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 3lvu_1_A DATA FIRST_RESID 311 DATA SEQUENCE SNAGXTGFVI NTRRAPFDDW RLREALLLAF NFEFINDTVT GGVXPRITSY DATA SEQUENCE FSGTDLAYRP GTASGREAEL LAPFAADLPP GTLEGYALPQ GDGTARNRTN DATA SEQUENCE LRRAAQFLEQ AGFRIEQGQL LGPDGAPLAL RFLLRQGDSD XQTVLEIYTR DATA SEQUENCE ALERLGIAAQ IEKVDNAQYT ARVAELDFDL TPFRRDLSLS PGNEQRLYWG DATA SEQUENCE SHSAGQPGTR NLXGAASPAI DAXIDRXLAA TTEDELTAAT RALDRVLTAG DATA SEQUENCE RYVIPIWR 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 311 S HA 0.000 nan 4.470 nan 0.000 0.327 311 S C 0.000 174.615 174.600 0.024 0.000 1.055 311 S CA 0.000 58.218 58.200 0.030 0.000 1.107 311 S CB 0.000 63.211 63.200 0.019 0.000 0.593 312 N N 2.569 121.289 118.700 0.033 0.000 2.205 312 N HA 0.053 4.793 4.740 0.000 0.000 0.186 312 N C 1.056 176.574 175.510 0.014 0.000 1.015 312 N CA 1.141 54.205 53.050 0.025 0.000 0.862 312 N CB -0.471 38.036 38.487 0.034 0.000 0.986 312 N HN 0.836 nan 8.380 nan 0.000 0.429 313 A N 0.071 122.916 122.820 0.041 0.000 2.483 313 A HA 0.506 4.826 4.320 0.000 0.000 0.238 313 A C 1.009 178.543 177.584 -0.084 0.000 1.070 313 A CA 0.668 52.702 52.037 -0.005 0.000 0.770 313 A CB -0.049 19.011 19.000 0.099 0.000 1.008 313 A HN 0.456 nan 8.150 nan 0.000 0.497 317 G N 1.414 109.955 108.800 -0.432 0.000 2.404 317 G HA2 0.451 4.411 3.960 0.000 0.000 0.253 317 G HA3 0.451 4.411 3.960 0.000 0.000 0.253 317 G C -2.340 172.084 174.900 -0.793 0.000 1.253 317 G CA -0.789 43.876 45.100 -0.725 0.000 0.917 317 G HN 0.531 nan 8.290 nan 0.000 0.480 318 F N 0.735 120.594 119.950 -0.151 0.000 2.375 318 F HA 0.625 5.153 4.527 0.000 0.000 0.361 318 F C 0.638 176.419 175.800 -0.031 0.000 1.117 318 F CA -0.782 57.187 58.000 -0.052 0.000 1.037 318 F CB 1.794 40.763 39.000 -0.052 0.000 1.192 318 F HN 0.318 nan 8.300 nan 0.000 0.452 319 V N 5.629 125.598 119.914 0.092 0.000 2.649 319 V HA 0.414 4.534 4.120 0.000 0.000 0.292 319 V C -0.074 176.098 176.094 0.131 0.000 1.055 319 V CA -0.425 61.844 62.300 -0.052 0.000 1.023 319 V CB 1.067 32.628 31.823 -0.436 0.000 0.992 319 V HN 0.598 nan 8.190 nan 0.000 0.480 320 I N 5.743 126.382 120.570 0.116 0.000 2.354 320 I HA 0.324 4.494 4.170 0.000 0.000 0.292 320 I C 0.174 176.337 176.117 0.077 0.000 0.989 320 I CA -0.458 60.896 61.300 0.090 0.000 1.188 320 I CB 1.393 39.465 38.000 0.119 0.000 1.342 320 I HN 0.576 nan 8.210 nan 0.000 0.457 321 N N 4.456 123.105 118.700 -0.085 0.000 2.434 321 N HA -0.022 4.718 4.740 0.000 0.000 0.273 321 N C 1.181 176.662 175.510 -0.047 0.000 1.210 321 N CA 0.055 52.969 53.050 -0.227 0.000 0.992 321 N CB 0.547 38.590 38.487 -0.740 0.000 1.355 321 N HN 0.713 nan 8.380 nan 0.000 0.495 322 T N 0.515 115.108 114.554 0.065 0.000 3.163 322 T HA 0.016 4.366 4.350 0.000 0.000 0.260 322 T C 1.360 176.118 174.700 0.095 0.000 1.156 322 T CA 0.665 62.854 62.100 0.148 0.000 1.072 322 T CB -0.055 68.946 68.868 0.221 0.000 0.937 322 T HN 0.409 nan 8.240 nan 0.000 0.528 323 R N 0.323 120.835 120.500 0.020 0.000 2.240 323 R HA 0.220 4.560 4.340 0.000 0.000 0.203 323 R C 1.302 177.612 176.300 0.017 0.000 1.011 323 R CA 0.206 56.308 56.100 0.003 0.000 1.007 323 R CB 0.075 30.346 30.300 -0.048 0.000 0.911 323 R HN 0.303 nan 8.270 nan 0.000 0.468 324 R N 1.361 121.892 120.500 0.052 0.000 2.246 324 R HA 0.344 4.684 4.340 0.000 0.000 0.332 324 R C -0.962 175.445 176.300 0.178 0.000 0.974 324 R CA -0.301 55.856 56.100 0.095 0.000 0.837 324 R CB 1.094 31.441 30.300 0.079 0.000 1.145 324 R HN 0.012 nan 8.270 nan 0.000 0.467 325 A N 5.405 128.268 122.820 0.071 0.000 2.498 325 A HA 0.194 4.514 4.320 0.000 0.000 0.239 325 A C -1.701 175.841 177.584 -0.071 0.000 1.068 325 A CA -0.929 51.110 52.037 0.003 0.000 0.766 325 A CB 0.130 19.114 19.000 -0.027 0.000 1.003 325 A HN 0.769 nan 8.150 nan 0.000 0.497 326 P HA 0.185 nan 4.420 nan 0.000 0.263 326 P C 0.181 177.359 177.300 -0.204 0.000 1.448 326 P CA 0.040 63.024 63.100 -0.193 0.000 0.983 326 P CB -0.009 31.607 31.700 -0.140 0.000 1.481 327 F N 1.985 121.969 119.950 0.057 0.000 2.641 327 F HA -0.100 4.428 4.527 0.000 0.000 0.298 327 F C 1.846 177.680 175.800 0.056 0.000 1.146 327 F CA 1.007 59.036 58.000 0.047 0.000 1.464 327 F CB -0.822 38.193 39.000 0.025 0.000 1.101 327 F HN 0.048 nan 8.300 nan 0.000 0.585 328 D N -1.123 119.374 120.400 0.160 0.000 2.347 328 D HA -0.120 4.521 4.640 0.000 0.000 0.215 328 D C 0.324 176.698 176.300 0.123 0.000 0.976 328 D CA 0.354 54.436 54.000 0.137 0.000 0.884 328 D CB -0.527 40.330 40.800 0.096 0.000 0.915 328 D HN 0.160 nan 8.370 nan 0.000 0.526 329 D N 1.213 121.661 120.400 0.081 0.000 2.313 329 D HA -0.037 4.603 4.640 0.000 0.000 0.239 329 D C 1.469 177.772 176.300 0.004 0.000 1.142 329 D CA -0.720 53.300 54.000 0.032 0.000 0.847 329 D CB 0.361 41.155 40.800 -0.011 0.000 1.082 329 D HN 0.269 nan 8.370 nan 0.000 0.480 330 W N 5.142 126.441 121.300 -0.002 0.000 2.364 330 W HA -0.139 4.521 4.660 0.000 0.000 0.281 330 W C 0.883 177.350 176.519 -0.087 0.000 1.219 330 W CA 0.064 57.370 57.345 -0.066 0.000 1.220 330 W CB -0.523 28.876 29.460 -0.102 0.000 1.127 330 W HN 0.361 nan 8.180 nan 0.000 0.556 331 R N 0.553 120.440 120.500 -1.022 0.000 2.115 331 R HA -0.107 4.233 4.340 0.000 0.000 0.226 331 R C 2.434 178.472 176.300 -0.435 0.000 1.100 331 R CA 1.455 56.963 56.100 -0.987 0.000 0.980 331 R CB -0.688 29.127 30.300 -0.808 0.000 0.875 331 R HN 0.132 nan 8.270 nan 0.000 0.445 332 L N 1.324 122.382 121.223 -0.276 0.000 2.056 332 L HA -0.121 4.219 4.340 0.000 0.000 0.207 332 L C 1.949 178.755 176.870 -0.108 0.000 1.078 332 L CA 1.706 56.407 54.840 -0.231 0.000 0.749 332 L CB -0.232 41.706 42.059 -0.202 0.000 0.901 332 L HN -0.019 nan 8.230 nan 0.000 0.433 333 R N -0.547 119.932 120.500 -0.035 0.000 2.092 333 R HA -0.175 4.165 4.340 0.000 0.000 0.231 333 R C 2.146 178.445 176.300 -0.002 0.000 1.119 333 R CA 1.261 57.389 56.100 0.047 0.000 0.970 333 R CB -0.359 29.986 30.300 0.075 0.000 0.864 333 R HN 0.393 nan 8.270 nan 0.000 0.440 334 E N 1.350 121.481 120.200 -0.114 0.000 2.077 334 E HA -0.138 4.212 4.350 0.000 0.000 0.193 334 E C 1.853 178.353 176.600 -0.168 0.000 0.989 334 E CA 1.644 57.917 56.400 -0.212 0.000 0.800 334 E CB -0.168 29.159 29.700 -0.622 0.000 0.746 334 E HN 0.292 nan 8.360 nan 0.000 0.452 335 A N 0.539 123.261 122.820 -0.162 0.000 1.902 335 A HA -0.135 4.185 4.320 0.000 0.000 0.217 335 A C 2.344 179.981 177.584 0.088 0.000 1.181 335 A CA 1.479 53.513 52.037 -0.006 0.000 0.623 335 A CB -0.773 18.197 19.000 -0.049 0.000 0.818 335 A HN 0.353 nan 8.150 nan 0.000 0.443 336 L N -0.914 120.375 121.223 0.110 0.000 2.083 336 L HA -0.174 4.166 4.340 0.000 0.000 0.209 336 L C 2.573 179.641 176.870 0.329 0.000 1.083 336 L CA 1.013 56.017 54.840 0.273 0.000 0.752 336 L CB -0.492 41.739 42.059 0.288 0.000 0.899 336 L HN 0.378 nan 8.230 nan 0.000 0.433 337 L N -0.696 120.646 121.223 0.197 0.000 2.056 337 L HA -0.211 4.129 4.340 0.000 0.000 0.207 337 L C 2.468 179.473 176.870 0.225 0.000 1.078 337 L CA 1.073 56.022 54.840 0.182 0.000 0.749 337 L CB -0.286 41.854 42.059 0.135 0.000 0.901 337 L HN 0.227 nan 8.230 nan 0.000 0.433 338 L N -0.595 120.742 121.223 0.190 0.000 2.083 338 L HA -0.171 4.169 4.340 0.000 0.000 0.209 338 L C 2.686 179.694 176.870 0.229 0.000 1.083 338 L CA 1.094 56.049 54.840 0.193 0.000 0.752 338 L CB -0.624 41.542 42.059 0.179 0.000 0.899 338 L HN 0.224 nan 8.230 nan 0.000 0.433 339 A N -0.757 122.234 122.820 0.284 0.000 2.119 339 A HA -0.122 4.198 4.320 0.000 0.000 0.217 339 A C 0.967 178.825 177.584 0.455 0.000 1.153 339 A CA 0.196 52.435 52.037 0.337 0.000 0.692 339 A CB -0.487 18.723 19.000 0.348 0.000 0.799 339 A HN 0.276 nan 8.150 nan 0.000 0.458 340 F N 1.655 121.755 119.950 0.249 0.000 2.434 340 F HA 0.313 4.841 4.527 0.000 0.000 0.358 340 F C 0.340 176.207 175.800 0.113 0.000 1.136 340 F CA -1.120 56.880 58.000 -0.001 0.000 1.157 340 F CB 0.275 39.082 39.000 -0.321 0.000 1.167 340 F HN 0.107 nan 8.300 nan 0.000 0.539 341 N N 6.702 125.283 118.700 -0.199 0.000 2.868 341 N HA -0.049 4.692 4.740 0.000 0.000 0.252 341 N C 0.850 176.305 175.510 -0.093 0.000 1.130 341 N CA -0.055 52.979 53.050 -0.026 0.000 1.026 341 N CB -0.380 38.134 38.487 0.046 0.000 1.335 341 N HN 0.701 nan 8.380 nan 0.000 0.516 342 F N 2.732 122.665 119.950 -0.029 0.000 2.126 342 F HA -0.143 4.384 4.527 0.000 0.000 0.299 342 F C 1.533 177.389 175.800 0.093 0.000 1.096 342 F CA 1.598 59.643 58.000 0.074 0.000 1.255 342 F CB 0.364 39.524 39.000 0.267 0.000 0.997 342 F HN 0.369 nan 8.300 nan 0.000 0.479 343 E N -0.236 120.018 120.200 0.089 0.000 2.106 343 E HA -0.168 4.182 4.350 0.000 0.000 0.192 343 E C 1.901 178.469 176.600 -0.054 0.000 0.984 343 E CA 1.460 57.868 56.400 0.014 0.000 0.806 343 E CB -0.695 29.096 29.700 0.151 0.000 0.750 343 E HN 0.526 nan 8.360 nan 0.000 0.458 344 F N 0.510 120.380 119.950 -0.134 0.000 2.163 344 F HA -0.018 4.509 4.527 0.000 0.000 0.297 344 F C 1.770 177.467 175.800 -0.172 0.000 1.094 344 F CA 1.011 58.934 58.000 -0.129 0.000 1.290 344 F CB -0.107 38.837 39.000 -0.094 0.000 1.017 344 F HN -0.058 nan 8.300 nan 0.000 0.483 345 I N 0.396 120.757 120.570 -0.348 0.000 2.226 345 I HA -0.313 3.858 4.170 0.000 0.000 0.245 345 I C 2.180 178.088 176.117 -0.348 0.000 1.100 345 I CA 1.634 62.699 61.300 -0.391 0.000 1.374 345 I CB -0.608 37.211 38.000 -0.303 0.000 1.057 345 I HN 0.199 nan 8.210 nan 0.000 0.413 346 N N 0.910 119.338 118.700 -0.455 0.000 2.142 346 N HA -0.198 4.542 4.740 0.000 0.000 0.186 346 N C 1.471 176.735 175.510 -0.409 0.000 1.023 346 N CA 1.461 54.208 53.050 -0.506 0.000 0.852 346 N CB -0.089 37.900 38.487 -0.830 0.000 0.998 346 N HN 0.168 nan 8.380 nan 0.000 0.424 347 D N -0.981 119.214 120.400 -0.341 0.000 2.123 347 D HA -0.112 4.528 4.640 0.000 0.000 0.196 347 D C 1.604 177.716 176.300 -0.313 0.000 0.992 347 D CA 1.368 55.208 54.000 -0.267 0.000 0.833 347 D CB -0.590 40.099 40.800 -0.184 0.000 0.954 347 D HN 0.323 nan 8.370 nan 0.000 0.455 348 T N -0.113 114.179 114.554 -0.436 0.000 2.851 348 T HA -0.017 4.333 4.350 0.000 0.000 0.262 348 T C 2.129 176.659 174.700 -0.283 0.000 1.043 348 T CA 0.557 62.415 62.100 -0.404 0.000 1.140 348 T CB 0.009 68.517 68.868 -0.600 0.000 0.872 348 T HN -0.021 nan 8.240 nan 0.000 0.446 349 V N 0.567 120.310 119.914 -0.285 0.000 3.174 349 V HA 0.073 4.193 4.120 0.000 0.000 0.254 349 V C 2.208 178.103 176.094 -0.333 0.000 1.120 349 V CA 1.242 63.406 62.300 -0.226 0.000 1.114 349 V CB -0.015 31.766 31.823 -0.069 0.000 0.756 349 V HN 0.417 nan 8.190 nan 0.000 0.467 350 T N -1.205 113.088 114.554 -0.435 0.000 2.975 350 T HA 0.330 4.681 4.350 0.000 0.000 0.261 350 T C 1.395 175.903 174.700 -0.320 0.000 0.984 350 T CA 0.769 62.573 62.100 -0.493 0.000 0.911 350 T CB 0.776 69.169 68.868 -0.792 0.000 1.127 350 T HN 0.595 nan 8.240 nan 0.000 0.514 351 G N 1.306 109.949 108.800 -0.261 0.000 2.162 351 G HA2 -0.097 3.863 3.960 0.000 0.000 0.260 351 G HA3 -0.097 3.863 3.960 0.000 0.000 0.260 351 G C 1.057 175.856 174.900 -0.169 0.000 0.976 351 G CA 0.522 45.510 45.100 -0.187 0.000 0.655 351 G HN 1.395 nan 8.290 nan 0.000 0.533 352 G N -2.314 106.359 108.800 -0.212 0.000 2.143 352 G HA2 0.076 4.037 3.960 0.000 0.000 0.249 352 G HA3 0.076 4.037 3.960 0.000 0.000 0.249 352 G C 1.118 175.958 174.900 -0.100 0.000 0.981 352 G CA 1.531 46.538 45.100 -0.154 0.000 0.665 352 G HN 2.308 nan 8.290 nan 0.000 0.528 356 R N 0.843 121.343 120.500 0.000 0.000 2.594 356 R HA 0.428 4.768 4.340 0.000 0.000 0.272 356 R C 0.175 176.338 176.300 -0.227 0.000 1.074 356 R CA -0.465 55.374 56.100 -0.435 0.000 1.105 356 R CB 0.280 29.924 30.300 -1.093 0.000 1.008 356 R HN 0.399 nan 8.270 nan 0.000 0.472 357 I N 3.492 123.925 120.570 -0.228 0.000 2.452 357 I HA -0.026 4.144 4.170 0.000 0.000 0.287 357 I C 1.480 177.467 176.117 -0.217 0.000 1.079 357 I CA 0.250 61.438 61.300 -0.188 0.000 1.387 357 I CB 1.450 39.326 38.000 -0.206 0.000 1.404 357 I HN 0.807 nan 8.210 nan 0.000 0.522 358 T N 0.254 114.712 114.554 -0.161 0.000 3.022 358 T HA 0.208 4.558 4.350 0.000 0.000 0.250 358 T C 0.490 175.145 174.700 -0.075 0.000 1.060 358 T CA 0.197 62.217 62.100 -0.135 0.000 1.013 358 T CB 0.105 68.893 68.868 -0.133 0.000 0.982 358 T HN 0.676 nan 8.240 nan 0.000 0.508 359 S N -1.084 114.569 115.700 -0.079 0.000 2.683 359 S HA 0.450 4.920 4.470 0.000 0.000 0.269 359 S C -0.290 174.267 174.600 -0.072 0.000 1.165 359 S CA -0.882 57.338 58.200 0.033 0.000 0.840 359 S CB 0.076 63.397 63.200 0.202 0.000 1.169 359 S HN -0.065 nan 8.310 nan 0.000 0.490 360 Y N -0.183 120.114 120.300 -0.005 0.000 2.314 360 Y HA 0.279 4.829 4.550 0.000 0.000 0.293 360 Y C 1.208 176.899 175.900 -0.349 0.000 1.129 360 Y CA 1.283 59.267 58.100 -0.193 0.000 1.201 360 Y CB -0.149 38.125 38.460 -0.310 0.000 0.999 360 Y HN 0.613 nan 8.280 nan 0.000 0.541 361 F N -0.403 119.654 119.950 0.178 0.000 2.772 361 F HA 0.212 4.739 4.527 0.000 0.000 0.302 361 F C 0.873 176.702 175.800 0.048 0.000 1.136 361 F CA -0.948 57.120 58.000 0.114 0.000 1.322 361 F CB -0.342 38.731 39.000 0.122 0.000 0.967 361 F HN -0.236 nan 8.300 nan 0.000 0.513 362 S N -0.372 115.393 115.700 0.108 0.000 2.573 362 S HA 0.411 4.881 4.470 0.000 0.000 0.277 362 S C 1.413 176.034 174.600 0.036 0.000 1.346 362 S CA 0.173 58.392 58.200 0.032 0.000 1.034 362 S CB 1.085 64.260 63.200 -0.041 0.000 0.879 362 S HN 0.858 nan 8.310 nan 0.000 0.528 363 G N 0.696 109.506 108.800 0.018 0.000 2.148 363 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 363 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 363 G C 0.229 175.156 174.900 0.045 0.000 0.981 363 G CA 0.706 45.819 45.100 0.021 0.000 0.670 363 G HN 1.833 nan 8.290 nan 0.000 0.528 364 T N -4.063 110.534 114.554 0.071 0.000 2.864 364 T HA 0.612 4.963 4.350 0.000 0.000 0.289 364 T C 0.429 175.165 174.700 0.061 0.000 1.082 364 T CA 0.432 62.581 62.100 0.083 0.000 1.009 364 T CB 2.034 70.989 68.868 0.146 0.000 1.234 364 T HN -0.097 nan 8.240 nan 0.000 0.526 365 D N -0.501 119.927 120.400 0.046 0.000 2.350 365 D HA 0.070 4.710 4.640 0.000 0.000 0.216 365 D C 1.458 177.765 176.300 0.011 0.000 0.968 365 D CA 0.680 54.695 54.000 0.024 0.000 0.894 365 D CB -0.292 40.517 40.800 0.015 0.000 0.909 365 D HN 0.542 nan 8.370 nan 0.000 0.520 366 L N -0.385 120.848 121.223 0.016 0.000 2.567 366 L HA 0.313 4.654 4.340 0.000 0.000 0.225 366 L C 1.057 177.934 176.870 0.012 0.000 1.119 366 L CA -0.346 54.451 54.840 -0.072 0.000 0.871 366 L CB -0.254 41.639 42.059 -0.276 0.000 1.036 366 L HN -0.043 nan 8.230 nan 0.000 0.459 367 A N 0.596 123.478 122.820 0.103 0.000 2.462 367 A HA 0.142 4.462 4.320 0.000 0.000 0.243 367 A C -0.178 177.455 177.584 0.083 0.000 1.076 367 A CA -0.313 51.793 52.037 0.115 0.000 0.773 367 A CB -0.308 18.703 19.000 0.019 0.000 1.010 367 A HN 0.333 nan 8.150 nan 0.000 0.493 368 Y N 0.837 121.179 120.300 0.070 0.000 2.457 368 Y HA 0.532 5.082 4.550 0.000 0.000 0.341 368 Y C 0.351 176.273 175.900 0.038 0.000 1.240 368 Y CA -0.896 57.228 58.100 0.042 0.000 1.437 368 Y CB 0.400 38.887 38.460 0.046 0.000 1.328 368 Y HN 0.530 nan 8.280 nan 0.000 0.588 369 R N 3.777 124.377 120.500 0.166 0.000 2.298 369 R HA 0.393 4.734 4.340 0.000 0.000 0.310 369 R C -2.524 173.854 176.300 0.131 0.000 1.068 369 R CA -2.911 53.227 56.100 0.065 0.000 0.957 369 R CB -0.160 30.181 30.300 0.069 0.000 1.003 369 R HN 0.571 nan 8.270 nan 0.000 0.454 370 P HA 0.277 nan 4.420 nan 0.000 0.267 370 P C 0.069 177.432 177.300 0.105 0.000 1.200 370 P CA 0.388 63.531 63.100 0.070 0.000 0.772 370 P CB 0.737 32.428 31.700 -0.015 0.000 0.855 371 G N 0.995 109.873 108.800 0.130 0.000 2.549 371 G HA2 -0.103 3.857 3.960 0.000 0.000 0.404 371 G HA3 -0.103 3.857 3.960 0.000 0.000 0.404 371 G C -0.722 174.234 174.900 0.092 0.000 1.292 371 G CA -0.792 44.361 45.100 0.088 0.000 0.935 371 G HN 0.553 nan 8.290 nan 0.000 0.512 372 T N 1.302 115.892 114.554 0.061 0.000 2.928 372 T HA 0.506 4.856 4.350 0.000 0.000 0.305 372 T C 1.133 175.861 174.700 0.046 0.000 1.035 372 T CA 0.907 63.034 62.100 0.046 0.000 1.145 372 T CB 0.875 69.763 68.868 0.033 0.000 0.963 372 T HN 1.886 nan 8.240 nan 0.000 0.545 373 A N 3.804 126.643 122.820 0.032 0.000 2.520 373 A HA 0.478 4.798 4.320 0.000 0.000 0.245 373 A C 0.811 178.410 177.584 0.025 0.000 1.072 373 A CA -0.388 51.666 52.037 0.027 0.000 0.761 373 A CB -0.125 18.876 19.000 0.002 0.000 1.004 373 A HN 0.948 nan 8.150 nan 0.000 0.499 374 S N 1.753 117.471 115.700 0.029 0.000 2.667 374 S HA 0.897 5.367 4.470 0.000 0.000 0.292 374 S C 0.590 175.203 174.600 0.021 0.000 1.126 374 S CA 0.133 58.347 58.200 0.023 0.000 0.881 374 S CB 1.056 64.271 63.200 0.025 0.000 1.132 374 S HN 2.639 nan 8.310 nan 0.000 0.492 375 G N 2.068 110.877 108.800 0.016 0.000 2.566 375 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 375 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 375 G C 0.573 175.481 174.900 0.014 0.000 1.225 375 G CA 0.865 45.974 45.100 0.014 0.000 0.966 375 G HN 1.056 nan 8.290 nan 0.000 0.560 376 R N 0.627 121.134 120.500 0.013 0.000 2.096 376 R HA -0.004 4.336 4.340 0.000 0.000 0.235 376 R C 2.532 178.842 176.300 0.016 0.000 1.127 376 R CA 2.580 58.687 56.100 0.013 0.000 0.968 376 R CB -0.788 29.518 30.300 0.010 0.000 0.861 376 R HN 0.728 nan 8.270 nan 0.000 0.440 377 E N -0.664 119.546 120.200 0.017 0.000 2.077 377 E HA -0.193 4.157 4.350 0.000 0.000 0.193 377 E C 1.660 178.271 176.600 0.018 0.000 0.989 377 E CA 1.325 57.735 56.400 0.016 0.000 0.800 377 E CB -0.148 29.564 29.700 0.020 0.000 0.746 377 E HN 0.440 nan 8.360 nan 0.000 0.452 378 A N 1.089 123.919 122.820 0.017 0.000 1.898 378 A HA -0.212 4.108 4.320 0.000 0.000 0.216 378 A C 1.870 179.466 177.584 0.020 0.000 1.181 378 A CA 1.583 53.630 52.037 0.016 0.000 0.620 378 A CB -0.466 18.541 19.000 0.013 0.000 0.819 378 A HN 0.307 nan 8.150 nan 0.000 0.442 379 E N -0.053 120.157 120.200 0.018 0.000 2.077 379 E HA -0.161 4.189 4.350 0.000 0.000 0.193 379 E C 1.883 178.502 176.600 0.032 0.000 0.989 379 E CA 1.207 57.617 56.400 0.016 0.000 0.800 379 E CB -0.320 29.387 29.700 0.011 0.000 0.746 379 E HN 0.625 nan 8.360 nan 0.000 0.452 380 L N 0.411 121.662 121.223 0.047 0.000 2.141 380 L HA -0.152 4.188 4.340 0.000 0.000 0.209 380 L C 2.268 179.231 176.870 0.157 0.000 1.094 380 L CA 0.799 55.690 54.840 0.084 0.000 0.763 380 L CB -0.165 41.931 42.059 0.060 0.000 0.908 380 L HN 0.162 nan 8.230 nan 0.000 0.437 381 L N -1.052 120.242 121.223 0.118 0.000 2.375 381 L HA 0.034 4.374 4.340 0.000 0.000 0.215 381 L C 2.747 179.714 176.870 0.163 0.000 1.108 381 L CA 0.397 55.342 54.840 0.175 0.000 0.830 381 L CB -0.514 41.585 42.059 0.068 0.000 0.959 381 L HN 0.153 nan 8.230 nan 0.000 0.457 382 A N 1.113 123.969 122.820 0.060 0.000 1.940 382 A HA -0.124 4.196 4.320 0.000 0.000 0.219 382 A C -0.086 177.456 177.584 -0.071 0.000 1.176 382 A CA 1.524 53.560 52.037 -0.000 0.000 0.631 382 A CB -1.646 17.345 19.000 -0.016 0.000 0.814 382 A HN 0.270 nan 8.150 nan 0.000 0.446 383 P HA -0.078 nan 4.420 nan 0.000 0.222 383 P C 0.442 177.412 177.300 -0.549 0.000 1.147 383 P CA 0.866 63.706 63.100 -0.434 0.000 0.790 383 P CB -0.130 31.144 31.700 -0.710 0.000 0.780 384 F N -1.869 118.065 119.950 -0.027 0.000 2.664 384 F HA 0.363 4.890 4.527 0.000 0.000 0.303 384 F C 2.109 177.884 175.800 -0.042 0.000 1.092 384 F CA -0.155 57.825 58.000 -0.032 0.000 1.305 384 F CB -0.803 38.176 39.000 -0.036 0.000 1.054 384 F HN -0.150 nan 8.300 nan 0.000 0.565 385 A N 0.902 123.754 122.820 0.054 0.000 1.892 385 A HA -0.222 4.098 4.320 0.000 0.000 0.218 385 A C 2.487 180.074 177.584 0.006 0.000 1.188 385 A CA 2.143 54.193 52.037 0.022 0.000 0.631 385 A CB -1.123 17.874 19.000 -0.005 0.000 0.822 385 A HN 0.341 nan 8.150 nan 0.000 0.447 386 A N -0.846 121.975 122.820 0.002 0.000 2.019 386 A HA -0.137 4.183 4.320 0.000 0.000 0.219 386 A C 1.544 179.129 177.584 0.002 0.000 1.164 386 A CA 1.711 53.747 52.037 -0.002 0.000 0.644 386 A CB -0.316 18.682 19.000 -0.003 0.000 0.805 386 A HN 0.558 nan 8.150 nan 0.000 0.449 387 D N -0.930 119.486 120.400 0.026 0.000 2.398 387 D HA 0.213 4.853 4.640 0.000 0.000 0.210 387 D C 0.290 176.584 176.300 -0.010 0.000 1.094 387 D CA -0.094 53.922 54.000 0.026 0.000 0.839 387 D CB 0.216 41.061 40.800 0.075 0.000 0.963 387 D HN 0.353 nan 8.370 nan 0.000 0.506 388 L N 1.789 122.996 121.223 -0.028 0.000 2.464 388 L HA 0.184 4.524 4.340 0.000 0.000 0.264 388 L C -1.980 174.775 176.870 -0.192 0.000 1.199 388 L CA -1.518 53.267 54.840 -0.092 0.000 0.818 388 L CB -0.232 41.779 42.059 -0.080 0.000 1.102 388 L HN -0.324 nan 8.230 nan 0.000 0.473 389 P HA 0.081 nan 4.420 nan 0.000 0.265 389 P C -2.453 174.546 177.300 -0.502 0.000 1.193 389 P CA -0.761 62.079 63.100 -0.432 0.000 0.765 389 P CB -0.068 31.370 31.700 -0.436 0.000 0.823 390 P HA 0.046 nan 4.420 nan 0.000 0.266 390 P C 1.014 178.069 177.300 -0.409 0.000 1.195 390 P CA 1.259 63.993 63.100 -0.609 0.000 0.768 390 P CB 0.194 31.318 31.700 -0.960 0.000 0.838 391 G N 1.615 110.301 108.800 -0.191 0.000 2.199 391 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 391 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 391 G C 1.214 176.089 174.900 -0.041 0.000 0.982 391 G CA 0.622 45.693 45.100 -0.049 0.000 0.632 391 G HN 0.467 nan 8.290 nan 0.000 0.529 392 T N 1.030 115.502 114.554 -0.136 0.000 2.622 392 T HA -0.047 4.303 4.350 0.000 0.000 0.266 392 T C 2.438 177.080 174.700 -0.095 0.000 1.047 392 T CA 1.567 63.578 62.100 -0.149 0.000 1.159 392 T CB -0.198 68.557 68.868 -0.187 0.000 0.863 392 T HN 0.352 nan 8.240 nan 0.000 0.422 393 L N 0.276 121.460 121.223 -0.065 0.000 2.240 393 L HA 0.049 4.389 4.340 0.000 0.000 0.211 393 L C 2.563 179.430 176.870 -0.005 0.000 1.106 393 L CA 0.927 55.746 54.840 -0.034 0.000 0.793 393 L CB -0.449 41.596 42.059 -0.023 0.000 0.927 393 L HN 0.190 nan 8.230 nan 0.000 0.446 394 E N 0.500 120.702 120.200 0.003 0.000 2.204 394 E HA 0.044 4.394 4.350 0.000 0.000 0.194 394 E C 0.764 177.392 176.600 0.047 0.000 0.989 394 E CA 0.721 57.137 56.400 0.026 0.000 0.824 394 E CB 0.039 29.757 29.700 0.030 0.000 0.756 394 E HN 0.410 nan 8.360 nan 0.000 0.477 395 G N 0.485 109.323 108.800 0.063 0.000 3.017 395 G HA2 -0.207 3.753 3.960 0.000 0.000 0.680 395 G HA3 -0.207 3.753 3.960 0.000 0.000 0.680 395 G C -1.213 173.769 174.900 0.138 0.000 1.179 395 G CA -0.625 44.541 45.100 0.109 0.000 1.142 395 G HN 0.159 nan 8.290 nan 0.000 0.489 396 Y N 2.081 122.413 120.300 0.053 0.000 2.308 396 Y HA 0.709 5.259 4.550 0.000 0.000 0.329 396 Y C 0.291 176.285 175.900 0.156 0.000 1.111 396 Y CA 0.230 58.367 58.100 0.062 0.000 1.179 396 Y CB 1.459 39.911 38.460 -0.013 0.000 1.201 396 Y HN 1.240 nan 8.280 nan 0.000 0.483 397 A N 6.337 128.707 122.820 -0.751 0.000 2.475 397 A HA 0.586 4.906 4.320 0.000 0.000 0.301 397 A C -1.456 175.629 177.584 -0.831 0.000 1.059 397 A CA -0.992 50.727 52.037 -0.531 0.000 0.710 397 A CB 0.989 19.855 19.000 -0.222 0.000 1.288 397 A HN 0.856 nan 8.150 nan 0.000 0.408 398 L N 1.731 122.727 121.223 -0.379 0.000 2.506 398 L HA 0.193 4.534 4.340 0.000 0.000 0.281 398 L C -1.823 174.980 176.870 -0.112 0.000 1.228 398 L CA -1.146 53.596 54.840 -0.164 0.000 0.850 398 L CB 0.038 42.066 42.059 -0.052 0.000 1.110 398 L HN 0.471 nan 8.230 nan 0.000 0.496 399 P HA 0.106 nan 4.420 nan 0.000 0.268 399 P C -1.281 176.064 177.300 0.074 0.000 1.205 399 P CA -0.157 62.969 63.100 0.045 0.000 0.771 399 P CB 0.485 32.252 31.700 0.111 0.000 0.858 400 Q N 0.958 120.801 119.800 0.072 0.000 2.316 400 Q HA 0.539 4.879 4.340 0.000 0.000 0.264 400 Q C 0.591 176.656 176.000 0.108 0.000 0.987 400 Q CA -0.809 55.055 55.803 0.101 0.000 0.852 400 Q CB 2.117 30.898 28.738 0.073 0.000 1.287 400 Q HN 0.543 nan 8.270 nan 0.000 0.448 401 G N 0.978 109.858 108.800 0.134 0.000 2.653 401 G HA2 0.022 3.982 3.960 0.000 0.000 0.265 401 G HA3 0.022 3.982 3.960 0.000 0.000 0.265 401 G C 0.178 175.126 174.900 0.080 0.000 1.237 401 G CA -0.298 44.867 45.100 0.107 0.000 0.946 401 G HN 0.813 nan 8.290 nan 0.000 0.522 402 D N -2.443 117.990 120.400 0.055 0.000 2.328 402 D HA 0.205 4.845 4.640 0.000 0.000 0.221 402 D C 1.516 177.839 176.300 0.037 0.000 1.072 402 D CA 0.510 54.534 54.000 0.039 0.000 0.850 402 D CB -0.126 40.688 40.800 0.022 0.000 0.922 402 D HN 1.083 nan 8.370 nan 0.000 0.516 403 G N 0.012 108.844 108.800 0.054 0.000 2.143 403 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 403 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 403 G C 0.367 175.296 174.900 0.049 0.000 0.981 403 G CA 0.661 45.797 45.100 0.060 0.000 0.665 403 G HN 0.892 nan 8.290 nan 0.000 0.528 404 T N -4.312 110.245 114.554 0.005 0.000 2.887 404 T HA 0.840 5.190 4.350 0.000 0.000 0.292 404 T C 1.366 175.902 174.700 -0.272 0.000 1.087 404 T CA 0.404 62.459 62.100 -0.075 0.000 1.009 404 T CB 1.665 70.482 68.868 -0.085 0.000 1.203 404 T HN 1.356 nan 8.240 nan 0.000 0.518 405 A N 0.573 123.051 122.820 -0.570 0.000 1.969 405 A HA 0.075 4.395 4.320 0.000 0.000 0.218 405 A C 2.333 179.575 177.584 -0.569 0.000 1.169 405 A CA 1.372 52.703 52.037 -1.176 0.000 0.635 405 A CB -0.790 17.533 19.000 -1.129 0.000 0.810 405 A HN 0.725 nan 8.150 nan 0.000 0.445 406 R N -0.355 119.959 120.500 -0.309 0.000 2.093 406 R HA -0.050 4.290 4.340 0.000 0.000 0.224 406 R C 0.487 176.722 176.300 -0.109 0.000 1.101 406 R CA 0.981 56.977 56.100 -0.173 0.000 0.979 406 R CB -0.725 29.506 30.300 -0.115 0.000 0.877 406 R HN 0.473 nan 8.270 nan 0.000 0.441 407 N N -0.070 118.574 118.700 -0.093 0.000 2.725 407 N HA -0.210 4.531 4.740 0.000 0.000 0.251 407 N C 0.023 175.531 175.510 -0.002 0.000 1.031 407 N CA 0.871 53.902 53.050 -0.031 0.000 0.720 407 N CB -0.692 37.786 38.487 -0.015 0.000 0.930 407 N HN 0.386 nan 8.380 nan 0.000 0.543 408 R N -1.032 119.463 120.500 -0.009 0.000 2.083 408 R HA -0.099 4.241 4.340 0.000 0.000 0.237 408 R C 1.611 177.923 176.300 0.019 0.000 1.137 408 R CA 2.060 58.160 56.100 0.001 0.000 0.951 408 R CB -0.419 29.878 30.300 -0.006 0.000 0.851 408 R HN 0.336 nan 8.270 nan 0.000 0.434 409 T N 1.145 115.714 114.554 0.025 0.000 2.708 409 T HA -0.090 4.260 4.350 0.000 0.000 0.266 409 T C 1.492 176.227 174.700 0.058 0.000 1.037 409 T CA 1.445 63.567 62.100 0.036 0.000 1.146 409 T CB -0.257 68.633 68.868 0.036 0.000 0.865 409 T HN 0.230 nan 8.240 nan 0.000 0.435 410 N N 1.097 119.838 118.700 0.069 0.000 2.244 410 N HA 0.065 4.805 4.740 0.000 0.000 0.183 410 N C 1.787 177.361 175.510 0.107 0.000 1.016 410 N CA 0.654 53.765 53.050 0.101 0.000 0.866 410 N CB -0.470 38.083 38.487 0.110 0.000 0.980 410 N HN 0.342 nan 8.380 nan 0.000 0.430 411 L N 0.364 121.635 121.223 0.079 0.000 2.093 411 L HA -0.041 4.299 4.340 0.000 0.000 0.208 411 L C 2.313 179.220 176.870 0.061 0.000 1.085 411 L CA 0.859 55.742 54.840 0.072 0.000 0.755 411 L CB -0.152 41.935 42.059 0.048 0.000 0.904 411 L HN 0.103 nan 8.230 nan 0.000 0.435 412 R N -0.318 120.211 120.500 0.048 0.000 2.081 412 R HA -0.107 4.234 4.340 0.000 0.000 0.235 412 R C 2.441 178.765 176.300 0.041 0.000 1.131 412 R CA 1.150 57.270 56.100 0.033 0.000 0.960 412 R CB -0.199 30.113 30.300 0.021 0.000 0.856 412 R HN 0.313 nan 8.270 nan 0.000 0.436 413 R N 0.156 120.701 120.500 0.074 0.000 2.096 413 R HA -0.053 4.288 4.340 0.000 0.000 0.235 413 R C 2.318 178.738 176.300 0.199 0.000 1.127 413 R CA 1.300 57.463 56.100 0.105 0.000 0.968 413 R CB -0.340 30.068 30.300 0.179 0.000 0.861 413 R HN 0.203 nan 8.270 nan 0.000 0.440 414 A N 1.462 124.404 122.820 0.202 0.000 1.902 414 A HA -0.108 4.212 4.320 0.000 0.000 0.217 414 A C 2.406 180.063 177.584 0.122 0.000 1.181 414 A CA 1.665 53.827 52.037 0.209 0.000 0.623 414 A CB -0.599 18.487 19.000 0.143 0.000 0.818 414 A HN 0.383 nan 8.150 nan 0.000 0.443 415 A N -0.803 122.054 122.820 0.062 0.000 1.940 415 A HA -0.242 4.078 4.320 0.000 0.000 0.219 415 A C 2.186 179.772 177.584 0.004 0.000 1.176 415 A CA 1.928 53.976 52.037 0.019 0.000 0.631 415 A CB -0.565 18.442 19.000 0.011 0.000 0.814 415 A HN 0.684 nan 8.150 nan 0.000 0.446 416 Q N -1.604 118.185 119.800 -0.019 0.000 2.079 416 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 416 Q C 1.698 177.610 176.000 -0.146 0.000 0.974 416 Q CA 1.693 57.434 55.803 -0.104 0.000 0.840 416 Q CB -0.246 28.384 28.738 -0.180 0.000 0.898 416 Q HN 0.603 nan 8.270 nan 0.000 0.430 417 F N 0.490 120.410 119.950 -0.050 0.000 2.171 417 F HA -0.199 4.328 4.527 0.000 0.000 0.300 417 F C 1.949 177.670 175.800 -0.132 0.000 1.090 417 F CA 1.063 58.998 58.000 -0.108 0.000 1.293 417 F CB -0.226 38.692 39.000 -0.136 0.000 1.013 417 F HN 0.100 nan 8.300 nan 0.000 0.486 418 L N -0.430 120.811 121.223 0.030 0.000 2.046 418 L HA -0.199 4.141 4.340 0.000 0.000 0.208 418 L C 2.608 179.548 176.870 0.116 0.000 1.077 418 L CA 1.560 56.351 54.840 -0.082 0.000 0.747 418 L CB -0.709 41.226 42.059 -0.206 0.000 0.896 418 L HN 0.149 nan 8.230 nan 0.000 0.432 419 E N 0.478 120.713 120.200 0.058 0.000 2.077 419 E HA -0.253 4.097 4.350 0.000 0.000 0.193 419 E C 2.063 178.691 176.600 0.047 0.000 0.989 419 E CA 1.436 57.870 56.400 0.057 0.000 0.800 419 E CB 0.015 29.720 29.700 0.010 0.000 0.746 419 E HN 0.574 nan 8.360 nan 0.000 0.452 420 Q N -0.307 119.500 119.800 0.012 0.000 2.170 420 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 420 Q C 1.876 177.893 176.000 0.028 0.000 0.976 420 Q CA 1.358 57.159 55.803 -0.003 0.000 0.858 420 Q CB -0.072 28.634 28.738 -0.053 0.000 0.907 420 Q HN 0.275 nan 8.270 nan 0.000 0.433 421 A N -0.289 122.580 122.820 0.082 0.000 2.238 421 A HA 0.316 4.637 4.320 0.000 0.000 0.208 421 A C 1.382 179.024 177.584 0.098 0.000 1.177 421 A CA 0.738 52.843 52.037 0.112 0.000 0.804 421 A CB -0.219 18.904 19.000 0.205 0.000 0.823 421 A HN 0.452 nan 8.150 nan 0.000 0.482 422 G N -1.900 106.947 108.800 0.079 0.000 2.157 422 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 422 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 422 G C -0.071 174.756 174.900 -0.122 0.000 0.982 422 G CA -0.021 45.049 45.100 -0.050 0.000 0.650 422 G HN 0.297 nan 8.290 nan 0.000 0.527 423 F N 1.007 120.921 119.950 -0.061 0.000 2.429 423 F HA 0.696 5.223 4.527 0.000 0.000 0.348 423 F C 1.294 177.068 175.800 -0.043 0.000 1.109 423 F CA -0.094 57.871 58.000 -0.058 0.000 1.232 423 F CB 0.739 39.702 39.000 -0.062 0.000 1.157 423 F HN -0.016 nan 8.300 nan 0.000 0.564 424 R N 2.517 123.082 120.500 0.109 0.000 2.686 424 R HA 0.569 4.909 4.340 0.000 0.000 0.283 424 R C -1.353 174.979 176.300 0.054 0.000 0.978 424 R CA -1.051 55.082 56.100 0.055 0.000 0.897 424 R CB 2.365 32.670 30.300 0.008 0.000 1.192 424 R HN 0.531 nan 8.270 nan 0.000 0.457 425 I N 1.667 122.260 120.570 0.038 0.000 2.352 425 I HA 0.173 4.344 4.170 0.000 0.000 0.290 425 I C 0.184 176.310 176.117 0.015 0.000 1.036 425 I CA 0.295 61.611 61.300 0.027 0.000 1.336 425 I CB 0.906 38.918 38.000 0.020 0.000 1.407 425 I HN 0.382 nan 8.210 nan 0.000 0.497 426 E N 6.404 126.611 120.200 0.012 0.000 2.244 426 E HA 0.191 4.541 4.350 0.000 0.000 0.260 426 E C -0.934 175.668 176.600 0.004 0.000 0.884 426 E CA -0.541 55.862 56.400 0.004 0.000 0.777 426 E CB 0.946 30.645 29.700 -0.001 0.000 1.197 426 E HN 0.440 nan 8.360 nan 0.000 0.416 427 Q N 1.610 121.412 119.800 0.003 0.000 2.463 427 Q HA -0.238 4.102 4.340 0.000 0.000 0.299 427 Q C 0.592 176.594 176.000 0.004 0.000 1.353 427 Q CA 1.220 57.025 55.803 0.002 0.000 0.828 427 Q CB -2.094 26.644 28.738 0.001 0.000 1.157 427 Q HN 1.112 nan 8.270 nan 0.000 0.436 428 G N -0.523 108.280 108.800 0.005 0.000 2.175 428 G HA2 -0.366 3.595 3.960 0.000 0.000 0.265 428 G HA3 -0.366 3.595 3.960 0.000 0.000 0.265 428 G C 0.014 174.918 174.900 0.007 0.000 0.979 428 G CA 0.818 45.921 45.100 0.005 0.000 0.663 428 G HN 0.433 nan 8.290 nan 0.000 0.533 429 Q N -0.701 119.105 119.800 0.010 0.000 2.316 429 Q HA 0.660 5.000 4.340 0.000 0.000 0.264 429 Q C -0.492 175.523 176.000 0.024 0.000 0.987 429 Q CA -1.063 54.748 55.803 0.013 0.000 0.852 429 Q CB 1.462 30.206 28.738 0.010 0.000 1.287 429 Q HN 0.291 nan 8.270 nan 0.000 0.448 430 L N 5.142 126.386 121.223 0.034 0.000 2.278 430 L HA 0.337 4.677 4.340 0.000 0.000 0.287 430 L C -1.290 175.639 176.870 0.097 0.000 1.072 430 L CA 0.121 55.004 54.840 0.071 0.000 0.819 430 L CB 0.406 42.505 42.059 0.065 0.000 1.176 430 L HN 0.565 nan 8.230 nan 0.000 0.435 431 L N 5.450 126.722 121.223 0.082 0.000 2.305 431 L HA 0.473 4.813 4.340 0.000 0.000 0.281 431 L C 1.154 178.017 176.870 -0.012 0.000 1.085 431 L CA -0.510 54.346 54.840 0.026 0.000 0.813 431 L CB 0.862 42.910 42.059 -0.018 0.000 1.157 431 L HN 0.735 nan 8.230 nan 0.000 0.436 432 G N 2.561 111.282 108.800 -0.132 0.000 2.667 432 G HA2 0.162 4.122 3.960 0.000 0.000 0.250 432 G HA3 0.162 4.122 3.960 0.000 0.000 0.250 432 G C -1.764 172.801 174.900 -0.559 0.000 1.212 432 G CA -0.865 43.891 45.100 -0.574 0.000 0.874 432 G HN 0.501 nan 8.290 nan 0.000 0.561 433 P HA -0.100 nan 4.420 nan 0.000 0.217 433 P C 1.260 178.407 177.300 -0.255 0.000 1.148 433 P CA 1.515 64.361 63.100 -0.423 0.000 0.828 433 P CB 0.091 31.550 31.700 -0.402 0.000 0.783 434 D N -1.613 118.644 120.400 -0.238 0.000 2.378 434 D HA -0.001 4.639 4.640 0.000 0.000 0.227 434 D C 1.515 177.745 176.300 -0.118 0.000 1.012 434 D CA 1.003 54.914 54.000 -0.150 0.000 0.905 434 D CB -1.064 39.660 40.800 -0.127 0.000 0.895 434 D HN 0.271 nan 8.370 nan 0.000 0.532 435 G N -0.654 108.068 108.800 -0.130 0.000 2.195 435 G HA2 -0.160 3.801 3.960 0.000 0.000 0.246 435 G HA3 -0.160 3.801 3.960 0.000 0.000 0.246 435 G C 0.440 175.299 174.900 -0.068 0.000 0.984 435 G CA 0.238 45.285 45.100 -0.088 0.000 0.633 435 G HN 0.870 nan 8.290 nan 0.000 0.525 436 A N 0.685 123.461 122.820 -0.075 0.000 2.304 436 A HA 0.791 5.111 4.320 0.000 0.000 0.301 436 A C -2.078 175.483 177.584 -0.038 0.000 1.132 436 A CA -1.314 50.694 52.037 -0.049 0.000 0.819 436 A CB 0.711 19.683 19.000 -0.046 0.000 1.094 436 A HN 0.106 nan 8.150 nan 0.000 0.492 437 P HA 0.099 nan 4.420 nan 0.000 0.265 437 P C -0.330 176.977 177.300 0.012 0.000 1.193 437 P CA -0.114 62.989 63.100 0.005 0.000 0.765 437 P CB 0.246 31.949 31.700 0.005 0.000 0.823 438 L N 3.738 124.987 121.223 0.044 0.000 2.534 438 L HA 0.279 4.619 4.340 0.000 0.000 0.271 438 L C -0.066 176.821 176.870 0.029 0.000 1.178 438 L CA 0.040 54.907 54.840 0.046 0.000 0.907 438 L CB -0.800 41.313 42.059 0.090 0.000 1.164 438 L HN 0.390 nan 8.230 nan 0.000 0.482 439 A N 6.946 129.789 122.820 0.039 0.000 2.274 439 A HA 0.600 4.920 4.320 0.000 0.000 0.309 439 A C -0.773 176.880 177.584 0.115 0.000 1.226 439 A CA -0.514 51.554 52.037 0.052 0.000 0.853 439 A CB 0.401 19.429 19.000 0.047 0.000 1.146 439 A HN 0.822 nan 8.150 nan 0.000 0.518 440 L N 3.763 125.001 121.223 0.026 0.000 2.457 440 L HA 0.510 4.850 4.340 0.000 0.000 0.266 440 L C -0.555 176.153 176.870 -0.269 0.000 0.979 440 L CA -0.319 54.490 54.840 -0.051 0.000 0.857 440 L CB 1.077 43.087 42.059 -0.082 0.000 1.213 440 L HN 0.844 nan 8.230 nan 0.000 0.418 441 R N 4.181 124.531 120.500 -0.250 0.000 2.445 441 R HA 0.479 4.820 4.340 0.000 0.000 0.308 441 R C -1.444 174.692 176.300 -0.273 0.000 0.961 441 R CA -0.646 55.320 56.100 -0.224 0.000 0.862 441 R CB 1.813 32.084 30.300 -0.048 0.000 1.144 441 R HN 0.326 nan 8.270 nan 0.000 0.447 442 F N 3.117 123.087 119.950 0.034 0.000 2.404 442 F HA 0.212 4.739 4.527 0.000 0.000 0.358 442 F C 0.365 176.215 175.800 0.084 0.000 1.120 442 F CA -0.876 57.150 58.000 0.042 0.000 1.144 442 F CB 0.643 39.639 39.000 -0.006 0.000 1.133 442 F HN 0.230 nan 8.300 nan 0.000 0.495 443 L N 5.830 127.217 121.223 0.274 0.000 2.315 443 L HA 0.484 4.824 4.340 0.000 0.000 0.283 443 L C -1.089 175.982 176.870 0.336 0.000 1.089 443 L CA -0.122 54.865 54.840 0.245 0.000 0.833 443 L CB 0.308 42.461 42.059 0.157 0.000 1.170 443 L HN 0.589 nan 8.230 nan 0.000 0.442 444 L N 5.314 126.713 121.223 0.294 0.000 2.408 444 L HA 0.537 4.877 4.340 0.000 0.000 0.268 444 L C -0.448 176.490 176.870 0.112 0.000 0.986 444 L CA -0.483 54.478 54.840 0.201 0.000 0.820 444 L CB 1.623 43.765 42.059 0.138 0.000 1.303 444 L HN 0.666 nan 8.230 nan 0.000 0.411 445 R N 2.845 123.251 120.500 -0.157 0.000 2.316 445 R HA 0.111 4.452 4.340 0.000 0.000 0.314 445 R C 0.941 177.184 176.300 -0.096 0.000 1.069 445 R CA 0.142 56.092 56.100 -0.250 0.000 0.959 445 R CB 0.848 30.759 30.300 -0.647 0.000 0.987 445 R HN 0.904 nan 8.270 nan 0.000 0.446 446 Q N 2.647 122.431 119.800 -0.026 0.000 2.188 446 Q HA -0.238 4.102 4.340 0.000 0.000 0.217 446 Q C 1.370 177.362 176.000 -0.014 0.000 1.018 446 Q CA 2.524 58.326 55.803 -0.002 0.000 0.910 446 Q CB -0.202 28.541 28.738 0.008 0.000 0.979 446 Q HN 0.937 nan 8.270 nan 0.000 0.413 447 G N -0.779 108.000 108.800 -0.034 0.000 2.985 447 G HA2 -0.092 3.868 3.960 0.000 0.000 0.209 447 G HA3 -0.092 3.868 3.960 0.000 0.000 0.209 447 G C -0.123 174.761 174.900 -0.027 0.000 1.165 447 G CA 0.010 45.094 45.100 -0.027 0.000 0.776 447 G HN 0.196 nan 8.290 nan 0.000 0.541 448 D N 1.364 121.742 120.400 -0.037 0.000 2.688 448 D HA 0.106 4.746 4.640 0.000 0.000 0.228 448 D C 2.113 178.420 176.300 0.011 0.000 1.116 448 D CA 0.168 54.152 54.000 -0.026 0.000 1.023 448 D CB 0.137 40.905 40.800 -0.054 0.000 1.100 448 D HN 0.237 nan 8.370 nan 0.000 0.487 449 S N 0.752 116.460 115.700 0.014 0.000 2.382 449 S HA -0.122 4.349 4.470 0.000 0.000 0.228 449 S C 0.851 175.480 174.600 0.047 0.000 1.027 449 S CA 0.277 58.493 58.200 0.026 0.000 0.991 449 S CB 0.020 63.230 63.200 0.017 0.000 0.823 449 S HN 0.288 nan 8.310 nan 0.000 0.469 453 T N 1.073 115.655 114.554 0.047 0.000 2.684 453 T HA -0.106 4.244 4.350 0.000 0.000 0.267 453 T C 1.696 176.424 174.700 0.047 0.000 1.036 453 T CA 1.847 63.971 62.100 0.041 0.000 1.148 453 T CB -0.243 68.650 68.868 0.042 0.000 0.863 453 T HN 0.182 nan 8.240 nan 0.000 0.436 454 V N 1.495 121.468 119.914 0.098 0.000 2.287 454 V HA -0.143 3.977 4.120 0.000 0.000 0.248 454 V C 2.460 178.568 176.094 0.024 0.000 1.053 454 V CA 1.615 63.990 62.300 0.125 0.000 1.027 454 V CB -0.653 31.349 31.823 0.298 0.000 0.646 454 V HN 0.445 nan 8.190 nan 0.000 0.447 455 L N -0.708 120.450 121.223 -0.108 0.000 2.179 455 L HA -0.102 4.239 4.340 0.000 0.000 0.208 455 L C 2.506 179.293 176.870 -0.137 0.000 1.096 455 L CA 1.162 55.798 54.840 -0.341 0.000 0.779 455 L CB -0.587 41.069 42.059 -0.673 0.000 0.922 455 L HN 0.364 nan 8.230 nan 0.000 0.443 456 E N 0.604 120.781 120.200 -0.039 0.000 2.085 456 E HA -0.234 4.117 4.350 0.000 0.000 0.194 456 E C 2.240 178.870 176.600 0.050 0.000 0.994 456 E CA 1.352 57.764 56.400 0.019 0.000 0.801 456 E CB -0.109 29.607 29.700 0.026 0.000 0.743 456 E HN 0.472 nan 8.360 nan 0.000 0.453 457 I N 0.182 120.788 120.570 0.060 0.000 2.142 457 I HA -0.288 3.883 4.170 0.000 0.000 0.240 457 I C 2.428 178.635 176.117 0.150 0.000 1.078 457 I CA 1.049 62.414 61.300 0.107 0.000 1.343 457 I CB -0.357 37.695 38.000 0.087 0.000 1.046 457 I HN 0.145 nan 8.210 nan 0.000 0.405 458 Y N 1.964 122.242 120.300 -0.037 0.000 2.165 458 Y HA -0.293 4.258 4.550 0.000 0.000 0.286 458 Y C 2.700 178.653 175.900 0.088 0.000 1.155 458 Y CA 1.866 59.968 58.100 0.003 0.000 1.164 458 Y CB -1.042 37.425 38.460 0.011 0.000 0.978 458 Y HN 0.113 nan 8.280 nan 0.000 0.513 459 T N 0.732 115.308 114.554 0.037 0.000 2.720 459 T HA -0.204 4.146 4.350 0.000 0.000 0.268 459 T C 2.005 176.713 174.700 0.014 0.000 1.037 459 T CA 1.844 63.962 62.100 0.029 0.000 1.144 459 T CB -0.186 68.746 68.868 0.107 0.000 0.864 459 T HN 0.355 nan 8.240 nan 0.000 0.444 460 R N 0.671 121.197 120.500 0.044 0.000 2.092 460 R HA 0.057 4.397 4.340 0.000 0.000 0.231 460 R C 2.803 179.120 176.300 0.028 0.000 1.119 460 R CA 1.160 57.283 56.100 0.037 0.000 0.970 460 R CB -0.402 29.928 30.300 0.050 0.000 0.864 460 R HN 0.364 nan 8.270 nan 0.000 0.440 461 A N 1.243 124.093 122.820 0.050 0.000 1.902 461 A HA -0.115 4.205 4.320 0.000 0.000 0.217 461 A C 2.145 179.743 177.584 0.022 0.000 1.181 461 A CA 1.094 53.166 52.037 0.057 0.000 0.623 461 A CB -0.486 18.602 19.000 0.147 0.000 0.818 461 A HN 0.173 nan 8.150 nan 0.000 0.443 462 L N -0.715 120.482 121.223 -0.043 0.000 2.201 462 L HA -0.177 4.163 4.340 0.000 0.000 0.212 462 L C 2.442 179.289 176.870 -0.038 0.000 1.105 462 L CA 1.287 56.081 54.840 -0.076 0.000 0.775 462 L CB -0.557 41.390 42.059 -0.186 0.000 0.913 462 L HN 0.467 nan 8.230 nan 0.000 0.440 463 E N 0.085 120.271 120.200 -0.022 0.000 2.160 463 E HA -0.208 4.142 4.350 0.000 0.000 0.195 463 E C 2.174 178.771 176.600 -0.005 0.000 0.991 463 E CA 0.837 57.232 56.400 -0.009 0.000 0.810 463 E CB -0.009 29.691 29.700 0.001 0.000 0.742 463 E HN 0.421 nan 8.360 nan 0.000 0.466 464 R N 0.132 120.631 120.500 -0.001 0.000 2.280 464 R HA -0.022 4.318 4.340 0.000 0.000 0.207 464 R C 1.717 178.018 176.300 0.001 0.000 1.043 464 R CA 0.570 56.670 56.100 0.001 0.000 1.006 464 R CB 0.014 30.316 30.300 0.003 0.000 0.885 464 R HN 0.227 nan 8.270 nan 0.000 0.467 465 L N -0.757 120.463 121.223 -0.004 0.000 2.607 465 L HA 0.233 4.573 4.340 0.000 0.000 0.228 465 L C 1.034 177.897 176.870 -0.013 0.000 1.123 465 L CA 0.261 55.096 54.840 -0.009 0.000 0.890 465 L CB 0.471 42.519 42.059 -0.019 0.000 1.103 465 L HN 0.359 nan 8.230 nan 0.000 0.468 466 G N 1.035 109.830 108.800 -0.008 0.000 2.141 466 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 466 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 466 G C 0.110 175.006 174.900 -0.006 0.000 0.984 466 G CA -0.358 44.740 45.100 -0.002 0.000 0.660 466 G HN 0.267 nan 8.290 nan 0.000 0.525 467 I N 1.426 121.983 120.570 -0.021 0.000 2.307 467 I HA 0.536 4.706 4.170 0.000 0.000 0.289 467 I C 0.957 177.057 176.117 -0.028 0.000 1.021 467 I CA -0.348 60.934 61.300 -0.029 0.000 1.224 467 I CB 1.696 39.662 38.000 -0.056 0.000 1.376 467 I HN 0.205 nan 8.210 nan 0.000 0.470 468 A N 6.254 129.063 122.820 -0.017 0.000 3.037 468 A HA 0.616 4.937 4.320 0.000 0.000 0.272 468 A C 0.819 178.390 177.584 -0.022 0.000 1.723 468 A CA -0.376 51.655 52.037 -0.011 0.000 1.413 468 A CB -0.527 18.473 19.000 -0.001 0.000 1.112 468 A HN 0.773 nan 8.150 nan 0.000 0.606 469 A N 1.430 124.227 122.820 -0.038 0.000 2.445 469 A HA 0.501 4.822 4.320 0.000 0.000 0.242 469 A C 0.342 177.927 177.584 0.001 0.000 1.075 469 A CA 0.109 52.095 52.037 -0.085 0.000 0.777 469 A CB 0.220 19.151 19.000 -0.116 0.000 1.013 469 A HN 0.754 nan 8.150 nan 0.000 0.493 470 Q N 0.678 120.460 119.800 -0.030 0.000 2.356 470 Q HA 0.496 4.837 4.340 0.000 0.000 0.270 470 Q C -1.287 174.808 176.000 0.157 0.000 1.058 470 Q CA -0.434 55.405 55.803 0.059 0.000 0.802 470 Q CB 2.392 31.143 28.738 0.021 0.000 1.303 470 Q HN 0.721 nan 8.270 nan 0.000 0.444 471 I N 1.785 122.486 120.570 0.219 0.000 2.371 471 I HA 0.112 4.282 4.170 0.000 0.000 0.290 471 I C 0.247 176.458 176.117 0.156 0.000 1.028 471 I CA 0.036 61.489 61.300 0.254 0.000 1.345 471 I CB 0.791 38.901 38.000 0.185 0.000 1.407 471 I HN 0.539 nan 8.210 nan 0.000 0.501 472 E N 7.754 128.050 120.200 0.159 0.000 2.070 472 E HA 0.240 4.591 4.350 0.000 0.000 0.261 472 E C -0.902 175.777 176.600 0.131 0.000 0.926 472 E CA -0.705 55.767 56.400 0.120 0.000 0.760 472 E CB 0.640 30.403 29.700 0.104 0.000 1.133 472 E HN 0.432 nan 8.360 nan 0.000 0.420 473 K N 2.602 123.066 120.400 0.106 0.000 2.276 473 K HA 0.294 4.615 4.320 0.000 0.000 0.283 473 K C -0.214 176.444 176.600 0.097 0.000 1.044 473 K CA -0.509 55.837 56.287 0.099 0.000 0.944 473 K CB 1.444 33.986 32.500 0.070 0.000 1.012 473 K HN 0.333 nan 8.250 nan 0.000 0.472 474 V N -1.228 118.757 119.914 0.117 0.000 3.078 474 V HA 0.406 4.526 4.120 0.000 0.000 0.311 474 V C -0.778 175.379 176.094 0.104 0.000 1.138 474 V CA -1.311 61.059 62.300 0.116 0.000 1.007 474 V CB 1.840 33.751 31.823 0.146 0.000 1.045 474 V HN 0.832 nan 8.190 nan 0.000 0.432 475 D N 1.433 121.884 120.400 0.086 0.000 2.377 475 D HA 0.205 4.846 4.640 0.000 0.000 0.245 475 D C 0.754 177.111 176.300 0.094 0.000 1.196 475 D CA -0.270 53.770 54.000 0.067 0.000 0.962 475 D CB 0.264 41.093 40.800 0.048 0.000 1.127 475 D HN 0.432 nan 8.370 nan 0.000 0.471 476 N N 0.082 118.821 118.700 0.065 0.000 2.104 476 N HA -0.159 4.582 4.740 0.000 0.000 0.190 476 N C 1.702 177.279 175.510 0.112 0.000 1.024 476 N CA 1.791 54.891 53.050 0.083 0.000 0.853 476 N CB -0.758 37.751 38.487 0.037 0.000 1.008 476 N HN 0.646 nan 8.380 nan 0.000 0.424 477 A N 1.160 124.026 122.820 0.077 0.000 1.902 477 A HA -0.142 4.178 4.320 0.000 0.000 0.217 477 A C 2.168 179.796 177.584 0.073 0.000 1.181 477 A CA 1.160 53.236 52.037 0.065 0.000 0.623 477 A CB -0.334 18.693 19.000 0.045 0.000 0.818 477 A HN 0.145 nan 8.150 nan 0.000 0.443 478 Q N -1.700 118.150 119.800 0.083 0.000 2.119 478 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 478 Q C 1.893 177.942 176.000 0.083 0.000 0.972 478 Q CA 1.637 57.485 55.803 0.075 0.000 0.847 478 Q CB -0.611 28.174 28.738 0.079 0.000 0.903 478 Q HN 0.841 nan 8.270 nan 0.000 0.433 479 Y N 1.652 121.964 120.300 0.020 0.000 2.145 479 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 479 Y C 2.310 178.215 175.900 0.008 0.000 1.145 479 Y CA 2.100 60.208 58.100 0.013 0.000 1.148 479 Y CB -0.308 38.154 38.460 0.003 0.000 0.981 479 Y HN 0.086 nan 8.280 nan 0.000 0.507 480 T N 0.573 115.202 114.554 0.124 0.000 2.684 480 T HA -0.267 4.083 4.350 0.000 0.000 0.267 480 T C 2.102 176.789 174.700 -0.022 0.000 1.036 480 T CA 1.654 63.784 62.100 0.050 0.000 1.148 480 T CB -0.909 68.004 68.868 0.076 0.000 0.863 480 T HN 0.500 nan 8.240 nan 0.000 0.436 481 A N 2.061 124.878 122.820 -0.005 0.000 1.883 481 A HA -0.158 4.162 4.320 0.000 0.000 0.217 481 A C 2.432 179.999 177.584 -0.028 0.000 1.186 481 A CA 1.313 53.346 52.037 -0.007 0.000 0.624 481 A CB -0.431 18.575 19.000 0.009 0.000 0.822 481 A HN 0.258 nan 8.150 nan 0.000 0.444 482 R N -0.589 119.874 120.500 -0.061 0.000 2.075 482 R HA -0.066 4.274 4.340 0.000 0.000 0.232 482 R C 2.133 178.409 176.300 -0.041 0.000 1.126 482 R CA 1.435 57.506 56.100 -0.048 0.000 0.963 482 R CB -1.093 29.168 30.300 -0.066 0.000 0.858 482 R HN 0.443 nan 8.270 nan 0.000 0.435 483 V N 1.241 121.033 119.914 -0.202 0.000 2.358 483 V HA -0.183 3.938 4.120 0.000 0.000 0.246 483 V C 2.559 178.652 176.094 -0.002 0.000 1.047 483 V CA 1.745 63.942 62.300 -0.171 0.000 1.035 483 V CB -0.795 30.794 31.823 -0.390 0.000 0.658 483 V HN 0.311 nan 8.190 nan 0.000 0.452 484 A N -0.314 122.493 122.820 -0.021 0.000 1.940 484 A HA -0.236 4.084 4.320 0.000 0.000 0.219 484 A C 2.033 179.636 177.584 0.032 0.000 1.176 484 A CA 1.804 53.849 52.037 0.013 0.000 0.631 484 A CB -0.417 18.587 19.000 0.006 0.000 0.814 484 A HN 0.640 nan 8.150 nan 0.000 0.446 485 E N -0.638 119.580 120.200 0.031 0.000 2.489 485 E HA 0.271 4.621 4.350 0.000 0.000 0.193 485 E C -0.301 176.322 176.600 0.038 0.000 1.057 485 E CA -0.127 56.290 56.400 0.029 0.000 0.866 485 E CB -0.147 29.563 29.700 0.017 0.000 0.916 485 E HN 0.531 nan 8.360 nan 0.000 0.500 486 L N 1.319 122.601 121.223 0.099 0.000 3.717 486 L HA -0.215 4.126 4.340 0.000 0.000 0.414 486 L C -0.027 176.799 176.870 -0.073 0.000 1.228 486 L CA 0.177 55.069 54.840 0.087 0.000 0.918 486 L CB -1.314 40.738 42.059 -0.013 0.000 1.865 486 L HN 0.156 nan 8.230 nan 0.000 0.922 487 D N 1.222 121.669 120.400 0.078 0.000 2.638 487 D HA 0.492 5.132 4.640 0.000 0.000 0.245 487 D C -0.221 176.149 176.300 0.117 0.000 1.176 487 D CA -0.062 53.948 54.000 0.016 0.000 0.996 487 D CB 0.009 40.826 40.800 0.029 0.000 1.012 487 D HN 0.239 nan 8.370 nan 0.000 0.515 488 F N -0.786 119.125 119.950 -0.065 0.000 2.773 488 F HA 0.438 4.966 4.527 0.000 0.000 0.314 488 F C -0.065 175.657 175.800 -0.130 0.000 1.160 488 F CA -0.929 57.022 58.000 -0.082 0.000 0.920 488 F CB 0.678 39.630 39.000 -0.081 0.000 1.323 488 F HN -0.252 nan 8.300 nan 0.000 0.457 489 D N 0.804 121.159 120.400 -0.076 0.000 2.584 489 D HA 0.273 4.913 4.640 0.000 0.000 0.254 489 D C -0.175 175.981 176.300 -0.240 0.000 1.085 489 D CA 1.382 55.122 54.000 -0.433 0.000 0.971 489 D CB 0.284 40.797 40.800 -0.478 0.000 1.103 489 D HN 0.284 nan 8.370 nan 0.000 0.453 490 L N -0.572 120.675 121.223 0.039 0.000 2.370 490 L HA 0.540 4.880 4.340 0.000 0.000 0.266 490 L C -0.189 176.875 176.870 0.323 0.000 1.002 490 L CA -0.295 54.686 54.840 0.234 0.000 0.818 490 L CB 2.463 44.658 42.059 0.227 0.000 1.325 490 L HN -0.149 nan 8.230 nan 0.000 0.418 491 T N 1.822 116.511 114.554 0.226 0.000 2.889 491 T HA 0.596 4.946 4.350 0.000 0.000 0.315 491 T C -2.889 171.985 174.700 0.289 0.000 1.291 491 T CA -1.490 60.709 62.100 0.164 0.000 1.028 491 T CB 2.064 70.786 68.868 -0.244 0.000 1.235 491 T HN 0.165 nan 8.240 nan 0.000 0.491 492 P HA 0.394 nan 4.420 nan 0.000 0.267 492 P C -1.490 175.898 177.300 0.147 0.000 1.200 492 P CA 0.023 63.234 63.100 0.186 0.000 0.772 492 P CB 0.136 31.912 31.700 0.126 0.000 0.855 493 F N 2.433 122.283 119.950 -0.167 0.000 2.628 493 F HA 0.656 5.183 4.527 0.000 0.000 0.309 493 F C -1.162 174.533 175.800 -0.176 0.000 1.108 493 F CA -0.945 56.974 58.000 -0.133 0.000 0.971 493 F CB 1.871 40.812 39.000 -0.098 0.000 1.279 493 F HN 0.075 nan 8.300 nan 0.000 0.441 494 R N 4.033 124.011 120.500 -0.871 0.000 2.533 494 R HA 0.661 5.001 4.340 0.000 0.000 0.288 494 R C -2.165 173.532 176.300 -1.004 0.000 1.039 494 R CA -0.730 54.923 56.100 -0.745 0.000 0.909 494 R CB 1.489 31.548 30.300 -0.401 0.000 1.195 494 R HN 0.713 nan 8.270 nan 0.000 0.438 495 R N 2.539 122.573 120.500 -0.777 0.000 2.451 495 R HA 0.418 4.758 4.340 0.000 0.000 0.307 495 R C -1.327 174.795 176.300 -0.296 0.000 0.965 495 R CA -0.436 55.331 56.100 -0.554 0.000 0.865 495 R CB 1.053 31.126 30.300 -0.377 0.000 1.174 495 R HN 0.647 nan 8.270 nan 0.000 0.455 496 D N 4.734 124.974 120.400 -0.266 0.000 2.264 496 D HA 0.286 4.926 4.640 0.000 0.000 0.250 496 D C -0.273 175.987 176.300 -0.067 0.000 1.113 496 D CA 0.091 54.007 54.000 -0.140 0.000 0.871 496 D CB 1.291 42.024 40.800 -0.111 0.000 1.167 496 D HN 0.385 nan 8.370 nan 0.000 0.447 497 L N 1.011 122.229 121.223 -0.008 0.000 2.370 497 L HA 0.301 4.641 4.340 0.000 0.000 0.266 497 L C 0.361 177.313 176.870 0.137 0.000 1.002 497 L CA -0.800 54.093 54.840 0.088 0.000 0.818 497 L CB 2.169 44.197 42.059 -0.052 0.000 1.325 497 L HN 0.229 nan 8.230 nan 0.000 0.418 498 S N 1.106 116.940 115.700 0.222 0.000 2.610 498 S HA 0.414 4.884 4.470 0.000 0.000 0.273 498 S C 0.914 175.675 174.600 0.268 0.000 1.274 498 S CA -0.592 57.727 58.200 0.197 0.000 1.023 498 S CB 0.831 64.133 63.200 0.171 0.000 0.962 498 S HN 0.594 nan 8.310 nan 0.000 0.523 499 L N 2.736 124.072 121.223 0.188 0.000 2.551 499 L HA 0.082 4.422 4.340 0.000 0.000 0.228 499 L C 0.921 177.862 176.870 0.118 0.000 1.153 499 L CA 0.366 55.306 54.840 0.168 0.000 0.851 499 L CB -0.356 41.770 42.059 0.111 0.000 0.959 499 L HN 0.726 nan 8.230 nan 0.000 0.451 500 S N -0.907 114.863 115.700 0.118 0.000 2.143 500 S HA 0.373 4.843 4.470 0.000 0.000 0.188 500 S C -2.318 172.342 174.600 0.100 0.000 1.431 500 S CA -1.309 56.940 58.200 0.080 0.000 1.253 500 S CB -0.084 63.150 63.200 0.056 0.000 1.137 500 S HN -0.050 nan 8.310 nan 0.000 0.457 501 P HA 0.422 nan 4.420 nan 0.000 0.268 501 P C 0.522 177.871 177.300 0.082 0.000 1.205 501 P CA 0.372 63.576 63.100 0.173 0.000 0.771 501 P CB 0.959 32.835 31.700 0.294 0.000 0.858 502 G N 1.627 110.455 108.800 0.047 0.000 3.214 502 G HA2 0.113 4.074 3.960 0.000 0.000 0.188 502 G HA3 0.113 4.074 3.960 0.000 0.000 0.188 502 G C 0.734 175.610 174.900 -0.041 0.000 1.126 502 G CA -0.360 44.741 45.100 0.002 0.000 0.796 502 G HN 0.333 nan 8.290 nan 0.000 0.631 503 N N 1.243 119.905 118.700 -0.063 0.000 2.272 503 N HA -0.114 4.626 4.740 0.000 0.000 0.185 503 N C 2.091 177.494 175.510 -0.178 0.000 1.014 503 N CA 1.370 54.364 53.050 -0.092 0.000 0.870 503 N CB -0.086 38.355 38.487 -0.078 0.000 0.975 503 N HN 0.700 nan 8.380 nan 0.000 0.433 504 E N 1.339 121.386 120.200 -0.255 0.000 2.267 504 E HA -0.209 4.141 4.350 0.000 0.000 0.197 504 E C 1.113 177.203 176.600 -0.849 0.000 0.998 504 E CA 0.971 57.054 56.400 -0.529 0.000 0.830 504 E CB -0.290 29.078 29.700 -0.553 0.000 0.751 504 E HN 0.293 nan 8.360 nan 0.000 0.491 505 Q N 0.919 120.433 119.800 -0.476 0.000 2.181 505 Q HA -0.079 4.262 4.340 0.000 0.000 0.205 505 Q C 2.228 178.080 176.000 -0.246 0.000 0.980 505 Q CA 1.223 56.848 55.803 -0.297 0.000 0.862 505 Q CB -0.451 28.373 28.738 0.144 0.000 0.905 505 Q HN 0.465 nan 8.270 nan 0.000 0.429 506 R N 0.125 120.519 120.500 -0.178 0.000 2.120 506 R HA -0.041 4.299 4.340 0.000 0.000 0.234 506 R C 2.336 178.550 176.300 -0.144 0.000 1.123 506 R CA 0.788 56.830 56.100 -0.097 0.000 0.975 506 R CB -0.250 30.011 30.300 -0.064 0.000 0.866 506 R HN 0.262 nan 8.270 nan 0.000 0.446 507 L N -0.748 120.307 121.223 -0.279 0.000 2.240 507 L HA -0.096 4.244 4.340 0.000 0.000 0.211 507 L C 1.783 178.579 176.870 -0.123 0.000 1.106 507 L CA 0.808 55.533 54.840 -0.191 0.000 0.793 507 L CB -0.298 41.633 42.059 -0.213 0.000 0.927 507 L HN 0.146 nan 8.230 nan 0.000 0.446 508 Y N -1.613 118.383 120.300 -0.506 0.000 2.314 508 Y HA -0.080 4.470 4.550 0.000 0.000 0.294 508 Y C 1.474 176.908 175.900 -0.775 0.000 1.119 508 Y CA 0.057 57.593 58.100 -0.941 0.000 1.179 508 Y CB -0.535 36.807 38.460 -1.864 0.000 1.025 508 Y HN 0.203 nan 8.280 nan 0.000 0.541 509 W N -1.347 120.010 121.300 0.095 0.000 2.079 509 W HA 0.519 5.179 4.660 0.000 0.000 0.285 509 W C 1.043 177.521 176.519 -0.068 0.000 0.891 509 W CA -0.369 56.949 57.345 -0.046 0.000 1.308 509 W CB -0.215 29.194 29.460 -0.086 0.000 1.047 509 W HN -0.137 nan 8.180 nan 0.000 0.522 510 G N 1.280 110.145 108.800 0.109 0.000 2.483 510 G HA2 0.268 4.228 3.960 0.000 0.000 0.248 510 G HA3 0.268 4.228 3.960 0.000 0.000 0.248 510 G C 1.020 175.948 174.900 0.047 0.000 1.248 510 G CA 0.328 45.478 45.100 0.083 0.000 0.838 510 G HN 0.078 nan 8.290 nan 0.000 0.566 511 S N 1.138 116.846 115.700 0.013 0.000 2.383 511 S HA -0.239 4.232 4.470 0.000 0.000 0.229 511 S C 1.803 176.329 174.600 -0.125 0.000 1.030 511 S CA 1.859 60.009 58.200 -0.083 0.000 1.002 511 S CB -0.582 62.520 63.200 -0.164 0.000 0.829 511 S HN 0.701 nan 8.310 nan 0.000 0.467 512 H N 1.988 121.054 119.070 -0.006 0.000 2.456 512 H HA 0.058 4.614 4.556 0.000 0.000 0.296 512 H C 2.562 177.884 175.328 -0.011 0.000 1.079 512 H CA 1.467 57.510 56.048 -0.008 0.000 1.322 512 H CB -0.202 29.553 29.762 -0.011 0.000 1.388 512 H HN 0.707 nan 8.280 nan 0.000 0.538 513 S N -0.056 115.692 115.700 0.080 0.000 2.527 513 S HA 0.219 4.689 4.470 0.000 0.000 0.222 513 S C 1.306 175.915 174.600 0.016 0.000 0.985 513 S CA -0.047 58.176 58.200 0.038 0.000 0.921 513 S CB 0.010 63.220 63.200 0.017 0.000 0.772 513 S HN 0.386 nan 8.310 nan 0.000 0.529 514 A N 0.952 123.771 122.820 -0.001 0.000 2.488 514 A HA 0.547 4.867 4.320 0.000 0.000 0.249 514 A C 1.535 179.113 177.584 -0.010 0.000 1.083 514 A CA 0.130 52.158 52.037 -0.014 0.000 0.768 514 A CB -1.009 17.973 19.000 -0.031 0.000 1.017 514 A HN 1.501 nan 8.150 nan 0.000 0.496 515 G N 0.860 109.656 108.800 -0.006 0.000 2.189 515 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 515 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 515 G C 0.466 175.369 174.900 0.005 0.000 0.975 515 G CA 0.652 45.748 45.100 -0.006 0.000 0.644 515 G HN 1.192 nan 8.290 nan 0.000 0.537 516 Q N 1.627 121.435 119.800 0.013 0.000 2.313 516 Q HA 0.348 4.688 4.340 0.000 0.000 0.266 516 Q C -2.002 174.009 176.000 0.020 0.000 0.989 516 Q CA -1.608 54.205 55.803 0.017 0.000 0.890 516 Q CB 0.891 29.642 28.738 0.022 0.000 1.200 516 Q HN 0.280 nan 8.270 nan 0.000 0.396 517 P HA -0.046 nan 4.420 nan 0.000 0.265 517 P C 0.395 177.709 177.300 0.022 0.000 1.193 517 P CA 1.276 64.388 63.100 0.019 0.000 0.765 517 P CB 0.553 32.261 31.700 0.014 0.000 0.823 518 G N 1.467 110.284 108.800 0.028 0.000 2.199 518 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 518 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 518 G C 0.536 175.455 174.900 0.031 0.000 0.982 518 G CA 0.382 45.497 45.100 0.026 0.000 0.632 518 G HN 0.810 nan 8.290 nan 0.000 0.529 519 T N 0.493 115.068 114.554 0.035 0.000 2.939 519 T HA 0.269 4.619 4.350 0.000 0.000 0.319 519 T C 1.910 176.638 174.700 0.047 0.000 1.082 519 T CA 0.640 62.762 62.100 0.037 0.000 1.133 519 T CB 0.347 69.236 68.868 0.034 0.000 1.019 519 T HN 0.241 nan 8.240 nan 0.000 0.548 520 R N 2.659 123.185 120.500 0.043 0.000 2.236 520 R HA 0.026 4.367 4.340 0.000 0.000 0.208 520 R C 0.956 177.282 176.300 0.044 0.000 1.036 520 R CA 0.251 56.372 56.100 0.034 0.000 1.001 520 R CB -0.716 29.607 30.300 0.039 0.000 0.896 520 R HN 0.505 nan 8.270 nan 0.000 0.464 521 N N 1.972 120.690 118.700 0.029 0.000 3.178 521 N HA 0.042 4.782 4.740 0.000 0.000 0.300 521 N C -0.130 175.405 175.510 0.043 0.000 1.242 521 N CA 0.108 53.169 53.050 0.018 0.000 1.192 521 N CB -0.337 38.150 38.487 0.001 0.000 1.463 521 N HN 0.108 nan 8.380 nan 0.000 0.539 525 A N 0.489 123.153 122.820 -0.259 0.000 2.546 525 A HA 0.666 4.986 4.320 0.000 0.000 0.243 525 A C 0.718 178.243 177.584 -0.098 0.000 1.063 525 A CA 0.918 52.750 52.037 -0.341 0.000 0.757 525 A CB 0.383 19.005 19.000 -0.630 0.000 0.991 525 A HN 1.897 nan 8.150 nan 0.000 0.503 526 A N 2.633 125.437 122.820 -0.026 0.000 2.684 526 A HA 0.609 4.930 4.320 0.000 0.000 0.289 526 A C -0.319 177.263 177.584 -0.003 0.000 1.139 526 A CA 0.362 52.386 52.037 -0.022 0.000 0.793 526 A CB 0.408 19.390 19.000 -0.030 0.000 1.334 526 A HN 2.090 nan 8.150 nan 0.000 0.408 527 S N 2.995 118.684 115.700 -0.018 0.000 2.548 527 S HA 0.727 5.197 4.470 0.000 0.000 0.276 527 S C -2.580 171.975 174.600 -0.076 0.000 1.129 527 S CA -1.101 57.081 58.200 -0.031 0.000 0.931 527 S CB 1.887 65.070 63.200 -0.028 0.000 1.068 527 S HN 0.102 nan 8.310 nan 0.000 0.480 528 P HA -0.019 nan 4.420 nan 0.000 0.218 528 P C 1.442 178.500 177.300 -0.404 0.000 1.148 528 P CA 1.755 64.813 63.100 -0.070 0.000 0.822 528 P CB 0.030 31.807 31.700 0.128 0.000 0.784 529 A N -0.903 121.543 122.820 -0.623 0.000 1.898 529 A HA -0.149 4.171 4.320 0.000 0.000 0.216 529 A C 2.192 179.443 177.584 -0.555 0.000 1.181 529 A CA 1.268 52.656 52.037 -1.081 0.000 0.620 529 A CB -1.506 17.107 19.000 -0.645 0.000 0.819 529 A HN 0.098 nan 8.150 nan 0.000 0.442 530 I N 0.055 120.448 120.570 -0.295 0.000 2.179 530 I HA -0.253 3.918 4.170 0.000 0.000 0.242 530 I C 1.879 177.928 176.117 -0.114 0.000 1.088 530 I CA 1.581 62.783 61.300 -0.163 0.000 1.357 530 I CB -0.413 37.541 38.000 -0.077 0.000 1.051 530 I HN 0.248 nan 8.210 nan 0.000 0.409 531 D N 1.279 121.618 120.400 -0.101 0.000 2.149 531 D HA -0.064 4.576 4.640 0.000 0.000 0.198 531 D C 1.193 177.461 176.300 -0.053 0.000 0.990 531 D CA 1.103 55.082 54.000 -0.034 0.000 0.839 531 D CB -0.345 40.456 40.800 0.001 0.000 0.948 531 D HN 0.334 nan 8.370 nan 0.000 0.460 535 D N 2.160 122.566 120.400 0.009 0.000 2.123 535 D HA -0.063 4.578 4.640 0.000 0.000 0.196 535 D C 1.268 177.575 176.300 0.012 0.000 0.992 535 D CA 1.201 55.209 54.000 0.013 0.000 0.833 535 D CB -0.019 40.796 40.800 0.025 0.000 0.954 535 D HN 0.104 nan 8.370 nan 0.000 0.455 539 A N 0.914 123.734 122.820 0.001 0.000 2.132 539 A HA 0.562 4.882 4.320 0.000 0.000 0.213 539 A C 1.233 178.818 177.584 0.001 0.000 1.154 539 A CA 0.740 52.778 52.037 0.002 0.000 0.753 539 A CB -0.197 18.807 19.000 0.007 0.000 0.826 539 A HN 0.273 nan 8.150 nan 0.000 0.469 540 A N 0.428 123.247 122.820 -0.001 0.000 2.540 540 A HA 0.376 4.696 4.320 0.000 0.000 0.239 540 A C 1.243 178.826 177.584 -0.002 0.000 1.061 540 A CA 0.862 52.898 52.037 -0.002 0.000 0.758 540 A CB -0.084 18.912 19.000 -0.006 0.000 0.991 540 A HN 0.795 nan 8.150 nan 0.000 0.502 541 T N -1.416 113.137 114.554 -0.001 0.000 3.040 541 T HA 0.342 4.692 4.350 0.000 0.000 0.266 541 T C 0.483 175.183 174.700 -0.001 0.000 1.005 541 T CA 0.582 62.682 62.100 -0.001 0.000 0.906 541 T CB -0.500 68.368 68.868 0.000 0.000 1.082 541 T HN 1.181 nan 8.240 nan 0.000 0.531 542 T N -1.697 112.856 114.554 -0.002 0.000 2.901 542 T HA 0.598 4.949 4.350 0.000 0.000 0.293 542 T C 0.582 175.280 174.700 -0.004 0.000 1.084 542 T CA -0.578 61.521 62.100 -0.002 0.000 1.008 542 T CB 2.526 71.394 68.868 -0.000 0.000 1.170 542 T HN -0.146 nan 8.240 nan 0.000 0.509 543 E N 0.540 120.739 120.200 -0.003 0.000 2.072 543 E HA -0.084 4.267 4.350 0.000 0.000 0.191 543 E C 1.420 178.016 176.600 -0.007 0.000 0.985 543 E CA 1.562 57.959 56.400 -0.005 0.000 0.801 543 E CB -0.394 29.305 29.700 -0.003 0.000 0.750 543 E HN 0.711 nan 8.360 nan 0.000 0.452 544 D N -0.016 120.381 120.400 -0.004 0.000 2.116 544 D HA -0.193 4.447 4.640 0.000 0.000 0.193 544 D C 1.874 178.171 176.300 -0.005 0.000 0.998 544 D CA 1.493 55.491 54.000 -0.002 0.000 0.836 544 D CB -0.274 40.527 40.800 0.000 0.000 0.951 544 D HN 0.211 nan 8.370 nan 0.000 0.449 545 E N 0.046 120.243 120.200 -0.004 0.000 2.072 545 E HA -0.120 4.231 4.350 0.000 0.000 0.191 545 E C 1.953 178.546 176.600 -0.012 0.000 0.985 545 E CA 0.418 56.815 56.400 -0.004 0.000 0.801 545 E CB -0.341 29.358 29.700 -0.001 0.000 0.750 545 E HN 0.137 nan 8.360 nan 0.000 0.452 546 L N 0.317 121.530 121.223 -0.016 0.000 2.017 546 L HA -0.136 4.204 4.340 0.000 0.000 0.208 546 L C 2.179 179.022 176.870 -0.044 0.000 1.073 546 L CA 2.344 57.167 54.840 -0.028 0.000 0.745 546 L CB -1.118 40.927 42.059 -0.024 0.000 0.894 546 L HN 0.164 nan 8.230 nan 0.000 0.432 547 T N 0.010 114.542 114.554 -0.037 0.000 2.684 547 T HA -0.184 4.167 4.350 0.000 0.000 0.267 547 T C 1.901 176.579 174.700 -0.037 0.000 1.036 547 T CA 1.481 63.555 62.100 -0.043 0.000 1.148 547 T CB -0.598 68.256 68.868 -0.024 0.000 0.863 547 T HN 0.542 nan 8.240 nan 0.000 0.436 548 A N 1.488 124.296 122.820 -0.020 0.000 1.877 548 A HA 0.122 4.442 4.320 0.000 0.000 0.216 548 A C 2.663 180.235 177.584 -0.020 0.000 1.186 548 A CA 1.943 53.974 52.037 -0.010 0.000 0.620 548 A CB -1.188 17.811 19.000 -0.000 0.000 0.822 548 A HN 0.513 nan 8.150 nan 0.000 0.443 549 A N -1.087 121.717 122.820 -0.027 0.000 1.933 549 A HA -0.076 4.244 4.320 0.000 0.000 0.218 549 A C 2.299 179.843 177.584 -0.065 0.000 1.175 549 A CA 2.304 54.320 52.037 -0.034 0.000 0.628 549 A CB -1.219 17.765 19.000 -0.026 0.000 0.814 549 A HN 0.449 nan 8.150 nan 0.000 0.444 550 T N -0.407 114.085 114.554 -0.103 0.000 2.777 550 T HA -0.108 4.242 4.350 0.000 0.000 0.266 550 T C 2.063 176.660 174.700 -0.173 0.000 1.040 550 T CA 1.460 63.439 62.100 -0.202 0.000 1.141 550 T CB -0.210 68.470 68.868 -0.313 0.000 0.868 550 T HN 0.509 nan 8.240 nan 0.000 0.444 551 R N 0.986 121.436 120.500 -0.085 0.000 2.081 551 R HA 0.058 4.398 4.340 0.000 0.000 0.235 551 R C 2.847 179.164 176.300 0.029 0.000 1.131 551 R CA 1.209 57.322 56.100 0.021 0.000 0.960 551 R CB -0.477 29.857 30.300 0.057 0.000 0.856 551 R HN 0.358 nan 8.270 nan 0.000 0.436 552 A N 1.377 124.184 122.820 -0.022 0.000 1.883 552 A HA -0.185 4.136 4.320 0.000 0.000 0.217 552 A C 2.097 179.627 177.584 -0.091 0.000 1.186 552 A CA 1.212 53.216 52.037 -0.056 0.000 0.624 552 A CB -0.562 18.412 19.000 -0.043 0.000 0.822 552 A HN 0.254 nan 8.150 nan 0.000 0.444 553 L N 0.333 121.508 121.223 -0.080 0.000 2.012 553 L HA -0.214 4.126 4.340 0.000 0.000 0.210 553 L C 1.999 178.816 176.870 -0.089 0.000 1.073 553 L CA 2.896 57.678 54.840 -0.097 0.000 0.748 553 L CB -0.737 41.289 42.059 -0.055 0.000 0.891 553 L HN 0.472 nan 8.230 nan 0.000 0.431 554 D N -0.784 119.641 120.400 0.043 0.000 2.123 554 D HA -0.263 4.377 4.640 0.000 0.000 0.196 554 D C 2.395 178.748 176.300 0.089 0.000 0.992 554 D CA 1.474 55.609 54.000 0.225 0.000 0.833 554 D CB -0.110 40.957 40.800 0.446 0.000 0.954 554 D HN 0.322 nan 8.370 nan 0.000 0.455 555 R N -0.327 120.077 120.500 -0.159 0.000 2.073 555 R HA -0.093 4.247 4.340 0.000 0.000 0.234 555 R C 2.200 178.254 176.300 -0.410 0.000 1.134 555 R CA 1.308 56.991 56.100 -0.695 0.000 0.952 555 R CB -0.223 29.697 30.300 -0.634 0.000 0.850 555 R HN 0.119 nan 8.270 nan 0.000 0.433 556 V N 1.259 121.010 119.914 -0.271 0.000 2.427 556 V HA -0.213 3.907 4.120 0.000 0.000 0.248 556 V C 2.353 178.320 176.094 -0.213 0.000 1.051 556 V CA 1.451 63.609 62.300 -0.236 0.000 1.048 556 V CB -0.355 31.348 31.823 -0.201 0.000 0.666 556 V HN 0.331 nan 8.190 nan 0.000 0.456 557 L N -0.242 120.834 121.223 -0.245 0.000 2.027 557 L HA -0.161 4.179 4.340 0.000 0.000 0.206 557 L C 2.670 179.489 176.870 -0.084 0.000 1.074 557 L CA 1.983 56.636 54.840 -0.311 0.000 0.745 557 L CB -0.983 40.488 42.059 -0.980 0.000 0.898 557 L HN 0.355 nan 8.230 nan 0.000 0.433 558 T N -0.034 114.545 114.554 0.041 0.000 2.746 558 T HA -0.164 4.186 4.350 0.000 0.000 0.267 558 T C 1.868 176.435 174.700 -0.222 0.000 1.039 558 T CA 1.351 63.551 62.100 0.166 0.000 1.142 558 T CB -0.253 68.847 68.868 0.387 0.000 0.866 558 T HN 0.434 nan 8.240 nan 0.000 0.444 559 A N 1.123 123.704 122.820 -0.398 0.000 2.168 559 A HA 0.286 4.606 4.320 0.000 0.000 0.215 559 A C 2.452 179.647 177.584 -0.649 0.000 1.152 559 A CA 1.225 52.833 52.037 -0.715 0.000 0.716 559 A CB -0.938 17.754 19.000 -0.513 0.000 0.794 559 A HN 0.510 nan 8.150 nan 0.000 0.465 560 G N -0.961 107.481 108.800 -0.596 0.000 2.534 560 G HA2 0.025 3.985 3.960 0.000 0.000 0.217 560 G HA3 0.025 3.985 3.960 0.000 0.000 0.217 560 G C 0.826 175.080 174.900 -1.076 0.000 1.128 560 G CA 0.315 44.822 45.100 -0.987 0.000 0.784 560 G HN 0.550 nan 8.290 nan 0.000 0.542 561 R N -1.986 118.127 120.500 -0.646 0.000 3.332 561 R HA -0.203 4.137 4.340 0.000 0.000 0.263 561 R C 0.228 176.398 176.300 -0.218 0.000 1.053 561 R CA 0.515 56.420 56.100 -0.325 0.000 0.705 561 R CB -2.228 27.942 30.300 -0.217 0.000 1.166 561 R HN 0.515 nan 8.270 nan 0.000 0.427 562 Y N -1.415 118.900 120.300 0.026 0.000 2.490 562 Y HA 0.211 4.761 4.550 0.000 0.000 0.285 562 Y C 1.224 177.125 175.900 0.001 0.000 1.117 562 Y CA 0.367 58.484 58.100 0.029 0.000 1.262 562 Y CB 0.938 39.419 38.460 0.036 0.000 1.043 562 Y HN -0.025 nan 8.280 nan 0.000 0.553 563 V N 1.025 121.022 119.914 0.139 0.000 2.789 563 V HA 0.296 4.416 4.120 0.000 0.000 0.311 563 V C -0.511 175.555 176.094 -0.047 0.000 1.073 563 V CA -1.370 60.940 62.300 0.016 0.000 0.921 563 V CB 2.565 34.371 31.823 -0.028 0.000 1.009 563 V HN -0.093 nan 8.190 nan 0.000 0.426 564 I N 6.141 126.655 120.570 -0.092 0.000 2.291 564 I HA 0.296 4.467 4.170 0.000 0.000 0.292 564 I C -2.372 173.510 176.117 -0.391 0.000 1.064 564 I CA -1.546 59.609 61.300 -0.241 0.000 1.269 564 I CB 1.251 39.050 38.000 -0.336 0.000 1.418 564 I HN 0.395 nan 8.210 nan 0.000 0.485 565 P HA 0.305 nan 4.420 nan 0.000 0.278 565 P C -0.292 176.775 177.300 -0.388 0.000 1.238 565 P CA -0.225 62.655 63.100 -0.368 0.000 0.794 565 P CB 1.007 32.519 31.700 -0.312 0.000 0.955 566 I N -0.832 119.483 120.570 -0.425 0.000 4.120 566 I HA 0.704 4.874 4.170 0.000 0.000 0.239 566 I C -0.314 175.689 176.117 -0.189 0.000 1.195 566 I CA -1.272 59.840 61.300 -0.314 0.000 1.348 566 I CB 0.434 37.951 38.000 -0.805 0.000 1.409 566 I HN 0.257 nan 8.210 nan 0.000 0.474 567 W N 0.638 122.058 121.300 0.200 0.000 2.141 567 W HA 0.634 5.294 4.660 0.000 0.000 0.354 567 W C 0.208 176.721 176.519 -0.010 0.000 1.297 567 W CA -0.865 56.542 57.345 0.104 0.000 1.380 567 W CB -0.114 29.445 29.460 0.165 0.000 1.168 567 W HN 0.334 nan 8.180 nan 0.000 0.639 568 R N 0.000 120.640 120.500 0.233 0.000 2.786 568 R HA 0.000 4.340 4.340 0.000 0.000 0.208 568 R CA 0.000 56.161 56.100 0.101 0.000 0.921 568 R CB 0.000 30.335 30.300 0.058 0.000 0.687 568 R HN 0.000 nan 8.270 nan 0.000 0.535