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 1r17_1_B DATA FIRST_RESID 276 DATA SEQUENCE GSNVNHLIKV TDQSITEGYD DSDGIIKAHD AENLIYDVTF EVDDKVKSGD DATA SEQUENCE TMTVNIDKNT VPSDLTDSFA IPKIKDNSGE IIATGTYDNT NKQITYTFTD DATA SEQUENCE YVDKYENIKA HLKLTSYIDK SKVPNNNTKL DVEYKTALSS VNKTITVEYQ DATA SEQUENCE KPNENRTANL QSMFTNIDTK NHTVEQTIYI NPLRYSAKET NVNISGNGDE DATA SEQUENCE GSTIIDDSTI IKVYKVGDNQ NLPDSNRIYD YSEYEDVTND DYAQLGNNND DATA SEQUENCE VNINFGNIDS PYIIKVISKY DPNKDDYTTI QQTVTMQTTI NEYTGEFRTA DATA SEQUENCE SYDNTIAFST SSGQGQGDLP 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 276 G HA2 0.000 nan 3.960 nan 0.000 0.244 276 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 276 G C 0.000 174.945 174.900 0.075 0.000 0.946 276 G CA 0.000 45.146 45.100 0.076 0.000 0.502 277 S N -0.510 115.245 115.700 0.092 0.000 2.697 277 S HA 0.658 5.128 4.470 0.000 0.000 0.289 277 S C -0.666 174.004 174.600 0.116 0.000 1.149 277 S CA -0.953 57.302 58.200 0.093 0.000 0.850 277 S CB 2.030 65.286 63.200 0.092 0.000 1.151 277 S HN 0.852 nan 8.310 nan 0.000 0.491 278 N N 0.749 119.518 118.700 0.114 0.000 2.475 278 N HA 0.142 4.882 4.740 0.000 0.000 0.267 278 N C 0.224 175.835 175.510 0.168 0.000 1.169 278 N CA 0.032 53.157 53.050 0.126 0.000 0.947 278 N CB 1.140 39.690 38.487 0.104 0.000 1.061 278 N HN 0.880 nan 8.380 nan 0.000 0.466 279 V N 1.389 121.372 119.914 0.115 0.000 2.854 279 V HA 0.284 4.404 4.120 0.000 0.000 0.366 279 V C 1.029 177.060 176.094 -0.106 0.000 1.322 279 V CA -0.545 61.719 62.300 -0.058 0.000 1.243 279 V CB -0.804 30.973 31.823 -0.078 0.000 1.337 279 V HN 0.578 nan 8.190 nan 0.000 0.585 280 N N 1.876 120.601 118.700 0.041 0.000 2.289 280 N HA -0.180 4.560 4.740 0.000 0.000 0.184 280 N C 1.729 177.248 175.510 0.015 0.000 1.016 280 N CA 1.521 54.588 53.050 0.028 0.000 0.872 280 N CB -0.204 38.322 38.487 0.065 0.000 0.973 280 N HN 0.885 nan 8.380 nan 0.000 0.433 281 H N -0.054 119.030 119.070 0.023 0.000 2.559 281 H HA 0.035 4.591 4.556 0.000 0.000 0.273 281 H C 1.261 176.601 175.328 0.020 0.000 1.000 281 H CA 0.546 56.605 56.048 0.019 0.000 1.195 281 H CB -0.138 29.635 29.762 0.018 0.000 1.368 281 H HN 0.279 nan 8.280 nan 0.000 0.592 282 L N 1.112 122.094 121.223 -0.403 0.000 2.728 282 L HA 0.240 4.580 4.340 0.000 0.000 0.238 282 L C -0.219 176.586 176.870 -0.109 0.000 1.143 282 L CA -0.112 54.570 54.840 -0.263 0.000 0.937 282 L CB 0.501 42.347 42.059 -0.355 0.000 1.225 282 L HN 0.062 nan 8.230 nan 0.000 0.507 283 I N 1.275 121.802 120.570 -0.070 0.000 2.339 283 I HA 0.200 4.370 4.170 0.000 0.000 0.290 283 I C 0.109 176.239 176.117 0.020 0.000 0.994 283 I CA -0.166 61.120 61.300 -0.023 0.000 1.191 283 I CB 1.524 39.445 38.000 -0.130 0.000 1.343 283 I HN 0.057 nan 8.210 nan 0.000 0.458 284 K N 6.760 127.212 120.400 0.086 0.000 2.389 284 K HA 0.456 4.776 4.320 0.000 0.000 0.261 284 K C -1.182 175.503 176.600 0.142 0.000 1.014 284 K CA -0.445 55.895 56.287 0.089 0.000 0.920 284 K CB 1.164 33.706 32.500 0.070 0.000 1.149 284 K HN 0.371 nan 8.250 nan 0.000 0.444 285 V N 4.391 124.379 119.914 0.123 0.000 2.470 285 V HA 0.011 4.131 4.120 0.000 0.000 0.276 285 V C 1.408 177.562 176.094 0.101 0.000 1.040 285 V CA 0.163 62.555 62.300 0.154 0.000 1.008 285 V CB 0.851 32.751 31.823 0.128 0.000 0.990 285 V HN 0.977 nan 8.190 nan 0.000 0.477 286 T N -0.438 114.167 114.554 0.085 0.000 3.022 286 T HA 0.224 4.574 4.350 0.000 0.000 0.250 286 T C 0.262 174.969 174.700 0.011 0.000 1.060 286 T CA 0.002 62.123 62.100 0.035 0.000 1.013 286 T CB 0.283 69.157 68.868 0.010 0.000 0.982 286 T HN 0.635 nan 8.240 nan 0.000 0.508 287 D N 0.427 120.834 120.400 0.012 0.000 2.803 287 D HA 0.371 5.011 4.640 0.000 0.000 0.218 287 D C -1.215 175.084 176.300 -0.001 0.000 1.245 287 D CA -0.433 53.558 54.000 -0.015 0.000 0.821 287 D CB 2.301 43.055 40.800 -0.077 0.000 1.626 287 D HN 0.239 nan 8.370 nan 0.000 0.487 288 Q N 0.301 120.109 119.800 0.013 0.000 2.391 288 Q HA 0.634 4.974 4.340 0.000 0.000 0.279 288 Q C -1.375 174.654 176.000 0.048 0.000 1.028 288 Q CA -0.899 54.931 55.803 0.045 0.000 0.836 288 Q CB 2.856 31.695 28.738 0.169 0.000 1.414 288 Q HN 0.536 nan 8.270 nan 0.000 0.397 289 S N 0.479 116.215 115.700 0.060 0.000 2.558 289 S HA 0.644 5.114 4.470 0.000 0.000 0.277 289 S C -1.355 173.276 174.600 0.053 0.000 1.143 289 S CA -0.744 57.482 58.200 0.043 0.000 0.865 289 S CB 0.847 64.042 63.200 -0.009 0.000 1.102 289 S HN 0.533 nan 8.310 nan 0.000 0.454 290 I N 2.242 122.810 120.570 -0.004 0.000 2.382 290 I HA 0.458 4.628 4.170 0.000 0.000 0.286 290 I C -0.528 175.536 176.117 -0.087 0.000 1.002 290 I CA -0.303 60.933 61.300 -0.108 0.000 1.135 290 I CB 2.051 39.969 38.000 -0.136 0.000 1.288 290 I HN 0.697 nan 8.210 nan 0.000 0.448 291 T N 4.885 119.374 114.554 -0.109 0.000 2.841 291 T HA 0.312 4.662 4.350 0.000 0.000 0.283 291 T C -0.311 174.324 174.700 -0.108 0.000 1.000 291 T CA -0.750 61.299 62.100 -0.085 0.000 0.977 291 T CB 1.502 70.329 68.868 -0.069 0.000 0.979 291 T HN 0.443 nan 8.240 nan 0.000 0.446 292 E N 1.178 121.325 120.200 -0.087 0.000 2.373 292 E HA 0.274 4.625 4.350 0.000 0.000 0.267 292 E C 1.326 177.843 176.600 -0.139 0.000 1.032 292 E CA -0.377 55.957 56.400 -0.110 0.000 0.889 292 E CB 0.830 30.489 29.700 -0.068 0.000 0.984 292 E HN 0.810 nan 8.360 nan 0.000 0.425 293 G N 2.806 111.453 108.800 -0.255 0.000 2.442 293 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 293 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 293 G C 0.021 174.801 174.900 -0.200 0.000 1.141 293 G CA 0.999 45.894 45.100 -0.342 0.000 0.763 293 G HN 0.349 nan 8.290 nan 0.000 0.554 294 Y N -0.554 119.732 120.300 -0.023 0.000 2.568 294 Y HA 0.517 5.067 4.550 0.000 0.000 0.327 294 Y C 0.308 176.197 175.900 -0.018 0.000 1.163 294 Y CA -1.940 56.150 58.100 -0.017 0.000 1.219 294 Y CB 1.267 39.722 38.460 -0.008 0.000 1.308 294 Y HN 0.033 nan 8.280 nan 0.000 0.503 295 D N -1.106 119.394 120.400 0.167 0.000 2.469 295 D HA 0.037 4.677 4.640 0.000 0.000 0.213 295 D C -0.124 176.210 176.300 0.056 0.000 1.135 295 D CA 0.199 54.245 54.000 0.078 0.000 0.834 295 D CB 0.303 41.132 40.800 0.048 0.000 1.009 295 D HN 0.497 nan 8.370 nan 0.000 0.507 296 D N -0.023 120.417 120.400 0.066 0.000 2.462 296 D HA 0.033 4.673 4.640 0.000 0.000 0.221 296 D C 0.169 176.494 176.300 0.041 0.000 1.173 296 D CA -0.272 53.749 54.000 0.034 0.000 0.831 296 D CB -0.205 40.599 40.800 0.006 0.000 1.001 296 D HN 0.011 nan 8.370 nan 0.000 0.499 297 S N -0.999 114.736 115.700 0.059 0.000 2.686 297 S HA 0.178 4.649 4.470 0.000 0.000 0.223 297 S C -0.696 173.925 174.600 0.035 0.000 0.885 297 S CA -0.857 57.373 58.200 0.049 0.000 1.115 297 S CB -0.250 62.994 63.200 0.074 0.000 1.459 297 S HN -0.180 nan 8.310 nan 0.000 0.444 298 D N 1.907 122.322 120.400 0.025 0.000 2.472 298 D HA 0.466 5.106 4.640 0.000 0.000 0.237 298 D C 1.514 177.817 176.300 0.004 0.000 1.141 298 D CA 2.362 56.370 54.000 0.012 0.000 0.875 298 D CB 0.496 41.302 40.800 0.009 0.000 1.192 298 D HN 0.694 nan 8.370 nan 0.000 0.450 299 G N 1.560 110.359 108.800 -0.003 0.000 2.225 299 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 299 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 299 G C 0.333 175.224 174.900 -0.014 0.000 0.988 299 G CA 0.092 45.187 45.100 -0.008 0.000 0.625 299 G HN 0.501 nan 8.290 nan 0.000 0.527 300 I N 1.565 122.128 120.570 -0.012 0.000 2.466 300 I HA 0.442 4.612 4.170 0.000 0.000 0.289 300 I C -0.341 175.761 176.117 -0.025 0.000 1.026 300 I CA -1.188 60.099 61.300 -0.022 0.000 1.078 300 I CB 1.821 39.815 38.000 -0.010 0.000 1.249 300 I HN -0.170 nan 8.210 nan 0.000 0.429 301 I N 6.499 127.037 120.570 -0.053 0.000 2.291 301 I HA 0.180 4.350 4.170 0.000 0.000 0.290 301 I C 0.259 176.339 176.117 -0.062 0.000 1.050 301 I CA -0.706 60.559 61.300 -0.058 0.000 1.245 301 I CB 0.938 38.896 38.000 -0.070 0.000 1.405 301 I HN 0.409 nan 8.210 nan 0.000 0.478 302 K N 6.198 126.601 120.400 0.006 0.000 2.155 302 K HA 0.242 4.562 4.320 0.000 0.000 0.240 302 K C 1.251 177.898 176.600 0.077 0.000 1.193 302 K CA -0.119 56.199 56.287 0.052 0.000 1.104 302 K CB 0.433 33.024 32.500 0.151 0.000 1.558 302 K HN 0.651 nan 8.250 nan 0.000 0.313 303 A N 1.480 124.295 122.820 -0.009 0.000 1.948 303 A HA -0.205 4.115 4.320 0.000 0.000 0.220 303 A C 1.313 179.020 177.584 0.205 0.000 1.177 303 A CA 1.415 53.493 52.037 0.068 0.000 0.636 303 A CB -0.420 18.583 19.000 0.006 0.000 0.815 303 A HN 0.555 nan 8.150 nan 0.000 0.449 304 H N -0.526 118.680 119.070 0.226 0.000 2.543 304 H HA 0.117 4.673 4.556 0.000 0.000 0.269 304 H C 0.091 175.508 175.328 0.147 0.000 1.005 304 H CA 0.584 56.743 56.048 0.186 0.000 1.146 304 H CB 0.180 30.062 29.762 0.201 0.000 1.353 304 H HN 0.441 nan 8.280 nan 0.000 0.595 305 D N -0.450 120.119 120.400 0.281 0.000 2.440 305 D HA 0.276 4.917 4.640 0.000 0.000 0.216 305 D C 1.078 177.577 176.300 0.332 0.000 1.150 305 D CA 0.482 54.641 54.000 0.264 0.000 0.832 305 D CB 0.423 41.392 40.800 0.282 0.000 0.992 305 D HN 0.186 nan 8.370 nan 0.000 0.502 306 A N 1.055 124.031 122.820 0.260 0.000 2.860 306 A HA -0.285 4.035 4.320 0.000 0.000 0.267 306 A C 0.555 178.268 177.584 0.214 0.000 1.421 306 A CA 0.874 53.050 52.037 0.231 0.000 0.831 306 A CB -2.292 16.826 19.000 0.197 0.000 1.041 306 A HN 0.335 nan 8.150 nan 0.000 0.623 307 E N 0.867 121.104 120.200 0.062 0.000 2.324 307 E HA 0.278 4.628 4.350 0.000 0.000 0.271 307 E C 0.604 177.091 176.600 -0.189 0.000 1.028 307 E CA 0.032 56.190 56.400 -0.403 0.000 0.890 307 E CB 0.329 29.816 29.700 -0.356 0.000 1.004 307 E HN 0.707 nan 8.360 nan 0.000 0.431 308 N N 4.397 122.885 118.700 -0.354 0.000 2.476 308 N HA 0.284 5.024 4.740 0.000 0.000 0.276 308 N C -0.873 174.437 175.510 -0.334 0.000 1.204 308 N CA -0.558 52.220 53.050 -0.455 0.000 0.974 308 N CB 0.783 38.813 38.487 -0.761 0.000 1.204 308 N HN 0.359 nan 8.380 nan 0.000 0.543 309 L N 0.620 121.662 121.223 -0.301 0.000 2.305 309 L HA 0.488 4.828 4.340 0.000 0.000 0.284 309 L C -0.470 176.258 176.870 -0.238 0.000 1.013 309 L CA -0.680 54.037 54.840 -0.204 0.000 0.819 309 L CB 1.092 43.101 42.059 -0.083 0.000 1.227 309 L HN 0.436 nan 8.230 nan 0.000 0.417 310 I N 3.702 124.139 120.570 -0.221 0.000 2.330 310 I HA 0.196 4.366 4.170 0.000 0.000 0.289 310 I C -0.928 175.089 176.117 -0.166 0.000 1.001 310 I CA -0.648 60.543 61.300 -0.182 0.000 1.193 310 I CB 1.131 39.043 38.000 -0.146 0.000 1.345 310 I HN 0.412 nan 8.210 nan 0.000 0.461 311 Y N 6.039 126.145 120.300 -0.322 0.000 2.353 311 Y HA 0.402 4.952 4.550 0.000 0.000 0.340 311 Y C -0.818 175.016 175.900 -0.111 0.000 0.972 311 Y CA -1.093 56.812 58.100 -0.325 0.000 1.157 311 Y CB 0.764 38.994 38.460 -0.383 0.000 1.157 311 Y HN 0.545 nan 8.280 nan 0.000 0.495 312 D N 4.611 124.814 120.400 -0.328 0.000 2.278 312 D HA 0.548 5.188 4.640 0.000 0.000 0.245 312 D C -1.446 174.605 176.300 -0.414 0.000 1.052 312 D CA -0.239 53.608 54.000 -0.256 0.000 0.834 312 D CB 2.134 42.921 40.800 -0.021 0.000 1.194 312 D HN 0.386 nan 8.370 nan 0.000 0.481 313 V N 1.968 121.720 119.914 -0.271 0.000 2.851 313 V HA 0.620 4.740 4.120 0.000 0.000 0.307 313 V C -1.294 174.836 176.094 0.060 0.000 1.129 313 V CA -0.196 62.009 62.300 -0.158 0.000 0.932 313 V CB 2.302 33.972 31.823 -0.255 0.000 1.024 313 V HN 0.600 nan 8.190 nan 0.000 0.426 314 T N 7.397 121.960 114.554 0.016 0.000 2.841 314 T HA 0.849 5.199 4.350 0.000 0.000 0.283 314 T C -1.013 173.734 174.700 0.077 0.000 1.000 314 T CA -0.165 61.890 62.100 -0.074 0.000 0.977 314 T CB 1.156 69.906 68.868 -0.196 0.000 0.979 314 T HN 0.898 nan 8.240 nan 0.000 0.446 315 F N -0.515 119.425 119.950 -0.017 0.000 2.668 315 F HA 0.747 5.274 4.527 0.000 0.000 0.309 315 F C -0.845 174.956 175.800 0.001 0.000 1.117 315 F CA -1.309 56.691 58.000 -0.000 0.000 0.951 315 F CB 1.209 40.223 39.000 0.023 0.000 1.323 315 F HN 0.359 nan 8.300 nan 0.000 0.451 316 E N 1.241 121.596 120.200 0.257 0.000 2.214 316 E HA 0.612 4.962 4.350 0.000 0.000 0.274 316 E C -1.362 175.374 176.600 0.227 0.000 0.977 316 E CA -1.296 55.191 56.400 0.144 0.000 0.827 316 E CB 2.837 32.581 29.700 0.075 0.000 1.130 316 E HN 0.474 nan 8.360 nan 0.000 0.394 317 V N 2.804 122.799 119.914 0.134 0.000 2.357 317 V HA 0.061 4.181 4.120 0.000 0.000 0.284 317 V C 0.178 176.257 176.094 -0.026 0.000 1.018 317 V CA -0.766 61.567 62.300 0.054 0.000 0.841 317 V CB 1.363 33.170 31.823 -0.027 0.000 0.991 317 V HN 0.704 nan 8.190 nan 0.000 0.437 318 D N 3.294 123.663 120.400 -0.051 0.000 2.443 318 D HA -0.046 4.594 4.640 0.000 0.000 0.239 318 D C 0.550 176.810 176.300 -0.068 0.000 1.136 318 D CA -0.144 53.826 54.000 -0.050 0.000 0.879 318 D CB 1.301 42.066 40.800 -0.058 0.000 1.195 318 D HN 0.545 nan 8.370 nan 0.000 0.443 319 D N 2.750 123.128 120.400 -0.037 0.000 2.309 319 D HA -0.125 4.515 4.640 0.000 0.000 0.212 319 D C 1.438 177.713 176.300 -0.042 0.000 0.968 319 D CA 0.862 54.842 54.000 -0.033 0.000 0.882 319 D CB 0.174 40.965 40.800 -0.015 0.000 0.918 319 D HN 0.461 nan 8.370 nan 0.000 0.503 320 K N 0.166 120.540 120.400 -0.045 0.000 2.365 320 K HA 0.024 4.344 4.320 0.000 0.000 0.199 320 K C 0.476 177.043 176.600 -0.054 0.000 1.045 320 K CA 0.058 56.324 56.287 -0.034 0.000 0.962 320 K CB 0.451 32.941 32.500 -0.016 0.000 0.759 320 K HN -0.002 nan 8.250 nan 0.000 0.469 321 V N 3.188 123.036 119.914 -0.110 0.000 2.585 321 V HA -0.033 4.087 4.120 0.000 0.000 0.296 321 V C 0.405 176.440 176.094 -0.097 0.000 1.035 321 V CA 0.346 62.552 62.300 -0.156 0.000 1.084 321 V CB 0.565 32.166 31.823 -0.370 0.000 0.953 321 V HN 0.131 nan 8.190 nan 0.000 0.483 322 K N 2.287 122.669 120.400 -0.029 0.000 2.295 322 K HA 0.446 4.766 4.320 0.000 0.000 0.239 322 K C -0.049 176.604 176.600 0.089 0.000 0.991 322 K CA -0.706 55.596 56.287 0.025 0.000 0.845 322 K CB 1.786 34.306 32.500 0.035 0.000 1.197 322 K HN 0.588 nan 8.250 nan 0.000 0.441 323 S N -0.163 115.602 115.700 0.108 0.000 2.563 323 S HA 0.229 4.699 4.470 0.000 0.000 0.294 323 S C 1.162 175.851 174.600 0.149 0.000 1.279 323 S CA 1.742 60.035 58.200 0.155 0.000 1.069 323 S CB -0.497 62.778 63.200 0.125 0.000 0.828 323 S HN 0.804 nan 8.310 nan 0.000 0.497 324 G N 4.286 113.197 108.800 0.185 0.000 2.234 324 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 324 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 324 G C -0.150 174.850 174.900 0.167 0.000 0.997 324 G CA 0.104 45.292 45.100 0.146 0.000 0.623 324 G HN 0.700 nan 8.290 nan 0.000 0.514 325 D N 1.574 122.111 120.400 0.228 0.000 2.368 325 D HA 0.518 5.159 4.640 0.000 0.000 0.240 325 D C 1.049 177.536 176.300 0.312 0.000 1.169 325 D CA 1.367 55.516 54.000 0.249 0.000 0.906 325 D CB 1.080 42.023 40.800 0.239 0.000 1.187 325 D HN 0.613 nan 8.370 nan 0.000 0.435 326 T N -2.375 112.313 114.554 0.223 0.000 2.916 326 T HA 0.757 5.107 4.350 0.000 0.000 0.292 326 T C -0.109 174.681 174.700 0.150 0.000 1.055 326 T CA -1.054 61.123 62.100 0.129 0.000 1.009 326 T CB 1.467 70.372 68.868 0.063 0.000 1.118 326 T HN 0.466 nan 8.240 nan 0.000 0.497 327 M N 0.273 119.916 119.600 0.073 0.000 2.575 327 M HA 0.763 5.243 4.480 0.000 0.000 0.284 327 M C -0.900 175.426 176.300 0.043 0.000 1.253 327 M CA -0.800 54.543 55.300 0.071 0.000 0.861 327 M CB 2.450 35.098 32.600 0.079 0.000 1.733 327 M HN 0.786 nan 8.290 nan 0.000 0.462 328 T N -0.352 114.222 114.554 0.032 0.000 2.932 328 T HA 0.853 5.203 4.350 0.000 0.000 0.289 328 T C -0.839 173.902 174.700 0.067 0.000 1.039 328 T CA -0.779 61.347 62.100 0.045 0.000 1.024 328 T CB 1.927 70.810 68.868 0.025 0.000 1.090 328 T HN 0.647 nan 8.240 nan 0.000 0.496 329 V N 2.002 121.982 119.914 0.111 0.000 2.686 329 V HA 0.544 4.664 4.120 0.000 0.000 0.306 329 V C -1.091 175.080 176.094 0.129 0.000 1.065 329 V CA -0.992 61.411 62.300 0.172 0.000 0.894 329 V CB 1.921 33.920 31.823 0.294 0.000 1.004 329 V HN 0.999 nan 8.190 nan 0.000 0.424 330 N N 3.573 122.319 118.700 0.077 0.000 2.321 330 N HA 0.738 5.478 4.740 0.000 0.000 0.299 330 N C -0.538 174.899 175.510 -0.121 0.000 1.048 330 N CA -0.673 52.373 53.050 -0.007 0.000 0.836 330 N CB 2.156 40.610 38.487 -0.055 0.000 1.269 330 N HN 0.794 nan 8.380 nan 0.000 0.486 331 I N -2.537 117.943 120.570 -0.150 0.000 2.918 331 I HA 0.571 4.741 4.170 0.000 0.000 0.316 331 I C 0.045 175.788 176.117 -0.623 0.000 1.001 331 I CA -0.940 60.070 61.300 -0.483 0.000 1.142 331 I CB 1.055 38.962 38.000 -0.154 0.000 1.356 331 I HN 0.335 nan 8.210 nan 0.000 0.524 332 D N 1.927 121.692 120.400 -1.057 0.000 2.443 332 D HA -0.018 4.622 4.640 0.000 0.000 0.239 332 D C 1.223 177.358 176.300 -0.274 0.000 1.136 332 D CA -0.008 53.641 54.000 -0.585 0.000 0.879 332 D CB 1.062 41.549 40.800 -0.522 0.000 1.195 332 D HN 0.711 nan 8.370 nan 0.000 0.443 333 K N 1.710 122.004 120.400 -0.177 0.000 2.360 333 K HA -0.179 4.141 4.320 0.000 0.000 0.201 333 K C 0.373 176.933 176.600 -0.066 0.000 1.046 333 K CA 1.254 57.482 56.287 -0.098 0.000 0.940 333 K CB -0.244 32.208 32.500 -0.080 0.000 0.748 333 K HN 0.339 nan 8.250 nan 0.000 0.465 334 N N 0.993 119.649 118.700 -0.074 0.000 2.268 334 N HA -0.003 4.737 4.740 0.000 0.000 0.204 334 N C -0.601 174.905 175.510 -0.006 0.000 1.124 334 N CA 0.380 53.410 53.050 -0.033 0.000 0.838 334 N CB 1.058 39.528 38.487 -0.028 0.000 0.994 334 N HN 0.389 nan 8.380 nan 0.000 0.489 335 T N -2.457 112.085 114.554 -0.020 0.000 2.916 335 T HA 0.734 5.084 4.350 0.000 0.000 0.292 335 T C -0.466 174.267 174.700 0.054 0.000 1.064 335 T CA -0.885 61.230 62.100 0.025 0.000 1.011 335 T CB 1.730 70.605 68.868 0.012 0.000 1.152 335 T HN -0.140 nan 8.240 nan 0.000 0.510 336 V N -1.792 118.170 119.914 0.081 0.000 3.007 336 V HA 0.608 4.728 4.120 0.000 0.000 0.311 336 V C -2.585 173.482 176.094 -0.045 0.000 1.120 336 V CA -2.545 59.799 62.300 0.073 0.000 0.980 336 V CB 1.488 33.397 31.823 0.142 0.000 1.033 336 V HN 0.591 nan 8.190 nan 0.000 0.429 337 P HA -0.010 nan 4.420 nan 0.000 0.216 337 P C 0.501 177.584 177.300 -0.363 0.000 1.153 337 P CA 1.427 64.201 63.100 -0.544 0.000 0.848 337 P CB 0.273 31.216 31.700 -1.261 0.000 0.787 338 S N -1.600 113.920 115.700 -0.300 0.000 2.532 338 S HA 0.274 4.744 4.470 0.000 0.000 0.299 338 S C 0.419 175.074 174.600 0.091 0.000 1.105 338 S CA -0.640 57.546 58.200 -0.023 0.000 1.018 338 S CB 1.018 64.205 63.200 -0.022 0.000 1.021 338 S HN -0.132 nan 8.310 nan 0.000 0.483 339 D N 3.744 124.141 120.400 -0.004 0.000 2.110 339 D HA 0.016 4.657 4.640 0.000 0.000 0.202 339 D C 1.494 177.805 176.300 0.018 0.000 0.975 339 D CA 1.374 55.363 54.000 -0.017 0.000 0.839 339 D CB -0.090 40.582 40.800 -0.214 0.000 0.996 339 D HN 0.605 nan 8.370 nan 0.000 0.464 340 L N -0.210 120.990 121.223 -0.037 0.000 2.492 340 L HA 0.183 4.523 4.340 0.000 0.000 0.223 340 L C 0.668 177.559 176.870 0.034 0.000 1.132 340 L CA 0.576 55.413 54.840 -0.006 0.000 0.850 340 L CB -0.422 41.606 42.059 -0.051 0.000 0.966 340 L HN 0.191 nan 8.230 nan 0.000 0.454 341 T N -5.962 108.645 114.554 0.089 0.000 2.906 341 T HA 0.346 4.696 4.350 0.000 0.000 0.295 341 T C -0.081 174.758 174.700 0.233 0.000 1.075 341 T CA -0.765 61.412 62.100 0.129 0.000 1.005 341 T CB 2.511 71.453 68.868 0.123 0.000 1.136 341 T HN -0.155 nan 8.240 nan 0.000 0.498 342 D N 0.450 120.921 120.400 0.119 0.000 2.441 342 D HA 0.215 4.855 4.640 0.000 0.000 0.210 342 D C 0.197 176.299 176.300 -0.330 0.000 1.102 342 D CA 0.097 54.121 54.000 0.040 0.000 0.840 342 D CB 0.928 41.752 40.800 0.040 0.000 0.990 342 D HN 0.506 nan 8.370 nan 0.000 0.505 343 S N 0.525 116.072 115.700 -0.256 0.000 2.449 343 S HA 0.630 5.100 4.470 0.000 0.000 0.310 343 S C -1.132 173.315 174.600 -0.256 0.000 1.096 343 S CA -0.653 57.322 58.200 -0.375 0.000 1.095 343 S CB 0.102 63.211 63.200 -0.151 0.000 1.007 343 S HN 0.083 nan 8.310 nan 0.000 0.474 344 F N 1.132 121.084 119.950 0.003 0.000 2.770 344 F HA 0.769 5.296 4.527 0.000 0.000 0.313 344 F C -0.770 175.025 175.800 -0.008 0.000 1.154 344 F CA -1.535 56.457 58.000 -0.013 0.000 0.923 344 F CB 0.671 39.651 39.000 -0.033 0.000 1.301 344 F HN 0.553 nan 8.300 nan 0.000 0.449 345 A N 2.403 125.389 122.820 0.276 0.000 2.274 345 A HA 0.732 5.052 4.320 0.000 0.000 0.309 345 A C -0.602 177.087 177.584 0.175 0.000 1.226 345 A CA -0.626 51.516 52.037 0.175 0.000 0.853 345 A CB 0.211 19.270 19.000 0.099 0.000 1.146 345 A HN 0.603 nan 8.150 nan 0.000 0.518 346 I N 4.325 124.982 120.570 0.145 0.000 2.496 346 I HA 0.208 4.378 4.170 0.000 0.000 0.285 346 I C -1.661 174.508 176.117 0.086 0.000 1.080 346 I CA -2.056 59.297 61.300 0.088 0.000 1.404 346 I CB 0.483 38.486 38.000 0.006 0.000 1.403 346 I HN 0.494 nan 8.210 nan 0.000 0.539 347 P HA 0.086 nan 4.420 nan 0.000 0.266 347 P C -0.543 176.870 177.300 0.188 0.000 1.195 347 P CA -0.217 62.952 63.100 0.115 0.000 0.768 347 P CB 0.735 32.484 31.700 0.082 0.000 0.838 348 K N 2.401 122.874 120.400 0.122 0.000 2.237 348 K HA 0.361 4.681 4.320 0.000 0.000 0.270 348 K C 0.345 176.973 176.600 0.047 0.000 1.015 348 K CA -0.611 55.752 56.287 0.125 0.000 0.949 348 K CB 0.574 33.112 32.500 0.064 0.000 0.976 348 K HN 0.446 nan 8.250 nan 0.000 0.472 349 I N 3.377 123.935 120.570 -0.020 0.000 2.312 349 I HA 0.132 4.302 4.170 0.000 0.000 0.291 349 I C 0.006 176.030 176.117 -0.155 0.000 1.031 349 I CA -0.172 61.039 61.300 -0.148 0.000 1.293 349 I CB 0.553 38.391 38.000 -0.271 0.000 1.403 349 I HN 0.339 nan 8.210 nan 0.000 0.484 350 K N 4.903 125.216 120.400 -0.146 0.000 2.318 350 K HA 0.342 4.662 4.320 0.000 0.000 0.249 350 K C -0.852 175.646 176.600 -0.169 0.000 0.942 350 K CA -0.951 55.247 56.287 -0.148 0.000 0.808 350 K CB 2.125 34.580 32.500 -0.074 0.000 1.189 350 K HN 0.542 nan 8.250 nan 0.000 0.428 351 D N 0.314 120.603 120.400 -0.185 0.000 2.451 351 D HA 0.034 4.674 4.640 0.000 0.000 0.259 351 D C 0.327 176.585 176.300 -0.071 0.000 1.201 351 D CA -0.309 53.607 54.000 -0.140 0.000 1.028 351 D CB 0.462 41.188 40.800 -0.123 0.000 1.095 351 D HN 0.277 nan 8.370 nan 0.000 0.539 352 N N -1.093 117.576 118.700 -0.052 0.000 2.571 352 N HA -0.087 4.653 4.740 0.000 0.000 0.189 352 N C 0.975 176.478 175.510 -0.012 0.000 1.154 352 N CA 0.641 53.673 53.050 -0.030 0.000 0.907 352 N CB -0.115 38.356 38.487 -0.025 0.000 0.977 352 N HN 0.528 nan 8.380 nan 0.000 0.449 353 S N -1.947 113.750 115.700 -0.005 0.000 2.539 353 S HA 0.334 4.804 4.470 0.000 0.000 0.221 353 S C 1.372 175.986 174.600 0.023 0.000 0.987 353 S CA 0.372 58.582 58.200 0.017 0.000 0.929 353 S CB 0.641 63.862 63.200 0.035 0.000 0.832 353 S HN 0.293 nan 8.310 nan 0.000 0.492 354 G N 0.940 109.745 108.800 0.008 0.000 2.195 354 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 354 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 354 G C -0.209 174.705 174.900 0.023 0.000 0.984 354 G CA -0.005 45.101 45.100 0.011 0.000 0.633 354 G HN 0.581 nan 8.290 nan 0.000 0.525 355 E N 0.265 120.496 120.200 0.051 0.000 2.414 355 E HA 0.343 4.693 4.350 0.000 0.000 0.263 355 E C 0.557 177.165 176.600 0.014 0.000 1.000 355 E CA -0.108 56.355 56.400 0.105 0.000 0.914 355 E CB 0.696 30.552 29.700 0.260 0.000 0.948 355 E HN 0.432 nan 8.360 nan 0.000 0.444 356 I N 4.628 125.224 120.570 0.043 0.000 2.396 356 I HA 0.002 4.172 4.170 0.000 0.000 0.289 356 I C 1.162 177.233 176.117 -0.075 0.000 1.056 356 I CA 0.088 61.376 61.300 -0.020 0.000 1.365 356 I CB 0.535 38.556 38.000 0.036 0.000 1.407 356 I HN 0.566 nan 8.210 nan 0.000 0.509 357 I N 5.270 125.683 120.570 -0.262 0.000 2.585 357 I HA 0.181 4.351 4.170 0.000 0.000 0.254 357 I C 0.967 177.094 176.117 0.016 0.000 1.129 357 I CA 0.471 61.574 61.300 -0.328 0.000 1.455 357 I CB 0.161 37.827 38.000 -0.556 0.000 1.111 357 I HN 0.680 nan 8.210 nan 0.000 0.433 358 A N 0.210 123.015 122.820 -0.026 0.000 2.605 358 A HA 0.605 4.925 4.320 0.000 0.000 0.294 358 A C -0.461 177.195 177.584 0.119 0.000 1.062 358 A CA -0.457 51.579 52.037 -0.000 0.000 0.682 358 A CB 0.935 19.791 19.000 -0.239 0.000 1.278 358 A HN 0.095 nan 8.150 nan 0.000 0.410 359 T N -0.659 113.985 114.554 0.150 0.000 2.885 359 T HA 0.843 5.193 4.350 0.000 0.000 0.285 359 T C 0.165 174.900 174.700 0.057 0.000 1.019 359 T CA -0.122 62.062 62.100 0.140 0.000 1.010 359 T CB 1.852 70.757 68.868 0.062 0.000 1.022 359 T HN 1.818 nan 8.240 nan 0.000 0.466 360 G N 0.757 109.474 108.800 -0.138 0.000 2.533 360 G HA2 0.728 4.688 3.960 0.000 0.000 0.304 360 G HA3 0.728 4.688 3.960 0.000 0.000 0.304 360 G C -0.623 174.134 174.900 -0.238 0.000 1.263 360 G CA -0.825 43.972 45.100 -0.506 0.000 0.964 360 G HN 1.103 nan 8.290 nan 0.000 0.479 361 T N -2.227 112.205 114.554 -0.203 0.000 2.906 361 T HA 0.681 5.031 4.350 0.000 0.000 0.295 361 T C -1.401 173.310 174.700 0.019 0.000 1.075 361 T CA -0.795 61.269 62.100 -0.059 0.000 1.005 361 T CB 2.077 70.912 68.868 -0.056 0.000 1.136 361 T HN 0.691 nan 8.240 nan 0.000 0.498 362 Y N 0.717 120.993 120.300 -0.039 0.000 2.425 362 Y HA 0.572 5.122 4.550 0.000 0.000 0.344 362 Y C -1.435 174.465 175.900 -0.001 0.000 0.969 362 Y CA -0.826 57.284 58.100 0.018 0.000 1.052 362 Y CB 1.993 40.562 38.460 0.181 0.000 1.215 362 Y HN 0.813 nan 8.280 nan 0.000 0.451 363 D N 4.834 124.738 120.400 -0.827 0.000 2.471 363 D HA 0.123 4.763 4.640 0.000 0.000 0.245 363 D C -0.201 175.544 176.300 -0.925 0.000 1.116 363 D CA -0.152 53.466 54.000 -0.636 0.000 0.853 363 D CB 0.995 41.595 40.800 -0.334 0.000 1.123 363 D HN 0.908 nan 8.370 nan 0.000 0.540 364 N N 2.061 120.405 118.700 -0.594 0.000 2.459 364 N HA -0.135 4.605 4.740 0.000 0.000 0.181 364 N C 1.369 176.809 175.510 -0.117 0.000 1.046 364 N CA 1.180 54.094 53.050 -0.228 0.000 0.904 364 N CB 0.477 39.049 38.487 0.142 0.000 0.964 364 N HN 0.529 nan 8.380 nan 0.000 0.444 365 T N -0.979 113.492 114.554 -0.139 0.000 2.867 365 T HA -0.098 4.252 4.350 0.000 0.000 0.268 365 T C 1.207 175.851 174.700 -0.092 0.000 1.057 365 T CA 1.301 63.349 62.100 -0.088 0.000 1.136 365 T CB -0.279 68.541 68.868 -0.080 0.000 0.874 365 T HN 0.343 nan 8.240 nan 0.000 0.466 366 N N -0.680 117.938 118.700 -0.136 0.000 2.171 366 N HA 0.226 4.966 4.740 0.000 0.000 0.212 366 N C -0.107 175.337 175.510 -0.110 0.000 1.184 366 N CA -0.438 52.546 53.050 -0.111 0.000 0.888 366 N CB 0.109 38.533 38.487 -0.106 0.000 1.038 366 N HN 0.073 nan 8.380 nan 0.000 0.517 367 K N 0.159 120.476 120.400 -0.139 0.000 3.148 367 K HA -0.254 4.066 4.320 0.000 0.000 0.267 367 K C -0.919 175.688 176.600 0.012 0.000 0.996 367 K CA 0.718 57.005 56.287 0.001 0.000 0.737 367 K CB -1.744 30.783 32.500 0.044 0.000 1.308 367 K HN 0.773 nan 8.250 nan 0.000 0.470 368 Q N 0.294 120.005 119.800 -0.148 0.000 2.356 368 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 368 Q C -0.795 175.193 176.000 -0.021 0.000 1.058 368 Q CA -0.882 54.894 55.803 -0.046 0.000 0.802 368 Q CB 1.266 29.960 28.738 -0.073 0.000 1.303 368 Q HN 0.315 nan 8.270 nan 0.000 0.444 369 I N 2.482 123.109 120.570 0.094 0.000 2.385 369 I HA 0.342 4.512 4.170 0.000 0.000 0.294 369 I C -0.406 175.686 176.117 -0.042 0.000 0.988 369 I CA -0.501 60.832 61.300 0.055 0.000 1.265 369 I CB 2.102 40.143 38.000 0.068 0.000 1.388 369 I HN 0.589 nan 8.210 nan 0.000 0.480 370 T N 5.210 119.687 114.554 -0.129 0.000 2.809 370 T HA 0.422 4.772 4.350 0.000 0.000 0.284 370 T C -0.880 173.695 174.700 -0.208 0.000 0.992 370 T CA -0.388 61.649 62.100 -0.106 0.000 0.957 370 T CB 0.410 69.234 68.868 -0.072 0.000 0.942 370 T HN 0.178 nan 8.240 nan 0.000 0.439 371 Y N 1.762 121.993 120.300 -0.115 0.000 2.330 371 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 371 Y C 1.005 176.710 175.900 -0.325 0.000 1.036 371 Y CA -0.549 57.418 58.100 -0.221 0.000 1.125 371 Y CB 1.450 39.726 38.460 -0.306 0.000 1.194 371 Y HN 0.465 nan 8.280 nan 0.000 0.469 372 T N 5.401 119.900 114.554 -0.093 0.000 2.772 372 T HA 0.368 4.718 4.350 0.000 0.000 0.288 372 T C -0.567 174.074 174.700 -0.097 0.000 0.994 372 T CA -0.648 61.404 62.100 -0.081 0.000 0.951 372 T CB -0.024 68.847 68.868 0.006 0.000 0.933 372 T HN 0.244 nan 8.240 nan 0.000 0.447 373 F N 2.674 122.698 119.950 0.123 0.000 2.471 373 F HA 0.338 4.865 4.527 0.000 0.000 0.353 373 F C 1.813 177.681 175.800 0.113 0.000 1.113 373 F CA -0.505 57.564 58.000 0.115 0.000 1.262 373 F CB 0.674 39.741 39.000 0.110 0.000 1.146 373 F HN 0.521 nan 8.300 nan 0.000 0.578 374 T N -2.198 112.547 114.554 0.319 0.000 2.888 374 T HA 0.178 4.528 4.350 0.000 0.000 0.283 374 T C 0.743 175.598 174.700 0.258 0.000 1.013 374 T CA -0.784 61.459 62.100 0.239 0.000 0.938 374 T CB 0.732 69.725 68.868 0.208 0.000 1.298 374 T HN 0.460 nan 8.240 nan 0.000 0.580 375 D N -0.838 119.685 120.400 0.206 0.000 2.351 375 D HA -0.047 4.593 4.640 0.000 0.000 0.216 375 D C 1.299 177.728 176.300 0.215 0.000 0.968 375 D CA 0.746 54.848 54.000 0.169 0.000 0.899 375 D CB -0.506 40.365 40.800 0.119 0.000 0.907 375 D HN 0.613 nan 8.370 nan 0.000 0.514 376 Y N 1.522 121.924 120.300 0.169 0.000 2.151 376 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 376 Y C 2.178 178.219 175.900 0.234 0.000 1.166 376 Y CA 1.600 59.848 58.100 0.246 0.000 1.163 376 Y CB -0.320 38.263 38.460 0.205 0.000 0.974 376 Y HN -0.003 nan 8.280 nan 0.000 0.511 377 V N -2.481 117.672 119.914 0.397 0.000 3.078 377 V HA -0.136 3.984 4.120 0.000 0.000 0.265 377 V C 1.016 177.158 176.094 0.079 0.000 1.122 377 V CA 2.107 64.534 62.300 0.210 0.000 1.141 377 V CB -0.491 31.361 31.823 0.048 0.000 0.735 377 V HN 0.328 nan 8.190 nan 0.000 0.498 378 D N 0.376 120.814 120.400 0.062 0.000 2.369 378 D HA 0.233 4.873 4.640 0.000 0.000 0.211 378 D C 1.960 178.214 176.300 -0.076 0.000 1.077 378 D CA 1.085 55.084 54.000 -0.001 0.000 0.842 378 D CB 1.063 41.873 40.800 0.016 0.000 0.947 378 D HN 0.703 nan 8.370 nan 0.000 0.509 379 K N -0.264 120.048 120.400 -0.146 0.000 2.424 379 K HA 0.157 4.477 4.320 0.000 0.000 0.198 379 K C 0.498 176.743 176.600 -0.592 0.000 1.190 379 K CA 0.296 56.354 56.287 -0.382 0.000 0.935 379 K CB 0.228 32.428 32.500 -0.500 0.000 1.087 379 K HN 0.045 nan 8.250 nan 0.000 0.524 380 Y N 1.067 121.206 120.300 -0.267 0.000 2.567 380 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 380 Y C 0.455 176.294 175.900 -0.102 0.000 1.106 380 Y CA -1.213 56.746 58.100 -0.235 0.000 1.157 380 Y CB 1.906 40.105 38.460 -0.435 0.000 1.277 380 Y HN 0.423 nan 8.280 nan 0.000 0.490 381 E N -0.619 119.646 120.200 0.108 0.000 2.410 381 E HA 0.368 4.719 4.350 0.000 0.000 0.269 381 E C -0.935 175.709 176.600 0.073 0.000 0.937 381 E CA -1.318 55.119 56.400 0.062 0.000 0.793 381 E CB 1.396 31.107 29.700 0.019 0.000 1.314 381 E HN 0.514 nan 8.360 nan 0.000 0.447 382 N N -0.065 118.661 118.700 0.043 0.000 2.727 382 N HA -0.172 4.568 4.740 0.000 0.000 0.249 382 N C -1.162 174.374 175.510 0.044 0.000 1.048 382 N CA 0.463 53.533 53.050 0.034 0.000 0.714 382 N CB -1.330 37.174 38.487 0.027 0.000 0.959 382 N HN 0.621 nan 8.380 nan 0.000 0.544 383 I N 0.030 120.636 120.570 0.060 0.000 2.634 383 I HA 0.093 4.263 4.170 0.000 0.000 0.284 383 I C 0.842 176.964 176.117 0.008 0.000 1.124 383 I CA 0.370 61.712 61.300 0.070 0.000 1.417 383 I CB 0.644 38.717 38.000 0.121 0.000 1.396 383 I HN 0.135 nan 8.210 nan 0.000 0.571 384 K N 4.189 124.558 120.400 -0.053 0.000 2.536 384 K HA 0.872 5.193 4.320 0.000 0.000 0.269 384 K C -1.447 174.976 176.600 -0.294 0.000 0.965 384 K CA -0.825 55.367 56.287 -0.157 0.000 0.860 384 K CB 2.553 34.979 32.500 -0.123 0.000 1.423 384 K HN 0.668 nan 8.250 nan 0.000 0.438 385 A N 1.000 123.463 122.820 -0.595 0.000 2.587 385 A HA 0.531 4.851 4.320 0.000 0.000 0.293 385 A C -1.981 175.227 177.584 -0.627 0.000 1.087 385 A CA -0.578 51.069 52.037 -0.650 0.000 0.692 385 A CB 1.475 20.001 19.000 -0.790 0.000 1.291 385 A HN 0.847 nan 8.150 nan 0.000 0.407 386 H N 1.485 120.283 119.070 -0.452 0.000 2.744 386 H HA 0.659 5.215 4.556 0.000 0.000 0.339 386 H C -1.813 173.387 175.328 -0.214 0.000 1.004 386 H CA -0.661 55.204 56.048 -0.304 0.000 1.257 386 H CB 0.933 30.568 29.762 -0.211 0.000 1.552 386 H HN 0.566 nan 8.280 nan 0.000 0.522 387 L N 4.983 126.133 121.223 -0.122 0.000 2.329 387 L HA 0.403 4.744 4.340 0.000 0.000 0.279 387 L C -0.368 176.315 176.870 -0.312 0.000 1.014 387 L CA -0.674 54.040 54.840 -0.209 0.000 0.814 387 L CB 1.978 44.035 42.059 -0.003 0.000 1.257 387 L HN 0.514 nan 8.230 nan 0.000 0.424 388 K N 4.688 124.902 120.400 -0.309 0.000 2.572 388 K HA 0.541 4.861 4.320 0.000 0.000 0.244 388 K C -1.624 174.906 176.600 -0.117 0.000 0.965 388 K CA -0.420 55.729 56.287 -0.230 0.000 0.943 388 K CB 0.818 33.156 32.500 -0.270 0.000 1.154 388 K HN 0.528 nan 8.250 nan 0.000 0.447 389 L N 2.834 124.024 121.223 -0.055 0.000 2.313 389 L HA 0.369 4.709 4.340 0.000 0.000 0.283 389 L C 0.446 177.291 176.870 -0.042 0.000 1.013 389 L CA -0.866 53.973 54.840 -0.002 0.000 0.816 389 L CB 1.761 43.894 42.059 0.123 0.000 1.236 389 L HN 0.506 nan 8.230 nan 0.000 0.419 390 T N 1.606 116.096 114.554 -0.106 0.000 2.899 390 T HA 0.624 4.974 4.350 0.000 0.000 0.284 390 T C -0.109 174.451 174.700 -0.232 0.000 1.004 390 T CA -0.238 61.739 62.100 -0.205 0.000 1.043 390 T CB 0.872 69.596 68.868 -0.239 0.000 1.013 390 T HN 0.833 nan 8.240 nan 0.000 0.518 391 S N 1.893 117.376 115.700 -0.360 0.000 2.587 391 S HA 0.662 5.132 4.470 0.000 0.000 0.269 391 S C -1.979 172.354 174.600 -0.445 0.000 1.154 391 S CA -0.934 57.109 58.200 -0.261 0.000 0.824 391 S CB 0.881 64.086 63.200 0.008 0.000 1.118 391 S HN 0.704 nan 8.310 nan 0.000 0.462 392 Y N -0.043 120.249 120.300 -0.013 0.000 2.605 392 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 392 Y C 0.219 176.136 175.900 0.028 0.000 1.036 392 Y CA -1.504 56.597 58.100 0.003 0.000 1.065 392 Y CB 0.836 39.301 38.460 0.009 0.000 1.288 392 Y HN 0.578 nan 8.280 nan 0.000 0.481 393 I N 1.907 122.608 120.570 0.219 0.000 2.710 393 I HA -0.074 4.096 4.170 0.000 0.000 0.286 393 I C 0.204 176.423 176.117 0.170 0.000 1.181 393 I CA 0.175 61.562 61.300 0.144 0.000 1.430 393 I CB 0.114 38.180 38.000 0.110 0.000 1.367 393 I HN 0.604 nan 8.210 nan 0.000 0.577 394 D N 6.729 127.205 120.400 0.127 0.000 2.393 394 D HA 0.080 4.720 4.640 0.000 0.000 0.232 394 D C 1.042 177.419 176.300 0.128 0.000 1.192 394 D CA -0.198 53.876 54.000 0.123 0.000 0.882 394 D CB 0.657 41.499 40.800 0.070 0.000 1.038 394 D HN 0.384 nan 8.370 nan 0.000 0.499 395 K N 1.199 121.724 120.400 0.209 0.000 2.218 395 K HA -0.162 4.158 4.320 0.000 0.000 0.205 395 K C 1.911 178.589 176.600 0.129 0.000 1.046 395 K CA 1.340 57.777 56.287 0.250 0.000 0.933 395 K CB 0.047 32.737 32.500 0.316 0.000 0.728 395 K HN 0.432 nan 8.250 nan 0.000 0.454 396 S N 0.820 116.413 115.700 -0.178 0.000 2.423 396 S HA -0.093 4.377 4.470 0.000 0.000 0.231 396 S C 1.756 176.199 174.600 -0.262 0.000 1.014 396 S CA 1.029 58.815 58.200 -0.691 0.000 0.965 396 S CB 0.030 62.594 63.200 -1.060 0.000 0.785 396 S HN 0.081 nan 8.310 nan 0.000 0.495 397 K N 0.483 120.816 120.400 -0.112 0.000 2.356 397 K HA 0.361 4.681 4.320 0.000 0.000 0.195 397 K C -0.221 176.383 176.600 0.006 0.000 1.037 397 K CA 0.197 56.453 56.287 -0.052 0.000 1.014 397 K CB 0.726 33.205 32.500 -0.035 0.000 0.815 397 K HN 0.322 nan 8.250 nan 0.000 0.507 398 V N 2.548 122.501 119.914 0.064 0.000 2.384 398 V HA 0.176 4.296 4.120 0.000 0.000 0.257 398 V C -2.075 174.162 176.094 0.239 0.000 0.969 398 V CA -1.013 61.366 62.300 0.130 0.000 0.910 398 V CB 1.203 33.103 31.823 0.129 0.000 1.150 398 V HN 0.022 nan 8.190 nan 0.000 0.481 399 P HA -0.061 nan 4.420 nan 0.000 0.222 399 P C 0.246 177.671 177.300 0.208 0.000 1.153 399 P CA 0.708 63.896 63.100 0.147 0.000 0.798 399 P CB 0.427 32.180 31.700 0.089 0.000 0.796 400 N N 0.403 119.242 118.700 0.233 0.000 2.487 400 N HA 0.203 4.943 4.740 0.000 0.000 0.292 400 N C 0.007 175.680 175.510 0.271 0.000 1.108 400 N CA -0.730 52.454 53.050 0.224 0.000 0.956 400 N CB 0.404 38.960 38.487 0.115 0.000 1.176 400 N HN -0.103 nan 8.380 nan 0.000 0.484 401 N N 1.074 119.930 118.700 0.260 0.000 2.444 401 N HA 0.041 4.781 4.740 0.000 0.000 0.255 401 N C -0.555 174.969 175.510 0.024 0.000 1.255 401 N CA 0.066 53.205 53.050 0.149 0.000 0.933 401 N CB 0.247 38.840 38.487 0.176 0.000 1.143 401 N HN 0.464 nan 8.380 nan 0.000 0.453 402 N N -0.004 118.666 118.700 -0.050 0.000 2.725 402 N HA -0.172 4.568 4.740 0.000 0.000 0.251 402 N C -1.224 174.264 175.510 -0.036 0.000 1.031 402 N CA 0.901 53.926 53.050 -0.042 0.000 0.720 402 N CB -1.777 36.706 38.487 -0.007 0.000 0.930 402 N HN 0.504 nan 8.380 nan 0.000 0.543 403 T N 0.409 114.924 114.554 -0.064 0.000 2.733 403 T HA 0.227 4.577 4.350 0.000 0.000 0.294 403 T C 0.756 175.428 174.700 -0.047 0.000 0.956 403 T CA -0.528 61.549 62.100 -0.039 0.000 0.987 403 T CB 1.424 70.275 68.868 -0.028 0.000 0.920 403 T HN 0.132 nan 8.240 nan 0.000 0.470 404 K N 4.532 124.915 120.400 -0.029 0.000 2.339 404 K HA 0.399 4.719 4.320 0.000 0.000 0.286 404 K C -1.082 175.504 176.600 -0.023 0.000 1.050 404 K CA -0.125 56.147 56.287 -0.026 0.000 0.956 404 K CB -0.001 32.489 32.500 -0.017 0.000 0.990 404 K HN 0.499 nan 8.250 nan 0.000 0.475 405 L N 3.127 124.336 121.223 -0.024 0.000 2.386 405 L HA 0.368 4.708 4.340 0.000 0.000 0.271 405 L C -0.749 176.114 176.870 -0.010 0.000 0.993 405 L CA -1.026 53.803 54.840 -0.019 0.000 0.819 405 L CB 2.022 44.068 42.059 -0.021 0.000 1.294 405 L HN 0.623 nan 8.230 nan 0.000 0.414 406 D N 2.906 123.301 120.400 -0.010 0.000 2.493 406 D HA 0.271 4.911 4.640 0.000 0.000 0.235 406 D C -0.449 175.849 176.300 -0.003 0.000 1.117 406 D CA -0.308 53.690 54.000 -0.002 0.000 0.930 406 D CB 1.046 41.843 40.800 -0.005 0.000 1.010 406 D HN 0.233 nan 8.370 nan 0.000 0.514 407 V N 1.198 121.122 119.914 0.017 0.000 2.614 407 V HA 0.478 4.598 4.120 0.000 0.000 0.291 407 V C 0.098 176.221 176.094 0.048 0.000 1.049 407 V CA -0.503 61.811 62.300 0.023 0.000 1.038 407 V CB 1.341 33.228 31.823 0.107 0.000 0.980 407 V HN 0.427 nan 8.190 nan 0.000 0.481 408 E N 3.163 123.330 120.200 -0.055 0.000 2.234 408 E HA 0.537 4.887 4.350 0.000 0.000 0.266 408 E C -1.988 174.479 176.600 -0.221 0.000 0.877 408 E CA -0.755 55.619 56.400 -0.043 0.000 0.758 408 E CB 1.847 31.510 29.700 -0.061 0.000 1.170 408 E HN 0.800 nan 8.360 nan 0.000 0.415 409 Y N 2.135 122.275 120.300 -0.265 0.000 2.468 409 Y HA 0.497 5.047 4.550 0.000 0.000 0.342 409 Y C -0.162 175.521 175.900 -0.361 0.000 1.021 409 Y CA -0.718 57.069 58.100 -0.521 0.000 1.079 409 Y CB 2.061 39.794 38.460 -1.211 0.000 1.226 409 Y HN 0.338 nan 8.280 nan 0.000 0.460 410 K N 0.820 121.141 120.400 -0.132 0.000 2.477 410 K HA 0.750 5.070 4.320 0.000 0.000 0.255 410 K C -1.440 175.263 176.600 0.171 0.000 0.952 410 K CA -1.034 55.283 56.287 0.050 0.000 0.826 410 K CB 2.496 35.002 32.500 0.011 0.000 1.331 410 K HN 0.506 nan 8.250 nan 0.000 0.437 411 T N 1.418 116.085 114.554 0.187 0.000 2.949 411 T HA 0.566 4.916 4.350 0.000 0.000 0.300 411 T C -0.209 174.503 174.700 0.021 0.000 0.988 411 T CA 0.313 62.488 62.100 0.126 0.000 0.993 411 T CB 1.473 70.431 68.868 0.151 0.000 0.984 411 T HN 0.916 nan 8.240 nan 0.000 0.442 412 A N 3.153 125.962 122.820 -0.019 0.000 5.295 412 A HA -0.180 4.140 4.320 0.000 0.000 0.313 412 A C 0.699 178.294 177.584 0.017 0.000 1.912 412 A CA 0.990 53.014 52.037 -0.022 0.000 0.714 412 A CB -1.531 17.427 19.000 -0.071 0.000 1.319 412 A HN 0.704 nan 8.150 nan 0.000 0.375 413 L N 1.078 122.315 121.223 0.025 0.000 2.653 413 L HA 0.371 4.711 4.340 0.000 0.000 0.231 413 L C 0.772 177.667 176.870 0.042 0.000 1.153 413 L CA 1.234 56.096 54.840 0.036 0.000 0.933 413 L CB -0.017 42.068 42.059 0.043 0.000 1.175 413 L HN 0.497 nan 8.230 nan 0.000 0.473 414 S N -0.951 114.780 115.700 0.053 0.000 2.537 414 S HA 0.806 5.276 4.470 0.000 0.000 0.301 414 S C 0.059 174.712 174.600 0.089 0.000 1.092 414 S CA -0.658 57.585 58.200 0.070 0.000 1.048 414 S CB 2.022 65.272 63.200 0.084 0.000 1.053 414 S HN 0.263 nan 8.310 nan 0.000 0.501 415 S N 0.413 116.163 115.700 0.084 0.000 2.588 415 S HA 0.844 5.314 4.470 0.000 0.000 0.275 415 S C -1.172 173.485 174.600 0.095 0.000 1.130 415 S CA -0.807 57.443 58.200 0.083 0.000 0.855 415 S CB 1.638 64.862 63.200 0.041 0.000 1.116 415 S HN 0.702 nan 8.310 nan 0.000 0.472 416 V N 1.748 121.725 119.914 0.106 0.000 2.971 416 V HA 0.824 4.945 4.120 0.000 0.000 0.309 416 V C -1.866 174.282 176.094 0.091 0.000 1.130 416 V CA -0.618 61.746 62.300 0.107 0.000 0.964 416 V CB 1.997 33.917 31.823 0.161 0.000 1.029 416 V HN 1.299 nan 8.190 nan 0.000 0.427 417 N N 3.736 122.478 118.700 0.070 0.000 2.357 417 N HA 0.703 5.443 4.740 0.000 0.000 0.284 417 N C -1.435 174.106 175.510 0.051 0.000 1.236 417 N CA -0.979 52.110 53.050 0.065 0.000 0.774 417 N CB 2.321 40.831 38.487 0.038 0.000 1.534 417 N HN 0.695 nan 8.380 nan 0.000 0.478 418 K N 0.116 120.547 120.400 0.051 0.000 2.543 418 K HA 0.377 4.698 4.320 0.000 0.000 0.255 418 K C -1.600 175.015 176.600 0.024 0.000 0.934 418 K CA -0.535 55.770 56.287 0.030 0.000 0.810 418 K CB 2.015 34.528 32.500 0.023 0.000 1.315 418 K HN 0.703 nan 8.250 nan 0.000 0.433 419 T N 4.485 119.046 114.554 0.011 0.000 2.767 419 T HA 0.516 4.866 4.350 0.000 0.000 0.288 419 T C -0.319 174.379 174.700 -0.002 0.000 0.963 419 T CA -0.478 61.625 62.100 0.004 0.000 1.019 419 T CB 0.127 68.996 68.868 0.001 0.000 0.923 419 T HN 0.499 nan 8.240 nan 0.000 0.468 420 I N -0.285 120.280 120.570 -0.008 0.000 3.074 420 I HA 0.758 4.928 4.170 0.000 0.000 0.310 420 I C -0.531 175.568 176.117 -0.031 0.000 1.153 420 I CA -0.834 60.455 61.300 -0.018 0.000 0.993 420 I CB 2.074 40.062 38.000 -0.020 0.000 1.237 420 I HN 0.315 nan 8.210 nan 0.000 0.443 421 T N 2.428 116.956 114.554 -0.042 0.000 2.807 421 T HA 0.607 4.957 4.350 0.000 0.000 0.279 421 T C -0.546 174.094 174.700 -0.100 0.000 0.993 421 T CA -0.505 61.559 62.100 -0.060 0.000 0.970 421 T CB 1.598 70.438 68.868 -0.046 0.000 0.950 421 T HN 0.483 nan 8.240 nan 0.000 0.441 422 V N 3.662 123.484 119.914 -0.153 0.000 2.461 422 V HA 0.333 4.453 4.120 0.000 0.000 0.275 422 V C 0.420 176.300 176.094 -0.356 0.000 1.047 422 V CA -0.395 61.737 62.300 -0.280 0.000 0.955 422 V CB 1.020 32.621 31.823 -0.371 0.000 0.988 422 V HN 0.850 nan 8.190 nan 0.000 0.471 423 E N 4.399 124.395 120.200 -0.341 0.000 2.176 423 E HA 0.469 4.819 4.350 0.000 0.000 0.267 423 E C -1.595 174.832 176.600 -0.289 0.000 0.893 423 E CA -0.554 55.701 56.400 -0.242 0.000 0.761 423 E CB 1.298 30.950 29.700 -0.081 0.000 1.133 423 E HN 0.646 nan 8.360 nan 0.000 0.409 424 Y N 1.676 121.948 120.300 -0.047 0.000 2.534 424 Y HA 0.164 4.714 4.550 0.000 0.000 0.329 424 Y C 0.850 176.853 175.900 0.171 0.000 1.154 424 Y CA -1.145 56.912 58.100 -0.071 0.000 1.192 424 Y CB 1.487 39.895 38.460 -0.086 0.000 1.275 424 Y HN 0.542 nan 8.280 nan 0.000 0.491 425 Q N 1.135 121.318 119.800 0.638 0.000 2.500 425 Q HA 0.408 4.748 4.340 0.000 0.000 0.215 425 Q C -1.463 174.698 176.000 0.268 0.000 1.062 425 Q CA -0.599 55.434 55.803 0.383 0.000 0.996 425 Q CB 0.848 29.796 28.738 0.350 0.000 1.239 425 Q HN 0.510 nan 8.270 nan 0.000 0.578 426 K N -0.003 120.529 120.400 0.220 0.000 2.400 426 K HA 0.543 4.863 4.320 0.000 0.000 0.246 426 K C -2.620 174.090 176.600 0.183 0.000 0.995 426 K CA -2.121 54.264 56.287 0.165 0.000 0.840 426 K CB 1.612 34.193 32.500 0.135 0.000 1.293 426 K HN 0.436 nan 8.250 nan 0.000 0.445 427 P HA 0.054 nan 4.420 nan 0.000 0.272 427 P C -1.089 176.337 177.300 0.210 0.000 1.223 427 P CA -0.344 62.819 63.100 0.105 0.000 0.784 427 P CB 0.443 32.160 31.700 0.028 0.000 0.923 428 N N 1.669 120.545 118.700 0.294 0.000 2.455 428 N HA 0.170 4.910 4.740 0.000 0.000 0.280 428 N C -0.769 174.835 175.510 0.157 0.000 1.055 428 N CA -0.101 53.087 53.050 0.230 0.000 0.961 428 N CB 0.487 39.129 38.487 0.258 0.000 1.121 428 N HN 0.305 nan 8.380 nan 0.000 0.476 429 E N 1.828 122.107 120.200 0.131 0.000 2.256 429 E HA 0.386 4.736 4.350 0.000 0.000 0.267 429 E C -1.316 175.351 176.600 0.113 0.000 0.892 429 E CA -0.634 55.852 56.400 0.143 0.000 0.775 429 E CB 1.351 31.154 29.700 0.172 0.000 1.207 429 E HN 0.647 nan 8.360 nan 0.000 0.420 430 N N 3.356 122.126 118.700 0.116 0.000 2.932 430 N HA 0.076 4.816 4.740 0.000 0.000 0.242 430 N C -0.506 175.045 175.510 0.068 0.000 1.351 430 N CA -0.353 52.743 53.050 0.077 0.000 0.785 430 N CB 0.196 38.727 38.487 0.073 0.000 1.501 430 N HN 0.502 nan 8.380 nan 0.000 0.584 431 R N -0.803 119.713 120.500 0.027 0.000 3.974 431 R HA -0.204 4.136 4.340 0.000 0.000 0.376 431 R C 1.284 177.566 176.300 -0.031 0.000 0.241 431 R CA 2.207 58.289 56.100 -0.031 0.000 1.218 431 R CB -2.009 28.286 30.300 -0.008 0.000 1.032 431 R HN 0.714 nan 8.270 nan 0.000 0.547 432 T N -0.382 114.172 114.554 0.001 0.000 3.055 432 T HA 0.350 4.700 4.350 0.000 0.000 0.265 432 T C 0.952 175.785 174.700 0.221 0.000 1.111 432 T CA 0.792 62.954 62.100 0.103 0.000 1.118 432 T CB -0.041 68.871 68.868 0.074 0.000 0.909 432 T HN 0.750 nan 8.240 nan 0.000 0.501 433 A N 2.628 125.538 122.820 0.149 0.000 2.454 433 A HA 0.550 4.870 4.320 0.000 0.000 0.260 433 A C 0.225 177.896 177.584 0.146 0.000 1.106 433 A CA -0.696 51.414 52.037 0.122 0.000 0.780 433 A CB -0.571 18.489 19.000 0.100 0.000 1.044 433 A HN 0.861 nan 8.150 nan 0.000 0.498 434 N N 1.014 119.772 118.700 0.097 0.000 2.521 434 N HA 0.625 5.365 4.740 0.000 0.000 0.269 434 N C -1.025 174.485 175.510 -0.000 0.000 1.079 434 N CA -0.735 52.357 53.050 0.069 0.000 0.980 434 N CB 1.259 39.779 38.487 0.056 0.000 1.667 434 N HN 0.855 nan 8.380 nan 0.000 0.498 435 L N -1.679 119.544 121.223 0.000 0.000 2.892 435 L HA 0.681 5.021 4.340 0.000 0.000 0.269 435 L C -2.064 174.664 176.870 -0.237 0.000 1.058 435 L CA -0.952 53.840 54.840 -0.079 0.000 0.923 435 L CB 2.071 44.087 42.059 -0.071 0.000 1.518 435 L HN 0.890 nan 8.230 nan 0.000 0.402 436 Q N 0.578 120.085 119.800 -0.489 0.000 2.633 436 Q HA 0.778 5.118 4.340 0.000 0.000 0.289 436 Q C -1.740 173.706 176.000 -0.923 0.000 0.940 436 Q CA -0.421 54.625 55.803 -1.261 0.000 0.785 436 Q CB 2.222 30.438 28.738 -0.870 0.000 1.467 436 Q HN 1.043 nan 8.270 nan 0.000 0.401 437 S N 0.581 115.664 115.700 -1.029 0.000 2.565 437 S HA 0.862 5.332 4.470 0.000 0.000 0.269 437 S C -1.192 173.132 174.600 -0.461 0.000 1.153 437 S CA -0.753 57.115 58.200 -0.555 0.000 0.835 437 S CB 2.071 65.080 63.200 -0.318 0.000 1.122 437 S HN 0.843 nan 8.310 nan 0.000 0.462 438 M N 1.318 120.674 119.600 -0.406 0.000 2.413 438 M HA 0.580 5.060 4.480 0.000 0.000 0.287 438 M C -2.320 173.881 176.300 -0.166 0.000 1.186 438 M CA -0.784 54.314 55.300 -0.336 0.000 0.927 438 M CB 1.372 33.727 32.600 -0.408 0.000 1.715 438 M HN 0.792 nan 8.290 nan 0.000 0.478 439 F N 2.152 122.051 119.950 -0.086 0.000 2.443 439 F HA 0.346 4.873 4.527 0.000 0.000 0.353 439 F C 1.230 176.990 175.800 -0.066 0.000 1.101 439 F CA 0.257 58.224 58.000 -0.054 0.000 1.226 439 F CB 1.266 40.248 39.000 -0.030 0.000 1.140 439 F HN 0.761 nan 8.300 nan 0.000 0.557 440 T N -1.148 113.497 114.554 0.152 0.000 3.043 440 T HA 0.231 4.581 4.350 0.000 0.000 0.272 440 T C -0.235 174.476 174.700 0.018 0.000 0.990 440 T CA -0.433 61.689 62.100 0.036 0.000 0.897 440 T CB -0.179 68.672 68.868 -0.028 0.000 1.111 440 T HN 0.569 nan 8.240 nan 0.000 0.529 441 N N -0.326 118.388 118.700 0.024 0.000 3.171 441 N HA 0.520 5.261 4.740 0.000 0.000 0.239 441 N C -2.387 173.094 175.510 -0.047 0.000 1.275 441 N CA -0.816 52.232 53.050 -0.004 0.000 0.920 441 N CB 1.812 40.303 38.487 0.008 0.000 1.554 441 N HN 0.292 nan 8.380 nan 0.000 0.504 442 I N 1.248 121.794 120.570 -0.041 0.000 2.607 442 I HA 0.405 4.575 4.170 0.000 0.000 0.290 442 I C -1.778 174.351 176.117 0.021 0.000 1.129 442 I CA -0.537 60.741 61.300 -0.036 0.000 1.042 442 I CB 1.657 39.587 38.000 -0.116 0.000 1.242 442 I HN 0.565 nan 8.210 nan 0.000 0.421 443 D N 5.104 125.551 120.400 0.077 0.000 2.460 443 D HA 0.192 4.832 4.640 0.000 0.000 0.232 443 D C 0.840 177.194 176.300 0.090 0.000 1.079 443 D CA -0.231 53.795 54.000 0.043 0.000 0.864 443 D CB 1.556 42.356 40.800 -0.000 0.000 1.048 443 D HN 0.662 nan 8.370 nan 0.000 0.523 444 T N 0.659 115.269 114.554 0.092 0.000 3.148 444 T HA 0.008 4.358 4.350 0.000 0.000 0.253 444 T C 1.395 176.044 174.700 -0.085 0.000 1.134 444 T CA 0.455 62.663 62.100 0.180 0.000 1.051 444 T CB 0.369 69.359 68.868 0.204 0.000 0.959 444 T HN 0.310 nan 8.240 nan 0.000 0.525 445 K N 1.159 121.441 120.400 -0.196 0.000 2.121 445 K HA 0.110 4.430 4.320 0.000 0.000 0.203 445 K C 2.091 178.356 176.600 -0.557 0.000 1.041 445 K CA 0.642 56.749 56.287 -0.301 0.000 0.969 445 K CB -0.030 32.381 32.500 -0.147 0.000 0.799 445 K HN 0.222 nan 8.250 nan 0.000 0.456 446 N N 0.289 118.762 118.700 -0.378 0.000 2.412 446 N HA -0.050 4.690 4.740 0.000 0.000 0.184 446 N C -1.005 174.306 175.510 -0.331 0.000 1.101 446 N CA 0.441 53.305 53.050 -0.309 0.000 0.881 446 N CB -0.016 38.385 38.487 -0.143 0.000 0.969 446 N HN 0.297 nan 8.380 nan 0.000 0.459 447 H N -1.165 117.779 119.070 -0.209 0.000 2.827 447 H HA -0.145 4.412 4.556 0.000 0.000 0.330 447 H C -0.651 174.322 175.328 -0.592 0.000 1.236 447 H CA 0.849 56.511 56.048 -0.643 0.000 1.165 447 H CB -2.134 27.148 29.762 -0.800 0.000 1.532 447 H HN 0.349 nan 8.280 nan 0.000 0.434 448 T N -2.213 112.324 114.554 -0.028 0.000 2.883 448 T HA 0.788 5.138 4.350 0.000 0.000 0.296 448 T C 0.080 174.897 174.700 0.195 0.000 1.117 448 T CA -0.417 61.737 62.100 0.089 0.000 1.006 448 T CB 2.606 71.485 68.868 0.019 0.000 1.191 448 T HN 0.586 nan 8.240 nan 0.000 0.508 449 V N -1.415 118.553 119.914 0.090 0.000 3.001 449 V HA 0.834 4.954 4.120 0.000 0.000 0.314 449 V C -0.690 175.383 176.094 -0.036 0.000 1.099 449 V CA -1.080 61.157 62.300 -0.105 0.000 0.989 449 V CB 1.716 33.233 31.823 -0.511 0.000 1.040 449 V HN 1.230 nan 8.190 nan 0.000 0.434 450 E N 1.783 121.973 120.200 -0.015 0.000 2.176 450 E HA 0.466 4.816 4.350 0.000 0.000 0.267 450 E C -1.143 175.595 176.600 0.229 0.000 0.893 450 E CA -0.615 55.837 56.400 0.087 0.000 0.761 450 E CB 2.121 31.853 29.700 0.052 0.000 1.133 450 E HN 0.851 nan 8.360 nan 0.000 0.409 451 Q N 2.821 122.767 119.800 0.245 0.000 2.331 451 Q HA 0.333 4.673 4.340 0.000 0.000 0.267 451 Q C -1.357 174.696 176.000 0.088 0.000 1.006 451 Q CA -0.613 55.332 55.803 0.237 0.000 0.818 451 Q CB 1.902 30.774 28.738 0.224 0.000 1.276 451 Q HN 0.478 nan 8.270 nan 0.000 0.450 452 T N 5.072 119.630 114.554 0.006 0.000 2.756 452 T HA 0.492 4.842 4.350 0.000 0.000 0.290 452 T C -0.285 174.330 174.700 -0.142 0.000 0.985 452 T CA -0.291 61.795 62.100 -0.024 0.000 0.955 452 T CB 0.171 68.999 68.868 -0.067 0.000 0.930 452 T HN 0.452 nan 8.240 nan 0.000 0.451 453 I N 3.367 123.914 120.570 -0.038 0.000 2.404 453 I HA 0.363 4.533 4.170 0.000 0.000 0.293 453 I C -0.888 175.288 176.117 0.098 0.000 0.992 453 I CA -1.136 60.121 61.300 -0.071 0.000 1.149 453 I CB 1.372 39.364 38.000 -0.013 0.000 1.315 453 I HN 0.454 nan 8.210 nan 0.000 0.446 454 Y N 6.095 126.296 120.300 -0.165 0.000 2.353 454 Y HA 0.418 4.968 4.550 0.000 0.000 0.340 454 Y C 0.085 175.893 175.900 -0.153 0.000 0.972 454 Y CA -1.266 56.745 58.100 -0.150 0.000 1.157 454 Y CB 0.890 39.239 38.460 -0.185 0.000 1.157 454 Y HN 0.223 nan 8.280 nan 0.000 0.495 455 I N 3.773 124.356 120.570 0.021 0.000 2.321 455 I HA 0.132 4.302 4.170 0.000 0.000 0.291 455 I C 0.902 176.973 176.117 -0.076 0.000 0.998 455 I CA -0.460 60.776 61.300 -0.108 0.000 1.227 455 I CB 0.812 38.612 38.000 -0.333 0.000 1.368 455 I HN 0.783 nan 8.210 nan 0.000 0.466 456 N N 6.510 125.158 118.700 -0.087 0.000 2.738 456 N HA -0.105 4.635 4.740 0.000 0.000 0.249 456 N C -1.715 173.722 175.510 -0.121 0.000 1.047 456 N CA -0.091 52.911 53.050 -0.081 0.000 0.707 456 N CB 0.050 38.527 38.487 -0.017 0.000 0.937 456 N HN 0.441 nan 8.380 nan 0.000 0.545 457 P HA -0.105 nan 4.420 nan 0.000 0.226 457 P C 1.246 178.422 177.300 -0.206 0.000 1.153 457 P CA 0.725 63.724 63.100 -0.169 0.000 0.777 457 P CB 0.104 31.736 31.700 -0.113 0.000 0.794 458 L N -0.989 120.043 121.223 -0.319 0.000 2.591 458 L HA 0.191 4.531 4.340 0.000 0.000 0.228 458 L C 0.748 177.339 176.870 -0.464 0.000 1.133 458 L CA -0.055 54.487 54.840 -0.497 0.000 0.880 458 L CB -0.654 40.830 42.059 -0.959 0.000 1.033 458 L HN -0.108 nan 8.230 nan 0.000 0.450 459 R N -0.814 119.525 120.500 -0.267 0.000 3.333 459 R HA -0.211 4.129 4.340 0.000 0.000 0.256 459 R C -0.867 175.452 176.300 0.031 0.000 1.010 459 R CA 0.298 56.341 56.100 -0.096 0.000 0.680 459 R CB -2.011 28.255 30.300 -0.057 0.000 1.102 459 R HN 0.164 nan 8.270 nan 0.000 0.440 460 Y N -0.309 120.003 120.300 0.020 0.000 2.334 460 Y HA 0.217 4.767 4.550 0.000 0.000 0.325 460 Y C 1.281 177.200 175.900 0.031 0.000 1.308 460 Y CA -1.525 56.589 58.100 0.023 0.000 1.389 460 Y CB 1.079 39.552 38.460 0.022 0.000 1.328 460 Y HN -0.004 nan 8.280 nan 0.000 0.532 461 S N 1.392 117.216 115.700 0.206 0.000 3.363 461 S HA 0.541 5.012 4.470 0.000 0.000 0.267 461 S C -0.377 174.289 174.600 0.110 0.000 1.288 461 S CA -0.747 57.527 58.200 0.125 0.000 0.948 461 S CB -1.254 61.996 63.200 0.083 0.000 1.397 461 S HN 0.641 nan 8.310 nan 0.000 0.493 462 A N 5.820 128.713 122.820 0.121 0.000 2.350 462 A HA 0.452 4.772 4.320 0.000 0.000 0.293 462 A C 0.216 177.846 177.584 0.077 0.000 1.231 462 A CA -0.484 51.611 52.037 0.097 0.000 0.883 462 A CB 0.229 19.281 19.000 0.087 0.000 1.133 462 A HN 0.587 nan 8.150 nan 0.000 0.533 463 K N 2.060 122.501 120.400 0.069 0.000 2.174 463 K HA 0.222 4.542 4.320 0.000 0.000 0.275 463 K C 0.306 176.943 176.600 0.061 0.000 1.015 463 K CA -0.275 56.050 56.287 0.063 0.000 0.933 463 K CB 0.632 33.166 32.500 0.056 0.000 1.025 463 K HN 0.804 nan 8.250 nan 0.000 0.463 464 E N 0.109 120.344 120.200 0.058 0.000 2.269 464 E HA -0.181 4.169 4.350 0.000 0.000 0.223 464 E C -0.808 175.820 176.600 0.047 0.000 1.244 464 E CA 0.516 56.946 56.400 0.050 0.000 0.713 464 E CB -1.647 28.076 29.700 0.039 0.000 1.178 464 E HN 0.506 nan 8.360 nan 0.000 0.370 465 T N 1.322 115.915 114.554 0.064 0.000 2.853 465 T HA 0.192 4.542 4.350 0.000 0.000 0.298 465 T C 0.214 174.974 174.700 0.100 0.000 0.978 465 T CA -0.014 62.120 62.100 0.057 0.000 1.152 465 T CB 0.600 69.481 68.868 0.022 0.000 0.914 465 T HN 0.281 nan 8.240 nan 0.000 0.539 466 N N 2.070 120.803 118.700 0.057 0.000 2.249 466 N HA 0.527 5.267 4.740 0.000 0.000 0.296 466 N C -1.588 173.962 175.510 0.066 0.000 1.051 466 N CA -0.656 52.442 53.050 0.079 0.000 0.815 466 N CB 1.529 40.015 38.487 -0.002 0.000 1.487 466 N HN 0.280 nan 8.380 nan 0.000 0.475 467 V N 3.232 123.225 119.914 0.132 0.000 2.444 467 V HA 0.463 4.583 4.120 0.000 0.000 0.294 467 V C -0.543 175.600 176.094 0.082 0.000 1.022 467 V CA -0.992 61.363 62.300 0.093 0.000 0.850 467 V CB 1.355 33.261 31.823 0.139 0.000 0.992 467 V HN 0.755 nan 8.190 nan 0.000 0.426 468 N N 5.190 123.918 118.700 0.046 0.000 2.372 468 N HA 0.538 5.278 4.740 0.000 0.000 0.291 468 N C -1.299 174.237 175.510 0.043 0.000 1.024 468 N CA -0.410 52.662 53.050 0.038 0.000 0.873 468 N CB 1.755 40.253 38.487 0.018 0.000 1.206 468 N HN 0.624 nan 8.380 nan 0.000 0.486 469 I N 1.735 122.334 120.570 0.048 0.000 2.362 469 I HA 0.175 4.345 4.170 0.000 0.000 0.289 469 I C 0.095 176.242 176.117 0.050 0.000 0.994 469 I CA -0.559 60.772 61.300 0.053 0.000 1.158 469 I CB 1.711 39.749 38.000 0.063 0.000 1.315 469 I HN 0.359 nan 8.210 nan 0.000 0.451 470 S N 3.434 119.164 115.700 0.051 0.000 2.500 470 S HA 0.587 5.057 4.470 0.000 0.000 0.301 470 S C 0.695 175.333 174.600 0.064 0.000 1.092 470 S CA -0.451 57.779 58.200 0.050 0.000 1.030 470 S CB 1.701 64.925 63.200 0.039 0.000 1.031 470 S HN 0.802 nan 8.310 nan 0.000 0.483 471 G N 2.514 111.353 108.800 0.065 0.000 3.042 471 G HA2 0.133 4.093 3.960 0.000 0.000 0.212 471 G HA3 0.133 4.093 3.960 0.000 0.000 0.212 471 G C 0.054 174.995 174.900 0.068 0.000 1.166 471 G CA -0.403 44.745 45.100 0.080 0.000 0.767 471 G HN 0.745 nan 8.290 nan 0.000 0.546 472 N N 1.100 119.831 118.700 0.052 0.000 2.719 472 N HA 0.392 5.132 4.740 0.000 0.000 0.243 472 N C 0.509 176.043 175.510 0.041 0.000 1.104 472 N CA -0.557 52.519 53.050 0.042 0.000 0.981 472 N CB 1.117 39.623 38.487 0.032 0.000 1.290 472 N HN 0.187 nan 8.380 nan 0.000 0.513 473 G N 0.533 109.361 108.800 0.047 0.000 2.477 473 G HA2 0.058 4.018 3.960 0.000 0.000 0.304 473 G HA3 0.058 4.018 3.960 0.000 0.000 0.304 473 G C 0.526 175.443 174.900 0.028 0.000 1.175 473 G CA -0.517 44.607 45.100 0.039 0.000 0.907 473 G HN 0.563 nan 8.290 nan 0.000 0.509 474 D N -1.375 119.036 120.400 0.019 0.000 2.178 474 D HA -0.076 4.564 4.640 0.000 0.000 0.202 474 D C 1.089 177.398 176.300 0.014 0.000 0.974 474 D CA 1.316 55.323 54.000 0.012 0.000 0.841 474 D CB 0.190 40.991 40.800 0.001 0.000 0.953 474 D HN 0.570 nan 8.370 nan 0.000 0.478 475 E N -0.497 119.716 120.200 0.020 0.000 2.876 475 E HA 0.442 4.792 4.350 0.000 0.000 0.208 475 E C 0.320 176.943 176.600 0.038 0.000 0.981 475 E CA -0.381 56.033 56.400 0.024 0.000 1.174 475 E CB 1.519 31.230 29.700 0.018 0.000 1.047 475 E HN 0.304 nan 8.360 nan 0.000 0.477 476 G N 0.868 109.696 108.800 0.046 0.000 2.340 476 G HA2 0.484 4.444 3.960 0.000 0.000 0.299 476 G HA3 0.484 4.444 3.960 0.000 0.000 0.299 476 G C -1.248 173.694 174.900 0.069 0.000 1.291 476 G CA -0.035 45.101 45.100 0.061 0.000 0.841 476 G HN 0.228 nan 8.290 nan 0.000 0.500 477 S N -1.978 113.773 115.700 0.085 0.000 2.615 477 S HA 0.895 5.365 4.470 0.000 0.000 0.268 477 S C -0.444 174.228 174.600 0.121 0.000 1.146 477 S CA 0.431 58.688 58.200 0.094 0.000 0.818 477 S CB 1.538 64.779 63.200 0.069 0.000 1.111 477 S HN 2.245 nan 8.310 nan 0.000 0.465 478 T N -1.465 113.164 114.554 0.125 0.000 2.696 478 T HA 0.772 5.122 4.350 0.000 0.000 0.291 478 T C -1.081 173.682 174.700 0.104 0.000 1.095 478 T CA -0.970 61.216 62.100 0.143 0.000 1.026 478 T CB 0.885 69.856 68.868 0.171 0.000 1.390 478 T HN 0.757 nan 8.240 nan 0.000 0.513 479 I N 1.500 122.126 120.570 0.093 0.000 2.382 479 I HA 0.399 4.569 4.170 0.000 0.000 0.285 479 I C -0.866 175.282 176.117 0.053 0.000 1.007 479 I CA -1.044 60.291 61.300 0.059 0.000 1.142 479 I CB 1.448 39.470 38.000 0.037 0.000 1.289 479 I HN 0.445 nan 8.210 nan 0.000 0.453 480 I N 6.269 126.867 120.570 0.047 0.000 2.339 480 I HA 0.451 4.621 4.170 0.000 0.000 0.290 480 I C -0.365 175.768 176.117 0.027 0.000 0.994 480 I CA -0.094 61.230 61.300 0.041 0.000 1.191 480 I CB 0.924 38.951 38.000 0.045 0.000 1.343 480 I HN 0.651 nan 8.210 nan 0.000 0.458 481 D N 3.411 123.823 120.400 0.020 0.000 3.182 481 D HA 0.119 4.759 4.640 0.000 0.000 0.352 481 D C 0.191 176.495 176.300 0.007 0.000 1.421 481 D CA -0.379 53.628 54.000 0.012 0.000 0.912 481 D CB 0.351 41.156 40.800 0.008 0.000 1.461 481 D HN 0.118 nan 8.370 nan 0.000 0.548 482 D N -0.499 119.903 120.400 0.002 0.000 2.182 482 D HA -0.107 4.533 4.640 0.000 0.000 0.201 482 D C 1.844 178.143 176.300 -0.001 0.000 0.986 482 D CA 2.206 56.205 54.000 -0.001 0.000 0.847 482 D CB -0.293 40.505 40.800 -0.004 0.000 0.942 482 D HN 0.399 nan 8.370 nan 0.000 0.467 483 S N -0.769 114.931 115.700 -0.000 0.000 2.481 483 S HA -0.046 4.424 4.470 0.000 0.000 0.231 483 S C 1.030 175.631 174.600 0.002 0.000 0.996 483 S CA 0.160 58.359 58.200 -0.002 0.000 0.942 483 S CB -0.473 62.725 63.200 -0.004 0.000 0.768 483 S HN -0.025 nan 8.310 nan 0.000 0.520 484 T N 3.449 118.008 114.554 0.009 0.000 2.871 484 T HA 0.275 4.625 4.350 0.000 0.000 0.296 484 T C 0.015 174.721 174.700 0.009 0.000 0.998 484 T CA 0.264 62.373 62.100 0.016 0.000 1.162 484 T CB -0.004 68.879 68.868 0.025 0.000 0.947 484 T HN 0.301 nan 8.240 nan 0.000 0.536 485 I N 4.445 125.021 120.570 0.010 0.000 2.336 485 I HA 0.443 4.613 4.170 0.000 0.000 0.292 485 I C -0.156 175.962 176.117 0.002 0.000 0.991 485 I CA -0.587 60.712 61.300 -0.001 0.000 1.227 485 I CB 1.038 39.035 38.000 -0.005 0.000 1.366 485 I HN 0.468 nan 8.210 nan 0.000 0.466 486 I N 7.044 127.608 120.570 -0.010 0.000 2.466 486 I HA 0.399 4.569 4.170 0.000 0.000 0.289 486 I C -0.478 175.610 176.117 -0.049 0.000 1.026 486 I CA -0.650 60.645 61.300 -0.010 0.000 1.078 486 I CB 1.617 39.617 38.000 -0.001 0.000 1.249 486 I HN 0.359 nan 8.210 nan 0.000 0.429 487 K N 5.295 125.663 120.400 -0.053 0.000 2.371 487 K HA 0.773 5.093 4.320 0.000 0.000 0.251 487 K C -1.289 175.223 176.600 -0.146 0.000 0.934 487 K CA -0.812 55.380 56.287 -0.159 0.000 0.798 487 K CB 3.021 35.429 32.500 -0.153 0.000 1.204 487 K HN 0.271 nan 8.250 nan 0.000 0.427 488 V N 3.168 122.891 119.914 -0.319 0.000 2.588 488 V HA 0.457 4.577 4.120 0.000 0.000 0.304 488 V C -1.383 174.541 176.094 -0.283 0.000 1.042 488 V CA -0.925 61.306 62.300 -0.116 0.000 0.877 488 V CB 1.265 33.050 31.823 -0.063 0.000 0.996 488 V HN 0.590 nan 8.190 nan 0.000 0.425 489 Y N 2.115 122.533 120.300 0.195 0.000 2.485 489 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 489 Y C 0.085 176.087 175.900 0.170 0.000 0.998 489 Y CA -0.971 57.237 58.100 0.180 0.000 1.059 489 Y CB 1.916 40.485 38.460 0.182 0.000 1.234 489 Y HN 0.503 nan 8.280 nan 0.000 0.461 490 K N 1.848 122.374 120.400 0.211 0.000 2.159 490 K HA 0.660 4.980 4.320 0.000 0.000 0.266 490 K C -1.485 175.078 176.600 -0.062 0.000 0.975 490 K CA -0.577 55.611 56.287 -0.166 0.000 0.865 490 K CB 1.068 33.483 32.500 -0.141 0.000 1.087 490 K HN 0.562 nan 8.250 nan 0.000 0.446 491 V N 3.696 123.486 119.914 -0.207 0.000 2.406 491 V HA 0.261 4.381 4.120 0.000 0.000 0.272 491 V C 0.989 177.036 176.094 -0.079 0.000 1.043 491 V CA -0.651 61.633 62.300 -0.026 0.000 0.915 491 V CB 1.005 32.773 31.823 -0.093 0.000 0.988 491 V HN 0.974 nan 8.190 nan 0.000 0.466 492 G N 2.756 111.540 108.800 -0.027 0.000 2.664 492 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 492 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 492 G C 0.525 175.393 174.900 -0.054 0.000 1.225 492 G CA -0.266 44.804 45.100 -0.049 0.000 0.849 492 G HN 0.748 nan 8.290 nan 0.000 0.581 493 D N -0.147 120.226 120.400 -0.045 0.000 2.144 493 D HA -0.101 4.539 4.640 0.000 0.000 0.199 493 D C 1.673 177.951 176.300 -0.036 0.000 0.984 493 D CA 1.205 55.183 54.000 -0.037 0.000 0.834 493 D CB 0.021 40.806 40.800 -0.024 0.000 0.955 493 D HN 0.537 nan 8.370 nan 0.000 0.465 494 N N -0.142 118.535 118.700 -0.039 0.000 2.279 494 N HA 0.060 4.800 4.740 0.000 0.000 0.226 494 N C -0.049 175.432 175.510 -0.049 0.000 1.126 494 N CA -0.122 52.905 53.050 -0.038 0.000 0.846 494 N CB 0.690 39.156 38.487 -0.036 0.000 1.050 494 N HN 0.095 nan 8.380 nan 0.000 0.502 495 Q N 0.628 120.397 119.800 -0.052 0.000 2.312 495 Q HA 0.338 4.678 4.340 0.000 0.000 0.263 495 Q C -1.351 174.625 176.000 -0.040 0.000 0.995 495 Q CA -0.747 55.022 55.803 -0.057 0.000 0.853 495 Q CB 1.040 29.739 28.738 -0.065 0.000 1.300 495 Q HN 0.140 nan 8.270 nan 0.000 0.448 496 N N 3.419 122.100 118.700 -0.032 0.000 2.354 496 N HA 0.367 5.107 4.740 0.000 0.000 0.287 496 N C -0.992 174.503 175.510 -0.025 0.000 1.016 496 N CA -0.382 52.645 53.050 -0.039 0.000 0.871 496 N CB 1.546 40.015 38.487 -0.030 0.000 1.299 496 N HN 0.524 nan 8.380 nan 0.000 0.482 497 L N 2.454 123.614 121.223 -0.106 0.000 2.439 497 L HA 0.289 4.629 4.340 0.000 0.000 0.269 497 L C -1.765 175.080 176.870 -0.041 0.000 1.179 497 L CA -1.364 53.371 54.840 -0.175 0.000 0.828 497 L CB 0.006 41.662 42.059 -0.672 0.000 1.106 497 L HN 0.234 nan 8.230 nan 0.000 0.467 498 P HA 0.074 nan 4.420 nan 0.000 0.276 498 P C -0.264 177.108 177.300 0.120 0.000 1.235 498 P CA -0.325 62.827 63.100 0.087 0.000 0.772 498 P CB 0.569 32.325 31.700 0.093 0.000 0.871 499 D N 0.950 121.400 120.400 0.084 0.000 2.265 499 D HA -0.142 4.498 4.640 0.000 0.000 0.208 499 D C 1.682 177.853 176.300 -0.215 0.000 0.977 499 D CA 1.436 55.485 54.000 0.081 0.000 0.871 499 D CB -0.309 40.615 40.800 0.207 0.000 0.925 499 D HN 0.422 nan 8.370 nan 0.000 0.485 500 S N 0.406 115.822 115.700 -0.473 0.000 2.469 500 S HA -0.238 4.232 4.470 0.000 0.000 0.238 500 S C 1.017 175.432 174.600 -0.308 0.000 0.998 500 S CA 1.061 58.722 58.200 -0.899 0.000 0.957 500 S CB -0.601 62.362 63.200 -0.395 0.000 0.764 500 S HN 0.369 nan 8.310 nan 0.000 0.514 501 N N 0.119 118.699 118.700 -0.200 0.000 2.741 501 N HA -0.218 4.522 4.740 0.000 0.000 0.250 501 N C -0.249 175.075 175.510 -0.311 0.000 1.115 501 N CA 0.741 53.514 53.050 -0.460 0.000 0.724 501 N CB -0.809 37.293 38.487 -0.642 0.000 1.090 501 N HN 0.711 nan 8.380 nan 0.000 0.558 502 R N 0.719 121.132 120.500 -0.145 0.000 2.574 502 R HA 0.447 4.787 4.340 0.000 0.000 0.288 502 R C -1.250 174.921 176.300 -0.216 0.000 1.004 502 R CA -0.749 55.233 56.100 -0.197 0.000 0.895 502 R CB 0.740 30.913 30.300 -0.212 0.000 1.191 502 R HN 0.045 nan 8.270 nan 0.000 0.444 503 I N 5.801 126.155 120.570 -0.359 0.000 2.312 503 I HA 0.158 4.328 4.170 0.000 0.000 0.290 503 I C -0.034 175.790 176.117 -0.489 0.000 1.008 503 I CA -0.296 60.720 61.300 -0.474 0.000 1.226 503 I CB 1.010 38.346 38.000 -1.107 0.000 1.371 503 I HN 0.829 nan 8.210 nan 0.000 0.468 504 Y N 2.378 122.591 120.300 -0.144 0.000 2.482 504 Y HA 0.112 4.662 4.550 0.000 0.000 0.270 504 Y C 0.620 176.495 175.900 -0.042 0.000 1.152 504 Y CA 0.080 58.147 58.100 -0.055 0.000 1.292 504 Y CB 0.495 38.944 38.460 -0.019 0.000 1.070 504 Y HN 0.466 nan 8.280 nan 0.000 0.528 505 D N -1.493 118.913 120.400 0.009 0.000 2.328 505 D HA 0.085 4.725 4.640 0.000 0.000 0.243 505 D C -0.381 175.910 176.300 -0.015 0.000 1.324 505 D CA -0.526 53.493 54.000 0.032 0.000 0.966 505 D CB -0.125 40.700 40.800 0.040 0.000 1.324 505 D HN 0.033 nan 8.370 nan 0.000 0.549 506 Y N 1.133 121.437 120.300 0.006 0.000 2.574 506 Y HA -0.106 4.444 4.550 0.000 0.000 0.294 506 Y C 2.518 178.436 175.900 0.030 0.000 1.142 506 Y CA 1.259 59.315 58.100 -0.074 0.000 1.314 506 Y CB 0.137 38.404 38.460 -0.321 0.000 0.991 506 Y HN 0.400 nan 8.280 nan 0.000 0.555 507 S N -0.720 115.076 115.700 0.160 0.000 2.507 507 S HA -0.153 4.317 4.470 0.000 0.000 0.235 507 S C 1.482 176.107 174.600 0.042 0.000 0.988 507 S CA 0.955 59.226 58.200 0.119 0.000 0.944 507 S CB -0.232 63.015 63.200 0.080 0.000 0.762 507 S HN 0.549 nan 8.310 nan 0.000 0.526 508 E N -0.361 119.813 120.200 -0.044 0.000 2.435 508 E HA 0.110 4.460 4.350 0.000 0.000 0.195 508 E C -0.685 175.644 176.600 -0.452 0.000 1.029 508 E CA 0.327 56.560 56.400 -0.277 0.000 0.865 508 E CB 0.161 29.595 29.700 -0.443 0.000 0.833 508 E HN 0.685 nan 8.360 nan 0.000 0.510 509 Y N 0.299 120.604 120.300 0.008 0.000 2.509 509 Y HA 0.216 4.766 4.550 0.000 0.000 0.341 509 Y C 0.157 176.172 175.900 0.192 0.000 1.038 509 Y CA -1.194 56.945 58.100 0.065 0.000 1.089 509 Y CB 1.031 39.515 38.460 0.040 0.000 1.241 509 Y HN -0.202 nan 8.280 nan 0.000 0.468 510 E N 2.078 122.465 120.200 0.313 0.000 2.257 510 E HA -0.024 4.326 4.350 0.000 0.000 0.278 510 E C -1.081 175.690 176.600 0.284 0.000 1.049 510 E CA -0.446 56.093 56.400 0.230 0.000 0.876 510 E CB 0.504 30.277 29.700 0.122 0.000 1.035 510 E HN 0.531 nan 8.360 nan 0.000 0.419 511 D N 4.450 124.973 120.400 0.204 0.000 2.336 511 D HA 0.020 4.660 4.640 0.000 0.000 0.249 511 D C 0.344 176.593 176.300 -0.085 0.000 1.213 511 D CA -0.309 53.665 54.000 -0.043 0.000 0.870 511 D CB 1.211 41.983 40.800 -0.047 0.000 1.076 511 D HN 0.287 nan 8.370 nan 0.000 0.483 512 V N 1.347 121.186 119.914 -0.124 0.000 3.121 512 V HA 0.276 4.396 4.120 0.000 0.000 0.344 512 V C 0.613 176.597 176.094 -0.182 0.000 1.390 512 V CA -0.526 61.717 62.300 -0.095 0.000 1.177 512 V CB -0.468 31.359 31.823 0.008 0.000 1.163 512 V HN 0.350 nan 8.190 nan 0.000 0.484 513 T N 3.453 117.866 114.554 -0.236 0.000 2.908 513 T HA 0.101 4.451 4.350 0.000 0.000 0.301 513 T C 0.080 174.670 174.700 -0.184 0.000 1.019 513 T CA 0.980 62.941 62.100 -0.231 0.000 1.152 513 T CB -0.196 68.528 68.868 -0.240 0.000 0.966 513 T HN 0.782 nan 8.240 nan 0.000 0.540 514 N N 1.896 120.486 118.700 -0.184 0.000 2.629 514 N HA 0.104 4.844 4.740 0.000 0.000 0.277 514 N C -0.244 175.241 175.510 -0.042 0.000 1.188 514 N CA -0.517 52.456 53.050 -0.127 0.000 0.835 514 N CB 0.969 39.318 38.487 -0.230 0.000 1.420 514 N HN 0.342 nan 8.380 nan 0.000 0.542 515 D N 1.840 122.226 120.400 -0.023 0.000 2.271 515 D HA -0.154 4.486 4.640 0.000 0.000 0.207 515 D C 0.667 176.990 176.300 0.038 0.000 0.983 515 D CA 1.195 55.193 54.000 -0.004 0.000 0.878 515 D CB 0.233 41.025 40.800 -0.014 0.000 0.920 515 D HN 0.620 nan 8.370 nan 0.000 0.479 516 D N -0.544 119.918 120.400 0.103 0.000 2.149 516 D HA -0.162 4.479 4.640 0.000 0.000 0.198 516 D C 1.063 177.400 176.300 0.062 0.000 0.990 516 D CA 0.865 54.929 54.000 0.107 0.000 0.839 516 D CB -0.222 40.694 40.800 0.192 0.000 0.948 516 D HN 0.356 nan 8.370 nan 0.000 0.460 517 Y N -0.121 120.109 120.300 -0.117 0.000 2.470 517 Y HA 0.497 5.047 4.550 0.000 0.000 0.284 517 Y C 0.388 176.204 175.900 -0.141 0.000 1.188 517 Y CA -0.629 57.385 58.100 -0.143 0.000 1.269 517 Y CB -0.246 38.087 38.460 -0.212 0.000 1.094 517 Y HN -0.173 nan 8.280 nan 0.000 0.518 518 A N 0.166 122.998 122.820 0.020 0.000 2.331 518 A HA 0.851 5.171 4.320 0.000 0.000 0.320 518 A C -0.406 177.167 177.584 -0.019 0.000 1.138 518 A CA -0.131 51.899 52.037 -0.011 0.000 0.790 518 A CB 0.707 19.697 19.000 -0.018 0.000 1.206 518 A HN 0.205 nan 8.150 nan 0.000 0.470 519 Q N 2.005 121.794 119.800 -0.019 0.000 2.284 519 Q HA 0.626 4.966 4.340 0.000 0.000 0.269 519 Q C -0.943 175.050 176.000 -0.012 0.000 1.026 519 Q CA -0.676 55.114 55.803 -0.023 0.000 0.831 519 Q CB 0.946 29.662 28.738 -0.038 0.000 1.322 519 Q HN 0.924 nan 8.270 nan 0.000 0.419 520 L N 1.796 123.013 121.223 -0.009 0.000 2.483 520 L HA 0.532 4.872 4.340 0.000 0.000 0.276 520 L C 1.343 178.210 176.870 -0.005 0.000 1.213 520 L CA 0.132 54.971 54.840 -0.003 0.000 0.843 520 L CB 0.656 42.714 42.059 -0.002 0.000 1.107 520 L HN 0.959 nan 8.230 nan 0.000 0.487 521 G N 0.624 109.424 108.800 0.000 0.000 2.532 521 G HA2 0.158 4.118 3.960 0.000 0.000 0.291 521 G HA3 0.158 4.118 3.960 0.000 0.000 0.291 521 G C 0.369 175.269 174.900 -0.001 0.000 1.349 521 G CA -0.436 44.663 45.100 -0.002 0.000 1.038 521 G HN 0.818 nan 8.290 nan 0.000 0.518 522 N N -1.388 117.312 118.700 -0.000 0.000 2.314 522 N HA 0.092 4.832 4.740 0.000 0.000 0.200 522 N C 0.055 175.568 175.510 0.005 0.000 1.135 522 N CA -0.299 52.752 53.050 0.001 0.000 0.835 522 N CB 0.430 38.917 38.487 -0.001 0.000 0.989 522 N HN 0.274 nan 8.380 nan 0.000 0.478 523 N N 0.988 119.693 118.700 0.008 0.000 2.976 523 N HA 0.075 4.815 4.740 0.000 0.000 0.220 523 N C -1.308 174.213 175.510 0.017 0.000 1.428 523 N CA -0.403 52.654 53.050 0.012 0.000 0.748 523 N CB -0.633 37.861 38.487 0.013 0.000 1.484 523 N HN 0.322 nan 8.380 nan 0.000 0.578 524 N N 2.124 120.834 118.700 0.018 0.000 2.714 524 N HA -0.242 4.498 4.740 0.000 0.000 0.252 524 N C -1.445 174.083 175.510 0.030 0.000 1.014 524 N CA 1.474 54.539 53.050 0.025 0.000 0.735 524 N CB -0.721 37.784 38.487 0.029 0.000 0.924 524 N HN 0.739 nan 8.380 nan 0.000 0.540 525 D N -1.643 118.771 120.400 0.025 0.000 2.643 525 D HA 0.569 5.209 4.640 0.000 0.000 0.283 525 D C -0.890 175.423 176.300 0.023 0.000 1.242 525 D CA -0.549 53.467 54.000 0.028 0.000 0.863 525 D CB 1.839 42.654 40.800 0.025 0.000 1.382 525 D HN -0.033 nan 8.370 nan 0.000 0.444 526 V N -0.296 119.634 119.914 0.026 0.000 2.888 526 V HA 0.600 4.720 4.120 0.000 0.000 0.309 526 V C -1.748 174.361 176.094 0.026 0.000 1.114 526 V CA -0.612 61.701 62.300 0.022 0.000 0.940 526 V CB 1.922 33.760 31.823 0.026 0.000 1.021 526 V HN 0.671 nan 8.190 nan 0.000 0.426 527 N N 5.309 124.019 118.700 0.016 0.000 2.321 527 N HA 0.722 5.462 4.740 0.000 0.000 0.299 527 N C -1.228 174.298 175.510 0.026 0.000 1.048 527 N CA -0.488 52.575 53.050 0.021 0.000 0.836 527 N CB 2.120 40.607 38.487 0.000 0.000 1.269 527 N HN 0.604 nan 8.380 nan 0.000 0.486 528 I N 1.250 121.859 120.570 0.064 0.000 2.410 528 I HA 0.239 4.409 4.170 0.000 0.000 0.286 528 I C -0.433 175.729 176.117 0.076 0.000 1.009 528 I CA -0.665 60.659 61.300 0.040 0.000 1.111 528 I CB 1.370 39.420 38.000 0.084 0.000 1.262 528 I HN 0.525 nan 8.210 nan 0.000 0.443 529 N N 5.562 124.264 118.700 0.003 0.000 2.408 529 N HA 0.216 4.956 4.740 0.000 0.000 0.257 529 N C -0.133 175.370 175.510 -0.012 0.000 1.064 529 N CA -0.118 52.966 53.050 0.056 0.000 0.952 529 N CB 0.797 39.300 38.487 0.027 0.000 1.093 529 N HN 0.453 nan 8.380 nan 0.000 0.490 530 F N 2.647 122.578 119.950 -0.032 0.000 2.678 530 F HA 0.266 4.793 4.527 0.000 0.000 0.291 530 F C 1.815 177.573 175.800 -0.071 0.000 1.123 530 F CA 0.863 58.786 58.000 -0.129 0.000 1.395 530 F CB 0.006 38.860 39.000 -0.244 0.000 1.121 530 F HN 0.752 nan 8.300 nan 0.000 0.592 531 G N 0.726 109.618 108.800 0.153 0.000 2.562 531 G HA2 -0.272 3.688 3.960 0.000 0.000 0.250 531 G HA3 -0.272 3.688 3.960 0.000 0.000 0.250 531 G C -0.450 174.508 174.900 0.096 0.000 1.269 531 G CA -0.566 44.597 45.100 0.104 0.000 0.919 531 G HN 0.162 nan 8.290 nan 0.000 0.574 532 N N 1.362 120.112 118.700 0.083 0.000 2.430 532 N HA 0.542 5.282 4.740 0.000 0.000 0.265 532 N C 0.509 176.080 175.510 0.101 0.000 1.100 532 N CA 0.817 53.916 53.050 0.082 0.000 0.961 532 N CB 0.648 39.177 38.487 0.071 0.000 1.075 532 N HN 0.907 nan 8.380 nan 0.000 0.478 533 I N -1.848 118.790 120.570 0.112 0.000 3.074 533 I HA 0.585 4.755 4.170 0.000 0.000 0.310 533 I C -0.675 175.531 176.117 0.149 0.000 1.153 533 I CA -0.955 60.443 61.300 0.162 0.000 0.993 533 I CB 2.557 40.683 38.000 0.209 0.000 1.237 533 I HN 0.202 nan 8.210 nan 0.000 0.443 534 D N 0.203 120.701 120.400 0.164 0.000 2.497 534 D HA 0.210 4.850 4.640 0.000 0.000 0.256 534 D C -0.201 176.154 176.300 0.091 0.000 1.273 534 D CA -0.071 54.001 54.000 0.120 0.000 0.812 534 D CB 0.503 41.360 40.800 0.095 0.000 1.190 534 D HN 0.390 nan 8.370 nan 0.000 0.524 535 S N 0.597 116.370 115.700 0.120 0.000 2.664 535 S HA 0.725 5.195 4.470 0.000 0.000 0.304 535 S C -2.681 171.903 174.600 -0.027 0.000 1.099 535 S CA -1.261 56.934 58.200 -0.009 0.000 1.003 535 S CB 1.935 65.064 63.200 -0.118 0.000 1.092 535 S HN -0.078 nan 8.310 nan 0.000 0.525 536 P HA 0.502 nan 4.420 nan 0.000 0.281 536 P C -1.440 175.689 177.300 -0.285 0.000 1.249 536 P CA -0.256 62.760 63.100 -0.140 0.000 0.810 536 P CB 0.380 31.959 31.700 -0.201 0.000 1.008 537 Y N 0.102 120.360 120.300 -0.070 0.000 2.553 537 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 537 Y C 0.017 175.931 175.900 0.023 0.000 1.019 537 Y CA -0.711 57.408 58.100 0.032 0.000 1.032 537 Y CB 1.563 40.113 38.460 0.150 0.000 1.284 537 Y HN 0.119 nan 8.280 nan 0.000 0.466 538 I N 3.729 124.456 120.570 0.261 0.000 2.433 538 I HA 0.463 4.633 4.170 0.000 0.000 0.292 538 I C -0.918 175.417 176.117 0.364 0.000 1.001 538 I CA -0.540 60.913 61.300 0.255 0.000 1.119 538 I CB 1.519 39.607 38.000 0.147 0.000 1.289 538 I HN 0.366 nan 8.210 nan 0.000 0.438 539 I N 6.065 126.805 120.570 0.283 0.000 2.389 539 I HA 0.346 4.517 4.170 0.000 0.000 0.288 539 I C -0.239 175.989 176.117 0.186 0.000 0.999 539 I CA -0.666 60.780 61.300 0.243 0.000 1.129 539 I CB 1.667 39.793 38.000 0.209 0.000 1.288 539 I HN 0.485 nan 8.210 nan 0.000 0.444 540 K N 6.525 127.021 120.400 0.160 0.000 2.316 540 K HA 0.608 4.928 4.320 0.000 0.000 0.267 540 K C -1.440 175.194 176.600 0.057 0.000 1.025 540 K CA -0.451 55.886 56.287 0.085 0.000 0.896 540 K CB 1.364 33.837 32.500 -0.046 0.000 1.124 540 K HN 0.411 nan 8.250 nan 0.000 0.451 541 V N 6.306 126.263 119.914 0.072 0.000 2.495 541 V HA 0.450 4.570 4.120 0.000 0.000 0.298 541 V C -0.181 175.957 176.094 0.074 0.000 1.031 541 V CA -0.831 61.511 62.300 0.070 0.000 0.871 541 V CB 1.584 33.461 31.823 0.090 0.000 0.988 541 V HN 0.686 nan 8.190 nan 0.000 0.432 542 I N 4.632 125.233 120.570 0.051 0.000 2.382 542 I HA 0.516 4.686 4.170 0.000 0.000 0.285 542 I C 0.140 176.286 176.117 0.049 0.000 1.007 542 I CA 0.001 61.329 61.300 0.046 0.000 1.142 542 I CB 1.737 39.750 38.000 0.022 0.000 1.289 542 I HN 0.757 nan 8.210 nan 0.000 0.453 543 S N 5.714 121.454 115.700 0.067 0.000 2.600 543 S HA 0.617 5.087 4.470 0.000 0.000 0.300 543 S C -0.560 174.081 174.600 0.068 0.000 1.087 543 S CA -1.132 57.110 58.200 0.069 0.000 0.965 543 S CB 2.452 65.712 63.200 0.099 0.000 1.089 543 S HN 0.303 nan 8.310 nan 0.000 0.496 544 K N 0.809 121.238 120.400 0.047 0.000 2.098 544 K HA 0.419 4.739 4.320 0.000 0.000 0.257 544 K C -0.897 175.752 176.600 0.082 0.000 0.999 544 K CA -0.289 56.003 56.287 0.009 0.000 0.924 544 K CB 0.779 33.261 32.500 -0.028 0.000 1.028 544 K HN 0.854 nan 8.250 nan 0.000 0.466 545 Y N -2.121 118.197 120.300 0.030 0.000 2.576 545 Y HA 0.336 4.886 4.550 0.000 0.000 0.346 545 Y C -0.593 175.292 175.900 -0.024 0.000 1.018 545 Y CA -1.729 56.377 58.100 0.010 0.000 1.050 545 Y CB 0.829 39.294 38.460 0.010 0.000 1.280 545 Y HN 0.407 nan 8.280 nan 0.000 0.474 546 D N 4.114 124.624 120.400 0.184 0.000 2.344 546 D HA 0.204 4.844 4.640 0.000 0.000 0.253 546 D C -1.635 174.702 176.300 0.063 0.000 1.255 546 D CA -2.434 51.587 54.000 0.035 0.000 0.894 546 D CB 1.191 42.009 40.800 0.030 0.000 1.067 546 D HN 0.505 nan 8.370 nan 0.000 0.492 547 P HA -0.027 nan 4.420 nan 0.000 0.242 547 P C -0.016 177.179 177.300 -0.174 0.000 1.197 547 P CA 0.325 63.266 63.100 -0.264 0.000 0.765 547 P CB 0.447 31.549 31.700 -0.996 0.000 0.936 548 N N -0.352 118.272 118.700 -0.126 0.000 2.238 548 N HA 0.040 4.780 4.740 0.000 0.000 0.222 548 N C 1.556 177.021 175.510 -0.076 0.000 1.133 548 N CA 0.153 53.145 53.050 -0.098 0.000 0.854 548 N CB 0.281 38.720 38.487 -0.081 0.000 1.041 548 N HN 0.256 nan 8.380 nan 0.000 0.510 549 K N 0.628 120.980 120.400 -0.080 0.000 2.305 549 K HA -0.034 4.287 4.320 0.000 0.000 0.199 549 K C 0.776 177.323 176.600 -0.088 0.000 1.047 549 K CA 0.958 57.205 56.287 -0.066 0.000 0.976 549 K CB -0.446 32.025 32.500 -0.050 0.000 0.765 549 K HN 0.228 nan 8.250 nan 0.000 0.474 550 D N -0.136 120.177 120.400 -0.145 0.000 2.837 550 D HA -0.152 4.488 4.640 0.000 0.000 0.230 550 D C -0.811 175.412 176.300 -0.128 0.000 1.152 550 D CA 1.266 55.175 54.000 -0.150 0.000 0.736 550 D CB -1.106 39.647 40.800 -0.079 0.000 1.084 550 D HN 0.573 nan 8.370 nan 0.000 0.429 551 D N -1.238 119.060 120.400 -0.169 0.000 2.300 551 D HA 0.055 4.695 4.640 0.000 0.000 0.218 551 D C 0.163 176.439 176.300 -0.040 0.000 1.326 551 D CA -0.539 53.440 54.000 -0.035 0.000 0.942 551 D CB -0.280 40.540 40.800 0.034 0.000 1.495 551 D HN -0.005 nan 8.370 nan 0.000 0.545 552 Y N 1.168 121.503 120.300 0.057 0.000 2.315 552 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 552 Y C 2.611 178.558 175.900 0.077 0.000 1.154 552 Y CA 1.946 60.049 58.100 0.004 0.000 1.229 552 Y CB -0.197 38.252 38.460 -0.018 0.000 0.980 552 Y HN 0.499 nan 8.280 nan 0.000 0.540 553 T N -3.672 111.070 114.554 0.312 0.000 3.163 553 T HA -0.086 4.264 4.350 0.000 0.000 0.260 553 T C 1.448 176.224 174.700 0.125 0.000 1.156 553 T CA 1.046 63.267 62.100 0.200 0.000 1.072 553 T CB -0.760 68.198 68.868 0.150 0.000 0.937 553 T HN 0.412 nan 8.240 nan 0.000 0.528 554 T N -0.431 114.179 114.554 0.093 0.000 3.144 554 T HA 0.392 4.742 4.350 0.000 0.000 0.249 554 T C 0.468 175.205 174.700 0.062 0.000 1.089 554 T CA -0.530 61.607 62.100 0.062 0.000 0.989 554 T CB -0.683 68.205 68.868 0.033 0.000 0.992 554 T HN 0.494 nan 8.240 nan 0.000 0.540 555 I N 2.162 122.772 120.570 0.066 0.000 2.291 555 I HA 0.379 4.549 4.170 0.000 0.000 0.290 555 I C -0.145 176.094 176.117 0.205 0.000 1.050 555 I CA -0.447 60.888 61.300 0.058 0.000 1.245 555 I CB 0.920 38.847 38.000 -0.122 0.000 1.405 555 I HN 0.261 nan 8.210 nan 0.000 0.478 556 Q N 6.579 126.513 119.800 0.224 0.000 2.331 556 Q HA 0.454 4.794 4.340 0.000 0.000 0.272 556 Q C -1.508 174.639 176.000 0.244 0.000 1.062 556 Q CA -0.746 55.211 55.803 0.255 0.000 0.806 556 Q CB 2.720 31.534 28.738 0.127 0.000 1.312 556 Q HN 0.620 nan 8.270 nan 0.000 0.431 557 Q N 1.623 121.555 119.800 0.221 0.000 2.356 557 Q HA 0.533 4.873 4.340 0.000 0.000 0.270 557 Q C -1.563 174.448 176.000 0.018 0.000 1.058 557 Q CA -0.427 55.468 55.803 0.153 0.000 0.802 557 Q CB 2.410 31.317 28.738 0.282 0.000 1.303 557 Q HN 0.652 nan 8.270 nan 0.000 0.444 558 T N 2.046 116.621 114.554 0.036 0.000 2.855 558 T HA 0.626 4.976 4.350 0.000 0.000 0.281 558 T C -0.938 173.780 174.700 0.030 0.000 1.007 558 T CA -0.532 61.579 62.100 0.019 0.000 1.009 558 T CB 1.415 70.296 68.868 0.022 0.000 0.983 558 T HN 0.370 nan 8.240 nan 0.000 0.455 559 V N 2.494 122.429 119.914 0.035 0.000 2.656 559 V HA 0.672 4.792 4.120 0.000 0.000 0.307 559 V C -0.242 175.881 176.094 0.049 0.000 1.051 559 V CA -0.765 61.558 62.300 0.039 0.000 0.893 559 V CB 2.243 34.081 31.823 0.024 0.000 0.999 559 V HN 1.021 nan 8.190 nan 0.000 0.426 560 T N 5.318 119.895 114.554 0.039 0.000 2.879 560 T HA 0.524 4.874 4.350 0.000 0.000 0.290 560 T C -0.567 174.148 174.700 0.025 0.000 0.993 560 T CA -0.302 61.821 62.100 0.039 0.000 0.975 560 T CB 1.460 70.349 68.868 0.035 0.000 0.981 560 T HN 0.661 nan 8.240 nan 0.000 0.439 561 M N 3.674 123.289 119.600 0.025 0.000 2.205 561 M HA 0.460 4.940 4.480 0.000 0.000 0.344 561 M C -0.742 175.572 176.300 0.023 0.000 1.085 561 M CA -0.541 54.761 55.300 0.003 0.000 1.001 561 M CB 1.317 33.906 32.600 -0.019 0.000 1.626 561 M HN 0.649 nan 8.290 nan 0.000 0.442 562 Q N 3.737 123.540 119.800 0.005 0.000 2.337 562 Q HA 0.641 4.982 4.340 0.000 0.000 0.266 562 Q C -1.512 174.501 176.000 0.022 0.000 1.023 562 Q CA -0.575 55.234 55.803 0.010 0.000 0.829 562 Q CB 2.021 30.696 28.738 -0.104 0.000 1.306 562 Q HN 0.801 nan 8.270 nan 0.000 0.449 563 T N -0.318 114.285 114.554 0.082 0.000 2.903 563 T HA 0.496 4.846 4.350 0.000 0.000 0.299 563 T C -0.503 174.283 174.700 0.144 0.000 1.093 563 T CA -0.714 61.438 62.100 0.087 0.000 1.002 563 T CB 1.765 70.682 68.868 0.082 0.000 1.127 563 T HN 0.409 nan 8.240 nan 0.000 0.488 564 T N 2.572 117.197 114.554 0.118 0.000 2.771 564 T HA 0.402 4.752 4.350 0.000 0.000 0.291 564 T C 1.403 176.160 174.700 0.094 0.000 0.954 564 T CA -0.692 61.492 62.100 0.139 0.000 1.045 564 T CB 0.183 69.116 68.868 0.108 0.000 0.917 564 T HN 0.723 nan 8.240 nan 0.000 0.484 565 I N 0.747 121.367 120.570 0.084 0.000 3.956 565 I HA 0.418 4.588 4.170 0.000 0.000 0.333 565 I C 0.461 176.595 176.117 0.028 0.000 1.302 565 I CA -0.219 61.106 61.300 0.043 0.000 1.122 565 I CB 0.149 38.164 38.000 0.025 0.000 1.013 565 I HN 0.425 nan 8.210 nan 0.000 0.405 566 N N 0.947 119.670 118.700 0.038 0.000 2.594 566 N HA 0.287 5.027 4.740 0.000 0.000 0.280 566 N C 0.833 176.366 175.510 0.037 0.000 1.156 566 N CA 0.613 53.679 53.050 0.026 0.000 0.831 566 N CB 1.311 39.805 38.487 0.012 0.000 1.379 566 N HN 0.134 nan 8.380 nan 0.000 0.536 567 E N 1.426 121.646 120.200 0.033 0.000 2.204 567 E HA -0.178 4.172 4.350 0.000 0.000 0.194 567 E C 1.600 178.218 176.600 0.030 0.000 0.989 567 E CA 1.979 58.400 56.400 0.035 0.000 0.824 567 E CB -1.204 28.514 29.700 0.030 0.000 0.756 567 E HN 0.730 nan 8.360 nan 0.000 0.477 568 Y N 0.920 121.234 120.300 0.023 0.000 2.314 568 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 568 Y C 2.918 178.830 175.900 0.020 0.000 1.129 568 Y CA 2.388 60.499 58.100 0.019 0.000 1.201 568 Y CB -0.593 37.875 38.460 0.012 0.000 0.999 568 Y HN 0.570 nan 8.280 nan 0.000 0.541 569 T N -5.380 109.187 114.554 0.021 0.000 2.990 569 T HA 0.397 4.747 4.350 0.000 0.000 0.250 569 T C 1.751 176.475 174.700 0.040 0.000 1.041 569 T CA 0.833 62.945 62.100 0.021 0.000 1.010 569 T CB 0.020 68.891 68.868 0.005 0.000 1.003 569 T HN 1.833 nan 8.240 nan 0.000 0.499 570 G N 1.724 110.558 108.800 0.057 0.000 2.159 570 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 570 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 570 G C -0.151 174.837 174.900 0.146 0.000 0.977 570 G CA 0.293 45.455 45.100 0.104 0.000 0.652 570 G HN 0.927 nan 8.290 nan 0.000 0.531 571 E N 0.247 120.479 120.200 0.053 0.000 2.502 571 E HA 0.400 4.750 4.350 0.000 0.000 0.261 571 E C 0.510 177.135 176.600 0.041 0.000 0.974 571 E CA -0.060 56.314 56.400 -0.044 0.000 0.936 571 E CB -0.004 29.651 29.700 -0.075 0.000 0.926 571 E HN 0.687 nan 8.360 nan 0.000 0.459 572 F N 2.362 122.317 119.950 0.009 0.000 2.654 572 F HA 0.747 5.274 4.527 0.000 0.000 0.334 572 F C -0.713 175.094 175.800 0.012 0.000 1.078 572 F CA -1.323 56.684 58.000 0.012 0.000 0.986 572 F CB 1.080 40.089 39.000 0.015 0.000 1.362 572 F HN 0.140 nan 8.300 nan 0.000 0.498 573 R N 0.317 121.008 120.500 0.319 0.000 2.771 573 R HA 0.659 4.999 4.340 0.000 0.000 0.274 573 R C -1.194 175.255 176.300 0.247 0.000 0.987 573 R CA -0.620 55.599 56.100 0.198 0.000 0.908 573 R CB 1.992 32.351 30.300 0.098 0.000 1.213 573 R HN 1.040 nan 8.270 nan 0.000 0.468 574 T N -2.097 112.568 114.554 0.185 0.000 2.906 574 T HA 0.871 5.221 4.350 0.000 0.000 0.295 574 T C -0.928 173.832 174.700 0.101 0.000 1.061 574 T CA -0.877 61.308 62.100 0.142 0.000 1.000 574 T CB 2.334 71.291 68.868 0.149 0.000 1.103 574 T HN 0.580 nan 8.240 nan 0.000 0.486 575 A N 1.513 124.385 122.820 0.087 0.000 2.398 575 A HA 0.810 5.130 4.320 0.000 0.000 0.301 575 A C -0.301 177.335 177.584 0.087 0.000 1.041 575 A CA -0.753 51.336 52.037 0.087 0.000 0.711 575 A CB 1.736 20.795 19.000 0.099 0.000 1.240 575 A HN 0.860 nan 8.150 nan 0.000 0.420 576 S N 0.004 115.755 115.700 0.085 0.000 2.677 576 S HA 0.894 5.364 4.470 0.000 0.000 0.304 576 S C -1.512 173.166 174.600 0.130 0.000 1.108 576 S CA -0.330 57.922 58.200 0.086 0.000 0.944 576 S CB 1.323 64.548 63.200 0.041 0.000 1.127 576 S HN 0.641 nan 8.310 nan 0.000 0.511 577 Y N 0.679 120.954 120.300 -0.041 0.000 2.592 577 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 577 Y C -1.625 174.220 175.900 -0.092 0.000 1.136 577 Y CA -0.708 57.350 58.100 -0.070 0.000 1.042 577 Y CB 1.771 40.177 38.460 -0.090 0.000 1.325 577 Y HN 0.891 nan 8.280 nan 0.000 0.457 578 D N 1.175 121.565 120.400 -0.016 0.000 2.602 578 D HA 0.455 5.095 4.640 0.000 0.000 0.236 578 D C -1.882 174.339 176.300 -0.132 0.000 1.209 578 D CA -0.774 53.188 54.000 -0.064 0.000 0.831 578 D CB 1.627 42.388 40.800 -0.066 0.000 1.478 578 D HN 0.297 nan 8.370 nan 0.000 0.438 579 N N -0.331 118.198 118.700 -0.286 0.000 2.229 579 N HA 0.608 5.348 4.740 0.000 0.000 0.298 579 N C -1.300 174.059 175.510 -0.252 0.000 1.114 579 N CA -0.504 52.276 53.050 -0.449 0.000 0.776 579 N CB 2.298 40.139 38.487 -1.077 0.000 1.501 579 N HN 0.525 nan 8.380 nan 0.000 0.474 580 T N 1.209 115.766 114.554 0.004 0.000 2.876 580 T HA 0.445 4.795 4.350 0.000 0.000 0.289 580 T C 0.387 175.289 174.700 0.336 0.000 1.014 580 T CA -0.558 61.680 62.100 0.230 0.000 0.986 580 T CB 1.475 70.413 68.868 0.117 0.000 1.021 580 T HN 0.207 nan 8.240 nan 0.000 0.458 581 I N 2.563 123.342 120.570 0.347 0.000 2.634 581 I HA 0.514 4.684 4.170 0.000 0.000 0.284 581 I C 0.664 176.891 176.117 0.183 0.000 1.124 581 I CA -0.183 61.245 61.300 0.214 0.000 1.417 581 I CB 0.537 38.565 38.000 0.045 0.000 1.396 581 I HN 0.779 nan 8.210 nan 0.000 0.571 582 A N 6.627 129.532 122.820 0.141 0.000 2.479 582 A HA 0.948 5.268 4.320 0.000 0.000 0.296 582 A C -1.035 176.652 177.584 0.172 0.000 1.121 582 A CA -0.431 51.675 52.037 0.114 0.000 0.743 582 A CB 2.130 21.178 19.000 0.081 0.000 1.323 582 A HN 0.630 nan 8.150 nan 0.000 0.415 583 F N -0.977 119.017 119.950 0.074 0.000 2.741 583 F HA 0.811 5.338 4.527 0.000 0.000 0.311 583 F C -0.426 175.454 175.800 0.133 0.000 1.149 583 F CA -0.251 57.793 58.000 0.075 0.000 0.930 583 F CB 1.040 40.029 39.000 -0.018 0.000 1.312 583 F HN 0.966 nan 8.300 nan 0.000 0.450 584 S N -0.193 115.708 115.700 0.335 0.000 2.638 584 S HA 0.925 5.395 4.470 0.000 0.000 0.274 584 S C -0.971 173.759 174.600 0.217 0.000 1.157 584 S CA -0.221 58.073 58.200 0.157 0.000 0.826 584 S CB 1.665 64.878 63.200 0.023 0.000 1.139 584 S HN 1.348 nan 8.310 nan 0.000 0.474 585 T N -1.508 113.114 114.554 0.113 0.000 2.907 585 T HA 0.861 5.211 4.350 0.000 0.000 0.290 585 T C -0.509 174.191 174.700 0.001 0.000 1.066 585 T CA -0.742 61.406 62.100 0.081 0.000 1.012 585 T CB 1.478 70.412 68.868 0.110 0.000 1.184 585 T HN 0.688 nan 8.240 nan 0.000 0.522 586 S N 0.484 116.179 115.700 -0.008 0.000 2.570 586 S HA 0.881 5.351 4.470 0.000 0.000 0.286 586 S C -0.778 173.805 174.600 -0.028 0.000 1.099 586 S CA -0.881 57.299 58.200 -0.033 0.000 0.913 586 S CB 1.746 64.928 63.200 -0.030 0.000 1.085 586 S HN 1.191 nan 8.310 nan 0.000 0.480 587 S N 0.007 115.668 115.700 -0.064 0.000 2.588 587 S HA 0.901 5.371 4.470 0.000 0.000 0.275 587 S C -0.634 173.896 174.600 -0.116 0.000 1.130 587 S CA -0.976 57.176 58.200 -0.080 0.000 0.855 587 S CB 1.792 64.928 63.200 -0.107 0.000 1.116 587 S HN 1.055 nan 8.310 nan 0.000 0.472 588 G N 1.340 110.077 108.800 -0.105 0.000 2.753 588 G HA2 0.581 4.541 3.960 0.000 0.000 0.282 588 G HA3 0.581 4.541 3.960 0.000 0.000 0.282 588 G C -1.243 173.563 174.900 -0.158 0.000 1.512 588 G CA -0.816 44.198 45.100 -0.143 0.000 1.076 588 G HN 0.832 nan 8.290 nan 0.000 0.545 589 Q N 1.522 121.208 119.800 -0.189 0.000 2.337 589 Q HA 0.824 5.164 4.340 0.000 0.000 0.266 589 Q C -0.132 175.761 176.000 -0.178 0.000 1.023 589 Q CA -1.200 54.511 55.803 -0.154 0.000 0.829 589 Q CB 2.897 31.569 28.738 -0.111 0.000 1.306 589 Q HN 0.562 nan 8.270 nan 0.000 0.449 590 G N 0.962 109.650 108.800 -0.187 0.000 2.733 590 G HA2 0.584 4.544 3.960 0.000 0.000 0.288 590 G HA3 0.584 4.544 3.960 0.000 0.000 0.288 590 G C -1.748 173.057 174.900 -0.158 0.000 1.373 590 G CA -0.660 44.313 45.100 -0.210 0.000 0.895 590 G HN 0.717 nan 8.290 nan 0.000 0.479 591 Q N -0.875 118.853 119.800 -0.121 0.000 2.418 591 Q HA 0.687 5.027 4.340 0.000 0.000 0.282 591 Q C -1.146 174.866 176.000 0.019 0.000 1.044 591 Q CA -1.050 54.720 55.803 -0.055 0.000 0.813 591 Q CB 2.260 30.967 28.738 -0.051 0.000 1.428 591 Q HN 1.284 nan 8.270 nan 0.000 0.402 592 G N 1.598 110.422 108.800 0.039 0.000 2.742 592 G HA2 0.465 4.425 3.960 0.000 0.000 0.296 592 G HA3 0.465 4.425 3.960 0.000 0.000 0.296 592 G C -1.773 173.177 174.900 0.083 0.000 1.436 592 G CA -0.590 44.563 45.100 0.087 0.000 0.928 592 G HN 0.577 nan 8.290 nan 0.000 0.520 593 D N 0.178 120.668 120.400 0.149 0.000 2.168 593 D HA 0.526 5.166 4.640 0.000 0.000 0.246 593 D C 0.871 177.303 176.300 0.221 0.000 1.050 593 D CA -0.081 54.011 54.000 0.153 0.000 0.857 593 D CB 1.699 42.544 40.800 0.076 0.000 1.169 593 D HN 0.667 nan 8.370 nan 0.000 0.453 594 L N 2.151 123.489 121.223 0.192 0.000 2.367 594 L HA 0.413 4.753 4.340 0.000 0.000 0.275 594 L C -1.522 175.328 176.870 -0.033 0.000 1.129 594 L CA -1.163 53.679 54.840 0.003 0.000 0.839 594 L CB -1.205 40.848 42.059 -0.010 0.000 1.133 594 L HN 0.334 nan 8.230 nan 0.000 0.453 595 P HA 0.000 nan 4.420 nan 0.000 0.216 595 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 595 P CB 0.000 31.651 31.700 -0.081 0.000 0.726