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 2cge_1_B DATA FIRST_RESID 273 DATA SEQUENCE TKPLWTRNPS DITQEEYNAF YKSISNDWED PLYVKHFSVE GQLEFRAILF DATA SEQUENCE IPKRAPFDLF ESKKKKNNIK LYVRRVFITD EAEDLIPEWL SFVKGVVDSE DATA SEQUENCE DLPLNLSREM LQQNKIMKVI RKNIVKKLIE AFNEIAEDSE QFEKFYSAFS DATA SEQUENCE KNIKLGVHED TQNRAALAKL LRYNSTKSVD ELTSLTDYVT RMPEHQKNIY DATA SEQUENCE YITGESLKAV EKSPFLDALK AKNFEVLFLT DPIDEYAFTQ LKEFEGKTLV DATA SEQUENCE DITKDFELEE TDEEKAEREK EIKEYEPLTK ALKEILGDQV EKVVVSYKLL DATA SEQUENCE DAPAAIRTGQ FGWSANMERI MKAQALRDSS MSSYMSSKKT FEISPKSPII DATA SEQUENCE KELKKRVDEG GAQDKTVKDL TKLLYETALL TSGFSLDEPT SFASRINRLI DATA SEQUENCE SLGLN 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 273 T HA 0.000 nan 4.350 nan 0.000 0.228 273 T C 0.000 174.646 174.700 -0.090 0.000 1.109 273 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 273 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 274 K N 1.937 122.258 120.400 -0.131 0.000 2.688 274 K HA 0.440 4.759 4.320 -0.002 0.000 0.270 274 K C -3.119 173.297 176.600 -0.306 0.000 1.013 274 K CA -1.075 55.094 56.287 -0.196 0.000 0.924 274 K CB 2.072 34.468 32.500 -0.175 0.000 1.378 274 K HN 0.153 nan 8.250 nan 0.000 0.402 275 P HA 0.005 nan 4.420 nan 0.000 0.268 275 P C 0.624 177.441 177.300 -0.805 0.000 1.205 275 P CA -0.345 62.259 63.100 -0.828 0.000 0.771 275 P CB 0.701 31.451 31.700 -1.583 0.000 0.858 276 L N 3.284 124.193 121.223 -0.523 0.000 2.079 276 L HA -0.118 4.220 4.340 -0.002 0.000 0.210 276 L C 2.161 178.861 176.870 -0.283 0.000 1.081 276 L CA 1.791 56.428 54.840 -0.338 0.000 0.752 276 L CB -1.058 40.791 42.059 -0.350 0.000 0.896 276 L HN 0.627 nan 8.230 nan 0.000 0.433 277 W N -1.754 119.326 121.300 -0.367 0.000 2.595 277 W HA 0.031 4.690 4.660 -0.002 0.000 0.257 277 W C 2.121 178.590 176.519 -0.084 0.000 1.267 277 W CA 0.860 58.017 57.345 -0.313 0.000 1.300 277 W CB -1.630 27.626 29.460 -0.340 0.000 1.120 277 W HN 0.202 nan 8.180 nan 0.000 0.618 278 T N -1.189 113.105 114.554 -0.433 0.000 3.043 278 T HA 0.150 4.498 4.350 -0.002 0.000 0.263 278 T C 1.106 175.740 174.700 -0.111 0.000 1.094 278 T CA -0.057 61.894 62.100 -0.249 0.000 1.127 278 T CB -0.292 68.357 68.868 -0.364 0.000 0.905 278 T HN 0.096 nan 8.240 nan 0.000 0.490 279 R N 1.970 122.407 120.500 -0.106 0.000 2.801 279 R HA 0.270 4.609 4.340 -0.002 0.000 0.273 279 R C 0.306 176.620 176.300 0.024 0.000 1.080 279 R CA -0.519 55.551 56.100 -0.050 0.000 1.197 279 R CB 0.112 30.365 30.300 -0.079 0.000 1.109 279 R HN 0.212 nan 8.270 nan 0.000 0.535 280 N N 1.466 120.152 118.700 -0.023 0.000 2.444 280 N HA 0.067 4.806 4.740 -0.002 0.000 0.271 280 N C -1.960 173.529 175.510 -0.036 0.000 1.069 280 N CA -1.902 51.111 53.050 -0.061 0.000 0.965 280 N CB 1.307 39.760 38.487 -0.058 0.000 1.092 280 N HN 0.199 nan 8.380 nan 0.000 0.476 281 P HA -0.164 nan 4.420 nan 0.000 0.216 281 P C 0.996 178.336 177.300 0.068 0.000 1.154 281 P CA 1.575 64.689 63.100 0.023 0.000 0.865 281 P CB 0.010 31.618 31.700 -0.153 0.000 0.789 282 S N -2.117 113.584 115.700 0.001 0.000 2.595 282 S HA -0.103 4.366 4.470 -0.002 0.000 0.235 282 S C 1.178 175.783 174.600 0.008 0.000 0.974 282 S CA 1.244 59.449 58.200 0.008 0.000 0.942 282 S CB -0.762 62.430 63.200 -0.013 0.000 0.766 282 S HN 0.158 nan 8.310 nan 0.000 0.536 283 D N -0.489 119.913 120.400 0.005 0.000 2.516 283 D HA 0.287 4.925 4.640 -0.002 0.000 0.241 283 D C -0.374 175.903 176.300 -0.038 0.000 1.246 283 D CA -0.367 53.623 54.000 -0.017 0.000 0.808 283 D CB 0.361 41.145 40.800 -0.026 0.000 1.147 283 D HN 0.372 nan 8.370 nan 0.000 0.527 284 I N 1.743 122.286 120.570 -0.044 0.000 2.365 284 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 284 I C 1.089 177.146 176.117 -0.099 0.000 1.004 284 I CA -0.455 60.754 61.300 -0.153 0.000 1.311 284 I CB 1.652 39.437 38.000 -0.359 0.000 1.401 284 I HN 0.021 nan 8.210 nan 0.000 0.491 285 T N 2.233 116.729 114.554 -0.097 0.000 2.754 285 T HA 0.261 4.610 4.350 -0.002 0.000 0.286 285 T C 0.183 174.899 174.700 0.026 0.000 0.997 285 T CA -0.546 61.545 62.100 -0.015 0.000 0.982 285 T CB 1.067 69.928 68.868 -0.011 0.000 1.027 285 T HN 0.494 nan 8.240 nan 0.000 0.529 286 Q N -0.237 119.632 119.800 0.115 0.000 2.677 286 Q HA 0.253 4.592 4.340 -0.002 0.000 0.187 286 Q C 0.902 176.969 176.000 0.111 0.000 1.146 286 Q CA 1.011 56.925 55.803 0.186 0.000 1.224 286 Q CB -0.060 28.756 28.738 0.129 0.000 1.268 286 Q HN 0.984 nan 8.270 nan 0.000 0.674 287 E N -1.102 119.170 120.200 0.121 0.000 5.003 287 E HA -0.327 4.021 4.350 -0.002 0.000 0.166 287 E C 1.256 177.904 176.600 0.079 0.000 1.244 287 E CA 2.321 58.770 56.400 0.083 0.000 2.281 287 E CB -1.159 28.571 29.700 0.050 0.000 1.825 287 E HN 0.695 nan 8.360 nan 0.000 0.420 288 E N -1.132 119.087 120.200 0.031 0.000 2.028 288 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 288 E C 2.017 178.670 176.600 0.088 0.000 0.988 288 E CA 1.336 57.732 56.400 -0.006 0.000 0.799 288 E CB -0.233 29.380 29.700 -0.144 0.000 0.755 288 E HN 0.471 nan 8.360 nan 0.000 0.447 289 Y N 1.074 121.477 120.300 0.171 0.000 2.224 289 Y HA -0.186 4.362 4.550 -0.002 0.000 0.289 289 Y C 2.120 178.194 175.900 0.289 0.000 1.146 289 Y CA 1.030 59.314 58.100 0.307 0.000 1.182 289 Y CB -0.161 38.492 38.460 0.322 0.000 0.983 289 Y HN 0.123 nan 8.280 nan 0.000 0.524 290 N N -0.142 118.756 118.700 0.329 0.000 2.058 290 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 290 N C 2.027 177.639 175.510 0.170 0.000 1.037 290 N CA 0.927 54.100 53.050 0.204 0.000 0.848 290 N CB -0.304 38.266 38.487 0.138 0.000 1.021 290 N HN 0.319 nan 8.380 nan 0.000 0.422 291 A N 0.727 123.638 122.820 0.152 0.000 1.969 291 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 291 A C 1.896 179.550 177.584 0.117 0.000 1.169 291 A CA 0.854 52.955 52.037 0.107 0.000 0.635 291 A CB -0.690 18.367 19.000 0.095 0.000 0.810 291 A HN 0.377 nan 8.150 nan 0.000 0.445 292 F N -0.926 119.066 119.950 0.070 0.000 2.113 292 F HA -0.129 4.397 4.527 -0.002 0.000 0.297 292 F C 2.094 177.873 175.800 -0.035 0.000 1.103 292 F CA 1.774 59.826 58.000 0.088 0.000 1.248 292 F CB -0.565 38.578 39.000 0.238 0.000 0.999 292 F HN 0.367 nan 8.300 nan 0.000 0.475 293 Y N 1.493 121.633 120.300 -0.267 0.000 2.081 293 Y HA -0.272 4.277 4.550 -0.002 0.000 0.280 293 Y C 2.531 178.203 175.900 -0.381 0.000 1.163 293 Y CA 2.361 60.028 58.100 -0.721 0.000 1.135 293 Y CB -0.744 37.126 38.460 -0.984 0.000 0.970 293 Y HN -0.003 nan 8.280 nan 0.000 0.498 294 K N -0.128 120.076 120.400 -0.327 0.000 2.152 294 K HA -0.166 4.152 4.320 -0.002 0.000 0.206 294 K C 2.290 178.719 176.600 -0.286 0.000 1.048 294 K CA 1.511 57.616 56.287 -0.304 0.000 0.933 294 K CB -0.341 32.108 32.500 -0.085 0.000 0.721 294 K HN 0.538 nan 8.250 nan 0.000 0.447 295 S N 0.015 115.556 115.700 -0.266 0.000 2.481 295 S HA -0.034 4.435 4.470 -0.002 0.000 0.231 295 S C 1.544 175.962 174.600 -0.304 0.000 0.996 295 S CA 0.473 58.529 58.200 -0.240 0.000 0.942 295 S CB 0.110 63.185 63.200 -0.208 0.000 0.768 295 S HN 0.119 nan 8.310 nan 0.000 0.520 296 I N 1.673 121.995 120.570 -0.413 0.000 4.139 296 I HA 0.265 4.434 4.170 -0.002 0.000 0.335 296 I C 1.681 177.616 176.117 -0.303 0.000 1.327 296 I CA 0.513 61.593 61.300 -0.366 0.000 1.112 296 I CB 0.327 38.056 38.000 -0.450 0.000 1.058 296 I HN 0.598 nan 8.210 nan 0.000 0.396 297 S N -1.058 114.406 115.700 -0.394 0.000 2.663 297 S HA 0.117 4.586 4.470 -0.002 0.000 0.247 297 S C 0.654 175.117 174.600 -0.229 0.000 1.074 297 S CA -0.044 57.920 58.200 -0.393 0.000 0.955 297 S CB 0.215 62.844 63.200 -0.952 0.000 0.901 297 S HN 0.302 nan 8.310 nan 0.000 0.505 298 N N 2.447 121.026 118.700 -0.201 0.000 2.708 298 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 298 N C -0.941 174.556 175.510 -0.022 0.000 1.097 298 N CA 1.472 54.471 53.050 -0.085 0.000 0.710 298 N CB -1.484 36.981 38.487 -0.037 0.000 1.032 298 N HN 0.697 nan 8.380 nan 0.000 0.551 299 D N 0.352 120.700 120.400 -0.088 0.000 2.193 299 D HA 0.172 4.811 4.640 -0.002 0.000 0.244 299 D C 1.466 177.836 176.300 0.118 0.000 1.064 299 D CA -0.708 53.328 54.000 0.060 0.000 0.845 299 D CB 0.451 41.297 40.800 0.077 0.000 1.148 299 D HN 0.291 nan 8.370 nan 0.000 0.464 300 W N 3.314 124.632 121.300 0.030 0.000 2.770 300 W HA 0.221 4.880 4.660 -0.002 0.000 0.256 300 W C 0.077 176.634 176.519 0.064 0.000 1.291 300 W CA -0.359 57.003 57.345 0.028 0.000 1.396 300 W CB -0.447 29.025 29.460 0.020 0.000 1.114 300 W HN 0.317 nan 8.180 nan 0.000 0.637 301 E N 1.591 121.429 120.200 -0.603 0.000 2.250 301 E HA 0.078 4.427 4.350 -0.002 0.000 0.265 301 E C -0.202 176.299 176.600 -0.165 0.000 1.033 301 E CA -0.684 55.309 56.400 -0.679 0.000 0.888 301 E CB 1.285 30.489 29.700 -0.826 0.000 1.151 301 E HN -0.226 nan 8.360 nan 0.000 0.412 302 D N 1.591 121.891 120.400 -0.167 0.000 2.398 302 D HA 0.187 4.825 4.640 -0.002 0.000 0.247 302 D C -2.186 173.999 176.300 -0.193 0.000 1.227 302 D CA -1.189 52.768 54.000 -0.071 0.000 0.980 302 D CB 0.262 41.025 40.800 -0.061 0.000 1.106 302 D HN 0.199 nan 8.370 nan 0.000 0.493 303 P HA 0.092 nan 4.420 nan 0.000 0.276 303 P C 0.716 177.920 177.300 -0.160 0.000 1.244 303 P CA -0.543 62.213 63.100 -0.573 0.000 0.801 303 P CB 0.787 32.037 31.700 -0.750 0.000 1.006 304 L N 1.802 123.006 121.223 -0.031 0.000 2.141 304 L HA 0.135 4.474 4.340 -0.002 0.000 0.209 304 L C 0.084 177.065 176.870 0.185 0.000 1.094 304 L CA 1.630 56.532 54.840 0.102 0.000 0.763 304 L CB -0.565 41.611 42.059 0.195 0.000 0.908 304 L HN 0.422 nan 8.230 nan 0.000 0.437 305 Y N -1.961 118.361 120.300 0.037 0.000 2.521 305 Y HA 0.416 4.965 4.550 -0.002 0.000 0.326 305 Y C -1.608 174.306 175.900 0.023 0.000 1.176 305 Y CA -1.163 56.956 58.100 0.033 0.000 1.079 305 Y CB 1.142 39.638 38.460 0.059 0.000 1.341 305 Y HN -0.282 nan 8.280 nan 0.000 0.456 306 V N 6.941 126.661 119.914 -0.325 0.000 2.407 306 V HA 0.584 4.703 4.120 -0.002 0.000 0.291 306 V C -1.516 174.383 176.094 -0.326 0.000 1.018 306 V CA -0.535 61.575 62.300 -0.316 0.000 0.842 306 V CB 1.309 32.834 31.823 -0.495 0.000 0.996 306 V HN 0.690 nan 8.190 nan 0.000 0.426 307 K N 5.775 126.150 120.400 -0.042 0.000 2.264 307 K HA 0.363 4.682 4.320 -0.002 0.000 0.277 307 K C -1.038 175.619 176.600 0.096 0.000 1.067 307 K CA -0.281 56.084 56.287 0.130 0.000 0.900 307 K CB 0.507 33.150 32.500 0.238 0.000 1.124 307 K HN 1.031 nan 8.250 nan 0.000 0.469 308 H N 5.573 124.619 119.070 -0.039 0.000 2.762 308 H HA 0.332 4.886 4.556 -0.002 0.000 0.310 308 H C -1.209 174.147 175.328 0.046 0.000 1.004 308 H CA -0.740 55.259 56.048 -0.082 0.000 1.267 308 H CB 0.390 30.095 29.762 -0.096 0.000 1.437 308 H HN 0.467 nan 8.280 nan 0.000 0.498 309 F N 2.147 122.121 119.950 0.040 0.000 2.675 309 F HA 0.646 5.171 4.527 -0.003 0.000 0.324 309 F C -1.340 174.388 175.800 -0.120 0.000 1.106 309 F CA -1.139 56.796 58.000 -0.109 0.000 0.970 309 F CB 1.595 40.531 39.000 -0.108 0.000 1.385 309 F HN 0.322 nan 8.300 nan 0.000 0.489 310 S N 0.638 116.395 115.700 0.096 0.000 2.547 310 S HA 0.795 5.264 4.470 -0.002 0.000 0.281 310 S C -1.579 172.984 174.600 -0.062 0.000 1.118 310 S CA -0.649 57.500 58.200 -0.085 0.000 0.947 310 S CB 1.436 64.576 63.200 -0.101 0.000 1.053 310 S HN 0.794 nan 8.310 nan 0.000 0.482 311 V N 3.174 122.909 119.914 -0.299 0.000 2.532 311 V HA 0.617 4.736 4.120 -0.002 0.000 0.295 311 V C 0.017 176.029 176.094 -0.137 0.000 1.041 311 V CA -0.494 61.657 62.300 -0.249 0.000 0.926 311 V CB 1.197 32.776 31.823 -0.405 0.000 0.992 311 V HN 1.017 nan 8.190 nan 0.000 0.457 312 E N 1.785 121.949 120.200 -0.060 0.000 2.433 312 E HA 0.824 5.173 4.350 -0.002 0.000 0.273 312 E C 0.134 176.735 176.600 0.002 0.000 0.950 312 E CA -0.359 56.030 56.400 -0.017 0.000 0.796 312 E CB 2.626 32.315 29.700 -0.018 0.000 1.330 312 E HN 0.958 nan 8.360 nan 0.000 0.455 313 G N 0.665 109.474 108.800 0.015 0.000 2.317 313 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.196 313 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.196 313 G C 0.650 175.569 174.900 0.032 0.000 1.255 313 G CA 0.275 45.386 45.100 0.019 0.000 1.243 313 G HN 0.511 nan 8.290 nan 0.000 0.535 314 Q N -0.369 119.451 119.800 0.035 0.000 1.991 314 Q HA -0.042 4.297 4.340 -0.002 0.000 0.213 314 Q C 1.066 177.102 176.000 0.059 0.000 1.022 314 Q CA 2.395 58.222 55.803 0.041 0.000 0.877 314 Q CB -0.375 28.389 28.738 0.042 0.000 0.970 314 Q HN 0.597 nan 8.270 nan 0.000 0.414 315 L N -0.427 120.847 121.223 0.086 0.000 2.286 315 L HA 0.478 4.816 4.340 -0.002 0.000 0.265 315 L C -1.016 175.945 176.870 0.151 0.000 1.012 315 L CA -0.349 54.564 54.840 0.122 0.000 0.818 315 L CB 2.142 44.292 42.059 0.151 0.000 1.337 315 L HN 0.173 nan 8.230 nan 0.000 0.438 316 E N 1.208 121.524 120.200 0.194 0.000 2.275 316 E HA 0.620 4.968 4.350 -0.002 0.000 0.270 316 E C -1.689 175.102 176.600 0.319 0.000 0.882 316 E CA -0.433 56.071 56.400 0.174 0.000 0.758 316 E CB 2.591 32.352 29.700 0.101 0.000 1.195 316 E HN 0.393 nan 8.360 nan 0.000 0.419 317 F N -0.811 119.176 119.950 0.061 0.000 2.713 317 F HA 0.634 5.160 4.527 -0.002 0.000 0.311 317 F C -1.324 174.489 175.800 0.021 0.000 1.141 317 F CA -1.183 56.845 58.000 0.047 0.000 0.939 317 F CB 1.302 40.325 39.000 0.038 0.000 1.325 317 F HN 0.172 nan 8.300 nan 0.000 0.453 318 R N 1.411 121.954 120.500 0.072 0.000 2.832 318 R HA 0.965 5.303 4.340 -0.002 0.000 0.271 318 R C -1.317 174.918 176.300 -0.108 0.000 0.996 318 R CA -1.332 54.709 56.100 -0.099 0.000 0.977 318 R CB 2.121 32.476 30.300 0.092 0.000 1.168 318 R HN 1.053 nan 8.270 nan 0.000 0.482 319 A N 1.471 124.033 122.820 -0.430 0.000 2.612 319 A HA 0.675 4.994 4.320 -0.002 0.000 0.293 319 A C -1.396 175.953 177.584 -0.391 0.000 1.075 319 A CA -0.684 51.085 52.037 -0.447 0.000 0.680 319 A CB 1.436 20.104 19.000 -0.554 0.000 1.279 319 A HN 0.620 nan 8.150 nan 0.000 0.411 320 I N 1.737 122.108 120.570 -0.330 0.000 2.497 320 I HA 0.356 4.525 4.170 -0.002 0.000 0.284 320 I C -1.007 174.886 176.117 -0.373 0.000 1.060 320 I CA -0.082 60.983 61.300 -0.392 0.000 1.071 320 I CB 1.444 39.144 38.000 -0.500 0.000 1.216 320 I HN 0.493 nan 8.210 nan 0.000 0.442 321 L N 5.380 126.405 121.223 -0.331 0.000 2.334 321 L HA 0.649 4.988 4.340 -0.002 0.000 0.272 321 L C -1.048 175.610 176.870 -0.354 0.000 1.020 321 L CA -0.715 54.016 54.840 -0.181 0.000 0.812 321 L CB 1.604 43.666 42.059 0.006 0.000 1.264 321 L HN 0.314 nan 8.230 nan 0.000 0.439 322 F N 1.690 121.734 119.950 0.156 0.000 2.532 322 F HA 0.515 5.040 4.527 -0.002 0.000 0.321 322 F C -0.175 175.726 175.800 0.167 0.000 1.089 322 F CA -0.825 57.256 58.000 0.134 0.000 0.926 322 F CB 1.879 40.968 39.000 0.148 0.000 1.168 322 F HN 0.069 nan 8.300 nan 0.000 0.459 323 I N 3.947 124.730 120.570 0.356 0.000 2.312 323 I HA 0.348 4.517 4.170 -0.002 0.000 0.290 323 I C -2.456 173.816 176.117 0.259 0.000 1.008 323 I CA -3.394 58.120 61.300 0.357 0.000 1.226 323 I CB 0.776 39.021 38.000 0.408 0.000 1.371 323 I HN 0.213 nan 8.210 nan 0.000 0.468 324 P HA 0.164 nan 4.420 nan 0.000 0.270 324 P C 0.635 178.088 177.300 0.256 0.000 1.223 324 P CA -0.238 63.021 63.100 0.265 0.000 0.785 324 P CB 0.865 32.802 31.700 0.396 0.000 0.923 325 K N 1.073 121.543 120.400 0.116 0.000 2.217 325 K HA -0.013 4.305 4.320 -0.002 0.000 0.202 325 K C 0.615 177.197 176.600 -0.030 0.000 1.051 325 K CA 1.158 57.480 56.287 0.058 0.000 0.952 325 K CB 0.104 32.598 32.500 -0.009 0.000 0.736 325 K HN 0.418 nan 8.250 nan 0.000 0.453 326 R N -0.155 120.315 120.500 -0.051 0.000 2.604 326 R HA 0.330 4.669 4.340 -0.002 0.000 0.281 326 R C -1.369 174.793 176.300 -0.231 0.000 1.020 326 R CA -0.529 55.443 56.100 -0.213 0.000 0.899 326 R CB 2.078 32.323 30.300 -0.092 0.000 1.205 326 R HN 0.040 nan 8.270 nan 0.000 0.450 327 A N 4.247 126.741 122.820 -0.543 0.000 2.561 327 A HA 0.107 4.425 4.320 -0.002 0.000 0.251 327 A C -1.245 176.246 177.584 -0.155 0.000 1.062 327 A CA -0.666 51.114 52.037 -0.429 0.000 0.761 327 A CB -0.096 18.563 19.000 -0.569 0.000 0.986 327 A HN 0.525 nan 8.150 nan 0.000 0.510 328 P HA 0.011 nan 4.420 nan 0.000 0.223 328 P C -0.075 177.361 177.300 0.227 0.000 1.151 328 P CA 1.220 64.381 63.100 0.102 0.000 0.787 328 P CB -0.256 31.562 31.700 0.197 0.000 0.788 329 F N -1.722 118.259 119.950 0.052 0.000 2.807 329 F HA 0.554 5.079 4.527 -0.002 0.000 0.316 329 F C -1.853 173.936 175.800 -0.017 0.000 1.162 329 F CA -1.732 56.276 58.000 0.014 0.000 0.910 329 F CB 0.274 39.290 39.000 0.028 0.000 1.314 329 F HN -0.310 nan 8.300 nan 0.000 0.454 330 D N 1.693 122.207 120.400 0.190 0.000 2.342 330 D HA 0.497 5.136 4.640 -0.002 0.000 0.243 330 D C -0.512 175.835 176.300 0.079 0.000 1.019 330 D CA -0.548 53.463 54.000 0.020 0.000 0.864 330 D CB 1.811 42.558 40.800 -0.088 0.000 1.315 330 D HN 0.687 nan 8.370 nan 0.000 0.468 331 L N 0.115 121.247 121.223 -0.151 0.000 2.467 331 L HA 0.415 4.754 4.340 -0.002 0.000 0.270 331 L C 0.392 176.912 176.870 -0.582 0.000 1.205 331 L CA -0.832 53.771 54.840 -0.395 0.000 0.828 331 L CB -1.186 40.434 42.059 -0.731 0.000 1.101 331 L HN 0.549 nan 8.230 nan 0.000 0.479 332 F N -0.817 119.180 119.950 0.077 0.000 2.018 332 F HA -0.112 4.414 4.527 -0.002 0.000 0.378 332 F C 0.919 176.741 175.800 0.036 0.000 1.141 332 F CA 0.445 58.464 58.000 0.032 0.000 1.229 332 F CB -1.344 37.658 39.000 0.004 0.000 1.948 332 F HN 0.808 nan 8.300 nan 0.000 0.731 333 E N -0.201 120.108 120.200 0.183 0.000 8.959 333 E HA -0.070 4.279 4.350 -0.002 0.000 0.409 333 E C 0.298 176.948 176.600 0.082 0.000 1.446 333 E CA 1.060 57.524 56.400 0.106 0.000 2.542 333 E CB -1.088 28.674 29.700 0.103 0.000 1.118 333 E HN 1.843 nan 8.360 nan 0.000 0.379 334 S N 0.390 116.128 115.700 0.063 0.000 3.524 334 S HA -0.332 4.136 4.470 -0.002 0.000 0.377 334 S C 0.599 175.221 174.600 0.037 0.000 0.949 334 S CA 2.718 60.959 58.200 0.068 0.000 1.264 334 S CB -1.004 62.272 63.200 0.126 0.000 0.918 334 S HN 0.996 nan 8.310 nan 0.000 0.517 335 K N 0.675 121.080 120.400 0.008 0.000 2.102 335 K HA -0.243 4.076 4.320 -0.002 0.000 0.126 335 K C -0.188 176.384 176.600 -0.046 0.000 1.412 335 K CA 2.361 58.631 56.287 -0.029 0.000 0.569 335 K CB -0.795 31.667 32.500 -0.062 0.000 0.531 335 K HN 0.789 nan 8.250 nan 0.000 0.961 336 K N 0.494 120.823 120.400 -0.117 0.000 2.222 336 K HA 0.065 4.383 4.320 -0.002 0.000 0.369 336 K C -1.578 174.910 176.600 -0.186 0.000 1.625 336 K CA -0.386 55.817 56.287 -0.139 0.000 1.097 336 K CB 0.126 32.601 32.500 -0.041 0.000 1.406 336 K HN 0.387 nan 8.250 nan 0.000 0.474 337 K N 2.200 122.394 120.400 -0.343 0.000 2.123 337 K HA 0.384 4.702 4.320 -0.002 0.000 0.248 337 K C 0.224 176.714 176.600 -0.184 0.000 0.969 337 K CA -0.650 55.480 56.287 -0.262 0.000 0.882 337 K CB 1.387 33.700 32.500 -0.312 0.000 1.080 337 K HN 0.502 nan 8.250 nan 0.000 0.441 338 K N 0.449 120.786 120.400 -0.104 0.000 2.202 338 K HA 0.131 4.450 4.320 -0.002 0.000 0.264 338 K C 0.186 176.764 176.600 -0.036 0.000 1.010 338 K CA -0.569 55.686 56.287 -0.053 0.000 0.940 338 K CB 0.314 32.790 32.500 -0.039 0.000 0.983 338 K HN 0.381 nan 8.250 nan 0.000 0.475 339 N N 1.119 119.815 118.700 -0.006 0.000 2.453 339 N HA -0.072 4.666 4.740 -0.002 0.000 0.253 339 N C -0.198 175.320 175.510 0.013 0.000 1.252 339 N CA -0.184 52.879 53.050 0.021 0.000 0.917 339 N CB 0.434 38.917 38.487 -0.008 0.000 1.117 339 N HN 0.841 nan 8.380 nan 0.000 0.442 340 N N 3.079 121.801 118.700 0.037 0.000 2.299 340 N HA 0.073 4.812 4.740 -0.002 0.000 0.246 340 N C -0.444 175.095 175.510 0.048 0.000 1.254 340 N CA -0.266 52.804 53.050 0.034 0.000 0.879 340 N CB -0.220 38.285 38.487 0.029 0.000 1.214 340 N HN 0.467 nan 8.380 nan 0.000 0.510 341 I N 1.727 122.323 120.570 0.043 0.000 2.989 341 I HA -0.177 3.991 4.170 -0.002 0.000 0.311 341 I C 0.614 176.774 176.117 0.072 0.000 1.221 341 I CA 0.833 62.163 61.300 0.051 0.000 1.449 341 I CB 0.407 38.415 38.000 0.012 0.000 1.325 341 I HN -0.094 nan 8.210 nan 0.000 0.557 342 K N 7.068 127.542 120.400 0.123 0.000 2.228 342 K HA 0.164 4.483 4.320 -0.002 0.000 0.284 342 K C -0.478 176.249 176.600 0.211 0.000 1.088 342 K CA -0.612 55.824 56.287 0.248 0.000 0.941 342 K CB 0.368 33.069 32.500 0.335 0.000 1.158 342 K HN 0.300 nan 8.250 nan 0.000 0.438 343 L N 4.362 125.602 121.223 0.028 0.000 2.313 343 L HA 0.187 4.525 4.340 -0.002 0.000 0.282 343 L C -1.135 175.640 176.870 -0.158 0.000 1.092 343 L CA 0.079 54.887 54.840 -0.053 0.000 0.831 343 L CB -0.135 41.840 42.059 -0.141 0.000 1.159 343 L HN 0.343 nan 8.230 nan 0.000 0.442 344 Y N 3.754 123.992 120.300 -0.103 0.000 2.446 344 Y HA 0.628 5.177 4.550 -0.002 0.000 0.338 344 Y C -0.191 175.710 175.900 0.001 0.000 1.055 344 Y CA -0.640 57.448 58.100 -0.019 0.000 1.101 344 Y CB 2.192 40.708 38.460 0.093 0.000 1.221 344 Y HN 0.471 nan 8.280 nan 0.000 0.460 345 V N 3.200 123.212 119.914 0.165 0.000 2.531 345 V HA 0.611 4.729 4.120 -0.002 0.000 0.301 345 V C -0.286 175.905 176.094 0.161 0.000 1.034 345 V CA -1.208 61.172 62.300 0.134 0.000 0.865 345 V CB 1.551 33.401 31.823 0.044 0.000 0.995 345 V HN 0.859 nan 8.190 nan 0.000 0.424 346 R N 3.629 124.227 120.500 0.164 0.000 3.416 346 R HA -0.194 4.145 4.340 -0.002 0.000 0.263 346 R C 0.752 177.171 176.300 0.198 0.000 1.053 346 R CA 1.091 57.281 56.100 0.150 0.000 0.705 346 R CB -1.818 28.541 30.300 0.099 0.000 1.124 346 R HN 1.025 nan 8.270 nan 0.000 0.444 347 R N -3.608 117.079 120.500 0.311 0.000 3.963 347 R HA -0.184 4.155 4.340 -0.002 0.000 0.394 347 R C -0.770 175.840 176.300 0.516 0.000 1.131 347 R CA 1.234 57.566 56.100 0.387 0.000 1.059 347 R CB -1.569 28.831 30.300 0.167 0.000 1.614 347 R HN 0.139 nan 8.270 nan 0.000 0.546 348 V N 1.376 121.563 119.914 0.456 0.000 2.384 348 V HA 0.332 4.451 4.120 -0.002 0.000 0.287 348 V C 0.181 176.344 176.094 0.115 0.000 1.020 348 V CA -0.775 61.711 62.300 0.309 0.000 0.850 348 V CB 1.244 33.155 31.823 0.146 0.000 0.987 348 V HN 0.149 nan 8.190 nan 0.000 0.436 349 F N 5.728 125.553 119.950 -0.210 0.000 2.571 349 F HA 0.185 4.710 4.527 -0.002 0.000 0.384 349 F C 0.890 176.469 175.800 -0.369 0.000 1.058 349 F CA 0.073 57.619 58.000 -0.757 0.000 1.200 349 F CB 0.476 39.130 39.000 -0.577 0.000 1.077 349 F HN 0.340 nan 8.300 nan 0.000 0.558 350 I N 3.119 122.951 120.570 -1.229 0.000 2.947 350 I HA 0.107 4.276 4.170 -0.002 0.000 0.263 350 I C 0.922 176.381 176.117 -1.097 0.000 1.130 350 I CA 1.009 61.799 61.300 -0.850 0.000 1.448 350 I CB -0.723 37.024 38.000 -0.422 0.000 1.222 350 I HN 0.650 nan 8.210 nan 0.000 0.453 351 T N 0.418 114.172 114.554 -1.333 0.000 2.893 351 T HA 0.179 4.527 4.350 -0.002 0.000 0.337 351 T C -1.406 173.144 174.700 -0.251 0.000 1.587 351 T CA -0.530 61.181 62.100 -0.649 0.000 1.066 351 T CB 1.431 70.120 68.868 -0.298 0.000 1.414 351 T HN 0.247 nan 8.240 nan 0.000 0.488 352 D N 1.447 121.911 120.400 0.108 0.000 2.538 352 D HA 0.198 4.837 4.640 -0.002 0.000 0.231 352 D C 0.039 176.357 176.300 0.030 0.000 1.229 352 D CA -0.230 53.840 54.000 0.117 0.000 0.828 352 D CB 0.305 41.222 40.800 0.194 0.000 1.035 352 D HN 0.714 nan 8.370 nan 0.000 0.495 353 E N 0.745 120.936 120.200 -0.014 0.000 3.659 353 E HA 0.429 4.777 4.350 -0.002 0.000 0.217 353 E C -0.433 176.137 176.600 -0.051 0.000 1.141 353 E CA -0.623 55.760 56.400 -0.028 0.000 1.340 353 E CB 1.176 30.860 29.700 -0.025 0.000 1.295 353 E HN 0.302 nan 8.360 nan 0.000 0.434 354 A N 1.659 124.445 122.820 -0.058 0.000 2.540 354 A HA -0.013 4.306 4.320 -0.002 0.000 0.239 354 A C 0.533 178.081 177.584 -0.060 0.000 1.061 354 A CA 0.114 52.107 52.037 -0.073 0.000 0.758 354 A CB 0.287 19.238 19.000 -0.081 0.000 0.991 354 A HN 0.313 nan 8.150 nan 0.000 0.502 355 E N 2.007 122.170 120.200 -0.061 0.000 2.104 355 E HA 0.064 4.412 4.350 -0.002 0.000 0.278 355 E C -0.522 176.049 176.600 -0.049 0.000 1.127 355 E CA 0.252 56.623 56.400 -0.048 0.000 0.897 355 E CB 0.073 29.746 29.700 -0.045 0.000 1.043 355 E HN 0.650 nan 8.360 nan 0.000 0.410 356 D N 2.622 122.998 120.400 -0.042 0.000 2.870 356 D HA -0.244 4.395 4.640 -0.002 0.000 0.228 356 D C 0.904 177.169 176.300 -0.059 0.000 1.147 356 D CA 0.372 54.348 54.000 -0.040 0.000 0.757 356 D CB -1.142 39.642 40.800 -0.026 0.000 1.091 356 D HN 0.411 nan 8.370 nan 0.000 0.429 357 L N -0.375 120.803 121.223 -0.075 0.000 2.418 357 L HA 0.310 4.649 4.340 -0.002 0.000 0.218 357 L C 0.650 177.458 176.870 -0.104 0.000 1.125 357 L CA 1.046 55.827 54.840 -0.099 0.000 0.835 357 L CB 0.443 42.438 42.059 -0.105 0.000 0.953 357 L HN 0.302 nan 8.230 nan 0.000 0.454 358 I N -0.123 120.384 120.570 -0.105 0.000 2.775 358 I HA 0.363 4.532 4.170 -0.002 0.000 0.295 358 I C -2.485 173.535 176.117 -0.161 0.000 1.287 358 I CA -1.873 59.334 61.300 -0.154 0.000 1.029 358 I CB 2.261 40.153 38.000 -0.181 0.000 1.282 358 I HN -0.098 nan 8.210 nan 0.000 0.426 359 P HA 0.216 nan 4.420 nan 0.000 0.276 359 P C 0.168 177.343 177.300 -0.207 0.000 1.252 359 P CA -0.145 62.848 63.100 -0.178 0.000 0.802 359 P CB 0.961 32.560 31.700 -0.168 0.000 1.035 360 E N 1.634 121.831 120.200 -0.005 0.000 2.070 360 E HA -0.185 4.164 4.350 -0.002 0.000 0.197 360 E C 1.381 178.035 176.600 0.090 0.000 1.004 360 E CA 1.450 57.889 56.400 0.065 0.000 0.805 360 E CB -0.366 29.421 29.700 0.144 0.000 0.744 360 E HN 0.622 nan 8.360 nan 0.000 0.451 361 W N 0.047 121.403 121.300 0.093 0.000 2.632 361 W HA -0.039 4.620 4.660 -0.002 0.000 0.248 361 W C 0.591 177.190 176.519 0.133 0.000 1.259 361 W CA 0.192 57.608 57.345 0.119 0.000 1.288 361 W CB -0.402 29.149 29.460 0.152 0.000 1.136 361 W HN 0.088 nan 8.180 nan 0.000 0.640 362 L N 2.000 122.995 121.223 -0.379 0.000 2.959 362 L HA 0.021 4.359 4.340 -0.002 0.000 0.259 362 L C 2.558 179.079 176.870 -0.580 0.000 1.185 362 L CA 0.469 54.927 54.840 -0.636 0.000 0.998 362 L CB -0.098 41.445 42.059 -0.860 0.000 1.337 362 L HN -0.092 nan 8.230 nan 0.000 0.555 363 S N 0.635 116.231 115.700 -0.174 0.000 2.462 363 S HA -0.241 4.227 4.470 -0.002 0.000 0.243 363 S C 1.719 176.361 174.600 0.071 0.000 1.003 363 S CA 1.187 59.394 58.200 0.011 0.000 0.970 363 S CB -0.756 62.584 63.200 0.234 0.000 0.762 363 S HN 0.587 nan 8.310 nan 0.000 0.510 364 F N 1.138 121.059 119.950 -0.049 0.000 2.802 364 F HA 0.478 5.004 4.527 -0.002 0.000 0.300 364 F C 0.373 176.153 175.800 -0.034 0.000 1.168 364 F CA -0.738 57.159 58.000 -0.172 0.000 1.433 364 F CB -0.695 38.132 39.000 -0.288 0.000 1.115 364 F HN -0.054 nan 8.300 nan 0.000 0.582 365 V N 2.263 121.845 119.914 -0.555 0.000 2.649 365 V HA 0.219 4.338 4.120 -0.002 0.000 0.292 365 V C 0.071 176.174 176.094 0.015 0.000 1.055 365 V CA -0.743 61.365 62.300 -0.319 0.000 1.023 365 V CB 1.251 32.783 31.823 -0.485 0.000 0.992 365 V HN 0.204 nan 8.190 nan 0.000 0.480 366 K N 2.416 122.937 120.400 0.201 0.000 2.375 366 K HA 0.811 5.130 4.320 -0.002 0.000 0.249 366 K C 0.183 177.023 176.600 0.400 0.000 0.942 366 K CA -0.121 56.337 56.287 0.286 0.000 0.806 366 K CB 2.349 35.060 32.500 0.351 0.000 1.227 366 K HN 0.966 nan 8.250 nan 0.000 0.430 367 G N 0.077 109.061 108.800 0.307 0.000 2.439 367 G HA2 0.160 4.118 3.960 -0.002 0.000 0.186 367 G HA3 0.160 4.118 3.960 -0.002 0.000 0.186 367 G C -1.690 173.322 174.900 0.187 0.000 1.260 367 G CA -0.365 44.961 45.100 0.376 0.000 1.020 367 G HN 0.499 nan 8.290 nan 0.000 0.470 368 V N -1.884 118.063 119.914 0.056 0.000 2.841 368 V HA 0.876 4.995 4.120 -0.002 0.000 0.310 368 V C -0.460 175.491 176.094 -0.239 0.000 1.090 368 V CA -1.007 61.203 62.300 -0.151 0.000 0.930 368 V CB 1.454 32.941 31.823 -0.560 0.000 1.014 368 V HN 1.094 nan 8.190 nan 0.000 0.425 369 V N 2.151 121.966 119.914 -0.165 0.000 2.588 369 V HA 0.600 4.718 4.120 -0.002 0.000 0.304 369 V C -1.227 174.827 176.094 -0.067 0.000 1.042 369 V CA -0.112 62.122 62.300 -0.109 0.000 0.877 369 V CB 1.984 33.758 31.823 -0.082 0.000 0.996 369 V HN 1.056 nan 8.190 nan 0.000 0.425 370 D N 2.916 123.323 120.400 0.012 0.000 2.446 370 D HA 0.274 4.913 4.640 -0.002 0.000 0.251 370 D C -0.146 176.286 176.300 0.219 0.000 1.137 370 D CA 0.063 54.159 54.000 0.159 0.000 0.890 370 D CB 1.713 42.685 40.800 0.287 0.000 1.071 370 D HN 0.493 nan 8.370 nan 0.000 0.528 371 S N 2.557 118.341 115.700 0.140 0.000 2.580 371 S HA 0.147 4.616 4.470 -0.002 0.000 0.274 371 S C 1.078 175.763 174.600 0.141 0.000 1.329 371 S CA -0.214 58.062 58.200 0.128 0.000 1.036 371 S CB 1.017 64.222 63.200 0.009 0.000 0.919 371 S HN 0.343 nan 8.310 nan 0.000 0.515 372 E N 1.966 122.255 120.200 0.148 0.000 2.415 372 E HA 0.059 4.408 4.350 -0.002 0.000 0.197 372 E C 0.379 177.026 176.600 0.079 0.000 1.007 372 E CA 0.484 56.952 56.400 0.112 0.000 0.890 372 E CB 0.156 29.920 29.700 0.107 0.000 0.891 372 E HN 0.728 nan 8.360 nan 0.000 0.496 373 D N -0.029 120.413 120.400 0.071 0.000 2.423 373 D HA 0.071 4.709 4.640 -0.002 0.000 0.208 373 D C 0.746 177.060 176.300 0.024 0.000 1.068 373 D CA -0.101 53.928 54.000 0.047 0.000 0.860 373 D CB 1.168 41.999 40.800 0.052 0.000 0.992 373 D HN 0.084 nan 8.370 nan 0.000 0.504 374 L N 3.963 125.193 121.223 0.012 0.000 2.513 374 L HA 0.101 4.440 4.340 -0.002 0.000 0.272 374 L C -1.976 174.891 176.870 -0.006 0.000 1.187 374 L CA -1.066 53.769 54.840 -0.010 0.000 0.895 374 L CB 0.261 42.301 42.059 -0.032 0.000 1.147 374 L HN -0.209 nan 8.230 nan 0.000 0.483 375 P HA 0.219 nan 4.420 nan 0.000 0.279 375 P C -0.840 176.450 177.300 -0.017 0.000 1.239 375 P CA -0.317 62.778 63.100 -0.008 0.000 0.789 375 P CB 1.036 32.732 31.700 -0.007 0.000 0.933 376 L N 2.640 123.855 121.223 -0.015 0.000 2.360 376 L HA 0.326 4.665 4.340 -0.002 0.000 0.271 376 L C 0.940 177.798 176.870 -0.019 0.000 1.057 376 L CA -0.759 54.067 54.840 -0.023 0.000 0.803 376 L CB 0.221 42.267 42.059 -0.021 0.000 1.207 376 L HN 0.447 nan 8.230 nan 0.000 0.445 377 N N 1.611 120.296 118.700 -0.025 0.000 2.716 377 N HA -0.207 4.531 4.740 -0.002 0.000 0.250 377 N C -0.839 174.662 175.510 -0.015 0.000 1.033 377 N CA 0.700 53.739 53.050 -0.019 0.000 0.727 377 N CB -1.002 37.476 38.487 -0.015 0.000 0.950 377 N HN 0.467 nan 8.380 nan 0.000 0.541 378 L N 0.374 121.587 121.223 -0.016 0.000 2.322 378 L HA 0.271 4.610 4.340 -0.002 0.000 0.279 378 L C 1.014 177.876 176.870 -0.014 0.000 1.036 378 L CA -0.435 54.398 54.840 -0.013 0.000 0.807 378 L CB 1.713 43.765 42.059 -0.012 0.000 1.226 378 L HN 0.206 nan 8.230 nan 0.000 0.433 379 S N 2.577 118.271 115.700 -0.010 0.000 2.561 379 S HA -0.090 4.379 4.470 -0.002 0.000 0.294 379 S C 1.182 175.775 174.600 -0.011 0.000 1.294 379 S CA 0.169 58.363 58.200 -0.010 0.000 1.055 379 S CB 0.503 63.699 63.200 -0.007 0.000 0.819 379 S HN 0.712 nan 8.310 nan 0.000 0.503 380 R N 1.781 122.273 120.500 -0.012 0.000 2.341 380 R HA -0.046 4.293 4.340 -0.002 0.000 0.213 380 R C 2.131 178.425 176.300 -0.009 0.000 1.082 380 R CA 1.517 57.609 56.100 -0.012 0.000 1.017 380 R CB -0.120 30.172 30.300 -0.013 0.000 0.860 380 R HN 0.899 nan 8.270 nan 0.000 0.473 381 E N -0.528 119.667 120.200 -0.007 0.000 2.208 381 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 381 E C -0.132 176.466 176.600 -0.004 0.000 0.988 381 E CA 0.414 56.811 56.400 -0.005 0.000 0.828 381 E CB 0.267 29.965 29.700 -0.004 0.000 0.763 381 E HN 0.085 nan 8.360 nan 0.000 0.478 382 M N 2.056 121.653 119.600 -0.006 0.000 2.685 382 M HA 0.060 4.538 4.480 -0.002 0.000 0.316 382 M C 0.464 176.760 176.300 -0.006 0.000 1.523 382 M CA 0.335 55.632 55.300 -0.005 0.000 1.472 382 M CB 0.150 32.746 32.600 -0.006 0.000 1.525 382 M HN 0.209 nan 8.290 nan 0.000 0.471 383 L N 1.923 123.144 121.223 -0.004 0.000 2.551 383 L HA -0.200 4.138 4.340 -0.002 0.000 0.228 383 L C 2.191 179.059 176.870 -0.004 0.000 1.153 383 L CA 0.375 55.213 54.840 -0.004 0.000 0.851 383 L CB -0.499 41.559 42.059 -0.002 0.000 0.959 383 L HN 0.654 nan 8.230 nan 0.000 0.451 384 Q N 1.079 120.877 119.800 -0.003 0.000 2.112 384 Q HA -0.304 4.035 4.340 -0.002 0.000 0.206 384 Q C 2.003 178.000 176.000 -0.006 0.000 0.987 384 Q CA 1.998 57.800 55.803 -0.002 0.000 0.858 384 Q CB -0.522 28.216 28.738 0.000 0.000 0.905 384 Q HN 0.691 nan 8.270 nan 0.000 0.420 385 Q N 0.645 120.439 119.800 -0.011 0.000 2.079 385 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 385 Q C 1.736 177.722 176.000 -0.023 0.000 0.974 385 Q CA 1.318 57.111 55.803 -0.018 0.000 0.840 385 Q CB -0.441 28.284 28.738 -0.022 0.000 0.898 385 Q HN 0.459 nan 8.270 nan 0.000 0.430 386 N N 1.039 119.727 118.700 -0.019 0.000 2.104 386 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 386 N C 1.657 177.157 175.510 -0.017 0.000 1.024 386 N CA 1.390 54.428 53.050 -0.020 0.000 0.853 386 N CB -0.087 38.392 38.487 -0.013 0.000 1.008 386 N HN 0.288 nan 8.380 nan 0.000 0.424 387 K N 1.497 121.891 120.400 -0.010 0.000 2.009 387 K HA -0.076 4.243 4.320 -0.002 0.000 0.210 387 K C 2.270 178.866 176.600 -0.008 0.000 1.049 387 K CA 0.761 57.045 56.287 -0.004 0.000 0.929 387 K CB -0.865 31.636 32.500 0.002 0.000 0.714 387 K HN 0.233 nan 8.250 nan 0.000 0.440 388 I N 1.110 121.674 120.570 -0.011 0.000 2.151 388 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 388 I C 2.690 178.779 176.117 -0.046 0.000 1.080 388 I CA 1.252 62.542 61.300 -0.017 0.000 1.339 388 I CB -0.269 37.722 38.000 -0.015 0.000 1.039 388 I HN 0.085 nan 8.210 nan 0.000 0.409 389 M N 0.778 120.344 119.600 -0.056 0.000 2.106 389 M HA -0.273 4.206 4.480 -0.002 0.000 0.259 389 M C 2.185 178.444 176.300 -0.069 0.000 1.068 389 M CA 1.869 57.121 55.300 -0.080 0.000 1.100 389 M CB -0.439 32.122 32.600 -0.065 0.000 1.351 389 M HN -0.002 nan 8.290 nan 0.000 0.404 390 K N -0.776 119.602 120.400 -0.037 0.000 2.211 390 K HA -0.103 4.215 4.320 -0.002 0.000 0.203 390 K C 1.656 178.250 176.600 -0.011 0.000 1.050 390 K CA 1.582 57.858 56.287 -0.019 0.000 0.945 390 K CB -0.121 32.377 32.500 -0.003 0.000 0.732 390 K HN 0.458 nan 8.250 nan 0.000 0.451 391 V N -1.735 118.173 119.914 -0.010 0.000 2.992 391 V HA 0.006 4.125 4.120 -0.002 0.000 0.250 391 V C 1.830 177.935 176.094 0.020 0.000 1.090 391 V CA 0.574 62.887 62.300 0.022 0.000 1.101 391 V CB -0.236 31.613 31.823 0.043 0.000 0.743 391 V HN 0.145 nan 8.190 nan 0.000 0.468 392 I N 1.004 121.526 120.570 -0.080 0.000 2.226 392 I HA -0.204 3.964 4.170 -0.002 0.000 0.245 392 I C 2.883 178.906 176.117 -0.158 0.000 1.100 392 I CA 2.381 63.514 61.300 -0.278 0.000 1.374 392 I CB -0.418 37.269 38.000 -0.522 0.000 1.057 392 I HN 0.346 nan 8.210 nan 0.000 0.413 393 R N 1.554 121.992 120.500 -0.103 0.000 2.083 393 R HA -0.219 4.120 4.340 -0.002 0.000 0.237 393 R C 2.252 178.550 176.300 -0.002 0.000 1.137 393 R CA 1.759 57.823 56.100 -0.060 0.000 0.951 393 R CB -0.137 30.131 30.300 -0.054 0.000 0.851 393 R HN 0.219 nan 8.270 nan 0.000 0.434 394 K N 0.156 120.570 120.400 0.024 0.000 2.026 394 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 394 K C 2.081 178.714 176.600 0.055 0.000 1.048 394 K CA 1.718 58.032 56.287 0.045 0.000 0.929 394 K CB -0.190 32.339 32.500 0.047 0.000 0.713 394 K HN 0.335 nan 8.250 nan 0.000 0.439 395 N N 0.983 119.743 118.700 0.101 0.000 2.018 395 N HA -0.202 4.537 4.740 -0.002 0.000 0.196 395 N C 1.825 177.387 175.510 0.087 0.000 1.043 395 N CA 1.485 54.614 53.050 0.132 0.000 0.856 395 N CB -0.213 38.490 38.487 0.359 0.000 1.042 395 N HN 0.093 nan 8.380 nan 0.000 0.423 396 I N 1.416 122.098 120.570 0.188 0.000 2.113 396 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 396 I C 2.446 178.539 176.117 -0.041 0.000 1.057 396 I CA 1.258 62.646 61.300 0.147 0.000 1.314 396 I CB -1.454 36.600 38.000 0.089 0.000 1.022 396 I HN -0.043 nan 8.210 nan 0.000 0.408 397 V N 0.762 120.650 119.914 -0.044 0.000 2.407 397 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 397 V C 2.633 178.689 176.094 -0.062 0.000 1.055 397 V CA 1.819 64.088 62.300 -0.051 0.000 1.049 397 V CB -0.806 31.048 31.823 0.051 0.000 0.662 397 V HN 0.415 nan 8.190 nan 0.000 0.455 398 K N 0.061 120.419 120.400 -0.070 0.000 1.985 398 K HA -0.195 4.123 4.320 -0.002 0.000 0.210 398 K C 2.381 178.846 176.600 -0.225 0.000 1.047 398 K CA 1.376 57.598 56.287 -0.108 0.000 0.932 398 K CB -0.151 32.291 32.500 -0.097 0.000 0.716 398 K HN 0.236 nan 8.250 nan 0.000 0.439 399 K N 0.916 121.108 120.400 -0.347 0.000 2.113 399 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 399 K C 2.192 178.542 176.600 -0.416 0.000 1.047 399 K CA 1.118 57.101 56.287 -0.506 0.000 0.928 399 K CB -0.342 31.537 32.500 -1.036 0.000 0.716 399 K HN 0.246 nan 8.250 nan 0.000 0.446 400 L N 0.416 121.405 121.223 -0.390 0.000 2.005 400 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 400 L C 2.448 178.647 176.870 -1.119 0.000 1.072 400 L CA 0.957 55.431 54.840 -0.610 0.000 0.744 400 L CB -0.360 41.426 42.059 -0.455 0.000 0.895 400 L HN 0.089 nan 8.230 nan 0.000 0.433 401 I N -0.123 120.036 120.570 -0.685 0.000 2.151 401 I HA -0.380 3.788 4.170 -0.002 0.000 0.243 401 I C 2.566 178.477 176.117 -0.344 0.000 1.080 401 I CA 1.649 62.702 61.300 -0.411 0.000 1.339 401 I CB -0.365 37.613 38.000 -0.036 0.000 1.039 401 I HN 0.376 nan 8.210 nan 0.000 0.409 402 E N 1.066 121.087 120.200 -0.297 0.000 2.136 402 E HA -0.324 4.025 4.350 -0.002 0.000 0.202 402 E C 2.153 178.586 176.600 -0.278 0.000 1.019 402 E CA 1.840 58.099 56.400 -0.236 0.000 0.819 402 E CB -0.074 29.487 29.700 -0.232 0.000 0.739 402 E HN 0.542 nan 8.360 nan 0.000 0.458 403 A N 0.057 122.618 122.820 -0.432 0.000 1.897 403 A HA -0.104 4.215 4.320 -0.002 0.000 0.215 403 A C 1.852 179.167 177.584 -0.448 0.000 1.181 403 A CA 1.219 52.967 52.037 -0.482 0.000 0.620 403 A CB -0.719 18.003 19.000 -0.464 0.000 0.821 403 A HN 0.334 nan 8.150 nan 0.000 0.443 404 F N 1.081 120.816 119.950 -0.359 0.000 2.126 404 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 404 F C 2.180 177.830 175.800 -0.250 0.000 1.096 404 F CA 0.900 58.625 58.000 -0.458 0.000 1.255 404 F CB -1.371 37.470 39.000 -0.265 0.000 0.997 404 F HN 0.204 nan 8.300 nan 0.000 0.479 405 N N 0.405 119.124 118.700 0.032 0.000 2.192 405 N HA -0.216 4.523 4.740 -0.002 0.000 0.188 405 N C 1.901 177.384 175.510 -0.044 0.000 1.013 405 N CA 1.455 54.510 53.050 0.008 0.000 0.863 405 N CB -0.384 38.093 38.487 -0.017 0.000 0.990 405 N HN 0.447 nan 8.380 nan 0.000 0.430 406 E N 0.565 120.697 120.200 -0.113 0.000 2.158 406 E HA 0.070 4.419 4.350 -0.002 0.000 0.191 406 E C 1.923 178.474 176.600 -0.081 0.000 0.982 406 E CA 0.496 56.837 56.400 -0.098 0.000 0.823 406 E CB -0.062 29.567 29.700 -0.119 0.000 0.766 406 E HN 0.303 nan 8.360 nan 0.000 0.468 407 I N 0.662 121.129 120.570 -0.172 0.000 2.315 407 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 407 I C 2.391 178.586 176.117 0.130 0.000 1.117 407 I CA 0.784 62.047 61.300 -0.060 0.000 1.404 407 I CB -0.406 37.462 38.000 -0.220 0.000 1.071 407 I HN 0.212 nan 8.210 nan 0.000 0.419 408 A N 0.687 123.592 122.820 0.142 0.000 1.948 408 A HA -0.276 4.042 4.320 -0.002 0.000 0.220 408 A C 2.167 179.682 177.584 -0.115 0.000 1.177 408 A CA 1.912 53.933 52.037 -0.027 0.000 0.636 408 A CB -0.634 18.292 19.000 -0.124 0.000 0.815 408 A HN 0.455 nan 8.150 nan 0.000 0.449 409 E N -0.319 119.858 120.200 -0.038 0.000 2.118 409 E HA -0.166 4.182 4.350 -0.002 0.000 0.195 409 E C 0.254 176.856 176.600 0.003 0.000 0.992 409 E CA 0.943 57.328 56.400 -0.025 0.000 0.804 409 E CB 0.015 29.716 29.700 0.001 0.000 0.741 409 E HN 0.564 nan 8.360 nan 0.000 0.458 410 D N -0.635 119.797 120.400 0.052 0.000 2.317 410 D HA 0.016 4.655 4.640 -0.002 0.000 0.234 410 D C 0.931 177.294 176.300 0.105 0.000 1.112 410 D CA 0.016 54.062 54.000 0.075 0.000 0.840 410 D CB 1.391 42.253 40.800 0.103 0.000 1.078 410 D HN -0.017 nan 8.370 nan 0.000 0.486 411 S N 3.832 119.573 115.700 0.068 0.000 2.359 411 S HA -0.247 4.221 4.470 -0.002 0.000 0.222 411 S C 1.433 176.119 174.600 0.144 0.000 1.038 411 S CA 1.305 59.556 58.200 0.085 0.000 1.051 411 S CB -0.339 62.888 63.200 0.045 0.000 0.944 411 S HN 0.624 nan 8.310 nan 0.000 0.433 412 E N 0.592 120.858 120.200 0.111 0.000 2.077 412 E HA -0.195 4.153 4.350 -0.002 0.000 0.193 412 E C 2.465 179.148 176.600 0.137 0.000 0.989 412 E CA 1.410 57.876 56.400 0.109 0.000 0.800 412 E CB -0.249 29.498 29.700 0.078 0.000 0.746 412 E HN 0.532 nan 8.360 nan 0.000 0.452 413 Q N 0.229 120.120 119.800 0.152 0.000 2.030 413 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 413 Q C 1.807 177.940 176.000 0.222 0.000 0.986 413 Q CA 1.529 57.435 55.803 0.170 0.000 0.843 413 Q CB -0.415 28.427 28.738 0.173 0.000 0.904 413 Q HN 0.291 nan 8.270 nan 0.000 0.420 414 F N 1.064 121.078 119.950 0.107 0.000 2.126 414 F HA -0.222 4.303 4.527 -0.002 0.000 0.299 414 F C 2.147 178.069 175.800 0.204 0.000 1.096 414 F CA 1.972 60.065 58.000 0.154 0.000 1.255 414 F CB -0.192 38.855 39.000 0.079 0.000 0.997 414 F HN 0.232 nan 8.300 nan 0.000 0.479 415 E N 0.494 120.882 120.200 0.313 0.000 2.108 415 E HA -0.307 4.041 4.350 -0.002 0.000 0.203 415 E C 2.111 178.758 176.600 0.079 0.000 1.022 415 E CA 2.129 58.646 56.400 0.195 0.000 0.823 415 E CB -0.080 29.708 29.700 0.146 0.000 0.744 415 E HN 0.458 nan 8.360 nan 0.000 0.456 416 K N -0.027 120.411 120.400 0.065 0.000 2.076 416 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 416 K C 2.151 178.711 176.600 -0.067 0.000 1.051 416 K CA 0.890 57.172 56.287 -0.008 0.000 0.949 416 K CB -0.979 31.526 32.500 0.008 0.000 0.726 416 K HN 0.188 nan 8.250 nan 0.000 0.443 417 F N 1.868 121.734 119.950 -0.139 0.000 2.091 417 F HA -0.298 4.228 4.527 -0.002 0.000 0.299 417 F C 2.419 178.035 175.800 -0.306 0.000 1.103 417 F CA 1.551 59.455 58.000 -0.160 0.000 1.228 417 F CB -0.436 38.435 39.000 -0.215 0.000 0.984 417 F HN 0.012 nan 8.300 nan 0.000 0.477 418 Y N 0.302 120.298 120.300 -0.507 0.000 2.181 418 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 418 Y C 2.952 178.601 175.900 -0.419 0.000 1.146 418 Y CA 1.796 59.575 58.100 -0.533 0.000 1.164 418 Y CB -1.044 37.166 38.460 -0.416 0.000 0.982 418 Y HN 0.204 nan 8.280 nan 0.000 0.515 419 S N -0.548 114.982 115.700 -0.283 0.000 2.419 419 S HA -0.181 4.287 4.470 -0.002 0.000 0.235 419 S C 1.993 176.292 174.600 -0.502 0.000 1.019 419 S CA 1.239 59.263 58.200 -0.294 0.000 0.982 419 S CB -0.522 62.581 63.200 -0.162 0.000 0.789 419 S HN 0.550 nan 8.310 nan 0.000 0.490 420 A N -0.959 121.413 122.820 -0.747 0.000 2.063 420 A HA 0.457 4.775 4.320 -0.002 0.000 0.211 420 A C 1.197 177.902 177.584 -1.466 0.000 1.177 420 A CA 0.180 51.509 52.037 -1.180 0.000 0.759 420 A CB -0.112 17.922 19.000 -1.610 0.000 0.857 420 A HN 0.599 nan 8.150 nan 0.000 0.468 421 F N -0.414 118.977 119.950 -0.931 0.000 2.781 421 F HA 0.073 4.599 4.527 -0.002 0.000 0.322 421 F C 2.164 177.474 175.800 -0.815 0.000 1.108 421 F CA 0.363 57.750 58.000 -1.022 0.000 1.179 421 F CB 0.435 38.512 39.000 -1.540 0.000 1.072 421 F HN 0.221 nan 8.300 nan 0.000 0.545 422 S N 1.178 116.393 115.700 -0.808 0.000 2.389 422 S HA -0.328 4.141 4.470 -0.002 0.000 0.231 422 S C 1.767 176.171 174.600 -0.327 0.000 1.052 422 S CA 1.911 59.592 58.200 -0.866 0.000 1.053 422 S CB -0.503 61.953 63.200 -1.239 0.000 0.886 422 S HN 0.522 nan 8.310 nan 0.000 0.456 423 K N 1.678 121.947 120.400 -0.218 0.000 2.167 423 K HA 0.116 4.434 4.320 -0.002 0.000 0.203 423 K C 1.928 178.577 176.600 0.082 0.000 1.052 423 K CA 1.232 57.521 56.287 0.003 0.000 0.956 423 K CB -0.423 32.107 32.500 0.050 0.000 0.735 423 K HN 0.405 nan 8.250 nan 0.000 0.451 424 N N 1.370 120.094 118.700 0.039 0.000 2.058 424 N HA -0.111 4.628 4.740 -0.002 0.000 0.191 424 N C 1.639 177.301 175.510 0.255 0.000 1.037 424 N CA 1.110 54.304 53.050 0.239 0.000 0.848 424 N CB -0.145 38.551 38.487 0.349 0.000 1.021 424 N HN -0.018 nan 8.380 nan 0.000 0.422 425 I N 1.451 122.099 120.570 0.130 0.000 2.145 425 I HA -0.310 3.858 4.170 -0.002 0.000 0.244 425 I C 1.822 177.953 176.117 0.024 0.000 1.075 425 I CA 1.624 62.983 61.300 0.098 0.000 1.332 425 I CB -0.945 37.123 38.000 0.113 0.000 1.033 425 I HN 0.226 nan 8.210 nan 0.000 0.410 426 K N -0.034 120.411 120.400 0.074 0.000 2.057 426 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 426 K C 2.146 178.809 176.600 0.105 0.000 1.050 426 K CA 0.704 57.062 56.287 0.118 0.000 0.935 426 K CB -0.170 32.423 32.500 0.154 0.000 0.715 426 K HN 0.224 nan 8.250 nan 0.000 0.439 427 L N 0.736 122.034 121.223 0.125 0.000 2.027 427 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 427 L C 2.139 178.946 176.870 -0.105 0.000 1.074 427 L CA 1.965 56.893 54.840 0.147 0.000 0.745 427 L CB -1.220 41.026 42.059 0.312 0.000 0.898 427 L HN 0.317 nan 8.230 nan 0.000 0.433 428 G N -0.319 108.157 108.800 -0.540 0.000 2.476 428 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 428 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 428 G C 1.648 176.151 174.900 -0.662 0.000 1.164 428 G CA 1.250 45.424 45.100 -1.543 0.000 0.768 428 G HN 0.340 nan 8.290 nan 0.000 0.560 429 V N 0.594 120.323 119.914 -0.310 0.000 2.324 429 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 429 V C 2.413 178.486 176.094 -0.035 0.000 1.060 429 V CA 2.552 64.791 62.300 -0.101 0.000 1.042 429 V CB -0.719 31.124 31.823 0.033 0.000 0.650 429 V HN 0.679 nan 8.190 nan 0.000 0.450 430 H N -0.268 118.772 119.070 -0.050 0.000 2.357 430 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 430 H C 2.298 177.634 175.328 0.013 0.000 1.082 430 H CA 1.818 57.884 56.048 0.031 0.000 1.342 430 H CB 0.236 30.046 29.762 0.079 0.000 1.389 430 H HN 0.370 nan 8.280 nan 0.000 0.511 431 E N 0.107 120.325 120.200 0.029 0.000 2.057 431 E HA -0.050 4.298 4.350 -0.002 0.000 0.190 431 E C 0.246 176.851 176.600 0.008 0.000 0.969 431 E CA 0.327 56.760 56.400 0.056 0.000 0.812 431 E CB -0.238 29.563 29.700 0.169 0.000 0.777 431 E HN 0.448 nan 8.360 nan 0.000 0.455 432 D N 0.752 121.129 120.400 -0.039 0.000 2.312 432 D HA -0.007 4.632 4.640 -0.002 0.000 0.252 432 D C 0.735 177.037 176.300 0.004 0.000 1.150 432 D CA 0.267 54.295 54.000 0.046 0.000 0.870 432 D CB 1.621 42.488 40.800 0.111 0.000 1.153 432 D HN -0.060 nan 8.370 nan 0.000 0.457 433 T N 2.517 117.086 114.554 0.024 0.000 3.009 433 T HA -0.051 4.298 4.350 -0.002 0.000 0.258 433 T C 1.516 176.221 174.700 0.007 0.000 1.063 433 T CA 0.956 63.057 62.100 0.001 0.000 1.139 433 T CB 0.186 69.055 68.868 0.002 0.000 0.890 433 T HN 0.374 nan 8.240 nan 0.000 0.471 434 Q N 0.711 120.528 119.800 0.029 0.000 2.020 434 Q HA 0.044 4.383 4.340 -0.002 0.000 0.198 434 Q C 1.703 177.718 176.000 0.025 0.000 0.974 434 Q CA 1.068 56.886 55.803 0.026 0.000 0.829 434 Q CB -0.099 28.663 28.738 0.041 0.000 0.894 434 Q HN 0.500 nan 8.270 nan 0.000 0.433 435 N N 0.674 119.403 118.700 0.049 0.000 2.398 435 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 435 N C 1.403 176.929 175.510 0.027 0.000 1.122 435 N CA 0.093 53.177 53.050 0.057 0.000 0.866 435 N CB 0.069 38.631 38.487 0.125 0.000 0.970 435 N HN 0.200 nan 8.380 nan 0.000 0.462 436 R N 1.588 122.086 120.500 -0.003 0.000 2.133 436 R HA -0.230 4.109 4.340 -0.002 0.000 0.245 436 R C 1.992 178.296 176.300 0.008 0.000 1.137 436 R CA 2.073 58.161 56.100 -0.020 0.000 0.947 436 R CB -0.235 30.049 30.300 -0.028 0.000 0.865 436 R HN 0.169 nan 8.270 nan 0.000 0.437 437 A N 0.184 123.002 122.820 -0.003 0.000 1.883 437 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 437 A C 2.366 179.964 177.584 0.023 0.000 1.186 437 A CA 2.059 54.086 52.037 -0.018 0.000 0.624 437 A CB -0.924 18.039 19.000 -0.062 0.000 0.822 437 A HN 0.616 nan 8.150 nan 0.000 0.444 438 A N -0.738 122.104 122.820 0.036 0.000 1.929 438 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 438 A C 2.145 179.802 177.584 0.122 0.000 1.176 438 A CA 1.205 53.282 52.037 0.067 0.000 0.628 438 A CB -0.501 18.532 19.000 0.055 0.000 0.816 438 A HN 0.452 nan 8.150 nan 0.000 0.444 439 L N -0.596 120.697 121.223 0.118 0.000 2.083 439 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 439 L C 3.101 180.065 176.870 0.158 0.000 1.083 439 L CA 0.922 55.849 54.840 0.145 0.000 0.752 439 L CB -0.590 41.496 42.059 0.046 0.000 0.899 439 L HN 0.443 nan 8.230 nan 0.000 0.433 440 A N 0.341 123.251 122.820 0.149 0.000 1.915 440 A HA -0.325 3.994 4.320 -0.002 0.000 0.220 440 A C 2.294 179.991 177.584 0.188 0.000 1.198 440 A CA 2.292 54.441 52.037 0.186 0.000 0.647 440 A CB -0.559 18.605 19.000 0.274 0.000 0.825 440 A HN 0.338 nan 8.150 nan 0.000 0.456 441 K N -0.928 119.608 120.400 0.228 0.000 2.218 441 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 441 K C 1.509 178.179 176.600 0.117 0.000 1.046 441 K CA 1.312 57.711 56.287 0.187 0.000 0.933 441 K CB -0.286 32.315 32.500 0.168 0.000 0.728 441 K HN 0.544 nan 8.250 nan 0.000 0.454 442 L N 0.583 121.911 121.223 0.175 0.000 2.529 442 L HA 0.087 4.426 4.340 -0.002 0.000 0.223 442 L C 0.537 177.547 176.870 0.233 0.000 1.113 442 L CA -0.246 54.747 54.840 0.256 0.000 0.861 442 L CB 0.016 42.311 42.059 0.394 0.000 1.012 442 L HN 0.061 nan 8.230 nan 0.000 0.461 443 L N -0.159 121.139 121.223 0.125 0.000 2.474 443 L HA 0.175 4.514 4.340 -0.002 0.000 0.259 443 L C 0.160 176.863 176.870 -0.279 0.000 1.232 443 L CA 0.205 55.032 54.840 -0.021 0.000 0.821 443 L CB 0.269 42.314 42.059 -0.023 0.000 1.108 443 L HN 0.068 nan 8.230 nan 0.000 0.495 444 R N -0.027 120.106 120.500 -0.611 0.000 2.579 444 R HA 0.541 4.880 4.340 -0.002 0.000 0.260 444 R C -1.977 173.938 176.300 -0.641 0.000 1.103 444 R CA -0.531 55.230 56.100 -0.566 0.000 0.942 444 R CB 1.415 31.267 30.300 -0.746 0.000 1.251 444 R HN 0.429 nan 8.270 nan 0.000 0.450 445 Y N 0.605 120.894 120.300 -0.018 0.000 2.609 445 Y HA 0.405 4.954 4.550 -0.002 0.000 0.336 445 Y C -0.074 175.834 175.900 0.014 0.000 1.129 445 Y CA -1.296 56.818 58.100 0.024 0.000 1.040 445 Y CB 2.059 40.518 38.460 -0.002 0.000 1.310 445 Y HN 0.430 nan 8.280 nan 0.000 0.460 446 N N 1.033 119.885 118.700 0.253 0.000 2.467 446 N HA 0.443 5.182 4.740 -0.002 0.000 0.262 446 N C -0.587 174.835 175.510 -0.147 0.000 1.234 446 N CA 0.091 53.227 53.050 0.144 0.000 0.952 446 N CB 1.641 40.312 38.487 0.307 0.000 1.158 446 N HN 0.699 nan 8.380 nan 0.000 0.463 447 S N -2.100 113.379 115.700 -0.369 0.000 2.671 447 S HA 0.305 4.773 4.470 -0.002 0.000 0.277 447 S C 1.074 175.261 174.600 -0.687 0.000 1.165 447 S CA -0.349 57.389 58.200 -0.769 0.000 0.822 447 S CB 0.791 63.854 63.200 -0.229 0.000 1.150 447 S HN 0.546 nan 8.310 nan 0.000 0.479 448 T N 0.092 114.326 114.554 -0.533 0.000 2.684 448 T HA -0.084 4.264 4.350 -0.002 0.000 0.267 448 T C 1.308 175.999 174.700 -0.014 0.000 1.036 448 T CA 1.432 63.494 62.100 -0.062 0.000 1.148 448 T CB -0.699 68.195 68.868 0.044 0.000 0.863 448 T HN 0.666 nan 8.240 nan 0.000 0.436 449 K N 0.811 121.181 120.400 -0.051 0.000 2.459 449 K HA 0.252 4.570 4.320 -0.002 0.000 0.193 449 K C 0.691 177.279 176.600 -0.019 0.000 1.030 449 K CA 0.084 56.354 56.287 -0.028 0.000 1.026 449 K CB 0.349 32.818 32.500 -0.051 0.000 0.809 449 K HN 0.191 nan 8.250 nan 0.000 0.504 450 S N 0.593 116.276 115.700 -0.029 0.000 2.539 450 S HA 0.207 4.676 4.470 -0.002 0.000 0.235 450 S C 0.550 175.173 174.600 0.037 0.000 1.326 450 S CA -0.583 57.618 58.200 0.003 0.000 1.183 450 S CB 0.897 64.099 63.200 0.002 0.000 1.073 450 S HN -0.095 nan 8.310 nan 0.000 0.480 451 V N 3.172 123.130 119.914 0.073 0.000 2.331 451 V HA -0.018 4.100 4.120 -0.002 0.000 0.242 451 V C 2.303 178.471 176.094 0.123 0.000 1.034 451 V CA 1.784 64.164 62.300 0.133 0.000 1.027 451 V CB -0.240 31.656 31.823 0.121 0.000 0.667 451 V HN 0.819 nan 8.190 nan 0.000 0.457 452 D N -0.210 120.240 120.400 0.083 0.000 2.113 452 D HA -0.086 4.553 4.640 -0.002 0.000 0.206 452 D C 1.134 177.476 176.300 0.070 0.000 0.979 452 D CA 0.802 54.845 54.000 0.072 0.000 0.862 452 D CB -0.041 40.790 40.800 0.052 0.000 1.013 452 D HN 0.290 nan 8.370 nan 0.000 0.455 453 E N 0.274 120.506 120.200 0.053 0.000 2.392 453 E HA 0.171 4.520 4.350 -0.002 0.000 0.259 453 E C -0.046 176.579 176.600 0.043 0.000 1.108 453 E CA -0.304 56.121 56.400 0.041 0.000 0.916 453 E CB 1.133 30.847 29.700 0.024 0.000 0.989 453 E HN 0.290 nan 8.360 nan 0.000 0.432 454 L N 1.169 122.408 121.223 0.026 0.000 2.350 454 L HA 0.232 4.571 4.340 -0.002 0.000 0.275 454 L C 0.797 177.654 176.870 -0.022 0.000 1.099 454 L CA -0.038 54.806 54.840 0.007 0.000 0.808 454 L CB 1.406 43.443 42.059 -0.038 0.000 1.149 454 L HN 0.369 nan 8.230 nan 0.000 0.442 455 T N 0.924 115.472 114.554 -0.009 0.000 2.908 455 T HA 0.492 4.840 4.350 -0.002 0.000 0.290 455 T C -0.226 174.455 174.700 -0.031 0.000 1.034 455 T CA -0.561 61.533 62.100 -0.011 0.000 1.010 455 T CB 1.398 70.284 68.868 0.029 0.000 1.068 455 T HN 0.719 nan 8.240 nan 0.000 0.481 456 S N 3.241 118.913 115.700 -0.047 0.000 2.672 456 S HA 0.446 4.914 4.470 -0.002 0.000 0.276 456 S C 1.666 176.227 174.600 -0.066 0.000 1.207 456 S CA -0.930 57.225 58.200 -0.075 0.000 1.002 456 S CB 0.679 63.828 63.200 -0.086 0.000 0.998 456 S HN 0.683 nan 8.310 nan 0.000 0.542 457 L N 0.737 121.841 121.223 -0.199 0.000 2.043 457 L HA -0.157 4.181 4.340 -0.002 0.000 0.212 457 L C 2.830 179.496 176.870 -0.340 0.000 1.075 457 L CA 1.796 56.328 54.840 -0.513 0.000 0.752 457 L CB -1.312 39.976 42.059 -1.285 0.000 0.891 457 L HN 0.833 nan 8.230 nan 0.000 0.432 458 T N -1.496 113.006 114.554 -0.086 0.000 2.788 458 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 458 T C 1.392 176.150 174.700 0.096 0.000 1.044 458 T CA 1.400 63.596 62.100 0.162 0.000 1.139 458 T CB -0.290 68.689 68.868 0.185 0.000 0.867 458 T HN 0.292 nan 8.240 nan 0.000 0.454 459 D N 0.359 120.785 120.400 0.043 0.000 2.078 459 D HA -0.083 4.556 4.640 -0.002 0.000 0.193 459 D C 1.679 178.019 176.300 0.067 0.000 0.990 459 D CA 0.993 55.015 54.000 0.037 0.000 0.827 459 D CB -0.701 40.105 40.800 0.010 0.000 0.975 459 D HN 0.468 nan 8.370 nan 0.000 0.451 460 Y N 1.215 121.481 120.300 -0.057 0.000 2.173 460 Y HA -0.302 4.246 4.550 -0.002 0.000 0.282 460 Y C 2.136 178.018 175.900 -0.030 0.000 1.192 460 Y CA 1.366 59.437 58.100 -0.049 0.000 1.176 460 Y CB -0.160 38.253 38.460 -0.077 0.000 0.969 460 Y HN -0.159 nan 8.280 nan 0.000 0.519 461 V N -0.631 119.432 119.914 0.249 0.000 2.515 461 V HA -0.276 3.842 4.120 -0.002 0.000 0.250 461 V C 2.218 178.358 176.094 0.075 0.000 1.058 461 V CA 2.206 64.631 62.300 0.207 0.000 1.064 461 V CB -0.785 31.198 31.823 0.266 0.000 0.675 461 V HN 0.503 nan 8.190 nan 0.000 0.461 462 T N 0.001 114.582 114.554 0.046 0.000 2.674 462 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 462 T C 1.825 176.505 174.700 -0.033 0.000 1.039 462 T CA 1.334 63.440 62.100 0.011 0.000 1.150 462 T CB -0.248 68.626 68.868 0.010 0.000 0.864 462 T HN 0.434 nan 8.240 nan 0.000 0.427 463 R N 0.425 120.873 120.500 -0.088 0.000 2.369 463 R HA 0.170 4.509 4.340 -0.002 0.000 0.200 463 R C 0.284 176.496 176.300 -0.148 0.000 1.046 463 R CA 0.218 56.243 56.100 -0.125 0.000 1.057 463 R CB -0.318 29.878 30.300 -0.174 0.000 0.888 463 R HN 0.412 nan 8.270 nan 0.000 0.474 464 M N 2.453 121.973 119.600 -0.133 0.000 2.146 464 M HA 0.210 4.689 4.480 -0.002 0.000 0.357 464 M C -1.925 174.337 176.300 -0.062 0.000 1.261 464 M CA -1.884 53.337 55.300 -0.132 0.000 1.106 464 M CB 1.043 33.583 32.600 -0.100 0.000 1.612 464 M HN -0.180 nan 8.290 nan 0.000 0.470 465 P HA 0.067 nan 4.420 nan 0.000 0.273 465 P C -0.025 177.289 177.300 0.023 0.000 1.250 465 P CA -0.020 63.106 63.100 0.043 0.000 0.793 465 P CB 0.665 32.456 31.700 0.152 0.000 1.011 466 E N -0.238 120.060 120.200 0.163 0.000 2.265 466 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 466 E C 1.605 178.288 176.600 0.140 0.000 0.996 466 E CA 1.350 57.831 56.400 0.135 0.000 0.832 466 E CB -0.525 29.259 29.700 0.141 0.000 0.756 466 E HN 0.558 nan 8.360 nan 0.000 0.491 467 H N -1.763 117.336 119.070 0.047 0.000 2.740 467 H HA 0.224 4.779 4.556 -0.002 0.000 0.265 467 H C 0.434 175.773 175.328 0.018 0.000 0.978 467 H CA -0.239 55.841 56.048 0.053 0.000 1.198 467 H CB -0.314 29.503 29.762 0.091 0.000 1.467 467 H HN 0.063 nan 8.280 nan 0.000 0.511 468 Q N 1.586 121.066 119.800 -0.534 0.000 2.300 468 Q HA 0.002 4.341 4.340 -0.002 0.000 0.280 468 Q C 0.740 176.567 176.000 -0.288 0.000 1.033 468 Q CA 0.027 55.463 55.803 -0.611 0.000 0.903 468 Q CB 0.845 29.116 28.738 -0.778 0.000 1.195 468 Q HN 0.168 nan 8.270 nan 0.000 0.386 469 K N 2.252 122.514 120.400 -0.229 0.000 2.365 469 K HA 0.156 4.475 4.320 -0.002 0.000 0.195 469 K C -0.238 176.276 176.600 -0.143 0.000 1.079 469 K CA 0.435 56.655 56.287 -0.111 0.000 0.979 469 K CB 0.656 33.137 32.500 -0.032 0.000 0.929 469 K HN 0.586 nan 8.250 nan 0.000 0.523 470 N N 0.018 118.560 118.700 -0.264 0.000 2.469 470 N HA 0.370 5.109 4.740 -0.002 0.000 0.286 470 N C -0.671 174.538 175.510 -0.502 0.000 1.275 470 N CA -0.558 52.243 53.050 -0.414 0.000 0.790 470 N CB 1.800 39.912 38.487 -0.625 0.000 1.446 470 N HN -0.133 nan 8.380 nan 0.000 0.501 471 I N 1.375 121.673 120.570 -0.454 0.000 2.336 471 I HA 0.282 4.451 4.170 -0.002 0.000 0.292 471 I C -0.861 174.994 176.117 -0.437 0.000 0.991 471 I CA -0.569 60.508 61.300 -0.371 0.000 1.227 471 I CB 0.611 38.381 38.000 -0.383 0.000 1.366 471 I HN 0.289 nan 8.210 nan 0.000 0.466 472 Y N 6.381 126.705 120.300 0.040 0.000 2.328 472 Y HA 0.418 4.967 4.550 -0.002 0.000 0.337 472 Y C -0.177 175.788 175.900 0.108 0.000 0.966 472 Y CA -0.729 57.412 58.100 0.069 0.000 1.136 472 Y CB 1.145 39.672 38.460 0.111 0.000 1.170 472 Y HN 0.456 nan 8.280 nan 0.000 0.470 473 Y N 1.864 122.240 120.300 0.126 0.000 2.630 473 Y HA 0.865 5.414 4.550 -0.002 0.000 0.337 473 Y C -1.409 174.528 175.900 0.062 0.000 1.051 473 Y CA -2.009 56.116 58.100 0.042 0.000 1.121 473 Y CB 1.584 40.011 38.460 -0.055 0.000 1.299 473 Y HN 0.509 nan 8.280 nan 0.000 0.498 474 I N 1.771 122.451 120.570 0.183 0.000 2.647 474 I HA 0.572 4.741 4.170 -0.002 0.000 0.295 474 I C -1.152 175.044 176.117 0.132 0.000 1.078 474 I CA -0.639 60.714 61.300 0.087 0.000 1.048 474 I CB 2.388 40.478 38.000 0.149 0.000 1.239 474 I HN 0.957 nan 8.210 nan 0.000 0.421 475 T N 2.877 117.464 114.554 0.055 0.000 2.823 475 T HA 0.942 5.291 4.350 -0.002 0.000 0.279 475 T C -0.208 174.478 174.700 -0.024 0.000 0.998 475 T CA -0.477 61.635 62.100 0.020 0.000 0.994 475 T CB 1.605 70.487 68.868 0.023 0.000 0.960 475 T HN 1.029 nan 8.240 nan 0.000 0.448 476 G N 1.377 110.152 108.800 -0.041 0.000 2.488 476 G HA2 0.419 4.378 3.960 -0.002 0.000 0.301 476 G HA3 0.419 4.378 3.960 -0.002 0.000 0.301 476 G C -0.032 174.830 174.900 -0.064 0.000 1.339 476 G CA -0.570 44.493 45.100 -0.061 0.000 0.803 476 G HN 0.602 nan 8.290 nan 0.000 0.482 477 E N -0.505 119.653 120.200 -0.070 0.000 2.023 477 E HA 0.029 4.378 4.350 -0.002 0.000 0.196 477 E C 1.538 178.108 176.600 -0.050 0.000 1.003 477 E CA 2.214 58.577 56.400 -0.062 0.000 0.809 477 E CB -0.005 29.658 29.700 -0.062 0.000 0.755 477 E HN 0.737 nan 8.360 nan 0.000 0.449 478 S N -2.611 113.054 115.700 -0.058 0.000 2.705 478 S HA 0.236 4.705 4.470 -0.002 0.000 0.280 478 S C 0.643 175.191 174.600 -0.087 0.000 1.174 478 S CA -0.615 57.555 58.200 -0.051 0.000 0.823 478 S CB 0.574 63.748 63.200 -0.044 0.000 1.162 478 S HN 0.161 nan 8.310 nan 0.000 0.487 479 L N 1.644 122.820 121.223 -0.078 0.000 1.976 479 L HA 0.015 4.353 4.340 -0.002 0.000 0.209 479 L C 2.506 179.259 176.870 -0.195 0.000 1.071 479 L CA 1.712 56.459 54.840 -0.155 0.000 0.746 479 L CB -0.601 41.423 42.059 -0.058 0.000 0.890 479 L HN 0.857 nan 8.230 nan 0.000 0.432 480 K N -0.411 119.922 120.400 -0.113 0.000 2.127 480 K HA -0.253 4.066 4.320 -0.002 0.000 0.208 480 K C 1.918 178.450 176.600 -0.113 0.000 1.047 480 K CA 1.584 57.812 56.287 -0.098 0.000 0.927 480 K CB -0.405 32.059 32.500 -0.059 0.000 0.716 480 K HN 0.533 nan 8.250 nan 0.000 0.450 481 A N 0.546 123.298 122.820 -0.114 0.000 1.943 481 A HA -0.006 4.313 4.320 -0.002 0.000 0.213 481 A C 2.208 179.717 177.584 -0.124 0.000 1.181 481 A CA 0.563 52.541 52.037 -0.099 0.000 0.653 481 A CB -0.189 18.763 19.000 -0.081 0.000 0.833 481 A HN 0.102 nan 8.150 nan 0.000 0.451 482 V N 0.459 120.263 119.914 -0.182 0.000 3.041 482 V HA -0.143 3.975 4.120 -0.002 0.000 0.260 482 V C 2.057 177.987 176.094 -0.273 0.000 1.105 482 V CA 1.926 64.101 62.300 -0.208 0.000 1.125 482 V CB -0.540 31.140 31.823 -0.239 0.000 0.730 482 V HN 0.667 nan 8.190 nan 0.000 0.479 483 E N -0.297 119.710 120.200 -0.322 0.000 2.216 483 E HA -0.118 4.230 4.350 -0.002 0.000 0.192 483 E C 1.720 178.258 176.600 -0.104 0.000 0.988 483 E CA 0.553 56.805 56.400 -0.247 0.000 0.834 483 E CB -0.010 29.550 29.700 -0.234 0.000 0.772 483 E HN 0.562 nan 8.360 nan 0.000 0.479 484 K N 1.126 121.469 120.400 -0.096 0.000 2.551 484 K HA 0.080 4.398 4.320 -0.002 0.000 0.192 484 K C 0.648 177.210 176.600 -0.064 0.000 1.027 484 K CA -0.106 56.141 56.287 -0.067 0.000 1.059 484 K CB 0.307 32.770 32.500 -0.063 0.000 0.831 484 K HN -0.134 nan 8.250 nan 0.000 0.508 485 S N 2.559 118.230 115.700 -0.049 0.000 2.537 485 S HA 0.050 4.518 4.470 -0.002 0.000 0.286 485 S C -1.339 173.208 174.600 -0.088 0.000 1.299 485 S CA -1.467 56.712 58.200 -0.035 0.000 1.067 485 S CB 0.640 63.891 63.200 0.084 0.000 0.864 485 S HN 0.084 nan 8.310 nan 0.000 0.494 486 P HA -0.036 nan 4.420 nan 0.000 0.226 486 P C 0.891 178.036 177.300 -0.258 0.000 1.153 486 P CA 1.031 63.961 63.100 -0.285 0.000 0.777 486 P CB -0.077 31.375 31.700 -0.413 0.000 0.794 487 F N -0.409 119.530 119.950 -0.019 0.000 2.325 487 F HA -0.029 4.497 4.527 -0.002 0.000 0.299 487 F C 2.455 178.243 175.800 -0.021 0.000 1.090 487 F CA 0.407 58.394 58.000 -0.022 0.000 1.392 487 F CB -0.771 38.218 39.000 -0.019 0.000 1.053 487 F HN -0.235 nan 8.300 nan 0.000 0.521 488 L N 0.019 121.336 121.223 0.156 0.000 2.046 488 L HA -0.249 4.089 4.340 -0.002 0.000 0.208 488 L C 1.796 178.696 176.870 0.050 0.000 1.077 488 L CA 1.374 56.280 54.840 0.109 0.000 0.747 488 L CB -0.756 41.372 42.059 0.114 0.000 0.896 488 L HN 0.087 nan 8.230 nan 0.000 0.432 489 D N 0.523 120.935 120.400 0.020 0.000 2.149 489 D HA -0.241 4.397 4.640 -0.002 0.000 0.194 489 D C 2.174 178.462 176.300 -0.021 0.000 1.001 489 D CA 1.540 55.536 54.000 -0.007 0.000 0.849 489 D CB -0.196 40.588 40.800 -0.027 0.000 0.939 489 D HN 0.378 nan 8.370 nan 0.000 0.449 490 A N 0.331 123.142 122.820 -0.014 0.000 1.930 490 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 490 A C 2.060 179.588 177.584 -0.093 0.000 1.175 490 A CA 0.759 52.773 52.037 -0.038 0.000 0.627 490 A CB -0.406 18.588 19.000 -0.009 0.000 0.815 490 A HN 0.145 nan 8.150 nan 0.000 0.443 491 L N -0.409 120.766 121.223 -0.080 0.000 2.072 491 L HA -0.107 4.231 4.340 -0.002 0.000 0.205 491 L C 2.341 179.138 176.870 -0.123 0.000 1.079 491 L CA 1.783 56.554 54.840 -0.114 0.000 0.752 491 L CB -1.227 40.802 42.059 -0.051 0.000 0.906 491 L HN 0.449 nan 8.230 nan 0.000 0.436 492 K N 0.291 120.658 120.400 -0.055 0.000 2.001 492 K HA -0.190 4.129 4.320 -0.002 0.000 0.214 492 K C 2.168 178.710 176.600 -0.097 0.000 1.050 492 K CA 1.704 57.964 56.287 -0.046 0.000 0.934 492 K CB -0.338 32.158 32.500 -0.007 0.000 0.718 492 K HN 0.249 nan 8.250 nan 0.000 0.443 493 A N 1.552 124.312 122.820 -0.100 0.000 1.958 493 A HA -0.271 4.048 4.320 -0.002 0.000 0.221 493 A C 2.017 179.487 177.584 -0.191 0.000 1.178 493 A CA 2.068 54.036 52.037 -0.115 0.000 0.642 493 A CB -0.392 18.552 19.000 -0.093 0.000 0.816 493 A HN 0.151 nan 8.150 nan 0.000 0.453 494 K N -0.901 119.308 120.400 -0.319 0.000 2.418 494 K HA 0.002 4.321 4.320 -0.002 0.000 0.195 494 K C 0.651 176.844 176.600 -0.679 0.000 1.035 494 K CA 0.565 56.493 56.287 -0.598 0.000 1.003 494 K CB -0.143 31.787 32.500 -0.950 0.000 0.793 494 K HN 0.543 nan 8.250 nan 0.000 0.494 495 N N 0.192 118.676 118.700 -0.361 0.000 2.754 495 N HA -0.210 4.528 4.740 -0.002 0.000 0.248 495 N C -1.378 174.131 175.510 -0.001 0.000 1.093 495 N CA 0.390 53.348 53.050 -0.154 0.000 0.699 495 N CB -1.270 37.172 38.487 -0.074 0.000 1.016 495 N HN 0.138 nan 8.380 nan 0.000 0.552 496 F N 0.980 120.909 119.950 -0.035 0.000 2.420 496 F HA 0.260 4.785 4.527 -0.002 0.000 0.342 496 F C 1.198 176.992 175.800 -0.009 0.000 1.113 496 F CA -1.016 56.969 58.000 -0.025 0.000 1.059 496 F CB 1.145 40.144 39.000 -0.001 0.000 1.128 496 F HN 0.004 nan 8.300 nan 0.000 0.475 497 E N 2.612 122.891 120.200 0.132 0.000 2.344 497 E HA 0.260 4.609 4.350 -0.002 0.000 0.270 497 E C -1.243 175.550 176.600 0.322 0.000 1.021 497 E CA -0.383 56.054 56.400 0.063 0.000 0.887 497 E CB 1.069 30.602 29.700 -0.279 0.000 0.997 497 E HN 0.351 nan 8.360 nan 0.000 0.429 498 V N 5.954 125.991 119.914 0.206 0.000 2.459 498 V HA 0.287 4.406 4.120 -0.002 0.000 0.295 498 V C 0.193 176.273 176.094 -0.025 0.000 1.029 498 V CA -0.793 61.636 62.300 0.216 0.000 0.874 498 V CB 1.284 33.231 31.823 0.207 0.000 0.985 498 V HN 0.645 nan 8.190 nan 0.000 0.438 499 L N 4.227 125.471 121.223 0.035 0.000 2.418 499 L HA 0.486 4.824 4.340 -0.002 0.000 0.265 499 L C -0.538 176.268 176.870 -0.107 0.000 1.143 499 L CA 0.063 54.811 54.840 -0.153 0.000 0.809 499 L CB 0.581 42.574 42.059 -0.109 0.000 1.124 499 L HN 0.488 nan 8.230 nan 0.000 0.456 500 F N 3.164 123.096 119.950 -0.030 0.000 2.411 500 F HA 0.440 4.965 4.527 -0.002 0.000 0.352 500 F C -0.206 175.467 175.800 -0.213 0.000 1.123 500 F CA -0.888 57.075 58.000 -0.061 0.000 1.044 500 F CB 0.973 39.980 39.000 0.012 0.000 1.135 500 F HN 0.128 nan 8.300 nan 0.000 0.461 501 L N 3.716 124.896 121.223 -0.072 0.000 2.324 501 L HA 0.312 4.651 4.340 -0.002 0.000 0.274 501 L C 0.627 177.447 176.870 -0.084 0.000 1.012 501 L CA -0.419 54.267 54.840 -0.258 0.000 0.859 501 L CB 1.506 43.218 42.059 -0.579 0.000 1.224 501 L HN 0.684 nan 8.230 nan 0.000 0.429 502 T N -3.216 111.332 114.554 -0.010 0.000 3.134 502 T HA 0.219 4.568 4.350 -0.002 0.000 0.260 502 T C 0.159 174.856 174.700 -0.004 0.000 1.027 502 T CA -0.340 61.757 62.100 -0.004 0.000 0.913 502 T CB 0.012 68.890 68.868 0.017 0.000 1.046 502 T HN 0.366 nan 8.240 nan 0.000 0.553 503 D N 1.675 122.074 120.400 -0.002 0.000 2.457 503 D HA 0.336 4.974 4.640 -0.002 0.000 0.240 503 D C -2.088 174.206 176.300 -0.010 0.000 1.041 503 D CA -1.924 52.080 54.000 0.006 0.000 0.861 503 D CB 2.542 43.368 40.800 0.044 0.000 1.394 503 D HN -0.129 nan 8.370 nan 0.000 0.473 504 P HA -0.072 nan 4.420 nan 0.000 0.216 504 P C 1.687 179.077 177.300 0.150 0.000 1.153 504 P CA 0.931 64.049 63.100 0.031 0.000 0.848 504 P CB 0.118 31.845 31.700 0.044 0.000 0.787 505 I N -2.133 118.512 120.570 0.125 0.000 2.335 505 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 505 I C 1.737 177.957 176.117 0.170 0.000 1.129 505 I CA 1.673 63.086 61.300 0.188 0.000 1.402 505 I CB -1.271 36.791 38.000 0.104 0.000 1.069 505 I HN -0.156 nan 8.210 nan 0.000 0.424 506 D N 1.281 121.718 120.400 0.061 0.000 2.157 506 D HA -0.277 4.362 4.640 -0.002 0.000 0.191 506 D C 2.055 178.257 176.300 -0.162 0.000 1.004 506 D CA 2.066 56.019 54.000 -0.078 0.000 0.854 506 D CB -0.170 40.498 40.800 -0.220 0.000 0.936 506 D HN 0.638 nan 8.370 nan 0.000 0.446 507 E N -0.698 119.434 120.200 -0.114 0.000 2.015 507 E HA -0.184 4.164 4.350 -0.002 0.000 0.191 507 E C 2.197 178.825 176.600 0.048 0.000 0.991 507 E CA 0.781 57.125 56.400 -0.093 0.000 0.802 507 E CB -0.218 29.384 29.700 -0.163 0.000 0.759 507 E HN 0.361 nan 8.360 nan 0.000 0.447 508 Y N 0.293 120.665 120.300 0.120 0.000 2.241 508 Y HA -0.240 4.308 4.550 -0.002 0.000 0.286 508 Y C 2.234 178.347 175.900 0.355 0.000 1.166 508 Y CA 1.021 59.246 58.100 0.208 0.000 1.203 508 Y CB -0.322 38.128 38.460 -0.017 0.000 0.977 508 Y HN 0.212 nan 8.280 nan 0.000 0.529 509 A N -0.288 122.777 122.820 0.408 0.000 1.855 509 A HA -0.087 4.232 4.320 -0.002 0.000 0.213 509 A C 1.876 179.661 177.584 0.336 0.000 1.195 509 A CA 1.089 53.350 52.037 0.374 0.000 0.610 509 A CB -1.107 18.097 19.000 0.340 0.000 0.837 509 A HN 0.321 nan 8.150 nan 0.000 0.444 510 F N 1.586 121.525 119.950 -0.018 0.000 2.091 510 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 510 F C 2.944 178.734 175.800 -0.017 0.000 1.103 510 F CA 1.893 59.818 58.000 -0.126 0.000 1.228 510 F CB -1.198 37.517 39.000 -0.475 0.000 0.984 510 F HN 0.386 nan 8.300 nan 0.000 0.477 511 T N -2.781 111.905 114.554 0.219 0.000 3.098 511 T HA -0.153 4.195 4.350 -0.002 0.000 0.266 511 T C 1.605 176.374 174.700 0.116 0.000 1.145 511 T CA 1.272 63.468 62.100 0.159 0.000 1.092 511 T CB -0.106 68.846 68.868 0.140 0.000 0.908 511 T HN 0.227 nan 8.240 nan 0.000 0.526 512 Q N -0.316 119.553 119.800 0.115 0.000 2.402 512 Q HA 0.434 4.773 4.340 -0.002 0.000 0.231 512 Q C 1.900 177.895 176.000 -0.007 0.000 0.888 512 Q CA 0.223 56.049 55.803 0.038 0.000 0.938 512 Q CB -0.299 28.428 28.738 -0.018 0.000 1.086 512 Q HN 0.518 nan 8.270 nan 0.000 0.543 513 L N 0.004 121.220 121.223 -0.012 0.000 2.056 513 L HA -0.147 4.191 4.340 -0.002 0.000 0.207 513 L C 0.894 177.727 176.870 -0.062 0.000 1.078 513 L CA 1.678 56.483 54.840 -0.059 0.000 0.749 513 L CB 0.047 42.023 42.059 -0.138 0.000 0.901 513 L HN 0.288 nan 8.230 nan 0.000 0.433 514 K N -0.846 119.520 120.400 -0.057 0.000 3.658 514 K HA -0.258 4.061 4.320 -0.002 0.000 0.372 514 K C 0.014 176.580 176.600 -0.056 0.000 0.598 514 K CA 1.948 58.217 56.287 -0.030 0.000 1.635 514 K CB -0.721 31.773 32.500 -0.010 0.000 1.178 514 K HN 0.679 nan 8.250 nan 0.000 0.470 515 E N -1.752 118.402 120.200 -0.077 0.000 2.416 515 E HA 0.455 4.803 4.350 -0.002 0.000 0.280 515 E C -0.054 176.538 176.600 -0.012 0.000 1.055 515 E CA -0.738 55.627 56.400 -0.058 0.000 0.825 515 E CB 0.606 30.279 29.700 -0.044 0.000 1.312 515 E HN -0.008 nan 8.360 nan 0.000 0.452 516 F N 0.121 119.975 119.950 -0.161 0.000 2.421 516 F HA 0.370 4.895 4.527 -0.002 0.000 0.270 516 F C 1.136 176.882 175.800 -0.091 0.000 0.894 516 F CA 0.585 58.501 58.000 -0.140 0.000 1.128 516 F CB 0.870 39.765 39.000 -0.175 0.000 1.011 516 F HN 0.453 nan 8.300 nan 0.000 0.788 517 E N -0.017 120.201 120.200 0.030 0.000 3.203 517 E HA 0.302 4.651 4.350 -0.002 0.000 0.200 517 E C 0.737 177.323 176.600 -0.023 0.000 1.089 517 E CA 0.699 57.072 56.400 -0.045 0.000 1.430 517 E CB -0.714 28.981 29.700 -0.008 0.000 1.328 517 E HN 0.198 nan 8.360 nan 0.000 0.580 518 G N 1.382 110.180 108.800 -0.003 0.000 2.572 518 G HA2 0.302 4.261 3.960 -0.002 0.000 0.261 518 G HA3 0.302 4.261 3.960 -0.002 0.000 0.261 518 G C -0.487 174.383 174.900 -0.051 0.000 1.197 518 G CA -0.435 44.642 45.100 -0.037 0.000 0.870 518 G HN -0.082 nan 8.290 nan 0.000 0.548 519 K N 0.443 120.804 120.400 -0.065 0.000 2.448 519 K HA 0.245 4.564 4.320 -0.002 0.000 0.278 519 K C 0.654 177.187 176.600 -0.111 0.000 1.009 519 K CA 0.242 56.491 56.287 -0.064 0.000 0.995 519 K CB 0.433 32.913 32.500 -0.034 0.000 0.917 519 K HN 0.572 nan 8.250 nan 0.000 0.481 520 T N 1.141 115.647 114.554 -0.080 0.000 2.806 520 T HA 0.559 4.908 4.350 -0.002 0.000 0.290 520 T C -0.172 174.600 174.700 0.119 0.000 0.966 520 T CA -1.088 60.987 62.100 -0.040 0.000 1.060 520 T CB -0.023 68.743 68.868 -0.170 0.000 0.927 520 T HN 0.502 nan 8.240 nan 0.000 0.485 521 L N 0.344 121.588 121.223 0.036 0.000 2.445 521 L HA 0.829 5.168 4.340 -0.002 0.000 0.262 521 L C -0.645 175.842 176.870 -0.639 0.000 0.974 521 L CA -1.712 53.044 54.840 -0.141 0.000 0.822 521 L CB 1.757 43.746 42.059 -0.116 0.000 1.339 521 L HN 0.389 nan 8.230 nan 0.000 0.409 522 V N 0.840 120.185 119.914 -0.948 0.000 2.637 522 V HA 0.106 4.224 4.120 -0.002 0.000 0.296 522 V C 0.551 176.374 176.094 -0.451 0.000 1.046 522 V CA -0.061 61.647 62.300 -0.987 0.000 1.066 522 V CB 0.785 32.283 31.823 -0.542 0.000 0.968 522 V HN 1.004 nan 8.190 nan 0.000 0.483 523 D N 3.296 123.495 120.400 -0.334 0.000 2.328 523 D HA -0.038 4.601 4.640 -0.002 0.000 0.221 523 D C 1.158 177.118 176.300 -0.567 0.000 1.072 523 D CA 0.068 53.905 54.000 -0.271 0.000 0.850 523 D CB 0.008 40.733 40.800 -0.126 0.000 0.922 523 D HN 0.725 nan 8.370 nan 0.000 0.516 524 I N -1.486 118.745 120.570 -0.564 0.000 3.793 524 I HA 0.170 4.339 4.170 -0.002 0.000 0.315 524 I C -0.064 175.732 176.117 -0.536 0.000 1.275 524 I CA -0.023 60.801 61.300 -0.793 0.000 1.214 524 I CB -0.073 37.707 38.000 -0.367 0.000 1.018 524 I HN -0.146 nan 8.210 nan 0.000 0.439 525 T N -1.578 112.737 114.554 -0.398 0.000 2.927 525 T HA 0.375 4.724 4.350 -0.002 0.000 0.286 525 T C -0.197 174.368 174.700 -0.225 0.000 1.040 525 T CA -0.893 61.052 62.100 -0.260 0.000 1.010 525 T CB 1.623 70.348 68.868 -0.239 0.000 1.177 525 T HN 0.077 nan 8.240 nan 0.000 0.546 526 K N 1.446 121.742 120.400 -0.173 0.000 2.320 526 K HA 0.043 4.362 4.320 -0.002 0.000 0.269 526 K C -0.129 176.412 176.600 -0.098 0.000 1.182 526 K CA 0.332 56.548 56.287 -0.118 0.000 1.190 526 K CB -0.589 31.828 32.500 -0.139 0.000 0.850 526 K HN 0.580 nan 8.250 nan 0.000 0.467 527 D N 1.784 122.172 120.400 -0.020 0.000 2.478 527 D HA 0.472 5.110 4.640 -0.002 0.000 0.274 527 D C -1.190 175.238 176.300 0.213 0.000 1.234 527 D CA -0.108 53.933 54.000 0.068 0.000 1.069 527 D CB 0.457 41.286 40.800 0.048 0.000 1.113 527 D HN 0.340 nan 8.370 nan 0.000 0.571 528 F N 0.524 120.513 119.950 0.064 0.000 3.311 528 F HA 0.219 4.744 4.527 -0.002 0.000 0.335 528 F C -1.945 173.925 175.800 0.116 0.000 1.040 528 F CA -0.557 57.487 58.000 0.075 0.000 1.391 528 F CB 0.681 39.717 39.000 0.060 0.000 1.697 528 F HN 0.122 nan 8.300 nan 0.000 0.806 529 E N 6.447 126.507 120.200 -0.233 0.000 2.222 529 E HA 0.791 5.140 4.350 -0.002 0.000 0.267 529 E C 0.148 176.619 176.600 -0.216 0.000 0.884 529 E CA -0.114 56.214 56.400 -0.120 0.000 0.764 529 E CB 1.479 31.240 29.700 0.101 0.000 1.169 529 E HN 0.781 nan 8.360 nan 0.000 0.413 530 L N 2.533 123.687 121.223 -0.115 0.000 6.599 530 L HA -0.418 3.921 4.340 -0.002 0.000 0.053 530 L C -0.006 176.798 176.870 -0.111 0.000 2.154 530 L CA 1.882 56.713 54.840 -0.016 0.000 1.573 530 L CB -1.041 41.095 42.059 0.128 0.000 2.834 530 L HN 0.864 nan 8.230 nan 0.000 1.072 531 E N -1.850 118.315 120.200 -0.059 0.000 2.108 531 E HA 0.194 4.543 4.350 -0.002 0.000 0.135 531 E C -0.384 176.182 176.600 -0.057 0.000 0.799 531 E CA 0.444 56.806 56.400 -0.063 0.000 1.327 531 E CB -0.167 29.517 29.700 -0.027 0.000 1.948 531 E HN 0.499 nan 8.360 nan 0.000 0.575 532 E N 0.940 121.110 120.200 -0.049 0.000 2.389 532 E HA -0.235 4.114 4.350 -0.002 0.000 0.243 532 E C 0.263 176.825 176.600 -0.064 0.000 1.154 532 E CA 1.700 58.059 56.400 -0.068 0.000 0.723 532 E CB -2.896 26.742 29.700 -0.104 0.000 1.261 532 E HN 0.767 nan 8.360 nan 0.000 0.390 533 T N -4.210 110.315 114.554 -0.048 0.000 7.714 533 T HA -0.392 3.957 4.350 -0.002 0.000 0.312 533 T C 0.718 175.391 174.700 -0.046 0.000 1.937 533 T CA 1.379 63.447 62.100 -0.053 0.000 2.886 533 T CB -1.174 67.656 68.868 -0.063 0.000 2.426 533 T HN 0.420 nan 8.240 nan 0.000 1.226 534 D N -0.796 119.577 120.400 -0.046 0.000 2.154 534 D HA -0.196 4.443 4.640 -0.002 0.000 0.165 534 D C 0.947 177.220 176.300 -0.046 0.000 1.405 534 D CA 1.883 55.859 54.000 -0.040 0.000 1.308 534 D CB -1.478 39.307 40.800 -0.025 0.000 1.265 534 D HN 0.624 nan 8.370 nan 0.000 0.498 535 E N 1.085 121.255 120.200 -0.050 0.000 2.058 535 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 535 E C 1.810 178.366 176.600 -0.073 0.000 0.997 535 E CA 1.918 58.287 56.400 -0.052 0.000 0.801 535 E CB 0.050 29.721 29.700 -0.049 0.000 0.746 535 E HN 0.321 nan 8.360 nan 0.000 0.450 536 E N 0.176 120.317 120.200 -0.098 0.000 2.107 536 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 536 E C 1.991 178.483 176.600 -0.180 0.000 0.982 536 E CA 0.832 57.136 56.400 -0.159 0.000 0.809 536 E CB -0.322 29.267 29.700 -0.186 0.000 0.756 536 E HN 0.073 nan 8.360 nan 0.000 0.459 537 K N 1.270 121.594 120.400 -0.127 0.000 2.144 537 K HA -0.187 4.131 4.320 -0.002 0.000 0.209 537 K C 1.872 178.432 176.600 -0.067 0.000 1.047 537 K CA 1.613 57.846 56.287 -0.090 0.000 0.927 537 K CB -0.449 32.020 32.500 -0.051 0.000 0.716 537 K HN 0.137 nan 8.250 nan 0.000 0.454 538 A N 0.984 123.768 122.820 -0.060 0.000 1.854 538 A HA -0.153 4.165 4.320 -0.002 0.000 0.214 538 A C 1.871 179.431 177.584 -0.039 0.000 1.192 538 A CA 1.688 53.703 52.037 -0.037 0.000 0.611 538 A CB -0.578 18.405 19.000 -0.028 0.000 0.832 538 A HN 0.565 nan 8.150 nan 0.000 0.442 539 E N -0.295 119.870 120.200 -0.060 0.000 2.358 539 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 539 E C 1.940 178.510 176.600 -0.051 0.000 1.010 539 E CA 0.382 56.756 56.400 -0.043 0.000 0.856 539 E CB -0.251 29.423 29.700 -0.044 0.000 0.795 539 E HN 0.548 nan 8.360 nan 0.000 0.504 540 R N 1.116 121.539 120.500 -0.129 0.000 2.080 540 R HA -0.152 4.187 4.340 -0.002 0.000 0.236 540 R C 2.056 178.376 176.300 0.034 0.000 1.137 540 R CA 2.027 58.033 56.100 -0.157 0.000 0.943 540 R CB -0.124 29.978 30.300 -0.331 0.000 0.846 540 R HN 0.124 nan 8.270 nan 0.000 0.431 541 E N 0.602 120.820 120.200 0.030 0.000 2.085 541 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 541 E C 1.740 178.385 176.600 0.075 0.000 0.994 541 E CA 1.166 57.605 56.400 0.065 0.000 0.801 541 E CB -0.126 29.603 29.700 0.048 0.000 0.743 541 E HN 0.222 nan 8.360 nan 0.000 0.453 542 K N 0.896 121.330 120.400 0.056 0.000 2.044 542 K HA -0.291 4.028 4.320 -0.002 0.000 0.210 542 K C 2.172 178.831 176.600 0.097 0.000 1.049 542 K CA 1.910 58.233 56.287 0.060 0.000 0.927 542 K CB -0.073 32.452 32.500 0.041 0.000 0.713 542 K HN 0.164 nan 8.250 nan 0.000 0.443 543 E N 0.440 120.722 120.200 0.136 0.000 2.028 543 E HA -0.138 4.210 4.350 -0.002 0.000 0.190 543 E C 2.142 178.916 176.600 0.291 0.000 0.984 543 E CA 1.258 57.797 56.400 0.232 0.000 0.800 543 E CB -0.097 29.778 29.700 0.292 0.000 0.758 543 E HN 0.373 nan 8.360 nan 0.000 0.448 544 I N 1.028 121.749 120.570 0.251 0.000 2.185 544 I HA -0.319 3.849 4.170 -0.002 0.000 0.246 544 I C 2.528 178.762 176.117 0.195 0.000 1.088 544 I CA 1.265 62.699 61.300 0.223 0.000 1.347 544 I CB -0.395 37.715 38.000 0.183 0.000 1.041 544 I HN 0.058 nan 8.210 nan 0.000 0.415 545 K N 1.491 121.978 120.400 0.145 0.000 2.057 545 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 545 K C 1.879 178.531 176.600 0.086 0.000 1.049 545 K CA 1.547 57.894 56.287 0.101 0.000 0.931 545 K CB -0.199 32.343 32.500 0.070 0.000 0.714 545 K HN 0.317 nan 8.250 nan 0.000 0.440 546 E N -1.218 119.033 120.200 0.085 0.000 2.171 546 E HA -0.208 4.140 4.350 -0.002 0.000 0.197 546 E C 1.451 177.995 176.600 -0.094 0.000 0.997 546 E CA 1.422 57.810 56.400 -0.020 0.000 0.810 546 E CB -0.150 29.514 29.700 -0.060 0.000 0.738 546 E HN 0.413 nan 8.360 nan 0.000 0.467 547 Y N 0.091 120.407 120.300 0.026 0.000 2.523 547 Y HA -0.020 4.528 4.550 -0.002 0.000 0.279 547 Y C 2.035 177.946 175.900 0.017 0.000 1.139 547 Y CA 0.361 58.470 58.100 0.016 0.000 1.296 547 Y CB 0.279 38.741 38.460 0.004 0.000 1.045 547 Y HN -0.021 nan 8.280 nan 0.000 0.538 548 E N 0.969 121.250 120.200 0.136 0.000 2.086 548 E HA -0.226 4.123 4.350 -0.002 0.000 0.200 548 E C -0.677 175.963 176.600 0.066 0.000 1.012 548 E CA 2.032 58.487 56.400 0.092 0.000 0.812 548 E CB -0.939 28.801 29.700 0.067 0.000 0.743 548 E HN 0.285 nan 8.360 nan 0.000 0.453 549 P HA -0.107 nan 4.420 nan 0.000 0.229 549 P C 1.389 178.710 177.300 0.035 0.000 1.160 549 P CA 0.712 63.827 63.100 0.025 0.000 0.777 549 P CB 0.146 31.846 31.700 -0.000 0.000 0.814 550 L N 0.378 121.635 121.223 0.056 0.000 2.007 550 L HA -0.035 4.304 4.340 -0.002 0.000 0.205 550 L C 2.248 179.177 176.870 0.099 0.000 1.073 550 L CA 2.304 57.197 54.840 0.088 0.000 0.744 550 L CB -1.817 40.336 42.059 0.157 0.000 0.898 550 L HN -0.114 nan 8.230 nan 0.000 0.435 551 T N 0.416 115.038 114.554 0.114 0.000 2.567 551 T HA -0.357 3.992 4.350 -0.002 0.000 0.261 551 T C 1.839 176.584 174.700 0.075 0.000 1.123 551 T CA 2.598 64.754 62.100 0.093 0.000 1.166 551 T CB -0.363 68.557 68.868 0.086 0.000 0.860 551 T HN 0.377 nan 8.240 nan 0.000 0.436 552 K N 0.851 121.287 120.400 0.059 0.000 2.097 552 K HA 0.029 4.347 4.320 -0.002 0.000 0.206 552 K C 2.687 179.310 176.600 0.037 0.000 1.049 552 K CA 1.163 57.476 56.287 0.043 0.000 0.933 552 K CB -0.308 32.212 32.500 0.033 0.000 0.717 552 K HN 0.353 nan 8.250 nan 0.000 0.442 553 A N 1.645 124.489 122.820 0.041 0.000 1.877 553 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 553 A C 2.161 179.768 177.584 0.038 0.000 1.186 553 A CA 1.255 53.312 52.037 0.034 0.000 0.620 553 A CB -0.706 18.316 19.000 0.036 0.000 0.822 553 A HN 0.150 nan 8.150 nan 0.000 0.443 554 L N -0.779 120.483 121.223 0.064 0.000 2.083 554 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 554 L C 2.612 179.502 176.870 0.033 0.000 1.083 554 L CA 1.915 56.801 54.840 0.077 0.000 0.752 554 L CB -0.416 41.742 42.059 0.165 0.000 0.899 554 L HN 0.468 nan 8.230 nan 0.000 0.433 555 K N -0.005 120.417 120.400 0.038 0.000 2.148 555 K HA -0.177 4.142 4.320 -0.002 0.000 0.204 555 K C 2.029 178.612 176.600 -0.028 0.000 1.050 555 K CA 0.983 57.270 56.287 0.001 0.000 0.942 555 K CB 0.142 32.654 32.500 0.021 0.000 0.724 555 K HN 0.106 nan 8.250 nan 0.000 0.446 556 E N 0.645 120.838 120.200 -0.013 0.000 2.204 556 E HA -0.152 4.196 4.350 -0.002 0.000 0.195 556 E C 1.856 178.434 176.600 -0.037 0.000 0.990 556 E CA 0.989 57.377 56.400 -0.020 0.000 0.821 556 E CB -0.039 29.657 29.700 -0.007 0.000 0.750 556 E HN 0.461 nan 8.360 nan 0.000 0.477 557 I N 0.139 120.683 120.570 -0.044 0.000 2.206 557 I HA -0.204 3.964 4.170 -0.002 0.000 0.239 557 I C 2.292 178.339 176.117 -0.116 0.000 1.078 557 I CA 0.643 61.905 61.300 -0.063 0.000 1.367 557 I CB -0.261 37.710 38.000 -0.048 0.000 1.078 557 I HN 0.011 nan 8.210 nan 0.000 0.413 558 L N 0.483 121.599 121.223 -0.178 0.000 2.201 558 L HA -0.028 4.311 4.340 -0.002 0.000 0.212 558 L C 1.872 178.603 176.870 -0.232 0.000 1.105 558 L CA 0.876 55.531 54.840 -0.309 0.000 0.775 558 L CB -1.213 40.557 42.059 -0.480 0.000 0.913 558 L HN 0.572 nan 8.230 nan 0.000 0.440 559 G N 0.583 109.297 108.800 -0.143 0.000 2.620 559 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.315 559 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.315 559 G C 0.523 175.366 174.900 -0.096 0.000 1.179 559 G CA 0.763 45.805 45.100 -0.097 0.000 0.971 559 G HN 0.310 nan 8.290 nan 0.000 0.544 560 D N 0.862 121.208 120.400 -0.090 0.000 2.366 560 D HA 0.204 4.842 4.640 -0.002 0.000 0.205 560 D C 2.568 178.816 176.300 -0.086 0.000 1.022 560 D CA 0.808 54.766 54.000 -0.071 0.000 0.868 560 D CB 0.000 40.772 40.800 -0.046 0.000 0.953 560 D HN 0.597 nan 8.370 nan 0.000 0.514 561 Q N -0.199 119.521 119.800 -0.135 0.000 2.308 561 Q HA -0.082 4.256 4.340 -0.002 0.000 0.209 561 Q C 0.164 176.086 176.000 -0.130 0.000 0.985 561 Q CA 0.697 56.416 55.803 -0.141 0.000 0.881 561 Q CB 0.367 28.956 28.738 -0.248 0.000 0.917 561 Q HN 0.150 nan 8.270 nan 0.000 0.443 562 V N -0.580 119.237 119.914 -0.161 0.000 2.960 562 V HA 0.084 4.202 4.120 -0.002 0.000 0.315 562 V C 0.640 176.717 176.094 -0.028 0.000 1.087 562 V CA -0.550 61.699 62.300 -0.085 0.000 0.982 562 V CB 1.986 33.728 31.823 -0.135 0.000 1.039 562 V HN -0.055 nan 8.190 nan 0.000 0.437 563 E N 1.769 121.981 120.200 0.020 0.000 2.060 563 E HA 0.067 4.415 4.350 -0.002 0.000 0.189 563 E C 0.423 177.045 176.600 0.037 0.000 0.974 563 E CA 0.953 57.371 56.400 0.030 0.000 0.808 563 E CB 0.320 30.048 29.700 0.048 0.000 0.768 563 E HN 0.646 nan 8.360 nan 0.000 0.453 564 K N -1.025 119.412 120.400 0.062 0.000 2.587 564 K HA 0.279 4.597 4.320 -0.002 0.000 0.276 564 K C -1.485 175.187 176.600 0.120 0.000 0.956 564 K CA -0.748 55.582 56.287 0.072 0.000 0.857 564 K CB 1.287 33.824 32.500 0.062 0.000 1.431 564 K HN -0.094 nan 8.250 nan 0.000 0.420 565 V N 1.641 121.628 119.914 0.122 0.000 2.427 565 V HA 0.542 4.661 4.120 -0.002 0.000 0.286 565 V C 0.177 176.314 176.094 0.073 0.000 1.034 565 V CA -0.638 61.755 62.300 0.155 0.000 0.893 565 V CB 1.050 32.988 31.823 0.192 0.000 0.982 565 V HN 0.652 nan 8.190 nan 0.000 0.452 566 V N 2.874 122.800 119.914 0.021 0.000 3.130 566 V HA 0.751 4.869 4.120 -0.002 0.000 0.310 566 V C -0.662 175.373 176.094 -0.099 0.000 1.158 566 V CA -0.855 61.438 62.300 -0.011 0.000 1.029 566 V CB 2.210 34.045 31.823 0.020 0.000 1.057 566 V HN 0.430 nan 8.190 nan 0.000 0.436 567 V N 2.283 122.131 119.914 -0.110 0.000 2.432 567 V HA 0.617 4.736 4.120 -0.002 0.000 0.275 567 V C 0.381 176.324 176.094 -0.251 0.000 1.043 567 V CA 0.326 62.478 62.300 -0.247 0.000 0.925 567 V CB 1.201 32.877 31.823 -0.246 0.000 0.985 567 V HN 1.080 nan 8.190 nan 0.000 0.466 568 S N 3.137 118.623 115.700 -0.357 0.000 2.513 568 S HA 0.595 5.063 4.470 -0.002 0.000 0.299 568 S C -0.209 174.119 174.600 -0.453 0.000 1.087 568 S CA -0.445 57.602 58.200 -0.255 0.000 1.012 568 S CB 0.955 64.089 63.200 -0.110 0.000 1.044 568 S HN 0.587 nan 8.310 nan 0.000 0.485 569 Y N 2.052 122.326 120.300 -0.044 0.000 2.458 569 Y HA 0.350 4.898 4.550 -0.002 0.000 0.256 569 Y C 1.579 177.455 175.900 -0.039 0.000 1.159 569 Y CA -0.087 57.983 58.100 -0.050 0.000 1.261 569 Y CB 0.335 38.768 38.460 -0.045 0.000 1.119 569 Y HN 0.528 nan 8.280 nan 0.000 0.524 570 K N 0.477 120.921 120.400 0.074 0.000 2.476 570 K HA 0.134 4.453 4.320 -0.002 0.000 0.196 570 K C -0.672 175.955 176.600 0.045 0.000 1.025 570 K CA 0.074 56.397 56.287 0.061 0.000 1.138 570 K CB 0.254 32.800 32.500 0.078 0.000 0.860 570 K HN 0.011 nan 8.250 nan 0.000 0.515 571 L N 1.376 122.587 121.223 -0.019 0.000 2.404 571 L HA 0.392 4.730 4.340 -0.002 0.000 0.272 571 L C -1.353 175.466 176.870 -0.086 0.000 0.980 571 L CA -0.682 54.116 54.840 -0.071 0.000 0.836 571 L CB 1.069 43.057 42.059 -0.118 0.000 1.238 571 L HN -0.071 nan 8.230 nan 0.000 0.408 572 L N 4.380 125.558 121.223 -0.075 0.000 2.331 572 L HA 0.484 4.823 4.340 -0.002 0.000 0.275 572 L C 0.148 176.973 176.870 -0.075 0.000 1.022 572 L CA -0.955 53.847 54.840 -0.063 0.000 0.812 572 L CB 1.523 43.556 42.059 -0.042 0.000 1.257 572 L HN 0.837 nan 8.230 nan 0.000 0.435 573 D N 0.341 120.703 120.400 -0.063 0.000 2.713 573 D HA -0.226 4.412 4.640 -0.002 0.000 0.231 573 D C -0.399 175.859 176.300 -0.070 0.000 1.173 573 D CA 0.860 54.826 54.000 -0.058 0.000 0.628 573 D CB -0.821 39.953 40.800 -0.043 0.000 1.033 573 D HN 0.678 nan 8.370 nan 0.000 0.419 574 A N -0.798 121.968 122.820 -0.090 0.000 2.488 574 A HA 0.595 4.913 4.320 -0.002 0.000 0.295 574 A C -2.183 175.337 177.584 -0.107 0.000 1.045 574 A CA -1.273 50.707 52.037 -0.096 0.000 0.703 574 A CB 1.935 20.860 19.000 -0.125 0.000 1.271 574 A HN -0.089 nan 8.150 nan 0.000 0.400 575 P HA -0.042 nan 4.420 nan 0.000 0.213 575 P C 0.643 177.852 177.300 -0.151 0.000 1.170 575 P CA 2.527 65.574 63.100 -0.088 0.000 0.902 575 P CB 0.328 32.008 31.700 -0.033 0.000 0.789 576 A N -2.345 120.388 122.820 -0.145 0.000 2.532 576 A HA 0.810 5.129 4.320 -0.002 0.000 0.290 576 A C -1.260 176.227 177.584 -0.161 0.000 1.143 576 A CA -0.028 51.854 52.037 -0.258 0.000 0.728 576 A CB 1.509 20.316 19.000 -0.321 0.000 1.317 576 A HN 0.211 nan 8.150 nan 0.000 0.414 577 A N -0.509 122.214 122.820 -0.162 0.000 2.564 577 A HA 0.763 5.081 4.320 -0.002 0.000 0.291 577 A C -1.762 175.920 177.584 0.163 0.000 1.102 577 A CA -0.359 51.665 52.037 -0.022 0.000 0.660 577 A CB 0.534 19.427 19.000 -0.179 0.000 1.283 577 A HN 0.943 nan 8.150 nan 0.000 0.430 578 I N 0.829 121.571 120.570 0.287 0.000 2.447 578 I HA 0.454 4.622 4.170 -0.002 0.000 0.287 578 I C -0.235 176.144 176.117 0.437 0.000 1.023 578 I CA -0.311 61.196 61.300 0.346 0.000 1.083 578 I CB 1.914 40.051 38.000 0.228 0.000 1.245 578 I HN 0.556 nan 8.210 nan 0.000 0.434 579 R N 3.989 124.664 120.500 0.292 0.000 2.437 579 R HA 0.439 4.777 4.340 -0.002 0.000 0.310 579 R C -0.333 176.041 176.300 0.123 0.000 0.955 579 R CA -0.694 55.492 56.100 0.144 0.000 0.851 579 R CB 2.071 32.388 30.300 0.027 0.000 1.161 579 R HN 0.661 nan 8.270 nan 0.000 0.446 580 T N -0.538 114.089 114.554 0.121 0.000 2.856 580 T HA 0.199 4.547 4.350 -0.002 0.000 0.306 580 T C 0.957 175.671 174.700 0.025 0.000 1.062 580 T CA -0.662 61.511 62.100 0.121 0.000 1.083 580 T CB 1.036 69.997 68.868 0.155 0.000 0.984 580 T HN 0.618 nan 8.240 nan 0.000 0.542 581 G N 1.743 110.560 108.800 0.028 0.000 2.432 581 G HA2 0.374 4.332 3.960 -0.002 0.000 0.239 581 G HA3 0.374 4.332 3.960 -0.002 0.000 0.239 581 G C 0.229 175.052 174.900 -0.127 0.000 1.291 581 G CA -0.865 44.219 45.100 -0.027 0.000 0.863 581 G HN 0.993 nan 8.290 nan 0.000 0.560 582 Q N 0.516 120.142 119.800 -0.290 0.000 2.524 582 Q HA 0.328 4.666 4.340 -0.002 0.000 0.246 582 Q C -0.430 175.199 176.000 -0.618 0.000 1.063 582 Q CA -0.360 55.090 55.803 -0.589 0.000 0.945 582 Q CB 0.228 28.386 28.738 -0.968 0.000 1.292 582 Q HN 0.728 nan 8.270 nan 0.000 0.518 583 F N -1.476 118.420 119.950 -0.090 0.000 3.071 583 F HA -0.145 4.380 4.527 -0.002 0.000 0.295 583 F C 0.439 176.118 175.800 -0.201 0.000 0.919 583 F CA 0.461 58.379 58.000 -0.137 0.000 1.050 583 F CB -2.025 36.915 39.000 -0.101 0.000 1.040 583 F HN 0.902 nan 8.300 nan 0.000 0.692 584 G N -1.050 107.657 108.800 -0.155 0.000 2.691 584 G HA2 0.385 4.343 3.960 -0.002 0.000 0.298 584 G HA3 0.385 4.343 3.960 -0.002 0.000 0.298 584 G C -0.956 173.854 174.900 -0.150 0.000 1.471 584 G CA -1.092 43.892 45.100 -0.194 0.000 0.912 584 G HN 0.183 nan 8.290 nan 0.000 0.553 585 W N 2.616 123.938 121.300 0.037 0.000 2.347 585 W HA 0.299 4.958 4.660 -0.002 0.000 0.333 585 W C 1.386 177.892 176.519 -0.022 0.000 1.383 585 W CA 0.168 57.506 57.345 -0.012 0.000 1.283 585 W CB 0.699 30.149 29.460 -0.017 0.000 1.253 585 W HN 0.688 nan 8.180 nan 0.000 0.563 586 S N 1.961 117.752 115.700 0.153 0.000 2.580 586 S HA 0.238 4.707 4.470 -0.002 0.000 0.266 586 S C 1.305 175.902 174.600 -0.004 0.000 1.354 586 S CA 0.038 58.260 58.200 0.037 0.000 1.008 586 S CB 1.191 64.383 63.200 -0.013 0.000 0.898 586 S HN 0.558 nan 8.310 nan 0.000 0.555 587 A N 2.172 124.941 122.820 -0.086 0.000 1.903 587 A HA -0.260 4.058 4.320 -0.002 0.000 0.219 587 A C 2.114 179.487 177.584 -0.351 0.000 1.191 587 A CA 2.506 54.329 52.037 -0.357 0.000 0.638 587 A CB -1.848 16.857 19.000 -0.492 0.000 0.823 587 A HN 1.001 nan 8.150 nan 0.000 0.451 588 N N -1.449 117.120 118.700 -0.218 0.000 2.205 588 N HA -0.177 4.561 4.740 -0.002 0.000 0.186 588 N C 1.571 176.989 175.510 -0.152 0.000 1.015 588 N CA 2.078 55.023 53.050 -0.174 0.000 0.862 588 N CB -0.270 38.146 38.487 -0.117 0.000 0.986 588 N HN 0.434 nan 8.380 nan 0.000 0.429 589 M N 0.521 120.050 119.600 -0.118 0.000 2.123 589 M HA 0.042 4.521 4.480 -0.002 0.000 0.263 589 M C 1.758 177.966 176.300 -0.154 0.000 1.069 589 M CA 1.314 56.539 55.300 -0.124 0.000 1.133 589 M CB -0.235 32.329 32.600 -0.059 0.000 1.356 589 M HN 0.140 nan 8.290 nan 0.000 0.415 590 E N -0.244 119.892 120.200 -0.107 0.000 2.033 590 E HA -0.320 4.029 4.350 -0.002 0.000 0.199 590 E C 2.058 178.547 176.600 -0.185 0.000 1.011 590 E CA 1.757 58.089 56.400 -0.114 0.000 0.815 590 E CB -0.496 29.253 29.700 0.082 0.000 0.755 590 E HN 0.503 nan 8.360 nan 0.000 0.451 591 R N 0.911 121.304 120.500 -0.179 0.000 2.198 591 R HA -0.236 4.103 4.340 -0.002 0.000 0.258 591 R C 2.019 178.230 176.300 -0.147 0.000 1.173 591 R CA 1.837 57.843 56.100 -0.157 0.000 0.991 591 R CB -0.334 29.854 30.300 -0.187 0.000 0.879 591 R HN 0.227 nan 8.270 nan 0.000 0.460 592 I N -0.127 120.339 120.570 -0.174 0.000 2.512 592 I HA -0.128 4.041 4.170 -0.002 0.000 0.247 592 I C 2.371 178.356 176.117 -0.221 0.000 1.094 592 I CA 0.591 61.792 61.300 -0.164 0.000 1.427 592 I CB -0.162 37.754 38.000 -0.140 0.000 1.149 592 I HN 0.112 nan 8.210 nan 0.000 0.438 593 M N 1.137 120.543 119.600 -0.323 0.000 2.267 593 M HA -0.218 4.260 4.480 -0.002 0.000 0.263 593 M C 2.200 178.132 176.300 -0.614 0.000 1.063 593 M CA 1.841 56.858 55.300 -0.471 0.000 1.090 593 M CB -0.563 31.661 32.600 -0.627 0.000 1.392 593 M HN 0.241 nan 8.290 nan 0.000 0.422 594 K N 0.679 120.758 120.400 -0.536 0.000 2.242 594 K HA 0.186 4.504 4.320 -0.002 0.000 0.200 594 K C 1.916 178.479 176.600 -0.061 0.000 1.050 594 K CA 0.938 57.050 56.287 -0.291 0.000 0.981 594 K CB -0.166 32.303 32.500 -0.051 0.000 0.795 594 K HN 0.097 nan 8.250 nan 0.000 0.477 595 A N 1.010 123.778 122.820 -0.088 0.000 2.070 595 A HA -0.111 4.207 4.320 -0.002 0.000 0.220 595 A C 2.091 179.655 177.584 -0.034 0.000 1.159 595 A CA 1.031 53.042 52.037 -0.044 0.000 0.656 595 A CB -0.427 18.540 19.000 -0.055 0.000 0.800 595 A HN 0.361 nan 8.150 nan 0.000 0.453 596 Q N -0.482 119.284 119.800 -0.057 0.000 2.020 596 Q HA -0.052 4.287 4.340 -0.002 0.000 0.198 596 Q C 2.461 178.464 176.000 0.006 0.000 0.974 596 Q CA 1.605 57.387 55.803 -0.036 0.000 0.829 596 Q CB -0.650 28.051 28.738 -0.063 0.000 0.894 596 Q HN 0.604 nan 8.270 nan 0.000 0.433 597 A N 0.633 123.481 122.820 0.045 0.000 2.024 597 A HA -0.129 4.189 4.320 -0.002 0.000 0.220 597 A C 1.787 179.408 177.584 0.062 0.000 1.164 597 A CA 0.994 53.085 52.037 0.091 0.000 0.643 597 A CB -0.582 18.537 19.000 0.198 0.000 0.806 597 A HN 0.358 nan 8.150 nan 0.000 0.451 598 L N -1.487 119.766 121.223 0.050 0.000 2.715 598 L HA 0.176 4.514 4.340 -0.002 0.000 0.238 598 L C 1.702 178.582 176.870 0.017 0.000 1.212 598 L CA 0.092 54.953 54.840 0.034 0.000 1.017 598 L CB -0.166 41.913 42.059 0.034 0.000 1.269 598 L HN 0.344 nan 8.230 nan 0.000 0.452 599 R N -2.270 118.238 120.500 0.014 0.000 2.725 599 R HA 0.129 4.468 4.340 -0.002 0.000 0.207 599 R C -0.037 176.268 176.300 0.009 0.000 0.924 599 R CA -0.362 55.742 56.100 0.007 0.000 1.098 599 R CB 0.700 30.999 30.300 -0.002 0.000 1.602 599 R HN 0.090 nan 8.270 nan 0.000 0.615 600 D N 2.617 123.026 120.400 0.014 0.000 2.352 600 D HA 0.027 4.665 4.640 -0.002 0.000 0.245 600 D C -0.188 176.124 176.300 0.020 0.000 1.224 600 D CA 0.306 54.316 54.000 0.016 0.000 0.879 600 D CB 1.260 42.072 40.800 0.021 0.000 1.057 600 D HN 0.137 nan 8.370 nan 0.000 0.491 601 S N 1.194 116.903 115.700 0.015 0.000 4.175 601 S HA 0.153 4.622 4.470 -0.002 0.000 0.193 601 S C 0.891 175.500 174.600 0.015 0.000 1.373 601 S CA -0.454 57.755 58.200 0.015 0.000 0.908 601 S CB -0.173 63.034 63.200 0.011 0.000 1.547 601 S HN 0.401 nan 8.310 nan 0.000 0.440 602 S N 0.425 116.136 115.700 0.019 0.000 1.972 602 S HA 0.216 4.684 4.470 -0.002 0.000 0.236 602 S C 0.100 174.714 174.600 0.023 0.000 0.881 602 S CA -0.518 57.692 58.200 0.018 0.000 1.563 602 S CB -0.555 62.654 63.200 0.016 0.000 1.099 602 S HN 0.495 nan 8.310 nan 0.000 0.505 603 M N 2.201 121.822 119.600 0.034 0.000 2.277 603 M HA 0.516 4.994 4.480 -0.002 0.000 0.350 603 M C 0.373 176.694 176.300 0.035 0.000 1.180 603 M CA -0.114 55.214 55.300 0.047 0.000 1.103 603 M CB 1.437 34.086 32.600 0.082 0.000 1.577 603 M HN 0.231 nan 8.290 nan 0.000 0.459 604 S N 0.107 115.813 115.700 0.009 0.000 2.591 604 S HA 0.192 4.661 4.470 -0.002 0.000 0.235 604 S C 0.662 175.197 174.600 -0.108 0.000 1.074 604 S CA -0.082 58.100 58.200 -0.030 0.000 0.925 604 S CB 0.623 63.805 63.200 -0.031 0.000 0.818 604 S HN 0.722 nan 8.310 nan 0.000 0.535 605 S N -1.230 114.360 115.700 -0.183 0.000 4.205 605 S HA 0.715 5.184 4.470 -0.002 0.000 0.268 605 S C -1.010 173.293 174.600 -0.496 0.000 1.082 605 S CA -0.265 57.601 58.200 -0.556 0.000 1.431 605 S CB 0.453 63.373 63.200 -0.467 0.000 1.370 605 S HN 0.505 nan 8.310 nan 0.000 0.740 606 Y N -1.832 118.487 120.300 0.032 0.000 2.185 606 Y HA 0.502 5.051 4.550 -0.002 0.000 0.073 606 Y C 1.048 176.977 175.900 0.049 0.000 1.007 606 Y CA -0.415 57.700 58.100 0.025 0.000 1.746 606 Y CB 0.012 38.475 38.460 0.006 0.000 1.065 606 Y HN 0.388 nan 8.280 nan 0.000 0.180 607 M N 0.070 119.925 119.600 0.425 0.000 2.627 607 M HA 0.279 4.758 4.480 -0.002 0.000 0.236 607 M C 1.427 177.932 176.300 0.342 0.000 1.483 607 M CA 1.547 57.042 55.300 0.324 0.000 1.139 607 M CB 0.743 33.562 32.600 0.366 0.000 1.399 607 M HN 0.802 nan 8.290 nan 0.000 0.549 608 S N 0.974 117.015 115.700 0.569 0.000 4.155 608 S HA -0.232 4.237 4.470 -0.002 0.000 0.604 608 S C 0.165 174.982 174.600 0.363 0.000 1.871 608 S CA 2.772 61.266 58.200 0.491 0.000 4.248 608 S CB -1.577 61.782 63.200 0.264 0.000 0.206 608 S HN 1.540 nan 8.310 nan 0.000 0.460 609 S N 0.346 116.206 115.700 0.267 0.000 2.802 609 S HA 0.279 4.748 4.470 -0.002 0.000 0.272 609 S C -1.795 172.901 174.600 0.160 0.000 0.788 609 S CA 0.388 58.722 58.200 0.223 0.000 1.016 609 S CB -0.270 63.083 63.200 0.256 0.000 1.278 609 S HN 0.890 nan 8.310 nan 0.000 0.494 610 K N 1.817 122.291 120.400 0.124 0.000 2.322 610 K HA 0.473 4.792 4.320 -0.002 0.000 0.283 610 K C -0.513 176.144 176.600 0.095 0.000 1.042 610 K CA -0.458 55.885 56.287 0.092 0.000 0.958 610 K CB 0.640 33.187 32.500 0.078 0.000 0.984 610 K HN 0.409 nan 8.250 nan 0.000 0.473 611 K N 1.224 121.670 120.400 0.077 0.000 2.182 611 K HA 0.300 4.619 4.320 -0.002 0.000 0.262 611 K C -0.969 175.701 176.600 0.116 0.000 0.957 611 K CA -0.277 56.061 56.287 0.085 0.000 0.842 611 K CB 1.888 34.403 32.500 0.026 0.000 1.099 611 K HN 0.378 nan 8.250 nan 0.000 0.438 612 T N 3.118 117.762 114.554 0.150 0.000 2.815 612 T HA 0.302 4.651 4.350 -0.002 0.000 0.289 612 T C -1.296 173.559 174.700 0.258 0.000 1.000 612 T CA -0.495 61.706 62.100 0.168 0.000 0.958 612 T CB 0.113 69.050 68.868 0.115 0.000 0.944 612 T HN 0.269 nan 8.240 nan 0.000 0.442 613 F N 3.888 123.894 119.950 0.092 0.000 2.413 613 F HA 0.360 4.886 4.527 -0.002 0.000 0.359 613 F C 0.462 176.305 175.800 0.071 0.000 1.122 613 F CA -1.315 56.752 58.000 0.113 0.000 1.160 613 F CB 0.260 39.335 39.000 0.126 0.000 1.146 613 F HN 0.494 nan 8.300 nan 0.000 0.514 614 E N 5.603 125.645 120.200 -0.263 0.000 2.191 614 E HA 0.361 4.710 4.350 -0.002 0.000 0.278 614 E C -1.063 175.238 176.600 -0.498 0.000 0.972 614 E CA -0.896 55.337 56.400 -0.278 0.000 0.804 614 E CB 2.214 31.860 29.700 -0.089 0.000 1.110 614 E HN 0.387 nan 8.360 nan 0.000 0.394 615 I N 1.787 122.113 120.570 -0.407 0.000 2.404 615 I HA 0.084 4.252 4.170 -0.002 0.000 0.293 615 I C -0.225 175.663 176.117 -0.382 0.000 0.992 615 I CA -0.181 60.878 61.300 -0.402 0.000 1.149 615 I CB 1.909 39.702 38.000 -0.345 0.000 1.315 615 I HN 0.268 nan 8.210 nan 0.000 0.446 616 S N 7.886 123.386 115.700 -0.333 0.000 2.448 616 S HA 0.502 4.970 4.470 -0.002 0.000 0.320 616 S C -1.976 172.430 174.600 -0.323 0.000 1.071 616 S CA -1.379 56.621 58.200 -0.333 0.000 1.113 616 S CB 0.898 63.960 63.200 -0.230 0.000 0.972 616 S HN 0.364 nan 8.310 nan 0.000 0.465 617 P HA 0.009 nan 4.420 nan 0.000 0.221 617 P C 1.128 178.356 177.300 -0.121 0.000 1.150 617 P CA 0.614 63.485 63.100 -0.382 0.000 0.800 617 P CB 0.191 31.576 31.700 -0.525 0.000 0.787 618 K N -0.358 119.975 120.400 -0.112 0.000 2.280 618 K HA 0.053 4.372 4.320 -0.002 0.000 0.202 618 K C 0.716 177.294 176.600 -0.036 0.000 1.047 618 K CA 0.695 56.958 56.287 -0.040 0.000 0.942 618 K CB -0.759 31.723 32.500 -0.030 0.000 0.739 618 K HN 0.107 nan 8.250 nan 0.000 0.457 619 S N 2.356 118.018 115.700 -0.063 0.000 2.474 619 S HA 0.104 4.573 4.470 -0.002 0.000 0.276 619 S C -1.521 173.071 174.600 -0.014 0.000 1.227 619 S CA -1.307 56.867 58.200 -0.043 0.000 1.050 619 S CB 1.353 64.516 63.200 -0.061 0.000 0.939 619 S HN 0.026 nan 8.310 nan 0.000 0.490 620 P HA -0.147 nan 4.420 nan 0.000 0.216 620 P C 1.180 178.493 177.300 0.021 0.000 1.150 620 P CA 1.118 64.227 63.100 0.016 0.000 0.843 620 P CB -0.080 31.626 31.700 0.010 0.000 0.787 621 I N -1.018 119.559 120.570 0.012 0.000 2.194 621 I HA -0.254 3.915 4.170 -0.002 0.000 0.246 621 I C 2.369 178.506 176.117 0.032 0.000 1.093 621 I CA 1.601 62.913 61.300 0.019 0.000 1.355 621 I CB -1.091 36.917 38.000 0.013 0.000 1.046 621 I HN -0.143 nan 8.210 nan 0.000 0.413 622 I N 0.286 120.871 120.570 0.025 0.000 2.193 622 I HA -0.198 3.970 4.170 -0.002 0.000 0.240 622 I C 2.361 178.553 176.117 0.125 0.000 1.084 622 I CA 1.422 62.753 61.300 0.052 0.000 1.365 622 I CB -0.664 37.322 38.000 -0.022 0.000 1.064 622 I HN 0.072 nan 8.210 nan 0.000 0.410 623 K N 0.068 120.543 120.400 0.125 0.000 2.107 623 K HA -0.319 4.000 4.320 -0.002 0.000 0.211 623 K C 2.097 178.745 176.600 0.080 0.000 1.049 623 K CA 2.063 58.435 56.287 0.141 0.000 0.927 623 K CB -0.263 32.293 32.500 0.094 0.000 0.714 623 K HN 0.240 nan 8.250 nan 0.000 0.452 624 E N 1.280 121.515 120.200 0.059 0.000 2.047 624 E HA -0.108 4.240 4.350 -0.002 0.000 0.191 624 E C 1.851 178.474 176.600 0.039 0.000 0.987 624 E CA 1.099 57.521 56.400 0.038 0.000 0.799 624 E CB -0.237 29.481 29.700 0.031 0.000 0.752 624 E HN 0.230 nan 8.360 nan 0.000 0.449 625 L N 0.058 121.314 121.223 0.056 0.000 2.083 625 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 625 L C 2.838 179.738 176.870 0.050 0.000 1.083 625 L CA 2.018 56.892 54.840 0.057 0.000 0.752 625 L CB -0.778 41.327 42.059 0.077 0.000 0.899 625 L HN 0.240 nan 8.230 nan 0.000 0.433 626 K N 0.086 120.522 120.400 0.060 0.000 2.032 626 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 626 K C 2.068 178.647 176.600 -0.034 0.000 1.048 626 K CA 1.589 57.870 56.287 -0.011 0.000 0.927 626 K CB -0.667 31.764 32.500 -0.115 0.000 0.712 626 K HN 0.163 nan 8.250 nan 0.000 0.441 627 K N 0.280 120.670 120.400 -0.017 0.000 2.032 627 K HA -0.092 4.227 4.320 -0.002 0.000 0.209 627 K C 2.283 178.877 176.600 -0.011 0.000 1.048 627 K CA 1.561 57.837 56.287 -0.019 0.000 0.927 627 K CB -0.247 32.249 32.500 -0.007 0.000 0.712 627 K HN 0.491 nan 8.250 nan 0.000 0.441 628 R N 0.461 120.962 120.500 0.001 0.000 2.115 628 R HA -0.020 4.319 4.340 -0.002 0.000 0.230 628 R C 2.352 178.653 176.300 0.001 0.000 1.111 628 R CA 0.733 56.835 56.100 0.003 0.000 0.976 628 R CB -0.371 29.935 30.300 0.011 0.000 0.870 628 R HN -0.026 nan 8.270 nan 0.000 0.445 629 V N 1.597 121.512 119.914 0.001 0.000 2.379 629 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 629 V C 1.079 177.165 176.094 -0.013 0.000 1.044 629 V CA 1.651 63.950 62.300 -0.001 0.000 1.036 629 V CB -0.292 31.534 31.823 0.005 0.000 0.664 629 V HN 0.196 nan 8.190 nan 0.000 0.453 630 D N 0.468 120.851 120.400 -0.028 0.000 2.368 630 D HA -0.028 4.611 4.640 -0.002 0.000 0.250 630 D C 0.782 177.068 176.300 -0.023 0.000 1.142 630 D CA 0.563 54.542 54.000 -0.034 0.000 0.925 630 D CB -0.085 40.683 40.800 -0.054 0.000 0.896 630 D HN 0.582 nan 8.370 nan 0.000 0.525 631 E N -1.114 119.077 120.200 -0.014 0.000 3.843 631 E HA 0.286 4.635 4.350 -0.002 0.000 0.189 631 E C 0.915 177.512 176.600 -0.006 0.000 1.013 631 E CA -0.283 56.111 56.400 -0.010 0.000 1.395 631 E CB 0.912 30.607 29.700 -0.008 0.000 1.136 631 E HN 0.089 nan 8.360 nan 0.000 0.444 632 G N 0.689 109.486 108.800 -0.005 0.000 2.284 632 G HA2 -0.380 3.578 3.960 -0.002 0.000 0.268 632 G HA3 -0.380 3.578 3.960 -0.002 0.000 0.268 632 G C 0.964 175.863 174.900 -0.000 0.000 0.980 632 G CA 0.308 45.406 45.100 -0.003 0.000 0.631 632 G HN 0.521 nan 8.290 nan 0.000 0.548 633 G N 0.191 108.991 108.800 0.001 0.000 3.352 633 G HA2 0.498 4.456 3.960 -0.002 0.000 0.236 633 G HA3 0.498 4.456 3.960 -0.002 0.000 0.236 633 G C 1.345 176.249 174.900 0.007 0.000 1.324 633 G CA 1.198 46.300 45.100 0.004 0.000 1.404 633 G HN 1.365 nan 8.290 nan 0.000 0.542 634 A N -0.042 122.781 122.820 0.006 0.000 2.015 634 A HA 0.042 4.361 4.320 -0.002 0.000 0.219 634 A C 1.712 179.301 177.584 0.008 0.000 1.163 634 A CA 0.921 52.962 52.037 0.008 0.000 0.646 634 A CB 0.092 19.096 19.000 0.006 0.000 0.806 634 A HN 0.462 nan 8.150 nan 0.000 0.448 635 Q N 0.320 120.123 119.800 0.005 0.000 2.227 635 Q HA 0.161 4.500 4.340 -0.002 0.000 0.332 635 Q C -1.545 174.457 176.000 0.003 0.000 0.878 635 Q CA -0.445 55.360 55.803 0.003 0.000 1.120 635 Q CB 0.853 29.591 28.738 0.001 0.000 1.315 635 Q HN 0.345 nan 8.270 nan 0.000 0.414 636 D N 0.953 121.356 120.400 0.006 0.000 2.351 636 D HA 0.024 4.662 4.640 -0.002 0.000 0.251 636 D C 0.816 177.119 176.300 0.005 0.000 1.137 636 D CA 0.098 54.101 54.000 0.005 0.000 0.879 636 D CB 1.340 42.144 40.800 0.007 0.000 1.181 636 D HN 0.107 nan 8.370 nan 0.000 0.448 637 K N 0.561 120.963 120.400 0.003 0.000 2.113 637 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 637 K C 1.878 178.481 176.600 0.004 0.000 1.047 637 K CA 1.349 57.638 56.287 0.002 0.000 0.928 637 K CB -0.183 32.317 32.500 -0.000 0.000 0.716 637 K HN 0.393 nan 8.250 nan 0.000 0.446 638 T N 0.355 114.912 114.554 0.005 0.000 2.708 638 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 638 T C 1.950 176.659 174.700 0.014 0.000 1.037 638 T CA 1.417 63.522 62.100 0.007 0.000 1.146 638 T CB -0.238 68.634 68.868 0.006 0.000 0.865 638 T HN 0.027 nan 8.240 nan 0.000 0.435 639 V N 1.121 121.045 119.914 0.016 0.000 2.453 639 V HA 0.011 4.130 4.120 -0.002 0.000 0.247 639 V C 2.666 178.776 176.094 0.027 0.000 1.048 639 V CA 1.865 64.180 62.300 0.025 0.000 1.049 639 V CB -0.731 31.106 31.823 0.024 0.000 0.672 639 V HN 0.485 nan 8.190 nan 0.000 0.457 640 K N 0.531 120.942 120.400 0.017 0.000 2.009 640 K HA -0.246 4.073 4.320 -0.002 0.000 0.210 640 K C 1.856 178.467 176.600 0.019 0.000 1.049 640 K CA 2.231 58.526 56.287 0.012 0.000 0.929 640 K CB -0.257 32.245 32.500 0.004 0.000 0.714 640 K HN 0.414 nan 8.250 nan 0.000 0.440 641 D N 0.366 120.777 120.400 0.017 0.000 2.178 641 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 641 D C 1.738 178.058 176.300 0.033 0.000 0.980 641 D CA 0.719 54.730 54.000 0.019 0.000 0.842 641 D CB 0.005 40.808 40.800 0.006 0.000 0.948 641 D HN 0.097 nan 8.370 nan 0.000 0.472 642 L N 0.263 121.509 121.223 0.039 0.000 2.044 642 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 642 L C 2.229 179.154 176.870 0.092 0.000 1.075 642 L CA 1.419 56.293 54.840 0.057 0.000 0.747 642 L CB -0.721 41.368 42.059 0.051 0.000 0.903 642 L HN 0.003 nan 8.230 nan 0.000 0.435 643 T N -0.527 114.081 114.554 0.090 0.000 2.580 643 T HA -0.265 4.083 4.350 -0.002 0.000 0.265 643 T C 1.931 176.689 174.700 0.098 0.000 1.063 643 T CA 1.594 63.763 62.100 0.115 0.000 1.170 643 T CB -0.316 68.591 68.868 0.066 0.000 0.863 643 T HN 0.159 nan 8.240 nan 0.000 0.418 644 K N 0.852 121.285 120.400 0.055 0.000 2.059 644 K HA -0.139 4.179 4.320 -0.002 0.000 0.212 644 K C 2.360 179.057 176.600 0.160 0.000 1.050 644 K CA 1.465 57.793 56.287 0.069 0.000 0.927 644 K CB -0.731 31.800 32.500 0.051 0.000 0.714 644 K HN 0.269 nan 8.250 nan 0.000 0.447 645 L N 1.453 122.764 121.223 0.146 0.000 2.056 645 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 645 L C 2.362 179.359 176.870 0.212 0.000 1.078 645 L CA 1.276 56.227 54.840 0.184 0.000 0.749 645 L CB -0.421 41.691 42.059 0.087 0.000 0.901 645 L HN 0.189 nan 8.230 nan 0.000 0.433 646 L N -1.869 119.473 121.223 0.198 0.000 2.079 646 L HA -0.268 4.070 4.340 -0.002 0.000 0.210 646 L C 2.449 179.499 176.870 0.300 0.000 1.081 646 L CA 1.482 56.470 54.840 0.247 0.000 0.752 646 L CB -0.607 41.633 42.059 0.302 0.000 0.896 646 L HN 0.384 nan 8.230 nan 0.000 0.433 647 Y N 0.935 121.269 120.300 0.057 0.000 2.109 647 Y HA -0.249 4.299 4.550 -0.002 0.000 0.285 647 Y C 2.623 178.478 175.900 -0.075 0.000 1.131 647 Y CA 1.581 59.559 58.100 -0.203 0.000 1.121 647 Y CB -0.199 37.967 38.460 -0.490 0.000 0.987 647 Y HN 0.119 nan 8.280 nan 0.000 0.495 648 E N -0.460 119.687 120.200 -0.088 0.000 2.086 648 E HA -0.235 4.113 4.350 -0.002 0.000 0.200 648 E C 2.112 178.587 176.600 -0.210 0.000 1.012 648 E CA 2.126 58.395 56.400 -0.218 0.000 0.812 648 E CB -0.689 28.999 29.700 -0.019 0.000 0.743 648 E HN 0.508 nan 8.360 nan 0.000 0.453 649 T N 1.385 115.947 114.554 0.013 0.000 2.684 649 T HA -0.182 4.166 4.350 -0.002 0.000 0.267 649 T C 2.002 176.694 174.700 -0.013 0.000 1.036 649 T CA 1.716 63.843 62.100 0.046 0.000 1.148 649 T CB -0.340 68.603 68.868 0.126 0.000 0.863 649 T HN 0.334 nan 8.240 nan 0.000 0.436 650 A N 1.401 124.221 122.820 0.000 0.000 1.892 650 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 650 A C 2.314 179.877 177.584 -0.036 0.000 1.188 650 A CA 1.580 53.631 52.037 0.023 0.000 0.631 650 A CB -1.043 18.076 19.000 0.198 0.000 0.822 650 A HN 0.508 nan 8.150 nan 0.000 0.447 651 L N -0.938 120.161 121.223 -0.208 0.000 2.013 651 L HA -0.242 4.096 4.340 -0.002 0.000 0.212 651 L C 2.548 179.448 176.870 0.050 0.000 1.073 651 L CA 0.973 55.738 54.840 -0.125 0.000 0.753 651 L CB -0.696 41.162 42.059 -0.336 0.000 0.890 651 L HN 0.302 nan 8.230 nan 0.000 0.432 652 L N -0.520 120.674 121.223 -0.049 0.000 1.961 652 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 652 L C 2.682 179.555 176.870 0.005 0.000 1.072 652 L CA 2.154 56.978 54.840 -0.026 0.000 0.749 652 L CB -1.793 40.233 42.059 -0.055 0.000 0.889 652 L HN 0.252 nan 8.230 nan 0.000 0.432 653 T N -0.098 114.454 114.554 -0.004 0.000 2.653 653 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 653 T C 1.607 176.301 174.700 -0.011 0.000 1.035 653 T CA 1.827 63.914 62.100 -0.022 0.000 1.154 653 T CB -0.195 68.645 68.868 -0.046 0.000 0.862 653 T HN 0.269 nan 8.240 nan 0.000 0.441 654 S N 0.291 116.028 115.700 0.063 0.000 2.803 654 S HA 0.388 4.856 4.470 -0.002 0.000 0.228 654 S C 1.144 175.832 174.600 0.146 0.000 0.953 654 S CA 0.247 58.548 58.200 0.169 0.000 0.983 654 S CB -0.211 63.189 63.200 0.333 0.000 0.784 654 S HN 0.812 nan 8.310 nan 0.000 0.498 655 G N 1.403 110.231 108.800 0.046 0.000 2.370 655 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.295 655 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.295 655 G C -0.373 174.396 174.900 -0.218 0.000 1.045 655 G CA -0.192 44.864 45.100 -0.074 0.000 1.199 655 G HN 0.439 nan 8.290 nan 0.000 0.513 656 F N -0.153 119.773 119.950 -0.040 0.000 2.613 656 F HA 0.703 5.228 4.527 -0.002 0.000 0.314 656 F C 0.739 176.495 175.800 -0.073 0.000 1.075 656 F CA -0.252 57.721 58.000 -0.046 0.000 0.945 656 F CB 2.061 41.026 39.000 -0.058 0.000 1.310 656 F HN 0.411 nan 8.300 nan 0.000 0.467 657 S N 2.746 118.548 115.700 0.170 0.000 2.601 657 S HA 0.712 5.181 4.470 -0.002 0.000 0.271 657 S C -0.281 174.330 174.600 0.019 0.000 1.305 657 S CA -0.812 57.421 58.200 0.055 0.000 1.022 657 S CB 0.743 63.971 63.200 0.047 0.000 0.940 657 S HN 0.648 nan 8.310 nan 0.000 0.525 658 L N -0.162 121.006 121.223 -0.091 0.000 2.985 658 L HA 0.678 5.016 4.340 -0.002 0.000 0.201 658 L C -0.383 176.428 176.870 -0.100 0.000 1.291 658 L CA -0.991 53.745 54.840 -0.173 0.000 1.141 658 L CB 0.199 42.037 42.059 -0.369 0.000 2.131 658 L HN 0.486 nan 8.230 nan 0.000 0.538 659 D N 0.704 121.044 120.400 -0.100 0.000 2.432 659 D HA 0.270 4.909 4.640 -0.002 0.000 0.265 659 D C -1.047 175.252 176.300 -0.002 0.000 1.160 659 D CA -0.013 53.971 54.000 -0.027 0.000 0.911 659 D CB 0.810 41.614 40.800 0.006 0.000 1.052 659 D HN 0.503 nan 8.370 nan 0.000 0.508 660 E N 0.431 120.632 120.200 0.001 0.000 7.835 660 E HA -0.108 4.240 4.350 -0.002 0.000 0.463 660 E C -2.119 174.516 176.600 0.058 0.000 0.612 660 E CA -0.303 56.114 56.400 0.028 0.000 1.100 660 E CB -0.803 28.917 29.700 0.034 0.000 0.976 660 E HN 0.251 nan 8.360 nan 0.000 0.262 661 P HA -0.170 nan 4.420 nan 0.000 0.206 661 P C 0.961 178.334 177.300 0.122 0.000 1.209 661 P CA 2.016 65.173 63.100 0.096 0.000 0.923 661 P CB -0.234 31.505 31.700 0.065 0.000 0.761 662 T N 1.534 116.135 114.554 0.078 0.000 1.881 662 T HA -0.333 4.015 4.350 -0.002 0.000 0.144 662 T C 1.975 176.724 174.700 0.081 0.000 1.872 662 T CA 3.271 65.409 62.100 0.063 0.000 0.930 662 T CB -2.080 66.815 68.868 0.045 0.000 0.811 662 T HN 0.355 nan 8.240 nan 0.000 0.402 663 S N 1.868 117.618 115.700 0.084 0.000 2.429 663 S HA -0.275 4.194 4.470 -0.002 0.000 0.251 663 S C 1.671 176.353 174.600 0.136 0.000 1.104 663 S CA 2.099 60.356 58.200 0.095 0.000 1.130 663 S CB -1.109 62.150 63.200 0.098 0.000 1.000 663 S HN 0.468 nan 8.310 nan 0.000 0.449 664 F N 2.835 122.791 119.950 0.009 0.000 2.128 664 F HA 0.190 4.716 4.527 -0.002 0.000 0.295 664 F C 2.557 178.361 175.800 0.007 0.000 1.100 664 F CA 0.398 58.404 58.000 0.009 0.000 1.260 664 F CB -1.149 37.856 39.000 0.007 0.000 1.009 664 F HN 0.236 nan 8.300 nan 0.000 0.476 665 A N 0.064 122.910 122.820 0.043 0.000 1.848 665 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 665 A C 2.399 179.916 177.584 -0.112 0.000 1.220 665 A CA 2.839 54.846 52.037 -0.051 0.000 0.645 665 A CB -1.544 17.468 19.000 0.021 0.000 0.842 665 A HN 0.439 nan 8.150 nan 0.000 0.451 666 S N -0.312 115.358 115.700 -0.050 0.000 2.412 666 S HA -0.314 4.154 4.470 -0.002 0.000 0.246 666 S C 2.075 176.621 174.600 -0.091 0.000 1.073 666 S CA 1.816 59.986 58.200 -0.050 0.000 1.186 666 S CB -0.563 62.627 63.200 -0.016 0.000 1.084 666 S HN 0.529 nan 8.310 nan 0.000 0.434 667 R N 0.697 121.126 120.500 -0.117 0.000 2.133 667 R HA -0.013 4.326 4.340 -0.002 0.000 0.247 667 R C 2.177 178.365 176.300 -0.185 0.000 1.151 667 R CA 1.248 57.266 56.100 -0.136 0.000 0.971 667 R CB -1.144 29.068 30.300 -0.147 0.000 0.866 667 R HN 0.509 nan 8.270 nan 0.000 0.447 668 I N 1.132 121.531 120.570 -0.285 0.000 2.235 668 I HA -0.238 3.931 4.170 -0.002 0.000 0.241 668 I C 1.807 177.840 176.117 -0.140 0.000 1.085 668 I CA 0.951 62.099 61.300 -0.254 0.000 1.378 668 I CB -0.354 37.433 38.000 -0.355 0.000 1.076 668 I HN 0.122 nan 8.210 nan 0.000 0.415 669 N N 1.129 119.759 118.700 -0.115 0.000 2.091 669 N HA -0.256 4.483 4.740 -0.002 0.000 0.193 669 N C 1.955 177.431 175.510 -0.057 0.000 1.021 669 N CA 1.590 54.597 53.050 -0.071 0.000 0.862 669 N CB -0.537 37.917 38.487 -0.054 0.000 1.018 669 N HN 0.279 nan 8.380 nan 0.000 0.429 670 R N 0.384 120.848 120.500 -0.059 0.000 2.115 670 R HA 0.156 4.494 4.340 -0.002 0.000 0.230 670 R C 1.677 177.953 176.300 -0.040 0.000 1.111 670 R CA 0.412 56.487 56.100 -0.042 0.000 0.976 670 R CB -0.191 30.086 30.300 -0.038 0.000 0.870 670 R HN 0.181 nan 8.270 nan 0.000 0.445 671 L N 0.239 121.429 121.223 -0.054 0.000 2.611 671 L HA 0.166 4.505 4.340 -0.002 0.000 0.229 671 L C 1.308 178.153 176.870 -0.043 0.000 1.137 671 L CA 0.785 55.598 54.840 -0.045 0.000 0.901 671 L CB -0.273 41.753 42.059 -0.053 0.000 1.098 671 L HN 0.242 nan 8.230 nan 0.000 0.456 672 I N -1.697 118.845 120.570 -0.046 0.000 2.685 672 I HA -0.105 4.063 4.170 -0.002 0.000 0.251 672 I C 2.400 178.501 176.117 -0.027 0.000 1.102 672 I CA 0.328 61.606 61.300 -0.036 0.000 1.442 672 I CB 0.055 38.031 38.000 -0.040 0.000 1.194 672 I HN 0.032 nan 8.210 nan 0.000 0.448 673 S N 1.180 116.863 115.700 -0.028 0.000 2.365 673 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 673 S C 1.951 176.541 174.600 -0.017 0.000 1.039 673 S CA 1.785 59.972 58.200 -0.021 0.000 1.033 673 S CB -0.294 62.893 63.200 -0.022 0.000 0.887 673 S HN 0.235 nan 8.310 nan 0.000 0.447 674 L N 0.450 121.662 121.223 -0.018 0.000 2.209 674 L HA 0.135 4.474 4.340 -0.002 0.000 0.207 674 L C 2.473 179.335 176.870 -0.012 0.000 1.094 674 L CA 0.837 55.670 54.840 -0.013 0.000 0.790 674 L CB -0.726 41.326 42.059 -0.012 0.000 0.932 674 L HN 0.374 nan 8.230 nan 0.000 0.447 675 G N -0.596 108.195 108.800 -0.015 0.000 2.615 675 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.213 675 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.213 675 G C 1.164 176.058 174.900 -0.011 0.000 1.135 675 G CA 0.888 45.980 45.100 -0.013 0.000 0.772 675 G HN 0.324 nan 8.290 nan 0.000 0.542 676 L N -1.046 120.171 121.223 -0.011 0.000 2.865 676 L HA 0.230 4.569 4.340 -0.002 0.000 0.167 676 L C 1.122 177.987 176.870 -0.008 0.000 1.135 676 L CA -0.125 54.709 54.840 -0.009 0.000 0.895 676 L CB -0.692 41.361 42.059 -0.010 0.000 1.643 676 L HN 0.085 nan 8.230 nan 0.000 0.518 677 N N 0.000 118.695 118.700 -0.008 0.000 1.763 677 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 677 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 677 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 677 N HN 0.000 nan 8.380 nan 0.000 0.667