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 2vqz_1_F DATA FIRST_RESID 322 DATA SEQUENCE SFSFGGFTFK RTSGSSIKRE EEVLTGNLQT LKIRVHEGYE EFTXVGKRAT DATA SEQUENCE AILRKATRRL VQLIVSGKDE QSIAEAIIVA XVFSQEDCXI KAVRGDLNFV DATA SEQUENCE NXXNQRLNPX HQLLRHFQKD AKVLFQNWGI EHIDNVXGXV GVLPDXTPST DATA SEQUENCE EXSXRGIRVS K 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 322 S HA 0.000 nan 4.470 nan 0.000 0.327 322 S C 0.000 174.795 174.600 0.326 0.000 1.055 322 S CA 0.000 58.316 58.200 0.194 0.000 1.107 322 S CB 0.000 63.270 63.200 0.117 0.000 0.593 323 F N -0.444 119.610 119.950 0.174 0.000 3.461 323 F HA 0.907 5.434 4.527 0.000 0.000 0.328 323 F C -0.774 175.143 175.800 0.195 0.000 1.160 323 F CA -0.898 57.190 58.000 0.147 0.000 0.879 323 F CB 0.979 40.041 39.000 0.104 0.000 1.559 323 F HN 0.468 nan 8.300 nan 0.000 0.510 324 S N 0.247 116.233 115.700 0.477 0.000 2.572 324 S HA 0.744 5.214 4.470 0.000 0.000 0.274 324 S C -2.261 172.655 174.600 0.526 0.000 1.150 324 S CA -0.393 58.031 58.200 0.375 0.000 0.944 324 S CB 1.162 64.515 63.200 0.255 0.000 1.071 324 S HN 0.958 nan 8.310 nan 0.000 0.479 325 F N 2.979 123.120 119.950 0.318 0.000 2.623 325 F HA 0.535 5.062 4.527 0.000 0.000 0.323 325 F C 0.447 176.472 175.800 0.375 0.000 1.158 325 F CA 0.309 58.474 58.000 0.275 0.000 1.030 325 F CB 1.164 40.187 39.000 0.039 0.000 1.280 325 F HN 0.904 nan 8.300 nan 0.000 0.474 326 G N 3.317 111.885 108.800 -0.385 0.000 2.341 326 G HA2 0.162 4.122 3.960 0.000 0.000 0.292 326 G HA3 0.162 4.122 3.960 0.000 0.000 0.292 326 G C 1.170 176.087 174.900 0.028 0.000 1.021 326 G CA 1.088 46.018 45.100 -0.283 0.000 0.905 326 G HN 2.447 nan 8.290 nan 0.000 0.508 327 G N -2.632 106.165 108.800 -0.006 0.000 2.159 327 G HA2 -0.161 3.799 3.960 0.000 0.000 0.256 327 G HA3 -0.161 3.799 3.960 0.000 0.000 0.256 327 G C 0.169 174.853 174.900 -0.360 0.000 0.977 327 G CA 0.483 45.480 45.100 -0.172 0.000 0.652 327 G HN 1.262 nan 8.290 nan 0.000 0.531 328 F N 0.911 120.879 119.950 0.030 0.000 2.482 328 F HA 0.563 5.090 4.527 -0.000 0.000 0.331 328 F C 0.676 176.514 175.800 0.063 0.000 1.115 328 F CA -0.607 57.371 58.000 -0.036 0.000 0.955 328 F CB 2.183 41.063 39.000 -0.199 0.000 1.136 328 F HN -0.077 nan 8.300 nan 0.000 0.452 329 T N 4.527 119.130 114.554 0.081 0.000 2.723 329 T HA 0.339 4.689 4.350 0.000 0.000 0.297 329 T C -0.395 174.256 174.700 -0.082 0.000 0.925 329 T CA -0.094 62.033 62.100 0.045 0.000 1.030 329 T CB -0.340 68.523 68.868 -0.009 0.000 0.905 329 T HN 0.207 nan 8.240 nan 0.000 0.502 330 F N 2.628 122.310 119.950 -0.447 0.000 2.379 330 F HA 0.465 4.992 4.527 0.000 0.000 0.332 330 F C 1.129 176.689 175.800 -0.401 0.000 1.096 330 F CA -0.894 56.764 58.000 -0.571 0.000 1.105 330 F CB 1.194 39.471 39.000 -1.206 0.000 1.189 330 F HN 0.140 nan 8.300 nan 0.000 0.515 331 K N 2.642 123.068 120.400 0.044 0.000 2.578 331 K HA 0.272 4.592 4.320 0.000 0.000 0.250 331 K C -0.875 175.826 176.600 0.168 0.000 0.955 331 K CA -0.890 55.449 56.287 0.087 0.000 0.825 331 K CB 2.523 35.042 32.500 0.031 0.000 1.151 331 K HN 0.584 nan 8.250 nan 0.000 0.432 332 R N 2.007 122.614 120.500 0.178 0.000 2.316 332 R HA 0.036 4.376 4.340 0.000 0.000 0.314 332 R C 0.754 177.010 176.300 -0.074 0.000 1.069 332 R CA 0.363 56.407 56.100 -0.093 0.000 0.959 332 R CB 0.450 30.676 30.300 -0.123 0.000 0.987 332 R HN 0.755 nan 8.270 nan 0.000 0.446 333 T N -0.700 113.782 114.554 -0.120 0.000 3.044 333 T HA 0.172 4.522 4.350 0.000 0.000 0.255 333 T C 0.287 174.957 174.700 -0.050 0.000 1.073 333 T CA 0.054 62.121 62.100 -0.054 0.000 1.125 333 T CB 0.373 69.221 68.868 -0.033 0.000 0.908 333 T HN 0.356 nan 8.240 nan 0.000 0.480 334 S N -0.767 114.875 115.700 -0.096 0.000 2.547 334 S HA 0.666 5.136 4.470 0.000 0.000 0.270 334 S C 0.024 174.595 174.600 -0.049 0.000 1.150 334 S CA -0.310 57.871 58.200 -0.033 0.000 0.850 334 S CB 1.597 64.818 63.200 0.035 0.000 1.118 334 S HN 1.095 nan 8.310 nan 0.000 0.461 335 G N 1.571 110.390 108.800 0.030 0.000 2.660 335 G HA2 0.254 4.214 3.960 0.000 0.000 0.215 335 G HA3 0.254 4.214 3.960 0.000 0.000 0.215 335 G C -0.386 174.532 174.900 0.029 0.000 1.345 335 G CA 0.091 45.233 45.100 0.070 0.000 0.877 335 G HN 2.020 nan 8.290 nan 0.000 0.549 336 S N -1.940 113.794 115.700 0.056 0.000 2.636 336 S HA 0.992 5.462 4.470 0.000 0.000 0.268 336 S C -0.479 174.171 174.600 0.083 0.000 1.159 336 S CA 0.838 59.074 58.200 0.061 0.000 0.815 336 S CB 1.414 64.646 63.200 0.054 0.000 1.130 336 S HN 2.820 nan 8.310 nan 0.000 0.471 337 S N 0.063 115.817 115.700 0.091 0.000 2.565 337 S HA 0.721 5.191 4.470 0.000 0.000 0.269 337 S C -0.852 173.765 174.600 0.029 0.000 1.153 337 S CA -0.850 57.402 58.200 0.087 0.000 0.835 337 S CB 0.595 63.898 63.200 0.172 0.000 1.122 337 S HN 1.797 nan 8.310 nan 0.000 0.462 338 I N -1.085 119.470 120.570 -0.026 0.000 2.525 338 I HA 0.690 4.860 4.170 0.000 0.000 0.301 338 I C -0.938 175.039 176.117 -0.234 0.000 0.992 338 I CA -1.025 60.218 61.300 -0.095 0.000 1.162 338 I CB 1.472 39.433 38.000 -0.064 0.000 1.332 338 I HN 0.575 nan 8.210 nan 0.000 0.458 339 K N 5.301 125.506 120.400 -0.324 0.000 2.253 339 K HA 0.471 4.791 4.320 0.000 0.000 0.277 339 K C -0.643 175.804 176.600 -0.255 0.000 1.053 339 K CA -0.529 55.468 56.287 -0.485 0.000 0.892 339 K CB 1.401 33.595 32.500 -0.510 0.000 1.102 339 K HN 0.525 nan 8.250 nan 0.000 0.469 340 R N 2.521 122.895 120.500 -0.211 0.000 2.480 340 R HA 0.128 4.468 4.340 0.000 0.000 0.306 340 R C -0.968 175.270 176.300 -0.103 0.000 0.958 340 R CA -0.696 55.330 56.100 -0.124 0.000 0.861 340 R CB 1.250 31.496 30.300 -0.090 0.000 1.171 340 R HN 0.606 nan 8.270 nan 0.000 0.445 341 E N 2.545 122.698 120.200 -0.079 0.000 2.344 341 E HA 0.042 4.392 4.350 0.000 0.000 0.270 341 E C -1.188 175.385 176.600 -0.044 0.000 1.021 341 E CA 0.404 56.769 56.400 -0.059 0.000 0.887 341 E CB 0.843 30.515 29.700 -0.047 0.000 0.997 341 E HN 0.468 nan 8.360 nan 0.000 0.429 342 E N 2.618 122.796 120.200 -0.037 0.000 2.321 342 E HA 0.179 4.529 4.350 0.000 0.000 0.278 342 E C -1.390 175.199 176.600 -0.018 0.000 0.902 342 E CA -0.612 55.772 56.400 -0.027 0.000 0.758 342 E CB 1.529 31.212 29.700 -0.028 0.000 1.213 342 E HN 0.448 nan 8.360 nan 0.000 0.426 343 E N 1.717 121.910 120.200 -0.013 0.000 2.259 343 E HA 0.317 4.667 4.350 0.000 0.000 0.281 343 E C -0.486 176.112 176.600 -0.003 0.000 1.027 343 E CA -0.483 55.913 56.400 -0.006 0.000 0.838 343 E CB 1.217 30.914 29.700 -0.005 0.000 1.066 343 E HN 0.290 nan 8.360 nan 0.000 0.401 344 V N 1.320 121.236 119.914 0.002 0.000 3.166 344 V HA 0.693 4.813 4.120 0.000 0.000 0.317 344 V C -0.848 175.252 176.094 0.011 0.000 1.136 344 V CA -1.112 61.193 62.300 0.008 0.000 1.035 344 V CB 1.687 33.519 31.823 0.015 0.000 1.110 344 V HN 0.550 nan 8.190 nan 0.000 0.450 345 L N 2.246 123.478 121.223 0.016 0.000 2.404 345 L HA 0.693 5.033 4.340 0.000 0.000 0.272 345 L C 0.407 177.292 176.870 0.024 0.000 0.980 345 L CA 0.092 54.941 54.840 0.015 0.000 0.836 345 L CB 1.895 43.961 42.059 0.011 0.000 1.238 345 L HN 1.202 nan 8.230 nan 0.000 0.408 346 T N 0.901 115.466 114.554 0.019 0.000 2.766 346 T HA 0.243 4.593 4.350 0.000 0.000 0.295 346 T C 1.214 175.931 174.700 0.027 0.000 1.024 346 T CA 0.010 62.124 62.100 0.024 0.000 1.018 346 T CB 1.193 70.054 68.868 -0.011 0.000 1.002 346 T HN 0.735 nan 8.240 nan 0.000 0.532 347 G N 0.061 108.887 108.800 0.044 0.000 2.882 347 G HA2 -0.046 3.914 3.960 0.000 0.000 0.206 347 G HA3 -0.046 3.914 3.960 0.000 0.000 0.206 347 G C 1.008 175.926 174.900 0.029 0.000 1.155 347 G CA -0.031 45.099 45.100 0.050 0.000 0.800 347 G HN 0.754 nan 8.290 nan 0.000 0.524 348 N N -0.513 118.191 118.700 0.006 0.000 2.200 348 N HA 0.178 4.918 4.740 0.000 0.000 0.224 348 N C 0.542 176.049 175.510 -0.004 0.000 1.179 348 N CA -0.489 52.559 53.050 -0.002 0.000 0.877 348 N CB 0.015 38.489 38.487 -0.022 0.000 1.072 348 N HN -0.045 nan 8.380 nan 0.000 0.519 349 L N 0.136 121.360 121.223 0.002 0.000 3.608 349 L HA -0.249 4.091 4.340 0.000 0.000 0.422 349 L C -0.017 176.850 176.870 -0.004 0.000 1.260 349 L CA 0.901 55.742 54.840 0.002 0.000 0.889 349 L CB -1.820 40.240 42.059 0.003 0.000 1.821 349 L HN 0.428 nan 8.230 nan 0.000 0.884 350 Q N -0.577 119.218 119.800 -0.009 0.000 2.241 350 Q HA 0.486 4.826 4.340 0.000 0.000 0.254 350 Q C -0.107 175.890 176.000 -0.004 0.000 0.917 350 Q CA -0.435 55.361 55.803 -0.011 0.000 0.919 350 Q CB 1.188 29.912 28.738 -0.024 0.000 1.237 350 Q HN 0.274 nan 8.270 nan 0.000 0.434 351 T N 4.766 119.319 114.554 -0.003 0.000 2.743 351 T HA 0.421 4.771 4.350 0.000 0.000 0.293 351 T C -0.499 174.204 174.700 0.004 0.000 0.945 351 T CA -0.245 61.855 62.100 0.001 0.000 1.030 351 T CB 0.130 68.998 68.868 -0.000 0.000 0.912 351 T HN 0.432 nan 8.240 nan 0.000 0.483 352 L N 3.287 124.515 121.223 0.007 0.000 2.365 352 L HA 0.536 4.876 4.340 0.000 0.000 0.273 352 L C 0.231 177.105 176.870 0.007 0.000 1.000 352 L CA -0.937 53.910 54.840 0.011 0.000 0.819 352 L CB 2.126 44.196 42.059 0.019 0.000 1.284 352 L HN 0.359 nan 8.230 nan 0.000 0.418 353 K N 4.585 124.989 120.400 0.006 0.000 2.264 353 K HA 0.557 4.877 4.320 0.000 0.000 0.277 353 K C -0.914 175.684 176.600 -0.004 0.000 1.067 353 K CA -0.378 55.908 56.287 -0.001 0.000 0.900 353 K CB 0.816 33.315 32.500 -0.002 0.000 1.124 353 K HN 0.529 nan 8.250 nan 0.000 0.469 354 I N 0.024 120.586 120.570 -0.014 0.000 2.646 354 I HA 0.496 4.666 4.170 0.000 0.000 0.299 354 I C -0.614 175.477 176.117 -0.044 0.000 1.036 354 I CA -1.227 60.058 61.300 -0.026 0.000 1.074 354 I CB 1.996 39.980 38.000 -0.026 0.000 1.258 354 I HN 0.394 nan 8.210 nan 0.000 0.430 355 R N 4.373 124.839 120.500 -0.057 0.000 2.248 355 R HA 0.487 4.827 4.340 0.000 0.000 0.337 355 R C -1.296 174.961 176.300 -0.071 0.000 1.106 355 R CA -0.431 55.620 56.100 -0.081 0.000 0.959 355 R CB 0.770 31.018 30.300 -0.087 0.000 1.075 355 R HN 0.680 nan 8.270 nan 0.000 0.480 356 V N 5.473 125.332 119.914 -0.090 0.000 2.488 356 V HA 0.106 4.226 4.120 0.000 0.000 0.277 356 V C 0.445 176.475 176.094 -0.106 0.000 1.046 356 V CA -0.250 62.011 62.300 -0.064 0.000 0.986 356 V CB 0.999 32.789 31.823 -0.055 0.000 0.989 356 V HN 0.725 nan 8.190 nan 0.000 0.475 357 H N 3.990 122.967 119.070 -0.155 0.000 2.527 357 H HA 0.410 4.966 4.556 0.000 0.000 0.321 357 H C -0.454 174.835 175.328 -0.065 0.000 1.087 357 H CA -0.379 55.597 56.048 -0.120 0.000 1.337 357 H CB 1.571 31.236 29.762 -0.161 0.000 1.440 357 H HN 0.658 nan 8.280 nan 0.000 0.490 358 E N 1.935 122.152 120.200 0.028 0.000 2.145 358 E HA 0.486 4.836 4.350 0.000 0.000 0.262 358 E C -0.313 176.322 176.600 0.058 0.000 0.883 358 E CA -0.694 55.724 56.400 0.030 0.000 0.748 358 E CB 2.053 31.750 29.700 -0.006 0.000 1.140 358 E HN 0.922 nan 8.360 nan 0.000 0.417 359 G N 2.137 110.987 108.800 0.083 0.000 2.333 359 G HA2 -0.083 3.877 3.960 0.000 0.000 0.330 359 G HA3 -0.083 3.877 3.960 0.000 0.000 0.330 359 G C -2.042 172.949 174.900 0.153 0.000 1.465 359 G CA -1.141 44.026 45.100 0.111 0.000 0.996 359 G HN 0.404 nan 8.290 nan 0.000 0.655 360 Y N 0.999 121.329 120.300 0.051 0.000 2.316 360 Y HA 0.673 5.223 4.550 0.000 0.000 0.331 360 Y C 0.353 176.278 175.900 0.042 0.000 1.083 360 Y CA 0.182 58.316 58.100 0.056 0.000 1.206 360 Y CB 1.022 39.505 38.460 0.038 0.000 1.195 360 Y HN 0.636 nan 8.280 nan 0.000 0.497 361 E N 3.760 123.636 120.200 -0.539 0.000 2.393 361 E HA 0.311 4.661 4.350 0.000 0.000 0.273 361 E C -1.661 174.536 176.600 -0.672 0.000 0.918 361 E CA -1.117 55.002 56.400 -0.468 0.000 0.773 361 E CB 2.284 31.833 29.700 -0.252 0.000 1.275 361 E HN 0.602 nan 8.360 nan 0.000 0.451 362 E N 1.480 121.343 120.200 -0.563 0.000 2.241 362 E HA 0.388 4.738 4.350 0.000 0.000 0.263 362 E C -1.664 174.670 176.600 -0.444 0.000 0.882 362 E CA -0.395 55.807 56.400 -0.330 0.000 0.769 362 E CB 0.973 30.604 29.700 -0.115 0.000 1.185 362 E HN 0.222 nan 8.360 nan 0.000 0.415 363 F N 0.909 120.857 119.950 -0.003 0.000 2.522 363 F HA 0.438 4.965 4.527 0.000 0.000 0.324 363 F C 0.850 176.590 175.800 -0.100 0.000 1.077 363 F CA -0.552 57.440 58.000 -0.013 0.000 0.944 363 F CB 2.191 41.210 39.000 0.032 0.000 1.175 363 F HN 0.238 nan 8.300 nan 0.000 0.468 367 G N 2.243 111.003 108.800 -0.067 0.000 2.705 367 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 367 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 367 G C 0.313 175.049 174.900 -0.274 0.000 1.315 367 G CA -0.296 44.495 45.100 -0.514 0.000 1.045 367 G HN 0.648 nan 8.290 nan 0.000 0.517 368 K N -1.079 119.135 120.400 -0.310 0.000 2.167 368 K HA 0.110 4.430 4.320 0.000 0.000 0.203 368 K C 1.877 178.407 176.600 -0.117 0.000 1.052 368 K CA 0.841 57.021 56.287 -0.178 0.000 0.956 368 K CB 0.064 32.460 32.500 -0.173 0.000 0.735 368 K HN 0.332 nan 8.250 nan 0.000 0.451 369 R N -1.212 119.219 120.500 -0.115 0.000 2.549 369 R HA 0.336 4.676 4.340 0.000 0.000 0.344 369 R C -0.891 175.405 176.300 -0.007 0.000 0.979 369 R CA 0.038 56.105 56.100 -0.054 0.000 1.140 369 R CB 1.861 32.132 30.300 -0.048 0.000 1.377 369 R HN 0.027 nan 8.270 nan 0.000 0.541 370 A N 0.686 123.520 122.820 0.023 0.000 2.609 370 A HA 0.657 4.977 4.320 0.000 0.000 0.291 370 A C -0.738 176.933 177.584 0.145 0.000 1.096 370 A CA -0.565 51.538 52.037 0.110 0.000 0.684 370 A CB 1.805 20.932 19.000 0.211 0.000 1.282 370 A HN 0.061 nan 8.150 nan 0.000 0.412 371 T N -1.803 112.798 114.554 0.078 0.000 2.916 371 T HA 0.919 5.269 4.350 0.000 0.000 0.305 371 T C -0.567 174.103 174.700 -0.050 0.000 1.119 371 T CA -0.012 62.103 62.100 0.025 0.000 1.008 371 T CB 1.543 70.405 68.868 -0.010 0.000 1.129 371 T HN 2.400 nan 8.240 nan 0.000 0.480 372 A N 1.831 124.578 122.820 -0.121 0.000 2.587 372 A HA 0.815 5.135 4.320 0.000 0.000 0.293 372 A C -1.353 176.148 177.584 -0.138 0.000 1.087 372 A CA -1.023 50.923 52.037 -0.152 0.000 0.692 372 A CB 1.290 20.143 19.000 -0.245 0.000 1.291 372 A HN 0.915 nan 8.150 nan 0.000 0.407 373 I N 1.316 121.833 120.570 -0.090 0.000 2.330 373 I HA 0.376 4.547 4.170 0.000 0.000 0.289 373 I C -0.857 175.241 176.117 -0.031 0.000 1.001 373 I CA -0.509 60.761 61.300 -0.049 0.000 1.193 373 I CB 1.582 39.572 38.000 -0.017 0.000 1.345 373 I HN 0.509 nan 8.210 nan 0.000 0.461 374 L N 8.041 129.267 121.223 0.005 0.000 2.280 374 L HA 0.519 4.859 4.340 0.000 0.000 0.287 374 L C -0.363 176.587 176.870 0.134 0.000 1.023 374 L CA -0.120 54.764 54.840 0.073 0.000 0.819 374 L CB 0.524 42.630 42.059 0.078 0.000 1.212 374 L HN 0.475 nan 8.230 nan 0.000 0.420 375 R N 4.821 125.371 120.500 0.083 0.000 2.407 375 R HA 0.626 4.966 4.340 0.000 0.000 0.303 375 R C -0.829 175.472 176.300 0.002 0.000 0.981 375 R CA -0.847 55.249 56.100 -0.007 0.000 0.905 375 R CB 1.825 32.189 30.300 0.106 0.000 1.099 375 R HN 0.494 nan 8.270 nan 0.000 0.459 376 K N 1.349 121.626 120.400 -0.204 0.000 2.542 376 K HA 0.572 4.892 4.320 0.000 0.000 0.259 376 K C -1.743 174.811 176.600 -0.077 0.000 0.932 376 K CA -0.462 55.821 56.287 -0.008 0.000 0.820 376 K CB 2.241 34.870 32.500 0.215 0.000 1.345 376 K HN 0.707 nan 8.250 nan 0.000 0.432 377 A N 1.213 124.084 122.820 0.085 0.000 2.464 377 A HA 0.599 4.919 4.320 0.000 0.000 0.268 377 A C -0.780 176.857 177.584 0.088 0.000 1.244 377 A CA -0.578 51.536 52.037 0.129 0.000 0.871 377 A CB 0.882 19.995 19.000 0.188 0.000 1.400 377 A HN 0.595 nan 8.150 nan 0.000 0.455 378 T N 2.164 116.766 114.554 0.080 0.000 2.765 378 T HA 0.239 4.589 4.350 0.000 0.000 0.284 378 T C 0.274 174.992 174.700 0.031 0.000 0.946 378 T CA 0.486 62.614 62.100 0.048 0.000 1.185 378 T CB -0.484 68.407 68.868 0.039 0.000 0.887 378 T HN 0.581 nan 8.240 nan 0.000 0.532 379 R N 1.115 121.624 120.500 0.015 0.000 3.387 379 R HA -0.215 4.125 4.340 0.000 0.000 0.254 379 R C 0.236 176.550 176.300 0.022 0.000 1.006 379 R CA 0.570 56.676 56.100 0.010 0.000 0.677 379 R CB -1.386 28.914 30.300 -0.000 0.000 1.063 379 R HN 0.594 nan 8.270 nan 0.000 0.453 380 R N 0.632 121.162 120.500 0.049 0.000 2.508 380 R HA 0.260 4.600 4.340 0.000 0.000 0.283 380 R C -1.076 175.293 176.300 0.115 0.000 1.120 380 R CA -0.738 55.397 56.100 0.059 0.000 0.958 380 R CB 1.199 31.523 30.300 0.040 0.000 1.215 380 R HN 0.169 nan 8.270 nan 0.000 0.427 381 L N 5.678 127.003 121.223 0.171 0.000 2.418 381 L HA 0.155 4.495 4.340 0.000 0.000 0.274 381 L C 0.283 177.263 176.870 0.183 0.000 1.135 381 L CA -0.033 54.945 54.840 0.230 0.000 0.870 381 L CB 1.297 43.593 42.059 0.396 0.000 1.154 381 L HN 0.664 nan 8.230 nan 0.000 0.462 382 V N 3.892 123.905 119.914 0.165 0.000 2.492 382 V HA 0.091 4.211 4.120 0.000 0.000 0.241 382 V C 0.500 176.680 176.094 0.144 0.000 1.041 382 V CA 0.764 63.160 62.300 0.161 0.000 1.057 382 V CB -0.141 31.815 31.823 0.222 0.000 0.711 382 V HN 0.884 nan 8.190 nan 0.000 0.468 383 Q N -0.550 119.331 119.800 0.134 0.000 2.438 383 Q HA 0.503 4.843 4.340 0.000 0.000 0.272 383 Q C -2.336 173.708 176.000 0.073 0.000 0.994 383 Q CA -0.523 55.340 55.803 0.100 0.000 0.887 383 Q CB 2.406 31.199 28.738 0.092 0.000 1.432 383 Q HN 0.264 nan 8.270 nan 0.000 0.392 384 L N 4.586 125.831 121.223 0.036 0.000 2.409 384 L HA 0.655 4.995 4.340 0.000 0.000 0.272 384 L C -1.874 174.976 176.870 -0.033 0.000 0.980 384 L CA -0.232 54.600 54.840 -0.014 0.000 0.826 384 L CB 1.850 43.878 42.059 -0.052 0.000 1.268 384 L HN 0.673 nan 8.230 nan 0.000 0.407 385 I N 6.033 126.578 120.570 -0.042 0.000 2.411 385 I HA 0.478 4.648 4.170 0.000 0.000 0.284 385 I C -0.851 175.227 176.117 -0.064 0.000 1.012 385 I CA -0.788 60.487 61.300 -0.042 0.000 1.119 385 I CB 1.755 39.742 38.000 -0.022 0.000 1.261 385 I HN 0.259 nan 8.210 nan 0.000 0.448 386 V N 4.499 124.372 119.914 -0.069 0.000 2.513 386 V HA 0.525 4.645 4.120 0.000 0.000 0.299 386 V C 0.049 176.115 176.094 -0.047 0.000 1.035 386 V CA -0.443 61.812 62.300 -0.075 0.000 0.889 386 V CB 1.840 33.608 31.823 -0.092 0.000 0.988 386 V HN 0.733 nan 8.190 nan 0.000 0.440 387 S N 1.834 117.513 115.700 -0.034 0.000 2.513 387 S HA 0.932 5.402 4.470 0.000 0.000 0.299 387 S C 0.131 174.728 174.600 -0.005 0.000 1.087 387 S CA -0.437 57.752 58.200 -0.019 0.000 1.012 387 S CB 1.975 65.164 63.200 -0.017 0.000 1.044 387 S HN 1.241 nan 8.310 nan 0.000 0.485 388 G N 0.536 109.335 108.800 -0.002 0.000 2.684 388 G HA2 0.464 4.424 3.960 0.000 0.000 0.290 388 G HA3 0.464 4.424 3.960 0.000 0.000 0.290 388 G C -0.486 174.415 174.900 0.000 0.000 1.425 388 G CA -0.829 44.276 45.100 0.008 0.000 0.822 388 G HN 0.546 nan 8.290 nan 0.000 0.482 389 K N -0.696 119.704 120.400 -0.001 0.000 2.418 389 K HA 0.177 4.497 4.320 0.000 0.000 0.195 389 K C -0.044 176.553 176.600 -0.005 0.000 1.035 389 K CA 1.083 57.366 56.287 -0.007 0.000 1.003 389 K CB 0.163 32.656 32.500 -0.013 0.000 0.793 389 K HN 0.682 nan 8.250 nan 0.000 0.494 390 D N -2.179 118.220 120.400 -0.001 0.000 2.692 390 D HA -0.019 4.621 4.640 0.000 0.000 0.303 390 D C 0.271 176.575 176.300 0.006 0.000 1.278 390 D CA -0.804 53.196 54.000 0.001 0.000 0.852 390 D CB 0.466 41.265 40.800 -0.001 0.000 1.375 390 D HN -0.134 nan 8.370 nan 0.000 0.453 391 E N -0.890 119.315 120.200 0.007 0.000 2.085 391 E HA -0.302 4.048 4.350 0.000 0.000 0.194 391 E C 1.596 178.210 176.600 0.025 0.000 0.994 391 E CA 1.602 58.010 56.400 0.014 0.000 0.801 391 E CB 0.133 29.841 29.700 0.014 0.000 0.743 391 E HN 0.422 nan 8.360 nan 0.000 0.453 392 Q N 0.467 120.280 119.800 0.021 0.000 2.050 392 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 392 Q C 2.099 178.121 176.000 0.037 0.000 0.980 392 Q CA 2.480 58.298 55.803 0.025 0.000 0.840 392 Q CB -0.399 28.346 28.738 0.011 0.000 0.898 392 Q HN 0.131 nan 8.270 nan 0.000 0.424 393 S N 0.035 115.755 115.700 0.033 0.000 2.383 393 S HA -0.125 4.345 4.470 0.000 0.000 0.229 393 S C 1.868 176.518 174.600 0.085 0.000 1.030 393 S CA 1.407 59.641 58.200 0.056 0.000 1.002 393 S CB -0.361 62.859 63.200 0.033 0.000 0.829 393 S HN 0.423 nan 8.310 nan 0.000 0.467 394 I N 1.572 122.169 120.570 0.047 0.000 2.252 394 I HA -0.163 4.007 4.170 0.000 0.000 0.245 394 I C 2.690 178.824 176.117 0.028 0.000 1.102 394 I CA 1.039 62.352 61.300 0.021 0.000 1.385 394 I CB -0.470 37.528 38.000 -0.002 0.000 1.064 394 I HN 0.265 nan 8.210 nan 0.000 0.414 395 A N 0.365 123.224 122.820 0.066 0.000 1.933 395 A HA -0.239 4.081 4.320 0.000 0.000 0.218 395 A C 2.189 179.842 177.584 0.115 0.000 1.175 395 A CA 1.756 53.876 52.037 0.137 0.000 0.628 395 A CB -0.586 18.507 19.000 0.154 0.000 0.814 395 A HN 0.417 nan 8.150 nan 0.000 0.444 396 E N -0.304 119.950 120.200 0.090 0.000 2.038 396 E HA -0.149 4.201 4.350 0.000 0.000 0.195 396 E C 2.344 178.995 176.600 0.085 0.000 1.000 396 E CA 1.225 57.694 56.400 0.115 0.000 0.803 396 E CB -0.318 29.484 29.700 0.169 0.000 0.750 396 E HN 0.613 nan 8.360 nan 0.000 0.448 397 A N 0.858 123.689 122.820 0.018 0.000 1.908 397 A HA -0.206 4.114 4.320 0.000 0.000 0.218 397 A C 2.175 179.584 177.584 -0.291 0.000 1.181 397 A CA 1.315 53.123 52.037 -0.381 0.000 0.627 397 A CB -0.676 18.105 19.000 -0.365 0.000 0.818 397 A HN 0.187 nan 8.150 nan 0.000 0.445 398 I N -0.554 119.932 120.570 -0.140 0.000 2.179 398 I HA -0.260 3.910 4.170 0.000 0.000 0.242 398 I C 2.303 178.363 176.117 -0.095 0.000 1.088 398 I CA 1.396 62.610 61.300 -0.142 0.000 1.357 398 I CB -0.381 37.532 38.000 -0.145 0.000 1.051 398 I HN 0.293 nan 8.210 nan 0.000 0.409 399 I N 0.044 120.624 120.570 0.016 0.000 2.179 399 I HA -0.260 3.910 4.170 0.000 0.000 0.242 399 I C 2.524 178.652 176.117 0.017 0.000 1.088 399 I CA 1.239 62.547 61.300 0.013 0.000 1.357 399 I CB -0.399 37.608 38.000 0.010 0.000 1.051 399 I HN 0.002 nan 8.210 nan 0.000 0.409 400 V N 1.011 120.924 119.914 -0.001 0.000 2.343 400 V HA -0.201 3.919 4.120 0.000 0.000 0.247 400 V C 1.623 177.825 176.094 0.180 0.000 1.051 400 V CA 1.352 63.690 62.300 0.063 0.000 1.036 400 V CB -1.065 30.727 31.823 -0.051 0.000 0.654 400 V HN 0.447 nan 8.190 nan 0.000 0.451 404 F N 2.871 122.900 119.950 0.132 0.000 2.202 404 F HA -0.190 4.337 4.527 0.000 0.000 0.301 404 F C 2.541 178.295 175.800 -0.076 0.000 1.082 404 F CA 2.252 60.203 58.000 -0.083 0.000 1.313 404 F CB 0.043 39.042 39.000 -0.002 0.000 1.024 404 F HN 0.299 nan 8.300 nan 0.000 0.495 405 S N -0.386 115.397 115.700 0.138 0.000 2.474 405 S HA -0.189 4.281 4.470 0.000 0.000 0.235 405 S C 1.095 175.702 174.600 0.011 0.000 0.997 405 S CA 0.854 59.111 58.200 0.095 0.000 0.949 405 S CB -0.541 62.805 63.200 0.243 0.000 0.766 405 S HN 0.653 nan 8.310 nan 0.000 0.517 406 Q N 0.307 120.111 119.800 0.007 0.000 2.480 406 Q HA -0.164 4.176 4.340 0.000 0.000 0.265 406 Q C -0.742 175.283 176.000 0.041 0.000 1.072 406 Q CA 0.901 56.703 55.803 -0.002 0.000 1.018 406 Q CB -1.795 26.894 28.738 -0.082 0.000 1.433 406 Q HN 0.737 nan 8.270 nan 0.000 0.513 407 E N 0.100 120.355 120.200 0.092 0.000 2.392 407 E HA -0.047 4.303 4.350 0.000 0.000 0.264 407 E C 0.548 177.176 176.600 0.048 0.000 1.024 407 E CA 0.090 56.523 56.400 0.055 0.000 0.903 407 E CB 0.614 30.341 29.700 0.045 0.000 0.963 407 E HN 0.182 nan 8.360 nan 0.000 0.432 408 D N 0.977 121.380 120.400 0.005 0.000 2.224 408 D HA -0.084 4.556 4.640 0.000 0.000 0.205 408 D C 0.989 177.303 176.300 0.023 0.000 0.965 408 D CA 0.401 54.411 54.000 0.017 0.000 0.852 408 D CB 0.195 40.995 40.800 -0.000 0.000 0.947 408 D HN 0.505 nan 8.370 nan 0.000 0.494 412 K N 1.711 122.194 120.400 0.138 0.000 2.439 412 K HA 0.209 4.529 4.320 0.000 0.000 0.197 412 K C 1.591 178.290 176.600 0.165 0.000 1.041 412 K CA 1.180 57.537 56.287 0.117 0.000 0.970 412 K CB 0.027 32.572 32.500 0.074 0.000 0.773 412 K HN 0.413 nan 8.250 nan 0.000 0.479 413 A N 0.864 123.837 122.820 0.255 0.000 2.251 413 A HA 0.077 4.397 4.320 0.000 0.000 0.209 413 A C 0.766 178.667 177.584 0.529 0.000 1.187 413 A CA -0.145 52.095 52.037 0.339 0.000 0.823 413 A CB 0.137 19.293 19.000 0.259 0.000 0.846 413 A HN -0.036 nan 8.150 nan 0.000 0.486 414 V N 2.267 122.434 119.914 0.421 0.000 2.585 414 V HA 0.133 4.253 4.120 0.000 0.000 0.296 414 V C 0.192 176.316 176.094 0.050 0.000 1.035 414 V CA 0.120 62.447 62.300 0.045 0.000 1.084 414 V CB 0.262 31.951 31.823 -0.223 0.000 0.953 414 V HN 0.403 nan 8.190 nan 0.000 0.483 415 R N 3.547 124.098 120.500 0.084 0.000 2.437 415 R HA 0.664 5.004 4.340 0.000 0.000 0.310 415 R C 0.399 176.731 176.300 0.054 0.000 0.955 415 R CA 0.317 56.478 56.100 0.102 0.000 0.851 415 R CB 1.399 31.799 30.300 0.167 0.000 1.161 415 R HN 1.120 nan 8.270 nan 0.000 0.446 416 G N 2.678 111.481 108.800 0.006 0.000 2.760 416 G HA2 -0.217 3.744 3.960 0.000 0.000 0.246 416 G HA3 -0.217 3.744 3.960 0.000 0.000 0.246 416 G C -1.050 173.808 174.900 -0.070 0.000 1.359 416 G CA -0.711 44.379 45.100 -0.016 0.000 0.861 416 G HN 0.490 nan 8.290 nan 0.000 0.541 417 D N -0.298 120.060 120.400 -0.071 0.000 2.294 417 D HA 0.562 5.202 4.640 0.000 0.000 0.250 417 D C 0.579 176.808 176.300 -0.119 0.000 1.058 417 D CA -0.146 53.801 54.000 -0.088 0.000 0.950 417 D CB 1.181 41.939 40.800 -0.069 0.000 1.158 417 D HN 0.450 nan 8.370 nan 0.000 0.453 418 L N 2.535 123.700 121.223 -0.097 0.000 2.264 418 L HA 0.336 4.676 4.340 0.000 0.000 0.287 418 L C 0.638 177.464 176.870 -0.072 0.000 1.039 418 L CA -0.319 54.484 54.840 -0.062 0.000 0.829 418 L CB 0.414 42.487 42.059 0.023 0.000 1.211 418 L HN 0.121 nan 8.230 nan 0.000 0.427 419 N N 3.012 121.575 118.700 -0.228 0.000 2.351 419 N HA 0.205 4.945 4.740 0.000 0.000 0.254 419 N C -0.395 175.000 175.510 -0.192 0.000 1.241 419 N CA -0.132 52.805 53.050 -0.188 0.000 0.883 419 N CB 0.561 38.929 38.487 -0.198 0.000 1.202 419 N HN 0.321 nan 8.380 nan 0.000 0.512 420 F N 0.616 120.572 119.950 0.010 0.000 2.471 420 F HA 0.192 4.719 4.527 -0.000 0.000 0.353 420 F C 1.027 176.836 175.800 0.015 0.000 1.113 420 F CA -0.126 57.883 58.000 0.015 0.000 1.262 420 F CB 0.821 39.837 39.000 0.026 0.000 1.146 420 F HN -0.291 nan 8.300 nan 0.000 0.578 421 V N 3.080 123.118 119.914 0.208 0.000 3.001 421 V HA 0.309 4.429 4.120 0.000 0.000 0.314 421 V C -0.251 175.905 176.094 0.104 0.000 1.099 421 V CA -1.166 61.202 62.300 0.113 0.000 0.989 421 V CB 2.229 34.087 31.823 0.060 0.000 1.040 421 V HN 0.869 nan 8.190 nan 0.000 0.434 426 Q N 0.444 120.255 119.800 0.019 0.000 2.230 426 Q HA 0.366 4.706 4.340 0.000 0.000 0.248 426 Q C -0.162 175.858 176.000 0.033 0.000 0.915 426 Q CA -0.435 55.380 55.803 0.021 0.000 0.900 426 Q CB 1.828 30.575 28.738 0.016 0.000 1.229 426 Q HN 0.099 nan 8.270 nan 0.000 0.439 427 R N 2.305 122.827 120.500 0.035 0.000 2.298 427 R HA 0.225 4.565 4.340 0.000 0.000 0.310 427 R C -0.659 175.680 176.300 0.064 0.000 1.068 427 R CA -0.228 55.903 56.100 0.051 0.000 0.957 427 R CB 0.262 30.587 30.300 0.041 0.000 1.003 427 R HN 0.582 nan 8.270 nan 0.000 0.454 428 L N 3.135 124.414 121.223 0.093 0.000 2.476 428 L HA 0.066 4.406 4.340 0.000 0.000 0.264 428 L C 0.617 177.558 176.870 0.118 0.000 1.224 428 L CA -0.323 54.579 54.840 0.103 0.000 0.821 428 L CB 0.266 42.405 42.059 0.134 0.000 1.101 428 L HN 0.753 nan 8.230 nan 0.000 0.488 429 N N 0.458 119.245 118.700 0.144 0.000 2.513 429 N HA 0.319 5.059 4.740 0.000 0.000 0.274 429 N C -2.615 172.988 175.510 0.156 0.000 1.189 429 N CA -1.190 51.946 53.050 0.144 0.000 0.975 429 N CB 0.144 38.725 38.487 0.156 0.000 1.157 429 N HN 0.206 nan 8.380 nan 0.000 0.465 433 Q N 1.373 121.274 119.800 0.167 0.000 2.020 433 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 433 Q C 1.773 177.820 176.000 0.078 0.000 0.982 433 Q CA 1.852 57.744 55.803 0.148 0.000 0.838 433 Q CB -0.046 28.793 28.738 0.169 0.000 0.899 433 Q HN 0.514 nan 8.270 nan 0.000 0.423 434 L N -0.390 120.890 121.223 0.095 0.000 2.093 434 L HA -0.129 4.211 4.340 0.000 0.000 0.208 434 L C 2.207 179.171 176.870 0.156 0.000 1.085 434 L CA 0.527 55.432 54.840 0.109 0.000 0.755 434 L CB -0.450 41.742 42.059 0.221 0.000 0.904 434 L HN 0.287 nan 8.230 nan 0.000 0.435 435 L N -0.374 120.929 121.223 0.132 0.000 2.017 435 L HA -0.184 4.156 4.340 0.000 0.000 0.208 435 L C 2.816 179.650 176.870 -0.061 0.000 1.073 435 L CA 1.704 56.593 54.840 0.081 0.000 0.745 435 L CB -0.436 41.615 42.059 -0.014 0.000 0.894 435 L HN 0.103 nan 8.230 nan 0.000 0.432 436 R N -1.188 119.167 120.500 -0.242 0.000 2.092 436 R HA -0.205 4.136 4.340 0.000 0.000 0.231 436 R C 2.272 178.229 176.300 -0.572 0.000 1.119 436 R CA 1.605 57.379 56.100 -0.544 0.000 0.970 436 R CB -1.139 28.514 30.300 -1.079 0.000 0.864 436 R HN 0.594 nan 8.270 nan 0.000 0.440 437 H N 0.266 119.020 119.070 -0.526 0.000 2.319 437 H HA -0.130 4.427 4.556 0.000 0.000 0.299 437 H C 1.566 176.716 175.328 -0.297 0.000 1.092 437 H CA 1.999 57.889 56.048 -0.263 0.000 1.302 437 H CB -0.189 29.387 29.762 -0.310 0.000 1.373 437 H HN 0.051 nan 8.280 nan 0.000 0.497 438 F N 0.531 120.457 119.950 -0.039 0.000 2.367 438 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 438 F C 2.571 178.261 175.800 -0.183 0.000 1.094 438 F CA 0.839 58.766 58.000 -0.123 0.000 1.409 438 F CB -0.463 38.530 39.000 -0.011 0.000 1.064 438 F HN 0.280 nan 8.300 nan 0.000 0.528 439 Q N 0.071 119.860 119.800 -0.019 0.000 2.167 439 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 439 Q C 2.243 178.184 176.000 -0.099 0.000 0.970 439 Q CA 1.202 56.963 55.803 -0.071 0.000 0.855 439 Q CB -0.118 28.568 28.738 -0.087 0.000 0.911 439 Q HN 0.363 nan 8.270 nan 0.000 0.438 440 K N 0.280 120.603 120.400 -0.129 0.000 2.062 440 K HA -0.106 4.214 4.320 0.000 0.000 0.205 440 K C -0.191 176.342 176.600 -0.111 0.000 1.051 440 K CA 1.095 57.324 56.287 -0.097 0.000 0.941 440 K CB 0.402 32.876 32.500 -0.044 0.000 0.719 440 K HN -0.016 nan 8.250 nan 0.000 0.440 441 D N -1.675 118.626 120.400 -0.165 0.000 2.616 441 D HA 0.252 4.892 4.640 0.000 0.000 0.238 441 D C -0.717 175.512 176.300 -0.118 0.000 1.354 441 D CA -0.259 53.658 54.000 -0.140 0.000 0.970 441 D CB 1.820 42.546 40.800 -0.124 0.000 1.369 441 D HN 0.085 nan 8.370 nan 0.000 0.585 442 A N 3.927 126.625 122.820 -0.203 0.000 2.275 442 A HA 0.097 4.417 4.320 0.000 0.000 0.212 442 A C 1.812 179.172 177.584 -0.374 0.000 1.201 442 A CA 0.252 52.053 52.037 -0.393 0.000 0.843 442 A CB -0.046 18.420 19.000 -0.891 0.000 0.873 442 A HN 0.514 nan 8.150 nan 0.000 0.492 443 K N -0.225 120.082 120.400 -0.155 0.000 2.026 443 K HA -0.099 4.221 4.320 0.000 0.000 0.208 443 K C 1.775 178.411 176.600 0.059 0.000 1.048 443 K CA 1.636 57.901 56.287 -0.037 0.000 0.929 443 K CB -0.223 32.278 32.500 0.001 0.000 0.713 443 K HN 0.312 nan 8.250 nan 0.000 0.439 444 V N 1.674 121.646 119.914 0.096 0.000 2.343 444 V HA -0.239 3.882 4.120 0.000 0.000 0.247 444 V C 2.192 178.386 176.094 0.166 0.000 1.051 444 V CA 1.358 63.751 62.300 0.155 0.000 1.036 444 V CB -0.457 31.493 31.823 0.212 0.000 0.654 444 V HN 0.277 nan 8.190 nan 0.000 0.451 445 L N -0.469 120.822 121.223 0.113 0.000 1.989 445 L HA -0.158 4.183 4.340 0.000 0.000 0.211 445 L C 2.282 179.291 176.870 0.232 0.000 1.071 445 L CA 2.250 57.082 54.840 -0.014 0.000 0.749 445 L CB -0.739 41.073 42.059 -0.411 0.000 0.890 445 L HN 0.196 nan 8.230 nan 0.000 0.431 446 F N 0.065 120.000 119.950 -0.024 0.000 2.134 446 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 446 F C 2.597 178.435 175.800 0.062 0.000 1.097 446 F CA 1.294 59.283 58.000 -0.018 0.000 1.264 446 F CB -1.089 37.885 39.000 -0.043 0.000 1.001 446 F HN 0.317 nan 8.300 nan 0.000 0.479 447 Q N -0.752 119.206 119.800 0.264 0.000 2.451 447 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 447 Q C 1.061 177.154 176.000 0.155 0.000 0.947 447 Q CA 0.393 56.301 55.803 0.175 0.000 0.937 447 Q CB 0.000 28.818 28.738 0.133 0.000 1.025 447 Q HN 0.420 nan 8.270 nan 0.000 0.511 448 N N -0.996 117.818 118.700 0.190 0.000 2.171 448 N HA -0.016 4.724 4.740 0.000 0.000 0.212 448 N C 0.511 176.124 175.510 0.172 0.000 1.184 448 N CA -0.121 53.020 53.050 0.152 0.000 0.888 448 N CB 0.379 38.945 38.487 0.132 0.000 1.038 448 N HN 0.362 nan 8.380 nan 0.000 0.517 449 W N 2.373 123.687 121.300 0.024 0.000 2.409 449 W HA 0.021 4.681 4.660 0.000 0.000 0.299 449 W C 0.191 176.703 176.519 -0.011 0.000 1.203 449 W CA 1.903 59.248 57.345 0.001 0.000 1.298 449 W CB 0.338 29.793 29.460 -0.008 0.000 1.127 449 W HN -0.017 nan 8.180 nan 0.000 0.528 450 G N 1.674 110.562 108.800 0.146 0.000 3.014 450 G HA2 -0.023 3.938 3.960 0.000 0.000 0.683 450 G HA3 -0.023 3.938 3.960 0.000 0.000 0.683 450 G C -1.364 173.583 174.900 0.078 0.000 1.271 450 G CA -0.705 44.411 45.100 0.028 0.000 0.843 450 G HN -0.011 nan 8.290 nan 0.000 0.612 451 I N 1.395 121.979 120.570 0.024 0.000 2.437 451 I HA 0.627 4.797 4.170 0.000 0.000 0.298 451 I C 0.514 176.611 176.117 -0.035 0.000 0.984 451 I CA -0.620 60.676 61.300 -0.007 0.000 1.214 451 I CB 1.407 39.381 38.000 -0.042 0.000 1.365 451 I HN 0.879 nan 8.210 nan 0.000 0.469 452 E N 4.381 124.555 120.200 -0.045 0.000 2.340 452 E HA 0.407 4.757 4.350 0.000 0.000 0.273 452 E C -1.044 175.513 176.600 -0.072 0.000 0.891 452 E CA -0.815 55.565 56.400 -0.032 0.000 0.757 452 E CB 1.623 31.339 29.700 0.027 0.000 1.231 452 E HN 0.443 nan 8.360 nan 0.000 0.439 453 H N 2.071 121.147 119.070 0.010 0.000 2.848 453 H HA 0.196 4.753 4.556 0.000 0.000 0.341 453 H C 0.331 175.664 175.328 0.008 0.000 1.060 453 H CA 0.288 56.340 56.048 0.007 0.000 1.444 453 H CB 0.767 30.532 29.762 0.005 0.000 1.446 453 H HN 0.493 nan 8.280 nan 0.000 0.583 454 I N -0.591 120.044 120.570 0.109 0.000 2.707 454 I HA 0.229 4.399 4.170 0.000 0.000 0.309 454 I C 0.273 176.426 176.117 0.060 0.000 1.001 454 I CA -0.782 60.557 61.300 0.065 0.000 1.129 454 I CB 1.697 39.717 38.000 0.032 0.000 1.308 454 I HN 0.300 nan 8.210 nan 0.000 0.466 455 D N 1.374 121.798 120.400 0.040 0.000 2.271 455 D HA -0.030 4.610 4.640 0.000 0.000 0.206 455 D C -0.045 176.268 176.300 0.021 0.000 0.967 455 D CA 0.818 54.836 54.000 0.029 0.000 0.867 455 D CB -0.086 40.728 40.800 0.023 0.000 0.960 455 D HN 0.671 nan 8.370 nan 0.000 0.509 456 N N 0.447 119.158 118.700 0.019 0.000 2.648 456 N HA -0.148 4.592 4.740 0.000 0.000 0.265 456 N C -0.235 175.281 175.510 0.010 0.000 1.100 456 N CA 0.319 53.377 53.050 0.013 0.000 0.715 456 N CB -1.273 37.221 38.487 0.012 0.000 0.881 456 N HN 0.023 nan 8.380 nan 0.000 0.548 462 G N -0.192 108.592 108.800 -0.026 0.000 2.476 462 G HA2 0.650 4.610 3.960 0.000 0.000 0.286 462 G HA3 0.650 4.610 3.960 0.000 0.000 0.286 462 G C -0.801 174.066 174.900 -0.055 0.000 1.177 462 G CA -0.289 44.787 45.100 -0.039 0.000 0.870 462 G HN 1.775 nan 8.290 nan 0.000 0.528 463 V N 2.203 122.067 119.914 -0.083 0.000 2.588 463 V HA 0.596 4.716 4.120 0.000 0.000 0.304 463 V C -0.219 175.795 176.094 -0.133 0.000 1.042 463 V CA -0.857 61.379 62.300 -0.107 0.000 0.877 463 V CB 1.334 33.074 31.823 -0.138 0.000 0.996 463 V HN 0.627 nan 8.190 nan 0.000 0.425 464 L N 7.005 128.166 121.223 -0.103 0.000 2.439 464 L HA 0.479 4.819 4.340 0.000 0.000 0.259 464 L C -1.336 175.462 176.870 -0.121 0.000 1.129 464 L CA -1.675 53.110 54.840 -0.091 0.000 0.803 464 L CB 1.021 43.053 42.059 -0.044 0.000 1.161 464 L HN 0.448 nan 8.230 nan 0.000 0.462 465 P HA -0.122 nan 4.420 nan 0.000 0.223 465 P C -0.607 176.773 177.300 0.132 0.000 1.144 465 P CA 0.873 63.971 63.100 -0.004 0.000 0.783 465 P CB -0.140 31.605 31.700 0.075 0.000 0.771 469 P HA 0.628 nan 4.420 nan 0.000 0.279 469 P C -1.178 176.109 177.300 -0.021 0.000 1.252 469 P CA -0.482 62.603 63.100 -0.025 0.000 0.811 469 P CB 1.440 33.129 31.700 -0.019 0.000 1.035 470 S N -0.535 115.151 115.700 -0.023 0.000 2.533 470 S HA 0.382 4.852 4.470 0.000 0.000 0.271 470 S C 0.571 175.163 174.600 -0.012 0.000 1.143 470 S CA -0.285 57.905 58.200 -0.017 0.000 0.891 470 S CB 0.619 63.805 63.200 -0.024 0.000 1.105 470 S HN 0.521 nan 8.310 nan 0.000 0.468 471 T N 0.633 115.185 114.554 -0.004 0.000 3.107 471 T HA 0.381 4.732 4.350 0.000 0.000 0.249 471 T C 0.383 175.091 174.700 0.013 0.000 1.096 471 T CA 0.142 62.244 62.100 0.003 0.000 1.012 471 T CB -0.177 68.694 68.868 0.005 0.000 0.977 471 T HN 0.610 nan 8.240 nan 0.000 0.527 477 G N 3.754 112.651 108.800 0.162 0.000 2.189 477 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 477 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 477 G C -0.042 174.918 174.900 0.100 0.000 0.975 477 G CA 0.530 45.716 45.100 0.144 0.000 0.644 477 G HN 0.410 nan 8.290 nan 0.000 0.537 478 I N 1.180 121.786 120.570 0.060 0.000 2.312 478 I HA 0.537 4.707 4.170 0.000 0.000 0.290 478 I C 0.181 176.272 176.117 -0.043 0.000 1.008 478 I CA -0.595 60.685 61.300 -0.034 0.000 1.226 478 I CB 1.237 39.153 38.000 -0.141 0.000 1.371 478 I HN -0.021 nan 8.210 nan 0.000 0.468 479 R N 4.796 125.271 120.500 -0.042 0.000 2.740 479 R HA 0.641 4.981 4.340 0.000 0.000 0.282 479 R C -0.967 175.303 176.300 -0.051 0.000 0.969 479 R CA -0.974 55.103 56.100 -0.038 0.000 0.918 479 R CB 2.627 32.917 30.300 -0.016 0.000 1.175 479 R HN 0.265 nan 8.270 nan 0.000 0.464 480 V N 1.398 121.284 119.914 -0.047 0.000 2.370 480 V HA 0.221 4.341 4.120 0.000 0.000 0.283 480 V C 0.569 176.645 176.094 -0.030 0.000 1.023 480 V CA -0.543 61.731 62.300 -0.044 0.000 0.857 480 V CB 1.647 33.442 31.823 -0.046 0.000 0.985 480 V HN 0.764 nan 8.190 nan 0.000 0.443 481 S N 5.761 121.444 115.700 -0.028 0.000 2.528 481 S HA 0.327 4.798 4.470 0.000 0.000 0.277 481 S C 0.118 174.708 174.600 -0.017 0.000 1.297 481 S CA -0.438 57.751 58.200 -0.020 0.000 1.052 481 S CB 0.200 63.389 63.200 -0.019 0.000 0.917 481 S HN 0.621 nan 8.310 nan 0.000 0.492 482 K N 0.000 120.392 120.400 -0.013 0.000 2.780 482 K HA 0.000 4.320 4.320 0.000 0.000 0.191 482 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 482 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 482 K HN 0.000 nan 8.250 nan 0.000 0.543