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 2qh6_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXXXXDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAH 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.626 174.600 0.044 0.000 1.055 305 S CA 0.000 58.234 58.200 0.057 0.000 1.107 305 S CB 0.000 63.264 63.200 0.106 0.000 0.593 306 L N 3.033 124.277 121.223 0.034 0.000 2.072 306 L HA 0.143 4.511 4.340 0.047 0.000 0.205 306 L C 2.399 179.281 176.870 0.020 0.000 1.079 306 L CA 2.343 57.195 54.840 0.020 0.000 0.752 306 L CB -0.350 41.716 42.059 0.012 0.000 0.906 306 L HN 0.793 nan 8.230 nan 0.000 0.436 307 A N -1.126 121.715 122.820 0.035 0.000 2.070 307 A HA -0.125 4.223 4.320 0.047 0.000 0.220 307 A C 2.020 179.607 177.584 0.006 0.000 1.159 307 A CA 1.172 53.220 52.037 0.019 0.000 0.656 307 A CB -0.597 18.419 19.000 0.028 0.000 0.800 307 A HN 0.362 nan 8.150 nan 0.000 0.453 308 L N 0.184 121.420 121.223 0.022 0.000 2.217 308 L HA -0.010 4.358 4.340 0.047 0.000 0.211 308 L C 1.612 178.482 176.870 -0.001 0.000 1.107 308 L CA 1.959 56.803 54.840 0.008 0.000 0.783 308 L CB -0.924 41.151 42.059 0.027 0.000 0.919 308 L HN 0.530 nan 8.230 nan 0.000 0.442 309 S N -0.183 115.518 115.700 0.002 0.000 2.912 309 S HA 0.523 5.021 4.470 0.047 0.000 0.184 309 S C -0.306 174.287 174.600 -0.012 0.000 1.390 309 S CA -0.505 57.692 58.200 -0.005 0.000 1.088 309 S CB -0.376 62.824 63.200 -0.000 0.000 1.284 309 S HN 0.108 nan 8.310 nan 0.000 0.502 310 L N 1.971 123.181 121.223 -0.021 0.000 2.370 310 L HA 0.593 4.961 4.340 0.047 0.000 0.266 310 L C 0.687 177.528 176.870 -0.049 0.000 1.002 310 L CA -0.920 53.902 54.840 -0.030 0.000 0.818 310 L CB 2.416 44.456 42.059 -0.030 0.000 1.325 310 L HN 0.553 nan 8.230 nan 0.000 0.418 311 T N -1.031 113.487 114.554 -0.060 0.000 2.856 311 T HA 0.250 4.628 4.350 0.047 0.000 0.306 311 T C 1.299 175.914 174.700 -0.141 0.000 1.062 311 T CA 0.076 62.116 62.100 -0.101 0.000 1.083 311 T CB 1.419 70.231 68.868 -0.094 0.000 0.984 311 T HN 0.694 nan 8.240 nan 0.000 0.542 312 A N 1.433 124.103 122.820 -0.250 0.000 1.927 312 A HA -0.186 4.162 4.320 0.047 0.000 0.220 312 A C 2.168 179.616 177.584 -0.226 0.000 1.185 312 A CA 2.112 53.953 52.037 -0.327 0.000 0.639 312 A CB -1.149 17.376 19.000 -0.792 0.000 0.820 312 A HN 0.966 nan 8.150 nan 0.000 0.451 313 D N -0.752 119.513 120.400 -0.224 0.000 2.117 313 D HA -0.154 4.514 4.640 0.047 0.000 0.198 313 D C 2.380 178.668 176.300 -0.020 0.000 0.982 313 D CA 1.623 55.596 54.000 -0.045 0.000 0.828 313 D CB -0.226 40.578 40.800 0.007 0.000 0.967 313 D HN 0.840 nan 8.370 nan 0.000 0.464 314 Q N -0.239 119.538 119.800 -0.038 0.000 2.331 314 Q HA -0.075 4.293 4.340 0.047 0.000 0.203 314 Q C 2.062 178.049 176.000 -0.021 0.000 0.944 314 Q CA 0.495 56.287 55.803 -0.020 0.000 0.892 314 Q CB -0.318 28.410 28.738 -0.016 0.000 0.983 314 Q HN 0.173 nan 8.270 nan 0.000 0.482 315 M N 1.589 121.167 119.600 -0.036 0.000 2.067 315 M HA -0.116 4.392 4.480 0.047 0.000 0.260 315 M C 1.939 178.229 176.300 -0.016 0.000 1.069 315 M CA 1.560 56.842 55.300 -0.031 0.000 1.117 315 M CB -0.492 32.081 32.600 -0.045 0.000 1.334 315 M HN 0.040 nan 8.290 nan 0.000 0.407 316 V N 0.065 119.975 119.914 -0.007 0.000 2.332 316 V HA -0.284 3.864 4.120 0.047 0.000 0.248 316 V C 2.375 178.478 176.094 0.015 0.000 1.055 316 V CA 2.161 64.466 62.300 0.009 0.000 1.038 316 V CB -1.234 30.610 31.823 0.035 0.000 0.651 316 V HN 0.607 nan 8.190 nan 0.000 0.450 317 S N -0.015 115.696 115.700 0.017 0.000 2.368 317 S HA -0.128 4.370 4.470 0.047 0.000 0.224 317 S C 2.231 176.845 174.600 0.022 0.000 1.029 317 S CA 1.284 59.497 58.200 0.022 0.000 0.988 317 S CB -0.495 62.718 63.200 0.021 0.000 0.838 317 S HN 0.660 nan 8.310 nan 0.000 0.462 318 A N 2.226 125.053 122.820 0.012 0.000 1.841 318 A HA -0.092 4.256 4.320 0.047 0.000 0.216 318 A C 2.125 179.724 177.584 0.024 0.000 1.199 318 A CA 1.485 53.528 52.037 0.010 0.000 0.621 318 A CB -1.095 17.900 19.000 -0.008 0.000 0.835 318 A HN 0.432 nan 8.150 nan 0.000 0.445 319 L N -0.718 120.517 121.223 0.020 0.000 1.997 319 L HA -0.282 4.086 4.340 0.047 0.000 0.216 319 L C 2.712 179.630 176.870 0.079 0.000 1.074 319 L CA 1.707 56.579 54.840 0.054 0.000 0.763 319 L CB -0.883 41.190 42.059 0.023 0.000 0.890 319 L HN 0.409 nan 8.230 nan 0.000 0.434 320 L N -0.398 120.855 121.223 0.050 0.000 2.012 320 L HA -0.273 4.095 4.340 0.047 0.000 0.210 320 L C 2.387 179.301 176.870 0.073 0.000 1.073 320 L CA 1.380 56.255 54.840 0.059 0.000 0.748 320 L CB -0.730 41.358 42.059 0.049 0.000 0.891 320 L HN 0.327 nan 8.230 nan 0.000 0.431 321 D N 0.157 120.595 120.400 0.064 0.000 2.149 321 D HA -0.172 4.496 4.640 0.047 0.000 0.198 321 D C 1.997 178.352 176.300 0.091 0.000 0.990 321 D CA 1.605 55.644 54.000 0.065 0.000 0.839 321 D CB -0.035 40.794 40.800 0.048 0.000 0.948 321 D HN 0.372 nan 8.370 nan 0.000 0.460 322 A N 0.558 123.450 122.820 0.119 0.000 2.251 322 A HA -0.026 4.322 4.320 0.047 0.000 0.209 322 A C 0.813 178.581 177.584 0.308 0.000 1.187 322 A CA -0.036 52.113 52.037 0.187 0.000 0.823 322 A CB 0.034 19.119 19.000 0.142 0.000 0.846 322 A HN -0.094 nan 8.150 nan 0.000 0.486 323 E N 1.887 122.206 120.200 0.199 0.000 2.708 323 E HA 0.022 4.399 4.350 0.047 0.000 0.260 323 E C -2.116 174.532 176.600 0.081 0.000 0.937 323 E CA -0.813 55.645 56.400 0.095 0.000 0.953 323 E CB 0.353 30.095 29.700 0.070 0.000 0.915 323 E HN 0.395 nan 8.360 nan 0.000 0.487 324 P HA 0.243 nan 4.420 nan 0.000 0.276 324 P C -2.404 174.861 177.300 -0.059 0.000 1.244 324 P CA -1.195 61.908 63.100 0.005 0.000 0.801 324 P CB 0.047 31.724 31.700 -0.039 0.000 1.006 325 P HA 0.326 nan 4.420 nan 0.000 0.274 325 P C -0.151 177.055 177.300 -0.156 0.000 1.237 325 P CA -0.267 62.744 63.100 -0.150 0.000 0.793 325 P CB 0.642 32.203 31.700 -0.233 0.000 0.977 326 I N 1.152 121.657 120.570 -0.108 0.000 2.441 326 I HA 0.165 4.363 4.170 0.047 0.000 0.287 326 I C 0.647 176.669 176.117 -0.159 0.000 1.049 326 I CA -0.317 60.902 61.300 -0.136 0.000 1.381 326 I CB 0.188 38.093 38.000 -0.157 0.000 1.409 326 I HN 0.065 nan 8.210 nan 0.000 0.523 327 L N 6.109 127.251 121.223 -0.136 0.000 2.352 327 L HA 0.474 4.842 4.340 0.047 0.000 0.269 327 L C -0.860 175.949 176.870 -0.102 0.000 1.034 327 L CA -0.898 53.922 54.840 -0.034 0.000 0.806 327 L CB 0.988 43.073 42.059 0.044 0.000 1.244 327 L HN 0.371 nan 8.230 nan 0.000 0.447 328 Y N -0.112 120.219 120.300 0.052 0.000 2.352 328 Y HA 0.237 4.810 4.550 0.038 0.000 0.326 328 Y C 0.775 176.728 175.900 0.088 0.000 1.166 328 Y CA -0.098 58.044 58.100 0.069 0.000 1.182 328 Y CB 1.795 40.293 38.460 0.063 0.000 1.216 328 Y HN 0.521 nan 8.280 nan 0.000 0.474 329 S N 1.659 117.507 115.700 0.246 0.000 2.584 329 S HA -0.011 4.487 4.470 0.047 0.000 0.270 329 S C 0.968 175.703 174.600 0.225 0.000 1.346 329 S CA -0.564 57.757 58.200 0.200 0.000 1.018 329 S CB 0.491 63.809 63.200 0.197 0.000 0.899 329 S HN 0.824 nan 8.310 nan 0.000 0.542 330 E N 4.116 124.421 120.200 0.175 0.000 2.445 330 E HA -0.070 4.308 4.350 0.047 0.000 0.189 330 E C 0.003 176.734 176.600 0.218 0.000 1.069 330 E CA -0.387 56.109 56.400 0.161 0.000 0.871 330 E CB -0.524 29.241 29.700 0.108 0.000 0.991 330 E HN 0.813 nan 8.360 nan 0.000 0.481 331 Y N 2.108 122.469 120.300 0.100 0.000 3.142 331 Y HA -0.218 4.360 4.550 0.048 0.000 0.347 331 Y C -0.028 175.926 175.900 0.089 0.000 1.269 331 Y CA 0.283 58.453 58.100 0.117 0.000 1.560 331 Y CB 0.523 39.073 38.460 0.150 0.000 1.220 331 Y HN 0.154 nan 8.280 nan 0.000 0.626 338 S N 1.555 117.227 115.700 -0.046 0.000 2.607 338 S HA 0.268 4.766 4.470 0.047 0.000 0.273 338 S C 0.397 174.925 174.600 -0.119 0.000 1.148 338 S CA -0.455 57.714 58.200 -0.052 0.000 0.833 338 S CB 1.908 65.077 63.200 -0.051 0.000 1.130 338 S HN 0.890 nan 8.310 nan 0.000 0.470 339 E N 1.505 121.657 120.200 -0.079 0.000 2.070 339 E HA -0.188 4.190 4.350 0.047 0.000 0.197 339 E C 1.880 178.409 176.600 -0.118 0.000 1.004 339 E CA 1.906 58.252 56.400 -0.090 0.000 0.805 339 E CB -0.380 29.286 29.700 -0.057 0.000 0.744 339 E HN 0.685 nan 8.360 nan 0.000 0.451 340 A N 0.670 123.429 122.820 -0.102 0.000 1.873 340 A HA -0.179 4.169 4.320 0.047 0.000 0.215 340 A C 2.342 179.829 177.584 -0.161 0.000 1.186 340 A CA 2.047 54.020 52.037 -0.107 0.000 0.616 340 A CB -0.797 18.160 19.000 -0.073 0.000 0.823 340 A HN 0.459 nan 8.150 nan 0.000 0.442 341 S N -0.972 114.606 115.700 -0.204 0.000 2.419 341 S HA -0.186 4.312 4.470 0.047 0.000 0.233 341 S C 1.880 176.177 174.600 -0.505 0.000 1.016 341 S CA 1.761 59.779 58.200 -0.303 0.000 0.974 341 S CB -0.448 62.577 63.200 -0.291 0.000 0.786 341 S HN 0.456 nan 8.310 nan 0.000 0.492 342 M N 1.404 120.695 119.600 -0.514 0.000 2.098 342 M HA 0.198 4.706 4.480 0.047 0.000 0.262 342 M C 2.034 178.125 176.300 -0.349 0.000 1.072 342 M CA 1.589 56.561 55.300 -0.548 0.000 1.133 342 M CB -0.551 31.819 32.600 -0.383 0.000 1.344 342 M HN 0.150 nan 8.290 nan 0.000 0.414 343 M N -0.103 119.358 119.600 -0.232 0.000 2.279 343 M HA -0.017 4.490 4.480 0.047 0.000 0.264 343 M C 2.155 178.374 176.300 -0.135 0.000 1.062 343 M CA 1.485 56.692 55.300 -0.154 0.000 1.099 343 M CB -2.125 30.416 32.600 -0.098 0.000 1.394 343 M HN 0.522 nan 8.290 nan 0.000 0.426 344 G N 0.351 109.058 108.800 -0.156 0.000 2.433 344 G HA2 -0.150 3.837 3.960 0.047 0.000 0.216 344 G HA3 -0.150 3.837 3.960 0.047 0.000 0.216 344 G C 1.677 176.510 174.900 -0.112 0.000 1.186 344 G CA 0.420 45.452 45.100 -0.114 0.000 0.779 344 G HN 0.401 nan 8.290 nan 0.000 0.543 345 L N -0.303 120.814 121.223 -0.177 0.000 2.012 345 L HA -0.072 4.296 4.340 0.047 0.000 0.210 345 L C 2.799 179.597 176.870 -0.120 0.000 1.073 345 L CA 0.405 55.154 54.840 -0.151 0.000 0.748 345 L CB -0.465 41.439 42.059 -0.258 0.000 0.891 345 L HN 0.110 nan 8.230 nan 0.000 0.431 346 L N -0.617 120.498 121.223 -0.180 0.000 2.083 346 L HA -0.192 4.176 4.340 0.047 0.000 0.209 346 L C 2.600 179.459 176.870 -0.017 0.000 1.083 346 L CA 1.916 56.678 54.840 -0.131 0.000 0.752 346 L CB -1.371 40.568 42.059 -0.200 0.000 0.899 346 L HN 0.230 nan 8.230 nan 0.000 0.433 347 T N -0.827 113.712 114.554 -0.025 0.000 2.737 347 T HA -0.153 4.225 4.350 0.047 0.000 0.265 347 T C 1.818 176.529 174.700 0.019 0.000 1.038 347 T CA 1.279 63.386 62.100 0.011 0.000 1.144 347 T CB -0.228 68.634 68.868 -0.009 0.000 0.866 347 T HN 0.289 nan 8.240 nan 0.000 0.434 348 N N 1.301 120.004 118.700 0.006 0.000 2.069 348 N HA -0.094 4.674 4.740 0.047 0.000 0.191 348 N C 1.943 177.482 175.510 0.049 0.000 1.031 348 N CA 1.163 54.227 53.050 0.022 0.000 0.852 348 N CB -0.538 37.959 38.487 0.018 0.000 1.018 348 N HN 0.233 nan 8.380 nan 0.000 0.423 349 L N 1.212 122.469 121.223 0.056 0.000 1.989 349 L HA -0.040 4.328 4.340 0.047 0.000 0.211 349 L C 2.367 179.302 176.870 0.108 0.000 1.071 349 L CA 2.185 57.078 54.840 0.090 0.000 0.749 349 L CB -1.202 40.917 42.059 0.100 0.000 0.890 349 L HN 0.232 nan 8.230 nan 0.000 0.431 350 A N -1.033 121.856 122.820 0.116 0.000 1.902 350 A HA -0.272 4.076 4.320 0.047 0.000 0.217 350 A C 2.124 179.773 177.584 0.108 0.000 1.181 350 A CA 1.898 54.026 52.037 0.151 0.000 0.623 350 A CB -0.955 18.165 19.000 0.201 0.000 0.818 350 A HN 0.580 nan 8.150 nan 0.000 0.443 351 D N -0.455 119.983 120.400 0.065 0.000 2.117 351 D HA -0.126 4.541 4.640 0.047 0.000 0.197 351 D C 2.165 178.489 176.300 0.040 0.000 0.987 351 D CA 1.234 55.248 54.000 0.023 0.000 0.829 351 D CB -0.199 40.604 40.800 0.005 0.000 0.961 351 D HN 0.466 nan 8.370 nan 0.000 0.460 352 R N 0.137 120.681 120.500 0.072 0.000 2.115 352 R HA -0.021 4.347 4.340 0.047 0.000 0.230 352 R C 2.263 178.665 176.300 0.171 0.000 1.111 352 R CA 1.069 57.232 56.100 0.105 0.000 0.976 352 R CB -0.107 30.269 30.300 0.128 0.000 0.870 352 R HN 0.396 nan 8.270 nan 0.000 0.445 353 E N 0.883 121.180 120.200 0.162 0.000 2.107 353 E HA -0.132 4.246 4.350 0.047 0.000 0.191 353 E C 2.031 178.733 176.600 0.171 0.000 0.982 353 E CA 0.719 57.231 56.400 0.186 0.000 0.809 353 E CB -0.082 29.700 29.700 0.137 0.000 0.756 353 E HN 0.302 nan 8.360 nan 0.000 0.459 354 L N 1.012 122.308 121.223 0.121 0.000 2.042 354 L HA -0.196 4.172 4.340 0.047 0.000 0.210 354 L C 2.511 179.421 176.870 0.067 0.000 1.076 354 L CA 0.907 55.801 54.840 0.091 0.000 0.749 354 L CB -0.502 41.559 42.059 0.004 0.000 0.893 354 L HN 0.073 nan 8.230 nan 0.000 0.432 355 V N -1.041 118.886 119.914 0.021 0.000 2.392 355 V HA -0.326 3.822 4.120 0.047 0.000 0.249 355 V C 2.362 178.410 176.094 -0.077 0.000 1.059 355 V CA 1.739 64.004 62.300 -0.058 0.000 1.051 355 V CB -0.915 30.823 31.823 -0.140 0.000 0.658 355 V HN 0.494 nan 8.190 nan 0.000 0.455 356 H N -1.078 118.037 119.070 0.075 0.000 2.448 356 H HA 0.069 4.643 4.556 0.029 0.000 0.292 356 H C 2.227 177.640 175.328 0.142 0.000 1.035 356 H CA 1.575 57.679 56.048 0.093 0.000 1.349 356 H CB -0.034 29.774 29.762 0.076 0.000 1.425 356 H HN 0.408 nan 8.280 nan 0.000 0.539 357 M N 0.741 120.493 119.600 0.253 0.000 2.149 357 M HA -0.159 4.349 4.480 0.047 0.000 0.261 357 M C 1.452 177.940 176.300 0.314 0.000 1.064 357 M CA 1.414 56.892 55.300 0.297 0.000 1.102 357 M CB 0.053 32.789 32.600 0.227 0.000 1.369 357 M HN 0.043 nan 8.290 nan 0.000 0.408 358 I N 1.035 121.706 120.570 0.169 0.000 2.252 358 I HA -0.243 3.955 4.170 0.047 0.000 0.245 358 I C 1.987 178.137 176.117 0.055 0.000 1.102 358 I CA 1.203 62.555 61.300 0.087 0.000 1.385 358 I CB -2.166 35.868 38.000 0.057 0.000 1.064 358 I HN 0.367 nan 8.210 nan 0.000 0.414 359 N N 0.293 119.049 118.700 0.093 0.000 2.058 359 N HA -0.245 4.523 4.740 0.047 0.000 0.191 359 N C 1.657 177.221 175.510 0.089 0.000 1.037 359 N CA 1.458 54.559 53.050 0.086 0.000 0.848 359 N CB -0.757 37.803 38.487 0.121 0.000 1.021 359 N HN 0.541 nan 8.380 nan 0.000 0.422 360 W N 2.193 123.480 121.300 -0.020 0.000 2.315 360 W HA -0.181 4.507 4.660 0.046 0.000 0.323 360 W C 2.358 178.787 176.519 -0.150 0.000 1.233 360 W CA 2.673 59.984 57.345 -0.057 0.000 1.267 360 W CB -0.836 28.597 29.460 -0.045 0.000 1.160 360 W HN 0.106 nan 8.180 nan 0.000 0.474 361 A N 0.883 123.296 122.820 -0.678 0.000 1.940 361 A HA -0.342 4.006 4.320 0.047 0.000 0.221 361 A C 2.026 179.002 177.584 -1.014 0.000 1.190 361 A CA 2.551 53.810 52.037 -1.298 0.000 0.647 361 A CB -1.014 17.379 19.000 -1.011 0.000 0.821 361 A HN 0.498 nan 8.150 nan 0.000 0.457 362 K N -1.188 118.959 120.400 -0.423 0.000 2.283 362 K HA -0.047 4.301 4.320 0.047 0.000 0.202 362 K C 1.902 178.441 176.600 -0.102 0.000 1.048 362 K CA 1.050 57.285 56.287 -0.085 0.000 0.948 362 K CB -0.092 32.412 32.500 0.006 0.000 0.742 362 K HN 0.438 nan 8.250 nan 0.000 0.458 363 R N 0.475 120.841 120.500 -0.222 0.000 2.317 363 R HA 0.097 4.465 4.340 0.047 0.000 0.208 363 R C 0.021 176.176 176.300 -0.240 0.000 0.914 363 R CA -0.074 55.926 56.100 -0.166 0.000 1.060 363 R CB 0.519 30.762 30.300 -0.094 0.000 1.015 363 R HN -0.107 nan 8.270 nan 0.000 0.498 364 V N 3.813 123.471 119.914 -0.428 0.000 2.470 364 V HA 0.104 4.252 4.120 0.047 0.000 0.276 364 V C -2.088 173.927 176.094 -0.132 0.000 1.040 364 V CA -1.665 60.401 62.300 -0.388 0.000 1.008 364 V CB 1.041 32.444 31.823 -0.700 0.000 0.990 364 V HN -0.016 nan 8.190 nan 0.000 0.477 365 P HA 0.166 nan 4.420 nan 0.000 0.261 365 P C 0.988 178.302 177.300 0.023 0.000 1.183 365 P CA 1.561 64.651 63.100 -0.018 0.000 0.761 365 P CB 0.468 32.151 31.700 -0.029 0.000 0.785 366 G N 2.800 111.653 108.800 0.087 0.000 2.284 366 G HA2 -0.379 3.609 3.960 0.047 0.000 0.230 366 G HA3 -0.379 3.609 3.960 0.047 0.000 0.230 366 G C 0.914 175.944 174.900 0.216 0.000 1.021 366 G CA 0.198 45.414 45.100 0.193 0.000 0.619 366 G HN 0.493 nan 8.290 nan 0.000 0.510 367 F N 1.509 121.452 119.950 -0.012 0.000 2.134 367 F HA 0.166 4.723 4.527 0.049 0.000 0.299 367 F C 2.571 178.356 175.800 -0.025 0.000 1.097 367 F CA 2.534 60.512 58.000 -0.037 0.000 1.264 367 F CB -0.196 38.721 39.000 -0.140 0.000 1.001 367 F HN 0.242 nan 8.300 nan 0.000 0.479 368 V N 0.067 120.045 119.914 0.106 0.000 2.759 368 V HA -0.244 3.904 4.120 0.047 0.000 0.256 368 V C 1.450 177.496 176.094 -0.079 0.000 1.080 368 V CA 2.479 64.790 62.300 0.018 0.000 1.101 368 V CB -0.611 31.244 31.823 0.055 0.000 0.698 368 V HN 0.338 nan 8.190 nan 0.000 0.477 369 D N 0.261 120.614 120.400 -0.079 0.000 2.097 369 D HA -0.032 4.636 4.640 0.047 0.000 0.195 369 D C 0.947 177.122 176.300 -0.209 0.000 0.989 369 D CA 0.897 54.803 54.000 -0.157 0.000 0.827 369 D CB -0.259 40.387 40.800 -0.257 0.000 0.966 369 D HN 0.444 nan 8.370 nan 0.000 0.456 370 L N 1.173 122.262 121.223 -0.224 0.000 2.503 370 L HA 0.022 4.390 4.340 0.047 0.000 0.287 370 L C 1.403 178.133 176.870 -0.233 0.000 1.252 370 L CA -0.233 54.467 54.840 -0.234 0.000 0.835 370 L CB -0.179 41.709 42.059 -0.284 0.000 1.099 370 L HN 0.182 nan 8.230 nan 0.000 0.516 371 T N -0.799 113.636 114.554 -0.198 0.000 2.619 371 T HA 0.054 4.432 4.350 0.047 0.000 0.330 371 T C 0.796 175.384 174.700 -0.187 0.000 1.037 371 T CA -0.229 61.773 62.100 -0.162 0.000 1.005 371 T CB 0.518 69.316 68.868 -0.117 0.000 1.084 371 T HN 0.521 nan 8.240 nan 0.000 0.521 372 L N -0.099 121.010 121.223 -0.190 0.000 2.127 372 L HA 0.112 4.480 4.340 0.047 0.000 0.203 372 L C 2.532 179.253 176.870 -0.249 0.000 1.080 372 L CA 1.459 56.152 54.840 -0.246 0.000 0.768 372 L CB -1.255 40.617 42.059 -0.311 0.000 0.924 372 L HN 0.731 nan 8.230 nan 0.000 0.444 373 H N -0.629 118.403 119.070 -0.064 0.000 2.457 373 H HA -0.062 4.522 4.556 0.047 0.000 0.294 373 H C 1.441 176.753 175.328 -0.026 0.000 1.064 373 H CA 1.374 57.401 56.048 -0.036 0.000 1.330 373 H CB 0.021 29.746 29.762 -0.062 0.000 1.395 373 H HN 0.424 nan 8.280 nan 0.000 0.541 374 D N 0.645 121.034 120.400 -0.018 0.000 2.123 374 D HA -0.092 4.576 4.640 0.047 0.000 0.200 374 D C 2.278 178.621 176.300 0.073 0.000 0.976 374 D CA 0.798 54.774 54.000 -0.039 0.000 0.831 374 D CB 0.023 40.694 40.800 -0.215 0.000 0.974 374 D HN 0.402 nan 8.370 nan 0.000 0.469 375 Q N -0.088 119.649 119.800 -0.106 0.000 2.084 375 Q HA -0.094 4.274 4.340 0.047 0.000 0.202 375 Q C 2.303 178.413 176.000 0.183 0.000 0.978 375 Q CA 0.790 56.517 55.803 -0.127 0.000 0.844 375 Q CB -0.035 28.527 28.738 -0.292 0.000 0.898 375 Q HN 0.146 nan 8.270 nan 0.000 0.426 376 V N 0.857 120.848 119.914 0.129 0.000 2.255 376 V HA -0.333 3.815 4.120 0.047 0.000 0.247 376 V C 2.354 178.586 176.094 0.230 0.000 1.051 376 V CA 2.195 64.594 62.300 0.167 0.000 1.018 376 V CB -0.776 31.120 31.823 0.123 0.000 0.641 376 V HN 0.550 nan 8.190 nan 0.000 0.445 377 H N -0.459 118.715 119.070 0.173 0.000 2.352 377 H HA -0.156 4.429 4.556 0.049 0.000 0.299 377 H C 2.305 177.765 175.328 0.220 0.000 1.097 377 H CA 2.117 58.287 56.048 0.203 0.000 1.311 377 H CB -0.025 29.896 29.762 0.266 0.000 1.377 377 H HN 0.337 nan 8.280 nan 0.000 0.504 378 L N 0.339 121.722 121.223 0.267 0.000 2.083 378 L HA -0.195 4.173 4.340 0.047 0.000 0.209 378 L C 2.866 179.854 176.870 0.196 0.000 1.083 378 L CA 0.724 55.685 54.840 0.202 0.000 0.752 378 L CB -0.270 41.989 42.059 0.333 0.000 0.899 378 L HN 0.279 nan 8.230 nan 0.000 0.433 379 L N -0.317 121.060 121.223 0.256 0.000 2.109 379 L HA -0.168 4.200 4.340 0.047 0.000 0.207 379 L C 2.602 179.651 176.870 0.298 0.000 1.086 379 L CA 1.159 56.155 54.840 0.259 0.000 0.760 379 L CB -0.369 41.834 42.059 0.239 0.000 0.910 379 L HN 0.394 nan 8.230 nan 0.000 0.437 380 E N -1.351 118.992 120.200 0.239 0.000 2.285 380 E HA -0.172 4.206 4.350 0.047 0.000 0.194 380 E C 2.247 179.118 176.600 0.451 0.000 0.997 380 E CA 0.873 57.468 56.400 0.324 0.000 0.845 380 E CB -0.373 29.439 29.700 0.187 0.000 0.782 380 E HN 0.358 nan 8.360 nan 0.000 0.491 381 C N 0.744 120.156 119.300 0.186 0.000 2.466 381 C HA 0.181 4.669 4.460 0.047 0.000 0.278 381 C C 2.777 177.882 174.990 0.192 0.000 1.288 381 C CA 1.165 60.256 59.018 0.122 0.000 1.722 381 C CB -0.626 27.029 27.740 -0.142 0.000 2.017 381 C HN 0.678 nan 8.230 nan 0.000 0.488 382 A N 0.411 123.338 122.820 0.179 0.000 2.147 382 A HA 0.044 4.392 4.320 0.047 0.000 0.211 382 A C 1.965 179.600 177.584 0.085 0.000 1.160 382 A CA 0.630 52.731 52.037 0.108 0.000 0.781 382 A CB -0.737 18.346 19.000 0.138 0.000 0.842 382 A HN 0.881 nan 8.150 nan 0.000 0.475 383 W N -0.335 121.011 121.300 0.077 0.000 2.338 383 W HA -0.192 4.493 4.660 0.041 0.000 0.304 383 W C 1.181 177.716 176.519 0.027 0.000 1.212 383 W CA 1.362 58.743 57.345 0.060 0.000 1.264 383 W CB -1.043 28.457 29.460 0.067 0.000 1.142 383 W HN 0.294 nan 8.180 nan 0.000 0.512 384 L N 1.779 122.412 121.223 -0.983 0.000 2.240 384 L HA -0.002 4.366 4.340 0.047 0.000 0.211 384 L C 2.545 179.193 176.870 -0.370 0.000 1.106 384 L CA 1.766 56.082 54.840 -0.874 0.000 0.793 384 L CB -0.692 40.572 42.059 -1.325 0.000 0.927 384 L HN -0.052 nan 8.230 nan 0.000 0.446 385 E N -0.259 119.771 120.200 -0.283 0.000 2.047 385 E HA -0.203 4.175 4.350 0.047 0.000 0.191 385 E C 2.227 178.786 176.600 -0.069 0.000 0.987 385 E CA 1.635 57.955 56.400 -0.133 0.000 0.799 385 E CB -0.186 29.466 29.700 -0.079 0.000 0.752 385 E HN 0.539 nan 8.360 nan 0.000 0.449 386 I N 1.245 121.789 120.570 -0.044 0.000 2.286 386 I HA -0.284 3.914 4.170 0.047 0.000 0.248 386 I C 2.404 178.491 176.117 -0.051 0.000 1.115 386 I CA 1.004 62.276 61.300 -0.046 0.000 1.392 386 I CB -0.228 37.769 38.000 -0.006 0.000 1.065 386 I HN 0.104 nan 8.210 nan 0.000 0.418 387 L N -0.456 120.758 121.223 -0.014 0.000 2.056 387 L HA -0.197 4.171 4.340 0.047 0.000 0.207 387 L C 2.612 179.464 176.870 -0.031 0.000 1.078 387 L CA 1.404 56.248 54.840 0.006 0.000 0.749 387 L CB -0.347 41.752 42.059 0.067 0.000 0.901 387 L HN 0.278 nan 8.230 nan 0.000 0.433 388 M N -0.878 118.687 119.600 -0.059 0.000 2.156 388 M HA -0.198 4.310 4.480 0.047 0.000 0.264 388 M C 2.274 178.563 176.300 -0.019 0.000 1.067 388 M CA 1.509 56.763 55.300 -0.076 0.000 1.131 388 M CB -0.180 32.364 32.600 -0.093 0.000 1.368 388 M HN 0.153 nan 8.290 nan 0.000 0.416 389 I N 0.446 121.045 120.570 0.049 0.000 2.361 389 I HA -0.134 4.064 4.170 0.047 0.000 0.251 389 I C 2.133 178.453 176.117 0.338 0.000 1.133 389 I CA 1.470 62.894 61.300 0.207 0.000 1.413 389 I CB -0.689 37.427 38.000 0.193 0.000 1.073 389 I HN 0.214 nan 8.210 nan 0.000 0.424 390 G N 0.113 109.038 108.800 0.207 0.000 2.403 390 G HA2 -0.224 3.764 3.960 0.047 0.000 0.216 390 G HA3 -0.224 3.764 3.960 0.047 0.000 0.216 390 G C 1.587 176.538 174.900 0.085 0.000 1.154 390 G CA 0.835 46.076 45.100 0.236 0.000 0.784 390 G HN 0.424 nan 8.290 nan 0.000 0.538 391 L N 0.998 122.193 121.223 -0.046 0.000 2.017 391 L HA -0.018 4.350 4.340 0.047 0.000 0.208 391 L C 2.880 179.635 176.870 -0.191 0.000 1.073 391 L CA 1.564 56.274 54.840 -0.217 0.000 0.745 391 L CB -0.641 41.190 42.059 -0.379 0.000 0.894 391 L HN 0.073 nan 8.230 nan 0.000 0.432 392 V N -0.776 119.084 119.914 -0.089 0.000 2.343 392 V HA -0.327 3.821 4.120 0.047 0.000 0.247 392 V C 2.225 178.354 176.094 0.057 0.000 1.051 392 V CA 2.179 64.445 62.300 -0.056 0.000 1.036 392 V CB -1.070 30.714 31.823 -0.064 0.000 0.654 392 V HN 0.740 nan 8.190 nan 0.000 0.451 393 W N 1.217 122.445 121.300 -0.120 0.000 2.333 393 W HA -0.218 4.466 4.660 0.040 0.000 0.316 393 W C 2.675 179.014 176.519 -0.301 0.000 1.215 393 W CA 1.789 58.912 57.345 -0.370 0.000 1.278 393 W CB -0.222 28.594 29.460 -1.074 0.000 1.154 393 W HN 0.155 nan 8.180 nan 0.000 0.486 394 R N -0.150 120.160 120.500 -0.318 0.000 2.152 394 R HA -0.150 4.218 4.340 0.047 0.000 0.232 394 R C 2.426 178.530 176.300 -0.328 0.000 1.117 394 R CA 1.611 57.490 56.100 -0.367 0.000 0.981 394 R CB -0.637 29.522 30.300 -0.235 0.000 0.870 394 R HN 0.068 nan 8.270 nan 0.000 0.451 395 S N 0.021 115.557 115.700 -0.273 0.000 2.503 395 S HA 0.034 4.531 4.470 0.047 0.000 0.217 395 S C 1.809 176.334 174.600 -0.125 0.000 0.999 395 S CA 0.011 58.088 58.200 -0.204 0.000 0.914 395 S CB 0.121 63.176 63.200 -0.242 0.000 0.782 395 S HN 0.140 nan 8.310 nan 0.000 0.520 396 M N 1.052 120.531 119.600 -0.201 0.000 2.308 396 M HA -0.151 4.357 4.480 0.047 0.000 0.257 396 M C 1.646 177.868 176.300 -0.130 0.000 1.070 396 M CA 1.759 56.956 55.300 -0.172 0.000 1.080 396 M CB -0.296 32.127 32.600 -0.296 0.000 1.274 396 M HN 0.169 nan 8.290 nan 0.000 0.434 397 E N -0.008 120.097 120.200 -0.159 0.000 2.320 397 E HA 0.007 4.385 4.350 0.047 0.000 0.189 397 E C -0.776 175.665 176.600 -0.266 0.000 1.100 397 E CA 0.336 56.627 56.400 -0.181 0.000 1.009 397 E CB -0.423 29.142 29.700 -0.226 0.000 1.145 397 E HN 0.470 nan 8.360 nan 0.000 0.454 398 H N 0.144 119.141 119.070 -0.120 0.000 2.340 398 H HA 0.246 4.832 4.556 0.051 0.000 0.233 398 H C -2.271 173.025 175.328 -0.053 0.000 1.435 398 H CA -2.220 53.782 56.048 -0.075 0.000 1.389 398 H CB 0.407 30.130 29.762 -0.066 0.000 1.491 398 H HN 0.014 nan 8.280 nan 0.000 0.518 399 P HA -0.118 nan 4.420 nan 0.000 0.262 399 P C 1.260 178.592 177.300 0.053 0.000 1.151 399 P CA 1.650 64.759 63.100 0.014 0.000 0.757 399 P CB 0.567 32.261 31.700 -0.010 0.000 0.754 400 G N 1.696 110.533 108.800 0.061 0.000 2.196 400 G HA2 -0.286 3.702 3.960 0.047 0.000 0.268 400 G HA3 -0.286 3.702 3.960 0.047 0.000 0.268 400 G C 0.107 175.117 174.900 0.184 0.000 0.975 400 G CA 0.574 45.739 45.100 0.108 0.000 0.648 400 G HN 0.619 nan 8.290 nan 0.000 0.538 401 K N -0.960 119.530 120.400 0.149 0.000 2.444 401 K HA 0.766 5.114 4.320 0.047 0.000 0.252 401 K C -0.574 176.036 176.600 0.016 0.000 0.993 401 K CA -0.972 55.422 56.287 0.179 0.000 0.847 401 K CB 1.897 34.490 32.500 0.156 0.000 1.340 401 K HN 0.055 nan 8.250 nan 0.000 0.446 402 L N 2.658 123.872 121.223 -0.015 0.000 2.333 402 L HA 0.417 4.785 4.340 0.047 0.000 0.280 402 L C -0.973 175.790 176.870 -0.178 0.000 1.004 402 L CA -0.992 53.693 54.840 -0.259 0.000 0.820 402 L CB 1.527 43.282 42.059 -0.508 0.000 1.247 402 L HN 0.387 nan 8.230 nan 0.000 0.416 403 L N 3.022 124.058 121.223 -0.312 0.000 2.353 403 L HA 0.305 4.673 4.340 0.047 0.000 0.269 403 L C 0.330 177.057 176.870 -0.239 0.000 1.085 403 L CA 0.241 54.928 54.840 -0.255 0.000 0.938 403 L CB 0.200 42.020 42.059 -0.399 0.000 1.312 403 L HN 0.409 nan 8.230 nan 0.000 0.429 404 F N 3.059 122.942 119.950 -0.112 0.000 2.134 404 F HA 0.115 4.661 4.527 0.032 0.000 0.299 404 F C 1.444 177.192 175.800 -0.087 0.000 1.097 404 F CA 1.180 59.132 58.000 -0.080 0.000 1.264 404 F CB -0.086 38.887 39.000 -0.045 0.000 1.001 404 F HN 0.584 nan 8.300 nan 0.000 0.479 405 A N -1.857 121.009 122.820 0.076 0.000 2.594 405 A HA 0.489 4.837 4.320 0.047 0.000 0.295 405 A C -2.070 175.461 177.584 -0.087 0.000 1.071 405 A CA -1.189 50.823 52.037 -0.042 0.000 0.685 405 A CB 0.509 19.529 19.000 0.032 0.000 1.285 405 A HN -0.160 nan 8.150 nan 0.000 0.405 406 P HA -0.198 nan 4.420 nan 0.000 0.218 406 P C 0.687 178.013 177.300 0.043 0.000 1.150 406 P CA 2.063 65.081 63.100 -0.136 0.000 0.841 406 P CB 0.098 31.633 31.700 -0.275 0.000 0.784 407 N N -1.274 117.514 118.700 0.147 0.000 2.273 407 N HA 0.114 4.882 4.740 0.047 0.000 0.231 407 N C -0.282 175.403 175.510 0.291 0.000 1.134 407 N CA -0.016 53.178 53.050 0.240 0.000 0.856 407 N CB 0.012 38.692 38.487 0.322 0.000 1.068 407 N HN 0.077 nan 8.380 nan 0.000 0.510 408 L N 0.689 122.024 121.223 0.187 0.000 2.490 408 L HA 0.430 4.798 4.340 0.047 0.000 0.261 408 L C -1.912 175.049 176.870 0.152 0.000 1.232 408 L CA -0.653 54.294 54.840 0.178 0.000 0.892 408 L CB 1.144 43.291 42.059 0.147 0.000 1.085 408 L HN 0.072 nan 8.230 nan 0.000 0.491 409 L N 4.291 125.583 121.223 0.114 0.000 2.295 409 L HA 0.625 4.993 4.340 0.047 0.000 0.281 409 L C -1.254 175.697 176.870 0.134 0.000 1.018 409 L CA -0.112 54.773 54.840 0.075 0.000 0.841 409 L CB 0.989 43.038 42.059 -0.016 0.000 1.218 409 L HN 0.398 nan 8.230 nan 0.000 0.424 410 L N 3.567 124.936 121.223 0.243 0.000 2.343 410 L HA 0.564 4.932 4.340 0.047 0.000 0.275 410 L C -0.429 176.659 176.870 0.363 0.000 1.056 410 L CA -0.943 54.073 54.840 0.293 0.000 0.804 410 L CB 1.516 43.835 42.059 0.433 0.000 1.203 410 L HN 0.615 nan 8.230 nan 0.000 0.440 411 D N -0.240 120.282 120.400 0.204 0.000 2.326 411 D HA 0.252 4.919 4.640 0.047 0.000 0.248 411 D C 0.826 176.958 176.300 -0.280 0.000 1.001 411 D CA -0.940 53.139 54.000 0.133 0.000 0.961 411 D CB 1.198 42.026 40.800 0.047 0.000 1.183 411 D HN 0.398 nan 8.370 nan 0.000 0.502 412 R N 0.481 120.602 120.500 -0.632 0.000 2.119 412 R HA -0.288 4.080 4.340 0.047 0.000 0.246 412 R C 1.019 176.857 176.300 -0.770 0.000 1.146 412 R CA 2.225 57.511 56.100 -1.356 0.000 0.962 412 R CB -0.558 29.368 30.300 -0.623 0.000 0.863 412 R HN 0.776 nan 8.270 nan 0.000 0.442 413 N N -0.762 117.713 118.700 -0.375 0.000 2.322 413 N HA -0.048 4.719 4.740 0.047 0.000 0.194 413 N C 0.900 176.320 175.510 -0.150 0.000 1.126 413 N CA 0.007 52.922 53.050 -0.225 0.000 0.845 413 N CB 0.385 38.789 38.487 -0.138 0.000 0.976 413 N HN 0.364 nan 8.380 nan 0.000 0.475 414 Q N -0.361 119.351 119.800 -0.147 0.000 2.432 414 Q HA 0.078 4.445 4.340 0.047 0.000 0.205 414 Q C 1.916 177.896 176.000 -0.032 0.000 0.945 414 Q CA 0.727 56.512 55.803 -0.031 0.000 0.924 414 Q CB 0.155 28.920 28.738 0.045 0.000 1.016 414 Q HN 0.623 nan 8.270 nan 0.000 0.503 415 G N 2.960 111.672 108.800 -0.147 0.000 2.446 415 G HA2 -0.324 3.664 3.960 0.047 0.000 0.217 415 G HA3 -0.324 3.664 3.960 0.047 0.000 0.217 415 G C 1.380 176.239 174.900 -0.068 0.000 1.168 415 G CA 1.144 46.190 45.100 -0.091 0.000 0.771 415 G HN 0.419 nan 8.290 nan 0.000 0.551 416 K N -0.044 120.302 120.400 -0.089 0.000 2.362 416 K HA -0.095 4.253 4.320 0.047 0.000 0.202 416 K C 2.101 178.676 176.600 -0.042 0.000 1.045 416 K CA 1.285 57.535 56.287 -0.062 0.000 0.936 416 K CB -0.898 31.566 32.500 -0.061 0.000 0.747 416 K HN 0.269 nan 8.250 nan 0.000 0.467 417 C N 0.908 120.189 119.300 -0.032 0.000 2.396 417 C HA -0.081 4.407 4.460 0.047 0.000 0.277 417 C C 1.109 176.076 174.990 -0.039 0.000 1.231 417 C CA 0.433 59.436 59.018 -0.026 0.000 1.775 417 C CB -0.540 27.189 27.740 -0.019 0.000 2.036 417 C HN 0.380 nan 8.230 nan 0.000 0.484 418 V N 1.012 120.898 119.914 -0.048 0.000 2.380 418 V HA 0.202 4.350 4.120 0.047 0.000 0.268 418 V C -0.413 175.636 176.094 -0.074 0.000 1.008 418 V CA -0.423 61.843 62.300 -0.056 0.000 0.823 418 V CB 0.410 32.196 31.823 -0.062 0.000 1.053 418 V HN 0.389 nan 8.190 nan 0.000 0.446 419 E N 2.533 122.697 120.200 -0.061 0.000 2.900 419 E HA 0.262 4.640 4.350 0.047 0.000 0.259 419 E C 1.347 177.844 176.600 -0.171 0.000 0.918 419 E CA 1.660 58.014 56.400 -0.075 0.000 0.960 419 E CB 0.260 29.945 29.700 -0.025 0.000 0.908 419 E HN 0.964 nan 8.360 nan 0.000 0.511 420 G N 2.797 111.404 108.800 -0.322 0.000 2.436 420 G HA2 -0.336 3.651 3.960 0.047 0.000 0.204 420 G HA3 -0.336 3.651 3.960 0.047 0.000 0.204 420 G C 0.863 175.435 174.900 -0.546 0.000 1.026 420 G CA 0.273 44.806 45.100 -0.945 0.000 0.658 420 G HN 0.555 nan 8.290 nan 0.000 0.499 421 M N 0.835 120.296 119.600 -0.232 0.000 2.357 421 M HA 0.366 4.874 4.480 0.047 0.000 0.266 421 M C 2.365 178.697 176.300 0.052 0.000 1.095 421 M CA 1.971 57.234 55.300 -0.062 0.000 1.156 421 M CB 0.105 32.701 32.600 -0.007 0.000 1.365 421 M HN 0.406 nan 8.290 nan 0.000 0.447 422 V N 0.874 120.794 119.914 0.009 0.000 2.427 422 V HA -0.232 3.916 4.120 0.047 0.000 0.248 422 V C 1.614 177.766 176.094 0.097 0.000 1.051 422 V CA 2.257 64.583 62.300 0.044 0.000 1.048 422 V CB -0.383 31.415 31.823 -0.041 0.000 0.666 422 V HN 0.539 nan 8.190 nan 0.000 0.456 423 E N 0.432 120.658 120.200 0.044 0.000 2.038 423 E HA -0.210 4.168 4.350 0.047 0.000 0.195 423 E C 1.910 178.565 176.600 0.092 0.000 1.000 423 E CA 2.091 58.529 56.400 0.063 0.000 0.803 423 E CB -0.429 29.302 29.700 0.052 0.000 0.750 423 E HN 0.614 nan 8.360 nan 0.000 0.448 424 I N -0.046 120.571 120.570 0.079 0.000 2.252 424 I HA -0.149 4.049 4.170 0.047 0.000 0.245 424 I C 1.980 178.153 176.117 0.095 0.000 1.102 424 I CA 0.826 62.170 61.300 0.074 0.000 1.385 424 I CB -0.714 37.319 38.000 0.055 0.000 1.064 424 I HN 0.052 nan 8.210 nan 0.000 0.414 425 F N 1.868 121.828 119.950 0.017 0.000 2.063 425 F HA -0.369 4.185 4.527 0.046 0.000 0.298 425 F C 2.390 178.196 175.800 0.009 0.000 1.105 425 F CA 2.231 60.248 58.000 0.028 0.000 1.215 425 F CB -0.226 38.792 39.000 0.031 0.000 0.972 425 F HN 0.163 nan 8.300 nan 0.000 0.483 426 D N -0.210 120.361 120.400 0.285 0.000 2.117 426 D HA -0.189 4.479 4.640 0.047 0.000 0.198 426 D C 2.383 178.733 176.300 0.083 0.000 0.982 426 D CA 1.581 55.690 54.000 0.181 0.000 0.828 426 D CB -0.442 40.440 40.800 0.136 0.000 0.967 426 D HN 0.374 nan 8.370 nan 0.000 0.464 427 M N 0.239 119.882 119.600 0.072 0.000 2.106 427 M HA -0.178 4.330 4.480 0.047 0.000 0.259 427 M C 2.340 178.621 176.300 -0.032 0.000 1.068 427 M CA 1.327 56.654 55.300 0.045 0.000 1.100 427 M CB -0.369 32.277 32.600 0.076 0.000 1.351 427 M HN 0.002 nan 8.290 nan 0.000 0.404 428 L N -0.293 120.881 121.223 -0.082 0.000 2.072 428 L HA -0.158 4.210 4.340 0.047 0.000 0.205 428 L C 2.360 179.119 176.870 -0.185 0.000 1.079 428 L CA 0.871 55.607 54.840 -0.174 0.000 0.752 428 L CB -0.588 41.314 42.059 -0.261 0.000 0.906 428 L HN 0.303 nan 8.230 nan 0.000 0.436 429 L N -0.292 120.848 121.223 -0.138 0.000 2.083 429 L HA -0.210 4.158 4.340 0.047 0.000 0.209 429 L C 2.869 179.697 176.870 -0.070 0.000 1.083 429 L CA 1.148 55.941 54.840 -0.079 0.000 0.752 429 L CB -0.734 41.353 42.059 0.046 0.000 0.899 429 L HN 0.275 nan 8.230 nan 0.000 0.433 430 A N -0.386 122.400 122.820 -0.057 0.000 1.933 430 A HA -0.181 4.167 4.320 0.047 0.000 0.218 430 A C 2.346 179.843 177.584 -0.146 0.000 1.175 430 A CA 2.224 54.218 52.037 -0.072 0.000 0.628 430 A CB -0.795 18.176 19.000 -0.048 0.000 0.814 430 A HN 0.389 nan 8.150 nan 0.000 0.444 431 T N -0.522 113.906 114.554 -0.211 0.000 2.737 431 T HA -0.141 4.237 4.350 0.047 0.000 0.265 431 T C 2.265 176.683 174.700 -0.470 0.000 1.038 431 T CA 1.659 63.526 62.100 -0.389 0.000 1.144 431 T CB -0.425 68.187 68.868 -0.428 0.000 0.866 431 T HN 0.553 nan 8.240 nan 0.000 0.434 432 S N 0.853 116.372 115.700 -0.302 0.000 2.365 432 S HA -0.190 4.308 4.470 0.047 0.000 0.225 432 S C 2.364 176.919 174.600 -0.075 0.000 1.039 432 S CA 2.016 60.114 58.200 -0.169 0.000 1.033 432 S CB -0.688 62.432 63.200 -0.135 0.000 0.887 432 S HN 0.427 nan 8.310 nan 0.000 0.447 433 S N 0.427 116.080 115.700 -0.078 0.000 2.368 433 S HA -0.094 4.404 4.470 0.047 0.000 0.225 433 S C 2.025 176.620 174.600 -0.008 0.000 1.030 433 S CA 1.595 59.776 58.200 -0.033 0.000 0.999 433 S CB -0.505 62.676 63.200 -0.032 0.000 0.844 433 S HN 0.580 nan 8.310 nan 0.000 0.459 434 R N 0.398 120.869 120.500 -0.048 0.000 2.091 434 R HA 0.009 4.377 4.340 0.047 0.000 0.238 434 R C 1.819 178.225 176.300 0.176 0.000 1.136 434 R CA 1.776 57.878 56.100 0.004 0.000 0.959 434 R CB -1.005 29.244 30.300 -0.084 0.000 0.856 434 R HN 0.415 nan 8.270 nan 0.000 0.437 435 F N 0.507 120.465 119.950 0.013 0.000 2.186 435 F HA 0.043 4.596 4.527 0.044 0.000 0.299 435 F C 2.330 178.155 175.800 0.041 0.000 1.090 435 F CA 1.073 59.103 58.000 0.051 0.000 1.307 435 F CB -0.704 38.350 39.000 0.090 0.000 1.019 435 F HN 0.117 nan 8.300 nan 0.000 0.489 436 R N -0.604 120.019 120.500 0.205 0.000 2.092 436 R HA -0.184 4.184 4.340 0.047 0.000 0.231 436 R C 2.153 178.492 176.300 0.065 0.000 1.119 436 R CA 1.136 57.289 56.100 0.088 0.000 0.970 436 R CB -0.235 30.083 30.300 0.030 0.000 0.864 436 R HN 0.104 nan 8.270 nan 0.000 0.440 437 M N 0.108 119.748 119.600 0.067 0.000 2.080 437 M HA -0.146 4.362 4.480 0.047 0.000 0.260 437 M C 1.869 178.199 176.300 0.049 0.000 1.068 437 M CA 1.914 57.241 55.300 0.045 0.000 1.109 437 M CB 0.027 32.651 32.600 0.039 0.000 1.342 437 M HN 0.127 nan 8.290 nan 0.000 0.405 438 M N -1.029 118.616 119.600 0.075 0.000 2.561 438 M HA 0.061 4.569 4.480 0.047 0.000 0.238 438 M C 0.381 176.711 176.300 0.051 0.000 1.131 438 M CA 0.051 55.388 55.300 0.061 0.000 1.046 438 M CB -0.312 32.336 32.600 0.081 0.000 1.532 438 M HN 0.269 nan 8.290 nan 0.000 0.497 439 N N 2.537 121.274 118.700 0.061 0.000 2.671 439 N HA -0.161 4.607 4.740 0.047 0.000 0.261 439 N C -0.919 174.628 175.510 0.063 0.000 1.053 439 N CA 0.214 53.296 53.050 0.055 0.000 0.732 439 N CB -0.663 37.843 38.487 0.031 0.000 0.887 439 N HN 0.267 nan 8.380 nan 0.000 0.546 440 L N 1.573 122.843 121.223 0.078 0.000 2.559 440 L HA -0.025 4.343 4.340 0.047 0.000 0.282 440 L C 0.783 177.731 176.870 0.129 0.000 1.232 440 L CA 0.993 55.852 54.840 0.031 0.000 0.885 440 L CB 0.566 42.552 42.059 -0.122 0.000 1.131 440 L HN 0.223 nan 8.230 nan 0.000 0.498 441 Q N 3.039 122.861 119.800 0.036 0.000 2.227 441 Q HA 0.267 4.635 4.340 0.047 0.000 0.245 441 Q C 1.088 177.067 176.000 -0.035 0.000 0.926 441 Q CA 0.378 56.226 55.803 0.075 0.000 0.895 441 Q CB 1.349 30.103 28.738 0.027 0.000 1.230 441 Q HN 0.876 nan 8.270 nan 0.000 0.450 442 G N 1.928 110.766 108.800 0.062 0.000 2.469 442 G HA2 -0.318 3.670 3.960 0.047 0.000 0.220 442 G HA3 -0.318 3.670 3.960 0.047 0.000 0.220 442 G C 0.942 175.784 174.900 -0.096 0.000 1.136 442 G CA 1.062 46.103 45.100 -0.098 0.000 0.759 442 G HN 0.575 nan 8.290 nan 0.000 0.562 443 E N 0.684 120.863 120.200 -0.035 0.000 2.110 443 E HA -0.046 4.332 4.350 0.047 0.000 0.193 443 E C 2.411 178.962 176.600 -0.081 0.000 0.988 443 E CA 1.328 57.705 56.400 -0.038 0.000 0.804 443 E CB -0.178 29.521 29.700 -0.001 0.000 0.745 443 E HN 0.634 nan 8.360 nan 0.000 0.458 444 E N -0.042 120.099 120.200 -0.098 0.000 2.072 444 E HA -0.135 4.243 4.350 0.047 0.000 0.190 444 E C 1.839 178.327 176.600 -0.187 0.000 0.982 444 E CA 0.710 57.039 56.400 -0.118 0.000 0.803 444 E CB -0.261 29.374 29.700 -0.108 0.000 0.755 444 E HN 0.262 nan 8.360 nan 0.000 0.453 445 F N 2.009 121.670 119.950 -0.480 0.000 2.091 445 F HA -0.283 4.269 4.527 0.041 0.000 0.299 445 F C 2.265 177.811 175.800 -0.423 0.000 1.103 445 F CA 1.730 59.350 58.000 -0.635 0.000 1.228 445 F CB -0.184 38.047 39.000 -1.281 0.000 0.984 445 F HN -0.063 nan 8.300 nan 0.000 0.477 446 V N -1.778 117.767 119.914 -0.616 0.000 2.515 446 V HA -0.239 3.909 4.120 0.047 0.000 0.250 446 V C 2.302 178.219 176.094 -0.295 0.000 1.058 446 V CA 1.547 63.532 62.300 -0.526 0.000 1.064 446 V CB -1.776 29.920 31.823 -0.211 0.000 0.675 446 V HN 0.582 nan 8.190 nan 0.000 0.461 447 C N -0.116 119.053 119.300 -0.219 0.000 2.462 447 C HA -0.009 4.479 4.460 0.047 0.000 0.278 447 C C 2.641 177.550 174.990 -0.135 0.000 1.253 447 C CA 1.147 60.088 59.018 -0.129 0.000 1.713 447 C CB -1.199 26.488 27.740 -0.089 0.000 2.049 447 C HN 0.579 nan 8.230 nan 0.000 0.477 448 L N 1.190 122.302 121.223 -0.185 0.000 1.997 448 L HA -0.217 4.151 4.340 0.047 0.000 0.216 448 L C 2.500 179.284 176.870 -0.143 0.000 1.074 448 L CA 1.922 56.677 54.840 -0.140 0.000 0.763 448 L CB -0.707 41.260 42.059 -0.153 0.000 0.890 448 L HN 0.328 nan 8.230 nan 0.000 0.434 449 K N -1.222 118.991 120.400 -0.311 0.000 2.152 449 K HA -0.154 4.194 4.320 0.047 0.000 0.206 449 K C 2.038 178.680 176.600 0.069 0.000 1.048 449 K CA 1.563 57.706 56.287 -0.240 0.000 0.933 449 K CB 0.012 32.150 32.500 -0.602 0.000 0.721 449 K HN 0.307 nan 8.250 nan 0.000 0.447 450 S N 0.766 116.510 115.700 0.074 0.000 2.414 450 S HA -0.005 4.493 4.470 0.047 0.000 0.227 450 S C 1.807 176.423 174.600 0.026 0.000 1.022 450 S CA 0.621 58.878 58.200 0.094 0.000 0.958 450 S CB -0.092 63.111 63.200 0.005 0.000 0.797 450 S HN 0.230 nan 8.310 nan 0.000 0.493 451 I N 2.052 122.622 120.570 -0.001 0.000 2.099 451 I HA -0.201 3.997 4.170 0.047 0.000 0.239 451 I C 2.218 178.338 176.117 0.004 0.000 1.066 451 I CA 1.485 62.780 61.300 -0.008 0.000 1.324 451 I CB -1.149 36.848 38.000 -0.006 0.000 1.037 451 I HN 0.254 nan 8.210 nan 0.000 0.401 452 I N 0.774 121.357 120.570 0.021 0.000 2.145 452 I HA -0.350 3.848 4.170 0.047 0.000 0.244 452 I C 2.735 178.882 176.117 0.051 0.000 1.075 452 I CA 1.554 62.874 61.300 0.032 0.000 1.332 452 I CB -0.462 37.559 38.000 0.035 0.000 1.033 452 I HN 0.240 nan 8.210 nan 0.000 0.410 453 L N 0.543 121.828 121.223 0.103 0.000 2.012 453 L HA -0.201 4.167 4.340 0.047 0.000 0.210 453 L C 2.257 179.169 176.870 0.070 0.000 1.073 453 L CA 1.917 56.825 54.840 0.112 0.000 0.748 453 L CB -0.353 41.764 42.059 0.096 0.000 0.891 453 L HN 0.137 nan 8.230 nan 0.000 0.431 454 L N -0.705 120.534 121.223 0.027 0.000 2.179 454 L HA -0.077 4.290 4.340 0.047 0.000 0.208 454 L C 2.240 179.037 176.870 -0.122 0.000 1.096 454 L CA 1.150 55.980 54.840 -0.017 0.000 0.779 454 L CB -0.550 41.484 42.059 -0.042 0.000 0.922 454 L HN 0.385 nan 8.230 nan 0.000 0.443 455 N N -0.515 118.117 118.700 -0.113 0.000 2.251 455 N HA -0.118 4.650 4.740 0.047 0.000 0.181 455 N C 1.868 177.261 175.510 -0.195 0.000 1.019 455 N CA 1.108 54.050 53.050 -0.182 0.000 0.862 455 N CB 0.104 38.533 38.487 -0.096 0.000 0.992 455 N HN -0.030 nan 8.380 nan 0.000 0.429 456 S N -1.420 114.220 115.700 -0.100 0.000 2.440 456 S HA -0.017 4.481 4.470 0.047 0.000 0.238 456 S C 1.372 175.907 174.600 -0.109 0.000 1.010 456 S CA 1.220 59.378 58.200 -0.071 0.000 0.972 456 S CB -0.295 62.894 63.200 -0.019 0.000 0.774 456 S HN 0.611 nan 8.310 nan 0.000 0.501 457 G N -0.534 108.161 108.800 -0.176 0.000 3.528 457 G HA2 0.212 4.200 3.960 0.047 0.000 0.266 457 G HA3 0.212 4.200 3.960 0.047 0.000 0.266 457 G C 0.855 175.528 174.900 -0.378 0.000 1.004 457 G CA -0.057 44.919 45.100 -0.205 0.000 0.853 457 G HN 0.308 nan 8.290 nan 0.000 0.501 458 V N -0.042 119.521 119.914 -0.586 0.000 2.427 458 V HA -0.080 4.068 4.120 0.047 0.000 0.248 458 V C 2.006 177.619 176.094 -0.802 0.000 1.051 458 V CA 1.583 63.292 62.300 -0.985 0.000 1.048 458 V CB -0.374 30.928 31.823 -0.869 0.000 0.666 458 V HN 0.574 nan 8.190 nan 0.000 0.456 459 Y N 0.073 120.244 120.300 -0.216 0.000 2.503 459 Y HA 0.013 4.591 4.550 0.048 0.000 0.278 459 Y C 2.253 178.149 175.900 -0.007 0.000 1.111 459 Y CA 0.638 58.700 58.100 -0.063 0.000 1.270 459 Y CB -0.005 38.451 38.460 -0.006 0.000 1.063 459 Y HN 0.405 nan 8.280 nan 0.000 0.548 460 T N -1.236 113.400 114.554 0.136 0.000 3.380 460 T HA 0.057 4.435 4.350 0.047 0.000 0.250 460 T C 0.187 175.015 174.700 0.212 0.000 1.082 460 T CA -0.153 62.071 62.100 0.207 0.000 0.968 460 T CB -1.009 68.008 68.868 0.248 0.000 1.027 460 T HN -0.150 nan 8.240 nan 0.000 0.575 474 H N 1.713 120.817 119.070 0.056 0.000 2.326 474 H HA 0.010 4.594 4.556 0.046 0.000 0.301 474 H C 2.022 177.348 175.328 -0.003 0.000 1.081 474 H CA 1.609 57.671 56.048 0.023 0.000 1.334 474 H CB -0.019 29.743 29.762 0.000 0.000 1.385 474 H HN 0.193 nan 8.280 nan 0.000 0.504 475 I N 0.512 120.996 120.570 -0.144 0.000 2.194 475 I HA -0.321 3.877 4.170 0.047 0.000 0.246 475 I C 2.229 178.176 176.117 -0.283 0.000 1.093 475 I CA 1.721 62.865 61.300 -0.260 0.000 1.355 475 I CB -0.598 37.257 38.000 -0.241 0.000 1.046 475 I HN 0.385 nan 8.210 nan 0.000 0.413 476 H N -0.095 118.942 119.070 -0.056 0.000 2.395 476 H HA -0.019 4.566 4.556 0.047 0.000 0.299 476 H C 2.462 177.756 175.328 -0.057 0.000 1.070 476 H CA 0.815 56.840 56.048 -0.038 0.000 1.356 476 H CB 0.028 29.799 29.762 0.015 0.000 1.401 476 H HN 0.146 nan 8.280 nan 0.000 0.524 477 R N 0.194 120.709 120.500 0.025 0.000 2.091 477 R HA -0.127 4.241 4.340 0.047 0.000 0.238 477 R C 2.137 178.386 176.300 -0.086 0.000 1.136 477 R CA 1.499 57.582 56.100 -0.027 0.000 0.959 477 R CB -0.206 30.073 30.300 -0.035 0.000 0.856 477 R HN 0.168 nan 8.270 nan 0.000 0.437 478 V N 1.062 120.861 119.914 -0.191 0.000 2.358 478 V HA -0.202 3.946 4.120 0.047 0.000 0.246 478 V C 2.246 178.285 176.094 -0.093 0.000 1.047 478 V CA 1.472 63.666 62.300 -0.176 0.000 1.035 478 V CB -0.400 31.265 31.823 -0.263 0.000 0.658 478 V HN 0.284 nan 8.190 nan 0.000 0.452 479 L N -0.030 121.150 121.223 -0.073 0.000 2.131 479 L HA -0.190 4.178 4.340 0.047 0.000 0.210 479 L C 2.312 179.180 176.870 -0.002 0.000 1.092 479 L CA 1.421 56.244 54.840 -0.028 0.000 0.759 479 L CB -0.612 41.447 42.059 0.000 0.000 0.903 479 L HN 0.341 nan 8.230 nan 0.000 0.435 480 D N -0.126 120.277 120.400 0.006 0.000 2.117 480 D HA -0.162 4.506 4.640 0.047 0.000 0.198 480 D C 2.204 178.501 176.300 -0.005 0.000 0.982 480 D CA 1.000 55.006 54.000 0.010 0.000 0.828 480 D CB -0.037 40.773 40.800 0.017 0.000 0.967 480 D HN 0.145 nan 8.370 nan 0.000 0.464 481 K N 0.304 120.691 120.400 -0.021 0.000 2.097 481 K HA -0.066 4.281 4.320 0.047 0.000 0.206 481 K C 2.269 178.855 176.600 -0.024 0.000 1.049 481 K CA 0.533 56.804 56.287 -0.027 0.000 0.933 481 K CB -0.182 32.296 32.500 -0.038 0.000 0.717 481 K HN 0.247 nan 8.250 nan 0.000 0.442 482 I N 0.601 121.156 120.570 -0.025 0.000 2.315 482 I HA -0.241 3.957 4.170 0.047 0.000 0.248 482 I C 2.155 178.267 176.117 -0.008 0.000 1.117 482 I CA 1.154 62.440 61.300 -0.023 0.000 1.404 482 I CB -0.375 37.607 38.000 -0.030 0.000 1.071 482 I HN 0.142 nan 8.210 nan 0.000 0.419 483 T N 0.214 114.768 114.554 0.001 0.000 2.708 483 T HA -0.164 4.214 4.350 0.047 0.000 0.266 483 T C 1.472 176.185 174.700 0.021 0.000 1.037 483 T CA 1.537 63.646 62.100 0.015 0.000 1.146 483 T CB -0.292 68.588 68.868 0.021 0.000 0.865 483 T HN 0.306 nan 8.240 nan 0.000 0.435 484 D N 1.106 121.514 120.400 0.014 0.000 2.104 484 D HA -0.091 4.577 4.640 0.047 0.000 0.194 484 D C 2.332 178.652 176.300 0.033 0.000 0.994 484 D CA 1.388 55.399 54.000 0.020 0.000 0.830 484 D CB -0.860 39.940 40.800 -0.000 0.000 0.959 484 D HN 0.332 nan 8.370 nan 0.000 0.452 485 T N 1.495 116.056 114.554 0.010 0.000 2.635 485 T HA -0.147 4.230 4.350 0.047 0.000 0.267 485 T C 2.223 176.972 174.700 0.082 0.000 1.040 485 T CA 0.654 62.770 62.100 0.027 0.000 1.156 485 T CB -0.493 68.373 68.868 -0.003 0.000 0.863 485 T HN 0.126 nan 8.240 nan 0.000 0.430 486 L N -0.198 121.050 121.223 0.041 0.000 1.990 486 L HA -0.142 4.226 4.340 0.047 0.000 0.213 486 L C 2.483 179.382 176.870 0.048 0.000 1.072 486 L CA 1.363 56.222 54.840 0.032 0.000 0.755 486 L CB -0.473 41.595 42.059 0.014 0.000 0.889 486 L HN 0.236 nan 8.230 nan 0.000 0.432 487 I N -0.846 119.759 120.570 0.059 0.000 2.226 487 I HA -0.336 3.861 4.170 0.047 0.000 0.245 487 I C 2.482 178.647 176.117 0.080 0.000 1.100 487 I CA 1.665 63.001 61.300 0.060 0.000 1.374 487 I CB -0.461 37.575 38.000 0.060 0.000 1.057 487 I HN 0.321 nan 8.210 nan 0.000 0.413 488 H N 0.321 119.391 119.070 -0.000 0.000 2.387 488 H HA -0.119 4.465 4.556 0.046 0.000 0.299 488 H C 2.052 177.378 175.328 -0.003 0.000 1.090 488 H CA 1.650 57.698 56.048 -0.001 0.000 1.332 488 H CB -0.165 29.597 29.762 -0.001 0.000 1.386 488 H HN 0.267 nan 8.280 nan 0.000 0.516 489 L N -0.322 120.890 121.223 -0.019 0.000 2.141 489 L HA -0.138 4.230 4.340 0.047 0.000 0.209 489 L C 2.612 179.423 176.870 -0.099 0.000 1.094 489 L CA 1.273 56.055 54.840 -0.097 0.000 0.763 489 L CB -0.302 41.760 42.059 0.005 0.000 0.908 489 L HN 0.417 nan 8.230 nan 0.000 0.437 490 M N -0.884 118.684 119.600 -0.054 0.000 2.156 490 M HA -0.118 4.389 4.480 0.047 0.000 0.264 490 M C 2.555 178.818 176.300 -0.062 0.000 1.067 490 M CA 1.629 56.901 55.300 -0.045 0.000 1.131 490 M CB -0.394 32.193 32.600 -0.022 0.000 1.368 490 M HN 0.302 nan 8.290 nan 0.000 0.416 491 A N 0.400 123.179 122.820 -0.069 0.000 1.883 491 A HA -0.181 4.167 4.320 0.047 0.000 0.217 491 A C 2.063 179.583 177.584 -0.106 0.000 1.186 491 A CA 1.697 53.691 52.037 -0.072 0.000 0.624 491 A CB -0.443 18.526 19.000 -0.051 0.000 0.822 491 A HN 0.220 nan 8.150 nan 0.000 0.444 492 K N 0.145 120.432 120.400 -0.188 0.000 2.097 492 K HA 0.047 4.395 4.320 0.047 0.000 0.206 492 K C 1.897 178.432 176.600 -0.109 0.000 1.049 492 K CA 1.279 57.453 56.287 -0.188 0.000 0.933 492 K CB -0.884 31.431 32.500 -0.308 0.000 0.717 492 K HN 0.443 nan 8.250 nan 0.000 0.442 493 A N -0.401 122.365 122.820 -0.090 0.000 2.239 493 A HA 0.232 4.579 4.320 0.047 0.000 0.209 493 A C 1.318 178.876 177.584 -0.043 0.000 1.171 493 A CA 1.140 53.144 52.037 -0.054 0.000 0.768 493 A CB -0.562 18.413 19.000 -0.042 0.000 0.790 493 A HN 0.368 nan 8.150 nan 0.000 0.478 494 G N -2.089 106.682 108.800 -0.049 0.000 2.141 494 G HA2 -0.166 3.822 3.960 0.047 0.000 0.242 494 G HA3 -0.166 3.822 3.960 0.047 0.000 0.242 494 G C -0.088 174.791 174.900 -0.035 0.000 0.982 494 G CA 0.101 45.178 45.100 -0.038 0.000 0.662 494 G HN 0.347 nan 8.290 nan 0.000 0.527 495 L N 2.128 123.328 121.223 -0.039 0.000 2.456 495 L HA 0.493 4.860 4.340 0.047 0.000 0.272 495 L C 1.739 178.583 176.870 -0.043 0.000 1.189 495 L CA 0.712 55.528 54.840 -0.040 0.000 0.846 495 L CB 0.664 42.698 42.059 -0.042 0.000 1.111 495 L HN 0.490 nan 8.230 nan 0.000 0.475 496 T N 0.550 115.075 114.554 -0.048 0.000 2.900 496 T HA 0.087 4.464 4.350 0.047 0.000 0.307 496 T C 1.276 175.933 174.700 -0.072 0.000 1.065 496 T CA -0.562 61.507 62.100 -0.051 0.000 1.105 496 T CB 0.439 69.278 68.868 -0.048 0.000 0.979 496 T HN 0.485 nan 8.240 nan 0.000 0.544 497 L N 1.269 122.459 121.223 -0.055 0.000 2.129 497 L HA -0.093 4.275 4.340 0.047 0.000 0.212 497 L C 2.741 179.510 176.870 -0.168 0.000 1.087 497 L CA 2.002 56.809 54.840 -0.054 0.000 0.757 497 L CB -1.102 40.955 42.059 -0.003 0.000 0.896 497 L HN 0.975 nan 8.230 nan 0.000 0.434 498 Q N -1.393 118.277 119.800 -0.216 0.000 2.096 498 Q HA -0.187 4.181 4.340 0.047 0.000 0.197 498 Q C 2.217 177.924 176.000 -0.487 0.000 0.964 498 Q CA 1.449 56.996 55.803 -0.427 0.000 0.838 498 Q CB -0.050 28.581 28.738 -0.179 0.000 0.906 498 Q HN 0.624 nan 8.270 nan 0.000 0.444 499 Q N -0.244 119.414 119.800 -0.238 0.000 2.124 499 Q HA -0.229 4.139 4.340 0.047 0.000 0.202 499 Q C 2.122 178.030 176.000 -0.154 0.000 0.977 499 Q CA 1.499 57.205 55.803 -0.161 0.000 0.850 499 Q CB -0.006 28.679 28.738 -0.088 0.000 0.901 499 Q HN 0.478 nan 8.270 nan 0.000 0.429 500 Q N -0.084 119.624 119.800 -0.153 0.000 2.002 500 Q HA -0.213 4.154 4.340 0.047 0.000 0.204 500 Q C 2.148 178.132 176.000 -0.026 0.000 0.988 500 Q CA 1.823 57.584 55.803 -0.070 0.000 0.843 500 Q CB -0.317 28.402 28.738 -0.032 0.000 0.908 500 Q HN 0.718 nan 8.270 nan 0.000 0.420 501 H N -0.616 118.461 119.070 0.012 0.000 2.495 501 H HA -0.018 4.565 4.556 0.046 0.000 0.287 501 H C 1.521 176.859 175.328 0.016 0.000 1.033 501 H CA 0.916 56.972 56.048 0.014 0.000 1.307 501 H CB 0.073 29.843 29.762 0.014 0.000 1.401 501 H HN 0.341 nan 8.280 nan 0.000 0.555 502 Q N 0.842 120.666 119.800 0.040 0.000 2.083 502 Q HA -0.049 4.319 4.340 0.047 0.000 0.198 502 Q C 2.530 178.562 176.000 0.053 0.000 0.969 502 Q CA 0.826 56.678 55.803 0.082 0.000 0.838 502 Q CB 0.085 28.828 28.738 0.010 0.000 0.900 502 Q HN 0.401 nan 8.270 nan 0.000 0.436 503 R N 0.805 121.317 120.500 0.020 0.000 2.070 503 R HA -0.180 4.188 4.340 0.047 0.000 0.233 503 R C 2.328 178.654 176.300 0.043 0.000 1.137 503 R CA 1.258 57.373 56.100 0.025 0.000 0.945 503 R CB -0.406 29.897 30.300 0.004 0.000 0.845 503 R HN 0.241 nan 8.270 nan 0.000 0.430 504 L N 0.821 122.074 121.223 0.050 0.000 1.997 504 L HA -0.217 4.151 4.340 0.047 0.000 0.216 504 L C 2.283 179.192 176.870 0.065 0.000 1.074 504 L CA 2.507 57.380 54.840 0.055 0.000 0.763 504 L CB -0.759 41.341 42.059 0.068 0.000 0.890 504 L HN 0.297 nan 8.230 nan 0.000 0.434 505 A N -0.428 122.441 122.820 0.081 0.000 1.865 505 A HA -0.277 4.071 4.320 0.047 0.000 0.217 505 A C 2.235 179.864 177.584 0.075 0.000 1.191 505 A CA 1.956 54.040 52.037 0.078 0.000 0.623 505 A CB -0.966 18.087 19.000 0.088 0.000 0.826 505 A HN 0.782 nan 8.150 nan 0.000 0.444 506 Q N -0.042 119.801 119.800 0.072 0.000 2.291 506 Q HA -0.068 4.300 4.340 0.047 0.000 0.205 506 Q C 1.861 177.916 176.000 0.093 0.000 0.970 506 Q CA 1.521 57.368 55.803 0.074 0.000 0.876 506 Q CB -0.427 28.347 28.738 0.060 0.000 0.935 506 Q HN 0.651 nan 8.270 nan 0.000 0.455 507 L N 0.400 121.676 121.223 0.089 0.000 2.072 507 L HA -0.095 4.272 4.340 0.047 0.000 0.205 507 L C 2.543 179.480 176.870 0.111 0.000 1.079 507 L CA 0.723 55.628 54.840 0.107 0.000 0.752 507 L CB -0.378 41.714 42.059 0.056 0.000 0.906 507 L HN 0.168 nan 8.230 nan 0.000 0.436 508 L N -0.534 120.741 121.223 0.086 0.000 2.201 508 L HA -0.196 4.172 4.340 0.047 0.000 0.212 508 L C 2.468 179.399 176.870 0.103 0.000 1.105 508 L CA 0.915 55.805 54.840 0.084 0.000 0.775 508 L CB -0.456 41.643 42.059 0.067 0.000 0.913 508 L HN 0.290 nan 8.230 nan 0.000 0.440 509 L N -0.269 121.019 121.223 0.108 0.000 2.056 509 L HA -0.208 4.160 4.340 0.047 0.000 0.207 509 L C 2.511 179.498 176.870 0.194 0.000 1.078 509 L CA 1.251 56.170 54.840 0.132 0.000 0.749 509 L CB -0.321 41.806 42.059 0.113 0.000 0.901 509 L HN 0.200 nan 8.230 nan 0.000 0.433 510 I N -0.149 120.521 120.570 0.167 0.000 2.248 510 I HA -0.350 3.848 4.170 0.047 0.000 0.248 510 I C 2.395 178.633 176.117 0.202 0.000 1.107 510 I CA 1.234 62.639 61.300 0.174 0.000 1.373 510 I CB -0.229 37.887 38.000 0.194 0.000 1.055 510 I HN 0.248 nan 8.210 nan 0.000 0.418 511 L N -0.354 120.970 121.223 0.167 0.000 2.129 511 L HA -0.270 4.098 4.340 0.047 0.000 0.212 511 L C 2.554 179.489 176.870 0.109 0.000 1.087 511 L CA 1.316 56.231 54.840 0.126 0.000 0.757 511 L CB -0.698 41.417 42.059 0.093 0.000 0.896 511 L HN 0.236 nan 8.230 nan 0.000 0.434 512 S N -1.561 114.209 115.700 0.117 0.000 2.406 512 S HA -0.146 4.352 4.470 0.047 0.000 0.228 512 S C 1.735 176.335 174.600 0.000 0.000 1.020 512 S CA 0.814 59.040 58.200 0.042 0.000 0.965 512 S CB -0.196 63.003 63.200 -0.001 0.000 0.798 512 S HN 0.506 nan 8.310 nan 0.000 0.488 513 H N 0.981 120.073 119.070 0.037 0.000 2.395 513 H HA 0.116 4.699 4.556 0.045 0.000 0.299 513 H C 1.977 177.337 175.328 0.053 0.000 1.070 513 H CA 1.091 57.165 56.048 0.044 0.000 1.356 513 H CB -0.108 29.657 29.762 0.005 0.000 1.401 513 H HN 0.237 nan 8.280 nan 0.000 0.524 514 I N 0.560 121.215 120.570 0.141 0.000 2.142 514 I HA -0.234 3.964 4.170 0.047 0.000 0.240 514 I C 2.485 178.621 176.117 0.032 0.000 1.078 514 I CA 1.204 62.540 61.300 0.061 0.000 1.343 514 I CB -0.830 37.204 38.000 0.057 0.000 1.046 514 I HN 0.168 nan 8.210 nan 0.000 0.405 515 R N 0.501 121.027 120.500 0.042 0.000 2.096 515 R HA -0.261 4.107 4.340 0.047 0.000 0.240 515 R C 2.526 178.842 176.300 0.026 0.000 1.139 515 R CA 2.032 58.144 56.100 0.020 0.000 0.952 515 R CB -0.819 29.500 30.300 0.033 0.000 0.854 515 R HN 0.428 nan 8.270 nan 0.000 0.436 516 H N -0.312 118.729 119.070 -0.049 0.000 2.290 516 H HA -0.097 4.488 4.556 0.049 0.000 0.298 516 H C 1.928 177.234 175.328 -0.038 0.000 1.087 516 H CA 2.628 58.643 56.048 -0.055 0.000 1.291 516 H CB -0.227 29.482 29.762 -0.089 0.000 1.369 516 H HN 0.199 nan 8.280 nan 0.000 0.492 517 M N -0.703 118.876 119.600 -0.036 0.000 2.149 517 M HA -0.221 4.287 4.480 0.047 0.000 0.261 517 M C 2.631 178.852 176.300 -0.131 0.000 1.064 517 M CA 1.910 57.157 55.300 -0.088 0.000 1.102 517 M CB -0.238 32.347 32.600 -0.025 0.000 1.369 517 M HN 0.429 nan 8.290 nan 0.000 0.408 518 S N 0.535 116.155 115.700 -0.134 0.000 2.368 518 S HA -0.134 4.364 4.470 0.047 0.000 0.224 518 S C 1.585 176.055 174.600 -0.216 0.000 1.029 518 S CA 1.448 59.526 58.200 -0.203 0.000 0.988 518 S CB -0.309 62.760 63.200 -0.219 0.000 0.838 518 S HN 0.443 nan 8.310 nan 0.000 0.462 519 N N 1.981 120.579 118.700 -0.171 0.000 2.104 519 N HA -0.053 4.715 4.740 0.047 0.000 0.190 519 N C 1.717 177.118 175.510 -0.181 0.000 1.024 519 N CA 1.261 54.220 53.050 -0.151 0.000 0.853 519 N CB -0.354 38.068 38.487 -0.109 0.000 1.008 519 N HN 0.463 nan 8.380 nan 0.000 0.424 520 K N 0.345 120.606 120.400 -0.231 0.000 2.057 520 K HA -0.020 4.328 4.320 0.047 0.000 0.207 520 K C 2.090 178.663 176.600 -0.045 0.000 1.049 520 K CA 1.146 57.329 56.287 -0.172 0.000 0.931 520 K CB -0.835 31.578 32.500 -0.145 0.000 0.714 520 K HN 0.269 nan 8.250 nan 0.000 0.440 521 G N 1.354 110.130 108.800 -0.041 0.000 2.404 521 G HA2 -0.272 3.716 3.960 0.047 0.000 0.215 521 G HA3 -0.272 3.716 3.960 0.047 0.000 0.215 521 G C 1.624 176.508 174.900 -0.027 0.000 1.174 521 G CA 0.918 46.020 45.100 0.004 0.000 0.780 521 G HN 0.166 nan 8.290 nan 0.000 0.537 522 M N 0.259 119.781 119.600 -0.130 0.000 2.144 522 M HA -0.062 4.446 4.480 0.047 0.000 0.260 522 M C 2.155 178.455 176.300 -0.001 0.000 1.067 522 M CA 1.613 56.847 55.300 -0.110 0.000 1.095 522 M CB -0.145 32.313 32.600 -0.237 0.000 1.365 522 M HN 0.261 nan 8.290 nan 0.000 0.406 523 E N -1.341 118.822 120.200 -0.062 0.000 2.122 523 E HA -0.087 4.291 4.350 0.047 0.000 0.190 523 E C 1.798 178.372 176.600 -0.043 0.000 0.977 523 E CA 1.505 57.857 56.400 -0.080 0.000 0.820 523 E CB -0.226 29.355 29.700 -0.198 0.000 0.770 523 E HN 0.707 nan 8.360 nan 0.000 0.462 524 H N -1.021 118.076 119.070 0.045 0.000 2.428 524 H HA -0.013 4.569 4.556 0.044 0.000 0.296 524 H C 1.620 176.987 175.328 0.066 0.000 1.062 524 H CA 0.837 56.914 56.048 0.049 0.000 1.350 524 H CB 0.193 29.970 29.762 0.024 0.000 1.403 524 H HN 0.071 nan 8.280 nan 0.000 0.533 525 L N -0.295 121.041 121.223 0.188 0.000 2.012 525 L HA -0.228 4.140 4.340 0.047 0.000 0.210 525 L C 1.946 178.910 176.870 0.157 0.000 1.073 525 L CA 1.660 56.593 54.840 0.156 0.000 0.748 525 L CB -0.723 41.438 42.059 0.171 0.000 0.891 525 L HN 0.314 nan 8.230 nan 0.000 0.431 526 Y N -1.461 118.871 120.300 0.054 0.000 2.293 526 Y HA -0.231 4.346 4.550 0.044 0.000 0.291 526 Y C 2.872 178.794 175.900 0.037 0.000 1.137 526 Y CA 1.726 59.853 58.100 0.045 0.000 1.202 526 Y CB 0.010 38.491 38.460 0.035 0.000 0.990 526 Y HN 0.204 nan 8.280 nan 0.000 0.537 527 S N -0.607 115.187 115.700 0.156 0.000 2.428 527 S HA -0.178 4.320 4.470 0.047 0.000 0.230 527 S C 1.917 176.531 174.600 0.023 0.000 1.014 527 S CA 1.211 59.463 58.200 0.085 0.000 0.957 527 S CB -0.246 63.024 63.200 0.117 0.000 0.784 527 S HN 0.510 nan 8.310 nan 0.000 0.499 528 M N 1.676 121.295 119.600 0.032 0.000 2.099 528 M HA 0.013 4.521 4.480 0.047 0.000 0.262 528 M C 2.150 178.424 176.300 -0.043 0.000 1.067 528 M CA 1.351 56.654 55.300 0.005 0.000 1.124 528 M CB -0.350 32.264 32.600 0.023 0.000 1.353 528 M HN 0.102 nan 8.290 nan 0.000 0.410 529 K N -0.172 120.177 120.400 -0.086 0.000 2.063 529 K HA -0.163 4.185 4.320 0.047 0.000 0.208 529 K C 1.831 178.337 176.600 -0.157 0.000 1.048 529 K CA 1.959 58.163 56.287 -0.138 0.000 0.928 529 K CB -0.817 31.552 32.500 -0.218 0.000 0.713 529 K HN 0.437 nan 8.250 nan 0.000 0.442 530 C N 1.075 120.260 119.300 -0.191 0.000 2.457 530 C HA 0.066 4.554 4.460 0.047 0.000 0.278 530 C C 2.371 177.321 174.990 -0.066 0.000 1.309 530 C CA 0.573 59.508 59.018 -0.139 0.000 1.735 530 C CB -0.475 27.193 27.740 -0.119 0.000 1.992 530 C HN 0.476 nan 8.230 nan 0.000 0.493 531 K N 0.595 120.968 120.400 -0.044 0.000 2.525 531 K HA 0.050 4.397 4.320 0.047 0.000 0.192 531 K C 0.122 176.704 176.600 -0.029 0.000 1.029 531 K CA 0.216 56.489 56.287 -0.024 0.000 1.029 531 K CB -0.263 32.232 32.500 -0.008 0.000 0.814 531 K HN 0.518 nan 8.250 nan 0.000 0.503 532 N N 0.381 119.056 118.700 -0.042 0.000 2.780 532 N HA -0.161 4.607 4.740 0.047 0.000 0.247 532 N C 0.323 175.813 175.510 -0.034 0.000 1.076 532 N CA -0.076 52.951 53.050 -0.039 0.000 0.688 532 N CB -0.913 37.554 38.487 -0.032 0.000 0.957 532 N HN -0.042 nan 8.380 nan 0.000 0.551 533 V N -0.625 119.269 119.914 -0.035 0.000 2.535 533 V HA 0.077 4.224 4.120 0.047 0.000 0.246 533 V C 0.896 176.965 176.094 -0.040 0.000 1.045 533 V CA 1.345 63.624 62.300 -0.035 0.000 1.058 533 V CB 0.803 32.606 31.823 -0.033 0.000 0.689 533 V HN 0.316 nan 8.190 nan 0.000 0.461 534 V N -0.167 119.723 119.914 -0.040 0.000 3.147 534 V HA 0.523 4.671 4.120 0.047 0.000 0.306 534 V C -2.680 173.393 176.094 -0.035 0.000 1.209 534 V CA -1.673 60.603 62.300 -0.040 0.000 1.023 534 V CB 2.688 34.482 31.823 -0.048 0.000 1.059 534 V HN 0.279 nan 8.190 nan 0.000 0.435 535 P HA 0.411 nan 4.420 nan 0.000 0.285 535 P C -1.241 176.044 177.300 -0.025 0.000 1.259 535 P CA -0.396 62.687 63.100 -0.028 0.000 0.794 535 P CB 0.892 32.578 31.700 -0.023 0.000 0.940 536 L N 2.129 123.338 121.223 -0.025 0.000 2.375 536 L HA 0.297 4.665 4.340 0.047 0.000 0.271 536 L C 1.182 178.036 176.870 -0.025 0.000 1.107 536 L CA -0.123 54.705 54.840 -0.021 0.000 0.806 536 L CB 0.788 42.836 42.059 -0.019 0.000 1.146 536 L HN 0.572 nan 8.230 nan 0.000 0.447 537 S N 1.030 116.712 115.700 -0.030 0.000 2.614 537 S HA 0.130 4.628 4.470 0.047 0.000 0.265 537 S C 0.814 175.388 174.600 -0.043 0.000 1.303 537 S CA -0.492 57.688 58.200 -0.034 0.000 1.000 537 S CB 0.591 63.770 63.200 -0.034 0.000 0.935 537 S HN 0.622 nan 8.310 nan 0.000 0.551 538 D N 0.447 120.825 120.400 -0.037 0.000 2.149 538 D HA -0.115 4.553 4.640 0.047 0.000 0.198 538 D C 1.793 178.061 176.300 -0.054 0.000 0.990 538 D CA 1.045 55.023 54.000 -0.036 0.000 0.839 538 D CB -0.097 40.688 40.800 -0.025 0.000 0.948 538 D HN 0.516 nan 8.370 nan 0.000 0.460 539 L N 0.445 121.625 121.223 -0.072 0.000 2.017 539 L HA -0.208 4.160 4.340 0.047 0.000 0.208 539 L C 2.336 179.099 176.870 -0.179 0.000 1.073 539 L CA 0.826 55.600 54.840 -0.110 0.000 0.745 539 L CB -0.079 41.914 42.059 -0.109 0.000 0.894 539 L HN 0.041 nan 8.230 nan 0.000 0.432 540 L N -0.398 120.717 121.223 -0.181 0.000 2.056 540 L HA -0.219 4.149 4.340 0.047 0.000 0.207 540 L C 2.416 179.209 176.870 -0.129 0.000 1.078 540 L CA 1.612 56.312 54.840 -0.233 0.000 0.749 540 L CB -0.886 41.087 42.059 -0.143 0.000 0.901 540 L HN 0.203 nan 8.230 nan 0.000 0.433 541 L N -0.995 120.190 121.223 -0.063 0.000 2.043 541 L HA -0.276 4.092 4.340 0.047 0.000 0.212 541 L C 2.451 179.321 176.870 0.001 0.000 1.075 541 L CA 1.421 56.253 54.840 -0.013 0.000 0.752 541 L CB -0.569 41.485 42.059 -0.009 0.000 0.891 541 L HN 0.324 nan 8.230 nan 0.000 0.432 542 E N -0.601 119.579 120.200 -0.034 0.000 2.110 542 E HA -0.221 4.157 4.350 0.047 0.000 0.193 542 E C 2.342 178.934 176.600 -0.014 0.000 0.988 542 E CA 1.187 57.578 56.400 -0.016 0.000 0.804 542 E CB 0.018 29.698 29.700 -0.033 0.000 0.745 542 E HN 0.366 nan 8.360 nan 0.000 0.458 543 M N 0.139 119.663 119.600 -0.126 0.000 2.077 543 M HA -0.125 4.383 4.480 0.047 0.000 0.261 543 M C 2.448 178.843 176.300 0.159 0.000 1.070 543 M CA 1.222 56.411 55.300 -0.185 0.000 1.125 543 M CB -0.882 31.163 32.600 -0.924 0.000 1.339 543 M HN 0.226 nan 8.290 nan 0.000 0.409 544 L N 0.572 121.890 121.223 0.159 0.000 2.017 544 L HA -0.264 4.104 4.340 0.047 0.000 0.208 544 L C 2.443 179.503 176.870 0.317 0.000 1.073 544 L CA 1.974 57.009 54.840 0.326 0.000 0.745 544 L CB -0.715 41.525 42.059 0.300 0.000 0.894 544 L HN 0.459 nan 8.230 nan 0.000 0.432 545 D N 0.228 120.768 120.400 0.233 0.000 2.157 545 D HA -0.306 4.362 4.640 0.047 0.000 0.191 545 D C 1.840 178.245 176.300 0.175 0.000 1.004 545 D CA 1.830 55.950 54.000 0.201 0.000 0.854 545 D CB 0.169 41.050 40.800 0.134 0.000 0.936 545 D HN 0.384 nan 8.370 nan 0.000 0.446 546 A N 0.272 123.203 122.820 0.184 0.000 1.997 546 A HA -0.190 4.158 4.320 0.047 0.000 0.221 546 A C 1.109 178.747 177.584 0.091 0.000 1.172 546 A CA 1.539 53.667 52.037 0.153 0.000 0.645 546 A CB -0.743 18.370 19.000 0.189 0.000 0.813 546 A HN 0.500 nan 8.150 nan 0.000 0.454 547 H N 0.000 119.132 119.070 0.103 0.000 2.539 547 H HA 0.000 4.586 4.556 0.050 0.000 0.296 547 H CA 0.000 56.072 56.048 0.040 0.000 1.023 547 H CB 0.000 29.798 29.762 0.060 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496