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 2qzo_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLEXAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXX XXXLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXKNVVP LSDLLLEMLD AHRL 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.875 176.870 0.008 0.000 1.165 306 L CA 0.000 54.846 54.840 0.010 0.000 0.813 306 L CB 0.000 42.067 42.059 0.013 0.000 0.961 307 A N 3.120 125.952 122.820 0.020 0.000 1.940 307 A HA -0.058 4.270 4.320 0.012 0.000 0.219 307 A C 1.545 179.123 177.584 -0.010 0.000 1.176 307 A CA 2.196 54.234 52.037 0.001 0.000 0.631 307 A CB -0.770 18.233 19.000 0.004 0.000 0.814 307 A HN 0.728 nan 8.150 nan 0.000 0.446 308 L N 0.317 121.541 121.223 0.002 0.000 2.291 308 L HA -0.097 4.251 4.340 0.012 0.000 0.214 308 L C 2.268 179.132 176.870 -0.009 0.000 1.120 308 L CA 1.364 56.201 54.840 -0.005 0.000 0.799 308 L CB -0.368 41.697 42.059 0.010 0.000 0.925 308 L HN 0.539 nan 8.230 nan 0.000 0.446 309 S N -1.027 114.668 115.700 -0.007 0.000 2.556 309 S HA 0.228 4.705 4.470 0.012 0.000 0.216 309 S C 0.672 175.260 174.600 -0.020 0.000 0.970 309 S CA -0.392 57.801 58.200 -0.012 0.000 0.912 309 S CB -0.298 62.898 63.200 -0.007 0.000 0.790 309 S HN 0.167 nan 8.310 nan 0.000 0.504 310 L N 3.391 124.599 121.223 -0.025 0.000 2.426 310 L HA 0.250 4.597 4.340 0.012 0.000 0.271 310 L C 1.215 178.054 176.870 -0.051 0.000 1.169 310 L CA -0.440 54.379 54.840 -0.035 0.000 0.836 310 L CB 0.498 42.535 42.059 -0.037 0.000 1.112 310 L HN 0.281 nan 8.230 nan 0.000 0.465 311 T N -0.354 114.163 114.554 -0.061 0.000 2.788 311 T HA 0.288 4.645 4.350 0.012 0.000 0.287 311 T C 1.222 175.837 174.700 -0.142 0.000 1.007 311 T CA -0.159 61.884 62.100 -0.096 0.000 1.005 311 T CB 1.363 70.176 68.868 -0.092 0.000 1.012 311 T HN 0.649 nan 8.240 nan 0.000 0.530 312 A N 0.957 123.628 122.820 -0.249 0.000 1.883 312 A HA -0.105 4.222 4.320 0.012 0.000 0.217 312 A C 2.086 179.521 177.584 -0.249 0.000 1.186 312 A CA 1.820 53.662 52.037 -0.325 0.000 0.624 312 A CB -1.104 17.482 19.000 -0.690 0.000 0.822 312 A HN 0.920 nan 8.150 nan 0.000 0.444 313 D N -0.525 119.722 120.400 -0.255 0.000 2.117 313 D HA -0.156 4.491 4.640 0.012 0.000 0.197 313 D C 2.189 178.459 176.300 -0.050 0.000 0.987 313 D CA 1.527 55.476 54.000 -0.084 0.000 0.829 313 D CB -0.404 40.380 40.800 -0.026 0.000 0.961 313 D HN 0.643 nan 8.370 nan 0.000 0.460 314 Q N -0.399 119.365 119.800 -0.060 0.000 2.119 314 Q HA -0.132 4.216 4.340 0.012 0.000 0.201 314 Q C 2.121 178.098 176.000 -0.038 0.000 0.972 314 Q CA 1.030 56.810 55.803 -0.039 0.000 0.847 314 Q CB -0.110 28.606 28.738 -0.037 0.000 0.903 314 Q HN 0.188 nan 8.270 nan 0.000 0.433 315 M N 0.104 119.672 119.600 -0.053 0.000 2.086 315 M HA -0.150 4.337 4.480 0.012 0.000 0.261 315 M C 1.882 178.161 176.300 -0.035 0.000 1.067 315 M CA 1.494 56.766 55.300 -0.048 0.000 1.116 315 M CB -0.236 32.329 32.600 -0.058 0.000 1.348 315 M HN -0.001 nan 8.290 nan 0.000 0.407 316 V N -0.307 119.588 119.914 -0.031 0.000 2.295 316 V HA -0.262 3.865 4.120 0.012 0.000 0.246 316 V C 2.367 178.459 176.094 -0.003 0.000 1.049 316 V CA 2.161 64.453 62.300 -0.013 0.000 1.024 316 V CB -1.156 30.671 31.823 0.008 0.000 0.648 316 V HN 0.576 nan 8.190 nan 0.000 0.447 317 S N 0.081 115.780 115.700 -0.001 0.000 2.370 317 S HA -0.189 4.288 4.470 0.012 0.000 0.226 317 S C 2.208 176.813 174.600 0.008 0.000 1.033 317 S CA 1.450 59.655 58.200 0.008 0.000 1.011 317 S CB -0.517 62.687 63.200 0.007 0.000 0.852 317 S HN 0.660 nan 8.310 nan 0.000 0.457 318 A N 1.610 124.428 122.820 -0.003 0.000 1.858 318 A HA -0.024 4.303 4.320 0.012 0.000 0.216 318 A C 2.133 179.719 177.584 0.004 0.000 1.190 318 A CA 1.222 53.256 52.037 -0.005 0.000 0.617 318 A CB -0.804 18.183 19.000 -0.022 0.000 0.827 318 A HN 0.447 nan 8.150 nan 0.000 0.443 319 L N -0.708 120.515 121.223 -0.001 0.000 2.046 319 L HA -0.187 4.160 4.340 0.012 0.000 0.208 319 L C 2.617 179.523 176.870 0.059 0.000 1.077 319 L CA 1.113 55.969 54.840 0.027 0.000 0.747 319 L CB -0.612 41.446 42.059 -0.002 0.000 0.896 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N -0.492 120.752 121.223 0.035 0.000 2.046 320 L HA -0.230 4.117 4.340 0.012 0.000 0.208 320 L C 2.205 179.115 176.870 0.068 0.000 1.077 320 L CA 1.098 55.967 54.840 0.047 0.000 0.747 320 L CB -0.573 41.508 42.059 0.037 0.000 0.896 320 L HN 0.274 nan 8.230 nan 0.000 0.432 321 D N 0.123 120.558 120.400 0.058 0.000 2.178 321 D HA -0.118 4.529 4.640 0.012 0.000 0.202 321 D C 2.118 178.471 176.300 0.087 0.000 0.974 321 D CA 1.308 55.345 54.000 0.062 0.000 0.841 321 D CB 0.068 40.894 40.800 0.043 0.000 0.953 321 D HN 0.298 nan 8.370 nan 0.000 0.478 322 A N 0.712 123.598 122.820 0.110 0.000 2.168 322 A HA -0.081 4.247 4.320 0.012 0.000 0.215 322 A C 1.000 178.765 177.584 0.300 0.000 1.152 322 A CA 0.348 52.491 52.037 0.177 0.000 0.716 322 A CB -0.078 19.000 19.000 0.132 0.000 0.794 322 A HN -0.026 nan 8.150 nan 0.000 0.465 323 E N 1.464 121.788 120.200 0.207 0.000 2.452 323 E HA 0.113 4.471 4.350 0.012 0.000 0.261 323 E C -2.121 174.550 176.600 0.118 0.000 0.987 323 E CA -1.163 55.321 56.400 0.140 0.000 0.926 323 E CB 0.333 30.088 29.700 0.092 0.000 0.934 323 E HN 0.368 nan 8.360 nan 0.000 0.452 324 P HA 0.226 nan 4.420 nan 0.000 0.274 324 P C -2.384 174.917 177.300 0.002 0.000 1.246 324 P CA -1.130 62.003 63.100 0.056 0.000 0.795 324 P CB -0.308 31.401 31.700 0.014 0.000 1.006 325 P HA 0.313 nan 4.420 nan 0.000 0.274 325 P C -0.269 176.975 177.300 -0.093 0.000 1.246 325 P CA -0.200 62.850 63.100 -0.083 0.000 0.795 325 P CB 0.514 32.119 31.700 -0.157 0.000 1.006 326 I N 1.051 121.586 120.570 -0.057 0.000 2.312 326 I HA 0.187 4.364 4.170 0.012 0.000 0.291 326 I C 0.563 176.631 176.117 -0.081 0.000 1.031 326 I CA -0.427 60.826 61.300 -0.077 0.000 1.293 326 I CB 0.204 38.151 38.000 -0.088 0.000 1.403 326 I HN 0.058 nan 8.210 nan 0.000 0.484 327 L N 6.265 127.443 121.223 -0.074 0.000 2.399 327 L HA 0.421 4.768 4.340 0.012 0.000 0.265 327 L C -0.637 176.217 176.870 -0.027 0.000 1.089 327 L CA -0.763 54.086 54.840 0.016 0.000 0.802 327 L CB 0.777 42.859 42.059 0.037 0.000 1.180 327 L HN 0.376 nan 8.230 nan 0.000 0.454 328 Y N -0.267 120.057 120.300 0.039 0.000 2.403 328 Y HA 0.245 4.802 4.550 0.013 0.000 0.323 328 Y C 0.850 176.798 175.900 0.079 0.000 1.226 328 Y CA -0.407 57.728 58.100 0.059 0.000 1.235 328 Y CB 1.702 40.196 38.460 0.057 0.000 1.248 328 Y HN 0.601 nan 8.280 nan 0.000 0.489 329 S N 0.334 116.174 115.700 0.233 0.000 2.669 329 S HA 0.231 4.708 4.470 0.012 0.000 0.270 329 S C 0.212 174.941 174.600 0.216 0.000 1.225 329 S CA -0.803 57.515 58.200 0.197 0.000 0.991 329 S CB 0.884 64.192 63.200 0.179 0.000 0.987 329 S HN 0.626 nan 8.310 nan 0.000 0.552 330 E N 0.353 120.659 120.200 0.177 0.000 2.320 330 E HA 0.075 4.432 4.350 0.012 0.000 0.189 330 E C -0.507 176.190 176.600 0.162 0.000 1.100 330 E CA -0.241 56.244 56.400 0.141 0.000 1.009 330 E CB -0.727 29.032 29.700 0.097 0.000 1.145 330 E HN 0.727 nan 8.360 nan 0.000 0.454 331 Y N 2.194 122.549 120.300 0.092 0.000 2.944 331 Y HA -0.176 4.382 4.550 0.012 0.000 0.340 331 Y C 0.219 176.132 175.900 0.022 0.000 1.275 331 Y CA 0.161 58.309 58.100 0.080 0.000 1.590 331 Y CB 0.406 38.931 38.460 0.109 0.000 1.218 331 Y HN -0.108 nan 8.280 nan 0.000 0.576 332 D N 9.301 129.371 120.400 -0.550 0.000 2.472 332 D HA 0.245 4.892 4.640 0.012 0.000 0.234 332 D C -2.076 173.689 176.300 -0.890 0.000 1.088 332 D CA -2.531 51.149 54.000 -0.533 0.000 0.882 332 D CB 1.193 41.842 40.800 -0.251 0.000 1.037 332 D HN 0.335 nan 8.370 nan 0.000 0.520 333 P HA -0.030 nan 4.420 nan 0.000 0.242 333 P C 0.991 178.085 177.300 -0.343 0.000 1.197 333 P CA 0.480 63.147 63.100 -0.722 0.000 0.765 333 P CB -0.051 31.414 31.700 -0.392 0.000 0.936 334 T N -3.883 110.500 114.554 -0.286 0.000 3.067 334 T HA 0.156 4.513 4.350 0.012 0.000 0.261 334 T C 1.042 175.653 174.700 -0.148 0.000 1.110 334 T CA 0.289 62.286 62.100 -0.171 0.000 1.113 334 T CB -0.509 68.280 68.868 -0.131 0.000 0.917 334 T HN 0.133 nan 8.240 nan 0.000 0.499 335 R N 1.195 121.582 120.500 -0.189 0.000 2.807 335 R HA 0.806 5.153 4.340 0.012 0.000 0.276 335 R C -3.260 172.935 176.300 -0.175 0.000 0.979 335 R CA -2.139 53.877 56.100 -0.140 0.000 0.928 335 R CB -0.664 29.574 30.300 -0.104 0.000 1.191 335 R HN 0.295 nan 8.270 nan 0.000 0.471 336 P HA 0.340 nan 4.420 nan 0.000 0.272 336 P C -0.698 176.570 177.300 -0.053 0.000 1.230 336 P CA -0.497 62.550 63.100 -0.088 0.000 0.788 336 P CB 0.209 31.907 31.700 -0.003 0.000 0.949 337 F N 0.281 120.274 119.950 0.072 0.000 2.518 337 F HA 0.159 4.694 4.527 0.014 0.000 0.359 337 F C 1.506 177.326 175.800 0.033 0.000 1.118 337 F CA 0.432 58.471 58.000 0.064 0.000 1.287 337 F CB 0.474 39.508 39.000 0.056 0.000 1.132 337 F HN 0.282 nan 8.300 nan 0.000 0.587 338 S N 1.167 117.022 115.700 0.258 0.000 2.689 338 S HA 0.269 4.746 4.470 0.012 0.000 0.306 338 S C 0.771 175.436 174.600 0.108 0.000 1.104 338 S CA -0.800 57.484 58.200 0.140 0.000 0.973 338 S CB 1.696 64.951 63.200 0.092 0.000 1.121 338 S HN 0.776 nan 8.310 nan 0.000 0.523 339 E N 0.852 121.087 120.200 0.059 0.000 2.070 339 E HA -0.239 4.118 4.350 0.012 0.000 0.197 339 E C 2.043 178.667 176.600 0.040 0.000 1.004 339 E CA 1.660 58.080 56.400 0.034 0.000 0.805 339 E CB -0.622 29.095 29.700 0.029 0.000 0.744 339 E HN 0.782 nan 8.360 nan 0.000 0.451 340 A N 0.799 123.646 122.820 0.046 0.000 1.877 340 A HA -0.218 4.109 4.320 0.012 0.000 0.216 340 A C 2.404 180.026 177.584 0.063 0.000 1.186 340 A CA 2.384 54.446 52.037 0.042 0.000 0.620 340 A CB -0.939 18.081 19.000 0.033 0.000 0.822 340 A HN 0.491 nan 8.150 nan 0.000 0.443 341 S N -0.870 114.890 115.700 0.101 0.000 2.383 341 S HA -0.166 4.311 4.470 0.012 0.000 0.227 341 S C 2.109 176.817 174.600 0.181 0.000 1.026 341 S CA 1.648 59.936 58.200 0.147 0.000 0.981 341 S CB -0.500 62.807 63.200 0.178 0.000 0.818 341 S HN 0.531 nan 8.310 nan 0.000 0.472 342 M N 0.153 119.839 119.600 0.142 0.000 2.099 342 M HA 0.006 4.493 4.480 0.012 0.000 0.262 342 M C 2.133 178.405 176.300 -0.046 0.000 1.067 342 M CA 1.464 56.754 55.300 -0.017 0.000 1.124 342 M CB -0.206 32.242 32.600 -0.252 0.000 1.353 342 M HN 0.267 nan 8.290 nan 0.000 0.410 343 M N 0.120 119.714 119.600 -0.010 0.000 2.149 343 M HA -0.119 4.369 4.480 0.012 0.000 0.261 343 M C 2.252 178.563 176.300 0.018 0.000 1.064 343 M CA 1.826 57.131 55.300 0.008 0.000 1.102 343 M CB -2.082 30.536 32.600 0.030 0.000 1.369 343 M HN 0.470 nan 8.290 nan 0.000 0.408 344 G N -0.062 108.761 108.800 0.038 0.000 2.440 344 G HA2 -0.188 3.780 3.960 0.012 0.000 0.218 344 G HA3 -0.188 3.780 3.960 0.012 0.000 0.218 344 G C 1.688 176.620 174.900 0.054 0.000 1.154 344 G CA 0.618 45.747 45.100 0.048 0.000 0.767 344 G HN 0.432 nan 8.290 nan 0.000 0.552 345 L N -0.159 121.102 121.223 0.064 0.000 2.046 345 L HA -0.006 4.341 4.340 0.012 0.000 0.208 345 L C 2.919 179.798 176.870 0.015 0.000 1.077 345 L CA 0.613 55.494 54.840 0.069 0.000 0.747 345 L CB -0.390 41.734 42.059 0.107 0.000 0.896 345 L HN 0.194 nan 8.230 nan 0.000 0.432 346 L N -0.609 120.585 121.223 -0.047 0.000 2.093 346 L HA -0.155 4.192 4.340 0.012 0.000 0.208 346 L C 2.837 179.734 176.870 0.044 0.000 1.085 346 L CA 1.774 56.576 54.840 -0.063 0.000 0.755 346 L CB -0.976 40.999 42.059 -0.139 0.000 0.904 346 L HN 0.456 nan 8.230 nan 0.000 0.435 347 T N -3.449 111.137 114.554 0.053 0.000 2.857 347 T HA -0.176 4.182 4.350 0.012 0.000 0.266 347 T C 1.746 176.486 174.700 0.067 0.000 1.048 347 T CA 1.191 63.337 62.100 0.076 0.000 1.139 347 T CB -0.511 68.394 68.868 0.061 0.000 0.874 347 T HN 0.304 nan 8.240 nan 0.000 0.455 348 N N 1.021 119.757 118.700 0.060 0.000 2.120 348 N HA -0.113 4.635 4.740 0.012 0.000 0.188 348 N C 2.016 177.574 175.510 0.080 0.000 1.024 348 N CA 1.390 54.478 53.050 0.063 0.000 0.852 348 N CB -0.315 38.212 38.487 0.067 0.000 1.003 348 N HN 0.340 nan 8.380 nan 0.000 0.424 349 L N 1.604 122.881 121.223 0.089 0.000 2.017 349 L HA -0.028 4.319 4.340 0.012 0.000 0.208 349 L C 2.508 179.451 176.870 0.123 0.000 1.073 349 L CA 1.995 56.899 54.840 0.108 0.000 0.745 349 L CB -1.138 40.986 42.059 0.107 0.000 0.894 349 L HN 0.218 nan 8.230 nan 0.000 0.432 350 A N -0.813 122.089 122.820 0.137 0.000 1.883 350 A HA -0.274 4.053 4.320 0.012 0.000 0.217 350 A C 2.096 179.746 177.584 0.110 0.000 1.186 350 A CA 2.032 54.172 52.037 0.172 0.000 0.624 350 A CB -1.007 18.147 19.000 0.257 0.000 0.822 350 A HN 0.552 nan 8.150 nan 0.000 0.444 351 D N -0.692 119.746 120.400 0.063 0.000 2.106 351 D HA -0.159 4.488 4.640 0.012 0.000 0.191 351 D C 2.240 178.571 176.300 0.053 0.000 0.997 351 D CA 1.397 55.410 54.000 0.022 0.000 0.834 351 D CB -0.267 40.545 40.800 0.019 0.000 0.956 351 D HN 0.463 nan 8.370 nan 0.000 0.448 352 R N 0.398 120.952 120.500 0.090 0.000 2.090 352 R HA -0.027 4.321 4.340 0.012 0.000 0.228 352 R C 2.240 178.662 176.300 0.203 0.000 1.110 352 R CA 0.722 56.901 56.100 0.132 0.000 0.973 352 R CB -0.047 30.341 30.300 0.147 0.000 0.869 352 R HN 0.312 nan 8.270 nan 0.000 0.440 353 E N 0.680 120.989 120.200 0.181 0.000 2.204 353 E HA -0.161 4.196 4.350 0.012 0.000 0.195 353 E C 1.962 178.676 176.600 0.189 0.000 0.990 353 E CA 0.740 57.261 56.400 0.201 0.000 0.821 353 E CB -0.011 29.779 29.700 0.150 0.000 0.750 353 E HN 0.314 nan 8.360 nan 0.000 0.477 354 L N 0.413 121.713 121.223 0.129 0.000 2.083 354 L HA -0.179 4.168 4.340 0.012 0.000 0.209 354 L C 2.382 179.296 176.870 0.074 0.000 1.083 354 L CA 0.659 55.555 54.840 0.093 0.000 0.752 354 L CB -0.238 41.823 42.059 0.004 0.000 0.899 354 L HN 0.055 nan 8.230 nan 0.000 0.433 355 V N -0.939 118.992 119.914 0.028 0.000 2.295 355 V HA -0.308 3.819 4.120 0.012 0.000 0.246 355 V C 2.447 178.489 176.094 -0.088 0.000 1.049 355 V CA 1.666 63.927 62.300 -0.066 0.000 1.024 355 V CB -0.851 30.875 31.823 -0.161 0.000 0.648 355 V HN 0.477 nan 8.190 nan 0.000 0.447 356 H N -0.955 118.165 119.070 0.083 0.000 2.423 356 H HA -0.096 4.467 4.556 0.012 0.000 0.297 356 H C 2.257 177.671 175.328 0.143 0.000 1.075 356 H CA 1.868 57.975 56.048 0.100 0.000 1.342 356 H CB -0.167 29.644 29.762 0.083 0.000 1.395 356 H HN 0.375 nan 8.280 nan 0.000 0.530 357 M N 0.660 120.404 119.600 0.241 0.000 2.108 357 M HA -0.163 4.325 4.480 0.012 0.000 0.261 357 M C 2.126 178.608 176.300 0.302 0.000 1.066 357 M CA 1.466 56.934 55.300 0.279 0.000 1.107 357 M CB -0.139 32.592 32.600 0.219 0.000 1.356 357 M HN 0.107 nan 8.290 nan 0.000 0.406 358 I N 0.788 121.459 120.570 0.168 0.000 2.208 358 I HA -0.369 3.808 4.170 0.012 0.000 0.245 358 I C 1.921 178.085 176.117 0.078 0.000 1.097 358 I CA 1.257 62.617 61.300 0.100 0.000 1.363 358 I CB -0.636 37.409 38.000 0.075 0.000 1.051 358 I HN 0.384 nan 8.210 nan 0.000 0.413 359 N N -0.207 118.558 118.700 0.109 0.000 2.188 359 N HA -0.232 4.516 4.740 0.012 0.000 0.184 359 N C 1.425 177.001 175.510 0.111 0.000 1.018 359 N CA 1.201 54.309 53.050 0.097 0.000 0.858 359 N CB -0.510 38.045 38.487 0.113 0.000 0.989 359 N HN 0.520 nan 8.380 nan 0.000 0.426 360 W N 2.062 123.356 121.300 -0.009 0.000 2.355 360 W HA -0.050 4.616 4.660 0.010 0.000 0.309 360 W C 2.269 178.714 176.519 -0.124 0.000 1.206 360 W CA 2.209 59.528 57.345 -0.043 0.000 1.284 360 W CB -0.560 28.882 29.460 -0.030 0.000 1.145 360 W HN 0.049 nan 8.180 nan 0.000 0.502 361 A N 0.800 123.322 122.820 -0.498 0.000 1.933 361 A HA -0.216 4.111 4.320 0.012 0.000 0.218 361 A C 1.973 179.079 177.584 -0.796 0.000 1.175 361 A CA 1.943 53.293 52.037 -1.146 0.000 0.628 361 A CB -0.802 17.528 19.000 -1.116 0.000 0.814 361 A HN 0.401 nan 8.150 nan 0.000 0.444 362 K N -0.767 119.455 120.400 -0.298 0.000 2.360 362 K HA -0.084 4.243 4.320 0.012 0.000 0.201 362 K C 1.742 178.301 176.600 -0.068 0.000 1.046 362 K CA 1.118 57.400 56.287 -0.007 0.000 0.945 362 K CB -0.098 32.432 32.500 0.050 0.000 0.750 362 K HN 0.417 nan 8.250 nan 0.000 0.464 363 R N 0.308 120.686 120.500 -0.204 0.000 2.312 363 R HA 0.103 4.450 4.340 0.012 0.000 0.205 363 R C -0.038 176.120 176.300 -0.236 0.000 0.904 363 R CA -0.117 55.884 56.100 -0.165 0.000 1.052 363 R CB 0.626 30.861 30.300 -0.108 0.000 1.014 363 R HN -0.115 nan 8.270 nan 0.000 0.503 364 V N 4.256 123.927 119.914 -0.404 0.000 2.446 364 V HA 0.082 4.209 4.120 0.012 0.000 0.276 364 V C -2.067 173.947 176.094 -0.133 0.000 1.030 364 V CA -1.480 60.602 62.300 -0.362 0.000 1.033 364 V CB 0.625 32.090 31.823 -0.598 0.000 0.993 364 V HN -0.021 nan 8.190 nan 0.000 0.477 365 P HA 0.156 nan 4.420 nan 0.000 0.264 365 P C 1.067 178.370 177.300 0.005 0.000 1.183 365 P CA 1.560 64.642 63.100 -0.031 0.000 0.763 365 P CB 0.536 32.212 31.700 -0.039 0.000 0.807 366 G N 2.375 111.213 108.800 0.064 0.000 2.299 366 G HA2 -0.390 3.578 3.960 0.012 0.000 0.237 366 G HA3 -0.390 3.578 3.960 0.012 0.000 0.237 366 G C 0.951 175.975 174.900 0.205 0.000 1.027 366 G CA 0.262 45.457 45.100 0.158 0.000 0.619 366 G HN 0.496 nan 8.290 nan 0.000 0.513 367 F N 2.330 122.272 119.950 -0.014 0.000 2.134 367 F HA -0.005 4.528 4.527 0.010 0.000 0.299 367 F C 2.785 178.571 175.800 -0.022 0.000 1.097 367 F CA 2.918 60.899 58.000 -0.031 0.000 1.264 367 F CB -0.180 38.746 39.000 -0.123 0.000 1.001 367 F HN 0.472 nan 8.300 nan 0.000 0.479 368 V N -2.591 117.356 119.914 0.056 0.000 2.913 368 V HA -0.172 3.956 4.120 0.012 0.000 0.260 368 V C 1.559 177.586 176.094 -0.112 0.000 1.098 368 V CA 1.902 64.181 62.300 -0.034 0.000 1.121 368 V CB -0.905 30.925 31.823 0.013 0.000 0.714 368 V HN 0.210 nan 8.190 nan 0.000 0.487 369 D N 0.882 121.213 120.400 -0.114 0.000 2.269 369 D HA 0.126 4.773 4.640 0.012 0.000 0.208 369 D C 0.957 177.095 176.300 -0.270 0.000 0.963 369 D CA 0.578 54.453 54.000 -0.207 0.000 0.864 369 D CB -0.047 40.560 40.800 -0.322 0.000 0.936 369 D HN 0.460 nan 8.370 nan 0.000 0.505 370 L N 1.224 122.281 121.223 -0.276 0.000 2.436 370 L HA 0.135 4.483 4.340 0.012 0.000 0.265 370 L C 1.293 177.997 176.870 -0.276 0.000 1.168 370 L CA -0.589 54.070 54.840 -0.302 0.000 0.815 370 L CB 0.601 42.437 42.059 -0.373 0.000 1.109 370 L HN -0.052 nan 8.230 nan 0.000 0.462 371 T N -1.144 113.263 114.554 -0.246 0.000 2.855 371 T HA 0.073 4.430 4.350 0.012 0.000 0.322 371 T C 1.315 175.886 174.700 -0.215 0.000 1.088 371 T CA -0.422 61.551 62.100 -0.212 0.000 1.104 371 T CB 0.588 69.350 68.868 -0.177 0.000 0.996 371 T HN 0.490 nan 8.240 nan 0.000 0.549 372 L N 0.836 121.918 121.223 -0.234 0.000 2.079 372 L HA -0.150 4.198 4.340 0.012 0.000 0.210 372 L C 2.929 179.725 176.870 -0.123 0.000 1.081 372 L CA 1.476 56.193 54.840 -0.205 0.000 0.752 372 L CB -0.664 41.245 42.059 -0.249 0.000 0.896 372 L HN 0.775 nan 8.230 nan 0.000 0.433 373 H N -0.421 118.628 119.070 -0.035 0.000 2.357 373 H HA -0.127 4.437 4.556 0.012 0.000 0.301 373 H C 1.878 177.239 175.328 0.055 0.000 1.082 373 H CA 1.346 57.400 56.048 0.009 0.000 1.342 373 H CB -0.217 29.536 29.762 -0.015 0.000 1.389 373 H HN 0.346 nan 8.280 nan 0.000 0.511 374 D N 0.705 121.152 120.400 0.078 0.000 2.144 374 D HA -0.099 4.548 4.640 0.012 0.000 0.200 374 D C 2.238 178.631 176.300 0.155 0.000 0.978 374 D CA 0.684 54.733 54.000 0.082 0.000 0.833 374 D CB -0.167 40.455 40.800 -0.296 0.000 0.961 374 D HN 0.460 nan 8.370 nan 0.000 0.470 375 Q N 0.245 120.012 119.800 -0.056 0.000 2.050 375 Q HA -0.095 4.252 4.340 0.012 0.000 0.202 375 Q C 2.395 178.547 176.000 0.254 0.000 0.980 375 Q CA 0.875 56.629 55.803 -0.081 0.000 0.840 375 Q CB -0.054 28.537 28.738 -0.246 0.000 0.898 375 Q HN 0.134 nan 8.270 nan 0.000 0.424 376 V N 0.404 120.446 119.914 0.213 0.000 2.287 376 V HA -0.311 3.817 4.120 0.012 0.000 0.248 376 V C 2.176 178.432 176.094 0.269 0.000 1.053 376 V CA 2.374 64.813 62.300 0.232 0.000 1.027 376 V CB -0.670 31.281 31.823 0.212 0.000 0.646 376 V HN 0.443 nan 8.190 nan 0.000 0.447 377 H N -0.112 119.090 119.070 0.221 0.000 2.319 377 H HA -0.143 4.419 4.556 0.010 0.000 0.299 377 H C 2.043 177.492 175.328 0.202 0.000 1.092 377 H CA 2.095 58.269 56.048 0.210 0.000 1.302 377 H CB -0.273 29.661 29.762 0.287 0.000 1.373 377 H HN 0.328 nan 8.280 nan 0.000 0.497 378 L N -0.448 120.915 121.223 0.233 0.000 2.046 378 L HA -0.174 4.173 4.340 0.012 0.000 0.208 378 L C 2.573 179.551 176.870 0.180 0.000 1.077 378 L CA 1.150 56.090 54.840 0.167 0.000 0.747 378 L CB -0.434 41.852 42.059 0.378 0.000 0.896 378 L HN 0.304 nan 8.230 nan 0.000 0.432 379 L N -0.721 120.665 121.223 0.272 0.000 2.093 379 L HA -0.114 4.234 4.340 0.012 0.000 0.208 379 L C 1.478 178.532 176.870 0.307 0.000 1.085 379 L CA 0.617 55.621 54.840 0.274 0.000 0.755 379 L CB -0.293 41.925 42.059 0.265 0.000 0.904 379 L HN 0.254 nan 8.230 nan 0.000 0.435 383 W N 0.067 121.427 121.300 0.100 0.000 2.338 383 W HA -0.127 4.542 4.660 0.015 0.000 0.304 383 W C 1.127 177.672 176.519 0.042 0.000 1.212 383 W CA 1.570 58.961 57.345 0.076 0.000 1.264 383 W CB -1.053 28.457 29.460 0.084 0.000 1.142 383 W HN 0.319 nan 8.180 nan 0.000 0.512 384 L N 1.824 122.427 121.223 -1.034 0.000 2.109 384 L HA -0.050 4.297 4.340 0.012 0.000 0.207 384 L C 2.598 179.241 176.870 -0.378 0.000 1.086 384 L CA 1.969 56.245 54.840 -0.940 0.000 0.760 384 L CB -0.953 40.293 42.059 -1.354 0.000 0.910 384 L HN -0.028 nan 8.230 nan 0.000 0.437 385 E N -0.305 119.730 120.200 -0.275 0.000 2.070 385 E HA -0.268 4.089 4.350 0.012 0.000 0.197 385 E C 2.230 178.795 176.600 -0.058 0.000 1.004 385 E CA 1.889 58.218 56.400 -0.118 0.000 0.805 385 E CB -0.269 29.397 29.700 -0.057 0.000 0.744 385 E HN 0.542 nan 8.360 nan 0.000 0.451 386 I N 0.994 121.538 120.570 -0.043 0.000 2.179 386 I HA -0.289 3.888 4.170 0.012 0.000 0.242 386 I C 2.405 178.495 176.117 -0.044 0.000 1.088 386 I CA 0.988 62.259 61.300 -0.048 0.000 1.357 386 I CB -0.246 37.737 38.000 -0.027 0.000 1.051 386 I HN 0.109 nan 8.210 nan 0.000 0.409 387 L N -0.299 120.920 121.223 -0.007 0.000 2.042 387 L HA -0.260 4.087 4.340 0.012 0.000 0.210 387 L C 2.628 179.500 176.870 0.003 0.000 1.076 387 L CA 1.603 56.457 54.840 0.023 0.000 0.749 387 L CB -0.439 41.671 42.059 0.085 0.000 0.893 387 L HN 0.312 nan 8.230 nan 0.000 0.432 388 M N -0.992 118.590 119.600 -0.029 0.000 2.200 388 M HA -0.184 4.303 4.480 0.012 0.000 0.265 388 M C 2.347 178.663 176.300 0.026 0.000 1.066 388 M CA 1.554 56.832 55.300 -0.036 0.000 1.127 388 M CB -0.172 32.388 32.600 -0.067 0.000 1.379 388 M HN 0.212 nan 8.290 nan 0.000 0.420 389 I N 0.250 120.871 120.570 0.085 0.000 2.286 389 I HA -0.183 3.995 4.170 0.012 0.000 0.248 389 I C 2.203 178.523 176.117 0.338 0.000 1.115 389 I CA 1.401 62.848 61.300 0.244 0.000 1.392 389 I CB -0.309 37.840 38.000 0.248 0.000 1.065 389 I HN 0.286 nan 8.210 nan 0.000 0.418 390 G N 0.962 109.904 108.800 0.236 0.000 2.421 390 G HA2 -0.304 3.663 3.960 0.012 0.000 0.216 390 G HA3 -0.304 3.663 3.960 0.012 0.000 0.216 390 G C 1.554 176.505 174.900 0.086 0.000 1.171 390 G CA 0.904 46.138 45.100 0.224 0.000 0.775 390 G HN 0.385 nan 8.290 nan 0.000 0.543 391 L N 0.825 122.041 121.223 -0.011 0.000 1.990 391 L HA -0.103 4.245 4.340 0.012 0.000 0.213 391 L C 2.948 179.730 176.870 -0.146 0.000 1.072 391 L CA 1.730 56.474 54.840 -0.160 0.000 0.755 391 L CB -0.674 41.213 42.059 -0.288 0.000 0.889 391 L HN 0.093 nan 8.230 nan 0.000 0.432 392 V N -0.726 119.164 119.914 -0.040 0.000 2.407 392 V HA -0.318 3.810 4.120 0.012 0.000 0.248 392 V C 2.160 178.322 176.094 0.113 0.000 1.055 392 V CA 2.082 64.391 62.300 0.014 0.000 1.049 392 V CB -0.966 30.897 31.823 0.067 0.000 0.662 392 V HN 0.766 nan 8.190 nan 0.000 0.455 393 W N 1.427 122.673 121.300 -0.090 0.000 2.333 393 W HA -0.210 4.456 4.660 0.011 0.000 0.316 393 W C 2.582 178.924 176.519 -0.295 0.000 1.215 393 W CA 1.753 58.893 57.345 -0.341 0.000 1.278 393 W CB -0.313 28.534 29.460 -1.023 0.000 1.154 393 W HN 0.154 nan 8.180 nan 0.000 0.486 394 R N 0.204 120.485 120.500 -0.366 0.000 2.127 394 R HA -0.118 4.229 4.340 0.012 0.000 0.238 394 R C 2.167 178.290 176.300 -0.295 0.000 1.134 394 R CA 1.773 57.637 56.100 -0.392 0.000 0.975 394 R CB -0.571 29.602 30.300 -0.211 0.000 0.865 394 R HN 0.062 nan 8.270 nan 0.000 0.447 395 S N 0.456 116.016 115.700 -0.233 0.000 2.593 395 S HA 0.088 4.565 4.470 0.012 0.000 0.217 395 S C 1.593 176.122 174.600 -0.119 0.000 0.966 395 S CA 0.161 58.274 58.200 -0.145 0.000 0.914 395 S CB 0.132 63.210 63.200 -0.203 0.000 0.776 395 S HN 0.219 nan 8.310 nan 0.000 0.523 396 M N 1.100 120.573 119.600 -0.212 0.000 2.106 396 M HA -0.100 4.387 4.480 0.012 0.000 0.259 396 M C 1.089 177.278 176.300 -0.185 0.000 1.068 396 M CA 1.294 56.483 55.300 -0.184 0.000 1.100 396 M CB -0.129 32.306 32.600 -0.275 0.000 1.351 396 M HN 0.049 nan 8.290 nan 0.000 0.404 397 E N -0.853 119.191 120.200 -0.260 0.000 2.394 397 E HA 0.094 4.451 4.350 0.012 0.000 0.191 397 E C -0.468 175.865 176.600 -0.446 0.000 1.044 397 E CA 0.321 56.533 56.400 -0.314 0.000 0.939 397 E CB -0.323 29.164 29.700 -0.355 0.000 1.089 397 E HN 0.516 nan 8.360 nan 0.000 0.456 398 H N 0.317 119.308 119.070 -0.133 0.000 2.317 398 H HA 0.240 4.803 4.556 0.012 0.000 0.231 398 H C -2.334 172.948 175.328 -0.077 0.000 1.442 398 H CA -1.958 54.032 56.048 -0.098 0.000 1.336 398 H CB 0.466 30.163 29.762 -0.108 0.000 1.533 398 H HN -0.040 nan 8.280 nan 0.000 0.522 399 P HA 0.028 nan 4.420 nan 0.000 0.265 399 P C 1.188 178.503 177.300 0.025 0.000 1.193 399 P CA 1.028 64.126 63.100 -0.003 0.000 0.765 399 P CB 0.833 32.520 31.700 -0.020 0.000 0.823 400 G N 1.498 110.314 108.800 0.026 0.000 2.184 400 G HA2 -0.258 3.709 3.960 0.012 0.000 0.264 400 G HA3 -0.258 3.709 3.960 0.012 0.000 0.264 400 G C -0.007 174.946 174.900 0.088 0.000 0.975 400 G CA 0.176 45.307 45.100 0.051 0.000 0.642 400 G HN 0.584 nan 8.290 nan 0.000 0.536 401 K N -0.705 119.734 120.400 0.066 0.000 2.443 401 K HA 0.742 5.069 4.320 0.012 0.000 0.251 401 K C -0.608 175.958 176.600 -0.056 0.000 0.972 401 K CA -0.975 55.352 56.287 0.066 0.000 0.833 401 K CB 2.127 34.649 32.500 0.037 0.000 1.317 401 K HN 0.070 nan 8.250 nan 0.000 0.441 402 L N 2.665 123.813 121.223 -0.125 0.000 2.305 402 L HA 0.346 4.693 4.340 0.012 0.000 0.284 402 L C -0.597 176.037 176.870 -0.394 0.000 1.013 402 L CA -0.949 53.634 54.840 -0.428 0.000 0.819 402 L CB 1.234 42.776 42.059 -0.861 0.000 1.227 402 L HN 0.364 nan 8.230 nan 0.000 0.417 403 L N 3.560 124.533 121.223 -0.417 0.000 2.422 403 L HA 0.236 4.583 4.340 0.012 0.000 0.256 403 L C 0.514 177.200 176.870 -0.307 0.000 1.202 403 L CA 0.439 55.080 54.840 -0.333 0.000 1.119 403 L CB -0.278 41.575 42.059 -0.343 0.000 1.383 403 L HN 0.402 nan 8.230 nan 0.000 0.411 404 F N 2.258 122.117 119.950 -0.152 0.000 2.171 404 F HA 0.106 4.639 4.527 0.010 0.000 0.300 404 F C 1.479 177.212 175.800 -0.111 0.000 1.090 404 F CA 1.062 58.994 58.000 -0.113 0.000 1.293 404 F CB -0.205 38.745 39.000 -0.083 0.000 1.013 404 F HN 0.545 nan 8.300 nan 0.000 0.486 405 A N -1.771 121.073 122.820 0.039 0.000 2.609 405 A HA 0.517 4.844 4.320 0.012 0.000 0.291 405 A C -2.117 175.362 177.584 -0.174 0.000 1.096 405 A CA -1.092 50.884 52.037 -0.102 0.000 0.684 405 A CB 0.374 19.341 19.000 -0.055 0.000 1.282 405 A HN -0.169 nan 8.150 nan 0.000 0.412 406 P HA -0.123 nan 4.420 nan 0.000 0.218 406 P C 0.659 177.922 177.300 -0.061 0.000 1.148 406 P CA 1.733 64.692 63.100 -0.235 0.000 0.822 406 P CB 0.040 31.520 31.700 -0.366 0.000 0.784 407 N N -0.753 117.960 118.700 0.022 0.000 2.295 407 N HA 0.092 4.839 4.740 0.012 0.000 0.221 407 N C -0.164 175.380 175.510 0.056 0.000 1.129 407 N CA -0.007 53.132 53.050 0.148 0.000 0.836 407 N CB -0.245 38.443 38.487 0.335 0.000 1.040 407 N HN 0.078 nan 8.380 nan 0.000 0.494 408 L N 0.451 121.670 121.223 -0.007 0.000 2.422 408 L HA 0.413 4.761 4.340 0.012 0.000 0.263 408 L C -1.862 175.029 176.870 0.034 0.000 1.372 408 L CA -0.567 54.257 54.840 -0.027 0.000 0.857 408 L CB 1.012 43.088 42.059 0.028 0.000 1.024 408 L HN 0.061 nan 8.230 nan 0.000 0.507 409 L N 3.493 124.702 121.223 -0.024 0.000 2.295 409 L HA 0.655 5.002 4.340 0.012 0.000 0.281 409 L C -1.428 175.460 176.870 0.029 0.000 1.018 409 L CA -0.053 54.757 54.840 -0.050 0.000 0.841 409 L CB 0.989 42.951 42.059 -0.162 0.000 1.218 409 L HN 0.361 nan 8.230 nan 0.000 0.424 410 L N 3.712 125.023 121.223 0.146 0.000 2.334 410 L HA 0.591 4.938 4.340 0.012 0.000 0.273 410 L C -0.492 176.564 176.870 0.310 0.000 1.013 410 L CA -0.971 53.998 54.840 0.216 0.000 0.816 410 L CB 1.937 44.194 42.059 0.331 0.000 1.278 410 L HN 0.610 nan 8.230 nan 0.000 0.431 411 D N -0.086 120.400 120.400 0.143 0.000 2.487 411 D HA 0.246 4.893 4.640 0.012 0.000 0.262 411 D C 0.881 177.009 176.300 -0.287 0.000 1.130 411 D CA -0.888 53.163 54.000 0.086 0.000 1.038 411 D CB 0.741 41.556 40.800 0.025 0.000 1.142 411 D HN 0.524 nan 8.370 nan 0.000 0.575 412 R N -0.107 120.187 120.500 -0.343 0.000 2.148 412 R HA -0.077 4.270 4.340 0.012 0.000 0.227 412 R C 0.670 176.649 176.300 -0.535 0.000 1.103 412 R CA 0.813 56.469 56.100 -0.740 0.000 0.983 412 R CB -0.569 29.549 30.300 -0.303 0.000 0.874 412 R HN 0.233 nan 8.270 nan 0.000 0.451 413 N N 1.039 119.563 118.700 -0.294 0.000 2.309 413 N HA -0.107 4.640 4.740 0.012 0.000 0.182 413 N C 1.495 176.881 175.510 -0.207 0.000 1.018 413 N CA 1.211 54.142 53.050 -0.199 0.000 0.876 413 N CB -0.005 38.419 38.487 -0.106 0.000 0.972 413 N HN 0.479 nan 8.380 nan 0.000 0.434 414 Q N -0.629 119.024 119.800 -0.245 0.000 2.137 414 Q HA 0.075 4.422 4.340 0.012 0.000 0.198 414 Q C 2.088 177.883 176.000 -0.342 0.000 0.960 414 Q CA 1.153 56.816 55.803 -0.235 0.000 0.847 414 Q CB -0.210 28.423 28.738 -0.176 0.000 0.915 414 Q HN 0.365 nan 8.270 nan 0.000 0.448 415 G N 1.210 109.690 108.800 -0.534 0.000 2.462 415 G HA2 -0.298 3.669 3.960 0.012 0.000 0.220 415 G HA3 -0.298 3.669 3.960 0.012 0.000 0.220 415 G C 1.415 176.135 174.900 -0.299 0.000 1.121 415 G CA 0.865 45.674 45.100 -0.484 0.000 0.758 415 G HN 0.137 nan 8.290 nan 0.000 0.559 416 K N -0.002 120.224 120.400 -0.290 0.000 2.281 416 K HA -0.074 4.254 4.320 0.012 0.000 0.203 416 K C 2.346 178.878 176.600 -0.113 0.000 1.046 416 K CA 0.908 57.092 56.287 -0.171 0.000 0.938 416 K CB -0.710 31.702 32.500 -0.147 0.000 0.737 416 K HN 0.347 nan 8.250 nan 0.000 0.458 417 C N -0.488 118.735 119.300 -0.128 0.000 2.403 417 C HA -0.074 4.393 4.460 0.012 0.000 0.277 417 C C 0.824 175.784 174.990 -0.050 0.000 1.248 417 C CA 0.198 59.167 59.018 -0.081 0.000 1.762 417 C CB -0.427 27.238 27.740 -0.125 0.000 2.014 417 C HN 0.088 nan 8.230 nan 0.000 0.486 418 V N 1.876 121.753 119.914 -0.062 0.000 2.364 418 V HA 0.176 4.304 4.120 0.012 0.000 0.272 418 V C 0.208 176.314 176.094 0.021 0.000 1.036 418 V CA -0.281 62.020 62.300 0.002 0.000 0.880 418 V CB 0.965 32.802 31.823 0.023 0.000 0.991 418 V HN 0.420 nan 8.190 nan 0.000 0.460 419 E N 3.958 124.192 120.200 0.057 0.000 2.415 419 E HA 0.277 4.634 4.350 0.012 0.000 0.260 419 E C 1.230 177.903 176.600 0.122 0.000 1.016 419 E CA 0.944 57.379 56.400 0.059 0.000 0.924 419 E CB 0.234 29.966 29.700 0.054 0.000 0.961 419 E HN 1.041 nan 8.360 nan 0.000 0.459 420 G N 4.202 113.028 108.800 0.043 0.000 2.175 420 G HA2 -0.319 3.648 3.960 0.012 0.000 0.244 420 G HA3 -0.319 3.648 3.960 0.012 0.000 0.244 420 G C 0.633 175.410 174.900 -0.204 0.000 0.982 420 G CA 0.465 45.581 45.100 0.027 0.000 0.641 420 G HN 0.627 nan 8.290 nan 0.000 0.527 421 M N -0.043 119.392 119.600 -0.273 0.000 2.501 421 M HA 0.359 4.846 4.480 0.012 0.000 0.261 421 M C 2.311 178.555 176.300 -0.094 0.000 1.129 421 M CA 1.298 56.390 55.300 -0.347 0.000 1.126 421 M CB 0.164 32.602 32.600 -0.269 0.000 1.359 421 M HN 0.199 nan 8.290 nan 0.000 0.471 422 V N 1.405 121.280 119.914 -0.066 0.000 2.490 422 V HA -0.234 3.894 4.120 0.012 0.000 0.250 422 V C 2.398 178.513 176.094 0.034 0.000 1.061 422 V CA 2.728 65.015 62.300 -0.023 0.000 1.064 422 V CB -0.624 31.146 31.823 -0.088 0.000 0.670 422 V HN 0.696 nan 8.190 nan 0.000 0.461 423 E N -0.155 120.046 120.200 0.001 0.000 2.085 423 E HA -0.265 4.092 4.350 0.012 0.000 0.194 423 E C 1.871 178.486 176.600 0.026 0.000 0.994 423 E CA 2.000 58.407 56.400 0.011 0.000 0.801 423 E CB -0.697 29.002 29.700 -0.002 0.000 0.743 423 E HN 0.768 nan 8.360 nan 0.000 0.453 424 I N -1.144 119.430 120.570 0.006 0.000 2.252 424 I HA -0.075 4.102 4.170 0.012 0.000 0.245 424 I C 2.491 178.632 176.117 0.041 0.000 1.102 424 I CA 1.318 62.616 61.300 -0.004 0.000 1.385 424 I CB -0.196 37.771 38.000 -0.054 0.000 1.064 424 I HN 0.342 nan 8.210 nan 0.000 0.414 425 F N 1.910 121.831 119.950 -0.049 0.000 2.091 425 F HA -0.325 4.208 4.527 0.010 0.000 0.299 425 F C 2.236 178.014 175.800 -0.036 0.000 1.103 425 F CA 1.925 59.912 58.000 -0.022 0.000 1.228 425 F CB -0.141 38.847 39.000 -0.020 0.000 0.984 425 F HN 0.104 nan 8.300 nan 0.000 0.477 426 D N -0.093 120.457 120.400 0.250 0.000 2.117 426 D HA -0.201 4.446 4.640 0.012 0.000 0.197 426 D C 2.324 178.647 176.300 0.039 0.000 0.987 426 D CA 1.555 55.635 54.000 0.134 0.000 0.829 426 D CB -0.361 40.486 40.800 0.078 0.000 0.961 426 D HN 0.346 nan 8.370 nan 0.000 0.460 427 M N -0.136 119.472 119.600 0.014 0.000 2.117 427 M HA -0.115 4.373 4.480 0.012 0.000 0.262 427 M C 2.255 178.518 176.300 -0.062 0.000 1.065 427 M CA 1.007 56.294 55.300 -0.021 0.000 1.114 427 M CB -0.224 32.373 32.600 -0.006 0.000 1.361 427 M HN -0.000 nan 8.290 nan 0.000 0.408 428 L N -0.013 121.151 121.223 -0.100 0.000 2.017 428 L HA -0.207 4.140 4.340 0.012 0.000 0.208 428 L C 2.377 179.141 176.870 -0.176 0.000 1.073 428 L CA 1.130 55.866 54.840 -0.174 0.000 0.745 428 L CB -0.672 41.218 42.059 -0.280 0.000 0.894 428 L HN 0.297 nan 8.230 nan 0.000 0.432 429 L N -0.380 120.758 121.223 -0.142 0.000 2.012 429 L HA -0.245 4.103 4.340 0.012 0.000 0.210 429 L C 2.860 179.689 176.870 -0.069 0.000 1.073 429 L CA 1.368 56.156 54.840 -0.086 0.000 0.748 429 L CB -0.746 41.324 42.059 0.019 0.000 0.891 429 L HN 0.272 nan 8.230 nan 0.000 0.431 430 A N -0.692 122.095 122.820 -0.056 0.000 1.930 430 A HA -0.177 4.150 4.320 0.012 0.000 0.217 430 A C 2.346 179.871 177.584 -0.097 0.000 1.175 430 A CA 2.171 54.175 52.037 -0.055 0.000 0.627 430 A CB -0.850 18.128 19.000 -0.036 0.000 0.815 430 A HN 0.405 nan 8.150 nan 0.000 0.443 431 T N -0.570 113.900 114.554 -0.141 0.000 2.746 431 T HA -0.133 4.224 4.350 0.012 0.000 0.267 431 T C 2.252 176.747 174.700 -0.342 0.000 1.039 431 T CA 1.653 63.590 62.100 -0.272 0.000 1.142 431 T CB -0.333 68.372 68.868 -0.271 0.000 0.866 431 T HN 0.496 nan 8.240 nan 0.000 0.444 432 S N 0.622 116.211 115.700 -0.184 0.000 2.356 432 S HA -0.140 4.338 4.470 0.012 0.000 0.223 432 S C 2.383 176.964 174.600 -0.031 0.000 1.032 432 S CA 1.686 59.841 58.200 -0.076 0.000 1.005 432 S CB -0.626 62.523 63.200 -0.085 0.000 0.867 432 S HN 0.453 nan 8.310 nan 0.000 0.449 433 S N 0.722 116.390 115.700 -0.054 0.000 2.370 433 S HA -0.159 4.319 4.470 0.012 0.000 0.226 433 S C 2.011 176.605 174.600 -0.009 0.000 1.033 433 S CA 1.768 59.953 58.200 -0.026 0.000 1.011 433 S CB -0.475 62.708 63.200 -0.029 0.000 0.852 433 S HN 0.562 nan 8.310 nan 0.000 0.457 434 R N 0.375 120.844 120.500 -0.053 0.000 2.073 434 R HA -0.017 4.330 4.340 0.012 0.000 0.234 434 R C 1.808 178.162 176.300 0.090 0.000 1.134 434 R CA 1.993 58.071 56.100 -0.037 0.000 0.952 434 R CB -1.198 29.024 30.300 -0.130 0.000 0.850 434 R HN 0.432 nan 8.270 nan 0.000 0.433 435 F N 0.957 120.919 119.950 0.020 0.000 2.126 435 F HA -0.056 4.479 4.527 0.014 0.000 0.299 435 F C 2.473 178.285 175.800 0.020 0.000 1.096 435 F CA 1.591 59.617 58.000 0.043 0.000 1.255 435 F CB -0.918 38.128 39.000 0.077 0.000 0.997 435 F HN 0.147 nan 8.300 nan 0.000 0.479 436 R N 0.134 120.742 120.500 0.179 0.000 2.073 436 R HA -0.196 4.152 4.340 0.012 0.000 0.234 436 R C 2.195 178.528 176.300 0.055 0.000 1.134 436 R CA 1.756 57.895 56.100 0.065 0.000 0.952 436 R CB -0.313 29.990 30.300 0.005 0.000 0.850 436 R HN 0.225 nan 8.270 nan 0.000 0.433 437 M N -0.133 119.501 119.600 0.057 0.000 2.159 437 M HA -0.165 4.322 4.480 0.012 0.000 0.263 437 M C 2.189 178.521 176.300 0.053 0.000 1.063 437 M CA 1.702 57.026 55.300 0.040 0.000 1.110 437 M CB -0.071 32.547 32.600 0.030 0.000 1.374 437 M HN 0.227 nan 8.290 nan 0.000 0.411 438 M N -0.437 119.217 119.600 0.089 0.000 2.619 438 M HA -0.012 4.476 4.480 0.012 0.000 0.251 438 M C 0.282 176.628 176.300 0.077 0.000 1.106 438 M CA 0.211 55.566 55.300 0.092 0.000 1.086 438 M CB -0.453 32.236 32.600 0.149 0.000 1.465 438 M HN 0.283 nan 8.290 nan 0.000 0.506 439 N N 1.931 120.675 118.700 0.073 0.000 2.714 439 N HA -0.173 4.575 4.740 0.012 0.000 0.253 439 N C -0.828 174.723 175.510 0.070 0.000 1.024 439 N CA 0.141 53.224 53.050 0.055 0.000 0.726 439 N CB -1.120 37.385 38.487 0.031 0.000 0.908 439 N HN 0.272 nan 8.380 nan 0.000 0.542 440 L N 0.762 122.040 121.223 0.091 0.000 2.540 440 L HA 0.083 4.430 4.340 0.012 0.000 0.276 440 L C 0.493 177.461 176.870 0.162 0.000 1.212 440 L CA 0.797 55.672 54.840 0.059 0.000 0.893 440 L CB 0.500 42.498 42.059 -0.102 0.000 1.138 440 L HN 0.217 nan 8.230 nan 0.000 0.491 441 Q N 3.488 123.343 119.800 0.091 0.000 2.227 441 Q HA 0.286 4.633 4.340 0.012 0.000 0.245 441 Q C 1.070 177.081 176.000 0.019 0.000 0.926 441 Q CA 0.353 56.228 55.803 0.121 0.000 0.895 441 Q CB 1.347 30.118 28.738 0.054 0.000 1.230 441 Q HN 0.887 nan 8.270 nan 0.000 0.450 442 G N 1.803 110.661 108.800 0.096 0.000 2.469 442 G HA2 -0.308 3.660 3.960 0.012 0.000 0.220 442 G HA3 -0.308 3.660 3.960 0.012 0.000 0.220 442 G C 0.966 175.770 174.900 -0.160 0.000 1.136 442 G CA 0.935 45.919 45.100 -0.195 0.000 0.759 442 G HN 0.565 nan 8.290 nan 0.000 0.562 443 E N 0.595 120.761 120.200 -0.057 0.000 2.110 443 E HA -0.043 4.314 4.350 0.012 0.000 0.193 443 E C 2.424 178.972 176.600 -0.088 0.000 0.988 443 E CA 1.220 57.590 56.400 -0.052 0.000 0.804 443 E CB -0.131 29.567 29.700 -0.004 0.000 0.745 443 E HN 0.625 nan 8.360 nan 0.000 0.458 444 E N -0.300 119.844 120.200 -0.093 0.000 2.072 444 E HA -0.145 4.212 4.350 0.012 0.000 0.190 444 E C 1.796 178.287 176.600 -0.181 0.000 0.982 444 E CA 0.737 57.073 56.400 -0.106 0.000 0.803 444 E CB -0.207 29.445 29.700 -0.081 0.000 0.755 444 E HN 0.243 nan 8.360 nan 0.000 0.453 445 F N 2.110 121.788 119.950 -0.454 0.000 2.095 445 F HA -0.234 4.299 4.527 0.011 0.000 0.298 445 F C 2.216 177.763 175.800 -0.422 0.000 1.104 445 F CA 1.613 59.243 58.000 -0.617 0.000 1.232 445 F CB -0.588 37.660 39.000 -1.254 0.000 0.987 445 F HN -0.087 nan 8.300 nan 0.000 0.475 446 V N -1.280 118.259 119.914 -0.625 0.000 2.407 446 V HA -0.270 3.857 4.120 0.012 0.000 0.248 446 V C 2.427 178.334 176.094 -0.311 0.000 1.055 446 V CA 1.735 63.705 62.300 -0.550 0.000 1.049 446 V CB -2.011 29.665 31.823 -0.245 0.000 0.662 446 V HN 0.542 nan 8.190 nan 0.000 0.455 447 C N 0.397 119.569 119.300 -0.213 0.000 2.413 447 C HA -0.062 4.406 4.460 0.012 0.000 0.276 447 C C 2.786 177.700 174.990 -0.126 0.000 1.236 447 C CA 1.441 60.384 59.018 -0.125 0.000 1.735 447 C CB -1.310 26.381 27.740 -0.081 0.000 2.031 447 C HN 0.614 nan 8.230 nan 0.000 0.474 448 L N 0.601 121.720 121.223 -0.174 0.000 2.046 448 L HA -0.191 4.156 4.340 0.012 0.000 0.208 448 L C 2.655 179.449 176.870 -0.127 0.000 1.077 448 L CA 1.686 56.456 54.840 -0.117 0.000 0.747 448 L CB -0.701 41.300 42.059 -0.096 0.000 0.896 448 L HN 0.411 nan 8.230 nan 0.000 0.432 449 K N -0.246 119.982 120.400 -0.286 0.000 2.097 449 K HA -0.129 4.198 4.320 0.012 0.000 0.205 449 K C 2.265 178.908 176.600 0.072 0.000 1.050 449 K CA 1.416 57.570 56.287 -0.223 0.000 0.938 449 K CB 0.089 32.243 32.500 -0.577 0.000 0.718 449 K HN 0.108 nan 8.250 nan 0.000 0.442 450 S N 1.034 116.790 115.700 0.093 0.000 2.368 450 S HA -0.110 4.368 4.470 0.012 0.000 0.225 450 S C 1.832 176.458 174.600 0.044 0.000 1.030 450 S CA 1.254 59.516 58.200 0.102 0.000 0.999 450 S CB -0.223 62.980 63.200 0.005 0.000 0.844 450 S HN 0.263 nan 8.310 nan 0.000 0.459 451 I N 1.276 121.855 120.570 0.016 0.000 2.163 451 I HA -0.225 3.952 4.170 0.012 0.000 0.243 451 I C 2.043 178.189 176.117 0.048 0.000 1.085 451 I CA 1.265 62.578 61.300 0.023 0.000 1.347 451 I CB -0.389 37.622 38.000 0.018 0.000 1.044 451 I HN 0.259 nan 8.210 nan 0.000 0.408 452 I N 0.020 120.624 120.570 0.057 0.000 2.163 452 I HA -0.319 3.858 4.170 0.012 0.000 0.243 452 I C 2.528 178.701 176.117 0.094 0.000 1.085 452 I CA 1.285 62.628 61.300 0.071 0.000 1.347 452 I CB -0.326 37.710 38.000 0.060 0.000 1.044 452 I HN 0.249 nan 8.210 nan 0.000 0.408 453 L N 0.670 121.974 121.223 0.135 0.000 2.042 453 L HA -0.202 4.145 4.340 0.012 0.000 0.210 453 L C 2.181 179.123 176.870 0.120 0.000 1.076 453 L CA 1.982 56.909 54.840 0.146 0.000 0.749 453 L CB -0.392 41.742 42.059 0.125 0.000 0.893 453 L HN 0.150 nan 8.230 nan 0.000 0.432 454 L N -0.914 120.358 121.223 0.082 0.000 2.270 454 L HA -0.015 4.332 4.340 0.012 0.000 0.210 454 L C 2.078 178.948 176.870 -0.000 0.000 1.104 454 L CA 0.958 55.837 54.840 0.065 0.000 0.804 454 L CB -0.454 41.615 42.059 0.016 0.000 0.937 454 L HN 0.394 nan 8.230 nan 0.000 0.450 455 N N -0.650 118.061 118.700 0.019 0.000 2.387 455 N HA -0.090 4.658 4.740 0.012 0.000 0.176 455 N C 1.862 177.417 175.510 0.075 0.000 1.022 455 N CA 0.908 53.977 53.050 0.031 0.000 0.883 455 N CB 0.235 38.783 38.487 0.101 0.000 1.019 455 N HN -0.048 nan 8.380 nan 0.000 0.435 456 S N -1.125 114.614 115.700 0.065 0.000 2.382 456 S HA -0.010 4.468 4.470 0.012 0.000 0.228 456 S C 1.595 176.212 174.600 0.029 0.000 1.027 456 S CA 1.268 59.509 58.200 0.069 0.000 0.991 456 S CB -0.483 62.748 63.200 0.052 0.000 0.823 456 S HN 0.588 nan 8.310 nan 0.000 0.469 457 G N -0.006 108.751 108.800 -0.072 0.000 3.233 457 G HA2 0.160 4.128 3.960 0.012 0.000 0.234 457 G HA3 0.160 4.128 3.960 0.012 0.000 0.234 457 G C 1.053 175.735 174.900 -0.363 0.000 1.137 457 G CA -0.044 44.942 45.100 -0.191 0.000 0.763 457 G HN 0.362 nan 8.290 nan 0.000 0.549 458 V N -0.065 119.623 119.914 -0.377 0.000 2.548 458 V HA -0.064 4.063 4.120 0.012 0.000 0.249 458 V C 2.124 177.865 176.094 -0.588 0.000 1.055 458 V CA 1.445 63.334 62.300 -0.685 0.000 1.065 458 V CB -0.403 31.067 31.823 -0.588 0.000 0.681 458 V HN 0.526 nan 8.190 nan 0.000 0.462 459 Y N 0.782 120.992 120.300 -0.151 0.000 2.420 459 Y HA 0.001 4.562 4.550 0.018 0.000 0.292 459 Y C 2.395 178.270 175.900 -0.041 0.000 1.119 459 Y CA 1.108 59.195 58.100 -0.021 0.000 1.229 459 Y CB -0.587 37.886 38.460 0.022 0.000 1.026 459 Y HN 0.404 nan 8.280 nan 0.000 0.554 460 T N -1.572 113.009 114.554 0.044 0.000 3.380 460 T HA 0.106 4.463 4.350 0.012 0.000 0.250 460 T C 0.124 174.745 174.700 -0.131 0.000 1.082 460 T CA -0.174 61.936 62.100 0.018 0.000 0.968 460 T CB -1.119 67.816 68.868 0.111 0.000 1.027 460 T HN -0.161 nan 8.240 nan 0.000 0.575 470 E N 0.141 120.342 120.200 0.002 0.000 2.072 470 E HA -0.176 4.182 4.350 0.012 0.000 0.190 470 E C 1.816 178.419 176.600 0.004 0.000 0.982 470 E CA 1.362 57.763 56.400 0.001 0.000 0.803 470 E CB -0.476 29.209 29.700 -0.024 0.000 0.755 470 E HN 0.792 nan 8.360 nan 0.000 0.453 471 E N 0.369 120.536 120.200 -0.054 0.000 2.085 471 E HA -0.176 4.181 4.350 0.012 0.000 0.194 471 E C 2.210 178.812 176.600 0.003 0.000 0.994 471 E CA 1.374 57.721 56.400 -0.088 0.000 0.801 471 E CB -0.180 29.364 29.700 -0.261 0.000 0.743 471 E HN 0.499 nan 8.360 nan 0.000 0.453 472 K N 0.543 120.964 120.400 0.034 0.000 2.063 472 K HA -0.159 4.168 4.320 0.012 0.000 0.208 472 K C 1.981 178.696 176.600 0.192 0.000 1.048 472 K CA 1.182 57.557 56.287 0.147 0.000 0.928 472 K CB -0.082 32.549 32.500 0.219 0.000 0.713 472 K HN 0.067 nan 8.250 nan 0.000 0.442 473 D N 0.183 120.683 120.400 0.167 0.000 2.097 473 D HA -0.182 4.465 4.640 0.012 0.000 0.195 473 D C 1.880 178.258 176.300 0.130 0.000 0.989 473 D CA 1.265 55.361 54.000 0.161 0.000 0.827 473 D CB -0.030 40.827 40.800 0.095 0.000 0.966 473 D HN 0.278 nan 8.370 nan 0.000 0.456 474 H N 0.687 119.770 119.070 0.020 0.000 2.289 474 H HA -0.119 4.444 4.556 0.012 0.000 0.296 474 H C 2.306 177.627 175.328 -0.011 0.000 1.091 474 H CA 2.059 58.103 56.048 -0.006 0.000 1.274 474 H CB -0.552 29.186 29.762 -0.040 0.000 1.364 474 H HN 0.139 nan 8.280 nan 0.000 0.490 475 I N 0.050 120.519 120.570 -0.170 0.000 2.208 475 I HA -0.317 3.860 4.170 0.012 0.000 0.245 475 I C 2.320 178.286 176.117 -0.252 0.000 1.097 475 I CA 1.498 62.645 61.300 -0.255 0.000 1.363 475 I CB -0.410 37.508 38.000 -0.137 0.000 1.051 475 I HN 0.482 nan 8.210 nan 0.000 0.413 476 H N 0.389 119.413 119.070 -0.077 0.000 2.423 476 H HA -0.035 4.527 4.556 0.011 0.000 0.297 476 H C 2.407 177.695 175.328 -0.067 0.000 1.075 476 H CA 1.075 57.086 56.048 -0.061 0.000 1.342 476 H CB -0.086 29.654 29.762 -0.037 0.000 1.395 476 H HN 0.301 nan 8.280 nan 0.000 0.530 477 R N 0.184 120.695 120.500 0.018 0.000 2.081 477 R HA -0.090 4.258 4.340 0.012 0.000 0.235 477 R C 2.443 178.696 176.300 -0.078 0.000 1.131 477 R CA 1.101 57.185 56.100 -0.026 0.000 0.960 477 R CB -0.078 30.206 30.300 -0.027 0.000 0.856 477 R HN 0.057 nan 8.270 nan 0.000 0.436 478 V N 1.315 121.125 119.914 -0.175 0.000 2.307 478 V HA -0.234 3.893 4.120 0.012 0.000 0.245 478 V C 2.297 178.338 176.094 -0.089 0.000 1.045 478 V CA 1.592 63.795 62.300 -0.162 0.000 1.024 478 V CB -0.424 31.247 31.823 -0.254 0.000 0.651 478 V HN 0.294 nan 8.190 nan 0.000 0.449 479 L N -0.055 121.123 121.223 -0.074 0.000 2.042 479 L HA -0.237 4.110 4.340 0.012 0.000 0.210 479 L C 2.410 179.281 176.870 0.002 0.000 1.076 479 L CA 1.715 56.540 54.840 -0.024 0.000 0.749 479 L CB -0.758 41.300 42.059 -0.001 0.000 0.893 479 L HN 0.351 nan 8.230 nan 0.000 0.432 480 D N -0.328 120.079 120.400 0.011 0.000 2.123 480 D HA -0.187 4.460 4.640 0.012 0.000 0.196 480 D C 2.187 178.487 176.300 0.000 0.000 0.992 480 D CA 0.923 54.932 54.000 0.015 0.000 0.833 480 D CB -0.126 40.685 40.800 0.019 0.000 0.954 480 D HN 0.035 nan 8.370 nan 0.000 0.455 481 K N 0.873 121.263 120.400 -0.017 0.000 2.097 481 K HA -0.041 4.286 4.320 0.012 0.000 0.206 481 K C 2.190 178.776 176.600 -0.024 0.000 1.049 481 K CA 0.496 56.767 56.287 -0.025 0.000 0.933 481 K CB -0.488 31.988 32.500 -0.040 0.000 0.717 481 K HN 0.253 nan 8.250 nan 0.000 0.442 482 I N 0.412 120.967 120.570 -0.024 0.000 2.252 482 I HA -0.241 3.936 4.170 0.012 0.000 0.245 482 I C 2.023 178.138 176.117 -0.003 0.000 1.102 482 I CA 1.217 62.505 61.300 -0.020 0.000 1.385 482 I CB -0.516 37.470 38.000 -0.024 0.000 1.064 482 I HN 0.089 nan 8.210 nan 0.000 0.414 483 T N 0.427 114.986 114.554 0.008 0.000 2.684 483 T HA -0.199 4.159 4.350 0.012 0.000 0.267 483 T C 1.501 176.217 174.700 0.027 0.000 1.036 483 T CA 1.778 63.892 62.100 0.022 0.000 1.148 483 T CB -0.377 68.509 68.868 0.029 0.000 0.863 483 T HN 0.323 nan 8.240 nan 0.000 0.436 484 D N 0.908 121.320 120.400 0.020 0.000 2.133 484 D HA -0.086 4.561 4.640 0.012 0.000 0.195 484 D C 2.318 178.645 176.300 0.044 0.000 0.997 484 D CA 1.345 55.361 54.000 0.028 0.000 0.840 484 D CB -0.727 40.078 40.800 0.008 0.000 0.947 484 D HN 0.355 nan 8.370 nan 0.000 0.452 485 T N 1.091 115.655 114.554 0.018 0.000 2.737 485 T HA -0.062 4.296 4.350 0.012 0.000 0.265 485 T C 2.272 177.017 174.700 0.074 0.000 1.038 485 T CA 0.466 62.580 62.100 0.024 0.000 1.144 485 T CB -0.334 68.523 68.868 -0.019 0.000 0.866 485 T HN 0.107 nan 8.240 nan 0.000 0.434 486 L N 0.542 121.790 121.223 0.042 0.000 2.012 486 L HA -0.113 4.234 4.340 0.012 0.000 0.210 486 L C 2.510 179.412 176.870 0.052 0.000 1.073 486 L CA 1.022 55.884 54.840 0.037 0.000 0.748 486 L CB -0.543 41.529 42.059 0.021 0.000 0.891 486 L HN 0.242 nan 8.230 nan 0.000 0.431 487 I N -0.641 119.966 120.570 0.062 0.000 2.226 487 I HA -0.325 3.852 4.170 0.012 0.000 0.245 487 I C 2.506 178.663 176.117 0.068 0.000 1.100 487 I CA 1.721 63.055 61.300 0.058 0.000 1.374 487 I CB -1.286 36.750 38.000 0.060 0.000 1.057 487 I HN 0.401 nan 8.210 nan 0.000 0.413 488 H N 1.317 120.388 119.070 0.002 0.000 2.319 488 H HA -0.172 4.391 4.556 0.012 0.000 0.297 488 H C 2.271 177.597 175.328 -0.002 0.000 1.097 488 H CA 1.936 57.984 56.048 -0.000 0.000 1.285 488 H CB -0.223 29.538 29.762 -0.002 0.000 1.368 488 H HN 0.208 nan 8.280 nan 0.000 0.495 489 L N -0.492 120.766 121.223 0.057 0.000 2.042 489 L HA -0.219 4.129 4.340 0.012 0.000 0.210 489 L C 2.722 179.560 176.870 -0.053 0.000 1.076 489 L CA 1.664 56.499 54.840 -0.007 0.000 0.749 489 L CB -0.369 41.715 42.059 0.042 0.000 0.893 489 L HN 0.431 nan 8.230 nan 0.000 0.432 490 M N -0.921 118.662 119.600 -0.029 0.000 2.132 490 M HA -0.167 4.320 4.480 0.012 0.000 0.263 490 M C 2.538 178.805 176.300 -0.056 0.000 1.065 490 M CA 1.767 57.048 55.300 -0.032 0.000 1.122 490 M CB -0.506 32.086 32.600 -0.014 0.000 1.365 490 M HN 0.316 nan 8.290 nan 0.000 0.411 491 A N 0.399 123.174 122.820 -0.074 0.000 1.902 491 A HA -0.204 4.123 4.320 0.012 0.000 0.217 491 A C 2.132 179.647 177.584 -0.116 0.000 1.181 491 A CA 1.919 53.904 52.037 -0.087 0.000 0.623 491 A CB -0.646 18.302 19.000 -0.087 0.000 0.818 491 A HN 0.411 nan 8.150 nan 0.000 0.443 492 K N -0.516 119.772 120.400 -0.186 0.000 2.103 492 K HA -0.104 4.223 4.320 0.012 0.000 0.207 492 K C 1.817 178.362 176.600 -0.092 0.000 1.048 492 K CA 1.190 57.373 56.287 -0.173 0.000 0.930 492 K CB -0.250 32.107 32.500 -0.237 0.000 0.716 492 K HN 0.430 nan 8.250 nan 0.000 0.444 493 A N -0.471 122.307 122.820 -0.071 0.000 2.238 493 A HA 0.178 4.505 4.320 0.012 0.000 0.208 493 A C 1.239 178.802 177.584 -0.036 0.000 1.177 493 A CA 0.904 52.916 52.037 -0.041 0.000 0.804 493 A CB -0.203 18.780 19.000 -0.028 0.000 0.823 493 A HN 0.504 nan 8.150 nan 0.000 0.482 494 G N -1.855 106.919 108.800 -0.043 0.000 2.157 494 G HA2 -0.157 3.810 3.960 0.012 0.000 0.239 494 G HA3 -0.157 3.810 3.960 0.012 0.000 0.239 494 G C -0.106 174.774 174.900 -0.033 0.000 0.982 494 G CA 0.043 45.122 45.100 -0.035 0.000 0.650 494 G HN 0.320 nan 8.290 nan 0.000 0.527 495 L N 2.354 123.555 121.223 -0.037 0.000 2.456 495 L HA 0.473 4.821 4.340 0.012 0.000 0.272 495 L C 1.768 178.613 176.870 -0.043 0.000 1.189 495 L CA 0.879 55.696 54.840 -0.039 0.000 0.846 495 L CB 0.542 42.577 42.059 -0.041 0.000 1.111 495 L HN 0.464 nan 8.230 nan 0.000 0.475 496 T N 0.027 114.553 114.554 -0.047 0.000 2.802 496 T HA 0.077 4.434 4.350 0.012 0.000 0.305 496 T C 1.414 176.077 174.700 -0.062 0.000 1.053 496 T CA -0.468 61.603 62.100 -0.047 0.000 1.058 496 T CB 0.409 69.248 68.868 -0.048 0.000 0.988 496 T HN 0.548 nan 8.240 nan 0.000 0.539 497 L N 0.399 121.594 121.223 -0.046 0.000 2.042 497 L HA -0.162 4.185 4.340 0.012 0.000 0.210 497 L C 3.089 179.891 176.870 -0.114 0.000 1.076 497 L CA 2.015 56.833 54.840 -0.037 0.000 0.749 497 L CB -0.554 41.509 42.059 0.006 0.000 0.893 497 L HN 0.956 nan 8.230 nan 0.000 0.432 498 Q N -0.528 119.174 119.800 -0.165 0.000 2.084 498 Q HA -0.282 4.066 4.340 0.012 0.000 0.202 498 Q C 2.121 177.789 176.000 -0.552 0.000 0.978 498 Q CA 1.796 57.342 55.803 -0.428 0.000 0.844 498 Q CB -0.029 28.593 28.738 -0.194 0.000 0.898 498 Q HN 0.569 nan 8.270 nan 0.000 0.426 499 Q N -0.200 119.446 119.800 -0.257 0.000 2.181 499 Q HA -0.228 4.120 4.340 0.012 0.000 0.205 499 Q C 2.118 178.025 176.000 -0.155 0.000 0.980 499 Q CA 1.624 57.322 55.803 -0.176 0.000 0.862 499 Q CB 0.027 28.708 28.738 -0.095 0.000 0.905 499 Q HN 0.508 nan 8.270 nan 0.000 0.429 500 Q N -0.359 119.356 119.800 -0.143 0.000 2.020 500 Q HA -0.201 4.146 4.340 0.012 0.000 0.202 500 Q C 2.176 178.161 176.000 -0.025 0.000 0.982 500 Q CA 1.664 57.429 55.803 -0.064 0.000 0.838 500 Q CB -0.316 28.405 28.738 -0.028 0.000 0.899 500 Q HN 0.712 nan 8.270 nan 0.000 0.423 501 H N -0.161 118.915 119.070 0.009 0.000 2.421 501 H HA -0.069 4.494 4.556 0.012 0.000 0.298 501 H C 1.627 176.961 175.328 0.010 0.000 1.087 501 H CA 1.112 57.166 56.048 0.010 0.000 1.330 501 H CB -0.014 29.754 29.762 0.009 0.000 1.388 501 H HN 0.318 nan 8.280 nan 0.000 0.526 502 Q N 0.703 120.479 119.800 -0.041 0.000 2.079 502 Q HA -0.086 4.261 4.340 0.012 0.000 0.200 502 Q C 2.621 178.642 176.000 0.035 0.000 0.974 502 Q CA 1.126 56.955 55.803 0.043 0.000 0.840 502 Q CB 0.006 28.716 28.738 -0.046 0.000 0.898 502 Q HN 0.437 nan 8.270 nan 0.000 0.430 503 R N 0.584 121.087 120.500 0.006 0.000 2.075 503 R HA -0.147 4.201 4.340 0.012 0.000 0.232 503 R C 2.271 178.593 176.300 0.038 0.000 1.126 503 R CA 0.792 56.904 56.100 0.020 0.000 0.963 503 R CB -0.241 30.064 30.300 0.007 0.000 0.858 503 R HN 0.201 nan 8.270 nan 0.000 0.435 504 L N 0.962 122.212 121.223 0.044 0.000 2.021 504 L HA -0.193 4.154 4.340 0.012 0.000 0.215 504 L C 2.278 179.180 176.870 0.054 0.000 1.074 504 L CA 2.391 57.263 54.840 0.052 0.000 0.760 504 L CB -0.754 41.344 42.059 0.065 0.000 0.889 504 L HN 0.273 nan 8.230 nan 0.000 0.433 505 A N -1.373 121.485 122.820 0.063 0.000 1.902 505 A HA -0.257 4.070 4.320 0.012 0.000 0.217 505 A C 2.167 179.770 177.584 0.031 0.000 1.181 505 A CA 1.793 53.860 52.037 0.050 0.000 0.623 505 A CB -0.605 18.433 19.000 0.063 0.000 0.818 505 A HN 0.668 nan 8.150 nan 0.000 0.443 506 Q N -0.294 119.527 119.800 0.034 0.000 2.050 506 Q HA -0.103 4.244 4.340 0.012 0.000 0.202 506 Q C 2.087 178.106 176.000 0.031 0.000 0.980 506 Q CA 1.600 57.415 55.803 0.021 0.000 0.840 506 Q CB -0.370 28.387 28.738 0.032 0.000 0.898 506 Q HN 0.675 nan 8.270 nan 0.000 0.424 507 L N 0.156 121.417 121.223 0.063 0.000 2.046 507 L HA -0.200 4.148 4.340 0.012 0.000 0.208 507 L C 2.266 179.181 176.870 0.074 0.000 1.077 507 L CA 0.992 55.894 54.840 0.103 0.000 0.747 507 L CB -0.434 41.677 42.059 0.086 0.000 0.896 507 L HN 0.281 nan 8.230 nan 0.000 0.432 508 L N -0.641 120.608 121.223 0.044 0.000 2.141 508 L HA -0.191 4.156 4.340 0.012 0.000 0.209 508 L C 2.457 179.329 176.870 0.003 0.000 1.094 508 L CA 0.869 55.730 54.840 0.034 0.000 0.763 508 L CB -0.371 41.710 42.059 0.037 0.000 0.908 508 L HN 0.292 nan 8.230 nan 0.000 0.437 509 L N -0.358 120.846 121.223 -0.032 0.000 2.141 509 L HA -0.184 4.163 4.340 0.012 0.000 0.209 509 L C 2.436 179.166 176.870 -0.233 0.000 1.094 509 L CA 1.075 55.853 54.840 -0.102 0.000 0.763 509 L CB -0.313 41.680 42.059 -0.110 0.000 0.908 509 L HN 0.233 nan 8.230 nan 0.000 0.437 510 I N -0.153 120.299 120.570 -0.197 0.000 2.361 510 I HA -0.310 3.868 4.170 0.012 0.000 0.251 510 I C 2.316 178.384 176.117 -0.082 0.000 1.133 510 I CA 1.156 62.312 61.300 -0.239 0.000 1.413 510 I CB -0.221 37.719 38.000 -0.100 0.000 1.073 510 I HN 0.262 nan 8.210 nan 0.000 0.424 511 L N -0.311 120.912 121.223 0.002 0.000 2.131 511 L HA -0.191 4.157 4.340 0.012 0.000 0.210 511 L C 2.594 179.500 176.870 0.059 0.000 1.092 511 L CA 1.025 55.895 54.840 0.050 0.000 0.759 511 L CB -0.632 41.463 42.059 0.060 0.000 0.903 511 L HN 0.192 nan 8.230 nan 0.000 0.435 512 S N -1.307 114.422 115.700 0.047 0.000 2.383 512 S HA -0.149 4.328 4.470 0.012 0.000 0.227 512 S C 1.851 176.584 174.600 0.221 0.000 1.026 512 S CA 0.875 59.142 58.200 0.110 0.000 0.981 512 S CB -0.230 63.031 63.200 0.102 0.000 0.818 512 S HN 0.473 nan 8.310 nan 0.000 0.472 513 H N 1.258 120.331 119.070 0.005 0.000 2.389 513 H HA 0.134 4.698 4.556 0.014 0.000 0.299 513 H C 1.987 177.334 175.328 0.031 0.000 1.081 513 H CA 0.743 56.794 56.048 0.005 0.000 1.345 513 H CB -0.560 29.173 29.762 -0.048 0.000 1.393 513 H HN 0.349 nan 8.280 nan 0.000 0.520 514 I N 0.249 120.900 120.570 0.136 0.000 2.226 514 I HA -0.268 3.910 4.170 0.012 0.000 0.245 514 I C 2.642 178.786 176.117 0.046 0.000 1.100 514 I CA 1.179 62.518 61.300 0.065 0.000 1.374 514 I CB -0.150 37.884 38.000 0.058 0.000 1.057 514 I HN 0.092 nan 8.210 nan 0.000 0.413 515 R N 0.644 121.184 120.500 0.066 0.000 2.096 515 R HA -0.276 4.071 4.340 0.012 0.000 0.240 515 R C 2.375 178.702 176.300 0.045 0.000 1.139 515 R CA 2.031 58.160 56.100 0.047 0.000 0.952 515 R CB -0.796 29.543 30.300 0.065 0.000 0.854 515 R HN 0.395 nan 8.270 nan 0.000 0.436 516 H N -0.358 118.710 119.070 -0.003 0.000 2.289 516 H HA -0.118 4.436 4.556 -0.005 0.000 0.296 516 H C 1.897 177.199 175.328 -0.044 0.000 1.091 516 H CA 2.770 58.803 56.048 -0.026 0.000 1.274 516 H CB -0.158 29.576 29.762 -0.048 0.000 1.364 516 H HN 0.205 nan 8.280 nan 0.000 0.490 517 M N -1.014 118.580 119.600 -0.011 0.000 2.117 517 M HA -0.199 4.288 4.480 0.012 0.000 0.262 517 M C 2.673 178.891 176.300 -0.136 0.000 1.065 517 M CA 1.745 56.996 55.300 -0.083 0.000 1.114 517 M CB -0.322 32.258 32.600 -0.033 0.000 1.361 517 M HN 0.325 nan 8.290 nan 0.000 0.408 518 S N 0.724 116.344 115.700 -0.134 0.000 2.359 518 S HA -0.157 4.320 4.470 0.012 0.000 0.224 518 S C 1.654 176.128 174.600 -0.209 0.000 1.035 518 S CA 1.612 59.689 58.200 -0.205 0.000 1.018 518 S CB -0.310 62.764 63.200 -0.211 0.000 0.876 518 S HN 0.443 nan 8.310 nan 0.000 0.448 519 N N 1.416 120.016 118.700 -0.166 0.000 2.120 519 N HA -0.037 4.710 4.740 0.012 0.000 0.188 519 N C 1.703 177.119 175.510 -0.157 0.000 1.024 519 N CA 1.045 54.009 53.050 -0.144 0.000 0.852 519 N CB -0.332 38.083 38.487 -0.120 0.000 1.003 519 N HN 0.396 nan 8.380 nan 0.000 0.424 520 K N 0.526 120.794 120.400 -0.220 0.000 2.097 520 K HA 0.006 4.333 4.320 0.012 0.000 0.206 520 K C 2.056 178.616 176.600 -0.067 0.000 1.049 520 K CA 0.919 57.108 56.287 -0.163 0.000 0.933 520 K CB -0.838 31.528 32.500 -0.225 0.000 0.717 520 K HN 0.252 nan 8.250 nan 0.000 0.442 521 G N 1.033 109.780 108.800 -0.089 0.000 2.418 521 G HA2 -0.259 3.708 3.960 0.012 0.000 0.217 521 G HA3 -0.259 3.708 3.960 0.012 0.000 0.217 521 G C 1.615 176.516 174.900 0.001 0.000 1.158 521 G CA 0.782 45.861 45.100 -0.034 0.000 0.771 521 G HN 0.166 nan 8.290 nan 0.000 0.545 522 M N 1.349 120.897 119.600 -0.088 0.000 2.159 522 M HA -0.011 4.477 4.480 0.012 0.000 0.263 522 M C 2.557 178.885 176.300 0.046 0.000 1.063 522 M CA 1.921 57.182 55.300 -0.063 0.000 1.110 522 M CB -0.357 32.125 32.600 -0.196 0.000 1.374 522 M HN 0.585 nan 8.290 nan 0.000 0.411 523 E N -2.019 118.203 120.200 0.036 0.000 2.106 523 E HA -0.279 4.079 4.350 0.012 0.000 0.192 523 E C 2.133 178.821 176.600 0.147 0.000 0.984 523 E CA 1.488 57.939 56.400 0.085 0.000 0.806 523 E CB -0.984 28.740 29.700 0.039 0.000 0.750 523 E HN 0.670 nan 8.360 nan 0.000 0.458 524 H N 0.754 119.849 119.070 0.042 0.000 2.357 524 H HA -0.097 4.464 4.556 0.008 0.000 0.301 524 H C 2.202 177.570 175.328 0.067 0.000 1.082 524 H CA 1.493 57.568 56.048 0.045 0.000 1.342 524 H CB 0.118 29.890 29.762 0.018 0.000 1.389 524 H HN 0.282 nan 8.280 nan 0.000 0.511 525 L N 0.666 121.921 121.223 0.054 0.000 2.083 525 L HA -0.205 4.142 4.340 0.012 0.000 0.209 525 L C 2.376 179.267 176.870 0.036 0.000 1.083 525 L CA 1.681 56.542 54.840 0.036 0.000 0.752 525 L CB -1.150 41.000 42.059 0.151 0.000 0.899 525 L HN 0.276 nan 8.230 nan 0.000 0.433 526 Y N -1.039 119.247 120.300 -0.023 0.000 2.181 526 Y HA -0.260 4.304 4.550 0.023 0.000 0.288 526 Y C 2.915 178.786 175.900 -0.049 0.000 1.146 526 Y CA 1.913 60.006 58.100 -0.012 0.000 1.164 526 Y CB -0.239 38.231 38.460 0.016 0.000 0.982 526 Y HN 0.306 nan 8.280 nan 0.000 0.515 527 S N -0.285 115.392 115.700 -0.038 0.000 2.359 527 S HA -0.212 4.265 4.470 0.012 0.000 0.224 527 S C 1.990 176.468 174.600 -0.204 0.000 1.035 527 S CA 1.696 59.818 58.200 -0.131 0.000 1.018 527 S CB -0.318 62.828 63.200 -0.089 0.000 0.876 527 S HN 0.464 nan 8.310 nan 0.000 0.448 528 M N 1.348 120.792 119.600 -0.261 0.000 2.149 528 M HA 0.046 4.534 4.480 0.012 0.000 0.261 528 M C 1.372 177.583 176.300 -0.148 0.000 1.064 528 M CA 1.201 56.376 55.300 -0.209 0.000 1.102 528 M CB -1.379 31.088 32.600 -0.223 0.000 1.369 528 M HN 0.238 nan 8.290 nan 0.000 0.408 532 N N 0.754 119.411 118.700 -0.072 0.000 2.727 532 N HA -0.168 4.579 4.740 0.012 0.000 0.249 532 N C 0.576 176.063 175.510 -0.039 0.000 1.048 532 N CA 0.843 53.862 53.050 -0.051 0.000 0.714 532 N CB -1.462 37.002 38.487 -0.038 0.000 0.959 532 N HN 0.047 nan 8.380 nan 0.000 0.544 533 V N -1.476 118.410 119.914 -0.047 0.000 2.346 533 V HA -0.021 4.106 4.120 0.012 0.000 0.244 533 V C 1.144 177.228 176.094 -0.017 0.000 1.037 533 V CA 1.707 63.989 62.300 -0.031 0.000 1.029 533 V CB -0.032 31.766 31.823 -0.042 0.000 0.663 533 V HN 0.414 nan 8.190 nan 0.000 0.454 534 V N -2.682 117.219 119.914 -0.022 0.000 2.971 534 V HA 0.663 4.790 4.120 0.012 0.000 0.309 534 V C -3.023 173.064 176.094 -0.012 0.000 1.130 534 V CA -2.177 60.119 62.300 -0.007 0.000 0.964 534 V CB 1.847 33.674 31.823 0.006 0.000 1.029 534 V HN 0.161 nan 8.190 nan 0.000 0.427 535 P HA 0.490 nan 4.420 nan 0.000 0.281 535 P C -1.189 176.110 177.300 -0.001 0.000 1.252 535 P CA -0.195 62.902 63.100 -0.005 0.000 0.778 535 P CB 1.484 33.183 31.700 -0.001 0.000 0.895 536 L N 2.490 123.711 121.223 -0.004 0.000 2.343 536 L HA 0.304 4.651 4.340 0.012 0.000 0.275 536 L C 1.167 178.034 176.870 -0.006 0.000 1.056 536 L CA -0.111 54.729 54.840 -0.001 0.000 0.804 536 L CB 1.025 43.086 42.059 0.003 0.000 1.203 536 L HN 0.503 nan 8.230 nan 0.000 0.440 537 S N 0.455 116.148 115.700 -0.012 0.000 2.580 537 S HA 0.053 4.531 4.470 0.012 0.000 0.266 537 S C 0.670 175.256 174.600 -0.023 0.000 1.354 537 S CA -0.455 57.735 58.200 -0.017 0.000 1.008 537 S CB 0.471 63.657 63.200 -0.023 0.000 0.898 537 S HN 0.593 nan 8.310 nan 0.000 0.555 538 D N 0.325 120.714 120.400 -0.018 0.000 2.149 538 D HA -0.085 4.562 4.640 0.012 0.000 0.198 538 D C 1.716 177.997 176.300 -0.032 0.000 0.990 538 D CA 0.913 54.903 54.000 -0.016 0.000 0.839 538 D CB -0.451 40.344 40.800 -0.009 0.000 0.948 538 D HN 0.467 nan 8.370 nan 0.000 0.460 539 L N 0.294 121.486 121.223 -0.051 0.000 1.989 539 L HA -0.143 4.204 4.340 0.012 0.000 0.211 539 L C 2.050 178.832 176.870 -0.148 0.000 1.071 539 L CA 1.407 56.194 54.840 -0.089 0.000 0.749 539 L CB -0.688 41.313 42.059 -0.097 0.000 0.890 539 L HN 0.002 nan 8.230 nan 0.000 0.431 540 L N -1.095 120.036 121.223 -0.154 0.000 2.083 540 L HA -0.171 4.176 4.340 0.012 0.000 0.209 540 L C 2.290 179.112 176.870 -0.081 0.000 1.083 540 L CA 1.405 56.130 54.840 -0.193 0.000 0.752 540 L CB -0.861 41.124 42.059 -0.123 0.000 0.899 540 L HN 0.245 nan 8.230 nan 0.000 0.433 541 L N -0.608 120.596 121.223 -0.031 0.000 2.042 541 L HA -0.212 4.135 4.340 0.012 0.000 0.210 541 L C 2.510 179.399 176.870 0.033 0.000 1.076 541 L CA 1.613 56.464 54.840 0.017 0.000 0.749 541 L CB -1.046 41.022 42.059 0.014 0.000 0.893 541 L HN 0.398 nan 8.230 nan 0.000 0.432 542 E N -1.693 118.508 120.200 0.000 0.000 2.107 542 E HA -0.161 4.197 4.350 0.012 0.000 0.191 542 E C 2.204 178.822 176.600 0.031 0.000 0.982 542 E CA 0.684 57.095 56.400 0.019 0.000 0.809 542 E CB -0.039 29.663 29.700 0.004 0.000 0.756 542 E HN 0.315 nan 8.360 nan 0.000 0.459 543 M N 0.371 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