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 3hih_1_B DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAGANIXXR XXXXXARLPY LRTWFRTRSA DATA SEQUENCE IILHLSNGSV QINFFQDHTK LILCPLMAAV TYIDEKRDFR TYRLSLLEEY DATA SEQUENCE GCCKELASRL RYARTMVDKL LSS 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.278 176.300 -0.036 0.000 2.045 371 D CA 0.000 54.013 54.000 0.021 0.000 0.868 371 D CB 0.000 40.883 40.800 0.139 0.000 0.688 372 C N 2.613 121.831 119.300 -0.136 0.000 2.429 372 C HA -0.093 4.366 4.460 -0.001 0.000 0.277 372 C C 2.063 177.004 174.990 -0.082 0.000 1.262 372 C CA 1.262 60.189 59.018 -0.153 0.000 1.733 372 C CB -0.891 26.695 27.740 -0.256 0.000 2.010 372 C HN 0.655 nan 8.230 nan 0.000 0.483 373 H N 0.674 119.766 119.070 0.037 0.000 2.421 373 H HA -0.033 4.522 4.556 -0.001 0.000 0.298 373 H C 2.301 177.640 175.328 0.018 0.000 1.087 373 H CA 1.406 57.477 56.048 0.037 0.000 1.330 373 H CB -0.592 29.206 29.762 0.060 0.000 1.388 373 H HN 0.603 nan 8.280 nan 0.000 0.526 374 L N 0.698 121.987 121.223 0.111 0.000 2.046 374 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 374 L C 2.614 179.487 176.870 0.005 0.000 1.077 374 L CA 1.525 56.371 54.840 0.010 0.000 0.747 374 L CB -0.368 41.664 42.059 -0.046 0.000 0.896 374 L HN 0.310 nan 8.230 nan 0.000 0.432 375 S N -1.456 114.251 115.700 0.012 0.000 2.406 375 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 375 S C 1.527 176.138 174.600 0.019 0.000 1.020 375 S CA 0.905 59.106 58.200 0.002 0.000 0.965 375 S CB -0.337 62.859 63.200 -0.006 0.000 0.798 375 S HN 0.327 nan 8.310 nan 0.000 0.488 376 D N 1.671 122.098 120.400 0.045 0.000 2.097 376 D HA -0.078 4.561 4.640 -0.001 0.000 0.195 376 D C 1.850 178.177 176.300 0.046 0.000 0.989 376 D CA 1.291 55.326 54.000 0.058 0.000 0.827 376 D CB -0.433 40.429 40.800 0.103 0.000 0.966 376 D HN 0.400 nan 8.370 nan 0.000 0.456 377 M N -0.065 119.561 119.600 0.043 0.000 2.149 377 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 377 M C 1.995 178.305 176.300 0.016 0.000 1.064 377 M CA 1.020 56.334 55.300 0.022 0.000 1.102 377 M CB 0.023 32.625 32.600 0.004 0.000 1.369 377 M HN 0.038 nan 8.290 nan 0.000 0.408 378 L N 0.481 121.710 121.223 0.010 0.000 2.046 378 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 378 L C 2.404 179.300 176.870 0.044 0.000 1.077 378 L CA 1.955 56.801 54.840 0.011 0.000 0.747 378 L CB -0.737 41.316 42.059 -0.010 0.000 0.896 378 L HN 0.358 nan 8.230 nan 0.000 0.432 379 Q N -0.505 119.320 119.800 0.042 0.000 2.079 379 Q HA -0.221 4.118 4.340 -0.001 0.000 0.200 379 Q C 2.227 178.271 176.000 0.073 0.000 0.974 379 Q CA 1.889 57.733 55.803 0.068 0.000 0.840 379 Q CB -0.227 28.539 28.738 0.046 0.000 0.898 379 Q HN 0.646 nan 8.270 nan 0.000 0.430 380 Q N -0.498 119.329 119.800 0.044 0.000 2.084 380 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 380 Q C 2.152 178.161 176.000 0.015 0.000 0.978 380 Q CA 1.596 57.415 55.803 0.026 0.000 0.844 380 Q CB -0.160 28.591 28.738 0.022 0.000 0.898 380 Q HN 0.368 nan 8.270 nan 0.000 0.426 381 L N -0.577 120.660 121.223 0.024 0.000 2.027 381 L HA -0.222 4.117 4.340 -0.001 0.000 0.206 381 L C 2.516 179.394 176.870 0.014 0.000 1.074 381 L CA 1.449 56.296 54.840 0.012 0.000 0.745 381 L CB -0.503 41.566 42.059 0.017 0.000 0.898 381 L HN 0.341 nan 8.230 nan 0.000 0.433 382 H N -0.237 118.820 119.070 -0.022 0.000 2.352 382 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 382 H C 2.382 177.695 175.328 -0.024 0.000 1.097 382 H CA 1.932 57.967 56.048 -0.023 0.000 1.311 382 H CB -0.008 29.741 29.762 -0.022 0.000 1.377 382 H HN 0.131 nan 8.280 nan 0.000 0.504 383 S N -0.439 115.174 115.700 -0.145 0.000 2.370 383 S HA -0.188 4.281 4.470 -0.001 0.000 0.226 383 S C 2.411 176.902 174.600 -0.181 0.000 1.033 383 S CA 1.597 59.696 58.200 -0.169 0.000 1.011 383 S CB -0.534 62.637 63.200 -0.049 0.000 0.852 383 S HN 0.514 nan 8.310 nan 0.000 0.457 384 V N 1.378 121.215 119.914 -0.128 0.000 2.307 384 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 384 V C 1.877 177.885 176.094 -0.143 0.000 1.045 384 V CA 1.692 63.922 62.300 -0.116 0.000 1.024 384 V CB -1.054 30.717 31.823 -0.087 0.000 0.651 384 V HN 0.271 nan 8.190 nan 0.000 0.449 385 N N 1.836 120.443 118.700 -0.156 0.000 2.120 385 N HA -0.042 4.698 4.740 -0.001 0.000 0.188 385 N C 1.850 177.253 175.510 -0.179 0.000 1.024 385 N CA 2.023 54.989 53.050 -0.139 0.000 0.852 385 N CB -0.706 37.726 38.487 -0.091 0.000 1.003 385 N HN 0.640 nan 8.380 nan 0.000 0.424 386 A N 0.379 123.008 122.820 -0.319 0.000 2.168 386 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 386 A C 2.132 179.616 177.584 -0.168 0.000 1.152 386 A CA 1.375 53.242 52.037 -0.283 0.000 0.716 386 A CB -0.491 18.225 19.000 -0.472 0.000 0.794 386 A HN 0.397 nan 8.150 nan 0.000 0.465 387 S N -0.742 114.865 115.700 -0.156 0.000 2.603 387 S HA 0.031 4.500 4.470 -0.001 0.000 0.220 387 S C 0.383 174.928 174.600 -0.091 0.000 0.967 387 S CA 0.324 58.457 58.200 -0.112 0.000 0.920 387 S CB -0.227 62.907 63.200 -0.110 0.000 0.773 387 S HN 0.343 nan 8.310 nan 0.000 0.529 388 K N 1.329 121.676 120.400 -0.090 0.000 3.730 388 K HA -0.097 4.222 4.320 -0.001 0.000 0.276 388 K C -1.966 174.590 176.600 -0.073 0.000 0.904 388 K CA 0.747 56.991 56.287 -0.073 0.000 0.741 388 K CB -1.899 30.567 32.500 -0.057 0.000 1.542 388 K HN 0.420 nan 8.250 nan 0.000 0.446 389 P HA -0.119 nan 4.420 nan 0.000 0.223 389 P C 1.047 178.300 177.300 -0.079 0.000 1.151 389 P CA 1.285 64.333 63.100 -0.087 0.000 0.787 389 P CB 0.141 31.776 31.700 -0.108 0.000 0.788 390 S N -1.252 114.401 115.700 -0.079 0.000 2.603 390 S HA 0.057 4.527 4.470 -0.001 0.000 0.220 390 S C 1.361 175.930 174.600 -0.051 0.000 0.967 390 S CA 0.145 58.303 58.200 -0.070 0.000 0.920 390 S CB -0.613 62.541 63.200 -0.076 0.000 0.773 390 S HN 0.004 nan 8.310 nan 0.000 0.529 391 E N 1.003 121.174 120.200 -0.048 0.000 2.474 391 E HA 0.217 4.566 4.350 -0.001 0.000 0.195 391 E C -0.084 176.497 176.600 -0.032 0.000 1.039 391 E CA -0.069 56.309 56.400 -0.037 0.000 0.881 391 E CB 0.079 29.757 29.700 -0.037 0.000 0.970 391 E HN 0.319 nan 8.360 nan 0.000 0.486 392 R N 0.363 120.844 120.500 -0.032 0.000 2.679 392 R HA 0.086 4.425 4.340 -0.001 0.000 0.268 392 R C 1.542 177.833 176.300 -0.015 0.000 1.044 392 R CA 0.206 56.293 56.100 -0.022 0.000 1.105 392 R CB -0.303 29.988 30.300 -0.015 0.000 0.989 392 R HN 0.126 nan 8.270 nan 0.000 0.447 393 G N 1.624 110.418 108.800 -0.010 0.000 2.459 393 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 393 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 393 G C -0.036 174.863 174.900 -0.002 0.000 1.183 393 G CA 0.546 45.642 45.100 -0.006 0.000 0.776 393 G HN 0.373 nan 8.290 nan 0.000 0.552 394 L N 0.930 122.156 121.223 0.004 0.000 2.343 394 L HA 0.592 4.931 4.340 -0.001 0.000 0.278 394 L C -0.385 176.494 176.870 0.015 0.000 0.996 394 L CA -0.791 54.054 54.840 0.008 0.000 0.831 394 L CB 2.114 44.181 42.059 0.014 0.000 1.232 394 L HN -0.082 nan 8.230 nan 0.000 0.413 395 V N 6.271 126.188 119.914 0.006 0.000 2.555 395 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 395 V C 0.546 176.649 176.094 0.016 0.000 1.044 395 V CA -0.094 62.209 62.300 0.006 0.000 1.026 395 V CB 0.918 32.730 31.823 -0.017 0.000 0.981 395 V HN 0.710 nan 8.190 nan 0.000 0.480 396 R N 3.513 124.038 120.500 0.041 0.000 2.782 396 R HA 0.155 4.494 4.340 -0.001 0.000 0.293 396 R C 1.280 177.580 176.300 -0.000 0.000 1.333 396 R CA -0.191 55.918 56.100 0.015 0.000 1.479 396 R CB 0.542 30.853 30.300 0.019 0.000 1.306 396 R HN 0.872 nan 8.270 nan 0.000 0.654 397 Q N 1.090 120.893 119.800 0.003 0.000 2.291 397 Q HA -0.176 4.163 4.340 -0.001 0.000 0.205 397 Q C 1.247 177.312 176.000 0.108 0.000 0.970 397 Q CA 1.399 57.199 55.803 -0.005 0.000 0.876 397 Q CB 0.131 28.780 28.738 -0.149 0.000 0.935 397 Q HN 0.365 nan 8.270 nan 0.000 0.455 398 E N 1.671 121.914 120.200 0.071 0.000 2.171 398 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 398 E C 1.299 177.880 176.600 -0.031 0.000 0.997 398 E CA 1.285 57.722 56.400 0.061 0.000 0.810 398 E CB -0.307 29.398 29.700 0.008 0.000 0.738 398 E HN 0.527 nan 8.360 nan 0.000 0.467 399 E N 0.795 120.874 120.200 -0.202 0.000 2.338 399 E HA -0.008 4.341 4.350 -0.001 0.000 0.197 399 E C 1.704 178.152 176.600 -0.253 0.000 1.007 399 E CA 1.000 57.126 56.400 -0.457 0.000 0.849 399 E CB -0.063 28.899 29.700 -1.230 0.000 0.774 399 E HN 0.465 nan 8.360 nan 0.000 0.506 400 A N 1.033 123.874 122.820 0.036 0.000 2.238 400 A HA 0.002 4.322 4.320 -0.001 0.000 0.210 400 A C 0.755 178.493 177.584 0.257 0.000 1.179 400 A CA -0.129 52.059 52.037 0.252 0.000 0.827 400 A CB -0.031 19.154 19.000 0.308 0.000 0.856 400 A HN 0.066 nan 8.150 nan 0.000 0.488 401 E N 0.926 121.221 120.200 0.159 0.000 2.384 401 E HA 0.214 4.563 4.350 -0.001 0.000 0.266 401 E C -1.078 175.514 176.600 -0.013 0.000 1.012 401 E CA 0.081 56.469 56.400 -0.021 0.000 0.901 401 E CB 0.530 30.169 29.700 -0.100 0.000 0.967 401 E HN 0.222 nan 8.360 nan 0.000 0.435 402 D N 3.397 123.772 120.400 -0.041 0.000 2.479 402 D HA 0.191 4.830 4.640 -0.001 0.000 0.246 402 D C -2.246 174.041 176.300 -0.022 0.000 1.336 402 D CA -2.248 51.746 54.000 -0.011 0.000 0.967 402 D CB 1.629 42.442 40.800 0.021 0.000 1.275 402 D HN 0.018 nan 8.370 nan 0.000 0.577 403 P HA 0.008 nan 4.420 nan 0.000 0.220 403 P C 1.038 178.342 177.300 0.007 0.000 1.148 403 P CA 0.688 63.784 63.100 -0.007 0.000 0.803 403 P CB 0.302 31.999 31.700 -0.006 0.000 0.782 404 A N -1.391 121.434 122.820 0.009 0.000 2.172 404 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 404 A C 1.970 179.566 177.584 0.021 0.000 1.154 404 A CA 1.203 53.249 52.037 0.016 0.000 0.701 404 A CB -1.570 17.440 19.000 0.017 0.000 0.789 404 A HN 0.249 nan 8.150 nan 0.000 0.465 405 C N -0.671 118.640 119.300 0.017 0.000 2.799 405 C HA 0.346 4.806 4.460 -0.001 0.000 0.267 405 C C 0.969 175.977 174.990 0.030 0.000 1.257 405 C CA -0.915 58.115 59.018 0.020 0.000 1.702 405 C CB -1.401 26.347 27.740 0.013 0.000 1.934 405 C HN 0.524 nan 8.230 nan 0.000 0.594 406 I N 4.182 124.777 120.570 0.041 0.000 2.826 406 I HA 0.019 4.189 4.170 -0.001 0.000 0.295 406 I C -1.761 174.432 176.117 0.126 0.000 1.213 406 I CA -0.544 60.810 61.300 0.090 0.000 1.436 406 I CB 0.174 38.244 38.000 0.117 0.000 1.348 406 I HN 0.060 nan 8.210 nan 0.000 0.570 407 P HA 0.049 nan 4.420 nan 0.000 0.271 407 P C 0.585 178.041 177.300 0.260 0.000 1.218 407 P CA -0.167 63.075 63.100 0.235 0.000 0.780 407 P CB 0.947 32.848 31.700 0.334 0.000 0.901 408 I N 0.404 121.025 120.570 0.085 0.000 2.480 408 I HA 0.030 4.199 4.170 -0.001 0.000 0.251 408 I C 0.984 176.763 176.117 -0.563 0.000 1.124 408 I CA 1.134 62.267 61.300 -0.278 0.000 1.444 408 I CB -0.868 36.858 38.000 -0.457 0.000 1.098 408 I HN 0.212 nan 8.210 nan 0.000 0.428 409 F N -0.450 119.598 119.950 0.163 0.000 2.565 409 F HA 0.464 4.990 4.527 -0.001 0.000 0.313 409 F C -0.402 175.562 175.800 0.272 0.000 1.091 409 F CA -0.962 57.062 58.000 0.041 0.000 0.915 409 F CB 1.645 40.644 39.000 -0.002 0.000 1.208 409 F HN 0.050 nan 8.300 nan 0.000 0.453 410 W N 0.595 122.052 121.300 0.262 0.000 3.025 410 W HA 0.799 5.458 4.660 -0.001 0.000 0.343 410 W C -2.447 174.173 176.519 0.167 0.000 1.246 410 W CA -1.461 55.993 57.345 0.181 0.000 1.178 410 W CB 0.319 29.888 29.460 0.180 0.000 1.463 410 W HN 0.283 nan 8.180 nan 0.000 0.578 411 V N 3.046 123.167 119.914 0.345 0.000 2.432 411 V HA 0.174 4.293 4.120 -0.001 0.000 0.271 411 V C 0.901 177.217 176.094 0.369 0.000 1.046 411 V CA 0.518 62.962 62.300 0.240 0.000 0.945 411 V CB 0.823 32.732 31.823 0.143 0.000 0.992 411 V HN 0.769 nan 8.190 nan 0.000 0.471 412 S N 3.678 119.523 115.700 0.242 0.000 2.492 412 S HA 0.300 4.769 4.470 -0.001 0.000 0.218 412 S C 0.440 175.183 174.600 0.238 0.000 1.016 412 S CA -0.153 58.210 58.200 0.271 0.000 0.916 412 S CB 0.253 63.527 63.200 0.123 0.000 0.791 412 S HN 0.680 nan 8.310 nan 0.000 0.513 413 K N 0.679 121.216 120.400 0.229 0.000 2.551 413 K HA 0.481 4.801 4.320 -0.001 0.000 0.269 413 K C -1.770 174.994 176.600 0.274 0.000 0.949 413 K CA -0.788 55.596 56.287 0.162 0.000 0.849 413 K CB 2.187 34.724 32.500 0.060 0.000 1.411 413 K HN 0.465 nan 8.250 nan 0.000 0.432 414 W N -0.153 121.211 121.300 0.107 0.000 3.118 414 W HA 0.679 5.339 4.660 -0.001 0.000 0.328 414 W C -1.889 174.681 176.519 0.085 0.000 1.239 414 W CA -0.934 56.450 57.345 0.065 0.000 1.176 414 W CB 0.384 29.847 29.460 0.004 0.000 1.433 414 W HN 0.200 nan 8.180 nan 0.000 0.562 415 V N 2.272 122.350 119.914 0.274 0.000 2.524 415 V HA 0.111 4.231 4.120 -0.001 0.000 0.297 415 V C -0.858 175.426 176.094 0.317 0.000 1.035 415 V CA -0.271 62.162 62.300 0.221 0.000 0.867 415 V CB 1.513 33.554 31.823 0.363 0.000 1.004 415 V HN 0.534 nan 8.190 nan 0.000 0.426 416 D N 3.407 124.016 120.400 0.348 0.000 2.411 416 D HA 0.180 4.819 4.640 -0.001 0.000 0.225 416 D C -0.591 175.918 176.300 0.348 0.000 1.156 416 D CA -0.059 54.113 54.000 0.288 0.000 0.874 416 D CB 0.771 41.787 40.800 0.361 0.000 1.034 416 D HN 0.478 nan 8.370 nan 0.000 0.502 417 Y N 2.475 122.966 120.300 0.319 0.000 2.699 417 Y HA 0.129 4.678 4.550 -0.001 0.000 0.282 417 Y C 1.590 177.682 175.900 0.320 0.000 1.058 417 Y CA -0.668 57.641 58.100 0.347 0.000 1.194 417 Y CB -0.244 38.533 38.460 0.530 0.000 1.193 417 Y HN 0.371 nan 8.280 nan 0.000 0.562 418 S N -2.818 113.181 115.700 0.500 0.000 2.481 418 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 418 S C 1.573 176.353 174.600 0.300 0.000 0.996 418 S CA 1.183 59.649 58.200 0.443 0.000 0.942 418 S CB -0.358 63.204 63.200 0.604 0.000 0.768 418 S HN 0.366 nan 8.310 nan 0.000 0.520 419 D N 1.069 121.638 120.400 0.281 0.000 2.218 419 D HA 0.031 4.670 4.640 -0.001 0.000 0.204 419 D C 1.779 178.110 176.300 0.051 0.000 0.976 419 D CA 1.478 55.577 54.000 0.165 0.000 0.853 419 D CB -0.117 40.782 40.800 0.165 0.000 0.939 419 D HN 0.739 nan 8.370 nan 0.000 0.481 420 K N -2.800 117.579 120.400 -0.034 0.000 2.665 420 K HA 0.127 4.447 4.320 -0.001 0.000 0.197 420 K C 0.822 177.094 176.600 -0.546 0.000 1.463 420 K CA -0.049 55.981 56.287 -0.429 0.000 1.107 420 K CB 0.721 32.763 32.500 -0.764 0.000 1.584 420 K HN 0.192 nan 8.250 nan 0.000 0.558 421 Y N -0.815 119.469 120.300 -0.027 0.000 2.673 421 Y HA 0.432 4.981 4.550 -0.001 0.000 0.278 421 Y C 0.950 177.038 175.900 0.314 0.000 1.127 421 Y CA 0.409 58.573 58.100 0.106 0.000 1.261 421 Y CB 1.401 39.831 38.460 -0.049 0.000 1.412 421 Y HN 0.204 nan 8.280 nan 0.000 0.496 422 G N -0.167 108.920 108.800 0.477 0.000 2.350 422 G HA2 0.241 4.200 3.960 -0.001 0.000 0.276 422 G HA3 0.241 4.200 3.960 -0.001 0.000 0.276 422 G C -2.292 172.748 174.900 0.234 0.000 1.313 422 G CA -0.873 44.431 45.100 0.341 0.000 0.903 422 G HN 0.059 nan 8.290 nan 0.000 0.490 423 L N 1.367 122.549 121.223 -0.067 0.000 2.316 423 L HA 0.758 5.097 4.340 -0.001 0.000 0.280 423 L C 0.669 177.209 176.870 -0.550 0.000 1.006 423 L CA 0.129 54.765 54.840 -0.340 0.000 0.836 423 L CB 1.134 42.725 42.059 -0.781 0.000 1.221 423 L HN 1.102 nan 8.230 nan 0.000 0.418 424 G N 3.355 111.607 108.800 -0.914 0.000 2.412 424 G HA2 0.543 4.502 3.960 -0.001 0.000 0.318 424 G HA3 0.543 4.502 3.960 -0.001 0.000 0.318 424 G C -1.621 173.108 174.900 -0.285 0.000 1.146 424 G CA -0.288 44.162 45.100 -1.084 0.000 0.882 424 G HN 0.693 nan 8.290 nan 0.000 0.501 425 Y N -1.758 118.381 120.300 -0.270 0.000 2.638 425 Y HA 0.696 5.245 4.550 -0.001 0.000 0.335 425 Y C -0.821 175.043 175.900 -0.060 0.000 1.155 425 Y CA -1.458 56.594 58.100 -0.081 0.000 1.046 425 Y CB 1.562 39.988 38.460 -0.057 0.000 1.303 425 Y HN 0.560 nan 8.280 nan 0.000 0.460 426 Q N 2.595 122.472 119.800 0.129 0.000 2.340 426 Q HA 0.566 4.905 4.340 -0.001 0.000 0.268 426 Q C -1.651 174.432 176.000 0.139 0.000 1.031 426 Q CA -0.758 55.071 55.803 0.044 0.000 0.804 426 Q CB 1.876 30.624 28.738 0.016 0.000 1.286 426 Q HN 0.927 nan 8.270 nan 0.000 0.448 427 L N 1.837 123.109 121.223 0.082 0.000 2.468 427 L HA 0.202 4.541 4.340 -0.001 0.000 0.254 427 L C 1.741 178.534 176.870 -0.127 0.000 1.171 427 L CA -0.704 54.152 54.840 0.027 0.000 0.809 427 L CB 0.640 42.738 42.059 0.066 0.000 1.155 427 L HN 0.953 nan 8.230 nan 0.000 0.473 428 C N -2.180 116.887 119.300 -0.388 0.000 2.443 428 C HA -0.061 4.398 4.460 -0.001 0.000 0.290 428 C C 1.446 176.228 174.990 -0.346 0.000 1.476 428 C CA 0.212 58.861 59.018 -0.615 0.000 1.772 428 C CB -1.526 25.191 27.740 -1.705 0.000 1.714 428 C HN 0.898 nan 8.230 nan 0.000 0.562 429 D N -0.117 120.181 120.400 -0.169 0.000 2.342 429 D HA 0.006 4.645 4.640 -0.001 0.000 0.221 429 D C 0.569 176.846 176.300 -0.038 0.000 1.101 429 D CA 0.068 54.024 54.000 -0.073 0.000 0.837 429 D CB -0.935 39.889 40.800 0.040 0.000 0.938 429 D HN 0.497 nan 8.370 nan 0.000 0.508 430 N N -0.071 118.595 118.700 -0.057 0.000 2.900 430 N HA -0.210 4.530 4.740 -0.001 0.000 0.240 430 N C 0.313 175.797 175.510 -0.043 0.000 0.953 430 N CA 1.191 54.216 53.050 -0.042 0.000 0.950 430 N CB -1.953 36.515 38.487 -0.031 0.000 1.102 430 N HN 0.588 nan 8.380 nan 0.000 0.593 431 S N -0.244 115.426 115.700 -0.049 0.000 0.000 431 S HA 0.667 5.136 4.470 -0.001 0.000 0.000 431 S C 0.819 175.329 174.600 -0.149 0.000 0.000 431 S CA 0.323 58.457 58.200 -0.111 0.000 0.000 431 S CB 1.381 64.468 63.200 -0.188 0.000 0.000 431 S HN 1.164 nan 8.310 nan 0.000 0.000 432 V N -2.044 nan 119.914 nan 0.000 0.000 432 V HA 0.768 4.887 4.120 -0.001 0.000 0.000 432 V C -0.078 nan 176.094 nan 0.000 0.000 432 V CA -0.643 nan 62.300 nan 0.000 0.000 432 V CB 0.794 32.498 31.823 -0.199 0.000 0.000 432 V HN 1.734 nan 8.190 nan 0.000 0.000 433 G N -1.304 106.947 108.800 -0.916 0.000 0.000 433 G HA2 0.764 4.723 3.960 -0.001 0.000 0.000 433 G HA3 0.764 4.723 3.960 -0.001 0.000 0.000 433 G C -2.044 172.238 174.900 -1.031 0.000 0.000 433 G CA 0.240 44.786 45.100 -0.923 0.000 0.000 433 G HN 1.904 nan 8.290 nan 0.000 0.000 434 V N 0.217 119.772 119.914 -0.599 0.000 2.808 434 V HA 0.610 4.729 4.120 -0.001 0.000 0.308 434 V C -1.040 174.807 176.094 -0.412 0.000 1.099 434 V CA -0.758 61.151 62.300 -0.653 0.000 0.920 434 V CB 1.859 33.073 31.823 -1.014 0.000 1.014 434 V HN 0.870 nan 8.190 nan 0.000 0.425 435 L N 5.052 126.134 121.223 -0.235 0.000 2.272 435 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 435 L C -0.615 176.211 176.870 -0.074 0.000 1.045 435 L CA 0.174 54.986 54.840 -0.046 0.000 0.842 435 L CB 0.105 42.260 42.059 0.160 0.000 1.224 435 L HN 0.442 nan 8.230 nan 0.000 0.430 436 F N 2.920 122.960 119.950 0.148 0.000 2.440 436 F HA 0.211 4.737 4.527 -0.001 0.000 0.323 436 F C 1.769 177.679 175.800 0.182 0.000 1.192 436 F CA -0.013 58.093 58.000 0.177 0.000 1.252 436 F CB 0.253 39.350 39.000 0.161 0.000 1.214 436 F HN 0.486 nan 8.300 nan 0.000 0.578 437 N N 0.973 119.918 118.700 0.409 0.000 2.192 437 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 437 N C 1.189 176.821 175.510 0.203 0.000 1.013 437 N CA 1.426 54.637 53.050 0.269 0.000 0.863 437 N CB -0.550 38.069 38.487 0.219 0.000 0.990 437 N HN 0.613 nan 8.380 nan 0.000 0.430 438 D N -0.810 119.720 120.400 0.216 0.000 2.352 438 D HA 0.057 4.696 4.640 -0.001 0.000 0.232 438 D C -0.026 176.351 176.300 0.129 0.000 1.055 438 D CA 0.237 54.321 54.000 0.140 0.000 0.891 438 D CB -0.086 40.775 40.800 0.102 0.000 0.897 438 D HN -0.077 nan 8.370 nan 0.000 0.529 439 S N -1.642 114.156 115.700 0.162 0.000 2.929 439 S HA -0.192 4.277 4.470 -0.001 0.000 0.271 439 S C 0.626 175.273 174.600 0.079 0.000 1.295 439 S CA 1.124 59.394 58.200 0.117 0.000 1.277 439 S CB -2.427 60.815 63.200 0.070 0.000 1.557 439 S HN 0.859 nan 8.310 nan 0.000 0.666 440 T N -0.117 114.512 114.554 0.124 0.000 2.899 440 T HA 0.728 5.078 4.350 -0.001 0.000 0.284 440 T C -0.116 174.680 174.700 0.161 0.000 1.004 440 T CA -0.653 61.466 62.100 0.032 0.000 1.043 440 T CB 1.215 70.102 68.868 0.032 0.000 1.013 440 T HN 0.370 nan 8.240 nan 0.000 0.518 441 R N 0.214 120.689 120.500 -0.042 0.000 2.740 441 R HA 0.771 5.110 4.340 -0.001 0.000 0.282 441 R C -1.417 174.948 176.300 0.109 0.000 0.969 441 R CA -0.941 55.162 56.100 0.005 0.000 0.918 441 R CB 1.697 31.899 30.300 -0.163 0.000 1.175 441 R HN 0.550 nan 8.270 nan 0.000 0.464 442 L N 2.805 124.122 121.223 0.157 0.000 2.410 442 L HA 0.592 4.931 4.340 -0.001 0.000 0.270 442 L C -1.534 175.335 176.870 -0.001 0.000 0.983 442 L CA -0.383 54.584 54.840 0.210 0.000 0.822 442 L CB 1.813 44.130 42.059 0.430 0.000 1.285 442 L HN 0.597 nan 8.230 nan 0.000 0.409 443 I N 5.330 125.884 120.570 -0.026 0.000 2.406 443 I HA 0.389 4.558 4.170 -0.001 0.000 0.290 443 I C -1.143 174.908 176.117 -0.110 0.000 0.999 443 I CA -0.824 60.384 61.300 -0.153 0.000 1.124 443 I CB 1.981 39.836 38.000 -0.242 0.000 1.289 443 I HN 0.445 nan 8.210 nan 0.000 0.441 444 L N 7.858 128.993 121.223 -0.147 0.000 2.280 444 L HA 0.469 4.808 4.340 -0.001 0.000 0.287 444 L C -0.781 176.025 176.870 -0.108 0.000 1.023 444 L CA -0.068 54.748 54.840 -0.041 0.000 0.819 444 L CB 0.577 42.631 42.059 -0.008 0.000 1.212 444 L HN 0.297 nan 8.230 nan 0.000 0.420 445 Y N 2.723 123.038 120.300 0.025 0.000 2.385 445 Y HA 0.041 4.591 4.550 -0.001 0.000 0.346 445 Y C 1.615 177.527 175.900 0.020 0.000 1.270 445 Y CA 0.292 58.412 58.100 0.033 0.000 1.472 445 Y CB 0.455 38.949 38.460 0.057 0.000 1.354 445 Y HN 0.780 nan 8.280 nan 0.000 0.611 446 N N 0.485 119.293 118.700 0.180 0.000 2.521 446 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 446 N C 0.455 176.018 175.510 0.087 0.000 1.146 446 N CA 0.972 54.078 53.050 0.093 0.000 0.893 446 N CB -0.616 37.904 38.487 0.055 0.000 0.975 446 N HN 0.722 nan 8.380 nan 0.000 0.451 447 D N -0.816 119.652 120.400 0.114 0.000 2.371 447 D HA 0.049 4.688 4.640 -0.001 0.000 0.221 447 D C 1.342 177.679 176.300 0.063 0.000 0.986 447 D CA 0.755 54.798 54.000 0.073 0.000 0.899 447 D CB -0.700 40.136 40.800 0.059 0.000 0.902 447 D HN 0.322 nan 8.370 nan 0.000 0.530 448 G N 0.387 109.232 108.800 0.075 0.000 2.162 448 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 448 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 448 G C 0.655 175.589 174.900 0.058 0.000 0.976 448 G CA 0.629 45.762 45.100 0.054 0.000 0.655 448 G HN 0.539 nan 8.290 nan 0.000 0.533 449 D N -0.811 119.635 120.400 0.076 0.000 2.212 449 D HA 0.196 4.835 4.640 -0.001 0.000 0.311 449 D C 1.078 177.433 176.300 0.090 0.000 1.091 449 D CA 0.846 54.885 54.000 0.066 0.000 0.910 449 D CB 0.175 41.002 40.800 0.046 0.000 1.707 449 D HN 0.251 nan 8.370 nan 0.000 0.522 450 S N 0.726 116.498 115.700 0.120 0.000 2.548 450 S HA 0.509 4.978 4.470 -0.001 0.000 0.277 450 S C -0.031 174.749 174.600 0.299 0.000 1.315 450 S CA -0.274 58.007 58.200 0.136 0.000 1.050 450 S CB 1.020 64.221 63.200 0.001 0.000 0.918 450 S HN 0.182 nan 8.310 nan 0.000 0.497 451 L N 2.370 123.747 121.223 0.257 0.000 2.341 451 L HA 0.582 4.922 4.340 -0.001 0.000 0.267 451 L C -0.136 176.898 176.870 0.273 0.000 1.009 451 L CA -0.597 54.398 54.840 0.259 0.000 0.819 451 L CB 1.786 43.922 42.059 0.128 0.000 1.323 451 L HN 0.535 nan 8.230 nan 0.000 0.425 452 Q N 1.435 121.357 119.800 0.203 0.000 2.310 452 Q HA 0.330 4.669 4.340 -0.001 0.000 0.270 452 Q C -2.016 173.982 176.000 -0.003 0.000 1.025 452 Q CA -0.684 55.082 55.803 -0.062 0.000 0.772 452 Q CB 2.249 30.945 28.738 -0.069 0.000 1.253 452 Q HN 0.525 nan 8.270 nan 0.000 0.450 453 Y N 5.568 125.752 120.300 -0.193 0.000 2.331 453 Y HA 0.419 4.968 4.550 -0.001 0.000 0.338 453 Y C -1.061 174.733 175.900 -0.177 0.000 0.976 453 Y CA -1.065 56.958 58.100 -0.128 0.000 1.137 453 Y CB 0.872 39.287 38.460 -0.076 0.000 1.172 453 Y HN 0.481 nan 8.280 nan 0.000 0.478 454 I N 5.633 125.844 120.570 -0.598 0.000 2.330 454 I HA 0.293 4.462 4.170 -0.001 0.000 0.289 454 I C 0.065 175.736 176.117 -0.743 0.000 1.001 454 I CA -0.822 60.110 61.300 -0.614 0.000 1.193 454 I CB 1.130 38.697 38.000 -0.722 0.000 1.345 454 I HN 0.650 nan 8.210 nan 0.000 0.461 455 E N 4.290 124.160 120.200 -0.550 0.000 2.342 455 E HA 0.260 4.609 4.350 -0.001 0.000 0.257 455 E C 0.041 176.494 176.600 -0.246 0.000 1.150 455 E CA -0.437 55.712 56.400 -0.419 0.000 0.926 455 E CB 0.838 30.408 29.700 -0.217 0.000 1.074 455 E HN 0.445 nan 8.360 nan 0.000 0.449 456 R N 1.424 121.838 120.500 -0.143 0.000 2.325 456 R HA 0.409 4.748 4.340 -0.001 0.000 0.323 456 R C -1.042 175.229 176.300 -0.049 0.000 1.177 456 R CA -0.489 55.569 56.100 -0.070 0.000 1.018 456 R CB -0.826 29.458 30.300 -0.027 0.000 1.070 456 R HN 0.579 nan 8.270 nan 0.000 0.495 457 D N -0.290 120.081 120.400 -0.048 0.000 2.927 457 D HA 0.563 5.202 4.640 -0.001 0.000 0.219 457 D C 0.947 177.215 176.300 -0.054 0.000 1.248 457 D CA 0.639 54.601 54.000 -0.063 0.000 0.861 457 D CB 1.737 42.518 40.800 -0.031 0.000 1.677 457 D HN 0.523 nan 8.370 nan 0.000 0.511 458 G N 1.714 110.459 108.800 -0.091 0.000 2.258 458 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.233 458 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.233 458 G C 0.444 175.304 174.900 -0.067 0.000 1.006 458 G CA 0.167 45.239 45.100 -0.047 0.000 0.620 458 G HN 0.607 nan 8.290 nan 0.000 0.511 459 T N 2.769 117.274 114.554 -0.083 0.000 2.784 459 T HA 0.442 4.792 4.350 -0.001 0.000 0.291 459 T C 0.165 174.797 174.700 -0.113 0.000 0.942 459 T CA 0.587 62.649 62.100 -0.064 0.000 1.161 459 T CB 0.779 69.619 68.868 -0.047 0.000 0.885 459 T HN 0.503 nan 8.240 nan 0.000 0.534 460 E N 2.092 122.249 120.200 -0.072 0.000 2.214 460 E HA 0.604 4.953 4.350 -0.001 0.000 0.274 460 E C -0.227 176.326 176.600 -0.079 0.000 0.977 460 E CA -0.825 55.497 56.400 -0.129 0.000 0.827 460 E CB 1.436 31.076 29.700 -0.099 0.000 1.130 460 E HN 0.668 nan 8.360 nan 0.000 0.394 461 S N 1.194 116.788 115.700 -0.176 0.000 2.596 461 S HA 0.549 5.018 4.470 -0.001 0.000 0.270 461 S C -1.485 172.972 174.600 -0.238 0.000 1.155 461 S CA -0.904 57.261 58.200 -0.058 0.000 0.827 461 S CB 0.705 63.943 63.200 0.062 0.000 1.130 461 S HN 0.443 nan 8.310 nan 0.000 0.467 462 Y N 0.838 121.184 120.300 0.077 0.000 2.409 462 Y HA 0.810 5.360 4.550 -0.001 0.000 0.343 462 Y C -0.022 175.907 175.900 0.048 0.000 0.973 462 Y CA -0.893 57.247 58.100 0.067 0.000 1.064 462 Y CB 1.877 40.351 38.460 0.023 0.000 1.207 462 Y HN 0.987 nan 8.280 nan 0.000 0.452 463 L N -0.745 120.578 121.223 0.167 0.000 2.828 463 L HA 0.944 5.283 4.340 -0.001 0.000 0.264 463 L C -0.984 175.938 176.870 0.086 0.000 1.106 463 L CA -1.141 53.760 54.840 0.101 0.000 0.955 463 L CB 2.105 44.198 42.059 0.057 0.000 1.558 463 L HN 0.504 nan 8.230 nan 0.000 0.386 464 T N -2.497 112.089 114.554 0.055 0.000 2.908 464 T HA 0.543 4.892 4.350 -0.001 0.000 0.290 464 T C 0.851 175.568 174.700 0.029 0.000 1.034 464 T CA -0.373 61.756 62.100 0.049 0.000 1.010 464 T CB 1.849 70.742 68.868 0.041 0.000 1.068 464 T HN 0.471 nan 8.240 nan 0.000 0.481 465 V N 1.982 121.913 119.914 0.028 0.000 2.332 465 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 465 V C 2.976 179.079 176.094 0.015 0.000 1.055 465 V CA 2.512 64.815 62.300 0.004 0.000 1.038 465 V CB -1.151 30.680 31.823 0.013 0.000 0.651 465 V HN 1.095 nan 8.190 nan 0.000 0.450 466 S N 0.791 116.512 115.700 0.035 0.000 2.507 466 S HA -0.136 4.333 4.470 -0.001 0.000 0.235 466 S C 1.939 176.577 174.600 0.064 0.000 0.988 466 S CA 1.132 59.363 58.200 0.050 0.000 0.944 466 S CB -0.553 62.670 63.200 0.039 0.000 0.762 466 S HN 0.750 nan 8.310 nan 0.000 0.526 467 S N 0.527 116.259 115.700 0.053 0.000 2.515 467 S HA -0.046 4.424 4.470 -0.001 0.000 0.231 467 S C 0.598 175.265 174.600 0.111 0.000 0.987 467 S CA 0.577 58.813 58.200 0.061 0.000 0.936 467 S CB -1.018 62.206 63.200 0.039 0.000 0.766 467 S HN 0.793 nan 8.310 nan 0.000 0.528 468 H N 2.004 121.069 119.070 -0.009 0.000 2.680 468 H HA -0.076 4.479 4.556 -0.001 0.000 0.328 468 H C -2.539 172.773 175.328 -0.027 0.000 1.139 468 H CA 0.284 56.322 56.048 -0.017 0.000 1.124 468 H CB -1.203 28.551 29.762 -0.014 0.000 1.584 468 H HN 0.387 nan 8.280 nan 0.000 0.410 469 P HA 0.020 nan 4.420 nan 0.000 0.274 469 P C 0.381 177.619 177.300 -0.103 0.000 1.291 469 P CA -0.128 62.935 63.100 -0.061 0.000 0.815 469 P CB 0.886 32.526 31.700 -0.100 0.000 0.897 470 N N 2.149 120.844 118.700 -0.008 0.000 2.104 470 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 470 N C 1.771 177.235 175.510 -0.078 0.000 1.024 470 N CA 1.861 54.904 53.050 -0.012 0.000 0.853 470 N CB -0.677 37.840 38.487 0.050 0.000 1.008 470 N HN 0.471 nan 8.380 nan 0.000 0.424 471 S N -0.100 115.548 115.700 -0.086 0.000 2.447 471 S HA -0.000 4.469 4.470 -0.001 0.000 0.233 471 S C 1.698 176.191 174.600 -0.177 0.000 1.006 471 S CA 0.629 58.763 58.200 -0.111 0.000 0.957 471 S CB -0.277 62.866 63.200 -0.095 0.000 0.773 471 S HN 0.266 nan 8.310 nan 0.000 0.507 472 L N -0.046 121.047 121.223 -0.216 0.000 2.693 472 L HA 0.306 4.645 4.340 -0.001 0.000 0.235 472 L C 1.903 178.633 176.870 -0.234 0.000 1.127 472 L CA -0.154 54.515 54.840 -0.286 0.000 0.914 472 L CB -0.125 41.721 42.059 -0.356 0.000 1.193 472 L HN 0.222 nan 8.230 nan 0.000 0.502 473 M N -0.071 119.400 119.600 -0.215 0.000 2.117 473 M HA -0.204 4.275 4.480 -0.001 0.000 0.262 473 M C 2.526 178.732 176.300 -0.156 0.000 1.065 473 M CA 1.502 56.673 55.300 -0.216 0.000 1.114 473 M CB -1.024 31.426 32.600 -0.250 0.000 1.361 473 M HN 0.101 nan 8.290 nan 0.000 0.408 474 K N 0.628 120.937 120.400 -0.150 0.000 2.032 474 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 474 K C 2.015 178.522 176.600 -0.154 0.000 1.048 474 K CA 1.656 57.858 56.287 -0.142 0.000 0.927 474 K CB -0.358 32.057 32.500 -0.143 0.000 0.712 474 K HN 0.525 nan 8.250 nan 0.000 0.441 475 K N -0.168 120.104 120.400 -0.213 0.000 2.057 475 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 475 K C 2.279 178.921 176.600 0.071 0.000 1.049 475 K CA 1.976 58.145 56.287 -0.198 0.000 0.931 475 K CB -0.390 31.850 32.500 -0.434 0.000 0.714 475 K HN 0.310 nan 8.250 nan 0.000 0.440 476 I N 0.826 121.385 120.570 -0.019 0.000 2.226 476 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 476 I C 2.196 178.333 176.117 0.032 0.000 1.100 476 I CA 1.288 62.597 61.300 0.016 0.000 1.374 476 I CB -0.450 37.517 38.000 -0.054 0.000 1.057 476 I HN 0.181 nan 8.210 nan 0.000 0.413 477 T N 1.297 115.842 114.554 -0.016 0.000 2.746 477 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 477 T C 1.944 176.649 174.700 0.008 0.000 1.039 477 T CA 1.269 63.360 62.100 -0.016 0.000 1.142 477 T CB -0.300 68.534 68.868 -0.058 0.000 0.866 477 T HN 0.230 nan 8.240 nan 0.000 0.444 478 L N 0.474 121.695 121.223 -0.003 0.000 2.017 478 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 478 L C 2.494 179.514 176.870 0.249 0.000 1.073 478 L CA 1.086 55.930 54.840 0.006 0.000 0.745 478 L CB -0.563 41.534 42.059 0.064 0.000 0.894 478 L HN 0.247 nan 8.230 nan 0.000 0.432 479 L N -0.114 121.303 121.223 0.324 0.000 2.046 479 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 479 L C 2.652 179.652 176.870 0.217 0.000 1.077 479 L CA 1.604 56.630 54.840 0.310 0.000 0.747 479 L CB -0.194 41.973 42.059 0.180 0.000 0.896 479 L HN 0.185 nan 8.230 nan 0.000 0.432 480 K N -1.130 119.353 120.400 0.138 0.000 2.097 480 K HA -0.237 4.083 4.320 -0.001 0.000 0.205 480 K C 2.020 178.676 176.600 0.093 0.000 1.050 480 K CA 1.743 58.084 56.287 0.091 0.000 0.938 480 K CB -0.407 32.130 32.500 0.061 0.000 0.718 480 K HN 0.381 nan 8.250 nan 0.000 0.442 481 Y N 0.817 121.111 120.300 -0.010 0.000 2.128 481 Y HA -0.271 4.278 4.550 -0.001 0.000 0.284 481 Y C 1.785 177.692 175.900 0.011 0.000 1.154 481 Y CA 1.531 59.596 58.100 -0.058 0.000 1.149 481 Y CB -0.380 37.954 38.460 -0.211 0.000 0.976 481 Y HN -0.101 nan 8.280 nan 0.000 0.505 482 F N 0.498 120.442 119.950 -0.009 0.000 2.102 482 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 482 F C 2.819 178.571 175.800 -0.080 0.000 1.105 482 F CA 2.017 59.979 58.000 -0.063 0.000 1.239 482 F CB -0.826 38.184 39.000 0.018 0.000 0.991 482 F HN -0.020 nan 8.300 nan 0.000 0.474 483 R N 0.807 121.389 120.500 0.137 0.000 2.083 483 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 483 R C 1.823 178.114 176.300 -0.015 0.000 1.137 483 R CA 2.308 58.430 56.100 0.037 0.000 0.951 483 R CB -0.647 29.663 30.300 0.016 0.000 0.851 483 R HN 0.401 nan 8.270 nan 0.000 0.434 484 N N -0.973 117.701 118.700 -0.044 0.000 2.216 484 N HA -0.196 4.544 4.740 -0.001 0.000 0.183 484 N C 1.688 177.129 175.510 -0.115 0.000 1.017 484 N CA 1.057 54.060 53.050 -0.077 0.000 0.861 484 N CB -0.207 38.246 38.487 -0.056 0.000 0.986 484 N HN 0.238 nan 8.380 nan 0.000 0.428 485 Y N 1.806 121.949 120.300 -0.260 0.000 2.145 485 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 485 Y C 2.263 178.120 175.900 -0.072 0.000 1.145 485 Y CA 1.509 59.499 58.100 -0.183 0.000 1.148 485 Y CB -0.142 38.074 38.460 -0.406 0.000 0.981 485 Y HN -0.012 nan 8.280 nan 0.000 0.507 486 M N -0.400 119.187 119.600 -0.021 0.000 2.149 486 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 486 M C 1.670 177.863 176.300 -0.178 0.000 1.064 486 M CA 1.329 56.580 55.300 -0.082 0.000 1.102 486 M CB -0.538 32.080 32.600 0.030 0.000 1.369 486 M HN 0.219 nan 8.290 nan 0.000 0.408 487 S N 0.305 115.906 115.700 -0.165 0.000 0.000 487 S HA 0.403 4.873 4.470 -0.001 0.000 0.000 487 S C 0.023 174.468 174.600 -0.258 0.000 0.000 487 S CA 0.513 58.613 58.200 -0.167 0.000 0.000 487 S CB 0.581 63.702 63.200 -0.131 0.000 0.000 487 S HN 0.467 nan 8.310 nan 0.000 0.000 488 E N -0.965 nan 120.200 nan 0.000 0.000 488 E HA 0.498 4.847 4.350 -0.001 0.000 0.000 488 E C -0.662 nan 176.600 nan 0.000 0.000 488 E CA -0.131 nan 56.400 nan 0.000 0.000 488 E CB 0.093 29.232 29.700 -0.936 0.000 0.000 488 E HN 0.812 nan 8.360 nan 0.000 0.000 489 H N -1.624 117.187 119.070 -0.432 0.000 0.000 489 H HA 0.179 4.734 4.556 -0.001 0.000 0.000 489 H C -0.358 174.753 175.328 -0.362 0.000 0.000 489 H CA 0.363 56.126 56.048 -0.476 0.000 0.000 489 H CB -0.124 29.141 29.762 -0.829 0.000 0.000 489 H HN 0.440 nan 8.280 nan 0.000 0.000 490 L N 1.773 122.862 121.223 -0.223 0.000 2.354 490 L HA 0.513 4.852 4.340 -0.001 0.000 0.264 490 L C -0.315 176.492 176.870 -0.105 0.000 1.008 490 L CA -0.876 53.879 54.840 -0.142 0.000 0.819 490 L CB 2.910 44.893 42.059 -0.127 0.000 1.339 490 L HN -0.161 nan 8.230 nan 0.000 0.420 491 L N 1.566 122.745 121.223 -0.074 0.000 2.343 491 L HA 0.447 4.787 4.340 -0.001 0.000 0.275 491 L C 0.012 176.878 176.870 -0.008 0.000 1.056 491 L CA -0.650 54.162 54.840 -0.047 0.000 0.804 491 L CB 1.533 43.562 42.059 -0.049 0.000 1.203 491 L HN 0.513 nan 8.230 nan 0.000 0.440 492 K N 2.309 122.717 120.400 0.012 0.000 2.310 492 K HA 0.443 4.762 4.320 -0.001 0.000 0.290 492 K C -0.220 176.450 176.600 0.117 0.000 1.077 492 K CA -0.452 55.871 56.287 0.061 0.000 0.922 492 K CB 1.018 33.542 32.500 0.040 0.000 1.057 492 K HN 0.693 nan 8.250 nan 0.000 0.479 493 A N 3.406 126.341 122.820 0.191 0.000 2.488 493 A HA 0.374 4.693 4.320 -0.001 0.000 0.249 493 A C 1.070 178.904 177.584 0.416 0.000 1.083 493 A CA 0.526 52.725 52.037 0.269 0.000 0.768 493 A CB -0.299 18.896 19.000 0.324 0.000 1.017 493 A HN 1.143 nan 8.150 nan 0.000 0.496 494 G N 0.900 109.871 108.800 0.285 0.000 2.221 494 G HA2 0.015 3.974 3.960 -0.001 0.000 0.265 494 G HA3 0.015 3.974 3.960 -0.001 0.000 0.265 494 G C 0.972 176.012 174.900 0.233 0.000 1.041 494 G CA 0.863 46.101 45.100 0.231 0.000 0.807 494 G HN 2.007 nan 8.290 nan 0.000 0.502 495 A N -0.799 122.105 122.820 0.139 0.000 2.019 495 A HA 0.210 4.529 4.320 -0.001 0.000 0.219 495 A C 2.042 179.634 177.584 0.014 0.000 1.164 495 A CA 2.373 54.455 52.037 0.075 0.000 0.644 495 A CB -0.607 nan 19.000 nan 0.000 0.805 495 A HN 1.842 nan 8.150 nan 0.000 0.449 496 N N -0.062 118.619 118.700 -0.032 0.000 2.346 496 N HA 0.481 5.220 4.740 -0.001 0.000 0.225 496 N C 0.164 175.594 175.510 -0.134 0.000 1.144 496 N CA 0.386 53.396 53.050 -0.068 0.000 0.837 496 N CB -0.276 nan 38.487 nan 0.000 1.069 496 N HN 0.316 nan 8.380 nan 0.000 0.487 507 R N 0.836 121.451 120.500 0.193 0.000 2.590 507 R HA 0.585 4.924 4.340 -0.001 0.000 0.274 507 R C -0.052 176.252 176.300 0.007 0.000 1.061 507 R CA 0.171 56.352 56.100 0.136 0.000 1.081 507 R CB -0.086 30.275 30.300 0.102 0.000 0.984 507 R HN 1.510 nan 8.270 nan 0.000 0.448 508 L N 5.075 126.262 121.223 -0.060 0.000 2.477 508 L HA 0.278 4.617 4.340 -0.001 0.000 0.272 508 L C -1.564 175.086 176.870 -0.366 0.000 1.157 508 L CA -1.183 53.386 54.840 -0.453 0.000 0.889 508 L CB 1.179 43.135 42.059 -0.172 0.000 1.158 508 L HN 0.687 nan 8.230 nan 0.000 0.473 509 P HA 0.223 nan 4.420 nan 0.000 0.278 509 P C -1.561 175.630 177.300 -0.182 0.000 1.258 509 P CA -0.263 62.630 63.100 -0.346 0.000 0.811 509 P CB 0.794 32.278 31.700 -0.360 0.000 1.063 510 Y N -0.604 119.621 120.300 -0.125 0.000 2.602 510 Y HA 0.621 5.171 4.550 -0.001 0.000 0.330 510 Y C -0.400 175.426 175.900 -0.123 0.000 1.114 510 Y CA -1.993 56.072 58.100 -0.058 0.000 1.182 510 Y CB 0.162 38.601 38.460 -0.035 0.000 1.305 510 Y HN 0.105 nan 8.280 nan 0.000 0.502 511 L N 3.293 124.554 121.223 0.063 0.000 2.385 511 L HA 0.366 4.706 4.340 -0.001 0.000 0.281 511 L C 1.302 178.222 176.870 0.085 0.000 1.106 511 L CA 0.384 55.148 54.840 -0.127 0.000 0.856 511 L CB 0.246 42.132 42.059 -0.289 0.000 1.186 511 L HN 0.925 nan 8.230 nan 0.000 0.453 512 R N 2.273 122.725 120.500 -0.081 0.000 2.057 512 R HA 0.062 4.401 4.340 -0.001 0.000 0.229 512 R C -0.172 176.172 176.300 0.074 0.000 1.136 512 R CA 1.527 57.614 56.100 -0.021 0.000 0.952 512 R CB 0.209 30.326 30.300 -0.306 0.000 0.848 512 R HN 0.827 nan 8.270 nan 0.000 0.430 513 T N -1.868 112.740 114.554 0.091 0.000 2.868 513 T HA 0.456 4.805 4.350 -0.001 0.000 0.306 513 T C -1.199 173.647 174.700 0.243 0.000 1.224 513 T CA -0.981 61.216 62.100 0.161 0.000 1.012 513 T CB 1.798 70.754 68.868 0.147 0.000 1.221 513 T HN 0.441 nan 8.240 nan 0.000 0.499 514 W N 1.008 122.330 121.300 0.038 0.000 3.137 514 W HA 0.770 5.430 4.660 -0.001 0.000 0.324 514 W C -2.594 173.978 176.519 0.089 0.000 1.253 514 W CA -2.033 55.281 57.345 -0.053 0.000 1.183 514 W CB 0.561 29.936 29.460 -0.141 0.000 1.424 514 W HN 0.916 nan 8.180 nan 0.000 0.566 515 F N -0.079 119.867 119.950 -0.005 0.000 2.741 515 F HA 0.829 5.355 4.527 -0.001 0.000 0.313 515 F C -1.311 174.548 175.800 0.098 0.000 1.153 515 F CA -1.856 56.042 58.000 -0.170 0.000 0.931 515 F CB 1.275 40.142 39.000 -0.222 0.000 1.335 515 F HN 0.382 nan 8.300 nan 0.000 0.460 516 R N 0.549 121.263 120.500 0.358 0.000 2.740 516 R HA 0.747 5.086 4.340 -0.001 0.000 0.282 516 R C -0.787 175.756 176.300 0.404 0.000 0.969 516 R CA -0.659 55.642 56.100 0.336 0.000 0.918 516 R CB 2.419 32.979 30.300 0.433 0.000 1.175 516 R HN 0.989 nan 8.270 nan 0.000 0.464 517 T N -1.573 113.187 114.554 0.344 0.000 2.841 517 T HA 0.261 4.610 4.350 -0.001 0.000 0.276 517 T C 0.961 175.872 174.700 0.351 0.000 1.003 517 T CA -0.992 61.303 62.100 0.324 0.000 0.995 517 T CB 1.164 70.236 68.868 0.340 0.000 1.260 517 T HN 0.583 nan 8.240 nan 0.000 0.581 518 R N 0.772 121.438 120.500 0.278 0.000 2.139 518 R HA 0.005 4.345 4.340 -0.001 0.000 0.243 518 R C 1.972 178.490 176.300 0.363 0.000 1.145 518 R CA 1.892 58.156 56.100 0.274 0.000 0.976 518 R CB -1.414 28.996 30.300 0.183 0.000 0.866 518 R HN 0.487 nan 8.270 nan 0.000 0.449 519 S N -1.036 114.803 115.700 0.233 0.000 2.497 519 S HA 0.538 5.007 4.470 -0.001 0.000 0.218 519 S C 0.425 174.821 174.600 -0.339 0.000 1.023 519 S CA 0.099 58.339 58.200 0.068 0.000 0.913 519 S CB 0.721 63.861 63.200 -0.099 0.000 0.800 519 S HN 0.556 nan 8.310 nan 0.000 0.505 520 A N 0.671 123.129 122.820 -0.604 0.000 2.609 520 A HA 0.765 5.084 4.320 -0.001 0.000 0.291 520 A C -1.639 175.360 177.584 -0.975 0.000 1.096 520 A CA -0.628 50.706 52.037 -1.172 0.000 0.684 520 A CB 0.918 19.470 19.000 -0.747 0.000 1.282 520 A HN 0.266 nan 8.150 nan 0.000 0.412 521 I N 0.791 120.812 120.570 -0.916 0.000 2.441 521 I HA 0.663 4.832 4.170 -0.001 0.000 0.295 521 I C -1.615 174.163 176.117 -0.564 0.000 0.994 521 I CA -1.138 59.853 61.300 -0.515 0.000 1.144 521 I CB 1.168 38.809 38.000 -0.598 0.000 1.314 521 I HN 0.489 nan 8.210 nan 0.000 0.445 522 I N 7.904 128.117 120.570 -0.595 0.000 2.389 522 I HA 0.389 4.558 4.170 -0.001 0.000 0.288 522 I C -0.906 174.971 176.117 -0.400 0.000 0.999 522 I CA -0.137 60.789 61.300 -0.623 0.000 1.129 522 I CB 1.642 38.963 38.000 -1.131 0.000 1.288 522 I HN 0.358 nan 8.210 nan 0.000 0.444 523 L N 5.959 127.033 121.223 -0.249 0.000 2.343 523 L HA 0.461 4.800 4.340 -0.001 0.000 0.278 523 L C -0.419 176.438 176.870 -0.021 0.000 0.996 523 L CA -0.548 54.216 54.840 -0.127 0.000 0.831 523 L CB 1.387 43.327 42.059 -0.199 0.000 1.232 523 L HN 0.586 nan 8.230 nan 0.000 0.413 524 H N 4.841 123.858 119.070 -0.087 0.000 2.597 524 H HA 0.497 5.053 4.556 -0.001 0.000 0.303 524 H C -0.871 174.399 175.328 -0.096 0.000 1.057 524 H CA -0.810 55.197 56.048 -0.067 0.000 1.261 524 H CB 1.019 30.768 29.762 -0.021 0.000 1.397 524 H HN 0.495 nan 8.280 nan 0.000 0.461 525 L N 3.211 124.394 121.223 -0.066 0.000 2.421 525 L HA 0.066 4.405 4.340 -0.001 0.000 0.263 525 L C 1.771 178.405 176.870 -0.393 0.000 1.122 525 L CA -0.325 54.370 54.840 -0.240 0.000 0.804 525 L CB 1.462 43.434 42.059 -0.146 0.000 1.150 525 L HN 0.699 nan 8.230 nan 0.000 0.457 526 S N -0.555 114.820 115.700 -0.542 0.000 2.507 526 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 526 S C 1.038 175.443 174.600 -0.324 0.000 0.988 526 S CA 0.971 58.782 58.200 -0.648 0.000 0.944 526 S CB -0.776 61.629 63.200 -1.326 0.000 0.762 526 S HN 0.872 nan 8.310 nan 0.000 0.526 527 N N 0.086 118.663 118.700 -0.205 0.000 2.398 527 N HA 0.323 5.062 4.740 -0.001 0.000 0.188 527 N C 1.261 176.759 175.510 -0.020 0.000 1.122 527 N CA 0.291 53.299 53.050 -0.071 0.000 0.866 527 N CB 0.079 38.550 38.487 -0.026 0.000 0.970 527 N HN 0.503 nan 8.380 nan 0.000 0.462 528 G N -0.047 108.765 108.800 0.021 0.000 2.232 528 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.226 528 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.226 528 G C 0.028 175.017 174.900 0.148 0.000 0.996 528 G CA 0.022 45.203 45.100 0.136 0.000 0.626 528 G HN 0.376 nan 8.290 nan 0.000 0.509 529 S N -0.197 115.561 115.700 0.096 0.000 2.576 529 S HA 0.531 5.000 4.470 -0.001 0.000 0.276 529 S C 0.252 174.934 174.600 0.136 0.000 1.339 529 S CA 0.055 58.313 58.200 0.097 0.000 1.039 529 S CB 2.057 65.317 63.200 0.101 0.000 0.902 529 S HN 0.793 nan 8.310 nan 0.000 0.516 530 V N 3.274 123.227 119.914 0.065 0.000 2.487 530 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 530 V C -0.158 175.932 176.094 -0.008 0.000 1.028 530 V CA -0.643 61.666 62.300 0.014 0.000 0.860 530 V CB 1.606 33.383 31.823 -0.076 0.000 0.991 530 V HN 0.849 nan 8.190 nan 0.000 0.427 531 Q N 4.398 124.178 119.800 -0.034 0.000 2.337 531 Q HA 0.730 5.069 4.340 -0.001 0.000 0.266 531 Q C -1.566 174.350 176.000 -0.141 0.000 1.023 531 Q CA -0.642 55.137 55.803 -0.040 0.000 0.829 531 Q CB 2.015 30.762 28.738 0.015 0.000 1.306 531 Q HN 0.762 nan 8.270 nan 0.000 0.449 532 I N 3.627 124.103 120.570 -0.156 0.000 2.439 532 I HA 0.357 4.526 4.170 -0.001 0.000 0.285 532 I C -1.001 174.882 176.117 -0.390 0.000 1.021 532 I CA -1.002 60.091 61.300 -0.345 0.000 1.091 532 I CB 1.666 39.445 38.000 -0.369 0.000 1.242 532 I HN 0.506 nan 8.210 nan 0.000 0.439 533 N N 6.282 124.719 118.700 -0.437 0.000 2.425 533 N HA 0.425 5.164 4.740 -0.001 0.000 0.268 533 N C -0.970 174.234 175.510 -0.510 0.000 0.991 533 N CA -0.313 52.587 53.050 -0.250 0.000 0.931 533 N CB 1.201 39.679 38.487 -0.014 0.000 1.130 533 N HN 0.286 nan 8.380 nan 0.000 0.493 534 F N 1.940 121.808 119.950 -0.136 0.000 2.420 534 F HA 0.270 4.796 4.527 -0.002 0.000 0.352 534 F C 1.325 177.045 175.800 -0.135 0.000 1.108 534 F CA -0.706 57.156 58.000 -0.230 0.000 1.162 534 F CB 0.456 39.378 39.000 -0.131 0.000 1.118 534 F HN 0.399 nan 8.300 nan 0.000 0.510 535 F N 0.331 120.346 119.950 0.109 0.000 2.113 535 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 535 F C 2.357 178.090 175.800 -0.113 0.000 1.103 535 F CA 0.930 58.944 58.000 0.024 0.000 1.248 535 F CB -1.291 37.748 39.000 0.064 0.000 0.999 535 F HN 0.340 nan 8.300 nan 0.000 0.475 536 Q N -0.368 119.521 119.800 0.148 0.000 2.291 536 Q HA -0.110 4.229 4.340 -0.001 0.000 0.205 536 Q C 0.921 176.905 176.000 -0.028 0.000 0.970 536 Q CA 1.387 57.221 55.803 0.052 0.000 0.876 536 Q CB -0.703 28.074 28.738 0.066 0.000 0.935 536 Q HN 0.806 nan 8.270 nan 0.000 0.455 537 D N -4.103 116.273 120.400 -0.039 0.000 2.516 537 D HA 0.034 4.674 4.640 -0.001 0.000 0.241 537 D C -0.080 176.280 176.300 0.100 0.000 1.246 537 D CA -0.111 53.898 54.000 0.014 0.000 0.808 537 D CB -0.372 40.447 40.800 0.032 0.000 1.147 537 D HN 0.370 nan 8.370 nan 0.000 0.527 538 H N 0.031 119.203 119.070 0.171 0.000 2.958 538 H HA -0.146 4.409 4.556 -0.001 0.000 0.274 538 H C -0.089 175.324 175.328 0.143 0.000 1.184 538 H CA 1.320 57.469 56.048 0.169 0.000 1.143 538 H CB -2.556 27.282 29.762 0.126 0.000 1.297 538 H HN 0.537 nan 8.280 nan 0.000 0.356 539 T N -0.770 113.923 114.554 0.231 0.000 2.882 539 T HA 0.651 5.000 4.350 -0.001 0.000 0.287 539 T C 0.333 175.241 174.700 0.347 0.000 1.014 539 T CA -0.696 61.518 62.100 0.190 0.000 1.049 539 T CB 2.711 71.670 68.868 0.153 0.000 1.001 539 T HN 0.298 nan 8.240 nan 0.000 0.525 540 K N 1.152 121.706 120.400 0.257 0.000 2.502 540 K HA 0.559 4.878 4.320 -0.001 0.000 0.257 540 K C -1.277 175.481 176.600 0.264 0.000 0.938 540 K CA -0.816 55.620 56.287 0.248 0.000 0.819 540 K CB 2.409 34.981 32.500 0.120 0.000 1.333 540 K HN 0.480 nan 8.250 nan 0.000 0.434 541 L N 3.308 124.672 121.223 0.235 0.000 2.346 541 L HA 0.584 4.923 4.340 -0.001 0.000 0.276 541 L C -0.733 176.164 176.870 0.045 0.000 1.006 541 L CA -0.984 53.953 54.840 0.162 0.000 0.817 541 L CB 1.453 43.629 42.059 0.195 0.000 1.272 541 L HN 0.483 nan 8.230 nan 0.000 0.421 542 I N 4.320 124.886 120.570 -0.007 0.000 2.382 542 I HA 0.361 4.531 4.170 -0.001 0.000 0.285 542 I C -0.664 175.458 176.117 0.008 0.000 1.007 542 I CA -0.240 61.062 61.300 0.003 0.000 1.142 542 I CB 1.605 39.595 38.000 -0.017 0.000 1.289 542 I HN 0.346 nan 8.210 nan 0.000 0.453 543 L N 6.074 127.311 121.223 0.023 0.000 2.282 543 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 543 L C -0.884 176.002 176.870 0.027 0.000 1.033 543 L CA -0.424 54.428 54.840 0.020 0.000 0.807 543 L CB 1.431 43.496 42.059 0.009 0.000 1.209 543 L HN 0.628 nan 8.230 nan 0.000 0.423 544 C N 4.106 123.421 119.300 0.024 0.000 2.321 544 C HA 0.319 4.778 4.460 -0.001 0.000 0.323 544 C C -1.011 173.977 174.990 -0.004 0.000 1.191 544 C CA -0.998 58.030 59.018 0.017 0.000 1.455 544 C CB 1.156 28.916 27.740 0.033 0.000 2.083 544 C HN 0.611 nan 8.230 nan 0.000 0.442 545 P HA -0.036 nan 4.420 nan 0.000 0.225 545 P C 1.274 178.543 177.300 -0.052 0.000 1.156 545 P CA 0.797 63.884 63.100 -0.021 0.000 0.787 545 P CB 0.311 32.014 31.700 0.005 0.000 0.802 546 L N -0.790 120.363 121.223 -0.117 0.000 2.056 546 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 546 L C 2.538 179.393 176.870 -0.025 0.000 1.078 546 L CA 1.840 56.620 54.840 -0.101 0.000 0.749 546 L CB -1.436 40.543 42.059 -0.135 0.000 0.901 546 L HN -0.061 nan 8.230 nan 0.000 0.433 547 M N -1.037 118.557 119.600 -0.010 0.000 2.556 547 M HA 0.270 4.749 4.480 -0.001 0.000 0.245 547 M C 1.106 177.416 176.300 0.018 0.000 1.128 547 M CA 0.482 55.788 55.300 0.011 0.000 1.069 547 M CB -1.005 31.606 32.600 0.019 0.000 1.469 547 M HN 0.227 nan 8.290 nan 0.000 0.494 548 A N 1.602 124.431 122.820 0.014 0.000 2.466 548 A HA 0.025 4.344 4.320 -0.001 0.000 0.295 548 A C 0.440 178.042 177.584 0.029 0.000 1.465 548 A CA 0.763 52.813 52.037 0.021 0.000 0.744 548 A CB -1.978 17.036 19.000 0.023 0.000 1.098 548 A HN 0.674 nan 8.150 nan 0.000 0.402 549 A N -0.795 122.042 122.820 0.029 0.000 2.423 549 A HA 0.918 5.237 4.320 -0.001 0.000 0.304 549 A C -0.159 177.447 177.584 0.036 0.000 1.104 549 A CA 0.050 52.111 52.037 0.039 0.000 0.757 549 A CB 1.948 20.965 19.000 0.028 0.000 1.313 549 A HN 1.887 nan 8.150 nan 0.000 0.423 550 V N 0.557 120.505 119.914 0.058 0.000 2.709 550 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 550 V C -0.614 175.494 176.094 0.023 0.000 1.062 550 V CA -0.116 62.213 62.300 0.048 0.000 0.901 550 V CB 2.274 34.136 31.823 0.066 0.000 1.003 550 V HN 0.990 nan 8.190 nan 0.000 0.425 551 T N 6.476 120.980 114.554 -0.082 0.000 2.794 551 T HA 0.488 4.837 4.350 -0.001 0.000 0.280 551 T C -1.480 173.125 174.700 -0.159 0.000 0.987 551 T CA -0.009 61.919 62.100 -0.285 0.000 0.993 551 T CB 0.920 69.425 68.868 -0.605 0.000 0.939 551 T HN 0.591 nan 8.240 nan 0.000 0.449 552 Y N 3.756 123.889 120.300 -0.278 0.000 2.341 552 Y HA 0.604 5.153 4.550 -0.001 0.000 0.338 552 Y C -1.038 174.732 175.900 -0.217 0.000 0.965 552 Y CA -1.879 56.134 58.100 -0.145 0.000 1.108 552 Y CB 0.649 39.132 38.460 0.039 0.000 1.180 552 Y HN 0.563 nan 8.280 nan 0.000 0.458 553 I N 7.287 127.577 120.570 -0.467 0.000 2.330 553 I HA 0.189 4.359 4.170 -0.001 0.000 0.286 553 I C -0.514 175.212 176.117 -0.652 0.000 1.025 553 I CA -0.755 60.288 61.300 -0.428 0.000 1.197 553 I CB 0.708 38.607 38.000 -0.168 0.000 1.358 553 I HN 0.632 nan 8.210 nan 0.000 0.467 554 D N 4.487 124.472 120.400 -0.692 0.000 2.433 554 D HA 0.170 4.809 4.640 -0.001 0.000 0.255 554 D C 1.207 177.394 176.300 -0.188 0.000 1.226 554 D CA -0.138 53.527 54.000 -0.559 0.000 1.015 554 D CB 0.617 41.185 40.800 -0.386 0.000 1.091 554 D HN 0.474 nan 8.370 nan 0.000 0.527 555 E N -1.122 119.030 120.200 -0.080 0.000 2.331 555 E HA -0.053 4.296 4.350 -0.001 0.000 0.199 555 E C 1.907 178.510 176.600 0.004 0.000 1.008 555 E CA 2.108 58.514 56.400 0.009 0.000 0.843 555 E CB -1.168 28.552 29.700 0.033 0.000 0.761 555 E HN 0.691 nan 8.360 nan 0.000 0.507 556 K N -0.090 120.297 120.400 -0.022 0.000 2.417 556 K HA 0.349 4.669 4.320 -0.001 0.000 0.196 556 K C 1.286 177.876 176.600 -0.016 0.000 1.023 556 K CA 0.441 56.721 56.287 -0.013 0.000 1.122 556 K CB -0.474 32.020 32.500 -0.011 0.000 0.850 556 K HN 0.423 nan 8.250 nan 0.000 0.521 557 R N -0.193 120.292 120.500 -0.025 0.000 3.953 557 R HA -0.132 4.207 4.340 -0.001 0.000 0.340 557 R C -0.350 175.952 176.300 0.003 0.000 1.195 557 R CA 0.892 56.987 56.100 -0.008 0.000 0.929 557 R CB -2.744 27.562 30.300 0.009 0.000 1.402 557 R HN 0.552 nan 8.270 nan 0.000 0.540 558 D N -0.651 119.733 120.400 -0.026 0.000 2.345 558 D HA 0.332 4.971 4.640 -0.001 0.000 0.247 558 D C -0.692 175.614 176.300 0.010 0.000 1.108 558 D CA -0.089 53.912 54.000 0.001 0.000 0.894 558 D CB 0.659 41.452 40.800 -0.012 0.000 1.203 558 D HN 0.206 nan 8.370 nan 0.000 0.430 559 F N 3.535 123.401 119.950 -0.140 0.000 2.445 559 F HA 0.531 5.058 4.527 -0.001 0.000 0.348 559 F C -0.196 175.502 175.800 -0.170 0.000 1.125 559 F CA -0.865 57.027 58.000 -0.180 0.000 0.983 559 F CB 1.021 39.901 39.000 -0.200 0.000 1.198 559 F HN 0.236 nan 8.300 nan 0.000 0.436 560 R N 3.605 123.943 120.500 -0.270 0.000 2.628 560 R HA 0.475 4.814 4.340 -0.001 0.000 0.288 560 R C -1.198 174.750 176.300 -0.587 0.000 0.980 560 R CA -0.814 55.069 56.100 -0.362 0.000 0.891 560 R CB 2.031 32.123 30.300 -0.347 0.000 1.188 560 R HN 0.532 nan 8.270 nan 0.000 0.450 561 T N 3.225 117.435 114.554 -0.572 0.000 2.779 561 T HA 0.569 4.919 4.350 -0.001 0.000 0.280 561 T C -0.852 173.532 174.700 -0.526 0.000 0.987 561 T CA -0.392 61.439 62.100 -0.448 0.000 0.966 561 T CB 0.600 69.342 68.868 -0.210 0.000 0.933 561 T HN 0.253 nan 8.240 nan 0.000 0.442 562 Y N 0.341 120.624 120.300 -0.030 0.000 2.485 562 Y HA 0.529 5.078 4.550 -0.001 0.000 0.345 562 Y C 0.788 176.688 175.900 0.000 0.000 0.998 562 Y CA -1.266 56.830 58.100 -0.006 0.000 1.059 562 Y CB 1.257 39.713 38.460 -0.008 0.000 1.234 562 Y HN 0.285 nan 8.280 nan 0.000 0.461 563 R N 2.258 122.866 120.500 0.180 0.000 2.267 563 R HA 0.212 4.551 4.340 -0.001 0.000 0.319 563 R C 1.204 177.569 176.300 0.108 0.000 1.067 563 R CA -0.422 55.747 56.100 0.116 0.000 0.936 563 R CB -0.223 30.135 30.300 0.096 0.000 1.006 563 R HN 0.839 nan 8.270 nan 0.000 0.452 564 L N 1.689 122.952 121.223 0.067 0.000 2.042 564 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 564 L C 2.605 179.481 176.870 0.010 0.000 1.076 564 L CA 2.211 57.069 54.840 0.030 0.000 0.749 564 L CB -0.482 41.586 42.059 0.014 0.000 0.893 564 L HN 0.807 nan 8.230 nan 0.000 0.432 565 S N -0.501 115.208 115.700 0.016 0.000 2.447 565 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 565 S C 1.822 176.412 174.600 -0.017 0.000 1.006 565 S CA 0.745 58.940 58.200 -0.008 0.000 0.957 565 S CB -0.450 62.749 63.200 -0.002 0.000 0.773 565 S HN 0.404 nan 8.310 nan 0.000 0.507 566 L N 0.368 121.615 121.223 0.040 0.000 2.341 566 L HA 0.206 4.545 4.340 -0.001 0.000 0.214 566 L C 2.309 179.236 176.870 0.095 0.000 1.115 566 L CA 0.370 55.265 54.840 0.090 0.000 0.820 566 L CB -0.485 41.726 42.059 0.253 0.000 0.944 566 L HN 0.290 nan 8.230 nan 0.000 0.452 567 L N -0.186 121.061 121.223 0.041 0.000 2.083 567 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 567 L C 2.424 179.255 176.870 -0.065 0.000 1.083 567 L CA 1.294 56.116 54.840 -0.030 0.000 0.752 567 L CB -0.459 41.537 42.059 -0.106 0.000 0.899 567 L HN 0.306 nan 8.230 nan 0.000 0.433 568 E N -0.064 120.088 120.200 -0.081 0.000 2.118 568 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 568 E C 2.052 178.566 176.600 -0.144 0.000 0.992 568 E CA 1.453 57.790 56.400 -0.105 0.000 0.804 568 E CB -0.009 29.631 29.700 -0.099 0.000 0.741 568 E HN 0.490 nan 8.360 nan 0.000 0.458 569 E N -0.440 119.626 120.200 -0.223 0.000 2.112 569 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 569 E C 1.078 177.416 176.600 -0.438 0.000 0.979 569 E CA 0.745 56.895 56.400 -0.416 0.000 0.814 569 E CB 0.201 29.487 29.700 -0.690 0.000 0.762 569 E HN 0.262 nan 8.360 nan 0.000 0.460 570 Y N -0.579 119.699 120.300 -0.036 0.000 2.442 570 Y HA 0.346 4.895 4.550 -0.001 0.000 0.250 570 Y C 0.887 176.755 175.900 -0.054 0.000 1.113 570 Y CA 0.461 58.540 58.100 -0.035 0.000 1.273 570 Y CB 1.241 39.689 38.460 -0.019 0.000 1.138 570 Y HN 0.163 nan 8.280 nan 0.000 0.522 571 G N 0.140 108.961 108.800 0.036 0.000 2.756 571 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.678 571 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.678 571 G C -0.580 174.278 174.900 -0.071 0.000 1.349 571 G CA -1.082 44.002 45.100 -0.026 0.000 0.847 571 G HN 0.844 nan 8.290 nan 0.000 0.548 572 C N -1.681 117.551 119.300 -0.112 0.000 3.321 572 C HA 0.853 5.312 4.460 -0.001 0.000 0.329 572 C C 1.160 176.067 174.990 -0.139 0.000 1.394 572 C CA -0.449 58.462 59.018 -0.178 0.000 1.291 572 C CB 0.846 28.410 27.740 -0.293 0.000 1.606 572 C HN 2.471 nan 8.230 nan 0.000 0.463 573 C N 1.445 120.660 119.300 -0.141 0.000 2.705 573 C HA 0.422 4.882 4.460 -0.001 0.000 0.382 573 C C 1.740 176.658 174.990 -0.119 0.000 1.322 573 C CA -0.106 58.853 59.018 -0.098 0.000 2.290 573 C CB -0.460 27.244 27.740 -0.059 0.000 2.650 573 C HN 1.089 nan 8.230 nan 0.000 0.695 574 K N 0.632 120.979 120.400 -0.088 0.000 2.147 574 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 574 K C 2.298 178.824 176.600 -0.123 0.000 1.049 574 K CA 2.139 58.370 56.287 -0.093 0.000 0.936 574 K CB -0.082 32.379 32.500 -0.065 0.000 0.722 574 K HN 0.805 nan 8.250 nan 0.000 0.446 575 E N 0.905 121.033 120.200 -0.120 0.000 2.047 575 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 575 E C 1.868 178.289 176.600 -0.298 0.000 0.987 575 E CA 1.049 57.361 56.400 -0.147 0.000 0.799 575 E CB -0.497 29.177 29.700 -0.043 0.000 0.752 575 E HN 0.272 nan 8.360 nan 0.000 0.449 576 L N 0.513 121.495 121.223 -0.401 0.000 2.056 576 L HA 0.165 4.504 4.340 -0.001 0.000 0.207 576 L C 1.428 178.082 176.870 -0.359 0.000 1.078 576 L CA 1.495 55.975 54.840 -0.600 0.000 0.749 576 L CB -1.119 40.555 42.059 -0.640 0.000 0.901 576 L HN 0.221 nan 8.230 nan 0.000 0.433 577 A N -0.916 121.755 122.820 -0.249 0.000 0.000 577 A HA 0.541 4.860 4.320 -0.001 0.000 0.000 577 A C 0.518 178.022 177.584 -0.133 0.000 0.000 577 A CA 0.649 52.583 52.037 -0.171 0.000 0.000 577 A CB -0.630 18.291 19.000 -0.133 0.000 0.000 577 A HN 0.806 nan 8.150 nan 0.000 0.000 578 S N -2.304 nan 115.700 nan 0.000 0.000 578 S HA 0.699 5.168 4.470 -0.001 0.000 0.000 578 S C 0.205 nan 174.600 nan 0.000 0.000 578 S CA 0.188 nan 58.200 nan 0.000 0.000 578 S CB 0.509 63.630 63.200 -0.131 0.000 0.000 578 S HN 0.838 nan 8.310 nan 0.000 0.000 579 R N -1.266 119.126 120.500 -0.180 0.000 0.000 579 R HA 0.124 4.463 4.340 -0.001 0.000 0.000 579 R C 1.335 177.678 176.300 0.073 0.000 0.000 579 R CA 0.443 56.470 56.100 -0.122 0.000 0.000 579 R CB -0.769 29.341 30.300 -0.317 0.000 0.000 579 R HN 0.458 nan 8.270 nan 0.000 0.000 580 L N 1.166 122.370 121.223 -0.032 0.000 2.083 580 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 580 L C 2.282 179.169 176.870 0.029 0.000 1.083 580 L CA 1.518 56.355 54.840 -0.004 0.000 0.752 580 L CB -0.340 41.678 42.059 -0.068 0.000 0.899 580 L HN 0.157 nan 8.230 nan 0.000 0.433 581 R N -1.013 119.504 120.500 0.029 0.000 2.073 581 R HA -0.225 4.114 4.340 -0.001 0.000 0.234 581 R C 2.328 178.694 176.300 0.110 0.000 1.134 581 R CA 1.842 57.974 56.100 0.053 0.000 0.952 581 R CB -0.633 29.692 30.300 0.041 0.000 0.850 581 R HN 0.238 nan 8.270 nan 0.000 0.433 582 Y N 1.365 121.690 120.300 0.043 0.000 2.165 582 Y HA -0.244 4.305 4.550 -0.001 0.000 0.286 582 Y C 2.340 178.295 175.900 0.091 0.000 1.155 582 Y CA 1.301 59.459 58.100 0.096 0.000 1.164 582 Y CB -0.457 38.121 38.460 0.195 0.000 0.978 582 Y HN 0.088 nan 8.280 nan 0.000 0.513 583 A N 0.712 123.621 122.820 0.148 0.000 1.908 583 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 583 A C 2.433 179.986 177.584 -0.051 0.000 1.181 583 A CA 1.887 53.943 52.037 0.031 0.000 0.627 583 A CB -0.829 18.217 19.000 0.076 0.000 0.818 583 A HN 0.461 nan 8.150 nan 0.000 0.445 584 R N -0.410 120.075 120.500 -0.026 0.000 2.091 584 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 584 R C 2.030 178.285 176.300 -0.074 0.000 1.136 584 R CA 2.281 58.363 56.100 -0.030 0.000 0.959 584 R CB -1.111 29.194 30.300 0.009 0.000 0.856 584 R HN 0.501 nan 8.270 nan 0.000 0.437 585 T N 1.456 115.934 114.554 -0.127 0.000 2.759 585 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 585 T C 1.845 176.433 174.700 -0.187 0.000 1.042 585 T CA 1.520 63.517 62.100 -0.172 0.000 1.140 585 T CB -0.050 68.670 68.868 -0.246 0.000 0.864 585 T HN 0.162 nan 8.240 nan 0.000 0.455 586 M N 0.647 120.108 119.600 -0.232 0.000 2.200 586 M HA 0.052 4.532 4.480 -0.001 0.000 0.265 586 M C 2.484 178.779 176.300 -0.007 0.000 1.066 586 M CA 0.883 56.136 55.300 -0.079 0.000 1.127 586 M CB -1.334 31.177 32.600 -0.148 0.000 1.379 586 M HN 0.127 nan 8.290 nan 0.000 0.420 587 V N 0.732 120.608 119.914 -0.063 0.000 2.407 587 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 587 V C 2.007 178.066 176.094 -0.058 0.000 1.055 587 V CA 1.613 63.875 62.300 -0.064 0.000 1.049 587 V CB -0.770 31.014 31.823 -0.066 0.000 0.662 587 V HN 0.330 nan 8.190 nan 0.000 0.455 588 D N 0.389 120.751 120.400 -0.064 0.000 2.106 588 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 588 D C 2.256 178.507 176.300 -0.082 0.000 0.997 588 D CA 1.484 55.442 54.000 -0.070 0.000 0.834 588 D CB -0.199 40.555 40.800 -0.076 0.000 0.956 588 D HN 0.431 nan 8.370 nan 0.000 0.448 589 K N 0.187 120.530 120.400 -0.095 0.000 2.032 589 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 589 K C 2.403 178.923 176.600 -0.134 0.000 1.048 589 K CA 0.683 56.869 56.287 -0.169 0.000 0.927 589 K CB -0.261 32.071 32.500 -0.279 0.000 0.712 589 K HN 0.159 nan 8.250 nan 0.000 0.441 590 L N 0.802 122.016 121.223 -0.015 0.000 2.083 590 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 590 L C 2.349 179.202 176.870 -0.029 0.000 1.083 590 L CA 1.026 55.876 54.840 0.015 0.000 0.752 590 L CB -0.326 41.725 42.059 -0.014 0.000 0.899 590 L HN 0.193 nan 8.230 nan 0.000 0.433 591 L N -0.775 120.419 121.223 -0.049 0.000 2.156 591 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 591 L C 2.840 179.682 176.870 -0.048 0.000 1.095 591 L CA 1.304 56.118 54.840 -0.043 0.000 0.770 591 L CB -0.330 41.702 42.059 -0.046 0.000 0.914 591 L HN 0.373 nan 8.230 nan 0.000 0.439 592 S N -0.999 114.660 115.700 -0.069 0.000 2.371 592 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 592 S C 1.437 175.991 174.600 -0.076 0.000 1.029 592 S CA 0.414 58.569 58.200 -0.075 0.000 0.978 592 S CB -0.557 62.586 63.200 -0.094 0.000 0.833 592 S HN 0.466 nan 8.310 nan 0.000 0.466 593 S N 0.000 115.645 115.700 -0.091 0.000 2.498 593 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 593 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 593 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517