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 2bva_1_B DATA FIRST_RESID 301 DATA SEQUENCE HEQFRAALQL VVDPGDPRSY LDNFIKIGEG XXXIVCIATV RSSGKLVAVK DATA SEQUENCE KMDLXXXXXX XLLFNEVVIM RDYQHENVVE MYNSYLVGDE LWVVMEFLEG DATA SEQUENCE GALTDIVTHT RMNEEQIAAV CLAVLQALSV LHAQGVIHRD IKSDSILLTH DATA SEQUENCE DGRVKLSDFG FCAQVXXEVP RRKXLVGTPY WMAPELISRL PYGPEVDIWS DATA SEQUENCE LGIMVIEMVD GEPPYFNEPP LKAMKMIRDN LPPRLKNLHK VSPSLKGFLD DATA SEQUENCE RLLVRDPAQR ATAAELLKHP FLAKAGPPAS IVPLMRQ 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 301 H HA 0.000 nan 4.556 nan 0.000 0.296 301 H C 0.000 175.315 175.328 -0.021 0.000 0.993 301 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 301 H CB 0.000 29.740 29.762 -0.037 0.000 1.292 302 E N 0.120 120.224 120.200 -0.159 0.000 2.158 302 E HA -0.110 4.242 4.350 0.002 0.000 0.191 302 E C 1.730 178.163 176.600 -0.279 0.000 0.982 302 E CA 1.403 57.686 56.400 -0.195 0.000 0.823 302 E CB 0.308 29.907 29.700 -0.167 0.000 0.766 302 E HN 0.439 nan 8.360 nan 0.000 0.468 303 Q N -1.533 117.935 119.800 -0.554 0.000 2.488 303 Q HA -0.044 4.297 4.340 0.002 0.000 0.211 303 Q C 1.667 177.561 176.000 -0.178 0.000 0.967 303 Q CA 1.292 56.892 55.803 -0.338 0.000 0.926 303 Q CB -1.077 27.445 28.738 -0.360 0.000 0.992 303 Q HN 0.516 nan 8.270 nan 0.000 0.506 304 F N 0.328 120.200 119.950 -0.131 0.000 2.667 304 F HA 0.450 4.978 4.527 0.002 0.000 0.288 304 F C 2.313 178.035 175.800 -0.130 0.000 1.086 304 F CA 0.341 58.259 58.000 -0.137 0.000 1.297 304 F CB -0.363 38.594 39.000 -0.072 0.000 1.059 304 F HN 0.413 nan 8.300 nan 0.000 0.624 305 R N 1.451 121.921 120.500 -0.052 0.000 2.091 305 R HA -0.101 4.240 4.340 0.002 0.000 0.238 305 R C 2.210 178.507 176.300 -0.004 0.000 1.136 305 R CA 1.704 57.802 56.100 -0.003 0.000 0.959 305 R CB -0.679 29.629 30.300 0.013 0.000 0.856 305 R HN 0.439 nan 8.270 nan 0.000 0.437 306 A N 0.006 122.803 122.820 -0.038 0.000 2.209 306 A HA 0.165 4.486 4.320 0.002 0.000 0.212 306 A C 2.041 179.612 177.584 -0.021 0.000 1.158 306 A CA 1.005 53.028 52.037 -0.024 0.000 0.742 306 A CB -0.265 18.709 19.000 -0.043 0.000 0.790 306 A HN 0.582 nan 8.150 nan 0.000 0.472 307 A N -0.367 122.412 122.820 -0.068 0.000 1.911 307 A HA 0.187 4.508 4.320 0.002 0.000 0.212 307 A C 1.993 179.634 177.584 0.095 0.000 1.189 307 A CA 0.883 52.871 52.037 -0.082 0.000 0.639 307 A CB -0.448 18.336 19.000 -0.360 0.000 0.839 307 A HN 0.405 nan 8.150 nan 0.000 0.449 308 L N -0.533 120.746 121.223 0.093 0.000 1.990 308 L HA -0.316 4.025 4.340 0.002 0.000 0.213 308 L C 3.410 180.393 176.870 0.189 0.000 1.072 308 L CA 2.261 57.263 54.840 0.270 0.000 0.755 308 L CB -0.794 41.381 42.059 0.193 0.000 0.889 308 L HN 0.586 nan 8.230 nan 0.000 0.432 309 Q N -0.173 119.695 119.800 0.114 0.000 2.224 309 Q HA -0.285 4.057 4.340 0.002 0.000 0.213 309 Q C 2.011 178.068 176.000 0.094 0.000 0.998 309 Q CA 2.647 58.503 55.803 0.088 0.000 0.895 309 Q CB -1.250 27.519 28.738 0.051 0.000 0.926 309 Q HN 0.647 nan 8.270 nan 0.000 0.417 310 L N -0.446 120.842 121.223 0.108 0.000 2.209 310 L HA 0.036 4.377 4.340 0.002 0.000 0.207 310 L C 1.258 178.197 176.870 0.115 0.000 1.094 310 L CA 0.542 55.443 54.840 0.101 0.000 0.790 310 L CB 0.569 42.685 42.059 0.095 0.000 0.932 310 L HN 0.356 nan 8.230 nan 0.000 0.447 311 V N -0.395 119.617 119.914 0.164 0.000 2.955 311 V HA 0.286 4.407 4.120 0.002 0.000 0.379 311 V C -0.021 176.098 176.094 0.041 0.000 1.288 311 V CA -0.186 62.172 62.300 0.097 0.000 1.358 311 V CB 0.204 32.080 31.823 0.090 0.000 1.406 311 V HN -0.041 nan 8.190 nan 0.000 0.569 312 V N -0.638 119.311 119.914 0.058 0.000 3.114 312 V HA 0.472 4.593 4.120 0.002 0.000 0.308 312 V C -0.892 175.227 176.094 0.041 0.000 1.168 312 V CA -0.839 61.485 62.300 0.040 0.000 1.015 312 V CB 2.850 34.727 31.823 0.090 0.000 1.050 312 V HN 0.337 nan 8.190 nan 0.000 0.433 313 D N 3.357 123.758 120.400 0.001 0.000 2.357 313 D HA 0.373 5.015 4.640 0.002 0.000 0.242 313 D C -2.387 174.045 176.300 0.220 0.000 1.153 313 D CA -0.862 53.166 54.000 0.047 0.000 0.918 313 D CB 1.049 41.754 40.800 -0.159 0.000 1.181 313 D HN 0.319 nan 8.370 nan 0.000 0.435 314 P HA 0.373 nan 4.420 nan 0.000 0.286 314 P C 0.380 177.781 177.300 0.168 0.000 1.292 314 P CA -0.226 62.983 63.100 0.183 0.000 0.842 314 P CB 1.113 32.878 31.700 0.108 0.000 1.207 315 G N 0.418 109.243 108.800 0.041 0.000 2.569 315 G HA2 -0.140 3.822 3.960 0.002 0.000 0.259 315 G HA3 -0.140 3.822 3.960 0.002 0.000 0.259 315 G C -1.025 173.750 174.900 -0.207 0.000 1.263 315 G CA 0.310 45.373 45.100 -0.063 0.000 0.928 315 G HN 0.915 nan 8.290 nan 0.000 0.572 316 D N 1.005 121.254 120.400 -0.251 0.000 2.481 316 D HA 0.471 5.112 4.640 0.002 0.000 0.246 316 D C -2.307 173.788 176.300 -0.341 0.000 1.109 316 D CA -1.757 52.042 54.000 -0.336 0.000 0.845 316 D CB 1.831 42.479 40.800 -0.252 0.000 1.160 316 D HN 0.310 nan 8.370 nan 0.000 0.534 317 P HA 0.182 nan 4.420 nan 0.000 0.249 317 P C -0.033 177.324 177.300 0.094 0.000 1.737 317 P CA -0.081 62.870 63.100 -0.250 0.000 1.128 317 P CB -0.128 31.421 31.700 -0.252 0.000 1.942 318 R N 0.670 121.233 120.500 0.106 0.000 2.617 318 R HA 0.299 4.640 4.340 0.002 0.000 0.432 318 R C 0.431 176.806 176.300 0.125 0.000 1.018 318 R CA 0.021 56.260 56.100 0.231 0.000 1.077 318 R CB 0.467 30.784 30.300 0.029 0.000 1.394 318 R HN 0.120 nan 8.270 nan 0.000 0.608 319 S N -1.249 114.536 115.700 0.142 0.000 2.617 319 S HA 0.136 4.607 4.470 0.002 0.000 0.278 319 S C -0.039 174.647 174.600 0.143 0.000 1.082 319 S CA -0.195 58.073 58.200 0.114 0.000 1.228 319 S CB 0.273 63.528 63.200 0.091 0.000 1.130 319 S HN 0.429 nan 8.310 nan 0.000 0.621 320 Y N 1.469 121.802 120.300 0.054 0.000 2.449 320 Y HA 0.527 5.079 4.550 0.002 0.000 0.254 320 Y C 0.388 176.312 175.900 0.040 0.000 1.140 320 Y CA 0.139 58.263 58.100 0.039 0.000 1.272 320 Y CB 0.434 38.914 38.460 0.033 0.000 1.114 320 Y HN 0.145 nan 8.280 nan 0.000 0.525 321 L N -0.620 120.704 121.223 0.168 0.000 2.397 321 L HA 0.294 4.635 4.340 0.002 0.000 0.266 321 L C 0.544 177.492 176.870 0.131 0.000 1.040 321 L CA -0.479 54.432 54.840 0.118 0.000 0.800 321 L CB 1.060 43.153 42.059 0.056 0.000 1.324 321 L HN -0.066 nan 8.230 nan 0.000 0.469 322 D N -1.085 119.386 120.400 0.118 0.000 3.084 322 D HA 0.134 4.775 4.640 0.002 0.000 0.294 322 D C -0.286 176.111 176.300 0.162 0.000 1.165 322 D CA 0.512 54.576 54.000 0.106 0.000 1.008 322 D CB 0.572 41.402 40.800 0.050 0.000 1.266 322 D HN 0.392 nan 8.370 nan 0.000 0.449 323 N N -0.302 118.499 118.700 0.168 0.000 2.269 323 N HA 0.407 5.148 4.740 0.002 0.000 0.304 323 N C -1.073 174.625 175.510 0.314 0.000 1.072 323 N CA -0.393 52.786 53.050 0.215 0.000 0.802 323 N CB 1.999 40.552 38.487 0.110 0.000 1.348 323 N HN -0.085 nan 8.380 nan 0.000 0.484 324 F N 0.731 120.689 119.950 0.012 0.000 2.457 324 F HA 0.687 5.215 4.527 0.002 0.000 0.330 324 F C 0.157 175.959 175.800 0.004 0.000 1.069 324 F CA -0.839 57.172 58.000 0.017 0.000 1.009 324 F CB 1.293 40.317 39.000 0.039 0.000 1.276 324 F HN 0.044 nan 8.300 nan 0.000 0.492 325 I N 0.956 121.615 120.570 0.149 0.000 2.739 325 I HA 0.195 4.366 4.170 0.002 0.000 0.287 325 I C -0.712 175.418 176.117 0.022 0.000 1.558 325 I CA -0.673 60.667 61.300 0.066 0.000 1.050 325 I CB 1.801 39.807 38.000 0.009 0.000 1.432 325 I HN 0.576 nan 8.210 nan 0.000 0.432 326 K N 5.951 126.371 120.400 0.033 0.000 2.322 326 K HA 0.544 4.865 4.320 0.002 0.000 0.283 326 K C 0.060 176.646 176.600 -0.023 0.000 1.042 326 K CA 0.060 56.350 56.287 0.005 0.000 0.958 326 K CB 0.541 33.054 32.500 0.022 0.000 0.984 326 K HN 0.638 nan 8.250 nan 0.000 0.473 327 I N 0.256 120.795 120.570 -0.051 0.000 4.032 327 I HA 0.259 4.430 4.170 0.002 0.000 0.313 327 I C 1.210 177.311 176.117 -0.027 0.000 1.272 327 I CA 0.890 62.157 61.300 -0.054 0.000 1.307 327 I CB 0.896 38.826 38.000 -0.117 0.000 1.155 327 I HN 0.855 nan 8.210 nan 0.000 0.431 328 G N 1.288 110.070 108.800 -0.030 0.000 2.586 328 G HA2 0.242 4.203 3.960 0.002 0.000 0.105 328 G HA3 0.242 4.203 3.960 0.002 0.000 0.105 328 G C -1.356 173.529 174.900 -0.025 0.000 1.129 328 G CA 0.105 45.195 45.100 -0.017 0.000 1.127 328 G HN 0.183 nan 8.290 nan 0.000 0.532 329 E N -1.113 119.073 120.200 -0.023 0.000 2.382 329 E HA 0.510 4.861 4.350 0.002 0.000 0.280 329 E C -0.736 175.851 176.600 -0.021 0.000 1.161 329 E CA -0.086 56.297 56.400 -0.029 0.000 0.905 329 E CB 0.938 30.626 29.700 -0.020 0.000 1.268 329 E HN 2.178 nan 8.360 nan 0.000 0.426 335 V N -1.571 118.258 119.914 -0.141 0.000 5.291 335 V HA 0.337 4.458 4.120 0.002 0.000 0.121 335 V C 1.098 177.111 176.094 -0.136 0.000 1.045 335 V CA 0.443 62.660 62.300 -0.139 0.000 1.244 335 V CB -0.167 31.544 31.823 -0.187 0.000 1.865 335 V HN 0.943 nan 8.190 nan 0.000 0.566 336 C N 1.585 120.797 119.300 -0.147 0.000 2.749 336 C HA 0.742 5.203 4.460 0.002 0.000 0.296 336 C C 0.356 175.216 174.990 -0.216 0.000 2.037 336 C CA -0.241 58.702 59.018 -0.125 0.000 1.942 336 C CB 0.170 27.873 27.740 -0.062 0.000 1.929 336 C HN 0.630 nan 8.230 nan 0.000 0.552 337 I N -0.896 119.529 120.570 -0.242 0.000 2.768 337 I HA 0.533 4.705 4.170 0.002 0.000 0.298 337 I C -0.884 175.072 176.117 -0.269 0.000 1.672 337 I CA 0.182 61.296 61.300 -0.310 0.000 0.962 337 I CB 1.679 39.424 38.000 -0.425 0.000 1.409 337 I HN 1.050 nan 8.210 nan 0.000 0.549 338 A N 2.387 125.075 122.820 -0.220 0.000 2.456 338 A HA 0.717 5.039 4.320 0.002 0.000 0.294 338 A C -1.390 176.151 177.584 -0.072 0.000 1.057 338 A CA -0.396 51.542 52.037 -0.165 0.000 0.623 338 A CB 1.543 20.341 19.000 -0.336 0.000 1.338 338 A HN 0.482 nan 8.150 nan 0.000 0.464 339 T N 1.004 115.542 114.554 -0.027 0.000 2.823 339 T HA 0.553 4.905 4.350 0.002 0.000 0.279 339 T C -0.136 174.578 174.700 0.024 0.000 0.998 339 T CA -0.346 61.759 62.100 0.009 0.000 0.994 339 T CB 1.275 70.155 68.868 0.020 0.000 0.960 339 T HN 0.884 nan 8.240 nan 0.000 0.448 340 V N 4.662 124.598 119.914 0.036 0.000 2.637 340 V HA 0.144 4.265 4.120 0.002 0.000 0.296 340 V C 1.833 177.940 176.094 0.021 0.000 1.046 340 V CA -0.325 62.015 62.300 0.068 0.000 1.066 340 V CB 0.346 32.229 31.823 0.101 0.000 0.968 340 V HN 0.858 nan 8.190 nan 0.000 0.483 341 R N 2.425 122.906 120.500 -0.030 0.000 2.328 341 R HA 0.020 4.361 4.340 0.002 0.000 0.200 341 R C 0.940 177.178 176.300 -0.104 0.000 0.983 341 R CA 0.916 56.967 56.100 -0.081 0.000 1.062 341 R CB -0.109 30.115 30.300 -0.126 0.000 0.956 341 R HN 0.729 nan 8.270 nan 0.000 0.479 342 S N -1.867 113.793 115.700 -0.067 0.000 2.960 342 S HA 0.273 4.745 4.470 0.002 0.000 0.256 342 S C 0.476 175.095 174.600 0.031 0.000 1.017 342 S CA -0.442 57.743 58.200 -0.025 0.000 1.144 342 S CB 0.787 63.974 63.200 -0.022 0.000 1.109 342 S HN 0.191 nan 8.310 nan 0.000 0.638 343 S N 0.086 115.805 115.700 0.031 0.000 3.429 343 S HA 0.682 5.153 4.470 0.002 0.000 0.237 343 S C 1.487 176.098 174.600 0.018 0.000 1.037 343 S CA 0.348 58.564 58.200 0.027 0.000 0.806 343 S CB 0.301 63.517 63.200 0.026 0.000 0.882 343 S HN 1.182 nan 8.310 nan 0.000 0.556 344 G N 2.116 110.928 108.800 0.020 0.000 3.211 344 G HA2 -0.266 3.695 3.960 0.002 0.000 0.206 344 G HA3 -0.266 3.695 3.960 0.002 0.000 0.206 344 G C 0.158 175.075 174.900 0.029 0.000 1.418 344 G CA 0.107 45.219 45.100 0.020 0.000 0.958 344 G HN 0.594 nan 8.290 nan 0.000 0.567 345 K N 1.571 121.991 120.400 0.033 0.000 2.604 345 K HA 0.179 4.501 4.320 0.002 0.000 0.278 345 K C 0.442 177.082 176.600 0.066 0.000 0.975 345 K CA 0.270 56.587 56.287 0.049 0.000 1.066 345 K CB 0.039 32.564 32.500 0.042 0.000 0.840 345 K HN 0.343 nan 8.250 nan 0.000 0.491 346 L N 3.180 124.471 121.223 0.113 0.000 2.469 346 L HA 0.555 4.896 4.340 0.002 0.000 0.253 346 L C -0.324 176.648 176.870 0.169 0.000 1.143 346 L CA -0.485 54.435 54.840 0.133 0.000 0.804 346 L CB 1.286 43.477 42.059 0.220 0.000 1.214 346 L HN 0.440 nan 8.230 nan 0.000 0.476 347 V N -0.397 119.578 119.914 0.101 0.000 2.966 347 V HA 0.449 4.570 4.120 0.002 0.000 0.288 347 V C -0.759 175.324 176.094 -0.020 0.000 1.380 347 V CA -1.002 61.377 62.300 0.131 0.000 0.966 347 V CB 2.012 33.907 31.823 0.120 0.000 1.115 347 V HN 0.822 nan 8.190 nan 0.000 0.436 348 A N 4.611 127.446 122.820 0.026 0.000 2.541 348 A HA 0.497 4.818 4.320 0.002 0.000 0.293 348 A C 0.008 177.566 177.584 -0.044 0.000 1.307 348 A CA -0.021 51.965 52.037 -0.085 0.000 0.978 348 A CB -0.368 18.635 19.000 0.006 0.000 1.111 348 A HN 1.348 nan 8.150 nan 0.000 0.535 349 V N 2.066 121.917 119.914 -0.105 0.000 2.368 349 V HA 0.549 4.670 4.120 0.002 0.000 0.266 349 V C 0.033 176.062 176.094 -0.109 0.000 1.045 349 V CA -0.648 61.616 62.300 -0.061 0.000 0.899 349 V CB 0.077 31.815 31.823 -0.141 0.000 1.006 349 V HN 0.949 nan 8.190 nan 0.000 0.470 350 K N 4.298 124.626 120.400 -0.119 0.000 2.306 350 K HA 0.712 5.033 4.320 0.002 0.000 0.236 350 K C -0.484 175.717 176.600 -0.664 0.000 1.013 350 K CA -0.980 55.128 56.287 -0.299 0.000 0.857 350 K CB 2.408 34.802 32.500 -0.178 0.000 1.214 350 K HN 0.502 nan 8.250 nan 0.000 0.449 351 K N -0.372 119.512 120.400 -0.859 0.000 2.416 351 K HA 0.800 5.121 4.320 0.002 0.000 0.244 351 K C -0.715 175.587 176.600 -0.496 0.000 1.044 351 K CA -0.241 55.241 56.287 -1.341 0.000 0.972 351 K CB 1.601 33.402 32.500 -1.165 0.000 1.286 351 K HN 0.772 nan 8.250 nan 0.000 0.500 352 M N -0.749 118.678 119.600 -0.289 0.000 3.070 352 M HA 0.402 4.883 4.480 0.002 0.000 0.244 352 M C -1.588 174.807 176.300 0.158 0.000 0.841 352 M CA -0.146 55.152 55.300 -0.003 0.000 0.809 352 M CB -0.044 32.594 32.600 0.062 0.000 1.604 352 M HN 0.824 nan 8.290 nan 0.000 0.582 353 D N 0.416 120.891 120.400 0.124 0.000 2.946 353 D HA 0.907 5.549 4.640 0.002 0.000 0.337 353 D C -0.727 175.638 176.300 0.109 0.000 1.332 353 D CA 0.116 54.203 54.000 0.145 0.000 0.935 353 D CB 0.546 41.427 40.800 0.135 0.000 1.440 353 D HN 1.625 nan 8.370 nan 0.000 0.540 363 L N 0.274 121.582 121.223 0.142 0.000 2.549 363 L HA -0.069 4.272 4.340 0.002 0.000 0.229 363 L C 1.933 178.867 176.870 0.106 0.000 1.158 363 L CA 1.137 56.036 54.840 0.100 0.000 0.842 363 L CB -0.270 41.837 42.059 0.080 0.000 0.952 363 L HN 0.636 nan 8.230 nan 0.000 0.452 364 F N 0.334 120.311 119.950 0.045 0.000 2.095 364 F HA -0.279 4.249 4.527 0.002 0.000 0.298 364 F C 2.119 177.938 175.800 0.032 0.000 1.104 364 F CA 1.975 59.999 58.000 0.040 0.000 1.232 364 F CB -0.495 38.530 39.000 0.041 0.000 0.987 364 F HN 0.144 nan 8.300 nan 0.000 0.475 365 N N 0.731 119.223 118.700 -0.347 0.000 2.309 365 N HA -0.162 4.579 4.740 0.002 0.000 0.182 365 N C 1.849 177.210 175.510 -0.248 0.000 1.018 365 N CA 1.146 53.942 53.050 -0.423 0.000 0.876 365 N CB -0.390 38.044 38.487 -0.089 0.000 0.972 365 N HN 0.594 nan 8.380 nan 0.000 0.434 366 E N -0.032 120.091 120.200 -0.128 0.000 2.049 366 E HA -0.158 4.193 4.350 0.002 0.000 0.198 366 E C 1.735 178.258 176.600 -0.129 0.000 1.007 366 E CA 1.251 57.600 56.400 -0.084 0.000 0.809 366 E CB 0.091 29.769 29.700 -0.037 0.000 0.749 366 E HN 0.036 nan 8.360 nan 0.000 0.450 367 V N 0.468 120.293 119.914 -0.149 0.000 2.252 367 V HA -0.307 3.814 4.120 0.002 0.000 0.249 367 V C 2.440 178.429 176.094 -0.175 0.000 1.056 367 V CA 1.716 63.928 62.300 -0.147 0.000 1.022 367 V CB -0.582 31.167 31.823 -0.123 0.000 0.641 367 V HN 0.219 nan 8.190 nan 0.000 0.445 368 V N -0.037 119.715 119.914 -0.269 0.000 2.277 368 V HA -0.343 3.779 4.120 0.002 0.000 0.255 368 V C 2.016 178.025 176.094 -0.141 0.000 1.074 368 V CA 2.745 64.894 62.300 -0.251 0.000 1.058 368 V CB -0.501 31.077 31.823 -0.409 0.000 0.656 368 V HN 0.494 nan 8.190 nan 0.000 0.449 369 I N -2.094 118.403 120.570 -0.121 0.000 2.729 369 I HA 0.005 4.176 4.170 0.002 0.000 0.256 369 I C 1.835 177.913 176.117 -0.064 0.000 1.115 369 I CA 0.678 61.939 61.300 -0.065 0.000 1.446 369 I CB -0.370 37.607 38.000 -0.038 0.000 1.176 369 I HN 0.247 nan 8.210 nan 0.000 0.446 370 M N 1.706 121.234 119.600 -0.120 0.000 2.633 370 M HA 0.035 4.516 4.480 0.002 0.000 0.226 370 M C 1.970 178.195 176.300 -0.124 0.000 1.137 370 M CA 0.735 55.922 55.300 -0.189 0.000 1.020 370 M CB -1.074 31.323 32.600 -0.338 0.000 1.675 370 M HN 0.338 nan 8.290 nan 0.000 0.500 371 R N 0.547 121.000 120.500 -0.078 0.000 2.161 371 R HA -0.008 4.333 4.340 0.002 0.000 0.213 371 R C -0.541 175.760 176.300 0.001 0.000 1.055 371 R CA 0.924 56.993 56.100 -0.052 0.000 0.996 371 R CB -0.370 29.892 30.300 -0.063 0.000 0.901 371 R HN 0.154 nan 8.270 nan 0.000 0.456 372 D N 0.416 120.834 120.400 0.031 0.000 2.557 372 D HA 0.209 4.850 4.640 0.002 0.000 0.236 372 D C -1.165 175.238 176.300 0.172 0.000 1.154 372 D CA -0.284 53.757 54.000 0.069 0.000 0.985 372 D CB -0.040 40.790 40.800 0.050 0.000 1.010 372 D HN 0.288 nan 8.370 nan 0.000 0.516 373 Y N 0.483 120.768 120.300 -0.026 0.000 2.643 373 Y HA 0.210 4.761 4.550 0.002 0.000 0.347 373 Y C -2.048 173.844 175.900 -0.013 0.000 1.208 373 Y CA -0.880 57.213 58.100 -0.013 0.000 1.245 373 Y CB 1.408 39.848 38.460 -0.035 0.000 1.369 373 Y HN 0.202 nan 8.280 nan 0.000 0.487 374 Q N 5.025 124.772 119.800 -0.089 0.000 2.280 374 Q HA 0.358 4.699 4.340 0.002 0.000 0.259 374 Q C -2.321 173.665 176.000 -0.023 0.000 0.964 374 Q CA -0.581 55.255 55.803 0.055 0.000 0.844 374 Q CB 1.905 30.659 28.738 0.027 0.000 1.334 374 Q HN 0.932 nan 8.270 nan 0.000 0.423 375 H N 1.851 120.965 119.070 0.073 0.000 2.851 375 H HA 0.233 4.790 4.556 0.002 0.000 0.372 375 H C 0.551 175.931 175.328 0.087 0.000 1.158 375 H CA -0.345 55.744 56.048 0.070 0.000 1.159 375 H CB 1.676 31.558 29.762 0.199 0.000 1.757 375 H HN 0.660 nan 8.280 nan 0.000 0.546 376 E N 1.890 121.975 120.200 -0.191 0.000 2.510 376 E HA -0.143 4.208 4.350 0.002 0.000 0.202 376 E C -0.243 176.419 176.600 0.103 0.000 1.072 376 E CA 1.014 57.364 56.400 -0.084 0.000 0.883 376 E CB -0.132 29.433 29.700 -0.225 0.000 0.818 376 E HN 0.608 nan 8.360 nan 0.000 0.548 377 N N -0.388 118.509 118.700 0.328 0.000 2.143 377 N HA 0.135 4.876 4.740 0.002 0.000 0.229 377 N C -1.209 174.425 175.510 0.206 0.000 1.294 377 N CA -0.089 53.121 53.050 0.267 0.000 0.883 377 N CB 1.835 40.505 38.487 0.305 0.000 1.148 377 N HN -0.134 nan 8.380 nan 0.000 0.511 378 V N 1.534 121.576 119.914 0.214 0.000 2.443 378 V HA 0.286 4.407 4.120 0.002 0.000 0.293 378 V C 0.198 176.302 176.094 0.017 0.000 1.021 378 V CA -0.980 61.401 62.300 0.136 0.000 0.848 378 V CB 2.006 33.908 31.823 0.132 0.000 0.998 378 V HN -0.154 nan 8.190 nan 0.000 0.424 379 V N 4.361 124.263 119.914 -0.019 0.000 2.506 379 V HA -0.053 4.068 4.120 0.002 0.000 0.296 379 V C 0.836 176.806 176.094 -0.207 0.000 1.004 379 V CA 0.534 62.785 62.300 -0.082 0.000 1.150 379 V CB 0.363 32.158 31.823 -0.047 0.000 0.911 379 V HN 0.996 nan 8.190 nan 0.000 0.476 380 E N 5.619 125.669 120.200 -0.249 0.000 2.324 380 E HA 0.238 4.590 4.350 0.002 0.000 0.271 380 E C 0.103 176.339 176.600 -0.607 0.000 1.028 380 E CA -0.533 55.631 56.400 -0.394 0.000 0.890 380 E CB 0.761 30.216 29.700 -0.409 0.000 1.004 380 E HN 0.708 nan 8.360 nan 0.000 0.431 381 M N 6.354 125.688 119.600 -0.445 0.000 2.077 381 M HA 0.167 4.648 4.480 0.002 0.000 0.348 381 M C -1.024 175.103 176.300 -0.288 0.000 1.252 381 M CA -0.240 54.845 55.300 -0.359 0.000 1.096 381 M CB 0.548 32.993 32.600 -0.258 0.000 1.568 381 M HN 0.725 nan 8.290 nan 0.000 0.456 382 Y N 3.388 123.650 120.300 -0.063 0.000 2.177 382 Y HA 0.147 4.698 4.550 0.002 0.000 0.291 382 Y C 0.315 176.141 175.900 -0.122 0.000 1.117 382 Y CA 0.189 58.248 58.100 -0.068 0.000 1.114 382 Y CB 0.369 38.807 38.460 -0.038 0.000 1.017 382 Y HN 0.649 nan 8.280 nan 0.000 0.505 383 N N -1.401 117.294 118.700 -0.008 0.000 2.591 383 N HA 0.316 5.057 4.740 0.002 0.000 0.263 383 N C -1.747 173.580 175.510 -0.305 0.000 1.308 383 N CA -0.689 52.203 53.050 -0.263 0.000 0.837 383 N CB 2.095 40.257 38.487 -0.541 0.000 1.548 383 N HN -0.039 nan 8.380 nan 0.000 0.493 384 S N 0.132 115.602 115.700 -0.384 0.000 2.594 384 S HA 0.787 5.258 4.470 0.002 0.000 0.296 384 S C -1.352 173.170 174.600 -0.130 0.000 1.124 384 S CA -0.664 57.431 58.200 -0.175 0.000 1.011 384 S CB 0.353 63.515 63.200 -0.064 0.000 1.016 384 S HN 0.635 nan 8.310 nan 0.000 0.485 385 Y N 0.753 121.121 120.300 0.114 0.000 2.829 385 Y HA 0.806 5.357 4.550 0.002 0.000 0.322 385 Y C -1.740 174.242 175.900 0.136 0.000 1.357 385 Y CA -2.001 56.161 58.100 0.103 0.000 1.081 385 Y CB 0.885 39.392 38.460 0.079 0.000 1.339 385 Y HN 0.509 nan 8.280 nan 0.000 0.469 386 L N 0.984 122.370 121.223 0.272 0.000 2.476 386 L HA 0.585 4.926 4.340 0.002 0.000 0.269 386 L C -1.041 175.822 176.870 -0.012 0.000 0.965 386 L CA -1.070 53.861 54.840 0.153 0.000 0.845 386 L CB 1.454 43.599 42.059 0.145 0.000 1.259 386 L HN 0.429 nan 8.230 nan 0.000 0.403 387 V N 2.731 122.543 119.914 -0.171 0.000 2.353 387 V HA 0.701 4.822 4.120 0.002 0.000 0.264 387 V C 1.367 177.325 176.094 -0.226 0.000 1.049 387 V CA 0.490 62.607 62.300 -0.306 0.000 0.896 387 V CB -0.123 31.333 31.823 -0.612 0.000 1.025 387 V HN 1.128 nan 8.190 nan 0.000 0.475 388 G N 5.235 113.957 108.800 -0.130 0.000 2.646 388 G HA2 -0.327 3.634 3.960 0.002 0.000 0.324 388 G HA3 -0.327 3.634 3.960 0.002 0.000 0.324 388 G C 0.346 175.225 174.900 -0.035 0.000 1.195 388 G CA 0.690 45.742 45.100 -0.080 0.000 0.976 388 G HN 0.652 nan 8.290 nan 0.000 0.546 389 D N 3.947 124.334 120.400 -0.021 0.000 2.706 389 D HA 0.540 5.181 4.640 0.002 0.000 0.236 389 D C 0.850 177.199 176.300 0.082 0.000 1.231 389 D CA 1.564 55.581 54.000 0.029 0.000 0.828 389 D CB -0.023 40.795 40.800 0.030 0.000 1.015 389 D HN 1.051 nan 8.370 nan 0.000 0.484 390 E N 0.088 120.347 120.200 0.098 0.000 2.422 390 E HA 0.353 4.704 4.350 0.002 0.000 0.289 390 E C -1.395 175.402 176.600 0.328 0.000 0.985 390 E CA -0.864 55.685 56.400 0.249 0.000 0.812 390 E CB 0.360 30.337 29.700 0.461 0.000 1.226 390 E HN 0.147 nan 8.360 nan 0.000 0.419 391 L N 2.469 123.905 121.223 0.355 0.000 2.367 391 L HA 0.638 4.979 4.340 0.002 0.000 0.275 391 L C -0.382 176.840 176.870 0.587 0.000 1.129 391 L CA 0.025 55.091 54.840 0.376 0.000 0.839 391 L CB 0.316 42.519 42.059 0.239 0.000 1.133 391 L HN 0.706 nan 8.230 nan 0.000 0.453 392 W N 6.008 127.393 121.300 0.141 0.000 2.471 392 W HA 0.546 5.207 4.660 0.002 0.000 0.318 392 W C -1.327 175.321 176.519 0.214 0.000 1.034 392 W CA -1.036 56.396 57.345 0.145 0.000 1.224 392 W CB 2.158 31.691 29.460 0.122 0.000 1.335 392 W HN 0.189 nan 8.180 nan 0.000 0.452 393 V N 4.983 125.036 119.914 0.232 0.000 2.378 393 V HA 0.194 4.315 4.120 0.002 0.000 0.288 393 V C 0.056 176.217 176.094 0.111 0.000 1.016 393 V CA -0.784 61.607 62.300 0.152 0.000 0.840 393 V CB 1.390 33.240 31.823 0.045 0.000 0.994 393 V HN 0.218 nan 8.190 nan 0.000 0.431 394 V N 6.387 126.395 119.914 0.156 0.000 2.530 394 V HA 0.517 4.638 4.120 0.002 0.000 0.282 394 V C 0.074 176.226 176.094 0.097 0.000 1.048 394 V CA 0.008 62.401 62.300 0.155 0.000 0.997 394 V CB 1.189 33.156 31.823 0.240 0.000 0.987 394 V HN 0.908 nan 8.190 nan 0.000 0.477 395 M N 2.447 122.097 119.600 0.083 0.000 2.664 395 M HA 0.454 4.935 4.480 0.002 0.000 0.279 395 M C -0.341 175.984 176.300 0.041 0.000 1.275 395 M CA -0.566 54.701 55.300 -0.054 0.000 0.829 395 M CB 2.242 34.789 32.600 -0.088 0.000 1.727 395 M HN 0.712 nan 8.290 nan 0.000 0.459 396 E N 1.166 121.264 120.200 -0.171 0.000 2.529 396 E HA -0.016 4.335 4.350 0.002 0.000 0.259 396 E C -1.491 175.216 176.600 0.178 0.000 0.966 396 E CA 0.211 56.646 56.400 0.058 0.000 0.937 396 E CB 0.457 30.105 29.700 -0.087 0.000 0.923 396 E HN 0.409 nan 8.360 nan 0.000 0.468 397 F N 5.629 125.617 119.950 0.063 0.000 2.404 397 F HA 0.408 4.936 4.527 0.002 0.000 0.345 397 F C -1.238 174.578 175.800 0.026 0.000 1.110 397 F CA -0.896 57.123 58.000 0.032 0.000 1.130 397 F CB 0.451 39.470 39.000 0.032 0.000 1.129 397 F HN 0.341 nan 8.300 nan 0.000 0.500 398 L N 5.425 126.543 121.223 -0.176 0.000 2.365 398 L HA 0.460 4.801 4.340 0.002 0.000 0.273 398 L C -0.557 175.992 176.870 -0.535 0.000 1.000 398 L CA -0.277 54.350 54.840 -0.355 0.000 0.819 398 L CB 1.955 43.953 42.059 -0.101 0.000 1.284 398 L HN 0.586 nan 8.230 nan 0.000 0.418 399 E N 1.173 121.075 120.200 -0.496 0.000 2.256 399 E HA 0.666 5.017 4.350 0.002 0.000 0.267 399 E C 0.024 176.557 176.600 -0.112 0.000 0.892 399 E CA 0.122 56.358 56.400 -0.275 0.000 0.775 399 E CB 2.011 31.532 29.700 -0.299 0.000 1.207 399 E HN 0.760 nan 8.360 nan 0.000 0.420 400 G N 1.458 110.234 108.800 -0.041 0.000 2.672 400 G HA2 0.035 3.996 3.960 0.002 0.000 0.197 400 G HA3 0.035 3.996 3.960 0.002 0.000 0.197 400 G C 0.425 175.321 174.900 -0.006 0.000 0.995 400 G CA 0.048 45.141 45.100 -0.011 0.000 0.754 400 G HN 1.089 nan 8.290 nan 0.000 0.505 401 G N -0.142 108.657 108.800 -0.002 0.000 2.757 401 G HA2 0.405 4.366 3.960 0.002 0.000 0.686 401 G HA3 0.405 4.366 3.960 0.002 0.000 0.686 401 G C 0.356 175.257 174.900 0.003 0.000 1.452 401 G CA 0.732 45.836 45.100 0.006 0.000 0.922 401 G HN 2.030 nan 8.290 nan 0.000 0.588 402 A N 0.703 123.526 122.820 0.006 0.000 2.332 402 A HA 0.704 5.026 4.320 0.002 0.000 0.258 402 A C 1.693 179.278 177.584 0.002 0.000 1.087 402 A CA 0.511 52.547 52.037 -0.002 0.000 0.802 402 A CB 0.781 19.776 19.000 -0.009 0.000 1.042 402 A HN 2.122 nan 8.150 nan 0.000 0.489 403 L N 1.608 122.828 121.223 -0.006 0.000 2.189 403 L HA -0.145 4.197 4.340 0.002 0.000 0.214 403 L C 2.269 179.148 176.870 0.015 0.000 1.097 403 L CA 2.849 57.690 54.840 0.002 0.000 0.764 403 L CB -0.968 41.087 42.059 -0.005 0.000 0.900 403 L HN 0.854 nan 8.230 nan 0.000 0.436 404 T N -0.128 114.433 114.554 0.013 0.000 2.699 404 T HA -0.212 4.139 4.350 0.002 0.000 0.268 404 T C 1.366 176.102 174.700 0.060 0.000 1.036 404 T CA 1.685 63.803 62.100 0.030 0.000 1.147 404 T CB -0.531 68.352 68.868 0.025 0.000 0.862 404 T HN 0.565 nan 8.240 nan 0.000 0.446 405 D N 0.919 121.359 120.400 0.067 0.000 2.178 405 D HA -0.034 4.607 4.640 0.002 0.000 0.202 405 D C 1.930 178.319 176.300 0.149 0.000 0.974 405 D CA 0.600 54.671 54.000 0.118 0.000 0.841 405 D CB -0.357 40.487 40.800 0.074 0.000 0.953 405 D HN 0.312 nan 8.370 nan 0.000 0.478 406 I N 1.622 122.241 120.570 0.081 0.000 2.193 406 I HA -0.211 3.961 4.170 0.002 0.000 0.240 406 I C 2.732 178.898 176.117 0.081 0.000 1.084 406 I CA 0.386 61.730 61.300 0.073 0.000 1.365 406 I CB -1.046 36.973 38.000 0.032 0.000 1.064 406 I HN -0.105 nan 8.210 nan 0.000 0.410 407 V N 0.103 120.048 119.914 0.052 0.000 2.277 407 V HA -0.358 3.763 4.120 0.002 0.000 0.253 407 V C 2.456 178.563 176.094 0.020 0.000 1.067 407 V CA 2.619 64.936 62.300 0.029 0.000 1.047 407 V CB -2.558 29.275 31.823 0.016 0.000 0.649 407 V HN 0.614 nan 8.190 nan 0.000 0.447 408 T N -2.573 111.997 114.554 0.026 0.000 2.962 408 T HA -0.160 4.191 4.350 0.002 0.000 0.270 408 T C 1.610 176.211 174.700 -0.166 0.000 1.088 408 T CA 1.983 64.048 62.100 -0.059 0.000 1.127 408 T CB -0.464 68.362 68.868 -0.070 0.000 0.883 408 T HN 0.678 nan 8.240 nan 0.000 0.493 409 H N 1.111 120.187 119.070 0.009 0.000 2.460 409 H HA 0.287 4.844 4.556 0.002 0.000 0.297 409 H C 1.417 176.746 175.328 0.001 0.000 1.023 409 H CA 1.262 57.314 56.048 0.006 0.000 1.321 409 H CB 0.530 30.296 29.762 0.006 0.000 1.455 409 H HN 0.522 nan 8.280 nan 0.000 0.539 410 T N -1.557 113.067 114.554 0.116 0.000 2.841 410 T HA 0.396 4.747 4.350 0.002 0.000 0.276 410 T C -0.336 174.381 174.700 0.028 0.000 1.003 410 T CA -1.212 60.924 62.100 0.060 0.000 0.995 410 T CB 2.292 71.188 68.868 0.048 0.000 1.260 410 T HN 0.102 nan 8.240 nan 0.000 0.581 411 R N 1.293 121.802 120.500 0.014 0.000 2.371 411 R HA 0.434 4.775 4.340 0.002 0.000 0.312 411 R C -0.693 175.607 176.300 0.001 0.000 0.980 411 R CA -0.550 55.552 56.100 0.003 0.000 0.867 411 R CB 0.609 30.907 30.300 -0.004 0.000 1.163 411 R HN 0.823 nan 8.270 nan 0.000 0.492 412 M N 2.787 122.388 119.600 0.002 0.000 2.167 412 M HA 0.037 4.518 4.480 0.002 0.000 0.300 412 M C 0.635 176.935 176.300 -0.001 0.000 1.171 412 M CA 0.297 55.597 55.300 0.000 0.000 1.171 412 M CB 0.362 32.965 32.600 0.005 0.000 1.396 412 M HN 0.695 nan 8.290 nan 0.000 0.466 413 N N -0.483 118.215 118.700 -0.004 0.000 2.483 413 N HA 0.222 4.964 4.740 0.002 0.000 0.285 413 N C -0.212 175.303 175.510 0.008 0.000 1.210 413 N CA -0.688 52.360 53.050 -0.003 0.000 0.931 413 N CB 0.464 38.944 38.487 -0.013 0.000 1.220 413 N HN 0.594 nan 8.380 nan 0.000 0.542 414 E N -0.564 119.648 120.200 0.020 0.000 2.152 414 E HA -0.211 4.140 4.350 0.002 0.000 0.192 414 E C 0.925 177.506 176.600 -0.032 0.000 0.983 414 E CA 0.806 57.241 56.400 0.058 0.000 0.818 414 E CB 0.036 29.808 29.700 0.120 0.000 0.758 414 E HN 0.847 nan 8.360 nan 0.000 0.467 415 E N 1.819 121.984 120.200 -0.058 0.000 2.031 415 E HA -0.244 4.107 4.350 0.002 0.000 0.193 415 E C 2.068 178.618 176.600 -0.083 0.000 0.994 415 E CA 1.135 57.476 56.400 -0.098 0.000 0.800 415 E CB 0.060 29.714 29.700 -0.076 0.000 0.752 415 E HN 0.244 nan 8.360 nan 0.000 0.447 416 Q N 0.403 120.175 119.800 -0.048 0.000 1.985 416 Q HA -0.211 4.130 4.340 0.002 0.000 0.207 416 Q C 2.456 178.443 176.000 -0.021 0.000 0.996 416 Q CA 2.120 57.903 55.803 -0.033 0.000 0.851 416 Q CB -0.316 28.410 28.738 -0.020 0.000 0.921 416 Q HN 0.380 nan 8.270 nan 0.000 0.418 417 I N 0.674 121.246 120.570 0.003 0.000 2.185 417 I HA -0.346 3.825 4.170 0.002 0.000 0.246 417 I C 2.322 178.463 176.117 0.040 0.000 1.088 417 I CA 1.213 62.537 61.300 0.041 0.000 1.347 417 I CB -0.321 37.727 38.000 0.079 0.000 1.041 417 I HN 0.244 nan 8.210 nan 0.000 0.415 418 A N 0.174 122.966 122.820 -0.047 0.000 2.019 418 A HA -0.127 4.195 4.320 0.002 0.000 0.219 418 A C 2.470 179.978 177.584 -0.128 0.000 1.164 418 A CA 1.690 53.595 52.037 -0.220 0.000 0.644 418 A CB -0.713 17.946 19.000 -0.568 0.000 0.805 418 A HN 0.457 nan 8.150 nan 0.000 0.449 419 A N -0.574 122.198 122.820 -0.080 0.000 1.897 419 A HA 0.065 4.386 4.320 0.002 0.000 0.215 419 A C 2.169 179.746 177.584 -0.012 0.000 1.181 419 A CA 1.550 53.557 52.037 -0.051 0.000 0.620 419 A CB -0.781 18.191 19.000 -0.047 0.000 0.821 419 A HN 0.356 nan 8.150 nan 0.000 0.443 420 V N -0.923 118.994 119.914 0.006 0.000 2.407 420 V HA -0.309 3.812 4.120 0.002 0.000 0.248 420 V C 2.635 178.758 176.094 0.048 0.000 1.055 420 V CA 1.924 64.238 62.300 0.024 0.000 1.049 420 V CB -1.138 30.701 31.823 0.027 0.000 0.662 420 V HN 0.710 nan 8.190 nan 0.000 0.455 421 C N -0.658 118.690 119.300 0.081 0.000 2.436 421 C HA -0.162 4.300 4.460 0.002 0.000 0.277 421 C C 2.689 177.748 174.990 0.115 0.000 1.241 421 C CA 1.280 60.390 59.018 0.153 0.000 1.721 421 C CB -1.012 26.895 27.740 0.277 0.000 2.043 421 C HN 0.580 nan 8.230 nan 0.000 0.472 422 L N 0.713 121.977 121.223 0.069 0.000 2.010 422 L HA -0.302 4.039 4.340 0.002 0.000 0.219 422 L C 2.733 179.637 176.870 0.055 0.000 1.077 422 L CA 2.121 56.992 54.840 0.052 0.000 0.773 422 L CB -0.574 41.491 42.059 0.011 0.000 0.892 422 L HN 0.438 nan 8.230 nan 0.000 0.436 423 A N -1.152 121.697 122.820 0.048 0.000 1.851 423 A HA -0.220 4.101 4.320 0.002 0.000 0.216 423 A C 2.223 179.836 177.584 0.048 0.000 1.195 423 A CA 2.155 54.227 52.037 0.059 0.000 0.622 423 A CB -1.120 17.908 19.000 0.045 0.000 0.831 423 A HN 0.286 nan 8.150 nan 0.000 0.444 424 V N -0.183 119.745 119.914 0.023 0.000 2.343 424 V HA -0.214 3.907 4.120 0.002 0.000 0.247 424 V C 2.531 178.602 176.094 -0.039 0.000 1.051 424 V CA 1.950 64.240 62.300 -0.017 0.000 1.036 424 V CB -0.492 31.315 31.823 -0.026 0.000 0.654 424 V HN 0.565 nan 8.190 nan 0.000 0.451 425 L N -0.642 120.577 121.223 -0.006 0.000 2.275 425 L HA -0.192 4.149 4.340 0.002 0.000 0.215 425 L C 2.540 179.382 176.870 -0.046 0.000 1.119 425 L CA 1.212 56.035 54.840 -0.027 0.000 0.790 425 L CB -0.262 41.823 42.059 0.044 0.000 0.919 425 L HN 0.464 nan 8.230 nan 0.000 0.443 426 Q N -0.784 119.010 119.800 -0.011 0.000 2.096 426 Q HA -0.068 4.273 4.340 0.002 0.000 0.197 426 Q C 2.433 178.329 176.000 -0.173 0.000 0.964 426 Q CA 1.216 57.019 55.803 -0.001 0.000 0.838 426 Q CB -0.185 28.641 28.738 0.146 0.000 0.906 426 Q HN 0.503 nan 8.270 nan 0.000 0.444 427 A N 1.496 124.182 122.820 -0.224 0.000 1.855 427 A HA -0.144 4.177 4.320 0.002 0.000 0.215 427 A C 2.156 179.650 177.584 -0.150 0.000 1.191 427 A CA 1.058 52.898 52.037 -0.328 0.000 0.613 427 A CB -0.865 18.066 19.000 -0.115 0.000 0.829 427 A HN 0.263 nan 8.150 nan 0.000 0.442 428 L N -0.508 120.620 121.223 -0.158 0.000 1.997 428 L HA -0.266 4.075 4.340 0.002 0.000 0.216 428 L C 2.851 179.492 176.870 -0.382 0.000 1.074 428 L CA 1.717 56.391 54.840 -0.277 0.000 0.763 428 L CB -0.812 40.992 42.059 -0.425 0.000 0.890 428 L HN 0.372 nan 8.230 nan 0.000 0.434 429 S N -0.699 114.826 115.700 -0.291 0.000 2.400 429 S HA -0.195 4.276 4.470 0.002 0.000 0.234 429 S C 1.891 176.482 174.600 -0.016 0.000 1.049 429 S CA 1.595 59.715 58.200 -0.133 0.000 1.039 429 S CB -0.188 62.970 63.200 -0.069 0.000 0.856 429 S HN 0.211 nan 8.310 nan 0.000 0.465 430 V N 0.730 120.624 119.914 -0.033 0.000 2.446 430 V HA 0.031 4.152 4.120 0.002 0.000 0.244 430 V C 2.014 178.207 176.094 0.166 0.000 1.039 430 V CA 1.173 63.489 62.300 0.026 0.000 1.045 430 V CB -0.374 31.394 31.823 -0.092 0.000 0.681 430 V HN 0.389 nan 8.190 nan 0.000 0.459 431 L N -1.106 120.267 121.223 0.250 0.000 2.156 431 L HA -0.102 4.240 4.340 0.002 0.000 0.208 431 L C 2.419 179.460 176.870 0.285 0.000 1.095 431 L CA 1.269 56.304 54.840 0.325 0.000 0.770 431 L CB -0.627 41.609 42.059 0.295 0.000 0.914 431 L HN 0.439 nan 8.230 nan 0.000 0.439 432 H N -0.545 118.581 119.070 0.093 0.000 2.253 432 H HA -0.202 4.355 4.556 0.002 0.000 0.296 432 H C 2.289 177.655 175.328 0.063 0.000 1.067 432 H CA 1.124 57.215 56.048 0.070 0.000 1.245 432 H CB 0.079 29.874 29.762 0.055 0.000 1.364 432 H HN 0.389 nan 8.280 nan 0.000 0.494 433 A N 0.987 123.925 122.820 0.197 0.000 1.917 433 A HA -0.234 4.087 4.320 0.002 0.000 0.219 433 A C 2.087 179.723 177.584 0.087 0.000 1.182 433 A CA 1.736 53.841 52.037 0.114 0.000 0.633 433 A CB -0.565 18.489 19.000 0.090 0.000 0.819 433 A HN 0.519 nan 8.150 nan 0.000 0.448 434 Q N -1.680 118.181 119.800 0.102 0.000 2.482 434 Q HA 0.229 4.570 4.340 0.002 0.000 0.209 434 Q C 0.883 176.931 176.000 0.080 0.000 0.961 434 Q CA 0.338 56.193 55.803 0.086 0.000 0.945 434 Q CB -0.091 28.707 28.738 0.101 0.000 1.012 434 Q HN 0.940 nan 8.270 nan 0.000 0.515 435 G N 0.369 109.215 108.800 0.076 0.000 2.171 435 G HA2 -0.219 3.742 3.960 0.002 0.000 0.238 435 G HA3 -0.219 3.742 3.960 0.002 0.000 0.238 435 G C -0.165 174.764 174.900 0.049 0.000 1.039 435 G CA 0.045 45.170 45.100 0.041 0.000 0.759 435 G HN 0.197 nan 8.290 nan 0.000 0.501 436 V N 0.830 120.802 119.914 0.097 0.000 2.513 436 V HA 0.750 4.871 4.120 0.002 0.000 0.299 436 V C 0.485 176.652 176.094 0.121 0.000 1.035 436 V CA -0.767 61.598 62.300 0.108 0.000 0.889 436 V CB 1.855 33.767 31.823 0.148 0.000 0.988 436 V HN 0.347 nan 8.190 nan 0.000 0.440 437 I N 3.200 123.827 120.570 0.095 0.000 2.439 437 I HA 0.391 4.562 4.170 0.002 0.000 0.285 437 I C 1.122 177.301 176.117 0.103 0.000 1.021 437 I CA -0.604 60.758 61.300 0.104 0.000 1.091 437 I CB 1.552 39.597 38.000 0.075 0.000 1.242 437 I HN 0.693 nan 8.210 nan 0.000 0.439 438 H N 6.721 125.778 119.070 -0.022 0.000 2.270 438 H HA -0.050 4.507 4.556 0.002 0.000 0.299 438 H C 0.640 175.942 175.328 -0.044 0.000 1.077 438 H CA 2.240 58.189 56.048 -0.165 0.000 1.294 438 H CB 0.399 29.937 29.762 -0.374 0.000 1.371 438 H HN 0.616 nan 8.280 nan 0.000 0.491 439 R N -0.270 120.315 120.500 0.141 0.000 3.854 439 R HA -0.147 4.194 4.340 0.002 0.000 0.352 439 R C -0.795 175.606 176.300 0.169 0.000 1.156 439 R CA 0.867 57.052 56.100 0.142 0.000 0.917 439 R CB -1.509 28.874 30.300 0.138 0.000 1.471 439 R HN 0.337 nan 8.270 nan 0.000 0.521 440 D N -0.183 120.341 120.400 0.207 0.000 3.484 440 D HA 0.140 4.782 4.640 0.002 0.000 0.315 440 D C -0.408 175.927 176.300 0.059 0.000 1.516 440 D CA -0.253 53.820 54.000 0.122 0.000 0.755 440 D CB 0.375 41.175 40.800 0.000 0.000 1.306 440 D HN 0.063 nan 8.370 nan 0.000 0.615 441 I N 2.365 122.944 120.570 0.015 0.000 2.618 441 I HA 0.171 4.342 4.170 0.002 0.000 0.284 441 I C 0.689 176.633 176.117 -0.289 0.000 1.146 441 I CA 0.613 61.835 61.300 -0.129 0.000 1.425 441 I CB 0.144 38.111 38.000 -0.055 0.000 1.383 441 I HN 0.187 nan 8.210 nan 0.000 0.562 442 K N 2.379 122.545 120.400 -0.390 0.000 2.675 442 K HA 0.120 4.441 4.320 0.002 0.000 0.280 442 K C 0.148 176.576 176.600 -0.287 0.000 0.993 442 K CA -0.425 55.483 56.287 -0.630 0.000 0.863 442 K CB 0.560 32.069 32.500 -1.652 0.000 1.438 442 K HN 0.398 nan 8.250 nan 0.000 0.389 443 S N 0.074 115.709 115.700 -0.109 0.000 2.465 443 S HA -0.183 4.288 4.470 0.002 0.000 0.241 443 S C 0.661 175.210 174.600 -0.085 0.000 1.000 443 S CA 1.954 60.124 58.200 -0.050 0.000 0.964 443 S CB -0.584 62.629 63.200 0.021 0.000 0.763 443 S HN 0.632 nan 8.310 nan 0.000 0.512 444 D N 1.563 121.874 120.400 -0.148 0.000 2.264 444 D HA 0.025 4.667 4.640 0.002 0.000 0.208 444 D C 1.548 177.785 176.300 -0.105 0.000 0.966 444 D CA 1.232 55.160 54.000 -0.120 0.000 0.864 444 D CB -0.252 40.452 40.800 -0.160 0.000 0.933 444 D HN 0.490 nan 8.370 nan 0.000 0.499 445 S N -0.366 115.253 115.700 -0.135 0.000 2.540 445 S HA 0.163 4.634 4.470 0.002 0.000 0.218 445 S C 0.401 174.949 174.600 -0.087 0.000 0.977 445 S CA -0.277 57.860 58.200 -0.104 0.000 0.918 445 S CB 0.820 63.943 63.200 -0.128 0.000 0.806 445 S HN 0.081 nan 8.310 nan 0.000 0.496 446 I N 2.607 123.129 120.570 -0.081 0.000 2.359 446 I HA 0.456 4.627 4.170 0.002 0.000 0.294 446 I C -0.253 175.848 176.117 -0.026 0.000 0.987 446 I CA -1.049 60.218 61.300 -0.055 0.000 1.225 446 I CB 1.075 39.041 38.000 -0.057 0.000 1.366 446 I HN 0.059 nan 8.210 nan 0.000 0.466 447 L N 6.609 127.825 121.223 -0.011 0.000 2.330 447 L HA 0.679 5.020 4.340 0.002 0.000 0.271 447 L C -0.868 175.998 176.870 -0.008 0.000 1.013 447 L CA -0.929 53.907 54.840 -0.007 0.000 0.816 447 L CB 1.875 43.933 42.059 -0.000 0.000 1.287 447 L HN 0.328 nan 8.230 nan 0.000 0.435 448 L N -0.112 121.104 121.223 -0.013 0.000 2.401 448 L HA 0.712 5.053 4.340 0.002 0.000 0.266 448 L C 0.030 176.887 176.870 -0.022 0.000 0.991 448 L CA -0.619 54.211 54.840 -0.016 0.000 0.818 448 L CB 1.927 43.975 42.059 -0.017 0.000 1.321 448 L HN 0.599 nan 8.230 nan 0.000 0.413 449 T N -4.207 110.335 114.554 -0.021 0.000 2.934 449 T HA 0.268 4.619 4.350 0.002 0.000 0.283 449 T C 0.898 175.600 174.700 0.004 0.000 1.005 449 T CA -0.247 61.844 62.100 -0.014 0.000 1.041 449 T CB 1.136 69.997 68.868 -0.012 0.000 1.042 449 T HN 0.768 nan 8.240 nan 0.000 0.505 450 H N 0.580 119.610 119.070 -0.066 0.000 2.426 450 H HA -0.159 4.398 4.556 0.002 0.000 0.298 450 H C 1.854 177.159 175.328 -0.040 0.000 1.107 450 H CA 2.540 58.556 56.048 -0.053 0.000 1.298 450 H CB -0.058 29.668 29.762 -0.059 0.000 1.377 450 H HN 0.813 nan 8.280 nan 0.000 0.519 451 D N -0.554 119.863 120.400 0.028 0.000 2.264 451 D HA -0.065 4.576 4.640 0.002 0.000 0.208 451 D C 1.675 177.941 176.300 -0.057 0.000 0.966 451 D CA 1.471 55.463 54.000 -0.012 0.000 0.864 451 D CB -0.241 40.571 40.800 0.020 0.000 0.933 451 D HN 0.680 nan 8.370 nan 0.000 0.499 452 G N 0.454 109.219 108.800 -0.059 0.000 2.184 452 G HA2 -0.238 3.723 3.960 0.002 0.000 0.206 452 G HA3 -0.238 3.723 3.960 0.002 0.000 0.206 452 G C 0.365 175.247 174.900 -0.031 0.000 0.995 452 G CA 0.072 45.140 45.100 -0.054 0.000 0.651 452 G HN 0.443 nan 8.290 nan 0.000 0.511 453 R N -0.292 120.197 120.500 -0.020 0.000 2.827 453 R HA 0.483 4.824 4.340 0.002 0.000 0.269 453 R C -0.369 175.927 176.300 -0.006 0.000 1.048 453 R CA 0.367 56.462 56.100 -0.009 0.000 1.173 453 R CB 0.788 31.087 30.300 -0.002 0.000 1.070 453 R HN 0.206 nan 8.270 nan 0.000 0.498 454 V N 1.604 121.520 119.914 0.004 0.000 2.569 454 V HA 0.348 4.469 4.120 0.002 0.000 0.301 454 V C -0.415 175.692 176.094 0.022 0.000 1.044 454 V CA -0.795 61.510 62.300 0.007 0.000 0.874 454 V CB 1.782 33.608 31.823 0.004 0.000 1.002 454 V HN 0.666 nan 8.190 nan 0.000 0.424 455 K N 3.441 123.854 120.400 0.021 0.000 2.469 455 K HA 0.638 4.959 4.320 0.002 0.000 0.254 455 K C -1.490 175.134 176.600 0.041 0.000 0.939 455 K CA -1.036 55.276 56.287 0.043 0.000 0.812 455 K CB 3.242 35.772 32.500 0.049 0.000 1.301 455 K HN 0.512 nan 8.250 nan 0.000 0.433 456 L N 0.803 122.068 121.223 0.069 0.000 2.292 456 L HA 0.431 4.772 4.340 0.002 0.000 0.284 456 L C -0.277 176.768 176.870 0.291 0.000 1.065 456 L CA 0.701 55.578 54.840 0.061 0.000 0.806 456 L CB 1.509 43.535 42.059 -0.055 0.000 1.175 456 L HN 0.632 nan 8.230 nan 0.000 0.431 457 S N 1.746 117.597 115.700 0.252 0.000 3.081 457 S HA 0.487 4.958 4.470 0.002 0.000 0.316 457 S C -0.962 173.915 174.600 0.460 0.000 1.089 457 S CA -0.208 58.257 58.200 0.441 0.000 0.897 457 S CB 0.790 64.097 63.200 0.178 0.000 1.358 457 S HN 0.842 nan 8.310 nan 0.000 0.678 458 D N 0.344 120.943 120.400 0.332 0.000 2.775 458 D HA -0.129 4.512 4.640 0.002 0.000 0.235 458 D C -0.721 175.586 176.300 0.013 0.000 1.120 458 D CA 0.395 54.471 54.000 0.126 0.000 0.708 458 D CB -1.233 39.576 40.800 0.016 0.000 1.084 458 D HN 0.325 nan 8.370 nan 0.000 0.434 459 F N 0.090 119.942 119.950 -0.163 0.000 2.697 459 F HA 0.245 4.773 4.527 0.002 0.000 0.297 459 F C 2.306 177.954 175.800 -0.254 0.000 1.203 459 F CA 0.333 58.118 58.000 -0.358 0.000 1.421 459 F CB -0.065 38.827 39.000 -0.180 0.000 1.033 459 F HN 0.136 nan 8.300 nan 0.000 0.512 460 G N -0.562 108.178 108.800 -0.101 0.000 2.470 460 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 460 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 460 G C 1.307 176.277 174.900 0.116 0.000 1.121 460 G CA 0.648 45.709 45.100 -0.064 0.000 0.766 460 G HN 0.282 nan 8.290 nan 0.000 0.553 461 F N 0.713 120.585 119.950 -0.130 0.000 2.704 461 F HA 0.241 4.769 4.527 0.002 0.000 0.304 461 F C 2.106 177.843 175.800 -0.104 0.000 1.094 461 F CA -1.753 56.187 58.000 -0.100 0.000 1.275 461 F CB -0.989 37.950 39.000 -0.101 0.000 1.073 461 F HN 0.178 nan 8.300 nan 0.000 0.586 462 C N 1.392 120.702 119.300 0.018 0.000 2.865 462 C HA 0.590 5.051 4.460 0.002 0.000 0.365 462 C C 0.577 175.595 174.990 0.046 0.000 1.330 462 C CA -0.367 58.650 59.018 -0.002 0.000 2.106 462 C CB -0.344 27.419 27.740 0.040 0.000 2.590 462 C HN 0.527 nan 8.230 nan 0.000 0.754 463 A N 1.033 123.882 122.820 0.048 0.000 2.609 463 A HA 0.713 5.034 4.320 0.002 0.000 0.291 463 A C -1.110 176.492 177.584 0.030 0.000 1.096 463 A CA -0.415 51.639 52.037 0.028 0.000 0.684 463 A CB 1.401 20.405 19.000 0.007 0.000 1.282 463 A HN 1.075 nan 8.150 nan 0.000 0.412 464 Q N 0.298 120.105 119.800 0.012 0.000 2.331 464 Q HA 0.702 5.043 4.340 0.002 0.000 0.267 464 Q C -1.461 174.534 176.000 -0.009 0.000 1.006 464 Q CA -0.317 55.495 55.803 0.014 0.000 0.818 464 Q CB 1.784 30.532 28.738 0.016 0.000 1.276 464 Q HN 0.843 nan 8.270 nan 0.000 0.450 469 V N 3.581 123.482 119.914 -0.022 0.000 2.361 469 V HA 0.314 4.435 4.120 0.002 0.000 0.252 469 V C -2.093 173.972 176.094 -0.049 0.000 0.986 469 V CA -0.651 61.629 62.300 -0.033 0.000 1.033 469 V CB 1.052 32.856 31.823 -0.031 0.000 1.282 469 V HN 0.208 nan 8.190 nan 0.000 0.514 470 P HA 0.151 nan 4.420 nan 0.000 0.245 470 P C 0.526 177.780 177.300 -0.076 0.000 1.206 470 P CA 0.518 63.588 63.100 -0.050 0.000 0.781 470 P CB 0.431 32.111 31.700 -0.035 0.000 0.994 471 R N -1.041 119.396 120.500 -0.104 0.000 2.919 471 R HA 0.614 4.955 4.340 0.002 0.000 0.260 471 R C -0.076 176.064 176.300 -0.267 0.000 1.067 471 R CA -0.915 55.081 56.100 -0.172 0.000 1.003 471 R CB 1.376 31.592 30.300 -0.140 0.000 1.192 471 R HN -0.253 nan 8.270 nan 0.000 0.488 472 R N 0.945 121.135 120.500 -0.517 0.000 2.873 472 R HA 0.541 4.882 4.340 0.002 0.000 0.264 472 R C -0.639 175.182 176.300 -0.798 0.000 1.026 472 R CA -0.673 55.051 56.100 -0.625 0.000 1.002 472 R CB 1.625 31.521 30.300 -0.675 0.000 1.174 472 R HN 0.486 nan 8.270 nan 0.000 0.488 476 V N 4.078 123.913 119.914 -0.132 0.000 3.159 476 V HA 1.046 5.167 4.120 0.002 0.000 0.308 476 V C 0.428 176.494 176.094 -0.046 0.000 1.190 476 V CA 0.536 62.685 62.300 -0.251 0.000 1.037 476 V CB 1.948 33.543 31.823 -0.381 0.000 1.060 476 V HN 1.396 nan 8.190 nan 0.000 0.437 477 G N 2.549 111.439 108.800 0.150 0.000 2.472 477 G HA2 -0.024 3.937 3.960 0.002 0.000 0.205 477 G HA3 -0.024 3.937 3.960 0.002 0.000 0.205 477 G C -0.398 174.672 174.900 0.283 0.000 1.270 477 G CA -0.139 45.151 45.100 0.317 0.000 0.974 477 G HN 1.111 nan 8.290 nan 0.000 0.542 478 T N 2.698 117.380 114.554 0.213 0.000 2.770 478 T HA 0.584 4.936 4.350 0.002 0.000 0.283 478 T C -1.392 173.546 174.700 0.396 0.000 0.988 478 T CA -0.606 61.640 62.100 0.244 0.000 0.957 478 T CB 2.198 71.094 68.868 0.047 0.000 0.930 478 T HN 0.331 nan 8.240 nan 0.000 0.443 479 P HA -0.182 nan 4.420 nan 0.000 0.217 479 P C 0.815 178.196 177.300 0.136 0.000 1.158 479 P CA 1.526 64.689 63.100 0.105 0.000 0.887 479 P CB -0.066 31.564 31.700 -0.115 0.000 0.792 480 Y N -3.345 117.189 120.300 0.390 0.000 2.571 480 Y HA -0.046 4.506 4.550 0.002 0.000 0.294 480 Y C 2.088 177.959 175.900 -0.049 0.000 1.141 480 Y CA 0.500 58.635 58.100 0.058 0.000 1.308 480 Y CB -0.592 37.638 38.460 -0.384 0.000 1.002 480 Y HN 0.127 nan 8.280 nan 0.000 0.551 481 W N -1.292 120.139 121.300 0.219 0.000 3.008 481 W HA 0.287 4.948 4.660 0.002 0.000 0.355 481 W C -0.131 176.528 176.519 0.234 0.000 1.095 481 W CA -0.452 56.998 57.345 0.174 0.000 1.738 481 W CB 0.081 29.605 29.460 0.106 0.000 1.091 481 W HN -0.031 nan 8.180 nan 0.000 0.574 482 M N 0.901 120.737 119.600 0.394 0.000 2.245 482 M HA 0.225 4.706 4.480 0.002 0.000 0.344 482 M C 0.765 177.189 176.300 0.206 0.000 1.170 482 M CA 0.188 55.627 55.300 0.232 0.000 1.135 482 M CB 0.801 33.458 32.600 0.095 0.000 1.574 482 M HN -0.181 nan 8.290 nan 0.000 0.452 483 A N 5.105 127.923 122.820 -0.004 0.000 2.425 483 A HA 0.328 4.649 4.320 0.002 0.000 0.249 483 A C -1.838 175.436 177.584 -0.516 0.000 1.084 483 A CA -1.394 50.347 52.037 -0.494 0.000 0.781 483 A CB -0.294 18.500 19.000 -0.343 0.000 1.019 483 A HN 0.627 nan 8.150 nan 0.000 0.490 484 P HA -0.247 nan 4.420 nan 0.000 0.216 484 P C 1.409 178.515 177.300 -0.323 0.000 1.153 484 P CA 1.849 64.664 63.100 -0.475 0.000 0.858 484 P CB 0.078 31.438 31.700 -0.566 0.000 0.789 485 E N 0.532 120.531 120.200 -0.335 0.000 2.077 485 E HA -0.184 4.167 4.350 0.002 0.000 0.193 485 E C 1.989 178.470 176.600 -0.199 0.000 0.989 485 E CA 1.487 57.757 56.400 -0.217 0.000 0.800 485 E CB -1.398 28.198 29.700 -0.173 0.000 0.746 485 E HN 0.244 nan 8.360 nan 0.000 0.452 486 L N 0.149 121.191 121.223 -0.300 0.000 2.109 486 L HA 0.051 4.392 4.340 0.002 0.000 0.207 486 L C 2.434 179.180 176.870 -0.208 0.000 1.086 486 L CA 1.285 55.899 54.840 -0.376 0.000 0.760 486 L CB -0.657 40.960 42.059 -0.737 0.000 0.910 486 L HN -0.020 nan 8.230 nan 0.000 0.437 487 I N 0.153 120.612 120.570 -0.185 0.000 2.361 487 I HA -0.210 3.961 4.170 0.002 0.000 0.251 487 I C 2.237 178.296 176.117 -0.098 0.000 1.133 487 I CA 1.262 62.488 61.300 -0.122 0.000 1.413 487 I CB -0.549 37.382 38.000 -0.115 0.000 1.073 487 I HN 0.273 nan 8.210 nan 0.000 0.424 488 S N 0.408 116.043 115.700 -0.108 0.000 2.515 488 S HA -0.005 4.467 4.470 0.002 0.000 0.231 488 S C 0.649 175.220 174.600 -0.048 0.000 0.987 488 S CA 0.180 58.333 58.200 -0.078 0.000 0.936 488 S CB -0.088 63.061 63.200 -0.085 0.000 0.766 488 S HN 0.309 nan 8.310 nan 0.000 0.528 489 R N 0.296 120.771 120.500 -0.041 0.000 3.423 489 R HA -0.152 4.189 4.340 0.002 0.000 0.271 489 R C -0.969 175.346 176.300 0.025 0.000 1.093 489 R CA 0.415 56.516 56.100 0.002 0.000 0.730 489 R CB -2.751 27.545 30.300 -0.007 0.000 1.190 489 R HN 0.407 nan 8.270 nan 0.000 0.437 490 L N 0.203 121.448 121.223 0.037 0.000 2.325 490 L HA 0.514 4.855 4.340 0.002 0.000 0.279 490 L C -1.758 175.201 176.870 0.148 0.000 1.054 490 L CA -2.399 52.473 54.840 0.054 0.000 0.804 490 L CB 0.584 42.655 42.059 0.020 0.000 1.200 490 L HN -0.254 nan 8.230 nan 0.000 0.436 491 P HA 0.028 nan 4.420 nan 0.000 0.265 491 P C -1.405 175.947 177.300 0.086 0.000 1.187 491 P CA 0.452 63.564 63.100 0.020 0.000 0.766 491 P CB 0.193 31.873 31.700 -0.034 0.000 0.820 492 Y N 0.197 120.472 120.300 -0.042 0.000 2.829 492 Y HA 0.886 5.438 4.550 0.002 0.000 0.322 492 Y C 0.002 175.876 175.900 -0.043 0.000 1.357 492 Y CA -1.028 57.045 58.100 -0.045 0.000 1.081 492 Y CB 0.562 38.992 38.460 -0.050 0.000 1.339 492 Y HN 0.619 nan 8.280 nan 0.000 0.469 493 G N -1.150 107.758 108.800 0.181 0.000 2.650 493 G HA2 0.422 4.383 3.960 0.002 0.000 0.310 493 G HA3 0.422 4.383 3.960 0.002 0.000 0.310 493 G C -2.671 172.256 174.900 0.044 0.000 1.270 493 G CA -1.108 44.028 45.100 0.060 0.000 0.810 493 G HN 0.317 nan 8.290 nan 0.000 0.493 494 P HA -0.158 nan 4.420 nan 0.000 0.219 494 P C 1.180 178.363 177.300 -0.196 0.000 1.149 494 P CA 1.619 64.546 63.100 -0.288 0.000 0.835 494 P CB 0.179 31.610 31.700 -0.449 0.000 0.778 495 E N -1.087 119.087 120.200 -0.043 0.000 2.418 495 E HA -0.096 4.255 4.350 0.002 0.000 0.197 495 E C 1.880 178.535 176.600 0.091 0.000 1.026 495 E CA 0.668 57.094 56.400 0.043 0.000 0.862 495 E CB -0.948 28.775 29.700 0.038 0.000 0.799 495 E HN 0.265 nan 8.360 nan 0.000 0.518 496 V N -0.889 119.073 119.914 0.079 0.000 2.358 496 V HA -0.228 3.894 4.120 0.002 0.000 0.246 496 V C 1.599 177.795 176.094 0.170 0.000 1.047 496 V CA 1.875 64.230 62.300 0.091 0.000 1.035 496 V CB -0.467 31.369 31.823 0.022 0.000 0.658 496 V HN -0.009 nan 8.190 nan 0.000 0.452 497 D N 0.526 121.027 120.400 0.168 0.000 2.221 497 D HA -0.102 4.539 4.640 0.002 0.000 0.204 497 D C 2.077 178.478 176.300 0.169 0.000 0.982 497 D CA 1.455 55.566 54.000 0.185 0.000 0.857 497 D CB -0.170 40.776 40.800 0.242 0.000 0.934 497 D HN 0.456 nan 8.370 nan 0.000 0.475 498 I N -0.184 120.496 120.570 0.184 0.000 2.353 498 I HA -0.191 3.980 4.170 0.002 0.000 0.248 498 I C 2.383 178.567 176.117 0.112 0.000 1.119 498 I CA 0.600 61.971 61.300 0.118 0.000 1.417 498 I CB -0.858 37.214 38.000 0.119 0.000 1.078 498 I HN 0.303 nan 8.210 nan 0.000 0.421 499 W N 2.551 123.855 121.300 0.006 0.000 2.355 499 W HA -0.206 4.455 4.660 0.002 0.000 0.309 499 W C 2.425 178.958 176.519 0.023 0.000 1.206 499 W CA 1.841 59.183 57.345 -0.005 0.000 1.284 499 W CB -0.233 29.224 29.460 -0.005 0.000 1.145 499 W HN 0.088 nan 8.180 nan 0.000 0.502 500 S N 1.508 117.334 115.700 0.209 0.000 2.383 500 S HA -0.221 4.250 4.470 0.002 0.000 0.227 500 S C 1.759 176.422 174.600 0.104 0.000 1.026 500 S CA 1.367 59.686 58.200 0.198 0.000 0.981 500 S CB -0.974 62.394 63.200 0.280 0.000 0.818 500 S HN 0.307 nan 8.310 nan 0.000 0.472 501 L N 2.778 124.028 121.223 0.045 0.000 2.042 501 L HA -0.016 4.325 4.340 0.002 0.000 0.210 501 L C 2.164 178.994 176.870 -0.067 0.000 1.076 501 L CA 2.144 56.984 54.840 -0.001 0.000 0.749 501 L CB -1.371 40.679 42.059 -0.014 0.000 0.893 501 L HN 0.275 nan 8.230 nan 0.000 0.432 502 G N 0.021 108.715 108.800 -0.177 0.000 2.422 502 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 502 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 502 G C 1.518 176.237 174.900 -0.303 0.000 1.146 502 G CA 0.935 45.860 45.100 -0.292 0.000 0.769 502 G HN 0.400 nan 8.290 nan 0.000 0.547 503 I N 0.648 121.021 120.570 -0.328 0.000 2.163 503 I HA -0.142 4.029 4.170 0.002 0.000 0.243 503 I C 2.737 178.762 176.117 -0.154 0.000 1.085 503 I CA 1.109 62.218 61.300 -0.319 0.000 1.347 503 I CB -1.068 36.700 38.000 -0.386 0.000 1.044 503 I HN 0.218 nan 8.210 nan 0.000 0.408 504 M N 0.238 119.859 119.600 0.036 0.000 2.106 504 M HA -0.210 4.271 4.480 0.002 0.000 0.259 504 M C 2.260 178.566 176.300 0.010 0.000 1.068 504 M CA 1.638 56.998 55.300 0.099 0.000 1.100 504 M CB -0.054 32.613 32.600 0.112 0.000 1.351 504 M HN 0.041 nan 8.290 nan 0.000 0.404 505 V N 0.359 120.263 119.914 -0.017 0.000 2.332 505 V HA -0.314 3.807 4.120 0.002 0.000 0.248 505 V C 2.229 178.295 176.094 -0.047 0.000 1.055 505 V CA 1.661 63.959 62.300 -0.003 0.000 1.038 505 V CB -0.857 30.983 31.823 0.028 0.000 0.651 505 V HN 0.491 nan 8.190 nan 0.000 0.450 506 I N -0.143 120.363 120.570 -0.106 0.000 2.226 506 I HA -0.257 3.914 4.170 0.002 0.000 0.245 506 I C 2.631 178.678 176.117 -0.117 0.000 1.100 506 I CA 1.756 62.976 61.300 -0.133 0.000 1.374 506 I CB -0.630 37.248 38.000 -0.204 0.000 1.057 506 I HN 0.456 nan 8.210 nan 0.000 0.413 507 E N 0.666 120.799 120.200 -0.112 0.000 2.070 507 E HA -0.256 4.095 4.350 0.002 0.000 0.197 507 E C 2.274 178.847 176.600 -0.044 0.000 1.004 507 E CA 1.471 57.821 56.400 -0.082 0.000 0.805 507 E CB -0.064 29.628 29.700 -0.013 0.000 0.744 507 E HN 0.431 nan 8.360 nan 0.000 0.451 508 M N -0.155 119.431 119.600 -0.022 0.000 2.549 508 M HA -0.104 4.377 4.480 0.002 0.000 0.260 508 M C 1.744 178.035 176.300 -0.015 0.000 1.076 508 M CA 0.686 55.982 55.300 -0.006 0.000 1.090 508 M CB 0.364 32.971 32.600 0.012 0.000 1.418 508 M HN 0.058 nan 8.290 nan 0.000 0.486 509 V N -1.369 118.525 119.914 -0.033 0.000 2.911 509 V HA -0.013 4.108 4.120 0.002 0.000 0.237 509 V C 1.033 177.100 176.094 -0.045 0.000 1.156 509 V CA 1.020 63.298 62.300 -0.037 0.000 1.180 509 V CB 0.284 32.080 31.823 -0.045 0.000 0.932 509 V HN 0.190 nan 8.190 nan 0.000 0.483 510 D N -0.141 120.221 120.400 -0.064 0.000 2.369 510 D HA 0.245 4.886 4.640 0.002 0.000 0.211 510 D C 1.789 178.050 176.300 -0.066 0.000 1.077 510 D CA 1.010 54.968 54.000 -0.070 0.000 0.842 510 D CB 0.907 41.647 40.800 -0.100 0.000 0.947 510 D HN 0.437 nan 8.370 nan 0.000 0.509 511 G N 0.985 109.750 108.800 -0.059 0.000 2.257 511 G HA2 -0.307 3.654 3.960 0.002 0.000 0.267 511 G HA3 -0.307 3.654 3.960 0.002 0.000 0.267 511 G C 0.423 175.285 174.900 -0.064 0.000 0.984 511 G CA 0.620 45.692 45.100 -0.047 0.000 0.626 511 G HN 0.428 nan 8.290 nan 0.000 0.540 512 E N -0.270 119.863 120.200 -0.112 0.000 2.412 512 E HA 0.464 4.815 4.350 0.002 0.000 0.279 512 E C -2.785 173.620 176.600 -0.325 0.000 0.984 512 E CA -1.704 54.573 56.400 -0.204 0.000 0.788 512 E CB 2.936 32.613 29.700 -0.039 0.000 1.277 512 E HN 0.119 nan 8.360 nan 0.000 0.455 513 P HA 0.291 nan 4.420 nan 0.000 0.276 513 P C -2.695 174.331 177.300 -0.456 0.000 1.261 513 P CA -1.642 61.073 63.100 -0.642 0.000 0.800 513 P CB -0.208 30.798 31.700 -1.157 0.000 1.066 514 P HA 0.183 nan 4.420 nan 0.000 0.275 514 P C -0.797 176.304 177.300 -0.332 0.000 1.227 514 P CA 0.047 62.825 63.100 -0.536 0.000 0.781 514 P CB -0.201 31.028 31.700 -0.783 0.000 0.906 515 Y N -0.847 119.495 120.300 0.070 0.000 4.134 515 Y HA -0.240 4.311 4.550 0.002 0.000 0.234 515 Y C 0.791 176.888 175.900 0.330 0.000 1.200 515 Y CA -0.399 57.800 58.100 0.166 0.000 1.958 515 Y CB -2.758 35.802 38.460 0.166 0.000 1.605 515 Y HN 0.278 nan 8.280 nan 0.000 0.690 516 F N 1.751 121.710 119.950 0.013 0.000 2.569 516 F HA 0.064 4.592 4.527 0.002 0.000 0.295 516 F C 1.432 177.206 175.800 -0.043 0.000 1.115 516 F CA 1.398 59.250 58.000 -0.246 0.000 1.450 516 F CB -0.136 38.620 39.000 -0.406 0.000 1.107 516 F HN 0.237 nan 8.300 nan 0.000 0.563 517 N N -0.515 118.211 118.700 0.043 0.000 2.398 517 N HA -0.017 4.725 4.740 0.002 0.000 0.188 517 N C -0.242 175.292 175.510 0.040 0.000 1.122 517 N CA 0.179 53.205 53.050 -0.041 0.000 0.866 517 N CB -0.177 38.303 38.487 -0.013 0.000 0.970 517 N HN 0.144 nan 8.380 nan 0.000 0.462 518 E N 1.041 121.332 120.200 0.151 0.000 2.231 518 E HA 0.319 4.671 4.350 0.002 0.000 0.277 518 E C -2.416 174.295 176.600 0.185 0.000 0.999 518 E CA -2.126 54.360 56.400 0.144 0.000 0.827 518 E CB 0.696 30.483 29.700 0.145 0.000 1.101 518 E HN 0.035 nan 8.360 nan 0.000 0.393 519 P HA -0.017 nan 4.420 nan 0.000 0.269 519 P C -1.794 175.537 177.300 0.052 0.000 1.217 519 P CA -0.789 62.368 63.100 0.095 0.000 0.783 519 P CB -0.022 31.704 31.700 0.044 0.000 0.898 520 P HA -0.144 nan 4.420 nan 0.000 0.216 520 P C 1.173 178.392 177.300 -0.135 0.000 1.150 520 P CA 1.594 64.607 63.100 -0.144 0.000 0.843 520 P CB -0.132 31.543 31.700 -0.040 0.000 0.787 521 L N -0.620 120.566 121.223 -0.062 0.000 2.102 521 L HA 0.017 4.358 4.340 0.002 0.000 0.202 521 L C 2.723 179.554 176.870 -0.065 0.000 1.076 521 L CA 1.279 56.085 54.840 -0.057 0.000 0.761 521 L CB -0.963 41.077 42.059 -0.033 0.000 0.921 521 L HN -0.162 nan 8.230 nan 0.000 0.444 522 K N 0.568 120.938 120.400 -0.050 0.000 2.127 522 K HA -0.249 4.072 4.320 0.002 0.000 0.208 522 K C 2.054 178.601 176.600 -0.087 0.000 1.047 522 K CA 1.583 57.837 56.287 -0.056 0.000 0.927 522 K CB -0.136 32.346 32.500 -0.030 0.000 0.716 522 K HN 0.302 nan 8.250 nan 0.000 0.450 523 A N 0.787 123.554 122.820 -0.088 0.000 1.873 523 A HA -0.147 4.174 4.320 0.002 0.000 0.215 523 A C 2.127 179.638 177.584 -0.122 0.000 1.186 523 A CA 1.755 53.732 52.037 -0.100 0.000 0.616 523 A CB -0.482 18.415 19.000 -0.172 0.000 0.823 523 A HN 0.364 nan 8.150 nan 0.000 0.442 524 M N -0.680 118.846 119.600 -0.123 0.000 2.108 524 M HA -0.182 4.299 4.480 0.002 0.000 0.261 524 M C 2.374 178.623 176.300 -0.085 0.000 1.066 524 M CA 2.031 57.280 55.300 -0.086 0.000 1.107 524 M CB -0.366 32.189 32.600 -0.076 0.000 1.356 524 M HN 0.314 nan 8.290 nan 0.000 0.406 525 K N 0.172 120.514 120.400 -0.097 0.000 2.103 525 K HA -0.076 4.246 4.320 0.002 0.000 0.207 525 K C 1.779 178.302 176.600 -0.129 0.000 1.048 525 K CA 1.443 57.671 56.287 -0.098 0.000 0.930 525 K CB -0.479 31.968 32.500 -0.088 0.000 0.716 525 K HN 0.446 nan 8.250 nan 0.000 0.444 526 M N -0.433 119.047 119.600 -0.200 0.000 2.117 526 M HA -0.071 4.410 4.480 0.002 0.000 0.262 526 M C 2.033 178.198 176.300 -0.225 0.000 1.065 526 M CA 1.449 56.552 55.300 -0.329 0.000 1.114 526 M CB -0.249 31.916 32.600 -0.726 0.000 1.361 526 M HN 0.163 nan 8.290 nan 0.000 0.408 527 I N -0.433 120.072 120.570 -0.107 0.000 2.163 527 I HA -0.249 3.922 4.170 0.002 0.000 0.240 527 I C 2.461 178.571 176.117 -0.011 0.000 1.081 527 I CA 1.403 62.734 61.300 0.051 0.000 1.353 527 I CB -1.084 36.992 38.000 0.126 0.000 1.054 527 I HN 0.344 nan 8.210 nan 0.000 0.407 528 R N 1.514 121.977 120.500 -0.062 0.000 2.280 528 R HA -0.132 4.209 4.340 0.002 0.000 0.207 528 R C -0.325 175.930 176.300 -0.074 0.000 1.043 528 R CA 0.995 57.042 56.100 -0.088 0.000 1.006 528 R CB -0.266 29.980 30.300 -0.091 0.000 0.885 528 R HN 0.540 nan 8.270 nan 0.000 0.467 529 D N -0.814 119.548 120.400 -0.063 0.000 2.963 529 D HA 0.254 4.895 4.640 0.002 0.000 0.361 529 D C -0.554 175.725 176.300 -0.035 0.000 1.317 529 D CA -0.664 53.306 54.000 -0.051 0.000 0.832 529 D CB 0.081 40.849 40.800 -0.054 0.000 1.135 529 D HN -0.108 nan 8.370 nan 0.000 0.476 530 N N -0.305 118.387 118.700 -0.013 0.000 3.277 530 N HA 0.361 5.102 4.740 0.002 0.000 0.278 530 N C -0.939 174.598 175.510 0.044 0.000 1.544 530 N CA -0.703 52.360 53.050 0.020 0.000 0.869 530 N CB 1.410 39.924 38.487 0.045 0.000 1.584 530 N HN -0.013 nan 8.380 nan 0.000 0.564 531 L N 1.279 122.542 121.223 0.066 0.000 2.468 531 L HA 0.363 4.704 4.340 0.002 0.000 0.254 531 L C -1.886 175.079 176.870 0.157 0.000 1.171 531 L CA -1.367 53.524 54.840 0.085 0.000 0.809 531 L CB 0.084 42.181 42.059 0.064 0.000 1.155 531 L HN 0.295 nan 8.230 nan 0.000 0.473 532 P HA -0.022 nan 4.420 nan 0.000 0.263 532 P C -2.423 174.966 177.300 0.149 0.000 1.168 532 P CA -0.446 62.834 63.100 0.299 0.000 0.759 532 P CB -0.339 31.495 31.700 0.224 0.000 0.782 533 P HA 0.267 nan 4.420 nan 0.000 0.277 533 P C -0.509 176.735 177.300 -0.094 0.000 1.240 533 P CA -0.294 62.802 63.100 -0.007 0.000 0.798 533 P CB 0.965 32.619 31.700 -0.076 0.000 0.979 534 R N 0.888 121.328 120.500 -0.100 0.000 2.573 534 R HA 0.549 4.890 4.340 0.002 0.000 0.272 534 R C 0.027 176.253 176.300 -0.124 0.000 1.009 534 R CA -0.941 55.103 56.100 -0.093 0.000 1.059 534 R CB 0.260 30.525 30.300 -0.060 0.000 1.112 534 R HN 0.408 nan 8.270 nan 0.000 0.517 535 L N 1.797 122.962 121.223 -0.098 0.000 2.331 535 L HA 0.150 4.491 4.340 0.002 0.000 0.278 535 L C 1.145 177.971 176.870 -0.073 0.000 1.106 535 L CA 0.028 54.813 54.840 -0.093 0.000 0.824 535 L CB 0.951 42.967 42.059 -0.071 0.000 1.142 535 L HN 0.603 nan 8.230 nan 0.000 0.443 536 K N 1.877 122.230 120.400 -0.078 0.000 2.418 536 K HA 0.016 4.337 4.320 0.002 0.000 0.195 536 K C 0.613 177.194 176.600 -0.032 0.000 1.035 536 K CA 0.902 57.154 56.287 -0.058 0.000 1.003 536 K CB 0.242 32.702 32.500 -0.067 0.000 0.793 536 K HN 0.640 nan 8.250 nan 0.000 0.494 537 N N -1.393 117.290 118.700 -0.028 0.000 2.683 537 N HA 0.179 4.920 4.740 0.002 0.000 0.220 537 N C 0.182 175.705 175.510 0.022 0.000 1.163 537 N CA 0.485 53.535 53.050 -0.000 0.000 1.149 537 N CB 0.092 38.571 38.487 -0.013 0.000 1.495 537 N HN -0.029 nan 8.380 nan 0.000 0.550 538 L N -0.199 121.028 121.223 0.007 0.000 3.570 538 L HA -0.301 4.040 4.340 0.002 0.000 0.382 538 L C 1.011 177.924 176.870 0.072 0.000 0.698 538 L CA 2.122 56.972 54.840 0.017 0.000 2.990 538 L CB -1.618 40.445 42.059 0.006 0.000 0.731 538 L HN 0.605 nan 8.230 nan 0.000 0.725 539 H N 0.593 119.648 119.070 -0.025 0.000 2.567 539 H HA 0.156 4.713 4.556 0.002 0.000 0.276 539 H C 1.122 176.441 175.328 -0.015 0.000 1.016 539 H CA 1.694 57.731 56.048 -0.018 0.000 1.186 539 H CB 0.106 29.858 29.762 -0.016 0.000 1.351 539 H HN 0.539 nan 8.280 nan 0.000 0.605 540 K N 0.062 120.418 120.400 -0.073 0.000 2.592 540 K HA 0.217 4.538 4.320 0.002 0.000 0.203 540 K C -0.942 175.623 176.600 -0.057 0.000 1.070 540 K CA -0.052 56.161 56.287 -0.122 0.000 1.062 540 K CB 1.614 34.047 32.500 -0.111 0.000 0.814 540 K HN -0.058 nan 8.250 nan 0.000 0.502 541 V N 2.396 122.292 119.914 -0.030 0.000 2.326 541 V HA 0.081 4.203 4.120 0.002 0.000 0.281 541 V C 0.334 176.416 176.094 -0.021 0.000 1.015 541 V CA -0.984 61.297 62.300 -0.031 0.000 0.823 541 V CB 1.224 33.021 31.823 -0.043 0.000 1.009 541 V HN 0.361 nan 8.190 nan 0.000 0.436 542 S N 5.624 121.319 115.700 -0.008 0.000 2.561 542 S HA 0.066 4.537 4.470 0.002 0.000 0.294 542 S C -1.376 173.228 174.600 0.007 0.000 1.294 542 S CA -0.252 57.959 58.200 0.018 0.000 1.055 542 S CB 0.566 63.806 63.200 0.067 0.000 0.819 542 S HN 0.556 nan 8.310 nan 0.000 0.503 543 P HA -0.163 nan 4.420 nan 0.000 0.217 543 P C 1.684 179.012 177.300 0.046 0.000 1.148 543 P CA 1.823 64.941 63.100 0.030 0.000 0.834 543 P CB -0.170 31.554 31.700 0.040 0.000 0.783 544 S N -1.980 113.769 115.700 0.081 0.000 2.446 544 S HA -0.017 4.455 4.470 0.002 0.000 0.225 544 S C 1.884 176.493 174.600 0.015 0.000 1.016 544 S CA 0.287 58.587 58.200 0.168 0.000 0.943 544 S CB -1.348 62.015 63.200 0.271 0.000 0.786 544 S HN 0.079 nan 8.310 nan 0.000 0.508 545 L N 1.338 122.375 121.223 -0.310 0.000 2.044 545 L HA -0.042 4.299 4.340 0.002 0.000 0.205 545 L C 2.471 179.192 176.870 -0.249 0.000 1.075 545 L CA 1.336 55.694 54.840 -0.802 0.000 0.747 545 L CB -0.320 41.265 42.059 -0.789 0.000 0.903 545 L HN 0.295 nan 8.230 nan 0.000 0.435 546 K N -0.312 120.009 120.400 -0.130 0.000 2.015 546 K HA -0.203 4.118 4.320 0.002 0.000 0.216 546 K C 1.950 178.527 176.600 -0.038 0.000 1.052 546 K CA 1.619 57.867 56.287 -0.064 0.000 0.937 546 K CB -0.951 31.531 32.500 -0.030 0.000 0.719 546 K HN 0.462 nan 8.250 nan 0.000 0.446 547 G N 1.100 109.908 108.800 0.014 0.000 2.450 547 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 547 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 547 G C 1.360 176.248 174.900 -0.020 0.000 1.130 547 G CA 0.596 45.727 45.100 0.051 0.000 0.760 547 G HN 0.271 nan 8.290 nan 0.000 0.557 548 F N 0.731 120.519 119.950 -0.269 0.000 2.075 548 F HA 0.048 4.576 4.527 0.002 0.000 0.297 548 F C 2.279 177.885 175.800 -0.325 0.000 1.113 548 F CA 1.338 59.049 58.000 -0.480 0.000 1.218 548 F CB -0.305 38.355 39.000 -0.567 0.000 0.984 548 F HN 0.093 nan 8.300 nan 0.000 0.472 549 L N 0.427 121.494 121.223 -0.259 0.000 2.156 549 L HA -0.150 4.191 4.340 0.002 0.000 0.208 549 L C 1.710 178.430 176.870 -0.251 0.000 1.095 549 L CA 1.585 56.234 54.840 -0.318 0.000 0.770 549 L CB -0.795 41.152 42.059 -0.186 0.000 0.914 549 L HN 0.019 nan 8.230 nan 0.000 0.439 550 D N -0.592 119.710 120.400 -0.164 0.000 2.309 550 D HA -0.127 4.514 4.640 0.002 0.000 0.212 550 D C 1.930 178.170 176.300 -0.100 0.000 0.968 550 D CA 0.553 54.493 54.000 -0.101 0.000 0.882 550 D CB -0.055 40.715 40.800 -0.052 0.000 0.918 550 D HN 0.194 nan 8.370 nan 0.000 0.503 551 R N -0.090 120.306 120.500 -0.173 0.000 2.275 551 R HA 0.146 4.487 4.340 0.002 0.000 0.199 551 R C 1.927 178.140 176.300 -0.144 0.000 0.989 551 R CA 0.215 56.224 56.100 -0.151 0.000 1.016 551 R CB 0.024 30.200 30.300 -0.207 0.000 0.918 551 R HN 0.338 nan 8.270 nan 0.000 0.473 552 L N -1.111 119.993 121.223 -0.198 0.000 2.467 552 L HA 0.263 4.604 4.340 0.002 0.000 0.213 552 L C 1.171 178.025 176.870 -0.027 0.000 1.053 552 L CA 0.113 54.866 54.840 -0.145 0.000 0.847 552 L CB -0.153 41.743 42.059 -0.272 0.000 1.075 552 L HN -0.098 nan 8.230 nan 0.000 0.479 553 L N 2.927 124.093 121.223 -0.095 0.000 2.796 553 L HA 0.292 4.634 4.340 0.002 0.000 0.235 553 L C -0.668 176.385 176.870 0.305 0.000 1.344 553 L CA -0.218 54.577 54.840 -0.075 0.000 1.245 553 L CB 0.135 42.009 42.059 -0.308 0.000 1.556 553 L HN 0.006 nan 8.230 nan 0.000 0.423 554 V N -0.328 119.812 119.914 0.378 0.000 2.715 554 V HA 0.327 4.448 4.120 0.002 0.000 0.310 554 V C 1.009 177.197 176.094 0.157 0.000 1.054 554 V CA -0.686 61.761 62.300 0.245 0.000 0.928 554 V CB 2.541 34.431 31.823 0.111 0.000 1.007 554 V HN 0.408 nan 8.190 nan 0.000 0.437 555 R N 0.435 120.950 120.500 0.025 0.000 2.210 555 R HA 0.050 4.391 4.340 0.002 0.000 0.203 555 R C 0.276 176.506 176.300 -0.116 0.000 1.010 555 R CA 0.246 56.259 56.100 -0.144 0.000 1.008 555 R CB 0.183 30.408 30.300 -0.125 0.000 0.923 555 R HN 0.830 nan 8.270 nan 0.000 0.469 556 D N 1.004 121.376 120.400 -0.046 0.000 2.338 556 D HA 0.049 4.691 4.640 0.002 0.000 0.255 556 D C -1.805 174.480 176.300 -0.025 0.000 1.237 556 D CA -2.332 51.646 54.000 -0.036 0.000 0.883 556 D CB 1.509 42.301 40.800 -0.014 0.000 1.087 556 D HN -0.154 nan 8.370 nan 0.000 0.485 557 P HA -0.123 nan 4.420 nan 0.000 0.218 557 P C 0.796 178.099 177.300 0.004 0.000 1.146 557 P CA 1.257 64.346 63.100 -0.017 0.000 0.813 557 P CB 0.209 31.896 31.700 -0.021 0.000 0.778 558 A N -1.194 121.626 122.820 0.001 0.000 2.016 558 A HA -0.090 4.231 4.320 0.002 0.000 0.217 558 A C 2.004 179.597 177.584 0.015 0.000 1.162 558 A CA 1.206 53.248 52.037 0.008 0.000 0.662 558 A CB -0.645 18.357 19.000 0.003 0.000 0.812 558 A HN 0.098 nan 8.150 nan 0.000 0.450 559 Q N -0.834 118.975 119.800 0.016 0.000 2.172 559 Q HA 0.273 4.614 4.340 0.002 0.000 0.217 559 Q C 0.407 176.423 176.000 0.028 0.000 0.832 559 Q CA -0.029 55.786 55.803 0.021 0.000 1.010 559 Q CB 0.277 29.026 28.738 0.018 0.000 1.133 559 Q HN 0.532 nan 8.270 nan 0.000 0.489 560 R N -0.473 120.048 120.500 0.034 0.000 2.536 560 R HA 0.715 5.056 4.340 0.002 0.000 0.279 560 R C -0.553 175.773 176.300 0.044 0.000 1.001 560 R CA -0.296 55.830 56.100 0.044 0.000 1.027 560 R CB 0.944 31.283 30.300 0.066 0.000 1.096 560 R HN 0.212 nan 8.270 nan 0.000 0.502 561 A N 1.184 124.025 122.820 0.035 0.000 2.406 561 A HA 0.242 4.564 4.320 0.002 0.000 0.243 561 A C -0.056 177.572 177.584 0.074 0.000 1.082 561 A CA -0.124 51.937 52.037 0.040 0.000 0.786 561 A CB 0.282 19.286 19.000 0.007 0.000 1.029 561 A HN 0.790 nan 8.150 nan 0.000 0.495 562 T N -1.685 112.922 114.554 0.089 0.000 2.943 562 T HA 0.583 4.934 4.350 0.002 0.000 0.284 562 T C 1.235 176.000 174.700 0.109 0.000 1.015 562 T CA -0.127 62.065 62.100 0.153 0.000 1.042 562 T CB 1.473 70.434 68.868 0.156 0.000 1.055 562 T HN 1.298 nan 8.240 nan 0.000 0.500 563 A N 1.692 124.565 122.820 0.089 0.000 1.884 563 A HA -0.027 4.294 4.320 0.002 0.000 0.219 563 A C 2.601 180.170 177.584 -0.026 0.000 1.197 563 A CA 2.431 54.399 52.037 -0.116 0.000 0.637 563 A CB -1.602 17.083 19.000 -0.525 0.000 0.827 563 A HN 1.318 nan 8.150 nan 0.000 0.450 564 A N -0.839 121.993 122.820 0.020 0.000 1.902 564 A HA -0.184 4.137 4.320 0.002 0.000 0.217 564 A C 1.961 179.578 177.584 0.054 0.000 1.181 564 A CA 1.689 53.749 52.037 0.038 0.000 0.623 564 A CB -0.545 18.487 19.000 0.053 0.000 0.818 564 A HN 0.659 nan 8.150 nan 0.000 0.443 565 E N -0.460 119.777 120.200 0.063 0.000 2.153 565 E HA -0.122 4.229 4.350 0.002 0.000 0.194 565 E C 1.820 178.475 176.600 0.091 0.000 0.988 565 E CA 0.996 57.439 56.400 0.071 0.000 0.811 565 E CB -0.210 29.531 29.700 0.068 0.000 0.746 565 E HN 0.651 nan 8.360 nan 0.000 0.466 566 L N 0.340 121.612 121.223 0.080 0.000 2.240 566 L HA -0.109 4.232 4.340 0.002 0.000 0.211 566 L C 2.193 179.169 176.870 0.176 0.000 1.106 566 L CA 0.339 55.247 54.840 0.112 0.000 0.793 566 L CB -0.128 41.951 42.059 0.034 0.000 0.927 566 L HN 0.116 nan 8.230 nan 0.000 0.446 567 L N -0.307 120.989 121.223 0.121 0.000 2.191 567 L HA -0.188 4.153 4.340 0.002 0.000 0.212 567 L C 2.281 179.224 176.870 0.123 0.000 1.103 567 L CA 1.193 56.104 54.840 0.118 0.000 0.769 567 L CB -0.450 41.654 42.059 0.074 0.000 0.908 567 L HN 0.162 nan 8.230 nan 0.000 0.438 568 K N -1.157 119.316 120.400 0.122 0.000 2.555 568 K HA -0.067 4.254 4.320 0.002 0.000 0.193 568 K C 0.625 177.307 176.600 0.137 0.000 1.032 568 K CA 0.096 56.446 56.287 0.105 0.000 1.004 568 K CB -0.198 32.355 32.500 0.088 0.000 0.804 568 K HN 0.319 nan 8.250 nan 0.000 0.496 569 H N 0.970 120.109 119.070 0.116 0.000 2.525 569 H HA 0.063 4.620 4.556 0.002 0.000 0.339 569 H C -2.054 173.359 175.328 0.142 0.000 1.109 569 H CA -1.670 54.470 56.048 0.154 0.000 1.352 569 H CB 1.845 31.756 29.762 0.248 0.000 1.461 569 H HN -0.165 nan 8.280 nan 0.000 0.533 570 P HA -0.108 nan 4.420 nan 0.000 0.222 570 P C 1.427 178.700 177.300 -0.045 0.000 1.153 570 P CA 0.466 63.447 63.100 -0.198 0.000 0.798 570 P CB -0.140 31.425 31.700 -0.225 0.000 0.796 571 F N 0.767 120.706 119.950 -0.019 0.000 2.192 571 F HA -0.179 4.349 4.527 0.002 0.000 0.301 571 F C 1.529 177.284 175.800 -0.075 0.000 1.079 571 F CA 1.384 59.404 58.000 0.034 0.000 1.303 571 F CB -0.903 38.144 39.000 0.077 0.000 1.024 571 F HN -0.228 nan 8.300 nan 0.000 0.494 572 L N 0.000 121.159 121.223 -0.107 0.000 2.675 572 L HA 0.005 4.346 4.340 0.002 0.000 0.238 572 L C 2.337 179.096 176.870 -0.184 0.000 1.155 572 L CA 0.513 55.234 54.840 -0.198 0.000 0.881 572 L CB -0.768 41.342 42.059 0.086 0.000 1.008 572 L HN 0.282 nan 8.230 nan 0.000 0.443 573 A N 0.633 123.342 122.820 -0.186 0.000 2.067 573 A HA -0.132 4.189 4.320 0.002 0.000 0.217 573 A C 2.015 179.490 177.584 -0.182 0.000 1.156 573 A CA 1.036 52.988 52.037 -0.142 0.000 0.683 573 A CB -0.149 18.788 19.000 -0.105 0.000 0.808 573 A HN 0.531 nan 8.150 nan 0.000 0.455 574 K N -0.428 119.795 120.400 -0.295 0.000 2.372 574 K HA 0.591 4.912 4.320 0.002 0.000 0.200 574 K C 0.462 176.905 176.600 -0.262 0.000 1.022 574 K CA 0.329 56.455 56.287 -0.269 0.000 1.125 574 K CB 0.062 32.381 32.500 -0.301 0.000 0.855 574 K HN 0.205 nan 8.250 nan 0.000 0.524 575 A N 1.584 124.246 122.820 -0.263 0.000 2.511 575 A HA 0.420 4.741 4.320 0.002 0.000 0.242 575 A C 0.619 178.128 177.584 -0.126 0.000 1.069 575 A CA 0.157 52.077 52.037 -0.195 0.000 0.763 575 A CB 0.109 19.014 19.000 -0.159 0.000 1.001 575 A HN 0.448 nan 8.150 nan 0.000 0.498 576 G N 1.734 110.473 108.800 -0.101 0.000 2.511 576 G HA2 0.632 4.593 3.960 0.002 0.000 0.316 576 G HA3 0.632 4.593 3.960 0.002 0.000 0.316 576 G C -2.291 172.575 174.900 -0.057 0.000 1.210 576 G CA -1.323 43.733 45.100 -0.073 0.000 0.969 576 G HN 0.659 nan 8.290 nan 0.000 0.492 577 P HA 0.221 nan 4.420 nan 0.000 0.275 577 P C -2.088 175.190 177.300 -0.037 0.000 1.266 577 P CA -1.178 61.898 63.100 -0.039 0.000 0.793 577 P CB 0.788 32.467 31.700 -0.035 0.000 1.074 578 P HA -0.230 nan 4.420 nan 0.000 0.217 578 P C 1.555 178.829 177.300 -0.043 0.000 1.151 578 P CA 2.463 65.542 63.100 -0.035 0.000 0.849 578 P CB -0.595 31.087 31.700 -0.030 0.000 0.787 579 A N 0.158 122.953 122.820 -0.042 0.000 1.971 579 A HA -0.306 4.016 4.320 0.002 0.000 0.222 579 A C 2.342 179.897 177.584 -0.048 0.000 1.182 579 A CA 2.734 54.743 52.037 -0.046 0.000 0.649 579 A CB -1.727 17.250 19.000 -0.038 0.000 0.818 579 A HN 0.408 nan 8.150 nan 0.000 0.458 580 S N -0.182 115.491 115.700 -0.044 0.000 2.423 580 S HA -0.051 4.420 4.470 0.002 0.000 0.231 580 S C 1.764 176.338 174.600 -0.043 0.000 1.014 580 S CA 1.213 59.387 58.200 -0.042 0.000 0.965 580 S CB -0.596 62.579 63.200 -0.042 0.000 0.785 580 S HN 0.533 nan 8.310 nan 0.000 0.495 581 I N 2.632 123.174 120.570 -0.046 0.000 2.353 581 I HA -0.096 4.075 4.170 0.002 0.000 0.248 581 I C 2.638 178.717 176.117 -0.064 0.000 1.119 581 I CA 1.200 62.472 61.300 -0.048 0.000 1.417 581 I CB -1.203 36.770 38.000 -0.044 0.000 1.078 581 I HN 0.317 nan 8.210 nan 0.000 0.421 582 V N -0.124 119.740 119.914 -0.084 0.000 2.469 582 V HA -0.109 4.012 4.120 0.002 0.000 0.251 582 V C -0.731 175.306 176.094 -0.095 0.000 1.064 582 V CA 1.304 63.532 62.300 -0.120 0.000 1.066 582 V CB -2.648 29.082 31.823 -0.154 0.000 0.667 582 V HN 0.305 nan 8.190 nan 0.000 0.461 583 P HA 0.212 nan 4.420 nan 0.000 0.253 583 P C 1.200 178.475 177.300 -0.041 0.000 1.281 583 P CA 0.591 63.661 63.100 -0.051 0.000 0.792 583 P CB 0.051 31.727 31.700 -0.040 0.000 1.193 584 L N -2.127 119.070 121.223 -0.043 0.000 2.362 584 L HA 0.209 4.550 4.340 0.002 0.000 0.204 584 L C 2.201 179.050 176.870 -0.034 0.000 1.060 584 L CA 0.895 55.718 54.840 -0.030 0.000 0.827 584 L CB -0.429 41.617 42.059 -0.021 0.000 1.027 584 L HN -0.152 nan 8.230 nan 0.000 0.474 585 M N -1.013 118.558 119.600 -0.048 0.000 2.492 585 M HA -0.056 4.426 4.480 0.002 0.000 0.262 585 M C 1.957 178.226 176.300 -0.053 0.000 1.090 585 M CA 0.799 56.069 55.300 -0.049 0.000 1.110 585 M CB 0.090 32.657 32.600 -0.056 0.000 1.407 585 M HN -0.053 nan 8.290 nan 0.000 0.470 586 R N 0.929 121.392 120.500 -0.061 0.000 2.189 586 R HA -0.039 4.302 4.340 0.002 0.000 0.223 586 R C 0.822 177.100 176.300 -0.037 0.000 1.092 586 R CA 0.735 56.805 56.100 -0.050 0.000 0.989 586 R CB -0.152 30.116 30.300 -0.055 0.000 0.876 586 R HN 0.505 nan 8.270 nan 0.000 0.457 587 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 587 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 587 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 587 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 587 Q HN 0.000 nan 8.270 nan 0.000 0.481