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 3nhe_1_A DATA FIRST_RESID 263 DATA SEQUENCE AQGLAGLRNL GNTXFMNSIL QCLSNTRELR DYCLQRLYMR DLHHGSNAHT DATA SEQUENCE ALVEEFAKLI QTIWTSSPND VVSPSEFKTQ IQRYAPRFVG YNQQDAQEFL DATA SEQUENCE RFLLDGLHNE VNRVTLRPKS NPENLDHLPD DEKGRQMWRK YLEREDSRIG DATA SEQUENCE DLFVGQLKSS LTCTDCGYCS TVFDPFWDLS LPIAKRGYPE VTLMDCMRLF DATA SEQUENCE TKEDVLDGDE KPTCCRCRGR KRCIKKFSIQ RFPKILVLHL KRFSESRIRT DATA SEQUENCE SKLTTFVNFP LRDLDLREFA SENTNHAVYN LYAVSNHSGT TMGGHYTAYC DATA SEQUENCE RSPGTGEWHT FNDSSVTPMS SSQVRTSDAY LLFYELAS 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 263 A HA 0.000 nan 4.320 nan 0.000 0.244 263 A C 0.000 177.551 177.584 -0.055 0.000 1.274 263 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 263 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 264 Q N 0.208 119.986 119.800 -0.037 0.000 2.266 264 Q HA 0.609 4.967 4.340 0.030 0.000 0.261 264 Q C 0.853 176.575 176.000 -0.462 0.000 0.985 264 Q CA 0.308 56.065 55.803 -0.077 0.000 0.873 264 Q CB 1.733 30.591 28.738 0.201 0.000 1.306 264 Q HN 2.328 nan 8.270 nan 0.000 0.447 265 G N 1.621 109.893 108.800 -0.881 0.000 2.160 265 G HA2 -0.234 3.743 3.960 0.030 0.000 0.251 265 G HA3 -0.234 3.743 3.960 0.030 0.000 0.251 265 G C 0.200 174.611 174.900 -0.816 0.000 1.008 265 G CA 0.316 44.361 45.100 -1.758 0.000 0.724 265 G HN 0.509 nan 8.290 nan 0.000 0.514 266 L N -0.010 120.931 121.223 -0.471 0.000 2.965 266 L HA 0.549 4.906 4.340 0.030 0.000 0.254 266 L C 1.509 178.271 176.870 -0.179 0.000 1.220 266 L CA 0.042 54.704 54.840 -0.296 0.000 1.023 266 L CB 0.222 42.037 42.059 -0.407 0.000 1.355 266 L HN 0.426 nan 8.230 nan 0.000 0.545 267 A N 0.426 123.147 122.820 -0.166 0.000 2.440 267 A HA 0.532 4.870 4.320 0.030 0.000 0.251 267 A C 0.781 178.365 177.584 -0.001 0.000 1.089 267 A CA 0.202 52.178 52.037 -0.101 0.000 0.779 267 A CB 0.253 19.174 19.000 -0.131 0.000 1.022 267 A HN 0.301 nan 8.150 nan 0.000 0.492 268 G N 0.349 109.148 108.800 -0.001 0.000 2.537 268 G HA2 0.519 4.497 3.960 0.030 0.000 0.273 268 G HA3 0.519 4.497 3.960 0.030 0.000 0.273 268 G C -0.520 174.388 174.900 0.014 0.000 1.189 268 G CA -0.652 44.476 45.100 0.046 0.000 0.881 268 G HN 0.700 nan 8.290 nan 0.000 0.535 269 L N 0.621 121.858 121.223 0.023 0.000 2.333 269 L HA 0.441 4.799 4.340 0.030 0.000 0.280 269 L C 0.810 177.679 176.870 -0.002 0.000 1.004 269 L CA -0.864 53.968 54.840 -0.013 0.000 0.820 269 L CB 1.900 43.930 42.059 -0.048 0.000 1.247 269 L HN 0.538 nan 8.230 nan 0.000 0.416 270 R N 2.279 122.777 120.500 -0.003 0.000 2.570 270 R HA -0.010 4.348 4.340 0.030 0.000 0.277 270 R C 0.000 176.305 176.300 0.007 0.000 1.039 270 R CA -0.286 55.818 56.100 0.007 0.000 1.065 270 R CB 0.434 30.740 30.300 0.009 0.000 0.964 270 R HN 0.540 nan 8.270 nan 0.000 0.428 271 N N 4.440 123.152 118.700 0.020 0.000 2.420 271 N HA -0.003 4.755 4.740 0.030 0.000 0.262 271 N C 0.406 175.935 175.510 0.031 0.000 1.144 271 N CA 0.139 53.205 53.050 0.027 0.000 0.952 271 N CB 0.678 39.199 38.487 0.056 0.000 1.081 271 N HN 0.621 nan 8.380 nan 0.000 0.480 272 L N 2.121 123.377 121.223 0.054 0.000 2.592 272 L HA 0.347 4.704 4.340 0.030 0.000 0.227 272 L C 0.823 177.712 176.870 0.031 0.000 1.127 272 L CA -0.024 54.860 54.840 0.073 0.000 0.884 272 L CB -0.274 41.897 42.059 0.186 0.000 1.065 272 L HN 0.769 nan 8.230 nan 0.000 0.457 273 G N 0.321 109.175 108.800 0.091 0.000 2.673 273 G HA2 -0.139 3.839 3.960 0.030 0.000 0.566 273 G HA3 -0.139 3.839 3.960 0.030 0.000 0.566 273 G C -0.101 174.959 174.900 0.266 0.000 1.170 273 G CA -0.858 44.307 45.100 0.108 0.000 1.242 273 G HN 0.120 nan 8.290 nan 0.000 0.568 274 N N -0.986 117.839 118.700 0.209 0.000 2.714 274 N HA -0.207 4.551 4.740 0.030 0.000 0.250 274 N C 0.973 176.669 175.510 0.311 0.000 1.117 274 N CA 2.353 55.560 53.050 0.263 0.000 0.719 274 N CB -1.290 37.366 38.487 0.282 0.000 1.081 274 N HN 1.707 nan 8.380 nan 0.000 0.557 278 M N 1.708 120.350 119.600 -1.595 0.000 2.123 278 M HA 0.002 4.499 4.480 0.030 0.000 0.263 278 M C 1.296 177.232 176.300 -0.607 0.000 1.069 278 M CA 2.321 56.753 55.300 -1.447 0.000 1.133 278 M CB -0.296 31.333 32.600 -1.619 0.000 1.356 278 M HN 0.289 nan 8.290 nan 0.000 0.415 279 N N 0.242 118.670 118.700 -0.453 0.000 2.166 279 N HA -0.161 4.596 4.740 0.030 0.000 0.186 279 N C 1.823 177.233 175.510 -0.167 0.000 1.019 279 N CA 1.665 54.573 53.050 -0.237 0.000 0.856 279 N CB -0.683 37.712 38.487 -0.154 0.000 0.993 279 N HN 0.392 nan 8.380 nan 0.000 0.426 280 S N 0.663 116.275 115.700 -0.147 0.000 2.353 280 S HA -0.054 4.434 4.470 0.030 0.000 0.222 280 S C 1.876 176.428 174.600 -0.080 0.000 1.035 280 S CA 0.679 58.842 58.200 -0.062 0.000 1.025 280 S CB -0.124 63.085 63.200 0.016 0.000 0.902 280 S HN 0.095 nan 8.310 nan 0.000 0.440 281 I N 1.776 122.314 120.570 -0.052 0.000 2.226 281 I HA -0.127 4.060 4.170 0.030 0.000 0.245 281 I C 2.350 178.466 176.117 -0.002 0.000 1.100 281 I CA 1.190 62.518 61.300 0.046 0.000 1.374 281 I CB -1.546 36.613 38.000 0.266 0.000 1.057 281 I HN 0.362 nan 8.210 nan 0.000 0.413 282 L N -0.029 121.180 121.223 -0.024 0.000 2.079 282 L HA -0.236 4.122 4.340 0.030 0.000 0.210 282 L C 2.716 179.499 176.870 -0.145 0.000 1.081 282 L CA 1.219 56.023 54.840 -0.060 0.000 0.752 282 L CB -0.575 41.382 42.059 -0.170 0.000 0.896 282 L HN 0.306 nan 8.230 nan 0.000 0.433 283 Q N -0.859 118.800 119.800 -0.235 0.000 2.123 283 Q HA -0.155 4.203 4.340 0.030 0.000 0.199 283 Q C 2.489 178.277 176.000 -0.352 0.000 0.966 283 Q CA 1.544 57.099 55.803 -0.412 0.000 0.845 283 Q CB -0.638 27.698 28.738 -0.671 0.000 0.907 283 Q HN 0.574 nan 8.270 nan 0.000 0.439 284 C N 0.657 119.759 119.300 -0.329 0.000 2.429 284 C HA -0.100 4.378 4.460 0.030 0.000 0.277 284 C C 2.820 177.659 174.990 -0.252 0.000 1.262 284 C CA 0.509 59.239 59.018 -0.480 0.000 1.733 284 C CB -1.165 25.943 27.740 -1.052 0.000 2.010 284 C HN 0.418 nan 8.230 nan 0.000 0.483 285 L N 0.335 121.503 121.223 -0.091 0.000 2.109 285 L HA -0.099 4.258 4.340 0.030 0.000 0.207 285 L C 2.749 179.701 176.870 0.137 0.000 1.086 285 L CA 1.480 56.406 54.840 0.143 0.000 0.760 285 L CB -0.816 41.417 42.059 0.290 0.000 0.910 285 L HN 0.337 nan 8.230 nan 0.000 0.437 286 S N 0.268 115.997 115.700 0.048 0.000 2.400 286 S HA -0.156 4.331 4.470 0.030 0.000 0.232 286 S C 1.542 176.279 174.600 0.228 0.000 1.025 286 S CA 1.408 59.684 58.200 0.126 0.000 0.993 286 S CB -0.195 63.032 63.200 0.046 0.000 0.808 286 S HN 0.468 nan 8.310 nan 0.000 0.478 287 N N 0.688 119.469 118.700 0.134 0.000 2.235 287 N HA 0.082 4.840 4.740 0.030 0.000 0.209 287 N C -0.618 174.919 175.510 0.044 0.000 1.122 287 N CA 0.144 53.288 53.050 0.157 0.000 0.845 287 N CB 0.538 39.121 38.487 0.160 0.000 1.004 287 N HN 0.256 nan 8.380 nan 0.000 0.499 288 T N 1.392 115.974 114.554 0.046 0.000 2.855 288 T HA 0.115 4.483 4.350 0.030 0.000 0.290 288 T C 1.453 176.037 174.700 -0.194 0.000 0.941 288 T CA -0.237 61.785 62.100 -0.131 0.000 1.030 288 T CB 1.363 70.319 68.868 0.147 0.000 0.935 288 T HN 0.181 nan 8.240 nan 0.000 0.564 289 R N 3.098 123.404 120.500 -0.324 0.000 2.133 289 R HA -0.203 4.155 4.340 0.030 0.000 0.245 289 R C 1.814 177.995 176.300 -0.199 0.000 1.137 289 R CA 2.086 58.024 56.100 -0.269 0.000 0.947 289 R CB -0.004 30.136 30.300 -0.266 0.000 0.865 289 R HN 0.663 nan 8.270 nan 0.000 0.437 290 E N -0.030 120.070 120.200 -0.167 0.000 2.152 290 E HA -0.176 4.192 4.350 0.030 0.000 0.192 290 E C 1.951 178.536 176.600 -0.024 0.000 0.983 290 E CA 0.825 57.164 56.400 -0.102 0.000 0.818 290 E CB -0.049 29.581 29.700 -0.116 0.000 0.758 290 E HN 0.237 nan 8.360 nan 0.000 0.467 291 L N 1.449 122.671 121.223 -0.001 0.000 2.072 291 L HA -0.123 4.235 4.340 0.030 0.000 0.205 291 L C 2.382 179.346 176.870 0.156 0.000 1.079 291 L CA 1.627 56.550 54.840 0.140 0.000 0.752 291 L CB -0.351 41.843 42.059 0.224 0.000 0.906 291 L HN -0.079 nan 8.230 nan 0.000 0.436 292 R N -0.401 120.105 120.500 0.010 0.000 2.094 292 R HA -0.213 4.145 4.340 0.030 0.000 0.239 292 R C 1.861 178.093 176.300 -0.112 0.000 1.137 292 R CA 2.213 58.240 56.100 -0.121 0.000 0.943 292 R CB -0.482 29.604 30.300 -0.358 0.000 0.850 292 R HN 0.423 nan 8.270 nan 0.000 0.433 293 D N -0.475 119.863 120.400 -0.103 0.000 2.117 293 D HA -0.193 4.464 4.640 0.030 0.000 0.197 293 D C 1.622 177.960 176.300 0.062 0.000 0.987 293 D CA 1.070 55.030 54.000 -0.066 0.000 0.829 293 D CB -0.540 40.217 40.800 -0.073 0.000 0.961 293 D HN 0.301 nan 8.370 nan 0.000 0.460 294 Y N 1.231 121.532 120.300 0.002 0.000 2.151 294 Y HA -0.298 4.270 4.550 0.030 0.000 0.284 294 Y C 2.314 178.321 175.900 0.178 0.000 1.166 294 Y CA 1.015 59.163 58.100 0.080 0.000 1.163 294 Y CB -0.473 38.051 38.460 0.107 0.000 0.974 294 Y HN 0.027 nan 8.280 nan 0.000 0.511 295 C N -0.257 119.137 119.300 0.157 0.000 2.476 295 C HA -0.107 4.371 4.460 0.030 0.000 0.278 295 C C 2.813 177.866 174.990 0.104 0.000 1.274 295 C CA 0.959 60.042 59.018 0.108 0.000 1.713 295 C CB -1.386 26.345 27.740 -0.015 0.000 2.039 295 C HN 0.556 nan 8.230 nan 0.000 0.484 296 L N 0.328 121.559 121.223 0.013 0.000 2.083 296 L HA -0.183 4.175 4.340 0.030 0.000 0.209 296 L C 2.401 179.263 176.870 -0.013 0.000 1.083 296 L CA 1.520 56.354 54.840 -0.011 0.000 0.752 296 L CB -0.757 41.256 42.059 -0.076 0.000 0.899 296 L HN 0.473 nan 8.230 nan 0.000 0.433 297 Q N -0.110 119.675 119.800 -0.026 0.000 2.403 297 Q HA 0.057 4.415 4.340 0.030 0.000 0.203 297 Q C 0.081 176.014 176.000 -0.113 0.000 0.932 297 Q CA -0.143 55.629 55.803 -0.052 0.000 0.945 297 Q CB 0.325 29.041 28.738 -0.037 0.000 1.045 297 Q HN 0.266 nan 8.270 nan 0.000 0.511 298 R N -0.581 119.839 120.500 -0.134 0.000 3.758 298 R HA -0.216 4.142 4.340 0.030 0.000 0.299 298 R C 0.528 176.445 176.300 -0.637 0.000 1.182 298 R CA 0.327 56.173 56.100 -0.424 0.000 0.809 298 R CB -2.269 27.826 30.300 -0.342 0.000 1.249 298 R HN 0.314 nan 8.270 nan 0.000 0.497 299 L N -0.207 120.750 121.223 -0.443 0.000 2.376 299 L HA -0.142 4.215 4.340 0.030 0.000 0.219 299 L C 2.222 178.810 176.870 -0.470 0.000 1.133 299 L CA 1.317 55.951 54.840 -0.344 0.000 0.816 299 L CB -0.434 41.590 42.059 -0.058 0.000 0.933 299 L HN 0.385 nan 8.230 nan 0.000 0.449 300 Y N -2.403 117.438 120.300 -0.765 0.000 2.333 300 Y HA -0.150 4.417 4.550 0.029 0.000 0.290 300 Y C 2.361 178.148 175.900 -0.188 0.000 1.144 300 Y CA 0.611 58.404 58.100 -0.512 0.000 1.228 300 Y CB -0.846 37.320 38.460 -0.490 0.000 0.985 300 Y HN 0.034 nan 8.280 nan 0.000 0.542 301 M N 0.635 119.815 119.600 -0.701 0.000 2.108 301 M HA -0.183 4.315 4.480 0.030 0.000 0.261 301 M C 2.174 178.362 176.300 -0.186 0.000 1.066 301 M CA 1.891 56.953 55.300 -0.397 0.000 1.107 301 M CB -0.380 31.945 32.600 -0.459 0.000 1.356 301 M HN 0.266 nan 8.290 nan 0.000 0.406 302 R N 0.073 120.476 120.500 -0.161 0.000 2.189 302 R HA -0.105 4.253 4.340 0.030 0.000 0.223 302 R C 1.062 177.344 176.300 -0.031 0.000 1.092 302 R CA 0.863 56.920 56.100 -0.072 0.000 0.989 302 R CB -0.200 30.074 30.300 -0.043 0.000 0.876 302 R HN 0.379 nan 8.270 nan 0.000 0.457 303 D N 0.084 120.481 120.400 -0.006 0.000 2.366 303 D HA 0.065 4.723 4.640 0.030 0.000 0.205 303 D C 0.417 176.696 176.300 -0.034 0.000 1.022 303 D CA 0.235 54.257 54.000 0.037 0.000 0.868 303 D CB 0.246 41.132 40.800 0.145 0.000 0.953 303 D HN 0.068 nan 8.370 nan 0.000 0.514 304 L N 1.457 122.640 121.223 -0.067 0.000 2.485 304 L HA 0.043 4.400 4.340 0.030 0.000 0.275 304 L C 0.602 177.384 176.870 -0.146 0.000 1.207 304 L CA 0.196 54.957 54.840 -0.132 0.000 0.855 304 L CB 0.278 42.303 42.059 -0.058 0.000 1.114 304 L HN 0.019 nan 8.230 nan 0.000 0.485 305 H N 2.232 121.243 119.070 -0.098 0.000 2.732 305 H HA 0.139 4.713 4.556 0.030 0.000 0.351 305 H C -0.125 175.120 175.328 -0.139 0.000 1.090 305 H CA -0.901 55.080 56.048 -0.111 0.000 1.431 305 H CB 0.555 30.303 29.762 -0.025 0.000 1.447 305 H HN 0.462 nan 8.280 nan 0.000 0.582 306 H N 1.311 120.468 119.070 0.145 0.000 2.679 306 H HA 0.254 4.827 4.556 0.029 0.000 0.369 306 H C 0.986 176.354 175.328 0.067 0.000 1.178 306 H CA 0.858 56.953 56.048 0.077 0.000 1.419 306 H CB 1.014 30.802 29.762 0.045 0.000 1.458 306 H HN 1.016 nan 8.280 nan 0.000 0.605 307 G N 0.332 109.242 108.800 0.184 0.000 2.619 307 G HA2 -0.206 3.772 3.960 0.030 0.000 0.686 307 G HA3 -0.206 3.772 3.960 0.030 0.000 0.686 307 G C -0.248 174.697 174.900 0.076 0.000 1.256 307 G CA -0.228 44.935 45.100 0.105 0.000 0.826 307 G HN 0.608 nan 8.290 nan 0.000 0.619 308 S N 0.498 116.228 115.700 0.050 0.000 2.519 308 S HA 0.346 4.834 4.470 0.030 0.000 0.320 308 S C 0.675 175.288 174.600 0.022 0.000 1.179 308 S CA 0.147 58.365 58.200 0.031 0.000 1.173 308 S CB -1.079 62.132 63.200 0.018 0.000 1.224 308 S HN 0.620 nan 8.310 nan 0.000 0.542 309 N N 2.920 121.635 118.700 0.025 0.000 2.399 309 N HA 0.509 5.266 4.740 0.030 0.000 0.295 309 N C 0.861 176.341 175.510 -0.050 0.000 1.048 309 N CA -0.295 52.764 53.050 0.015 0.000 0.886 309 N CB 1.362 39.889 38.487 0.067 0.000 1.185 309 N HN 0.510 nan 8.380 nan 0.000 0.487 310 A N 1.142 123.867 122.820 -0.158 0.000 2.015 310 A HA -0.146 4.192 4.320 0.030 0.000 0.219 310 A C 0.702 178.032 177.584 -0.423 0.000 1.163 310 A CA 1.159 52.980 52.037 -0.359 0.000 0.646 310 A CB -0.204 18.450 19.000 -0.578 0.000 0.806 310 A HN 0.715 nan 8.150 nan 0.000 0.448 311 H N -1.475 117.638 119.070 0.072 0.000 2.674 311 H HA 0.139 4.713 4.556 0.029 0.000 0.274 311 H C 1.333 176.668 175.328 0.012 0.000 1.121 311 H CA 0.632 56.716 56.048 0.061 0.000 1.132 311 H CB -0.316 29.519 29.762 0.121 0.000 1.606 311 H HN 0.366 nan 8.280 nan 0.000 0.558 312 T N 1.074 115.675 114.554 0.078 0.000 2.665 312 T HA -0.188 4.180 4.350 0.030 0.000 0.268 312 T C 2.319 177.052 174.700 0.054 0.000 1.035 312 T CA 1.621 63.750 62.100 0.048 0.000 1.151 312 T CB -0.121 68.771 68.868 0.039 0.000 0.862 312 T HN 0.485 nan 8.240 nan 0.000 0.438 313 A N 0.862 123.718 122.820 0.061 0.000 2.067 313 A HA 0.050 4.388 4.320 0.030 0.000 0.219 313 A C 2.183 179.811 177.584 0.074 0.000 1.158 313 A CA 0.913 52.988 52.037 0.064 0.000 0.661 313 A CB -0.655 18.379 19.000 0.057 0.000 0.801 313 A HN 0.411 nan 8.150 nan 0.000 0.452 314 L N -0.106 121.159 121.223 0.070 0.000 2.017 314 L HA -0.119 4.238 4.340 0.030 0.000 0.208 314 L C 2.367 179.290 176.870 0.087 0.000 1.073 314 L CA 2.071 56.938 54.840 0.045 0.000 0.745 314 L CB -0.604 41.429 42.059 -0.043 0.000 0.894 314 L HN 0.151 nan 8.230 nan 0.000 0.432 315 V N -0.181 119.747 119.914 0.024 0.000 2.295 315 V HA -0.267 3.870 4.120 0.030 0.000 0.246 315 V C 2.507 178.560 176.094 -0.067 0.000 1.049 315 V CA 2.032 64.327 62.300 -0.009 0.000 1.024 315 V CB -0.726 31.074 31.823 -0.039 0.000 0.648 315 V HN 0.501 nan 8.190 nan 0.000 0.447 316 E N -0.239 119.948 120.200 -0.022 0.000 2.051 316 E HA -0.211 4.157 4.350 0.030 0.000 0.192 316 E C 2.312 178.917 176.600 0.009 0.000 0.991 316 E CA 1.286 57.674 56.400 -0.020 0.000 0.799 316 E CB -0.124 29.619 29.700 0.072 0.000 0.748 316 E HN 0.563 nan 8.360 nan 0.000 0.449 317 E N 0.248 120.509 120.200 0.102 0.000 2.152 317 E HA -0.134 4.234 4.350 0.030 0.000 0.192 317 E C 1.832 178.559 176.600 0.210 0.000 0.983 317 E CA 0.453 56.951 56.400 0.164 0.000 0.818 317 E CB -0.250 29.582 29.700 0.220 0.000 0.758 317 E HN 0.225 nan 8.360 nan 0.000 0.467 318 F N 1.951 121.987 119.950 0.143 0.000 2.075 318 F HA -0.181 4.364 4.527 0.031 0.000 0.297 318 F C 2.268 177.987 175.800 -0.136 0.000 1.113 318 F CA 1.711 59.706 58.000 -0.009 0.000 1.218 318 F CB -0.375 38.650 39.000 0.042 0.000 0.984 318 F HN -0.017 nan 8.300 nan 0.000 0.472 319 A N 0.175 122.859 122.820 -0.227 0.000 1.902 319 A HA -0.230 4.108 4.320 0.030 0.000 0.217 319 A C 2.321 179.758 177.584 -0.245 0.000 1.181 319 A CA 1.844 53.649 52.037 -0.387 0.000 0.623 319 A CB -0.905 17.633 19.000 -0.771 0.000 0.818 319 A HN 0.494 nan 8.150 nan 0.000 0.443 320 K N -0.806 119.509 120.400 -0.142 0.000 2.057 320 K HA -0.150 4.188 4.320 0.030 0.000 0.207 320 K C 1.894 178.433 176.600 -0.102 0.000 1.049 320 K CA 1.524 57.773 56.287 -0.064 0.000 0.931 320 K CB -0.275 32.221 32.500 -0.007 0.000 0.714 320 K HN 0.345 nan 8.250 nan 0.000 0.440 321 L N 1.303 122.422 121.223 -0.174 0.000 2.017 321 L HA -0.172 4.186 4.340 0.030 0.000 0.208 321 L C 2.004 178.734 176.870 -0.234 0.000 1.073 321 L CA 1.403 56.116 54.840 -0.213 0.000 0.745 321 L CB -0.320 41.553 42.059 -0.310 0.000 0.894 321 L HN 0.196 nan 8.230 nan 0.000 0.432 322 I N -0.634 119.730 120.570 -0.343 0.000 2.226 322 I HA -0.291 3.897 4.170 0.030 0.000 0.245 322 I C 2.521 178.656 176.117 0.029 0.000 1.100 322 I CA 1.295 62.481 61.300 -0.189 0.000 1.374 322 I CB -1.439 36.360 38.000 -0.336 0.000 1.057 322 I HN 0.443 nan 8.210 nan 0.000 0.413 323 Q N 0.172 119.956 119.800 -0.027 0.000 2.096 323 Q HA -0.182 4.176 4.340 0.030 0.000 0.204 323 Q C 2.224 178.252 176.000 0.046 0.000 0.982 323 Q CA 2.422 58.249 55.803 0.039 0.000 0.850 323 Q CB -0.304 28.445 28.738 0.018 0.000 0.901 323 Q HN 0.483 nan 8.270 nan 0.000 0.422 324 T N 1.000 115.548 114.554 -0.009 0.000 2.708 324 T HA -0.108 4.259 4.350 0.030 0.000 0.266 324 T C 1.843 176.512 174.700 -0.051 0.000 1.037 324 T CA 1.042 63.127 62.100 -0.025 0.000 1.146 324 T CB -0.216 68.626 68.868 -0.043 0.000 0.865 324 T HN 0.199 nan 8.240 nan 0.000 0.435 325 I N -0.791 119.725 120.570 -0.089 0.000 2.208 325 I HA -0.181 4.007 4.170 0.030 0.000 0.245 325 I C 1.696 177.613 176.117 -0.332 0.000 1.097 325 I CA 1.410 62.578 61.300 -0.221 0.000 1.363 325 I CB -0.240 37.594 38.000 -0.277 0.000 1.051 325 I HN 0.339 nan 8.210 nan 0.000 0.413 326 W N 0.261 121.520 121.300 -0.069 0.000 3.353 326 W HA 0.044 4.722 4.660 0.030 0.000 0.304 326 W C 1.687 178.182 176.519 -0.039 0.000 1.273 326 W CA 0.513 57.827 57.345 -0.052 0.000 1.773 326 W CB -0.025 29.401 29.460 -0.057 0.000 1.095 326 W HN 0.130 nan 8.180 nan 0.000 0.676 327 T N -3.905 110.697 114.554 0.081 0.000 3.145 327 T HA 0.196 4.564 4.350 0.030 0.000 0.281 327 T C 0.766 175.462 174.700 -0.008 0.000 1.003 327 T CA -0.071 62.057 62.100 0.046 0.000 0.901 327 T CB -0.438 68.456 68.868 0.043 0.000 1.112 327 T HN -0.091 nan 8.240 nan 0.000 0.535 328 S N 0.981 116.647 115.700 -0.057 0.000 2.669 328 S HA 0.701 5.189 4.470 0.030 0.000 0.270 328 S C -0.062 174.492 174.600 -0.077 0.000 1.225 328 S CA -0.602 57.552 58.200 -0.077 0.000 0.991 328 S CB 1.239 64.367 63.200 -0.119 0.000 0.987 328 S HN 0.242 nan 8.310 nan 0.000 0.552 329 S N 2.077 117.737 115.700 -0.067 0.000 2.593 329 S HA 0.590 5.078 4.470 0.030 0.000 0.297 329 S C -2.681 171.870 174.600 -0.081 0.000 1.112 329 S CA -1.166 56.996 58.200 -0.063 0.000 1.043 329 S CB 1.049 64.224 63.200 -0.041 0.000 1.054 329 S HN 0.599 nan 8.310 nan 0.000 0.516 330 P HA 0.178 nan 4.420 nan 0.000 0.265 330 P C 0.008 177.266 177.300 -0.070 0.000 1.187 330 P CA 0.518 63.561 63.100 -0.095 0.000 0.766 330 P CB 0.087 31.739 31.700 -0.081 0.000 0.820 331 N N -1.685 116.972 118.700 -0.073 0.000 2.980 331 N HA -0.147 4.611 4.740 0.030 0.000 0.219 331 N C -0.555 174.928 175.510 -0.045 0.000 0.883 331 N CA 0.610 53.629 53.050 -0.052 0.000 1.018 331 N CB -1.436 37.028 38.487 -0.038 0.000 1.041 331 N HN 0.496 nan 8.380 nan 0.000 0.592 332 D N 0.807 121.174 120.400 -0.054 0.000 2.414 332 D HA 0.285 4.942 4.640 0.030 0.000 0.242 332 D C -0.189 176.085 176.300 -0.043 0.000 1.129 332 D CA 0.387 54.358 54.000 -0.047 0.000 0.885 332 D CB 1.083 41.849 40.800 -0.057 0.000 1.198 332 D HN -0.047 nan 8.370 nan 0.000 0.437 333 V N 2.819 122.715 119.914 -0.031 0.000 2.444 333 V HA 0.278 4.416 4.120 0.030 0.000 0.294 333 V C 0.048 176.128 176.094 -0.023 0.000 1.022 333 V CA -0.832 61.455 62.300 -0.022 0.000 0.850 333 V CB 1.904 33.721 31.823 -0.011 0.000 0.992 333 V HN 0.228 nan 8.190 nan 0.000 0.426 334 V N 3.349 123.246 119.914 -0.028 0.000 2.472 334 V HA 0.469 4.607 4.120 0.030 0.000 0.290 334 V C 0.485 176.568 176.094 -0.018 0.000 1.037 334 V CA -0.320 61.962 62.300 -0.030 0.000 0.908 334 V CB 2.009 33.800 31.823 -0.052 0.000 0.985 334 V HN 0.870 nan 8.190 nan 0.000 0.454 335 S N 5.518 121.215 115.700 -0.005 0.000 2.452 335 S HA 0.432 4.919 4.470 0.030 0.000 0.284 335 S C -1.619 172.997 174.600 0.025 0.000 1.171 335 S CA -1.181 57.027 58.200 0.013 0.000 1.064 335 S CB 1.087 64.301 63.200 0.023 0.000 0.967 335 S HN 0.699 nan 8.310 nan 0.000 0.484 336 P HA 0.166 nan 4.420 nan 0.000 0.249 336 P C 0.947 178.346 177.300 0.165 0.000 1.583 336 P CA -0.202 62.954 63.100 0.093 0.000 0.988 336 P CB -0.156 31.578 31.700 0.056 0.000 1.530 337 S N -0.198 115.572 115.700 0.116 0.000 2.368 337 S HA -0.155 4.333 4.470 0.030 0.000 0.225 337 S C 1.759 176.428 174.600 0.114 0.000 1.030 337 S CA 0.870 59.140 58.200 0.117 0.000 0.999 337 S CB -0.691 62.566 63.200 0.095 0.000 0.844 337 S HN 0.042 nan 8.310 nan 0.000 0.459 338 E N 0.903 121.171 120.200 0.114 0.000 2.077 338 E HA -0.047 4.321 4.350 0.030 0.000 0.193 338 E C 1.695 178.371 176.600 0.127 0.000 0.989 338 E CA 0.892 57.354 56.400 0.103 0.000 0.800 338 E CB -0.529 29.227 29.700 0.093 0.000 0.746 338 E HN 0.706 nan 8.360 nan 0.000 0.452 339 F N 2.259 122.236 119.950 0.045 0.000 2.134 339 F HA -0.181 4.364 4.527 0.029 0.000 0.299 339 F C 2.364 178.210 175.800 0.077 0.000 1.097 339 F CA 1.757 59.796 58.000 0.066 0.000 1.264 339 F CB -0.053 38.988 39.000 0.068 0.000 1.001 339 F HN -0.120 nan 8.300 nan 0.000 0.479 340 K N -0.294 120.094 120.400 -0.019 0.000 2.063 340 K HA -0.174 4.164 4.320 0.030 0.000 0.208 340 K C 1.951 178.472 176.600 -0.131 0.000 1.048 340 K CA 2.012 58.227 56.287 -0.120 0.000 0.928 340 K CB -0.459 32.059 32.500 0.030 0.000 0.713 340 K HN 0.294 nan 8.250 nan 0.000 0.442 341 T N 1.405 115.929 114.554 -0.050 0.000 2.699 341 T HA -0.155 4.212 4.350 0.030 0.000 0.268 341 T C 1.785 176.459 174.700 -0.044 0.000 1.036 341 T CA 1.321 63.407 62.100 -0.023 0.000 1.147 341 T CB -0.127 68.751 68.868 0.017 0.000 0.862 341 T HN 0.303 nan 8.240 nan 0.000 0.446 342 Q N 0.183 119.924 119.800 -0.099 0.000 2.083 342 Q HA 0.084 4.442 4.340 0.030 0.000 0.198 342 Q C 2.417 178.350 176.000 -0.111 0.000 0.969 342 Q CA 0.813 56.572 55.803 -0.074 0.000 0.838 342 Q CB -0.687 28.014 28.738 -0.061 0.000 0.900 342 Q HN 0.444 nan 8.270 nan 0.000 0.436 343 I N 1.892 122.260 120.570 -0.336 0.000 2.315 343 I HA -0.260 3.928 4.170 0.030 0.000 0.248 343 I C 2.360 178.494 176.117 0.028 0.000 1.117 343 I CA 1.494 62.659 61.300 -0.226 0.000 1.404 343 I CB -0.376 37.374 38.000 -0.418 0.000 1.071 343 I HN 0.290 nan 8.210 nan 0.000 0.419 344 Q N -0.274 119.539 119.800 0.022 0.000 2.297 344 Q HA -0.164 4.194 4.340 0.030 0.000 0.204 344 Q C 2.160 178.195 176.000 0.058 0.000 0.962 344 Q CA 0.980 56.833 55.803 0.084 0.000 0.879 344 Q CB -0.464 28.299 28.738 0.042 0.000 0.947 344 Q HN 0.431 nan 8.270 nan 0.000 0.462 345 R N -0.453 120.092 120.500 0.076 0.000 2.092 345 R HA -0.117 4.241 4.340 0.030 0.000 0.231 345 R C 1.945 178.359 176.300 0.190 0.000 1.119 345 R CA 1.555 57.734 56.100 0.131 0.000 0.970 345 R CB -0.284 30.114 30.300 0.163 0.000 0.864 345 R HN 0.328 nan 8.270 nan 0.000 0.440 346 Y N 0.271 120.565 120.300 -0.011 0.000 2.220 346 Y HA 0.048 4.615 4.550 0.029 0.000 0.291 346 Y C 0.365 176.202 175.900 -0.105 0.000 1.129 346 Y CA 1.012 58.957 58.100 -0.259 0.000 1.161 346 Y CB 0.328 38.559 38.460 -0.382 0.000 0.997 346 Y HN -0.042 nan 8.280 nan 0.000 0.522 347 A N 0.087 122.922 122.820 0.025 0.000 2.709 347 A HA 0.435 4.772 4.320 0.030 0.000 0.332 347 A C -2.211 175.312 177.584 -0.102 0.000 1.241 347 A CA -1.315 50.674 52.037 -0.079 0.000 0.782 347 A CB 0.308 19.353 19.000 0.076 0.000 1.109 347 A HN 0.161 nan 8.150 nan 0.000 0.472 348 P HA -0.207 nan 4.420 nan 0.000 0.226 348 P C 1.570 178.731 177.300 -0.232 0.000 1.146 348 P CA 0.901 63.916 63.100 -0.142 0.000 0.773 348 P CB 0.023 31.648 31.700 -0.125 0.000 0.772 349 R N -1.268 118.969 120.500 -0.438 0.000 2.241 349 R HA -0.056 4.302 4.340 0.030 0.000 0.224 349 R C 0.879 176.795 176.300 -0.640 0.000 1.101 349 R CA 1.300 57.035 56.100 -0.608 0.000 0.995 349 R CB -1.206 28.568 30.300 -0.877 0.000 0.870 349 R HN 0.167 nan 8.270 nan 0.000 0.463 350 F N 1.157 121.031 119.950 -0.126 0.000 2.693 350 F HA 0.245 4.789 4.527 0.029 0.000 0.303 350 F C 0.612 176.358 175.800 -0.090 0.000 1.097 350 F CA -0.768 57.209 58.000 -0.038 0.000 1.330 350 F CB 0.247 39.308 39.000 0.102 0.000 1.067 350 F HN -0.257 nan 8.300 nan 0.000 0.565 351 V N 0.877 120.777 119.914 -0.023 0.000 2.788 351 V HA 0.379 4.516 4.120 0.030 0.000 0.307 351 V C 1.013 177.011 176.094 -0.160 0.000 1.069 351 V CA 0.562 62.807 62.300 -0.093 0.000 1.173 351 V CB 0.010 31.786 31.823 -0.079 0.000 0.925 351 V HN 0.630 nan 8.190 nan 0.000 0.492 352 G N 4.151 112.766 108.800 -0.308 0.000 2.642 352 G HA2 -0.251 3.727 3.960 0.030 0.000 0.231 352 G HA3 -0.251 3.727 3.960 0.030 0.000 0.231 352 G C -0.677 173.842 174.900 -0.635 0.000 1.338 352 G CA 0.400 45.279 45.100 -0.367 0.000 0.883 352 G HN 0.858 nan 8.290 nan 0.000 0.570 353 Y N 1.162 121.516 120.300 0.090 0.000 2.658 353 Y HA 0.377 4.945 4.550 0.030 0.000 0.273 353 Y C 0.735 176.705 175.900 0.117 0.000 0.992 353 Y CA -0.843 57.326 58.100 0.115 0.000 1.105 353 Y CB 0.331 38.843 38.460 0.087 0.000 1.188 353 Y HN 0.437 nan 8.280 nan 0.000 0.616 354 N N 1.122 119.921 118.700 0.165 0.000 2.493 354 N HA 0.203 4.961 4.740 0.030 0.000 0.275 354 N C -0.145 175.440 175.510 0.124 0.000 1.186 354 N CA -0.472 52.648 53.050 0.117 0.000 0.978 354 N CB 0.863 39.371 38.487 0.034 0.000 1.184 354 N HN 0.377 nan 8.380 nan 0.000 0.487 355 Q N 1.030 120.891 119.800 0.101 0.000 2.364 355 Q HA 0.140 4.498 4.340 0.030 0.000 0.267 355 Q C -0.245 175.694 176.000 -0.101 0.000 0.999 355 Q CA 0.136 55.992 55.803 0.090 0.000 0.886 355 Q CB 0.742 29.565 28.738 0.141 0.000 1.243 355 Q HN 0.337 nan 8.270 nan 0.000 0.415 356 Q N 0.888 120.474 119.800 -0.357 0.000 2.553 356 Q HA 0.265 4.622 4.340 0.030 0.000 0.293 356 Q C -1.177 174.661 176.000 -0.270 0.000 1.038 356 Q CA -0.686 54.783 55.803 -0.556 0.000 0.777 356 Q CB 1.700 29.729 28.738 -1.182 0.000 1.487 356 Q HN 0.633 nan 8.270 nan 0.000 0.426 357 D N 0.099 120.469 120.400 -0.049 0.000 2.264 357 D HA 0.304 4.962 4.640 0.030 0.000 0.250 357 D C 0.362 176.799 176.300 0.228 0.000 1.113 357 D CA 0.088 54.219 54.000 0.219 0.000 0.871 357 D CB 1.690 42.641 40.800 0.252 0.000 1.167 357 D HN 0.601 nan 8.370 nan 0.000 0.447 358 A N 4.250 127.207 122.820 0.228 0.000 1.930 358 A HA -0.185 4.153 4.320 0.030 0.000 0.217 358 A C 1.929 179.631 177.584 0.197 0.000 1.175 358 A CA 1.016 53.122 52.037 0.114 0.000 0.627 358 A CB -0.327 18.562 19.000 -0.185 0.000 0.815 358 A HN 0.706 nan 8.150 nan 0.000 0.443 359 Q N -0.167 119.695 119.800 0.103 0.000 2.123 359 Q HA -0.190 4.168 4.340 0.030 0.000 0.199 359 Q C 1.975 177.969 176.000 -0.010 0.000 0.966 359 Q CA 1.807 57.522 55.803 -0.147 0.000 0.845 359 Q CB -0.162 28.154 28.738 -0.704 0.000 0.907 359 Q HN 0.831 nan 8.270 nan 0.000 0.439 360 E N -0.536 119.757 120.200 0.154 0.000 2.058 360 E HA -0.203 4.165 4.350 0.030 0.000 0.194 360 E C 1.850 178.749 176.600 0.499 0.000 0.997 360 E CA 1.245 57.830 56.400 0.309 0.000 0.801 360 E CB -0.313 29.592 29.700 0.341 0.000 0.746 360 E HN 0.322 nan 8.360 nan 0.000 0.450 361 F N 1.095 121.242 119.950 0.330 0.000 2.095 361 F HA -0.217 4.328 4.527 0.031 0.000 0.298 361 F C 2.068 177.908 175.800 0.067 0.000 1.104 361 F CA 1.486 59.562 58.000 0.127 0.000 1.232 361 F CB -0.489 38.533 39.000 0.037 0.000 0.987 361 F HN 0.149 nan 8.300 nan 0.000 0.475 362 L N 0.982 122.199 121.223 -0.010 0.000 2.013 362 L HA -0.221 4.136 4.340 0.030 0.000 0.212 362 L C 2.525 179.236 176.870 -0.265 0.000 1.073 362 L CA 1.815 56.557 54.840 -0.162 0.000 0.753 362 L CB -0.736 41.297 42.059 -0.045 0.000 0.890 362 L HN 0.033 nan 8.230 nan 0.000 0.432 363 R N -1.136 119.248 120.500 -0.194 0.000 2.075 363 R HA -0.132 4.226 4.340 0.030 0.000 0.232 363 R C 2.293 178.376 176.300 -0.363 0.000 1.126 363 R CA 1.790 57.705 56.100 -0.308 0.000 0.963 363 R CB -0.953 29.161 30.300 -0.309 0.000 0.858 363 R HN 0.380 nan 8.270 nan 0.000 0.435 364 F N 0.733 120.582 119.950 -0.168 0.000 2.146 364 F HA -0.163 4.383 4.527 0.031 0.000 0.298 364 F C 2.333 177.983 175.800 -0.249 0.000 1.096 364 F CA 0.775 58.725 58.000 -0.085 0.000 1.275 364 F CB -0.522 38.573 39.000 0.158 0.000 1.008 364 F HN -0.035 nan 8.300 nan 0.000 0.480 365 L N 0.185 121.197 121.223 -0.351 0.000 1.994 365 L HA -0.166 4.192 4.340 0.030 0.000 0.208 365 L C 2.012 178.616 176.870 -0.443 0.000 1.071 365 L CA 1.819 56.361 54.840 -0.498 0.000 0.745 365 L CB -0.912 40.698 42.059 -0.748 0.000 0.892 365 L HN 0.113 nan 8.230 nan 0.000 0.431 366 L N -0.576 120.389 121.223 -0.429 0.000 2.141 366 L HA -0.198 4.159 4.340 0.030 0.000 0.209 366 L C 2.273 178.907 176.870 -0.394 0.000 1.094 366 L CA 1.514 56.114 54.840 -0.401 0.000 0.763 366 L CB -0.766 41.033 42.059 -0.434 0.000 0.908 366 L HN 0.389 nan 8.230 nan 0.000 0.437 367 D N 0.184 120.325 120.400 -0.431 0.000 2.097 367 D HA -0.160 4.498 4.640 0.030 0.000 0.195 367 D C 2.154 178.282 176.300 -0.287 0.000 0.989 367 D CA 1.507 55.296 54.000 -0.353 0.000 0.827 367 D CB -0.046 40.588 40.800 -0.276 0.000 0.966 367 D HN 0.198 nan 8.370 nan 0.000 0.456 368 G N 0.235 108.695 108.800 -0.567 0.000 2.421 368 G HA2 -0.198 3.779 3.960 0.030 0.000 0.216 368 G HA3 -0.198 3.779 3.960 0.030 0.000 0.216 368 G C 1.746 176.292 174.900 -0.590 0.000 1.171 368 G CA 0.727 45.123 45.100 -1.174 0.000 0.775 368 G HN 0.326 nan 8.290 nan 0.000 0.543 369 L N -0.311 120.661 121.223 -0.418 0.000 1.994 369 L HA -0.106 4.252 4.340 0.030 0.000 0.208 369 L C 2.652 179.446 176.870 -0.127 0.000 1.071 369 L CA 1.722 56.407 54.840 -0.258 0.000 0.745 369 L CB -0.721 41.163 42.059 -0.291 0.000 0.892 369 L HN 0.362 nan 8.230 nan 0.000 0.431 370 H N 0.531 119.506 119.070 -0.157 0.000 2.319 370 H HA -0.194 4.379 4.556 0.028 0.000 0.297 370 H C 2.138 177.440 175.328 -0.044 0.000 1.097 370 H CA 2.188 58.213 56.048 -0.039 0.000 1.285 370 H CB -0.028 29.725 29.762 -0.014 0.000 1.368 370 H HN 0.210 nan 8.280 nan 0.000 0.495 371 N N 0.273 118.854 118.700 -0.198 0.000 2.166 371 N HA -0.120 4.637 4.740 0.030 0.000 0.186 371 N C 1.553 176.977 175.510 -0.144 0.000 1.019 371 N CA 1.312 54.267 53.050 -0.158 0.000 0.856 371 N CB -0.119 38.375 38.487 0.012 0.000 0.993 371 N HN 0.535 nan 8.380 nan 0.000 0.426 372 E N 0.071 120.147 120.200 -0.207 0.000 2.371 372 E HA -0.009 4.359 4.350 0.030 0.000 0.194 372 E C 1.398 177.695 176.600 -0.504 0.000 1.012 372 E CA 0.325 56.542 56.400 -0.306 0.000 0.860 372 E CB 0.238 29.838 29.700 -0.168 0.000 0.811 372 E HN 0.357 nan 8.360 nan 0.000 0.502 373 V N -1.129 118.605 119.914 -0.301 0.000 3.319 373 V HA 0.262 4.400 4.120 0.030 0.000 0.317 373 V C 0.491 176.513 176.094 -0.119 0.000 1.411 373 V CA -0.749 61.446 62.300 -0.176 0.000 1.112 373 V CB -0.405 31.464 31.823 0.077 0.000 1.031 373 V HN -0.107 nan 8.190 nan 0.000 0.448 374 N N 2.189 120.788 118.700 -0.169 0.000 2.411 374 N HA 0.078 4.835 4.740 0.030 0.000 0.261 374 N C 1.174 176.747 175.510 0.105 0.000 1.248 374 N CA 0.485 53.474 53.050 -0.101 0.000 0.885 374 N CB 0.783 39.181 38.487 -0.150 0.000 1.062 374 N HN 0.452 nan 8.380 nan 0.000 0.471 375 R N 1.650 122.172 120.500 0.035 0.000 2.189 375 R HA 0.046 4.404 4.340 0.030 0.000 0.218 375 R C 0.157 176.472 176.300 0.024 0.000 1.074 375 R CA 0.489 56.617 56.100 0.047 0.000 0.991 375 R CB 0.201 30.514 30.300 0.022 0.000 0.883 375 R HN 0.289 nan 8.270 nan 0.000 0.457 376 V N 2.096 122.007 119.914 -0.005 0.000 2.405 376 V HA 0.006 4.144 4.120 0.030 0.000 0.264 376 V C 1.305 177.360 176.094 -0.066 0.000 1.048 376 V CA 0.309 62.587 62.300 -0.036 0.000 0.966 376 V CB 1.164 32.955 31.823 -0.054 0.000 1.015 376 V HN 0.374 nan 8.190 nan 0.000 0.477 377 T N 1.998 116.486 114.554 -0.111 0.000 3.037 377 T HA 0.245 4.613 4.350 0.030 0.000 0.251 377 T C 0.178 174.774 174.700 -0.174 0.000 1.079 377 T CA 0.091 62.042 62.100 -0.248 0.000 1.067 377 T CB 0.201 68.926 68.868 -0.238 0.000 0.948 377 T HN 0.277 nan 8.240 nan 0.000 0.496 378 L N 2.013 123.177 121.223 -0.097 0.000 2.457 378 L HA 0.502 4.860 4.340 0.030 0.000 0.266 378 L C -0.739 176.102 176.870 -0.048 0.000 0.979 378 L CA -0.981 53.819 54.840 -0.066 0.000 0.857 378 L CB 1.600 43.629 42.059 -0.050 0.000 1.213 378 L HN -0.010 nan 8.230 nan 0.000 0.418 379 R N 5.701 126.177 120.500 -0.040 0.000 2.401 379 R HA 0.327 4.685 4.340 0.030 0.000 0.299 379 R C -2.036 174.251 176.300 -0.021 0.000 1.064 379 R CA -1.356 54.725 56.100 -0.031 0.000 1.000 379 R CB 0.104 30.390 30.300 -0.022 0.000 0.973 379 R HN 0.497 nan 8.270 nan 0.000 0.438 380 P HA 0.042 nan 4.420 nan 0.000 0.275 380 P C -0.105 177.194 177.300 -0.002 0.000 1.227 380 P CA -0.300 62.793 63.100 -0.010 0.000 0.781 380 P CB 1.152 32.846 31.700 -0.011 0.000 0.906 381 K N 3.247 123.649 120.400 0.004 0.000 1.985 381 K HA 0.001 4.339 4.320 0.030 0.000 0.210 381 K C 0.630 177.241 176.600 0.018 0.000 1.047 381 K CA 1.867 58.160 56.287 0.011 0.000 0.932 381 K CB -1.025 31.482 32.500 0.011 0.000 0.716 381 K HN 0.884 nan 8.250 nan 0.000 0.439 382 S N -2.073 113.638 115.700 0.019 0.000 3.089 382 S HA 0.037 4.525 4.470 0.030 0.000 0.857 382 S C -0.157 174.463 174.600 0.032 0.000 1.012 382 S CA 0.309 58.525 58.200 0.027 0.000 1.286 382 S CB -2.562 nan 63.200 nan 0.000 0.913 382 S HN 0.927 nan 8.310 nan 0.000 0.247 383 N N 1.327 120.047 118.700 0.034 0.000 2.430 383 N HA 0.987 5.745 4.740 0.030 0.000 0.298 383 N C -0.962 174.576 175.510 0.047 0.000 1.130 383 N CA -0.489 52.583 53.050 0.037 0.000 0.894 383 N CB 0.819 nan 38.487 nan 0.000 1.209 383 N HN 1.914 nan 8.380 nan 0.000 0.503 384 P HA 0.433 nan 4.420 nan 0.000 0.268 384 P C -0.568 176.769 177.300 0.061 0.000 1.205 384 P CA 0.501 63.636 63.100 0.059 0.000 0.771 384 P CB 0.083 31.817 31.700 0.057 0.000 0.858 385 E N 1.478 121.721 120.200 0.073 0.000 2.288 385 E HA 0.220 4.588 4.350 0.030 0.000 0.268 385 E C -0.688 175.969 176.600 0.095 0.000 0.885 385 E CA -0.828 55.621 56.400 0.081 0.000 0.767 385 E CB 1.752 31.504 29.700 0.088 0.000 1.220 385 E HN 0.517 nan 8.360 nan 0.000 0.427 386 N N 3.202 121.965 118.700 0.106 0.000 2.402 386 N HA 0.099 4.857 4.740 0.030 0.000 0.252 386 N C -0.332 175.286 175.510 0.181 0.000 1.118 386 N CA 0.160 53.285 53.050 0.125 0.000 0.945 386 N CB 0.426 38.980 38.487 0.111 0.000 1.147 386 N HN 0.487 nan 8.380 nan 0.000 0.495 387 L N 2.387 123.677 121.223 0.112 0.000 2.965 387 L HA 0.213 4.571 4.340 0.030 0.000 0.254 387 L C 0.709 177.519 176.870 -0.099 0.000 1.220 387 L CA -0.300 54.521 54.840 -0.033 0.000 1.023 387 L CB 0.325 42.364 42.059 -0.033 0.000 1.355 387 L HN 0.276 nan 8.230 nan 0.000 0.545 388 D N 0.256 120.700 120.400 0.073 0.000 2.221 388 D HA -0.190 4.468 4.640 0.030 0.000 0.204 388 D C 2.091 178.437 176.300 0.076 0.000 0.982 388 D CA 1.203 55.263 54.000 0.099 0.000 0.857 388 D CB 0.031 40.910 40.800 0.131 0.000 0.934 388 D HN 0.496 nan 8.370 nan 0.000 0.475 389 H N -0.340 118.768 119.070 0.064 0.000 2.524 389 H HA 0.041 4.608 4.556 0.018 0.000 0.282 389 H C 0.717 176.078 175.328 0.054 0.000 1.016 389 H CA 0.191 56.270 56.048 0.052 0.000 1.270 389 H CB -0.429 29.356 29.762 0.039 0.000 1.394 389 H HN 0.136 nan 8.280 nan 0.000 0.568 390 L N 2.501 123.492 121.223 -0.387 0.000 2.350 390 L HA 0.309 4.667 4.340 0.030 0.000 0.275 390 L C -1.976 174.858 176.870 -0.060 0.000 1.099 390 L CA -2.135 52.572 54.840 -0.222 0.000 0.808 390 L CB 0.897 42.784 42.059 -0.285 0.000 1.149 390 L HN 0.012 nan 8.230 nan 0.000 0.442 391 P HA 0.059 nan 4.420 nan 0.000 0.269 391 P C -0.197 177.122 177.300 0.031 0.000 1.215 391 P CA -0.317 62.794 63.100 0.017 0.000 0.780 391 P CB 0.616 32.327 31.700 0.018 0.000 0.898 392 D N 0.652 121.095 120.400 0.071 0.000 2.126 392 D HA -0.201 4.457 4.640 0.030 0.000 0.190 392 D C 1.235 177.612 176.300 0.129 0.000 1.001 392 D CA 1.658 55.751 54.000 0.155 0.000 0.841 392 D CB -0.450 40.446 40.800 0.160 0.000 0.949 392 D HN 0.434 nan 8.370 nan 0.000 0.446 393 D N -0.298 120.137 120.400 0.058 0.000 2.144 393 D HA -0.137 4.521 4.640 0.030 0.000 0.199 393 D C 1.989 178.230 176.300 -0.097 0.000 0.984 393 D CA 0.867 54.859 54.000 -0.014 0.000 0.834 393 D CB -0.236 40.566 40.800 0.004 0.000 0.955 393 D HN 0.201 nan 8.370 nan 0.000 0.465 394 E N 1.216 121.379 120.200 -0.062 0.000 2.072 394 E HA -0.141 4.227 4.350 0.030 0.000 0.191 394 E C 1.843 178.373 176.600 -0.117 0.000 0.985 394 E CA 1.074 57.430 56.400 -0.073 0.000 0.801 394 E CB -0.060 29.616 29.700 -0.040 0.000 0.750 394 E HN 0.147 nan 8.360 nan 0.000 0.452 395 K N -0.482 119.847 120.400 -0.118 0.000 2.032 395 K HA -0.133 4.204 4.320 0.030 0.000 0.209 395 K C 2.108 178.477 176.600 -0.386 0.000 1.048 395 K CA 1.565 57.775 56.287 -0.129 0.000 0.927 395 K CB -0.640 31.884 32.500 0.039 0.000 0.712 395 K HN 0.248 nan 8.250 nan 0.000 0.441 396 G N 1.126 109.417 108.800 -0.849 0.000 2.446 396 G HA2 -0.276 3.702 3.960 0.030 0.000 0.217 396 G HA3 -0.276 3.702 3.960 0.030 0.000 0.217 396 G C 1.501 176.092 174.900 -0.516 0.000 1.168 396 G CA 0.798 45.032 45.100 -1.442 0.000 0.771 396 G HN 0.316 nan 8.290 nan 0.000 0.551 397 R N -0.397 119.938 120.500 -0.274 0.000 2.081 397 R HA -0.055 4.303 4.340 0.030 0.000 0.235 397 R C 2.816 179.131 176.300 0.025 0.000 1.131 397 R CA 1.281 57.340 56.100 -0.067 0.000 0.960 397 R CB -0.209 30.062 30.300 -0.048 0.000 0.856 397 R HN 0.310 nan 8.270 nan 0.000 0.436 398 Q N -0.123 119.659 119.800 -0.030 0.000 2.079 398 Q HA -0.049 4.309 4.340 0.030 0.000 0.200 398 Q C 2.085 178.113 176.000 0.046 0.000 0.974 398 Q CA 1.124 56.936 55.803 0.015 0.000 0.840 398 Q CB -0.084 28.654 28.738 0.000 0.000 0.898 398 Q HN 0.284 nan 8.270 nan 0.000 0.430 399 M N -0.921 118.693 119.600 0.023 0.000 2.159 399 M HA -0.164 4.334 4.480 0.030 0.000 0.263 399 M C 1.846 178.258 176.300 0.186 0.000 1.063 399 M CA 1.015 56.373 55.300 0.097 0.000 1.110 399 M CB -1.184 31.480 32.600 0.106 0.000 1.374 399 M HN 0.396 nan 8.290 nan 0.000 0.411 400 W N 1.389 122.668 121.300 -0.036 0.000 2.358 400 W HA -0.229 4.448 4.660 0.028 0.000 0.303 400 W C 2.481 179.044 176.519 0.073 0.000 1.208 400 W CA 1.431 58.790 57.345 0.024 0.000 1.274 400 W CB -0.358 29.079 29.460 -0.039 0.000 1.138 400 W HN 0.256 nan 8.180 nan 0.000 0.515 401 R N 1.059 121.624 120.500 0.108 0.000 2.091 401 R HA -0.200 4.158 4.340 0.030 0.000 0.238 401 R C 2.253 178.530 176.300 -0.039 0.000 1.136 401 R CA 2.003 58.104 56.100 0.001 0.000 0.959 401 R CB -0.395 29.932 30.300 0.045 0.000 0.856 401 R HN 0.087 nan 8.270 nan 0.000 0.437 402 K N -0.782 119.628 120.400 0.018 0.000 2.097 402 K HA -0.211 4.127 4.320 0.030 0.000 0.206 402 K C 1.989 178.598 176.600 0.015 0.000 1.049 402 K CA 1.624 57.926 56.287 0.025 0.000 0.933 402 K CB -0.323 32.217 32.500 0.067 0.000 0.717 402 K HN 0.231 nan 8.250 nan 0.000 0.442 403 Y N 1.140 121.358 120.300 -0.137 0.000 2.163 403 Y HA -0.159 4.406 4.550 0.025 0.000 0.288 403 Y C 1.700 177.444 175.900 -0.260 0.000 1.136 403 Y CA 1.115 59.099 58.100 -0.193 0.000 1.147 403 Y CB -0.125 38.173 38.460 -0.271 0.000 0.987 403 Y HN -0.124 nan 8.280 nan 0.000 0.509 404 L N 0.689 121.653 121.223 -0.432 0.000 2.275 404 L HA -0.148 4.210 4.340 0.030 0.000 0.215 404 L C 2.048 178.758 176.870 -0.266 0.000 1.119 404 L CA 1.561 56.137 54.840 -0.441 0.000 0.790 404 L CB -0.764 41.046 42.059 -0.415 0.000 0.919 404 L HN 0.272 nan 8.230 nan 0.000 0.443 405 E N -1.098 118.990 120.200 -0.188 0.000 2.418 405 E HA -0.104 4.264 4.350 0.030 0.000 0.197 405 E C 1.916 178.445 176.600 -0.118 0.000 1.026 405 E CA 0.365 56.695 56.400 -0.116 0.000 0.862 405 E CB 0.146 29.806 29.700 -0.068 0.000 0.799 405 E HN 0.469 nan 8.360 nan 0.000 0.518 406 R N -0.061 120.329 120.500 -0.182 0.000 2.225 406 R HA 0.103 4.460 4.340 0.030 0.000 0.194 406 R C -0.016 176.179 176.300 -0.174 0.000 0.949 406 R CA 0.324 56.331 56.100 -0.155 0.000 1.088 406 R CB 0.773 30.995 30.300 -0.130 0.000 1.106 406 R HN -0.066 nan 8.270 nan 0.000 0.566 407 E N 1.592 121.589 120.200 -0.339 0.000 2.331 407 E HA 0.181 4.549 4.350 0.030 0.000 0.243 407 E C -1.557 174.970 176.600 -0.123 0.000 0.925 407 E CA -0.238 56.058 56.400 -0.175 0.000 0.760 407 E CB 1.684 31.123 29.700 -0.435 0.000 1.254 407 E HN -0.039 nan 8.360 nan 0.000 0.419 408 D N 1.937 122.360 120.400 0.038 0.000 2.330 408 D HA 0.198 4.856 4.640 0.030 0.000 0.249 408 D C -1.095 175.237 176.300 0.053 0.000 1.306 408 D CA -0.234 53.766 54.000 -0.001 0.000 0.956 408 D CB 0.563 41.324 40.800 -0.065 0.000 1.261 408 D HN 0.262 nan 8.370 nan 0.000 0.544 409 S N 2.181 117.959 115.700 0.131 0.000 2.651 409 S HA 0.485 4.973 4.470 0.030 0.000 0.279 409 S C 0.940 175.561 174.600 0.035 0.000 1.148 409 S CA -0.828 57.427 58.200 0.092 0.000 0.837 409 S CB 2.310 65.597 63.200 0.145 0.000 1.138 409 S HN 0.156 nan 8.310 nan 0.000 0.478 410 R N 0.212 120.665 120.500 -0.078 0.000 2.127 410 R HA 0.006 4.363 4.340 0.030 0.000 0.238 410 R C 1.810 178.017 176.300 -0.155 0.000 1.134 410 R CA 1.997 57.942 56.100 -0.258 0.000 0.975 410 R CB -0.836 28.983 30.300 -0.802 0.000 0.865 410 R HN 0.765 nan 8.270 nan 0.000 0.447 411 I N -0.435 120.146 120.570 0.019 0.000 2.226 411 I HA -0.093 4.095 4.170 0.030 0.000 0.245 411 I C 2.273 178.532 176.117 0.237 0.000 1.100 411 I CA 1.731 63.178 61.300 0.246 0.000 1.374 411 I CB -1.835 36.395 38.000 0.382 0.000 1.057 411 I HN 0.365 nan 8.210 nan 0.000 0.413 412 G N 1.001 109.858 108.800 0.095 0.000 2.418 412 G HA2 -0.244 3.734 3.960 0.030 0.000 0.217 412 G HA3 -0.244 3.734 3.960 0.030 0.000 0.217 412 G C 1.260 176.024 174.900 -0.227 0.000 1.158 412 G CA 0.767 45.664 45.100 -0.338 0.000 0.771 412 G HN 0.303 nan 8.290 nan 0.000 0.545 413 D N 0.526 120.863 120.400 -0.106 0.000 2.149 413 D HA -0.128 4.530 4.640 0.030 0.000 0.194 413 D C 2.545 178.765 176.300 -0.134 0.000 1.001 413 D CA 0.802 54.745 54.000 -0.095 0.000 0.849 413 D CB -0.208 40.535 40.800 -0.094 0.000 0.939 413 D HN 0.361 nan 8.370 nan 0.000 0.449 414 L N -1.519 119.599 121.223 -0.175 0.000 2.102 414 L HA 0.012 4.369 4.340 0.030 0.000 0.202 414 L C 1.963 178.601 176.870 -0.387 0.000 1.076 414 L CA 0.655 55.302 54.840 -0.322 0.000 0.761 414 L CB -0.238 41.527 42.059 -0.490 0.000 0.921 414 L HN -0.058 nan 8.230 nan 0.000 0.444 415 F N -0.349 119.493 119.950 -0.181 0.000 2.717 415 F HA 0.109 4.653 4.527 0.028 0.000 0.295 415 F C 0.925 176.449 175.800 -0.460 0.000 1.117 415 F CA -0.487 57.398 58.000 -0.192 0.000 1.361 415 F CB 0.153 39.149 39.000 -0.007 0.000 1.112 415 F HN -0.199 nan 8.300 nan 0.000 0.594 416 V N -0.687 118.898 119.914 -0.547 0.000 2.546 416 V HA 0.892 5.029 4.120 0.030 0.000 0.284 416 V C 0.220 176.026 176.094 -0.479 0.000 1.050 416 V CA -0.312 61.547 62.300 -0.735 0.000 0.981 416 V CB 0.653 31.988 31.823 -0.813 0.000 0.990 416 V HN 0.119 nan 8.190 nan 0.000 0.474 417 G N 3.417 111.674 108.800 -0.905 0.000 3.105 417 G HA2 0.620 4.598 3.960 0.030 0.000 0.277 417 G HA3 0.620 4.598 3.960 0.030 0.000 0.277 417 G C -1.489 172.957 174.900 -0.757 0.000 1.375 417 G CA -0.778 43.725 45.100 -0.994 0.000 0.962 417 G HN 0.920 nan 8.290 nan 0.000 0.541 418 Q N -0.266 119.298 119.800 -0.394 0.000 2.285 418 Q HA 0.520 4.878 4.340 0.030 0.000 0.269 418 Q C -1.290 174.856 176.000 0.244 0.000 1.030 418 Q CA -0.535 55.264 55.803 -0.006 0.000 0.788 418 Q CB 2.074 30.674 28.738 -0.230 0.000 1.266 418 Q HN 0.435 nan 8.270 nan 0.000 0.438 419 L N 2.914 124.330 121.223 0.322 0.000 2.357 419 L HA 0.506 4.864 4.340 0.030 0.000 0.273 419 L C -0.118 176.856 176.870 0.174 0.000 1.080 419 L CA -0.403 54.528 54.840 0.153 0.000 0.803 419 L CB 1.250 43.291 42.059 -0.031 0.000 1.174 419 L HN 0.455 nan 8.230 nan 0.000 0.443 420 K N 1.652 122.107 120.400 0.091 0.000 2.206 420 K HA 0.378 4.716 4.320 0.030 0.000 0.264 420 K C -0.909 175.662 176.600 -0.047 0.000 0.967 420 K CA -0.316 55.866 56.287 -0.175 0.000 0.844 420 K CB 1.648 34.044 32.500 -0.174 0.000 1.099 420 K HN 0.495 nan 8.250 nan 0.000 0.441 421 S N 2.406 117.995 115.700 -0.186 0.000 2.474 421 S HA 0.336 4.824 4.470 0.030 0.000 0.321 421 S C -1.153 173.266 174.600 -0.302 0.000 1.080 421 S CA -0.578 57.481 58.200 -0.234 0.000 1.106 421 S CB 0.963 64.010 63.200 -0.255 0.000 0.984 421 S HN 0.554 nan 8.310 nan 0.000 0.464 422 S N 4.603 120.138 115.700 -0.276 0.000 2.438 422 S HA 0.508 4.996 4.470 0.030 0.000 0.316 422 S C -0.881 173.578 174.600 -0.235 0.000 1.084 422 S CA -0.550 57.504 58.200 -0.243 0.000 1.107 422 S CB 0.919 64.006 63.200 -0.189 0.000 0.981 422 S HN 0.701 nan 8.310 nan 0.000 0.466 423 L N 4.545 125.633 121.223 -0.225 0.000 2.318 423 L HA 0.501 4.859 4.340 0.030 0.000 0.277 423 L C -0.540 176.225 176.870 -0.175 0.000 1.008 423 L CA 0.191 54.918 54.840 -0.189 0.000 0.846 423 L CB 1.075 43.036 42.059 -0.162 0.000 1.220 423 L HN 0.513 nan 8.230 nan 0.000 0.423 424 T N 3.840 118.309 114.554 -0.143 0.000 2.758 424 T HA 0.201 4.569 4.350 0.030 0.000 0.285 424 T C -0.351 174.310 174.700 -0.065 0.000 0.981 424 T CA -0.264 61.765 62.100 -0.117 0.000 0.965 424 T CB 0.799 69.605 68.868 -0.103 0.000 0.927 424 T HN 0.712 nan 8.240 nan 0.000 0.448 425 C N 4.873 124.157 119.300 -0.027 0.000 2.629 425 C HA 0.249 4.726 4.460 0.030 0.000 0.410 425 C C 2.250 177.239 174.990 -0.001 0.000 1.339 425 C CA 0.089 59.109 59.018 0.002 0.000 1.810 425 C CB -0.972 26.796 27.740 0.047 0.000 2.549 425 C HN 1.082 nan 8.230 nan 0.000 0.589 426 T N 0.887 115.436 114.554 -0.009 0.000 3.085 426 T HA -0.050 4.317 4.350 0.030 0.000 0.263 426 T C 0.945 175.645 174.700 -0.000 0.000 1.127 426 T CA 1.543 63.638 62.100 -0.010 0.000 1.103 426 T CB -0.183 68.675 68.868 -0.016 0.000 0.921 426 T HN 0.771 nan 8.240 nan 0.000 0.510 427 D N 0.881 121.285 120.400 0.006 0.000 2.202 427 D HA 0.068 4.726 4.640 0.030 0.000 0.214 427 D C 2.300 178.611 176.300 0.017 0.000 0.967 427 D CA 1.179 55.185 54.000 0.009 0.000 0.871 427 D CB -0.166 40.639 40.800 0.008 0.000 1.020 427 D HN 0.665 nan 8.370 nan 0.000 0.474 428 C N -1.694 117.624 119.300 0.031 0.000 2.780 428 C HA 0.649 5.127 4.460 0.030 0.000 0.267 428 C C 1.909 176.935 174.990 0.061 0.000 1.266 428 C CA 0.377 59.421 59.018 0.043 0.000 1.709 428 C CB -0.034 27.735 27.740 0.048 0.000 1.975 428 C HN 0.405 nan 8.230 nan 0.000 0.582 429 G N -0.155 108.678 108.800 0.055 0.000 2.179 429 G HA2 -0.322 3.656 3.960 0.030 0.000 0.260 429 G HA3 -0.322 3.656 3.960 0.030 0.000 0.260 429 G C -0.128 174.817 174.900 0.075 0.000 0.977 429 G CA 0.446 45.573 45.100 0.045 0.000 0.641 429 G HN 0.883 nan 8.290 nan 0.000 0.533 430 Y N 0.887 121.179 120.300 -0.014 0.000 2.526 430 Y HA 0.437 5.003 4.550 0.027 0.000 0.330 430 Y C 0.791 176.677 175.900 -0.022 0.000 1.156 430 Y CA -0.605 57.488 58.100 -0.013 0.000 1.419 430 Y CB 0.607 39.062 38.460 -0.009 0.000 1.250 430 Y HN 0.455 nan 8.280 nan 0.000 0.540 431 C N 7.268 126.127 119.300 -0.735 0.000 2.239 431 C HA 0.520 4.998 4.460 0.030 0.000 0.323 431 C C -0.073 174.351 174.990 -0.943 0.000 1.205 431 C CA -0.526 58.119 59.018 -0.623 0.000 1.584 431 C CB -1.275 26.264 27.740 -0.336 0.000 2.201 431 C HN 0.864 nan 8.230 nan 0.000 0.475 432 S N 4.439 119.746 115.700 -0.654 0.000 2.465 432 S HA 0.614 5.102 4.470 0.030 0.000 0.279 432 S C 0.284 174.738 174.600 -0.242 0.000 1.201 432 S CA -0.180 57.800 58.200 -0.368 0.000 1.053 432 S CB 0.409 63.563 63.200 -0.077 0.000 0.953 432 S HN 0.962 nan 8.310 nan 0.000 0.488 433 T N 2.002 116.444 114.554 -0.187 0.000 2.823 433 T HA 0.721 5.089 4.350 0.030 0.000 0.279 433 T C -0.182 174.391 174.700 -0.213 0.000 0.998 433 T CA -0.737 61.214 62.100 -0.248 0.000 0.994 433 T CB 1.063 69.778 68.868 -0.255 0.000 0.960 433 T HN 0.808 nan 8.240 nan 0.000 0.448 434 V N -0.119 119.598 119.914 -0.329 0.000 2.962 434 V HA 0.876 5.013 4.120 0.030 0.000 0.313 434 V C -1.511 174.347 176.094 -0.393 0.000 1.099 434 V CA -1.490 60.697 62.300 -0.187 0.000 0.971 434 V CB 1.661 33.461 31.823 -0.038 0.000 1.028 434 V HN 0.846 nan 8.190 nan 0.000 0.430 435 F N 1.265 121.262 119.950 0.079 0.000 2.445 435 F HA 0.638 5.182 4.527 0.029 0.000 0.348 435 F C -0.247 175.615 175.800 0.103 0.000 1.125 435 F CA -0.376 57.682 58.000 0.097 0.000 0.983 435 F CB 1.633 40.690 39.000 0.095 0.000 1.198 435 F HN 0.500 nan 8.300 nan 0.000 0.436 436 D N 5.093 125.636 120.400 0.238 0.000 2.256 436 D HA 0.336 4.994 4.640 0.030 0.000 0.240 436 D C -2.505 173.899 176.300 0.174 0.000 1.062 436 D CA -1.769 52.336 54.000 0.174 0.000 0.832 436 D CB 1.768 42.670 40.800 0.169 0.000 1.135 436 D HN 0.109 nan 8.370 nan 0.000 0.484 437 P HA 0.221 nan 4.420 nan 0.000 0.269 437 P C -0.653 176.742 177.300 0.158 0.000 1.215 437 P CA -0.281 62.797 63.100 -0.036 0.000 0.780 437 P CB 0.336 31.638 31.700 -0.664 0.000 0.898 438 F N -1.346 118.627 119.950 0.040 0.000 2.613 438 F HA 0.605 5.149 4.527 0.029 0.000 0.310 438 F C -0.673 175.209 175.800 0.136 0.000 1.085 438 F CA -0.815 57.245 58.000 0.100 0.000 0.945 438 F CB 0.911 39.895 39.000 -0.026 0.000 1.298 438 F HN 0.225 nan 8.300 nan 0.000 0.455 439 W N 0.569 121.916 121.300 0.078 0.000 2.868 439 W HA 0.258 4.934 4.660 0.027 0.000 0.320 439 W C -0.666 175.918 176.519 0.109 0.000 1.076 439 W CA 0.236 57.594 57.345 0.021 0.000 1.576 439 W CB 0.436 29.859 29.460 -0.062 0.000 1.030 439 W HN 0.700 nan 8.180 nan 0.000 0.558 440 D N -0.976 119.653 120.400 0.381 0.000 2.639 440 D HA 0.427 5.085 4.640 0.030 0.000 0.271 440 D C -1.290 175.032 176.300 0.037 0.000 1.254 440 D CA -0.621 53.486 54.000 0.179 0.000 0.810 440 D CB 0.996 41.792 40.800 -0.007 0.000 1.351 440 D HN -0.207 nan 8.370 nan 0.000 0.427 441 L N 0.246 121.342 121.223 -0.212 0.000 2.356 441 L HA 0.568 4.926 4.340 0.030 0.000 0.277 441 L C -0.531 176.089 176.870 -0.416 0.000 0.996 441 L CA -0.839 53.676 54.840 -0.542 0.000 0.822 441 L CB 2.137 43.645 42.059 -0.920 0.000 1.256 441 L HN 0.302 nan 8.230 nan 0.000 0.413 442 S N 4.595 120.086 115.700 -0.348 0.000 2.422 442 S HA 0.594 5.082 4.470 0.030 0.000 0.308 442 S C -0.301 174.151 174.600 -0.247 0.000 1.097 442 S CA -0.531 57.568 58.200 -0.168 0.000 1.099 442 S CB 0.583 63.840 63.200 0.096 0.000 0.976 442 S HN 0.338 nan 8.310 nan 0.000 0.471 443 L N 4.866 125.925 121.223 -0.274 0.000 2.296 443 L HA 0.474 4.831 4.340 0.030 0.000 0.286 443 L C -2.470 174.340 176.870 -0.100 0.000 1.023 443 L CA -2.526 52.198 54.840 -0.194 0.000 0.812 443 L CB 1.062 42.969 42.059 -0.253 0.000 1.223 443 L HN 0.289 nan 8.230 nan 0.000 0.421 444 P HA 0.148 nan 4.420 nan 0.000 0.269 444 P C -0.568 176.711 177.300 -0.035 0.000 1.209 444 P CA 0.036 63.135 63.100 -0.002 0.000 0.776 444 P CB 0.645 32.375 31.700 0.049 0.000 0.876 445 I N 1.371 121.912 120.570 -0.048 0.000 2.331 445 I HA 0.335 4.523 4.170 0.030 0.000 0.292 445 I C 0.818 176.927 176.117 -0.013 0.000 0.998 445 I CA -0.832 60.440 61.300 -0.047 0.000 1.267 445 I CB 1.112 39.070 38.000 -0.070 0.000 1.386 445 I HN 0.338 nan 8.210 nan 0.000 0.476 446 A N 6.179 128.998 122.820 -0.002 0.000 2.483 446 A HA 0.141 4.479 4.320 0.030 0.000 0.238 446 A C 0.849 178.446 177.584 0.022 0.000 1.070 446 A CA 0.182 52.229 52.037 0.017 0.000 0.770 446 A CB 0.272 19.288 19.000 0.026 0.000 1.008 446 A HN 0.889 nan 8.150 nan 0.000 0.497 447 K N -0.106 120.311 120.400 0.029 0.000 2.440 447 K HA 0.177 4.515 4.320 0.030 0.000 0.207 447 K C 0.716 177.340 176.600 0.040 0.000 1.112 447 K CA 0.129 56.435 56.287 0.031 0.000 1.036 447 K CB 0.360 32.875 32.500 0.025 0.000 0.935 447 K HN 0.722 nan 8.250 nan 0.000 0.564 448 R N 0.045 120.572 120.500 0.045 0.000 2.662 448 R HA 0.197 4.554 4.340 0.030 0.000 0.396 448 R C 0.087 176.435 176.300 0.079 0.000 1.096 448 R CA -0.345 55.786 56.100 0.052 0.000 1.081 448 R CB 1.563 31.886 30.300 0.038 0.000 1.382 448 R HN -0.015 nan 8.270 nan 0.000 0.580 449 G N 0.451 109.305 108.800 0.090 0.000 2.432 449 G HA2 0.193 4.171 3.960 0.030 0.000 0.257 449 G HA3 0.193 4.171 3.960 0.030 0.000 0.257 449 G C -1.358 173.658 174.900 0.193 0.000 1.238 449 G CA 0.142 45.310 45.100 0.113 0.000 0.838 449 G HN 0.196 nan 8.290 nan 0.000 0.547 450 Y N 3.010 123.329 120.300 0.032 0.000 2.441 450 Y HA 0.460 5.027 4.550 0.029 0.000 0.334 450 Y C -1.705 174.215 175.900 0.033 0.000 1.061 450 Y CA -1.859 56.260 58.100 0.033 0.000 1.032 450 Y CB 2.515 40.990 38.460 0.026 0.000 1.266 450 Y HN 0.479 nan 8.280 nan 0.000 0.441 451 P HA 0.089 nan 4.420 nan 0.000 0.240 451 P C -1.069 176.120 177.300 -0.185 0.000 1.190 451 P CA 0.800 63.467 63.100 -0.721 0.000 0.781 451 P CB 0.695 32.048 31.700 -0.578 0.000 0.931 452 E N -1.908 118.262 120.200 -0.050 0.000 2.454 452 E HA 0.444 4.812 4.350 0.030 0.000 0.279 452 E C -1.460 175.173 176.600 0.055 0.000 1.029 452 E CA -1.156 55.275 56.400 0.053 0.000 0.831 452 E CB 1.293 31.051 29.700 0.097 0.000 1.405 452 E HN -0.327 nan 8.360 nan 0.000 0.463 453 V N 1.632 121.580 119.914 0.058 0.000 2.432 453 V HA 0.365 4.503 4.120 0.030 0.000 0.275 453 V C 0.287 176.360 176.094 -0.035 0.000 1.043 453 V CA 0.146 62.456 62.300 0.017 0.000 0.925 453 V CB 0.814 32.644 31.823 0.011 0.000 0.985 453 V HN 0.816 nan 8.190 nan 0.000 0.466 454 T N 2.190 116.736 114.554 -0.013 0.000 2.950 454 T HA 0.468 4.836 4.350 0.030 0.000 0.288 454 T C 0.788 175.486 174.700 -0.003 0.000 1.035 454 T CA -0.658 61.431 62.100 -0.017 0.000 1.028 454 T CB 1.602 70.482 68.868 0.019 0.000 1.109 454 T HN 0.286 nan 8.240 nan 0.000 0.514 455 L N 1.111 122.347 121.223 0.023 0.000 2.079 455 L HA -0.025 4.332 4.340 0.030 0.000 0.210 455 L C 2.362 179.240 176.870 0.013 0.000 1.081 455 L CA 1.828 56.683 54.840 0.024 0.000 0.752 455 L CB -0.947 41.164 42.059 0.087 0.000 0.896 455 L HN 0.694 nan 8.230 nan 0.000 0.433 456 M N -0.857 118.783 119.600 0.067 0.000 2.159 456 M HA -0.197 4.301 4.480 0.030 0.000 0.263 456 M C 1.888 178.270 176.300 0.138 0.000 1.063 456 M CA 1.426 56.815 55.300 0.148 0.000 1.110 456 M CB -1.342 31.363 32.600 0.176 0.000 1.374 456 M HN 0.293 nan 8.290 nan 0.000 0.411 457 D N 0.059 120.507 120.400 0.081 0.000 2.123 457 D HA -0.130 4.528 4.640 0.030 0.000 0.196 457 D C 2.165 178.491 176.300 0.042 0.000 0.992 457 D CA 1.223 55.264 54.000 0.068 0.000 0.833 457 D CB -0.330 40.498 40.800 0.047 0.000 0.954 457 D HN 0.377 nan 8.370 nan 0.000 0.455 458 C N 0.637 119.937 119.300 0.001 0.000 2.466 458 C HA -0.019 4.458 4.460 0.030 0.000 0.278 458 C C 2.759 177.710 174.990 -0.066 0.000 1.288 458 C CA 0.181 59.178 59.018 -0.034 0.000 1.722 458 C CB -0.630 27.068 27.740 -0.071 0.000 2.017 458 C HN 0.358 nan 8.230 nan 0.000 0.488 459 M N 0.668 120.178 119.600 -0.151 0.000 2.149 459 M HA -0.125 4.373 4.480 0.030 0.000 0.261 459 M C 2.291 178.446 176.300 -0.242 0.000 1.064 459 M CA 1.572 56.644 55.300 -0.381 0.000 1.102 459 M CB -1.138 30.992 32.600 -0.783 0.000 1.369 459 M HN 0.437 nan 8.290 nan 0.000 0.408 460 R N -0.042 120.482 120.500 0.041 0.000 2.096 460 R HA -0.059 4.299 4.340 0.030 0.000 0.235 460 R C 2.275 178.646 176.300 0.117 0.000 1.127 460 R CA 1.010 57.236 56.100 0.211 0.000 0.968 460 R CB -0.384 30.057 30.300 0.235 0.000 0.861 460 R HN 0.351 nan 8.270 nan 0.000 0.440 461 L N -0.363 120.908 121.223 0.079 0.000 2.083 461 L HA -0.194 4.164 4.340 0.030 0.000 0.209 461 L C 2.245 179.167 176.870 0.088 0.000 1.083 461 L CA 1.080 55.961 54.840 0.068 0.000 0.752 461 L CB -0.317 41.774 42.059 0.054 0.000 0.899 461 L HN 0.160 nan 8.230 nan 0.000 0.433 462 F N 0.997 120.913 119.950 -0.057 0.000 2.146 462 F HA -0.206 4.338 4.527 0.029 0.000 0.298 462 F C 2.545 178.379 175.800 0.057 0.000 1.096 462 F CA 1.852 59.827 58.000 -0.042 0.000 1.275 462 F CB -0.189 38.706 39.000 -0.175 0.000 1.008 462 F HN 0.069 nan 8.300 nan 0.000 0.480 463 T N -1.525 113.061 114.554 0.052 0.000 3.086 463 T HA 0.119 4.487 4.350 0.030 0.000 0.250 463 T C 0.635 175.366 174.700 0.052 0.000 1.074 463 T CA -0.506 61.633 62.100 0.066 0.000 0.988 463 T CB -0.666 68.338 68.868 0.227 0.000 0.988 463 T HN 0.315 nan 8.240 nan 0.000 0.530 464 K N 1.238 121.652 120.400 0.023 0.000 2.187 464 K HA 0.244 4.581 4.320 0.030 0.000 0.247 464 K C -0.777 175.791 176.600 -0.052 0.000 1.019 464 K CA -0.575 55.718 56.287 0.009 0.000 0.893 464 K CB 0.318 32.826 32.500 0.014 0.000 1.025 464 K HN -0.038 nan 8.250 nan 0.000 0.500 465 E N 1.465 121.637 120.200 -0.046 0.000 2.328 465 E HA 0.047 4.415 4.350 0.030 0.000 0.265 465 E C -1.156 175.394 176.600 -0.083 0.000 1.057 465 E CA 0.250 56.605 56.400 -0.074 0.000 0.916 465 E CB 0.348 30.016 29.700 -0.053 0.000 0.993 465 E HN 0.318 nan 8.360 nan 0.000 0.446 466 D N 2.396 122.723 120.400 -0.122 0.000 2.274 466 D HA 0.153 4.810 4.640 0.030 0.000 0.239 466 D C -0.566 175.674 176.300 -0.099 0.000 1.104 466 D CA -0.484 53.447 54.000 -0.114 0.000 0.840 466 D CB 1.324 42.028 40.800 -0.159 0.000 1.100 466 D HN 0.071 nan 8.370 nan 0.000 0.477 467 V N 3.399 123.271 119.914 -0.070 0.000 2.455 467 V HA 0.149 4.286 4.120 0.030 0.000 0.273 467 V C 0.055 176.114 176.094 -0.058 0.000 1.045 467 V CA -0.496 61.769 62.300 -0.059 0.000 0.976 467 V CB 0.685 32.483 31.823 -0.042 0.000 0.993 467 V HN 0.291 nan 8.190 nan 0.000 0.475 468 L N 5.726 126.913 121.223 -0.060 0.000 2.313 468 L HA 0.629 4.987 4.340 0.030 0.000 0.273 468 L C -0.199 176.647 176.870 -0.039 0.000 1.028 468 L CA 0.422 55.230 54.840 -0.054 0.000 0.871 468 L CB 0.821 42.840 42.059 -0.066 0.000 1.242 468 L HN 0.610 nan 8.230 nan 0.000 0.434 469 D N 0.597 120.978 120.400 -0.031 0.000 2.652 469 D HA 0.703 5.361 4.640 0.030 0.000 0.285 469 D C 0.667 176.955 176.300 -0.019 0.000 1.173 469 D CA 0.599 54.584 54.000 -0.024 0.000 0.981 469 D CB 2.296 43.083 40.800 -0.022 0.000 1.440 469 D HN 0.465 nan 8.370 nan 0.000 0.485 470 G N 0.946 109.737 108.800 -0.015 0.000 2.622 470 G HA2 -0.325 3.652 3.960 0.030 0.000 0.307 470 G HA3 -0.325 3.652 3.960 0.030 0.000 0.307 470 G C 0.670 175.563 174.900 -0.012 0.000 1.226 470 G CA 0.776 45.868 45.100 -0.012 0.000 0.997 470 G HN 0.600 nan 8.290 nan 0.000 0.551 471 D N 1.780 122.173 120.400 -0.012 0.000 2.348 471 D HA 0.054 4.712 4.640 0.030 0.000 0.216 471 D C 1.897 178.189 176.300 -0.014 0.000 0.970 471 D CA 1.174 55.167 54.000 -0.011 0.000 0.889 471 D CB 0.030 40.825 40.800 -0.009 0.000 0.912 471 D HN 0.511 nan 8.370 nan 0.000 0.524 472 E N 0.396 120.586 120.200 -0.018 0.000 2.476 472 E HA 0.066 4.434 4.350 0.030 0.000 0.196 472 E C 0.247 176.831 176.600 -0.026 0.000 1.029 472 E CA -0.127 56.260 56.400 -0.023 0.000 0.896 472 E CB 0.244 29.927 29.700 -0.029 0.000 1.012 472 E HN 0.231 nan 8.360 nan 0.000 0.475 473 K N 2.757 123.144 120.400 -0.022 0.000 2.453 473 K HA 0.049 4.387 4.320 0.030 0.000 0.280 473 K C -2.314 174.274 176.600 -0.020 0.000 1.045 473 K CA -0.968 55.306 56.287 -0.021 0.000 1.059 473 K CB 0.117 32.608 32.500 -0.015 0.000 0.901 473 K HN -0.064 nan 8.250 nan 0.000 0.475 474 P HA 0.064 nan 4.420 nan 0.000 0.274 474 P C -0.726 176.569 177.300 -0.009 0.000 1.246 474 P CA -0.450 62.639 63.100 -0.019 0.000 0.795 474 P CB 0.615 32.298 31.700 -0.027 0.000 1.006 475 T N 0.825 115.377 114.554 -0.004 0.000 2.749 475 T HA 0.163 4.531 4.350 0.030 0.000 0.295 475 T C 0.009 174.716 174.700 0.012 0.000 0.936 475 T CA -0.052 62.050 62.100 0.003 0.000 1.060 475 T CB -0.310 68.559 68.868 0.003 0.000 0.904 475 T HN 0.416 nan 8.240 nan 0.000 0.500 476 C N 5.402 124.711 119.300 0.016 0.000 2.373 476 C HA 0.267 4.745 4.460 0.030 0.000 0.354 476 C C 2.345 177.348 174.990 0.022 0.000 1.249 476 C CA -0.919 58.118 59.018 0.032 0.000 1.784 476 C CB -2.010 25.752 27.740 0.037 0.000 2.408 476 C HN 1.156 nan 8.230 nan 0.000 0.542 477 C N 5.923 125.237 119.300 0.025 0.000 2.432 477 C HA 0.028 4.506 4.460 0.030 0.000 0.282 477 C C 2.459 177.432 174.990 -0.027 0.000 1.388 477 C CA 0.481 59.498 59.018 -0.001 0.000 1.777 477 C CB -1.114 26.626 27.740 -0.000 0.000 1.882 477 C HN 0.928 nan 8.230 nan 0.000 0.520 478 R N 0.643 121.123 120.500 -0.034 0.000 2.062 478 R HA 0.039 4.397 4.340 0.030 0.000 0.226 478 R C 2.126 178.409 176.300 -0.027 0.000 1.125 478 R CA 1.565 57.628 56.100 -0.061 0.000 0.966 478 R CB -1.465 28.783 30.300 -0.087 0.000 0.861 478 R HN 0.590 nan 8.270 nan 0.000 0.433 479 C N 0.265 119.562 119.300 -0.005 0.000 2.481 479 C HA 0.193 4.671 4.460 0.030 0.000 0.275 479 C C 0.733 175.721 174.990 -0.004 0.000 1.419 479 C CA -0.343 58.674 59.018 -0.002 0.000 1.773 479 C CB -0.859 26.886 27.740 0.007 0.000 1.862 479 C HN 0.541 nan 8.230 nan 0.000 0.530 480 R N 0.045 120.542 120.500 -0.005 0.000 3.336 480 R HA -0.129 4.229 4.340 0.030 0.000 0.260 480 R C 0.144 176.443 176.300 -0.002 0.000 1.032 480 R CA 0.408 56.505 56.100 -0.005 0.000 0.693 480 R CB -1.971 28.325 30.300 -0.008 0.000 1.134 480 R HN 0.730 nan 8.270 nan 0.000 0.433 481 G N -0.488 108.312 108.800 0.000 0.000 2.451 481 G HA2 0.341 4.319 3.960 0.030 0.000 0.292 481 G HA3 0.341 4.319 3.960 0.030 0.000 0.292 481 G C -1.272 173.628 174.900 0.001 0.000 1.427 481 G CA -1.223 43.877 45.100 -0.000 0.000 0.792 481 G HN 0.094 nan 8.290 nan 0.000 0.498 482 R N 0.776 121.275 120.500 -0.001 0.000 2.347 482 R HA 0.440 4.798 4.340 0.030 0.000 0.304 482 R C -0.425 175.873 176.300 -0.004 0.000 1.072 482 R CA -0.090 56.008 56.100 -0.003 0.000 0.980 482 R CB 0.746 31.043 30.300 -0.005 0.000 0.986 482 R HN 0.230 nan 8.270 nan 0.000 0.448 483 K N 2.408 122.805 120.400 -0.005 0.000 2.477 483 K HA 0.237 4.575 4.320 0.030 0.000 0.255 483 K C -0.535 176.058 176.600 -0.012 0.000 0.952 483 K CA -1.059 55.224 56.287 -0.006 0.000 0.826 483 K CB 2.364 34.865 32.500 0.000 0.000 1.331 483 K HN 0.473 nan 8.250 nan 0.000 0.437 484 R N 1.373 121.865 120.500 -0.014 0.000 2.458 484 R HA 0.098 4.456 4.340 0.030 0.000 0.303 484 R C -0.883 175.402 176.300 -0.026 0.000 1.013 484 R CA 0.336 56.424 56.100 -0.021 0.000 1.026 484 R CB -0.098 30.191 30.300 -0.019 0.000 0.948 484 R HN 0.557 nan 8.270 nan 0.000 0.417 485 C N 5.360 124.638 119.300 -0.038 0.000 2.779 485 C HA 0.593 5.071 4.460 0.030 0.000 0.314 485 C C -0.608 174.342 174.990 -0.067 0.000 1.231 485 C CA -0.945 58.043 59.018 -0.050 0.000 1.652 485 C CB 1.621 29.328 27.740 -0.055 0.000 2.198 485 C HN 0.661 nan 8.230 nan 0.000 0.483 486 I N 2.496 123.018 120.570 -0.080 0.000 2.378 486 I HA 0.466 4.654 4.170 0.030 0.000 0.291 486 I C -0.046 175.990 176.117 -0.136 0.000 0.992 486 I CA -0.265 60.977 61.300 -0.097 0.000 1.154 486 I CB 1.142 39.093 38.000 -0.081 0.000 1.315 486 I HN 0.643 nan 8.210 nan 0.000 0.448 487 K N 6.209 126.507 120.400 -0.170 0.000 2.292 487 K HA 0.518 4.856 4.320 0.030 0.000 0.257 487 K C -0.982 175.445 176.600 -0.288 0.000 0.940 487 K CA -0.653 55.484 56.287 -0.250 0.000 0.811 487 K CB 1.978 34.303 32.500 -0.293 0.000 1.120 487 K HN 0.643 nan 8.250 nan 0.000 0.428 488 K N 4.383 124.595 120.400 -0.314 0.000 2.535 488 K HA 0.291 4.629 4.320 0.030 0.000 0.250 488 K C -1.481 174.953 176.600 -0.277 0.000 0.948 488 K CA -0.663 55.465 56.287 -0.264 0.000 0.796 488 K CB 0.822 33.241 32.500 -0.136 0.000 1.216 488 K HN 0.285 nan 8.250 nan 0.000 0.432 489 F N 1.860 121.681 119.950 -0.215 0.000 2.384 489 F HA 0.331 4.875 4.527 0.028 0.000 0.338 489 F C 0.745 176.484 175.800 -0.102 0.000 1.103 489 F CA 0.065 57.936 58.000 -0.216 0.000 1.157 489 F CB 1.645 40.410 39.000 -0.391 0.000 1.167 489 F HN 0.549 nan 8.300 nan 0.000 0.529 490 S N 2.402 118.205 115.700 0.172 0.000 2.627 490 S HA 0.747 5.234 4.470 0.030 0.000 0.283 490 S C -0.928 173.705 174.600 0.055 0.000 1.127 490 S CA -0.993 57.281 58.200 0.123 0.000 0.863 490 S CB 1.569 64.827 63.200 0.097 0.000 1.121 490 S HN 0.394 nan 8.310 nan 0.000 0.479 491 I N 2.181 122.746 120.570 -0.007 0.000 2.297 491 I HA 0.298 4.486 4.170 0.030 0.000 0.291 491 I C 1.150 177.167 176.117 -0.167 0.000 1.033 491 I CA -0.380 60.795 61.300 -0.208 0.000 1.253 491 I CB 1.519 39.140 38.000 -0.631 0.000 1.396 491 I HN 0.780 nan 8.210 nan 0.000 0.476 492 Q N 5.707 125.470 119.800 -0.062 0.000 2.163 492 Q HA 0.159 4.517 4.340 0.030 0.000 0.198 492 Q C -0.045 175.880 176.000 -0.126 0.000 0.954 492 Q CA 1.409 57.211 55.803 -0.001 0.000 0.851 492 Q CB 0.483 29.316 28.738 0.157 0.000 0.928 492 Q HN 0.498 nan 8.270 nan 0.000 0.459 493 R N -0.471 119.874 120.500 -0.258 0.000 2.538 493 R HA 0.348 4.706 4.340 0.030 0.000 0.292 493 R C -1.378 174.753 176.300 -0.282 0.000 1.008 493 R CA -0.557 55.352 56.100 -0.317 0.000 0.896 493 R CB 1.311 31.190 30.300 -0.701 0.000 1.187 493 R HN -0.021 nan 8.270 nan 0.000 0.440 494 F N 3.747 123.670 119.950 -0.044 0.000 2.385 494 F HA 0.371 4.916 4.527 0.031 0.000 0.336 494 F C -1.343 174.457 175.800 0.000 0.000 1.100 494 F CA -1.804 56.246 58.000 0.084 0.000 1.116 494 F CB 0.777 39.877 39.000 0.168 0.000 1.166 494 F HN 0.274 nan 8.300 nan 0.000 0.511 495 P HA 0.219 nan 4.420 nan 0.000 0.278 495 P C -0.262 177.152 177.300 0.191 0.000 1.258 495 P CA -0.544 62.593 63.100 0.062 0.000 0.811 495 P CB 1.401 33.076 31.700 -0.041 0.000 1.063 496 K N 0.064 120.495 120.400 0.051 0.000 2.097 496 K HA 0.050 4.388 4.320 0.030 0.000 0.205 496 K C 0.608 177.290 176.600 0.137 0.000 1.050 496 K CA 1.072 57.388 56.287 0.048 0.000 0.938 496 K CB -0.022 32.439 32.500 -0.065 0.000 0.718 496 K HN 0.409 nan 8.250 nan 0.000 0.442 497 I N 1.841 122.432 120.570 0.035 0.000 2.418 497 I HA 0.182 4.370 4.170 0.030 0.000 0.287 497 I C -0.900 175.308 176.117 0.152 0.000 1.008 497 I CA -1.056 60.293 61.300 0.083 0.000 1.104 497 I CB 1.450 39.276 38.000 -0.289 0.000 1.264 497 I HN -0.057 nan 8.210 nan 0.000 0.438 498 L N 8.496 129.816 121.223 0.163 0.000 2.276 498 L HA 0.495 4.853 4.340 0.030 0.000 0.286 498 L C -0.631 176.258 176.870 0.032 0.000 1.024 498 L CA -0.300 54.547 54.840 0.012 0.000 0.826 498 L CB 1.392 43.185 42.059 -0.444 0.000 1.211 498 L HN 0.283 nan 8.230 nan 0.000 0.422 499 V N 6.875 126.798 119.914 0.014 0.000 2.370 499 V HA 0.399 4.537 4.120 0.030 0.000 0.279 499 V C 0.053 176.017 176.094 -0.216 0.000 1.029 499 V CA -0.456 61.710 62.300 -0.222 0.000 0.870 499 V CB 1.240 32.899 31.823 -0.273 0.000 0.984 499 V HN 0.570 nan 8.190 nan 0.000 0.451 500 L N 5.264 126.335 121.223 -0.253 0.000 2.313 500 L HA 0.544 4.902 4.340 0.030 0.000 0.283 500 L C -0.125 176.613 176.870 -0.220 0.000 1.013 500 L CA -0.432 54.270 54.840 -0.230 0.000 0.816 500 L CB 1.314 43.260 42.059 -0.189 0.000 1.236 500 L HN 0.675 nan 8.230 nan 0.000 0.419 501 H N 5.175 124.050 119.070 -0.325 0.000 2.551 501 H HA 0.435 5.008 4.556 0.029 0.000 0.321 501 H C -1.184 173.991 175.328 -0.254 0.000 1.028 501 H CA -0.875 54.967 56.048 -0.343 0.000 1.215 501 H CB 1.288 30.869 29.762 -0.303 0.000 1.414 501 H HN 0.509 nan 8.280 nan 0.000 0.480 502 L N 5.770 126.773 121.223 -0.367 0.000 2.290 502 L HA 0.207 4.565 4.340 0.030 0.000 0.284 502 L C 0.570 177.162 176.870 -0.463 0.000 1.078 502 L CA -0.433 54.220 54.840 -0.312 0.000 0.815 502 L CB 0.998 42.972 42.059 -0.142 0.000 1.162 502 L HN 0.533 nan 8.230 nan 0.000 0.435 503 K N 4.780 124.901 120.400 -0.465 0.000 2.121 503 K HA 0.125 4.463 4.320 0.030 0.000 0.235 503 K C 0.178 176.232 176.600 -0.910 0.000 1.200 503 K CA -0.026 55.870 56.287 -0.652 0.000 1.115 503 K CB -0.024 32.382 32.500 -0.158 0.000 1.474 503 K HN 0.436 nan 8.250 nan 0.000 0.295 504 R N 2.454 122.229 120.500 -1.207 0.000 4.609 504 R HA 0.102 4.459 4.340 0.030 0.000 0.235 504 R C -0.848 175.032 176.300 -0.700 0.000 1.836 504 R CA 0.061 55.720 56.100 -0.735 0.000 1.564 504 R CB -0.413 29.620 30.300 -0.445 0.000 1.382 504 R HN 0.243 nan 8.270 nan 0.000 0.776 505 F N -1.829 118.111 119.950 -0.017 0.000 2.574 505 F HA 0.314 4.859 4.527 0.029 0.000 0.313 505 F C 0.304 176.102 175.800 -0.003 0.000 1.130 505 F CA -1.688 56.303 58.000 -0.015 0.000 0.936 505 F CB 0.677 39.672 39.000 -0.008 0.000 1.219 505 F HN -0.130 nan 8.300 nan 0.000 0.445 506 S N 0.721 116.525 115.700 0.174 0.000 2.600 506 S HA 0.199 4.686 4.470 0.030 0.000 0.265 506 S C 0.604 175.272 174.600 0.113 0.000 1.325 506 S CA -0.182 58.083 58.200 0.109 0.000 1.002 506 S CB 1.026 64.267 63.200 0.069 0.000 0.921 506 S HN 0.845 nan 8.310 nan 0.000 0.554 507 E N 0.939 121.187 120.200 0.078 0.000 2.403 507 E HA 0.080 4.448 4.350 0.030 0.000 0.188 507 E C 0.236 176.860 176.600 0.040 0.000 1.056 507 E CA -0.178 56.258 56.400 0.061 0.000 0.892 507 E CB -0.312 29.420 29.700 0.053 0.000 1.049 507 E HN 0.475 nan 8.360 nan 0.000 0.465 508 S N 1.069 116.793 115.700 0.039 0.000 2.563 508 S HA -0.011 4.477 4.470 0.030 0.000 0.294 508 S C 0.851 175.463 174.600 0.020 0.000 1.279 508 S CA -0.168 58.048 58.200 0.027 0.000 1.069 508 S CB 0.428 63.645 63.200 0.028 0.000 0.828 508 S HN 0.364 nan 8.310 nan 0.000 0.497 509 R N 3.627 124.136 120.500 0.014 0.000 2.310 509 R HA 0.178 4.536 4.340 0.030 0.000 0.202 509 R C 0.848 177.152 176.300 0.007 0.000 0.933 509 R CA 0.234 56.339 56.100 0.009 0.000 1.054 509 R CB 0.019 30.324 30.300 0.007 0.000 0.985 509 R HN 0.580 nan 8.270 nan 0.000 0.489 510 I N -0.739 119.837 120.570 0.009 0.000 3.534 510 I HA 0.126 4.313 4.170 0.030 0.000 0.251 510 I C 0.549 176.672 176.117 0.009 0.000 1.136 510 I CA 0.348 61.653 61.300 0.008 0.000 1.475 510 I CB -0.061 37.944 38.000 0.009 0.000 1.526 510 I HN -0.081 nan 8.210 nan 0.000 0.454 511 R N 0.939 121.447 120.500 0.013 0.000 2.500 511 R HA 0.372 4.729 4.340 0.030 0.000 0.299 511 R C -0.966 175.348 176.300 0.024 0.000 1.038 511 R CA -0.173 55.936 56.100 0.016 0.000 0.903 511 R CB 1.325 31.634 30.300 0.016 0.000 1.177 511 R HN 0.060 nan 8.270 nan 0.000 0.455 512 T N 1.750 116.320 114.554 0.026 0.000 2.928 512 T HA 0.054 4.422 4.350 0.030 0.000 0.305 512 T C 0.089 174.820 174.700 0.051 0.000 1.035 512 T CA 0.376 62.503 62.100 0.045 0.000 1.145 512 T CB 1.152 70.047 68.868 0.045 0.000 0.963 512 T HN 0.416 nan 8.240 nan 0.000 0.545 513 S N 1.324 117.061 115.700 0.062 0.000 2.532 513 S HA 0.444 4.932 4.470 0.030 0.000 0.301 513 S C -0.369 174.269 174.600 0.064 0.000 1.083 513 S CA -1.042 57.190 58.200 0.053 0.000 1.025 513 S CB 0.977 64.201 63.200 0.040 0.000 1.056 513 S HN 0.696 nan 8.310 nan 0.000 0.494 514 K N 3.800 124.226 120.400 0.045 0.000 2.368 514 K HA 0.291 4.628 4.320 0.030 0.000 0.282 514 K C -0.836 175.760 176.600 -0.005 0.000 1.035 514 K CA -0.261 56.034 56.287 0.014 0.000 0.973 514 K CB 0.226 32.728 32.500 0.003 0.000 0.957 514 K HN 0.614 nan 8.250 nan 0.000 0.474 515 L N 4.983 126.177 121.223 -0.048 0.000 2.278 515 L HA 0.153 4.510 4.340 0.030 0.000 0.287 515 L C 1.186 178.035 176.870 -0.035 0.000 1.072 515 L CA -0.418 54.397 54.840 -0.041 0.000 0.819 515 L CB 1.035 43.052 42.059 -0.069 0.000 1.176 515 L HN 0.846 nan 8.230 nan 0.000 0.435 516 T N -2.620 111.938 114.554 0.007 0.000 3.145 516 T HA 0.047 4.415 4.350 0.030 0.000 0.255 516 T C 0.743 175.486 174.700 0.071 0.000 1.039 516 T CA -0.427 61.694 62.100 0.035 0.000 0.928 516 T CB -0.353 68.541 68.868 0.043 0.000 1.029 516 T HN 0.459 nan 8.240 nan 0.000 0.554 517 T N 3.495 118.083 114.554 0.057 0.000 2.891 517 T HA 0.118 4.486 4.350 0.030 0.000 0.296 517 T C -0.266 174.517 174.700 0.139 0.000 1.025 517 T CA -0.283 61.870 62.100 0.088 0.000 1.149 517 T CB -0.271 68.625 68.868 0.046 0.000 1.007 517 T HN 0.380 nan 8.240 nan 0.000 0.528 518 F N 5.009 124.985 119.950 0.044 0.000 2.541 518 F HA 0.332 4.877 4.527 0.030 0.000 0.378 518 F C -0.220 175.624 175.800 0.073 0.000 1.068 518 F CA -0.681 57.355 58.000 0.060 0.000 1.199 518 F CB 0.255 39.278 39.000 0.038 0.000 1.091 518 F HN 0.247 nan 8.300 nan 0.000 0.555 519 V N 6.786 126.357 119.914 -0.572 0.000 2.357 519 V HA 0.176 4.314 4.120 0.030 0.000 0.284 519 V C -0.148 175.471 176.094 -0.792 0.000 1.018 519 V CA -1.037 60.981 62.300 -0.470 0.000 0.841 519 V CB 1.163 32.904 31.823 -0.137 0.000 0.991 519 V HN 0.688 nan 8.190 nan 0.000 0.437 520 N N 5.415 123.672 118.700 -0.737 0.000 2.405 520 N HA 0.292 5.049 4.740 0.030 0.000 0.260 520 N C -0.835 174.596 175.510 -0.131 0.000 1.152 520 N CA -0.181 52.552 53.050 -0.528 0.000 0.948 520 N CB 0.299 38.690 38.487 -0.160 0.000 1.111 520 N HN 0.513 nan 8.380 nan 0.000 0.485 521 F N 2.770 122.667 119.950 -0.088 0.000 2.508 521 F HA 0.760 5.305 4.527 0.030 0.000 0.325 521 F C -2.511 173.368 175.800 0.131 0.000 1.090 521 F CA -2.848 55.184 58.000 0.053 0.000 0.945 521 F CB 1.039 40.105 39.000 0.110 0.000 1.156 521 F HN 0.226 nan 8.300 nan 0.000 0.463 522 P HA 0.241 nan 4.420 nan 0.000 0.282 522 P C 0.281 177.811 177.300 0.384 0.000 1.249 522 P CA -0.442 62.810 63.100 0.253 0.000 0.806 522 P CB 2.141 33.983 31.700 0.237 0.000 0.984 523 L N 0.863 122.232 121.223 0.244 0.000 2.156 523 L HA 0.042 4.400 4.340 0.030 0.000 0.208 523 L C 1.414 178.501 176.870 0.361 0.000 1.095 523 L CA 1.348 56.364 54.840 0.295 0.000 0.770 523 L CB -0.291 41.884 42.059 0.193 0.000 0.914 523 L HN 0.410 nan 8.230 nan 0.000 0.439 524 R N -0.768 119.909 120.500 0.296 0.000 2.808 524 R HA 0.217 4.574 4.340 0.030 0.000 0.272 524 R C -0.954 175.483 176.300 0.228 0.000 0.995 524 R CA -0.865 55.397 56.100 0.269 0.000 0.917 524 R CB 1.670 32.089 30.300 0.198 0.000 1.217 524 R HN -0.015 nan 8.270 nan 0.000 0.471 525 D N 1.279 121.802 120.400 0.205 0.000 2.716 525 D HA -0.176 4.481 4.640 0.030 0.000 0.239 525 D C -0.579 175.809 176.300 0.146 0.000 1.125 525 D CA 0.570 54.659 54.000 0.148 0.000 0.681 525 D CB -0.806 40.058 40.800 0.107 0.000 1.070 525 D HN 0.164 nan 8.370 nan 0.000 0.432 526 L N 1.486 122.814 121.223 0.175 0.000 2.515 526 L HA 0.196 4.554 4.340 0.030 0.000 0.281 526 L C 0.025 176.977 176.870 0.137 0.000 1.131 526 L CA 0.303 55.201 54.840 0.097 0.000 0.905 526 L CB 0.550 42.531 42.059 -0.130 0.000 1.246 526 L HN -0.051 nan 8.230 nan 0.000 0.463 527 D N 5.026 125.496 120.400 0.117 0.000 2.373 527 D HA 0.185 4.842 4.640 0.030 0.000 0.227 527 D C 0.246 176.621 176.300 0.124 0.000 1.091 527 D CA -0.191 53.877 54.000 0.113 0.000 0.840 527 D CB 0.990 41.826 40.800 0.060 0.000 1.060 527 D HN 0.619 nan 8.370 nan 0.000 0.502 528 L N 4.320 125.658 121.223 0.193 0.000 2.791 528 L HA 0.251 4.609 4.340 0.030 0.000 0.239 528 L C 2.233 179.193 176.870 0.151 0.000 1.203 528 L CA -0.339 54.699 54.840 0.330 0.000 1.002 528 L CB 0.017 42.422 42.059 0.577 0.000 1.295 528 L HN 0.334 nan 8.230 nan 0.000 0.504 529 R N 1.970 122.351 120.500 -0.198 0.000 2.113 529 R HA -0.252 4.106 4.340 0.030 0.000 0.244 529 R C 1.975 178.100 176.300 -0.292 0.000 1.142 529 R CA 2.512 58.286 56.100 -0.543 0.000 0.953 529 R CB -0.055 29.715 30.300 -0.884 0.000 0.860 529 R HN 0.649 nan 8.270 nan 0.000 0.438 530 E N -0.841 119.092 120.200 -0.446 0.000 2.418 530 E HA -0.148 4.220 4.350 0.030 0.000 0.197 530 E C 0.857 177.171 176.600 -0.477 0.000 1.026 530 E CA 0.823 56.909 56.400 -0.524 0.000 0.862 530 E CB -0.061 29.244 29.700 -0.658 0.000 0.799 530 E HN 0.427 nan 8.360 nan 0.000 0.518 531 F N 1.212 121.226 119.950 0.107 0.000 2.721 531 F HA 0.401 4.945 4.527 0.029 0.000 0.301 531 F C 1.181 177.083 175.800 0.169 0.000 1.096 531 F CA -0.422 57.657 58.000 0.132 0.000 1.308 531 F CB 0.008 39.093 39.000 0.141 0.000 1.086 531 F HN -0.003 nan 8.300 nan 0.000 0.587 532 A N 0.359 123.402 122.820 0.372 0.000 2.445 532 A HA 0.391 4.729 4.320 0.030 0.000 0.242 532 A C 0.854 178.555 177.584 0.196 0.000 1.075 532 A CA -0.268 51.991 52.037 0.371 0.000 0.777 532 A CB -0.051 19.226 19.000 0.461 0.000 1.013 532 A HN 0.157 nan 8.150 nan 0.000 0.493 533 S N 0.839 116.633 115.700 0.156 0.000 2.569 533 S HA 0.050 4.538 4.470 0.030 0.000 0.274 533 S C 0.361 175.021 174.600 0.100 0.000 1.353 533 S CA -0.113 58.155 58.200 0.113 0.000 1.023 533 S CB 0.123 63.393 63.200 0.118 0.000 0.876 533 S HN 0.709 nan 8.310 nan 0.000 0.540 534 E N 2.136 122.378 120.200 0.070 0.000 2.529 534 E HA -0.055 4.313 4.350 0.030 0.000 0.259 534 E C 0.060 176.695 176.600 0.058 0.000 0.966 534 E CA -0.005 56.426 56.400 0.052 0.000 0.937 534 E CB 0.021 29.741 29.700 0.033 0.000 0.923 534 E HN 0.451 nan 8.360 nan 0.000 0.468 535 N N 1.637 120.369 118.700 0.052 0.000 2.727 535 N HA -0.153 4.605 4.740 0.030 0.000 0.249 535 N C -1.158 174.391 175.510 0.066 0.000 1.048 535 N CA 1.210 54.291 53.050 0.051 0.000 0.714 535 N CB -1.227 37.282 38.487 0.037 0.000 0.959 535 N HN 0.334 nan 8.380 nan 0.000 0.544 536 T N 0.280 114.892 114.554 0.096 0.000 2.841 536 T HA 0.223 4.591 4.350 0.030 0.000 0.283 536 T C 0.328 175.123 174.700 0.157 0.000 1.000 536 T CA -0.725 61.445 62.100 0.117 0.000 0.977 536 T CB 2.068 71.019 68.868 0.139 0.000 0.979 536 T HN 0.176 nan 8.240 nan 0.000 0.446 537 N N 3.130 121.898 118.700 0.113 0.000 2.454 537 N HA -0.010 4.748 4.740 0.030 0.000 0.260 537 N C 0.011 175.571 175.510 0.082 0.000 1.218 537 N CA -0.147 52.940 53.050 0.062 0.000 0.904 537 N CB 0.459 38.930 38.487 -0.027 0.000 1.065 537 N HN 0.728 nan 8.380 nan 0.000 0.462 538 H N 1.354 120.373 119.070 -0.086 0.000 2.559 538 H HA 0.684 5.257 4.556 0.029 0.000 0.343 538 H C -1.189 173.765 175.328 -0.622 0.000 1.209 538 H CA -0.897 54.932 56.048 -0.366 0.000 1.287 538 H CB 1.190 30.838 29.762 -0.189 0.000 1.650 538 H HN 0.480 nan 8.280 nan 0.000 0.567 539 A N 1.158 123.324 122.820 -1.090 0.000 2.356 539 A HA 0.580 4.918 4.320 0.030 0.000 0.323 539 A C -0.845 176.493 177.584 -0.410 0.000 1.119 539 A CA -0.724 50.831 52.037 -0.803 0.000 0.790 539 A CB 1.556 20.021 19.000 -0.891 0.000 1.273 539 A HN 0.458 nan 8.150 nan 0.000 0.452 540 V N 1.200 120.867 119.914 -0.412 0.000 2.604 540 V HA 0.550 4.688 4.120 0.030 0.000 0.305 540 V C -1.286 174.641 176.094 -0.278 0.000 1.043 540 V CA -0.358 61.846 62.300 -0.161 0.000 0.888 540 V CB 1.229 33.011 31.823 -0.069 0.000 0.995 540 V HN 0.810 nan 8.190 nan 0.000 0.429 541 Y N 1.941 122.275 120.300 0.057 0.000 2.536 541 Y HA 0.577 5.145 4.550 0.029 0.000 0.347 541 Y C 0.216 176.292 175.900 0.293 0.000 1.000 541 Y CA -1.009 57.191 58.100 0.167 0.000 1.051 541 Y CB 2.013 40.579 38.460 0.177 0.000 1.259 541 Y HN 0.522 nan 8.280 nan 0.000 0.468 542 N N 1.390 120.415 118.700 0.541 0.000 2.319 542 N HA 0.347 5.105 4.740 0.030 0.000 0.305 542 N C -1.409 174.444 175.510 0.572 0.000 1.103 542 N CA -0.782 52.577 53.050 0.515 0.000 0.815 542 N CB 2.387 41.071 38.487 0.328 0.000 1.288 542 N HN 0.523 nan 8.380 nan 0.000 0.493 543 L N 2.496 123.960 121.223 0.402 0.000 2.426 543 L HA 0.125 4.483 4.340 0.030 0.000 0.271 543 L C 0.385 177.453 176.870 0.330 0.000 1.169 543 L CA 0.427 55.280 54.840 0.021 0.000 0.836 543 L CB 0.111 42.202 42.059 0.054 0.000 1.112 543 L HN 0.703 nan 8.230 nan 0.000 0.465 544 Y N 2.696 123.086 120.300 0.149 0.000 2.476 544 Y HA 0.821 5.388 4.550 0.029 0.000 0.261 544 Y C -0.092 175.848 175.900 0.067 0.000 1.077 544 Y CA -0.087 58.027 58.100 0.024 0.000 1.240 544 Y CB -0.134 38.315 38.460 -0.019 0.000 1.317 544 Y HN 0.593 nan 8.280 nan 0.000 0.540 545 A N 0.504 123.176 122.820 -0.247 0.000 2.604 545 A HA 0.766 5.104 4.320 0.030 0.000 0.295 545 A C -2.028 175.635 177.584 0.133 0.000 1.067 545 A CA -0.567 51.450 52.037 -0.033 0.000 0.683 545 A CB 1.558 20.300 19.000 -0.431 0.000 1.281 545 A HN 0.193 nan 8.150 nan 0.000 0.407 546 V N 0.619 120.671 119.914 0.231 0.000 2.733 546 V HA 0.666 4.804 4.120 0.030 0.000 0.306 546 V C 0.061 176.243 176.094 0.147 0.000 1.084 546 V CA -0.549 61.861 62.300 0.184 0.000 0.905 546 V CB 1.952 33.876 31.823 0.169 0.000 1.010 546 V HN 1.030 nan 8.190 nan 0.000 0.424 547 S N 3.871 119.701 115.700 0.217 0.000 2.438 547 S HA 0.535 5.023 4.470 0.030 0.000 0.293 547 S C -0.319 174.438 174.600 0.261 0.000 1.141 547 S CA -0.530 57.819 58.200 0.248 0.000 1.080 547 S CB 0.101 63.512 63.200 0.353 0.000 0.978 547 S HN 0.832 nan 8.310 nan 0.000 0.479 548 N N 3.333 122.137 118.700 0.172 0.000 2.399 548 N HA 0.306 5.063 4.740 0.030 0.000 0.295 548 N C -0.949 174.631 175.510 0.117 0.000 1.048 548 N CA -0.766 52.346 53.050 0.102 0.000 0.886 548 N CB 0.947 39.356 38.487 -0.130 0.000 1.185 548 N HN 0.624 nan 8.380 nan 0.000 0.487 549 H N 0.656 119.662 119.070 -0.105 0.000 2.505 549 H HA 0.401 4.975 4.556 0.030 0.000 0.338 549 H C -1.360 173.837 175.328 -0.218 0.000 1.057 549 H CA -0.452 55.340 56.048 -0.426 0.000 1.202 549 H CB 1.486 30.871 29.762 -0.627 0.000 1.466 549 H HN 0.453 nan 8.280 nan 0.000 0.499 550 S N 3.636 118.957 115.700 -0.632 0.000 2.498 550 S HA 0.702 5.189 4.470 0.030 0.000 0.317 550 S C 0.008 174.292 174.600 -0.526 0.000 1.090 550 S CA 0.433 58.416 58.200 -0.362 0.000 1.089 550 S CB 0.612 63.725 63.200 -0.145 0.000 0.997 550 S HN 1.138 nan 8.310 nan 0.000 0.470 551 G N 2.909 111.561 108.800 -0.247 0.000 2.366 551 G HA2 0.229 4.207 3.960 0.030 0.000 0.190 551 G HA3 0.229 4.207 3.960 0.030 0.000 0.190 551 G C -0.287 174.675 174.900 0.104 0.000 1.299 551 G CA 0.068 45.116 45.100 -0.087 0.000 1.056 551 G HN 1.310 nan 8.290 nan 0.000 0.468 552 T N -3.243 111.409 114.554 0.163 0.000 2.841 552 T HA 0.615 4.982 4.350 0.030 0.000 0.276 552 T C 1.797 176.574 174.700 0.127 0.000 1.003 552 T CA 1.251 63.425 62.100 0.123 0.000 0.995 552 T CB 1.093 70.004 68.868 0.071 0.000 1.260 552 T HN 1.718 nan 8.240 nan 0.000 0.581 553 T N -1.320 113.269 114.554 0.057 0.000 2.915 553 T HA -0.005 4.363 4.350 0.030 0.000 0.269 553 T C 1.833 176.556 174.700 0.039 0.000 1.071 553 T CA 0.865 62.981 62.100 0.026 0.000 1.132 553 T CB -0.537 68.364 68.868 0.054 0.000 0.878 553 T HN 0.504 nan 8.240 nan 0.000 0.479 554 M N 0.696 120.329 119.600 0.056 0.000 2.514 554 M HA 0.343 4.841 4.480 0.030 0.000 0.258 554 M C 1.064 177.411 176.300 0.077 0.000 1.119 554 M CA 0.309 55.640 55.300 0.052 0.000 1.111 554 M CB 0.530 33.153 32.600 0.039 0.000 1.390 554 M HN 0.549 nan 8.290 nan 0.000 0.475 555 G N -1.172 107.697 108.800 0.114 0.000 2.547 555 G HA2 0.563 4.540 3.960 0.030 0.000 0.291 555 G HA3 0.563 4.540 3.960 0.030 0.000 0.291 555 G C -1.042 173.939 174.900 0.135 0.000 1.471 555 G CA -0.156 45.021 45.100 0.129 0.000 0.798 555 G HN 0.304 nan 8.290 nan 0.000 0.504 556 G N -1.084 107.767 108.800 0.085 0.000 2.398 556 G HA2 0.534 4.512 3.960 0.030 0.000 0.251 556 G HA3 0.534 4.512 3.960 0.030 0.000 0.251 556 G C -1.780 173.104 174.900 -0.027 0.000 1.277 556 G CA -0.026 45.023 45.100 -0.086 0.000 0.927 556 G HN 1.559 nan 8.290 nan 0.000 0.477 557 H N -1.268 117.596 119.070 -0.343 0.000 2.865 557 H HA 0.714 5.288 4.556 0.030 0.000 0.362 557 H C -1.757 173.436 175.328 -0.224 0.000 1.114 557 H CA -0.548 55.416 56.048 -0.140 0.000 1.208 557 H CB 1.552 31.266 29.762 -0.081 0.000 1.727 557 H HN 0.520 nan 8.280 nan 0.000 0.534 558 Y N 2.268 122.357 120.300 -0.351 0.000 2.387 558 Y HA 0.480 5.047 4.550 0.030 0.000 0.336 558 Y C 0.583 176.375 175.900 -0.180 0.000 1.067 558 Y CA -0.004 58.014 58.100 -0.136 0.000 1.114 558 Y CB 2.120 40.587 38.460 0.011 0.000 1.208 558 Y HN 0.771 nan 8.280 nan 0.000 0.458 559 T N -0.602 114.042 114.554 0.150 0.000 2.838 559 T HA 0.946 5.313 4.350 0.030 0.000 0.292 559 T C -1.100 173.661 174.700 0.101 0.000 1.113 559 T CA -1.021 61.155 62.100 0.127 0.000 1.008 559 T CB 1.752 70.700 68.868 0.134 0.000 1.259 559 T HN 0.790 nan 8.240 nan 0.000 0.520 560 A N 0.625 123.532 122.820 0.144 0.000 2.414 560 A HA 0.728 5.066 4.320 0.030 0.000 0.306 560 A C -1.865 175.942 177.584 0.372 0.000 1.054 560 A CA -0.854 51.269 52.037 0.143 0.000 0.724 560 A CB 1.045 20.107 19.000 0.102 0.000 1.267 560 A HN 0.713 nan 8.150 nan 0.000 0.418 561 Y N 0.093 120.609 120.300 0.361 0.000 2.331 561 Y HA 0.609 5.177 4.550 0.030 0.000 0.338 561 Y C 0.293 176.549 175.900 0.593 0.000 0.992 561 Y CA -1.652 56.740 58.100 0.486 0.000 1.121 561 Y CB 1.508 40.190 38.460 0.370 0.000 1.184 561 Y HN 0.749 nan 8.280 nan 0.000 0.469 562 C N 4.763 124.554 119.300 0.819 0.000 2.698 562 C HA 0.607 5.084 4.460 0.030 0.000 0.309 562 C C -0.308 174.777 174.990 0.159 0.000 1.186 562 C CA -0.972 58.309 59.018 0.439 0.000 1.474 562 C CB 1.257 29.112 27.740 0.192 0.000 2.020 562 C HN 0.976 nan 8.230 nan 0.000 0.474 563 R N 3.407 123.605 120.500 -0.503 0.000 2.221 563 R HA 0.422 4.780 4.340 0.030 0.000 0.327 563 R C -0.105 176.097 176.300 -0.164 0.000 1.033 563 R CA 0.016 55.654 56.100 -0.770 0.000 0.887 563 R CB 0.796 30.285 30.300 -1.350 0.000 1.057 563 R HN 0.873 nan 8.270 nan 0.000 0.455 564 S N 6.644 122.351 115.700 0.012 0.000 2.516 564 S HA 0.124 4.612 4.470 0.030 0.000 0.282 564 S C -2.259 172.384 174.600 0.072 0.000 1.286 564 S CA -0.828 57.473 58.200 0.167 0.000 1.066 564 S CB 0.913 64.259 63.200 0.242 0.000 0.884 564 S HN 0.541 nan 8.310 nan 0.000 0.491 565 P HA 0.175 nan 4.420 nan 0.000 0.264 565 P C 1.154 178.438 177.300 -0.026 0.000 1.193 565 P CA 0.875 63.946 63.100 -0.047 0.000 0.763 565 P CB 0.307 31.921 31.700 -0.144 0.000 0.810 566 G N 2.596 111.374 108.800 -0.036 0.000 2.708 566 G HA2 -0.362 3.616 3.960 0.030 0.000 0.229 566 G HA3 -0.362 3.616 3.960 0.030 0.000 0.229 566 G C 1.407 176.312 174.900 0.007 0.000 1.236 566 G CA 0.812 45.901 45.100 -0.018 0.000 0.749 566 G HN 0.575 nan 8.290 nan 0.000 0.515 567 T N 0.715 115.287 114.554 0.030 0.000 2.985 567 T HA 0.361 4.728 4.350 0.030 0.000 0.266 567 T C 2.272 176.991 174.700 0.032 0.000 1.076 567 T CA 2.487 64.614 62.100 0.045 0.000 1.135 567 T CB -0.763 68.153 68.868 0.080 0.000 0.890 567 T HN 2.398 nan 8.240 nan 0.000 0.480 568 G N 1.108 109.908 108.800 -0.000 0.000 2.162 568 G HA2 -0.212 3.766 3.960 0.030 0.000 0.260 568 G HA3 -0.212 3.766 3.960 0.030 0.000 0.260 568 G C -0.203 174.656 174.900 -0.067 0.000 0.976 568 G CA 0.332 45.407 45.100 -0.041 0.000 0.655 568 G HN 0.622 nan 8.290 nan 0.000 0.533 569 E N -0.754 119.434 120.200 -0.021 0.000 2.283 569 E HA 0.445 4.812 4.350 0.030 0.000 0.278 569 E C -0.244 176.319 176.600 -0.062 0.000 1.027 569 E CA -0.762 55.638 56.400 -0.000 0.000 0.843 569 E CB 0.685 30.419 29.700 0.057 0.000 1.062 569 E HN 0.372 nan 8.360 nan 0.000 0.401 570 W N 1.278 122.540 121.300 -0.062 0.000 2.376 570 W HA 0.275 4.953 4.660 0.029 0.000 0.322 570 W C 0.054 176.403 176.519 -0.284 0.000 1.160 570 W CA -0.035 57.297 57.345 -0.022 0.000 1.218 570 W CB 0.780 30.229 29.460 -0.018 0.000 1.205 570 W HN 0.548 nan 8.180 nan 0.000 0.559 571 H N -0.082 119.191 119.070 0.337 0.000 2.768 571 H HA 0.421 4.995 4.556 0.029 0.000 0.371 571 H C -0.494 174.936 175.328 0.171 0.000 1.151 571 H CA -0.884 55.211 56.048 0.079 0.000 1.165 571 H CB 1.662 31.276 29.762 -0.248 0.000 1.722 571 H HN 0.095 nan 8.280 nan 0.000 0.543 572 T N 2.908 117.552 114.554 0.151 0.000 2.771 572 T HA 0.299 4.666 4.350 0.030 0.000 0.291 572 T C -0.705 174.018 174.700 0.039 0.000 0.954 572 T CA -0.321 61.960 62.100 0.302 0.000 1.045 572 T CB -0.122 68.907 68.868 0.269 0.000 0.917 572 T HN 0.226 nan 8.240 nan 0.000 0.484 573 F N 3.507 123.604 119.950 0.244 0.000 2.375 573 F HA 0.437 4.982 4.527 0.030 0.000 0.361 573 F C 0.686 176.560 175.800 0.124 0.000 1.117 573 F CA -1.068 57.014 58.000 0.136 0.000 1.037 573 F CB 0.931 39.983 39.000 0.086 0.000 1.192 573 F HN 0.365 nan 8.300 nan 0.000 0.452 574 N N 4.788 123.625 118.700 0.228 0.000 2.716 574 N HA 0.135 4.893 4.740 0.030 0.000 0.253 574 N C 0.058 175.664 175.510 0.161 0.000 1.170 574 N CA -0.207 52.968 53.050 0.208 0.000 0.807 574 N CB 0.309 38.926 38.487 0.215 0.000 1.183 574 N HN 0.801 nan 8.380 nan 0.000 0.524 575 D N 0.847 121.325 120.400 0.130 0.000 4.056 575 D HA -0.388 4.270 4.640 0.030 0.000 0.169 575 D C 0.703 177.049 176.300 0.076 0.000 0.744 575 D CA 2.262 56.312 54.000 0.084 0.000 1.006 575 D CB -1.349 39.497 40.800 0.076 0.000 0.448 575 D HN 0.454 nan 8.370 nan 0.000 0.412 576 S N -0.107 115.627 115.700 0.056 0.000 2.453 576 S HA 0.076 4.564 4.470 0.030 0.000 0.231 576 S C 1.029 175.642 174.600 0.021 0.000 1.005 576 S CA 0.788 59.007 58.200 0.032 0.000 0.949 576 S CB 0.012 63.225 63.200 0.022 0.000 0.774 576 S HN 0.475 nan 8.310 nan 0.000 0.510 577 S N 1.665 117.386 115.700 0.035 0.000 2.430 577 S HA 0.572 5.059 4.470 0.030 0.000 0.289 577 S C -0.622 173.961 174.600 -0.029 0.000 1.143 577 S CA -0.637 57.568 58.200 0.009 0.000 1.067 577 S CB 1.394 64.611 63.200 0.028 0.000 0.964 577 S HN 0.259 nan 8.310 nan 0.000 0.485 578 V N 3.547 123.397 119.914 -0.106 0.000 2.407 578 V HA 0.607 4.745 4.120 0.030 0.000 0.291 578 V C 0.179 176.170 176.094 -0.170 0.000 1.018 578 V CA -0.506 61.629 62.300 -0.276 0.000 0.842 578 V CB 1.689 33.254 31.823 -0.429 0.000 0.996 578 V HN 0.815 nan 8.190 nan 0.000 0.426 579 T N 6.733 121.219 114.554 -0.114 0.000 2.893 579 T HA 0.605 4.973 4.350 0.030 0.000 0.293 579 T C -2.927 171.801 174.700 0.048 0.000 1.027 579 T CA -1.919 60.176 62.100 -0.008 0.000 0.988 579 T CB 2.360 71.222 68.868 -0.010 0.000 1.043 579 T HN 0.457 nan 8.240 nan 0.000 0.461 580 P HA 0.311 nan 4.420 nan 0.000 0.272 580 P C -0.763 176.460 177.300 -0.128 0.000 1.223 580 P CA -0.286 62.721 63.100 -0.155 0.000 0.784 580 P CB 0.451 32.086 31.700 -0.108 0.000 0.923 581 M N -0.890 118.614 119.600 -0.160 0.000 2.575 581 M HA 0.507 5.005 4.480 0.030 0.000 0.284 581 M C -0.540 175.704 176.300 -0.094 0.000 1.253 581 M CA -0.958 54.268 55.300 -0.125 0.000 0.861 581 M CB 2.182 34.675 32.600 -0.178 0.000 1.733 581 M HN 0.141 nan 8.290 nan 0.000 0.462 582 S N 0.676 116.310 115.700 -0.110 0.000 2.592 582 S HA 0.254 4.742 4.470 0.030 0.000 0.271 582 S C 1.130 175.628 174.600 -0.171 0.000 1.326 582 S CA 0.141 58.286 58.200 -0.091 0.000 1.024 582 S CB 0.962 64.110 63.200 -0.087 0.000 0.921 582 S HN 0.911 nan 8.310 nan 0.000 0.527 583 S N 2.523 118.137 115.700 -0.143 0.000 2.447 583 S HA -0.117 4.371 4.470 0.030 0.000 0.233 583 S C 1.889 176.316 174.600 -0.289 0.000 1.006 583 S CA 1.213 59.222 58.200 -0.320 0.000 0.957 583 S CB -0.940 62.192 63.200 -0.114 0.000 0.773 583 S HN 0.970 nan 8.310 nan 0.000 0.507 584 S N 1.092 116.684 115.700 -0.180 0.000 2.507 584 S HA -0.042 4.446 4.470 0.030 0.000 0.235 584 S C 1.638 176.131 174.600 -0.179 0.000 0.988 584 S CA 0.614 58.722 58.200 -0.153 0.000 0.944 584 S CB -0.526 62.612 63.200 -0.104 0.000 0.762 584 S HN 0.708 nan 8.310 nan 0.000 0.526 585 Q N -0.016 119.643 119.800 -0.236 0.000 2.319 585 Q HA 0.266 4.623 4.340 0.030 0.000 0.202 585 Q C 1.604 177.405 176.000 -0.332 0.000 0.896 585 Q CA 0.101 55.753 55.803 -0.251 0.000 0.942 585 Q CB 0.301 28.880 28.738 -0.266 0.000 1.083 585 Q HN 0.473 nan 8.270 nan 0.000 0.510 586 V N 0.690 120.373 119.914 -0.385 0.000 2.407 586 V HA -0.103 4.035 4.120 0.030 0.000 0.245 586 V C 0.931 177.062 176.094 0.063 0.000 1.041 586 V CA 1.166 63.266 62.300 -0.333 0.000 1.040 586 V CB -0.131 31.255 31.823 -0.728 0.000 0.671 586 V HN 0.234 nan 8.190 nan 0.000 0.455 587 R N 1.634 122.073 120.500 -0.101 0.000 2.288 587 R HA 0.358 4.715 4.340 0.030 0.000 0.330 587 R C 0.114 176.538 176.300 0.207 0.000 1.069 587 R CA 0.292 56.314 56.100 -0.131 0.000 0.941 587 R CB 0.432 30.510 30.300 -0.370 0.000 0.998 587 R HN 0.603 nan 8.270 nan 0.000 0.452 588 T N -2.228 112.590 114.554 0.439 0.000 2.865 588 T HA 0.146 4.513 4.350 0.030 0.000 0.294 588 T C 1.103 176.129 174.700 0.543 0.000 1.119 588 T CA -0.708 61.644 62.100 0.419 0.000 1.007 588 T CB 1.699 70.764 68.868 0.328 0.000 1.225 588 T HN 0.368 nan 8.240 nan 0.000 0.515 589 S N -0.248 115.728 115.700 0.460 0.000 2.515 589 S HA -0.040 4.448 4.470 0.030 0.000 0.231 589 S C 0.906 175.651 174.600 0.242 0.000 0.987 589 S CA 0.740 59.180 58.200 0.400 0.000 0.936 589 S CB -0.591 62.793 63.200 0.306 0.000 0.766 589 S HN 0.709 nan 8.310 nan 0.000 0.528 590 D N 2.458 122.987 120.400 0.216 0.000 2.347 590 D HA 0.255 4.913 4.640 0.030 0.000 0.215 590 D C 0.867 177.265 176.300 0.163 0.000 0.976 590 D CA 0.647 54.736 54.000 0.148 0.000 0.884 590 D CB -0.425 40.438 40.800 0.105 0.000 0.915 590 D HN 0.606 nan 8.370 nan 0.000 0.526 591 A N 0.275 123.224 122.820 0.215 0.000 2.548 591 A HA 0.009 4.346 4.320 0.030 0.000 0.247 591 A C 0.331 178.017 177.584 0.170 0.000 1.067 591 A CA 0.187 52.320 52.037 0.160 0.000 0.757 591 A CB 0.166 19.252 19.000 0.143 0.000 0.996 591 A HN 0.218 nan 8.150 nan 0.000 0.504 592 Y N 2.335 122.650 120.300 0.025 0.000 2.736 592 Y HA 0.431 4.999 4.550 0.030 0.000 0.272 592 Y C -0.068 175.867 175.900 0.058 0.000 1.118 592 Y CA 0.175 58.308 58.100 0.055 0.000 1.248 592 Y CB 0.221 38.784 38.460 0.172 0.000 1.437 592 Y HN 0.459 nan 8.280 nan 0.000 0.481 593 L N 2.354 123.574 121.223 -0.005 0.000 2.341 593 L HA 0.473 4.831 4.340 0.030 0.000 0.278 593 L C -1.321 175.461 176.870 -0.146 0.000 1.005 593 L CA -0.639 54.102 54.840 -0.165 0.000 0.818 593 L CB 2.237 44.218 42.059 -0.130 0.000 1.259 593 L HN -0.086 nan 8.230 nan 0.000 0.418 594 L N 3.159 124.203 121.223 -0.299 0.000 2.322 594 L HA 0.528 4.885 4.340 0.030 0.000 0.281 594 L C -1.143 175.517 176.870 -0.350 0.000 1.014 594 L CA -0.396 54.272 54.840 -0.288 0.000 0.815 594 L CB 1.508 43.389 42.059 -0.297 0.000 1.247 594 L HN 0.347 nan 8.230 nan 0.000 0.421 595 F N 2.200 121.931 119.950 -0.366 0.000 2.402 595 F HA 0.478 5.023 4.527 0.030 0.000 0.355 595 F C -0.358 175.133 175.800 -0.515 0.000 1.123 595 F CA -0.528 57.232 58.000 -0.400 0.000 1.021 595 F CB 0.942 39.522 39.000 -0.701 0.000 1.160 595 F HN 0.205 nan 8.300 nan 0.000 0.451 596 Y N 1.676 122.051 120.300 0.125 0.000 2.409 596 Y HA 0.457 5.024 4.550 0.029 0.000 0.339 596 Y C 0.045 176.267 175.900 0.538 0.000 1.033 596 Y CA -1.042 57.229 58.100 0.285 0.000 1.094 596 Y CB 1.741 40.226 38.460 0.042 0.000 1.210 596 Y HN 0.570 nan 8.280 nan 0.000 0.456 597 E N 2.362 123.024 120.200 0.770 0.000 2.277 597 E HA 0.535 4.902 4.350 0.030 0.000 0.266 597 E C -1.453 175.404 176.600 0.429 0.000 0.901 597 E CA -0.985 55.728 56.400 0.521 0.000 0.782 597 E CB 1.862 31.680 29.700 0.196 0.000 1.228 597 E HN 0.535 nan 8.360 nan 0.000 0.424 598 L N 1.656 122.958 121.223 0.131 0.000 2.525 598 L HA 0.156 4.513 4.340 0.030 0.000 0.278 598 L C 0.512 177.338 176.870 -0.074 0.000 1.218 598 L CA -0.103 54.620 54.840 -0.196 0.000 0.878 598 L CB 0.342 42.259 42.059 -0.237 0.000 1.127 598 L HN 0.710 nan 8.230 nan 0.000 0.492 599 A N 3.463 126.221 122.820 -0.103 0.000 2.388 599 A HA 0.488 4.826 4.320 0.030 0.000 0.257 599 A C 0.617 178.169 177.584 -0.052 0.000 1.095 599 A CA 0.177 52.201 52.037 -0.021 0.000 0.791 599 A CB 0.318 19.320 19.000 0.003 0.000 1.029 599 A HN 1.021 nan 8.150 nan 0.000 0.489 600 S N 0.000 115.687 115.700 -0.021 0.000 2.498 600 S HA 0.000 4.488 4.470 0.030 0.000 0.327 600 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 600 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 600 S HN 0.000 nan 8.310 nan 0.000 0.517