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_A 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 0.000 174.641 174.700 -0.099 0.000 1.109 273 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 273 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 274 K N 3.822 124.139 120.400 -0.138 0.000 2.501 274 K HA 0.699 5.021 4.320 0.002 0.000 0.252 274 K C -2.684 173.725 176.600 -0.318 0.000 0.934 274 K CA -2.016 54.148 56.287 -0.205 0.000 0.797 274 K CB 2.316 34.708 32.500 -0.181 0.000 1.270 274 K HN 0.430 nan 8.250 nan 0.000 0.431 275 P HA -0.051 nan 4.420 nan 0.000 0.266 275 P C 0.613 177.409 177.300 -0.840 0.000 1.195 275 P CA -0.236 62.358 63.100 -0.844 0.000 0.768 275 P CB 0.715 31.489 31.700 -1.543 0.000 0.838 276 L N 3.412 124.271 121.223 -0.606 0.000 2.079 276 L HA -0.122 4.219 4.340 0.002 0.000 0.210 276 L C 2.225 178.884 176.870 -0.352 0.000 1.081 276 L CA 1.829 56.426 54.840 -0.405 0.000 0.752 276 L CB -1.157 40.655 42.059 -0.411 0.000 0.896 276 L HN 0.626 nan 8.230 nan 0.000 0.433 277 W N -1.488 119.593 121.300 -0.364 0.000 2.519 277 W HA -0.027 4.634 4.660 0.002 0.000 0.266 277 W C 2.215 178.690 176.519 -0.073 0.000 1.253 277 W CA 1.061 58.225 57.345 -0.302 0.000 1.274 277 W CB -1.834 27.435 29.460 -0.318 0.000 1.114 277 W HN 0.216 nan 8.180 nan 0.000 0.596 278 T N -0.738 113.552 114.554 -0.440 0.000 2.951 278 T HA 0.046 4.397 4.350 0.002 0.000 0.268 278 T C 1.126 175.766 174.700 -0.099 0.000 1.073 278 T CA 0.293 62.259 62.100 -0.224 0.000 1.134 278 T CB -0.397 68.274 68.868 -0.328 0.000 0.884 278 T HN 0.142 nan 8.240 nan 0.000 0.479 279 R N 1.970 122.406 120.500 -0.107 0.000 2.801 279 R HA 0.303 4.644 4.340 0.002 0.000 0.273 279 R C 0.303 176.623 176.300 0.035 0.000 1.080 279 R CA -0.564 55.507 56.100 -0.049 0.000 1.197 279 R CB 0.063 30.313 30.300 -0.084 0.000 1.109 279 R HN 0.200 nan 8.270 nan 0.000 0.535 280 N N 1.353 120.049 118.700 -0.007 0.000 2.422 280 N HA 0.081 4.823 4.740 0.002 0.000 0.264 280 N C -1.970 173.541 175.510 0.002 0.000 1.063 280 N CA -2.092 50.938 53.050 -0.034 0.000 0.959 280 N CB 1.234 39.695 38.487 -0.044 0.000 1.087 280 N HN 0.191 nan 8.380 nan 0.000 0.483 281 P HA -0.179 nan 4.420 nan 0.000 0.218 281 P C 0.944 178.303 177.300 0.098 0.000 1.152 281 P CA 1.607 64.763 63.100 0.093 0.000 0.857 281 P CB 0.006 31.644 31.700 -0.103 0.000 0.787 282 S N -2.311 113.401 115.700 0.020 0.000 2.595 282 S HA -0.094 4.377 4.470 0.002 0.000 0.235 282 S C 1.193 175.804 174.600 0.018 0.000 0.974 282 S CA 1.181 59.393 58.200 0.020 0.000 0.942 282 S CB -0.690 62.508 63.200 -0.003 0.000 0.766 282 S HN 0.133 nan 8.310 nan 0.000 0.536 283 D N -0.389 120.021 120.400 0.016 0.000 2.516 283 D HA 0.306 4.947 4.640 0.002 0.000 0.241 283 D C -0.411 175.867 176.300 -0.036 0.000 1.246 283 D CA -0.336 53.657 54.000 -0.011 0.000 0.808 283 D CB 0.385 41.173 40.800 -0.020 0.000 1.147 283 D HN 0.374 nan 8.370 nan 0.000 0.527 284 I N 1.587 122.132 120.570 -0.042 0.000 2.353 284 I HA 0.233 4.405 4.170 0.002 0.000 0.293 284 I C 0.892 176.946 176.117 -0.105 0.000 0.992 284 I CA -0.520 60.679 61.300 -0.168 0.000 1.268 284 I CB 1.723 39.481 38.000 -0.404 0.000 1.387 284 I HN -0.013 nan 8.210 nan 0.000 0.478 285 T N 2.394 116.883 114.554 -0.107 0.000 2.828 285 T HA 0.258 4.610 4.350 0.002 0.000 0.290 285 T C 0.120 174.835 174.700 0.025 0.000 1.019 285 T CA -0.562 61.527 62.100 -0.018 0.000 1.031 285 T CB 1.201 70.060 68.868 -0.016 0.000 1.001 285 T HN 0.519 nan 8.240 nan 0.000 0.531 286 Q N 0.124 120.007 119.800 0.139 0.000 2.841 286 Q HA 0.242 4.583 4.340 0.002 0.000 0.198 286 Q C 0.870 176.946 176.000 0.127 0.000 1.135 286 Q CA 1.100 57.034 55.803 0.218 0.000 1.167 286 Q CB 0.050 28.876 28.738 0.146 0.000 1.288 286 Q HN 1.010 nan 8.270 nan 0.000 0.670 287 E N -1.021 119.261 120.200 0.137 0.000 4.458 287 E HA -0.322 4.030 4.350 0.002 0.000 0.172 287 E C 1.237 177.889 176.600 0.087 0.000 1.192 287 E CA 2.240 58.695 56.400 0.092 0.000 2.456 287 E CB -1.261 28.471 29.700 0.055 0.000 1.755 287 E HN 0.728 nan 8.360 nan 0.000 0.473 288 E N -0.975 119.242 120.200 0.028 0.000 2.058 288 E HA -0.166 4.185 4.350 0.002 0.000 0.194 288 E C 2.056 178.708 176.600 0.087 0.000 0.997 288 E CA 1.570 57.960 56.400 -0.018 0.000 0.801 288 E CB -0.242 29.354 29.700 -0.172 0.000 0.746 288 E HN 0.487 nan 8.360 nan 0.000 0.450 289 Y N 0.765 121.169 120.300 0.173 0.000 2.242 289 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 289 Y C 2.149 178.237 175.900 0.313 0.000 1.137 289 Y CA 0.839 59.128 58.100 0.316 0.000 1.181 289 Y CB -0.094 38.550 38.460 0.306 0.000 0.989 289 Y HN 0.104 nan 8.280 nan 0.000 0.527 290 N N -0.029 118.885 118.700 0.357 0.000 2.043 290 N HA -0.220 4.522 4.740 0.002 0.000 0.193 290 N C 2.010 177.634 175.510 0.190 0.000 1.037 290 N CA 0.990 54.174 53.050 0.224 0.000 0.851 290 N CB -0.293 38.286 38.487 0.153 0.000 1.027 290 N HN 0.313 nan 8.380 nan 0.000 0.422 291 A N 0.669 123.590 122.820 0.168 0.000 1.969 291 A HA -0.133 4.189 4.320 0.002 0.000 0.218 291 A C 1.893 179.559 177.584 0.137 0.000 1.169 291 A CA 0.865 52.975 52.037 0.123 0.000 0.635 291 A CB -0.667 18.396 19.000 0.104 0.000 0.810 291 A HN 0.388 nan 8.150 nan 0.000 0.445 292 F N -1.050 118.951 119.950 0.085 0.000 2.128 292 F HA -0.097 4.431 4.527 0.002 0.000 0.295 292 F C 2.075 177.862 175.800 -0.021 0.000 1.100 292 F CA 1.648 59.706 58.000 0.097 0.000 1.260 292 F CB -0.529 38.614 39.000 0.238 0.000 1.009 292 F HN 0.352 nan 8.300 nan 0.000 0.476 293 Y N 1.611 121.768 120.300 -0.238 0.000 2.081 293 Y HA -0.289 4.262 4.550 0.002 0.000 0.280 293 Y C 2.516 178.187 175.900 -0.381 0.000 1.163 293 Y CA 2.368 60.043 58.100 -0.708 0.000 1.135 293 Y CB -0.769 37.175 38.460 -0.860 0.000 0.970 293 Y HN 0.012 nan 8.280 nan 0.000 0.498 294 K N -0.209 120.010 120.400 -0.301 0.000 2.152 294 K HA -0.165 4.156 4.320 0.002 0.000 0.206 294 K C 2.271 178.686 176.600 -0.309 0.000 1.048 294 K CA 1.571 57.671 56.287 -0.311 0.000 0.933 294 K CB -0.316 32.134 32.500 -0.084 0.000 0.721 294 K HN 0.545 nan 8.250 nan 0.000 0.447 295 S N -0.085 115.444 115.700 -0.284 0.000 2.489 295 S HA -0.008 4.464 4.470 0.002 0.000 0.228 295 S C 1.568 175.987 174.600 -0.302 0.000 0.995 295 S CA 0.367 58.422 58.200 -0.241 0.000 0.934 295 S CB 0.126 63.208 63.200 -0.197 0.000 0.771 295 S HN 0.100 nan 8.310 nan 0.000 0.522 296 I N 1.972 122.291 120.570 -0.418 0.000 4.057 296 I HA 0.240 4.411 4.170 0.002 0.000 0.334 296 I C 1.770 177.701 176.117 -0.309 0.000 1.308 296 I CA 0.552 61.630 61.300 -0.369 0.000 1.125 296 I CB 0.158 37.888 38.000 -0.449 0.000 1.034 296 I HN 0.596 nan 8.210 nan 0.000 0.401 297 S N -1.098 114.356 115.700 -0.409 0.000 2.631 297 S HA 0.116 4.588 4.470 0.002 0.000 0.246 297 S C 0.660 175.116 174.600 -0.240 0.000 1.068 297 S CA -0.122 57.833 58.200 -0.408 0.000 0.995 297 S CB 0.161 62.770 63.200 -0.984 0.000 0.944 297 S HN 0.314 nan 8.310 nan 0.000 0.529 298 N N 2.469 121.043 118.700 -0.210 0.000 2.721 298 N HA -0.155 4.586 4.740 0.002 0.000 0.249 298 N C -0.989 174.500 175.510 -0.035 0.000 1.072 298 N CA 1.457 54.451 53.050 -0.093 0.000 0.710 298 N CB -1.361 37.101 38.487 -0.041 0.000 0.993 298 N HN 0.669 nan 8.380 nan 0.000 0.547 299 D N 0.235 120.572 120.400 -0.105 0.000 2.193 299 D HA 0.185 4.826 4.640 0.002 0.000 0.244 299 D C 1.464 177.833 176.300 0.115 0.000 1.064 299 D CA -0.710 53.319 54.000 0.048 0.000 0.845 299 D CB 0.473 41.319 40.800 0.076 0.000 1.148 299 D HN 0.292 nan 8.370 nan 0.000 0.464 300 W N 3.268 124.584 121.300 0.028 0.000 2.770 300 W HA 0.206 4.867 4.660 0.002 0.000 0.256 300 W C 0.108 176.666 176.519 0.065 0.000 1.291 300 W CA -0.320 57.042 57.345 0.028 0.000 1.396 300 W CB -0.377 29.095 29.460 0.019 0.000 1.114 300 W HN 0.322 nan 8.180 nan 0.000 0.637 301 E N 1.783 121.645 120.200 -0.565 0.000 2.250 301 E HA 0.070 4.421 4.350 0.002 0.000 0.269 301 E C -0.163 176.336 176.600 -0.168 0.000 1.018 301 E CA -0.669 55.325 56.400 -0.677 0.000 0.873 301 E CB 1.262 30.444 29.700 -0.864 0.000 1.134 301 E HN -0.206 nan 8.360 nan 0.000 0.403 302 D N 2.134 122.438 120.400 -0.160 0.000 2.371 302 D HA 0.157 4.798 4.640 0.002 0.000 0.242 302 D C -2.199 173.987 176.300 -0.190 0.000 1.218 302 D CA -1.122 52.837 54.000 -0.069 0.000 0.945 302 D CB 0.250 41.019 40.800 -0.052 0.000 1.137 302 D HN 0.208 nan 8.370 nan 0.000 0.464 303 P HA 0.107 nan 4.420 nan 0.000 0.281 303 P C 0.693 177.894 177.300 -0.164 0.000 1.249 303 P CA -0.588 62.169 63.100 -0.573 0.000 0.810 303 P CB 0.845 32.044 31.700 -0.835 0.000 1.008 304 L N 2.431 123.634 121.223 -0.033 0.000 2.056 304 L HA 0.090 4.432 4.340 0.002 0.000 0.207 304 L C 0.099 177.078 176.870 0.182 0.000 1.078 304 L CA 1.827 56.725 54.840 0.098 0.000 0.749 304 L CB -0.536 41.635 42.059 0.187 0.000 0.901 304 L HN 0.372 nan 8.230 nan 0.000 0.433 305 Y N -1.644 118.684 120.300 0.048 0.000 2.482 305 Y HA 0.461 5.012 4.550 0.002 0.000 0.334 305 Y C -1.329 174.584 175.900 0.022 0.000 1.091 305 Y CA -1.257 56.864 58.100 0.035 0.000 1.027 305 Y CB 1.576 40.071 38.460 0.059 0.000 1.306 305 Y HN -0.257 nan 8.280 nan 0.000 0.446 306 V N 7.074 126.719 119.914 -0.448 0.000 2.350 306 V HA 0.582 4.704 4.120 0.002 0.000 0.285 306 V C -1.377 174.433 176.094 -0.474 0.000 1.014 306 V CA -0.508 61.528 62.300 -0.440 0.000 0.831 306 V CB 1.107 32.584 31.823 -0.577 0.000 1.000 306 V HN 0.680 nan 8.190 nan 0.000 0.433 307 K N 5.915 126.228 120.400 -0.145 0.000 2.281 307 K HA 0.367 4.689 4.320 0.002 0.000 0.272 307 K C -1.036 175.606 176.600 0.071 0.000 1.048 307 K CA -0.258 56.076 56.287 0.078 0.000 0.898 307 K CB 0.510 33.153 32.500 0.238 0.000 1.128 307 K HN 1.026 nan 8.250 nan 0.000 0.460 308 H N 5.712 124.747 119.070 -0.058 0.000 2.860 308 H HA 0.317 4.875 4.556 0.002 0.000 0.312 308 H C -1.187 174.163 175.328 0.037 0.000 0.995 308 H CA -0.718 55.274 56.048 -0.094 0.000 1.311 308 H CB 0.328 30.021 29.762 -0.116 0.000 1.478 308 H HN 0.450 nan 8.280 nan 0.000 0.508 309 F N 2.179 122.132 119.950 0.004 0.000 2.664 309 F HA 0.660 5.188 4.527 0.002 0.000 0.329 309 F C -1.249 174.468 175.800 -0.137 0.000 1.090 309 F CA -1.168 56.750 58.000 -0.137 0.000 0.978 309 F CB 1.606 40.534 39.000 -0.120 0.000 1.378 309 F HN 0.293 nan 8.300 nan 0.000 0.495 310 S N 0.707 116.442 115.700 0.057 0.000 2.547 310 S HA 0.792 5.264 4.470 0.002 0.000 0.281 310 S C -1.441 173.114 174.600 -0.076 0.000 1.118 310 S CA -0.648 57.493 58.200 -0.098 0.000 0.947 310 S CB 1.377 64.519 63.200 -0.097 0.000 1.053 310 S HN 0.768 nan 8.310 nan 0.000 0.482 311 V N 3.089 122.818 119.914 -0.309 0.000 2.617 311 V HA 0.633 4.754 4.120 0.002 0.000 0.298 311 V C 0.075 176.083 176.094 -0.143 0.000 1.048 311 V CA -0.488 61.655 62.300 -0.262 0.000 0.964 311 V CB 1.219 32.774 31.823 -0.446 0.000 1.004 311 V HN 1.028 nan 8.190 nan 0.000 0.466 312 E N 1.299 121.459 120.200 -0.066 0.000 2.446 312 E HA 0.783 5.134 4.350 0.002 0.000 0.276 312 E C 0.044 176.644 176.600 -0.002 0.000 0.969 312 E CA -0.328 56.059 56.400 -0.021 0.000 0.800 312 E CB 2.563 32.251 29.700 -0.021 0.000 1.341 312 E HN 0.981 nan 8.360 nan 0.000 0.460 313 G N 0.707 109.515 108.800 0.013 0.000 2.395 313 G HA2 -0.282 3.679 3.960 0.002 0.000 0.201 313 G HA3 -0.282 3.679 3.960 0.002 0.000 0.201 313 G C 0.625 175.544 174.900 0.031 0.000 1.206 313 G CA 0.304 45.415 45.100 0.018 0.000 1.210 313 G HN 0.512 nan 8.290 nan 0.000 0.557 314 Q N -0.326 119.494 119.800 0.035 0.000 2.029 314 Q HA 0.054 4.396 4.340 0.002 0.000 0.209 314 Q C 0.969 177.004 176.000 0.058 0.000 0.999 314 Q CA 2.158 57.986 55.803 0.041 0.000 0.857 314 Q CB -0.321 28.442 28.738 0.041 0.000 0.926 314 Q HN 0.584 nan 8.270 nan 0.000 0.415 315 L N 0.027 121.300 121.223 0.084 0.000 2.319 315 L HA 0.464 4.805 4.340 0.002 0.000 0.267 315 L C -1.064 175.900 176.870 0.157 0.000 1.011 315 L CA -0.356 54.559 54.840 0.125 0.000 0.818 315 L CB 2.290 44.442 42.059 0.156 0.000 1.316 315 L HN 0.106 nan 8.230 nan 0.000 0.432 316 E N 2.083 122.400 120.200 0.196 0.000 2.246 316 E HA 0.621 4.972 4.350 0.002 0.000 0.266 316 E C -1.600 175.198 176.600 0.330 0.000 0.880 316 E CA -0.414 56.091 56.400 0.175 0.000 0.762 316 E CB 2.360 32.122 29.700 0.103 0.000 1.180 316 E HN 0.405 nan 8.360 nan 0.000 0.416 317 F N -0.737 119.249 119.950 0.059 0.000 2.711 317 F HA 0.658 5.186 4.527 0.002 0.000 0.313 317 F C -1.022 174.790 175.800 0.021 0.000 1.141 317 F CA -1.301 56.725 58.000 0.044 0.000 0.941 317 F CB 1.365 40.383 39.000 0.029 0.000 1.349 317 F HN 0.114 nan 8.300 nan 0.000 0.464 318 R N 1.084 121.669 120.500 0.142 0.000 2.832 318 R HA 0.941 5.283 4.340 0.002 0.000 0.271 318 R C -1.370 174.888 176.300 -0.070 0.000 0.996 318 R CA -1.328 54.753 56.100 -0.032 0.000 0.977 318 R CB 2.130 32.514 30.300 0.140 0.000 1.168 318 R HN 1.037 nan 8.270 nan 0.000 0.482 319 A N 1.727 124.322 122.820 -0.374 0.000 2.612 319 A HA 0.665 4.987 4.320 0.002 0.000 0.293 319 A C -1.390 175.982 177.584 -0.353 0.000 1.075 319 A CA -0.666 51.123 52.037 -0.414 0.000 0.680 319 A CB 1.425 20.107 19.000 -0.530 0.000 1.279 319 A HN 0.621 nan 8.150 nan 0.000 0.411 320 I N 1.763 122.162 120.570 -0.285 0.000 2.468 320 I HA 0.375 4.546 4.170 0.002 0.000 0.284 320 I C -1.045 174.877 176.117 -0.325 0.000 1.038 320 I CA -0.105 60.988 61.300 -0.346 0.000 1.083 320 I CB 1.495 39.230 38.000 -0.441 0.000 1.223 320 I HN 0.496 nan 8.210 nan 0.000 0.443 321 L N 5.576 126.619 121.223 -0.300 0.000 2.334 321 L HA 0.643 4.984 4.340 0.002 0.000 0.273 321 L C -1.092 175.630 176.870 -0.247 0.000 1.013 321 L CA -0.690 54.076 54.840 -0.123 0.000 0.816 321 L CB 1.784 43.869 42.059 0.043 0.000 1.278 321 L HN 0.325 nan 8.230 nan 0.000 0.431 322 F N 2.007 122.057 119.950 0.166 0.000 2.532 322 F HA 0.522 5.050 4.527 0.002 0.000 0.321 322 F C -0.166 175.745 175.800 0.186 0.000 1.089 322 F CA -0.769 57.317 58.000 0.143 0.000 0.926 322 F CB 1.976 41.078 39.000 0.169 0.000 1.168 322 F HN 0.078 nan 8.300 nan 0.000 0.459 323 I N 4.215 125.012 120.570 0.378 0.000 2.339 323 I HA 0.354 4.525 4.170 0.002 0.000 0.290 323 I C -2.458 173.821 176.117 0.271 0.000 0.994 323 I CA -3.213 58.315 61.300 0.380 0.000 1.191 323 I CB 0.998 39.252 38.000 0.424 0.000 1.343 323 I HN 0.218 nan 8.210 nan 0.000 0.458 324 P HA 0.232 nan 4.420 nan 0.000 0.274 324 P C 0.560 178.000 177.300 0.232 0.000 1.246 324 P CA -0.376 62.870 63.100 0.243 0.000 0.795 324 P CB 0.949 32.866 31.700 0.361 0.000 1.006 325 K N 0.677 121.135 120.400 0.096 0.000 2.155 325 K HA 0.003 4.324 4.320 0.002 0.000 0.203 325 K C 0.719 177.283 176.600 -0.059 0.000 1.052 325 K CA 1.154 57.464 56.287 0.039 0.000 0.948 325 K CB 0.096 32.580 32.500 -0.027 0.000 0.728 325 K HN 0.408 nan 8.250 nan 0.000 0.448 326 R N -0.237 120.211 120.500 -0.086 0.000 2.771 326 R HA 0.394 4.735 4.340 0.002 0.000 0.274 326 R C -1.335 174.794 176.300 -0.285 0.000 0.987 326 R CA -0.620 55.333 56.100 -0.245 0.000 0.908 326 R CB 2.051 32.279 30.300 -0.119 0.000 1.213 326 R HN 0.040 nan 8.270 nan 0.000 0.468 327 A N 3.287 125.785 122.820 -0.536 0.000 2.522 327 A HA 0.159 4.480 4.320 0.002 0.000 0.256 327 A C -1.352 176.106 177.584 -0.210 0.000 1.086 327 A CA -0.814 50.937 52.037 -0.477 0.000 0.763 327 A CB -0.085 18.570 19.000 -0.576 0.000 1.024 327 A HN 0.526 nan 8.150 nan 0.000 0.502 328 P HA 0.045 nan 4.420 nan 0.000 0.230 328 P C -0.228 177.166 177.300 0.157 0.000 1.158 328 P CA 1.023 64.146 63.100 0.038 0.000 0.769 328 P CB -0.373 31.411 31.700 0.140 0.000 0.807 329 F N -1.925 118.046 119.950 0.034 0.000 2.878 329 F HA 0.482 5.011 4.527 0.002 0.000 0.322 329 F C -2.101 173.685 175.800 -0.023 0.000 1.154 329 F CA -1.806 56.197 58.000 0.006 0.000 0.896 329 F CB 0.100 39.113 39.000 0.023 0.000 1.313 329 F HN -0.281 nan 8.300 nan 0.000 0.451 330 D N 1.825 122.329 120.400 0.173 0.000 2.342 330 D HA 0.518 5.160 4.640 0.002 0.000 0.243 330 D C -0.561 175.794 176.300 0.092 0.000 1.019 330 D CA -0.537 53.468 54.000 0.007 0.000 0.864 330 D CB 1.951 42.700 40.800 -0.086 0.000 1.315 330 D HN 0.725 nan 8.370 nan 0.000 0.468 331 L N -0.064 121.085 121.223 -0.123 0.000 2.467 331 L HA 0.431 4.772 4.340 0.002 0.000 0.270 331 L C 0.355 176.854 176.870 -0.618 0.000 1.205 331 L CA -0.827 53.792 54.840 -0.369 0.000 0.828 331 L CB -1.163 40.507 42.059 -0.648 0.000 1.101 331 L HN 0.538 nan 8.230 nan 0.000 0.479 332 F N -0.810 119.192 119.950 0.087 0.000 2.018 332 F HA -0.113 4.416 4.527 0.002 0.000 0.384 332 F C 0.934 176.762 175.800 0.046 0.000 1.147 332 F CA 0.481 58.508 58.000 0.044 0.000 1.245 332 F CB -1.359 37.653 39.000 0.020 0.000 1.982 332 F HN 0.814 nan 8.300 nan 0.000 0.729 333 E N -0.328 119.982 120.200 0.183 0.000 8.435 333 E HA -0.097 4.255 4.350 0.002 0.000 0.217 333 E C 0.350 177.002 176.600 0.086 0.000 1.449 333 E CA 1.165 57.631 56.400 0.109 0.000 2.520 333 E CB -1.176 28.587 29.700 0.105 0.000 1.364 333 E HN 1.906 nan 8.360 nan 0.000 0.460 334 S N 0.380 116.121 115.700 0.068 0.000 3.524 334 S HA -0.325 4.147 4.470 0.002 0.000 0.377 334 S C 0.520 175.148 174.600 0.046 0.000 0.949 334 S CA 2.683 60.929 58.200 0.077 0.000 1.264 334 S CB -0.998 62.283 63.200 0.136 0.000 0.918 334 S HN 1.009 nan 8.310 nan 0.000 0.517 335 K N 0.599 121.007 120.400 0.015 0.000 2.179 335 K HA -0.233 4.088 4.320 0.002 0.000 0.144 335 K C -0.222 176.351 176.600 -0.046 0.000 1.469 335 K CA 2.287 58.560 56.287 -0.024 0.000 0.623 335 K CB -0.743 31.724 32.500 -0.054 0.000 0.552 335 K HN 0.733 nan 8.250 nan 0.000 0.958 336 K N 0.712 121.045 120.400 -0.111 0.000 2.556 336 K HA 0.091 4.413 4.320 0.002 0.000 0.322 336 K C -1.487 175.002 176.600 -0.186 0.000 1.420 336 K CA -0.438 55.764 56.287 -0.141 0.000 1.044 336 K CB 0.222 32.693 32.500 -0.047 0.000 1.427 336 K HN 0.394 nan 8.250 nan 0.000 0.509 337 K N 1.926 122.124 120.400 -0.336 0.000 2.123 337 K HA 0.383 4.705 4.320 0.002 0.000 0.248 337 K C 0.265 176.748 176.600 -0.195 0.000 0.969 337 K CA -0.633 55.500 56.287 -0.257 0.000 0.882 337 K CB 1.331 33.655 32.500 -0.293 0.000 1.080 337 K HN 0.492 nan 8.250 nan 0.000 0.441 338 K N 0.343 120.675 120.400 -0.113 0.000 2.168 338 K HA 0.145 4.466 4.320 0.002 0.000 0.258 338 K C 0.157 176.730 176.600 -0.046 0.000 1.010 338 K CA -0.560 55.688 56.287 -0.065 0.000 0.929 338 K CB 0.327 32.801 32.500 -0.044 0.000 0.998 338 K HN 0.370 nan 8.250 nan 0.000 0.479 339 N N 1.013 119.704 118.700 -0.015 0.000 2.453 339 N HA -0.064 4.677 4.740 0.002 0.000 0.253 339 N C -0.218 175.298 175.510 0.011 0.000 1.252 339 N CA -0.232 52.826 53.050 0.014 0.000 0.917 339 N CB 0.445 38.926 38.487 -0.009 0.000 1.117 339 N HN 0.836 nan 8.380 nan 0.000 0.442 340 N N 3.005 121.726 118.700 0.036 0.000 2.291 340 N HA 0.081 4.823 4.740 0.002 0.000 0.244 340 N C -0.529 175.011 175.510 0.051 0.000 1.216 340 N CA -0.241 52.831 53.050 0.036 0.000 0.879 340 N CB -0.167 38.338 38.487 0.031 0.000 1.167 340 N HN 0.447 nan 8.380 nan 0.000 0.515 341 I N 1.719 122.316 120.570 0.045 0.000 2.752 341 I HA -0.097 4.075 4.170 0.002 0.000 0.289 341 I C 0.592 176.754 176.117 0.074 0.000 1.197 341 I CA 0.389 61.723 61.300 0.056 0.000 1.432 341 I CB 0.499 38.513 38.000 0.024 0.000 1.359 341 I HN -0.140 nan 8.210 nan 0.000 0.571 342 K N 6.988 127.464 120.400 0.127 0.000 2.336 342 K HA 0.127 4.449 4.320 0.002 0.000 0.290 342 K C -0.518 176.200 176.600 0.197 0.000 1.067 342 K CA -0.499 55.940 56.287 0.252 0.000 0.962 342 K CB 0.390 33.114 32.500 0.374 0.000 1.008 342 K HN 0.295 nan 8.250 nan 0.000 0.467 343 L N 5.021 126.263 121.223 0.031 0.000 2.278 343 L HA 0.223 4.564 4.340 0.002 0.000 0.287 343 L C -1.159 175.633 176.870 -0.130 0.000 1.072 343 L CA -0.062 54.746 54.840 -0.052 0.000 0.819 343 L CB -0.093 41.880 42.059 -0.144 0.000 1.176 343 L HN 0.371 nan 8.230 nan 0.000 0.435 344 Y N 3.763 123.992 120.300 -0.118 0.000 2.457 344 Y HA 0.631 5.183 4.550 0.002 0.000 0.333 344 Y C -0.084 175.805 175.900 -0.019 0.000 1.119 344 Y CA -0.709 57.367 58.100 -0.040 0.000 1.143 344 Y CB 2.139 40.644 38.460 0.075 0.000 1.230 344 Y HN 0.465 nan 8.280 nan 0.000 0.469 345 V N 2.789 122.791 119.914 0.146 0.000 2.531 345 V HA 0.584 4.705 4.120 0.002 0.000 0.301 345 V C -0.294 175.891 176.094 0.151 0.000 1.034 345 V CA -1.244 61.128 62.300 0.119 0.000 0.865 345 V CB 1.514 33.357 31.823 0.034 0.000 0.995 345 V HN 0.869 nan 8.190 nan 0.000 0.424 346 R N 3.645 124.239 120.500 0.157 0.000 3.405 346 R HA -0.198 4.143 4.340 0.002 0.000 0.258 346 R C 0.727 177.145 176.300 0.196 0.000 1.030 346 R CA 1.115 57.304 56.100 0.148 0.000 0.691 346 R CB -1.774 28.584 30.300 0.097 0.000 1.093 346 R HN 1.016 nan 8.270 nan 0.000 0.448 347 R N -3.634 117.053 120.500 0.310 0.000 3.908 347 R HA -0.166 4.175 4.340 0.002 0.000 0.381 347 R C -0.889 175.717 176.300 0.510 0.000 1.135 347 R CA 1.135 57.469 56.100 0.390 0.000 0.990 347 R CB -1.547 28.862 30.300 0.182 0.000 1.557 347 R HN 0.125 nan 8.270 nan 0.000 0.535 348 V N 1.457 121.648 119.914 0.462 0.000 2.409 348 V HA 0.341 4.462 4.120 0.002 0.000 0.291 348 V C 0.163 176.318 176.094 0.102 0.000 1.020 348 V CA -0.765 61.718 62.300 0.305 0.000 0.848 348 V CB 1.242 33.149 31.823 0.140 0.000 0.990 348 V HN 0.155 nan 8.190 nan 0.000 0.430 349 F N 5.770 125.585 119.950 -0.225 0.000 2.602 349 F HA 0.185 4.714 4.527 0.002 0.000 0.385 349 F C 0.871 176.446 175.800 -0.375 0.000 1.063 349 F CA 0.117 57.648 58.000 -0.781 0.000 1.233 349 F CB 0.504 39.155 39.000 -0.583 0.000 1.067 349 F HN 0.340 nan 8.300 nan 0.000 0.564 350 I N 2.987 122.759 120.570 -1.331 0.000 3.194 350 I HA 0.121 4.292 4.170 0.002 0.000 0.271 350 I C 0.852 176.309 176.117 -1.099 0.000 1.150 350 I CA 0.953 61.710 61.300 -0.904 0.000 1.440 350 I CB -0.668 37.058 38.000 -0.456 0.000 1.276 350 I HN 0.636 nan 8.210 nan 0.000 0.457 351 T N 0.745 114.511 114.554 -1.314 0.000 3.003 351 T HA 0.179 4.531 4.350 0.002 0.000 0.354 351 T C -1.527 173.055 174.700 -0.197 0.000 1.651 351 T CA -0.558 61.181 62.100 -0.600 0.000 1.103 351 T CB 1.350 70.052 68.868 -0.276 0.000 1.450 351 T HN 0.247 nan 8.240 nan 0.000 0.484 352 D N 1.889 122.375 120.400 0.142 0.000 2.643 352 D HA 0.222 4.863 4.640 0.002 0.000 0.244 352 D C 0.161 176.486 176.300 0.041 0.000 1.257 352 D CA -0.262 53.818 54.000 0.133 0.000 0.831 352 D CB 0.294 41.214 40.800 0.199 0.000 1.043 352 D HN 0.722 nan 8.370 nan 0.000 0.488 353 E N 0.480 120.677 120.200 -0.006 0.000 3.646 353 E HA 0.375 4.727 4.350 0.002 0.000 0.211 353 E C -0.347 176.226 176.600 -0.046 0.000 1.034 353 E CA -0.617 55.769 56.400 -0.022 0.000 1.341 353 E CB 1.141 30.829 29.700 -0.019 0.000 1.202 353 E HN 0.323 nan 8.360 nan 0.000 0.447 354 A N 1.603 124.389 122.820 -0.055 0.000 2.565 354 A HA -0.065 4.256 4.320 0.002 0.000 0.237 354 A C 0.506 178.055 177.584 -0.058 0.000 1.053 354 A CA 0.399 52.394 52.037 -0.071 0.000 0.755 354 A CB 0.236 19.189 19.000 -0.079 0.000 0.980 354 A HN 0.254 nan 8.150 nan 0.000 0.506 355 E N 2.053 122.217 120.200 -0.060 0.000 2.129 355 E HA 0.090 4.441 4.350 0.002 0.000 0.283 355 E C -0.508 176.063 176.600 -0.047 0.000 1.080 355 E CA 0.098 56.470 56.400 -0.046 0.000 0.867 355 E CB 0.182 29.855 29.700 -0.044 0.000 1.056 355 E HN 0.677 nan 8.360 nan 0.000 0.404 356 D N 3.100 123.476 120.400 -0.039 0.000 2.772 356 D HA -0.246 4.395 4.640 0.002 0.000 0.233 356 D C 0.909 177.175 176.300 -0.056 0.000 1.143 356 D CA 0.309 54.286 54.000 -0.037 0.000 0.700 356 D CB -1.069 39.718 40.800 -0.023 0.000 1.076 356 D HN 0.404 nan 8.370 nan 0.000 0.430 357 L N -0.385 120.795 121.223 -0.072 0.000 2.341 357 L HA 0.289 4.630 4.340 0.002 0.000 0.214 357 L C 0.733 177.545 176.870 -0.096 0.000 1.115 357 L CA 1.155 55.939 54.840 -0.094 0.000 0.820 357 L CB 0.393 42.392 42.059 -0.100 0.000 0.944 357 L HN 0.329 nan 8.230 nan 0.000 0.452 358 I N -0.583 119.928 120.570 -0.099 0.000 2.842 358 I HA 0.326 4.497 4.170 0.002 0.000 0.297 358 I C -2.498 173.525 176.117 -0.157 0.000 1.380 358 I CA -1.773 59.440 61.300 -0.146 0.000 1.018 358 I CB 2.301 40.198 38.000 -0.171 0.000 1.311 358 I HN -0.127 nan 8.210 nan 0.000 0.439 359 P HA 0.221 nan 4.420 nan 0.000 0.281 359 P C 0.148 177.322 177.300 -0.209 0.000 1.249 359 P CA -0.163 62.826 63.100 -0.185 0.000 0.810 359 P CB 0.963 32.542 31.700 -0.202 0.000 1.008 360 E N 2.244 122.434 120.200 -0.015 0.000 2.130 360 E HA -0.190 4.161 4.350 0.002 0.000 0.196 360 E C 1.265 177.914 176.600 0.082 0.000 0.998 360 E CA 1.360 57.790 56.400 0.051 0.000 0.806 360 E CB -0.318 29.458 29.700 0.127 0.000 0.738 360 E HN 0.638 nan 8.360 nan 0.000 0.459 361 W N 0.156 121.508 121.300 0.087 0.000 2.632 361 W HA -0.047 4.614 4.660 0.002 0.000 0.248 361 W C 0.449 177.030 176.519 0.104 0.000 1.259 361 W CA 0.219 57.629 57.345 0.108 0.000 1.288 361 W CB -0.362 29.183 29.460 0.142 0.000 1.136 361 W HN 0.064 nan 8.180 nan 0.000 0.640 362 L N 2.161 123.104 121.223 -0.467 0.000 3.066 362 L HA 0.042 4.383 4.340 0.002 0.000 0.265 362 L C 2.441 178.975 176.870 -0.560 0.000 1.232 362 L CA 0.356 54.791 54.840 -0.674 0.000 1.031 362 L CB -0.036 41.508 42.059 -0.858 0.000 1.379 362 L HN -0.096 nan 8.230 nan 0.000 0.563 363 S N 0.390 115.991 115.700 -0.166 0.000 2.440 363 S HA -0.236 4.236 4.470 0.002 0.000 0.238 363 S C 1.761 176.443 174.600 0.136 0.000 1.010 363 S CA 1.077 59.298 58.200 0.036 0.000 0.972 363 S CB -0.704 62.641 63.200 0.241 0.000 0.774 363 S HN 0.596 nan 8.310 nan 0.000 0.501 364 F N 1.481 121.444 119.950 0.022 0.000 2.699 364 F HA 0.423 4.952 4.527 0.003 0.000 0.298 364 F C 0.456 176.263 175.800 0.011 0.000 1.154 364 F CA -0.610 57.331 58.000 -0.098 0.000 1.457 364 F CB -0.722 38.152 39.000 -0.210 0.000 1.106 364 F HN -0.061 nan 8.300 nan 0.000 0.585 365 V N 2.142 121.761 119.914 -0.493 0.000 2.686 365 V HA 0.166 4.288 4.120 0.002 0.000 0.295 365 V C 0.102 176.231 176.094 0.059 0.000 1.055 365 V CA -0.540 61.604 62.300 -0.260 0.000 1.050 365 V CB 1.181 32.746 31.823 -0.429 0.000 0.984 365 V HN 0.234 nan 8.190 nan 0.000 0.482 366 K N 1.901 122.442 120.400 0.234 0.000 2.385 366 K HA 0.827 5.148 4.320 0.002 0.000 0.248 366 K C 0.153 176.999 176.600 0.409 0.000 0.955 366 K CA -0.018 56.447 56.287 0.296 0.000 0.816 366 K CB 2.277 34.977 32.500 0.333 0.000 1.250 366 K HN 0.984 nan 8.250 nan 0.000 0.434 367 G N -0.313 108.684 108.800 0.329 0.000 2.334 367 G HA2 0.179 4.141 3.960 0.002 0.000 0.249 367 G HA3 0.179 4.141 3.960 0.002 0.000 0.249 367 G C -1.731 173.287 174.900 0.196 0.000 1.327 367 G CA -0.361 44.970 45.100 0.384 0.000 0.979 367 G HN 0.609 nan 8.290 nan 0.000 0.471 368 V N -2.493 117.469 119.914 0.080 0.000 2.709 368 V HA 0.887 5.009 4.120 0.002 0.000 0.308 368 V C -0.506 175.440 176.094 -0.247 0.000 1.062 368 V CA -1.049 61.157 62.300 -0.155 0.000 0.901 368 V CB 1.528 32.976 31.823 -0.625 0.000 1.003 368 V HN 1.202 nan 8.190 nan 0.000 0.425 369 V N 2.704 122.501 119.914 -0.195 0.000 2.525 369 V HA 0.532 4.653 4.120 0.002 0.000 0.299 369 V C -1.176 174.855 176.094 -0.106 0.000 1.034 369 V CA -0.058 62.157 62.300 -0.142 0.000 0.863 369 V CB 1.733 33.487 31.823 -0.116 0.000 0.999 369 V HN 1.059 nan 8.190 nan 0.000 0.423 370 D N 3.286 123.653 120.400 -0.054 0.000 2.472 370 D HA 0.272 4.913 4.640 0.002 0.000 0.234 370 D C -0.044 176.368 176.300 0.186 0.000 1.088 370 D CA 0.152 54.215 54.000 0.104 0.000 0.882 370 D CB 1.708 42.637 40.800 0.215 0.000 1.037 370 D HN 0.466 nan 8.370 nan 0.000 0.520 371 S N 2.637 118.408 115.700 0.119 0.000 2.565 371 S HA 0.127 4.598 4.470 0.002 0.000 0.276 371 S C 1.097 175.775 174.600 0.130 0.000 1.326 371 S CA -0.318 57.948 58.200 0.110 0.000 1.045 371 S CB 0.890 64.088 63.200 -0.003 0.000 0.918 371 S HN 0.346 nan 8.310 nan 0.000 0.505 372 E N 2.285 122.569 120.200 0.139 0.000 2.400 372 E HA 0.055 4.406 4.350 0.002 0.000 0.195 372 E C 0.323 176.968 176.600 0.075 0.000 1.012 372 E CA 0.502 56.965 56.400 0.106 0.000 0.875 372 E CB 0.177 29.939 29.700 0.104 0.000 0.859 372 E HN 0.707 nan 8.360 nan 0.000 0.498 373 D N -0.122 120.318 120.400 0.066 0.000 2.454 373 D HA 0.072 4.714 4.640 0.002 0.000 0.214 373 D C 0.792 177.105 176.300 0.022 0.000 1.088 373 D CA -0.139 53.888 54.000 0.044 0.000 0.855 373 D CB 1.089 41.919 40.800 0.050 0.000 1.025 373 D HN 0.082 nan 8.370 nan 0.000 0.502 374 L N 4.253 125.481 121.223 0.009 0.000 2.628 374 L HA 0.038 4.380 4.340 0.002 0.000 0.274 374 L C -1.908 174.957 176.870 -0.008 0.000 1.209 374 L CA -0.707 54.126 54.840 -0.012 0.000 0.930 374 L CB -0.013 42.025 42.059 -0.035 0.000 1.183 374 L HN -0.174 nan 8.230 nan 0.000 0.492 375 P HA 0.205 nan 4.420 nan 0.000 0.279 375 P C -0.849 176.439 177.300 -0.020 0.000 1.239 375 P CA -0.329 62.765 63.100 -0.010 0.000 0.789 375 P CB 1.092 32.786 31.700 -0.009 0.000 0.933 376 L N 2.868 124.080 121.223 -0.017 0.000 2.343 376 L HA 0.324 4.665 4.340 0.002 0.000 0.275 376 L C 0.907 177.765 176.870 -0.021 0.000 1.056 376 L CA -0.707 54.118 54.840 -0.025 0.000 0.804 376 L CB 0.286 42.331 42.059 -0.023 0.000 1.203 376 L HN 0.464 nan 8.230 nan 0.000 0.440 377 N N 1.920 120.604 118.700 -0.026 0.000 2.725 377 N HA -0.192 4.549 4.740 0.002 0.000 0.251 377 N C -0.933 174.567 175.510 -0.015 0.000 1.031 377 N CA 0.670 53.708 53.050 -0.020 0.000 0.720 377 N CB -0.971 37.507 38.487 -0.015 0.000 0.930 377 N HN 0.467 nan 8.380 nan 0.000 0.543 378 L N 0.429 121.642 121.223 -0.017 0.000 2.317 378 L HA 0.286 4.627 4.340 0.002 0.000 0.281 378 L C 1.036 177.898 176.870 -0.014 0.000 1.024 378 L CA -0.415 54.417 54.840 -0.013 0.000 0.810 378 L CB 1.786 43.837 42.059 -0.013 0.000 1.240 378 L HN 0.197 nan 8.230 nan 0.000 0.427 379 S N 2.491 118.184 115.700 -0.011 0.000 2.554 379 S HA -0.098 4.374 4.470 0.002 0.000 0.290 379 S C 1.166 175.759 174.600 -0.012 0.000 1.309 379 S CA 0.228 58.422 58.200 -0.010 0.000 1.047 379 S CB 0.507 63.702 63.200 -0.008 0.000 0.828 379 S HN 0.705 nan 8.310 nan 0.000 0.509 380 R N 1.592 122.084 120.500 -0.012 0.000 2.280 380 R HA 0.012 4.353 4.340 0.002 0.000 0.207 380 R C 2.159 178.454 176.300 -0.009 0.000 1.043 380 R CA 1.334 57.427 56.100 -0.013 0.000 1.006 380 R CB -0.122 30.171 30.300 -0.013 0.000 0.885 380 R HN 0.890 nan 8.270 nan 0.000 0.467 381 E N -0.357 119.839 120.200 -0.007 0.000 2.150 381 E HA -0.119 4.233 4.350 0.002 0.000 0.193 381 E C -0.133 176.465 176.600 -0.005 0.000 0.985 381 E CA 0.586 56.983 56.400 -0.005 0.000 0.814 381 E CB 0.232 29.930 29.700 -0.004 0.000 0.752 381 E HN 0.103 nan 8.360 nan 0.000 0.466 382 M N 2.034 121.631 119.600 -0.006 0.000 2.685 382 M HA 0.052 4.533 4.480 0.002 0.000 0.316 382 M C 0.449 176.745 176.300 -0.006 0.000 1.523 382 M CA 0.375 55.672 55.300 -0.005 0.000 1.472 382 M CB 0.112 32.708 32.600 -0.006 0.000 1.525 382 M HN 0.175 nan 8.290 nan 0.000 0.471 383 L N 2.035 123.256 121.223 -0.004 0.000 2.551 383 L HA -0.185 4.156 4.340 0.002 0.000 0.228 383 L C 2.184 179.052 176.870 -0.004 0.000 1.153 383 L CA 0.285 55.123 54.840 -0.004 0.000 0.851 383 L CB -0.726 41.332 42.059 -0.002 0.000 0.959 383 L HN 0.640 nan 8.230 nan 0.000 0.451 384 Q N 1.293 121.091 119.800 -0.003 0.000 2.152 384 Q HA -0.310 4.031 4.340 0.002 0.000 0.206 384 Q C 2.007 178.004 176.000 -0.005 0.000 0.985 384 Q CA 2.003 57.805 55.803 -0.001 0.000 0.863 384 Q CB -0.553 28.185 28.738 0.001 0.000 0.904 384 Q HN 0.734 nan 8.270 nan 0.000 0.422 385 Q N 0.772 120.566 119.800 -0.010 0.000 2.079 385 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 385 Q C 1.686 177.673 176.000 -0.022 0.000 0.974 385 Q CA 1.320 57.113 55.803 -0.017 0.000 0.840 385 Q CB -0.433 28.292 28.738 -0.022 0.000 0.898 385 Q HN 0.463 nan 8.270 nan 0.000 0.430 386 N N 1.222 119.911 118.700 -0.018 0.000 2.069 386 N HA -0.135 4.606 4.740 0.002 0.000 0.191 386 N C 1.684 177.185 175.510 -0.014 0.000 1.031 386 N CA 1.494 54.533 53.050 -0.018 0.000 0.852 386 N CB -0.145 38.336 38.487 -0.011 0.000 1.018 386 N HN 0.287 nan 8.380 nan 0.000 0.423 387 K N 1.402 121.798 120.400 -0.007 0.000 2.044 387 K HA -0.096 4.226 4.320 0.002 0.000 0.210 387 K C 2.257 178.854 176.600 -0.005 0.000 1.049 387 K CA 0.828 57.114 56.287 -0.002 0.000 0.927 387 K CB -0.823 31.679 32.500 0.004 0.000 0.713 387 K HN 0.263 nan 8.250 nan 0.000 0.443 388 I N 0.970 121.534 120.570 -0.009 0.000 2.163 388 I HA -0.290 3.881 4.170 0.002 0.000 0.243 388 I C 2.700 178.794 176.117 -0.038 0.000 1.085 388 I CA 1.148 62.441 61.300 -0.013 0.000 1.347 388 I CB -0.210 37.782 38.000 -0.012 0.000 1.044 388 I HN 0.079 nan 8.210 nan 0.000 0.408 389 M N 0.721 120.291 119.600 -0.050 0.000 2.149 389 M HA -0.246 4.235 4.480 0.002 0.000 0.261 389 M C 2.171 178.434 176.300 -0.062 0.000 1.064 389 M CA 1.825 57.080 55.300 -0.075 0.000 1.102 389 M CB -0.356 32.205 32.600 -0.064 0.000 1.369 389 M HN -0.015 nan 8.290 nan 0.000 0.408 390 K N -0.639 119.743 120.400 -0.031 0.000 2.217 390 K HA -0.091 4.231 4.320 0.002 0.000 0.202 390 K C 1.663 178.262 176.600 -0.003 0.000 1.051 390 K CA 1.535 57.814 56.287 -0.013 0.000 0.952 390 K CB -0.145 32.356 32.500 0.001 0.000 0.736 390 K HN 0.440 nan 8.250 nan 0.000 0.453 391 V N -1.164 118.751 119.914 0.001 0.000 2.878 391 V HA -0.016 4.105 4.120 0.002 0.000 0.250 391 V C 1.826 177.943 176.094 0.038 0.000 1.075 391 V CA 0.666 62.985 62.300 0.031 0.000 1.096 391 V CB -0.265 31.587 31.823 0.048 0.000 0.724 391 V HN 0.174 nan 8.190 nan 0.000 0.467 392 I N 1.101 121.640 120.570 -0.053 0.000 2.179 392 I HA -0.202 3.969 4.170 0.002 0.000 0.242 392 I C 2.874 178.926 176.117 -0.109 0.000 1.088 392 I CA 2.400 63.569 61.300 -0.217 0.000 1.357 392 I CB -0.466 37.237 38.000 -0.494 0.000 1.051 392 I HN 0.352 nan 8.210 nan 0.000 0.409 393 R N 1.646 122.099 120.500 -0.078 0.000 2.081 393 R HA -0.197 4.145 4.340 0.002 0.000 0.235 393 R C 2.201 178.508 176.300 0.012 0.000 1.131 393 R CA 1.632 57.705 56.100 -0.045 0.000 0.960 393 R CB -0.150 30.123 30.300 -0.044 0.000 0.856 393 R HN 0.220 nan 8.270 nan 0.000 0.436 394 K N 0.188 120.609 120.400 0.035 0.000 2.057 394 K HA -0.076 4.245 4.320 0.002 0.000 0.207 394 K C 2.017 178.655 176.600 0.063 0.000 1.049 394 K CA 1.634 57.953 56.287 0.054 0.000 0.931 394 K CB -0.143 32.389 32.500 0.054 0.000 0.714 394 K HN 0.339 nan 8.250 nan 0.000 0.440 395 N N 0.888 119.654 118.700 0.110 0.000 2.043 395 N HA -0.171 4.570 4.740 0.002 0.000 0.193 395 N C 1.831 177.396 175.510 0.091 0.000 1.037 395 N CA 1.345 54.476 53.050 0.136 0.000 0.851 395 N CB -0.116 38.592 38.487 0.368 0.000 1.027 395 N HN 0.066 nan 8.380 nan 0.000 0.422 396 I N 1.482 122.176 120.570 0.206 0.000 2.091 396 I HA -0.274 3.897 4.170 0.002 0.000 0.240 396 I C 2.483 178.590 176.117 -0.016 0.000 1.046 396 I CA 1.338 62.742 61.300 0.172 0.000 1.306 396 I CB -1.540 36.526 38.000 0.110 0.000 1.018 396 I HN -0.048 nan 8.210 nan 0.000 0.404 397 V N 0.806 120.705 119.914 -0.024 0.000 2.324 397 V HA -0.312 3.810 4.120 0.002 0.000 0.250 397 V C 2.656 178.725 176.094 -0.042 0.000 1.060 397 V CA 2.072 64.354 62.300 -0.031 0.000 1.042 397 V CB -0.869 30.991 31.823 0.061 0.000 0.650 397 V HN 0.421 nan 8.190 nan 0.000 0.450 398 K N -0.035 120.334 120.400 -0.051 0.000 1.987 398 K HA -0.229 4.092 4.320 0.002 0.000 0.216 398 K C 2.361 178.831 176.600 -0.217 0.000 1.051 398 K CA 1.637 57.865 56.287 -0.098 0.000 0.942 398 K CB -0.179 32.263 32.500 -0.096 0.000 0.722 398 K HN 0.271 nan 8.250 nan 0.000 0.444 399 K N 0.731 120.934 120.400 -0.328 0.000 2.152 399 K HA -0.144 4.177 4.320 0.002 0.000 0.206 399 K C 2.169 178.524 176.600 -0.410 0.000 1.048 399 K CA 1.088 57.080 56.287 -0.493 0.000 0.933 399 K CB -0.239 31.641 32.500 -1.032 0.000 0.721 399 K HN 0.248 nan 8.250 nan 0.000 0.447 400 L N 0.344 121.336 121.223 -0.385 0.000 2.109 400 L HA -0.103 4.238 4.340 0.002 0.000 0.207 400 L C 2.358 178.497 176.870 -1.219 0.000 1.086 400 L CA 0.667 55.122 54.840 -0.641 0.000 0.760 400 L CB -0.300 41.478 42.059 -0.468 0.000 0.910 400 L HN 0.064 nan 8.230 nan 0.000 0.437 401 I N -0.066 120.091 120.570 -0.688 0.000 2.127 401 I HA -0.357 3.815 4.170 0.002 0.000 0.241 401 I C 2.584 178.486 176.117 -0.358 0.000 1.075 401 I CA 1.625 62.677 61.300 -0.413 0.000 1.334 401 I CB -0.331 37.657 38.000 -0.020 0.000 1.040 401 I HN 0.329 nan 8.210 nan 0.000 0.405 402 E N 1.155 121.179 120.200 -0.294 0.000 2.136 402 E HA -0.331 4.021 4.350 0.002 0.000 0.202 402 E C 2.161 178.588 176.600 -0.288 0.000 1.019 402 E CA 1.804 58.062 56.400 -0.236 0.000 0.819 402 E CB -0.091 29.472 29.700 -0.229 0.000 0.739 402 E HN 0.526 nan 8.360 nan 0.000 0.458 403 A N 0.201 122.762 122.820 -0.432 0.000 1.873 403 A HA -0.142 4.179 4.320 0.002 0.000 0.215 403 A C 1.879 179.160 177.584 -0.506 0.000 1.186 403 A CA 1.494 53.225 52.037 -0.511 0.000 0.616 403 A CB -0.851 17.875 19.000 -0.456 0.000 0.823 403 A HN 0.361 nan 8.150 nan 0.000 0.442 404 F N 1.047 120.796 119.950 -0.335 0.000 2.126 404 F HA -0.165 4.363 4.527 0.002 0.000 0.299 404 F C 2.197 177.862 175.800 -0.224 0.000 1.096 404 F CA 0.907 58.656 58.000 -0.418 0.000 1.255 404 F CB -1.331 37.521 39.000 -0.246 0.000 0.997 404 F HN 0.207 nan 8.300 nan 0.000 0.479 405 N N 0.459 119.173 118.700 0.022 0.000 2.205 405 N HA -0.210 4.531 4.740 0.002 0.000 0.186 405 N C 1.907 177.385 175.510 -0.053 0.000 1.015 405 N CA 1.442 54.494 53.050 0.003 0.000 0.862 405 N CB -0.429 38.046 38.487 -0.021 0.000 0.986 405 N HN 0.432 nan 8.380 nan 0.000 0.429 406 E N 0.825 120.948 120.200 -0.128 0.000 2.107 406 E HA 0.020 4.371 4.350 0.002 0.000 0.191 406 E C 1.968 178.501 176.600 -0.111 0.000 0.982 406 E CA 0.627 56.954 56.400 -0.123 0.000 0.809 406 E CB -0.097 29.503 29.700 -0.167 0.000 0.756 406 E HN 0.305 nan 8.360 nan 0.000 0.459 407 I N 0.698 121.148 120.570 -0.200 0.000 2.202 407 I HA -0.229 3.943 4.170 0.002 0.000 0.242 407 I C 2.470 178.667 176.117 0.133 0.000 1.091 407 I CA 0.895 62.152 61.300 -0.072 0.000 1.368 407 I CB -0.559 37.316 38.000 -0.209 0.000 1.058 407 I HN 0.220 nan 8.210 nan 0.000 0.410 408 A N 0.562 123.495 122.820 0.188 0.000 2.009 408 A HA -0.318 4.004 4.320 0.002 0.000 0.222 408 A C 2.145 179.667 177.584 -0.103 0.000 1.175 408 A CA 2.221 54.237 52.037 -0.035 0.000 0.651 408 A CB -0.784 18.111 19.000 -0.176 0.000 0.815 408 A HN 0.510 nan 8.150 nan 0.000 0.459 409 E N -0.500 119.680 120.200 -0.032 0.000 2.153 409 E HA -0.138 4.213 4.350 0.002 0.000 0.194 409 E C 0.286 176.888 176.600 0.004 0.000 0.988 409 E CA 0.800 57.185 56.400 -0.025 0.000 0.811 409 E CB 0.056 29.753 29.700 -0.004 0.000 0.746 409 E HN 0.590 nan 8.360 nan 0.000 0.466 410 D N -0.771 119.659 120.400 0.051 0.000 2.280 410 D HA 0.023 4.664 4.640 0.002 0.000 0.236 410 D C 0.889 177.252 176.300 0.106 0.000 1.082 410 D CA -0.018 54.027 54.000 0.075 0.000 0.834 410 D CB 1.533 42.394 40.800 0.101 0.000 1.100 410 D HN -0.020 nan 8.370 nan 0.000 0.486 411 S N 3.669 119.413 115.700 0.073 0.000 2.343 411 S HA -0.198 4.274 4.470 0.002 0.000 0.219 411 S C 1.433 176.124 174.600 0.151 0.000 1.033 411 S CA 1.099 59.353 58.200 0.089 0.000 1.014 411 S CB -0.307 62.922 63.200 0.049 0.000 0.915 411 S HN 0.613 nan 8.310 nan 0.000 0.435 412 E N 0.691 120.961 120.200 0.116 0.000 2.058 412 E HA -0.222 4.129 4.350 0.002 0.000 0.194 412 E C 2.444 179.131 176.600 0.146 0.000 0.997 412 E CA 1.522 57.990 56.400 0.114 0.000 0.801 412 E CB -0.264 29.485 29.700 0.082 0.000 0.746 412 E HN 0.532 nan 8.360 nan 0.000 0.450 413 Q N 0.193 120.088 119.800 0.159 0.000 2.030 413 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 413 Q C 1.815 177.957 176.000 0.236 0.000 0.986 413 Q CA 1.532 57.441 55.803 0.176 0.000 0.843 413 Q CB -0.386 28.456 28.738 0.174 0.000 0.904 413 Q HN 0.294 nan 8.270 nan 0.000 0.420 414 F N 0.974 120.993 119.950 0.116 0.000 2.171 414 F HA -0.167 4.361 4.527 0.002 0.000 0.300 414 F C 2.098 178.025 175.800 0.213 0.000 1.090 414 F CA 1.804 59.908 58.000 0.174 0.000 1.293 414 F CB -0.156 38.905 39.000 0.101 0.000 1.013 414 F HN 0.229 nan 8.300 nan 0.000 0.486 415 E N 0.584 120.987 120.200 0.338 0.000 2.114 415 E HA -0.298 4.053 4.350 0.002 0.000 0.199 415 E C 2.090 178.741 176.600 0.085 0.000 1.008 415 E CA 2.067 58.596 56.400 0.214 0.000 0.810 415 E CB -0.055 29.737 29.700 0.154 0.000 0.739 415 E HN 0.454 nan 8.360 nan 0.000 0.456 416 K N 0.034 120.473 120.400 0.066 0.000 2.044 416 K HA -0.127 4.194 4.320 0.002 0.000 0.204 416 K C 2.159 178.708 176.600 -0.086 0.000 1.049 416 K CA 0.906 57.185 56.287 -0.013 0.000 0.945 416 K CB -1.051 31.453 32.500 0.007 0.000 0.724 416 K HN 0.174 nan 8.250 nan 0.000 0.440 417 F N 1.999 121.865 119.950 -0.141 0.000 2.063 417 F HA -0.329 4.199 4.527 0.002 0.000 0.298 417 F C 2.450 178.066 175.800 -0.307 0.000 1.109 417 F CA 1.730 59.635 58.000 -0.159 0.000 1.212 417 F CB -0.581 38.287 39.000 -0.220 0.000 0.973 417 F HN 0.043 nan 8.300 nan 0.000 0.480 418 Y N 0.214 120.162 120.300 -0.587 0.000 2.181 418 Y HA -0.179 4.372 4.550 0.002 0.000 0.288 418 Y C 2.910 178.543 175.900 -0.444 0.000 1.146 418 Y CA 1.761 59.505 58.100 -0.593 0.000 1.164 418 Y CB -0.962 37.228 38.460 -0.450 0.000 0.982 418 Y HN 0.215 nan 8.280 nan 0.000 0.515 419 S N -0.606 114.913 115.700 -0.303 0.000 2.419 419 S HA -0.139 4.332 4.470 0.002 0.000 0.233 419 S C 1.982 176.282 174.600 -0.499 0.000 1.016 419 S CA 1.127 59.152 58.200 -0.291 0.000 0.974 419 S CB -0.484 62.621 63.200 -0.157 0.000 0.786 419 S HN 0.552 nan 8.310 nan 0.000 0.492 420 A N -0.871 121.500 122.820 -0.749 0.000 2.014 420 A HA 0.456 4.778 4.320 0.002 0.000 0.210 420 A C 1.170 177.919 177.584 -1.391 0.000 1.188 420 A CA 0.144 51.493 52.037 -1.146 0.000 0.731 420 A CB -0.123 17.929 19.000 -1.581 0.000 0.858 420 A HN 0.589 nan 8.150 nan 0.000 0.464 421 F N -0.181 119.202 119.950 -0.945 0.000 2.772 421 F HA 0.081 4.610 4.527 0.003 0.000 0.316 421 F C 2.133 177.446 175.800 -0.811 0.000 1.114 421 F CA 0.333 57.732 58.000 -1.002 0.000 1.191 421 F CB 0.586 38.682 39.000 -1.508 0.000 1.065 421 F HN 0.239 nan 8.300 nan 0.000 0.534 422 S N 0.796 116.021 115.700 -0.792 0.000 2.374 422 S HA -0.276 4.195 4.470 0.002 0.000 0.227 422 S C 1.770 176.183 174.600 -0.311 0.000 1.037 422 S CA 1.560 59.244 58.200 -0.860 0.000 1.024 422 S CB -0.399 62.071 63.200 -1.216 0.000 0.861 422 S HN 0.491 nan 8.310 nan 0.000 0.456 423 K N 1.700 121.977 120.400 -0.205 0.000 2.167 423 K HA 0.126 4.447 4.320 0.002 0.000 0.203 423 K C 1.864 178.514 176.600 0.084 0.000 1.052 423 K CA 1.230 57.525 56.287 0.014 0.000 0.956 423 K CB -0.417 32.127 32.500 0.074 0.000 0.735 423 K HN 0.358 nan 8.250 nan 0.000 0.451 424 N N 1.334 120.062 118.700 0.048 0.000 2.058 424 N HA -0.104 4.638 4.740 0.002 0.000 0.191 424 N C 1.632 177.301 175.510 0.264 0.000 1.037 424 N CA 1.116 54.315 53.050 0.247 0.000 0.848 424 N CB -0.154 38.559 38.487 0.377 0.000 1.021 424 N HN -0.013 nan 8.380 nan 0.000 0.422 425 I N 1.467 122.117 120.570 0.133 0.000 2.113 425 I HA -0.325 3.846 4.170 0.002 0.000 0.242 425 I C 1.855 177.986 176.117 0.024 0.000 1.057 425 I CA 1.628 62.980 61.300 0.087 0.000 1.314 425 I CB -1.016 37.053 38.000 0.115 0.000 1.022 425 I HN 0.220 nan 8.210 nan 0.000 0.408 426 K N 0.181 120.625 120.400 0.073 0.000 2.026 426 K HA -0.142 4.180 4.320 0.002 0.000 0.208 426 K C 2.190 178.846 176.600 0.094 0.000 1.048 426 K CA 0.953 57.309 56.287 0.115 0.000 0.929 426 K CB -0.276 32.316 32.500 0.154 0.000 0.713 426 K HN 0.235 nan 8.250 nan 0.000 0.439 427 L N 0.701 121.995 121.223 0.119 0.000 2.046 427 L HA -0.132 4.209 4.340 0.002 0.000 0.208 427 L C 2.195 178.973 176.870 -0.154 0.000 1.077 427 L CA 1.973 56.889 54.840 0.126 0.000 0.747 427 L CB -1.213 41.025 42.059 0.299 0.000 0.896 427 L HN 0.367 nan 8.230 nan 0.000 0.432 428 G N -0.362 108.076 108.800 -0.603 0.000 2.529 428 G HA2 -0.294 3.668 3.960 0.002 0.000 0.219 428 G HA3 -0.294 3.668 3.960 0.002 0.000 0.219 428 G C 1.622 176.098 174.900 -0.707 0.000 1.177 428 G CA 1.309 45.410 45.100 -1.665 0.000 0.773 428 G HN 0.339 nan 8.290 nan 0.000 0.573 429 V N 0.504 120.226 119.914 -0.321 0.000 2.332 429 V HA -0.251 3.870 4.120 0.002 0.000 0.248 429 V C 2.401 178.486 176.094 -0.014 0.000 1.055 429 V CA 2.514 64.756 62.300 -0.098 0.000 1.038 429 V CB -0.774 31.068 31.823 0.032 0.000 0.651 429 V HN 0.652 nan 8.190 nan 0.000 0.450 430 H N -0.140 118.907 119.070 -0.039 0.000 2.353 430 H HA -0.124 4.433 4.556 0.002 0.000 0.300 430 H C 2.350 177.682 175.328 0.005 0.000 1.090 430 H CA 1.983 58.047 56.048 0.026 0.000 1.327 430 H CB 0.231 30.035 29.762 0.069 0.000 1.383 430 H HN 0.358 nan 8.280 nan 0.000 0.508 431 E N 0.149 120.401 120.200 0.087 0.000 2.057 431 E HA -0.061 4.290 4.350 0.002 0.000 0.190 431 E C 0.310 176.929 176.600 0.032 0.000 0.969 431 E CA 0.365 56.829 56.400 0.106 0.000 0.812 431 E CB -0.304 29.508 29.700 0.187 0.000 0.777 431 E HN 0.462 nan 8.360 nan 0.000 0.455 432 D N 0.691 121.074 120.400 -0.028 0.000 2.312 432 D HA -0.012 4.630 4.640 0.002 0.000 0.252 432 D C 0.742 177.047 176.300 0.009 0.000 1.150 432 D CA 0.281 54.311 54.000 0.050 0.000 0.870 432 D CB 1.615 42.482 40.800 0.112 0.000 1.153 432 D HN -0.058 nan 8.370 nan 0.000 0.457 433 T N 2.624 117.196 114.554 0.029 0.000 2.976 433 T HA -0.071 4.280 4.350 0.002 0.000 0.257 433 T C 1.601 176.307 174.700 0.011 0.000 1.051 433 T CA 0.957 63.061 62.100 0.005 0.000 1.141 433 T CB 0.167 69.039 68.868 0.006 0.000 0.881 433 T HN 0.391 nan 8.240 nan 0.000 0.461 434 Q N 0.823 120.641 119.800 0.031 0.000 2.020 434 Q HA -0.021 4.320 4.340 0.002 0.000 0.202 434 Q C 1.890 177.906 176.000 0.027 0.000 0.982 434 Q CA 1.243 57.062 55.803 0.028 0.000 0.838 434 Q CB -0.197 28.567 28.738 0.043 0.000 0.899 434 Q HN 0.506 nan 8.270 nan 0.000 0.423 435 N N 0.484 119.215 118.700 0.051 0.000 2.412 435 N HA -0.019 4.722 4.740 0.002 0.000 0.184 435 N C 1.499 177.026 175.510 0.029 0.000 1.101 435 N CA 0.088 53.175 53.050 0.060 0.000 0.881 435 N CB 0.032 38.598 38.487 0.131 0.000 0.969 435 N HN 0.206 nan 8.380 nan 0.000 0.459 436 R N 1.576 122.075 120.500 -0.002 0.000 2.162 436 R HA -0.269 4.072 4.340 0.002 0.000 0.245 436 R C 1.983 178.284 176.300 0.001 0.000 1.129 436 R CA 2.220 58.307 56.100 -0.022 0.000 0.940 436 R CB -0.289 29.994 30.300 -0.028 0.000 0.875 436 R HN 0.171 nan 8.270 nan 0.000 0.437 437 A N 0.157 122.972 122.820 -0.009 0.000 1.865 437 A HA -0.168 4.153 4.320 0.002 0.000 0.217 437 A C 2.418 180.003 177.584 0.002 0.000 1.191 437 A CA 2.152 54.172 52.037 -0.029 0.000 0.623 437 A CB -1.098 17.865 19.000 -0.062 0.000 0.826 437 A HN 0.634 nan 8.150 nan 0.000 0.444 438 A N -0.553 122.280 122.820 0.022 0.000 1.898 438 A HA 0.003 4.325 4.320 0.002 0.000 0.216 438 A C 2.179 179.834 177.584 0.118 0.000 1.181 438 A CA 1.458 53.529 52.037 0.056 0.000 0.620 438 A CB -0.615 18.417 19.000 0.054 0.000 0.819 438 A HN 0.477 nan 8.150 nan 0.000 0.442 439 L N -0.672 120.623 121.223 0.120 0.000 2.083 439 L HA -0.212 4.129 4.340 0.002 0.000 0.209 439 L C 3.093 180.067 176.870 0.173 0.000 1.083 439 L CA 0.915 55.849 54.840 0.156 0.000 0.752 439 L CB -0.651 41.442 42.059 0.057 0.000 0.899 439 L HN 0.442 nan 8.230 nan 0.000 0.433 440 A N 0.419 123.335 122.820 0.160 0.000 1.915 440 A HA -0.313 4.008 4.320 0.002 0.000 0.220 440 A C 2.298 180.039 177.584 0.262 0.000 1.198 440 A CA 2.244 54.415 52.037 0.222 0.000 0.647 440 A CB -0.530 18.644 19.000 0.291 0.000 0.825 440 A HN 0.347 nan 8.150 nan 0.000 0.456 441 K N -0.866 119.704 120.400 0.283 0.000 2.281 441 K HA -0.013 4.309 4.320 0.002 0.000 0.203 441 K C 1.407 178.107 176.600 0.166 0.000 1.046 441 K CA 1.084 57.522 56.287 0.251 0.000 0.938 441 K CB -0.262 32.353 32.500 0.192 0.000 0.737 441 K HN 0.541 nan 8.250 nan 0.000 0.458 442 L N 0.614 121.968 121.223 0.218 0.000 2.529 442 L HA 0.095 4.436 4.340 0.002 0.000 0.223 442 L C 0.446 177.494 176.870 0.297 0.000 1.113 442 L CA -0.246 54.778 54.840 0.307 0.000 0.861 442 L CB -0.029 42.293 42.059 0.438 0.000 1.012 442 L HN 0.056 nan 8.230 nan 0.000 0.461 443 L N 0.097 121.431 121.223 0.185 0.000 2.482 443 L HA 0.134 4.476 4.340 0.002 0.000 0.273 443 L C 0.181 176.924 176.870 -0.211 0.000 1.228 443 L CA 0.320 55.193 54.840 0.055 0.000 0.827 443 L CB 0.214 42.343 42.059 0.116 0.000 1.099 443 L HN 0.091 nan 8.230 nan 0.000 0.494 444 R N 0.612 120.775 120.500 -0.563 0.000 2.563 444 R HA 0.532 4.873 4.340 0.002 0.000 0.262 444 R C -1.944 173.950 176.300 -0.677 0.000 1.128 444 R CA -0.504 55.240 56.100 -0.593 0.000 0.969 444 R CB 1.334 31.082 30.300 -0.920 0.000 1.251 444 R HN 0.414 nan 8.270 nan 0.000 0.442 445 Y N 0.715 120.994 120.300 -0.034 0.000 2.597 445 Y HA 0.413 4.965 4.550 0.002 0.000 0.340 445 Y C 0.060 175.970 175.900 0.017 0.000 1.097 445 Y CA -1.233 56.875 58.100 0.013 0.000 1.037 445 Y CB 1.931 40.377 38.460 -0.022 0.000 1.305 445 Y HN 0.427 nan 8.280 nan 0.000 0.463 446 N N 0.896 119.755 118.700 0.264 0.000 2.467 446 N HA 0.441 5.183 4.740 0.002 0.000 0.262 446 N C -0.496 174.989 175.510 -0.042 0.000 1.234 446 N CA 0.185 53.348 53.050 0.188 0.000 0.952 446 N CB 1.521 40.212 38.487 0.341 0.000 1.158 446 N HN 0.724 nan 8.380 nan 0.000 0.463 447 S N -2.261 113.283 115.700 -0.259 0.000 2.705 447 S HA 0.300 4.772 4.470 0.002 0.000 0.280 447 S C 0.992 175.212 174.600 -0.634 0.000 1.174 447 S CA -0.355 57.410 58.200 -0.725 0.000 0.823 447 S CB 0.711 63.776 63.200 -0.224 0.000 1.162 447 S HN 0.530 nan 8.310 nan 0.000 0.487 448 T N -0.368 113.876 114.554 -0.517 0.000 2.788 448 T HA 0.015 4.366 4.350 0.002 0.000 0.268 448 T C 1.229 175.930 174.700 0.001 0.000 1.044 448 T CA 1.211 63.279 62.100 -0.054 0.000 1.139 448 T CB -0.571 68.313 68.868 0.026 0.000 0.867 448 T HN 0.630 nan 8.240 nan 0.000 0.454 449 K N 0.655 121.032 120.400 -0.039 0.000 2.404 449 K HA 0.284 4.606 4.320 0.002 0.000 0.194 449 K C 0.485 177.081 176.600 -0.005 0.000 1.023 449 K CA -0.046 56.230 56.287 -0.018 0.000 1.094 449 K CB 0.484 32.958 32.500 -0.043 0.000 0.841 449 K HN 0.160 nan 8.250 nan 0.000 0.523 450 S N 0.569 116.266 115.700 -0.005 0.000 2.524 450 S HA 0.205 4.676 4.470 0.002 0.000 0.227 450 S C 0.496 175.137 174.600 0.068 0.000 1.304 450 S CA -0.573 57.642 58.200 0.025 0.000 1.185 450 S CB 0.910 64.122 63.200 0.020 0.000 1.104 450 S HN -0.094 nan 8.310 nan 0.000 0.475 451 V N 3.153 123.123 119.914 0.093 0.000 2.331 451 V HA -0.014 4.107 4.120 0.002 0.000 0.242 451 V C 2.298 178.468 176.094 0.128 0.000 1.034 451 V CA 1.801 64.189 62.300 0.147 0.000 1.027 451 V CB -0.242 31.657 31.823 0.126 0.000 0.667 451 V HN 0.827 nan 8.190 nan 0.000 0.457 452 D N -0.163 120.289 120.400 0.087 0.000 2.113 452 D HA -0.090 4.552 4.640 0.002 0.000 0.206 452 D C 1.148 177.493 176.300 0.075 0.000 0.979 452 D CA 0.821 54.865 54.000 0.074 0.000 0.862 452 D CB -0.087 40.745 40.800 0.054 0.000 1.013 452 D HN 0.289 nan 8.370 nan 0.000 0.455 453 E N 0.204 120.439 120.200 0.059 0.000 2.409 453 E HA 0.151 4.502 4.350 0.002 0.000 0.257 453 E C -0.076 176.557 176.600 0.054 0.000 1.150 453 E CA -0.241 56.189 56.400 0.050 0.000 0.942 453 E CB 1.017 30.737 29.700 0.033 0.000 0.979 453 E HN 0.298 nan 8.360 nan 0.000 0.447 454 L N 1.319 122.565 121.223 0.039 0.000 2.312 454 L HA 0.232 4.574 4.340 0.002 0.000 0.281 454 L C 0.766 177.627 176.870 -0.015 0.000 1.070 454 L CA -0.143 54.709 54.840 0.019 0.000 0.805 454 L CB 1.463 43.509 42.059 -0.022 0.000 1.174 454 L HN 0.352 nan 8.230 nan 0.000 0.434 455 T N 1.174 115.725 114.554 -0.004 0.000 2.918 455 T HA 0.465 4.817 4.350 0.002 0.000 0.286 455 T C -0.064 174.615 174.700 -0.035 0.000 1.026 455 T CA -0.558 61.537 62.100 -0.009 0.000 1.031 455 T CB 1.291 70.180 68.868 0.034 0.000 1.046 455 T HN 0.724 nan 8.240 nan 0.000 0.479 456 S N 3.545 119.212 115.700 -0.054 0.000 2.652 456 S HA 0.420 4.891 4.470 0.002 0.000 0.270 456 S C 1.623 176.185 174.600 -0.064 0.000 1.243 456 S CA -0.913 57.239 58.200 -0.079 0.000 0.999 456 S CB 0.663 63.804 63.200 -0.099 0.000 0.973 456 S HN 0.677 nan 8.310 nan 0.000 0.544 457 L N 0.746 121.861 121.223 -0.181 0.000 2.046 457 L HA -0.123 4.218 4.340 0.002 0.000 0.208 457 L C 2.856 179.528 176.870 -0.331 0.000 1.077 457 L CA 1.649 56.208 54.840 -0.469 0.000 0.747 457 L CB -1.272 40.096 42.059 -1.151 0.000 0.896 457 L HN 0.838 nan 8.230 nan 0.000 0.432 458 T N -1.305 113.193 114.554 -0.094 0.000 2.720 458 T HA -0.196 4.156 4.350 0.002 0.000 0.268 458 T C 1.411 176.162 174.700 0.084 0.000 1.037 458 T CA 1.545 63.735 62.100 0.149 0.000 1.144 458 T CB -0.323 68.648 68.868 0.171 0.000 0.864 458 T HN 0.290 nan 8.240 nan 0.000 0.444 459 D N 0.193 120.613 120.400 0.033 0.000 2.084 459 D HA -0.073 4.569 4.640 0.002 0.000 0.194 459 D C 1.693 178.024 176.300 0.051 0.000 0.990 459 D CA 0.916 54.933 54.000 0.028 0.000 0.826 459 D CB -0.677 40.124 40.800 0.002 0.000 0.971 459 D HN 0.474 nan 8.370 nan 0.000 0.453 460 Y N 1.295 121.555 120.300 -0.066 0.000 2.132 460 Y HA -0.299 4.252 4.550 0.002 0.000 0.280 460 Y C 2.144 178.020 175.900 -0.041 0.000 1.193 460 Y CA 1.398 59.462 58.100 -0.059 0.000 1.157 460 Y CB -0.176 38.229 38.460 -0.092 0.000 0.966 460 Y HN -0.165 nan 8.280 nan 0.000 0.511 461 V N -0.705 119.339 119.914 0.216 0.000 2.548 461 V HA -0.267 3.854 4.120 0.002 0.000 0.249 461 V C 2.206 178.330 176.094 0.050 0.000 1.055 461 V CA 2.209 64.615 62.300 0.176 0.000 1.065 461 V CB -0.785 31.181 31.823 0.238 0.000 0.681 461 V HN 0.497 nan 8.190 nan 0.000 0.462 462 T N 0.031 114.602 114.554 0.029 0.000 2.708 462 T HA -0.187 4.164 4.350 0.002 0.000 0.266 462 T C 1.862 176.537 174.700 -0.042 0.000 1.037 462 T CA 1.321 63.421 62.100 -0.000 0.000 1.146 462 T CB -0.263 68.606 68.868 0.002 0.000 0.865 462 T HN 0.438 nan 8.240 nan 0.000 0.435 463 R N 0.403 120.846 120.500 -0.095 0.000 2.357 463 R HA 0.144 4.485 4.340 0.002 0.000 0.202 463 R C 0.442 176.653 176.300 -0.148 0.000 1.047 463 R CA 0.279 56.302 56.100 -0.128 0.000 1.034 463 R CB -0.358 29.833 30.300 -0.182 0.000 0.875 463 R HN 0.414 nan 8.270 nan 0.000 0.473 464 M N 2.573 122.086 119.600 -0.146 0.000 2.162 464 M HA 0.171 4.653 4.480 0.002 0.000 0.356 464 M C -1.875 174.388 176.300 -0.061 0.000 1.303 464 M CA -1.750 53.465 55.300 -0.140 0.000 1.116 464 M CB 0.917 33.449 32.600 -0.113 0.000 1.632 464 M HN -0.163 nan 8.290 nan 0.000 0.469 465 P HA 0.070 nan 4.420 nan 0.000 0.273 465 P C -0.078 177.256 177.300 0.056 0.000 1.250 465 P CA -0.030 63.112 63.100 0.070 0.000 0.793 465 P CB 0.650 32.475 31.700 0.208 0.000 1.011 466 E N -0.199 120.112 120.200 0.185 0.000 2.265 466 E HA -0.187 4.164 4.350 0.002 0.000 0.196 466 E C 1.621 178.312 176.600 0.152 0.000 0.996 466 E CA 1.361 57.846 56.400 0.142 0.000 0.832 466 E CB -0.538 29.241 29.700 0.132 0.000 0.756 466 E HN 0.555 nan 8.360 nan 0.000 0.491 467 H N -1.673 117.422 119.070 0.042 0.000 2.740 467 H HA 0.221 4.779 4.556 0.002 0.000 0.265 467 H C 0.449 175.781 175.328 0.006 0.000 0.978 467 H CA -0.226 55.850 56.048 0.047 0.000 1.198 467 H CB -0.325 29.491 29.762 0.090 0.000 1.467 467 H HN 0.066 nan 8.280 nan 0.000 0.511 468 Q N 1.537 121.001 119.800 -0.560 0.000 2.300 468 Q HA 0.009 4.351 4.340 0.002 0.000 0.280 468 Q C 0.724 176.541 176.000 -0.305 0.000 1.033 468 Q CA 0.007 55.408 55.803 -0.670 0.000 0.903 468 Q CB 0.873 29.102 28.738 -0.848 0.000 1.195 468 Q HN 0.183 nan 8.270 nan 0.000 0.386 469 K N 2.124 122.381 120.400 -0.239 0.000 2.365 469 K HA 0.152 4.474 4.320 0.002 0.000 0.195 469 K C -0.225 176.293 176.600 -0.137 0.000 1.079 469 K CA 0.432 56.651 56.287 -0.114 0.000 0.979 469 K CB 0.642 33.121 32.500 -0.035 0.000 0.929 469 K HN 0.578 nan 8.250 nan 0.000 0.523 470 N N -0.036 118.520 118.700 -0.241 0.000 2.509 470 N HA 0.376 5.117 4.740 0.002 0.000 0.280 470 N C -0.751 174.484 175.510 -0.457 0.000 1.306 470 N CA -0.558 52.263 53.050 -0.381 0.000 0.782 470 N CB 1.797 39.928 38.487 -0.593 0.000 1.493 470 N HN -0.139 nan 8.380 nan 0.000 0.498 471 I N 1.294 121.604 120.570 -0.434 0.000 2.377 471 I HA 0.298 4.470 4.170 0.002 0.000 0.293 471 I C -0.878 174.980 176.117 -0.431 0.000 0.987 471 I CA -0.587 60.517 61.300 -0.327 0.000 1.185 471 I CB 0.706 38.495 38.000 -0.353 0.000 1.341 471 I HN 0.296 nan 8.210 nan 0.000 0.455 472 Y N 6.207 126.538 120.300 0.052 0.000 2.331 472 Y HA 0.460 5.012 4.550 0.002 0.000 0.338 472 Y C -0.244 175.718 175.900 0.103 0.000 0.992 472 Y CA -0.646 57.499 58.100 0.075 0.000 1.121 472 Y CB 1.245 39.772 38.460 0.111 0.000 1.184 472 Y HN 0.449 nan 8.280 nan 0.000 0.469 473 Y N 1.584 121.941 120.300 0.095 0.000 2.633 473 Y HA 0.868 5.419 4.550 0.002 0.000 0.339 473 Y C -1.525 174.400 175.900 0.041 0.000 1.045 473 Y CA -1.946 56.157 58.100 0.005 0.000 1.098 473 Y CB 1.742 40.139 38.460 -0.105 0.000 1.296 473 Y HN 0.518 nan 8.280 nan 0.000 0.494 474 I N 1.797 122.456 120.570 0.148 0.000 2.686 474 I HA 0.587 4.758 4.170 0.002 0.000 0.295 474 I C -1.241 174.946 176.117 0.117 0.000 1.114 474 I CA -0.612 60.727 61.300 0.065 0.000 1.038 474 I CB 2.435 40.520 38.000 0.142 0.000 1.238 474 I HN 0.952 nan 8.210 nan 0.000 0.420 475 T N 2.893 117.472 114.554 0.042 0.000 2.855 475 T HA 0.960 5.312 4.350 0.002 0.000 0.281 475 T C -0.177 174.514 174.700 -0.014 0.000 1.007 475 T CA -0.505 61.610 62.100 0.025 0.000 1.009 475 T CB 1.697 70.581 68.868 0.027 0.000 0.983 475 T HN 1.079 nan 8.240 nan 0.000 0.455 476 G N 1.107 109.891 108.800 -0.026 0.000 2.349 476 G HA2 0.387 4.349 3.960 0.002 0.000 0.294 476 G HA3 0.387 4.349 3.960 0.002 0.000 0.294 476 G C -0.038 174.834 174.900 -0.046 0.000 1.380 476 G CA -0.519 44.554 45.100 -0.045 0.000 0.811 476 G HN 0.610 nan 8.290 nan 0.000 0.519 477 E N -0.476 119.691 120.200 -0.054 0.000 2.033 477 E HA 0.024 4.375 4.350 0.002 0.000 0.199 477 E C 1.519 178.096 176.600 -0.038 0.000 1.011 477 E CA 2.309 58.681 56.400 -0.047 0.000 0.815 477 E CB -0.016 29.654 29.700 -0.050 0.000 0.755 477 E HN 0.827 nan 8.360 nan 0.000 0.451 478 S N -2.665 113.005 115.700 -0.050 0.000 2.671 478 S HA 0.215 4.686 4.470 0.002 0.000 0.277 478 S C 0.597 175.145 174.600 -0.086 0.000 1.165 478 S CA -0.586 57.587 58.200 -0.046 0.000 0.822 478 S CB 0.614 63.789 63.200 -0.041 0.000 1.150 478 S HN 0.164 nan 8.310 nan 0.000 0.479 479 L N 1.701 122.874 121.223 -0.084 0.000 1.989 479 L HA -0.042 4.299 4.340 0.002 0.000 0.211 479 L C 2.533 179.279 176.870 -0.207 0.000 1.071 479 L CA 1.792 56.529 54.840 -0.171 0.000 0.749 479 L CB -0.578 41.431 42.059 -0.083 0.000 0.890 479 L HN 0.866 nan 8.230 nan 0.000 0.431 480 K N -0.437 119.891 120.400 -0.121 0.000 2.089 480 K HA -0.254 4.067 4.320 0.002 0.000 0.210 480 K C 2.016 178.546 176.600 -0.117 0.000 1.048 480 K CA 1.637 57.861 56.287 -0.105 0.000 0.926 480 K CB -0.455 32.007 32.500 -0.064 0.000 0.714 480 K HN 0.531 nan 8.250 nan 0.000 0.448 481 A N 0.801 123.555 122.820 -0.110 0.000 1.897 481 A HA -0.069 4.253 4.320 0.002 0.000 0.215 481 A C 2.309 179.822 177.584 -0.118 0.000 1.181 481 A CA 1.014 52.994 52.037 -0.095 0.000 0.620 481 A CB -0.480 18.475 19.000 -0.076 0.000 0.821 481 A HN 0.117 nan 8.150 nan 0.000 0.443 482 V N 0.371 120.182 119.914 -0.172 0.000 2.809 482 V HA -0.180 3.942 4.120 0.002 0.000 0.256 482 V C 2.137 178.082 176.094 -0.249 0.000 1.080 482 V CA 2.136 64.320 62.300 -0.193 0.000 1.102 482 V CB -0.590 31.098 31.823 -0.224 0.000 0.705 482 V HN 0.694 nan 8.190 nan 0.000 0.475 483 E N -0.441 119.570 120.200 -0.314 0.000 2.285 483 E HA -0.121 4.230 4.350 0.002 0.000 0.194 483 E C 1.785 178.329 176.600 -0.093 0.000 0.997 483 E CA 0.512 56.775 56.400 -0.229 0.000 0.845 483 E CB -0.032 29.530 29.700 -0.230 0.000 0.782 483 E HN 0.541 nan 8.360 nan 0.000 0.491 484 K N 1.122 121.468 120.400 -0.091 0.000 2.525 484 K HA 0.066 4.387 4.320 0.002 0.000 0.192 484 K C 0.650 177.214 176.600 -0.061 0.000 1.029 484 K CA -0.097 56.151 56.287 -0.064 0.000 1.029 484 K CB 0.249 32.711 32.500 -0.063 0.000 0.814 484 K HN -0.117 nan 8.250 nan 0.000 0.503 485 S N 2.333 118.008 115.700 -0.041 0.000 2.537 485 S HA 0.054 4.525 4.470 0.002 0.000 0.286 485 S C -1.359 173.193 174.600 -0.080 0.000 1.299 485 S CA -1.468 56.715 58.200 -0.028 0.000 1.067 485 S CB 0.663 63.920 63.200 0.094 0.000 0.864 485 S HN 0.079 nan 8.310 nan 0.000 0.494 486 P HA -0.022 nan 4.420 nan 0.000 0.230 486 P C 0.821 177.967 177.300 -0.258 0.000 1.158 486 P CA 0.953 63.886 63.100 -0.278 0.000 0.769 486 P CB -0.085 31.367 31.700 -0.414 0.000 0.807 487 F N -0.610 119.326 119.950 -0.022 0.000 2.558 487 F HA 0.028 4.557 4.527 0.002 0.000 0.298 487 F C 2.407 178.193 175.800 -0.022 0.000 1.119 487 F CA 0.297 58.282 58.000 -0.025 0.000 1.451 487 F CB -0.550 38.437 39.000 -0.023 0.000 1.091 487 F HN -0.223 nan 8.300 nan 0.000 0.563 488 L N -0.129 121.182 121.223 0.147 0.000 2.056 488 L HA -0.212 4.130 4.340 0.002 0.000 0.207 488 L C 1.754 178.652 176.870 0.048 0.000 1.078 488 L CA 1.237 56.141 54.840 0.108 0.000 0.749 488 L CB -0.620 41.508 42.059 0.115 0.000 0.901 488 L HN 0.060 nan 8.230 nan 0.000 0.433 489 D N 0.547 120.957 120.400 0.017 0.000 2.149 489 D HA -0.244 4.397 4.640 0.002 0.000 0.194 489 D C 2.187 178.470 176.300 -0.028 0.000 1.001 489 D CA 1.551 55.544 54.000 -0.012 0.000 0.849 489 D CB -0.202 40.579 40.800 -0.031 0.000 0.939 489 D HN 0.357 nan 8.370 nan 0.000 0.449 490 A N 0.524 123.331 122.820 -0.022 0.000 1.877 490 A HA -0.122 4.199 4.320 0.002 0.000 0.216 490 A C 2.095 179.616 177.584 -0.105 0.000 1.186 490 A CA 0.896 52.905 52.037 -0.048 0.000 0.620 490 A CB -0.545 18.444 19.000 -0.018 0.000 0.822 490 A HN 0.155 nan 8.150 nan 0.000 0.443 491 L N -0.496 120.669 121.223 -0.097 0.000 2.109 491 L HA -0.125 4.216 4.340 0.002 0.000 0.207 491 L C 2.366 179.147 176.870 -0.149 0.000 1.086 491 L CA 1.814 56.568 54.840 -0.143 0.000 0.760 491 L CB -1.206 40.808 42.059 -0.075 0.000 0.910 491 L HN 0.465 nan 8.230 nan 0.000 0.437 492 K N 0.256 120.613 120.400 -0.072 0.000 1.991 492 K HA -0.171 4.150 4.320 0.002 0.000 0.212 492 K C 2.173 178.707 176.600 -0.109 0.000 1.049 492 K CA 1.647 57.900 56.287 -0.057 0.000 0.932 492 K CB -0.289 32.202 32.500 -0.015 0.000 0.717 492 K HN 0.243 nan 8.250 nan 0.000 0.441 493 A N 1.482 124.236 122.820 -0.111 0.000 1.997 493 A HA -0.250 4.071 4.320 0.002 0.000 0.221 493 A C 1.997 179.462 177.584 -0.198 0.000 1.172 493 A CA 1.925 53.888 52.037 -0.122 0.000 0.645 493 A CB -0.344 18.597 19.000 -0.097 0.000 0.813 493 A HN 0.131 nan 8.150 nan 0.000 0.454 494 K N -0.875 119.326 120.400 -0.331 0.000 2.366 494 K HA -0.007 4.314 4.320 0.002 0.000 0.198 494 K C 0.641 176.851 176.600 -0.650 0.000 1.044 494 K CA 0.614 56.540 56.287 -0.602 0.000 0.973 494 K CB -0.140 31.747 32.500 -1.022 0.000 0.767 494 K HN 0.546 nan 8.250 nan 0.000 0.475 495 N N -0.119 118.359 118.700 -0.369 0.000 2.815 495 N HA -0.200 4.542 4.740 0.002 0.000 0.248 495 N C -1.362 174.144 175.510 -0.007 0.000 1.110 495 N CA 0.297 53.252 53.050 -0.159 0.000 0.699 495 N CB -1.296 37.147 38.487 -0.073 0.000 1.040 495 N HN 0.118 nan 8.380 nan 0.000 0.555 496 F N 1.026 120.949 119.950 -0.044 0.000 2.421 496 F HA 0.280 4.808 4.527 0.002 0.000 0.337 496 F C 1.163 176.950 175.800 -0.022 0.000 1.105 496 F CA -1.002 56.974 58.000 -0.039 0.000 1.049 496 F CB 1.246 40.228 39.000 -0.030 0.000 1.139 496 F HN -0.003 nan 8.300 nan 0.000 0.479 497 E N 2.342 122.627 120.200 0.141 0.000 2.360 497 E HA 0.269 4.620 4.350 0.002 0.000 0.269 497 E C -1.303 175.484 176.600 0.311 0.000 1.022 497 E CA -0.352 56.091 56.400 0.072 0.000 0.887 497 E CB 1.088 30.646 29.700 -0.236 0.000 0.990 497 E HN 0.337 nan 8.360 nan 0.000 0.426 498 V N 6.124 126.149 119.914 0.184 0.000 2.448 498 V HA 0.275 4.397 4.120 0.002 0.000 0.295 498 V C 0.147 176.184 176.094 -0.094 0.000 1.025 498 V CA -0.762 61.639 62.300 0.169 0.000 0.859 498 V CB 1.301 33.216 31.823 0.154 0.000 0.988 498 V HN 0.655 nan 8.190 nan 0.000 0.431 499 L N 4.470 125.674 121.223 -0.031 0.000 2.436 499 L HA 0.479 4.821 4.340 0.002 0.000 0.265 499 L C -0.540 176.209 176.870 -0.202 0.000 1.168 499 L CA 0.096 54.808 54.840 -0.214 0.000 0.815 499 L CB 0.572 42.525 42.059 -0.176 0.000 1.109 499 L HN 0.485 nan 8.230 nan 0.000 0.462 500 F N 3.172 123.105 119.950 -0.029 0.000 2.411 500 F HA 0.448 4.976 4.527 0.002 0.000 0.352 500 F C -0.174 175.510 175.800 -0.193 0.000 1.123 500 F CA -0.868 57.099 58.000 -0.055 0.000 1.044 500 F CB 0.946 39.957 39.000 0.018 0.000 1.135 500 F HN 0.125 nan 8.300 nan 0.000 0.461 501 L N 3.708 124.904 121.223 -0.045 0.000 2.366 501 L HA 0.294 4.635 4.340 0.002 0.000 0.266 501 L C 0.599 177.441 176.870 -0.047 0.000 1.010 501 L CA -0.404 54.310 54.840 -0.209 0.000 0.879 501 L CB 1.406 43.153 42.059 -0.521 0.000 1.228 501 L HN 0.710 nan 8.230 nan 0.000 0.439 502 T N -3.451 111.115 114.554 0.020 0.000 3.145 502 T HA 0.206 4.557 4.350 0.002 0.000 0.255 502 T C 0.200 174.910 174.700 0.016 0.000 1.039 502 T CA -0.314 61.795 62.100 0.016 0.000 0.928 502 T CB 0.010 68.895 68.868 0.028 0.000 1.029 502 T HN 0.331 nan 8.240 nan 0.000 0.554 503 D N 1.662 122.074 120.400 0.021 0.000 2.457 503 D HA 0.331 4.973 4.640 0.002 0.000 0.240 503 D C -2.045 174.263 176.300 0.013 0.000 1.041 503 D CA -1.981 52.035 54.000 0.027 0.000 0.861 503 D CB 2.534 43.370 40.800 0.060 0.000 1.394 503 D HN -0.129 nan 8.370 nan 0.000 0.473 504 P HA -0.092 nan 4.420 nan 0.000 0.216 504 P C 1.669 179.055 177.300 0.142 0.000 1.153 504 P CA 1.011 64.138 63.100 0.045 0.000 0.848 504 P CB 0.122 31.862 31.700 0.066 0.000 0.787 505 I N -2.080 118.575 120.570 0.142 0.000 2.264 505 I HA -0.242 3.929 4.170 0.002 0.000 0.248 505 I C 1.748 177.973 176.117 0.180 0.000 1.111 505 I CA 1.697 63.119 61.300 0.205 0.000 1.382 505 I CB -1.342 36.721 38.000 0.104 0.000 1.060 505 I HN -0.153 nan 8.210 nan 0.000 0.418 506 D N 1.297 121.746 120.400 0.082 0.000 2.192 506 D HA -0.305 4.336 4.640 0.002 0.000 0.189 506 D C 2.025 178.260 176.300 -0.110 0.000 1.007 506 D CA 2.276 56.248 54.000 -0.047 0.000 0.859 506 D CB -0.293 40.406 40.800 -0.169 0.000 0.936 506 D HN 0.645 nan 8.370 nan 0.000 0.447 507 E N -0.635 119.518 120.200 -0.077 0.000 2.017 507 E HA -0.203 4.148 4.350 0.002 0.000 0.193 507 E C 2.319 178.962 176.600 0.073 0.000 0.997 507 E CA 0.965 57.341 56.400 -0.040 0.000 0.804 507 E CB -0.249 29.381 29.700 -0.116 0.000 0.757 507 E HN 0.395 nan 8.360 nan 0.000 0.448 508 Y N 0.372 120.771 120.300 0.164 0.000 2.193 508 Y HA -0.286 4.265 4.550 0.002 0.000 0.285 508 Y C 2.326 178.430 175.900 0.340 0.000 1.166 508 Y CA 1.093 59.344 58.100 0.253 0.000 1.181 508 Y CB -0.487 38.041 38.460 0.113 0.000 0.976 508 Y HN 0.210 nan 8.280 nan 0.000 0.520 509 A N -0.041 123.025 122.820 0.411 0.000 1.841 509 A HA -0.140 4.182 4.320 0.002 0.000 0.214 509 A C 1.936 179.712 177.584 0.321 0.000 1.195 509 A CA 1.438 53.693 52.037 0.363 0.000 0.611 509 A CB -1.212 17.992 19.000 0.341 0.000 0.835 509 A HN 0.351 nan 8.150 nan 0.000 0.443 510 F N 1.498 121.436 119.950 -0.020 0.000 2.120 510 F HA -0.198 4.330 4.527 0.002 0.000 0.300 510 F C 2.953 178.734 175.800 -0.033 0.000 1.095 510 F CA 1.860 59.778 58.000 -0.137 0.000 1.249 510 F CB -1.112 37.594 39.000 -0.491 0.000 0.995 510 F HN 0.407 nan 8.300 nan 0.000 0.480 511 T N -3.042 111.631 114.554 0.198 0.000 3.072 511 T HA -0.152 4.199 4.350 0.002 0.000 0.266 511 T C 1.678 176.432 174.700 0.091 0.000 1.127 511 T CA 1.226 63.408 62.100 0.138 0.000 1.107 511 T CB -0.115 68.829 68.868 0.128 0.000 0.910 511 T HN 0.200 nan 8.240 nan 0.000 0.513 512 Q N -0.123 119.733 119.800 0.094 0.000 2.396 512 Q HA 0.414 4.755 4.340 0.002 0.000 0.220 512 Q C 1.953 177.942 176.000 -0.017 0.000 0.900 512 Q CA 0.322 56.139 55.803 0.025 0.000 0.925 512 Q CB -0.342 28.388 28.738 -0.014 0.000 1.065 512 Q HN 0.521 nan 8.270 nan 0.000 0.535 513 L N -0.099 121.106 121.223 -0.029 0.000 2.056 513 L HA -0.165 4.177 4.340 0.002 0.000 0.207 513 L C 0.957 177.774 176.870 -0.088 0.000 1.078 513 L CA 1.711 56.503 54.840 -0.080 0.000 0.749 513 L CB 0.035 41.990 42.059 -0.173 0.000 0.901 513 L HN 0.298 nan 8.230 nan 0.000 0.433 514 K N -0.871 119.475 120.400 -0.090 0.000 4.018 514 K HA -0.253 4.068 4.320 0.002 0.000 0.416 514 K C 0.001 176.550 176.600 -0.086 0.000 0.464 514 K CA 1.926 58.179 56.287 -0.057 0.000 1.816 514 K CB -0.694 31.791 32.500 -0.026 0.000 0.928 514 K HN 0.675 nan 8.250 nan 0.000 0.497 515 E N -1.766 118.370 120.200 -0.106 0.000 2.416 515 E HA 0.441 4.792 4.350 0.002 0.000 0.280 515 E C -0.057 176.522 176.600 -0.034 0.000 1.055 515 E CA -0.746 55.605 56.400 -0.083 0.000 0.825 515 E CB 0.550 30.216 29.700 -0.056 0.000 1.312 515 E HN -0.017 nan 8.360 nan 0.000 0.452 516 F N 0.187 120.032 119.950 -0.177 0.000 2.463 516 F HA 0.370 4.899 4.527 0.003 0.000 0.271 516 F C 1.237 176.981 175.800 -0.093 0.000 0.888 516 F CA 0.702 58.616 58.000 -0.144 0.000 1.149 516 F CB 0.817 39.715 39.000 -0.169 0.000 1.071 516 F HN 0.469 nan 8.300 nan 0.000 0.802 517 E N -0.123 120.118 120.200 0.068 0.000 3.441 517 E HA 0.295 4.646 4.350 0.002 0.000 0.195 517 E C 0.716 177.308 176.600 -0.015 0.000 1.172 517 E CA 0.671 57.058 56.400 -0.023 0.000 1.457 517 E CB -0.728 28.981 29.700 0.016 0.000 1.388 517 E HN 0.204 nan 8.360 nan 0.000 0.551 518 G N 1.363 110.164 108.800 0.002 0.000 2.572 518 G HA2 0.289 4.250 3.960 0.002 0.000 0.261 518 G HA3 0.289 4.250 3.960 0.002 0.000 0.261 518 G C -0.471 174.397 174.900 -0.053 0.000 1.197 518 G CA -0.418 44.660 45.100 -0.036 0.000 0.870 518 G HN -0.070 nan 8.290 nan 0.000 0.548 519 K N 0.222 120.580 120.400 -0.069 0.000 2.436 519 K HA 0.265 4.586 4.320 0.002 0.000 0.275 519 K C 0.641 177.167 176.600 -0.124 0.000 0.999 519 K CA 0.232 56.475 56.287 -0.073 0.000 0.980 519 K CB 0.436 32.911 32.500 -0.042 0.000 0.919 519 K HN 0.569 nan 8.250 nan 0.000 0.484 520 T N 0.790 115.284 114.554 -0.099 0.000 2.806 520 T HA 0.566 4.918 4.350 0.002 0.000 0.290 520 T C -0.223 174.534 174.700 0.095 0.000 0.966 520 T CA -1.099 60.965 62.100 -0.060 0.000 1.060 520 T CB -0.041 68.684 68.868 -0.237 0.000 0.927 520 T HN 0.510 nan 8.240 nan 0.000 0.485 521 L N 0.272 121.513 121.223 0.030 0.000 2.455 521 L HA 0.804 5.146 4.340 0.002 0.000 0.264 521 L C -0.605 175.936 176.870 -0.549 0.000 0.968 521 L CA -1.701 53.066 54.840 -0.121 0.000 0.827 521 L CB 1.716 43.699 42.059 -0.126 0.000 1.317 521 L HN 0.403 nan 8.230 nan 0.000 0.407 522 V N 0.941 120.318 119.914 -0.895 0.000 2.655 522 V HA 0.076 4.197 4.120 0.002 0.000 0.300 522 V C 0.636 176.472 176.094 -0.430 0.000 1.044 522 V CA 0.077 61.818 62.300 -0.931 0.000 1.095 522 V CB 0.610 32.087 31.823 -0.576 0.000 0.952 522 V HN 1.019 nan 8.190 nan 0.000 0.485 523 D N 3.400 123.603 120.400 -0.329 0.000 2.340 523 D HA -0.037 4.605 4.640 0.002 0.000 0.217 523 D C 1.194 177.142 176.300 -0.585 0.000 1.081 523 D CA 0.081 53.920 54.000 -0.268 0.000 0.842 523 D CB 0.049 40.783 40.800 -0.111 0.000 0.934 523 D HN 0.727 nan 8.370 nan 0.000 0.511 524 I N -1.248 118.974 120.570 -0.580 0.000 3.684 524 I HA 0.159 4.331 4.170 0.002 0.000 0.304 524 I C -0.165 175.611 176.117 -0.568 0.000 1.278 524 I CA 0.022 60.830 61.300 -0.820 0.000 1.272 524 I CB -0.172 37.593 38.000 -0.392 0.000 1.029 524 I HN -0.165 nan 8.210 nan 0.000 0.458 525 T N -1.540 112.762 114.554 -0.420 0.000 2.910 525 T HA 0.371 4.722 4.350 0.002 0.000 0.287 525 T C -0.242 174.322 174.700 -0.227 0.000 1.050 525 T CA -0.903 61.036 62.100 -0.269 0.000 1.011 525 T CB 1.656 70.376 68.868 -0.247 0.000 1.195 525 T HN 0.057 nan 8.240 nan 0.000 0.540 526 K N 1.770 122.067 120.400 -0.171 0.000 2.320 526 K HA -0.010 4.311 4.320 0.002 0.000 0.269 526 K C 0.071 176.615 176.600 -0.093 0.000 1.182 526 K CA 0.392 56.611 56.287 -0.115 0.000 1.190 526 K CB -0.348 32.075 32.500 -0.129 0.000 0.850 526 K HN 0.499 nan 8.250 nan 0.000 0.467 527 D N 1.894 122.285 120.400 -0.014 0.000 2.511 527 D HA 0.375 5.017 4.640 0.002 0.000 0.276 527 D C -0.996 175.439 176.300 0.224 0.000 1.220 527 D CA -0.309 53.739 54.000 0.080 0.000 1.077 527 D CB 0.661 41.496 40.800 0.058 0.000 1.126 527 D HN 0.340 nan 8.370 nan 0.000 0.583 528 F N 1.218 121.210 119.950 0.070 0.000 3.572 528 F HA 0.153 4.682 4.527 0.002 0.000 0.375 528 F C -1.790 174.080 175.800 0.116 0.000 1.152 528 F CA -0.560 57.486 58.000 0.077 0.000 1.445 528 F CB 0.635 39.671 39.000 0.059 0.000 1.917 528 F HN 0.050 nan 8.300 nan 0.000 0.797 529 E N 5.940 126.007 120.200 -0.221 0.000 2.176 529 E HA 0.756 5.107 4.350 0.002 0.000 0.267 529 E C -0.367 176.103 176.600 -0.216 0.000 0.893 529 E CA -0.260 56.072 56.400 -0.114 0.000 0.761 529 E CB 1.421 31.177 29.700 0.093 0.000 1.133 529 E HN 0.796 nan 8.360 nan 0.000 0.409 530 L N 2.521 123.650 121.223 -0.157 0.000 0.608 530 L HA -0.312 4.030 4.340 0.002 0.000 0.356 530 L C 0.626 177.415 176.870 -0.135 0.000 1.037 530 L CA 1.278 56.086 54.840 -0.054 0.000 1.223 530 L CB -0.053 42.092 42.059 0.144 0.000 0.050 530 L HN 0.781 nan 8.230 nan 0.000 0.097 531 E N -0.319 119.858 120.200 -0.040 0.000 2.526 531 E HA -0.031 4.321 4.350 0.002 0.000 0.206 531 E C 0.460 177.018 176.600 -0.069 0.000 1.139 531 E CA 0.883 57.257 56.400 -0.044 0.000 0.913 531 E CB -0.442 29.255 29.700 -0.004 0.000 0.868 531 E HN 0.524 nan 8.360 nan 0.000 0.564 532 E N 0.224 120.373 120.200 -0.085 0.000 2.405 532 E HA -0.295 4.057 4.350 0.002 0.000 0.240 532 E C -0.616 175.937 176.600 -0.079 0.000 1.269 532 E CA 1.236 57.581 56.400 -0.091 0.000 0.716 532 E CB -2.464 27.151 29.700 -0.142 0.000 1.228 532 E HN 0.640 nan 8.360 nan 0.000 0.393 533 T N -3.510 111.017 114.554 -0.045 0.000 2.702 533 T HA -0.235 4.117 4.350 0.002 0.000 0.487 533 T C 0.511 175.180 174.700 -0.052 0.000 0.797 533 T CA 0.363 62.436 62.100 -0.045 0.000 2.578 533 T CB -0.914 67.921 68.868 -0.056 0.000 1.695 533 T HN 0.244 nan 8.240 nan 0.000 0.564 534 D N 1.015 121.392 120.400 -0.038 0.000 3.305 534 D HA -0.280 4.362 4.640 0.002 0.000 0.191 534 D C 1.536 177.811 176.300 -0.041 0.000 1.175 534 D CA 2.299 56.279 54.000 -0.034 0.000 0.927 534 D CB -0.059 40.730 40.800 -0.019 0.000 0.871 534 D HN 0.905 nan 8.370 nan 0.000 0.498 535 E N 0.583 120.756 120.200 -0.045 0.000 2.049 535 E HA -0.199 4.153 4.350 0.002 0.000 0.198 535 E C 1.892 178.450 176.600 -0.069 0.000 1.007 535 E CA 1.457 57.828 56.400 -0.048 0.000 0.809 535 E CB 0.030 29.702 29.700 -0.046 0.000 0.749 535 E HN 0.240 nan 8.360 nan 0.000 0.450 536 E N 0.114 120.257 120.200 -0.094 0.000 2.107 536 E HA -0.155 4.196 4.350 0.002 0.000 0.191 536 E C 2.013 178.509 176.600 -0.173 0.000 0.982 536 E CA 0.858 57.166 56.400 -0.153 0.000 0.809 536 E CB -0.314 29.277 29.700 -0.181 0.000 0.756 536 E HN 0.082 nan 8.360 nan 0.000 0.459 537 K N 1.303 121.630 120.400 -0.122 0.000 2.127 537 K HA -0.178 4.144 4.320 0.002 0.000 0.208 537 K C 1.866 178.428 176.600 -0.064 0.000 1.047 537 K CA 1.538 57.773 56.287 -0.087 0.000 0.927 537 K CB -0.414 32.058 32.500 -0.047 0.000 0.716 537 K HN 0.132 nan 8.250 nan 0.000 0.450 538 A N 1.100 123.886 122.820 -0.057 0.000 1.840 538 A HA -0.159 4.162 4.320 0.002 0.000 0.214 538 A C 1.883 179.444 177.584 -0.038 0.000 1.198 538 A CA 1.700 53.716 52.037 -0.035 0.000 0.608 538 A CB -0.639 18.346 19.000 -0.027 0.000 0.839 538 A HN 0.566 nan 8.150 nan 0.000 0.443 539 E N -0.228 119.938 120.200 -0.058 0.000 2.347 539 E HA -0.115 4.236 4.350 0.002 0.000 0.196 539 E C 1.943 178.510 176.600 -0.054 0.000 1.008 539 E CA 0.508 56.882 56.400 -0.043 0.000 0.852 539 E CB -0.268 29.407 29.700 -0.042 0.000 0.783 539 E HN 0.555 nan 8.360 nan 0.000 0.505 540 R N 1.087 121.508 120.500 -0.133 0.000 2.080 540 R HA -0.155 4.187 4.340 0.002 0.000 0.236 540 R C 2.083 178.399 176.300 0.027 0.000 1.137 540 R CA 2.047 58.047 56.100 -0.166 0.000 0.943 540 R CB -0.126 29.977 30.300 -0.329 0.000 0.846 540 R HN 0.128 nan 8.270 nan 0.000 0.431 541 E N 0.611 120.828 120.200 0.029 0.000 2.085 541 E HA -0.212 4.140 4.350 0.002 0.000 0.194 541 E C 1.733 178.378 176.600 0.075 0.000 0.994 541 E CA 1.211 57.650 56.400 0.066 0.000 0.801 541 E CB -0.139 29.591 29.700 0.049 0.000 0.743 541 E HN 0.221 nan 8.360 nan 0.000 0.453 542 K N 0.844 121.278 120.400 0.056 0.000 2.020 542 K HA -0.313 4.009 4.320 0.002 0.000 0.212 542 K C 2.195 178.853 176.600 0.097 0.000 1.050 542 K CA 2.007 58.330 56.287 0.059 0.000 0.929 542 K CB -0.099 32.425 32.500 0.040 0.000 0.714 542 K HN 0.174 nan 8.250 nan 0.000 0.443 543 E N 0.406 120.688 120.200 0.136 0.000 2.016 543 E HA -0.144 4.207 4.350 0.002 0.000 0.190 543 E C 2.141 178.914 176.600 0.289 0.000 0.985 543 E CA 1.353 57.893 56.400 0.233 0.000 0.802 543 E CB -0.118 29.763 29.700 0.301 0.000 0.762 543 E HN 0.381 nan 8.360 nan 0.000 0.448 544 I N 1.031 121.755 120.570 0.257 0.000 2.236 544 I HA -0.323 3.848 4.170 0.002 0.000 0.249 544 I C 2.511 178.747 176.117 0.199 0.000 1.102 544 I CA 1.253 62.693 61.300 0.232 0.000 1.365 544 I CB -0.400 37.715 38.000 0.192 0.000 1.051 544 I HN 0.071 nan 8.210 nan 0.000 0.420 545 K N 1.519 122.008 120.400 0.148 0.000 2.057 545 K HA -0.166 4.156 4.320 0.002 0.000 0.206 545 K C 1.872 178.526 176.600 0.090 0.000 1.050 545 K CA 1.522 57.871 56.287 0.103 0.000 0.935 545 K CB -0.208 32.335 32.500 0.072 0.000 0.715 545 K HN 0.304 nan 8.250 nan 0.000 0.439 546 E N -1.186 119.064 120.200 0.084 0.000 2.171 546 E HA -0.212 4.139 4.350 0.002 0.000 0.197 546 E C 1.464 178.009 176.600 -0.092 0.000 0.997 546 E CA 1.404 57.791 56.400 -0.021 0.000 0.810 546 E CB -0.152 29.507 29.700 -0.068 0.000 0.738 546 E HN 0.413 nan 8.360 nan 0.000 0.467 547 Y N 0.046 120.365 120.300 0.032 0.000 2.523 547 Y HA -0.027 4.525 4.550 0.002 0.000 0.279 547 Y C 2.072 177.986 175.900 0.023 0.000 1.139 547 Y CA 0.380 58.493 58.100 0.022 0.000 1.296 547 Y CB 0.292 38.760 38.460 0.013 0.000 1.045 547 Y HN -0.033 nan 8.280 nan 0.000 0.538 548 E N 0.939 121.226 120.200 0.145 0.000 2.108 548 E HA -0.238 4.114 4.350 0.002 0.000 0.203 548 E C -0.700 175.943 176.600 0.072 0.000 1.022 548 E CA 2.166 58.624 56.400 0.098 0.000 0.823 548 E CB -0.998 28.744 29.700 0.071 0.000 0.744 548 E HN 0.285 nan 8.360 nan 0.000 0.456 549 P HA -0.114 nan 4.420 nan 0.000 0.226 549 P C 1.381 178.706 177.300 0.041 0.000 1.153 549 P CA 0.739 63.857 63.100 0.030 0.000 0.777 549 P CB 0.144 31.847 31.700 0.005 0.000 0.794 550 L N 0.357 121.620 121.223 0.066 0.000 2.034 550 L HA -0.026 4.315 4.340 0.002 0.000 0.203 550 L C 2.259 179.192 176.870 0.106 0.000 1.074 550 L CA 2.293 57.191 54.840 0.098 0.000 0.748 550 L CB -1.808 40.353 42.059 0.170 0.000 0.905 550 L HN -0.120 nan 8.230 nan 0.000 0.439 551 T N 0.445 115.072 114.554 0.122 0.000 2.602 551 T HA -0.360 3.991 4.350 0.002 0.000 0.264 551 T C 1.829 176.576 174.700 0.078 0.000 1.085 551 T CA 2.619 64.778 62.100 0.099 0.000 1.164 551 T CB -0.365 68.558 68.868 0.092 0.000 0.860 551 T HN 0.385 nan 8.240 nan 0.000 0.442 552 K N 0.860 121.297 120.400 0.062 0.000 2.057 552 K HA 0.058 4.380 4.320 0.002 0.000 0.207 552 K C 2.705 179.327 176.600 0.037 0.000 1.049 552 K CA 1.157 57.470 56.287 0.043 0.000 0.931 552 K CB -0.304 32.217 32.500 0.034 0.000 0.714 552 K HN 0.350 nan 8.250 nan 0.000 0.440 553 A N 1.684 124.529 122.820 0.042 0.000 1.877 553 A HA -0.127 4.195 4.320 0.002 0.000 0.216 553 A C 2.167 179.770 177.584 0.033 0.000 1.186 553 A CA 1.241 53.298 52.037 0.033 0.000 0.620 553 A CB -0.708 18.314 19.000 0.036 0.000 0.822 553 A HN 0.148 nan 8.150 nan 0.000 0.443 554 L N -0.823 120.435 121.223 0.059 0.000 2.083 554 L HA -0.200 4.142 4.340 0.002 0.000 0.209 554 L C 2.621 179.500 176.870 0.015 0.000 1.083 554 L CA 1.941 56.820 54.840 0.065 0.000 0.752 554 L CB -0.408 41.743 42.059 0.153 0.000 0.899 554 L HN 0.467 nan 8.230 nan 0.000 0.433 555 K N -0.077 120.338 120.400 0.024 0.000 2.148 555 K HA -0.171 4.150 4.320 0.002 0.000 0.204 555 K C 2.020 178.598 176.600 -0.038 0.000 1.050 555 K CA 0.934 57.214 56.287 -0.011 0.000 0.942 555 K CB 0.160 32.668 32.500 0.014 0.000 0.724 555 K HN 0.102 nan 8.250 nan 0.000 0.446 556 E N 0.620 120.808 120.200 -0.020 0.000 2.150 556 E HA -0.138 4.213 4.350 0.002 0.000 0.193 556 E C 1.850 178.424 176.600 -0.043 0.000 0.985 556 E CA 0.961 57.346 56.400 -0.025 0.000 0.814 556 E CB -0.025 29.669 29.700 -0.009 0.000 0.752 556 E HN 0.451 nan 8.360 nan 0.000 0.466 557 I N 0.166 120.703 120.570 -0.054 0.000 2.235 557 I HA -0.207 3.964 4.170 0.002 0.000 0.241 557 I C 2.286 178.325 176.117 -0.129 0.000 1.085 557 I CA 0.672 61.927 61.300 -0.074 0.000 1.378 557 I CB -0.263 37.700 38.000 -0.062 0.000 1.076 557 I HN 0.009 nan 8.210 nan 0.000 0.415 558 L N 0.500 121.604 121.223 -0.197 0.000 2.275 558 L HA -0.022 4.319 4.340 0.002 0.000 0.215 558 L C 1.854 178.578 176.870 -0.243 0.000 1.119 558 L CA 0.847 55.487 54.840 -0.333 0.000 0.790 558 L CB -1.171 40.575 42.059 -0.522 0.000 0.919 558 L HN 0.565 nan 8.230 nan 0.000 0.443 559 G N 0.572 109.282 108.800 -0.150 0.000 2.602 559 G HA2 -0.443 3.519 3.960 0.002 0.000 0.310 559 G HA3 -0.443 3.519 3.960 0.002 0.000 0.310 559 G C 0.520 175.361 174.900 -0.098 0.000 1.183 559 G CA 0.769 45.809 45.100 -0.100 0.000 0.979 559 G HN 0.308 nan 8.290 nan 0.000 0.545 560 D N 0.817 121.165 120.400 -0.088 0.000 2.366 560 D HA 0.203 4.845 4.640 0.002 0.000 0.205 560 D C 2.576 178.827 176.300 -0.082 0.000 1.022 560 D CA 0.771 54.733 54.000 -0.064 0.000 0.868 560 D CB 0.024 40.804 40.800 -0.032 0.000 0.953 560 D HN 0.585 nan 8.370 nan 0.000 0.514 561 Q N -0.233 119.485 119.800 -0.137 0.000 2.308 561 Q HA -0.070 4.271 4.340 0.002 0.000 0.209 561 Q C 0.184 176.099 176.000 -0.141 0.000 0.985 561 Q CA 0.691 56.406 55.803 -0.148 0.000 0.881 561 Q CB 0.424 29.003 28.738 -0.266 0.000 0.917 561 Q HN 0.145 nan 8.270 nan 0.000 0.443 562 V N -0.429 119.381 119.914 -0.173 0.000 2.960 562 V HA 0.080 4.201 4.120 0.002 0.000 0.315 562 V C 0.672 176.746 176.094 -0.033 0.000 1.087 562 V CA -0.512 61.731 62.300 -0.095 0.000 0.982 562 V CB 1.938 33.674 31.823 -0.146 0.000 1.039 562 V HN -0.034 nan 8.190 nan 0.000 0.437 563 E N 1.836 122.044 120.200 0.014 0.000 2.060 563 E HA 0.062 4.414 4.350 0.002 0.000 0.189 563 E C 0.407 177.027 176.600 0.033 0.000 0.974 563 E CA 0.944 57.359 56.400 0.026 0.000 0.808 563 E CB 0.317 30.043 29.700 0.043 0.000 0.768 563 E HN 0.648 nan 8.360 nan 0.000 0.453 564 K N -0.951 119.482 120.400 0.056 0.000 2.578 564 K HA 0.253 4.575 4.320 0.002 0.000 0.269 564 K C -1.483 175.188 176.600 0.118 0.000 0.941 564 K CA -0.715 55.613 56.287 0.068 0.000 0.847 564 K CB 1.199 33.734 32.500 0.058 0.000 1.397 564 K HN -0.094 nan 8.250 nan 0.000 0.422 565 V N 1.889 121.877 119.914 0.122 0.000 2.439 565 V HA 0.521 4.643 4.120 0.002 0.000 0.282 565 V C 0.280 176.423 176.094 0.082 0.000 1.039 565 V CA -0.571 61.826 62.300 0.163 0.000 0.913 565 V CB 1.001 32.942 31.823 0.196 0.000 0.983 565 V HN 0.652 nan 8.190 nan 0.000 0.460 566 V N 3.023 122.956 119.914 0.032 0.000 3.160 566 V HA 0.762 4.883 4.120 0.002 0.000 0.310 566 V C -0.690 175.351 176.094 -0.089 0.000 1.181 566 V CA -0.823 61.475 62.300 -0.002 0.000 1.047 566 V CB 2.210 34.047 31.823 0.024 0.000 1.068 566 V HN 0.431 nan 8.190 nan 0.000 0.441 567 V N 1.953 121.808 119.914 -0.099 0.000 2.439 567 V HA 0.667 4.789 4.120 0.002 0.000 0.282 567 V C 0.312 176.264 176.094 -0.237 0.000 1.039 567 V CA 0.236 62.394 62.300 -0.236 0.000 0.913 567 V CB 1.378 33.059 31.823 -0.236 0.000 0.983 567 V HN 1.085 nan 8.190 nan 0.000 0.460 568 S N 2.704 118.189 115.700 -0.360 0.000 2.521 568 S HA 0.590 5.062 4.470 0.002 0.000 0.295 568 S C -0.270 174.063 174.600 -0.445 0.000 1.098 568 S CA -0.437 57.609 58.200 -0.257 0.000 0.999 568 S CB 0.958 64.085 63.200 -0.122 0.000 1.034 568 S HN 0.587 nan 8.310 nan 0.000 0.483 569 Y N 2.182 122.456 120.300 -0.043 0.000 2.449 569 Y HA 0.327 4.878 4.550 0.002 0.000 0.254 569 Y C 1.629 177.504 175.900 -0.043 0.000 1.140 569 Y CA -0.028 58.042 58.100 -0.050 0.000 1.272 569 Y CB 0.304 38.736 38.460 -0.046 0.000 1.114 569 Y HN 0.529 nan 8.280 nan 0.000 0.525 570 K N 0.487 120.929 120.400 0.070 0.000 2.522 570 K HA 0.106 4.427 4.320 0.002 0.000 0.194 570 K C -0.611 176.014 176.600 0.041 0.000 1.026 570 K CA 0.134 56.452 56.287 0.050 0.000 1.119 570 K CB 0.183 32.720 32.500 0.062 0.000 0.856 570 K HN 0.022 nan 8.250 nan 0.000 0.513 571 L N 1.312 122.525 121.223 -0.018 0.000 2.406 571 L HA 0.378 4.719 4.340 0.002 0.000 0.270 571 L C -1.357 175.463 176.870 -0.083 0.000 0.982 571 L CA -0.670 54.135 54.840 -0.059 0.000 0.843 571 L CB 1.033 43.031 42.059 -0.102 0.000 1.225 571 L HN -0.072 nan 8.230 nan 0.000 0.412 572 L N 4.444 125.624 121.223 -0.072 0.000 2.331 572 L HA 0.485 4.827 4.340 0.002 0.000 0.275 572 L C 0.105 176.929 176.870 -0.076 0.000 1.022 572 L CA -0.974 53.827 54.840 -0.064 0.000 0.812 572 L CB 1.517 43.549 42.059 -0.045 0.000 1.257 572 L HN 0.834 nan 8.230 nan 0.000 0.435 573 D N 0.494 120.855 120.400 -0.066 0.000 2.713 573 D HA -0.223 4.418 4.640 0.002 0.000 0.231 573 D C -0.414 175.842 176.300 -0.074 0.000 1.173 573 D CA 0.867 54.830 54.000 -0.061 0.000 0.628 573 D CB -0.801 39.971 40.800 -0.047 0.000 1.033 573 D HN 0.693 nan 8.370 nan 0.000 0.419 574 A N -0.800 121.964 122.820 -0.093 0.000 2.488 574 A HA 0.594 4.915 4.320 0.002 0.000 0.295 574 A C -2.218 175.300 177.584 -0.111 0.000 1.045 574 A CA -1.254 50.723 52.037 -0.101 0.000 0.703 574 A CB 1.901 20.821 19.000 -0.133 0.000 1.271 574 A HN -0.082 nan 8.150 nan 0.000 0.400 575 P HA -0.032 nan 4.420 nan 0.000 0.213 575 P C 0.641 177.847 177.300 -0.157 0.000 1.170 575 P CA 2.533 65.578 63.100 -0.092 0.000 0.902 575 P CB 0.325 32.003 31.700 -0.037 0.000 0.789 576 A N -2.381 120.344 122.820 -0.158 0.000 2.569 576 A HA 0.811 5.132 4.320 0.002 0.000 0.290 576 A C -1.311 176.159 177.584 -0.190 0.000 1.136 576 A CA -0.025 51.845 52.037 -0.278 0.000 0.710 576 A CB 1.476 20.274 19.000 -0.337 0.000 1.303 576 A HN 0.207 nan 8.150 nan 0.000 0.413 577 A N -0.522 122.176 122.820 -0.203 0.000 2.564 577 A HA 0.757 5.078 4.320 0.002 0.000 0.291 577 A C -1.767 175.895 177.584 0.130 0.000 1.102 577 A CA -0.348 51.666 52.037 -0.037 0.000 0.660 577 A CB 0.518 19.451 19.000 -0.112 0.000 1.283 577 A HN 0.956 nan 8.150 nan 0.000 0.430 578 I N 0.805 121.539 120.570 0.273 0.000 2.466 578 I HA 0.454 4.625 4.170 0.002 0.000 0.289 578 I C -0.270 176.079 176.117 0.387 0.000 1.026 578 I CA -0.356 61.136 61.300 0.320 0.000 1.078 578 I CB 1.944 40.077 38.000 0.221 0.000 1.249 578 I HN 0.575 nan 8.210 nan 0.000 0.429 579 R N 3.943 124.589 120.500 0.243 0.000 2.437 579 R HA 0.441 4.782 4.340 0.002 0.000 0.310 579 R C -0.392 175.971 176.300 0.104 0.000 0.955 579 R CA -0.700 55.465 56.100 0.108 0.000 0.851 579 R CB 2.098 32.400 30.300 0.004 0.000 1.161 579 R HN 0.643 nan 8.270 nan 0.000 0.446 580 T N -0.524 114.092 114.554 0.103 0.000 2.898 580 T HA 0.234 4.586 4.350 0.002 0.000 0.301 580 T C 0.959 175.662 174.700 0.006 0.000 1.049 580 T CA -0.707 61.454 62.100 0.102 0.000 1.095 580 T CB 1.174 70.118 68.868 0.127 0.000 0.976 580 T HN 0.620 nan 8.240 nan 0.000 0.539 581 G N 1.764 110.569 108.800 0.009 0.000 2.432 581 G HA2 0.371 4.333 3.960 0.002 0.000 0.239 581 G HA3 0.371 4.333 3.960 0.002 0.000 0.239 581 G C 0.180 174.988 174.900 -0.153 0.000 1.291 581 G CA -0.858 44.213 45.100 -0.048 0.000 0.863 581 G HN 0.997 nan 8.290 nan 0.000 0.560 582 Q N 0.254 119.858 119.800 -0.327 0.000 2.454 582 Q HA 0.381 4.723 4.340 0.002 0.000 0.247 582 Q C -0.425 175.156 176.000 -0.698 0.000 1.028 582 Q CA -0.420 54.999 55.803 -0.640 0.000 0.910 582 Q CB 0.248 28.384 28.738 -1.003 0.000 1.276 582 Q HN 0.728 nan 8.270 nan 0.000 0.489 583 F N -1.373 118.517 119.950 -0.100 0.000 3.071 583 F HA -0.142 4.386 4.527 0.002 0.000 0.295 583 F C 0.438 176.109 175.800 -0.215 0.000 0.919 583 F CA 0.413 58.324 58.000 -0.148 0.000 1.050 583 F CB -2.020 36.914 39.000 -0.109 0.000 1.040 583 F HN 0.912 nan 8.300 nan 0.000 0.692 584 G N -1.074 107.623 108.800 -0.172 0.000 2.655 584 G HA2 0.386 4.347 3.960 0.002 0.000 0.296 584 G HA3 0.386 4.347 3.960 0.002 0.000 0.296 584 G C -0.985 173.816 174.900 -0.164 0.000 1.485 584 G CA -1.080 43.891 45.100 -0.214 0.000 0.869 584 G HN 0.180 nan 8.290 nan 0.000 0.540 585 W N 2.601 123.919 121.300 0.030 0.000 2.347 585 W HA 0.311 4.972 4.660 0.002 0.000 0.333 585 W C 1.396 177.899 176.519 -0.028 0.000 1.383 585 W CA 0.171 57.511 57.345 -0.009 0.000 1.283 585 W CB 0.783 30.241 29.460 -0.005 0.000 1.253 585 W HN 0.700 nan 8.180 nan 0.000 0.563 586 S N 1.924 117.712 115.700 0.145 0.000 2.572 586 S HA 0.203 4.674 4.470 0.002 0.000 0.267 586 S C 1.276 175.862 174.600 -0.024 0.000 1.361 586 S CA 0.071 58.284 58.200 0.022 0.000 1.009 586 S CB 1.135 64.322 63.200 -0.022 0.000 0.888 586 S HN 0.553 nan 8.310 nan 0.000 0.553 587 A N 2.165 124.908 122.820 -0.128 0.000 1.903 587 A HA -0.240 4.081 4.320 0.002 0.000 0.219 587 A C 2.119 179.485 177.584 -0.363 0.000 1.191 587 A CA 2.424 54.214 52.037 -0.413 0.000 0.638 587 A CB -1.831 16.824 19.000 -0.575 0.000 0.823 587 A HN 1.007 nan 8.150 nan 0.000 0.451 588 N N -1.281 117.286 118.700 -0.222 0.000 2.137 588 N HA -0.200 4.542 4.740 0.002 0.000 0.190 588 N C 1.583 177.022 175.510 -0.118 0.000 1.017 588 N CA 2.185 55.139 53.050 -0.159 0.000 0.859 588 N CB -0.293 38.132 38.487 -0.104 0.000 1.002 588 N HN 0.415 nan 8.380 nan 0.000 0.428 589 M N 0.567 120.119 119.600 -0.080 0.000 2.156 589 M HA 0.017 4.498 4.480 0.002 0.000 0.264 589 M C 1.785 178.050 176.300 -0.058 0.000 1.067 589 M CA 1.362 56.625 55.300 -0.061 0.000 1.131 589 M CB -0.235 32.364 32.600 -0.003 0.000 1.368 589 M HN 0.167 nan 8.290 nan 0.000 0.416 590 E N -0.399 119.779 120.200 -0.037 0.000 2.038 590 E HA -0.305 4.046 4.350 0.002 0.000 0.195 590 E C 2.062 178.635 176.600 -0.046 0.000 1.000 590 E CA 1.614 58.008 56.400 -0.009 0.000 0.803 590 E CB -0.453 29.282 29.700 0.059 0.000 0.750 590 E HN 0.493 nan 8.360 nan 0.000 0.448 591 R N 0.834 121.266 120.500 -0.113 0.000 2.228 591 R HA -0.242 4.099 4.340 0.002 0.000 0.264 591 R C 1.992 178.256 176.300 -0.059 0.000 1.179 591 R CA 1.826 57.865 56.100 -0.102 0.000 0.998 591 R CB -0.307 29.901 30.300 -0.153 0.000 0.885 591 R HN 0.222 nan 8.270 nan 0.000 0.466 592 I N -0.330 120.206 120.570 -0.056 0.000 2.512 592 I HA -0.125 4.046 4.170 0.002 0.000 0.247 592 I C 2.347 178.447 176.117 -0.030 0.000 1.094 592 I CA 0.522 61.797 61.300 -0.042 0.000 1.427 592 I CB -0.157 37.815 38.000 -0.046 0.000 1.149 592 I HN 0.110 nan 8.210 nan 0.000 0.438 593 M N 1.225 120.802 119.600 -0.037 0.000 2.195 593 M HA -0.243 4.238 4.480 0.002 0.000 0.260 593 M C 2.227 178.545 176.300 0.030 0.000 1.066 593 M CA 1.972 57.262 55.300 -0.018 0.000 1.089 593 M CB -0.663 31.916 32.600 -0.034 0.000 1.377 593 M HN 0.232 nan 8.290 nan 0.000 0.411 594 K N 0.775 121.186 120.400 0.019 0.000 2.211 594 K HA 0.152 4.474 4.320 0.002 0.000 0.201 594 K C 1.935 178.555 176.600 0.034 0.000 1.052 594 K CA 1.010 57.317 56.287 0.033 0.000 0.973 594 K CB -0.177 32.313 32.500 -0.017 0.000 0.766 594 K HN 0.136 nan 8.250 nan 0.000 0.466 595 A N 1.001 123.828 122.820 0.011 0.000 2.067 595 A HA -0.108 4.213 4.320 0.002 0.000 0.219 595 A C 2.099 179.693 177.584 0.017 0.000 1.158 595 A CA 0.993 53.035 52.037 0.008 0.000 0.661 595 A CB -0.411 18.585 19.000 -0.006 0.000 0.801 595 A HN 0.355 nan 8.150 nan 0.000 0.452 596 Q N -0.443 119.370 119.800 0.021 0.000 2.049 596 Q HA -0.061 4.280 4.340 0.002 0.000 0.198 596 Q C 2.439 178.461 176.000 0.036 0.000 0.971 596 Q CA 1.635 57.451 55.803 0.021 0.000 0.833 596 Q CB -0.623 28.123 28.738 0.014 0.000 0.896 596 Q HN 0.608 nan 8.270 nan 0.000 0.434 597 A N 0.544 123.405 122.820 0.068 0.000 2.024 597 A HA -0.112 4.210 4.320 0.002 0.000 0.220 597 A C 1.754 179.377 177.584 0.065 0.000 1.164 597 A CA 0.896 52.983 52.037 0.083 0.000 0.643 597 A CB -0.537 18.571 19.000 0.180 0.000 0.806 597 A HN 0.353 nan 8.150 nan 0.000 0.451 598 L N -1.385 119.873 121.223 0.058 0.000 2.715 598 L HA 0.177 4.518 4.340 0.002 0.000 0.238 598 L C 1.687 178.572 176.870 0.025 0.000 1.212 598 L CA 0.054 54.918 54.840 0.041 0.000 1.017 598 L CB -0.244 41.837 42.059 0.036 0.000 1.269 598 L HN 0.362 nan 8.230 nan 0.000 0.452 599 R N -2.220 118.293 120.500 0.022 0.000 3.578 599 R HA 0.123 4.464 4.340 0.002 0.000 0.131 599 R C -0.232 176.075 176.300 0.011 0.000 0.722 599 R CA -0.580 55.528 56.100 0.013 0.000 1.328 599 R CB 0.270 30.576 30.300 0.009 0.000 1.650 599 R HN 0.028 nan 8.270 nan 0.000 0.485 600 D N 1.963 122.369 120.400 0.011 0.000 2.389 600 D HA 0.013 4.654 4.640 0.002 0.000 0.263 600 D C -0.422 175.882 176.300 0.007 0.000 1.255 600 D CA 0.693 54.697 54.000 0.006 0.000 0.914 600 D CB 1.151 41.953 40.800 0.004 0.000 1.116 600 D HN -0.013 nan 8.370 nan 0.000 0.502 601 S N 1.643 117.345 115.700 0.004 0.000 3.513 601 S HA 0.195 4.667 4.470 0.002 0.000 0.209 601 S C 0.906 175.505 174.600 -0.002 0.000 1.446 601 S CA -0.134 58.068 58.200 0.004 0.000 1.150 601 S CB -0.102 63.101 63.200 0.004 0.000 1.266 601 S HN 0.474 nan 8.310 nan 0.000 0.502 602 S N 1.511 117.208 115.700 -0.006 0.000 4.026 602 S HA 0.203 4.675 4.470 0.002 0.000 0.198 602 S C 0.227 174.811 174.600 -0.026 0.000 1.069 602 S CA -0.353 57.839 58.200 -0.014 0.000 1.200 602 S CB -0.588 62.605 63.200 -0.013 0.000 1.385 602 S HN 0.547 nan 8.310 nan 0.000 0.449 603 M N 3.063 122.646 119.600 -0.027 0.000 2.249 603 M HA 0.305 4.786 4.480 0.002 0.000 0.340 603 M C -0.226 176.035 176.300 -0.065 0.000 1.166 603 M CA 1.344 56.614 55.300 -0.049 0.000 1.115 603 M CB 0.847 33.427 32.600 -0.033 0.000 1.606 603 M HN 0.526 nan 8.290 nan 0.000 0.448 604 S N 1.136 116.744 115.700 -0.153 0.000 3.051 604 S HA 0.093 4.564 4.470 0.002 0.000 0.250 604 S C -0.035 174.112 174.600 -0.755 0.000 0.906 604 S CA -0.585 57.445 58.200 -0.284 0.000 1.234 604 S CB -0.030 63.069 63.200 -0.168 0.000 1.175 604 S HN 0.731 nan 8.310 nan 0.000 0.635 605 S N 1.559 116.973 115.700 -0.477 0.000 2.565 605 S HA 0.576 5.047 4.470 0.002 0.000 0.276 605 S C -1.008 173.360 174.600 -0.387 0.000 1.326 605 S CA -0.215 57.719 58.200 -0.443 0.000 1.045 605 S CB 0.131 63.226 63.200 -0.174 0.000 0.918 605 S HN 0.442 nan 8.310 nan 0.000 0.505 606 Y N 3.863 124.180 120.300 0.028 0.000 2.332 606 Y HA 0.417 4.968 4.550 0.002 0.000 0.326 606 Y C 0.230 176.163 175.900 0.055 0.000 0.978 606 Y CA -1.158 56.965 58.100 0.039 0.000 1.205 606 Y CB 1.265 39.754 38.460 0.049 0.000 1.131 606 Y HN 0.448 nan 8.280 nan 0.000 0.462 607 M N 4.898 124.614 119.600 0.193 0.000 2.077 607 M HA 0.290 4.772 4.480 0.002 0.000 0.348 607 M C -0.132 176.296 176.300 0.213 0.000 1.252 607 M CA 0.216 55.629 55.300 0.188 0.000 1.096 607 M CB -0.056 32.619 32.600 0.125 0.000 1.568 607 M HN 0.849 nan 8.290 nan 0.000 0.456 608 S N 3.471 119.323 115.700 0.252 0.000 4.286 608 S HA 0.792 5.263 4.470 0.002 0.000 0.205 608 S C -0.122 174.649 174.600 0.285 0.000 1.133 608 S CA -0.231 58.116 58.200 0.244 0.000 1.710 608 S CB 1.284 64.573 63.200 0.149 0.000 1.150 608 S HN 0.720 nan 8.310 nan 0.000 0.773 609 S N -0.705 115.118 115.700 0.205 0.000 2.597 609 S HA 0.458 4.930 4.470 0.002 0.000 0.274 609 S C -2.304 172.373 174.600 0.128 0.000 1.132 609 S CA -0.796 57.506 58.200 0.170 0.000 0.835 609 S CB 1.119 64.425 63.200 0.178 0.000 1.092 609 S HN 0.645 nan 8.310 nan 0.000 0.457 610 K N 1.502 121.962 120.400 0.100 0.000 2.218 610 K HA 0.501 4.822 4.320 0.002 0.000 0.276 610 K C -0.962 175.683 176.600 0.075 0.000 1.022 610 K CA -0.579 55.753 56.287 0.075 0.000 0.946 610 K CB 0.754 33.294 32.500 0.067 0.000 1.000 610 K HN 0.263 nan 8.250 nan 0.000 0.468 611 K N 1.018 121.453 120.400 0.058 0.000 2.206 611 K HA 0.305 4.627 4.320 0.002 0.000 0.264 611 K C -1.124 175.538 176.600 0.103 0.000 0.967 611 K CA -0.280 56.047 56.287 0.067 0.000 0.844 611 K CB 1.940 34.442 32.500 0.004 0.000 1.099 611 K HN 0.395 nan 8.250 nan 0.000 0.441 612 T N 3.246 117.881 114.554 0.135 0.000 2.791 612 T HA 0.307 4.658 4.350 0.002 0.000 0.288 612 T C -1.247 173.598 174.700 0.241 0.000 0.999 612 T CA -0.481 61.712 62.100 0.154 0.000 0.952 612 T CB 0.112 69.040 68.868 0.100 0.000 0.938 612 T HN 0.274 nan 8.240 nan 0.000 0.444 613 F N 3.961 123.962 119.950 0.084 0.000 2.413 613 F HA 0.343 4.872 4.527 0.002 0.000 0.359 613 F C 0.492 176.331 175.800 0.065 0.000 1.122 613 F CA -1.236 56.827 58.000 0.106 0.000 1.160 613 F CB 0.257 39.334 39.000 0.127 0.000 1.146 613 F HN 0.496 nan 8.300 nan 0.000 0.514 614 E N 5.592 125.620 120.200 -0.288 0.000 2.216 614 E HA 0.360 4.711 4.350 0.002 0.000 0.279 614 E C -1.050 175.248 176.600 -0.503 0.000 0.997 614 E CA -0.869 55.357 56.400 -0.291 0.000 0.817 614 E CB 2.193 31.824 29.700 -0.114 0.000 1.096 614 E HN 0.385 nan 8.360 nan 0.000 0.393 615 I N 1.802 122.131 120.570 -0.401 0.000 2.433 615 I HA 0.081 4.252 4.170 0.002 0.000 0.292 615 I C -0.305 175.585 176.117 -0.379 0.000 1.001 615 I CA -0.201 60.862 61.300 -0.394 0.000 1.119 615 I CB 1.916 39.721 38.000 -0.325 0.000 1.289 615 I HN 0.289 nan 8.210 nan 0.000 0.438 616 S N 7.952 123.454 115.700 -0.330 0.000 2.420 616 S HA 0.507 4.978 4.470 0.002 0.000 0.313 616 S C -1.984 172.420 174.600 -0.327 0.000 1.079 616 S CA -1.368 56.629 58.200 -0.339 0.000 1.104 616 S CB 0.972 64.030 63.200 -0.237 0.000 0.969 616 S HN 0.370 nan 8.310 nan 0.000 0.471 617 P HA 0.003 nan 4.420 nan 0.000 0.223 617 P C 1.132 178.363 177.300 -0.115 0.000 1.151 617 P CA 0.621 63.498 63.100 -0.372 0.000 0.787 617 P CB 0.192 31.608 31.700 -0.473 0.000 0.788 618 K N -0.426 119.906 120.400 -0.113 0.000 2.283 618 K HA 0.065 4.386 4.320 0.002 0.000 0.202 618 K C 0.695 177.274 176.600 -0.035 0.000 1.048 618 K CA 0.682 56.946 56.287 -0.040 0.000 0.948 618 K CB -0.706 31.774 32.500 -0.033 0.000 0.742 618 K HN 0.104 nan 8.250 nan 0.000 0.458 619 S N 2.419 118.082 115.700 -0.062 0.000 2.474 619 S HA 0.104 4.575 4.470 0.002 0.000 0.276 619 S C -1.542 173.050 174.600 -0.014 0.000 1.227 619 S CA -1.277 56.898 58.200 -0.043 0.000 1.050 619 S CB 1.348 64.511 63.200 -0.063 0.000 0.939 619 S HN 0.037 nan 8.310 nan 0.000 0.490 620 P HA -0.138 nan 4.420 nan 0.000 0.218 620 P C 1.171 178.485 177.300 0.022 0.000 1.148 620 P CA 1.063 64.173 63.100 0.016 0.000 0.822 620 P CB -0.076 31.631 31.700 0.010 0.000 0.784 621 I N -0.935 119.643 120.570 0.013 0.000 2.194 621 I HA -0.251 3.921 4.170 0.002 0.000 0.246 621 I C 2.396 178.534 176.117 0.034 0.000 1.093 621 I CA 1.589 62.901 61.300 0.020 0.000 1.355 621 I CB -1.122 36.886 38.000 0.013 0.000 1.046 621 I HN -0.148 nan 8.210 nan 0.000 0.413 622 I N 0.318 120.904 120.570 0.027 0.000 2.193 622 I HA -0.210 3.961 4.170 0.002 0.000 0.240 622 I C 2.370 178.565 176.117 0.131 0.000 1.084 622 I CA 1.459 62.792 61.300 0.056 0.000 1.365 622 I CB -0.624 37.363 38.000 -0.021 0.000 1.064 622 I HN 0.079 nan 8.210 nan 0.000 0.410 623 K N 0.026 120.504 120.400 0.130 0.000 2.107 623 K HA -0.318 4.004 4.320 0.002 0.000 0.211 623 K C 2.095 178.743 176.600 0.080 0.000 1.049 623 K CA 2.035 58.406 56.287 0.140 0.000 0.927 623 K CB -0.273 32.283 32.500 0.094 0.000 0.714 623 K HN 0.234 nan 8.250 nan 0.000 0.452 624 E N 1.304 121.540 120.200 0.060 0.000 2.047 624 E HA -0.106 4.245 4.350 0.002 0.000 0.191 624 E C 1.846 178.471 176.600 0.042 0.000 0.987 624 E CA 1.099 57.523 56.400 0.040 0.000 0.799 624 E CB -0.229 29.490 29.700 0.032 0.000 0.752 624 E HN 0.235 nan 8.360 nan 0.000 0.449 625 L N 0.009 121.268 121.223 0.060 0.000 2.083 625 L HA -0.188 4.153 4.340 0.002 0.000 0.209 625 L C 2.825 179.729 176.870 0.056 0.000 1.083 625 L CA 1.936 56.813 54.840 0.062 0.000 0.752 625 L CB -0.748 41.361 42.059 0.082 0.000 0.899 625 L HN 0.233 nan 8.230 nan 0.000 0.433 626 K N 0.111 120.551 120.400 0.067 0.000 2.032 626 K HA -0.215 4.106 4.320 0.002 0.000 0.209 626 K C 2.061 178.645 176.600 -0.028 0.000 1.048 626 K CA 1.527 57.814 56.287 -0.000 0.000 0.927 626 K CB -0.641 31.798 32.500 -0.102 0.000 0.712 626 K HN 0.165 nan 8.250 nan 0.000 0.441 627 K N 0.318 120.709 120.400 -0.013 0.000 2.032 627 K HA -0.100 4.221 4.320 0.002 0.000 0.209 627 K C 2.284 178.878 176.600 -0.009 0.000 1.048 627 K CA 1.588 57.865 56.287 -0.016 0.000 0.927 627 K CB -0.262 32.235 32.500 -0.005 0.000 0.712 627 K HN 0.487 nan 8.250 nan 0.000 0.441 628 R N 0.490 120.992 120.500 0.003 0.000 2.115 628 R HA -0.026 4.316 4.340 0.002 0.000 0.230 628 R C 2.378 178.680 176.300 0.003 0.000 1.111 628 R CA 0.760 56.863 56.100 0.005 0.000 0.976 628 R CB -0.425 29.883 30.300 0.013 0.000 0.870 628 R HN -0.024 nan 8.270 nan 0.000 0.445 629 V N 1.693 121.609 119.914 0.004 0.000 2.323 629 V HA -0.172 3.949 4.120 0.002 0.000 0.244 629 V C 1.122 177.210 176.094 -0.010 0.000 1.041 629 V CA 1.704 64.005 62.300 0.002 0.000 1.025 629 V CB -0.305 31.524 31.823 0.010 0.000 0.656 629 V HN 0.212 nan 8.190 nan 0.000 0.451 630 D N 0.361 120.747 120.400 -0.023 0.000 2.379 630 D HA -0.033 4.609 4.640 0.002 0.000 0.243 630 D C 0.812 177.100 176.300 -0.020 0.000 1.088 630 D CA 0.570 54.552 54.000 -0.030 0.000 0.925 630 D CB -0.060 40.709 40.800 -0.050 0.000 0.888 630 D HN 0.584 nan 8.370 nan 0.000 0.529 631 E N -1.103 119.089 120.200 -0.012 0.000 3.843 631 E HA 0.288 4.640 4.350 0.002 0.000 0.189 631 E C 0.901 177.498 176.600 -0.004 0.000 1.013 631 E CA -0.264 56.131 56.400 -0.008 0.000 1.395 631 E CB 0.931 30.627 29.700 -0.007 0.000 1.136 631 E HN 0.090 nan 8.360 nan 0.000 0.444 632 G N 0.671 109.469 108.800 -0.004 0.000 2.270 632 G HA2 -0.382 3.580 3.960 0.002 0.000 0.268 632 G HA3 -0.382 3.580 3.960 0.002 0.000 0.268 632 G C 0.986 175.887 174.900 0.001 0.000 0.982 632 G CA 0.267 45.366 45.100 -0.002 0.000 0.628 632 G HN 0.521 nan 8.290 nan 0.000 0.544 633 G N 0.303 109.104 108.800 0.002 0.000 3.337 633 G HA2 0.479 4.441 3.960 0.002 0.000 0.226 633 G HA3 0.479 4.441 3.960 0.002 0.000 0.226 633 G C 1.351 176.255 174.900 0.008 0.000 1.295 633 G CA 1.222 46.325 45.100 0.005 0.000 1.427 633 G HN 1.420 nan 8.290 nan 0.000 0.535 634 A N -0.175 122.649 122.820 0.007 0.000 2.067 634 A HA 0.060 4.381 4.320 0.002 0.000 0.219 634 A C 1.703 179.292 177.584 0.008 0.000 1.158 634 A CA 0.887 52.929 52.037 0.009 0.000 0.661 634 A CB 0.102 19.106 19.000 0.007 0.000 0.801 634 A HN 0.465 nan 8.150 nan 0.000 0.452 635 Q N 0.326 120.129 119.800 0.005 0.000 2.227 635 Q HA 0.148 4.490 4.340 0.002 0.000 0.332 635 Q C -1.542 174.459 176.000 0.003 0.000 0.878 635 Q CA -0.444 55.360 55.803 0.003 0.000 1.120 635 Q CB 0.859 29.597 28.738 0.001 0.000 1.315 635 Q HN 0.343 nan 8.270 nan 0.000 0.414 636 D N 1.037 121.440 120.400 0.005 0.000 2.351 636 D HA 0.020 4.661 4.640 0.002 0.000 0.251 636 D C 0.812 177.114 176.300 0.005 0.000 1.137 636 D CA 0.108 54.111 54.000 0.005 0.000 0.879 636 D CB 1.325 42.129 40.800 0.007 0.000 1.181 636 D HN 0.106 nan 8.370 nan 0.000 0.448 637 K N 0.637 121.039 120.400 0.002 0.000 2.113 637 K HA -0.214 4.107 4.320 0.002 0.000 0.208 637 K C 1.880 178.482 176.600 0.003 0.000 1.047 637 K CA 1.442 57.730 56.287 0.001 0.000 0.928 637 K CB -0.192 32.307 32.500 -0.000 0.000 0.716 637 K HN 0.402 nan 8.250 nan 0.000 0.446 638 T N 0.297 114.853 114.554 0.004 0.000 2.737 638 T HA -0.100 4.252 4.350 0.002 0.000 0.265 638 T C 1.944 176.652 174.700 0.013 0.000 1.038 638 T CA 1.388 63.492 62.100 0.007 0.000 1.144 638 T CB -0.220 68.652 68.868 0.006 0.000 0.866 638 T HN 0.030 nan 8.240 nan 0.000 0.434 639 V N 1.078 121.001 119.914 0.015 0.000 2.548 639 V HA 0.029 4.151 4.120 0.002 0.000 0.249 639 V C 2.653 178.761 176.094 0.025 0.000 1.055 639 V CA 1.793 64.107 62.300 0.024 0.000 1.065 639 V CB -0.690 31.146 31.823 0.023 0.000 0.681 639 V HN 0.486 nan 8.190 nan 0.000 0.462 640 K N 0.513 120.921 120.400 0.015 0.000 2.002 640 K HA -0.223 4.098 4.320 0.002 0.000 0.209 640 K C 1.840 178.449 176.600 0.014 0.000 1.048 640 K CA 2.091 58.383 56.287 0.009 0.000 0.930 640 K CB -0.214 32.286 32.500 0.001 0.000 0.714 640 K HN 0.406 nan 8.250 nan 0.000 0.438 641 D N 0.474 120.882 120.400 0.015 0.000 2.144 641 D HA -0.148 4.494 4.640 0.002 0.000 0.199 641 D C 1.745 178.063 176.300 0.031 0.000 0.984 641 D CA 0.705 54.715 54.000 0.017 0.000 0.834 641 D CB -0.006 40.797 40.800 0.005 0.000 0.955 641 D HN 0.086 nan 8.370 nan 0.000 0.465 642 L N 0.369 121.613 121.223 0.036 0.000 2.005 642 L HA -0.123 4.218 4.340 0.002 0.000 0.207 642 L C 2.246 179.168 176.870 0.087 0.000 1.072 642 L CA 1.508 56.381 54.840 0.054 0.000 0.744 642 L CB -0.834 41.255 42.059 0.050 0.000 0.895 642 L HN 0.015 nan 8.230 nan 0.000 0.433 643 T N -0.413 114.191 114.554 0.084 0.000 2.570 643 T HA -0.293 4.059 4.350 0.002 0.000 0.266 643 T C 1.926 176.677 174.700 0.086 0.000 1.071 643 T CA 1.724 63.886 62.100 0.102 0.000 1.172 643 T CB -0.360 68.537 68.868 0.049 0.000 0.864 643 T HN 0.170 nan 8.240 nan 0.000 0.421 644 K N 0.841 121.269 120.400 0.046 0.000 2.034 644 K HA -0.148 4.173 4.320 0.002 0.000 0.214 644 K C 2.376 179.071 176.600 0.158 0.000 1.051 644 K CA 1.536 57.861 56.287 0.063 0.000 0.931 644 K CB -0.805 31.722 32.500 0.046 0.000 0.715 644 K HN 0.263 nan 8.250 nan 0.000 0.446 645 L N 1.577 122.887 121.223 0.144 0.000 2.017 645 L HA -0.125 4.217 4.340 0.002 0.000 0.208 645 L C 2.420 179.419 176.870 0.215 0.000 1.073 645 L CA 1.397 56.349 54.840 0.187 0.000 0.745 645 L CB -0.545 41.568 42.059 0.090 0.000 0.894 645 L HN 0.219 nan 8.230 nan 0.000 0.432 646 L N -1.881 119.460 121.223 0.197 0.000 2.127 646 L HA -0.276 4.065 4.340 0.002 0.000 0.211 646 L C 2.425 179.481 176.870 0.309 0.000 1.089 646 L CA 1.462 56.449 54.840 0.245 0.000 0.757 646 L CB -0.572 41.664 42.059 0.294 0.000 0.899 646 L HN 0.412 nan 8.230 nan 0.000 0.434 647 Y N 0.737 121.073 120.300 0.061 0.000 2.130 647 Y HA -0.199 4.353 4.550 0.002 0.000 0.287 647 Y C 2.596 178.461 175.900 -0.059 0.000 1.124 647 Y CA 1.391 59.392 58.100 -0.165 0.000 1.118 647 Y CB -0.143 38.026 38.460 -0.484 0.000 0.994 647 Y HN 0.092 nan 8.280 nan 0.000 0.497 648 E N -0.294 119.842 120.200 -0.107 0.000 2.086 648 E HA -0.238 4.113 4.350 0.002 0.000 0.200 648 E C 2.095 178.556 176.600 -0.231 0.000 1.012 648 E CA 2.172 58.429 56.400 -0.238 0.000 0.812 648 E CB -0.729 28.951 29.700 -0.033 0.000 0.743 648 E HN 0.503 nan 8.360 nan 0.000 0.453 649 T N 1.463 116.020 114.554 0.005 0.000 2.665 649 T HA -0.210 4.141 4.350 0.002 0.000 0.268 649 T C 2.000 176.682 174.700 -0.031 0.000 1.035 649 T CA 1.846 63.966 62.100 0.032 0.000 1.151 649 T CB -0.378 68.562 68.868 0.120 0.000 0.862 649 T HN 0.348 nan 8.240 nan 0.000 0.438 650 A N 1.297 124.108 122.820 -0.015 0.000 1.892 650 A HA -0.105 4.216 4.320 0.002 0.000 0.218 650 A C 2.325 179.876 177.584 -0.055 0.000 1.188 650 A CA 1.597 53.638 52.037 0.006 0.000 0.631 650 A CB -1.035 18.070 19.000 0.176 0.000 0.822 650 A HN 0.505 nan 8.150 nan 0.000 0.447 651 L N -0.904 120.183 121.223 -0.226 0.000 1.990 651 L HA -0.250 4.092 4.340 0.002 0.000 0.213 651 L C 2.545 179.433 176.870 0.029 0.000 1.072 651 L CA 1.041 55.791 54.840 -0.151 0.000 0.755 651 L CB -0.731 41.115 42.059 -0.356 0.000 0.889 651 L HN 0.302 nan 8.230 nan 0.000 0.432 652 L N -0.467 120.713 121.223 -0.071 0.000 1.944 652 L HA -0.241 4.101 4.340 0.002 0.000 0.218 652 L C 2.669 179.533 176.870 -0.011 0.000 1.075 652 L CA 2.277 57.090 54.840 -0.044 0.000 0.767 652 L CB -1.877 40.137 42.059 -0.075 0.000 0.890 652 L HN 0.266 nan 8.230 nan 0.000 0.434 653 T N -0.003 114.537 114.554 -0.023 0.000 2.649 653 T HA -0.207 4.145 4.350 0.002 0.000 0.268 653 T C 1.626 176.303 174.700 -0.038 0.000 1.036 653 T CA 1.941 64.013 62.100 -0.046 0.000 1.157 653 T CB -0.253 68.571 68.868 -0.073 0.000 0.861 653 T HN 0.296 nan 8.240 nan 0.000 0.445 654 S N 0.229 115.953 115.700 0.040 0.000 2.754 654 S HA 0.380 4.851 4.470 0.002 0.000 0.223 654 S C 1.173 175.847 174.600 0.123 0.000 0.951 654 S CA 0.312 58.606 58.200 0.156 0.000 0.954 654 S CB -0.203 63.201 63.200 0.339 0.000 0.780 654 S HN 0.840 nan 8.310 nan 0.000 0.509 655 G N 1.330 110.149 108.800 0.032 0.000 2.370 655 G HA2 -0.255 3.706 3.960 0.002 0.000 0.295 655 G HA3 -0.255 3.706 3.960 0.002 0.000 0.295 655 G C -0.358 174.420 174.900 -0.204 0.000 1.045 655 G CA -0.227 44.826 45.100 -0.077 0.000 1.199 655 G HN 0.443 nan 8.290 nan 0.000 0.513 656 F N -0.196 119.716 119.950 -0.063 0.000 2.613 656 F HA 0.703 5.232 4.527 0.002 0.000 0.314 656 F C 0.711 176.447 175.800 -0.108 0.000 1.075 656 F CA -0.262 57.689 58.000 -0.081 0.000 0.945 656 F CB 2.089 41.028 39.000 -0.103 0.000 1.310 656 F HN 0.403 nan 8.300 nan 0.000 0.467 657 S N 2.802 118.587 115.700 0.140 0.000 2.610 657 S HA 0.733 5.204 4.470 0.002 0.000 0.273 657 S C -0.362 174.216 174.600 -0.036 0.000 1.274 657 S CA -0.811 57.398 58.200 0.015 0.000 1.023 657 S CB 0.831 64.031 63.200 -0.001 0.000 0.962 657 S HN 0.653 nan 8.310 nan 0.000 0.523 658 L N -0.145 121.001 121.223 -0.130 0.000 2.891 658 L HA 0.687 5.028 4.340 0.002 0.000 0.216 658 L C -0.417 176.372 176.870 -0.135 0.000 1.209 658 L CA -0.972 53.743 54.840 -0.209 0.000 0.957 658 L CB 0.252 42.077 42.059 -0.390 0.000 1.876 658 L HN 0.484 nan 8.230 nan 0.000 0.532 659 D N 0.781 121.107 120.400 -0.122 0.000 2.458 659 D HA 0.266 4.907 4.640 0.002 0.000 0.258 659 D C -1.028 175.266 176.300 -0.011 0.000 1.134 659 D CA 0.009 53.981 54.000 -0.045 0.000 0.915 659 D CB 0.780 41.573 40.800 -0.012 0.000 1.028 659 D HN 0.525 nan 8.370 nan 0.000 0.508 660 E N 0.357 120.553 120.200 -0.006 0.000 8.070 660 E HA -0.111 4.240 4.350 0.002 0.000 0.467 660 E C -2.146 174.487 176.600 0.056 0.000 0.799 660 E CA -0.318 56.097 56.400 0.026 0.000 1.432 660 E CB -0.846 28.876 29.700 0.036 0.000 0.984 660 E HN 0.250 nan 8.360 nan 0.000 0.262 661 P HA -0.153 nan 4.420 nan 0.000 0.206 661 P C 0.984 178.356 177.300 0.120 0.000 1.209 661 P CA 1.979 65.136 63.100 0.095 0.000 0.923 661 P CB -0.237 31.502 31.700 0.064 0.000 0.761 662 T N 1.562 116.163 114.554 0.077 0.000 2.041 662 T HA -0.331 4.020 4.350 0.002 0.000 0.171 662 T C 1.991 176.737 174.700 0.077 0.000 1.787 662 T CA 3.298 65.434 62.100 0.061 0.000 0.997 662 T CB -2.019 66.876 68.868 0.045 0.000 0.822 662 T HN 0.370 nan 8.240 nan 0.000 0.410 663 S N 1.964 117.713 115.700 0.082 0.000 2.426 663 S HA -0.284 4.187 4.470 0.002 0.000 0.253 663 S C 1.682 176.358 174.600 0.126 0.000 1.104 663 S CA 2.099 60.354 58.200 0.092 0.000 1.158 663 S CB -1.195 62.064 63.200 0.099 0.000 1.043 663 S HN 0.457 nan 8.310 nan 0.000 0.443 664 F N 2.970 122.924 119.950 0.006 0.000 2.128 664 F HA 0.162 4.690 4.527 0.002 0.000 0.295 664 F C 2.584 178.386 175.800 0.004 0.000 1.100 664 F CA 0.464 58.467 58.000 0.005 0.000 1.260 664 F CB -1.166 37.835 39.000 0.002 0.000 1.009 664 F HN 0.253 nan 8.300 nan 0.000 0.476 665 A N 0.061 122.901 122.820 0.033 0.000 1.848 665 A HA -0.287 4.034 4.320 0.002 0.000 0.217 665 A C 2.399 179.914 177.584 -0.115 0.000 1.220 665 A CA 2.869 54.871 52.037 -0.058 0.000 0.645 665 A CB -1.548 17.460 19.000 0.014 0.000 0.842 665 A HN 0.444 nan 8.150 nan 0.000 0.451 666 S N -0.284 115.384 115.700 -0.053 0.000 2.412 666 S HA -0.316 4.156 4.470 0.002 0.000 0.246 666 S C 2.072 176.617 174.600 -0.092 0.000 1.073 666 S CA 1.789 59.958 58.200 -0.052 0.000 1.186 666 S CB -0.573 62.616 63.200 -0.018 0.000 1.084 666 S HN 0.529 nan 8.310 nan 0.000 0.434 667 R N 0.731 121.161 120.500 -0.118 0.000 2.119 667 R HA -0.044 4.297 4.340 0.002 0.000 0.246 667 R C 2.181 178.371 176.300 -0.184 0.000 1.146 667 R CA 1.342 57.360 56.100 -0.137 0.000 0.962 667 R CB -1.186 29.025 30.300 -0.148 0.000 0.863 667 R HN 0.512 nan 8.270 nan 0.000 0.442 668 I N 1.114 121.515 120.570 -0.282 0.000 2.235 668 I HA -0.236 3.936 4.170 0.002 0.000 0.241 668 I C 1.826 177.859 176.117 -0.141 0.000 1.085 668 I CA 0.942 62.090 61.300 -0.253 0.000 1.378 668 I CB -0.349 37.437 38.000 -0.357 0.000 1.076 668 I HN 0.128 nan 8.210 nan 0.000 0.415 669 N N 1.234 119.864 118.700 -0.116 0.000 2.091 669 N HA -0.253 4.488 4.740 0.002 0.000 0.193 669 N C 1.865 177.340 175.510 -0.057 0.000 1.021 669 N CA 1.473 54.480 53.050 -0.072 0.000 0.862 669 N CB -0.592 37.861 38.487 -0.056 0.000 1.018 669 N HN 0.246 nan 8.380 nan 0.000 0.429 670 R N 0.296 120.760 120.500 -0.059 0.000 2.341 670 R HA 0.094 4.435 4.340 0.002 0.000 0.213 670 R C 1.774 178.050 176.300 -0.040 0.000 1.082 670 R CA 0.351 56.425 56.100 -0.043 0.000 1.017 670 R CB -0.176 30.101 30.300 -0.038 0.000 0.860 670 R HN 0.273 nan 8.270 nan 0.000 0.473 671 L N -1.489 119.704 121.223 -0.050 0.000 2.717 671 L HA 0.254 4.596 4.340 0.002 0.000 0.239 671 L C 1.357 178.205 176.870 -0.036 0.000 1.086 671 L CA 0.121 54.936 54.840 -0.041 0.000 0.897 671 L CB 0.258 42.289 42.059 -0.047 0.000 1.214 671 L HN 0.036 nan 8.230 nan 0.000 0.508 672 I N -0.515 120.029 120.570 -0.043 0.000 2.127 672 I HA -0.337 3.834 4.170 0.002 0.000 0.241 672 I C 2.353 178.455 176.117 -0.025 0.000 1.075 672 I CA 1.713 62.993 61.300 -0.033 0.000 1.334 672 I CB -0.268 37.709 38.000 -0.037 0.000 1.040 672 I HN 0.160 nan 8.210 nan 0.000 0.405 673 S N 0.701 116.386 115.700 -0.025 0.000 2.383 673 S HA -0.170 4.302 4.470 0.002 0.000 0.229 673 S C 1.981 176.572 174.600 -0.016 0.000 1.030 673 S CA 1.301 59.489 58.200 -0.019 0.000 1.002 673 S CB -0.474 62.714 63.200 -0.019 0.000 0.829 673 S HN 0.329 nan 8.310 nan 0.000 0.467 674 L N 0.871 122.084 121.223 -0.016 0.000 2.093 674 L HA -0.020 4.321 4.340 0.002 0.000 0.208 674 L C 2.558 179.421 176.870 -0.011 0.000 1.085 674 L CA 1.167 55.999 54.840 -0.013 0.000 0.755 674 L CB -0.669 41.383 42.059 -0.013 0.000 0.904 674 L HN 0.438 nan 8.230 nan 0.000 0.435 675 G N -1.367 107.425 108.800 -0.013 0.000 2.920 675 G HA2 0.053 4.014 3.960 0.002 0.000 0.208 675 G HA3 0.053 4.014 3.960 0.002 0.000 0.208 675 G C 1.284 176.178 174.900 -0.011 0.000 1.159 675 G CA 0.093 45.186 45.100 -0.011 0.000 0.784 675 G HN 0.159 nan 8.290 nan 0.000 0.535 676 L N -0.041 121.175 121.223 -0.011 0.000 2.985 676 L HA 0.235 4.577 4.340 0.002 0.000 0.177 676 L C 1.438 178.303 176.870 -0.008 0.000 1.387 676 L CA -0.228 54.606 54.840 -0.010 0.000 0.982 676 L CB -0.538 41.514 42.059 -0.011 0.000 1.376 676 L HN 0.166 nan 8.230 nan 0.000 0.603 677 N N 0.000 118.695 118.700 -0.009 0.000 1.763 677 N HA 0.000 4.741 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