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_C 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 0.000 174.621 174.600 0.035 0.000 1.055 311 S CA 0.000 58.216 58.200 0.027 0.000 1.107 311 S CB 0.000 63.211 63.200 0.019 0.000 0.593 312 N N 0.530 119.261 118.700 0.051 0.000 1.188 312 N HA -0.170 4.570 4.740 0.000 0.000 0.128 312 N C 0.452 176.009 175.510 0.079 0.000 0.759 312 N CA 1.858 54.955 53.050 0.078 0.000 0.905 312 N CB -1.260 37.276 38.487 0.080 0.000 1.156 312 N HN 1.999 nan 8.380 nan 0.000 0.553 313 A N -1.046 121.813 122.820 0.066 0.000 2.529 313 A HA 0.872 5.192 4.320 0.000 0.000 0.296 313 A C 0.041 177.590 177.584 -0.057 0.000 1.205 313 A CA 0.737 52.785 52.037 0.018 0.000 0.671 313 A CB 1.336 20.378 19.000 0.070 0.000 1.301 313 A HN 1.858 nan 8.150 nan 0.000 0.450 317 G N 1.390 110.059 108.800 -0.219 0.000 2.399 317 G HA2 0.478 4.439 3.960 0.000 0.000 0.256 317 G HA3 0.478 4.439 3.960 0.000 0.000 0.256 317 G C -2.263 172.401 174.900 -0.393 0.000 1.236 317 G CA -0.746 44.095 45.100 -0.433 0.000 0.914 317 G HN 0.497 nan 8.290 nan 0.000 0.482 318 F N 0.812 120.690 119.950 -0.120 0.000 2.385 318 F HA 0.618 5.145 4.527 0.000 0.000 0.360 318 F C 0.748 176.520 175.800 -0.048 0.000 1.122 318 F CA -0.678 57.313 58.000 -0.015 0.000 1.090 318 F CB 1.760 40.807 39.000 0.080 0.000 1.150 318 F HN 0.284 nan 8.300 nan 0.000 0.472 319 V N 5.837 125.821 119.914 0.116 0.000 2.649 319 V HA 0.421 4.542 4.120 0.000 0.000 0.292 319 V C -0.098 176.016 176.094 0.033 0.000 1.055 319 V CA -0.454 61.807 62.300 -0.066 0.000 1.023 319 V CB 1.070 32.679 31.823 -0.357 0.000 0.992 319 V HN 0.580 nan 8.190 nan 0.000 0.480 320 I N 5.619 126.205 120.570 0.026 0.000 2.354 320 I HA 0.344 4.514 4.170 0.000 0.000 0.292 320 I C 0.003 176.134 176.117 0.023 0.000 0.989 320 I CA -0.505 60.783 61.300 -0.020 0.000 1.188 320 I CB 1.507 39.523 38.000 0.027 0.000 1.342 320 I HN 0.577 nan 8.210 nan 0.000 0.457 321 N N 4.364 123.017 118.700 -0.078 0.000 2.448 321 N HA 0.015 4.756 4.740 0.000 0.000 0.250 321 N C 1.046 176.538 175.510 -0.029 0.000 1.136 321 N CA -0.082 52.900 53.050 -0.114 0.000 0.953 321 N CB 0.692 38.920 38.487 -0.431 0.000 1.251 321 N HN 0.714 nan 8.380 nan 0.000 0.502 322 T N 0.735 115.330 114.554 0.068 0.000 3.160 322 T HA 0.027 4.377 4.350 0.000 0.000 0.257 322 T C 1.355 176.116 174.700 0.101 0.000 1.147 322 T CA 0.525 62.714 62.100 0.149 0.000 1.064 322 T CB -0.066 68.928 68.868 0.210 0.000 0.949 322 T HN 0.433 nan 8.240 nan 0.000 0.526 323 R N 0.595 121.112 120.500 0.028 0.000 2.189 323 R HA 0.163 4.503 4.340 0.000 0.000 0.218 323 R C 0.852 177.170 176.300 0.029 0.000 1.074 323 R CA 0.537 56.641 56.100 0.007 0.000 0.991 323 R CB -0.053 30.217 30.300 -0.049 0.000 0.883 323 R HN 0.338 nan 8.270 nan 0.000 0.457 324 R N 1.080 121.624 120.500 0.074 0.000 2.255 324 R HA 0.373 4.713 4.340 0.000 0.000 0.326 324 R C -0.611 175.803 176.300 0.190 0.000 0.986 324 R CA -0.454 55.720 56.100 0.123 0.000 0.847 324 R CB 1.708 32.106 30.300 0.164 0.000 1.111 324 R HN 0.070 nan 8.270 nan 0.000 0.452 325 A N 4.538 127.405 122.820 0.078 0.000 2.498 325 A HA 0.170 4.491 4.320 0.000 0.000 0.239 325 A C -1.449 176.081 177.584 -0.090 0.000 1.068 325 A CA -0.871 51.168 52.037 0.004 0.000 0.766 325 A CB 0.003 18.994 19.000 -0.015 0.000 1.003 325 A HN 0.615 nan 8.150 nan 0.000 0.497 326 P HA 0.138 nan 4.420 nan 0.000 0.262 326 P C 0.266 177.405 177.300 -0.269 0.000 1.304 326 P CA 0.239 63.201 63.100 -0.230 0.000 0.859 326 P CB 0.005 31.662 31.700 -0.073 0.000 1.310 327 F N 1.865 121.836 119.950 0.035 0.000 2.699 327 F HA -0.068 4.459 4.527 0.000 0.000 0.298 327 F C 1.819 177.645 175.800 0.043 0.000 1.154 327 F CA 0.824 58.837 58.000 0.022 0.000 1.457 327 F CB -0.903 38.099 39.000 0.004 0.000 1.106 327 F HN 0.017 nan 8.300 nan 0.000 0.585 328 D N -1.025 119.475 120.400 0.167 0.000 2.371 328 D HA -0.136 4.504 4.640 0.000 0.000 0.221 328 D C 0.258 176.628 176.300 0.117 0.000 0.986 328 D CA 0.409 54.491 54.000 0.136 0.000 0.899 328 D CB -0.569 40.290 40.800 0.098 0.000 0.902 328 D HN 0.150 nan 8.370 nan 0.000 0.530 329 D N 1.169 121.611 120.400 0.070 0.000 2.347 329 D HA -0.031 4.609 4.640 0.000 0.000 0.235 329 D C 1.469 177.769 176.300 -0.001 0.000 1.149 329 D CA -0.727 53.281 54.000 0.012 0.000 0.850 329 D CB 0.274 41.047 40.800 -0.046 0.000 1.061 329 D HN 0.277 nan 8.370 nan 0.000 0.487 330 W N 5.244 126.544 121.300 0.000 0.000 2.341 330 W HA -0.191 4.470 4.660 0.000 0.000 0.283 330 W C 0.889 177.370 176.519 -0.064 0.000 1.215 330 W CA 0.181 57.491 57.345 -0.058 0.000 1.211 330 W CB -0.545 28.858 29.460 -0.097 0.000 1.131 330 W HN 0.347 nan 8.180 nan 0.000 0.552 331 R N 0.704 120.627 120.500 -0.962 0.000 2.092 331 R HA -0.126 4.214 4.340 0.000 0.000 0.231 331 R C 2.475 178.574 176.300 -0.335 0.000 1.119 331 R CA 1.691 57.282 56.100 -0.848 0.000 0.970 331 R CB -0.835 29.028 30.300 -0.727 0.000 0.864 331 R HN 0.166 nan 8.270 nan 0.000 0.440 332 L N 1.350 122.447 121.223 -0.210 0.000 2.056 332 L HA -0.124 4.216 4.340 0.000 0.000 0.207 332 L C 2.055 178.884 176.870 -0.068 0.000 1.078 332 L CA 1.671 56.423 54.840 -0.147 0.000 0.749 332 L CB -0.224 41.737 42.059 -0.164 0.000 0.901 332 L HN -0.016 nan 8.230 nan 0.000 0.433 333 R N -0.476 120.017 120.500 -0.011 0.000 2.091 333 R HA -0.209 4.131 4.340 0.000 0.000 0.238 333 R C 2.193 178.498 176.300 0.007 0.000 1.136 333 R CA 1.457 57.587 56.100 0.051 0.000 0.959 333 R CB -0.469 29.875 30.300 0.073 0.000 0.856 333 R HN 0.397 nan 8.270 nan 0.000 0.437 334 E N 1.161 121.307 120.200 -0.090 0.000 2.077 334 E HA -0.141 4.209 4.350 0.000 0.000 0.193 334 E C 1.848 178.347 176.600 -0.168 0.000 0.989 334 E CA 1.595 57.882 56.400 -0.188 0.000 0.800 334 E CB -0.171 29.206 29.700 -0.539 0.000 0.746 334 E HN 0.313 nan 8.360 nan 0.000 0.452 335 A N 0.582 123.314 122.820 -0.147 0.000 1.883 335 A HA -0.155 4.165 4.320 0.000 0.000 0.217 335 A C 2.340 179.985 177.584 0.102 0.000 1.186 335 A CA 1.566 53.609 52.037 0.011 0.000 0.624 335 A CB -0.836 18.173 19.000 0.015 0.000 0.822 335 A HN 0.350 nan 8.150 nan 0.000 0.444 336 L N -0.845 120.450 121.223 0.121 0.000 2.042 336 L HA -0.206 4.134 4.340 0.000 0.000 0.210 336 L C 2.601 179.667 176.870 0.326 0.000 1.076 336 L CA 1.162 56.165 54.840 0.271 0.000 0.749 336 L CB -0.584 41.637 42.059 0.269 0.000 0.893 336 L HN 0.381 nan 8.230 nan 0.000 0.432 337 L N -0.695 120.645 121.223 0.195 0.000 2.056 337 L HA -0.215 4.125 4.340 0.000 0.000 0.207 337 L C 2.517 179.522 176.870 0.225 0.000 1.078 337 L CA 1.060 56.011 54.840 0.184 0.000 0.749 337 L CB -0.380 41.757 42.059 0.129 0.000 0.901 337 L HN 0.219 nan 8.230 nan 0.000 0.433 338 L N -0.315 121.015 121.223 0.178 0.000 2.079 338 L HA -0.223 4.117 4.340 0.000 0.000 0.210 338 L C 2.657 179.665 176.870 0.230 0.000 1.081 338 L CA 1.254 56.205 54.840 0.185 0.000 0.752 338 L CB -0.619 41.539 42.059 0.165 0.000 0.896 338 L HN 0.256 nan 8.230 nan 0.000 0.433 339 A N -1.051 121.942 122.820 0.289 0.000 2.167 339 A HA -0.099 4.221 4.320 0.000 0.000 0.214 339 A C 0.907 178.762 177.584 0.451 0.000 1.151 339 A CA 0.057 52.297 52.037 0.338 0.000 0.735 339 A CB -0.441 18.765 19.000 0.343 0.000 0.802 339 A HN 0.277 nan 8.150 nan 0.000 0.467 340 F N 1.612 121.715 119.950 0.255 0.000 2.404 340 F HA 0.316 4.844 4.527 0.000 0.000 0.359 340 F C 0.357 176.239 175.800 0.137 0.000 1.134 340 F CA -1.253 56.771 58.000 0.040 0.000 1.160 340 F CB 0.281 39.137 39.000 -0.241 0.000 1.186 340 F HN 0.086 nan 8.300 nan 0.000 0.526 341 N N 6.785 125.332 118.700 -0.255 0.000 2.895 341 N HA -0.082 4.658 4.740 0.000 0.000 0.277 341 N C 1.067 176.486 175.510 -0.152 0.000 1.185 341 N CA 0.074 53.077 53.050 -0.078 0.000 1.106 341 N CB -0.517 37.977 38.487 0.012 0.000 1.422 341 N HN 0.747 nan 8.380 nan 0.000 0.521 342 F N 2.603 122.527 119.950 -0.043 0.000 2.091 342 F HA -0.238 4.289 4.527 0.000 0.000 0.299 342 F C 1.531 177.403 175.800 0.119 0.000 1.103 342 F CA 1.740 59.818 58.000 0.129 0.000 1.228 342 F CB 0.277 39.468 39.000 0.318 0.000 0.984 342 F HN 0.331 nan 8.300 nan 0.000 0.477 343 E N 0.052 120.304 120.200 0.086 0.000 2.051 343 E HA -0.213 4.137 4.350 0.000 0.000 0.192 343 E C 1.951 178.498 176.600 -0.089 0.000 0.991 343 E CA 1.756 58.148 56.400 -0.012 0.000 0.799 343 E CB -0.876 28.917 29.700 0.154 0.000 0.748 343 E HN 0.531 nan 8.360 nan 0.000 0.449 344 F N 0.639 120.503 119.950 -0.143 0.000 2.146 344 F HA -0.066 4.461 4.527 0.000 0.000 0.298 344 F C 1.832 177.532 175.800 -0.167 0.000 1.096 344 F CA 1.086 59.007 58.000 -0.131 0.000 1.275 344 F CB -0.120 38.823 39.000 -0.095 0.000 1.008 344 F HN -0.048 nan 8.300 nan 0.000 0.480 345 I N 0.138 120.535 120.570 -0.287 0.000 2.202 345 I HA -0.315 3.855 4.170 0.000 0.000 0.242 345 I C 2.306 178.255 176.117 -0.280 0.000 1.091 345 I CA 1.545 62.663 61.300 -0.302 0.000 1.368 345 I CB -0.661 37.204 38.000 -0.225 0.000 1.058 345 I HN 0.175 nan 8.210 nan 0.000 0.410 346 N N 1.226 119.676 118.700 -0.416 0.000 2.069 346 N HA -0.233 4.507 4.740 0.000 0.000 0.191 346 N C 1.486 176.711 175.510 -0.476 0.000 1.031 346 N CA 1.857 54.551 53.050 -0.592 0.000 0.852 346 N CB -0.235 37.697 38.487 -0.925 0.000 1.018 346 N HN 0.191 nan 8.380 nan 0.000 0.423 347 D N -0.908 119.258 120.400 -0.390 0.000 2.104 347 D HA -0.110 4.530 4.640 0.000 0.000 0.194 347 D C 1.696 177.791 176.300 -0.341 0.000 0.994 347 D CA 1.459 55.275 54.000 -0.307 0.000 0.830 347 D CB -0.691 39.979 40.800 -0.217 0.000 0.959 347 D HN 0.344 nan 8.370 nan 0.000 0.452 348 T N 0.162 114.433 114.554 -0.471 0.000 2.737 348 T HA -0.057 4.294 4.350 0.000 0.000 0.265 348 T C 2.232 176.771 174.700 -0.267 0.000 1.038 348 T CA 0.813 62.655 62.100 -0.432 0.000 1.144 348 T CB -0.215 68.270 68.868 -0.637 0.000 0.866 348 T HN -0.030 nan 8.240 nan 0.000 0.434 349 V N 1.617 121.388 119.914 -0.239 0.000 2.407 349 V HA -0.032 4.089 4.120 0.000 0.000 0.245 349 V C 2.625 178.592 176.094 -0.212 0.000 1.041 349 V CA 1.899 64.112 62.300 -0.145 0.000 1.040 349 V CB -0.600 31.241 31.823 0.029 0.000 0.671 349 V HN 0.697 nan 8.190 nan 0.000 0.455 350 T N -3.050 111.295 114.554 -0.348 0.000 3.084 350 T HA 0.374 4.725 4.350 0.000 0.000 0.270 350 T C 1.343 175.875 174.700 -0.279 0.000 1.008 350 T CA 0.769 62.653 62.100 -0.360 0.000 0.900 350 T CB 0.658 69.170 68.868 -0.594 0.000 1.084 350 T HN 0.947 nan 8.240 nan 0.000 0.538 351 G N 0.906 109.560 108.800 -0.243 0.000 2.168 351 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 351 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 351 G C 1.156 175.944 174.900 -0.187 0.000 0.997 351 G CA 0.410 45.399 45.100 -0.185 0.000 0.708 351 G HN 1.876 nan 8.290 nan 0.000 0.520 352 G N -2.480 106.169 108.800 -0.252 0.000 2.143 352 G HA2 0.066 4.026 3.960 0.000 0.000 0.248 352 G HA3 0.066 4.026 3.960 0.000 0.000 0.248 352 G C 1.130 175.930 174.900 -0.166 0.000 0.991 352 G CA 1.438 46.410 45.100 -0.212 0.000 0.689 352 G HN 2.313 nan 8.290 nan 0.000 0.522 356 R N 0.757 121.229 120.500 -0.047 0.000 2.539 356 R HA 0.522 4.863 4.340 0.000 0.000 0.275 356 R C 0.120 176.288 176.300 -0.219 0.000 1.077 356 R CA -0.329 55.505 56.100 -0.443 0.000 1.097 356 R CB 0.071 29.651 30.300 -1.200 0.000 1.018 356 R HN 0.431 nan 8.270 nan 0.000 0.483 357 I N 3.507 123.956 120.570 -0.202 0.000 2.533 357 I HA 0.007 4.178 4.170 0.000 0.000 0.284 357 I C 1.151 177.152 176.117 -0.194 0.000 1.109 357 I CA 0.389 61.589 61.300 -0.166 0.000 1.412 357 I CB 1.250 39.143 38.000 -0.179 0.000 1.396 357 I HN 0.879 nan 8.210 nan 0.000 0.543 358 T N 0.061 114.530 114.554 -0.142 0.000 3.001 358 T HA 0.232 4.582 4.350 0.000 0.000 0.251 358 T C 0.482 175.146 174.700 -0.061 0.000 1.040 358 T CA 0.240 62.264 62.100 -0.126 0.000 0.985 358 T CB 0.157 68.944 68.868 -0.135 0.000 1.011 358 T HN 0.687 nan 8.240 nan 0.000 0.509 359 S N -0.967 114.709 115.700 -0.041 0.000 2.683 359 S HA 0.447 4.917 4.470 0.000 0.000 0.269 359 S C -0.366 174.226 174.600 -0.012 0.000 1.165 359 S CA -0.860 57.398 58.200 0.097 0.000 0.840 359 S CB 0.045 63.395 63.200 0.251 0.000 1.169 359 S HN -0.068 nan 8.310 nan 0.000 0.490 360 Y N -0.187 120.124 120.300 0.017 0.000 2.439 360 Y HA 0.292 4.842 4.550 0.000 0.000 0.292 360 Y C 1.003 176.675 175.900 -0.379 0.000 1.130 360 Y CA 1.094 59.081 58.100 -0.188 0.000 1.254 360 Y CB -0.145 38.137 38.460 -0.297 0.000 1.000 360 Y HN 0.598 nan 8.280 nan 0.000 0.554 361 F N -0.705 119.359 119.950 0.190 0.000 2.791 361 F HA 0.223 4.750 4.527 0.000 0.000 0.308 361 F C 0.740 176.576 175.800 0.059 0.000 1.138 361 F CA -1.002 57.074 58.000 0.127 0.000 1.294 361 F CB -0.300 38.781 39.000 0.134 0.000 0.975 361 F HN -0.266 nan 8.300 nan 0.000 0.512 362 S N -0.430 115.339 115.700 0.114 0.000 2.566 362 S HA 0.398 4.868 4.470 0.000 0.000 0.280 362 S C 1.441 176.071 174.600 0.050 0.000 1.343 362 S CA 0.173 58.400 58.200 0.045 0.000 1.036 362 S CB 1.000 64.184 63.200 -0.026 0.000 0.866 362 S HN 0.855 nan 8.310 nan 0.000 0.526 363 G N 0.483 109.300 108.800 0.028 0.000 2.162 363 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 363 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 363 G C 0.219 175.149 174.900 0.051 0.000 0.976 363 G CA 0.675 45.793 45.100 0.030 0.000 0.655 363 G HN 1.766 nan 8.290 nan 0.000 0.533 364 T N -3.113 111.487 114.554 0.077 0.000 2.887 364 T HA 0.568 4.918 4.350 0.000 0.000 0.292 364 T C 0.582 175.318 174.700 0.060 0.000 1.087 364 T CA 0.477 62.627 62.100 0.083 0.000 1.009 364 T CB 1.879 70.832 68.868 0.142 0.000 1.203 364 T HN 0.230 nan 8.240 nan 0.000 0.518 365 D N 0.293 120.717 120.400 0.040 0.000 2.336 365 D HA 0.053 4.693 4.640 0.000 0.000 0.229 365 D C 1.405 177.704 176.300 -0.001 0.000 1.061 365 D CA 0.091 54.102 54.000 0.017 0.000 0.875 365 D CB -0.401 40.405 40.800 0.009 0.000 0.904 365 D HN 0.525 nan 8.370 nan 0.000 0.525 366 L N -0.150 121.070 121.223 -0.005 0.000 2.509 366 L HA 0.269 4.609 4.340 0.000 0.000 0.222 366 L C 1.261 178.116 176.870 -0.025 0.000 1.123 366 L CA -0.154 54.617 54.840 -0.115 0.000 0.856 366 L CB -0.212 41.635 42.059 -0.353 0.000 0.985 366 L HN 0.010 nan 8.230 nan 0.000 0.456 367 A N 0.501 123.383 122.820 0.105 0.000 2.511 367 A HA 0.090 4.410 4.320 0.000 0.000 0.242 367 A C -0.206 177.438 177.584 0.100 0.000 1.069 367 A CA -0.307 51.815 52.037 0.141 0.000 0.763 367 A CB -0.364 18.666 19.000 0.050 0.000 1.001 367 A HN 0.331 nan 8.150 nan 0.000 0.498 368 Y N 0.878 121.224 120.300 0.076 0.000 2.578 368 Y HA 0.462 5.012 4.550 0.000 0.000 0.339 368 Y C 0.431 176.356 175.900 0.041 0.000 1.231 368 Y CA -0.582 57.546 58.100 0.047 0.000 1.461 368 Y CB 0.385 38.877 38.460 0.052 0.000 1.323 368 Y HN 0.616 nan 8.280 nan 0.000 0.590 369 R N 4.741 125.295 120.500 0.090 0.000 2.390 369 R HA 0.383 4.723 4.340 0.000 0.000 0.291 369 R C -2.292 174.025 176.300 0.028 0.000 1.070 369 R CA -1.883 54.218 56.100 0.002 0.000 1.014 369 R CB 0.214 30.538 30.300 0.040 0.000 1.007 369 R HN 0.599 nan 8.270 nan 0.000 0.466 370 P HA 0.270 nan 4.420 nan 0.000 0.272 370 P C 0.026 177.366 177.300 0.066 0.000 1.230 370 P CA 0.013 63.112 63.100 -0.002 0.000 0.788 370 P CB 0.800 32.466 31.700 -0.056 0.000 0.949 371 G N 0.500 109.357 108.800 0.096 0.000 2.582 371 G HA2 -0.109 3.851 3.960 0.000 0.000 0.222 371 G HA3 -0.109 3.851 3.960 0.000 0.000 0.222 371 G C -0.706 174.249 174.900 0.092 0.000 1.311 371 G CA -0.568 44.578 45.100 0.076 0.000 0.915 371 G HN 0.639 nan 8.290 nan 0.000 0.528 372 T N 1.210 115.802 114.554 0.064 0.000 2.916 372 T HA 0.543 4.893 4.350 0.000 0.000 0.303 372 T C 1.017 175.751 174.700 0.056 0.000 1.025 372 T CA 0.832 62.964 62.100 0.054 0.000 1.142 372 T CB 1.102 69.992 68.868 0.037 0.000 0.947 372 T HN 1.836 nan 8.240 nan 0.000 0.544 373 A N 3.295 126.143 122.820 0.047 0.000 2.440 373 A HA 0.588 4.908 4.320 0.000 0.000 0.251 373 A C 0.711 178.313 177.584 0.030 0.000 1.089 373 A CA -0.439 51.623 52.037 0.041 0.000 0.779 373 A CB 0.057 19.069 19.000 0.018 0.000 1.022 373 A HN 1.020 nan 8.150 nan 0.000 0.492 374 S N 1.079 116.798 115.700 0.031 0.000 2.776 374 S HA 0.866 5.336 4.470 0.000 0.000 0.292 374 S C 0.562 175.175 174.600 0.021 0.000 1.187 374 S CA 0.284 58.498 58.200 0.023 0.000 0.834 374 S CB 0.544 63.758 63.200 0.023 0.000 1.199 374 S HN 2.651 nan 8.310 nan 0.000 0.514 375 G N 1.940 110.750 108.800 0.017 0.000 2.582 375 G HA2 -0.344 3.616 3.960 0.000 0.000 0.288 375 G HA3 -0.344 3.616 3.960 0.000 0.000 0.288 375 G C 0.562 175.471 174.900 0.014 0.000 1.247 375 G CA 1.076 46.185 45.100 0.014 0.000 0.972 375 G HN 1.145 nan 8.290 nan 0.000 0.557 376 R N 0.695 121.203 120.500 0.014 0.000 2.115 376 R HA 0.015 4.355 4.340 0.000 0.000 0.230 376 R C 2.524 178.835 176.300 0.019 0.000 1.111 376 R CA 2.523 58.632 56.100 0.015 0.000 0.976 376 R CB -0.732 29.575 30.300 0.012 0.000 0.870 376 R HN 0.739 nan 8.270 nan 0.000 0.445 377 E N -0.583 119.629 120.200 0.021 0.000 2.077 377 E HA -0.174 4.176 4.350 0.000 0.000 0.193 377 E C 1.666 178.280 176.600 0.023 0.000 0.989 377 E CA 1.227 57.640 56.400 0.022 0.000 0.800 377 E CB -0.157 29.560 29.700 0.027 0.000 0.746 377 E HN 0.423 nan 8.360 nan 0.000 0.452 378 A N 1.223 124.055 122.820 0.020 0.000 1.902 378 A HA -0.221 4.100 4.320 0.000 0.000 0.217 378 A C 1.902 179.497 177.584 0.018 0.000 1.181 378 A CA 1.611 53.659 52.037 0.017 0.000 0.623 378 A CB -0.503 18.505 19.000 0.013 0.000 0.818 378 A HN 0.334 nan 8.150 nan 0.000 0.443 379 E N -0.113 120.096 120.200 0.016 0.000 2.085 379 E HA -0.185 4.165 4.350 0.000 0.000 0.194 379 E C 1.949 178.564 176.600 0.025 0.000 0.994 379 E CA 1.276 57.683 56.400 0.011 0.000 0.801 379 E CB -0.341 29.365 29.700 0.009 0.000 0.743 379 E HN 0.639 nan 8.360 nan 0.000 0.453 380 L N 0.433 121.683 121.223 0.046 0.000 2.056 380 L HA -0.179 4.161 4.340 0.000 0.000 0.207 380 L C 2.420 179.387 176.870 0.162 0.000 1.078 380 L CA 0.925 55.818 54.840 0.089 0.000 0.749 380 L CB -0.214 41.888 42.059 0.073 0.000 0.901 380 L HN 0.161 nan 8.230 nan 0.000 0.433 381 L N -1.141 120.155 121.223 0.122 0.000 2.307 381 L HA 0.013 4.353 4.340 0.000 0.000 0.211 381 L C 2.802 179.757 176.870 0.141 0.000 1.099 381 L CA 0.505 55.453 54.840 0.179 0.000 0.816 381 L CB -0.514 41.589 42.059 0.072 0.000 0.952 381 L HN 0.166 nan 8.230 nan 0.000 0.455 382 A N 1.268 124.112 122.820 0.040 0.000 1.927 382 A HA -0.173 4.147 4.320 0.000 0.000 0.220 382 A C -0.151 177.382 177.584 -0.085 0.000 1.185 382 A CA 1.872 53.900 52.037 -0.016 0.000 0.639 382 A CB -1.862 17.122 19.000 -0.028 0.000 0.820 382 A HN 0.290 nan 8.150 nan 0.000 0.451 383 P HA -0.076 nan 4.420 nan 0.000 0.225 383 P C 0.310 177.276 177.300 -0.555 0.000 1.148 383 P CA 0.781 63.627 63.100 -0.424 0.000 0.779 383 P CB -0.119 31.196 31.700 -0.642 0.000 0.780 384 F N -1.623 118.312 119.950 -0.025 0.000 2.641 384 F HA 0.391 4.919 4.527 0.000 0.000 0.302 384 F C 2.018 177.793 175.800 -0.041 0.000 1.098 384 F CA -0.367 57.615 58.000 -0.030 0.000 1.318 384 F CB -0.963 38.018 39.000 -0.031 0.000 1.035 384 F HN -0.131 nan 8.300 nan 0.000 0.551 385 A N 0.531 123.378 122.820 0.044 0.000 1.978 385 A HA -0.132 4.188 4.320 0.000 0.000 0.220 385 A C 2.477 180.066 177.584 0.008 0.000 1.170 385 A CA 1.865 53.911 52.037 0.015 0.000 0.636 385 A CB -0.873 18.119 19.000 -0.014 0.000 0.810 385 A HN 0.332 nan 8.150 nan 0.000 0.448 386 A N -0.324 122.506 122.820 0.017 0.000 2.015 386 A HA -0.124 4.197 4.320 0.000 0.000 0.219 386 A C 1.499 179.096 177.584 0.022 0.000 1.163 386 A CA 1.594 53.640 52.037 0.015 0.000 0.646 386 A CB -0.295 18.714 19.000 0.016 0.000 0.806 386 A HN 0.520 nan 8.150 nan 0.000 0.448 387 D N -0.604 119.828 120.400 0.053 0.000 2.349 387 D HA 0.182 4.823 4.640 0.000 0.000 0.214 387 D C 0.194 176.486 176.300 -0.013 0.000 1.063 387 D CA 0.077 54.101 54.000 0.041 0.000 0.847 387 D CB 0.168 41.022 40.800 0.090 0.000 0.933 387 D HN 0.368 nan 8.370 nan 0.000 0.513 388 L N 1.968 123.169 121.223 -0.037 0.000 2.350 388 L HA 0.290 4.631 4.340 0.000 0.000 0.275 388 L C -2.128 174.621 176.870 -0.201 0.000 1.099 388 L CA -1.848 52.929 54.840 -0.105 0.000 0.808 388 L CB 0.382 42.387 42.059 -0.090 0.000 1.149 388 L HN -0.353 nan 8.230 nan 0.000 0.442 389 P HA 0.115 nan 4.420 nan 0.000 0.266 389 P C -2.468 174.512 177.300 -0.534 0.000 1.195 389 P CA -0.931 61.881 63.100 -0.480 0.000 0.768 389 P CB -0.158 31.239 31.700 -0.505 0.000 0.838 390 P HA 0.020 nan 4.420 nan 0.000 0.265 390 P C 1.065 178.105 177.300 -0.433 0.000 1.187 390 P CA 1.339 64.070 63.100 -0.614 0.000 0.766 390 P CB 0.109 31.253 31.700 -0.926 0.000 0.820 391 G N 1.524 110.207 108.800 -0.195 0.000 2.199 391 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 391 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 391 G C 1.230 176.113 174.900 -0.029 0.000 0.982 391 G CA 0.702 45.776 45.100 -0.043 0.000 0.632 391 G HN 0.477 nan 8.290 nan 0.000 0.529 392 T N 1.026 115.502 114.554 -0.131 0.000 2.622 392 T HA -0.066 4.284 4.350 0.000 0.000 0.266 392 T C 2.298 176.953 174.700 -0.075 0.000 1.047 392 T CA 1.589 63.608 62.100 -0.134 0.000 1.159 392 T CB -0.154 68.604 68.868 -0.183 0.000 0.863 392 T HN 0.150 nan 8.240 nan 0.000 0.422 393 L N 0.916 122.106 121.223 -0.054 0.000 2.179 393 L HA 0.101 4.441 4.340 0.000 0.000 0.208 393 L C 2.357 179.230 176.870 0.005 0.000 1.096 393 L CA 1.532 56.358 54.840 -0.024 0.000 0.779 393 L CB -1.338 40.709 42.059 -0.019 0.000 0.922 393 L HN 0.246 nan 8.230 nan 0.000 0.443 394 E N 0.090 120.298 120.200 0.012 0.000 2.274 394 E HA 0.195 4.545 4.350 0.000 0.000 0.194 394 E C 0.882 177.516 176.600 0.058 0.000 0.996 394 E CA 0.695 57.115 56.400 0.033 0.000 0.840 394 E CB -0.126 29.595 29.700 0.036 0.000 0.772 394 E HN 0.383 nan 8.360 nan 0.000 0.491 395 G N 0.492 109.339 108.800 0.078 0.000 2.768 395 G HA2 -0.188 3.773 3.960 0.000 0.000 0.666 395 G HA3 -0.188 3.773 3.960 0.000 0.000 0.666 395 G C -1.185 173.809 174.900 0.156 0.000 1.162 395 G CA -0.660 44.516 45.100 0.126 0.000 1.226 395 G HN 0.159 nan 8.290 nan 0.000 0.535 396 Y N 1.961 122.301 120.300 0.066 0.000 2.310 396 Y HA 0.726 5.277 4.550 0.001 0.000 0.326 396 Y C 0.267 176.265 175.900 0.163 0.000 1.151 396 Y CA 0.207 58.349 58.100 0.069 0.000 1.195 396 Y CB 1.538 39.991 38.460 -0.013 0.000 1.210 396 Y HN 1.253 nan 8.280 nan 0.000 0.483 397 A N 6.057 128.386 122.820 -0.818 0.000 2.515 397 A HA 0.570 4.890 4.320 0.000 0.000 0.298 397 A C -1.521 175.528 177.584 -0.891 0.000 1.059 397 A CA -0.992 50.695 52.037 -0.583 0.000 0.698 397 A CB 0.945 19.800 19.000 -0.240 0.000 1.289 397 A HN 0.856 nan 8.150 nan 0.000 0.404 398 L N 1.996 122.967 121.223 -0.420 0.000 2.514 398 L HA 0.183 4.523 4.340 0.000 0.000 0.280 398 L C -1.800 174.987 176.870 -0.140 0.000 1.223 398 L CA -1.007 53.717 54.840 -0.194 0.000 0.864 398 L CB 0.018 42.040 42.059 -0.061 0.000 1.118 398 L HN 0.461 nan 8.230 nan 0.000 0.494 399 P HA 0.072 nan 4.420 nan 0.000 0.268 399 P C -1.276 176.054 177.300 0.051 0.000 1.205 399 P CA -0.081 63.034 63.100 0.025 0.000 0.771 399 P CB 0.448 32.205 31.700 0.096 0.000 0.858 400 Q N 1.196 121.027 119.800 0.052 0.000 2.333 400 Q HA 0.499 4.839 4.340 0.000 0.000 0.268 400 Q C 0.593 176.652 176.000 0.099 0.000 1.007 400 Q CA -0.717 55.134 55.803 0.080 0.000 0.810 400 Q CB 2.123 30.889 28.738 0.047 0.000 1.264 400 Q HN 0.542 nan 8.270 nan 0.000 0.452 401 G N 1.242 110.122 108.800 0.134 0.000 2.684 401 G HA2 -0.011 3.950 3.960 0.000 0.000 0.255 401 G HA3 -0.011 3.950 3.960 0.000 0.000 0.255 401 G C 0.343 175.298 174.900 0.091 0.000 1.219 401 G CA -0.255 44.914 45.100 0.115 0.000 0.901 401 G HN 0.797 nan 8.290 nan 0.000 0.548 402 D N -2.293 118.149 120.400 0.070 0.000 2.340 402 D HA 0.191 4.832 4.640 0.000 0.000 0.220 402 D C 1.582 177.914 176.300 0.054 0.000 1.039 402 D CA 0.776 54.808 54.000 0.053 0.000 0.866 402 D CB 0.004 40.825 40.800 0.036 0.000 0.913 402 D HN 1.073 nan 8.370 nan 0.000 0.523 403 G N -0.031 108.812 108.800 0.072 0.000 2.213 403 G HA2 -0.260 3.701 3.960 0.000 0.000 0.236 403 G HA3 -0.260 3.701 3.960 0.000 0.000 0.236 403 G C 0.536 175.481 174.900 0.077 0.000 0.991 403 G CA 0.460 45.608 45.100 0.079 0.000 0.629 403 G HN 0.808 nan 8.290 nan 0.000 0.517 404 T N -1.896 112.674 114.554 0.027 0.000 2.902 404 T HA 0.783 5.133 4.350 0.000 0.000 0.280 404 T C 1.694 176.283 174.700 -0.185 0.000 0.992 404 T CA 0.488 62.564 62.100 -0.039 0.000 1.015 404 T CB 1.754 70.588 68.868 -0.057 0.000 1.044 404 T HN 1.374 nan 8.240 nan 0.000 0.520 405 A N 1.080 123.636 122.820 -0.439 0.000 1.908 405 A HA -0.071 4.249 4.320 0.000 0.000 0.218 405 A C 2.539 179.809 177.584 -0.522 0.000 1.181 405 A CA 1.264 52.695 52.037 -1.010 0.000 0.627 405 A CB -0.707 17.708 19.000 -0.975 0.000 0.818 405 A HN 0.896 nan 8.150 nan 0.000 0.445 406 R N -1.885 118.446 120.500 -0.281 0.000 2.119 406 R HA -0.050 4.290 4.340 0.000 0.000 0.222 406 R C 0.551 176.796 176.300 -0.092 0.000 1.088 406 R CA 0.606 56.610 56.100 -0.160 0.000 0.984 406 R CB -0.179 30.057 30.300 -0.106 0.000 0.884 406 R HN 0.548 nan 8.270 nan 0.000 0.447 407 N N 0.675 119.333 118.700 -0.069 0.000 2.727 407 N HA -0.230 4.510 4.740 0.000 0.000 0.249 407 N C 0.579 176.095 175.510 0.010 0.000 1.048 407 N CA 0.549 53.593 53.050 -0.010 0.000 0.714 407 N CB -0.664 37.830 38.487 0.011 0.000 0.959 407 N HN 0.265 nan 8.380 nan 0.000 0.544 408 R N -0.777 119.723 120.500 -0.000 0.000 2.096 408 R HA -0.147 4.193 4.340 0.000 0.000 0.240 408 R C 1.381 177.698 176.300 0.029 0.000 1.139 408 R CA 2.295 58.400 56.100 0.009 0.000 0.952 408 R CB -0.399 29.902 30.300 0.000 0.000 0.854 408 R HN 0.451 nan 8.270 nan 0.000 0.436 409 T N 0.854 115.429 114.554 0.035 0.000 2.708 409 T HA -0.088 4.262 4.350 0.000 0.000 0.266 409 T C 1.458 176.200 174.700 0.069 0.000 1.037 409 T CA 1.593 63.721 62.100 0.047 0.000 1.146 409 T CB -0.286 68.609 68.868 0.045 0.000 0.865 409 T HN 0.333 nan 8.240 nan 0.000 0.435 410 N N 0.937 119.684 118.700 0.080 0.000 2.270 410 N HA 0.118 4.858 4.740 0.000 0.000 0.181 410 N C 1.801 177.381 175.510 0.117 0.000 1.016 410 N CA 0.494 53.610 53.050 0.110 0.000 0.870 410 N CB -0.487 38.070 38.487 0.117 0.000 0.979 410 N HN 0.293 nan 8.380 nan 0.000 0.431 411 L N 0.521 121.798 121.223 0.090 0.000 2.046 411 L HA -0.111 4.229 4.340 0.000 0.000 0.208 411 L C 2.194 179.110 176.870 0.077 0.000 1.077 411 L CA 0.999 55.890 54.840 0.084 0.000 0.747 411 L CB -0.107 41.985 42.059 0.055 0.000 0.896 411 L HN 0.128 nan 8.230 nan 0.000 0.432 412 R N -0.226 120.313 120.500 0.064 0.000 2.081 412 R HA -0.171 4.170 4.340 0.000 0.000 0.235 412 R C 2.181 178.523 176.300 0.071 0.000 1.131 412 R CA 1.164 57.296 56.100 0.053 0.000 0.960 412 R CB -0.777 29.545 30.300 0.037 0.000 0.856 412 R HN 0.307 nan 8.270 nan 0.000 0.436 413 R N 0.548 121.110 120.500 0.104 0.000 2.081 413 R HA -0.067 4.273 4.340 0.000 0.000 0.235 413 R C 2.147 178.602 176.300 0.259 0.000 1.131 413 R CA 1.561 57.755 56.100 0.158 0.000 0.960 413 R CB -0.305 30.120 30.300 0.208 0.000 0.856 413 R HN 0.245 nan 8.270 nan 0.000 0.436 414 A N 0.498 123.455 122.820 0.228 0.000 1.883 414 A HA -0.149 4.171 4.320 0.000 0.000 0.217 414 A C 2.359 180.041 177.584 0.165 0.000 1.186 414 A CA 1.800 53.971 52.037 0.224 0.000 0.624 414 A CB -1.004 18.088 19.000 0.153 0.000 0.822 414 A HN 0.514 nan 8.150 nan 0.000 0.444 415 A N -0.771 122.110 122.820 0.100 0.000 1.908 415 A HA -0.255 4.065 4.320 0.000 0.000 0.218 415 A C 2.129 179.743 177.584 0.050 0.000 1.181 415 A CA 1.827 53.899 52.037 0.058 0.000 0.627 415 A CB -0.605 18.418 19.000 0.039 0.000 0.818 415 A HN 0.680 nan 8.150 nan 0.000 0.445 416 Q N -1.797 118.022 119.800 0.031 0.000 2.119 416 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 416 Q C 1.805 177.748 176.000 -0.095 0.000 0.972 416 Q CA 1.419 57.189 55.803 -0.054 0.000 0.847 416 Q CB -0.268 28.397 28.738 -0.121 0.000 0.903 416 Q HN 0.702 nan 8.270 nan 0.000 0.433 417 F N 0.643 120.585 119.950 -0.013 0.000 2.171 417 F HA -0.189 4.338 4.527 0.000 0.000 0.300 417 F C 1.955 177.714 175.800 -0.069 0.000 1.090 417 F CA 1.061 59.025 58.000 -0.060 0.000 1.293 417 F CB -0.210 38.751 39.000 -0.066 0.000 1.013 417 F HN 0.026 nan 8.300 nan 0.000 0.486 418 L N -0.610 120.689 121.223 0.128 0.000 2.046 418 L HA -0.188 4.153 4.340 0.000 0.000 0.208 418 L C 2.602 179.571 176.870 0.164 0.000 1.077 418 L CA 1.317 56.197 54.840 0.066 0.000 0.747 418 L CB -0.664 41.370 42.059 -0.042 0.000 0.896 418 L HN 0.094 nan 8.230 nan 0.000 0.432 419 E N 0.466 120.719 120.200 0.090 0.000 2.051 419 E HA -0.263 4.088 4.350 0.000 0.000 0.192 419 E C 2.117 178.739 176.600 0.037 0.000 0.991 419 E CA 1.587 58.025 56.400 0.063 0.000 0.799 419 E CB -0.058 29.652 29.700 0.016 0.000 0.748 419 E HN 0.539 nan 8.360 nan 0.000 0.449 420 Q N -0.289 119.509 119.800 -0.003 0.000 2.112 420 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 420 Q C 1.885 177.882 176.000 -0.005 0.000 0.987 420 Q CA 1.741 57.527 55.803 -0.029 0.000 0.858 420 Q CB -0.228 28.462 28.738 -0.081 0.000 0.905 420 Q HN 0.270 nan 8.270 nan 0.000 0.420 421 A N -0.333 122.518 122.820 0.051 0.000 2.252 421 A HA 0.292 4.612 4.320 0.000 0.000 0.207 421 A C 1.353 178.953 177.584 0.028 0.000 1.194 421 A CA 0.745 52.825 52.037 0.071 0.000 0.809 421 A CB -0.396 18.708 19.000 0.173 0.000 0.814 421 A HN 0.499 nan 8.150 nan 0.000 0.482 422 G N -1.986 106.815 108.800 0.003 0.000 2.141 422 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 422 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 422 G C -0.066 174.711 174.900 -0.205 0.000 0.982 422 G CA 0.083 45.111 45.100 -0.120 0.000 0.662 422 G HN 0.318 nan 8.290 nan 0.000 0.527 423 F N 0.953 120.872 119.950 -0.052 0.000 2.389 423 F HA 0.749 5.276 4.527 0.000 0.000 0.337 423 F C 1.135 176.915 175.800 -0.033 0.000 1.112 423 F CA -0.292 57.680 58.000 -0.045 0.000 1.192 423 F CB 0.884 39.856 39.000 -0.047 0.000 1.185 423 F HN -0.093 nan 8.300 nan 0.000 0.552 424 R N 2.776 123.353 120.500 0.128 0.000 2.621 424 R HA 0.434 4.774 4.340 0.000 0.000 0.284 424 R C -1.132 175.209 176.300 0.068 0.000 0.998 424 R CA -0.803 55.337 56.100 0.067 0.000 0.895 424 R CB 2.210 32.520 30.300 0.016 0.000 1.195 424 R HN 0.490 nan 8.270 nan 0.000 0.450 425 I N 2.275 122.874 120.570 0.049 0.000 2.396 425 I HA 0.134 4.304 4.170 0.000 0.000 0.289 425 I C 0.291 176.423 176.117 0.023 0.000 1.056 425 I CA -0.121 61.200 61.300 0.036 0.000 1.365 425 I CB 0.961 38.977 38.000 0.027 0.000 1.407 425 I HN 0.481 nan 8.210 nan 0.000 0.509 426 E N 6.420 126.633 120.200 0.022 0.000 2.220 426 E HA 0.212 4.562 4.350 0.000 0.000 0.256 426 E C -0.264 176.344 176.600 0.012 0.000 0.881 426 E CA -0.428 55.980 56.400 0.013 0.000 0.766 426 E CB 0.789 30.495 29.700 0.010 0.000 1.187 426 E HN 0.454 nan 8.360 nan 0.000 0.419 427 Q N 3.474 123.279 119.800 0.009 0.000 2.463 427 Q HA -0.281 4.059 4.340 0.000 0.000 0.299 427 Q C 0.570 176.575 176.000 0.009 0.000 1.353 427 Q CA 1.097 56.904 55.803 0.008 0.000 0.828 427 Q CB -1.582 27.160 28.738 0.006 0.000 1.157 427 Q HN 1.213 nan 8.270 nan 0.000 0.436 428 G N -0.502 108.304 108.800 0.010 0.000 2.184 428 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 428 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 428 G C -0.217 174.690 174.900 0.013 0.000 0.975 428 G CA 0.544 45.650 45.100 0.010 0.000 0.642 428 G HN 0.526 nan 8.290 nan 0.000 0.536 429 Q N -0.364 119.447 119.800 0.018 0.000 2.331 429 Q HA 0.669 5.009 4.340 0.000 0.000 0.267 429 Q C -0.598 175.425 176.000 0.037 0.000 1.006 429 Q CA -1.098 54.719 55.803 0.024 0.000 0.818 429 Q CB 1.339 30.090 28.738 0.022 0.000 1.276 429 Q HN 0.302 nan 8.270 nan 0.000 0.450 430 L N 5.470 126.720 121.223 0.046 0.000 2.315 430 L HA 0.354 4.695 4.340 0.000 0.000 0.283 430 L C -1.401 175.549 176.870 0.133 0.000 1.089 430 L CA 0.239 55.129 54.840 0.084 0.000 0.833 430 L CB 0.407 42.499 42.059 0.056 0.000 1.170 430 L HN 0.603 nan 8.230 nan 0.000 0.442 431 L N 5.000 126.303 121.223 0.133 0.000 2.309 431 L HA 0.586 4.927 4.340 0.000 0.000 0.282 431 L C 0.984 177.896 176.870 0.071 0.000 1.036 431 L CA -0.695 54.202 54.840 0.096 0.000 0.806 431 L CB 1.391 43.464 42.059 0.024 0.000 1.220 431 L HN 0.710 nan 8.230 nan 0.000 0.429 432 G N 1.636 110.404 108.800 -0.053 0.000 2.634 432 G HA2 0.227 4.188 3.960 0.000 0.000 0.255 432 G HA3 0.227 4.188 3.960 0.000 0.000 0.255 432 G C -1.599 173.036 174.900 -0.442 0.000 1.205 432 G CA -0.888 43.885 45.100 -0.546 0.000 0.884 432 G HN 0.503 nan 8.290 nan 0.000 0.549 433 P HA -0.112 nan 4.420 nan 0.000 0.220 433 P C 0.816 177.997 177.300 -0.198 0.000 1.144 433 P CA 1.464 64.375 63.100 -0.314 0.000 0.800 433 P CB 0.110 31.627 31.700 -0.305 0.000 0.772 434 D N -1.812 118.475 120.400 -0.189 0.000 2.340 434 D HA 0.096 4.736 4.640 0.000 0.000 0.220 434 D C 1.499 177.747 176.300 -0.086 0.000 1.039 434 D CA 0.582 54.512 54.000 -0.116 0.000 0.866 434 D CB -0.914 39.827 40.800 -0.098 0.000 0.913 434 D HN 0.243 nan 8.370 nan 0.000 0.523 435 G N -0.375 108.368 108.800 -0.094 0.000 2.179 435 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 435 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 435 G C 0.469 175.350 174.900 -0.033 0.000 0.977 435 G CA 0.136 45.203 45.100 -0.056 0.000 0.641 435 G HN 0.845 nan 8.290 nan 0.000 0.533 436 A N 0.923 123.721 122.820 -0.037 0.000 2.363 436 A HA 0.712 5.032 4.320 0.000 0.000 0.270 436 A C -1.655 175.943 177.584 0.024 0.000 1.121 436 A CA -0.991 51.042 52.037 -0.008 0.000 0.800 436 A CB 0.486 19.479 19.000 -0.010 0.000 1.052 436 A HN 0.166 nan 8.150 nan 0.000 0.493 437 P HA 0.172 nan 4.420 nan 0.000 0.268 437 P C -0.513 176.836 177.300 0.080 0.000 1.205 437 P CA -0.296 62.840 63.100 0.060 0.000 0.771 437 P CB 0.413 32.138 31.700 0.041 0.000 0.858 438 L N 3.188 124.476 121.223 0.110 0.000 2.315 438 L HA 0.515 4.855 4.340 0.000 0.000 0.283 438 L C -0.369 176.527 176.870 0.042 0.000 1.089 438 L CA -0.070 54.817 54.840 0.079 0.000 0.833 438 L CB -0.760 41.307 42.059 0.013 0.000 1.170 438 L HN 0.411 nan 8.230 nan 0.000 0.442 439 A N 5.738 128.593 122.820 0.059 0.000 2.343 439 A HA 0.686 5.006 4.320 0.000 0.000 0.308 439 A C -1.326 176.323 177.584 0.108 0.000 1.092 439 A CA -0.590 51.490 52.037 0.072 0.000 0.751 439 A CB 0.865 19.905 19.000 0.066 0.000 1.203 439 A HN 0.552 nan 8.150 nan 0.000 0.452 440 L N 2.325 123.612 121.223 0.106 0.000 2.276 440 L HA 0.434 4.774 4.340 0.000 0.000 0.286 440 L C 0.614 177.473 176.870 -0.018 0.000 1.061 440 L CA 0.342 55.209 54.840 0.045 0.000 0.807 440 L CB 0.995 43.005 42.059 -0.082 0.000 1.177 440 L HN 0.690 nan 8.230 nan 0.000 0.429 441 R N 3.886 124.334 120.500 -0.087 0.000 2.204 441 R HA 0.361 4.701 4.340 0.000 0.000 0.341 441 R C -1.145 175.076 176.300 -0.132 0.000 1.035 441 R CA -0.302 55.785 56.100 -0.021 0.000 0.887 441 R CB 0.355 30.668 30.300 0.020 0.000 1.114 441 R HN 0.282 nan 8.270 nan 0.000 0.473 442 F N 3.281 123.227 119.950 -0.006 0.000 2.411 442 F HA 0.220 4.747 4.527 0.000 0.000 0.350 442 F C 0.243 176.072 175.800 0.049 0.000 1.114 442 F CA -0.896 57.093 58.000 -0.019 0.000 1.135 442 F CB 0.857 39.798 39.000 -0.099 0.000 1.120 442 F HN 0.254 nan 8.300 nan 0.000 0.495 443 L N 5.528 126.890 121.223 0.231 0.000 2.257 443 L HA 0.587 4.927 4.340 0.000 0.000 0.290 443 L C -1.366 175.693 176.870 0.315 0.000 1.044 443 L CA -0.269 54.715 54.840 0.240 0.000 0.810 443 L CB 0.305 42.475 42.059 0.185 0.000 1.193 443 L HN 0.429 nan 8.230 nan 0.000 0.425 444 L N 4.837 126.208 121.223 0.247 0.000 2.341 444 L HA 0.582 4.922 4.340 0.000 0.000 0.267 444 L C 0.108 176.978 176.870 -0.001 0.000 1.009 444 L CA -0.476 54.439 54.840 0.124 0.000 0.819 444 L CB 1.915 44.031 42.059 0.095 0.000 1.323 444 L HN 0.508 nan 8.230 nan 0.000 0.425 445 R N 1.173 121.495 120.500 -0.297 0.000 2.543 445 R HA 0.118 4.459 4.340 0.000 0.000 0.277 445 R C 0.832 177.070 176.300 -0.103 0.000 1.074 445 R CA -0.183 55.754 56.100 -0.272 0.000 1.076 445 R CB 0.471 30.518 30.300 -0.420 0.000 0.993 445 R HN 0.602 nan 8.270 nan 0.000 0.459 446 Q N 1.186 120.960 119.800 -0.044 0.000 2.152 446 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 446 Q C 1.807 177.789 176.000 -0.029 0.000 0.985 446 Q CA 1.917 57.710 55.803 -0.017 0.000 0.863 446 Q CB -0.088 28.649 28.738 -0.002 0.000 0.904 446 Q HN 0.913 nan 8.270 nan 0.000 0.422 447 G N -0.113 108.657 108.800 -0.050 0.000 2.920 447 G HA2 -0.123 3.838 3.960 0.000 0.000 0.208 447 G HA3 -0.123 3.838 3.960 0.000 0.000 0.208 447 G C 0.091 174.960 174.900 -0.051 0.000 1.159 447 G CA -0.076 44.998 45.100 -0.045 0.000 0.784 447 G HN 0.122 nan 8.290 nan 0.000 0.535 448 D N 1.170 121.530 120.400 -0.067 0.000 2.845 448 D HA 0.120 4.761 4.640 0.000 0.000 0.235 448 D C 2.135 178.420 176.300 -0.025 0.000 1.158 448 D CA 0.134 54.096 54.000 -0.065 0.000 0.990 448 D CB 0.048 40.785 40.800 -0.106 0.000 1.094 448 D HN 0.213 nan 8.370 nan 0.000 0.486 449 S N 0.277 115.968 115.700 -0.014 0.000 2.400 449 S HA -0.142 4.329 4.470 0.000 0.000 0.232 449 S C 0.876 175.486 174.600 0.017 0.000 1.025 449 S CA 0.297 58.499 58.200 0.003 0.000 0.993 449 S CB 0.005 63.206 63.200 0.002 0.000 0.808 449 S HN 0.248 nan 8.310 nan 0.000 0.478 453 T N 0.995 115.585 114.554 0.059 0.000 2.746 453 T HA -0.098 4.252 4.350 0.000 0.000 0.267 453 T C 1.817 176.569 174.700 0.085 0.000 1.039 453 T CA 1.712 63.846 62.100 0.057 0.000 1.142 453 T CB -0.131 68.767 68.868 0.049 0.000 0.866 453 T HN 0.033 nan 8.240 nan 0.000 0.444 454 V N 1.546 121.536 119.914 0.127 0.000 2.343 454 V HA -0.107 4.013 4.120 0.000 0.000 0.247 454 V C 2.385 178.634 176.094 0.258 0.000 1.051 454 V CA 1.355 63.767 62.300 0.186 0.000 1.036 454 V CB -0.616 31.311 31.823 0.174 0.000 0.654 454 V HN 0.337 nan 8.190 nan 0.000 0.451 455 L N 0.311 121.682 121.223 0.248 0.000 2.093 455 L HA -0.125 4.215 4.340 0.000 0.000 0.208 455 L C 2.361 179.228 176.870 -0.005 0.000 1.085 455 L CA 2.161 57.058 54.840 0.094 0.000 0.755 455 L CB -0.772 41.212 42.059 -0.124 0.000 0.904 455 L HN 0.452 nan 8.230 nan 0.000 0.435 456 E N -0.290 119.918 120.200 0.014 0.000 2.085 456 E HA -0.254 4.096 4.350 0.000 0.000 0.194 456 E C 2.156 178.780 176.600 0.040 0.000 0.994 456 E CA 1.957 58.359 56.400 0.004 0.000 0.801 456 E CB -0.199 29.510 29.700 0.015 0.000 0.743 456 E HN 0.666 nan 8.360 nan 0.000 0.453 457 I N 0.006 120.627 120.570 0.084 0.000 2.202 457 I HA -0.238 3.932 4.170 0.000 0.000 0.242 457 I C 2.387 178.595 176.117 0.152 0.000 1.091 457 I CA 0.889 62.260 61.300 0.118 0.000 1.368 457 I CB -0.444 37.621 38.000 0.108 0.000 1.058 457 I HN 0.223 nan 8.210 nan 0.000 0.410 458 Y N 2.337 122.634 120.300 -0.004 0.000 2.165 458 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 458 Y C 2.889 178.791 175.900 0.004 0.000 1.155 458 Y CA 1.857 59.966 58.100 0.015 0.000 1.164 458 Y CB -1.064 37.488 38.460 0.153 0.000 0.978 458 Y HN 0.345 nan 8.280 nan 0.000 0.513 459 T N -1.422 113.071 114.554 -0.102 0.000 2.929 459 T HA -0.165 4.185 4.350 0.000 0.000 0.271 459 T C 1.876 176.520 174.700 -0.094 0.000 1.085 459 T CA 1.273 63.256 62.100 -0.195 0.000 1.125 459 T CB -0.392 68.374 68.868 -0.171 0.000 0.874 459 T HN 0.418 nan 8.240 nan 0.000 0.494 460 R N 1.439 121.924 120.500 -0.026 0.000 2.081 460 R HA 0.126 4.466 4.340 0.000 0.000 0.235 460 R C 2.953 179.246 176.300 -0.012 0.000 1.131 460 R CA 1.351 57.447 56.100 -0.008 0.000 0.960 460 R CB -0.790 29.522 30.300 0.019 0.000 0.856 460 R HN 0.550 nan 8.270 nan 0.000 0.436 461 A N 1.669 124.495 122.820 0.010 0.000 1.897 461 A HA -0.053 4.267 4.320 0.000 0.000 0.215 461 A C 2.290 179.865 177.584 -0.014 0.000 1.181 461 A CA 0.887 52.939 52.037 0.025 0.000 0.620 461 A CB -0.456 18.612 19.000 0.114 0.000 0.821 461 A HN 0.136 nan 8.150 nan 0.000 0.443 462 L N -0.584 120.581 121.223 -0.098 0.000 2.046 462 L HA -0.219 4.122 4.340 0.000 0.000 0.208 462 L C 2.541 179.373 176.870 -0.063 0.000 1.077 462 L CA 1.670 56.439 54.840 -0.119 0.000 0.747 462 L CB -0.719 41.199 42.059 -0.234 0.000 0.896 462 L HN 0.462 nan 8.230 nan 0.000 0.432 463 E N -0.054 120.113 120.200 -0.056 0.000 2.118 463 E HA -0.284 4.066 4.350 0.000 0.000 0.195 463 E C 2.207 178.797 176.600 -0.018 0.000 0.992 463 E CA 1.131 57.513 56.400 -0.030 0.000 0.804 463 E CB -0.115 29.570 29.700 -0.025 0.000 0.741 463 E HN 0.219 nan 8.360 nan 0.000 0.458 464 R N 1.171 121.662 120.500 -0.016 0.000 2.152 464 R HA -0.093 4.248 4.340 0.000 0.000 0.232 464 R C 1.703 178.001 176.300 -0.003 0.000 1.117 464 R CA 1.099 57.195 56.100 -0.007 0.000 0.981 464 R CB -0.265 30.032 30.300 -0.005 0.000 0.870 464 R HN 0.171 nan 8.270 nan 0.000 0.451 465 L N -0.764 120.455 121.223 -0.006 0.000 2.591 465 L HA 0.281 4.621 4.340 0.000 0.000 0.228 465 L C 1.054 177.918 176.870 -0.010 0.000 1.133 465 L CA 0.444 55.281 54.840 -0.005 0.000 0.880 465 L CB -0.004 42.049 42.059 -0.010 0.000 1.033 465 L HN 0.561 nan 8.230 nan 0.000 0.450 466 G N 0.849 109.644 108.800 -0.008 0.000 2.143 466 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 466 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 466 G C 0.174 175.071 174.900 -0.005 0.000 0.981 466 G CA -0.245 44.855 45.100 -0.000 0.000 0.665 466 G HN 0.300 nan 8.290 nan 0.000 0.528 467 I N 1.454 122.012 120.570 -0.021 0.000 2.342 467 I HA 0.569 4.740 4.170 0.000 0.000 0.291 467 I C 0.938 177.051 176.117 -0.006 0.000 1.010 467 I CA -0.358 60.928 61.300 -0.024 0.000 1.308 467 I CB 1.550 39.519 38.000 -0.051 0.000 1.400 467 I HN 0.272 nan 8.210 nan 0.000 0.488 468 A N 5.374 128.203 122.820 0.015 0.000 2.322 468 A HA 0.816 5.137 4.320 0.000 0.000 0.269 468 A C -0.119 177.498 177.584 0.056 0.000 1.094 468 A CA -0.349 51.704 52.037 0.028 0.000 0.807 468 A CB 0.752 19.772 19.000 0.034 0.000 1.047 468 A HN 0.823 nan 8.150 nan 0.000 0.487 469 A N 1.386 124.246 122.820 0.066 0.000 2.371 469 A HA 0.653 4.973 4.320 0.000 0.000 0.311 469 A C -0.661 176.996 177.584 0.122 0.000 1.068 469 A CA -0.545 51.577 52.037 0.141 0.000 0.744 469 A CB 0.984 20.065 19.000 0.135 0.000 1.239 469 A HN 0.803 nan 8.150 nan 0.000 0.435 470 Q N 1.905 121.802 119.800 0.162 0.000 2.462 470 Q HA 0.454 4.794 4.340 0.000 0.000 0.247 470 Q C -1.083 175.016 176.000 0.165 0.000 1.044 470 Q CA 0.085 55.962 55.803 0.123 0.000 0.803 470 Q CB 1.520 30.315 28.738 0.095 0.000 1.190 470 Q HN 0.705 nan 8.270 nan 0.000 0.507 471 I N 1.773 122.420 120.570 0.128 0.000 2.325 471 I HA 0.188 4.359 4.170 0.000 0.000 0.291 471 I C 0.180 176.363 176.117 0.109 0.000 1.019 471 I CA -0.183 61.196 61.300 0.131 0.000 1.302 471 I CB 0.971 39.001 38.000 0.049 0.000 1.401 471 I HN 0.500 nan 8.210 nan 0.000 0.485 472 E N 7.251 127.532 120.200 0.134 0.000 2.141 472 E HA 0.294 4.644 4.350 0.000 0.000 0.259 472 E C -1.040 175.632 176.600 0.119 0.000 0.883 472 E CA -0.723 55.745 56.400 0.114 0.000 0.744 472 E CB 0.949 30.720 29.700 0.119 0.000 1.150 472 E HN 0.436 nan 8.360 nan 0.000 0.420 473 K N 3.290 123.743 120.400 0.089 0.000 2.253 473 K HA 0.307 4.627 4.320 0.000 0.000 0.277 473 K C -0.302 176.345 176.600 0.078 0.000 1.053 473 K CA -0.575 55.758 56.287 0.077 0.000 0.892 473 K CB 1.460 33.989 32.500 0.049 0.000 1.102 473 K HN 0.324 nan 8.250 nan 0.000 0.469 474 V N -0.879 119.094 119.914 0.099 0.000 3.046 474 V HA 0.443 4.563 4.120 0.000 0.000 0.316 474 V C -0.391 175.753 176.094 0.084 0.000 1.104 474 V CA -1.185 61.177 62.300 0.103 0.000 1.006 474 V CB 1.719 33.629 31.823 0.146 0.000 1.058 474 V HN 0.778 nan 8.190 nan 0.000 0.440 475 D N 1.188 121.633 120.400 0.074 0.000 2.398 475 D HA 0.187 4.827 4.640 0.000 0.000 0.247 475 D C 0.722 177.073 176.300 0.085 0.000 1.227 475 D CA -0.301 53.733 54.000 0.057 0.000 0.980 475 D CB 0.222 41.047 40.800 0.043 0.000 1.106 475 D HN 0.418 nan 8.370 nan 0.000 0.493 476 N N -0.076 118.660 118.700 0.059 0.000 2.166 476 N HA -0.135 4.605 4.740 0.000 0.000 0.186 476 N C 1.680 177.256 175.510 0.111 0.000 1.019 476 N CA 1.659 54.759 53.050 0.082 0.000 0.856 476 N CB -0.711 37.800 38.487 0.039 0.000 0.993 476 N HN 0.637 nan 8.380 nan 0.000 0.426 477 A N 1.256 124.121 122.820 0.076 0.000 1.902 477 A HA -0.172 4.148 4.320 0.000 0.000 0.217 477 A C 2.174 179.802 177.584 0.073 0.000 1.181 477 A CA 1.317 53.392 52.037 0.064 0.000 0.623 477 A CB -0.601 18.425 19.000 0.044 0.000 0.818 477 A HN 0.336 nan 8.150 nan 0.000 0.443 478 Q N -2.172 117.679 119.800 0.084 0.000 2.124 478 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 478 Q C 1.993 178.052 176.000 0.099 0.000 0.977 478 Q CA 1.726 57.579 55.803 0.082 0.000 0.850 478 Q CB -0.332 28.457 28.738 0.085 0.000 0.901 478 Q HN 0.821 nan 8.270 nan 0.000 0.429 479 Y N 1.291 121.606 120.300 0.025 0.000 2.145 479 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 479 Y C 2.330 178.243 175.900 0.021 0.000 1.145 479 Y CA 1.837 59.950 58.100 0.021 0.000 1.148 479 Y CB -0.314 38.151 38.460 0.008 0.000 0.981 479 Y HN 0.005 nan 8.280 nan 0.000 0.507 480 T N 0.515 115.125 114.554 0.094 0.000 2.684 480 T HA -0.256 4.094 4.350 0.000 0.000 0.267 480 T C 2.101 176.782 174.700 -0.032 0.000 1.036 480 T CA 1.634 63.748 62.100 0.023 0.000 1.148 480 T CB -0.844 68.060 68.868 0.060 0.000 0.863 480 T HN 0.484 nan 8.240 nan 0.000 0.436 481 A N 1.876 124.691 122.820 -0.008 0.000 1.877 481 A HA -0.106 4.214 4.320 0.000 0.000 0.216 481 A C 2.437 180.007 177.584 -0.023 0.000 1.186 481 A CA 1.112 53.145 52.037 -0.007 0.000 0.620 481 A CB -0.375 18.631 19.000 0.011 0.000 0.822 481 A HN 0.222 nan 8.150 nan 0.000 0.443 482 R N -0.491 119.981 120.500 -0.046 0.000 2.075 482 R HA -0.065 4.276 4.340 0.000 0.000 0.232 482 R C 2.125 178.420 176.300 -0.008 0.000 1.126 482 R CA 1.428 57.512 56.100 -0.027 0.000 0.963 482 R CB -1.099 29.182 30.300 -0.031 0.000 0.858 482 R HN 0.430 nan 8.270 nan 0.000 0.435 483 V N 1.172 120.983 119.914 -0.171 0.000 2.358 483 V HA -0.179 3.941 4.120 0.000 0.000 0.246 483 V C 2.505 178.622 176.094 0.039 0.000 1.047 483 V CA 1.761 63.995 62.300 -0.109 0.000 1.035 483 V CB -0.738 30.852 31.823 -0.387 0.000 0.658 483 V HN 0.314 nan 8.190 nan 0.000 0.452 484 A N -0.503 122.311 122.820 -0.010 0.000 1.972 484 A HA -0.195 4.125 4.320 0.000 0.000 0.219 484 A C 2.031 179.628 177.584 0.022 0.000 1.169 484 A CA 1.567 53.612 52.037 0.013 0.000 0.635 484 A CB -0.351 18.651 19.000 0.002 0.000 0.810 484 A HN 0.637 nan 8.150 nan 0.000 0.446 485 E N -0.721 119.489 120.200 0.017 0.000 2.489 485 E HA 0.279 4.630 4.350 0.000 0.000 0.193 485 E C -0.286 176.302 176.600 -0.019 0.000 1.057 485 E CA -0.125 56.275 56.400 0.001 0.000 0.866 485 E CB -0.068 29.629 29.700 -0.004 0.000 0.916 485 E HN 0.518 nan 8.360 nan 0.000 0.500 486 L N 1.353 122.587 121.223 0.018 0.000 3.843 486 L HA -0.208 4.132 4.340 0.000 0.000 0.411 486 L C -0.031 176.636 176.870 -0.337 0.000 1.205 486 L CA 0.164 54.925 54.840 -0.132 0.000 0.945 486 L CB -1.332 40.627 42.059 -0.167 0.000 1.929 486 L HN 0.137 nan 8.230 nan 0.000 0.934 487 D N 1.361 121.706 120.400 -0.092 0.000 2.564 487 D HA 0.497 5.137 4.640 0.000 0.000 0.226 487 D C -0.245 176.083 176.300 0.046 0.000 1.149 487 D CA 0.012 53.964 54.000 -0.080 0.000 0.994 487 D CB -0.025 40.770 40.800 -0.008 0.000 1.029 487 D HN 0.223 nan 8.370 nan 0.000 0.517 488 F N -0.557 119.348 119.950 -0.075 0.000 2.770 488 F HA 0.384 4.912 4.527 0.000 0.000 0.313 488 F C -0.098 175.606 175.800 -0.161 0.000 1.154 488 F CA -0.966 56.975 58.000 -0.098 0.000 0.923 488 F CB 0.579 39.524 39.000 -0.093 0.000 1.301 488 F HN -0.248 nan 8.300 nan 0.000 0.449 489 D N 0.951 121.331 120.400 -0.033 0.000 2.468 489 D HA 0.293 4.933 4.640 0.000 0.000 0.243 489 D C -0.113 175.993 176.300 -0.322 0.000 0.994 489 D CA 1.511 55.280 54.000 -0.384 0.000 0.932 489 D CB 0.284 40.784 40.800 -0.500 0.000 1.078 489 D HN 0.343 nan 8.370 nan 0.000 0.473 490 L N -0.783 120.290 121.223 -0.249 0.000 2.388 490 L HA 0.574 4.914 4.340 0.000 0.000 0.264 490 L C -0.210 176.643 176.870 -0.028 0.000 0.998 490 L CA -0.380 54.352 54.840 -0.181 0.000 0.817 490 L CB 2.548 44.292 42.059 -0.525 0.000 1.338 490 L HN -0.227 nan 8.230 nan 0.000 0.414 491 T N 1.282 115.842 114.554 0.009 0.000 2.889 491 T HA 0.583 4.933 4.350 0.000 0.000 0.315 491 T C -2.896 171.961 174.700 0.260 0.000 1.291 491 T CA -1.449 60.690 62.100 0.066 0.000 1.028 491 T CB 2.148 70.790 68.868 -0.377 0.000 1.235 491 T HN 0.169 nan 8.240 nan 0.000 0.491 492 P HA 0.381 nan 4.420 nan 0.000 0.267 492 P C -1.530 175.862 177.300 0.154 0.000 1.200 492 P CA 0.024 63.222 63.100 0.164 0.000 0.772 492 P CB 0.160 31.892 31.700 0.053 0.000 0.855 493 F N 2.808 122.693 119.950 -0.109 0.000 2.581 493 F HA 0.545 5.072 4.527 0.000 0.000 0.311 493 F C -0.843 174.880 175.800 -0.128 0.000 1.113 493 F CA -0.720 57.226 58.000 -0.091 0.000 0.935 493 F CB 1.844 40.812 39.000 -0.053 0.000 1.232 493 F HN 0.140 nan 8.300 nan 0.000 0.445 494 R N 4.270 124.354 120.500 -0.692 0.000 2.713 494 R HA 0.352 4.692 4.340 0.000 0.000 0.282 494 R C -1.477 174.408 176.300 -0.692 0.000 1.472 494 R CA -0.917 54.863 56.100 -0.534 0.000 1.060 494 R CB 1.753 31.868 30.300 -0.307 0.000 1.237 494 R HN 0.459 nan 8.270 nan 0.000 0.484 495 R N 1.838 121.925 120.500 -0.687 0.000 2.288 495 R HA 0.229 4.569 4.340 0.000 0.000 0.326 495 R C -0.958 175.187 176.300 -0.259 0.000 0.959 495 R CA -0.371 55.407 56.100 -0.537 0.000 0.834 495 R CB 0.638 30.675 30.300 -0.439 0.000 1.157 495 R HN 0.393 nan 8.270 nan 0.000 0.470 496 D N 5.020 125.284 120.400 -0.228 0.000 2.264 496 D HA 0.249 4.889 4.640 0.000 0.000 0.250 496 D C -0.201 176.075 176.300 -0.041 0.000 1.113 496 D CA 0.007 53.942 54.000 -0.108 0.000 0.871 496 D CB 1.369 42.120 40.800 -0.081 0.000 1.167 496 D HN 0.387 nan 8.370 nan 0.000 0.447 497 L N 0.941 122.176 121.223 0.020 0.000 2.354 497 L HA 0.301 4.641 4.340 0.000 0.000 0.269 497 L C 0.580 177.552 176.870 0.171 0.000 1.005 497 L CA -0.867 54.049 54.840 0.126 0.000 0.819 497 L CB 2.039 44.108 42.059 0.017 0.000 1.311 497 L HN 0.237 nan 8.230 nan 0.000 0.423 498 S N 1.119 116.966 115.700 0.245 0.000 2.592 498 S HA 0.356 4.826 4.470 0.000 0.000 0.271 498 S C 0.759 175.536 174.600 0.296 0.000 1.326 498 S CA -0.513 57.816 58.200 0.216 0.000 1.024 498 S CB 0.615 63.925 63.200 0.184 0.000 0.921 498 S HN 0.572 nan 8.310 nan 0.000 0.527 499 L N 3.041 124.390 121.223 0.211 0.000 2.612 499 L HA 0.175 4.516 4.340 0.000 0.000 0.230 499 L C 0.702 177.641 176.870 0.115 0.000 1.140 499 L CA 0.002 54.956 54.840 0.190 0.000 0.896 499 L CB -0.124 42.019 42.059 0.139 0.000 1.065 499 L HN 0.712 nan 8.230 nan 0.000 0.447 500 S N -0.939 114.830 115.700 0.114 0.000 2.139 500 S HA 0.380 4.850 4.470 0.000 0.000 0.183 500 S C -2.388 172.266 174.600 0.090 0.000 1.473 500 S CA -1.236 57.009 58.200 0.073 0.000 1.263 500 S CB -0.072 63.159 63.200 0.052 0.000 1.170 500 S HN -0.059 nan 8.310 nan 0.000 0.430 501 P HA 0.437 nan 4.420 nan 0.000 0.268 501 P C 0.551 177.900 177.300 0.081 0.000 1.205 501 P CA 0.405 63.604 63.100 0.166 0.000 0.771 501 P CB 0.891 32.758 31.700 0.279 0.000 0.858 502 G N 1.540 110.368 108.800 0.046 0.000 3.195 502 G HA2 0.105 4.066 3.960 0.000 0.000 0.217 502 G HA3 0.105 4.066 3.960 0.000 0.000 0.217 502 G C 0.766 175.638 174.900 -0.047 0.000 1.166 502 G CA -0.414 44.685 45.100 -0.001 0.000 0.812 502 G HN 0.341 nan 8.290 nan 0.000 0.617 503 N N 1.319 119.976 118.700 -0.070 0.000 2.184 503 N HA -0.148 4.592 4.740 0.000 0.000 0.190 503 N C 2.056 177.449 175.510 -0.196 0.000 1.011 503 N CA 1.551 54.538 53.050 -0.106 0.000 0.867 503 N CB -0.086 38.346 38.487 -0.091 0.000 0.993 503 N HN 0.715 nan 8.380 nan 0.000 0.433 504 E N 1.386 121.425 120.200 -0.269 0.000 2.204 504 E HA -0.198 4.152 4.350 0.000 0.000 0.195 504 E C 1.205 177.261 176.600 -0.908 0.000 0.990 504 E CA 0.940 57.001 56.400 -0.566 0.000 0.821 504 E CB -0.320 29.036 29.700 -0.573 0.000 0.750 504 E HN 0.292 nan 8.360 nan 0.000 0.477 505 Q N 0.974 120.487 119.800 -0.479 0.000 2.181 505 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 505 Q C 2.235 178.072 176.000 -0.272 0.000 0.980 505 Q CA 1.299 56.927 55.803 -0.291 0.000 0.862 505 Q CB -0.450 28.378 28.738 0.149 0.000 0.905 505 Q HN 0.473 nan 8.270 nan 0.000 0.429 506 R N 0.110 120.490 120.500 -0.201 0.000 2.120 506 R HA -0.025 4.316 4.340 0.000 0.000 0.234 506 R C 2.414 178.613 176.300 -0.168 0.000 1.123 506 R CA 0.782 56.811 56.100 -0.118 0.000 0.975 506 R CB -0.298 29.945 30.300 -0.096 0.000 0.866 506 R HN 0.245 nan 8.270 nan 0.000 0.446 507 L N -0.527 120.514 121.223 -0.303 0.000 2.156 507 L HA -0.134 4.206 4.340 0.000 0.000 0.208 507 L C 1.978 178.757 176.870 -0.151 0.000 1.095 507 L CA 1.021 55.732 54.840 -0.215 0.000 0.770 507 L CB -0.431 41.485 42.059 -0.238 0.000 0.914 507 L HN 0.151 nan 8.230 nan 0.000 0.439 508 Y N -1.356 118.644 120.300 -0.502 0.000 2.286 508 Y HA -0.134 4.416 4.550 0.000 0.000 0.293 508 Y C 1.455 176.897 175.900 -0.763 0.000 1.124 508 Y CA 0.217 57.769 58.100 -0.914 0.000 1.178 508 Y CB -0.648 36.726 38.460 -1.811 0.000 1.010 508 Y HN 0.250 nan 8.280 nan 0.000 0.536 509 W N -1.473 119.888 121.300 0.102 0.000 2.079 509 W HA 0.551 5.212 4.660 0.001 0.000 0.285 509 W C 0.920 177.403 176.519 -0.061 0.000 0.891 509 W CA -0.483 56.837 57.345 -0.043 0.000 1.308 509 W CB -0.368 29.036 29.460 -0.093 0.000 1.047 509 W HN -0.119 nan 8.180 nan 0.000 0.522 510 G N 1.172 110.043 108.800 0.118 0.000 2.503 510 G HA2 0.299 4.259 3.960 0.000 0.000 0.257 510 G HA3 0.299 4.259 3.960 0.000 0.000 0.257 510 G C 0.973 175.922 174.900 0.082 0.000 1.214 510 G CA 0.287 45.450 45.100 0.106 0.000 0.839 510 G HN 0.075 nan 8.290 nan 0.000 0.559 511 S N 0.344 116.085 115.700 0.068 0.000 2.402 511 S HA -0.154 4.316 4.470 0.000 0.000 0.229 511 S C 1.797 176.355 174.600 -0.069 0.000 1.021 511 S CA 1.462 59.642 58.200 -0.034 0.000 0.974 511 S CB -0.470 62.664 63.200 -0.110 0.000 0.800 511 S HN 0.671 nan 8.310 nan 0.000 0.484 512 H N 2.306 121.368 119.070 -0.013 0.000 2.456 512 H HA 0.042 4.598 4.556 0.000 0.000 0.296 512 H C 2.530 177.848 175.328 -0.017 0.000 1.079 512 H CA 1.534 57.573 56.048 -0.015 0.000 1.322 512 H CB -0.267 29.484 29.762 -0.018 0.000 1.388 512 H HN 0.699 nan 8.280 nan 0.000 0.538 513 S N -0.459 115.296 115.700 0.092 0.000 2.524 513 S HA 0.217 4.688 4.470 0.000 0.000 0.216 513 S C 2.218 176.830 174.600 0.019 0.000 0.987 513 S CA 0.163 58.388 58.200 0.042 0.000 0.909 513 S CB 0.103 63.315 63.200 0.019 0.000 0.781 513 S HN 0.426 nan 8.310 nan 0.000 0.521 514 A N 1.887 124.711 122.820 0.007 0.000 1.933 514 A HA 0.206 4.526 4.320 0.000 0.000 0.218 514 A C 2.217 179.793 177.584 -0.013 0.000 1.175 514 A CA 1.464 53.495 52.037 -0.010 0.000 0.628 514 A CB -1.452 17.534 19.000 -0.023 0.000 0.814 514 A HN 0.660 nan 8.150 nan 0.000 0.444 515 G N -1.270 107.523 108.800 -0.012 0.000 2.777 515 G HA2 0.174 4.134 3.960 0.000 0.000 0.211 515 G HA3 0.174 4.134 3.960 0.000 0.000 0.211 515 G C 0.672 175.567 174.900 -0.008 0.000 1.149 515 G CA -0.152 44.939 45.100 -0.015 0.000 0.785 515 G HN 0.615 nan 8.290 nan 0.000 0.536 516 Q N 1.127 120.928 119.800 0.003 0.000 2.296 516 Q HA 0.231 4.571 4.340 0.000 0.000 0.262 516 Q C -2.417 173.587 176.000 0.006 0.000 0.981 516 Q CA -1.834 53.972 55.803 0.006 0.000 0.905 516 Q CB 1.157 29.903 28.738 0.013 0.000 1.186 516 Q HN 0.071 nan 8.270 nan 0.000 0.399 517 P HA -0.017 nan 4.420 nan 0.000 0.268 517 P C 0.559 177.866 177.300 0.012 0.000 1.205 517 P CA 0.734 63.837 63.100 0.005 0.000 0.771 517 P CB 0.657 32.358 31.700 0.001 0.000 0.858 518 G N 1.116 109.928 108.800 0.019 0.000 2.195 518 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 518 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 518 G C 0.581 175.497 174.900 0.027 0.000 0.984 518 G CA 0.252 45.364 45.100 0.020 0.000 0.633 518 G HN 0.790 nan 8.290 nan 0.000 0.525 519 T N 0.578 115.152 114.554 0.032 0.000 2.937 519 T HA 0.316 4.666 4.350 0.000 0.000 0.316 519 T C 1.900 176.632 174.700 0.053 0.000 1.079 519 T CA 0.521 62.643 62.100 0.037 0.000 1.131 519 T CB 0.381 69.268 68.868 0.032 0.000 1.000 519 T HN 0.225 nan 8.240 nan 0.000 0.549 520 R N 2.751 123.282 120.500 0.051 0.000 2.235 520 R HA 0.012 4.352 4.340 0.000 0.000 0.213 520 R C 0.879 177.224 176.300 0.075 0.000 1.059 520 R CA 0.271 56.401 56.100 0.049 0.000 0.997 520 R CB -0.711 29.632 30.300 0.072 0.000 0.884 520 R HN 0.512 nan 8.270 nan 0.000 0.462 521 N N 1.847 120.581 118.700 0.056 0.000 3.050 521 N HA 0.053 4.794 4.740 0.000 0.000 0.289 521 N C -0.155 175.401 175.510 0.077 0.000 1.209 521 N CA 0.092 53.171 53.050 0.049 0.000 1.154 521 N CB -0.311 38.186 38.487 0.016 0.000 1.444 521 N HN 0.092 nan 8.380 nan 0.000 0.529 525 A N 0.430 123.109 122.820 -0.235 0.000 2.488 525 A HA 0.741 5.061 4.320 0.000 0.000 0.249 525 A C 0.688 178.224 177.584 -0.081 0.000 1.083 525 A CA 0.698 52.551 52.037 -0.307 0.000 0.768 525 A CB 0.614 19.239 19.000 -0.625 0.000 1.017 525 A HN 1.900 nan 8.150 nan 0.000 0.496 526 A N 2.385 125.196 122.820 -0.015 0.000 2.768 526 A HA 0.596 4.916 4.320 0.000 0.000 0.298 526 A C -0.344 177.244 177.584 0.007 0.000 1.159 526 A CA 0.294 52.326 52.037 -0.009 0.000 0.783 526 A CB 0.415 19.404 19.000 -0.019 0.000 1.333 526 A HN 1.675 nan 8.150 nan 0.000 0.412 527 S N 2.985 118.681 115.700 -0.006 0.000 2.571 527 S HA 0.720 5.190 4.470 0.000 0.000 0.284 527 S C -2.312 172.242 174.600 -0.076 0.000 1.128 527 S CA -1.332 56.855 58.200 -0.022 0.000 0.970 527 S CB 1.657 64.847 63.200 -0.017 0.000 1.039 527 S HN 0.209 nan 8.310 nan 0.000 0.485 528 P HA 0.039 nan 4.420 nan 0.000 0.220 528 P C 1.274 178.266 177.300 -0.514 0.000 1.148 528 P CA 1.141 64.158 63.100 -0.138 0.000 0.803 528 P CB 0.008 31.740 31.700 0.054 0.000 0.782 529 A N -0.239 122.246 122.820 -0.559 0.000 1.873 529 A HA -0.144 4.176 4.320 0.000 0.000 0.215 529 A C 2.239 179.538 177.584 -0.476 0.000 1.186 529 A CA 1.266 52.808 52.037 -0.825 0.000 0.616 529 A CB -1.507 17.267 19.000 -0.378 0.000 0.823 529 A HN 0.089 nan 8.150 nan 0.000 0.442 530 I N 0.107 120.526 120.570 -0.252 0.000 2.163 530 I HA -0.272 3.899 4.170 0.000 0.000 0.243 530 I C 1.879 177.930 176.117 -0.110 0.000 1.085 530 I CA 1.664 62.881 61.300 -0.139 0.000 1.347 530 I CB -0.521 37.446 38.000 -0.054 0.000 1.044 530 I HN 0.272 nan 8.210 nan 0.000 0.408 531 D N 1.274 121.606 120.400 -0.114 0.000 2.117 531 D HA -0.031 4.610 4.640 0.000 0.000 0.197 531 D C 1.249 177.498 176.300 -0.084 0.000 0.987 531 D CA 1.031 55.003 54.000 -0.047 0.000 0.829 531 D CB -0.342 40.456 40.800 -0.003 0.000 0.961 531 D HN 0.319 nan 8.370 nan 0.000 0.460 535 D N 2.381 122.779 120.400 -0.003 0.000 2.116 535 D HA -0.081 4.560 4.640 0.000 0.000 0.193 535 D C 1.224 177.528 176.300 0.007 0.000 0.998 535 D CA 1.224 55.225 54.000 0.002 0.000 0.836 535 D CB -0.080 40.727 40.800 0.013 0.000 0.951 535 D HN 0.146 nan 8.370 nan 0.000 0.449 539 A N 0.604 123.424 122.820 -0.000 0.000 2.195 539 A HA 0.617 4.937 4.320 0.000 0.000 0.210 539 A C 1.145 178.730 177.584 0.002 0.000 1.165 539 A CA 0.648 52.686 52.037 0.001 0.000 0.806 539 A CB -0.145 18.858 19.000 0.006 0.000 0.847 539 A HN 0.233 nan 8.150 nan 0.000 0.482 540 A N 0.625 123.445 122.820 0.000 0.000 2.520 540 A HA 0.400 4.720 4.320 0.000 0.000 0.245 540 A C 1.232 178.815 177.584 -0.001 0.000 1.072 540 A CA 0.803 52.840 52.037 -0.000 0.000 0.761 540 A CB -0.130 18.867 19.000 -0.004 0.000 1.004 540 A HN 0.753 nan 8.150 nan 0.000 0.499 541 T N -1.119 113.435 114.554 -0.000 0.000 3.044 541 T HA 0.329 4.679 4.350 0.000 0.000 0.260 541 T C 0.506 175.205 174.700 -0.000 0.000 1.019 541 T CA 0.572 62.672 62.100 -0.000 0.000 0.921 541 T CB -0.507 68.362 68.868 0.001 0.000 1.053 541 T HN 1.104 nan 8.240 nan 0.000 0.533 542 T N -1.962 112.591 114.554 -0.001 0.000 2.906 542 T HA 0.508 4.859 4.350 0.000 0.000 0.295 542 T C 0.718 175.416 174.700 -0.003 0.000 1.075 542 T CA -0.714 61.385 62.100 -0.001 0.000 1.005 542 T CB 2.603 71.471 68.868 0.000 0.000 1.136 542 T HN 0.029 nan 8.240 nan 0.000 0.498 543 E N 0.360 120.559 120.200 -0.003 0.000 2.051 543 E HA -0.212 4.139 4.350 0.000 0.000 0.192 543 E C 1.053 177.649 176.600 -0.007 0.000 0.991 543 E CA 1.697 58.094 56.400 -0.005 0.000 0.799 543 E CB -0.099 29.599 29.700 -0.003 0.000 0.748 543 E HN 0.688 nan 8.360 nan 0.000 0.449 544 D N 0.166 120.564 120.400 -0.003 0.000 2.123 544 D HA -0.186 4.454 4.640 0.000 0.000 0.196 544 D C 1.876 178.174 176.300 -0.003 0.000 0.992 544 D CA 1.291 55.290 54.000 -0.002 0.000 0.833 544 D CB -0.226 40.575 40.800 0.001 0.000 0.954 544 D HN 0.223 nan 8.370 nan 0.000 0.455 545 E N 0.203 120.402 120.200 -0.002 0.000 2.072 545 E HA -0.118 4.233 4.350 0.000 0.000 0.191 545 E C 1.943 178.539 176.600 -0.008 0.000 0.985 545 E CA 0.452 56.851 56.400 -0.001 0.000 0.801 545 E CB -0.320 29.381 29.700 0.001 0.000 0.750 545 E HN 0.143 nan 8.360 nan 0.000 0.452 546 L N 0.222 121.437 121.223 -0.013 0.000 2.056 546 L HA -0.087 4.253 4.340 0.000 0.000 0.207 546 L C 2.141 178.988 176.870 -0.038 0.000 1.078 546 L CA 2.176 57.002 54.840 -0.023 0.000 0.749 546 L CB -0.948 41.098 42.059 -0.021 0.000 0.901 546 L HN 0.148 nan 8.230 nan 0.000 0.433 547 T N -0.157 114.377 114.554 -0.033 0.000 2.777 547 T HA -0.104 4.246 4.350 0.000 0.000 0.266 547 T C 1.915 176.595 174.700 -0.033 0.000 1.040 547 T CA 1.242 63.317 62.100 -0.041 0.000 1.141 547 T CB -0.464 68.388 68.868 -0.026 0.000 0.868 547 T HN 0.521 nan 8.240 nan 0.000 0.444 548 A N 1.485 124.296 122.820 -0.015 0.000 1.877 548 A HA 0.108 4.428 4.320 0.000 0.000 0.216 548 A C 2.620 180.198 177.584 -0.010 0.000 1.186 548 A CA 1.912 53.947 52.037 -0.004 0.000 0.620 548 A CB -1.090 17.913 19.000 0.004 0.000 0.822 548 A HN 0.507 nan 8.150 nan 0.000 0.443 549 A N -1.194 121.616 122.820 -0.017 0.000 1.930 549 A HA -0.030 4.290 4.320 0.000 0.000 0.217 549 A C 2.287 179.844 177.584 -0.044 0.000 1.175 549 A CA 2.168 54.193 52.037 -0.020 0.000 0.627 549 A CB -1.104 17.888 19.000 -0.013 0.000 0.815 549 A HN 0.438 nan 8.150 nan 0.000 0.443 550 T N -0.307 114.201 114.554 -0.077 0.000 2.777 550 T HA -0.098 4.252 4.350 0.000 0.000 0.266 550 T C 2.052 176.673 174.700 -0.133 0.000 1.040 550 T CA 1.388 63.395 62.100 -0.155 0.000 1.141 550 T CB -0.211 68.498 68.868 -0.266 0.000 0.868 550 T HN 0.494 nan 8.240 nan 0.000 0.444 551 R N 1.033 121.493 120.500 -0.066 0.000 2.096 551 R HA 0.055 4.395 4.340 0.000 0.000 0.235 551 R C 2.830 179.156 176.300 0.042 0.000 1.127 551 R CA 1.203 57.322 56.100 0.032 0.000 0.968 551 R CB -0.464 29.874 30.300 0.064 0.000 0.861 551 R HN 0.360 nan 8.270 nan 0.000 0.440 552 A N 1.422 124.238 122.820 -0.007 0.000 1.877 552 A HA -0.173 4.148 4.320 0.000 0.000 0.216 552 A C 2.095 179.635 177.584 -0.074 0.000 1.186 552 A CA 1.113 53.126 52.037 -0.040 0.000 0.620 552 A CB -0.520 18.465 19.000 -0.024 0.000 0.822 552 A HN 0.243 nan 8.150 nan 0.000 0.443 553 L N 0.433 121.622 121.223 -0.056 0.000 1.990 553 L HA -0.217 4.123 4.340 0.000 0.000 0.213 553 L C 1.997 178.823 176.870 -0.073 0.000 1.072 553 L CA 2.934 57.732 54.840 -0.069 0.000 0.755 553 L CB -0.800 41.250 42.059 -0.014 0.000 0.889 553 L HN 0.473 nan 8.230 nan 0.000 0.432 554 D N -0.761 119.676 120.400 0.062 0.000 2.104 554 D HA -0.264 4.377 4.640 0.000 0.000 0.194 554 D C 2.397 178.725 176.300 0.047 0.000 0.994 554 D CA 1.515 55.650 54.000 0.225 0.000 0.830 554 D CB -0.137 40.946 40.800 0.472 0.000 0.959 554 D HN 0.325 nan 8.370 nan 0.000 0.452 555 R N -0.301 120.077 120.500 -0.203 0.000 2.083 555 R HA -0.111 4.229 4.340 0.000 0.000 0.237 555 R C 2.255 178.298 176.300 -0.429 0.000 1.137 555 R CA 1.378 57.038 56.100 -0.734 0.000 0.951 555 R CB -0.308 29.599 30.300 -0.656 0.000 0.851 555 R HN 0.124 nan 8.270 nan 0.000 0.434 556 V N 1.255 121.004 119.914 -0.276 0.000 2.358 556 V HA -0.229 3.891 4.120 0.000 0.000 0.246 556 V C 2.365 178.322 176.094 -0.228 0.000 1.047 556 V CA 1.554 63.712 62.300 -0.236 0.000 1.035 556 V CB -0.355 31.357 31.823 -0.186 0.000 0.658 556 V HN 0.338 nan 8.190 nan 0.000 0.452 557 L N -0.344 120.714 121.223 -0.276 0.000 2.017 557 L HA -0.189 4.152 4.340 0.000 0.000 0.208 557 L C 2.643 179.426 176.870 -0.145 0.000 1.073 557 L CA 2.060 56.673 54.840 -0.379 0.000 0.745 557 L CB -0.992 40.394 42.059 -1.121 0.000 0.894 557 L HN 0.355 nan 8.230 nan 0.000 0.432 558 T N -0.159 114.404 114.554 0.016 0.000 2.708 558 T HA -0.149 4.201 4.350 0.000 0.000 0.266 558 T C 1.899 176.537 174.700 -0.103 0.000 1.037 558 T CA 1.336 63.565 62.100 0.214 0.000 1.146 558 T CB -0.239 68.880 68.868 0.418 0.000 0.865 558 T HN 0.438 nan 8.240 nan 0.000 0.435 559 A N 1.203 123.826 122.820 -0.329 0.000 2.119 559 A HA 0.246 4.566 4.320 0.000 0.000 0.217 559 A C 2.521 179.707 177.584 -0.662 0.000 1.153 559 A CA 1.362 52.966 52.037 -0.720 0.000 0.692 559 A CB -1.100 17.564 19.000 -0.560 0.000 0.799 559 A HN 0.507 nan 8.150 nan 0.000 0.458 560 G N -0.566 107.871 108.800 -0.605 0.000 2.479 560 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 560 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 560 G C 0.874 175.147 174.900 -1.045 0.000 1.115 560 G CA 0.518 45.000 45.100 -1.030 0.000 0.757 560 G HN 0.587 nan 8.290 nan 0.000 0.560 561 R N -1.948 118.190 120.500 -0.602 0.000 3.333 561 R HA -0.208 4.132 4.340 0.000 0.000 0.256 561 R C 0.227 176.400 176.300 -0.211 0.000 1.010 561 R CA 0.529 56.456 56.100 -0.288 0.000 0.680 561 R CB -2.111 28.078 30.300 -0.185 0.000 1.102 561 R HN 0.513 nan 8.270 nan 0.000 0.440 562 Y N -1.478 118.835 120.300 0.022 0.000 2.490 562 Y HA 0.219 4.770 4.550 0.000 0.000 0.285 562 Y C 1.136 177.015 175.900 -0.034 0.000 1.117 562 Y CA 0.286 58.389 58.100 0.005 0.000 1.262 562 Y CB 0.974 39.438 38.460 0.007 0.000 1.043 562 Y HN -0.003 nan 8.280 nan 0.000 0.553 563 V N 0.933 120.908 119.914 0.102 0.000 2.808 563 V HA 0.276 4.396 4.120 0.000 0.000 0.308 563 V C -0.594 175.471 176.094 -0.048 0.000 1.099 563 V CA -1.368 60.928 62.300 -0.007 0.000 0.920 563 V CB 2.492 34.278 31.823 -0.063 0.000 1.014 563 V HN -0.107 nan 8.190 nan 0.000 0.425 564 I N 6.565 127.089 120.570 -0.077 0.000 2.308 564 I HA 0.278 4.448 4.170 0.000 0.000 0.293 564 I C -2.330 173.541 176.117 -0.409 0.000 1.078 564 I CA -1.391 59.771 61.300 -0.230 0.000 1.292 564 I CB 1.072 38.926 38.000 -0.244 0.000 1.423 564 I HN 0.400 nan 8.210 nan 0.000 0.493 565 P HA 0.294 nan 4.420 nan 0.000 0.278 565 P C -0.067 177.021 177.300 -0.353 0.000 1.238 565 P CA -0.281 62.623 63.100 -0.326 0.000 0.794 565 P CB 1.156 32.707 31.700 -0.249 0.000 0.955 566 I N -0.513 119.861 120.570 -0.328 0.000 4.733 566 I HA 0.690 4.860 4.170 0.000 0.000 0.151 566 I C -0.640 175.523 176.117 0.078 0.000 0.672 566 I CA -0.745 60.462 61.300 -0.155 0.000 2.426 566 I CB 0.294 37.857 38.000 -0.729 0.000 1.277 566 I HN 0.263 nan 8.210 nan 0.000 0.450 567 W N 0.684 122.072 121.300 0.147 0.000 2.647 567 W HA 0.731 5.391 4.660 0.000 0.000 0.353 567 W C -0.263 176.251 176.519 -0.008 0.000 1.080 567 W CA -0.923 56.477 57.345 0.091 0.000 1.208 567 W CB 0.250 29.803 29.460 0.155 0.000 1.396 567 W HN 0.192 nan 8.180 nan 0.000 0.573 568 R N 0.000 120.621 120.500 0.202 0.000 2.786 568 R HA 0.000 4.340 4.340 0.000 0.000 0.208 568 R CA 0.000 56.157 56.100 0.095 0.000 0.921 568 R CB 0.000 30.324 30.300 0.040 0.000 0.687 568 R HN 0.000 nan 8.270 nan 0.000 0.535