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 1zky_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV 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 0.000 174.629 174.600 0.049 0.000 1.055 305 S CA 0.000 58.232 58.200 0.053 0.000 1.107 305 S CB 0.000 63.309 63.200 0.182 0.000 0.593 306 L N 4.153 125.393 121.223 0.028 0.000 2.275 306 L HA 0.175 4.511 4.340 -0.008 0.000 0.215 306 L C 2.792 179.671 176.870 0.016 0.000 1.119 306 L CA 1.961 56.810 54.840 0.016 0.000 0.790 306 L CB -0.707 41.356 42.059 0.006 0.000 0.919 306 L HN 0.814 nan 8.230 nan 0.000 0.443 307 A N -0.229 122.610 122.820 0.031 0.000 2.070 307 A HA -0.095 4.220 4.320 -0.008 0.000 0.220 307 A C 2.242 179.825 177.584 -0.001 0.000 1.159 307 A CA 1.354 53.400 52.037 0.016 0.000 0.656 307 A CB -0.670 18.349 19.000 0.032 0.000 0.800 307 A HN 0.442 nan 8.150 nan 0.000 0.453 308 L N -0.039 121.192 121.223 0.013 0.000 2.418 308 L HA -0.040 4.295 4.340 -0.008 0.000 0.218 308 L C 2.407 179.273 176.870 -0.006 0.000 1.125 308 L CA 1.143 55.982 54.840 -0.003 0.000 0.835 308 L CB -0.145 41.922 42.059 0.015 0.000 0.953 308 L HN 0.537 nan 8.230 nan 0.000 0.454 309 S N -0.842 114.856 115.700 -0.003 0.000 2.575 309 S HA 0.179 4.644 4.470 -0.008 0.000 0.215 309 S C 0.709 175.299 174.600 -0.016 0.000 0.966 309 S CA -0.410 57.786 58.200 -0.007 0.000 0.911 309 S CB -0.304 62.895 63.200 -0.002 0.000 0.780 309 S HN 0.179 nan 8.310 nan 0.000 0.514 310 L N 3.416 124.626 121.223 -0.022 0.000 2.426 310 L HA 0.246 4.581 4.340 -0.008 0.000 0.271 310 L C 1.178 178.018 176.870 -0.050 0.000 1.169 310 L CA -0.401 54.419 54.840 -0.033 0.000 0.836 310 L CB 0.589 42.627 42.059 -0.035 0.000 1.112 310 L HN 0.324 nan 8.230 nan 0.000 0.465 311 T N -0.338 114.181 114.554 -0.060 0.000 2.788 311 T HA 0.276 4.621 4.350 -0.008 0.000 0.287 311 T C 1.238 175.848 174.700 -0.149 0.000 1.007 311 T CA -0.184 61.859 62.100 -0.095 0.000 1.005 311 T CB 1.358 70.174 68.868 -0.086 0.000 1.012 311 T HN 0.652 nan 8.240 nan 0.000 0.530 312 A N 1.031 123.693 122.820 -0.264 0.000 1.908 312 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 312 A C 2.041 179.446 177.584 -0.298 0.000 1.181 312 A CA 1.916 53.730 52.037 -0.371 0.000 0.627 312 A CB -1.133 17.388 19.000 -0.798 0.000 0.818 312 A HN 0.907 nan 8.150 nan 0.000 0.445 313 D N -0.520 119.706 120.400 -0.289 0.000 2.144 313 D HA -0.142 4.493 4.640 -0.008 0.000 0.199 313 D C 2.210 178.476 176.300 -0.057 0.000 0.984 313 D CA 1.487 55.425 54.000 -0.104 0.000 0.834 313 D CB -0.382 40.398 40.800 -0.033 0.000 0.955 313 D HN 0.669 nan 8.370 nan 0.000 0.465 314 Q N -0.540 119.221 119.800 -0.065 0.000 2.123 314 Q HA -0.080 4.255 4.340 -0.008 0.000 0.199 314 Q C 2.069 178.046 176.000 -0.038 0.000 0.966 314 Q CA 0.765 56.544 55.803 -0.039 0.000 0.845 314 Q CB -0.083 28.634 28.738 -0.036 0.000 0.907 314 Q HN 0.179 nan 8.270 nan 0.000 0.439 315 M N 0.389 119.955 119.600 -0.057 0.000 2.065 315 M HA -0.164 4.311 4.480 -0.008 0.000 0.259 315 M C 1.975 178.254 176.300 -0.035 0.000 1.069 315 M CA 1.527 56.797 55.300 -0.050 0.000 1.110 315 M CB -0.344 32.218 32.600 -0.064 0.000 1.328 315 M HN 0.007 nan 8.290 nan 0.000 0.405 316 V N -0.576 119.318 119.914 -0.033 0.000 2.252 316 V HA -0.301 3.814 4.120 -0.008 0.000 0.249 316 V C 2.540 178.635 176.094 0.001 0.000 1.056 316 V CA 2.225 64.517 62.300 -0.012 0.000 1.022 316 V CB -1.428 30.399 31.823 0.007 0.000 0.641 316 V HN 0.723 nan 8.190 nan 0.000 0.445 317 S N -0.204 115.497 115.700 0.002 0.000 2.359 317 S HA -0.233 4.232 4.470 -0.008 0.000 0.224 317 S C 2.127 176.735 174.600 0.013 0.000 1.035 317 S CA 1.855 60.062 58.200 0.012 0.000 1.018 317 S CB -0.425 62.780 63.200 0.009 0.000 0.876 317 S HN 0.634 nan 8.310 nan 0.000 0.448 318 A N 1.372 124.193 122.820 0.001 0.000 1.902 318 A HA 0.036 4.351 4.320 -0.008 0.000 0.217 318 A C 2.268 179.858 177.584 0.010 0.000 1.181 318 A CA 1.558 53.596 52.037 0.000 0.000 0.623 318 A CB -0.795 18.196 19.000 -0.016 0.000 0.818 318 A HN 0.594 nan 8.150 nan 0.000 0.443 319 L N -0.764 120.465 121.223 0.009 0.000 2.056 319 L HA -0.142 4.193 4.340 -0.008 0.000 0.207 319 L C 2.578 179.493 176.870 0.074 0.000 1.078 319 L CA 0.910 55.774 54.840 0.039 0.000 0.749 319 L CB -0.617 41.451 42.059 0.014 0.000 0.901 319 L HN 0.363 nan 8.230 nan 0.000 0.433 320 L N -0.337 120.914 121.223 0.047 0.000 2.042 320 L HA -0.259 4.076 4.340 -0.008 0.000 0.210 320 L C 2.216 179.132 176.870 0.076 0.000 1.076 320 L CA 1.276 56.150 54.840 0.057 0.000 0.749 320 L CB -0.624 41.462 42.059 0.045 0.000 0.893 320 L HN 0.329 nan 8.230 nan 0.000 0.432 321 D N -0.097 120.342 120.400 0.066 0.000 2.264 321 D HA -0.096 4.539 4.640 -0.008 0.000 0.208 321 D C 2.032 178.389 176.300 0.095 0.000 0.966 321 D CA 1.297 55.339 54.000 0.069 0.000 0.864 321 D CB 0.244 41.074 40.800 0.050 0.000 0.933 321 D HN 0.332 nan 8.370 nan 0.000 0.499 322 A N 0.655 123.547 122.820 0.121 0.000 2.169 322 A HA -0.048 4.267 4.320 -0.008 0.000 0.212 322 A C 0.917 178.698 177.584 0.328 0.000 1.153 322 A CA 0.111 52.257 52.037 0.183 0.000 0.756 322 A CB 0.070 19.136 19.000 0.110 0.000 0.813 322 A HN -0.067 nan 8.150 nan 0.000 0.471 323 E N 1.876 122.221 120.200 0.242 0.000 2.765 323 E HA 0.014 4.359 4.350 -0.008 0.000 0.256 323 E C -2.009 174.664 176.600 0.121 0.000 0.935 323 E CA -0.739 55.754 56.400 0.154 0.000 0.954 323 E CB 0.195 29.956 29.700 0.101 0.000 0.908 323 E HN 0.420 nan 8.360 nan 0.000 0.500 324 P HA 0.203 nan 4.420 nan 0.000 0.273 324 P C -2.362 174.927 177.300 -0.018 0.000 1.250 324 P CA -1.039 62.087 63.100 0.044 0.000 0.793 324 P CB -0.206 31.492 31.700 -0.004 0.000 1.011 325 P HA 0.365 nan 4.420 nan 0.000 0.278 325 P C -0.251 176.969 177.300 -0.132 0.000 1.258 325 P CA -0.431 62.606 63.100 -0.106 0.000 0.811 325 P CB 0.825 32.439 31.700 -0.143 0.000 1.063 326 I N 1.595 122.110 120.570 -0.091 0.000 2.396 326 I HA 0.151 4.316 4.170 -0.008 0.000 0.289 326 I C 0.725 176.746 176.117 -0.160 0.000 1.056 326 I CA -0.369 60.858 61.300 -0.122 0.000 1.365 326 I CB 0.115 38.037 38.000 -0.129 0.000 1.407 326 I HN 0.099 nan 8.210 nan 0.000 0.509 327 L N 6.434 127.572 121.223 -0.142 0.000 2.416 327 L HA 0.409 4.744 4.340 -0.008 0.000 0.262 327 L C -0.599 176.195 176.870 -0.128 0.000 1.093 327 L CA -0.709 54.089 54.840 -0.070 0.000 0.801 327 L CB 0.720 42.775 42.059 -0.007 0.000 1.191 327 L HN 0.372 nan 8.230 nan 0.000 0.459 328 Y N -0.517 119.805 120.300 0.036 0.000 2.403 328 Y HA 0.263 4.808 4.550 -0.008 0.000 0.323 328 Y C 0.584 176.528 175.900 0.073 0.000 1.226 328 Y CA -0.287 57.845 58.100 0.054 0.000 1.235 328 Y CB 1.727 40.215 38.460 0.047 0.000 1.248 328 Y HN 0.484 nan 8.280 nan 0.000 0.489 329 S N 1.384 117.241 115.700 0.261 0.000 2.632 329 S HA 0.061 4.526 4.470 -0.008 0.000 0.271 329 S C 0.767 175.497 174.600 0.218 0.000 1.260 329 S CA -0.908 57.420 58.200 0.214 0.000 1.010 329 S CB 0.954 64.287 63.200 0.221 0.000 0.965 329 S HN 0.749 nan 8.310 nan 0.000 0.534 330 E N 0.815 121.121 120.200 0.177 0.000 2.476 330 E HA -0.100 4.245 4.350 -0.008 0.000 0.191 330 E C -0.191 176.506 176.600 0.161 0.000 1.064 330 E CA -0.189 56.293 56.400 0.137 0.000 0.866 330 E CB -0.368 29.392 29.700 0.100 0.000 0.952 330 E HN 0.670 nan 8.360 nan 0.000 0.492 331 Y N 3.056 123.410 120.300 0.090 0.000 2.865 331 Y HA -0.060 4.485 4.550 -0.008 0.000 0.338 331 Y C -0.311 175.611 175.900 0.038 0.000 1.269 331 Y CA -0.386 57.767 58.100 0.087 0.000 1.585 331 Y CB 0.272 38.819 38.460 0.146 0.000 1.224 331 Y HN -0.153 nan 8.280 nan 0.000 0.554 332 D N 9.466 129.610 120.400 -0.427 0.000 2.411 332 D HA 0.198 4.833 4.640 -0.008 0.000 0.225 332 D C -1.888 173.771 176.300 -1.069 0.000 1.156 332 D CA -2.447 51.228 54.000 -0.542 0.000 0.874 332 D CB 1.212 41.863 40.800 -0.249 0.000 1.034 332 D HN 0.393 nan 8.370 nan 0.000 0.502 333 P HA -0.091 nan 4.420 nan 0.000 0.234 333 P C 0.937 177.996 177.300 -0.401 0.000 1.167 333 P CA 0.809 63.364 63.100 -0.909 0.000 0.763 333 P CB -0.031 31.451 31.700 -0.364 0.000 0.835 334 T N -4.324 110.034 114.554 -0.328 0.000 3.107 334 T HA 0.160 4.505 4.350 -0.008 0.000 0.249 334 T C 0.962 175.563 174.700 -0.165 0.000 1.096 334 T CA -0.173 61.815 62.100 -0.186 0.000 1.012 334 T CB -0.104 68.681 68.868 -0.137 0.000 0.977 334 T HN 0.027 nan 8.240 nan 0.000 0.527 335 R N 2.280 122.650 120.500 -0.216 0.000 2.536 335 R HA 0.487 4.823 4.340 -0.008 0.000 0.279 335 R C -2.461 173.763 176.300 -0.128 0.000 1.001 335 R CA -2.111 53.911 56.100 -0.131 0.000 1.027 335 R CB 0.581 30.826 30.300 -0.093 0.000 1.096 335 R HN 0.264 nan 8.270 nan 0.000 0.502 336 P HA 0.104 nan 4.420 nan 0.000 0.276 336 P C -0.865 176.401 177.300 -0.056 0.000 1.244 336 P CA -0.083 62.964 63.100 -0.089 0.000 0.801 336 P CB 0.546 32.236 31.700 -0.016 0.000 1.006 337 F N 0.714 120.699 119.950 0.058 0.000 2.396 337 F HA 0.303 4.825 4.527 -0.008 0.000 0.343 337 F C 1.398 177.194 175.800 -0.007 0.000 1.104 337 F CA -0.032 57.971 58.000 0.006 0.000 1.161 337 F CB 1.346 40.316 39.000 -0.049 0.000 1.146 337 F HN 0.336 nan 8.300 nan 0.000 0.522 338 S N 1.284 117.109 115.700 0.207 0.000 2.632 338 S HA 0.262 4.727 4.470 -0.008 0.000 0.289 338 S C 0.554 175.178 174.600 0.041 0.000 1.115 338 S CA -0.846 57.409 58.200 0.092 0.000 0.889 338 S CB 1.774 65.013 63.200 0.064 0.000 1.116 338 S HN 0.783 nan 8.310 nan 0.000 0.486 339 E N 0.941 121.142 120.200 0.001 0.000 2.086 339 E HA -0.229 4.116 4.350 -0.008 0.000 0.200 339 E C 2.020 178.604 176.600 -0.027 0.000 1.012 339 E CA 1.810 58.192 56.400 -0.031 0.000 0.812 339 E CB -0.548 29.135 29.700 -0.028 0.000 0.743 339 E HN 0.794 nan 8.360 nan 0.000 0.453 340 A N 0.564 123.380 122.820 -0.007 0.000 1.930 340 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 340 A C 2.335 179.926 177.584 0.011 0.000 1.175 340 A CA 1.937 53.971 52.037 -0.005 0.000 0.627 340 A CB -0.686 18.314 19.000 0.000 0.000 0.815 340 A HN 0.465 nan 8.150 nan 0.000 0.443 341 S N -0.795 114.931 115.700 0.044 0.000 2.383 341 S HA -0.185 4.280 4.470 -0.008 0.000 0.227 341 S C 1.983 176.625 174.600 0.070 0.000 1.026 341 S CA 1.754 60.005 58.200 0.085 0.000 0.981 341 S CB -0.493 62.795 63.200 0.146 0.000 0.818 341 S HN 0.428 nan 8.310 nan 0.000 0.472 342 M N 1.605 121.211 119.600 0.010 0.000 2.067 342 M HA 0.076 4.551 4.480 -0.008 0.000 0.260 342 M C 2.141 178.359 176.300 -0.136 0.000 1.069 342 M CA 1.693 56.903 55.300 -0.150 0.000 1.117 342 M CB -0.689 31.721 32.600 -0.317 0.000 1.334 342 M HN 0.185 nan 8.290 nan 0.000 0.407 343 M N -0.161 119.382 119.600 -0.094 0.000 2.106 343 M HA -0.120 4.355 4.480 -0.008 0.000 0.259 343 M C 2.266 178.540 176.300 -0.043 0.000 1.068 343 M CA 1.876 57.135 55.300 -0.068 0.000 1.100 343 M CB -2.269 30.300 32.600 -0.051 0.000 1.351 343 M HN 0.536 nan 8.290 nan 0.000 0.404 344 G N 0.224 109.013 108.800 -0.019 0.000 2.446 344 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.217 344 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.217 344 G C 1.684 176.590 174.900 0.010 0.000 1.168 344 G CA 0.560 45.663 45.100 0.005 0.000 0.771 344 G HN 0.416 nan 8.290 nan 0.000 0.551 345 L N -0.093 121.137 121.223 0.011 0.000 2.046 345 L HA -0.038 4.297 4.340 -0.008 0.000 0.208 345 L C 2.927 179.779 176.870 -0.030 0.000 1.077 345 L CA 0.669 55.521 54.840 0.020 0.000 0.747 345 L CB -0.401 41.679 42.059 0.034 0.000 0.896 345 L HN 0.208 nan 8.230 nan 0.000 0.432 346 L N -0.757 120.404 121.223 -0.104 0.000 2.044 346 L HA -0.134 4.201 4.340 -0.008 0.000 0.205 346 L C 2.863 179.720 176.870 -0.022 0.000 1.075 346 L CA 1.720 56.475 54.840 -0.141 0.000 0.747 346 L CB -1.087 40.812 42.059 -0.266 0.000 0.903 346 L HN 0.414 nan 8.230 nan 0.000 0.435 347 T N -2.922 111.630 114.554 -0.003 0.000 2.821 347 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 347 T C 1.791 176.513 174.700 0.036 0.000 1.046 347 T CA 1.346 63.466 62.100 0.032 0.000 1.139 347 T CB -0.507 68.374 68.868 0.022 0.000 0.871 347 T HN 0.259 nan 8.240 nan 0.000 0.454 348 N N 1.377 120.095 118.700 0.031 0.000 2.084 348 N HA -0.102 4.633 4.740 -0.008 0.000 0.190 348 N C 1.987 177.533 175.510 0.060 0.000 1.030 348 N CA 1.480 54.556 53.050 0.043 0.000 0.849 348 N CB -0.516 37.999 38.487 0.048 0.000 1.012 348 N HN 0.370 nan 8.380 nan 0.000 0.423 349 L N 1.490 122.751 121.223 0.064 0.000 2.012 349 L HA -0.092 4.243 4.340 -0.008 0.000 0.210 349 L C 2.440 179.369 176.870 0.099 0.000 1.073 349 L CA 2.230 57.121 54.840 0.085 0.000 0.748 349 L CB -1.211 40.897 42.059 0.083 0.000 0.891 349 L HN 0.241 nan 8.230 nan 0.000 0.431 350 A N -0.673 122.209 122.820 0.104 0.000 1.883 350 A HA -0.334 3.981 4.320 -0.008 0.000 0.217 350 A C 2.101 179.746 177.584 0.101 0.000 1.186 350 A CA 2.091 54.210 52.037 0.136 0.000 0.624 350 A CB -1.255 17.853 19.000 0.180 0.000 0.822 350 A HN 0.662 nan 8.150 nan 0.000 0.444 351 D N -1.077 119.358 120.400 0.059 0.000 2.104 351 D HA -0.198 4.437 4.640 -0.008 0.000 0.194 351 D C 2.143 178.472 176.300 0.048 0.000 0.994 351 D CA 1.644 55.656 54.000 0.021 0.000 0.830 351 D CB -0.095 40.709 40.800 0.006 0.000 0.959 351 D HN 0.438 nan 8.370 nan 0.000 0.452 352 R N -0.099 120.449 120.500 0.081 0.000 2.092 352 R HA -0.067 4.269 4.340 -0.008 0.000 0.231 352 R C 2.381 178.800 176.300 0.197 0.000 1.119 352 R CA 1.294 57.468 56.100 0.123 0.000 0.970 352 R CB -0.127 30.255 30.300 0.137 0.000 0.864 352 R HN 0.407 nan 8.270 nan 0.000 0.440 353 E N 0.602 120.903 120.200 0.169 0.000 2.106 353 E HA -0.158 4.187 4.350 -0.008 0.000 0.192 353 E C 2.037 178.741 176.600 0.174 0.000 0.984 353 E CA 0.780 57.289 56.400 0.182 0.000 0.806 353 E CB -0.042 29.733 29.700 0.126 0.000 0.750 353 E HN 0.287 nan 8.360 nan 0.000 0.458 354 L N 0.630 121.927 121.223 0.123 0.000 2.043 354 L HA -0.237 4.098 4.340 -0.008 0.000 0.212 354 L C 2.460 179.375 176.870 0.074 0.000 1.075 354 L CA 1.006 55.898 54.840 0.086 0.000 0.752 354 L CB -0.497 41.560 42.059 -0.004 0.000 0.891 354 L HN 0.089 nan 8.230 nan 0.000 0.432 355 V N -1.205 118.733 119.914 0.041 0.000 2.407 355 V HA -0.294 3.821 4.120 -0.008 0.000 0.248 355 V C 2.404 178.475 176.094 -0.039 0.000 1.055 355 V CA 1.604 63.888 62.300 -0.026 0.000 1.049 355 V CB -0.863 30.903 31.823 -0.095 0.000 0.662 355 V HN 0.475 nan 8.190 nan 0.000 0.455 356 H N -0.964 118.151 119.070 0.076 0.000 2.428 356 H HA -0.039 4.512 4.556 -0.008 0.000 0.296 356 H C 2.225 177.638 175.328 0.142 0.000 1.062 356 H CA 1.822 57.928 56.048 0.095 0.000 1.350 356 H CB 0.002 29.809 29.762 0.075 0.000 1.403 356 H HN 0.402 nan 8.280 nan 0.000 0.533 357 M N 0.568 120.313 119.600 0.241 0.000 2.086 357 M HA -0.134 4.341 4.480 -0.008 0.000 0.261 357 M C 2.048 178.542 176.300 0.322 0.000 1.067 357 M CA 1.417 56.884 55.300 0.278 0.000 1.116 357 M CB -0.100 32.621 32.600 0.202 0.000 1.348 357 M HN 0.095 nan 8.290 nan 0.000 0.407 358 I N 0.964 121.643 120.570 0.182 0.000 2.208 358 I HA -0.354 3.811 4.170 -0.008 0.000 0.245 358 I C 1.489 177.663 176.117 0.096 0.000 1.097 358 I CA 1.751 63.123 61.300 0.119 0.000 1.363 358 I CB -0.605 37.444 38.000 0.081 0.000 1.051 358 I HN 0.432 nan 8.210 nan 0.000 0.413 359 N N -0.469 118.300 118.700 0.114 0.000 2.354 359 N HA -0.189 4.546 4.740 -0.008 0.000 0.179 359 N C 1.422 177.003 175.510 0.118 0.000 1.021 359 N CA 0.719 53.826 53.050 0.095 0.000 0.887 359 N CB -0.260 38.274 38.487 0.078 0.000 0.974 359 N HN 0.479 nan 8.380 nan 0.000 0.437 360 W N 1.966 123.265 121.300 -0.002 0.000 2.381 360 W HA -0.019 4.636 4.660 -0.010 0.000 0.301 360 W C 2.171 178.623 176.519 -0.110 0.000 1.205 360 W CA 1.551 58.877 57.345 -0.031 0.000 1.285 360 W CB -0.430 29.017 29.460 -0.021 0.000 1.133 360 W HN 0.013 nan 8.180 nan 0.000 0.521 361 A N 1.024 123.530 122.820 -0.524 0.000 1.908 361 A HA -0.235 4.080 4.320 -0.008 0.000 0.218 361 A C 1.923 179.046 177.584 -0.767 0.000 1.181 361 A CA 2.145 53.484 52.037 -1.164 0.000 0.627 361 A CB -0.845 17.494 19.000 -1.102 0.000 0.818 361 A HN 0.402 nan 8.150 nan 0.000 0.445 362 K N -0.825 119.425 120.400 -0.250 0.000 2.281 362 K HA -0.102 4.213 4.320 -0.008 0.000 0.203 362 K C 1.935 178.501 176.600 -0.057 0.000 1.046 362 K CA 1.366 57.671 56.287 0.029 0.000 0.938 362 K CB -0.117 32.422 32.500 0.066 0.000 0.737 362 K HN 0.385 nan 8.250 nan 0.000 0.458 363 R N 0.175 120.558 120.500 -0.196 0.000 2.300 363 R HA 0.095 4.430 4.340 -0.008 0.000 0.199 363 R C -0.281 175.879 176.300 -0.234 0.000 0.920 363 R CA -0.104 55.900 56.100 -0.161 0.000 1.046 363 R CB 0.633 30.875 30.300 -0.097 0.000 0.984 363 R HN -0.098 nan 8.270 nan 0.000 0.493 364 V N 3.826 123.493 119.914 -0.412 0.000 2.439 364 V HA 0.098 4.213 4.120 -0.008 0.000 0.271 364 V C -2.097 173.917 176.094 -0.133 0.000 1.040 364 V CA -1.643 60.438 62.300 -0.365 0.000 1.002 364 V CB 0.824 32.272 31.823 -0.626 0.000 1.000 364 V HN 0.001 nan 8.190 nan 0.000 0.477 365 P HA 0.115 nan 4.420 nan 0.000 0.258 365 P C 1.017 178.325 177.300 0.015 0.000 1.172 365 P CA 1.629 64.713 63.100 -0.026 0.000 0.762 365 P CB 0.294 31.973 31.700 -0.036 0.000 0.764 366 G N 2.772 111.615 108.800 0.071 0.000 2.241 366 G HA2 -0.374 3.582 3.960 -0.008 0.000 0.244 366 G HA3 -0.374 3.582 3.960 -0.008 0.000 0.244 366 G C 0.856 175.874 174.900 0.197 0.000 0.998 366 G CA 0.172 45.375 45.100 0.172 0.000 0.621 366 G HN 0.508 nan 8.290 nan 0.000 0.519 367 F N 1.969 121.905 119.950 -0.024 0.000 2.134 367 F HA -0.003 4.518 4.527 -0.009 0.000 0.299 367 F C 2.674 178.458 175.800 -0.027 0.000 1.097 367 F CA 2.816 60.789 58.000 -0.045 0.000 1.264 367 F CB 0.013 38.932 39.000 -0.136 0.000 1.001 367 F HN 0.423 nan 8.300 nan 0.000 0.479 368 V N -2.780 117.142 119.914 0.013 0.000 3.141 368 V HA -0.125 3.990 4.120 -0.008 0.000 0.265 368 V C 1.374 177.393 176.094 -0.125 0.000 1.126 368 V CA 1.674 63.928 62.300 -0.077 0.000 1.141 368 V CB -0.829 30.996 31.823 0.004 0.000 0.743 368 V HN 0.193 nan 8.190 nan 0.000 0.492 369 D N 0.945 121.276 120.400 -0.115 0.000 2.312 369 D HA 0.138 4.773 4.640 -0.008 0.000 0.211 369 D C 0.870 177.016 176.300 -0.256 0.000 0.964 369 D CA 0.637 54.518 54.000 -0.199 0.000 0.877 369 D CB 0.011 40.633 40.800 -0.296 0.000 0.924 369 D HN 0.469 nan 8.370 nan 0.000 0.515 370 L N 0.840 121.912 121.223 -0.252 0.000 2.399 370 L HA 0.190 4.525 4.340 -0.008 0.000 0.266 370 L C 1.245 177.980 176.870 -0.225 0.000 1.114 370 L CA -0.745 53.941 54.840 -0.257 0.000 0.804 370 L CB 0.940 42.809 42.059 -0.315 0.000 1.146 370 L HN -0.083 nan 8.230 nan 0.000 0.451 371 T N -1.179 113.277 114.554 -0.163 0.000 2.791 371 T HA -0.009 4.336 4.350 -0.008 0.000 0.323 371 T C 0.960 175.610 174.700 -0.083 0.000 1.082 371 T CA -0.487 61.556 62.100 -0.096 0.000 1.084 371 T CB 0.672 69.513 68.868 -0.046 0.000 0.992 371 T HN 0.493 nan 8.240 nan 0.000 0.547 372 L N 0.628 121.832 121.223 -0.032 0.000 2.131 372 L HA -0.085 4.250 4.340 -0.008 0.000 0.210 372 L C 2.515 179.409 176.870 0.040 0.000 1.092 372 L CA 1.913 56.747 54.840 -0.010 0.000 0.759 372 L CB -1.355 40.714 42.059 0.016 0.000 0.903 372 L HN 0.967 nan 8.230 nan 0.000 0.435 373 H N -0.668 118.400 119.070 -0.002 0.000 2.326 373 H HA -0.143 4.407 4.556 -0.009 0.000 0.301 373 H C 1.557 176.963 175.328 0.129 0.000 1.081 373 H CA 1.989 58.068 56.048 0.053 0.000 1.334 373 H CB 0.110 29.893 29.762 0.035 0.000 1.385 373 H HN 0.353 nan 8.280 nan 0.000 0.504 374 D N 0.613 121.132 120.400 0.199 0.000 2.117 374 D HA -0.140 4.495 4.640 -0.008 0.000 0.197 374 D C 2.518 178.935 176.300 0.195 0.000 0.987 374 D CA 0.998 55.153 54.000 0.258 0.000 0.829 374 D CB -0.273 40.516 40.800 -0.018 0.000 0.961 374 D HN 0.542 nan 8.370 nan 0.000 0.460 375 Q N 0.210 119.982 119.800 -0.047 0.000 2.014 375 Q HA -0.138 4.197 4.340 -0.008 0.000 0.207 375 Q C 2.400 178.515 176.000 0.193 0.000 0.993 375 Q CA 1.221 56.969 55.803 -0.092 0.000 0.850 375 Q CB -0.315 28.237 28.738 -0.309 0.000 0.916 375 Q HN 0.158 nan 8.270 nan 0.000 0.417 376 V N 0.590 120.561 119.914 0.095 0.000 2.278 376 V HA -0.335 3.780 4.120 -0.008 0.000 0.251 376 V C 2.213 178.344 176.094 0.061 0.000 1.062 376 V CA 2.465 64.806 62.300 0.069 0.000 1.038 376 V CB -0.763 31.054 31.823 -0.009 0.000 0.646 376 V HN 0.460 nan 8.190 nan 0.000 0.447 377 H N -0.386 118.649 119.070 -0.058 0.000 2.353 377 H HA -0.119 4.431 4.556 -0.009 0.000 0.300 377 H C 2.047 177.350 175.328 -0.041 0.000 1.090 377 H CA 1.988 57.974 56.048 -0.104 0.000 1.327 377 H CB -0.186 29.472 29.762 -0.174 0.000 1.383 377 H HN 0.336 nan 8.280 nan 0.000 0.508 378 L N -0.347 120.910 121.223 0.056 0.000 1.994 378 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 378 L C 2.604 179.525 176.870 0.083 0.000 1.071 378 L CA 1.270 56.153 54.840 0.071 0.000 0.745 378 L CB -0.551 41.699 42.059 0.318 0.000 0.892 378 L HN 0.316 nan 8.230 nan 0.000 0.431 379 L N -0.512 120.822 121.223 0.185 0.000 2.042 379 L HA -0.174 4.161 4.340 -0.008 0.000 0.210 379 L C 1.475 178.487 176.870 0.237 0.000 1.076 379 L CA 0.823 55.784 54.840 0.202 0.000 0.749 379 L CB -0.411 41.771 42.059 0.205 0.000 0.893 379 L HN 0.312 nan 8.230 nan 0.000 0.432 383 W N 0.804 122.137 121.300 0.057 0.000 2.275 383 W HA -0.302 4.354 4.660 -0.007 0.000 0.321 383 W C 1.208 177.737 176.519 0.016 0.000 1.269 383 W CA 1.954 59.325 57.345 0.043 0.000 1.274 383 W CB -1.208 28.282 29.460 0.049 0.000 1.141 383 W HN 0.354 nan 8.180 nan 0.000 0.493 384 L N 1.818 122.448 121.223 -0.989 0.000 2.072 384 L HA -0.086 4.250 4.340 -0.008 0.000 0.205 384 L C 2.709 179.357 176.870 -0.370 0.000 1.079 384 L CA 2.196 56.488 54.840 -0.912 0.000 0.752 384 L CB -1.118 40.136 42.059 -1.341 0.000 0.906 384 L HN 0.028 nan 8.230 nan 0.000 0.436 385 E N -0.468 119.558 120.200 -0.290 0.000 2.118 385 E HA -0.252 4.093 4.350 -0.008 0.000 0.195 385 E C 2.227 178.788 176.600 -0.065 0.000 0.992 385 E CA 1.768 58.091 56.400 -0.129 0.000 0.804 385 E CB -0.196 29.456 29.700 -0.079 0.000 0.741 385 E HN 0.557 nan 8.360 nan 0.000 0.458 386 I N 0.724 121.261 120.570 -0.053 0.000 2.353 386 I HA -0.239 3.926 4.170 -0.008 0.000 0.248 386 I C 2.306 178.398 176.117 -0.043 0.000 1.119 386 I CA 0.693 61.962 61.300 -0.052 0.000 1.417 386 I CB -0.143 37.833 38.000 -0.041 0.000 1.078 386 I HN 0.103 nan 8.210 nan 0.000 0.421 387 L N -0.083 121.140 121.223 -0.001 0.000 2.017 387 L HA -0.239 4.096 4.340 -0.008 0.000 0.208 387 L C 2.681 179.550 176.870 -0.002 0.000 1.073 387 L CA 1.576 56.434 54.840 0.029 0.000 0.745 387 L CB -0.428 41.693 42.059 0.104 0.000 0.894 387 L HN 0.268 nan 8.230 nan 0.000 0.432 388 M N -0.736 118.842 119.600 -0.036 0.000 2.099 388 M HA -0.234 4.241 4.480 -0.008 0.000 0.262 388 M C 2.409 178.683 176.300 -0.043 0.000 1.067 388 M CA 1.808 57.070 55.300 -0.063 0.000 1.124 388 M CB -0.404 32.149 32.600 -0.079 0.000 1.353 388 M HN 0.229 nan 8.290 nan 0.000 0.410 389 I N 0.437 121.030 120.570 0.039 0.000 2.286 389 I HA -0.152 4.013 4.170 -0.008 0.000 0.248 389 I C 2.215 178.510 176.117 0.296 0.000 1.115 389 I CA 1.630 63.037 61.300 0.178 0.000 1.392 389 I CB -0.358 37.799 38.000 0.261 0.000 1.065 389 I HN 0.234 nan 8.210 nan 0.000 0.418 390 G N 0.748 109.690 108.800 0.237 0.000 2.402 390 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.216 390 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.216 390 G C 1.553 176.472 174.900 0.031 0.000 1.162 390 G CA 0.910 46.149 45.100 0.232 0.000 0.777 390 G HN 0.407 nan 8.290 nan 0.000 0.539 391 L N 0.947 122.127 121.223 -0.072 0.000 1.989 391 L HA -0.076 4.259 4.340 -0.008 0.000 0.211 391 L C 2.947 179.638 176.870 -0.298 0.000 1.071 391 L CA 1.664 56.360 54.840 -0.241 0.000 0.749 391 L CB -0.729 41.124 42.059 -0.344 0.000 0.890 391 L HN 0.088 nan 8.230 nan 0.000 0.431 392 V N -0.634 119.106 119.914 -0.290 0.000 2.332 392 V HA -0.344 3.771 4.120 -0.008 0.000 0.248 392 V C 2.217 178.104 176.094 -0.346 0.000 1.055 392 V CA 2.230 64.270 62.300 -0.433 0.000 1.038 392 V CB -1.081 30.344 31.823 -0.663 0.000 0.651 392 V HN 0.773 nan 8.190 nan 0.000 0.450 393 W N 1.388 122.485 121.300 -0.339 0.000 2.335 393 W HA -0.223 4.432 4.660 -0.009 0.000 0.311 393 W C 2.575 178.903 176.519 -0.319 0.000 1.213 393 W CA 1.867 59.005 57.345 -0.343 0.000 1.274 393 W CB -0.273 28.619 29.460 -0.947 0.000 1.148 393 W HN 0.185 nan 8.180 nan 0.000 0.498 394 R N 0.074 120.354 120.500 -0.367 0.000 2.193 394 R HA -0.095 4.240 4.340 -0.008 0.000 0.229 394 R C 2.040 178.148 176.300 -0.320 0.000 1.110 394 R CA 1.631 57.504 56.100 -0.377 0.000 0.988 394 R CB -0.443 29.720 30.300 -0.229 0.000 0.871 394 R HN 0.068 nan 8.270 nan 0.000 0.458 395 S N 0.262 115.771 115.700 -0.319 0.000 2.556 395 S HA 0.122 4.587 4.470 -0.008 0.000 0.216 395 S C 1.563 176.026 174.600 -0.227 0.000 0.970 395 S CA -0.142 57.922 58.200 -0.226 0.000 0.912 395 S CB 0.233 63.245 63.200 -0.314 0.000 0.790 395 S HN 0.194 nan 8.310 nan 0.000 0.504 396 M N 1.316 120.715 119.600 -0.335 0.000 2.089 396 M HA -0.147 4.328 4.480 -0.008 0.000 0.257 396 M C 1.093 177.229 176.300 -0.273 0.000 1.071 396 M CA 1.443 56.566 55.300 -0.295 0.000 1.096 396 M CB -0.156 32.215 32.600 -0.383 0.000 1.330 396 M HN 0.090 nan 8.290 nan 0.000 0.403 397 E N -0.756 119.226 120.200 -0.363 0.000 2.403 397 E HA 0.077 4.422 4.350 -0.008 0.000 0.188 397 E C -0.395 175.856 176.600 -0.581 0.000 1.056 397 E CA 0.373 56.521 56.400 -0.421 0.000 0.892 397 E CB -0.157 29.274 29.700 -0.448 0.000 1.049 397 E HN 0.471 nan 8.360 nan 0.000 0.465 398 H N 0.238 119.202 119.070 -0.176 0.000 2.348 398 H HA 0.276 4.827 4.556 -0.008 0.000 0.232 398 H C -2.338 172.910 175.328 -0.133 0.000 1.419 398 H CA -2.141 53.822 56.048 -0.142 0.000 1.416 398 H CB 0.521 30.193 29.762 -0.151 0.000 1.510 398 H HN -0.067 nan 8.280 nan 0.000 0.507 399 P HA -0.003 nan 4.420 nan 0.000 0.265 399 P C 1.215 178.495 177.300 -0.032 0.000 1.193 399 P CA 1.105 64.172 63.100 -0.054 0.000 0.765 399 P CB 0.658 32.325 31.700 -0.055 0.000 0.823 400 G N 1.484 110.257 108.800 -0.046 0.000 2.189 400 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.267 400 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.267 400 G C -0.039 174.843 174.900 -0.031 0.000 0.975 400 G CA 0.289 45.371 45.100 -0.030 0.000 0.644 400 G HN 0.577 nan 8.290 nan 0.000 0.537 401 K N -0.754 119.612 120.400 -0.058 0.000 2.435 401 K HA 0.745 5.060 4.320 -0.008 0.000 0.251 401 K C -0.582 175.896 176.600 -0.203 0.000 0.954 401 K CA -0.979 55.255 56.287 -0.088 0.000 0.820 401 K CB 2.137 34.603 32.500 -0.056 0.000 1.292 401 K HN 0.066 nan 8.250 nan 0.000 0.436 402 L N 2.795 123.837 121.223 -0.302 0.000 2.298 402 L HA 0.332 4.667 4.340 -0.008 0.000 0.284 402 L C -0.694 175.889 176.870 -0.477 0.000 1.013 402 L CA -0.987 53.532 54.840 -0.535 0.000 0.824 402 L CB 1.221 42.716 42.059 -0.940 0.000 1.221 402 L HN 0.364 nan 8.230 nan 0.000 0.418 403 L N 3.546 124.496 121.223 -0.454 0.000 2.387 403 L HA 0.221 4.556 4.340 -0.008 0.000 0.267 403 L C 0.501 177.174 176.870 -0.327 0.000 1.197 403 L CA 0.503 55.133 54.840 -0.351 0.000 1.070 403 L CB -0.261 41.596 42.059 -0.336 0.000 1.349 403 L HN 0.394 nan 8.230 nan 0.000 0.422 404 F N 2.522 122.361 119.950 -0.184 0.000 2.186 404 F HA 0.140 4.662 4.527 -0.008 0.000 0.299 404 F C 1.455 177.184 175.800 -0.119 0.000 1.090 404 F CA 1.041 58.958 58.000 -0.138 0.000 1.307 404 F CB -0.144 38.790 39.000 -0.110 0.000 1.019 404 F HN 0.566 nan 8.300 nan 0.000 0.489 405 A N -1.739 121.105 122.820 0.040 0.000 2.612 405 A HA 0.518 4.833 4.320 -0.008 0.000 0.293 405 A C -2.122 175.387 177.584 -0.126 0.000 1.075 405 A CA -1.084 50.912 52.037 -0.068 0.000 0.680 405 A CB 0.441 19.446 19.000 0.009 0.000 1.279 405 A HN -0.163 nan 8.150 nan 0.000 0.411 406 P HA -0.116 nan 4.420 nan 0.000 0.219 406 P C 0.642 177.952 177.300 0.017 0.000 1.146 406 P CA 1.706 64.699 63.100 -0.178 0.000 0.808 406 P CB 0.080 31.583 31.700 -0.329 0.000 0.779 407 N N -0.920 117.856 118.700 0.126 0.000 2.273 407 N HA 0.101 4.836 4.740 -0.008 0.000 0.231 407 N C -0.194 175.468 175.510 0.252 0.000 1.134 407 N CA -0.055 53.139 53.050 0.240 0.000 0.856 407 N CB -0.088 38.611 38.487 0.352 0.000 1.068 407 N HN 0.071 nan 8.380 nan 0.000 0.510 408 L N 0.757 122.072 121.223 0.153 0.000 2.448 408 L HA 0.443 4.778 4.340 -0.008 0.000 0.257 408 L C -1.748 175.181 176.870 0.098 0.000 1.504 408 L CA -0.681 54.249 54.840 0.150 0.000 0.852 408 L CB 0.979 43.124 42.059 0.144 0.000 1.051 408 L HN 0.053 nan 8.230 nan 0.000 0.518 409 L N 3.411 124.666 121.223 0.054 0.000 2.276 409 L HA 0.637 4.972 4.340 -0.008 0.000 0.286 409 L C -1.327 175.564 176.870 0.035 0.000 1.024 409 L CA -0.048 54.775 54.840 -0.029 0.000 0.826 409 L CB 1.021 42.993 42.059 -0.145 0.000 1.211 409 L HN 0.373 nan 8.230 nan 0.000 0.422 410 L N 4.122 125.388 121.223 0.071 0.000 2.329 410 L HA 0.527 4.862 4.340 -0.008 0.000 0.279 410 L C -0.374 176.564 176.870 0.114 0.000 1.014 410 L CA -1.037 53.880 54.840 0.128 0.000 0.814 410 L CB 1.770 43.972 42.059 0.238 0.000 1.257 410 L HN 0.618 nan 8.230 nan 0.000 0.424 411 D N 0.947 121.420 120.400 0.123 0.000 2.411 411 D HA 0.131 4.766 4.640 -0.008 0.000 0.251 411 D C 1.040 177.476 176.300 0.227 0.000 1.201 411 D CA -0.736 53.333 54.000 0.115 0.000 0.996 411 D CB 0.822 41.665 40.800 0.071 0.000 1.101 411 D HN 0.407 nan 8.370 nan 0.000 0.504 412 R N 0.168 120.779 120.500 0.185 0.000 2.096 412 R HA -0.217 4.118 4.340 -0.008 0.000 0.240 412 R C 1.021 177.374 176.300 0.089 0.000 1.139 412 R CA 1.523 57.756 56.100 0.221 0.000 0.952 412 R CB -0.527 29.849 30.300 0.127 0.000 0.854 412 R HN 0.489 nan 8.270 nan 0.000 0.436 413 N N 0.962 119.686 118.700 0.040 0.000 2.381 413 N HA -0.141 4.594 4.740 -0.008 0.000 0.182 413 N C 1.623 177.100 175.510 -0.055 0.000 1.025 413 N CA 1.046 54.087 53.050 -0.015 0.000 0.888 413 N CB -0.128 38.361 38.487 0.003 0.000 0.965 413 N HN 0.497 nan 8.380 nan 0.000 0.438 414 Q N -0.253 119.530 119.800 -0.028 0.000 2.297 414 Q HA 0.047 4.382 4.340 -0.008 0.000 0.204 414 Q C 2.040 177.855 176.000 -0.309 0.000 0.962 414 Q CA 0.834 56.579 55.803 -0.096 0.000 0.879 414 Q CB -0.071 28.653 28.738 -0.025 0.000 0.947 414 Q HN 0.362 nan 8.270 nan 0.000 0.462 415 G N 1.436 109.931 108.800 -0.508 0.000 2.432 415 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.219 415 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.219 415 G C 0.574 175.097 174.900 -0.629 0.000 1.135 415 G CA 0.249 44.620 45.100 -1.216 0.000 0.767 415 G HN 0.167 nan 8.290 nan 0.000 0.550 419 E N 2.624 122.822 120.200 -0.003 0.000 2.417 419 E HA 0.394 4.739 4.350 -0.008 0.000 0.261 419 E C 1.280 177.938 176.600 0.097 0.000 1.000 419 E CA 1.285 57.694 56.400 0.014 0.000 0.919 419 E CB 0.686 30.395 29.700 0.015 0.000 0.955 419 E HN 1.416 nan 8.360 nan 0.000 0.455 420 G N 4.388 113.186 108.800 -0.004 0.000 2.253 420 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.251 420 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.251 420 G C 0.801 175.476 174.900 -0.374 0.000 0.998 420 G CA 0.550 45.621 45.100 -0.048 0.000 0.621 420 G HN 0.637 nan 8.290 nan 0.000 0.524 421 M N 0.359 119.699 119.600 -0.432 0.000 2.254 421 M HA 0.213 4.688 4.480 -0.008 0.000 0.265 421 M C 2.412 178.470 176.300 -0.402 0.000 1.066 421 M CA 2.030 56.978 55.300 -0.586 0.000 1.123 421 M CB -0.051 32.307 32.600 -0.403 0.000 1.388 421 M HN 0.304 nan 8.290 nan 0.000 0.425 422 V N 0.667 120.368 119.914 -0.354 0.000 2.594 422 V HA -0.252 3.863 4.120 -0.008 0.000 0.253 422 V C 1.590 177.640 176.094 -0.075 0.000 1.069 422 V CA 2.091 64.238 62.300 -0.255 0.000 1.082 422 V CB -0.384 31.324 31.823 -0.192 0.000 0.680 422 V HN 0.518 nan 8.190 nan 0.000 0.469 423 E N 0.008 120.151 120.200 -0.095 0.000 2.077 423 E HA -0.156 4.189 4.350 -0.008 0.000 0.193 423 E C 2.051 178.650 176.600 -0.002 0.000 0.989 423 E CA 1.619 57.994 56.400 -0.040 0.000 0.800 423 E CB -0.193 29.474 29.700 -0.055 0.000 0.746 423 E HN 0.526 nan 8.360 nan 0.000 0.452 424 I N -0.054 120.502 120.570 -0.024 0.000 2.202 424 I HA -0.211 3.954 4.170 -0.008 0.000 0.242 424 I C 2.087 178.304 176.117 0.168 0.000 1.091 424 I CA 1.335 62.662 61.300 0.044 0.000 1.368 424 I CB -1.178 36.830 38.000 0.013 0.000 1.058 424 I HN 0.137 nan 8.210 nan 0.000 0.410 425 F N 1.711 121.622 119.950 -0.065 0.000 2.091 425 F HA -0.300 4.222 4.527 -0.008 0.000 0.299 425 F C 2.480 178.244 175.800 -0.058 0.000 1.103 425 F CA 1.284 59.258 58.000 -0.044 0.000 1.228 425 F CB -0.250 38.730 39.000 -0.034 0.000 0.984 425 F HN 0.155 nan 8.300 nan 0.000 0.477 426 D N 0.072 120.561 120.400 0.149 0.000 2.123 426 D HA -0.213 4.422 4.640 -0.008 0.000 0.196 426 D C 2.224 178.533 176.300 0.014 0.000 0.992 426 D CA 1.468 55.502 54.000 0.058 0.000 0.833 426 D CB -0.353 40.472 40.800 0.041 0.000 0.954 426 D HN 0.323 nan 8.370 nan 0.000 0.455 427 M N -0.146 119.468 119.600 0.023 0.000 2.132 427 M HA -0.073 4.402 4.480 -0.008 0.000 0.263 427 M C 2.350 178.619 176.300 -0.051 0.000 1.065 427 M CA 0.832 56.137 55.300 0.008 0.000 1.122 427 M CB -0.139 32.493 32.600 0.053 0.000 1.365 427 M HN -0.018 nan 8.290 nan 0.000 0.411 428 L N 0.016 121.188 121.223 -0.084 0.000 2.046 428 L HA -0.216 4.119 4.340 -0.008 0.000 0.208 428 L C 2.336 179.070 176.870 -0.225 0.000 1.077 428 L CA 1.138 55.867 54.840 -0.184 0.000 0.747 428 L CB -0.591 41.314 42.059 -0.256 0.000 0.896 428 L HN 0.321 nan 8.230 nan 0.000 0.432 429 L N -0.645 120.472 121.223 -0.176 0.000 2.056 429 L HA -0.166 4.169 4.340 -0.008 0.000 0.207 429 L C 2.853 179.642 176.870 -0.135 0.000 1.078 429 L CA 1.072 55.814 54.840 -0.162 0.000 0.749 429 L CB -0.665 41.335 42.059 -0.099 0.000 0.901 429 L HN 0.233 nan 8.230 nan 0.000 0.433 430 A N -0.446 122.312 122.820 -0.102 0.000 1.933 430 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 430 A C 2.344 179.858 177.584 -0.117 0.000 1.175 430 A CA 2.237 54.220 52.037 -0.091 0.000 0.628 430 A CB -0.834 18.124 19.000 -0.071 0.000 0.814 430 A HN 0.389 nan 8.150 nan 0.000 0.444 431 T N -0.605 113.856 114.554 -0.156 0.000 2.777 431 T HA -0.129 4.216 4.350 -0.008 0.000 0.266 431 T C 2.254 176.765 174.700 -0.315 0.000 1.040 431 T CA 1.630 63.614 62.100 -0.194 0.000 1.141 431 T CB -0.357 68.372 68.868 -0.232 0.000 0.868 431 T HN 0.528 nan 8.240 nan 0.000 0.444 432 S N 0.877 116.353 115.700 -0.373 0.000 2.370 432 S HA -0.157 4.308 4.470 -0.008 0.000 0.226 432 S C 2.351 176.866 174.600 -0.143 0.000 1.033 432 S CA 1.805 59.784 58.200 -0.368 0.000 1.011 432 S CB -0.623 62.391 63.200 -0.310 0.000 0.852 432 S HN 0.463 nan 8.310 nan 0.000 0.457 433 S N 0.539 116.178 115.700 -0.101 0.000 2.399 433 S HA -0.104 4.361 4.470 -0.008 0.000 0.231 433 S C 2.004 176.614 174.600 0.017 0.000 1.022 433 S CA 1.521 59.695 58.200 -0.042 0.000 0.983 433 S CB -0.449 62.721 63.200 -0.051 0.000 0.803 433 S HN 0.563 nan 8.310 nan 0.000 0.480 434 R N 0.128 120.657 120.500 0.049 0.000 2.092 434 R HA 0.101 4.436 4.340 -0.008 0.000 0.231 434 R C 1.679 178.126 176.300 0.244 0.000 1.119 434 R CA 1.521 57.692 56.100 0.118 0.000 0.970 434 R CB -1.084 29.283 30.300 0.111 0.000 0.864 434 R HN 0.439 nan 8.270 nan 0.000 0.440 435 F N 0.423 120.364 119.950 -0.014 0.000 2.171 435 F HA -0.006 4.516 4.527 -0.008 0.000 0.300 435 F C 2.275 178.075 175.800 0.000 0.000 1.090 435 F CA 1.263 59.276 58.000 0.021 0.000 1.293 435 F CB -0.492 38.530 39.000 0.036 0.000 1.013 435 F HN 0.032 nan 8.300 nan 0.000 0.486 436 R N -0.314 120.279 120.500 0.156 0.000 2.073 436 R HA -0.157 4.178 4.340 -0.008 0.000 0.229 436 R C 2.338 178.657 176.300 0.032 0.000 1.120 436 R CA 1.387 57.516 56.100 0.048 0.000 0.967 436 R CB -0.400 29.895 30.300 -0.009 0.000 0.862 436 R HN 0.300 nan 8.270 nan 0.000 0.436 437 M N -0.125 119.498 119.600 0.038 0.000 2.108 437 M HA -0.191 4.284 4.480 -0.008 0.000 0.261 437 M C 1.641 177.952 176.300 0.018 0.000 1.066 437 M CA 1.800 57.112 55.300 0.021 0.000 1.107 437 M CB 0.056 32.666 32.600 0.017 0.000 1.356 437 M HN 0.132 nan 8.290 nan 0.000 0.406 438 M N -0.138 119.479 119.600 0.028 0.000 2.541 438 M HA 0.018 4.493 4.480 -0.008 0.000 0.252 438 M C 0.378 176.681 176.300 0.005 0.000 1.125 438 M CA 0.266 55.570 55.300 0.007 0.000 1.091 438 M CB -0.258 32.334 32.600 -0.013 0.000 1.420 438 M HN 0.465 nan 8.290 nan 0.000 0.486 439 N N 1.679 120.391 118.700 0.021 0.000 2.738 439 N HA -0.166 4.569 4.740 -0.008 0.000 0.249 439 N C -0.809 174.727 175.510 0.043 0.000 1.047 439 N CA 0.104 53.169 53.050 0.026 0.000 0.707 439 N CB -1.244 37.250 38.487 0.011 0.000 0.937 439 N HN 0.257 nan 8.380 nan 0.000 0.545 440 L N 0.677 121.931 121.223 0.052 0.000 2.559 440 L HA 0.090 4.425 4.340 -0.008 0.000 0.274 440 L C 0.500 177.496 176.870 0.210 0.000 1.205 440 L CA 0.839 55.712 54.840 0.055 0.000 0.907 440 L CB 0.470 42.486 42.059 -0.071 0.000 1.153 440 L HN 0.201 nan 8.230 nan 0.000 0.490 441 Q N 3.434 123.311 119.800 0.128 0.000 2.221 441 Q HA 0.300 4.635 4.340 -0.008 0.000 0.242 441 Q C 1.077 177.112 176.000 0.057 0.000 0.940 441 Q CA 0.350 56.249 55.803 0.160 0.000 0.896 441 Q CB 1.249 30.032 28.738 0.074 0.000 1.226 441 Q HN 0.862 nan 8.270 nan 0.000 0.463 442 G N 1.341 110.188 108.800 0.078 0.000 2.442 442 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.219 442 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.219 442 G C 0.971 175.784 174.900 -0.145 0.000 1.141 442 G CA 0.844 45.801 45.100 -0.238 0.000 0.763 442 G HN 0.553 nan 8.290 nan 0.000 0.554 443 E N 0.538 120.711 120.200 -0.045 0.000 2.150 443 E HA -0.024 4.321 4.350 -0.008 0.000 0.193 443 E C 2.442 179.002 176.600 -0.067 0.000 0.985 443 E CA 1.141 57.520 56.400 -0.036 0.000 0.814 443 E CB -0.078 29.626 29.700 0.006 0.000 0.752 443 E HN 0.624 nan 8.360 nan 0.000 0.466 444 E N -0.342 119.816 120.200 -0.070 0.000 2.112 444 E HA -0.115 4.230 4.350 -0.008 0.000 0.190 444 E C 1.744 178.263 176.600 -0.135 0.000 0.979 444 E CA 0.515 56.865 56.400 -0.083 0.000 0.814 444 E CB -0.187 29.473 29.700 -0.067 0.000 0.762 444 E HN 0.226 nan 8.360 nan 0.000 0.460 445 F N 2.377 122.117 119.950 -0.351 0.000 2.069 445 F HA -0.250 4.271 4.527 -0.009 0.000 0.298 445 F C 2.216 177.828 175.800 -0.313 0.000 1.113 445 F CA 1.718 59.447 58.000 -0.450 0.000 1.214 445 F CB -0.566 37.835 39.000 -0.997 0.000 0.978 445 F HN -0.085 nan 8.300 nan 0.000 0.474 446 V N -1.586 117.970 119.914 -0.597 0.000 2.515 446 V HA -0.240 3.875 4.120 -0.008 0.000 0.250 446 V C 2.377 178.300 176.094 -0.284 0.000 1.058 446 V CA 1.677 63.668 62.300 -0.515 0.000 1.064 446 V CB -1.948 29.748 31.823 -0.212 0.000 0.675 446 V HN 0.544 nan 8.190 nan 0.000 0.461 447 C N 0.134 119.313 119.300 -0.202 0.000 2.453 447 C HA 0.048 4.503 4.460 -0.008 0.000 0.277 447 C C 2.761 177.676 174.990 -0.125 0.000 1.262 447 C CA 1.094 60.040 59.018 -0.121 0.000 1.718 447 C CB -1.149 26.543 27.740 -0.079 0.000 2.031 447 C HN 0.597 nan 8.230 nan 0.000 0.480 448 L N 0.826 121.949 121.223 -0.167 0.000 2.046 448 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 448 L C 2.677 179.469 176.870 -0.130 0.000 1.077 448 L CA 1.733 56.499 54.840 -0.123 0.000 0.747 448 L CB -0.682 41.315 42.059 -0.103 0.000 0.896 448 L HN 0.411 nan 8.230 nan 0.000 0.432 449 K N -0.427 119.808 120.400 -0.275 0.000 2.148 449 K HA -0.125 4.190 4.320 -0.008 0.000 0.204 449 K C 2.159 178.784 176.600 0.041 0.000 1.050 449 K CA 1.381 57.533 56.287 -0.225 0.000 0.942 449 K CB 0.113 32.264 32.500 -0.583 0.000 0.724 449 K HN 0.100 nan 8.250 nan 0.000 0.446 450 S N 0.790 116.529 115.700 0.066 0.000 2.406 450 S HA 0.004 4.469 4.470 -0.008 0.000 0.228 450 S C 1.758 176.374 174.600 0.026 0.000 1.020 450 S CA 0.746 59.008 58.200 0.104 0.000 0.965 450 S CB -0.096 63.115 63.200 0.018 0.000 0.798 450 S HN 0.263 nan 8.310 nan 0.000 0.488 451 I N 1.288 121.856 120.570 -0.003 0.000 2.226 451 I HA -0.182 3.983 4.170 -0.008 0.000 0.245 451 I C 1.943 178.064 176.117 0.006 0.000 1.100 451 I CA 1.136 62.430 61.300 -0.009 0.000 1.374 451 I CB -0.311 37.681 38.000 -0.013 0.000 1.057 451 I HN 0.259 nan 8.210 nan 0.000 0.413 452 I N 0.098 120.679 120.570 0.019 0.000 2.163 452 I HA -0.333 3.832 4.170 -0.008 0.000 0.243 452 I C 2.534 178.679 176.117 0.048 0.000 1.085 452 I CA 1.259 62.577 61.300 0.030 0.000 1.347 452 I CB -0.363 37.654 38.000 0.029 0.000 1.044 452 I HN 0.248 nan 8.210 nan 0.000 0.408 453 L N 0.772 122.049 121.223 0.091 0.000 1.990 453 L HA -0.225 4.110 4.340 -0.008 0.000 0.213 453 L C 2.241 179.159 176.870 0.080 0.000 1.072 453 L CA 2.029 56.926 54.840 0.096 0.000 0.755 453 L CB -0.477 41.619 42.059 0.061 0.000 0.889 453 L HN 0.151 nan 8.230 nan 0.000 0.432 454 L N -0.971 120.281 121.223 0.048 0.000 2.270 454 L HA -0.059 4.276 4.340 -0.008 0.000 0.210 454 L C 2.140 178.991 176.870 -0.031 0.000 1.104 454 L CA 1.110 55.975 54.840 0.041 0.000 0.804 454 L CB -0.491 41.566 42.059 -0.004 0.000 0.937 454 L HN 0.412 nan 8.230 nan 0.000 0.450 455 N N -0.665 118.005 118.700 -0.051 0.000 2.305 455 N HA -0.097 4.638 4.740 -0.008 0.000 0.179 455 N C 1.889 177.337 175.510 -0.103 0.000 1.019 455 N CA 0.922 53.905 53.050 -0.112 0.000 0.869 455 N CB 0.203 38.654 38.487 -0.059 0.000 1.000 455 N HN -0.049 nan 8.380 nan 0.000 0.431 456 S N -1.125 114.550 115.700 -0.041 0.000 2.383 456 S HA -0.050 4.415 4.470 -0.008 0.000 0.229 456 S C 1.578 176.137 174.600 -0.069 0.000 1.030 456 S CA 1.371 59.551 58.200 -0.033 0.000 1.002 456 S CB -0.539 62.653 63.200 -0.014 0.000 0.829 456 S HN 0.613 nan 8.310 nan 0.000 0.467 457 G N -0.240 108.494 108.800 -0.111 0.000 3.126 457 G HA2 0.147 4.102 3.960 -0.008 0.000 0.224 457 G HA3 0.147 4.102 3.960 -0.008 0.000 0.224 457 G C 1.056 175.841 174.900 -0.191 0.000 1.142 457 G CA -0.045 44.941 45.100 -0.190 0.000 0.759 457 G HN 0.357 nan 8.290 nan 0.000 0.550 458 V N 0.001 119.829 119.914 -0.143 0.000 2.594 458 V HA -0.050 4.065 4.120 -0.008 0.000 0.253 458 V C 1.542 177.625 176.094 -0.018 0.000 1.069 458 V CA 1.244 63.507 62.300 -0.061 0.000 1.082 458 V CB -0.394 31.199 31.823 -0.383 0.000 0.680 458 V HN 0.589 nan 8.190 nan 0.000 0.469 459 Y N -1.174 119.208 120.300 0.136 0.000 2.571 459 Y HA 0.243 4.789 4.550 -0.006 0.000 0.275 459 Y C 1.750 177.693 175.900 0.072 0.000 1.179 459 Y CA 0.441 58.620 58.100 0.132 0.000 1.242 459 Y CB 0.653 39.178 38.460 0.110 0.000 1.126 459 Y HN 0.171 nan 8.280 nan 0.000 0.524 460 T N -0.654 113.962 114.554 0.103 0.000 3.200 460 T HA 0.253 4.598 4.350 -0.008 0.000 0.284 460 T C -0.256 174.353 174.700 -0.151 0.000 1.009 460 T CA -0.228 61.892 62.100 0.033 0.000 0.907 460 T CB -0.488 68.422 68.868 0.069 0.000 1.120 460 T HN 0.110 nan 8.240 nan 0.000 0.534 461 F N 3.172 123.121 119.950 -0.002 0.000 2.464 461 F HA 0.414 4.936 4.527 -0.009 0.000 0.353 461 F C -0.057 175.732 175.800 -0.018 0.000 1.191 461 F CA -0.847 57.094 58.000 -0.098 0.000 1.147 461 F CB 0.444 39.417 39.000 -0.044 0.000 1.294 461 F HN -0.000 nan 8.300 nan 0.000 0.583 462 L N 2.452 123.748 121.223 0.122 0.000 2.334 462 L HA 0.388 4.723 4.340 -0.008 0.000 0.273 462 L C 0.354 177.263 176.870 0.064 0.000 1.013 462 L CA -0.869 54.023 54.840 0.088 0.000 0.816 462 L CB 1.607 43.699 42.059 0.056 0.000 1.278 462 L HN 0.472 nan 8.230 nan 0.000 0.431 463 S N 0.174 115.901 115.700 0.045 0.000 2.572 463 S HA 0.091 4.556 4.470 -0.008 0.000 0.279 463 S C 1.330 175.938 174.600 0.013 0.000 1.341 463 S CA 0.081 58.293 58.200 0.020 0.000 1.043 463 S CB 0.779 63.986 63.200 0.012 0.000 0.887 463 S HN 0.708 nan 8.310 nan 0.000 0.516 464 S N 2.846 118.545 115.700 -0.002 0.000 2.365 464 S HA -0.075 4.390 4.470 -0.008 0.000 0.225 464 S C 0.773 175.375 174.600 0.003 0.000 1.039 464 S CA 1.129 59.328 58.200 -0.002 0.000 1.033 464 S CB -1.237 61.953 63.200 -0.016 0.000 0.887 464 S HN 0.874 nan 8.310 nan 0.000 0.447 465 T N 1.566 116.120 114.554 0.000 0.000 2.824 465 T HA 0.706 5.051 4.350 -0.008 0.000 0.280 465 T C 0.272 174.975 174.700 0.005 0.000 0.995 465 T CA -0.156 61.945 62.100 0.003 0.000 1.009 465 T CB 1.650 70.518 68.868 -0.001 0.000 0.955 465 T HN 0.329 nan 8.240 nan 0.000 0.452 466 L N 1.319 122.546 121.223 0.007 0.000 3.211 466 L HA -0.212 4.123 4.340 -0.008 0.000 0.417 466 L C 0.841 177.720 176.870 0.014 0.000 0.707 466 L CA 1.122 55.967 54.840 0.009 0.000 2.938 466 L CB -0.936 41.127 42.059 0.008 0.000 0.825 466 L HN 0.871 nan 8.230 nan 0.000 0.704 467 K N 0.572 120.982 120.400 0.017 0.000 3.156 467 K HA -0.175 4.140 4.320 -0.008 0.000 0.266 467 K C 0.047 176.665 176.600 0.030 0.000 0.966 467 K CA 0.741 57.043 56.287 0.024 0.000 0.719 467 K CB -1.176 31.338 32.500 0.023 0.000 1.333 467 K HN 0.727 nan 8.250 nan 0.000 0.468 468 S N -0.328 115.391 115.700 0.031 0.000 2.617 468 S HA 0.477 4.942 4.470 -0.008 0.000 0.283 468 S C 0.064 174.698 174.600 0.056 0.000 1.189 468 S CA -1.287 56.934 58.200 0.036 0.000 1.036 468 S CB 1.733 64.948 63.200 0.025 0.000 1.014 468 S HN 0.280 nan 8.310 nan 0.000 0.522 469 L N 1.721 122.985 121.223 0.069 0.000 2.601 469 L HA 0.211 4.546 4.340 -0.008 0.000 0.277 469 L C 0.328 177.265 176.870 0.110 0.000 1.219 469 L CA 0.803 55.711 54.840 0.113 0.000 0.915 469 L CB -0.462 41.670 42.059 0.121 0.000 1.160 469 L HN 0.838 nan 8.230 nan 0.000 0.494 470 E N 3.261 123.545 120.200 0.140 0.000 2.283 470 E HA 0.114 4.459 4.350 -0.008 0.000 0.278 470 E C -0.551 176.119 176.600 0.116 0.000 1.027 470 E CA -0.310 56.147 56.400 0.096 0.000 0.843 470 E CB 0.643 30.385 29.700 0.070 0.000 1.062 470 E HN 0.651 nan 8.360 nan 0.000 0.401 471 E N 3.621 123.865 120.200 0.073 0.000 2.166 471 E HA 0.039 4.384 4.350 -0.008 0.000 0.279 471 E C -0.784 175.858 176.600 0.070 0.000 1.095 471 E CA -0.385 56.068 56.400 0.089 0.000 0.888 471 E CB 0.529 30.262 29.700 0.055 0.000 1.041 471 E HN 0.050 nan 8.360 nan 0.000 0.414 472 K N 4.439 124.921 120.400 0.137 0.000 2.457 472 K HA 0.124 4.439 4.320 -0.008 0.000 0.226 472 K C -0.260 176.456 176.600 0.194 0.000 1.114 472 K CA -0.337 55.994 56.287 0.073 0.000 1.089 472 K CB 0.559 33.035 32.500 -0.041 0.000 1.739 472 K HN 0.552 nan 8.250 nan 0.000 0.473 473 D N 0.425 120.913 120.400 0.146 0.000 2.116 473 D HA -0.247 4.388 4.640 -0.008 0.000 0.193 473 D C 1.508 177.891 176.300 0.138 0.000 0.998 473 D CA 1.328 55.416 54.000 0.147 0.000 0.836 473 D CB 0.128 40.978 40.800 0.084 0.000 0.951 473 D HN 0.583 nan 8.370 nan 0.000 0.449 474 H N 0.637 119.716 119.070 0.016 0.000 2.352 474 H HA -0.081 4.471 4.556 -0.007 0.000 0.299 474 H C 2.428 177.746 175.328 -0.015 0.000 1.097 474 H CA 1.048 57.090 56.048 -0.010 0.000 1.311 474 H CB -0.176 29.559 29.762 -0.045 0.000 1.377 474 H HN 0.144 nan 8.280 nan 0.000 0.504 475 I N 0.213 120.750 120.570 -0.056 0.000 2.208 475 I HA -0.304 3.861 4.170 -0.008 0.000 0.245 475 I C 2.302 178.286 176.117 -0.221 0.000 1.097 475 I CA 1.584 62.786 61.300 -0.163 0.000 1.363 475 I CB -0.460 37.448 38.000 -0.154 0.000 1.051 475 I HN 0.335 nan 8.210 nan 0.000 0.413 476 H N -0.162 118.879 119.070 -0.049 0.000 2.423 476 H HA -0.093 4.458 4.556 -0.008 0.000 0.297 476 H C 2.400 177.695 175.328 -0.055 0.000 1.075 476 H CA 1.131 57.162 56.048 -0.027 0.000 1.342 476 H CB -0.006 29.768 29.762 0.020 0.000 1.395 476 H HN 0.097 nan 8.280 nan 0.000 0.530 477 R N -0.044 120.461 120.500 0.009 0.000 2.081 477 R HA -0.109 4.226 4.340 -0.008 0.000 0.235 477 R C 2.169 178.404 176.300 -0.109 0.000 1.131 477 R CA 1.161 57.231 56.100 -0.050 0.000 0.960 477 R CB -0.284 29.971 30.300 -0.075 0.000 0.856 477 R HN 0.138 nan 8.270 nan 0.000 0.436 478 V N 0.878 120.665 119.914 -0.211 0.000 2.295 478 V HA -0.246 3.869 4.120 -0.008 0.000 0.246 478 V C 2.247 178.282 176.094 -0.099 0.000 1.049 478 V CA 1.756 63.946 62.300 -0.183 0.000 1.024 478 V CB -0.541 31.138 31.823 -0.240 0.000 0.648 478 V HN 0.283 nan 8.190 nan 0.000 0.447 479 L N -0.025 121.147 121.223 -0.086 0.000 2.013 479 L HA -0.249 4.086 4.340 -0.008 0.000 0.212 479 L C 2.465 179.328 176.870 -0.011 0.000 1.073 479 L CA 1.825 56.638 54.840 -0.044 0.000 0.753 479 L CB -0.850 41.185 42.059 -0.041 0.000 0.890 479 L HN 0.342 nan 8.230 nan 0.000 0.432 480 D N -0.117 120.285 120.400 0.004 0.000 2.123 480 D HA -0.175 4.460 4.640 -0.008 0.000 0.196 480 D C 2.240 178.538 176.300 -0.004 0.000 0.992 480 D CA 1.077 55.085 54.000 0.014 0.000 0.833 480 D CB -0.098 40.715 40.800 0.022 0.000 0.954 480 D HN 0.130 nan 8.370 nan 0.000 0.455 481 K N 0.355 120.741 120.400 -0.024 0.000 2.148 481 K HA -0.018 4.297 4.320 -0.008 0.000 0.204 481 K C 2.305 178.886 176.600 -0.030 0.000 1.050 481 K CA 0.278 56.546 56.287 -0.031 0.000 0.942 481 K CB -0.288 32.183 32.500 -0.048 0.000 0.724 481 K HN 0.305 nan 8.250 nan 0.000 0.446 482 I N 0.836 121.387 120.570 -0.031 0.000 2.315 482 I HA -0.231 3.934 4.170 -0.008 0.000 0.248 482 I C 2.018 178.128 176.117 -0.011 0.000 1.117 482 I CA 1.094 62.378 61.300 -0.028 0.000 1.404 482 I CB -0.491 37.489 38.000 -0.034 0.000 1.071 482 I HN 0.098 nan 8.210 nan 0.000 0.419 483 T N 0.258 114.812 114.554 -0.000 0.000 2.684 483 T HA -0.192 4.153 4.350 -0.008 0.000 0.267 483 T C 1.508 176.220 174.700 0.021 0.000 1.036 483 T CA 1.668 63.776 62.100 0.014 0.000 1.148 483 T CB -0.349 68.533 68.868 0.023 0.000 0.863 483 T HN 0.316 nan 8.240 nan 0.000 0.436 484 D N 1.000 121.408 120.400 0.014 0.000 2.123 484 D HA -0.081 4.554 4.640 -0.008 0.000 0.196 484 D C 2.317 178.638 176.300 0.035 0.000 0.992 484 D CA 1.316 55.329 54.000 0.022 0.000 0.833 484 D CB -0.668 40.134 40.800 0.003 0.000 0.954 484 D HN 0.360 nan 8.370 nan 0.000 0.455 485 T N 1.056 115.613 114.554 0.006 0.000 2.777 485 T HA -0.052 4.293 4.350 -0.008 0.000 0.266 485 T C 2.252 176.990 174.700 0.063 0.000 1.040 485 T CA 0.422 62.525 62.100 0.006 0.000 1.141 485 T CB -0.239 68.611 68.868 -0.030 0.000 0.868 485 T HN 0.116 nan 8.240 nan 0.000 0.444 486 L N 0.399 121.644 121.223 0.036 0.000 2.017 486 L HA -0.072 4.263 4.340 -0.008 0.000 0.208 486 L C 2.503 179.402 176.870 0.049 0.000 1.073 486 L CA 0.933 55.792 54.840 0.032 0.000 0.745 486 L CB -0.442 41.623 42.059 0.010 0.000 0.894 486 L HN 0.237 nan 8.230 nan 0.000 0.432 487 I N -0.526 120.079 120.570 0.059 0.000 2.142 487 I HA -0.345 3.821 4.170 -0.008 0.000 0.240 487 I C 2.502 178.660 176.117 0.069 0.000 1.078 487 I CA 1.788 63.121 61.300 0.055 0.000 1.343 487 I CB -1.281 36.754 38.000 0.058 0.000 1.046 487 I HN 0.407 nan 8.210 nan 0.000 0.405 488 H N 1.325 120.395 119.070 -0.001 0.000 2.321 488 H HA -0.203 4.348 4.556 -0.009 0.000 0.295 488 H C 2.288 177.614 175.328 -0.004 0.000 1.102 488 H CA 2.055 58.103 56.048 -0.001 0.000 1.266 488 H CB -0.252 29.508 29.762 -0.002 0.000 1.363 488 H HN 0.215 nan 8.280 nan 0.000 0.492 489 L N -0.454 120.839 121.223 0.117 0.000 2.079 489 L HA -0.221 4.114 4.340 -0.008 0.000 0.210 489 L C 2.695 179.544 176.870 -0.035 0.000 1.081 489 L CA 1.621 56.485 54.840 0.039 0.000 0.752 489 L CB -0.326 41.775 42.059 0.071 0.000 0.896 489 L HN 0.466 nan 8.230 nan 0.000 0.433 490 M N -1.166 118.419 119.600 -0.025 0.000 2.156 490 M HA -0.110 4.365 4.480 -0.008 0.000 0.264 490 M C 2.518 178.782 176.300 -0.059 0.000 1.067 490 M CA 1.578 56.857 55.300 -0.035 0.000 1.131 490 M CB -0.459 32.128 32.600 -0.022 0.000 1.368 490 M HN 0.285 nan 8.290 nan 0.000 0.416 491 A N 0.387 123.161 122.820 -0.078 0.000 1.933 491 A HA -0.154 4.161 4.320 -0.008 0.000 0.218 491 A C 2.081 179.592 177.584 -0.121 0.000 1.175 491 A CA 1.680 53.662 52.037 -0.091 0.000 0.628 491 A CB -0.398 18.548 19.000 -0.090 0.000 0.814 491 A HN 0.251 nan 8.150 nan 0.000 0.444 492 K N -0.118 120.170 120.400 -0.186 0.000 2.211 492 K HA 0.135 4.450 4.320 -0.008 0.000 0.203 492 K C 1.744 178.291 176.600 -0.089 0.000 1.050 492 K CA 1.071 57.256 56.287 -0.170 0.000 0.945 492 K CB -0.319 32.058 32.500 -0.204 0.000 0.732 492 K HN 0.408 nan 8.250 nan 0.000 0.451 493 A N -0.672 122.107 122.820 -0.069 0.000 2.238 493 A HA 0.290 4.605 4.320 -0.008 0.000 0.208 493 A C 1.279 178.841 177.584 -0.037 0.000 1.177 493 A CA 0.779 52.792 52.037 -0.040 0.000 0.804 493 A CB -0.410 18.573 19.000 -0.027 0.000 0.823 493 A HN 0.339 nan 8.150 nan 0.000 0.482 494 G N -1.658 107.114 108.800 -0.046 0.000 2.141 494 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.231 494 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.231 494 G C -0.086 174.792 174.900 -0.037 0.000 0.984 494 G CA 0.090 45.167 45.100 -0.038 0.000 0.660 494 G HN 0.344 nan 8.290 nan 0.000 0.525 495 L N 2.302 123.501 121.223 -0.041 0.000 2.453 495 L HA 0.462 4.797 4.340 -0.008 0.000 0.272 495 L C 1.759 178.601 176.870 -0.047 0.000 1.182 495 L CA 0.922 55.736 54.840 -0.044 0.000 0.858 495 L CB 0.563 42.594 42.059 -0.047 0.000 1.120 495 L HN 0.457 nan 8.230 nan 0.000 0.474 496 T N 0.143 114.668 114.554 -0.050 0.000 2.795 496 T HA 0.055 4.400 4.350 -0.008 0.000 0.314 496 T C 1.184 175.847 174.700 -0.061 0.000 1.069 496 T CA -0.478 61.593 62.100 -0.048 0.000 1.071 496 T CB 0.425 69.265 68.868 -0.047 0.000 0.988 496 T HN 0.498 nan 8.240 nan 0.000 0.543 497 L N 0.597 121.794 121.223 -0.042 0.000 2.079 497 L HA -0.052 4.283 4.340 -0.008 0.000 0.210 497 L C 2.869 179.684 176.870 -0.091 0.000 1.081 497 L CA 1.860 56.684 54.840 -0.028 0.000 0.752 497 L CB -1.121 40.946 42.059 0.013 0.000 0.896 497 L HN 0.921 nan 8.230 nan 0.000 0.433 498 Q N -1.243 118.473 119.800 -0.140 0.000 2.079 498 Q HA -0.224 4.111 4.340 -0.008 0.000 0.200 498 Q C 2.206 177.894 176.000 -0.520 0.000 0.974 498 Q CA 1.635 57.224 55.803 -0.356 0.000 0.840 498 Q CB -0.019 28.632 28.738 -0.145 0.000 0.898 498 Q HN 0.653 nan 8.270 nan 0.000 0.430 499 Q N -0.256 119.393 119.800 -0.252 0.000 2.170 499 Q HA -0.210 4.125 4.340 -0.008 0.000 0.203 499 Q C 2.008 177.901 176.000 -0.179 0.000 0.976 499 Q CA 1.233 56.923 55.803 -0.188 0.000 0.858 499 Q CB 0.059 28.735 28.738 -0.103 0.000 0.907 499 Q HN 0.446 nan 8.270 nan 0.000 0.433 500 Q N -0.239 119.464 119.800 -0.161 0.000 2.020 500 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 500 Q C 2.174 178.151 176.000 -0.038 0.000 0.982 500 Q CA 1.648 57.405 55.803 -0.076 0.000 0.838 500 Q CB -0.252 28.468 28.738 -0.031 0.000 0.899 500 Q HN 0.705 nan 8.270 nan 0.000 0.423 501 H N -0.266 118.806 119.070 0.004 0.000 2.423 501 H HA -0.049 4.506 4.556 -0.001 0.000 0.297 501 H C 1.596 176.928 175.328 0.007 0.000 1.075 501 H CA 1.072 57.124 56.048 0.006 0.000 1.342 501 H CB -0.007 29.760 29.762 0.007 0.000 1.395 501 H HN 0.321 nan 8.280 nan 0.000 0.530 502 Q N 0.816 120.563 119.800 -0.087 0.000 2.046 502 Q HA -0.089 4.246 4.340 -0.008 0.000 0.200 502 Q C 2.603 178.607 176.000 0.008 0.000 0.975 502 Q CA 1.148 56.955 55.803 0.007 0.000 0.836 502 Q CB -0.032 28.658 28.738 -0.079 0.000 0.896 502 Q HN 0.415 nan 8.270 nan 0.000 0.428 503 R N 0.598 121.082 120.500 -0.026 0.000 2.092 503 R HA -0.151 4.184 4.340 -0.008 0.000 0.231 503 R C 2.235 178.538 176.300 0.005 0.000 1.119 503 R CA 0.744 56.836 56.100 -0.014 0.000 0.970 503 R CB -0.167 30.116 30.300 -0.028 0.000 0.864 503 R HN 0.201 nan 8.270 nan 0.000 0.440 504 L N 0.692 121.929 121.223 0.022 0.000 1.989 504 L HA -0.100 4.235 4.340 -0.008 0.000 0.211 504 L C 2.256 179.151 176.870 0.041 0.000 1.071 504 L CA 2.285 57.145 54.840 0.034 0.000 0.749 504 L CB -0.753 41.340 42.059 0.056 0.000 0.890 504 L HN 0.218 nan 8.230 nan 0.000 0.431 505 A N -1.219 121.637 122.820 0.059 0.000 1.933 505 A HA -0.265 4.050 4.320 -0.008 0.000 0.218 505 A C 2.189 179.803 177.584 0.050 0.000 1.175 505 A CA 1.860 53.931 52.037 0.058 0.000 0.628 505 A CB -0.608 18.435 19.000 0.072 0.000 0.814 505 A HN 0.683 nan 8.150 nan 0.000 0.444 506 Q N -0.484 119.340 119.800 0.041 0.000 2.084 506 Q HA -0.083 4.252 4.340 -0.008 0.000 0.202 506 Q C 2.055 178.075 176.000 0.032 0.000 0.978 506 Q CA 1.467 57.292 55.803 0.038 0.000 0.844 506 Q CB -0.310 28.440 28.738 0.021 0.000 0.898 506 Q HN 0.686 nan 8.270 nan 0.000 0.426 507 L N 0.056 121.284 121.223 0.009 0.000 2.056 507 L HA -0.168 4.167 4.340 -0.008 0.000 0.207 507 L C 2.192 179.073 176.870 0.018 0.000 1.078 507 L CA 0.862 55.692 54.840 -0.016 0.000 0.749 507 L CB -0.295 41.742 42.059 -0.038 0.000 0.901 507 L HN 0.263 nan 8.230 nan 0.000 0.433 508 L N -0.671 120.571 121.223 0.033 0.000 2.156 508 L HA -0.158 4.177 4.340 -0.008 0.000 0.208 508 L C 2.367 179.277 176.870 0.067 0.000 1.095 508 L CA 0.768 55.636 54.840 0.046 0.000 0.770 508 L CB -0.326 41.760 42.059 0.044 0.000 0.914 508 L HN 0.271 nan 8.230 nan 0.000 0.439 509 L N -0.327 120.942 121.223 0.077 0.000 2.362 509 L HA -0.175 4.160 4.340 -0.008 0.000 0.219 509 L C 2.387 179.368 176.870 0.185 0.000 1.134 509 L CA 0.891 55.791 54.840 0.100 0.000 0.807 509 L CB -0.332 41.790 42.059 0.105 0.000 0.927 509 L HN 0.261 nan 8.230 nan 0.000 0.447 510 I N -0.105 120.578 120.570 0.187 0.000 2.286 510 I HA -0.314 3.851 4.170 -0.008 0.000 0.248 510 I C 2.299 178.561 176.117 0.242 0.000 1.115 510 I CA 1.306 62.763 61.300 0.261 0.000 1.392 510 I CB -0.214 37.911 38.000 0.208 0.000 1.065 510 I HN 0.254 nan 8.210 nan 0.000 0.418 511 L N -0.199 121.114 121.223 0.150 0.000 2.191 511 L HA -0.201 4.134 4.340 -0.008 0.000 0.212 511 L C 2.686 179.608 176.870 0.087 0.000 1.103 511 L CA 1.203 56.111 54.840 0.112 0.000 0.769 511 L CB -0.724 41.380 42.059 0.075 0.000 0.908 511 L HN 0.283 nan 8.230 nan 0.000 0.438 512 S N -0.847 114.882 115.700 0.049 0.000 2.383 512 S HA -0.184 4.281 4.470 -0.008 0.000 0.227 512 S C 2.011 176.574 174.600 -0.061 0.000 1.026 512 S CA 0.924 59.097 58.200 -0.045 0.000 0.981 512 S CB -0.252 62.858 63.200 -0.151 0.000 0.818 512 S HN 0.482 nan 8.310 nan 0.000 0.472 513 H N 0.421 119.535 119.070 0.074 0.000 2.428 513 H HA 0.129 4.680 4.556 -0.008 0.000 0.296 513 H C 2.157 177.547 175.328 0.103 0.000 1.062 513 H CA 1.397 57.496 56.048 0.086 0.000 1.350 513 H CB -0.194 29.609 29.762 0.069 0.000 1.403 513 H HN 0.442 nan 8.280 nan 0.000 0.533 514 I N 0.630 121.321 120.570 0.201 0.000 2.315 514 I HA -0.228 3.937 4.170 -0.008 0.000 0.248 514 I C 2.812 178.966 176.117 0.061 0.000 1.117 514 I CA 0.816 62.185 61.300 0.115 0.000 1.404 514 I CB -0.056 38.012 38.000 0.113 0.000 1.071 514 I HN 0.045 nan 8.210 nan 0.000 0.419 515 R N 0.632 121.171 120.500 0.065 0.000 2.070 515 R HA -0.265 4.070 4.340 -0.008 0.000 0.233 515 R C 2.419 178.745 176.300 0.044 0.000 1.137 515 R CA 1.997 58.118 56.100 0.036 0.000 0.945 515 R CB -0.742 29.584 30.300 0.044 0.000 0.845 515 R HN 0.346 nan 8.270 nan 0.000 0.430 516 H N -0.216 118.850 119.070 -0.006 0.000 2.289 516 H HA -0.137 4.415 4.556 -0.007 0.000 0.296 516 H C 1.881 177.208 175.328 -0.002 0.000 1.091 516 H CA 2.811 58.858 56.048 -0.002 0.000 1.274 516 H CB -0.145 29.623 29.762 0.009 0.000 1.364 516 H HN 0.212 nan 8.280 nan 0.000 0.490 517 M N -1.064 118.554 119.600 0.029 0.000 2.117 517 M HA -0.195 4.280 4.480 -0.008 0.000 0.262 517 M C 2.671 178.905 176.300 -0.109 0.000 1.065 517 M CA 1.652 56.927 55.300 -0.042 0.000 1.114 517 M CB -0.359 32.249 32.600 0.013 0.000 1.361 517 M HN 0.306 nan 8.290 nan 0.000 0.408 518 S N 0.881 116.513 115.700 -0.113 0.000 2.365 518 S HA -0.172 4.293 4.470 -0.008 0.000 0.225 518 S C 1.628 176.103 174.600 -0.208 0.000 1.039 518 S CA 1.774 59.859 58.200 -0.191 0.000 1.033 518 S CB -0.323 62.759 63.200 -0.196 0.000 0.887 518 S HN 0.454 nan 8.310 nan 0.000 0.447 519 N N 1.179 119.779 118.700 -0.166 0.000 2.188 519 N HA -0.028 4.707 4.740 -0.008 0.000 0.184 519 N C 1.612 177.031 175.510 -0.151 0.000 1.018 519 N CA 0.993 53.955 53.050 -0.146 0.000 0.858 519 N CB -0.297 38.125 38.487 -0.109 0.000 0.989 519 N HN 0.404 nan 8.380 nan 0.000 0.426 520 K N 0.426 120.703 120.400 -0.205 0.000 2.103 520 K HA 0.087 4.402 4.320 -0.008 0.000 0.204 520 K C 2.060 178.630 176.600 -0.051 0.000 1.052 520 K CA 0.742 56.938 56.287 -0.152 0.000 0.945 520 K CB -0.871 31.494 32.500 -0.224 0.000 0.722 520 K HN 0.218 nan 8.250 nan 0.000 0.443 521 G N 1.168 109.929 108.800 -0.066 0.000 2.408 521 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.217 521 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.217 521 G C 1.642 176.548 174.900 0.010 0.000 1.150 521 G CA 0.802 45.900 45.100 -0.004 0.000 0.776 521 G HN 0.183 nan 8.290 nan 0.000 0.542 522 M N 0.412 119.960 119.600 -0.086 0.000 2.117 522 M HA 0.056 4.531 4.480 -0.008 0.000 0.262 522 M C 2.268 178.589 176.300 0.034 0.000 1.065 522 M CA 1.167 56.417 55.300 -0.082 0.000 1.114 522 M CB -0.145 32.324 32.600 -0.219 0.000 1.361 522 M HN 0.064 nan 8.290 nan 0.000 0.408 523 E N -1.020 119.201 120.200 0.036 0.000 2.106 523 E HA -0.222 4.123 4.350 -0.008 0.000 0.192 523 E C 2.104 178.797 176.600 0.155 0.000 0.984 523 E CA 1.112 57.571 56.400 0.099 0.000 0.806 523 E CB -0.652 29.083 29.700 0.059 0.000 0.750 523 E HN 0.687 nan 8.360 nan 0.000 0.458 524 H N 0.377 119.474 119.070 0.045 0.000 2.326 524 H HA -0.101 4.450 4.556 -0.008 0.000 0.301 524 H C 2.266 177.626 175.328 0.053 0.000 1.081 524 H CA 1.282 57.353 56.048 0.037 0.000 1.334 524 H CB 0.041 29.811 29.762 0.014 0.000 1.385 524 H HN 0.100 nan 8.280 nan 0.000 0.504 525 L N 0.729 121.942 121.223 -0.017 0.000 2.042 525 L HA -0.211 4.124 4.340 -0.008 0.000 0.210 525 L C 2.403 179.271 176.870 -0.003 0.000 1.076 525 L CA 1.721 56.538 54.840 -0.037 0.000 0.749 525 L CB -1.239 40.886 42.059 0.110 0.000 0.893 525 L HN 0.251 nan 8.230 nan 0.000 0.432 526 Y N -0.533 119.740 120.300 -0.045 0.000 2.181 526 Y HA -0.253 4.292 4.550 -0.008 0.000 0.288 526 Y C 2.946 178.813 175.900 -0.054 0.000 1.146 526 Y CA 1.763 59.849 58.100 -0.024 0.000 1.164 526 Y CB -0.650 37.812 38.460 0.004 0.000 0.982 526 Y HN 0.360 nan 8.280 nan 0.000 0.515 527 S N -0.677 114.975 115.700 -0.079 0.000 2.382 527 S HA -0.177 4.288 4.470 -0.008 0.000 0.228 527 S C 1.965 176.435 174.600 -0.216 0.000 1.027 527 S CA 1.590 59.696 58.200 -0.157 0.000 0.991 527 S CB -0.254 62.900 63.200 -0.078 0.000 0.823 527 S HN 0.448 nan 8.310 nan 0.000 0.469 528 M N 1.407 120.857 119.600 -0.249 0.000 2.156 528 M HA 0.056 4.531 4.480 -0.008 0.000 0.264 528 M C 1.168 177.368 176.300 -0.166 0.000 1.067 528 M CA 0.904 56.077 55.300 -0.211 0.000 1.131 528 M CB -1.476 30.980 32.600 -0.240 0.000 1.368 528 M HN 0.342 nan 8.290 nan 0.000 0.416 532 N N 0.682 119.333 118.700 -0.082 0.000 2.727 532 N HA -0.172 4.563 4.740 -0.008 0.000 0.249 532 N C 0.562 176.041 175.510 -0.052 0.000 1.048 532 N CA 0.855 53.868 53.050 -0.062 0.000 0.714 532 N CB -1.503 36.956 38.487 -0.047 0.000 0.959 532 N HN 0.059 nan 8.380 nan 0.000 0.544 533 V N -1.719 118.157 119.914 -0.062 0.000 2.453 533 V HA 0.023 4.138 4.120 -0.008 0.000 0.247 533 V C 1.116 177.186 176.094 -0.040 0.000 1.048 533 V CA 1.544 63.812 62.300 -0.052 0.000 1.049 533 V CB 0.157 31.940 31.823 -0.066 0.000 0.672 533 V HN 0.359 nan 8.190 nan 0.000 0.457 534 V N 1.077 120.965 119.914 -0.043 0.000 2.932 534 V HA 0.523 4.638 4.120 -0.008 0.000 0.307 534 V C -2.722 173.356 176.094 -0.028 0.000 1.147 534 V CA -1.744 60.538 62.300 -0.030 0.000 0.951 534 V CB 2.693 34.499 31.823 -0.029 0.000 1.031 534 V HN 0.258 nan 8.190 nan 0.000 0.426 535 P HA 0.405 nan 4.420 nan 0.000 0.286 535 P C -1.096 176.197 177.300 -0.012 0.000 1.269 535 P CA -0.240 62.851 63.100 -0.016 0.000 0.787 535 P CB 1.052 32.746 31.700 -0.010 0.000 0.920 536 L N 2.109 123.324 121.223 -0.014 0.000 2.325 536 L HA 0.303 4.638 4.340 -0.008 0.000 0.279 536 L C 1.289 178.151 176.870 -0.015 0.000 1.054 536 L CA -0.801 54.032 54.840 -0.011 0.000 0.804 536 L CB 1.330 43.384 42.059 -0.008 0.000 1.200 536 L HN 0.476 nan 8.230 nan 0.000 0.436 537 S N 0.210 115.899 115.700 -0.019 0.000 2.566 537 S HA -0.023 4.442 4.470 -0.008 0.000 0.280 537 S C 0.688 175.268 174.600 -0.034 0.000 1.343 537 S CA -0.562 57.624 58.200 -0.024 0.000 1.036 537 S CB 0.755 63.939 63.200 -0.027 0.000 0.866 537 S HN 0.622 nan 8.310 nan 0.000 0.526 538 D N 0.789 121.171 120.400 -0.029 0.000 2.123 538 D HA -0.120 4.515 4.640 -0.008 0.000 0.196 538 D C 1.783 178.052 176.300 -0.053 0.000 0.992 538 D CA 1.137 55.119 54.000 -0.031 0.000 0.833 538 D CB -0.352 40.435 40.800 -0.021 0.000 0.954 538 D HN 0.517 nan 8.370 nan 0.000 0.455 539 L N 0.639 121.821 121.223 -0.068 0.000 2.042 539 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 539 L C 2.067 178.829 176.870 -0.180 0.000 1.076 539 L CA 1.339 56.113 54.840 -0.109 0.000 0.749 539 L CB -0.650 41.347 42.059 -0.102 0.000 0.893 539 L HN -0.034 nan 8.230 nan 0.000 0.432 540 L N -1.038 120.086 121.223 -0.164 0.000 2.072 540 L HA -0.110 4.225 4.340 -0.008 0.000 0.205 540 L C 2.375 179.161 176.870 -0.139 0.000 1.079 540 L CA 1.602 56.313 54.840 -0.215 0.000 0.752 540 L CB -0.653 41.335 42.059 -0.119 0.000 0.906 540 L HN 0.263 nan 8.230 nan 0.000 0.436 541 L N -0.908 120.277 121.223 -0.064 0.000 2.012 541 L HA -0.265 4.070 4.340 -0.008 0.000 0.210 541 L C 2.452 179.318 176.870 -0.007 0.000 1.073 541 L CA 1.601 56.436 54.840 -0.009 0.000 0.748 541 L CB -0.609 41.451 42.059 0.000 0.000 0.891 541 L HN 0.345 nan 8.230 nan 0.000 0.431 542 E N -0.583 119.590 120.200 -0.044 0.000 2.072 542 E HA -0.213 4.132 4.350 -0.008 0.000 0.191 542 E C 2.301 178.870 176.600 -0.052 0.000 0.985 542 E CA 1.031 57.409 56.400 -0.036 0.000 0.801 542 E CB -0.047 29.626 29.700 -0.046 0.000 0.750 542 E HN 0.352 nan 8.360 nan 0.000 0.452 543 M N 0.221 119.710 119.600 -0.186 0.000 2.213 543 M HA -0.112 4.363 4.480 -0.008 0.000 0.263 543 M C 2.288 178.634 176.300 0.078 0.000 1.062 543 M CA 0.949 56.063 55.300 -0.310 0.000 1.105 543 M CB -0.626 31.301 32.600 -1.120 0.000 1.385 543 M HN 0.156 nan 8.290 nan 0.000 0.417 544 L N 0.559 121.837 121.223 0.092 0.000 2.072 544 L HA -0.110 4.225 4.340 -0.008 0.000 0.205 544 L C 1.684 178.680 176.870 0.211 0.000 1.079 544 L CA 1.834 56.819 54.840 0.242 0.000 0.752 544 L CB -0.720 41.467 42.059 0.214 0.000 0.906 544 L HN 0.167 nan 8.230 nan 0.000 0.436 545 D N -0.399 120.088 120.400 0.145 0.000 2.269 545 D HA -0.030 4.605 4.640 -0.008 0.000 0.208 545 D C 2.117 178.479 176.300 0.103 0.000 0.963 545 D CA 1.044 55.111 54.000 0.111 0.000 0.864 545 D CB 0.082 40.933 40.800 0.085 0.000 0.936 545 D HN 0.422 nan 8.370 nan 0.000 0.505 546 A N 0.266 123.170 122.820 0.140 0.000 2.178 546 A HA -0.128 4.187 4.320 -0.008 0.000 0.218 546 A C 0.965 178.546 177.584 -0.006 0.000 1.157 546 A CA 0.957 53.043 52.037 0.083 0.000 0.689 546 A CB -0.317 18.743 19.000 0.099 0.000 0.787 546 A HN 0.288 nan 8.150 nan 0.000 0.465 547 H N -1.200 117.889 119.070 0.032 0.000 2.615 547 H HA 0.502 5.053 4.556 -0.009 0.000 0.346 547 H C -0.496 174.789 175.328 -0.071 0.000 1.200 547 H CA -0.792 55.250 56.048 -0.010 0.000 1.264 547 H CB 0.983 30.747 29.762 0.003 0.000 1.699 547 H HN 0.206 nan 8.280 nan 0.000 0.567 548 R N 1.784 122.297 120.500 0.023 0.000 2.343 548 R HA 0.510 4.845 4.340 -0.008 0.000 0.320 548 R C -0.625 175.607 176.300 -0.113 0.000 0.956 548 R CA -0.429 55.639 56.100 -0.054 0.000 0.836 548 R CB 1.232 31.513 30.300 -0.032 0.000 1.151 548 R HN 0.379 nan 8.270 nan 0.000 0.450 549 L N 0.000 121.094 121.223 -0.215 0.000 2.949 549 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 549 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 549 L CB 0.000 41.786 42.059 -0.455 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502