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 1u7v_1_A DATA FIRST_RESID 270 DATA SEQUENCE EPAFWCSIAY YELNQRVGET FHASQPSLTV DGFTDPSNSE RFCLGLLSNV DATA SEQUENCE NRNATVEMTR RHIGRGVRLY YIGGEVFAEC LSDSAIFVQS PNCNQRYGWH DATA SEQUENCE PATVCKIPPG CNLKIFNNQE FAALLAQSVN QGFEAVYQLT RMCTIRMSFV DATA SEQUENCE KGWGAEYRRQ TVTSTPCWIE LHLNGPLQWL DKVLTQMGSP SVRCSXM 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 270 E HA 0.000 nan 4.350 nan 0.000 0.291 270 E C 0.000 176.641 176.600 0.069 0.000 1.382 270 E CA 0.000 56.473 56.400 0.122 0.000 0.976 270 E CB 0.000 29.790 29.700 0.149 0.000 0.812 271 P HA 0.127 nan 4.420 nan 0.000 0.267 271 P C 0.319 177.616 177.300 -0.004 0.000 1.201 271 P CA 0.219 63.333 63.100 0.023 0.000 0.775 271 P CB 0.790 32.502 31.700 0.020 0.000 0.854 272 A N 1.590 124.347 122.820 -0.105 0.000 1.877 272 A HA -0.068 4.252 4.320 0.000 0.000 0.216 272 A C 0.574 177.888 177.584 -0.450 0.000 1.186 272 A CA 1.131 52.955 52.037 -0.356 0.000 0.620 272 A CB -0.862 17.769 19.000 -0.615 0.000 0.822 272 A HN 0.527 nan 8.150 nan 0.000 0.443 273 F N -0.481 119.476 119.950 0.013 0.000 2.427 273 F HA 0.301 4.828 4.527 0.000 0.000 0.346 273 F C 1.139 176.927 175.800 -0.020 0.000 1.120 273 F CA -1.113 56.873 58.000 -0.023 0.000 1.033 273 F CB 0.928 39.880 39.000 -0.081 0.000 1.126 273 F HN 0.494 nan 8.300 nan 0.000 0.462 274 W N 2.319 123.648 121.300 0.048 0.000 2.937 274 W HA 0.286 4.946 4.660 0.000 0.000 0.245 274 W C -0.183 176.223 176.519 -0.188 0.000 1.306 274 W CA -0.390 56.870 57.345 -0.142 0.000 1.470 274 W CB -1.043 28.206 29.460 -0.351 0.000 1.132 274 W HN 0.544 nan 8.180 nan 0.000 0.675 275 C N 0.738 119.707 119.300 -0.552 0.000 3.253 275 C HA 0.702 5.162 4.460 0.000 0.000 0.342 275 C C -0.419 174.288 174.990 -0.470 0.000 1.306 275 C CA -0.439 58.239 59.018 -0.567 0.000 1.207 275 C CB 1.427 28.617 27.740 -0.917 0.000 1.479 275 C HN 0.314 nan 8.230 nan 0.000 0.469 276 S N 1.028 116.493 115.700 -0.391 0.000 2.538 276 S HA 0.839 5.309 4.470 0.000 0.000 0.288 276 S C -1.083 173.287 174.600 -0.383 0.000 1.108 276 S CA -0.576 57.330 58.200 -0.490 0.000 0.971 276 S CB 1.049 63.920 63.200 -0.548 0.000 1.041 276 S HN 0.937 nan 8.310 nan 0.000 0.483 277 I N 1.969 122.339 120.570 -0.333 0.000 2.433 277 I HA 0.699 4.869 4.170 0.000 0.000 0.292 277 I C -0.064 176.015 176.117 -0.063 0.000 1.001 277 I CA -1.064 60.148 61.300 -0.147 0.000 1.119 277 I CB 1.901 39.901 38.000 0.000 0.000 1.289 277 I HN 0.871 nan 8.210 nan 0.000 0.438 278 A N 5.591 128.418 122.820 0.011 0.000 2.318 278 A HA 0.572 4.892 4.320 0.000 0.000 0.317 278 A C -1.320 176.366 177.584 0.170 0.000 1.159 278 A CA -0.416 51.655 52.037 0.057 0.000 0.799 278 A CB 0.790 19.789 19.000 -0.002 0.000 1.194 278 A HN 0.628 nan 8.150 nan 0.000 0.479 279 Y N 2.557 122.846 120.300 -0.019 0.000 2.310 279 Y HA 0.641 5.191 4.550 0.000 0.000 0.326 279 Y C -1.463 174.192 175.900 -0.409 0.000 1.151 279 Y CA -0.695 57.309 58.100 -0.161 0.000 1.195 279 Y CB 0.674 38.995 38.460 -0.231 0.000 1.210 279 Y HN 0.598 nan 8.280 nan 0.000 0.483 280 Y N 2.421 121.932 120.300 -1.315 0.000 2.553 280 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 280 Y C -0.790 174.350 175.900 -1.267 0.000 1.019 280 Y CA -1.405 55.890 58.100 -1.341 0.000 1.032 280 Y CB 2.145 39.454 38.460 -1.918 0.000 1.284 280 Y HN 0.510 nan 8.280 nan 0.000 0.466 281 E N 3.797 123.658 120.200 -0.564 0.000 2.402 281 E HA 0.457 4.807 4.350 0.000 0.000 0.244 281 E C -0.775 175.817 176.600 -0.013 0.000 0.945 281 E CA -0.243 55.996 56.400 -0.269 0.000 0.774 281 E CB 0.939 30.483 29.700 -0.260 0.000 1.296 281 E HN 0.512 nan 8.360 nan 0.000 0.414 282 L N 1.409 122.747 121.223 0.190 0.000 6.447 282 L HA -0.331 4.010 4.340 0.000 0.000 0.053 282 L C 0.948 178.037 176.870 0.365 0.000 2.588 282 L CA 1.857 56.826 54.840 0.216 0.000 1.411 282 L CB -1.570 40.536 42.059 0.077 0.000 2.990 282 L HN 0.780 nan 8.230 nan 0.000 1.106 283 N N 1.057 119.879 118.700 0.203 0.000 2.273 283 N HA 0.092 4.832 4.740 0.000 0.000 0.231 283 N C 0.141 175.773 175.510 0.203 0.000 1.134 283 N CA 0.070 53.261 53.050 0.235 0.000 0.856 283 N CB 0.815 39.369 38.487 0.112 0.000 1.068 283 N HN 0.674 nan 8.380 nan 0.000 0.510 284 Q N 0.655 120.531 119.800 0.126 0.000 2.353 284 Q HA 0.330 4.670 4.340 0.000 0.000 0.268 284 Q C -0.841 174.980 176.000 -0.299 0.000 1.045 284 Q CA -0.761 55.019 55.803 -0.037 0.000 0.811 284 Q CB 2.030 30.724 28.738 -0.073 0.000 1.305 284 Q HN 0.057 nan 8.270 nan 0.000 0.447 285 R N 1.949 122.162 120.500 -0.478 0.000 2.442 285 R HA 0.310 4.650 4.340 0.000 0.000 0.291 285 R C -1.071 174.932 176.300 -0.494 0.000 1.069 285 R CA 0.013 55.597 56.100 -0.860 0.000 1.022 285 R CB 0.870 30.767 30.300 -0.673 0.000 0.976 285 R HN 0.387 nan 8.270 nan 0.000 0.443 286 V N 2.474 122.098 119.914 -0.483 0.000 2.577 286 V HA 0.545 4.665 4.120 0.000 0.000 0.303 286 V C 0.385 176.475 176.094 -0.007 0.000 1.042 286 V CA -0.205 61.974 62.300 -0.202 0.000 0.872 286 V CB 1.596 33.311 31.823 -0.179 0.000 0.998 286 V HN 1.088 nan 8.190 nan 0.000 0.423 287 G N 4.672 113.476 108.800 0.007 0.000 2.796 287 G HA2 -0.124 3.836 3.960 0.000 0.000 0.571 287 G HA3 -0.124 3.836 3.960 0.000 0.000 0.571 287 G C -0.563 174.359 174.900 0.037 0.000 1.370 287 G CA -0.368 44.772 45.100 0.066 0.000 0.856 287 G HN 0.737 nan 8.290 nan 0.000 0.538 288 E N -0.662 119.577 120.200 0.066 0.000 2.312 288 E HA 0.530 4.880 4.350 0.000 0.000 0.259 288 E C 0.316 176.906 176.600 -0.017 0.000 1.122 288 E CA -0.265 56.136 56.400 0.002 0.000 0.922 288 E CB 0.613 30.305 29.700 -0.013 0.000 1.109 288 E HN 0.466 nan 8.360 nan 0.000 0.442 289 T N 1.407 115.895 114.554 -0.110 0.000 2.869 289 T HA 0.179 4.529 4.350 0.000 0.000 0.295 289 T C -0.803 173.661 174.700 -0.394 0.000 0.987 289 T CA -0.110 61.844 62.100 -0.244 0.000 1.109 289 T CB 0.039 68.735 68.868 -0.288 0.000 0.932 289 T HN 0.218 nan 8.240 nan 0.000 0.518 290 F N 3.600 123.060 119.950 -0.817 0.000 2.415 290 F HA 0.419 4.946 4.527 0.000 0.000 0.348 290 F C -0.206 175.060 175.800 -0.890 0.000 1.119 290 F CA -0.923 56.511 58.000 -0.943 0.000 1.069 290 F CB 0.752 38.728 39.000 -1.705 0.000 1.124 290 F HN 0.596 nan 8.300 nan 0.000 0.472 291 H N 4.581 123.041 119.070 -1.016 0.000 2.551 291 H HA 0.589 5.145 4.556 0.000 0.000 0.321 291 H C -0.340 174.560 175.328 -0.712 0.000 1.028 291 H CA -0.638 54.854 56.048 -0.928 0.000 1.215 291 H CB 1.303 30.110 29.762 -1.593 0.000 1.414 291 H HN 0.748 nan 8.280 nan 0.000 0.480 292 A N 2.244 124.969 122.820 -0.159 0.000 2.354 292 A HA 0.328 4.648 4.320 0.000 0.000 0.281 292 A C 1.132 178.885 177.584 0.281 0.000 1.174 292 A CA 0.047 52.122 52.037 0.064 0.000 0.828 292 A CB 0.169 19.027 19.000 -0.237 0.000 1.099 292 A HN 0.867 nan 8.150 nan 0.000 0.516 293 S N 2.030 117.934 115.700 0.341 0.000 2.502 293 S HA 0.057 4.527 4.470 0.000 0.000 0.228 293 S C 0.705 175.463 174.600 0.263 0.000 1.061 293 S CA -0.066 58.248 58.200 0.189 0.000 0.935 293 S CB -0.119 63.093 63.200 0.021 0.000 0.809 293 S HN 0.705 nan 8.310 nan 0.000 0.510 294 Q N 1.974 121.959 119.800 0.308 0.000 2.312 294 Q HA 0.315 4.655 4.340 0.000 0.000 0.236 294 Q C -1.954 174.319 176.000 0.454 0.000 0.965 294 Q CA -2.094 53.886 55.803 0.297 0.000 0.894 294 Q CB 0.190 29.065 28.738 0.229 0.000 1.225 294 Q HN 0.212 nan 8.270 nan 0.000 0.478 295 P HA -0.057 nan 4.420 nan 0.000 0.237 295 P C 0.052 177.476 177.300 0.206 0.000 1.178 295 P CA 0.679 63.876 63.100 0.161 0.000 0.766 295 P CB 0.567 32.315 31.700 0.080 0.000 0.876 296 S N 0.371 116.221 115.700 0.251 0.000 2.571 296 S HA 0.665 5.135 4.470 0.000 0.000 0.284 296 S C -0.995 173.718 174.600 0.188 0.000 1.128 296 S CA -0.726 57.555 58.200 0.135 0.000 0.970 296 S CB 0.883 64.077 63.200 -0.010 0.000 1.039 296 S HN 0.091 nan 8.310 nan 0.000 0.485 297 L N 1.442 122.758 121.223 0.155 0.000 2.506 297 L HA 0.864 5.204 4.340 0.000 0.000 0.257 297 L C -1.197 175.707 176.870 0.056 0.000 0.964 297 L CA -0.543 54.377 54.840 0.134 0.000 0.836 297 L CB 1.948 44.127 42.059 0.199 0.000 1.384 297 L HN 0.508 nan 8.230 nan 0.000 0.410 298 T N 1.799 116.371 114.554 0.029 0.000 2.829 298 T HA 0.594 4.944 4.350 0.000 0.000 0.280 298 T C -0.597 174.102 174.700 -0.001 0.000 0.999 298 T CA -0.488 61.631 62.100 0.033 0.000 0.983 298 T CB 1.951 70.849 68.868 0.049 0.000 0.968 298 T HN 0.473 nan 8.240 nan 0.000 0.446 299 V N 4.665 124.597 119.914 0.030 0.000 2.288 299 V HA 0.336 4.456 4.120 0.000 0.000 0.266 299 V C -0.144 175.896 176.094 -0.089 0.000 1.048 299 V CA -0.779 61.498 62.300 -0.039 0.000 0.842 299 V CB 0.148 32.026 31.823 0.091 0.000 1.064 299 V HN 0.991 nan 8.190 nan 0.000 0.472 300 D N 3.014 123.293 120.400 -0.201 0.000 2.506 300 D HA 0.566 5.206 4.640 0.000 0.000 0.254 300 D C 0.937 176.912 176.300 -0.541 0.000 1.089 300 D CA -0.384 53.441 54.000 -0.292 0.000 1.050 300 D CB 1.648 42.425 40.800 -0.039 0.000 1.221 300 D HN 0.314 nan 8.370 nan 0.000 0.589 301 G N -1.060 107.289 108.800 -0.752 0.000 3.523 301 G HA2 0.260 4.221 3.960 0.000 0.000 0.270 301 G HA3 0.260 4.221 3.960 0.000 0.000 0.270 301 G C -0.498 173.983 174.900 -0.699 0.000 1.134 301 G CA -0.340 44.309 45.100 -0.751 0.000 0.825 301 G HN 0.195 nan 8.290 nan 0.000 0.534 302 F N 0.066 119.893 119.950 -0.204 0.000 2.266 302 F HA 0.451 4.979 4.527 0.000 0.000 0.306 302 F C 1.763 177.484 175.800 -0.132 0.000 1.016 302 F CA -0.237 57.679 58.000 -0.141 0.000 1.127 302 F CB 0.501 39.441 39.000 -0.101 0.000 1.735 302 F HN -0.045 nan 8.300 nan 0.000 0.540 303 T N -3.316 111.329 114.554 0.152 0.000 3.252 303 T HA 0.157 4.507 4.350 0.000 0.000 0.286 303 T C -0.434 174.291 174.700 0.040 0.000 1.013 303 T CA -0.393 61.736 62.100 0.047 0.000 0.914 303 T CB -0.594 68.291 68.868 0.029 0.000 1.131 303 T HN 0.289 nan 8.240 nan 0.000 0.529 304 D N 3.569 124.002 120.400 0.055 0.000 2.339 304 D HA 0.210 4.850 4.640 0.000 0.000 0.256 304 D C -1.125 175.214 176.300 0.065 0.000 1.214 304 D CA -2.086 51.943 54.000 0.048 0.000 0.877 304 D CB 1.919 42.747 40.800 0.047 0.000 1.111 304 D HN 0.128 nan 8.370 nan 0.000 0.478 305 P HA 0.004 nan 4.420 nan 0.000 0.235 305 P C -0.038 177.312 177.300 0.083 0.000 1.177 305 P CA 0.192 63.334 63.100 0.071 0.000 0.785 305 P CB 0.322 32.049 31.700 0.044 0.000 0.885 306 S N -0.694 115.049 115.700 0.072 0.000 2.272 306 S HA 0.300 4.770 4.470 0.000 0.000 0.207 306 S C -0.170 174.479 174.600 0.081 0.000 1.336 306 S CA -0.718 57.522 58.200 0.068 0.000 1.259 306 S CB -0.751 62.473 63.200 0.040 0.000 1.130 306 S HN -0.124 nan 8.310 nan 0.000 0.444 307 N N 1.810 120.585 118.700 0.126 0.000 2.491 307 N HA 0.200 4.940 4.740 0.000 0.000 0.274 307 N C 0.768 176.405 175.510 0.212 0.000 1.023 307 N CA -0.192 52.939 53.050 0.134 0.000 0.902 307 N CB 2.202 40.758 38.487 0.116 0.000 1.267 307 N HN 0.402 nan 8.380 nan 0.000 0.503 308 S N 2.112 117.913 115.700 0.169 0.000 2.584 308 S HA -0.022 4.448 4.470 0.000 0.000 0.240 308 S C 0.656 175.441 174.600 0.308 0.000 0.975 308 S CA 0.789 59.108 58.200 0.198 0.000 0.949 308 S CB -0.077 63.192 63.200 0.115 0.000 0.761 308 S HN 0.686 nan 8.310 nan 0.000 0.536 309 E N 0.201 120.552 120.200 0.250 0.000 2.511 309 E HA 0.220 4.570 4.350 0.000 0.000 0.209 309 E C -0.037 176.660 176.600 0.162 0.000 0.986 309 E CA -0.118 56.408 56.400 0.211 0.000 0.974 309 E CB 0.537 30.318 29.700 0.134 0.000 1.030 309 E HN 0.442 nan 8.360 nan 0.000 0.490 310 R N 0.937 121.539 120.500 0.170 0.000 2.532 310 R HA 0.311 4.651 4.340 0.000 0.000 0.297 310 R C -1.261 175.046 176.300 0.011 0.000 0.984 310 R CA -0.424 55.715 56.100 0.064 0.000 0.884 310 R CB 1.684 32.032 30.300 0.082 0.000 1.182 310 R HN 0.010 nan 8.270 nan 0.000 0.442 311 F N 4.311 123.970 119.950 -0.485 0.000 2.329 311 F HA 0.259 4.786 4.527 0.000 0.000 0.362 311 F C -0.338 175.259 175.800 -0.338 0.000 1.113 311 F CA -0.954 56.639 58.000 -0.678 0.000 1.212 311 F CB 0.519 38.847 39.000 -1.119 0.000 1.509 311 F HN 0.494 nan 8.300 nan 0.000 0.546 312 C N 6.689 125.980 119.300 -0.016 0.000 2.540 312 C HA 0.134 4.594 4.460 0.000 0.000 0.377 312 C C 1.712 176.477 174.990 -0.375 0.000 1.274 312 C CA -0.434 58.482 59.018 -0.169 0.000 1.718 312 C CB -0.552 27.176 27.740 -0.020 0.000 2.391 312 C HN 0.882 nan 8.230 nan 0.000 0.565 313 L N 2.873 123.713 121.223 -0.639 0.000 2.446 313 L HA 0.119 4.459 4.340 0.000 0.000 0.219 313 L C 2.550 179.106 176.870 -0.523 0.000 1.116 313 L CA 0.899 55.237 54.840 -0.837 0.000 0.844 313 L CB -0.624 40.699 42.059 -1.227 0.000 0.970 313 L HN 0.941 nan 8.230 nan 0.000 0.457 314 G N 1.646 110.215 108.800 -0.385 0.000 2.479 314 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 314 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 314 G C 1.487 176.293 174.900 -0.156 0.000 1.115 314 G CA 1.050 45.997 45.100 -0.255 0.000 0.757 314 G HN 0.422 nan 8.290 nan 0.000 0.560 315 L N -1.205 119.940 121.223 -0.131 0.000 2.477 315 L HA 0.450 4.790 4.340 0.000 0.000 0.220 315 L C 1.042 177.871 176.870 -0.068 0.000 1.106 315 L CA -0.086 54.711 54.840 -0.071 0.000 0.851 315 L CB -0.628 41.410 42.059 -0.035 0.000 0.994 315 L HN -0.078 nan 8.230 nan 0.000 0.462 316 L N 2.241 123.400 121.223 -0.107 0.000 2.490 316 L HA 0.214 4.554 4.340 0.000 0.000 0.274 316 L C 0.562 177.412 176.870 -0.032 0.000 1.201 316 L CA 0.117 54.919 54.840 -0.063 0.000 0.869 316 L CB 0.304 42.306 42.059 -0.095 0.000 1.123 316 L HN 0.478 nan 8.230 nan 0.000 0.484 317 S N 2.605 118.298 115.700 -0.012 0.000 2.578 317 S HA 0.448 4.918 4.470 0.000 0.000 0.301 317 S C -0.609 173.988 174.600 -0.006 0.000 1.091 317 S CA -0.954 57.239 58.200 -0.011 0.000 1.032 317 S CB 2.189 65.380 63.200 -0.015 0.000 1.064 317 S HN 0.732 nan 8.310 nan 0.000 0.508 318 N N 1.300 119.995 118.700 -0.010 0.000 2.558 318 N HA 0.232 4.972 4.740 0.000 0.000 0.285 318 N C 0.751 176.248 175.510 -0.021 0.000 1.112 318 N CA -0.708 52.329 53.050 -0.021 0.000 0.857 318 N CB 1.727 40.199 38.487 -0.026 0.000 1.376 318 N HN 0.561 nan 8.380 nan 0.000 0.526 319 V N 1.301 121.202 119.914 -0.022 0.000 2.568 319 V HA -0.126 3.994 4.120 0.000 0.000 0.253 319 V C 0.887 176.970 176.094 -0.017 0.000 1.072 319 V CA 1.457 63.746 62.300 -0.018 0.000 1.084 319 V CB -0.632 31.180 31.823 -0.018 0.000 0.676 319 V HN 0.670 nan 8.190 nan 0.000 0.469 320 N N 0.151 118.839 118.700 -0.021 0.000 2.276 320 N HA 0.177 4.917 4.740 0.000 0.000 0.212 320 N C 0.621 176.121 175.510 -0.017 0.000 1.127 320 N CA -0.296 52.743 53.050 -0.019 0.000 0.834 320 N CB 0.071 38.545 38.487 -0.022 0.000 1.014 320 N HN 0.495 nan 8.380 nan 0.000 0.491 321 R N 2.130 122.620 120.500 -0.016 0.000 2.449 321 R HA 0.010 4.350 4.340 0.000 0.000 0.296 321 R C -0.056 176.240 176.300 -0.006 0.000 1.047 321 R CA -0.204 55.889 56.100 -0.012 0.000 1.018 321 R CB 0.248 30.543 30.300 -0.009 0.000 0.962 321 R HN 0.244 nan 8.270 nan 0.000 0.428 322 N N 3.823 122.522 118.700 -0.003 0.000 2.476 322 N HA 0.196 4.936 4.740 0.000 0.000 0.287 322 N C 0.593 176.105 175.510 0.004 0.000 1.262 322 N CA -0.030 53.021 53.050 0.000 0.000 0.980 322 N CB 0.328 38.816 38.487 0.001 0.000 1.163 322 N HN 0.462 nan 8.380 nan 0.000 0.592 323 A N -0.695 122.129 122.820 0.006 0.000 1.858 323 A HA -0.175 4.145 4.320 0.000 0.000 0.216 323 A C 2.158 179.751 177.584 0.016 0.000 1.190 323 A CA 2.583 54.626 52.037 0.010 0.000 0.617 323 A CB -1.755 17.251 19.000 0.009 0.000 0.827 323 A HN 0.877 nan 8.150 nan 0.000 0.443 324 T N -1.150 113.412 114.554 0.015 0.000 2.720 324 T HA -0.139 4.211 4.350 0.000 0.000 0.268 324 T C 1.743 176.460 174.700 0.030 0.000 1.037 324 T CA 2.103 64.215 62.100 0.020 0.000 1.144 324 T CB -0.540 68.336 68.868 0.012 0.000 0.864 324 T HN 0.091 nan 8.240 nan 0.000 0.444 325 V N 1.087 121.017 119.914 0.027 0.000 2.270 325 V HA -0.080 4.040 4.120 0.000 0.000 0.245 325 V C 2.653 178.766 176.094 0.032 0.000 1.043 325 V CA 2.387 64.709 62.300 0.035 0.000 1.014 325 V CB -0.853 30.984 31.823 0.024 0.000 0.645 325 V HN 0.547 nan 8.190 nan 0.000 0.447 326 E N -0.306 119.906 120.200 0.020 0.000 2.160 326 E HA -0.236 4.114 4.350 0.000 0.000 0.195 326 E C 2.130 178.742 176.600 0.020 0.000 0.991 326 E CA 1.676 58.082 56.400 0.010 0.000 0.810 326 E CB -0.189 29.514 29.700 0.005 0.000 0.742 326 E HN 0.543 nan 8.360 nan 0.000 0.466 327 M N -0.993 118.633 119.600 0.042 0.000 2.193 327 M HA -0.080 4.401 4.480 0.000 0.000 0.265 327 M C 2.091 178.477 176.300 0.144 0.000 1.071 327 M CA 1.578 56.928 55.300 0.083 0.000 1.140 327 M CB -0.078 32.568 32.600 0.077 0.000 1.369 327 M HN 0.066 nan 8.290 nan 0.000 0.423 328 T N 0.242 114.859 114.554 0.105 0.000 2.833 328 T HA -0.082 4.268 4.350 0.000 0.000 0.269 328 T C 1.712 176.463 174.700 0.085 0.000 1.054 328 T CA 1.008 63.184 62.100 0.126 0.000 1.135 328 T CB -0.294 68.635 68.868 0.103 0.000 0.869 328 T HN 0.371 nan 8.240 nan 0.000 0.466 329 R N 0.586 121.095 120.500 0.015 0.000 2.237 329 R HA 0.114 4.454 4.340 0.000 0.000 0.219 329 R C 2.463 178.672 176.300 -0.152 0.000 1.080 329 R CA 0.671 56.715 56.100 -0.093 0.000 0.995 329 R CB -0.092 30.155 30.300 -0.089 0.000 0.875 329 R HN 0.269 nan 8.270 nan 0.000 0.462 330 R N -0.741 119.704 120.500 -0.091 0.000 2.240 330 R HA -0.024 4.316 4.340 0.000 0.000 0.203 330 R C 0.700 176.780 176.300 -0.368 0.000 1.011 330 R CA 0.871 56.842 56.100 -0.215 0.000 1.007 330 R CB 0.177 30.359 30.300 -0.196 0.000 0.911 330 R HN 0.324 nan 8.270 nan 0.000 0.468 331 H N -1.118 117.903 119.070 -0.081 0.000 2.549 331 H HA 0.188 4.744 4.556 0.000 0.000 0.279 331 H C 1.283 176.567 175.328 -0.073 0.000 1.018 331 H CA 0.029 56.047 56.048 -0.050 0.000 1.175 331 H CB 0.430 30.198 29.762 0.010 0.000 1.485 331 H HN 0.075 nan 8.280 nan 0.000 0.543 332 I N -0.205 120.286 120.570 -0.131 0.000 2.252 332 I HA -0.127 4.043 4.170 0.000 0.000 0.245 332 I C 1.981 177.945 176.117 -0.254 0.000 1.102 332 I CA 0.933 62.076 61.300 -0.262 0.000 1.385 332 I CB -0.380 37.233 38.000 -0.644 0.000 1.064 332 I HN 0.521 nan 8.210 nan 0.000 0.414 333 G N 1.141 109.703 108.800 -0.396 0.000 2.611 333 G HA2 -0.372 3.588 3.960 0.000 0.000 0.301 333 G HA3 -0.372 3.588 3.960 0.000 0.000 0.301 333 G C 0.917 175.585 174.900 -0.387 0.000 1.233 333 G CA 0.452 45.323 45.100 -0.381 0.000 0.993 333 G HN 0.296 nan 8.290 nan 0.000 0.553 334 R N 2.406 122.958 120.500 0.086 0.000 2.328 334 R HA 0.178 4.518 4.340 0.000 0.000 0.207 334 R C 2.072 178.434 176.300 0.103 0.000 1.056 334 R CA 1.476 57.722 56.100 0.244 0.000 1.016 334 R CB -0.787 29.655 30.300 0.237 0.000 0.872 334 R HN 1.856 nan 8.270 nan 0.000 0.471 335 G N 0.716 109.537 108.800 0.034 0.000 2.583 335 G HA2 -0.347 3.613 3.960 0.000 0.000 0.292 335 G HA3 -0.347 3.613 3.960 0.000 0.000 0.292 335 G C -0.259 174.809 174.900 0.279 0.000 1.203 335 G CA 0.065 45.257 45.100 0.153 0.000 0.987 335 G HN 0.307 nan 8.290 nan 0.000 0.554 336 V N 1.201 121.301 119.914 0.310 0.000 2.769 336 V HA 0.830 4.950 4.120 0.000 0.000 0.312 336 V C 0.226 176.419 176.094 0.166 0.000 1.061 336 V CA -0.062 62.370 62.300 0.221 0.000 0.931 336 V CB 1.741 33.670 31.823 0.176 0.000 1.010 336 V HN 1.079 nan 8.190 nan 0.000 0.433 337 R N 5.474 126.069 120.500 0.158 0.000 2.387 337 R HA 0.644 4.984 4.340 0.000 0.000 0.314 337 R C -1.676 174.710 176.300 0.144 0.000 0.958 337 R CA -0.668 55.487 56.100 0.092 0.000 0.846 337 R CB 1.379 31.712 30.300 0.055 0.000 1.147 337 R HN 0.811 nan 8.270 nan 0.000 0.447 338 L N 5.118 126.410 121.223 0.116 0.000 2.307 338 L HA 0.463 4.803 4.340 0.000 0.000 0.284 338 L C -1.071 175.927 176.870 0.213 0.000 1.023 338 L CA -0.829 54.183 54.840 0.287 0.000 0.810 338 L CB 1.221 43.511 42.059 0.385 0.000 1.231 338 L HN 0.601 nan 8.230 nan 0.000 0.423 339 Y N 1.746 122.246 120.300 0.334 0.000 2.468 339 Y HA 0.369 4.919 4.550 0.000 0.000 0.342 339 Y C -0.672 175.315 175.900 0.145 0.000 1.021 339 Y CA -0.531 57.712 58.100 0.238 0.000 1.079 339 Y CB 1.892 40.493 38.460 0.235 0.000 1.226 339 Y HN 0.313 nan 8.280 nan 0.000 0.460 340 Y N 4.317 124.555 120.300 -0.104 0.000 2.787 340 Y HA 0.459 5.009 4.550 0.000 0.000 0.352 340 Y C -1.423 174.417 175.900 -0.099 0.000 1.027 340 Y CA -1.806 56.060 58.100 -0.391 0.000 1.219 340 Y CB 0.097 37.821 38.460 -1.226 0.000 1.110 340 Y HN 0.399 nan 8.280 nan 0.000 0.614 341 I N 4.467 125.060 120.570 0.039 0.000 2.297 341 I HA 0.401 4.571 4.170 0.000 0.000 0.291 341 I C 1.127 177.186 176.117 -0.097 0.000 1.033 341 I CA 0.457 61.745 61.300 -0.019 0.000 1.253 341 I CB 0.492 38.520 38.000 0.047 0.000 1.396 341 I HN 0.776 nan 8.210 nan 0.000 0.476 342 G N 6.154 114.827 108.800 -0.211 0.000 2.687 342 G HA2 -0.268 3.692 3.960 0.000 0.000 0.303 342 G HA3 -0.268 3.692 3.960 0.000 0.000 0.303 342 G C 0.698 175.425 174.900 -0.288 0.000 1.209 342 G CA 0.214 45.209 45.100 -0.175 0.000 0.968 342 G HN 1.002 nan 8.290 nan 0.000 0.549 343 G N 0.637 109.367 108.800 -0.116 0.000 4.238 343 G HA2 0.592 4.553 3.960 0.000 0.000 0.292 343 G HA3 0.592 4.553 3.960 0.000 0.000 0.292 343 G C -0.022 174.968 174.900 0.150 0.000 1.036 343 G CA 0.894 45.998 45.100 0.006 0.000 0.812 343 G HN 0.712 nan 8.290 nan 0.000 0.489 344 E N -0.614 119.652 120.200 0.111 0.000 2.392 344 E HA 0.658 5.008 4.350 0.000 0.000 0.269 344 E C -1.364 175.374 176.600 0.231 0.000 0.924 344 E CA -0.935 55.542 56.400 0.129 0.000 0.784 344 E CB 3.179 32.861 29.700 -0.031 0.000 1.292 344 E HN -0.051 nan 8.360 nan 0.000 0.447 345 V N 1.981 121.936 119.914 0.067 0.000 2.588 345 V HA 0.470 4.590 4.120 0.000 0.000 0.304 345 V C -1.262 174.781 176.094 -0.085 0.000 1.042 345 V CA -0.746 61.670 62.300 0.193 0.000 0.877 345 V CB 0.827 32.840 31.823 0.318 0.000 0.996 345 V HN 0.495 nan 8.190 nan 0.000 0.425 346 F N 2.128 122.250 119.950 0.288 0.000 2.522 346 F HA 0.851 5.378 4.527 0.000 0.000 0.324 346 F C 0.391 176.384 175.800 0.322 0.000 1.077 346 F CA -0.814 57.341 58.000 0.258 0.000 0.944 346 F CB 2.061 41.157 39.000 0.160 0.000 1.175 346 F HN 0.540 nan 8.300 nan 0.000 0.468 347 A N 1.930 124.999 122.820 0.415 0.000 2.318 347 A HA 0.612 4.932 4.320 0.000 0.000 0.317 347 A C -0.921 176.840 177.584 0.295 0.000 1.159 347 A CA -0.538 51.693 52.037 0.323 0.000 0.799 347 A CB 0.978 20.109 19.000 0.219 0.000 1.194 347 A HN 0.786 nan 8.150 nan 0.000 0.479 348 E N 1.596 121.975 120.200 0.298 0.000 2.187 348 E HA 0.368 4.718 4.350 0.000 0.000 0.268 348 E C -1.182 175.524 176.600 0.177 0.000 0.896 348 E CA -0.537 56.008 56.400 0.242 0.000 0.766 348 E CB 1.527 31.415 29.700 0.314 0.000 1.142 348 E HN 0.684 nan 8.360 nan 0.000 0.408 349 C N 6.920 126.299 119.300 0.131 0.000 2.252 349 C HA 0.246 4.706 4.460 0.000 0.000 0.342 349 C C 1.106 176.167 174.990 0.117 0.000 1.110 349 C CA -0.514 58.570 59.018 0.110 0.000 1.581 349 C CB -1.566 26.210 27.740 0.060 0.000 2.087 349 C HN 0.769 nan 8.230 nan 0.000 0.500 350 L N 4.284 125.589 121.223 0.137 0.000 2.418 350 L HA 0.148 4.488 4.340 0.000 0.000 0.218 350 L C 1.774 178.719 176.870 0.124 0.000 1.125 350 L CA 1.053 55.970 54.840 0.129 0.000 0.835 350 L CB -0.787 41.354 42.059 0.137 0.000 0.953 350 L HN 0.697 nan 8.230 nan 0.000 0.454 351 S N -0.417 115.363 115.700 0.134 0.000 2.580 351 S HA 0.022 4.492 4.470 0.000 0.000 0.274 351 S C 0.859 175.527 174.600 0.113 0.000 1.329 351 S CA -0.581 57.695 58.200 0.127 0.000 1.036 351 S CB 0.491 63.794 63.200 0.172 0.000 0.919 351 S HN 0.212 nan 8.310 nan 0.000 0.515 352 D N 2.335 122.801 120.400 0.109 0.000 2.371 352 D HA 0.133 4.773 4.640 0.000 0.000 0.234 352 D C -0.219 176.148 176.300 0.111 0.000 1.049 352 D CA 0.548 54.609 54.000 0.103 0.000 0.907 352 D CB 0.101 40.963 40.800 0.103 0.000 0.891 352 D HN 0.290 nan 8.370 nan 0.000 0.531 353 S N -0.236 115.541 115.700 0.127 0.000 2.542 353 S HA 0.649 5.119 4.470 0.000 0.000 0.293 353 S C -0.010 174.654 174.600 0.106 0.000 1.089 353 S CA -0.901 57.376 58.200 0.128 0.000 0.961 353 S CB 2.480 65.779 63.200 0.166 0.000 1.062 353 S HN 0.191 nan 8.310 nan 0.000 0.483 354 A N 2.246 125.101 122.820 0.058 0.000 2.475 354 A HA 0.543 4.863 4.320 0.000 0.000 0.239 354 A C 0.194 177.720 177.584 -0.097 0.000 1.087 354 A CA -0.179 51.800 52.037 -0.097 0.000 0.779 354 A CB -0.390 18.444 19.000 -0.277 0.000 1.036 354 A HN 0.851 nan 8.150 nan 0.000 0.506 355 I N -2.826 117.571 120.570 -0.287 0.000 2.740 355 I HA 0.812 4.982 4.170 0.000 0.000 0.303 355 I C -1.467 174.361 176.117 -0.481 0.000 1.044 355 I CA -0.858 60.331 61.300 -0.184 0.000 1.064 355 I CB 2.057 39.979 38.000 -0.131 0.000 1.249 355 I HN 0.375 nan 8.210 nan 0.000 0.433 356 F N 3.645 123.590 119.950 -0.008 0.000 2.507 356 F HA 0.655 5.182 4.527 0.000 0.000 0.328 356 F C -0.236 175.577 175.800 0.023 0.000 1.136 356 F CA -0.840 57.137 58.000 -0.038 0.000 0.930 356 F CB 2.021 40.951 39.000 -0.117 0.000 1.166 356 F HN 0.140 nan 8.300 nan 0.000 0.436 357 V N 2.785 122.749 119.914 0.084 0.000 2.667 357 V HA 0.504 4.624 4.120 0.000 0.000 0.308 357 V C -0.630 175.508 176.094 0.072 0.000 1.048 357 V CA -0.849 61.530 62.300 0.133 0.000 0.928 357 V CB 1.941 33.835 31.823 0.118 0.000 1.004 357 V HN 0.754 nan 8.190 nan 0.000 0.444 358 Q N 2.236 122.146 119.800 0.182 0.000 2.558 358 Q HA 0.436 4.777 4.340 0.000 0.000 0.252 358 Q C -1.044 175.069 176.000 0.188 0.000 1.015 358 Q CA -0.057 55.843 55.803 0.162 0.000 0.720 358 Q CB 1.439 30.340 28.738 0.272 0.000 1.215 358 Q HN 0.761 nan 8.270 nan 0.000 0.500 359 S N 4.303 120.105 115.700 0.170 0.000 2.594 359 S HA 0.409 4.879 4.470 0.000 0.000 0.322 359 S C -2.085 172.606 174.600 0.151 0.000 1.085 359 S CA -1.801 56.499 58.200 0.167 0.000 1.116 359 S CB 1.187 64.490 63.200 0.171 0.000 0.979 359 S HN 0.505 nan 8.310 nan 0.000 0.465 360 P HA -0.162 nan 4.420 nan 0.000 0.216 360 P C 1.604 178.953 177.300 0.082 0.000 1.153 360 P CA 0.843 64.017 63.100 0.123 0.000 0.858 360 P CB 0.067 31.844 31.700 0.128 0.000 0.789 361 N N -0.696 118.074 118.700 0.116 0.000 2.104 361 N HA -0.192 4.548 4.740 0.000 0.000 0.190 361 N C 1.770 177.207 175.510 -0.121 0.000 1.024 361 N CA 1.534 54.605 53.050 0.035 0.000 0.853 361 N CB -0.731 37.818 38.487 0.104 0.000 1.008 361 N HN 0.162 nan 8.380 nan 0.000 0.424 362 C N 1.030 120.274 119.300 -0.094 0.000 2.518 362 C HA 0.078 4.538 4.460 0.000 0.000 0.279 362 C C 2.444 177.199 174.990 -0.393 0.000 1.279 362 C CA 0.657 59.515 59.018 -0.267 0.000 1.703 362 C CB -1.443 26.261 27.740 -0.061 0.000 2.072 362 C HN 0.432 nan 8.230 nan 0.000 0.487 363 N N 0.816 119.471 118.700 -0.075 0.000 2.094 363 N HA -0.216 4.524 4.740 0.000 0.000 0.191 363 N C 1.781 177.184 175.510 -0.177 0.000 1.023 363 N CA 1.910 54.991 53.050 0.051 0.000 0.857 363 N CB -0.789 37.843 38.487 0.242 0.000 1.013 363 N HN 0.800 nan 8.380 nan 0.000 0.426 364 Q N 0.740 120.446 119.800 -0.156 0.000 2.079 364 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 364 Q C 2.068 177.892 176.000 -0.295 0.000 0.974 364 Q CA 1.030 56.733 55.803 -0.165 0.000 0.840 364 Q CB -0.006 28.673 28.738 -0.097 0.000 0.898 364 Q HN 0.260 nan 8.270 nan 0.000 0.430 365 R N -0.769 119.463 120.500 -0.447 0.000 2.211 365 R HA -0.173 4.167 4.340 0.000 0.000 0.240 365 R C 0.553 176.541 176.300 -0.519 0.000 1.144 365 R CA 1.546 57.321 56.100 -0.543 0.000 0.992 365 R CB 0.003 29.826 30.300 -0.795 0.000 0.869 365 R HN 0.502 nan 8.270 nan 0.000 0.462 366 Y N -1.722 118.222 120.300 -0.594 0.000 2.557 366 Y HA 0.255 4.805 4.550 0.000 0.000 0.247 366 Y C 0.953 176.366 175.900 -0.811 0.000 1.164 366 Y CA -0.302 57.280 58.100 -0.863 0.000 1.218 366 Y CB 1.448 38.889 38.460 -1.698 0.000 1.210 366 Y HN 0.218 nan 8.280 nan 0.000 0.529 367 G N 0.735 109.304 108.800 -0.385 0.000 2.298 367 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 367 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 367 G C -0.747 174.177 174.900 0.041 0.000 1.075 367 G CA -0.281 44.730 45.100 -0.149 0.000 0.960 367 G HN 0.255 nan 8.290 nan 0.000 0.502 368 W N -0.142 121.206 121.300 0.080 0.000 2.666 368 W HA 0.504 5.164 4.660 0.000 0.000 0.334 368 W C 0.659 177.242 176.519 0.107 0.000 1.051 368 W CA -2.053 55.349 57.345 0.096 0.000 1.224 368 W CB 0.558 30.081 29.460 0.105 0.000 1.405 368 W HN 0.312 nan 8.180 nan 0.000 0.513 369 H N 4.475 123.689 119.070 0.241 0.000 3.231 369 H HA -0.076 4.480 4.556 0.000 0.000 0.280 369 H C -1.348 174.065 175.328 0.143 0.000 0.901 369 H CA -0.004 56.128 56.048 0.140 0.000 1.414 369 H CB 0.478 30.294 29.762 0.091 0.000 1.433 369 H HN -0.010 nan 8.280 nan 0.000 0.549 370 P HA -0.204 nan 4.420 nan 0.000 0.221 370 P C 0.495 177.961 177.300 0.278 0.000 1.151 370 P CA 2.363 65.569 63.100 0.178 0.000 0.843 370 P CB 0.072 31.807 31.700 0.058 0.000 0.778 371 A N -1.813 121.295 122.820 0.479 0.000 2.476 371 A HA 0.157 4.477 4.320 0.000 0.000 0.263 371 A C 0.606 178.244 177.584 0.090 0.000 1.342 371 A CA 0.178 52.367 52.037 0.254 0.000 0.926 371 A CB -0.988 18.125 19.000 0.188 0.000 1.019 371 A HN 0.061 nan 8.150 nan 0.000 0.515 372 T N 0.529 115.164 114.554 0.135 0.000 2.901 372 T HA 0.369 4.719 4.350 0.000 0.000 0.301 372 T C -0.049 174.601 174.700 -0.083 0.000 1.012 372 T CA 0.212 62.322 62.100 0.017 0.000 1.135 372 T CB 1.256 70.212 68.868 0.147 0.000 0.936 372 T HN 0.037 nan 8.240 nan 0.000 0.539 373 V N 3.445 123.208 119.914 -0.252 0.000 2.347 373 V HA 0.253 4.373 4.120 0.000 0.000 0.280 373 V C 0.205 176.185 176.094 -0.190 0.000 1.021 373 V CA -0.903 61.169 62.300 -0.379 0.000 0.847 373 V CB 0.947 32.261 31.823 -0.849 0.000 0.990 373 V HN 1.038 nan 8.190 nan 0.000 0.444 374 C N 5.181 124.429 119.300 -0.086 0.000 2.369 374 C HA 0.424 4.884 4.460 0.000 0.000 0.358 374 C C 0.522 175.468 174.990 -0.075 0.000 1.274 374 C CA -0.887 58.101 59.018 -0.050 0.000 1.935 374 C CB 0.396 28.186 27.740 0.083 0.000 2.431 374 C HN 0.889 nan 8.230 nan 0.000 0.545 375 K N 3.370 123.700 120.400 -0.116 0.000 2.227 375 K HA 0.557 4.877 4.320 0.000 0.000 0.280 375 K C -0.982 175.464 176.600 -0.258 0.000 1.041 375 K CA -0.215 55.865 56.287 -0.346 0.000 0.905 375 K CB 0.415 32.783 32.500 -0.219 0.000 1.068 375 K HN 0.702 nan 8.250 nan 0.000 0.470 376 I N 7.524 127.900 120.570 -0.325 0.000 2.371 376 I HA 0.250 4.420 4.170 0.000 0.000 0.282 376 I C -2.201 173.820 176.117 -0.161 0.000 1.031 376 I CA -2.647 58.561 61.300 -0.153 0.000 1.180 376 I CB 1.375 39.331 38.000 -0.072 0.000 1.336 376 I HN 0.448 nan 8.210 nan 0.000 0.467 377 P HA 0.136 nan 4.420 nan 0.000 0.271 377 P C -2.469 174.823 177.300 -0.015 0.000 1.233 377 P CA -1.107 61.957 63.100 -0.061 0.000 0.789 377 P CB -0.175 31.508 31.700 -0.028 0.000 0.951 378 P HA 0.002 nan 4.420 nan 0.000 0.262 378 P C 1.012 178.338 177.300 0.044 0.000 1.182 378 P CA 1.672 64.797 63.100 0.041 0.000 0.761 378 P CB -0.102 31.628 31.700 0.051 0.000 0.795 379 G N 1.283 110.118 108.800 0.058 0.000 2.284 379 G HA2 -0.282 3.678 3.960 0.000 0.000 0.247 379 G HA3 -0.282 3.678 3.960 0.000 0.000 0.247 379 G C 0.448 175.382 174.900 0.057 0.000 1.012 379 G CA 0.031 45.166 45.100 0.059 0.000 0.618 379 G HN 0.636 nan 8.290 nan 0.000 0.521 380 C N 1.296 120.625 119.300 0.049 0.000 2.480 380 C HA 0.707 5.167 4.460 0.000 0.000 0.358 380 C C 0.690 175.728 174.990 0.080 0.000 1.309 380 C CA 0.309 59.358 59.018 0.052 0.000 2.465 380 C CB 0.694 28.453 27.740 0.032 0.000 2.379 380 C HN 1.011 nan 8.230 nan 0.000 0.642 381 N N -0.365 118.393 118.700 0.097 0.000 2.774 381 N HA 0.816 5.556 4.740 0.000 0.000 0.264 381 N C -1.503 174.115 175.510 0.180 0.000 1.415 381 N CA -0.761 52.379 53.050 0.151 0.000 0.815 381 N CB 1.149 39.724 38.487 0.146 0.000 1.514 381 N HN 0.575 nan 8.380 nan 0.000 0.523 382 L N -1.326 120.049 121.223 0.253 0.000 2.591 382 L HA 0.452 4.792 4.340 0.000 0.000 0.257 382 L C -1.368 175.647 176.870 0.242 0.000 0.935 382 L CA -0.579 54.408 54.840 0.246 0.000 0.873 382 L CB 2.072 44.247 42.059 0.192 0.000 1.397 382 L HN 0.799 nan 8.230 nan 0.000 0.414 383 K N 3.789 124.276 120.400 0.144 0.000 2.278 383 K HA 0.214 4.534 4.320 0.000 0.000 0.289 383 K C 0.498 177.032 176.600 -0.110 0.000 1.080 383 K CA -0.229 55.899 56.287 -0.265 0.000 0.934 383 K CB 0.403 32.736 32.500 -0.279 0.000 1.093 383 K HN 0.675 nan 8.250 nan 0.000 0.459 384 I N 4.674 125.210 120.570 -0.057 0.000 2.617 384 I HA 0.035 4.205 4.170 0.000 0.000 0.256 384 I C 0.125 176.332 176.117 0.151 0.000 1.167 384 I CA 0.706 62.056 61.300 0.083 0.000 1.469 384 I CB -0.203 37.888 38.000 0.151 0.000 1.098 384 I HN 0.530 nan 8.210 nan 0.000 0.436 385 F N -0.006 119.882 119.950 -0.104 0.000 2.654 385 F HA 0.443 4.970 4.527 0.000 0.000 0.308 385 F C -0.883 174.880 175.800 -0.062 0.000 1.108 385 F CA -1.072 56.899 58.000 -0.049 0.000 0.957 385 F CB 1.212 40.225 39.000 0.021 0.000 1.309 385 F HN -0.224 nan 8.300 nan 0.000 0.446 386 N N 4.262 122.481 118.700 -0.802 0.000 2.519 386 N HA 0.205 4.945 4.740 0.000 0.000 0.286 386 N C -0.450 174.729 175.510 -0.551 0.000 1.079 386 N CA -0.312 52.453 53.050 -0.475 0.000 0.878 386 N CB 1.142 39.442 38.487 -0.312 0.000 1.375 386 N HN 0.722 nan 8.380 nan 0.000 0.514 387 N N 1.888 120.561 118.700 -0.045 0.000 2.043 387 N HA -0.163 4.577 4.740 0.000 0.000 0.193 387 N C 1.220 176.819 175.510 0.148 0.000 1.037 387 N CA 1.329 54.558 53.050 0.299 0.000 0.851 387 N CB 0.118 38.946 38.487 0.568 0.000 1.027 387 N HN 0.652 nan 8.380 nan 0.000 0.422 388 Q N 1.224 121.036 119.800 0.020 0.000 2.096 388 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 388 Q C 1.869 177.828 176.000 -0.069 0.000 0.982 388 Q CA 1.150 56.924 55.803 -0.047 0.000 0.850 388 Q CB -0.290 28.414 28.738 -0.056 0.000 0.901 388 Q HN 0.546 nan 8.270 nan 0.000 0.422 389 E N -0.426 119.718 120.200 -0.093 0.000 2.058 389 E HA -0.195 4.155 4.350 0.000 0.000 0.194 389 E C 1.768 178.330 176.600 -0.063 0.000 0.997 389 E CA 1.155 57.490 56.400 -0.108 0.000 0.801 389 E CB -0.281 29.318 29.700 -0.169 0.000 0.746 389 E HN 0.242 nan 8.360 nan 0.000 0.450 390 F N 1.476 121.333 119.950 -0.155 0.000 2.102 390 F HA -0.181 4.346 4.527 0.000 0.000 0.298 390 F C 2.214 178.038 175.800 0.041 0.000 1.105 390 F CA 1.466 59.459 58.000 -0.012 0.000 1.239 390 F CB -0.593 38.501 39.000 0.157 0.000 0.991 390 F HN -0.047 nan 8.300 nan 0.000 0.474 391 A N 0.550 123.285 122.820 -0.140 0.000 1.917 391 A HA -0.158 4.162 4.320 0.000 0.000 0.219 391 A C 2.444 179.855 177.584 -0.288 0.000 1.182 391 A CA 2.255 54.124 52.037 -0.281 0.000 0.633 391 A CB -1.650 17.195 19.000 -0.259 0.000 0.819 391 A HN 0.568 nan 8.150 nan 0.000 0.448 392 A N -0.636 122.059 122.820 -0.208 0.000 1.873 392 A HA 0.000 4.320 4.320 0.000 0.000 0.215 392 A C 2.117 179.593 177.584 -0.181 0.000 1.186 392 A CA 1.691 53.627 52.037 -0.167 0.000 0.616 392 A CB -0.641 18.286 19.000 -0.123 0.000 0.823 392 A HN 0.803 nan 8.150 nan 0.000 0.442 393 L N -0.619 120.479 121.223 -0.207 0.000 2.079 393 L HA -0.116 4.224 4.340 0.000 0.000 0.210 393 L C 2.163 178.890 176.870 -0.238 0.000 1.081 393 L CA 2.007 56.737 54.840 -0.184 0.000 0.752 393 L CB -0.658 41.319 42.059 -0.138 0.000 0.896 393 L HN 0.354 nan 8.230 nan 0.000 0.433 394 L N -0.384 120.595 121.223 -0.406 0.000 2.141 394 L HA -0.010 4.330 4.340 0.000 0.000 0.209 394 L C 2.390 179.145 176.870 -0.192 0.000 1.094 394 L CA 1.900 56.525 54.840 -0.358 0.000 0.763 394 L CB -0.974 40.783 42.059 -0.504 0.000 0.908 394 L HN 0.278 nan 8.230 nan 0.000 0.437 395 A N -0.170 122.544 122.820 -0.177 0.000 1.840 395 A HA -0.206 4.114 4.320 0.000 0.000 0.214 395 A C 1.966 179.500 177.584 -0.083 0.000 1.198 395 A CA 1.247 53.215 52.037 -0.115 0.000 0.608 395 A CB -0.796 18.135 19.000 -0.115 0.000 0.839 395 A HN 0.698 nan 8.150 nan 0.000 0.443 396 Q N -0.168 119.581 119.800 -0.084 0.000 2.452 396 Q HA 0.135 4.475 4.340 0.000 0.000 0.214 396 Q C 0.736 176.707 176.000 -0.048 0.000 0.966 396 Q CA 1.031 56.799 55.803 -0.059 0.000 0.964 396 Q CB -0.159 28.545 28.738 -0.058 0.000 0.992 396 Q HN 0.413 nan 8.270 nan 0.000 0.517 397 S N 0.206 115.874 115.700 -0.053 0.000 2.524 397 S HA 0.000 4.470 4.470 0.000 0.000 0.222 397 S C 1.674 176.264 174.600 -0.016 0.000 1.040 397 S CA 0.394 58.573 58.200 -0.035 0.000 0.915 397 S CB 0.572 63.743 63.200 -0.048 0.000 0.831 397 S HN 0.485 nan 8.310 nan 0.000 0.492 398 V N 1.493 121.396 119.914 -0.019 0.000 2.982 398 V HA -0.112 4.008 4.120 0.000 0.000 0.265 398 V C 0.913 177.014 176.094 0.011 0.000 1.122 398 V CA 1.776 64.077 62.300 0.002 0.000 1.143 398 V CB -1.272 30.549 31.823 -0.003 0.000 0.726 398 V HN 0.457 nan 8.190 nan 0.000 0.507 399 N N -0.208 118.493 118.700 0.002 0.000 2.353 399 N HA 0.073 4.813 4.740 0.000 0.000 0.185 399 N C 1.569 177.087 175.510 0.013 0.000 1.098 399 N CA 0.462 53.515 53.050 0.006 0.000 0.872 399 N CB 0.063 38.548 38.487 -0.004 0.000 0.970 399 N HN 0.616 nan 8.380 nan 0.000 0.467 400 Q N 0.177 119.987 119.800 0.016 0.000 2.281 400 Q HA 0.239 4.580 4.340 0.000 0.000 0.215 400 Q C 0.414 176.440 176.000 0.043 0.000 0.867 400 Q CA -0.135 55.682 55.803 0.023 0.000 0.940 400 Q CB 1.387 30.135 28.738 0.016 0.000 1.111 400 Q HN 0.273 nan 8.270 nan 0.000 0.513 401 G N 0.425 109.261 108.800 0.059 0.000 2.603 401 G HA2 -0.273 3.687 3.960 0.000 0.000 0.686 401 G HA3 -0.273 3.687 3.960 0.000 0.000 0.686 401 G C -0.268 174.719 174.900 0.145 0.000 1.286 401 G CA -0.416 44.747 45.100 0.104 0.000 0.871 401 G HN 0.153 nan 8.290 nan 0.000 0.568 402 F N 0.526 120.501 119.950 0.041 0.000 2.043 402 F HA -0.132 4.395 4.527 0.000 0.000 0.297 402 F C 2.660 178.510 175.800 0.083 0.000 1.121 402 F CA 2.967 61.005 58.000 0.063 0.000 1.199 402 F CB -0.030 39.000 39.000 0.049 0.000 0.968 402 F HN 0.882 nan 8.300 nan 0.000 0.478 403 E N 0.365 120.683 120.200 0.197 0.000 2.055 403 E HA -0.376 3.974 4.350 0.000 0.000 0.209 403 E C 2.226 178.846 176.600 0.034 0.000 1.036 403 E CA 1.655 58.107 56.400 0.086 0.000 0.849 403 E CB -0.581 29.169 29.700 0.084 0.000 0.767 403 E HN 0.482 nan 8.360 nan 0.000 0.461 404 A N 0.470 123.312 122.820 0.036 0.000 1.917 404 A HA -0.206 4.115 4.320 0.000 0.000 0.219 404 A C 2.483 180.072 177.584 0.008 0.000 1.182 404 A CA 2.079 54.131 52.037 0.025 0.000 0.633 404 A CB -0.866 18.147 19.000 0.021 0.000 0.819 404 A HN 0.277 nan 8.150 nan 0.000 0.448 405 V N -1.732 118.160 119.914 -0.037 0.000 2.307 405 V HA -0.258 3.862 4.120 0.000 0.000 0.245 405 V C 2.338 178.385 176.094 -0.079 0.000 1.045 405 V CA 1.978 64.237 62.300 -0.068 0.000 1.024 405 V CB -1.121 30.634 31.823 -0.113 0.000 0.651 405 V HN 0.690 nan 8.190 nan 0.000 0.449 406 Y N 1.347 121.450 120.300 -0.329 0.000 2.193 406 Y HA -0.289 4.261 4.550 0.000 0.000 0.285 406 Y C 2.489 178.323 175.900 -0.109 0.000 1.166 406 Y CA 1.897 59.825 58.100 -0.288 0.000 1.181 406 Y CB -0.239 38.003 38.460 -0.365 0.000 0.976 406 Y HN 0.341 nan 8.280 nan 0.000 0.520 407 Q N -0.249 119.652 119.800 0.168 0.000 2.482 407 Q HA -0.012 4.328 4.340 0.000 0.000 0.209 407 Q C 1.535 177.581 176.000 0.077 0.000 0.961 407 Q CA 0.378 56.265 55.803 0.139 0.000 0.945 407 Q CB -0.026 28.787 28.738 0.126 0.000 1.012 407 Q HN 0.528 nan 8.270 nan 0.000 0.515 408 L N 0.753 122.014 121.223 0.064 0.000 2.627 408 L HA -0.032 4.308 4.340 0.000 0.000 0.233 408 L C 2.033 178.977 176.870 0.124 0.000 1.144 408 L CA 0.545 55.477 54.840 0.153 0.000 0.892 408 L CB -0.243 41.934 42.059 0.198 0.000 1.039 408 L HN 0.311 nan 8.230 nan 0.000 0.442 409 T N -3.908 110.631 114.554 -0.026 0.000 2.942 409 T HA -0.108 4.242 4.350 0.000 0.000 0.265 409 T C 1.932 176.568 174.700 -0.106 0.000 1.062 409 T CA 0.337 62.360 62.100 -0.128 0.000 1.139 409 T CB -0.100 68.614 68.868 -0.258 0.000 0.883 409 T HN 0.264 nan 8.240 nan 0.000 0.468 410 R N 0.293 120.779 120.500 -0.023 0.000 2.148 410 R HA 0.171 4.511 4.340 0.000 0.000 0.227 410 R C 2.376 178.696 176.300 0.032 0.000 1.103 410 R CA 1.027 57.136 56.100 0.015 0.000 0.983 410 R CB -0.341 29.993 30.300 0.058 0.000 0.874 410 R HN 0.314 nan 8.270 nan 0.000 0.451 411 M N -0.424 119.211 119.600 0.060 0.000 2.319 411 M HA -0.100 4.380 4.480 0.000 0.000 0.265 411 M C 1.666 177.938 176.300 -0.048 0.000 1.068 411 M CA 1.053 56.417 55.300 0.107 0.000 1.118 411 M CB -0.312 32.459 32.600 0.286 0.000 1.395 411 M HN 0.220 nan 8.290 nan 0.000 0.435 412 C N 0.860 120.032 119.300 -0.213 0.000 2.626 412 C HA 0.092 4.552 4.460 0.000 0.000 0.266 412 C C 1.495 176.315 174.990 -0.283 0.000 1.317 412 C CA 0.023 58.799 59.018 -0.402 0.000 1.716 412 C CB -1.429 26.053 27.740 -0.430 0.000 1.819 412 C HN 0.534 nan 8.230 nan 0.000 0.578 413 T N -0.809 113.673 114.554 -0.121 0.000 2.841 413 T HA 0.770 5.120 4.350 0.000 0.000 0.283 413 T C -0.968 173.767 174.700 0.059 0.000 1.000 413 T CA -0.394 61.722 62.100 0.027 0.000 0.977 413 T CB 1.346 70.284 68.868 0.117 0.000 0.979 413 T HN 0.184 nan 8.240 nan 0.000 0.446 414 I N 2.232 122.851 120.570 0.082 0.000 2.582 414 I HA 0.535 4.705 4.170 0.000 0.000 0.292 414 I C -0.102 176.106 176.117 0.152 0.000 1.066 414 I CA -1.122 60.248 61.300 0.116 0.000 1.053 414 I CB 2.476 40.535 38.000 0.097 0.000 1.241 414 I HN 0.534 nan 8.210 nan 0.000 0.421 415 R N 6.032 126.656 120.500 0.208 0.000 2.494 415 R HA 0.762 5.102 4.340 0.000 0.000 0.305 415 R C -1.115 175.385 176.300 0.334 0.000 0.959 415 R CA -0.600 55.651 56.100 0.251 0.000 0.864 415 R CB 2.305 32.718 30.300 0.188 0.000 1.159 415 R HN 0.525 nan 8.270 nan 0.000 0.446 416 M N 0.806 120.562 119.600 0.260 0.000 2.530 416 M HA 0.380 4.860 4.480 0.000 0.000 0.307 416 M C -0.653 175.741 176.300 0.157 0.000 1.161 416 M CA -0.699 54.723 55.300 0.202 0.000 0.903 416 M CB 2.606 35.200 32.600 -0.009 0.000 1.711 416 M HN 0.456 nan 8.290 nan 0.000 0.451 417 S N 1.623 117.461 115.700 0.229 0.000 2.532 417 S HA 0.719 5.189 4.470 0.000 0.000 0.299 417 S C -1.376 173.299 174.600 0.125 0.000 1.105 417 S CA -0.605 57.726 58.200 0.218 0.000 1.018 417 S CB 0.690 64.099 63.200 0.348 0.000 1.021 417 S HN 0.450 nan 8.310 nan 0.000 0.483 418 F N 4.515 124.628 119.950 0.270 0.000 2.394 418 F HA 0.402 4.929 4.527 0.000 0.000 0.340 418 F C 1.515 177.438 175.800 0.205 0.000 1.105 418 F CA -0.070 58.058 58.000 0.214 0.000 1.124 418 F CB 1.150 40.231 39.000 0.136 0.000 1.145 418 F HN 0.493 nan 8.300 nan 0.000 0.505 419 V N -0.638 119.522 119.914 0.411 0.000 0.465 419 V HA -0.396 3.724 4.120 0.000 0.000 0.092 419 V C 0.326 176.563 176.094 0.239 0.000 2.474 419 V CA 1.698 64.176 62.300 0.297 0.000 3.680 419 V CB -1.326 30.614 31.823 0.196 0.000 0.959 419 V HN 0.719 nan 8.190 nan 0.000 1.006 420 K N 1.545 121.998 120.400 0.088 0.000 2.185 420 K HA 0.630 4.950 4.320 0.000 0.000 0.269 420 K C 0.245 176.388 176.600 -0.762 0.000 0.987 420 K CA 0.586 56.731 56.287 -0.236 0.000 0.865 420 K CB 1.578 33.994 32.500 -0.140 0.000 1.090 420 K HN 0.526 nan 8.250 nan 0.000 0.450 421 G N 1.777 109.527 108.800 -1.749 0.000 2.477 421 G HA2 0.521 4.481 3.960 0.000 0.000 0.304 421 G HA3 0.521 4.481 3.960 0.000 0.000 0.304 421 G C -0.950 173.197 174.900 -1.256 0.000 1.175 421 G CA -0.627 42.884 45.100 -2.648 0.000 0.907 421 G HN 0.726 nan 8.290 nan 0.000 0.509 422 W N -0.371 120.421 121.300 -0.846 0.000 3.039 422 W HA 0.743 5.403 4.660 0.000 0.000 0.354 422 W C 0.362 176.849 176.519 -0.053 0.000 1.206 422 W CA -0.531 56.612 57.345 -0.337 0.000 1.134 422 W CB 0.555 29.825 29.460 -0.317 0.000 1.493 422 W HN 1.765 nan 8.180 nan 0.000 0.591 423 G N 0.571 109.393 108.800 0.037 0.000 2.681 423 G HA2 0.340 4.300 3.960 0.000 0.000 0.220 423 G HA3 0.340 4.300 3.960 0.000 0.000 0.220 423 G C 0.115 174.990 174.900 -0.042 0.000 1.353 423 G CA 0.181 45.219 45.100 -0.103 0.000 0.872 423 G HN 2.004 nan 8.290 nan 0.000 0.557 424 A N -0.958 121.797 122.820 -0.109 0.000 2.567 424 A HA 0.484 4.804 4.320 0.000 0.000 0.236 424 A C 1.554 179.043 177.584 -0.158 0.000 1.088 424 A CA 2.179 54.145 52.037 -0.118 0.000 0.776 424 A CB 0.003 18.915 19.000 -0.147 0.000 1.033 424 A HN 2.163 nan 8.150 nan 0.000 0.513 425 E N -2.288 117.778 120.200 -0.224 0.000 4.129 425 E HA -0.236 4.114 4.350 0.000 0.000 0.360 425 E C -0.930 175.277 176.600 -0.656 0.000 0.598 425 E CA 2.019 58.164 56.400 -0.425 0.000 1.308 425 E CB -1.230 28.165 29.700 -0.509 0.000 1.777 425 E HN 0.697 nan 8.360 nan 0.000 0.397 426 Y N -0.347 119.892 120.300 -0.103 0.000 2.662 426 Y HA 0.369 4.919 4.550 0.000 0.000 0.335 426 Y C 1.629 177.489 175.900 -0.066 0.000 1.066 426 Y CA -0.128 57.916 58.100 -0.093 0.000 1.116 426 Y CB 0.515 38.895 38.460 -0.133 0.000 1.308 426 Y HN -0.121 nan 8.280 nan 0.000 0.502 427 R N 0.126 120.702 120.500 0.126 0.000 2.100 427 R HA 0.213 4.553 4.340 0.000 0.000 0.220 427 R C -0.179 176.151 176.300 0.050 0.000 1.091 427 R CA 0.412 56.544 56.100 0.053 0.000 0.986 427 R CB -0.082 30.238 30.300 0.034 0.000 0.888 427 R HN 0.433 nan 8.270 nan 0.000 0.444 428 R N 2.116 122.654 120.500 0.062 0.000 2.351 428 R HA 0.041 4.381 4.340 0.000 0.000 0.318 428 R C 0.367 176.723 176.300 0.093 0.000 1.055 428 R CA -0.102 56.018 56.100 0.033 0.000 0.968 428 R CB 0.805 31.098 30.300 -0.012 0.000 0.974 428 R HN 0.325 nan 8.270 nan 0.000 0.439 429 Q N 0.575 120.410 119.800 0.058 0.000 2.396 429 Q HA 0.016 4.356 4.340 0.000 0.000 0.209 429 Q C 0.572 176.651 176.000 0.133 0.000 0.906 429 Q CA 0.754 56.613 55.803 0.092 0.000 0.927 429 Q CB 0.950 29.706 28.738 0.031 0.000 1.069 429 Q HN 0.661 nan 8.270 nan 0.000 0.523 430 T N -3.351 111.192 114.554 -0.019 0.000 2.887 430 T HA 0.387 4.737 4.350 0.000 0.000 0.288 430 T C 0.859 175.153 174.700 -0.675 0.000 1.021 430 T CA -0.640 61.330 62.100 -0.217 0.000 1.000 430 T CB 2.139 70.879 68.868 -0.214 0.000 1.034 430 T HN -0.184 nan 8.240 nan 0.000 0.467 431 V N 2.155 121.311 119.914 -1.263 0.000 2.759 431 V HA -0.105 4.015 4.120 0.000 0.000 0.256 431 V C 2.412 177.525 176.094 -1.635 0.000 1.080 431 V CA 2.568 63.655 62.300 -2.021 0.000 1.101 431 V CB -1.193 29.212 31.823 -2.364 0.000 0.698 431 V HN 1.161 nan 8.190 nan 0.000 0.477 432 T N -3.305 110.633 114.554 -1.028 0.000 3.113 432 T HA -0.029 4.322 4.350 0.000 0.000 0.263 432 T C 1.698 176.239 174.700 -0.265 0.000 1.143 432 T CA 1.194 62.995 62.100 -0.498 0.000 1.090 432 T CB -0.124 68.610 68.868 -0.224 0.000 0.922 432 T HN 0.463 nan 8.240 nan 0.000 0.521 433 S N 1.516 117.012 115.700 -0.341 0.000 2.503 433 S HA 0.093 4.563 4.470 0.000 0.000 0.217 433 S C 1.226 175.730 174.600 -0.160 0.000 0.999 433 S CA 0.248 58.336 58.200 -0.186 0.000 0.914 433 S CB -0.094 63.011 63.200 -0.157 0.000 0.782 433 S HN 0.872 nan 8.310 nan 0.000 0.520 434 T N 0.956 115.353 114.554 -0.262 0.000 2.913 434 T HA 0.267 4.617 4.350 0.000 0.000 0.297 434 T C -2.170 172.556 174.700 0.044 0.000 1.029 434 T CA -1.587 60.432 62.100 -0.135 0.000 1.104 434 T CB 1.025 69.764 68.868 -0.215 0.000 0.964 434 T HN -0.142 nan 8.240 nan 0.000 0.532 435 P HA 0.073 nan 4.420 nan 0.000 0.215 435 P C -0.096 177.295 177.300 0.152 0.000 1.157 435 P CA 0.469 63.627 63.100 0.097 0.000 0.863 435 P CB 0.131 31.878 31.700 0.078 0.000 0.787 436 C N 0.070 119.518 119.300 0.246 0.000 2.383 436 C HA 0.565 5.025 4.460 0.000 0.000 0.330 436 C C -0.725 174.579 174.990 0.523 0.000 1.168 436 C CA -0.737 58.482 59.018 0.336 0.000 1.374 436 C CB 0.166 28.137 27.740 0.385 0.000 2.014 436 C HN 0.395 nan 8.230 nan 0.000 0.439 437 W N 3.993 125.387 121.300 0.157 0.000 3.118 437 W HA 0.846 5.506 4.660 0.000 0.000 0.328 437 W C -1.474 175.145 176.519 0.166 0.000 1.239 437 W CA -1.222 56.178 57.345 0.091 0.000 1.176 437 W CB 0.606 29.958 29.460 -0.180 0.000 1.433 437 W HN 0.638 nan 8.180 nan 0.000 0.562 438 I N -0.636 120.097 120.570 0.272 0.000 3.206 438 I HA 0.765 4.936 4.170 0.000 0.000 0.313 438 I C -1.421 174.798 176.117 0.170 0.000 1.103 438 I CA -1.083 60.309 61.300 0.153 0.000 0.985 438 I CB 2.419 40.564 38.000 0.243 0.000 1.240 438 I HN 0.632 nan 8.210 nan 0.000 0.464 439 E N 2.661 122.910 120.200 0.081 0.000 2.281 439 E HA 0.506 4.856 4.350 0.000 0.000 0.266 439 E C -2.068 174.505 176.600 -0.044 0.000 0.893 439 E CA -0.632 55.804 56.400 0.059 0.000 0.798 439 E CB 1.983 31.689 29.700 0.010 0.000 1.245 439 E HN 0.553 nan 8.360 nan 0.000 0.410 440 L N 3.706 124.926 121.223 -0.005 0.000 2.343 440 L HA 0.420 4.761 4.340 0.000 0.000 0.275 440 L C -0.263 176.617 176.870 0.017 0.000 1.056 440 L CA -0.243 54.557 54.840 -0.067 0.000 0.804 440 L CB 1.255 43.283 42.059 -0.051 0.000 1.203 440 L HN 0.558 nan 8.230 nan 0.000 0.440 441 H N 3.176 122.132 119.070 -0.190 0.000 2.589 441 H HA 0.440 4.996 4.556 0.000 0.000 0.335 441 H C -0.951 174.205 175.328 -0.287 0.000 1.019 441 H CA -0.853 55.067 56.048 -0.214 0.000 1.213 441 H CB 1.485 31.141 29.762 -0.176 0.000 1.472 441 H HN 0.375 nan 8.280 nan 0.000 0.508 442 L N 3.998 125.069 121.223 -0.253 0.000 2.295 442 L HA 0.079 4.419 4.340 0.000 0.000 0.288 442 L C 1.082 177.762 176.870 -0.317 0.000 1.079 442 L CA -0.509 54.120 54.840 -0.353 0.000 0.830 442 L CB 0.383 42.061 42.059 -0.635 0.000 1.200 442 L HN 0.679 nan 8.230 nan 0.000 0.438 443 N N 2.989 121.553 118.700 -0.227 0.000 2.120 443 N HA -0.137 4.603 4.740 0.000 0.000 0.188 443 N C 1.780 177.113 175.510 -0.295 0.000 1.024 443 N CA 1.400 54.336 53.050 -0.190 0.000 0.852 443 N CB -0.105 38.331 38.487 -0.084 0.000 1.003 443 N HN 0.793 nan 8.380 nan 0.000 0.424 444 G N 2.344 110.921 108.800 -0.371 0.000 2.587 444 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 444 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 444 G C -0.746 173.497 174.900 -1.093 0.000 1.240 444 G CA 0.843 45.505 45.100 -0.730 0.000 0.794 444 G HN 0.311 nan 8.290 nan 0.000 0.580 445 P HA -0.109 nan 4.420 nan 0.000 0.216 445 P C 2.142 179.378 177.300 -0.107 0.000 1.157 445 P CA 0.923 63.844 63.100 -0.298 0.000 0.880 445 P CB -0.170 31.219 31.700 -0.518 0.000 0.791 446 L N -1.057 120.013 121.223 -0.254 0.000 2.079 446 L HA -0.242 4.098 4.340 0.000 0.000 0.210 446 L C 2.771 179.601 176.870 -0.067 0.000 1.081 446 L CA 1.612 56.364 54.840 -0.147 0.000 0.752 446 L CB -0.814 41.124 42.059 -0.201 0.000 0.896 446 L HN 0.064 nan 8.230 nan 0.000 0.433 447 Q N -0.551 119.155 119.800 -0.157 0.000 2.084 447 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 447 Q C 2.189 178.246 176.000 0.096 0.000 0.978 447 Q CA 1.703 57.456 55.803 -0.083 0.000 0.844 447 Q CB -0.066 28.564 28.738 -0.180 0.000 0.898 447 Q HN 0.462 nan 8.270 nan 0.000 0.426 448 W N 0.585 121.968 121.300 0.138 0.000 2.388 448 W HA -0.138 4.522 4.660 0.000 0.000 0.294 448 W C 2.011 178.608 176.519 0.130 0.000 1.212 448 W CA 0.365 57.797 57.345 0.146 0.000 1.271 448 W CB -0.992 28.594 29.460 0.210 0.000 1.126 448 W HN 0.283 nan 8.180 nan 0.000 0.535 449 L N 0.524 121.981 121.223 0.390 0.000 2.017 449 L HA -0.254 4.086 4.340 0.000 0.000 0.208 449 L C 2.261 179.212 176.870 0.136 0.000 1.073 449 L CA 2.423 57.414 54.840 0.251 0.000 0.745 449 L CB -0.796 41.405 42.059 0.237 0.000 0.894 449 L HN -0.090 nan 8.230 nan 0.000 0.432 450 D N -0.063 120.400 120.400 0.104 0.000 2.126 450 D HA -0.289 4.351 4.640 0.000 0.000 0.190 450 D C 2.084 178.442 176.300 0.097 0.000 1.001 450 D CA 1.969 56.013 54.000 0.074 0.000 0.841 450 D CB 0.061 40.894 40.800 0.055 0.000 0.949 450 D HN 0.223 nan 8.370 nan 0.000 0.446 451 K N -0.465 120.009 120.400 0.124 0.000 2.074 451 K HA -0.133 4.187 4.320 0.000 0.000 0.209 451 K C 2.155 178.816 176.600 0.102 0.000 1.048 451 K CA 1.372 57.729 56.287 0.117 0.000 0.926 451 K CB -0.154 32.432 32.500 0.144 0.000 0.713 451 K HN 0.144 nan 8.250 nan 0.000 0.444 452 V N 1.380 121.354 119.914 0.100 0.000 2.871 452 V HA -0.122 3.998 4.120 0.000 0.000 0.256 452 V C 2.060 178.208 176.094 0.089 0.000 1.082 452 V CA 1.072 63.419 62.300 0.078 0.000 1.105 452 V CB -0.297 31.558 31.823 0.053 0.000 0.713 452 V HN 0.272 nan 8.190 nan 0.000 0.473 453 L N 0.695 121.972 121.223 0.089 0.000 2.044 453 L HA -0.107 4.233 4.340 0.000 0.000 0.205 453 L C 2.694 179.704 176.870 0.233 0.000 1.075 453 L CA 1.956 56.869 54.840 0.121 0.000 0.747 453 L CB -0.761 41.332 42.059 0.057 0.000 0.903 453 L HN 0.552 nan 8.230 nan 0.000 0.435 454 T N -3.332 111.322 114.554 0.166 0.000 3.118 454 T HA -0.181 4.169 4.350 0.000 0.000 0.269 454 T C 1.229 176.008 174.700 0.132 0.000 1.166 454 T CA 1.014 63.203 62.100 0.149 0.000 1.073 454 T CB -0.129 68.802 68.868 0.105 0.000 0.884 454 T HN 0.473 nan 8.240 nan 0.000 0.550 455 Q N -1.075 118.813 119.800 0.147 0.000 2.143 455 Q HA 0.367 4.707 4.340 0.000 0.000 0.242 455 Q C 1.169 177.252 176.000 0.138 0.000 0.790 455 Q CA -0.340 55.532 55.803 0.114 0.000 0.954 455 Q CB 0.413 29.203 28.738 0.086 0.000 1.155 455 Q HN 0.356 nan 8.270 nan 0.000 0.474 456 M N 0.936 120.675 119.600 0.231 0.000 2.740 456 M HA 0.100 4.580 4.480 0.000 0.000 0.230 456 M C 0.956 177.410 176.300 0.256 0.000 1.100 456 M CA 0.997 56.479 55.300 0.304 0.000 1.047 456 M CB -1.260 31.618 32.600 0.464 0.000 1.652 456 M HN 0.374 nan 8.290 nan 0.000 0.528 457 G N 1.027 109.886 108.800 0.098 0.000 2.550 457 G HA2 -0.262 3.698 3.960 0.000 0.000 0.277 457 G HA3 -0.262 3.698 3.960 0.000 0.000 0.277 457 G C -0.075 174.618 174.900 -0.345 0.000 1.190 457 G CA 0.282 45.346 45.100 -0.059 0.000 0.971 457 G HN 0.728 nan 8.290 nan 0.000 0.559 458 S N -0.355 115.095 115.700 -0.416 0.000 2.697 458 S HA 0.808 5.278 4.470 0.000 0.000 0.289 458 S C -3.144 171.171 174.600 -0.476 0.000 1.149 458 S CA -0.355 57.427 58.200 -0.696 0.000 0.850 458 S CB 1.858 64.828 63.200 -0.383 0.000 1.151 458 S HN 0.761 nan 8.310 nan 0.000 0.491 459 P HA 0.281 nan 4.420 nan 0.000 0.271 459 P C 0.695 177.946 177.300 -0.083 0.000 1.218 459 P CA -0.391 62.635 63.100 -0.123 0.000 0.780 459 P CB 0.904 32.565 31.700 -0.065 0.000 0.901 460 S N 1.186 116.868 115.700 -0.030 0.000 2.362 460 S HA -0.029 4.441 4.470 0.000 0.000 0.221 460 S C 0.789 175.375 174.600 -0.022 0.000 1.032 460 S CA 0.410 58.596 58.200 -0.024 0.000 0.973 460 S CB -0.527 62.670 63.200 -0.005 0.000 0.849 460 S HN 0.182 nan 8.310 nan 0.000 0.465 461 V N 4.390 124.296 119.914 -0.014 0.000 2.359 461 V HA 0.261 4.381 4.120 0.000 0.000 0.248 461 V C 0.765 176.847 176.094 -0.020 0.000 1.091 461 V CA -0.253 62.039 62.300 -0.013 0.000 1.103 461 V CB -1.176 30.643 31.823 -0.007 0.000 1.176 461 V HN 0.471 nan 8.190 nan 0.000 0.488 462 R N 3.496 123.982 120.500 -0.022 0.000 2.802 462 R HA -0.001 4.339 4.340 0.000 0.000 0.264 462 R C -0.142 176.147 176.300 -0.019 0.000 0.996 462 R CA 0.516 56.601 56.100 -0.024 0.000 1.123 462 R CB 0.179 30.467 30.300 -0.020 0.000 0.996 462 R HN 0.697 nan 8.270 nan 0.000 0.444 463 C N 4.093 123.382 119.300 -0.019 0.000 2.345 463 C HA 0.535 4.995 4.460 0.000 0.000 0.323 463 C C 0.461 175.445 174.990 -0.009 0.000 1.276 463 C CA -0.056 58.954 59.018 -0.013 0.000 1.543 463 C CB -0.054 27.678 27.740 -0.014 0.000 2.211 463 C HN 1.001 nan 8.230 nan 0.000 0.493 466 M N 0.000 119.601 119.600 0.001 0.000 2.572 466 M HA 0.000 4.480 4.480 0.000 0.000 0.227 466 M CA 0.000 55.301 55.300 0.002 0.000 0.988 466 M CB 0.000 32.601 32.600 0.002 0.000 1.302 466 M HN 0.000 nan 8.290 nan 0.000 0.411