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 1zcj_1_A DATA FIRST_RESID 261 DATA SEQUENCE SGQAKALQYA FFAEKSANKW STPSGASWKT ASAQPVSSVG VLGLGTMGRG DATA SEQUENCE IAISFARVGI SVVAVESDPK QLDAAKKIIT FTLEKEASRA HQNGQASAKP DATA SEQUENCE KLRFSSSTKE LSTVDLVVEA VFEDMNLKKK VFAELSALCK PGAFLCTNTS DATA SEQUENCE ALNVDDIASS TDRPQLVIGT HFFSPAHVMR LLEVIPSRYS SPTTIATVMS DATA SEQUENCE LSKKIGKIGV VVGNCYGFVG NRMLAPYYNQ GFFLLEEGSK PEDVDGVLEE DATA SEQUENCE FGFKMGPFRV SDLAGLDVGW KIRKGQGLTG PSLPPGTPVR KRGNSRYSPL DATA SEQUENCE GDMLCEAGRF GQKTGKGWYQ YDKPLGRIHK PDPWLSTFLS QYREVHHIEQ DATA SEQUENCE RTISKEEILE RCLYSLINEA FRILEEGMAA RPEHIDVIYL HGYGWPRHKG DATA SEQUENCE GPMFYAASVG LPTVLEKLQK YYRQNPDIPQ LEPSDYLRRL VAQGSPPLKE DATA SEQUENCE WQSLAGPHG 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 261 S HA 0.000 nan 4.470 nan 0.000 0.327 261 S C 0.000 174.664 174.600 0.106 0.000 1.055 261 S CA 0.000 58.247 58.200 0.078 0.000 1.107 261 S CB 0.000 63.241 63.200 0.068 0.000 0.593 262 G N 1.810 110.676 108.800 0.110 0.000 2.440 262 G HA2 -0.212 3.754 3.960 0.009 0.000 0.218 262 G HA3 -0.212 3.754 3.960 0.009 0.000 0.218 262 G C 1.060 176.075 174.900 0.192 0.000 1.154 262 G CA 1.349 46.542 45.100 0.155 0.000 0.767 262 G HN 0.854 nan 8.290 nan 0.000 0.552 263 Q N -0.057 119.825 119.800 0.136 0.000 2.123 263 Q HA 0.126 4.471 4.340 0.009 0.000 0.199 263 Q C 2.839 178.892 176.000 0.089 0.000 0.966 263 Q CA 1.209 57.081 55.803 0.114 0.000 0.845 263 Q CB -0.278 28.501 28.738 0.069 0.000 0.907 263 Q HN 0.398 nan 8.270 nan 0.000 0.439 264 A N 1.220 124.096 122.820 0.093 0.000 1.908 264 A HA -0.253 4.073 4.320 0.009 0.000 0.218 264 A C 1.938 179.593 177.584 0.118 0.000 1.181 264 A CA 1.870 53.965 52.037 0.097 0.000 0.627 264 A CB -0.413 18.645 19.000 0.096 0.000 0.818 264 A HN 0.340 nan 8.150 nan 0.000 0.445 265 K N -0.436 120.060 120.400 0.160 0.000 2.057 265 K HA -0.021 4.304 4.320 0.009 0.000 0.207 265 K C 2.326 178.999 176.600 0.121 0.000 1.049 265 K CA 1.089 57.511 56.287 0.225 0.000 0.931 265 K CB -0.333 32.365 32.500 0.330 0.000 0.714 265 K HN 0.445 nan 8.250 nan 0.000 0.440 266 A N 1.359 124.194 122.820 0.025 0.000 1.902 266 A HA -0.139 4.187 4.320 0.009 0.000 0.217 266 A C 2.124 179.499 177.584 -0.348 0.000 1.181 266 A CA 1.308 53.051 52.037 -0.490 0.000 0.623 266 A CB -0.626 18.295 19.000 -0.131 0.000 0.818 266 A HN 0.150 nan 8.150 nan 0.000 0.443 267 L N -1.287 119.832 121.223 -0.173 0.000 2.056 267 L HA -0.189 4.156 4.340 0.009 0.000 0.207 267 L C 2.879 179.635 176.870 -0.190 0.000 1.078 267 L CA 1.139 55.811 54.840 -0.279 0.000 0.749 267 L CB -0.492 41.483 42.059 -0.141 0.000 0.901 267 L HN 0.284 nan 8.230 nan 0.000 0.433 268 Q N -0.636 119.215 119.800 0.084 0.000 2.050 268 Q HA -0.248 4.098 4.340 0.009 0.000 0.202 268 Q C 2.012 178.118 176.000 0.177 0.000 0.980 268 Q CA 1.796 57.755 55.803 0.259 0.000 0.840 268 Q CB -0.672 28.227 28.738 0.268 0.000 0.898 268 Q HN 0.494 nan 8.270 nan 0.000 0.424 269 Y N 0.445 120.694 120.300 -0.084 0.000 2.097 269 Y HA -0.264 4.292 4.550 0.010 0.000 0.282 269 Y C 2.053 177.832 175.900 -0.202 0.000 1.152 269 Y CA 2.100 60.112 58.100 -0.147 0.000 1.136 269 Y CB -0.501 37.678 38.460 -0.468 0.000 0.975 269 Y HN 0.111 nan 8.280 nan 0.000 0.498 270 A N -0.270 122.385 122.820 -0.275 0.000 1.933 270 A HA -0.166 4.159 4.320 0.009 0.000 0.218 270 A C 2.033 179.374 177.584 -0.404 0.000 1.175 270 A CA 1.639 53.443 52.037 -0.388 0.000 0.628 270 A CB -1.412 17.329 19.000 -0.431 0.000 0.814 270 A HN 0.529 nan 8.150 nan 0.000 0.444 271 F N -1.353 118.332 119.950 -0.441 0.000 2.161 271 F HA -0.093 4.439 4.527 0.009 0.000 0.300 271 F C 1.414 176.693 175.800 -0.868 0.000 1.089 271 F CA 1.320 58.871 58.000 -0.749 0.000 1.282 271 F CB -0.423 37.864 39.000 -1.188 0.000 1.010 271 F HN 0.254 nan 8.300 nan 0.000 0.485 272 F N -1.529 118.453 119.950 0.054 0.000 2.661 272 F HA 0.426 4.958 4.527 0.009 0.000 0.306 272 F C 1.842 177.545 175.800 -0.162 0.000 1.094 272 F CA -0.108 57.868 58.000 -0.040 0.000 1.254 272 F CB -1.222 37.763 39.000 -0.025 0.000 1.040 272 F HN -0.113 nan 8.300 nan 0.000 0.562 273 A N 0.980 123.674 122.820 -0.210 0.000 1.948 273 A HA -0.258 4.067 4.320 0.009 0.000 0.220 273 A C 2.255 179.758 177.584 -0.135 0.000 1.177 273 A CA 2.145 53.964 52.037 -0.363 0.000 0.636 273 A CB -0.718 17.953 19.000 -0.549 0.000 0.815 273 A HN 0.561 nan 8.150 nan 0.000 0.449 274 E N -0.549 119.620 120.200 -0.053 0.000 2.171 274 E HA -0.262 4.093 4.350 0.009 0.000 0.197 274 E C 1.425 177.961 176.600 -0.107 0.000 0.997 274 E CA 1.265 57.597 56.400 -0.112 0.000 0.810 274 E CB -0.292 29.279 29.700 -0.215 0.000 0.738 274 E HN 0.332 nan 8.360 nan 0.000 0.467 275 K N 1.194 121.560 120.400 -0.056 0.000 2.148 275 K HA -0.076 4.250 4.320 0.009 0.000 0.204 275 K C 2.463 178.990 176.600 -0.121 0.000 1.050 275 K CA 1.461 57.702 56.287 -0.076 0.000 0.942 275 K CB -0.549 31.927 32.500 -0.039 0.000 0.724 275 K HN 0.355 nan 8.250 nan 0.000 0.446 276 S N 0.761 116.409 115.700 -0.086 0.000 2.399 276 S HA -0.086 4.389 4.470 0.009 0.000 0.231 276 S C 2.195 176.808 174.600 0.022 0.000 1.022 276 S CA 1.078 59.254 58.200 -0.040 0.000 0.983 276 S CB -0.254 62.962 63.200 0.027 0.000 0.803 276 S HN 0.245 nan 8.310 nan 0.000 0.480 277 A N 2.496 125.252 122.820 -0.108 0.000 2.019 277 A HA -0.072 4.253 4.320 0.009 0.000 0.219 277 A C 1.999 179.429 177.584 -0.256 0.000 1.164 277 A CA 1.438 53.259 52.037 -0.359 0.000 0.644 277 A CB -1.077 17.741 19.000 -0.304 0.000 0.805 277 A HN 0.770 nan 8.150 nan 0.000 0.449 278 N N -0.127 118.458 118.700 -0.191 0.000 2.289 278 N HA -0.091 4.655 4.740 0.009 0.000 0.184 278 N C 0.188 175.508 175.510 -0.317 0.000 1.016 278 N CA 0.672 53.637 53.050 -0.143 0.000 0.872 278 N CB -0.088 38.301 38.487 -0.164 0.000 0.973 278 N HN 0.387 nan 8.380 nan 0.000 0.433 279 K N 2.280 122.314 120.400 -0.611 0.000 2.307 279 K HA 0.028 4.354 4.320 0.009 0.000 0.240 279 K C -0.455 175.920 176.600 -0.376 0.000 1.214 279 K CA -0.188 55.310 56.287 -1.314 0.000 1.149 279 K CB -0.166 31.661 32.500 -1.122 0.000 1.668 279 K HN 0.312 nan 8.250 nan 0.000 0.314 280 W N 0.987 122.230 121.300 -0.095 0.000 2.375 280 W HA 0.476 5.141 4.660 0.010 0.000 0.336 280 W C -0.313 176.400 176.519 0.324 0.000 1.160 280 W CA -0.832 56.592 57.345 0.131 0.000 1.266 280 W CB 0.495 29.962 29.460 0.012 0.000 1.195 280 W HN 0.242 nan 8.180 nan 0.000 0.599 281 S N 0.760 116.771 115.700 0.519 0.000 2.588 281 S HA 0.653 5.128 4.470 0.009 0.000 0.269 281 S C -0.691 174.144 174.600 0.392 0.000 1.157 281 S CA -0.719 57.678 58.200 0.329 0.000 0.824 281 S CB 1.652 64.952 63.200 0.167 0.000 1.126 281 S HN 0.789 nan 8.310 nan 0.000 0.464 282 T N -2.107 112.633 114.554 0.310 0.000 2.930 282 T HA 0.706 5.061 4.350 0.009 0.000 0.290 282 T C -2.520 172.271 174.700 0.151 0.000 1.052 282 T CA -2.042 60.196 62.100 0.230 0.000 1.017 282 T CB 1.137 70.143 68.868 0.231 0.000 1.137 282 T HN 0.293 nan 8.240 nan 0.000 0.511 283 P HA -0.087 nan 4.420 nan 0.000 0.219 283 P C 1.702 179.094 177.300 0.153 0.000 1.146 283 P CA 1.138 64.296 63.100 0.096 0.000 0.808 283 P CB -0.057 31.704 31.700 0.102 0.000 0.779 284 S N -1.904 113.877 115.700 0.135 0.000 2.515 284 S HA 0.131 4.606 4.470 0.009 0.000 0.231 284 S C 1.694 176.359 174.600 0.108 0.000 0.987 284 S CA 0.825 59.096 58.200 0.118 0.000 0.936 284 S CB -1.169 62.086 63.200 0.092 0.000 0.766 284 S HN 0.295 nan 8.310 nan 0.000 0.528 285 G N 0.476 109.343 108.800 0.112 0.000 2.163 285 G HA2 0.002 3.968 3.960 0.009 0.000 0.213 285 G HA3 0.002 3.968 3.960 0.009 0.000 0.213 285 G C 0.231 175.170 174.900 0.066 0.000 0.991 285 G CA -0.144 45.002 45.100 0.077 0.000 0.653 285 G HN 1.221 nan 8.290 nan 0.000 0.518 286 A N -0.261 122.641 122.820 0.138 0.000 2.520 286 A HA 0.705 5.030 4.320 0.009 0.000 0.235 286 A C 0.738 178.335 177.584 0.021 0.000 1.065 286 A CA 1.399 53.550 52.037 0.189 0.000 0.764 286 A CB 0.713 19.957 19.000 0.408 0.000 1.002 286 A HN 1.816 nan 8.150 nan 0.000 0.502 287 S N 1.261 116.745 115.700 -0.360 0.000 2.535 287 S HA 0.432 4.908 4.470 0.009 0.000 0.272 287 S C 0.509 174.371 174.600 -1.230 0.000 1.149 287 S CA -0.126 57.593 58.200 -0.803 0.000 0.888 287 S CB 0.513 63.439 63.200 -0.457 0.000 1.110 287 S HN 1.234 nan 8.310 nan 0.000 0.463 288 W N 4.578 124.774 121.300 -1.839 0.000 2.359 288 W HA -0.091 4.575 4.660 0.009 0.000 0.275 288 W C 0.650 176.901 176.519 -0.446 0.000 1.217 288 W CA 1.120 57.812 57.345 -1.088 0.000 1.196 288 W CB -0.793 28.147 29.460 -0.867 0.000 1.129 288 W HN 0.703 nan 8.180 nan 0.000 0.566 289 K N 0.537 120.145 120.400 -1.321 0.000 2.288 289 K HA -0.070 4.255 4.320 0.009 0.000 0.201 289 K C 1.971 178.228 176.600 -0.572 0.000 1.048 289 K CA 2.180 57.743 56.287 -1.207 0.000 0.956 289 K CB -0.060 31.823 32.500 -1.028 0.000 0.746 289 K HN 0.302 nan 8.250 nan 0.000 0.461 290 T N -3.721 110.592 114.554 -0.402 0.000 2.993 290 T HA 0.349 4.704 4.350 0.009 0.000 0.260 290 T C 0.412 175.060 174.700 -0.086 0.000 0.939 290 T CA -0.433 61.543 62.100 -0.206 0.000 0.886 290 T CB 0.514 69.281 68.868 -0.168 0.000 1.209 290 T HN 0.032 nan 8.240 nan 0.000 0.518 291 A N 1.244 124.034 122.820 -0.049 0.000 2.279 291 A HA 0.806 5.131 4.320 0.009 0.000 0.303 291 A C -0.061 177.611 177.584 0.147 0.000 1.108 291 A CA -0.507 51.610 52.037 0.132 0.000 0.830 291 A CB 0.878 20.109 19.000 0.384 0.000 1.106 291 A HN 0.321 nan 8.150 nan 0.000 0.493 292 S N -0.488 115.305 115.700 0.155 0.000 2.548 292 S HA 0.686 5.162 4.470 0.009 0.000 0.286 292 S C -0.067 174.611 174.600 0.131 0.000 1.098 292 S CA -0.098 58.180 58.200 0.130 0.000 0.930 292 S CB 1.777 65.028 63.200 0.085 0.000 1.070 292 S HN 1.333 nan 8.310 nan 0.000 0.480 293 A N 2.280 125.165 122.820 0.108 0.000 2.371 293 A HA 0.565 4.891 4.320 0.009 0.000 0.257 293 A C -0.072 177.555 177.584 0.072 0.000 1.089 293 A CA -0.340 51.734 52.037 0.062 0.000 0.794 293 A CB 0.243 19.268 19.000 0.041 0.000 1.029 293 A HN 0.630 nan 8.150 nan 0.000 0.488 294 Q N 0.626 120.469 119.800 0.072 0.000 2.230 294 Q HA 0.382 4.727 4.340 0.009 0.000 0.248 294 Q C -2.380 173.679 176.000 0.099 0.000 0.915 294 Q CA -1.863 54.025 55.803 0.141 0.000 0.900 294 Q CB 0.816 29.755 28.738 0.335 0.000 1.229 294 Q HN 0.433 nan 8.270 nan 0.000 0.439 295 P HA 0.030 nan 4.420 nan 0.000 0.265 295 P C -0.952 176.409 177.300 0.101 0.000 1.193 295 P CA 0.105 63.252 63.100 0.079 0.000 0.765 295 P CB 0.507 32.247 31.700 0.067 0.000 0.823 296 V N 2.822 122.781 119.914 0.074 0.000 2.443 296 V HA 0.210 4.335 4.120 0.009 0.000 0.293 296 V C 0.899 177.025 176.094 0.053 0.000 1.021 296 V CA 0.005 62.350 62.300 0.074 0.000 0.848 296 V CB 1.379 33.238 31.823 0.059 0.000 0.998 296 V HN 0.672 nan 8.190 nan 0.000 0.424 297 S N 1.754 117.476 115.700 0.037 0.000 2.526 297 S HA 0.201 4.676 4.470 0.009 0.000 0.220 297 S C 0.613 175.213 174.600 0.000 0.000 1.017 297 S CA 0.264 58.479 58.200 0.024 0.000 0.930 297 S CB 0.441 63.653 63.200 0.020 0.000 0.856 297 S HN 0.882 nan 8.310 nan 0.000 0.497 298 S N 0.406 116.093 115.700 -0.022 0.000 2.538 298 S HA 0.806 5.282 4.470 0.009 0.000 0.288 298 S C -1.092 173.436 174.600 -0.121 0.000 1.108 298 S CA -0.673 57.489 58.200 -0.063 0.000 0.971 298 S CB 2.007 65.175 63.200 -0.054 0.000 1.041 298 S HN 0.180 nan 8.310 nan 0.000 0.483 299 V N 1.957 121.746 119.914 -0.208 0.000 2.638 299 V HA 0.765 4.891 4.120 0.009 0.000 0.306 299 V C 0.663 176.578 176.094 -0.298 0.000 1.052 299 V CA -0.371 61.716 62.300 -0.356 0.000 0.885 299 V CB 1.948 33.285 31.823 -0.810 0.000 0.999 299 V HN 1.199 nan 8.190 nan 0.000 0.424 300 G N 2.865 111.520 108.800 -0.241 0.000 2.356 300 G HA2 0.573 4.538 3.960 0.009 0.000 0.298 300 G HA3 0.573 4.538 3.960 0.009 0.000 0.298 300 G C -0.950 173.832 174.900 -0.196 0.000 1.145 300 G CA -0.344 44.642 45.100 -0.189 0.000 0.850 300 G HN 0.568 nan 8.290 nan 0.000 0.487 301 V N 3.209 123.034 119.914 -0.149 0.000 2.407 301 V HA 0.367 4.493 4.120 0.009 0.000 0.291 301 V C -0.576 175.487 176.094 -0.052 0.000 1.018 301 V CA -0.750 61.492 62.300 -0.096 0.000 0.842 301 V CB 1.339 33.121 31.823 -0.068 0.000 0.996 301 V HN 0.644 nan 8.190 nan 0.000 0.426 302 L N 4.901 126.104 121.223 -0.034 0.000 2.298 302 L HA 0.942 5.288 4.340 0.009 0.000 0.284 302 L C 0.248 177.134 176.870 0.026 0.000 1.013 302 L CA 0.555 55.387 54.840 -0.013 0.000 0.824 302 L CB 1.088 43.122 42.059 -0.041 0.000 1.221 302 L HN 0.961 nan 8.230 nan 0.000 0.418 303 G N 5.187 114.012 108.800 0.041 0.000 3.380 303 G HA2 -0.092 3.874 3.960 0.009 0.000 0.685 303 G HA3 -0.092 3.874 3.960 0.009 0.000 0.685 303 G C -0.729 174.204 174.900 0.055 0.000 1.136 303 G CA -0.364 44.772 45.100 0.061 0.000 1.011 303 G HN 0.683 nan 8.290 nan 0.000 0.471 304 L N 2.858 124.116 121.223 0.060 0.000 3.030 304 L HA 0.450 4.796 4.340 0.009 0.000 0.252 304 L C 1.556 178.453 176.870 0.045 0.000 1.316 304 L CA -0.083 54.794 54.840 0.061 0.000 0.975 304 L CB 0.305 42.421 42.059 0.095 0.000 1.357 304 L HN 0.733 nan 8.230 nan 0.000 0.534 305 G N -0.571 108.256 108.800 0.046 0.000 2.525 305 G HA2 0.028 3.993 3.960 0.009 0.000 0.276 305 G HA3 0.028 3.993 3.960 0.009 0.000 0.276 305 G C 1.029 175.948 174.900 0.032 0.000 1.388 305 G CA 0.348 45.471 45.100 0.039 0.000 1.050 305 G HN 0.200 nan 8.290 nan 0.000 0.520 306 T N -0.716 113.857 114.554 0.031 0.000 2.685 306 T HA -0.212 4.143 4.350 0.009 0.000 0.268 306 T C 2.419 177.139 174.700 0.032 0.000 1.034 306 T CA 2.108 64.226 62.100 0.030 0.000 1.149 306 T CB -0.298 68.593 68.868 0.037 0.000 0.860 306 T HN 0.250 nan 8.240 nan 0.000 0.449 307 M N 0.277 119.898 119.600 0.035 0.000 2.098 307 M HA 0.093 4.578 4.480 0.009 0.000 0.262 307 M C 2.852 179.131 176.300 -0.035 0.000 1.072 307 M CA 1.795 57.104 55.300 0.016 0.000 1.133 307 M CB -1.651 30.976 32.600 0.044 0.000 1.344 307 M HN 0.471 nan 8.290 nan 0.000 0.414 308 G N 0.040 108.835 108.800 -0.009 0.000 2.422 308 G HA2 -0.208 3.758 3.960 0.009 0.000 0.218 308 G HA3 -0.208 3.758 3.960 0.009 0.000 0.218 308 G C 1.795 176.689 174.900 -0.010 0.000 1.146 308 G CA 0.457 45.544 45.100 -0.023 0.000 0.769 308 G HN 0.399 nan 8.290 nan 0.000 0.547 309 R N 0.036 120.544 120.500 0.014 0.000 2.080 309 R HA -0.074 4.271 4.340 0.009 0.000 0.236 309 R C 2.942 179.244 176.300 0.004 0.000 1.137 309 R CA 1.274 57.389 56.100 0.025 0.000 0.943 309 R CB -0.753 29.554 30.300 0.013 0.000 0.846 309 R HN 0.360 nan 8.270 nan 0.000 0.431 310 G N 1.033 109.833 108.800 0.000 0.000 2.422 310 G HA2 -0.218 3.748 3.960 0.009 0.000 0.218 310 G HA3 -0.218 3.748 3.960 0.009 0.000 0.218 310 G C 1.470 176.352 174.900 -0.030 0.000 1.146 310 G CA 0.553 45.684 45.100 0.050 0.000 0.769 310 G HN 0.169 nan 8.290 nan 0.000 0.547 311 I N 1.262 121.736 120.570 -0.159 0.000 2.202 311 I HA -0.132 4.043 4.170 0.009 0.000 0.242 311 I C 3.274 179.396 176.117 0.009 0.000 1.091 311 I CA 0.971 62.090 61.300 -0.301 0.000 1.368 311 I CB -0.176 37.523 38.000 -0.503 0.000 1.058 311 I HN 0.233 nan 8.210 nan 0.000 0.410 312 A N 0.955 123.798 122.820 0.038 0.000 1.902 312 A HA -0.168 4.157 4.320 0.009 0.000 0.217 312 A C 2.294 179.928 177.584 0.084 0.000 1.181 312 A CA 1.484 53.571 52.037 0.085 0.000 0.623 312 A CB -0.844 18.171 19.000 0.024 0.000 0.818 312 A HN 0.371 nan 8.150 nan 0.000 0.443 313 I N -0.032 120.571 120.570 0.054 0.000 2.208 313 I HA -0.256 3.919 4.170 0.009 0.000 0.245 313 I C 2.687 178.829 176.117 0.043 0.000 1.097 313 I CA 1.509 62.843 61.300 0.056 0.000 1.363 313 I CB -0.279 37.759 38.000 0.063 0.000 1.051 313 I HN 0.235 nan 8.210 nan 0.000 0.413 314 S N 0.503 116.200 115.700 -0.005 0.000 2.370 314 S HA -0.167 4.309 4.470 0.009 0.000 0.226 314 S C 1.828 176.333 174.600 -0.160 0.000 1.033 314 S CA 1.569 59.701 58.200 -0.113 0.000 1.011 314 S CB -0.406 62.660 63.200 -0.223 0.000 0.852 314 S HN 0.277 nan 8.310 nan 0.000 0.457 315 F N 1.517 121.460 119.950 -0.012 0.000 2.187 315 F HA 0.135 4.666 4.527 0.008 0.000 0.295 315 F C 2.529 178.316 175.800 -0.022 0.000 1.091 315 F CA 0.609 58.600 58.000 -0.015 0.000 1.308 315 F CB -0.786 38.195 39.000 -0.033 0.000 1.030 315 F HN 0.167 nan 8.300 nan 0.000 0.487 316 A N 0.738 123.648 122.820 0.150 0.000 1.968 316 A HA -0.163 4.162 4.320 0.009 0.000 0.217 316 A C 2.142 179.753 177.584 0.046 0.000 1.169 316 A CA 1.434 53.512 52.037 0.068 0.000 0.638 316 A CB -0.756 18.257 19.000 0.021 0.000 0.812 316 A HN 0.476 nan 8.150 nan 0.000 0.446 317 R N 0.099 120.623 120.500 0.040 0.000 2.307 317 R HA 0.040 4.385 4.340 0.009 0.000 0.199 317 R C 0.779 177.090 176.300 0.018 0.000 1.000 317 R CA 1.255 57.370 56.100 0.024 0.000 1.023 317 R CB -0.599 29.714 30.300 0.021 0.000 0.908 317 R HN 0.488 nan 8.270 nan 0.000 0.473 318 V N -2.942 116.988 119.914 0.027 0.000 3.177 318 V HA 0.540 4.666 4.120 0.009 0.000 0.342 318 V C 0.925 177.041 176.094 0.037 0.000 1.379 318 V CA -0.098 62.216 62.300 0.024 0.000 1.191 318 V CB 0.042 31.873 31.823 0.013 0.000 1.167 318 V HN 0.381 nan 8.190 nan 0.000 0.471 319 G N 1.017 109.839 108.800 0.036 0.000 2.148 319 G HA2 -0.268 3.697 3.960 0.009 0.000 0.254 319 G HA3 -0.268 3.697 3.960 0.009 0.000 0.254 319 G C 0.043 174.965 174.900 0.036 0.000 0.981 319 G CA 0.458 45.575 45.100 0.028 0.000 0.670 319 G HN 0.628 nan 8.290 nan 0.000 0.528 320 I N 1.685 122.295 120.570 0.066 0.000 2.588 320 I HA 0.205 4.381 4.170 0.009 0.000 0.283 320 I C 0.960 177.091 176.117 0.024 0.000 1.119 320 I CA -0.047 61.294 61.300 0.068 0.000 1.419 320 I CB 1.139 39.232 38.000 0.156 0.000 1.394 320 I HN 0.083 nan 8.210 nan 0.000 0.562 321 S N 5.204 120.898 115.700 -0.009 0.000 2.465 321 S HA 0.206 4.682 4.470 0.009 0.000 0.280 321 S C -0.202 174.351 174.600 -0.079 0.000 1.232 321 S CA -0.514 57.661 58.200 -0.041 0.000 1.066 321 S CB 0.365 63.540 63.200 -0.041 0.000 0.929 321 S HN 0.298 nan 8.310 nan 0.000 0.494 322 V N 5.037 124.890 119.914 -0.102 0.000 2.459 322 V HA 0.407 4.532 4.120 0.009 0.000 0.295 322 V C -0.231 175.744 176.094 -0.200 0.000 1.029 322 V CA -0.680 61.528 62.300 -0.152 0.000 0.874 322 V CB 1.927 33.674 31.823 -0.126 0.000 0.985 322 V HN 0.605 nan 8.190 nan 0.000 0.438 323 V N 4.262 124.059 119.914 -0.195 0.000 2.313 323 V HA 0.657 4.783 4.120 0.009 0.000 0.278 323 V C 0.403 176.378 176.094 -0.198 0.000 1.017 323 V CA -0.572 61.614 62.300 -0.191 0.000 0.823 323 V CB 1.365 33.112 31.823 -0.127 0.000 1.010 323 V HN 0.948 nan 8.190 nan 0.000 0.443 324 A N 5.323 127.971 122.820 -0.287 0.000 2.252 324 A HA 0.785 5.111 4.320 0.009 0.000 0.309 324 A C -0.507 177.080 177.584 0.005 0.000 1.285 324 A CA -0.387 51.543 52.037 -0.178 0.000 0.900 324 A CB 0.861 19.672 19.000 -0.316 0.000 1.157 324 A HN 0.640 nan 8.150 nan 0.000 0.536 325 V N 2.640 122.569 119.914 0.026 0.000 2.487 325 V HA 0.583 4.708 4.120 0.009 0.000 0.298 325 V C -0.500 175.634 176.094 0.067 0.000 1.028 325 V CA -0.437 61.893 62.300 0.051 0.000 0.860 325 V CB 1.632 33.457 31.823 0.003 0.000 0.991 325 V HN 0.993 nan 8.190 nan 0.000 0.427 326 E N 2.613 122.861 120.200 0.081 0.000 2.265 326 E HA 0.436 4.792 4.350 0.009 0.000 0.262 326 E C 0.282 176.907 176.600 0.041 0.000 0.889 326 E CA -0.293 56.142 56.400 0.060 0.000 0.789 326 E CB 2.097 31.835 29.700 0.064 0.000 1.221 326 E HN 0.430 nan 8.360 nan 0.000 0.414 327 S N 2.886 118.606 115.700 0.034 0.000 2.423 327 S HA -0.093 4.383 4.470 0.009 0.000 0.231 327 S C 0.376 174.986 174.600 0.016 0.000 1.014 327 S CA 0.969 59.183 58.200 0.024 0.000 0.965 327 S CB -0.207 63.008 63.200 0.027 0.000 0.785 327 S HN 0.688 nan 8.310 nan 0.000 0.495 328 D N 1.439 121.848 120.400 0.014 0.000 2.325 328 D HA 0.204 4.849 4.640 0.009 0.000 0.251 328 D C -1.797 174.500 176.300 -0.005 0.000 1.196 328 D CA -2.169 51.831 54.000 0.001 0.000 0.866 328 D CB 1.187 41.984 40.800 -0.005 0.000 1.101 328 D HN -0.092 nan 8.370 nan 0.000 0.476 329 P HA -0.222 nan 4.420 nan 0.000 0.215 329 P C 1.106 178.389 177.300 -0.030 0.000 1.157 329 P CA 1.458 64.547 63.100 -0.018 0.000 0.874 329 P CB 0.139 31.829 31.700 -0.018 0.000 0.790 330 K N -0.132 120.251 120.400 -0.029 0.000 2.026 330 K HA -0.254 4.071 4.320 0.009 0.000 0.208 330 K C 2.352 178.929 176.600 -0.039 0.000 1.048 330 K CA 1.649 57.915 56.287 -0.036 0.000 0.929 330 K CB -0.394 32.086 32.500 -0.032 0.000 0.713 330 K HN -0.068 nan 8.250 nan 0.000 0.439 331 Q N 0.661 120.444 119.800 -0.028 0.000 2.084 331 Q HA -0.163 4.183 4.340 0.009 0.000 0.202 331 Q C 2.042 178.024 176.000 -0.029 0.000 0.978 331 Q CA 1.517 57.307 55.803 -0.023 0.000 0.844 331 Q CB -0.204 28.530 28.738 -0.006 0.000 0.898 331 Q HN 0.391 nan 8.270 nan 0.000 0.426 332 L N 0.445 121.651 121.223 -0.028 0.000 2.056 332 L HA -0.122 4.223 4.340 0.009 0.000 0.207 332 L C 1.740 178.535 176.870 -0.125 0.000 1.078 332 L CA 2.573 57.389 54.840 -0.040 0.000 0.749 332 L CB -0.842 41.209 42.059 -0.013 0.000 0.901 332 L HN 0.387 nan 8.230 nan 0.000 0.433 333 D N -0.539 119.795 120.400 -0.109 0.000 2.092 333 D HA -0.221 4.425 4.640 0.009 0.000 0.193 333 D C 2.121 178.335 176.300 -0.143 0.000 0.994 333 D CA 1.637 55.555 54.000 -0.137 0.000 0.828 333 D CB -0.095 40.650 40.800 -0.092 0.000 0.963 333 D HN 0.459 nan 8.370 nan 0.000 0.450 334 A N 0.455 123.215 122.820 -0.099 0.000 1.902 334 A HA -0.001 4.325 4.320 0.009 0.000 0.217 334 A C 2.396 179.926 177.584 -0.090 0.000 1.181 334 A CA 2.295 54.281 52.037 -0.085 0.000 0.623 334 A CB -1.200 17.765 19.000 -0.060 0.000 0.818 334 A HN 0.374 nan 8.150 nan 0.000 0.443 335 A N -0.154 122.616 122.820 -0.084 0.000 1.877 335 A HA -0.176 4.149 4.320 0.009 0.000 0.216 335 A C 2.096 179.605 177.584 -0.125 0.000 1.186 335 A CA 1.867 53.875 52.037 -0.047 0.000 0.620 335 A CB -0.514 18.500 19.000 0.024 0.000 0.822 335 A HN 0.542 nan 8.150 nan 0.000 0.443 336 K N -0.075 120.076 120.400 -0.415 0.000 2.059 336 K HA -0.208 4.118 4.320 0.009 0.000 0.212 336 K C 2.099 178.523 176.600 -0.293 0.000 1.050 336 K CA 1.953 57.750 56.287 -0.818 0.000 0.927 336 K CB -0.217 31.712 32.500 -0.951 0.000 0.714 336 K HN 0.447 nan 8.250 nan 0.000 0.447 337 K N 0.392 120.686 120.400 -0.177 0.000 2.097 337 K HA -0.087 4.238 4.320 0.009 0.000 0.205 337 K C 2.167 178.777 176.600 0.016 0.000 1.050 337 K CA 1.197 57.446 56.287 -0.064 0.000 0.938 337 K CB -0.099 32.355 32.500 -0.076 0.000 0.718 337 K HN 0.134 nan 8.250 nan 0.000 0.442 338 I N 0.759 121.324 120.570 -0.008 0.000 2.333 338 I HA -0.212 3.963 4.170 0.009 0.000 0.246 338 I C 2.189 178.355 176.117 0.082 0.000 1.106 338 I CA 0.890 62.206 61.300 0.026 0.000 1.411 338 I CB -0.103 37.881 38.000 -0.026 0.000 1.082 338 I HN 0.052 nan 8.210 nan 0.000 0.420 339 I N 0.237 120.860 120.570 0.090 0.000 2.113 339 I HA -0.301 3.874 4.170 0.009 0.000 0.238 339 I C 2.560 178.768 176.117 0.153 0.000 1.070 339 I CA 1.683 63.068 61.300 0.142 0.000 1.332 339 I CB -0.643 37.533 38.000 0.293 0.000 1.044 339 I HN 0.190 nan 8.210 nan 0.000 0.402 340 T N 0.886 115.544 114.554 0.173 0.000 2.665 340 T HA -0.258 4.098 4.350 0.009 0.000 0.268 340 T C 1.716 176.483 174.700 0.111 0.000 1.035 340 T CA 1.806 63.990 62.100 0.141 0.000 1.151 340 T CB -0.528 68.410 68.868 0.115 0.000 0.862 340 T HN 0.252 nan 8.240 nan 0.000 0.438 341 F N 1.828 121.780 119.950 0.004 0.000 2.095 341 F HA -0.191 4.341 4.527 0.007 0.000 0.298 341 F C 2.518 178.318 175.800 0.000 0.000 1.104 341 F CA 1.578 59.575 58.000 -0.004 0.000 1.232 341 F CB -0.733 38.256 39.000 -0.018 0.000 0.987 341 F HN 0.091 nan 8.300 nan 0.000 0.475 342 T N 1.290 115.929 114.554 0.142 0.000 2.701 342 T HA -0.173 4.183 4.350 0.009 0.000 0.263 342 T C 2.167 176.857 174.700 -0.017 0.000 1.040 342 T CA 1.713 63.846 62.100 0.053 0.000 1.147 342 T CB -0.616 68.259 68.868 0.011 0.000 0.865 342 T HN 0.221 nan 8.240 nan 0.000 0.426 343 L N 0.656 121.882 121.223 0.006 0.000 2.042 343 L HA -0.129 4.217 4.340 0.009 0.000 0.210 343 L C 2.763 179.606 176.870 -0.045 0.000 1.076 343 L CA 1.497 56.338 54.840 0.001 0.000 0.749 343 L CB -0.543 41.533 42.059 0.029 0.000 0.893 343 L HN 0.348 nan 8.230 nan 0.000 0.432 344 E N -0.136 120.007 120.200 -0.094 0.000 2.106 344 E HA -0.246 4.110 4.350 0.009 0.000 0.192 344 E C 2.137 178.615 176.600 -0.204 0.000 0.984 344 E CA 0.881 57.196 56.400 -0.141 0.000 0.806 344 E CB 0.021 29.622 29.700 -0.165 0.000 0.750 344 E HN 0.329 nan 8.360 nan 0.000 0.458 345 K N 1.361 121.569 120.400 -0.319 0.000 2.032 345 K HA -0.223 4.103 4.320 0.009 0.000 0.209 345 K C 1.831 178.362 176.600 -0.115 0.000 1.048 345 K CA 1.562 57.674 56.287 -0.292 0.000 0.927 345 K CB 0.075 32.377 32.500 -0.329 0.000 0.712 345 K HN 0.057 nan 8.250 nan 0.000 0.441 346 E N -0.197 119.964 120.200 -0.065 0.000 2.106 346 E HA -0.166 4.190 4.350 0.009 0.000 0.192 346 E C 1.952 178.545 176.600 -0.012 0.000 0.984 346 E CA 0.994 57.385 56.400 -0.016 0.000 0.806 346 E CB -0.074 29.632 29.700 0.010 0.000 0.750 346 E HN 0.451 nan 8.360 nan 0.000 0.458 347 A N 1.320 124.127 122.820 -0.023 0.000 1.898 347 A HA -0.182 4.143 4.320 0.009 0.000 0.216 347 A C 2.343 179.940 177.584 0.021 0.000 1.181 347 A CA 1.792 53.827 52.037 -0.004 0.000 0.620 347 A CB -0.570 18.418 19.000 -0.021 0.000 0.819 347 A HN 0.325 nan 8.150 nan 0.000 0.442 348 S N -0.003 115.694 115.700 -0.006 0.000 2.368 348 S HA -0.172 4.303 4.470 0.009 0.000 0.224 348 S C 2.038 176.663 174.600 0.041 0.000 1.029 348 S CA 1.120 59.339 58.200 0.031 0.000 0.988 348 S CB -0.496 62.691 63.200 -0.021 0.000 0.838 348 S HN 0.586 nan 8.310 nan 0.000 0.462 349 R N 1.610 122.113 120.500 0.005 0.000 2.073 349 R HA 0.027 4.372 4.340 0.009 0.000 0.234 349 R C 2.846 179.151 176.300 0.008 0.000 1.134 349 R CA 1.313 57.415 56.100 0.002 0.000 0.952 349 R CB -1.003 29.296 30.300 -0.002 0.000 0.850 349 R HN 0.564 nan 8.270 nan 0.000 0.433 350 A N 0.787 123.619 122.820 0.020 0.000 1.873 350 A HA -0.289 4.037 4.320 0.009 0.000 0.218 350 A C 2.014 179.624 177.584 0.043 0.000 1.193 350 A CA 2.143 54.196 52.037 0.027 0.000 0.629 350 A CB -0.911 18.108 19.000 0.032 0.000 0.826 350 A HN 0.489 nan 8.150 nan 0.000 0.447 351 H N -0.712 118.347 119.070 -0.018 0.000 2.321 351 H HA -0.134 4.430 4.556 0.013 0.000 0.300 351 H C 2.139 177.459 175.328 -0.013 0.000 1.087 351 H CA 2.155 58.194 56.048 -0.015 0.000 1.319 351 H CB -0.343 29.409 29.762 -0.018 0.000 1.379 351 H HN 0.570 nan 8.280 nan 0.000 0.501 352 Q N -0.438 119.268 119.800 -0.156 0.000 2.234 352 Q HA -0.172 4.173 4.340 0.009 0.000 0.206 352 Q C 1.151 177.062 176.000 -0.148 0.000 0.980 352 Q CA 1.541 57.233 55.803 -0.185 0.000 0.869 352 Q CB -0.023 28.677 28.738 -0.062 0.000 0.912 352 Q HN 0.428 nan 8.270 nan 0.000 0.436 353 N N -1.228 117.414 118.700 -0.098 0.000 2.270 353 N HA 0.089 4.834 4.740 0.009 0.000 0.198 353 N C 0.023 175.492 175.510 -0.068 0.000 1.117 353 N CA 0.773 53.782 53.050 -0.068 0.000 0.845 353 N CB 0.711 39.177 38.487 -0.035 0.000 0.980 353 N HN 0.328 nan 8.380 nan 0.000 0.486 354 G N 0.314 109.054 108.800 -0.100 0.000 2.147 354 G HA2 -0.270 3.695 3.960 0.009 0.000 0.244 354 G HA3 -0.270 3.695 3.960 0.009 0.000 0.244 354 G C -0.310 174.581 174.900 -0.014 0.000 1.005 354 G CA 0.015 45.073 45.100 -0.069 0.000 0.713 354 G HN 0.389 nan 8.290 nan 0.000 0.515 355 Q N -0.262 119.541 119.800 0.005 0.000 2.235 355 Q HA 0.760 5.106 4.340 0.009 0.000 0.256 355 Q C 0.498 176.527 176.000 0.047 0.000 0.951 355 Q CA 0.303 56.118 55.803 0.020 0.000 0.890 355 Q CB 1.656 30.401 28.738 0.012 0.000 1.279 355 Q HN 0.913 nan 8.270 nan 0.000 0.444 356 A N 1.498 124.340 122.820 0.037 0.000 2.488 356 A HA 0.390 4.716 4.320 0.009 0.000 0.249 356 A C -0.215 177.386 177.584 0.029 0.000 1.083 356 A CA 0.014 52.073 52.037 0.037 0.000 0.768 356 A CB 0.275 19.289 19.000 0.023 0.000 1.017 356 A HN 0.455 nan 8.150 nan 0.000 0.496 357 S N 1.578 117.294 115.700 0.027 0.000 2.667 357 S HA 0.544 5.019 4.470 0.009 0.000 0.304 357 S C 0.227 174.828 174.600 0.003 0.000 1.135 357 S CA -0.053 58.157 58.200 0.015 0.000 1.125 357 S CB 0.278 63.489 63.200 0.018 0.000 0.996 357 S HN 1.353 nan 8.310 nan 0.000 0.474 358 A N 4.065 126.888 122.820 0.004 0.000 2.531 358 A HA 0.224 4.549 4.320 0.009 0.000 0.236 358 A C 0.535 178.118 177.584 -0.003 0.000 1.062 358 A CA 0.001 52.038 52.037 0.000 0.000 0.760 358 A CB 0.041 19.043 19.000 0.004 0.000 0.995 358 A HN 0.807 nan 8.150 nan 0.000 0.501 359 K N 3.038 123.434 120.400 -0.007 0.000 2.466 359 K HA 0.108 4.434 4.320 0.009 0.000 0.278 359 K C -2.223 174.376 176.600 -0.002 0.000 1.048 359 K CA -0.925 55.358 56.287 -0.006 0.000 1.088 359 K CB 0.007 32.503 32.500 -0.008 0.000 0.884 359 K HN 0.405 nan 8.250 nan 0.000 0.478 360 P HA -0.009 nan 4.420 nan 0.000 0.265 360 P C -1.196 176.098 177.300 -0.010 0.000 1.193 360 P CA 0.145 63.246 63.100 0.001 0.000 0.765 360 P CB 0.430 32.133 31.700 0.006 0.000 0.823 361 K N 2.950 123.340 120.400 -0.016 0.000 2.219 361 K HA 0.379 4.705 4.320 0.009 0.000 0.280 361 K C -0.492 176.070 176.600 -0.064 0.000 1.104 361 K CA -0.122 56.147 56.287 -0.030 0.000 0.925 361 K CB 0.003 32.490 32.500 -0.022 0.000 1.261 361 K HN 0.401 nan 8.250 nan 0.000 0.445 362 L N 4.439 125.610 121.223 -0.088 0.000 2.528 362 L HA 0.436 4.781 4.340 0.009 0.000 0.267 362 L C -1.204 175.535 176.870 -0.219 0.000 0.961 362 L CA -0.566 54.159 54.840 -0.192 0.000 0.866 362 L CB 1.366 43.317 42.059 -0.179 0.000 1.248 362 L HN 0.665 nan 8.230 nan 0.000 0.404 363 R N 2.760 123.082 120.500 -0.298 0.000 2.854 363 R HA 0.752 5.097 4.340 0.009 0.000 0.271 363 R C -1.901 174.175 176.300 -0.373 0.000 0.994 363 R CA -0.678 55.299 56.100 -0.205 0.000 0.945 363 R CB 2.038 32.296 30.300 -0.071 0.000 1.194 363 R HN 0.257 nan 8.270 nan 0.000 0.476 364 F N -0.174 119.770 119.950 -0.011 0.000 2.556 364 F HA 0.662 5.185 4.527 -0.006 0.000 0.327 364 F C 0.286 176.077 175.800 -0.014 0.000 1.059 364 F CA -0.596 57.396 58.000 -0.012 0.000 0.953 364 F CB 2.601 41.596 39.000 -0.008 0.000 1.227 364 F HN 0.649 nan 8.300 nan 0.000 0.478 365 S N -0.634 115.180 115.700 0.190 0.000 2.550 365 S HA 0.356 4.832 4.470 0.009 0.000 0.270 365 S C 0.188 174.839 174.600 0.085 0.000 1.145 365 S CA -0.139 58.121 58.200 0.100 0.000 0.852 365 S CB 1.377 64.602 63.200 0.043 0.000 1.119 365 S HN 0.706 nan 8.310 nan 0.000 0.465 366 S N 1.372 117.104 115.700 0.052 0.000 2.558 366 S HA 0.209 4.685 4.470 0.009 0.000 0.217 366 S C 0.650 175.264 174.600 0.023 0.000 0.975 366 S CA 0.271 58.492 58.200 0.034 0.000 0.912 366 S CB -0.018 63.194 63.200 0.021 0.000 0.776 366 S HN 0.629 nan 8.310 nan 0.000 0.526 367 S N 1.609 117.320 115.700 0.018 0.000 2.478 367 S HA 0.423 4.898 4.470 0.009 0.000 0.312 367 S C 1.124 175.721 174.600 -0.005 0.000 1.094 367 S CA -0.134 58.070 58.200 0.006 0.000 1.081 367 S CB 1.371 64.573 63.200 0.002 0.000 1.007 367 S HN 0.453 nan 8.310 nan 0.000 0.475 368 T N 2.688 117.235 114.554 -0.012 0.000 2.929 368 T HA -0.029 4.327 4.350 0.009 0.000 0.271 368 T C 1.455 176.134 174.700 -0.036 0.000 1.085 368 T CA 0.759 62.841 62.100 -0.030 0.000 1.125 368 T CB -0.303 68.544 68.868 -0.036 0.000 0.874 368 T HN 0.667 nan 8.240 nan 0.000 0.494 369 K N 0.833 121.218 120.400 -0.025 0.000 2.218 369 K HA -0.091 4.235 4.320 0.009 0.000 0.205 369 K C 1.966 178.548 176.600 -0.030 0.000 1.046 369 K CA 1.118 57.389 56.287 -0.026 0.000 0.933 369 K CB -0.093 32.396 32.500 -0.018 0.000 0.728 369 K HN 0.403 nan 8.250 nan 0.000 0.454 370 E N 0.365 120.548 120.200 -0.028 0.000 2.511 370 E HA -0.063 4.293 4.350 0.009 0.000 0.196 370 E C 0.975 177.547 176.600 -0.047 0.000 1.066 370 E CA 0.421 56.802 56.400 -0.031 0.000 0.871 370 E CB 0.182 29.870 29.700 -0.021 0.000 0.863 370 E HN 0.110 nan 8.360 nan 0.000 0.520 371 L N 0.598 121.788 121.223 -0.055 0.000 2.628 371 L HA 0.042 4.387 4.340 0.009 0.000 0.229 371 L C 1.958 178.787 176.870 -0.069 0.000 1.137 371 L CA 0.522 55.319 54.840 -0.072 0.000 0.909 371 L CB -0.728 41.279 42.059 -0.086 0.000 1.137 371 L HN -0.010 nan 8.230 nan 0.000 0.470 372 S N -1.752 113.914 115.700 -0.056 0.000 2.474 372 S HA -0.117 4.358 4.470 0.009 0.000 0.235 372 S C 1.580 176.148 174.600 -0.053 0.000 0.997 372 S CA 1.378 59.547 58.200 -0.053 0.000 0.949 372 S CB -0.448 62.727 63.200 -0.041 0.000 0.766 372 S HN 0.534 nan 8.310 nan 0.000 0.517 373 T N -1.021 113.502 114.554 -0.053 0.000 3.043 373 T HA 0.384 4.739 4.350 0.009 0.000 0.272 373 T C 0.422 175.092 174.700 -0.051 0.000 0.990 373 T CA 0.140 62.211 62.100 -0.048 0.000 0.897 373 T CB -0.474 68.371 68.868 -0.039 0.000 1.111 373 T HN 0.448 nan 8.240 nan 0.000 0.529 374 V N 0.604 120.481 119.914 -0.063 0.000 2.963 374 V HA 0.329 4.454 4.120 0.009 0.000 0.306 374 V C 0.814 176.879 176.094 -0.048 0.000 1.077 374 V CA -0.122 62.139 62.300 -0.066 0.000 1.124 374 V CB 0.597 32.362 31.823 -0.095 0.000 0.987 374 V HN 0.084 nan 8.190 nan 0.000 0.487 375 D N 1.403 121.791 120.400 -0.021 0.000 2.277 375 D HA 0.196 4.841 4.640 0.009 0.000 0.208 375 D C 0.220 176.590 176.300 0.116 0.000 0.962 375 D CA 1.228 55.252 54.000 0.040 0.000 0.865 375 D CB 0.504 41.355 40.800 0.085 0.000 0.939 375 D HN 0.613 nan 8.370 nan 0.000 0.510 376 L N 0.030 121.281 121.223 0.047 0.000 2.549 376 L HA 0.323 4.669 4.340 0.009 0.000 0.259 376 L C -1.796 175.037 176.870 -0.061 0.000 0.934 376 L CA -0.594 54.297 54.840 0.084 0.000 0.865 376 L CB 2.327 44.445 42.059 0.098 0.000 1.352 376 L HN -0.386 nan 8.230 nan 0.000 0.410 377 V N 4.446 124.335 119.914 -0.042 0.000 2.513 377 V HA 0.535 4.660 4.120 0.009 0.000 0.299 377 V C -0.474 175.596 176.094 -0.041 0.000 1.035 377 V CA -0.636 61.603 62.300 -0.102 0.000 0.889 377 V CB 1.937 33.670 31.823 -0.150 0.000 0.988 377 V HN 0.476 nan 8.190 nan 0.000 0.440 378 V N 3.978 123.860 119.914 -0.053 0.000 2.347 378 V HA 0.400 4.526 4.120 0.009 0.000 0.280 378 V C 0.104 176.223 176.094 0.043 0.000 1.021 378 V CA -0.546 61.794 62.300 0.066 0.000 0.847 378 V CB 1.522 33.419 31.823 0.122 0.000 0.990 378 V HN 0.903 nan 8.190 nan 0.000 0.444 379 E N 4.495 124.762 120.200 0.112 0.000 2.227 379 E HA 0.611 4.966 4.350 0.009 0.000 0.282 379 E C -0.308 176.391 176.600 0.165 0.000 1.015 379 E CA -0.462 56.008 56.400 0.117 0.000 0.823 379 E CB 1.920 31.722 29.700 0.169 0.000 1.081 379 E HN 0.729 nan 8.360 nan 0.000 0.396 380 A N 5.161 128.051 122.820 0.116 0.000 3.045 380 A HA 0.279 4.605 4.320 0.009 0.000 0.244 380 A C 0.038 177.693 177.584 0.117 0.000 0.917 380 A CA -0.215 51.892 52.037 0.117 0.000 1.075 380 A CB -0.410 18.631 19.000 0.069 0.000 1.202 380 A HN 0.427 nan 8.150 nan 0.000 0.486 381 V N -2.874 117.122 119.914 0.137 0.000 3.441 381 V HA 0.696 4.822 4.120 0.009 0.000 0.300 381 V C 0.701 176.915 176.094 0.199 0.000 1.062 381 V CA -0.961 61.434 62.300 0.158 0.000 1.064 381 V CB -0.053 31.864 31.823 0.156 0.000 1.197 381 V HN 0.755 nan 8.190 nan 0.000 0.451 382 F N 1.767 121.751 119.950 0.057 0.000 2.537 382 F HA 0.086 4.618 4.527 0.008 0.000 0.402 382 F C 0.779 176.613 175.800 0.057 0.000 1.005 382 F CA 0.186 58.215 58.000 0.049 0.000 1.203 382 F CB -0.495 38.527 39.000 0.037 0.000 0.955 382 F HN 0.935 nan 8.300 nan 0.000 0.547 383 E N 4.661 124.744 120.200 -0.195 0.000 1.833 383 E HA 0.119 4.474 4.350 0.009 0.000 0.258 383 E C -1.358 174.831 176.600 -0.684 0.000 1.257 383 E CA 0.300 56.520 56.400 -0.300 0.000 1.003 383 E CB -0.445 29.202 29.700 -0.089 0.000 1.068 383 E HN 0.649 nan 8.360 nan 0.000 0.422 384 D N 3.370 123.387 120.400 -0.638 0.000 2.871 384 D HA 0.062 4.708 4.640 0.009 0.000 0.209 384 D C 0.203 176.335 176.300 -0.280 0.000 1.292 384 D CA -0.604 53.024 54.000 -0.620 0.000 0.869 384 D CB 0.813 40.915 40.800 -1.163 0.000 1.663 384 D HN 0.287 nan 8.370 nan 0.000 0.557 385 M N 3.982 123.482 119.600 -0.166 0.000 2.132 385 M HA -0.020 4.466 4.480 0.009 0.000 0.263 385 M C 1.480 177.748 176.300 -0.054 0.000 1.065 385 M CA 1.749 56.994 55.300 -0.092 0.000 1.122 385 M CB -0.735 31.827 32.600 -0.062 0.000 1.365 385 M HN 0.558 nan 8.290 nan 0.000 0.411 386 N N 0.502 119.176 118.700 -0.044 0.000 2.036 386 N HA -0.194 4.551 4.740 0.009 0.000 0.195 386 N C 1.725 177.247 175.510 0.020 0.000 1.037 386 N CA 2.029 55.078 53.050 -0.002 0.000 0.855 386 N CB -0.635 37.860 38.487 0.014 0.000 1.033 386 N HN 0.448 nan 8.380 nan 0.000 0.423 387 L N 1.603 122.833 121.223 0.012 0.000 2.017 387 L HA -0.095 4.251 4.340 0.009 0.000 0.208 387 L C 2.111 179.032 176.870 0.085 0.000 1.073 387 L CA 1.750 56.627 54.840 0.061 0.000 0.745 387 L CB -0.672 41.437 42.059 0.082 0.000 0.894 387 L HN 0.068 nan 8.230 nan 0.000 0.432 388 K N -0.019 120.413 120.400 0.053 0.000 2.057 388 K HA -0.184 4.141 4.320 0.009 0.000 0.207 388 K C 2.123 178.835 176.600 0.187 0.000 1.049 388 K CA 1.557 57.925 56.287 0.136 0.000 0.931 388 K CB -0.351 32.143 32.500 -0.010 0.000 0.714 388 K HN 0.433 nan 8.250 nan 0.000 0.440 389 K N 1.150 121.595 120.400 0.076 0.000 2.057 389 K HA -0.101 4.225 4.320 0.009 0.000 0.206 389 K C 2.222 178.895 176.600 0.122 0.000 1.050 389 K CA 1.211 57.545 56.287 0.080 0.000 0.935 389 K CB -0.009 32.509 32.500 0.030 0.000 0.715 389 K HN 0.098 nan 8.250 nan 0.000 0.439 390 K N 0.408 120.869 120.400 0.101 0.000 2.057 390 K HA -0.089 4.237 4.320 0.009 0.000 0.206 390 K C 2.051 178.712 176.600 0.101 0.000 1.050 390 K CA 1.039 57.377 56.287 0.087 0.000 0.935 390 K CB -0.022 32.520 32.500 0.070 0.000 0.715 390 K HN -0.071 nan 8.250 nan 0.000 0.439 391 V N 0.614 120.612 119.914 0.139 0.000 2.358 391 V HA -0.198 3.928 4.120 0.009 0.000 0.246 391 V C 1.867 177.995 176.094 0.055 0.000 1.047 391 V CA 1.591 63.950 62.300 0.098 0.000 1.035 391 V CB -0.414 31.483 31.823 0.122 0.000 0.658 391 V HN 0.169 nan 8.190 nan 0.000 0.452 392 F N 0.610 120.568 119.950 0.013 0.000 2.186 392 F HA -0.053 4.480 4.527 0.011 0.000 0.299 392 F C 2.362 178.162 175.800 -0.000 0.000 1.090 392 F CA 1.178 59.184 58.000 0.010 0.000 1.307 392 F CB -0.814 38.195 39.000 0.015 0.000 1.019 392 F HN 0.095 nan 8.300 nan 0.000 0.489 393 A N -0.435 122.478 122.820 0.156 0.000 1.902 393 A HA -0.229 4.096 4.320 0.009 0.000 0.217 393 A C 2.216 179.814 177.584 0.024 0.000 1.181 393 A CA 1.816 53.897 52.037 0.073 0.000 0.623 393 A CB -0.810 18.225 19.000 0.059 0.000 0.818 393 A HN 0.437 nan 8.150 nan 0.000 0.443 394 E N -0.014 120.194 120.200 0.013 0.000 2.047 394 E HA -0.160 4.195 4.350 0.009 0.000 0.191 394 E C 1.956 178.523 176.600 -0.055 0.000 0.987 394 E CA 1.146 57.536 56.400 -0.017 0.000 0.799 394 E CB -0.226 29.468 29.700 -0.011 0.000 0.752 394 E HN 0.620 nan 8.360 nan 0.000 0.449 395 L N 0.589 121.748 121.223 -0.107 0.000 2.046 395 L HA -0.162 4.184 4.340 0.009 0.000 0.208 395 L C 2.729 179.532 176.870 -0.110 0.000 1.077 395 L CA 1.038 55.783 54.840 -0.158 0.000 0.747 395 L CB -0.368 41.498 42.059 -0.323 0.000 0.896 395 L HN 0.114 nan 8.230 nan 0.000 0.432 396 S N -0.099 115.559 115.700 -0.070 0.000 2.383 396 S HA -0.199 4.276 4.470 0.009 0.000 0.229 396 S C 2.134 176.710 174.600 -0.040 0.000 1.030 396 S CA 1.387 59.565 58.200 -0.037 0.000 1.002 396 S CB -0.236 62.966 63.200 0.002 0.000 0.829 396 S HN 0.525 nan 8.310 nan 0.000 0.467 397 A N 1.088 123.888 122.820 -0.034 0.000 1.930 397 A HA 0.101 4.427 4.320 0.009 0.000 0.215 397 A C 2.107 179.669 177.584 -0.038 0.000 1.176 397 A CA 1.293 53.312 52.037 -0.030 0.000 0.632 397 A CB -0.411 18.577 19.000 -0.020 0.000 0.819 397 A HN 0.530 nan 8.150 nan 0.000 0.445 398 L N -2.532 118.663 121.223 -0.047 0.000 2.357 398 L HA 0.320 4.666 4.340 0.009 0.000 0.211 398 L C 0.854 177.690 176.870 -0.057 0.000 1.075 398 L CA -0.082 54.729 54.840 -0.048 0.000 0.830 398 L CB -1.058 40.973 42.059 -0.047 0.000 0.996 398 L HN 0.113 nan 8.230 nan 0.000 0.467 399 C N 2.980 122.236 119.300 -0.072 0.000 2.644 399 C HA 0.291 4.756 4.460 0.009 0.000 0.417 399 C C 0.910 175.855 174.990 -0.075 0.000 1.304 399 C CA -0.993 57.976 59.018 -0.081 0.000 2.035 399 C CB -0.111 27.569 27.740 -0.101 0.000 2.673 399 C HN 0.531 nan 8.230 nan 0.000 0.602 400 K N 2.925 123.280 120.400 -0.074 0.000 2.414 400 K HA 0.170 4.495 4.320 0.009 0.000 0.272 400 K C -2.676 173.869 176.600 -0.091 0.000 0.993 400 K CA -0.601 55.643 56.287 -0.071 0.000 0.964 400 K CB -0.270 32.191 32.500 -0.065 0.000 0.925 400 K HN 0.294 nan 8.250 nan 0.000 0.487 401 P HA -0.021 nan 4.420 nan 0.000 0.265 401 P C 0.598 177.814 177.300 -0.140 0.000 1.193 401 P CA 1.052 64.093 63.100 -0.098 0.000 0.765 401 P CB 0.734 32.391 31.700 -0.072 0.000 0.823 402 G N 1.612 110.289 108.800 -0.205 0.000 2.254 402 G HA2 -0.175 3.790 3.960 0.009 0.000 0.225 402 G HA3 -0.175 3.790 3.960 0.009 0.000 0.225 402 G C 0.391 174.971 174.900 -0.532 0.000 1.003 402 G CA -0.036 44.868 45.100 -0.326 0.000 0.622 402 G HN 0.843 nan 8.290 nan 0.000 0.507 403 A N 0.706 123.329 122.820 -0.329 0.000 2.454 403 A HA 0.635 4.960 4.320 0.009 0.000 0.260 403 A C 0.165 177.565 177.584 -0.306 0.000 1.106 403 A CA -0.048 51.828 52.037 -0.268 0.000 0.780 403 A CB -0.126 18.796 19.000 -0.130 0.000 1.044 403 A HN 0.658 nan 8.150 nan 0.000 0.498 404 F N 1.713 121.653 119.950 -0.017 0.000 2.429 404 F HA 0.410 4.942 4.527 0.008 0.000 0.348 404 F C 0.208 176.007 175.800 -0.002 0.000 1.109 404 F CA -0.307 57.697 58.000 0.007 0.000 1.232 404 F CB 0.647 39.654 39.000 0.013 0.000 1.157 404 F HN 0.196 nan 8.300 nan 0.000 0.564 405 L N 3.350 124.715 121.223 0.238 0.000 2.343 405 L HA 0.410 4.755 4.340 0.009 0.000 0.278 405 L C -0.957 176.134 176.870 0.369 0.000 0.996 405 L CA -0.763 54.174 54.840 0.162 0.000 0.831 405 L CB 1.187 43.303 42.059 0.095 0.000 1.232 405 L HN 0.671 nan 8.230 nan 0.000 0.413 406 C N 1.470 120.954 119.300 0.306 0.000 2.351 406 C HA 0.721 5.186 4.460 0.009 0.000 0.326 406 C C 0.742 176.023 174.990 0.485 0.000 1.272 406 C CA -0.734 58.487 59.018 0.339 0.000 1.650 406 C CB 1.610 29.498 27.740 0.246 0.000 2.257 406 C HN 0.819 nan 8.230 nan 0.000 0.505 407 T N 1.242 116.041 114.554 0.408 0.000 2.794 407 T HA 0.231 4.587 4.350 0.009 0.000 0.280 407 T C 0.478 175.326 174.700 0.246 0.000 0.987 407 T CA -0.191 62.118 62.100 0.349 0.000 0.993 407 T CB 0.255 69.131 68.868 0.014 0.000 0.939 407 T HN 0.730 nan 8.240 nan 0.000 0.449 408 N N 3.601 122.464 118.700 0.273 0.000 2.362 408 N HA 0.069 4.815 4.740 0.009 0.000 0.211 408 N C 0.496 176.163 175.510 0.260 0.000 1.170 408 N CA -0.045 53.186 53.050 0.301 0.000 0.828 408 N CB 0.045 38.718 38.487 0.311 0.000 1.034 408 N HN 0.619 nan 8.380 nan 0.000 0.475 409 T N -1.260 113.411 114.554 0.195 0.000 2.932 409 T HA 0.024 4.379 4.350 0.009 0.000 0.312 409 T C 1.431 176.238 174.700 0.179 0.000 1.071 409 T CA 0.401 62.589 62.100 0.147 0.000 1.128 409 T CB 0.527 69.448 68.868 0.089 0.000 0.984 409 T HN 0.411 nan 8.240 nan 0.000 0.549 410 S N 2.919 118.625 115.700 0.011 0.000 2.470 410 S HA 0.311 4.787 4.470 0.009 0.000 0.222 410 S C 1.569 175.879 174.600 -0.483 0.000 1.024 410 S CA 0.235 58.266 58.200 -0.281 0.000 0.931 410 S CB 0.222 63.293 63.200 -0.215 0.000 0.791 410 S HN 0.877 nan 8.310 nan 0.000 0.513 411 A N 0.225 122.858 122.820 -0.311 0.000 2.600 411 A HA 0.589 4.914 4.320 0.009 0.000 0.252 411 A C 0.314 177.802 177.584 -0.160 0.000 1.200 411 A CA -0.425 51.379 52.037 -0.388 0.000 0.981 411 A CB 0.231 19.122 19.000 -0.182 0.000 1.207 411 A HN 0.389 nan 8.150 nan 0.000 0.577 412 L N 0.565 121.742 121.223 -0.078 0.000 2.399 412 L HA 0.357 4.702 4.340 0.009 0.000 0.265 412 L C 0.071 176.962 176.870 0.035 0.000 1.089 412 L CA -0.945 53.888 54.840 -0.012 0.000 0.802 412 L CB 0.683 42.725 42.059 -0.029 0.000 1.180 412 L HN 0.209 nan 8.230 nan 0.000 0.454 413 N N 0.965 119.687 118.700 0.037 0.000 2.401 413 N HA 0.014 4.760 4.740 0.009 0.000 0.255 413 N C 0.533 176.070 175.510 0.044 0.000 1.110 413 N CA 0.091 53.180 53.050 0.065 0.000 0.949 413 N CB 1.597 40.114 38.487 0.051 0.000 1.110 413 N HN 0.493 nan 8.380 nan 0.000 0.490 414 V N 3.789 123.747 119.914 0.073 0.000 2.594 414 V HA -0.206 3.920 4.120 0.009 0.000 0.253 414 V C 1.128 177.239 176.094 0.028 0.000 1.069 414 V CA 1.829 64.134 62.300 0.009 0.000 1.082 414 V CB -0.273 31.562 31.823 0.020 0.000 0.680 414 V HN 0.598 nan 8.190 nan 0.000 0.469 415 D N 0.334 120.781 120.400 0.078 0.000 2.133 415 D HA -0.171 4.475 4.640 0.009 0.000 0.195 415 D C 1.843 178.236 176.300 0.154 0.000 0.997 415 D CA 1.797 55.892 54.000 0.159 0.000 0.840 415 D CB -0.340 40.522 40.800 0.104 0.000 0.947 415 D HN 0.523 nan 8.370 nan 0.000 0.452 416 D N -0.284 120.154 120.400 0.064 0.000 2.224 416 D HA -0.017 4.628 4.640 0.009 0.000 0.205 416 D C 2.231 178.517 176.300 -0.024 0.000 0.965 416 D CA 0.252 54.269 54.000 0.030 0.000 0.852 416 D CB -0.034 40.772 40.800 0.010 0.000 0.947 416 D HN 0.308 nan 8.370 nan 0.000 0.494 417 I N 0.876 121.392 120.570 -0.091 0.000 2.277 417 I HA -0.143 4.032 4.170 0.009 0.000 0.243 417 I C 2.459 178.473 176.117 -0.172 0.000 1.094 417 I CA 0.682 61.843 61.300 -0.232 0.000 1.393 417 I CB -0.225 37.478 38.000 -0.495 0.000 1.078 417 I HN -0.097 nan 8.210 nan 0.000 0.417 418 A N 1.094 123.861 122.820 -0.089 0.000 1.908 418 A HA -0.260 4.065 4.320 0.009 0.000 0.218 418 A C 2.464 179.994 177.584 -0.091 0.000 1.181 418 A CA 2.385 54.411 52.037 -0.019 0.000 0.627 418 A CB -0.945 18.132 19.000 0.128 0.000 0.818 418 A HN 0.536 nan 8.150 nan 0.000 0.445 419 S N -1.091 114.566 115.700 -0.071 0.000 2.507 419 S HA -0.028 4.448 4.470 0.009 0.000 0.235 419 S C 1.605 176.170 174.600 -0.058 0.000 0.988 419 S CA 1.369 59.503 58.200 -0.109 0.000 0.944 419 S CB -0.404 62.793 63.200 -0.005 0.000 0.762 419 S HN 0.349 nan 8.310 nan 0.000 0.526 420 S N 1.542 117.230 115.700 -0.021 0.000 2.593 420 S HA 0.151 4.626 4.470 0.009 0.000 0.217 420 S C 0.860 175.484 174.600 0.040 0.000 0.966 420 S CA 0.476 58.686 58.200 0.017 0.000 0.914 420 S CB -0.026 63.199 63.200 0.042 0.000 0.776 420 S HN 0.906 nan 8.310 nan 0.000 0.523 421 T N -1.363 113.206 114.554 0.025 0.000 2.950 421 T HA 0.442 4.798 4.350 0.009 0.000 0.288 421 T C -0.325 174.363 174.700 -0.019 0.000 1.035 421 T CA -0.725 61.400 62.100 0.042 0.000 1.028 421 T CB 1.321 70.251 68.868 0.103 0.000 1.109 421 T HN -0.264 nan 8.240 nan 0.000 0.514 422 D N 0.410 120.801 120.400 -0.014 0.000 2.358 422 D HA 0.143 4.789 4.640 0.009 0.000 0.224 422 D C 0.805 177.082 176.300 -0.038 0.000 1.123 422 D CA 0.031 54.011 54.000 -0.033 0.000 0.833 422 D CB 0.107 40.892 40.800 -0.025 0.000 0.946 422 D HN 0.695 nan 8.370 nan 0.000 0.505 423 R N -0.820 119.662 120.500 -0.029 0.000 2.583 423 R HA 0.225 4.571 4.340 0.009 0.000 0.282 423 R C -2.295 174.004 176.300 -0.003 0.000 1.288 423 R CA -0.678 55.408 56.100 -0.024 0.000 1.415 423 R CB 0.273 30.555 30.300 -0.030 0.000 1.331 423 R HN -0.200 nan 8.270 nan 0.000 0.719 424 P HA -0.194 nan 4.420 nan 0.000 0.219 424 P C 0.771 178.127 177.300 0.093 0.000 1.146 424 P CA 1.141 64.199 63.100 -0.070 0.000 0.808 424 P CB 0.338 31.759 31.700 -0.464 0.000 0.779 425 Q N -0.552 119.303 119.800 0.091 0.000 2.291 425 Q HA -0.020 4.325 4.340 0.009 0.000 0.206 425 Q C 1.789 177.888 176.000 0.166 0.000 0.976 425 Q CA 0.872 56.762 55.803 0.144 0.000 0.875 425 Q CB -0.272 28.532 28.738 0.110 0.000 0.927 425 Q HN 0.375 nan 8.270 nan 0.000 0.450 426 L N 0.113 121.420 121.223 0.139 0.000 2.769 426 L HA 0.215 4.560 4.340 0.009 0.000 0.240 426 L C -0.193 176.834 176.870 0.261 0.000 1.163 426 L CA -0.288 54.675 54.840 0.204 0.000 0.962 426 L CB 0.873 42.910 42.059 -0.037 0.000 1.258 426 L HN -0.110 nan 8.230 nan 0.000 0.513 427 V N 1.151 121.195 119.914 0.217 0.000 2.483 427 V HA 0.493 4.619 4.120 0.009 0.000 0.295 427 V C -0.289 175.912 176.094 0.177 0.000 1.035 427 V CA -0.524 61.921 62.300 0.241 0.000 0.896 427 V CB 2.778 34.728 31.823 0.212 0.000 0.986 427 V HN 0.092 nan 8.190 nan 0.000 0.447 428 I N 1.901 122.566 120.570 0.159 0.000 2.908 428 I HA 0.734 4.910 4.170 0.009 0.000 0.300 428 I C 0.135 176.280 176.117 0.047 0.000 1.385 428 I CA -0.432 60.906 61.300 0.063 0.000 1.004 428 I CB 2.207 40.217 38.000 0.015 0.000 1.309 428 I HN 0.731 nan 8.210 nan 0.000 0.449 429 G N 2.129 110.908 108.800 -0.035 0.000 2.372 429 G HA2 0.554 4.519 3.960 0.009 0.000 0.283 429 G HA3 0.554 4.519 3.960 0.009 0.000 0.283 429 G C -0.746 174.100 174.900 -0.091 0.000 1.177 429 G CA -0.084 44.979 45.100 -0.061 0.000 0.842 429 G HN 0.665 nan 8.290 nan 0.000 0.503 430 T N -0.851 113.704 114.554 0.002 0.000 3.103 430 T HA 0.255 4.610 4.350 0.009 0.000 0.352 430 T C -0.523 174.206 174.700 0.050 0.000 1.048 430 T CA -0.640 61.423 62.100 -0.061 0.000 1.175 430 T CB 0.449 69.354 68.868 0.062 0.000 1.029 430 T HN 0.698 nan 8.240 nan 0.000 0.498 431 H N 4.114 123.098 119.070 -0.143 0.000 2.908 431 H HA 0.363 4.924 4.556 0.009 0.000 0.269 431 H C -0.960 174.367 175.328 -0.002 0.000 1.303 431 H CA -0.700 55.343 56.048 -0.009 0.000 1.341 431 H CB -0.077 29.676 29.762 -0.014 0.000 1.519 431 H HN 0.427 nan 8.280 nan 0.000 0.505 432 F N 3.754 123.617 119.950 -0.145 0.000 2.410 432 F HA 0.151 4.684 4.527 0.011 0.000 0.334 432 F C 0.092 175.698 175.800 -0.325 0.000 1.134 432 F CA -0.139 57.795 58.000 -0.110 0.000 1.227 432 F CB 0.437 39.422 39.000 -0.025 0.000 1.194 432 F HN 0.397 nan 8.300 nan 0.000 0.571 433 F N 0.721 120.597 119.950 -0.123 0.000 2.422 433 F HA 0.388 4.920 4.527 0.009 0.000 0.333 433 F C 0.369 176.141 175.800 -0.047 0.000 1.095 433 F CA -0.767 57.127 58.000 -0.178 0.000 1.038 433 F CB 1.615 40.461 39.000 -0.257 0.000 1.156 433 F HN 0.304 nan 8.300 nan 0.000 0.483 434 S N 4.444 120.174 115.700 0.050 0.000 2.525 434 S HA 0.621 5.096 4.470 0.009 0.000 0.290 434 S C -2.743 171.895 174.600 0.064 0.000 1.152 434 S CA -1.508 56.728 58.200 0.061 0.000 1.072 434 S CB 1.068 64.290 63.200 0.036 0.000 1.027 434 S HN 0.363 nan 8.310 nan 0.000 0.500 435 P HA 0.255 nan 4.420 nan 0.000 0.276 435 P C 0.253 177.616 177.300 0.106 0.000 1.243 435 P CA -0.359 62.816 63.100 0.126 0.000 0.768 435 P CB 1.150 32.959 31.700 0.180 0.000 0.856 436 A N 3.027 125.933 122.820 0.144 0.000 2.168 436 A HA -0.149 4.176 4.320 0.009 0.000 0.215 436 A C 1.629 179.274 177.584 0.101 0.000 1.152 436 A CA 1.142 53.251 52.037 0.120 0.000 0.716 436 A CB -1.339 17.685 19.000 0.040 0.000 0.794 436 A HN 0.806 nan 8.150 nan 0.000 0.465 437 H N -4.027 115.045 119.070 0.003 0.000 2.548 437 H HA 0.375 4.938 4.556 0.010 0.000 0.265 437 H C 1.118 176.447 175.328 0.001 0.000 0.969 437 H CA 0.895 56.939 56.048 -0.007 0.000 1.155 437 H CB 0.131 29.896 29.762 0.006 0.000 1.394 437 H HN 0.102 nan 8.280 nan 0.000 0.570 438 V N 0.170 119.834 119.914 -0.416 0.000 2.950 438 V HA 0.083 4.208 4.120 0.009 0.000 0.231 438 V C 0.893 176.892 176.094 -0.158 0.000 1.205 438 V CA -0.043 62.034 62.300 -0.371 0.000 1.239 438 V CB 0.307 31.839 31.823 -0.484 0.000 1.050 438 V HN 0.267 nan 8.190 nan 0.000 0.498 439 M N 1.155 120.697 119.600 -0.097 0.000 2.260 439 M HA 0.077 4.562 4.480 0.009 0.000 0.348 439 M C 1.148 177.419 176.300 -0.049 0.000 1.342 439 M CA 0.896 56.169 55.300 -0.045 0.000 1.040 439 M CB -0.068 32.550 32.600 0.029 0.000 1.810 439 M HN 0.229 nan 8.290 nan 0.000 0.453 440 R N 1.396 121.836 120.500 -0.100 0.000 2.246 440 R HA 0.132 4.478 4.340 0.009 0.000 0.199 440 R C 0.162 176.344 176.300 -0.197 0.000 0.984 440 R CA -0.005 56.008 56.100 -0.145 0.000 1.015 440 R CB 0.138 30.317 30.300 -0.201 0.000 0.930 440 R HN 0.401 nan 8.270 nan 0.000 0.475 441 L N 2.267 123.350 121.223 -0.233 0.000 2.331 441 L HA 0.299 4.644 4.340 0.009 0.000 0.278 441 L C -0.548 176.173 176.870 -0.249 0.000 1.106 441 L CA -0.109 54.515 54.840 -0.361 0.000 0.824 441 L CB 0.863 42.507 42.059 -0.693 0.000 1.142 441 L HN -0.007 nan 8.230 nan 0.000 0.443 442 L N 1.509 122.549 121.223 -0.305 0.000 2.422 442 L HA 0.696 5.041 4.340 0.009 0.000 0.264 442 L C -0.735 176.004 176.870 -0.218 0.000 0.984 442 L CA -0.828 53.833 54.840 -0.297 0.000 0.819 442 L CB 1.890 43.449 42.059 -0.832 0.000 1.330 442 L HN 0.532 nan 8.230 nan 0.000 0.410 443 E N 1.790 121.975 120.200 -0.025 0.000 2.331 443 E HA 0.471 4.826 4.350 0.009 0.000 0.272 443 E C -1.068 175.401 176.600 -0.219 0.000 1.036 443 E CA -0.648 55.720 56.400 -0.054 0.000 0.864 443 E CB 2.319 32.104 29.700 0.142 0.000 1.035 443 E HN 0.460 nan 8.360 nan 0.000 0.408 444 V N 4.823 124.584 119.914 -0.255 0.000 2.409 444 V HA 0.295 4.420 4.120 0.009 0.000 0.291 444 V C -0.619 175.302 176.094 -0.289 0.000 1.020 444 V CA -0.624 61.504 62.300 -0.286 0.000 0.848 444 V CB 1.062 32.699 31.823 -0.310 0.000 0.990 444 V HN 0.488 nan 8.190 nan 0.000 0.430 445 I N 7.409 127.792 120.570 -0.312 0.000 2.464 445 I HA 0.398 4.573 4.170 0.009 0.000 0.277 445 I C -2.539 173.480 176.117 -0.164 0.000 1.040 445 I CA -1.900 59.218 61.300 -0.303 0.000 1.153 445 I CB 1.509 39.164 38.000 -0.575 0.000 1.274 445 I HN 0.403 nan 8.210 nan 0.000 0.469 446 P HA 0.107 nan 4.420 nan 0.000 0.268 446 P C 0.075 177.365 177.300 -0.017 0.000 1.204 446 P CA -0.072 62.992 63.100 -0.061 0.000 0.768 446 P CB 0.643 32.315 31.700 -0.047 0.000 0.842 447 S N 3.201 118.914 115.700 0.021 0.000 2.641 447 S HA 0.166 4.642 4.470 0.009 0.000 0.261 447 S C 1.342 175.913 174.600 -0.049 0.000 1.257 447 S CA -0.425 57.792 58.200 0.028 0.000 0.983 447 S CB 0.576 63.860 63.200 0.141 0.000 0.990 447 S HN 0.495 nan 8.310 nan 0.000 0.572 448 R N -0.583 119.789 120.500 -0.213 0.000 2.293 448 R HA -0.054 4.292 4.340 0.009 0.000 0.219 448 R C 0.809 176.885 176.300 -0.373 0.000 1.091 448 R CA 1.568 57.464 56.100 -0.341 0.000 1.004 448 R CB -0.782 29.226 30.300 -0.485 0.000 0.865 448 R HN 0.734 nan 8.270 nan 0.000 0.469 449 Y N 0.551 120.879 120.300 0.047 0.000 2.507 449 Y HA 0.326 4.882 4.550 0.009 0.000 0.263 449 Y C 0.665 176.601 175.900 0.060 0.000 1.093 449 Y CA -0.430 57.701 58.100 0.051 0.000 1.285 449 Y CB 0.220 38.708 38.460 0.046 0.000 1.115 449 Y HN -0.094 nan 8.280 nan 0.000 0.533 450 S N 1.816 117.632 115.700 0.194 0.000 2.575 450 S HA 0.044 4.520 4.470 0.009 0.000 0.295 450 S C 0.587 175.266 174.600 0.131 0.000 1.267 450 S CA -0.124 58.162 58.200 0.144 0.000 1.074 450 S CB -0.054 63.189 63.200 0.071 0.000 0.829 450 S HN 0.419 nan 8.310 nan 0.000 0.497 451 S N 4.008 119.798 115.700 0.150 0.000 2.585 451 S HA 0.215 4.691 4.470 0.009 0.000 0.273 451 S C -1.984 172.705 174.600 0.148 0.000 1.339 451 S CA -1.189 57.102 58.200 0.152 0.000 1.028 451 S CB 0.436 63.734 63.200 0.164 0.000 0.906 451 S HN 0.318 nan 8.310 nan 0.000 0.528 452 P HA -0.077 nan 4.420 nan 0.000 0.216 452 P C 1.445 178.884 177.300 0.232 0.000 1.150 452 P CA 1.375 64.658 63.100 0.305 0.000 0.843 452 P CB -0.233 31.649 31.700 0.303 0.000 0.787 453 T N -1.329 113.337 114.554 0.187 0.000 2.746 453 T HA -0.126 4.229 4.350 0.009 0.000 0.267 453 T C 1.756 176.502 174.700 0.078 0.000 1.039 453 T CA 1.963 64.163 62.100 0.167 0.000 1.142 453 T CB -1.179 67.816 68.868 0.211 0.000 0.866 453 T HN 0.184 nan 8.240 nan 0.000 0.444 454 T N 2.168 116.798 114.554 0.127 0.000 2.684 454 T HA -0.038 4.317 4.350 0.009 0.000 0.267 454 T C 1.952 176.512 174.700 -0.233 0.000 1.036 454 T CA 1.140 63.234 62.100 -0.011 0.000 1.148 454 T CB -0.445 68.539 68.868 0.193 0.000 0.863 454 T HN 0.334 nan 8.240 nan 0.000 0.436 455 I N 1.333 121.762 120.570 -0.234 0.000 2.142 455 I HA -0.176 3.999 4.170 0.009 0.000 0.240 455 I C 2.944 178.723 176.117 -0.563 0.000 1.078 455 I CA 1.212 62.192 61.300 -0.534 0.000 1.343 455 I CB -0.556 36.897 38.000 -0.912 0.000 1.046 455 I HN 0.178 nan 8.210 nan 0.000 0.405 456 A N 0.262 122.934 122.820 -0.246 0.000 1.940 456 A HA -0.220 4.106 4.320 0.009 0.000 0.219 456 A C 2.390 179.919 177.584 -0.092 0.000 1.176 456 A CA 2.545 54.610 52.037 0.046 0.000 0.631 456 A CB -1.119 18.052 19.000 0.286 0.000 0.814 456 A HN 0.414 nan 8.150 nan 0.000 0.446 457 T N -0.674 113.750 114.554 -0.216 0.000 2.777 457 T HA -0.078 4.278 4.350 0.009 0.000 0.266 457 T C 1.844 176.374 174.700 -0.284 0.000 1.040 457 T CA 1.479 63.394 62.100 -0.309 0.000 1.141 457 T CB -0.281 68.147 68.868 -0.734 0.000 0.868 457 T HN 0.157 nan 8.240 nan 0.000 0.444 458 V N 1.585 121.305 119.914 -0.323 0.000 2.453 458 V HA -0.105 4.020 4.120 0.009 0.000 0.247 458 V C 2.518 178.498 176.094 -0.190 0.000 1.048 458 V CA 1.152 63.317 62.300 -0.225 0.000 1.049 458 V CB -0.473 31.211 31.823 -0.231 0.000 0.672 458 V HN 0.432 nan 8.190 nan 0.000 0.457 459 M N -0.452 119.003 119.600 -0.241 0.000 2.132 459 M HA -0.109 4.376 4.480 0.009 0.000 0.263 459 M C 2.517 178.767 176.300 -0.083 0.000 1.065 459 M CA 1.901 57.087 55.300 -0.189 0.000 1.122 459 M CB -1.396 31.076 32.600 -0.214 0.000 1.365 459 M HN 0.452 nan 8.290 nan 0.000 0.411 460 S N 0.631 116.302 115.700 -0.048 0.000 2.368 460 S HA -0.124 4.351 4.470 0.009 0.000 0.225 460 S C 1.889 176.480 174.600 -0.015 0.000 1.030 460 S CA 0.975 59.169 58.200 -0.010 0.000 0.999 460 S CB -0.183 63.021 63.200 0.006 0.000 0.844 460 S HN 0.310 nan 8.310 nan 0.000 0.459 461 L N 1.727 122.940 121.223 -0.016 0.000 2.046 461 L HA 0.028 4.373 4.340 0.009 0.000 0.208 461 L C 2.499 179.373 176.870 0.007 0.000 1.077 461 L CA 1.948 56.818 54.840 0.050 0.000 0.747 461 L CB -1.233 40.902 42.059 0.127 0.000 0.896 461 L HN 0.272 nan 8.230 nan 0.000 0.432 462 S N -0.516 115.152 115.700 -0.052 0.000 2.359 462 S HA -0.276 4.200 4.470 0.009 0.000 0.224 462 S C 1.976 176.509 174.600 -0.112 0.000 1.035 462 S CA 1.716 59.846 58.200 -0.117 0.000 1.018 462 S CB -0.356 62.739 63.200 -0.176 0.000 0.876 462 S HN 0.440 nan 8.310 nan 0.000 0.448 463 K N 1.337 121.686 120.400 -0.084 0.000 2.026 463 K HA -0.109 4.217 4.320 0.009 0.000 0.208 463 K C 2.223 178.789 176.600 -0.057 0.000 1.048 463 K CA 1.326 57.571 56.287 -0.071 0.000 0.929 463 K CB -0.162 32.311 32.500 -0.044 0.000 0.713 463 K HN 0.157 nan 8.250 nan 0.000 0.439 464 K N 0.974 121.354 120.400 -0.035 0.000 2.147 464 K HA -0.119 4.207 4.320 0.009 0.000 0.205 464 K C 1.833 178.405 176.600 -0.046 0.000 1.049 464 K CA 1.536 57.812 56.287 -0.018 0.000 0.936 464 K CB -0.129 32.384 32.500 0.021 0.000 0.722 464 K HN 0.431 nan 8.250 nan 0.000 0.446 465 I N -3.746 116.765 120.570 -0.099 0.000 3.861 465 I HA 0.288 4.463 4.170 0.009 0.000 0.329 465 I C 0.590 176.628 176.117 -0.131 0.000 1.321 465 I CA 0.327 61.530 61.300 -0.162 0.000 1.126 465 I CB 0.360 38.127 38.000 -0.388 0.000 1.018 465 I HN 0.147 nan 8.210 nan 0.000 0.407 466 G N 1.654 110.392 108.800 -0.104 0.000 2.137 466 G HA2 -0.239 3.727 3.960 0.009 0.000 0.237 466 G HA3 -0.239 3.727 3.960 0.009 0.000 0.237 466 G C 0.023 174.850 174.900 -0.122 0.000 1.002 466 G CA -0.015 45.027 45.100 -0.096 0.000 0.702 466 G HN 0.538 nan 8.290 nan 0.000 0.515 467 K N -0.805 119.511 120.400 -0.140 0.000 2.238 467 K HA 0.740 5.066 4.320 0.009 0.000 0.239 467 K C -0.096 176.381 176.600 -0.206 0.000 0.987 467 K CA -1.027 55.159 56.287 -0.169 0.000 0.857 467 K CB 1.657 34.065 32.500 -0.154 0.000 1.154 467 K HN 0.126 nan 8.250 nan 0.000 0.439 468 I N 1.343 121.757 120.570 -0.260 0.000 2.359 468 I HA 0.203 4.379 4.170 0.009 0.000 0.284 468 I C 0.397 176.345 176.117 -0.280 0.000 1.018 468 I CA -0.463 60.668 61.300 -0.282 0.000 1.173 468 I CB 1.580 39.351 38.000 -0.381 0.000 1.326 468 I HN 0.572 nan 8.210 nan 0.000 0.462 469 G N 5.657 114.303 108.800 -0.256 0.000 2.372 469 G HA2 0.535 4.500 3.960 0.009 0.000 0.283 469 G HA3 0.535 4.500 3.960 0.009 0.000 0.283 469 G C -0.603 174.137 174.900 -0.267 0.000 1.177 469 G CA -0.225 44.710 45.100 -0.275 0.000 0.842 469 G HN 0.350 nan 8.290 nan 0.000 0.503 470 V N 3.142 122.900 119.914 -0.260 0.000 2.443 470 V HA 0.204 4.329 4.120 0.009 0.000 0.293 470 V C 0.080 176.049 176.094 -0.208 0.000 1.021 470 V CA -0.798 61.341 62.300 -0.267 0.000 0.848 470 V CB 1.622 33.316 31.823 -0.215 0.000 0.998 470 V HN 0.549 nan 8.190 nan 0.000 0.424 471 V N 6.574 126.373 119.914 -0.192 0.000 2.439 471 V HA 0.395 4.521 4.120 0.009 0.000 0.271 471 V C 0.263 176.352 176.094 -0.009 0.000 1.040 471 V CA 0.107 62.335 62.300 -0.120 0.000 1.002 471 V CB 1.176 32.960 31.823 -0.065 0.000 1.000 471 V HN 0.768 nan 8.190 nan 0.000 0.477 472 V N 2.768 122.661 119.914 -0.034 0.000 3.141 472 V HA 0.992 5.117 4.120 0.009 0.000 0.312 472 V C 0.464 176.579 176.094 0.035 0.000 1.157 472 V CA -0.541 61.782 62.300 0.039 0.000 1.041 472 V CB 1.593 33.454 31.823 0.064 0.000 1.071 472 V HN 0.797 nan 8.190 nan 0.000 0.441 473 G N 0.495 109.353 108.800 0.097 0.000 2.569 473 G HA2 0.269 4.234 3.960 0.009 0.000 0.249 473 G HA3 0.269 4.234 3.960 0.009 0.000 0.249 473 G C -0.153 174.855 174.900 0.181 0.000 1.216 473 G CA -0.256 44.911 45.100 0.111 0.000 0.845 473 G HN 1.041 nan 8.290 nan 0.000 0.568 474 N N -0.121 118.680 118.700 0.169 0.000 2.868 474 N HA 0.248 4.994 4.740 0.009 0.000 0.252 474 N C -0.004 175.632 175.510 0.210 0.000 1.130 474 N CA -0.631 52.577 53.050 0.263 0.000 1.026 474 N CB -0.486 38.095 38.487 0.158 0.000 1.335 474 N HN 0.627 nan 8.380 nan 0.000 0.516 475 C N 1.087 120.522 119.300 0.225 0.000 2.719 475 C HA 0.552 5.017 4.460 0.009 0.000 0.327 475 C C 0.182 175.173 174.990 0.001 0.000 1.238 475 C CA -1.667 57.422 59.018 0.118 0.000 1.727 475 C CB -0.194 27.610 27.740 0.106 0.000 2.256 475 C HN 0.580 nan 8.230 nan 0.000 0.489 476 Y N 1.546 121.772 120.300 -0.124 0.000 2.632 476 Y HA 0.425 4.980 4.550 0.009 0.000 0.329 476 Y C 1.417 177.145 175.900 -0.287 0.000 1.174 476 Y CA 2.041 59.996 58.100 -0.241 0.000 1.469 476 Y CB 0.108 38.486 38.460 -0.137 0.000 1.242 476 Y HN 1.622 nan 8.280 nan 0.000 0.540 477 G N 4.577 112.692 108.800 -1.142 0.000 2.179 477 G HA2 -0.355 3.611 3.960 0.009 0.000 0.260 477 G HA3 -0.355 3.611 3.960 0.009 0.000 0.260 477 G C 0.442 175.087 174.900 -0.426 0.000 0.977 477 G CA -0.149 44.476 45.100 -0.791 0.000 0.641 477 G HN 0.872 nan 8.290 nan 0.000 0.533 478 F N -2.117 117.762 119.950 -0.119 0.000 2.512 478 F HA -0.336 4.197 4.527 0.009 0.000 0.290 478 F C 2.251 178.067 175.800 0.027 0.000 1.459 478 F CA 1.687 59.674 58.000 -0.022 0.000 1.366 478 F CB -1.781 37.217 39.000 -0.003 0.000 3.242 478 F HN 0.277 nan 8.300 nan 0.000 0.190 479 V N -0.575 119.535 119.914 0.326 0.000 2.599 479 V HA 0.174 4.299 4.120 0.009 0.000 0.237 479 V C 2.189 178.412 176.094 0.215 0.000 1.081 479 V CA 1.571 63.999 62.300 0.212 0.000 1.107 479 V CB -0.546 31.398 31.823 0.201 0.000 0.808 479 V HN 0.939 nan 8.190 nan 0.000 0.486 480 G N 1.012 110.018 108.800 0.344 0.000 2.545 480 G HA2 -0.295 3.671 3.960 0.009 0.000 0.217 480 G HA3 -0.295 3.671 3.960 0.009 0.000 0.217 480 G C 1.342 176.246 174.900 0.007 0.000 1.218 480 G CA 1.337 46.584 45.100 0.245 0.000 0.787 480 G HN 0.489 nan 8.290 nan 0.000 0.571 481 N N 0.098 118.910 118.700 0.187 0.000 2.270 481 N HA -0.040 4.706 4.740 0.009 0.000 0.181 481 N C 2.111 177.588 175.510 -0.054 0.000 1.016 481 N CA 0.747 53.825 53.050 0.045 0.000 0.870 481 N CB -0.340 38.143 38.487 -0.007 0.000 0.979 481 N HN 0.447 nan 8.380 nan 0.000 0.431 482 R N 0.699 121.171 120.500 -0.047 0.000 2.091 482 R HA 0.009 4.354 4.340 0.009 0.000 0.238 482 R C 1.910 178.189 176.300 -0.036 0.000 1.136 482 R CA 1.245 57.326 56.100 -0.032 0.000 0.959 482 R CB -0.089 30.207 30.300 -0.007 0.000 0.856 482 R HN 0.151 nan 8.270 nan 0.000 0.437 483 M N 0.091 119.657 119.600 -0.058 0.000 2.319 483 M HA -0.101 4.384 4.480 0.009 0.000 0.265 483 M C 2.016 178.215 176.300 -0.168 0.000 1.068 483 M CA 0.756 55.975 55.300 -0.136 0.000 1.118 483 M CB -0.041 32.407 32.600 -0.253 0.000 1.395 483 M HN 0.182 nan 8.290 nan 0.000 0.435 484 L N 0.480 121.591 121.223 -0.187 0.000 2.141 484 L HA -0.055 4.290 4.340 0.009 0.000 0.209 484 L C 2.540 179.197 176.870 -0.354 0.000 1.094 484 L CA 1.646 56.289 54.840 -0.328 0.000 0.763 484 L CB -0.764 41.055 42.059 -0.400 0.000 0.908 484 L HN 0.204 nan 8.230 nan 0.000 0.437 485 A N 0.557 123.279 122.820 -0.163 0.000 1.851 485 A HA -0.127 4.199 4.320 0.009 0.000 0.216 485 A C -0.143 177.431 177.584 -0.017 0.000 1.195 485 A CA 2.055 54.072 52.037 -0.032 0.000 0.622 485 A CB -2.098 16.946 19.000 0.074 0.000 0.831 485 A HN 0.430 nan 8.150 nan 0.000 0.444 486 P HA -0.121 nan 4.420 nan 0.000 0.221 486 P C 1.391 178.669 177.300 -0.037 0.000 1.150 486 P CA 1.155 64.263 63.100 0.015 0.000 0.800 486 P CB -0.224 31.507 31.700 0.052 0.000 0.787 487 Y N -0.209 119.963 120.300 -0.213 0.000 2.163 487 Y HA -0.240 4.316 4.550 0.009 0.000 0.288 487 Y C 2.234 177.950 175.900 -0.307 0.000 1.136 487 Y CA 1.614 59.563 58.100 -0.252 0.000 1.147 487 Y CB -1.086 37.203 38.460 -0.286 0.000 0.987 487 Y HN -0.192 nan 8.280 nan 0.000 0.509 488 Y N 0.865 120.838 120.300 -0.545 0.000 2.181 488 Y HA -0.235 4.321 4.550 0.009 0.000 0.288 488 Y C 2.620 177.613 175.900 -1.512 0.000 1.146 488 Y CA 1.202 58.680 58.100 -1.036 0.000 1.164 488 Y CB -1.390 36.701 38.460 -0.616 0.000 0.982 488 Y HN 0.395 nan 8.280 nan 0.000 0.515 489 N N -0.471 117.815 118.700 -0.690 0.000 2.120 489 N HA -0.196 4.549 4.740 0.009 0.000 0.188 489 N C 1.744 176.711 175.510 -0.906 0.000 1.024 489 N CA 0.763 53.384 53.050 -0.715 0.000 0.852 489 N CB 0.150 38.488 38.487 -0.249 0.000 1.003 489 N HN 0.258 nan 8.380 nan 0.000 0.424 490 Q N 0.242 119.754 119.800 -0.479 0.000 2.096 490 Q HA -0.085 4.260 4.340 0.009 0.000 0.204 490 Q C 2.100 177.903 176.000 -0.328 0.000 0.982 490 Q CA 1.457 57.124 55.803 -0.227 0.000 0.850 490 Q CB -0.937 27.713 28.738 -0.145 0.000 0.901 490 Q HN 0.471 nan 8.270 nan 0.000 0.422 491 G N 0.163 108.607 108.800 -0.593 0.000 2.446 491 G HA2 -0.241 3.725 3.960 0.009 0.000 0.217 491 G HA3 -0.241 3.725 3.960 0.009 0.000 0.217 491 G C 1.110 175.956 174.900 -0.090 0.000 1.168 491 G CA 0.816 45.654 45.100 -0.436 0.000 0.771 491 G HN 0.253 nan 8.290 nan 0.000 0.551 492 F N 0.665 120.494 119.950 -0.203 0.000 2.095 492 F HA 0.070 4.603 4.527 0.009 0.000 0.298 492 F C 2.405 178.168 175.800 -0.063 0.000 1.104 492 F CA 0.119 58.019 58.000 -0.167 0.000 1.232 492 F CB -1.260 37.540 39.000 -0.333 0.000 0.987 492 F HN 0.049 nan 8.300 nan 0.000 0.475 493 F N 0.131 120.181 119.950 0.167 0.000 2.171 493 F HA -0.121 4.412 4.527 0.009 0.000 0.300 493 F C 2.347 178.190 175.800 0.073 0.000 1.090 493 F CA 0.633 58.701 58.000 0.114 0.000 1.293 493 F CB -1.554 37.491 39.000 0.075 0.000 1.013 493 F HN -0.062 nan 8.300 nan 0.000 0.486 494 L N -0.629 120.714 121.223 0.201 0.000 2.083 494 L HA -0.218 4.128 4.340 0.009 0.000 0.209 494 L C 2.403 179.318 176.870 0.075 0.000 1.083 494 L CA 0.961 55.862 54.840 0.102 0.000 0.752 494 L CB -0.748 41.326 42.059 0.025 0.000 0.899 494 L HN 0.140 nan 8.230 nan 0.000 0.433 495 L N -0.610 120.647 121.223 0.056 0.000 2.046 495 L HA -0.201 4.144 4.340 0.009 0.000 0.208 495 L C 2.500 179.418 176.870 0.079 0.000 1.077 495 L CA 1.324 56.165 54.840 0.002 0.000 0.747 495 L CB -0.669 41.348 42.059 -0.070 0.000 0.896 495 L HN 0.323 nan 8.230 nan 0.000 0.432 496 E N 0.415 120.713 120.200 0.164 0.000 2.110 496 E HA -0.227 4.129 4.350 0.009 0.000 0.193 496 E C 1.636 178.335 176.600 0.165 0.000 0.988 496 E CA 1.244 57.783 56.400 0.233 0.000 0.804 496 E CB -0.039 29.871 29.700 0.350 0.000 0.745 496 E HN 0.585 nan 8.360 nan 0.000 0.458 497 E N -1.075 119.204 120.200 0.133 0.000 2.479 497 E HA 0.086 4.441 4.350 0.009 0.000 0.193 497 E C 0.944 177.583 176.600 0.064 0.000 1.049 497 E CA 0.293 56.749 56.400 0.094 0.000 0.870 497 E CB 0.927 30.683 29.700 0.094 0.000 0.944 497 E HN 0.348 nan 8.360 nan 0.000 0.492 498 G N 0.441 109.273 108.800 0.054 0.000 2.485 498 G HA2 -0.171 3.794 3.960 0.009 0.000 0.181 498 G HA3 -0.171 3.794 3.960 0.009 0.000 0.181 498 G C 0.414 175.322 174.900 0.013 0.000 0.999 498 G CA -0.267 44.852 45.100 0.031 0.000 0.721 498 G HN 0.174 nan 8.290 nan 0.000 0.486 499 S N 0.647 116.351 115.700 0.006 0.000 2.614 499 S HA 0.599 5.075 4.470 0.009 0.000 0.265 499 S C 0.283 174.843 174.600 -0.066 0.000 1.303 499 S CA 0.035 58.220 58.200 -0.024 0.000 1.000 499 S CB 1.279 64.462 63.200 -0.029 0.000 0.935 499 S HN 0.446 nan 8.310 nan 0.000 0.551 500 K N 1.465 121.814 120.400 -0.084 0.000 2.221 500 K HA 0.365 4.690 4.320 0.009 0.000 0.243 500 K C -1.850 174.596 176.600 -0.258 0.000 0.968 500 K CA -2.269 53.935 56.287 -0.138 0.000 0.846 500 K CB 0.822 33.290 32.500 -0.053 0.000 1.141 500 K HN 0.224 nan 8.250 nan 0.000 0.434 501 P HA -0.269 nan 4.420 nan 0.000 0.215 501 P C 0.824 178.086 177.300 -0.062 0.000 1.153 501 P CA 1.550 64.171 63.100 -0.797 0.000 0.853 501 P CB 0.196 31.172 31.700 -1.207 0.000 0.788 502 E N 0.193 120.486 120.200 0.155 0.000 2.204 502 E HA -0.188 4.167 4.350 0.009 0.000 0.194 502 E C 1.187 177.871 176.600 0.139 0.000 0.989 502 E CA 1.132 57.709 56.400 0.295 0.000 0.824 502 E CB -1.032 28.837 29.700 0.281 0.000 0.756 502 E HN 0.209 nan 8.360 nan 0.000 0.477 503 D N 1.374 121.809 120.400 0.058 0.000 2.097 503 D HA -0.088 4.557 4.640 0.009 0.000 0.197 503 D C 2.273 178.600 176.300 0.044 0.000 0.984 503 D CA 1.180 55.203 54.000 0.039 0.000 0.826 503 D CB -0.197 40.607 40.800 0.007 0.000 0.973 503 D HN 0.103 nan 8.370 nan 0.000 0.460 504 V N 1.589 121.526 119.914 0.039 0.000 2.307 504 V HA -0.204 3.922 4.120 0.009 0.000 0.245 504 V C 1.877 178.011 176.094 0.065 0.000 1.045 504 V CA 1.734 64.062 62.300 0.047 0.000 1.024 504 V CB -0.404 31.498 31.823 0.131 0.000 0.651 504 V HN 0.034 nan 8.190 nan 0.000 0.449 505 D N 0.629 121.118 120.400 0.149 0.000 2.117 505 D HA -0.101 4.545 4.640 0.009 0.000 0.197 505 D C 2.204 178.574 176.300 0.118 0.000 0.987 505 D CA 1.579 55.664 54.000 0.142 0.000 0.829 505 D CB -0.673 40.266 40.800 0.232 0.000 0.961 505 D HN 0.446 nan 8.370 nan 0.000 0.460 506 G N 0.652 109.521 108.800 0.115 0.000 2.446 506 G HA2 -0.228 3.737 3.960 0.009 0.000 0.217 506 G HA3 -0.228 3.737 3.960 0.009 0.000 0.217 506 G C 1.869 176.824 174.900 0.092 0.000 1.168 506 G CA 0.871 46.029 45.100 0.096 0.000 0.771 506 G HN 0.240 nan 8.290 nan 0.000 0.551 507 V N 0.794 120.754 119.914 0.076 0.000 2.332 507 V HA -0.143 3.982 4.120 0.009 0.000 0.248 507 V C 2.899 179.070 176.094 0.127 0.000 1.055 507 V CA 1.632 63.977 62.300 0.076 0.000 1.038 507 V CB -0.360 31.481 31.823 0.030 0.000 0.651 507 V HN 0.340 nan 8.190 nan 0.000 0.450 508 L N -0.785 120.516 121.223 0.129 0.000 2.240 508 L HA -0.089 4.257 4.340 0.009 0.000 0.211 508 L C 2.473 179.558 176.870 0.357 0.000 1.106 508 L CA 1.202 56.192 54.840 0.250 0.000 0.793 508 L CB -0.411 41.720 42.059 0.120 0.000 0.927 508 L HN 0.364 nan 8.230 nan 0.000 0.446 509 E N -0.201 120.131 120.200 0.221 0.000 2.112 509 E HA -0.230 4.125 4.350 0.009 0.000 0.190 509 E C 1.952 178.629 176.600 0.128 0.000 0.979 509 E CA 0.737 57.246 56.400 0.182 0.000 0.814 509 E CB 0.103 29.879 29.700 0.127 0.000 0.762 509 E HN 0.418 nan 8.360 nan 0.000 0.460 510 E N 0.474 120.748 120.200 0.123 0.000 2.077 510 E HA -0.221 4.135 4.350 0.009 0.000 0.193 510 E C 1.837 178.492 176.600 0.091 0.000 0.989 510 E CA 0.822 57.273 56.400 0.086 0.000 0.800 510 E CB -0.120 29.633 29.700 0.089 0.000 0.746 510 E HN 0.181 nan 8.360 nan 0.000 0.452 511 F N -0.139 119.805 119.950 -0.009 0.000 2.161 511 F HA -0.096 4.436 4.527 0.009 0.000 0.300 511 F C 1.533 177.256 175.800 -0.128 0.000 1.089 511 F CA 2.212 60.160 58.000 -0.087 0.000 1.282 511 F CB 0.072 38.992 39.000 -0.133 0.000 1.010 511 F HN 0.193 nan 8.300 nan 0.000 0.485 512 G N -2.159 106.528 108.800 -0.189 0.000 2.902 512 G HA2 -0.108 3.858 3.960 0.009 0.000 0.215 512 G HA3 -0.108 3.858 3.960 0.009 0.000 0.215 512 G C 0.072 174.782 174.900 -0.317 0.000 0.976 512 G CA -0.391 44.526 45.100 -0.306 0.000 0.794 512 G HN 0.130 nan 8.290 nan 0.000 0.557 513 F N 1.720 121.592 119.950 -0.130 0.000 2.563 513 F HA 0.357 4.890 4.527 0.009 0.000 0.363 513 F C 1.817 177.608 175.800 -0.016 0.000 1.123 513 F CA 0.820 58.786 58.000 -0.055 0.000 1.307 513 F CB 1.030 40.064 39.000 0.057 0.000 1.115 513 F HN 0.015 nan 8.300 nan 0.000 0.592 514 K N 1.879 122.386 120.400 0.178 0.000 2.097 514 K HA -0.057 4.268 4.320 0.009 0.000 0.206 514 K C 0.239 176.916 176.600 0.129 0.000 1.049 514 K CA 1.242 57.594 56.287 0.109 0.000 0.933 514 K CB 0.125 32.674 32.500 0.082 0.000 0.717 514 K HN 0.667 nan 8.250 nan 0.000 0.442 515 M N -0.348 119.362 119.600 0.184 0.000 2.371 515 M HA 0.295 4.780 4.480 0.009 0.000 0.287 515 M C -0.789 175.591 176.300 0.134 0.000 1.149 515 M CA -0.689 54.685 55.300 0.123 0.000 0.929 515 M CB 2.021 34.675 32.600 0.091 0.000 1.683 515 M HN 0.103 nan 8.290 nan 0.000 0.470 516 G N 3.320 112.173 108.800 0.090 0.000 2.636 516 G HA2 0.358 4.323 3.960 0.009 0.000 0.246 516 G HA3 0.358 4.323 3.960 0.009 0.000 0.246 516 G C -2.082 172.815 174.900 -0.005 0.000 1.216 516 G CA -1.017 44.111 45.100 0.047 0.000 0.854 516 G HN 0.562 nan 8.290 nan 0.000 0.572 517 P HA -0.134 nan 4.420 nan 0.000 0.217 517 P C 1.411 178.364 177.300 -0.577 0.000 1.150 517 P CA 1.217 64.109 63.100 -0.347 0.000 0.832 517 P CB 0.064 31.279 31.700 -0.809 0.000 0.787 518 F N 0.459 120.222 119.950 -0.312 0.000 2.146 518 F HA -0.021 4.511 4.527 0.009 0.000 0.298 518 F C 2.841 178.747 175.800 0.176 0.000 1.096 518 F CA 1.138 58.958 58.000 -0.301 0.000 1.275 518 F CB -1.031 37.652 39.000 -0.527 0.000 1.008 518 F HN -0.244 nan 8.300 nan 0.000 0.480 519 R N 0.207 120.977 120.500 0.450 0.000 2.083 519 R HA -0.153 4.192 4.340 0.009 0.000 0.237 519 R C 2.226 178.640 176.300 0.190 0.000 1.137 519 R CA 1.734 57.996 56.100 0.270 0.000 0.951 519 R CB -1.103 29.156 30.300 -0.068 0.000 0.851 519 R HN 0.197 nan 8.270 nan 0.000 0.434 520 V N 0.304 120.291 119.914 0.123 0.000 2.343 520 V HA -0.249 3.877 4.120 0.009 0.000 0.247 520 V C 2.493 178.673 176.094 0.143 0.000 1.051 520 V CA 2.053 64.438 62.300 0.142 0.000 1.036 520 V CB -0.481 31.466 31.823 0.206 0.000 0.654 520 V HN 0.371 nan 8.190 nan 0.000 0.451 521 S N -0.539 115.194 115.700 0.055 0.000 2.368 521 S HA -0.230 4.245 4.470 0.009 0.000 0.225 521 S C 1.776 176.506 174.600 0.218 0.000 1.030 521 S CA 1.752 59.998 58.200 0.078 0.000 0.999 521 S CB -0.444 62.686 63.200 -0.117 0.000 0.844 521 S HN 0.636 nan 8.310 nan 0.000 0.459 522 D N 1.193 121.792 120.400 0.332 0.000 2.149 522 D HA -0.074 4.572 4.640 0.009 0.000 0.198 522 D C 1.881 178.247 176.300 0.109 0.000 0.990 522 D CA 0.661 54.832 54.000 0.285 0.000 0.839 522 D CB -0.405 40.697 40.800 0.502 0.000 0.948 522 D HN 0.319 nan 8.370 nan 0.000 0.460 523 L N 0.167 121.457 121.223 0.112 0.000 2.046 523 L HA -0.139 4.206 4.340 0.009 0.000 0.208 523 L C 2.050 178.953 176.870 0.054 0.000 1.077 523 L CA 1.391 56.258 54.840 0.044 0.000 0.747 523 L CB -0.266 41.837 42.059 0.072 0.000 0.896 523 L HN -0.007 nan 8.230 nan 0.000 0.432 524 A N -0.588 122.291 122.820 0.098 0.000 2.014 524 A HA 0.211 4.536 4.320 0.009 0.000 0.218 524 A C 1.123 178.753 177.584 0.078 0.000 1.163 524 A CA 0.974 53.072 52.037 0.101 0.000 0.652 524 A CB -0.500 18.590 19.000 0.150 0.000 0.808 524 A HN 0.617 nan 8.150 nan 0.000 0.449 525 G N -1.457 107.390 108.800 0.078 0.000 3.338 525 G HA2 -0.079 3.887 3.960 0.009 0.000 0.686 525 G HA3 -0.079 3.887 3.960 0.009 0.000 0.686 525 G C 0.148 175.089 174.900 0.069 0.000 1.053 525 G CA -0.216 44.919 45.100 0.059 0.000 0.852 525 G HN 0.420 nan 8.290 nan 0.000 0.545 526 L N 1.461 122.723 121.223 0.064 0.000 2.291 526 L HA 0.023 4.369 4.340 0.009 0.000 0.214 526 L C 2.624 179.512 176.870 0.030 0.000 1.120 526 L CA 1.349 56.221 54.840 0.054 0.000 0.799 526 L CB -0.325 41.699 42.059 -0.059 0.000 0.925 526 L HN 0.811 nan 8.230 nan 0.000 0.446 527 D N 0.031 120.354 120.400 -0.128 0.000 2.264 527 D HA -0.122 4.524 4.640 0.009 0.000 0.208 527 D C 2.000 178.320 176.300 0.034 0.000 0.966 527 D CA 0.800 54.679 54.000 -0.201 0.000 0.864 527 D CB -0.424 39.796 40.800 -0.968 0.000 0.933 527 D HN 0.203 nan 8.370 nan 0.000 0.499 528 V N 1.503 121.438 119.914 0.035 0.000 2.270 528 V HA -0.106 4.020 4.120 0.009 0.000 0.245 528 V C 2.852 179.029 176.094 0.138 0.000 1.043 528 V CA 2.140 64.486 62.300 0.077 0.000 1.014 528 V CB -1.177 30.698 31.823 0.086 0.000 0.645 528 V HN 0.405 nan 8.190 nan 0.000 0.447 529 G N -1.537 107.376 108.800 0.190 0.000 2.422 529 G HA2 -0.305 3.660 3.960 0.009 0.000 0.218 529 G HA3 -0.305 3.660 3.960 0.009 0.000 0.218 529 G C 1.343 176.405 174.900 0.271 0.000 1.146 529 G CA 0.715 45.957 45.100 0.236 0.000 0.769 529 G HN 0.567 nan 8.290 nan 0.000 0.547 530 W N 1.610 122.932 121.300 0.037 0.000 2.338 530 W HA -0.083 4.582 4.660 0.009 0.000 0.304 530 W C 2.606 179.138 176.519 0.022 0.000 1.212 530 W CA 1.650 59.010 57.345 0.026 0.000 1.264 530 W CB -0.238 29.206 29.460 -0.027 0.000 1.142 530 W HN 0.230 nan 8.180 nan 0.000 0.512 531 K N -0.144 120.280 120.400 0.040 0.000 2.057 531 K HA -0.177 4.148 4.320 0.009 0.000 0.206 531 K C 2.116 178.668 176.600 -0.080 0.000 1.050 531 K CA 2.133 58.330 56.287 -0.150 0.000 0.935 531 K CB -0.566 31.892 32.500 -0.070 0.000 0.715 531 K HN 0.195 nan 8.250 nan 0.000 0.439 532 I N 1.019 121.606 120.570 0.028 0.000 2.127 532 I HA -0.316 3.860 4.170 0.009 0.000 0.241 532 I C 2.538 178.678 176.117 0.038 0.000 1.075 532 I CA 1.477 62.813 61.300 0.061 0.000 1.334 532 I CB -0.239 37.846 38.000 0.142 0.000 1.040 532 I HN 0.179 nan 8.210 nan 0.000 0.405 533 R N 0.693 121.242 120.500 0.083 0.000 2.105 533 R HA -0.206 4.140 4.340 0.009 0.000 0.239 533 R C 2.289 178.586 176.300 -0.005 0.000 1.135 533 R CA 1.475 57.629 56.100 0.090 0.000 0.967 533 R CB -0.319 30.116 30.300 0.223 0.000 0.861 533 R HN 0.353 nan 8.270 nan 0.000 0.442 534 K N -0.362 119.977 120.400 -0.102 0.000 2.097 534 K HA -0.067 4.258 4.320 0.009 0.000 0.205 534 K C 2.148 178.679 176.600 -0.116 0.000 1.050 534 K CA 1.319 57.505 56.287 -0.168 0.000 0.938 534 K CB -0.310 31.980 32.500 -0.351 0.000 0.718 534 K HN 0.281 nan 8.250 nan 0.000 0.442 535 G N 1.151 109.893 108.800 -0.096 0.000 2.418 535 G HA2 -0.280 3.685 3.960 0.009 0.000 0.217 535 G HA3 -0.280 3.685 3.960 0.009 0.000 0.217 535 G C 1.173 176.032 174.900 -0.069 0.000 1.158 535 G CA 0.557 45.613 45.100 -0.073 0.000 0.771 535 G HN 0.341 nan 8.290 nan 0.000 0.545 536 Q N -0.016 119.743 119.800 -0.067 0.000 2.482 536 Q HA 0.271 4.616 4.340 0.009 0.000 0.209 536 Q C 1.595 177.554 176.000 -0.069 0.000 0.961 536 Q CA 0.220 55.975 55.803 -0.080 0.000 0.945 536 Q CB 0.190 28.875 28.738 -0.090 0.000 1.012 536 Q HN 0.488 nan 8.270 nan 0.000 0.515 537 G N 1.072 109.833 108.800 -0.065 0.000 2.198 537 G HA2 -0.278 3.688 3.960 0.009 0.000 0.260 537 G HA3 -0.278 3.688 3.960 0.009 0.000 0.260 537 G C 0.463 175.316 174.900 -0.077 0.000 1.025 537 G CA 0.265 45.327 45.100 -0.064 0.000 0.769 537 G HN 0.399 nan 8.290 nan 0.000 0.507 538 L N -1.345 119.832 121.223 -0.077 0.000 2.446 538 L HA 0.291 4.636 4.340 0.009 0.000 0.219 538 L C 2.273 179.050 176.870 -0.155 0.000 1.116 538 L CA 1.581 56.327 54.840 -0.157 0.000 0.844 538 L CB 0.445 42.449 42.059 -0.090 0.000 0.970 538 L HN 0.395 nan 8.230 nan 0.000 0.457 539 T N -2.255 112.283 114.554 -0.026 0.000 3.172 539 T HA 0.314 4.669 4.350 0.009 0.000 0.261 539 T C 0.188 174.911 174.700 0.039 0.000 0.854 539 T CA 0.445 62.581 62.100 0.059 0.000 0.848 539 T CB 0.545 69.555 68.868 0.238 0.000 1.267 539 T HN 0.287 nan 8.240 nan 0.000 0.581 540 G N 1.314 110.092 108.800 -0.037 0.000 2.623 540 G HA2 0.556 4.521 3.960 0.009 0.000 0.290 540 G HA3 0.556 4.521 3.960 0.009 0.000 0.290 540 G C -2.829 172.012 174.900 -0.097 0.000 1.437 540 G CA -0.796 44.263 45.100 -0.069 0.000 0.798 540 G HN -0.179 nan 8.290 nan 0.000 0.488 541 P HA 0.100 nan 4.420 nan 0.000 0.257 541 P C 0.698 177.989 177.300 -0.015 0.000 1.281 541 P CA 1.192 64.266 63.100 -0.043 0.000 0.826 541 P CB 1.160 32.833 31.700 -0.045 0.000 1.237 542 S N -2.465 113.225 115.700 -0.017 0.000 1.353 542 S HA -0.139 4.337 4.470 0.009 0.000 0.251 542 S C -0.109 174.474 174.600 -0.029 0.000 0.793 542 S CA -0.002 58.180 58.200 -0.030 0.000 1.064 542 S CB -2.239 60.932 63.200 -0.047 0.000 1.172 542 S HN 0.138 nan 8.310 nan 0.000 0.498 543 L N 4.636 125.846 121.223 -0.023 0.000 2.462 543 L HA 0.536 4.882 4.340 0.009 0.000 0.272 543 L C -2.299 174.559 176.870 -0.019 0.000 1.166 543 L CA -0.910 53.913 54.840 -0.028 0.000 0.880 543 L CB -0.175 41.872 42.059 -0.020 0.000 1.142 543 L HN 0.130 nan 8.230 nan 0.000 0.473 544 P HA 0.019 nan 4.420 nan 0.000 0.260 544 P C -2.030 175.266 177.300 -0.006 0.000 1.172 544 P CA -0.706 62.385 63.100 -0.015 0.000 0.760 544 P CB 0.020 31.708 31.700 -0.019 0.000 0.773 545 P HA -0.140 nan 4.420 nan 0.000 0.217 545 P C 0.998 178.306 177.300 0.013 0.000 1.148 545 P CA 1.633 64.739 63.100 0.009 0.000 0.828 545 P CB -0.063 31.643 31.700 0.010 0.000 0.783 546 G N -0.578 108.228 108.800 0.009 0.000 3.591 546 G HA2 0.116 4.081 3.960 0.009 0.000 0.282 546 G HA3 0.116 4.081 3.960 0.009 0.000 0.282 546 G C -0.098 174.809 174.900 0.012 0.000 1.238 546 G CA -0.035 45.072 45.100 0.013 0.000 0.993 546 G HN 0.120 nan 8.290 nan 0.000 0.542 547 T N 3.012 117.572 114.554 0.009 0.000 2.749 547 T HA 0.373 4.728 4.350 0.009 0.000 0.295 547 T C -2.147 172.564 174.700 0.019 0.000 0.936 547 T CA -0.810 61.291 62.100 0.002 0.000 1.060 547 T CB 1.658 70.513 68.868 -0.022 0.000 0.904 547 T HN 0.016 nan 8.240 nan 0.000 0.500 548 P HA 0.056 nan 4.420 nan 0.000 0.264 548 P C 1.050 178.381 177.300 0.051 0.000 1.183 548 P CA -0.190 62.932 63.100 0.037 0.000 0.763 548 P CB 0.474 32.197 31.700 0.037 0.000 0.807 549 V N 3.439 123.387 119.914 0.056 0.000 2.392 549 V HA -0.209 3.916 4.120 0.009 0.000 0.249 549 V C 1.565 177.737 176.094 0.130 0.000 1.059 549 V CA 1.843 64.191 62.300 0.079 0.000 1.051 549 V CB -0.750 31.101 31.823 0.047 0.000 0.658 549 V HN 0.562 nan 8.190 nan 0.000 0.455 550 R N -0.431 120.115 120.500 0.077 0.000 2.696 550 R HA 0.372 4.718 4.340 0.009 0.000 0.355 550 R C 0.019 176.449 176.300 0.216 0.000 1.138 550 R CA -0.042 56.156 56.100 0.164 0.000 1.059 550 R CB 0.435 30.739 30.300 0.008 0.000 1.380 550 R HN 0.285 nan 8.270 nan 0.000 0.578 551 K N 1.062 121.580 120.400 0.196 0.000 2.557 551 K HA 0.361 4.686 4.320 0.009 0.000 0.257 551 K C -1.305 175.342 176.600 0.077 0.000 0.933 551 K CA -0.796 55.587 56.287 0.160 0.000 0.820 551 K CB 1.932 34.485 32.500 0.088 0.000 1.330 551 K HN 0.024 nan 8.250 nan 0.000 0.432 552 R N 1.955 122.506 120.500 0.085 0.000 2.531 552 R HA 0.259 4.605 4.340 0.009 0.000 0.293 552 R C 0.113 176.447 176.300 0.056 0.000 1.124 552 R CA -0.666 55.436 56.100 0.003 0.000 0.945 552 R CB 1.597 31.819 30.300 -0.130 0.000 1.195 552 R HN 0.845 nan 8.270 nan 0.000 0.433 553 G N 1.780 110.606 108.800 0.042 0.000 2.651 553 G HA2 -0.116 3.850 3.960 0.009 0.000 0.207 553 G HA3 -0.116 3.850 3.960 0.009 0.000 0.207 553 G C 0.746 175.677 174.900 0.051 0.000 1.131 553 G CA -0.148 44.972 45.100 0.033 0.000 0.816 553 G HN 0.476 nan 8.290 nan 0.000 0.534 554 N N 0.566 119.302 118.700 0.061 0.000 2.457 554 N HA -0.006 4.740 4.740 0.009 0.000 0.180 554 N C 0.567 176.138 175.510 0.101 0.000 1.050 554 N CA 0.368 53.462 53.050 0.074 0.000 0.906 554 N CB 0.387 38.916 38.487 0.071 0.000 0.968 554 N HN 0.224 nan 8.380 nan 0.000 0.445 555 S N 0.580 116.355 115.700 0.126 0.000 2.473 555 S HA 0.271 4.747 4.470 0.009 0.000 0.307 555 S C -0.133 174.582 174.600 0.190 0.000 1.094 555 S CA -0.863 57.438 58.200 0.169 0.000 1.070 555 S CB 1.811 65.147 63.200 0.227 0.000 1.019 555 S HN 0.174 nan 8.310 nan 0.000 0.480 556 R N 2.681 123.254 120.500 0.122 0.000 2.619 556 R HA 0.033 4.378 4.340 0.009 0.000 0.268 556 R C -1.353 175.183 176.300 0.393 0.000 0.990 556 R CA 0.514 56.673 56.100 0.099 0.000 1.092 556 R CB 0.176 30.327 30.300 -0.249 0.000 0.935 556 R HN 0.713 nan 8.270 nan 0.000 0.415 557 Y N 1.769 122.250 120.300 0.301 0.000 2.457 557 Y HA 0.245 4.800 4.550 0.009 0.000 0.343 557 Y C -1.137 175.024 175.900 0.434 0.000 0.994 557 Y CA -0.594 57.746 58.100 0.400 0.000 1.031 557 Y CB 2.080 40.679 38.460 0.232 0.000 1.246 557 Y HN 0.600 nan 8.280 nan 0.000 0.449 558 S N 7.624 123.245 115.700 -0.132 0.000 2.420 558 S HA 0.378 4.854 4.470 0.009 0.000 0.313 558 S C -2.116 172.144 174.600 -0.567 0.000 1.079 558 S CA -1.751 56.367 58.200 -0.136 0.000 1.104 558 S CB 0.823 64.003 63.200 -0.034 0.000 0.969 558 S HN 0.613 nan 8.310 nan 0.000 0.471 559 P HA 0.065 nan 4.420 nan 0.000 0.249 559 P C 1.293 178.549 177.300 -0.074 0.000 1.241 559 P CA 0.083 63.213 63.100 0.050 0.000 0.781 559 P CB 0.059 31.947 31.700 0.313 0.000 1.088 560 L N -0.305 120.783 121.223 -0.226 0.000 2.012 560 L HA -0.129 4.216 4.340 0.009 0.000 0.210 560 L C 2.753 179.532 176.870 -0.152 0.000 1.073 560 L CA 2.084 56.850 54.840 -0.124 0.000 0.748 560 L CB -1.524 40.555 42.059 0.033 0.000 0.891 560 L HN 0.095 nan 8.230 nan 0.000 0.431 561 G N -0.478 108.135 108.800 -0.312 0.000 2.418 561 G HA2 -0.245 3.720 3.960 0.009 0.000 0.217 561 G HA3 -0.245 3.720 3.960 0.009 0.000 0.217 561 G C 1.123 175.833 174.900 -0.316 0.000 1.158 561 G CA 0.828 45.707 45.100 -0.369 0.000 0.771 561 G HN 0.321 nan 8.290 nan 0.000 0.545 562 D N 0.752 121.075 120.400 -0.128 0.000 2.104 562 D HA -0.128 4.517 4.640 0.009 0.000 0.194 562 D C 2.579 178.762 176.300 -0.195 0.000 0.994 562 D CA 1.061 55.031 54.000 -0.051 0.000 0.830 562 D CB -0.350 40.628 40.800 0.297 0.000 0.959 562 D HN 0.332 nan 8.370 nan 0.000 0.452 563 M N 0.115 119.689 119.600 -0.043 0.000 2.117 563 M HA -0.092 4.394 4.480 0.009 0.000 0.262 563 M C 2.391 178.588 176.300 -0.171 0.000 1.065 563 M CA 0.938 56.268 55.300 0.051 0.000 1.114 563 M CB -0.214 32.592 32.600 0.343 0.000 1.361 563 M HN -0.025 nan 8.290 nan 0.000 0.408 564 L N -0.694 120.281 121.223 -0.414 0.000 2.012 564 L HA -0.286 4.060 4.340 0.009 0.000 0.210 564 L C 2.613 179.120 176.870 -0.605 0.000 1.073 564 L CA 1.268 55.711 54.840 -0.661 0.000 0.748 564 L CB -0.901 40.621 42.059 -0.895 0.000 0.891 564 L HN 0.455 nan 8.230 nan 0.000 0.431 565 C N -0.114 118.785 119.300 -0.669 0.000 2.425 565 C HA -0.144 4.321 4.460 0.009 0.000 0.277 565 C C 2.587 177.082 174.990 -0.826 0.000 1.280 565 C CA 0.606 59.119 59.018 -0.842 0.000 1.744 565 C CB -0.801 25.795 27.740 -1.905 0.000 1.989 565 C HN 0.499 nan 8.230 nan 0.000 0.491 566 E N 0.588 120.444 120.200 -0.573 0.000 2.265 566 E HA -0.100 4.255 4.350 0.009 0.000 0.196 566 E C 1.981 178.484 176.600 -0.162 0.000 0.996 566 E CA 1.087 57.382 56.400 -0.175 0.000 0.832 566 E CB -0.099 29.618 29.700 0.028 0.000 0.756 566 E HN 0.692 nan 8.360 nan 0.000 0.491 567 A N -0.146 122.507 122.820 -0.279 0.000 2.275 567 A HA 0.323 4.649 4.320 0.009 0.000 0.212 567 A C 1.622 178.918 177.584 -0.479 0.000 1.201 567 A CA 0.617 52.480 52.037 -0.289 0.000 0.843 567 A CB -0.059 18.772 19.000 -0.281 0.000 0.873 567 A HN 0.285 nan 8.150 nan 0.000 0.492 568 G N -0.283 108.133 108.800 -0.640 0.000 2.148 568 G HA2 -0.271 3.694 3.960 0.009 0.000 0.254 568 G HA3 -0.271 3.694 3.960 0.009 0.000 0.254 568 G C 0.234 174.469 174.900 -1.108 0.000 0.981 568 G CA 0.251 44.767 45.100 -0.975 0.000 0.670 568 G HN 0.580 nan 8.290 nan 0.000 0.528 569 R N -0.008 119.957 120.500 -0.891 0.000 2.565 569 R HA 0.442 4.788 4.340 0.009 0.000 0.286 569 R C 0.225 176.248 176.300 -0.461 0.000 1.256 569 R CA -0.671 55.014 56.100 -0.692 0.000 1.238 569 R CB -0.056 29.790 30.300 -0.757 0.000 1.153 569 R HN 0.133 nan 8.270 nan 0.000 0.553 570 F N 0.822 120.593 119.950 -0.298 0.000 2.765 570 F HA 0.273 4.805 4.527 0.009 0.000 0.302 570 F C 1.649 177.349 175.800 -0.167 0.000 1.111 570 F CA -0.047 57.815 58.000 -0.231 0.000 1.359 570 F CB 0.105 39.021 39.000 -0.140 0.000 1.097 570 F HN 0.730 nan 8.300 nan 0.000 0.577 571 G N 0.084 108.875 108.800 -0.015 0.000 2.384 571 G HA2 -0.223 3.742 3.960 0.009 0.000 0.200 571 G HA3 -0.223 3.742 3.960 0.009 0.000 0.200 571 G C 0.680 175.480 174.900 -0.166 0.000 1.205 571 G CA 0.027 45.128 45.100 0.002 0.000 1.116 571 G HN 0.094 nan 8.290 nan 0.000 0.547 572 Q N 0.745 120.299 119.800 -0.410 0.000 2.124 572 Q HA -0.158 4.188 4.340 0.009 0.000 0.202 572 Q C 2.644 178.417 176.000 -0.378 0.000 0.977 572 Q CA 2.361 57.633 55.803 -0.885 0.000 0.850 572 Q CB -0.289 27.952 28.738 -0.828 0.000 0.901 572 Q HN 0.727 nan 8.270 nan 0.000 0.429 573 K N -0.227 120.067 120.400 -0.178 0.000 2.152 573 K HA -0.113 4.213 4.320 0.009 0.000 0.206 573 K C 1.661 178.225 176.600 -0.060 0.000 1.048 573 K CA 1.835 58.074 56.287 -0.079 0.000 0.933 573 K CB -0.416 32.078 32.500 -0.009 0.000 0.721 573 K HN 0.200 nan 8.250 nan 0.000 0.447 574 T N -4.086 110.426 114.554 -0.071 0.000 3.060 574 T HA 0.308 4.664 4.350 0.009 0.000 0.249 574 T C 1.385 176.032 174.700 -0.089 0.000 1.079 574 T CA 0.243 62.285 62.100 -0.097 0.000 1.013 574 T CB 0.441 69.195 68.868 -0.189 0.000 0.975 574 T HN 0.500 nan 8.240 nan 0.000 0.518 575 G N 1.210 109.975 108.800 -0.059 0.000 2.175 575 G HA2 -0.165 3.800 3.960 0.009 0.000 0.244 575 G HA3 -0.165 3.800 3.960 0.009 0.000 0.244 575 G C -0.170 174.865 174.900 0.224 0.000 0.982 575 G CA -0.009 45.142 45.100 0.085 0.000 0.641 575 G HN 0.617 nan 8.290 nan 0.000 0.527 576 K N -0.370 120.080 120.400 0.083 0.000 2.588 576 K HA 0.644 4.970 4.320 0.009 0.000 0.250 576 K C 0.420 176.959 176.600 -0.103 0.000 0.972 576 K CA 0.086 56.357 56.287 -0.027 0.000 0.821 576 K CB 1.370 33.698 32.500 -0.288 0.000 1.249 576 K HN 0.602 nan 8.250 nan 0.000 0.442 577 G N 0.604 109.397 108.800 -0.012 0.000 3.481 577 G HA2 0.153 4.119 3.960 0.009 0.000 0.180 577 G HA3 0.153 4.119 3.960 0.009 0.000 0.180 577 G C 0.026 174.734 174.900 -0.320 0.000 1.345 577 G CA -0.336 44.636 45.100 -0.214 0.000 1.104 577 G HN 0.496 nan 8.290 nan 0.000 0.749 578 W N 0.266 121.533 121.300 -0.055 0.000 2.388 578 W HA 0.253 4.919 4.660 0.009 0.000 0.294 578 W C 0.638 176.913 176.519 -0.406 0.000 1.212 578 W CA 0.432 57.601 57.345 -0.294 0.000 1.271 578 W CB -0.054 29.163 29.460 -0.404 0.000 1.126 578 W HN 0.133 nan 8.180 nan 0.000 0.535 579 Y N -0.069 120.395 120.300 0.274 0.000 2.631 579 Y HA 0.275 4.830 4.550 0.009 0.000 0.328 579 Y C 0.555 176.408 175.900 -0.078 0.000 1.118 579 Y CA -1.614 56.514 58.100 0.047 0.000 1.206 579 Y CB 0.297 38.722 38.460 -0.057 0.000 1.337 579 Y HN -0.191 nan 8.280 nan 0.000 0.515 580 Q N -0.156 119.627 119.800 -0.030 0.000 2.248 580 Q HA 0.609 4.954 4.340 0.009 0.000 0.263 580 Q C -1.991 173.750 176.000 -0.431 0.000 1.007 580 Q CA -0.834 54.914 55.803 -0.093 0.000 0.877 580 Q CB 1.835 30.551 28.738 -0.035 0.000 1.315 580 Q HN 0.636 nan 8.270 nan 0.000 0.454 581 Y N 0.184 120.515 120.300 0.052 0.000 2.570 581 Y HA 0.138 4.693 4.550 0.010 0.000 0.345 581 Y C 0.739 176.648 175.900 0.015 0.000 1.014 581 Y CA -0.779 57.349 58.100 0.048 0.000 1.063 581 Y CB 1.525 40.016 38.460 0.051 0.000 1.272 581 Y HN 0.844 nan 8.280 nan 0.000 0.477 582 D N 0.482 120.964 120.400 0.137 0.000 2.221 582 D HA -0.151 4.495 4.640 0.009 0.000 0.204 582 D C -0.231 176.111 176.300 0.070 0.000 0.982 582 D CA 1.427 55.469 54.000 0.070 0.000 0.857 582 D CB 0.298 41.132 40.800 0.056 0.000 0.934 582 D HN 0.704 nan 8.370 nan 0.000 0.475 583 K N -1.627 118.835 120.400 0.103 0.000 2.617 583 K HA 0.514 4.840 4.320 0.009 0.000 0.293 583 K C -3.336 173.302 176.600 0.063 0.000 1.034 583 K CA -1.903 54.420 56.287 0.060 0.000 0.884 583 K CB 0.848 33.367 32.500 0.032 0.000 1.541 583 K HN -0.348 nan 8.250 nan 0.000 0.409 584 P HA 0.007 nan 4.420 nan 0.000 0.262 584 P C -0.228 177.054 177.300 -0.029 0.000 1.182 584 P CA 0.067 63.155 63.100 -0.021 0.000 0.761 584 P CB 0.200 31.882 31.700 -0.030 0.000 0.795 585 L N 1.116 122.294 121.223 -0.076 0.000 4.696 585 L HA -0.174 4.172 4.340 0.009 0.000 0.425 585 L C 1.038 177.890 176.870 -0.029 0.000 1.115 585 L CA 1.586 56.384 54.840 -0.070 0.000 0.996 585 L CB -2.381 39.656 42.059 -0.036 0.000 2.077 585 L HN 0.598 nan 8.230 nan 0.000 0.792 586 G N -0.475 108.334 108.800 0.015 0.000 2.554 586 G HA2 0.241 4.207 3.960 0.009 0.000 0.238 586 G HA3 0.241 4.207 3.960 0.009 0.000 0.238 586 G C 1.021 176.006 174.900 0.141 0.000 1.259 586 G CA -0.011 45.151 45.100 0.104 0.000 0.843 586 G HN 0.437 nan 8.290 nan 0.000 0.582 587 R N 0.462 121.046 120.500 0.141 0.000 2.254 587 R HA 0.135 4.481 4.340 0.009 0.000 0.195 587 R C 0.314 176.747 176.300 0.220 0.000 0.957 587 R CA 0.258 56.448 56.100 0.149 0.000 1.024 587 R CB 0.241 30.595 30.300 0.090 0.000 0.952 587 R HN 0.437 nan 8.270 nan 0.000 0.484 588 I N 3.140 123.840 120.570 0.218 0.000 2.307 588 I HA 0.086 4.262 4.170 0.009 0.000 0.289 588 I C 0.247 176.405 176.117 0.067 0.000 1.021 588 I CA -0.802 60.573 61.300 0.125 0.000 1.224 588 I CB 0.706 38.730 38.000 0.040 0.000 1.376 588 I HN 0.114 nan 8.210 nan 0.000 0.470 589 H N 6.861 125.834 119.070 -0.161 0.000 2.487 589 H HA 0.606 5.168 4.556 0.009 0.000 0.333 589 H C -1.257 173.832 175.328 -0.399 0.000 1.114 589 H CA -0.737 54.973 56.048 -0.562 0.000 1.310 589 H CB 1.488 30.851 29.762 -0.664 0.000 1.462 589 H HN 0.400 nan 8.280 nan 0.000 0.516 590 K N 3.165 123.247 120.400 -0.531 0.000 2.512 590 K HA 0.342 4.668 4.320 0.009 0.000 0.263 590 K C -3.023 173.536 176.600 -0.068 0.000 0.966 590 K CA -2.164 53.902 56.287 -0.368 0.000 0.851 590 K CB 2.023 34.396 32.500 -0.211 0.000 1.395 590 K HN 0.456 nan 8.250 nan 0.000 0.440 591 P HA -0.005 nan 4.420 nan 0.000 0.265 591 P C -0.717 176.638 177.300 0.092 0.000 1.193 591 P CA 0.202 63.402 63.100 0.167 0.000 0.765 591 P CB 0.428 32.184 31.700 0.093 0.000 0.823 592 D N 4.156 124.627 120.400 0.117 0.000 2.329 592 D HA 0.191 4.836 4.640 0.009 0.000 0.232 592 D C -1.669 174.712 176.300 0.135 0.000 1.088 592 D CA -2.474 51.591 54.000 0.110 0.000 0.835 592 D CB 0.962 41.834 40.800 0.119 0.000 1.078 592 D HN 0.072 nan 8.370 nan 0.000 0.495 593 P HA -0.102 nan 4.420 nan 0.000 0.217 593 P C 1.292 178.668 177.300 0.127 0.000 1.148 593 P CA 0.806 63.962 63.100 0.092 0.000 0.828 593 P CB 0.057 31.799 31.700 0.071 0.000 0.783 594 W N 0.085 121.379 121.300 -0.010 0.000 2.338 594 W HA -0.184 4.482 4.660 0.010 0.000 0.304 594 W C 1.955 178.490 176.519 0.027 0.000 1.212 594 W CA 0.947 58.285 57.345 -0.011 0.000 1.264 594 W CB -0.853 28.572 29.460 -0.060 0.000 1.142 594 W HN -0.154 nan 8.180 nan 0.000 0.512 595 L N 0.491 121.923 121.223 0.348 0.000 2.093 595 L HA -0.185 4.161 4.340 0.009 0.000 0.208 595 L C 2.530 179.470 176.870 0.116 0.000 1.085 595 L CA 2.367 57.363 54.840 0.260 0.000 0.755 595 L CB -0.957 41.241 42.059 0.232 0.000 0.904 595 L HN -0.140 nan 8.230 nan 0.000 0.435 596 S N -1.299 114.432 115.700 0.053 0.000 2.368 596 S HA -0.184 4.292 4.470 0.009 0.000 0.225 596 S C 1.809 176.376 174.600 -0.054 0.000 1.030 596 S CA 1.786 59.990 58.200 0.007 0.000 0.999 596 S CB -0.468 62.736 63.200 0.006 0.000 0.844 596 S HN 0.567 nan 8.310 nan 0.000 0.459 597 T N 1.917 116.401 114.554 -0.118 0.000 2.737 597 T HA -0.038 4.318 4.350 0.009 0.000 0.265 597 T C 1.449 175.997 174.700 -0.255 0.000 1.038 597 T CA 1.167 63.153 62.100 -0.190 0.000 1.144 597 T CB -0.501 68.223 68.868 -0.240 0.000 0.866 597 T HN 0.404 nan 8.240 nan 0.000 0.434 598 F N 1.977 121.556 119.950 -0.618 0.000 2.063 598 F HA -0.170 4.363 4.527 0.009 0.000 0.298 598 F C 1.865 177.513 175.800 -0.254 0.000 1.109 598 F CA 1.210 58.829 58.000 -0.635 0.000 1.212 598 F CB -0.571 37.840 39.000 -0.982 0.000 0.973 598 F HN -0.007 nan 8.300 nan 0.000 0.480 599 L N -0.016 121.085 121.223 -0.202 0.000 2.056 599 L HA -0.152 4.194 4.340 0.009 0.000 0.207 599 L C 2.660 179.462 176.870 -0.114 0.000 1.078 599 L CA 1.789 56.512 54.840 -0.194 0.000 0.749 599 L CB -1.709 40.342 42.059 -0.013 0.000 0.901 599 L HN 0.171 nan 8.230 nan 0.000 0.433 600 S N -0.361 115.277 115.700 -0.104 0.000 2.359 600 S HA -0.245 4.231 4.470 0.009 0.000 0.224 600 S C 1.797 176.327 174.600 -0.116 0.000 1.035 600 S CA 1.605 59.754 58.200 -0.085 0.000 1.018 600 S CB -0.212 62.941 63.200 -0.080 0.000 0.876 600 S HN 0.661 nan 8.310 nan 0.000 0.448 601 Q N -0.234 119.470 119.800 -0.160 0.000 2.123 601 Q HA -0.151 4.194 4.340 0.009 0.000 0.199 601 Q C 2.021 177.901 176.000 -0.200 0.000 0.966 601 Q CA 1.349 57.046 55.803 -0.177 0.000 0.845 601 Q CB -0.667 27.967 28.738 -0.173 0.000 0.907 601 Q HN 0.656 nan 8.270 nan 0.000 0.439 602 Y N 1.937 122.024 120.300 -0.355 0.000 2.145 602 Y HA -0.147 4.409 4.550 0.009 0.000 0.286 602 Y C 2.295 178.098 175.900 -0.162 0.000 1.145 602 Y CA 1.972 59.895 58.100 -0.294 0.000 1.148 602 Y CB -0.012 38.190 38.460 -0.430 0.000 0.981 602 Y HN -0.005 nan 8.280 nan 0.000 0.507 603 R N -0.202 120.268 120.500 -0.051 0.000 2.081 603 R HA -0.197 4.148 4.340 0.009 0.000 0.235 603 R C 2.199 178.370 176.300 -0.215 0.000 1.131 603 R CA 1.604 57.651 56.100 -0.087 0.000 0.960 603 R CB -0.361 29.941 30.300 0.003 0.000 0.856 603 R HN 0.345 nan 8.270 nan 0.000 0.436 604 E N 0.855 120.916 120.200 -0.233 0.000 2.028 604 E HA -0.130 4.226 4.350 0.009 0.000 0.191 604 E C 1.861 178.118 176.600 -0.572 0.000 0.988 604 E CA 1.366 57.593 56.400 -0.288 0.000 0.799 604 E CB -0.309 29.276 29.700 -0.191 0.000 0.755 604 E HN 0.032 nan 8.360 nan 0.000 0.447 605 V N 0.968 120.535 119.914 -0.579 0.000 2.380 605 V HA -0.241 3.884 4.120 0.009 0.000 0.251 605 V C 1.812 177.302 176.094 -1.008 0.000 1.063 605 V CA 2.236 64.080 62.300 -0.760 0.000 1.055 605 V CB -0.679 30.681 31.823 -0.771 0.000 0.657 605 V HN 0.454 nan 8.190 nan 0.000 0.455 606 H N -1.643 117.063 119.070 -0.606 0.000 2.549 606 H HA 0.214 4.775 4.556 0.009 0.000 0.279 606 H C 0.508 175.675 175.328 -0.269 0.000 1.018 606 H CA 0.093 55.887 56.048 -0.423 0.000 1.175 606 H CB -0.265 29.213 29.762 -0.473 0.000 1.485 606 H HN 0.678 nan 8.280 nan 0.000 0.543 607 H N -0.327 118.701 119.070 -0.071 0.000 2.692 607 H HA -0.140 4.422 4.556 0.009 0.000 0.316 607 H C -0.124 175.192 175.328 -0.020 0.000 1.176 607 H CA 0.319 56.341 56.048 -0.044 0.000 1.142 607 H CB -2.282 27.459 29.762 -0.036 0.000 1.475 607 H HN 0.352 nan 8.280 nan 0.000 0.423 608 I N 1.384 121.958 120.570 0.007 0.000 2.337 608 I HA 0.039 4.214 4.170 0.009 0.000 0.291 608 I C 0.873 177.013 176.117 0.038 0.000 1.046 608 I CA 0.035 61.353 61.300 0.030 0.000 1.324 608 I CB 0.637 38.655 38.000 0.030 0.000 1.409 608 I HN 0.311 nan 8.210 nan 0.000 0.494 609 E N 6.416 126.642 120.200 0.043 0.000 2.376 609 E HA 0.056 4.411 4.350 0.009 0.000 0.266 609 E C -0.477 176.145 176.600 0.038 0.000 1.009 609 E CA -0.457 55.966 56.400 0.037 0.000 0.902 609 E CB 0.656 30.375 29.700 0.031 0.000 0.972 609 E HN 0.387 nan 8.360 nan 0.000 0.439 610 Q N 2.525 122.344 119.800 0.032 0.000 2.299 610 Q HA 0.346 4.692 4.340 0.009 0.000 0.246 610 Q C -0.055 175.964 176.000 0.032 0.000 0.935 610 Q CA 0.121 55.944 55.803 0.033 0.000 0.887 610 Q CB 1.334 30.087 28.738 0.025 0.000 1.223 610 Q HN 0.393 nan 8.270 nan 0.000 0.439 611 R N -0.008 120.514 120.500 0.036 0.000 2.854 611 R HA 0.466 4.811 4.340 0.009 0.000 0.271 611 R C -0.641 175.680 176.300 0.034 0.000 0.994 611 R CA -0.736 55.386 56.100 0.036 0.000 0.945 611 R CB 1.622 31.948 30.300 0.045 0.000 1.194 611 R HN 0.428 nan 8.270 nan 0.000 0.476 612 T N 2.896 117.470 114.554 0.032 0.000 2.727 612 T HA 0.288 4.643 4.350 0.009 0.000 0.295 612 T C 0.377 175.101 174.700 0.039 0.000 0.915 612 T CA 0.012 62.130 62.100 0.031 0.000 1.066 612 T CB -0.135 68.750 68.868 0.028 0.000 0.891 612 T HN 0.236 nan 8.240 nan 0.000 0.516 613 I N 3.707 124.299 120.570 0.037 0.000 2.331 613 I HA 0.230 4.406 4.170 0.009 0.000 0.292 613 I C 1.047 177.188 176.117 0.040 0.000 0.998 613 I CA -0.619 60.707 61.300 0.043 0.000 1.267 613 I CB 1.204 39.226 38.000 0.036 0.000 1.386 613 I HN 0.600 nan 8.210 nan 0.000 0.476 614 S N 5.327 121.058 115.700 0.052 0.000 2.603 614 S HA 0.166 4.641 4.470 0.009 0.000 0.268 614 S C 1.107 175.730 174.600 0.039 0.000 1.317 614 S CA -0.666 57.564 58.200 0.050 0.000 1.012 614 S CB 1.497 64.737 63.200 0.066 0.000 0.926 614 S HN 0.783 nan 8.310 nan 0.000 0.539 615 K N 0.914 121.337 120.400 0.038 0.000 2.074 615 K HA -0.268 4.058 4.320 0.009 0.000 0.209 615 K C 2.042 178.658 176.600 0.025 0.000 1.048 615 K CA 2.047 58.353 56.287 0.032 0.000 0.926 615 K CB -0.363 32.164 32.500 0.045 0.000 0.713 615 K HN 0.877 nan 8.250 nan 0.000 0.444 616 E N 0.514 120.744 120.200 0.050 0.000 2.077 616 E HA -0.256 4.099 4.350 0.009 0.000 0.193 616 E C 1.981 178.609 176.600 0.047 0.000 0.989 616 E CA 1.490 57.928 56.400 0.064 0.000 0.800 616 E CB -0.038 29.725 29.700 0.105 0.000 0.746 616 E HN 0.474 nan 8.360 nan 0.000 0.452 617 E N 0.311 120.552 120.200 0.068 0.000 2.072 617 E HA -0.180 4.175 4.350 0.009 0.000 0.191 617 E C 2.139 178.635 176.600 -0.175 0.000 0.985 617 E CA 1.227 57.639 56.400 0.019 0.000 0.801 617 E CB -0.096 29.669 29.700 0.108 0.000 0.750 617 E HN 0.373 nan 8.360 nan 0.000 0.452 618 I N 0.549 121.059 120.570 -0.099 0.000 2.179 618 I HA -0.247 3.929 4.170 0.009 0.000 0.242 618 I C 2.477 178.480 176.117 -0.189 0.000 1.088 618 I CA 0.576 61.800 61.300 -0.128 0.000 1.357 618 I CB -0.234 37.726 38.000 -0.068 0.000 1.051 618 I HN 0.251 nan 8.210 nan 0.000 0.409 619 L N 0.889 122.013 121.223 -0.165 0.000 1.994 619 L HA -0.213 4.132 4.340 0.009 0.000 0.208 619 L C 2.399 179.043 176.870 -0.376 0.000 1.071 619 L CA 1.954 56.656 54.840 -0.230 0.000 0.745 619 L CB -0.610 41.351 42.059 -0.164 0.000 0.892 619 L HN 0.190 nan 8.230 nan 0.000 0.431 620 E N -0.875 119.080 120.200 -0.409 0.000 2.106 620 E HA -0.202 4.154 4.350 0.009 0.000 0.192 620 E C 2.300 178.535 176.600 -0.609 0.000 0.984 620 E CA 1.027 56.999 56.400 -0.712 0.000 0.806 620 E CB -0.110 29.428 29.700 -0.270 0.000 0.750 620 E HN 0.468 nan 8.360 nan 0.000 0.458 621 R N 0.080 120.218 120.500 -0.603 0.000 2.075 621 R HA -0.062 4.284 4.340 0.009 0.000 0.232 621 R C 2.443 178.616 176.300 -0.212 0.000 1.126 621 R CA 1.182 56.998 56.100 -0.474 0.000 0.963 621 R CB -0.279 29.730 30.300 -0.484 0.000 0.858 621 R HN 0.225 nan 8.270 nan 0.000 0.435 622 C N 0.460 119.627 119.300 -0.223 0.000 2.476 622 C HA 0.007 4.472 4.460 0.009 0.000 0.278 622 C C 2.570 177.611 174.990 0.084 0.000 1.274 622 C CA 0.431 59.382 59.018 -0.112 0.000 1.713 622 C CB -0.776 26.833 27.740 -0.218 0.000 2.039 622 C HN 0.435 nan 8.230 nan 0.000 0.484 623 L N -0.438 120.744 121.223 -0.069 0.000 2.056 623 L HA -0.139 4.206 4.340 0.009 0.000 0.207 623 L C 2.528 179.513 176.870 0.191 0.000 1.078 623 L CA 1.660 56.512 54.840 0.019 0.000 0.749 623 L CB -0.753 41.174 42.059 -0.220 0.000 0.901 623 L HN 0.345 nan 8.230 nan 0.000 0.433 624 Y N 0.097 120.448 120.300 0.084 0.000 2.395 624 Y HA -0.123 4.433 4.550 0.009 0.000 0.293 624 Y C 3.056 178.993 175.900 0.061 0.000 1.123 624 Y CA 0.532 58.692 58.100 0.099 0.000 1.227 624 Y CB -1.214 37.344 38.460 0.164 0.000 1.012 624 Y HN 0.281 nan 8.280 nan 0.000 0.552 625 S N 0.071 115.882 115.700 0.185 0.000 2.368 625 S HA -0.205 4.270 4.470 0.009 0.000 0.225 625 S C 2.081 176.712 174.600 0.052 0.000 1.030 625 S CA 1.208 59.480 58.200 0.120 0.000 0.999 625 S CB -1.086 62.167 63.200 0.089 0.000 0.844 625 S HN 0.438 nan 8.310 nan 0.000 0.459 626 L N 0.922 122.164 121.223 0.032 0.000 2.027 626 L HA 0.125 4.470 4.340 0.009 0.000 0.206 626 L C 2.396 179.137 176.870 -0.215 0.000 1.074 626 L CA 1.458 56.224 54.840 -0.123 0.000 0.745 626 L CB -0.325 41.620 42.059 -0.191 0.000 0.898 626 L HN 0.290 nan 8.230 nan 0.000 0.433 627 I N -0.083 120.404 120.570 -0.138 0.000 2.315 627 I HA -0.270 3.906 4.170 0.009 0.000 0.248 627 I C 2.162 177.956 176.117 -0.538 0.000 1.117 627 I CA 1.220 62.306 61.300 -0.356 0.000 1.404 627 I CB -0.359 37.556 38.000 -0.142 0.000 1.071 627 I HN 0.393 nan 8.210 nan 0.000 0.419 628 N N 0.749 119.363 118.700 -0.143 0.000 2.188 628 N HA -0.234 4.512 4.740 0.009 0.000 0.184 628 N C 1.754 177.268 175.510 0.007 0.000 1.018 628 N CA 1.281 54.369 53.050 0.063 0.000 0.858 628 N CB 0.007 38.583 38.487 0.148 0.000 0.989 628 N HN 0.187 nan 8.380 nan 0.000 0.426 629 E N 0.013 120.174 120.200 -0.066 0.000 2.106 629 E HA 0.065 4.420 4.350 0.009 0.000 0.192 629 E C 1.742 178.278 176.600 -0.107 0.000 0.984 629 E CA 1.104 57.470 56.400 -0.057 0.000 0.806 629 E CB -0.463 29.201 29.700 -0.061 0.000 0.750 629 E HN 0.384 nan 8.360 nan 0.000 0.458 630 A N -0.099 122.578 122.820 -0.237 0.000 1.908 630 A HA -0.160 4.166 4.320 0.009 0.000 0.218 630 A C 1.935 179.420 177.584 -0.165 0.000 1.181 630 A CA 1.457 53.342 52.037 -0.253 0.000 0.627 630 A CB -0.874 17.884 19.000 -0.403 0.000 0.818 630 A HN 0.328 nan 8.150 nan 0.000 0.445 631 F N -0.051 119.848 119.950 -0.086 0.000 2.134 631 F HA -0.081 4.452 4.527 0.009 0.000 0.299 631 F C 2.514 178.197 175.800 -0.196 0.000 1.097 631 F CA 1.137 59.054 58.000 -0.137 0.000 1.264 631 F CB -0.775 38.244 39.000 0.031 0.000 1.001 631 F HN 0.153 nan 8.300 nan 0.000 0.479 632 R N 0.147 120.704 120.500 0.095 0.000 2.091 632 R HA -0.173 4.172 4.340 0.009 0.000 0.238 632 R C 2.297 178.586 176.300 -0.018 0.000 1.136 632 R CA 1.720 57.842 56.100 0.036 0.000 0.959 632 R CB -0.815 29.508 30.300 0.039 0.000 0.856 632 R HN 0.288 nan 8.270 nan 0.000 0.437 633 I N 0.857 121.404 120.570 -0.038 0.000 2.226 633 I HA -0.308 3.868 4.170 0.009 0.000 0.245 633 I C 2.244 178.308 176.117 -0.088 0.000 1.100 633 I CA 1.309 62.588 61.300 -0.035 0.000 1.374 633 I CB -0.172 37.816 38.000 -0.020 0.000 1.057 633 I HN 0.143 nan 8.210 nan 0.000 0.413 634 L N 0.051 121.141 121.223 -0.222 0.000 2.027 634 L HA -0.224 4.121 4.340 0.009 0.000 0.206 634 L C 2.582 179.255 176.870 -0.329 0.000 1.074 634 L CA 1.302 55.907 54.840 -0.392 0.000 0.745 634 L CB -0.556 40.956 42.059 -0.911 0.000 0.898 634 L HN 0.199 nan 8.230 nan 0.000 0.433 635 E N 0.923 120.943 120.200 -0.300 0.000 2.097 635 E HA -0.267 4.089 4.350 0.009 0.000 0.196 635 E C 1.755 178.366 176.600 0.018 0.000 1.000 635 E CA 1.635 58.028 56.400 -0.012 0.000 0.804 635 E CB -0.003 29.733 29.700 0.061 0.000 0.740 635 E HN 0.444 nan 8.360 nan 0.000 0.454 636 E N -1.464 118.736 120.200 0.000 0.000 2.489 636 E HA 0.155 4.510 4.350 0.009 0.000 0.193 636 E C 0.773 177.393 176.600 0.034 0.000 1.057 636 E CA 0.336 56.755 56.400 0.033 0.000 0.866 636 E CB 0.227 29.950 29.700 0.038 0.000 0.916 636 E HN 0.428 nan 8.360 nan 0.000 0.500 637 G N 1.385 110.189 108.800 0.006 0.000 2.160 637 G HA2 -0.293 3.672 3.960 0.009 0.000 0.251 637 G HA3 -0.293 3.672 3.960 0.009 0.000 0.251 637 G C 0.877 175.802 174.900 0.041 0.000 1.008 637 G CA 0.446 45.552 45.100 0.009 0.000 0.724 637 G HN 0.152 nan 8.290 nan 0.000 0.514 638 M N -0.295 119.329 119.600 0.041 0.000 2.558 638 M HA 0.455 4.940 4.480 0.009 0.000 0.255 638 M C 1.196 177.547 176.300 0.086 0.000 1.113 638 M CA 1.105 56.449 55.300 0.072 0.000 1.097 638 M CB -0.384 32.261 32.600 0.076 0.000 1.426 638 M HN 0.955 nan 8.290 nan 0.000 0.488 639 A N -1.065 121.795 122.820 0.066 0.000 2.475 639 A HA 0.782 5.107 4.320 0.009 0.000 0.301 639 A C 0.611 178.245 177.584 0.084 0.000 1.059 639 A CA -0.128 51.973 52.037 0.106 0.000 0.710 639 A CB 0.910 19.967 19.000 0.095 0.000 1.288 639 A HN 0.211 nan 8.150 nan 0.000 0.408 640 A N 1.170 124.077 122.820 0.144 0.000 2.030 640 A HA 0.396 4.722 4.320 0.009 0.000 0.215 640 A C 0.957 178.507 177.584 -0.058 0.000 1.164 640 A CA 0.795 52.880 52.037 0.079 0.000 0.697 640 A CB 0.083 19.195 19.000 0.186 0.000 0.827 640 A HN 0.730 nan 8.150 nan 0.000 0.457 641 R N -1.764 118.613 120.500 -0.204 0.000 2.643 641 R HA 0.284 4.630 4.340 0.009 0.000 0.269 641 R C -2.532 173.685 176.300 -0.137 0.000 1.037 641 R CA -1.644 54.309 56.100 -0.245 0.000 0.894 641 R CB 1.391 31.341 30.300 -0.582 0.000 1.238 641 R HN -0.116 nan 8.270 nan 0.000 0.459 642 P HA -0.162 nan 4.420 nan 0.000 0.218 642 P C 0.340 177.641 177.300 0.001 0.000 1.148 642 P CA 1.384 64.510 63.100 0.043 0.000 0.822 642 P CB 0.431 32.121 31.700 -0.016 0.000 0.784 643 E N -1.121 119.058 120.200 -0.034 0.000 2.160 643 E HA -0.203 4.153 4.350 0.009 0.000 0.195 643 E C 2.059 178.741 176.600 0.137 0.000 0.991 643 E CA 1.081 57.529 56.400 0.080 0.000 0.810 643 E CB -0.730 28.991 29.700 0.035 0.000 0.742 643 E HN 0.403 nan 8.360 nan 0.000 0.466 644 H N -0.144 118.930 119.070 0.007 0.000 2.389 644 H HA -0.016 4.546 4.556 0.010 0.000 0.299 644 H C 2.032 177.371 175.328 0.017 0.000 1.081 644 H CA 0.958 57.007 56.048 0.001 0.000 1.345 644 H CB -0.307 29.465 29.762 0.017 0.000 1.393 644 H HN 0.188 nan 8.280 nan 0.000 0.520 645 I N 0.417 121.083 120.570 0.159 0.000 2.286 645 I HA -0.232 3.943 4.170 0.009 0.000 0.248 645 I C 1.760 177.926 176.117 0.080 0.000 1.115 645 I CA 1.296 62.657 61.300 0.101 0.000 1.392 645 I CB -0.111 37.898 38.000 0.016 0.000 1.065 645 I HN 0.115 nan 8.210 nan 0.000 0.418 646 D N 0.522 120.945 120.400 0.038 0.000 2.144 646 D HA -0.123 4.522 4.640 0.009 0.000 0.200 646 D C 2.355 178.656 176.300 0.001 0.000 0.978 646 D CA 0.971 54.964 54.000 -0.013 0.000 0.833 646 D CB -0.266 40.607 40.800 0.121 0.000 0.961 646 D HN 0.094 nan 8.370 nan 0.000 0.470 647 V N 1.060 120.995 119.914 0.036 0.000 2.287 647 V HA -0.245 3.880 4.120 0.009 0.000 0.248 647 V C 2.503 178.637 176.094 0.067 0.000 1.053 647 V CA 1.240 63.584 62.300 0.073 0.000 1.027 647 V CB -0.376 31.460 31.823 0.022 0.000 0.646 647 V HN 0.200 nan 8.190 nan 0.000 0.447 648 I N -1.562 119.028 120.570 0.034 0.000 2.163 648 I HA -0.297 3.879 4.170 0.009 0.000 0.243 648 I C 2.378 178.475 176.117 -0.034 0.000 1.085 648 I CA 1.985 63.271 61.300 -0.023 0.000 1.347 648 I CB -0.358 37.703 38.000 0.102 0.000 1.044 648 I HN 0.267 nan 8.210 nan 0.000 0.408 649 Y N 0.425 120.746 120.300 0.034 0.000 2.263 649 Y HA -0.141 4.415 4.550 0.010 0.000 0.292 649 Y C 2.318 178.280 175.900 0.103 0.000 1.130 649 Y CA 1.222 59.392 58.100 0.117 0.000 1.179 649 Y CB -0.253 38.143 38.460 -0.106 0.000 0.998 649 Y HN 0.055 nan 8.280 nan 0.000 0.532 650 L N -1.325 119.881 121.223 -0.029 0.000 2.017 650 L HA -0.274 4.071 4.340 0.009 0.000 0.208 650 L C 1.717 178.336 176.870 -0.419 0.000 1.073 650 L CA 1.837 56.520 54.840 -0.262 0.000 0.745 650 L CB -0.429 41.289 42.059 -0.568 0.000 0.894 650 L HN 0.310 nan 8.230 nan 0.000 0.432 651 H N -2.388 116.580 119.070 -0.171 0.000 2.654 651 H HA 0.120 4.682 4.556 0.009 0.000 0.264 651 H C 1.976 177.065 175.328 -0.398 0.000 0.954 651 H CA 0.568 56.464 56.048 -0.252 0.000 1.199 651 H CB 0.379 29.981 29.762 -0.268 0.000 1.446 651 H HN 0.248 nan 8.280 nan 0.000 0.516 652 G N -1.246 107.278 108.800 -0.461 0.000 2.709 652 G HA2 -0.066 3.900 3.960 0.009 0.000 0.208 652 G HA3 -0.066 3.900 3.960 0.009 0.000 0.208 652 G C 0.301 174.666 174.900 -0.891 0.000 1.129 652 G CA 0.102 44.627 45.100 -0.959 0.000 0.793 652 G HN 0.325 nan 8.290 nan 0.000 0.524 653 Y N -0.489 119.675 120.300 -0.226 0.000 2.717 653 Y HA 0.375 4.931 4.550 0.010 0.000 0.250 653 Y C 1.642 177.651 175.900 0.182 0.000 1.149 653 Y CA -0.523 57.534 58.100 -0.072 0.000 1.211 653 Y CB 0.973 39.182 38.460 -0.419 0.000 1.289 653 Y HN 0.187 nan 8.280 nan 0.000 0.552 654 G N 0.273 109.163 108.800 0.151 0.000 2.198 654 G HA2 -0.320 3.646 3.960 0.009 0.000 0.260 654 G HA3 -0.320 3.646 3.960 0.009 0.000 0.260 654 G C 0.174 175.088 174.900 0.023 0.000 1.025 654 G CA 0.103 45.270 45.100 0.112 0.000 0.769 654 G HN 0.488 nan 8.290 nan 0.000 0.507 655 W N 1.891 123.096 121.300 -0.158 0.000 2.264 655 W HA 0.358 5.023 4.660 0.009 0.000 0.331 655 W C -1.789 174.386 176.519 -0.575 0.000 1.364 655 W CA -1.384 55.654 57.345 -0.513 0.000 1.253 655 W CB 0.618 29.977 29.460 -0.169 0.000 1.215 655 W HN 0.222 nan 8.180 nan 0.000 0.561 656 P HA -0.075 nan 4.420 nan 0.000 0.267 656 P C 0.749 177.591 177.300 -0.762 0.000 1.209 656 P CA 0.548 62.997 63.100 -1.085 0.000 0.763 656 P CB 0.418 31.088 31.700 -1.716 0.000 0.816 657 R N 4.625 124.787 120.500 -0.563 0.000 2.152 657 R HA -0.165 4.181 4.340 0.009 0.000 0.232 657 R C 1.679 177.734 176.300 -0.409 0.000 1.117 657 R CA 1.375 57.220 56.100 -0.426 0.000 0.981 657 R CB -1.181 28.838 30.300 -0.469 0.000 0.870 657 R HN 0.599 nan 8.270 nan 0.000 0.451 658 H N -0.027 118.859 119.070 -0.306 0.000 2.559 658 H HA 0.178 4.739 4.556 0.009 0.000 0.273 658 H C 0.452 175.674 175.328 -0.178 0.000 1.000 658 H CA 0.287 56.188 56.048 -0.246 0.000 1.195 658 H CB 0.112 29.730 29.762 -0.239 0.000 1.368 658 H HN 0.112 nan 8.280 nan 0.000 0.592 659 K N 0.099 120.309 120.400 -0.317 0.000 2.374 659 K HA 0.174 4.500 4.320 0.009 0.000 0.202 659 K C 1.404 178.211 176.600 0.345 0.000 1.040 659 K CA 0.371 56.683 56.287 0.041 0.000 1.085 659 K CB 1.361 33.639 32.500 -0.369 0.000 0.873 659 K HN 0.530 nan 8.250 nan 0.000 0.539 660 G N 1.226 110.022 108.800 -0.006 0.000 2.990 660 G HA2 -0.290 3.676 3.960 0.009 0.000 0.225 660 G HA3 -0.290 3.676 3.960 0.009 0.000 0.225 660 G C 0.452 175.397 174.900 0.076 0.000 1.304 660 G CA 0.360 45.297 45.100 -0.272 0.000 0.816 660 G HN 0.748 nan 8.290 nan 0.000 0.528 661 G N -1.542 107.302 108.800 0.074 0.000 2.347 661 G HA2 0.609 4.574 3.960 0.009 0.000 0.303 661 G HA3 0.609 4.574 3.960 0.009 0.000 0.303 661 G C -1.839 172.536 174.900 -0.875 0.000 1.481 661 G CA 0.497 45.219 45.100 -0.630 0.000 0.914 661 G HN 0.426 nan 8.290 nan 0.000 0.638 662 P HA -0.102 nan 4.420 nan 0.000 0.216 662 P C 1.999 179.159 177.300 -0.233 0.000 1.150 662 P CA 1.424 63.877 63.100 -1.078 0.000 0.837 662 P CB 0.097 31.151 31.700 -1.076 0.000 0.786 663 M N -1.840 117.655 119.600 -0.176 0.000 2.098 663 M HA -0.047 4.438 4.480 0.009 0.000 0.262 663 M C 2.287 178.618 176.300 0.053 0.000 1.072 663 M CA 1.294 56.627 55.300 0.055 0.000 1.133 663 M CB -1.858 30.748 32.600 0.010 0.000 1.344 663 M HN -0.131 nan 8.290 nan 0.000 0.414 664 F N 0.639 120.447 119.950 -0.237 0.000 2.087 664 F HA -0.333 4.200 4.527 0.009 0.000 0.299 664 F C 2.585 178.370 175.800 -0.024 0.000 1.100 664 F CA 1.945 59.736 58.000 -0.348 0.000 1.226 664 F CB -0.652 37.940 39.000 -0.679 0.000 0.983 664 F HN 0.128 nan 8.300 nan 0.000 0.479 665 Y N 0.680 121.156 120.300 0.293 0.000 2.163 665 Y HA -0.121 4.435 4.550 0.009 0.000 0.288 665 Y C 2.371 178.436 175.900 0.274 0.000 1.136 665 Y CA 1.378 59.723 58.100 0.407 0.000 1.147 665 Y CB -1.161 37.723 38.460 0.708 0.000 0.987 665 Y HN 0.096 nan 8.280 nan 0.000 0.509 666 A N 0.724 123.655 122.820 0.186 0.000 1.892 666 A HA -0.219 4.107 4.320 0.009 0.000 0.218 666 A C 2.481 180.109 177.584 0.072 0.000 1.188 666 A CA 2.502 54.613 52.037 0.123 0.000 0.631 666 A CB -1.628 17.570 19.000 0.329 0.000 0.822 666 A HN 0.632 nan 8.150 nan 0.000 0.447 667 A N 0.037 122.947 122.820 0.150 0.000 1.902 667 A HA -0.114 4.212 4.320 0.009 0.000 0.217 667 A C 2.560 180.065 177.584 -0.133 0.000 1.181 667 A CA 2.576 54.667 52.037 0.091 0.000 0.623 667 A CB -1.016 17.971 19.000 -0.023 0.000 0.818 667 A HN 1.097 nan 8.150 nan 0.000 0.443 668 S N -0.513 115.030 115.700 -0.263 0.000 2.383 668 S HA -0.103 4.372 4.470 0.009 0.000 0.227 668 S C 1.763 176.278 174.600 -0.142 0.000 1.026 668 S CA 1.386 59.451 58.200 -0.225 0.000 0.981 668 S CB -0.861 62.250 63.200 -0.148 0.000 0.818 668 S HN 0.248 nan 8.310 nan 0.000 0.472 669 V N 1.677 121.455 119.914 -0.228 0.000 2.407 669 V HA 0.172 4.298 4.120 0.009 0.000 0.248 669 V C 1.495 177.538 176.094 -0.085 0.000 1.055 669 V CA 1.195 63.395 62.300 -0.167 0.000 1.049 669 V CB -1.669 30.012 31.823 -0.237 0.000 0.662 669 V HN 1.025 nan 8.190 nan 0.000 0.455 670 G N -1.027 107.719 108.800 -0.090 0.000 3.353 670 G HA2 -0.108 3.857 3.960 0.009 0.000 0.682 670 G HA3 -0.108 3.857 3.960 0.009 0.000 0.682 670 G C -0.038 174.808 174.900 -0.090 0.000 1.192 670 G CA -0.177 44.881 45.100 -0.069 0.000 1.111 670 G HN 0.151 nan 8.290 nan 0.000 0.493 671 L N 1.742 122.912 121.223 -0.089 0.000 2.081 671 L HA -0.108 4.238 4.340 0.009 0.000 0.212 671 L C 0.257 177.021 176.870 -0.176 0.000 1.080 671 L CA 2.177 56.924 54.840 -0.154 0.000 0.754 671 L CB -0.960 40.946 42.059 -0.254 0.000 0.893 671 L HN 0.440 nan 8.230 nan 0.000 0.433 672 P HA -0.123 nan 4.420 nan 0.000 0.217 672 P C 1.597 178.834 177.300 -0.104 0.000 1.150 672 P CA 1.348 64.373 63.100 -0.125 0.000 0.832 672 P CB -0.001 31.642 31.700 -0.096 0.000 0.787 673 T N -1.005 113.494 114.554 -0.092 0.000 2.812 673 T HA -0.067 4.288 4.350 0.009 0.000 0.264 673 T C 1.819 176.447 174.700 -0.120 0.000 1.042 673 T CA 1.015 63.074 62.100 -0.068 0.000 1.140 673 T CB -0.955 67.894 68.868 -0.032 0.000 0.870 673 T HN -0.138 nan 8.240 nan 0.000 0.445 674 V N 1.931 121.711 119.914 -0.223 0.000 2.332 674 V HA -0.146 3.979 4.120 0.009 0.000 0.248 674 V C 2.405 178.343 176.094 -0.261 0.000 1.055 674 V CA 1.467 63.492 62.300 -0.459 0.000 1.038 674 V CB -0.712 30.863 31.823 -0.413 0.000 0.651 674 V HN 0.344 nan 8.190 nan 0.000 0.450 675 L N 0.249 121.370 121.223 -0.169 0.000 2.056 675 L HA -0.132 4.213 4.340 0.009 0.000 0.207 675 L C 2.349 179.180 176.870 -0.065 0.000 1.078 675 L CA 1.920 56.690 54.840 -0.117 0.000 0.749 675 L CB -0.762 41.207 42.059 -0.150 0.000 0.901 675 L HN 0.353 nan 8.230 nan 0.000 0.433 676 E N -0.577 119.583 120.200 -0.066 0.000 2.077 676 E HA -0.208 4.148 4.350 0.009 0.000 0.193 676 E C 1.992 178.577 176.600 -0.026 0.000 0.989 676 E CA 1.097 57.473 56.400 -0.040 0.000 0.800 676 E CB -0.020 29.657 29.700 -0.039 0.000 0.746 676 E HN 0.372 nan 8.360 nan 0.000 0.452 677 K N 0.554 120.956 120.400 0.004 0.000 2.097 677 K HA -0.078 4.247 4.320 0.009 0.000 0.205 677 K C 2.213 178.916 176.600 0.172 0.000 1.050 677 K CA 0.722 57.056 56.287 0.079 0.000 0.938 677 K CB -0.327 32.404 32.500 0.384 0.000 0.718 677 K HN 0.197 nan 8.250 nan 0.000 0.442 678 L N 1.024 122.363 121.223 0.193 0.000 2.093 678 L HA -0.182 4.164 4.340 0.009 0.000 0.208 678 L C 2.611 179.605 176.870 0.207 0.000 1.085 678 L CA 1.128 56.126 54.840 0.264 0.000 0.755 678 L CB -0.300 41.861 42.059 0.169 0.000 0.904 678 L HN 0.228 nan 8.230 nan 0.000 0.435 679 Q N -0.159 119.707 119.800 0.109 0.000 2.096 679 Q HA -0.278 4.067 4.340 0.009 0.000 0.204 679 Q C 2.225 178.270 176.000 0.076 0.000 0.982 679 Q CA 1.804 57.675 55.803 0.113 0.000 0.850 679 Q CB -0.113 28.652 28.738 0.044 0.000 0.901 679 Q HN 0.344 nan 8.270 nan 0.000 0.422 680 K N 0.016 120.392 120.400 -0.040 0.000 2.009 680 K HA -0.206 4.119 4.320 0.009 0.000 0.210 680 K C 1.786 178.287 176.600 -0.165 0.000 1.049 680 K CA 1.556 57.736 56.287 -0.179 0.000 0.929 680 K CB -0.159 32.115 32.500 -0.376 0.000 0.714 680 K HN 0.171 nan 8.250 nan 0.000 0.440 681 Y N -0.671 119.714 120.300 0.141 0.000 2.293 681 Y HA -0.176 4.380 4.550 0.009 0.000 0.291 681 Y C 2.260 178.247 175.900 0.145 0.000 1.137 681 Y CA 1.218 59.399 58.100 0.135 0.000 1.202 681 Y CB -0.656 37.903 38.460 0.165 0.000 0.990 681 Y HN 0.252 nan 8.280 nan 0.000 0.537 682 Y N 0.798 121.200 120.300 0.170 0.000 2.220 682 Y HA -0.148 4.408 4.550 0.009 0.000 0.291 682 Y C 2.601 178.536 175.900 0.059 0.000 1.129 682 Y CA 1.300 59.465 58.100 0.108 0.000 1.161 682 Y CB -0.411 38.104 38.460 0.091 0.000 0.997 682 Y HN -0.058 nan 8.280 nan 0.000 0.522 683 R N 0.064 120.511 120.500 -0.087 0.000 2.091 683 R HA -0.205 4.140 4.340 0.009 0.000 0.238 683 R C 2.221 178.434 176.300 -0.146 0.000 1.136 683 R CA 2.152 58.154 56.100 -0.165 0.000 0.959 683 R CB -0.191 30.070 30.300 -0.064 0.000 0.856 683 R HN 0.490 nan 8.270 nan 0.000 0.437 684 Q N -0.689 119.075 119.800 -0.060 0.000 2.369 684 Q HA 0.006 4.351 4.340 0.009 0.000 0.206 684 Q C -0.191 175.790 176.000 -0.031 0.000 0.963 684 Q CA 0.614 56.405 55.803 -0.020 0.000 0.894 684 Q CB 0.428 29.197 28.738 0.051 0.000 0.965 684 Q HN 0.292 nan 8.270 nan 0.000 0.475 685 N N 0.191 118.853 118.700 -0.063 0.000 2.711 685 N HA 0.117 4.863 4.740 0.009 0.000 0.263 685 N C -2.425 172.978 175.510 -0.178 0.000 1.667 685 N CA -0.731 52.273 53.050 -0.076 0.000 0.785 685 N CB 1.378 39.870 38.487 0.009 0.000 1.231 685 N HN 0.066 nan 8.380 nan 0.000 0.503 686 P HA -0.047 nan 4.420 nan 0.000 0.237 686 P C 0.371 177.578 177.300 -0.155 0.000 1.178 686 P CA 0.936 63.714 63.100 -0.537 0.000 0.766 686 P CB 0.254 31.727 31.700 -0.377 0.000 0.876 687 D N -0.469 119.887 120.400 -0.073 0.000 2.340 687 D HA 0.026 4.672 4.640 0.009 0.000 0.217 687 D C 0.533 176.853 176.300 0.034 0.000 1.081 687 D CA -0.214 53.784 54.000 -0.003 0.000 0.842 687 D CB -0.535 40.239 40.800 -0.043 0.000 0.934 687 D HN 0.246 nan 8.370 nan 0.000 0.511 688 I N 1.900 122.524 120.570 0.090 0.000 2.442 688 I HA 0.167 4.343 4.170 0.009 0.000 0.279 688 I C -1.625 174.679 176.117 0.313 0.000 1.081 688 I CA -2.034 59.361 61.300 0.158 0.000 1.197 688 I CB 1.702 39.763 38.000 0.102 0.000 1.394 688 I HN -0.300 nan 8.210 nan 0.000 0.488 689 P HA -0.217 nan 4.420 nan 0.000 0.220 689 P C 1.324 178.652 177.300 0.045 0.000 1.148 689 P CA 1.065 64.270 63.100 0.176 0.000 0.803 689 P CB 0.282 32.061 31.700 0.133 0.000 0.782 690 Q N -0.338 119.534 119.800 0.121 0.000 2.226 690 Q HA -0.107 4.239 4.340 0.009 0.000 0.204 690 Q C 1.796 177.843 176.000 0.079 0.000 0.975 690 Q CA 0.924 56.785 55.803 0.097 0.000 0.866 690 Q CB -0.510 28.315 28.738 0.145 0.000 0.915 690 Q HN 0.159 nan 8.270 nan 0.000 0.440 691 L N 1.211 122.512 121.223 0.130 0.000 2.291 691 L HA 0.039 4.385 4.340 0.009 0.000 0.214 691 L C 0.960 177.837 176.870 0.012 0.000 1.120 691 L CA 0.903 55.849 54.840 0.175 0.000 0.799 691 L CB -0.680 41.588 42.059 0.349 0.000 0.925 691 L HN 0.212 nan 8.230 nan 0.000 0.446 692 E N 1.357 121.322 120.200 -0.393 0.000 2.417 692 E HA 0.030 4.385 4.350 0.009 0.000 0.261 692 E C -2.091 174.357 176.600 -0.253 0.000 1.000 692 E CA -1.778 54.163 56.400 -0.765 0.000 0.919 692 E CB 0.669 29.663 29.700 -1.177 0.000 0.955 692 E HN 0.032 nan 8.360 nan 0.000 0.455 693 P HA -0.101 nan 4.420 nan 0.000 0.262 693 P C -0.728 176.546 177.300 -0.044 0.000 1.182 693 P CA 0.196 63.274 63.100 -0.037 0.000 0.761 693 P CB 0.846 32.516 31.700 -0.050 0.000 0.795 694 S N 2.601 118.319 115.700 0.029 0.000 2.558 694 S HA -0.040 4.435 4.470 0.009 0.000 0.288 694 S C 1.124 175.709 174.600 -0.025 0.000 1.318 694 S CA -0.172 58.053 58.200 0.041 0.000 1.056 694 S CB -0.038 63.263 63.200 0.168 0.000 0.853 694 S HN 0.322 nan 8.310 nan 0.000 0.505 695 D N 2.750 123.143 120.400 -0.013 0.000 2.221 695 D HA -0.123 4.523 4.640 0.009 0.000 0.204 695 D C 1.246 177.501 176.300 -0.074 0.000 0.982 695 D CA 1.326 55.298 54.000 -0.046 0.000 0.857 695 D CB -0.304 40.486 40.800 -0.016 0.000 0.934 695 D HN 0.824 nan 8.370 nan 0.000 0.475 696 Y N 1.000 121.199 120.300 -0.169 0.000 2.181 696 Y HA -0.193 4.363 4.550 0.009 0.000 0.288 696 Y C 2.137 177.742 175.900 -0.491 0.000 1.146 696 Y CA 1.033 58.987 58.100 -0.243 0.000 1.164 696 Y CB -0.221 38.156 38.460 -0.139 0.000 0.982 696 Y HN -0.043 nan 8.280 nan 0.000 0.515 697 L N 0.798 121.719 121.223 -0.504 0.000 2.027 697 L HA -0.135 4.211 4.340 0.009 0.000 0.206 697 L C 2.329 178.869 176.870 -0.551 0.000 1.074 697 L CA 1.656 55.981 54.840 -0.857 0.000 0.745 697 L CB -0.692 40.862 42.059 -0.843 0.000 0.898 697 L HN 0.095 nan 8.230 nan 0.000 0.433 698 R N -0.644 119.651 120.500 -0.342 0.000 2.091 698 R HA -0.209 4.136 4.340 0.009 0.000 0.238 698 R C 2.472 178.601 176.300 -0.286 0.000 1.136 698 R CA 1.799 57.745 56.100 -0.256 0.000 0.959 698 R CB -0.530 29.670 30.300 -0.166 0.000 0.856 698 R HN 0.395 nan 8.270 nan 0.000 0.437 699 R N 1.040 121.345 120.500 -0.325 0.000 2.073 699 R HA -0.101 4.245 4.340 0.009 0.000 0.234 699 R C 2.347 178.402 176.300 -0.409 0.000 1.134 699 R CA 1.283 57.188 56.100 -0.325 0.000 0.952 699 R CB -0.274 29.827 30.300 -0.331 0.000 0.850 699 R HN 0.169 nan 8.270 nan 0.000 0.433 700 L N 0.054 120.907 121.223 -0.617 0.000 2.012 700 L HA -0.216 4.130 4.340 0.009 0.000 0.210 700 L C 2.423 179.026 176.870 -0.446 0.000 1.073 700 L CA 1.215 55.658 54.840 -0.661 0.000 0.748 700 L CB -0.408 41.027 42.059 -1.041 0.000 0.891 700 L HN 0.126 nan 8.230 nan 0.000 0.431 701 V N -0.024 119.647 119.914 -0.404 0.000 2.295 701 V HA -0.304 3.821 4.120 0.009 0.000 0.246 701 V C 2.737 178.708 176.094 -0.205 0.000 1.049 701 V CA 1.833 63.968 62.300 -0.274 0.000 1.024 701 V CB -0.942 30.735 31.823 -0.244 0.000 0.648 701 V HN 0.504 nan 8.190 nan 0.000 0.447 702 A N -0.962 121.737 122.820 -0.203 0.000 1.978 702 A HA -0.230 4.096 4.320 0.009 0.000 0.220 702 A C 2.047 179.546 177.584 -0.141 0.000 1.170 702 A CA 1.441 53.387 52.037 -0.152 0.000 0.636 702 A CB -0.362 18.552 19.000 -0.143 0.000 0.810 702 A HN 0.561 nan 8.150 nan 0.000 0.448 703 Q N -1.426 118.269 119.800 -0.175 0.000 2.365 703 Q HA 0.175 4.521 4.340 0.009 0.000 0.203 703 Q C 1.045 176.973 176.000 -0.120 0.000 0.929 703 Q CA 0.712 56.428 55.803 -0.145 0.000 0.948 703 Q CB 0.188 28.823 28.738 -0.172 0.000 1.043 703 Q HN 0.980 nan 8.270 nan 0.000 0.505 704 G N 0.760 109.485 108.800 -0.124 0.000 2.141 704 G HA2 -0.277 3.688 3.960 0.009 0.000 0.231 704 G HA3 -0.277 3.688 3.960 0.009 0.000 0.231 704 G C 0.111 174.955 174.900 -0.093 0.000 0.984 704 G CA 0.124 45.169 45.100 -0.093 0.000 0.660 704 G HN 0.171 nan 8.290 nan 0.000 0.525 705 S N 0.070 115.682 115.700 -0.146 0.000 3.527 705 S HA -0.125 4.351 4.470 0.009 0.000 0.409 705 S C -1.144 173.448 174.600 -0.013 0.000 0.900 705 S CA 0.873 58.988 58.200 -0.141 0.000 1.320 705 S CB -0.784 62.346 63.200 -0.116 0.000 0.915 705 S HN 1.004 nan 8.310 nan 0.000 0.575 706 P HA 0.311 nan 4.420 nan 0.000 0.272 706 P C -2.538 174.933 177.300 0.286 0.000 1.240 706 P CA -1.391 61.782 63.100 0.121 0.000 0.791 706 P CB -0.324 31.448 31.700 0.120 0.000 0.978 707 P HA -0.043 nan 4.420 nan 0.000 0.266 707 P C 1.316 178.561 177.300 -0.091 0.000 1.193 707 P CA -0.081 63.042 63.100 0.038 0.000 0.770 707 P CB 0.129 31.824 31.700 -0.008 0.000 0.836 708 L N 3.834 124.765 121.223 -0.486 0.000 2.034 708 L HA -0.275 4.071 4.340 0.009 0.000 0.217 708 L C 2.119 178.592 176.870 -0.663 0.000 1.077 708 L CA 2.083 56.197 54.840 -1.211 0.000 0.769 708 L CB -0.973 40.595 42.059 -0.818 0.000 0.890 708 L HN 0.405 nan 8.230 nan 0.000 0.435 709 K N -0.789 119.453 120.400 -0.263 0.000 2.283 709 K HA -0.156 4.170 4.320 0.009 0.000 0.202 709 K C 1.399 177.986 176.600 -0.020 0.000 1.048 709 K CA 1.723 57.949 56.287 -0.103 0.000 0.948 709 K CB -0.442 32.037 32.500 -0.034 0.000 0.742 709 K HN 0.535 nan 8.250 nan 0.000 0.458 710 E N -0.463 119.753 120.200 0.027 0.000 2.474 710 E HA 0.008 4.364 4.350 0.009 0.000 0.195 710 E C 1.024 177.766 176.600 0.237 0.000 1.039 710 E CA -0.353 56.115 56.400 0.112 0.000 0.881 710 E CB -0.007 29.751 29.700 0.097 0.000 0.970 710 E HN 0.255 nan 8.360 nan 0.000 0.486 711 W N 1.832 123.131 121.300 -0.001 0.000 2.338 711 W HA -0.167 4.498 4.660 0.009 0.000 0.304 711 W C 2.140 178.662 176.519 0.005 0.000 1.212 711 W CA 0.784 58.119 57.345 -0.017 0.000 1.264 711 W CB -0.687 28.829 29.460 0.093 0.000 1.142 711 W HN 0.145 nan 8.180 nan 0.000 0.512 712 Q N -0.201 119.788 119.800 0.315 0.000 2.123 712 Q HA -0.114 4.231 4.340 0.009 0.000 0.199 712 Q C 2.260 178.334 176.000 0.122 0.000 0.966 712 Q CA 2.040 57.978 55.803 0.226 0.000 0.845 712 Q CB -1.163 27.675 28.738 0.167 0.000 0.907 712 Q HN 0.436 nan 8.270 nan 0.000 0.439 713 S N -0.057 115.701 115.700 0.096 0.000 2.402 713 S HA -0.076 4.400 4.470 0.009 0.000 0.229 713 S C 1.736 176.354 174.600 0.030 0.000 1.021 713 S CA 0.743 58.977 58.200 0.057 0.000 0.974 713 S CB -0.035 63.196 63.200 0.050 0.000 0.800 713 S HN 0.150 nan 8.310 nan 0.000 0.484 714 L N 0.192 121.427 121.223 0.019 0.000 2.513 714 L HA 0.566 4.912 4.340 0.009 0.000 0.222 714 L C 2.059 178.859 176.870 -0.117 0.000 1.096 714 L CA 0.724 55.539 54.840 -0.043 0.000 0.857 714 L CB -0.262 41.766 42.059 -0.051 0.000 1.026 714 L HN 0.522 nan 8.230 nan 0.000 0.469 715 A N -1.801 120.931 122.820 -0.146 0.000 2.664 715 A HA 0.559 4.884 4.320 0.009 0.000 0.222 715 A C 1.218 178.759 177.584 -0.072 0.000 1.320 715 A CA 0.349 52.216 52.037 -0.283 0.000 1.029 715 A CB -0.387 18.159 19.000 -0.757 0.000 1.318 715 A HN 0.238 nan 8.150 nan 0.000 0.589 716 G N 1.113 109.984 108.800 0.119 0.000 2.684 716 G HA2 0.457 4.423 3.960 0.009 0.000 0.255 716 G HA3 0.457 4.423 3.960 0.009 0.000 0.255 716 G C -2.309 172.661 174.900 0.116 0.000 1.219 716 G CA -0.677 44.572 45.100 0.247 0.000 0.901 716 G HN 0.217 nan 8.290 nan 0.000 0.548 717 P HA 0.290 nan 4.420 nan 0.000 0.278 717 P C -0.335 176.845 177.300 -0.200 0.000 1.258 717 P CA -0.298 62.775 63.100 -0.046 0.000 0.811 717 P CB 0.994 32.620 31.700 -0.123 0.000 1.063 718 H N -1.840 117.265 119.070 0.058 0.000 3.935 718 H HA 0.361 4.923 4.556 0.009 0.000 0.264 718 H C 0.707 176.055 175.328 0.032 0.000 1.148 718 H CA -0.208 55.865 56.048 0.042 0.000 1.177 718 H CB 0.356 30.140 29.762 0.038 0.000 1.511 718 H HN 0.706 nan 8.280 nan 0.000 0.745 719 G N 0.000 108.934 108.800 0.223 0.000 5.446 719 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 719 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 719 G CA 0.000 45.175 45.100 0.125 0.000 0.502 719 G HN 0.000 nan 8.290 nan 0.000 0.925