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 2w80_1_G DATA FIRST_RESID 321 DATA SEQUENCE TLKPcDYPDI KHGGLYHENM RRPYFPVAVG KYYSYYcDEH FETPSGSYWD DATA SEQUENCE HIHcTQDGWS PAVPcLRKcY FPYLENGYNQ NHGRKFVQGK SIDVAcHPGY DATA SEQUENCE ALPKAQTTVT cMENGWSPTP RcI 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 321 T HA 0.000 nan 4.350 nan 0.000 0.228 321 T C 0.000 174.703 174.700 0.005 0.000 1.109 321 T CA 0.000 62.102 62.100 0.004 0.000 1.349 321 T CB 0.000 68.872 68.868 0.007 0.000 0.612 322 L N 2.286 123.511 121.223 0.002 0.000 2.362 322 L HA 0.628 4.968 4.340 -0.000 0.000 0.275 322 L C 0.004 176.875 176.870 0.002 0.000 0.998 322 L CA -0.496 54.344 54.840 0.001 0.000 0.820 322 L CB 1.803 43.859 42.059 -0.006 0.000 1.270 322 L HN 0.560 nan 8.230 nan 0.000 0.415 323 K N 3.919 124.326 120.400 0.011 0.000 2.679 323 K HA 0.316 4.636 4.320 -0.000 0.000 0.188 323 K C -1.889 174.725 176.600 0.024 0.000 1.055 323 K CA -1.235 55.065 56.287 0.022 0.000 1.006 323 K CB 1.451 33.979 32.500 0.047 0.000 1.317 323 K HN 0.330 nan 8.250 nan 0.000 0.584 324 P HA -0.038 nan 4.420 nan 0.000 0.225 324 P C -0.032 177.251 177.300 -0.028 0.000 1.156 324 P CA 0.243 63.328 63.100 -0.025 0.000 0.787 324 P CB 0.128 31.792 31.700 -0.060 0.000 0.802 325 c N 1.906 120.474 118.600 -0.053 0.000 2.307 325 c HA 0.416 4.985 4.570 -0.000 0.000 0.340 325 c C 0.567 174.842 174.090 0.309 0.000 1.275 325 c CA -0.506 55.799 56.329 -0.040 0.000 1.811 325 c CB -0.208 41.967 42.510 -0.559 0.000 2.372 325 c HN 0.190 nan 8.230 nan 0.000 0.531 326 D N -0.236 120.371 120.400 0.344 0.000 2.466 326 D HA 0.178 4.818 4.640 -0.000 0.000 0.262 326 D C -0.273 176.113 176.300 0.145 0.000 1.177 326 D CA -0.408 53.774 54.000 0.304 0.000 1.035 326 D CB 0.262 41.167 40.800 0.175 0.000 1.105 326 D HN 0.600 nan 8.370 nan 0.000 0.551 327 Y N 2.032 122.084 120.300 -0.414 0.000 2.802 327 Y HA 0.074 4.624 4.550 -0.000 0.000 0.333 327 Y C -1.781 173.780 175.900 -0.565 0.000 1.244 327 Y CA -1.070 56.449 58.100 -0.969 0.000 1.558 327 Y CB 0.145 38.186 38.460 -0.698 0.000 1.233 327 Y HN 0.029 nan 8.280 nan 0.000 0.547 328 P HA 0.026 nan 4.420 nan 0.000 0.276 328 P C -1.225 175.645 177.300 -0.717 0.000 1.243 328 P CA -0.138 62.300 63.100 -1.104 0.000 0.768 328 P CB 0.947 31.485 31.700 -1.937 0.000 0.856 329 D N 3.696 123.867 120.400 -0.381 0.000 2.428 329 D HA 0.272 4.912 4.640 -0.000 0.000 0.221 329 D C -0.389 175.740 176.300 -0.285 0.000 1.123 329 D CA -0.450 53.409 54.000 -0.235 0.000 0.869 329 D CB -0.251 40.474 40.800 -0.126 0.000 1.032 329 D HN 0.210 nan 8.370 nan 0.000 0.506 330 I N 4.144 124.517 120.570 -0.328 0.000 2.315 330 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 330 I C 0.394 176.336 176.117 -0.291 0.000 1.006 330 I CA -0.953 60.147 61.300 -0.335 0.000 1.265 330 I CB 1.065 38.818 38.000 -0.411 0.000 1.387 330 I HN 0.111 nan 8.210 nan 0.000 0.475 331 K N 6.150 126.384 120.400 -0.277 0.000 2.312 331 K HA 0.190 4.510 4.320 -0.000 0.000 0.287 331 K C 0.164 176.502 176.600 -0.437 0.000 1.062 331 K CA -0.151 55.892 56.287 -0.406 0.000 0.934 331 K CB 0.272 32.547 32.500 -0.375 0.000 1.027 331 K HN 0.632 nan 8.250 nan 0.000 0.478 332 H N -0.564 118.288 119.070 -0.363 0.000 2.999 332 H HA -0.153 4.403 4.556 -0.000 0.000 0.262 332 H C 0.616 175.697 175.328 -0.411 0.000 1.240 332 H CA 1.069 56.757 56.048 -0.599 0.000 1.115 332 H CB -1.468 27.516 29.762 -1.298 0.000 1.274 332 H HN 0.895 nan 8.280 nan 0.000 0.358 333 G N -1.792 106.848 108.800 -0.267 0.000 2.500 333 G HA2 0.647 4.607 3.960 -0.000 0.000 0.299 333 G HA3 0.647 4.607 3.960 -0.000 0.000 0.299 333 G C -0.373 174.184 174.900 -0.571 0.000 1.242 333 G CA 0.195 45.055 45.100 -0.399 0.000 0.859 333 G HN 0.814 nan 8.290 nan 0.000 0.481 334 G N -1.513 106.729 108.800 -0.930 0.000 2.451 334 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 334 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 334 G C -1.490 173.057 174.900 -0.588 0.000 1.427 334 G CA -0.839 43.855 45.100 -0.677 0.000 0.792 334 G HN 0.663 nan 8.290 nan 0.000 0.498 335 L N 0.342 121.422 121.223 -0.239 0.000 2.375 335 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 335 L C -0.099 176.796 176.870 0.041 0.000 1.107 335 L CA -0.831 53.957 54.840 -0.088 0.000 0.806 335 L CB 0.916 42.917 42.059 -0.097 0.000 1.146 335 L HN 0.531 nan 8.230 nan 0.000 0.447 336 Y N 1.503 121.865 120.300 0.103 0.000 2.379 336 Y HA 0.075 4.625 4.550 -0.000 0.000 0.337 336 Y C 0.732 176.535 175.900 -0.163 0.000 1.238 336 Y CA -0.178 57.824 58.100 -0.164 0.000 1.405 336 Y CB 0.140 38.267 38.460 -0.556 0.000 1.310 336 Y HN 0.501 nan 8.280 nan 0.000 0.569 337 H N 0.413 119.675 119.070 0.320 0.000 2.692 337 H HA -0.226 4.330 4.556 -0.000 0.000 0.316 337 H C 1.421 176.871 175.328 0.204 0.000 1.176 337 H CA 0.860 57.035 56.048 0.211 0.000 1.142 337 H CB -1.507 28.364 29.762 0.183 0.000 1.475 337 H HN 0.912 nan 8.280 nan 0.000 0.423 338 E N 1.308 121.669 120.200 0.269 0.000 2.070 338 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 338 E C 1.929 178.653 176.600 0.207 0.000 1.004 338 E CA 1.763 58.312 56.400 0.248 0.000 0.805 338 E CB 0.144 29.950 29.700 0.177 0.000 0.744 338 E HN 0.661 nan 8.360 nan 0.000 0.451 339 N N 0.532 119.329 118.700 0.163 0.000 2.149 339 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 339 N C 1.736 177.347 175.510 0.168 0.000 1.019 339 N CA 1.802 54.928 53.050 0.126 0.000 0.857 339 N CB -0.600 37.946 38.487 0.099 0.000 0.997 339 N HN 0.297 nan 8.380 nan 0.000 0.426 340 M N -0.813 118.904 119.600 0.196 0.000 2.388 340 M HA 0.146 4.626 4.480 -0.000 0.000 0.265 340 M C 1.987 178.434 176.300 0.245 0.000 1.088 340 M CA 0.856 56.271 55.300 0.192 0.000 1.134 340 M CB 0.173 32.843 32.600 0.116 0.000 1.384 340 M HN 0.088 nan 8.290 nan 0.000 0.447 341 R N -0.785 119.880 120.500 0.274 0.000 2.128 341 R HA 0.098 4.438 4.340 -0.000 0.000 0.211 341 R C 2.169 178.765 176.300 0.494 0.000 1.067 341 R CA 0.471 56.740 56.100 0.282 0.000 1.010 341 R CB -0.121 30.310 30.300 0.219 0.000 0.922 341 R HN 0.191 nan 8.270 nan 0.000 0.457 342 R N 1.135 121.920 120.500 0.475 0.000 2.113 342 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 342 R C -0.870 175.652 176.300 0.370 0.000 1.142 342 R CA 1.803 58.153 56.100 0.416 0.000 0.953 342 R CB -0.940 29.372 30.300 0.020 0.000 0.860 342 R HN 0.111 nan 8.270 nan 0.000 0.438 343 P HA -0.086 nan 4.420 nan 0.000 0.239 343 P C -0.247 176.904 177.300 -0.249 0.000 1.184 343 P CA 1.138 64.206 63.100 -0.053 0.000 0.760 343 P CB 0.042 31.618 31.700 -0.206 0.000 0.884 344 Y N -3.157 117.180 120.300 0.062 0.000 2.467 344 Y HA 0.279 4.829 4.550 -0.000 0.000 0.250 344 Y C 0.792 176.609 175.900 -0.139 0.000 1.155 344 Y CA -0.643 57.423 58.100 -0.058 0.000 1.249 344 Y CB -0.407 37.977 38.460 -0.127 0.000 1.146 344 Y HN -0.187 nan 8.280 nan 0.000 0.524 345 F N 2.667 122.727 119.950 0.184 0.000 2.370 345 F HA 0.382 4.909 4.527 -0.000 0.000 0.324 345 F C -1.470 174.396 175.800 0.111 0.000 1.116 345 F CA -2.443 55.659 58.000 0.170 0.000 1.123 345 F CB 0.039 39.166 39.000 0.212 0.000 1.238 345 F HN -0.116 nan 8.300 nan 0.000 0.536 346 P HA 0.270 nan 4.420 nan 0.000 0.274 346 P C -0.993 176.443 177.300 0.226 0.000 1.256 346 P CA -0.174 63.136 63.100 0.349 0.000 0.795 346 P CB 1.430 33.256 31.700 0.209 0.000 1.038 347 V N -0.136 119.933 119.914 0.259 0.000 2.960 347 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 347 V C 0.252 176.380 176.094 0.057 0.000 1.087 347 V CA -0.888 61.490 62.300 0.131 0.000 0.982 347 V CB 1.849 33.799 31.823 0.212 0.000 1.039 347 V HN 0.881 nan 8.190 nan 0.000 0.437 348 A N 2.032 124.866 122.820 0.023 0.000 2.271 348 A HA 0.687 5.007 4.320 -0.000 0.000 0.288 348 A C -0.237 177.322 177.584 -0.041 0.000 1.094 348 A CA -0.418 51.613 52.037 -0.010 0.000 0.828 348 A CB 0.800 19.797 19.000 -0.004 0.000 1.091 348 A HN 0.690 nan 8.150 nan 0.000 0.493 349 V N 1.286 121.171 119.914 -0.049 0.000 2.557 349 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 349 V C 1.509 177.594 176.094 -0.015 0.000 1.026 349 V CA 2.134 64.402 62.300 -0.052 0.000 1.137 349 V CB 0.072 31.869 31.823 -0.043 0.000 0.917 349 V HN 1.834 nan 8.190 nan 0.000 0.484 350 G N 4.242 113.051 108.800 0.014 0.000 2.352 350 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.204 350 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.204 350 G C 0.306 175.273 174.900 0.112 0.000 1.004 350 G CA -0.450 44.694 45.100 0.073 0.000 0.648 350 G HN 0.514 nan 8.290 nan 0.000 0.491 351 K N 0.824 121.234 120.400 0.017 0.000 2.355 351 K HA 0.541 4.861 4.320 -0.000 0.000 0.270 351 K C -0.089 176.492 176.600 -0.031 0.000 1.003 351 K CA 0.115 56.331 56.287 -0.119 0.000 0.957 351 K CB 0.560 33.033 32.500 -0.046 0.000 0.939 351 K HN 0.787 nan 8.250 nan 0.000 0.482 352 Y N -0.830 119.265 120.300 -0.343 0.000 2.597 352 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 352 Y C -1.456 174.053 175.900 -0.651 0.000 1.097 352 Y CA -1.452 56.443 58.100 -0.341 0.000 1.037 352 Y CB 1.006 39.095 38.460 -0.619 0.000 1.305 352 Y HN 0.430 nan 8.280 nan 0.000 0.463 353 Y N 0.390 120.906 120.300 0.360 0.000 2.504 353 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 353 Y C -0.261 175.918 175.900 0.465 0.000 1.023 353 Y CA -1.264 57.047 58.100 0.351 0.000 1.020 353 Y CB 2.505 41.102 38.460 0.228 0.000 1.282 353 Y HN 0.780 nan 8.280 nan 0.000 0.454 354 S N 2.286 118.387 115.700 0.668 0.000 2.533 354 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 354 S C -0.898 173.985 174.600 0.473 0.000 1.304 354 S CA -0.358 58.135 58.200 0.488 0.000 1.063 354 S CB -0.194 63.257 63.200 0.418 0.000 0.881 354 S HN 0.655 nan 8.310 nan 0.000 0.493 355 Y N 0.603 121.011 120.300 0.179 0.000 2.634 355 Y HA 0.797 5.347 4.550 -0.000 0.000 0.340 355 Y C -0.876 175.011 175.900 -0.022 0.000 1.058 355 Y CA -1.937 56.127 58.100 -0.060 0.000 1.081 355 Y CB 0.891 39.245 38.460 -0.176 0.000 1.295 355 Y HN 0.781 nan 8.280 nan 0.000 0.487 356 Y N -0.989 119.112 120.300 -0.332 0.000 2.602 356 Y HA 0.843 5.393 4.550 -0.000 0.000 0.342 356 Y C -1.255 174.675 175.900 0.051 0.000 1.029 356 Y CA -1.994 55.973 58.100 -0.221 0.000 1.080 356 Y CB 1.129 39.433 38.460 -0.261 0.000 1.284 356 Y HN 0.861 nan 8.280 nan 0.000 0.485 357 c N 2.103 120.878 118.600 0.292 0.000 2.454 357 c HA 0.412 4.982 4.570 -0.000 0.000 0.336 357 c C -0.219 174.103 174.090 0.385 0.000 1.189 357 c CA -0.608 55.874 56.329 0.255 0.000 1.877 357 c CB 0.999 43.701 42.510 0.320 0.000 2.348 357 c HN 0.803 nan 8.230 nan 0.000 0.508 358 D N 1.003 121.543 120.400 0.233 0.000 2.369 358 D HA 0.107 4.747 4.640 -0.000 0.000 0.241 358 D C 0.300 176.779 176.300 0.299 0.000 1.271 358 D CA 0.061 54.208 54.000 0.244 0.000 0.942 358 D CB 0.340 41.214 40.800 0.124 0.000 1.129 358 D HN 0.734 nan 8.370 nan 0.000 0.476 359 E N -0.148 120.144 120.200 0.152 0.000 2.452 359 E HA -0.104 4.246 4.350 -0.000 0.000 0.261 359 E C -0.492 176.166 176.600 0.097 0.000 0.987 359 E CA 0.151 56.538 56.400 -0.023 0.000 0.926 359 E CB 0.097 29.650 29.700 -0.245 0.000 0.934 359 E HN 0.599 nan 8.360 nan 0.000 0.452 360 H N 0.508 119.677 119.070 0.166 0.000 3.829 360 H HA -0.149 4.407 4.556 -0.000 0.000 0.153 360 H C -0.959 174.203 175.328 -0.276 0.000 0.816 360 H CA 0.824 56.856 56.048 -0.026 0.000 1.249 360 H CB -1.487 28.194 29.762 -0.134 0.000 0.854 360 H HN 0.444 nan 8.280 nan 0.000 0.467 361 F N 0.930 120.961 119.950 0.134 0.000 2.546 361 F HA 0.552 5.079 4.527 -0.000 0.000 0.320 361 F C 0.249 176.124 175.800 0.124 0.000 1.076 361 F CA -0.646 57.411 58.000 0.094 0.000 0.928 361 F CB 1.869 40.920 39.000 0.084 0.000 1.189 361 F HN -0.022 nan 8.300 nan 0.000 0.465 362 E N -0.090 120.260 120.200 0.249 0.000 2.392 362 E HA 0.403 4.753 4.350 -0.000 0.000 0.269 362 E C -0.989 175.701 176.600 0.151 0.000 0.924 362 E CA -1.082 55.425 56.400 0.178 0.000 0.784 362 E CB 2.419 32.173 29.700 0.090 0.000 1.292 362 E HN 0.629 nan 8.360 nan 0.000 0.447 363 T N -2.166 112.436 114.554 0.079 0.000 2.874 363 T HA 0.223 4.573 4.350 -0.000 0.000 0.281 363 T C -2.004 172.719 174.700 0.039 0.000 0.994 363 T CA -1.771 60.374 62.100 0.075 0.000 1.015 363 T CB 1.049 69.885 68.868 -0.054 0.000 1.028 363 T HN 0.075 nan 8.240 nan 0.000 0.523 364 P HA -0.057 nan 4.420 nan 0.000 0.226 364 P C 1.358 178.652 177.300 -0.009 0.000 1.146 364 P CA 0.906 64.025 63.100 0.032 0.000 0.773 364 P CB -0.112 31.619 31.700 0.052 0.000 0.772 365 S N -2.436 113.236 115.700 -0.047 0.000 2.575 365 S HA 0.282 4.752 4.470 -0.000 0.000 0.215 365 S C 1.702 176.242 174.600 -0.100 0.000 0.966 365 S CA 0.597 58.742 58.200 -0.092 0.000 0.911 365 S CB -0.797 62.303 63.200 -0.166 0.000 0.780 365 S HN 0.261 nan 8.310 nan 0.000 0.514 366 G N 0.523 109.280 108.800 -0.073 0.000 2.241 366 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 366 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 366 G C 0.306 175.175 174.900 -0.051 0.000 0.998 366 G CA 0.162 45.229 45.100 -0.054 0.000 0.621 366 G HN 0.668 nan 8.290 nan 0.000 0.519 367 S N -0.670 114.952 115.700 -0.130 0.000 2.655 367 S HA 0.523 4.993 4.470 -0.000 0.000 0.265 367 S C 0.740 175.304 174.600 -0.059 0.000 1.240 367 S CA 0.280 58.388 58.200 -0.153 0.000 0.986 367 S CB 0.725 63.623 63.200 -0.503 0.000 0.985 367 S HN 0.912 nan 8.310 nan 0.000 0.562 368 Y N -0.464 119.854 120.300 0.030 0.000 2.457 368 Y HA 0.400 4.950 4.550 -0.000 0.000 0.263 368 Y C 0.060 176.052 175.900 0.153 0.000 1.164 368 Y CA -0.845 57.329 58.100 0.123 0.000 1.274 368 Y CB 0.151 38.727 38.460 0.193 0.000 1.097 368 Y HN 0.626 nan 8.280 nan 0.000 0.523 369 W N 0.527 121.460 121.300 -0.613 0.000 3.107 369 W HA 0.713 5.373 4.660 0.000 0.000 0.331 369 W C -1.771 174.397 176.519 -0.586 0.000 1.204 369 W CA -0.914 56.041 57.345 -0.650 0.000 1.184 369 W CB 1.671 30.767 29.460 -0.606 0.000 1.421 369 W HN -0.050 nan 8.180 nan 0.000 0.544 370 D N -0.401 119.533 120.400 -0.778 0.000 3.948 370 D HA 0.341 4.981 4.640 -0.000 0.000 0.338 370 D C -1.607 174.400 176.300 -0.489 0.000 1.541 370 D CA -0.273 53.301 54.000 -0.709 0.000 0.973 370 D CB 0.969 41.529 40.800 -0.400 0.000 1.449 370 D HN 0.558 nan 8.370 nan 0.000 0.624 371 H N -0.359 118.842 119.070 0.218 0.000 2.679 371 H HA 0.600 5.156 4.556 -0.000 0.000 0.360 371 H C -0.481 175.073 175.328 0.377 0.000 1.105 371 H CA -0.794 55.458 56.048 0.341 0.000 1.196 371 H CB 2.148 31.970 29.762 0.101 0.000 1.636 371 H HN 0.283 nan 8.280 nan 0.000 0.531 372 I N 0.534 121.338 120.570 0.391 0.000 2.460 372 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 372 I C -0.856 175.464 176.117 0.339 0.000 0.989 372 I CA -0.578 60.875 61.300 0.255 0.000 1.173 372 I CB 1.563 39.525 38.000 -0.064 0.000 1.338 372 I HN 0.546 nan 8.210 nan 0.000 0.456 373 H N 5.145 124.516 119.070 0.502 0.000 2.495 373 H HA 0.245 4.801 4.556 -0.000 0.000 0.348 373 H C -0.897 174.580 175.328 0.247 0.000 1.113 373 H CA -0.575 55.723 56.048 0.417 0.000 1.195 373 H CB 2.290 32.186 29.762 0.223 0.000 1.521 373 H HN 0.814 nan 8.280 nan 0.000 0.509 374 c N 4.867 123.479 118.600 0.019 0.000 2.442 374 c HA 0.321 4.891 4.570 -0.000 0.000 0.362 374 c C 0.861 174.835 174.090 -0.193 0.000 1.242 374 c CA -0.143 55.873 56.329 -0.521 0.000 1.741 374 c CB -1.845 40.258 42.510 -0.678 0.000 2.378 374 c HN 0.859 nan 8.230 nan 0.000 0.549 375 T N 2.890 117.337 114.554 -0.180 0.000 2.940 375 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 375 T C 0.796 175.431 174.700 -0.108 0.000 1.045 375 T CA -0.591 61.457 62.100 -0.087 0.000 1.018 375 T CB 1.304 70.155 68.868 -0.028 0.000 1.151 375 T HN 0.684 nan 8.240 nan 0.000 0.529 376 Q N -0.060 119.701 119.800 -0.066 0.000 2.181 376 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 376 Q C 0.566 176.533 176.000 -0.055 0.000 0.980 376 Q CA 1.372 57.140 55.803 -0.057 0.000 0.862 376 Q CB -0.051 28.666 28.738 -0.035 0.000 0.905 376 Q HN 0.609 nan 8.270 nan 0.000 0.429 377 D N -0.285 120.089 120.400 -0.045 0.000 2.460 377 D HA 0.216 4.856 4.640 -0.000 0.000 0.229 377 D C 0.516 176.798 176.300 -0.030 0.000 1.170 377 D CA 0.621 54.605 54.000 -0.028 0.000 0.827 377 D CB 0.456 41.249 40.800 -0.011 0.000 0.973 377 D HN 0.293 nan 8.370 nan 0.000 0.496 378 G N 0.427 109.178 108.800 -0.081 0.000 2.627 378 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.214 378 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.214 378 G C -0.948 173.882 174.900 -0.117 0.000 1.331 378 G CA -0.955 44.077 45.100 -0.113 0.000 0.891 378 G HN 0.206 nan 8.290 nan 0.000 0.539 379 W N 0.714 122.027 121.300 0.021 0.000 2.216 379 W HA 0.538 5.198 4.660 0.000 0.000 0.326 379 W C 0.882 177.412 176.519 0.019 0.000 1.319 379 W CA 0.818 58.176 57.345 0.022 0.000 1.213 379 W CB 1.389 30.829 29.460 -0.034 0.000 1.171 379 W HN 0.693 nan 8.180 nan 0.000 0.557 380 S N 5.085 120.978 115.700 0.322 0.000 2.532 380 S HA 0.522 4.992 4.470 -0.000 0.000 0.299 380 S C -2.413 172.333 174.600 0.243 0.000 1.105 380 S CA -1.947 56.380 58.200 0.210 0.000 1.018 380 S CB 1.089 64.376 63.200 0.145 0.000 1.021 380 S HN 0.163 nan 8.310 nan 0.000 0.483 381 P HA 0.192 nan 4.420 nan 0.000 0.269 381 P C 0.331 177.670 177.300 0.065 0.000 1.209 381 P CA -0.166 62.991 63.100 0.094 0.000 0.776 381 P CB 0.715 32.467 31.700 0.086 0.000 0.876 382 A N 2.802 125.660 122.820 0.062 0.000 2.066 382 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 382 A C 1.000 178.598 177.584 0.024 0.000 1.157 382 A CA 1.126 53.194 52.037 0.052 0.000 0.670 382 A CB -0.416 18.614 19.000 0.049 0.000 0.804 382 A HN 0.413 nan 8.150 nan 0.000 0.453 383 V N 1.688 121.619 119.914 0.029 0.000 2.266 383 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 383 V C -1.690 174.429 176.094 0.041 0.000 1.036 383 V CA -0.790 61.531 62.300 0.035 0.000 0.828 383 V CB 1.226 33.083 31.823 0.057 0.000 1.081 383 V HN 0.331 nan 8.190 nan 0.000 0.449 384 P HA 0.025 nan 4.420 nan 0.000 0.222 384 P C 0.321 177.741 177.300 0.200 0.000 1.153 384 P CA 0.504 63.582 63.100 -0.036 0.000 0.798 384 P CB 0.546 31.969 31.700 -0.462 0.000 0.796 385 c N 0.373 119.072 118.600 0.166 0.000 2.482 385 c HA 0.629 5.199 4.570 -0.000 0.000 0.317 385 c C -0.262 174.014 174.090 0.310 0.000 1.197 385 c CA -0.649 55.835 56.329 0.259 0.000 1.432 385 c CB 0.999 43.636 42.510 0.212 0.000 2.062 385 c HN 0.065 nan 8.230 nan 0.000 0.471 386 L N 2.502 123.922 121.223 0.329 0.000 2.386 386 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 386 L C -0.011 176.906 176.870 0.078 0.000 0.993 386 L CA -0.660 54.319 54.840 0.233 0.000 0.819 386 L CB 1.300 43.420 42.059 0.102 0.000 1.294 386 L HN 0.564 nan 8.230 nan 0.000 0.414 387 R N 2.278 122.662 120.500 -0.194 0.000 2.623 387 R HA 0.216 4.556 4.340 -0.000 0.000 0.271 387 R C -0.984 175.076 176.300 -0.400 0.000 1.043 387 R CA 0.290 55.957 56.100 -0.722 0.000 1.083 387 R CB 0.351 30.266 30.300 -0.641 0.000 0.974 387 R HN 0.264 nan 8.270 nan 0.000 0.436 388 K N 3.336 123.490 120.400 -0.410 0.000 2.376 388 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 388 K C -1.413 175.015 176.600 -0.286 0.000 0.939 388 K CA -0.422 55.698 56.287 -0.277 0.000 0.809 388 K CB 1.323 33.706 32.500 -0.195 0.000 1.121 388 K HN 0.645 nan 8.250 nan 0.000 0.425 389 c N 3.567 121.959 118.600 -0.347 0.000 2.417 389 c HA 0.532 5.102 4.570 -0.000 0.000 0.324 389 c C -0.796 173.279 174.090 -0.024 0.000 1.240 389 c CA -1.123 54.973 56.329 -0.389 0.000 1.632 389 c CB -0.188 41.571 42.510 -1.252 0.000 2.241 389 c HN 0.633 nan 8.230 nan 0.000 0.499 390 Y N 0.988 121.349 120.300 0.101 0.000 2.326 390 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 390 Y C 0.092 176.379 175.900 0.644 0.000 1.023 390 Y CA -0.941 57.335 58.100 0.294 0.000 1.143 390 Y CB 0.382 38.948 38.460 0.176 0.000 1.183 390 Y HN 0.650 nan 8.280 nan 0.000 0.485 391 F N 7.203 127.567 119.950 0.690 0.000 2.472 391 F HA 0.319 4.846 4.527 -0.000 0.000 0.364 391 F C -2.012 174.022 175.800 0.391 0.000 1.090 391 F CA -2.256 56.076 58.000 0.553 0.000 1.188 391 F CB 0.535 39.842 39.000 0.512 0.000 1.105 391 F HN 0.321 nan 8.300 nan 0.000 0.536 392 P HA 0.010 nan 4.420 nan 0.000 0.276 392 P C -1.184 176.168 177.300 0.086 0.000 1.244 392 P CA -0.223 62.923 63.100 0.077 0.000 0.801 392 P CB 0.544 32.172 31.700 -0.120 0.000 1.006 393 Y N 1.561 121.790 120.300 -0.118 0.000 2.610 393 Y HA 0.101 4.651 4.550 -0.000 0.000 0.332 393 Y C -0.116 175.637 175.900 -0.244 0.000 1.201 393 Y CA 0.394 58.212 58.100 -0.469 0.000 1.465 393 Y CB -0.037 38.043 38.460 -0.634 0.000 1.283 393 Y HN 0.142 nan 8.280 nan 0.000 0.563 394 L N 7.502 128.180 121.223 -0.908 0.000 2.262 394 L HA 0.192 4.532 4.340 -0.000 0.000 0.288 394 L C 1.263 177.613 176.870 -0.866 0.000 1.035 394 L CA -0.256 54.177 54.840 -0.678 0.000 0.820 394 L CB 1.358 43.151 42.059 -0.443 0.000 1.204 394 L HN 0.814 nan 8.230 nan 0.000 0.424 395 E N 3.188 123.111 120.200 -0.461 0.000 2.033 395 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 395 E C 0.352 176.752 176.600 -0.333 0.000 1.011 395 E CA 1.762 58.016 56.400 -0.244 0.000 0.815 395 E CB 0.211 29.830 29.700 -0.135 0.000 0.755 395 E HN 0.665 nan 8.360 nan 0.000 0.451 396 N N -0.346 118.075 118.700 -0.464 0.000 2.699 396 N HA 0.300 5.040 4.740 -0.000 0.000 0.317 396 N C -0.909 174.088 175.510 -0.854 0.000 1.661 396 N CA -0.194 52.495 53.050 -0.602 0.000 0.979 396 N CB 1.689 39.541 38.487 -1.060 0.000 1.329 396 N HN 0.149 nan 8.380 nan 0.000 0.497 397 G N -0.373 107.798 108.800 -1.048 0.000 2.695 397 G HA2 0.343 4.303 3.960 -0.000 0.000 0.290 397 G HA3 0.343 4.303 3.960 -0.000 0.000 0.290 397 G C -1.603 172.712 174.900 -0.974 0.000 1.410 397 G CA -0.485 44.002 45.100 -1.022 0.000 0.844 397 G HN 0.057 nan 8.290 nan 0.000 0.478 398 Y N 0.818 120.870 120.300 -0.413 0.000 2.377 398 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 398 Y C 1.273 177.086 175.900 -0.145 0.000 1.108 398 Y CA -0.527 57.466 58.100 -0.178 0.000 1.308 398 Y CB 1.038 39.460 38.460 -0.064 0.000 1.216 398 Y HN 0.332 nan 8.280 nan 0.000 0.518 399 N N 3.543 122.289 118.700 0.077 0.000 2.546 399 N HA 0.021 4.761 4.740 -0.000 0.000 0.286 399 N C 0.482 176.071 175.510 0.132 0.000 1.259 399 N CA 0.058 53.146 53.050 0.063 0.000 0.939 399 N CB 0.553 39.060 38.487 0.033 0.000 1.243 399 N HN 0.784 nan 8.380 nan 0.000 0.511 400 Q N 0.093 119.938 119.800 0.075 0.000 2.226 400 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 400 Q C 0.921 176.948 176.000 0.045 0.000 0.975 400 Q CA 1.072 56.902 55.803 0.046 0.000 0.866 400 Q CB 0.156 28.889 28.738 -0.008 0.000 0.915 400 Q HN 0.214 nan 8.270 nan 0.000 0.440 401 N N -0.521 118.178 118.700 -0.002 0.000 2.236 401 N HA -0.042 4.698 4.740 -0.000 0.000 0.196 401 N C -0.649 175.008 175.510 0.245 0.000 1.114 401 N CA 0.041 53.085 53.050 -0.011 0.000 0.859 401 N CB 0.143 38.341 38.487 -0.481 0.000 0.982 401 N HN 0.398 nan 8.380 nan 0.000 0.493 402 H N 0.225 119.417 119.070 0.203 0.000 3.107 402 H HA 0.091 4.647 4.556 -0.000 0.000 0.301 402 H C 1.107 176.584 175.328 0.248 0.000 0.981 402 H CA 0.992 57.221 56.048 0.301 0.000 1.443 402 H CB 0.231 30.166 29.762 0.287 0.000 1.479 402 H HN 0.436 nan 8.280 nan 0.000 0.564 403 G N 4.416 113.373 108.800 0.261 0.000 2.179 403 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 403 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 403 G C 0.454 175.410 174.900 0.092 0.000 0.977 403 G CA 0.144 45.295 45.100 0.086 0.000 0.641 403 G HN 0.673 nan 8.290 nan 0.000 0.533 404 R N 0.301 120.863 120.500 0.103 0.000 2.641 404 R HA 0.457 4.797 4.340 -0.000 0.000 0.269 404 R C 0.300 176.359 176.300 -0.401 0.000 1.074 404 R CA 0.128 56.110 56.100 -0.197 0.000 1.133 404 R CB 0.469 30.595 30.300 -0.290 0.000 1.029 404 R HN 0.172 nan 8.270 nan 0.000 0.488 405 K N 2.595 122.592 120.400 -0.672 0.000 2.240 405 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 405 K C -1.226 174.904 176.600 -0.783 0.000 1.018 405 K CA -0.251 55.648 56.287 -0.646 0.000 0.874 405 K CB 0.896 33.086 32.500 -0.517 0.000 1.098 405 K HN 0.246 nan 8.250 nan 0.000 0.458 406 F N 1.325 121.240 119.950 -0.058 0.000 2.551 406 F HA 0.336 4.863 4.527 -0.000 0.000 0.316 406 F C 0.204 175.910 175.800 -0.155 0.000 1.089 406 F CA -1.039 56.939 58.000 -0.037 0.000 0.915 406 F CB 1.349 40.429 39.000 0.133 0.000 1.186 406 F HN 0.103 nan 8.300 nan 0.000 0.456 407 V N 2.403 122.366 119.914 0.082 0.000 3.036 407 V HA 0.285 4.404 4.120 -0.000 0.000 0.308 407 V C 0.027 176.090 176.094 -0.052 0.000 1.070 407 V CA -0.545 61.740 62.300 -0.026 0.000 1.056 407 V CB 1.649 33.470 31.823 -0.003 0.000 1.084 407 V HN 0.836 nan 8.190 nan 0.000 0.471 408 Q N 2.109 121.856 119.800 -0.088 0.000 2.310 408 Q HA 0.241 4.581 4.340 -0.000 0.000 0.315 408 Q C 1.108 177.090 176.000 -0.029 0.000 1.081 408 Q CA 1.330 57.082 55.803 -0.086 0.000 0.981 408 Q CB 0.320 29.022 28.738 -0.060 0.000 1.184 408 Q HN 1.354 nan 8.270 nan 0.000 0.389 409 G N 2.834 111.620 108.800 -0.025 0.000 2.199 409 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 409 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 409 G C -0.044 174.870 174.900 0.024 0.000 0.982 409 G CA 0.428 45.533 45.100 0.008 0.000 0.632 409 G HN 0.597 nan 8.290 nan 0.000 0.529 410 K N 1.181 121.597 120.400 0.028 0.000 2.298 410 K HA 0.637 4.957 4.320 -0.000 0.000 0.280 410 K C 0.029 176.676 176.600 0.078 0.000 1.032 410 K CA 0.150 56.468 56.287 0.050 0.000 0.958 410 K CB 0.826 33.379 32.500 0.088 0.000 0.978 410 K HN 0.059 nan 8.250 nan 0.000 0.472 411 S N 4.142 119.862 115.700 0.033 0.000 2.503 411 S HA 0.622 5.092 4.470 -0.000 0.000 0.301 411 S C -1.084 173.480 174.600 -0.061 0.000 1.087 411 S CA -0.819 57.400 58.200 0.033 0.000 1.042 411 S CB 0.642 63.855 63.200 0.021 0.000 1.043 411 S HN 0.474 nan 8.310 nan 0.000 0.489 412 I N 2.821 123.351 120.570 -0.067 0.000 2.533 412 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 412 I C -1.017 175.037 176.117 -0.104 0.000 1.056 412 I CA -0.799 60.399 61.300 -0.170 0.000 1.057 412 I CB 2.082 39.893 38.000 -0.315 0.000 1.240 412 I HN 0.467 nan 8.210 nan 0.000 0.423 413 D N 5.120 125.460 120.400 -0.099 0.000 2.316 413 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 413 D C 0.013 176.270 176.300 -0.072 0.000 1.171 413 D CA -0.070 53.892 54.000 -0.064 0.000 0.856 413 D CB 1.609 42.382 40.800 -0.045 0.000 1.090 413 D HN 0.059 nan 8.370 nan 0.000 0.476 414 V N 1.831 121.720 119.914 -0.042 0.000 2.637 414 V HA 0.396 4.516 4.120 -0.000 0.000 0.296 414 V C 0.606 176.697 176.094 -0.004 0.000 1.046 414 V CA -0.549 61.743 62.300 -0.013 0.000 1.066 414 V CB 1.107 32.936 31.823 0.010 0.000 0.968 414 V HN 0.656 nan 8.190 nan 0.000 0.483 415 A N 4.885 127.714 122.820 0.014 0.000 2.322 415 A HA 0.531 4.851 4.320 -0.000 0.000 0.327 415 A C -0.100 177.527 177.584 0.071 0.000 1.394 415 A CA -0.349 51.741 52.037 0.090 0.000 0.921 415 A CB 0.045 19.132 19.000 0.145 0.000 1.153 415 A HN 0.849 nan 8.150 nan 0.000 0.523 416 c N 1.100 119.711 118.600 0.019 0.000 2.362 416 c HA 0.437 5.007 4.570 -0.000 0.000 0.363 416 c C 0.975 174.997 174.090 -0.113 0.000 1.220 416 c CA -0.381 55.880 56.329 -0.112 0.000 2.379 416 c CB 0.114 42.609 42.510 -0.024 0.000 2.351 416 c HN 0.918 nan 8.230 nan 0.000 0.582 417 H N 0.969 119.894 119.070 -0.242 0.000 2.852 417 H HA 0.128 4.684 4.556 -0.000 0.000 0.362 417 H C -2.028 173.338 175.328 0.062 0.000 1.122 417 H CA -0.817 55.097 56.048 -0.223 0.000 1.419 417 H CB 0.053 29.706 29.762 -0.183 0.000 1.401 417 H HN 0.403 nan 8.280 nan 0.000 0.609 418 P HA -0.080 nan 4.420 nan 0.000 0.261 418 P C 0.734 178.068 177.300 0.057 0.000 1.183 418 P CA 1.403 64.573 63.100 0.117 0.000 0.761 418 P CB 0.400 32.150 31.700 0.084 0.000 0.785 419 G N 1.194 109.962 108.800 -0.054 0.000 2.175 419 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 419 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 419 G C -0.420 174.185 174.900 -0.491 0.000 0.982 419 G CA -0.369 44.563 45.100 -0.278 0.000 0.641 419 G HN 0.456 nan 8.290 nan 0.000 0.527 420 Y N 0.152 120.449 120.300 -0.006 0.000 2.536 420 Y HA 0.792 5.342 4.550 -0.000 0.000 0.347 420 Y C 0.389 176.269 175.900 -0.034 0.000 1.000 420 Y CA -0.234 57.850 58.100 -0.026 0.000 1.051 420 Y CB 2.389 40.825 38.460 -0.041 0.000 1.259 420 Y HN 0.830 nan 8.280 nan 0.000 0.468 421 A N 1.096 123.993 122.820 0.128 0.000 2.586 421 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 421 A C -1.779 175.819 177.584 0.023 0.000 1.062 421 A CA -0.940 51.127 52.037 0.049 0.000 0.666 421 A CB 0.816 19.831 19.000 0.025 0.000 1.281 421 A HN 0.712 nan 8.150 nan 0.000 0.421 422 L N 1.472 122.693 121.223 -0.004 0.000 2.506 422 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 422 L C -1.860 175.004 176.870 -0.010 0.000 1.228 422 L CA -1.081 53.746 54.840 -0.021 0.000 0.850 422 L CB 0.125 42.167 42.059 -0.029 0.000 1.110 422 L HN 0.442 nan 8.230 nan 0.000 0.496 423 P HA -0.055 nan 4.420 nan 0.000 0.268 423 P C -0.625 176.672 177.300 -0.005 0.000 1.208 423 P CA -0.101 62.995 63.100 -0.007 0.000 0.777 423 P CB 0.242 31.935 31.700 -0.011 0.000 0.875 424 K N 2.140 122.539 120.400 -0.002 0.000 3.540 424 K HA -0.207 4.113 4.320 -0.000 0.000 0.274 424 K C 0.462 177.061 176.600 -0.001 0.000 0.890 424 K CA 0.676 56.962 56.287 -0.001 0.000 0.701 424 K CB -2.074 30.426 32.500 -0.000 0.000 1.523 424 K HN 0.725 nan 8.250 nan 0.000 0.450 425 A N -0.703 122.115 122.820 -0.002 0.000 2.887 425 A HA -0.273 4.047 4.320 -0.000 0.000 0.257 425 A C 0.318 177.901 177.584 -0.002 0.000 1.372 425 A CA 1.690 53.726 52.037 -0.002 0.000 0.879 425 A CB -1.099 17.900 19.000 -0.002 0.000 1.082 425 A HN 0.618 nan 8.150 nan 0.000 0.703 426 Q N -1.614 118.184 119.800 -0.003 0.000 2.212 426 Q HA 0.601 4.941 4.340 -0.000 0.000 0.238 426 Q C 0.924 176.920 176.000 -0.006 0.000 0.955 426 Q CA 0.198 55.999 55.803 -0.004 0.000 0.906 426 Q CB 1.084 29.819 28.738 -0.004 0.000 1.215 426 Q HN 0.447 nan 8.270 nan 0.000 0.478 427 T N -0.465 114.086 114.554 -0.006 0.000 3.098 427 T HA 0.098 4.448 4.350 -0.000 0.000 0.246 427 T C 0.013 174.704 174.700 -0.015 0.000 0.983 427 T CA 0.456 62.551 62.100 -0.008 0.000 1.094 427 T CB 0.621 69.486 68.868 -0.005 0.000 1.035 427 T HN 0.530 nan 8.240 nan 0.000 0.456 428 T N 2.724 117.272 114.554 -0.010 0.000 2.912 428 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 428 T C -0.700 174.000 174.700 0.000 0.000 1.030 428 T CA -0.738 61.356 62.100 -0.009 0.000 1.020 428 T CB 2.094 70.963 68.868 0.001 0.000 1.056 428 T HN 0.207 nan 8.240 nan 0.000 0.480 429 V N -0.349 119.565 119.914 -0.000 0.000 2.680 429 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 429 V C -0.578 175.635 176.094 0.198 0.000 1.052 429 V CA -0.622 61.704 62.300 0.045 0.000 0.908 429 V CB 1.767 33.513 31.823 -0.128 0.000 1.001 429 V HN 0.900 nan 8.190 nan 0.000 0.431 430 T N 3.203 117.943 114.554 0.311 0.000 2.863 430 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 430 T C -0.399 174.501 174.700 0.333 0.000 1.009 430 T CA -0.317 61.969 62.100 0.309 0.000 0.989 430 T CB 1.399 70.351 68.868 0.140 0.000 1.004 430 T HN 1.103 nan 8.240 nan 0.000 0.455 431 c N 7.000 125.655 118.600 0.091 0.000 2.383 431 c HA 0.467 5.037 4.570 -0.000 0.000 0.350 431 c C 0.365 174.350 174.090 -0.176 0.000 1.173 431 c CA -0.657 55.462 56.329 -0.349 0.000 1.645 431 c CB -2.174 39.991 42.510 -0.575 0.000 2.221 431 c HN 0.670 nan 8.230 nan 0.000 0.528 432 M N 3.780 123.294 119.600 -0.143 0.000 2.494 432 M HA 0.254 4.734 4.480 -0.000 0.000 0.300 432 M C 1.388 177.609 176.300 -0.131 0.000 1.189 432 M CA -0.155 55.097 55.300 -0.081 0.000 0.982 432 M CB 0.444 33.033 32.600 -0.017 0.000 1.534 432 M HN 0.792 nan 8.290 nan 0.000 0.488 433 E N 0.959 121.126 120.200 -0.055 0.000 2.273 433 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 433 E C 0.482 177.054 176.600 -0.047 0.000 1.002 433 E CA 1.625 58.007 56.400 -0.031 0.000 0.828 433 E CB 0.205 29.966 29.700 0.101 0.000 0.747 433 E HN 0.567 nan 8.360 nan 0.000 0.491 434 N N -0.196 118.481 118.700 -0.038 0.000 2.230 434 N HA 0.204 4.944 4.740 -0.000 0.000 0.202 434 N C -0.018 175.427 175.510 -0.109 0.000 1.119 434 N CA 0.787 53.822 53.050 -0.025 0.000 0.851 434 N CB 1.332 39.834 38.487 0.026 0.000 0.990 434 N HN 0.327 nan 8.380 nan 0.000 0.497 435 G N 0.001 108.681 108.800 -0.200 0.000 2.447 435 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 435 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 435 G C -1.250 173.540 174.900 -0.185 0.000 1.261 435 G CA -0.983 43.948 45.100 -0.282 0.000 1.000 435 G HN 0.185 nan 8.290 nan 0.000 0.515 436 W N 0.604 121.869 121.300 -0.057 0.000 2.223 436 W HA 0.482 5.142 4.660 -0.000 0.000 0.334 436 W C 0.920 177.417 176.519 -0.036 0.000 1.334 436 W CA 0.891 58.212 57.345 -0.040 0.000 1.246 436 W CB 1.021 30.444 29.460 -0.062 0.000 1.184 436 W HN 0.618 nan 8.180 nan 0.000 0.563 437 S N 5.036 120.917 115.700 0.302 0.000 2.776 437 S HA 0.405 4.875 4.470 -0.000 0.000 0.284 437 S C -2.192 172.484 174.600 0.127 0.000 1.160 437 S CA -1.462 56.831 58.200 0.156 0.000 1.051 437 S CB 0.817 64.076 63.200 0.099 0.000 1.037 437 S HN 0.180 nan 8.310 nan 0.000 0.485 438 P HA 0.335 nan 4.420 nan 0.000 0.317 438 P C -0.544 176.781 177.300 0.040 0.000 1.307 438 P CA -0.393 62.739 63.100 0.053 0.000 0.749 438 P CB 0.144 31.854 31.700 0.016 0.000 1.377 439 T N 2.211 116.769 114.554 0.007 0.000 2.769 439 T HA 0.209 4.559 4.350 -0.000 0.000 0.293 439 T C -2.122 172.483 174.700 -0.158 0.000 0.931 439 T CA -0.416 61.659 62.100 -0.042 0.000 1.139 439 T CB -0.882 67.969 68.868 -0.029 0.000 0.881 439 T HN 0.270 nan 8.240 nan 0.000 0.532 440 P HA 0.202 nan 4.420 nan 0.000 0.269 440 P C -0.303 176.792 177.300 -0.342 0.000 1.263 440 P CA -0.090 62.737 63.100 -0.455 0.000 0.813 440 P CB 0.143 31.248 31.700 -0.992 0.000 0.868 441 R N 1.929 122.297 120.500 -0.220 0.000 2.629 441 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 441 R C -1.797 174.423 176.300 -0.134 0.000 1.051 441 R CA -0.700 55.290 56.100 -0.183 0.000 0.895 441 R CB 0.103 30.316 30.300 -0.144 0.000 1.246 441 R HN 0.196 nan 8.270 nan 0.000 0.459 442 c N 3.330 121.836 118.600 -0.158 0.000 2.285 442 c HA 0.708 5.278 4.570 -0.000 0.000 0.335 442 c C 0.230 174.286 174.090 -0.058 0.000 1.267 442 c CA -0.223 56.035 56.329 -0.119 0.000 1.762 442 c CB -0.981 41.392 42.510 -0.228 0.000 2.365 442 c HN 0.756 nan 8.230 nan 0.000 0.527 443 I N 0.000 120.619 120.570 0.082 0.000 2.984 443 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 443 I CA 0.000 61.395 61.300 0.158 0.000 1.566 443 I CB 0.000 38.030 38.000 0.051 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494