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 1i5b_1_B DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS TKXXXXXXXX DATA SEQUENCE XGVGMDVVKN VVESLNGSIS IESEKDKGTK VTIRLPLT 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.675 174.600 0.126 0.000 1.055 353 S CA 0.000 58.215 58.200 0.026 0.000 1.107 353 S CB 0.000 63.204 63.200 0.007 0.000 0.593 354 H N 0.721 119.742 119.070 -0.082 0.000 4.278 354 H HA 0.606 5.162 4.556 0.001 0.000 0.116 354 H C 0.196 175.452 175.328 -0.119 0.000 1.206 354 H CA 0.634 56.620 56.048 -0.103 0.000 0.893 354 H CB 0.181 29.895 29.762 -0.080 0.000 1.325 354 H HN 0.282 nan 8.280 nan 0.000 0.241 355 M N 1.874 121.507 119.600 0.056 0.000 2.342 355 M HA 0.467 4.947 4.480 0.001 0.000 0.332 355 M C -0.525 175.773 176.300 -0.004 0.000 1.166 355 M CA -0.849 54.443 55.300 -0.013 0.000 1.086 355 M CB 1.498 34.123 32.600 0.042 0.000 1.541 355 M HN 0.226 nan 8.290 nan 0.000 0.462 356 V N -0.389 119.526 119.914 0.002 0.000 3.048 356 V HA 0.678 4.798 4.120 0.001 0.000 0.303 356 V C -2.893 173.269 176.094 0.114 0.000 1.214 356 V CA -1.881 60.459 62.300 0.066 0.000 0.984 356 V CB 2.033 33.837 31.823 -0.032 0.000 1.054 356 V HN 0.718 nan 8.190 nan 0.000 0.430 357 P HA 0.239 nan 4.420 nan 0.000 0.268 357 P C 0.898 178.222 177.300 0.040 0.000 1.204 357 P CA 0.158 63.286 63.100 0.046 0.000 0.768 357 P CB 1.299 32.991 31.700 -0.013 0.000 0.842 358 I N 2.664 123.157 120.570 -0.127 0.000 3.164 358 I HA -0.254 3.916 4.170 0.001 0.000 0.278 358 I C 1.928 177.829 176.117 -0.360 0.000 1.320 358 I CA 1.093 62.230 61.300 -0.273 0.000 1.422 358 I CB -0.062 37.613 38.000 -0.542 0.000 1.066 358 I HN 0.355 nan 8.210 nan 0.000 0.503 359 S N 0.188 115.735 115.700 -0.255 0.000 2.419 359 S HA -0.195 4.276 4.470 0.001 0.000 0.233 359 S C 1.691 176.177 174.600 -0.189 0.000 1.016 359 S CA 0.882 58.949 58.200 -0.221 0.000 0.974 359 S CB -0.841 62.199 63.200 -0.266 0.000 0.786 359 S HN 0.459 nan 8.310 nan 0.000 0.492 360 F N 1.409 121.310 119.950 -0.082 0.000 2.365 360 F HA 0.059 4.586 4.527 0.001 0.000 0.300 360 F C 2.230 177.995 175.800 -0.058 0.000 1.090 360 F CA 0.486 58.453 58.000 -0.054 0.000 1.408 360 F CB -0.223 38.751 39.000 -0.043 0.000 1.060 360 F HN 0.114 nan 8.300 nan 0.000 0.534 361 V N -1.788 118.188 119.914 0.104 0.000 2.581 361 V HA -0.124 3.997 4.120 0.001 0.000 0.240 361 V C 1.955 178.021 176.094 -0.046 0.000 1.054 361 V CA 0.876 63.225 62.300 0.080 0.000 1.076 361 V CB -0.504 31.456 31.823 0.228 0.000 0.748 361 V HN 0.069 nan 8.190 nan 0.000 0.474 362 F N 1.108 120.941 119.950 -0.195 0.000 2.325 362 F HA 0.005 4.533 4.527 0.001 0.000 0.299 362 F C 2.305 177.984 175.800 -0.202 0.000 1.090 362 F CA 0.244 58.145 58.000 -0.166 0.000 1.392 362 F CB -1.295 37.743 39.000 0.064 0.000 1.053 362 F HN 0.199 nan 8.300 nan 0.000 0.521 363 N N 1.118 119.818 118.700 0.001 0.000 2.060 363 N HA -0.234 4.507 4.740 0.001 0.000 0.195 363 N C 1.891 177.381 175.510 -0.033 0.000 1.028 363 N CA 1.647 54.682 53.050 -0.024 0.000 0.861 363 N CB -0.420 38.022 38.487 -0.074 0.000 1.029 363 N HN 0.425 nan 8.380 nan 0.000 0.428 364 R N -0.515 119.898 120.500 -0.145 0.000 2.299 364 R HA 0.111 4.452 4.340 0.001 0.000 0.197 364 R C 1.817 178.162 176.300 0.075 0.000 0.971 364 R CA 0.390 56.452 56.100 -0.064 0.000 1.030 364 R CB -0.632 29.617 30.300 -0.085 0.000 0.932 364 R HN 0.221 nan 8.270 nan 0.000 0.477 365 F N 1.822 121.831 119.950 0.098 0.000 2.163 365 F HA 0.037 4.565 4.527 0.001 0.000 0.297 365 F C -0.472 175.329 175.800 0.002 0.000 1.094 365 F CA -0.186 57.836 58.000 0.037 0.000 1.290 365 F CB -0.950 38.094 39.000 0.074 0.000 1.017 365 F HN 0.056 nan 8.300 nan 0.000 0.483 366 P HA -0.247 nan 4.420 nan 0.000 0.215 366 P C 1.366 178.734 177.300 0.113 0.000 1.163 366 P CA 1.815 65.110 63.100 0.324 0.000 0.894 366 P CB -0.183 31.699 31.700 0.303 0.000 0.791 367 R N -0.692 119.868 120.500 0.100 0.000 2.096 367 R HA -0.086 4.254 4.340 0.001 0.000 0.235 367 R C 2.145 178.457 176.300 0.020 0.000 1.127 367 R CA 1.710 57.841 56.100 0.052 0.000 0.968 367 R CB -0.536 29.795 30.300 0.051 0.000 0.861 367 R HN 0.167 nan 8.270 nan 0.000 0.440 368 M N -0.573 119.045 119.600 0.030 0.000 2.254 368 M HA -0.091 4.390 4.480 0.001 0.000 0.265 368 M C 2.076 178.316 176.300 -0.100 0.000 1.066 368 M CA 0.866 56.165 55.300 -0.003 0.000 1.123 368 M CB 0.247 32.888 32.600 0.068 0.000 1.388 368 M HN 0.017 nan 8.290 nan 0.000 0.425 369 V N 0.257 120.051 119.914 -0.202 0.000 2.323 369 V HA -0.223 3.897 4.120 0.001 0.000 0.244 369 V C 2.436 178.416 176.094 -0.191 0.000 1.041 369 V CA 1.709 63.801 62.300 -0.347 0.000 1.025 369 V CB -0.718 30.627 31.823 -0.796 0.000 0.656 369 V HN 0.460 nan 8.190 nan 0.000 0.451 370 R N 0.222 120.659 120.500 -0.105 0.000 2.083 370 R HA -0.208 4.132 4.340 0.001 0.000 0.237 370 R C 2.013 178.287 176.300 -0.044 0.000 1.137 370 R CA 2.359 58.433 56.100 -0.043 0.000 0.951 370 R CB -0.394 29.907 30.300 0.001 0.000 0.851 370 R HN 0.513 nan 8.270 nan 0.000 0.434 371 D N 0.485 120.860 120.400 -0.040 0.000 2.117 371 D HA -0.155 4.486 4.640 0.001 0.000 0.197 371 D C 1.808 178.079 176.300 -0.049 0.000 0.987 371 D CA 0.766 54.746 54.000 -0.033 0.000 0.829 371 D CB -0.167 40.621 40.800 -0.021 0.000 0.961 371 D HN 0.124 nan 8.370 nan 0.000 0.460 372 L N 0.735 121.914 121.223 -0.074 0.000 2.017 372 L HA -0.030 4.310 4.340 0.001 0.000 0.208 372 L C 2.247 179.065 176.870 -0.086 0.000 1.073 372 L CA 1.427 56.214 54.840 -0.088 0.000 0.745 372 L CB -1.016 40.969 42.059 -0.124 0.000 0.894 372 L HN -0.004 nan 8.230 nan 0.000 0.432 373 A N -1.231 121.535 122.820 -0.091 0.000 1.972 373 A HA -0.258 4.063 4.320 0.001 0.000 0.219 373 A C 2.424 179.977 177.584 -0.052 0.000 1.169 373 A CA 1.874 53.866 52.037 -0.075 0.000 0.635 373 A CB -0.479 18.479 19.000 -0.069 0.000 0.810 373 A HN 0.393 nan 8.150 nan 0.000 0.446 374 K N -0.233 120.141 120.400 -0.043 0.000 2.097 374 K HA -0.124 4.197 4.320 0.001 0.000 0.205 374 K C 2.124 178.706 176.600 -0.031 0.000 1.050 374 K CA 1.618 57.887 56.287 -0.030 0.000 0.938 374 K CB -0.119 32.368 32.500 -0.023 0.000 0.718 374 K HN 0.462 nan 8.250 nan 0.000 0.442 375 K N 0.198 120.576 120.400 -0.037 0.000 2.062 375 K HA -0.046 4.274 4.320 0.001 0.000 0.205 375 K C 1.439 178.015 176.600 -0.040 0.000 1.051 375 K CA 1.268 57.534 56.287 -0.035 0.000 0.941 375 K CB 0.113 32.591 32.500 -0.038 0.000 0.719 375 K HN 0.121 nan 8.250 nan 0.000 0.440 376 M N 1.106 120.676 119.600 -0.051 0.000 2.505 376 M HA 0.049 4.529 4.480 0.001 0.000 0.230 376 M C -0.032 176.242 176.300 -0.044 0.000 1.153 376 M CA -0.105 55.162 55.300 -0.055 0.000 0.997 376 M CB 0.026 32.580 32.600 -0.077 0.000 1.606 376 M HN 0.117 nan 8.290 nan 0.000 0.481 377 N N 3.120 121.798 118.700 -0.036 0.000 2.669 377 N HA -0.137 4.604 4.740 0.001 0.000 0.266 377 N C -1.340 174.153 175.510 -0.028 0.000 1.024 377 N CA 0.918 53.951 53.050 -0.028 0.000 0.766 377 N CB -0.117 38.356 38.487 -0.022 0.000 0.898 377 N HN 0.313 nan 8.380 nan 0.000 0.548 378 K N 1.404 121.785 120.400 -0.032 0.000 2.375 378 K HA 0.356 4.677 4.320 0.001 0.000 0.249 378 K C -0.301 176.286 176.600 -0.022 0.000 0.942 378 K CA -0.618 55.652 56.287 -0.029 0.000 0.806 378 K CB 1.410 33.885 32.500 -0.041 0.000 1.227 378 K HN 0.190 nan 8.250 nan 0.000 0.430 379 E N 1.186 121.378 120.200 -0.013 0.000 2.130 379 E HA 0.305 4.656 4.350 0.001 0.000 0.284 379 E C -1.038 175.562 176.600 -0.001 0.000 1.018 379 E CA -0.382 56.015 56.400 -0.005 0.000 0.817 379 E CB 1.108 30.808 29.700 -0.001 0.000 1.078 379 E HN 0.136 nan 8.360 nan 0.000 0.396 380 V N 3.788 123.705 119.914 0.005 0.000 2.577 380 V HA 0.296 4.416 4.120 0.001 0.000 0.303 380 V C -0.663 175.463 176.094 0.053 0.000 1.042 380 V CA -1.134 61.178 62.300 0.020 0.000 0.872 380 V CB 1.890 33.711 31.823 -0.004 0.000 0.998 380 V HN 0.549 nan 8.190 nan 0.000 0.423 381 N N 3.598 122.338 118.700 0.067 0.000 2.485 381 N HA 0.342 5.082 4.740 0.001 0.000 0.243 381 N C -1.179 174.420 175.510 0.148 0.000 0.987 381 N CA -0.346 52.754 53.050 0.084 0.000 0.940 381 N CB 0.694 39.208 38.487 0.045 0.000 1.122 381 N HN 0.510 nan 8.380 nan 0.000 0.509 382 F N 5.132 125.072 119.950 -0.017 0.000 2.424 382 F HA 0.512 5.040 4.527 0.001 0.000 0.356 382 F C -0.559 175.233 175.800 -0.013 0.000 1.110 382 F CA -1.187 56.799 58.000 -0.023 0.000 1.161 382 F CB 0.328 39.314 39.000 -0.023 0.000 1.115 382 F HN 0.371 nan 8.300 nan 0.000 0.507 383 I N 7.729 128.015 120.570 -0.474 0.000 2.389 383 I HA 0.324 4.495 4.170 0.001 0.000 0.288 383 I C -0.584 175.144 176.117 -0.647 0.000 0.999 383 I CA -0.486 60.542 61.300 -0.453 0.000 1.129 383 I CB 1.528 39.415 38.000 -0.187 0.000 1.288 383 I HN 0.446 nan 8.210 nan 0.000 0.444 384 M N 6.238 125.510 119.600 -0.546 0.000 2.364 384 M HA 0.572 5.053 4.480 0.001 0.000 0.334 384 M C -0.596 175.646 176.300 -0.098 0.000 1.107 384 M CA -0.512 54.578 55.300 -0.350 0.000 0.988 384 M CB 2.119 34.561 32.600 -0.264 0.000 1.673 384 M HN 0.491 nan 8.290 nan 0.000 0.441 385 R N 0.219 120.731 120.500 0.020 0.000 2.744 385 R HA 0.567 4.908 4.340 0.001 0.000 0.279 385 R C 0.386 176.763 176.300 0.128 0.000 0.977 385 R CA -0.508 55.624 56.100 0.053 0.000 0.906 385 R CB 1.969 32.283 30.300 0.023 0.000 1.197 385 R HN 1.014 nan 8.270 nan 0.000 0.463 386 G N 1.764 110.599 108.800 0.057 0.000 2.273 386 G HA2 -0.333 3.628 3.960 0.001 0.000 0.280 386 G HA3 -0.333 3.628 3.960 0.001 0.000 0.280 386 G C 0.598 175.480 174.900 -0.030 0.000 1.047 386 G CA 0.929 46.039 45.100 0.015 0.000 0.869 386 G HN 0.872 nan 8.290 nan 0.000 0.502 387 E N -1.019 119.175 120.200 -0.011 0.000 2.472 387 E HA -0.048 4.303 4.350 0.001 0.000 0.200 387 E C 0.978 177.474 176.600 -0.175 0.000 1.046 387 E CA 0.921 57.246 56.400 -0.125 0.000 0.871 387 E CB 0.024 29.727 29.700 0.003 0.000 0.806 387 E HN 0.366 nan 8.360 nan 0.000 0.533 388 D N 1.176 121.502 120.400 -0.125 0.000 2.348 388 D HA -0.005 4.636 4.640 0.001 0.000 0.211 388 D C -0.041 176.170 176.300 -0.149 0.000 0.998 388 D CA 0.448 54.377 54.000 -0.118 0.000 0.873 388 D CB 0.039 40.787 40.800 -0.088 0.000 0.925 388 D HN 0.044 nan 8.370 nan 0.000 0.524 389 T N 2.027 116.466 114.554 -0.192 0.000 2.908 389 T HA 0.030 4.380 4.350 0.001 0.000 0.301 389 T C 0.533 175.126 174.700 -0.179 0.000 1.019 389 T CA 0.306 62.244 62.100 -0.270 0.000 1.152 389 T CB 0.866 69.603 68.868 -0.219 0.000 0.966 389 T HN 0.049 nan 8.240 nan 0.000 0.540 390 E N 2.133 122.248 120.200 -0.143 0.000 2.248 390 E HA 0.719 5.070 4.350 0.001 0.000 0.272 390 E C -0.098 176.618 176.600 0.194 0.000 1.008 390 E CA -0.851 55.577 56.400 0.048 0.000 0.856 390 E CB 1.420 31.164 29.700 0.075 0.000 1.120 390 E HN 0.563 nan 8.360 nan 0.000 0.397 391 L N -1.543 119.726 121.223 0.076 0.000 2.568 391 L HA 0.559 4.900 4.340 0.001 0.000 0.257 391 L C -0.703 176.066 176.870 -0.168 0.000 1.024 391 L CA -1.291 53.564 54.840 0.026 0.000 0.854 391 L CB 1.820 43.959 42.059 0.134 0.000 1.460 391 L HN 0.320 nan 8.230 nan 0.000 0.409 392 D N 1.494 121.610 120.400 -0.473 0.000 2.493 392 D HA -0.015 4.626 4.640 0.001 0.000 0.240 392 D C 1.292 177.287 176.300 -0.508 0.000 1.142 392 D CA 0.279 53.838 54.000 -0.735 0.000 0.872 392 D CB 1.322 41.263 40.800 -1.431 0.000 1.173 392 D HN 0.741 nan 8.370 nan 0.000 0.467 393 R N 1.586 121.891 120.500 -0.324 0.000 2.241 393 R HA -0.123 4.217 4.340 0.001 0.000 0.224 393 R C 1.239 177.452 176.300 -0.144 0.000 1.101 393 R CA 1.536 57.515 56.100 -0.203 0.000 0.995 393 R CB -0.760 29.431 30.300 -0.182 0.000 0.870 393 R HN 0.429 nan 8.270 nan 0.000 0.463 394 T N -2.874 111.572 114.554 -0.181 0.000 3.129 394 T HA 0.140 4.491 4.350 0.001 0.000 0.251 394 T C 1.256 176.094 174.700 0.230 0.000 1.117 394 T CA 0.039 62.131 62.100 -0.014 0.000 1.034 394 T CB -0.255 68.605 68.868 -0.014 0.000 0.968 394 T HN 0.330 nan 8.240 nan 0.000 0.526 395 F N 0.187 120.119 119.950 -0.029 0.000 2.656 395 F HA 0.152 4.680 4.527 0.001 0.000 0.291 395 F C 2.327 178.139 175.800 0.020 0.000 1.122 395 F CA -0.541 57.457 58.000 -0.003 0.000 1.427 395 F CB 0.171 39.170 39.000 -0.001 0.000 1.125 395 F HN 0.017 nan 8.300 nan 0.000 0.583 396 V N 0.836 120.864 119.914 0.191 0.000 2.231 396 V HA -0.368 3.753 4.120 0.001 0.000 0.248 396 V C 2.234 178.399 176.094 0.117 0.000 1.054 396 V CA 2.396 64.772 62.300 0.126 0.000 1.015 396 V CB -0.577 31.269 31.823 0.039 0.000 0.638 396 V HN 0.344 nan 8.190 nan 0.000 0.444 397 E N -0.553 119.699 120.200 0.087 0.000 2.150 397 E HA -0.210 4.140 4.350 0.001 0.000 0.193 397 E C 2.165 178.818 176.600 0.089 0.000 0.985 397 E CA 1.169 57.615 56.400 0.077 0.000 0.814 397 E CB 0.006 29.736 29.700 0.051 0.000 0.752 397 E HN 0.702 nan 8.360 nan 0.000 0.466 398 E N -0.185 120.072 120.200 0.096 0.000 2.230 398 E HA -0.097 4.253 4.350 0.001 0.000 0.192 398 E C 1.599 178.244 176.600 0.076 0.000 0.987 398 E CA 0.277 56.721 56.400 0.072 0.000 0.841 398 E CB 0.215 29.945 29.700 0.050 0.000 0.783 398 E HN 0.210 nan 8.360 nan 0.000 0.481 399 I N 0.310 120.946 120.570 0.110 0.000 3.728 399 I HA 0.081 4.252 4.170 0.001 0.000 0.307 399 I C 1.745 177.988 176.117 0.209 0.000 1.276 399 I CA 0.317 61.695 61.300 0.129 0.000 1.285 399 I CB 0.121 38.204 38.000 0.139 0.000 1.038 399 I HN -0.019 nan 8.210 nan 0.000 0.445 400 G N -0.013 108.915 108.800 0.214 0.000 2.434 400 G HA2 -0.286 3.675 3.960 0.001 0.000 0.214 400 G HA3 -0.286 3.675 3.960 0.001 0.000 0.214 400 G C 1.503 176.589 174.900 0.309 0.000 1.202 400 G CA 0.835 46.113 45.100 0.296 0.000 0.788 400 G HN 0.478 nan 8.290 nan 0.000 0.539 401 E N 0.948 121.267 120.200 0.198 0.000 2.058 401 E HA -0.120 4.231 4.350 0.001 0.000 0.194 401 E C 0.045 176.738 176.600 0.155 0.000 0.997 401 E CA 1.298 57.796 56.400 0.164 0.000 0.801 401 E CB -0.366 29.396 29.700 0.103 0.000 0.746 401 E HN 0.325 nan 8.360 nan 0.000 0.450 402 P HA -0.151 nan 4.420 nan 0.000 0.215 402 P C 1.276 178.656 177.300 0.133 0.000 1.153 402 P CA 1.159 64.334 63.100 0.125 0.000 0.853 402 P CB -0.021 31.733 31.700 0.089 0.000 0.788 403 L N -1.572 119.735 121.223 0.139 0.000 2.056 403 L HA -0.150 4.191 4.340 0.001 0.000 0.207 403 L C 2.352 179.103 176.870 -0.198 0.000 1.078 403 L CA 0.957 55.822 54.840 0.042 0.000 0.749 403 L CB -0.982 41.206 42.059 0.215 0.000 0.901 403 L HN -0.000 nan 8.230 nan 0.000 0.433 404 L N -0.519 120.623 121.223 -0.134 0.000 2.079 404 L HA -0.271 4.070 4.340 0.001 0.000 0.210 404 L C 2.526 179.311 176.870 -0.142 0.000 1.081 404 L CA 1.896 56.571 54.840 -0.274 0.000 0.752 404 L CB -0.657 41.443 42.059 0.068 0.000 0.896 404 L HN 0.241 nan 8.230 nan 0.000 0.433 405 H N -0.801 118.224 119.070 -0.075 0.000 2.353 405 H HA -0.128 4.429 4.556 0.001 0.000 0.300 405 H C 2.053 177.352 175.328 -0.048 0.000 1.090 405 H CA 2.268 58.294 56.048 -0.038 0.000 1.327 405 H CB -0.152 29.618 29.762 0.014 0.000 1.383 405 H HN 0.400 nan 8.280 nan 0.000 0.508 406 L N -0.397 120.778 121.223 -0.079 0.000 2.083 406 L HA -0.170 4.170 4.340 0.001 0.000 0.209 406 L C 2.421 179.182 176.870 -0.182 0.000 1.083 406 L CA 0.990 55.767 54.840 -0.105 0.000 0.752 406 L CB -0.423 41.622 42.059 -0.024 0.000 0.899 406 L HN 0.304 nan 8.230 nan 0.000 0.433 407 L N -0.590 120.479 121.223 -0.257 0.000 2.056 407 L HA -0.193 4.147 4.340 0.001 0.000 0.207 407 L C 2.818 179.525 176.870 -0.273 0.000 1.078 407 L CA 1.154 55.814 54.840 -0.300 0.000 0.749 407 L CB -0.502 41.264 42.059 -0.488 0.000 0.901 407 L HN 0.216 nan 8.230 nan 0.000 0.433 408 R N 0.199 120.529 120.500 -0.283 0.000 2.096 408 R HA -0.159 4.181 4.340 0.001 0.000 0.235 408 R C 2.130 178.273 176.300 -0.260 0.000 1.127 408 R CA 1.425 57.370 56.100 -0.257 0.000 0.968 408 R CB -0.056 30.103 30.300 -0.235 0.000 0.861 408 R HN 0.352 nan 8.270 nan 0.000 0.440 409 N N 0.461 118.995 118.700 -0.276 0.000 2.120 409 N HA -0.125 4.615 4.740 0.001 0.000 0.188 409 N C 1.517 176.985 175.510 -0.070 0.000 1.024 409 N CA 1.535 54.507 53.050 -0.131 0.000 0.852 409 N CB -0.357 38.073 38.487 -0.095 0.000 1.003 409 N HN 0.304 nan 8.380 nan 0.000 0.424 410 A N 1.025 123.786 122.820 -0.098 0.000 1.877 410 A HA -0.068 4.252 4.320 0.001 0.000 0.216 410 A C 2.317 179.853 177.584 -0.081 0.000 1.186 410 A CA 1.034 53.031 52.037 -0.066 0.000 0.620 410 A CB -0.694 18.264 19.000 -0.070 0.000 0.822 410 A HN 0.237 nan 8.150 nan 0.000 0.443 411 I N -0.549 119.944 120.570 -0.128 0.000 2.252 411 I HA -0.190 3.981 4.170 0.001 0.000 0.245 411 I C 2.304 178.338 176.117 -0.138 0.000 1.102 411 I CA 1.662 62.885 61.300 -0.128 0.000 1.385 411 I CB -0.322 37.583 38.000 -0.159 0.000 1.064 411 I HN 0.344 nan 8.210 nan 0.000 0.414 412 D N 0.261 120.539 120.400 -0.203 0.000 2.107 412 D HA -0.166 4.475 4.640 0.001 0.000 0.204 412 D C 2.190 178.319 176.300 -0.286 0.000 0.978 412 D CA 1.624 55.441 54.000 -0.306 0.000 0.852 412 D CB -0.042 40.450 40.800 -0.514 0.000 1.008 412 D HN 0.297 nan 8.370 nan 0.000 0.458 413 H N -0.976 118.060 119.070 -0.057 0.000 2.547 413 H HA 0.265 4.822 4.556 0.001 0.000 0.272 413 H C 1.743 177.051 175.328 -0.033 0.000 0.971 413 H CA 0.891 56.916 56.048 -0.039 0.000 1.245 413 H CB 0.195 29.936 29.762 -0.034 0.000 1.440 413 H HN 0.213 nan 8.280 nan 0.000 0.540 414 G N 2.052 110.886 108.800 0.058 0.000 2.670 414 G HA2 0.019 3.980 3.960 0.001 0.000 0.219 414 G HA3 0.019 3.980 3.960 0.001 0.000 0.219 414 G C 0.713 175.618 174.900 0.007 0.000 1.342 414 G CA -0.230 44.886 45.100 0.027 0.000 0.902 414 G HN 0.039 nan 8.290 nan 0.000 0.553 415 I N 2.508 123.072 120.570 -0.010 0.000 2.741 415 I HA 0.087 4.257 4.170 0.001 0.000 0.288 415 I C -0.018 176.092 176.117 -0.012 0.000 1.192 415 I CA -0.210 61.084 61.300 -0.011 0.000 1.426 415 I CB -0.050 37.939 38.000 -0.019 0.000 1.367 415 I HN 0.307 nan 8.210 nan 0.000 0.563 416 E N 8.024 128.221 120.200 -0.005 0.000 2.318 416 E HA 0.392 4.742 4.350 0.001 0.000 0.265 416 E C -2.266 174.329 176.600 -0.008 0.000 1.069 416 E CA -1.552 54.845 56.400 -0.005 0.000 0.893 416 E CB -0.009 29.691 29.700 0.000 0.000 1.076 416 E HN 0.372 nan 8.360 nan 0.000 0.414 417 P HA -0.059 nan 4.420 nan 0.000 0.270 417 P C 0.385 177.681 177.300 -0.006 0.000 1.223 417 P CA -0.185 62.909 63.100 -0.010 0.000 0.785 417 P CB 0.640 32.334 31.700 -0.010 0.000 0.923 418 K N 2.405 122.802 120.400 -0.006 0.000 2.032 418 K HA -0.279 4.042 4.320 0.001 0.000 0.218 418 K C 1.805 178.404 176.600 -0.003 0.000 1.054 418 K CA 2.141 58.425 56.287 -0.004 0.000 0.941 418 K CB -0.361 32.137 32.500 -0.003 0.000 0.720 418 K HN 0.531 nan 8.250 nan 0.000 0.449 419 E N 0.635 120.833 120.200 -0.003 0.000 2.171 419 E HA -0.286 4.065 4.350 0.001 0.000 0.197 419 E C 1.819 178.419 176.600 -0.001 0.000 0.997 419 E CA 1.739 58.138 56.400 -0.002 0.000 0.810 419 E CB -0.351 29.348 29.700 -0.002 0.000 0.738 419 E HN 0.605 nan 8.360 nan 0.000 0.467 420 E N 0.506 120.705 120.200 -0.002 0.000 2.107 420 E HA -0.096 4.254 4.350 0.001 0.000 0.191 420 E C 2.251 178.851 176.600 0.000 0.000 0.982 420 E CA 0.370 56.770 56.400 -0.001 0.000 0.809 420 E CB 0.178 29.878 29.700 -0.001 0.000 0.756 420 E HN 0.105 nan 8.360 nan 0.000 0.459 421 R N 0.301 120.801 120.500 -0.000 0.000 2.081 421 R HA -0.091 4.249 4.340 0.001 0.000 0.235 421 R C 2.368 178.668 176.300 0.001 0.000 1.131 421 R CA 0.928 57.028 56.100 0.001 0.000 0.960 421 R CB -0.503 29.797 30.300 0.000 0.000 0.856 421 R HN 0.350 nan 8.270 nan 0.000 0.436 422 I N 0.680 121.250 120.570 0.000 0.000 2.315 422 I HA -0.197 3.974 4.170 0.001 0.000 0.248 422 I C 2.503 178.620 176.117 0.001 0.000 1.117 422 I CA 1.120 62.420 61.300 0.000 0.000 1.404 422 I CB -0.386 37.614 38.000 0.000 0.000 1.071 422 I HN 0.088 nan 8.210 nan 0.000 0.419 423 A N 0.676 123.496 122.820 0.000 0.000 1.969 423 A HA -0.168 4.152 4.320 0.001 0.000 0.218 423 A C 2.164 179.749 177.584 0.001 0.000 1.169 423 A CA 1.323 53.360 52.037 0.001 0.000 0.635 423 A CB -0.338 18.662 19.000 0.000 0.000 0.810 423 A HN 0.320 nan 8.150 nan 0.000 0.445 424 K N -1.071 119.329 120.400 0.001 0.000 2.487 424 K HA 0.184 4.505 4.320 0.001 0.000 0.192 424 K C 0.813 177.414 176.600 0.002 0.000 1.027 424 K CA 0.421 56.709 56.287 0.002 0.000 1.054 424 K CB -0.142 32.360 32.500 0.002 0.000 0.824 424 K HN 0.640 nan 8.250 nan 0.000 0.510 425 G N 2.434 111.234 108.800 0.001 0.000 2.256 425 G HA2 -0.282 3.678 3.960 0.001 0.000 0.272 425 G HA3 -0.282 3.678 3.960 0.001 0.000 0.272 425 G C -0.496 174.406 174.900 0.002 0.000 1.076 425 G CA 0.256 45.357 45.100 0.002 0.000 0.882 425 G HN 0.258 nan 8.290 nan 0.000 0.497 426 K N -0.344 120.057 120.400 0.002 0.000 2.295 426 K HA 0.571 4.892 4.320 0.001 0.000 0.239 426 K C -2.581 174.021 176.600 0.003 0.000 0.991 426 K CA -2.352 53.936 56.287 0.003 0.000 0.845 426 K CB 1.700 34.202 32.500 0.003 0.000 1.197 426 K HN -0.056 nan 8.250 nan 0.000 0.441 427 P HA 0.004 nan 4.420 nan 0.000 0.264 427 P C -2.201 175.101 177.300 0.004 0.000 1.193 427 P CA -0.871 62.231 63.100 0.004 0.000 0.763 427 P CB 0.238 31.941 31.700 0.005 0.000 0.810 428 P HA -0.150 nan 4.420 nan 0.000 0.216 428 P C 0.210 177.512 177.300 0.003 0.000 1.157 428 P CA 1.383 64.484 63.100 0.002 0.000 0.880 428 P CB -0.030 31.671 31.700 0.002 0.000 0.791 429 I N -0.527 120.046 120.570 0.005 0.000 2.371 429 I HA 0.228 4.399 4.170 0.001 0.000 0.290 429 I C 1.254 177.377 176.117 0.009 0.000 1.028 429 I CA -0.766 60.538 61.300 0.007 0.000 1.345 429 I CB 0.916 38.922 38.000 0.010 0.000 1.407 429 I HN -0.113 nan 8.210 nan 0.000 0.501 430 G N 3.831 112.636 108.800 0.009 0.000 2.503 430 G HA2 0.387 4.348 3.960 0.001 0.000 0.257 430 G HA3 0.387 4.348 3.960 0.001 0.000 0.257 430 G C -0.428 174.485 174.900 0.022 0.000 1.214 430 G CA -0.170 44.937 45.100 0.011 0.000 0.839 430 G HN 0.529 nan 8.290 nan 0.000 0.559 431 T N 1.851 116.420 114.554 0.025 0.000 2.786 431 T HA 0.398 4.748 4.350 0.001 0.000 0.283 431 T C -0.457 174.273 174.700 0.050 0.000 0.992 431 T CA -0.306 61.815 62.100 0.036 0.000 0.954 431 T CB 0.951 69.832 68.868 0.022 0.000 0.934 431 T HN 0.296 nan 8.240 nan 0.000 0.440 432 L N 5.800 127.082 121.223 0.097 0.000 2.319 432 L HA 0.621 4.962 4.340 0.001 0.000 0.281 432 L C -1.187 175.780 176.870 0.162 0.000 1.005 432 L CA -0.802 54.123 54.840 0.142 0.000 0.828 432 L CB 0.692 42.866 42.059 0.192 0.000 1.227 432 L HN 0.651 nan 8.230 nan 0.000 0.415 433 I N 5.648 126.261 120.570 0.072 0.000 2.362 433 I HA 0.293 4.464 4.170 0.001 0.000 0.289 433 I C -0.709 175.401 176.117 -0.011 0.000 0.994 433 I CA -0.652 60.641 61.300 -0.012 0.000 1.158 433 I CB 2.032 40.021 38.000 -0.018 0.000 1.315 433 I HN 0.406 nan 8.210 nan 0.000 0.451 434 L N 7.416 128.577 121.223 -0.104 0.000 2.313 434 L HA 0.701 5.042 4.340 0.001 0.000 0.283 434 L C -0.196 176.642 176.870 -0.054 0.000 1.013 434 L CA 0.262 55.038 54.840 -0.106 0.000 0.816 434 L CB 1.485 43.405 42.059 -0.233 0.000 1.236 434 L HN 0.718 nan 8.230 nan 0.000 0.419 435 S N 3.675 119.424 115.700 0.080 0.000 2.546 435 S HA 0.996 5.467 4.470 0.001 0.000 0.274 435 S C -0.928 173.839 174.600 0.279 0.000 1.121 435 S CA -0.272 58.037 58.200 0.182 0.000 0.887 435 S CB 1.673 64.927 63.200 0.090 0.000 1.094 435 S HN 1.137 nan 8.310 nan 0.000 0.474 436 A N 1.929 124.912 122.820 0.271 0.000 2.435 436 A HA 1.021 5.341 4.320 0.001 0.000 0.304 436 A C -0.363 177.272 177.584 0.086 0.000 1.064 436 A CA -1.066 51.086 52.037 0.191 0.000 0.727 436 A CB 1.488 20.558 19.000 0.117 0.000 1.284 436 A HN 1.378 nan 8.150 nan 0.000 0.415 437 R N 0.693 121.246 120.500 0.089 0.000 2.728 437 R HA 0.498 4.838 4.340 0.001 0.000 0.274 437 R C -1.655 174.749 176.300 0.174 0.000 1.030 437 R CA -0.866 55.270 56.100 0.060 0.000 0.876 437 R CB 0.786 31.123 30.300 0.062 0.000 1.259 437 R HN 0.743 nan 8.270 nan 0.000 0.468 438 H N -0.051 119.036 119.070 0.028 0.000 2.541 438 H HA 0.274 4.830 4.556 0.001 0.000 0.316 438 H C -1.077 174.266 175.328 0.025 0.000 1.043 438 H CA -0.655 55.409 56.048 0.027 0.000 1.232 438 H CB 1.860 31.634 29.762 0.020 0.000 1.406 438 H HN 0.484 nan 8.280 nan 0.000 0.469 439 E N 3.703 123.979 120.200 0.126 0.000 2.373 439 E HA 0.360 4.710 4.350 0.001 0.000 0.251 439 E C 0.018 176.641 176.600 0.037 0.000 0.923 439 E CA -0.121 56.323 56.400 0.073 0.000 0.798 439 E CB 0.804 30.541 29.700 0.062 0.000 1.303 439 E HN 1.002 nan 8.360 nan 0.000 0.412 440 G N 4.168 112.983 108.800 0.024 0.000 2.503 440 G HA2 -0.316 3.644 3.960 0.001 0.000 0.235 440 G HA3 -0.316 3.644 3.960 0.001 0.000 0.235 440 G C 0.275 175.161 174.900 -0.025 0.000 1.179 440 G CA 0.080 45.182 45.100 0.004 0.000 0.944 440 G HN 0.547 nan 8.290 nan 0.000 0.580 441 N N 2.265 120.947 118.700 -0.030 0.000 2.251 441 N HA 0.189 4.929 4.740 0.001 0.000 0.217 441 N C 0.126 175.594 175.510 -0.071 0.000 1.124 441 N CA 0.574 53.591 53.050 -0.054 0.000 0.843 441 N CB -0.239 38.231 38.487 -0.027 0.000 1.024 441 N HN 0.586 nan 8.380 nan 0.000 0.501 442 N N -1.099 117.565 118.700 -0.061 0.000 2.629 442 N HA 0.329 5.069 4.740 0.001 0.000 0.279 442 N C -1.260 174.237 175.510 -0.022 0.000 1.344 442 N CA -0.586 52.444 53.050 -0.034 0.000 0.789 442 N CB 1.408 39.901 38.487 0.010 0.000 1.508 442 N HN -0.286 nan 8.380 nan 0.000 0.516 443 V N 0.844 120.792 119.914 0.058 0.000 2.427 443 V HA 0.380 4.500 4.120 0.001 0.000 0.286 443 V C -0.083 176.092 176.094 0.134 0.000 1.034 443 V CA -0.749 61.651 62.300 0.168 0.000 0.893 443 V CB 1.604 33.555 31.823 0.214 0.000 0.982 443 V HN 0.370 nan 8.190 nan 0.000 0.452 444 V N 6.397 126.396 119.914 0.142 0.000 2.370 444 V HA 0.521 4.641 4.120 0.001 0.000 0.283 444 V C -0.204 175.972 176.094 0.137 0.000 1.023 444 V CA -0.348 62.020 62.300 0.113 0.000 0.857 444 V CB 1.489 33.367 31.823 0.093 0.000 0.985 444 V HN 0.665 nan 8.190 nan 0.000 0.443 445 I N 4.430 125.083 120.570 0.139 0.000 2.418 445 I HA 0.535 4.706 4.170 0.001 0.000 0.287 445 I C -0.195 176.002 176.117 0.135 0.000 1.008 445 I CA -0.416 60.995 61.300 0.185 0.000 1.104 445 I CB 1.884 40.020 38.000 0.227 0.000 1.264 445 I HN 0.592 nan 8.210 nan 0.000 0.438 446 E N 5.178 125.453 120.200 0.126 0.000 2.238 446 E HA 0.628 4.979 4.350 0.001 0.000 0.267 446 E C -1.356 175.280 176.600 0.060 0.000 0.887 446 E CA -0.831 55.618 56.400 0.082 0.000 0.769 446 E CB 3.329 33.070 29.700 0.068 0.000 1.187 446 E HN 0.242 nan 8.360 nan 0.000 0.416 447 V N 2.545 122.484 119.914 0.043 0.000 2.380 447 V HA 0.311 4.431 4.120 0.001 0.000 0.286 447 V C -0.529 175.579 176.094 0.023 0.000 1.015 447 V CA -0.610 61.702 62.300 0.020 0.000 0.834 447 V CB 1.359 33.182 31.823 0.000 0.000 1.009 447 V HN 0.678 nan 8.190 nan 0.000 0.428 448 E N 3.815 124.029 120.200 0.024 0.000 2.293 448 E HA 0.668 5.018 4.350 0.001 0.000 0.270 448 E C -1.668 174.946 176.600 0.022 0.000 0.879 448 E CA -0.641 55.771 56.400 0.021 0.000 0.756 448 E CB 2.553 32.266 29.700 0.021 0.000 1.208 448 E HN 0.888 nan 8.360 nan 0.000 0.428 449 D N 1.518 121.928 120.400 0.016 0.000 2.645 449 D HA 0.219 4.859 4.640 0.001 0.000 0.228 449 D C -0.866 175.441 176.300 0.012 0.000 1.148 449 D CA -0.751 53.258 54.000 0.015 0.000 0.860 449 D CB 1.457 42.261 40.800 0.006 0.000 1.548 449 D HN 0.333 nan 8.370 nan 0.000 0.460 450 D N 0.834 121.241 120.400 0.011 0.000 3.071 450 D HA 0.269 4.909 4.640 0.001 0.000 0.259 450 D C 0.627 176.931 176.300 0.007 0.000 1.331 450 D CA -0.644 53.361 54.000 0.009 0.000 0.861 450 D CB 0.115 40.920 40.800 0.009 0.000 1.059 450 D HN 0.470 nan 8.370 nan 0.000 0.486 451 G N 0.736 109.540 108.800 0.007 0.000 2.531 451 G HA2 0.161 4.122 3.960 0.001 0.000 0.253 451 G HA3 0.161 4.122 3.960 0.001 0.000 0.253 451 G C 0.977 175.881 174.900 0.008 0.000 1.439 451 G CA -0.769 44.335 45.100 0.006 0.000 1.056 451 G HN 0.289 nan 8.290 nan 0.000 0.555 452 R N -0.800 119.706 120.500 0.010 0.000 2.276 452 R HA 0.332 4.673 4.340 0.001 0.000 0.203 452 R C 1.027 177.331 176.300 0.008 0.000 1.017 452 R CA 0.614 56.720 56.100 0.010 0.000 1.010 452 R CB -0.611 29.696 30.300 0.012 0.000 0.900 452 R HN 1.316 nan 8.270 nan 0.000 0.469 453 G N 1.383 110.188 108.800 0.009 0.000 2.781 453 G HA2 -0.216 3.745 3.960 0.001 0.000 0.683 453 G HA3 -0.216 3.745 3.960 0.001 0.000 0.683 453 G C -0.457 174.443 174.900 0.000 0.000 1.390 453 G CA -0.435 44.667 45.100 0.003 0.000 0.850 453 G HN 0.211 nan 8.290 nan 0.000 0.557 454 I N 0.897 121.461 120.570 -0.011 0.000 2.598 454 I HA 0.071 4.241 4.170 0.001 0.000 0.284 454 I C 0.613 176.720 176.117 -0.016 0.000 1.140 454 I CA -0.023 61.263 61.300 -0.022 0.000 1.420 454 I CB 0.799 38.776 38.000 -0.039 0.000 1.387 454 I HN 0.501 nan 8.210 nan 0.000 0.553 455 D N 7.462 127.852 120.400 -0.016 0.000 2.398 455 D HA 0.006 4.647 4.640 0.001 0.000 0.250 455 D C 1.003 177.306 176.300 0.004 0.000 1.287 455 D CA 0.211 54.207 54.000 -0.005 0.000 0.992 455 D CB 0.602 41.398 40.800 -0.007 0.000 1.071 455 D HN 0.422 nan 8.370 nan 0.000 0.514 456 K N 2.295 122.698 120.400 0.005 0.000 2.097 456 K HA -0.173 4.147 4.320 0.001 0.000 0.206 456 K C 1.631 178.251 176.600 0.034 0.000 1.049 456 K CA 0.819 57.117 56.287 0.018 0.000 0.933 456 K CB 0.240 32.745 32.500 0.008 0.000 0.717 456 K HN 0.478 nan 8.250 nan 0.000 0.442 457 E N 1.501 121.714 120.200 0.022 0.000 2.077 457 E HA -0.231 4.119 4.350 0.001 0.000 0.193 457 E C 2.047 178.661 176.600 0.022 0.000 0.989 457 E CA 1.283 57.696 56.400 0.021 0.000 0.800 457 E CB 0.136 29.843 29.700 0.012 0.000 0.746 457 E HN 0.158 nan 8.360 nan 0.000 0.452 458 K N 0.449 120.861 120.400 0.020 0.000 2.097 458 K HA -0.127 4.194 4.320 0.001 0.000 0.205 458 K C 2.079 178.708 176.600 0.050 0.000 1.050 458 K CA 1.222 57.518 56.287 0.016 0.000 0.938 458 K CB -0.086 32.415 32.500 0.002 0.000 0.718 458 K HN 0.157 nan 8.250 nan 0.000 0.442 459 I N 1.108 121.733 120.570 0.092 0.000 2.226 459 I HA -0.277 3.894 4.170 0.001 0.000 0.245 459 I C 2.215 178.418 176.117 0.143 0.000 1.100 459 I CA 1.142 62.562 61.300 0.201 0.000 1.374 459 I CB -0.185 37.908 38.000 0.156 0.000 1.057 459 I HN 0.179 nan 8.210 nan 0.000 0.413 460 I N 0.399 121.020 120.570 0.085 0.000 2.286 460 I HA -0.284 3.887 4.170 0.001 0.000 0.248 460 I C 2.696 178.794 176.117 -0.031 0.000 1.115 460 I CA 1.363 62.680 61.300 0.029 0.000 1.392 460 I CB -0.418 37.618 38.000 0.061 0.000 1.065 460 I HN 0.178 nan 8.210 nan 0.000 0.418 461 R N 0.894 121.389 120.500 -0.008 0.000 2.081 461 R HA -0.147 4.194 4.340 0.001 0.000 0.235 461 R C 2.301 178.567 176.300 -0.056 0.000 1.131 461 R CA 1.268 57.350 56.100 -0.031 0.000 0.960 461 R CB -0.221 30.065 30.300 -0.023 0.000 0.856 461 R HN 0.362 nan 8.270 nan 0.000 0.436 462 K N 0.341 120.715 120.400 -0.043 0.000 2.057 462 K HA -0.039 4.281 4.320 0.001 0.000 0.206 462 K C 2.217 178.764 176.600 -0.089 0.000 1.050 462 K CA 1.164 57.385 56.287 -0.110 0.000 0.935 462 K CB -0.140 32.229 32.500 -0.218 0.000 0.715 462 K HN 0.124 nan 8.250 nan 0.000 0.439 463 A N 1.881 124.660 122.820 -0.069 0.000 1.873 463 A HA -0.203 4.118 4.320 0.001 0.000 0.218 463 A C 2.160 179.597 177.584 -0.244 0.000 1.193 463 A CA 1.532 53.375 52.037 -0.323 0.000 0.629 463 A CB -0.745 17.638 19.000 -1.028 0.000 0.826 463 A HN 0.184 nan 8.150 nan 0.000 0.447 464 I N -0.704 119.758 120.570 -0.180 0.000 2.163 464 I HA -0.282 3.888 4.170 0.001 0.000 0.243 464 I C 2.608 178.675 176.117 -0.084 0.000 1.085 464 I CA 1.896 63.131 61.300 -0.110 0.000 1.347 464 I CB -0.431 37.526 38.000 -0.072 0.000 1.044 464 I HN 0.559 nan 8.210 nan 0.000 0.408 465 E N 1.594 121.743 120.200 -0.085 0.000 2.160 465 E HA -0.237 4.114 4.350 0.001 0.000 0.195 465 E C 1.546 178.101 176.600 -0.076 0.000 0.991 465 E CA 1.239 57.593 56.400 -0.077 0.000 0.810 465 E CB 0.111 29.757 29.700 -0.089 0.000 0.742 465 E HN 0.439 nan 8.360 nan 0.000 0.466 466 K N -0.810 119.538 120.400 -0.085 0.000 2.437 466 K HA 0.123 4.444 4.320 0.001 0.000 0.198 466 K C 0.759 177.336 176.600 -0.038 0.000 1.024 466 K CA 0.390 56.640 56.287 -0.062 0.000 1.148 466 K CB 0.637 33.103 32.500 -0.056 0.000 0.860 466 K HN 0.279 nan 8.250 nan 0.000 0.515 467 G N 1.516 110.288 108.800 -0.046 0.000 2.168 467 G HA2 -0.286 3.674 3.960 0.001 0.000 0.257 467 G HA3 -0.286 3.674 3.960 0.001 0.000 0.257 467 G C 0.654 175.542 174.900 -0.020 0.000 0.997 467 G CA 0.243 45.326 45.100 -0.028 0.000 0.708 467 G HN 0.332 nan 8.290 nan 0.000 0.520 468 L N -1.116 120.077 121.223 -0.049 0.000 2.418 468 L HA 0.519 4.859 4.340 0.001 0.000 0.218 468 L C 1.276 178.141 176.870 -0.009 0.000 1.125 468 L CA 0.667 55.493 54.840 -0.023 0.000 0.835 468 L CB 0.206 42.217 42.059 -0.079 0.000 0.953 468 L HN 0.465 nan 8.230 nan 0.000 0.454 469 I N -1.673 118.859 120.570 -0.063 0.000 2.908 469 I HA 0.175 4.346 4.170 0.001 0.000 0.300 469 I C -1.529 174.578 176.117 -0.016 0.000 1.385 469 I CA -0.747 60.552 61.300 -0.003 0.000 1.004 469 I CB 2.599 40.614 38.000 0.025 0.000 1.309 469 I HN -0.208 nan 8.210 nan 0.000 0.449 470 D N 3.822 124.230 120.400 0.013 0.000 2.283 470 D HA 0.085 4.725 4.640 0.001 0.000 0.248 470 D C 0.699 177.004 176.300 0.007 0.000 1.072 470 D CA -0.015 53.989 54.000 0.006 0.000 0.929 470 D CB 1.945 42.753 40.800 0.013 0.000 1.182 470 D HN 0.677 nan 8.370 nan 0.000 0.433 471 E N 0.830 121.030 120.200 0.000 0.000 2.153 471 E HA -0.202 4.148 4.350 0.001 0.000 0.194 471 E C 1.522 178.130 176.600 0.013 0.000 0.988 471 E CA 1.751 58.153 56.400 0.003 0.000 0.811 471 E CB -0.458 29.240 29.700 -0.003 0.000 0.746 471 E HN 0.315 nan 8.360 nan 0.000 0.466 472 S N 0.047 115.755 115.700 0.013 0.000 2.469 472 S HA -0.101 4.370 4.470 0.001 0.000 0.238 472 S C 1.616 176.230 174.600 0.022 0.000 0.998 472 S CA 0.984 59.193 58.200 0.015 0.000 0.957 472 S CB -0.198 63.010 63.200 0.013 0.000 0.764 472 S HN 0.311 nan 8.310 nan 0.000 0.514 473 K N 0.324 120.743 120.400 0.032 0.000 2.353 473 K HA 0.417 4.737 4.320 0.001 0.000 0.195 473 K C 2.101 178.736 176.600 0.058 0.000 1.031 473 K CA 0.461 56.775 56.287 0.044 0.000 1.079 473 K CB 0.076 32.610 32.500 0.057 0.000 0.857 473 K HN 0.404 nan 8.250 nan 0.000 0.535 474 A N 1.601 124.453 122.820 0.054 0.000 1.930 474 A HA -0.065 4.256 4.320 0.001 0.000 0.217 474 A C 2.358 179.971 177.584 0.049 0.000 1.175 474 A CA 1.678 53.754 52.037 0.064 0.000 0.627 474 A CB -0.472 18.555 19.000 0.045 0.000 0.815 474 A HN 0.272 nan 8.150 nan 0.000 0.443 475 A N -0.231 122.608 122.820 0.032 0.000 1.948 475 A HA -0.132 4.189 4.320 0.001 0.000 0.220 475 A C 2.232 179.828 177.584 0.021 0.000 1.177 475 A CA 2.443 54.494 52.037 0.023 0.000 0.636 475 A CB -1.108 17.902 19.000 0.016 0.000 0.815 475 A HN 0.850 nan 8.150 nan 0.000 0.449 476 T N -2.675 111.893 114.554 0.022 0.000 3.105 476 T HA 0.479 4.830 4.350 0.001 0.000 0.253 476 T C 0.374 175.081 174.700 0.012 0.000 1.047 476 T CA -0.413 61.695 62.100 0.014 0.000 0.944 476 T CB -0.559 68.315 68.868 0.011 0.000 1.016 476 T HN 0.198 nan 8.240 nan 0.000 0.544 477 L N 3.558 124.796 121.223 0.024 0.000 2.525 477 L HA 0.217 4.558 4.340 0.001 0.000 0.278 477 L C 1.118 177.981 176.870 -0.012 0.000 1.218 477 L CA -0.427 54.419 54.840 0.011 0.000 0.878 477 L CB 0.284 42.373 42.059 0.051 0.000 1.127 477 L HN 0.403 nan 8.230 nan 0.000 0.492 478 S N 0.484 116.161 115.700 -0.039 0.000 2.632 478 S HA 0.136 4.607 4.470 0.001 0.000 0.267 478 S C 0.561 175.127 174.600 -0.057 0.000 1.276 478 S CA -0.797 57.377 58.200 -0.042 0.000 0.998 478 S CB 1.332 64.503 63.200 -0.049 0.000 0.953 478 S HN 0.604 nan 8.310 nan 0.000 0.547 479 D N 0.412 120.783 120.400 -0.047 0.000 2.178 479 D HA -0.074 4.567 4.640 0.001 0.000 0.201 479 D C 2.001 178.248 176.300 -0.087 0.000 0.980 479 D CA 1.218 55.186 54.000 -0.054 0.000 0.842 479 D CB -0.082 40.696 40.800 -0.038 0.000 0.948 479 D HN 0.490 nan 8.370 nan 0.000 0.472 480 Q N 0.189 119.936 119.800 -0.089 0.000 2.123 480 Q HA -0.071 4.269 4.340 0.001 0.000 0.199 480 Q C 1.944 177.832 176.000 -0.186 0.000 0.966 480 Q CA 0.768 56.506 55.803 -0.109 0.000 0.845 480 Q CB -0.015 28.680 28.738 -0.072 0.000 0.907 480 Q HN 0.514 nan 8.270 nan 0.000 0.439 481 E N 0.218 120.292 120.200 -0.210 0.000 2.150 481 E HA -0.100 4.251 4.350 0.001 0.000 0.193 481 E C 2.063 178.303 176.600 -0.601 0.000 0.985 481 E CA 0.541 56.726 56.400 -0.358 0.000 0.814 481 E CB 0.027 29.571 29.700 -0.261 0.000 0.752 481 E HN 0.312 nan 8.360 nan 0.000 0.466 482 I N 0.945 121.316 120.570 -0.333 0.000 2.133 482 I HA -0.275 3.896 4.170 0.001 0.000 0.238 482 I C 2.338 178.313 176.117 -0.238 0.000 1.074 482 I CA 1.025 62.210 61.300 -0.191 0.000 1.342 482 I CB -0.278 37.710 38.000 -0.020 0.000 1.053 482 I HN 0.110 nan 8.210 nan 0.000 0.404 483 L N 0.412 121.490 121.223 -0.241 0.000 2.127 483 L HA -0.227 4.114 4.340 0.001 0.000 0.211 483 L C 1.956 178.531 176.870 -0.492 0.000 1.089 483 L CA 1.494 56.151 54.840 -0.305 0.000 0.757 483 L CB -0.873 41.044 42.059 -0.237 0.000 0.899 483 L HN 0.318 nan 8.230 nan 0.000 0.434 484 N N -0.293 118.139 118.700 -0.448 0.000 2.443 484 N HA -0.128 4.613 4.740 0.001 0.000 0.184 484 N C 1.641 176.904 175.510 -0.411 0.000 1.037 484 N CA 0.811 53.619 53.050 -0.403 0.000 0.896 484 N CB -0.153 38.186 38.487 -0.246 0.000 0.959 484 N HN 0.227 nan 8.380 nan 0.000 0.442 485 F N -0.264 119.428 119.950 -0.430 0.000 2.216 485 F HA -0.136 4.392 4.527 0.001 0.000 0.300 485 F C 1.468 176.691 175.800 -0.961 0.000 1.085 485 F CA 0.151 57.804 58.000 -0.578 0.000 1.326 485 F CB 0.010 38.648 39.000 -0.604 0.000 1.027 485 F HN 0.065 nan 8.300 nan 0.000 0.497 486 L N -1.017 119.712 121.223 -0.823 0.000 2.349 486 L HA -0.209 4.132 4.340 0.001 0.000 0.220 486 L C 1.666 178.375 176.870 -0.269 0.000 1.130 486 L CA 1.691 56.107 54.840 -0.708 0.000 0.791 486 L CB -1.146 40.562 42.059 -0.586 0.000 0.918 486 L HN 0.148 nan 8.230 nan 0.000 0.444 487 F N -1.971 117.901 119.950 -0.131 0.000 2.754 487 F HA 0.103 4.630 4.527 0.001 0.000 0.297 487 F C 1.029 176.827 175.800 -0.004 0.000 1.122 487 F CA -0.709 57.264 58.000 -0.045 0.000 1.400 487 F CB 0.282 39.248 39.000 -0.056 0.000 1.117 487 F HN -0.320 nan 8.300 nan 0.000 0.587 488 V N 4.260 124.269 119.914 0.160 0.000 2.485 488 V HA 0.014 4.134 4.120 0.001 0.000 0.287 488 V C -1.789 174.418 176.094 0.188 0.000 1.022 488 V CA -1.604 60.796 62.300 0.167 0.000 1.067 488 V CB -0.033 31.902 31.823 0.188 0.000 0.967 488 V HN -0.095 nan 8.190 nan 0.000 0.479 489 P HA 0.120 nan 4.420 nan 0.000 0.264 489 P C 0.795 178.171 177.300 0.127 0.000 1.193 489 P CA 1.081 64.254 63.100 0.120 0.000 0.763 489 P CB 0.776 32.523 31.700 0.078 0.000 0.810 490 G N 2.351 111.223 108.800 0.119 0.000 2.141 490 G HA2 -0.332 3.629 3.960 0.001 0.000 0.242 490 G HA3 -0.332 3.629 3.960 0.001 0.000 0.242 490 G C 0.276 175.243 174.900 0.112 0.000 0.982 490 G CA 0.127 45.280 45.100 0.088 0.000 0.662 490 G HN 0.497 nan 8.290 nan 0.000 0.527 491 F N 2.448 122.413 119.950 0.025 0.000 2.179 491 F HA 0.291 4.818 4.527 0.001 0.000 0.292 491 F C 1.949 177.750 175.800 0.003 0.000 1.089 491 F CA 1.424 59.432 58.000 0.013 0.000 1.295 491 F CB -0.282 38.739 39.000 0.035 0.000 1.041 491 F HN 0.420 nan 8.300 nan 0.000 0.487 492 S N 0.098 115.851 115.700 0.088 0.000 2.579 492 S HA 0.090 4.561 4.470 0.001 0.000 0.275 492 S C 1.433 175.988 174.600 -0.076 0.000 1.345 492 S CA -0.075 58.118 58.200 -0.011 0.000 1.031 492 S CB 0.829 64.091 63.200 0.105 0.000 0.892 492 S HN 0.546 nan 8.310 nan 0.000 0.529 493 T N 0.684 115.186 114.554 -0.086 0.000 2.544 493 T HA 0.036 4.387 4.350 0.001 0.000 0.264 493 T C 0.838 175.518 174.700 -0.033 0.000 1.096 493 T CA 1.687 63.746 62.100 -0.068 0.000 1.181 493 T CB -1.250 67.594 68.868 -0.041 0.000 0.864 493 T HN 1.264 nan 8.240 nan 0.000 0.415 505 V N -2.146 117.687 119.914 -0.135 0.000 2.789 505 V HA 1.051 5.172 4.120 0.001 0.000 0.311 505 V C 0.321 176.096 176.094 -0.532 0.000 1.073 505 V CA 0.205 62.341 62.300 -0.273 0.000 0.921 505 V CB 1.322 32.969 31.823 -0.293 0.000 1.009 505 V HN 1.995 nan 8.190 nan 0.000 0.426 506 G N 1.889 110.484 108.800 -0.341 0.000 3.022 506 G HA2 0.515 4.475 3.960 0.001 0.000 0.284 506 G HA3 0.515 4.475 3.960 0.001 0.000 0.284 506 G C -0.010 174.904 174.900 0.024 0.000 1.375 506 G CA -0.415 44.595 45.100 -0.151 0.000 0.902 506 G HN 0.832 nan 8.290 nan 0.000 0.538 507 M N 0.734 120.461 119.600 0.211 0.000 2.213 507 M HA -0.026 4.455 4.480 0.001 0.000 0.263 507 M C 2.022 178.494 176.300 0.286 0.000 1.062 507 M CA 2.297 57.756 55.300 0.264 0.000 1.105 507 M CB -0.563 32.158 32.600 0.203 0.000 1.385 507 M HN 0.619 nan 8.290 nan 0.000 0.417 508 D N -1.082 119.454 120.400 0.227 0.000 2.144 508 D HA -0.123 4.517 4.640 0.001 0.000 0.200 508 D C 1.793 178.160 176.300 0.112 0.000 0.978 508 D CA 1.427 55.549 54.000 0.204 0.000 0.833 508 D CB -1.057 39.854 40.800 0.185 0.000 0.961 508 D HN 0.342 nan 8.370 nan 0.000 0.470 509 V N 0.526 120.477 119.914 0.061 0.000 2.591 509 V HA -0.133 3.988 4.120 0.001 0.000 0.249 509 V C 2.758 178.859 176.094 0.013 0.000 1.053 509 V CA 0.773 63.081 62.300 0.014 0.000 1.068 509 V CB -0.061 31.743 31.823 -0.032 0.000 0.689 509 V HN 0.106 nan 8.190 nan 0.000 0.462 510 V N 0.117 120.058 119.914 0.044 0.000 2.307 510 V HA -0.237 3.884 4.120 0.001 0.000 0.245 510 V C 2.541 178.629 176.094 -0.009 0.000 1.045 510 V CA 2.062 64.392 62.300 0.049 0.000 1.024 510 V CB -0.658 31.241 31.823 0.128 0.000 0.651 510 V HN 0.486 nan 8.190 nan 0.000 0.449 511 K N 0.543 120.927 120.400 -0.027 0.000 2.097 511 K HA -0.236 4.084 4.320 0.001 0.000 0.206 511 K C 1.981 178.497 176.600 -0.140 0.000 1.049 511 K CA 2.080 58.240 56.287 -0.211 0.000 0.933 511 K CB -0.362 31.916 32.500 -0.370 0.000 0.717 511 K HN 0.487 nan 8.250 nan 0.000 0.442 512 N N 0.268 118.931 118.700 -0.061 0.000 2.106 512 N HA -0.128 4.612 4.740 0.001 0.000 0.188 512 N C 1.755 177.231 175.510 -0.058 0.000 1.029 512 N CA 1.403 54.423 53.050 -0.050 0.000 0.848 512 N CB -0.026 38.452 38.487 -0.016 0.000 1.007 512 N HN -0.055 nan 8.380 nan 0.000 0.423 513 V N -0.222 119.663 119.914 -0.048 0.000 2.343 513 V HA -0.179 3.942 4.120 0.001 0.000 0.247 513 V C 2.253 178.290 176.094 -0.094 0.000 1.051 513 V CA 1.300 63.568 62.300 -0.053 0.000 1.036 513 V CB -0.494 31.312 31.823 -0.028 0.000 0.654 513 V HN 0.191 nan 8.190 nan 0.000 0.451 514 V N -0.190 119.660 119.914 -0.106 0.000 2.343 514 V HA -0.199 3.922 4.120 0.001 0.000 0.247 514 V C 2.605 178.606 176.094 -0.155 0.000 1.051 514 V CA 1.790 64.004 62.300 -0.144 0.000 1.036 514 V CB -0.596 31.140 31.823 -0.144 0.000 0.654 514 V HN 0.565 nan 8.190 nan 0.000 0.451 515 E N 0.743 120.862 120.200 -0.134 0.000 2.077 515 E HA -0.163 4.188 4.350 0.001 0.000 0.193 515 E C 2.465 179.007 176.600 -0.096 0.000 0.989 515 E CA 1.654 57.985 56.400 -0.114 0.000 0.800 515 E CB -0.564 29.076 29.700 -0.100 0.000 0.746 515 E HN 0.755 nan 8.360 nan 0.000 0.452 516 S N 0.409 116.057 115.700 -0.088 0.000 2.500 516 S HA -0.043 4.427 4.470 0.001 0.000 0.239 516 S C 1.786 176.330 174.600 -0.093 0.000 0.989 516 S CA 0.510 58.669 58.200 -0.069 0.000 0.951 516 S CB -0.260 62.910 63.200 -0.050 0.000 0.759 516 S HN 0.176 nan 8.310 nan 0.000 0.523 517 L N 0.880 122.001 121.223 -0.170 0.000 2.700 517 L HA 0.319 4.659 4.340 0.001 0.000 0.234 517 L C 0.648 177.390 176.870 -0.214 0.000 1.156 517 L CA -0.085 54.577 54.840 -0.298 0.000 0.946 517 L CB -0.818 40.870 42.059 -0.617 0.000 1.216 517 L HN 0.296 nan 8.230 nan 0.000 0.493 518 N N 0.888 119.518 118.700 -0.118 0.000 2.735 518 N HA -0.152 4.589 4.740 0.001 0.000 0.248 518 N C 0.037 175.501 175.510 -0.078 0.000 1.083 518 N CA 0.875 53.884 53.050 -0.069 0.000 0.703 518 N CB -0.652 37.824 38.487 -0.018 0.000 1.005 518 N HN 0.531 nan 8.380 nan 0.000 0.550 519 G N -1.979 106.751 108.800 -0.117 0.000 3.175 519 G HA2 0.777 4.738 3.960 0.001 0.000 0.255 519 G HA3 0.777 4.738 3.960 0.001 0.000 0.255 519 G C -0.763 174.076 174.900 -0.103 0.000 1.352 519 G CA 0.179 45.218 45.100 -0.101 0.000 1.037 519 G HN 0.759 nan 8.290 nan 0.000 0.556 520 S N -1.806 113.838 115.700 -0.093 0.000 2.627 520 S HA 0.781 5.252 4.470 0.001 0.000 0.283 520 S C -1.029 173.503 174.600 -0.113 0.000 1.127 520 S CA -0.724 57.409 58.200 -0.113 0.000 0.863 520 S CB 1.909 65.060 63.200 -0.082 0.000 1.121 520 S HN 1.078 nan 8.310 nan 0.000 0.479 521 I N 1.094 121.563 120.570 -0.168 0.000 2.769 521 I HA 0.744 4.914 4.170 0.001 0.000 0.298 521 I C -1.371 174.704 176.117 -0.070 0.000 1.128 521 I CA -0.364 60.856 61.300 -0.135 0.000 1.031 521 I CB 2.164 40.028 38.000 -0.226 0.000 1.235 521 I HN 1.100 nan 8.210 nan 0.000 0.423 522 S N 6.419 122.163 115.700 0.074 0.000 2.556 522 S HA 0.727 5.198 4.470 0.001 0.000 0.271 522 S C -0.991 173.723 174.600 0.191 0.000 1.135 522 S CA -0.801 57.497 58.200 0.163 0.000 0.858 522 S CB 1.803 65.050 63.200 0.079 0.000 1.114 522 S HN 0.522 nan 8.310 nan 0.000 0.468 523 I N 0.898 121.570 120.570 0.170 0.000 2.740 523 I HA 0.644 4.815 4.170 0.001 0.000 0.303 523 I C -0.359 175.773 176.117 0.025 0.000 1.044 523 I CA -0.546 60.801 61.300 0.078 0.000 1.064 523 I CB 2.164 40.156 38.000 -0.013 0.000 1.249 523 I HN 0.821 nan 8.210 nan 0.000 0.433 524 E N 3.132 123.340 120.200 0.012 0.000 2.290 524 E HA 0.609 4.959 4.350 0.001 0.000 0.274 524 E C -1.773 174.824 176.600 -0.005 0.000 0.889 524 E CA -0.356 56.045 56.400 0.002 0.000 0.760 524 E CB 2.199 31.906 29.700 0.012 0.000 1.206 524 E HN 0.547 nan 8.360 nan 0.000 0.419 525 S N 2.974 118.666 115.700 -0.013 0.000 2.542 525 S HA 0.300 4.771 4.470 0.001 0.000 0.276 525 S C -1.938 172.656 174.600 -0.011 0.000 1.148 525 S CA -0.690 57.503 58.200 -0.012 0.000 0.886 525 S CB 1.581 64.769 63.200 -0.021 0.000 1.109 525 S HN 0.589 nan 8.310 nan 0.000 0.458 526 E N 2.696 122.893 120.200 -0.006 0.000 2.246 526 E HA 0.322 4.672 4.350 0.001 0.000 0.266 526 E C -0.965 175.633 176.600 -0.003 0.000 0.880 526 E CA -0.729 55.668 56.400 -0.005 0.000 0.762 526 E CB 1.295 30.994 29.700 -0.002 0.000 1.180 526 E HN 0.617 nan 8.360 nan 0.000 0.416 527 K N 3.502 123.901 120.400 -0.003 0.000 2.530 527 K HA -0.124 4.196 4.320 0.001 0.000 0.280 527 K C -0.477 176.124 176.600 0.001 0.000 1.004 527 K CA 0.972 57.258 56.287 -0.001 0.000 1.071 527 K CB 0.215 32.715 32.500 -0.000 0.000 0.876 527 K HN 0.641 nan 8.250 nan 0.000 0.487 528 D N 2.159 122.560 120.400 0.003 0.000 3.006 528 D HA -0.187 4.453 4.640 0.001 0.000 0.208 528 D C 0.303 176.605 176.300 0.003 0.000 1.116 528 D CA 1.574 55.575 54.000 0.003 0.000 0.998 528 D CB -0.373 40.429 40.800 0.003 0.000 1.124 528 D HN 0.539 nan 8.370 nan 0.000 0.413 529 K N -0.150 120.251 120.400 0.003 0.000 2.262 529 K HA 0.500 4.821 4.320 0.001 0.000 0.200 529 K C 1.185 177.787 176.600 0.004 0.000 1.058 529 K CA 1.129 57.417 56.287 0.003 0.000 0.974 529 K CB 0.740 33.242 32.500 0.002 0.000 0.910 529 K HN 0.365 nan 8.250 nan 0.000 0.484 530 G N -1.100 107.703 108.800 0.004 0.000 2.357 530 G HA2 0.127 4.088 3.960 0.001 0.000 0.289 530 G HA3 0.127 4.088 3.960 0.001 0.000 0.289 530 G C -1.347 173.556 174.900 0.004 0.000 1.302 530 G CA -0.756 44.347 45.100 0.005 0.000 0.936 530 G HN -0.092 nan 8.290 nan 0.000 0.513 531 T N 0.294 114.851 114.554 0.006 0.000 2.933 531 T HA 0.662 5.012 4.350 0.001 0.000 0.305 531 T C -0.788 173.919 174.700 0.012 0.000 1.092 531 T CA -0.654 61.449 62.100 0.006 0.000 1.008 531 T CB 2.097 70.967 68.868 0.003 0.000 1.102 531 T HN 0.698 nan 8.240 nan 0.000 0.469 532 K N 2.478 122.888 120.400 0.016 0.000 2.507 532 K HA 0.664 4.984 4.320 0.001 0.000 0.252 532 K C -1.582 175.041 176.600 0.038 0.000 0.943 532 K CA -0.627 55.675 56.287 0.025 0.000 0.808 532 K CB 1.423 33.938 32.500 0.024 0.000 1.142 532 K HN 0.397 nan 8.250 nan 0.000 0.426 533 V N 3.161 123.103 119.914 0.048 0.000 2.417 533 V HA 0.379 4.500 4.120 0.001 0.000 0.291 533 V C -0.418 175.718 176.094 0.070 0.000 1.024 533 V CA -0.635 61.709 62.300 0.073 0.000 0.861 533 V CB 1.684 33.557 31.823 0.084 0.000 0.985 533 V HN 0.807 nan 8.190 nan 0.000 0.436 534 T N 6.372 120.970 114.554 0.073 0.000 2.792 534 T HA 0.672 5.022 4.350 0.001 0.000 0.280 534 T C -0.364 174.366 174.700 0.050 0.000 0.990 534 T CA -0.170 61.968 62.100 0.062 0.000 0.960 534 T CB 1.036 69.935 68.868 0.052 0.000 0.939 534 T HN 0.396 nan 8.240 nan 0.000 0.439 535 I N 3.506 124.107 120.570 0.053 0.000 2.406 535 I HA 0.459 4.630 4.170 0.001 0.000 0.290 535 I C 0.036 176.172 176.117 0.033 0.000 0.999 535 I CA -0.885 60.433 61.300 0.029 0.000 1.124 535 I CB 1.706 39.730 38.000 0.040 0.000 1.289 535 I HN 0.344 nan 8.210 nan 0.000 0.441 536 R N 7.113 127.616 120.500 0.004 0.000 2.393 536 R HA 0.704 5.045 4.340 0.001 0.000 0.315 536 R C -1.312 174.981 176.300 -0.012 0.000 0.952 536 R CA -0.719 55.388 56.100 0.013 0.000 0.842 536 R CB 1.875 32.179 30.300 0.007 0.000 1.163 536 R HN 0.494 nan 8.270 nan 0.000 0.450 537 L N 4.320 125.550 121.223 0.013 0.000 2.346 537 L HA 0.571 4.911 4.340 0.001 0.000 0.274 537 L C -2.105 174.813 176.870 0.079 0.000 1.007 537 L CA -2.532 52.304 54.840 -0.007 0.000 0.818 537 L CB 2.193 44.233 42.059 -0.032 0.000 1.284 537 L HN 0.337 nan 8.230 nan 0.000 0.424 538 P HA 0.094 nan 4.420 nan 0.000 0.271 538 P C 0.357 177.743 177.300 0.144 0.000 1.218 538 P CA -0.249 62.911 63.100 0.099 0.000 0.780 538 P CB 1.533 33.285 31.700 0.087 0.000 0.901 539 L N 0.894 122.130 121.223 0.021 0.000 2.127 539 L HA 0.025 4.366 4.340 0.001 0.000 0.203 539 L C 1.567 178.377 176.870 -0.100 0.000 1.080 539 L CA 1.469 56.273 54.840 -0.059 0.000 0.768 539 L CB -0.402 41.569 42.059 -0.147 0.000 0.924 539 L HN 0.551 nan 8.230 nan 0.000 0.444 540 T N 0.000 114.528 114.554 -0.043 0.000 3.816 540 T HA 0.000 4.351 4.350 0.001 0.000 0.228 540 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 540 T CB 0.000 68.903 68.868 0.059 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658