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 2qse_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNX XXCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.625 174.600 0.041 0.000 1.055 305 S CA 0.000 58.230 58.200 0.050 0.000 1.107 305 S CB 0.000 63.206 63.200 0.009 0.000 0.593 306 L N 1.427 122.669 121.223 0.031 0.000 2.013 306 L HA 0.445 4.707 4.340 -0.129 0.000 0.212 306 L C 3.032 179.911 176.870 0.015 0.000 1.073 306 L CA 3.113 57.963 54.840 0.017 0.000 0.753 306 L CB -2.136 39.930 42.059 0.012 0.000 0.890 306 L HN 1.339 nan 8.230 nan 0.000 0.432 307 A N -0.779 122.058 122.820 0.028 0.000 1.902 307 A HA -0.055 4.187 4.320 -0.129 0.000 0.217 307 A C 2.328 179.907 177.584 -0.008 0.000 1.181 307 A CA 1.662 53.702 52.037 0.005 0.000 0.623 307 A CB -0.582 18.421 19.000 0.004 0.000 0.818 307 A HN 0.693 nan 8.150 nan 0.000 0.443 308 L N 0.402 121.630 121.223 0.008 0.000 2.291 308 L HA -0.097 4.166 4.340 -0.129 0.000 0.214 308 L C 2.680 179.547 176.870 -0.005 0.000 1.120 308 L CA 1.350 56.188 54.840 -0.002 0.000 0.799 308 L CB -0.412 41.656 42.059 0.015 0.000 0.925 308 L HN 0.615 nan 8.230 nan 0.000 0.446 309 S N -0.678 115.021 115.700 -0.002 0.000 2.486 309 S HA 0.097 4.489 4.470 -0.129 0.000 0.220 309 S C 0.920 175.510 174.600 -0.016 0.000 1.011 309 S CA -0.362 57.834 58.200 -0.007 0.000 0.921 309 S CB -0.368 62.830 63.200 -0.003 0.000 0.785 309 S HN 0.193 nan 8.310 nan 0.000 0.517 310 L N 3.545 124.756 121.223 -0.021 0.000 2.543 310 L HA 0.117 4.379 4.340 -0.129 0.000 0.285 310 L C 1.130 177.971 176.870 -0.049 0.000 1.236 310 L CA -0.053 54.768 54.840 -0.032 0.000 0.871 310 L CB 0.029 42.068 42.059 -0.034 0.000 1.121 310 L HN 0.376 nan 8.230 nan 0.000 0.501 311 T N -0.133 114.386 114.554 -0.059 0.000 2.828 311 T HA 0.304 4.577 4.350 -0.129 0.000 0.290 311 T C 1.272 175.882 174.700 -0.150 0.000 1.019 311 T CA -0.282 61.761 62.100 -0.094 0.000 1.031 311 T CB 1.418 70.234 68.868 -0.085 0.000 1.001 311 T HN 0.658 nan 8.240 nan 0.000 0.531 312 A N 1.281 123.944 122.820 -0.261 0.000 1.903 312 A HA -0.185 4.057 4.320 -0.129 0.000 0.219 312 A C 2.077 179.451 177.584 -0.350 0.000 1.191 312 A CA 2.084 53.866 52.037 -0.424 0.000 0.638 312 A CB -1.114 17.301 19.000 -0.974 0.000 0.823 312 A HN 0.922 nan 8.150 nan 0.000 0.451 313 D N -0.930 119.288 120.400 -0.305 0.000 2.178 313 D HA -0.105 4.457 4.640 -0.129 0.000 0.202 313 D C 2.210 178.482 176.300 -0.046 0.000 0.974 313 D CA 1.313 55.260 54.000 -0.087 0.000 0.841 313 D CB -0.299 40.499 40.800 -0.003 0.000 0.953 313 D HN 0.667 nan 8.370 nan 0.000 0.478 314 Q N -0.470 119.294 119.800 -0.060 0.000 2.172 314 Q HA -0.066 4.196 4.340 -0.129 0.000 0.200 314 Q C 2.017 177.997 176.000 -0.034 0.000 0.964 314 Q CA 0.670 56.452 55.803 -0.035 0.000 0.855 314 Q CB -0.015 28.703 28.738 -0.033 0.000 0.918 314 Q HN 0.152 nan 8.270 nan 0.000 0.444 315 M N 0.177 119.745 119.600 -0.054 0.000 2.067 315 M HA -0.151 4.251 4.480 -0.129 0.000 0.260 315 M C 1.902 178.185 176.300 -0.028 0.000 1.069 315 M CA 1.531 56.804 55.300 -0.045 0.000 1.117 315 M CB -0.335 32.229 32.600 -0.060 0.000 1.334 315 M HN 0.001 nan 8.290 nan 0.000 0.407 316 V N -0.158 119.742 119.914 -0.023 0.000 2.255 316 V HA -0.301 3.742 4.120 -0.129 0.000 0.247 316 V C 2.343 178.444 176.094 0.012 0.000 1.051 316 V CA 2.242 64.544 62.300 0.003 0.000 1.018 316 V CB -1.221 30.622 31.823 0.033 0.000 0.641 316 V HN 0.592 nan 8.190 nan 0.000 0.445 317 S N 0.255 115.962 115.700 0.012 0.000 2.370 317 S HA -0.209 4.184 4.470 -0.129 0.000 0.226 317 S C 2.221 176.832 174.600 0.019 0.000 1.033 317 S CA 1.460 59.672 58.200 0.020 0.000 1.011 317 S CB -0.614 62.596 63.200 0.017 0.000 0.852 317 S HN 0.668 nan 8.310 nan 0.000 0.457 318 A N 1.615 124.439 122.820 0.006 0.000 1.883 318 A HA -0.053 4.190 4.320 -0.129 0.000 0.217 318 A C 2.161 179.753 177.584 0.012 0.000 1.186 318 A CA 1.334 53.373 52.037 0.003 0.000 0.624 318 A CB -0.812 18.179 19.000 -0.014 0.000 0.822 318 A HN 0.455 nan 8.150 nan 0.000 0.444 319 L N -0.747 120.482 121.223 0.011 0.000 2.093 319 L HA -0.149 4.114 4.340 -0.129 0.000 0.208 319 L C 2.569 179.486 176.870 0.078 0.000 1.085 319 L CA 0.865 55.728 54.840 0.038 0.000 0.755 319 L CB -0.510 41.557 42.059 0.013 0.000 0.904 319 L HN 0.377 nan 8.230 nan 0.000 0.435 320 L N -0.505 120.752 121.223 0.056 0.000 2.046 320 L HA -0.223 4.040 4.340 -0.129 0.000 0.208 320 L C 2.207 179.127 176.870 0.084 0.000 1.077 320 L CA 1.109 55.991 54.840 0.070 0.000 0.747 320 L CB -0.613 41.480 42.059 0.057 0.000 0.896 320 L HN 0.266 nan 8.230 nan 0.000 0.432 321 D N 0.306 120.747 120.400 0.069 0.000 2.144 321 D HA -0.137 4.425 4.640 -0.129 0.000 0.199 321 D C 2.133 178.490 176.300 0.095 0.000 0.984 321 D CA 1.415 55.457 54.000 0.070 0.000 0.834 321 D CB -0.003 40.826 40.800 0.050 0.000 0.955 321 D HN 0.296 nan 8.370 nan 0.000 0.465 322 A N 0.756 123.645 122.820 0.115 0.000 2.168 322 A HA -0.082 4.161 4.320 -0.129 0.000 0.215 322 A C 0.963 178.734 177.584 0.313 0.000 1.152 322 A CA 0.343 52.485 52.037 0.175 0.000 0.716 322 A CB -0.113 18.954 19.000 0.111 0.000 0.794 322 A HN -0.029 nan 8.150 nan 0.000 0.465 323 E N 1.515 121.855 120.200 0.234 0.000 2.502 323 E HA 0.107 4.379 4.350 -0.129 0.000 0.261 323 E C -2.076 174.599 176.600 0.125 0.000 0.974 323 E CA -1.097 55.407 56.400 0.172 0.000 0.936 323 E CB 0.268 30.040 29.700 0.120 0.000 0.926 323 E HN 0.370 nan 8.360 nan 0.000 0.459 324 P HA 0.225 nan 4.420 nan 0.000 0.274 324 P C -2.363 174.920 177.300 -0.028 0.000 1.246 324 P CA -1.104 62.015 63.100 0.032 0.000 0.795 324 P CB -0.305 31.394 31.700 -0.001 0.000 1.006 325 P HA 0.330 nan 4.420 nan 0.000 0.276 325 P C -0.275 176.956 177.300 -0.115 0.000 1.252 325 P CA -0.306 62.726 63.100 -0.113 0.000 0.802 325 P CB 0.626 32.226 31.700 -0.166 0.000 1.035 326 I N 0.929 121.459 120.570 -0.068 0.000 2.352 326 I HA 0.174 4.267 4.170 -0.129 0.000 0.290 326 I C 0.576 176.637 176.117 -0.093 0.000 1.036 326 I CA -0.343 60.906 61.300 -0.085 0.000 1.336 326 I CB 0.183 38.126 38.000 -0.095 0.000 1.407 326 I HN 0.065 nan 8.210 nan 0.000 0.497 327 L N 6.195 127.362 121.223 -0.092 0.000 2.352 327 L HA 0.471 4.733 4.340 -0.129 0.000 0.269 327 L C -0.761 176.045 176.870 -0.106 0.000 1.034 327 L CA -0.876 53.954 54.840 -0.017 0.000 0.806 327 L CB 0.916 42.996 42.059 0.034 0.000 1.244 327 L HN 0.365 nan 8.230 nan 0.000 0.447 328 Y N -0.120 120.196 120.300 0.026 0.000 2.376 328 Y HA 0.253 4.726 4.550 -0.127 0.000 0.325 328 Y C 0.757 176.685 175.900 0.047 0.000 1.199 328 Y CA 0.169 58.290 58.100 0.035 0.000 1.206 328 Y CB 1.925 40.402 38.460 0.029 0.000 1.229 328 Y HN 0.524 nan 8.280 nan 0.000 0.480 329 S N 0.942 116.755 115.700 0.188 0.000 2.624 329 S HA 0.219 4.612 4.470 -0.129 0.000 0.263 329 S C -0.075 174.618 174.600 0.156 0.000 1.287 329 S CA -0.749 57.538 58.200 0.144 0.000 0.990 329 S CB 0.492 63.764 63.200 0.120 0.000 0.950 329 S HN 0.627 nan 8.310 nan 0.000 0.561 336 P HA 0.350 nan 4.420 nan 0.000 0.266 336 P C -0.772 176.414 177.300 -0.189 0.000 1.180 336 P CA -0.071 62.886 63.100 -0.238 0.000 0.765 336 P CB -0.183 31.455 31.700 -0.103 0.000 0.806 337 F N 0.263 120.204 119.950 -0.015 0.000 2.410 337 F HA 0.288 4.743 4.527 -0.121 0.000 0.334 337 F C 1.480 177.266 175.800 -0.023 0.000 1.134 337 F CA -0.321 57.666 58.000 -0.022 0.000 1.227 337 F CB 0.379 39.361 39.000 -0.030 0.000 1.194 337 F HN 0.287 nan 8.300 nan 0.000 0.571 338 S N 0.336 116.158 115.700 0.204 0.000 2.766 338 S HA 0.340 4.732 4.470 -0.129 0.000 0.307 338 S C 0.928 175.559 174.600 0.052 0.000 1.121 338 S CA -0.394 57.863 58.200 0.094 0.000 0.980 338 S CB 1.466 64.699 63.200 0.056 0.000 1.159 338 S HN 0.720 nan 8.310 nan 0.000 0.546 339 E N 0.683 120.889 120.200 0.010 0.000 2.110 339 E HA -0.130 4.142 4.350 -0.129 0.000 0.193 339 E C 1.878 178.459 176.600 -0.031 0.000 0.988 339 E CA 1.462 57.846 56.400 -0.027 0.000 0.804 339 E CB -0.656 29.031 29.700 -0.023 0.000 0.745 339 E HN 0.734 nan 8.360 nan 0.000 0.458 340 A N 0.972 123.787 122.820 -0.009 0.000 1.872 340 A HA -0.155 4.087 4.320 -0.129 0.000 0.214 340 A C 2.458 180.039 177.584 -0.005 0.000 1.187 340 A CA 1.871 53.903 52.037 -0.009 0.000 0.614 340 A CB -1.032 17.967 19.000 -0.001 0.000 0.826 340 A HN 0.464 nan 8.150 nan 0.000 0.442 341 S N -0.417 115.298 115.700 0.027 0.000 2.359 341 S HA -0.287 4.105 4.470 -0.129 0.000 0.224 341 S C 2.013 176.616 174.600 0.004 0.000 1.035 341 S CA 2.190 60.426 58.200 0.059 0.000 1.018 341 S CB -0.625 62.664 63.200 0.149 0.000 0.876 341 S HN 0.471 nan 8.310 nan 0.000 0.448 342 M N 1.799 121.349 119.600 -0.083 0.000 2.399 342 M HA -0.077 4.325 4.480 -0.129 0.000 0.263 342 M C 2.199 178.366 176.300 -0.222 0.000 1.067 342 M CA 2.142 57.255 55.300 -0.311 0.000 1.084 342 M CB -0.832 31.548 32.600 -0.367 0.000 1.252 342 M HN 0.283 nan 8.290 nan 0.000 0.454 343 M N -0.365 119.152 119.600 -0.139 0.000 2.213 343 M HA -0.067 4.335 4.480 -0.129 0.000 0.263 343 M C 2.231 178.499 176.300 -0.054 0.000 1.062 343 M CA 1.667 56.916 55.300 -0.084 0.000 1.105 343 M CB -2.115 30.468 32.600 -0.029 0.000 1.385 343 M HN 0.604 nan 8.290 nan 0.000 0.417 344 G N 0.215 108.991 108.800 -0.040 0.000 2.418 344 G HA2 -0.166 3.716 3.960 -0.129 0.000 0.217 344 G HA3 -0.166 3.716 3.960 -0.129 0.000 0.217 344 G C 1.671 176.562 174.900 -0.015 0.000 1.158 344 G CA 0.395 45.486 45.100 -0.016 0.000 0.771 344 G HN 0.397 nan 8.290 nan 0.000 0.545 345 L N -0.081 121.122 121.223 -0.033 0.000 2.042 345 L HA -0.057 4.206 4.340 -0.129 0.000 0.210 345 L C 2.943 179.784 176.870 -0.047 0.000 1.076 345 L CA 0.732 55.556 54.840 -0.027 0.000 0.749 345 L CB -0.411 41.626 42.059 -0.038 0.000 0.893 345 L HN 0.207 nan 8.230 nan 0.000 0.432 346 L N -0.605 120.554 121.223 -0.107 0.000 2.056 346 L HA -0.158 4.105 4.340 -0.129 0.000 0.207 346 L C 2.813 179.691 176.870 0.013 0.000 1.078 346 L CA 1.886 56.667 54.840 -0.098 0.000 0.749 346 L CB -0.960 40.989 42.059 -0.184 0.000 0.901 346 L HN 0.456 nan 8.230 nan 0.000 0.433 347 T N -3.568 110.997 114.554 0.019 0.000 2.904 347 T HA -0.152 4.120 4.350 -0.129 0.000 0.267 347 T C 1.730 176.458 174.700 0.046 0.000 1.059 347 T CA 1.051 63.182 62.100 0.052 0.000 1.137 347 T CB -0.418 68.474 68.868 0.041 0.000 0.879 347 T HN 0.272 nan 8.240 nan 0.000 0.467 348 N N 1.118 119.838 118.700 0.033 0.000 2.142 348 N HA -0.084 4.578 4.740 -0.129 0.000 0.186 348 N C 1.947 177.491 175.510 0.056 0.000 1.023 348 N CA 1.148 54.220 53.050 0.038 0.000 0.852 348 N CB -0.358 38.150 38.487 0.035 0.000 0.998 348 N HN 0.333 nan 8.380 nan 0.000 0.424 349 L N 1.663 122.924 121.223 0.063 0.000 1.994 349 L HA -0.027 4.235 4.340 -0.129 0.000 0.208 349 L C 2.499 179.431 176.870 0.103 0.000 1.071 349 L CA 2.035 56.926 54.840 0.085 0.000 0.745 349 L CB -1.241 40.870 42.059 0.086 0.000 0.892 349 L HN 0.218 nan 8.230 nan 0.000 0.431 350 A N -0.617 122.273 122.820 0.115 0.000 1.892 350 A HA -0.358 3.885 4.320 -0.129 0.000 0.218 350 A C 2.104 179.752 177.584 0.106 0.000 1.188 350 A CA 2.250 54.377 52.037 0.149 0.000 0.631 350 A CB -1.262 17.859 19.000 0.202 0.000 0.822 350 A HN 0.654 nan 8.150 nan 0.000 0.447 351 D N -1.169 119.268 120.400 0.062 0.000 2.104 351 D HA -0.177 4.386 4.640 -0.129 0.000 0.194 351 D C 2.161 178.483 176.300 0.036 0.000 0.994 351 D CA 1.569 55.579 54.000 0.017 0.000 0.830 351 D CB -0.096 40.706 40.800 0.003 0.000 0.959 351 D HN 0.454 nan 8.370 nan 0.000 0.452 352 R N 0.012 120.554 120.500 0.070 0.000 2.075 352 R HA -0.062 4.200 4.340 -0.129 0.000 0.232 352 R C 2.402 178.808 176.300 0.176 0.000 1.126 352 R CA 1.296 57.459 56.100 0.105 0.000 0.963 352 R CB -0.194 30.184 30.300 0.130 0.000 0.858 352 R HN 0.402 nan 8.270 nan 0.000 0.435 353 E N 0.731 121.032 120.200 0.168 0.000 2.110 353 E HA -0.191 4.081 4.350 -0.129 0.000 0.193 353 E C 2.050 178.745 176.600 0.159 0.000 0.988 353 E CA 0.883 57.392 56.400 0.182 0.000 0.804 353 E CB -0.090 29.691 29.700 0.134 0.000 0.745 353 E HN 0.304 nan 8.360 nan 0.000 0.458 354 L N 0.555 121.843 121.223 0.108 0.000 2.083 354 L HA -0.195 4.067 4.340 -0.129 0.000 0.209 354 L C 2.415 179.314 176.870 0.048 0.000 1.083 354 L CA 0.738 55.622 54.840 0.072 0.000 0.752 354 L CB -0.214 41.830 42.059 -0.024 0.000 0.899 354 L HN 0.063 nan 8.230 nan 0.000 0.433 355 V N -0.984 118.931 119.914 0.001 0.000 2.295 355 V HA -0.317 3.725 4.120 -0.129 0.000 0.246 355 V C 2.438 178.481 176.094 -0.085 0.000 1.049 355 V CA 1.674 63.928 62.300 -0.077 0.000 1.024 355 V CB -0.852 30.872 31.823 -0.164 0.000 0.648 355 V HN 0.481 nan 8.190 nan 0.000 0.447 356 H N -0.965 118.148 119.070 0.071 0.000 2.421 356 H HA -0.109 4.369 4.556 -0.131 0.000 0.298 356 H C 2.253 177.660 175.328 0.132 0.000 1.087 356 H CA 1.887 57.989 56.048 0.090 0.000 1.330 356 H CB -0.193 29.613 29.762 0.072 0.000 1.388 356 H HN 0.376 nan 8.280 nan 0.000 0.526 357 M N 0.578 120.312 119.600 0.224 0.000 2.149 357 M HA -0.162 4.241 4.480 -0.129 0.000 0.261 357 M C 2.035 178.521 176.300 0.311 0.000 1.064 357 M CA 1.461 56.916 55.300 0.257 0.000 1.102 357 M CB -0.104 32.611 32.600 0.192 0.000 1.369 357 M HN 0.104 nan 8.290 nan 0.000 0.408 358 I N 0.672 121.349 120.570 0.179 0.000 2.226 358 I HA -0.341 3.752 4.170 -0.129 0.000 0.245 358 I C 1.929 178.112 176.117 0.110 0.000 1.100 358 I CA 1.116 62.490 61.300 0.124 0.000 1.374 358 I CB -0.660 37.390 38.000 0.084 0.000 1.057 358 I HN 0.352 nan 8.210 nan 0.000 0.413 359 N N -0.022 118.756 118.700 0.130 0.000 2.120 359 N HA -0.249 4.414 4.740 -0.129 0.000 0.188 359 N C 1.463 177.051 175.510 0.130 0.000 1.024 359 N CA 1.339 54.461 53.050 0.120 0.000 0.852 359 N CB -0.576 37.993 38.487 0.137 0.000 1.003 359 N HN 0.546 nan 8.380 nan 0.000 0.424 360 W N 2.031 123.334 121.300 0.004 0.000 2.355 360 W HA -0.046 4.536 4.660 -0.129 0.000 0.309 360 W C 2.271 178.725 176.519 -0.108 0.000 1.206 360 W CA 2.150 59.477 57.345 -0.029 0.000 1.284 360 W CB -0.494 28.956 29.460 -0.018 0.000 1.145 360 W HN 0.054 nan 8.180 nan 0.000 0.502 361 A N 0.959 123.541 122.820 -0.397 0.000 1.940 361 A HA -0.231 4.012 4.320 -0.129 0.000 0.219 361 A C 1.952 179.102 177.584 -0.724 0.000 1.176 361 A CA 2.032 53.442 52.037 -1.045 0.000 0.631 361 A CB -0.800 17.628 19.000 -0.954 0.000 0.814 361 A HN 0.428 nan 8.150 nan 0.000 0.446 362 K N -0.778 119.483 120.400 -0.231 0.000 2.360 362 K HA -0.074 4.168 4.320 -0.129 0.000 0.201 362 K C 1.715 178.288 176.600 -0.045 0.000 1.046 362 K CA 1.103 57.409 56.287 0.032 0.000 0.945 362 K CB -0.091 32.456 32.500 0.079 0.000 0.750 362 K HN 0.412 nan 8.250 nan 0.000 0.464 363 R N 0.409 120.798 120.500 -0.185 0.000 2.334 363 R HA 0.109 4.372 4.340 -0.129 0.000 0.216 363 R C -0.070 176.087 176.300 -0.239 0.000 0.905 363 R CA -0.131 55.875 56.100 -0.157 0.000 1.064 363 R CB 0.617 30.857 30.300 -0.099 0.000 1.046 363 R HN -0.111 nan 8.270 nan 0.000 0.508 364 V N 4.124 123.787 119.914 -0.417 0.000 2.446 364 V HA 0.082 4.125 4.120 -0.129 0.000 0.276 364 V C -2.072 173.942 176.094 -0.133 0.000 1.030 364 V CA -1.480 60.593 62.300 -0.377 0.000 1.033 364 V CB 0.734 32.178 31.823 -0.630 0.000 0.993 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.188 nan 4.420 nan 0.000 0.262 365 P C 1.021 178.329 177.300 0.015 0.000 1.182 365 P CA 1.524 64.610 63.100 -0.024 0.000 0.761 365 P CB 0.578 32.258 31.700 -0.032 0.000 0.795 366 G N 2.470 111.316 108.800 0.076 0.000 2.317 366 G HA2 -0.375 3.508 3.960 -0.129 0.000 0.227 366 G HA3 -0.375 3.508 3.960 -0.129 0.000 0.227 366 G C 0.934 175.956 174.900 0.205 0.000 1.042 366 G CA 0.200 45.401 45.100 0.169 0.000 0.623 366 G HN 0.491 nan 8.290 nan 0.000 0.509 367 F N 2.382 122.323 119.950 -0.015 0.000 2.146 367 F HA 0.054 4.503 4.527 -0.130 0.000 0.298 367 F C 2.709 178.501 175.800 -0.013 0.000 1.096 367 F CA 2.756 60.738 58.000 -0.029 0.000 1.275 367 F CB -0.060 38.870 39.000 -0.115 0.000 1.008 367 F HN 0.452 nan 8.300 nan 0.000 0.480 368 V N -2.842 117.114 119.914 0.069 0.000 3.380 368 V HA -0.095 3.947 4.120 -0.129 0.000 0.268 368 V C 1.449 177.490 176.094 -0.089 0.000 1.168 368 V CA 1.507 63.790 62.300 -0.028 0.000 1.156 368 V CB -0.893 30.948 31.823 0.030 0.000 0.785 368 V HN 0.148 nan 8.190 nan 0.000 0.487 369 D N 1.077 121.428 120.400 -0.082 0.000 2.264 369 D HA 0.093 4.656 4.640 -0.129 0.000 0.208 369 D C 0.967 177.135 176.300 -0.220 0.000 0.966 369 D CA 0.678 54.577 54.000 -0.168 0.000 0.864 369 D CB -0.079 40.558 40.800 -0.273 0.000 0.933 369 D HN 0.452 nan 8.370 nan 0.000 0.499 370 L N 0.909 121.999 121.223 -0.222 0.000 2.453 370 L HA 0.157 4.420 4.340 -0.129 0.000 0.261 370 L C 1.226 177.968 176.870 -0.213 0.000 1.179 370 L CA -0.583 54.114 54.840 -0.238 0.000 0.813 370 L CB 0.601 42.472 42.059 -0.315 0.000 1.110 370 L HN -0.045 nan 8.230 nan 0.000 0.466 371 T N -1.282 113.173 114.554 -0.164 0.000 2.856 371 T HA 0.065 4.338 4.350 -0.129 0.000 0.306 371 T C 0.974 175.630 174.700 -0.074 0.000 1.062 371 T CA -0.656 61.382 62.100 -0.104 0.000 1.083 371 T CB 0.882 69.706 68.868 -0.074 0.000 0.984 371 T HN 0.461 nan 8.240 nan 0.000 0.542 372 L N 1.055 122.258 121.223 -0.033 0.000 2.079 372 L HA -0.138 4.125 4.340 -0.129 0.000 0.210 372 L C 2.565 179.469 176.870 0.056 0.000 1.081 372 L CA 2.064 56.903 54.840 -0.002 0.000 0.752 372 L CB -1.375 40.693 42.059 0.015 0.000 0.896 372 L HN 1.001 nan 8.230 nan 0.000 0.433 373 H N -0.702 118.363 119.070 -0.009 0.000 2.353 373 H HA -0.150 4.331 4.556 -0.126 0.000 0.300 373 H C 1.586 176.975 175.328 0.103 0.000 1.090 373 H CA 2.017 58.088 56.048 0.038 0.000 1.327 373 H CB -0.013 29.759 29.762 0.016 0.000 1.383 373 H HN 0.368 nan 8.280 nan 0.000 0.508 374 D N 0.618 121.199 120.400 0.302 0.000 2.144 374 D HA -0.124 4.439 4.640 -0.129 0.000 0.199 374 D C 2.497 178.907 176.300 0.184 0.000 0.984 374 D CA 0.908 55.110 54.000 0.336 0.000 0.834 374 D CB -0.229 40.638 40.800 0.112 0.000 0.955 374 D HN 0.565 nan 8.370 nan 0.000 0.465 375 Q N 0.137 119.914 119.800 -0.040 0.000 2.084 375 Q HA -0.091 4.172 4.340 -0.129 0.000 0.202 375 Q C 2.367 178.486 176.000 0.199 0.000 0.978 375 Q CA 0.861 56.603 55.803 -0.100 0.000 0.844 375 Q CB -0.055 28.519 28.738 -0.274 0.000 0.898 375 Q HN 0.156 nan 8.270 nan 0.000 0.426 376 V N 0.503 120.483 119.914 0.109 0.000 2.287 376 V HA -0.311 3.731 4.120 -0.129 0.000 0.248 376 V C 2.197 178.343 176.094 0.087 0.000 1.053 376 V CA 2.388 64.740 62.300 0.087 0.000 1.027 376 V CB -0.696 31.136 31.823 0.016 0.000 0.646 376 V HN 0.445 nan 8.190 nan 0.000 0.447 377 H N -0.061 118.981 119.070 -0.046 0.000 2.319 377 H HA -0.144 4.338 4.556 -0.123 0.000 0.299 377 H C 2.042 177.377 175.328 0.011 0.000 1.092 377 H CA 2.111 58.121 56.048 -0.065 0.000 1.302 377 H CB -0.287 29.414 29.762 -0.102 0.000 1.373 377 H HN 0.326 nan 8.280 nan 0.000 0.497 378 L N -0.382 120.869 121.223 0.046 0.000 2.017 378 L HA -0.179 4.083 4.340 -0.129 0.000 0.208 378 L C 2.637 179.571 176.870 0.107 0.000 1.073 378 L CA 1.198 56.071 54.840 0.055 0.000 0.745 378 L CB -0.475 41.769 42.059 0.308 0.000 0.894 378 L HN 0.313 nan 8.230 nan 0.000 0.432 379 L N -0.504 120.844 121.223 0.208 0.000 2.056 379 L HA -0.206 4.057 4.340 -0.129 0.000 0.207 379 L C 2.556 179.582 176.870 0.260 0.000 1.078 379 L CA 1.258 56.233 54.840 0.225 0.000 0.749 379 L CB -0.438 41.757 42.059 0.227 0.000 0.901 379 L HN 0.267 nan 8.230 nan 0.000 0.433 380 E N -0.797 119.504 120.200 0.168 0.000 2.118 380 E HA -0.255 4.018 4.350 -0.129 0.000 0.195 380 E C 2.287 179.066 176.600 0.298 0.000 0.992 380 E CA 1.632 58.169 56.400 0.228 0.000 0.804 380 E CB -0.176 29.557 29.700 0.055 0.000 0.741 380 E HN 0.554 nan 8.360 nan 0.000 0.458 381 C N 0.006 119.313 119.300 0.010 0.000 2.466 381 C HA 0.027 4.410 4.460 -0.129 0.000 0.278 381 C C 2.669 177.738 174.990 0.132 0.000 1.288 381 C CA 0.865 59.866 59.018 -0.029 0.000 1.722 381 C CB -0.545 27.043 27.740 -0.253 0.000 2.017 381 C HN 0.493 nan 8.230 nan 0.000 0.488 382 A N 0.516 123.412 122.820 0.126 0.000 2.169 382 A HA 0.048 4.291 4.320 -0.129 0.000 0.210 382 A C 1.949 179.568 177.584 0.059 0.000 1.168 382 A CA 0.399 52.483 52.037 0.079 0.000 0.813 382 A CB -0.659 18.404 19.000 0.105 0.000 0.861 382 A HN 0.846 nan 8.150 nan 0.000 0.481 383 W N -0.339 121.011 121.300 0.084 0.000 2.338 383 W HA -0.194 4.438 4.660 -0.047 0.000 0.304 383 W C 1.193 177.730 176.519 0.029 0.000 1.212 383 W CA 1.322 58.705 57.345 0.062 0.000 1.264 383 W CB -1.077 28.427 29.460 0.072 0.000 1.142 383 W HN 0.288 nan 8.180 nan 0.000 0.512 384 L N 1.789 122.406 121.223 -1.009 0.000 2.109 384 L HA -0.043 4.220 4.340 -0.129 0.000 0.207 384 L C 2.589 179.230 176.870 -0.381 0.000 1.086 384 L CA 1.966 56.260 54.840 -0.911 0.000 0.760 384 L CB -0.903 40.405 42.059 -1.252 0.000 0.910 384 L HN -0.040 nan 8.230 nan 0.000 0.437 385 E N -0.345 119.685 120.200 -0.284 0.000 2.085 385 E HA -0.255 4.017 4.350 -0.129 0.000 0.194 385 E C 2.230 178.790 176.600 -0.067 0.000 0.994 385 E CA 1.819 58.141 56.400 -0.130 0.000 0.801 385 E CB -0.232 29.425 29.700 -0.071 0.000 0.743 385 E HN 0.542 nan 8.360 nan 0.000 0.453 386 I N 0.938 121.479 120.570 -0.049 0.000 2.202 386 I HA -0.272 3.820 4.170 -0.129 0.000 0.242 386 I C 2.346 178.439 176.117 -0.041 0.000 1.091 386 I CA 0.899 62.170 61.300 -0.049 0.000 1.368 386 I CB -0.185 37.791 38.000 -0.039 0.000 1.058 386 I HN 0.107 nan 8.210 nan 0.000 0.410 387 L N -0.298 120.920 121.223 -0.008 0.000 2.042 387 L HA -0.256 4.006 4.340 -0.129 0.000 0.210 387 L C 2.647 179.508 176.870 -0.015 0.000 1.076 387 L CA 1.583 56.433 54.840 0.018 0.000 0.749 387 L CB -0.472 41.634 42.059 0.079 0.000 0.893 387 L HN 0.306 nan 8.230 nan 0.000 0.432 388 M N -0.817 118.753 119.600 -0.050 0.000 2.132 388 M HA -0.223 4.180 4.480 -0.129 0.000 0.263 388 M C 2.370 178.657 176.300 -0.022 0.000 1.065 388 M CA 1.712 56.970 55.300 -0.069 0.000 1.122 388 M CB -0.229 32.315 32.600 -0.095 0.000 1.365 388 M HN 0.227 nan 8.290 nan 0.000 0.411 389 I N 0.124 120.725 120.570 0.052 0.000 2.315 389 I HA -0.176 3.917 4.170 -0.129 0.000 0.248 389 I C 2.240 178.557 176.117 0.334 0.000 1.117 389 I CA 1.404 62.830 61.300 0.209 0.000 1.404 389 I CB -0.362 37.788 38.000 0.249 0.000 1.071 389 I HN 0.285 nan 8.210 nan 0.000 0.419 390 G N 1.031 109.977 108.800 0.242 0.000 2.446 390 G HA2 -0.317 3.566 3.960 -0.129 0.000 0.217 390 G HA3 -0.317 3.566 3.960 -0.129 0.000 0.217 390 G C 1.564 176.506 174.900 0.070 0.000 1.168 390 G CA 1.010 46.245 45.100 0.225 0.000 0.771 390 G HN 0.398 nan 8.290 nan 0.000 0.551 391 L N 0.809 122.008 121.223 -0.040 0.000 1.989 391 L HA -0.048 4.215 4.340 -0.129 0.000 0.211 391 L C 2.946 179.685 176.870 -0.218 0.000 1.071 391 L CA 1.597 56.314 54.840 -0.205 0.000 0.749 391 L CB -0.701 41.161 42.059 -0.329 0.000 0.890 391 L HN 0.088 nan 8.230 nan 0.000 0.431 392 V N -0.496 119.328 119.914 -0.150 0.000 2.255 392 V HA -0.361 3.682 4.120 -0.129 0.000 0.247 392 V C 2.227 178.320 176.094 -0.001 0.000 1.051 392 V CA 2.412 64.610 62.300 -0.169 0.000 1.018 392 V CB -1.092 30.565 31.823 -0.278 0.000 0.641 392 V HN 0.791 nan 8.190 nan 0.000 0.445 393 W N 1.231 122.502 121.300 -0.047 0.000 2.317 393 W HA -0.244 4.335 4.660 -0.134 0.000 0.318 393 W C 2.653 179.040 176.519 -0.220 0.000 1.227 393 W CA 1.975 59.215 57.345 -0.175 0.000 1.269 393 W CB -0.297 28.661 29.460 -0.836 0.000 1.155 393 W HN 0.175 nan 8.180 nan 0.000 0.484 394 R N 0.156 120.438 120.500 -0.365 0.000 2.127 394 R HA -0.125 4.138 4.340 -0.129 0.000 0.238 394 R C 2.225 178.333 176.300 -0.321 0.000 1.134 394 R CA 1.870 57.720 56.100 -0.416 0.000 0.975 394 R CB -0.618 29.529 30.300 -0.256 0.000 0.865 394 R HN 0.082 nan 8.270 nan 0.000 0.447 395 S N 0.533 116.073 115.700 -0.267 0.000 2.562 395 S HA 0.046 4.439 4.470 -0.129 0.000 0.221 395 S C 1.715 176.245 174.600 -0.116 0.000 0.975 395 S CA 0.252 58.341 58.200 -0.186 0.000 0.918 395 S CB 0.072 63.114 63.200 -0.263 0.000 0.772 395 S HN 0.228 nan 8.310 nan 0.000 0.531 396 M N 1.723 121.209 119.600 -0.190 0.000 2.113 396 M HA -0.239 4.164 4.480 -0.129 0.000 0.255 396 M C 2.464 178.672 176.300 -0.153 0.000 1.073 396 M CA 2.299 57.509 55.300 -0.150 0.000 1.091 396 M CB -0.769 31.688 32.600 -0.239 0.000 1.309 396 M HN 0.570 nan 8.290 nan 0.000 0.407 397 E N -0.531 119.536 120.200 -0.223 0.000 2.494 397 E HA -0.052 4.220 4.350 -0.129 0.000 0.193 397 E C 0.124 176.442 176.600 -0.471 0.000 1.074 397 E CA 0.381 56.587 56.400 -0.323 0.000 0.867 397 E CB -0.749 28.707 29.700 -0.406 0.000 0.924 397 E HN 0.625 nan 8.360 nan 0.000 0.502 398 H N 0.644 119.629 119.070 -0.142 0.000 2.348 398 H HA 0.228 4.706 4.556 -0.129 0.000 0.232 398 H C -2.618 172.652 175.328 -0.097 0.000 1.419 398 H CA -2.217 53.764 56.048 -0.111 0.000 1.416 398 H CB 0.900 30.590 29.762 -0.121 0.000 1.510 398 H HN 0.179 nan 8.280 nan 0.000 0.507 399 P HA -0.039 nan 4.420 nan 0.000 0.261 399 P C 1.251 178.547 177.300 -0.006 0.000 1.183 399 P CA 1.201 64.286 63.100 -0.026 0.000 0.761 399 P CB 0.566 32.245 31.700 -0.035 0.000 0.785 400 G N 2.054 110.845 108.800 -0.016 0.000 2.179 400 G HA2 -0.242 3.640 3.960 -0.129 0.000 0.260 400 G HA3 -0.242 3.640 3.960 -0.129 0.000 0.260 400 G C -0.034 174.874 174.900 0.013 0.000 0.977 400 G CA 0.063 45.164 45.100 0.002 0.000 0.641 400 G HN 0.585 nan 8.290 nan 0.000 0.533 401 K N -0.614 119.780 120.400 -0.011 0.000 2.435 401 K HA 0.758 5.001 4.320 -0.129 0.000 0.251 401 K C -0.580 175.940 176.600 -0.134 0.000 0.954 401 K CA -0.936 55.338 56.287 -0.022 0.000 0.820 401 K CB 2.140 34.644 32.500 0.007 0.000 1.292 401 K HN 0.084 nan 8.250 nan 0.000 0.436 402 L N 2.748 123.849 121.223 -0.202 0.000 2.305 402 L HA 0.431 4.694 4.340 -0.129 0.000 0.284 402 L C -0.510 176.126 176.870 -0.389 0.000 1.013 402 L CA -0.735 53.833 54.840 -0.454 0.000 0.819 402 L CB 1.352 42.900 42.059 -0.851 0.000 1.227 402 L HN 0.430 nan 8.230 nan 0.000 0.417 403 L N 3.178 124.140 121.223 -0.435 0.000 2.389 403 L HA 0.229 4.491 4.340 -0.129 0.000 0.265 403 L C 0.501 177.181 176.870 -0.316 0.000 1.167 403 L CA -0.062 54.569 54.840 -0.348 0.000 1.045 403 L CB 0.017 41.817 42.059 -0.432 0.000 1.351 403 L HN 0.544 nan 8.230 nan 0.000 0.419 404 F N 2.784 122.631 119.950 -0.172 0.000 2.146 404 F HA 0.044 4.485 4.527 -0.144 0.000 0.298 404 F C 1.460 177.182 175.800 -0.130 0.000 1.096 404 F CA 1.147 59.069 58.000 -0.130 0.000 1.275 404 F CB -0.063 38.884 39.000 -0.089 0.000 1.008 404 F HN 0.522 nan 8.300 nan 0.000 0.480 405 A N -1.656 121.177 122.820 0.023 0.000 2.602 405 A HA 0.530 4.772 4.320 -0.129 0.000 0.290 405 A C -2.109 175.350 177.584 -0.210 0.000 1.114 405 A CA -1.071 50.886 52.037 -0.135 0.000 0.683 405 A CB 0.349 19.283 19.000 -0.110 0.000 1.281 405 A HN -0.157 nan 8.150 nan 0.000 0.416 406 P HA -0.090 nan 4.420 nan 0.000 0.222 406 P C 0.495 177.740 177.300 -0.093 0.000 1.147 406 P CA 1.619 64.554 63.100 -0.275 0.000 0.790 406 P CB 0.037 31.516 31.700 -0.369 0.000 0.780 407 N N -0.959 117.723 118.700 -0.030 0.000 2.273 407 N HA 0.147 4.809 4.740 -0.129 0.000 0.231 407 N C -0.340 175.234 175.510 0.107 0.000 1.134 407 N CA -0.220 52.901 53.050 0.119 0.000 0.856 407 N CB -0.168 38.489 38.487 0.282 0.000 1.068 407 N HN 0.027 nan 8.380 nan 0.000 0.510 408 L N 0.497 121.763 121.223 0.072 0.000 2.490 408 L HA 0.451 4.714 4.340 -0.129 0.000 0.261 408 L C -1.913 175.034 176.870 0.128 0.000 1.232 408 L CA -0.612 54.307 54.840 0.132 0.000 0.892 408 L CB 1.166 43.305 42.059 0.133 0.000 1.085 408 L HN 0.107 nan 8.230 nan 0.000 0.491 409 L N 4.212 125.489 121.223 0.090 0.000 2.294 409 L HA 0.657 4.920 4.340 -0.129 0.000 0.283 409 L C -1.442 175.501 176.870 0.122 0.000 1.015 409 L CA -0.048 54.811 54.840 0.031 0.000 0.831 409 L CB 1.061 43.073 42.059 -0.078 0.000 1.217 409 L HN 0.414 nan 8.230 nan 0.000 0.420 410 L N 4.710 126.049 121.223 0.194 0.000 2.329 410 L HA 0.546 4.808 4.340 -0.129 0.000 0.279 410 L C -0.279 176.742 176.870 0.252 0.000 1.014 410 L CA -0.875 54.130 54.840 0.275 0.000 0.814 410 L CB 1.758 44.075 42.059 0.429 0.000 1.257 410 L HN 0.624 nan 8.230 nan 0.000 0.424 411 D N 2.178 122.715 120.400 0.227 0.000 2.432 411 D HA 0.139 4.702 4.640 -0.129 0.000 0.258 411 D C 0.760 177.223 176.300 0.271 0.000 1.146 411 D CA -0.735 53.382 54.000 0.194 0.000 1.015 411 D CB 1.634 42.505 40.800 0.119 0.000 1.107 411 D HN 0.558 nan 8.370 nan 0.000 0.529 412 R N 0.643 121.272 120.500 0.216 0.000 2.070 412 R HA -0.131 4.132 4.340 -0.129 0.000 0.232 412 R C 0.842 177.164 176.300 0.037 0.000 1.138 412 R CA 1.628 57.847 56.100 0.198 0.000 0.936 412 R CB -0.741 29.645 30.300 0.143 0.000 0.839 412 R HN 0.633 nan 8.270 nan 0.000 0.429 418 V N 2.884 122.712 119.914 -0.144 0.000 2.350 418 V HA 0.477 4.519 4.120 -0.129 0.000 0.276 418 V C 0.272 176.352 176.094 -0.023 0.000 1.028 418 V CA 0.253 62.507 62.300 -0.077 0.000 0.860 418 V CB 1.359 33.129 31.823 -0.089 0.000 0.990 418 V HN 0.471 nan 8.190 nan 0.000 0.453 419 E N 4.169 124.380 120.200 0.019 0.000 2.606 419 E HA 0.286 4.558 4.350 -0.129 0.000 0.248 419 E C 1.205 177.885 176.600 0.133 0.000 1.005 419 E CA 1.456 57.879 56.400 0.039 0.000 0.946 419 E CB -0.177 29.536 29.700 0.023 0.000 0.928 419 E HN 0.993 nan 8.360 nan 0.000 0.494 420 G N 4.141 112.983 108.800 0.070 0.000 2.232 420 G HA2 -0.340 3.542 3.960 -0.129 0.000 0.226 420 G HA3 -0.340 3.542 3.960 -0.129 0.000 0.226 420 G C 0.820 175.668 174.900 -0.086 0.000 0.996 420 G CA 0.354 45.508 45.100 0.089 0.000 0.626 420 G HN 0.551 nan 8.290 nan 0.000 0.509 421 M N 0.848 120.341 119.600 -0.179 0.000 2.319 421 M HA 0.366 4.769 4.480 -0.129 0.000 0.265 421 M C 2.325 178.514 176.300 -0.184 0.000 1.068 421 M CA 1.915 57.036 55.300 -0.298 0.000 1.118 421 M CB -0.333 32.052 32.600 -0.359 0.000 1.395 421 M HN 0.385 nan 8.290 nan 0.000 0.435 422 V N -0.028 119.786 119.914 -0.166 0.000 2.407 422 V HA -0.262 3.780 4.120 -0.129 0.000 0.248 422 V C 1.894 177.999 176.094 0.018 0.000 1.055 422 V CA 2.074 64.315 62.300 -0.097 0.000 1.049 422 V CB -0.299 31.473 31.823 -0.085 0.000 0.662 422 V HN 0.463 nan 8.190 nan 0.000 0.455 423 E N 0.103 120.305 120.200 0.004 0.000 2.077 423 E HA -0.154 4.118 4.350 -0.129 0.000 0.193 423 E C 1.936 178.563 176.600 0.046 0.000 0.989 423 E CA 1.822 58.238 56.400 0.026 0.000 0.800 423 E CB -0.296 29.415 29.700 0.018 0.000 0.746 423 E HN 0.666 nan 8.360 nan 0.000 0.452 424 I N -0.277 120.315 120.570 0.036 0.000 2.202 424 I HA -0.230 3.862 4.170 -0.129 0.000 0.242 424 I C 1.779 177.974 176.117 0.131 0.000 1.091 424 I CA 0.723 62.051 61.300 0.047 0.000 1.368 424 I CB -0.240 37.758 38.000 -0.003 0.000 1.058 424 I HN 0.049 nan 8.210 nan 0.000 0.410 425 F N 1.709 121.627 119.950 -0.053 0.000 2.091 425 F HA -0.304 4.136 4.527 -0.144 0.000 0.299 425 F C 2.310 178.083 175.800 -0.045 0.000 1.103 425 F CA 1.767 59.749 58.000 -0.030 0.000 1.228 425 F CB -0.762 38.233 39.000 -0.008 0.000 0.984 425 F HN 0.145 nan 8.300 nan 0.000 0.477 426 D N -0.536 119.963 120.400 0.164 0.000 2.149 426 D HA -0.200 4.363 4.640 -0.129 0.000 0.198 426 D C 2.433 178.734 176.300 0.003 0.000 0.990 426 D CA 1.297 55.335 54.000 0.063 0.000 0.839 426 D CB -0.373 40.459 40.800 0.053 0.000 0.948 426 D HN 0.274 nan 8.370 nan 0.000 0.460 427 M N -0.254 119.350 119.600 0.007 0.000 2.132 427 M HA -0.094 4.308 4.480 -0.129 0.000 0.263 427 M C 2.253 178.505 176.300 -0.081 0.000 1.065 427 M CA 0.910 56.200 55.300 -0.017 0.000 1.122 427 M CB -0.154 32.463 32.600 0.027 0.000 1.365 427 M HN 0.000 nan 8.290 nan 0.000 0.411 428 L N -0.010 121.147 121.223 -0.110 0.000 2.046 428 L HA -0.208 4.055 4.340 -0.129 0.000 0.208 428 L C 2.348 179.081 176.870 -0.228 0.000 1.077 428 L CA 1.123 55.841 54.840 -0.204 0.000 0.747 428 L CB -0.608 41.279 42.059 -0.288 0.000 0.896 428 L HN 0.304 nan 8.230 nan 0.000 0.432 429 L N -0.522 120.593 121.223 -0.180 0.000 2.046 429 L HA -0.214 4.049 4.340 -0.129 0.000 0.208 429 L C 2.859 179.643 176.870 -0.143 0.000 1.077 429 L CA 1.194 55.942 54.840 -0.153 0.000 0.747 429 L CB -0.738 41.271 42.059 -0.083 0.000 0.896 429 L HN 0.260 nan 8.230 nan 0.000 0.432 430 A N -0.463 122.282 122.820 -0.126 0.000 1.933 430 A HA -0.185 4.058 4.320 -0.129 0.000 0.218 430 A C 2.344 179.819 177.584 -0.183 0.000 1.175 430 A CA 2.262 54.222 52.037 -0.129 0.000 0.628 430 A CB -0.822 18.110 19.000 -0.113 0.000 0.814 430 A HN 0.410 nan 8.150 nan 0.000 0.444 431 T N 0.568 114.976 114.554 -0.244 0.000 2.821 431 T HA -0.124 4.148 4.350 -0.129 0.000 0.267 431 T C 2.328 176.708 174.700 -0.534 0.000 1.046 431 T CA 1.760 63.635 62.100 -0.376 0.000 1.139 431 T CB -0.435 68.187 68.868 -0.410 0.000 0.871 431 T HN 0.774 nan 8.240 nan 0.000 0.454 432 S N 1.514 116.965 115.700 -0.414 0.000 2.382 432 S HA -0.100 4.292 4.470 -0.129 0.000 0.228 432 S C 2.287 176.805 174.600 -0.136 0.000 1.027 432 S CA 1.305 59.316 58.200 -0.315 0.000 0.991 432 S CB -0.742 62.322 63.200 -0.227 0.000 0.823 432 S HN 0.381 nan 8.310 nan 0.000 0.469 433 S N 1.816 117.442 115.700 -0.123 0.000 2.382 433 S HA -0.108 4.285 4.470 -0.129 0.000 0.228 433 S C 2.093 176.684 174.600 -0.015 0.000 1.027 433 S CA 1.315 59.480 58.200 -0.058 0.000 0.991 433 S CB -0.451 62.711 63.200 -0.064 0.000 0.823 433 S HN 0.562 nan 8.310 nan 0.000 0.469 434 R N 0.472 120.950 120.500 -0.036 0.000 2.073 434 R HA 0.004 4.267 4.340 -0.129 0.000 0.234 434 R C 1.817 178.246 176.300 0.214 0.000 1.134 434 R CA 1.856 57.983 56.100 0.044 0.000 0.952 434 R CB -1.203 29.096 30.300 -0.002 0.000 0.850 434 R HN 0.416 nan 8.270 nan 0.000 0.433 435 F N 0.966 120.928 119.950 0.019 0.000 2.091 435 F HA -0.138 4.313 4.527 -0.126 0.000 0.299 435 F C 2.448 178.271 175.800 0.037 0.000 1.103 435 F CA 1.711 59.746 58.000 0.058 0.000 1.228 435 F CB -1.004 38.050 39.000 0.090 0.000 0.984 435 F HN 0.156 nan 8.300 nan 0.000 0.477 436 R N -0.456 120.171 120.500 0.212 0.000 2.081 436 R HA -0.180 4.083 4.340 -0.129 0.000 0.235 436 R C 2.181 178.519 176.300 0.064 0.000 1.131 436 R CA 1.403 57.555 56.100 0.088 0.000 0.960 436 R CB -0.120 30.193 30.300 0.022 0.000 0.856 436 R HN 0.079 nan 8.270 nan 0.000 0.436 437 M N -0.036 119.603 119.600 0.065 0.000 2.159 437 M HA -0.123 4.279 4.480 -0.129 0.000 0.263 437 M C 2.030 178.361 176.300 0.051 0.000 1.063 437 M CA 1.568 56.894 55.300 0.043 0.000 1.110 437 M CB -0.481 32.139 32.600 0.033 0.000 1.374 437 M HN 0.262 nan 8.290 nan 0.000 0.411 438 M N -0.609 119.038 119.600 0.079 0.000 2.619 438 M HA -0.035 4.368 4.480 -0.129 0.000 0.251 438 M C 0.335 176.664 176.300 0.049 0.000 1.106 438 M CA 0.079 55.418 55.300 0.064 0.000 1.086 438 M CB -0.520 32.128 32.600 0.081 0.000 1.465 438 M HN 0.274 nan 8.290 nan 0.000 0.506 439 N N 1.937 120.670 118.700 0.055 0.000 2.725 439 N HA -0.178 4.484 4.740 -0.129 0.000 0.251 439 N C -0.738 174.806 175.510 0.056 0.000 1.031 439 N CA 0.160 53.238 53.050 0.047 0.000 0.720 439 N CB -1.171 37.332 38.487 0.027 0.000 0.930 439 N HN 0.313 nan 8.380 nan 0.000 0.543 440 L N 0.570 121.831 121.223 0.063 0.000 2.578 440 L HA 0.019 4.281 4.340 -0.129 0.000 0.279 440 L C 0.525 177.484 176.870 0.148 0.000 1.227 440 L CA 0.962 55.815 54.840 0.022 0.000 0.900 440 L CB 0.449 42.411 42.059 -0.162 0.000 1.144 440 L HN 0.216 nan 8.230 nan 0.000 0.496 441 Q N 3.523 123.361 119.800 0.063 0.000 2.214 441 Q HA 0.299 4.561 4.340 -0.129 0.000 0.251 441 Q C 1.045 177.033 176.000 -0.020 0.000 0.936 441 Q CA 0.278 56.142 55.803 0.102 0.000 0.894 441 Q CB 1.386 30.149 28.738 0.043 0.000 1.252 441 Q HN 0.876 nan 8.270 nan 0.000 0.448 442 G N 1.505 110.350 108.800 0.074 0.000 2.442 442 G HA2 -0.298 3.585 3.960 -0.129 0.000 0.219 442 G HA3 -0.298 3.585 3.960 -0.129 0.000 0.219 442 G C 0.945 175.769 174.900 -0.126 0.000 1.141 442 G CA 0.912 45.935 45.100 -0.129 0.000 0.763 442 G HN 0.538 nan 8.290 nan 0.000 0.554 443 E N 0.589 120.763 120.200 -0.043 0.000 2.106 443 E HA -0.006 4.266 4.350 -0.129 0.000 0.192 443 E C 2.414 178.967 176.600 -0.078 0.000 0.984 443 E CA 1.069 57.447 56.400 -0.037 0.000 0.806 443 E CB -0.138 29.565 29.700 0.005 0.000 0.750 443 E HN 0.613 nan 8.360 nan 0.000 0.458 444 E N -0.163 119.980 120.200 -0.095 0.000 2.047 444 E HA -0.166 4.107 4.350 -0.129 0.000 0.191 444 E C 1.816 178.300 176.600 -0.192 0.000 0.987 444 E CA 0.892 57.221 56.400 -0.118 0.000 0.799 444 E CB -0.260 29.377 29.700 -0.105 0.000 0.752 444 E HN 0.241 nan 8.360 nan 0.000 0.449 445 F N 2.019 121.690 119.950 -0.464 0.000 2.091 445 F HA -0.260 4.187 4.527 -0.134 0.000 0.299 445 F C 2.219 177.784 175.800 -0.392 0.000 1.103 445 F CA 1.744 59.380 58.000 -0.606 0.000 1.228 445 F CB -0.579 37.665 39.000 -1.260 0.000 0.984 445 F HN -0.063 nan 8.300 nan 0.000 0.477 446 V N -1.481 118.081 119.914 -0.587 0.000 2.515 446 V HA -0.239 3.803 4.120 -0.129 0.000 0.250 446 V C 2.380 178.297 176.094 -0.296 0.000 1.058 446 V CA 1.689 63.679 62.300 -0.517 0.000 1.064 446 V CB -1.892 29.814 31.823 -0.193 0.000 0.675 446 V HN 0.534 nan 8.190 nan 0.000 0.461 447 C N 0.301 119.477 119.300 -0.206 0.000 2.429 447 C HA -0.014 4.369 4.460 -0.129 0.000 0.277 447 C C 2.766 177.680 174.990 -0.127 0.000 1.262 447 C CA 1.301 60.246 59.018 -0.121 0.000 1.733 447 C CB -1.277 26.418 27.740 -0.076 0.000 2.010 447 C HN 0.610 nan 8.230 nan 0.000 0.483 448 L N 0.511 121.623 121.223 -0.186 0.000 2.093 448 L HA -0.150 4.113 4.340 -0.129 0.000 0.208 448 L C 2.667 179.454 176.870 -0.138 0.000 1.085 448 L CA 1.483 56.245 54.840 -0.131 0.000 0.755 448 L CB -0.661 41.328 42.059 -0.116 0.000 0.904 448 L HN 0.390 nan 8.230 nan 0.000 0.435 449 K N 0.110 120.329 120.400 -0.301 0.000 2.097 449 K HA -0.162 4.080 4.320 -0.129 0.000 0.205 449 K C 2.337 178.985 176.600 0.081 0.000 1.050 449 K CA 1.572 57.724 56.287 -0.224 0.000 0.938 449 K CB 0.064 32.211 32.500 -0.589 0.000 0.718 449 K HN 0.338 nan 8.250 nan 0.000 0.442 450 S N 0.396 116.152 115.700 0.095 0.000 2.406 450 S HA -0.100 4.292 4.470 -0.129 0.000 0.228 450 S C 1.964 176.588 174.600 0.039 0.000 1.020 450 S CA 0.798 59.054 58.200 0.094 0.000 0.965 450 S CB -0.446 62.752 63.200 -0.004 0.000 0.798 450 S HN 0.272 nan 8.310 nan 0.000 0.488 451 I N 1.606 122.187 120.570 0.019 0.000 2.179 451 I HA -0.156 3.937 4.170 -0.129 0.000 0.242 451 I C 2.417 178.565 176.117 0.052 0.000 1.088 451 I CA 1.393 62.711 61.300 0.029 0.000 1.357 451 I CB -0.443 37.571 38.000 0.023 0.000 1.051 451 I HN 0.274 nan 8.210 nan 0.000 0.409 452 I N 0.102 120.705 120.570 0.055 0.000 2.151 452 I HA -0.333 3.759 4.170 -0.129 0.000 0.243 452 I C 2.547 178.715 176.117 0.085 0.000 1.080 452 I CA 1.313 62.653 61.300 0.066 0.000 1.339 452 I CB -0.401 37.631 38.000 0.052 0.000 1.039 452 I HN 0.249 nan 8.210 nan 0.000 0.409 453 L N 0.724 122.018 121.223 0.119 0.000 2.013 453 L HA -0.218 4.045 4.340 -0.129 0.000 0.212 453 L C 2.243 179.177 176.870 0.108 0.000 1.073 453 L CA 2.000 56.911 54.840 0.118 0.000 0.753 453 L CB -0.464 41.631 42.059 0.061 0.000 0.890 453 L HN 0.153 nan 8.230 nan 0.000 0.432 454 L N -0.940 120.335 121.223 0.086 0.000 2.270 454 L HA -0.065 4.198 4.340 -0.129 0.000 0.210 454 L C 2.135 179.028 176.870 0.038 0.000 1.104 454 L CA 1.068 55.959 54.840 0.085 0.000 0.804 454 L CB -0.495 41.592 42.059 0.046 0.000 0.937 454 L HN 0.409 nan 8.230 nan 0.000 0.450 455 N N -0.540 118.190 118.700 0.049 0.000 2.336 455 N HA -0.100 4.562 4.740 -0.129 0.000 0.177 455 N C 1.871 177.439 175.510 0.097 0.000 1.018 455 N CA 1.038 54.130 53.050 0.071 0.000 0.878 455 N CB 0.195 38.756 38.487 0.123 0.000 0.997 455 N HN -0.032 nan 8.380 nan 0.000 0.433 456 S N -1.186 114.556 115.700 0.071 0.000 2.382 456 S HA -0.010 4.382 4.470 -0.129 0.000 0.228 456 S C 1.574 176.193 174.600 0.031 0.000 1.027 456 S CA 1.274 59.514 58.200 0.066 0.000 0.991 456 S CB -0.463 62.759 63.200 0.038 0.000 0.823 456 S HN 0.591 nan 8.310 nan 0.000 0.469 457 G N -0.047 108.710 108.800 -0.073 0.000 3.277 457 G HA2 0.188 4.070 3.960 -0.129 0.000 0.243 457 G HA3 0.188 4.070 3.960 -0.129 0.000 0.243 457 G C 0.989 175.721 174.900 -0.280 0.000 1.107 457 G CA -0.100 44.882 45.100 -0.196 0.000 0.771 457 G HN 0.349 nan 8.290 nan 0.000 0.544 458 V N 0.038 119.815 119.914 -0.228 0.000 2.626 458 V HA -0.068 3.974 4.120 -0.129 0.000 0.252 458 V C 2.012 177.925 176.094 -0.302 0.000 1.067 458 V CA 1.418 63.513 62.300 -0.342 0.000 1.081 458 V CB -0.397 31.196 31.823 -0.383 0.000 0.686 458 V HN 0.548 nan 8.190 nan 0.000 0.468 459 Y N 0.332 120.639 120.300 0.011 0.000 2.517 459 Y HA 0.069 4.540 4.550 -0.132 0.000 0.281 459 Y C 2.306 178.225 175.900 0.033 0.000 1.125 459 Y CA 0.855 58.998 58.100 0.071 0.000 1.283 459 Y CB -0.459 38.044 38.460 0.071 0.000 1.042 459 Y HN 0.390 nan 8.280 nan 0.000 0.547 460 T N -2.330 112.282 114.554 0.097 0.000 3.219 460 T HA 0.108 4.380 4.350 -0.129 0.000 0.249 460 T C -0.078 174.546 174.700 -0.126 0.000 1.099 460 T CA -0.229 61.907 62.100 0.059 0.000 0.988 460 T CB -0.993 67.970 68.868 0.158 0.000 0.999 460 T HN -0.114 nan 8.240 nan 0.000 0.550 461 F N 1.415 121.356 119.950 -0.015 0.000 2.541 461 F HA 0.482 4.936 4.527 -0.122 0.000 0.378 461 F C 1.685 177.456 175.800 -0.048 0.000 1.068 461 F CA -0.893 57.044 58.000 -0.104 0.000 1.199 461 F CB 0.103 39.070 39.000 -0.055 0.000 1.091 461 F HN 0.077 nan 8.300 nan 0.000 0.555 462 L N 2.261 123.560 121.223 0.127 0.000 2.130 462 L HA 0.281 4.543 4.340 -0.129 0.000 0.200 462 L C 1.807 178.706 176.870 0.049 0.000 1.075 462 L CA 1.037 55.919 54.840 0.069 0.000 0.768 462 L CB -1.589 40.495 42.059 0.043 0.000 0.933 462 L HN 0.731 nan 8.230 nan 0.000 0.451 463 S N 0.509 116.221 115.700 0.021 0.000 2.552 463 S HA 0.299 4.691 4.470 -0.129 0.000 0.289 463 S C 1.329 175.923 174.600 -0.010 0.000 1.304 463 S CA 0.152 58.342 58.200 -0.017 0.000 1.063 463 S CB -0.174 62.984 63.200 -0.069 0.000 0.848 463 S HN 1.290 nan 8.310 nan 0.000 0.499 464 S N 1.303 116.997 115.700 -0.011 0.000 2.575 464 S HA 0.170 4.562 4.470 -0.129 0.000 0.215 464 S C 0.855 175.442 174.600 -0.021 0.000 0.966 464 S CA 0.279 58.475 58.200 -0.006 0.000 0.911 464 S CB -0.920 62.280 63.200 0.000 0.000 0.780 464 S HN 0.907 nan 8.310 nan 0.000 0.514 465 T N -1.193 113.337 114.554 -0.039 0.000 2.748 465 T HA 0.527 4.799 4.350 -0.129 0.000 0.304 465 T C 1.951 176.620 174.700 -0.052 0.000 1.041 465 T CA 0.025 62.096 62.100 -0.048 0.000 1.033 465 T CB 0.373 69.202 68.868 -0.066 0.000 0.995 465 T HN 0.437 nan 8.240 nan 0.000 0.536 466 L N -0.041 121.152 121.223 -0.050 0.000 2.156 466 L HA 0.246 4.509 4.340 -0.129 0.000 0.208 466 L C 3.163 179.994 176.870 -0.066 0.000 1.095 466 L CA 2.111 56.922 54.840 -0.048 0.000 0.770 466 L CB -2.577 39.457 42.059 -0.041 0.000 0.914 466 L HN 1.088 nan 8.230 nan 0.000 0.439 467 K N -0.598 119.753 120.400 -0.082 0.000 2.097 467 K HA -0.135 4.107 4.320 -0.129 0.000 0.205 467 K C 2.413 178.928 176.600 -0.141 0.000 1.050 467 K CA 1.684 57.906 56.287 -0.108 0.000 0.938 467 K CB -1.326 31.105 32.500 -0.116 0.000 0.718 467 K HN 0.701 nan 8.250 nan 0.000 0.442 468 S N 0.774 116.390 115.700 -0.140 0.000 2.368 468 S HA -0.043 4.349 4.470 -0.129 0.000 0.225 468 S C 2.104 176.610 174.600 -0.156 0.000 1.030 468 S CA 1.450 59.542 58.200 -0.180 0.000 0.999 468 S CB -0.233 62.892 63.200 -0.126 0.000 0.844 468 S HN 0.457 nan 8.310 nan 0.000 0.459 469 L N 1.431 122.603 121.223 -0.085 0.000 2.068 469 L HA 0.005 4.267 4.340 -0.129 0.000 0.204 469 L C 3.134 179.980 176.870 -0.040 0.000 1.076 469 L CA 1.482 56.297 54.840 -0.042 0.000 0.753 469 L CB -1.199 40.851 42.059 -0.015 0.000 0.910 469 L HN 0.398 nan 8.230 nan 0.000 0.439 470 E N 0.620 120.789 120.200 -0.052 0.000 2.114 470 E HA -0.339 3.934 4.350 -0.129 0.000 0.199 470 E C 1.931 178.500 176.600 -0.052 0.000 1.008 470 E CA 1.935 58.309 56.400 -0.044 0.000 0.810 470 E CB -0.773 28.890 29.700 -0.061 0.000 0.739 470 E HN 0.538 nan 8.360 nan 0.000 0.456 471 E N 0.203 120.331 120.200 -0.120 0.000 2.023 471 E HA -0.137 4.136 4.350 -0.129 0.000 0.196 471 E C 2.249 178.770 176.600 -0.131 0.000 1.003 471 E CA 1.823 58.117 56.400 -0.176 0.000 0.809 471 E CB -0.103 29.384 29.700 -0.354 0.000 0.755 471 E HN 0.621 nan 8.360 nan 0.000 0.449 472 K N 0.374 120.688 120.400 -0.142 0.000 2.097 472 K HA -0.139 4.104 4.320 -0.129 0.000 0.205 472 K C 2.024 178.629 176.600 0.008 0.000 1.050 472 K CA 1.213 57.456 56.287 -0.073 0.000 0.938 472 K CB -0.131 32.390 32.500 0.035 0.000 0.718 472 K HN 0.199 nan 8.250 nan 0.000 0.442 473 D N 0.638 121.084 120.400 0.076 0.000 2.123 473 D HA -0.210 4.352 4.640 -0.129 0.000 0.196 473 D C 1.899 178.250 176.300 0.085 0.000 0.992 473 D CA 1.088 55.158 54.000 0.116 0.000 0.833 473 D CB 0.060 40.904 40.800 0.073 0.000 0.954 473 D HN 0.329 nan 8.370 nan 0.000 0.455 474 H N 0.926 119.979 119.070 -0.028 0.000 2.321 474 H HA -0.102 4.376 4.556 -0.130 0.000 0.300 474 H C 2.513 177.816 175.328 -0.041 0.000 1.087 474 H CA 1.169 57.195 56.048 -0.037 0.000 1.319 474 H CB -0.136 29.588 29.762 -0.063 0.000 1.379 474 H HN 0.180 nan 8.280 nan 0.000 0.501 475 I N 0.565 121.067 120.570 -0.113 0.000 2.208 475 I HA -0.319 3.774 4.170 -0.129 0.000 0.245 475 I C 2.564 178.551 176.117 -0.217 0.000 1.097 475 I CA 1.286 62.473 61.300 -0.189 0.000 1.363 475 I CB -0.486 37.425 38.000 -0.149 0.000 1.051 475 I HN 0.358 nan 8.210 nan 0.000 0.413 476 H N 0.727 119.760 119.070 -0.061 0.000 2.423 476 H HA -0.002 4.476 4.556 -0.129 0.000 0.297 476 H C 2.404 177.693 175.328 -0.065 0.000 1.075 476 H CA 1.057 57.074 56.048 -0.051 0.000 1.342 476 H CB -0.099 29.644 29.762 -0.031 0.000 1.395 476 H HN 0.332 nan 8.280 nan 0.000 0.530 477 R N 0.082 120.587 120.500 0.007 0.000 2.075 477 R HA -0.057 4.206 4.340 -0.129 0.000 0.232 477 R C 2.412 178.654 176.300 -0.097 0.000 1.126 477 R CA 0.929 57.003 56.100 -0.043 0.000 0.963 477 R CB -0.108 30.158 30.300 -0.058 0.000 0.858 477 R HN 0.065 nan 8.270 nan 0.000 0.435 478 V N 1.636 121.431 119.914 -0.198 0.000 2.343 478 V HA -0.236 3.806 4.120 -0.129 0.000 0.247 478 V C 2.345 178.391 176.094 -0.079 0.000 1.051 478 V CA 1.605 63.801 62.300 -0.173 0.000 1.036 478 V CB -0.440 31.231 31.823 -0.252 0.000 0.654 478 V HN 0.278 nan 8.190 nan 0.000 0.451 479 L N -0.131 121.062 121.223 -0.049 0.000 2.042 479 L HA -0.216 4.046 4.340 -0.129 0.000 0.210 479 L C 2.385 179.263 176.870 0.014 0.000 1.076 479 L CA 1.648 56.489 54.840 0.001 0.000 0.749 479 L CB -0.681 41.406 42.059 0.048 0.000 0.893 479 L HN 0.352 nan 8.230 nan 0.000 0.432 480 D N -0.230 120.179 120.400 0.015 0.000 2.144 480 D HA -0.152 4.411 4.640 -0.129 0.000 0.200 480 D C 2.211 178.511 176.300 0.001 0.000 0.978 480 D CA 0.937 54.946 54.000 0.015 0.000 0.833 480 D CB -0.044 40.764 40.800 0.014 0.000 0.961 480 D HN 0.195 nan 8.370 nan 0.000 0.470 481 K N 0.417 120.806 120.400 -0.017 0.000 2.097 481 K HA -0.049 4.194 4.320 -0.129 0.000 0.206 481 K C 2.291 178.878 176.600 -0.021 0.000 1.049 481 K CA 0.486 56.758 56.287 -0.024 0.000 0.933 481 K CB -0.146 32.330 32.500 -0.041 0.000 0.717 481 K HN 0.273 nan 8.250 nan 0.000 0.442 482 I N 0.812 121.370 120.570 -0.020 0.000 2.315 482 I HA -0.229 3.864 4.170 -0.129 0.000 0.248 482 I C 2.167 178.286 176.117 0.002 0.000 1.117 482 I CA 1.130 62.421 61.300 -0.015 0.000 1.404 482 I CB -0.597 37.392 38.000 -0.018 0.000 1.071 482 I HN 0.108 nan 8.210 nan 0.000 0.419 483 T N 0.302 114.863 114.554 0.013 0.000 2.708 483 T HA -0.185 4.088 4.350 -0.129 0.000 0.266 483 T C 1.508 176.229 174.700 0.035 0.000 1.037 483 T CA 1.685 63.801 62.100 0.027 0.000 1.146 483 T CB -0.361 68.525 68.868 0.031 0.000 0.865 483 T HN 0.304 nan 8.240 nan 0.000 0.435 484 D N 0.993 121.410 120.400 0.028 0.000 2.133 484 D HA -0.092 4.470 4.640 -0.129 0.000 0.195 484 D C 2.327 178.657 176.300 0.050 0.000 0.997 484 D CA 1.379 55.401 54.000 0.035 0.000 0.840 484 D CB -0.730 40.078 40.800 0.012 0.000 0.947 484 D HN 0.350 nan 8.370 nan 0.000 0.452 485 T N 0.919 115.487 114.554 0.023 0.000 2.746 485 T HA -0.072 4.200 4.350 -0.129 0.000 0.267 485 T C 2.249 177.003 174.700 0.090 0.000 1.039 485 T CA 0.509 62.628 62.100 0.033 0.000 1.142 485 T CB -0.320 68.541 68.868 -0.010 0.000 0.866 485 T HN 0.117 nan 8.240 nan 0.000 0.444 486 L N 0.422 121.677 121.223 0.052 0.000 2.046 486 L HA -0.082 4.181 4.340 -0.129 0.000 0.208 486 L C 2.476 179.381 176.870 0.058 0.000 1.077 486 L CA 0.895 55.761 54.840 0.043 0.000 0.747 486 L CB -0.473 41.600 42.059 0.023 0.000 0.896 486 L HN 0.244 nan 8.230 nan 0.000 0.432 487 I N -0.614 119.999 120.570 0.073 0.000 2.252 487 I HA -0.307 3.785 4.170 -0.129 0.000 0.245 487 I C 2.517 178.677 176.117 0.071 0.000 1.102 487 I CA 1.653 62.994 61.300 0.068 0.000 1.385 487 I CB -1.195 36.856 38.000 0.084 0.000 1.064 487 I HN 0.406 nan 8.210 nan 0.000 0.414 488 H N 1.516 120.588 119.070 0.003 0.000 2.319 488 H HA -0.183 4.295 4.556 -0.130 0.000 0.297 488 H C 2.240 177.565 175.328 -0.005 0.000 1.097 488 H CA 1.987 58.035 56.048 -0.002 0.000 1.285 488 H CB -0.315 29.446 29.762 -0.001 0.000 1.368 488 H HN 0.217 nan 8.280 nan 0.000 0.495 489 L N -0.476 120.730 121.223 -0.027 0.000 2.042 489 L HA -0.218 4.044 4.340 -0.129 0.000 0.210 489 L C 2.762 179.567 176.870 -0.108 0.000 1.076 489 L CA 1.780 56.560 54.840 -0.099 0.000 0.749 489 L CB -0.397 41.671 42.059 0.014 0.000 0.893 489 L HN 0.430 nan 8.230 nan 0.000 0.432 490 M N -0.945 118.620 119.600 -0.059 0.000 2.175 490 M HA -0.140 4.262 4.480 -0.129 0.000 0.264 490 M C 2.498 178.753 176.300 -0.075 0.000 1.063 490 M CA 1.667 56.935 55.300 -0.053 0.000 1.119 490 M CB -0.439 32.144 32.600 -0.028 0.000 1.377 490 M HN 0.309 nan 8.290 nan 0.000 0.415 491 A N 0.259 123.025 122.820 -0.090 0.000 1.898 491 A HA -0.161 4.082 4.320 -0.129 0.000 0.216 491 A C 2.183 179.697 177.584 -0.115 0.000 1.181 491 A CA 1.540 53.522 52.037 -0.091 0.000 0.620 491 A CB -0.584 18.373 19.000 -0.073 0.000 0.819 491 A HN 0.351 nan 8.150 nan 0.000 0.442 492 K N -0.417 119.868 120.400 -0.191 0.000 2.113 492 K HA -0.144 4.099 4.320 -0.129 0.000 0.208 492 K C 1.897 178.431 176.600 -0.110 0.000 1.047 492 K CA 1.265 57.437 56.287 -0.192 0.000 0.928 492 K CB -0.259 32.055 32.500 -0.311 0.000 0.716 492 K HN 0.436 nan 8.250 nan 0.000 0.446 493 A N -0.327 122.437 122.820 -0.094 0.000 2.235 493 A HA 0.133 4.375 4.320 -0.129 0.000 0.208 493 A C 1.227 178.783 177.584 -0.047 0.000 1.172 493 A CA 1.110 53.112 52.037 -0.058 0.000 0.786 493 A CB -0.137 18.835 19.000 -0.047 0.000 0.804 493 A HN 0.498 nan 8.150 nan 0.000 0.479 494 G N -1.988 106.780 108.800 -0.053 0.000 2.159 494 G HA2 -0.154 3.729 3.960 -0.129 0.000 0.227 494 G HA3 -0.154 3.729 3.960 -0.129 0.000 0.227 494 G C -0.121 174.754 174.900 -0.041 0.000 0.986 494 G CA 0.045 45.120 45.100 -0.042 0.000 0.651 494 G HN 0.314 nan 8.290 nan 0.000 0.523 495 L N 2.372 123.567 121.223 -0.047 0.000 2.426 495 L HA 0.499 4.761 4.340 -0.129 0.000 0.271 495 L C 1.727 178.561 176.870 -0.060 0.000 1.169 495 L CA 0.742 55.553 54.840 -0.048 0.000 0.836 495 L CB 0.634 42.664 42.059 -0.049 0.000 1.112 495 L HN 0.454 nan 8.230 nan 0.000 0.465 496 T N -0.020 114.499 114.554 -0.058 0.000 2.802 496 T HA 0.148 4.421 4.350 -0.129 0.000 0.305 496 T C 1.570 176.199 174.700 -0.118 0.000 1.053 496 T CA -0.489 61.570 62.100 -0.069 0.000 1.058 496 T CB 0.357 69.194 68.868 -0.052 0.000 0.988 496 T HN 0.456 nan 8.240 nan 0.000 0.539 497 L N 0.568 121.705 121.223 -0.144 0.000 2.013 497 L HA -0.202 4.061 4.340 -0.129 0.000 0.212 497 L C 3.230 179.872 176.870 -0.379 0.000 1.073 497 L CA 2.069 56.739 54.840 -0.285 0.000 0.753 497 L CB -0.647 41.291 42.059 -0.202 0.000 0.890 497 L HN 0.882 nan 8.230 nan 0.000 0.432 498 Q N -0.202 119.498 119.800 -0.166 0.000 2.084 498 Q HA -0.269 3.994 4.340 -0.129 0.000 0.202 498 Q C 2.199 178.164 176.000 -0.059 0.000 0.978 498 Q CA 1.748 57.508 55.803 -0.072 0.000 0.844 498 Q CB 0.008 28.738 28.738 -0.012 0.000 0.898 498 Q HN 0.568 nan 8.270 nan 0.000 0.426 499 Q N -0.237 119.523 119.800 -0.067 0.000 2.119 499 Q HA -0.201 4.062 4.340 -0.129 0.000 0.201 499 Q C 2.148 178.123 176.000 -0.041 0.000 0.972 499 Q CA 1.484 57.263 55.803 -0.039 0.000 0.847 499 Q CB 0.022 28.738 28.738 -0.037 0.000 0.903 499 Q HN 0.495 nan 8.270 nan 0.000 0.433 500 Q N -0.269 119.471 119.800 -0.101 0.000 2.030 500 Q HA -0.205 4.057 4.340 -0.129 0.000 0.204 500 Q C 1.798 177.804 176.000 0.010 0.000 0.986 500 Q CA 1.618 57.371 55.803 -0.083 0.000 0.843 500 Q CB -0.214 28.427 28.738 -0.161 0.000 0.904 500 Q HN 0.618 nan 8.270 nan 0.000 0.420 501 H N 0.115 119.191 119.070 0.009 0.000 2.353 501 H HA -0.103 4.376 4.556 -0.130 0.000 0.300 501 H C 2.280 177.617 175.328 0.014 0.000 1.090 501 H CA 0.946 57.001 56.048 0.012 0.000 1.327 501 H CB 0.162 29.931 29.762 0.011 0.000 1.383 501 H HN 0.281 nan 8.280 nan 0.000 0.508 502 Q N 0.405 120.283 119.800 0.129 0.000 2.096 502 Q HA -0.182 4.081 4.340 -0.129 0.000 0.204 502 Q C 2.398 178.435 176.000 0.062 0.000 0.982 502 Q CA 1.230 57.079 55.803 0.078 0.000 0.850 502 Q CB -0.035 28.734 28.738 0.051 0.000 0.901 502 Q HN 0.373 nan 8.270 nan 0.000 0.422 503 R N 0.382 120.913 120.500 0.051 0.000 2.090 503 R HA -0.128 4.134 4.340 -0.129 0.000 0.228 503 R C 2.253 178.582 176.300 0.049 0.000 1.110 503 R CA 0.660 56.784 56.100 0.040 0.000 0.973 503 R CB -0.166 30.147 30.300 0.022 0.000 0.869 503 R HN 0.201 nan 8.270 nan 0.000 0.440 504 L N 0.877 122.137 121.223 0.062 0.000 2.012 504 L HA -0.111 4.151 4.340 -0.129 0.000 0.210 504 L C 2.247 179.153 176.870 0.060 0.000 1.073 504 L CA 2.291 57.169 54.840 0.063 0.000 0.748 504 L CB -0.752 41.359 42.059 0.087 0.000 0.891 504 L HN 0.239 nan 8.230 nan 0.000 0.431 505 A N -1.207 121.651 122.820 0.064 0.000 1.902 505 A HA -0.271 3.972 4.320 -0.129 0.000 0.217 505 A C 2.199 179.821 177.584 0.063 0.000 1.181 505 A CA 1.883 53.954 52.037 0.056 0.000 0.623 505 A CB -0.624 18.407 19.000 0.051 0.000 0.818 505 A HN 0.669 nan 8.150 nan 0.000 0.443 506 Q N -0.402 119.437 119.800 0.066 0.000 2.050 506 Q HA -0.112 4.151 4.340 -0.129 0.000 0.202 506 Q C 2.107 178.165 176.000 0.096 0.000 0.980 506 Q CA 1.622 57.471 55.803 0.077 0.000 0.840 506 Q CB -0.348 28.431 28.738 0.068 0.000 0.898 506 Q HN 0.691 nan 8.270 nan 0.000 0.424 507 L N 0.128 121.398 121.223 0.080 0.000 2.017 507 L HA -0.202 4.060 4.340 -0.129 0.000 0.208 507 L C 2.274 179.204 176.870 0.099 0.000 1.073 507 L CA 0.997 55.887 54.840 0.084 0.000 0.745 507 L CB -0.450 41.630 42.059 0.035 0.000 0.894 507 L HN 0.280 nan 8.230 nan 0.000 0.432 508 L N -0.593 120.676 121.223 0.077 0.000 2.141 508 L HA -0.187 4.076 4.340 -0.129 0.000 0.209 508 L C 2.464 179.382 176.870 0.080 0.000 1.094 508 L CA 0.837 55.720 54.840 0.073 0.000 0.763 508 L CB -0.387 41.706 42.059 0.056 0.000 0.908 508 L HN 0.286 nan 8.230 nan 0.000 0.437 509 L N -0.281 120.996 121.223 0.089 0.000 2.191 509 L HA -0.200 4.062 4.340 -0.129 0.000 0.212 509 L C 2.407 179.384 176.870 0.178 0.000 1.103 509 L CA 1.102 55.999 54.840 0.096 0.000 0.769 509 L CB -0.337 41.783 42.059 0.102 0.000 0.908 509 L HN 0.257 nan 8.230 nan 0.000 0.438 510 I N -0.339 120.363 120.570 0.220 0.000 2.394 510 I HA -0.287 3.805 4.170 -0.129 0.000 0.251 510 I C 2.265 178.516 176.117 0.222 0.000 1.136 510 I CA 1.080 62.555 61.300 0.291 0.000 1.425 510 I CB -0.210 37.977 38.000 0.311 0.000 1.079 510 I HN 0.245 nan 8.210 nan 0.000 0.425 511 L N -0.106 121.207 121.223 0.149 0.000 2.191 511 L HA -0.192 4.071 4.340 -0.129 0.000 0.212 511 L C 2.704 179.604 176.870 0.050 0.000 1.103 511 L CA 1.155 56.056 54.840 0.102 0.000 0.769 511 L CB -0.645 41.462 42.059 0.081 0.000 0.908 511 L HN 0.287 nan 8.230 nan 0.000 0.438 512 S N -0.853 114.841 115.700 -0.010 0.000 2.368 512 S HA -0.190 4.203 4.470 -0.129 0.000 0.224 512 S C 2.027 176.535 174.600 -0.153 0.000 1.029 512 S CA 0.928 59.054 58.200 -0.123 0.000 0.988 512 S CB -0.239 62.822 63.200 -0.233 0.000 0.838 512 S HN 0.472 nan 8.310 nan 0.000 0.462 513 H N 0.766 119.858 119.070 0.038 0.000 2.389 513 H HA 0.060 4.536 4.556 -0.134 0.000 0.299 513 H C 2.228 177.589 175.328 0.056 0.000 1.081 513 H CA 1.581 57.656 56.048 0.045 0.000 1.345 513 H CB -0.404 29.365 29.762 0.012 0.000 1.393 513 H HN 0.447 nan 8.280 nan 0.000 0.520 514 I N 0.645 121.298 120.570 0.138 0.000 2.226 514 I HA -0.257 3.836 4.170 -0.129 0.000 0.245 514 I C 2.830 178.964 176.117 0.028 0.000 1.100 514 I CA 1.043 62.381 61.300 0.063 0.000 1.374 514 I CB -0.136 37.903 38.000 0.065 0.000 1.057 514 I HN 0.051 nan 8.210 nan 0.000 0.413 515 R N 0.583 121.103 120.500 0.033 0.000 2.083 515 R HA -0.267 3.996 4.340 -0.129 0.000 0.237 515 R C 2.400 178.710 176.300 0.017 0.000 1.137 515 R CA 1.952 58.059 56.100 0.012 0.000 0.951 515 R CB -0.736 29.573 30.300 0.015 0.000 0.851 515 R HN 0.387 nan 8.270 nan 0.000 0.434 516 H N -0.368 118.679 119.070 -0.038 0.000 2.319 516 H HA -0.091 4.411 4.556 -0.089 0.000 0.299 516 H C 1.865 177.177 175.328 -0.026 0.000 1.092 516 H CA 2.661 58.692 56.048 -0.028 0.000 1.302 516 H CB -0.115 29.639 29.762 -0.014 0.000 1.373 516 H HN 0.208 nan 8.280 nan 0.000 0.497 517 M N -1.104 118.475 119.600 -0.035 0.000 2.117 517 M HA -0.184 4.218 4.480 -0.129 0.000 0.262 517 M C 2.659 178.870 176.300 -0.149 0.000 1.065 517 M CA 1.651 56.894 55.300 -0.096 0.000 1.114 517 M CB -0.252 32.326 32.600 -0.037 0.000 1.361 517 M HN 0.308 nan 8.290 nan 0.000 0.408 518 S N 0.728 116.340 115.700 -0.146 0.000 2.359 518 S HA -0.174 4.218 4.470 -0.129 0.000 0.224 518 S C 1.401 175.866 174.600 -0.224 0.000 1.035 518 S CA 1.997 60.068 58.200 -0.215 0.000 1.018 518 S CB -0.490 62.575 63.200 -0.226 0.000 0.876 518 S HN 0.540 nan 8.310 nan 0.000 0.448 519 N N 0.452 119.042 118.700 -0.183 0.000 2.069 519 N HA -0.093 4.570 4.740 -0.129 0.000 0.191 519 N C 1.815 177.227 175.510 -0.164 0.000 1.031 519 N CA 1.268 54.223 53.050 -0.158 0.000 0.852 519 N CB -0.073 38.340 38.487 -0.124 0.000 1.018 519 N HN 0.239 nan 8.380 nan 0.000 0.423 520 K N 0.659 120.926 120.400 -0.223 0.000 2.057 520 K HA -0.037 4.206 4.320 -0.129 0.000 0.207 520 K C 2.159 178.716 176.600 -0.071 0.000 1.049 520 K CA 1.115 57.306 56.287 -0.161 0.000 0.931 520 K CB -0.973 31.397 32.500 -0.217 0.000 0.714 520 K HN 0.271 nan 8.250 nan 0.000 0.440 521 G N 0.890 109.633 108.800 -0.095 0.000 2.422 521 G HA2 -0.257 3.625 3.960 -0.129 0.000 0.218 521 G HA3 -0.257 3.625 3.960 -0.129 0.000 0.218 521 G C 1.633 176.529 174.900 -0.007 0.000 1.146 521 G CA 0.844 45.916 45.100 -0.047 0.000 0.769 521 G HN 0.173 nan 8.290 nan 0.000 0.547 522 M N 0.700 120.243 119.600 -0.095 0.000 2.117 522 M HA 0.044 4.446 4.480 -0.129 0.000 0.262 522 M C 2.352 178.683 176.300 0.052 0.000 1.065 522 M CA 1.368 56.626 55.300 -0.071 0.000 1.114 522 M CB -0.364 32.110 32.600 -0.211 0.000 1.361 522 M HN 0.349 nan 8.290 nan 0.000 0.408 523 E N -1.468 118.754 120.200 0.037 0.000 2.085 523 E HA -0.272 4.001 4.350 -0.129 0.000 0.194 523 E C 2.102 178.788 176.600 0.144 0.000 0.994 523 E CA 1.325 57.774 56.400 0.081 0.000 0.801 523 E CB -0.475 29.248 29.700 0.039 0.000 0.743 523 E HN 0.636 nan 8.360 nan 0.000 0.453 524 H N 0.606 119.700 119.070 0.041 0.000 2.326 524 H HA -0.116 4.336 4.556 -0.174 0.000 0.301 524 H C 2.280 177.644 175.328 0.060 0.000 1.081 524 H CA 1.155 57.227 56.048 0.041 0.000 1.334 524 H CB 0.053 29.826 29.762 0.018 0.000 1.385 524 H HN 0.118 nan 8.280 nan 0.000 0.504 525 L N 0.640 121.952 121.223 0.149 0.000 2.083 525 L HA -0.190 4.072 4.340 -0.129 0.000 0.209 525 L C 2.422 179.339 176.870 0.079 0.000 1.083 525 L CA 1.608 56.517 54.840 0.114 0.000 0.752 525 L CB -1.120 41.048 42.059 0.182 0.000 0.899 525 L HN 0.275 nan 8.230 nan 0.000 0.433 526 Y N -0.266 120.043 120.300 0.015 0.000 2.145 526 Y HA -0.270 4.186 4.550 -0.157 0.000 0.286 526 Y C 2.826 178.712 175.900 -0.024 0.000 1.145 526 Y CA 1.996 60.104 58.100 0.012 0.000 1.148 526 Y CB -0.373 38.103 38.460 0.027 0.000 0.981 526 Y HN 0.406 nan 8.280 nan 0.000 0.507 527 S N 0.074 115.788 115.700 0.023 0.000 2.382 527 S HA -0.307 4.085 4.470 -0.129 0.000 0.228 527 S C 2.163 176.650 174.600 -0.189 0.000 1.027 527 S CA 1.406 59.551 58.200 -0.091 0.000 0.991 527 S CB -0.822 62.353 63.200 -0.043 0.000 0.823 527 S HN 0.695 nan 8.310 nan 0.000 0.469 528 M N 1.338 120.814 119.600 -0.207 0.000 2.086 528 M HA -0.100 4.302 4.480 -0.129 0.000 0.261 528 M C 2.460 178.668 176.300 -0.154 0.000 1.067 528 M CA 1.812 57.002 55.300 -0.184 0.000 1.116 528 M CB -0.270 32.229 32.600 -0.169 0.000 1.348 528 M HN 0.284 nan 8.290 nan 0.000 0.407 529 K N 0.397 120.691 120.400 -0.176 0.000 2.009 529 K HA -0.185 4.058 4.320 -0.129 0.000 0.210 529 K C 1.812 178.280 176.600 -0.219 0.000 1.049 529 K CA 2.280 58.456 56.287 -0.184 0.000 0.929 529 K CB -0.932 31.446 32.500 -0.204 0.000 0.714 529 K HN 0.555 nan 8.250 nan 0.000 0.440 530 C N 1.294 120.394 119.300 -0.333 0.000 2.413 530 C HA -0.098 4.284 4.460 -0.129 0.000 0.276 530 C C 2.777 177.678 174.990 -0.148 0.000 1.236 530 C CA 1.420 60.281 59.018 -0.262 0.000 1.735 530 C CB -0.802 26.757 27.740 -0.301 0.000 2.031 530 C HN 0.629 nan 8.230 nan 0.000 0.474 531 K N 1.207 121.526 120.400 -0.135 0.000 2.280 531 K HA -0.170 4.073 4.320 -0.129 0.000 0.202 531 K C 0.936 177.491 176.600 -0.076 0.000 1.047 531 K CA 1.591 57.824 56.287 -0.091 0.000 0.942 531 K CB -0.348 32.099 32.500 -0.089 0.000 0.739 531 K HN 0.453 nan 8.250 nan 0.000 0.457 532 N N -0.044 118.605 118.700 -0.085 0.000 2.708 532 N HA -0.182 4.481 4.740 -0.129 0.000 0.249 532 N C 0.265 175.746 175.510 -0.048 0.000 1.097 532 N CA 0.792 53.803 53.050 -0.064 0.000 0.710 532 N CB -1.044 37.409 38.487 -0.056 0.000 1.032 532 N HN 0.256 nan 8.380 nan 0.000 0.551 533 V N -0.728 119.157 119.914 -0.048 0.000 3.085 533 V HA 0.142 4.184 4.120 -0.129 0.000 0.245 533 V C 0.707 176.782 176.094 -0.031 0.000 1.114 533 V CA 0.675 62.953 62.300 -0.036 0.000 1.108 533 V CB 0.870 32.672 31.823 -0.035 0.000 0.798 533 V HN 0.109 nan 8.190 nan 0.000 0.471 534 V N 3.997 123.889 119.914 -0.037 0.000 2.465 534 V HA 0.338 4.380 4.120 -0.129 0.000 0.279 534 V C -2.106 173.974 176.094 -0.024 0.000 1.045 534 V CA -1.464 60.820 62.300 -0.027 0.000 0.938 534 V CB 1.103 32.910 31.823 -0.027 0.000 0.986 534 V HN 0.402 nan 8.190 nan 0.000 0.467 535 P HA 0.389 nan 4.420 nan 0.000 0.281 535 P C -1.129 176.165 177.300 -0.009 0.000 1.252 535 P CA -0.161 62.931 63.100 -0.013 0.000 0.778 535 P CB 0.877 32.573 31.700 -0.008 0.000 0.895 536 L N 1.932 123.147 121.223 -0.013 0.000 2.346 536 L HA 0.389 4.651 4.340 -0.129 0.000 0.274 536 L C 0.963 177.823 176.870 -0.016 0.000 1.007 536 L CA -0.963 53.871 54.840 -0.010 0.000 0.818 536 L CB 1.899 43.952 42.059 -0.008 0.000 1.284 536 L HN 0.394 nan 8.230 nan 0.000 0.424 537 S N -0.372 115.316 115.700 -0.020 0.000 2.573 537 S HA 0.014 4.407 4.470 -0.129 0.000 0.277 537 S C 0.627 175.205 174.600 -0.038 0.000 1.346 537 S CA -0.555 57.628 58.200 -0.028 0.000 1.034 537 S CB 0.893 64.073 63.200 -0.033 0.000 0.879 537 S HN 0.633 nan 8.310 nan 0.000 0.528 538 D N 0.789 121.169 120.400 -0.033 0.000 2.149 538 D HA -0.140 4.422 4.640 -0.129 0.000 0.194 538 D C 1.737 178.005 176.300 -0.053 0.000 1.001 538 D CA 1.370 55.350 54.000 -0.034 0.000 0.849 538 D CB -0.383 40.402 40.800 -0.025 0.000 0.939 538 D HN 0.536 nan 8.370 nan 0.000 0.449 539 L N 0.473 121.655 121.223 -0.068 0.000 2.017 539 L HA -0.136 4.126 4.340 -0.129 0.000 0.208 539 L C 2.106 178.872 176.870 -0.173 0.000 1.073 539 L CA 1.377 56.153 54.840 -0.107 0.000 0.745 539 L CB -0.754 41.240 42.059 -0.108 0.000 0.894 539 L HN -0.001 nan 8.230 nan 0.000 0.432 540 L N -1.020 120.101 121.223 -0.170 0.000 2.046 540 L HA -0.162 4.101 4.340 -0.129 0.000 0.208 540 L C 2.353 179.142 176.870 -0.134 0.000 1.077 540 L CA 1.541 56.245 54.840 -0.226 0.000 0.747 540 L CB -1.008 40.978 42.059 -0.122 0.000 0.896 540 L HN 0.260 nan 8.230 nan 0.000 0.432 541 L N -0.375 120.809 121.223 -0.065 0.000 2.042 541 L HA -0.223 4.040 4.340 -0.129 0.000 0.210 541 L C 2.561 179.429 176.870 -0.003 0.000 1.076 541 L CA 1.532 56.362 54.840 -0.016 0.000 0.749 541 L CB -1.083 40.967 42.059 -0.015 0.000 0.893 541 L HN 0.396 nan 8.230 nan 0.000 0.432 542 E N -1.216 118.963 120.200 -0.036 0.000 2.049 542 E HA -0.269 4.004 4.350 -0.129 0.000 0.198 542 E C 2.161 178.747 176.600 -0.024 0.000 1.007 542 E CA 1.512 57.895 56.400 -0.028 0.000 0.809 542 E CB -0.049 29.616 29.700 -0.057 0.000 0.749 542 E HN 0.309 nan 8.360 nan 0.000 0.450 543 M N 0.109 119.627 119.600 -0.136 0.000 2.159 543 M HA -0.152 4.250 4.480 -0.129 0.000 0.263 543 M C 2.427 178.849 176.300 0.203 0.000 1.063 543 M CA 0.971 56.165 55.300 -0.176 0.000 1.110 543 M CB -1.005 31.037 32.600 -0.931 0.000 1.374 543 M HN 0.170 nan 8.290 nan 0.000 0.411 544 L N 0.971 122.306 121.223 0.186 0.000 2.005 544 L HA -0.162 4.101 4.340 -0.129 0.000 0.207 544 L C 1.959 179.007 176.870 0.295 0.000 1.072 544 L CA 2.051 57.084 54.840 0.323 0.000 0.744 544 L CB -1.115 41.091 42.059 0.245 0.000 0.895 544 L HN 0.191 nan 8.230 nan 0.000 0.433 545 D N -0.259 120.259 120.400 0.196 0.000 2.200 545 D HA -0.273 4.289 4.640 -0.129 0.000 0.192 545 D C 2.082 178.471 176.300 0.148 0.000 1.008 545 D CA 1.611 55.706 54.000 0.159 0.000 0.872 545 D CB -0.094 40.764 40.800 0.097 0.000 0.923 545 D HN 0.518 nan 8.370 nan 0.000 0.447 546 A N -0.685 122.229 122.820 0.157 0.000 2.019 546 A HA -0.180 4.063 4.320 -0.129 0.000 0.219 546 A C 1.933 179.532 177.584 0.025 0.000 1.164 546 A CA 1.274 53.366 52.037 0.091 0.000 0.644 546 A CB -0.581 18.469 19.000 0.084 0.000 0.805 546 A HN 0.430 nan 8.150 nan 0.000 0.449 547 H N -1.467 117.676 119.070 0.121 0.000 2.544 547 H HA 0.057 4.595 4.556 -0.029 0.000 0.269 547 H C 1.805 177.151 175.328 0.029 0.000 0.970 547 H CA 0.966 57.063 56.048 0.082 0.000 1.219 547 H CB 0.205 30.029 29.762 0.104 0.000 1.421 547 H HN 0.512 nan 8.280 nan 0.000 0.555 548 R N 1.348 121.924 120.500 0.126 0.000 4.031 548 R HA 0.540 4.803 4.340 -0.129 0.000 0.269 548 R C 0.157 176.476 176.300 0.032 0.000 1.668 548 R CA 0.638 56.752 56.100 0.023 0.000 1.432 548 R CB -1.474 28.828 30.300 0.003 0.000 1.374 548 R HN 0.239 nan 8.270 nan 0.000 0.681 549 L N 0.000 121.238 121.223 0.026 0.000 2.949 549 L HA 0.000 4.262 4.340 -0.129 0.000 0.249 549 L CA 0.000 54.853 54.840 0.021 0.000 0.813 549 L CB 0.000 42.079 42.059 0.033 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502