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 3l5i_1_A DATA FIRST_RESID 301 DATA SEQUENCE EDRPSKAPSF WYKIDPSHTQ GYRTVQLVWK TLPPFEANGK ILDYEVTLTR DATA SEQUENCE WKSHLQNYTV NATKLTVNLT NDRYLATLTV RNLVGKSDAA VLTIPACDFQ DATA SEQUENCE ATHPVXDLKA FPKDNXLWVE WTTPRESVKK YILEWcVLSD KAPcITDWQQ DATA SEQUENCE EDGTVHRTYL RGNLAESKCY LITVTPVYAD GPGSPESIKA YLKQAPPSKG DATA SEQUENCE PTVRTKKVGK NEAVLEWDQL PVDVQNGFIR NYTIFYRTII GNETAVNVDS DATA SEQUENCE SHTEYTLSSL TSDTLYXVRX AAYTDEGGKD GPEFTFTTPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.599 176.600 -0.001 0.000 1.382 301 E CA 0.000 56.400 56.400 0.000 0.000 0.976 301 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 302 D N -0.416 119.983 120.400 -0.002 0.000 2.523 302 D HA 0.338 4.977 4.640 -0.002 0.000 0.236 302 D C -0.982 175.311 176.300 -0.012 0.000 1.094 302 D CA -0.734 53.263 54.000 -0.004 0.000 0.942 302 D CB 1.639 42.441 40.800 0.003 0.000 1.447 302 D HN 0.521 nan 8.370 nan 0.000 0.479 303 R N 0.679 121.169 120.500 -0.016 0.000 2.580 303 R HA 0.572 4.911 4.340 -0.002 0.000 0.267 303 R C -2.330 173.953 176.300 -0.028 0.000 1.125 303 R CA -1.419 54.665 56.100 -0.028 0.000 1.188 303 R CB -0.660 29.621 30.300 -0.031 0.000 1.155 303 R HN 0.138 nan 8.270 nan 0.000 0.586 304 P HA -0.052 nan 4.420 nan 0.000 0.266 304 P C 0.091 177.375 177.300 -0.025 0.000 1.195 304 P CA 0.220 63.293 63.100 -0.044 0.000 0.768 304 P CB 0.838 32.498 31.700 -0.067 0.000 0.838 305 S N 0.856 116.548 115.700 -0.014 0.000 2.524 305 S HA 0.104 4.573 4.470 -0.002 0.000 0.216 305 S C 0.421 175.028 174.600 0.013 0.000 0.987 305 S CA 0.090 58.295 58.200 0.008 0.000 0.909 305 S CB -0.405 62.814 63.200 0.032 0.000 0.781 305 S HN 0.488 nan 8.310 nan 0.000 0.521 306 K N -0.670 119.732 120.400 0.002 0.000 2.555 306 K HA 0.850 5.168 4.320 -0.002 0.000 0.279 306 K C -0.746 175.858 176.600 0.007 0.000 0.986 306 K CA -0.527 55.768 56.287 0.014 0.000 0.880 306 K CB 0.662 33.180 32.500 0.030 0.000 1.474 306 K HN 0.542 nan 8.250 nan 0.000 0.433 307 A N 1.436 124.268 122.820 0.020 0.000 2.407 307 A HA 0.653 4.972 4.320 -0.002 0.000 0.248 307 A C -2.241 175.372 177.584 0.048 0.000 1.082 307 A CA -1.254 50.792 52.037 0.015 0.000 0.785 307 A CB -0.663 18.352 19.000 0.025 0.000 1.020 307 A HN 0.706 nan 8.150 nan 0.000 0.489 308 P HA 0.181 nan 4.420 nan 0.000 0.272 308 P C -0.227 177.198 177.300 0.208 0.000 1.230 308 P CA -0.198 62.979 63.100 0.128 0.000 0.788 308 P CB 0.452 32.246 31.700 0.157 0.000 0.949 309 S N 1.034 116.882 115.700 0.248 0.000 2.560 309 S HA 0.321 4.790 4.470 -0.002 0.000 0.284 309 S C -0.370 174.662 174.600 0.720 0.000 1.327 309 S CA 0.393 58.824 58.200 0.384 0.000 1.055 309 S CB -0.477 62.845 63.200 0.204 0.000 0.868 309 S HN 0.347 nan 8.310 nan 0.000 0.506 310 F N 3.161 123.450 119.950 0.565 0.000 2.588 310 F HA 0.584 5.110 4.527 -0.002 0.000 0.318 310 F C -1.042 175.071 175.800 0.521 0.000 1.155 310 F CA -1.404 56.907 58.000 0.517 0.000 0.967 310 F CB 0.836 40.023 39.000 0.310 0.000 1.236 310 F HN 0.734 nan 8.300 nan 0.000 0.455 311 W N 6.746 127.964 121.300 -0.137 0.000 2.940 311 W HA 0.547 5.205 4.660 -0.002 0.000 0.394 311 W C -1.883 174.431 176.519 -0.340 0.000 1.155 311 W CA -0.886 56.187 57.345 -0.453 0.000 1.165 311 W CB 2.293 31.272 29.460 -0.801 0.000 1.492 311 W HN 0.517 nan 8.180 nan 0.000 0.593 312 Y N -1.038 118.563 120.300 -1.165 0.000 2.689 312 Y HA 0.764 5.313 4.550 -0.002 0.000 0.333 312 Y C -1.088 174.340 175.900 -0.787 0.000 1.208 312 Y CA -1.132 56.473 58.100 -0.825 0.000 1.055 312 Y CB 0.283 38.294 38.460 -0.748 0.000 1.304 312 Y HN 0.445 nan 8.280 nan 0.000 0.455 313 K N 1.430 121.590 120.400 -0.399 0.000 2.426 313 K HA 0.858 5.177 4.320 -0.002 0.000 0.251 313 K C -2.115 174.398 176.600 -0.145 0.000 0.941 313 K CA -0.400 55.681 56.287 -0.343 0.000 0.808 313 K CB 2.264 34.614 32.500 -0.250 0.000 1.265 313 K HN 1.136 nan 8.250 nan 0.000 0.432 314 I N 1.151 121.651 120.570 -0.118 0.000 2.582 314 I HA 0.570 4.738 4.170 -0.002 0.000 0.292 314 I C -1.600 174.478 176.117 -0.066 0.000 1.066 314 I CA -0.517 60.749 61.300 -0.057 0.000 1.053 314 I CB 1.966 39.969 38.000 0.006 0.000 1.241 314 I HN 0.816 nan 8.210 nan 0.000 0.421 315 D N 6.876 127.236 120.400 -0.067 0.000 2.570 315 D HA 0.395 5.033 4.640 -0.002 0.000 0.244 315 D C -2.757 173.508 176.300 -0.058 0.000 1.178 315 D CA -1.053 52.908 54.000 -0.064 0.000 0.881 315 D CB 2.482 43.232 40.800 -0.083 0.000 1.453 315 D HN 0.191 nan 8.370 nan 0.000 0.447 316 P HA 0.063 nan 4.420 nan 0.000 0.268 316 P C -0.326 176.930 177.300 -0.073 0.000 1.205 316 P CA 0.018 63.096 63.100 -0.035 0.000 0.771 316 P CB 0.693 32.382 31.700 -0.018 0.000 0.858 317 S N 1.421 117.102 115.700 -0.031 0.000 2.632 317 S HA 0.140 4.609 4.470 -0.002 0.000 0.267 317 S C 0.936 175.520 174.600 -0.026 0.000 1.276 317 S CA -0.176 57.992 58.200 -0.054 0.000 0.998 317 S CB 0.105 63.336 63.200 0.051 0.000 0.953 317 S HN 0.474 nan 8.310 nan 0.000 0.547 318 H N 0.456 119.531 119.070 0.008 0.000 2.555 318 H HA 0.135 4.690 4.556 -0.002 0.000 0.269 318 H C 0.116 175.454 175.328 0.018 0.000 0.988 318 H CA 0.368 56.420 56.048 0.006 0.000 1.178 318 H CB 0.301 30.058 29.762 -0.009 0.000 1.373 318 H HN 0.343 nan 8.280 nan 0.000 0.588 319 T N 1.242 115.876 114.554 0.134 0.000 2.749 319 T HA 0.068 4.417 4.350 -0.002 0.000 0.287 319 T C -0.109 174.706 174.700 0.192 0.000 0.970 319 T CA -0.695 61.479 62.100 0.124 0.000 0.980 319 T CB 1.543 70.431 68.868 0.034 0.000 0.924 319 T HN 0.199 nan 8.240 nan 0.000 0.456 320 Q N 1.967 121.859 119.800 0.154 0.000 2.269 320 Q HA 0.342 4.680 4.340 -0.002 0.000 0.300 320 Q C 1.275 177.366 176.000 0.150 0.000 1.070 320 Q CA 1.778 57.656 55.803 0.125 0.000 0.957 320 Q CB -0.289 28.498 28.738 0.083 0.000 1.131 320 Q HN 1.009 nan 8.270 nan 0.000 0.377 321 G N 2.234 111.069 108.800 0.059 0.000 2.175 321 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.244 321 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.244 321 G C -0.570 174.173 174.900 -0.261 0.000 0.982 321 G CA 0.100 45.145 45.100 -0.091 0.000 0.641 321 G HN 0.553 nan 8.290 nan 0.000 0.527 322 Y N -0.005 120.300 120.300 0.008 0.000 2.587 322 Y HA 0.800 5.349 4.550 -0.002 0.000 0.337 322 Y C 0.885 176.769 175.900 -0.026 0.000 1.065 322 Y CA -0.970 57.127 58.100 -0.005 0.000 1.126 322 Y CB 1.396 39.850 38.460 -0.011 0.000 1.279 322 Y HN 0.082 nan 8.280 nan 0.000 0.489 323 R N 0.311 120.884 120.500 0.122 0.000 2.599 323 R HA 0.466 4.804 4.340 -0.002 0.000 0.295 323 R C -1.274 175.022 176.300 -0.008 0.000 0.963 323 R CA -0.853 55.261 56.100 0.023 0.000 0.883 323 R CB 1.820 32.107 30.300 -0.021 0.000 1.171 323 R HN 0.553 nan 8.270 nan 0.000 0.450 324 T N 2.615 117.139 114.554 -0.049 0.000 2.729 324 T HA 0.217 4.565 4.350 -0.002 0.000 0.296 324 T C -0.093 174.547 174.700 -0.100 0.000 0.928 324 T CA -0.313 61.736 62.100 -0.085 0.000 1.045 324 T CB 0.766 69.568 68.868 -0.110 0.000 0.902 324 T HN 0.131 nan 8.240 nan 0.000 0.500 325 V N 5.331 125.172 119.914 -0.122 0.000 2.384 325 V HA 0.288 4.406 4.120 -0.002 0.000 0.287 325 V C 0.028 176.050 176.094 -0.121 0.000 1.020 325 V CA -0.889 61.332 62.300 -0.132 0.000 0.850 325 V CB 1.596 33.297 31.823 -0.204 0.000 0.987 325 V HN 0.748 nan 8.190 nan 0.000 0.436 326 Q N 5.428 125.163 119.800 -0.107 0.000 2.421 326 Q HA 0.461 4.800 4.340 -0.002 0.000 0.242 326 Q C -0.788 175.166 176.000 -0.077 0.000 1.024 326 Q CA -0.239 55.502 55.803 -0.103 0.000 0.891 326 Q CB 1.893 30.557 28.738 -0.123 0.000 1.222 326 Q HN 0.607 nan 8.270 nan 0.000 0.483 327 L N 3.128 124.348 121.223 -0.005 0.000 2.331 327 L HA 0.438 4.776 4.340 -0.002 0.000 0.278 327 L C 0.289 177.254 176.870 0.157 0.000 1.106 327 L CA -0.731 54.200 54.840 0.152 0.000 0.824 327 L CB 0.880 43.168 42.059 0.381 0.000 1.142 327 L HN 0.311 nan 8.230 nan 0.000 0.443 328 V N 0.114 120.164 119.914 0.227 0.000 2.925 328 V HA 0.772 4.890 4.120 -0.002 0.000 0.311 328 V C -1.213 175.252 176.094 0.619 0.000 1.104 328 V CA -0.707 61.664 62.300 0.118 0.000 0.954 328 V CB 1.662 33.483 31.823 -0.005 0.000 1.022 328 V HN 0.922 nan 8.190 nan 0.000 0.427 329 W N 1.008 122.536 121.300 0.381 0.000 3.042 329 W HA 0.837 5.496 4.660 -0.002 0.000 0.342 329 W C -1.321 175.336 176.519 0.231 0.000 1.240 329 W CA -1.044 56.558 57.345 0.429 0.000 1.166 329 W CB 1.392 30.954 29.460 0.169 0.000 1.469 329 W HN 0.550 nan 8.180 nan 0.000 0.579 330 K N 1.198 121.801 120.400 0.339 0.000 2.221 330 K HA 0.411 4.730 4.320 -0.002 0.000 0.258 330 K C -0.492 176.204 176.600 0.159 0.000 0.944 330 K CA -0.955 55.365 56.287 0.055 0.000 0.823 330 K CB 1.928 34.317 32.500 -0.184 0.000 1.113 330 K HN 0.451 nan 8.250 nan 0.000 0.431 331 T N 3.316 117.933 114.554 0.105 0.000 2.871 331 T HA 0.012 4.360 4.350 -0.002 0.000 0.296 331 T C 0.819 175.565 174.700 0.077 0.000 0.998 331 T CA -0.037 62.165 62.100 0.169 0.000 1.162 331 T CB -0.014 68.915 68.868 0.102 0.000 0.947 331 T HN 0.284 nan 8.240 nan 0.000 0.536 332 L N 5.477 126.751 121.223 0.086 0.000 2.506 332 L HA 0.121 4.460 4.340 -0.002 0.000 0.281 332 L C -1.641 175.137 176.870 -0.153 0.000 1.228 332 L CA -1.620 53.191 54.840 -0.048 0.000 0.850 332 L CB -0.119 41.902 42.059 -0.062 0.000 1.110 332 L HN 0.416 nan 8.230 nan 0.000 0.496 333 P HA 0.073 nan 4.420 nan 0.000 0.269 333 P C -2.081 174.924 177.300 -0.491 0.000 1.215 333 P CA -1.100 61.724 63.100 -0.461 0.000 0.780 333 P CB 0.114 31.253 31.700 -0.936 0.000 0.898 334 P HA -0.197 nan 4.420 nan 0.000 0.216 334 P C 1.121 178.369 177.300 -0.086 0.000 1.150 334 P CA 1.475 64.517 63.100 -0.097 0.000 0.843 334 P CB -0.539 31.178 31.700 0.030 0.000 0.787 335 F N -0.584 119.372 119.950 0.011 0.000 2.451 335 F HA 0.045 4.571 4.527 -0.002 0.000 0.299 335 F C 1.628 177.434 175.800 0.009 0.000 1.101 335 F CA 0.822 58.827 58.000 0.009 0.000 1.436 335 F CB -1.354 37.652 39.000 0.009 0.000 1.074 335 F HN -0.043 nan 8.300 nan 0.000 0.553 336 E N 0.679 120.648 120.200 -0.385 0.000 2.307 336 E HA 0.166 4.514 4.350 -0.002 0.000 0.195 336 E C 2.360 178.890 176.600 -0.117 0.000 0.975 336 E CA 0.499 56.784 56.400 -0.193 0.000 0.878 336 E CB -0.051 29.478 29.700 -0.286 0.000 0.845 336 E HN 0.438 nan 8.360 nan 0.000 0.488 337 A N 1.705 124.443 122.820 -0.138 0.000 1.930 337 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 337 A C 0.781 178.333 177.584 -0.053 0.000 1.175 337 A CA 0.860 52.845 52.037 -0.087 0.000 0.627 337 A CB -0.202 18.749 19.000 -0.082 0.000 0.815 337 A HN 0.244 nan 8.150 nan 0.000 0.443 338 N N -1.276 117.407 118.700 -0.028 0.000 2.747 338 N HA -0.119 4.619 4.740 -0.002 0.000 0.249 338 N C 0.343 175.845 175.510 -0.013 0.000 1.107 338 N CA 1.779 54.825 53.050 -0.007 0.000 0.707 338 N CB -1.614 36.870 38.487 -0.005 0.000 1.054 338 N HN 1.650 nan 8.380 nan 0.000 0.555 339 G N -2.924 105.865 108.800 -0.017 0.000 2.359 339 G HA2 0.454 4.413 3.960 -0.002 0.000 0.303 339 G HA3 0.454 4.413 3.960 -0.002 0.000 0.303 339 G C -0.632 174.251 174.900 -0.028 0.000 1.293 339 G CA -0.039 45.050 45.100 -0.018 0.000 0.964 339 G HN 0.584 nan 8.290 nan 0.000 0.531 340 K N -0.169 120.216 120.400 -0.025 0.000 2.416 340 K HA 0.602 4.921 4.320 -0.002 0.000 0.283 340 K C 0.743 177.311 176.600 -0.052 0.000 1.037 340 K CA 0.196 56.466 56.287 -0.028 0.000 0.995 340 K CB -0.037 32.451 32.500 -0.019 0.000 0.938 340 K HN 0.797 nan 8.250 nan 0.000 0.475 341 I N 4.091 124.622 120.570 -0.064 0.000 2.517 341 I HA -0.020 4.148 4.170 -0.002 0.000 0.285 341 I C 1.371 177.425 176.117 -0.106 0.000 1.106 341 I CA 0.006 61.232 61.300 -0.123 0.000 1.402 341 I CB 0.603 38.511 38.000 -0.153 0.000 1.399 341 I HN 0.688 nan 8.210 nan 0.000 0.535 342 L N 5.236 126.384 121.223 -0.124 0.000 2.102 342 L HA 0.041 4.379 4.340 -0.002 0.000 0.202 342 L C 0.097 176.922 176.870 -0.076 0.000 1.076 342 L CA 0.835 55.627 54.840 -0.078 0.000 0.761 342 L CB -0.251 41.769 42.059 -0.067 0.000 0.921 342 L HN 0.766 nan 8.230 nan 0.000 0.444 343 D N -3.928 116.376 120.400 -0.160 0.000 2.769 343 D HA 0.255 4.894 4.640 -0.002 0.000 0.309 343 D C -1.242 174.884 176.300 -0.290 0.000 1.315 343 D CA -0.741 53.198 54.000 -0.102 0.000 0.780 343 D CB 0.588 41.401 40.800 0.021 0.000 1.312 343 D HN -0.188 nan 8.370 nan 0.000 0.437 344 Y N -0.837 119.474 120.300 0.019 0.000 2.562 344 Y HA 0.631 5.180 4.550 -0.002 0.000 0.343 344 Y C -0.082 175.755 175.900 -0.105 0.000 1.025 344 Y CA -0.910 57.136 58.100 -0.092 0.000 1.082 344 Y CB 2.227 40.598 38.460 -0.150 0.000 1.264 344 Y HN 0.509 nan 8.280 nan 0.000 0.478 345 E N 1.108 121.291 120.200 -0.030 0.000 2.224 345 E HA 0.631 4.979 4.350 -0.002 0.000 0.265 345 E C -2.012 174.504 176.600 -0.140 0.000 0.878 345 E CA -0.632 55.739 56.400 -0.049 0.000 0.759 345 E CB 1.677 31.349 29.700 -0.048 0.000 1.164 345 E HN 0.457 nan 8.360 nan 0.000 0.414 346 V N 3.493 123.369 119.914 -0.063 0.000 2.483 346 V HA 0.454 4.572 4.120 -0.002 0.000 0.295 346 V C 0.195 176.321 176.094 0.054 0.000 1.035 346 V CA -0.435 61.832 62.300 -0.056 0.000 0.896 346 V CB 1.633 33.475 31.823 0.032 0.000 0.986 346 V HN 0.854 nan 8.190 nan 0.000 0.447 347 T N 3.414 117.989 114.554 0.034 0.000 2.912 347 T HA 0.837 5.186 4.350 -0.002 0.000 0.288 347 T C -1.028 173.737 174.700 0.109 0.000 1.030 347 T CA -0.713 61.422 62.100 0.059 0.000 1.020 347 T CB 1.571 70.448 68.868 0.014 0.000 1.056 347 T HN 0.369 nan 8.240 nan 0.000 0.480 348 L N 1.995 123.297 121.223 0.132 0.000 2.439 348 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 348 L C -0.589 176.400 176.870 0.199 0.000 0.972 348 L CA -0.681 54.267 54.840 0.181 0.000 0.836 348 L CB 2.697 44.871 42.059 0.192 0.000 1.255 348 L HN 0.854 nan 8.230 nan 0.000 0.404 349 T N 2.205 116.877 114.554 0.196 0.000 2.840 349 T HA 0.390 4.739 4.350 -0.002 0.000 0.287 349 T C -0.390 174.293 174.700 -0.029 0.000 0.991 349 T CA -0.565 61.590 62.100 0.091 0.000 0.964 349 T CB 1.780 70.664 68.868 0.027 0.000 0.954 349 T HN 0.442 nan 8.240 nan 0.000 0.438 350 R N 1.530 121.904 120.500 -0.211 0.000 2.441 350 R HA 0.485 4.824 4.340 -0.002 0.000 0.284 350 R C 0.526 176.634 176.300 -0.319 0.000 1.070 350 R CA -0.458 55.259 56.100 -0.639 0.000 1.047 350 R CB 0.325 30.202 30.300 -0.705 0.000 1.016 350 R HN 0.844 nan 8.270 nan 0.000 0.477 351 W N 2.574 123.688 121.300 -0.310 0.000 2.534 351 W HA 0.271 4.930 4.660 -0.002 0.000 0.340 351 W C 1.254 177.694 176.519 -0.132 0.000 1.352 351 W CA -0.024 57.218 57.345 -0.172 0.000 1.305 351 W CB -1.624 27.748 29.460 -0.146 0.000 1.299 351 W HN 1.193 nan 8.180 nan 0.000 0.572 352 K N 0.403 120.749 120.400 -0.090 0.000 3.160 352 K HA 0.162 4.480 4.320 -0.002 0.000 0.280 352 K C 0.483 177.045 176.600 -0.063 0.000 1.154 352 K CA 2.395 58.643 56.287 -0.065 0.000 0.822 352 K CB -1.871 30.595 32.500 -0.056 0.000 1.239 352 K HN 2.955 nan 8.250 nan 0.000 0.489 353 S N -1.990 113.666 115.700 -0.072 0.000 2.745 353 S HA 0.897 5.365 4.470 -0.002 0.000 0.306 353 S C 0.354 174.936 174.600 -0.030 0.000 1.137 353 S CA 0.383 58.552 58.200 -0.052 0.000 0.900 353 S CB 0.600 63.758 63.200 -0.069 0.000 1.176 353 S HN 2.057 nan 8.310 nan 0.000 0.520 354 H N 0.082 119.146 119.070 -0.010 0.000 2.683 354 H HA 0.647 5.202 4.556 -0.002 0.000 0.339 354 H C 0.061 175.395 175.328 0.010 0.000 1.081 354 H CA -0.056 55.991 56.048 -0.003 0.000 1.432 354 H CB 0.184 29.946 29.762 0.000 0.000 1.462 354 H HN 0.900 nan 8.280 nan 0.000 0.557 355 L N 2.566 123.790 121.223 0.001 0.000 2.453 355 L HA 0.219 4.557 4.340 -0.002 0.000 0.272 355 L C 0.021 176.885 176.870 -0.011 0.000 1.182 355 L CA -0.017 54.828 54.840 0.008 0.000 0.858 355 L CB 0.741 42.796 42.059 -0.006 0.000 1.120 355 L HN 0.892 nan 8.230 nan 0.000 0.474 356 Q N 3.972 123.773 119.800 0.000 0.000 2.282 356 Q HA 0.395 4.733 4.340 -0.002 0.000 0.260 356 Q C -1.176 174.706 176.000 -0.197 0.000 0.964 356 Q CA -0.632 55.108 55.803 -0.105 0.000 0.880 356 Q CB 1.562 30.303 28.738 0.004 0.000 1.286 356 Q HN 0.778 nan 8.270 nan 0.000 0.445 357 N N 0.219 118.674 118.700 -0.407 0.000 2.238 357 N HA 0.576 5.315 4.740 -0.002 0.000 0.302 357 N C -1.722 173.409 175.510 -0.632 0.000 1.072 357 N CA -0.664 52.183 53.050 -0.338 0.000 0.792 357 N CB 1.354 39.738 38.487 -0.171 0.000 1.425 357 N HN 0.399 nan 8.380 nan 0.000 0.478 358 Y N -0.169 120.136 120.300 0.008 0.000 2.386 358 Y HA 0.369 4.917 4.550 -0.002 0.000 0.334 358 Y C -0.423 175.493 175.900 0.027 0.000 1.002 358 Y CA -0.981 57.133 58.100 0.024 0.000 1.068 358 Y CB 2.426 40.911 38.460 0.042 0.000 1.203 358 Y HN 0.464 nan 8.280 nan 0.000 0.443 359 T N 3.980 118.630 114.554 0.160 0.000 2.817 359 T HA 0.553 4.901 4.350 -0.002 0.000 0.293 359 T C -0.452 174.358 174.700 0.184 0.000 0.964 359 T CA -0.440 61.739 62.100 0.131 0.000 1.085 359 T CB 0.512 69.427 68.868 0.078 0.000 0.921 359 T HN 0.329 nan 8.240 nan 0.000 0.502 360 V N 3.702 123.751 119.914 0.226 0.000 2.638 360 V HA 0.465 4.584 4.120 -0.002 0.000 0.306 360 V C -0.130 176.171 176.094 0.345 0.000 1.052 360 V CA -1.064 61.409 62.300 0.290 0.000 0.885 360 V CB 2.012 34.082 31.823 0.412 0.000 0.999 360 V HN 0.794 nan 8.190 nan 0.000 0.424 361 N N 2.891 121.743 118.700 0.253 0.000 2.990 361 N HA 0.725 5.464 4.740 -0.002 0.000 0.288 361 N C -0.557 175.071 175.510 0.196 0.000 1.624 361 N CA 0.502 53.696 53.050 0.240 0.000 0.961 361 N CB 0.857 39.428 38.487 0.140 0.000 1.259 361 N HN 1.080 nan 8.380 nan 0.000 0.489 362 A N -0.303 122.659 122.820 0.237 0.000 2.361 362 A HA 0.427 4.745 4.320 -0.002 0.000 0.297 362 A C -0.056 177.418 177.584 -0.183 0.000 1.036 362 A CA -0.273 51.783 52.037 0.032 0.000 0.589 362 A CB -0.183 18.793 19.000 -0.040 0.000 1.418 362 A HN 0.316 nan 8.150 nan 0.000 0.539 363 T N -1.746 112.492 114.554 -0.527 0.000 3.228 363 T HA 0.549 4.897 4.350 -0.002 0.000 0.278 363 T C -0.111 173.566 174.700 -1.705 0.000 1.014 363 T CA 0.422 61.751 62.100 -1.285 0.000 0.904 363 T CB -0.553 67.892 68.868 -0.705 0.000 1.110 363 T HN 0.864 nan 8.240 nan 0.000 0.541 364 K N 0.524 120.162 120.400 -1.269 0.000 2.562 364 K HA 0.655 4.974 4.320 -0.002 0.000 0.267 364 K C -2.498 173.844 176.600 -0.429 0.000 0.938 364 K CA -1.080 54.696 56.287 -0.852 0.000 0.840 364 K CB 2.269 34.514 32.500 -0.425 0.000 1.390 364 K HN 0.127 nan 8.250 nan 0.000 0.428 365 L N 1.904 123.034 121.223 -0.154 0.000 2.505 365 L HA 0.478 4.816 4.340 -0.002 0.000 0.266 365 L C -1.498 175.335 176.870 -0.061 0.000 0.954 365 L CA 0.102 54.936 54.840 -0.010 0.000 0.852 365 L CB 2.444 44.607 42.059 0.173 0.000 1.282 365 L HN 0.669 nan 8.230 nan 0.000 0.403 366 T N 4.583 119.070 114.554 -0.112 0.000 2.744 366 T HA 0.686 5.035 4.350 -0.002 0.000 0.291 366 T C -0.423 174.171 174.700 -0.177 0.000 0.957 366 T CA -0.305 61.718 62.100 -0.128 0.000 1.002 366 T CB 1.021 69.820 68.868 -0.115 0.000 0.919 366 T HN 0.593 nan 8.240 nan 0.000 0.468 367 V N 1.192 120.997 119.914 -0.181 0.000 2.914 367 V HA 0.679 4.797 4.120 -0.002 0.000 0.314 367 V C -0.811 175.191 176.094 -0.154 0.000 1.084 367 V CA -1.282 60.892 62.300 -0.209 0.000 0.963 367 V CB 2.271 33.941 31.823 -0.254 0.000 1.025 367 V HN 0.730 nan 8.190 nan 0.000 0.432 368 N N 3.466 122.094 118.700 -0.119 0.000 2.437 368 N HA 0.580 5.319 4.740 -0.002 0.000 0.259 368 N C -0.958 174.586 175.510 0.055 0.000 0.983 368 N CA -0.230 52.792 53.050 -0.047 0.000 0.937 368 N CB 2.030 40.437 38.487 -0.135 0.000 1.122 368 N HN 0.652 nan 8.380 nan 0.000 0.499 369 L N 0.954 122.188 121.223 0.019 0.000 2.334 369 L HA 0.442 4.780 4.340 -0.002 0.000 0.272 369 L C 1.504 178.429 176.870 0.092 0.000 1.020 369 L CA -0.865 53.918 54.840 -0.096 0.000 0.812 369 L CB 1.612 43.339 42.059 -0.552 0.000 1.264 369 L HN 0.496 nan 8.230 nan 0.000 0.439 370 T N -2.516 112.106 114.554 0.113 0.000 2.715 370 T HA 0.072 4.421 4.350 -0.002 0.000 0.320 370 T C 0.781 175.487 174.700 0.011 0.000 1.046 370 T CA -0.453 61.568 62.100 -0.131 0.000 0.983 370 T CB 0.362 69.164 68.868 -0.110 0.000 1.183 370 T HN 0.487 nan 8.240 nan 0.000 0.522 371 N N 0.652 119.321 118.700 -0.052 0.000 2.383 371 N HA 0.145 4.884 4.740 -0.002 0.000 0.192 371 N C -0.369 175.153 175.510 0.021 0.000 1.141 371 N CA 0.083 53.128 53.050 -0.009 0.000 0.851 371 N CB -0.357 38.108 38.487 -0.037 0.000 0.976 371 N HN 0.548 nan 8.380 nan 0.000 0.465 372 D N 0.161 120.578 120.400 0.029 0.000 2.411 372 D HA 0.110 4.749 4.640 -0.002 0.000 0.251 372 D C 0.531 176.817 176.300 -0.023 0.000 1.201 372 D CA -0.308 53.661 54.000 -0.052 0.000 0.996 372 D CB 1.226 41.912 40.800 -0.190 0.000 1.101 372 D HN -0.052 nan 8.370 nan 0.000 0.504 373 R N 0.697 121.132 120.500 -0.108 0.000 2.438 373 R HA 0.232 4.571 4.340 -0.002 0.000 0.287 373 R C -1.189 174.992 176.300 -0.197 0.000 1.077 373 R CA -0.107 55.945 56.100 -0.080 0.000 1.034 373 R CB 0.214 30.466 30.300 -0.079 0.000 0.993 373 R HN 0.359 nan 8.270 nan 0.000 0.459 374 Y N 2.945 123.172 120.300 -0.123 0.000 2.524 374 Y HA 0.341 4.889 4.550 -0.002 0.000 0.344 374 Y C -0.455 175.381 175.900 -0.107 0.000 1.012 374 Y CA -1.063 56.974 58.100 -0.105 0.000 1.068 374 Y CB 1.763 40.152 38.460 -0.118 0.000 1.249 374 Y HN 0.481 nan 8.280 nan 0.000 0.468 375 L N 2.823 124.096 121.223 0.083 0.000 2.275 375 L HA 0.849 5.188 4.340 -0.002 0.000 0.288 375 L C -0.584 176.338 176.870 0.087 0.000 1.046 375 L CA -0.381 54.491 54.840 0.053 0.000 0.805 375 L CB 0.406 42.484 42.059 0.033 0.000 1.193 375 L HN 0.670 nan 8.230 nan 0.000 0.426 376 A N 3.204 126.068 122.820 0.073 0.000 2.342 376 A HA 0.821 5.140 4.320 -0.002 0.000 0.323 376 A C -0.312 177.411 177.584 0.233 0.000 1.125 376 A CA -0.020 52.100 52.037 0.138 0.000 0.785 376 A CB 1.070 20.122 19.000 0.086 0.000 1.221 376 A HN 0.786 nan 8.150 nan 0.000 0.463 377 T N -0.476 114.177 114.554 0.164 0.000 2.907 377 T HA 0.697 5.046 4.350 -0.002 0.000 0.292 377 T C -1.004 173.579 174.700 -0.194 0.000 1.043 377 T CA -0.637 61.497 62.100 0.056 0.000 1.003 377 T CB 1.354 70.226 68.868 0.006 0.000 1.084 377 T HN 1.276 nan 8.240 nan 0.000 0.483 378 L N 2.200 123.162 121.223 -0.435 0.000 2.438 378 L HA 0.776 5.115 4.340 -0.002 0.000 0.270 378 L C -0.356 176.267 176.870 -0.413 0.000 0.972 378 L CA -0.041 54.378 54.840 -0.702 0.000 0.831 378 L CB 2.218 43.361 42.059 -1.526 0.000 1.273 378 L HN 1.181 nan 8.230 nan 0.000 0.405 379 T N 1.715 116.090 114.554 -0.298 0.000 2.908 379 T HA 0.741 5.090 4.350 -0.002 0.000 0.290 379 T C -0.873 173.731 174.700 -0.160 0.000 1.034 379 T CA -0.782 61.206 62.100 -0.186 0.000 1.010 379 T CB 1.804 70.595 68.868 -0.129 0.000 1.068 379 T HN 0.618 nan 8.240 nan 0.000 0.481 380 V N 1.587 121.408 119.914 -0.155 0.000 2.581 380 V HA 0.771 4.890 4.120 -0.002 0.000 0.303 380 V C -0.475 175.474 176.094 -0.241 0.000 1.041 380 V CA -1.090 61.038 62.300 -0.287 0.000 0.907 380 V CB 1.635 33.293 31.823 -0.275 0.000 0.994 380 V HN 1.084 nan 8.190 nan 0.000 0.442 381 R N 4.656 124.985 120.500 -0.286 0.000 2.599 381 R HA 0.582 4.920 4.340 -0.002 0.000 0.295 381 R C -0.768 175.433 176.300 -0.166 0.000 0.963 381 R CA -0.522 55.472 56.100 -0.178 0.000 0.883 381 R CB 1.464 31.682 30.300 -0.137 0.000 1.171 381 R HN 0.990 nan 8.270 nan 0.000 0.450 382 N N 1.778 120.410 118.700 -0.113 0.000 3.002 382 N HA 0.139 4.878 4.740 -0.002 0.000 0.331 382 N C 0.560 176.034 175.510 -0.061 0.000 1.384 382 N CA -0.798 52.200 53.050 -0.087 0.000 0.780 382 N CB 0.222 38.664 38.487 -0.075 0.000 1.492 382 N HN 0.202 nan 8.380 nan 0.000 0.608 383 L N -0.416 120.780 121.223 -0.045 0.000 2.187 383 L HA -0.055 4.283 4.340 -0.002 0.000 0.213 383 L C 2.221 179.073 176.870 -0.030 0.000 1.100 383 L CA 1.163 55.983 54.840 -0.033 0.000 0.765 383 L CB -1.447 40.597 42.059 -0.025 0.000 0.904 383 L HN 0.592 nan 8.230 nan 0.000 0.437 384 V N -1.901 117.995 119.914 -0.031 0.000 2.535 384 V HA 0.457 4.576 4.120 -0.002 0.000 0.246 384 V C 1.250 177.326 176.094 -0.029 0.000 1.045 384 V CA 1.204 63.489 62.300 -0.026 0.000 1.058 384 V CB -0.320 31.490 31.823 -0.022 0.000 0.689 384 V HN 0.650 nan 8.190 nan 0.000 0.461 385 G N -0.775 108.002 108.800 -0.038 0.000 2.336 385 G HA2 0.287 4.246 3.960 -0.002 0.000 0.286 385 G HA3 0.287 4.246 3.960 -0.002 0.000 0.286 385 G C -1.600 173.267 174.900 -0.055 0.000 1.269 385 G CA -0.859 44.216 45.100 -0.041 0.000 0.873 385 G HN 0.057 nan 8.290 nan 0.000 0.494 386 K N 0.413 120.781 120.400 -0.053 0.000 2.156 386 K HA 0.620 4.939 4.320 -0.002 0.000 0.254 386 K C 0.599 177.164 176.600 -0.057 0.000 0.950 386 K CA -0.316 55.931 56.287 -0.066 0.000 0.849 386 K CB 1.764 34.226 32.500 -0.063 0.000 1.100 386 K HN 0.760 nan 8.250 nan 0.000 0.434 387 S N 1.186 116.845 115.700 -0.068 0.000 2.600 387 S HA 0.101 4.570 4.470 -0.002 0.000 0.265 387 S C 0.033 174.607 174.600 -0.042 0.000 1.325 387 S CA -0.777 57.392 58.200 -0.052 0.000 1.002 387 S CB 0.552 63.717 63.200 -0.058 0.000 0.921 387 S HN 0.402 nan 8.310 nan 0.000 0.554 388 D N 1.114 121.499 120.400 -0.025 0.000 2.419 388 D HA 0.401 5.040 4.640 -0.002 0.000 0.236 388 D C 0.324 176.609 176.300 -0.026 0.000 1.165 388 D CA 0.582 54.572 54.000 -0.016 0.000 0.882 388 D CB 0.431 41.233 40.800 0.003 0.000 1.201 388 D HN 0.846 nan 8.370 nan 0.000 0.443 389 A N 0.738 123.545 122.820 -0.022 0.000 2.304 389 A HA 0.604 4.923 4.320 -0.002 0.000 0.301 389 A C -0.110 177.473 177.584 -0.002 0.000 1.132 389 A CA -0.495 51.517 52.037 -0.041 0.000 0.819 389 A CB 0.764 19.741 19.000 -0.038 0.000 1.094 389 A HN 0.527 nan 8.150 nan 0.000 0.492 390 A N 1.730 124.534 122.820 -0.027 0.000 2.320 390 A HA 0.575 4.893 4.320 -0.002 0.000 0.287 390 A C -0.311 177.402 177.584 0.215 0.000 1.181 390 A CA -0.258 51.847 52.037 0.113 0.000 0.831 390 A CB 0.124 19.218 19.000 0.156 0.000 1.102 390 A HN 1.029 nan 8.150 nan 0.000 0.513 391 V N 3.960 124.028 119.914 0.256 0.000 2.604 391 V HA 0.561 4.680 4.120 -0.002 0.000 0.305 391 V C -0.258 175.975 176.094 0.232 0.000 1.043 391 V CA -0.342 62.098 62.300 0.233 0.000 0.888 391 V CB 1.446 33.345 31.823 0.126 0.000 0.995 391 V HN 0.803 nan 8.190 nan 0.000 0.429 392 L N 2.600 123.929 121.223 0.177 0.000 2.388 392 L HA 0.592 4.931 4.340 -0.002 0.000 0.264 392 L C -0.199 176.659 176.870 -0.020 0.000 0.998 392 L CA -0.491 54.382 54.840 0.055 0.000 0.817 392 L CB 2.743 44.730 42.059 -0.121 0.000 1.338 392 L HN 0.507 nan 8.230 nan 0.000 0.414 393 T N 3.146 117.677 114.554 -0.039 0.000 2.744 393 T HA 0.507 4.855 4.350 -0.002 0.000 0.291 393 T C 0.014 174.577 174.700 -0.228 0.000 0.957 393 T CA -0.145 61.896 62.100 -0.099 0.000 1.002 393 T CB 0.348 69.170 68.868 -0.076 0.000 0.919 393 T HN 0.241 nan 8.240 nan 0.000 0.468 394 I N 7.010 127.406 120.570 -0.290 0.000 2.291 394 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 394 I C -2.085 173.891 176.117 -0.235 0.000 1.050 394 I CA -2.388 58.657 61.300 -0.426 0.000 1.245 394 I CB 1.052 38.709 38.000 -0.572 0.000 1.405 394 I HN 0.308 nan 8.210 nan 0.000 0.478 395 P HA 0.145 nan 4.420 nan 0.000 0.274 395 P C -0.274 176.974 177.300 -0.087 0.000 1.246 395 P CA -0.373 62.547 63.100 -0.299 0.000 0.795 395 P CB 0.624 31.830 31.700 -0.823 0.000 1.006 396 A N 0.769 123.589 122.820 -0.000 0.000 2.386 396 A HA 0.074 4.393 4.320 -0.002 0.000 0.246 396 A C 1.781 179.419 177.584 0.090 0.000 1.089 396 A CA 0.177 52.242 52.037 0.047 0.000 0.790 396 A CB -0.737 18.291 19.000 0.046 0.000 1.042 396 A HN 0.850 nan 8.150 nan 0.000 0.497 397 C N -0.435 118.904 119.300 0.064 0.000 2.437 397 C HA -0.009 4.450 4.460 -0.002 0.000 0.283 397 C C 1.175 176.218 174.990 0.090 0.000 1.424 397 C CA 0.961 60.019 59.018 0.067 0.000 1.782 397 C CB -1.274 26.486 27.740 0.032 0.000 1.833 397 C HN 0.797 nan 8.230 nan 0.000 0.532 398 D N -0.466 119.992 120.400 0.096 0.000 2.336 398 D HA 0.063 4.701 4.640 -0.002 0.000 0.228 398 D C 0.208 176.578 176.300 0.116 0.000 1.120 398 D CA -0.856 53.192 54.000 0.081 0.000 0.839 398 D CB -0.875 39.954 40.800 0.048 0.000 0.932 398 D HN 0.528 nan 8.370 nan 0.000 0.509 399 F N 1.918 121.878 119.950 0.016 0.000 2.529 399 F HA 0.211 4.736 4.527 -0.002 0.000 0.365 399 F C 0.155 175.974 175.800 0.031 0.000 1.102 399 F CA -0.062 57.953 58.000 0.026 0.000 1.271 399 F CB 0.686 39.708 39.000 0.037 0.000 1.120 399 F HN -0.178 nan 8.300 nan 0.000 0.579 400 Q N 5.534 124.922 119.800 -0.687 0.000 2.368 400 Q HA 0.550 4.888 4.340 -0.002 0.000 0.263 400 Q C -0.554 175.004 176.000 -0.737 0.000 1.009 400 Q CA -0.970 54.535 55.803 -0.495 0.000 0.818 400 Q CB 1.598 30.163 28.738 -0.288 0.000 1.239 400 Q HN 0.800 nan 8.270 nan 0.000 0.464 401 A N 2.535 125.151 122.820 -0.340 0.000 2.409 401 A HA 0.540 4.859 4.320 -0.002 0.000 0.262 401 A C 0.333 177.898 177.584 -0.032 0.000 1.113 401 A CA 0.055 52.044 52.037 -0.080 0.000 0.790 401 A CB 0.268 19.382 19.000 0.189 0.000 1.046 401 A HN 0.750 nan 8.150 nan 0.000 0.496 402 T N -1.056 113.527 114.554 0.048 0.000 2.669 402 T HA 0.554 4.903 4.350 -0.002 0.000 0.283 402 T C -0.182 174.641 174.700 0.206 0.000 1.019 402 T CA -0.325 61.816 62.100 0.068 0.000 1.039 402 T CB 0.259 69.153 68.868 0.043 0.000 1.374 402 T HN 0.950 nan 8.240 nan 0.000 0.523 403 H N 0.345 119.427 119.070 0.021 0.000 2.672 403 H HA -0.058 4.497 4.556 -0.002 0.000 0.325 403 H C -2.521 172.917 175.328 0.185 0.000 1.158 403 H CA 0.805 56.895 56.048 0.070 0.000 1.134 403 H CB -1.705 28.025 29.762 -0.054 0.000 1.553 403 H HN 0.549 nan 8.280 nan 0.000 0.419 404 P HA 0.149 nan 4.420 nan 0.000 0.272 404 P C 0.753 178.141 177.300 0.147 0.000 1.240 404 P CA -0.151 63.033 63.100 0.140 0.000 0.791 404 P CB 0.976 32.722 31.700 0.077 0.000 0.978 408 L N 2.263 123.604 121.223 0.196 0.000 2.462 408 L HA 0.301 4.639 4.340 -0.002 0.000 0.272 408 L C 0.135 177.131 176.870 0.209 0.000 1.166 408 L CA 0.474 55.456 54.840 0.238 0.000 0.880 408 L CB 0.246 42.409 42.059 0.173 0.000 1.142 408 L HN 0.059 nan 8.230 nan 0.000 0.473 409 K N 3.212 123.767 120.400 0.258 0.000 2.512 409 K HA 1.018 5.337 4.320 -0.002 0.000 0.263 409 K C -1.234 175.554 176.600 0.313 0.000 0.966 409 K CA -0.290 56.151 56.287 0.257 0.000 0.851 409 K CB 1.220 33.864 32.500 0.240 0.000 1.395 409 K HN 1.166 nan 8.250 nan 0.000 0.440 410 A N 0.985 123.998 122.820 0.323 0.000 2.515 410 A HA 0.962 5.280 4.320 -0.002 0.000 0.298 410 A C -1.203 176.608 177.584 0.378 0.000 1.059 410 A CA -0.855 51.338 52.037 0.260 0.000 0.698 410 A CB 0.763 19.860 19.000 0.161 0.000 1.289 410 A HN 1.838 nan 8.150 nan 0.000 0.404 411 F N -0.496 119.570 119.950 0.193 0.000 2.703 411 F HA 0.786 5.311 4.527 -0.002 0.000 0.308 411 F C -3.386 172.548 175.800 0.223 0.000 1.126 411 F CA -2.327 55.785 58.000 0.186 0.000 0.959 411 F CB 1.262 40.344 39.000 0.137 0.000 1.297 411 F HN 0.300 nan 8.300 nan 0.000 0.441 412 P HA 0.447 nan 4.420 nan 0.000 0.284 412 P C -1.618 175.887 177.300 0.341 0.000 1.253 412 P CA -0.419 62.817 63.100 0.227 0.000 0.800 412 P CB 1.733 33.540 31.700 0.178 0.000 0.961 413 K N 1.382 121.990 120.400 0.347 0.000 2.557 413 K HA 0.232 4.550 4.320 -0.002 0.000 0.257 413 K C -1.010 175.743 176.600 0.256 0.000 0.933 413 K CA -0.453 55.996 56.287 0.269 0.000 0.820 413 K CB 1.041 33.649 32.500 0.180 0.000 1.330 413 K HN 0.315 nan 8.250 nan 0.000 0.432 414 D N 2.985 123.465 120.400 0.133 0.000 2.751 414 D HA -0.223 4.416 4.640 -0.002 0.000 0.233 414 D C -0.564 175.759 176.300 0.039 0.000 1.149 414 D CA 1.515 55.564 54.000 0.082 0.000 0.682 414 D CB -0.892 39.962 40.800 0.091 0.000 1.068 414 D HN 0.863 nan 8.370 nan 0.000 0.429 418 W N 4.699 125.720 121.300 -0.466 0.000 2.313 418 W HA 0.761 5.419 4.660 -0.003 0.000 0.328 418 W C -0.129 176.109 176.519 -0.468 0.000 1.197 418 W CA -0.402 56.612 57.345 -0.552 0.000 1.235 418 W CB 1.611 30.481 29.460 -0.984 0.000 1.158 418 W HN 0.317 nan 8.180 nan 0.000 0.578 419 V N 2.377 122.290 119.914 -0.002 0.000 2.709 419 V HA 0.503 4.621 4.120 -0.002 0.000 0.308 419 V C -0.406 175.796 176.094 0.181 0.000 1.062 419 V CA -1.169 61.208 62.300 0.128 0.000 0.901 419 V CB 1.529 33.458 31.823 0.177 0.000 1.003 419 V HN 0.609 nan 8.190 nan 0.000 0.425 420 E N 3.663 124.018 120.200 0.259 0.000 2.413 420 E HA 0.779 5.128 4.350 -0.002 0.000 0.277 420 E C -1.694 175.072 176.600 0.278 0.000 0.958 420 E CA -0.988 55.437 56.400 0.041 0.000 0.779 420 E CB 2.770 32.517 29.700 0.078 0.000 1.278 420 E HN 0.646 nan 8.360 nan 0.000 0.456 421 W N -0.401 120.961 121.300 0.103 0.000 2.959 421 W HA 0.588 5.247 4.660 -0.002 0.000 0.358 421 W C -1.546 175.022 176.519 0.082 0.000 1.228 421 W CA -0.972 56.421 57.345 0.081 0.000 1.183 421 W CB 0.509 29.998 29.460 0.049 0.000 1.467 421 W HN 0.302 nan 8.180 nan 0.000 0.578 422 T N 1.861 116.611 114.554 0.327 0.000 2.806 422 T HA 0.359 4.708 4.350 -0.002 0.000 0.290 422 T C -0.047 174.888 174.700 0.392 0.000 0.966 422 T CA -0.242 61.980 62.100 0.203 0.000 1.060 422 T CB 0.954 69.905 68.868 0.139 0.000 0.927 422 T HN 0.440 nan 8.240 nan 0.000 0.485 423 T N 6.349 121.086 114.554 0.305 0.000 2.902 423 T HA 0.172 4.521 4.350 -0.002 0.000 0.301 423 T C -1.852 173.050 174.700 0.338 0.000 1.012 423 T CA -0.771 61.583 62.100 0.424 0.000 1.151 423 T CB 0.114 69.168 68.868 0.310 0.000 0.946 423 T HN 0.375 nan 8.240 nan 0.000 0.542 424 P HA 0.172 nan 4.420 nan 0.000 0.270 424 P C 0.756 178.215 177.300 0.265 0.000 1.227 424 P CA -0.381 62.912 63.100 0.321 0.000 0.788 424 P CB 0.579 32.523 31.700 0.407 0.000 0.926 425 R N -0.201 120.444 120.500 0.242 0.000 2.276 425 R HA 0.051 4.390 4.340 -0.002 0.000 0.203 425 R C 0.739 177.122 176.300 0.138 0.000 1.017 425 R CA 0.535 56.741 56.100 0.177 0.000 1.010 425 R CB 0.075 30.468 30.300 0.156 0.000 0.900 425 R HN 0.540 nan 8.270 nan 0.000 0.469 426 E N 0.922 121.203 120.200 0.135 0.000 2.314 426 E HA 0.201 4.549 4.350 -0.002 0.000 0.262 426 E C -0.232 176.473 176.600 0.175 0.000 1.093 426 E CA -0.063 56.346 56.400 0.016 0.000 0.908 426 E CB 1.116 30.593 29.700 -0.372 0.000 1.091 426 E HN 0.134 nan 8.360 nan 0.000 0.425 427 S N 1.425 117.209 115.700 0.139 0.000 2.414 427 S HA 0.265 4.733 4.470 -0.002 0.000 0.290 427 S C 0.137 174.868 174.600 0.218 0.000 1.160 427 S CA -0.421 57.873 58.200 0.156 0.000 1.069 427 S CB -0.194 63.068 63.200 0.102 0.000 1.012 427 S HN 0.185 nan 8.310 nan 0.000 0.510 428 V N 4.912 124.893 119.914 0.112 0.000 2.488 428 V HA 0.163 4.281 4.120 -0.002 0.000 0.277 428 V C 0.895 176.905 176.094 -0.140 0.000 1.046 428 V CA -0.661 61.543 62.300 -0.160 0.000 0.986 428 V CB 1.178 32.782 31.823 -0.366 0.000 0.989 428 V HN 0.846 nan 8.190 nan 0.000 0.475 429 K N 3.762 124.053 120.400 -0.182 0.000 2.076 429 K HA 0.059 4.377 4.320 -0.002 0.000 0.204 429 K C 0.555 177.094 176.600 -0.103 0.000 1.051 429 K CA 1.095 57.332 56.287 -0.084 0.000 0.949 429 K CB -0.078 32.401 32.500 -0.036 0.000 0.726 429 K HN 0.866 nan 8.250 nan 0.000 0.443 430 K N -1.724 118.532 120.400 -0.240 0.000 2.672 430 K HA 0.311 4.630 4.320 -0.002 0.000 0.295 430 K C -1.547 174.818 176.600 -0.392 0.000 1.042 430 K CA -0.843 55.343 56.287 -0.170 0.000 0.869 430 K CB 0.814 33.294 32.500 -0.033 0.000 1.541 430 K HN -0.192 nan 8.250 nan 0.000 0.396 431 Y N 0.314 120.549 120.300 -0.107 0.000 2.485 431 Y HA 0.528 5.076 4.550 -0.002 0.000 0.345 431 Y C -0.224 175.519 175.900 -0.262 0.000 0.998 431 Y CA -1.176 56.800 58.100 -0.208 0.000 1.059 431 Y CB 1.854 40.241 38.460 -0.122 0.000 1.234 431 Y HN 0.322 nan 8.280 nan 0.000 0.461 432 I N 4.087 124.498 120.570 -0.265 0.000 2.378 432 I HA 0.313 4.482 4.170 -0.002 0.000 0.291 432 I C -0.969 175.059 176.117 -0.147 0.000 0.992 432 I CA -0.814 60.290 61.300 -0.326 0.000 1.154 432 I CB 1.244 38.666 38.000 -0.963 0.000 1.315 432 I HN 0.420 nan 8.210 nan 0.000 0.448 433 L N 6.652 127.895 121.223 0.033 0.000 2.322 433 L HA 0.469 4.807 4.340 -0.002 0.000 0.281 433 L C 0.047 177.070 176.870 0.255 0.000 1.014 433 L CA -0.173 54.738 54.840 0.119 0.000 0.815 433 L CB 1.517 43.679 42.059 0.172 0.000 1.247 433 L HN 0.514 nan 8.230 nan 0.000 0.421 434 E N 2.062 122.394 120.200 0.220 0.000 2.312 434 E HA 0.681 5.029 4.350 -0.002 0.000 0.267 434 E C -1.699 175.093 176.600 0.320 0.000 0.894 434 E CA -0.706 55.790 56.400 0.160 0.000 0.773 434 E CB 2.419 32.138 29.700 0.031 0.000 1.241 434 E HN 0.528 nan 8.360 nan 0.000 0.432 435 W N 1.061 122.405 121.300 0.074 0.000 3.137 435 W HA 0.691 5.350 4.660 -0.003 0.000 0.324 435 W C -1.357 175.237 176.519 0.125 0.000 1.253 435 W CA -0.918 56.480 57.345 0.087 0.000 1.183 435 W CB 0.302 29.790 29.460 0.047 0.000 1.424 435 W HN 0.785 nan 8.180 nan 0.000 0.566 436 c N -0.023 118.781 118.600 0.341 0.000 3.285 436 c HA 0.799 5.367 4.570 -0.002 0.000 0.325 436 c C -0.593 173.616 174.090 0.197 0.000 1.304 436 c CA -1.013 55.442 56.329 0.211 0.000 1.319 436 c CB 0.923 43.469 42.510 0.060 0.000 1.640 436 c HN 0.824 nan 8.230 nan 0.000 0.477 437 V N 2.220 122.156 119.914 0.037 0.000 2.583 437 V HA 0.316 4.435 4.120 -0.002 0.000 0.287 437 V C 0.266 176.282 176.094 -0.131 0.000 1.051 437 V CA -0.072 62.096 62.300 -0.220 0.000 1.010 437 V CB 1.312 32.970 31.823 -0.274 0.000 0.988 437 V HN 0.745 nan 8.190 nan 0.000 0.478 438 L N 4.970 126.093 121.223 -0.167 0.000 2.283 438 L HA 0.555 4.893 4.340 -0.002 0.000 0.287 438 L C 0.235 177.050 176.870 -0.090 0.000 1.073 438 L CA 0.525 55.309 54.840 -0.093 0.000 0.822 438 L CB 1.064 43.080 42.059 -0.073 0.000 1.186 438 L HN 0.778 nan 8.230 nan 0.000 0.436 439 S N 1.294 116.962 115.700 -0.053 0.000 2.547 439 S HA 0.294 4.762 4.470 -0.002 0.000 0.270 439 S C -0.384 174.207 174.600 -0.016 0.000 1.150 439 S CA -0.709 57.468 58.200 -0.038 0.000 0.850 439 S CB 1.729 64.898 63.200 -0.051 0.000 1.118 439 S HN 0.604 nan 8.310 nan 0.000 0.461 440 D N 2.095 122.492 120.400 -0.005 0.000 2.349 440 D HA 0.224 4.862 4.640 -0.002 0.000 0.214 440 D C 1.427 177.727 176.300 0.001 0.000 1.063 440 D CA 0.508 54.509 54.000 0.002 0.000 0.847 440 D CB 0.548 41.355 40.800 0.011 0.000 0.933 440 D HN 0.626 nan 8.370 nan 0.000 0.513 441 K N 0.017 120.414 120.400 -0.004 0.000 2.373 441 K HA 0.669 4.988 4.320 -0.002 0.000 0.202 441 K C 0.422 177.019 176.600 -0.006 0.000 1.025 441 K CA 0.342 56.627 56.287 -0.003 0.000 1.115 441 K CB 0.742 33.241 32.500 -0.002 0.000 0.858 441 K HN 0.168 nan 8.250 nan 0.000 0.525 442 A N 1.304 124.118 122.820 -0.010 0.000 2.547 442 A HA 0.596 4.915 4.320 -0.002 0.000 0.298 442 A C -3.257 174.319 177.584 -0.013 0.000 1.062 442 A CA -1.101 50.929 52.037 -0.011 0.000 0.748 442 A CB 1.063 20.056 19.000 -0.012 0.000 1.288 442 A HN 0.048 nan 8.150 nan 0.000 0.396 443 P HA 0.199 nan 4.420 nan 0.000 0.270 443 P C 0.245 177.537 177.300 -0.012 0.000 1.223 443 P CA -0.222 62.871 63.100 -0.011 0.000 0.785 443 P CB 0.608 32.301 31.700 -0.011 0.000 0.923 444 c N 4.363 122.956 118.600 -0.011 0.000 2.428 444 c HA 0.241 4.809 4.570 -0.002 0.000 0.362 444 c C 0.211 174.292 174.090 -0.016 0.000 1.114 444 c CA -0.644 55.680 56.329 -0.008 0.000 1.473 444 c CB -2.759 39.750 42.510 -0.002 0.000 2.003 444 c HN 0.204 nan 8.230 nan 0.000 0.526 445 I N 6.620 127.180 120.570 -0.018 0.000 2.321 445 I HA 0.275 4.443 4.170 -0.002 0.000 0.291 445 I C 1.051 177.132 176.117 -0.059 0.000 0.998 445 I CA 0.197 61.477 61.300 -0.033 0.000 1.227 445 I CB 1.313 39.297 38.000 -0.027 0.000 1.368 445 I HN 0.674 nan 8.210 nan 0.000 0.466 446 T N 1.794 116.297 114.554 -0.086 0.000 2.889 446 T HA 0.438 4.786 4.350 -0.002 0.000 0.291 446 T C -0.282 174.270 174.700 -0.247 0.000 0.995 446 T CA -0.661 61.343 62.100 -0.161 0.000 1.092 446 T CB 2.154 70.950 68.868 -0.119 0.000 0.954 446 T HN 0.467 nan 8.240 nan 0.000 0.506 447 D N 1.043 121.081 120.400 -0.603 0.000 2.392 447 D HA 0.649 5.288 4.640 -0.002 0.000 0.246 447 D C -0.825 174.882 176.300 -0.988 0.000 1.013 447 D CA -0.569 52.980 54.000 -0.752 0.000 0.993 447 D CB 1.393 41.643 40.800 -0.917 0.000 1.219 447 D HN 0.785 nan 8.370 nan 0.000 0.538 448 W N 0.848 121.615 121.300 -0.888 0.000 3.074 448 W HA 0.510 5.168 4.660 -0.002 0.000 0.332 448 W C -1.706 174.741 176.519 -0.120 0.000 1.253 448 W CA -0.861 56.188 57.345 -0.493 0.000 1.180 448 W CB 0.260 29.572 29.460 -0.247 0.000 1.445 448 W HN 0.520 nan 8.180 nan 0.000 0.573 449 Q N 0.863 120.781 119.800 0.197 0.000 2.590 449 Q HA 0.530 4.868 4.340 -0.002 0.000 0.295 449 Q C -1.917 174.190 176.000 0.178 0.000 0.973 449 Q CA -0.913 54.902 55.803 0.021 0.000 0.768 449 Q CB 3.094 31.887 28.738 0.091 0.000 1.479 449 Q HN 0.605 nan 8.270 nan 0.000 0.419 450 Q N 0.437 120.296 119.800 0.098 0.000 2.345 450 Q HA 0.406 4.744 4.340 -0.002 0.000 0.268 450 Q C -1.238 174.825 176.000 0.105 0.000 1.054 450 Q CA -0.530 55.358 55.803 0.142 0.000 0.835 450 Q CB 1.961 30.819 28.738 0.201 0.000 1.339 450 Q HN 0.603 nan 8.270 nan 0.000 0.447 451 E N 1.957 122.246 120.200 0.149 0.000 2.312 451 E HA 0.274 4.623 4.350 -0.002 0.000 0.267 451 E C -1.245 175.486 176.600 0.217 0.000 0.894 451 E CA -0.776 55.730 56.400 0.176 0.000 0.773 451 E CB 1.580 31.418 29.700 0.229 0.000 1.241 451 E HN 0.644 nan 8.360 nan 0.000 0.432 452 D N 0.512 121.019 120.400 0.179 0.000 2.378 452 D HA 0.050 4.689 4.640 -0.002 0.000 0.238 452 D C 1.400 177.857 176.300 0.262 0.000 1.180 452 D CA 0.278 54.379 54.000 0.169 0.000 0.895 452 D CB 0.679 41.554 40.800 0.126 0.000 1.192 452 D HN 0.685 nan 8.370 nan 0.000 0.438 453 G N -0.034 108.865 108.800 0.165 0.000 2.498 453 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 453 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 453 G C 1.275 176.361 174.900 0.310 0.000 1.119 453 G CA 1.224 46.413 45.100 0.148 0.000 0.766 453 G HN 0.567 nan 8.290 nan 0.000 0.552 454 T N -1.545 113.159 114.554 0.249 0.000 3.100 454 T HA 0.276 4.624 4.350 -0.002 0.000 0.253 454 T C 0.824 175.658 174.700 0.224 0.000 1.118 454 T CA -0.248 61.987 62.100 0.225 0.000 1.058 454 T CB 0.185 69.139 68.868 0.143 0.000 0.953 454 T HN -0.070 nan 8.240 nan 0.000 0.515 455 V N 3.386 123.444 119.914 0.241 0.000 2.686 455 V HA 0.275 4.394 4.120 -0.002 0.000 0.295 455 V C 1.060 177.079 176.094 -0.126 0.000 1.055 455 V CA -0.156 62.157 62.300 0.022 0.000 1.050 455 V CB 0.642 32.491 31.823 0.044 0.000 0.984 455 V HN 0.872 nan 8.190 nan 0.000 0.482 456 H N 2.039 120.831 119.070 -0.463 0.000 3.398 456 H HA 0.482 5.037 4.556 -0.002 0.000 0.260 456 H C 0.276 174.853 175.328 -1.252 0.000 1.189 456 H CA -0.521 54.870 56.048 -1.095 0.000 1.145 456 H CB 0.310 29.716 29.762 -0.594 0.000 1.599 456 H HN 0.483 nan 8.280 nan 0.000 0.615 457 R N 0.554 120.493 120.500 -0.934 0.000 2.566 457 R HA 0.521 4.860 4.340 -0.002 0.000 0.271 457 R C -1.832 174.346 176.300 -0.203 0.000 1.071 457 R CA -0.233 55.571 56.100 -0.494 0.000 0.915 457 R CB 2.372 32.521 30.300 -0.253 0.000 1.228 457 R HN 0.268 nan 8.270 nan 0.000 0.449 458 T N 1.984 116.530 114.554 -0.014 0.000 2.711 458 T HA 0.521 4.870 4.350 -0.002 0.000 0.302 458 T C -1.918 172.689 174.700 -0.156 0.000 1.373 458 T CA -0.550 61.529 62.100 -0.036 0.000 1.000 458 T CB 0.919 69.702 68.868 -0.141 0.000 1.483 458 T HN 0.473 nan 8.240 nan 0.000 0.499 459 Y N 0.312 120.250 120.300 -0.603 0.000 2.524 459 Y HA 0.807 5.356 4.550 -0.002 0.000 0.344 459 Y C -0.867 174.659 175.900 -0.623 0.000 1.012 459 Y CA -1.552 56.005 58.100 -0.904 0.000 1.068 459 Y CB 0.826 38.303 38.460 -1.638 0.000 1.249 459 Y HN 0.525 nan 8.280 nan 0.000 0.468 460 L N 4.145 125.024 121.223 -0.573 0.000 2.418 460 L HA 0.324 4.663 4.340 -0.002 0.000 0.274 460 L C 0.529 177.054 176.870 -0.575 0.000 1.135 460 L CA 0.003 54.363 54.840 -0.799 0.000 0.870 460 L CB 0.464 41.790 42.059 -1.221 0.000 1.154 460 L HN 0.736 nan 8.230 nan 0.000 0.462 461 R N 3.123 123.339 120.500 -0.475 0.000 4.394 461 R HA 0.234 4.573 4.340 -0.002 0.000 0.257 461 R C 0.397 176.675 176.300 -0.037 0.000 1.727 461 R CA -0.273 55.702 56.100 -0.209 0.000 1.497 461 R CB 0.157 30.340 30.300 -0.195 0.000 1.406 461 R HN 0.762 nan 8.270 nan 0.000 0.745 462 G N -0.013 108.725 108.800 -0.104 0.000 2.600 462 G HA2 0.219 4.178 3.960 -0.002 0.000 0.303 462 G HA3 0.219 4.178 3.960 -0.002 0.000 0.303 462 G C -0.672 174.215 174.900 -0.023 0.000 1.253 462 G CA -0.721 44.432 45.100 0.089 0.000 0.974 462 G HN 0.205 nan 8.290 nan 0.000 0.483 463 N N 0.874 119.596 118.700 0.037 0.000 2.589 463 N HA 0.298 5.036 4.740 -0.002 0.000 0.232 463 N C -0.678 174.848 175.510 0.028 0.000 1.015 463 N CA -0.337 52.718 53.050 0.009 0.000 0.931 463 N CB 1.753 40.257 38.487 0.028 0.000 1.150 463 N HN 0.081 nan 8.380 nan 0.000 0.512 464 L N 1.062 122.263 121.223 -0.037 0.000 2.448 464 L HA 0.653 4.992 4.340 -0.002 0.000 0.258 464 L C 0.785 177.714 176.870 0.098 0.000 1.104 464 L CA -0.806 54.035 54.840 0.001 0.000 0.800 464 L CB 0.577 42.462 42.059 -0.290 0.000 1.241 464 L HN 0.404 nan 8.230 nan 0.000 0.472 465 A N -0.210 122.755 122.820 0.242 0.000 2.337 465 A HA 0.651 4.969 4.320 -0.002 0.000 0.331 465 A C -0.367 177.336 177.584 0.199 0.000 1.137 465 A CA -0.619 51.525 52.037 0.178 0.000 0.807 465 A CB 0.576 19.664 19.000 0.147 0.000 1.250 465 A HN 0.697 nan 8.150 nan 0.000 0.468 466 E N 0.194 120.471 120.200 0.129 0.000 2.345 466 E HA 0.404 4.752 4.350 -0.002 0.000 0.259 466 E C 0.100 176.782 176.600 0.135 0.000 1.117 466 E CA 0.205 56.685 56.400 0.133 0.000 0.913 466 E CB 0.594 30.345 29.700 0.085 0.000 1.057 466 E HN 0.692 nan 8.360 nan 0.000 0.432 467 S N 0.022 115.828 115.700 0.176 0.000 3.380 467 S HA -0.129 4.339 4.470 -0.002 0.000 0.300 467 S C -0.431 174.300 174.600 0.219 0.000 1.255 467 S CA 1.086 59.390 58.200 0.174 0.000 0.963 467 S CB -0.698 62.544 63.200 0.071 0.000 1.106 467 S HN 0.335 nan 8.310 nan 0.000 0.629 468 K N 0.559 121.043 120.400 0.142 0.000 2.270 468 K HA 0.496 4.815 4.320 -0.002 0.000 0.255 468 K C -0.114 176.097 176.600 -0.649 0.000 0.936 468 K CA -0.613 55.564 56.287 -0.183 0.000 0.809 468 K CB 1.612 33.901 32.500 -0.353 0.000 1.131 468 K HN 0.229 nan 8.250 nan 0.000 0.427 469 C N 4.276 123.085 119.300 -0.818 0.000 2.373 469 C HA 0.395 4.853 4.460 -0.002 0.000 0.354 469 C C -0.515 174.068 174.990 -0.679 0.000 1.249 469 C CA -0.482 57.861 59.018 -1.124 0.000 1.784 469 C CB -1.584 25.729 27.740 -0.711 0.000 2.408 469 C HN 0.564 nan 8.230 nan 0.000 0.542 470 Y N 5.171 125.265 120.300 -0.342 0.000 2.320 470 Y HA 0.503 5.052 4.550 -0.002 0.000 0.334 470 Y C 0.214 176.100 175.900 -0.024 0.000 1.055 470 Y CA -0.467 57.575 58.100 -0.097 0.000 1.143 470 Y CB 0.969 39.400 38.460 -0.049 0.000 1.193 470 Y HN 0.605 nan 8.280 nan 0.000 0.477 471 L N 5.720 127.046 121.223 0.173 0.000 2.264 471 L HA 0.554 4.892 4.340 -0.002 0.000 0.289 471 L C -1.077 175.924 176.870 0.218 0.000 1.044 471 L CA -0.154 54.780 54.840 0.156 0.000 0.807 471 L CB -0.006 42.115 42.059 0.103 0.000 1.192 471 L HN 0.489 nan 8.230 nan 0.000 0.425 472 I N 4.499 125.183 120.570 0.190 0.000 2.406 472 I HA 0.423 4.591 4.170 -0.002 0.000 0.290 472 I C -0.336 175.862 176.117 0.134 0.000 0.999 472 I CA -0.348 61.071 61.300 0.198 0.000 1.124 472 I CB 1.962 40.054 38.000 0.153 0.000 1.289 472 I HN 0.520 nan 8.210 nan 0.000 0.441 473 T N 5.368 119.995 114.554 0.121 0.000 2.824 473 T HA 0.508 4.857 4.350 -0.002 0.000 0.282 473 T C -0.472 174.226 174.700 -0.003 0.000 0.993 473 T CA -0.485 61.647 62.100 0.052 0.000 0.967 473 T CB 2.049 70.943 68.868 0.043 0.000 0.960 473 T HN 0.157 nan 8.240 nan 0.000 0.441 474 V N 3.613 123.480 119.914 -0.079 0.000 2.448 474 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 474 V C -0.029 175.955 176.094 -0.183 0.000 1.025 474 V CA -0.612 61.561 62.300 -0.212 0.000 0.859 474 V CB 1.863 33.403 31.823 -0.472 0.000 0.988 474 V HN 0.996 nan 8.190 nan 0.000 0.431 475 T N 7.620 122.064 114.554 -0.182 0.000 2.815 475 T HA 0.460 4.809 4.350 -0.002 0.000 0.289 475 T C -2.760 171.814 174.700 -0.209 0.000 1.000 475 T CA -1.298 60.708 62.100 -0.156 0.000 0.958 475 T CB 1.908 70.681 68.868 -0.159 0.000 0.944 475 T HN 0.388 nan 8.240 nan 0.000 0.442 476 P HA 0.405 nan 4.420 nan 0.000 0.274 476 P C -0.953 176.000 177.300 -0.580 0.000 1.231 476 P CA -0.526 62.258 63.100 -0.527 0.000 0.790 476 P CB 0.682 32.100 31.700 -0.469 0.000 0.951 477 V N 3.271 122.751 119.914 -0.723 0.000 2.540 477 V HA 0.391 4.509 4.120 -0.002 0.000 0.302 477 V C -0.535 175.240 176.094 -0.531 0.000 1.035 477 V CA -0.379 61.665 62.300 -0.426 0.000 0.873 477 V CB 0.804 32.496 31.823 -0.220 0.000 0.992 477 V HN 0.427 nan 8.190 nan 0.000 0.428 478 Y N 1.529 121.845 120.300 0.028 0.000 2.631 478 Y HA 0.638 5.186 4.550 -0.002 0.000 0.328 478 Y C 1.434 177.355 175.900 0.035 0.000 1.118 478 Y CA -0.257 57.853 58.100 0.017 0.000 1.206 478 Y CB 1.425 39.902 38.460 0.029 0.000 1.337 478 Y HN 0.575 nan 8.280 nan 0.000 0.515 479 A N 0.176 123.119 122.820 0.205 0.000 1.940 479 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 479 A C 1.407 179.048 177.584 0.095 0.000 1.176 479 A CA 2.173 54.280 52.037 0.117 0.000 0.631 479 A CB -0.771 18.283 19.000 0.089 0.000 0.814 479 A HN 0.819 nan 8.150 nan 0.000 0.446 480 D N -2.306 118.170 120.400 0.126 0.000 2.349 480 D HA 0.401 5.040 4.640 -0.002 0.000 0.214 480 D C 0.769 177.038 176.300 -0.053 0.000 1.063 480 D CA 0.884 54.929 54.000 0.076 0.000 0.847 480 D CB -0.087 40.802 40.800 0.148 0.000 0.933 480 D HN 0.733 nan 8.370 nan 0.000 0.513 481 G N 0.172 108.978 108.800 0.010 0.000 2.369 481 G HA2 0.151 4.109 3.960 -0.002 0.000 0.295 481 G HA3 0.151 4.109 3.960 -0.002 0.000 0.295 481 G C -3.207 171.812 174.900 0.198 0.000 1.298 481 G CA -0.880 44.131 45.100 -0.148 0.000 0.940 481 G HN -0.006 nan 8.290 nan 0.000 0.536 482 P HA 0.436 nan 4.420 nan 0.000 0.274 482 P C 0.689 178.279 177.300 0.485 0.000 1.231 482 P CA 0.554 63.880 63.100 0.377 0.000 0.790 482 P CB 1.152 33.089 31.700 0.395 0.000 0.951 483 G N 1.200 110.226 108.800 0.377 0.000 2.557 483 G HA2 0.383 4.341 3.960 -0.002 0.000 0.292 483 G HA3 0.383 4.341 3.960 -0.002 0.000 0.292 483 G C -0.270 174.790 174.900 0.266 0.000 1.237 483 G CA -0.507 44.862 45.100 0.448 0.000 0.978 483 G HN 0.588 nan 8.290 nan 0.000 0.498 484 S N 0.730 116.555 115.700 0.208 0.000 2.564 484 S HA 0.448 4.916 4.470 -0.002 0.000 0.278 484 S C -2.444 172.209 174.600 0.089 0.000 1.333 484 S CA -1.008 57.268 58.200 0.127 0.000 1.048 484 S CB 1.386 64.636 63.200 0.083 0.000 0.900 484 S HN 0.436 nan 8.310 nan 0.000 0.505 485 P HA 0.465 nan 4.420 nan 0.000 0.276 485 P C -0.659 176.654 177.300 0.022 0.000 1.244 485 P CA -0.443 62.673 63.100 0.027 0.000 0.801 485 P CB 0.547 32.264 31.700 0.028 0.000 1.006 486 E N 0.119 120.320 120.200 0.003 0.000 2.293 486 E HA 0.533 4.881 4.350 -0.002 0.000 0.270 486 E C -0.877 175.737 176.600 0.023 0.000 0.879 486 E CA -0.560 55.850 56.400 0.018 0.000 0.756 486 E CB 2.201 31.912 29.700 0.019 0.000 1.208 486 E HN 0.273 nan 8.360 nan 0.000 0.428 487 S N 1.318 117.046 115.700 0.045 0.000 2.568 487 S HA 0.745 5.213 4.470 -0.002 0.000 0.293 487 S C -0.512 174.138 174.600 0.084 0.000 1.089 487 S CA -0.651 57.588 58.200 0.064 0.000 0.945 487 S CB 1.694 64.933 63.200 0.065 0.000 1.077 487 S HN 0.532 nan 8.310 nan 0.000 0.485 488 I N 0.933 121.568 120.570 0.108 0.000 2.994 488 I HA 0.521 4.690 4.170 -0.002 0.000 0.306 488 I C -1.734 174.482 176.117 0.164 0.000 1.195 488 I CA -0.700 60.678 61.300 0.131 0.000 1.001 488 I CB 1.851 39.937 38.000 0.142 0.000 1.244 488 I HN 0.474 nan 8.210 nan 0.000 0.437 489 K N 4.690 125.218 120.400 0.213 0.000 2.156 489 K HA 0.889 5.208 4.320 -0.002 0.000 0.254 489 K C -1.196 175.646 176.600 0.402 0.000 0.950 489 K CA -0.687 55.764 56.287 0.273 0.000 0.849 489 K CB 1.941 34.646 32.500 0.341 0.000 1.100 489 K HN 0.661 nan 8.250 nan 0.000 0.434 490 A N 1.983 124.962 122.820 0.265 0.000 2.608 490 A HA 0.564 4.882 4.320 -0.002 0.000 0.292 490 A C -2.091 175.539 177.584 0.077 0.000 1.066 490 A CA -0.738 51.491 52.037 0.320 0.000 0.676 490 A CB 0.763 19.931 19.000 0.280 0.000 1.277 490 A HN 0.575 nan 8.150 nan 0.000 0.413 491 Y N 0.550 120.921 120.300 0.118 0.000 2.409 491 Y HA 0.449 4.997 4.550 -0.002 0.000 0.339 491 Y C 1.121 177.089 175.900 0.113 0.000 1.033 491 Y CA -0.465 57.686 58.100 0.085 0.000 1.094 491 Y CB 1.916 40.347 38.460 -0.047 0.000 1.210 491 Y HN 0.667 nan 8.280 nan 0.000 0.456 492 L N 1.760 123.133 121.223 0.251 0.000 2.093 492 L HA 0.041 4.379 4.340 -0.002 0.000 0.208 492 L C 0.158 177.120 176.870 0.153 0.000 1.085 492 L CA 1.819 56.740 54.840 0.135 0.000 0.755 492 L CB -0.200 41.904 42.059 0.075 0.000 0.904 492 L HN 0.605 nan 8.230 nan 0.000 0.435 493 K N -0.640 119.876 120.400 0.193 0.000 2.557 493 K HA 0.374 4.692 4.320 -0.002 0.000 0.257 493 K C -1.309 175.349 176.600 0.097 0.000 0.933 493 K CA -0.453 55.910 56.287 0.127 0.000 0.820 493 K CB 1.257 33.809 32.500 0.086 0.000 1.330 493 K HN 0.195 nan 8.250 nan 0.000 0.432 494 Q N 1.466 121.259 119.800 -0.012 0.000 2.180 494 Q HA 0.859 5.198 4.340 -0.002 0.000 0.241 494 Q C -0.807 175.136 176.000 -0.096 0.000 0.970 494 Q CA -1.056 54.640 55.803 -0.179 0.000 0.919 494 Q CB 1.881 30.455 28.738 -0.274 0.000 1.222 494 Q HN 0.686 nan 8.270 nan 0.000 0.482 495 A N 0.775 123.519 122.820 -0.126 0.000 2.583 495 A HA 0.727 5.045 4.320 -0.002 0.000 0.289 495 A C -2.737 174.798 177.584 -0.080 0.000 1.151 495 A CA -1.579 50.417 52.037 -0.068 0.000 0.695 495 A CB 1.036 20.013 19.000 -0.037 0.000 1.290 495 A HN 0.414 nan 8.150 nan 0.000 0.419 496 P HA 0.324 nan 4.420 nan 0.000 0.269 496 P C -2.539 174.721 177.300 -0.067 0.000 1.215 496 P CA -0.725 62.338 63.100 -0.060 0.000 0.780 496 P CB -0.335 31.336 31.700 -0.050 0.000 0.898 497 P HA 0.049 nan 4.420 nan 0.000 0.269 497 P C 0.475 177.751 177.300 -0.040 0.000 1.215 497 P CA 0.468 63.535 63.100 -0.055 0.000 0.780 497 P CB 0.241 31.909 31.700 -0.054 0.000 0.898 498 S N 0.172 115.860 115.700 -0.021 0.000 2.470 498 S HA 0.026 4.495 4.470 -0.002 0.000 0.225 498 S C 0.590 175.184 174.600 -0.011 0.000 1.006 498 S CA 1.128 59.320 58.200 -0.013 0.000 0.934 498 S CB -0.105 63.094 63.200 -0.002 0.000 0.778 498 S HN 0.402 nan 8.310 nan 0.000 0.517 499 K N 0.295 120.692 120.400 -0.006 0.000 2.482 499 K HA 0.571 4.890 4.320 -0.002 0.000 0.257 499 K C -0.072 176.527 176.600 -0.002 0.000 0.969 499 K CA -0.528 55.759 56.287 0.000 0.000 0.842 499 K CB 1.630 34.140 32.500 0.016 0.000 1.359 499 K HN 0.151 nan 8.250 nan 0.000 0.441 500 G N 1.057 109.855 108.800 -0.005 0.000 2.491 500 G HA2 0.602 4.561 3.960 -0.002 0.000 0.327 500 G HA3 0.602 4.561 3.960 -0.002 0.000 0.327 500 G C -2.627 172.276 174.900 0.005 0.000 1.189 500 G CA -1.386 43.709 45.100 -0.008 0.000 0.956 500 G HN 0.174 nan 8.290 nan 0.000 0.491 501 P HA 0.260 nan 4.420 nan 0.000 0.271 501 P C -0.252 177.023 177.300 -0.041 0.000 1.218 501 P CA -0.025 63.040 63.100 -0.057 0.000 0.780 501 P CB 0.893 32.396 31.700 -0.330 0.000 0.901 502 T N 2.061 116.626 114.554 0.018 0.000 2.733 502 T HA 0.297 4.646 4.350 -0.002 0.000 0.294 502 T C -0.167 174.542 174.700 0.014 0.000 0.956 502 T CA -0.278 61.837 62.100 0.026 0.000 0.987 502 T CB 0.386 69.282 68.868 0.047 0.000 0.920 502 T HN 0.131 nan 8.240 nan 0.000 0.470 503 V N 5.957 125.840 119.914 -0.051 0.000 2.532 503 V HA 0.770 4.889 4.120 -0.002 0.000 0.295 503 V C -0.247 175.565 176.094 -0.470 0.000 1.041 503 V CA -0.751 61.475 62.300 -0.124 0.000 0.926 503 V CB 1.106 32.858 31.823 -0.119 0.000 0.992 503 V HN 0.935 nan 8.190 nan 0.000 0.457 504 R N 2.691 122.892 120.500 -0.499 0.000 2.808 504 R HA 0.672 5.010 4.340 -0.002 0.000 0.272 504 R C -0.889 175.084 176.300 -0.545 0.000 0.995 504 R CA -0.532 55.049 56.100 -0.864 0.000 0.917 504 R CB 1.612 31.697 30.300 -0.359 0.000 1.217 504 R HN 0.628 nan 8.270 nan 0.000 0.471 505 T N -1.095 113.205 114.554 -0.423 0.000 2.817 505 T HA 0.186 4.535 4.350 -0.002 0.000 0.293 505 T C 0.614 175.250 174.700 -0.106 0.000 0.964 505 T CA -0.803 61.191 62.100 -0.178 0.000 1.085 505 T CB 1.897 70.726 68.868 -0.065 0.000 0.921 505 T HN 0.830 nan 8.240 nan 0.000 0.502 506 K N 1.871 122.197 120.400 -0.123 0.000 2.168 506 K HA 0.196 4.515 4.320 -0.002 0.000 0.201 506 K C 0.590 177.143 176.600 -0.079 0.000 1.049 506 K CA 0.415 56.647 56.287 -0.092 0.000 0.974 506 K CB 0.250 32.687 32.500 -0.106 0.000 0.792 506 K HN 0.690 nan 8.250 nan 0.000 0.463 507 K N 0.237 120.573 120.400 -0.107 0.000 2.542 507 K HA 0.280 4.599 4.320 -0.002 0.000 0.259 507 K C -1.988 174.533 176.600 -0.131 0.000 0.932 507 K CA -0.772 55.460 56.287 -0.091 0.000 0.820 507 K CB 2.437 34.889 32.500 -0.079 0.000 1.345 507 K HN -0.131 nan 8.250 nan 0.000 0.432 508 V N 2.334 122.193 119.914 -0.091 0.000 2.525 508 V HA 0.617 4.735 4.120 -0.002 0.000 0.299 508 V C 0.270 176.350 176.094 -0.024 0.000 1.034 508 V CA -0.592 61.651 62.300 -0.096 0.000 0.863 508 V CB 1.451 33.241 31.823 -0.054 0.000 0.999 508 V HN 0.921 nan 8.190 nan 0.000 0.423 509 G N 2.576 111.362 108.800 -0.022 0.000 2.820 509 G HA2 0.490 4.448 3.960 -0.002 0.000 0.291 509 G HA3 0.490 4.448 3.960 -0.002 0.000 0.291 509 G C 0.372 175.299 174.900 0.046 0.000 1.323 509 G CA -0.615 44.490 45.100 0.008 0.000 1.055 509 G HN 0.626 nan 8.290 nan 0.000 0.520 510 K N -0.670 119.760 120.400 0.049 0.000 2.113 510 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 510 K C 1.169 177.821 176.600 0.086 0.000 1.047 510 K CA 1.933 58.263 56.287 0.072 0.000 0.928 510 K CB -0.038 32.495 32.500 0.055 0.000 0.716 510 K HN 0.495 nan 8.250 nan 0.000 0.446 511 N N -0.507 118.225 118.700 0.054 0.000 2.160 511 N HA 0.095 4.833 4.740 -0.002 0.000 0.226 511 N C -1.056 174.459 175.510 0.009 0.000 1.256 511 N CA -0.095 52.986 53.050 0.051 0.000 0.890 511 N CB 1.110 39.623 38.487 0.044 0.000 1.116 511 N HN 0.027 nan 8.380 nan 0.000 0.517 512 E N 0.368 120.557 120.200 -0.018 0.000 2.390 512 E HA 0.722 5.071 4.350 -0.002 0.000 0.277 512 E C -1.515 175.008 176.600 -0.128 0.000 0.939 512 E CA -1.031 55.322 56.400 -0.077 0.000 0.769 512 E CB 2.492 32.145 29.700 -0.078 0.000 1.251 512 E HN 0.050 nan 8.360 nan 0.000 0.450 513 A N 1.419 124.112 122.820 -0.212 0.000 2.408 513 A HA 0.527 4.845 4.320 -0.002 0.000 0.295 513 A C -1.070 176.353 177.584 -0.269 0.000 1.040 513 A CA -0.590 51.240 52.037 -0.346 0.000 0.707 513 A CB 1.240 19.791 19.000 -0.749 0.000 1.235 513 A HN 0.264 nan 8.150 nan 0.000 0.418 514 V N 3.899 123.678 119.914 -0.225 0.000 2.406 514 V HA 0.338 4.457 4.120 -0.002 0.000 0.272 514 V C 0.042 176.048 176.094 -0.147 0.000 1.043 514 V CA -0.008 62.196 62.300 -0.160 0.000 0.915 514 V CB 0.604 32.344 31.823 -0.139 0.000 0.988 514 V HN 0.720 nan 8.190 nan 0.000 0.466 515 L N 5.602 126.795 121.223 -0.051 0.000 2.334 515 L HA 0.756 5.094 4.340 -0.002 0.000 0.275 515 L C 0.111 177.018 176.870 0.062 0.000 1.036 515 L CA -0.457 54.392 54.840 0.014 0.000 0.807 515 L CB 1.673 43.812 42.059 0.133 0.000 1.231 515 L HN 0.814 nan 8.230 nan 0.000 0.438 516 E N 1.182 121.401 120.200 0.032 0.000 2.429 516 E HA 0.689 5.037 4.350 -0.002 0.000 0.276 516 E C -1.863 174.786 176.600 0.082 0.000 0.953 516 E CA -0.974 55.348 56.400 -0.131 0.000 0.787 516 E CB 2.139 31.706 29.700 -0.222 0.000 1.307 516 E HN 0.561 nan 8.360 nan 0.000 0.458 517 W N 0.222 121.441 121.300 -0.135 0.000 3.146 517 W HA 0.533 5.191 4.660 -0.003 0.000 0.319 517 W C -1.723 174.739 176.519 -0.094 0.000 1.258 517 W CA -0.767 56.494 57.345 -0.140 0.000 1.189 517 W CB 0.390 29.731 29.460 -0.199 0.000 1.412 517 W HN 0.206 nan 8.180 nan 0.000 0.567 518 D N 1.793 122.266 120.400 0.121 0.000 2.264 518 D HA 0.161 4.800 4.640 -0.002 0.000 0.249 518 D C -0.018 176.411 176.300 0.214 0.000 1.070 518 D CA -0.342 53.703 54.000 0.073 0.000 0.912 518 D CB 1.119 41.956 40.800 0.062 0.000 1.193 518 D HN 0.409 nan 8.370 nan 0.000 0.427 519 Q N 0.448 120.351 119.800 0.172 0.000 2.421 519 Q HA 0.192 4.530 4.340 -0.002 0.000 0.255 519 Q C 0.040 176.164 176.000 0.207 0.000 1.013 519 Q CA -0.212 55.747 55.803 0.261 0.000 0.895 519 Q CB 0.855 29.719 28.738 0.209 0.000 1.271 519 Q HN 0.308 nan 8.270 nan 0.000 0.460 520 L N 3.400 124.760 121.223 0.229 0.000 2.456 520 L HA 0.137 4.476 4.340 -0.002 0.000 0.272 520 L C -1.963 174.978 176.870 0.119 0.000 1.189 520 L CA -1.819 53.115 54.840 0.156 0.000 0.846 520 L CB -0.009 42.140 42.059 0.151 0.000 1.111 520 L HN 0.354 nan 8.230 nan 0.000 0.475 521 P HA -0.032 nan 4.420 nan 0.000 0.266 521 P C 0.952 178.293 177.300 0.068 0.000 1.195 521 P CA -0.202 62.939 63.100 0.068 0.000 0.768 521 P CB 0.685 32.416 31.700 0.051 0.000 0.838 522 V N 2.334 122.287 119.914 0.064 0.000 2.317 522 V HA -0.287 3.831 4.120 -0.002 0.000 0.251 522 V C 1.848 177.972 176.094 0.051 0.000 1.065 522 V CA 2.071 64.409 62.300 0.064 0.000 1.049 522 V CB -0.846 31.005 31.823 0.046 0.000 0.651 522 V HN 0.637 nan 8.190 nan 0.000 0.450 523 D N 0.052 120.471 120.400 0.031 0.000 2.158 523 D HA -0.137 4.501 4.640 -0.002 0.000 0.197 523 D C 1.967 178.284 176.300 0.029 0.000 0.995 523 D CA 1.992 56.004 54.000 0.020 0.000 0.846 523 D CB -0.041 40.766 40.800 0.012 0.000 0.941 523 D HN 0.573 nan 8.370 nan 0.000 0.456 524 V N -2.063 117.871 119.914 0.034 0.000 3.649 524 V HA 0.065 4.183 4.120 -0.002 0.000 0.275 524 V C 1.826 177.933 176.094 0.022 0.000 1.281 524 V CA 0.347 62.662 62.300 0.026 0.000 1.143 524 V CB -0.047 31.793 31.823 0.028 0.000 0.892 524 V HN -0.009 nan 8.190 nan 0.000 0.441 525 Q N 1.234 121.054 119.800 0.034 0.000 2.079 525 Q HA -0.083 4.256 4.340 -0.002 0.000 0.200 525 Q C 0.977 176.946 176.000 -0.052 0.000 0.974 525 Q CA 1.509 57.319 55.803 0.012 0.000 0.840 525 Q CB -0.291 28.473 28.738 0.045 0.000 0.898 525 Q HN 0.865 nan 8.270 nan 0.000 0.430 526 N N -0.730 117.956 118.700 -0.023 0.000 2.778 526 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 526 N C -0.148 175.075 175.510 -0.478 0.000 1.069 526 N CA 0.190 53.189 53.050 -0.085 0.000 0.831 526 N CB -0.722 37.724 38.487 -0.067 0.000 1.142 526 N HN 0.449 nan 8.380 nan 0.000 0.573 527 G N -1.339 107.023 108.800 -0.731 0.000 2.316 527 G HA2 0.375 4.333 3.960 -0.002 0.000 0.296 527 G HA3 0.375 4.333 3.960 -0.002 0.000 0.296 527 G C -1.448 173.085 174.900 -0.611 0.000 1.399 527 G CA -1.117 43.220 45.100 -1.272 0.000 0.833 527 G HN 0.043 nan 8.290 nan 0.000 0.565 528 F N 0.945 120.757 119.950 -0.229 0.000 2.543 528 F HA 0.340 4.865 4.527 -0.003 0.000 0.375 528 F C 1.219 176.985 175.800 -0.055 0.000 1.075 528 F CA -0.626 57.361 58.000 -0.020 0.000 1.225 528 F CB 0.630 39.652 39.000 0.036 0.000 1.099 528 F HN 0.062 nan 8.300 nan 0.000 0.561 529 I N 5.604 126.253 120.570 0.131 0.000 2.436 529 I HA 0.080 4.249 4.170 -0.002 0.000 0.289 529 I C 1.220 177.319 176.117 -0.029 0.000 1.083 529 I CA -0.006 61.294 61.300 0.001 0.000 1.372 529 I CB 0.775 38.734 38.000 -0.067 0.000 1.408 529 I HN 0.590 nan 8.210 nan 0.000 0.516 530 R N 4.932 125.410 120.500 -0.036 0.000 2.189 530 R HA 0.152 4.490 4.340 -0.002 0.000 0.203 530 R C 0.338 176.568 176.300 -0.118 0.000 1.012 530 R CA 0.365 56.437 56.100 -0.046 0.000 1.015 530 R CB -0.195 30.097 30.300 -0.013 0.000 0.938 530 R HN 0.866 nan 8.270 nan 0.000 0.472 531 N N -1.588 117.003 118.700 -0.182 0.000 3.533 531 N HA 0.013 4.751 4.740 -0.002 0.000 0.229 531 N C -1.553 173.805 175.510 -0.253 0.000 1.418 531 N CA -0.545 52.368 53.050 -0.227 0.000 0.880 531 N CB 0.727 39.133 38.487 -0.135 0.000 1.415 531 N HN -0.213 nan 8.380 nan 0.000 0.491 532 Y N -0.337 119.987 120.300 0.040 0.000 2.567 532 Y HA 0.649 5.198 4.550 -0.002 0.000 0.333 532 Y C 0.348 176.219 175.900 -0.049 0.000 1.106 532 Y CA -0.396 57.712 58.100 0.014 0.000 1.157 532 Y CB 2.060 40.398 38.460 -0.203 0.000 1.277 532 Y HN 0.471 nan 8.280 nan 0.000 0.490 533 T N 2.617 117.260 114.554 0.147 0.000 2.848 533 T HA 0.563 4.912 4.350 -0.002 0.000 0.285 533 T C -0.713 173.764 174.700 -0.372 0.000 0.995 533 T CA -0.572 61.410 62.100 -0.197 0.000 0.970 533 T CB 0.725 69.421 68.868 -0.287 0.000 0.976 533 T HN 0.335 nan 8.240 nan 0.000 0.441 534 I N 3.364 123.670 120.570 -0.441 0.000 2.336 534 I HA 0.451 4.620 4.170 -0.002 0.000 0.292 534 I C -0.887 175.047 176.117 -0.305 0.000 0.991 534 I CA -0.646 60.481 61.300 -0.288 0.000 1.227 534 I CB 0.828 38.705 38.000 -0.205 0.000 1.366 534 I HN 0.514 nan 8.210 nan 0.000 0.466 535 F N 6.787 126.812 119.950 0.125 0.000 2.458 535 F HA 0.542 5.067 4.527 -0.003 0.000 0.336 535 F C -0.273 175.666 175.800 0.233 0.000 1.114 535 F CA -0.740 57.326 58.000 0.110 0.000 0.987 535 F CB 1.201 40.235 39.000 0.058 0.000 1.130 535 F HN 0.318 nan 8.300 nan 0.000 0.458 536 Y N 0.684 121.133 120.300 0.250 0.000 2.597 536 Y HA 0.868 5.416 4.550 -0.003 0.000 0.340 536 Y C -1.193 174.846 175.900 0.231 0.000 1.097 536 Y CA -1.964 56.280 58.100 0.239 0.000 1.037 536 Y CB 1.748 40.350 38.460 0.237 0.000 1.305 536 Y HN 0.674 nan 8.280 nan 0.000 0.463 537 R N -0.126 120.580 120.500 0.344 0.000 2.629 537 R HA 0.580 4.919 4.340 -0.002 0.000 0.266 537 R C -1.276 175.074 176.300 0.082 0.000 1.051 537 R CA -0.575 55.627 56.100 0.171 0.000 0.895 537 R CB 1.511 31.842 30.300 0.052 0.000 1.246 537 R HN 0.957 nan 8.270 nan 0.000 0.459 538 T N -0.260 114.212 114.554 -0.136 0.000 2.856 538 T HA 0.095 4.444 4.350 -0.002 0.000 0.306 538 T C 1.255 175.820 174.700 -0.224 0.000 1.062 538 T CA -0.569 61.262 62.100 -0.448 0.000 1.083 538 T CB 0.630 69.258 68.868 -0.400 0.000 0.984 538 T HN 0.577 nan 8.240 nan 0.000 0.542 539 I N 1.361 121.791 120.570 -0.232 0.000 2.335 539 I HA -0.074 4.095 4.170 -0.002 0.000 0.251 539 I C 1.915 177.973 176.117 -0.098 0.000 1.129 539 I CA 1.148 62.367 61.300 -0.135 0.000 1.402 539 I CB -0.500 37.425 38.000 -0.125 0.000 1.069 539 I HN 0.798 nan 8.210 nan 0.000 0.424 540 I N -2.847 117.659 120.570 -0.105 0.000 3.860 540 I HA 0.385 4.553 4.170 -0.002 0.000 0.319 540 I C 1.112 177.194 176.117 -0.058 0.000 1.279 540 I CA 0.006 61.263 61.300 -0.072 0.000 1.220 540 I CB -0.865 37.095 38.000 -0.066 0.000 1.027 540 I HN 0.099 nan 8.210 nan 0.000 0.428 541 G N 0.883 109.643 108.800 -0.066 0.000 2.601 541 G HA2 0.359 4.318 3.960 -0.002 0.000 0.317 541 G HA3 0.359 4.318 3.960 -0.002 0.000 0.317 541 G C -0.726 174.157 174.900 -0.028 0.000 1.246 541 G CA -0.752 44.323 45.100 -0.043 0.000 1.012 541 G HN 0.081 nan 8.290 nan 0.000 0.494 542 N N 0.085 118.774 118.700 -0.019 0.000 2.467 542 N HA 0.139 4.878 4.740 -0.002 0.000 0.262 542 N C -0.129 175.367 175.510 -0.024 0.000 1.234 542 N CA -0.082 52.958 53.050 -0.017 0.000 0.952 542 N CB 1.306 39.785 38.487 -0.013 0.000 1.158 542 N HN 0.598 nan 8.380 nan 0.000 0.463 543 E N -0.222 119.966 120.200 -0.021 0.000 2.313 543 E HA 0.173 4.522 4.350 -0.002 0.000 0.276 543 E C -0.734 175.816 176.600 -0.083 0.000 1.031 543 E CA -0.147 56.238 56.400 -0.026 0.000 0.857 543 E CB 0.634 30.352 29.700 0.030 0.000 1.040 543 E HN 0.351 nan 8.360 nan 0.000 0.408 544 T N 2.159 116.557 114.554 -0.261 0.000 2.859 544 T HA 0.623 4.972 4.350 -0.002 0.000 0.281 544 T C -0.860 173.660 174.700 -0.301 0.000 1.005 544 T CA -0.637 61.245 62.100 -0.362 0.000 1.025 544 T CB 1.561 70.014 68.868 -0.692 0.000 0.977 544 T HN 0.500 nan 8.240 nan 0.000 0.458 545 A N 2.185 124.912 122.820 -0.155 0.000 2.356 545 A HA 0.814 5.132 4.320 -0.002 0.000 0.310 545 A C -0.458 177.029 177.584 -0.160 0.000 1.075 545 A CA -0.801 51.112 52.037 -0.205 0.000 0.746 545 A CB 0.992 19.892 19.000 -0.168 0.000 1.221 545 A HN 0.952 nan 8.150 nan 0.000 0.443 546 V N 0.497 120.297 119.914 -0.190 0.000 2.709 546 V HA 0.596 4.714 4.120 -0.002 0.000 0.308 546 V C -0.732 175.219 176.094 -0.238 0.000 1.062 546 V CA -1.224 60.998 62.300 -0.131 0.000 0.901 546 V CB 1.808 33.623 31.823 -0.012 0.000 1.003 546 V HN 0.738 nan 8.190 nan 0.000 0.425 547 N N 2.174 120.776 118.700 -0.164 0.000 2.530 547 N HA 0.671 5.409 4.740 -0.002 0.000 0.277 547 N C -0.748 174.695 175.510 -0.111 0.000 1.168 547 N CA -0.171 52.787 53.050 -0.153 0.000 0.979 547 N CB 2.047 40.461 38.487 -0.122 0.000 1.141 547 N HN 0.698 nan 8.380 nan 0.000 0.459 548 V N 0.921 120.802 119.914 -0.056 0.000 2.709 548 V HA 0.135 4.253 4.120 -0.002 0.000 0.308 548 V C 0.083 176.259 176.094 0.137 0.000 1.062 548 V CA -1.072 61.276 62.300 0.081 0.000 0.901 548 V CB 2.275 34.147 31.823 0.082 0.000 1.003 548 V HN 0.589 nan 8.190 nan 0.000 0.425 549 D N 2.521 122.974 120.400 0.088 0.000 2.488 549 D HA -0.027 4.611 4.640 -0.002 0.000 0.238 549 D C 1.380 177.664 176.300 -0.025 0.000 1.138 549 D CA 0.677 54.608 54.000 -0.115 0.000 0.873 549 D CB 1.536 42.055 40.800 -0.467 0.000 1.183 549 D HN 0.746 nan 8.370 nan 0.000 0.458 550 S N 1.598 117.244 115.700 -0.089 0.000 2.469 550 S HA -0.182 4.286 4.470 -0.002 0.000 0.238 550 S C 1.724 176.395 174.600 0.119 0.000 0.998 550 S CA 1.107 59.239 58.200 -0.113 0.000 0.957 550 S CB -0.191 62.891 63.200 -0.197 0.000 0.764 550 S HN 0.457 nan 8.310 nan 0.000 0.514 551 S N 0.010 115.726 115.700 0.027 0.000 2.558 551 S HA 0.152 4.621 4.470 -0.002 0.000 0.217 551 S C 0.362 175.100 174.600 0.229 0.000 0.975 551 S CA -0.657 57.598 58.200 0.092 0.000 0.912 551 S CB -0.659 62.556 63.200 0.025 0.000 0.776 551 S HN 0.746 nan 8.310 nan 0.000 0.526 552 H N 0.869 120.112 119.070 0.289 0.000 2.488 552 H HA 0.427 4.982 4.556 -0.002 0.000 0.347 552 H C 0.879 176.248 175.328 0.067 0.000 1.174 552 H CA -0.051 56.113 56.048 0.194 0.000 1.307 552 H CB 1.405 31.329 29.762 0.270 0.000 1.517 552 H HN 0.373 nan 8.280 nan 0.000 0.554 553 T N -1.771 112.606 114.554 -0.294 0.000 3.144 553 T HA 0.249 4.598 4.350 -0.002 0.000 0.290 553 T C 0.213 173.951 174.700 -1.603 0.000 0.966 553 T CA -0.357 61.023 62.100 -1.201 0.000 0.907 553 T CB 0.438 68.899 68.868 -0.679 0.000 1.152 553 T HN 0.535 nan 8.240 nan 0.000 0.532 554 E N 0.149 119.805 120.200 -0.907 0.000 2.367 554 E HA 0.634 4.983 4.350 -0.002 0.000 0.273 554 E C -2.234 174.376 176.600 0.018 0.000 0.903 554 E CA -1.038 55.062 56.400 -0.501 0.000 0.764 554 E CB 2.894 32.410 29.700 -0.307 0.000 1.252 554 E HN 0.282 nan 8.360 nan 0.000 0.446 555 Y N -0.009 120.317 120.300 0.043 0.000 2.474 555 Y HA 0.204 4.752 4.550 -0.003 0.000 0.326 555 Y C -1.434 174.474 175.900 0.014 0.000 1.160 555 Y CA -0.386 57.782 58.100 0.112 0.000 1.056 555 Y CB 2.001 40.639 38.460 0.295 0.000 1.330 555 Y HN 0.371 nan 8.280 nan 0.000 0.447 556 T N 6.853 121.120 114.554 -0.478 0.000 2.743 556 T HA 0.455 4.804 4.350 -0.002 0.000 0.292 556 T C -0.308 174.216 174.700 -0.293 0.000 0.972 556 T CA -0.491 61.421 62.100 -0.314 0.000 0.967 556 T CB 0.168 68.861 68.868 -0.292 0.000 0.926 556 T HN 0.447 nan 8.240 nan 0.000 0.459 557 L N 3.771 124.934 121.223 -0.101 0.000 2.416 557 L HA 0.408 4.747 4.340 -0.002 0.000 0.272 557 L C 0.937 177.728 176.870 -0.133 0.000 1.161 557 L CA -0.215 54.555 54.840 -0.116 0.000 0.845 557 L CB 0.499 42.365 42.059 -0.322 0.000 1.119 557 L HN 0.721 nan 8.230 nan 0.000 0.464 558 S N -0.090 115.571 115.700 -0.064 0.000 2.745 558 S HA 0.532 5.001 4.470 -0.002 0.000 0.306 558 S C 0.197 174.817 174.600 0.033 0.000 1.137 558 S CA -0.538 57.644 58.200 -0.030 0.000 0.900 558 S CB 1.820 65.003 63.200 -0.027 0.000 1.176 558 S HN 0.562 nan 8.310 nan 0.000 0.520 559 S N -0.256 115.472 115.700 0.046 0.000 3.635 559 S HA -0.114 4.355 4.470 -0.002 0.000 0.328 559 S C 0.060 174.735 174.600 0.125 0.000 1.135 559 S CA 0.509 58.760 58.200 0.086 0.000 0.942 559 S CB -2.063 61.201 63.200 0.107 0.000 0.930 559 S HN 0.617 nan 8.310 nan 0.000 0.512 560 L N 1.170 122.449 121.223 0.093 0.000 2.436 560 L HA 0.306 4.645 4.340 -0.002 0.000 0.265 560 L C 1.058 178.058 176.870 0.217 0.000 1.168 560 L CA -0.198 54.732 54.840 0.151 0.000 0.815 560 L CB 0.456 42.506 42.059 -0.015 0.000 1.109 560 L HN 0.090 nan 8.230 nan 0.000 0.462 561 T N 0.922 115.679 114.554 0.339 0.000 2.869 561 T HA 0.200 4.548 4.350 -0.002 0.000 0.295 561 T C 0.354 175.191 174.700 0.229 0.000 0.987 561 T CA -0.614 61.623 62.100 0.228 0.000 1.109 561 T CB 1.129 70.099 68.868 0.170 0.000 0.932 561 T HN 0.768 nan 8.240 nan 0.000 0.518 562 S N 2.010 117.797 115.700 0.145 0.000 2.593 562 S HA 0.256 4.724 4.470 -0.002 0.000 0.269 562 S C 0.374 175.036 174.600 0.104 0.000 1.334 562 S CA -0.503 57.772 58.200 0.126 0.000 1.015 562 S CB 0.234 63.485 63.200 0.085 0.000 0.912 562 S HN 0.821 nan 8.310 nan 0.000 0.541 563 D N -0.492 119.966 120.400 0.097 0.000 2.772 563 D HA -0.145 4.494 4.640 -0.002 0.000 0.233 563 D C -0.711 175.613 176.300 0.041 0.000 1.143 563 D CA 1.414 55.452 54.000 0.063 0.000 0.700 563 D CB -1.583 39.242 40.800 0.041 0.000 1.076 563 D HN 0.698 nan 8.370 nan 0.000 0.430 564 T N 0.365 114.956 114.554 0.062 0.000 2.861 564 T HA 0.455 4.803 4.350 -0.002 0.000 0.287 564 T C -0.040 174.600 174.700 -0.100 0.000 1.003 564 T CA -0.732 61.339 62.100 -0.048 0.000 0.977 564 T CB 1.816 70.619 68.868 -0.109 0.000 0.996 564 T HN 0.205 nan 8.240 nan 0.000 0.448 565 L N 4.006 125.107 121.223 -0.204 0.000 2.315 565 L HA 0.439 4.778 4.340 -0.002 0.000 0.283 565 L C -1.110 175.506 176.870 -0.424 0.000 1.089 565 L CA -0.271 54.437 54.840 -0.220 0.000 0.833 565 L CB 0.039 42.002 42.059 -0.160 0.000 1.170 565 L HN 0.671 nan 8.230 nan 0.000 0.442 572 A N 0.595 123.346 122.820 -0.115 0.000 2.340 572 A HA 0.867 5.186 4.320 -0.002 0.000 0.331 572 A C -1.405 175.974 177.584 -0.341 0.000 1.140 572 A CA -0.369 51.647 52.037 -0.034 0.000 0.801 572 A CB 0.683 19.746 19.000 0.105 0.000 1.234 572 A HN 1.144 nan 8.150 nan 0.000 0.469 573 Y N 0.382 120.639 120.300 -0.070 0.000 2.409 573 Y HA 0.550 5.099 4.550 -0.003 0.000 0.343 573 Y C 1.037 176.893 175.900 -0.074 0.000 0.973 573 Y CA -0.250 57.817 58.100 -0.055 0.000 1.064 573 Y CB 2.396 40.826 38.460 -0.050 0.000 1.207 573 Y HN 0.842 nan 8.280 nan 0.000 0.452 574 T N -2.956 111.634 114.554 0.060 0.000 2.889 574 T HA 0.226 4.574 4.350 -0.002 0.000 0.278 574 T C 0.629 175.358 174.700 0.049 0.000 0.995 574 T CA -0.700 61.410 62.100 0.017 0.000 0.966 574 T CB 0.990 69.810 68.868 -0.079 0.000 1.237 574 T HN 0.501 nan 8.240 nan 0.000 0.591 575 D N 0.303 120.718 120.400 0.026 0.000 2.228 575 D HA -0.085 4.554 4.640 -0.002 0.000 0.203 575 D C 1.562 177.879 176.300 0.029 0.000 0.988 575 D CA 1.035 55.054 54.000 0.032 0.000 0.864 575 D CB 0.082 40.903 40.800 0.035 0.000 0.928 575 D HN 0.561 nan 8.370 nan 0.000 0.469 576 E N -0.192 120.015 120.200 0.012 0.000 2.474 576 E HA 0.306 4.655 4.350 -0.002 0.000 0.195 576 E C 1.174 177.792 176.600 0.030 0.000 1.039 576 E CA 0.097 56.503 56.400 0.011 0.000 0.881 576 E CB 1.122 30.812 29.700 -0.016 0.000 0.970 576 E HN 0.231 nan 8.360 nan 0.000 0.486 577 G N -0.539 108.300 108.800 0.065 0.000 2.361 577 G HA2 0.269 4.228 3.960 -0.002 0.000 0.331 577 G HA3 0.269 4.228 3.960 -0.002 0.000 0.331 577 G C -0.498 174.429 174.900 0.045 0.000 1.324 577 G CA -0.570 44.588 45.100 0.098 0.000 0.984 577 G HN 0.232 nan 8.290 nan 0.000 0.586 578 G N -0.974 107.785 108.800 -0.069 0.000 2.568 578 G HA2 0.792 4.750 3.960 -0.002 0.000 0.313 578 G HA3 0.792 4.750 3.960 -0.002 0.000 0.313 578 G C -1.132 173.574 174.900 -0.323 0.000 1.227 578 G CA -0.467 44.318 45.100 -0.525 0.000 0.979 578 G HN 0.846 nan 8.290 nan 0.000 0.486 579 K N 0.447 120.638 120.400 -0.349 0.000 2.535 579 K HA 0.376 4.695 4.320 -0.002 0.000 0.250 579 K C -1.312 175.201 176.600 -0.145 0.000 0.948 579 K CA -0.662 55.517 56.287 -0.179 0.000 0.796 579 K CB 1.511 33.944 32.500 -0.112 0.000 1.216 579 K HN 0.339 nan 8.250 nan 0.000 0.432 580 D N 2.151 122.497 120.400 -0.091 0.000 2.389 580 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 580 D C 0.486 176.774 176.300 -0.021 0.000 1.128 580 D CA 0.276 54.252 54.000 -0.040 0.000 0.884 580 D CB 1.315 42.083 40.800 -0.055 0.000 1.194 580 D HN 0.671 nan 8.370 nan 0.000 0.441 581 G N 1.347 110.148 108.800 0.000 0.000 2.525 581 G HA2 0.471 4.430 3.960 -0.002 0.000 0.287 581 G HA3 0.471 4.430 3.960 -0.002 0.000 0.287 581 G C -2.411 172.508 174.900 0.032 0.000 1.350 581 G CA -0.906 44.200 45.100 0.009 0.000 1.039 581 G HN 0.276 nan 8.290 nan 0.000 0.513 582 P HA 0.197 nan 4.420 nan 0.000 0.271 582 P C -0.228 177.140 177.300 0.113 0.000 1.218 582 P CA -0.183 62.960 63.100 0.072 0.000 0.780 582 P CB 0.810 32.560 31.700 0.084 0.000 0.901 583 E N 0.958 121.224 120.200 0.111 0.000 2.373 583 E HA 0.270 4.619 4.350 -0.002 0.000 0.267 583 E C -0.860 175.875 176.600 0.226 0.000 1.032 583 E CA 0.038 56.528 56.400 0.150 0.000 0.889 583 E CB 0.366 30.121 29.700 0.092 0.000 0.984 583 E HN 0.347 nan 8.360 nan 0.000 0.425 584 F N 0.933 120.944 119.950 0.101 0.000 2.593 584 F HA 0.438 4.964 4.527 -0.001 0.000 0.320 584 F C -0.510 175.378 175.800 0.146 0.000 1.060 584 F CA -0.405 57.670 58.000 0.125 0.000 0.940 584 F CB 2.278 41.370 39.000 0.152 0.000 1.268 584 F HN 0.274 nan 8.300 nan 0.000 0.475 585 T N 4.199 118.363 114.554 -0.651 0.000 2.909 585 T HA 0.750 5.099 4.350 -0.002 0.000 0.299 585 T C -1.629 172.882 174.700 -0.315 0.000 1.073 585 T CA -0.338 61.564 62.100 -0.330 0.000 0.999 585 T CB 0.871 69.600 68.868 -0.231 0.000 1.098 585 T HN 0.596 nan 8.240 nan 0.000 0.477 586 F N -0.084 119.830 119.950 -0.059 0.000 2.645 586 F HA 0.777 5.303 4.527 -0.001 0.000 0.310 586 F C -0.920 174.950 175.800 0.115 0.000 1.102 586 F CA -0.931 57.085 58.000 0.026 0.000 0.952 586 F CB 1.322 40.418 39.000 0.160 0.000 1.326 586 F HN 0.386 nan 8.300 nan 0.000 0.456 587 T N 1.180 115.881 114.554 0.244 0.000 2.792 587 T HA 0.480 4.829 4.350 -0.002 0.000 0.280 587 T C -0.348 174.529 174.700 0.294 0.000 0.990 587 T CA -0.645 61.558 62.100 0.172 0.000 0.960 587 T CB 1.256 70.172 68.868 0.080 0.000 0.939 587 T HN 0.895 nan 8.240 nan 0.000 0.439 588 T N 2.966 117.712 114.554 0.319 0.000 2.919 588 T HA 0.369 4.717 4.350 -0.002 0.000 0.302 588 T C -2.325 172.473 174.700 0.164 0.000 1.031 588 T CA -1.513 60.754 62.100 0.278 0.000 1.127 588 T CB 0.305 69.352 68.868 0.299 0.000 0.952 588 T HN 0.249 nan 8.240 nan 0.000 0.540 589 P HA 0.218 nan 4.420 nan 0.000 0.273 589 P C -0.203 177.141 177.300 0.074 0.000 1.250 589 P CA -0.606 62.545 63.100 0.084 0.000 0.793 589 P CB 0.847 32.587 31.700 0.066 0.000 1.011 590 K N 0.000 120.433 120.400 0.055 0.000 2.780 590 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 590 K CA 0.000 56.315 56.287 0.046 0.000 0.838 590 K CB 0.000 32.521 32.500 0.035 0.000 1.064 590 K HN 0.000 nan 8.250 nan 0.000 0.543