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 2f2l_1_X DATA FIRST_RESID 334 DATA SEQUENCE MVILKVAEWG GRPAKRMLDA QQLPINRVVI SHTAAEGcES REVcSARVNV DATA SEQUENCE VQSFHMDSWG WDHIGYNFLV GGDGRVYEGR GWDYVGAHTK GYNRGSIGIS DATA SEQUENCE FIGTFTTRKP NERQLEACQL LLQEGVRLKK LTTNYRLYGH RQLSATESPG DATA SEQUENCE EELYKIIKKW PHWSHE 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 334 M HA 0.000 nan 4.480 nan 0.000 0.227 334 M C 0.000 176.282 176.300 -0.031 0.000 1.140 334 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 334 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 335 V N 5.939 125.825 119.914 -0.046 0.000 2.370 335 V HA 0.520 4.641 4.120 0.000 0.000 0.279 335 V C -0.187 175.860 176.094 -0.079 0.000 1.029 335 V CA -0.338 61.929 62.300 -0.055 0.000 0.870 335 V CB 1.397 33.178 31.823 -0.069 0.000 0.984 335 V HN 0.686 nan 8.190 nan 0.000 0.451 336 I N 6.101 126.645 120.570 -0.043 0.000 2.354 336 I HA 0.383 4.553 4.170 0.000 0.000 0.286 336 I C -0.448 175.667 176.117 -0.003 0.000 1.007 336 I CA -0.403 60.883 61.300 -0.022 0.000 1.167 336 I CB 1.502 39.535 38.000 0.055 0.000 1.320 336 I HN 0.366 nan 8.210 nan 0.000 0.458 337 L N 7.089 128.278 121.223 -0.056 0.000 2.278 337 L HA 0.325 4.665 4.340 0.000 0.000 0.287 337 L C 0.502 177.492 176.870 0.200 0.000 1.072 337 L CA -0.512 54.349 54.840 0.035 0.000 0.819 337 L CB 0.534 42.570 42.059 -0.039 0.000 1.176 337 L HN 0.545 nan 8.230 nan 0.000 0.435 338 K N 1.756 122.224 120.400 0.114 0.000 2.336 338 K HA 0.049 4.369 4.320 0.000 0.000 0.262 338 K C 1.161 177.674 176.600 -0.144 0.000 0.992 338 K CA -0.524 55.799 56.287 0.060 0.000 0.927 338 K CB 1.027 33.535 32.500 0.013 0.000 0.956 338 K HN 0.326 nan 8.250 nan 0.000 0.495 339 V N 1.767 121.523 119.914 -0.263 0.000 2.278 339 V HA -0.349 3.771 4.120 0.000 0.000 0.251 339 V C 2.184 177.723 176.094 -0.924 0.000 1.062 339 V CA 2.492 64.276 62.300 -0.860 0.000 1.038 339 V CB -0.854 30.740 31.823 -0.383 0.000 0.646 339 V HN 0.984 nan 8.190 nan 0.000 0.447 340 A N -0.717 121.852 122.820 -0.419 0.000 1.972 340 A HA -0.241 4.080 4.320 0.000 0.000 0.219 340 A C 2.155 179.619 177.584 -0.200 0.000 1.169 340 A CA 1.871 53.745 52.037 -0.273 0.000 0.635 340 A CB -0.466 18.448 19.000 -0.144 0.000 0.810 340 A HN 0.659 nan 8.150 nan 0.000 0.446 341 E N -0.624 119.484 120.200 -0.153 0.000 2.208 341 E HA -0.124 4.227 4.350 0.000 0.000 0.193 341 E C 1.548 178.215 176.600 0.111 0.000 0.988 341 E CA 1.046 57.440 56.400 -0.010 0.000 0.828 341 E CB -0.179 29.541 29.700 0.032 0.000 0.763 341 E HN 1.035 nan 8.360 nan 0.000 0.478 342 W N -0.571 120.794 121.300 0.109 0.000 3.316 342 W HA 0.415 5.074 4.660 -0.001 0.000 0.327 342 W C 0.495 177.079 176.519 0.109 0.000 1.232 342 W CA 0.264 57.703 57.345 0.157 0.000 1.805 342 W CB -0.119 29.519 29.460 0.297 0.000 1.090 342 W HN 0.103 nan 8.180 nan 0.000 0.654 343 G N 1.340 110.144 108.800 0.006 0.000 2.137 343 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 343 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 343 G C 0.420 175.272 174.900 -0.080 0.000 1.002 343 G CA -0.142 44.958 45.100 -0.000 0.000 0.702 343 G HN 0.684 nan 8.290 nan 0.000 0.515 344 G N -0.908 107.595 108.800 -0.494 0.000 2.528 344 G HA2 0.623 4.583 3.960 0.000 0.000 0.289 344 G HA3 0.623 4.583 3.960 0.000 0.000 0.289 344 G C 0.257 174.991 174.900 -0.276 0.000 1.192 344 G CA -0.792 44.014 45.100 -0.489 0.000 0.921 344 G HN 0.488 nan 8.290 nan 0.000 0.512 345 R N 0.524 120.962 120.500 -0.104 0.000 2.528 345 R HA 0.333 4.674 4.340 0.000 0.000 0.271 345 R C -2.061 174.139 176.300 -0.168 0.000 1.056 345 R CA -1.234 54.808 56.100 -0.097 0.000 1.117 345 R CB 1.057 31.335 30.300 -0.037 0.000 1.085 345 R HN 0.386 nan 8.270 nan 0.000 0.530 346 P HA 0.105 nan 4.420 nan 0.000 0.276 346 P C -0.859 176.152 177.300 -0.483 0.000 1.261 346 P CA -0.421 62.492 63.100 -0.312 0.000 0.800 346 P CB 0.518 32.104 31.700 -0.191 0.000 1.066 347 A N 1.298 123.731 122.820 -0.646 0.000 2.466 347 A HA 0.023 4.343 4.320 0.000 0.000 0.238 347 A C 1.409 178.860 177.584 -0.221 0.000 1.074 347 A CA 0.148 51.887 52.037 -0.496 0.000 0.774 347 A CB -0.303 18.504 19.000 -0.320 0.000 1.015 347 A HN 0.511 nan 8.150 nan 0.000 0.498 348 K N 0.241 120.568 120.400 -0.121 0.000 2.155 348 K HA -0.060 4.261 4.320 0.000 0.000 0.203 348 K C 0.910 177.477 176.600 -0.055 0.000 1.052 348 K CA 1.516 57.766 56.287 -0.062 0.000 0.948 348 K CB -0.037 32.455 32.500 -0.013 0.000 0.728 348 K HN 0.828 nan 8.250 nan 0.000 0.448 349 R N -0.789 119.676 120.500 -0.058 0.000 2.781 349 R HA 0.284 4.624 4.340 0.000 0.000 0.268 349 R C -1.047 175.212 176.300 -0.069 0.000 1.047 349 R CA -0.905 55.166 56.100 -0.049 0.000 0.925 349 R CB 0.569 30.855 30.300 -0.024 0.000 1.246 349 R HN -0.123 nan 8.270 nan 0.000 0.456 350 M N 2.184 121.751 119.600 -0.055 0.000 2.238 350 M HA 0.196 4.677 4.480 0.000 0.000 0.350 350 M C -0.900 175.366 176.300 -0.056 0.000 1.321 350 M CA 0.010 55.270 55.300 -0.066 0.000 1.097 350 M CB 0.403 32.991 32.600 -0.020 0.000 1.713 350 M HN 0.452 nan 8.290 nan 0.000 0.455 351 L N 3.528 124.678 121.223 -0.122 0.000 2.399 351 L HA 0.329 4.669 4.340 0.000 0.000 0.265 351 L C -0.052 176.897 176.870 0.132 0.000 1.089 351 L CA -1.067 53.748 54.840 -0.041 0.000 0.802 351 L CB 0.784 42.765 42.059 -0.131 0.000 1.180 351 L HN 0.590 nan 8.230 nan 0.000 0.454 352 D N 1.302 121.789 120.400 0.144 0.000 2.424 352 D HA 0.302 4.943 4.640 0.000 0.000 0.244 352 D C 0.050 176.506 176.300 0.261 0.000 1.134 352 D CA 0.128 54.222 54.000 0.157 0.000 0.881 352 D CB 1.420 42.263 40.800 0.071 0.000 1.191 352 D HN 0.563 nan 8.370 nan 0.000 0.445 353 A N 3.030 125.951 122.820 0.169 0.000 2.316 353 A HA 0.268 4.588 4.320 0.000 0.000 0.284 353 A C 0.283 177.863 177.584 -0.007 0.000 1.115 353 A CA -0.622 51.422 52.037 0.011 0.000 0.812 353 A CB 0.597 19.572 19.000 -0.042 0.000 1.064 353 A HN 0.435 nan 8.150 nan 0.000 0.489 354 Q N 0.559 120.329 119.800 -0.050 0.000 2.227 354 Q HA 0.226 4.567 4.340 0.000 0.000 0.245 354 Q C -0.421 175.574 176.000 -0.009 0.000 0.926 354 Q CA -0.380 55.422 55.803 -0.002 0.000 0.895 354 Q CB 1.346 30.100 28.738 0.027 0.000 1.230 354 Q HN 0.800 nan 8.270 nan 0.000 0.450 355 Q N 1.992 121.798 119.800 0.010 0.000 2.293 355 Q HA 0.281 4.621 4.340 0.000 0.000 0.263 355 Q C -1.182 174.828 176.000 0.017 0.000 1.002 355 Q CA 0.008 55.816 55.803 0.009 0.000 0.910 355 Q CB 0.377 29.123 28.738 0.014 0.000 1.185 355 Q HN 0.455 nan 8.270 nan 0.000 0.401 356 L N 5.953 127.179 121.223 0.004 0.000 2.344 356 L HA 0.619 4.959 4.340 0.000 0.000 0.272 356 L C -1.774 175.095 176.870 -0.001 0.000 1.035 356 L CA -2.275 52.567 54.840 0.003 0.000 0.807 356 L CB 1.043 43.093 42.059 -0.016 0.000 1.237 356 L HN 0.710 nan 8.230 nan 0.000 0.442 357 P HA 0.347 nan 4.420 nan 0.000 0.276 357 P C -0.871 176.449 177.300 0.034 0.000 1.244 357 P CA -0.295 62.804 63.100 -0.002 0.000 0.801 357 P CB 1.180 32.874 31.700 -0.010 0.000 1.006 358 I N 2.353 122.953 120.570 0.049 0.000 2.385 358 I HA 0.194 4.364 4.170 0.000 0.000 0.294 358 I C 1.342 177.528 176.117 0.115 0.000 0.988 358 I CA -0.365 60.992 61.300 0.095 0.000 1.265 358 I CB 1.001 39.083 38.000 0.136 0.000 1.388 358 I HN 0.418 nan 8.210 nan 0.000 0.480 359 N N 7.057 125.846 118.700 0.148 0.000 2.338 359 N HA 0.125 4.865 4.740 0.000 0.000 0.251 359 N C -0.263 175.400 175.510 0.256 0.000 1.199 359 N CA -0.391 52.780 53.050 0.201 0.000 0.879 359 N CB 0.667 39.251 38.487 0.162 0.000 1.159 359 N HN 0.592 nan 8.380 nan 0.000 0.514 360 R N 0.532 121.185 120.500 0.255 0.000 2.575 360 R HA 0.527 4.868 4.340 0.000 0.000 0.293 360 R C -1.811 174.659 176.300 0.284 0.000 0.983 360 R CA -0.490 55.804 56.100 0.325 0.000 0.887 360 R CB 1.922 32.420 30.300 0.330 0.000 1.184 360 R HN -0.091 nan 8.270 nan 0.000 0.445 361 V N 4.579 124.679 119.914 0.309 0.000 2.604 361 V HA 0.479 4.600 4.120 0.000 0.000 0.305 361 V C -0.702 175.570 176.094 0.298 0.000 1.043 361 V CA -0.757 61.685 62.300 0.236 0.000 0.888 361 V CB 2.126 34.040 31.823 0.151 0.000 0.995 361 V HN 0.513 nan 8.190 nan 0.000 0.429 362 V N 5.617 125.661 119.914 0.218 0.000 2.407 362 V HA 0.474 4.594 4.120 0.000 0.000 0.291 362 V C -0.419 175.757 176.094 0.137 0.000 1.018 362 V CA -0.551 61.879 62.300 0.216 0.000 0.842 362 V CB 1.687 33.630 31.823 0.200 0.000 0.996 362 V HN 0.579 nan 8.190 nan 0.000 0.426 363 I N 4.825 125.504 120.570 0.183 0.000 2.342 363 I HA 0.492 4.663 4.170 0.000 0.000 0.291 363 I C 0.694 176.895 176.117 0.140 0.000 1.010 363 I CA 0.463 61.850 61.300 0.147 0.000 1.308 363 I CB 1.391 39.446 38.000 0.092 0.000 1.400 363 I HN 0.804 nan 8.210 nan 0.000 0.488 364 S N 5.931 121.710 115.700 0.133 0.000 2.751 364 S HA 0.733 5.204 4.470 0.000 0.000 0.310 364 S C -0.540 174.210 174.600 0.250 0.000 1.128 364 S CA -0.782 57.544 58.200 0.210 0.000 0.931 364 S CB 2.312 65.659 63.200 0.244 0.000 1.177 364 S HN 0.757 nan 8.310 nan 0.000 0.530 365 H N -2.610 116.593 119.070 0.221 0.000 2.797 365 H HA 0.615 5.172 4.556 0.001 0.000 0.362 365 H C 0.749 176.197 175.328 0.201 0.000 1.183 365 H CA -0.532 55.666 56.048 0.251 0.000 1.197 365 H CB 1.396 31.384 29.762 0.377 0.000 1.835 365 H HN 0.675 nan 8.280 nan 0.000 0.567 366 T N -2.377 112.271 114.554 0.157 0.000 3.067 366 T HA 0.166 4.516 4.350 0.000 0.000 0.261 366 T C 1.458 176.090 174.700 -0.114 0.000 1.110 366 T CA 0.280 62.427 62.100 0.078 0.000 1.113 366 T CB -0.412 68.468 68.868 0.019 0.000 0.917 366 T HN 1.143 nan 8.240 nan 0.000 0.499 367 A N 0.260 122.780 122.820 -0.499 0.000 2.832 367 A HA 0.148 4.468 4.320 0.000 0.000 0.280 367 A C 0.783 178.181 177.584 -0.311 0.000 1.464 367 A CA 1.016 52.714 52.037 -0.564 0.000 0.804 367 A CB -2.186 16.605 19.000 -0.349 0.000 1.020 367 A HN 1.623 nan 8.150 nan 0.000 0.563 368 A N -1.030 121.626 122.820 -0.273 0.000 2.726 368 A HA 0.798 5.119 4.320 0.000 0.000 0.248 368 A C 0.093 177.551 177.584 -0.211 0.000 1.249 368 A CA 0.281 52.187 52.037 -0.218 0.000 0.846 368 A CB 0.297 19.178 19.000 -0.198 0.000 1.391 368 A HN 0.867 nan 8.150 nan 0.000 0.497 369 E N -0.430 119.671 120.200 -0.166 0.000 2.366 369 E HA 0.426 4.776 4.350 0.000 0.000 0.266 369 E C 0.623 177.145 176.600 -0.131 0.000 1.051 369 E CA 0.160 56.473 56.400 -0.146 0.000 0.884 369 E CB 0.844 30.478 29.700 -0.109 0.000 1.006 369 E HN 0.763 nan 8.360 nan 0.000 0.417 370 G N 1.460 110.192 108.800 -0.113 0.000 2.508 370 G HA2 0.409 4.369 3.960 0.000 0.000 0.278 370 G HA3 0.409 4.369 3.960 0.000 0.000 0.278 370 G C -0.662 174.218 174.900 -0.034 0.000 1.389 370 G CA 0.099 45.173 45.100 -0.043 0.000 1.050 370 G HN 0.852 nan 8.290 nan 0.000 0.522 371 c N -3.163 115.436 118.600 -0.000 0.000 3.302 371 c HA 0.744 5.314 4.570 0.000 0.000 0.347 371 c C -0.331 173.770 174.090 0.019 0.000 1.218 371 c CA -0.864 55.457 56.329 -0.013 0.000 1.234 371 c CB 1.759 44.232 42.510 -0.062 0.000 1.551 371 c HN 0.621 nan 8.230 nan 0.000 0.501 372 E N 0.865 121.078 120.200 0.021 0.000 2.759 372 E HA 0.254 4.604 4.350 0.000 0.000 0.220 372 E C 0.170 176.796 176.600 0.042 0.000 0.974 372 E CA 0.515 56.938 56.400 0.037 0.000 1.148 372 E CB 0.931 30.651 29.700 0.033 0.000 1.059 372 E HN 1.023 nan 8.360 nan 0.000 0.493 373 S N -0.818 114.909 115.700 0.044 0.000 2.570 373 S HA 0.456 4.926 4.470 0.000 0.000 0.270 373 S C 0.577 175.228 174.600 0.086 0.000 1.149 373 S CA -0.862 57.373 58.200 0.058 0.000 0.837 373 S CB 2.907 66.132 63.200 0.042 0.000 1.124 373 S HN -0.003 nan 8.310 nan 0.000 0.465 374 R N 0.797 121.365 120.500 0.113 0.000 2.091 374 R HA -0.151 4.189 4.340 0.000 0.000 0.238 374 R C 2.057 178.442 176.300 0.141 0.000 1.136 374 R CA 2.134 58.340 56.100 0.177 0.000 0.959 374 R CB -0.513 29.874 30.300 0.145 0.000 0.856 374 R HN 0.901 nan 8.270 nan 0.000 0.437 375 E N -0.370 119.884 120.200 0.089 0.000 2.038 375 E HA -0.179 4.171 4.350 0.000 0.000 0.195 375 E C 1.805 178.424 176.600 0.031 0.000 1.000 375 E CA 1.845 58.283 56.400 0.065 0.000 0.803 375 E CB 0.063 29.791 29.700 0.048 0.000 0.750 375 E HN 0.244 nan 8.360 nan 0.000 0.448 376 V N 0.377 120.297 119.914 0.011 0.000 2.379 376 V HA -0.274 3.846 4.120 0.000 0.000 0.245 376 V C 2.541 178.587 176.094 -0.080 0.000 1.044 376 V CA 1.553 63.838 62.300 -0.024 0.000 1.036 376 V CB -0.373 31.438 31.823 -0.020 0.000 0.664 376 V HN 0.548 nan 8.190 nan 0.000 0.453 377 c N -0.209 118.328 118.600 -0.106 0.000 2.440 377 c HA -0.100 4.470 4.570 0.000 0.000 0.278 377 c C 3.123 176.929 174.090 -0.473 0.000 1.295 377 c CA 1.228 57.372 56.329 -0.310 0.000 1.738 377 c CB -1.026 41.275 42.510 -0.348 0.000 1.987 377 c HN 0.589 nan 8.230 nan 0.000 0.492 378 S N 1.129 116.701 115.700 -0.214 0.000 2.382 378 S HA -0.106 4.365 4.470 0.000 0.000 0.228 378 S C 2.207 176.767 174.600 -0.066 0.000 1.027 378 S CA 1.320 59.476 58.200 -0.074 0.000 0.991 378 S CB -0.440 62.875 63.200 0.190 0.000 0.823 378 S HN 0.721 nan 8.310 nan 0.000 0.469 379 A N 2.429 125.217 122.820 -0.053 0.000 1.883 379 A HA -0.134 4.187 4.320 0.000 0.000 0.217 379 A C 2.162 179.690 177.584 -0.093 0.000 1.186 379 A CA 1.161 53.175 52.037 -0.038 0.000 0.624 379 A CB -0.431 18.552 19.000 -0.030 0.000 0.822 379 A HN 0.287 nan 8.150 nan 0.000 0.444 380 R N -0.468 119.934 120.500 -0.163 0.000 2.096 380 R HA -0.079 4.261 4.340 0.000 0.000 0.235 380 R C 2.041 178.201 176.300 -0.234 0.000 1.127 380 R CA 1.492 57.479 56.100 -0.189 0.000 0.968 380 R CB -1.074 29.099 30.300 -0.212 0.000 0.861 380 R HN 0.460 nan 8.270 nan 0.000 0.440 381 V N 1.409 121.104 119.914 -0.366 0.000 2.488 381 V HA -0.157 3.963 4.120 0.000 0.000 0.246 381 V C 1.680 177.595 176.094 -0.298 0.000 1.046 381 V CA 1.501 63.499 62.300 -0.503 0.000 1.053 381 V CB -0.642 30.553 31.823 -1.046 0.000 0.679 381 V HN 0.325 nan 8.190 nan 0.000 0.458 382 N N 0.238 118.887 118.700 -0.084 0.000 2.104 382 N HA -0.170 4.570 4.740 0.000 0.000 0.190 382 N C 1.712 177.262 175.510 0.068 0.000 1.024 382 N CA 1.597 54.733 53.050 0.144 0.000 0.853 382 N CB -0.280 38.314 38.487 0.179 0.000 1.008 382 N HN 0.292 nan 8.380 nan 0.000 0.424 383 V N 0.189 120.098 119.914 -0.008 0.000 2.343 383 V HA -0.180 3.940 4.120 0.000 0.000 0.247 383 V C 2.171 178.251 176.094 -0.023 0.000 1.051 383 V CA 1.235 63.526 62.300 -0.016 0.000 1.036 383 V CB -0.510 31.278 31.823 -0.058 0.000 0.654 383 V HN 0.160 nan 8.190 nan 0.000 0.451 384 V N -0.152 119.709 119.914 -0.088 0.000 2.332 384 V HA -0.382 3.739 4.120 0.000 0.000 0.248 384 V C 2.454 178.458 176.094 -0.150 0.000 1.055 384 V CA 2.545 64.752 62.300 -0.155 0.000 1.038 384 V CB -0.699 31.030 31.823 -0.156 0.000 0.651 384 V HN 0.642 nan 8.190 nan 0.000 0.450 385 Q N -0.457 119.347 119.800 0.007 0.000 2.084 385 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 385 Q C 2.476 178.569 176.000 0.155 0.000 0.978 385 Q CA 2.084 57.981 55.803 0.158 0.000 0.844 385 Q CB -0.239 28.704 28.738 0.341 0.000 0.898 385 Q HN 0.596 nan 8.270 nan 0.000 0.426 386 S N -0.569 115.203 115.700 0.120 0.000 2.368 386 S HA -0.166 4.304 4.470 0.000 0.000 0.225 386 S C 1.577 176.228 174.600 0.084 0.000 1.030 386 S CA 1.110 59.366 58.200 0.094 0.000 0.999 386 S CB -0.490 62.755 63.200 0.076 0.000 0.844 386 S HN 0.553 nan 8.310 nan 0.000 0.459 387 F N 1.887 121.795 119.950 -0.070 0.000 2.126 387 F HA -0.125 4.403 4.527 0.001 0.000 0.299 387 F C 2.183 177.978 175.800 -0.008 0.000 1.096 387 F CA 2.261 60.206 58.000 -0.091 0.000 1.255 387 F CB -0.623 38.322 39.000 -0.092 0.000 0.997 387 F HN 0.438 nan 8.300 nan 0.000 0.479 388 H N -1.588 117.489 119.070 0.011 0.000 2.363 388 H HA -0.071 4.486 4.556 0.001 0.000 0.301 388 H C 2.190 177.426 175.328 -0.154 0.000 1.074 388 H CA 1.319 57.273 56.048 -0.158 0.000 1.354 388 H CB -0.019 29.844 29.762 0.168 0.000 1.397 388 H HN 0.280 nan 8.280 nan 0.000 0.516 389 M N 0.003 119.684 119.600 0.135 0.000 2.287 389 M HA -0.082 4.398 4.480 0.000 0.000 0.266 389 M C 1.038 177.340 176.300 0.004 0.000 1.079 389 M CA 0.980 56.346 55.300 0.110 0.000 1.146 389 M CB 0.383 33.070 32.600 0.144 0.000 1.374 389 M HN 0.206 nan 8.290 nan 0.000 0.435 390 D N -0.506 119.864 120.400 -0.050 0.000 2.414 390 D HA 0.060 4.701 4.640 0.000 0.000 0.237 390 D C 2.031 178.218 176.300 -0.190 0.000 0.975 390 D CA 1.014 54.964 54.000 -0.084 0.000 0.917 390 D CB -0.158 40.611 40.800 -0.051 0.000 1.061 390 D HN 0.098 nan 8.370 nan 0.000 0.480 391 S N -0.030 115.470 115.700 -0.333 0.000 2.377 391 S HA -0.064 4.406 4.470 0.000 0.000 0.223 391 S C 1.730 175.911 174.600 -0.699 0.000 1.030 391 S CA 0.578 58.436 58.200 -0.569 0.000 0.970 391 S CB -0.227 62.464 63.200 -0.848 0.000 0.830 391 S HN 0.361 nan 8.310 nan 0.000 0.473 392 W N 0.913 121.792 121.300 -0.702 0.000 2.737 392 W HA 0.316 4.976 4.660 0.001 0.000 0.262 392 W C 1.562 177.770 176.519 -0.518 0.000 1.282 392 W CA 0.184 57.057 57.345 -0.788 0.000 1.386 392 W CB 0.023 28.499 29.460 -1.641 0.000 1.099 392 W HN 0.433 nan 8.180 nan 0.000 0.621 393 G N -0.691 108.016 108.800 -0.156 0.000 2.160 393 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 393 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 393 G C -0.119 174.897 174.900 0.194 0.000 1.022 393 G CA -0.366 44.746 45.100 0.019 0.000 0.741 393 G HN 0.034 nan 8.290 nan 0.000 0.508 394 W N -0.165 121.190 121.300 0.091 0.000 2.030 394 W HA 0.540 5.200 4.660 0.001 0.000 0.360 394 W C 0.867 177.422 176.519 0.059 0.000 1.370 394 W CA -0.487 56.887 57.345 0.049 0.000 1.433 394 W CB 0.153 29.623 29.460 0.015 0.000 1.204 394 W HN 0.012 nan 8.180 nan 0.000 0.649 395 D N -0.973 119.601 120.400 0.291 0.000 2.349 395 D HA -0.033 4.608 4.640 0.000 0.000 0.215 395 D C 0.353 176.769 176.300 0.192 0.000 1.016 395 D CA 1.335 55.434 54.000 0.165 0.000 0.870 395 D CB 0.296 41.149 40.800 0.088 0.000 0.917 395 D HN 0.125 nan 8.370 nan 0.000 0.524 396 H N -1.004 118.169 119.070 0.171 0.000 2.904 396 H HA 0.229 4.785 4.556 0.000 0.000 0.290 396 H C -1.138 174.353 175.328 0.272 0.000 1.437 396 H CA -0.956 55.190 56.048 0.163 0.000 1.147 396 H CB 0.586 30.399 29.762 0.085 0.000 1.824 396 H HN -0.157 nan 8.280 nan 0.000 0.505 397 I N 1.390 122.253 120.570 0.489 0.000 2.845 397 I HA 0.039 4.209 4.170 0.000 0.000 0.296 397 I C 1.337 177.598 176.117 0.240 0.000 1.216 397 I CA 1.293 62.808 61.300 0.358 0.000 1.438 397 I CB 0.625 38.785 38.000 0.265 0.000 1.342 397 I HN 0.775 nan 8.210 nan 0.000 0.577 398 G N 6.579 115.605 108.800 0.376 0.000 2.464 398 G HA2 -0.124 3.837 3.960 0.000 0.000 0.217 398 G HA3 -0.124 3.837 3.960 0.000 0.000 0.217 398 G C 0.157 175.039 174.900 -0.030 0.000 1.138 398 G CA 0.142 45.248 45.100 0.011 0.000 0.793 398 G HN 0.559 nan 8.290 nan 0.000 0.539 399 Y N 0.561 120.999 120.300 0.230 0.000 2.301 399 Y HA 0.262 4.812 4.550 -0.000 0.000 0.328 399 Y C 1.561 177.427 175.900 -0.057 0.000 1.242 399 Y CA -1.079 57.078 58.100 0.095 0.000 1.323 399 Y CB 0.544 39.051 38.460 0.078 0.000 1.266 399 Y HN -0.106 nan 8.280 nan 0.000 0.527 400 N N 0.763 119.476 118.700 0.020 0.000 2.171 400 N HA -0.039 4.701 4.740 0.000 0.000 0.184 400 N C -0.676 174.374 175.510 -0.766 0.000 1.021 400 N CA 1.263 54.105 53.050 -0.346 0.000 0.854 400 N CB 0.084 38.410 38.487 -0.269 0.000 0.994 400 N HN 0.393 nan 8.380 nan 0.000 0.426 401 F N -0.415 119.489 119.950 -0.078 0.000 2.613 401 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 401 F C -0.740 175.007 175.800 -0.087 0.000 1.085 401 F CA -0.983 56.952 58.000 -0.108 0.000 0.945 401 F CB 1.368 40.220 39.000 -0.248 0.000 1.298 401 F HN -0.323 nan 8.300 nan 0.000 0.455 402 L N 1.737 123.032 121.223 0.120 0.000 2.354 402 L HA 0.835 5.175 4.340 0.000 0.000 0.264 402 L C -0.971 175.890 176.870 -0.014 0.000 1.008 402 L CA -0.888 53.933 54.840 -0.032 0.000 0.819 402 L CB 2.069 44.075 42.059 -0.088 0.000 1.339 402 L HN 0.291 nan 8.230 nan 0.000 0.420 403 V N 0.760 120.578 119.914 -0.160 0.000 2.444 403 V HA 0.758 4.878 4.120 0.000 0.000 0.294 403 V C 0.436 176.447 176.094 -0.138 0.000 1.022 403 V CA -0.600 61.569 62.300 -0.219 0.000 0.850 403 V CB 1.344 32.785 31.823 -0.637 0.000 0.992 403 V HN 0.843 nan 8.190 nan 0.000 0.426 404 G N 2.504 111.326 108.800 0.037 0.000 2.477 404 G HA2 0.488 4.448 3.960 0.000 0.000 0.304 404 G HA3 0.488 4.448 3.960 0.000 0.000 0.304 404 G C 0.981 175.908 174.900 0.044 0.000 1.175 404 G CA 0.037 45.163 45.100 0.043 0.000 0.907 404 G HN 0.959 nan 8.290 nan 0.000 0.509 405 G N -0.206 108.634 108.800 0.066 0.000 2.679 405 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 405 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 405 G C 1.073 176.014 174.900 0.069 0.000 1.137 405 G CA 1.137 46.289 45.100 0.086 0.000 0.787 405 G HN 0.665 nan 8.290 nan 0.000 0.534 406 D N -0.384 120.062 120.400 0.076 0.000 2.363 406 D HA 0.131 4.771 4.640 0.000 0.000 0.226 406 D C 1.771 178.104 176.300 0.056 0.000 1.020 406 D CA 0.629 54.673 54.000 0.074 0.000 0.892 406 D CB -0.601 40.261 40.800 0.104 0.000 0.900 406 D HN 0.407 nan 8.370 nan 0.000 0.531 407 G N 0.261 109.086 108.800 0.043 0.000 2.159 407 G HA2 -0.324 3.636 3.960 0.000 0.000 0.256 407 G HA3 -0.324 3.636 3.960 0.000 0.000 0.256 407 G C 0.227 175.120 174.900 -0.012 0.000 0.977 407 G CA 0.057 45.161 45.100 0.008 0.000 0.652 407 G HN 0.476 nan 8.290 nan 0.000 0.531 408 R N -0.560 119.950 120.500 0.016 0.000 2.536 408 R HA 0.600 4.940 4.340 0.000 0.000 0.279 408 R C -0.087 176.150 176.300 -0.105 0.000 1.001 408 R CA -0.700 55.346 56.100 -0.089 0.000 1.027 408 R CB 1.880 32.066 30.300 -0.190 0.000 1.096 408 R HN 0.065 nan 8.270 nan 0.000 0.502 409 V N 3.103 122.897 119.914 -0.199 0.000 2.439 409 V HA 0.235 4.355 4.120 0.000 0.000 0.282 409 V C -0.882 175.059 176.094 -0.255 0.000 1.039 409 V CA -0.536 61.691 62.300 -0.122 0.000 0.913 409 V CB 0.914 32.673 31.823 -0.107 0.000 0.983 409 V HN 0.574 nan 8.190 nan 0.000 0.460 410 Y N 2.460 122.767 120.300 0.012 0.000 2.369 410 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 410 Y C 0.610 176.610 175.900 0.166 0.000 0.961 410 Y CA -0.435 57.671 58.100 0.011 0.000 1.186 410 Y CB 1.122 39.372 38.460 -0.350 0.000 1.139 410 Y HN 0.659 nan 8.280 nan 0.000 0.494 411 E N 2.278 122.737 120.200 0.431 0.000 2.414 411 E HA 0.222 4.573 4.350 0.000 0.000 0.263 411 E C 0.238 177.029 176.600 0.318 0.000 1.000 411 E CA 0.261 56.839 56.400 0.297 0.000 0.914 411 E CB 0.764 30.604 29.700 0.233 0.000 0.948 411 E HN 0.938 nan 8.360 nan 0.000 0.444 412 G N 3.875 112.652 108.800 -0.039 0.000 2.968 412 G HA2 0.012 3.972 3.960 0.000 0.000 0.206 412 G HA3 0.012 3.972 3.960 0.000 0.000 0.206 412 G C 0.742 175.491 174.900 -0.252 0.000 2.051 412 G CA -0.298 44.776 45.100 -0.044 0.000 0.773 412 G HN 0.563 nan 8.290 nan 0.000 0.741 413 R N 0.347 120.662 120.500 -0.309 0.000 2.276 413 R HA 0.266 4.606 4.340 0.000 0.000 0.203 413 R C 1.376 177.592 176.300 -0.139 0.000 1.017 413 R CA 0.562 56.549 56.100 -0.188 0.000 1.010 413 R CB -0.277 29.983 30.300 -0.066 0.000 0.900 413 R HN 0.737 nan 8.270 nan 0.000 0.469 414 G N 0.251 108.723 108.800 -0.546 0.000 2.698 414 G HA2 -0.300 3.661 3.960 0.000 0.000 0.233 414 G HA3 -0.300 3.661 3.960 0.000 0.000 0.233 414 G C 0.099 174.750 174.900 -0.415 0.000 1.352 414 G CA -0.034 44.642 45.100 -0.707 0.000 0.879 414 G HN 0.407 nan 8.290 nan 0.000 0.567 415 W N -0.672 120.688 121.300 0.100 0.000 2.436 415 W HA 0.175 4.836 4.660 0.001 0.000 0.284 415 W C 2.080 178.611 176.519 0.020 0.000 1.225 415 W CA 0.983 58.428 57.345 0.165 0.000 1.271 415 W CB 0.102 29.673 29.460 0.184 0.000 1.114 415 W HN 0.451 nan 8.180 nan 0.000 0.559 416 D N -2.159 118.311 120.400 0.117 0.000 2.339 416 D HA 0.043 4.684 4.640 0.000 0.000 0.217 416 D C -0.560 175.425 176.300 -0.525 0.000 1.050 416 D CA 0.589 54.455 54.000 -0.223 0.000 0.856 416 D CB -0.105 40.439 40.800 -0.427 0.000 0.922 416 D HN 0.041 nan 8.370 nan 0.000 0.518 417 Y N -0.463 119.885 120.300 0.079 0.000 2.536 417 Y HA 0.386 4.936 4.550 0.001 0.000 0.347 417 Y C 0.208 176.134 175.900 0.043 0.000 1.000 417 Y CA -1.298 56.833 58.100 0.051 0.000 1.051 417 Y CB 1.429 39.913 38.460 0.039 0.000 1.259 417 Y HN -0.412 nan 8.280 nan 0.000 0.468 418 V N 2.867 122.897 119.914 0.193 0.000 2.521 418 V HA 0.347 4.467 4.120 0.000 0.000 0.286 418 V C 0.749 176.873 176.094 0.050 0.000 1.034 418 V CA -0.017 62.337 62.300 0.090 0.000 1.045 418 V CB 0.303 32.146 31.823 0.033 0.000 0.974 418 V HN 0.962 nan 8.190 nan 0.000 0.480 419 G N 3.082 111.900 108.800 0.029 0.000 2.525 419 G HA2 0.583 4.543 3.960 0.000 0.000 0.287 419 G HA3 0.583 4.543 3.960 0.000 0.000 0.287 419 G C -0.165 174.561 174.900 -0.290 0.000 1.350 419 G CA -0.082 45.007 45.100 -0.019 0.000 1.039 419 G HN 1.172 nan 8.290 nan 0.000 0.513 420 A N -0.742 121.854 122.820 -0.374 0.000 3.317 420 A HA 0.581 4.902 4.320 0.000 0.000 0.307 420 A C 0.086 177.279 177.584 -0.651 0.000 1.003 420 A CA -0.107 51.499 52.037 -0.718 0.000 0.882 420 A CB -0.187 18.185 19.000 -1.046 0.000 1.136 420 A HN 0.910 nan 8.150 nan 0.000 0.488 421 H N -2.226 116.648 119.070 -0.326 0.000 3.266 421 H HA 0.341 4.897 4.556 0.000 0.000 0.246 421 H C -0.124 175.102 175.328 -0.170 0.000 0.998 421 H CA 0.547 56.479 56.048 -0.193 0.000 1.152 421 H CB 0.555 30.330 29.762 0.022 0.000 1.466 421 H HN 0.136 nan 8.280 nan 0.000 0.481 422 T N 0.991 115.376 114.554 -0.282 0.000 3.187 422 T HA 0.207 4.557 4.350 0.000 0.000 0.328 422 T C -0.808 173.869 174.700 -0.038 0.000 0.951 422 T CA -0.966 61.126 62.100 -0.013 0.000 1.049 422 T CB 1.928 70.896 68.868 0.167 0.000 1.015 422 T HN 0.244 nan 8.240 nan 0.000 0.461 423 K N 1.854 122.242 120.400 -0.020 0.000 2.447 423 K HA 0.405 4.725 4.320 0.000 0.000 0.281 423 K C 1.458 178.023 176.600 -0.059 0.000 1.031 423 K CA 1.629 57.860 56.287 -0.093 0.000 1.019 423 K CB -0.341 32.112 32.500 -0.079 0.000 0.918 423 K HN 0.814 nan 8.250 nan 0.000 0.476 424 G N 3.357 112.034 108.800 -0.205 0.000 2.253 424 G HA2 -0.293 3.668 3.960 0.000 0.000 0.251 424 G HA3 -0.293 3.668 3.960 0.000 0.000 0.251 424 G C 0.255 174.764 174.900 -0.651 0.000 0.998 424 G CA 0.516 45.365 45.100 -0.418 0.000 0.621 424 G HN 0.634 nan 8.290 nan 0.000 0.524 425 Y N 0.570 120.811 120.300 -0.099 0.000 2.675 425 Y HA 0.332 4.882 4.550 0.000 0.000 0.248 425 Y C 1.877 177.733 175.900 -0.075 0.000 1.161 425 Y CA -0.060 58.002 58.100 -0.064 0.000 1.203 425 Y CB 0.264 38.704 38.460 -0.034 0.000 1.262 425 Y HN 0.155 nan 8.280 nan 0.000 0.544 426 N N 1.019 119.660 118.700 -0.099 0.000 2.171 426 N HA -0.088 4.653 4.740 0.000 0.000 0.184 426 N C 1.040 176.530 175.510 -0.034 0.000 1.021 426 N CA 0.613 53.541 53.050 -0.204 0.000 0.854 426 N CB -0.055 38.212 38.487 -0.365 0.000 0.994 426 N HN 0.167 nan 8.380 nan 0.000 0.426 427 R N 0.716 121.191 120.500 -0.042 0.000 2.421 427 R HA 0.236 4.577 4.340 0.000 0.000 0.305 427 R C 0.783 177.114 176.300 0.053 0.000 1.039 427 R CA 0.960 57.061 56.100 0.001 0.000 1.003 427 R CB -0.311 29.970 30.300 -0.031 0.000 0.959 427 R HN 0.365 nan 8.270 nan 0.000 0.427 428 G N 2.543 111.393 108.800 0.083 0.000 2.136 428 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 428 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 428 G C -0.291 174.708 174.900 0.165 0.000 0.989 428 G CA 0.362 45.529 45.100 0.111 0.000 0.682 428 G HN 1.037 nan 8.290 nan 0.000 0.522 429 S N -0.931 114.888 115.700 0.198 0.000 2.627 429 S HA 0.846 5.317 4.470 0.000 0.000 0.283 429 S C -0.669 174.098 174.600 0.278 0.000 1.127 429 S CA -1.167 57.186 58.200 0.256 0.000 0.863 429 S CB 2.589 65.977 63.200 0.314 0.000 1.121 429 S HN 0.503 nan 8.310 nan 0.000 0.479 430 I N 1.848 122.563 120.570 0.241 0.000 2.362 430 I HA 0.458 4.628 4.170 0.000 0.000 0.289 430 I C 0.677 176.795 176.117 0.003 0.000 0.994 430 I CA -0.251 61.161 61.300 0.187 0.000 1.158 430 I CB 0.899 39.055 38.000 0.261 0.000 1.315 430 I HN 1.014 nan 8.210 nan 0.000 0.451 431 G N 7.571 116.168 108.800 -0.338 0.000 2.329 431 G HA2 0.664 4.624 3.960 0.000 0.000 0.309 431 G HA3 0.664 4.624 3.960 0.000 0.000 0.309 431 G C -0.533 174.248 174.900 -0.198 0.000 1.110 431 G CA -0.300 44.361 45.100 -0.732 0.000 0.923 431 G HN 0.496 nan 8.290 nan 0.000 0.430 432 I N 1.618 122.144 120.570 -0.074 0.000 2.406 432 I HA 0.315 4.485 4.170 0.000 0.000 0.290 432 I C 0.147 176.223 176.117 -0.067 0.000 0.999 432 I CA -0.561 60.734 61.300 -0.010 0.000 1.124 432 I CB 2.193 40.232 38.000 0.064 0.000 1.289 432 I HN 0.395 nan 8.210 nan 0.000 0.441 433 S N 5.864 121.396 115.700 -0.279 0.000 2.451 433 S HA 0.572 5.043 4.470 0.000 0.000 0.301 433 S C -0.639 173.936 174.600 -0.043 0.000 1.116 433 S CA -0.487 57.509 58.200 -0.340 0.000 1.093 433 S CB 0.437 62.878 63.200 -1.265 0.000 1.017 433 S HN 0.265 nan 8.310 nan 0.000 0.482 434 F N 4.310 124.231 119.950 -0.048 0.000 2.438 434 F HA 0.387 4.914 4.527 0.000 0.000 0.356 434 F C 0.701 176.612 175.800 0.185 0.000 1.099 434 F CA -0.823 57.206 58.000 0.048 0.000 1.185 434 F CB 0.397 39.371 39.000 -0.043 0.000 1.115 434 F HN 0.432 nan 8.300 nan 0.000 0.526 435 I N 3.956 124.653 120.570 0.212 0.000 2.505 435 I HA 0.434 4.604 4.170 0.000 0.000 0.287 435 I C 0.766 177.038 176.117 0.259 0.000 1.104 435 I CA 0.448 61.821 61.300 0.121 0.000 1.387 435 I CB -0.402 37.569 38.000 -0.049 0.000 1.404 435 I HN 0.776 nan 8.210 nan 0.000 0.528 436 G N 4.335 113.179 108.800 0.073 0.000 2.315 436 G HA2 -0.002 3.959 3.960 0.000 0.000 0.296 436 G HA3 -0.002 3.959 3.960 0.000 0.000 0.296 436 G C -0.921 173.647 174.900 -0.554 0.000 1.289 436 G CA -0.919 44.027 45.100 -0.256 0.000 0.996 436 G HN 0.415 nan 8.290 nan 0.000 0.487 437 T N 0.853 114.848 114.554 -0.931 0.000 2.847 437 T HA 0.573 4.923 4.350 0.000 0.000 0.291 437 T C -0.770 173.461 174.700 -0.781 0.000 0.998 437 T CA -0.125 61.566 62.100 -0.681 0.000 0.967 437 T CB 0.832 69.457 68.868 -0.406 0.000 0.954 437 T HN 0.484 nan 8.240 nan 0.000 0.441 438 F N 1.571 121.728 119.950 0.345 0.000 2.908 438 F HA 0.205 4.733 4.527 0.001 0.000 0.328 438 F C 2.152 177.992 175.800 0.067 0.000 1.211 438 F CA -0.825 57.257 58.000 0.137 0.000 1.291 438 F CB -0.163 38.869 39.000 0.054 0.000 0.962 438 F HN 0.588 nan 8.300 nan 0.000 0.505 439 T N -3.744 110.895 114.554 0.143 0.000 2.812 439 T HA -0.117 4.233 4.350 0.000 0.000 0.264 439 T C 1.687 176.421 174.700 0.057 0.000 1.042 439 T CA 1.865 64.019 62.100 0.090 0.000 1.140 439 T CB -0.389 68.523 68.868 0.073 0.000 0.870 439 T HN 0.318 nan 8.240 nan 0.000 0.445 440 T N -2.173 112.409 114.554 0.046 0.000 3.058 440 T HA 0.375 4.725 4.350 0.000 0.000 0.278 440 T C 0.340 175.070 174.700 0.051 0.000 0.974 440 T CA -0.742 61.380 62.100 0.036 0.000 0.893 440 T CB 0.252 69.130 68.868 0.017 0.000 1.138 440 T HN 0.390 nan 8.240 nan 0.000 0.529 441 R N 1.222 121.773 120.500 0.085 0.000 2.599 441 R HA 0.555 4.896 4.340 0.000 0.000 0.295 441 R C -0.975 175.470 176.300 0.243 0.000 0.963 441 R CA -0.713 55.460 56.100 0.122 0.000 0.883 441 R CB 1.256 31.608 30.300 0.086 0.000 1.171 441 R HN 0.103 nan 8.270 nan 0.000 0.450 442 K N 4.273 124.780 120.400 0.179 0.000 2.202 442 K HA 0.261 4.581 4.320 0.000 0.000 0.264 442 K C -2.116 174.598 176.600 0.191 0.000 1.010 442 K CA -1.575 54.793 56.287 0.135 0.000 0.940 442 K CB 0.659 33.189 32.500 0.050 0.000 0.983 442 K HN 0.467 nan 8.250 nan 0.000 0.475 443 P HA -0.046 nan 4.420 nan 0.000 0.272 443 P C -1.000 176.329 177.300 0.048 0.000 1.223 443 P CA -0.319 62.672 63.100 -0.181 0.000 0.784 443 P CB 0.389 31.809 31.700 -0.468 0.000 0.923 444 N N -0.219 118.548 118.700 0.113 0.000 2.408 444 N HA -0.010 4.730 4.740 0.000 0.000 0.260 444 N C 1.065 176.628 175.510 0.088 0.000 1.242 444 N CA -0.341 52.770 53.050 0.101 0.000 0.959 444 N CB 0.114 38.665 38.487 0.107 0.000 1.201 444 N HN 0.542 nan 8.380 nan 0.000 0.511 445 E N 0.219 120.462 120.200 0.071 0.000 2.097 445 E HA -0.275 4.076 4.350 0.000 0.000 0.196 445 E C 1.444 178.079 176.600 0.059 0.000 1.000 445 E CA 1.232 57.670 56.400 0.063 0.000 0.804 445 E CB 0.038 29.767 29.700 0.047 0.000 0.740 445 E HN 0.607 nan 8.360 nan 0.000 0.454 446 R N -0.024 120.506 120.500 0.050 0.000 2.090 446 R HA -0.096 4.245 4.340 0.000 0.000 0.228 446 R C 2.592 178.906 176.300 0.023 0.000 1.110 446 R CA 1.499 57.619 56.100 0.033 0.000 0.973 446 R CB -0.163 30.156 30.300 0.031 0.000 0.869 446 R HN 0.280 nan 8.270 nan 0.000 0.440 447 Q N 0.556 120.379 119.800 0.038 0.000 2.079 447 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 447 Q C 2.036 178.056 176.000 0.033 0.000 0.974 447 Q CA 1.245 57.040 55.803 -0.013 0.000 0.840 447 Q CB 0.066 28.828 28.738 0.040 0.000 0.898 447 Q HN 0.322 nan 8.270 nan 0.000 0.430 448 L N 0.263 121.596 121.223 0.184 0.000 2.046 448 L HA -0.199 4.141 4.340 0.000 0.000 0.208 448 L C 2.260 179.225 176.870 0.158 0.000 1.077 448 L CA 1.331 56.353 54.840 0.303 0.000 0.747 448 L CB -0.360 41.870 42.059 0.285 0.000 0.896 448 L HN 0.264 nan 8.230 nan 0.000 0.432 449 E N 0.089 120.330 120.200 0.068 0.000 2.085 449 E HA -0.253 4.097 4.350 0.000 0.000 0.194 449 E C 2.298 178.884 176.600 -0.022 0.000 0.994 449 E CA 1.234 57.639 56.400 0.007 0.000 0.801 449 E CB -0.199 29.503 29.700 0.002 0.000 0.743 449 E HN 0.508 nan 8.360 nan 0.000 0.453 450 A N 0.752 123.551 122.820 -0.034 0.000 1.883 450 A HA -0.247 4.074 4.320 0.000 0.000 0.217 450 A C 2.408 179.936 177.584 -0.092 0.000 1.186 450 A CA 1.497 53.489 52.037 -0.075 0.000 0.624 450 A CB -1.129 17.810 19.000 -0.102 0.000 0.822 450 A HN 0.498 nan 8.150 nan 0.000 0.444 451 C N -0.615 118.640 119.300 -0.075 0.000 2.446 451 C HA -0.115 4.345 4.460 0.000 0.000 0.277 451 C C 2.806 177.802 174.990 0.011 0.000 1.275 451 C CA 1.525 60.537 59.018 -0.010 0.000 1.727 451 C CB -1.480 26.375 27.740 0.190 0.000 2.010 451 C HN 0.693 nan 8.230 nan 0.000 0.486 452 Q N 0.020 119.790 119.800 -0.050 0.000 2.084 452 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 452 Q C 2.215 178.149 176.000 -0.109 0.000 0.978 452 Q CA 1.612 57.308 55.803 -0.178 0.000 0.844 452 Q CB -0.214 28.366 28.738 -0.263 0.000 0.898 452 Q HN 0.675 nan 8.270 nan 0.000 0.426 453 L N 0.057 121.231 121.223 -0.082 0.000 2.093 453 L HA -0.178 4.163 4.340 0.000 0.000 0.208 453 L C 2.332 179.167 176.870 -0.059 0.000 1.085 453 L CA 0.369 55.169 54.840 -0.066 0.000 0.755 453 L CB -0.382 41.642 42.059 -0.058 0.000 0.904 453 L HN 0.270 nan 8.230 nan 0.000 0.435 454 L N 0.067 121.244 121.223 -0.076 0.000 2.012 454 L HA -0.218 4.122 4.340 0.000 0.000 0.210 454 L C 2.326 179.200 176.870 0.008 0.000 1.073 454 L CA 1.815 56.602 54.840 -0.087 0.000 0.748 454 L CB -0.475 41.453 42.059 -0.219 0.000 0.891 454 L HN 0.094 nan 8.230 nan 0.000 0.431 455 L N -1.036 120.174 121.223 -0.023 0.000 2.046 455 L HA -0.244 4.096 4.340 0.000 0.000 0.208 455 L C 2.650 179.470 176.870 -0.083 0.000 1.077 455 L CA 1.490 56.296 54.840 -0.057 0.000 0.747 455 L CB -0.615 41.413 42.059 -0.051 0.000 0.896 455 L HN 0.385 nan 8.230 nan 0.000 0.432 456 Q N -0.464 119.302 119.800 -0.056 0.000 2.170 456 Q HA -0.257 4.083 4.340 0.000 0.000 0.203 456 Q C 2.086 178.038 176.000 -0.080 0.000 0.976 456 Q CA 1.539 57.310 55.803 -0.053 0.000 0.858 456 Q CB -0.006 28.705 28.738 -0.046 0.000 0.907 456 Q HN 0.379 nan 8.270 nan 0.000 0.433 457 E N 0.132 120.289 120.200 -0.071 0.000 2.072 457 E HA -0.121 4.229 4.350 0.000 0.000 0.191 457 E C 1.945 178.400 176.600 -0.242 0.000 0.985 457 E CA 1.436 57.785 56.400 -0.086 0.000 0.801 457 E CB -0.489 29.211 29.700 -0.000 0.000 0.750 457 E HN 0.349 nan 8.360 nan 0.000 0.452 458 G N 0.183 108.760 108.800 -0.372 0.000 2.440 458 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 458 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 458 G C 1.697 176.252 174.900 -0.574 0.000 1.154 458 G CA 1.176 45.692 45.100 -0.973 0.000 0.767 458 G HN 0.259 nan 8.290 nan 0.000 0.552 459 V N 0.528 120.257 119.914 -0.308 0.000 2.295 459 V HA -0.146 3.974 4.120 0.000 0.000 0.246 459 V C 2.778 178.781 176.094 -0.152 0.000 1.049 459 V CA 2.088 64.291 62.300 -0.161 0.000 1.024 459 V CB -0.491 31.315 31.823 -0.030 0.000 0.648 459 V HN 0.381 nan 8.190 nan 0.000 0.447 460 R N -0.175 120.237 120.500 -0.146 0.000 2.105 460 R HA -0.113 4.228 4.340 0.000 0.000 0.239 460 R C 1.991 178.207 176.300 -0.141 0.000 1.135 460 R CA 1.500 57.531 56.100 -0.115 0.000 0.967 460 R CB -0.188 30.056 30.300 -0.092 0.000 0.861 460 R HN 0.464 nan 8.270 nan 0.000 0.442 461 L N 0.228 121.318 121.223 -0.220 0.000 2.591 461 L HA 0.096 4.437 4.340 0.000 0.000 0.228 461 L C 0.353 177.085 176.870 -0.230 0.000 1.133 461 L CA 0.114 54.818 54.840 -0.226 0.000 0.880 461 L CB 0.186 42.059 42.059 -0.310 0.000 1.033 461 L HN 0.072 nan 8.230 nan 0.000 0.450 462 K N -0.315 119.953 120.400 -0.220 0.000 3.281 462 K HA -0.173 4.148 4.320 0.000 0.000 0.295 462 K C 1.058 177.530 176.600 -0.213 0.000 1.233 462 K CA 0.468 56.652 56.287 -0.172 0.000 0.866 462 K CB -0.930 31.505 32.500 -0.108 0.000 1.265 462 K HN 0.069 nan 8.250 nan 0.000 0.482 463 K N -0.272 119.899 120.400 -0.383 0.000 2.186 463 K HA 0.143 4.463 4.320 0.000 0.000 0.202 463 K C 0.804 177.262 176.600 -0.236 0.000 1.052 463 K CA 0.791 56.848 56.287 -0.383 0.000 0.965 463 K CB 0.275 32.256 32.500 -0.864 0.000 0.746 463 K HN 0.287 nan 8.250 nan 0.000 0.457 464 L N 1.583 122.636 121.223 -0.283 0.000 2.342 464 L HA 0.217 4.558 4.340 0.000 0.000 0.271 464 L C 0.375 177.224 176.870 -0.035 0.000 1.008 464 L CA -0.885 53.871 54.840 -0.140 0.000 0.818 464 L CB 1.846 43.741 42.059 -0.274 0.000 1.296 464 L HN 0.039 nan 8.230 nan 0.000 0.427 465 T N -2.436 112.159 114.554 0.068 0.000 2.855 465 T HA 0.003 4.354 4.350 0.000 0.000 0.314 465 T C 1.122 175.924 174.700 0.169 0.000 1.077 465 T CA -0.382 61.778 62.100 0.100 0.000 1.095 465 T CB 0.828 69.767 68.868 0.119 0.000 0.987 465 T HN 0.653 nan 8.240 nan 0.000 0.546 466 T N 1.740 116.361 114.554 0.112 0.000 2.833 466 T HA -0.099 4.252 4.350 0.000 0.000 0.269 466 T C 1.347 176.147 174.700 0.167 0.000 1.054 466 T CA 1.546 63.720 62.100 0.124 0.000 1.135 466 T CB -0.424 68.479 68.868 0.060 0.000 0.869 466 T HN 0.892 nan 8.240 nan 0.000 0.466 467 N N 1.175 119.947 118.700 0.120 0.000 2.538 467 N HA 0.067 4.807 4.740 0.000 0.000 0.291 467 N C -0.290 175.268 175.510 0.079 0.000 1.323 467 N CA -0.783 52.305 53.050 0.063 0.000 0.934 467 N CB -1.139 37.348 38.487 -0.001 0.000 1.255 467 N HN 0.503 nan 8.380 nan 0.000 0.509 468 Y N -0.006 120.392 120.300 0.163 0.000 2.578 468 Y HA 0.264 4.814 4.550 0.001 0.000 0.339 468 Y C 0.267 176.249 175.900 0.138 0.000 1.231 468 Y CA -0.985 57.176 58.100 0.101 0.000 1.461 468 Y CB 0.573 39.043 38.460 0.016 0.000 1.323 468 Y HN -0.079 nan 8.280 nan 0.000 0.590 469 R N 4.271 124.876 120.500 0.175 0.000 2.297 469 R HA 0.527 4.867 4.340 0.000 0.000 0.308 469 R C -1.138 175.126 176.300 -0.060 0.000 1.029 469 R CA -0.904 55.151 56.100 -0.074 0.000 0.929 469 R CB 1.367 31.580 30.300 -0.146 0.000 1.046 469 R HN 0.861 nan 8.270 nan 0.000 0.461 470 L N 3.538 124.644 121.223 -0.195 0.000 2.329 470 L HA 0.491 4.832 4.340 0.000 0.000 0.279 470 L C -1.492 175.186 176.870 -0.319 0.000 1.014 470 L CA -0.590 54.252 54.840 0.004 0.000 0.814 470 L CB 0.843 43.113 42.059 0.352 0.000 1.257 470 L HN 0.505 nan 8.230 nan 0.000 0.424 471 Y N 2.304 122.736 120.300 0.220 0.000 2.545 471 Y HA 0.637 5.187 4.550 0.000 0.000 0.348 471 Y C 0.642 176.718 175.900 0.294 0.000 1.002 471 Y CA -0.788 57.450 58.100 0.230 0.000 1.039 471 Y CB 1.901 40.419 38.460 0.096 0.000 1.271 471 Y HN 0.616 nan 8.280 nan 0.000 0.467 472 G N -0.171 108.984 108.800 0.591 0.000 2.467 472 G HA2 0.061 4.021 3.960 0.000 0.000 0.257 472 G HA3 0.061 4.021 3.960 0.000 0.000 0.257 472 G C 0.561 175.651 174.900 0.316 0.000 1.227 472 G CA -0.166 45.198 45.100 0.440 0.000 0.835 472 G HN 1.060 nan 8.290 nan 0.000 0.556 473 H N 1.736 120.880 119.070 0.122 0.000 2.357 473 H HA -0.216 4.340 4.556 0.000 0.000 0.296 473 H C 2.616 177.954 175.328 0.017 0.000 1.108 473 H CA 1.790 57.893 56.048 0.091 0.000 1.273 473 H CB 0.269 30.100 29.762 0.116 0.000 1.367 473 H HN 0.620 nan 8.280 nan 0.000 0.498 474 R N 0.527 121.009 120.500 -0.031 0.000 2.200 474 R HA -0.155 4.185 4.340 0.000 0.000 0.234 474 R C 1.667 177.910 176.300 -0.094 0.000 1.127 474 R CA 1.672 57.673 56.100 -0.166 0.000 0.989 474 R CB -0.411 29.701 30.300 -0.313 0.000 0.869 474 R HN 0.569 nan 8.270 nan 0.000 0.459 475 Q N 0.665 120.462 119.800 -0.004 0.000 2.378 475 Q HA 0.095 4.435 4.340 0.000 0.000 0.205 475 Q C 1.611 177.563 176.000 -0.080 0.000 0.954 475 Q CA 0.824 56.643 55.803 0.028 0.000 0.901 475 Q CB 0.209 29.060 28.738 0.188 0.000 0.981 475 Q HN 0.416 nan 8.270 nan 0.000 0.483 476 L N -1.196 119.967 121.223 -0.100 0.000 2.817 476 L HA 0.285 4.625 4.340 0.000 0.000 0.248 476 L C 0.440 177.324 176.870 0.023 0.000 1.133 476 L CA -0.289 54.426 54.840 -0.209 0.000 0.935 476 L CB 1.088 42.863 42.059 -0.474 0.000 1.266 476 L HN -0.117 nan 8.230 nan 0.000 0.535 477 S N -0.040 115.682 115.700 0.037 0.000 2.550 477 S HA 0.686 5.156 4.470 0.000 0.000 0.270 477 S C -1.067 173.501 174.600 -0.054 0.000 1.145 477 S CA -0.374 57.850 58.200 0.040 0.000 0.852 477 S CB 1.849 65.124 63.200 0.124 0.000 1.119 477 S HN 0.048 nan 8.310 nan 0.000 0.465 478 A N 2.753 125.551 122.820 -0.036 0.000 2.671 478 A HA 0.613 4.934 4.320 0.000 0.000 0.306 478 A C 0.336 177.872 177.584 -0.080 0.000 1.473 478 A CA 0.079 52.088 52.037 -0.047 0.000 1.155 478 A CB -0.900 18.093 19.000 -0.012 0.000 1.123 478 A HN 0.907 nan 8.150 nan 0.000 0.545 479 T N 0.336 114.811 114.554 -0.132 0.000 2.830 479 T HA 0.323 4.673 4.350 0.000 0.000 0.322 479 T C 0.518 175.134 174.700 -0.140 0.000 1.501 479 T CA -0.230 61.779 62.100 -0.151 0.000 1.036 479 T CB 1.554 70.227 68.868 -0.326 0.000 1.379 479 T HN 0.465 nan 8.240 nan 0.000 0.493 480 E N 1.288 121.444 120.200 -0.074 0.000 2.208 480 E HA 0.144 4.494 4.350 0.000 0.000 0.193 480 E C 0.818 177.336 176.600 -0.137 0.000 0.988 480 E CA 0.581 56.939 56.400 -0.070 0.000 0.828 480 E CB 0.029 29.742 29.700 0.021 0.000 0.763 480 E HN 0.494 nan 8.360 nan 0.000 0.478 481 S N 0.951 116.591 115.700 -0.100 0.000 2.558 481 S HA -0.014 4.456 4.470 0.000 0.000 0.293 481 S C -1.960 172.543 174.600 -0.161 0.000 1.292 481 S CA -0.725 57.389 58.200 -0.144 0.000 1.063 481 S CB 0.630 63.957 63.200 0.211 0.000 0.831 481 S HN 0.094 nan 8.310 nan 0.000 0.499 482 P HA 0.249 nan 4.420 nan 0.000 0.253 482 P C 0.288 177.148 177.300 -0.733 0.000 1.459 482 P CA 0.245 63.087 63.100 -0.430 0.000 0.908 482 P CB -0.719 30.873 31.700 -0.179 0.000 1.470 483 G N 1.346 109.792 108.800 -0.590 0.000 2.907 483 G HA2 -0.182 3.779 3.960 0.000 0.000 0.686 483 G HA3 -0.182 3.779 3.960 0.000 0.000 0.686 483 G C 0.414 175.271 174.900 -0.071 0.000 1.115 483 G CA -0.143 44.819 45.100 -0.230 0.000 0.760 483 G HN 0.116 nan 8.290 nan 0.000 0.620 484 E N 0.591 120.780 120.200 -0.018 0.000 2.086 484 E HA -0.181 4.169 4.350 0.000 0.000 0.200 484 E C 2.197 178.808 176.600 0.017 0.000 1.012 484 E CA 2.449 58.858 56.400 0.015 0.000 0.812 484 E CB 0.061 29.768 29.700 0.011 0.000 0.743 484 E HN 0.575 nan 8.360 nan 0.000 0.453 485 E N -0.298 119.912 120.200 0.016 0.000 2.107 485 E HA -0.121 4.229 4.350 0.000 0.000 0.191 485 E C 2.064 178.608 176.600 -0.093 0.000 0.982 485 E CA 0.670 57.063 56.400 -0.012 0.000 0.809 485 E CB -0.382 29.344 29.700 0.043 0.000 0.756 485 E HN 0.289 nan 8.360 nan 0.000 0.459 486 L N 0.135 121.290 121.223 -0.113 0.000 2.072 486 L HA -0.122 4.218 4.340 0.000 0.000 0.205 486 L C 2.254 178.925 176.870 -0.331 0.000 1.079 486 L CA 1.510 56.152 54.840 -0.330 0.000 0.752 486 L CB -0.890 40.894 42.059 -0.459 0.000 0.906 486 L HN 0.036 nan 8.230 nan 0.000 0.436 487 Y N 0.697 120.806 120.300 -0.319 0.000 2.181 487 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 487 Y C 2.455 178.144 175.900 -0.353 0.000 1.146 487 Y CA 2.024 59.940 58.100 -0.307 0.000 1.164 487 Y CB -0.175 38.165 38.460 -0.201 0.000 0.982 487 Y HN 0.193 nan 8.280 nan 0.000 0.515 488 K N -0.168 120.065 120.400 -0.278 0.000 2.152 488 K HA -0.178 4.142 4.320 0.000 0.000 0.206 488 K C 2.043 178.383 176.600 -0.434 0.000 1.048 488 K CA 1.799 57.872 56.287 -0.357 0.000 0.933 488 K CB -0.285 32.105 32.500 -0.183 0.000 0.721 488 K HN 0.394 nan 8.250 nan 0.000 0.447 489 I N 1.328 121.646 120.570 -0.421 0.000 2.193 489 I HA -0.248 3.922 4.170 0.000 0.000 0.240 489 I C 2.404 178.064 176.117 -0.761 0.000 1.084 489 I CA 1.080 62.114 61.300 -0.443 0.000 1.365 489 I CB -0.325 37.456 38.000 -0.363 0.000 1.064 489 I HN 0.169 nan 8.210 nan 0.000 0.410 490 I N -1.093 118.872 120.570 -1.009 0.000 2.493 490 I HA -0.187 3.983 4.170 0.000 0.000 0.254 490 I C 2.208 177.812 176.117 -0.856 0.000 1.160 490 I CA 1.365 61.901 61.300 -1.273 0.000 1.445 490 I CB -0.513 36.900 38.000 -0.979 0.000 1.086 490 I HN 0.109 nan 8.210 nan 0.000 0.433 491 K N 1.598 121.341 120.400 -1.095 0.000 2.281 491 K HA -0.119 4.201 4.320 0.000 0.000 0.203 491 K C 1.550 177.674 176.600 -0.794 0.000 1.046 491 K CA 1.439 56.807 56.287 -1.532 0.000 0.938 491 K CB -0.029 31.544 32.500 -1.545 0.000 0.737 491 K HN 0.466 nan 8.250 nan 0.000 0.458 492 K N -0.900 119.245 120.400 -0.425 0.000 2.374 492 K HA 0.019 4.339 4.320 0.000 0.000 0.196 492 K C -0.354 176.352 176.600 0.177 0.000 1.023 492 K CA -0.207 56.015 56.287 -0.108 0.000 1.103 492 K CB 0.309 32.765 32.500 -0.073 0.000 0.848 492 K HN -0.000 nan 8.250 nan 0.000 0.528 493 W N 1.577 122.840 121.300 -0.061 0.000 2.218 493 W HA 0.168 4.827 4.660 -0.000 0.000 0.326 493 W C -1.722 174.834 176.519 0.062 0.000 1.276 493 W CA -2.516 54.845 57.345 0.027 0.000 1.210 493 W CB 0.044 29.549 29.460 0.075 0.000 1.143 493 W HN -0.093 nan 8.180 nan 0.000 0.563 494 P HA -0.182 nan 4.420 nan 0.000 0.218 494 P C 1.204 178.443 177.300 -0.103 0.000 1.149 494 P CA 1.791 64.893 63.100 0.004 0.000 0.817 494 P CB 0.184 31.812 31.700 -0.119 0.000 0.785 495 H N -3.562 115.504 119.070 -0.007 0.000 2.551 495 H HA 0.003 4.560 4.556 0.001 0.000 0.266 495 H C 0.432 175.714 175.328 -0.075 0.000 0.977 495 H CA -0.148 55.794 56.048 -0.177 0.000 1.163 495 H CB -0.263 29.198 29.762 -0.502 0.000 1.381 495 H HN 0.232 nan 8.280 nan 0.000 0.581 496 W N 2.611 123.912 121.300 0.003 0.000 2.257 496 W HA 0.087 4.747 4.660 0.001 0.000 0.337 496 W C 0.127 176.542 176.519 -0.173 0.000 1.321 496 W CA 0.470 57.764 57.345 -0.085 0.000 1.267 496 W CB 0.592 30.012 29.460 -0.066 0.000 1.187 496 W HN -0.169 nan 8.180 nan 0.000 0.565 497 S N 3.170 118.107 115.700 -1.271 0.000 2.549 497 S HA 0.277 4.747 4.470 0.000 0.000 0.280 497 S C -0.126 173.639 174.600 -1.392 0.000 1.109 497 S CA -0.660 56.818 58.200 -1.204 0.000 0.905 497 S CB 0.677 63.425 63.200 -0.754 0.000 1.081 497 S HN 0.652 nan 8.310 nan 0.000 0.477 498 H N 1.133 119.639 119.070 -0.939 0.000 2.542 498 H HA 0.567 5.123 4.556 0.000 0.000 0.283 498 H C 0.170 175.436 175.328 -0.102 0.000 1.059 498 H CA -0.389 55.406 56.048 -0.423 0.000 1.162 498 H CB 0.036 29.651 29.762 -0.244 0.000 1.539 498 H HN 0.493 nan 8.280 nan 0.000 0.543 499 E N 0.000 120.142 120.200 -0.097 0.000 2.725 499 E HA 0.000 4.350 4.350 0.000 0.000 0.291 499 E CA 0.000 56.413 56.400 0.021 0.000 0.976 499 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 499 E HN 0.000 nan 8.360 nan 0.000 0.440