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 1i5c_1_A DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS TKEXXXXXXX DATA SEQUENCE RGVGMDVVKN 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 0.000 174.430 174.600 -0.283 0.000 1.055 353 S CA 0.000 58.073 58.200 -0.211 0.000 1.107 353 S CB 0.000 63.094 63.200 -0.177 0.000 0.593 354 H N 3.193 122.205 119.070 -0.097 0.000 2.680 354 H HA 0.395 4.960 4.556 0.015 0.000 0.260 354 H C 0.256 175.521 175.328 -0.105 0.000 1.328 354 H CA -0.160 55.836 56.048 -0.086 0.000 1.269 354 H CB 0.349 30.059 29.762 -0.086 0.000 1.446 354 H HN 0.459 nan 8.280 nan 0.000 0.527 355 M N 2.288 121.886 119.600 -0.004 0.000 2.359 355 M HA 0.401 4.890 4.480 0.015 0.000 0.322 355 M C 0.548 176.849 176.300 0.003 0.000 1.166 355 M CA -0.974 54.313 55.300 -0.022 0.000 1.067 355 M CB 1.948 34.540 32.600 -0.013 0.000 1.523 355 M HN 0.226 nan 8.290 nan 0.000 0.467 356 V N -0.774 119.148 119.914 0.014 0.000 3.087 356 V HA 0.698 4.827 4.120 0.015 0.000 0.306 356 V C -2.889 173.280 176.094 0.124 0.000 1.187 356 V CA -1.953 60.394 62.300 0.078 0.000 0.999 356 V CB 1.989 33.809 31.823 -0.005 0.000 1.049 356 V HN 0.700 nan 8.190 nan 0.000 0.431 357 P HA 0.270 nan 4.420 nan 0.000 0.271 357 P C 0.819 178.148 177.300 0.047 0.000 1.216 357 P CA 0.055 63.188 63.100 0.055 0.000 0.776 357 P CB 1.441 33.134 31.700 -0.011 0.000 0.881 358 I N 2.268 122.764 120.570 -0.123 0.000 3.083 358 I HA -0.226 3.953 4.170 0.015 0.000 0.273 358 I C 1.945 177.853 176.117 -0.348 0.000 1.297 358 I CA 0.989 62.134 61.300 -0.259 0.000 1.452 358 I CB -0.046 37.643 38.000 -0.518 0.000 1.078 358 I HN 0.344 nan 8.210 nan 0.000 0.484 359 S N 0.414 115.954 115.700 -0.266 0.000 2.419 359 S HA -0.214 4.265 4.470 0.015 0.000 0.235 359 S C 1.719 176.205 174.600 -0.190 0.000 1.019 359 S CA 0.971 59.034 58.200 -0.228 0.000 0.982 359 S CB -0.881 62.157 63.200 -0.270 0.000 0.789 359 S HN 0.449 nan 8.310 nan 0.000 0.490 360 F N 1.567 121.470 119.950 -0.079 0.000 2.269 360 F HA 0.020 4.555 4.527 0.014 0.000 0.301 360 F C 2.326 178.094 175.800 -0.053 0.000 1.082 360 F CA 0.588 58.557 58.000 -0.051 0.000 1.360 360 F CB -0.337 38.640 39.000 -0.038 0.000 1.041 360 F HN 0.106 nan 8.300 nan 0.000 0.512 361 V N -1.761 118.221 119.914 0.112 0.000 2.575 361 V HA -0.148 3.981 4.120 0.015 0.000 0.242 361 V C 1.999 178.069 176.094 -0.041 0.000 1.045 361 V CA 0.974 63.328 62.300 0.091 0.000 1.065 361 V CB -0.561 31.403 31.823 0.236 0.000 0.717 361 V HN 0.086 nan 8.190 nan 0.000 0.467 362 F N 0.925 120.756 119.950 -0.198 0.000 2.325 362 F HA 0.021 4.559 4.527 0.017 0.000 0.299 362 F C 2.337 177.997 175.800 -0.235 0.000 1.090 362 F CA 0.206 58.094 58.000 -0.188 0.000 1.392 362 F CB -1.247 37.789 39.000 0.060 0.000 1.053 362 F HN 0.183 nan 8.300 nan 0.000 0.521 363 N N 1.168 119.863 118.700 -0.008 0.000 2.060 363 N HA -0.241 4.508 4.740 0.015 0.000 0.195 363 N C 1.909 177.398 175.510 -0.034 0.000 1.028 363 N CA 1.720 54.752 53.050 -0.029 0.000 0.861 363 N CB -0.377 38.065 38.487 -0.075 0.000 1.029 363 N HN 0.418 nan 8.380 nan 0.000 0.428 364 R N -0.424 119.991 120.500 -0.142 0.000 2.307 364 R HA 0.074 4.423 4.340 0.015 0.000 0.199 364 R C 1.904 178.257 176.300 0.090 0.000 1.000 364 R CA 0.490 56.556 56.100 -0.057 0.000 1.023 364 R CB -0.689 29.561 30.300 -0.083 0.000 0.908 364 R HN 0.237 nan 8.270 nan 0.000 0.473 365 F N 1.777 121.800 119.950 0.122 0.000 2.146 365 F HA 0.020 4.557 4.527 0.016 0.000 0.298 365 F C -0.444 175.426 175.800 0.115 0.000 1.096 365 F CA -0.126 57.936 58.000 0.102 0.000 1.275 365 F CB -0.910 38.186 39.000 0.159 0.000 1.008 365 F HN 0.068 nan 8.300 nan 0.000 0.480 366 P HA -0.223 nan 4.420 nan 0.000 0.215 366 P C 1.365 178.764 177.300 0.165 0.000 1.157 366 P CA 1.702 65.034 63.100 0.387 0.000 0.874 366 P CB -0.164 31.712 31.700 0.293 0.000 0.790 367 R N -0.683 119.892 120.500 0.124 0.000 2.075 367 R HA -0.052 4.297 4.340 0.015 0.000 0.232 367 R C 2.180 178.502 176.300 0.036 0.000 1.126 367 R CA 1.600 57.741 56.100 0.068 0.000 0.963 367 R CB -0.567 29.769 30.300 0.060 0.000 0.858 367 R HN 0.133 nan 8.270 nan 0.000 0.435 368 M N -0.233 119.397 119.600 0.051 0.000 2.132 368 M HA -0.138 4.351 4.480 0.015 0.000 0.263 368 M C 2.186 178.436 176.300 -0.084 0.000 1.065 368 M CA 1.265 56.572 55.300 0.012 0.000 1.122 368 M CB 0.005 32.653 32.600 0.081 0.000 1.365 368 M HN 0.032 nan 8.290 nan 0.000 0.411 369 V N 0.152 119.957 119.914 -0.181 0.000 2.358 369 V HA -0.251 3.878 4.120 0.015 0.000 0.246 369 V C 2.405 178.391 176.094 -0.181 0.000 1.047 369 V CA 1.764 63.864 62.300 -0.333 0.000 1.035 369 V CB -0.812 30.540 31.823 -0.784 0.000 0.658 369 V HN 0.460 nan 8.190 nan 0.000 0.452 370 R N 0.173 120.620 120.500 -0.088 0.000 2.083 370 R HA -0.193 4.156 4.340 0.015 0.000 0.237 370 R C 2.074 178.351 176.300 -0.039 0.000 1.137 370 R CA 2.196 58.275 56.100 -0.034 0.000 0.951 370 R CB -0.348 29.958 30.300 0.010 0.000 0.851 370 R HN 0.525 nan 8.270 nan 0.000 0.434 371 D N 0.510 120.889 120.400 -0.035 0.000 2.117 371 D HA -0.160 4.489 4.640 0.015 0.000 0.198 371 D C 1.902 178.173 176.300 -0.047 0.000 0.982 371 D CA 0.772 54.754 54.000 -0.030 0.000 0.828 371 D CB -0.219 40.571 40.800 -0.018 0.000 0.967 371 D HN 0.152 nan 8.370 nan 0.000 0.464 372 L N 1.058 122.238 121.223 -0.072 0.000 2.046 372 L HA -0.082 4.268 4.340 0.015 0.000 0.208 372 L C 2.292 179.110 176.870 -0.087 0.000 1.077 372 L CA 1.361 56.148 54.840 -0.088 0.000 0.747 372 L CB -0.799 41.185 42.059 -0.126 0.000 0.896 372 L HN -0.039 nan 8.230 nan 0.000 0.432 373 A N -1.023 121.743 122.820 -0.091 0.000 1.933 373 A HA -0.269 4.060 4.320 0.015 0.000 0.218 373 A C 2.437 179.990 177.584 -0.051 0.000 1.175 373 A CA 1.964 53.956 52.037 -0.075 0.000 0.628 373 A CB -0.527 18.433 19.000 -0.068 0.000 0.814 373 A HN 0.429 nan 8.150 nan 0.000 0.444 374 K N -0.383 119.992 120.400 -0.042 0.000 2.097 374 K HA -0.173 4.156 4.320 0.015 0.000 0.205 374 K C 2.080 178.662 176.600 -0.030 0.000 1.050 374 K CA 1.696 57.965 56.287 -0.029 0.000 0.938 374 K CB -0.115 32.372 32.500 -0.021 0.000 0.718 374 K HN 0.277 nan 8.250 nan 0.000 0.442 375 K N 0.595 120.973 120.400 -0.036 0.000 2.097 375 K HA -0.032 4.298 4.320 0.015 0.000 0.205 375 K C 1.463 178.040 176.600 -0.039 0.000 1.050 375 K CA 1.475 57.741 56.287 -0.035 0.000 0.938 375 K CB 0.118 32.596 32.500 -0.038 0.000 0.718 375 K HN 0.178 nan 8.250 nan 0.000 0.442 376 M N 0.496 120.067 119.600 -0.049 0.000 2.419 376 M HA 0.103 4.592 4.480 0.015 0.000 0.252 376 M C -0.083 176.192 176.300 -0.041 0.000 1.143 376 M CA -0.121 55.148 55.300 -0.052 0.000 0.985 376 M CB 0.086 32.641 32.600 -0.074 0.000 1.489 376 M HN 0.134 nan 8.290 nan 0.000 0.484 377 N N 3.142 121.821 118.700 -0.034 0.000 2.667 377 N HA -0.141 4.608 4.740 0.015 0.000 0.263 377 N C -1.382 174.112 175.510 -0.026 0.000 1.038 377 N CA 0.841 53.876 53.050 -0.026 0.000 0.749 377 N CB -0.018 38.458 38.487 -0.020 0.000 0.892 377 N HN 0.307 nan 8.380 nan 0.000 0.546 378 K N 1.486 121.868 120.400 -0.031 0.000 2.375 378 K HA 0.351 4.680 4.320 0.015 0.000 0.249 378 K C -0.340 176.246 176.600 -0.023 0.000 0.942 378 K CA -0.524 55.746 56.287 -0.029 0.000 0.806 378 K CB 1.332 33.807 32.500 -0.042 0.000 1.227 378 K HN 0.222 nan 8.250 nan 0.000 0.430 379 E N 1.562 121.753 120.200 -0.014 0.000 2.081 379 E HA 0.310 4.669 4.350 0.015 0.000 0.281 379 E C -0.785 175.814 176.600 -0.002 0.000 0.986 379 E CA -0.602 55.794 56.400 -0.006 0.000 0.796 379 E CB 1.445 31.144 29.700 -0.001 0.000 1.085 379 E HN 0.101 nan 8.360 nan 0.000 0.398 380 V N 3.615 123.530 119.914 0.002 0.000 2.487 380 V HA 0.170 4.299 4.120 0.015 0.000 0.298 380 V C -0.301 175.825 176.094 0.054 0.000 1.028 380 V CA -1.052 61.258 62.300 0.016 0.000 0.860 380 V CB 1.704 33.519 31.823 -0.013 0.000 0.991 380 V HN 0.554 nan 8.190 nan 0.000 0.427 381 N N 4.064 122.804 118.700 0.066 0.000 2.500 381 N HA 0.265 5.014 4.740 0.015 0.000 0.236 381 N C -1.152 174.446 175.510 0.148 0.000 1.022 381 N CA -0.265 52.834 53.050 0.081 0.000 0.935 381 N CB 0.454 38.968 38.487 0.046 0.000 1.147 381 N HN 0.473 nan 8.380 nan 0.000 0.512 382 F N 5.240 125.180 119.950 -0.017 0.000 2.411 382 F HA 0.531 5.072 4.527 0.023 0.000 0.355 382 F C -0.631 175.162 175.800 -0.012 0.000 1.117 382 F CA -1.319 56.667 58.000 -0.023 0.000 1.139 382 F CB 0.354 39.339 39.000 -0.025 0.000 1.120 382 F HN 0.340 nan 8.300 nan 0.000 0.493 383 I N 7.367 127.687 120.570 -0.418 0.000 2.465 383 I HA 0.382 4.561 4.170 0.015 0.000 0.291 383 I C -0.643 175.102 176.117 -0.619 0.000 1.014 383 I CA -0.669 60.377 61.300 -0.423 0.000 1.093 383 I CB 1.922 39.819 38.000 -0.172 0.000 1.267 383 I HN 0.449 nan 8.210 nan 0.000 0.431 384 M N 5.882 125.187 119.600 -0.491 0.000 2.311 384 M HA 0.563 5.052 4.480 0.015 0.000 0.325 384 M C -0.781 175.471 176.300 -0.081 0.000 1.061 384 M CA -0.545 54.568 55.300 -0.312 0.000 0.957 384 M CB 2.418 34.873 32.600 -0.242 0.000 1.646 384 M HN 0.495 nan 8.290 nan 0.000 0.434 385 R N 0.257 120.774 120.500 0.028 0.000 2.750 385 R HA 0.613 4.962 4.340 0.015 0.000 0.281 385 R C 0.413 176.780 176.300 0.111 0.000 0.972 385 R CA -0.461 55.668 56.100 0.048 0.000 0.912 385 R CB 1.978 32.290 30.300 0.021 0.000 1.187 385 R HN 1.015 nan 8.270 nan 0.000 0.464 386 G N 1.733 110.561 108.800 0.047 0.000 2.246 386 G HA2 -0.295 3.674 3.960 0.015 0.000 0.273 386 G HA3 -0.295 3.674 3.960 0.015 0.000 0.273 386 G C 0.268 175.145 174.900 -0.038 0.000 1.055 386 G CA 0.469 45.573 45.100 0.007 0.000 0.851 386 G HN 0.732 nan 8.290 nan 0.000 0.500 387 E N -0.177 120.011 120.200 -0.020 0.000 2.401 387 E HA 0.013 4.372 4.350 0.015 0.000 0.199 387 E C 1.693 178.189 176.600 -0.174 0.000 1.023 387 E CA 1.010 57.337 56.400 -0.121 0.000 0.859 387 E CB 0.067 29.759 29.700 -0.013 0.000 0.780 387 E HN 0.485 nan 8.360 nan 0.000 0.523 388 D N -0.067 120.256 120.400 -0.127 0.000 2.349 388 D HA -0.011 4.638 4.640 0.015 0.000 0.215 388 D C -0.091 176.120 176.300 -0.148 0.000 1.016 388 D CA 0.395 54.322 54.000 -0.121 0.000 0.870 388 D CB 0.035 40.780 40.800 -0.092 0.000 0.917 388 D HN 0.019 nan 8.370 nan 0.000 0.524 389 T N 2.348 116.789 114.554 -0.189 0.000 2.831 389 T HA 0.020 4.379 4.350 0.015 0.000 0.291 389 T C 0.538 175.144 174.700 -0.156 0.000 0.981 389 T CA 0.249 62.195 62.100 -0.256 0.000 1.174 389 T CB 0.807 69.546 68.868 -0.214 0.000 0.929 389 T HN 0.038 nan 8.240 nan 0.000 0.532 390 E N 2.627 122.762 120.200 -0.109 0.000 2.313 390 E HA 0.614 4.974 4.350 0.015 0.000 0.272 390 E C 0.006 176.712 176.600 0.176 0.000 1.038 390 E CA -0.661 55.770 56.400 0.052 0.000 0.863 390 E CB 1.203 30.946 29.700 0.070 0.000 1.060 390 E HN 0.555 nan 8.360 nan 0.000 0.402 391 L N -1.258 120.013 121.223 0.079 0.000 2.479 391 L HA 0.563 4.912 4.340 0.015 0.000 0.255 391 L C -0.523 176.276 176.870 -0.118 0.000 1.026 391 L CA -1.294 53.568 54.840 0.037 0.000 0.842 391 L CB 1.855 43.992 42.059 0.129 0.000 1.444 391 L HN 0.253 nan 8.230 nan 0.000 0.409 392 D N 1.441 121.608 120.400 -0.388 0.000 2.520 392 D HA -0.017 4.632 4.640 0.015 0.000 0.243 392 D C 1.389 177.465 176.300 -0.374 0.000 1.160 392 D CA 0.344 53.998 54.000 -0.577 0.000 0.877 392 D CB 1.211 41.211 40.800 -1.333 0.000 1.150 392 D HN 0.735 nan 8.370 nan 0.000 0.494 393 R N 1.723 122.109 120.500 -0.189 0.000 2.159 393 R HA -0.172 4.177 4.340 0.015 0.000 0.237 393 R C 1.495 177.754 176.300 -0.067 0.000 1.131 393 R CA 1.745 57.777 56.100 -0.114 0.000 0.982 393 R CB -0.998 29.236 30.300 -0.110 0.000 0.868 393 R HN 0.459 nan 8.270 nan 0.000 0.453 394 T N -2.478 112.029 114.554 -0.079 0.000 3.113 394 T HA 0.038 4.398 4.350 0.015 0.000 0.263 394 T C 1.521 176.384 174.700 0.272 0.000 1.143 394 T CA 0.415 62.548 62.100 0.056 0.000 1.090 394 T CB -0.341 68.566 68.868 0.064 0.000 0.922 394 T HN 0.379 nan 8.240 nan 0.000 0.521 395 F N 0.620 120.582 119.950 0.020 0.000 2.473 395 F HA 0.088 4.625 4.527 0.016 0.000 0.294 395 F C 2.509 178.338 175.800 0.047 0.000 1.103 395 F CA -0.398 57.624 58.000 0.036 0.000 1.442 395 F CB -0.052 38.975 39.000 0.044 0.000 1.097 395 F HN 0.030 nan 8.300 nan 0.000 0.547 396 V N 0.355 120.402 119.914 0.223 0.000 2.250 396 V HA -0.324 3.805 4.120 0.015 0.000 0.250 396 V C 2.142 178.314 176.094 0.130 0.000 1.060 396 V CA 1.916 64.306 62.300 0.149 0.000 1.030 396 V CB -0.465 31.398 31.823 0.066 0.000 0.643 396 V HN 0.264 nan 8.190 nan 0.000 0.445 397 E N -0.566 119.695 120.200 0.101 0.000 2.358 397 E HA -0.109 4.251 4.350 0.015 0.000 0.195 397 E C 2.144 178.798 176.600 0.090 0.000 1.010 397 E CA 0.597 57.047 56.400 0.084 0.000 0.856 397 E CB 0.020 29.753 29.700 0.055 0.000 0.795 397 E HN 0.723 nan 8.360 nan 0.000 0.504 398 E N -0.021 120.239 120.200 0.100 0.000 2.216 398 E HA 0.088 4.447 4.350 0.015 0.000 0.192 398 E C 1.928 178.574 176.600 0.076 0.000 0.973 398 E CA 0.047 56.490 56.400 0.071 0.000 0.851 398 E CB 0.320 30.046 29.700 0.043 0.000 0.804 398 E HN 0.128 nan 8.360 nan 0.000 0.477 399 I N 0.739 121.375 120.570 0.110 0.000 3.226 399 I HA -0.005 4.174 4.170 0.015 0.000 0.277 399 I C 2.008 178.248 176.117 0.205 0.000 1.243 399 I CA 0.232 61.612 61.300 0.134 0.000 1.459 399 I CB 0.112 38.206 38.000 0.155 0.000 1.093 399 I HN 0.068 nan 8.210 nan 0.000 0.453 400 G N 0.613 109.541 108.800 0.213 0.000 2.480 400 G HA2 -0.251 3.718 3.960 0.015 0.000 0.216 400 G HA3 -0.251 3.718 3.960 0.015 0.000 0.216 400 G C 1.443 176.524 174.900 0.301 0.000 1.200 400 G CA 0.569 45.839 45.100 0.282 0.000 0.782 400 G HN 0.293 nan 8.290 nan 0.000 0.554 401 E N 0.964 121.282 120.200 0.197 0.000 2.077 401 E HA -0.065 4.295 4.350 0.015 0.000 0.193 401 E C 0.574 177.270 176.600 0.159 0.000 0.989 401 E CA 1.125 57.626 56.400 0.168 0.000 0.800 401 E CB -1.242 28.526 29.700 0.112 0.000 0.746 401 E HN 0.311 nan 8.360 nan 0.000 0.452 402 P HA -0.117 nan 4.420 nan 0.000 0.215 402 P C 1.691 179.074 177.300 0.139 0.000 1.153 402 P CA 1.006 64.185 63.100 0.131 0.000 0.853 402 P CB -0.066 31.692 31.700 0.097 0.000 0.788 403 L N -1.671 119.638 121.223 0.143 0.000 2.083 403 L HA -0.161 4.188 4.340 0.015 0.000 0.209 403 L C 2.344 179.129 176.870 -0.141 0.000 1.083 403 L CA 0.909 55.782 54.840 0.055 0.000 0.752 403 L CB -0.926 41.241 42.059 0.180 0.000 0.899 403 L HN 0.018 nan 8.230 nan 0.000 0.433 404 L N -0.438 120.742 121.223 -0.072 0.000 2.046 404 L HA -0.264 4.085 4.340 0.015 0.000 0.208 404 L C 2.544 179.346 176.870 -0.113 0.000 1.077 404 L CA 1.914 56.635 54.840 -0.198 0.000 0.747 404 L CB -0.705 41.402 42.059 0.080 0.000 0.896 404 L HN 0.232 nan 8.230 nan 0.000 0.432 405 H N -0.741 118.295 119.070 -0.056 0.000 2.352 405 H HA -0.146 4.408 4.556 -0.003 0.000 0.299 405 H C 2.065 177.367 175.328 -0.043 0.000 1.097 405 H CA 2.322 58.352 56.048 -0.029 0.000 1.311 405 H CB -0.199 29.575 29.762 0.020 0.000 1.377 405 H HN 0.400 nan 8.280 nan 0.000 0.504 406 L N -0.417 120.750 121.223 -0.095 0.000 2.083 406 L HA -0.162 4.187 4.340 0.015 0.000 0.209 406 L C 2.458 179.212 176.870 -0.194 0.000 1.083 406 L CA 0.877 55.645 54.840 -0.120 0.000 0.752 406 L CB -0.377 41.665 42.059 -0.028 0.000 0.899 406 L HN 0.314 nan 8.230 nan 0.000 0.433 407 L N -0.568 120.498 121.223 -0.262 0.000 2.056 407 L HA -0.197 4.152 4.340 0.015 0.000 0.207 407 L C 2.826 179.520 176.870 -0.295 0.000 1.078 407 L CA 1.138 55.787 54.840 -0.318 0.000 0.749 407 L CB -0.472 41.284 42.059 -0.505 0.000 0.901 407 L HN 0.245 nan 8.230 nan 0.000 0.433 408 R N 0.389 120.711 120.500 -0.296 0.000 2.073 408 R HA -0.179 4.170 4.340 0.015 0.000 0.234 408 R C 2.168 178.295 176.300 -0.290 0.000 1.134 408 R CA 1.735 57.671 56.100 -0.273 0.000 0.952 408 R CB -0.096 30.061 30.300 -0.238 0.000 0.850 408 R HN 0.321 nan 8.270 nan 0.000 0.433 409 N N 0.478 118.989 118.700 -0.316 0.000 2.104 409 N HA -0.177 4.572 4.740 0.015 0.000 0.190 409 N C 1.546 176.988 175.510 -0.113 0.000 1.024 409 N CA 1.686 54.626 53.050 -0.183 0.000 0.853 409 N CB -0.465 37.953 38.487 -0.114 0.000 1.008 409 N HN 0.367 nan 8.380 nan 0.000 0.424 410 A N 0.957 123.703 122.820 -0.124 0.000 1.877 410 A HA -0.082 4.247 4.320 0.015 0.000 0.216 410 A C 2.314 179.839 177.584 -0.100 0.000 1.186 410 A CA 1.100 53.087 52.037 -0.084 0.000 0.620 410 A CB -0.673 18.275 19.000 -0.086 0.000 0.822 410 A HN 0.261 nan 8.150 nan 0.000 0.443 411 I N -0.657 119.822 120.570 -0.151 0.000 2.353 411 I HA -0.165 4.014 4.170 0.015 0.000 0.248 411 I C 2.254 178.279 176.117 -0.153 0.000 1.119 411 I CA 1.602 62.815 61.300 -0.146 0.000 1.417 411 I CB -0.313 37.582 38.000 -0.175 0.000 1.078 411 I HN 0.335 nan 8.210 nan 0.000 0.421 412 D N 0.253 120.514 120.400 -0.232 0.000 2.146 412 D HA -0.152 4.497 4.640 0.015 0.000 0.209 412 D C 2.202 178.339 176.300 -0.272 0.000 0.973 412 D CA 1.573 55.381 54.000 -0.319 0.000 0.860 412 D CB -0.002 40.470 40.800 -0.546 0.000 1.015 412 D HN 0.282 nan 8.370 nan 0.000 0.465 413 H N -0.921 118.116 119.070 -0.056 0.000 2.520 413 H HA 0.277 4.836 4.556 0.006 0.000 0.279 413 H C 1.784 177.092 175.328 -0.033 0.000 0.990 413 H CA 0.959 56.984 56.048 -0.038 0.000 1.288 413 H CB -0.017 29.725 29.762 -0.033 0.000 1.446 413 H HN 0.217 nan 8.280 nan 0.000 0.538 414 G N 2.188 111.023 108.800 0.058 0.000 2.670 414 G HA2 0.020 3.989 3.960 0.015 0.000 0.219 414 G HA3 0.020 3.989 3.960 0.015 0.000 0.219 414 G C 0.693 175.597 174.900 0.006 0.000 1.342 414 G CA -0.221 44.895 45.100 0.027 0.000 0.902 414 G HN 0.047 nan 8.290 nan 0.000 0.553 415 I N 2.545 123.107 120.570 -0.014 0.000 2.828 415 I HA 0.066 4.245 4.170 0.015 0.000 0.292 415 I C -0.036 176.074 176.117 -0.013 0.000 1.206 415 I CA -0.184 61.107 61.300 -0.014 0.000 1.420 415 I CB -0.247 37.738 38.000 -0.026 0.000 1.368 415 I HN 0.315 nan 8.210 nan 0.000 0.556 416 E N 8.056 128.253 120.200 -0.005 0.000 2.318 416 E HA 0.410 4.769 4.350 0.015 0.000 0.265 416 E C -2.300 174.295 176.600 -0.008 0.000 1.069 416 E CA -1.692 54.705 56.400 -0.004 0.000 0.893 416 E CB -0.029 29.672 29.700 0.001 0.000 1.076 416 E HN 0.367 nan 8.360 nan 0.000 0.414 417 P HA -0.079 nan 4.420 nan 0.000 0.267 417 P C 0.339 177.636 177.300 -0.006 0.000 1.200 417 P CA -0.007 63.088 63.100 -0.009 0.000 0.772 417 P CB 0.607 32.303 31.700 -0.008 0.000 0.855 418 K N 2.746 123.143 120.400 -0.006 0.000 2.127 418 K HA -0.311 4.018 4.320 0.015 0.000 0.208 418 K C 1.984 178.582 176.600 -0.002 0.000 1.047 418 K CA 2.369 58.654 56.287 -0.003 0.000 0.927 418 K CB -0.337 32.161 32.500 -0.003 0.000 0.716 418 K HN 0.503 nan 8.250 nan 0.000 0.450 419 E N 1.076 121.274 120.200 -0.002 0.000 2.106 419 E HA -0.221 4.138 4.350 0.015 0.000 0.192 419 E C 1.693 178.293 176.600 -0.001 0.000 0.984 419 E CA 1.491 57.890 56.400 -0.002 0.000 0.806 419 E CB -0.553 29.145 29.700 -0.002 0.000 0.750 419 E HN 0.716 nan 8.360 nan 0.000 0.458 420 E N -0.280 119.920 120.200 -0.001 0.000 2.072 420 E HA -0.150 4.209 4.350 0.015 0.000 0.190 420 E C 2.409 179.010 176.600 0.001 0.000 0.982 420 E CA 0.737 57.137 56.400 0.000 0.000 0.803 420 E CB -0.041 29.659 29.700 0.000 0.000 0.755 420 E HN 0.463 nan 8.360 nan 0.000 0.453 421 R N 0.230 120.731 120.500 0.000 0.000 2.081 421 R HA -0.092 4.257 4.340 0.015 0.000 0.235 421 R C 2.479 178.779 176.300 0.001 0.000 1.131 421 R CA 1.470 57.570 56.100 0.001 0.000 0.960 421 R CB -0.296 30.005 30.300 0.001 0.000 0.856 421 R HN 0.305 nan 8.270 nan 0.000 0.436 422 I N 0.600 121.171 120.570 0.001 0.000 2.179 422 I HA -0.262 3.917 4.170 0.015 0.000 0.242 422 I C 2.557 178.674 176.117 0.001 0.000 1.088 422 I CA 1.254 62.554 61.300 0.001 0.000 1.357 422 I CB -0.439 37.561 38.000 0.001 0.000 1.051 422 I HN 0.203 nan 8.210 nan 0.000 0.409 423 A N 0.668 123.488 122.820 0.001 0.000 2.024 423 A HA -0.202 4.127 4.320 0.015 0.000 0.220 423 A C 2.169 179.754 177.584 0.001 0.000 1.164 423 A CA 1.501 53.538 52.037 0.001 0.000 0.643 423 A CB -0.403 18.598 19.000 0.001 0.000 0.806 423 A HN 0.385 nan 8.150 nan 0.000 0.451 424 K N -1.528 118.873 120.400 0.002 0.000 2.426 424 K HA 0.215 4.544 4.320 0.015 0.000 0.193 424 K C 0.958 177.559 176.600 0.002 0.000 1.028 424 K CA 0.455 56.743 56.287 0.002 0.000 1.047 424 K CB -0.011 32.491 32.500 0.002 0.000 0.821 424 K HN 0.652 nan 8.250 nan 0.000 0.513 425 G N 2.285 111.086 108.800 0.002 0.000 2.149 425 G HA2 -0.266 3.703 3.960 0.015 0.000 0.235 425 G HA3 -0.266 3.703 3.960 0.015 0.000 0.235 425 G C -0.344 174.557 174.900 0.002 0.000 1.018 425 G CA 0.105 45.207 45.100 0.002 0.000 0.728 425 G HN 0.227 nan 8.290 nan 0.000 0.508 426 K N -0.023 120.379 120.400 0.003 0.000 2.221 426 K HA 0.521 4.850 4.320 0.015 0.000 0.243 426 K C -2.629 173.972 176.600 0.003 0.000 0.968 426 K CA -2.248 54.040 56.287 0.003 0.000 0.846 426 K CB 1.899 34.401 32.500 0.003 0.000 1.141 426 K HN -0.077 nan 8.250 nan 0.000 0.434 427 P HA 0.003 nan 4.420 nan 0.000 0.266 427 P C -2.170 175.132 177.300 0.004 0.000 1.195 427 P CA -0.899 62.203 63.100 0.004 0.000 0.768 427 P CB 0.225 31.928 31.700 0.005 0.000 0.838 428 P HA -0.125 nan 4.420 nan 0.000 0.216 428 P C 0.228 177.529 177.300 0.002 0.000 1.153 428 P CA 1.319 64.420 63.100 0.002 0.000 0.858 428 P CB -0.018 31.683 31.700 0.002 0.000 0.789 429 I N -0.331 120.242 120.570 0.005 0.000 2.416 429 I HA 0.193 4.372 4.170 0.015 0.000 0.288 429 I C 1.217 177.339 176.117 0.009 0.000 1.051 429 I CA -0.595 60.709 61.300 0.007 0.000 1.375 429 I CB 0.834 38.840 38.000 0.010 0.000 1.407 429 I HN -0.089 nan 8.210 nan 0.000 0.516 430 G N 4.042 112.846 108.800 0.008 0.000 2.476 430 G HA2 0.508 4.477 3.960 0.015 0.000 0.286 430 G HA3 0.508 4.477 3.960 0.015 0.000 0.286 430 G C -0.555 174.358 174.900 0.021 0.000 1.177 430 G CA -0.206 44.900 45.100 0.010 0.000 0.870 430 G HN 0.513 nan 8.290 nan 0.000 0.528 431 T N 1.305 115.874 114.554 0.024 0.000 2.824 431 T HA 0.477 4.836 4.350 0.015 0.000 0.282 431 T C -0.650 174.081 174.700 0.051 0.000 0.993 431 T CA -0.349 61.774 62.100 0.039 0.000 0.967 431 T CB 1.303 70.187 68.868 0.027 0.000 0.960 431 T HN 0.306 nan 8.240 nan 0.000 0.441 432 L N 5.036 126.318 121.223 0.099 0.000 2.349 432 L HA 0.639 4.988 4.340 0.015 0.000 0.278 432 L C -1.363 175.612 176.870 0.175 0.000 0.996 432 L CA -0.865 54.057 54.840 0.136 0.000 0.825 432 L CB 0.893 43.048 42.059 0.160 0.000 1.243 432 L HN 0.662 nan 8.230 nan 0.000 0.412 433 I N 5.509 126.131 120.570 0.086 0.000 2.406 433 I HA 0.324 4.503 4.170 0.015 0.000 0.290 433 I C -0.875 175.247 176.117 0.010 0.000 0.999 433 I CA -0.751 60.556 61.300 0.011 0.000 1.124 433 I CB 2.131 40.127 38.000 -0.005 0.000 1.289 433 I HN 0.381 nan 8.210 nan 0.000 0.441 434 L N 7.216 128.396 121.223 -0.072 0.000 2.325 434 L HA 0.670 5.019 4.340 0.015 0.000 0.281 434 L C -0.180 176.668 176.870 -0.036 0.000 1.004 434 L CA 0.202 54.988 54.840 -0.089 0.000 0.823 434 L CB 1.415 43.342 42.059 -0.220 0.000 1.236 434 L HN 0.729 nan 8.230 nan 0.000 0.415 435 S N 3.701 119.453 115.700 0.088 0.000 2.595 435 S HA 1.028 5.507 4.470 0.015 0.000 0.281 435 S C -0.794 173.975 174.600 0.282 0.000 1.117 435 S CA -0.249 58.060 58.200 0.182 0.000 0.873 435 S CB 1.854 65.111 63.200 0.095 0.000 1.108 435 S HN 1.200 nan 8.310 nan 0.000 0.477 436 A N 1.373 124.346 122.820 0.254 0.000 2.515 436 A HA 0.995 5.324 4.320 0.015 0.000 0.298 436 A C -0.499 177.135 177.584 0.084 0.000 1.059 436 A CA -1.068 51.080 52.037 0.185 0.000 0.698 436 A CB 1.497 20.570 19.000 0.121 0.000 1.289 436 A HN 1.369 nan 8.150 nan 0.000 0.404 437 R N 0.750 121.301 120.500 0.085 0.000 2.741 437 R HA 0.482 4.831 4.340 0.015 0.000 0.276 437 R C -1.612 174.783 176.300 0.160 0.000 1.028 437 R CA -0.899 55.231 56.100 0.050 0.000 0.865 437 R CB 0.699 31.032 30.300 0.055 0.000 1.268 437 R HN 0.761 nan 8.270 nan 0.000 0.475 438 H N -0.257 118.828 119.070 0.026 0.000 2.467 438 H HA 0.317 4.882 4.556 0.015 0.000 0.326 438 H C -1.008 174.334 175.328 0.024 0.000 1.094 438 H CA -0.727 55.335 56.048 0.025 0.000 1.253 438 H CB 2.071 31.841 29.762 0.014 0.000 1.439 438 H HN 0.451 nan 8.280 nan 0.000 0.479 439 E N 1.920 122.196 120.200 0.128 0.000 2.244 439 E HA 0.301 4.660 4.350 0.015 0.000 0.260 439 E C 0.557 177.176 176.600 0.031 0.000 0.884 439 E CA 0.439 56.881 56.400 0.070 0.000 0.777 439 E CB 1.260 30.997 29.700 0.061 0.000 1.197 439 E HN 0.887 nan 8.360 nan 0.000 0.416 440 G N 4.936 113.750 108.800 0.023 0.000 3.099 440 G HA2 -0.434 3.535 3.960 0.015 0.000 0.331 440 G HA3 -0.434 3.535 3.960 0.015 0.000 0.331 440 G C 0.718 175.602 174.900 -0.025 0.000 1.216 440 G CA 0.847 45.948 45.100 0.002 0.000 0.977 440 G HN 0.622 nan 8.290 nan 0.000 0.600 441 N N 1.449 120.124 118.700 -0.042 0.000 2.307 441 N HA 0.205 4.954 4.740 0.015 0.000 0.248 441 N C -0.254 175.199 175.510 -0.095 0.000 1.322 441 N CA 0.219 53.220 53.050 -0.082 0.000 0.861 441 N CB 0.204 38.660 38.487 -0.053 0.000 1.303 441 N HN 0.511 nan 8.380 nan 0.000 0.498 442 N N -0.726 117.934 118.700 -0.067 0.000 2.457 442 N HA 0.409 5.158 4.740 0.015 0.000 0.290 442 N C -1.157 174.353 175.510 -0.000 0.000 1.232 442 N CA -0.456 52.581 53.050 -0.023 0.000 0.852 442 N CB 1.910 40.410 38.487 0.022 0.000 1.313 442 N HN -0.240 nan 8.380 nan 0.000 0.522 443 V N 1.232 121.196 119.914 0.083 0.000 2.384 443 V HA 0.335 4.464 4.120 0.015 0.000 0.287 443 V C -0.105 176.080 176.094 0.151 0.000 1.020 443 V CA -0.740 61.673 62.300 0.189 0.000 0.850 443 V CB 1.481 33.439 31.823 0.224 0.000 0.987 443 V HN 0.309 nan 8.190 nan 0.000 0.436 444 V N 6.893 126.896 119.914 0.149 0.000 2.398 444 V HA 0.520 4.649 4.120 0.015 0.000 0.286 444 V C -0.151 176.027 176.094 0.141 0.000 1.026 444 V CA -0.338 62.033 62.300 0.120 0.000 0.868 444 V CB 1.595 33.475 31.823 0.096 0.000 0.982 444 V HN 0.684 nan 8.190 nan 0.000 0.443 445 I N 4.630 125.287 120.570 0.144 0.000 2.406 445 I HA 0.511 4.690 4.170 0.015 0.000 0.290 445 I C -0.142 176.056 176.117 0.135 0.000 0.999 445 I CA -0.353 61.058 61.300 0.184 0.000 1.124 445 I CB 1.846 39.985 38.000 0.232 0.000 1.289 445 I HN 0.599 nan 8.210 nan 0.000 0.441 446 E N 5.259 125.535 120.200 0.126 0.000 2.238 446 E HA 0.618 4.977 4.350 0.015 0.000 0.267 446 E C -1.372 175.266 176.600 0.062 0.000 0.887 446 E CA -0.855 55.596 56.400 0.084 0.000 0.769 446 E CB 3.279 33.021 29.700 0.070 0.000 1.187 446 E HN 0.212 nan 8.360 nan 0.000 0.416 447 V N 2.492 122.433 119.914 0.045 0.000 2.380 447 V HA 0.281 4.410 4.120 0.015 0.000 0.286 447 V C -0.513 175.596 176.094 0.024 0.000 1.015 447 V CA -0.574 61.739 62.300 0.021 0.000 0.834 447 V CB 1.333 33.155 31.823 -0.001 0.000 1.009 447 V HN 0.673 nan 8.190 nan 0.000 0.428 448 E N 3.869 124.085 120.200 0.026 0.000 2.248 448 E HA 0.643 5.002 4.350 0.015 0.000 0.267 448 E C -1.520 175.095 176.600 0.024 0.000 0.877 448 E CA -0.636 55.778 56.400 0.024 0.000 0.759 448 E CB 2.332 32.047 29.700 0.025 0.000 1.182 448 E HN 0.888 nan 8.360 nan 0.000 0.418 449 D N 1.614 122.024 120.400 0.016 0.000 2.547 449 D HA 0.228 4.877 4.640 0.015 0.000 0.231 449 D C -0.716 175.592 176.300 0.012 0.000 1.099 449 D CA -0.744 53.264 54.000 0.015 0.000 0.901 449 D CB 1.430 42.232 40.800 0.003 0.000 1.478 449 D HN 0.333 nan 8.370 nan 0.000 0.471 450 D N 0.561 120.968 120.400 0.012 0.000 2.895 450 D HA 0.251 4.900 4.640 0.015 0.000 0.258 450 D C 0.702 177.007 176.300 0.007 0.000 1.311 450 D CA -0.647 53.359 54.000 0.010 0.000 0.843 450 D CB 0.061 40.867 40.800 0.010 0.000 1.055 450 D HN 0.467 nan 8.370 nan 0.000 0.486 451 G N 0.954 109.758 108.800 0.007 0.000 2.504 451 G HA2 0.132 4.101 3.960 0.015 0.000 0.257 451 G HA3 0.132 4.101 3.960 0.015 0.000 0.257 451 G C 1.023 175.928 174.900 0.008 0.000 1.451 451 G CA -0.606 44.498 45.100 0.006 0.000 1.059 451 G HN 0.294 nan 8.290 nan 0.000 0.550 452 R N -1.005 119.501 120.500 0.010 0.000 2.235 452 R HA 0.334 4.683 4.340 0.015 0.000 0.213 452 R C 1.045 177.351 176.300 0.009 0.000 1.059 452 R CA 0.660 56.766 56.100 0.010 0.000 0.997 452 R CB -0.595 29.713 30.300 0.013 0.000 0.884 452 R HN 1.371 nan 8.270 nan 0.000 0.462 453 G N 1.076 109.882 108.800 0.010 0.000 2.712 453 G HA2 -0.184 3.785 3.960 0.015 0.000 0.686 453 G HA3 -0.184 3.785 3.960 0.015 0.000 0.686 453 G C -0.487 174.415 174.900 0.003 0.000 1.321 453 G CA -0.464 44.639 45.100 0.005 0.000 0.813 453 G HN 0.198 nan 8.290 nan 0.000 0.599 454 I N 0.842 121.409 120.570 -0.005 0.000 2.648 454 I HA 0.092 4.271 4.170 0.015 0.000 0.284 454 I C 0.509 176.620 176.117 -0.010 0.000 1.153 454 I CA -0.014 61.278 61.300 -0.013 0.000 1.426 454 I CB 0.858 38.842 38.000 -0.027 0.000 1.381 454 I HN 0.516 nan 8.210 nan 0.000 0.571 455 D N 6.567 126.961 120.400 -0.011 0.000 2.402 455 D HA 0.062 4.711 4.640 0.015 0.000 0.235 455 D C 0.861 177.164 176.300 0.006 0.000 1.226 455 D CA -0.009 53.989 54.000 -0.004 0.000 0.918 455 D CB 0.685 41.480 40.800 -0.008 0.000 1.043 455 D HN 0.374 nan 8.370 nan 0.000 0.506 456 K N 2.215 122.620 120.400 0.009 0.000 2.211 456 K HA -0.140 4.189 4.320 0.015 0.000 0.203 456 K C 1.636 178.256 176.600 0.033 0.000 1.050 456 K CA 0.697 56.997 56.287 0.022 0.000 0.945 456 K CB 0.312 32.820 32.500 0.014 0.000 0.732 456 K HN 0.484 nan 8.250 nan 0.000 0.451 457 E N 1.722 121.934 120.200 0.020 0.000 2.051 457 E HA -0.252 4.107 4.350 0.015 0.000 0.192 457 E C 2.042 178.652 176.600 0.017 0.000 0.991 457 E CA 1.343 57.753 56.400 0.017 0.000 0.799 457 E CB 0.109 29.814 29.700 0.008 0.000 0.748 457 E HN 0.156 nan 8.360 nan 0.000 0.449 458 K N 0.424 120.832 120.400 0.014 0.000 2.097 458 K HA -0.131 4.198 4.320 0.015 0.000 0.206 458 K C 2.186 178.810 176.600 0.041 0.000 1.049 458 K CA 1.300 57.593 56.287 0.010 0.000 0.933 458 K CB -0.116 32.381 32.500 -0.005 0.000 0.717 458 K HN 0.187 nan 8.250 nan 0.000 0.442 459 I N 1.014 121.633 120.570 0.082 0.000 2.226 459 I HA -0.299 3.880 4.170 0.015 0.000 0.245 459 I C 2.238 178.421 176.117 0.110 0.000 1.100 459 I CA 1.202 62.610 61.300 0.181 0.000 1.374 459 I CB -0.223 37.869 38.000 0.153 0.000 1.057 459 I HN 0.200 nan 8.210 nan 0.000 0.413 460 I N 0.441 121.046 120.570 0.060 0.000 2.226 460 I HA -0.301 3.878 4.170 0.015 0.000 0.245 460 I C 2.730 178.822 176.117 -0.041 0.000 1.100 460 I CA 1.433 62.734 61.300 0.002 0.000 1.374 460 I CB -0.418 37.605 38.000 0.037 0.000 1.057 460 I HN 0.183 nan 8.210 nan 0.000 0.413 461 R N 0.798 121.288 120.500 -0.017 0.000 2.105 461 R HA -0.177 4.172 4.340 0.015 0.000 0.239 461 R C 2.298 178.564 176.300 -0.057 0.000 1.135 461 R CA 1.361 57.440 56.100 -0.035 0.000 0.967 461 R CB -0.227 30.057 30.300 -0.027 0.000 0.861 461 R HN 0.376 nan 8.270 nan 0.000 0.442 462 K N 0.159 120.531 120.400 -0.046 0.000 2.057 462 K HA -0.033 4.296 4.320 0.015 0.000 0.206 462 K C 2.198 178.753 176.600 -0.076 0.000 1.050 462 K CA 1.174 57.403 56.287 -0.096 0.000 0.935 462 K CB -0.113 32.287 32.500 -0.167 0.000 0.715 462 K HN 0.130 nan 8.250 nan 0.000 0.439 463 A N 1.613 124.387 122.820 -0.077 0.000 1.908 463 A HA -0.168 4.161 4.320 0.015 0.000 0.218 463 A C 2.111 179.558 177.584 -0.229 0.000 1.181 463 A CA 1.390 53.239 52.037 -0.313 0.000 0.627 463 A CB -0.624 17.777 19.000 -1.000 0.000 0.818 463 A HN 0.178 nan 8.150 nan 0.000 0.445 464 I N -0.810 119.662 120.570 -0.163 0.000 2.252 464 I HA -0.225 3.954 4.170 0.015 0.000 0.245 464 I C 2.565 178.637 176.117 -0.076 0.000 1.102 464 I CA 1.669 62.909 61.300 -0.101 0.000 1.385 464 I CB -0.394 37.566 38.000 -0.067 0.000 1.064 464 I HN 0.539 nan 8.210 nan 0.000 0.414 465 E N 1.867 122.020 120.200 -0.078 0.000 2.153 465 E HA -0.225 4.134 4.350 0.015 0.000 0.194 465 E C 1.612 178.171 176.600 -0.068 0.000 0.988 465 E CA 1.179 57.536 56.400 -0.070 0.000 0.811 465 E CB 0.127 29.779 29.700 -0.081 0.000 0.746 465 E HN 0.441 nan 8.360 nan 0.000 0.466 466 K N -0.685 119.668 120.400 -0.077 0.000 2.458 466 K HA 0.103 4.432 4.320 0.015 0.000 0.194 466 K C 0.864 177.444 176.600 -0.033 0.000 1.024 466 K CA 0.431 56.684 56.287 -0.056 0.000 1.108 466 K CB 0.535 33.005 32.500 -0.051 0.000 0.846 466 K HN 0.289 nan 8.250 nan 0.000 0.518 467 G N 1.690 110.466 108.800 -0.040 0.000 2.168 467 G HA2 -0.277 3.692 3.960 0.015 0.000 0.257 467 G HA3 -0.277 3.692 3.960 0.015 0.000 0.257 467 G C 0.623 175.514 174.900 -0.015 0.000 0.997 467 G CA 0.126 45.212 45.100 -0.024 0.000 0.708 467 G HN 0.322 nan 8.290 nan 0.000 0.520 468 L N -0.971 120.227 121.223 -0.040 0.000 2.492 468 L HA 0.530 4.879 4.340 0.015 0.000 0.223 468 L C 1.271 178.139 176.870 -0.003 0.000 1.132 468 L CA 0.690 55.519 54.840 -0.018 0.000 0.850 468 L CB 0.218 42.234 42.059 -0.072 0.000 0.966 468 L HN 0.502 nan 8.230 nan 0.000 0.454 469 I N -1.664 118.878 120.570 -0.046 0.000 2.842 469 I HA 0.155 4.334 4.170 0.015 0.000 0.296 469 I C -1.655 174.456 176.117 -0.010 0.000 1.538 469 I CA -0.790 60.513 61.300 0.005 0.000 0.994 469 I CB 2.447 40.470 38.000 0.039 0.000 1.372 469 I HN -0.232 nan 8.210 nan 0.000 0.478 470 D N 3.673 124.082 120.400 0.015 0.000 2.313 470 D HA 0.108 4.757 4.640 0.015 0.000 0.247 470 D C 0.819 177.124 176.300 0.008 0.000 1.094 470 D CA 0.115 54.120 54.000 0.008 0.000 0.925 470 D CB 1.667 42.476 40.800 0.015 0.000 1.188 470 D HN 0.623 nan 8.370 nan 0.000 0.430 471 E N 0.710 120.911 120.200 0.002 0.000 2.150 471 E HA -0.183 4.176 4.350 0.015 0.000 0.193 471 E C 1.492 178.100 176.600 0.013 0.000 0.985 471 E CA 1.817 58.219 56.400 0.003 0.000 0.814 471 E CB -0.508 29.191 29.700 -0.002 0.000 0.752 471 E HN 0.302 nan 8.360 nan 0.000 0.466 472 S N -0.301 115.407 115.700 0.013 0.000 2.447 472 S HA -0.122 4.357 4.470 0.015 0.000 0.233 472 S C 1.916 176.530 174.600 0.023 0.000 1.006 472 S CA 1.158 59.368 58.200 0.015 0.000 0.957 472 S CB -0.206 63.002 63.200 0.013 0.000 0.773 472 S HN 0.260 nan 8.310 nan 0.000 0.507 473 K N 1.169 121.588 120.400 0.032 0.000 2.361 473 K HA 0.477 4.806 4.320 0.015 0.000 0.194 473 K C 1.918 178.553 176.600 0.059 0.000 1.032 473 K CA 0.621 56.934 56.287 0.044 0.000 1.048 473 K CB -0.405 32.129 32.500 0.056 0.000 0.842 473 K HN 0.334 nan 8.250 nan 0.000 0.526 474 A N 0.755 123.609 122.820 0.055 0.000 1.930 474 A HA -0.011 4.319 4.320 0.015 0.000 0.217 474 A C 2.302 179.918 177.584 0.053 0.000 1.175 474 A CA 1.569 53.647 52.037 0.067 0.000 0.627 474 A CB -0.802 18.224 19.000 0.044 0.000 0.815 474 A HN 0.374 nan 8.150 nan 0.000 0.443 475 A N -0.252 122.588 122.820 0.034 0.000 1.972 475 A HA -0.088 4.241 4.320 0.015 0.000 0.219 475 A C 2.239 179.837 177.584 0.023 0.000 1.169 475 A CA 2.297 54.349 52.037 0.025 0.000 0.635 475 A CB -1.037 17.974 19.000 0.018 0.000 0.810 475 A HN 0.789 nan 8.150 nan 0.000 0.446 476 T N -2.528 112.041 114.554 0.025 0.000 3.086 476 T HA 0.426 4.785 4.350 0.015 0.000 0.250 476 T C 0.462 175.171 174.700 0.015 0.000 1.074 476 T CA -0.376 61.734 62.100 0.017 0.000 0.988 476 T CB -0.552 68.324 68.868 0.014 0.000 0.988 476 T HN 0.205 nan 8.240 nan 0.000 0.530 477 L N 3.659 124.898 121.223 0.027 0.000 2.525 477 L HA 0.203 4.552 4.340 0.015 0.000 0.278 477 L C 1.125 177.992 176.870 -0.005 0.000 1.218 477 L CA -0.479 54.370 54.840 0.016 0.000 0.878 477 L CB 0.215 42.309 42.059 0.058 0.000 1.127 477 L HN 0.386 nan 8.230 nan 0.000 0.492 478 S N 0.645 116.326 115.700 -0.031 0.000 2.645 478 S HA 0.125 4.604 4.470 0.015 0.000 0.266 478 S C 0.574 175.147 174.600 -0.045 0.000 1.258 478 S CA -0.776 57.404 58.200 -0.034 0.000 0.990 478 S CB 1.300 64.475 63.200 -0.041 0.000 0.967 478 S HN 0.602 nan 8.310 nan 0.000 0.556 479 D N 0.356 120.734 120.400 -0.038 0.000 2.117 479 D HA -0.080 4.569 4.640 0.015 0.000 0.197 479 D C 2.117 178.373 176.300 -0.073 0.000 0.987 479 D CA 1.301 55.276 54.000 -0.042 0.000 0.829 479 D CB -0.172 40.610 40.800 -0.030 0.000 0.961 479 D HN 0.487 nan 8.370 nan 0.000 0.460 480 Q N 0.329 120.083 119.800 -0.075 0.000 2.124 480 Q HA -0.120 4.229 4.340 0.015 0.000 0.202 480 Q C 2.034 177.936 176.000 -0.163 0.000 0.977 480 Q CA 0.909 56.655 55.803 -0.095 0.000 0.850 480 Q CB -0.133 28.567 28.738 -0.063 0.000 0.901 480 Q HN 0.528 nan 8.270 nan 0.000 0.429 481 E N 0.166 120.257 120.200 -0.182 0.000 2.106 481 E HA -0.111 4.248 4.350 0.015 0.000 0.192 481 E C 2.094 178.393 176.600 -0.501 0.000 0.984 481 E CA 0.586 56.797 56.400 -0.316 0.000 0.806 481 E CB -0.029 29.526 29.700 -0.243 0.000 0.750 481 E HN 0.316 nan 8.360 nan 0.000 0.458 482 I N 0.901 121.314 120.570 -0.262 0.000 2.142 482 I HA -0.288 3.891 4.170 0.015 0.000 0.240 482 I C 2.294 178.313 176.117 -0.162 0.000 1.078 482 I CA 1.071 62.306 61.300 -0.109 0.000 1.343 482 I CB -0.219 37.791 38.000 0.016 0.000 1.046 482 I HN 0.126 nan 8.210 nan 0.000 0.405 483 L N 0.319 121.421 121.223 -0.202 0.000 2.131 483 L HA -0.211 4.138 4.340 0.015 0.000 0.210 483 L C 2.228 178.825 176.870 -0.454 0.000 1.092 483 L CA 1.113 55.793 54.840 -0.267 0.000 0.759 483 L CB -0.769 41.165 42.059 -0.208 0.000 0.903 483 L HN 0.356 nan 8.230 nan 0.000 0.435 484 N N 0.042 118.485 118.700 -0.429 0.000 2.364 484 N HA -0.165 4.584 4.740 0.015 0.000 0.183 484 N C 1.849 177.099 175.510 -0.433 0.000 1.022 484 N CA 1.226 54.030 53.050 -0.410 0.000 0.883 484 N CB -0.101 38.219 38.487 -0.278 0.000 0.965 484 N HN 0.337 nan 8.380 nan 0.000 0.438 485 F N 0.695 120.392 119.950 -0.422 0.000 2.250 485 F HA -0.150 4.386 4.527 0.014 0.000 0.301 485 F C 1.804 177.016 175.800 -0.980 0.000 1.077 485 F CA 0.231 57.877 58.000 -0.591 0.000 1.348 485 F CB 0.031 38.657 39.000 -0.623 0.000 1.040 485 F HN -0.000 nan 8.300 nan 0.000 0.509 486 L N -1.242 119.526 121.223 -0.758 0.000 2.362 486 L HA -0.172 4.177 4.340 0.015 0.000 0.219 486 L C 1.555 178.276 176.870 -0.249 0.000 1.134 486 L CA 1.576 56.036 54.840 -0.634 0.000 0.807 486 L CB -1.039 40.718 42.059 -0.504 0.000 0.927 486 L HN 0.140 nan 8.230 nan 0.000 0.447 487 F N -1.872 118.008 119.950 -0.116 0.000 2.776 487 F HA 0.119 4.654 4.527 0.013 0.000 0.300 487 F C 0.919 176.720 175.800 0.001 0.000 1.116 487 F CA -0.682 57.297 58.000 -0.036 0.000 1.375 487 F CB 0.313 39.284 39.000 -0.048 0.000 1.109 487 F HN -0.306 nan 8.300 nan 0.000 0.585 488 V N 4.053 124.064 119.914 0.161 0.000 2.508 488 V HA 0.056 4.185 4.120 0.015 0.000 0.281 488 V C -1.802 174.407 176.094 0.192 0.000 1.041 488 V CA -1.806 60.595 62.300 0.168 0.000 1.016 488 V CB 0.133 32.066 31.823 0.183 0.000 0.984 488 V HN -0.095 nan 8.190 nan 0.000 0.478 489 P HA 0.090 nan 4.420 nan 0.000 0.262 489 P C 0.905 178.282 177.300 0.127 0.000 1.182 489 P CA 1.252 64.424 63.100 0.120 0.000 0.761 489 P CB 0.719 32.466 31.700 0.079 0.000 0.795 490 G N 2.735 111.604 108.800 0.115 0.000 2.175 490 G HA2 -0.359 3.610 3.960 0.015 0.000 0.244 490 G HA3 -0.359 3.610 3.960 0.015 0.000 0.244 490 G C 0.527 175.485 174.900 0.096 0.000 0.982 490 G CA 0.188 45.338 45.100 0.083 0.000 0.641 490 G HN 0.490 nan 8.290 nan 0.000 0.527 491 F N 2.965 122.930 119.950 0.025 0.000 2.186 491 F HA 0.206 4.745 4.527 0.020 0.000 0.299 491 F C 2.037 177.840 175.800 0.005 0.000 1.090 491 F CA 1.672 59.680 58.000 0.014 0.000 1.307 491 F CB -0.183 38.839 39.000 0.037 0.000 1.019 491 F HN 0.417 nan 8.300 nan 0.000 0.489 492 S N -0.149 115.610 115.700 0.099 0.000 2.608 492 S HA 0.123 4.602 4.470 0.015 0.000 0.261 492 S C 0.286 174.846 174.600 -0.067 0.000 1.314 492 S CA -0.570 57.643 58.200 0.022 0.000 0.992 492 S CB 0.512 63.764 63.200 0.085 0.000 0.935 492 S HN 0.158 nan 8.310 nan 0.000 0.564 493 T N 1.975 116.497 114.554 -0.053 0.000 2.817 493 T HA 0.363 4.722 4.350 0.015 0.000 0.295 493 T C 1.479 176.161 174.700 -0.030 0.000 0.958 493 T CA 0.223 62.290 62.100 -0.056 0.000 1.157 493 T CB 0.410 69.260 68.868 -0.029 0.000 0.898 493 T HN 0.866 nan 8.240 nan 0.000 0.536 494 K N 1.992 122.369 120.400 -0.038 0.000 2.675 494 K HA 0.091 4.420 4.320 0.015 0.000 0.195 494 K C 1.017 177.609 176.600 -0.014 0.000 1.036 494 K CA 1.549 57.821 56.287 -0.025 0.000 0.935 494 K CB -2.089 30.394 32.500 -0.029 0.000 0.779 494 K HN 1.014 nan 8.250 nan 0.000 0.494 504 G N 0.833 109.626 108.800 -0.013 0.000 2.594 504 G HA2 0.501 4.470 3.960 0.015 0.000 0.243 504 G HA3 0.501 4.470 3.960 0.015 0.000 0.243 504 G C 0.802 175.666 174.900 -0.060 0.000 1.229 504 G CA 0.463 45.547 45.100 -0.026 0.000 0.843 504 G HN 1.291 nan 8.290 nan 0.000 0.578 505 V N -0.104 119.744 119.914 -0.110 0.000 3.613 505 V HA 1.024 5.153 4.120 0.015 0.000 0.283 505 V C 0.866 176.757 176.094 -0.338 0.000 1.052 505 V CA -0.033 62.106 62.300 -0.268 0.000 0.937 505 V CB 0.627 32.212 31.823 -0.397 0.000 1.241 505 V HN 2.257 nan 8.190 nan 0.000 0.429 506 G N -1.477 106.911 108.800 -0.686 0.000 2.402 506 G HA2 0.127 4.096 3.960 0.015 0.000 0.666 506 G HA3 0.127 4.096 3.960 0.015 0.000 0.666 506 G C -0.528 174.353 174.900 -0.031 0.000 1.402 506 G CA -0.009 44.930 45.100 -0.267 0.000 0.920 506 G HN 1.329 nan 8.290 nan 0.000 0.651 507 M N 1.178 120.895 119.600 0.194 0.000 2.202 507 M HA -0.017 4.472 4.480 0.015 0.000 0.262 507 M C 2.262 178.724 176.300 0.271 0.000 1.063 507 M CA 2.953 58.413 55.300 0.267 0.000 1.097 507 M CB -0.460 32.288 32.600 0.246 0.000 1.382 507 M HN 0.735 nan 8.290 nan 0.000 0.413 508 D N -0.965 119.568 120.400 0.222 0.000 2.144 508 D HA -0.138 4.511 4.640 0.015 0.000 0.199 508 D C 1.820 178.189 176.300 0.114 0.000 0.984 508 D CA 1.587 55.709 54.000 0.203 0.000 0.834 508 D CB -1.094 39.818 40.800 0.186 0.000 0.955 508 D HN 0.348 nan 8.370 nan 0.000 0.465 509 V N 0.599 120.552 119.914 0.064 0.000 2.453 509 V HA -0.172 3.958 4.120 0.015 0.000 0.247 509 V C 2.864 178.971 176.094 0.021 0.000 1.048 509 V CA 0.986 63.298 62.300 0.020 0.000 1.049 509 V CB -0.244 31.566 31.823 -0.022 0.000 0.672 509 V HN 0.109 nan 8.190 nan 0.000 0.457 510 V N 0.169 120.113 119.914 0.049 0.000 2.287 510 V HA -0.289 3.840 4.120 0.015 0.000 0.248 510 V C 2.594 178.690 176.094 0.002 0.000 1.053 510 V CA 2.232 64.566 62.300 0.057 0.000 1.027 510 V CB -0.701 31.202 31.823 0.133 0.000 0.646 510 V HN 0.487 nan 8.190 nan 0.000 0.447 511 K N 0.504 120.897 120.400 -0.013 0.000 2.057 511 K HA -0.227 4.102 4.320 0.015 0.000 0.207 511 K C 2.001 178.529 176.600 -0.120 0.000 1.049 511 K CA 2.133 58.315 56.287 -0.176 0.000 0.931 511 K CB -0.557 31.755 32.500 -0.313 0.000 0.714 511 K HN 0.499 nan 8.250 nan 0.000 0.440 512 N N 0.311 118.980 118.700 -0.051 0.000 2.104 512 N HA -0.141 4.608 4.740 0.015 0.000 0.190 512 N C 1.758 177.237 175.510 -0.050 0.000 1.024 512 N CA 1.537 54.562 53.050 -0.041 0.000 0.853 512 N CB -0.050 38.431 38.487 -0.010 0.000 1.008 512 N HN -0.038 nan 8.380 nan 0.000 0.424 513 V N -0.398 119.490 119.914 -0.042 0.000 2.343 513 V HA -0.166 3.963 4.120 0.015 0.000 0.247 513 V C 2.241 178.282 176.094 -0.089 0.000 1.051 513 V CA 1.272 63.542 62.300 -0.049 0.000 1.036 513 V CB -0.440 31.368 31.823 -0.025 0.000 0.654 513 V HN 0.195 nan 8.190 nan 0.000 0.451 514 V N -0.215 119.640 119.914 -0.098 0.000 2.343 514 V HA -0.190 3.939 4.120 0.015 0.000 0.247 514 V C 2.575 178.587 176.094 -0.138 0.000 1.051 514 V CA 1.746 63.968 62.300 -0.130 0.000 1.036 514 V CB -0.581 31.166 31.823 -0.127 0.000 0.654 514 V HN 0.553 nan 8.190 nan 0.000 0.451 515 E N 0.581 120.708 120.200 -0.122 0.000 2.150 515 E HA -0.139 4.220 4.350 0.015 0.000 0.193 515 E C 2.476 179.025 176.600 -0.085 0.000 0.985 515 E CA 1.487 57.826 56.400 -0.103 0.000 0.814 515 E CB -0.432 29.212 29.700 -0.093 0.000 0.752 515 E HN 0.758 nan 8.360 nan 0.000 0.466 516 S N 0.320 115.970 115.700 -0.082 0.000 2.447 516 S HA -0.042 4.437 4.470 0.015 0.000 0.233 516 S C 1.825 176.373 174.600 -0.087 0.000 1.006 516 S CA 0.475 58.636 58.200 -0.065 0.000 0.957 516 S CB -0.268 62.902 63.200 -0.049 0.000 0.773 516 S HN 0.188 nan 8.310 nan 0.000 0.507 517 L N 1.493 122.621 121.223 -0.158 0.000 2.653 517 L HA 0.349 4.698 4.340 0.015 0.000 0.231 517 L C 0.971 177.739 176.870 -0.170 0.000 1.153 517 L CA -0.009 54.672 54.840 -0.265 0.000 0.933 517 L CB -0.894 40.819 42.059 -0.577 0.000 1.175 517 L HN 0.476 nan 8.230 nan 0.000 0.473 518 N N 0.306 118.949 118.700 -0.094 0.000 2.776 518 N HA -0.142 4.607 4.740 0.015 0.000 0.249 518 N C 0.349 175.824 175.510 -0.058 0.000 1.111 518 N CA 0.195 53.215 53.050 -0.049 0.000 0.711 518 N CB -0.367 38.119 38.487 -0.002 0.000 1.065 518 N HN 0.516 nan 8.380 nan 0.000 0.556 519 G N -0.849 107.894 108.800 -0.096 0.000 2.887 519 G HA2 0.658 4.628 3.960 0.015 0.000 0.277 519 G HA3 0.658 4.628 3.960 0.015 0.000 0.277 519 G C -1.097 173.751 174.900 -0.087 0.000 1.346 519 G CA 0.144 45.194 45.100 -0.084 0.000 1.058 519 G HN 0.230 nan 8.290 nan 0.000 0.535 520 S N -1.546 114.108 115.700 -0.078 0.000 2.569 520 S HA 0.729 5.208 4.470 0.015 0.000 0.280 520 S C -1.320 173.220 174.600 -0.100 0.000 1.111 520 S CA -0.706 57.437 58.200 -0.095 0.000 0.887 520 S CB 1.470 64.633 63.200 -0.062 0.000 1.095 520 S HN 0.778 nan 8.310 nan 0.000 0.476 521 I N 2.806 123.281 120.570 -0.159 0.000 2.619 521 I HA 0.682 4.861 4.170 0.015 0.000 0.292 521 I C -1.003 175.075 176.117 -0.064 0.000 1.100 521 I CA -0.206 61.014 61.300 -0.132 0.000 1.043 521 I CB 2.094 39.956 38.000 -0.230 0.000 1.239 521 I HN 0.855 nan 8.210 nan 0.000 0.420 522 S N 7.072 122.816 115.700 0.074 0.000 2.569 522 S HA 0.757 5.236 4.470 0.015 0.000 0.280 522 S C -0.959 173.754 174.600 0.189 0.000 1.111 522 S CA -0.757 57.536 58.200 0.156 0.000 0.887 522 S CB 1.994 65.242 63.200 0.080 0.000 1.095 522 S HN 0.515 nan 8.310 nan 0.000 0.476 523 I N 1.028 121.702 120.570 0.174 0.000 2.689 523 I HA 0.592 4.771 4.170 0.015 0.000 0.299 523 I C -0.426 175.710 176.117 0.032 0.000 1.059 523 I CA -0.504 60.849 61.300 0.089 0.000 1.055 523 I CB 2.234 40.246 38.000 0.020 0.000 1.243 523 I HN 0.837 nan 8.210 nan 0.000 0.425 524 E N 3.637 123.850 120.200 0.020 0.000 2.314 524 E HA 0.675 5.034 4.350 0.015 0.000 0.272 524 E C -1.683 174.917 176.600 0.000 0.000 0.884 524 E CA -0.411 55.994 56.400 0.008 0.000 0.753 524 E CB 2.303 32.012 29.700 0.016 0.000 1.213 524 E HN 0.533 nan 8.360 nan 0.000 0.432 525 S N 2.691 118.387 115.700 -0.007 0.000 2.556 525 S HA 0.273 4.752 4.470 0.015 0.000 0.280 525 S C -1.975 172.621 174.600 -0.006 0.000 1.141 525 S CA -0.701 57.495 58.200 -0.006 0.000 0.883 525 S CB 1.542 64.734 63.200 -0.014 0.000 1.103 525 S HN 0.597 nan 8.310 nan 0.000 0.453 526 E N 2.479 122.677 120.200 -0.002 0.000 2.246 526 E HA 0.348 4.707 4.350 0.015 0.000 0.266 526 E C -0.976 175.624 176.600 -0.000 0.000 0.880 526 E CA -0.736 55.663 56.400 -0.002 0.000 0.762 526 E CB 1.307 31.008 29.700 0.000 0.000 1.180 526 E HN 0.617 nan 8.360 nan 0.000 0.416 527 K N 3.664 124.063 120.400 -0.001 0.000 2.530 527 K HA -0.132 4.197 4.320 0.015 0.000 0.280 527 K C -0.409 176.192 176.600 0.002 0.000 1.004 527 K CA 1.001 57.288 56.287 0.001 0.000 1.071 527 K CB 0.212 32.712 32.500 0.001 0.000 0.876 527 K HN 0.632 nan 8.250 nan 0.000 0.487 528 D N 1.923 122.326 120.400 0.003 0.000 3.006 528 D HA -0.201 4.449 4.640 0.015 0.000 0.208 528 D C 0.383 176.685 176.300 0.004 0.000 1.116 528 D CA 1.636 55.638 54.000 0.004 0.000 0.998 528 D CB -0.369 40.433 40.800 0.003 0.000 1.124 528 D HN 0.570 nan 8.370 nan 0.000 0.413 529 K N -0.049 120.354 120.400 0.004 0.000 2.190 529 K HA 0.424 4.753 4.320 0.015 0.000 0.202 529 K C 1.186 177.790 176.600 0.006 0.000 1.045 529 K CA 1.196 57.486 56.287 0.005 0.000 0.976 529 K CB 0.646 33.149 32.500 0.004 0.000 0.849 529 K HN 0.334 nan 8.250 nan 0.000 0.468 530 G N -1.460 107.343 108.800 0.006 0.000 2.352 530 G HA2 0.181 4.150 3.960 0.015 0.000 0.283 530 G HA3 0.181 4.150 3.960 0.015 0.000 0.283 530 G C -1.411 173.493 174.900 0.007 0.000 1.308 530 G CA -0.778 44.327 45.100 0.007 0.000 0.892 530 G HN -0.097 nan 8.290 nan 0.000 0.504 531 T N 0.314 114.873 114.554 0.009 0.000 2.952 531 T HA 0.642 5.001 4.350 0.015 0.000 0.305 531 T C -0.923 173.787 174.700 0.015 0.000 1.064 531 T CA -0.628 61.478 62.100 0.009 0.000 1.008 531 T CB 2.023 70.896 68.868 0.008 0.000 1.078 531 T HN 0.682 nan 8.240 nan 0.000 0.459 532 K N 2.749 123.161 120.400 0.020 0.000 2.545 532 K HA 0.654 4.983 4.320 0.015 0.000 0.252 532 K C -1.534 175.091 176.600 0.042 0.000 0.948 532 K CA -0.594 55.711 56.287 0.029 0.000 0.827 532 K CB 1.328 33.845 32.500 0.028 0.000 1.128 532 K HN 0.392 nan 8.250 nan 0.000 0.429 533 V N 3.206 123.151 119.914 0.052 0.000 2.398 533 V HA 0.409 4.539 4.120 0.015 0.000 0.286 533 V C -0.390 175.749 176.094 0.075 0.000 1.026 533 V CA -0.576 61.770 62.300 0.077 0.000 0.868 533 V CB 1.722 33.597 31.823 0.087 0.000 0.982 533 V HN 0.811 nan 8.190 nan 0.000 0.443 534 T N 6.179 120.780 114.554 0.079 0.000 2.824 534 T HA 0.681 5.040 4.350 0.015 0.000 0.282 534 T C -0.431 174.305 174.700 0.059 0.000 0.993 534 T CA -0.215 61.926 62.100 0.068 0.000 0.967 534 T CB 1.268 70.170 68.868 0.058 0.000 0.960 534 T HN 0.389 nan 8.240 nan 0.000 0.441 535 I N 3.123 123.731 120.570 0.062 0.000 2.406 535 I HA 0.458 4.637 4.170 0.015 0.000 0.290 535 I C 0.027 176.172 176.117 0.047 0.000 0.999 535 I CA -0.858 60.467 61.300 0.041 0.000 1.124 535 I CB 1.754 39.785 38.000 0.052 0.000 1.289 535 I HN 0.330 nan 8.210 nan 0.000 0.441 536 R N 7.073 127.585 120.500 0.020 0.000 2.360 536 R HA 0.659 5.008 4.340 0.015 0.000 0.318 536 R C -1.298 175.011 176.300 0.015 0.000 0.950 536 R CA -0.669 55.449 56.100 0.030 0.000 0.837 536 R CB 1.666 31.978 30.300 0.020 0.000 1.165 536 R HN 0.492 nan 8.270 nan 0.000 0.458 537 L N 4.635 125.887 121.223 0.048 0.000 2.329 537 L HA 0.565 4.914 4.340 0.015 0.000 0.279 537 L C -2.078 174.866 176.870 0.124 0.000 1.014 537 L CA -2.424 52.448 54.840 0.053 0.000 0.814 537 L CB 2.037 44.141 42.059 0.075 0.000 1.257 537 L HN 0.326 nan 8.230 nan 0.000 0.424 538 P HA 0.136 nan 4.420 nan 0.000 0.279 538 P C 0.387 177.794 177.300 0.178 0.000 1.239 538 P CA -0.342 62.832 63.100 0.124 0.000 0.789 538 P CB 1.608 33.367 31.700 0.098 0.000 0.933 539 L N 1.496 122.746 121.223 0.046 0.000 2.179 539 L HA 0.028 4.377 4.340 0.015 0.000 0.208 539 L C 1.334 178.174 176.870 -0.051 0.000 1.096 539 L CA 1.402 56.222 54.840 -0.034 0.000 0.779 539 L CB -0.325 41.659 42.059 -0.125 0.000 0.922 539 L HN 0.586 nan 8.230 nan 0.000 0.443 540 T N 0.000 114.546 114.554 -0.014 0.000 3.816 540 T HA 0.000 4.359 4.350 0.015 0.000 0.228 540 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 540 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658