.537 122.293 122.820 0.016 0.000 2.441 392 A HA 0.485 4.805 4.320 0.000 0.000 0.295 392 A C -0.846 176.749 177.584 0.019 0.000 0.992 392 A CA -0.170 51.878 52.037 0.017 0.000 0.603 392 A CB 0.413 19.422 19.000 0.015 0.000 1.385 392 A HN -0.029 nan 8.150 nan 0.000 0.470 393 T N 0.137 114.704 114.554 0.022 0.000 3.038 393 T HA 0.591 4.941 4.350 0.000 0.000 0.344 393 T C -0.262 174.458 174.700 0.034 0.000 1.054 393 T CA -0.055 62.062 62.100 0.028 0.000 1.092 393 T CB -0.383 68.502 68.868 0.027 0.000 1.031 393 T HN 1.470 nan 8.240 nan 0.000 0.482 394 I N 0.736 121.331 120.570 0.042 0.000 2.416 394 I HA 0.557 4.727 4.170 0.000 0.000 0.288 394 I C 0.187 176.355 176.117 0.084 0.000 1.051 394 I CA -0.483 60.851 61.300 0.057 0.000 1.375 394 I CB 0.884 38.914 38.000 0.050 0.000 1.407 394 I HN 0.662 nan 8.210 nan 0.000 0.516 395 K N 5.754 126.194 120.400 0.067 0.000 3.200 395 K HA 0.485 4.805 4.320 0.000 0.000 0.179 395 K C -0.447 176.166 176.600 0.023 0.000 1.153 395 K CA -0.425 55.889 56.287 0.044 0.000 0.836 395 K CB 0.941 33.456 32.500 0.026 0.000 1.051 395 K HN 0.903 nan 8.250 nan 0.000 0.594 396 A N 2.636 125.479 122.820 0.037 0.000 2.613 396 A HA 0.000 4.320 4.320 0.000 0.000 0.230 396 A C -0.209 177.364 177.584 -0.019 0.000 1.051 396 A CA 0.440 52.486 52.037 0.015 0.000 0.754 396 A CB -0.010 19.005 19.000 0.026 0.000 0.979 396 A HN 0.645 nan 8.150 nan 0.000 0.510 397 K N 1.245 121.641 120.400 -0.005 0.000 2.611 397 K HA 0.056 4.376 4.320 0.000 0.000 0.280 397 K C 0.060 176.647 176.600 -0.022 0.000 0.964 397 K CA 0.829 57.112 56.287 -0.007 0.000 1.029 397 K CB 0.162 32.665 32.500 0.005 0.000 0.862 397 K HN 0.706 nan 8.250 nan 0.000 0.501 398 E N 2.012 122.204 120.200 -0.013 0.000 2.319 398 E HA 0.182 4.532 4.350 0.000 0.000 0.268 398 E C 0.211 176.812 176.600 0.002 0.000 1.050 398 E CA -0.172 56.221 56.400 -0.013 0.000 0.878 398 E CB 0.536 30.235 29.700 -0.002 0.000 1.066 398 E HN 0.553 nan 8.360 nan 0.000 0.406 399 N N 1.111 119.816 118.700 0.008 0.000 2.932 399 N HA -0.345 4.395 4.740 0.000 0.000 0.227 399 N C 1.239 176.764 175.510 0.025 0.000 0.854 399 N CA 1.606 54.670 53.050 0.023 0.000 1.064 399 N CB -0.620 37.881 38.487 0.023 0.000 1.029 399 N HN 0.668 nan 8.380 nan 0.000 0.619 400 Q N 0.830 120.640 119.800 0.017 0.000 2.197 400 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 400 Q C 0.557 176.581 176.000 0.040 0.000 0.984 400 Q CA 1.431 57.249 55.803 0.024 0.000 0.869 400 Q CB 0.049 28.797 28.738 0.017 0.000 0.906 400 Q HN 0.563 nan 8.270 nan 0.000 0.426 401 L N -3.034 118.214 121.223 0.042 0.000 2.334 401 L HA 0.521 4.861 4.340 0.000 0.000 0.273 401 L C 0.019 176.936 176.870 0.078 0.000 1.013 401 L CA -0.252 54.635 54.840 0.079 0.000 0.816 401 L CB 2.256 44.386 42.059 0.118 0.000 1.278 401 L HN -0.249 nan 8.230 nan 0.000 0.431 402 S N -0.463 115.288 115.700 0.085 0.000 2.603 402 S HA 0.235 4.705 4.470 0.000 0.000 0.232 402 S C 0.418 175.061 174.600 0.071 0.000 1.016 402 S CA -0.227 58.022 58.200 0.081 0.000 0.976 402 S CB -0.033 63.209 63.200 0.070 0.000 0.921 402 S HN 0.795 nan 8.310 nan 0.000 0.516 403 Q N 1.022 120.872 119.800 0.084 0.000 2.524 403 Q HA 0.328 4.668 4.340 0.000 0.000 0.246 403 Q C -0.585 175.419 176.000 0.007 0.000 1.063 403 Q CA 0.541 56.368 55.803 0.040 0.000 0.945 403 Q CB 0.236 29.001 28.738 0.044 0.000 1.292 403 Q HN 0.198 nan 8.270 nan 0.000 0.518 404 I N 0.924 121.438 120.570 -0.094 0.000 2.441 404 I HA 0.173 4.343 4.170 0.000 0.000 0.295 404 I C -0.716 175.330 176.117 -0.117 0.000 0.994 404 I CA -0.551 60.614 61.300 -0.225 0.000 1.144 404 I CB 1.373 39.109 38.000 -0.440 0.000 1.314 404 I HN 0.399 nan 8.210 nan 0.000 0.445 405 L N 6.792 127.955 121.223 -0.100 0.000 2.512 405 L HA 0.639 4.979 4.340 0.000 0.000 0.247 405 L C 0.594 177.406 176.870 -0.096 0.000 1.204 405 L CA -0.179 54.633 54.840 -0.048 0.000 1.153 405 L CB -0.915 41.100 42.059 -0.074 0.000 1.415 405 L HN 0.729 nan 8.230 nan 0.000 0.406 406 A N 3.950 126.715 122.820 -0.092 0.000 2.366 406 A HA 0.524 4.844 4.320 0.000 0.000 0.250 406 A C -2.248 175.300 177.584 -0.059 0.000 1.099 406 A CA -0.847 51.150 52.037 -0.067 0.000 0.794 406 A CB -0.533 18.435 19.000 -0.054 0.000 1.056 406 A HN 0.526 nan 8.150 nan 0.000 0.499 407 P HA 0.016 nan 4.420 nan 0.000 0.271 407 P C -0.363 176.916 177.300 -0.035 0.000 1.233 407 P CA -0.177 62.893 63.100 -0.049 0.000 0.789 407 P CB 0.163 31.847 31.700 -0.026 0.000 0.951 408 N N 0.894 119.570 118.700 -0.040 0.000 2.759 408 N HA -0.261 4.479 4.740 0.000 0.000 0.277 408 N C -0.458 175.070 175.510 0.030 0.000 0.982 408 N CA 1.160 54.206 53.050 -0.007 0.000 0.833 408 N CB -1.441 37.064 38.487 0.029 0.000 0.927 408 N HN 0.477 nan 8.380 nan 0.000 0.573 409 N N 0.574 119.276 118.700 0.003 0.000 2.697 409 N HA 0.119 4.859 4.740 0.000 0.000 0.271 409 N C -1.387 174.162 175.510 0.064 0.000 1.149 409 N CA -0.462 52.636 53.050 0.080 0.000 0.939 409 N CB 0.460 38.961 38.487 0.022 0.000 1.534 409 N HN 0.017 nan 8.380 nan 0.000 0.556 410 Y N 2.919 123.192 120.300 -0.046 0.000 2.717 410 Y HA -0.019 4.531 4.550 0.000 0.000 0.330 410 Y C 1.630 177.519 175.900 -0.019 0.000 1.217 410 Y CA 0.219 58.300 58.100 -0.032 0.000 1.506 410 Y CB 0.107 38.546 38.460 -0.035 0.000 1.268 410 Y HN 0.587 nan 8.280 nan 0.000 0.561 411 Y N 5.987 126.315 120.300 0.048 0.000 1.974 411 Y HA -0.152 4.398 4.550 0.000 0.000 0.255 411 Y C -1.107 174.828 175.900 0.059 0.000 1.125 411 Y CA 0.860 58.986 58.100 0.044 0.000 1.085 411 Y CB -1.519 37.008 38.460 0.111 0.000 0.957 411 Y HN 0.413 nan 8.280 nan 0.000 0.484 412 P HA 0.026 nan 4.420 nan 0.000 0.259 412 P C -0.687 176.507 177.300 -0.176 0.000 1.635 412 P CA 0.406 63.286 63.100 -0.368 0.000 1.199 412 P CB -0.173 31.530 31.700 0.005 0.000 1.850 413 S N 4.051 119.619 115.700 -0.220 0.000 4.273 413 S HA -0.151 4.319 4.470 0.000 0.000 0.512 413 S C 1.651 176.199 174.600 -0.086 0.000 1.063 413 S CA 0.157 58.288 58.200 -0.116 0.000 0.904 413 S CB -0.010 63.116 63.200 -0.123 0.000 0.778 413 S HN 0.408 nan 8.310 nan 0.000 0.467 414 K N 2.788 123.138 120.400 -0.084 0.000 2.304 414 K HA -0.225 4.095 4.320 0.000 0.000 0.204 414 K C 1.114 177.654 176.600 -0.100 0.000 1.044 414 K CA 1.860 58.067 56.287 -0.134 0.000 0.932 414 K CB -0.587 31.789 32.500 -0.207 0.000 0.735 414 K HN 0.930 nan 8.250 nan 0.000 0.468 415 N N -0.064 118.588 118.700 -0.081 0.000 2.378 415 N HA 0.124 4.864 4.740 0.000 0.000 0.243 415 N C 0.218 175.692 175.510 -0.060 0.000 1.137 415 N CA -0.075 52.936 53.050 -0.066 0.000 0.862 415 N CB 0.142 38.594 38.487 -0.057 0.000 1.116 415 N HN -0.002 nan 8.380 nan 0.000 0.499 416 L N -1.716 119.468 121.223 -0.064 0.000 2.218 416 L HA 0.763 5.103 4.340 0.000 0.000 0.243 416 L C -0.703 176.143 176.870 -0.041 0.000 1.132 416 L CA -1.890 52.916 54.840 -0.055 0.000 1.052 416 L CB 0.893 42.906 42.059 -0.075 0.000 1.599 416 L HN 0.035 nan 8.230 nan 0.000 0.468 417 A N 0.707 123.510 122.820 -0.029 0.000 2.260 417 A HA 0.654 4.974 4.320 0.000 0.000 0.312 417 A C -2.451 175.135 177.584 0.003 0.000 1.321 417 A CA -1.257 50.773 52.037 -0.012 0.000 0.928 417 A CB -0.332 18.665 19.000 -0.004 0.000 1.158 417 A HN 0.289 nan 8.150 nan 0.000 0.542 418 P HA 0.065 nan 4.420 nan 0.000 0.264 418 P C 0.052 177.371 177.300 0.033 0.000 1.193 418 P CA 0.125 63.238 63.100 0.022 0.000 0.763 418 P CB 0.353 32.056 31.700 0.005 0.000 0.810 419 I N 1.827 122.434 120.570 0.062 0.000 2.872 419 I HA 0.085 4.255 4.170 0.000 0.000 0.291 419 I C 0.581 176.703 176.117 0.009 0.000 1.216 419 I CA 0.408 61.742 61.300 0.057 0.000 1.424 419 I CB 0.426 38.474 38.000 0.079 0.000 1.351 419 I HN 0.362 nan 8.210 nan 0.000 0.592 420 A N 7.674 130.501 122.820 0.011 0.000 2.318 420 A HA 0.602 4.922 4.320 0.000 0.000 0.317 420 A C -0.392 177.190 177.584 -0.004 0.000 1.159 420 A CA -0.677 51.358 52.037 -0.003 0.000 0.799 420 A CB 0.851 19.852 19.000 0.001 0.000 1.194 420 A HN 0.645 nan 8.150 nan 0.000 0.479 421 L N 1.528 122.742 121.223 -0.015 0.000 2.483 421 L HA 0.002 4.342 4.340 0.000 0.000 0.277 421 L C 0.493 177.362 176.870 -0.000 0.000 1.248 421 L CA -0.464 54.370 54.840 -0.010 0.000 0.825 421 L CB 0.090 42.140 42.059 -0.016 0.000 1.096 421 L HN 0.744 nan 8.230 nan 0.000 0.512 422 N N 2.017 120.720 118.700 0.005 0.000 3.054 422 N HA -0.195 4.545 4.740 0.000 0.000 0.305 422 N C 0.111 175.624 175.510 0.006 0.000 1.084 422 N CA 1.053 54.108 53.050 0.008 0.000 0.842 422 N CB -0.170 38.322 38.487 0.008 0.000 0.953 422 N HN 0.718 nan 8.380 nan 0.000 0.625 423 A N 0.794 123.618 122.820 0.008 0.000 2.502 423 A HA 0.181 4.501 4.320 0.000 0.000 0.253 423 A C 0.203 177.792 177.584 0.010 0.000 0.938 423 A CA -0.212 51.829 52.037 0.007 0.000 1.086 423 A CB 0.651 19.653 19.000 0.003 0.000 1.176 423 A HN 0.445 nan 8.150 nan 0.000 0.499 429 S N -0.819 114.887 115.700 0.011 0.000 2.684 429 S HA 0.317 4.787 4.470 0.000 0.000 0.268 429 S C 0.239 174.844 174.600 0.010 0.000 1.075 429 S CA 0.495 58.701 58.200 0.009 0.000 1.184 429 S CB 0.241 63.446 63.200 0.009 0.000 1.129 429 S HN 1.851 nan 8.310 nan 0.000 0.630 430 T N 1.146 115.707 114.554 0.011 0.000 3.009 430 T HA 0.683 5.033 4.350 0.000 0.000 0.346 430 T C -2.710 171.997 174.700 0.013 0.000 1.092 430 T CA -1.302 60.805 62.100 0.012 0.000 1.080 430 T CB 1.389 70.264 68.868 0.012 0.000 1.037 430 T HN -0.050 nan 8.240 nan 0.000 0.487 431 P HA 0.394 nan 4.420 nan 0.000 0.330 431 P C -0.387 176.922 177.300 0.016 0.000 1.377 431 P CA -0.555 62.553 63.100 0.013 0.000 0.793 431 P CB 0.402 32.109 31.700 0.013 0.000 1.813 432 I N -0.715 119.865 120.570 0.018 0.000 2.390 432 I HA 0.208 4.378 4.170 0.000 0.000 0.283 432 I C -0.241 175.895 176.117 0.031 0.000 1.016 432 I CA -0.477 60.836 61.300 0.022 0.000 1.151 432 I CB 1.135 39.146 38.000 0.018 0.000 1.293 432 I HN 0.025 nan 8.210 nan 0.000 0.458 433 T N 7.324 121.897 114.554 0.033 0.000 2.884 433 T HA 0.472 4.822 4.350 0.000 0.000 0.298 433 T C -0.251 174.483 174.700 0.057 0.000 0.998 433 T CA -0.083 62.042 62.100 0.042 0.000 1.124 433 T CB 0.872 69.761 68.868 0.035 0.000 0.931 433 T HN 0.551 nan 8.240 nan 0.000 0.531 434 M N 4.283 123.930 119.600 0.078 0.000 2.221 434 M HA 0.285 4.765 4.480 0.000 0.000 0.259 434 M C -1.026 175.355 176.300 0.135 0.000 1.001 434 M CA -0.833 54.533 55.300 0.111 0.000 1.009 434 M CB 1.118 33.804 32.600 0.144 0.000 1.939 434 M HN 0.718 nan 8.290 nan 0.000 0.477 435 N N 2.517 121.292 118.700 0.126 0.000 2.408 435 N HA 0.127 4.867 4.740 0.000 0.000 0.260 435 N C 0.473 176.108 175.510 0.209 0.000 1.242 435 N CA -0.299 52.836 53.050 0.142 0.000 0.959 435 N CB 0.365 38.921 38.487 0.114 0.000 1.201 435 N HN 0.600 nan 8.380 nan 0.000 0.511 436 Y N 0.638 120.974 120.300 0.061 0.000 2.102 436 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 436 Y C 1.439 177.425 175.900 0.142 0.000 1.178 436 Y CA 2.201 60.346 58.100 0.074 0.000 1.146 436 Y CB -0.666 37.808 38.460 0.022 0.000 0.968 436 Y HN 0.703 nan 8.280 nan 0.000 0.504 437 N N -0.728 118.060 118.700 0.146 0.000 2.104 437 N HA -0.233 4.507 4.740 0.000 0.000 0.190 437 N C 1.757 177.291 175.510 0.040 0.000 1.024 437 N CA 1.346 54.428 53.050 0.053 0.000 0.853 437 N CB -0.220 38.316 38.487 0.082 0.000 1.008 437 N HN 0.570 nan 8.380 nan 0.000 0.424 438 Q N 0.468 120.320 119.800 0.087 0.000 1.990 438 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 438 Q C 1.858 177.924 176.000 0.110 0.000 0.980 438 Q CA 1.124 56.977 55.803 0.083 0.000 0.832 438 Q CB -0.362 28.432 28.738 0.094 0.000 0.897 438 Q HN 0.334 nan 8.270 nan 0.000 0.427 439 F N 1.537 121.491 119.950 0.007 0.000 2.225 439 F HA -0.260 4.267 4.527 -0.000 0.000 0.302 439 F C 1.816 177.628 175.800 0.019 0.000 1.068 439 F CA 0.894 58.915 58.000 0.036 0.000 1.327 439 F CB -0.085 38.942 39.000 0.045 0.000 1.043 439 F HN 0.058 nan 8.300 nan 0.000 0.506 440 L N 0.624 121.923 121.223 0.127 0.000 2.023 440 L HA -0.133 4.207 4.340 0.000 0.000 0.205 440 L C 2.297 179.140 176.870 -0.045 0.000 1.073 440 L CA 1.898 56.730 54.840 -0.014 0.000 0.745 440 L CB -1.111 40.857 42.059 -0.152 0.000 0.900 440 L HN 0.162 nan 8.230 nan 0.000 0.435 441 E N -0.612 119.570 120.200 -0.031 0.000 2.049 441 E HA -0.302 4.048 4.350 0.000 0.000 0.198 441 E C 2.144 178.718 176.600 -0.043 0.000 1.007 441 E CA 1.614 57.992 56.400 -0.037 0.000 0.809 441 E CB -0.480 29.209 29.700 -0.018 0.000 0.749 441 E HN 0.375 nan 8.360 nan 0.000 0.450 442 L N 1.778 122.984 121.223 -0.027 0.000 2.034 442 L HA -0.295 4.045 4.340 0.000 0.000 0.217 442 L C 2.254 179.154 176.870 0.050 0.000 1.077 442 L CA 2.181 57.027 54.840 0.010 0.000 0.769 442 L CB -0.513 41.525 42.059 -0.036 0.000 0.890 442 L HN 0.146 nan 8.230 nan 0.000 0.435 443 E N -0.724 119.453 120.200 -0.039 0.000 2.106 443 E HA -0.289 4.061 4.350 0.000 0.000 0.192 443 E C 2.250 178.643 176.600 -0.345 0.000 0.984 443 E CA 1.184 57.306 56.400 -0.463 0.000 0.806 443 E CB -0.191 29.161 29.700 -0.579 0.000 0.750 443 E HN 0.535 nan 8.360 nan 0.000 0.458 444 K N -0.225 120.058 120.400 -0.196 0.000 2.280 444 K HA -0.119 4.201 4.320 0.000 0.000 0.202 444 K C 1.643 178.162 176.600 -0.135 0.000 1.047 444 K CA 1.750 57.942 56.287 -0.159 0.000 0.942 444 K CB 0.076 32.511 32.500 -0.107 0.000 0.739 444 K HN 0.278 nan 8.250 nan 0.000 0.457 445 T N -4.051 110.441 114.554 -0.103 0.000 2.966 445 T HA 0.180 4.530 4.350 0.000 0.000 0.254 445 T C 0.164 174.836 174.700 -0.047 0.000 0.961 445 T CA -0.341 61.714 62.100 -0.075 0.000 0.915 445 T CB 0.153 68.992 68.868 -0.049 0.000 1.186 445 T HN 0.150 nan 8.240 nan 0.000 0.505 446 K N 1.881 122.276 120.400 -0.009 0.000 3.035 446 K HA -0.207 4.113 4.320 0.000 0.000 0.262 446 K C -0.301 176.339 176.600 0.066 0.000 1.024 446 K CA 1.057 57.400 56.287 0.093 0.000 0.748 446 K CB -1.674 30.878 32.500 0.087 0.000 1.247 446 K HN 0.910 nan 8.250 nan 0.000 0.482 447 Q N -0.445 119.374 119.800 0.032 0.000 2.340 447 Q HA 0.696 5.036 4.340 0.000 0.000 0.276 447 Q C -1.124 174.880 176.000 0.007 0.000 1.048 447 Q CA -1.182 54.630 55.803 0.015 0.000 0.832 447 Q CB 1.693 30.429 28.738 -0.003 0.000 1.373 447 Q HN 0.132 nan 8.270 nan 0.000 0.409 448 L N 1.124 122.349 121.223 0.005 0.000 2.279 448 L HA 0.742 5.082 4.340 0.000 0.000 0.262 448 L C -0.342 176.527 176.870 -0.001 0.000 1.019 448 L CA -1.168 53.672 54.840 0.000 0.000 0.823 448 L CB 2.246 44.303 42.059 -0.002 0.000 1.358 448 L HN 0.692 nan 8.230 nan 0.000 0.432 449 R N 0.759 121.258 120.500 -0.000 0.000 2.740 449 R HA 0.730 5.070 4.340 0.000 0.000 0.282 449 R C -1.758 174.546 176.300 0.007 0.000 0.969 449 R CA -0.650 55.451 56.100 0.001 0.000 0.918 449 R CB 1.674 31.975 30.300 0.001 0.000 1.175 449 R HN 0.549 nan 8.270 nan 0.000 0.464 450 L N 3.567 124.796 121.223 0.011 0.000 2.377 450 L HA 0.386 4.726 4.340 0.000 0.000 0.270 450 L C -1.297 175.594 176.870 0.034 0.000 0.991 450 L CA -0.815 54.038 54.840 0.022 0.000 0.851 450 L CB 1.984 44.057 42.059 0.023 0.000 1.218 450 L HN 0.589 nan 8.230 nan 0.000 0.420 451 D N 1.391 121.814 120.400 0.038 0.000 2.168 451 D HA 0.565 5.205 4.640 0.000 0.000 0.246 451 D C -0.437 175.902 176.300 0.065 0.000 1.050 451 D CA 0.091 54.120 54.000 0.048 0.000 0.857 451 D CB 2.095 42.918 40.800 0.038 0.000 1.169 451 D HN 0.275 nan 8.370 nan 0.000 0.453 452 T N 1.142 115.744 114.554 0.080 0.000 2.861 452 T HA 0.370 4.720 4.350 0.000 0.000 0.287 452 T C -0.319 174.443 174.700 0.103 0.000 1.003 452 T CA -1.002 61.158 62.100 0.100 0.000 0.977 452 T CB 1.375 70.316 68.868 0.121 0.000 0.996 452 T HN 0.375 nan 8.240 nan 0.000 0.448 453 D N 1.690 122.152 120.400 0.103 0.000 2.289 453 D HA 0.076 4.716 4.640 0.000 0.000 0.266 453 D C 0.629 177.015 176.300 0.143 0.000 1.243 453 D CA -0.165 53.892 54.000 0.095 0.000 1.019 453 D CB 0.589 41.435 40.800 0.076 0.000 1.126 453 D HN 0.524 nan 8.370 nan 0.000 0.541 454 Q N -1.441 118.397 119.800 0.064 0.000 2.140 454 Q HA 0.197 4.537 4.340 0.000 0.000 0.227 454 Q C -0.235 175.592 176.000 -0.288 0.000 0.798 454 Q CA -0.256 55.464 55.803 -0.138 0.000 0.987 454 Q CB 1.547 30.139 28.738 -0.244 0.000 1.161 454 Q HN 0.318 nan 8.270 nan 0.000 0.480 455 V N 2.185 122.125 119.914 0.043 0.000 2.400 455 V HA 0.069 4.189 4.120 0.000 0.000 0.263 455 V C -0.860 175.442 176.094 0.347 0.000 1.026 455 V CA 0.387 62.747 62.300 0.099 0.000 1.077 455 V CB -0.684 31.191 31.823 0.085 0.000 1.054 455 V HN 0.142 nan 8.190 nan 0.000 0.477 456 Y N 4.523 124.868 120.300 0.076 0.000 2.496 456 Y HA 0.619 5.169 4.550 0.000 0.000 0.331 456 Y C 1.285 177.297 175.900 0.186 0.000 1.140 456 Y CA -1.019 57.128 58.100 0.079 0.000 1.166 456 Y CB 1.546 40.010 38.460 0.007 0.000 1.249 456 Y HN 0.669 nan 8.280 nan 0.000 0.479 457 G N 0.980 109.977 108.800 0.328 0.000 2.744 457 G HA2 -0.040 3.920 3.960 0.000 0.000 0.257 457 G HA3 -0.040 3.920 3.960 0.000 0.000 0.257 457 G C -0.342 174.741 174.900 0.304 0.000 1.244 457 G CA -0.578 44.672 45.100 0.250 0.000 0.916 457 G HN 0.778 nan 8.290 nan 0.000 0.564 458 N N -1.541 117.254 118.700 0.158 0.000 2.235 458 N HA 0.160 4.900 4.740 0.000 0.000 0.231 458 N C -0.002 175.524 175.510 0.026 0.000 1.330 458 N CA -0.065 53.011 53.050 0.043 0.000 0.898 458 N CB 0.561 39.040 38.487 -0.014 0.000 1.151 458 N HN 0.281 nan 8.380 nan 0.000 0.472 459 I N 0.101 120.552 120.570 -0.198 0.000 2.607 459 I HA 0.376 4.546 4.170 0.000 0.000 0.305 459 I C -0.102 175.867 176.117 -0.247 0.000 0.995 459 I CA -0.938 60.202 61.300 -0.267 0.000 1.148 459 I CB 1.660 39.239 38.000 -0.701 0.000 1.323 459 I HN 0.443 nan 8.210 nan 0.000 0.461 460 A N 3.637 126.310 122.820 -0.244 0.000 2.252 460 A HA 0.589 4.909 4.320 0.000 0.000 0.309 460 A C -0.168 177.321 177.584 -0.158 0.000 1.285 460 A CA -0.239 51.598 52.037 -0.334 0.000 0.900 460 A CB 0.743 19.305 19.000 -0.731 0.000 1.157 460 A HN 0.716 nan 8.150 nan 0.000 0.536 461 T N 1.072 115.545 114.554 -0.135 0.000 2.927 461 T HA 0.546 4.896 4.350 0.000 0.000 0.286 461 T C -0.281 174.465 174.700 0.077 0.000 1.040 461 T CA -0.308 61.760 62.100 -0.053 0.000 1.010 461 T CB 0.544 69.340 68.868 -0.121 0.000 1.177 461 T HN 0.496 nan 8.240 nan 0.000 0.546 462 Y N 1.648 121.947 120.300 -0.002 0.000 2.262 462 Y HA 0.493 5.043 4.550 -0.000 0.000 0.368 462 Y C 0.525 176.444 175.900 0.032 0.000 1.352 462 Y CA -0.432 57.685 58.100 0.029 0.000 1.760 462 Y CB 0.543 39.028 38.460 0.042 0.000 1.627 462 Y HN 0.755 nan 8.280 nan 0.000 0.606 463 N N 1.234 119.604 118.700 -0.551 0.000 3.304 463 N HA 0.026 4.766 4.740 0.000 0.000 0.187 463 N C 0.168 175.586 175.510 -0.154 0.000 1.482 463 N CA -0.013 52.912 53.050 -0.209 0.000 0.785 463 N CB -0.718 37.697 38.487 -0.121 0.000 1.619 463 N HN 0.588 nan 8.380 nan 0.000 0.624 464 F N 0.044 119.822 119.950 -0.285 0.000 2.079 464 F HA -0.339 4.188 4.527 -0.000 0.000 0.296 464 F C 1.552 177.296 175.800 -0.092 0.000 1.084 464 F CA 1.019 58.976 58.000 -0.072 0.000 1.236 464 F CB -0.364 38.718 39.000 0.137 0.000 0.984 464 F HN 0.247 nan 8.300 nan 0.000 0.488 465 E N 2.145 122.247 120.200 -0.163 0.000 2.110 465 E HA -0.289 4.061 4.350 0.000 0.000 0.225 465 E C 1.178 177.689 176.600 -0.149 0.000 1.063 465 E CA 2.365 58.574 56.400 -0.318 0.000 0.906 465 E CB -0.869 28.693 29.700 -0.231 0.000 0.795 465 E HN 0.775 nan 8.360 nan 0.000 0.479 466 N N -1.404 117.231 118.700 -0.107 0.000 2.351 466 N HA 0.227 4.967 4.740 0.000 0.000 0.254 466 N C 0.236 175.688 175.510 -0.096 0.000 1.241 466 N CA 0.531 53.532 53.050 -0.082 0.000 0.883 466 N CB 0.710 39.158 38.487 -0.064 0.000 1.202 466 N HN 0.173 nan 8.380 nan 0.000 0.512 467 G N 1.010 109.707 108.800 -0.171 0.000 2.357 467 G HA2 -0.350 3.610 3.960 0.000 0.000 0.282 467 G HA3 -0.350 3.610 3.960 0.000 0.000 0.282 467 G C -0.285 174.497 174.900 -0.195 0.000 0.910 467 G CA 0.444 45.380 45.100 -0.273 0.000 1.267 467 G HN 0.712 nan 8.290 nan 0.000 0.476 468 R N -0.482 119.861 120.500 -0.261 0.000 2.803 468 R HA 0.616 4.956 4.340 0.000 0.000 0.276 468 R C -0.418 175.835 176.300 -0.078 0.000 0.978 468 R CA -0.921 55.116 56.100 -0.106 0.000 0.939 468 R CB 1.701 31.959 30.300 -0.070 0.000 1.179 468 R HN 0.103 nan 8.270 nan 0.000 0.472 469 V N 4.449 124.370 119.914 0.013 0.000 2.334 469 V HA 0.380 4.500 4.120 0.000 0.000 0.267 469 V C 0.187 176.267 176.094 -0.024 0.000 1.040 469 V CA -0.331 61.992 62.300 0.038 0.000 0.866 469 V CB 0.840 32.716 31.823 0.089 0.000 1.019 469 V HN 0.661 nan 8.190 nan 0.000 0.468 470 R N 3.562 124.027 120.500 -0.057 0.000 2.832 470 R HA 0.744 5.084 4.340 0.000 0.000 0.271 470 R C -1.385 174.830 176.300 -0.142 0.000 0.996 470 R CA -0.662 55.388 56.100 -0.083 0.000 0.977 470 R CB 2.195 32.456 30.300 -0.064 0.000 1.168 470 R HN 0.435 nan 8.270 nan 0.000 0.482 471 V N 3.061 122.892 119.914 -0.139 0.000 2.288 471 V HA 0.113 4.233 4.120 0.000 0.000 0.266 471 V C -0.470 175.556 176.094 -0.114 0.000 1.048 471 V CA -0.643 61.560 62.300 -0.163 0.000 0.842 471 V CB 0.710 32.457 31.823 -0.126 0.000 1.064 471 V HN 0.730 nan 8.190 nan 0.000 0.472 472 D N 3.676 123.995 120.400 -0.135 0.000 2.338 472 D HA 0.082 4.722 4.640 0.000 0.000 0.255 472 D C 1.622 177.857 176.300 -0.107 0.000 1.237 472 D CA 0.328 54.256 54.000 -0.119 0.000 0.883 472 D CB 1.514 42.226 40.800 -0.146 0.000 1.087 472 D HN 0.671 nan 8.370 nan 0.000 0.485 473 T N 0.362 114.871 114.554 -0.076 0.000 3.025 473 T HA -0.034 4.316 4.350 0.000 0.000 0.270 473 T C 1.746 176.404 174.700 -0.070 0.000 1.126 473 T CA 0.565 62.630 62.100 -0.058 0.000 1.105 473 T CB -0.129 68.716 68.868 -0.039 0.000 0.884 473 T HN 0.375 nan 8.240 nan 0.000 0.522 474 G N 0.186 108.931 108.800 -0.091 0.000 2.777 474 G HA2 0.285 4.245 3.960 0.000 0.000 0.211 474 G HA3 0.285 4.245 3.960 0.000 0.000 0.211 474 G C 0.332 175.155 174.900 -0.127 0.000 1.149 474 G CA -0.305 44.735 45.100 -0.099 0.000 0.785 474 G HN 0.523 nan 8.290 nan 0.000 0.536 475 S N 0.651 116.256 115.700 -0.159 0.000 2.733 475 S HA 0.393 4.863 4.470 0.000 0.000 0.307 475 S C -1.058 173.396 174.600 -0.243 0.000 1.127 475 S CA -0.830 57.242 58.200 -0.213 0.000 1.097 475 S CB 1.427 64.459 63.200 -0.280 0.000 1.003 475 S HN 0.304 nan 8.310 nan 0.000 0.477 476 N N 1.490 120.079 118.700 -0.185 0.000 2.321 476 N HA 0.241 4.981 4.740 0.000 0.000 0.299 476 N C 0.462 175.902 175.510 -0.116 0.000 1.048 476 N CA -0.732 52.236 53.050 -0.136 0.000 0.836 476 N CB 0.877 39.356 38.487 -0.014 0.000 1.269 476 N HN 0.572 nan 8.380 nan 0.000 0.486 477 W N 1.930 123.236 121.300 0.009 0.000 2.290 477 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 477 W C 2.251 178.743 176.519 -0.045 0.000 1.238 477 W CA 0.972 58.313 57.345 -0.007 0.000 1.255 477 W CB -0.665 28.787 29.460 -0.013 0.000 1.145 477 W HN 0.521 nan 8.180 nan 0.000 0.506 478 S N -0.055 115.739 115.700 0.157 0.000 2.461 478 S HA -0.240 4.230 4.470 0.000 0.000 0.246 478 S C 1.380 176.003 174.600 0.038 0.000 1.007 478 S CA 1.798 60.036 58.200 0.063 0.000 0.976 478 S CB -0.334 62.891 63.200 0.042 0.000 0.763 478 S HN 0.482 nan 8.310 nan 0.000 0.508 479 E N -0.009 120.204 120.200 0.022 0.000 2.094 479 E HA 0.069 4.419 4.350 0.000 0.000 0.193 479 E C 0.106 176.708 176.600 0.002 0.000 0.950 479 E CA 0.489 56.884 56.400 -0.008 0.000 0.842 479 E CB 0.246 29.918 29.700 -0.047 0.000 0.816 479 E HN 0.161 nan 8.360 nan 0.000 0.465 480 V N 2.723 122.634 119.914 -0.006 0.000 2.154 480 V HA 0.179 4.299 4.120 0.000 0.000 0.265 480 V C 0.333 176.512 176.094 0.141 0.000 1.293 480 V CA 0.269 62.578 62.300 0.015 0.000 1.205 480 V CB 0.517 32.297 31.823 -0.072 0.000 1.306 480 V HN 0.243 nan 8.190 nan 0.000 0.479 481 L N 2.351 123.663 121.223 0.148 0.000 2.481 481 L HA 0.260 4.600 4.340 0.000 0.000 0.253 481 L C -1.277 175.658 176.870 0.107 0.000 1.071 481 L CA 0.428 55.394 54.840 0.210 0.000 1.189 481 L CB 0.889 43.097 42.059 0.249 0.000 2.356 481 L HN 0.353 nan 8.230 nan 0.000 0.545 482 P HA -0.151 nan 4.420 nan 0.000 0.215 482 P C 0.970 178.288 177.300 0.030 0.000 1.153 482 P CA 1.269 64.396 63.100 0.044 0.000 0.853 482 P CB 0.051 31.770 31.700 0.032 0.000 0.788 483 Q N -0.489 119.329 119.800 0.029 0.000 2.062 483 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 483 Q C 2.149 178.150 176.000 0.001 0.000 0.996 483 Q CA 1.563 57.376 55.803 0.017 0.000 0.859 483 Q CB -1.617 27.135 28.738 0.023 0.000 0.920 483 Q HN 0.283 nan 8.270 nan 0.000 0.415 484 I N 1.403 121.968 120.570 -0.009 0.000 2.113 484 I HA -0.315 3.855 4.170 0.000 0.000 0.242 484 I C 2.366 178.427 176.117 -0.095 0.000 1.064 484 I CA 1.686 62.937 61.300 -0.083 0.000 1.320 484 I CB -0.715 37.173 38.000 -0.187 0.000 1.028 484 I HN 0.299 nan 8.210 nan 0.000 0.406 485 Q N -0.234 119.534 119.800 -0.054 0.000 2.369 485 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 485 Q C 1.315 177.316 176.000 0.003 0.000 0.963 485 Q CA 0.742 56.536 55.803 -0.016 0.000 0.894 485 Q CB -0.045 28.714 28.738 0.034 0.000 0.965 485 Q HN 0.518 nan 8.270 nan 0.000 0.475 486 E N 0.220 120.420 120.200 0.000 0.000 2.481 486 E HA 0.013 4.363 4.350 0.000 0.000 0.198 486 E C 0.581 177.181 176.600 -0.000 0.000 1.027 486 E CA 0.535 56.938 56.400 0.006 0.000 0.900 486 E CB 1.065 30.770 29.700 0.009 0.000 0.993 486 E HN 0.310 nan 8.360 nan 0.000 0.482 487 T N -1.732 112.816 114.554 -0.010 0.000 3.967 487 T HA 0.235 4.585 4.350 0.000 0.000 0.262 487 T C 0.033 174.720 174.700 -0.022 0.000 0.966 487 T CA -0.344 61.750 62.100 -0.010 0.000 1.169 487 T CB -0.168 68.698 68.868 -0.003 0.000 1.038 487 T HN 0.009 nan 8.240 nan 0.000 0.541 488 T N -1.639 112.899 114.554 -0.027 0.000 2.665 488 T HA 0.829 5.179 4.350 0.000 0.000 0.303 488 T C -1.337 173.350 174.700 -0.022 0.000 1.334 488 T CA -0.579 61.497 62.100 -0.040 0.000 1.011 488 T CB 1.372 70.191 68.868 -0.082 0.000 1.573 488 T HN 0.799 nan 8.240 nan 0.000 0.492 489 A N 0.812 123.617 122.820 -0.025 0.000 2.331 489 A HA 0.809 5.129 4.320 0.000 0.000 0.320 489 A C -0.126 177.463 177.584 0.007 0.000 1.138 489 A CA -0.853 51.184 52.037 0.001 0.000 0.790 489 A CB 1.127 20.125 19.000 -0.004 0.000 1.206 489 A HN 0.825 nan 8.150 nan 0.000 0.470 490 R N 2.978 123.505 120.500 0.044 0.000 2.346 490 R HA 0.640 4.980 4.340 0.000 0.000 0.311 490 R C -1.577 174.760 176.300 0.061 0.000 0.983 490 R CA -0.309 55.824 56.100 0.055 0.000 0.880 490 R CB 0.521 30.870 30.300 0.082 0.000 1.100 490 R HN 0.716 nan 8.270 nan 0.000 0.453 491 I N 5.914 126.533 120.570 0.082 0.000 2.478 491 I HA 0.293 4.463 4.170 0.000 0.000 0.287 491 I C -0.303 175.899 176.117 0.143 0.000 1.042 491 I CA -0.881 60.484 61.300 0.108 0.000 1.067 491 I CB 2.068 40.206 38.000 0.229 0.000 1.233 491 I HN 0.374 nan 8.210 nan 0.000 0.431 492 I N 6.750 127.260 120.570 -0.100 0.000 2.306 492 I HA 0.295 4.465 4.170 0.000 0.000 0.288 492 I C -0.516 175.470 176.117 -0.218 0.000 1.036 492 I CA -0.234 60.950 61.300 -0.194 0.000 1.221 492 I CB 0.494 38.192 38.000 -0.503 0.000 1.385 492 I HN 0.354 nan 8.210 nan 0.000 0.472 493 F N 7.820 127.501 119.950 -0.449 0.000 2.538 493 F HA 0.529 5.056 4.527 -0.000 0.000 0.325 493 F C -0.130 175.430 175.800 -0.401 0.000 1.066 493 F CA -0.997 56.590 58.000 -0.690 0.000 0.946 493 F CB 1.618 39.661 39.000 -1.595 0.000 1.199 493 F HN 0.527 nan 8.300 nan 0.000 0.473 494 N N 2.701 120.642 118.700 -1.264 0.000 2.752 494 N HA 0.261 5.001 4.740 0.000 0.000 0.260 494 N C -0.167 174.712 175.510 -1.051 0.000 1.562 494 N CA -0.217 52.313 53.050 -0.867 0.000 0.788 494 N CB 0.654 38.906 38.487 -0.391 0.000 1.192 494 N HN 0.769 nan 8.380 nan 0.000 0.503 495 G N 1.279 109.188 108.800 -1.485 0.000 2.742 495 G HA2 -0.045 3.915 3.960 0.000 0.000 0.204 495 G HA3 -0.045 3.915 3.960 0.000 0.000 0.204 495 G C 1.154 176.077 174.900 0.039 0.000 1.126 495 G CA -0.070 44.664 45.100 -0.611 0.000 0.829 495 G HN 0.301 nan 8.290 nan 0.000 0.574 496 K N -0.039 120.411 120.400 0.084 0.000 2.218 496 K HA -0.011 4.309 4.320 0.000 0.000 0.205 496 K C 0.304 176.947 176.600 0.071 0.000 1.046 496 K CA 1.343 57.730 56.287 0.166 0.000 0.933 496 K CB 0.042 32.636 32.500 0.157 0.000 0.728 496 K HN 0.271 nan 8.250 nan 0.000 0.454 497 D N -2.575 117.818 120.400 -0.013 0.000 3.734 497 D HA 0.106 4.746 4.640 0.000 0.000 0.350 497 D C -0.112 176.129 176.300 -0.098 0.000 1.511 497 D CA -0.561 53.422 54.000 -0.029 0.000 0.956 497 D CB 0.394 41.185 40.800 -0.015 0.000 1.470 497 D HN -0.243 nan 8.370 nan 0.000 0.598 498 L N 0.570 121.723 121.223 -0.116 0.000 2.693 498 L HA 0.267 4.607 4.340 0.000 0.000 0.235 498 L C -0.190 176.605 176.870 -0.125 0.000 1.127 498 L CA 0.239 54.986 54.840 -0.156 0.000 0.914 498 L CB -1.176 40.731 42.059 -0.253 0.000 1.193 498 L HN 0.086 nan 8.230 nan 0.000 0.502 499 N N 1.175 119.811 118.700 -0.107 0.000 2.408 499 N HA 0.237 4.977 4.740 0.000 0.000 0.257 499 N C -0.108 175.326 175.510 -0.127 0.000 1.064 499 N CA -0.175 52.816 53.050 -0.098 0.000 0.952 499 N CB 0.764 39.219 38.487 -0.052 0.000 1.093 499 N HN 0.058 nan 8.380 nan 0.000 0.490 500 L N 1.964 123.096 121.223 -0.151 0.000 2.700 500 L HA -0.019 4.321 4.340 0.000 0.000 0.276 500 L C -0.197 176.597 176.870 -0.126 0.000 1.200 500 L CA 0.062 54.792 54.840 -0.184 0.000 0.951 500 L CB -0.562 41.371 42.059 -0.211 0.000 1.226 500 L HN 0.192 nan 8.230 nan 0.000 0.489 501 V N 3.767 123.630 119.914 -0.085 0.000 2.427 501 V HA 0.296 4.415 4.120 0.000 0.000 0.286 501 V C 0.223 176.381 176.094 0.107 0.000 1.034 501 V CA -0.586 61.738 62.300 0.040 0.000 0.893 501 V CB 1.813 33.727 31.823 0.152 0.000 0.982 501 V HN 0.742 nan 8.190 nan 0.000 0.452 502 E N 4.181 124.422 120.200 0.069 0.000 2.212 502 E HA 0.725 5.075 4.350 0.000 0.000 0.270 502 E C -1.018 175.643 176.600 0.102 0.000 0.956 502 E CA -0.857 55.590 56.400 0.078 0.000 0.825 502 E CB 1.196 30.907 29.700 0.018 0.000 1.167 502 E HN 0.487 nan 8.360 nan 0.000 0.400 503 R N 2.211 122.770 120.500 0.099 0.000 2.604 503 R HA 0.355 4.695 4.340 0.000 0.000 0.261 503 R C -1.280 175.017 176.300 -0.004 0.000 1.080 503 R CA -0.673 55.425 56.100 -0.005 0.000 0.917 503 R CB 1.625 31.693 30.300 -0.386 0.000 1.252 503 R HN 0.630 nan 8.270 nan 0.000 0.456 504 R N 1.655 122.132 120.500 -0.038 0.000 2.599 504 R HA 0.589 4.929 4.340 0.000 0.000 0.295 504 R C -0.288 175.937 176.300 -0.124 0.000 0.963 504 R CA -0.950 55.091 56.100 -0.098 0.000 0.883 504 R CB 1.642 31.817 30.300 -0.208 0.000 1.171 504 R HN 0.285 nan 8.270 nan 0.000 0.450 505 I N 1.449 121.959 120.570 -0.101 0.000 2.525 505 I HA 0.265 4.435 4.170 0.000 0.000 0.301 505 I C 0.435 176.507 176.117 -0.076 0.000 0.992 505 I CA -0.413 60.823 61.300 -0.106 0.000 1.162 505 I CB 1.876 39.812 38.000 -0.106 0.000 1.332 505 I HN 0.689 nan 8.210 nan 0.000 0.458 506 A N 4.986 127.768 122.820 -0.064 0.000 2.993 506 A HA 0.544 4.864 4.320 0.000 0.000 0.281 506 A C 0.750 178.318 177.584 -0.027 0.000 1.847 506 A CA 0.098 52.115 52.037 -0.033 0.000 1.470 506 A CB -1.318 17.679 19.000 -0.006 0.000 1.028 506 A HN 0.805 nan 8.150 nan 0.000 0.604 507 A N 1.390 124.193 122.820 -0.029 0.000 2.260 507 A HA 0.670 4.990 4.320 0.000 0.000 0.278 507 A C 0.570 178.145 177.584 -0.014 0.000 1.269 507 A CA 0.372 52.395 52.037 -0.022 0.000 0.824 507 A CB 0.074 19.061 19.000 -0.021 0.000 1.238 507 A HN 1.852 nan 8.150 nan 0.000 0.507 508 V N -1.889 118.018 119.914 -0.013 0.000 2.962 508 V HA 0.702 4.822 4.120 0.000 0.000 0.313 508 V C -0.735 175.354 176.094 -0.008 0.000 1.099 508 V CA -1.050 61.246 62.300 -0.008 0.000 0.971 508 V CB 1.972 33.791 31.823 -0.007 0.000 1.028 508 V HN 0.869 nan 8.190 nan 0.000 0.430 509 N N 3.071 121.768 118.700 -0.005 0.000 2.314 509 N HA 0.551 5.291 4.740 0.000 0.000 0.294 509 N C -1.997 173.510 175.510 -0.005 0.000 1.029 509 N CA -1.909 51.138 53.050 -0.005 0.000 0.845 509 N CB 3.096 41.581 38.487 -0.003 0.000 1.321 509 N HN 0.569 nan 8.380 nan 0.000 0.481 510 P HA -0.008 nan 4.420 nan 0.000 0.218 510 P C 0.810 178.107 177.300 -0.004 0.000 1.152 510 P CA 0.853 63.949 63.100 -0.006 0.000 0.826 510 P CB 0.431 32.125 31.700 -0.009 0.000 0.790 511 S N -0.490 115.208 115.700 -0.004 0.000 2.507 511 S HA -0.060 4.410 4.470 0.000 0.000 0.235 511 S C 0.843 175.443 174.600 -0.001 0.000 0.988 511 S CA 0.648 58.846 58.200 -0.003 0.000 0.944 511 S CB -0.709 62.489 63.200 -0.004 0.000 0.762 511 S HN 0.221 nan 8.310 nan 0.000 0.526 512 D N 0.798 121.198 120.400 -0.000 0.000 2.392 512 D HA 0.299 4.939 4.640 0.000 0.000 0.228 512 D C -1.995 174.307 176.300 0.004 0.000 1.074 512 D CA -2.561 51.440 54.000 0.002 0.000 0.838 512 D CB 1.542 42.344 40.800 0.003 0.000 1.067 512 D HN -0.113 nan 8.370 nan 0.000 0.511 513 P HA -0.203 nan 4.420 nan 0.000 0.211 513 P C 1.677 178.982 177.300 0.009 0.000 1.181 513 P CA 0.602 63.706 63.100 0.006 0.000 0.929 513 P CB 0.137 31.841 31.700 0.006 0.000 0.789 514 L N 0.352 121.581 121.223 0.011 0.000 1.991 514 L HA -0.221 4.119 4.340 0.000 0.000 0.221 514 L C 1.744 178.624 176.870 0.015 0.000 1.079 514 L CA 2.087 56.936 54.840 0.015 0.000 0.778 514 L CB -1.744 40.325 42.059 0.017 0.000 0.893 514 L HN -0.126 nan 8.230 nan 0.000 0.437 515 E N -0.855 119.352 120.200 0.012 0.000 2.527 515 E HA -0.084 4.266 4.350 0.000 0.000 0.204 515 E C 1.409 178.013 176.600 0.008 0.000 1.132 515 E CA 0.930 57.336 56.400 0.011 0.000 0.905 515 E CB -0.406 29.299 29.700 0.007 0.000 0.875 515 E HN 0.630 nan 8.360 nan 0.000 0.548 516 T N -2.330 112.229 114.554 0.009 0.000 2.990 516 T HA 0.025 4.375 4.350 0.000 0.000 0.250 516 T C 1.464 176.170 174.700 0.011 0.000 1.041 516 T CA 0.362 62.466 62.100 0.007 0.000 1.010 516 T CB 0.311 69.182 68.868 0.006 0.000 1.003 516 T HN 0.078 nan 8.240 nan 0.000 0.499 517 T N 2.484 117.047 114.554 0.015 0.000 3.098 517 T HA 0.048 4.398 4.350 0.000 0.000 0.266 517 T C 0.771 175.483 174.700 0.021 0.000 1.145 517 T CA 0.674 62.785 62.100 0.019 0.000 1.092 517 T CB -0.105 68.777 68.868 0.023 0.000 0.908 517 T HN 0.431 nan 8.240 nan 0.000 0.526 518 K N 2.005 122.415 120.400 0.017 0.000 2.168 518 K HA 0.280 4.600 4.320 0.000 0.000 0.258 518 K C -2.823 173.784 176.600 0.012 0.000 1.010 518 K CA -1.873 54.424 56.287 0.017 0.000 0.929 518 K CB 0.067 32.575 32.500 0.012 0.000 0.998 518 K HN -0.053 nan 8.250 nan 0.000 0.479 519 P HA 0.024 nan 4.420 nan 0.000 0.276 519 P C -0.965 176.333 177.300 -0.003 0.000 1.243 519 P CA -0.101 63.002 63.100 0.004 0.000 0.768 519 P CB 0.438 32.139 31.700 0.003 0.000 0.856 520 D N 2.679 123.076 120.400 -0.005 0.000 2.525 520 D HA 0.007 4.647 4.640 0.000 0.000 0.235 520 D C 0.084 176.375 176.300 -0.016 0.000 1.137 520 D CA 0.910 54.904 54.000 -0.010 0.000 0.868 520 D CB 0.452 41.246 40.800 -0.009 0.000 1.180 520 D HN 0.200 nan 8.370 nan 0.000 0.465 521 M N 1.668 121.256 119.600 -0.020 0.000 2.456 521 M HA 0.229 4.709 4.480 0.000 0.000 0.324 521 M C -0.586 175.697 176.300 -0.028 0.000 1.124 521 M CA -0.442 54.842 55.300 -0.027 0.000 0.959 521 M CB 1.957 34.538 32.600 -0.032 0.000 1.692 521 M HN 0.280 nan 8.290 nan 0.000 0.444 522 T N 2.128 116.664 114.554 -0.030 0.000 2.829 522 T HA 0.387 4.737 4.350 0.000 0.000 0.280 522 T C 0.638 175.321 174.700 -0.028 0.000 0.999 522 T CA -0.925 61.159 62.100 -0.028 0.000 0.983 522 T CB 1.153 70.008 68.868 -0.023 0.000 0.968 522 T HN 0.751 nan 8.240 nan 0.000 0.446 523 L N 2.435 123.646 121.223 -0.020 0.000 2.051 523 L HA -0.053 4.287 4.340 0.000 0.000 0.214 523 L C 2.443 179.296 176.870 -0.029 0.000 1.076 523 L CA 2.145 56.984 54.840 -0.001 0.000 0.758 523 L CB -0.834 41.253 42.059 0.045 0.000 0.890 523 L HN 0.947 nan 8.230 nan 0.000 0.433 524 K N -0.405 119.977 120.400 -0.030 0.000 1.965 524 K HA -0.303 4.017 4.320 0.000 0.000 0.218 524 K C 2.114 178.689 176.600 -0.042 0.000 1.048 524 K CA 1.878 58.141 56.287 -0.040 0.000 0.960 524 K CB -0.454 32.038 32.500 -0.014 0.000 0.732 524 K HN 0.341 nan 8.250 nan 0.000 0.444 525 E N 0.276 120.459 120.200 -0.028 0.000 2.164 525 E HA -0.285 4.065 4.350 0.000 0.000 0.206 525 E C 1.566 178.134 176.600 -0.053 0.000 1.032 525 E CA 1.970 58.351 56.400 -0.031 0.000 0.832 525 E CB -0.383 29.297 29.700 -0.035 0.000 0.742 525 E HN 0.474 nan 8.360 nan 0.000 0.460 526 A N 0.094 122.877 122.820 -0.062 0.000 1.841 526 A HA -0.193 4.127 4.320 0.000 0.000 0.216 526 A C 2.077 179.625 177.584 -0.060 0.000 1.199 526 A CA 1.822 53.813 52.037 -0.076 0.000 0.621 526 A CB -1.011 17.955 19.000 -0.056 0.000 0.835 526 A HN 0.321 nan 8.150 nan 0.000 0.445 527 L N -0.119 121.051 121.223 -0.089 0.000 2.556 527 L HA -0.177 4.163 4.340 0.000 0.000 0.230 527 L C 2.246 179.164 176.870 0.080 0.000 1.163 527 L CA 1.702 56.462 54.840 -0.134 0.000 0.819 527 L CB -0.450 41.192 42.059 -0.695 0.000 0.939 527 L HN 0.394 nan 8.230 nan 0.000 0.452 528 K N -0.366 120.070 120.400 0.060 0.000 2.067 528 K HA 0.047 4.367 4.320 0.000 0.000 0.203 528 K C 1.968 178.622 176.600 0.091 0.000 1.048 528 K CA 1.414 57.778 56.287 0.127 0.000 0.954 528 K CB -0.035 32.507 32.500 0.069 0.000 0.737 528 K HN 0.372 nan 8.250 nan 0.000 0.444 529 I N -2.039 118.521 120.570 -0.016 0.000 2.585 529 I HA 0.106 4.276 4.170 0.000 0.000 0.254 529 I C 2.391 178.426 176.117 -0.138 0.000 1.129 529 I CA 0.634 61.883 61.300 -0.086 0.000 1.455 529 I CB -0.480 37.362 38.000 -0.263 0.000 1.111 529 I HN -0.117 nan 8.210 nan 0.000 0.433 530 A N 1.769 124.466 122.820 -0.205 0.000 1.883 530 A HA -0.139 4.181 4.320 0.000 0.000 0.217 530 A C 1.864 179.026 177.584 -0.703 0.000 1.186 530 A CA 2.130 53.873 52.037 -0.491 0.000 0.624 530 A CB -0.847 17.821 19.000 -0.554 0.000 0.822 530 A HN 0.561 nan 8.150 nan 0.000 0.444 531 F N -3.383 116.602 119.950 0.058 0.000 2.640 531 F HA 0.451 4.978 4.527 -0.000 0.000 0.285 531 F C 1.689 177.646 175.800 0.262 0.000 1.031 531 F CA 0.561 58.650 58.000 0.149 0.000 1.240 531 F CB 0.567 39.610 39.000 0.072 0.000 1.011 531 F HN 0.384 nan 8.300 nan 0.000 0.656 532 G N -0.010 109.055 108.800 0.441 0.000 2.200 532 G HA2 -0.153 3.807 3.960 0.000 0.000 0.145 532 G HA3 -0.153 3.807 3.960 0.000 0.000 0.145 532 G C -0.122 174.976 174.900 0.331 0.000 1.021 532 G CA -0.923 44.375 45.100 0.330 0.000 0.720 532 G HN 0.003 nan 8.290 nan 0.000 0.494 533 F N 2.546 122.638 119.950 0.237 0.000 2.595 533 F HA 0.362 4.889 4.527 0.000 0.000 0.359 533 F C 1.172 177.034 175.800 0.103 0.000 1.147 533 F CA 0.585 58.698 58.000 0.189 0.000 1.341 533 F CB 0.578 39.619 39.000 0.067 0.000 1.104 533 F HN 0.418 nan 8.300 nan 0.000 0.603 534 N N 0.994 119.826 118.700 0.220 0.000 2.571 534 N HA 0.310 5.050 4.740 0.000 0.000 0.273 534 N C -1.650 173.942 175.510 0.136 0.000 1.340 534 N CA -0.941 52.193 53.050 0.141 0.000 0.789 534 N CB 1.562 40.091 38.487 0.071 0.000 1.514 534 N HN 0.548 nan 8.380 nan 0.000 0.499 535 E N 0.186 120.447 120.200 0.102 0.000 2.546 535 E HA 0.272 4.622 4.350 0.000 0.000 0.227 535 E C -1.758 174.883 176.600 0.069 0.000 1.009 535 E CA -1.514 54.942 56.400 0.092 0.000 0.813 535 E CB 1.307 31.057 29.700 0.084 0.000 1.269 535 E HN 0.454 nan 8.360 nan 0.000 0.432 536 P HA -0.130 nan 4.420 nan 0.000 0.211 536 P C 0.169 177.496 177.300 0.045 0.000 1.179 536 P CA 1.241 64.369 63.100 0.047 0.000 0.910 536 P CB 0.262 31.987 31.700 0.042 0.000 0.785 537 N N -2.282 116.447 118.700 0.048 0.000 2.338 537 N HA 0.304 5.044 4.740 0.000 0.000 0.251 537 N C 0.370 175.908 175.510 0.047 0.000 1.199 537 N CA 0.464 53.539 53.050 0.042 0.000 0.879 537 N CB 0.860 39.369 38.487 0.037 0.000 1.159 537 N HN 0.150 nan 8.380 nan 0.000 0.514 538 G N 1.023 109.856 108.800 0.055 0.000 2.179 538 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 538 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 538 G C -0.428 174.514 174.900 0.070 0.000 0.990 538 G CA -0.569 44.566 45.100 0.058 0.000 0.646 538 G HN 0.383 nan 8.290 nan 0.000 0.517 539 N N 0.359 119.109 118.700 0.082 0.000 2.446 539 N HA 0.477 5.217 4.740 0.000 0.000 0.265 539 N C -0.413 175.182 175.510 0.142 0.000 0.975 539 N CA -0.822 52.291 53.050 0.105 0.000 0.928 539 N CB 1.884 40.430 38.487 0.098 0.000 1.160 539 N HN 0.116 nan 8.380 nan 0.000 0.495 540 L N 3.938 125.261 121.223 0.167 0.000 2.574 540 L HA -0.018 4.322 4.340 0.000 0.000 0.281 540 L C 0.369 177.449 176.870 0.350 0.000 1.212 540 L CA 0.572 55.550 54.840 0.230 0.000 1.082 540 L CB -0.922 41.251 42.059 0.191 0.000 1.362 540 L HN 0.565 nan 8.230 nan 0.000 0.451 541 Q N 2.975 122.963 119.800 0.312 0.000 2.385 541 Q HA 0.391 4.731 4.340 0.000 0.000 0.262 541 Q C -1.397 174.696 176.000 0.154 0.000 1.050 541 Q CA -0.919 55.070 55.803 0.311 0.000 0.903 541 Q CB 1.405 30.258 28.738 0.192 0.000 1.325 541 Q HN 0.408 nan 8.270 nan 0.000 0.485 542 Y N 0.731 120.916 120.300 -0.191 0.000 2.426 542 Y HA 0.205 4.755 4.550 0.000 0.000 0.325 542 Y C -0.618 175.182 175.900 -0.166 0.000 0.989 542 Y CA -0.419 57.337 58.100 -0.573 0.000 1.284 542 Y CB 0.879 38.599 38.460 -1.232 0.000 1.104 542 Y HN 0.949 nan 8.280 nan 0.000 0.481 543 Q N 3.874 123.342 119.800 -0.553 0.000 2.426 543 Q HA -0.327 4.013 4.340 0.000 0.000 0.254 543 Q C 1.038 176.956 176.000 -0.137 0.000 1.017 543 Q CA 1.421 56.997 55.803 -0.378 0.000 1.083 543 Q CB -1.348 27.063 28.738 -0.544 0.000 1.552 543 Q HN 1.238 nan 8.270 nan 0.000 0.532 544 G N -0.712 108.061 108.800 -0.046 0.000 3.330 544 G HA2 -0.197 3.763 3.960 0.000 0.000 0.197 544 G HA3 -0.197 3.763 3.960 0.000 0.000 0.197 544 G C -0.214 174.749 174.900 0.105 0.000 1.284 544 G CA -0.262 44.857 45.100 0.031 0.000 0.921 544 G HN 0.145 nan 8.290 nan 0.000 0.466 545 K N 1.771 122.283 120.400 0.187 0.000 2.382 545 K HA 0.358 4.678 4.320 0.000 0.000 0.275 545 K C -0.730 176.094 176.600 0.373 0.000 1.009 545 K CA -0.100 56.358 56.287 0.285 0.000 0.970 545 K CB 0.990 33.759 32.500 0.449 0.000 0.934 545 K HN 0.316 nan 8.250 nan 0.000 0.479 546 D N 2.441 123.034 120.400 0.322 0.000 2.256 546 D HA -0.007 4.633 4.640 0.000 0.000 0.250 546 D C 0.927 177.558 176.300 0.553 0.000 1.093 546 D CA -0.411 53.796 54.000 0.345 0.000 0.882 546 D CB 1.054 41.970 40.800 0.194 0.000 1.185 546 D HN 0.374 nan 8.370 nan 0.000 0.437 547 I N 3.565 124.489 120.570 0.589 0.000 2.597 547 I HA -0.283 3.887 4.170 0.000 0.000 0.262 547 I C 1.939 178.510 176.117 0.756 0.000 1.194 547 I CA 2.007 63.725 61.300 0.697 0.000 1.437 547 I CB -0.423 37.852 38.000 0.459 0.000 1.096 547 I HN 0.533 nan 8.210 nan 0.000 0.451 548 T N -3.591 111.212 114.554 0.414 0.000 3.113 548 T HA 0.064 4.414 4.350 0.000 0.000 0.256 548 T C 1.354 176.106 174.700 0.087 0.000 1.131 548 T CA 0.499 62.604 62.100 0.009 0.000 1.074 548 T CB -0.448 68.252 68.868 -0.281 0.000 0.944 548 T HN 0.510 nan 8.240 nan 0.000 0.516 549 E N 0.247 120.562 120.200 0.192 0.000 2.465 549 E HA 0.229 4.579 4.350 0.000 0.000 0.191 549 E C -0.925 175.483 176.600 -0.320 0.000 1.053 549 E CA -0.109 56.214 56.400 -0.129 0.000 0.869 549 E CB 0.129 29.645 29.700 -0.306 0.000 0.977 549 E HN 0.557 nan 8.360 nan 0.000 0.483 550 F N 0.233 120.394 119.950 0.352 0.000 2.551 550 F HA 0.270 4.797 4.527 -0.000 0.000 0.316 550 F C 0.092 176.140 175.800 0.414 0.000 1.089 550 F CA -1.530 56.682 58.000 0.353 0.000 0.915 550 F CB 1.356 40.569 39.000 0.354 0.000 1.186 550 F HN -0.276 nan 8.300 nan 0.000 0.456 551 D N 1.314 121.982 120.400 0.447 0.000 2.256 551 D HA 0.328 4.968 4.640 0.000 0.000 0.250 551 D C -1.246 175.201 176.300 0.245 0.000 1.093 551 D CA 0.041 54.257 54.000 0.360 0.000 0.882 551 D CB 0.581 41.521 40.800 0.233 0.000 1.185 551 D HN 0.170 nan 8.370 nan 0.000 0.437 552 F N 3.041 122.946 119.950 -0.076 0.000 2.391 552 F HA 0.377 4.904 4.527 -0.000 0.000 0.359 552 F C 0.322 175.774 175.800 -0.580 0.000 1.122 552 F CA -0.666 57.121 58.000 -0.354 0.000 1.120 552 F CB 0.790 39.541 39.000 -0.415 0.000 1.142 552 F HN 0.191 nan 8.300 nan 0.000 0.483 553 N N 4.714 123.117 118.700 -0.496 0.000 2.399 553 N HA 0.387 5.128 4.740 0.000 0.000 0.280 553 N C -1.155 174.136 175.510 -0.365 0.000 1.008 553 N CA -0.297 52.531 53.050 -0.371 0.000 0.894 553 N CB 1.782 40.227 38.487 -0.069 0.000 1.273 553 N HN 0.189 nan 8.380 nan 0.000 0.486 554 F N 0.051 120.112 119.950 0.185 0.000 2.572 554 F HA 0.342 4.869 4.527 0.000 0.000 0.342 554 F C 0.920 176.804 175.800 0.141 0.000 1.064 554 F CA -1.098 57.013 58.000 0.186 0.000 1.008 554 F CB 0.620 39.695 39.000 0.125 0.000 1.303 554 F HN 0.374 nan 8.300 nan 0.000 0.492 555 D N -1.115 119.470 120.400 0.308 0.000 2.388 555 D HA 0.182 4.822 4.640 0.000 0.000 0.254 555 D C 0.874 177.207 176.300 0.054 0.000 1.111 555 D CA -0.612 53.404 54.000 0.028 0.000 0.993 555 D CB 0.511 41.267 40.800 -0.073 0.000 1.118 555 D HN 0.636 nan 8.370 nan 0.000 0.502 556 Q N -0.854 118.936 119.800 -0.017 0.000 2.156 556 Q HA -0.323 4.017 4.340 0.000 0.000 0.211 556 Q C 1.562 177.571 176.000 0.015 0.000 0.995 556 Q CA 1.819 57.625 55.803 0.005 0.000 0.877 556 Q CB 0.065 28.790 28.738 -0.022 0.000 0.920 556 Q HN 0.501 nan 8.270 nan 0.000 0.416 557 Q N -0.511 119.294 119.800 0.008 0.000 1.896 557 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 557 Q C 2.250 178.253 176.000 0.005 0.000 0.978 557 Q CA 1.876 57.681 55.803 0.004 0.000 0.850 557 Q CB -1.009 27.730 28.738 0.002 0.000 0.908 557 Q HN 0.371 nan 8.270 nan 0.000 0.431 558 T N 1.664 116.231 114.554 0.021 0.000 2.755 558 T HA -0.226 4.124 4.350 0.000 0.000 0.266 558 T C 1.965 176.597 174.700 -0.114 0.000 1.041 558 T CA 1.737 63.815 62.100 -0.037 0.000 1.147 558 T CB -0.374 68.524 68.868 0.050 0.000 0.847 558 T HN 0.341 nan 8.240 nan 0.000 0.478 559 S N 0.295 116.018 115.700 0.039 0.000 2.365 559 S HA -0.215 4.255 4.470 0.000 0.000 0.221 559 S C 2.170 176.758 174.600 -0.019 0.000 1.037 559 S CA 1.435 59.683 58.200 0.080 0.000 1.060 559 S CB -0.340 62.945 63.200 0.141 0.000 0.974 559 S HN 0.431 nan 8.310 nan 0.000 0.427 560 Q N 1.347 121.140 119.800 -0.012 0.000 2.002 560 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 560 Q C 2.227 178.191 176.000 -0.059 0.000 0.988 560 Q CA 1.401 57.189 55.803 -0.025 0.000 0.843 560 Q CB -1.280 27.448 28.738 -0.017 0.000 0.908 560 Q HN 0.639 nan 8.270 nan 0.000 0.420 561 N N 0.748 119.404 118.700 -0.074 0.000 2.242 561 N HA -0.175 4.565 4.740 0.000 0.000 0.191 561 N C 1.590 177.023 175.510 -0.128 0.000 1.005 561 N CA 1.085 54.081 53.050 -0.090 0.000 0.877 561 N CB -0.051 38.382 38.487 -0.090 0.000 0.983 561 N HN 0.315 nan 8.380 nan 0.000 0.439 562 I N -0.209 120.248 120.570 -0.188 0.000 2.927 562 I HA -0.080 4.090 4.170 0.000 0.000 0.268 562 I C 2.366 178.409 176.117 -0.125 0.000 1.153 562 I CA 0.130 61.296 61.300 -0.224 0.000 1.459 562 I CB -0.152 37.566 38.000 -0.470 0.000 1.149 562 I HN 0.035 nan 8.210 nan 0.000 0.443 563 K N 1.544 121.894 120.400 -0.082 0.000 2.057 563 K HA -0.183 4.137 4.320 0.000 0.000 0.207 563 K C 1.751 178.331 176.600 -0.032 0.000 1.049 563 K CA 1.584 57.853 56.287 -0.031 0.000 0.931 563 K CB -0.021 32.477 32.500 -0.004 0.000 0.714 563 K HN 0.256 nan 8.250 nan 0.000 0.440 564 N N 0.924 119.600 118.700 -0.039 0.000 2.364 564 N HA -0.155 4.585 4.740 0.000 0.000 0.183 564 N C 1.634 177.123 175.510 -0.035 0.000 1.022 564 N CA 1.135 54.166 53.050 -0.032 0.000 0.883 564 N CB 0.031 38.498 38.487 -0.033 0.000 0.965 564 N HN 0.449 nan 8.380 nan 0.000 0.438 565 Q N 0.294 120.065 119.800 -0.048 0.000 2.089 565 Q HA 0.134 4.474 4.340 0.000 0.000 0.195 565 Q C 2.093 178.071 176.000 -0.037 0.000 0.963 565 Q CA 0.476 56.252 55.803 -0.046 0.000 0.834 565 Q CB 0.051 28.751 28.738 -0.063 0.000 0.906 565 Q HN 0.299 nan 8.270 nan 0.000 0.452 566 L N 0.382 121.582 121.223 -0.038 0.000 2.353 566 L HA -0.144 4.196 4.340 0.000 0.000 0.220 566 L C 2.214 179.075 176.870 -0.015 0.000 1.133 566 L CA 0.572 55.397 54.840 -0.026 0.000 0.798 566 L CB -0.448 41.599 42.059 -0.020 0.000 0.922 566 L HN 0.212 nan 8.230 nan 0.000 0.445 567 A N 0.185 122.996 122.820 -0.016 0.000 1.850 567 A HA -0.106 4.214 4.320 0.000 0.000 0.212 567 A C 1.903 179.481 177.584 -0.010 0.000 1.208 567 A CA 0.698 52.729 52.037 -0.010 0.000 0.609 567 A CB -0.300 18.693 19.000 -0.010 0.000 0.860 567 A HN 0.366 nan 8.150 nan 0.000 0.448 568 E N -0.341 119.851 120.200 -0.013 0.000 2.461 568 E HA 0.109 4.459 4.350 0.000 0.000 0.196 568 E C 0.159 176.753 176.600 -0.011 0.000 1.129 568 E CA 0.097 56.490 56.400 -0.012 0.000 0.902 568 E CB -0.130 29.562 29.700 -0.014 0.000 0.963 568 E HN 0.543 nan 8.360 nan 0.000 0.503 569 L N 0.066 121.283 121.223 -0.011 0.000 3.259 569 L HA 0.144 4.484 4.340 0.000 0.000 0.292 569 L C -0.309 176.558 176.870 -0.006 0.000 1.219 569 L CA -0.464 54.370 54.840 -0.010 0.000 1.035 569 L CB 0.264 42.314 42.059 -0.015 0.000 1.424 569 L HN 0.009 nan 8.230 nan 0.000 0.603 570 N N 2.550 121.247 118.700 -0.004 0.000 2.601 570 N HA -0.165 4.575 4.740 0.000 0.000 0.298 570 N C -0.296 175.215 175.510 0.002 0.000 1.227 570 N CA 1.176 54.225 53.050 -0.000 0.000 0.732 570 N CB -0.261 38.226 38.487 0.001 0.000 0.964 570 N HN 0.482 nan 8.380 nan 0.000 0.549 571 A N 0.643 123.464 122.820 0.003 0.000 2.590 571 A HA 0.589 4.909 4.320 0.000 0.000 0.294 571 A C 0.516 178.107 177.584 0.011 0.000 1.046 571 A CA 0.088 52.129 52.037 0.007 0.000 0.684 571 A CB 1.286 20.288 19.000 0.004 0.000 1.279 571 A HN 0.322 nan 8.150 nan 0.000 0.415 572 T N -0.280 114.285 114.554 0.019 0.000 2.959 572 T HA 0.159 4.509 4.350 0.000 0.000 0.254 572 T C 0.249 174.974 174.700 0.040 0.000 1.003 572 T CA 0.652 62.769 62.100 0.027 0.000 0.950 572 T CB -0.355 68.530 68.868 0.029 0.000 1.090 572 T HN 0.574 nan 8.240 nan 0.000 0.503 573 N N 1.909 120.636 118.700 0.046 0.000 2.469 573 N HA 0.233 4.973 4.740 0.000 0.000 0.253 573 N C 0.828 176.361 175.510 0.039 0.000 0.970 573 N CA -0.170 52.932 53.050 0.085 0.000 0.940 573 N CB 1.179 39.731 38.487 0.108 0.000 1.128 573 N HN 0.350 nan 8.380 nan 0.000 0.503 574 I N 4.131 124.674 120.570 -0.045 0.000 2.394 574 I HA -0.208 3.962 4.170 0.000 0.000 0.251 574 I C 0.814 176.781 176.117 -0.251 0.000 1.136 574 I CA 1.062 62.242 61.300 -0.199 0.000 1.425 574 I CB 0.075 37.859 38.000 -0.359 0.000 1.079 574 I HN 0.535 nan 8.210 nan 0.000 0.425 575 Y N 0.973 121.163 120.300 -0.183 0.000 2.384 575 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 575 Y C 2.512 178.370 175.900 -0.069 0.000 1.152 575 Y CA 1.639 59.652 58.100 -0.144 0.000 1.258 575 Y CB -0.873 37.538 38.460 -0.081 0.000 0.979 575 Y HN 0.204 nan 8.280 nan 0.000 0.549 576 T N -0.717 113.888 114.554 0.084 0.000 2.815 576 T HA -0.089 4.261 4.350 0.000 0.000 0.244 576 T C 1.793 176.501 174.700 0.013 0.000 1.040 576 T CA 1.406 63.536 62.100 0.051 0.000 1.176 576 T CB -0.774 68.121 68.868 0.044 0.000 0.880 576 T HN 0.217 nan 8.240 nan 0.000 0.414 577 V N 1.339 121.247 119.914 -0.010 0.000 3.593 577 V HA 0.159 4.279 4.120 0.000 0.000 0.275 577 V C 1.954 178.022 176.094 -0.044 0.000 1.237 577 V CA 0.346 62.632 62.300 -0.022 0.000 1.194 577 V CB -1.682 30.125 31.823 -0.026 0.000 0.949 577 V HN 0.186 nan 8.190 nan 0.000 0.467 578 L N 2.919 124.108 121.223 -0.056 0.000 1.978 578 L HA -0.223 4.117 4.340 0.000 0.000 0.218 578 L C 2.300 179.145 176.870 -0.041 0.000 1.075 578 L CA 2.659 57.451 54.840 -0.080 0.000 0.767 578 L CB -0.821 41.196 42.059 -0.070 0.000 0.890 578 L HN 0.763 nan 8.230 nan 0.000 0.434 579 D N -0.911 119.478 120.400 -0.018 0.000 2.403 579 D HA -0.142 4.498 4.640 0.000 0.000 0.260 579 D C 0.564 176.856 176.300 -0.013 0.000 1.243 579 D CA 0.443 54.437 54.000 -0.010 0.000 0.918 579 D CB -0.272 40.531 40.800 0.005 0.000 0.939 579 D HN 0.471 nan 8.370 nan 0.000 0.507 580 K N 0.274 120.661 120.400 -0.023 0.000 2.665 580 K HA 0.197 4.517 4.320 0.000 0.000 0.194 580 K C -0.425 176.155 176.600 -0.034 0.000 1.135 580 K CA -0.478 55.795 56.287 -0.023 0.000 1.089 580 K CB 1.227 33.716 32.500 -0.018 0.000 0.817 580 K HN 0.039 nan 8.250 nan 0.000 0.506 581 I N 2.548 123.093 120.570 -0.041 0.000 2.312 581 I HA 0.210 4.380 4.170 0.000 0.000 0.290 581 I C -0.009 176.078 176.117 -0.049 0.000 1.008 581 I CA -0.826 60.441 61.300 -0.055 0.000 1.226 581 I CB 0.948 38.908 38.000 -0.066 0.000 1.371 581 I HN -0.134 nan 8.210 nan 0.000 0.468 582 K N 7.294 127.662 120.400 -0.052 0.000 2.316 582 K HA 0.395 4.715 4.320 0.000 0.000 0.289 582 K C -0.325 176.243 176.600 -0.053 0.000 1.070 582 K CA -0.359 55.901 56.287 -0.045 0.000 0.928 582 K CB 1.044 33.521 32.500 -0.039 0.000 1.039 582 K HN 0.511 nan 8.250 nan 0.000 0.480 583 L N 3.919 125.116 121.223 -0.043 0.000 2.278 583 L HA 0.232 4.572 4.340 0.000 0.000 0.287 583 L C 0.416 177.266 176.870 -0.033 0.000 1.072 583 L CA -0.245 54.570 54.840 -0.041 0.000 0.819 583 L CB 0.319 42.360 42.059 -0.029 0.000 1.176 583 L HN 0.483 nan 8.230 nan 0.000 0.435 584 N N 1.781 120.460 118.700 -0.034 0.000 2.456 584 N HA 0.552 5.292 4.740 0.000 0.000 0.296 584 N C -0.144 175.357 175.510 -0.014 0.000 1.102 584 N CA -0.790 52.245 53.050 -0.024 0.000 0.924 584 N CB 1.700 40.170 38.487 -0.027 0.000 1.186 584 N HN 0.675 nan 8.380 nan 0.000 0.492 585 A N 1.334 124.148 122.820 -0.010 0.000 2.583 585 A HA -0.013 4.307 4.320 0.000 0.000 0.231 585 A C 0.650 178.236 177.584 0.004 0.000 1.065 585 A CA 0.538 52.573 52.037 -0.005 0.000 0.760 585 A CB -0.112 18.886 19.000 -0.005 0.000 1.001 585 A HN 0.989 nan 8.150 nan 0.000 0.509 586 K N -1.329 119.080 120.400 0.014 0.000 3.500 586 K HA -0.187 4.133 4.320 0.000 0.000 0.313 586 K C 0.186 176.815 176.600 0.050 0.000 1.338 586 K CA 1.351 57.657 56.287 0.032 0.000 0.963 586 K CB -1.759 30.755 32.500 0.022 0.000 1.267 586 K HN 0.786 nan 8.250 nan 0.000 0.448 587 M N 1.676 121.301 119.600 0.041 0.000 2.217 587 M HA 0.131 4.611 4.480 0.000 0.000 0.354 587 M C -0.584 175.785 176.300 0.114 0.000 1.225 587 M CA 0.453 55.786 55.300 0.057 0.000 1.137 587 M CB 0.538 33.147 32.600 0.015 0.000 1.576 587 M HN 0.115 nan 8.290 nan 0.000 0.461 588 N N 5.588 124.404 118.700 0.193 0.000 2.314 588 N HA 0.613 5.353 4.740 0.000 0.000 0.294 588 N C -1.595 174.128 175.510 0.355 0.000 1.029 588 N CA -0.682 52.539 53.050 0.285 0.000 0.845 588 N CB 2.025 40.798 38.487 0.477 0.000 1.321 588 N HN 0.529 nan 8.380 nan 0.000 0.481 589 I N 1.936 122.643 120.570 0.229 0.000 2.619 589 I HA 0.290 4.460 4.170 0.000 0.000 0.292 589 I C -1.348 174.729 176.117 -0.066 0.000 1.100 589 I CA -0.849 60.575 61.300 0.206 0.000 1.043 589 I CB 2.379 40.510 38.000 0.218 0.000 1.239 589 I HN 0.273 nan 8.210 nan 0.000 0.420 590 L N 7.682 128.806 121.223 -0.164 0.000 2.337 590 L HA 0.514 4.854 4.340 0.000 0.000 0.269 590 L C -0.967 175.701 176.870 -0.337 0.000 1.018 590 L CA -0.258 54.417 54.840 -0.276 0.000 0.876 590 L CB 0.685 42.605 42.059 -0.232 0.000 1.236 590 L HN 0.318 nan 8.230 nan 0.000 0.436 591 I N 5.862 126.212 120.570 -0.366 0.000 2.291 591 I HA 0.364 4.534 4.170 0.000 0.000 0.290 591 I C 0.238 176.323 176.117 -0.055 0.000 1.050 591 I CA -0.096 61.001 61.300 -0.338 0.000 1.245 591 I CB 0.467 38.160 38.000 -0.511 0.000 1.405 591 I HN 0.664 nan 8.210 nan 0.000 0.478 592 R N 3.405 123.938 120.500 0.055 0.000 2.740 592 R HA 0.464 4.804 4.340 0.000 0.000 0.282 592 R C -0.458 176.134 176.300 0.488 0.000 0.969 592 R CA -0.884 55.294 56.100 0.130 0.000 0.918 592 R CB 1.964 32.117 30.300 -0.245 0.000 1.175 592 R HN 0.375 nan 8.270 nan 0.000 0.464 593 D N 1.906 122.637 120.400 0.552 0.000 2.533 593 D HA -0.080 4.560 4.640 0.000 0.000 0.236 593 D C 0.136 176.609 176.300 0.287 0.000 1.137 593 D CA 0.542 54.717 54.000 0.291 0.000 0.867 593 D CB 1.114 42.121 40.800 0.344 0.000 1.170 593 D HN 0.658 nan 8.370 nan 0.000 0.474 594 K N 3.568 123.994 120.400 0.044 0.000 2.432 594 K HA -0.027 4.293 4.320 0.000 0.000 0.196 594 K C 1.854 178.447 176.600 -0.011 0.000 1.038 594 K CA 0.144 56.483 56.287 0.086 0.000 0.986 594 K CB 0.348 32.877 32.500 0.048 0.000 0.782 594 K HN 0.365 nan 8.250 nan 0.000 0.485 595 R N 0.012 120.428 120.500 -0.140 0.000 2.082 595 R HA -0.072 4.268 4.340 0.000 0.000 0.228 595 R C 0.504 176.583 176.300 -0.367 0.000 1.140 595 R CA 1.166 57.042 56.100 -0.373 0.000 0.920 595 R CB -0.417 29.417 30.300 -0.777 0.000 0.828 595 R HN 0.004 nan 8.270 nan 0.000 0.430 596 F N 0.335 120.178 119.950 -0.177 0.000 2.403 596 F HA 0.175 4.702 4.527 -0.000 0.000 0.320 596 F C 1.181 176.766 175.800 -0.358 0.000 1.176 596 F CA -0.420 57.409 58.000 -0.284 0.000 1.206 596 F CB 0.036 38.830 39.000 -0.344 0.000 1.235 596 F HN 0.012 nan 8.300 nan 0.000 0.565 597 H N -0.998 117.948 119.070 -0.207 0.000 2.544 597 H HA 0.334 4.890 4.556 0.000 0.000 0.365 597 H C -1.233 173.839 175.328 -0.426 0.000 1.268 597 H CA -0.555 55.357 56.048 -0.226 0.000 1.400 597 H CB 0.854 30.570 29.762 -0.077 0.000 1.538 597 H HN 0.429 nan 8.280 nan 0.000 0.597 598 Y N 0.368 120.774 120.300 0.177 0.000 2.545 598 Y HA 0.080 4.630 4.550 0.000 0.000 0.348 598 Y C 0.196 176.140 175.900 0.074 0.000 1.002 598 Y CA -1.052 57.109 58.100 0.101 0.000 1.039 598 Y CB 1.262 39.770 38.460 0.078 0.000 1.271 598 Y HN 0.727 nan 8.280 nan 0.000 0.467 599 D N 0.303 120.854 120.400 0.251 0.000 2.406 599 D HA 0.188 4.828 4.640 0.000 0.000 0.288 599 D C 1.093 177.471 176.300 0.131 0.000 1.186 599 D CA -0.200 53.889 54.000 0.149 0.000 1.098 599 D CB 0.300 41.161 40.800 0.102 0.000 1.160 599 D HN 0.499 nan 8.370 nan 0.000 0.561 600 R N -1.081 119.475 120.500 0.094 0.000 2.173 600 R HA 0.092 4.432 4.340 0.000 0.000 0.208 600 R C 0.574 176.914 176.300 0.066 0.000 1.035 600 R CA 0.439 56.587 56.100 0.080 0.000 1.004 600 R CB -0.071 30.261 30.300 0.052 0.000 0.917 600 R HN 0.304 nan 8.270 nan 0.000 0.462 601 N N 0.889 119.623 118.700 0.057 0.000 2.270 601 N HA 0.064 4.804 4.740 0.000 0.000 0.198 601 N C -0.858 174.676 175.510 0.039 0.000 1.117 601 N CA 0.018 53.094 53.050 0.042 0.000 0.845 601 N CB 0.499 39.000 38.487 0.023 0.000 0.980 601 N HN 0.116 nan 8.380 nan 0.000 0.486 602 N N 0.518 119.245 118.700 0.046 0.000 2.726 602 N HA -0.161 4.579 4.740 0.000 0.000 0.253 602 N C -1.093 174.407 175.510 -0.016 0.000 1.059 602 N CA 0.716 53.739 53.050 -0.045 0.000 0.701 602 N CB -1.320 37.100 38.487 -0.112 0.000 0.899 602 N HN 0.363 nan 8.380 nan 0.000 0.548 603 I N -0.708 119.950 120.570 0.148 0.000 2.693 603 I HA 0.536 4.706 4.170 0.000 0.000 0.303 603 I C 0.893 177.164 176.117 0.257 0.000 1.025 603 I CA -1.262 60.121 61.300 0.137 0.000 1.086 603 I CB 1.708 39.739 38.000 0.050 0.000 1.268 603 I HN 0.134 nan 8.210 nan 0.000 0.440 604 A N 4.023 126.902 122.820 0.098 0.000 2.535 604 A HA 0.305 4.625 4.320 0.000 0.000 0.290 604 A C 0.832 178.363 177.584 -0.089 0.000 1.270 604 A CA -0.108 51.872 52.037 -0.095 0.000 0.937 604 A CB -0.589 18.241 19.000 -0.283 0.000 1.096 604 A HN 0.613 nan 8.150 nan 0.000 0.534 605 V N 2.949 122.827 119.914 -0.061 0.000 2.365 605 V HA 0.423 4.543 4.120 0.000 0.000 0.232 605 V C 1.347 177.420 176.094 -0.036 0.000 1.065 605 V CA 1.131 63.417 62.300 -0.022 0.000 1.054 605 V CB -1.032 30.811 31.823 0.033 0.000 0.685 605 V HN 1.113 nan 8.190 nan 0.000 0.480 606 G N -1.331 107.448 108.800 -0.036 0.000 2.717 606 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 606 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 606 G C -0.716 174.054 174.900 -0.216 0.000 1.424 606 G CA 0.111 45.178 45.100 -0.055 0.000 1.033 606 G HN 0.530 nan 8.290 nan 0.000 0.577 607 A N 1.476 124.213 122.820 -0.138 0.000 2.599 607 A HA 0.756 5.076 4.320 0.000 0.000 0.257 607 A C 0.128 177.437 177.584 -0.458 0.000 1.641 607 A CA -0.411 51.424 52.037 -0.337 0.000 0.842 607 A CB 0.311 19.130 19.000 -0.302 0.000 1.599 607 A HN 0.568 nan 8.150 nan 0.000 0.585 608 D N -0.526 119.693 120.400 -0.301 0.000 2.253 608 D HA 0.228 4.868 4.640 0.000 0.000 0.249 608 D C 0.848 177.078 176.300 -0.115 0.000 1.049 608 D CA -0.177 53.714 54.000 -0.181 0.000 0.929 608 D CB 0.981 41.734 40.800 -0.078 0.000 1.176 608 D HN 0.571 nan 8.370 nan 0.000 0.437 609 E N 0.604 120.757 120.200 -0.078 0.000 2.136 609 E HA -0.206 4.144 4.350 0.000 0.000 0.202 609 E C 1.707 178.284 176.600 -0.039 0.000 1.019 609 E CA 1.348 57.718 56.400 -0.051 0.000 0.819 609 E CB 0.046 29.722 29.700 -0.040 0.000 0.739 609 E HN 0.287 nan 8.360 nan 0.000 0.458 610 S N 0.694 116.369 115.700 -0.042 0.000 2.444 610 S HA -0.208 4.262 4.470 0.000 0.000 0.225 610 S C 2.257 176.837 174.600 -0.033 0.000 1.042 610 S CA 1.590 59.770 58.200 -0.035 0.000 1.132 610 S CB -0.637 62.538 63.200 -0.042 0.000 1.099 610 S HN 0.101 nan 8.310 nan 0.000 0.417 611 V N 1.909 121.783 119.914 -0.066 0.000 2.317 611 V HA -0.217 3.903 4.120 0.000 0.000 0.251 611 V C 2.311 178.401 176.094 -0.006 0.000 1.065 611 V CA 1.829 64.083 62.300 -0.078 0.000 1.049 611 V CB -1.152 30.558 31.823 -0.188 0.000 0.651 611 V HN 0.326 nan 8.190 nan 0.000 0.450 612 V N -0.180 119.738 119.914 0.007 0.000 2.220 612 V HA -0.336 3.784 4.120 0.000 0.000 0.246 612 V C 2.463 178.656 176.094 0.164 0.000 1.049 612 V CA 2.477 64.835 62.300 0.096 0.000 1.003 612 V CB -0.814 31.028 31.823 0.032 0.000 0.634 612 V HN 0.529 nan 8.190 nan 0.000 0.444 613 K N -0.245 120.188 120.400 0.056 0.000 2.034 613 K HA -0.316 4.004 4.320 0.000 0.000 0.214 613 K C 2.174 178.864 176.600 0.150 0.000 1.051 613 K CA 2.120 58.444 56.287 0.060 0.000 0.931 613 K CB -0.366 32.147 32.500 0.021 0.000 0.715 613 K HN 0.447 nan 8.250 nan 0.000 0.446 614 E N 1.073 121.332 120.200 0.098 0.000 2.068 614 E HA -0.259 4.091 4.350 0.000 0.000 0.207 614 E C 1.794 178.462 176.600 0.113 0.000 1.032 614 E CA 2.055 58.503 56.400 0.080 0.000 0.839 614 E CB -0.407 29.312 29.700 0.033 0.000 0.758 614 E HN 0.326 nan 8.360 nan 0.000 0.457 615 A N -0.644 122.260 122.820 0.140 0.000 2.084 615 A HA -0.220 4.100 4.320 0.000 0.000 0.221 615 A C 1.546 179.117 177.584 -0.022 0.000 1.161 615 A CA 2.102 54.175 52.037 0.060 0.000 0.653 615 A CB -0.853 18.167 19.000 0.032 0.000 0.802 615 A HN 0.495 nan 8.150 nan 0.000 0.457 616 H N -2.040 117.065 119.070 0.058 0.000 2.622 616 H HA 0.185 4.741 4.556 -0.000 0.000 0.269 616 H C 1.727 177.096 175.328 0.068 0.000 0.977 616 H CA 0.456 56.542 56.048 0.062 0.000 1.179 616 H CB -0.048 29.756 29.762 0.070 0.000 1.458 616 H HN 0.517 nan 8.280 nan 0.000 0.531 617 R N 1.384 121.982 120.500 0.163 0.000 2.185 617 R HA -0.130 4.210 4.340 0.000 0.000 0.247 617 R C -0.277 176.077 176.300 0.091 0.000 1.159 617 R CA 1.034 57.197 56.100 0.105 0.000 0.988 617 R CB 0.004 30.344 30.300 0.067 0.000 0.871 617 R HN 0.435 nan 8.270 nan 0.000 0.458 618 E N 0.366 120.613 120.200 0.078 0.000 2.283 618 E HA 0.230 4.580 4.350 0.000 0.000 0.278 618 E C -1.116 175.533 176.600 0.082 0.000 1.027 618 E CA -0.438 55.999 56.400 0.061 0.000 0.843 618 E CB 2.092 31.811 29.700 0.033 0.000 1.062 618 E HN -0.056 nan 8.360 nan 0.000 0.401 619 V N 4.061 124.026 119.914 0.085 0.000 2.876 619 V HA 0.237 4.357 4.120 0.000 0.000 0.312 619 V C 0.260 176.395 176.094 0.068 0.000 1.085 619 V CA -0.600 61.763 62.300 0.105 0.000 0.945 619 V CB 1.860 33.791 31.823 0.179 0.000 1.017 619 V HN 0.681 nan 8.190 nan 0.000 0.428 620 I N 1.417 122.021 120.570 0.056 0.000 4.197 620 I HA 0.304 4.474 4.170 0.000 0.000 0.307 620 I C 0.405 176.549 176.117 0.044 0.000 1.236 620 I CA 0.748 62.072 61.300 0.040 0.000 1.321 620 I CB 0.416 38.431 38.000 0.025 0.000 1.309 620 I HN 0.715 nan 8.210 nan 0.000 0.450 621 N N 0.988 119.720 118.700 0.053 0.000 2.648 621 N HA 0.128 4.868 4.740 0.000 0.000 0.272 621 N C -1.545 174.009 175.510 0.072 0.000 1.118 621 N CA 0.163 53.248 53.050 0.060 0.000 0.973 621 N CB 1.883 40.398 38.487 0.047 0.000 1.565 621 N HN -0.225 nan 8.380 nan 0.000 0.542 622 S N 1.271 117.030 115.700 0.098 0.000 2.480 622 S HA 0.637 5.107 4.470 0.000 0.000 0.286 622 S C -0.345 174.329 174.600 0.124 0.000 1.180 622 S CA -0.411 57.864 58.200 0.126 0.000 1.075 622 S CB 1.376 64.700 63.200 0.207 0.000 0.996 622 S HN 0.581 nan 8.310 nan 0.000 0.487 623 S N 0.754 116.551 115.700 0.161 0.000 2.607 623 S HA 0.462 4.932 4.470 0.000 0.000 0.273 623 S C 0.853 175.593 174.600 0.234 0.000 1.148 623 S CA -0.359 57.939 58.200 0.164 0.000 0.833 623 S CB 1.131 64.421 63.200 0.151 0.000 1.130 623 S HN 0.753 nan 8.310 nan 0.000 0.470 624 T N -0.108 114.545 114.554 0.165 0.000 3.160 624 T HA 0.212 4.562 4.350 0.000 0.000 0.257 624 T C 0.818 175.680 174.700 0.270 0.000 1.147 624 T CA 0.843 63.031 62.100 0.146 0.000 1.064 624 T CB -0.306 68.612 68.868 0.083 0.000 0.949 624 T HN 0.635 nan 8.240 nan 0.000 0.526 625 E N 0.718 121.096 120.200 0.297 0.000 2.152 625 E HA 0.449 4.799 4.350 0.000 0.000 0.195 625 E C 0.964 177.625 176.600 0.101 0.000 0.934 625 E CA 0.091 56.637 56.400 0.243 0.000 0.869 625 E CB 0.501 30.303 29.700 0.171 0.000 0.842 625 E HN 0.550 nan 8.360 nan 0.000 0.472 626 G N 0.632 109.406 108.800 -0.044 0.000 2.596 626 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 626 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 626 G C -1.400 173.289 174.900 -0.350 0.000 1.513 626 G CA -0.912 43.746 45.100 -0.736 0.000 0.851 626 G HN -0.039 nan 8.290 nan 0.000 0.548 627 L N 0.764 121.658 121.223 -0.549 0.000 2.397 627 L HA 0.545 4.885 4.340 0.000 0.000 0.271 627 L C -0.210 176.572 176.870 -0.146 0.000 1.148 627 L CA -0.777 53.888 54.840 -0.291 0.000 0.825 627 L CB 1.382 43.144 42.059 -0.496 0.000 1.117 627 L HN 0.414 nan 8.230 nan 0.000 0.456 628 L N 4.103 125.331 121.223 0.009 0.000 2.316 628 L HA 0.568 4.908 4.340 0.000 0.000 0.280 628 L C -0.927 175.956 176.870 0.022 0.000 1.006 628 L CA -0.051 54.852 54.840 0.105 0.000 0.836 628 L CB 1.145 43.286 42.059 0.137 0.000 1.221 628 L HN 0.331 nan 8.230 nan 0.000 0.418 629 L N 3.730 124.953 121.223 0.001 0.000 2.256 629 L HA 0.575 4.915 4.340 0.000 0.000 0.261 629 L C 0.220 177.086 176.870 -0.006 0.000 1.022 629 L CA -0.422 54.412 54.840 -0.010 0.000 0.828 629 L CB 1.563 43.596 42.059 -0.042 0.000 1.374 629 L HN 0.568 nan 8.230 nan 0.000 0.436 630 N N 0.113 118.805 118.700 -0.013 0.000 2.610 630 N HA 0.388 5.128 4.740 0.000 0.000 0.309 630 N C -0.647 174.840 175.510 -0.038 0.000 1.536 630 N CA -0.169 52.873 53.050 -0.014 0.000 0.954 630 N CB -0.152 38.333 38.487 -0.003 0.000 1.310 630 N HN 0.467 nan 8.380 nan 0.000 0.502 631 I N 0.012 120.535 120.570 -0.079 0.000 2.880 631 I HA -0.118 4.052 4.170 0.000 0.000 0.296 631 I C 0.773 176.845 176.117 -0.075 0.000 1.220 631 I CA 0.178 61.387 61.300 -0.153 0.000 1.435 631 I CB 0.228 38.082 38.000 -0.242 0.000 1.339 631 I HN 0.334 nan 8.210 nan 0.000 0.583 632 D N 5.497 125.858 120.400 -0.065 0.000 2.425 632 D HA -0.003 4.637 4.640 0.000 0.000 0.247 632 D C 0.979 177.292 176.300 0.021 0.000 1.147 632 D CA -0.129 53.869 54.000 -0.002 0.000 0.879 632 D CB 0.914 41.729 40.800 0.024 0.000 1.179 632 D HN 0.265 nan 8.370 nan 0.000 0.456 633 K N 3.033 123.452 120.400 0.031 0.000 1.991 633 K HA -0.156 4.164 4.320 0.000 0.000 0.212 633 K C 1.366 177.996 176.600 0.050 0.000 1.049 633 K CA 1.478 57.785 56.287 0.033 0.000 0.932 633 K CB -0.533 31.984 32.500 0.028 0.000 0.717 633 K HN 0.533 nan 8.250 nan 0.000 0.441 634 D N 0.692 121.144 120.400 0.085 0.000 2.203 634 D HA -0.155 4.485 4.640 0.000 0.000 0.199 634 D C 1.807 178.233 176.300 0.211 0.000 0.997 634 D CA 0.890 54.968 54.000 0.131 0.000 0.863 634 D CB -0.000 40.964 40.800 0.273 0.000 0.928 634 D HN 0.103 nan 8.370 nan 0.000 0.458 635 I N 0.553 121.261 120.570 0.229 0.000 2.260 635 I HA -0.088 4.082 4.170 0.000 0.000 0.237 635 I C 2.428 178.636 176.117 0.151 0.000 1.075 635 I CA 0.738 62.200 61.300 0.268 0.000 1.376 635 I CB -1.189 36.920 38.000 0.181 0.000 1.107 635 I HN 0.095 nan 8.210 nan 0.000 0.420 636 R N 1.945 122.500 120.500 0.092 0.000 2.198 636 R HA -0.273 4.067 4.340 0.000 0.000 0.258 636 R C 1.944 178.265 176.300 0.035 0.000 1.173 636 R CA 2.246 58.389 56.100 0.070 0.000 0.991 636 R CB -0.833 29.494 30.300 0.044 0.000 0.879 636 R HN 0.291 nan 8.270 nan 0.000 0.460 637 K N 1.635 122.041 120.400 0.010 0.000 2.442 637 K HA -0.035 4.285 4.320 0.000 0.000 0.198 637 K C 1.605 178.174 176.600 -0.053 0.000 1.042 637 K CA 1.160 57.425 56.287 -0.036 0.000 0.958 637 K CB -0.013 32.439 32.500 -0.080 0.000 0.766 637 K HN 0.647 nan 8.250 nan 0.000 0.474 638 I N -1.247 119.313 120.570 -0.017 0.000 3.914 638 I HA 0.239 4.409 4.170 0.000 0.000 0.333 638 I C -0.836 175.280 176.117 -0.001 0.000 1.449 638 I CA -0.675 60.616 61.300 -0.015 0.000 1.135 638 I CB 0.361 38.385 38.000 0.039 0.000 1.073 638 I HN -0.174 nan 8.210 nan 0.000 0.401 639 L N 1.118 122.335 121.223 -0.010 0.000 2.313 639 L HA 0.363 4.703 4.340 0.000 0.000 0.283 639 L C 1.299 178.112 176.870 -0.095 0.000 1.013 639 L CA 0.169 54.977 54.840 -0.054 0.000 0.816 639 L CB 1.550 43.570 42.059 -0.066 0.000 1.236 639 L HN 0.164 nan 8.230 nan 0.000 0.419 640 S N 2.250 117.894 115.700 -0.092 0.000 2.362 640 S HA 0.278 4.748 4.470 0.000 0.000 0.221 640 S C 0.681 175.235 174.600 -0.077 0.000 1.032 640 S CA 0.878 59.050 58.200 -0.046 0.000 0.973 640 S CB 0.383 63.572 63.200 -0.020 0.000 0.849 640 S HN 0.915 nan 8.310 nan 0.000 0.465 641 G N -1.231 107.452 108.800 -0.194 0.000 2.489 641 G HA2 0.518 4.478 3.960 0.000 0.000 0.305 641 G HA3 0.518 4.478 3.960 0.000 0.000 0.305 641 G C -2.249 172.406 174.900 -0.408 0.000 1.311 641 G CA -0.711 44.212 45.100 -0.294 0.000 0.813 641 G HN 0.187 nan 8.290 nan 0.000 0.480 642 Y N -0.684 119.671 120.300 0.091 0.000 2.462 642 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 642 Y C 0.229 176.187 175.900 0.097 0.000 0.976 642 Y CA -1.030 57.125 58.100 0.092 0.000 1.044 642 Y CB 2.177 40.673 38.460 0.061 0.000 1.230 642 Y HN 0.376 nan 8.280 nan 0.000 0.455 643 I N 3.796 124.539 120.570 0.287 0.000 2.307 643 I HA 0.321 4.491 4.170 0.000 0.000 0.289 643 I C -0.781 175.397 176.117 0.102 0.000 1.021 643 I CA -0.865 60.553 61.300 0.196 0.000 1.224 643 I CB 0.853 39.011 38.000 0.263 0.000 1.376 643 I HN 0.239 nan 8.210 nan 0.000 0.470 644 V N 6.999 126.977 119.914 0.106 0.000 2.432 644 V HA 0.283 4.403 4.120 0.000 0.000 0.271 644 V C 0.266 176.353 176.094 -0.011 0.000 1.046 644 V CA -0.213 62.125 62.300 0.063 0.000 0.945 644 V CB 0.771 32.723 31.823 0.215 0.000 0.992 644 V HN 0.907 nan 8.190 nan 0.000 0.471 645 E N 5.368 125.505 120.200 -0.104 0.000 2.442 645 E HA 0.811 5.161 4.350 0.000 0.000 0.261 645 E C -1.342 175.200 176.600 -0.096 0.000 0.935 645 E CA -1.087 55.268 56.400 -0.075 0.000 0.856 645 E CB 2.445 32.118 29.700 -0.044 0.000 1.571 645 E HN 0.395 nan 8.360 nan 0.000 0.431 646 I N 0.640 121.173 120.570 -0.062 0.000 2.571 646 I HA 0.217 4.387 4.170 0.000 0.000 0.286 646 I C -1.184 174.874 176.117 -0.099 0.000 1.134 646 I CA -0.551 60.711 61.300 -0.063 0.000 1.052 646 I CB 2.157 40.145 38.000 -0.020 0.000 1.237 646 I HN 0.611 nan 8.210 nan 0.000 0.435 647 E N 6.274 126.415 120.200 -0.099 0.000 2.146 647 E HA 0.127 4.477 4.350 0.000 0.000 0.282 647 E C -0.769 175.675 176.600 -0.259 0.000 0.989 647 E CA -0.555 55.771 56.400 -0.124 0.000 0.799 647 E CB 1.248 30.920 29.700 -0.046 0.000 1.088 647 E HN 0.515 nan 8.360 nan 0.000 0.397 648 D N 2.674 122.857 120.400 -0.361 0.000 2.368 648 D HA -0.067 4.573 4.640 0.000 0.000 0.240 648 D C 1.031 177.194 176.300 -0.230 0.000 1.169 648 D CA 0.318 53.989 54.000 -0.549 0.000 0.906 648 D CB 1.402 41.957 40.800 -0.408 0.000 1.187 648 D HN 0.636 nan 8.370 nan 0.000 0.435 649 T N -0.178 114.308 114.554 -0.113 0.000 2.996 649 T HA -0.191 4.159 4.350 0.000 0.000 0.271 649 T C 1.358 176.054 174.700 -0.006 0.000 1.126 649 T CA 1.415 63.530 62.100 0.025 0.000 1.103 649 T CB 0.047 68.981 68.868 0.110 0.000 0.870 649 T HN 0.590 nan 8.240 nan 0.000 0.528 650 E N 1.335 121.509 120.200 -0.042 0.000 2.110 650 E HA 0.299 4.649 4.350 0.000 0.000 0.193 650 E C 1.325 177.905 176.600 -0.033 0.000 0.950 650 E CA 0.578 56.961 56.400 -0.030 0.000 0.840 650 E CB 0.178 29.859 29.700 -0.032 0.000 0.809 650 E HN 0.558 nan 8.360 nan 0.000 0.465 651 G N 1.263 110.031 108.800 -0.054 0.000 3.198 651 G HA2 0.080 4.040 3.960 0.000 0.000 0.228 651 G HA3 0.080 4.040 3.960 0.000 0.000 0.228 651 G C -0.589 174.283 174.900 -0.046 0.000 1.499 651 G CA -0.556 44.520 45.100 -0.040 0.000 1.104 651 G HN 0.060 nan 8.290 nan 0.000 0.563 652 L N 0.390 121.565 121.223 -0.078 0.000 2.379 652 L HA 0.580 4.920 4.340 0.000 0.000 0.269 652 L C 0.339 177.176 176.870 -0.054 0.000 1.084 652 L CA -0.809 53.987 54.840 -0.074 0.000 0.802 652 L CB 1.319 43.310 42.059 -0.114 0.000 1.175 652 L HN -0.127 nan 8.230 nan 0.000 0.448 653 K N 2.455 122.840 120.400 -0.025 0.000 3.082 653 K HA 0.259 4.579 4.320 0.000 0.000 0.203 653 K C -0.671 175.934 176.600 0.008 0.000 1.177 653 K CA -0.142 56.150 56.287 0.009 0.000 1.041 653 K CB 0.480 32.999 32.500 0.032 0.000 1.312 653 K HN 0.539 nan 8.250 nan 0.000 0.526 654 E N 1.049 121.238 120.200 -0.018 0.000 2.257 654 E HA 0.149 4.499 4.350 0.000 0.000 0.278 654 E C -0.316 176.288 176.600 0.006 0.000 1.049 654 E CA -0.200 56.195 56.400 -0.008 0.000 0.876 654 E CB 1.206 30.893 29.700 -0.021 0.000 1.035 654 E HN -0.073 nan 8.360 nan 0.000 0.419 655 V N 5.168 125.094 119.914 0.021 0.000 2.513 655 V HA 0.153 4.273 4.120 0.000 0.000 0.299 655 V C 1.013 177.121 176.094 0.023 0.000 1.035 655 V CA -0.682 61.634 62.300 0.027 0.000 0.889 655 V CB 1.358 33.210 31.823 0.048 0.000 0.988 655 V HN 0.615 nan 8.190 nan 0.000 0.440 656 I N 2.912 123.499 120.570 0.028 0.000 2.623 656 I HA -0.027 4.143 4.170 0.000 0.000 0.214 656 I C 1.335 177.462 176.117 0.016 0.000 1.055 656 I CA 0.797 62.123 61.300 0.043 0.000 1.386 656 I CB -0.782 37.266 38.000 0.080 0.000 1.217 656 I HN 0.839 nan 8.210 nan 0.000 0.405 657 N N 2.850 121.556 118.700 0.010 0.000 2.410 657 N HA -0.110 4.630 4.740 0.000 0.000 0.281 657 N C -0.126 175.318 175.510 -0.108 0.000 1.241 657 N CA 0.260 53.230 53.050 -0.132 0.000 0.998 657 N CB 0.276 38.625 38.487 -0.230 0.000 1.376 657 N HN 0.395 nan 8.380 nan 0.000 0.490 658 D N 1.437 121.781 120.400 -0.093 0.000 2.339 658 D HA 0.044 4.684 4.640 0.000 0.000 0.217 658 D C -0.145 176.110 176.300 -0.076 0.000 1.050 658 D CA -0.005 53.964 54.000 -0.051 0.000 0.856 658 D CB 0.444 41.230 40.800 -0.023 0.000 0.922 658 D HN 0.383 nan 8.370 nan 0.000 0.518 659 R N 0.154 120.553 120.500 -0.168 0.000 2.368 659 R HA 0.152 4.492 4.340 0.000 0.000 0.302 659 R C 0.770 176.933 176.300 -0.227 0.000 1.002 659 R CA -0.601 55.366 56.100 -0.221 0.000 0.929 659 R CB 0.670 30.770 30.300 -0.332 0.000 1.073 659 R HN 0.198 nan 8.270 nan 0.000 0.464 660 Y N 1.357 121.619 120.300 -0.062 0.000 2.219 660 Y HA -0.267 4.283 4.550 0.000 0.000 0.283 660 Y C 0.878 176.735 175.900 -0.071 0.000 1.191 660 Y CA 1.833 59.918 58.100 -0.024 0.000 1.199 660 Y CB -0.545 37.924 38.460 0.015 0.000 0.972 660 Y HN 0.618 nan 8.280 nan 0.000 0.527 661 D N -0.494 119.560 120.400 -0.577 0.000 2.328 661 D HA 0.023 4.663 4.640 0.000 0.000 0.226 661 D C 0.831 176.920 176.300 -0.351 0.000 1.066 661 D CA 0.410 54.154 54.000 -0.428 0.000 0.861 661 D CB -0.529 39.939 40.800 -0.552 0.000 0.912 661 D HN 0.514 nan 8.370 nan 0.000 0.521 662 M N 0.237 119.581 119.600 -0.427 0.000 2.673 662 M HA 0.284 4.764 4.480 0.000 0.000 0.334 662 M C 0.631 176.718 176.300 -0.355 0.000 1.211 662 M CA -0.088 54.730 55.300 -0.802 0.000 0.962 662 M CB 0.579 32.509 32.600 -1.115 0.000 1.343 662 M HN 0.045 nan 8.290 nan 0.000 0.511 663 L N -0.444 120.724 121.223 -0.090 0.000 2.446 663 L HA 0.070 4.410 4.340 0.000 0.000 0.219 663 L C 1.376 178.313 176.870 0.111 0.000 1.116 663 L CA 0.133 54.998 54.840 0.043 0.000 0.844 663 L CB -0.303 41.799 42.059 0.072 0.000 0.970 663 L HN 0.388 nan 8.230 nan 0.000 0.457 664 N N 2.000 120.785 118.700 0.142 0.000 2.454 664 N HA -0.011 4.729 4.740 0.000 0.000 0.285 664 N C 0.479 176.080 175.510 0.151 0.000 1.233 664 N CA 0.357 53.484 53.050 0.128 0.000 1.036 664 N CB 0.494 39.039 38.487 0.097 0.000 1.423 664 N HN 0.459 nan 8.380 nan 0.000 0.495 665 I N -0.387 120.238 120.570 0.091 0.000 3.990 665 I HA 0.170 4.340 4.170 0.000 0.000 0.275 665 I C 0.388 176.487 176.117 -0.031 0.000 1.157 665 I CA -0.463 60.848 61.300 0.018 0.000 1.338 665 I CB -0.630 37.414 38.000 0.073 0.000 1.588 665 I HN 0.191 nan 8.210 nan 0.000 0.441 666 S N 3.069 118.805 115.700 0.061 0.000 2.737 666 S HA 0.191 4.661 4.470 0.000 0.000 0.315 666 S C 0.220 174.834 174.600 0.023 0.000 1.236 666 S CA -0.338 57.913 58.200 0.085 0.000 1.093 666 S CB -0.087 63.236 63.200 0.205 0.000 0.832 666 S HN 0.454 nan 8.310 nan 0.000 0.507 667 S N 2.368 118.068 115.700 0.000 0.000 2.623 667 S HA 0.825 5.295 4.470 0.000 0.000 0.287 667 S C -0.555 174.093 174.600 0.081 0.000 1.123 667 S CA -0.859 57.371 58.200 0.050 0.000 1.016 667 S CB 0.659 63.928 63.200 0.114 0.000 1.233 667 S HN 0.961 nan 8.310 nan 0.000 0.512 668 L N 1.417 122.694 121.223 0.091 0.000 2.849 668 L HA 0.369 4.709 4.340 0.000 0.000 0.256 668 L C -1.056 175.841 176.870 0.045 0.000 0.951 668 L CA -0.072 54.809 54.840 0.068 0.000 1.003 668 L CB 0.928 43.011 42.059 0.040 0.000 1.408 668 L HN 0.522 nan 8.230 nan 0.000 0.463 669 R N 2.071 122.593 120.500 0.037 0.000 2.641 669 R HA 0.247 4.587 4.340 0.000 0.000 0.269 669 R C 0.651 176.946 176.300 -0.009 0.000 1.074 669 R CA 0.067 56.163 56.100 -0.006 0.000 1.133 669 R CB 0.575 30.852 30.300 -0.039 0.000 1.029 669 R HN 0.685 nan 8.270 nan 0.000 0.488 670 Q N 0.707 120.495 119.800 -0.020 0.000 2.541 670 Q HA -0.116 4.224 4.340 0.000 0.000 0.215 670 Q C 0.100 176.089 176.000 -0.019 0.000 0.977 670 Q CA 1.613 57.404 55.803 -0.019 0.000 0.934 670 Q CB -0.141 28.582 28.738 -0.025 0.000 0.988 670 Q HN 0.694 nan 8.270 nan 0.000 0.521 671 D N -1.337 119.051 120.400 -0.020 0.000 2.339 671 D HA 0.169 4.809 4.640 0.000 0.000 0.217 671 D C 1.103 177.396 176.300 -0.011 0.000 1.050 671 D CA 0.430 54.419 54.000 -0.019 0.000 0.856 671 D CB 0.024 40.808 40.800 -0.027 0.000 0.922 671 D HN 0.297 nan 8.370 nan 0.000 0.518 672 G N -0.086 108.710 108.800 -0.006 0.000 2.141 672 G HA2 -0.269 3.691 3.960 0.000 0.000 0.231 672 G HA3 -0.269 3.691 3.960 0.000 0.000 0.231 672 G C -0.093 174.810 174.900 0.004 0.000 0.984 672 G CA -0.086 45.014 45.100 0.000 0.000 0.660 672 G HN 0.419 nan 8.290 nan 0.000 0.525 673 K N 1.068 121.473 120.400 0.008 0.000 2.274 673 K HA 0.505 4.825 4.320 0.000 0.000 0.262 673 K C -0.189 176.438 176.600 0.045 0.000 0.961 673 K CA -0.524 55.774 56.287 0.017 0.000 0.833 673 K CB 1.516 34.022 32.500 0.011 0.000 1.102 673 K HN 0.072 nan 8.250 nan 0.000 0.436 674 T N 3.286 117.865 114.554 0.043 0.000 2.769 674 T HA 0.063 4.413 4.350 0.000 0.000 0.293 674 T C -0.617 174.143 174.700 0.101 0.000 0.931 674 T CA 0.051 62.190 62.100 0.066 0.000 1.139 674 T CB -0.224 68.674 68.868 0.050 0.000 0.881 674 T HN 0.270 nan 8.240 nan 0.000 0.532 675 F N 5.889 125.807 119.950 -0.054 0.000 2.361 675 F HA 0.537 5.064 4.527 0.000 0.000 0.364 675 F C -0.374 175.354 175.800 -0.121 0.000 1.120 675 F CA -1.875 56.068 58.000 -0.095 0.000 1.102 675 F CB 0.049 38.998 39.000 -0.085 0.000 1.183 675 F HN 0.424 nan 8.300 nan 0.000 0.476 676 I N 4.338 124.482 120.570 -0.710 0.000 2.713 676 I HA 0.285 4.455 4.170 0.000 0.000 0.300 676 I C -0.813 174.520 176.117 -1.306 0.000 1.009 676 I CA -0.502 60.326 61.300 -0.786 0.000 1.305 676 I CB 1.496 39.110 38.000 -0.643 0.000 1.430 676 I HN 0.512 nan 8.210 nan 0.000 0.546 677 D N 2.220 122.034 120.400 -0.976 0.000 2.970 677 D HA 0.339 4.979 4.640 0.000 0.000 0.230 677 D C -0.200 175.751 176.300 -0.581 0.000 1.276 677 D CA -0.426 53.051 54.000 -0.872 0.000 0.910 677 D CB 1.104 41.555 40.800 -0.582 0.000 1.590 677 D HN 0.246 nan 8.370 nan 0.000 0.551 678 F N 1.998 121.868 119.950 -0.133 0.000 2.473 678 F HA 0.213 4.740 4.527 -0.000 0.000 0.294 678 F C 2.149 177.940 175.800 -0.016 0.000 1.103 678 F CA 0.161 58.134 58.000 -0.044 0.000 1.442 678 F CB -0.224 38.757 39.000 -0.032 0.000 1.097 678 F HN 0.278 nan 8.300 nan 0.000 0.547 679 K N 0.894 121.354 120.400 0.100 0.000 2.152 679 K HA -0.212 4.108 4.320 0.000 0.000 0.206 679 K C 1.950 178.534 176.600 -0.027 0.000 1.048 679 K CA 1.217 57.537 56.287 0.055 0.000 0.933 679 K CB -0.280 32.242 32.500 0.036 0.000 0.721 679 K HN 0.182 nan 8.250 nan 0.000 0.447 680 K N 0.162 120.481 120.400 -0.135 0.000 2.360 680 K HA -0.156 4.164 4.320 0.000 0.000 0.201 680 K C -0.190 176.116 176.600 -0.490 0.000 1.046 680 K CA 1.144 57.230 56.287 -0.336 0.000 0.940 680 K CB 0.148 32.370 32.500 -0.464 0.000 0.748 680 K HN 0.107 nan 8.250 nan 0.000 0.465 681 Y N -0.477 119.834 120.300 0.018 0.000 2.558 681 Y HA 0.244 4.794 4.550 0.000 0.000 0.316 681 Y C -0.859 175.062 175.900 0.035 0.000 0.967 681 Y CA -1.118 56.994 58.100 0.020 0.000 1.126 681 Y CB 0.576 39.046 38.460 0.017 0.000 1.155 681 Y HN 0.002 nan 8.280 nan 0.000 0.628 682 N N 0.982 119.770 118.700 0.147 0.000 2.861 682 N HA 0.069 4.809 4.740 0.000 0.000 0.203 682 N C -1.159 174.389 175.510 0.064 0.000 1.339 682 N CA 0.060 53.174 53.050 0.106 0.000 1.208 682 N CB 0.095 38.653 38.487 0.118 0.000 1.579 682 N HN 0.253 nan 8.380 nan 0.000 0.583 683 D N 1.826 122.257 120.400 0.051 0.000 2.751 683 D HA -0.230 4.410 4.640 0.000 0.000 0.233 683 D C -0.261 176.052 176.300 0.021 0.000 1.149 683 D CA 1.296 55.312 54.000 0.028 0.000 0.682 683 D CB -0.455 40.354 40.800 0.015 0.000 1.068 683 D HN 0.768 nan 8.370 nan 0.000 0.429 684 K N -2.217 118.193 120.400 0.017 0.000 3.274 684 K HA -0.236 4.084 4.320 0.000 0.000 0.305 684 K C 0.433 177.049 176.600 0.026 0.000 1.225 684 K CA 0.939 57.232 56.287 0.010 0.000 0.904 684 K CB -0.978 31.522 32.500 0.001 0.000 1.227 684 K HN 0.446 nan 8.250 nan 0.000 0.453 685 L N 1.098 122.344 121.223 0.039 0.000 2.325 685 L HA 0.436 4.776 4.340 0.000 0.000 0.278 685 L C -1.649 175.267 176.870 0.077 0.000 1.023 685 L CA -2.451 52.418 54.840 0.049 0.000 0.811 685 L CB 1.010 43.090 42.059 0.034 0.000 1.249 685 L HN -0.178 nan 8.230 nan 0.000 0.431 686 P HA -0.003 nan 4.420 nan 0.000 0.272 686 P C -0.175 177.197 177.300 0.120 0.000 1.248 686 P CA -0.348 62.824 63.100 0.120 0.000 0.799 686 P CB 0.672 32.436 31.700 0.107 0.000 0.997 687 L N -0.522 120.767 121.223 0.110 0.000 2.503 687 L HA -0.056 4.284 4.340 0.000 0.000 0.287 687 L C 0.678 177.629 176.870 0.135 0.000 1.252 687 L CA 0.374 55.253 54.840 0.064 0.000 0.835 687 L CB -0.492 41.530 42.059 -0.062 0.000 1.099 687 L HN 0.425 nan 8.230 nan 0.000 0.516 688 Y N 2.944 123.238 120.300 -0.011 0.000 2.447 688 Y HA 0.472 5.022 4.550 -0.000 0.000 0.325 688 Y C -0.408 175.489 175.900 -0.006 0.000 0.976 688 Y CA -1.020 57.081 58.100 0.000 0.000 1.280 688 Y CB 0.577 39.046 38.460 0.016 0.000 1.104 688 Y HN 0.291 nan 8.280 nan 0.000 0.486 689 I N 5.544 125.919 120.570 -0.325 0.000 2.377 689 I HA 0.142 4.312 4.170 0.000 0.000 0.282 689 I C 1.132 176.912 176.117 -0.562 0.000 1.091 689 I CA -0.203 60.852 61.300 -0.407 0.000 1.207 689 I CB 1.142 39.004 38.000 -0.230 0.000 1.429 689 I HN 0.653 nan 8.210 nan 0.000 0.491 690 S N 4.158 119.382 115.700 -0.793 0.000 2.423 690 S HA -0.051 4.419 4.470 0.000 0.000 0.231 690 S C 0.897 175.240 174.600 -0.428 0.000 1.014 690 S CA 1.113 58.971 58.200 -0.569 0.000 0.965 690 S CB -0.004 62.939 63.200 -0.427 0.000 0.785 690 S HN 0.695 nan 8.310 nan 0.000 0.495 691 N N 0.609 118.901 118.700 -0.681 0.000 2.581 691 N HA 0.268 5.008 4.740 0.000 0.000 0.279 691 N C -3.119 171.977 175.510 -0.689 0.000 1.124 691 N CA -1.587 51.062 53.050 -0.669 0.000 0.833 691 N CB 1.983 40.019 38.487 -0.752 0.000 1.338 691 N HN 0.057 nan 8.380 nan 0.000 0.533 692 P HA 0.162 nan 4.420 nan 0.000 0.246 692 P C -0.740 176.559 177.300 -0.002 0.000 1.675 692 P CA 0.211 63.219 63.100 -0.153 0.000 0.908 692 P CB -0.426 31.238 31.700 -0.060 0.000 1.890 693 N N -1.872 116.778 118.700 -0.083 0.000 2.081 693 N HA 0.121 4.861 4.740 0.000 0.000 0.230 693 N C 0.303 175.945 175.510 0.220 0.000 1.351 693 N CA -0.291 52.830 53.050 0.118 0.000 0.840 693 N CB 0.126 38.642 38.487 0.048 0.000 1.189 693 N HN 0.242 nan 8.380 nan 0.000 0.503 694 Y N 1.217 121.526 120.300 0.016 0.000 2.557 694 Y HA 0.326 4.876 4.550 0.000 0.000 0.436 694 Y C 0.385 176.267 175.900 -0.029 0.000 1.403 694 Y CA -0.609 57.481 58.100 -0.016 0.000 1.960 694 Y CB 0.598 39.031 38.460 -0.046 0.000 1.785 694 Y HN -0.381 nan 8.280 nan 0.000 0.640 695 K N 0.754 121.238 120.400 0.141 0.000 2.705 695 K HA 0.257 4.577 4.320 0.000 0.000 0.238 695 K C -1.702 174.891 176.600 -0.012 0.000 0.996 695 K CA -0.368 55.934 56.287 0.024 0.000 1.007 695 K CB 1.793 34.292 32.500 -0.002 0.000 1.206 695 K HN 0.211 nan 8.250 nan 0.000 0.488 696 V N 3.628 123.529 119.914 -0.022 0.000 2.382 696 V HA -0.037 4.083 4.120 0.000 0.000 0.250 696 V C 0.131 176.198 176.094 -0.045 0.000 1.069 696 V CA -0.053 62.211 62.300 -0.061 0.000 1.130 696 V CB -0.761 31.009 31.823 -0.090 0.000 1.165 696 V HN 0.601 nan 8.190 nan 0.000 0.483 697 N N 4.202 122.818 118.700 -0.140 0.000 2.415 697 N HA 0.238 4.978 4.740 0.000 0.000 0.246 697 N C -0.536 174.672 175.510 -0.503 0.000 1.078 697 N CA -0.106 52.768 53.050 -0.294 0.000 0.942 697 N CB 1.911 40.190 38.487 -0.347 0.000 1.140 697 N HN 0.362 nan 8.380 nan 0.000 0.501 698 V N 4.589 124.331 119.914 -0.286 0.000 2.311 698 V HA 0.282 4.402 4.120 0.000 0.000 0.275 698 V C -0.409 175.586 176.094 -0.165 0.000 1.022 698 V CA -0.664 61.515 62.300 -0.201 0.000 0.830 698 V CB -0.280 31.535 31.823 -0.013 0.000 1.012 698 V HN 0.408 nan 8.190 nan 0.000 0.452 699 Y N 2.488 122.864 120.300 0.126 0.000 2.408 699 Y HA 0.792 5.342 4.550 0.000 0.000 0.324 699 Y C 0.598 176.656 175.900 0.263 0.000 1.302 699 Y CA -1.173 57.001 58.100 0.124 0.000 1.384 699 Y CB 0.981 39.495 38.460 0.090 0.000 1.367 699 Y HN 0.622 nan 8.280 nan 0.000 0.525 700 A N 0.164 123.229 122.820 0.409 0.000 2.386 700 A HA 0.779 5.099 4.320 0.000 0.000 0.311 700 A C -1.748 175.929 177.584 0.156 0.000 1.068 700 A CA -0.702 51.573 52.037 0.396 0.000 0.743 700 A CB 1.098 20.305 19.000 0.345 0.000 1.258 700 A HN 0.458 nan 8.150 nan 0.000 0.429 701 V N 2.573 122.515 119.914 0.047 0.000 2.376 701 V HA 0.425 4.545 4.120 0.000 0.000 0.287 701 V C 0.606 176.685 176.094 -0.025 0.000 1.015 701 V CA -0.253 62.056 62.300 0.015 0.000 0.834 701 V CB 1.261 33.100 31.823 0.028 0.000 1.001 701 V HN 1.107 nan 8.190 nan 0.000 0.428 702 T N 1.530 116.073 114.554 -0.018 0.000 2.900 702 T HA 0.205 4.555 4.350 0.000 0.000 0.307 702 T C 1.142 175.819 174.700 -0.038 0.000 1.065 702 T CA -0.277 61.807 62.100 -0.026 0.000 1.105 702 T CB 1.056 69.903 68.868 -0.035 0.000 0.979 702 T HN 0.600 nan 8.240 nan 0.000 0.544 703 K N 1.109 121.483 120.400 -0.043 0.000 2.020 703 K HA -0.217 4.103 4.320 0.000 0.000 0.212 703 K C 2.483 179.052 176.600 -0.052 0.000 1.050 703 K CA 2.161 58.413 56.287 -0.057 0.000 0.929 703 K CB -0.305 32.164 32.500 -0.051 0.000 0.714 703 K HN 0.948 nan 8.250 nan 0.000 0.443 704 E N 0.753 120.936 120.200 -0.029 0.000 2.187 704 E HA -0.257 4.093 4.350 0.000 0.000 0.199 704 E C 1.488 178.076 176.600 -0.019 0.000 1.004 704 E CA 1.482 57.876 56.400 -0.010 0.000 0.813 704 E CB -0.204 29.510 29.700 0.025 0.000 0.736 704 E HN 0.291 nan 8.360 nan 0.000 0.468 705 N N 0.503 119.186 118.700 -0.027 0.000 2.349 705 N HA -0.052 4.688 4.740 0.000 0.000 0.180 705 N C 0.749 176.235 175.510 -0.041 0.000 1.024 705 N CA 0.973 54.007 53.050 -0.028 0.000 0.869 705 N CB -0.451 38.023 38.487 -0.021 0.000 1.022 705 N HN 0.148 nan 8.380 nan 0.000 0.433 706 T N 2.227 116.752 114.554 -0.048 0.000 2.902 706 T HA 0.043 4.393 4.350 0.000 0.000 0.317 706 T C 0.486 175.125 174.700 -0.102 0.000 1.064 706 T CA 0.114 62.180 62.100 -0.056 0.000 1.130 706 T CB -0.138 68.678 68.868 -0.086 0.000 1.073 706 T HN 0.166 nan 8.240 nan 0.000 0.524 707 I N 2.533 123.058 120.570 -0.076 0.000 2.707 707 I HA 0.558 4.728 4.170 0.000 0.000 0.309 707 I C 0.478 176.479 176.117 -0.192 0.000 1.001 707 I CA -1.154 60.059 61.300 -0.146 0.000 1.129 707 I CB 1.665 39.582 38.000 -0.138 0.000 1.308 707 I HN 0.565 nan 8.210 nan 0.000 0.466 708 I N -0.533 119.845 120.570 -0.319 0.000 4.526 708 I HA 0.474 4.644 4.170 0.000 0.000 0.330 708 I C -0.332 175.398 176.117 -0.644 0.000 1.323 708 I CA -0.148 60.978 61.300 -0.290 0.000 1.218 708 I CB -0.753 37.121 38.000 -0.210 0.000 1.233 708 I HN 0.603 nan 8.210 nan 0.000 0.430 709 N N 0.581 118.814 118.700 -0.778 0.000 2.329 709 N HA 0.625 5.365 4.740 0.000 0.000 0.282 709 N C -2.809 172.354 175.510 -0.579 0.000 1.198 709 N CA -1.260 51.365 53.050 -0.708 0.000 0.790 709 N CB 1.620 39.897 38.487 -0.350 0.000 1.579 709 N HN -0.201 nan 8.380 nan 0.000 0.475 710 P HA 0.112 nan 4.420 nan 0.000 0.270 710 P C -0.394 176.861 177.300 -0.075 0.000 1.227 710 P CA 0.045 63.122 63.100 -0.037 0.000 0.788 710 P CB 0.481 32.228 31.700 0.079 0.000 0.926 711 S N 0.722 116.404 115.700 -0.030 0.000 2.641 711 S HA 0.015 4.485 4.470 0.000 0.000 0.261 711 S C 1.408 175.991 174.600 -0.027 0.000 1.257 711 S CA -0.578 57.600 58.200 -0.036 0.000 0.983 711 S CB 0.071 63.260 63.200 -0.018 0.000 0.990 711 S HN 0.450 nan 8.310 nan 0.000 0.572 712 E N 1.329 121.514 120.200 -0.026 0.000 2.279 712 E HA -0.232 4.118 4.350 0.000 0.000 0.205 712 E C 1.069 177.663 176.600 -0.011 0.000 1.028 712 E CA 1.839 58.227 56.400 -0.020 0.000 0.830 712 E CB -0.583 29.107 29.700 -0.017 0.000 0.736 712 E HN 0.675 nan 8.360 nan 0.000 0.478 713 N N -0.877 117.820 118.700 -0.005 0.000 1.746 713 N HA 0.157 4.897 4.740 0.000 0.000 0.227 713 N C 1.169 176.685 175.510 0.009 0.000 1.154 713 N CA 0.603 53.654 53.050 0.002 0.000 1.033 713 N CB -0.512 37.978 38.487 0.004 0.000 1.387 713 N HN -0.010 nan 8.380 nan 0.000 0.443 714 G N -1.545 107.264 108.800 0.016 0.000 5.021 714 G HA2 0.143 4.103 3.960 0.000 0.000 0.254 714 G HA3 0.143 4.103 3.960 0.000 0.000 0.254 714 G C -1.183 173.740 174.900 0.039 0.000 0.932 714 G CA -0.327 44.790 45.100 0.028 0.000 0.743 714 G HN 0.240 nan 8.290 nan 0.000 0.441 715 D N 2.121 122.544 120.400 0.038 0.000 2.429 715 D HA 0.125 4.765 4.640 0.000 0.000 0.253 715 D C 1.697 178.054 176.300 0.095 0.000 1.294 715 D CA 0.376 54.404 54.000 0.046 0.000 1.063 715 D CB 1.044 41.862 40.800 0.031 0.000 1.096 715 D HN 0.312 nan 8.370 nan 0.000 0.516 716 T N -1.779 112.829 114.554 0.090 0.000 3.272 716 T HA 0.081 4.431 4.350 0.000 0.000 0.250 716 T C 0.840 175.579 174.700 0.064 0.000 1.082 716 T CA -0.611 61.562 62.100 0.122 0.000 0.968 716 T CB -0.161 68.699 68.868 -0.013 0.000 1.015 716 T HN 0.159 nan 8.240 nan 0.000 0.563 717 S N 0.845 116.585 115.700 0.068 0.000 2.707 717 S HA 0.410 4.880 4.470 0.000 0.000 0.276 717 S C 1.034 175.675 174.600 0.067 0.000 1.179 717 S CA -0.156 58.068 58.200 0.040 0.000 0.992 717 S CB 1.138 64.353 63.200 0.026 0.000 1.030 717 S HN 0.410 nan 8.310 nan 0.000 0.554 718 T N -1.796 112.787 114.554 0.049 0.000 3.278 718 T HA 0.161 4.511 4.350 0.000 0.000 0.251 718 T C 1.019 175.746 174.700 0.045 0.000 1.039 718 T CA -0.065 62.071 62.100 0.061 0.000 0.935 718 T CB -0.779 68.129 68.868 0.067 0.000 1.034 718 T HN 0.603 nan 8.240 nan 0.000 0.575 719 N N 2.783 121.503 118.700 0.034 0.000 2.004 719 N HA -0.022 4.718 4.740 0.000 0.000 0.196 719 N C 1.370 176.885 175.510 0.009 0.000 1.064 719 N CA 1.689 54.751 53.050 0.019 0.000 0.855 719 N CB -0.846 37.650 38.487 0.016 0.000 1.056 719 N HN 0.502 nan 8.380 nan 0.000 0.423 720 G N 0.345 109.150 108.800 0.008 0.000 2.916 720 G HA2 0.451 4.411 3.960 0.000 0.000 0.280 720 G HA3 0.451 4.411 3.960 0.000 0.000 0.280 720 G C -0.570 174.327 174.900 -0.004 0.000 0.758 720 G CA -0.163 44.935 45.100 -0.003 0.000 1.993 720 G HN 0.339 nan 8.290 nan 0.000 0.564 721 I N -0.265 120.300 120.570 -0.008 0.000 3.095 721 I HA 0.406 4.576 4.170 0.000 0.000 0.310 721 I C -0.313 175.787 176.117 -0.030 0.000 1.196 721 I CA -1.101 60.194 61.300 -0.009 0.000 0.985 721 I CB 3.041 41.050 38.000 0.014 0.000 1.250 721 I HN 0.117 nan 8.210 nan 0.000 0.446 722 K N 4.353 124.735 120.400 -0.030 0.000 2.602 722 K HA 0.239 4.559 4.320 0.000 0.000 0.201 722 K C -0.410 176.159 176.600 -0.052 0.000 1.070 722 K CA -0.621 55.638 56.287 -0.047 0.000 1.026 722 K CB 0.376 32.855 32.500 -0.034 0.000 1.534 722 K HN 0.455 nan 8.250 nan 0.000 0.560 723 K N 2.257 122.609 120.400 -0.081 0.000 2.117 723 K HA 0.347 4.667 4.320 0.000 0.000 0.240 723 K C -0.298 176.237 176.600 -0.109 0.000 1.031 723 K CA -0.371 55.879 56.287 -0.062 0.000 0.909 723 K CB 0.855 33.334 32.500 -0.035 0.000 1.097 723 K HN 0.287 nan 8.250 nan 0.000 0.492 724 I N 0.991 121.546 120.570 -0.025 0.000 2.533 724 I HA 0.222 4.392 4.170 0.000 0.000 0.290 724 I C -0.261 175.916 176.117 0.099 0.000 1.056 724 I CA -1.187 60.099 61.300 -0.022 0.000 1.057 724 I CB 2.148 40.139 38.000 -0.015 0.000 1.240 724 I HN 0.506 nan 8.210 nan 0.000 0.423 725 L N 6.113 127.396 121.223 0.100 0.000 2.562 725 L HA 0.085 4.425 4.340 0.000 0.000 0.271 725 L C 0.119 177.066 176.870 0.128 0.000 1.167 725 L CA 0.579 55.581 54.840 0.269 0.000 0.917 725 L CB 0.443 42.608 42.059 0.176 0.000 1.187 725 L HN 0.633 nan 8.230 nan 0.000 0.482 726 I N 5.487 126.136 120.570 0.131 0.000 4.244 726 I HA 0.281 4.451 4.170 0.000 0.000 0.318 726 I C -0.148 176.071 176.117 0.171 0.000 1.282 726 I CA 0.366 61.677 61.300 0.018 0.000 1.276 726 I CB 0.345 38.240 38.000 -0.175 0.000 1.183 726 I HN 0.429 nan 8.210 nan 0.000 0.431 727 F N -0.649 119.274 119.950 -0.046 0.000 2.629 727 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 727 F C -0.071 175.695 175.800 -0.056 0.000 1.081 727 F CA -0.966 57.004 58.000 -0.049 0.000 0.954 727 F CB 1.985 40.947 39.000 -0.063 0.000 1.337 727 F HN -0.363 nan 8.300 nan 0.000 0.474 728 S N 3.485 118.906 115.700 -0.465 0.000 2.927 728 S HA 0.251 4.721 4.470 0.000 0.000 0.136 728 S C -1.659 172.707 174.600 -0.391 0.000 0.831 728 S CA -0.709 57.324 58.200 -0.278 0.000 0.882 728 S CB -0.407 62.710 63.200 -0.138 0.000 1.612 728 S HN 0.463 nan 8.310 nan 0.000 0.579 729 K N 1.813 121.939 120.400 -0.457 0.000 2.139 729 K HA 0.582 4.902 4.320 0.000 0.000 0.243 729 K C 0.099 176.578 176.600 -0.202 0.000 0.983 729 K CA -0.846 55.225 56.287 -0.360 0.000 0.890 729 K CB 0.657 32.941 32.500 -0.361 0.000 1.090 729 K HN 0.299 nan 8.250 nan 0.000 0.445 730 K N 0.063 120.302 120.400 -0.268 0.000 2.102 730 K HA 0.187 4.507 4.320 0.000 0.000 0.244 730 K C 1.529 178.011 176.600 -0.197 0.000 1.021 730 K CA -0.147 55.996 56.287 -0.240 0.000 0.913 730 K CB 0.481 32.695 32.500 -0.477 0.000 1.062 730 K HN 0.812 nan 8.250 nan 0.000 0.485 731 G N 0.577 109.352 108.800 -0.043 0.000 2.432 731 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 731 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 731 G C 1.191 176.105 174.900 0.022 0.000 1.135 731 G CA 1.066 46.157 45.100 -0.015 0.000 0.767 731 G HN 0.679 nan 8.290 nan 0.000 0.550 732 Y N -0.450 119.821 120.300 -0.049 0.000 2.511 732 Y HA 0.425 4.975 4.550 -0.000 0.000 0.279 732 Y C 1.540 177.430 175.900 -0.016 0.000 1.157 732 Y CA -0.230 57.849 58.100 -0.036 0.000 1.300 732 Y CB -0.142 38.296 38.460 -0.038 0.000 1.052 732 Y HN 0.227 nan 8.280 nan 0.000 0.529 733 E N 0.771 120.701 120.200 -0.449 0.000 2.349 733 E HA 0.283 4.633 4.350 0.000 0.000 0.201 733 E C 0.358 176.887 176.600 -0.118 0.000 1.087 733 E CA 0.073 56.276 56.400 -0.329 0.000 1.128 733 E CB 0.077 29.498 29.700 -0.466 0.000 1.188 733 E HN 0.619 nan 8.360 nan 0.000 0.445 734 I N -1.613 118.930 120.570 -0.046 0.000 3.357 734 I HA 0.326 4.496 4.170 0.000 0.000 0.267 734 I C 0.869 177.007 176.117 0.036 0.000 1.061 734 I CA -0.212 61.104 61.300 0.026 0.000 1.727 734 I CB 1.133 39.158 38.000 0.043 0.000 1.756 734 I HN 0.123 nan 8.210 nan 0.000 0.402 735 G N 0.000 108.818 108.800 0.030 0.000 5.446 735 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 735 G CA 0.000 45.121 45.100 0.035 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925