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_B 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 3.315 123.224 119.914 -0.009 0.000 2.617 175 V HA 0.259 4.379 4.120 -0.001 0.000 0.304 175 V C -1.803 174.282 176.094 -0.015 0.000 1.040 175 V CA -0.803 61.489 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 -0.719 176.571 177.300 -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 1.706 122.098 120.400 -0.013 0.000 2.362 177 D HA 0.102 4.742 4.640 -0.001 0.000 0.232 177 D C 0.747 177.047 176.300 0.000 0.000 1.329 177 D CA -0.437 53.552 54.000 -0.019 0.000 0.944 177 D CB 0.667 41.440 40.800 -0.045 0.000 1.471 177 D HN 0.011 nan 8.370 nan 0.000 0.533 178 R N 1.382 121.888 120.500 0.010 0.000 2.062 178 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 178 R C 1.348 177.673 176.300 0.041 0.000 1.136 178 R CA 1.874 57.988 56.100 0.022 0.000 0.948 178 R CB -0.334 29.980 30.300 0.022 0.000 0.845 178 R HN 0.457 nan 8.270 nan 0.000 0.430 179 D N 0.142 120.568 120.400 0.045 0.000 2.203 179 D HA -0.285 4.355 4.640 -0.001 0.000 0.199 179 D C 0.642 177.021 176.300 0.131 0.000 0.997 179 D CA 1.556 55.606 54.000 0.084 0.000 0.863 179 D CB -0.418 40.410 40.800 0.046 0.000 0.928 179 D HN 0.315 nan 8.370 nan 0.000 0.458 180 N N -0.605 118.137 118.700 0.071 0.000 2.850 180 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 180 N C -0.011 175.560 175.510 0.101 0.000 1.060 180 N CA 1.369 54.469 53.050 0.084 0.000 0.825 180 N CB -1.650 36.908 38.487 0.119 0.000 1.132 180 N HN 0.599 nan 8.380 nan 0.000 0.564 181 D N -1.871 118.530 120.400 0.000 0.000 2.234 181 D HA 0.198 4.837 4.640 -0.001 0.000 0.205 181 D C 1.647 177.834 176.300 -0.189 0.000 0.962 181 D CA 1.334 55.242 54.000 -0.152 0.000 0.855 181 D CB -0.446 40.148 40.800 -0.343 0.000 0.951 181 D HN 0.648 nan 8.370 nan 0.000 0.500 182 G N -0.416 108.224 108.800 -0.266 0.000 2.183 182 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.168 182 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.168 182 G C -0.106 174.445 174.900 -0.581 0.000 1.008 182 G CA -0.127 44.666 45.100 -0.511 0.000 0.677 182 G HN 0.323 nan 8.290 nan 0.000 0.498 183 I N 1.757 122.095 120.570 -0.386 0.000 2.464 183 I HA 0.264 4.434 4.170 -0.001 0.000 0.277 183 I C -2.379 173.604 176.117 -0.223 0.000 1.040 183 I CA -2.251 58.824 61.300 -0.376 0.000 1.153 183 I CB 2.029 39.748 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 0.387 177.659 177.300 -0.047 0.000 1.151 184 P CA 0.451 63.498 63.100 -0.088 0.000 0.767 184 P CB 0.359 32.018 31.700 -0.067 0.000 0.736 185 D N 2.689 123.074 120.400 -0.025 0.000 2.984 185 D HA -0.310 4.330 4.640 -0.001 0.000 0.266 185 D C 1.962 178.282 176.300 0.032 0.000 1.083 185 D CA 2.602 56.605 54.000 0.006 0.000 0.985 185 D CB -1.191 39.615 40.800 0.010 0.000 1.137 185 D HN 0.502 nan 8.370 nan 0.000 0.495 186 S N 1.372 117.093 115.700 0.034 0.000 2.422 186 S HA -0.287 4.183 4.470 -0.001 0.000 0.248 186 S C 2.395 177.051 174.600 0.092 0.000 1.069 186 S CA 2.084 60.317 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 1.617 122.895 121.223 0.092 0.000 2.030 187 L HA -0.257 4.083 4.340 -0.001 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 -0.675 119.678 120.200 0.254 0.000 2.338 188 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 188 E C 1.876 178.605 176.600 0.214 0.000 1.007 188 E CA 0.765 57.399 56.400 0.389 0.000 0.849 188 E CB 0.305 30.110 29.700 0.175 0.000 0.774 188 E HN 0.362 nan 8.360 nan 0.000 0.506 189 V N 0.219 120.213 119.914 0.133 0.000 2.581 189 V HA -0.033 4.087 4.120 -0.001 0.000 0.240 189 V C 1.510 177.639 176.094 0.058 0.000 1.054 189 V CA 1.016 63.360 62.300 0.074 0.000 1.076 189 V CB -0.079 31.778 31.823 0.056 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 0.378 4.727 4.350 -0.001 0.000 0.194 190 E C 0.850 177.497 176.600 0.079 0.000 1.062 190 E CA 0.542 56.989 56.400 0.078 0.000 0.867 190 E CB 0.193 29.949 29.700 0.094 0.000 0.888 190 E HN 0.615 nan 8.360 nan 0.000 0.510 191 G N 1.095 109.921 108.800 0.043 0.000 2.784 191 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 191 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 191 G C -0.924 174.014 174.900 0.063 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 -2.057 118.204 120.300 -0.064 0.000 2.871 192 Y HA 0.905 5.455 4.550 -0.001 0.000 0.331 192 Y C -0.071 175.795 175.900 -0.058 0.000 1.378 192 Y CA -0.326 57.784 58.100 0.017 0.000 1.079 192 Y CB 0.962 39.451 38.460 0.048 0.000 1.441 192 Y HN 1.823 nan 8.280 nan 0.000 0.446 193 T N -0.527 114.279 114.554 0.420 0.000 2.648 193 T HA 0.618 4.967 4.350 -0.001 0.000 0.300 193 T C -2.504 172.375 174.700 0.298 0.000 1.751 193 T CA -0.250 62.032 62.100 0.302 0.000 0.959 193 T CB 0.816 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 1.900 121.965 119.914 0.252 0.000 2.971 194 V HA 0.768 4.887 4.120 -0.001 0.000 0.309 194 V C -0.769 175.434 176.094 0.182 0.000 1.130 194 V CA -0.633 61.796 62.300 0.215 0.000 0.964 194 V CB 2.058 34.004 31.823 0.204 0.000 1.029 194 V HN 1.086 nan 8.190 nan 0.000 0.427 195 D N 1.158 121.678 120.400 0.200 0.000 2.732 195 D HA 0.744 5.383 4.640 -0.001 0.000 0.292 195 D C -1.327 175.077 176.300 0.174 0.000 1.135 195 D CA -0.262 53.849 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 -0.001 0.000 0.287 196 V C 0.789 176.973 176.094 0.150 0.000 1.017 196 V CA -0.816 61.551 62.300 0.111 0.000 0.844 196 V CB 0.955 32.809 31.823 0.053 0.000 1.011 196 V HN 0.663 nan 8.190 nan 0.000 0.429 197 K N 4.005 124.555 120.400 0.249 0.000 1.986 197 K HA -0.057 4.263 4.320 -0.001 0.000 0.216 197 K C 1.583 178.273 176.600 0.150 0.000 1.012 197 K CA 1.562 58.004 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 0.491 119.278 118.700 0.145 0.000 2.009 198 N HA -0.125 4.615 4.740 -0.001 0.000 0.195 198 N C 0.794 176.335 175.510 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 38.461 38.487 0.077 0.000 1.062 198 N HN 0.258 nan 8.380 nan 0.000 0.425 199 K N 0.134 120.547 120.400 0.021 0.000 2.625 199 K HA 0.256 4.575 4.320 -0.001 0.000 0.190 199 K C -0.522 176.051 176.600 -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 0.657 121.093 120.500 -0.107 0.000 2.720 200 R HA 0.407 4.747 4.340 -0.001 0.000 0.272 200 R C 0.082 176.194 176.300 -0.313 0.000 0.991 200 R CA -0.472 55.476 56.100 -0.252 0.000 1.010 200 R CB 0.518 30.560 30.300 -0.429 0.000 1.141 200 R HN 0.010 nan 8.270 nan 0.000 0.494 201 T N -1.148 113.221 114.554 -0.308 0.000 2.743 201 T HA 0.570 4.919 4.350 -0.001 0.000 0.292 201 T C -0.624 173.932 174.700 -0.239 0.000 0.972 201 T CA -0.493 61.503 62.100 -0.174 0.000 0.967 201 T CB 0.053 68.890 68.868 -0.052 0.000 0.926 201 T HN 0.179 nan 8.240 nan 0.000 0.459 202 F N 3.207 123.213 119.950 0.093 0.000 2.411 202 F HA 0.487 5.014 4.527 -0.000 0.000 0.352 202 F C -0.073 175.790 175.800 0.105 0.000 1.123 202 F CA -1.819 56.236 58.000 0.092 0.000 1.044 202 F CB 1.714 40.768 39.000 0.090 0.000 1.135 202 F HN 0.485 nan 8.300 nan 0.000 0.461 203 L N 4.150 125.548 121.223 0.291 0.000 2.268 203 L HA 0.496 4.836 4.340 -0.001 0.000 0.289 203 L C -0.111 176.861 176.870 0.170 0.000 1.064 203 L CA 0.335 55.285 54.840 0.184 0.000 0.824 203 L CB 0.167 42.266 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 -0.001 0.000 0.300 204 S C -2.745 172.007 174.600 0.254 0.000 1.087 204 S CA -1.507 56.817 58.200 0.207 0.000 0.965 204 S CB 1.657 65.006 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 -0.376 177.179 177.300 0.425 0.000 1.250 205 P CA -0.537 62.742 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 1.622 122.997 121.300 0.124 0.000 2.158 206 W HA 0.211 4.871 4.660 -0.000 0.000 0.339 206 W C -0.692 175.972 176.519 0.241 0.000 1.294 206 W CA -0.294 57.133 57.345 0.137 0.000 1.231 206 W CB 0.534 30.022 29.460 0.046 0.000 1.143 206 W HN 0.121 nan 8.180 nan 0.000 0.571 207 I N 5.444 125.869 120.570 -0.241 0.000 2.649 207 I HA -0.055 4.115 4.170 -0.001 0.000 0.275 207 I C 1.035 176.658 176.117 -0.824 0.000 1.180 207 I CA -0.430 60.616 61.300 -0.424 0.000 1.049 207 I CB 0.698 38.450 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 -0.813 0.000 2.421 208 S HA -0.210 4.260 4.470 -0.001 0.000 0.239 208 S C 1.536 175.907 174.600 -0.382 0.000 1.054 208 S CA 1.656 59.509 58.200 -0.579 0.000 1.035 208 S CB -0.113 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 1.732 120.233 118.700 -0.331 0.000 2.075 209 N HA 0.040 4.779 4.740 -0.001 0.000 0.192 209 N C 1.944 177.303 175.510 -0.251 0.000 1.081 209 N CA 1.180 54.089 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 -0.291 120.121 120.570 -0.265 0.000 2.227 210 I HA -0.331 3.839 4.170 -0.001 0.000 0.250 210 I C 2.058 178.050 176.117 -0.208 0.000 1.087 210 I CA 1.789 62.945 61.300 -0.241 0.000 1.352 210 I CB -0.616 37.209 38.000 -0.292 0.000 1.043 210 I HN 0.206 nan 8.210 nan 0.000 0.425 211 H N 1.157 120.064 119.070 -0.271 0.000 2.268 211 H HA -0.099 4.456 4.556 -0.001 0.000 0.304 211 H C 2.126 177.351 175.328 -0.171 0.000 1.064 211 H CA 1.959 57.845 56.048 -0.269 0.000 1.316 211 H CB -0.627 28.755 29.762 -0.634 0.000 1.386 211 H HN 0.513 nan 8.280 nan 0.000 0.496 212 E N 1.128 121.224 120.200 -0.173 0.000 2.393 212 E HA -0.185 4.165 4.350 -0.001 0.000 0.201 212 E C 1.540 178.170 176.600 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 0.093 120.497 120.400 0.006 0.000 2.029 213 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 213 K C 1.926 178.551 176.600 0.042 0.000 1.042 213 K CA 0.853 57.148 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 0.114 120.548 120.400 0.057 0.000 2.520 214 K HA -0.092 4.228 4.320 -0.001 0.000 0.197 214 K C 0.952 177.602 176.600 0.083 0.000 1.043 214 K CA 0.891 57.222 56.287 0.074 0.000 0.944 214 K CB -0.035 32.524 32.500 0.099 0.000 0.770 214 K HN 0.526 nan 8.250 nan 0.000 0.480 215 G N 0.729 109.585 108.800 0.093 0.000 2.176 215 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.232 215 G HA3 -0.248 3.711 3.960 -0.001 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 0.191 121.492 121.223 0.130 0.000 2.348 216 L HA 0.507 4.846 4.340 -0.001 0.000 0.200 216 L C 1.190 178.063 176.870 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 42.081 42.059 0.151 0.000 1.297 216 L HN 0.237 nan 8.230 nan 0.000 0.550 217 T N -1.253 113.123 114.554 -0.297 0.000 2.901 217 T HA 0.252 4.602 4.350 -0.001 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 1.867 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 1.740 121.415 120.400 -1.208 0.000 2.257 218 K HA 0.281 4.601 4.320 -0.001 0.000 0.270 218 K C -1.190 174.848 176.600 -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 -0.854 0.000 2.636 219 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 219 Y C 0.283 175.493 175.900 -1.150 0.000 1.169 219 Y CA -0.503 57.024 58.100 -0.956 0.000 1.498 219 Y CB 0.347 38.229 38.460 -0.963 0.000 1.362 219 Y HN 0.308 nan 8.280 nan 0.000 0.494 220 K N 2.994 123.102 120.400 -0.485 0.000 2.268 220 K HA 0.421 4.741 4.320 -0.001 0.000 0.276 220 K C -0.144 176.373 176.600 -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 1.747 117.420 115.700 -0.045 0.000 2.694 221 S HA 0.414 4.883 4.470 -0.001 0.000 0.286 221 S C -0.298 174.342 174.600 0.066 0.000 1.080 221 S CA -0.831 57.398 58.200 0.048 0.000 0.953 221 S CB 1.236 64.501 63.200 0.108 0.000 1.313 221 S HN 0.406 nan 8.310 nan 0.000 0.555 222 S N 1.724 117.462 115.700 0.063 0.000 2.500 222 S HA 0.528 4.998 4.470 -0.001 0.000 0.301 222 S C -2.175 172.454 174.600 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 0.656 63.774 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 -0.201 120.021 120.200 0.038 0.000 2.465 224 E HA 0.150 4.500 4.350 -0.001 0.000 0.195 224 E C 0.080 176.717 176.600 0.062 0.000 1.028 224 E CA 0.054 56.480 56.400 0.044 0.000 0.899 224 E CB 0.349 30.069 29.700 0.034 0.000 1.032 224 E HN 0.324 nan 8.360 nan 0.000 0.468 225 K N -0.175 120.267 120.400 0.070 0.000 2.443 225 K HA 0.114 4.434 4.320 -0.001 0.000 0.252 225 K C -0.566 176.115 176.600 0.135 0.000 0.933 225 K CA -0.640 55.709 56.287 0.102 0.000 0.792 225 K CB 1.525 34.072 32.500 0.079 0.000 1.185 225 K HN -0.008 nan 8.250 nan 0.000 0.425 226 W N 2.307 123.607 121.300 0.001 0.000 2.364 226 W HA -0.092 4.569 4.660 0.001 0.000 0.281 226 W C 0.516 177.046 176.519 0.017 0.000 1.219 226 W CA 1.251 58.596 57.345 0.001 0.000 1.220 226 W CB 0.497 29.945 29.460 -0.019 0.000 1.127 226 W HN 0.394 nan 8.180 nan 0.000 0.556 227 S N -0.922 114.874 115.700 0.159 0.000 2.423 227 S HA 0.164 4.633 4.470 -0.001 0.000 0.213 227 S C 0.629 175.279 174.600 0.082 0.000 1.131 227 S CA -0.056 58.186 58.200 0.070 0.000 1.155 227 S CB 0.207 63.514 63.200 0.178 0.000 1.202 227 S HN -0.008 nan 8.310 nan 0.000 0.441 228 T N 2.931 117.512 114.554 0.046 0.000 2.751 228 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 228 T C 1.934 176.660 174.700 0.043 0.000 1.045 228 T CA 1.990 64.118 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 -0.116 122.734 122.820 0.050 0.000 2.123 229 A HA 0.296 4.616 4.320 -0.001 0.000 0.214 229 A C 1.940 179.553 177.584 0.047 0.000 1.152 229 A CA 1.267 53.325 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 0.370 nan 8.150 nan 0.000 0.464 230 S N -1.222 114.529 115.700 0.084 0.000 1.646 230 S HA -0.203 4.267 4.470 -0.001 0.000 0.244 230 S C 0.298 174.975 174.600 0.127 0.000 0.878 230 S CA 0.909 59.164 58.200 0.092 0.000 1.313 230 S CB -1.937 61.295 63.200 0.053 0.000 1.591 230 S HN 1.035 nan 8.310 nan 0.000 0.522 231 D N 3.950 124.452 120.400 0.171 0.000 2.370 231 D HA 0.197 4.836 4.640 -0.001 0.000 0.235 231 D C -1.916 174.499 176.300 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 -0.910 119.528 120.300 0.230 0.000 2.278 233 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 233 Y C 0.604 176.377 175.900 -0.213 0.000 1.166 233 Y CA -0.938 57.204 58.100 0.070 0.000 1.211 233 Y CB 0.906 39.376 38.460 0.016 0.000 1.167 233 Y HN 0.036 nan 8.280 nan 0.000 0.434 234 S N 1.117 116.389 115.700 -0.713 0.000 2.563 234 S HA -0.061 4.409 4.470 -0.001 0.000 0.294 234 S C 0.888 175.172 174.600 -0.527 0.000 1.279 234 S CA -0.091 57.343 58.200 -1.278 0.000 1.069 234 S CB 0.773 62.793 63.200 -1.967 0.000 0.828 234 S HN 0.681 nan 8.310 nan 0.000 0.497 235 D N 2.210 122.388 120.400 -0.369 0.000 2.192 235 D HA -0.215 4.424 4.640 -0.001 0.000 0.189 235 D C 1.329 177.528 176.300 -0.169 0.000 1.007 235 D CA 1.786 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 -0.001 0.000 0.296 236 F C 2.323 177.950 175.800 -0.290 0.000 1.133 236 F CA 1.667 59.479 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 0.090 119.963 120.200 -0.545 0.000 2.197 237 E HA -0.317 4.032 4.350 -0.001 0.000 0.205 237 E C 2.130 178.435 176.600 -0.491 0.000 1.029 237 E CA 2.050 58.093 56.400 -0.594 0.000 0.828 237 E CB -0.149 29.348 29.700 -0.338 0.000 0.737 237 E HN 0.517 nan 8.360 nan 0.000 0.464 238 K N -0.069 120.114 120.400 -0.362 0.000 1.974 238 K HA -0.116 4.204 4.320 -0.001 0.000 0.211 238 K C 2.399 178.786 176.600 -0.355 0.000 1.039 238 K CA 1.446 57.544 56.287 -0.314 0.000 0.947 238 K CB -0.500 31.843 32.500 -0.262 0.000 0.735 238 K HN 0.090 nan 8.250 nan 0.000 0.441 239 V N -0.311 119.370 119.914 -0.388 0.000 2.278 239 V HA -0.296 3.824 4.120 -0.001 0.000 0.251 239 V C 2.271 178.217 176.094 -0.247 0.000 1.062 239 V CA 2.570 64.641 62.300 -0.382 0.000 1.038 239 V CB -1.446 30.196 31.823 -0.301 0.000 0.646 239 V HN 0.447 nan 8.190 nan 0.000 0.447 240 T N -0.403 113.932 114.554 -0.364 0.000 2.881 240 T HA 0.106 4.456 4.350 -0.001 0.000 0.270 240 T C 1.633 176.136 174.700 -0.329 0.000 1.068 240 T CA 2.480 64.344 62.100 -0.394 0.000 1.131 240 T CB -0.779 67.498 68.868 -0.985 0.000 0.871 240 T HN 1.712 nan 8.240 nan 0.000 0.479 241 G N 0.965 109.552 108.800 -0.355 0.000 2.195 241 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.246 241 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.246 241 G C 0.317 175.014 174.900 -0.337 0.000 0.984 241 G CA 0.100 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 0.607 120.785 120.500 -0.538 0.000 3.247 242 R HA 0.667 5.006 4.340 -0.001 0.000 0.212 242 R C 0.335 176.005 176.300 -1.050 0.000 1.604 242 R CA 0.521 56.102 56.100 -0.865 0.000 1.279 242 R CB 0.011 29.729 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 -0.529 0.000 3.099 243 I HA 0.159 4.329 4.170 -0.001 0.000 0.308 243 I C -1.316 174.821 176.117 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 4.163 124.670 120.400 0.180 0.000 2.479 244 D HA -0.032 4.608 4.640 -0.001 0.000 0.257 244 D C 0.772 177.144 176.300 0.120 0.000 1.230 244 D CA 0.350 54.470 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 3.364 123.828 120.400 0.106 0.000 2.520 245 K HA -0.122 4.197 4.320 -0.001 0.000 0.197 245 K C 1.049 177.686 176.600 0.062 0.000 1.043 245 K CA 0.361 56.685 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 0.493 119.258 118.700 0.108 0.000 2.376 246 N HA -0.057 4.682 4.740 -0.001 0.000 0.177 246 N C 0.091 175.634 175.510 0.054 0.000 1.024 246 N CA 0.130 53.234 53.050 0.091 0.000 0.893 246 N CB 0.187 38.759 38.487 0.141 0.000 0.980 246 N HN -0.112 nan 8.380 nan 0.000 0.439 247 V N 2.667 122.599 119.914 0.029 0.000 2.625 247 V HA -0.117 4.002 4.120 -0.001 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 -0.011 31.667 31.823 -0.241 0.000 0.877 247 V HN 0.178 nan 8.190 nan 0.000 0.489 248 S N 7.735 123.414 115.700 -0.035 0.000 2.561 248 S HA -0.005 4.464 4.470 -0.001 0.000 0.294 248 S C -1.207 173.373 174.600 -0.032 0.000 1.294 248 S CA -0.505 57.681 58.200 -0.023 0.000 1.055 248 S CB 0.560 63.750 63.200 -0.016 0.000 0.819 248 S HN 0.680 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 1.038 64.135 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 0.137 120.341 120.200 0.007 0.000 2.448 250 E HA -0.177 4.172 4.350 -0.001 0.000 0.203 250 E C 1.337 177.925 176.600 -0.020 0.000 1.046 250 E CA 1.709 58.110 56.400 0.001 0.000 0.871 250 E CB -0.975 28.711 29.700 -0.023 0.000 0.790 250 E HN 0.230 nan 8.360 nan 0.000 0.545 251 A N 0.797 123.598 122.820 -0.031 0.000 2.303 251 A HA 0.211 4.531 4.320 -0.001 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 0.291 120.749 120.500 -0.070 0.000 2.328 252 R HA -0.040 4.299 4.340 -0.001 0.000 0.207 252 R C 0.573 176.782 176.300 -0.152 0.000 1.056 252 R CA 0.404 56.427 56.100 -0.127 0.000 1.016 252 R CB -0.694 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 -0.001 0.000 0.331 253 H C -1.925 173.302 175.328 -0.169 0.000 1.093 253 H CA -2.483 53.445 56.048 -0.200 0.000 1.367 253 H CB 1.784 31.524 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 0.781 178.197 177.300 0.194 0.000 1.142 254 P CA 1.236 64.343 63.100 0.011 0.000 0.788 254 P CB 0.215 31.836 31.700 -0.132 0.000 0.767 255 L N -2.681 118.820 121.223 0.464 0.000 2.959 255 L HA 0.186 4.526 4.340 -0.001 0.000 0.259 255 L C 0.002 176.835 176.870 -0.062 0.000 1.185 255 L CA -0.214 54.687 54.840 0.101 0.000 0.998 255 L CB 0.719 42.808 42.059 0.050 0.000 1.337 255 L HN -0.304 nan 8.230 nan 0.000 0.555 256 V N 1.142 121.032 119.914 -0.041 0.000 2.357 256 V HA 0.495 4.614 4.120 -0.001 0.000 0.284 256 V C 0.701 176.771 176.094 -0.039 0.000 1.018 256 V CA -0.914 61.328 62.300 -0.096 0.000 0.841 256 V CB 1.483 33.229 31.823 -0.128 0.000 0.991 256 V HN 0.265 nan 8.190 nan 0.000 0.437 257 A N 4.228 127.010 122.820 -0.064 0.000 2.587 257 A HA 0.441 4.760 4.320 -0.001 0.000 0.235 257 A C 0.864 178.499 177.584 0.086 0.000 1.044 257 A CA 0.738 52.741 52.037 -0.057 0.000 0.754 257 A CB 0.212 19.034 19.000 -0.297 0.000 0.968 257 A HN 1.593 nan 8.150 nan 0.000 0.509 258 A N 3.079 126.011 122.820 0.188 0.000 3.113 258 A HA 0.553 4.873 4.320 -0.001 0.000 0.307 258 A C -0.080 177.795 177.584 0.484 0.000 1.025 258 A CA -0.513 51.671 52.037 0.245 0.000 1.012 258 A CB -0.488 18.556 19.000 0.073 0.000 1.085 258 A HN 1.046 nan 8.150 nan 0.000 0.519 259 Y N -1.755 118.611 120.300 0.111 0.000 2.496 259 Y HA 0.845 5.394 4.550 -0.001 0.000 0.331 259 Y C -3.105 172.635 175.900 -0.268 0.000 1.140 259 Y CA -3.346 54.697 58.100 -0.096 0.000 1.166 259 Y CB 1.210 39.658 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 -0.310 62.506 63.100 -0.474 0.000 0.821 260 P CB 1.497 32.903 31.700 -0.491 0.000 1.013 261 I N 1.987 122.356 120.570 -0.336 0.000 2.529 261 I HA 0.324 4.493 4.170 -0.001 0.000 0.284 261 I C -0.829 175.174 176.117 -0.189 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 0.060 nan 8.210 nan 0.000 0.442 262 V N 7.206 127.020 119.914 -0.167 0.000 2.680 262 V HA 0.670 4.790 4.120 -0.001 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 -0.218 0.000 0.908 262 V CB 2.017 33.600 31.823 -0.401 0.000 1.001 262 V HN 0.887 nan 8.190 nan 0.000 0.431 263 H N 3.357 122.384 119.070 -0.072 0.000 2.946 263 H HA 0.816 5.371 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 1.775 31.508 29.762 -0.049 0.000 1.849 263 H HN 0.447 nan 8.280 nan 0.000 0.555 264 V N 1.763 121.786 119.914 0.183 0.000 2.427 264 V HA 0.240 4.360 4.120 -0.001 0.000 0.286 264 V C -0.332 175.833 176.094 0.117 0.000 1.034 264 V CA -0.525 61.788 62.300 0.022 0.000 0.893 264 V CB 1.155 32.941 31.823 -0.062 0.000 0.982 264 V HN 0.887 nan 8.190 nan 0.000 0.452 265 D N 4.442 124.851 120.400 0.015 0.000 2.217 265 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 265 D C -0.565 175.746 176.300 0.019 0.000 1.054 265 D CA -0.493 53.559 54.000 0.087 0.000 0.838 265 D CB 1.766 42.659 40.800 0.156 0.000 1.162 265 D HN 0.531 nan 8.370 nan 0.000 0.472 266 M N 4.243 123.858 119.600 0.025 0.000 2.043 266 M HA 0.242 4.721 4.480 -0.001 0.000 0.322 266 M C 0.458 176.767 176.300 0.015 0.000 0.962 266 M CA -0.354 54.946 55.300 -0.001 0.000 0.927 266 M CB 0.961 33.554 32.600 -0.010 0.000 1.466 266 M HN 0.369 nan 8.290 nan 0.000 0.412 267 E N 2.621 122.829 120.200 0.012 0.000 2.047 267 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 267 E C -0.415 176.188 176.600 0.004 0.000 0.987 267 E CA 1.054 57.462 56.400 0.013 0.000 0.799 267 E CB 0.137 29.840 29.700 0.005 0.000 0.752 267 E HN 0.824 nan 8.360 nan 0.000 0.449 268 N N -0.334 118.362 118.700 -0.007 0.000 2.504 268 N HA 0.298 5.037 4.740 -0.001 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 0.945 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 -2.027 118.520 120.570 -0.038 0.000 3.100 269 I HA 0.740 4.910 4.170 -0.001 0.000 0.312 269 I C -0.773 175.299 176.117 -0.075 0.000 1.063 269 I CA -1.348 59.918 61.300 -0.056 0.000 1.031 269 I CB 2.053 40.010 38.000 -0.072 0.000 1.243 269 I HN 0.634 nan 8.210 nan 0.000 0.483 270 I N 3.291 123.812 120.570 -0.082 0.000 2.590 270 I HA 0.367 4.537 4.170 -0.001 0.000 0.283 270 I C -1.639 174.424 176.117 -0.091 0.000 1.154 270 I CA -0.417 60.831 61.300 -0.088 0.000 1.067 270 I CB 1.254 39.222 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 -0.001 0.000 0.284 271 L C 0.042 176.899 176.870 -0.021 0.000 1.065 271 L CA -0.211 54.576 54.840 -0.089 0.000 0.806 271 L CB 1.634 43.575 42.059 -0.198 0.000 1.175 271 L HN 0.688 nan 8.230 nan 0.000 0.431 272 S N 1.139 116.857 115.700 0.030 0.000 2.579 272 S HA 0.465 4.934 4.470 -0.001 0.000 0.272 272 S C -1.009 173.604 174.600 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 64.995 63.200 0.001 0.000 1.122 272 S HN 0.591 nan 8.310 nan 0.000 0.468 273 K N 1.506 121.902 120.400 -0.007 0.000 2.383 273 K HA 0.193 4.512 4.320 -0.001 0.000 0.286 273 K C -0.099 176.494 176.600 -0.013 0.000 1.051 273 K CA -0.532 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 3.396 122.092 118.700 -0.007 0.000 2.359 274 N HA -0.127 4.612 4.740 -0.001 0.000 0.261 274 N C -0.138 175.368 175.510 -0.006 0.000 1.267 274 N CA 0.462 53.511 53.050 -0.000 0.000 0.864 274 N CB 0.525 39.015 38.487 0.005 0.000 1.063 274 N HN 0.861 nan 8.380 nan 0.000 0.474 284 S N 0.646 116.345 115.700 -0.001 0.000 2.416 284 S HA 0.433 4.903 4.470 -0.001 0.000 0.287 284 S C 0.641 175.240 174.600 -0.000 0.000 1.139 284 S CA 0.188 58.387 58.200 -0.001 0.000 1.058 284 S CB 0.898 64.096 63.200 -0.003 0.000 0.967 284 S HN 0.201 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 0.064 4.404 4.340 -0.001 0.000 0.249 285 Q C 1.323 177.325 176.000 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 0.206 4.555 4.350 -0.001 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 2.816 123.324 120.500 0.013 0.000 2.423 287 R HA 0.190 4.530 4.340 -0.001 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 29.272 30.300 0.007 0.000 1.176 287 R HN 0.682 nan 8.270 nan 0.000 0.526 288 T N -1.798 112.760 114.554 0.008 0.000 2.848 288 T HA 0.629 4.979 4.350 -0.001 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 1.733 70.593 68.868 -0.013 0.000 0.976 288 T HN 0.215 nan 8.240 nan 0.000 0.441 289 I N 0.129 120.656 120.570 -0.072 0.000 2.392 289 I HA 0.780 4.950 4.170 -0.001 0.000 0.295 289 I C -0.184 175.846 176.117 -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 39.688 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 -0.001 0.000 0.252 290 S C -0.637 173.936 174.600 -0.046 0.000 1.219 290 S CA -0.788 57.367 58.200 -0.075 0.000 1.151 290 S CB 0.270 63.444 63.200 -0.043 0.000 1.080 290 S HN 0.598 nan 8.310 nan 0.000 0.481 291 K N 2.788 123.155 120.400 -0.055 0.000 2.166 291 K HA 0.508 4.828 4.320 -0.001 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 0.015 118.730 118.700 0.025 0.000 2.413 292 N HA 0.368 5.108 4.740 -0.001 0.000 0.266 292 N C -0.507 175.023 175.510 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 39.216 38.487 0.023 0.000 1.210 292 N HN 0.598 nan 8.380 nan 0.000 0.547 293 T N -3.710 110.860 114.554 0.027 0.000 2.883 293 T HA 0.660 5.009 4.350 -0.001 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 1.129 70.009 68.868 0.020 0.000 1.186 293 T HN 0.168 nan 8.240 nan 0.000 0.499 294 S N 1.603 117.321 115.700 0.030 0.000 2.669 294 S HA 0.613 5.083 4.470 -0.001 0.000 0.315 294 S C -0.182 174.430 174.600 0.019 0.000 1.106 294 S CA -0.714 57.502 58.200 0.026 0.000 1.107 294 S CB 1.083 64.294 63.200 0.019 0.000 0.990 294 S HN 0.854 nan 8.310 nan 0.000 0.471 295 T N 2.608 117.180 114.554 0.031 0.000 2.934 295 T HA 0.775 5.125 4.350 -0.001 0.000 0.283 295 T C -0.177 174.522 174.700 -0.002 0.000 1.005 295 T CA -0.823 61.289 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 0.763 116.421 115.700 -0.070 0.000 2.586 296 S HA 0.418 4.887 4.470 -0.001 0.000 0.296 296 S C -0.761 173.688 174.600 -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 1.123 121.348 120.500 -0.459 0.000 2.740 297 R HA 0.338 4.677 4.340 -0.001 0.000 0.263 297 R C 0.870 177.059 176.300 -0.185 0.000 0.997 297 R CA 1.364 57.210 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 -1.702 112.790 114.554 -0.103 0.000 2.724 298 T HA 0.311 4.660 4.350 -0.001 0.000 0.274 298 T C -0.444 174.297 174.700 0.069 0.000 0.984 298 T CA -0.611 61.474 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 -0.026 119.010 119.070 -0.057 0.000 3.757 299 H HA 0.262 4.818 4.556 -0.001 0.000 0.214 299 H C -0.025 175.328 175.328 0.041 0.000 1.275 299 H CA 0.284 56.305 56.048 -0.046 0.000 1.205 299 H CB -0.598 29.069 29.762 -0.157 0.000 2.906 299 H HN 1.081 nan 8.280 nan 0.000 0.550 300 T N -1.304 113.247 114.554 -0.005 0.000 2.723 300 T HA -0.002 4.347 4.350 -0.001 0.000 0.260 300 T C 0.848 175.563 174.700 0.026 0.000 1.019 300 T CA 1.007 63.114 62.100 0.011 0.000 1.155 300 T CB 0.895 69.765 68.868 0.003 0.000 1.024 300 T HN 0.359 nan 8.240 nan 0.000 0.491 301 S N 2.214 117.964 115.700 0.083 0.000 2.561 301 S HA 0.403 4.873 4.470 -0.001 0.000 0.282 301 S C 0.237 174.854 174.600 0.030 0.000 1.123 301 S CA -0.929 57.336 58.200 0.108 0.000 1.011 301 S CB 0.759 64.068 63.200 0.181 0.000 1.244 301 S HN 0.864 nan 8.310 nan 0.000 0.503 302 E N 0.104 120.312 120.200 0.015 0.000 2.322 302 E HA 0.373 4.723 4.350 -0.001 0.000 0.257 302 E C 0.219 176.840 176.600 0.035 0.000 1.155 302 E CA -0.687 55.717 56.400 0.007 0.000 0.936 302 E CB 0.907 30.615 29.700 0.012 0.000 1.130 302 E HN 0.485 nan 8.360 nan 0.000 0.465 303 V N -1.729 118.189 119.914 0.007 0.000 3.894 303 V HA 0.060 4.179 4.120 -0.001 0.000 0.268 303 V C 1.118 177.308 176.094 0.159 0.000 0.956 303 V CA 0.180 62.491 62.300 0.018 0.000 0.843 303 V CB -0.077 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 0.412 119.475 119.070 -0.012 0.000 2.287 304 H HA 0.411 4.967 4.556 -0.001 0.000 0.309 304 H C 1.295 176.625 175.328 0.005 0.000 1.059 304 H CA 0.569 56.617 56.048 0.000 0.000 1.357 304 H CB 0.216 29.977 29.762 -0.002 0.000 1.409 304 H HN 0.919 nan 8.280 nan 0.000 0.515 305 G N 0.148 109.026 108.800 0.131 0.000 3.643 305 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.232 305 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.232 305 G C -0.315 174.612 174.900 0.045 0.000 3.381 305 G CA 0.061 45.206 45.100 0.075 0.000 0.783 305 G HN 0.545 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 4.860 4.740 -0.001 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 0.012 38.499 38.487 -0.000 0.000 1.120 306 N HN 0.929 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 -0.001 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 18.343 19.000 -0.156 0.000 1.036 307 A HN 0.285 nan 8.150 nan 0.000 0.510 308 E N 1.662 121.808 120.200 -0.089 0.000 2.406 308 E HA 0.176 4.526 4.350 -0.001 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 1.560 121.371 119.914 -0.170 0.000 2.483 309 V HA 0.237 4.357 4.120 -0.001 0.000 0.295 309 V C 0.492 176.518 176.094 -0.113 0.000 1.035 309 V CA -1.230 60.941 62.300 -0.215 0.000 0.896 309 V CB 1.235 32.654 31.823 -0.673 0.000 0.986 309 V HN 0.630 nan 8.190 nan 0.000 0.447 310 H N 3.675 122.688 119.070 -0.094 0.000 3.073 310 H HA 0.146 4.701 4.556 -0.001 0.000 0.340 310 H C 1.361 176.695 175.328 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 30.280 29.762 -0.015 0.000 1.314 310 H HN 0.955 nan 8.280 nan 0.000 0.603 311 A N 2.928 125.788 122.820 0.066 0.000 2.042 311 A HA -0.199 4.121 4.320 -0.001 0.000 0.222 311 A C 2.101 179.687 177.584 0.004 0.000 1.167 311 A CA 1.678 53.750 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 -1.160 114.524 115.700 -0.026 0.000 2.881 312 S HA 0.100 4.570 4.470 -0.001 0.000 0.228 312 S C 0.833 175.316 174.600 -0.195 0.000 0.965 312 S CA 0.206 58.388 58.200 -0.030 0.000 0.998 312 S CB -0.561 62.735 63.200 0.160 0.000 0.795 312 S HN 0.612 nan 8.310 nan 0.000 0.518 313 F N 0.596 120.244 119.950 -0.502 0.000 2.446 313 F HA 0.338 4.864 4.527 -0.001 0.000 0.292 313 F C 0.443 175.929 175.800 -0.522 0.000 1.096 313 F CA -0.032 57.588 58.000 -0.633 0.000 1.438 313 F CB 0.138 38.604 39.000 -0.891 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 0.273 175.973 175.800 -0.166 0.000 1.195 314 F CA -0.820 57.032 58.000 -0.246 0.000 1.387 314 F CB -0.908 38.032 39.000 -0.100 0.000 0.976 314 F HN -0.155 nan 8.300 nan 0.000 0.510 315 D N -0.329 120.036 120.400 -0.058 0.000 2.569 315 D HA 0.391 5.031 4.640 -0.001 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 1.943 42.732 40.800 -0.019 0.000 1.183 315 D HN -0.106 nan 8.370 nan 0.000 0.613 316 I N 0.948 121.497 120.570 -0.035 0.000 2.363 316 I HA 0.170 4.339 4.170 -0.001 0.000 0.292 316 I C 1.515 177.610 176.117 -0.037 0.000 1.075 316 I CA 0.266 61.544 61.300 -0.037 0.000 1.333 316 I CB 0.435 38.423 38.000 -0.021 0.000 1.415 316 I HN 0.699 nan 8.210 nan 0.000 0.502 317 G N 4.737 113.507 108.800 -0.050 0.000 2.480 317 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 317 G HA3 -0.267 3.692 3.960 -0.001 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 -0.555 108.221 108.800 -0.039 0.000 2.346 318 G HA2 0.520 4.480 3.960 -0.001 0.000 0.275 318 G HA3 0.520 4.480 3.960 -0.001 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 0.274 115.986 115.700 0.021 0.000 2.723 319 S HA -0.241 4.228 4.470 -0.001 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 0.807 nan 8.310 nan 0.000 0.672 320 V N 3.529 123.355 119.914 -0.146 0.000 2.070 320 V HA 0.082 4.201 4.120 -0.001 0.000 0.239 320 V C 1.503 177.547 176.094 -0.084 0.000 1.472 320 V CA 0.807 62.972 62.300 -0.223 0.000 1.453 320 V CB -0.224 31.453 31.823 -0.242 0.000 1.503 320 V HN 0.740 nan 8.190 nan 0.000 0.501 321 S N 2.112 117.805 115.700 -0.011 0.000 2.595 321 S HA 0.072 4.541 4.470 -0.001 0.000 0.235 321 S C 1.534 176.100 174.600 -0.056 0.000 0.974 321 S CA 0.366 58.563 58.200 -0.005 0.000 0.942 321 S CB -0.329 62.886 63.200 0.026 0.000 0.766 321 S HN 1.686 nan 8.310 nan 0.000 0.536 322 A N -0.025 122.742 122.820 -0.089 0.000 2.832 322 A HA 0.039 4.358 4.320 -0.001 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 -2.181 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 3.939 3.960 -0.001 0.000 0.218 323 G HA3 -0.020 3.939 3.960 -0.001 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 0.806 120.710 119.950 -0.078 0.000 2.591 324 F HA 0.884 5.410 4.527 -0.001 0.000 0.309 324 F C 0.010 175.774 175.800 -0.058 0.000 1.098 324 F CA -0.935 56.949 58.000 -0.195 0.000 0.937 324 F CB 1.342 39.976 39.000 -0.610 0.000 1.250 324 F HN 0.870 nan 8.300 nan 0.000 0.447 325 S N 0.466 116.289 115.700 0.204 0.000 2.911 325 S HA 0.558 5.027 4.470 -0.001 0.000 0.319 325 S C -1.273 173.431 174.600 0.174 0.000 1.154 325 S CA -1.211 57.102 58.200 0.189 0.000 0.857 325 S CB 1.078 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 1.678 120.462 118.700 0.139 0.000 2.420 326 N HA 0.472 5.212 4.740 -0.001 0.000 0.262 326 N C -0.831 174.738 175.510 0.098 0.000 1.144 326 N CA 0.332 53.459 53.050 0.127 0.000 0.952 326 N CB 0.965 39.519 38.487 0.111 0.000 1.081 326 N HN 0.653 nan 8.380 nan 0.000 0.480 327 S N 2.365 118.125 115.700 0.100 0.000 2.799 327 S HA 0.037 4.506 4.470 -0.001 0.000 0.303 327 S C -1.844 172.807 174.600 0.086 0.000 0.835 327 S CA -0.875 57.373 58.200 0.081 0.000 0.783 327 S CB 0.126 63.366 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 -0.001 0.000 0.271 328 N C -0.896 174.657 175.510 0.072 0.000 1.069 328 N CA -0.104 52.998 53.050 0.086 0.000 0.965 328 N CB 1.678 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 0.997 116.727 115.700 0.050 0.000 2.721 329 S HA 0.283 4.752 4.470 -0.001 0.000 0.264 329 S C -0.255 174.341 174.600 -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 63.201 63.200 0.027 0.000 1.079 329 S HN 0.521 nan 8.310 nan 0.000 0.479 330 S N 3.310 119.004 115.700 -0.011 0.000 2.681 330 S HA 0.809 5.279 4.470 -0.001 0.000 0.270 330 S C -0.172 174.406 174.600 -0.037 0.000 1.209 330 S CA -0.481 57.677 58.200 -0.070 0.000 0.988 330 S CB 1.321 64.502 63.200 -0.031 0.000 1.006 330 S HN 0.612 nan 8.310 nan 0.000 0.558 331 T N 0.837 115.363 114.554 -0.048 0.000 3.071 331 T HA 0.540 4.889 4.350 -0.001 0.000 0.311 331 T C -0.459 174.230 174.700 -0.018 0.000 1.042 331 T CA -0.670 61.415 62.100 -0.025 0.000 1.028 331 T CB 1.234 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 0.506 120.416 119.914 -0.005 0.000 2.975 332 V HA 1.070 5.189 4.120 -0.001 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 1.461 33.288 31.823 0.007 0.000 1.066 332 V HN 1.126 nan 8.190 nan 0.000 0.452 333 A N 3.313 126.142 122.820 0.014 0.000 2.422 333 A HA 0.843 5.163 4.320 -0.001 0.000 0.302 333 A C -0.770 176.843 177.584 0.048 0.000 1.041 333 A CA -0.757 51.293 52.037 0.021 0.000 0.708 333 A CB 1.241 20.245 19.000 0.006 0.000 1.257 333 A HN 0.909 nan 8.150 nan 0.000 0.414 334 I N 2.061 122.678 120.570 0.078 0.000 2.342 334 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 334 I C 0.249 176.469 176.117 0.172 0.000 1.010 334 I CA -0.561 60.810 61.300 0.119 0.000 1.308 334 I CB 1.196 39.299 38.000 0.170 0.000 1.400 334 I HN 0.690 nan 8.210 nan 0.000 0.488 335 D N 7.026 127.522 120.400 0.160 0.000 2.554 335 D HA -0.171 4.469 4.640 -0.001 0.000 0.251 335 D C 1.280 177.742 176.300 0.269 0.000 1.213 335 D CA 0.357 54.476 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 1.808 120.952 119.070 0.124 0.000 2.551 336 H HA 0.087 4.642 4.556 -0.001 0.000 0.266 336 H C 0.366 175.802 175.328 0.180 0.000 0.977 336 H CA -0.349 55.787 56.048 0.147 0.000 1.163 336 H CB -0.104 29.713 29.762 0.091 0.000 1.381 336 H HN 0.058 nan 8.280 nan 0.000 0.581 337 S N 0.452 115.995 115.700 -0.262 0.000 2.618 337 S HA 0.287 4.756 4.470 -0.001 0.000 0.254 337 S C 0.834 175.421 174.600 -0.022 0.000 1.284 337 S CA -0.539 57.524 58.200 -0.228 0.000 0.975 337 S CB 0.568 63.698 63.200 -0.117 0.000 1.022 337 S HN 0.215 nan 8.310 nan 0.000 0.571 338 L N 0.200 121.436 121.223 0.022 0.000 2.387 338 L HA 0.474 4.813 4.340 -0.001 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 0.067 0.000 0.801 338 L CB 1.418 43.528 42.059 0.085 0.000 1.223 338 L HN 0.653 nan 8.230 nan 0.000 0.456 339 S N -0.346 115.403 115.700 0.082 0.000 2.769 339 S HA 0.411 4.880 4.470 -0.001 0.000 0.258 339 S C 0.370 175.000 174.600 0.049 0.000 1.080 339 S CA -0.272 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 -0.104 121.156 121.223 0.061 0.000 2.606 340 L HA 0.757 5.097 4.340 -0.001 0.000 0.255 340 L C 1.413 178.315 176.870 0.053 0.000 1.501 340 L CA -0.455 54.415 54.840 0.049 0.000 1.593 340 L CB 0.162 42.252 42.059 0.053 0.000 2.049 340 L HN 0.188 nan 8.230 nan 0.000 0.576 341 A N 0.032 122.879 122.820 0.045 0.000 3.470 341 A HA 0.211 4.531 4.320 -0.001 0.000 0.174 341 A C 1.312 178.919 177.584 0.038 0.000 1.652 341 A CA 0.756 52.819 52.037 0.043 0.000 0.777 341 A CB -1.441 17.578 19.000 0.033 0.000 1.128 341 A HN 0.763 nan 8.150 nan 0.000 0.452 342 G N 0.786 109.602 108.800 0.026 0.000 3.374 342 G HA2 0.345 4.304 3.960 -0.001 0.000 0.252 342 G HA3 0.345 4.304 3.960 -0.001 0.000 0.252 342 G C 0.302 175.212 174.900 0.016 0.000 1.326 342 G CA 0.339 45.445 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 4.498 4.350 -0.001 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 1.226 121.768 120.500 0.071 0.000 2.560 344 R HA 0.136 4.475 4.340 -0.001 0.000 0.267 344 R C -1.573 174.775 176.300 0.080 0.000 1.150 344 R CA -0.057 56.074 56.100 0.051 0.000 0.997 344 R CB 1.549 31.867 30.300 0.031 0.000 1.250 344 R HN 0.747 nan 8.270 nan 0.000 0.433 345 T N 4.379 118.961 114.554 0.047 0.000 1.247 345 T HA -0.132 4.217 4.350 -0.001 0.000 0.692 345 T C 0.948 175.777 174.700 0.215 0.000 0.971 345 T CA 0.969 63.101 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 1.837 123.236 121.300 0.166 0.000 2.276 346 W HA -0.249 4.411 4.660 -0.000 0.000 0.307 346 W C 2.391 179.066 176.519 0.260 0.000 1.240 346 W CA 1.198 58.686 57.345 0.239 0.000 1.249 346 W CB -1.661 27.991 29.460 0.321 0.000 1.140 346 W HN 0.994 nan 8.180 nan 0.000 0.519 347 A N 0.648 123.752 122.820 0.473 0.000 1.862 347 A HA -0.311 4.009 4.320 -0.001 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 -1.148 119.149 120.200 0.162 0.000 2.233 348 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 348 E C 2.079 178.746 176.600 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 29.289 29.700 0.094 0.000 0.738 348 E HN 0.712 nan 8.360 nan 0.000 0.478 349 T N 0.790 115.440 114.554 0.161 0.000 2.674 349 T HA -0.147 4.203 4.350 -0.001 0.000 0.265 349 T C 1.904 176.672 174.700 0.113 0.000 1.039 349 T CA 1.282 63.474 62.100 0.153 0.000 1.150 349 T CB -0.072 68.935 68.868 0.232 0.000 0.864 349 T HN 0.136 nan 8.240 nan 0.000 0.427 350 M N -0.198 119.475 119.600 0.122 0.000 2.276 350 M HA 0.253 4.733 4.480 -0.001 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 0.380 33.002 32.600 0.037 0.000 1.337 350 M HN 0.471 nan 8.290 nan 0.000 0.446 351 G N 1.800 110.610 108.800 0.016 0.000 2.618 351 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.180 351 G HA3 -0.085 3.874 3.960 -0.001 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 -0.001 0.000 0.288 352 L C -0.153 176.649 176.870 -0.114 0.000 1.033 352 L CA -1.008 53.777 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 1.001 119.530 118.700 -0.286 0.000 2.335 353 N HA 0.278 5.018 4.740 -0.001 0.000 0.304 353 N C 0.816 175.899 175.510 -0.711 0.000 1.135 353 N CA -0.488 52.249 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 0.478 nan 8.380 nan 0.000 0.497 354 T N 1.383 115.370 114.554 -0.945 0.000 2.719 354 T HA -0.290 4.060 4.350 -0.001 0.000 0.254 354 T C 1.123 175.686 174.700 -0.229 0.000 1.106 354 T CA 2.354 64.118 62.100 -0.560 0.000 1.146 354 T CB -0.303 68.403 68.868 -0.269 0.000 0.839 354 T HN 0.730 nan 8.240 nan 0.000 0.473 355 A N 2.015 124.727 122.820 -0.180 0.000 3.105 355 A HA 0.348 4.668 4.320 -0.001 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 0.008 18.966 19.000 -0.071 0.000 1.065 355 A HN 0.348 nan 8.150 nan 0.000 0.643 356 D N -0.037 120.319 120.400 -0.073 0.000 2.547 356 D HA 0.522 5.161 4.640 -0.001 0.000 0.231 356 D C -0.533 175.767 176.300 0.000 0.000 1.099 356 D CA 0.053 54.024 54.000 -0.048 0.000 0.901 356 D CB 2.205 42.954 40.800 -0.085 0.000 1.478 356 D HN 0.291 nan 8.370 nan 0.000 0.471 357 T N -2.132 112.420 114.554 -0.002 0.000 2.841 357 T HA 0.767 5.116 4.350 -0.001 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 3.642 126.493 122.820 0.051 0.000 2.318 358 A HA 0.754 5.074 4.320 -0.001 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 0.074 0.000 0.810 358 A CB 0.756 19.865 19.000 0.181 0.000 1.198 358 A HN 1.021 nan 8.150 nan 0.000 0.484 359 R N 2.184 122.722 120.500 0.063 0.000 2.265 359 R HA 0.654 4.993 4.340 -0.001 0.000 0.319 359 R C -0.920 175.403 176.300 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 2.189 123.430 121.223 0.029 0.000 2.360 360 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 360 L C -0.898 175.969 176.870 -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 2.362 121.049 118.700 -0.021 0.000 2.504 361 N HA 0.785 5.524 4.740 -0.001 0.000 0.268 361 N C -2.088 173.405 175.510 -0.030 0.000 1.184 361 N CA 0.160 53.198 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 1.656 124.460 122.820 -0.026 0.000 2.586 362 A HA 0.544 4.864 4.320 -0.001 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 -0.001 0.000 0.265 363 N C -1.073 174.417 175.510 -0.034 0.000 0.975 363 N CA -0.059 52.977 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 -0.001 0.000 0.310 364 I C -0.471 175.574 176.117 -0.121 0.000 1.087 364 I CA -1.045 60.196 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 2.483 122.909 120.500 -0.124 0.000 2.574 365 R HA 0.534 4.873 4.340 -0.001 0.000 0.288 365 R C -1.815 174.393 176.300 -0.153 0.000 1.004 365 R CA -0.774 55.294 56.100 -0.054 0.000 0.895 365 R CB 0.836 31.211 30.300 0.125 0.000 1.191 365 R HN 0.554 nan 8.270 nan 0.000 0.444 366 Y N 1.073 121.392 120.300 0.032 0.000 2.397 366 Y HA 0.349 4.899 4.550 0.000 0.000 0.335 366 Y C 0.462 176.266 175.900 -0.161 0.000 1.213 366 Y CA -0.182 57.852 58.100 -0.110 0.000 1.391 366 Y CB 1.400 39.755 38.460 -0.176 0.000 1.293 366 Y HN 0.356 nan 8.280 nan 0.000 0.557 367 V N 4.107 123.869 119.914 -0.252 0.000 2.655 367 V HA 0.324 4.444 4.120 -0.001 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 5.098 4.740 -0.001 0.000 0.277 368 N C 0.434 175.811 175.510 -0.222 0.000 1.126 368 N CA 0.948 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 0.323 4.672 4.350 -0.001 0.000 0.261 369 T C 0.952 175.590 174.700 -0.104 0.000 0.984 369 T CA 0.384 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 1.240 109.936 108.800 -0.173 0.000 2.679 370 G HA2 0.207 4.166 3.960 -0.001 0.000 0.158 370 G HA3 0.207 4.166 3.960 -0.001 0.000 0.158 370 G C 1.076 175.912 174.900 -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 -3.903 110.604 114.554 -0.079 0.000 3.041 371 T HA 0.633 4.983 4.350 -0.001 0.000 0.276 371 T C 0.347 175.053 174.700 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 69.226 68.868 0.047 0.000 1.175 371 T HN 0.984 nan 8.240 nan 0.000 0.529 372 A N 2.294 125.115 122.820 0.001 0.000 2.384 372 A HA 0.951 5.271 4.320 -0.001 0.000 0.312 372 A C -3.083 174.540 177.584 0.065 0.000 1.113 372 A CA -2.108 49.995 52.037 0.110 0.000 0.779 372 A CB 1.741 20.895 19.000 0.257 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 -0.493 62.703 63.100 0.161 0.000 0.897 373 P CB 1.579 33.375 31.700 0.160 0.000 1.166 374 I N 1.668 122.314 120.570 0.125 0.000 2.404 374 I HA 0.252 4.421 4.170 -0.001 0.000 0.293 374 I C 0.481 176.708 176.117 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 4.367 124.751 120.300 0.139 0.000 2.462 375 Y HA 0.054 4.603 4.550 -0.001 0.000 0.261 375 Y C 1.302 177.244 175.900 0.071 0.000 1.146 375 Y CA -0.156 58.005 58.100 0.102 0.000 1.283 375 Y CB -0.002 38.523 38.460 0.108 0.000 1.090 375 Y HN 0.677 nan 8.280 nan 0.000 0.526 376 N N -2.069 116.736 118.700 0.176 0.000 2.946 376 N HA 0.037 4.777 4.740 -0.001 0.000 0.245 376 N C -0.460 175.056 175.510 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 2.869 122.795 119.914 0.020 0.000 2.458 377 V HA 0.076 4.195 4.120 -0.001 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 -0.630 31.203 31.823 0.016 0.000 0.960 377 V HN 0.213 nan 8.190 nan 0.000 0.476 378 L N 8.409 129.476 121.223 -0.259 0.000 2.468 378 L HA 0.460 4.800 4.340 -0.001 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 0.423 nan 8.230 nan 0.000 0.473 379 P HA 0.157 nan 4.420 nan 0.000 0.274 379 P C -0.930 176.325 177.300 -0.074 0.000 1.237 379 P CA -0.284 62.736 63.100 -0.134 0.000 0.793 379 P CB 0.364 32.014 31.700 -0.083 0.000 0.977 380 T N 0.493 115.060 114.554 0.021 0.000 3.477 380 T HA 0.189 4.539 4.350 -0.001 0.000 0.347 380 T C 0.252 174.996 174.700 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 2.633 117.256 114.554 0.114 0.000 2.869 381 T HA 0.391 4.741 4.350 -0.001 0.000 0.295 381 T C 0.312 175.056 174.700 0.072 0.000 0.987 381 T CA -0.665 61.499 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 5.482 121.214 115.700 0.053 0.000 2.449 382 S HA 0.521 4.990 4.470 -0.001 0.000 0.310 382 S C -0.411 174.206 174.600 0.028 0.000 1.096 382 S CA -1.015 57.207 58.200 0.037 0.000 1.095 382 S CB 1.041 64.261 63.200 0.033 0.000 1.007 382 S HN 0.807 nan 8.310 nan 0.000 0.474 383 L N 4.469 125.704 121.223 0.020 0.000 2.281 383 L HA 0.578 4.918 4.340 -0.001 0.000 0.285 383 L C -1.071 175.805 176.870 0.011 0.000 1.074 383 L CA -0.449 54.398 54.840 0.012 0.000 0.817 383 L CB 0.648 42.710 42.059 0.005 0.000 1.168 383 L HN 0.638 nan 8.230 nan 0.000 0.434 384 V N 5.340 125.260 119.914 0.010 0.000 2.919 384 V HA 0.481 4.601 4.120 -0.001 0.000 0.316 384 V C -0.627 175.469 176.094 0.004 0.000 1.077 384 V CA -0.821 61.484 62.300 0.008 0.000 0.977 384 V CB 2.099 33.926 31.823 0.008 0.000 1.039 384 V HN 0.600 nan 8.190 nan 0.000 0.441 385 L N 3.117 124.342 121.223 0.004 0.000 2.415 385 L HA 0.891 5.231 4.340 -0.001 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 4.515 113.312 108.800 -0.006 0.000 2.578 386 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.232 386 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.232 386 G C 0.386 175.278 174.900 -0.012 0.000 1.176 386 G CA 0.124 45.217 45.100 -0.011 0.000 0.968 386 G HN 0.610 nan 8.290 nan 0.000 0.583 387 K N 1.214 121.605 120.400 -0.014 0.000 2.354 387 K HA 0.214 4.534 4.320 -0.001 0.000 0.194 387 K C 1.267 177.860 176.600 -0.012 0.000 1.038 387 K CA 1.117 57.395 56.287 -0.016 0.000 1.052 387 K CB 0.262 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 4.658 4.740 -0.001 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 -0.001 0.000 0.255 389 Q C -0.334 175.671 176.000 0.009 0.000 1.205 389 Q CA 0.328 56.135 55.803 0.007 0.000 0.902 389 Q CB 0.008 28.752 28.738 0.010 0.000 1.433 389 Q HN 0.423 nan 8.270 nan 0.000 0.471 390 T N -0.357 114.204 114.554 0.011 0.000 2.814 390 T HA 0.260 4.610 4.350 -0.001 0.000 0.297 390 T C 0.922 175.631 174.700 0.016 0.000 0.956 390 T CA -0.556 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 1.913 123.145 121.223 0.015 0.000 2.477 391 L HA 0.516 4.855 4.340 -0.001 0.000 0.220 391 L C 1.247 178.127 176.870 0.017 0.000 1.106 391 L CA 0.176 55.026 54.840 0.018 0.000 0.851 391 L CB -0.383 41.685 42.059 0.015 0.000 0.994 391 L HN 1.031 nan 8.230 nan 0.000 0.462 392 A N -0.538 122.292 122.820 0.016 0.000 2.441 392 A HA 0.485 4.805 4.320 -0.001 0.000 0.295 392 A C -0.846 176.750 177.584 0.019 0.000 0.992 392 A CA -0.170 51.877 52.037 0.017 0.000 0.603 392 A CB 0.412 19.421 19.000 0.015 0.000 1.385 392 A HN -0.029 nan 8.150 nan 0.000 0.470 393 T N 0.138 114.706 114.554 0.022 0.000 3.038 393 T HA 0.591 4.940 4.350 -0.001 0.000 0.344 393 T C -0.262 174.459 174.700 0.034 0.000 1.054 393 T CA -0.055 62.062 62.100 0.028 0.000 1.092 393 T CB -0.384 68.500 68.868 0.027 0.000 1.031 393 T HN 1.470 nan 8.240 nan 0.000 0.482 394 I N 0.733 121.328 120.570 0.042 0.000 2.416 394 I HA 0.557 4.726 4.170 -0.001 0.000 0.288 394 I C 0.188 176.355 176.117 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 0.661 nan 8.210 nan 0.000 0.516 395 K N 5.753 126.193 120.400 0.067 0.000 3.200 395 K HA 0.485 4.804 4.320 -0.001 0.000 0.179 395 K C -0.447 176.167 176.600 0.023 0.000 1.153 395 K CA -0.425 55.889 56.287 0.044 0.000 0.836 395 K CB 0.940 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 2.609 396 A HA -0.000 4.319 4.320 -0.001 0.000 0.232 396 A C -0.209 177.364 177.584 -0.019 0.000 1.041 396 A CA 0.441 52.487 52.037 0.015 0.000 0.753 396 A CB -0.011 19.005 19.000 0.026 0.000 0.966 396 A HN 0.645 nan 8.150 nan 0.000 0.510 397 K N 1.248 121.644 120.400 -0.005 0.000 2.611 397 K HA 0.055 4.375 4.320 -0.001 0.000 0.280 397 K C 0.061 176.649 176.600 -0.021 0.000 0.964 397 K CA 0.831 57.114 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 0.707 nan 8.250 nan 0.000 0.501 398 E N 2.011 122.203 120.200 -0.013 0.000 2.319 398 E HA 0.182 4.531 4.350 -0.001 0.000 0.268 398 E C 0.211 176.812 176.600 0.002 0.000 1.050 398 E CA -0.172 56.220 56.400 -0.013 0.000 0.878 398 E CB 0.537 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 1.110 119.815 118.700 0.008 0.000 2.932 399 N HA -0.345 4.395 4.740 -0.001 0.000 0.227 399 N C 1.238 176.763 175.510 0.025 0.000 0.854 399 N CA 1.605 54.669 53.050 0.023 0.000 1.064 399 N CB -0.619 37.882 38.487 0.023 0.000 1.029 399 N HN 0.668 nan 8.380 nan 0.000 0.619 400 Q N 0.827 120.637 119.800 0.017 0.000 2.197 400 Q HA -0.139 4.201 4.340 -0.001 0.000 0.207 400 Q C 0.557 176.581 176.000 0.040 0.000 0.984 400 Q CA 1.428 57.245 55.803 0.024 0.000 0.869 400 Q CB 0.049 28.798 28.738 0.017 0.000 0.906 400 Q HN 0.562 nan 8.270 nan 0.000 0.426 401 L N -3.036 118.212 121.223 0.042 0.000 2.334 401 L HA 0.521 4.861 4.340 -0.001 0.000 0.273 401 L C 0.019 176.935 176.870 0.078 0.000 1.013 401 L CA -0.253 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 4.704 4.470 -0.001 0.000 0.232 402 S C 0.419 175.061 174.600 0.071 0.000 1.016 402 S CA -0.227 58.022 58.200 0.081 0.000 0.976 402 S CB -0.034 63.208 63.200 0.070 0.000 0.921 402 S HN 0.795 nan 8.310 nan 0.000 0.516 403 Q N 1.021 120.872 119.800 0.084 0.000 2.524 403 Q HA 0.328 4.668 4.340 -0.001 0.000 0.246 403 Q C -0.585 175.419 176.000 0.007 0.000 1.063 403 Q CA 0.542 56.369 55.803 0.040 0.000 0.945 403 Q CB 0.237 29.001 28.738 0.044 0.000 1.292 403 Q HN 0.199 nan 8.270 nan 0.000 0.518 404 I N 0.921 121.435 120.570 -0.094 0.000 2.441 404 I HA 0.173 4.343 4.170 -0.001 0.000 0.295 404 I C -0.718 175.329 176.117 -0.117 0.000 0.994 404 I CA -0.551 60.614 61.300 -0.225 0.000 1.144 404 I CB 1.376 39.112 38.000 -0.440 0.000 1.314 404 I HN 0.399 nan 8.210 nan 0.000 0.445 405 L N 6.790 127.953 121.223 -0.100 0.000 2.512 405 L HA 0.639 4.979 4.340 -0.001 0.000 0.247 405 L C 0.594 177.407 176.870 -0.095 0.000 1.204 405 L CA -0.178 54.633 54.840 -0.047 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 3.948 126.713 122.820 -0.092 0.000 2.366 406 A HA 0.524 4.844 4.320 -0.001 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 -0.532 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 -0.179 62.892 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 0.894 119.571 118.700 -0.040 0.000 2.759 408 N HA -0.261 4.479 4.740 -0.001 0.000 0.277 408 N C -0.458 175.070 175.510 0.030 0.000 0.982 408 N CA 1.161 54.207 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 0.573 119.275 118.700 0.003 0.000 2.697 409 N HA 0.119 4.858 4.740 -0.001 0.000 0.271 409 N C -1.386 174.162 175.510 0.064 0.000 1.149 409 N CA -0.462 52.636 53.050 0.080 0.000 0.939 409 N CB 0.461 38.962 38.487 0.022 0.000 1.534 409 N HN 0.017 nan 8.380 nan 0.000 0.556 410 Y N 2.916 123.189 120.300 -0.045 0.000 2.717 410 Y HA -0.019 4.531 4.550 -0.001 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 0.108 38.547 38.460 -0.035 0.000 1.268 410 Y HN 0.587 nan 8.280 nan 0.000 0.561 411 Y N 5.981 126.310 120.300 0.048 0.000 1.974 411 Y HA -0.152 4.398 4.550 -0.001 0.000 0.255 411 Y C -1.107 174.829 175.900 0.059 0.000 1.125 411 Y CA 0.860 58.986 58.100 0.044 0.000 1.085 411 Y CB -1.518 37.009 38.460 0.111 0.000 0.957 411 Y HN 0.412 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 0.407 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 4.050 119.618 115.700 -0.220 0.000 4.273 413 S HA -0.151 4.318 4.470 -0.001 0.000 0.512 413 S C 1.650 176.199 174.600 -0.086 0.000 1.063 413 S CA 0.158 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 2.786 123.135 120.400 -0.084 0.000 2.304 414 K HA -0.225 4.094 4.320 -0.001 0.000 0.204 414 K C 1.112 177.652 176.600 -0.100 0.000 1.044 414 K CA 1.858 58.065 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 -0.064 118.587 118.700 -0.081 0.000 2.378 415 N HA 0.125 4.864 4.740 -0.001 0.000 0.243 415 N C 0.217 175.691 175.510 -0.060 0.000 1.137 415 N CA -0.076 52.935 53.050 -0.066 0.000 0.862 415 N CB 0.143 38.595 38.487 -0.057 0.000 1.116 415 N HN -0.002 nan 8.380 nan 0.000 0.499 416 L N -1.715 119.470 121.223 -0.064 0.000 2.218 416 L HA 0.763 5.103 4.340 -0.001 0.000 0.243 416 L C -0.703 176.142 176.870 -0.041 0.000 1.132 416 L CA -1.891 52.916 54.840 -0.055 0.000 1.052 416 L CB 0.893 42.907 42.059 -0.075 0.000 1.599 416 L HN 0.035 nan 8.230 nan 0.000 0.468 417 A N 0.708 123.511 122.820 -0.029 0.000 2.260 417 A HA 0.654 4.974 4.320 -0.001 0.000 0.312 417 A C -2.451 175.135 177.584 0.003 0.000 1.321 417 A CA -1.256 50.774 52.037 -0.012 0.000 0.928 417 A CB -0.333 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 0.052 177.372 177.300 0.033 0.000 1.193 418 P CA 0.124 63.237 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 1.826 122.433 120.570 0.062 0.000 2.872 419 I HA 0.085 4.255 4.170 -0.001 0.000 0.291 419 I C 0.581 176.703 176.117 0.009 0.000 1.216 419 I CA 0.409 61.743 61.300 0.057 0.000 1.424 419 I CB 0.426 38.473 38.000 0.079 0.000 1.351 419 I HN 0.362 nan 8.210 nan 0.000 0.592 420 A N 7.673 130.500 122.820 0.011 0.000 2.318 420 A HA 0.602 4.921 4.320 -0.001 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 1.529 122.743 121.223 -0.015 0.000 2.483 421 L HA 0.002 4.342 4.340 -0.001 0.000 0.277 421 L C 0.493 177.362 176.870 -0.000 0.000 1.248 421 L CA -0.463 54.372 54.840 -0.010 0.000 0.825 421 L CB 0.090 42.139 42.059 -0.016 0.000 1.096 421 L HN 0.744 nan 8.230 nan 0.000 0.512 422 N N 2.016 120.719 118.700 0.005 0.000 3.054 422 N HA -0.195 4.545 4.740 -0.001 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 0.795 123.620 122.820 0.008 0.000 2.502 423 A HA 0.181 4.501 4.320 -0.001 0.000 0.253 423 A C 0.202 177.792 177.584 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 -0.816 114.890 115.700 0.011 0.000 2.684 429 S HA 0.317 4.786 4.470 -0.001 0.000 0.268 429 S C 0.240 174.846 174.600 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 1.148 115.708 114.554 0.011 0.000 3.009 430 T HA 0.683 5.033 4.350 -0.001 0.000 0.346 430 T C -2.710 171.998 174.700 0.013 0.000 1.092 430 T CA -1.303 60.804 62.100 0.012 0.000 1.080 430 T CB 1.388 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 -0.387 176.923 177.300 0.016 0.000 1.377 431 P CA -0.556 62.552 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 -0.715 119.866 120.570 0.018 0.000 2.390 432 I HA 0.208 4.378 4.170 -0.001 0.000 0.283 432 I C -0.242 175.894 176.117 0.031 0.000 1.016 432 I CA -0.477 60.836 61.300 0.022 0.000 1.151 432 I CB 1.134 39.145 38.000 0.018 0.000 1.293 432 I HN 0.025 nan 8.210 nan 0.000 0.458 433 T N 7.323 121.897 114.554 0.033 0.000 2.884 433 T HA 0.471 4.821 4.350 -0.001 0.000 0.298 433 T C -0.250 174.484 174.700 0.057 0.000 0.998 433 T CA -0.082 62.043 62.100 0.042 0.000 1.124 433 T CB 0.871 69.760 68.868 0.035 0.000 0.931 433 T HN 0.551 nan 8.240 nan 0.000 0.531 434 M N 4.284 123.931 119.600 0.078 0.000 2.221 434 M HA 0.285 4.764 4.480 -0.001 0.000 0.259 434 M C -1.024 175.357 176.300 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 33.805 32.600 0.144 0.000 1.939 434 M HN 0.718 nan 8.290 nan 0.000 0.477 435 N N 2.518 121.293 118.700 0.126 0.000 2.408 435 N HA 0.127 4.866 4.740 -0.001 0.000 0.260 435 N C 0.472 176.108 175.510 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 0.636 120.973 120.300 0.061 0.000 2.102 436 Y HA -0.304 4.246 4.550 -0.001 0.000 0.280 436 Y C 1.440 177.425 175.900 0.142 0.000 1.178 436 Y CA 2.200 60.344 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 -0.727 118.061 118.700 0.146 0.000 2.104 437 N HA -0.233 4.507 4.740 -0.001 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 0.468 120.321 119.800 0.087 0.000 1.990 438 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 438 Q C 1.858 177.924 176.000 0.110 0.000 0.980 438 Q CA 1.126 56.979 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 1.535 121.489 119.950 0.007 0.000 2.225 439 F HA -0.259 4.267 4.527 -0.001 0.000 0.302 439 F C 1.815 177.627 175.800 0.020 0.000 1.068 439 F CA 0.892 58.913 58.000 0.036 0.000 1.327 439 F CB -0.084 38.943 39.000 0.045 0.000 1.043 439 F HN 0.058 nan 8.300 nan 0.000 0.506 440 L N 0.623 121.923 121.223 0.127 0.000 2.023 440 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 440 L C 2.297 179.140 176.870 -0.045 0.000 1.073 440 L CA 1.897 56.729 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 -0.610 119.572 120.200 -0.031 0.000 2.049 441 E HA -0.302 4.047 4.350 -0.001 0.000 0.198 441 E C 2.144 178.718 176.600 -0.043 0.000 1.007 441 E CA 1.615 57.993 56.400 -0.037 0.000 0.809 441 E CB -0.481 29.209 29.700 -0.017 0.000 0.749 441 E HN 0.375 nan 8.360 nan 0.000 0.450 442 L N 1.777 122.984 121.223 -0.027 0.000 2.034 442 L HA -0.296 4.044 4.340 -0.001 0.000 0.217 442 L C 2.255 179.155 176.870 0.050 0.000 1.077 442 L CA 2.184 57.030 54.840 0.010 0.000 0.769 442 L CB -0.514 41.524 42.059 -0.036 0.000 0.890 442 L HN 0.146 nan 8.230 nan 0.000 0.435 443 E N -0.725 119.452 120.200 -0.039 0.000 2.106 443 E HA -0.289 4.061 4.350 -0.001 0.000 0.192 443 E C 2.251 178.644 176.600 -0.345 0.000 0.984 443 E CA 1.186 57.308 56.400 -0.463 0.000 0.806 443 E CB -0.192 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 -0.226 120.056 120.400 -0.196 0.000 2.280 444 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 444 K C 1.646 178.165 176.600 -0.135 0.000 1.047 444 K CA 1.752 57.944 56.287 -0.159 0.000 0.942 444 K CB 0.074 32.510 32.500 -0.107 0.000 0.739 444 K HN 0.278 nan 8.250 nan 0.000 0.457 445 T N -4.049 110.443 114.554 -0.103 0.000 2.966 445 T HA 0.180 4.530 4.350 -0.001 0.000 0.254 445 T C 0.165 174.837 174.700 -0.047 0.000 0.961 445 T CA -0.340 61.715 62.100 -0.075 0.000 0.915 445 T CB 0.154 68.993 68.868 -0.049 0.000 1.186 445 T HN 0.150 nan 8.240 nan 0.000 0.505 446 K N 1.881 122.275 120.400 -0.009 0.000 3.035 446 K HA -0.207 4.112 4.320 -0.001 0.000 0.262 446 K C -0.300 176.339 176.600 0.066 0.000 1.024 446 K CA 1.057 57.400 56.287 0.093 0.000 0.748 446 K CB -1.675 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 0.695 5.035 4.340 -0.001 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 1.124 122.350 121.223 0.005 0.000 2.279 448 L HA 0.742 5.081 4.340 -0.001 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 2.245 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 0.760 121.260 120.500 -0.000 0.000 2.740 449 R HA 0.730 5.070 4.340 -0.001 0.000 0.282 449 R C -1.758 174.547 176.300 0.007 0.000 0.969 449 R CA -0.650 55.450 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 3.567 124.797 121.223 0.011 0.000 2.377 450 L HA 0.386 4.726 4.340 -0.001 0.000 0.270 450 L C -1.297 175.594 176.870 0.034 0.000 0.991 450 L CA -0.814 54.039 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 1.390 121.813 120.400 0.038 0.000 2.168 451 D HA 0.566 5.205 4.640 -0.001 0.000 0.246 451 D C -0.438 175.902 176.300 0.065 0.000 1.050 451 D CA 0.091 54.120 54.000 0.048 0.000 0.857 451 D CB 2.096 42.919 40.800 0.038 0.000 1.169 451 D HN 0.274 nan 8.370 nan 0.000 0.453 452 T N 1.143 115.745 114.554 0.080 0.000 2.861 452 T HA 0.370 4.719 4.350 -0.001 0.000 0.287 452 T C -0.318 174.443 174.700 0.103 0.000 1.003 452 T CA -1.002 61.158 62.100 0.100 0.000 0.977 452 T CB 1.374 70.315 68.868 0.121 0.000 0.996 452 T HN 0.375 nan 8.240 nan 0.000 0.448 453 D N 1.693 122.155 120.400 0.103 0.000 2.289 453 D HA 0.075 4.715 4.640 -0.001 0.000 0.266 453 D C 0.629 177.015 176.300 0.143 0.000 1.243 453 D CA -0.164 53.893 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 -1.442 118.396 119.800 0.064 0.000 2.140 454 Q HA 0.197 4.537 4.340 -0.001 0.000 0.227 454 Q C -0.237 175.591 176.000 -0.287 0.000 0.798 454 Q CA -0.256 55.464 55.803 -0.137 0.000 0.987 454 Q CB 1.548 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 4.188 4.120 -0.001 0.000 0.263 455 V C -0.860 175.443 176.094 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 31.190 31.823 0.085 0.000 1.054 455 V HN 0.143 nan 8.190 nan 0.000 0.477 456 Y N 4.522 124.868 120.300 0.076 0.000 2.496 456 Y HA 0.619 5.168 4.550 -0.002 0.000 0.331 456 Y C 1.286 177.297 175.900 0.186 0.000 1.140 456 Y CA -1.020 57.128 58.100 0.079 0.000 1.166 456 Y CB 1.544 40.008 38.460 0.007 0.000 1.249 456 Y HN 0.669 nan 8.280 nan 0.000 0.479 457 G N 0.979 109.976 108.800 0.328 0.000 2.744 457 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.257 457 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.257 457 G C -0.342 174.740 174.900 0.304 0.000 1.244 457 G CA -0.579 44.671 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 -0.001 0.000 0.231 458 N C -0.001 175.524 175.510 0.025 0.000 1.330 458 N CA -0.066 53.009 53.050 0.043 0.000 0.898 458 N CB 0.562 39.041 38.487 -0.014 0.000 1.151 458 N HN 0.281 nan 8.380 nan 0.000 0.472 459 I N 0.104 120.555 120.570 -0.198 0.000 2.607 459 I HA 0.376 4.545 4.170 -0.001 0.000 0.305 459 I C -0.100 175.869 176.117 -0.247 0.000 0.995 459 I CA -0.937 60.203 61.300 -0.267 0.000 1.148 459 I CB 1.658 39.237 38.000 -0.701 0.000 1.323 459 I HN 0.443 nan 8.210 nan 0.000 0.461 460 A N 3.641 126.315 122.820 -0.244 0.000 2.252 460 A HA 0.589 4.908 4.320 -0.001 0.000 0.309 460 A C -0.168 177.322 177.584 -0.158 0.000 1.285 460 A CA -0.239 51.598 52.037 -0.334 0.000 0.900 460 A CB 0.744 19.306 19.000 -0.730 0.000 1.157 460 A HN 0.716 nan 8.150 nan 0.000 0.536 461 T N 1.071 115.544 114.554 -0.135 0.000 2.927 461 T HA 0.546 4.896 4.350 -0.001 0.000 0.286 461 T C -0.283 174.464 174.700 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 1.649 121.948 120.300 -0.002 0.000 2.262 462 Y HA 0.493 5.043 4.550 -0.000 0.000 0.368 462 Y C 0.523 176.443 175.900 0.032 0.000 1.352 462 Y CA -0.433 57.684 58.100 0.029 0.000 1.760 462 Y CB 0.544 39.029 38.460 0.042 0.000 1.627 462 Y HN 0.755 nan 8.280 nan 0.000 0.606 463 N N 1.240 119.609 118.700 -0.552 0.000 3.304 463 N HA 0.027 4.766 4.740 -0.001 0.000 0.187 463 N C 0.168 175.586 175.510 -0.155 0.000 1.482 463 N CA -0.014 52.910 53.050 -0.209 0.000 0.785 463 N CB -0.716 37.698 38.487 -0.121 0.000 1.619 463 N HN 0.589 nan 8.380 nan 0.000 0.624 464 F N 0.045 119.824 119.950 -0.286 0.000 2.079 464 F HA -0.338 4.187 4.527 -0.002 0.000 0.296 464 F C 1.551 177.296 175.800 -0.092 0.000 1.084 464 F CA 1.018 58.975 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 0.248 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 -0.001 0.000 0.225 465 E C 1.179 177.689 176.600 -0.149 0.000 1.063 465 E CA 2.365 58.574 56.400 -0.318 0.000 0.906 465 E CB -0.868 28.694 29.700 -0.231 0.000 0.795 465 E HN 0.775 nan 8.360 nan 0.000 0.479 466 N N -1.405 117.231 118.700 -0.107 0.000 2.351 466 N HA 0.226 4.966 4.740 -0.001 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 1.010 109.708 108.800 -0.171 0.000 2.357 467 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.282 467 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.282 467 G C -0.286 174.497 174.900 -0.195 0.000 0.910 467 G CA 0.443 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 -0.481 119.863 120.500 -0.261 0.000 2.803 468 R HA 0.616 4.955 4.340 -0.001 0.000 0.276 468 R C -0.416 175.837 176.300 -0.078 0.000 0.978 468 R CA -0.921 55.116 56.100 -0.105 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 4.453 124.374 119.914 0.013 0.000 2.334 469 V HA 0.380 4.499 4.120 -0.001 0.000 0.267 469 V C 0.189 176.268 176.094 -0.024 0.000 1.040 469 V CA -0.330 61.993 62.300 0.038 0.000 0.866 469 V CB 0.838 32.714 31.823 0.089 0.000 1.019 469 V HN 0.661 nan 8.190 nan 0.000 0.468 470 R N 3.563 124.029 120.500 -0.057 0.000 2.832 470 R HA 0.744 5.084 4.340 -0.001 0.000 0.271 470 R C -1.384 174.831 176.300 -0.142 0.000 0.996 470 R CA -0.662 55.388 56.100 -0.083 0.000 0.977 470 R CB 2.194 32.456 30.300 -0.064 0.000 1.168 470 R HN 0.434 nan 8.270 nan 0.000 0.482 471 V N 3.060 122.891 119.914 -0.139 0.000 2.288 471 V HA 0.113 4.232 4.120 -0.001 0.000 0.266 471 V C -0.470 175.556 176.094 -0.114 0.000 1.048 471 V CA -0.643 61.559 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 -0.001 0.000 0.255 472 D C 1.622 177.857 176.300 -0.107 0.000 1.237 472 D CA 0.328 54.257 54.000 -0.119 0.000 0.883 472 D CB 1.513 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 0.362 114.870 114.554 -0.076 0.000 3.025 473 T HA -0.034 4.316 4.350 -0.001 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 -0.128 68.717 68.868 -0.039 0.000 0.884 473 T HN 0.375 nan 8.240 nan 0.000 0.522 474 G N 0.187 108.932 108.800 -0.091 0.000 2.777 474 G HA2 0.284 4.244 3.960 -0.001 0.000 0.211 474 G HA3 0.284 4.244 3.960 -0.001 0.000 0.211 474 G C 0.333 175.157 174.900 -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 0.655 116.259 115.700 -0.159 0.000 2.733 475 S HA 0.394 4.863 4.470 -0.001 0.000 0.307 475 S C -1.057 173.397 174.600 -0.243 0.000 1.127 475 S CA -0.830 57.242 58.200 -0.213 0.000 1.097 475 S CB 1.426 64.457 63.200 -0.280 0.000 1.003 475 S HN 0.304 nan 8.310 nan 0.000 0.477 476 N N 1.492 120.081 118.700 -0.185 0.000 2.321 476 N HA 0.241 4.980 4.740 -0.001 0.000 0.299 476 N C 0.463 175.903 175.510 -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 39.355 38.487 -0.014 0.000 1.269 476 N HN 0.572 nan 8.380 nan 0.000 0.486 477 W N 1.931 123.237 121.300 0.009 0.000 2.290 477 W HA -0.193 4.467 4.660 -0.001 0.000 0.311 477 W C 2.252 178.744 176.519 -0.045 0.000 1.238 477 W CA 0.973 58.314 57.345 -0.007 0.000 1.255 477 W CB -0.666 28.786 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 4.229 4.470 -0.001 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 -0.001 0.000 0.193 479 E C 0.107 176.708 176.600 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 2.724 122.634 119.914 -0.006 0.000 2.154 480 V HA 0.178 4.298 4.120 -0.001 0.000 0.265 480 V C 0.334 176.512 176.094 0.141 0.000 1.293 480 V CA 0.269 62.578 62.300 0.015 0.000 1.205 480 V CB 0.516 32.296 31.823 -0.072 0.000 1.306 480 V HN 0.242 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 -0.001 0.000 0.253 481 L C -1.277 175.658 176.870 0.107 0.000 1.071 481 L CA 0.427 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 64.395 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 -0.490 119.327 119.800 0.029 0.000 2.062 483 Q HA -0.198 4.142 4.340 -0.001 0.000 0.209 483 Q C 2.150 178.150 176.000 0.001 0.000 0.996 483 Q CA 1.561 57.374 55.803 0.017 0.000 0.859 483 Q CB -1.615 27.137 28.738 0.023 0.000 0.920 483 Q HN 0.283 nan 8.270 nan 0.000 0.415 484 I N 1.404 121.969 120.570 -0.009 0.000 2.113 484 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 484 I C 2.366 178.426 176.117 -0.094 0.000 1.064 484 I CA 1.686 62.936 61.300 -0.082 0.000 1.320 484 I CB -0.714 37.174 38.000 -0.187 0.000 1.028 484 I HN 0.298 nan 8.210 nan 0.000 0.406 485 Q N -0.233 119.535 119.800 -0.053 0.000 2.369 485 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 485 Q C 1.314 177.315 176.000 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 -0.001 0.000 0.198 486 E C 0.579 177.179 176.600 -0.000 0.000 1.027 486 E CA 0.534 56.938 56.400 0.006 0.000 0.900 486 E CB 1.066 30.771 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 0.236 4.585 4.350 -0.001 0.000 0.262 487 T C 0.031 174.718 174.700 -0.022 0.000 0.966 487 T CA -0.344 61.750 62.100 -0.010 0.000 1.169 487 T CB -0.169 68.697 68.868 -0.003 0.000 1.038 487 T HN 0.009 nan 8.240 nan 0.000 0.541 488 T N -1.638 112.899 114.554 -0.027 0.000 2.665 488 T HA 0.829 5.178 4.350 -0.001 0.000 0.303 488 T C -1.337 173.349 174.700 -0.022 0.000 1.334 488 T CA -0.578 61.498 62.100 -0.040 0.000 1.011 488 T CB 1.371 70.190 68.868 -0.082 0.000 1.573 488 T HN 0.800 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 5.128 4.320 -0.001 0.000 0.320 489 A C -0.125 177.463 177.584 0.007 0.000 1.138 489 A CA -0.853 51.184 52.037 0.001 0.000 0.790 489 A CB 1.126 20.124 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 -0.001 0.000 0.311 490 R C -1.576 174.761 176.300 0.061 0.000 0.983 490 R CA -0.308 55.825 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 5.913 126.532 120.570 0.082 0.000 2.478 491 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 491 I C -0.304 175.898 176.117 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 6.747 127.257 120.570 -0.100 0.000 2.306 492 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 492 I C -0.516 175.470 176.117 -0.218 0.000 1.036 492 I CA -0.234 60.949 61.300 -0.194 0.000 1.221 492 I CB 0.500 38.198 38.000 -0.503 0.000 1.385 492 I HN 0.354 nan 8.210 nan 0.000 0.472 493 F N 7.823 127.504 119.950 -0.450 0.000 2.538 493 F HA 0.528 5.055 4.527 -0.001 0.000 0.325 493 F C -0.130 175.429 175.800 -0.401 0.000 1.066 493 F CA -0.995 56.591 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 2.702 120.644 118.700 -1.264 0.000 2.752 494 N HA 0.261 5.001 4.740 -0.001 0.000 0.260 494 N C -0.167 174.713 175.510 -1.050 0.000 1.562 494 N CA -0.217 52.313 53.050 -0.867 0.000 0.788 494 N CB 0.653 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 1.278 109.187 108.800 -1.486 0.000 2.742 495 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.204 495 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.204 495 G C 1.155 176.078 174.900 0.039 0.000 1.126 495 G CA -0.069 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 4.308 4.320 -0.001 0.000 0.205 496 K C 0.304 176.947 176.600 0.071 0.000 1.046 496 K CA 1.342 57.728 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 -2.572 117.820 120.400 -0.013 0.000 3.734 497 D HA 0.106 4.746 4.640 -0.001 0.000 0.350 497 D C -0.111 176.130 176.300 -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 0.569 121.723 121.223 -0.116 0.000 2.693 498 L HA 0.267 4.607 4.340 -0.001 0.000 0.235 498 L C -0.190 176.605 176.870 -0.125 0.000 1.127 498 L CA 0.239 54.985 54.840 -0.156 0.000 0.914 498 L CB -1.176 40.732 42.059 -0.252 0.000 1.193 498 L HN 0.086 nan 8.230 nan 0.000 0.502 499 N N 1.176 119.812 118.700 -0.107 0.000 2.408 499 N HA 0.237 4.977 4.740 -0.001 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 1.965 123.097 121.223 -0.151 0.000 2.700 500 L HA -0.019 4.321 4.340 -0.001 0.000 0.276 500 L C -0.197 176.597 176.870 -0.126 0.000 1.200 500 L CA 0.061 54.791 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 3.766 123.629 119.914 -0.085 0.000 2.427 501 V HA 0.296 4.415 4.120 -0.001 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 0.151 0.000 0.982 501 V HN 0.742 nan 8.190 nan 0.000 0.452 502 E N 4.178 124.420 120.200 0.069 0.000 2.212 502 E HA 0.725 5.074 4.350 -0.001 0.000 0.270 502 E C -1.019 175.642 176.600 0.102 0.000 0.956 502 E CA -0.857 55.589 56.400 0.078 0.000 0.825 502 E CB 1.198 30.908 29.700 0.018 0.000 1.167 502 E HN 0.487 nan 8.360 nan 0.000 0.400 503 R N 2.209 122.768 120.500 0.099 0.000 2.604 503 R HA 0.355 4.695 4.340 -0.001 0.000 0.261 503 R C -1.281 175.017 176.300 -0.004 0.000 1.080 503 R CA -0.673 55.425 56.100 -0.005 0.000 0.917 503 R CB 1.624 31.692 30.300 -0.386 0.000 1.252 503 R HN 0.630 nan 8.270 nan 0.000 0.456 504 R N 1.656 122.134 120.500 -0.038 0.000 2.599 504 R HA 0.589 4.928 4.340 -0.001 0.000 0.295 504 R C -0.288 175.938 176.300 -0.124 0.000 0.963 504 R CA -0.950 55.091 56.100 -0.098 0.000 0.883 504 R CB 1.641 31.816 30.300 -0.207 0.000 1.171 504 R HN 0.285 nan 8.270 nan 0.000 0.450 505 I N 1.451 121.960 120.570 -0.101 0.000 2.525 505 I HA 0.265 4.435 4.170 -0.001 0.000 0.301 505 I C 0.436 176.507 176.117 -0.076 0.000 0.992 505 I CA -0.413 60.823 61.300 -0.106 0.000 1.162 505 I CB 1.877 39.813 38.000 -0.106 0.000 1.332 505 I HN 0.690 nan 8.210 nan 0.000 0.458 506 A N 4.991 127.773 122.820 -0.064 0.000 2.993 506 A HA 0.544 4.863 4.320 -0.001 0.000 0.281 506 A C 0.752 178.320 177.584 -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 17.678 19.000 -0.006 0.000 1.028 506 A HN 0.805 nan 8.150 nan 0.000 0.604 507 A N 1.386 124.188 122.820 -0.029 0.000 2.260 507 A HA 0.669 4.988 4.320 -0.001 0.000 0.278 507 A C 0.570 178.146 177.584 -0.014 0.000 1.269 507 A CA 0.373 52.396 52.037 -0.022 0.000 0.824 507 A CB 0.073 19.060 19.000 -0.021 0.000 1.238 507 A HN 1.851 nan 8.150 nan 0.000 0.507 508 V N -1.887 118.020 119.914 -0.013 0.000 2.962 508 V HA 0.702 4.822 4.120 -0.001 0.000 0.313 508 V C -0.735 175.354 176.094 -0.008 0.000 1.099 508 V CA -1.050 61.245 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 3.077 121.774 118.700 -0.005 0.000 2.314 509 N HA 0.551 5.291 4.740 -0.001 0.000 0.294 509 N C -1.996 173.511 175.510 -0.005 0.000 1.029 509 N CA -1.909 51.138 53.050 -0.005 0.000 0.845 509 N CB 3.095 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 -0.009 nan 4.420 nan 0.000 0.218 510 P C 0.811 178.109 177.300 -0.004 0.000 1.152 510 P CA 0.855 63.951 63.100 -0.006 0.000 0.826 510 P CB 0.430 32.124 31.700 -0.009 0.000 0.790 511 S N -0.489 115.209 115.700 -0.004 0.000 2.507 511 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 511 S C 0.844 175.443 174.600 -0.001 0.000 0.988 511 S CA 0.651 58.849 58.200 -0.003 0.000 0.944 511 S CB -0.711 62.487 63.200 -0.004 0.000 0.762 511 S HN 0.221 nan 8.310 nan 0.000 0.526 512 D N 0.797 121.197 120.400 -0.000 0.000 2.392 512 D HA 0.299 4.939 4.640 -0.001 0.000 0.228 512 D C -1.994 174.308 176.300 0.004 0.000 1.074 512 D CA -2.562 51.439 54.000 0.002 0.000 0.838 512 D CB 1.541 42.343 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 31.840 31.700 0.006 0.000 0.789 514 L N 0.350 121.579 121.223 0.011 0.000 1.991 514 L HA -0.221 4.118 4.340 -0.001 0.000 0.221 514 L C 1.744 178.624 176.870 0.015 0.000 1.079 514 L CA 2.086 56.935 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 -0.857 119.351 120.200 0.012 0.000 2.527 515 E HA -0.084 4.266 4.350 -0.001 0.000 0.204 515 E C 1.407 178.012 176.600 0.008 0.000 1.132 515 E CA 0.929 57.335 56.400 0.011 0.000 0.905 515 E CB -0.405 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 4.374 4.350 -0.001 0.000 0.250 516 T C 1.463 176.170 174.700 0.011 0.000 1.041 516 T CA 0.361 62.465 62.100 0.007 0.000 1.010 516 T CB 0.311 69.183 68.868 0.006 0.000 1.003 516 T HN 0.078 nan 8.240 nan 0.000 0.499 517 T N 2.486 117.049 114.554 0.015 0.000 3.098 517 T HA 0.048 4.398 4.350 -0.001 0.000 0.266 517 T C 0.770 175.482 174.700 0.021 0.000 1.145 517 T CA 0.672 62.784 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 2.008 122.418 120.400 0.017 0.000 2.168 518 K HA 0.280 4.599 4.320 -0.001 0.000 0.258 518 K C -2.823 173.784 176.600 0.012 0.000 1.010 518 K CA -1.872 54.425 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 0.023 nan 4.420 nan 0.000 0.276 519 P C -0.965 176.334 177.300 -0.003 0.000 1.243 519 P CA -0.100 63.003 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 2.679 123.075 120.400 -0.005 0.000 2.525 520 D HA 0.007 4.647 4.640 -0.001 0.000 0.235 520 D C 0.084 176.375 176.300 -0.016 0.000 1.137 520 D CA 0.911 54.905 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 1.666 121.254 119.600 -0.020 0.000 2.456 521 M HA 0.229 4.709 4.480 -0.001 0.000 0.324 521 M C -0.587 175.696 176.300 -0.028 0.000 1.124 521 M CA -0.442 54.842 55.300 -0.027 0.000 0.959 521 M CB 1.958 34.539 32.600 -0.032 0.000 1.692 521 M HN 0.280 nan 8.290 nan 0.000 0.444 522 T N 2.130 116.666 114.554 -0.030 0.000 2.829 522 T HA 0.386 4.736 4.350 -0.001 0.000 0.280 522 T C 0.638 175.321 174.700 -0.028 0.000 0.999 522 T CA -0.924 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 2.437 123.648 121.223 -0.020 0.000 2.051 523 L HA -0.054 4.286 4.340 -0.001 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 -0.833 41.254 42.059 0.046 0.000 0.890 523 L HN 0.946 nan 8.230 nan 0.000 0.433 524 K N -0.406 119.976 120.400 -0.030 0.000 1.965 524 K HA -0.303 4.016 4.320 -0.001 0.000 0.218 524 K C 2.115 178.689 176.600 -0.042 0.000 1.048 524 K CA 1.877 58.140 56.287 -0.040 0.000 0.960 524 K CB -0.453 32.039 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 -0.284 4.065 4.350 -0.001 0.000 0.206 525 E C 1.566 178.134 176.600 -0.053 0.000 1.032 525 E CA 1.967 58.349 56.400 -0.031 0.000 0.832 525 E CB -0.381 29.298 29.700 -0.035 0.000 0.742 525 E HN 0.474 nan 8.360 nan 0.000 0.460 526 A N 0.095 122.877 122.820 -0.062 0.000 1.841 526 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 526 A C 2.076 179.624 177.584 -0.060 0.000 1.199 526 A CA 1.820 53.811 52.037 -0.076 0.000 0.621 526 A CB -1.010 17.957 19.000 -0.055 0.000 0.835 526 A HN 0.321 nan 8.150 nan 0.000 0.445 527 L N -0.117 121.053 121.223 -0.089 0.000 2.556 527 L HA -0.177 4.162 4.340 -0.001 0.000 0.230 527 L C 2.245 179.164 176.870 0.080 0.000 1.163 527 L CA 1.701 56.461 54.840 -0.134 0.000 0.819 527 L CB -0.451 41.191 42.059 -0.694 0.000 0.939 527 L HN 0.394 nan 8.230 nan 0.000 0.452 528 K N -0.364 120.072 120.400 0.060 0.000 2.067 528 K HA 0.047 4.366 4.320 -0.001 0.000 0.203 528 K C 1.968 178.622 176.600 0.091 0.000 1.048 528 K CA 1.416 57.779 56.287 0.127 0.000 0.954 528 K CB -0.036 32.506 32.500 0.069 0.000 0.737 528 K HN 0.372 nan 8.250 nan 0.000 0.444 529 I N -2.037 118.523 120.570 -0.016 0.000 2.585 529 I HA 0.106 4.275 4.170 -0.001 0.000 0.254 529 I C 2.391 178.425 176.117 -0.138 0.000 1.129 529 I CA 0.634 61.883 61.300 -0.086 0.000 1.455 529 I CB -0.479 37.363 38.000 -0.262 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 -0.138 4.181 4.320 -0.001 0.000 0.217 530 A C 1.864 179.026 177.584 -0.703 0.000 1.186 530 A CA 2.129 53.872 52.037 -0.491 0.000 0.624 530 A CB -0.846 17.822 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 -0.001 0.000 0.285 531 F C 1.688 177.645 175.800 0.262 0.000 1.031 531 F CA 0.561 58.650 58.000 0.149 0.000 1.240 531 F CB 0.569 39.612 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 3.806 3.960 -0.001 0.000 0.145 532 G HA3 -0.153 3.806 3.960 -0.001 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 2.547 122.639 119.950 0.237 0.000 2.595 533 F HA 0.362 4.889 4.527 -0.001 0.000 0.359 533 F C 1.172 177.034 175.800 0.103 0.000 1.147 533 F CA 0.584 58.698 58.000 0.189 0.000 1.341 533 F CB 0.579 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 0.996 119.828 118.700 0.220 0.000 2.571 534 N HA 0.310 5.050 4.740 -0.001 0.000 0.273 534 N C -1.649 173.942 175.510 0.136 0.000 1.340 534 N CA -0.941 52.193 53.050 0.141 0.000 0.789 534 N CB 1.561 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 0.184 120.445 120.200 0.102 0.000 2.546 535 E HA 0.272 4.622 4.350 -0.001 0.000 0.227 535 E C -1.758 174.883 176.600 0.069 0.000 1.009 535 E CA -1.513 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 0.170 177.497 177.300 0.045 0.000 1.179 536 P CA 1.240 64.368 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 -2.283 116.446 118.700 0.048 0.000 2.338 537 N HA 0.304 5.044 4.740 -0.001 0.000 0.251 537 N C 0.369 175.907 175.510 0.047 0.000 1.199 537 N CA 0.463 53.539 53.050 0.042 0.000 0.879 537 N CB 0.861 39.370 38.487 0.037 0.000 1.159 537 N HN 0.149 nan 8.380 nan 0.000 0.514 538 G N 1.025 109.858 108.800 0.055 0.000 2.179 538 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.220 538 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.220 538 G C -0.429 174.513 174.900 0.070 0.000 0.990 538 G CA -0.568 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 0.358 119.107 118.700 0.082 0.000 2.446 539 N HA 0.476 5.216 4.740 -0.001 0.000 0.265 539 N C -0.412 175.183 175.510 0.142 0.000 0.975 539 N CA -0.822 52.291 53.050 0.105 0.000 0.928 539 N CB 1.883 40.429 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 4.321 4.340 -0.001 0.000 0.281 540 L C 0.369 177.449 176.870 0.350 0.000 1.212 540 L CA 0.573 55.551 54.840 0.230 0.000 1.082 540 L CB -0.923 41.250 42.059 0.191 0.000 1.362 540 L HN 0.565 nan 8.230 nan 0.000 0.451 541 Q N 2.973 122.960 119.800 0.312 0.000 2.385 541 Q HA 0.391 4.730 4.340 -0.001 0.000 0.262 541 Q C -1.397 174.696 176.000 0.154 0.000 1.050 541 Q CA -0.920 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 -0.001 0.000 0.325 542 Y C -0.619 175.181 175.900 -0.166 0.000 0.989 542 Y CA -0.419 57.338 58.100 -0.573 0.000 1.284 542 Y CB 0.877 38.597 38.460 -1.233 0.000 1.104 542 Y HN 0.949 nan 8.280 nan 0.000 0.481 543 Q N 3.871 123.340 119.800 -0.553 0.000 2.426 543 Q HA -0.327 4.013 4.340 -0.001 0.000 0.254 543 Q C 1.038 176.956 176.000 -0.137 0.000 1.017 543 Q CA 1.420 56.996 55.803 -0.378 0.000 1.083 543 Q CB -1.350 27.061 28.738 -0.544 0.000 1.552 543 Q HN 1.238 nan 8.270 nan 0.000 0.532 544 G N -0.711 108.062 108.800 -0.045 0.000 3.330 544 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.197 544 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.197 544 G C -0.212 174.751 174.900 0.105 0.000 1.284 544 G CA -0.261 44.858 45.100 0.031 0.000 0.921 544 G HN 0.145 nan 8.290 nan 0.000 0.466 545 K N 1.769 122.281 120.400 0.187 0.000 2.382 545 K HA 0.358 4.678 4.320 -0.001 0.000 0.275 545 K C -0.731 176.093 176.600 0.373 0.000 1.009 545 K CA -0.102 56.356 56.287 0.285 0.000 0.970 545 K CB 0.991 33.760 32.500 0.449 0.000 0.934 545 K HN 0.316 nan 8.250 nan 0.000 0.479 546 D N 2.438 123.031 120.400 0.323 0.000 2.256 546 D HA -0.007 4.633 4.640 -0.001 0.000 0.250 546 D C 0.926 177.558 176.300 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 41.971 40.800 0.194 0.000 1.185 546 D HN 0.374 nan 8.370 nan 0.000 0.437 547 I N 3.564 124.488 120.570 0.589 0.000 2.597 547 I HA -0.283 3.887 4.170 -0.001 0.000 0.262 547 I C 1.939 178.509 176.117 0.755 0.000 1.194 547 I CA 2.005 63.723 61.300 0.697 0.000 1.437 547 I CB -0.424 37.852 38.000 0.459 0.000 1.096 547 I HN 0.532 nan 8.210 nan 0.000 0.451 548 T N -3.593 111.209 114.554 0.414 0.000 3.113 548 T HA 0.064 4.414 4.350 -0.001 0.000 0.256 548 T C 1.353 176.105 174.700 0.087 0.000 1.131 548 T CA 0.497 62.603 62.100 0.009 0.000 1.074 548 T CB -0.447 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 4.578 4.350 -0.001 0.000 0.191 549 E C -0.924 175.484 176.600 -0.320 0.000 1.053 549 E CA -0.108 56.214 56.400 -0.129 0.000 0.869 549 E CB 0.129 29.646 29.700 -0.306 0.000 0.977 549 E HN 0.557 nan 8.360 nan 0.000 0.483 550 F N 0.234 120.395 119.950 0.352 0.000 2.551 550 F HA 0.270 4.797 4.527 -0.001 0.000 0.316 550 F C 0.092 176.141 175.800 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 40.568 39.000 0.354 0.000 1.186 550 F HN -0.276 nan 8.300 nan 0.000 0.456 551 D N 1.312 121.980 120.400 0.446 0.000 2.256 551 D HA 0.328 4.967 4.640 -0.001 0.000 0.250 551 D C -1.247 175.200 176.300 0.245 0.000 1.093 551 D CA 0.040 54.256 54.000 0.360 0.000 0.882 551 D CB 0.582 41.522 40.800 0.233 0.000 1.185 551 D HN 0.170 nan 8.370 nan 0.000 0.437 552 F N 3.042 122.946 119.950 -0.076 0.000 2.391 552 F HA 0.377 4.903 4.527 -0.000 0.000 0.359 552 F C 0.321 175.773 175.800 -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 4.717 123.119 118.700 -0.496 0.000 2.399 553 N HA 0.387 5.127 4.740 -0.001 0.000 0.280 553 N C -1.154 174.137 175.510 -0.365 0.000 1.008 553 N CA -0.297 52.531 53.050 -0.371 0.000 0.894 553 N CB 1.781 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 0.050 120.111 119.950 0.185 0.000 2.572 554 F HA 0.342 4.869 4.527 -0.001 0.000 0.342 554 F C 0.921 176.805 175.800 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 -1.114 119.471 120.400 0.308 0.000 2.388 555 D HA 0.182 4.821 4.640 -0.001 0.000 0.254 555 D C 0.875 177.207 176.300 0.054 0.000 1.111 555 D CA -0.612 53.405 54.000 0.028 0.000 0.993 555 D CB 0.510 41.267 40.800 -0.073 0.000 1.118 555 D HN 0.637 nan 8.370 nan 0.000 0.502 556 Q N -0.855 118.935 119.800 -0.017 0.000 2.156 556 Q HA -0.322 4.017 4.340 -0.001 0.000 0.211 556 Q C 1.563 177.572 176.000 0.015 0.000 0.995 556 Q CA 1.816 57.622 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 0.500 nan 8.270 nan 0.000 0.416 557 Q N -0.508 119.297 119.800 0.008 0.000 1.896 557 Q HA -0.080 4.260 4.340 -0.001 0.000 0.205 557 Q C 2.250 178.253 176.000 0.005 0.000 0.978 557 Q CA 1.876 57.682 55.803 0.004 0.000 0.850 557 Q CB -1.010 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 1.663 116.230 114.554 0.021 0.000 2.755 558 T HA -0.226 4.124 4.350 -0.001 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 -0.001 0.000 0.221 559 S C 2.170 176.758 174.600 -0.019 0.000 1.037 559 S CA 1.436 59.684 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 4.206 4.340 -0.001 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 -1.281 27.447 28.738 -0.017 0.000 0.908 560 Q HN 0.639 nan 8.270 nan 0.000 0.420 561 N N 0.748 119.403 118.700 -0.074 0.000 2.242 561 N HA -0.175 4.565 4.740 -0.001 0.000 0.191 561 N C 1.590 177.023 175.510 -0.128 0.000 1.005 561 N CA 1.084 54.080 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 -0.001 0.000 0.268 562 I C 2.366 178.408 176.117 -0.125 0.000 1.153 562 I CA 0.130 61.296 61.300 -0.224 0.000 1.459 562 I CB -0.151 37.567 38.000 -0.470 0.000 1.149 562 I HN 0.035 nan 8.210 nan 0.000 0.443 563 K N 1.543 121.894 120.400 -0.082 0.000 2.057 563 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 563 K C 1.750 178.331 176.600 -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 0.257 nan 8.250 nan 0.000 0.440 564 N N 0.921 119.598 118.700 -0.039 0.000 2.364 564 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 564 N C 1.634 177.123 175.510 -0.035 0.000 1.022 564 N CA 1.134 54.165 53.050 -0.032 0.000 0.883 564 N CB 0.031 38.499 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 2.123 565 Q HA 0.135 4.474 4.340 -0.001 0.000 0.196 565 Q C 2.092 178.070 176.000 -0.037 0.000 0.958 565 Q CA 0.475 56.250 55.803 -0.046 0.000 0.841 565 Q CB 0.052 28.752 28.738 -0.063 0.000 0.915 565 Q HN 0.299 nan 8.270 nan 0.000 0.455 566 L N 0.382 121.582 121.223 -0.038 0.000 2.353 566 L HA -0.144 4.196 4.340 -0.001 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 4.213 4.320 -0.001 0.000 0.212 567 A C 1.904 179.482 177.584 -0.010 0.000 1.208 567 A CA 0.699 52.730 52.037 -0.010 0.000 0.609 567 A CB -0.301 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 -0.342 119.850 120.200 -0.013 0.000 2.461 568 E HA 0.108 4.458 4.350 -0.001 0.000 0.196 568 E C 0.161 176.754 176.600 -0.011 0.000 1.129 568 E CA 0.098 56.491 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 0.544 nan 8.360 nan 0.000 0.503 569 L N 0.064 121.281 121.223 -0.011 0.000 3.259 569 L HA 0.144 4.484 4.340 -0.001 0.000 0.292 569 L C -0.308 176.558 176.870 -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 2.549 121.247 118.700 -0.004 0.000 2.601 570 N HA -0.165 4.575 4.740 -0.001 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 38.227 38.487 0.001 0.000 0.964 570 N HN 0.482 nan 8.380 nan 0.000 0.549 571 A N 0.645 123.466 122.820 0.003 0.000 2.590 571 A HA 0.589 4.908 4.320 -0.001 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 1.287 20.289 19.000 0.004 0.000 1.279 571 A HN 0.323 nan 8.150 nan 0.000 0.415 572 T N -0.281 114.285 114.554 0.019 0.000 2.959 572 T HA 0.159 4.509 4.350 -0.001 0.000 0.254 572 T C 0.249 174.974 174.700 0.040 0.000 1.003 572 T CA 0.653 62.769 62.100 0.027 0.000 0.950 572 T CB -0.355 68.531 68.868 0.029 0.000 1.090 572 T HN 0.574 nan 8.240 nan 0.000 0.503 573 N N 1.911 120.638 118.700 0.046 0.000 2.469 573 N HA 0.233 4.973 4.740 -0.001 0.000 0.253 573 N C 0.829 176.362 175.510 0.039 0.000 0.970 573 N CA -0.169 52.932 53.050 0.085 0.000 0.940 573 N CB 1.177 39.729 38.487 0.108 0.000 1.128 573 N HN 0.351 nan 8.380 nan 0.000 0.503 574 I N 4.133 124.676 120.570 -0.046 0.000 2.394 574 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 574 I C 0.815 176.782 176.117 -0.251 0.000 1.136 574 I CA 1.063 62.244 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 0.974 121.165 120.300 -0.183 0.000 2.384 575 Y HA -0.240 4.310 4.550 -0.001 0.000 0.289 575 Y C 2.513 178.371 175.900 -0.069 0.000 1.152 575 Y CA 1.642 59.655 58.100 -0.144 0.000 1.258 575 Y CB -0.876 37.535 38.460 -0.081 0.000 0.979 575 Y HN 0.204 nan 8.280 nan 0.000 0.549 576 T N -0.715 113.890 114.554 0.084 0.000 2.815 576 T HA -0.089 4.261 4.350 -0.001 0.000 0.244 576 T C 1.793 176.501 174.700 0.013 0.000 1.040 576 T CA 1.408 63.538 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 1.337 121.245 119.914 -0.010 0.000 3.593 577 V HA 0.159 4.279 4.120 -0.001 0.000 0.275 577 V C 1.954 178.021 176.094 -0.044 0.000 1.237 577 V CA 0.344 62.631 62.300 -0.022 0.000 1.194 577 V CB -1.682 30.126 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 -0.001 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 -0.912 119.477 120.400 -0.018 0.000 2.403 579 D HA -0.142 4.498 4.640 -0.001 0.000 0.260 579 D C 0.563 176.855 176.300 -0.013 0.000 1.243 579 D CA 0.442 54.436 54.000 -0.010 0.000 0.918 579 D CB -0.271 40.532 40.800 0.005 0.000 0.939 579 D HN 0.471 nan 8.370 nan 0.000 0.507 580 K N 0.276 120.662 120.400 -0.023 0.000 2.665 580 K HA 0.197 4.516 4.320 -0.001 0.000 0.194 580 K C -0.425 176.154 176.600 -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 2.548 123.094 120.570 -0.041 0.000 2.312 581 I HA 0.210 4.380 4.170 -0.001 0.000 0.290 581 I C -0.009 176.079 176.117 -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 7.293 127.662 120.400 -0.052 0.000 2.316 582 K HA 0.394 4.713 4.320 -0.001 0.000 0.289 582 K C -0.325 176.243 176.600 -0.053 0.000 1.070 582 K CA -0.357 55.904 56.287 -0.045 0.000 0.928 582 K CB 1.039 33.515 32.500 -0.039 0.000 1.039 582 K HN 0.511 nan 8.250 nan 0.000 0.480 583 L N 3.921 125.119 121.223 -0.043 0.000 2.278 583 L HA 0.232 4.571 4.340 -0.001 0.000 0.287 583 L C 0.416 177.267 176.870 -0.033 0.000 1.072 583 L CA -0.245 54.571 54.840 -0.041 0.000 0.819 583 L CB 0.317 42.359 42.059 -0.029 0.000 1.176 583 L HN 0.483 nan 8.230 nan 0.000 0.435 584 N N 1.782 120.462 118.700 -0.034 0.000 2.456 584 N HA 0.552 5.291 4.740 -0.001 0.000 0.296 584 N C -0.144 175.358 175.510 -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 40.171 38.487 -0.027 0.000 1.186 584 N HN 0.675 nan 8.380 nan 0.000 0.492 585 A N 1.336 124.150 122.820 -0.010 0.000 2.583 585 A HA -0.013 4.307 4.320 -0.001 0.000 0.231 585 A C 0.650 178.236 177.584 0.004 0.000 1.065 585 A CA 0.539 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 -1.328 119.081 120.400 0.014 0.000 3.500 586 K HA -0.187 4.132 4.320 -0.001 0.000 0.313 586 K C 0.185 176.815 176.600 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 30.754 32.500 0.022 0.000 1.267 586 K HN 0.785 nan 8.250 nan 0.000 0.448 587 M N 1.677 121.301 119.600 0.041 0.000 2.217 587 M HA 0.132 4.611 4.480 -0.001 0.000 0.354 587 M C -0.584 175.785 176.300 0.114 0.000 1.225 587 M CA 0.452 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 5.587 124.403 118.700 0.193 0.000 2.314 588 N HA 0.613 5.352 4.740 -0.001 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 1.935 122.643 120.570 0.230 0.000 2.619 589 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 589 I C -1.348 174.730 176.117 -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 -0.001 0.000 0.269 590 L C -0.967 175.701 176.870 -0.337 0.000 1.018 590 L CA -0.257 54.417 54.840 -0.276 0.000 0.876 590 L CB 0.683 42.603 42.059 -0.232 0.000 1.236 590 L HN 0.318 nan 8.230 nan 0.000 0.436 591 I N 5.858 126.208 120.570 -0.366 0.000 2.291 591 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 591 I C 0.239 176.323 176.117 -0.055 0.000 1.050 591 I CA -0.095 61.002 61.300 -0.338 0.000 1.245 591 I CB 0.469 38.162 38.000 -0.512 0.000 1.405 591 I HN 0.663 nan 8.210 nan 0.000 0.478 592 R N 3.406 123.939 120.500 0.054 0.000 2.740 592 R HA 0.465 4.804 4.340 -0.001 0.000 0.282 592 R C -0.459 176.134 176.300 0.488 0.000 0.969 592 R CA -0.884 55.294 56.100 0.129 0.000 0.918 592 R CB 1.964 32.116 30.300 -0.246 0.000 1.175 592 R HN 0.375 nan 8.270 nan 0.000 0.464 593 D N 1.905 122.636 120.400 0.552 0.000 2.533 593 D HA -0.079 4.560 4.640 -0.001 0.000 0.236 593 D C 0.136 176.608 176.300 0.287 0.000 1.137 593 D CA 0.541 54.715 54.000 0.291 0.000 0.867 593 D CB 1.115 42.121 40.800 0.343 0.000 1.170 593 D HN 0.658 nan 8.370 nan 0.000 0.474 594 K N 3.568 123.995 120.400 0.044 0.000 2.432 594 K HA -0.027 4.293 4.320 -0.001 0.000 0.196 594 K C 1.853 178.447 176.600 -0.011 0.000 1.038 594 K CA 0.143 56.481 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 0.014 120.430 120.500 -0.140 0.000 2.082 595 R HA -0.072 4.268 4.340 -0.001 0.000 0.228 595 R C 0.503 176.583 176.300 -0.366 0.000 1.140 595 R CA 1.167 57.043 56.100 -0.373 0.000 0.920 595 R CB -0.418 29.416 30.300 -0.777 0.000 0.828 595 R HN 0.004 nan 8.270 nan 0.000 0.430 596 F N 0.337 120.181 119.950 -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 57.410 58.000 -0.284 0.000 1.206 596 F CB 0.035 38.828 39.000 -0.344 0.000 1.235 596 F HN 0.012 nan 8.300 nan 0.000 0.565 597 H N -0.996 117.950 119.070 -0.207 0.000 2.544 597 H HA 0.334 4.889 4.556 -0.001 0.000 0.365 597 H C -1.233 173.839 175.328 -0.427 0.000 1.268 597 H CA -0.555 55.357 56.048 -0.226 0.000 1.400 597 H CB 0.855 30.571 29.762 -0.077 0.000 1.538 597 H HN 0.429 nan 8.280 nan 0.000 0.597 598 Y N 0.367 120.773 120.300 0.177 0.000 2.545 598 Y HA 0.080 4.630 4.550 -0.001 0.000 0.348 598 Y C 0.196 176.140 175.900 0.074 0.000 1.002 598 Y CA -1.051 57.109 58.100 0.101 0.000 1.039 598 Y CB 1.263 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 0.304 120.855 120.400 0.251 0.000 2.406 599 D HA 0.188 4.827 4.640 -0.001 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 4.431 4.340 -0.001 0.000 0.208 600 R C 0.574 176.914 176.300 0.066 0.000 1.035 600 R CA 0.440 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 0.887 119.622 118.700 0.057 0.000 2.270 601 N HA 0.065 4.804 4.740 -0.001 0.000 0.198 601 N C -0.858 174.676 175.510 0.039 0.000 1.117 601 N CA 0.018 53.093 53.050 0.042 0.000 0.845 601 N CB 0.500 39.001 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 4.578 4.740 -0.001 0.000 0.253 602 N C -1.092 174.408 175.510 -0.016 0.000 1.059 602 N CA 0.717 53.740 53.050 -0.045 0.000 0.701 602 N CB -1.320 37.100 38.487 -0.111 0.000 0.899 602 N HN 0.363 nan 8.380 nan 0.000 0.548 603 I N -0.709 119.950 120.570 0.148 0.000 2.797 603 I HA 0.536 4.706 4.170 -0.001 0.000 0.307 603 I C 0.893 177.165 176.117 0.257 0.000 1.033 603 I CA -1.262 60.120 61.300 0.137 0.000 1.071 603 I CB 1.707 39.737 38.000 0.050 0.000 1.255 603 I HN 0.133 nan 8.210 nan 0.000 0.445 604 A N 4.017 126.896 122.820 0.098 0.000 2.535 604 A HA 0.305 4.625 4.320 -0.001 0.000 0.290 604 A C 0.832 178.362 177.584 -0.089 0.000 1.270 604 A CA -0.109 51.871 52.037 -0.095 0.000 0.937 604 A CB -0.588 18.242 19.000 -0.283 0.000 1.096 604 A HN 0.613 nan 8.150 nan 0.000 0.534 605 V N 2.951 122.828 119.914 -0.061 0.000 2.365 605 V HA 0.423 4.543 4.120 -0.001 0.000 0.232 605 V C 1.347 177.420 176.094 -0.036 0.000 1.065 605 V CA 1.129 63.416 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 1.114 nan 8.190 nan 0.000 0.480 606 G N -1.329 107.449 108.800 -0.036 0.000 2.717 606 G HA2 0.646 4.605 3.960 -0.001 0.000 0.300 606 G HA3 0.646 4.605 3.960 -0.001 0.000 0.300 606 G C -0.716 174.055 174.900 -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 1.477 124.214 122.820 -0.138 0.000 2.599 607 A HA 0.755 5.075 4.320 -0.001 0.000 0.257 607 A C 0.129 177.439 177.584 -0.458 0.000 1.641 607 A CA -0.411 51.425 52.037 -0.336 0.000 0.842 607 A CB 0.310 19.129 19.000 -0.301 0.000 1.599 607 A HN 0.568 nan 8.150 nan 0.000 0.585 608 D N -0.524 119.695 120.400 -0.301 0.000 2.253 608 D HA 0.228 4.867 4.640 -0.001 0.000 0.249 608 D C 0.848 177.079 176.300 -0.115 0.000 1.049 608 D CA -0.176 53.715 54.000 -0.181 0.000 0.929 608 D CB 0.979 41.732 40.800 -0.078 0.000 1.176 608 D HN 0.571 nan 8.370 nan 0.000 0.437 609 E N 0.605 120.758 120.200 -0.078 0.000 2.136 609 E HA -0.206 4.144 4.350 -0.001 0.000 0.202 609 E C 1.708 178.285 176.600 -0.039 0.000 1.019 609 E CA 1.349 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 0.695 116.369 115.700 -0.042 0.000 2.444 610 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 610 S C 2.257 176.837 174.600 -0.033 0.000 1.042 610 S CA 1.591 59.770 58.200 -0.035 0.000 1.132 610 S CB -0.637 62.537 63.200 -0.042 0.000 1.099 610 S HN 0.101 nan 8.310 nan 0.000 0.417 611 V N 1.910 121.784 119.914 -0.066 0.000 2.317 611 V HA -0.218 3.902 4.120 -0.001 0.000 0.251 611 V C 2.311 178.401 176.094 -0.006 0.000 1.065 611 V CA 1.832 64.085 62.300 -0.078 0.000 1.049 611 V CB -1.154 30.556 31.823 -0.188 0.000 0.651 611 V HN 0.326 nan 8.190 nan 0.000 0.450 612 V N -0.179 119.739 119.914 0.007 0.000 2.220 612 V HA -0.336 3.784 4.120 -0.001 0.000 0.246 612 V C 2.463 178.656 176.094 0.164 0.000 1.049 612 V CA 2.479 64.837 62.300 0.096 0.000 1.003 612 V CB -0.815 31.027 31.823 0.032 0.000 0.634 612 V HN 0.529 nan 8.190 nan 0.000 0.444 613 K N -0.247 120.187 120.400 0.056 0.000 2.034 613 K HA -0.317 4.003 4.320 -0.001 0.000 0.214 613 K C 2.173 178.863 176.600 0.150 0.000 1.051 613 K CA 2.123 58.446 56.287 0.060 0.000 0.931 613 K CB -0.367 32.146 32.500 0.021 0.000 0.715 613 K HN 0.447 nan 8.250 nan 0.000 0.446 614 E N 1.070 121.329 120.200 0.098 0.000 2.068 614 E HA -0.259 4.090 4.350 -0.001 0.000 0.207 614 E C 1.794 178.462 176.600 0.113 0.000 1.032 614 E CA 2.056 58.504 56.400 0.080 0.000 0.839 614 E CB -0.408 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 0.141 0.000 2.084 615 A HA -0.220 4.099 4.320 -0.001 0.000 0.221 615 A C 1.546 179.117 177.584 -0.022 0.000 1.161 615 A CA 2.101 54.174 52.037 0.060 0.000 0.653 615 A CB -0.853 18.167 19.000 0.033 0.000 0.802 615 A HN 0.495 nan 8.150 nan 0.000 0.457 616 H N -2.037 117.068 119.070 0.058 0.000 2.648 616 H HA 0.185 4.741 4.556 -0.001 0.000 0.265 616 H C 1.728 177.097 175.328 0.068 0.000 0.961 616 H CA 0.457 56.543 56.048 0.062 0.000 1.185 616 H CB -0.049 29.755 29.762 0.070 0.000 1.449 616 H HN 0.517 nan 8.280 nan 0.000 0.523 617 R N 1.384 121.982 120.500 0.164 0.000 2.185 617 R HA -0.130 4.210 4.340 -0.001 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 0.367 120.614 120.200 0.078 0.000 2.283 618 E HA 0.230 4.580 4.350 -0.001 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 0.062 0.000 0.843 618 E CB 2.092 31.812 29.700 0.033 0.000 1.062 618 E HN -0.056 nan 8.360 nan 0.000 0.401 619 V N 4.063 124.028 119.914 0.086 0.000 2.876 619 V HA 0.237 4.357 4.120 -0.001 0.000 0.312 619 V C 0.261 176.396 176.094 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 33.790 31.823 0.179 0.000 1.017 619 V HN 0.681 nan 8.190 nan 0.000 0.428 620 I N 1.415 122.019 120.570 0.056 0.000 4.197 620 I HA 0.304 4.474 4.170 -0.001 0.000 0.307 620 I C 0.406 176.549 176.117 0.044 0.000 1.236 620 I CA 0.749 62.073 61.300 0.040 0.000 1.321 620 I CB 0.415 38.430 38.000 0.025 0.000 1.309 620 I HN 0.715 nan 8.210 nan 0.000 0.450 621 N N 0.987 119.719 118.700 0.053 0.000 2.648 621 N HA 0.128 4.868 4.740 -0.001 0.000 0.272 621 N C -1.545 174.009 175.510 0.072 0.000 1.118 621 N CA 0.162 53.248 53.050 0.060 0.000 0.973 621 N CB 1.885 40.400 38.487 0.047 0.000 1.565 621 N HN -0.225 nan 8.380 nan 0.000 0.542 622 S N 1.273 117.031 115.700 0.098 0.000 2.480 622 S HA 0.636 5.105 4.470 -0.001 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 1.375 64.699 63.200 0.207 0.000 0.996 622 S HN 0.580 nan 8.310 nan 0.000 0.487 623 S N 0.758 116.554 115.700 0.161 0.000 2.607 623 S HA 0.463 4.932 4.470 -0.001 0.000 0.273 623 S C 0.853 175.593 174.600 0.234 0.000 1.148 623 S CA -0.361 57.938 58.200 0.164 0.000 0.833 623 S CB 1.132 64.422 63.200 0.151 0.000 1.130 623 S HN 0.752 nan 8.310 nan 0.000 0.470 624 T N -0.109 114.544 114.554 0.165 0.000 3.160 624 T HA 0.212 4.562 4.350 -0.001 0.000 0.257 624 T C 0.817 175.679 174.700 0.270 0.000 1.147 624 T CA 0.840 63.028 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 0.717 121.095 120.200 0.297 0.000 2.152 625 E HA 0.449 4.799 4.350 -0.001 0.000 0.195 625 E C 0.964 177.625 176.600 0.101 0.000 0.934 625 E CA 0.090 56.636 56.400 0.244 0.000 0.869 625 E CB 0.502 30.305 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 -0.001 0.000 0.296 626 G HA3 0.392 4.352 3.960 -0.001 0.000 0.296 626 G C -1.400 173.290 174.900 -0.350 0.000 1.513 626 G CA -0.913 43.746 45.100 -0.735 0.000 0.851 626 G HN -0.039 nan 8.290 nan 0.000 0.548 627 L N 0.762 121.656 121.223 -0.549 0.000 2.397 627 L HA 0.544 4.884 4.340 -0.001 0.000 0.271 627 L C -0.209 176.574 176.870 -0.146 0.000 1.148 627 L CA -0.776 53.889 54.840 -0.291 0.000 0.825 627 L CB 1.381 43.143 42.059 -0.495 0.000 1.117 627 L HN 0.414 nan 8.230 nan 0.000 0.456 628 L N 4.103 125.332 121.223 0.009 0.000 2.316 628 L HA 0.567 4.907 4.340 -0.001 0.000 0.280 628 L C -0.926 175.957 176.870 0.022 0.000 1.006 628 L CA -0.050 54.853 54.840 0.105 0.000 0.836 628 L CB 1.142 43.283 42.059 0.137 0.000 1.221 628 L HN 0.331 nan 8.230 nan 0.000 0.418 629 L N 3.730 124.954 121.223 0.001 0.000 2.256 629 L HA 0.575 4.915 4.340 -0.001 0.000 0.261 629 L C 0.219 177.086 176.870 -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 0.114 118.806 118.700 -0.013 0.000 2.610 630 N HA 0.388 5.127 4.740 -0.001 0.000 0.309 630 N C -0.649 174.837 175.510 -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 -0.001 0.000 0.296 631 I C 0.773 176.845 176.117 -0.076 0.000 1.220 631 I CA 0.176 61.385 61.300 -0.152 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 5.499 125.860 120.400 -0.065 0.000 2.425 632 D HA -0.003 4.636 4.640 -0.001 0.000 0.247 632 D C 0.979 177.292 176.300 0.021 0.000 1.147 632 D CA -0.129 53.870 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 3.032 123.451 120.400 0.031 0.000 1.991 633 K HA -0.156 4.164 4.320 -0.001 0.000 0.212 633 K C 1.366 177.995 176.600 0.050 0.000 1.049 633 K CA 1.476 57.783 56.287 0.033 0.000 0.932 633 K CB -0.532 31.985 32.500 0.028 0.000 0.717 633 K HN 0.533 nan 8.250 nan 0.000 0.441 634 D N 0.694 121.145 120.400 0.085 0.000 2.203 634 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 634 D C 1.807 178.233 176.300 0.211 0.000 0.997 634 D CA 0.889 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 0.557 121.264 120.570 0.229 0.000 2.260 635 I HA -0.089 4.081 4.170 -0.001 0.000 0.237 635 I C 2.429 178.636 176.117 0.151 0.000 1.075 635 I CA 0.740 62.201 61.300 0.268 0.000 1.376 635 I CB -1.190 36.918 38.000 0.181 0.000 1.107 635 I HN 0.095 nan 8.210 nan 0.000 0.420 636 R N 1.946 122.501 120.500 0.092 0.000 2.198 636 R HA -0.273 4.066 4.340 -0.001 0.000 0.258 636 R C 1.944 178.265 176.300 0.035 0.000 1.173 636 R CA 2.248 58.390 56.100 0.070 0.000 0.991 636 R CB -0.834 29.493 30.300 0.044 0.000 0.879 636 R HN 0.291 nan 8.270 nan 0.000 0.460 637 K N 1.634 122.040 120.400 0.010 0.000 2.442 637 K HA -0.035 4.285 4.320 -0.001 0.000 0.198 637 K C 1.606 178.175 176.600 -0.053 0.000 1.042 637 K CA 1.160 57.426 56.287 -0.036 0.000 0.958 637 K CB -0.014 32.438 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 0.238 4.408 4.170 -0.001 0.000 0.333 638 I C -0.836 175.281 176.117 -0.001 0.000 1.449 638 I CA -0.674 60.616 61.300 -0.015 0.000 1.135 638 I CB 0.361 38.384 38.000 0.039 0.000 1.073 638 I HN -0.174 nan 8.210 nan 0.000 0.401 639 L N 1.117 122.334 121.223 -0.010 0.000 2.313 639 L HA 0.363 4.702 4.340 -0.001 0.000 0.283 639 L C 1.299 178.112 176.870 -0.096 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 0.277 4.747 4.470 -0.001 0.000 0.221 640 S C 0.681 175.235 174.600 -0.077 0.000 1.032 640 S CA 0.879 59.051 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 -1.232 107.451 108.800 -0.194 0.000 2.489 641 G HA2 0.518 4.478 3.960 -0.001 0.000 0.305 641 G HA3 0.518 4.478 3.960 -0.001 0.000 0.305 641 G C -2.249 172.407 174.900 -0.408 0.000 1.311 641 G CA -0.711 44.213 45.100 -0.293 0.000 0.813 641 G HN 0.187 nan 8.290 nan 0.000 0.480 642 Y N -0.686 119.668 120.300 0.091 0.000 2.462 642 Y HA 0.665 5.214 4.550 -0.001 0.000 0.346 642 Y C 0.227 176.186 175.900 0.097 0.000 0.976 642 Y CA -1.030 57.126 58.100 0.092 0.000 1.044 642 Y CB 2.178 40.675 38.460 0.061 0.000 1.230 642 Y HN 0.376 nan 8.280 nan 0.000 0.455 643 I N 3.794 124.537 120.570 0.287 0.000 2.307 643 I HA 0.321 4.491 4.170 -0.001 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 0.851 39.008 38.000 0.263 0.000 1.376 643 I HN 0.238 nan 8.210 nan 0.000 0.470 644 V N 6.997 126.975 119.914 0.106 0.000 2.432 644 V HA 0.283 4.403 4.120 -0.001 0.000 0.271 644 V C 0.266 176.354 176.094 -0.011 0.000 1.046 644 V CA -0.212 62.126 62.300 0.063 0.000 0.945 644 V CB 0.769 32.721 31.823 0.215 0.000 0.992 644 V HN 0.907 nan 8.190 nan 0.000 0.471 645 E N 5.365 125.503 120.200 -0.104 0.000 2.442 645 E HA 0.811 5.161 4.350 -0.001 0.000 0.261 645 E C -1.343 175.200 176.600 -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 -0.045 0.000 1.571 645 E HN 0.395 nan 8.360 nan 0.000 0.431 646 I N 0.642 121.175 120.570 -0.062 0.000 2.571 646 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 646 I C -1.183 174.874 176.117 -0.099 0.000 1.134 646 I CA -0.551 60.711 61.300 -0.063 0.000 1.052 646 I CB 2.156 40.144 38.000 -0.020 0.000 1.237 646 I HN 0.611 nan 8.210 nan 0.000 0.435 647 E N 6.277 126.417 120.200 -0.099 0.000 2.146 647 E HA 0.126 4.476 4.350 -0.001 0.000 0.282 647 E C -0.768 175.677 176.600 -0.259 0.000 0.989 647 E CA -0.555 55.771 56.400 -0.124 0.000 0.799 647 E CB 1.246 30.919 29.700 -0.046 0.000 1.088 647 E HN 0.515 nan 8.360 nan 0.000 0.397 648 D N 2.673 122.857 120.400 -0.361 0.000 2.368 648 D HA -0.067 4.573 4.640 -0.001 0.000 0.240 648 D C 1.031 177.193 176.300 -0.230 0.000 1.169 648 D CA 0.319 53.990 54.000 -0.549 0.000 0.906 648 D CB 1.401 41.956 40.800 -0.408 0.000 1.187 648 D HN 0.635 nan 8.370 nan 0.000 0.435 649 T N -0.183 114.304 114.554 -0.112 0.000 2.996 649 T HA -0.190 4.159 4.350 -0.001 0.000 0.271 649 T C 1.358 176.054 174.700 -0.006 0.000 1.126 649 T CA 1.413 63.529 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 0.589 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 -0.001 0.000 0.193 650 E C 1.325 177.905 176.600 -0.033 0.000 0.950 650 E CA 0.579 56.961 56.400 -0.030 0.000 0.840 650 E CB 0.177 29.858 29.700 -0.032 0.000 0.809 650 E HN 0.558 nan 8.360 nan 0.000 0.465 651 G N 1.262 110.030 108.800 -0.054 0.000 3.198 651 G HA2 0.080 4.040 3.960 -0.001 0.000 0.228 651 G HA3 0.080 4.040 3.960 -0.001 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 0.061 nan 8.290 nan 0.000 0.563 652 L N 0.389 121.565 121.223 -0.079 0.000 2.379 652 L HA 0.580 4.919 4.340 -0.001 0.000 0.269 652 L C 0.339 177.176 176.870 -0.054 0.000 1.084 652 L CA -0.810 53.986 54.840 -0.074 0.000 0.802 652 L CB 1.321 43.312 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 -0.001 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 0.481 33.000 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 4.498 4.350 -0.001 0.000 0.278 654 E C -0.316 176.288 176.600 0.006 0.000 1.049 654 E CA -0.199 56.197 56.400 -0.008 0.000 0.876 654 E CB 1.204 30.891 29.700 -0.021 0.000 1.035 654 E HN -0.073 nan 8.360 nan 0.000 0.419 655 V N 5.172 125.098 119.914 0.021 0.000 2.513 655 V HA 0.152 4.272 4.120 -0.001 0.000 0.299 655 V C 1.014 177.122 176.094 0.023 0.000 1.035 655 V CA -0.682 61.635 62.300 0.027 0.000 0.889 655 V CB 1.356 33.208 31.823 0.048 0.000 0.988 655 V HN 0.615 nan 8.190 nan 0.000 0.440 656 I N 2.917 123.503 120.570 0.028 0.000 2.623 656 I HA -0.027 4.143 4.170 -0.001 0.000 0.214 656 I C 1.335 177.462 176.117 0.016 0.000 1.055 656 I CA 0.798 62.124 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 -0.111 4.629 4.740 -0.001 0.000 0.281 657 N C -0.126 175.319 175.510 -0.109 0.000 1.241 657 N CA 0.260 53.230 53.050 -0.132 0.000 0.998 657 N CB 0.274 38.623 38.487 -0.230 0.000 1.376 657 N HN 0.395 nan 8.380 nan 0.000 0.490 658 D N 1.436 121.780 120.400 -0.093 0.000 2.339 658 D HA 0.044 4.683 4.640 -0.001 0.000 0.217 658 D C -0.145 176.110 176.300 -0.076 0.000 1.050 658 D CA -0.005 53.965 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 0.152 120.551 120.500 -0.168 0.000 2.368 659 R HA 0.152 4.492 4.340 -0.001 0.000 0.302 659 R C 0.770 176.933 176.300 -0.228 0.000 1.002 659 R CA -0.601 55.366 56.100 -0.222 0.000 0.929 659 R CB 0.670 30.771 30.300 -0.332 0.000 1.073 659 R HN 0.198 nan 8.270 nan 0.000 0.464 660 Y N 1.354 121.617 120.300 -0.062 0.000 2.219 660 Y HA -0.267 4.282 4.550 -0.001 0.000 0.283 660 Y C 0.878 176.735 175.900 -0.071 0.000 1.191 660 Y CA 1.832 59.917 58.100 -0.025 0.000 1.199 660 Y CB -0.544 37.925 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 4.662 4.640 -0.001 0.000 0.226 661 D C 0.830 176.920 176.300 -0.351 0.000 1.066 661 D CA 0.410 54.153 54.000 -0.428 0.000 0.861 661 D CB -0.530 39.939 40.800 -0.553 0.000 0.912 661 D HN 0.515 nan 8.370 nan 0.000 0.521 662 M N 0.236 119.580 119.600 -0.427 0.000 2.673 662 M HA 0.284 4.763 4.480 -0.001 0.000 0.334 662 M C 0.631 176.718 176.300 -0.355 0.000 1.211 662 M CA -0.089 54.730 55.300 -0.803 0.000 0.962 662 M CB 0.580 32.511 32.600 -1.115 0.000 1.343 662 M HN 0.045 nan 8.290 nan 0.000 0.511 663 L N -0.444 120.725 121.223 -0.091 0.000 2.446 663 L HA 0.069 4.409 4.340 -0.001 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 0.042 0.000 0.844 663 L CB -0.304 41.798 42.059 0.072 0.000 0.970 663 L HN 0.388 nan 8.230 nan 0.000 0.457 664 N N 2.001 120.786 118.700 0.142 0.000 2.454 664 N HA -0.012 4.728 4.740 -0.001 0.000 0.285 664 N C 0.480 176.081 175.510 0.151 0.000 1.233 664 N CA 0.358 53.485 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 -0.388 120.236 120.570 0.091 0.000 3.990 665 I HA 0.170 4.340 4.170 -0.001 0.000 0.275 665 I C 0.387 176.486 176.117 -0.030 0.000 1.157 665 I CA -0.463 60.848 61.300 0.018 0.000 1.338 665 I CB -0.629 37.415 38.000 0.073 0.000 1.588 665 I HN 0.191 nan 8.210 nan 0.000 0.441 666 S N 3.068 118.804 115.700 0.061 0.000 2.737 666 S HA 0.192 4.661 4.470 -0.001 0.000 0.315 666 S C 0.220 174.834 174.600 0.023 0.000 1.236 666 S CA -0.339 57.912 58.200 0.085 0.000 1.093 666 S CB -0.084 63.239 63.200 0.205 0.000 0.832 666 S HN 0.454 nan 8.310 nan 0.000 0.507 667 S N 2.365 118.065 115.700 0.000 0.000 2.623 667 S HA 0.825 5.295 4.470 -0.001 0.000 0.287 667 S C -0.556 174.093 174.600 0.081 0.000 1.123 667 S CA -0.859 57.371 58.200 0.050 0.000 1.016 667 S CB 0.660 63.928 63.200 0.114 0.000 1.233 667 S HN 0.960 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 -0.001 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 43.012 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 0.248 4.587 4.340 -0.001 0.000 0.269 669 R C 0.650 176.944 176.300 -0.009 0.000 1.074 669 R CA 0.067 56.164 56.100 -0.006 0.000 1.133 669 R CB 0.575 30.851 30.300 -0.039 0.000 1.029 669 R HN 0.685 nan 8.270 nan 0.000 0.488 670 Q N 0.705 120.493 119.800 -0.020 0.000 2.541 670 Q HA -0.116 4.224 4.340 -0.001 0.000 0.215 670 Q C 0.100 176.089 176.000 -0.019 0.000 0.977 670 Q CA 1.610 57.401 55.803 -0.019 0.000 0.934 670 Q CB -0.141 28.583 28.738 -0.025 0.000 0.988 670 Q HN 0.694 nan 8.270 nan 0.000 0.521 671 D N -1.332 119.056 120.400 -0.020 0.000 2.339 671 D HA 0.169 4.808 4.640 -0.001 0.000 0.217 671 D C 1.103 177.397 176.300 -0.011 0.000 1.050 671 D CA 0.432 54.420 54.000 -0.019 0.000 0.856 671 D CB 0.023 40.807 40.800 -0.027 0.000 0.922 671 D HN 0.297 nan 8.370 nan 0.000 0.518 672 G N -0.087 108.710 108.800 -0.006 0.000 2.141 672 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.231 672 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.231 672 G C -0.094 174.809 174.900 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 1.070 121.474 120.400 0.008 0.000 2.274 673 K HA 0.505 4.824 4.320 -0.001 0.000 0.262 673 K C -0.187 176.440 176.600 0.045 0.000 0.961 673 K CA -0.524 55.773 56.287 0.017 0.000 0.833 673 K CB 1.515 34.021 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 0.062 4.411 4.350 -0.001 0.000 0.293 674 T C -0.615 174.146 174.700 0.101 0.000 0.931 674 T CA 0.052 62.192 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 5.891 125.808 119.950 -0.054 0.000 2.361 675 F HA 0.537 5.063 4.527 -0.001 0.000 0.364 675 F C -0.372 175.356 175.800 -0.121 0.000 1.120 675 F CA -1.875 56.068 58.000 -0.095 0.000 1.102 675 F CB 0.047 38.996 39.000 -0.085 0.000 1.183 675 F HN 0.424 nan 8.300 nan 0.000 0.476 676 I N 4.340 124.484 120.570 -0.709 0.000 2.713 676 I HA 0.285 4.454 4.170 -0.001 0.000 0.300 676 I C -0.811 174.522 176.117 -1.306 0.000 1.009 676 I CA -0.500 60.328 61.300 -0.787 0.000 1.305 676 I CB 1.493 39.107 38.000 -0.643 0.000 1.430 676 I HN 0.511 nan 8.210 nan 0.000 0.546 677 D N 2.230 122.044 120.400 -0.975 0.000 2.970 677 D HA 0.339 4.978 4.640 -0.001 0.000 0.230 677 D C -0.199 175.753 176.300 -0.581 0.000 1.276 677 D CA -0.426 53.051 54.000 -0.871 0.000 0.910 677 D CB 1.104 41.554 40.800 -0.583 0.000 1.590 677 D HN 0.246 nan 8.370 nan 0.000 0.551 678 F N 1.999 121.869 119.950 -0.133 0.000 2.473 678 F HA 0.213 4.739 4.527 -0.001 0.000 0.294 678 F C 2.149 177.940 175.800 -0.015 0.000 1.103 678 F CA 0.161 58.134 58.000 -0.044 0.000 1.442 678 F CB -0.224 38.756 39.000 -0.032 0.000 1.097 678 F HN 0.278 nan 8.300 nan 0.000 0.547 679 K N 0.895 121.355 120.400 0.100 0.000 2.152 679 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 679 K C 1.950 178.534 176.600 -0.027 0.000 1.048 679 K CA 1.220 57.540 56.287 0.055 0.000 0.933 679 K CB -0.280 32.241 32.500 0.036 0.000 0.721 679 K HN 0.182 nan 8.250 nan 0.000 0.447 680 K N 0.161 120.480 120.400 -0.135 0.000 2.360 680 K HA -0.156 4.164 4.320 -0.001 0.000 0.201 680 K C -0.191 176.115 176.600 -0.490 0.000 1.046 680 K CA 1.143 57.228 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 -0.476 119.835 120.300 0.018 0.000 2.558 681 Y HA 0.244 4.793 4.550 -0.001 0.000 0.316 681 Y C -0.860 175.062 175.900 0.035 0.000 0.967 681 Y CA -1.118 56.993 58.100 0.020 0.000 1.126 681 Y CB 0.577 39.047 38.460 0.017 0.000 1.155 681 Y HN 0.002 nan 8.280 nan 0.000 0.628 682 N N 0.984 119.772 118.700 0.147 0.000 2.861 682 N HA 0.069 4.809 4.740 -0.001 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 0.254 nan 8.380 nan 0.000 0.583 683 D N 1.824 122.255 120.400 0.051 0.000 2.751 683 D HA -0.230 4.410 4.640 -0.001 0.000 0.233 683 D C -0.262 176.050 176.300 0.021 0.000 1.149 683 D CA 1.294 55.311 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 -2.211 118.199 120.400 0.017 0.000 3.274 684 K HA -0.236 4.084 4.320 -0.001 0.000 0.305 684 K C 0.432 177.048 176.600 0.026 0.000 1.225 684 K CA 0.938 57.231 56.287 0.010 0.000 0.904 684 K CB -0.977 31.523 32.500 0.001 0.000 1.227 684 K HN 0.447 nan 8.250 nan 0.000 0.453 685 L N 1.088 122.335 121.223 0.039 0.000 2.325 685 L HA 0.437 4.776 4.340 -0.001 0.000 0.278 685 L C -1.650 175.266 176.870 0.077 0.000 1.023 685 L CA -2.451 52.418 54.840 0.048 0.000 0.811 685 L CB 1.016 43.095 42.059 0.034 0.000 1.249 685 L HN -0.178 nan 8.230 nan 0.000 0.431 686 P HA -0.002 nan 4.420 nan 0.000 0.272 686 P C -0.176 177.196 177.300 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 -0.001 0.000 0.287 687 L C 0.678 177.629 176.870 0.135 0.000 1.252 687 L CA 0.374 55.252 54.840 0.064 0.000 0.835 687 L CB -0.492 41.529 42.059 -0.062 0.000 1.099 687 L HN 0.425 nan 8.230 nan 0.000 0.516 688 Y N 2.952 123.246 120.300 -0.011 0.000 2.447 688 Y HA 0.473 5.022 4.550 -0.001 0.000 0.325 688 Y C -0.408 175.488 175.900 -0.006 0.000 0.976 688 Y CA -1.020 57.080 58.100 0.000 0.000 1.280 688 Y CB 0.578 39.047 38.460 0.016 0.000 1.104 688 Y HN 0.291 nan 8.280 nan 0.000 0.486 689 I N 5.546 125.921 120.570 -0.325 0.000 2.361 689 I HA 0.142 4.311 4.170 -0.001 0.000 0.282 689 I C 1.131 176.911 176.117 -0.561 0.000 1.075 689 I CA -0.204 60.852 61.300 -0.407 0.000 1.205 689 I CB 1.146 39.008 38.000 -0.230 0.000 1.406 689 I HN 0.653 nan 8.210 nan 0.000 0.481 690 S N 4.161 119.386 115.700 -0.792 0.000 2.423 690 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 690 S C 0.897 175.240 174.600 -0.428 0.000 1.014 690 S CA 1.112 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 0.608 118.900 118.700 -0.680 0.000 2.581 691 N HA 0.268 5.007 4.740 -0.001 0.000 0.279 691 N C -3.119 171.977 175.510 -0.689 0.000 1.124 691 N CA -1.585 51.063 53.050 -0.669 0.000 0.833 691 N CB 1.983 40.019 38.487 -0.753 0.000 1.338 691 N HN 0.057 nan 8.380 nan 0.000 0.533 692 P HA 0.161 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 63.220 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 -1.872 116.777 118.700 -0.083 0.000 2.081 693 N HA 0.121 4.860 4.740 -0.001 0.000 0.230 693 N C 0.303 175.945 175.510 0.219 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 1.217 121.527 120.300 0.016 0.000 2.557 694 Y HA 0.326 4.875 4.550 -0.001 0.000 0.436 694 Y C 0.384 176.267 175.900 -0.029 0.000 1.403 694 Y CA -0.610 57.480 58.100 -0.016 0.000 1.960 694 Y CB 0.598 39.030 38.460 -0.046 0.000 1.785 694 Y HN -0.380 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 4.576 4.320 -0.001 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 3.625 123.526 119.914 -0.022 0.000 2.382 696 V HA -0.037 4.083 4.120 -0.001 0.000 0.250 696 V C 0.130 176.197 176.094 -0.045 0.000 1.069 696 V CA -0.054 62.209 62.300 -0.061 0.000 1.130 696 V CB -0.759 31.011 31.823 -0.089 0.000 1.165 696 V HN 0.601 nan 8.190 nan 0.000 0.483 697 N N 4.203 122.819 118.700 -0.140 0.000 2.415 697 N HA 0.239 4.978 4.740 -0.001 0.000 0.246 697 N C -0.536 174.672 175.510 -0.503 0.000 1.078 697 N CA -0.107 52.767 53.050 -0.293 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 -0.001 0.000 0.275 698 V C -0.408 175.587 176.094 -0.165 0.000 1.022 698 V CA -0.664 61.516 62.300 -0.201 0.000 0.830 698 V CB -0.281 31.534 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 5.341 4.550 -0.001 0.000 0.324 699 Y C 0.597 176.655 175.900 0.263 0.000 1.302 699 Y CA -1.173 57.001 58.100 0.124 0.000 1.384 699 Y CB 0.982 39.496 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 0.780 5.099 4.320 -0.001 0.000 0.311 700 A C -1.748 175.930 177.584 0.156 0.000 1.068 700 A CA -0.702 51.573 52.037 0.397 0.000 0.743 700 A CB 1.098 20.305 19.000 0.345 0.000 1.258 700 A HN 0.459 nan 8.150 nan 0.000 0.429 701 V N 2.571 122.513 119.914 0.047 0.000 2.376 701 V HA 0.425 4.545 4.120 -0.001 0.000 0.287 701 V C 0.605 176.685 176.094 -0.025 0.000 1.015 701 V CA -0.253 62.056 62.300 0.015 0.000 0.834 701 V CB 1.260 33.099 31.823 0.028 0.000 1.001 701 V HN 1.107 nan 8.190 nan 0.000 0.428 702 T N 1.529 116.072 114.554 -0.018 0.000 2.900 702 T HA 0.205 4.554 4.350 -0.001 0.000 0.307 702 T C 1.142 175.819 174.700 -0.038 0.000 1.065 702 T CA -0.276 61.808 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 1.110 121.484 120.400 -0.043 0.000 2.020 703 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 703 K C 2.484 179.052 176.600 -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 0.754 120.937 120.200 -0.029 0.000 2.187 704 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 704 E C 1.488 178.077 176.600 -0.019 0.000 1.004 704 E CA 1.483 57.877 56.400 -0.010 0.000 0.813 704 E CB -0.205 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 0.504 119.187 118.700 -0.027 0.000 2.349 705 N HA -0.053 4.687 4.740 -0.001 0.000 0.180 705 N C 0.750 176.236 175.510 -0.041 0.000 1.024 705 N CA 0.975 54.008 53.050 -0.028 0.000 0.869 705 N CB -0.454 38.020 38.487 -0.021 0.000 1.022 705 N HN 0.148 nan 8.380 nan 0.000 0.433 706 T N 2.229 116.755 114.554 -0.048 0.000 2.902 706 T HA 0.043 4.392 4.350 -0.001 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 -0.140 68.677 68.868 -0.086 0.000 1.073 706 T HN 0.166 nan 8.240 nan 0.000 0.524 707 I N 2.539 123.064 120.570 -0.076 0.000 2.707 707 I HA 0.558 4.728 4.170 -0.001 0.000 0.309 707 I C 0.480 176.482 176.117 -0.192 0.000 1.001 707 I CA -1.153 60.060 61.300 -0.146 0.000 1.129 707 I CB 1.663 39.580 38.000 -0.138 0.000 1.308 707 I HN 0.565 nan 8.210 nan 0.000 0.466 708 I N -0.529 119.850 120.570 -0.319 0.000 4.526 708 I HA 0.474 4.644 4.170 -0.001 0.000 0.330 708 I C -0.332 175.399 176.117 -0.644 0.000 1.323 708 I CA -0.147 60.979 61.300 -0.290 0.000 1.218 708 I CB -0.753 37.122 38.000 -0.210 0.000 1.233 708 I HN 0.603 nan 8.210 nan 0.000 0.430 709 N N 0.580 118.813 118.700 -0.778 0.000 2.329 709 N HA 0.624 5.364 4.740 -0.001 0.000 0.282 709 N C -2.809 172.354 175.510 -0.579 0.000 1.198 709 N CA -1.261 51.365 53.050 -0.708 0.000 0.790 709 N CB 1.621 39.898 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 -0.395 176.860 177.300 -0.075 0.000 1.221 710 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 0.904 711 S N 0.722 116.404 115.700 -0.031 0.000 2.641 711 S HA 0.015 4.485 4.470 -0.001 0.000 0.261 711 S C 1.408 175.992 174.600 -0.027 0.000 1.257 711 S CA -0.579 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 1.330 121.514 120.200 -0.026 0.000 2.279 712 E HA -0.232 4.118 4.350 -0.001 0.000 0.205 712 E C 1.070 177.663 176.600 -0.011 0.000 1.028 712 E CA 1.840 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 -0.874 117.823 118.700 -0.005 0.000 1.746 713 N HA 0.157 4.896 4.740 -0.001 0.000 0.227 713 N C 1.169 176.684 175.510 0.009 0.000 1.154 713 N CA 0.604 53.656 53.050 0.002 0.000 1.033 713 N CB -0.512 37.977 38.487 0.004 0.000 1.387 713 N HN -0.010 nan 8.380 nan 0.000 0.443 714 G N -1.545 107.265 108.800 0.016 0.000 5.021 714 G HA2 0.143 4.103 3.960 -0.001 0.000 0.254 714 G HA3 0.143 4.103 3.960 -0.001 0.000 0.254 714 G C -1.183 173.741 174.900 0.039 0.000 0.932 714 G CA -0.327 44.789 45.100 0.028 0.000 0.743 714 G HN 0.240 nan 8.290 nan 0.000 0.441 715 D N 2.122 122.544 120.400 0.038 0.000 2.429 715 D HA 0.124 4.764 4.640 -0.001 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 1.041 41.859 40.800 0.031 0.000 1.096 715 D HN 0.312 nan 8.370 nan 0.000 0.516 716 T N -1.781 112.827 114.554 0.090 0.000 3.272 716 T HA 0.081 4.430 4.350 -0.001 0.000 0.250 716 T C 0.839 175.578 174.700 0.064 0.000 1.082 716 T CA -0.611 61.562 62.100 0.122 0.000 0.968 716 T CB -0.162 68.698 68.868 -0.013 0.000 1.015 716 T HN 0.158 nan 8.240 nan 0.000 0.563 717 S N 0.839 116.580 115.700 0.068 0.000 2.707 717 S HA 0.411 4.880 4.470 -0.001 0.000 0.276 717 S C 1.035 175.675 174.600 0.067 0.000 1.179 717 S CA -0.157 58.067 58.200 0.040 0.000 0.992 717 S CB 1.140 64.356 63.200 0.026 0.000 1.030 717 S HN 0.410 nan 8.310 nan 0.000 0.554 718 T N -1.794 112.789 114.554 0.049 0.000 3.278 718 T HA 0.161 4.510 4.350 -0.001 0.000 0.251 718 T C 1.020 175.747 174.700 0.045 0.000 1.039 718 T CA -0.062 62.074 62.100 0.061 0.000 0.935 718 T CB -0.780 68.128 68.868 0.067 0.000 1.034 718 T HN 0.603 nan 8.240 nan 0.000 0.575 719 N N 2.785 121.506 118.700 0.034 0.000 2.004 719 N HA -0.023 4.717 4.740 -0.001 0.000 0.196 719 N C 1.371 176.886 175.510 0.009 0.000 1.064 719 N CA 1.691 54.753 53.050 0.019 0.000 0.855 719 N CB -0.849 37.648 38.487 0.015 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 0.450 4.410 3.960 -0.001 0.000 0.280 720 G HA3 0.450 4.410 3.960 -0.001 0.000 0.280 720 G C -0.569 174.329 174.900 -0.004 0.000 0.758 720 G CA -0.162 44.936 45.100 -0.003 0.000 1.993 720 G HN 0.339 nan 8.290 nan 0.000 0.564 721 I N -0.269 120.297 120.570 -0.008 0.000 3.095 721 I HA 0.406 4.576 4.170 -0.001 0.000 0.310 721 I C -0.310 175.789 176.117 -0.030 0.000 1.196 721 I CA -1.101 60.194 61.300 -0.009 0.000 0.985 721 I CB 3.040 41.049 38.000 0.014 0.000 1.250 721 I HN 0.116 nan 8.210 nan 0.000 0.446 722 K N 4.354 124.735 120.400 -0.030 0.000 2.602 722 K HA 0.238 4.558 4.320 -0.001 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 0.374 32.854 32.500 -0.034 0.000 1.534 722 K HN 0.454 nan 8.250 nan 0.000 0.560 723 K N 2.253 122.605 120.400 -0.081 0.000 2.117 723 K HA 0.347 4.667 4.320 -0.001 0.000 0.240 723 K C -0.297 176.238 176.600 -0.109 0.000 1.031 723 K CA -0.371 55.879 56.287 -0.062 0.000 0.909 723 K CB 0.856 33.335 32.500 -0.035 0.000 1.097 723 K HN 0.286 nan 8.250 nan 0.000 0.492 724 I N 0.990 121.545 120.570 -0.026 0.000 2.533 724 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 724 I C -0.261 175.915 176.117 0.099 0.000 1.056 724 I CA -1.188 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 6.112 127.395 121.223 0.100 0.000 2.562 725 L HA 0.086 4.425 4.340 -0.001 0.000 0.271 725 L C 0.119 177.065 176.870 0.127 0.000 1.167 725 L CA 0.577 55.579 54.840 0.269 0.000 0.917 725 L CB 0.444 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 -0.001 0.000 0.318 726 I C -0.149 176.070 176.117 0.170 0.000 1.282 726 I CA 0.366 61.676 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 -0.045 0.000 2.643 727 F HA 0.670 5.196 4.527 -0.001 0.000 0.314 727 F C -0.072 175.694 175.800 -0.056 0.000 1.096 727 F CA -0.964 57.006 58.000 -0.049 0.000 0.953 727 F CB 1.985 40.947 39.000 -0.063 0.000 1.345 727 F HN -0.363 nan 8.300 nan 0.000 0.468 728 S N 3.487 118.908 115.700 -0.465 0.000 2.927 728 S HA 0.251 4.721 4.470 -0.001 0.000 0.136 728 S C -1.660 172.706 174.600 -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 62.711 63.200 -0.138 0.000 1.612 728 S HN 0.463 nan 8.310 nan 0.000 0.579 729 K N 1.815 121.941 120.400 -0.457 0.000 2.139 729 K HA 0.582 4.901 4.320 -0.001 0.000 0.243 729 K C 0.099 176.578 176.600 -0.202 0.000 0.983 729 K CA -0.846 55.226 56.287 -0.359 0.000 0.890 729 K CB 0.658 32.941 32.500 -0.361 0.000 1.090 729 K HN 0.300 nan 8.250 nan 0.000 0.445 730 K N 0.064 120.303 120.400 -0.268 0.000 2.102 730 K HA 0.187 4.506 4.320 -0.001 0.000 0.244 730 K C 1.529 178.011 176.600 -0.197 0.000 1.021 730 K CA -0.146 55.997 56.287 -0.240 0.000 0.913 730 K CB 0.480 32.694 32.500 -0.477 0.000 1.062 730 K HN 0.812 nan 8.250 nan 0.000 0.485 731 G N 0.577 109.351 108.800 -0.043 0.000 2.432 731 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 731 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 731 G C 1.192 176.105 174.900 0.022 0.000 1.135 731 G CA 1.065 46.156 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 -0.048 0.000 2.511 732 Y HA 0.425 4.974 4.550 -0.001 0.000 0.279 732 Y C 1.540 177.431 175.900 -0.016 0.000 1.157 732 Y CA -0.228 57.851 58.100 -0.036 0.000 1.300 732 Y CB -0.141 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 0.770 120.701 120.200 -0.449 0.000 2.349 733 E HA 0.283 4.633 4.350 -0.001 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 0.078 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 -1.613 118.929 120.570 -0.046 0.000 3.357 734 I HA 0.326 4.495 4.170 -0.001 0.000 0.267 734 I C 0.869 177.008 176.117 0.036 0.000 1.061 734 I CA -0.212 61.104 61.300 0.026 0.000 1.727 734 I CB 1.132 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 -0.001 0.000 0.244 735 G HA3 0.000 3.960 3.960 -0.001 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